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 1mka_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDKRESYTKE DLLASGRGEL FGAKGPQLPA PNMLMMDRVV KMTETGGNFD DATA SEQUENCE KGYVEAELDI NPDLWFFGCH FIGDPVMPGC LGLDAMWQLV GFYLGWLGGE DATA SEQUENCE GKGRALGVGE VKFTGQVLPT AKKVTYRIHF KRIVNRRLIM GLADGEVLVD DATA SEQUENCE GRLIYTASDL KVGLFQDTSA F 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.981 176.094 -0.189 0.000 1.182 1 V CA 0.000 62.178 62.300 -0.204 0.000 1.235 1 V CB 0.000 31.584 31.823 -0.397 0.000 1.184 2 D N 3.171 123.533 120.400 -0.062 0.000 2.422 2 D HA 0.321 5.386 4.640 0.708 0.000 0.227 2 D C 0.068 176.363 176.300 -0.008 0.000 1.190 2 D CA -0.153 53.817 54.000 -0.049 0.000 0.905 2 D CB 0.525 41.332 40.800 0.012 0.000 1.034 2 D HN 0.355 nan 8.370 nan 0.000 0.507 3 K N 2.487 122.782 120.400 -0.176 0.000 2.489 3 K HA 0.176 4.921 4.320 0.708 0.000 0.278 3 K C 0.428 177.142 176.600 0.190 0.000 1.000 3 K CA 0.230 56.433 56.287 -0.141 0.000 1.012 3 K CB 0.958 33.057 32.500 -0.668 0.000 0.903 3 K HN 0.212 nan 8.250 nan 0.000 0.485 4 R N 1.565 122.348 120.500 0.471 0.000 2.803 4 R HA 0.070 4.835 4.340 0.708 0.000 0.276 4 R C 0.637 177.115 176.300 0.296 0.000 0.978 4 R CA -0.669 55.530 56.100 0.165 0.000 0.939 4 R CB 1.488 31.651 30.300 -0.229 0.000 1.179 4 R HN 0.722 nan 8.270 nan 0.000 0.472 5 E N 0.709 121.003 120.200 0.157 0.000 2.358 5 E HA -0.047 4.727 4.350 0.708 0.000 0.195 5 E C -0.477 176.164 176.600 0.068 0.000 1.010 5 E CA 0.512 57.016 56.400 0.172 0.000 0.856 5 E CB 0.407 30.187 29.700 0.133 0.000 0.795 5 E HN 0.551 nan 8.360 nan 0.000 0.504 6 S N -1.407 114.239 115.700 -0.090 0.000 2.570 6 S HA 0.512 5.407 4.470 0.708 0.000 0.270 6 S C -1.240 173.139 174.600 -0.369 0.000 1.149 6 S CA -0.985 57.165 58.200 -0.083 0.000 0.837 6 S CB 0.943 64.130 63.200 -0.022 0.000 1.124 6 S HN 0.130 nan 8.310 nan 0.000 0.465 7 Y N 0.579 120.927 120.300 0.080 0.000 2.492 7 Y HA 0.620 5.592 4.550 0.704 0.000 0.346 7 Y C 0.810 176.717 175.900 0.013 0.000 0.997 7 Y CA -0.581 57.562 58.100 0.071 0.000 1.025 7 Y CB 2.385 40.901 38.460 0.093 0.000 1.263 7 Y HN 1.001 nan 8.280 nan 0.000 0.454 8 T N -1.984 112.654 114.554 0.142 0.000 2.862 8 T HA 0.253 5.028 4.350 0.708 0.000 0.276 8 T C 1.158 175.895 174.700 0.061 0.000 0.974 8 T CA -0.687 61.458 62.100 0.075 0.000 0.966 8 T CB 1.317 70.216 68.868 0.052 0.000 1.072 8 T HN 0.572 nan 8.240 nan 0.000 0.538 9 K N 0.378 120.799 120.400 0.034 0.000 2.063 9 K HA -0.128 4.617 4.320 0.708 0.000 0.208 9 K C 2.133 178.744 176.600 0.020 0.000 1.048 9 K CA 1.652 57.950 56.287 0.019 0.000 0.928 9 K CB -0.546 31.965 32.500 0.018 0.000 0.713 9 K HN 0.620 nan 8.250 nan 0.000 0.442 10 E N 0.832 121.051 120.200 0.031 0.000 2.153 10 E HA -0.160 4.615 4.350 0.708 0.000 0.194 10 E C 1.629 178.254 176.600 0.041 0.000 0.988 10 E CA 1.107 57.525 56.400 0.031 0.000 0.811 10 E CB -0.276 29.445 29.700 0.034 0.000 0.746 10 E HN 0.434 nan 8.360 nan 0.000 0.466 11 D N 0.490 120.935 120.400 0.075 0.000 2.144 11 D HA -0.078 4.986 4.640 0.708 0.000 0.200 11 D C 2.165 178.482 176.300 0.028 0.000 0.978 11 D CA 0.541 54.611 54.000 0.116 0.000 0.833 11 D CB -0.117 40.865 40.800 0.304 0.000 0.961 11 D HN 0.193 nan 8.370 nan 0.000 0.470 12 L N 0.220 121.432 121.223 -0.018 0.000 2.141 12 L HA -0.064 4.701 4.340 0.708 0.000 0.209 12 L C 2.458 179.291 176.870 -0.062 0.000 1.094 12 L CA 0.456 55.233 54.840 -0.104 0.000 0.763 12 L CB -0.274 41.700 42.059 -0.141 0.000 0.908 12 L HN 0.018 nan 8.230 nan 0.000 0.437 13 L N -0.288 120.920 121.223 -0.026 0.000 2.109 13 L HA -0.097 4.668 4.340 0.708 0.000 0.207 13 L C 2.867 179.729 176.870 -0.014 0.000 1.086 13 L CA 0.918 55.749 54.840 -0.015 0.000 0.760 13 L CB -0.599 41.459 42.059 -0.002 0.000 0.910 13 L HN 0.205 nan 8.230 nan 0.000 0.437 14 A N -0.817 121.997 122.820 -0.011 0.000 1.930 14 A HA -0.209 4.536 4.320 0.708 0.000 0.217 14 A C 2.535 180.096 177.584 -0.039 0.000 1.175 14 A CA 1.819 53.849 52.037 -0.012 0.000 0.627 14 A CB -0.596 18.406 19.000 0.005 0.000 0.815 14 A HN 0.362 nan 8.150 nan 0.000 0.443 15 S N -0.236 115.421 115.700 -0.071 0.000 2.370 15 S HA -0.069 4.826 4.470 0.708 0.000 0.226 15 S C 2.046 176.618 174.600 -0.046 0.000 1.033 15 S CA 1.851 59.983 58.200 -0.112 0.000 1.011 15 S CB -0.719 62.415 63.200 -0.110 0.000 0.852 15 S HN 0.685 nan 8.310 nan 0.000 0.457 16 G N 0.681 109.465 108.800 -0.027 0.000 2.470 16 G HA2 -0.118 4.267 3.960 0.708 0.000 0.220 16 G HA3 -0.118 4.267 3.960 0.708 0.000 0.220 16 G C 1.567 176.467 174.900 -0.001 0.000 1.121 16 G CA 0.227 45.323 45.100 -0.006 0.000 0.766 16 G HN 0.551 nan 8.290 nan 0.000 0.553 17 R N -0.435 120.061 120.500 -0.006 0.000 2.317 17 R HA 0.236 5.001 4.340 0.708 0.000 0.208 17 R C 1.688 177.991 176.300 0.006 0.000 0.914 17 R CA 0.448 56.548 56.100 0.001 0.000 1.060 17 R CB 0.307 30.608 30.300 0.001 0.000 1.015 17 R HN 0.334 nan 8.270 nan 0.000 0.498 18 G N 1.473 110.275 108.800 0.003 0.000 2.143 18 G HA2 -0.303 4.082 3.960 0.708 0.000 0.249 18 G HA3 -0.303 4.082 3.960 0.708 0.000 0.249 18 G C 0.517 175.427 174.900 0.016 0.000 0.981 18 G CA 0.480 45.590 45.100 0.015 0.000 0.665 18 G HN 0.436 nan 8.290 nan 0.000 0.528 19 E N -0.990 119.210 120.200 0.001 0.000 2.190 19 E HA 0.220 4.995 4.350 0.708 0.000 0.191 19 E C 2.432 179.039 176.600 0.013 0.000 0.978 19 E CA 0.629 57.036 56.400 0.012 0.000 0.839 19 E CB 0.075 29.782 29.700 0.012 0.000 0.787 19 E HN 0.395 nan 8.360 nan 0.000 0.473 20 L N 0.081 121.274 121.223 -0.049 0.000 1.976 20 L HA -0.115 4.650 4.340 0.708 0.000 0.209 20 L C 1.276 178.170 176.870 0.039 0.000 1.071 20 L CA 1.701 56.483 54.840 -0.097 0.000 0.746 20 L CB -0.054 41.798 42.059 -0.344 0.000 0.890 20 L HN 0.051 nan 8.230 nan 0.000 0.432 21 F N 0.328 120.283 119.950 0.008 0.000 2.641 21 F HA 0.530 5.479 4.527 0.704 0.000 0.302 21 F C 1.292 177.080 175.800 -0.020 0.000 1.098 21 F CA -0.293 57.689 58.000 -0.030 0.000 1.318 21 F CB -1.006 37.947 39.000 -0.078 0.000 1.035 21 F HN 0.183 nan 8.300 nan 0.000 0.551 22 G N 0.602 109.495 108.800 0.155 0.000 2.829 22 G HA2 -0.016 4.369 3.960 0.708 0.000 0.628 22 G HA3 -0.016 4.369 3.960 0.708 0.000 0.628 22 G C 0.986 175.932 174.900 0.077 0.000 1.412 22 G CA -0.385 44.770 45.100 0.091 0.000 0.864 22 G HN 0.473 nan 8.290 nan 0.000 0.544 23 A N -0.261 122.589 122.820 0.051 0.000 2.084 23 A HA -0.018 4.727 4.320 0.708 0.000 0.221 23 A C 2.111 179.721 177.584 0.043 0.000 1.161 23 A CA 2.412 54.474 52.037 0.042 0.000 0.653 23 A CB -0.255 18.763 19.000 0.029 0.000 0.802 23 A HN 0.725 nan 8.150 nan 0.000 0.457 24 K N -0.951 119.473 120.400 0.041 0.000 2.353 24 K HA 0.180 4.925 4.320 0.708 0.000 0.195 24 K C 0.986 177.609 176.600 0.037 0.000 1.031 24 K CA 0.241 56.547 56.287 0.031 0.000 1.079 24 K CB 0.511 33.017 32.500 0.010 0.000 0.857 24 K HN 0.394 nan 8.250 nan 0.000 0.535 25 G N 2.716 111.560 108.800 0.073 0.000 2.528 25 G HA2 0.260 4.645 3.960 0.708 0.000 0.289 25 G HA3 0.260 4.645 3.960 0.708 0.000 0.289 25 G C -2.562 172.422 174.900 0.141 0.000 1.192 25 G CA -1.190 43.971 45.100 0.102 0.000 0.921 25 G HN -0.138 nan 8.290 nan 0.000 0.512 26 P HA 0.163 nan 4.420 nan 0.000 0.274 26 P C -0.926 176.476 177.300 0.170 0.000 1.246 26 P CA -0.062 63.133 63.100 0.157 0.000 0.795 26 P CB 1.130 32.922 31.700 0.154 0.000 1.006 27 Q N 0.216 120.091 119.800 0.125 0.000 2.345 27 Q HA 0.540 5.305 4.340 0.708 0.000 0.268 27 Q C -0.342 175.721 176.000 0.104 0.000 1.054 27 Q CA -0.963 54.894 55.803 0.090 0.000 0.835 27 Q CB 1.991 30.765 28.738 0.060 0.000 1.339 27 Q HN 0.377 nan 8.270 nan 0.000 0.447 28 L N 2.183 123.456 121.223 0.084 0.000 2.421 28 L HA 0.477 5.242 4.340 0.708 0.000 0.263 28 L C -2.097 174.796 176.870 0.039 0.000 1.122 28 L CA -1.974 52.907 54.840 0.070 0.000 0.804 28 L CB 0.808 42.875 42.059 0.014 0.000 1.150 28 L HN 0.357 nan 8.230 nan 0.000 0.457 29 P HA 0.156 nan 4.420 nan 0.000 0.272 29 P C -1.135 176.174 177.300 0.015 0.000 1.240 29 P CA -0.277 62.840 63.100 0.029 0.000 0.791 29 P CB 0.725 32.448 31.700 0.038 0.000 0.978 30 A N 2.371 125.196 122.820 0.008 0.000 2.256 30 A HA 0.663 5.408 4.320 0.708 0.000 0.318 30 A C -2.412 175.173 177.584 0.001 0.000 1.103 30 A CA -1.900 50.137 52.037 -0.000 0.000 0.860 30 A CB -0.629 18.366 19.000 -0.008 0.000 1.182 30 A HN 0.369 nan 8.150 nan 0.000 0.501 31 P HA 0.080 nan 4.420 nan 0.000 0.267 31 P C -0.192 177.070 177.300 -0.063 0.000 1.200 31 P CA 0.269 63.368 63.100 -0.001 0.000 0.772 31 P CB 0.257 31.956 31.700 -0.002 0.000 0.855 32 N N 1.081 119.697 118.700 -0.140 0.000 2.370 32 N HA 0.043 5.208 4.740 0.708 0.000 0.198 32 N C 0.885 176.476 175.510 0.135 0.000 1.156 32 N CA -0.029 52.953 53.050 -0.113 0.000 0.839 32 N CB -0.154 37.902 38.487 -0.719 0.000 0.989 32 N HN 0.330 nan 8.380 nan 0.000 0.468 33 M N 0.327 119.978 119.600 0.084 0.000 2.510 33 M HA 0.132 5.037 4.480 0.708 0.000 0.256 33 M C 0.177 176.548 176.300 0.118 0.000 1.132 33 M CA 0.042 55.425 55.300 0.138 0.000 1.105 33 M CB -0.573 32.075 32.600 0.079 0.000 1.375 33 M HN 0.157 nan 8.290 nan 0.000 0.477 34 L N 1.929 123.205 121.223 0.088 0.000 2.562 34 L HA 0.005 4.770 4.340 0.708 0.000 0.271 34 L C 0.540 177.460 176.870 0.083 0.000 1.167 34 L CA 0.646 55.517 54.840 0.052 0.000 0.917 34 L CB 0.316 42.392 42.059 0.028 0.000 1.187 34 L HN 0.128 nan 8.230 nan 0.000 0.482 35 M N 5.828 125.450 119.600 0.036 0.000 2.549 35 M HA 0.276 5.181 4.480 0.708 0.000 0.273 35 M C -0.860 175.486 176.300 0.077 0.000 1.213 35 M CA 0.239 55.569 55.300 0.050 0.000 0.976 35 M CB -0.669 31.919 32.600 -0.020 0.000 1.457 35 M HN 0.594 nan 8.290 nan 0.000 0.485 36 M N -1.461 118.172 119.600 0.054 0.000 2.520 36 M HA 0.310 5.215 4.480 0.708 0.000 0.283 36 M C 0.285 176.612 176.300 0.045 0.000 1.237 36 M CA -0.303 55.054 55.300 0.094 0.000 0.885 36 M CB 2.026 34.628 32.600 0.003 0.000 1.727 36 M HN -0.176 nan 8.290 nan 0.000 0.468 37 D N 0.721 121.152 120.400 0.052 0.000 2.423 37 D HA 0.201 5.265 4.640 0.708 0.000 0.212 37 D C -0.106 176.201 176.300 0.012 0.000 1.060 37 D CA 0.604 54.621 54.000 0.029 0.000 0.872 37 D CB 0.851 41.672 40.800 0.035 0.000 1.012 37 D HN 0.615 nan 8.370 nan 0.000 0.503 38 R N -1.277 119.229 120.500 0.010 0.000 2.690 38 R HA 0.510 5.275 4.340 0.708 0.000 0.269 38 R C -1.913 174.389 176.300 0.003 0.000 1.037 38 R CA -0.754 55.352 56.100 0.009 0.000 0.877 38 R CB 1.015 31.329 30.300 0.023 0.000 1.255 38 R HN -0.275 nan 8.270 nan 0.000 0.467 39 V N 2.788 122.716 119.914 0.023 0.000 2.350 39 V HA 0.161 4.706 4.120 0.708 0.000 0.285 39 V C 1.172 177.302 176.094 0.060 0.000 1.014 39 V CA -0.317 62.001 62.300 0.030 0.000 0.831 39 V CB 1.432 33.292 31.823 0.062 0.000 1.000 39 V HN 0.743 nan 8.190 nan 0.000 0.433 40 V N 2.003 121.939 119.914 0.037 0.000 2.788 40 V HA 0.314 4.859 4.120 0.708 0.000 0.251 40 V C 0.666 176.794 176.094 0.057 0.000 1.068 40 V CA 1.027 63.352 62.300 0.042 0.000 1.090 40 V CB -0.239 31.606 31.823 0.037 0.000 0.710 40 V HN 0.709 nan 8.190 nan 0.000 0.467 41 K N 0.066 120.500 120.400 0.057 0.000 2.543 41 K HA 0.656 5.401 4.320 0.708 0.000 0.255 41 K C -1.702 174.923 176.600 0.043 0.000 0.934 41 K CA -0.669 55.670 56.287 0.086 0.000 0.810 41 K CB 2.121 34.719 32.500 0.163 0.000 1.315 41 K HN 0.292 nan 8.250 nan 0.000 0.433 42 M N 3.076 122.700 119.600 0.041 0.000 2.224 42 M HA 0.272 5.176 4.480 0.708 0.000 0.281 42 M C -1.279 175.049 176.300 0.046 0.000 1.025 42 M CA -0.745 54.492 55.300 -0.106 0.000 0.954 42 M CB 2.378 34.664 32.600 -0.525 0.000 1.639 42 M HN 0.778 nan 8.290 nan 0.000 0.461 43 T N -2.063 112.605 114.554 0.190 0.000 2.952 43 T HA 0.366 5.140 4.350 0.708 0.000 0.305 43 T C 0.483 175.446 174.700 0.438 0.000 1.064 43 T CA -0.924 61.379 62.100 0.339 0.000 1.008 43 T CB 1.546 70.582 68.868 0.279 0.000 1.078 43 T HN 0.788 nan 8.240 nan 0.000 0.459 44 E N 1.413 121.906 120.200 0.489 0.000 2.427 44 E HA 0.047 4.822 4.350 0.708 0.000 0.196 44 E C 0.924 177.708 176.600 0.307 0.000 1.028 44 E CA 0.437 57.110 56.400 0.454 0.000 0.864 44 E CB -0.153 29.750 29.700 0.338 0.000 0.813 44 E HN 0.783 nan 8.360 nan 0.000 0.514 45 T N -2.520 112.185 114.554 0.251 0.000 2.804 45 T HA 0.610 5.385 4.350 0.708 0.000 0.272 45 T C 0.742 175.561 174.700 0.199 0.000 0.986 45 T CA -0.180 62.036 62.100 0.193 0.000 0.999 45 T CB 1.575 70.526 68.868 0.138 0.000 1.307 45 T HN 0.374 nan 8.240 nan 0.000 0.586 46 G N -1.238 107.650 108.800 0.145 0.000 2.828 46 G HA2 0.407 4.791 3.960 0.708 0.000 0.463 46 G HA3 0.407 4.791 3.960 0.708 0.000 0.463 46 G C 0.377 175.372 174.900 0.159 0.000 1.394 46 G CA 0.036 45.199 45.100 0.105 0.000 0.862 46 G HN 2.809 nan 8.290 nan 0.000 0.540 47 G N -1.112 107.727 108.800 0.066 0.000 2.707 47 G HA2 0.134 4.519 3.960 0.708 0.000 0.686 47 G HA3 0.134 4.519 3.960 0.708 0.000 0.686 47 G C 0.555 175.505 174.900 0.083 0.000 1.315 47 G CA 0.497 45.739 45.100 0.237 0.000 0.832 47 G HN 1.708 nan 8.290 nan 0.000 0.573 48 N N -0.598 118.074 118.700 -0.046 0.000 2.258 48 N HA -0.052 5.113 4.740 0.708 0.000 0.187 48 N C 1.577 176.655 175.510 -0.720 0.000 1.012 48 N CA 1.972 54.660 53.050 -0.604 0.000 0.870 48 N CB -0.285 37.494 38.487 -1.180 0.000 0.977 48 N HN 0.485 nan 8.380 nan 0.000 0.434 49 F N -0.045 119.951 119.950 0.078 0.000 2.661 49 F HA 0.267 5.188 4.527 0.656 0.000 0.306 49 F C 0.320 176.175 175.800 0.092 0.000 1.094 49 F CA -0.646 57.398 58.000 0.073 0.000 1.254 49 F CB 0.142 39.193 39.000 0.084 0.000 1.040 49 F HN -0.230 nan 8.300 nan 0.000 0.562 50 D N 1.297 121.807 120.400 0.183 0.000 2.751 50 D HA -0.224 4.841 4.640 0.708 0.000 0.233 50 D C 0.800 177.225 176.300 0.208 0.000 1.149 50 D CA 0.857 54.956 54.000 0.164 0.000 0.682 50 D CB -0.816 40.047 40.800 0.105 0.000 1.068 50 D HN 0.433 nan 8.370 nan 0.000 0.429 51 K N -0.540 120.029 120.400 0.282 0.000 2.447 51 K HA 0.416 5.161 4.320 0.708 0.000 0.205 51 K C 0.758 177.531 176.600 0.288 0.000 1.059 51 K CA 0.412 56.858 56.287 0.265 0.000 1.065 51 K CB 1.743 34.403 32.500 0.266 0.000 0.885 51 K HN 0.248 nan 8.250 nan 0.000 0.545 52 G N 1.113 110.106 108.800 0.322 0.000 2.307 52 G HA2 0.071 4.456 3.960 0.708 0.000 0.348 52 G HA3 0.071 4.456 3.960 0.708 0.000 0.348 52 G C -2.429 172.709 174.900 0.396 0.000 1.603 52 G CA -0.967 44.310 45.100 0.295 0.000 0.961 52 G HN 0.033 nan 8.290 nan 0.000 0.686 53 Y N 0.458 120.840 120.300 0.138 0.000 2.519 53 Y HA 0.729 5.660 4.550 0.634 0.000 0.336 53 Y C -1.301 174.618 175.900 0.032 0.000 1.089 53 Y CA -0.790 57.353 58.100 0.071 0.000 1.025 53 Y CB 2.290 40.782 38.460 0.055 0.000 1.318 53 Y HN 1.432 nan 8.280 nan 0.000 0.452 54 V N 5.640 125.113 119.914 -0.735 0.000 2.808 54 V HA 0.614 5.159 4.120 0.708 0.000 0.308 54 V C -1.846 173.761 176.094 -0.811 0.000 1.099 54 V CA -0.286 61.687 62.300 -0.545 0.000 0.920 54 V CB 1.887 33.626 31.823 -0.141 0.000 1.014 54 V HN 0.911 nan 8.190 nan 0.000 0.425 55 E N 4.701 124.614 120.200 -0.479 0.000 2.224 55 E HA 0.831 5.606 4.350 0.708 0.000 0.265 55 E C -0.818 175.734 176.600 -0.081 0.000 0.878 55 E CA -0.382 55.856 56.400 -0.270 0.000 0.759 55 E CB 2.025 31.677 29.700 -0.080 0.000 1.164 55 E HN 1.164 nan 8.360 nan 0.000 0.414 56 A N 4.020 126.836 122.820 -0.006 0.000 2.485 56 A HA 0.728 5.473 4.320 0.708 0.000 0.292 56 A C -1.089 176.546 177.584 0.085 0.000 1.147 56 A CA -0.691 51.384 52.037 0.064 0.000 0.750 56 A CB 1.625 20.678 19.000 0.089 0.000 1.331 56 A HN 0.685 nan 8.150 nan 0.000 0.419 57 E N -0.808 119.434 120.200 0.071 0.000 2.367 57 E HA 0.567 5.342 4.350 0.708 0.000 0.273 57 E C -1.978 174.646 176.600 0.040 0.000 0.903 57 E CA -0.776 55.616 56.400 -0.014 0.000 0.764 57 E CB 2.702 32.385 29.700 -0.028 0.000 1.252 57 E HN 0.443 nan 8.360 nan 0.000 0.446 58 L N 1.859 123.066 121.223 -0.027 0.000 2.406 58 L HA 0.410 5.175 4.340 0.708 0.000 0.272 58 L C -1.558 175.315 176.870 0.004 0.000 0.980 58 L CA -0.513 54.352 54.840 0.041 0.000 0.831 58 L CB 1.546 43.663 42.059 0.096 0.000 1.253 58 L HN 0.354 nan 8.230 nan 0.000 0.406 59 D N 5.590 126.006 120.400 0.028 0.000 2.304 59 D HA 0.351 5.416 4.640 0.708 0.000 0.250 59 D C -0.073 176.259 176.300 0.053 0.000 1.107 59 D CA 0.145 54.160 54.000 0.024 0.000 0.885 59 D CB 1.517 42.330 40.800 0.022 0.000 1.192 59 D HN 0.292 nan 8.370 nan 0.000 0.436 60 I N 2.075 122.680 120.570 0.059 0.000 2.437 60 I HA 0.310 4.905 4.170 0.708 0.000 0.298 60 I C 0.237 176.408 176.117 0.089 0.000 0.984 60 I CA -0.708 60.664 61.300 0.120 0.000 1.214 60 I CB 1.121 39.209 38.000 0.146 0.000 1.365 60 I HN 0.431 nan 8.210 nan 0.000 0.469 61 N N 4.864 123.638 118.700 0.123 0.000 2.405 61 N HA 0.455 5.620 4.740 0.708 0.000 0.274 61 N C -2.797 172.759 175.510 0.076 0.000 1.170 61 N CA -1.280 51.803 53.050 0.055 0.000 0.848 61 N CB 1.935 40.440 38.487 0.030 0.000 1.629 61 N HN 0.045 nan 8.380 nan 0.000 0.481 62 P HA -0.090 nan 4.420 nan 0.000 0.220 62 P C -0.191 177.128 177.300 0.032 0.000 1.144 62 P CA 1.067 64.103 63.100 -0.106 0.000 0.800 62 P CB 0.124 31.753 31.700 -0.119 0.000 0.772 63 D N -1.185 119.239 120.400 0.040 0.000 2.349 63 D HA 0.036 5.101 4.640 0.708 0.000 0.224 63 D C 0.747 177.045 176.300 -0.003 0.000 1.029 63 D CA 0.185 54.203 54.000 0.031 0.000 0.879 63 D CB -0.154 40.655 40.800 0.016 0.000 0.906 63 D HN 0.232 nan 8.370 nan 0.000 0.528 64 L N 2.426 123.613 121.223 -0.061 0.000 2.540 64 L HA -0.061 4.704 4.340 0.708 0.000 0.276 64 L C 2.191 178.735 176.870 -0.543 0.000 1.212 64 L CA -0.538 54.051 54.840 -0.419 0.000 0.893 64 L CB 0.511 42.025 42.059 -0.907 0.000 1.138 64 L HN 0.256 nan 8.230 nan 0.000 0.491 65 W N 4.678 125.691 121.300 -0.477 0.000 2.290 65 W HA -0.332 4.753 4.660 0.709 0.000 0.318 65 W C 1.800 178.167 176.519 -0.252 0.000 1.248 65 W CA 1.636 58.813 57.345 -0.280 0.000 1.263 65 W CB -1.342 28.029 29.460 -0.148 0.000 1.147 65 W HN 0.646 nan 8.180 nan 0.000 0.494 66 F N -1.243 118.107 119.950 -0.999 0.000 2.333 66 F HA -0.009 4.945 4.527 0.712 0.000 0.300 66 F C 1.866 177.390 175.800 -0.461 0.000 1.083 66 F CA 0.429 57.810 58.000 -1.031 0.000 1.395 66 F CB -2.045 36.047 39.000 -1.513 0.000 1.056 66 F HN -0.275 nan 8.300 nan 0.000 0.529 67 F N 1.810 121.628 119.950 -0.220 0.000 2.293 67 F HA 0.144 5.095 4.527 0.707 0.000 0.300 67 F C 2.584 178.383 175.800 -0.001 0.000 1.086 67 F CA 0.737 58.711 58.000 -0.043 0.000 1.375 67 F CB -1.265 37.673 39.000 -0.103 0.000 1.045 67 F HN 0.143 nan 8.300 nan 0.000 0.516 68 G N -1.222 107.679 108.800 0.168 0.000 2.511 68 G HA2 -0.177 4.208 3.960 0.708 0.000 0.217 68 G HA3 -0.177 4.208 3.960 0.708 0.000 0.217 68 G C 1.412 176.400 174.900 0.146 0.000 1.133 68 G CA 1.064 46.251 45.100 0.145 0.000 0.792 68 G HN 0.540 nan 8.290 nan 0.000 0.539 69 C N -3.131 116.262 119.300 0.154 0.000 3.403 69 C HA 0.498 5.383 4.460 0.708 0.000 0.317 69 C C 0.646 175.704 174.990 0.113 0.000 1.346 69 C CA -0.834 58.274 59.018 0.150 0.000 1.743 69 C CB -0.877 26.977 27.740 0.190 0.000 2.308 69 C HN 0.311 nan 8.230 nan 0.000 0.675 70 H N 0.467 119.491 119.070 -0.077 0.000 2.541 70 H HA 0.625 5.607 4.556 0.710 0.000 0.246 70 H C -1.066 174.072 175.328 -0.317 0.000 1.341 70 H CA -0.359 55.461 56.048 -0.381 0.000 1.469 70 H CB -0.136 29.372 29.762 -0.424 0.000 1.472 70 H HN 0.332 nan 8.280 nan 0.000 0.503 71 F N 1.932 121.961 119.950 0.132 0.000 2.557 71 F HA 0.382 5.334 4.527 0.708 0.000 0.336 71 F C 0.391 176.231 175.800 0.065 0.000 1.058 71 F CA -1.194 56.823 58.000 0.028 0.000 0.988 71 F CB 1.052 40.026 39.000 -0.043 0.000 1.275 71 F HN 0.192 nan 8.300 nan 0.000 0.488 72 I N 1.938 122.658 120.570 0.250 0.000 2.662 72 I HA 0.169 4.764 4.170 0.708 0.000 0.285 72 I C 1.080 177.280 176.117 0.137 0.000 1.161 72 I CA 0.845 62.240 61.300 0.158 0.000 1.415 72 I CB -0.327 37.743 38.000 0.118 0.000 1.385 72 I HN 0.929 nan 8.210 nan 0.000 0.552 73 G N 4.858 113.724 108.800 0.110 0.000 2.179 73 G HA2 -0.280 4.105 3.960 0.708 0.000 0.260 73 G HA3 -0.280 4.105 3.960 0.708 0.000 0.260 73 G C 0.065 175.017 174.900 0.086 0.000 0.977 73 G CA 0.336 45.482 45.100 0.076 0.000 0.641 73 G HN 0.767 nan 8.290 nan 0.000 0.533 74 D N -0.034 120.457 120.400 0.152 0.000 3.118 74 D HA 0.297 5.362 4.640 0.708 0.000 0.259 74 D C -2.432 174.030 176.300 0.270 0.000 1.292 74 D CA -0.926 53.180 54.000 0.178 0.000 0.784 74 D CB 1.065 41.960 40.800 0.160 0.000 1.413 74 D HN 0.189 nan 8.370 nan 0.000 0.583 75 P HA 0.177 nan 4.420 nan 0.000 0.267 75 P C -0.570 176.908 177.300 0.295 0.000 1.209 75 P CA -0.249 63.001 63.100 0.250 0.000 0.763 75 P CB 1.673 33.439 31.700 0.109 0.000 0.816 76 V N 5.196 125.355 119.914 0.408 0.000 2.852 76 V HA 0.282 4.827 4.120 0.708 0.000 0.300 76 V C -0.421 175.778 176.094 0.175 0.000 1.205 76 V CA -1.129 61.373 62.300 0.337 0.000 0.940 76 V CB 2.157 34.119 31.823 0.232 0.000 1.047 76 V HN 0.567 nan 8.190 nan 0.000 0.429 77 M N 8.602 128.245 119.600 0.072 0.000 2.269 77 M HA 0.370 5.275 4.480 0.708 0.000 0.350 77 M C -2.274 173.669 176.300 -0.594 0.000 1.429 77 M CA -0.741 54.242 55.300 -0.529 0.000 1.063 77 M CB 0.956 33.221 32.600 -0.559 0.000 1.841 77 M HN 0.486 nan 8.290 nan 0.000 0.455 78 P HA 0.044 nan 4.420 nan 0.000 0.264 78 P C 0.382 177.336 177.300 -0.577 0.000 1.193 78 P CA 0.235 62.804 63.100 -0.886 0.000 0.763 78 P CB 0.623 31.718 31.700 -1.008 0.000 0.810 79 G N 2.328 110.800 108.800 -0.547 0.000 2.448 79 G HA2 -0.295 4.090 3.960 0.708 0.000 0.219 79 G HA3 -0.295 4.090 3.960 0.708 0.000 0.219 79 G C 1.567 176.258 174.900 -0.350 0.000 1.127 79 G CA 0.817 45.436 45.100 -0.801 0.000 0.766 79 G HN 0.679 nan 8.290 nan 0.000 0.552 80 C N -0.060 119.121 119.300 -0.198 0.000 2.422 80 C HA 0.174 5.059 4.460 0.708 0.000 0.279 80 C C 2.670 177.614 174.990 -0.077 0.000 1.305 80 C CA 0.440 59.425 59.018 -0.055 0.000 1.757 80 C CB -1.262 26.472 27.740 -0.010 0.000 1.962 80 C HN 0.305 nan 8.230 nan 0.000 0.499 81 L N 1.395 122.502 121.223 -0.193 0.000 2.156 81 L HA 0.129 4.893 4.340 0.708 0.000 0.208 81 L C 3.040 179.837 176.870 -0.122 0.000 1.095 81 L CA 1.341 56.072 54.840 -0.182 0.000 0.770 81 L CB -0.998 40.830 42.059 -0.385 0.000 0.914 81 L HN 0.551 nan 8.230 nan 0.000 0.439 82 G N 0.103 108.865 108.800 -0.064 0.000 2.408 82 G HA2 -0.233 4.152 3.960 0.708 0.000 0.217 82 G HA3 -0.233 4.152 3.960 0.708 0.000 0.217 82 G C 1.548 176.464 174.900 0.026 0.000 1.150 82 G CA 0.298 45.481 45.100 0.137 0.000 0.776 82 G HN 0.156 nan 8.290 nan 0.000 0.542 83 L N 0.864 122.046 121.223 -0.068 0.000 2.056 83 L HA 0.062 4.827 4.340 0.708 0.000 0.207 83 L C 2.165 178.792 176.870 -0.406 0.000 1.078 83 L CA 2.134 56.777 54.840 -0.328 0.000 0.749 83 L CB -0.621 41.209 42.059 -0.382 0.000 0.901 83 L HN 0.205 nan 8.230 nan 0.000 0.433 84 D N -0.989 119.359 120.400 -0.086 0.000 2.144 84 D HA -0.147 4.918 4.640 0.708 0.000 0.199 84 D C 2.204 178.503 176.300 -0.003 0.000 0.984 84 D CA 1.220 55.313 54.000 0.155 0.000 0.834 84 D CB 0.044 40.951 40.800 0.180 0.000 0.955 84 D HN 0.423 nan 8.370 nan 0.000 0.465 85 A N -0.039 122.664 122.820 -0.196 0.000 1.940 85 A HA -0.209 4.536 4.320 0.708 0.000 0.219 85 A C 2.203 179.522 177.584 -0.442 0.000 1.176 85 A CA 1.437 53.218 52.037 -0.427 0.000 0.631 85 A CB -0.559 17.882 19.000 -0.933 0.000 0.814 85 A HN 0.273 nan 8.150 nan 0.000 0.446 86 M N -2.067 117.294 119.600 -0.398 0.000 2.132 86 M HA -0.137 4.768 4.480 0.708 0.000 0.263 86 M C 2.145 178.364 176.300 -0.135 0.000 1.065 86 M CA 1.091 56.208 55.300 -0.305 0.000 1.122 86 M CB -0.325 32.085 32.600 -0.316 0.000 1.365 86 M HN 0.631 nan 8.290 nan 0.000 0.411 87 W N 1.280 122.528 121.300 -0.086 0.000 2.388 87 W HA -0.121 4.980 4.660 0.734 0.000 0.294 87 W C 2.307 178.822 176.519 -0.006 0.000 1.212 87 W CA 1.077 58.401 57.345 -0.035 0.000 1.271 87 W CB -1.055 28.392 29.460 -0.022 0.000 1.126 87 W HN 0.397 nan 8.180 nan 0.000 0.535 88 Q N -0.044 119.870 119.800 0.190 0.000 2.084 88 Q HA -0.184 4.580 4.340 0.708 0.000 0.202 88 Q C 2.330 178.411 176.000 0.134 0.000 0.978 88 Q CA 1.531 57.406 55.803 0.120 0.000 0.844 88 Q CB -0.656 28.093 28.738 0.018 0.000 0.898 88 Q HN 0.284 nan 8.270 nan 0.000 0.426 89 L N -0.334 120.921 121.223 0.053 0.000 2.093 89 L HA -0.151 4.614 4.340 0.708 0.000 0.208 89 L C 2.281 179.323 176.870 0.287 0.000 1.085 89 L CA 0.532 55.438 54.840 0.111 0.000 0.755 89 L CB -0.298 41.736 42.059 -0.041 0.000 0.904 89 L HN 0.091 nan 8.230 nan 0.000 0.435 90 V N 0.091 120.150 119.914 0.243 0.000 2.307 90 V HA -0.195 4.350 4.120 0.708 0.000 0.245 90 V C 2.594 178.942 176.094 0.423 0.000 1.045 90 V CA 2.048 64.576 62.300 0.379 0.000 1.024 90 V CB -1.205 30.752 31.823 0.224 0.000 0.651 90 V HN 0.556 nan 8.190 nan 0.000 0.449 91 G N -1.144 107.846 108.800 0.316 0.000 2.408 91 G HA2 -0.286 4.099 3.960 0.708 0.000 0.217 91 G HA3 -0.286 4.099 3.960 0.708 0.000 0.217 91 G C 1.555 176.634 174.900 0.298 0.000 1.150 91 G CA 0.791 46.047 45.100 0.261 0.000 0.776 91 G HN 0.472 nan 8.290 nan 0.000 0.542 92 F N 0.223 120.300 119.950 0.212 0.000 2.171 92 F HA -0.051 4.898 4.527 0.702 0.000 0.300 92 F C 2.266 178.245 175.800 0.299 0.000 1.090 92 F CA 1.277 59.424 58.000 0.245 0.000 1.293 92 F CB -0.238 38.838 39.000 0.127 0.000 1.013 92 F HN 0.213 nan 8.300 nan 0.000 0.486 93 Y N 0.440 120.855 120.300 0.192 0.000 2.242 93 Y HA -0.177 4.816 4.550 0.739 0.000 0.291 93 Y C 2.007 177.902 175.900 -0.009 0.000 1.137 93 Y CA 1.788 59.914 58.100 0.044 0.000 1.181 93 Y CB -0.353 38.126 38.460 0.031 0.000 0.989 93 Y HN 0.066 nan 8.280 nan 0.000 0.527 94 L N -0.882 120.430 121.223 0.148 0.000 2.083 94 L HA -0.156 4.609 4.340 0.708 0.000 0.209 94 L C 2.667 179.441 176.870 -0.160 0.000 1.083 94 L CA 1.260 56.103 54.840 0.004 0.000 0.752 94 L CB -1.108 40.988 42.059 0.063 0.000 0.899 94 L HN 0.362 nan 8.230 nan 0.000 0.433 95 G N -1.042 107.648 108.800 -0.183 0.000 2.421 95 G HA2 -0.293 4.092 3.960 0.708 0.000 0.217 95 G HA3 -0.293 4.092 3.960 0.708 0.000 0.217 95 G C 1.292 175.609 174.900 -0.972 0.000 1.143 95 G CA 0.185 45.029 45.100 -0.428 0.000 0.784 95 G HN 0.471 nan 8.290 nan 0.000 0.541 96 W N 1.075 121.737 121.300 -1.064 0.000 2.402 96 W HA 0.106 5.201 4.660 0.724 0.000 0.286 96 W C 1.948 178.046 176.519 -0.701 0.000 1.221 96 W CA 0.733 57.481 57.345 -0.995 0.000 1.257 96 W CB -0.055 29.009 29.460 -0.659 0.000 1.120 96 W HN 0.085 nan 8.180 nan 0.000 0.551 97 L N 0.362 121.297 121.223 -0.481 0.000 2.552 97 L HA 0.169 4.934 4.340 0.708 0.000 0.227 97 L C 1.898 178.510 176.870 -0.429 0.000 1.146 97 L CA 1.003 55.549 54.840 -0.490 0.000 0.858 97 L CB -0.849 41.005 42.059 -0.343 0.000 0.969 97 L HN 0.330 nan 8.230 nan 0.000 0.451 98 G N -0.683 107.842 108.800 -0.458 0.000 2.184 98 G HA2 -0.186 4.199 3.960 0.708 0.000 0.206 98 G HA3 -0.186 4.199 3.960 0.708 0.000 0.206 98 G C 0.544 175.285 174.900 -0.265 0.000 0.995 98 G CA -0.383 44.499 45.100 -0.363 0.000 0.651 98 G HN 0.469 nan 8.290 nan 0.000 0.511 99 G N 0.083 108.733 108.800 -0.249 0.000 2.441 99 G HA2 0.491 4.876 3.960 0.708 0.000 0.243 99 G HA3 0.491 4.876 3.960 0.708 0.000 0.243 99 G C -0.078 174.738 174.900 -0.139 0.000 1.281 99 G CA 0.150 45.150 45.100 -0.167 0.000 0.854 99 G HN 0.484 nan 8.290 nan 0.000 0.560 100 E N 0.024 120.166 120.200 -0.097 0.000 2.195 100 E HA 0.664 5.439 4.350 0.708 0.000 0.271 100 E C 0.311 176.887 176.600 -0.039 0.000 0.923 100 E CA -0.201 56.165 56.400 -0.057 0.000 0.790 100 E CB 2.044 31.716 29.700 -0.046 0.000 1.155 100 E HN 0.978 nan 8.360 nan 0.000 0.402 101 G N 1.614 110.414 108.800 -0.001 0.000 2.340 101 G HA2 -0.063 4.322 3.960 0.708 0.000 0.527 101 G HA3 -0.063 4.322 3.960 0.708 0.000 0.527 101 G C -1.379 173.558 174.900 0.062 0.000 1.381 101 G CA -1.150 43.966 45.100 0.026 0.000 1.001 101 G HN 0.317 nan 8.290 nan 0.000 0.626 102 K N 0.169 120.636 120.400 0.112 0.000 2.234 102 K HA 0.533 5.278 4.320 0.708 0.000 0.282 102 K C 0.817 177.527 176.600 0.184 0.000 1.039 102 K CA 0.121 56.494 56.287 0.144 0.000 0.928 102 K CB 1.645 34.243 32.500 0.164 0.000 1.039 102 K HN 0.828 nan 8.250 nan 0.000 0.470 103 G N 2.772 111.658 108.800 0.143 0.000 2.403 103 G HA2 0.214 4.598 3.960 0.708 0.000 0.259 103 G HA3 0.214 4.598 3.960 0.708 0.000 0.259 103 G C -0.356 174.635 174.900 0.151 0.000 1.244 103 G CA -0.502 44.681 45.100 0.138 0.000 0.849 103 G HN 0.377 nan 8.290 nan 0.000 0.532 104 R N 0.840 121.442 120.500 0.171 0.000 2.515 104 R HA 0.470 5.234 4.340 0.708 0.000 0.291 104 R C -0.166 176.094 176.300 -0.065 0.000 1.046 104 R CA -0.786 55.344 56.100 0.050 0.000 0.914 104 R CB 1.634 31.958 30.300 0.039 0.000 1.191 104 R HN 0.709 nan 8.270 nan 0.000 0.435 105 A N 3.484 126.137 122.820 -0.279 0.000 2.477 105 A HA 0.310 5.055 4.320 0.708 0.000 0.246 105 A C 0.995 178.297 177.584 -0.469 0.000 1.078 105 A CA -0.045 51.651 52.037 -0.568 0.000 0.770 105 A CB 0.291 18.544 19.000 -1.245 0.000 1.011 105 A HN 0.767 nan 8.150 nan 0.000 0.494 106 L N 1.744 122.766 121.223 -0.334 0.000 2.575 106 L HA 0.431 5.196 4.340 0.708 0.000 0.228 106 L C 1.174 177.949 176.870 -0.158 0.000 1.075 106 L CA 0.717 55.435 54.840 -0.204 0.000 0.867 106 L CB 0.054 42.082 42.059 -0.052 0.000 1.097 106 L HN 0.983 nan 8.230 nan 0.000 0.485 107 G N -0.544 108.194 108.800 -0.103 0.000 2.343 107 G HA2 0.316 4.700 3.960 0.708 0.000 0.289 107 G HA3 0.316 4.700 3.960 0.708 0.000 0.289 107 G C -2.150 172.972 174.900 0.370 0.000 1.295 107 G CA -0.001 45.153 45.100 0.090 0.000 0.869 107 G HN -0.216 nan 8.290 nan 0.000 0.522 108 V N -0.478 119.607 119.914 0.286 0.000 3.077 108 V HA 0.738 5.283 4.120 0.708 0.000 0.299 108 V C 1.038 177.178 176.094 0.078 0.000 1.276 108 V CA 0.909 63.328 62.300 0.198 0.000 0.993 108 V CB 1.762 33.675 31.823 0.150 0.000 1.076 108 V HN 1.990 nan 8.190 nan 0.000 0.434 109 G N 3.167 111.982 108.800 0.025 0.000 2.439 109 G HA2 0.174 4.559 3.960 0.708 0.000 0.212 109 G HA3 0.174 4.559 3.960 0.708 0.000 0.212 109 G C 0.301 175.185 174.900 -0.027 0.000 1.199 109 G CA 0.935 46.034 45.100 -0.001 0.000 0.807 109 G HN 0.859 nan 8.290 nan 0.000 0.537 110 E N -0.694 119.475 120.200 -0.053 0.000 2.304 110 E HA 0.504 5.279 4.350 0.708 0.000 0.277 110 E C -1.844 174.677 176.600 -0.132 0.000 0.898 110 E CA -0.572 55.778 56.400 -0.083 0.000 0.764 110 E CB 2.506 32.170 29.700 -0.061 0.000 1.216 110 E HN -0.024 nan 8.360 nan 0.000 0.419 111 V N 4.259 124.047 119.914 -0.210 0.000 2.588 111 V HA 0.507 5.052 4.120 0.708 0.000 0.304 111 V C -0.681 175.161 176.094 -0.420 0.000 1.042 111 V CA -0.785 61.310 62.300 -0.341 0.000 0.877 111 V CB 1.946 33.466 31.823 -0.504 0.000 0.996 111 V HN 0.618 nan 8.190 nan 0.000 0.425 112 K N 4.218 124.406 120.400 -0.355 0.000 2.471 112 K HA 0.625 5.370 4.320 0.708 0.000 0.252 112 K C -1.792 174.722 176.600 -0.145 0.000 0.938 112 K CA -0.514 55.620 56.287 -0.255 0.000 0.796 112 K CB 2.186 34.636 32.500 -0.083 0.000 1.161 112 K HN 0.410 nan 8.250 nan 0.000 0.425 113 F N 1.512 121.420 119.950 -0.071 0.000 2.388 113 F HA 0.196 5.141 4.527 0.697 0.000 0.358 113 F C 1.426 177.257 175.800 0.052 0.000 1.122 113 F CA -0.969 57.003 58.000 -0.046 0.000 1.056 113 F CB 1.651 40.535 39.000 -0.192 0.000 1.155 113 F HN 0.579 nan 8.300 nan 0.000 0.461 114 T N -1.140 113.597 114.554 0.306 0.000 3.044 114 T HA 0.559 5.334 4.350 0.708 0.000 0.260 114 T C 0.550 175.344 174.700 0.157 0.000 1.019 114 T CA 0.175 62.383 62.100 0.179 0.000 0.921 114 T CB 0.093 69.033 68.868 0.120 0.000 1.053 114 T HN 0.667 nan 8.240 nan 0.000 0.533 115 G N 0.834 109.757 108.800 0.205 0.000 2.682 115 G HA2 0.620 5.005 3.960 0.708 0.000 0.290 115 G HA3 0.620 5.005 3.960 0.708 0.000 0.290 115 G C -1.939 173.047 174.900 0.144 0.000 1.425 115 G CA -1.095 44.081 45.100 0.127 0.000 0.807 115 G HN 0.535 nan 8.290 nan 0.000 0.482 116 Q N -1.257 118.585 119.800 0.070 0.000 2.458 116 Q HA 0.748 5.513 4.340 0.708 0.000 0.282 116 Q C -1.606 174.399 176.000 0.008 0.000 1.106 116 Q CA -1.007 54.831 55.803 0.057 0.000 0.814 116 Q CB 2.623 31.404 28.738 0.071 0.000 1.425 116 Q HN 0.330 nan 8.270 nan 0.000 0.437 117 V N 2.614 122.540 119.914 0.020 0.000 2.334 117 V HA 0.333 4.878 4.120 0.708 0.000 0.281 117 V C -0.126 176.074 176.094 0.176 0.000 1.016 117 V CA -0.552 61.775 62.300 0.045 0.000 0.832 117 V CB 0.750 32.576 31.823 0.004 0.000 0.999 117 V HN 0.634 nan 8.190 nan 0.000 0.439 118 L N 7.035 128.307 121.223 0.081 0.000 2.416 118 L HA 0.443 5.207 4.340 0.708 0.000 0.262 118 L C -0.965 175.773 176.870 -0.219 0.000 1.093 118 L CA -1.746 53.081 54.840 -0.022 0.000 0.801 118 L CB 1.669 43.694 42.059 -0.056 0.000 1.191 118 L HN 0.364 nan 8.230 nan 0.000 0.459 119 P HA -0.094 nan 4.420 nan 0.000 0.234 119 P C 0.963 178.047 177.300 -0.360 0.000 1.167 119 P CA 0.946 63.465 63.100 -0.968 0.000 0.763 119 P CB -0.077 30.961 31.700 -1.103 0.000 0.835 120 T N -3.611 110.811 114.554 -0.221 0.000 3.100 120 T HA 0.375 5.150 4.350 0.708 0.000 0.253 120 T C 1.109 175.765 174.700 -0.073 0.000 1.118 120 T CA -0.102 61.925 62.100 -0.121 0.000 1.058 120 T CB -0.311 68.501 68.868 -0.094 0.000 0.953 120 T HN 0.058 nan 8.240 nan 0.000 0.515 121 A N 1.621 124.408 122.820 -0.055 0.000 2.346 121 A HA 0.538 5.283 4.320 0.708 0.000 0.252 121 A C 1.255 178.830 177.584 -0.014 0.000 1.089 121 A CA -0.530 51.492 52.037 -0.026 0.000 0.797 121 A CB 0.557 19.554 19.000 -0.005 0.000 1.047 121 A HN 0.159 nan 8.150 nan 0.000 0.494 122 K N -0.340 120.049 120.400 -0.020 0.000 2.367 122 K HA 0.231 4.976 4.320 0.708 0.000 0.198 122 K C 0.289 176.880 176.600 -0.016 0.000 1.132 122 K CA 0.880 57.158 56.287 -0.014 0.000 0.941 122 K CB 0.220 32.707 32.500 -0.021 0.000 1.052 122 K HN 0.659 nan 8.250 nan 0.000 0.507 123 K N 0.457 120.834 120.400 -0.039 0.000 2.542 123 K HA 0.346 5.091 4.320 0.708 0.000 0.259 123 K C -1.645 174.879 176.600 -0.126 0.000 0.932 123 K CA -0.439 55.809 56.287 -0.065 0.000 0.820 123 K CB 2.304 34.767 32.500 -0.061 0.000 1.345 123 K HN -0.252 nan 8.250 nan 0.000 0.432 124 V N 2.570 122.369 119.914 -0.191 0.000 2.459 124 V HA 0.469 5.014 4.120 0.708 0.000 0.295 124 V C -0.579 175.225 176.094 -0.483 0.000 1.029 124 V CA -0.459 61.625 62.300 -0.359 0.000 0.874 124 V CB 1.893 33.454 31.823 -0.436 0.000 0.985 124 V HN 0.852 nan 8.190 nan 0.000 0.438 125 T N 4.623 118.889 114.554 -0.479 0.000 2.829 125 T HA 0.647 5.422 4.350 0.708 0.000 0.280 125 T C -1.209 173.211 174.700 -0.466 0.000 0.999 125 T CA -0.241 61.627 62.100 -0.387 0.000 0.983 125 T CB 0.900 69.662 68.868 -0.178 0.000 0.968 125 T HN 0.408 nan 8.240 nan 0.000 0.446 126 Y N 1.807 122.049 120.300 -0.098 0.000 2.352 126 Y HA 0.578 5.535 4.550 0.678 0.000 0.339 126 Y C 0.738 176.544 175.900 -0.157 0.000 0.992 126 Y CA -1.142 56.887 58.100 -0.118 0.000 1.100 126 Y CB 1.303 39.688 38.460 -0.124 0.000 1.192 126 Y HN 0.290 nan 8.280 nan 0.000 0.458 127 R N 4.145 124.636 120.500 -0.015 0.000 2.476 127 R HA 0.589 5.354 4.340 0.708 0.000 0.305 127 R C -1.491 174.629 176.300 -0.301 0.000 0.965 127 R CA -0.736 55.249 56.100 -0.190 0.000 0.867 127 R CB 1.807 32.118 30.300 0.018 0.000 1.176 127 R HN 0.504 nan 8.270 nan 0.000 0.447 128 I N 3.953 124.204 120.570 -0.532 0.000 2.389 128 I HA 0.291 4.886 4.170 0.708 0.000 0.288 128 I C -0.016 175.819 176.117 -0.470 0.000 0.999 128 I CA -0.646 60.385 61.300 -0.449 0.000 1.129 128 I CB 1.470 39.220 38.000 -0.417 0.000 1.288 128 I HN 0.511 nan 8.210 nan 0.000 0.444 129 H N 6.354 125.388 119.070 -0.060 0.000 2.595 129 H HA 0.355 4.949 4.556 0.064 0.000 0.313 129 H C -0.737 174.625 175.328 0.057 0.000 1.023 129 H CA -0.484 55.667 56.048 0.172 0.000 1.218 129 H CB 1.107 31.044 29.762 0.291 0.000 1.403 129 H HN 0.279 nan 8.280 nan 0.000 0.477 130 F N 2.256 122.325 119.950 0.198 0.000 2.443 130 F HA 0.100 5.083 4.527 0.760 0.000 0.353 130 F C 1.746 177.610 175.800 0.106 0.000 1.101 130 F CA 0.065 58.112 58.000 0.078 0.000 1.226 130 F CB 1.218 40.186 39.000 -0.053 0.000 1.140 130 F HN 0.392 nan 8.300 nan 0.000 0.557 131 K N 1.995 122.408 120.400 0.022 0.000 2.306 131 K HA 0.268 5.013 4.320 0.708 0.000 0.200 131 K C 0.249 176.827 176.600 -0.036 0.000 1.083 131 K CA 0.273 56.411 56.287 -0.248 0.000 0.959 131 K CB 0.604 32.809 32.500 -0.492 0.000 0.994 131 K HN 0.508 nan 8.250 nan 0.000 0.492 132 R N 0.497 121.032 120.500 0.057 0.000 2.584 132 R HA 0.469 5.234 4.340 0.708 0.000 0.276 132 R C -1.393 174.994 176.300 0.146 0.000 1.046 132 R CA -0.412 55.736 56.100 0.080 0.000 0.906 132 R CB 2.076 32.394 30.300 0.030 0.000 1.215 132 R HN -0.030 nan 8.270 nan 0.000 0.449 133 I N 2.787 123.431 120.570 0.124 0.000 2.499 133 I HA 0.336 4.931 4.170 0.708 0.000 0.288 133 I C -0.665 175.491 176.117 0.066 0.000 1.048 133 I CA -1.017 60.354 61.300 0.117 0.000 1.062 133 I CB 2.402 40.468 38.000 0.111 0.000 1.238 133 I HN 0.217 nan 8.210 nan 0.000 0.426 134 V N 5.796 125.741 119.914 0.050 0.000 2.304 134 V HA 0.285 4.830 4.120 0.708 0.000 0.278 134 V C 0.394 176.489 176.094 0.002 0.000 1.018 134 V CA -0.472 61.842 62.300 0.024 0.000 0.814 134 V CB 1.074 32.911 31.823 0.023 0.000 1.021 134 V HN 0.726 nan 8.190 nan 0.000 0.440 135 N N 4.218 122.912 118.700 -0.010 0.000 2.389 135 N HA 0.148 5.313 4.740 0.708 0.000 0.260 135 N C 0.855 176.340 175.510 -0.041 0.000 1.191 135 N CA -0.260 52.768 53.050 -0.036 0.000 0.885 135 N CB 0.649 39.105 38.487 -0.051 0.000 1.162 135 N HN 0.800 nan 8.380 nan 0.000 0.512 136 R N -0.331 120.152 120.500 -0.028 0.000 2.716 136 R HA 0.312 5.077 4.340 0.708 0.000 0.202 136 R C 0.262 176.543 176.300 -0.031 0.000 1.114 136 R CA -0.425 55.660 56.100 -0.025 0.000 1.084 136 R CB 0.111 30.404 30.300 -0.012 0.000 1.282 136 R HN -0.214 nan 8.270 nan 0.000 0.506 137 R N 0.287 120.774 120.500 -0.021 0.000 4.071 137 R HA 0.271 5.036 4.340 0.708 0.000 0.220 137 R C -1.376 174.918 176.300 -0.011 0.000 1.614 137 R CA -0.126 55.963 56.100 -0.019 0.000 1.505 137 R CB -0.909 29.384 30.300 -0.010 0.000 1.384 137 R HN 0.469 nan 8.270 nan 0.000 0.758 138 L N 1.932 123.139 121.223 -0.027 0.000 4.403 138 L HA 0.246 5.011 4.340 0.708 0.000 0.245 138 L C -1.875 174.960 176.870 -0.058 0.000 1.066 138 L CA -0.027 54.797 54.840 -0.027 0.000 1.377 138 L CB 0.400 42.465 42.059 0.010 0.000 1.961 138 L HN 0.242 nan 8.230 nan 0.000 0.701 139 I N 5.638 126.134 120.570 -0.124 0.000 2.297 139 I HA 0.638 5.233 4.170 0.708 0.000 0.291 139 I C 0.089 176.126 176.117 -0.133 0.000 1.033 139 I CA -0.118 61.110 61.300 -0.120 0.000 1.253 139 I CB 1.377 39.294 38.000 -0.139 0.000 1.396 139 I HN 0.637 nan 8.210 nan 0.000 0.476 140 M N 5.238 124.815 119.600 -0.039 0.000 2.484 140 M HA 0.680 5.585 4.480 0.708 0.000 0.289 140 M C -1.344 175.006 176.300 0.084 0.000 1.206 140 M CA -0.316 54.989 55.300 0.009 0.000 0.892 140 M CB 2.533 35.149 32.600 0.026 0.000 1.712 140 M HN 0.598 nan 8.290 nan 0.000 0.462 141 G N 3.382 112.267 108.800 0.142 0.000 2.617 141 G HA2 0.645 5.030 3.960 0.708 0.000 0.306 141 G HA3 0.645 5.030 3.960 0.708 0.000 0.306 141 G C -2.439 172.577 174.900 0.193 0.000 1.360 141 G CA -0.442 44.810 45.100 0.254 0.000 0.983 141 G HN 0.618 nan 8.290 nan 0.000 0.496 142 L N 1.732 123.053 121.223 0.164 0.000 2.362 142 L HA 0.936 5.700 4.340 0.708 0.000 0.275 142 L C -0.009 176.818 176.870 -0.071 0.000 0.998 142 L CA -0.392 54.472 54.840 0.039 0.000 0.820 142 L CB 1.669 43.736 42.059 0.012 0.000 1.270 142 L HN 0.999 nan 8.230 nan 0.000 0.415 143 A N 2.850 125.563 122.820 -0.179 0.000 2.601 143 A HA 0.721 5.466 4.320 0.708 0.000 0.291 143 A C -1.896 175.588 177.584 -0.167 0.000 1.075 143 A CA -0.720 51.131 52.037 -0.310 0.000 0.671 143 A CB 1.157 19.666 19.000 -0.818 0.000 1.277 143 A HN 0.550 nan 8.150 nan 0.000 0.417 144 D N -0.327 120.042 120.400 -0.052 0.000 2.252 144 D HA 0.666 5.731 4.640 0.708 0.000 0.245 144 D C 0.048 176.382 176.300 0.057 0.000 1.009 144 D CA 0.388 54.416 54.000 0.046 0.000 0.870 144 D CB 1.996 42.911 40.800 0.192 0.000 1.251 144 D HN 0.902 nan 8.370 nan 0.000 0.460 145 G N 0.389 109.207 108.800 0.029 0.000 2.574 145 G HA2 0.650 5.035 3.960 0.708 0.000 0.299 145 G HA3 0.650 5.035 3.960 0.708 0.000 0.299 145 G C -1.059 173.890 174.900 0.083 0.000 1.298 145 G CA -0.639 44.474 45.100 0.021 0.000 0.952 145 G HN 0.325 nan 8.290 nan 0.000 0.477 146 E N -0.530 119.730 120.200 0.100 0.000 2.314 146 E HA 0.553 5.328 4.350 0.708 0.000 0.272 146 E C -1.291 175.356 176.600 0.078 0.000 0.884 146 E CA -0.818 55.648 56.400 0.109 0.000 0.753 146 E CB 3.237 33.016 29.700 0.131 0.000 1.213 146 E HN 0.267 nan 8.360 nan 0.000 0.432 147 V N 3.082 123.016 119.914 0.034 0.000 2.487 147 V HA 0.443 4.988 4.120 0.708 0.000 0.298 147 V C -1.002 174.960 176.094 -0.219 0.000 1.028 147 V CA -0.759 61.464 62.300 -0.128 0.000 0.860 147 V CB 1.177 32.854 31.823 -0.244 0.000 0.991 147 V HN 0.454 nan 8.190 nan 0.000 0.427 148 L N 4.794 125.869 121.223 -0.247 0.000 2.362 148 L HA 0.687 5.452 4.340 0.708 0.000 0.271 148 L C -0.375 176.350 176.870 -0.243 0.000 1.002 148 L CA -0.583 54.139 54.840 -0.197 0.000 0.818 148 L CB 2.021 44.008 42.059 -0.119 0.000 1.298 148 L HN 0.446 nan 8.230 nan 0.000 0.420 149 V N 2.766 122.563 119.914 -0.196 0.000 2.350 149 V HA 0.423 4.967 4.120 0.708 0.000 0.285 149 V C -0.699 175.330 176.094 -0.109 0.000 1.014 149 V CA -0.262 61.936 62.300 -0.170 0.000 0.831 149 V CB 0.820 32.545 31.823 -0.162 0.000 1.000 149 V HN 0.849 nan 8.190 nan 0.000 0.433 150 D N 5.143 125.484 120.400 -0.098 0.000 2.723 150 D HA -0.181 4.884 4.640 0.708 0.000 0.236 150 D C 1.185 177.450 176.300 -0.058 0.000 1.138 150 D CA 1.694 55.654 54.000 -0.067 0.000 0.676 150 D CB -1.247 39.522 40.800 -0.052 0.000 1.069 150 D HN 1.571 nan 8.370 nan 0.000 0.430 151 G N -0.098 108.662 108.800 -0.066 0.000 2.205 151 G HA2 -0.391 3.994 3.960 0.708 0.000 0.261 151 G HA3 -0.391 3.994 3.960 0.708 0.000 0.261 151 G C 0.374 175.246 174.900 -0.046 0.000 0.980 151 G CA 0.457 45.528 45.100 -0.049 0.000 0.632 151 G HN 0.629 nan 8.290 nan 0.000 0.533 152 R N 0.378 120.844 120.500 -0.057 0.000 2.229 152 R HA 0.559 5.324 4.340 0.708 0.000 0.328 152 R C 0.129 176.394 176.300 -0.058 0.000 1.009 152 R CA -0.901 55.171 56.100 -0.046 0.000 0.864 152 R CB 0.437 30.711 30.300 -0.042 0.000 1.085 152 R HN 0.279 nan 8.270 nan 0.000 0.453 153 L N 7.430 128.633 121.223 -0.033 0.000 2.477 153 L HA 0.098 4.863 4.340 0.708 0.000 0.272 153 L C 0.605 177.471 176.870 -0.008 0.000 1.157 153 L CA 0.739 55.566 54.840 -0.022 0.000 0.889 153 L CB 0.558 42.622 42.059 0.008 0.000 1.158 153 L HN 0.824 nan 8.230 nan 0.000 0.473 154 I N 1.671 122.221 120.570 -0.033 0.000 4.433 154 I HA 0.309 4.904 4.170 0.708 0.000 0.322 154 I C -0.668 175.641 176.117 0.320 0.000 1.284 154 I CA -0.317 61.009 61.300 0.043 0.000 1.269 154 I CB 0.311 38.254 38.000 -0.094 0.000 1.219 154 I HN 0.313 nan 8.210 nan 0.000 0.436 155 Y N 2.363 122.716 120.300 0.089 0.000 2.477 155 Y HA 0.681 5.647 4.550 0.694 0.000 0.347 155 Y C -0.123 175.822 175.900 0.075 0.000 0.981 155 Y CA -2.211 55.983 58.100 0.157 0.000 1.033 155 Y CB 1.611 40.211 38.460 0.234 0.000 1.245 155 Y HN 0.048 nan 8.280 nan 0.000 0.455 156 T N -0.686 113.986 114.554 0.197 0.000 2.893 156 T HA 0.952 5.726 4.350 0.708 0.000 0.293 156 T C -0.906 173.802 174.700 0.013 0.000 1.027 156 T CA -0.911 61.244 62.100 0.092 0.000 0.988 156 T CB 2.035 70.936 68.868 0.055 0.000 1.043 156 T HN 0.915 nan 8.240 nan 0.000 0.461 157 A N 1.973 124.788 122.820 -0.009 0.000 2.375 157 A HA 0.743 5.487 4.320 0.708 0.000 0.295 157 A C -0.189 177.363 177.584 -0.054 0.000 1.066 157 A CA -0.812 51.176 52.037 -0.080 0.000 0.722 157 A CB 1.445 20.356 19.000 -0.148 0.000 1.206 157 A HN 0.790 nan 8.150 nan 0.000 0.435 158 S N 1.747 117.416 115.700 -0.051 0.000 2.525 158 S HA 0.532 5.427 4.470 0.708 0.000 0.290 158 S C -0.527 174.052 174.600 -0.035 0.000 1.152 158 S CA -0.277 57.906 58.200 -0.029 0.000 1.072 158 S CB 0.704 63.893 63.200 -0.019 0.000 1.027 158 S HN 0.741 nan 8.310 nan 0.000 0.500 159 D N 1.177 121.554 120.400 -0.038 0.000 2.705 159 D HA -0.143 4.922 4.640 0.708 0.000 0.240 159 D C -0.622 175.689 176.300 0.017 0.000 1.137 159 D CA 0.477 54.461 54.000 -0.026 0.000 0.677 159 D CB -1.323 39.467 40.800 -0.016 0.000 1.049 159 D HN 0.405 nan 8.370 nan 0.000 0.427 160 L N 0.010 121.231 121.223 -0.002 0.000 2.453 160 L HA 0.127 4.892 4.340 0.708 0.000 0.272 160 L C 1.063 178.026 176.870 0.155 0.000 1.182 160 L CA 0.807 55.701 54.840 0.089 0.000 0.858 160 L CB 0.543 42.566 42.059 -0.059 0.000 1.120 160 L HN -0.032 nan 8.230 nan 0.000 0.474 161 K N 2.768 123.336 120.400 0.279 0.000 2.471 161 K HA 0.713 5.458 4.320 0.708 0.000 0.252 161 K C -1.701 174.988 176.600 0.147 0.000 0.938 161 K CA -0.559 55.828 56.287 0.168 0.000 0.796 161 K CB 1.922 34.486 32.500 0.108 0.000 1.161 161 K HN 0.338 nan 8.250 nan 0.000 0.425 162 V N 1.784 121.780 119.914 0.136 0.000 2.925 162 V HA 0.741 5.286 4.120 0.708 0.000 0.311 162 V C -0.080 176.056 176.094 0.070 0.000 1.104 162 V CA -0.802 61.556 62.300 0.096 0.000 0.954 162 V CB 2.086 34.005 31.823 0.160 0.000 1.022 162 V HN 0.929 nan 8.190 nan 0.000 0.427 163 G N 2.147 110.966 108.800 0.032 0.000 2.619 163 G HA2 0.766 5.151 3.960 0.708 0.000 0.296 163 G HA3 0.766 5.151 3.960 0.708 0.000 0.296 163 G C -1.686 172.973 174.900 -0.402 0.000 1.334 163 G CA -0.747 44.234 45.100 -0.199 0.000 0.934 163 G HN 0.579 nan 8.290 nan 0.000 0.476 164 L N 0.162 121.034 121.223 -0.585 0.000 2.325 164 L HA 0.634 5.399 4.340 0.708 0.000 0.278 164 L C -1.122 175.289 176.870 -0.766 0.000 1.023 164 L CA -0.677 53.915 54.840 -0.415 0.000 0.811 164 L CB 1.762 43.711 42.059 -0.184 0.000 1.249 164 L HN 0.360 nan 8.230 nan 0.000 0.431 165 F N 0.664 120.671 119.950 0.095 0.000 2.539 165 F HA 0.330 5.281 4.527 0.707 0.000 0.318 165 F C 0.755 176.592 175.800 0.062 0.000 1.135 165 F CA -0.611 57.451 58.000 0.103 0.000 0.915 165 F CB 1.855 40.979 39.000 0.206 0.000 1.176 165 F HN 0.371 nan 8.300 nan 0.000 0.440 166 Q N 0.952 120.854 119.800 0.169 0.000 2.016 166 Q HA -0.109 4.656 4.340 0.708 0.000 0.200 166 Q C -0.104 175.955 176.000 0.099 0.000 0.978 166 Q CA 1.588 57.449 55.803 0.097 0.000 0.833 166 Q CB -0.002 28.769 28.738 0.055 0.000 0.895 166 Q HN 0.665 nan 8.270 nan 0.000 0.427 167 D N -1.869 118.587 120.400 0.093 0.000 2.344 167 D HA 0.190 5.255 4.640 0.708 0.000 0.239 167 D C -0.195 176.082 176.300 -0.039 0.000 1.064 167 D CA -0.150 53.861 54.000 0.019 0.000 0.829 167 D CB 1.288 42.069 40.800 -0.033 0.000 1.129 167 D HN 0.115 nan 8.370 nan 0.000 0.506 168 T N -0.588 113.943 114.554 -0.038 0.000 3.054 168 T HA 0.035 4.810 4.350 0.708 0.000 0.255 168 T C 1.549 176.129 174.700 -0.200 0.000 1.035 168 T CA 0.199 62.238 62.100 -0.101 0.000 0.941 168 T CB -0.141 68.812 68.868 0.142 0.000 1.026 168 T HN 0.275 nan 8.240 nan 0.000 0.533 169 S N 1.085 116.683 115.700 -0.171 0.000 2.595 169 S HA 0.240 5.135 4.470 0.708 0.000 0.235 169 S C 2.030 176.499 174.600 -0.217 0.000 0.974 169 S CA 0.271 58.387 58.200 -0.140 0.000 0.942 169 S CB -0.464 62.682 63.200 -0.091 0.000 0.766 169 S HN 0.630 nan 8.310 nan 0.000 0.536 170 A N 0.327 122.889 122.820 -0.430 0.000 2.072 170 A HA 0.432 5.177 4.320 0.708 0.000 0.216 170 A C 0.522 177.850 177.584 -0.427 0.000 1.156 170 A CA 0.056 51.807 52.037 -0.477 0.000 0.701 170 A CB -0.337 18.283 19.000 -0.634 0.000 0.816 170 A HN 0.464 nan 8.150 nan 0.000 0.458 171 F N 0.000 119.869 119.950 -0.135 0.000 2.286 171 F HA 0.000 4.954 4.527 0.711 0.000 0.279 171 F CA 0.000 57.916 58.000 -0.140 0.000 1.383 171 F CB 0.000 38.883 39.000 -0.196 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574