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 1dg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLIWAQAT SGVIGRGGDI PWRLPEDQAH FREITMGHTI VMGRRTWDSL DATA SEQUENCE PAKVRPLPGR RNVVLSRQAD FMASGAEVVG SLEEALTSPE TWVIGGGQVY DATA SEQUENCE ALALPYATRC EVTEVDIGLP REAGDALAPV LDETWRGETG EWRFSRSGLR DATA SEQUENCE YRLYSYHRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 V N 3.851 123.678 119.914 -0.144 0.000 2.448 2 V HA 0.938 5.061 4.120 0.005 0.000 0.295 2 V C 0.536 176.478 176.094 -0.253 0.000 1.025 2 V CA -0.369 61.828 62.300 -0.173 0.000 0.859 2 V CB 1.873 33.696 31.823 0.000 0.000 0.988 2 V HN 0.934 nan 8.190 nan 0.000 0.431 3 G N 3.837 112.303 108.800 -0.557 0.000 2.481 3 G HA2 0.716 4.679 3.960 0.005 0.000 0.315 3 G HA3 0.716 4.679 3.960 0.005 0.000 0.315 3 G C -1.744 173.145 174.900 -0.019 0.000 1.231 3 G CA -0.615 44.108 45.100 -0.629 0.000 0.968 3 G HN 0.440 nan 8.290 nan 0.000 0.482 4 L N 1.041 122.465 121.223 0.335 0.000 2.329 4 L HA 0.653 4.995 4.340 0.005 0.000 0.279 4 L C -0.237 177.013 176.870 0.634 0.000 1.014 4 L CA -0.814 54.359 54.840 0.554 0.000 0.814 4 L CB 1.825 44.189 42.059 0.509 0.000 1.257 4 L HN 0.517 nan 8.230 nan 0.000 0.424 5 I N 3.285 124.263 120.570 0.681 0.000 2.499 5 I HA 0.630 4.803 4.170 0.005 0.000 0.288 5 I C -1.760 174.656 176.117 0.497 0.000 1.048 5 I CA -0.326 61.227 61.300 0.422 0.000 1.062 5 I CB 1.174 39.350 38.000 0.294 0.000 1.238 5 I HN 0.787 nan 8.210 nan 0.000 0.426 6 W N 6.551 127.917 121.300 0.110 0.000 3.074 6 W HA 0.862 5.522 4.660 0.001 0.000 0.332 6 W C -2.086 174.509 176.519 0.127 0.000 1.253 6 W CA -1.027 56.372 57.345 0.090 0.000 1.180 6 W CB 0.736 30.065 29.460 -0.218 0.000 1.445 6 W HN 0.597 nan 8.180 nan 0.000 0.573 7 A N 2.347 125.461 122.820 0.490 0.000 2.330 7 A HA 0.763 5.086 4.320 0.005 0.000 0.313 7 A C -0.905 177.091 177.584 0.686 0.000 1.124 7 A CA -0.796 51.510 52.037 0.449 0.000 0.774 7 A CB 1.375 20.671 19.000 0.494 0.000 1.198 7 A HN 0.793 nan 8.150 nan 0.000 0.465 8 Q N 1.650 121.716 119.800 0.443 0.000 2.423 8 Q HA 0.809 5.152 4.340 0.005 0.000 0.278 8 Q C -0.347 175.622 176.000 -0.052 0.000 1.097 8 Q CA -0.820 55.206 55.803 0.372 0.000 0.809 8 Q CB 2.015 30.989 28.738 0.393 0.000 1.391 8 Q HN 1.045 nan 8.270 nan 0.000 0.428 9 A N 1.150 123.918 122.820 -0.087 0.000 2.346 9 A HA 0.265 4.588 4.320 0.005 0.000 0.252 9 A C 0.865 178.447 177.584 -0.004 0.000 1.089 9 A CA 0.100 52.032 52.037 -0.174 0.000 0.797 9 A CB 0.187 19.183 19.000 -0.006 0.000 1.047 9 A HN 0.884 nan 8.150 nan 0.000 0.494 10 T N 1.064 115.627 114.554 0.015 0.000 2.778 10 T HA -0.187 4.166 4.350 0.005 0.000 0.269 10 T C 2.123 176.859 174.700 0.060 0.000 1.050 10 T CA 2.269 64.410 62.100 0.070 0.000 1.137 10 T CB -0.425 68.496 68.868 0.089 0.000 0.860 10 T HN 1.007 nan 8.240 nan 0.000 0.468 11 S N 0.313 116.044 115.700 0.053 0.000 2.447 11 S HA 0.172 4.645 4.470 0.005 0.000 0.233 11 S C 1.973 176.603 174.600 0.050 0.000 1.006 11 S CA 1.095 59.326 58.200 0.051 0.000 0.957 11 S CB -0.372 62.861 63.200 0.055 0.000 0.773 11 S HN 0.770 nan 8.310 nan 0.000 0.507 12 G N -0.130 108.711 108.800 0.068 0.000 2.231 12 G HA2 -0.204 3.758 3.960 0.005 0.000 0.206 12 G HA3 -0.204 3.758 3.960 0.005 0.000 0.206 12 G C 0.022 174.972 174.900 0.082 0.000 0.996 12 G CA -0.204 44.929 45.100 0.056 0.000 0.645 12 G HN 0.645 nan 8.290 nan 0.000 0.498 13 V N 2.519 122.510 119.914 0.128 0.000 2.529 13 V HA 0.381 4.504 4.120 0.005 0.000 0.292 13 V C 1.736 178.017 176.094 0.312 0.000 1.028 13 V CA 1.157 63.562 62.300 0.175 0.000 1.074 13 V CB 0.991 32.928 31.823 0.191 0.000 0.958 13 V HN 0.659 nan 8.190 nan 0.000 0.481 14 I N 1.706 122.405 120.570 0.215 0.000 4.456 14 I HA 0.681 4.854 4.170 0.005 0.000 0.329 14 I C 0.745 176.867 176.117 0.008 0.000 1.313 14 I CA 0.214 61.659 61.300 0.241 0.000 1.205 14 I CB 0.854 38.974 38.000 0.200 0.000 1.179 14 I HN 0.611 nan 8.210 nan 0.000 0.419 15 G N 1.411 110.207 108.800 -0.006 0.000 2.742 15 G HA2 0.688 4.651 3.960 0.005 0.000 0.296 15 G HA3 0.688 4.651 3.960 0.005 0.000 0.296 15 G C -1.831 173.043 174.900 -0.043 0.000 1.436 15 G CA -0.781 44.271 45.100 -0.080 0.000 0.928 15 G HN 0.230 nan 8.290 nan 0.000 0.520 16 R N 0.482 120.944 120.500 -0.063 0.000 2.536 16 R HA 0.511 4.854 4.340 0.005 0.000 0.269 16 R C 0.601 176.875 176.300 -0.044 0.000 1.113 16 R CA 0.235 56.315 56.100 -0.033 0.000 0.948 16 R CB 1.391 31.686 30.300 -0.007 0.000 1.237 16 R HN 2.020 nan 8.270 nan 0.000 0.441 17 G N 1.984 110.765 108.800 -0.032 0.000 2.258 17 G HA2 -0.221 3.741 3.960 0.005 0.000 0.274 17 G HA3 -0.221 3.741 3.960 0.005 0.000 0.274 17 G C 0.794 175.668 174.900 -0.044 0.000 1.021 17 G CA 0.760 45.840 45.100 -0.033 0.000 0.798 17 G HN 1.687 nan 8.290 nan 0.000 0.507 18 G N -1.813 106.956 108.800 -0.052 0.000 2.159 18 G HA2 -0.220 3.743 3.960 0.005 0.000 0.256 18 G HA3 -0.220 3.743 3.960 0.005 0.000 0.256 18 G C 0.047 174.897 174.900 -0.084 0.000 0.977 18 G CA 0.915 45.980 45.100 -0.059 0.000 0.652 18 G HN 0.867 nan 8.290 nan 0.000 0.531 19 D N -0.926 119.412 120.400 -0.103 0.000 2.687 19 D HA 0.615 5.257 4.640 0.005 0.000 0.264 19 D C 0.135 176.304 176.300 -0.220 0.000 1.091 19 D CA -0.601 53.311 54.000 -0.148 0.000 1.123 19 D CB 1.256 41.976 40.800 -0.133 0.000 1.407 19 D HN 0.101 nan 8.370 nan 0.000 0.591 20 I N 2.419 122.792 120.570 -0.328 0.000 2.328 20 I HA 0.160 4.333 4.170 0.005 0.000 0.287 20 I C -1.781 173.974 176.117 -0.605 0.000 1.012 20 I CA -1.723 59.209 61.300 -0.614 0.000 1.195 20 I CB 1.854 39.412 38.000 -0.737 0.000 1.350 20 I HN -0.025 nan 8.210 nan 0.000 0.464 21 P HA -0.007 nan 4.420 nan 0.000 0.277 21 P C -1.305 176.085 177.300 0.151 0.000 1.617 21 P CA 0.368 63.403 63.100 -0.110 0.000 0.829 21 P CB -0.742 30.989 31.700 0.052 0.000 1.774 22 W N -1.209 120.102 121.300 0.017 0.000 2.929 22 W HA 0.548 5.210 4.660 0.003 0.000 0.363 22 W C -1.823 174.702 176.519 0.009 0.000 1.168 22 W CA -1.159 56.199 57.345 0.020 0.000 1.163 22 W CB 0.232 29.712 29.460 0.034 0.000 1.455 22 W HN -0.240 nan 8.180 nan 0.000 0.568 23 R N 1.790 122.500 120.500 0.350 0.000 2.561 23 R HA 0.811 5.154 4.340 0.005 0.000 0.297 23 R C -1.612 174.843 176.300 0.259 0.000 0.969 23 R CA -1.279 54.944 56.100 0.206 0.000 0.879 23 R CB 1.446 31.812 30.300 0.111 0.000 1.178 23 R HN 0.815 nan 8.270 nan 0.000 0.445 24 L N 3.823 125.166 121.223 0.199 0.000 2.491 24 L HA 0.385 4.728 4.340 0.005 0.000 0.260 24 L C -2.277 174.606 176.870 0.022 0.000 1.200 24 L CA -1.238 53.656 54.840 0.091 0.000 0.882 24 L CB 1.832 43.944 42.059 0.089 0.000 1.058 24 L HN 0.504 nan 8.230 nan 0.000 0.487 25 P HA -0.173 nan 4.420 nan 0.000 0.219 25 P C 0.612 177.910 177.300 -0.003 0.000 1.146 25 P CA 1.340 64.449 63.100 0.015 0.000 0.808 25 P CB 0.559 32.274 31.700 0.025 0.000 0.779 26 E N 0.032 120.197 120.200 -0.059 0.000 2.204 26 E HA -0.164 4.189 4.350 0.005 0.000 0.194 26 E C 1.790 178.336 176.600 -0.089 0.000 0.989 26 E CA 1.226 57.579 56.400 -0.078 0.000 0.824 26 E CB -0.783 28.837 29.700 -0.134 0.000 0.756 26 E HN 0.363 nan 8.360 nan 0.000 0.477 27 D N -0.157 120.166 120.400 -0.128 0.000 2.149 27 D HA -0.159 4.484 4.640 0.005 0.000 0.201 27 D C 1.809 178.189 176.300 0.133 0.000 0.972 27 D CA 0.764 54.760 54.000 -0.007 0.000 0.835 27 D CB 0.126 40.931 40.800 0.009 0.000 0.966 27 D HN -0.056 nan 8.370 nan 0.000 0.476 28 Q N 0.042 119.899 119.800 0.095 0.000 2.112 28 Q HA -0.086 4.257 4.340 0.005 0.000 0.206 28 Q C 2.032 178.137 176.000 0.176 0.000 0.987 28 Q CA 2.016 57.900 55.803 0.136 0.000 0.858 28 Q CB -0.589 28.195 28.738 0.077 0.000 0.905 28 Q HN 0.400 nan 8.270 nan 0.000 0.420 29 A N -0.576 122.316 122.820 0.120 0.000 1.930 29 A HA -0.221 4.101 4.320 0.005 0.000 0.217 29 A C 2.018 179.671 177.584 0.115 0.000 1.175 29 A CA 1.651 53.746 52.037 0.097 0.000 0.627 29 A CB -0.861 18.184 19.000 0.075 0.000 0.815 29 A HN 0.624 nan 8.150 nan 0.000 0.443 30 H N -1.889 117.209 119.070 0.046 0.000 2.326 30 H HA -0.164 4.395 4.556 0.005 0.000 0.301 30 H C 1.995 177.336 175.328 0.021 0.000 1.081 30 H CA 1.929 57.992 56.048 0.025 0.000 1.334 30 H CB -0.290 29.493 29.762 0.034 0.000 1.385 30 H HN 0.479 nan 8.280 nan 0.000 0.504 31 F N 2.021 121.903 119.950 -0.114 0.000 2.095 31 F HA -0.185 4.345 4.527 0.004 0.000 0.298 31 F C 2.953 178.644 175.800 -0.182 0.000 1.104 31 F CA 1.914 59.805 58.000 -0.183 0.000 1.232 31 F CB -0.519 38.460 39.000 -0.036 0.000 0.987 31 F HN 0.005 nan 8.300 nan 0.000 0.475 32 R N 0.421 120.822 120.500 -0.165 0.000 2.083 32 R HA -0.209 4.134 4.340 0.005 0.000 0.237 32 R C 2.444 178.582 176.300 -0.271 0.000 1.137 32 R CA 1.813 57.763 56.100 -0.249 0.000 0.951 32 R CB -0.695 29.580 30.300 -0.041 0.000 0.851 32 R HN 0.430 nan 8.270 nan 0.000 0.434 33 E N 0.604 120.684 120.200 -0.199 0.000 2.110 33 E HA -0.184 4.168 4.350 0.005 0.000 0.193 33 E C 1.893 178.343 176.600 -0.250 0.000 0.988 33 E CA 1.096 57.393 56.400 -0.172 0.000 0.804 33 E CB 0.060 29.705 29.700 -0.093 0.000 0.745 33 E HN 0.350 nan 8.360 nan 0.000 0.458 34 I N 1.201 121.515 120.570 -0.426 0.000 2.233 34 I HA -0.183 3.990 4.170 0.005 0.000 0.243 34 I C 2.642 178.430 176.117 -0.549 0.000 1.093 34 I CA 1.781 62.748 61.300 -0.554 0.000 1.380 34 I CB -1.501 35.970 38.000 -0.881 0.000 1.067 34 I HN 0.222 nan 8.210 nan 0.000 0.413 35 T N -1.739 112.443 114.554 -0.619 0.000 3.043 35 T HA 0.003 4.356 4.350 0.005 0.000 0.263 35 T C 1.023 175.610 174.700 -0.189 0.000 1.094 35 T CA -0.177 61.666 62.100 -0.428 0.000 1.127 35 T CB -0.290 68.180 68.868 -0.663 0.000 0.905 35 T HN -0.014 nan 8.240 nan 0.000 0.490 36 M N 2.615 122.065 119.600 -0.250 0.000 2.255 36 M HA 0.363 4.846 4.480 0.005 0.000 0.356 36 M C 1.434 177.519 176.300 -0.358 0.000 1.338 36 M CA 0.559 55.724 55.300 -0.225 0.000 0.962 36 M CB -0.784 31.711 32.600 -0.176 0.000 1.877 36 M HN 0.633 nan 8.290 nan 0.000 0.463 37 G N 2.675 111.300 108.800 -0.291 0.000 2.162 37 G HA2 -0.218 3.745 3.960 0.005 0.000 0.260 37 G HA3 -0.218 3.745 3.960 0.005 0.000 0.260 37 G C 0.067 174.706 174.900 -0.436 0.000 0.976 37 G CA 0.412 45.299 45.100 -0.356 0.000 0.655 37 G HN 0.877 nan 8.290 nan 0.000 0.533 38 H N -0.473 118.634 119.070 0.061 0.000 2.771 38 H HA 0.620 5.180 4.556 0.007 0.000 0.344 38 H C -0.029 175.367 175.328 0.114 0.000 1.260 38 H CA 0.029 56.148 56.048 0.118 0.000 1.276 38 H CB 0.786 30.697 29.762 0.247 0.000 1.881 38 H HN 0.078 nan 8.280 nan 0.000 0.615 39 T N 2.770 117.489 114.554 0.274 0.000 2.817 39 T HA 0.401 4.754 4.350 0.005 0.000 0.293 39 T C 0.722 175.557 174.700 0.225 0.000 0.964 39 T CA -0.516 61.693 62.100 0.182 0.000 1.085 39 T CB -0.210 68.731 68.868 0.122 0.000 0.921 39 T HN 0.378 nan 8.240 nan 0.000 0.502 40 I N 0.257 120.948 120.570 0.201 0.000 2.474 40 I HA 0.819 4.992 4.170 0.005 0.000 0.294 40 I C -0.931 175.300 176.117 0.190 0.000 1.005 40 I CA -1.220 60.224 61.300 0.241 0.000 1.113 40 I CB 1.725 39.880 38.000 0.258 0.000 1.289 40 I HN 0.198 nan 8.210 nan 0.000 0.436 41 V N 7.177 127.203 119.914 0.188 0.000 2.495 41 V HA 0.617 4.740 4.120 0.005 0.000 0.298 41 V C 0.099 176.264 176.094 0.119 0.000 1.031 41 V CA -0.447 61.925 62.300 0.121 0.000 0.871 41 V CB 1.662 33.528 31.823 0.072 0.000 0.988 41 V HN 0.921 nan 8.190 nan 0.000 0.432 42 M N 3.355 123.009 119.600 0.089 0.000 2.569 42 M HA 0.844 5.326 4.480 0.005 0.000 0.279 42 M C -0.055 176.254 176.300 0.016 0.000 1.253 42 M CA -0.555 54.781 55.300 0.058 0.000 0.867 42 M CB 2.173 34.858 32.600 0.141 0.000 1.727 42 M HN 0.608 nan 8.290 nan 0.000 0.467 43 G N 0.930 109.708 108.800 -0.037 0.000 2.539 43 G HA2 0.243 4.206 3.960 0.005 0.000 0.258 43 G HA3 0.243 4.206 3.960 0.005 0.000 0.258 43 G C 0.415 175.306 174.900 -0.016 0.000 1.202 43 G CA -0.534 44.531 45.100 -0.059 0.000 0.851 43 G HN 0.916 nan 8.290 nan 0.000 0.556 44 R N 0.418 120.865 120.500 -0.090 0.000 2.105 44 R HA -0.079 4.264 4.340 0.005 0.000 0.239 44 R C 2.483 178.790 176.300 0.012 0.000 1.135 44 R CA 1.241 57.269 56.100 -0.120 0.000 0.967 44 R CB -0.280 29.745 30.300 -0.458 0.000 0.861 44 R HN 0.661 nan 8.270 nan 0.000 0.442 45 R N -0.891 119.588 120.500 -0.034 0.000 2.075 45 R HA -0.055 4.287 4.340 0.005 0.000 0.232 45 R C 2.264 178.576 176.300 0.021 0.000 1.126 45 R CA 1.900 57.993 56.100 -0.011 0.000 0.963 45 R CB -0.333 29.940 30.300 -0.046 0.000 0.858 45 R HN 0.217 nan 8.270 nan 0.000 0.435 46 T N 0.561 115.126 114.554 0.019 0.000 2.788 46 T HA -0.202 4.151 4.350 0.005 0.000 0.268 46 T C 1.220 175.970 174.700 0.085 0.000 1.044 46 T CA 1.118 63.228 62.100 0.016 0.000 1.139 46 T CB -0.245 68.617 68.868 -0.010 0.000 0.867 46 T HN 0.485 nan 8.240 nan 0.000 0.454 47 W N 2.445 123.742 121.300 -0.005 0.000 2.335 47 W HA -0.181 4.482 4.660 0.005 0.000 0.311 47 W C 1.356 177.906 176.519 0.052 0.000 1.213 47 W CA 1.449 58.822 57.345 0.047 0.000 1.274 47 W CB -0.365 29.159 29.460 0.106 0.000 1.148 47 W HN 0.239 nan 8.180 nan 0.000 0.498 48 D N 0.200 120.681 120.400 0.135 0.000 2.182 48 D HA -0.188 4.455 4.640 0.005 0.000 0.201 48 D C 2.391 178.637 176.300 -0.091 0.000 0.986 48 D CA 2.248 56.262 54.000 0.024 0.000 0.847 48 D CB -0.625 40.239 40.800 0.106 0.000 0.942 48 D HN 0.245 nan 8.370 nan 0.000 0.467 49 S N -0.281 115.371 115.700 -0.081 0.000 2.515 49 S HA -0.027 4.445 4.470 0.005 0.000 0.231 49 S C 1.073 175.585 174.600 -0.146 0.000 0.987 49 S CA -0.134 58.005 58.200 -0.103 0.000 0.936 49 S CB -0.367 62.779 63.200 -0.090 0.000 0.766 49 S HN 0.135 nan 8.310 nan 0.000 0.528 50 L N 2.507 123.606 121.223 -0.207 0.000 2.455 50 L HA 0.305 4.648 4.340 0.005 0.000 0.272 50 L C -2.347 174.391 176.870 -0.220 0.000 1.174 50 L CA -1.920 52.782 54.840 -0.230 0.000 0.869 50 L CB 0.101 41.956 42.059 -0.339 0.000 1.130 50 L HN 0.052 nan 8.230 nan 0.000 0.474 51 P HA 0.004 nan 4.420 nan 0.000 0.268 51 P C 0.243 177.456 177.300 -0.145 0.000 1.204 51 P CA -0.034 62.990 63.100 -0.126 0.000 0.768 51 P CB 1.048 32.694 31.700 -0.090 0.000 0.842 52 A N 5.032 127.775 122.820 -0.129 0.000 2.042 52 A HA -0.273 4.049 4.320 0.005 0.000 0.222 52 A C 1.823 179.351 177.584 -0.094 0.000 1.167 52 A CA 1.997 53.960 52.037 -0.123 0.000 0.649 52 A CB -0.996 17.955 19.000 -0.082 0.000 0.809 52 A HN 0.702 nan 8.150 nan 0.000 0.457 53 K N -0.227 120.130 120.400 -0.072 0.000 2.288 53 K HA -0.003 4.319 4.320 0.005 0.000 0.201 53 K C 0.801 177.373 176.600 -0.046 0.000 1.048 53 K CA 1.505 57.764 56.287 -0.047 0.000 0.956 53 K CB -0.412 32.068 32.500 -0.034 0.000 0.746 53 K HN 0.612 nan 8.250 nan 0.000 0.461 54 V N -1.314 118.559 119.914 -0.068 0.000 2.940 54 V HA 0.375 4.498 4.120 0.005 0.000 0.366 54 V C -0.262 175.768 176.094 -0.107 0.000 1.353 54 V CA -0.854 61.414 62.300 -0.053 0.000 1.232 54 V CB -0.470 31.338 31.823 -0.024 0.000 1.278 54 V HN 0.214 nan 8.190 nan 0.000 0.546 55 R N 3.049 123.447 120.500 -0.171 0.000 2.358 55 R HA 0.544 4.887 4.340 0.005 0.000 0.309 55 R C -2.713 173.503 176.300 -0.140 0.000 1.026 55 R CA -1.631 54.258 56.100 -0.352 0.000 0.909 55 R CB 1.955 31.903 30.300 -0.586 0.000 1.153 55 R HN 0.405 nan 8.270 nan 0.000 0.515 56 P HA 0.083 nan 4.420 nan 0.000 0.276 56 P C -0.410 176.938 177.300 0.079 0.000 1.244 56 P CA -0.408 62.781 63.100 0.148 0.000 0.801 56 P CB 1.080 32.986 31.700 0.342 0.000 1.006 57 L N 3.083 124.375 121.223 0.115 0.000 2.534 57 L HA 0.131 4.474 4.340 0.005 0.000 0.271 57 L C -1.844 175.076 176.870 0.083 0.000 1.178 57 L CA -1.569 53.332 54.840 0.102 0.000 0.907 57 L CB -0.357 41.801 42.059 0.165 0.000 1.164 57 L HN 0.254 nan 8.230 nan 0.000 0.482 58 P HA 0.079 nan 4.420 nan 0.000 0.269 58 P C 0.702 178.009 177.300 0.013 0.000 1.209 58 P CA 0.191 63.310 63.100 0.032 0.000 0.776 58 P CB 0.805 32.516 31.700 0.019 0.000 0.876 59 G N 1.050 109.854 108.800 0.007 0.000 2.153 59 G HA2 -0.278 3.684 3.960 0.005 0.000 0.252 59 G HA3 -0.278 3.684 3.960 0.005 0.000 0.252 59 G C 0.070 174.955 174.900 -0.026 0.000 0.994 59 G CA -0.019 45.070 45.100 -0.018 0.000 0.698 59 G HN 0.613 nan 8.290 nan 0.000 0.521 60 R N -1.200 119.306 120.500 0.011 0.000 2.725 60 R HA 0.571 4.914 4.340 0.005 0.000 0.277 60 R C 0.045 176.385 176.300 0.068 0.000 0.987 60 R CA -1.016 55.103 56.100 0.031 0.000 0.901 60 R CB 1.330 31.654 30.300 0.040 0.000 1.207 60 R HN 0.171 nan 8.270 nan 0.000 0.463 61 R N 2.203 122.749 120.500 0.078 0.000 2.220 61 R HA 0.184 4.526 4.340 0.005 0.000 0.340 61 R C -0.970 175.393 176.300 0.105 0.000 1.076 61 R CA -0.386 55.762 56.100 0.079 0.000 0.920 61 R CB 0.164 30.504 30.300 0.067 0.000 1.062 61 R HN 0.481 nan 8.270 nan 0.000 0.469 62 N N 2.689 121.462 118.700 0.122 0.000 2.430 62 N HA 0.146 4.889 4.740 0.005 0.000 0.265 62 N C -1.195 174.360 175.510 0.074 0.000 1.100 62 N CA -0.149 52.997 53.050 0.160 0.000 0.961 62 N CB 1.800 40.457 38.487 0.282 0.000 1.075 62 N HN 0.209 nan 8.380 nan 0.000 0.478 63 V N 2.699 122.657 119.914 0.072 0.000 2.487 63 V HA 0.420 4.542 4.120 0.005 0.000 0.298 63 V C -0.322 175.771 176.094 -0.002 0.000 1.028 63 V CA -0.805 61.500 62.300 0.009 0.000 0.860 63 V CB 1.802 33.637 31.823 0.020 0.000 0.991 63 V HN 0.295 nan 8.190 nan 0.000 0.427 64 V N 6.033 125.899 119.914 -0.079 0.000 2.409 64 V HA 0.430 4.553 4.120 0.005 0.000 0.291 64 V C -0.103 175.944 176.094 -0.078 0.000 1.020 64 V CA -0.552 61.696 62.300 -0.087 0.000 0.848 64 V CB 1.889 33.566 31.823 -0.243 0.000 0.990 64 V HN 0.658 nan 8.190 nan 0.000 0.430 65 L N 4.088 125.269 121.223 -0.070 0.000 2.281 65 L HA 0.590 4.933 4.340 0.005 0.000 0.285 65 L C 0.219 177.013 176.870 -0.127 0.000 1.074 65 L CA 0.452 55.242 54.840 -0.083 0.000 0.817 65 L CB 1.452 43.466 42.059 -0.075 0.000 1.168 65 L HN 0.792 nan 8.230 nan 0.000 0.434 66 S N 3.399 119.025 115.700 -0.123 0.000 2.541 66 S HA 0.430 4.903 4.470 0.005 0.000 0.271 66 S C 0.357 174.895 174.600 -0.104 0.000 1.133 66 S CA -0.743 57.351 58.200 -0.176 0.000 0.876 66 S CB 1.781 64.811 63.200 -0.283 0.000 1.105 66 S HN 0.708 nan 8.310 nan 0.000 0.470 67 R N 1.114 121.552 120.500 -0.104 0.000 2.297 67 R HA 0.139 4.482 4.340 0.005 0.000 0.197 67 R C -0.099 176.177 176.300 -0.039 0.000 0.943 67 R CA 0.297 56.361 56.100 -0.061 0.000 1.038 67 R CB 0.130 30.396 30.300 -0.056 0.000 0.957 67 R HN 0.607 nan 8.270 nan 0.000 0.484 68 Q N 0.142 119.919 119.800 -0.039 0.000 2.337 68 Q HA 0.263 4.606 4.340 0.005 0.000 0.255 68 Q C 0.641 176.669 176.000 0.047 0.000 0.997 68 Q CA -0.306 55.506 55.803 0.015 0.000 0.925 68 Q CB 1.608 30.375 28.738 0.049 0.000 1.212 68 Q HN 0.099 nan 8.270 nan 0.000 0.436 69 A N 3.631 126.468 122.820 0.028 0.000 1.948 69 A HA -0.213 4.110 4.320 0.005 0.000 0.220 69 A C 1.106 178.711 177.584 0.036 0.000 1.177 69 A CA 1.934 53.985 52.037 0.024 0.000 0.636 69 A CB -0.170 18.835 19.000 0.010 0.000 0.815 69 A HN 0.851 nan 8.150 nan 0.000 0.449 70 D N -2.060 118.370 120.400 0.049 0.000 2.427 70 D HA 0.158 4.801 4.640 0.005 0.000 0.224 70 D C 0.115 176.449 176.300 0.056 0.000 1.157 70 D CA -0.743 53.278 54.000 0.035 0.000 0.828 70 D CB -0.832 39.978 40.800 0.017 0.000 0.974 70 D HN 0.231 nan 8.370 nan 0.000 0.498 71 F N 1.643 121.563 119.950 -0.050 0.000 2.608 71 F HA 0.216 4.745 4.527 0.004 0.000 0.380 71 F C 0.198 175.954 175.800 -0.075 0.000 1.083 71 F CA -0.368 57.599 58.000 -0.057 0.000 1.266 71 F CB 0.506 39.462 39.000 -0.074 0.000 1.076 71 F HN -0.149 nan 8.300 nan 0.000 0.574 72 M N 6.740 125.802 119.600 -0.895 0.000 2.080 72 M HA 0.460 4.943 4.480 0.005 0.000 0.350 72 M C -0.478 175.237 176.300 -0.975 0.000 1.173 72 M CA -0.318 54.556 55.300 -0.710 0.000 1.052 72 M CB 1.076 33.458 32.600 -0.363 0.000 1.577 72 M HN 0.736 nan 8.290 nan 0.000 0.455 73 A N 2.775 125.206 122.820 -0.649 0.000 2.815 73 A HA 0.480 4.803 4.320 0.005 0.000 0.318 73 A C 0.030 177.479 177.584 -0.225 0.000 1.186 73 A CA -0.780 50.938 52.037 -0.531 0.000 0.754 73 A CB 0.384 18.750 19.000 -1.058 0.000 1.151 73 A HN 0.789 nan 8.150 nan 0.000 0.452 74 S N 1.165 116.881 115.700 0.027 0.000 2.525 74 S HA 0.443 4.916 4.470 0.005 0.000 0.285 74 S C 1.220 175.920 174.600 0.167 0.000 1.283 74 S CA 0.586 58.825 58.200 0.065 0.000 1.072 74 S CB 0.640 63.882 63.200 0.071 0.000 0.867 74 S HN 2.389 nan 8.310 nan 0.000 0.492 75 G N 1.526 110.375 108.800 0.082 0.000 2.175 75 G HA2 0.127 4.089 3.960 0.005 0.000 0.244 75 G HA3 0.127 4.089 3.960 0.005 0.000 0.244 75 G C 0.110 175.070 174.900 0.100 0.000 0.982 75 G CA -0.096 45.077 45.100 0.121 0.000 0.641 75 G HN 1.736 nan 8.290 nan 0.000 0.527 76 A N -0.555 122.235 122.820 -0.049 0.000 2.469 76 A HA 0.810 5.132 4.320 0.005 0.000 0.299 76 A C -0.279 177.200 177.584 -0.176 0.000 1.098 76 A CA 0.060 51.997 52.037 -0.167 0.000 0.737 76 A CB 1.415 20.061 19.000 -0.591 0.000 1.312 76 A HN 0.543 nan 8.150 nan 0.000 0.414 77 E N 1.413 121.538 120.200 -0.125 0.000 2.081 77 E HA 0.464 4.817 4.350 0.005 0.000 0.281 77 E C -1.226 175.306 176.600 -0.114 0.000 0.986 77 E CA -0.343 56.000 56.400 -0.094 0.000 0.796 77 E CB 0.822 30.495 29.700 -0.046 0.000 1.085 77 E HN 0.384 nan 8.360 nan 0.000 0.398 78 V N 5.827 125.675 119.914 -0.110 0.000 2.461 78 V HA 0.202 4.325 4.120 0.005 0.000 0.275 78 V C 0.290 176.358 176.094 -0.043 0.000 1.047 78 V CA -0.390 61.868 62.300 -0.070 0.000 0.955 78 V CB 0.870 32.682 31.823 -0.019 0.000 0.988 78 V HN 0.527 nan 8.190 nan 0.000 0.471 79 V N 2.245 122.134 119.914 -0.041 0.000 2.914 79 V HA 0.917 5.040 4.120 0.005 0.000 0.314 79 V C 0.709 176.779 176.094 -0.039 0.000 1.084 79 V CA -0.024 62.254 62.300 -0.037 0.000 0.963 79 V CB 1.867 33.665 31.823 -0.041 0.000 1.025 79 V HN 0.708 nan 8.190 nan 0.000 0.432 80 G N 1.235 110.014 108.800 -0.034 0.000 3.126 80 G HA2 0.442 4.405 3.960 0.005 0.000 0.224 80 G HA3 0.442 4.405 3.960 0.005 0.000 0.224 80 G C 0.442 175.317 174.900 -0.041 0.000 1.142 80 G CA 0.637 45.715 45.100 -0.036 0.000 0.759 80 G HN 1.349 nan 8.290 nan 0.000 0.550 81 S N -1.198 114.475 115.700 -0.045 0.000 2.627 81 S HA 0.507 4.980 4.470 0.005 0.000 0.283 81 S C 0.750 175.306 174.600 -0.073 0.000 1.127 81 S CA -0.731 57.439 58.200 -0.050 0.000 0.863 81 S CB 1.611 64.788 63.200 -0.038 0.000 1.121 81 S HN -0.125 nan 8.310 nan 0.000 0.479 82 L N 1.057 122.223 121.223 -0.095 0.000 2.056 82 L HA -0.097 4.246 4.340 0.005 0.000 0.207 82 L C 2.658 179.411 176.870 -0.195 0.000 1.078 82 L CA 2.561 57.302 54.840 -0.165 0.000 0.749 82 L CB -0.778 41.148 42.059 -0.222 0.000 0.901 82 L HN 1.041 nan 8.230 nan 0.000 0.433 83 E N -0.278 119.837 120.200 -0.141 0.000 2.085 83 E HA -0.277 4.076 4.350 0.005 0.000 0.194 83 E C 1.731 178.285 176.600 -0.077 0.000 0.994 83 E CA 1.567 57.904 56.400 -0.106 0.000 0.801 83 E CB -0.385 29.290 29.700 -0.042 0.000 0.743 83 E HN 0.502 nan 8.360 nan 0.000 0.453 84 E N 0.676 120.839 120.200 -0.062 0.000 2.150 84 E HA -0.117 4.236 4.350 0.005 0.000 0.193 84 E C 2.080 178.650 176.600 -0.049 0.000 0.985 84 E CA 0.965 57.338 56.400 -0.045 0.000 0.814 84 E CB -0.119 29.558 29.700 -0.038 0.000 0.752 84 E HN 0.469 nan 8.360 nan 0.000 0.466 85 A N 0.854 123.633 122.820 -0.068 0.000 1.970 85 A HA -0.014 4.309 4.320 0.005 0.000 0.216 85 A C 1.760 179.309 177.584 -0.059 0.000 1.170 85 A CA 0.585 52.586 52.037 -0.060 0.000 0.645 85 A CB -0.126 18.834 19.000 -0.068 0.000 0.816 85 A HN 0.124 nan 8.150 nan 0.000 0.447 86 L N 1.205 122.371 121.223 -0.095 0.000 2.805 86 L HA 0.074 4.417 4.340 0.005 0.000 0.237 86 L C 1.758 178.600 176.870 -0.048 0.000 1.252 86 L CA 0.507 55.295 54.840 -0.086 0.000 1.064 86 L CB -0.487 41.473 42.059 -0.166 0.000 1.361 86 L HN 0.498 nan 8.230 nan 0.000 0.474 87 T N -4.738 109.798 114.554 -0.031 0.000 2.985 87 T HA 0.007 4.359 4.350 0.005 0.000 0.266 87 T C 1.077 175.775 174.700 -0.004 0.000 1.076 87 T CA 0.055 62.147 62.100 -0.014 0.000 1.135 87 T CB -0.080 68.782 68.868 -0.010 0.000 0.890 87 T HN 0.211 nan 8.240 nan 0.000 0.480 88 S N 3.330 119.030 115.700 0.000 0.000 2.564 88 S HA 0.227 4.700 4.470 0.005 0.000 0.278 88 S C -1.504 173.093 174.600 -0.004 0.000 1.333 88 S CA -1.050 57.157 58.200 0.011 0.000 1.048 88 S CB 1.223 64.442 63.200 0.032 0.000 0.900 88 S HN 0.213 nan 8.310 nan 0.000 0.505 89 P HA -0.072 nan 4.420 nan 0.000 0.218 89 P C 0.100 177.370 177.300 -0.051 0.000 1.148 89 P CA 1.070 64.162 63.100 -0.014 0.000 0.822 89 P CB 0.243 31.945 31.700 0.004 0.000 0.784 90 E N -0.553 119.616 120.200 -0.051 0.000 2.255 90 E HA 0.245 4.598 4.350 0.005 0.000 0.245 90 E C -0.798 175.726 176.600 -0.127 0.000 0.909 90 E CA -0.056 56.257 56.400 -0.146 0.000 0.747 90 E CB 1.172 30.782 29.700 -0.150 0.000 1.215 90 E HN -0.065 nan 8.360 nan 0.000 0.424 91 T N 2.252 116.667 114.554 -0.231 0.000 2.807 91 T HA 0.389 4.742 4.350 0.005 0.000 0.279 91 T C -0.806 173.713 174.700 -0.301 0.000 0.993 91 T CA -0.506 61.516 62.100 -0.131 0.000 0.970 91 T CB 0.819 69.648 68.868 -0.064 0.000 0.950 91 T HN 0.251 nan 8.240 nan 0.000 0.441 92 W N 2.348 123.702 121.300 0.091 0.000 2.361 92 W HA 0.558 5.231 4.660 0.023 0.000 0.314 92 W C -0.608 176.019 176.519 0.180 0.000 1.041 92 W CA -0.809 56.613 57.345 0.129 0.000 1.241 92 W CB 1.159 30.682 29.460 0.105 0.000 1.279 92 W HN 0.323 nan 8.180 nan 0.000 0.436 93 V N 6.435 126.597 119.914 0.413 0.000 2.408 93 V HA 0.056 4.179 4.120 0.005 0.000 0.267 93 V C 0.832 177.249 176.094 0.539 0.000 1.047 93 V CA -0.169 62.353 62.300 0.370 0.000 0.937 93 V CB 0.535 32.548 31.823 0.317 0.000 0.999 93 V HN 0.618 nan 8.190 nan 0.000 0.472 94 I N 2.289 123.102 120.570 0.405 0.000 3.941 94 I HA 0.767 4.940 4.170 0.005 0.000 0.335 94 I C 0.671 176.892 176.117 0.173 0.000 1.402 94 I CA 0.239 61.814 61.300 0.458 0.000 1.112 94 I CB 0.153 38.474 38.000 0.535 0.000 1.043 94 I HN 0.701 nan 8.210 nan 0.000 0.395 95 G N 0.263 108.905 108.800 -0.265 0.000 2.325 95 G HA2 0.264 4.226 3.960 0.005 0.000 0.285 95 G HA3 0.264 4.226 3.960 0.005 0.000 0.285 95 G C -0.306 174.246 174.900 -0.579 0.000 1.303 95 G CA -0.482 44.123 45.100 -0.826 0.000 0.970 95 G HN 0.409 nan 8.290 nan 0.000 0.490 96 G N -1.026 107.542 108.800 -0.385 0.000 2.829 96 G HA2 0.574 4.537 3.960 0.005 0.000 0.173 96 G HA3 0.574 4.537 3.960 0.005 0.000 0.173 96 G C 1.627 176.284 174.900 -0.404 0.000 1.476 96 G CA 0.972 45.837 45.100 -0.392 0.000 1.072 96 G HN 1.843 nan 8.290 nan 0.000 0.577 97 G N -0.485 108.239 108.800 -0.127 0.000 2.476 97 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 97 G HA3 -0.211 3.752 3.960 0.005 0.000 0.218 97 G C 1.760 176.629 174.900 -0.051 0.000 1.164 97 G CA 1.413 46.496 45.100 -0.028 0.000 0.768 97 G HN 0.573 nan 8.290 nan 0.000 0.560 98 Q N -0.346 119.406 119.800 -0.079 0.000 2.050 98 Q HA -0.062 4.281 4.340 0.005 0.000 0.202 98 Q C 2.866 178.829 176.000 -0.062 0.000 0.980 98 Q CA 1.496 57.263 55.803 -0.060 0.000 0.840 98 Q CB -0.293 28.407 28.738 -0.064 0.000 0.898 98 Q HN 0.391 nan 8.270 nan 0.000 0.424 99 V N 0.051 119.890 119.914 -0.125 0.000 2.515 99 V HA -0.251 3.872 4.120 0.005 0.000 0.250 99 V C 1.731 177.802 176.094 -0.039 0.000 1.058 99 V CA 1.626 63.860 62.300 -0.111 0.000 1.064 99 V CB -0.715 31.015 31.823 -0.154 0.000 0.675 99 V HN 0.388 nan 8.190 nan 0.000 0.461 100 Y N 0.451 120.737 120.300 -0.022 0.000 2.145 100 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 100 Y C 2.615 178.494 175.900 -0.036 0.000 1.145 100 Y CA 1.042 59.117 58.100 -0.041 0.000 1.148 100 Y CB -0.403 37.945 38.460 -0.186 0.000 0.981 100 Y HN 0.242 nan 8.280 nan 0.000 0.507 101 A N -0.226 122.659 122.820 0.108 0.000 1.933 101 A HA -0.199 4.124 4.320 0.005 0.000 0.218 101 A C 2.081 179.717 177.584 0.086 0.000 1.175 101 A CA 1.519 53.592 52.037 0.060 0.000 0.628 101 A CB -0.910 18.102 19.000 0.020 0.000 0.814 101 A HN 0.422 nan 8.150 nan 0.000 0.444 102 L N -0.724 120.546 121.223 0.078 0.000 2.056 102 L HA 0.005 4.348 4.340 0.005 0.000 0.207 102 L C 2.564 179.536 176.870 0.169 0.000 1.078 102 L CA 2.054 56.950 54.840 0.092 0.000 0.749 102 L CB -0.468 41.610 42.059 0.032 0.000 0.901 102 L HN 0.338 nan 8.230 nan 0.000 0.433 103 A N -1.647 121.274 122.820 0.169 0.000 2.195 103 A HA 0.075 4.398 4.320 0.005 0.000 0.210 103 A C 2.006 179.793 177.584 0.338 0.000 1.165 103 A CA 0.196 52.378 52.037 0.243 0.000 0.806 103 A CB -0.527 18.560 19.000 0.145 0.000 0.847 103 A HN 0.351 nan 8.150 nan 0.000 0.482 104 L N 1.093 122.477 121.223 0.268 0.000 2.013 104 L HA -0.098 4.244 4.340 0.005 0.000 0.212 104 L C -0.777 176.250 176.870 0.262 0.000 1.073 104 L CA 2.679 57.680 54.840 0.269 0.000 0.753 104 L CB -1.594 40.580 42.059 0.192 0.000 0.890 104 L HN 0.233 nan 8.230 nan 0.000 0.432 105 P HA -0.172 nan 4.420 nan 0.000 0.225 105 P C 0.980 178.196 177.300 -0.141 0.000 1.148 105 P CA 1.442 64.531 63.100 -0.018 0.000 0.779 105 P CB -0.221 31.402 31.700 -0.129 0.000 0.780 106 Y N -0.105 120.232 120.300 0.062 0.000 2.523 106 Y HA 0.315 4.857 4.550 -0.013 0.000 0.279 106 Y C 1.651 177.577 175.900 0.044 0.000 1.139 106 Y CA -0.263 57.858 58.100 0.035 0.000 1.296 106 Y CB -0.631 37.846 38.460 0.029 0.000 1.045 106 Y HN -0.121 nan 8.280 nan 0.000 0.538 107 A N 0.273 123.237 122.820 0.241 0.000 2.354 107 A HA 0.434 4.756 4.320 0.005 0.000 0.269 107 A C 0.986 178.699 177.584 0.215 0.000 1.109 107 A CA 0.291 52.480 52.037 0.255 0.000 0.800 107 A CB 0.099 19.328 19.000 0.383 0.000 1.045 107 A HN 0.352 nan 8.150 nan 0.000 0.489 108 T N -0.755 113.905 114.554 0.176 0.000 3.040 108 T HA 0.371 4.724 4.350 0.005 0.000 0.266 108 T C 0.494 175.401 174.700 0.346 0.000 1.005 108 T CA -0.079 62.068 62.100 0.078 0.000 0.906 108 T CB 0.026 68.896 68.868 0.004 0.000 1.082 108 T HN 0.639 nan 8.240 nan 0.000 0.531 109 R N -0.480 120.308 120.500 0.480 0.000 2.668 109 R HA 0.701 5.043 4.340 0.005 0.000 0.272 109 R C -1.811 174.708 176.300 0.366 0.000 1.019 109 R CA -0.664 55.724 56.100 0.480 0.000 0.894 109 R CB 2.216 32.666 30.300 0.250 0.000 1.228 109 R HN 0.178 nan 8.270 nan 0.000 0.460 110 C N 1.474 120.932 119.300 0.263 0.000 2.551 110 C HA 0.387 4.849 4.460 0.005 0.000 0.332 110 C C -0.859 174.182 174.990 0.085 0.000 1.139 110 C CA -0.805 58.241 59.018 0.046 0.000 1.328 110 C CB 1.763 29.265 27.740 -0.397 0.000 1.903 110 C HN 0.627 nan 8.230 nan 0.000 0.459 111 E N 2.481 122.711 120.200 0.050 0.000 2.102 111 E HA 0.502 4.854 4.350 0.005 0.000 0.263 111 E C -0.953 175.503 176.600 -0.240 0.000 0.894 111 E CA -0.128 56.273 56.400 0.003 0.000 0.746 111 E CB 1.827 31.531 29.700 0.005 0.000 1.129 111 E HN 0.478 nan 8.360 nan 0.000 0.416 112 V N 2.528 122.265 119.914 -0.295 0.000 2.555 112 V HA 0.438 4.561 4.120 0.005 0.000 0.302 112 V C 0.211 176.215 176.094 -0.149 0.000 1.038 112 V CA -0.686 61.291 62.300 -0.540 0.000 0.887 112 V CB 2.124 33.493 31.823 -0.756 0.000 0.991 112 V HN 0.499 nan 8.190 nan 0.000 0.434 113 T N 3.992 118.475 114.554 -0.119 0.000 2.772 113 T HA 0.329 4.682 4.350 0.005 0.000 0.288 113 T C -0.323 174.401 174.700 0.041 0.000 0.994 113 T CA -0.281 61.831 62.100 0.020 0.000 0.951 113 T CB 0.953 69.864 68.868 0.072 0.000 0.933 113 T HN 0.806 nan 8.240 nan 0.000 0.447 114 E N 3.274 123.522 120.200 0.080 0.000 2.174 114 E HA 0.429 4.782 4.350 0.005 0.000 0.282 114 E C -1.016 175.634 176.600 0.084 0.000 0.992 114 E CA -0.640 55.809 56.400 0.081 0.000 0.803 114 E CB 0.836 30.637 29.700 0.169 0.000 1.090 114 E HN 0.297 nan 8.360 nan 0.000 0.396 115 V N 4.555 124.428 119.914 -0.067 0.000 2.350 115 V HA 0.052 4.175 4.120 0.005 0.000 0.276 115 V C 0.011 176.069 176.094 -0.059 0.000 1.028 115 V CA -0.721 61.479 62.300 -0.167 0.000 0.860 115 V CB 1.327 32.684 31.823 -0.778 0.000 0.990 115 V HN 0.697 nan 8.190 nan 0.000 0.453 116 D N 5.138 125.577 120.400 0.066 0.000 2.600 116 D HA 0.207 4.850 4.640 0.005 0.000 0.226 116 D C -0.419 175.820 176.300 -0.101 0.000 1.119 116 D CA 0.360 54.328 54.000 -0.053 0.000 1.051 116 D CB -0.049 40.526 40.800 -0.375 0.000 1.106 116 D HN 0.531 nan 8.370 nan 0.000 0.491 117 I N 0.552 121.069 120.570 -0.087 0.000 2.545 117 I HA 0.495 4.667 4.170 0.005 0.000 0.292 117 I C 0.201 176.307 176.117 -0.018 0.000 1.040 117 I CA -1.056 60.211 61.300 -0.054 0.000 1.068 117 I CB 1.899 39.860 38.000 -0.065 0.000 1.251 117 I HN 0.218 nan 8.210 nan 0.000 0.424 118 G N 7.286 116.087 108.800 0.002 0.000 2.396 118 G HA2 0.431 4.394 3.960 0.005 0.000 0.292 118 G HA3 0.431 4.394 3.960 0.005 0.000 0.292 118 G C -0.917 174.007 174.900 0.040 0.000 1.106 118 G CA -0.061 45.048 45.100 0.016 0.000 1.055 118 G HN 0.422 nan 8.290 nan 0.000 0.424 119 L N 4.889 126.142 121.223 0.050 0.000 2.457 119 L HA 0.369 4.712 4.340 0.005 0.000 0.259 119 L C -2.351 174.560 176.870 0.068 0.000 1.377 119 L CA -1.421 53.465 54.840 0.076 0.000 0.887 119 L CB 1.965 44.098 42.059 0.124 0.000 1.085 119 L HN 0.242 nan 8.230 nan 0.000 0.509 120 P HA 0.108 nan 4.420 nan 0.000 0.265 120 P C -0.475 176.853 177.300 0.046 0.000 1.187 120 P CA 0.136 63.261 63.100 0.042 0.000 0.766 120 P CB 0.406 32.126 31.700 0.032 0.000 0.820 121 R N 2.449 122.973 120.500 0.041 0.000 2.590 121 R HA 0.177 4.520 4.340 0.005 0.000 0.274 121 R C 0.361 176.678 176.300 0.029 0.000 1.061 121 R CA 0.296 56.419 56.100 0.038 0.000 1.081 121 R CB 0.278 30.595 30.300 0.029 0.000 0.984 121 R HN 0.535 nan 8.270 nan 0.000 0.448 122 E N 0.453 120.669 120.200 0.027 0.000 2.299 122 E HA 0.405 4.758 4.350 0.005 0.000 0.265 122 E C -0.906 175.702 176.600 0.013 0.000 0.911 122 E CA -1.043 55.369 56.400 0.020 0.000 0.789 122 E CB 1.943 31.656 29.700 0.021 0.000 1.246 122 E HN 0.637 nan 8.360 nan 0.000 0.427 123 A N 0.615 123.440 122.820 0.009 0.000 2.511 123 A HA 0.437 4.760 4.320 0.005 0.000 0.242 123 A C 1.121 178.706 177.584 0.002 0.000 1.069 123 A CA 0.932 52.972 52.037 0.004 0.000 0.763 123 A CB -0.588 18.414 19.000 0.003 0.000 1.001 123 A HN 0.859 nan 8.150 nan 0.000 0.498 124 G N 2.008 110.807 108.800 -0.002 0.000 2.175 124 G HA2 -0.188 3.775 3.960 0.005 0.000 0.244 124 G HA3 -0.188 3.775 3.960 0.005 0.000 0.244 124 G C -0.019 174.877 174.900 -0.006 0.000 0.982 124 G CA 0.304 45.401 45.100 -0.006 0.000 0.641 124 G HN 0.820 nan 8.290 nan 0.000 0.527 125 D N 0.934 121.334 120.400 0.000 0.000 2.368 125 D HA 0.579 5.221 4.640 0.005 0.000 0.240 125 D C 0.794 177.093 176.300 -0.003 0.000 1.169 125 D CA 0.894 54.897 54.000 0.004 0.000 0.906 125 D CB 1.094 41.907 40.800 0.020 0.000 1.187 125 D HN 0.728 nan 8.370 nan 0.000 0.435 126 A N 1.754 124.572 122.820 -0.003 0.000 2.309 126 A HA 0.595 4.918 4.320 0.005 0.000 0.298 126 A C -0.431 177.157 177.584 0.007 0.000 1.165 126 A CA -0.464 51.569 52.037 -0.007 0.000 0.821 126 A CB 0.280 19.271 19.000 -0.015 0.000 1.102 126 A HN 0.502 nan 8.150 nan 0.000 0.500 127 L N 1.471 122.687 121.223 -0.012 0.000 2.341 127 L HA 0.688 5.031 4.340 0.005 0.000 0.267 127 L C 0.613 177.410 176.870 -0.120 0.000 1.009 127 L CA -0.907 53.911 54.840 -0.037 0.000 0.819 127 L CB 2.048 44.084 42.059 -0.040 0.000 1.323 127 L HN 0.811 nan 8.230 nan 0.000 0.425 128 A N 2.772 125.458 122.820 -0.225 0.000 2.351 128 A HA 0.620 4.942 4.320 0.005 0.000 0.257 128 A C -2.302 174.969 177.584 -0.522 0.000 1.087 128 A CA -1.037 50.633 52.037 -0.612 0.000 0.798 128 A CB -0.312 18.279 19.000 -0.681 0.000 1.033 128 A HN 0.452 nan 8.150 nan 0.000 0.488 129 P HA 0.296 nan 4.420 nan 0.000 0.274 129 P C -0.802 176.299 177.300 -0.332 0.000 1.237 129 P CA -0.172 62.673 63.100 -0.426 0.000 0.793 129 P CB 0.827 32.272 31.700 -0.425 0.000 0.977 130 V N 3.202 123.007 119.914 -0.182 0.000 2.407 130 V HA 0.211 4.334 4.120 0.005 0.000 0.278 130 V C 0.641 176.658 176.094 -0.128 0.000 1.037 130 V CA -0.638 61.582 62.300 -0.133 0.000 0.900 130 V CB 0.870 32.648 31.823 -0.075 0.000 0.983 130 V HN 0.347 nan 8.190 nan 0.000 0.459 131 L N 5.440 126.539 121.223 -0.207 0.000 2.281 131 L HA 0.395 4.738 4.340 0.005 0.000 0.285 131 L C 0.410 177.270 176.870 -0.017 0.000 1.074 131 L CA -0.604 54.087 54.840 -0.250 0.000 0.817 131 L CB 0.958 42.553 42.059 -0.774 0.000 1.168 131 L HN 0.777 nan 8.230 nan 0.000 0.434 132 D N 1.885 122.388 120.400 0.171 0.000 2.469 132 D HA 0.000 4.643 4.640 0.005 0.000 0.278 132 D C 0.639 177.053 176.300 0.190 0.000 1.231 132 D CA -0.436 53.652 54.000 0.147 0.000 1.075 132 D CB 0.598 41.465 40.800 0.111 0.000 1.121 132 D HN 0.266 nan 8.370 nan 0.000 0.571 133 E N -1.253 119.013 120.200 0.110 0.000 2.516 133 E HA -0.053 4.300 4.350 0.005 0.000 0.199 133 E C 1.541 178.171 176.600 0.050 0.000 1.069 133 E CA 0.538 56.990 56.400 0.087 0.000 0.876 133 E CB -0.515 29.215 29.700 0.049 0.000 0.843 133 E HN 0.671 nan 8.360 nan 0.000 0.530 134 T N -3.201 111.359 114.554 0.011 0.000 3.055 134 T HA -0.078 4.274 4.350 0.005 0.000 0.265 134 T C 0.609 175.163 174.700 -0.244 0.000 1.111 134 T CA -0.028 61.975 62.100 -0.161 0.000 1.118 134 T CB -0.206 68.485 68.868 -0.296 0.000 0.909 134 T HN 0.002 nan 8.240 nan 0.000 0.501 135 W N 2.135 123.415 121.300 -0.033 0.000 2.376 135 W HA 0.613 5.278 4.660 0.009 0.000 0.322 135 W C 0.233 176.743 176.519 -0.014 0.000 1.160 135 W CA -1.288 56.041 57.345 -0.026 0.000 1.218 135 W CB 0.839 30.293 29.460 -0.010 0.000 1.205 135 W HN -0.127 nan 8.180 nan 0.000 0.559 136 R N 1.980 122.540 120.500 0.100 0.000 2.494 136 R HA 0.774 5.117 4.340 0.005 0.000 0.305 136 R C 0.144 176.459 176.300 0.026 0.000 0.959 136 R CA -0.712 55.359 56.100 -0.047 0.000 0.864 136 R CB 1.620 31.724 30.300 -0.327 0.000 1.159 136 R HN 0.653 nan 8.270 nan 0.000 0.446 137 G N 1.315 110.169 108.800 0.090 0.000 2.658 137 G HA2 0.537 4.500 3.960 0.005 0.000 0.292 137 G HA3 0.537 4.500 3.960 0.005 0.000 0.292 137 G C -1.295 173.550 174.900 -0.092 0.000 1.320 137 G CA -0.672 44.361 45.100 -0.111 0.000 0.933 137 G HN 0.486 nan 8.290 nan 0.000 0.476 138 E N -0.140 119.956 120.200 -0.173 0.000 2.234 138 E HA 0.521 4.873 4.350 0.005 0.000 0.266 138 E C -0.912 175.528 176.600 -0.267 0.000 0.877 138 E CA -0.640 55.673 56.400 -0.145 0.000 0.758 138 E CB 2.301 31.947 29.700 -0.090 0.000 1.170 138 E HN 0.301 nan 8.360 nan 0.000 0.415 139 T N 1.555 115.918 114.554 -0.319 0.000 2.824 139 T HA 0.564 4.917 4.350 0.005 0.000 0.280 139 T C 0.301 174.706 174.700 -0.491 0.000 0.995 139 T CA -0.814 60.929 62.100 -0.596 0.000 1.009 139 T CB 1.434 69.927 68.868 -0.625 0.000 0.955 139 T HN 0.551 nan 8.240 nan 0.000 0.452 140 G N 1.319 109.774 108.800 -0.575 0.000 2.522 140 G HA2 0.499 4.462 3.960 0.005 0.000 0.304 140 G HA3 0.499 4.462 3.960 0.005 0.000 0.304 140 G C -0.400 174.214 174.900 -0.477 0.000 1.210 140 G CA -0.633 44.213 45.100 -0.424 0.000 0.960 140 G HN 0.520 nan 8.290 nan 0.000 0.497 141 E N -0.528 119.469 120.200 -0.338 0.000 2.373 141 E HA 0.058 4.411 4.350 0.005 0.000 0.267 141 E C -0.463 175.943 176.600 -0.324 0.000 1.032 141 E CA -0.083 56.151 56.400 -0.278 0.000 0.889 141 E CB 0.918 30.524 29.700 -0.156 0.000 0.984 141 E HN 0.418 nan 8.360 nan 0.000 0.425 142 W N 2.124 123.249 121.300 -0.292 0.000 2.181 142 W HA 0.063 4.727 4.660 0.007 0.000 0.335 142 W C 0.950 177.217 176.519 -0.421 0.000 1.310 142 W CA 0.198 57.319 57.345 -0.374 0.000 1.226 142 W CB 0.566 29.827 29.460 -0.332 0.000 1.155 142 W HN 0.150 nan 8.180 nan 0.000 0.565 143 R N 2.221 122.533 120.500 -0.314 0.000 2.795 143 R HA 0.505 4.847 4.340 0.005 0.000 0.275 143 R C -1.532 174.556 176.300 -0.353 0.000 0.981 143 R CA -1.254 54.621 56.100 -0.376 0.000 0.917 143 R CB 1.794 31.740 30.300 -0.589 0.000 1.202 143 R HN 0.285 nan 8.270 nan 0.000 0.469 144 F N 0.648 120.564 119.950 -0.058 0.000 2.408 144 F HA 0.262 4.792 4.527 0.005 0.000 0.344 144 F C 0.969 176.882 175.800 0.188 0.000 1.112 144 F CA -0.041 57.991 58.000 0.055 0.000 1.096 144 F CB 1.967 40.981 39.000 0.023 0.000 1.129 144 F HN 0.377 nan 8.300 nan 0.000 0.486 145 S N 3.265 119.259 115.700 0.490 0.000 2.617 145 S HA 0.281 4.753 4.470 0.005 0.000 0.269 145 S C 1.284 176.034 174.600 0.250 0.000 1.292 145 S CA -0.634 57.794 58.200 0.378 0.000 1.010 145 S CB 0.986 64.345 63.200 0.265 0.000 0.944 145 S HN 0.765 nan 8.310 nan 0.000 0.536 146 R N 1.103 121.701 120.500 0.165 0.000 2.285 146 R HA -0.027 4.315 4.340 0.005 0.000 0.213 146 R C 1.974 178.332 176.300 0.097 0.000 1.068 146 R CA 1.146 57.312 56.100 0.110 0.000 1.004 146 R CB -0.314 30.034 30.300 0.078 0.000 0.873 146 R HN 0.772 nan 8.270 nan 0.000 0.467 147 S N -1.007 114.763 115.700 0.115 0.000 2.603 147 S HA 0.099 4.572 4.470 0.005 0.000 0.220 147 S C 1.442 176.113 174.600 0.119 0.000 0.967 147 S CA 0.454 58.716 58.200 0.104 0.000 0.920 147 S CB 0.536 63.801 63.200 0.107 0.000 0.773 147 S HN 0.479 nan 8.310 nan 0.000 0.529 148 G N 0.715 109.609 108.800 0.156 0.000 2.268 148 G HA2 -0.227 3.735 3.960 0.005 0.000 0.240 148 G HA3 -0.227 3.735 3.960 0.005 0.000 0.240 148 G C -0.016 175.064 174.900 0.300 0.000 1.010 148 G CA 0.143 45.354 45.100 0.185 0.000 0.618 148 G HN 0.537 nan 8.290 nan 0.000 0.516 149 L N 1.508 122.866 121.223 0.224 0.000 2.380 149 L HA 0.460 4.803 4.340 0.005 0.000 0.273 149 L C 1.304 178.260 176.870 0.142 0.000 1.138 149 L CA -0.698 54.234 54.840 0.153 0.000 0.832 149 L CB 0.674 42.782 42.059 0.081 0.000 1.124 149 L HN 0.135 nan 8.230 nan 0.000 0.454 150 R N 2.279 122.716 120.500 -0.104 0.000 2.531 150 R HA 0.456 4.799 4.340 0.005 0.000 0.273 150 R C -1.218 175.183 176.300 0.169 0.000 1.070 150 R CA -0.356 55.571 56.100 -0.289 0.000 1.112 150 R CB 1.287 31.124 30.300 -0.772 0.000 1.049 150 R HN 0.557 nan 8.270 nan 0.000 0.508 151 Y N -1.433 118.991 120.300 0.206 0.000 2.624 151 Y HA 0.568 5.120 4.550 0.004 0.000 0.334 151 Y C -1.339 174.578 175.900 0.028 0.000 1.155 151 Y CA -1.495 56.725 58.100 0.200 0.000 1.046 151 Y CB 1.283 39.751 38.460 0.015 0.000 1.316 151 Y HN 0.665 nan 8.280 nan 0.000 0.457 152 R N 2.371 122.717 120.500 -0.258 0.000 2.739 152 R HA 0.808 5.151 4.340 0.005 0.000 0.271 152 R C -2.190 173.909 176.300 -0.335 0.000 1.010 152 R CA -1.113 54.649 56.100 -0.563 0.000 0.897 152 R CB 2.043 31.653 30.300 -1.150 0.000 1.236 152 R HN 0.774 nan 8.270 nan 0.000 0.466 153 L N 1.697 122.695 121.223 -0.374 0.000 2.325 153 L HA 0.558 4.900 4.340 0.005 0.000 0.278 153 L C -1.075 175.612 176.870 -0.306 0.000 1.023 153 L CA -1.068 53.622 54.840 -0.251 0.000 0.811 153 L CB 1.160 43.046 42.059 -0.287 0.000 1.249 153 L HN 0.555 nan 8.230 nan 0.000 0.431 154 Y N 0.201 120.345 120.300 -0.260 0.000 2.446 154 Y HA 0.436 4.989 4.550 0.004 0.000 0.345 154 Y C -0.018 175.718 175.900 -0.273 0.000 0.984 154 Y CA -0.631 57.268 58.100 -0.335 0.000 1.058 154 Y CB 2.446 40.691 38.460 -0.360 0.000 1.220 154 Y HN 0.405 nan 8.280 nan 0.000 0.455 155 S N 2.774 118.387 115.700 -0.145 0.000 2.707 155 S HA 0.502 4.975 4.470 0.005 0.000 0.312 155 S C -1.473 173.111 174.600 -0.027 0.000 1.116 155 S CA -0.753 57.438 58.200 -0.014 0.000 1.078 155 S CB 0.084 63.304 63.200 0.034 0.000 0.997 155 S HN 0.449 nan 8.310 nan 0.000 0.477 156 Y N 3.317 123.707 120.300 0.150 0.000 2.457 156 Y HA 0.604 5.156 4.550 0.003 0.000 0.333 156 Y C 0.864 177.063 175.900 0.499 0.000 1.119 156 Y CA -0.694 57.547 58.100 0.235 0.000 1.143 156 Y CB 1.234 39.664 38.460 -0.049 0.000 1.230 156 Y HN 0.697 nan 8.280 nan 0.000 0.469 157 H N 0.325 119.801 119.070 0.677 0.000 3.037 157 H HA 0.746 5.303 4.556 0.002 0.000 0.355 157 H C -1.558 173.913 175.328 0.239 0.000 1.263 157 H CA -1.453 54.886 56.048 0.485 0.000 1.129 157 H CB 2.213 32.122 29.762 0.245 0.000 1.861 157 H HN 0.846 nan 8.280 nan 0.000 0.546 158 R N 1.174 121.652 120.500 -0.035 0.000 2.629 158 R HA 0.593 4.936 4.340 0.005 0.000 0.266 158 R C -1.552 174.673 176.300 -0.125 0.000 1.051 158 R CA -0.798 55.144 56.100 -0.264 0.000 0.895 158 R CB 1.561 31.433 30.300 -0.714 0.000 1.246 158 R HN 0.520 nan 8.270 nan 0.000 0.459 159 S N 0.000 115.647 115.700 -0.088 0.000 2.498 159 S HA 0.000 4.473 4.470 0.005 0.000 0.327 159 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 159 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517