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 2omn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 A N 2.963 125.798 122.820 0.025 0.000 2.248 3 A HA 0.906 5.226 4.320 0.000 0.000 0.316 3 A C -1.036 176.566 177.584 0.030 0.000 1.101 3 A CA -0.670 51.390 52.037 0.038 0.000 0.875 3 A CB 0.662 19.688 19.000 0.043 0.000 1.207 3 A HN 0.829 nan 8.150 nan 0.000 0.504 4 L N 1.128 122.374 121.223 0.038 0.000 2.388 4 L HA 0.335 4.675 4.340 0.000 0.000 0.267 4 L C -2.557 174.338 176.870 0.040 0.000 0.995 4 L CA -1.736 53.119 54.840 0.025 0.000 0.864 4 L CB 1.810 43.865 42.059 -0.006 0.000 1.216 4 L HN 0.397 nan 8.230 nan 0.000 0.430 5 P HA 0.117 nan 4.420 nan 0.000 0.267 5 P C -1.022 176.315 177.300 0.061 0.000 1.205 5 P CA 0.118 63.247 63.100 0.048 0.000 0.765 5 P CB 0.606 32.331 31.700 0.042 0.000 0.828 6 Q N 3.681 123.519 119.800 0.064 0.000 2.423 6 Q HA 0.456 4.796 4.340 0.000 0.000 0.278 6 Q C -2.351 173.689 176.000 0.067 0.000 1.097 6 Q CA -2.252 53.602 55.803 0.086 0.000 0.809 6 Q CB 1.700 30.496 28.738 0.096 0.000 1.391 6 Q HN 0.371 nan 8.270 nan 0.000 0.428 7 P HA -0.003 nan 4.420 nan 0.000 0.268 7 P C -0.266 177.061 177.300 0.045 0.000 1.205 7 P CA 0.226 63.358 63.100 0.053 0.000 0.771 7 P CB 1.023 32.754 31.700 0.053 0.000 0.858 8 A N 3.253 126.095 122.820 0.036 0.000 1.940 8 A HA -0.040 4.280 4.320 0.000 0.000 0.219 8 A C 1.144 178.749 177.584 0.034 0.000 1.176 8 A CA 1.871 53.925 52.037 0.029 0.000 0.631 8 A CB -0.745 18.273 19.000 0.030 0.000 0.814 8 A HN 0.797 nan 8.150 nan 0.000 0.446 9 S N -3.422 112.304 115.700 0.043 0.000 2.596 9 S HA 0.647 5.117 4.470 0.000 0.000 0.270 9 S C -1.041 173.590 174.600 0.053 0.000 1.155 9 S CA -0.066 58.166 58.200 0.053 0.000 0.827 9 S CB 1.468 64.700 63.200 0.053 0.000 1.130 9 S HN 1.277 nan 8.310 nan 0.000 0.467 10 V N 0.225 120.175 119.914 0.060 0.000 3.120 10 V HA 0.904 5.024 4.120 0.000 0.000 0.303 10 V C -1.037 175.087 176.094 0.050 0.000 1.238 10 V CA 0.244 62.571 62.300 0.045 0.000 1.008 10 V CB 1.988 33.832 31.823 0.034 0.000 1.064 10 V HN 1.446 nan 8.190 nan 0.000 0.434 11 S N 2.551 118.272 115.700 0.035 0.000 2.618 11 S HA 1.007 5.477 4.470 0.000 0.000 0.277 11 S C -0.534 174.078 174.600 0.020 0.000 1.138 11 S CA 0.221 58.444 58.200 0.039 0.000 0.844 11 S CB 1.854 65.081 63.200 0.046 0.000 1.127 11 S HN 2.103 nan 8.310 nan 0.000 0.474 12 G N 0.978 109.792 108.800 0.022 0.000 2.601 12 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 12 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 12 G C -1.465 173.443 174.900 0.013 0.000 1.456 12 G CA -0.554 44.549 45.100 0.006 0.000 0.804 12 G HN 0.812 nan 8.290 nan 0.000 0.499 13 S N 0.763 116.466 115.700 0.005 0.000 2.654 13 S HA 0.659 5.129 4.470 0.000 0.000 0.283 13 S C -2.570 172.028 174.600 -0.003 0.000 1.180 13 S CA -1.025 57.180 58.200 0.009 0.000 1.021 13 S CB 1.679 64.884 63.200 0.009 0.000 1.018 13 S HN 0.446 nan 8.310 nan 0.000 0.532 14 P HA 0.154 nan 4.420 nan 0.000 0.262 14 P C 0.938 178.228 177.300 -0.017 0.000 1.182 14 P CA 1.196 64.291 63.100 -0.009 0.000 0.761 14 P CB 0.023 31.719 31.700 -0.006 0.000 0.795 15 G N 1.387 110.171 108.800 -0.027 0.000 2.199 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 15 G C 0.236 175.110 174.900 -0.042 0.000 0.982 15 G CA -0.286 44.794 45.100 -0.033 0.000 0.632 15 G HN 0.558 nan 8.290 nan 0.000 0.529 16 Q N 0.396 120.170 119.800 -0.044 0.000 2.249 16 Q HA 0.604 4.944 4.340 0.000 0.000 0.226 16 Q C 0.487 176.440 176.000 -0.078 0.000 0.983 16 Q CA 0.256 56.028 55.803 -0.051 0.000 0.930 16 Q CB 1.425 30.140 28.738 -0.039 0.000 1.193 16 Q HN 0.635 nan 8.270 nan 0.000 0.508 17 S N 0.266 115.914 115.700 -0.086 0.000 2.568 17 S HA 0.806 5.276 4.470 0.000 0.000 0.302 17 S C -0.410 174.120 174.600 -0.117 0.000 1.082 17 S CA -0.803 57.324 58.200 -0.122 0.000 1.009 17 S CB 0.912 64.039 63.200 -0.122 0.000 1.069 17 S HN 0.565 nan 8.310 nan 0.000 0.500 18 I N -1.313 119.163 120.570 -0.156 0.000 3.042 18 I HA 0.791 4.961 4.170 0.000 0.000 0.310 18 I C -0.995 175.019 176.117 -0.173 0.000 1.117 18 I CA -0.839 60.378 61.300 -0.138 0.000 1.003 18 I CB 2.242 40.166 38.000 -0.127 0.000 1.228 18 I HN 0.545 nan 8.210 nan 0.000 0.443 19 T N 3.970 118.443 114.554 -0.135 0.000 2.886 19 T HA 0.653 5.003 4.350 0.000 0.000 0.292 19 T C -0.606 174.032 174.700 -0.105 0.000 1.012 19 T CA -0.317 61.696 62.100 -0.144 0.000 0.982 19 T CB 1.650 70.457 68.868 -0.101 0.000 1.018 19 T HN 0.433 nan 8.240 nan 0.000 0.451 20 I N 3.025 123.516 120.570 -0.132 0.000 2.410 20 I HA 0.366 4.536 4.170 0.000 0.000 0.286 20 I C 0.509 176.688 176.117 0.104 0.000 1.009 20 I CA -0.763 60.531 61.300 -0.011 0.000 1.111 20 I CB 1.828 39.827 38.000 -0.000 0.000 1.262 20 I HN 0.650 nan 8.210 nan 0.000 0.443 21 S N 4.111 119.903 115.700 0.153 0.000 2.646 21 S HA 0.460 4.930 4.470 0.000 0.000 0.276 21 S C -0.396 174.371 174.600 0.279 0.000 1.222 21 S CA -0.670 57.653 58.200 0.204 0.000 1.014 21 S CB 1.855 65.122 63.200 0.113 0.000 0.991 21 S HN 0.742 nan 8.310 nan 0.000 0.533 22 c N 3.336 122.091 118.600 0.258 0.000 2.814 22 c HA 0.513 5.083 4.570 0.000 0.000 0.269 22 c C 0.121 174.263 174.090 0.087 0.000 1.090 22 c CA -0.394 56.020 56.329 0.143 0.000 1.492 22 c CB -1.079 41.454 42.510 0.040 0.000 1.825 22 c HN 0.951 nan 8.230 nan 0.000 0.442 23 T N 4.594 119.191 114.554 0.071 0.000 2.751 23 T HA 0.471 4.822 4.350 0.000 0.000 0.290 23 T C 0.819 175.541 174.700 0.035 0.000 0.919 23 T CA 0.554 62.685 62.100 0.052 0.000 1.136 23 T CB 0.775 69.671 68.868 0.047 0.000 0.875 23 T HN 0.923 nan 8.240 nan 0.000 0.532 24 G N 2.176 110.996 108.800 0.032 0.000 3.122 24 G HA2 0.823 4.783 3.960 0.000 0.000 0.180 24 G HA3 0.823 4.783 3.960 0.000 0.000 0.180 24 G C -0.194 174.722 174.900 0.026 0.000 1.279 24 G CA -0.465 44.649 45.100 0.024 0.000 0.987 24 G HN 0.805 nan 8.290 nan 0.000 0.589 25 T N -3.975 110.595 114.554 0.027 0.000 2.812 25 T HA 0.457 4.807 4.350 0.000 0.000 0.294 25 T C 1.326 176.040 174.700 0.023 0.000 1.159 25 T CA 0.688 62.802 62.100 0.023 0.000 1.008 25 T CB 1.174 70.055 68.868 0.021 0.000 1.289 25 T HN 1.085 nan 8.240 nan 0.000 0.514 26 S N 0.025 115.730 115.700 0.009 0.000 2.547 26 S HA -0.018 4.452 4.470 0.000 0.000 0.235 26 S C 1.654 176.245 174.600 -0.014 0.000 0.980 26 S CA 0.975 59.169 58.200 -0.010 0.000 0.941 26 S CB -0.796 62.392 63.200 -0.020 0.000 0.763 26 S HN 0.595 nan 8.310 nan 0.000 0.532 27 S N 1.734 117.448 115.700 0.024 0.000 2.501 27 S HA 0.104 4.574 4.470 0.000 0.000 0.220 27 S C 0.856 175.555 174.600 0.164 0.000 0.997 27 S CA 0.689 58.926 58.200 0.062 0.000 0.919 27 S CB -0.046 63.185 63.200 0.053 0.000 0.778 27 S HN 0.960 nan 8.310 nan 0.000 0.523 28 D N -0.134 120.349 120.400 0.138 0.000 3.051 28 D HA 0.147 4.787 4.640 0.000 0.000 0.216 28 D C 1.567 177.992 176.300 0.208 0.000 1.454 28 D CA -0.262 53.856 54.000 0.196 0.000 1.400 28 D CB -0.532 40.310 40.800 0.071 0.000 0.975 28 D HN -0.058 nan 8.370 nan 0.000 0.212 29 V N 0.876 120.851 119.914 0.102 0.000 2.278 29 V HA -0.132 3.988 4.120 0.000 0.000 0.251 29 V C 2.392 178.536 176.094 0.083 0.000 1.062 29 V CA 2.409 64.760 62.300 0.085 0.000 1.038 29 V CB -1.093 30.758 31.823 0.046 0.000 0.646 29 V HN 0.602 nan 8.190 nan 0.000 0.447 30 G N -1.049 107.779 108.800 0.048 0.000 2.920 30 G HA2 0.135 4.095 3.960 0.000 0.000 0.208 30 G HA3 0.135 4.095 3.960 0.000 0.000 0.208 30 G C 1.273 176.145 174.900 -0.048 0.000 1.159 30 G CA 0.628 45.733 45.100 0.009 0.000 0.784 30 G HN 0.620 nan 8.290 nan 0.000 0.535 31 G N -1.070 107.682 108.800 -0.080 0.000 2.986 31 G HA2 0.431 4.391 3.960 0.000 0.000 0.213 31 G HA3 0.431 4.391 3.960 0.000 0.000 0.213 31 G C -0.071 174.399 174.900 -0.717 0.000 1.156 31 G CA -0.076 44.792 45.100 -0.387 0.000 0.763 31 G HN 0.345 nan 8.290 nan 0.000 0.547 32 Y N -1.575 118.750 120.300 0.041 0.000 2.670 32 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 32 Y C -1.112 174.794 175.900 0.011 0.000 1.185 32 Y CA -1.399 56.713 58.100 0.021 0.000 1.053 32 Y CB 1.302 39.787 38.460 0.042 0.000 1.298 32 Y HN -0.221 nan 8.280 nan 0.000 0.459 33 D N 2.069 122.567 120.400 0.164 0.000 3.133 33 D HA 0.368 5.009 4.640 0.000 0.000 0.288 33 D C -0.813 175.534 176.300 0.079 0.000 1.346 33 D CA 0.371 54.424 54.000 0.089 0.000 0.934 33 D CB 0.052 40.879 40.800 0.045 0.000 1.042 33 D HN 0.409 nan 8.370 nan 0.000 0.506 34 L N 0.683 121.968 121.223 0.103 0.000 2.725 34 L HA 0.292 4.632 4.340 0.000 0.000 0.270 34 L C -0.493 176.402 176.870 0.043 0.000 1.422 34 L CA -0.386 54.494 54.840 0.066 0.000 0.770 34 L CB 1.415 43.493 42.059 0.033 0.000 1.081 34 L HN -0.225 nan 8.230 nan 0.000 0.527 35 V N -0.255 119.678 119.914 0.032 0.000 2.427 35 V HA 0.516 4.636 4.120 0.000 0.000 0.286 35 V C 0.355 176.419 176.094 -0.050 0.000 1.034 35 V CA -0.074 62.204 62.300 -0.037 0.000 0.893 35 V CB 1.818 33.643 31.823 0.003 0.000 0.982 35 V HN 0.430 nan 8.190 nan 0.000 0.452 36 S N 2.728 118.309 115.700 -0.198 0.000 2.638 36 S HA 0.746 5.216 4.470 0.000 0.000 0.302 36 S C -1.471 172.825 174.600 -0.507 0.000 1.096 36 S CA -0.567 57.492 58.200 -0.235 0.000 0.953 36 S CB 1.675 64.711 63.200 -0.274 0.000 1.107 36 S HN 0.642 nan 8.310 nan 0.000 0.503 37 W N 0.751 121.825 121.300 -0.377 0.000 2.936 37 W HA 0.661 5.321 4.660 0.000 0.000 0.338 37 W C -1.538 174.747 176.519 -0.391 0.000 1.121 37 W CA -0.527 56.707 57.345 -0.185 0.000 1.209 37 W CB 1.076 30.557 29.460 0.035 0.000 1.420 37 W HN 0.583 nan 8.180 nan 0.000 0.516 38 Y N 0.609 121.217 120.300 0.513 0.000 2.492 38 Y HA 0.385 4.935 4.550 0.000 0.000 0.346 38 Y C -0.184 175.917 175.900 0.334 0.000 0.997 38 Y CA -1.434 56.872 58.100 0.344 0.000 1.025 38 Y CB 1.991 40.584 38.460 0.221 0.000 1.263 38 Y HN 0.302 nan 8.280 nan 0.000 0.454 39 Q N 2.949 122.918 119.800 0.281 0.000 2.230 39 Q HA 0.378 4.718 4.340 0.000 0.000 0.253 39 Q C -1.490 174.489 176.000 -0.034 0.000 0.919 39 Q CA -0.601 55.143 55.803 -0.098 0.000 0.908 39 Q CB 1.273 29.927 28.738 -0.140 0.000 1.245 39 Q HN 0.874 nan 8.270 nan 0.000 0.437 40 H N 2.847 121.703 119.070 -0.355 0.000 3.087 40 H HA 0.215 4.771 4.556 0.000 0.000 0.348 40 H C -1.575 173.545 175.328 -0.347 0.000 1.092 40 H CA -0.615 55.286 56.048 -0.245 0.000 1.285 40 H CB 1.068 30.815 29.762 -0.025 0.000 1.875 40 H HN 0.768 nan 8.280 nan 0.000 0.512 41 H N 4.651 123.389 119.070 -0.554 0.000 2.459 41 H HA 0.227 4.783 4.556 0.000 0.000 0.332 41 H C -2.355 172.580 175.328 -0.655 0.000 1.094 41 H CA -1.897 53.898 56.048 -0.422 0.000 1.224 41 H CB 1.624 31.246 29.762 -0.233 0.000 1.449 41 H HN 0.395 nan 8.280 nan 0.000 0.484 42 P HA -0.057 nan 4.420 nan 0.000 0.263 42 P C 1.016 178.258 177.300 -0.097 0.000 1.175 42 P CA 1.438 64.458 63.100 -0.132 0.000 0.761 42 P CB 0.396 32.101 31.700 0.009 0.000 0.794 43 G N 1.549 110.335 108.800 -0.023 0.000 2.179 43 G HA2 -0.117 3.843 3.960 0.000 0.000 0.260 43 G HA3 -0.117 3.843 3.960 0.000 0.000 0.260 43 G C 0.485 175.383 174.900 -0.002 0.000 0.977 43 G CA -0.159 44.942 45.100 0.002 0.000 0.641 43 G HN 0.921 nan 8.290 nan 0.000 0.533 44 G N -0.969 107.812 108.800 -0.031 0.000 3.013 44 G HA2 0.840 4.800 3.960 0.000 0.000 0.278 44 G HA3 0.840 4.800 3.960 0.000 0.000 0.278 44 G C -0.073 174.891 174.900 0.106 0.000 1.353 44 G CA 0.063 45.169 45.100 0.010 0.000 1.043 44 G HN 1.497 nan 8.290 nan 0.000 0.523 45 A N 0.536 123.408 122.820 0.087 0.000 2.362 45 A HA 0.674 4.994 4.320 0.000 0.000 0.276 45 A C -2.161 175.512 177.584 0.149 0.000 1.153 45 A CA -1.002 51.090 52.037 0.092 0.000 0.813 45 A CB -0.106 18.919 19.000 0.041 0.000 1.081 45 A HN 0.383 nan 8.150 nan 0.000 0.507 46 P HA 0.123 nan 4.420 nan 0.000 0.265 46 P C -0.464 176.910 177.300 0.123 0.000 1.193 46 P CA 0.148 63.311 63.100 0.104 0.000 0.765 46 P CB 0.451 32.033 31.700 -0.196 0.000 0.823 47 K N 3.320 123.818 120.400 0.164 0.000 2.307 47 K HA 0.329 4.649 4.320 0.000 0.000 0.263 47 K C -0.766 175.963 176.600 0.215 0.000 0.973 47 K CA -0.987 55.387 56.287 0.144 0.000 0.846 47 K CB 0.700 33.242 32.500 0.070 0.000 1.100 47 K HN 0.281 nan 8.250 nan 0.000 0.438 48 L N 6.903 128.245 121.223 0.198 0.000 2.462 48 L HA 0.134 4.474 4.340 0.000 0.000 0.272 48 L C 0.595 177.508 176.870 0.072 0.000 1.166 48 L CA 0.715 55.629 54.840 0.123 0.000 0.880 48 L CB 0.463 42.568 42.059 0.076 0.000 1.142 48 L HN 0.799 nan 8.230 nan 0.000 0.473 49 I N 2.316 122.925 120.570 0.066 0.000 4.624 49 I HA 0.393 4.563 4.170 0.000 0.000 0.327 49 I C -0.243 175.953 176.117 0.131 0.000 1.295 49 I CA -0.093 61.251 61.300 0.072 0.000 1.267 49 I CB 0.605 38.614 38.000 0.015 0.000 1.249 49 I HN 0.254 nan 8.210 nan 0.000 0.440 50 I N 1.940 122.611 120.570 0.170 0.000 2.722 50 I HA 0.464 4.634 4.170 0.000 0.000 0.295 50 I C -1.297 174.958 176.117 0.231 0.000 1.161 50 I CA -0.663 60.753 61.300 0.194 0.000 1.032 50 I CB 2.058 40.214 38.000 0.259 0.000 1.244 50 I HN 0.238 nan 8.210 nan 0.000 0.421 51 Y N 1.145 121.467 120.300 0.036 0.000 2.609 51 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 51 Y C 0.024 175.940 175.900 0.026 0.000 1.129 51 Y CA -1.150 56.951 58.100 0.001 0.000 1.040 51 Y CB 1.278 39.728 38.460 -0.017 0.000 1.310 51 Y HN 0.699 nan 8.280 nan 0.000 0.460 52 E N 1.515 121.770 120.200 0.091 0.000 2.476 52 E HA -0.251 4.099 4.350 0.000 0.000 0.251 52 E C 0.314 176.895 176.600 -0.032 0.000 1.130 52 E CA 0.875 57.278 56.400 0.006 0.000 0.736 52 E CB -1.263 28.402 29.700 -0.058 0.000 1.298 52 E HN 0.899 nan 8.360 nan 0.000 0.400 53 V N -3.482 116.449 119.914 0.028 0.000 0.481 53 V HA -0.477 3.643 4.120 0.000 0.000 0.092 53 V C 1.661 177.786 176.094 0.051 0.000 2.400 53 V CA 2.944 65.286 62.300 0.071 0.000 3.646 53 V CB -1.757 30.097 31.823 0.052 0.000 0.927 53 V HN 0.683 nan 8.190 nan 0.000 0.973 54 T N -3.718 110.811 114.554 -0.042 0.000 3.004 54 T HA 0.265 4.615 4.350 0.000 0.000 0.266 54 T C 0.248 174.861 174.700 -0.145 0.000 0.986 54 T CA 0.695 62.756 62.100 -0.065 0.000 0.902 54 T CB -0.066 68.771 68.868 -0.052 0.000 1.118 54 T HN 0.653 nan 8.240 nan 0.000 0.522 55 N N 1.346 119.862 118.700 -0.307 0.000 2.482 55 N HA 0.328 5.069 4.740 0.000 0.000 0.260 55 N C -0.450 174.822 175.510 -0.396 0.000 1.236 55 N CA -0.573 52.177 53.050 -0.499 0.000 0.938 55 N CB 0.640 38.490 38.487 -1.062 0.000 1.128 55 N HN 0.251 nan 8.380 nan 0.000 0.448 56 R N 2.773 123.164 120.500 -0.181 0.000 2.538 56 R HA 0.399 4.740 4.340 0.000 0.000 0.292 56 R C -2.834 173.567 176.300 0.168 0.000 1.008 56 R CA -1.645 54.478 56.100 0.038 0.000 0.896 56 R CB 1.444 31.762 30.300 0.031 0.000 1.187 56 R HN 0.368 nan 8.270 nan 0.000 0.440 57 P HA -0.008 nan 4.420 nan 0.000 0.267 57 P C -0.599 176.766 177.300 0.108 0.000 1.205 57 P CA -0.024 63.197 63.100 0.202 0.000 0.765 57 P CB 0.988 32.767 31.700 0.132 0.000 0.828 58 S N 2.251 118.003 115.700 0.088 0.000 2.568 58 S HA 0.382 4.852 4.470 0.000 0.000 0.282 58 S C 1.313 175.941 174.600 0.046 0.000 1.338 58 S CA 0.422 58.657 58.200 0.058 0.000 1.045 58 S CB 0.064 63.293 63.200 0.048 0.000 0.873 58 S HN 0.952 nan 8.310 nan 0.000 0.516 59 G N 1.005 109.827 108.800 0.038 0.000 2.238 59 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 59 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 59 G C -0.070 174.844 174.900 0.023 0.000 0.996 59 G CA -0.130 44.987 45.100 0.029 0.000 0.632 59 G HN 1.178 nan 8.290 nan 0.000 0.503 60 V N 2.015 121.945 119.914 0.026 0.000 2.439 60 V HA 0.672 4.792 4.120 0.000 0.000 0.282 60 V C 1.191 177.314 176.094 0.048 0.000 1.039 60 V CA 0.184 62.486 62.300 0.002 0.000 0.913 60 V CB 1.551 33.369 31.823 -0.008 0.000 0.983 60 V HN 0.681 nan 8.190 nan 0.000 0.460 61 S N 2.711 118.459 115.700 0.080 0.000 2.558 61 S HA -0.042 4.428 4.470 0.000 0.000 0.291 61 S C 1.075 175.793 174.600 0.197 0.000 1.306 61 S CA 0.068 58.366 58.200 0.164 0.000 1.056 61 S CB 0.334 63.694 63.200 0.268 0.000 0.836 61 S HN 0.938 nan 8.310 nan 0.000 0.504 62 D N 3.676 124.149 120.400 0.121 0.000 2.363 62 D HA -0.031 4.609 4.640 0.000 0.000 0.226 62 D C 1.452 177.791 176.300 0.066 0.000 1.020 62 D CA 0.499 54.550 54.000 0.084 0.000 0.892 62 D CB -0.145 40.680 40.800 0.040 0.000 0.900 62 D HN 0.566 nan 8.370 nan 0.000 0.531 63 R N -0.797 119.757 120.500 0.089 0.000 2.235 63 R HA 0.095 4.435 4.340 0.000 0.000 0.213 63 R C -0.102 176.071 176.300 -0.212 0.000 1.059 63 R CA 0.257 56.315 56.100 -0.070 0.000 0.997 63 R CB -0.069 30.156 30.300 -0.126 0.000 0.884 63 R HN 0.176 nan 8.270 nan 0.000 0.462 64 F N -0.115 119.793 119.950 -0.071 0.000 2.404 64 F HA 0.264 4.791 4.527 0.000 0.000 0.345 64 F C 0.428 176.152 175.800 -0.127 0.000 1.110 64 F CA -0.217 57.713 58.000 -0.116 0.000 1.130 64 F CB 1.754 40.711 39.000 -0.072 0.000 1.129 64 F HN -0.277 nan 8.300 nan 0.000 0.500 65 S N 1.711 117.365 115.700 -0.077 0.000 2.546 65 S HA 0.790 5.260 4.470 0.000 0.000 0.272 65 S C -0.542 173.942 174.600 -0.192 0.000 1.140 65 S CA -0.572 57.566 58.200 -0.103 0.000 0.920 65 S CB 1.295 64.430 63.200 -0.108 0.000 1.083 65 S HN 0.922 nan 8.310 nan 0.000 0.476 66 G N 1.741 110.462 108.800 -0.132 0.000 2.420 66 G HA2 0.710 4.670 3.960 0.000 0.000 0.331 66 G HA3 0.710 4.670 3.960 0.000 0.000 0.331 66 G C -0.596 174.286 174.900 -0.030 0.000 1.168 66 G CA -0.358 44.667 45.100 -0.125 0.000 0.936 66 G HN 1.244 nan 8.290 nan 0.000 0.479 67 S N 0.412 116.124 115.700 0.020 0.000 2.656 67 S HA 0.782 5.252 4.470 0.000 0.000 0.273 67 S C -1.203 173.451 174.600 0.089 0.000 1.168 67 S CA -1.017 57.204 58.200 0.035 0.000 0.817 67 S CB 2.490 65.686 63.200 -0.006 0.000 1.146 67 S HN 0.597 nan 8.310 nan 0.000 0.475 68 K N 0.007 120.444 120.400 0.063 0.000 2.469 68 K HA 0.661 4.981 4.320 0.000 0.000 0.254 68 K C -1.661 174.965 176.600 0.043 0.000 0.939 68 K CA -0.581 55.749 56.287 0.071 0.000 0.812 68 K CB 2.208 34.748 32.500 0.067 0.000 1.301 68 K HN 0.681 nan 8.250 nan 0.000 0.433 69 S N 1.385 117.111 115.700 0.044 0.000 2.620 69 S HA 0.487 4.957 4.470 0.000 0.000 0.244 69 S C 0.190 174.807 174.600 0.028 0.000 1.192 69 S CA 0.483 58.700 58.200 0.029 0.000 1.148 69 S CB 0.315 63.530 63.200 0.026 0.000 1.106 69 S HN 1.016 nan 8.310 nan 0.000 0.474 70 G N 5.102 113.915 108.800 0.021 0.000 2.574 70 G HA2 -0.319 3.641 3.960 0.000 0.000 0.301 70 G HA3 -0.319 3.641 3.960 0.000 0.000 0.301 70 G C 0.522 175.436 174.900 0.023 0.000 1.166 70 G CA 0.521 45.631 45.100 0.017 0.000 0.971 70 G HN 0.632 nan 8.290 nan 0.000 0.542 71 N N 1.573 120.288 118.700 0.025 0.000 2.280 71 N HA 0.190 4.931 4.740 0.000 0.000 0.192 71 N C 0.220 175.755 175.510 0.042 0.000 1.109 71 N CA 1.048 54.116 53.050 0.030 0.000 0.855 71 N CB 0.573 39.073 38.487 0.023 0.000 0.974 71 N HN 0.523 nan 8.380 nan 0.000 0.482 72 T N 0.561 115.146 114.554 0.051 0.000 2.824 72 T HA 0.676 5.026 4.350 0.000 0.000 0.280 72 T C -0.210 174.552 174.700 0.103 0.000 0.995 72 T CA -0.623 61.520 62.100 0.071 0.000 1.009 72 T CB 2.295 71.203 68.868 0.066 0.000 0.955 72 T HN 0.072 nan 8.240 nan 0.000 0.452 73 A N 2.158 125.072 122.820 0.156 0.000 2.356 73 A HA 0.863 5.183 4.320 0.000 0.000 0.323 73 A C -0.228 177.589 177.584 0.389 0.000 1.119 73 A CA -0.649 51.543 52.037 0.259 0.000 0.790 73 A CB 1.294 20.464 19.000 0.283 0.000 1.273 73 A HN 0.699 nan 8.150 nan 0.000 0.452 74 S N -0.307 115.585 115.700 0.320 0.000 2.570 74 S HA 0.658 5.129 4.470 0.000 0.000 0.286 74 S C -1.414 172.990 174.600 -0.327 0.000 1.099 74 S CA -0.415 57.849 58.200 0.107 0.000 0.913 74 S CB 1.549 64.748 63.200 -0.003 0.000 1.085 74 S HN 0.855 nan 8.310 nan 0.000 0.480 75 L N 2.450 123.206 121.223 -0.779 0.000 2.325 75 L HA 0.665 5.005 4.340 0.000 0.000 0.281 75 L C -0.758 175.773 176.870 -0.565 0.000 1.004 75 L CA 0.278 54.471 54.840 -1.078 0.000 0.823 75 L CB 1.476 42.522 42.059 -1.688 0.000 1.236 75 L HN 0.621 nan 8.230 nan 0.000 0.415 76 T N 6.586 120.884 114.554 -0.427 0.000 2.792 76 T HA 0.591 4.941 4.350 0.000 0.000 0.280 76 T C -0.190 174.279 174.700 -0.385 0.000 0.990 76 T CA -0.096 61.808 62.100 -0.327 0.000 0.960 76 T CB 0.745 69.478 68.868 -0.224 0.000 0.939 76 T HN 0.412 nan 8.240 nan 0.000 0.439 77 I N 2.766 123.077 120.570 -0.432 0.000 2.354 77 I HA 0.321 4.492 4.170 0.000 0.000 0.286 77 I C 0.558 176.432 176.117 -0.405 0.000 1.007 77 I CA -0.623 60.317 61.300 -0.599 0.000 1.167 77 I CB 1.501 39.060 38.000 -0.734 0.000 1.320 77 I HN 0.507 nan 8.210 nan 0.000 0.458 78 S N 4.597 120.082 115.700 -0.357 0.000 2.565 78 S HA 0.463 4.933 4.470 0.000 0.000 0.274 78 S C 0.921 175.405 174.600 -0.193 0.000 1.309 78 S CA 0.226 58.291 58.200 -0.223 0.000 1.043 78 S CB 0.949 64.051 63.200 -0.164 0.000 0.939 78 S HN 1.032 nan 8.310 nan 0.000 0.504 79 G N 4.480 113.201 108.800 -0.132 0.000 2.334 79 G HA2 -0.213 3.747 3.960 0.000 0.000 0.279 79 G HA3 -0.213 3.747 3.960 0.000 0.000 0.279 79 G C 0.068 174.910 174.900 -0.097 0.000 0.918 79 G CA 0.345 45.389 45.100 -0.094 0.000 1.314 79 G HN 0.860 nan 8.290 nan 0.000 0.463 80 L N -0.199 120.960 121.223 -0.106 0.000 2.605 80 L HA 0.001 4.341 4.340 0.000 0.000 0.296 80 L C 1.174 178.024 176.870 -0.033 0.000 1.255 80 L CA 0.932 55.722 54.840 -0.084 0.000 0.879 80 L CB 0.248 42.269 42.059 -0.063 0.000 1.124 80 L HN 0.575 nan 8.230 nan 0.000 0.507 81 Q N 1.825 121.625 119.800 -0.001 0.000 2.433 81 Q HA 0.417 4.757 4.340 0.000 0.000 0.279 81 Q C 0.584 176.608 176.000 0.039 0.000 1.105 81 Q CA -0.426 55.389 55.803 0.021 0.000 0.815 81 Q CB 1.812 30.575 28.738 0.041 0.000 1.403 81 Q HN 0.721 nan 8.270 nan 0.000 0.435 82 A N 1.069 123.900 122.820 0.019 0.000 1.908 82 A HA -0.240 4.081 4.320 0.000 0.000 0.218 82 A C 1.550 179.161 177.584 0.046 0.000 1.181 82 A CA 1.908 53.952 52.037 0.012 0.000 0.627 82 A CB -0.366 18.611 19.000 -0.039 0.000 0.818 82 A HN 0.780 nan 8.150 nan 0.000 0.445 83 E N 0.688 120.922 120.200 0.056 0.000 2.331 83 E HA -0.124 4.226 4.350 0.000 0.000 0.199 83 E C 0.941 177.646 176.600 0.176 0.000 1.008 83 E CA 1.077 57.529 56.400 0.087 0.000 0.843 83 E CB -0.211 29.536 29.700 0.078 0.000 0.761 83 E HN 0.592 nan 8.360 nan 0.000 0.507 84 D N 0.716 121.241 120.400 0.208 0.000 2.363 84 D HA -0.053 4.587 4.640 0.000 0.000 0.220 84 D C -0.150 176.361 176.300 0.352 0.000 0.994 84 D CA 0.260 54.466 54.000 0.343 0.000 0.890 84 D CB -0.067 40.910 40.800 0.294 0.000 0.906 84 D HN 0.329 nan 8.370 nan 0.000 0.530 85 E N 0.812 121.156 120.200 0.239 0.000 2.415 85 E HA 0.312 4.662 4.350 0.000 0.000 0.260 85 E C -0.006 176.726 176.600 0.219 0.000 1.016 85 E CA 0.095 56.626 56.400 0.218 0.000 0.924 85 E CB 0.803 30.593 29.700 0.150 0.000 0.961 85 E HN 0.117 nan 8.360 nan 0.000 0.459 86 A N 3.818 126.721 122.820 0.137 0.000 2.428 86 A HA 0.342 4.662 4.320 0.000 0.000 0.304 86 A C -1.681 175.797 177.584 -0.176 0.000 1.085 86 A CA -0.948 51.014 52.037 -0.126 0.000 0.605 86 A CB 1.115 19.812 19.000 -0.505 0.000 1.393 86 A HN 0.472 nan 8.150 nan 0.000 0.541 87 D N 0.036 120.268 120.400 -0.280 0.000 2.192 87 D HA 0.642 5.282 4.640 0.000 0.000 0.246 87 D C -1.558 174.605 176.300 -0.228 0.000 1.042 87 D CA 0.642 54.578 54.000 -0.107 0.000 0.847 87 D CB 0.961 41.830 40.800 0.115 0.000 1.186 87 D HN 0.347 nan 8.370 nan 0.000 0.461 88 Y N 1.217 121.578 120.300 0.102 0.000 2.376 88 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 88 Y C -0.605 175.420 175.900 0.207 0.000 0.965 88 Y CA -0.849 57.418 58.100 0.279 0.000 1.078 88 Y CB 1.274 39.916 38.460 0.302 0.000 1.193 88 Y HN 0.258 nan 8.280 nan 0.000 0.452 89 Y N 1.529 122.152 120.300 0.539 0.000 2.499 89 Y HA 0.624 5.175 4.550 0.000 0.000 0.347 89 Y C 0.058 176.136 175.900 0.298 0.000 0.987 89 Y CA -1.483 56.851 58.100 0.390 0.000 1.044 89 Y CB 1.551 40.186 38.460 0.293 0.000 1.245 89 Y HN 0.748 nan 8.280 nan 0.000 0.461 90 c N 0.054 118.660 118.600 0.010 0.000 2.595 90 c HA 1.001 5.572 4.570 0.000 0.000 0.338 90 c C -0.180 173.780 174.090 -0.217 0.000 1.219 90 c CA -0.799 55.138 56.329 -0.652 0.000 1.811 90 c CB 0.978 42.642 42.510 -1.410 0.000 2.313 90 c HN 0.971 nan 8.230 nan 0.000 0.499 91 S N 0.216 115.683 115.700 -0.388 0.000 2.588 91 S HA 0.832 5.302 4.470 0.000 0.000 0.269 91 S C -0.995 173.372 174.600 -0.390 0.000 1.157 91 S CA -0.093 57.781 58.200 -0.543 0.000 0.824 91 S CB 1.313 63.879 63.200 -1.058 0.000 1.126 91 S HN 2.258 nan 8.310 nan 0.000 0.464 92 S N 0.095 115.587 115.700 -0.347 0.000 2.537 92 S HA 0.556 5.026 4.470 0.000 0.000 0.271 92 S C -1.339 173.178 174.600 -0.139 0.000 1.148 92 S CA -0.727 57.375 58.200 -0.162 0.000 0.868 92 S CB 0.929 64.082 63.200 -0.079 0.000 1.115 92 S HN 1.012 nan 8.310 nan 0.000 0.461 93 Y N 2.870 123.046 120.300 -0.205 0.000 2.459 93 Y HA 0.480 5.030 4.550 0.000 0.000 0.349 93 Y C 0.138 175.863 175.900 -0.292 0.000 1.266 93 Y CA 1.303 59.209 58.100 -0.323 0.000 1.483 93 Y CB 0.534 38.672 38.460 -0.536 0.000 1.362 93 Y HN 0.992 nan 8.280 nan 0.000 0.628 94 A N 2.378 124.678 122.820 -0.867 0.000 2.589 94 A HA 0.573 4.893 4.320 0.000 0.000 0.296 94 A C -0.981 176.403 177.584 -0.333 0.000 1.062 94 A CA -0.698 51.138 52.037 -0.334 0.000 0.686 94 A CB 0.693 19.575 19.000 -0.198 0.000 1.282 94 A HN 0.661 nan 8.150 nan 0.000 0.404 95 S N 0.138 115.883 115.700 0.075 0.000 2.585 95 S HA 0.706 5.176 4.470 0.000 0.000 0.273 95 S C 0.741 175.331 174.600 -0.017 0.000 1.339 95 S CA 0.670 58.930 58.200 0.100 0.000 1.028 95 S CB 0.918 64.222 63.200 0.173 0.000 0.906 95 S HN 2.477 nan 8.310 nan 0.000 0.528 96 G N 0.825 109.617 108.800 -0.013 0.000 2.409 96 G HA2 -0.116 3.844 3.960 0.000 0.000 0.421 96 G HA3 -0.116 3.844 3.960 0.000 0.000 0.421 96 G C 0.590 175.458 174.900 -0.054 0.000 1.259 96 G CA -0.023 45.060 45.100 -0.029 0.000 1.011 96 G HN 0.644 nan 8.290 nan 0.000 0.497 97 S N -1.227 114.445 115.700 -0.045 0.000 2.371 97 S HA 0.080 4.550 4.470 0.000 0.000 0.224 97 S C 1.441 175.997 174.600 -0.074 0.000 1.029 97 S CA 2.240 60.413 58.200 -0.046 0.000 0.978 97 S CB -0.329 62.853 63.200 -0.029 0.000 0.833 97 S HN 1.075 nan 8.310 nan 0.000 0.466 98 T N 3.664 118.165 114.554 -0.088 0.000 2.727 98 T HA 0.273 4.623 4.350 0.000 0.000 0.295 98 T C -1.901 172.671 174.700 -0.213 0.000 0.915 98 T CA -1.025 61.010 62.100 -0.107 0.000 1.066 98 T CB 1.373 70.199 68.868 -0.070 0.000 0.891 98 T HN 0.249 nan 8.240 nan 0.000 0.516 99 P HA -0.036 nan 4.420 nan 0.000 0.219 99 P C 0.430 177.411 177.300 -0.532 0.000 1.146 99 P CA 0.864 63.683 63.100 -0.468 0.000 0.808 99 P CB 0.384 31.957 31.700 -0.211 0.000 0.779 100 R N -0.074 120.267 120.500 -0.265 0.000 2.626 100 R HA 0.535 4.875 4.340 0.000 0.000 0.274 100 R C -1.216 174.985 176.300 -0.164 0.000 1.031 100 R CA -0.886 55.065 56.100 -0.248 0.000 0.898 100 R CB 1.226 31.411 30.300 -0.193 0.000 1.222 100 R HN -0.055 nan 8.270 nan 0.000 0.455 101 I N -0.341 120.078 120.570 -0.251 0.000 2.892 101 I HA 0.665 4.835 4.170 0.000 0.000 0.306 101 I C -1.426 174.528 176.117 -0.272 0.000 1.078 101 I CA -1.015 60.234 61.300 -0.085 0.000 1.032 101 I CB 2.168 40.141 38.000 -0.045 0.000 1.229 101 I HN 0.439 nan 8.210 nan 0.000 0.435 102 F N 0.909 120.838 119.950 -0.036 0.000 2.593 102 F HA 0.748 5.275 4.527 0.000 0.000 0.320 102 F C 0.925 176.737 175.800 0.022 0.000 1.060 102 F CA -0.786 57.208 58.000 -0.010 0.000 0.940 102 F CB 2.052 41.033 39.000 -0.033 0.000 1.268 102 F HN 0.680 nan 8.300 nan 0.000 0.475 103 G N -0.163 108.774 108.800 0.229 0.000 2.599 103 G HA2 0.394 4.354 3.960 0.000 0.000 0.264 103 G HA3 0.394 4.354 3.960 0.000 0.000 0.264 103 G C 0.861 175.901 174.900 0.234 0.000 1.200 103 G CA -0.266 44.926 45.100 0.154 0.000 0.896 103 G HN 0.938 nan 8.290 nan 0.000 0.536 104 G N -1.350 107.531 108.800 0.135 0.000 2.848 104 G HA2 0.475 4.435 3.960 0.000 0.000 0.208 104 G HA3 0.475 4.435 3.960 0.000 0.000 0.208 104 G C 0.990 175.880 174.900 -0.016 0.000 1.152 104 G CA 0.926 46.100 45.100 0.123 0.000 0.789 104 G HN 1.941 nan 8.290 nan 0.000 0.531 105 G N -1.512 107.167 108.800 -0.202 0.000 2.705 105 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 105 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 105 G C -0.518 174.207 174.900 -0.292 0.000 1.285 105 G CA -0.376 44.273 45.100 -0.751 0.000 0.800 105 G HN 0.666 nan 8.290 nan 0.000 0.611 106 T N 1.051 115.504 114.554 -0.169 0.000 2.848 106 T HA 0.614 4.964 4.350 0.000 0.000 0.285 106 T C 0.350 175.086 174.700 0.059 0.000 0.995 106 T CA -0.671 61.437 62.100 0.013 0.000 0.970 106 T CB 1.779 70.721 68.868 0.122 0.000 0.976 106 T HN 0.781 nan 8.240 nan 0.000 0.441 107 R N 2.867 123.403 120.500 0.061 0.000 2.202 107 R HA 0.508 4.848 4.340 0.000 0.000 0.334 107 R C -0.822 175.560 176.300 0.136 0.000 1.036 107 R CA -0.763 55.393 56.100 0.092 0.000 0.878 107 R CB 0.218 30.561 30.300 0.071 0.000 1.067 107 R HN 0.417 nan 8.270 nan 0.000 0.457 108 L N 4.251 125.596 121.223 0.204 0.000 2.276 108 L HA 0.419 4.760 4.340 0.000 0.000 0.286 108 L C -1.031 175.938 176.870 0.164 0.000 1.061 108 L CA 0.477 55.440 54.840 0.205 0.000 0.807 108 L CB 1.810 44.066 42.059 0.328 0.000 1.177 108 L HN 0.659 nan 8.230 nan 0.000 0.429 109 T N 4.496 119.126 114.554 0.126 0.000 2.829 109 T HA 0.566 4.916 4.350 0.000 0.000 0.280 109 T C -0.706 174.058 174.700 0.106 0.000 0.999 109 T CA -0.451 61.723 62.100 0.123 0.000 0.983 109 T CB 1.662 70.598 68.868 0.114 0.000 0.968 109 T HN 0.342 nan 8.240 nan 0.000 0.446 110 V N 4.880 124.861 119.914 0.111 0.000 2.328 110 V HA 0.374 4.494 4.120 0.000 0.000 0.278 110 V C 0.281 176.436 176.094 0.100 0.000 1.021 110 V CA -0.714 61.636 62.300 0.084 0.000 0.838 110 V CB 0.637 32.499 31.823 0.064 0.000 0.999 110 V HN 0.724 nan 8.190 nan 0.000 0.447 111 L N 3.499 124.774 121.223 0.086 0.000 2.482 111 L HA 0.577 4.917 4.340 0.000 0.000 0.242 111 L C 1.683 178.604 176.870 0.084 0.000 1.210 111 L CA 0.536 55.437 54.840 0.101 0.000 0.819 111 L CB 0.058 42.161 42.059 0.074 0.000 1.203 111 L HN 0.816 nan 8.230 nan 0.000 0.495 112 G N -0.753 108.104 108.800 0.096 0.000 2.189 112 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 112 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 112 G C 0.328 175.265 174.900 0.060 0.000 0.975 112 G CA 0.060 45.203 45.100 0.072 0.000 0.644 112 G HN 0.627 nan 8.290 nan 0.000 0.537 113 Q N 1.411 121.245 119.800 0.057 0.000 2.349 113 Q HA 0.313 4.653 4.340 0.000 0.000 0.287 113 Q C -1.753 174.242 176.000 -0.009 0.000 1.044 113 Q CA -0.632 55.119 55.803 -0.086 0.000 0.918 113 Q CB 0.443 28.933 28.738 -0.415 0.000 1.242 113 Q HN 0.377 nan 8.270 nan 0.000 0.405 114 P HA -0.051 nan 4.420 nan 0.000 0.267 114 P C -0.733 176.644 177.300 0.128 0.000 1.205 114 P CA 0.207 63.329 63.100 0.036 0.000 0.765 114 P CB 0.600 32.301 31.700 0.001 0.000 0.828 115 K N 2.119 122.635 120.400 0.193 0.000 2.436 115 K HA 0.357 4.677 4.320 0.000 0.000 0.275 115 K C -0.304 176.432 176.600 0.226 0.000 0.999 115 K CA -0.108 56.346 56.287 0.277 0.000 0.980 115 K CB 0.185 32.813 32.500 0.213 0.000 0.919 115 K HN 0.617 nan 8.250 nan 0.000 0.484 116 A N 2.424 125.411 122.820 0.279 0.000 2.414 116 A HA 0.676 4.996 4.320 0.000 0.000 0.306 116 A C -1.282 176.333 177.584 0.051 0.000 1.054 116 A CA -0.763 51.367 52.037 0.155 0.000 0.724 116 A CB 1.718 20.801 19.000 0.138 0.000 1.267 116 A HN 0.760 nan 8.150 nan 0.000 0.418 117 A N 3.128 125.953 122.820 0.008 0.000 2.301 117 A HA 0.760 5.080 4.320 0.000 0.000 0.298 117 A C -2.412 175.120 177.584 -0.088 0.000 1.185 117 A CA -1.603 50.387 52.037 -0.079 0.000 0.830 117 A CB -0.037 18.963 19.000 0.000 0.000 1.112 117 A HN 0.595 nan 8.150 nan 0.000 0.508 118 P HA 0.161 nan 4.420 nan 0.000 0.276 118 P C -0.270 177.009 177.300 -0.034 0.000 1.230 118 P CA -0.005 63.062 63.100 -0.055 0.000 0.776 118 P CB 1.195 32.727 31.700 -0.280 0.000 0.888 119 S N 2.099 117.813 115.700 0.023 0.000 2.438 119 S HA 0.362 4.832 4.470 0.000 0.000 0.293 119 S C -0.015 174.583 174.600 -0.002 0.000 1.141 119 S CA -0.695 57.509 58.200 0.006 0.000 1.080 119 S CB 0.325 63.539 63.200 0.024 0.000 0.978 119 S HN 0.220 nan 8.310 nan 0.000 0.479 120 V N 4.139 124.030 119.914 -0.037 0.000 2.407 120 V HA 0.460 4.580 4.120 0.000 0.000 0.278 120 V C 0.154 176.221 176.094 -0.044 0.000 1.037 120 V CA -0.413 61.855 62.300 -0.052 0.000 0.900 120 V CB 1.324 33.087 31.823 -0.100 0.000 0.983 120 V HN 1.019 nan 8.190 nan 0.000 0.459 121 T N 6.604 121.151 114.554 -0.012 0.000 2.833 121 T HA 0.477 4.828 4.350 0.000 0.000 0.297 121 T C -0.496 174.172 174.700 -0.054 0.000 1.015 121 T CA -0.243 61.816 62.100 -0.068 0.000 0.963 121 T CB 1.041 69.897 68.868 -0.020 0.000 0.955 121 T HN 0.453 nan 8.240 nan 0.000 0.449 122 L N 4.455 125.595 121.223 -0.140 0.000 2.264 122 L HA 0.613 4.953 4.340 0.000 0.000 0.289 122 L C -1.246 175.553 176.870 -0.118 0.000 1.044 122 L CA -0.779 54.045 54.840 -0.026 0.000 0.807 122 L CB 0.390 42.443 42.059 -0.009 0.000 1.192 122 L HN 0.566 nan 8.230 nan 0.000 0.425 123 F N 6.088 126.072 119.950 0.057 0.000 2.443 123 F HA 0.532 5.059 4.527 0.000 0.000 0.335 123 F C -1.795 173.996 175.800 -0.016 0.000 1.104 123 F CA -1.920 56.101 58.000 0.034 0.000 1.013 123 F CB 1.320 40.337 39.000 0.029 0.000 1.136 123 F HN 0.376 nan 8.300 nan 0.000 0.470 124 P HA 0.209 nan 4.420 nan 0.000 0.278 124 P C -2.706 174.478 177.300 -0.193 0.000 1.258 124 P CA -1.762 61.268 63.100 -0.117 0.000 0.811 124 P CB 0.385 32.150 31.700 0.109 0.000 1.063 125 P HA -0.047 nan 4.420 nan 0.000 0.267 125 P C 0.240 177.454 177.300 -0.143 0.000 1.201 125 P CA 0.328 63.218 63.100 -0.349 0.000 0.775 125 P CB 0.245 31.617 31.700 -0.546 0.000 0.854 126 S N 1.338 116.979 115.700 -0.097 0.000 2.549 126 S HA 0.087 4.557 4.470 0.000 0.000 0.279 126 S C 1.586 176.173 174.600 -0.022 0.000 1.321 126 S CA -0.301 57.875 58.200 -0.041 0.000 1.054 126 S CB -0.130 63.038 63.200 -0.053 0.000 0.899 126 S HN 0.386 nan 8.310 nan 0.000 0.497 127 S N 3.289 118.995 115.700 0.010 0.000 2.353 127 S HA -0.163 4.307 4.470 0.000 0.000 0.222 127 S C 1.794 176.399 174.600 0.010 0.000 1.035 127 S CA 1.622 59.837 58.200 0.025 0.000 1.025 127 S CB -0.564 62.657 63.200 0.036 0.000 0.902 127 S HN 0.929 nan 8.310 nan 0.000 0.440 128 E N 0.911 121.111 120.200 -0.001 0.000 2.085 128 E HA -0.260 4.090 4.350 0.000 0.000 0.194 128 E C 2.068 178.657 176.600 -0.018 0.000 0.994 128 E CA 1.418 57.812 56.400 -0.009 0.000 0.801 128 E CB -0.135 29.556 29.700 -0.016 0.000 0.743 128 E HN 0.628 nan 8.360 nan 0.000 0.453 129 E N 0.295 120.475 120.200 -0.032 0.000 2.017 129 E HA -0.189 4.161 4.350 0.000 0.000 0.193 129 E C 2.353 178.933 176.600 -0.034 0.000 0.997 129 E CA 1.291 57.662 56.400 -0.048 0.000 0.804 129 E CB -0.131 29.523 29.700 -0.077 0.000 0.757 129 E HN 0.313 nan 8.360 nan 0.000 0.448 130 L N 0.625 121.834 121.223 -0.024 0.000 2.127 130 L HA -0.236 4.104 4.340 0.000 0.000 0.211 130 L C 2.806 179.689 176.870 0.022 0.000 1.089 130 L CA 1.357 56.203 54.840 0.009 0.000 0.757 130 L CB -0.425 41.663 42.059 0.048 0.000 0.899 130 L HN 0.340 nan 8.230 nan 0.000 0.434 131 Q N -0.092 119.717 119.800 0.016 0.000 2.291 131 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 131 Q C 1.720 177.725 176.000 0.007 0.000 0.970 131 Q CA 1.123 56.935 55.803 0.016 0.000 0.876 131 Q CB 0.112 28.858 28.738 0.014 0.000 0.935 131 Q HN 0.518 nan 8.270 nan 0.000 0.455 132 A N 0.156 122.973 122.820 -0.003 0.000 2.379 132 A HA 0.124 4.444 4.320 0.000 0.000 0.236 132 A C 0.528 178.106 177.584 -0.009 0.000 1.272 132 A CA 0.471 52.502 52.037 -0.010 0.000 0.886 132 A CB -0.079 18.909 19.000 -0.020 0.000 0.962 132 A HN 0.617 nan 8.150 nan 0.000 0.504 133 N N -1.786 116.914 118.700 0.000 0.000 2.965 133 N HA -0.153 4.587 4.740 0.000 0.000 0.232 133 N C -0.459 175.047 175.510 -0.006 0.000 0.913 133 N CA 1.665 54.718 53.050 0.005 0.000 0.981 133 N CB -1.239 37.250 38.487 0.003 0.000 1.077 133 N HN 0.384 nan 8.380 nan 0.000 0.589 134 K N 0.198 120.584 120.400 -0.024 0.000 2.166 134 K HA 0.897 5.217 4.320 0.000 0.000 0.245 134 K C -0.759 175.801 176.600 -0.066 0.000 0.967 134 K CA 0.003 56.262 56.287 -0.047 0.000 0.863 134 K CB 1.848 34.311 32.500 -0.062 0.000 1.107 134 K HN 0.285 nan 8.250 nan 0.000 0.436 135 A N 1.073 123.833 122.820 -0.099 0.000 2.437 135 A HA 0.629 4.949 4.320 0.000 0.000 0.293 135 A C -1.293 176.164 177.584 -0.213 0.000 1.038 135 A CA -0.623 51.316 52.037 -0.162 0.000 0.708 135 A CB 1.123 20.040 19.000 -0.138 0.000 1.251 135 A HN 0.511 nan 8.150 nan 0.000 0.409 136 T N 3.317 117.726 114.554 -0.242 0.000 2.937 136 T HA 0.503 4.853 4.350 0.000 0.000 0.297 136 T C -0.468 174.098 174.700 -0.225 0.000 0.991 136 T CA -0.313 61.652 62.100 -0.225 0.000 0.990 136 T CB 0.778 69.547 68.868 -0.165 0.000 0.991 136 T HN 0.511 nan 8.240 nan 0.000 0.440 137 L N 2.911 123.981 121.223 -0.256 0.000 2.312 137 L HA 0.660 5.000 4.340 0.000 0.000 0.281 137 L C -0.356 176.574 176.870 0.100 0.000 1.070 137 L CA -1.012 53.747 54.840 -0.136 0.000 0.805 137 L CB 1.194 43.152 42.059 -0.169 0.000 1.174 137 L HN 0.337 nan 8.230 nan 0.000 0.434 138 V N 2.215 122.274 119.914 0.242 0.000 2.378 138 V HA 0.176 4.296 4.120 0.000 0.000 0.288 138 V C -0.324 175.982 176.094 0.353 0.000 1.016 138 V CA -0.558 61.922 62.300 0.301 0.000 0.840 138 V CB 1.757 33.695 31.823 0.193 0.000 0.994 138 V HN 0.872 nan 8.190 nan 0.000 0.431 139 c N 7.572 126.325 118.600 0.255 0.000 2.176 139 c HA 0.613 5.183 4.570 0.000 0.000 0.329 139 c C -0.070 174.040 174.090 0.033 0.000 1.113 139 c CA -0.650 55.748 56.329 0.116 0.000 1.562 139 c CB -0.640 41.824 42.510 -0.077 0.000 2.040 139 c HN 0.802 nan 8.230 nan 0.000 0.460 140 L N 7.743 129.047 121.223 0.136 0.000 2.290 140 L HA 0.598 4.938 4.340 0.000 0.000 0.284 140 L C -0.388 176.523 176.870 0.068 0.000 1.078 140 L CA 0.450 55.359 54.840 0.114 0.000 0.815 140 L CB 0.466 42.670 42.059 0.242 0.000 1.162 140 L HN 0.584 nan 8.230 nan 0.000 0.435 141 I N 5.334 125.936 120.570 0.053 0.000 2.382 141 I HA 0.463 4.634 4.170 0.000 0.000 0.285 141 I C -0.254 176.014 176.117 0.253 0.000 1.007 141 I CA -0.226 61.096 61.300 0.036 0.000 1.142 141 I CB 1.319 39.235 38.000 -0.140 0.000 1.289 141 I HN 0.743 nan 8.210 nan 0.000 0.453 142 S N 2.594 118.450 115.700 0.259 0.000 2.627 142 S HA 0.560 5.030 4.470 0.000 0.000 0.283 142 S C -0.678 174.107 174.600 0.308 0.000 1.127 142 S CA -0.781 57.606 58.200 0.312 0.000 0.863 142 S CB 2.027 65.324 63.200 0.161 0.000 1.121 142 S HN 0.646 nan 8.310 nan 0.000 0.479 143 D N 0.150 120.654 120.400 0.174 0.000 2.716 143 D HA -0.116 4.524 4.640 0.000 0.000 0.239 143 D C -0.445 175.947 176.300 0.154 0.000 1.125 143 D CA 1.547 55.601 54.000 0.090 0.000 0.681 143 D CB -2.013 38.827 40.800 0.067 0.000 1.070 143 D HN 0.599 nan 8.370 nan 0.000 0.432 144 F N -1.804 118.173 119.950 0.044 0.000 2.598 144 F HA 0.809 5.336 4.527 0.000 0.000 0.327 144 F C -0.638 175.312 175.800 0.249 0.000 1.057 144 F CA -1.461 56.512 58.000 -0.045 0.000 0.957 144 F CB 1.728 40.550 39.000 -0.297 0.000 1.278 144 F HN -0.097 nan 8.300 nan 0.000 0.484 145 Y N 1.079 121.548 120.300 0.283 0.000 2.409 145 Y HA 0.437 4.987 4.550 0.000 0.000 0.321 145 Y C -3.047 173.100 175.900 0.412 0.000 1.209 145 Y CA -2.102 56.191 58.100 0.322 0.000 1.086 145 Y CB 2.237 40.806 38.460 0.183 0.000 1.320 145 Y HN 0.420 nan 8.280 nan 0.000 0.440 146 P HA 0.184 nan 4.420 nan 0.000 0.271 146 P C 0.014 177.137 177.300 -0.295 0.000 1.244 146 P CA 0.151 62.833 63.100 -0.698 0.000 0.793 146 P CB 0.724 32.135 31.700 -0.481 0.000 0.984 147 G N -0.001 108.297 108.800 -0.836 0.000 3.353 147 G HA2 0.398 4.358 3.960 0.000 0.000 0.247 147 G HA3 0.398 4.358 3.960 0.000 0.000 0.247 147 G C -0.126 174.585 174.900 -0.315 0.000 1.025 147 G CA 0.079 44.553 45.100 -1.044 0.000 1.863 147 G HN 0.613 nan 8.290 nan 0.000 0.635 148 A N -0.183 122.615 122.820 -0.036 0.000 2.371 148 A HA 0.854 5.174 4.320 0.000 0.000 0.311 148 A C -1.044 176.532 177.584 -0.014 0.000 1.068 148 A CA -0.778 51.226 52.037 -0.054 0.000 0.744 148 A CB 2.548 21.471 19.000 -0.128 0.000 1.239 148 A HN 1.062 nan 8.150 nan 0.000 0.435 149 V N 1.433 121.313 119.914 -0.057 0.000 3.177 149 V HA 0.780 4.900 4.120 0.000 0.000 0.287 149 V C -0.885 175.150 176.094 -0.098 0.000 1.465 149 V CA 0.257 62.488 62.300 -0.115 0.000 1.020 149 V CB 2.605 34.264 31.823 -0.272 0.000 1.152 149 V HN 1.669 nan 8.190 nan 0.000 0.448 150 T N 1.976 116.470 114.554 -0.100 0.000 2.876 150 T HA 0.866 5.216 4.350 0.000 0.000 0.289 150 T C -0.867 173.779 174.700 -0.091 0.000 1.014 150 T CA -0.643 61.413 62.100 -0.072 0.000 0.986 150 T CB 1.609 70.445 68.868 -0.054 0.000 1.021 150 T HN 0.838 nan 8.240 nan 0.000 0.458 151 V N 1.080 120.953 119.914 -0.068 0.000 2.881 151 V HA 0.966 5.086 4.120 0.000 0.000 0.316 151 V C 0.081 176.138 176.094 -0.062 0.000 1.070 151 V CA -1.014 61.221 62.300 -0.107 0.000 0.976 151 V CB 1.606 33.376 31.823 -0.089 0.000 1.038 151 V HN 1.414 nan 8.190 nan 0.000 0.446 152 A N 1.607 124.333 122.820 -0.157 0.000 2.517 152 A HA 0.768 5.088 4.320 0.000 0.000 0.297 152 A C -1.903 175.583 177.584 -0.162 0.000 1.050 152 A CA -0.543 51.466 52.037 -0.046 0.000 0.694 152 A CB 0.979 19.960 19.000 -0.032 0.000 1.277 152 A HN 0.709 nan 8.150 nan 0.000 0.400 153 W N 1.108 122.419 121.300 0.018 0.000 2.576 153 W HA 0.760 5.420 4.660 0.000 0.000 0.360 153 W C 0.262 176.824 176.519 0.072 0.000 1.109 153 W CA -0.311 57.060 57.345 0.044 0.000 1.237 153 W CB 1.708 31.189 29.460 0.035 0.000 1.369 153 W HN 0.607 nan 8.180 nan 0.000 0.609 154 K N 1.023 121.644 120.400 0.369 0.000 2.523 154 K HA 0.732 5.052 4.320 0.000 0.000 0.257 154 K C -1.366 175.449 176.600 0.358 0.000 0.932 154 K CA -1.002 55.447 56.287 0.270 0.000 0.812 154 K CB 2.268 34.859 32.500 0.153 0.000 1.326 154 K HN 0.451 nan 8.250 nan 0.000 0.433 155 A N 2.300 125.276 122.820 0.260 0.000 2.304 155 A HA 0.366 4.686 4.320 0.000 0.000 0.314 155 A C -0.505 177.127 177.584 0.080 0.000 1.187 155 A CA -0.373 51.736 52.037 0.119 0.000 0.810 155 A CB 0.406 19.490 19.000 0.140 0.000 1.183 155 A HN 0.888 nan 8.150 nan 0.000 0.487 156 D N 1.894 122.278 120.400 -0.026 0.000 2.706 156 D HA -0.220 4.420 4.640 0.000 0.000 0.230 156 D C 0.821 177.136 176.300 0.025 0.000 1.184 156 D CA 1.983 55.978 54.000 -0.009 0.000 0.628 156 D CB -0.745 40.038 40.800 -0.028 0.000 1.019 156 D HN 1.210 nan 8.370 nan 0.000 0.415 157 S N -2.435 113.293 115.700 0.045 0.000 2.765 157 S HA -0.263 4.207 4.470 0.000 0.000 0.266 157 S C 0.268 174.905 174.600 0.061 0.000 1.302 157 S CA 1.515 59.743 58.200 0.046 0.000 1.274 157 S CB -1.261 61.953 63.200 0.023 0.000 1.559 157 S HN 0.920 nan 8.310 nan 0.000 0.658 158 S N 1.166 116.917 115.700 0.085 0.000 2.475 158 S HA 0.768 5.238 4.470 0.000 0.000 0.298 158 S C -2.771 171.901 174.600 0.120 0.000 1.119 158 S CA -1.515 56.739 58.200 0.091 0.000 1.085 158 S CB 1.581 64.837 63.200 0.092 0.000 1.028 158 S HN 0.201 nan 8.310 nan 0.000 0.489 159 P HA 0.206 nan 4.420 nan 0.000 0.265 159 P C -0.911 176.470 177.300 0.134 0.000 1.193 159 P CA -0.242 62.930 63.100 0.120 0.000 0.765 159 P CB 0.678 32.430 31.700 0.087 0.000 0.823 160 V N 4.478 124.493 119.914 0.168 0.000 2.525 160 V HA 0.288 4.408 4.120 0.000 0.000 0.299 160 V C 0.343 176.503 176.094 0.110 0.000 1.034 160 V CA -0.252 62.129 62.300 0.135 0.000 0.863 160 V CB 1.443 33.358 31.823 0.154 0.000 0.999 160 V HN 0.448 nan 8.190 nan 0.000 0.423 161 K N 4.590 125.028 120.400 0.062 0.000 2.370 161 K HA 0.489 4.809 4.320 0.000 0.000 0.194 161 K C 0.770 177.366 176.600 -0.007 0.000 1.070 161 K CA 0.586 56.899 56.287 0.044 0.000 0.998 161 K CB 1.053 33.581 32.500 0.047 0.000 0.911 161 K HN 0.745 nan 8.250 nan 0.000 0.533 162 A N 0.798 123.606 122.820 -0.020 0.000 2.388 162 A HA 0.480 4.800 4.320 0.000 0.000 0.257 162 A C 1.034 178.557 177.584 -0.101 0.000 1.095 162 A CA 0.628 52.639 52.037 -0.043 0.000 0.791 162 A CB -0.159 18.826 19.000 -0.024 0.000 1.029 162 A HN 0.475 nan 8.150 nan 0.000 0.489 163 G N 0.627 109.365 108.800 -0.104 0.000 2.159 163 G HA2 -0.153 3.807 3.960 0.000 0.000 0.256 163 G HA3 -0.153 3.807 3.960 0.000 0.000 0.256 163 G C 0.115 174.888 174.900 -0.211 0.000 0.977 163 G CA 0.174 45.184 45.100 -0.151 0.000 0.652 163 G HN 1.379 nan 8.290 nan 0.000 0.531 164 V N 0.754 120.558 119.914 -0.183 0.000 2.432 164 V HA 0.620 4.740 4.120 0.000 0.000 0.275 164 V C 0.323 176.387 176.094 -0.050 0.000 1.043 164 V CA -0.252 61.931 62.300 -0.195 0.000 0.925 164 V CB 1.779 33.523 31.823 -0.132 0.000 0.985 164 V HN 0.393 nan 8.190 nan 0.000 0.466 165 E N 2.887 123.092 120.200 0.008 0.000 2.241 165 E HA 0.492 4.843 4.350 0.000 0.000 0.263 165 E C -1.279 175.398 176.600 0.128 0.000 0.882 165 E CA -0.462 55.990 56.400 0.088 0.000 0.769 165 E CB 1.738 31.514 29.700 0.126 0.000 1.185 165 E HN 0.674 nan 8.360 nan 0.000 0.415 166 T N 3.285 117.897 114.554 0.096 0.000 2.786 166 T HA 0.272 4.622 4.350 0.000 0.000 0.283 166 T C -0.037 174.707 174.700 0.073 0.000 0.992 166 T CA -0.687 61.455 62.100 0.069 0.000 0.954 166 T CB 1.286 70.194 68.868 0.067 0.000 0.934 166 T HN 0.570 nan 8.240 nan 0.000 0.440 167 T N 1.049 115.648 114.554 0.075 0.000 2.828 167 T HA 0.385 4.735 4.350 0.000 0.000 0.290 167 T C 0.381 175.130 174.700 0.083 0.000 1.019 167 T CA -0.643 61.515 62.100 0.096 0.000 1.031 167 T CB 0.458 69.403 68.868 0.127 0.000 1.001 167 T HN 0.381 nan 8.240 nan 0.000 0.531 168 T N 3.765 118.370 114.554 0.086 0.000 2.856 168 T HA 0.404 4.754 4.350 0.000 0.000 0.292 168 T C -2.195 172.580 174.700 0.124 0.000 0.980 168 T CA -0.677 61.474 62.100 0.086 0.000 1.091 168 T CB 0.516 69.426 68.868 0.069 0.000 0.936 168 T HN 0.537 nan 8.240 nan 0.000 0.503 169 P HA 0.168 nan 4.420 nan 0.000 0.265 169 P C -0.834 176.633 177.300 0.277 0.000 1.187 169 P CA -0.167 63.080 63.100 0.246 0.000 0.766 169 P CB 0.401 32.224 31.700 0.206 0.000 0.820 170 S N 0.876 116.762 115.700 0.309 0.000 2.540 170 S HA 0.468 4.938 4.470 0.000 0.000 0.275 170 S C -0.651 173.970 174.600 0.034 0.000 1.123 170 S CA -1.188 57.136 58.200 0.206 0.000 0.907 170 S CB 1.607 64.868 63.200 0.102 0.000 1.081 170 S HN 0.170 nan 8.310 nan 0.000 0.476 171 K N 1.382 121.651 120.400 -0.218 0.000 2.319 171 K HA 0.225 4.545 4.320 0.000 0.000 0.265 171 K C 0.364 176.821 176.600 -0.239 0.000 1.000 171 K CA -0.069 55.929 56.287 -0.482 0.000 0.943 171 K CB 0.417 32.629 32.500 -0.481 0.000 0.950 171 K HN 0.654 nan 8.250 nan 0.000 0.485 172 Q N -0.288 119.372 119.800 -0.234 0.000 2.633 172 Q HA 0.126 4.466 4.340 0.000 0.000 0.208 172 Q C 1.527 177.441 176.000 -0.144 0.000 1.010 172 Q CA -0.461 55.258 55.803 -0.141 0.000 0.982 172 Q CB 0.890 29.565 28.738 -0.105 0.000 1.334 172 Q HN 0.755 nan 8.270 nan 0.000 0.508 173 S N 0.512 116.147 115.700 -0.107 0.000 2.359 173 S HA -0.200 4.270 4.470 0.000 0.000 0.222 173 S C 0.787 175.317 174.600 -0.117 0.000 1.038 173 S CA 1.525 59.661 58.200 -0.106 0.000 1.051 173 S CB -1.007 62.148 63.200 -0.075 0.000 0.944 173 S HN 0.694 nan 8.310 nan 0.000 0.433 174 N N 2.068 120.705 118.700 -0.104 0.000 2.288 174 N HA 0.064 4.804 4.740 0.000 0.000 0.237 174 N C -0.438 174.984 175.510 -0.147 0.000 1.311 174 N CA -0.164 52.822 53.050 -0.107 0.000 0.909 174 N CB -0.562 37.873 38.487 -0.087 0.000 1.167 174 N HN 0.476 nan 8.380 nan 0.000 0.476 175 N N -0.917 117.690 118.700 -0.155 0.000 2.843 175 N HA 0.058 4.798 4.740 0.000 0.000 0.284 175 N C -0.744 174.633 175.510 -0.222 0.000 1.274 175 N CA -0.068 52.864 53.050 -0.196 0.000 1.045 175 N CB 0.075 38.456 38.487 -0.177 0.000 1.370 175 N HN 0.368 nan 8.380 nan 0.000 0.525 176 K N 0.004 120.277 120.400 -0.211 0.000 2.350 176 K HA 0.366 4.686 4.320 0.000 0.000 0.241 176 K C -1.098 175.294 176.600 -0.347 0.000 0.994 176 K CA -0.655 55.542 56.287 -0.150 0.000 0.839 176 K CB 1.478 33.929 32.500 -0.082 0.000 1.244 176 K HN -0.021 nan 8.250 nan 0.000 0.443 177 Y N 0.079 120.121 120.300 -0.431 0.000 2.403 177 Y HA 0.579 5.129 4.550 0.000 0.000 0.323 177 Y C 0.019 175.459 175.900 -0.767 0.000 1.226 177 Y CA -0.512 57.166 58.100 -0.703 0.000 1.235 177 Y CB 1.877 39.705 38.460 -1.054 0.000 1.248 177 Y HN 0.599 nan 8.280 nan 0.000 0.489 178 A N 0.899 123.658 122.820 -0.102 0.000 2.486 178 A HA 0.939 5.259 4.320 0.000 0.000 0.300 178 A C -1.466 176.326 177.584 0.347 0.000 1.048 178 A CA -0.171 51.998 52.037 0.221 0.000 0.696 178 A CB 1.237 20.305 19.000 0.113 0.000 1.278 178 A HN 0.982 nan 8.150 nan 0.000 0.405 179 A N 0.596 123.652 122.820 0.393 0.000 2.609 179 A HA 0.930 5.250 4.320 0.000 0.000 0.291 179 A C -0.544 177.092 177.584 0.087 0.000 1.096 179 A CA -0.311 51.864 52.037 0.231 0.000 0.684 179 A CB 1.283 20.439 19.000 0.260 0.000 1.282 179 A HN 1.436 nan 8.150 nan 0.000 0.412 180 S N -0.438 115.251 115.700 -0.018 0.000 2.595 180 S HA 0.823 5.293 4.470 0.000 0.000 0.281 180 S C -0.704 173.689 174.600 -0.345 0.000 1.117 180 S CA -0.483 57.588 58.200 -0.215 0.000 0.873 180 S CB 1.819 64.816 63.200 -0.339 0.000 1.108 180 S HN 1.186 nan 8.310 nan 0.000 0.477 181 S N 0.960 116.427 115.700 -0.390 0.000 2.557 181 S HA 0.732 5.202 4.470 0.000 0.000 0.291 181 S C -1.962 172.501 174.600 -0.228 0.000 1.116 181 S CA -0.492 57.612 58.200 -0.160 0.000 0.992 181 S CB 0.388 63.722 63.200 0.223 0.000 1.028 181 S HN 0.541 nan 8.310 nan 0.000 0.484 182 Y N 2.981 123.351 120.300 0.117 0.000 2.393 182 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 182 Y C -0.341 175.317 175.900 -0.404 0.000 0.988 182 Y CA -1.075 56.978 58.100 -0.079 0.000 1.078 182 Y CB 1.555 39.961 38.460 -0.090 0.000 1.203 182 Y HN 0.505 nan 8.280 nan 0.000 0.453 183 L N 2.781 123.683 121.223 -0.536 0.000 2.316 183 L HA 0.559 4.899 4.340 0.000 0.000 0.280 183 L C -0.678 175.899 176.870 -0.490 0.000 1.006 183 L CA -0.222 54.113 54.840 -0.841 0.000 0.836 183 L CB 0.994 42.101 42.059 -1.586 0.000 1.221 183 L HN 0.557 nan 8.230 nan 0.000 0.418 184 S N 6.277 121.770 115.700 -0.345 0.000 2.586 184 S HA 0.882 5.352 4.470 0.000 0.000 0.274 184 S C -0.572 173.883 174.600 -0.242 0.000 1.281 184 S CA -0.518 57.534 58.200 -0.246 0.000 1.035 184 S CB 0.845 63.943 63.200 -0.170 0.000 0.962 184 S HN 0.688 nan 8.310 nan 0.000 0.512 185 L N -0.590 120.518 121.223 -0.191 0.000 2.866 185 L HA 0.613 4.954 4.340 0.000 0.000 0.262 185 L C -0.438 176.394 176.870 -0.063 0.000 0.986 185 L CA -1.265 53.497 54.840 -0.131 0.000 0.925 185 L CB 1.371 43.320 42.059 -0.183 0.000 1.484 185 L HN 0.626 nan 8.230 nan 0.000 0.414 186 T N -2.071 112.483 114.554 0.001 0.000 2.904 186 T HA 0.435 4.785 4.350 0.000 0.000 0.290 186 T C -1.599 173.161 174.700 0.099 0.000 1.018 186 T CA -1.073 61.047 62.100 0.034 0.000 1.075 186 T CB 1.072 69.967 68.868 0.045 0.000 0.986 186 T HN 0.674 nan 8.240 nan 0.000 0.523 187 P HA -0.153 nan 4.420 nan 0.000 0.215 187 P C 1.086 178.527 177.300 0.235 0.000 1.157 187 P CA 1.370 64.586 63.100 0.193 0.000 0.874 187 P CB 0.107 31.890 31.700 0.137 0.000 0.790 188 E N -0.018 120.275 120.200 0.154 0.000 2.130 188 E HA -0.212 4.138 4.350 0.000 0.000 0.196 188 E C 2.389 179.096 176.600 0.179 0.000 0.998 188 E CA 1.211 57.691 56.400 0.135 0.000 0.806 188 E CB -0.826 28.931 29.700 0.095 0.000 0.738 188 E HN 0.402 nan 8.360 nan 0.000 0.459 189 Q N -0.649 119.279 119.800 0.213 0.000 2.079 189 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 189 Q C 1.853 178.104 176.000 0.419 0.000 0.974 189 Q CA 1.344 57.313 55.803 0.277 0.000 0.840 189 Q CB -0.287 28.568 28.738 0.194 0.000 0.898 189 Q HN 0.576 nan 8.270 nan 0.000 0.430 190 W N 1.307 122.722 121.300 0.191 0.000 2.338 190 W HA -0.248 4.412 4.660 0.000 0.000 0.304 190 W C 1.281 177.941 176.519 0.235 0.000 1.212 190 W CA 1.353 58.852 57.345 0.257 0.000 1.264 190 W CB 0.107 29.642 29.460 0.124 0.000 1.142 190 W HN 0.085 nan 8.180 nan 0.000 0.512 191 K N 0.511 120.924 120.400 0.020 0.000 2.044 191 K HA -0.148 4.172 4.320 0.000 0.000 0.204 191 K C 2.434 178.984 176.600 -0.083 0.000 1.049 191 K CA 1.788 57.975 56.287 -0.166 0.000 0.945 191 K CB -0.673 31.800 32.500 -0.046 0.000 0.724 191 K HN 0.097 nan 8.250 nan 0.000 0.440 192 S N 1.166 116.892 115.700 0.043 0.000 2.404 192 S HA -0.225 4.245 4.470 0.000 0.000 0.230 192 S C 1.007 175.586 174.600 -0.035 0.000 1.046 192 S CA 1.049 59.266 58.200 0.029 0.000 1.135 192 S CB -0.952 62.313 63.200 0.109 0.000 1.056 192 S HN 0.247 nan 8.310 nan 0.000 0.426 193 H N 1.051 120.054 119.070 -0.112 0.000 2.767 193 H HA 0.415 4.972 4.556 0.000 0.000 0.380 193 H C 1.710 176.871 175.328 -0.278 0.000 1.409 193 H CA 0.371 56.283 56.048 -0.228 0.000 1.463 193 H CB 0.392 29.890 29.762 -0.440 0.000 1.514 193 H HN 0.216 nan 8.280 nan 0.000 0.619 194 R N -0.340 120.065 120.500 -0.158 0.000 2.276 194 R HA 0.147 4.487 4.340 0.000 0.000 0.195 194 R C -0.208 175.999 176.300 -0.155 0.000 0.908 194 R CA 0.574 56.571 56.100 -0.172 0.000 1.083 194 R CB 0.059 30.284 30.300 -0.126 0.000 1.182 194 R HN 0.555 nan 8.270 nan 0.000 0.608 195 S N 0.375 115.990 115.700 -0.141 0.000 2.721 195 S HA 0.493 4.963 4.470 0.000 0.000 0.264 195 S C -1.095 173.503 174.600 -0.003 0.000 1.161 195 S CA -0.834 57.342 58.200 -0.039 0.000 1.113 195 S CB 0.576 63.773 63.200 -0.005 0.000 1.079 195 S HN 0.019 nan 8.310 nan 0.000 0.479 196 Y N 1.752 122.187 120.300 0.225 0.000 2.310 196 Y HA 0.661 5.212 4.550 0.000 0.000 0.326 196 Y C 0.848 176.886 175.900 0.230 0.000 1.151 196 Y CA -0.185 58.080 58.100 0.275 0.000 1.195 196 Y CB 1.745 40.446 38.460 0.401 0.000 1.210 196 Y HN 0.725 nan 8.280 nan 0.000 0.483 197 S N 1.047 116.970 115.700 0.371 0.000 2.570 197 S HA 0.497 4.968 4.470 0.000 0.000 0.286 197 S C -1.517 173.049 174.600 -0.056 0.000 1.099 197 S CA -0.800 57.485 58.200 0.142 0.000 0.913 197 S CB 1.787 65.030 63.200 0.071 0.000 1.085 197 S HN 0.735 nan 8.310 nan 0.000 0.480 198 c N 2.845 121.261 118.600 -0.307 0.000 2.316 198 c HA 0.548 5.118 4.570 0.000 0.000 0.324 198 c C -0.669 173.155 174.090 -0.443 0.000 1.226 198 c CA -0.294 55.589 56.329 -0.744 0.000 1.450 198 c CB -0.524 41.414 42.510 -0.953 0.000 2.123 198 c HN 0.903 nan 8.230 nan 0.000 0.454 199 Q N 4.008 123.572 119.800 -0.393 0.000 2.314 199 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 199 Q C -0.882 174.973 176.000 -0.241 0.000 0.951 199 Q CA -0.332 55.329 55.803 -0.237 0.000 0.909 199 Q CB 2.069 30.720 28.738 -0.145 0.000 1.236 199 Q HN 0.678 nan 8.270 nan 0.000 0.444 200 V N 2.770 122.564 119.914 -0.200 0.000 2.417 200 V HA 0.370 4.491 4.120 0.000 0.000 0.291 200 V C -0.234 175.786 176.094 -0.123 0.000 1.024 200 V CA -0.524 61.665 62.300 -0.185 0.000 0.861 200 V CB 1.955 33.651 31.823 -0.212 0.000 0.985 200 V HN 0.737 nan 8.190 nan 0.000 0.436 201 T N 4.699 119.191 114.554 -0.104 0.000 2.772 201 T HA 0.370 4.720 4.350 0.000 0.000 0.288 201 T C -0.592 174.082 174.700 -0.043 0.000 0.994 201 T CA -0.210 61.852 62.100 -0.064 0.000 0.951 201 T CB 0.073 68.903 68.868 -0.063 0.000 0.933 201 T HN 0.713 nan 8.240 nan 0.000 0.447 202 H N 3.812 122.814 119.070 -0.113 0.000 2.800 202 H HA 0.171 4.727 4.556 0.000 0.000 0.322 202 H C -0.452 174.849 175.328 -0.046 0.000 0.979 202 H CA -0.338 55.649 56.048 -0.101 0.000 1.277 202 H CB 0.608 30.296 29.762 -0.123 0.000 1.484 202 H HN 0.636 nan 8.280 nan 0.000 0.512 203 E N 4.016 123.962 120.200 -0.423 0.000 2.246 203 E HA -0.206 4.144 4.350 0.000 0.000 0.211 203 E C 1.091 177.628 176.600 -0.104 0.000 1.278 203 E CA 1.106 57.334 56.400 -0.285 0.000 0.694 203 E CB -1.771 27.735 29.700 -0.323 0.000 1.166 203 E HN 1.173 nan 8.360 nan 0.000 0.370 204 G N -0.384 108.367 108.800 -0.082 0.000 2.779 204 G HA2 -0.423 3.537 3.960 0.000 0.000 0.230 204 G HA3 -0.423 3.537 3.960 0.000 0.000 0.230 204 G C 0.504 175.391 174.900 -0.021 0.000 1.243 204 G CA 0.837 45.912 45.100 -0.042 0.000 0.769 204 G HN 0.871 nan 8.290 nan 0.000 0.516 205 S N 1.080 116.780 115.700 -0.000 0.000 2.572 205 S HA 0.559 5.029 4.470 0.000 0.000 0.279 205 S C 0.110 174.713 174.600 0.005 0.000 1.341 205 S CA 1.156 59.365 58.200 0.015 0.000 1.043 205 S CB 0.737 63.965 63.200 0.046 0.000 0.887 205 S HN 0.772 nan 8.310 nan 0.000 0.516 206 T N 3.728 118.277 114.554 -0.009 0.000 2.890 206 T HA 0.446 4.796 4.350 0.000 0.000 0.295 206 T C -0.845 173.834 174.700 -0.035 0.000 0.993 206 T CA -0.508 61.575 62.100 -0.028 0.000 0.979 206 T CB 1.248 70.095 68.868 -0.035 0.000 0.967 206 T HN 0.596 nan 8.240 nan 0.000 0.441 207 V N 3.019 122.902 119.914 -0.051 0.000 2.581 207 V HA 0.827 4.947 4.120 0.000 0.000 0.303 207 V C -0.713 175.331 176.094 -0.084 0.000 1.041 207 V CA -0.591 61.674 62.300 -0.058 0.000 0.907 207 V CB 1.704 33.492 31.823 -0.057 0.000 0.994 207 V HN 0.965 nan 8.190 nan 0.000 0.442 208 E N 4.319 124.474 120.200 -0.075 0.000 2.340 208 E HA 0.649 5.000 4.350 0.000 0.000 0.273 208 E C -1.656 174.898 176.600 -0.077 0.000 0.891 208 E CA -0.995 55.349 56.400 -0.092 0.000 0.757 208 E CB 2.378 32.033 29.700 -0.074 0.000 1.231 208 E HN 0.673 nan 8.360 nan 0.000 0.439 209 K N 0.762 121.108 120.400 -0.091 0.000 2.443 209 K HA 0.601 4.921 4.320 0.000 0.000 0.251 209 K C -1.397 175.185 176.600 -0.031 0.000 0.972 209 K CA -0.499 55.751 56.287 -0.061 0.000 0.833 209 K CB 2.464 34.919 32.500 -0.076 0.000 1.317 209 K HN 0.535 nan 8.250 nan 0.000 0.441 210 T N -0.066 114.495 114.554 0.012 0.000 2.883 210 T HA 0.767 5.117 4.350 0.000 0.000 0.296 210 T C -1.124 173.646 174.700 0.117 0.000 1.117 210 T CA -0.754 61.391 62.100 0.074 0.000 1.006 210 T CB 1.520 70.426 68.868 0.062 0.000 1.191 210 T HN 0.417 nan 8.240 nan 0.000 0.508 211 V N -2.157 117.885 119.914 0.213 0.000 3.202 211 V HA 1.094 5.214 4.120 0.000 0.000 0.306 211 V C -1.249 175.045 176.094 0.332 0.000 1.283 211 V CA -1.206 61.266 62.300 0.285 0.000 1.065 211 V CB 1.267 33.319 31.823 0.382 0.000 1.079 211 V HN 1.415 nan 8.190 nan 0.000 0.448 212 A N 0.281 123.297 122.820 0.327 0.000 2.601 212 A HA 0.937 5.257 4.320 0.000 0.000 0.291 212 A C -3.336 174.158 177.584 -0.150 0.000 1.075 212 A CA -1.369 50.664 52.037 -0.006 0.000 0.671 212 A CB 1.115 20.087 19.000 -0.047 0.000 1.277 212 A HN 0.759 nan 8.150 nan 0.000 0.417 213 P HA 0.103 nan 4.420 nan 0.000 0.257 213 P C 0.614 177.881 177.300 -0.056 0.000 1.189 213 P CA 0.838 63.635 63.100 -0.504 0.000 0.780 213 P CB 0.322 31.662 31.700 -0.599 0.000 0.772 214 T N 2.426 117.076 114.554 0.161 0.000 3.681 214 T HA -0.034 4.316 4.350 0.000 0.000 0.423 214 T C 1.233 175.977 174.700 0.073 0.000 1.156 214 T CA 0.954 63.134 62.100 0.134 0.000 1.072 214 T CB 0.298 69.277 68.868 0.185 0.000 1.505 214 T HN 0.614 nan 8.240 nan 0.000 0.516 215 E N -1.874 118.369 120.200 0.072 0.000 2.652 215 E HA 0.246 4.596 4.350 0.000 0.000 0.197 215 E C 0.027 176.658 176.600 0.052 0.000 0.936 215 E CA -0.358 56.071 56.400 0.048 0.000 1.638 215 E CB 0.248 29.967 29.700 0.031 0.000 1.884 215 E HN 0.507 nan 8.360 nan 0.000 1.005 216 C N 0.568 119.904 119.300 0.059 0.000 3.090 216 C HA 0.835 5.296 4.460 0.000 0.000 0.347 216 C C -1.163 173.864 174.990 0.060 0.000 1.147 216 C CA 0.478 59.528 59.018 0.053 0.000 1.305 216 C CB 1.393 29.157 27.740 0.040 0.000 1.692 216 C HN 0.405 nan 8.230 nan 0.000 0.506 217 S N 0.000 115.734 115.700 0.057 0.000 2.498 217 S HA 0.000 4.470 4.470 0.000 0.000 0.327 217 S CA 0.000 58.234 58.200 0.057 0.000 1.107 217 S CB 0.000 63.244 63.200 0.073 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517