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 1dck_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTDLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HLVAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.059 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 Q N 1.854 121.725 119.800 0.118 0.000 2.309 2 Q HA 0.377 4.716 4.340 -0.001 0.000 0.264 2 Q C -1.258 174.867 176.000 0.208 0.000 1.008 2 Q CA -0.477 55.436 55.803 0.183 0.000 0.853 2 Q CB 2.013 30.893 28.738 0.237 0.000 1.314 2 Q HN 0.673 nan 8.270 nan 0.000 0.448 3 D N 3.367 123.865 120.400 0.164 0.000 2.411 3 D HA 0.235 4.874 4.640 -0.001 0.000 0.225 3 D C -1.560 174.867 176.300 0.211 0.000 1.156 3 D CA 0.081 54.142 54.000 0.102 0.000 0.874 3 D CB -0.042 40.801 40.800 0.070 0.000 1.034 3 D HN 0.382 nan 8.370 nan 0.000 0.502 4 Y N -0.322 120.027 120.300 0.082 0.000 2.625 4 Y HA 0.668 5.217 4.550 -0.001 0.000 0.338 4 Y C -1.150 174.822 175.900 0.120 0.000 1.123 4 Y CA -1.225 56.943 58.100 0.113 0.000 1.046 4 Y CB 0.987 39.522 38.460 0.123 0.000 1.299 4 Y HN 0.006 nan 8.280 nan 0.000 0.464 5 T N 2.005 116.700 114.554 0.236 0.000 2.856 5 T HA 0.564 4.913 4.350 -0.001 0.000 0.283 5 T C -1.090 173.658 174.700 0.080 0.000 1.008 5 T CA -0.715 61.410 62.100 0.041 0.000 0.997 5 T CB 1.632 70.496 68.868 -0.007 0.000 0.992 5 T HN 0.588 nan 8.240 nan 0.000 0.454 6 V N 4.752 124.639 119.914 -0.044 0.000 2.364 6 V HA 0.277 4.396 4.120 -0.001 0.000 0.272 6 V C 0.044 176.024 176.094 -0.191 0.000 1.036 6 V CA -0.741 61.551 62.300 -0.013 0.000 0.880 6 V CB 0.265 32.059 31.823 -0.048 0.000 0.991 6 V HN 0.815 nan 8.190 nan 0.000 0.460 7 H N 5.298 124.412 119.070 0.074 0.000 2.489 7 H HA 0.464 5.019 4.556 -0.001 0.000 0.322 7 H C -0.633 174.652 175.328 -0.072 0.000 1.091 7 H CA -0.599 55.497 56.048 0.079 0.000 1.291 7 H CB 2.039 31.832 29.762 0.052 0.000 1.436 7 H HN 0.351 nan 8.280 nan 0.000 0.480 8 I N 4.014 124.644 120.570 0.100 0.000 2.354 8 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 8 I C 0.165 176.297 176.117 0.024 0.000 0.989 8 I CA -0.680 60.622 61.300 0.004 0.000 1.188 8 I CB 1.519 39.511 38.000 -0.014 0.000 1.342 8 I HN 0.216 nan 8.210 nan 0.000 0.457 9 V N 5.694 125.571 119.914 -0.061 0.000 2.483 9 V HA 0.543 4.662 4.120 -0.001 0.000 0.297 9 V C -0.762 175.318 176.094 -0.023 0.000 1.027 9 V CA -0.398 61.880 62.300 -0.038 0.000 0.855 9 V CB 2.340 34.096 31.823 -0.111 0.000 0.995 9 V HN 0.725 nan 8.190 nan 0.000 0.424 10 D N 2.779 123.180 120.400 0.002 0.000 2.878 10 D HA 0.146 4.785 4.640 -0.001 0.000 0.211 10 D C 0.329 176.634 176.300 0.008 0.000 1.271 10 D CA -0.277 53.724 54.000 0.002 0.000 0.845 10 D CB 2.401 43.200 40.800 -0.002 0.000 1.679 10 D HN 0.661 nan 8.370 nan 0.000 0.536 11 D N 1.721 122.127 120.400 0.010 0.000 2.310 11 D HA -0.118 4.521 4.640 -0.001 0.000 0.212 11 D C -0.237 176.065 176.300 0.003 0.000 0.965 11 D CA 0.594 54.601 54.000 0.011 0.000 0.879 11 D CB 0.405 41.213 40.800 0.013 0.000 0.921 11 D HN 0.379 nan 8.370 nan 0.000 0.510 12 E N 1.113 121.312 120.200 -0.002 0.000 2.014 12 E HA 0.077 4.427 4.350 -0.001 0.000 0.275 12 E C 0.664 177.250 176.600 -0.024 0.000 0.997 12 E CA -0.254 56.140 56.400 -0.010 0.000 0.804 12 E CB 1.496 31.192 29.700 -0.007 0.000 1.090 12 E HN 0.205 nan 8.360 nan 0.000 0.401 13 E N 4.854 125.037 120.200 -0.028 0.000 2.086 13 E HA -0.201 4.148 4.350 -0.001 0.000 0.200 13 E C -0.685 175.871 176.600 -0.074 0.000 1.012 13 E CA 1.398 57.770 56.400 -0.047 0.000 0.812 13 E CB -0.233 29.445 29.700 -0.037 0.000 0.743 13 E HN 0.388 nan 8.360 nan 0.000 0.453 14 P HA -0.100 nan 4.420 nan 0.000 0.221 14 P C 1.533 178.779 177.300 -0.090 0.000 1.150 14 P CA 0.955 64.008 63.100 -0.078 0.000 0.800 14 P CB 0.051 31.721 31.700 -0.050 0.000 0.787 15 V N 0.727 120.603 119.914 -0.063 0.000 2.379 15 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 15 V C 2.992 179.045 176.094 -0.068 0.000 1.044 15 V CA 1.658 63.928 62.300 -0.052 0.000 1.036 15 V CB -1.220 30.592 31.823 -0.017 0.000 0.664 15 V HN 0.036 nan 8.190 nan 0.000 0.453 16 R N 0.502 120.957 120.500 -0.074 0.000 2.096 16 R HA -0.204 4.135 4.340 -0.001 0.000 0.240 16 R C 2.376 178.571 176.300 -0.176 0.000 1.139 16 R CA 1.850 57.897 56.100 -0.089 0.000 0.952 16 R CB -0.170 30.087 30.300 -0.071 0.000 0.854 16 R HN 0.480 nan 8.270 nan 0.000 0.436 17 K N -0.534 119.707 120.400 -0.265 0.000 2.057 17 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 17 K C 2.242 178.461 176.600 -0.635 0.000 1.050 17 K CA 1.433 57.385 56.287 -0.558 0.000 0.935 17 K CB -0.201 31.956 32.500 -0.571 0.000 0.715 17 K HN 0.122 nan 8.250 nan 0.000 0.439 18 S N 1.533 117.048 115.700 -0.309 0.000 2.368 18 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 18 S C 1.964 176.525 174.600 -0.065 0.000 1.030 18 S CA 0.716 58.828 58.200 -0.146 0.000 0.999 18 S CB -0.184 62.969 63.200 -0.078 0.000 0.844 18 S HN 0.265 nan 8.310 nan 0.000 0.459 19 L N 0.932 122.119 121.223 -0.060 0.000 1.994 19 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 19 L C 2.895 179.769 176.870 0.006 0.000 1.071 19 L CA 1.669 56.514 54.840 0.009 0.000 0.745 19 L CB -1.042 41.033 42.059 0.026 0.000 0.892 19 L HN 0.512 nan 8.230 nan 0.000 0.431 20 A N -0.034 122.756 122.820 -0.050 0.000 1.883 20 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 20 A C 1.942 179.640 177.584 0.191 0.000 1.186 20 A CA 1.733 53.776 52.037 0.009 0.000 0.624 20 A CB -0.847 18.114 19.000 -0.066 0.000 0.822 20 A HN 0.421 nan 8.150 nan 0.000 0.444 21 F N -0.815 119.137 119.950 0.004 0.000 2.134 21 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 21 F C 2.461 178.274 175.800 0.022 0.000 1.097 21 F CA 1.090 59.096 58.000 0.009 0.000 1.264 21 F CB -0.898 38.104 39.000 0.003 0.000 1.001 21 F HN 0.234 nan 8.300 nan 0.000 0.479 22 M N 0.033 119.764 119.600 0.218 0.000 2.117 22 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 22 M C 2.041 178.426 176.300 0.141 0.000 1.065 22 M CA 1.722 57.109 55.300 0.145 0.000 1.114 22 M CB -0.861 31.804 32.600 0.108 0.000 1.361 22 M HN 0.195 nan 8.290 nan 0.000 0.408 23 L N -0.071 121.227 121.223 0.125 0.000 2.109 23 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 23 L C 2.562 179.570 176.870 0.231 0.000 1.086 23 L CA 1.749 56.673 54.840 0.139 0.000 0.760 23 L CB -1.041 41.003 42.059 -0.025 0.000 0.910 23 L HN 0.433 nan 8.230 nan 0.000 0.437 24 T N -3.097 111.558 114.554 0.169 0.000 2.821 24 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 24 T C 1.902 176.660 174.700 0.097 0.000 1.046 24 T CA 0.742 62.919 62.100 0.129 0.000 1.139 24 T CB -0.171 68.754 68.868 0.096 0.000 0.871 24 T HN 0.034 nan 8.240 nan 0.000 0.454 25 M N 2.028 121.685 119.600 0.095 0.000 2.346 25 M HA 0.039 4.518 4.480 -0.001 0.000 0.263 25 M C 1.342 177.687 176.300 0.074 0.000 1.064 25 M CA 0.930 56.267 55.300 0.061 0.000 1.083 25 M CB -1.181 31.456 32.600 0.061 0.000 1.399 25 M HN 0.389 nan 8.290 nan 0.000 0.435 26 N N -0.210 118.572 118.700 0.138 0.000 2.276 26 N HA 0.162 4.901 4.740 -0.001 0.000 0.212 26 N C 1.059 176.593 175.510 0.039 0.000 1.127 26 N CA 0.701 53.837 53.050 0.144 0.000 0.834 26 N CB 0.690 39.335 38.487 0.263 0.000 1.014 26 N HN 0.528 nan 8.380 nan 0.000 0.491 27 G N 0.629 109.430 108.800 0.002 0.000 2.176 27 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 27 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 27 G C -0.003 174.761 174.900 -0.227 0.000 0.979 27 G CA -0.259 44.761 45.100 -0.134 0.000 0.641 27 G HN 0.256 nan 8.290 nan 0.000 0.530 28 F N 1.493 121.406 119.950 -0.062 0.000 2.382 28 F HA 0.640 5.167 4.527 -0.001 0.000 0.331 28 F C 1.013 176.737 175.800 -0.126 0.000 1.121 28 F CA -0.035 57.893 58.000 -0.120 0.000 1.183 28 F CB 1.189 40.138 39.000 -0.085 0.000 1.207 28 F HN 0.273 nan 8.300 nan 0.000 0.555 29 A N 2.519 125.338 122.820 -0.002 0.000 2.362 29 A HA 0.615 4.934 4.320 -0.001 0.000 0.276 29 A C -0.777 176.794 177.584 -0.020 0.000 1.153 29 A CA -0.400 51.614 52.037 -0.038 0.000 0.813 29 A CB 0.089 19.035 19.000 -0.091 0.000 1.081 29 A HN 0.541 nan 8.150 nan 0.000 0.507 30 V N 2.891 122.793 119.914 -0.019 0.000 2.789 30 V HA 0.551 4.670 4.120 -0.001 0.000 0.311 30 V C -0.104 175.942 176.094 -0.081 0.000 1.073 30 V CA -0.764 61.507 62.300 -0.049 0.000 0.921 30 V CB 2.082 33.910 31.823 0.008 0.000 1.009 30 V HN 0.925 nan 8.190 nan 0.000 0.426 31 K N 4.061 124.376 120.400 -0.141 0.000 2.471 31 K HA 0.642 4.961 4.320 -0.001 0.000 0.252 31 K C -1.188 175.328 176.600 -0.140 0.000 0.938 31 K CA -0.625 55.571 56.287 -0.152 0.000 0.796 31 K CB 1.749 34.159 32.500 -0.150 0.000 1.161 31 K HN 0.676 nan 8.250 nan 0.000 0.425 32 M N 3.715 123.206 119.600 -0.182 0.000 2.318 32 M HA 0.290 4.769 4.480 -0.001 0.000 0.347 32 M C -0.460 175.665 176.300 -0.291 0.000 1.175 32 M CA -0.528 54.691 55.300 -0.135 0.000 1.075 32 M CB 1.152 33.692 32.600 -0.099 0.000 1.614 32 M HN 0.516 nan 8.290 nan 0.000 0.456 33 H N 1.716 120.796 119.070 0.017 0.000 2.569 33 H HA 0.208 4.763 4.556 -0.001 0.000 0.357 33 H C -0.107 175.236 175.328 0.026 0.000 1.153 33 H CA -0.449 55.626 56.048 0.045 0.000 1.193 33 H CB 1.761 31.611 29.762 0.146 0.000 1.602 33 H HN 0.695 nan 8.280 nan 0.000 0.523 34 Q N 0.999 120.874 119.800 0.124 0.000 2.170 34 Q HA -0.043 4.296 4.340 -0.001 0.000 0.203 34 Q C 0.201 176.252 176.000 0.085 0.000 0.976 34 Q CA 1.226 57.073 55.803 0.073 0.000 0.858 34 Q CB 0.378 29.148 28.738 0.054 0.000 0.907 34 Q HN 0.660 nan 8.270 nan 0.000 0.433 35 S N -3.489 112.287 115.700 0.127 0.000 2.636 35 S HA 0.574 5.043 4.470 -0.001 0.000 0.266 35 S C 0.152 174.830 174.600 0.130 0.000 1.147 35 S CA -0.522 57.738 58.200 0.100 0.000 0.815 35 S CB 0.626 63.869 63.200 0.072 0.000 1.119 35 S HN -0.003 nan 8.310 nan 0.000 0.470 36 A N 0.664 123.543 122.820 0.098 0.000 1.933 36 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 36 A C 1.944 179.605 177.584 0.128 0.000 1.175 36 A CA 1.823 53.931 52.037 0.117 0.000 0.628 36 A CB -0.961 18.084 19.000 0.074 0.000 0.814 36 A HN 0.816 nan 8.150 nan 0.000 0.444 37 E N 0.265 120.518 120.200 0.087 0.000 2.150 37 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 37 E C 2.171 178.813 176.600 0.071 0.000 0.985 37 E CA 1.156 57.594 56.400 0.064 0.000 0.814 37 E CB -0.329 29.398 29.700 0.045 0.000 0.752 37 E HN 0.484 nan 8.360 nan 0.000 0.466 38 A N 0.251 123.135 122.820 0.106 0.000 1.898 38 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 38 A C 2.102 179.775 177.584 0.148 0.000 1.181 38 A CA 1.145 53.261 52.037 0.131 0.000 0.620 38 A CB -0.819 18.277 19.000 0.160 0.000 0.819 38 A HN 0.355 nan 8.150 nan 0.000 0.442 39 F N 0.502 120.453 119.950 0.001 0.000 2.102 39 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 39 F C 1.907 177.671 175.800 -0.061 0.000 1.105 39 F CA 1.485 59.377 58.000 -0.180 0.000 1.239 39 F CB -0.242 38.549 39.000 -0.348 0.000 0.991 39 F HN 0.188 nan 8.300 nan 0.000 0.474 40 L N 0.598 121.728 121.223 -0.155 0.000 2.081 40 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 40 L C 2.304 179.043 176.870 -0.218 0.000 1.080 40 L CA 2.261 56.979 54.840 -0.203 0.000 0.754 40 L CB -1.615 40.425 42.059 -0.032 0.000 0.893 40 L HN 0.338 nan 8.230 nan 0.000 0.433 41 A N -0.948 121.806 122.820 -0.110 0.000 1.898 41 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 41 A C 2.083 179.630 177.584 -0.062 0.000 1.181 41 A CA 1.429 53.432 52.037 -0.055 0.000 0.620 41 A CB -0.882 18.130 19.000 0.021 0.000 0.819 41 A HN 0.499 nan 8.150 nan 0.000 0.442 42 F N 0.790 120.603 119.950 -0.228 0.000 2.456 42 F HA 0.190 4.716 4.527 -0.001 0.000 0.298 42 F C 2.354 177.943 175.800 -0.352 0.000 1.104 42 F CA 0.427 58.304 58.000 -0.205 0.000 1.435 42 F CB -0.255 38.709 39.000 -0.059 0.000 1.078 42 F HN 0.252 nan 8.300 nan 0.000 0.546 43 A N 1.287 123.729 122.820 -0.630 0.000 1.940 43 A HA -0.228 4.092 4.320 -0.001 0.000 0.221 43 A C -0.239 177.066 177.584 -0.465 0.000 1.190 43 A CA 2.219 53.834 52.037 -0.702 0.000 0.647 43 A CB -2.179 16.401 19.000 -0.700 0.000 0.821 43 A HN 0.370 nan 8.150 nan 0.000 0.457 44 P HA -0.046 nan 4.420 nan 0.000 0.226 44 P C 0.299 177.414 177.300 -0.309 0.000 1.153 44 P CA 1.123 64.064 63.100 -0.266 0.000 0.777 44 P CB 0.014 31.596 31.700 -0.196 0.000 0.794 45 D N -1.449 118.646 120.400 -0.509 0.000 2.339 45 D HA 0.033 4.672 4.640 -0.001 0.000 0.217 45 D C 0.292 176.287 176.300 -0.509 0.000 1.050 45 D CA 0.253 53.931 54.000 -0.537 0.000 0.856 45 D CB 0.235 40.613 40.800 -0.705 0.000 0.922 45 D HN 0.017 nan 8.370 nan 0.000 0.518 46 V N 2.469 122.098 119.914 -0.474 0.000 2.521 46 V HA 0.065 4.184 4.120 -0.001 0.000 0.286 46 V C 0.552 176.621 176.094 -0.042 0.000 1.034 46 V CA 0.077 62.263 62.300 -0.191 0.000 1.045 46 V CB 0.821 32.544 31.823 -0.167 0.000 0.974 46 V HN -0.064 nan 8.190 nan 0.000 0.480 47 R N 4.532 125.073 120.500 0.068 0.000 2.360 47 R HA 0.366 4.706 4.340 -0.001 0.000 0.318 47 R C -0.025 176.371 176.300 0.159 0.000 0.950 47 R CA -0.711 55.438 56.100 0.082 0.000 0.837 47 R CB 0.786 31.128 30.300 0.070 0.000 1.165 47 R HN 0.818 nan 8.270 nan 0.000 0.458 48 N N 0.984 119.772 118.700 0.147 0.000 2.641 48 N HA -0.160 4.579 4.740 -0.001 0.000 0.267 48 N C -0.432 175.261 175.510 0.306 0.000 1.087 48 N CA 1.503 54.670 53.050 0.196 0.000 0.731 48 N CB -0.350 38.257 38.487 0.199 0.000 0.886 48 N HN 0.864 nan 8.380 nan 0.000 0.547 49 G N -0.912 108.073 108.800 0.309 0.000 2.563 49 G HA2 0.683 4.642 3.960 -0.001 0.000 0.302 49 G HA3 0.683 4.642 3.960 -0.001 0.000 0.302 49 G C -0.465 174.648 174.900 0.354 0.000 1.301 49 G CA -0.426 44.955 45.100 0.468 0.000 0.965 49 G HN 0.145 nan 8.290 nan 0.000 0.480 50 V N 0.872 121.014 119.914 0.381 0.000 2.715 50 V HA 0.641 4.760 4.120 -0.001 0.000 0.310 50 V C -0.596 175.610 176.094 0.186 0.000 1.054 50 V CA -0.799 61.621 62.300 0.200 0.000 0.928 50 V CB 1.797 33.699 31.823 0.130 0.000 1.007 50 V HN 0.746 nan 8.190 nan 0.000 0.437 51 L N 4.575 125.820 121.223 0.038 0.000 2.329 51 L HA 0.777 5.116 4.340 -0.001 0.000 0.279 51 L C -0.832 175.966 176.870 -0.121 0.000 1.014 51 L CA -0.031 54.743 54.840 -0.110 0.000 0.814 51 L CB 1.929 43.843 42.059 -0.242 0.000 1.257 51 L HN 0.403 nan 8.230 nan 0.000 0.424 52 V N 4.222 124.048 119.914 -0.147 0.000 2.376 52 V HA 0.590 4.709 4.120 -0.001 0.000 0.287 52 V C -0.151 175.860 176.094 -0.138 0.000 1.015 52 V CA -0.301 61.918 62.300 -0.134 0.000 0.834 52 V CB 1.440 33.184 31.823 -0.132 0.000 1.001 52 V HN 0.901 nan 8.190 nan 0.000 0.428 53 T N 2.633 117.116 114.554 -0.118 0.000 2.900 53 T HA 0.451 4.800 4.350 -0.001 0.000 0.295 53 T C -0.904 173.767 174.700 -0.049 0.000 1.044 53 T CA -0.508 61.536 62.100 -0.092 0.000 0.995 53 T CB 1.798 70.605 68.868 -0.101 0.000 1.072 53 T HN 0.812 nan 8.240 nan 0.000 0.473 54 D N 2.252 122.637 120.400 -0.025 0.000 2.339 54 D HA 0.326 4.965 4.640 -0.001 0.000 0.245 54 D C 1.248 177.549 176.300 0.002 0.000 1.115 54 D CA -0.310 53.691 54.000 0.002 0.000 0.917 54 D CB 0.767 41.575 40.800 0.014 0.000 1.192 54 D HN 0.447 nan 8.370 nan 0.000 0.428 55 L N 1.740 122.969 121.223 0.011 0.000 2.130 55 L HA 0.149 4.488 4.340 -0.001 0.000 0.200 55 L C 1.133 178.008 176.870 0.008 0.000 1.075 55 L CA 0.408 55.252 54.840 0.006 0.000 0.768 55 L CB -0.194 41.868 42.059 0.005 0.000 0.933 55 L HN 0.289 nan 8.230 nan 0.000 0.451 56 R N 1.691 122.198 120.500 0.012 0.000 2.325 56 R HA 0.334 4.673 4.340 -0.001 0.000 0.323 56 R C -0.909 175.398 176.300 0.012 0.000 1.177 56 R CA 0.374 56.480 56.100 0.011 0.000 1.018 56 R CB 0.077 30.385 30.300 0.013 0.000 1.070 56 R HN 0.260 nan 8.270 nan 0.000 0.495 57 M N 3.861 123.468 119.600 0.011 0.000 2.267 57 M HA 0.255 4.734 4.480 -0.001 0.000 0.289 57 M C -1.558 174.750 176.300 0.012 0.000 1.043 57 M CA -2.001 53.307 55.300 0.013 0.000 0.928 57 M CB 2.787 35.396 32.600 0.015 0.000 1.613 57 M HN 0.129 nan 8.290 nan 0.000 0.450 58 P HA -0.186 nan 4.420 nan 0.000 0.215 58 P C 0.252 177.559 177.300 0.011 0.000 1.157 58 P CA 1.752 64.858 63.100 0.010 0.000 0.874 58 P CB 0.257 31.963 31.700 0.009 0.000 0.790 59 D N -1.013 119.396 120.400 0.015 0.000 2.162 59 D HA 0.059 4.698 4.640 -0.001 0.000 0.203 59 D C 1.232 177.542 176.300 0.017 0.000 0.967 59 D CA 0.961 54.971 54.000 0.016 0.000 0.840 59 D CB 0.051 40.863 40.800 0.019 0.000 0.972 59 D HN 0.214 nan 8.370 nan 0.000 0.482 60 M N 0.669 120.281 119.600 0.020 0.000 2.221 60 M HA 0.173 4.652 4.480 -0.001 0.000 0.259 60 M C -1.002 175.309 176.300 0.020 0.000 1.001 60 M CA -0.378 54.934 55.300 0.020 0.000 1.009 60 M CB 1.669 34.286 32.600 0.028 0.000 1.939 60 M HN -0.057 nan 8.290 nan 0.000 0.477 61 S N 2.840 118.548 115.700 0.014 0.000 2.596 61 S HA 0.382 4.852 4.470 -0.001 0.000 0.260 61 S C 1.142 175.749 174.600 0.012 0.000 1.336 61 S CA 0.187 58.393 58.200 0.010 0.000 0.993 61 S CB 1.100 64.303 63.200 0.005 0.000 0.923 61 S HN 0.925 nan 8.310 nan 0.000 0.567 62 G N 0.087 108.891 108.800 0.007 0.000 2.422 62 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.218 62 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.218 62 G C 1.188 176.091 174.900 0.005 0.000 1.146 62 G CA 0.805 45.907 45.100 0.004 0.000 0.769 62 G HN 0.634 nan 8.290 nan 0.000 0.547 63 V N 0.834 120.750 119.914 0.002 0.000 2.427 63 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 63 V C 2.650 178.747 176.094 0.005 0.000 1.051 63 V CA 2.141 64.441 62.300 0.000 0.000 1.048 63 V CB -0.502 31.317 31.823 -0.006 0.000 0.666 63 V HN 0.490 nan 8.190 nan 0.000 0.456 64 E N -0.014 120.191 120.200 0.008 0.000 2.110 64 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 64 E C 2.135 178.746 176.600 0.019 0.000 0.988 64 E CA 1.262 57.669 56.400 0.011 0.000 0.804 64 E CB -0.242 29.464 29.700 0.011 0.000 0.745 64 E HN 0.430 nan 8.360 nan 0.000 0.458 65 L N 1.155 122.395 121.223 0.028 0.000 2.017 65 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 65 L C 2.028 178.927 176.870 0.049 0.000 1.073 65 L CA 1.577 56.446 54.840 0.050 0.000 0.745 65 L CB -0.378 41.720 42.059 0.065 0.000 0.894 65 L HN 0.112 nan 8.230 nan 0.000 0.432 66 L N -0.850 120.393 121.223 0.032 0.000 2.046 66 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 66 L C 2.770 179.651 176.870 0.018 0.000 1.077 66 L CA 1.327 56.183 54.840 0.026 0.000 0.747 66 L CB -0.576 41.490 42.059 0.011 0.000 0.896 66 L HN 0.279 nan 8.230 nan 0.000 0.432 67 R N 0.142 120.650 120.500 0.012 0.000 2.081 67 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 67 R C 1.998 178.301 176.300 0.006 0.000 1.131 67 R CA 1.709 57.813 56.100 0.007 0.000 0.960 67 R CB -0.488 29.814 30.300 0.003 0.000 0.856 67 R HN 0.456 nan 8.270 nan 0.000 0.436 68 N N 0.571 119.277 118.700 0.009 0.000 2.120 68 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 68 N C 1.735 177.243 175.510 -0.003 0.000 1.024 68 N CA 0.905 53.956 53.050 0.003 0.000 0.852 68 N CB -0.052 38.439 38.487 0.007 0.000 1.003 68 N HN 0.092 nan 8.380 nan 0.000 0.424 69 L N -0.168 121.062 121.223 0.010 0.000 2.093 69 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 69 L C 2.510 179.379 176.870 -0.002 0.000 1.085 69 L CA 1.085 55.928 54.840 0.005 0.000 0.755 69 L CB -0.729 41.358 42.059 0.046 0.000 0.904 69 L HN 0.270 nan 8.230 nan 0.000 0.435 70 G N -0.367 108.435 108.800 0.004 0.000 2.440 70 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 70 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 70 G C 1.145 176.042 174.900 -0.006 0.000 1.154 70 G CA 0.974 46.074 45.100 0.000 0.000 0.767 70 G HN 0.284 nan 8.290 nan 0.000 0.552 71 D N 0.566 120.961 120.400 -0.008 0.000 2.123 71 D HA -0.076 4.564 4.640 -0.001 0.000 0.196 71 D C 2.495 178.785 176.300 -0.017 0.000 0.992 71 D CA 0.534 54.527 54.000 -0.011 0.000 0.833 71 D CB -0.306 40.487 40.800 -0.012 0.000 0.954 71 D HN 0.316 nan 8.370 nan 0.000 0.455 72 L N -0.470 120.739 121.223 -0.024 0.000 2.551 72 L HA -0.034 4.305 4.340 -0.001 0.000 0.228 72 L C 1.520 178.372 176.870 -0.030 0.000 1.153 72 L CA 0.726 55.546 54.840 -0.034 0.000 0.851 72 L CB -0.799 41.229 42.059 -0.052 0.000 0.959 72 L HN 0.143 nan 8.230 nan 0.000 0.451 73 K N 0.342 120.729 120.400 -0.021 0.000 3.129 73 K HA -0.210 4.109 4.320 -0.001 0.000 0.273 73 K C -0.012 176.577 176.600 -0.018 0.000 1.123 73 K CA 1.573 57.850 56.287 -0.016 0.000 0.800 73 K CB -3.078 29.413 32.500 -0.015 0.000 1.238 73 K HN 0.431 nan 8.250 nan 0.000 0.492 74 I N 1.068 121.624 120.570 -0.023 0.000 2.353 74 I HA 0.215 4.385 4.170 -0.001 0.000 0.293 74 I C 0.702 176.816 176.117 -0.005 0.000 0.992 74 I CA -0.750 60.534 61.300 -0.027 0.000 1.268 74 I CB 1.846 39.814 38.000 -0.053 0.000 1.387 74 I HN 0.479 nan 8.210 nan 0.000 0.478 75 N N 8.302 127.003 118.700 0.003 0.000 2.500 75 N HA 0.382 5.121 4.740 -0.001 0.000 0.236 75 N C -1.125 174.407 175.510 0.036 0.000 1.022 75 N CA -0.274 52.788 53.050 0.021 0.000 0.935 75 N CB 0.659 39.161 38.487 0.025 0.000 1.147 75 N HN 0.516 nan 8.380 nan 0.000 0.512 76 I N 4.638 125.236 120.570 0.047 0.000 2.521 76 I HA 0.278 4.448 4.170 -0.001 0.000 0.277 76 I C -2.331 173.813 176.117 0.046 0.000 1.054 76 I CA -1.999 59.347 61.300 0.077 0.000 1.117 76 I CB 1.947 40.032 38.000 0.142 0.000 1.217 76 I HN 0.245 nan 8.210 nan 0.000 0.469 77 P HA 0.043 nan 4.420 nan 0.000 0.264 77 P C -0.710 176.561 177.300 -0.049 0.000 1.183 77 P CA 0.485 63.557 63.100 -0.047 0.000 0.763 77 P CB 0.588 32.258 31.700 -0.050 0.000 0.807 78 S N 2.734 118.384 115.700 -0.083 0.000 2.542 78 S HA 0.618 5.087 4.470 -0.001 0.000 0.293 78 S C -0.522 174.020 174.600 -0.097 0.000 1.089 78 S CA -0.563 57.592 58.200 -0.074 0.000 0.961 78 S CB 1.013 64.183 63.200 -0.049 0.000 1.062 78 S HN 0.217 nan 8.310 nan 0.000 0.483 79 I N 2.401 122.912 120.570 -0.099 0.000 2.433 79 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 79 I C -0.629 175.432 176.117 -0.093 0.000 1.001 79 I CA -0.678 60.554 61.300 -0.112 0.000 1.119 79 I CB 1.750 39.661 38.000 -0.148 0.000 1.289 79 I HN 0.316 nan 8.210 nan 0.000 0.438 80 V N 7.125 127.004 119.914 -0.057 0.000 2.495 80 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 80 V C 0.039 176.128 176.094 -0.008 0.000 1.031 80 V CA -0.549 61.738 62.300 -0.022 0.000 0.871 80 V CB 2.409 34.243 31.823 0.018 0.000 0.988 80 V HN 0.418 nan 8.190 nan 0.000 0.432 81 I N 4.382 124.942 120.570 -0.017 0.000 2.321 81 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 81 I C 0.234 176.391 176.117 0.067 0.000 0.998 81 I CA -0.026 61.279 61.300 0.008 0.000 1.227 81 I CB 1.761 39.767 38.000 0.010 0.000 1.368 81 I HN 0.513 nan 8.210 nan 0.000 0.466 82 T N 4.241 118.861 114.554 0.109 0.000 2.918 82 T HA 0.568 4.917 4.350 -0.001 0.000 0.286 82 T C 0.314 175.083 174.700 0.115 0.000 1.026 82 T CA -0.421 61.731 62.100 0.087 0.000 1.031 82 T CB 1.469 70.368 68.868 0.052 0.000 1.046 82 T HN 0.763 nan 8.240 nan 0.000 0.479 83 G N 1.244 110.094 108.800 0.083 0.000 2.664 83 G HA2 0.184 4.143 3.960 -0.001 0.000 0.242 83 G HA3 0.184 4.143 3.960 -0.001 0.000 0.242 83 G C -0.394 174.580 174.900 0.124 0.000 1.225 83 G CA -0.187 44.975 45.100 0.104 0.000 0.849 83 G HN 0.913 nan 8.290 nan 0.000 0.581 84 H N -0.300 118.801 119.070 0.052 0.000 3.138 84 H HA 0.363 4.918 4.556 -0.001 0.000 0.275 84 H C 1.493 176.839 175.328 0.030 0.000 0.997 84 H CA 1.413 57.490 56.048 0.049 0.000 1.460 84 H CB 0.041 29.825 29.762 0.037 0.000 1.524 84 H HN 0.978 nan 8.280 nan 0.000 0.532 85 G N 4.081 112.731 108.800 -0.249 0.000 2.176 85 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.253 85 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.253 85 G C 0.190 175.038 174.900 -0.087 0.000 0.979 85 G CA 0.129 45.120 45.100 -0.182 0.000 0.641 85 G HN 0.733 nan 8.290 nan 0.000 0.530 86 D N 0.853 121.220 120.400 -0.054 0.000 2.344 86 D HA 0.423 5.062 4.640 -0.001 0.000 0.253 86 D C 1.538 177.785 176.300 -0.089 0.000 1.255 86 D CA 0.295 54.267 54.000 -0.046 0.000 0.894 86 D CB 1.291 42.081 40.800 -0.016 0.000 1.067 86 D HN 0.077 nan 8.370 nan 0.000 0.492 87 V N 5.966 125.822 119.914 -0.096 0.000 2.436 87 V HA -0.018 4.101 4.120 -0.001 0.000 0.240 87 V C -0.788 175.228 176.094 -0.131 0.000 1.040 87 V CA 0.542 62.762 62.300 -0.133 0.000 1.052 87 V CB -1.076 30.680 31.823 -0.113 0.000 0.707 87 V HN 0.444 nan 8.190 nan 0.000 0.469 88 P HA -0.215 nan 4.420 nan 0.000 0.215 88 P C 2.006 179.259 177.300 -0.077 0.000 1.163 88 P CA 1.867 64.923 63.100 -0.075 0.000 0.894 88 P CB -0.112 31.558 31.700 -0.051 0.000 0.791 89 M N -1.675 117.884 119.600 -0.068 0.000 2.213 89 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 89 M C 2.067 178.320 176.300 -0.079 0.000 1.062 89 M CA 1.740 57.006 55.300 -0.057 0.000 1.105 89 M CB -0.669 31.910 32.600 -0.036 0.000 1.385 89 M HN -0.077 nan 8.290 nan 0.000 0.417 90 A N -0.077 122.663 122.820 -0.134 0.000 1.858 90 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 90 A C 2.163 179.627 177.584 -0.199 0.000 1.190 90 A CA 1.728 53.634 52.037 -0.219 0.000 0.617 90 A CB -1.035 17.691 19.000 -0.457 0.000 0.827 90 A HN 0.286 nan 8.150 nan 0.000 0.443 91 V N 0.111 119.911 119.914 -0.191 0.000 2.332 91 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 91 V C 2.548 178.598 176.094 -0.074 0.000 1.055 91 V CA 2.432 64.654 62.300 -0.130 0.000 1.038 91 V CB -0.749 31.008 31.823 -0.110 0.000 0.651 91 V HN 0.777 nan 8.190 nan 0.000 0.450 92 E N -0.108 120.055 120.200 -0.063 0.000 2.153 92 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 92 E C 2.203 178.787 176.600 -0.028 0.000 0.988 92 E CA 1.166 57.542 56.400 -0.039 0.000 0.811 92 E CB -0.168 29.512 29.700 -0.034 0.000 0.746 92 E HN 0.595 nan 8.360 nan 0.000 0.466 93 A N 0.700 123.502 122.820 -0.031 0.000 1.898 93 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 93 A C 2.093 179.676 177.584 -0.002 0.000 1.181 93 A CA 1.155 53.185 52.037 -0.012 0.000 0.620 93 A CB -0.282 18.716 19.000 -0.004 0.000 0.819 93 A HN 0.240 nan 8.150 nan 0.000 0.442 94 M N -0.215 119.385 119.600 0.000 0.000 2.213 94 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 94 M C 2.003 178.306 176.300 0.004 0.000 1.062 94 M CA 1.659 56.970 55.300 0.018 0.000 1.105 94 M CB -1.089 31.530 32.600 0.032 0.000 1.385 94 M HN 0.545 nan 8.290 nan 0.000 0.417 95 K N 0.105 120.501 120.400 -0.007 0.000 2.217 95 K HA 0.006 4.325 4.320 -0.001 0.000 0.202 95 K C 1.577 178.175 176.600 -0.004 0.000 1.051 95 K CA 1.134 57.418 56.287 -0.006 0.000 0.952 95 K CB 0.088 32.581 32.500 -0.012 0.000 0.736 95 K HN 0.232 nan 8.250 nan 0.000 0.453 96 A N 0.031 122.848 122.820 -0.005 0.000 2.238 96 A HA 0.192 4.512 4.320 -0.001 0.000 0.208 96 A C 1.192 178.775 177.584 -0.003 0.000 1.177 96 A CA 0.825 52.860 52.037 -0.003 0.000 0.804 96 A CB -0.265 18.733 19.000 -0.004 0.000 0.823 96 A HN 0.537 nan 8.150 nan 0.000 0.482 97 G N -2.240 106.558 108.800 -0.004 0.000 2.179 97 G HA2 0.148 4.108 3.960 -0.001 0.000 0.220 97 G HA3 0.148 4.108 3.960 -0.001 0.000 0.220 97 G C 0.437 175.321 174.900 -0.026 0.000 0.990 97 G CA 0.063 45.157 45.100 -0.009 0.000 0.646 97 G HN 1.538 nan 8.290 nan 0.000 0.517 98 A N -0.002 122.805 122.820 -0.022 0.000 2.531 98 A HA 0.607 4.927 4.320 -0.001 0.000 0.236 98 A C 1.718 179.260 177.584 -0.071 0.000 1.062 98 A CA 0.771 52.785 52.037 -0.038 0.000 0.760 98 A CB 0.663 19.658 19.000 -0.007 0.000 0.995 98 A HN 1.001 nan 8.150 nan 0.000 0.501 99 V N 1.243 121.074 119.914 -0.139 0.000 2.427 99 V HA -0.013 4.106 4.120 -0.001 0.000 0.248 99 V C 0.839 176.861 176.094 -0.119 0.000 1.051 99 V CA 2.469 64.636 62.300 -0.221 0.000 1.048 99 V CB -0.745 30.858 31.823 -0.367 0.000 0.666 99 V HN 1.029 nan 8.190 nan 0.000 0.456 100 D N -2.792 117.554 120.400 -0.089 0.000 2.710 100 D HA 0.318 4.957 4.640 -0.001 0.000 0.276 100 D C -1.284 174.994 176.300 -0.037 0.000 1.267 100 D CA -0.578 53.376 54.000 -0.077 0.000 0.772 100 D CB 1.455 42.144 40.800 -0.185 0.000 1.299 100 D HN 0.020 nan 8.370 nan 0.000 0.421 101 F N -0.051 119.850 119.950 -0.082 0.000 2.575 101 F HA 0.852 5.378 4.527 -0.001 0.000 0.330 101 F C -0.814 174.924 175.800 -0.103 0.000 1.056 101 F CA -0.868 57.079 58.000 -0.087 0.000 0.964 101 F CB 1.092 40.056 39.000 -0.060 0.000 1.258 101 F HN 0.170 nan 8.300 nan 0.000 0.484 102 I N 1.382 121.909 120.570 -0.071 0.000 2.534 102 I HA 0.274 4.444 4.170 -0.001 0.000 0.288 102 I C -1.084 175.092 176.117 0.099 0.000 1.077 102 I CA -0.659 60.531 61.300 -0.184 0.000 1.051 102 I CB 2.134 39.868 38.000 -0.443 0.000 1.234 102 I HN 0.777 nan 8.210 nan 0.000 0.425 103 E N 6.714 127.039 120.200 0.207 0.000 2.174 103 E HA 0.331 4.680 4.350 -0.001 0.000 0.282 103 E C -0.864 175.956 176.600 0.367 0.000 0.992 103 E CA -0.703 55.866 56.400 0.282 0.000 0.803 103 E CB 1.194 31.053 29.700 0.264 0.000 1.090 103 E HN 0.427 nan 8.360 nan 0.000 0.396 104 K N 4.937 125.571 120.400 0.389 0.000 2.237 104 K HA 0.243 4.562 4.320 -0.001 0.000 0.270 104 K C -2.159 174.615 176.600 0.291 0.000 1.015 104 K CA -1.565 54.936 56.287 0.357 0.000 0.949 104 K CB 0.721 33.360 32.500 0.233 0.000 0.976 104 K HN 0.433 nan 8.250 nan 0.000 0.472 105 P HA 0.121 nan 4.420 nan 0.000 0.284 105 P C -1.187 176.139 177.300 0.044 0.000 1.253 105 P CA -0.321 62.745 63.100 -0.056 0.000 0.800 105 P CB 0.430 32.055 31.700 -0.125 0.000 0.961 106 F N -0.117 119.851 119.950 0.029 0.000 2.546 106 F HA 0.573 5.099 4.527 -0.001 0.000 0.320 106 F C 0.309 176.115 175.800 0.009 0.000 1.076 106 F CA -1.411 56.602 58.000 0.020 0.000 0.928 106 F CB 0.928 39.934 39.000 0.010 0.000 1.189 106 F HN 0.201 nan 8.300 nan 0.000 0.465 107 E N 0.963 121.279 120.200 0.193 0.000 2.371 107 E HA 0.096 4.445 4.350 -0.001 0.000 0.257 107 E C -0.473 176.253 176.600 0.210 0.000 1.134 107 E CA -0.376 56.093 56.400 0.115 0.000 0.919 107 E CB 0.864 30.612 29.700 0.080 0.000 1.025 107 E HN 0.632 nan 8.360 nan 0.000 0.438 108 D N 1.010 121.492 120.400 0.137 0.000 2.117 108 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 108 D C 1.679 178.060 176.300 0.135 0.000 0.987 108 D CA 1.651 55.745 54.000 0.156 0.000 0.829 108 D CB -0.461 40.403 40.800 0.107 0.000 0.961 108 D HN 0.460 nan 8.370 nan 0.000 0.460 109 T N 0.726 115.342 114.554 0.104 0.000 2.803 109 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 109 T C 2.205 176.943 174.700 0.064 0.000 1.052 109 T CA 0.655 62.806 62.100 0.084 0.000 1.136 109 T CB -0.237 68.671 68.868 0.066 0.000 0.864 109 T HN -0.013 nan 8.240 nan 0.000 0.467 110 V N 1.265 121.220 119.914 0.069 0.000 2.261 110 V HA -0.118 4.001 4.120 -0.001 0.000 0.246 110 V C 2.320 178.378 176.094 -0.060 0.000 1.047 110 V CA 1.438 63.748 62.300 0.016 0.000 1.015 110 V CB -0.550 31.304 31.823 0.052 0.000 0.642 110 V HN 0.417 nan 8.190 nan 0.000 0.446 111 I N -0.148 120.383 120.570 -0.065 0.000 2.353 111 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 111 I C 2.055 178.090 176.117 -0.137 0.000 1.119 111 I CA 1.371 62.546 61.300 -0.209 0.000 1.417 111 I CB -0.380 37.447 38.000 -0.288 0.000 1.078 111 I HN 0.196 nan 8.210 nan 0.000 0.421 112 I N 0.626 121.174 120.570 -0.037 0.000 2.226 112 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 112 I C 2.352 178.523 176.117 0.091 0.000 1.100 112 I CA 1.311 62.629 61.300 0.030 0.000 1.374 112 I CB -0.512 37.605 38.000 0.195 0.000 1.057 112 I HN 0.241 nan 8.210 nan 0.000 0.413 113 E N 0.750 120.984 120.200 0.055 0.000 2.107 113 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 113 E C 2.344 178.948 176.600 0.006 0.000 0.982 113 E CA 1.256 57.687 56.400 0.051 0.000 0.809 113 E CB -0.195 29.520 29.700 0.027 0.000 0.756 113 E HN 0.501 nan 8.360 nan 0.000 0.459 114 A N 1.459 124.244 122.820 -0.059 0.000 1.902 114 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 114 A C 2.289 179.829 177.584 -0.074 0.000 1.181 114 A CA 1.042 53.019 52.037 -0.101 0.000 0.623 114 A CB -0.636 18.254 19.000 -0.182 0.000 0.818 114 A HN 0.149 nan 8.150 nan 0.000 0.443 115 I N -0.528 119.998 120.570 -0.074 0.000 2.226 115 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 115 I C 2.490 178.657 176.117 0.083 0.000 1.100 115 I CA 1.643 62.922 61.300 -0.036 0.000 1.374 115 I CB -0.454 37.442 38.000 -0.173 0.000 1.057 115 I HN 0.434 nan 8.210 nan 0.000 0.413 116 E N 0.330 120.625 120.200 0.159 0.000 2.110 116 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 116 E C 2.335 178.977 176.600 0.069 0.000 0.988 116 E CA 0.764 57.267 56.400 0.173 0.000 0.804 116 E CB 0.023 29.840 29.700 0.195 0.000 0.745 116 E HN 0.306 nan 8.360 nan 0.000 0.458 117 R N 0.323 120.852 120.500 0.048 0.000 2.075 117 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 117 R C 2.202 178.564 176.300 0.105 0.000 1.126 117 R CA 1.181 57.317 56.100 0.061 0.000 0.963 117 R CB -0.802 29.519 30.300 0.034 0.000 0.858 117 R HN 0.158 nan 8.270 nan 0.000 0.435 118 A N 1.178 124.003 122.820 0.009 0.000 1.972 118 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 118 A C 2.268 179.840 177.584 -0.020 0.000 1.169 118 A CA 1.957 53.968 52.037 -0.043 0.000 0.635 118 A CB -0.508 18.434 19.000 -0.096 0.000 0.810 118 A HN 0.465 nan 8.150 nan 0.000 0.446 119 S N -0.014 115.606 115.700 -0.132 0.000 2.447 119 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 119 S C 1.411 175.915 174.600 -0.160 0.000 1.006 119 S CA 1.204 59.187 58.200 -0.361 0.000 0.957 119 S CB -0.439 62.273 63.200 -0.813 0.000 0.773 119 S HN 0.680 nan 8.310 nan 0.000 0.507 120 E N 0.287 120.469 120.200 -0.030 0.000 2.409 120 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 120 E C 1.052 177.601 176.600 -0.085 0.000 1.024 120 E CA 0.893 57.265 56.400 -0.046 0.000 0.861 120 E CB -0.165 29.507 29.700 -0.046 0.000 0.788 120 E HN 0.733 nan 8.360 nan 0.000 0.521 121 H N -0.394 118.633 119.070 -0.072 0.000 2.539 121 H HA 0.179 4.734 4.556 -0.001 0.000 0.269 121 H C -0.031 175.270 175.328 -0.045 0.000 0.980 121 H CA -0.015 56.004 56.048 -0.048 0.000 1.152 121 H CB 0.149 29.887 29.762 -0.040 0.000 1.407 121 H HN -0.021 nan 8.280 nan 0.000 0.564 122 L N 2.069 123.310 121.223 0.030 0.000 2.361 122 L HA 0.106 4.445 4.340 -0.001 0.000 0.278 122 L C 0.173 177.049 176.870 0.010 0.000 1.113 122 L CA -0.678 54.169 54.840 0.012 0.000 0.849 122 L CB 0.616 42.657 42.059 -0.029 0.000 1.155 122 L HN 0.069 nan 8.230 nan 0.000 0.452 123 V N 1.420 121.346 119.914 0.020 0.000 2.785 123 V HA 0.599 4.718 4.120 -0.001 0.000 0.300 123 V C 0.610 176.713 176.094 0.016 0.000 1.062 123 V CA -0.988 61.319 62.300 0.012 0.000 1.029 123 V CB 1.326 33.156 31.823 0.013 0.000 1.024 123 V HN 0.809 nan 8.190 nan 0.000 0.477 124 A N 3.417 126.243 122.820 0.010 0.000 2.475 124 A HA 0.655 4.974 4.320 -0.001 0.000 0.293 124 A C 0.294 177.886 177.584 0.013 0.000 1.252 124 A CA 0.452 52.497 52.037 0.013 0.000 0.920 124 A CB -0.978 18.027 19.000 0.008 0.000 1.125 124 A HN 2.017 nan 8.150 nan 0.000 0.528 125 L N 0.000 121.233 121.223 0.017 0.000 2.949 125 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 125 L CA 0.000 54.848 54.840 0.013 0.000 0.813 125 L CB 0.000 42.069 42.059 0.016 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502