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 3be6_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWC DATA SEQUENCE QFLTACRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.611 176.600 0.019 0.000 1.382 19 E CA 0.000 56.413 56.400 0.021 0.000 0.976 19 E CB 0.000 29.710 29.700 0.017 0.000 0.812 20 P HA 0.247 nan 4.420 nan 0.000 0.268 20 P C -1.139 176.156 177.300 -0.008 0.000 1.205 20 P CA -0.446 62.663 63.100 0.015 0.000 0.771 20 P CB 0.608 32.328 31.700 0.033 0.000 0.858 21 V N 2.108 122.013 119.914 -0.015 0.000 3.007 21 V HA 0.491 4.611 4.120 0.000 0.000 0.311 21 V C -0.685 175.398 176.094 -0.018 0.000 1.120 21 V CA -0.515 61.774 62.300 -0.018 0.000 0.980 21 V CB 2.344 34.164 31.823 -0.005 0.000 1.033 21 V HN 0.798 nan 8.190 nan 0.000 0.429 22 Q N 2.015 121.808 119.800 -0.011 0.000 2.456 22 Q HA 0.815 5.155 4.340 0.000 0.000 0.283 22 Q C -1.973 174.051 176.000 0.041 0.000 1.084 22 Q CA -0.890 54.919 55.803 0.010 0.000 0.801 22 Q CB 2.428 31.169 28.738 0.005 0.000 1.434 22 Q HN 0.361 nan 8.270 nan 0.000 0.419 23 V N 2.191 122.136 119.914 0.051 0.000 2.407 23 V HA 0.464 4.584 4.120 0.000 0.000 0.278 23 V C -1.074 175.090 176.094 0.118 0.000 1.037 23 V CA -0.424 61.916 62.300 0.066 0.000 0.900 23 V CB 0.685 32.524 31.823 0.025 0.000 0.983 23 V HN 0.713 nan 8.190 nan 0.000 0.459 24 F N 3.401 123.339 119.950 -0.021 0.000 2.482 24 F HA 0.555 5.082 4.527 0.000 0.000 0.331 24 F C 0.434 176.223 175.800 -0.018 0.000 1.115 24 F CA -0.208 57.780 58.000 -0.020 0.000 0.955 24 F CB 1.815 40.802 39.000 -0.022 0.000 1.136 24 F HN 0.447 nan 8.300 nan 0.000 0.452 25 T N 5.843 120.028 114.554 -0.615 0.000 2.727 25 T HA 0.210 4.560 4.350 0.000 0.000 0.298 25 T C -0.322 174.035 174.700 -0.572 0.000 0.942 25 T CA -0.617 61.228 62.100 -0.426 0.000 0.997 25 T CB 0.214 68.896 68.868 -0.310 0.000 0.917 25 T HN 0.631 nan 8.240 nan 0.000 0.487 26 D N 1.767 122.072 120.400 -0.158 0.000 2.447 26 D HA 0.097 4.738 4.640 0.000 0.000 0.265 26 D C 0.417 176.698 176.300 -0.033 0.000 1.250 26 D CA -0.773 53.246 54.000 0.031 0.000 1.046 26 D CB 0.600 41.524 40.800 0.206 0.000 1.095 26 D HN 0.155 nan 8.370 nan 0.000 0.555 27 D N -0.889 119.522 120.400 0.017 0.000 2.349 27 D HA 0.053 4.693 4.640 0.000 0.000 0.224 27 D C 1.030 177.315 176.300 -0.024 0.000 1.029 27 D CA 0.291 54.281 54.000 -0.017 0.000 0.879 27 D CB 0.041 40.837 40.800 -0.008 0.000 0.906 27 D HN 0.325 nan 8.370 nan 0.000 0.528 28 L N -0.881 120.333 121.223 -0.015 0.000 2.667 28 L HA 0.242 4.582 4.340 0.000 0.000 0.232 28 L C 1.446 178.301 176.870 -0.026 0.000 1.138 28 L CA 0.008 54.836 54.840 -0.020 0.000 0.921 28 L CB 0.253 42.305 42.059 -0.011 0.000 1.180 28 L HN 0.024 nan 8.230 nan 0.000 0.487 29 G N 0.950 109.727 108.800 -0.038 0.000 2.155 29 G HA2 -0.310 3.651 3.960 0.000 0.000 0.257 29 G HA3 -0.310 3.651 3.960 0.000 0.000 0.257 29 G C 0.348 175.225 174.900 -0.039 0.000 0.983 29 G CA -0.049 45.022 45.100 -0.048 0.000 0.676 29 G HN 0.392 nan 8.290 nan 0.000 0.528 30 R N 0.217 120.704 120.500 -0.022 0.000 2.438 30 R HA 0.403 4.743 4.340 0.000 0.000 0.287 30 R C -0.054 176.243 176.300 -0.006 0.000 1.077 30 R CA -0.257 55.839 56.100 -0.006 0.000 1.034 30 R CB 0.544 30.851 30.300 0.012 0.000 0.993 30 R HN -0.049 nan 8.270 nan 0.000 0.459 31 K N 3.194 123.591 120.400 -0.005 0.000 2.266 31 K HA 0.228 4.548 4.320 0.000 0.000 0.274 31 K C -0.770 175.847 176.600 0.028 0.000 1.090 31 K CA -0.376 55.910 56.287 -0.001 0.000 0.925 31 K CB 1.236 33.728 32.500 -0.012 0.000 1.225 31 K HN 0.265 nan 8.250 nan 0.000 0.458 32 V N 2.569 122.524 119.914 0.068 0.000 2.417 32 V HA 0.227 4.347 4.120 0.000 0.000 0.291 32 V C 0.240 176.382 176.094 0.079 0.000 1.024 32 V CA -0.826 61.520 62.300 0.077 0.000 0.861 32 V CB 1.738 33.625 31.823 0.106 0.000 0.985 32 V HN 0.583 nan 8.190 nan 0.000 0.436 33 T N 5.475 120.055 114.554 0.044 0.000 2.737 33 T HA 0.481 4.831 4.350 0.000 0.000 0.296 33 T C -0.048 174.664 174.700 0.021 0.000 0.922 33 T CA -0.106 62.013 62.100 0.032 0.000 1.079 33 T CB 0.727 69.605 68.868 0.017 0.000 0.892 33 T HN 0.735 nan 8.240 nan 0.000 0.514 34 V N 2.310 122.234 119.914 0.016 0.000 3.040 34 V HA 0.769 4.889 4.120 0.000 0.000 0.312 34 V C -2.997 173.080 176.094 -0.029 0.000 1.115 34 V CA -3.448 58.844 62.300 -0.015 0.000 0.998 34 V CB 1.689 33.486 31.823 -0.043 0.000 1.042 34 V HN 0.407 nan 8.190 nan 0.000 0.433 35 P HA 0.240 nan 4.420 nan 0.000 0.267 35 P C 0.671 177.914 177.300 -0.095 0.000 1.200 35 P CA 0.616 63.690 63.100 -0.044 0.000 0.772 35 P CB 0.911 32.596 31.700 -0.024 0.000 0.855 36 A N 2.873 125.612 122.820 -0.135 0.000 1.972 36 A HA -0.150 4.170 4.320 0.000 0.000 0.219 36 A C 0.286 177.523 177.584 -0.580 0.000 1.169 36 A CA 1.589 53.428 52.037 -0.330 0.000 0.635 36 A CB -1.044 17.760 19.000 -0.326 0.000 0.810 36 A HN 0.722 nan 8.150 nan 0.000 0.446 37 H N -0.813 118.251 119.070 -0.010 0.000 2.761 37 H HA 0.311 4.867 4.556 0.000 0.000 0.263 37 H C -2.859 172.459 175.328 -0.018 0.000 1.292 37 H CA -1.740 54.300 56.048 -0.013 0.000 1.540 37 H CB 0.946 30.703 29.762 -0.007 0.000 1.569 37 H HN 0.231 nan 8.280 nan 0.000 0.510 38 P HA 0.040 nan 4.420 nan 0.000 0.271 38 P C 0.199 177.516 177.300 0.027 0.000 1.216 38 P CA -0.479 62.630 63.100 0.016 0.000 0.771 38 P CB 1.846 33.532 31.700 -0.023 0.000 0.864 39 K N 2.148 122.559 120.400 0.019 0.000 2.367 39 K HA 0.145 4.465 4.320 0.000 0.000 0.195 39 K C 0.658 177.262 176.600 0.008 0.000 1.060 39 K CA 0.433 56.729 56.287 0.016 0.000 1.022 39 K CB 0.778 33.288 32.500 0.016 0.000 0.894 39 K HN 0.488 nan 8.250 nan 0.000 0.540 40 R N 1.004 121.505 120.500 0.002 0.000 2.629 40 R HA 0.412 4.752 4.340 0.000 0.000 0.275 40 R C -0.712 175.584 176.300 -0.007 0.000 1.719 40 R CA -0.210 55.890 56.100 -0.000 0.000 1.472 40 R CB 0.802 31.102 30.300 0.000 0.000 1.237 40 R HN -0.054 nan 8.270 nan 0.000 0.589 41 I N 1.966 122.531 120.570 -0.008 0.000 2.365 41 I HA 0.269 4.439 4.170 0.000 0.000 0.291 41 I C 0.182 176.293 176.117 -0.010 0.000 1.004 41 I CA -0.984 60.306 61.300 -0.018 0.000 1.311 41 I CB 1.802 39.786 38.000 -0.027 0.000 1.401 41 I HN 0.038 nan 8.210 nan 0.000 0.491 42 V N 5.138 125.043 119.914 -0.015 0.000 2.398 42 V HA 0.290 4.410 4.120 0.000 0.000 0.286 42 V C 0.111 176.200 176.094 -0.008 0.000 1.026 42 V CA -0.339 61.956 62.300 -0.008 0.000 0.868 42 V CB 1.622 33.435 31.823 -0.017 0.000 0.982 42 V HN 0.800 nan 8.190 nan 0.000 0.443 43 S N 4.522 120.228 115.700 0.010 0.000 2.451 43 S HA 0.541 5.011 4.470 0.000 0.000 0.301 43 S C 0.066 174.690 174.600 0.039 0.000 1.116 43 S CA -0.577 57.633 58.200 0.017 0.000 1.093 43 S CB 1.216 64.430 63.200 0.023 0.000 1.017 43 S HN 0.516 nan 8.310 nan 0.000 0.482 44 L N 4.664 125.902 121.223 0.024 0.000 2.653 44 L HA 0.429 4.769 4.340 0.000 0.000 0.231 44 L C 0.524 177.385 176.870 -0.015 0.000 1.153 44 L CA 0.425 55.276 54.840 0.017 0.000 0.933 44 L CB -0.389 41.659 42.059 -0.018 0.000 1.175 44 L HN 0.733 nan 8.230 nan 0.000 0.473 45 H N -0.694 118.324 119.070 -0.087 0.000 3.083 45 H HA 0.089 4.645 4.556 0.000 0.000 0.339 45 H C -0.090 175.274 175.328 0.060 0.000 1.020 45 H CA -0.337 55.616 56.048 -0.159 0.000 1.360 45 H CB 1.811 31.453 29.762 -0.201 0.000 1.811 45 H HN 0.133 nan 8.280 nan 0.000 0.493 46 D N 4.423 124.775 120.400 -0.079 0.000 2.078 46 D HA -0.176 4.464 4.640 0.000 0.000 0.193 46 D C 1.930 178.198 176.300 -0.053 0.000 0.990 46 D CA 0.858 54.830 54.000 -0.048 0.000 0.827 46 D CB -0.020 40.740 40.800 -0.067 0.000 0.975 46 D HN 0.478 nan 8.370 nan 0.000 0.451 47 L N -0.106 121.067 121.223 -0.084 0.000 2.072 47 L HA -0.088 4.253 4.340 0.000 0.000 0.205 47 L C 1.935 178.880 176.870 0.124 0.000 1.079 47 L CA 1.483 56.360 54.840 0.061 0.000 0.752 47 L CB -0.291 41.835 42.059 0.112 0.000 0.906 47 L HN -0.055 nan 8.230 nan 0.000 0.436 48 D N -0.588 120.011 120.400 0.330 0.000 2.249 48 D HA 0.017 4.657 4.640 0.000 0.000 0.205 48 D C 2.002 178.310 176.300 0.014 0.000 0.962 48 D CA 1.141 55.199 54.000 0.097 0.000 0.860 48 D CB 0.540 41.324 40.800 -0.027 0.000 0.955 48 D HN 0.331 nan 8.370 nan 0.000 0.505 49 I N -0.998 119.599 120.570 0.044 0.000 3.739 49 I HA -0.058 4.112 4.170 0.000 0.000 0.272 49 I C 1.938 178.031 176.117 -0.041 0.000 1.167 49 I CA 0.293 61.577 61.300 -0.027 0.000 1.386 49 I CB 0.046 38.044 38.000 -0.002 0.000 1.490 49 I HN -0.233 nan 8.210 nan 0.000 0.452 50 T N 2.236 116.786 114.554 -0.006 0.000 2.708 50 T HA -0.076 4.274 4.350 0.000 0.000 0.266 50 T C 1.996 176.680 174.700 -0.026 0.000 1.037 50 T CA 1.322 63.412 62.100 -0.017 0.000 1.146 50 T CB -0.056 68.805 68.868 -0.012 0.000 0.865 50 T HN 0.067 nan 8.240 nan 0.000 0.435 51 I N 1.511 122.070 120.570 -0.019 0.000 2.127 51 I HA -0.077 4.093 4.170 0.000 0.000 0.241 51 I C -0.621 175.511 176.117 0.025 0.000 1.075 51 I CA 1.357 62.661 61.300 0.007 0.000 1.334 51 I CB -2.593 35.420 38.000 0.022 0.000 1.040 51 I HN 0.169 nan 8.210 nan 0.000 0.405 52 P HA -0.156 nan 4.420 nan 0.000 0.216 52 P C 2.339 179.583 177.300 -0.094 0.000 1.153 52 P CA 1.390 64.361 63.100 -0.215 0.000 0.858 52 P CB -0.031 31.245 31.700 -0.707 0.000 0.789 53 L N -1.431 119.739 121.223 -0.089 0.000 2.012 53 L HA -0.200 4.140 4.340 0.000 0.000 0.210 53 L C 2.429 179.302 176.870 0.004 0.000 1.073 53 L CA 1.545 56.359 54.840 -0.042 0.000 0.748 53 L CB -0.826 41.207 42.059 -0.042 0.000 0.891 53 L HN -0.051 nan 8.230 nan 0.000 0.431 54 I N -0.437 120.140 120.570 0.012 0.000 2.163 54 I HA -0.301 3.869 4.170 0.000 0.000 0.243 54 I C 2.491 178.640 176.117 0.054 0.000 1.085 54 I CA 1.401 62.715 61.300 0.024 0.000 1.347 54 I CB -0.366 37.642 38.000 0.013 0.000 1.044 54 I HN 0.288 nan 8.210 nan 0.000 0.408 55 E N 0.652 120.914 120.200 0.103 0.000 2.110 55 E HA -0.198 4.152 4.350 0.000 0.000 0.193 55 E C 2.181 178.856 176.600 0.125 0.000 0.988 55 E CA 1.114 57.605 56.400 0.151 0.000 0.804 55 E CB -0.136 29.751 29.700 0.311 0.000 0.745 55 E HN 0.512 nan 8.360 nan 0.000 0.458 56 L N -0.370 120.930 121.223 0.127 0.000 2.552 56 L HA 0.032 4.372 4.340 0.000 0.000 0.227 56 L C 1.406 178.302 176.870 0.044 0.000 1.146 56 L CA 0.500 55.394 54.840 0.090 0.000 0.858 56 L CB -0.058 42.053 42.059 0.086 0.000 0.969 56 L HN 0.298 nan 8.230 nan 0.000 0.451 57 G N 0.381 109.202 108.800 0.035 0.000 2.141 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 57 G C 0.374 175.283 174.900 0.015 0.000 0.982 57 G CA 0.173 45.285 45.100 0.020 0.000 0.662 57 G HN 0.300 nan 8.290 nan 0.000 0.527 58 V N -2.062 117.861 119.914 0.015 0.000 2.454 58 V HA 0.551 4.671 4.120 0.000 0.000 0.255 58 V C -1.738 174.357 176.094 0.002 0.000 1.009 58 V CA -2.013 60.292 62.300 0.008 0.000 1.149 58 V CB 0.941 32.769 31.823 0.008 0.000 1.418 58 V HN 0.166 nan 8.190 nan 0.000 0.567 59 P HA 0.260 nan 4.420 nan 0.000 0.266 59 P C -2.408 174.895 177.300 0.006 0.000 1.195 59 P CA -0.565 62.538 63.100 0.004 0.000 0.768 59 P CB 0.276 31.980 31.700 0.006 0.000 0.838 60 P HA -0.006 nan 4.420 nan 0.000 0.274 60 P C 1.033 178.352 177.300 0.031 0.000 1.237 60 P CA -0.176 62.933 63.100 0.015 0.000 0.793 60 P CB 0.620 32.332 31.700 0.019 0.000 0.977 61 V N -1.751 118.180 119.914 0.028 0.000 3.129 61 V HA 0.393 4.513 4.120 0.000 0.000 0.259 61 V C 0.671 176.799 176.094 0.056 0.000 1.116 61 V CA 1.035 63.357 62.300 0.037 0.000 1.127 61 V CB -1.073 30.763 31.823 0.022 0.000 0.742 61 V HN 0.696 nan 8.190 nan 0.000 0.474 62 A N -0.753 122.101 122.820 0.057 0.000 2.574 62 A HA 0.811 5.131 4.320 0.000 0.000 0.297 62 A C -0.636 177.003 177.584 0.093 0.000 1.062 62 A CA 0.155 52.235 52.037 0.071 0.000 0.686 62 A CB 1.902 20.907 19.000 0.009 0.000 1.285 62 A HN 0.480 nan 8.150 nan 0.000 0.403 63 S N -0.349 115.451 115.700 0.167 0.000 2.541 63 S HA 0.554 5.024 4.470 0.000 0.000 0.271 63 S C -0.668 174.055 174.600 0.207 0.000 1.133 63 S CA -0.483 57.836 58.200 0.197 0.000 0.876 63 S CB 0.911 64.245 63.200 0.222 0.000 1.105 63 S HN 1.438 nan 8.310 nan 0.000 0.470 64 H N 1.805 120.897 119.070 0.037 0.000 2.852 64 H HA 0.546 5.102 4.556 0.000 0.000 0.362 64 H C 0.455 175.912 175.328 0.215 0.000 1.122 64 H CA 1.528 57.578 56.048 0.004 0.000 1.419 64 H CB 0.420 30.156 29.762 -0.044 0.000 1.401 64 H HN 0.832 nan 8.280 nan 0.000 0.609 65 G N 2.614 111.160 108.800 -0.423 0.000 2.619 65 G HA2 0.376 4.336 3.960 0.000 0.000 0.305 65 G HA3 0.376 4.336 3.960 0.000 0.000 0.305 65 G C -1.283 173.367 174.900 -0.416 0.000 1.330 65 G CA -1.136 43.842 45.100 -0.203 0.000 0.789 65 G HN 0.573 nan 8.290 nan 0.000 0.487 66 R N -0.476 119.700 120.500 -0.540 0.000 2.674 66 R HA 0.793 5.133 4.340 0.000 0.000 0.266 66 R C -0.803 175.235 176.300 -0.436 0.000 1.016 66 R CA -0.495 55.243 56.100 -0.604 0.000 1.062 66 R CB 1.053 30.721 30.300 -1.054 0.000 1.142 66 R HN 0.482 nan 8.270 nan 0.000 0.517 67 T N 1.941 116.399 114.554 -0.160 0.000 2.881 67 T HA 0.464 4.814 4.350 0.000 0.000 0.290 67 T C 0.012 174.731 174.700 0.031 0.000 1.000 67 T CA -0.764 61.326 62.100 -0.017 0.000 0.978 67 T CB 1.881 70.817 68.868 0.113 0.000 0.997 67 T HN 0.244 nan 8.240 nan 0.000 0.443 68 R N 2.635 123.158 120.500 0.038 0.000 2.532 68 R HA 0.312 4.652 4.340 0.000 0.000 0.272 68 R C -1.683 174.614 176.300 -0.005 0.000 1.032 68 R CA -2.027 54.109 56.100 0.059 0.000 1.089 68 R CB 0.252 30.593 30.300 0.068 0.000 1.098 68 R HN 0.309 nan 8.270 nan 0.000 0.526 69 P HA -0.179 nan 4.420 nan 0.000 0.220 69 P C 0.300 177.587 177.300 -0.023 0.000 1.144 69 P CA 1.267 64.366 63.100 -0.002 0.000 0.800 69 P CB 0.085 31.789 31.700 0.007 0.000 0.772 70 D N -1.910 118.467 120.400 -0.038 0.000 2.349 70 D HA 0.061 4.701 4.640 0.000 0.000 0.224 70 D C 1.433 177.676 176.300 -0.095 0.000 1.029 70 D CA 0.687 54.655 54.000 -0.054 0.000 0.879 70 D CB -0.887 39.885 40.800 -0.048 0.000 0.906 70 D HN 0.222 nan 8.370 nan 0.000 0.528 71 G N 0.134 108.852 108.800 -0.137 0.000 2.175 71 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 71 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 71 G C 0.379 174.952 174.900 -0.545 0.000 0.982 71 G CA 0.367 45.320 45.100 -0.246 0.000 0.641 71 G HN 0.832 nan 8.290 nan 0.000 0.527 72 S N 0.835 116.298 115.700 -0.395 0.000 2.585 72 S HA 0.656 5.126 4.470 0.000 0.000 0.273 72 S C -0.038 174.242 174.600 -0.533 0.000 1.339 72 S CA -0.338 57.614 58.200 -0.414 0.000 1.028 72 S CB 1.208 64.321 63.200 -0.145 0.000 0.906 72 S HN 0.451 nan 8.310 nan 0.000 0.528 73 H N 1.173 120.152 119.070 -0.151 0.000 2.690 73 H HA 0.689 5.245 4.556 0.000 0.000 0.368 73 H C -0.697 174.742 175.328 0.185 0.000 1.150 73 H CA -0.686 55.177 56.048 -0.309 0.000 1.174 73 H CB 1.575 30.660 29.762 -1.129 0.000 1.684 73 H HN 0.807 nan 8.280 nan 0.000 0.538 74 F N -0.811 119.275 119.950 0.227 0.000 2.654 74 F HA 0.518 5.045 4.527 0.000 0.000 0.308 74 F C -1.459 174.362 175.800 0.034 0.000 1.108 74 F CA -1.209 56.885 58.000 0.158 0.000 0.957 74 F CB 0.790 39.797 39.000 0.013 0.000 1.309 74 F HN 0.277 nan 8.300 nan 0.000 0.446 75 I N 3.288 123.736 120.570 -0.203 0.000 2.379 75 I HA 0.274 4.444 4.170 0.000 0.000 0.290 75 I C 0.574 176.703 176.117 0.021 0.000 1.063 75 I CA -0.402 60.732 61.300 -0.277 0.000 1.351 75 I CB 0.878 38.611 38.000 -0.446 0.000 1.410 75 I HN 0.683 nan 8.210 nan 0.000 0.505 76 R N 5.798 126.284 120.500 -0.023 0.000 2.502 76 R HA -0.015 4.325 4.340 0.000 0.000 0.292 76 R C 1.138 177.486 176.300 0.080 0.000 0.998 76 R CA 1.097 57.284 56.100 0.145 0.000 1.056 76 R CB 0.322 30.652 30.300 0.049 0.000 0.939 76 R HN 0.965 nan 8.270 nan 0.000 0.411 77 S N 0.893 116.651 115.700 0.097 0.000 3.146 77 S HA -0.224 4.246 4.470 0.000 0.000 0.285 77 S C 1.240 175.841 174.600 0.002 0.000 1.293 77 S CA 1.071 59.285 58.200 0.023 0.000 1.137 77 S CB -2.124 61.074 63.200 -0.002 0.000 1.357 77 S HN 0.939 nan 8.310 nan 0.000 0.678 78 G N 1.772 110.572 108.800 -0.001 0.000 2.511 78 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 78 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 78 G C 1.694 176.574 174.900 -0.033 0.000 1.218 78 G CA 1.788 46.863 45.100 -0.041 0.000 0.788 78 G HN 1.607 nan 8.290 nan 0.000 0.560 79 A N 0.142 122.944 122.820 -0.030 0.000 1.877 79 A HA 0.066 4.386 4.320 0.000 0.000 0.216 79 A C 2.405 179.975 177.584 -0.022 0.000 1.186 79 A CA 1.770 53.790 52.037 -0.029 0.000 0.620 79 A CB -0.535 18.445 19.000 -0.034 0.000 0.822 79 A HN 0.429 nan 8.150 nan 0.000 0.443 80 L N -0.600 120.608 121.223 -0.025 0.000 2.042 80 L HA -0.084 4.256 4.340 0.000 0.000 0.210 80 L C 2.091 178.953 176.870 -0.013 0.000 1.076 80 L CA 1.838 56.665 54.840 -0.023 0.000 0.749 80 L CB -0.263 41.777 42.059 -0.032 0.000 0.893 80 L HN 0.407 nan 8.230 nan 0.000 0.432 81 L N -2.177 119.040 121.223 -0.009 0.000 2.515 81 L HA 0.099 4.439 4.340 0.000 0.000 0.223 81 L C 1.659 178.537 176.870 0.012 0.000 1.079 81 L CA 0.965 55.806 54.840 0.002 0.000 0.857 81 L CB -0.249 41.813 42.059 0.004 0.000 1.050 81 L HN 0.460 nan 8.230 nan 0.000 0.476 82 T N -6.152 108.404 114.554 0.004 0.000 2.993 82 T HA 0.248 4.599 4.350 0.000 0.000 0.260 82 T C 1.380 176.079 174.700 -0.001 0.000 0.939 82 T CA 0.592 62.697 62.100 0.008 0.000 0.886 82 T CB 1.031 69.904 68.868 0.008 0.000 1.209 82 T HN 0.224 nan 8.240 nan 0.000 0.518 83 G N 1.149 109.944 108.800 -0.009 0.000 2.159 83 G HA2 -0.204 3.756 3.960 0.000 0.000 0.256 83 G HA3 -0.204 3.756 3.960 0.000 0.000 0.256 83 G C -0.020 174.869 174.900 -0.017 0.000 0.977 83 G CA 0.099 45.193 45.100 -0.010 0.000 0.652 83 G HN 0.900 nan 8.290 nan 0.000 0.531 84 V N 0.819 120.715 119.914 -0.029 0.000 2.398 84 V HA 0.752 4.872 4.120 0.000 0.000 0.286 84 V C -0.113 175.927 176.094 -0.090 0.000 1.026 84 V CA -0.507 61.766 62.300 -0.045 0.000 0.868 84 V CB 1.815 33.612 31.823 -0.043 0.000 0.982 84 V HN 0.320 nan 8.190 nan 0.000 0.443 85 D N 1.754 122.099 120.400 -0.092 0.000 2.652 85 D HA 0.433 5.073 4.640 0.000 0.000 0.285 85 D C 0.485 176.716 176.300 -0.113 0.000 1.173 85 D CA -0.621 53.279 54.000 -0.166 0.000 0.981 85 D CB 1.753 42.517 40.800 -0.061 0.000 1.440 85 D HN 0.168 nan 8.370 nan 0.000 0.485 86 F N 0.668 120.655 119.950 0.061 0.000 2.216 86 F HA -0.074 4.453 4.527 0.000 0.000 0.300 86 F C 2.034 177.861 175.800 0.045 0.000 1.085 86 F CA 1.175 59.210 58.000 0.058 0.000 1.326 86 F CB -0.449 38.590 39.000 0.065 0.000 1.027 86 F HN 0.352 nan 8.300 nan 0.000 0.497 87 D N -0.845 119.678 120.400 0.206 0.000 2.347 87 D HA -0.105 4.535 4.640 0.000 0.000 0.215 87 D C 0.865 177.213 176.300 0.079 0.000 0.976 87 D CA 0.701 54.776 54.000 0.126 0.000 0.884 87 D CB -0.899 39.956 40.800 0.092 0.000 0.915 87 D HN 0.390 nan 8.370 nan 0.000 0.526 88 N N -0.143 118.597 118.700 0.066 0.000 2.241 88 N HA 0.018 4.758 4.740 0.000 0.000 0.238 88 N C -0.552 174.983 175.510 0.042 0.000 1.244 88 N CA -0.259 52.816 53.050 0.042 0.000 0.880 88 N CB 0.346 38.847 38.487 0.023 0.000 1.179 88 N HN 0.166 nan 8.380 nan 0.000 0.513 89 S N -1.016 114.722 115.700 0.064 0.000 2.685 89 S HA 0.459 4.930 4.470 0.000 0.000 0.282 89 S C 0.284 174.935 174.600 0.085 0.000 1.159 89 S CA -0.150 58.086 58.200 0.061 0.000 0.833 89 S CB 0.994 64.221 63.200 0.046 0.000 1.151 89 S HN 0.118 nan 8.310 nan 0.000 0.485 90 S N -0.060 115.684 115.700 0.073 0.000 2.605 90 S HA 0.328 4.798 4.470 0.000 0.000 0.217 90 S C 0.386 175.047 174.600 0.102 0.000 0.958 90 S CA -0.549 57.697 58.200 0.076 0.000 0.919 90 S CB -0.946 62.284 63.200 0.050 0.000 0.780 90 S HN 0.634 nan 8.310 nan 0.000 0.507 91 I N 2.890 123.545 120.570 0.142 0.000 2.587 91 I HA 0.234 4.404 4.170 0.000 0.000 0.284 91 I C 0.837 177.133 176.117 0.299 0.000 1.134 91 I CA -0.338 61.081 61.300 0.199 0.000 1.410 91 I CB 0.369 38.484 38.000 0.192 0.000 1.392 91 I HN 0.280 nan 8.210 nan 0.000 0.545 92 A N 7.385 130.311 122.820 0.176 0.000 2.363 92 A HA 0.316 4.636 4.320 0.000 0.000 0.270 92 A C -0.534 177.052 177.584 0.004 0.000 1.121 92 A CA -0.327 51.755 52.037 0.075 0.000 0.800 92 A CB 0.274 19.278 19.000 0.008 0.000 1.052 92 A HN 0.596 nan 8.150 nan 0.000 0.493 93 F N 3.811 123.459 119.950 -0.503 0.000 2.438 93 F HA 0.409 4.936 4.527 0.000 0.000 0.356 93 F C 0.970 176.508 175.800 -0.437 0.000 1.099 93 F CA -0.628 56.860 58.000 -0.854 0.000 1.185 93 F CB 0.733 38.880 39.000 -1.421 0.000 1.115 93 F HN 0.537 nan 8.300 nan 0.000 0.526 94 I N 2.903 122.857 120.570 -1.026 0.000 4.082 94 I HA 0.658 4.828 4.170 0.000 0.000 0.337 94 I C 0.466 176.026 176.117 -0.929 0.000 1.352 94 I CA 0.284 61.133 61.300 -0.752 0.000 1.097 94 I CB -0.198 37.599 38.000 -0.338 0.000 1.048 94 I HN 0.780 nan 8.210 nan 0.000 0.393 95 G N 0.608 108.351 108.800 -1.761 0.000 2.357 95 G HA2 0.005 3.965 3.960 0.000 0.000 0.643 95 G HA3 0.005 3.965 3.960 0.000 0.000 0.643 95 G C -0.330 174.296 174.900 -0.458 0.000 1.358 95 G CA -0.072 44.447 45.100 -0.968 0.000 0.986 95 G HN 0.013 nan 8.290 nan 0.000 0.620 96 T N 0.032 114.557 114.554 -0.048 0.000 3.151 96 T HA 0.513 4.864 4.350 0.000 0.000 0.239 96 T C 2.418 177.212 174.700 0.157 0.000 0.979 96 T CA 2.130 64.257 62.100 0.045 0.000 1.194 96 T CB -0.140 68.785 68.868 0.095 0.000 0.982 96 T HN 1.345 nan 8.240 nan 0.000 0.428 97 A N 2.637 125.513 122.820 0.093 0.000 2.250 97 A HA 0.237 4.557 4.320 0.000 0.000 0.222 97 A C 0.474 178.083 177.584 0.041 0.000 1.768 97 A CA 0.332 52.415 52.037 0.077 0.000 0.660 97 A CB -0.738 18.297 19.000 0.058 0.000 1.318 97 A HN 0.543 nan 8.150 nan 0.000 0.527 98 D N 0.805 121.213 120.400 0.013 0.000 2.348 98 D HA 0.273 4.913 4.640 0.000 0.000 0.253 98 D C -0.368 175.900 176.300 -0.054 0.000 1.161 98 D CA -0.274 53.718 54.000 -0.014 0.000 0.876 98 D CB 0.634 41.426 40.800 -0.013 0.000 1.160 98 D HN 0.074 nan 8.370 nan 0.000 0.459 99 I N 1.832 122.366 120.570 -0.061 0.000 2.474 99 I HA 0.026 4.196 4.170 0.000 0.000 0.287 99 I C 0.674 176.722 176.117 -0.116 0.000 1.048 99 I CA -0.364 60.871 61.300 -0.108 0.000 1.383 99 I CB 0.593 38.545 38.000 -0.079 0.000 1.412 99 I HN 0.457 nan 8.210 nan 0.000 0.531 100 D N 6.758 127.056 120.400 -0.170 0.000 2.383 100 D HA 0.061 4.701 4.640 0.000 0.000 0.245 100 D C 1.245 177.479 176.300 -0.110 0.000 1.263 100 D CA -0.258 53.659 54.000 -0.139 0.000 0.936 100 D CB 0.605 41.296 40.800 -0.180 0.000 1.053 100 D HN 0.212 nan 8.370 nan 0.000 0.507 101 I N 3.008 123.532 120.570 -0.076 0.000 2.208 101 I HA -0.213 3.957 4.170 0.000 0.000 0.245 101 I C 2.093 178.177 176.117 -0.055 0.000 1.097 101 I CA 0.986 62.250 61.300 -0.059 0.000 1.363 101 I CB -0.783 37.191 38.000 -0.043 0.000 1.051 101 I HN 0.571 nan 8.210 nan 0.000 0.413 102 E N 0.903 121.071 120.200 -0.053 0.000 2.085 102 E HA -0.220 4.130 4.350 0.000 0.000 0.194 102 E C 2.296 178.865 176.600 -0.053 0.000 0.994 102 E CA 1.518 57.891 56.400 -0.046 0.000 0.801 102 E CB 0.056 29.732 29.700 -0.040 0.000 0.743 102 E HN 0.463 nan 8.360 nan 0.000 0.453 103 A N 0.667 123.442 122.820 -0.074 0.000 1.930 103 A HA -0.140 4.180 4.320 0.000 0.000 0.217 103 A C 2.103 179.643 177.584 -0.073 0.000 1.175 103 A CA 1.097 53.083 52.037 -0.085 0.000 0.627 103 A CB -0.490 18.428 19.000 -0.137 0.000 0.815 103 A HN 0.296 nan 8.150 nan 0.000 0.443 104 I N -0.547 119.978 120.570 -0.074 0.000 2.142 104 I HA -0.210 3.960 4.170 0.000 0.000 0.240 104 I C 2.358 178.452 176.117 -0.039 0.000 1.078 104 I CA 1.163 62.430 61.300 -0.056 0.000 1.343 104 I CB -0.477 37.491 38.000 -0.054 0.000 1.046 104 I HN 0.141 nan 8.210 nan 0.000 0.405 105 V N 1.296 121.188 119.914 -0.037 0.000 2.287 105 V HA -0.342 3.778 4.120 0.000 0.000 0.248 105 V C 2.744 178.824 176.094 -0.024 0.000 1.053 105 V CA 2.144 64.427 62.300 -0.027 0.000 1.027 105 V CB -1.090 30.718 31.823 -0.025 0.000 0.646 105 V HN 0.530 nan 8.190 nan 0.000 0.447 106 A N -0.202 122.602 122.820 -0.027 0.000 2.024 106 A HA -0.079 4.241 4.320 0.000 0.000 0.220 106 A C 2.273 179.847 177.584 -0.017 0.000 1.164 106 A CA 1.868 53.893 52.037 -0.021 0.000 0.643 106 A CB -0.593 18.392 19.000 -0.025 0.000 0.806 106 A HN 0.621 nan 8.150 nan 0.000 0.451 107 A N -0.845 121.963 122.820 -0.020 0.000 2.206 107 A HA 0.165 4.485 4.320 0.000 0.000 0.211 107 A C 0.961 178.540 177.584 -0.009 0.000 1.158 107 A CA 0.697 52.727 52.037 -0.012 0.000 0.761 107 A CB -0.449 18.543 19.000 -0.014 0.000 0.801 107 A HN 0.493 nan 8.150 nan 0.000 0.473 108 K N -0.765 119.628 120.400 -0.011 0.000 3.689 108 K HA -0.129 4.191 4.320 0.000 0.000 0.276 108 K C -2.572 174.023 176.600 -0.008 0.000 0.932 108 K CA 0.593 56.874 56.287 -0.009 0.000 0.758 108 K CB -1.610 30.887 32.500 -0.006 0.000 1.500 108 K HN 0.482 nan 8.250 nan 0.000 0.448 109 P HA 0.024 nan 4.420 nan 0.000 0.274 109 P C -0.028 177.265 177.300 -0.012 0.000 1.231 109 P CA 0.078 63.171 63.100 -0.012 0.000 0.790 109 P CB 0.707 32.396 31.700 -0.017 0.000 0.951 110 D N 0.609 121.001 120.400 -0.013 0.000 2.369 110 D HA 0.206 4.846 4.640 0.000 0.000 0.211 110 D C 0.073 176.359 176.300 -0.023 0.000 1.077 110 D CA 0.023 54.014 54.000 -0.014 0.000 0.842 110 D CB -0.139 40.656 40.800 -0.008 0.000 0.947 110 D HN 0.154 nan 8.370 nan 0.000 0.509 111 L N 0.100 121.306 121.223 -0.029 0.000 2.565 111 L HA 0.480 4.821 4.340 0.000 0.000 0.261 111 L C -2.088 174.757 176.870 -0.041 0.000 0.932 111 L CA -0.736 54.078 54.840 -0.043 0.000 0.878 111 L CB 2.081 44.102 42.059 -0.064 0.000 1.333 111 L HN -0.069 nan 8.230 nan 0.000 0.409 112 I N 5.700 126.245 120.570 -0.041 0.000 2.406 112 I HA 0.509 4.679 4.170 0.000 0.000 0.290 112 I C -0.663 175.427 176.117 -0.045 0.000 0.999 112 I CA -0.450 60.828 61.300 -0.037 0.000 1.124 112 I CB 1.758 39.741 38.000 -0.028 0.000 1.289 112 I HN 0.458 nan 8.210 nan 0.000 0.441 113 I N 5.211 125.754 120.570 -0.045 0.000 2.406 113 I HA 0.443 4.614 4.170 0.000 0.000 0.290 113 I C 0.089 176.188 176.117 -0.030 0.000 0.999 113 I CA -0.182 61.089 61.300 -0.049 0.000 1.124 113 I CB 1.963 39.922 38.000 -0.069 0.000 1.289 113 I HN 0.523 nan 8.210 nan 0.000 0.441 114 T N 4.417 118.956 114.554 -0.026 0.000 2.742 114 T HA 0.704 5.054 4.350 0.000 0.000 0.282 114 T C -1.467 173.216 174.700 -0.029 0.000 1.025 114 T CA -0.426 61.659 62.100 -0.025 0.000 1.020 114 T CB 1.802 70.654 68.868 -0.026 0.000 1.317 114 T HN 0.751 nan 8.240 nan 0.000 0.538 115 E N -0.310 119.863 120.200 -0.045 0.000 2.413 115 E HA 0.506 4.856 4.350 0.000 0.000 0.277 115 E C -2.598 173.963 176.600 -0.065 0.000 0.958 115 E CA -1.646 54.720 56.400 -0.056 0.000 0.779 115 E CB 0.884 30.537 29.700 -0.078 0.000 1.278 115 E HN 0.161 nan 8.360 nan 0.000 0.456 116 P HA -0.170 nan 4.420 nan 0.000 0.219 116 P C 0.953 178.213 177.300 -0.066 0.000 1.146 116 P CA 1.921 64.982 63.100 -0.065 0.000 0.808 116 P CB -0.009 31.646 31.700 -0.076 0.000 0.779 117 T N -4.469 110.035 114.554 -0.083 0.000 3.088 117 T HA 0.072 4.423 4.350 0.000 0.000 0.259 117 T C 1.029 175.692 174.700 -0.061 0.000 1.122 117 T CA -0.007 62.050 62.100 -0.072 0.000 1.095 117 T CB -0.307 68.512 68.868 -0.082 0.000 0.930 117 T HN -0.131 nan 8.240 nan 0.000 0.508 118 R N 3.228 123.688 120.500 -0.067 0.000 2.641 118 R HA 0.258 4.598 4.340 0.000 0.000 0.269 118 R C 1.097 177.376 176.300 -0.034 0.000 1.074 118 R CA -0.190 55.879 56.100 -0.052 0.000 1.133 118 R CB 0.109 30.374 30.300 -0.058 0.000 1.029 118 R HN 0.522 nan 8.270 nan 0.000 0.488 119 N N -0.940 117.746 118.700 -0.024 0.000 2.184 119 N HA -0.028 4.712 4.740 0.000 0.000 0.206 119 N C -0.741 174.758 175.510 -0.018 0.000 1.151 119 N CA -0.195 52.845 53.050 -0.017 0.000 0.878 119 N CB 0.319 38.801 38.487 -0.009 0.000 1.014 119 N HN 0.237 nan 8.380 nan 0.000 0.512 120 T N 3.443 117.984 114.554 -0.022 0.000 2.799 120 T HA 0.240 4.590 4.350 0.000 0.000 0.296 120 T C -2.472 172.215 174.700 -0.021 0.000 0.947 120 T CA -0.606 61.480 62.100 -0.023 0.000 1.141 120 T CB 0.927 69.779 68.868 -0.028 0.000 0.891 120 T HN 0.156 nan 8.240 nan 0.000 0.533 121 P HA 0.135 nan 4.420 nan 0.000 0.264 121 P C 1.055 178.345 177.300 -0.017 0.000 1.193 121 P CA -0.428 62.662 63.100 -0.017 0.000 0.763 121 P CB 0.387 32.078 31.700 -0.015 0.000 0.810 122 I N 2.339 122.900 120.570 -0.015 0.000 2.208 122 I HA -0.214 3.956 4.170 0.000 0.000 0.245 122 I C 1.875 177.985 176.117 -0.011 0.000 1.097 122 I CA 1.703 62.995 61.300 -0.012 0.000 1.363 122 I CB -0.946 37.048 38.000 -0.010 0.000 1.051 122 I HN 0.552 nan 8.210 nan 0.000 0.413 123 E N 0.275 120.468 120.200 -0.011 0.000 2.160 123 E HA -0.253 4.097 4.350 0.000 0.000 0.195 123 E C 2.313 178.906 176.600 -0.011 0.000 0.991 123 E CA 0.999 57.393 56.400 -0.010 0.000 0.810 123 E CB -0.055 29.640 29.700 -0.010 0.000 0.742 123 E HN 0.417 nan 8.360 nan 0.000 0.466 124 R N 0.694 121.186 120.500 -0.013 0.000 2.062 124 R HA -0.071 4.269 4.340 0.000 0.000 0.229 124 R C 2.439 178.729 176.300 -0.016 0.000 1.128 124 R CA 0.704 56.795 56.100 -0.015 0.000 0.960 124 R CB -0.149 30.141 30.300 -0.018 0.000 0.855 124 R HN 0.096 nan 8.270 nan 0.000 0.432 125 L N 1.370 122.582 121.223 -0.017 0.000 2.042 125 L HA -0.203 4.137 4.340 0.000 0.000 0.210 125 L C 2.492 179.353 176.870 -0.015 0.000 1.076 125 L CA 1.986 56.816 54.840 -0.018 0.000 0.749 125 L CB -0.681 41.367 42.059 -0.019 0.000 0.893 125 L HN 0.449 nan 8.230 nan 0.000 0.432 126 E N 0.436 120.629 120.200 -0.011 0.000 2.338 126 E HA -0.221 4.129 4.350 0.000 0.000 0.197 126 E C 1.830 178.425 176.600 -0.008 0.000 1.007 126 E CA 0.831 57.226 56.400 -0.008 0.000 0.849 126 E CB -0.162 29.535 29.700 -0.004 0.000 0.774 126 E HN 0.464 nan 8.360 nan 0.000 0.506 127 K N 0.482 120.876 120.400 -0.010 0.000 2.211 127 K HA -0.014 4.306 4.320 0.000 0.000 0.203 127 K C 1.991 178.585 176.600 -0.011 0.000 1.050 127 K CA 1.098 57.379 56.287 -0.010 0.000 0.945 127 K CB 0.004 32.498 32.500 -0.011 0.000 0.732 127 K HN 0.256 nan 8.250 nan 0.000 0.451 128 I N 0.384 120.946 120.570 -0.013 0.000 2.339 128 I HA -0.065 4.105 4.170 0.000 0.000 0.245 128 I C 0.835 176.944 176.117 -0.013 0.000 1.096 128 I CA 0.227 61.518 61.300 -0.015 0.000 1.408 128 I CB 0.197 38.185 38.000 -0.019 0.000 1.092 128 I HN 0.006 nan 8.210 nan 0.000 0.423 129 A N -0.534 122.278 122.820 -0.013 0.000 2.601 129 A HA 0.578 4.899 4.320 0.000 0.000 0.291 129 A C -2.747 174.829 177.584 -0.012 0.000 1.075 129 A CA -1.033 50.996 52.037 -0.013 0.000 0.671 129 A CB 0.234 19.224 19.000 -0.016 0.000 1.277 129 A HN -0.204 nan 8.150 nan 0.000 0.417 130 P HA 0.239 nan 4.420 nan 0.000 0.261 130 P C -0.465 176.826 177.300 -0.014 0.000 1.183 130 P CA 0.902 63.998 63.100 -0.008 0.000 0.761 130 P CB 0.411 32.105 31.700 -0.010 0.000 0.785 131 T N 2.679 117.230 114.554 -0.005 0.000 2.848 131 T HA 0.532 4.883 4.350 0.000 0.000 0.285 131 T C -0.339 174.367 174.700 0.010 0.000 0.995 131 T CA -0.523 61.573 62.100 -0.008 0.000 0.970 131 T CB 1.161 70.024 68.868 -0.008 0.000 0.976 131 T HN 0.230 nan 8.240 nan 0.000 0.441 132 V N 0.244 120.159 119.914 0.002 0.000 2.735 132 V HA 0.906 5.026 4.120 0.000 0.000 0.310 132 V C -0.263 175.851 176.094 0.033 0.000 1.061 132 V CA -0.828 61.499 62.300 0.046 0.000 0.913 132 V CB 2.005 33.851 31.823 0.038 0.000 1.005 132 V HN 0.778 nan 8.190 nan 0.000 0.428 133 S N 4.632 120.368 115.700 0.060 0.000 2.449 133 S HA 0.789 5.260 4.470 0.000 0.000 0.310 133 S C -0.694 173.942 174.600 0.059 0.000 1.096 133 S CA -0.666 57.553 58.200 0.033 0.000 1.095 133 S CB 0.543 63.749 63.200 0.010 0.000 1.007 133 S HN 0.665 nan 8.310 nan 0.000 0.474 134 I N 3.986 124.578 120.570 0.036 0.000 2.474 134 I HA 0.454 4.624 4.170 0.000 0.000 0.294 134 I C -0.523 175.599 176.117 0.008 0.000 1.005 134 I CA -0.720 60.609 61.300 0.049 0.000 1.113 134 I CB 1.843 39.875 38.000 0.054 0.000 1.289 134 I HN 0.611 nan 8.210 nan 0.000 0.436 135 D N 4.652 125.049 120.400 -0.004 0.000 2.481 135 D HA 0.184 4.824 4.640 0.000 0.000 0.246 135 D C 1.217 177.480 176.300 -0.063 0.000 1.109 135 D CA -0.255 53.703 54.000 -0.068 0.000 0.845 135 D CB 0.955 41.697 40.800 -0.097 0.000 1.160 135 D HN 0.559 nan 8.370 nan 0.000 0.534 136 H N 3.559 122.605 119.070 -0.040 0.000 2.545 136 H HA -0.005 4.551 4.556 0.000 0.000 0.282 136 H C 1.134 176.448 175.328 -0.025 0.000 1.020 136 H CA 0.354 56.385 56.048 -0.029 0.000 1.243 136 H CB 0.231 29.971 29.762 -0.037 0.000 1.377 136 H HN 0.394 nan 8.280 nan 0.000 0.581 137 L N 0.617 121.611 121.223 -0.382 0.000 2.275 137 L HA -0.047 4.294 4.340 0.000 0.000 0.215 137 L C 0.706 177.520 176.870 -0.093 0.000 1.119 137 L CA 0.901 55.604 54.840 -0.227 0.000 0.790 137 L CB -0.094 41.811 42.059 -0.257 0.000 0.919 137 L HN 0.096 nan 8.230 nan 0.000 0.443 138 K N 0.540 120.899 120.400 -0.068 0.000 2.184 138 K HA 0.335 4.655 4.320 0.000 0.000 0.259 138 K C 0.771 177.372 176.600 0.002 0.000 1.119 138 K CA 0.411 56.679 56.287 -0.031 0.000 0.991 138 K CB 0.561 33.042 32.500 -0.031 0.000 1.522 138 K HN 0.183 nan 8.250 nan 0.000 0.405 139 G N 1.812 110.616 108.800 0.007 0.000 2.176 139 G HA2 -0.250 3.711 3.960 0.000 0.000 0.253 139 G HA3 -0.250 3.711 3.960 0.000 0.000 0.253 139 G C 0.603 175.529 174.900 0.042 0.000 0.979 139 G CA -0.055 45.059 45.100 0.023 0.000 0.641 139 G HN 1.066 nan 8.290 nan 0.000 0.530 140 G N -0.413 108.423 108.800 0.061 0.000 2.601 140 G HA2 0.185 4.145 3.960 0.000 0.000 0.252 140 G HA3 0.185 4.145 3.960 0.000 0.000 0.252 140 G C 1.428 176.379 174.900 0.084 0.000 1.294 140 G CA 1.953 47.103 45.100 0.084 0.000 0.912 140 G HN 1.903 nan 8.290 nan 0.000 0.574 141 A N 0.097 122.948 122.820 0.052 0.000 1.883 141 A HA 0.113 4.433 4.320 0.000 0.000 0.217 141 A C 0.768 178.425 177.584 0.121 0.000 1.186 141 A CA 3.199 55.280 52.037 0.073 0.000 0.624 141 A CB -1.477 17.508 19.000 -0.026 0.000 0.822 141 A HN 0.581 nan 8.150 nan 0.000 0.444 142 P HA -0.159 nan 4.420 nan 0.000 0.216 142 P C 1.349 178.732 177.300 0.139 0.000 1.153 142 P CA 1.280 64.420 63.100 0.067 0.000 0.858 142 P CB -0.012 31.713 31.700 0.042 0.000 0.789 143 E N -0.766 119.501 120.200 0.110 0.000 2.072 143 E HA -0.111 4.239 4.350 0.000 0.000 0.191 143 E C 2.074 178.750 176.600 0.127 0.000 0.985 143 E CA 0.811 57.276 56.400 0.108 0.000 0.801 143 E CB -0.710 29.034 29.700 0.073 0.000 0.750 143 E HN 0.161 nan 8.360 nan 0.000 0.452 144 I N 0.456 121.101 120.570 0.124 0.000 2.118 144 I HA -0.302 3.869 4.170 0.000 0.000 0.241 144 I C 2.278 178.426 176.117 0.052 0.000 1.070 144 I CA 1.440 62.784 61.300 0.073 0.000 1.327 144 I CB -1.304 36.715 38.000 0.030 0.000 1.034 144 I HN 0.144 nan 8.210 nan 0.000 0.405 145 Y N 0.652 120.991 120.300 0.064 0.000 2.181 145 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 145 Y C 2.883 178.849 175.900 0.109 0.000 1.146 145 Y CA 1.673 59.837 58.100 0.106 0.000 1.164 145 Y CB -0.519 38.049 38.460 0.181 0.000 0.982 145 Y HN 0.093 nan 8.280 nan 0.000 0.515 146 R N 0.807 121.461 120.500 0.256 0.000 2.083 146 R HA -0.216 4.124 4.340 0.000 0.000 0.237 146 R C 2.036 178.432 176.300 0.160 0.000 1.137 146 R CA 1.997 58.206 56.100 0.183 0.000 0.951 146 R CB -0.148 30.242 30.300 0.149 0.000 0.851 146 R HN 0.288 nan 8.270 nan 0.000 0.434 147 K N 0.210 120.708 120.400 0.163 0.000 2.026 147 K HA -0.114 4.206 4.320 0.000 0.000 0.208 147 K C 2.190 178.852 176.600 0.104 0.000 1.048 147 K CA 1.453 57.874 56.287 0.223 0.000 0.929 147 K CB -0.156 32.498 32.500 0.256 0.000 0.713 147 K HN 0.196 nan 8.250 nan 0.000 0.439 148 L N 0.436 121.667 121.223 0.014 0.000 2.083 148 L HA -0.187 4.153 4.340 0.000 0.000 0.209 148 L C 2.560 179.409 176.870 -0.035 0.000 1.083 148 L CA 1.074 55.869 54.840 -0.075 0.000 0.752 148 L CB -0.534 41.445 42.059 -0.133 0.000 0.899 148 L HN 0.231 nan 8.230 nan 0.000 0.433 149 A N -0.262 122.585 122.820 0.045 0.000 1.902 149 A HA -0.257 4.063 4.320 0.000 0.000 0.217 149 A C 2.274 179.887 177.584 0.047 0.000 1.181 149 A CA 1.834 53.909 52.037 0.064 0.000 0.623 149 A CB -0.487 18.580 19.000 0.111 0.000 0.818 149 A HN 0.486 nan 8.150 nan 0.000 0.443 150 E N -0.538 119.706 120.200 0.073 0.000 2.031 150 E HA -0.210 4.140 4.350 0.000 0.000 0.193 150 E C 1.921 178.528 176.600 0.013 0.000 0.994 150 E CA 1.404 57.858 56.400 0.091 0.000 0.800 150 E CB -0.237 29.584 29.700 0.202 0.000 0.752 150 E HN 0.403 nan 8.360 nan 0.000 0.447 151 L N 0.936 122.086 121.223 -0.121 0.000 2.079 151 L HA -0.141 4.199 4.340 0.000 0.000 0.210 151 L C 2.360 179.106 176.870 -0.206 0.000 1.081 151 L CA 2.522 57.142 54.840 -0.367 0.000 0.752 151 L CB -0.507 41.130 42.059 -0.702 0.000 0.896 151 L HN 0.383 nan 8.230 nan 0.000 0.433 152 T N -4.710 109.774 114.554 -0.117 0.000 3.054 152 T HA 0.368 4.719 4.350 0.000 0.000 0.255 152 T C 1.265 175.974 174.700 0.015 0.000 1.035 152 T CA 0.199 62.264 62.100 -0.057 0.000 0.941 152 T CB 0.006 68.851 68.868 -0.038 0.000 1.026 152 T HN 0.553 nan 8.240 nan 0.000 0.533 153 G N 2.157 110.958 108.800 0.003 0.000 2.221 153 G HA2 -0.265 3.696 3.960 0.000 0.000 0.265 153 G HA3 -0.265 3.696 3.960 0.000 0.000 0.265 153 G C 0.451 175.441 174.900 0.149 0.000 1.041 153 G CA 0.482 45.630 45.100 0.080 0.000 0.807 153 G HN 1.125 nan 8.290 nan 0.000 0.502 154 T N -3.184 111.422 114.554 0.086 0.000 3.269 154 T HA 0.440 4.791 4.350 0.000 0.000 0.269 154 T C 1.529 176.268 174.700 0.064 0.000 0.993 154 T CA 0.479 62.623 62.100 0.072 0.000 0.909 154 T CB 0.605 69.507 68.868 0.057 0.000 1.115 154 T HN 0.272 nan 8.240 nan 0.000 0.543 155 Q N 1.952 121.793 119.800 0.068 0.000 2.135 155 Q HA -0.124 4.217 4.340 0.000 0.000 0.204 155 Q C 2.565 178.590 176.000 0.041 0.000 0.981 155 Q CA 2.037 57.877 55.803 0.061 0.000 0.856 155 Q CB -0.400 28.375 28.738 0.061 0.000 0.902 155 Q HN 0.789 nan 8.270 nan 0.000 0.425 156 S N -0.034 115.687 115.700 0.035 0.000 2.368 156 S HA -0.268 4.202 4.470 0.000 0.000 0.225 156 S C 2.049 176.647 174.600 -0.003 0.000 1.030 156 S CA 1.244 59.453 58.200 0.015 0.000 0.999 156 S CB -0.315 62.892 63.200 0.013 0.000 0.844 156 S HN 0.363 nan 8.310 nan 0.000 0.459 157 Q N 0.971 120.771 119.800 0.000 0.000 2.079 157 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 157 Q C 2.054 178.019 176.000 -0.057 0.000 0.974 157 Q CA 1.299 57.089 55.803 -0.022 0.000 0.840 157 Q CB -0.685 28.052 28.738 -0.002 0.000 0.898 157 Q HN 0.506 nan 8.270 nan 0.000 0.430 158 L N 0.320 121.533 121.223 -0.016 0.000 2.079 158 L HA -0.045 4.295 4.340 0.000 0.000 0.210 158 L C 2.134 178.947 176.870 -0.095 0.000 1.081 158 L CA 2.230 57.048 54.840 -0.037 0.000 0.752 158 L CB -1.117 40.993 42.059 0.086 0.000 0.896 158 L HN 0.296 nan 8.230 nan 0.000 0.433 159 A N -0.360 122.435 122.820 -0.041 0.000 1.902 159 A HA -0.173 4.147 4.320 0.000 0.000 0.217 159 A C 2.136 179.675 177.584 -0.075 0.000 1.181 159 A CA 1.898 53.914 52.037 -0.035 0.000 0.623 159 A CB -0.718 18.277 19.000 -0.008 0.000 0.818 159 A HN 0.434 nan 8.150 nan 0.000 0.443 160 I N -0.047 120.467 120.570 -0.094 0.000 2.202 160 I HA -0.207 3.964 4.170 0.000 0.000 0.242 160 I C 2.509 178.513 176.117 -0.188 0.000 1.091 160 I CA 1.096 62.333 61.300 -0.107 0.000 1.368 160 I CB -1.520 36.429 38.000 -0.084 0.000 1.058 160 I HN 0.290 nan 8.210 nan 0.000 0.410 161 L N 0.346 121.361 121.223 -0.346 0.000 2.012 161 L HA -0.234 4.106 4.340 0.000 0.000 0.210 161 L C 2.528 179.023 176.870 -0.624 0.000 1.073 161 L CA 1.543 55.956 54.840 -0.712 0.000 0.748 161 L CB -0.631 40.610 42.059 -1.364 0.000 0.891 161 L HN 0.274 nan 8.230 nan 0.000 0.431 162 E N -0.420 119.545 120.200 -0.391 0.000 2.110 162 E HA -0.266 4.084 4.350 0.000 0.000 0.193 162 E C 2.226 178.860 176.600 0.056 0.000 0.988 162 E CA 0.974 57.374 56.400 0.001 0.000 0.804 162 E CB -0.043 29.699 29.700 0.070 0.000 0.745 162 E HN 0.217 nan 8.360 nan 0.000 0.458 163 R N 1.488 121.977 120.500 -0.018 0.000 2.081 163 R HA -0.107 4.234 4.340 0.000 0.000 0.235 163 R C 2.126 178.431 176.300 0.008 0.000 1.131 163 R CA 1.624 57.721 56.100 -0.005 0.000 0.960 163 R CB -0.229 30.058 30.300 -0.022 0.000 0.856 163 R HN -0.008 nan 8.270 nan 0.000 0.436 164 R N -1.199 119.301 120.500 0.000 0.000 2.081 164 R HA -0.194 4.146 4.340 0.000 0.000 0.235 164 R C 1.985 178.355 176.300 0.117 0.000 1.131 164 R CA 1.694 57.814 56.100 0.033 0.000 0.960 164 R CB -0.548 29.757 30.300 0.008 0.000 0.856 164 R HN 0.349 nan 8.270 nan 0.000 0.436 165 Y N 1.560 121.884 120.300 0.041 0.000 2.181 165 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 165 Y C 2.322 178.258 175.900 0.061 0.000 1.146 165 Y CA 2.029 60.190 58.100 0.102 0.000 1.164 165 Y CB -0.549 38.049 38.460 0.230 0.000 0.982 165 Y HN 0.202 nan 8.280 nan 0.000 0.515 166 Q N -0.121 119.638 119.800 -0.068 0.000 2.061 166 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 166 Q C 2.361 178.288 176.000 -0.121 0.000 0.984 166 Q CA 1.954 57.668 55.803 -0.148 0.000 0.846 166 Q CB -0.402 28.305 28.738 -0.052 0.000 0.902 166 Q HN 0.548 nan 8.270 nan 0.000 0.421 167 A N 0.469 123.258 122.820 -0.052 0.000 1.908 167 A HA -0.267 4.053 4.320 0.000 0.000 0.218 167 A C 1.945 179.508 177.584 -0.035 0.000 1.181 167 A CA 1.775 53.792 52.037 -0.034 0.000 0.627 167 A CB -0.592 18.404 19.000 -0.008 0.000 0.818 167 A HN 0.572 nan 8.150 nan 0.000 0.445 168 Q N -0.692 119.094 119.800 -0.024 0.000 2.050 168 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 168 Q C 2.040 178.007 176.000 -0.055 0.000 0.980 168 Q CA 1.355 57.157 55.803 -0.001 0.000 0.840 168 Q CB -0.276 28.516 28.738 0.089 0.000 0.898 168 Q HN 0.584 nan 8.270 nan 0.000 0.424 169 I N 1.356 121.820 120.570 -0.178 0.000 2.179 169 I HA -0.273 3.898 4.170 0.000 0.000 0.242 169 I C 1.703 177.754 176.117 -0.109 0.000 1.088 169 I CA 1.560 62.749 61.300 -0.186 0.000 1.357 169 I CB -1.330 36.455 38.000 -0.359 0.000 1.051 169 I HN 0.312 nan 8.210 nan 0.000 0.409 170 N N 0.687 119.324 118.700 -0.105 0.000 2.149 170 N HA -0.150 4.590 4.740 0.000 0.000 0.188 170 N C 1.919 177.401 175.510 -0.046 0.000 1.019 170 N CA 1.256 54.264 53.050 -0.070 0.000 0.857 170 N CB -0.074 38.377 38.487 -0.060 0.000 0.997 170 N HN 0.362 nan 8.380 nan 0.000 0.426 171 A N 1.062 123.862 122.820 -0.033 0.000 1.898 171 A HA -0.103 4.217 4.320 0.000 0.000 0.216 171 A C 2.101 179.682 177.584 -0.006 0.000 1.181 171 A CA 0.914 52.943 52.037 -0.014 0.000 0.620 171 A CB -0.595 18.403 19.000 -0.003 0.000 0.819 171 A HN 0.226 nan 8.150 nan 0.000 0.442 172 L N -0.084 121.138 121.223 -0.000 0.000 2.017 172 L HA -0.102 4.238 4.340 0.000 0.000 0.208 172 L C 2.162 179.028 176.870 -0.006 0.000 1.073 172 L CA 2.226 57.081 54.840 0.026 0.000 0.745 172 L CB -0.621 41.477 42.059 0.065 0.000 0.894 172 L HN 0.341 nan 8.230 nan 0.000 0.432 173 K N -0.647 119.723 120.400 -0.050 0.000 2.152 173 K HA -0.087 4.234 4.320 0.000 0.000 0.206 173 K C 1.947 178.506 176.600 -0.067 0.000 1.048 173 K CA 1.235 57.466 56.287 -0.094 0.000 0.933 173 K CB -0.322 32.118 32.500 -0.100 0.000 0.721 173 K HN 0.476 nan 8.250 nan 0.000 0.447 174 A N 0.504 123.300 122.820 -0.041 0.000 2.119 174 A HA -0.056 4.264 4.320 0.000 0.000 0.216 174 A C 1.949 179.524 177.584 -0.015 0.000 1.152 174 A CA 1.263 53.283 52.037 -0.028 0.000 0.708 174 A CB -0.388 18.600 19.000 -0.021 0.000 0.805 174 A HN 0.185 nan 8.150 nan 0.000 0.460 175 T N -0.207 114.343 114.554 -0.006 0.000 2.896 175 T HA 0.242 4.592 4.350 0.000 0.000 0.263 175 T C 0.290 174.998 174.700 0.013 0.000 1.050 175 T CA 1.380 63.486 62.100 0.010 0.000 1.140 175 T CB -0.375 68.508 68.868 0.026 0.000 0.877 175 T HN 0.469 nan 8.240 nan 0.000 0.457 176 L N -1.544 119.679 121.223 -0.000 0.000 2.568 176 L HA 0.630 4.970 4.340 0.000 0.000 0.257 176 L C -1.185 175.655 176.870 -0.049 0.000 1.024 176 L CA -1.248 53.595 54.840 0.005 0.000 0.854 176 L CB 0.712 42.807 42.059 0.060 0.000 1.460 176 L HN -0.381 nan 8.230 nan 0.000 0.409 177 D N 0.407 120.787 120.400 -0.034 0.000 2.551 177 D HA 0.147 4.787 4.640 0.000 0.000 0.223 177 D C 1.199 177.424 176.300 -0.125 0.000 1.144 177 D CA 0.735 54.696 54.000 -0.066 0.000 1.025 177 D CB 0.623 41.409 40.800 -0.024 0.000 1.085 177 D HN 0.749 nan 8.370 nan 0.000 0.506 178 S N 2.314 117.830 115.700 -0.307 0.000 2.383 178 S HA -0.276 4.195 4.470 0.000 0.000 0.229 178 S C 1.656 176.001 174.600 -0.424 0.000 1.030 178 S CA 0.842 58.612 58.200 -0.716 0.000 1.002 178 S CB -0.131 62.256 63.200 -1.355 0.000 0.829 178 S HN 0.313 nan 8.310 nan 0.000 0.467 179 Q N 1.053 120.706 119.800 -0.245 0.000 2.439 179 Q HA 0.122 4.462 4.340 0.000 0.000 0.211 179 Q C 1.429 177.408 176.000 -0.035 0.000 0.978 179 Q CA 0.948 56.683 55.803 -0.113 0.000 0.897 179 Q CB -0.034 28.657 28.738 -0.078 0.000 0.956 179 Q HN 0.511 nan 8.270 nan 0.000 0.483 180 K N -0.596 119.790 120.400 -0.023 0.000 2.358 180 K HA 0.263 4.583 4.320 0.000 0.000 0.200 180 K C -0.232 176.416 176.600 0.081 0.000 1.030 180 K CA 0.053 56.357 56.287 0.028 0.000 1.097 180 K CB 1.167 33.680 32.500 0.022 0.000 0.862 180 K HN 0.178 nan 8.250 nan 0.000 0.534 181 I N 2.217 122.866 120.570 0.131 0.000 2.378 181 I HA 0.078 4.248 4.170 0.000 0.000 0.291 181 I C 0.337 176.624 176.117 0.283 0.000 0.992 181 I CA -0.672 60.785 61.300 0.261 0.000 1.154 181 I CB 1.811 40.068 38.000 0.430 0.000 1.315 181 I HN -0.056 nan 8.210 nan 0.000 0.448 182 T N 4.062 118.729 114.554 0.189 0.000 2.882 182 T HA 0.728 5.078 4.350 0.000 0.000 0.287 182 T C -0.190 174.544 174.700 0.056 0.000 0.992 182 T CA -0.648 61.512 62.100 0.100 0.000 1.076 182 T CB 1.617 70.523 68.868 0.063 0.000 0.961 182 T HN 0.448 nan 8.240 nan 0.000 0.490 183 V N -0.941 118.881 119.914 -0.154 0.000 3.130 183 V HA 0.996 5.116 4.120 0.000 0.000 0.310 183 V C -0.471 175.405 176.094 -0.364 0.000 1.158 183 V CA -0.719 61.454 62.300 -0.213 0.000 1.029 183 V CB 1.590 33.215 31.823 -0.329 0.000 1.057 183 V HN 1.441 nan 8.190 nan 0.000 0.436 184 S N 0.672 116.336 115.700 -0.060 0.000 2.556 184 S HA 0.869 5.339 4.470 0.000 0.000 0.271 184 S C -1.358 173.394 174.600 0.254 0.000 1.135 184 S CA -0.598 57.676 58.200 0.122 0.000 0.858 184 S CB 1.824 65.126 63.200 0.169 0.000 1.114 184 S HN 1.589 nan 8.310 nan 0.000 0.468 185 V N 3.148 123.241 119.914 0.299 0.000 2.483 185 V HA 0.636 4.756 4.120 0.000 0.000 0.297 185 V C -0.126 176.019 176.094 0.086 0.000 1.027 185 V CA -0.609 61.785 62.300 0.157 0.000 0.855 185 V CB 0.903 32.770 31.823 0.073 0.000 0.995 185 V HN 0.996 nan 8.190 nan 0.000 0.424 186 I N 2.049 122.642 120.570 0.038 0.000 3.002 186 I HA 0.885 5.056 4.170 0.000 0.000 0.310 186 I C -0.909 175.200 176.117 -0.014 0.000 1.087 186 I CA -0.846 60.481 61.300 0.046 0.000 1.017 186 I CB 2.415 40.474 38.000 0.097 0.000 1.226 186 I HN 0.682 nan 8.210 nan 0.000 0.443 187 Q N 2.944 122.753 119.800 0.015 0.000 2.284 187 Q HA 0.667 5.007 4.340 0.000 0.000 0.269 187 Q C -1.322 174.680 176.000 0.002 0.000 1.026 187 Q CA -0.717 55.096 55.803 0.016 0.000 0.831 187 Q CB 2.297 31.081 28.738 0.078 0.000 1.322 187 Q HN 1.045 nan 8.270 nan 0.000 0.419 188 A N 3.329 126.128 122.820 -0.035 0.000 2.511 188 A HA 0.324 4.644 4.320 0.000 0.000 0.242 188 A C -0.284 177.293 177.584 -0.011 0.000 1.069 188 A CA 0.227 52.228 52.037 -0.061 0.000 0.763 188 A CB 0.041 18.975 19.000 -0.109 0.000 1.001 188 A HN 0.683 nan 8.150 nan 0.000 0.498 189 N N 1.402 120.096 118.700 -0.011 0.000 2.685 189 N HA 0.168 4.908 4.740 0.000 0.000 0.252 189 N C -0.891 174.619 175.510 0.000 0.000 1.261 189 N CA -0.228 52.828 53.050 0.010 0.000 0.768 189 N CB 0.358 38.862 38.487 0.028 0.000 1.304 189 N HN 0.535 nan 8.380 nan 0.000 0.536 190 Q N 1.892 121.690 119.800 -0.003 0.000 2.447 190 Q HA -0.179 4.161 4.340 0.000 0.000 0.348 190 Q C 0.882 176.875 176.000 -0.012 0.000 1.421 190 Q CA 1.515 57.315 55.803 -0.004 0.000 0.978 190 Q CB -1.835 26.906 28.738 0.005 0.000 1.191 190 Q HN 1.151 nan 8.270 nan 0.000 0.371 191 G N -0.683 108.101 108.800 -0.026 0.000 2.179 191 G HA2 -0.350 3.611 3.960 0.000 0.000 0.260 191 G HA3 -0.350 3.611 3.960 0.000 0.000 0.260 191 G C 0.181 175.061 174.900 -0.032 0.000 0.977 191 G CA 0.977 46.058 45.100 -0.032 0.000 0.641 191 G HN 0.631 nan 8.290 nan 0.000 0.533 192 K N -0.757 119.627 120.400 -0.026 0.000 2.372 192 K HA 0.834 5.154 4.320 0.000 0.000 0.251 192 K C -0.881 175.707 176.600 -0.020 0.000 1.055 192 K CA -1.330 54.946 56.287 -0.017 0.000 0.879 192 K CB 1.725 34.226 32.500 0.001 0.000 1.384 192 K HN 0.021 nan 8.250 nan 0.000 0.465 193 I N 1.804 122.372 120.570 -0.003 0.000 2.339 193 I HA 0.238 4.408 4.170 0.000 0.000 0.290 193 I C -0.255 175.883 176.117 0.034 0.000 0.994 193 I CA -0.679 60.626 61.300 0.007 0.000 1.191 193 I CB 0.730 38.740 38.000 0.018 0.000 1.343 193 I HN 0.665 nan 8.210 nan 0.000 0.458 194 N N 6.143 124.870 118.700 0.045 0.000 2.455 194 N HA 0.529 5.269 4.740 0.000 0.000 0.280 194 N C -0.641 174.924 175.510 0.092 0.000 1.055 194 N CA -0.116 52.975 53.050 0.069 0.000 0.961 194 N CB 2.114 40.649 38.487 0.080 0.000 1.121 194 N HN 0.480 nan 8.380 nan 0.000 0.476 198 S N 0.298 115.887 115.700 -0.185 0.000 2.776 198 S HA 0.226 4.697 4.470 0.000 0.000 0.284 198 S C -1.767 172.748 174.600 -0.141 0.000 1.160 198 S CA -0.512 57.554 58.200 -0.222 0.000 1.051 198 S CB 0.034 63.145 63.200 -0.148 0.000 1.037 198 S HN 0.367 nan 8.310 nan 0.000 0.485 199 Y N 7.946 128.144 120.300 -0.170 0.000 2.530 199 Y HA 0.201 4.751 4.550 0.000 0.000 0.340 199 Y C 1.206 177.053 175.900 -0.088 0.000 1.247 199 Y CA 0.678 58.690 58.100 -0.147 0.000 1.727 199 Y CB -0.735 37.720 38.460 -0.009 0.000 1.613 199 Y HN 0.900 nan 8.280 nan 0.000 0.464 200 H N -0.303 118.645 119.070 -0.204 0.000 1.452 200 H HA -0.378 4.178 4.556 0.000 0.000 0.090 200 H C 1.861 177.133 175.328 -0.095 0.000 0.968 200 H CA 1.269 57.198 56.048 -0.198 0.000 1.901 200 H CB -1.334 28.229 29.762 -0.332 0.000 2.257 200 H HN 0.505 nan 8.280 nan 0.000 0.961 201 S N 0.497 116.239 115.700 0.070 0.000 2.368 201 S HA -0.097 4.373 4.470 0.000 0.000 0.224 201 S C 2.163 176.774 174.600 0.018 0.000 1.029 201 S CA 1.607 59.799 58.200 -0.012 0.000 0.988 201 S CB -0.327 62.845 63.200 -0.047 0.000 0.838 201 S HN 0.334 nan 8.310 nan 0.000 0.462 202 L N 1.730 123.003 121.223 0.083 0.000 2.017 202 L HA 0.114 4.454 4.340 0.000 0.000 0.208 202 L C 2.338 179.220 176.870 0.020 0.000 1.073 202 L CA 2.392 57.243 54.840 0.018 0.000 0.745 202 L CB -1.451 40.630 42.059 0.035 0.000 0.894 202 L HN 0.348 nan 8.230 nan 0.000 0.432 203 G N -0.953 107.913 108.800 0.110 0.000 2.418 203 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 203 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 203 G C 1.800 176.743 174.900 0.072 0.000 1.158 203 G CA 0.795 45.958 45.100 0.106 0.000 0.771 203 G HN 0.437 nan 8.290 nan 0.000 0.545 204 R N -0.101 120.424 120.500 0.041 0.000 2.083 204 R HA -0.059 4.282 4.340 0.000 0.000 0.237 204 R C 2.605 178.987 176.300 0.137 0.000 1.137 204 R CA 1.709 57.842 56.100 0.055 0.000 0.951 204 R CB -0.450 29.847 30.300 -0.004 0.000 0.851 204 R HN 0.230 nan 8.270 nan 0.000 0.434 205 V N 1.353 121.348 119.914 0.134 0.000 2.295 205 V HA -0.247 3.874 4.120 0.000 0.000 0.246 205 V C 2.410 178.611 176.094 0.177 0.000 1.049 205 V CA 1.768 64.181 62.300 0.189 0.000 1.024 205 V CB -0.457 31.448 31.823 0.137 0.000 0.648 205 V HN 0.334 nan 8.190 nan 0.000 0.447 206 L N -0.538 120.767 121.223 0.137 0.000 2.012 206 L HA -0.211 4.129 4.340 0.000 0.000 0.210 206 L C 2.823 179.927 176.870 0.390 0.000 1.073 206 L CA 1.836 56.812 54.840 0.227 0.000 0.748 206 L CB -0.600 41.512 42.059 0.089 0.000 0.891 206 L HN 0.239 nan 8.230 nan 0.000 0.431 207 R N -0.309 120.388 120.500 0.328 0.000 2.075 207 R HA -0.139 4.201 4.340 0.000 0.000 0.232 207 R C 1.918 178.322 176.300 0.173 0.000 1.126 207 R CA 1.434 57.693 56.100 0.264 0.000 0.963 207 R CB -0.385 29.992 30.300 0.129 0.000 0.858 207 R HN 0.341 nan 8.270 nan 0.000 0.435 208 D N 0.609 121.101 120.400 0.153 0.000 2.178 208 D HA -0.088 4.552 4.640 0.000 0.000 0.202 208 D C 1.552 177.873 176.300 0.036 0.000 0.974 208 D CA 1.260 55.315 54.000 0.091 0.000 0.841 208 D CB -0.069 40.799 40.800 0.114 0.000 0.953 208 D HN 0.239 nan 8.370 nan 0.000 0.478 209 A N -0.404 122.464 122.820 0.080 0.000 2.206 209 A HA 0.355 4.675 4.320 0.000 0.000 0.211 209 A C 1.773 179.267 177.584 -0.150 0.000 1.158 209 A CA 1.242 53.276 52.037 -0.005 0.000 0.761 209 A CB -0.162 18.917 19.000 0.132 0.000 0.801 209 A HN 0.265 nan 8.150 nan 0.000 0.473 210 G N -2.062 106.715 108.800 -0.038 0.000 2.141 210 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 210 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 210 G C -0.017 174.820 174.900 -0.105 0.000 0.984 210 G CA -0.048 45.008 45.100 -0.074 0.000 0.660 210 G HN 0.295 nan 8.290 nan 0.000 0.525 211 F N 1.218 121.191 119.950 0.038 0.000 2.506 211 F HA 0.547 5.074 4.527 0.000 0.000 0.351 211 F C 1.326 177.145 175.800 0.032 0.000 1.136 211 F CA -0.068 57.932 58.000 -0.001 0.000 1.298 211 F CB 0.583 39.538 39.000 -0.075 0.000 1.145 211 F HN -0.063 nan 8.300 nan 0.000 0.593 212 R N 2.409 123.021 120.500 0.187 0.000 2.474 212 R HA 0.456 4.796 4.340 0.000 0.000 0.295 212 R C -1.165 175.175 176.300 0.066 0.000 0.980 212 R CA -0.894 55.309 56.100 0.172 0.000 0.934 212 R CB 0.862 31.241 30.300 0.131 0.000 1.101 212 R HN 0.468 nan 8.270 nan 0.000 0.469 213 F N 2.655 122.662 119.950 0.095 0.000 2.432 213 F HA 0.418 4.946 4.527 0.000 0.000 0.329 213 F C -1.337 174.508 175.800 0.075 0.000 1.076 213 F CA -1.989 56.058 58.000 0.078 0.000 1.018 213 F CB 1.136 40.154 39.000 0.030 0.000 1.201 213 F HN 0.295 nan 8.300 nan 0.000 0.489 214 P HA 0.085 nan 4.420 nan 0.000 0.269 214 P C -2.394 175.007 177.300 0.168 0.000 1.209 214 P CA -1.144 62.057 63.100 0.168 0.000 0.776 214 P CB 0.430 32.217 31.700 0.144 0.000 0.876 215 P HA -0.179 nan 4.420 nan 0.000 0.217 215 P C 1.642 179.005 177.300 0.105 0.000 1.151 215 P CA 0.875 64.040 63.100 0.109 0.000 0.849 215 P CB -0.129 31.621 31.700 0.084 0.000 0.787 216 L N -1.039 120.247 121.223 0.104 0.000 2.083 216 L HA -0.145 4.196 4.340 0.000 0.000 0.209 216 L C 2.120 179.052 176.870 0.104 0.000 1.083 216 L CA 1.811 56.708 54.840 0.095 0.000 0.752 216 L CB -1.007 41.108 42.059 0.092 0.000 0.899 216 L HN -0.080 nan 8.230 nan 0.000 0.433 217 I N -1.174 119.472 120.570 0.126 0.000 2.277 217 I HA -0.164 4.006 4.170 0.000 0.000 0.243 217 I C 2.374 178.540 176.117 0.082 0.000 1.094 217 I CA 0.866 62.230 61.300 0.107 0.000 1.393 217 I CB -0.233 37.864 38.000 0.162 0.000 1.078 217 I HN 0.222 nan 8.210 nan 0.000 0.417 218 E N 1.312 121.576 120.200 0.106 0.000 2.160 218 E HA -0.221 4.129 4.350 0.000 0.000 0.195 218 E C 2.154 178.864 176.600 0.185 0.000 0.991 218 E CA 1.785 58.257 56.400 0.119 0.000 0.810 218 E CB -0.146 29.638 29.700 0.141 0.000 0.742 218 E HN 0.465 nan 8.360 nan 0.000 0.466 219 S N -0.526 115.251 115.700 0.127 0.000 2.522 219 S HA 0.025 4.495 4.470 0.000 0.000 0.227 219 S C 0.931 175.572 174.600 0.067 0.000 0.986 219 S CA -0.145 58.107 58.200 0.087 0.000 0.929 219 S CB -0.529 62.710 63.200 0.066 0.000 0.769 219 S HN 0.212 nan 8.310 nan 0.000 0.529 220 I N 3.211 123.846 120.570 0.107 0.000 2.618 220 I HA 0.183 4.353 4.170 0.000 0.000 0.284 220 I C -2.245 173.845 176.117 -0.046 0.000 1.146 220 I CA -2.157 59.180 61.300 0.062 0.000 1.425 220 I CB 0.236 38.297 38.000 0.102 0.000 1.383 220 I HN 0.043 nan 8.210 nan 0.000 0.562 221 P HA 0.007 nan 4.420 nan 0.000 0.267 221 P C -0.753 176.359 177.300 -0.314 0.000 1.200 221 P CA -0.134 62.858 63.100 -0.180 0.000 0.772 221 P CB 0.377 32.016 31.700 -0.101 0.000 0.855 222 E N 1.223 121.157 120.200 -0.444 0.000 2.452 222 E HA 0.279 4.629 4.350 0.000 0.000 0.261 222 E C 1.550 178.041 176.600 -0.181 0.000 0.987 222 E CA 1.633 57.763 56.400 -0.450 0.000 0.926 222 E CB -0.556 28.957 29.700 -0.312 0.000 0.934 222 E HN 0.723 nan 8.360 nan 0.000 0.452 223 G N 1.769 110.513 108.800 -0.093 0.000 2.184 223 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 223 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 223 G C 0.612 175.485 174.900 -0.045 0.000 0.975 223 G CA 0.075 45.144 45.100 -0.051 0.000 0.642 223 G HN 0.825 nan 8.290 nan 0.000 0.536 224 G N -0.686 108.089 108.800 -0.042 0.000 2.552 224 G HA2 0.936 4.896 3.960 0.000 0.000 0.318 224 G HA3 0.936 4.896 3.960 0.000 0.000 0.318 224 G C -0.067 174.836 174.900 0.006 0.000 1.240 224 G CA -0.046 45.041 45.100 -0.022 0.000 1.002 224 G HN 1.273 nan 8.290 nan 0.000 0.493 228 V N 0.960 120.899 119.914 0.040 0.000 2.656 228 V HA 0.390 4.510 4.120 0.000 0.000 0.307 228 V C 0.420 176.536 176.094 0.036 0.000 1.051 228 V CA -0.612 61.715 62.300 0.045 0.000 0.893 228 V CB 1.996 33.855 31.823 0.059 0.000 0.999 228 V HN 0.566 nan 8.190 nan 0.000 0.426 229 S N 2.528 118.251 115.700 0.038 0.000 2.560 229 S HA 0.319 4.789 4.470 0.000 0.000 0.284 229 S C 1.518 176.137 174.600 0.032 0.000 1.327 229 S CA 0.265 58.483 58.200 0.030 0.000 1.055 229 S CB 1.224 64.445 63.200 0.035 0.000 0.868 229 S HN 1.078 nan 8.310 nan 0.000 0.506 230 A N 3.733 126.556 122.820 0.005 0.000 1.948 230 A HA -0.189 4.131 4.320 0.000 0.000 0.220 230 A C 1.921 179.503 177.584 -0.002 0.000 1.177 230 A CA 2.030 54.052 52.037 -0.024 0.000 0.636 230 A CB -0.891 18.065 19.000 -0.073 0.000 0.815 230 A HN 1.010 nan 8.150 nan 0.000 0.449 231 E N -0.258 119.966 120.200 0.041 0.000 2.267 231 E HA -0.210 4.140 4.350 0.000 0.000 0.197 231 E C 1.645 178.377 176.600 0.221 0.000 0.998 231 E CA 1.225 57.714 56.400 0.148 0.000 0.830 231 E CB -0.276 29.498 29.700 0.124 0.000 0.751 231 E HN 0.639 nan 8.360 nan 0.000 0.491 232 R N 0.250 120.838 120.500 0.147 0.000 2.334 232 R HA 0.239 4.579 4.340 0.000 0.000 0.216 232 R C 2.084 178.477 176.300 0.156 0.000 0.905 232 R CA -0.185 55.997 56.100 0.138 0.000 1.064 232 R CB -0.039 30.317 30.300 0.094 0.000 1.046 232 R HN 0.191 nan 8.270 nan 0.000 0.508 233 L N 1.412 122.750 121.223 0.192 0.000 2.085 233 L HA -0.223 4.117 4.340 0.000 0.000 0.218 233 L C -0.761 176.231 176.870 0.204 0.000 1.080 233 L CA 1.959 56.923 54.840 0.206 0.000 0.776 233 L CB -0.925 41.283 42.059 0.248 0.000 0.891 233 L HN 0.109 nan 8.230 nan 0.000 0.437 234 P HA -0.181 nan 4.420 nan 0.000 0.219 234 P C 0.995 178.351 177.300 0.093 0.000 1.146 234 P CA 1.230 64.402 63.100 0.119 0.000 0.808 234 P CB -0.015 31.715 31.700 0.051 0.000 0.779 235 E N -0.926 119.334 120.200 0.100 0.000 2.418 235 E HA -0.035 4.316 4.350 0.000 0.000 0.197 235 E C 1.316 177.978 176.600 0.103 0.000 1.026 235 E CA 0.535 56.989 56.400 0.089 0.000 0.862 235 E CB -0.316 29.435 29.700 0.085 0.000 0.799 235 E HN 0.334 nan 8.360 nan 0.000 0.518 236 L N 0.491 121.784 121.223 0.118 0.000 2.640 236 L HA 0.149 4.489 4.340 0.000 0.000 0.230 236 L C 0.580 177.527 176.870 0.128 0.000 1.123 236 L CA -0.423 54.496 54.840 0.131 0.000 0.900 236 L CB 0.186 42.328 42.059 0.138 0.000 1.146 236 L HN -0.034 nan 8.230 nan 0.000 0.484 237 D N 1.057 121.523 120.400 0.109 0.000 2.382 237 D HA 0.484 5.124 4.640 0.000 0.000 0.240 237 D C -0.084 176.255 176.300 0.065 0.000 1.146 237 D CA 0.503 54.554 54.000 0.086 0.000 0.897 237 D CB 1.274 42.111 40.800 0.061 0.000 1.197 237 D HN 0.215 nan 8.370 nan 0.000 0.432 238 A N 2.360 125.205 122.820 0.041 0.000 2.515 238 A HA 0.320 4.640 4.320 0.000 0.000 0.299 238 A C 0.521 178.091 177.584 -0.023 0.000 1.179 238 A CA -0.505 51.547 52.037 0.024 0.000 0.656 238 A CB 0.566 19.584 19.000 0.030 0.000 1.306 238 A HN 0.458 nan 8.150 nan 0.000 0.459 239 D N -0.502 119.891 120.400 -0.011 0.000 2.104 239 D HA -0.005 4.635 4.640 0.000 0.000 0.194 239 D C -0.228 175.845 176.300 -0.377 0.000 0.994 239 D CA 2.101 56.032 54.000 -0.115 0.000 0.830 239 D CB -0.106 40.737 40.800 0.073 0.000 0.959 239 D HN 0.351 nan 8.370 nan 0.000 0.452 240 F N -0.533 119.357 119.950 -0.099 0.000 2.540 240 F HA 0.376 4.903 4.527 0.000 0.000 0.317 240 F C -0.221 175.443 175.800 -0.227 0.000 1.104 240 F CA -0.976 56.889 58.000 -0.225 0.000 0.913 240 F CB 2.264 41.051 39.000 -0.354 0.000 1.170 240 F HN -0.435 nan 8.300 nan 0.000 0.450 241 V N 4.135 123.991 119.914 -0.096 0.000 2.409 241 V HA 0.397 4.518 4.120 0.000 0.000 0.291 241 V C -0.621 175.312 176.094 -0.268 0.000 1.020 241 V CA -0.864 61.426 62.300 -0.017 0.000 0.848 241 V CB 1.211 33.148 31.823 0.190 0.000 0.990 241 V HN 0.488 nan 8.190 nan 0.000 0.430 242 F N 2.947 122.850 119.950 -0.079 0.000 2.425 242 F HA 0.841 5.369 4.527 0.000 0.000 0.331 242 F C 0.565 176.227 175.800 -0.229 0.000 1.085 242 F CA -0.239 57.644 58.000 -0.195 0.000 1.028 242 F CB 1.828 40.736 39.000 -0.154 0.000 1.177 242 F HN 0.594 nan 8.300 nan 0.000 0.487 243 A N 0.723 123.465 122.820 -0.130 0.000 2.569 243 A HA 0.837 5.157 4.320 0.000 0.000 0.290 243 A C -0.751 176.804 177.584 -0.048 0.000 1.136 243 A CA -0.624 51.349 52.037 -0.106 0.000 0.710 243 A CB 1.501 20.483 19.000 -0.030 0.000 1.303 243 A HN 0.711 nan 8.150 nan 0.000 0.413 244 T N -1.152 113.378 114.554 -0.040 0.000 2.908 244 T HA 0.794 5.144 4.350 0.000 0.000 0.290 244 T C -0.670 174.121 174.700 0.153 0.000 1.034 244 T CA -0.562 61.554 62.100 0.026 0.000 1.010 244 T CB 1.450 70.294 68.868 -0.040 0.000 1.068 244 T HN 1.396 nan 8.240 nan 0.000 0.481 245 W N 1.362 122.678 121.300 0.027 0.000 2.819 245 W HA 0.623 5.283 4.660 0.000 0.000 0.337 245 W C -0.884 175.659 176.519 0.040 0.000 1.077 245 W CA -1.293 56.073 57.345 0.035 0.000 1.226 245 W CB 1.226 30.707 29.460 0.035 0.000 1.419 245 W HN 0.831 nan 8.180 nan 0.000 0.502 246 R N 1.313 121.894 120.500 0.136 0.000 2.234 246 R HA 0.400 4.741 4.340 0.000 0.000 0.324 246 R C 0.831 177.178 176.300 0.079 0.000 1.054 246 R CA 0.308 56.401 56.100 -0.012 0.000 0.912 246 R CB 0.813 31.142 30.300 0.048 0.000 1.030 246 R HN 0.921 nan 8.270 nan 0.000 0.455 247 G N 2.970 111.673 108.800 -0.162 0.000 3.228 247 G HA2 -0.098 3.863 3.960 0.000 0.000 0.245 247 G HA3 -0.098 3.863 3.960 0.000 0.000 0.245 247 G C 0.589 175.500 174.900 0.019 0.000 1.051 247 G CA -0.164 44.957 45.100 0.036 0.000 0.809 247 G HN 0.806 nan 8.290 nan 0.000 0.531 248 D N 0.951 121.330 120.400 -0.035 0.000 2.348 248 D HA -0.107 4.534 4.640 0.000 0.000 0.216 248 D C 1.454 177.744 176.300 -0.018 0.000 0.970 248 D CA 1.417 55.395 54.000 -0.037 0.000 0.889 248 D CB -0.280 40.499 40.800 -0.036 0.000 0.912 248 D HN 0.336 nan 8.370 nan 0.000 0.524 249 T N -4.283 110.283 114.554 0.020 0.000 3.296 249 T HA 0.517 4.867 4.350 0.000 0.000 0.285 249 T C 1.276 176.000 174.700 0.039 0.000 1.014 249 T CA -0.047 62.066 62.100 0.022 0.000 0.920 249 T CB 0.494 69.382 68.868 0.034 0.000 1.143 249 T HN 0.261 nan 8.240 nan 0.000 0.522 250 G N 0.274 109.109 108.800 0.059 0.000 2.159 250 G HA2 -0.036 3.924 3.960 0.000 0.000 0.227 250 G HA3 -0.036 3.924 3.960 0.000 0.000 0.227 250 G C 0.487 175.450 174.900 0.106 0.000 0.986 250 G CA -0.350 44.792 45.100 0.070 0.000 0.651 250 G HN 1.018 nan 8.290 nan 0.000 0.523 251 G N -0.504 108.392 108.800 0.160 0.000 2.634 251 G HA2 0.561 4.522 3.960 0.000 0.000 0.255 251 G HA3 0.561 4.522 3.960 0.000 0.000 0.255 251 G C -0.081 174.983 174.900 0.273 0.000 1.205 251 G CA 0.051 45.275 45.100 0.207 0.000 0.884 251 G HN 0.461 nan 8.290 nan 0.000 0.549 252 K N 0.634 121.108 120.400 0.122 0.000 2.482 252 K HA 0.292 4.612 4.320 0.000 0.000 0.257 252 K C -1.951 174.379 176.600 -0.449 0.000 0.969 252 K CA -1.735 54.401 56.287 -0.252 0.000 0.842 252 K CB 2.983 35.365 32.500 -0.196 0.000 1.359 252 K HN 0.052 nan 8.250 nan 0.000 0.441 253 P HA -0.280 nan 4.420 nan 0.000 0.217 253 P C 0.971 178.116 177.300 -0.258 0.000 1.148 253 P CA 1.426 63.997 63.100 -0.881 0.000 0.828 253 P CB 0.147 31.283 31.700 -0.940 0.000 0.783 254 Q N -0.777 118.904 119.800 -0.198 0.000 2.364 254 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 254 Q C 1.003 177.000 176.000 -0.005 0.000 0.977 254 Q CA 1.373 57.138 55.803 -0.062 0.000 0.885 254 Q CB -0.901 27.801 28.738 -0.060 0.000 0.941 254 Q HN 0.228 nan 8.270 nan 0.000 0.464 255 D N 1.587 121.989 120.400 0.003 0.000 2.097 255 D HA -0.187 4.453 4.640 0.000 0.000 0.195 255 D C 1.742 178.080 176.300 0.064 0.000 0.989 255 D CA 1.665 55.695 54.000 0.049 0.000 0.827 255 D CB -0.150 40.704 40.800 0.089 0.000 0.966 255 D HN 0.426 nan 8.370 nan 0.000 0.456 256 E N 0.604 120.863 120.200 0.099 0.000 2.106 256 E HA -0.086 4.264 4.350 0.000 0.000 0.192 256 E C 2.184 178.807 176.600 0.038 0.000 0.984 256 E CA 0.576 57.030 56.400 0.090 0.000 0.806 256 E CB -0.297 29.505 29.700 0.169 0.000 0.750 256 E HN 0.230 nan 8.360 nan 0.000 0.458 257 L N -0.086 121.191 121.223 0.091 0.000 2.017 257 L HA -0.163 4.177 4.340 0.000 0.000 0.208 257 L C 2.557 179.477 176.870 0.084 0.000 1.073 257 L CA 1.229 56.148 54.840 0.132 0.000 0.745 257 L CB -0.719 41.446 42.059 0.176 0.000 0.894 257 L HN 0.239 nan 8.230 nan 0.000 0.432 258 A N -0.617 122.235 122.820 0.053 0.000 1.933 258 A HA -0.092 4.228 4.320 0.000 0.000 0.218 258 A C 1.541 179.124 177.584 -0.002 0.000 1.175 258 A CA 1.502 53.561 52.037 0.036 0.000 0.628 258 A CB -0.760 18.257 19.000 0.028 0.000 0.814 258 A HN 0.397 nan 8.150 nan 0.000 0.444 262 K N 0.594 120.976 120.400 -0.031 0.000 2.147 262 K HA 0.043 4.363 4.320 0.000 0.000 0.205 262 K C 0.722 177.293 176.600 -0.050 0.000 1.049 262 K CA 1.073 57.342 56.287 -0.031 0.000 0.936 262 K CB 0.127 32.610 32.500 -0.028 0.000 0.722 262 K HN -0.038 nan 8.250 nan 0.000 0.446 266 G N 1.677 110.480 108.800 0.005 0.000 2.136 266 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 266 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 266 G C 0.957 175.787 174.900 -0.117 0.000 0.989 266 G CA 0.490 45.540 45.100 -0.083 0.000 0.682 266 G HN 0.779 nan 8.290 nan 0.000 0.522 267 W N -0.778 120.438 121.300 -0.140 0.000 2.331 267 W HA -0.166 4.494 4.660 0.000 0.000 0.291 267 W C 2.137 178.621 176.519 -0.058 0.000 1.214 267 W CA 0.996 58.239 57.345 -0.170 0.000 1.228 267 W CB -1.574 27.782 29.460 -0.173 0.000 1.135 267 W HN 0.575 nan 8.180 nan 0.000 0.537 268 C N 2.349 121.017 119.300 -1.053 0.000 2.401 268 C HA -0.242 4.218 4.460 0.000 0.000 0.276 268 C C 2.836 177.628 174.990 -0.331 0.000 1.233 268 C CA 1.902 60.333 59.018 -0.979 0.000 1.753 268 C CB -0.951 26.198 27.740 -0.984 0.000 2.029 268 C HN 0.379 nan 8.230 nan 0.000 0.478 269 Q N -0.725 118.990 119.800 -0.141 0.000 2.369 269 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 269 Q C 1.636 177.713 176.000 0.127 0.000 0.963 269 Q CA 1.062 56.867 55.803 0.003 0.000 0.894 269 Q CB -0.516 28.247 28.738 0.041 0.000 0.965 269 Q HN 0.750 nan 8.270 nan 0.000 0.475 270 F N -0.137 119.777 119.950 -0.059 0.000 2.780 270 F HA 0.125 4.652 4.527 0.000 0.000 0.299 270 F C 0.694 176.500 175.800 0.010 0.000 1.146 270 F CA 0.232 58.233 58.000 0.001 0.000 1.428 270 F CB 0.373 39.406 39.000 0.055 0.000 1.115 270 F HN -0.095 nan 8.300 nan 0.000 0.583 271 L N -0.024 121.280 121.223 0.135 0.000 2.349 271 L HA 0.228 4.568 4.340 0.000 0.000 0.278 271 L C 1.466 178.331 176.870 -0.009 0.000 0.996 271 L CA -0.392 54.494 54.840 0.078 0.000 0.825 271 L CB 1.739 43.875 42.059 0.129 0.000 1.243 271 L HN -0.010 nan 8.230 nan 0.000 0.412 272 T N -1.009 113.530 114.554 -0.025 0.000 2.803 272 T HA -0.192 4.158 4.350 0.000 0.000 0.269 272 T C 1.703 176.353 174.700 -0.084 0.000 1.052 272 T CA 1.198 63.261 62.100 -0.062 0.000 1.136 272 T CB 0.024 68.854 68.868 -0.063 0.000 0.864 272 T HN 0.634 nan 8.240 nan 0.000 0.467 273 A N 0.686 123.468 122.820 -0.065 0.000 1.902 273 A HA -0.022 4.298 4.320 0.000 0.000 0.217 273 A C 2.784 180.330 177.584 -0.064 0.000 1.181 273 A CA 1.505 53.485 52.037 -0.095 0.000 0.623 273 A CB -1.376 17.596 19.000 -0.046 0.000 0.818 273 A HN 0.719 nan 8.150 nan 0.000 0.443 274 C N -1.151 118.123 119.300 -0.043 0.000 2.466 274 C HA -0.003 4.457 4.460 0.000 0.000 0.278 274 C C 2.806 177.693 174.990 -0.171 0.000 1.288 274 C CA 0.872 59.813 59.018 -0.128 0.000 1.722 274 C CB -1.314 26.220 27.740 -0.343 0.000 2.017 274 C HN 0.602 nan 8.230 nan 0.000 0.488 275 R N 1.075 121.481 120.500 -0.157 0.000 2.120 275 R HA -0.098 4.243 4.340 0.000 0.000 0.234 275 R C 1.920 178.152 176.300 -0.114 0.000 1.123 275 R CA 1.638 57.653 56.100 -0.141 0.000 0.975 275 R CB -0.304 29.927 30.300 -0.115 0.000 0.866 275 R HN 0.449 nan 8.270 nan 0.000 0.446 276 S N -0.773 114.859 115.700 -0.112 0.000 2.575 276 S HA 0.155 4.626 4.470 0.000 0.000 0.215 276 S C 0.849 175.388 174.600 -0.102 0.000 0.966 276 S CA 0.457 58.591 58.200 -0.109 0.000 0.911 276 S CB 1.243 64.363 63.200 -0.133 0.000 0.780 276 S HN 0.623 nan 8.310 nan 0.000 0.514 277 G N 2.419 111.167 108.800 -0.085 0.000 2.225 277 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 277 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 277 G C 0.202 175.074 174.900 -0.047 0.000 1.060 277 G CA -0.279 44.794 45.100 -0.046 0.000 0.833 277 G HN 0.493 nan 8.290 nan 0.000 0.498 278 R N -0.833 119.609 120.500 -0.097 0.000 2.700 278 R HA 0.254 4.595 4.340 0.000 0.000 0.399 278 R C -0.244 176.023 176.300 -0.055 0.000 1.115 278 R CA -0.504 55.488 56.100 -0.180 0.000 1.058 278 R CB 0.660 30.564 30.300 -0.660 0.000 1.389 278 R HN 0.425 nan 8.270 nan 0.000 0.582 279 Y N 0.643 120.888 120.300 -0.092 0.000 2.328 279 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 279 Y C -0.721 175.153 175.900 -0.045 0.000 1.008 279 Y CA -0.786 57.284 58.100 -0.050 0.000 1.129 279 Y CB 1.095 39.584 38.460 0.049 0.000 1.185 279 Y HN -0.248 nan 8.280 nan 0.000 0.476 280 V N 8.138 127.703 119.914 -0.583 0.000 2.487 280 V HA 0.373 4.493 4.120 0.000 0.000 0.298 280 V C -0.532 175.344 176.094 -0.363 0.000 1.028 280 V CA -0.976 61.090 62.300 -0.391 0.000 0.860 280 V CB 1.601 33.152 31.823 -0.454 0.000 0.991 280 V HN 0.697 nan 8.190 nan 0.000 0.427 281 L N 5.793 126.940 121.223 -0.128 0.000 2.282 281 L HA 0.587 4.927 4.340 0.000 0.000 0.288 281 L C -0.765 176.268 176.870 0.271 0.000 1.033 281 L CA -0.371 54.507 54.840 0.064 0.000 0.807 281 L CB 1.450 43.581 42.059 0.121 0.000 1.209 281 L HN 0.413 nan 8.230 nan 0.000 0.423 282 I N 1.872 122.608 120.570 0.277 0.000 2.509 282 I HA 0.189 4.359 4.170 0.000 0.000 0.293 282 I C 0.422 176.493 176.117 -0.076 0.000 1.020 282 I CA -0.447 60.963 61.300 0.183 0.000 1.088 282 I CB 1.963 40.015 38.000 0.087 0.000 1.267 282 I HN 0.466 nan 8.210 nan 0.000 0.430 283 S N 5.180 120.733 115.700 -0.245 0.000 2.546 283 S HA 0.029 4.499 4.470 0.000 0.000 0.290 283 S C 1.406 175.714 174.600 -0.487 0.000 1.262 283 S CA 0.069 57.771 58.200 -0.831 0.000 1.083 283 S CB 0.128 62.981 63.200 -0.578 0.000 0.859 283 S HN 0.681 nan 8.310 nan 0.000 0.495 284 R N 3.436 123.621 120.500 -0.525 0.000 2.075 284 R HA -0.104 4.237 4.340 0.000 0.000 0.232 284 R C 2.170 178.374 176.300 -0.159 0.000 1.126 284 R CA 1.917 57.894 56.100 -0.205 0.000 0.963 284 R CB -0.315 29.908 30.300 -0.127 0.000 0.858 284 R HN 0.916 nan 8.270 nan 0.000 0.435 285 E N 0.339 120.411 120.200 -0.214 0.000 2.070 285 E HA -0.253 4.097 4.350 0.000 0.000 0.197 285 E C 1.466 177.993 176.600 -0.122 0.000 1.004 285 E CA 1.981 58.292 56.400 -0.148 0.000 0.805 285 E CB 0.099 29.715 29.700 -0.141 0.000 0.744 285 E HN 0.407 nan 8.360 nan 0.000 0.451 286 E N 0.231 120.356 120.200 -0.124 0.000 2.107 286 E HA -0.078 4.273 4.350 0.000 0.000 0.191 286 E C 1.864 178.423 176.600 -0.069 0.000 0.982 286 E CA 1.081 57.429 56.400 -0.086 0.000 0.809 286 E CB -0.186 29.469 29.700 -0.074 0.000 0.756 286 E HN 0.392 nan 8.360 nan 0.000 0.459 287 A N 1.217 124.006 122.820 -0.052 0.000 2.019 287 A HA -0.114 4.206 4.320 0.000 0.000 0.219 287 A C 2.190 179.781 177.584 0.011 0.000 1.164 287 A CA 1.288 53.342 52.037 0.028 0.000 0.644 287 A CB -0.794 18.282 19.000 0.126 0.000 0.805 287 A HN 0.440 nan 8.150 nan 0.000 0.449 288 I N -3.810 116.689 120.570 -0.118 0.000 3.603 288 I HA 0.181 4.351 4.170 0.000 0.000 0.297 288 I C 1.007 176.928 176.117 -0.327 0.000 1.269 288 I CA 0.161 61.231 61.300 -0.384 0.000 1.361 288 I CB -0.115 37.561 38.000 -0.540 0.000 1.063 288 I HN 0.127 nan 8.210 nan 0.000 0.448 289 S N 3.078 118.673 115.700 -0.175 0.000 2.572 289 S HA 0.028 4.498 4.470 0.000 0.000 0.279 289 S C 1.130 175.664 174.600 -0.110 0.000 1.341 289 S CA 0.050 58.175 58.200 -0.125 0.000 1.043 289 S CB 0.387 63.540 63.200 -0.078 0.000 0.887 289 S HN 0.677 nan 8.310 nan 0.000 0.516 290 N N 2.104 120.757 118.700 -0.078 0.000 2.461 290 N HA -0.004 4.736 4.740 0.000 0.000 0.188 290 N C 0.318 175.778 175.510 -0.084 0.000 1.134 290 N CA 0.285 53.301 53.050 -0.057 0.000 0.878 290 N CB -0.477 38.018 38.487 0.013 0.000 0.972 290 N HN 0.447 nan 8.380 nan 0.000 0.456 291 S N -1.025 114.632 115.700 -0.072 0.000 2.601 291 S HA 0.277 4.748 4.470 0.000 0.000 0.271 291 S C 0.677 175.121 174.600 -0.259 0.000 1.305 291 S CA -0.803 57.370 58.200 -0.045 0.000 1.022 291 S CB 0.266 63.500 63.200 0.056 0.000 0.940 291 S HN 0.046 nan 8.310 nan 0.000 0.525 292 F N 1.222 121.041 119.950 -0.218 0.000 2.234 292 F HA 0.050 4.577 4.527 0.000 0.000 0.299 292 F C 2.722 178.449 175.800 -0.121 0.000 1.087 292 F CA 1.268 59.122 58.000 -0.244 0.000 1.340 292 F CB -0.937 37.921 39.000 -0.237 0.000 1.031 292 F HN 0.800 nan 8.300 nan 0.000 0.500 293 A N -0.578 122.304 122.820 0.104 0.000 1.883 293 A HA -0.211 4.109 4.320 0.000 0.000 0.217 293 A C 2.433 180.028 177.584 0.017 0.000 1.186 293 A CA 2.234 54.307 52.037 0.060 0.000 0.624 293 A CB -1.175 17.855 19.000 0.050 0.000 0.822 293 A HN 0.300 nan 8.150 nan 0.000 0.444 294 S N -0.201 115.484 115.700 -0.024 0.000 2.368 294 S HA -0.114 4.356 4.470 0.000 0.000 0.225 294 S C 1.834 176.403 174.600 -0.052 0.000 1.030 294 S CA 1.468 59.640 58.200 -0.047 0.000 0.999 294 S CB -0.510 62.646 63.200 -0.074 0.000 0.844 294 S HN 0.504 nan 8.310 nan 0.000 0.459 295 L N 0.842 122.001 121.223 -0.106 0.000 2.042 295 L HA -0.137 4.203 4.340 0.000 0.000 0.210 295 L C 2.766 179.672 176.870 0.061 0.000 1.076 295 L CA 1.369 56.153 54.840 -0.094 0.000 0.749 295 L CB -1.204 40.639 42.059 -0.360 0.000 0.893 295 L HN 0.426 nan 8.230 nan 0.000 0.432 296 G N 0.174 109.021 108.800 0.079 0.000 2.421 296 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 296 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 296 G C 1.020 175.956 174.900 0.061 0.000 1.171 296 G CA 0.181 45.340 45.100 0.099 0.000 0.775 296 G HN 0.086 nan 8.290 nan 0.000 0.543 300 A N 0.310 123.152 122.820 0.038 0.000 1.898 300 A HA -0.112 4.208 4.320 0.000 0.000 0.216 300 A C 1.976 179.577 177.584 0.027 0.000 1.181 300 A CA 1.978 54.035 52.037 0.033 0.000 0.620 300 A CB -0.605 18.416 19.000 0.035 0.000 0.819 300 A HN 0.613 nan 8.150 nan 0.000 0.442 301 Q N -0.602 119.213 119.800 0.025 0.000 2.079 301 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 301 Q C 2.058 178.079 176.000 0.035 0.000 0.974 301 Q CA 1.416 57.241 55.803 0.038 0.000 0.840 301 Q CB -0.310 28.457 28.738 0.049 0.000 0.898 301 Q HN 0.731 nan 8.270 nan 0.000 0.430 302 I N 0.820 121.384 120.570 -0.011 0.000 2.163 302 I HA -0.359 3.811 4.170 0.000 0.000 0.243 302 I C 2.724 178.817 176.117 -0.041 0.000 1.085 302 I CA 1.411 62.678 61.300 -0.056 0.000 1.347 302 I CB -0.353 37.545 38.000 -0.170 0.000 1.044 302 I HN 0.320 nan 8.210 nan 0.000 0.408 303 Q N 0.825 120.626 119.800 0.002 0.000 2.014 303 Q HA -0.272 4.068 4.340 0.000 0.000 0.207 303 Q C 2.344 178.343 176.000 -0.002 0.000 0.993 303 Q CA 2.953 58.767 55.803 0.018 0.000 0.850 303 Q CB -0.081 28.676 28.738 0.032 0.000 0.916 303 Q HN 0.608 nan 8.270 nan 0.000 0.417 304 S N -0.549 115.154 115.700 0.005 0.000 2.436 304 S HA -0.085 4.386 4.470 0.000 0.000 0.228 304 S C 1.841 176.437 174.600 -0.006 0.000 1.014 304 S CA 0.558 58.763 58.200 0.008 0.000 0.950 304 S CB -0.092 63.121 63.200 0.021 0.000 0.784 304 S HN 0.348 nan 8.310 nan 0.000 0.504 305 Q N 0.958 120.745 119.800 -0.021 0.000 2.119 305 Q HA 0.149 4.489 4.340 0.000 0.000 0.201 305 Q C 2.261 178.156 176.000 -0.175 0.000 0.972 305 Q CA 1.170 56.945 55.803 -0.046 0.000 0.847 305 Q CB -0.309 28.420 28.738 -0.014 0.000 0.903 305 Q HN 0.631 nan 8.270 nan 0.000 0.433 306 I N -0.323 120.043 120.570 -0.340 0.000 2.339 306 I HA -0.095 4.075 4.170 0.000 0.000 0.245 306 I C 1.931 177.948 176.117 -0.167 0.000 1.096 306 I CA 0.946 61.853 61.300 -0.654 0.000 1.408 306 I CB -0.068 37.481 38.000 -0.751 0.000 1.092 306 I HN -0.006 nan 8.210 nan 0.000 0.423 307 A N -0.101 122.683 122.820 -0.060 0.000 2.252 307 A HA 0.347 4.668 4.320 0.000 0.000 0.213 307 A C 1.677 179.280 177.584 0.030 0.000 1.188 307 A CA 0.690 52.738 52.037 0.019 0.000 0.863 307 A CB -0.134 18.884 19.000 0.030 0.000 0.893 307 A HN 0.396 nan 8.150 nan 0.000 0.495 308 G N -0.884 107.929 108.800 0.021 0.000 3.993 308 G HA2 0.414 4.375 3.960 0.000 0.000 0.294 308 G HA3 0.414 4.375 3.960 0.000 0.000 0.294 308 G C 0.071 174.992 174.900 0.036 0.000 1.043 308 G CA -0.297 44.820 45.100 0.028 0.000 0.839 308 G HN 0.155 nan 8.290 nan 0.000 0.516 309 R N 1.669 122.200 120.500 0.052 0.000 2.718 309 R HA 0.353 4.693 4.340 0.000 0.000 0.266 309 R C -2.564 173.776 176.300 0.068 0.000 1.776 309 R CA -1.529 54.606 56.100 0.058 0.000 1.567 309 R CB 0.647 30.987 30.300 0.066 0.000 1.336 309 R HN 0.043 nan 8.270 nan 0.000 0.619 310 P HA 0.117 nan 4.420 nan 0.000 0.271 310 P C -0.726 176.594 177.300 0.034 0.000 1.220 310 P CA 0.042 63.169 63.100 0.045 0.000 0.768 310 P CB 1.006 32.726 31.700 0.033 0.000 0.848 311 L N 4.684 125.923 121.223 0.028 0.000 2.334 311 L HA 0.458 4.798 4.340 0.000 0.000 0.276 311 L C -0.947 175.924 176.870 0.003 0.000 1.014 311 L CA -1.923 52.924 54.840 0.012 0.000 0.815 311 L CB 1.024 43.085 42.059 0.004 0.000 1.268 311 L HN 0.410 nan 8.230 nan 0.000 0.428 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 312 P CB 0.000 31.696 31.700 -0.007 0.000 0.726