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 1nec_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N 3.896 124.458 120.570 -0.014 0.000 2.353 2 I HA -0.034 4.236 4.170 0.166 0.000 0.248 2 I C 1.579 177.688 176.117 -0.014 0.000 1.119 2 I CA 0.894 62.184 61.300 -0.017 0.000 1.417 2 I CB -0.079 37.911 38.000 -0.016 0.000 1.078 2 I HN 0.623 nan 8.210 nan 0.000 0.421 3 I N -0.136 120.427 120.570 -0.011 0.000 2.286 3 I HA -0.240 4.030 4.170 0.166 0.000 0.248 3 I C 2.545 178.657 176.117 -0.009 0.000 1.115 3 I CA 1.191 62.486 61.300 -0.009 0.000 1.392 3 I CB -1.754 36.242 38.000 -0.006 0.000 1.065 3 I HN 0.162 nan 8.210 nan 0.000 0.418 4 S N 0.529 116.223 115.700 -0.010 0.000 2.368 4 S HA -0.099 4.470 4.470 0.166 0.000 0.225 4 S C 2.287 176.880 174.600 -0.011 0.000 1.030 4 S CA 0.985 59.179 58.200 -0.010 0.000 0.999 4 S CB -0.208 62.987 63.200 -0.009 0.000 0.844 4 S HN 0.240 nan 8.310 nan 0.000 0.459 5 V N 2.123 122.028 119.914 -0.014 0.000 2.255 5 V HA -0.268 3.952 4.120 0.166 0.000 0.247 5 V C 2.675 178.759 176.094 -0.018 0.000 1.051 5 V CA 1.884 64.172 62.300 -0.019 0.000 1.018 5 V CB -1.295 30.511 31.823 -0.028 0.000 0.641 5 V HN 0.551 nan 8.190 nan 0.000 0.445 6 A N -0.265 122.544 122.820 -0.017 0.000 1.917 6 A HA -0.215 4.205 4.320 0.166 0.000 0.219 6 A C 2.154 179.732 177.584 -0.009 0.000 1.182 6 A CA 2.204 54.233 52.037 -0.014 0.000 0.633 6 A CB -0.612 18.381 19.000 -0.011 0.000 0.819 6 A HN 0.565 nan 8.150 nan 0.000 0.448 7 L N -1.476 119.742 121.223 -0.008 0.000 2.313 7 L HA -0.049 4.391 4.340 0.166 0.000 0.214 7 L C 2.197 179.062 176.870 -0.008 0.000 1.119 7 L CA 0.752 55.588 54.840 -0.008 0.000 0.809 7 L CB -0.246 41.808 42.059 -0.009 0.000 0.933 7 L HN 0.173 nan 8.230 nan 0.000 0.449 8 K N 0.907 121.303 120.400 -0.006 0.000 2.242 8 K HA 0.063 4.483 4.320 0.166 0.000 0.200 8 K C 0.785 177.400 176.600 0.025 0.000 1.050 8 K CA 0.172 56.456 56.287 -0.004 0.000 0.981 8 K CB -0.135 32.363 32.500 -0.003 0.000 0.795 8 K HN 0.345 nan 8.250 nan 0.000 0.477 9 R N 2.507 123.020 120.500 0.022 0.000 2.698 9 R HA 0.021 4.461 4.340 0.166 0.000 0.266 9 R C 0.242 176.584 176.300 0.070 0.000 1.026 9 R CA 0.303 56.421 56.100 0.030 0.000 1.102 9 R CB -0.041 30.243 30.300 -0.027 0.000 0.978 9 R HN 0.179 nan 8.270 nan 0.000 0.436 10 H N -0.914 118.094 119.070 -0.104 0.000 3.008 10 H HA 0.312 4.952 4.556 0.140 0.000 0.354 10 H C -1.451 173.804 175.328 -0.122 0.000 1.252 10 H CA -1.199 54.778 56.048 -0.118 0.000 1.117 10 H CB 1.278 30.945 29.762 -0.158 0.000 1.857 10 H HN 0.582 nan 8.280 nan 0.000 0.547 11 S N 1.657 117.206 115.700 -0.252 0.000 2.405 11 S HA 0.154 4.724 4.470 0.166 0.000 0.291 11 S C -0.107 174.255 174.600 -0.397 0.000 1.137 11 S CA -0.319 57.720 58.200 -0.268 0.000 1.061 11 S CB -0.140 62.996 63.200 -0.107 0.000 1.001 11 S HN 0.544 nan 8.310 nan 0.000 0.507 12 T N 5.011 119.233 114.554 -0.553 0.000 2.853 12 T HA 0.081 4.530 4.350 0.166 0.000 0.298 12 T C 1.224 175.700 174.700 -0.373 0.000 0.978 12 T CA -0.297 61.455 62.100 -0.579 0.000 1.152 12 T CB 0.423 68.772 68.868 -0.865 0.000 0.914 12 T HN 0.396 nan 8.240 nan 0.000 0.539 13 K N 1.287 121.469 120.400 -0.363 0.000 2.323 13 K HA 0.342 4.762 4.320 0.166 0.000 0.197 13 K C 0.647 177.169 176.600 -0.130 0.000 1.043 13 K CA 0.182 56.306 56.287 -0.271 0.000 0.997 13 K CB 0.574 32.729 32.500 -0.575 0.000 0.807 13 K HN 0.651 nan 8.250 nan 0.000 0.497 14 A N 0.856 123.559 122.820 -0.194 0.000 2.427 14 A HA 0.667 5.087 4.320 0.166 0.000 0.298 14 A C -1.348 176.137 177.584 -0.165 0.000 1.036 14 A CA -0.680 51.331 52.037 -0.044 0.000 0.701 14 A CB 0.731 19.765 19.000 0.056 0.000 1.250 14 A HN 0.016 nan 8.150 nan 0.000 0.412 15 F N 1.008 120.999 119.950 0.069 0.000 2.425 15 F HA 0.410 5.047 4.527 0.183 0.000 0.331 15 F C 0.523 176.359 175.800 0.060 0.000 1.085 15 F CA -0.229 57.812 58.000 0.069 0.000 1.028 15 F CB 1.552 40.581 39.000 0.048 0.000 1.177 15 F HN 0.591 nan 8.300 nan 0.000 0.487 16 D N 1.805 122.350 120.400 0.242 0.000 2.339 16 D HA 0.249 4.989 4.640 0.166 0.000 0.256 16 D C 0.617 177.013 176.300 0.160 0.000 1.214 16 D CA 0.056 54.146 54.000 0.149 0.000 0.877 16 D CB 1.576 42.425 40.800 0.081 0.000 1.111 16 D HN 0.628 nan 8.370 nan 0.000 0.478 17 A N 2.968 125.856 122.820 0.114 0.000 2.206 17 A HA -0.062 4.357 4.320 0.166 0.000 0.211 17 A C 1.852 179.472 177.584 0.059 0.000 1.158 17 A CA 1.074 53.161 52.037 0.083 0.000 0.761 17 A CB -0.233 18.805 19.000 0.063 0.000 0.801 17 A HN 0.550 nan 8.150 nan 0.000 0.473 18 S N -0.999 114.733 115.700 0.054 0.000 2.524 18 S HA 0.176 4.746 4.470 0.166 0.000 0.216 18 S C 0.567 175.191 174.600 0.040 0.000 0.987 18 S CA -0.096 58.124 58.200 0.034 0.000 0.909 18 S CB -0.044 63.166 63.200 0.018 0.000 0.781 18 S HN 0.426 nan 8.310 nan 0.000 0.521 19 K N 1.755 122.199 120.400 0.074 0.000 2.240 19 K HA 0.451 4.871 4.320 0.166 0.000 0.271 19 K C -0.683 176.029 176.600 0.186 0.000 1.018 19 K CA -0.543 55.802 56.287 0.096 0.000 0.874 19 K CB 0.912 33.445 32.500 0.054 0.000 1.098 19 K HN 0.015 nan 8.250 nan 0.000 0.458 20 K N 2.569 123.060 120.400 0.151 0.000 2.281 20 K HA 0.443 4.863 4.320 0.166 0.000 0.242 20 K C -0.044 176.664 176.600 0.181 0.000 0.971 20 K CA -0.805 55.577 56.287 0.158 0.000 0.834 20 K CB 1.504 34.065 32.500 0.101 0.000 1.181 20 K HN 0.431 nan 8.250 nan 0.000 0.435 21 L N 1.687 123.015 121.223 0.175 0.000 2.439 21 L HA 0.141 4.581 4.340 0.166 0.000 0.269 21 L C 1.261 178.170 176.870 0.065 0.000 1.179 21 L CA -0.261 54.627 54.840 0.081 0.000 0.828 21 L CB 0.241 42.234 42.059 -0.110 0.000 1.106 21 L HN 0.760 nan 8.230 nan 0.000 0.467 22 T N -0.995 113.578 114.554 0.031 0.000 2.766 22 T HA 0.226 4.676 4.350 0.166 0.000 0.295 22 T C 1.185 175.883 174.700 -0.004 0.000 1.024 22 T CA -0.140 61.970 62.100 0.017 0.000 1.018 22 T CB 1.235 70.106 68.868 0.006 0.000 1.002 22 T HN 0.664 nan 8.240 nan 0.000 0.532 23 A N -0.139 122.682 122.820 0.003 0.000 1.972 23 A HA -0.069 4.350 4.320 0.166 0.000 0.219 23 A C 2.309 179.877 177.584 -0.027 0.000 1.169 23 A CA 1.723 53.757 52.037 -0.004 0.000 0.635 23 A CB -1.041 17.962 19.000 0.004 0.000 0.810 23 A HN 1.029 nan 8.150 nan 0.000 0.446 24 E N -0.105 120.078 120.200 -0.029 0.000 2.072 24 E HA -0.215 4.235 4.350 0.166 0.000 0.191 24 E C 1.855 178.420 176.600 -0.059 0.000 0.985 24 E CA 1.339 57.716 56.400 -0.038 0.000 0.801 24 E CB -0.102 29.581 29.700 -0.029 0.000 0.750 24 E HN 0.768 nan 8.360 nan 0.000 0.452 25 E N 0.108 120.266 120.200 -0.069 0.000 2.106 25 E HA -0.148 4.302 4.350 0.166 0.000 0.192 25 E C 2.020 178.523 176.600 -0.163 0.000 0.984 25 E CA 0.792 57.130 56.400 -0.103 0.000 0.806 25 E CB -0.089 29.556 29.700 -0.093 0.000 0.750 25 E HN 0.303 nan 8.360 nan 0.000 0.458 26 A N 1.634 124.332 122.820 -0.202 0.000 1.902 26 A HA -0.218 4.202 4.320 0.166 0.000 0.217 26 A C 2.012 179.512 177.584 -0.140 0.000 1.181 26 A CA 1.291 53.167 52.037 -0.268 0.000 0.623 26 A CB -0.274 18.610 19.000 -0.193 0.000 0.818 26 A HN 0.056 nan 8.150 nan 0.000 0.443 27 E N 0.274 120.422 120.200 -0.087 0.000 2.077 27 E HA -0.150 4.300 4.350 0.166 0.000 0.193 27 E C 1.963 178.524 176.600 -0.063 0.000 0.989 27 E CA 1.295 57.659 56.400 -0.060 0.000 0.800 27 E CB -0.319 29.356 29.700 -0.042 0.000 0.746 27 E HN 0.675 nan 8.360 nan 0.000 0.452 28 K N 0.628 120.984 120.400 -0.074 0.000 2.097 28 K HA -0.076 4.343 4.320 0.166 0.000 0.205 28 K C 2.392 178.952 176.600 -0.066 0.000 1.050 28 K CA 1.268 57.512 56.287 -0.072 0.000 0.938 28 K CB -0.375 32.077 32.500 -0.080 0.000 0.718 28 K HN 0.242 nan 8.250 nan 0.000 0.442 29 I N -0.820 119.706 120.570 -0.074 0.000 2.394 29 I HA -0.226 4.044 4.170 0.166 0.000 0.251 29 I C 1.683 177.803 176.117 0.005 0.000 1.136 29 I CA 1.384 62.689 61.300 0.009 0.000 1.425 29 I CB -0.231 37.806 38.000 0.061 0.000 1.079 29 I HN -0.073 nan 8.210 nan 0.000 0.425 30 K N 0.971 121.318 120.400 -0.088 0.000 2.148 30 K HA -0.059 4.361 4.320 0.166 0.000 0.204 30 K C 2.080 178.621 176.600 -0.099 0.000 1.050 30 K CA 1.854 58.051 56.287 -0.150 0.000 0.942 30 K CB -0.358 32.075 32.500 -0.112 0.000 0.724 30 K HN 0.409 nan 8.250 nan 0.000 0.446 31 T N 2.084 116.623 114.554 -0.024 0.000 2.777 31 T HA -0.068 4.382 4.350 0.166 0.000 0.266 31 T C 1.881 176.639 174.700 0.097 0.000 1.040 31 T CA 0.873 63.015 62.100 0.069 0.000 1.141 31 T CB -0.132 68.740 68.868 0.007 0.000 0.868 31 T HN 0.104 nan 8.240 nan 0.000 0.444 32 L N 0.453 121.690 121.223 0.023 0.000 2.017 32 L HA -0.077 4.363 4.340 0.166 0.000 0.208 32 L C 2.496 179.337 176.870 -0.048 0.000 1.073 32 L CA 1.194 56.059 54.840 0.042 0.000 0.745 32 L CB -0.642 41.471 42.059 0.090 0.000 0.894 32 L HN 0.264 nan 8.230 nan 0.000 0.432 33 L N -0.641 120.417 121.223 -0.275 0.000 2.012 33 L HA -0.295 4.144 4.340 0.166 0.000 0.210 33 L C 2.727 179.234 176.870 -0.604 0.000 1.073 33 L CA 1.641 55.998 54.840 -0.806 0.000 0.748 33 L CB -0.608 40.600 42.059 -1.419 0.000 0.891 33 L HN 0.404 nan 8.230 nan 0.000 0.431 34 Q N -0.591 119.040 119.800 -0.282 0.000 2.119 34 Q HA -0.204 4.235 4.340 0.166 0.000 0.201 34 Q C 1.738 177.662 176.000 -0.127 0.000 0.972 34 Q CA 1.594 57.331 55.803 -0.110 0.000 0.847 34 Q CB 0.002 28.703 28.738 -0.062 0.000 0.903 34 Q HN 0.512 nan 8.270 nan 0.000 0.433 35 Y N 0.314 120.616 120.300 0.004 0.000 2.461 35 Y HA 0.185 4.834 4.550 0.165 0.000 0.277 35 Y C 0.784 176.731 175.900 0.079 0.000 1.182 35 Y CA -0.090 58.042 58.100 0.054 0.000 1.276 35 Y CB 0.621 39.092 38.460 0.018 0.000 1.087 35 Y HN -0.019 nan 8.280 nan 0.000 0.519 36 S N 2.313 118.090 115.700 0.129 0.000 2.562 36 S HA 0.131 4.701 4.470 0.166 0.000 0.281 36 S C -2.134 172.642 174.600 0.293 0.000 1.333 36 S CA -1.442 56.847 58.200 0.149 0.000 1.052 36 S CB 0.348 63.541 63.200 -0.012 0.000 0.884 36 S HN 0.060 nan 8.310 nan 0.000 0.506 37 P HA 0.318 nan 4.420 nan 0.000 0.273 37 P C -1.104 176.381 177.300 0.308 0.000 1.250 37 P CA -0.397 62.841 63.100 0.230 0.000 0.793 37 P CB 0.744 32.535 31.700 0.152 0.000 1.011 38 S N -1.674 114.131 115.700 0.175 0.000 2.552 38 S HA 0.329 4.899 4.470 0.166 0.000 0.272 38 S C -0.627 173.970 174.600 -0.006 0.000 1.150 38 S CA -0.856 57.376 58.200 0.054 0.000 0.849 38 S CB 0.797 63.879 63.200 -0.196 0.000 1.113 38 S HN 0.414 nan 8.310 nan 0.000 0.458 39 S N 2.103 117.772 115.700 -0.051 0.000 2.515 39 S HA 0.375 4.945 4.470 0.166 0.000 0.285 39 S C 1.338 176.002 174.600 0.107 0.000 1.265 39 S CA 1.199 59.442 58.200 0.072 0.000 1.079 39 S CB -1.083 62.256 63.200 0.232 0.000 0.877 39 S HN 2.486 nan 8.310 nan 0.000 0.493 40 T N 1.967 116.608 114.554 0.145 0.000 6.157 40 T HA -0.303 4.147 4.350 0.166 0.000 0.281 40 T C 0.375 175.139 174.700 0.108 0.000 2.039 40 T CA 1.541 63.739 62.100 0.163 0.000 3.312 40 T CB -2.727 66.312 68.868 0.284 0.000 1.589 40 T HN 1.311 nan 8.240 nan 0.000 1.129 41 N N -0.161 118.568 118.700 0.048 0.000 2.747 41 N HA -0.229 4.611 4.740 0.166 0.000 0.249 41 N C 1.048 176.535 175.510 -0.038 0.000 1.107 41 N CA 2.165 55.222 53.050 0.013 0.000 0.707 41 N CB -1.478 37.034 38.487 0.041 0.000 1.054 41 N HN 1.289 nan 8.380 nan 0.000 0.555 42 S N -0.688 114.960 115.700 -0.088 0.000 2.406 42 S HA -0.138 4.432 4.470 0.166 0.000 0.228 42 S C 0.651 175.162 174.600 -0.148 0.000 1.020 42 S CA 1.122 59.278 58.200 -0.074 0.000 0.965 42 S CB -0.240 62.866 63.200 -0.156 0.000 0.798 42 S HN 0.500 nan 8.310 nan 0.000 0.488 43 Q N 1.594 121.053 119.800 -0.568 0.000 2.431 43 Q HA -0.106 4.334 4.340 0.166 0.000 0.344 43 Q C -2.347 173.064 176.000 -0.982 0.000 1.384 43 Q CA 0.496 55.547 55.803 -1.254 0.000 0.984 43 Q CB -1.582 26.878 28.738 -0.463 0.000 1.204 43 Q HN 0.589 nan 8.270 nan 0.000 0.392 44 P HA 0.110 nan 4.420 nan 0.000 0.208 44 P C -1.056 176.104 177.300 -0.233 0.000 1.837 44 P CA 0.108 62.897 63.100 -0.518 0.000 0.953 44 P CB -0.584 30.820 31.700 -0.494 0.000 1.870 45 W N -0.282 121.002 121.300 -0.027 0.000 3.062 45 W HA 0.694 5.455 4.660 0.168 0.000 0.336 45 W C -1.693 174.481 176.519 -0.575 0.000 1.224 45 W CA -1.385 55.797 57.345 -0.273 0.000 1.159 45 W CB 0.241 29.473 29.460 -0.380 0.000 1.454 45 W HN 0.022 nan 8.180 nan 0.000 0.569 46 H N 0.067 118.628 119.070 -0.849 0.000 2.930 46 H HA 0.702 5.357 4.556 0.166 0.000 0.371 46 H C -1.888 172.711 175.328 -1.215 0.000 1.169 46 H CA -1.231 54.156 56.048 -1.100 0.000 1.157 46 H CB 1.562 30.368 29.762 -1.592 0.000 1.789 46 H HN 0.303 nan 8.280 nan 0.000 0.547 47 F N 4.037 123.512 119.950 -0.792 0.000 2.518 47 F HA 0.426 5.052 4.527 0.165 0.000 0.323 47 F C -0.515 174.993 175.800 -0.487 0.000 1.129 47 F CA -0.777 56.842 58.000 -0.635 0.000 0.920 47 F CB 1.145 39.687 39.000 -0.764 0.000 1.160 47 F HN 0.285 nan 8.300 nan 0.000 0.440 48 I N 3.629 124.040 120.570 -0.265 0.000 2.331 48 I HA 0.375 4.645 4.170 0.166 0.000 0.292 48 I C -0.662 175.294 176.117 -0.269 0.000 0.998 48 I CA -0.667 60.470 61.300 -0.272 0.000 1.267 48 I CB 1.289 39.018 38.000 -0.451 0.000 1.386 48 I HN 0.270 nan 8.210 nan 0.000 0.476 49 V N 6.679 126.476 119.914 -0.195 0.000 2.293 49 V HA 0.536 4.756 4.120 0.166 0.000 0.275 49 V C 0.302 176.327 176.094 -0.116 0.000 1.021 49 V CA -0.580 61.628 62.300 -0.154 0.000 0.815 49 V CB 1.116 32.875 31.823 -0.107 0.000 1.025 49 V HN 0.802 nan 8.190 nan 0.000 0.448 50 A N 3.571 126.306 122.820 -0.143 0.000 2.249 50 A HA 0.657 5.076 4.320 0.166 0.000 0.314 50 A C 0.859 178.317 177.584 -0.210 0.000 1.290 50 A CA 0.113 52.070 52.037 -0.133 0.000 0.893 50 A CB 0.912 19.847 19.000 -0.108 0.000 1.165 50 A HN 0.967 nan 8.150 nan 0.000 0.530 51 S N 0.964 116.504 115.700 -0.268 0.000 2.549 51 S HA 0.102 4.672 4.470 0.166 0.000 0.225 51 S C 0.921 175.367 174.600 -0.257 0.000 1.039 51 S CA 0.581 58.498 58.200 -0.472 0.000 0.942 51 S CB -0.547 62.178 63.200 -0.792 0.000 0.881 51 S HN 1.057 nan 8.310 nan 0.000 0.503 52 T N 0.404 114.871 114.554 -0.144 0.000 2.849 52 T HA 0.424 4.874 4.350 0.166 0.000 0.284 52 T C 0.754 175.413 174.700 -0.068 0.000 1.004 52 T CA -0.456 61.593 62.100 -0.085 0.000 1.021 52 T CB 0.814 69.655 68.868 -0.045 0.000 1.013 52 T HN -0.070 nan 8.240 nan 0.000 0.527 53 E N 0.249 120.421 120.200 -0.046 0.000 2.152 53 E HA -0.072 4.378 4.350 0.166 0.000 0.192 53 E C 1.931 178.519 176.600 -0.019 0.000 0.983 53 E CA 0.827 57.207 56.400 -0.033 0.000 0.818 53 E CB -0.250 29.434 29.700 -0.026 0.000 0.758 53 E HN 0.874 nan 8.360 nan 0.000 0.467 54 E N 0.356 120.548 120.200 -0.014 0.000 2.051 54 E HA -0.127 4.323 4.350 0.166 0.000 0.192 54 E C 2.063 178.672 176.600 0.014 0.000 0.991 54 E CA 1.150 57.547 56.400 -0.004 0.000 0.799 54 E CB -0.166 29.530 29.700 -0.007 0.000 0.748 54 E HN 0.257 nan 8.360 nan 0.000 0.449 55 G N 1.171 109.986 108.800 0.025 0.000 2.418 55 G HA2 -0.253 3.806 3.960 0.166 0.000 0.217 55 G HA3 -0.253 3.806 3.960 0.166 0.000 0.217 55 G C 1.542 176.492 174.900 0.085 0.000 1.158 55 G CA 0.723 45.873 45.100 0.083 0.000 0.771 55 G HN 0.184 nan 8.290 nan 0.000 0.545 56 K N 0.587 120.993 120.400 0.009 0.000 2.097 56 K HA 0.092 4.511 4.320 0.166 0.000 0.205 56 K C 2.936 179.548 176.600 0.021 0.000 1.050 56 K CA 0.860 57.141 56.287 -0.010 0.000 0.938 56 K CB -0.199 32.267 32.500 -0.058 0.000 0.718 56 K HN 0.257 nan 8.250 nan 0.000 0.442 57 A N 1.800 124.633 122.820 0.021 0.000 1.940 57 A HA -0.193 4.227 4.320 0.166 0.000 0.219 57 A C 2.079 179.690 177.584 0.045 0.000 1.176 57 A CA 1.381 53.432 52.037 0.025 0.000 0.631 57 A CB -0.382 18.624 19.000 0.010 0.000 0.814 57 A HN 0.216 nan 8.150 nan 0.000 0.446 58 R N -0.859 119.680 120.500 0.066 0.000 2.075 58 R HA -0.049 4.391 4.340 0.166 0.000 0.232 58 R C 2.019 178.446 176.300 0.213 0.000 1.126 58 R CA 1.368 57.508 56.100 0.067 0.000 0.963 58 R CB -0.452 29.831 30.300 -0.028 0.000 0.858 58 R HN 0.396 nan 8.270 nan 0.000 0.435 59 V N 0.931 121.010 119.914 0.274 0.000 2.358 59 V HA -0.197 4.022 4.120 0.166 0.000 0.246 59 V C 2.376 178.534 176.094 0.106 0.000 1.047 59 V CA 1.874 64.293 62.300 0.198 0.000 1.035 59 V CB -0.683 31.146 31.823 0.012 0.000 0.658 59 V HN 0.393 nan 8.190 nan 0.000 0.452 60 A N -0.183 122.680 122.820 0.071 0.000 2.076 60 A HA -0.267 4.153 4.320 0.166 0.000 0.220 60 A C 2.204 179.838 177.584 0.083 0.000 1.160 60 A CA 1.900 53.974 52.037 0.061 0.000 0.653 60 A CB -0.516 18.508 19.000 0.040 0.000 0.801 60 A HN 0.586 nan 8.150 nan 0.000 0.455 61 K N 0.490 120.942 120.400 0.087 0.000 2.211 61 K HA -0.147 4.273 4.320 0.166 0.000 0.204 61 K C 2.134 178.808 176.600 0.124 0.000 1.047 61 K CA 1.541 57.881 56.287 0.088 0.000 0.935 61 K CB -0.218 32.323 32.500 0.068 0.000 0.728 61 K HN 0.701 nan 8.250 nan 0.000 0.452 62 S N 0.386 116.184 115.700 0.164 0.000 2.515 62 S HA 0.020 4.589 4.470 0.166 0.000 0.231 62 S C 1.313 176.065 174.600 0.254 0.000 0.987 62 S CA 0.431 58.767 58.200 0.226 0.000 0.936 62 S CB 0.076 63.468 63.200 0.321 0.000 0.766 62 S HN 0.205 nan 8.310 nan 0.000 0.528 63 A N 1.340 124.289 122.820 0.215 0.000 3.168 63 A HA 0.769 5.189 4.320 0.166 0.000 0.260 63 A C 0.593 178.304 177.584 0.212 0.000 1.598 63 A CA -0.193 51.992 52.037 0.247 0.000 1.285 63 A CB -1.026 18.092 19.000 0.196 0.000 1.149 63 A HN 0.699 nan 8.150 nan 0.000 0.630 64 A N -0.404 122.553 122.820 0.228 0.000 2.269 64 A HA 0.788 5.208 4.320 0.166 0.000 0.319 64 A C 1.382 179.047 177.584 0.136 0.000 1.110 64 A CA 0.265 52.396 52.037 0.156 0.000 0.847 64 A CB 0.024 19.108 19.000 0.140 0.000 1.161 64 A HN 2.165 nan 8.150 nan 0.000 0.497 65 G N 0.426 109.261 108.800 0.057 0.000 2.672 65 G HA2 -0.400 3.660 3.960 0.166 0.000 0.332 65 G HA3 -0.400 3.660 3.960 0.166 0.000 0.332 65 G C 1.242 176.131 174.900 -0.018 0.000 1.213 65 G CA 2.263 47.363 45.100 -0.001 0.000 0.980 65 G HN 2.024 nan 8.290 nan 0.000 0.548 66 T N -2.302 112.161 114.554 -0.151 0.000 3.072 66 T HA 0.118 4.568 4.350 0.166 0.000 0.266 66 T C 1.677 176.309 174.700 -0.114 0.000 1.127 66 T CA 2.030 64.005 62.100 -0.207 0.000 1.107 66 T CB -0.096 68.517 68.868 -0.425 0.000 0.910 66 T HN 0.548 nan 8.240 nan 0.000 0.513 67 Y N 0.124 120.519 120.300 0.159 0.000 2.524 67 Y HA 0.528 5.173 4.550 0.158 0.000 0.266 67 Y C 2.016 178.024 175.900 0.181 0.000 1.180 67 Y CA -1.599 56.611 58.100 0.183 0.000 1.244 67 Y CB -0.444 38.107 38.460 0.152 0.000 1.125 67 Y HN 0.088 nan 8.280 nan 0.000 0.524 68 V N -0.221 119.831 119.914 0.229 0.000 2.568 68 V HA -0.293 3.927 4.120 0.166 0.000 0.253 68 V C 1.642 177.734 176.094 -0.003 0.000 1.072 68 V CA 1.958 64.287 62.300 0.048 0.000 1.084 68 V CB -0.522 31.242 31.823 -0.099 0.000 0.676 68 V HN 0.379 nan 8.190 nan 0.000 0.469 69 F N 0.478 120.507 119.950 0.130 0.000 2.722 69 F HA 0.028 4.642 4.527 0.145 0.000 0.298 69 F C 1.842 177.732 175.800 0.150 0.000 1.175 69 F CA 0.797 58.876 58.000 0.132 0.000 1.462 69 F CB -0.290 38.783 39.000 0.123 0.000 1.111 69 F HN 0.294 nan 8.300 nan 0.000 0.592 70 N N -0.701 118.166 118.700 0.280 0.000 2.171 70 N HA -0.035 4.805 4.740 0.166 0.000 0.212 70 N C 1.741 177.348 175.510 0.160 0.000 1.184 70 N CA 0.123 53.304 53.050 0.220 0.000 0.888 70 N CB 0.044 38.667 38.487 0.227 0.000 1.038 70 N HN 0.359 nan 8.380 nan 0.000 0.517 71 E N 1.420 121.700 120.200 0.133 0.000 2.051 71 E HA -0.097 4.353 4.350 0.166 0.000 0.192 71 E C 1.387 178.034 176.600 0.079 0.000 0.991 71 E CA 0.869 57.324 56.400 0.091 0.000 0.799 71 E CB 0.262 30.001 29.700 0.064 0.000 0.748 71 E HN 0.093 nan 8.360 nan 0.000 0.449 72 R N 0.604 121.158 120.500 0.090 0.000 2.120 72 R HA -0.096 4.343 4.340 0.166 0.000 0.234 72 R C 2.239 178.624 176.300 0.141 0.000 1.123 72 R CA 1.018 57.178 56.100 0.100 0.000 0.975 72 R CB -0.212 30.154 30.300 0.109 0.000 0.866 72 R HN 0.207 nan 8.270 nan 0.000 0.446 73 K N 0.024 120.533 120.400 0.180 0.000 2.147 73 K HA -0.056 4.364 4.320 0.166 0.000 0.205 73 K C 2.138 178.770 176.600 0.052 0.000 1.049 73 K CA 1.371 57.812 56.287 0.256 0.000 0.936 73 K CB -0.084 32.584 32.500 0.279 0.000 0.722 73 K HN 0.125 nan 8.250 nan 0.000 0.446 74 M N 0.182 119.792 119.600 0.018 0.000 2.200 74 M HA -0.074 4.506 4.480 0.166 0.000 0.265 74 M C 1.829 178.084 176.300 -0.075 0.000 1.066 74 M CA 1.351 56.616 55.300 -0.058 0.000 1.127 74 M CB -0.055 32.529 32.600 -0.027 0.000 1.379 74 M HN 0.055 nan 8.290 nan 0.000 0.420 75 L N -0.531 120.678 121.223 -0.024 0.000 2.209 75 L HA -0.081 4.358 4.340 0.166 0.000 0.207 75 L C 1.490 178.343 176.870 -0.028 0.000 1.094 75 L CA 0.641 55.468 54.840 -0.022 0.000 0.790 75 L CB -0.299 41.765 42.059 0.008 0.000 0.932 75 L HN 0.173 nan 8.230 nan 0.000 0.447 76 D N 0.313 120.711 120.400 -0.002 0.000 2.333 76 D HA 0.121 4.861 4.640 0.166 0.000 0.208 76 D C 1.049 177.321 176.300 -0.047 0.000 0.984 76 D CA 0.365 54.385 54.000 0.034 0.000 0.873 76 D CB 0.141 41.028 40.800 0.145 0.000 0.935 76 D HN 0.209 nan 8.370 nan 0.000 0.521 77 A N 0.430 123.065 122.820 -0.309 0.000 2.346 77 A HA 0.254 4.674 4.320 0.166 0.000 0.252 77 A C 1.639 179.065 177.584 -0.264 0.000 1.089 77 A CA 0.141 51.805 52.037 -0.621 0.000 0.797 77 A CB 0.813 19.089 19.000 -1.207 0.000 1.047 77 A HN 0.052 nan 8.150 nan 0.000 0.494 78 S N -0.241 115.365 115.700 -0.155 0.000 2.345 78 S HA -0.035 4.535 4.470 0.166 0.000 0.219 78 S C 0.550 175.085 174.600 -0.109 0.000 1.031 78 S CA 1.286 59.474 58.200 -0.019 0.000 0.984 78 S CB -0.394 62.900 63.200 0.157 0.000 0.874 78 S HN 0.782 nan 8.310 nan 0.000 0.451 79 H N -0.767 118.214 119.070 -0.149 0.000 2.600 79 H HA 0.652 5.306 4.556 0.164 0.000 0.357 79 H C -1.287 173.945 175.328 -0.160 0.000 1.106 79 H CA -0.492 55.481 56.048 -0.125 0.000 1.193 79 H CB 1.905 31.615 29.762 -0.086 0.000 1.594 79 H HN 0.058 nan 8.280 nan 0.000 0.526 80 V N 4.203 124.062 119.914 -0.090 0.000 2.444 80 V HA 0.314 4.534 4.120 0.166 0.000 0.294 80 V C -0.530 175.470 176.094 -0.156 0.000 1.022 80 V CA -0.768 61.452 62.300 -0.134 0.000 0.850 80 V CB 1.701 33.427 31.823 -0.161 0.000 0.992 80 V HN 0.501 nan 8.190 nan 0.000 0.426 81 V N 5.663 125.479 119.914 -0.163 0.000 2.435 81 V HA 0.496 4.715 4.120 0.166 0.000 0.290 81 V C -0.129 175.808 176.094 -0.261 0.000 1.030 81 V CA -0.622 61.502 62.300 -0.293 0.000 0.881 81 V CB 1.883 33.401 31.823 -0.508 0.000 0.983 81 V HN 0.596 nan 8.190 nan 0.000 0.445 82 V N 5.181 124.902 119.914 -0.322 0.000 2.370 82 V HA 0.468 4.687 4.120 0.166 0.000 0.283 82 V C -0.586 175.379 176.094 -0.215 0.000 1.023 82 V CA -0.446 61.700 62.300 -0.258 0.000 0.857 82 V CB 1.225 32.846 31.823 -0.337 0.000 0.985 82 V HN 0.641 nan 8.190 nan 0.000 0.443 83 F N 3.441 123.282 119.950 -0.181 0.000 2.405 83 F HA 0.551 5.178 4.527 0.166 0.000 0.355 83 F C 0.469 176.196 175.800 -0.123 0.000 1.121 83 F CA -0.275 57.665 58.000 -0.100 0.000 1.112 83 F CB 1.097 40.026 39.000 -0.117 0.000 1.126 83 F HN 0.412 nan 8.300 nan 0.000 0.481 84 C N 2.573 121.824 119.300 -0.082 0.000 2.507 84 C HA 0.898 5.458 4.460 0.166 0.000 0.319 84 C C 0.240 175.265 174.990 0.058 0.000 1.208 84 C CA -1.051 57.959 59.018 -0.014 0.000 1.619 84 C CB 0.814 28.505 27.740 -0.082 0.000 2.230 84 C HN 0.937 nan 8.230 nan 0.000 0.492 85 A N 2.156 125.070 122.820 0.156 0.000 2.306 85 A HA 0.660 5.080 4.320 0.166 0.000 0.330 85 A C -0.261 177.445 177.584 0.203 0.000 1.146 85 A CA -0.530 51.604 52.037 0.163 0.000 0.827 85 A CB 0.462 19.529 19.000 0.112 0.000 1.178 85 A HN 0.893 nan 8.150 nan 0.000 0.490 86 K N 0.215 120.636 120.400 0.035 0.000 2.319 86 K HA 0.187 4.606 4.320 0.166 0.000 0.265 86 K C 1.086 177.558 176.600 -0.214 0.000 1.000 86 K CA 0.716 56.813 56.287 -0.317 0.000 0.943 86 K CB 0.485 32.627 32.500 -0.596 0.000 0.950 86 K HN 0.829 nan 8.250 nan 0.000 0.485 87 T N -1.694 112.702 114.554 -0.263 0.000 3.057 87 T HA 0.245 4.695 4.350 0.166 0.000 0.254 87 T C 0.388 175.016 174.700 -0.120 0.000 1.094 87 T CA -0.099 61.917 62.100 -0.139 0.000 1.088 87 T CB 0.309 69.109 68.868 -0.113 0.000 0.934 87 T HN 0.547 nan 8.240 nan 0.000 0.497 88 A N 0.831 123.552 122.820 -0.166 0.000 2.566 88 A HA 0.705 5.125 4.320 0.166 0.000 0.297 88 A C -1.064 176.446 177.584 -0.123 0.000 1.059 88 A CA -0.966 51.011 52.037 -0.101 0.000 0.691 88 A CB 1.235 20.189 19.000 -0.076 0.000 1.282 88 A HN 0.208 nan 8.150 nan 0.000 0.401 89 M N 3.656 123.234 119.600 -0.036 0.000 2.135 89 M HA 0.280 4.860 4.480 0.166 0.000 0.345 89 M C -0.318 176.002 176.300 0.034 0.000 1.340 89 M CA -0.847 54.453 55.300 -0.000 0.000 1.162 89 M CB -0.387 32.289 32.600 0.128 0.000 1.570 89 M HN 0.696 nan 8.290 nan 0.000 0.454 90 D N 2.426 122.844 120.400 0.029 0.000 2.294 90 D HA 0.163 4.902 4.640 0.166 0.000 0.250 90 D C -0.319 176.061 176.300 0.134 0.000 1.058 90 D CA -0.442 53.597 54.000 0.065 0.000 0.950 90 D CB 0.847 41.673 40.800 0.044 0.000 1.158 90 D HN 0.444 nan 8.370 nan 0.000 0.453 91 D N 0.571 121.038 120.400 0.111 0.000 2.224 91 D HA -0.060 4.679 4.640 0.166 0.000 0.205 91 D C 1.922 178.311 176.300 0.148 0.000 0.965 91 D CA 1.062 55.142 54.000 0.134 0.000 0.852 91 D CB -0.258 40.605 40.800 0.105 0.000 0.947 91 D HN 0.587 nan 8.370 nan 0.000 0.494 92 A N 0.668 123.568 122.820 0.134 0.000 1.933 92 A HA -0.176 4.244 4.320 0.166 0.000 0.218 92 A C 2.130 179.810 177.584 0.160 0.000 1.175 92 A CA 0.863 52.974 52.037 0.123 0.000 0.628 92 A CB -1.060 18.008 19.000 0.114 0.000 0.814 92 A HN 0.397 nan 8.150 nan 0.000 0.444 93 W N 0.626 121.938 121.300 0.020 0.000 2.355 93 W HA -0.164 4.596 4.660 0.166 0.000 0.309 93 W C 1.721 178.265 176.519 0.042 0.000 1.206 93 W CA 1.663 59.018 57.345 0.016 0.000 1.284 93 W CB -0.260 29.193 29.460 -0.012 0.000 1.145 93 W HN 0.326 nan 8.180 nan 0.000 0.502 94 L N 0.290 121.660 121.223 0.244 0.000 2.046 94 L HA -0.227 4.213 4.340 0.166 0.000 0.208 94 L C 2.395 179.352 176.870 0.144 0.000 1.077 94 L CA 1.486 56.446 54.840 0.200 0.000 0.747 94 L CB -0.951 41.256 42.059 0.247 0.000 0.896 94 L HN -0.060 nan 8.230 nan 0.000 0.432 95 E N -0.253 120.007 120.200 0.099 0.000 2.152 95 E HA -0.198 4.251 4.350 0.166 0.000 0.192 95 E C 2.252 178.811 176.600 -0.068 0.000 0.983 95 E CA 0.450 56.842 56.400 -0.014 0.000 0.818 95 E CB -0.009 29.668 29.700 -0.038 0.000 0.758 95 E HN 0.347 nan 8.360 nan 0.000 0.467 96 R N 0.936 121.363 120.500 -0.123 0.000 2.091 96 R HA -0.142 4.297 4.340 0.166 0.000 0.238 96 R C 2.249 178.410 176.300 -0.231 0.000 1.136 96 R CA 1.188 57.153 56.100 -0.224 0.000 0.959 96 R CB -0.122 29.927 30.300 -0.418 0.000 0.856 96 R HN 0.006 nan 8.270 nan 0.000 0.437 97 V N 0.067 119.835 119.914 -0.242 0.000 2.270 97 V HA -0.209 4.011 4.120 0.166 0.000 0.245 97 V C 2.264 178.357 176.094 -0.001 0.000 1.043 97 V CA 1.761 63.972 62.300 -0.147 0.000 1.014 97 V CB -0.367 31.388 31.823 -0.114 0.000 0.645 97 V HN 0.287 nan 8.190 nan 0.000 0.447 98 V N 0.269 120.222 119.914 0.065 0.000 2.515 98 V HA -0.226 3.994 4.120 0.166 0.000 0.250 98 V C 2.134 178.310 176.094 0.137 0.000 1.058 98 V CA 2.363 64.757 62.300 0.156 0.000 1.064 98 V CB -0.495 31.407 31.823 0.131 0.000 0.675 98 V HN 0.605 nan 8.190 nan 0.000 0.461 99 D N -0.695 119.723 120.400 0.029 0.000 2.219 99 D HA -0.159 4.580 4.640 0.166 0.000 0.205 99 D C 2.073 178.387 176.300 0.023 0.000 0.970 99 D CA 1.197 55.210 54.000 0.021 0.000 0.851 99 D CB -0.134 40.649 40.800 -0.029 0.000 0.943 99 D HN 0.483 nan 8.370 nan 0.000 0.488 100 Q N 0.916 120.711 119.800 -0.008 0.000 2.083 100 Q HA -0.070 4.370 4.340 0.166 0.000 0.198 100 Q C 1.732 177.727 176.000 -0.008 0.000 0.969 100 Q CA 1.283 57.072 55.803 -0.024 0.000 0.838 100 Q CB -0.047 28.650 28.738 -0.068 0.000 0.900 100 Q HN 0.292 nan 8.270 nan 0.000 0.436 101 E N -0.051 120.163 120.200 0.023 0.000 2.110 101 E HA -0.211 4.239 4.350 0.166 0.000 0.193 101 E C 1.757 178.271 176.600 -0.143 0.000 0.988 101 E CA 1.050 57.411 56.400 -0.065 0.000 0.804 101 E CB -0.023 29.672 29.700 -0.008 0.000 0.745 101 E HN 0.505 nan 8.360 nan 0.000 0.458 102 E N 0.483 120.767 120.200 0.140 0.000 2.072 102 E HA -0.173 4.277 4.350 0.166 0.000 0.191 102 E C 1.984 178.616 176.600 0.053 0.000 0.985 102 E CA 0.912 57.430 56.400 0.197 0.000 0.801 102 E CB -0.036 29.849 29.700 0.308 0.000 0.750 102 E HN 0.196 nan 8.360 nan 0.000 0.452 103 A N 1.017 123.856 122.820 0.032 0.000 2.015 103 A HA -0.149 4.271 4.320 0.166 0.000 0.219 103 A C 1.560 179.137 177.584 -0.011 0.000 1.163 103 A CA 1.516 53.558 52.037 0.009 0.000 0.646 103 A CB -0.179 18.823 19.000 0.003 0.000 0.806 103 A HN 0.230 nan 8.150 nan 0.000 0.448 104 D N -1.240 119.138 120.400 -0.036 0.000 2.340 104 D HA 0.239 4.979 4.640 0.166 0.000 0.220 104 D C 1.304 177.563 176.300 -0.069 0.000 1.039 104 D CA 1.078 55.051 54.000 -0.045 0.000 0.866 104 D CB 0.132 40.903 40.800 -0.048 0.000 0.913 104 D HN 0.584 nan 8.370 nan 0.000 0.523 105 G N 1.362 110.111 108.800 -0.083 0.000 2.131 105 G HA2 -0.332 3.728 3.960 0.166 0.000 0.223 105 G HA3 -0.332 3.728 3.960 0.166 0.000 0.223 105 G C 1.146 175.955 174.900 -0.151 0.000 0.990 105 G CA -0.057 44.995 45.100 -0.080 0.000 0.671 105 G HN 0.312 nan 8.290 nan 0.000 0.521 106 R N -1.186 119.117 120.500 -0.328 0.000 2.236 106 R HA 0.236 4.675 4.340 0.166 0.000 0.208 106 R C 0.118 176.086 176.300 -0.554 0.000 1.036 106 R CA 0.705 56.501 56.100 -0.506 0.000 1.001 106 R CB 0.027 29.858 30.300 -0.782 0.000 0.896 106 R HN 0.381 nan 8.270 nan 0.000 0.464 107 F N -0.831 119.131 119.950 0.020 0.000 2.508 107 F HA 0.303 4.930 4.527 0.166 0.000 0.325 107 F C 0.709 176.518 175.800 0.016 0.000 1.090 107 F CA -1.241 56.771 58.000 0.020 0.000 0.945 107 F CB 1.491 40.503 39.000 0.020 0.000 1.156 107 F HN -0.265 nan 8.300 nan 0.000 0.463 108 N N -0.775 118.050 118.700 0.208 0.000 2.368 108 N HA 0.079 4.919 4.740 0.166 0.000 0.178 108 N C -0.166 175.402 175.510 0.097 0.000 1.076 108 N CA 0.456 53.574 53.050 0.113 0.000 0.889 108 N CB 0.590 39.125 38.487 0.081 0.000 1.040 108 N HN 0.715 nan 8.380 nan 0.000 0.463 109 T N -3.718 110.899 114.554 0.106 0.000 2.864 109 T HA 0.372 4.822 4.350 0.166 0.000 0.299 109 T C -2.415 172.309 174.700 0.040 0.000 1.166 109 T CA -1.773 60.362 62.100 0.060 0.000 1.007 109 T CB 2.166 71.058 68.868 0.040 0.000 1.219 109 T HN -0.325 nan 8.240 nan 0.000 0.506 110 P HA 0.038 nan 4.420 nan 0.000 0.219 110 P C 1.005 178.269 177.300 -0.060 0.000 1.150 110 P CA 0.972 64.054 63.100 -0.029 0.000 0.814 110 P CB 0.097 31.785 31.700 -0.019 0.000 0.787 111 E N 0.125 120.304 120.200 -0.034 0.000 2.106 111 E HA -0.094 4.356 4.350 0.166 0.000 0.192 111 E C 2.168 178.737 176.600 -0.052 0.000 0.984 111 E CA 1.469 57.848 56.400 -0.035 0.000 0.806 111 E CB -1.196 28.497 29.700 -0.011 0.000 0.750 111 E HN 0.181 nan 8.360 nan 0.000 0.458 112 A N 1.009 123.810 122.820 -0.032 0.000 1.930 112 A HA -0.191 4.228 4.320 0.166 0.000 0.217 112 A C 2.080 179.482 177.584 -0.303 0.000 1.175 112 A CA 1.625 53.651 52.037 -0.018 0.000 0.627 112 A CB -0.373 18.713 19.000 0.145 0.000 0.815 112 A HN 0.148 nan 8.150 nan 0.000 0.443 113 K N -0.160 119.904 120.400 -0.559 0.000 2.057 113 K HA -0.049 4.370 4.320 0.166 0.000 0.206 113 K C 2.145 178.440 176.600 -0.508 0.000 1.050 113 K CA 1.174 56.794 56.287 -1.112 0.000 0.935 113 K CB -0.341 31.688 32.500 -0.786 0.000 0.715 113 K HN 0.320 nan 8.250 nan 0.000 0.439 114 A N 1.206 123.879 122.820 -0.245 0.000 1.940 114 A HA -0.119 4.301 4.320 0.166 0.000 0.219 114 A C 2.329 179.885 177.584 -0.047 0.000 1.176 114 A CA 1.909 53.892 52.037 -0.091 0.000 0.631 114 A CB -0.768 18.198 19.000 -0.057 0.000 0.814 114 A HN 0.508 nan 8.150 nan 0.000 0.446 115 A N 0.234 123.011 122.820 -0.073 0.000 1.902 115 A HA -0.224 4.196 4.320 0.166 0.000 0.217 115 A C 2.112 179.695 177.584 -0.003 0.000 1.181 115 A CA 1.814 53.834 52.037 -0.028 0.000 0.623 115 A CB -0.665 18.326 19.000 -0.014 0.000 0.818 115 A HN 0.645 nan 8.150 nan 0.000 0.443 116 N N -0.928 117.747 118.700 -0.042 0.000 2.106 116 N HA -0.228 4.611 4.740 0.166 0.000 0.188 116 N C 1.792 177.352 175.510 0.084 0.000 1.029 116 N CA 1.878 54.960 53.050 0.053 0.000 0.848 116 N CB -0.437 38.118 38.487 0.114 0.000 1.007 116 N HN 0.639 nan 8.380 nan 0.000 0.423 117 H N 1.245 120.280 119.070 -0.058 0.000 2.319 117 H HA -0.065 4.590 4.556 0.166 0.000 0.299 117 H C 2.247 177.599 175.328 0.039 0.000 1.092 117 H CA 2.235 58.280 56.048 -0.004 0.000 1.302 117 H CB -0.167 29.565 29.762 -0.049 0.000 1.373 117 H HN 0.164 nan 8.280 nan 0.000 0.497 118 K N -0.739 119.628 120.400 -0.056 0.000 2.032 118 K HA -0.120 4.300 4.320 0.166 0.000 0.209 118 K C 2.436 179.024 176.600 -0.020 0.000 1.048 118 K CA 1.436 57.677 56.287 -0.077 0.000 0.927 118 K CB -0.561 31.923 32.500 -0.027 0.000 0.712 118 K HN 0.448 nan 8.250 nan 0.000 0.441 119 G N 0.677 109.508 108.800 0.051 0.000 2.418 119 G HA2 -0.281 3.778 3.960 0.166 0.000 0.217 119 G HA3 -0.281 3.778 3.960 0.166 0.000 0.217 119 G C 1.532 176.617 174.900 0.309 0.000 1.158 119 G CA 0.798 46.000 45.100 0.171 0.000 0.771 119 G HN 0.293 nan 8.290 nan 0.000 0.545 120 R N -0.254 120.381 120.500 0.224 0.000 2.066 120 R HA -0.057 4.382 4.340 0.166 0.000 0.232 120 R C 2.697 179.101 176.300 0.172 0.000 1.131 120 R CA 1.798 58.052 56.100 0.257 0.000 0.955 120 R CB -0.555 29.865 30.300 0.199 0.000 0.851 120 R HN 0.311 nan 8.270 nan 0.000 0.432 121 T N 0.317 114.867 114.554 -0.008 0.000 2.684 121 T HA -0.238 4.212 4.350 0.166 0.000 0.267 121 T C 1.392 176.064 174.700 -0.047 0.000 1.036 121 T CA 1.748 63.807 62.100 -0.068 0.000 1.148 121 T CB -0.544 68.190 68.868 -0.223 0.000 0.863 121 T HN 0.411 nan 8.240 nan 0.000 0.436 122 Y N 1.116 121.306 120.300 -0.183 0.000 2.128 122 Y HA -0.201 4.449 4.550 0.166 0.000 0.284 122 Y C 1.838 177.481 175.900 -0.429 0.000 1.154 122 Y CA 1.381 59.276 58.100 -0.341 0.000 1.149 122 Y CB -0.569 37.612 38.460 -0.465 0.000 0.976 122 Y HN 0.196 nan 8.280 nan 0.000 0.505 123 F N -0.137 119.794 119.950 -0.031 0.000 2.206 123 F HA -0.034 4.592 4.527 0.166 0.000 0.298 123 F C 2.603 178.250 175.800 -0.254 0.000 1.090 123 F CA 1.028 58.929 58.000 -0.165 0.000 1.323 123 F CB -1.195 37.829 39.000 0.040 0.000 1.028 123 F HN 0.146 nan 8.300 nan 0.000 0.492 124 A N 0.145 122.984 122.820 0.031 0.000 1.908 124 A HA -0.201 4.219 4.320 0.166 0.000 0.218 124 A C 1.928 179.454 177.584 -0.095 0.000 1.181 124 A CA 2.115 54.166 52.037 0.023 0.000 0.627 124 A CB -0.845 18.265 19.000 0.183 0.000 0.818 124 A HN 0.261 nan 8.150 nan 0.000 0.445 125 D N -0.907 119.391 120.400 -0.170 0.000 2.218 125 D HA -0.137 4.603 4.640 0.166 0.000 0.204 125 D C 1.813 177.911 176.300 -0.336 0.000 0.976 125 D CA 1.155 55.020 54.000 -0.224 0.000 0.853 125 D CB -0.335 40.334 40.800 -0.218 0.000 0.939 125 D HN 0.534 nan 8.370 nan 0.000 0.481 126 M N -0.145 119.148 119.600 -0.512 0.000 2.159 126 M HA -0.189 4.391 4.480 0.166 0.000 0.263 126 M C 1.844 177.822 176.300 -0.537 0.000 1.063 126 M CA 1.491 56.448 55.300 -0.572 0.000 1.110 126 M CB 0.081 32.261 32.600 -0.699 0.000 1.374 126 M HN 0.094 nan 8.290 nan 0.000 0.411 127 H N -0.502 118.350 119.070 -0.364 0.000 2.384 127 H HA 0.033 4.689 4.556 0.167 0.000 0.300 127 H C 2.127 177.366 175.328 -0.147 0.000 1.057 127 H CA 1.258 57.133 56.048 -0.289 0.000 1.370 127 H CB -0.137 29.358 29.762 -0.446 0.000 1.417 127 H HN 0.451 nan 8.280 nan 0.000 0.527 128 R N 0.257 120.750 120.500 -0.013 0.000 2.062 128 R HA -0.026 4.414 4.340 0.166 0.000 0.229 128 R C 2.324 178.597 176.300 -0.045 0.000 1.128 128 R CA 1.181 57.280 56.100 -0.003 0.000 0.960 128 R CB -0.039 30.263 30.300 0.004 0.000 0.855 128 R HN 0.049 nan 8.270 nan 0.000 0.432 129 V N 0.737 120.595 119.914 -0.092 0.000 2.484 129 V HA -0.079 4.141 4.120 0.166 0.000 0.236 129 V C 1.264 177.294 176.094 -0.107 0.000 1.062 129 V CA 1.592 63.835 62.300 -0.094 0.000 1.081 129 V CB -0.298 31.461 31.823 -0.107 0.000 0.751 129 V HN 0.117 nan 8.190 nan 0.000 0.484 130 D N 0.495 120.802 120.400 -0.155 0.000 2.085 130 D HA -0.059 4.681 4.640 0.166 0.000 0.199 130 D C 1.981 178.206 176.300 -0.124 0.000 0.981 130 D CA 1.327 55.238 54.000 -0.149 0.000 0.834 130 D CB -0.068 40.609 40.800 -0.204 0.000 0.992 130 D HN 0.272 nan 8.370 nan 0.000 0.457 131 L N -0.296 120.840 121.223 -0.145 0.000 2.477 131 L HA 0.184 4.624 4.340 0.166 0.000 0.220 131 L C 0.174 177.020 176.870 -0.041 0.000 1.106 131 L CA 0.089 54.871 54.840 -0.096 0.000 0.851 131 L CB -0.234 41.747 42.059 -0.129 0.000 0.994 131 L HN -0.038 nan 8.230 nan 0.000 0.462 132 K N 1.285 121.665 120.400 -0.033 0.000 3.150 132 K HA -0.198 4.221 4.320 0.166 0.000 0.267 132 K C -0.193 176.427 176.600 0.032 0.000 1.028 132 K CA 0.805 57.090 56.287 -0.003 0.000 0.753 132 K CB -1.402 31.092 32.500 -0.011 0.000 1.288 132 K HN 0.553 nan 8.250 nan 0.000 0.473 133 D N -0.717 119.727 120.400 0.074 0.000 2.673 133 D HA -0.032 4.708 4.640 0.166 0.000 0.278 133 D C 0.801 177.205 176.300 0.174 0.000 1.393 133 D CA 0.097 54.167 54.000 0.117 0.000 0.805 133 D CB 0.175 41.052 40.800 0.128 0.000 1.110 133 D HN 0.250 nan 8.370 nan 0.000 0.476 134 D N 1.766 122.269 120.400 0.172 0.000 2.182 134 D HA -0.266 4.474 4.640 0.166 0.000 0.201 134 D C 1.314 177.720 176.300 0.176 0.000 0.986 134 D CA 1.290 55.436 54.000 0.242 0.000 0.847 134 D CB -0.275 40.659 40.800 0.222 0.000 0.942 134 D HN 0.374 nan 8.370 nan 0.000 0.467 135 D N 0.681 121.139 120.400 0.096 0.000 2.097 135 D HA -0.240 4.500 4.640 0.166 0.000 0.195 135 D C 1.852 178.193 176.300 0.070 0.000 0.989 135 D CA 1.171 55.203 54.000 0.054 0.000 0.827 135 D CB -0.515 40.305 40.800 0.034 0.000 0.966 135 D HN 0.141 nan 8.370 nan 0.000 0.456 136 Q N -0.663 119.193 119.800 0.093 0.000 2.123 136 Q HA -0.065 4.374 4.340 0.166 0.000 0.199 136 Q C 1.971 178.044 176.000 0.121 0.000 0.966 136 Q CA 0.734 56.590 55.803 0.090 0.000 0.845 136 Q CB -0.678 28.108 28.738 0.080 0.000 0.907 136 Q HN 0.537 nan 8.270 nan 0.000 0.439 137 W N 1.295 122.544 121.300 -0.085 0.000 2.355 137 W HA -0.112 4.649 4.660 0.167 0.000 0.309 137 W C 1.890 178.341 176.519 -0.114 0.000 1.206 137 W CA 1.473 58.708 57.345 -0.184 0.000 1.284 137 W CB -0.318 28.827 29.460 -0.526 0.000 1.145 137 W HN 0.057 nan 8.180 nan 0.000 0.502 138 M N 0.196 119.710 119.600 -0.143 0.000 2.229 138 M HA -0.100 4.479 4.480 0.166 0.000 0.264 138 M C 2.297 178.534 176.300 -0.106 0.000 1.063 138 M CA 1.737 56.859 55.300 -0.298 0.000 1.114 138 M CB -0.858 31.613 32.600 -0.215 0.000 1.387 138 M HN 0.109 nan 8.290 nan 0.000 0.420 139 A N 0.790 123.617 122.820 0.011 0.000 1.933 139 A HA -0.164 4.255 4.320 0.166 0.000 0.218 139 A C 2.096 179.793 177.584 0.187 0.000 1.175 139 A CA 1.628 53.741 52.037 0.126 0.000 0.628 139 A CB -0.470 18.605 19.000 0.125 0.000 0.814 139 A HN 0.419 nan 8.150 nan 0.000 0.444 140 K N -0.506 119.940 120.400 0.077 0.000 2.097 140 K HA -0.151 4.268 4.320 0.166 0.000 0.206 140 K C 2.188 178.852 176.600 0.107 0.000 1.049 140 K CA 1.426 57.758 56.287 0.075 0.000 0.933 140 K CB -0.105 32.420 32.500 0.042 0.000 0.717 140 K HN 0.432 nan 8.250 nan 0.000 0.442 141 Q N 0.269 120.078 119.800 0.016 0.000 2.167 141 Q HA -0.081 4.358 4.340 0.166 0.000 0.202 141 Q C 2.250 178.454 176.000 0.340 0.000 0.970 141 Q CA 0.994 56.852 55.803 0.093 0.000 0.855 141 Q CB -0.355 28.306 28.738 -0.129 0.000 0.911 141 Q HN 0.151 nan 8.270 nan 0.000 0.438 142 V N 0.132 120.250 119.914 0.341 0.000 2.358 142 V HA -0.233 3.986 4.120 0.166 0.000 0.246 142 V C 1.899 178.082 176.094 0.147 0.000 1.047 142 V CA 1.444 63.963 62.300 0.365 0.000 1.035 142 V CB -0.694 31.312 31.823 0.306 0.000 0.658 142 V HN 0.221 nan 8.190 nan 0.000 0.452 143 Y N -0.349 119.980 120.300 0.048 0.000 2.224 143 Y HA -0.202 4.447 4.550 0.164 0.000 0.289 143 Y C 2.260 178.148 175.900 -0.021 0.000 1.146 143 Y CA 1.735 59.817 58.100 -0.030 0.000 1.182 143 Y CB -0.222 38.233 38.460 -0.008 0.000 0.983 143 Y HN 0.160 nan 8.280 nan 0.000 0.524 144 L N -0.114 121.216 121.223 0.177 0.000 2.046 144 L HA -0.252 4.187 4.340 0.166 0.000 0.208 144 L C 2.399 179.320 176.870 0.085 0.000 1.077 144 L CA 1.481 56.398 54.840 0.129 0.000 0.747 144 L CB -0.442 41.709 42.059 0.153 0.000 0.896 144 L HN 0.226 nan 8.230 nan 0.000 0.432 145 N N -0.029 118.725 118.700 0.091 0.000 2.104 145 N HA -0.186 4.654 4.740 0.166 0.000 0.190 145 N C 1.743 177.217 175.510 -0.060 0.000 1.024 145 N CA 1.988 55.035 53.050 -0.004 0.000 0.853 145 N CB -0.204 38.200 38.487 -0.137 0.000 1.008 145 N HN 0.273 nan 8.380 nan 0.000 0.424 146 V N 0.711 120.442 119.914 -0.306 0.000 2.332 146 V HA -0.178 4.041 4.120 0.166 0.000 0.248 146 V C 2.546 178.541 176.094 -0.165 0.000 1.055 146 V CA 1.986 63.959 62.300 -0.544 0.000 1.038 146 V CB -1.377 29.944 31.823 -0.836 0.000 0.651 146 V HN 0.408 nan 8.190 nan 0.000 0.450 147 G N 0.048 108.803 108.800 -0.076 0.000 2.459 147 G HA2 -0.394 3.666 3.960 0.166 0.000 0.217 147 G HA3 -0.394 3.666 3.960 0.166 0.000 0.217 147 G C 1.416 176.318 174.900 0.004 0.000 1.183 147 G CA 1.367 46.459 45.100 -0.014 0.000 0.776 147 G HN 0.573 nan 8.290 nan 0.000 0.552 148 N N -0.290 118.426 118.700 0.027 0.000 2.036 148 N HA -0.182 4.658 4.740 0.166 0.000 0.195 148 N C 1.902 177.439 175.510 0.044 0.000 1.037 148 N CA 1.703 54.775 53.050 0.037 0.000 0.855 148 N CB -0.390 38.130 38.487 0.054 0.000 1.033 148 N HN 0.245 nan 8.380 nan 0.000 0.423 149 F N 0.835 120.742 119.950 -0.072 0.000 2.095 149 F HA -0.072 4.552 4.527 0.163 0.000 0.298 149 F C 1.922 177.682 175.800 -0.065 0.000 1.104 149 F CA 1.293 59.257 58.000 -0.060 0.000 1.232 149 F CB -0.417 38.603 39.000 0.033 0.000 0.987 149 F HN 0.094 nan 8.300 nan 0.000 0.475 150 L N -0.723 120.471 121.223 -0.049 0.000 2.042 150 L HA -0.228 4.211 4.340 0.166 0.000 0.210 150 L C 2.393 179.170 176.870 -0.156 0.000 1.076 150 L CA 0.977 55.740 54.840 -0.127 0.000 0.749 150 L CB -0.771 41.254 42.059 -0.057 0.000 0.893 150 L HN 0.248 nan 8.230 nan 0.000 0.432 151 L N -0.062 121.096 121.223 -0.108 0.000 2.056 151 L HA -0.041 4.399 4.340 0.166 0.000 0.207 151 L C 2.396 179.188 176.870 -0.130 0.000 1.078 151 L CA 1.986 56.769 54.840 -0.095 0.000 0.749 151 L CB -0.964 41.063 42.059 -0.052 0.000 0.901 151 L HN 0.131 nan 8.230 nan 0.000 0.433 152 G N -0.854 107.848 108.800 -0.163 0.000 2.418 152 G HA2 -0.234 3.826 3.960 0.166 0.000 0.217 152 G HA3 -0.234 3.826 3.960 0.166 0.000 0.217 152 G C 1.605 176.351 174.900 -0.256 0.000 1.158 152 G CA 1.416 46.406 45.100 -0.184 0.000 0.771 152 G HN 0.462 nan 8.290 nan 0.000 0.545 153 V N -0.372 119.298 119.914 -0.406 0.000 2.427 153 V HA 0.101 4.320 4.120 0.166 0.000 0.248 153 V C 2.707 178.662 176.094 -0.231 0.000 1.051 153 V CA 2.009 64.071 62.300 -0.396 0.000 1.048 153 V CB -1.212 30.260 31.823 -0.585 0.000 0.666 153 V HN 0.278 nan 8.190 nan 0.000 0.456 154 G N 0.295 108.980 108.800 -0.191 0.000 2.440 154 G HA2 -0.192 3.868 3.960 0.166 0.000 0.218 154 G HA3 -0.192 3.868 3.960 0.166 0.000 0.218 154 G C 1.707 176.554 174.900 -0.088 0.000 1.154 154 G CA 1.285 46.316 45.100 -0.115 0.000 0.767 154 G HN 0.961 nan 8.290 nan 0.000 0.552 155 A N 0.038 122.801 122.820 -0.096 0.000 2.066 155 A HA 0.237 4.656 4.320 0.166 0.000 0.218 155 A C 2.307 179.849 177.584 -0.071 0.000 1.157 155 A CA 1.218 53.212 52.037 -0.072 0.000 0.670 155 A CB -0.252 18.705 19.000 -0.072 0.000 0.804 155 A HN 0.399 nan 8.150 nan 0.000 0.453 156 M N -1.472 118.072 119.600 -0.094 0.000 2.595 156 M HA 0.123 4.703 4.480 0.166 0.000 0.248 156 M C 1.355 177.624 176.300 -0.052 0.000 1.119 156 M CA 0.925 56.176 55.300 -0.082 0.000 1.079 156 M CB 0.220 32.749 32.600 -0.119 0.000 1.472 156 M HN 0.620 nan 8.290 nan 0.000 0.501 157 G N 1.118 109.892 108.800 -0.044 0.000 2.132 157 G HA2 -0.213 3.847 3.960 0.166 0.000 0.234 157 G HA3 -0.213 3.847 3.960 0.166 0.000 0.234 157 G C -0.079 174.816 174.900 -0.008 0.000 0.989 157 G CA -0.281 44.818 45.100 -0.002 0.000 0.676 157 G HN 0.380 nan 8.290 nan 0.000 0.522 158 L N 0.022 121.194 121.223 -0.085 0.000 2.400 158 L HA 0.654 5.094 4.340 0.166 0.000 0.264 158 L C 0.037 176.837 176.870 -0.116 0.000 1.061 158 L CA -1.206 53.533 54.840 -0.167 0.000 0.799 158 L CB 0.746 42.670 42.059 -0.225 0.000 1.240 158 L HN -0.056 nan 8.230 nan 0.000 0.461 159 D N 0.185 120.521 120.400 -0.105 0.000 2.217 159 D HA 0.729 5.469 4.640 0.166 0.000 0.248 159 D C -0.618 175.717 176.300 0.057 0.000 1.008 159 D CA -0.034 53.939 54.000 -0.045 0.000 0.914 159 D CB 2.201 42.986 40.800 -0.024 0.000 1.182 159 D HN 0.623 nan 8.370 nan 0.000 0.451 160 A N 0.443 123.266 122.820 0.004 0.000 2.599 160 A HA 0.633 5.053 4.320 0.166 0.000 0.290 160 A C -1.750 175.868 177.584 0.057 0.000 1.101 160 A CA -0.653 51.464 52.037 0.133 0.000 0.674 160 A CB 1.823 20.834 19.000 0.019 0.000 1.277 160 A HN 0.331 nan 8.150 nan 0.000 0.419 161 V N 1.588 121.581 119.914 0.133 0.000 2.711 161 V HA 0.687 4.906 4.120 0.166 0.000 0.304 161 V C -2.871 173.255 176.094 0.053 0.000 1.097 161 V CA -1.897 60.435 62.300 0.054 0.000 0.906 161 V CB 2.645 34.514 31.823 0.078 0.000 1.015 161 V HN 0.764 nan 8.190 nan 0.000 0.427 162 P HA 0.443 nan 4.420 nan 0.000 0.282 162 P C -0.841 176.467 177.300 0.013 0.000 1.262 162 P CA 0.087 63.176 63.100 -0.017 0.000 0.773 162 P CB 0.681 32.350 31.700 -0.052 0.000 0.879 163 I N 2.978 123.555 120.570 0.011 0.000 2.406 163 I HA 0.249 4.519 4.170 0.166 0.000 0.290 163 I C 1.230 177.448 176.117 0.169 0.000 0.999 163 I CA -0.256 61.090 61.300 0.076 0.000 1.124 163 I CB 2.050 40.089 38.000 0.065 0.000 1.289 163 I HN 0.314 nan 8.210 nan 0.000 0.441 164 E N 3.581 123.894 120.200 0.189 0.000 2.389 164 E HA 0.105 4.554 4.350 0.166 0.000 0.199 164 E C 1.183 177.794 176.600 0.019 0.000 0.978 164 E CA -0.174 56.346 56.400 0.201 0.000 0.912 164 E CB 0.596 30.365 29.700 0.115 0.000 0.907 164 E HN 0.780 nan 8.360 nan 0.000 0.494 165 G N 1.982 110.794 108.800 0.020 0.000 2.741 165 G HA2 0.358 4.417 3.960 0.166 0.000 0.301 165 G HA3 0.358 4.417 3.960 0.166 0.000 0.301 165 G C -0.543 174.144 174.900 -0.356 0.000 0.834 165 G CA -0.023 44.908 45.100 -0.281 0.000 1.683 165 G HN 0.100 nan 8.290 nan 0.000 0.506 166 F N -0.561 118.854 119.950 -0.892 0.000 2.713 166 F HA 0.556 5.179 4.527 0.160 0.000 0.311 166 F C -1.494 174.054 175.800 -0.420 0.000 1.141 166 F CA -2.090 55.630 58.000 -0.466 0.000 0.939 166 F CB 1.444 40.348 39.000 -0.159 0.000 1.325 166 F HN 0.100 nan 8.300 nan 0.000 0.453 167 D N 1.507 121.878 120.400 -0.049 0.000 2.359 167 D HA 0.462 5.202 4.640 0.166 0.000 0.230 167 D C 0.827 177.119 176.300 -0.013 0.000 1.118 167 D CA 0.281 54.253 54.000 -0.046 0.000 0.844 167 D CB 1.980 42.873 40.800 0.155 0.000 1.059 167 D HN 0.859 nan 8.370 nan 0.000 0.493 168 A N 3.873 126.557 122.820 -0.226 0.000 1.969 168 A HA -0.043 4.377 4.320 0.166 0.000 0.218 168 A C 2.059 179.701 177.584 0.098 0.000 1.169 168 A CA 1.621 53.661 52.037 0.005 0.000 0.635 168 A CB -0.292 18.669 19.000 -0.065 0.000 0.810 168 A HN 0.626 nan 8.150 nan 0.000 0.445 169 A N 0.103 122.957 122.820 0.056 0.000 1.933 169 A HA -0.076 4.344 4.320 0.166 0.000 0.218 169 A C 2.086 179.727 177.584 0.094 0.000 1.175 169 A CA 1.509 53.587 52.037 0.070 0.000 0.628 169 A CB -0.580 18.449 19.000 0.049 0.000 0.814 169 A HN 0.507 nan 8.150 nan 0.000 0.444 170 I N -1.076 119.561 120.570 0.112 0.000 2.113 170 I HA -0.224 4.046 4.170 0.166 0.000 0.238 170 I C 2.396 178.607 176.117 0.157 0.000 1.070 170 I CA 1.163 62.536 61.300 0.122 0.000 1.332 170 I CB -0.391 37.687 38.000 0.130 0.000 1.044 170 I HN 0.328 nan 8.210 nan 0.000 0.402 171 L N 0.955 122.314 121.223 0.227 0.000 2.042 171 L HA -0.268 4.172 4.340 0.166 0.000 0.210 171 L C 1.928 178.965 176.870 0.279 0.000 1.076 171 L CA 2.056 57.069 54.840 0.289 0.000 0.749 171 L CB -0.870 41.380 42.059 0.320 0.000 0.893 171 L HN 0.208 nan 8.230 nan 0.000 0.432 172 D N -0.690 119.834 120.400 0.207 0.000 2.144 172 D HA -0.163 4.577 4.640 0.166 0.000 0.200 172 D C 2.138 178.520 176.300 0.136 0.000 0.978 172 D CA 1.100 55.201 54.000 0.170 0.000 0.833 172 D CB 0.010 40.886 40.800 0.127 0.000 0.961 172 D HN 0.495 nan 8.370 nan 0.000 0.470 173 E N 0.252 120.514 120.200 0.103 0.000 2.051 173 E HA -0.205 4.245 4.350 0.166 0.000 0.192 173 E C 1.897 178.511 176.600 0.023 0.000 0.991 173 E CA 0.907 57.341 56.400 0.057 0.000 0.799 173 E CB 0.034 29.759 29.700 0.041 0.000 0.748 173 E HN 0.131 nan 8.360 nan 0.000 0.449 174 E N 0.371 120.577 120.200 0.009 0.000 2.085 174 E HA -0.168 4.282 4.350 0.166 0.000 0.194 174 E C 1.314 177.707 176.600 -0.345 0.000 0.994 174 E CA 1.319 57.612 56.400 -0.178 0.000 0.801 174 E CB -0.177 29.399 29.700 -0.206 0.000 0.743 174 E HN 0.196 nan 8.360 nan 0.000 0.453 175 F N -0.778 119.181 119.950 0.014 0.000 2.765 175 F HA 0.322 4.948 4.527 0.165 0.000 0.302 175 F C 1.405 177.207 175.800 0.003 0.000 1.111 175 F CA 0.416 58.418 58.000 0.003 0.000 1.359 175 F CB 0.518 39.516 39.000 -0.003 0.000 1.097 175 F HN 0.156 nan 8.300 nan 0.000 0.577 176 G N 1.294 110.160 108.800 0.110 0.000 2.314 176 G HA2 -0.292 3.768 3.960 0.166 0.000 0.292 176 G HA3 -0.292 3.768 3.960 0.166 0.000 0.292 176 G C 0.832 175.783 174.900 0.085 0.000 1.059 176 G CA 0.410 45.553 45.100 0.071 0.000 0.982 176 G HN 0.463 nan 8.290 nan 0.000 0.505 177 L N -1.069 120.223 121.223 0.114 0.000 2.270 177 L HA 0.064 4.504 4.340 0.166 0.000 0.210 177 L C 2.784 179.713 176.870 0.098 0.000 1.104 177 L CA 1.039 55.953 54.840 0.123 0.000 0.804 177 L CB -0.366 41.778 42.059 0.141 0.000 0.937 177 L HN 0.130 nan 8.230 nan 0.000 0.450 178 K N 0.513 120.952 120.400 0.065 0.000 2.148 178 K HA -0.139 4.281 4.320 0.166 0.000 0.204 178 K C 1.911 178.513 176.600 0.003 0.000 1.050 178 K CA 1.087 57.390 56.287 0.026 0.000 0.942 178 K CB -0.037 32.476 32.500 0.022 0.000 0.724 178 K HN 0.267 nan 8.250 nan 0.000 0.446 179 E N 1.046 121.255 120.200 0.015 0.000 2.077 179 E HA -0.111 4.339 4.350 0.166 0.000 0.193 179 E C 1.590 178.189 176.600 -0.002 0.000 0.989 179 E CA 1.245 57.648 56.400 0.005 0.000 0.800 179 E CB -0.011 29.698 29.700 0.014 0.000 0.746 179 E HN 0.202 nan 8.360 nan 0.000 0.452 180 K N -0.992 119.422 120.400 0.024 0.000 2.525 180 K HA 0.076 4.496 4.320 0.166 0.000 0.192 180 K C 0.741 177.293 176.600 -0.081 0.000 1.029 180 K CA 0.553 56.864 56.287 0.040 0.000 1.029 180 K CB 0.357 32.928 32.500 0.118 0.000 0.814 180 K HN 0.285 nan 8.250 nan 0.000 0.503 181 G N 0.542 109.239 108.800 -0.173 0.000 2.141 181 G HA2 -0.231 3.829 3.960 0.166 0.000 0.231 181 G HA3 -0.231 3.829 3.960 0.166 0.000 0.231 181 G C -0.192 174.328 174.900 -0.634 0.000 0.984 181 G CA -0.383 44.455 45.100 -0.436 0.000 0.660 181 G HN 0.173 nan 8.290 nan 0.000 0.525 182 F N -0.758 119.132 119.950 -0.099 0.000 2.640 182 F HA 0.852 5.479 4.527 0.167 0.000 0.324 182 F C 0.295 176.071 175.800 -0.040 0.000 1.077 182 F CA -0.428 57.516 58.000 -0.093 0.000 0.965 182 F CB 2.329 41.263 39.000 -0.111 0.000 1.351 182 F HN 0.067 nan 8.300 nan 0.000 0.487 183 T N 0.358 115.033 114.554 0.201 0.000 2.952 183 T HA 0.472 4.922 4.350 0.166 0.000 0.305 183 T C -1.067 173.722 174.700 0.149 0.000 1.064 183 T CA -0.730 61.454 62.100 0.140 0.000 1.008 183 T CB 0.894 69.820 68.868 0.096 0.000 1.078 183 T HN 0.779 nan 8.240 nan 0.000 0.459 184 S N 4.611 120.409 115.700 0.163 0.000 2.549 184 S HA 0.446 5.015 4.470 0.166 0.000 0.279 184 S C 0.882 175.660 174.600 0.296 0.000 1.321 184 S CA -0.640 57.677 58.200 0.195 0.000 1.054 184 S CB 0.604 63.938 63.200 0.224 0.000 0.899 184 S HN 0.685 nan 8.310 nan 0.000 0.497 185 L N 2.199 123.587 121.223 0.275 0.000 2.600 185 L HA 0.385 4.825 4.340 0.166 0.000 0.213 185 L C -0.551 176.527 176.870 0.347 0.000 1.045 185 L CA 0.005 55.024 54.840 0.299 0.000 0.863 185 L CB 0.493 42.668 42.059 0.193 0.000 1.189 185 L HN 0.528 nan 8.230 nan 0.000 0.484 186 V N 0.074 120.064 119.914 0.127 0.000 2.932 186 V HA 0.426 4.645 4.120 0.166 0.000 0.307 186 V C -0.808 175.194 176.094 -0.154 0.000 1.147 186 V CA -0.718 61.562 62.300 -0.034 0.000 0.951 186 V CB 2.825 34.450 31.823 -0.330 0.000 1.031 186 V HN -0.251 nan 8.190 nan 0.000 0.426 187 V N 3.779 123.519 119.914 -0.289 0.000 2.495 187 V HA 0.608 4.828 4.120 0.166 0.000 0.298 187 V C -0.607 175.424 176.094 -0.105 0.000 1.031 187 V CA -0.553 61.569 62.300 -0.298 0.000 0.871 187 V CB 2.068 33.555 31.823 -0.561 0.000 0.988 187 V HN 0.626 nan 8.190 nan 0.000 0.432 188 V N 6.878 126.786 119.914 -0.010 0.000 2.398 188 V HA 0.352 4.572 4.120 0.166 0.000 0.282 188 V C -2.590 173.522 176.094 0.030 0.000 1.014 188 V CA -1.800 60.541 62.300 0.068 0.000 0.838 188 V CB 1.746 33.707 31.823 0.229 0.000 1.018 188 V HN 0.724 nan 8.190 nan 0.000 0.432 189 P HA 0.314 nan 4.420 nan 0.000 0.276 189 P C -0.721 176.477 177.300 -0.170 0.000 1.230 189 P CA 0.019 63.001 63.100 -0.197 0.000 0.776 189 P CB 1.159 32.656 31.700 -0.339 0.000 0.888 190 V N 2.854 122.644 119.914 -0.206 0.000 2.656 190 V HA 0.905 5.125 4.120 0.166 0.000 0.307 190 V C 0.624 176.646 176.094 -0.119 0.000 1.051 190 V CA 0.063 62.330 62.300 -0.055 0.000 0.893 190 V CB 1.567 33.405 31.823 0.025 0.000 0.999 190 V HN 0.909 nan 8.190 nan 0.000 0.426 191 G N 2.748 111.580 108.800 0.054 0.000 2.498 191 G HA2 0.296 4.356 3.960 0.166 0.000 0.181 191 G HA3 0.296 4.356 3.960 0.166 0.000 0.181 191 G C -1.507 173.340 174.900 -0.088 0.000 1.169 191 G CA -0.578 44.542 45.100 0.033 0.000 0.992 191 G HN 0.592 nan 8.290 nan 0.000 0.490 192 H N 1.188 120.452 119.070 0.323 0.000 2.529 192 H HA 0.369 5.024 4.556 0.165 0.000 0.348 192 H C -0.127 175.255 175.328 0.090 0.000 1.079 192 H CA -0.364 55.774 56.048 0.150 0.000 1.198 192 H CB 1.361 31.152 29.762 0.048 0.000 1.521 192 H HN 0.785 nan 8.280 nan 0.000 0.514 193 H N 1.302 120.392 119.070 0.034 0.000 2.745 193 H HA 0.199 4.856 4.556 0.168 0.000 0.373 193 H C -0.244 175.086 175.328 0.004 0.000 1.226 193 H CA -0.155 55.823 56.048 -0.117 0.000 1.435 193 H CB 0.860 30.555 29.762 -0.111 0.000 1.461 193 H HN 0.556 nan 8.280 nan 0.000 0.616 194 S N 0.440 116.137 115.700 -0.004 0.000 2.766 194 S HA 0.283 4.853 4.470 0.166 0.000 0.307 194 S C 1.450 176.090 174.600 0.067 0.000 1.121 194 S CA -0.290 57.901 58.200 -0.016 0.000 0.980 194 S CB 1.087 64.312 63.200 0.042 0.000 1.159 194 S HN 0.707 nan 8.310 nan 0.000 0.546 195 V N -1.464 118.477 119.914 0.046 0.000 2.720 195 V HA -0.044 4.176 4.120 0.166 0.000 0.256 195 V C 1.740 177.891 176.094 0.095 0.000 1.082 195 V CA 1.821 64.165 62.300 0.073 0.000 1.101 195 V CB -1.411 30.439 31.823 0.045 0.000 0.693 195 V HN 0.871 nan 8.190 nan 0.000 0.479 196 E N 0.707 120.965 120.200 0.097 0.000 2.427 196 E HA -0.054 4.396 4.350 0.166 0.000 0.196 196 E C 0.533 177.221 176.600 0.146 0.000 1.028 196 E CA 0.545 57.018 56.400 0.122 0.000 0.864 196 E CB -0.030 29.738 29.700 0.113 0.000 0.813 196 E HN 0.696 nan 8.360 nan 0.000 0.514 197 D N 0.577 121.034 120.400 0.095 0.000 2.383 197 D HA -0.050 4.690 4.640 0.166 0.000 0.245 197 D C 0.845 177.125 176.300 -0.033 0.000 1.263 197 D CA -0.328 53.658 54.000 -0.024 0.000 0.936 197 D CB 0.049 40.823 40.800 -0.042 0.000 1.053 197 D HN 0.020 nan 8.370 nan 0.000 0.507 198 F N 2.916 122.876 119.950 0.017 0.000 2.216 198 F HA -0.078 4.480 4.527 0.051 0.000 0.300 198 F C 1.624 177.405 175.800 -0.033 0.000 1.085 198 F CA 0.591 58.590 58.000 -0.002 0.000 1.326 198 F CB -0.898 38.109 39.000 0.012 0.000 1.027 198 F HN 0.235 nan 8.300 nan 0.000 0.497 199 N N 0.859 119.252 118.700 -0.510 0.000 2.512 199 N HA 0.003 4.843 4.740 0.166 0.000 0.183 199 N C 1.789 177.109 175.510 -0.315 0.000 1.073 199 N CA 0.890 53.765 53.050 -0.292 0.000 0.911 199 N CB -0.306 37.980 38.487 -0.335 0.000 0.964 199 N HN 0.421 nan 8.380 nan 0.000 0.447 200 A N -0.760 121.757 122.820 -0.504 0.000 1.972 200 A HA -0.104 4.316 4.320 0.166 0.000 0.219 200 A C 2.013 179.266 177.584 -0.551 0.000 1.169 200 A CA 2.039 53.489 52.037 -0.978 0.000 0.635 200 A CB -0.787 17.677 19.000 -0.894 0.000 0.810 200 A HN 0.481 nan 8.150 nan 0.000 0.446 201 T N -2.945 111.446 114.554 -0.271 0.000 3.054 201 T HA 0.502 4.952 4.350 0.166 0.000 0.255 201 T C 0.410 175.054 174.700 -0.094 0.000 1.035 201 T CA -0.344 61.668 62.100 -0.148 0.000 0.941 201 T CB -0.283 68.543 68.868 -0.069 0.000 1.026 201 T HN 0.175 nan 8.240 nan 0.000 0.533 202 L N 2.607 123.779 121.223 -0.085 0.000 2.418 202 L HA 0.448 4.888 4.340 0.166 0.000 0.265 202 L C -1.862 174.982 176.870 -0.044 0.000 1.143 202 L CA -2.332 52.491 54.840 -0.028 0.000 0.809 202 L CB 0.292 42.367 42.059 0.028 0.000 1.124 202 L HN 0.047 nan 8.230 nan 0.000 0.456 203 P HA 0.126 nan 4.420 nan 0.000 0.271 203 P C -0.930 176.362 177.300 -0.013 0.000 1.218 203 P CA -0.393 62.694 63.100 -0.021 0.000 0.780 203 P CB 0.519 32.212 31.700 -0.011 0.000 0.901 204 K N 0.794 121.185 120.400 -0.014 0.000 2.295 204 K HA 0.333 4.753 4.320 0.166 0.000 0.270 204 K C 0.200 176.801 176.600 0.002 0.000 1.011 204 K CA 0.059 56.344 56.287 -0.004 0.000 0.953 204 K CB 0.610 33.107 32.500 -0.004 0.000 0.956 204 K HN 0.418 nan 8.250 nan 0.000 0.477 205 S N 2.742 118.446 115.700 0.008 0.000 2.614 205 S HA 0.516 5.086 4.470 0.166 0.000 0.288 205 S C -1.217 173.389 174.600 0.009 0.000 1.137 205 S CA -0.916 57.289 58.200 0.008 0.000 0.992 205 S CB 0.790 63.996 63.200 0.011 0.000 1.026 205 S HN 0.474 nan 8.310 nan 0.000 0.486 206 R N 2.837 123.341 120.500 0.008 0.000 2.740 206 R HA 0.459 4.899 4.340 0.166 0.000 0.273 206 R C -0.887 175.418 176.300 0.007 0.000 0.998 206 R CA -0.841 55.264 56.100 0.008 0.000 0.900 206 R CB 1.047 31.352 30.300 0.007 0.000 1.223 206 R HN 0.688 nan 8.270 nan 0.000 0.466 207 L N 3.671 124.899 121.223 0.008 0.000 2.514 207 L HA 0.133 4.572 4.340 0.166 0.000 0.280 207 L C -1.435 175.439 176.870 0.006 0.000 1.223 207 L CA -1.100 53.744 54.840 0.007 0.000 0.864 207 L CB -0.002 42.062 42.059 0.008 0.000 1.118 207 L HN 0.280 nan 8.230 nan 0.000 0.494 208 P HA 0.072 nan 4.420 nan 0.000 0.274 208 P C 0.741 178.044 177.300 0.005 0.000 1.237 208 P CA -0.401 62.702 63.100 0.005 0.000 0.793 208 P CB 0.844 32.547 31.700 0.004 0.000 0.977 209 L N 1.026 122.252 121.223 0.005 0.000 2.187 209 L HA -0.208 4.232 4.340 0.166 0.000 0.213 209 L C 2.595 179.469 176.870 0.006 0.000 1.100 209 L CA 1.962 56.805 54.840 0.006 0.000 0.765 209 L CB -0.894 41.168 42.059 0.005 0.000 0.904 209 L HN 0.493 nan 8.230 nan 0.000 0.437 210 S N -1.602 114.101 115.700 0.005 0.000 2.399 210 S HA -0.182 4.388 4.470 0.166 0.000 0.231 210 S C 1.860 176.463 174.600 0.006 0.000 1.022 210 S CA 1.740 59.944 58.200 0.005 0.000 0.983 210 S CB -0.581 62.622 63.200 0.004 0.000 0.803 210 S HN 0.386 nan 8.310 nan 0.000 0.480 211 T N 2.620 117.177 114.554 0.006 0.000 2.976 211 T HA 0.257 4.706 4.350 0.166 0.000 0.257 211 T C 1.757 176.461 174.700 0.007 0.000 1.051 211 T CA 1.162 63.265 62.100 0.006 0.000 1.141 211 T CB -0.341 68.530 68.868 0.006 0.000 0.881 211 T HN 0.737 nan 8.240 nan 0.000 0.461 212 I N -1.171 119.404 120.570 0.008 0.000 3.941 212 I HA 0.363 4.633 4.170 0.166 0.000 0.321 212 I C -0.031 176.092 176.117 0.009 0.000 1.284 212 I CA -0.190 61.115 61.300 0.009 0.000 1.226 212 I CB 0.297 38.302 38.000 0.009 0.000 1.045 212 I HN -0.152 nan 8.210 nan 0.000 0.420 213 V N 0.813 120.732 119.914 0.009 0.000 2.769 213 V HA 0.528 4.748 4.120 0.166 0.000 0.312 213 V C -0.292 175.807 176.094 0.008 0.000 1.061 213 V CA -0.324 61.981 62.300 0.009 0.000 0.931 213 V CB 1.804 33.632 31.823 0.009 0.000 1.010 213 V HN 0.245 nan 8.190 nan 0.000 0.433 214 T N 3.173 117.732 114.554 0.009 0.000 2.840 214 T HA 0.425 4.874 4.350 0.166 0.000 0.287 214 T C -0.640 174.065 174.700 0.009 0.000 0.991 214 T CA -0.496 61.609 62.100 0.008 0.000 0.964 214 T CB 1.296 70.169 68.868 0.009 0.000 0.954 214 T HN 0.696 nan 8.240 nan 0.000 0.438 215 E N 1.668 121.872 120.200 0.008 0.000 2.156 215 E HA 0.548 4.997 4.350 0.166 0.000 0.279 215 E C -0.688 175.917 176.600 0.008 0.000 0.965 215 E CA -0.551 55.854 56.400 0.008 0.000 0.789 215 E CB 0.915 30.619 29.700 0.007 0.000 1.098 215 E HN 0.618 nan 8.360 nan 0.000 0.397 216 C N 0.000 119.305 119.300 0.008 0.000 2.653 216 C HA 0.000 4.560 4.460 0.166 0.000 0.325 216 C CA 0.000 59.023 59.018 0.008 0.000 1.963 216 C CB 0.000 27.745 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568