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 2nv2_1_X DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVLGLQ GAVREHIHAI EACGAAGLVV KRPEQLNEVD GLILPGGEST DATA SEQUENCE TMRRLIDTYQ FMEPLREFAA QGKPMFGTCA GLIILAKEIA GSDNPHLGLL DATA SEQUENCE NVVVERNSFG RQVDSFEADL TIKGLDEPFT GVFIRAPHIL EAGENVEVLS DATA SEQUENCE EHNGRIVAAK QGQFLGCSFN PELTEDHRVT QLFVEMVEEY KQKAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 1.926 123.149 121.223 0.001 0.000 2.485 2 L HA 0.385 4.723 4.340 -0.002 0.000 0.275 2 L C -0.061 176.822 176.870 0.021 0.000 1.207 2 L CA 1.401 56.246 54.840 0.008 0.000 0.855 2 L CB 0.708 42.764 42.059 -0.006 0.000 1.114 2 L HN 0.663 nan 8.230 nan 0.000 0.485 3 T N 4.981 119.558 114.554 0.038 0.000 2.786 3 T HA 0.597 4.946 4.350 -0.002 0.000 0.283 3 T C -0.057 174.687 174.700 0.073 0.000 0.992 3 T CA -0.285 61.846 62.100 0.051 0.000 0.954 3 T CB 0.571 69.472 68.868 0.055 0.000 0.934 3 T HN 0.255 nan 8.240 nan 0.000 0.440 4 I N 2.573 123.192 120.570 0.081 0.000 2.378 4 I HA 0.491 4.659 4.170 -0.002 0.000 0.291 4 I C 1.017 177.200 176.117 0.111 0.000 0.992 4 I CA -0.913 60.461 61.300 0.124 0.000 1.154 4 I CB 1.618 39.713 38.000 0.159 0.000 1.315 4 I HN 0.658 nan 8.210 nan 0.000 0.448 5 G N 5.139 114.007 108.800 0.114 0.000 2.476 5 G HA2 0.527 4.486 3.960 -0.002 0.000 0.269 5 G HA3 0.527 4.486 3.960 -0.002 0.000 0.269 5 G C -0.659 174.245 174.900 0.007 0.000 1.195 5 G CA -0.261 44.868 45.100 0.048 0.000 0.843 5 G HN 0.366 nan 8.290 nan 0.000 0.545 6 V N 2.440 122.335 119.914 -0.032 0.000 2.444 6 V HA 0.223 4.342 4.120 -0.002 0.000 0.294 6 V C -0.086 175.936 176.094 -0.120 0.000 1.022 6 V CA -0.876 61.369 62.300 -0.091 0.000 0.850 6 V CB 1.470 33.262 31.823 -0.052 0.000 0.992 6 V HN 0.684 nan 8.190 nan 0.000 0.426 7 L N 4.563 125.674 121.223 -0.187 0.000 2.562 7 L HA 0.414 4.752 4.340 -0.002 0.000 0.271 7 L C 1.192 177.941 176.870 -0.201 0.000 1.167 7 L CA 1.038 55.734 54.840 -0.240 0.000 0.917 7 L CB 0.777 42.641 42.059 -0.326 0.000 1.187 7 L HN 0.770 nan 8.230 nan 0.000 0.482 8 G N 5.004 113.696 108.800 -0.179 0.000 3.690 8 G HA2 0.128 4.087 3.960 -0.002 0.000 0.283 8 G HA3 0.128 4.087 3.960 -0.002 0.000 0.283 8 G C 1.079 175.898 174.900 -0.134 0.000 1.057 8 G CA -0.196 44.830 45.100 -0.124 0.000 0.821 8 G HN 0.669 nan 8.290 nan 0.000 0.526 9 L N -1.066 120.043 121.223 -0.190 0.000 2.083 9 L HA 0.094 4.433 4.340 -0.002 0.000 0.209 9 L C 1.186 177.991 176.870 -0.108 0.000 1.083 9 L CA 1.048 55.792 54.840 -0.160 0.000 0.752 9 L CB 0.028 41.961 42.059 -0.209 0.000 0.899 9 L HN 0.262 nan 8.230 nan 0.000 0.433 10 Q N -1.217 118.516 119.800 -0.112 0.000 2.545 10 Q HA 0.447 4.785 4.340 -0.002 0.000 0.273 10 Q C -0.778 175.172 176.000 -0.083 0.000 0.975 10 Q CA 0.473 56.227 55.803 -0.082 0.000 0.876 10 Q CB 2.074 30.769 28.738 -0.071 0.000 1.472 10 Q HN 0.221 nan 8.270 nan 0.000 0.389 11 G N 1.169 109.931 108.800 -0.064 0.000 2.306 11 G HA2 0.198 4.157 3.960 -0.002 0.000 0.262 11 G HA3 0.198 4.157 3.960 -0.002 0.000 0.262 11 G C -1.145 173.725 174.900 -0.050 0.000 1.263 11 G CA -0.120 44.943 45.100 -0.061 0.000 1.088 11 G HN 1.049 nan 8.290 nan 0.000 0.489 12 A N 0.051 122.842 122.820 -0.048 0.000 3.056 12 A HA 0.608 4.926 4.320 -0.002 0.000 0.274 12 A C 1.412 178.984 177.584 -0.020 0.000 1.661 12 A CA 0.791 52.797 52.037 -0.052 0.000 1.363 12 A CB -0.180 18.766 19.000 -0.090 0.000 1.139 12 A HN 1.488 nan 8.150 nan 0.000 0.598 13 V N 2.217 122.125 119.914 -0.009 0.000 2.379 13 V HA -0.208 3.911 4.120 -0.002 0.000 0.243 13 V C 2.720 178.837 176.094 0.038 0.000 1.035 13 V CA 2.113 64.425 62.300 0.019 0.000 1.035 13 V CB -0.658 31.156 31.823 -0.015 0.000 0.673 13 V HN 0.989 nan 8.190 nan 0.000 0.457 14 R N 1.026 121.533 120.500 0.012 0.000 2.105 14 R HA -0.222 4.116 4.340 -0.002 0.000 0.239 14 R C 1.876 178.203 176.300 0.043 0.000 1.135 14 R CA 2.107 58.221 56.100 0.025 0.000 0.967 14 R CB -0.622 29.680 30.300 0.003 0.000 0.861 14 R HN 0.411 nan 8.270 nan 0.000 0.442 15 E N 0.329 120.526 120.200 -0.004 0.000 2.077 15 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 15 E C 2.022 178.630 176.600 0.014 0.000 0.989 15 E CA 1.414 57.801 56.400 -0.022 0.000 0.800 15 E CB -0.258 29.372 29.700 -0.116 0.000 0.746 15 E HN 0.466 nan 8.360 nan 0.000 0.452 16 H N -0.283 118.806 119.070 0.032 0.000 2.357 16 H HA -0.038 4.517 4.556 -0.002 0.000 0.301 16 H C 2.010 177.369 175.328 0.051 0.000 1.082 16 H CA 1.000 57.065 56.048 0.029 0.000 1.342 16 H CB -0.048 29.689 29.762 -0.042 0.000 1.389 16 H HN 0.123 nan 8.280 nan 0.000 0.511 17 I N 0.463 121.134 120.570 0.167 0.000 2.163 17 I HA -0.297 3.871 4.170 -0.002 0.000 0.243 17 I C 2.505 178.678 176.117 0.094 0.000 1.085 17 I CA 1.518 62.884 61.300 0.109 0.000 1.347 17 I CB -1.266 36.782 38.000 0.079 0.000 1.044 17 I HN 0.314 nan 8.210 nan 0.000 0.408 18 H N 1.215 120.296 119.070 0.018 0.000 2.353 18 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 18 H C 2.168 177.445 175.328 -0.085 0.000 1.090 18 H CA 2.090 58.129 56.048 -0.015 0.000 1.327 18 H CB 0.124 29.890 29.762 0.006 0.000 1.383 18 H HN 0.274 nan 8.280 nan 0.000 0.508 19 A N 0.635 123.425 122.820 -0.049 0.000 1.898 19 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 19 A C 2.553 180.038 177.584 -0.166 0.000 1.181 19 A CA 1.468 53.389 52.037 -0.194 0.000 0.620 19 A CB -0.799 18.298 19.000 0.162 0.000 0.819 19 A HN 0.512 nan 8.150 nan 0.000 0.442 20 I N -0.249 120.321 120.570 -0.001 0.000 2.118 20 I HA -0.322 3.847 4.170 -0.002 0.000 0.241 20 I C 2.543 178.625 176.117 -0.058 0.000 1.070 20 I CA 1.937 63.253 61.300 0.026 0.000 1.327 20 I CB -0.464 37.583 38.000 0.078 0.000 1.034 20 I HN 0.443 nan 8.210 nan 0.000 0.405 21 E N 0.633 120.770 120.200 -0.105 0.000 2.110 21 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 21 E C 2.273 178.760 176.600 -0.190 0.000 0.988 21 E CA 1.240 57.566 56.400 -0.124 0.000 0.804 21 E CB -0.195 29.436 29.700 -0.116 0.000 0.745 21 E HN 0.539 nan 8.360 nan 0.000 0.458 22 A N 0.391 122.999 122.820 -0.353 0.000 2.015 22 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 22 A C 2.036 179.506 177.584 -0.190 0.000 1.163 22 A CA 0.702 52.516 52.037 -0.371 0.000 0.646 22 A CB -0.329 18.201 19.000 -0.783 0.000 0.806 22 A HN 0.332 nan 8.150 nan 0.000 0.448 23 C N -0.627 118.586 119.300 -0.146 0.000 2.578 23 C HA 0.442 4.901 4.460 -0.002 0.000 0.285 23 C C 1.928 176.900 174.990 -0.030 0.000 1.297 23 C CA 0.145 59.137 59.018 -0.044 0.000 1.690 23 C CB -1.466 26.275 27.740 0.001 0.000 1.773 23 C HN 1.007 nan 8.230 nan 0.000 0.594 24 G N 0.516 109.289 108.800 -0.045 0.000 2.148 24 G HA2 -0.050 3.908 3.960 -0.002 0.000 0.254 24 G HA3 -0.050 3.908 3.960 -0.002 0.000 0.254 24 G C 0.095 174.984 174.900 -0.020 0.000 0.981 24 G CA 0.360 45.443 45.100 -0.028 0.000 0.670 24 G HN 0.898 nan 8.290 nan 0.000 0.528 25 A N -0.593 122.216 122.820 -0.018 0.000 2.282 25 A HA 1.019 5.338 4.320 -0.002 0.000 0.324 25 A C 0.499 178.083 177.584 -0.001 0.000 1.119 25 A CA 0.454 52.489 52.037 -0.004 0.000 0.880 25 A CB 1.267 20.271 19.000 0.008 0.000 1.294 25 A HN 2.003 nan 8.150 nan 0.000 0.493 26 A N -0.305 122.522 122.820 0.011 0.000 2.301 26 A HA 0.658 4.976 4.320 -0.002 0.000 0.312 26 A C 0.405 178.008 177.584 0.031 0.000 1.182 26 A CA 0.110 52.157 52.037 0.017 0.000 0.826 26 A CB 0.363 19.374 19.000 0.018 0.000 1.134 26 A HN 1.667 nan 8.150 nan 0.000 0.501 27 G N 0.314 109.133 108.800 0.031 0.000 2.388 27 G HA2 0.559 4.517 3.960 -0.002 0.000 0.330 27 G HA3 0.559 4.517 3.960 -0.002 0.000 0.330 27 G C -1.258 173.664 174.900 0.037 0.000 1.142 27 G CA -0.329 44.797 45.100 0.043 0.000 0.908 27 G HN 0.861 nan 8.290 nan 0.000 0.473 28 L N 2.756 124.002 121.223 0.038 0.000 2.381 28 L HA 0.559 4.897 4.340 -0.002 0.000 0.274 28 L C -0.369 176.512 176.870 0.018 0.000 0.988 28 L CA -0.684 54.173 54.840 0.030 0.000 0.824 28 L CB 2.278 44.359 42.059 0.037 0.000 1.263 28 L HN 0.311 nan 8.230 nan 0.000 0.410 29 V N 5.986 125.906 119.914 0.010 0.000 2.439 29 V HA 0.202 4.320 4.120 -0.002 0.000 0.271 29 V C 0.012 176.103 176.094 -0.005 0.000 1.040 29 V CA -0.366 61.930 62.300 -0.006 0.000 1.002 29 V CB 1.065 32.883 31.823 -0.009 0.000 1.000 29 V HN 0.512 nan 8.190 nan 0.000 0.477 30 V N 6.957 126.860 119.914 -0.018 0.000 2.334 30 V HA 0.284 4.402 4.120 -0.002 0.000 0.267 30 V C 0.931 177.037 176.094 0.021 0.000 1.040 30 V CA -0.300 62.009 62.300 0.015 0.000 0.866 30 V CB 0.864 32.689 31.823 0.005 0.000 1.019 30 V HN 0.868 nan 8.190 nan 0.000 0.468 31 K N 3.549 123.987 120.400 0.062 0.000 2.360 31 K HA 0.320 4.639 4.320 -0.002 0.000 0.196 31 K C 0.527 177.263 176.600 0.227 0.000 1.049 31 K CA -0.017 56.312 56.287 0.070 0.000 1.049 31 K CB 0.794 33.279 32.500 -0.025 0.000 0.881 31 K HN 0.450 nan 8.250 nan 0.000 0.542 32 R N 0.149 120.782 120.500 0.221 0.000 2.686 32 R HA 0.182 4.521 4.340 -0.002 0.000 0.286 32 R C -2.239 173.983 176.300 -0.130 0.000 0.969 32 R CA -1.957 54.160 56.100 0.029 0.000 0.898 32 R CB 1.643 31.923 30.300 -0.034 0.000 1.183 32 R HN -0.230 nan 8.270 nan 0.000 0.456 33 P HA -0.227 nan 4.420 nan 0.000 0.216 33 P C 0.207 177.393 177.300 -0.190 0.000 1.150 33 P CA 1.332 64.059 63.100 -0.621 0.000 0.837 33 P CB 0.262 31.534 31.700 -0.713 0.000 0.786 34 E N 0.318 120.439 120.200 -0.130 0.000 2.147 34 E HA -0.259 4.089 4.350 -0.002 0.000 0.199 34 E C 1.919 178.522 176.600 0.004 0.000 1.005 34 E CA 1.134 57.508 56.400 -0.044 0.000 0.810 34 E CB -1.155 28.525 29.700 -0.034 0.000 0.736 34 E HN 0.393 nan 8.360 nan 0.000 0.460 35 Q N 0.350 120.158 119.800 0.014 0.000 2.369 35 Q HA 0.001 4.340 4.340 -0.002 0.000 0.206 35 Q C 2.148 178.192 176.000 0.074 0.000 0.963 35 Q CA 0.523 56.353 55.803 0.045 0.000 0.894 35 Q CB -0.075 28.693 28.738 0.050 0.000 0.965 35 Q HN 0.394 nan 8.270 nan 0.000 0.475 36 L N 0.802 122.072 121.223 0.078 0.000 2.127 36 L HA -0.211 4.127 4.340 -0.002 0.000 0.211 36 L C 1.625 178.659 176.870 0.274 0.000 1.089 36 L CA 0.713 55.629 54.840 0.125 0.000 0.757 36 L CB -0.434 41.675 42.059 0.083 0.000 0.899 36 L HN 0.299 nan 8.230 nan 0.000 0.434 37 N N 0.284 119.088 118.700 0.174 0.000 2.520 37 N HA -0.139 4.599 4.740 -0.002 0.000 0.185 37 N C 1.114 176.696 175.510 0.120 0.000 1.068 37 N CA 0.885 54.020 53.050 0.142 0.000 0.911 37 N CB 0.001 38.539 38.487 0.085 0.000 0.961 37 N HN 0.548 nan 8.380 nan 0.000 0.446 38 E N 0.240 120.512 120.200 0.119 0.000 2.474 38 E HA 0.058 4.407 4.350 -0.002 0.000 0.195 38 E C 0.269 176.935 176.600 0.110 0.000 1.039 38 E CA -0.123 56.333 56.400 0.092 0.000 0.881 38 E CB 0.704 30.444 29.700 0.067 0.000 0.970 38 E HN 0.127 nan 8.360 nan 0.000 0.486 39 V N -2.490 117.526 119.914 0.170 0.000 3.001 39 V HA 0.328 4.447 4.120 -0.002 0.000 0.314 39 V C -0.059 176.160 176.094 0.208 0.000 1.099 39 V CA -0.869 61.543 62.300 0.187 0.000 0.989 39 V CB 2.258 34.201 31.823 0.201 0.000 1.040 39 V HN -0.194 nan 8.190 nan 0.000 0.434 40 D N 1.912 122.400 120.400 0.146 0.000 2.327 40 D HA 0.318 4.957 4.640 -0.002 0.000 0.205 40 D C 0.737 177.009 176.300 -0.046 0.000 0.989 40 D CA 1.574 55.615 54.000 0.069 0.000 0.873 40 D CB 1.198 42.064 40.800 0.110 0.000 0.955 40 D HN 0.980 nan 8.370 nan 0.000 0.515 41 G N 0.187 109.087 108.800 0.167 0.000 2.684 41 G HA2 0.527 4.486 3.960 -0.002 0.000 0.290 41 G HA3 0.527 4.486 3.960 -0.002 0.000 0.290 41 G C -2.138 173.039 174.900 0.461 0.000 1.425 41 G CA -0.523 44.741 45.100 0.273 0.000 0.822 41 G HN 0.036 nan 8.290 nan 0.000 0.482 42 L N 0.228 121.753 121.223 0.503 0.000 2.436 42 L HA 0.704 5.043 4.340 -0.002 0.000 0.268 42 L C -0.858 176.072 176.870 0.101 0.000 0.974 42 L CA -0.713 54.232 54.840 0.175 0.000 0.826 42 L CB 1.872 43.810 42.059 -0.202 0.000 1.291 42 L HN 0.491 nan 8.230 nan 0.000 0.406 43 I N 5.593 126.116 120.570 -0.078 0.000 2.336 43 I HA 0.317 4.485 4.170 -0.002 0.000 0.292 43 I C -0.701 175.186 176.117 -0.384 0.000 0.991 43 I CA -0.592 60.487 61.300 -0.369 0.000 1.227 43 I CB 1.350 38.992 38.000 -0.597 0.000 1.366 43 I HN 0.438 nan 8.210 nan 0.000 0.466 44 L N 8.866 129.842 121.223 -0.411 0.000 2.259 44 L HA 0.409 4.747 4.340 -0.002 0.000 0.288 44 L C -2.116 174.526 176.870 -0.379 0.000 1.051 44 L CA -1.621 53.020 54.840 -0.331 0.000 0.824 44 L CB 0.747 42.657 42.059 -0.248 0.000 1.206 44 L HN 0.326 nan 8.230 nan 0.000 0.429 45 P HA 0.172 nan 4.420 nan 0.000 0.279 45 P C 0.014 177.236 177.300 -0.130 0.000 1.276 45 P CA -0.350 62.650 63.100 -0.166 0.000 0.801 45 P CB 0.875 32.560 31.700 -0.025 0.000 1.127 46 G N -1.548 107.209 108.800 -0.073 0.000 2.544 46 G HA2 0.473 4.432 3.960 -0.002 0.000 0.242 46 G HA3 0.473 4.432 3.960 -0.002 0.000 0.242 46 G C 0.247 175.096 174.900 -0.084 0.000 1.247 46 G CA 0.294 45.337 45.100 -0.095 0.000 0.840 46 G HN 0.812 nan 8.290 nan 0.000 0.578 47 G N -0.042 108.711 108.800 -0.079 0.000 2.534 47 G HA2 0.289 4.248 3.960 -0.002 0.000 0.142 47 G HA3 0.289 4.248 3.960 -0.002 0.000 0.142 47 G C -1.355 173.508 174.900 -0.062 0.000 1.178 47 G CA -0.624 44.435 45.100 -0.069 0.000 1.037 47 G HN 0.575 nan 8.290 nan 0.000 0.474 48 E N 1.336 121.497 120.200 -0.064 0.000 2.114 48 E HA 0.443 4.791 4.350 -0.002 0.000 0.266 48 E C 1.319 177.870 176.600 -0.083 0.000 0.896 48 E CA 0.115 56.482 56.400 -0.056 0.000 0.750 48 E CB 1.531 31.207 29.700 -0.040 0.000 1.121 48 E HN 0.588 nan 8.360 nan 0.000 0.413 49 S N 1.676 117.323 115.700 -0.089 0.000 2.400 49 S HA -0.218 4.251 4.470 -0.002 0.000 0.232 49 S C 1.771 176.274 174.600 -0.162 0.000 1.025 49 S CA 1.946 60.054 58.200 -0.154 0.000 0.993 49 S CB -0.438 62.686 63.200 -0.126 0.000 0.808 49 S HN 0.551 nan 8.310 nan 0.000 0.478 50 T N -0.702 113.811 114.554 -0.068 0.000 2.812 50 T HA -0.072 4.276 4.350 -0.002 0.000 0.264 50 T C 1.911 176.585 174.700 -0.044 0.000 1.042 50 T CA 1.642 63.724 62.100 -0.029 0.000 1.140 50 T CB -1.450 67.421 68.868 0.005 0.000 0.870 50 T HN 0.411 nan 8.240 nan 0.000 0.445 51 T N 2.295 116.820 114.554 -0.049 0.000 2.708 51 T HA 0.024 4.373 4.350 -0.002 0.000 0.266 51 T C 2.063 176.725 174.700 -0.062 0.000 1.037 51 T CA 1.648 63.722 62.100 -0.043 0.000 1.146 51 T CB -0.471 68.372 68.868 -0.041 0.000 0.865 51 T HN 0.329 nan 8.240 nan 0.000 0.435 52 M N 0.479 120.015 119.600 -0.108 0.000 2.108 52 M HA -0.100 4.379 4.480 -0.002 0.000 0.261 52 M C 2.548 178.762 176.300 -0.144 0.000 1.066 52 M CA 1.501 56.713 55.300 -0.146 0.000 1.107 52 M CB -0.283 32.199 32.600 -0.196 0.000 1.356 52 M HN 0.024 nan 8.290 nan 0.000 0.406 53 R N 0.724 121.121 120.500 -0.172 0.000 2.081 53 R HA -0.104 4.234 4.340 -0.002 0.000 0.235 53 R C 1.990 178.278 176.300 -0.019 0.000 1.131 53 R CA 1.703 57.735 56.100 -0.114 0.000 0.960 53 R CB -0.344 29.901 30.300 -0.092 0.000 0.856 53 R HN 0.135 nan 8.270 nan 0.000 0.436 54 R N 0.410 120.902 120.500 -0.014 0.000 2.096 54 R HA -0.031 4.308 4.340 -0.002 0.000 0.235 54 R C 2.316 178.630 176.300 0.022 0.000 1.127 54 R CA 1.339 57.442 56.100 0.006 0.000 0.968 54 R CB -1.076 29.227 30.300 0.004 0.000 0.861 54 R HN 0.329 nan 8.270 nan 0.000 0.440 55 L N -0.117 121.132 121.223 0.043 0.000 2.109 55 L HA -0.028 4.310 4.340 -0.002 0.000 0.207 55 L C 2.337 179.328 176.870 0.202 0.000 1.086 55 L CA 0.821 55.751 54.840 0.149 0.000 0.760 55 L CB -0.372 41.760 42.059 0.122 0.000 0.910 55 L HN 0.043 nan 8.230 nan 0.000 0.437 56 I N 0.031 120.653 120.570 0.086 0.000 2.208 56 I HA -0.338 3.831 4.170 -0.002 0.000 0.245 56 I C 2.110 178.328 176.117 0.168 0.000 1.097 56 I CA 1.318 62.707 61.300 0.148 0.000 1.363 56 I CB -0.339 37.681 38.000 0.034 0.000 1.051 56 I HN 0.303 nan 8.210 nan 0.000 0.413 57 D N 0.243 120.689 120.400 0.077 0.000 2.084 57 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 57 D C 2.234 178.517 176.300 -0.028 0.000 0.990 57 D CA 1.765 55.785 54.000 0.033 0.000 0.826 57 D CB -0.549 40.258 40.800 0.011 0.000 0.971 57 D HN 0.263 nan 8.370 nan 0.000 0.453 58 T N -0.198 114.292 114.554 -0.107 0.000 2.746 58 T HA -0.153 4.195 4.350 -0.002 0.000 0.267 58 T C 1.473 175.868 174.700 -0.509 0.000 1.039 58 T CA 0.919 62.808 62.100 -0.351 0.000 1.142 58 T CB -0.370 68.181 68.868 -0.528 0.000 0.866 58 T HN 0.265 nan 8.240 nan 0.000 0.444 59 Y N 1.130 121.495 120.300 0.108 0.000 2.470 59 Y HA 0.257 4.806 4.550 -0.002 0.000 0.284 59 Y C 0.785 176.705 175.900 0.033 0.000 1.188 59 Y CA -0.519 57.645 58.100 0.106 0.000 1.269 59 Y CB -0.413 38.179 38.460 0.220 0.000 1.094 59 Y HN 0.172 nan 8.280 nan 0.000 0.518 60 Q N -1.110 118.750 119.800 0.099 0.000 2.460 60 Q HA -0.265 4.073 4.340 -0.002 0.000 0.311 60 Q C 0.231 176.237 176.000 0.010 0.000 1.396 60 Q CA 0.341 56.167 55.803 0.038 0.000 0.838 60 Q CB -1.903 26.825 28.738 -0.016 0.000 1.140 60 Q HN 0.575 nan 8.270 nan 0.000 0.415 61 F N -0.815 119.163 119.950 0.046 0.000 2.569 61 F HA 0.040 4.566 4.527 -0.002 0.000 0.295 61 F C 2.106 177.916 175.800 0.018 0.000 1.115 61 F CA 1.010 59.027 58.000 0.028 0.000 1.450 61 F CB 0.117 39.127 39.000 0.016 0.000 1.107 61 F HN 0.302 nan 8.300 nan 0.000 0.563 62 M N 0.300 120.015 119.600 0.190 0.000 2.086 62 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 62 M C 2.050 178.414 176.300 0.107 0.000 1.067 62 M CA 1.772 57.152 55.300 0.134 0.000 1.116 62 M CB -0.283 32.375 32.600 0.098 0.000 1.348 62 M HN -0.168 nan 8.290 nan 0.000 0.407 63 E N -0.273 119.974 120.200 0.079 0.000 2.031 63 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 63 E C -0.436 176.210 176.600 0.078 0.000 0.994 63 E CA 1.658 58.097 56.400 0.066 0.000 0.800 63 E CB -1.951 27.774 29.700 0.041 0.000 0.752 63 E HN 0.344 nan 8.360 nan 0.000 0.447 64 P HA -0.140 nan 4.420 nan 0.000 0.216 64 P C 1.395 178.782 177.300 0.146 0.000 1.150 64 P CA 1.086 64.231 63.100 0.074 0.000 0.843 64 P CB -0.024 31.669 31.700 -0.011 0.000 0.787 65 L N -1.200 120.117 121.223 0.157 0.000 2.046 65 L HA -0.158 4.180 4.340 -0.002 0.000 0.208 65 L C 2.668 179.666 176.870 0.214 0.000 1.077 65 L CA 1.583 56.520 54.840 0.161 0.000 0.747 65 L CB -0.544 41.591 42.059 0.127 0.000 0.896 65 L HN -0.098 nan 8.230 nan 0.000 0.432 66 R N -0.249 120.351 120.500 0.166 0.000 2.081 66 R HA -0.180 4.158 4.340 -0.002 0.000 0.235 66 R C 2.199 178.598 176.300 0.166 0.000 1.131 66 R CA 1.274 57.469 56.100 0.159 0.000 0.960 66 R CB -0.221 30.145 30.300 0.110 0.000 0.856 66 R HN 0.249 nan 8.270 nan 0.000 0.436 67 E N 0.272 120.563 120.200 0.151 0.000 2.058 67 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 67 E C 1.504 178.200 176.600 0.161 0.000 0.997 67 E CA 1.287 57.766 56.400 0.132 0.000 0.801 67 E CB -0.281 29.486 29.700 0.113 0.000 0.746 67 E HN 0.209 nan 8.360 nan 0.000 0.450 68 F N 0.791 120.770 119.950 0.049 0.000 2.065 68 F HA -0.307 4.219 4.527 -0.002 0.000 0.298 68 F C 2.109 177.915 175.800 0.011 0.000 1.112 68 F CA 1.861 59.878 58.000 0.029 0.000 1.212 68 F CB -0.540 38.490 39.000 0.050 0.000 0.975 68 F HN 0.061 nan 8.300 nan 0.000 0.476 69 A N 0.310 123.303 122.820 0.289 0.000 1.883 69 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 69 A C 2.381 180.002 177.584 0.061 0.000 1.186 69 A CA 2.014 54.168 52.037 0.195 0.000 0.624 69 A CB -1.665 17.571 19.000 0.393 0.000 0.822 69 A HN 0.552 nan 8.150 nan 0.000 0.444 70 A N -0.696 122.177 122.820 0.089 0.000 1.978 70 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 70 A C 1.981 179.567 177.584 0.003 0.000 1.170 70 A CA 1.654 53.723 52.037 0.054 0.000 0.636 70 A CB -0.558 18.481 19.000 0.066 0.000 0.810 70 A HN 0.686 nan 8.150 nan 0.000 0.448 71 Q N -1.608 118.167 119.800 -0.042 0.000 2.515 71 Q HA 0.225 4.563 4.340 -0.002 0.000 0.212 71 Q C 1.242 177.190 176.000 -0.086 0.000 0.970 71 Q CA 0.472 56.235 55.803 -0.066 0.000 0.941 71 Q CB -0.084 28.587 28.738 -0.111 0.000 0.998 71 Q HN 0.900 nan 8.270 nan 0.000 0.518 72 G N 1.077 109.785 108.800 -0.153 0.000 2.176 72 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.253 72 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.253 72 G C -0.138 174.467 174.900 -0.492 0.000 0.979 72 G CA -0.246 44.750 45.100 -0.174 0.000 0.641 72 G HN 0.233 nan 8.290 nan 0.000 0.530 73 K N 1.542 121.447 120.400 -0.825 0.000 2.416 73 K HA 0.342 4.660 4.320 -0.002 0.000 0.283 73 K C -2.327 173.922 176.600 -0.585 0.000 1.037 73 K CA -1.351 54.206 56.287 -1.218 0.000 0.995 73 K CB 0.700 32.191 32.500 -1.681 0.000 0.938 73 K HN 0.118 nan 8.250 nan 0.000 0.475 74 P HA 0.016 nan 4.420 nan 0.000 0.269 74 P C -0.737 176.788 177.300 0.376 0.000 1.209 74 P CA 0.402 63.452 63.100 -0.082 0.000 0.776 74 P CB 0.596 32.190 31.700 -0.176 0.000 0.876 75 M N 2.428 122.295 119.600 0.446 0.000 2.393 75 M HA 0.460 4.939 4.480 -0.002 0.000 0.299 75 M C -1.095 175.340 176.300 0.224 0.000 1.103 75 M CA -0.593 54.973 55.300 0.444 0.000 0.910 75 M CB 2.221 35.082 32.600 0.435 0.000 1.659 75 M HN 0.176 nan 8.290 nan 0.000 0.445 76 F N 1.649 121.316 119.950 -0.472 0.000 2.460 76 F HA 0.784 5.310 4.527 -0.002 0.000 0.341 76 F C -0.446 175.086 175.800 -0.446 0.000 1.130 76 F CA -1.395 56.159 58.000 -0.744 0.000 0.962 76 F CB 1.329 39.294 39.000 -1.726 0.000 1.171 76 F HN 0.561 nan 8.300 nan 0.000 0.436 77 G N 3.105 111.822 108.800 -0.138 0.000 2.368 77 G HA2 0.496 4.455 3.960 -0.002 0.000 0.320 77 G HA3 0.496 4.455 3.960 -0.002 0.000 0.320 77 G C -0.917 173.732 174.900 -0.419 0.000 1.158 77 G CA -0.700 44.214 45.100 -0.310 0.000 0.912 77 G HN 0.769 nan 8.290 nan 0.000 0.456 78 T N -0.007 114.232 114.554 -0.525 0.000 2.821 78 T HA 0.426 4.774 4.350 -0.002 0.000 0.307 78 T C 0.753 175.302 174.700 -0.252 0.000 1.034 78 T CA -0.074 61.771 62.100 -0.425 0.000 0.953 78 T CB 0.486 69.102 68.868 -0.420 0.000 0.968 78 T HN 1.415 nan 8.240 nan 0.000 0.462 79 C N 2.841 122.022 119.300 -0.198 0.000 5.850 79 C HA -0.378 4.080 4.460 -0.002 0.000 0.326 79 C C 2.881 177.820 174.990 -0.085 0.000 2.419 79 C CA 2.206 61.159 59.018 -0.109 0.000 2.185 79 C CB -1.735 25.942 27.740 -0.104 0.000 3.236 79 C HN 1.383 nan 8.230 nan 0.000 0.286 80 A N 0.827 123.593 122.820 -0.090 0.000 1.927 80 A HA 0.004 4.323 4.320 -0.002 0.000 0.220 80 A C 2.525 180.031 177.584 -0.129 0.000 1.185 80 A CA 3.658 55.637 52.037 -0.097 0.000 0.639 80 A CB -1.553 17.384 19.000 -0.105 0.000 0.820 80 A HN 2.160 nan 8.150 nan 0.000 0.451 81 G N -0.323 108.377 108.800 -0.166 0.000 2.440 81 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.218 81 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.218 81 G C 1.480 176.296 174.900 -0.140 0.000 1.154 81 G CA 1.272 46.256 45.100 -0.194 0.000 0.767 81 G HN 0.623 nan 8.290 nan 0.000 0.552 82 L N 0.734 121.886 121.223 -0.118 0.000 2.046 82 L HA 0.052 4.390 4.340 -0.002 0.000 0.208 82 L C 2.604 179.460 176.870 -0.023 0.000 1.077 82 L CA 1.404 56.207 54.840 -0.060 0.000 0.747 82 L CB -0.401 41.633 42.059 -0.042 0.000 0.896 82 L HN 0.287 nan 8.230 nan 0.000 0.432 83 I N -0.769 119.793 120.570 -0.014 0.000 2.315 83 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 83 I C 2.261 178.444 176.117 0.109 0.000 1.117 83 I CA 0.776 62.103 61.300 0.046 0.000 1.404 83 I CB -0.351 37.676 38.000 0.045 0.000 1.071 83 I HN 0.232 nan 8.210 nan 0.000 0.419 84 I N 0.100 120.662 120.570 -0.014 0.000 2.286 84 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 84 I C 2.394 178.528 176.117 0.028 0.000 1.115 84 I CA 1.460 62.736 61.300 -0.041 0.000 1.392 84 I CB -0.794 37.103 38.000 -0.173 0.000 1.065 84 I HN 0.255 nan 8.210 nan 0.000 0.418 85 L N 0.878 122.088 121.223 -0.022 0.000 2.240 85 L HA 0.160 4.499 4.340 -0.002 0.000 0.211 85 L C 1.506 178.332 176.870 -0.074 0.000 1.106 85 L CA 0.446 55.247 54.840 -0.065 0.000 0.793 85 L CB -0.975 41.037 42.059 -0.078 0.000 0.927 85 L HN 0.077 nan 8.230 nan 0.000 0.446 86 A N -0.465 122.342 122.820 -0.022 0.000 2.531 86 A HA 0.007 4.326 4.320 -0.002 0.000 0.236 86 A C 1.616 179.172 177.584 -0.047 0.000 1.062 86 A CA 0.046 52.065 52.037 -0.030 0.000 0.760 86 A CB 0.132 19.134 19.000 0.003 0.000 0.995 86 A HN 0.156 nan 8.150 nan 0.000 0.501 87 K N 0.385 120.751 120.400 -0.056 0.000 2.025 87 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 87 K C 0.595 177.165 176.600 -0.050 0.000 1.049 87 K CA 1.825 58.079 56.287 -0.055 0.000 0.933 87 K CB 0.067 32.539 32.500 -0.045 0.000 0.714 87 K HN 0.893 nan 8.250 nan 0.000 0.438 88 E N -0.315 119.860 120.200 -0.040 0.000 2.314 88 E HA 0.326 4.675 4.350 -0.002 0.000 0.272 88 E C -1.376 175.202 176.600 -0.037 0.000 0.884 88 E CA -0.485 55.889 56.400 -0.043 0.000 0.753 88 E CB 1.579 31.262 29.700 -0.027 0.000 1.213 88 E HN -0.002 nan 8.360 nan 0.000 0.432 89 I N 3.096 123.633 120.570 -0.055 0.000 2.362 89 I HA 0.412 4.580 4.170 -0.002 0.000 0.289 89 I C 0.143 176.241 176.117 -0.032 0.000 0.994 89 I CA -0.913 60.362 61.300 -0.041 0.000 1.158 89 I CB 1.725 39.685 38.000 -0.066 0.000 1.315 89 I HN 0.672 nan 8.210 nan 0.000 0.451 90 A N 4.522 127.332 122.820 -0.016 0.000 2.546 90 A HA 0.409 4.728 4.320 -0.002 0.000 0.243 90 A C 1.298 178.871 177.584 -0.019 0.000 1.063 90 A CA 0.797 52.827 52.037 -0.013 0.000 0.757 90 A CB -0.367 18.630 19.000 -0.004 0.000 0.991 90 A HN 1.300 nan 8.150 nan 0.000 0.503 91 G N 0.862 109.652 108.800 -0.018 0.000 2.148 91 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.254 91 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.254 91 G C 0.342 175.228 174.900 -0.023 0.000 0.981 91 G CA 0.783 45.872 45.100 -0.017 0.000 0.670 91 G HN 1.886 nan 8.290 nan 0.000 0.528 92 S N -0.902 114.779 115.700 -0.033 0.000 2.548 92 S HA 0.630 5.099 4.470 -0.002 0.000 0.286 92 S C -0.330 174.239 174.600 -0.052 0.000 1.098 92 S CA -0.306 57.867 58.200 -0.044 0.000 0.930 92 S CB 1.612 64.775 63.200 -0.062 0.000 1.070 92 S HN 0.063 nan 8.310 nan 0.000 0.480 93 D N 2.471 122.840 120.400 -0.051 0.000 2.462 93 D HA 0.199 4.838 4.640 -0.002 0.000 0.221 93 D C -0.409 175.854 176.300 -0.063 0.000 1.173 93 D CA 0.115 54.085 54.000 -0.049 0.000 0.831 93 D CB 0.162 40.942 40.800 -0.033 0.000 1.001 93 D HN 0.451 nan 8.370 nan 0.000 0.499 94 N N 1.764 120.408 118.700 -0.094 0.000 2.765 94 N HA 0.151 4.890 4.740 -0.002 0.000 0.277 94 N C -2.605 172.757 175.510 -0.247 0.000 1.750 94 N CA -1.366 51.613 53.050 -0.118 0.000 0.827 94 N CB 1.163 39.604 38.487 -0.077 0.000 1.200 94 N HN -0.124 nan 8.380 nan 0.000 0.494 95 P HA 0.180 nan 4.420 nan 0.000 0.274 95 P C 0.016 177.083 177.300 -0.389 0.000 1.260 95 P CA 0.098 62.971 63.100 -0.378 0.000 0.793 95 P CB 1.666 33.257 31.700 -0.182 0.000 1.048 96 H N -1.288 117.767 119.070 -0.026 0.000 4.055 96 H HA 0.256 4.811 4.556 -0.002 0.000 0.197 96 H C 1.814 177.128 175.328 -0.023 0.000 1.410 96 H CA -0.109 55.924 56.048 -0.025 0.000 1.675 96 H CB -0.668 29.074 29.762 -0.034 0.000 1.589 96 H HN 0.082 nan 8.280 nan 0.000 0.467 97 L N -0.245 121.051 121.223 0.122 0.000 2.093 97 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 97 L C 1.193 178.061 176.870 -0.004 0.000 1.085 97 L CA 0.955 55.821 54.840 0.044 0.000 0.755 97 L CB -0.476 41.595 42.059 0.020 0.000 0.904 97 L HN 0.914 nan 8.230 nan 0.000 0.435 98 G N -0.312 108.468 108.800 -0.033 0.000 2.176 98 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.252 98 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.252 98 G C 0.643 175.475 174.900 -0.114 0.000 1.024 98 G CA 0.438 45.500 45.100 -0.063 0.000 0.755 98 G HN 0.331 nan 8.290 nan 0.000 0.507 99 L N -1.521 119.572 121.223 -0.217 0.000 2.357 99 L HA 0.418 4.756 4.340 -0.002 0.000 0.211 99 L C 1.322 177.822 176.870 -0.617 0.000 1.075 99 L CA -0.077 54.508 54.840 -0.426 0.000 0.830 99 L CB 0.106 41.772 42.059 -0.654 0.000 0.996 99 L HN 0.294 nan 8.230 nan 0.000 0.467 100 L N 0.926 121.860 121.223 -0.481 0.000 2.276 100 L HA 0.254 4.592 4.340 -0.002 0.000 0.286 100 L C 0.292 177.082 176.870 -0.134 0.000 1.061 100 L CA -0.006 54.648 54.840 -0.309 0.000 0.807 100 L CB 0.573 42.512 42.059 -0.200 0.000 1.177 100 L HN -0.064 nan 8.230 nan 0.000 0.429 101 N N 4.471 123.129 118.700 -0.070 0.000 3.103 101 N HA 0.191 4.930 4.740 -0.002 0.000 0.305 101 N C -1.117 174.391 175.510 -0.004 0.000 1.232 101 N CA 0.039 53.073 53.050 -0.027 0.000 1.190 101 N CB -0.505 37.982 38.487 0.000 0.000 1.461 101 N HN 0.435 nan 8.380 nan 0.000 0.538 102 V N -1.455 118.454 119.914 -0.009 0.000 2.962 102 V HA 0.641 4.760 4.120 -0.002 0.000 0.313 102 V C -0.143 175.957 176.094 0.010 0.000 1.099 102 V CA -1.046 61.262 62.300 0.013 0.000 0.971 102 V CB 1.752 33.591 31.823 0.027 0.000 1.028 102 V HN -0.151 nan 8.190 nan 0.000 0.430 103 V N 3.224 123.152 119.914 0.024 0.000 2.407 103 V HA 0.602 4.720 4.120 -0.002 0.000 0.278 103 V C 0.014 176.136 176.094 0.046 0.000 1.037 103 V CA -0.339 61.976 62.300 0.024 0.000 0.900 103 V CB 1.298 33.135 31.823 0.023 0.000 0.983 103 V HN 0.771 nan 8.190 nan 0.000 0.459 104 V N 4.154 124.090 119.914 0.037 0.000 2.555 104 V HA 0.456 4.575 4.120 -0.002 0.000 0.302 104 V C -0.126 175.983 176.094 0.024 0.000 1.038 104 V CA -0.654 61.677 62.300 0.051 0.000 0.887 104 V CB 1.992 33.843 31.823 0.047 0.000 0.991 104 V HN 0.956 nan 8.190 nan 0.000 0.434 105 E N 4.379 124.581 120.200 0.004 0.000 2.133 105 E HA 0.439 4.788 4.350 -0.002 0.000 0.274 105 E C -0.407 176.119 176.600 -0.123 0.000 0.930 105 E CA -0.726 55.633 56.400 -0.069 0.000 0.770 105 E CB 1.077 30.712 29.700 -0.108 0.000 1.104 105 E HN 0.555 nan 8.360 nan 0.000 0.403 106 R N 3.039 123.500 120.500 -0.065 0.000 2.641 106 R HA 0.144 4.483 4.340 -0.002 0.000 0.269 106 R C 0.202 176.465 176.300 -0.061 0.000 1.074 106 R CA -0.363 55.713 56.100 -0.040 0.000 1.133 106 R CB 0.289 30.588 30.300 -0.002 0.000 1.029 106 R HN 0.649 nan 8.270 nan 0.000 0.488 107 N N 0.612 119.306 118.700 -0.009 0.000 2.714 107 N HA -0.173 4.566 4.740 -0.002 0.000 0.252 107 N C 0.302 175.794 175.510 -0.030 0.000 1.014 107 N CA 1.337 54.402 53.050 0.024 0.000 0.735 107 N CB -0.844 37.658 38.487 0.026 0.000 0.924 107 N HN 0.740 nan 8.380 nan 0.000 0.540 108 S N -2.027 113.575 115.700 -0.163 0.000 2.558 108 S HA 0.107 4.576 4.470 -0.002 0.000 0.217 108 S C 1.157 175.557 174.600 -0.333 0.000 0.975 108 S CA -0.057 57.911 58.200 -0.387 0.000 0.912 108 S CB -0.118 62.467 63.200 -1.024 0.000 0.776 108 S HN 0.334 nan 8.310 nan 0.000 0.526 109 F N 1.936 121.931 119.950 0.075 0.000 2.749 109 F HA 0.489 5.015 4.527 -0.002 0.000 0.300 109 F C 1.880 177.734 175.800 0.089 0.000 1.103 109 F CA 0.264 58.340 58.000 0.128 0.000 1.342 109 F CB 0.371 39.518 39.000 0.246 0.000 1.098 109 F HN 0.498 nan 8.300 nan 0.000 0.586 110 G N 0.267 109.182 108.800 0.192 0.000 2.039 110 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.207 110 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.207 110 G C 0.023 174.993 174.900 0.115 0.000 1.133 110 G CA -0.655 44.521 45.100 0.126 0.000 1.296 110 G HN 0.114 nan 8.290 nan 0.000 0.459 111 R N -0.802 119.767 120.500 0.115 0.000 3.080 111 R HA 0.584 4.922 4.340 -0.002 0.000 0.248 111 R C 1.104 177.460 176.300 0.095 0.000 1.324 111 R CA -0.192 55.961 56.100 0.087 0.000 1.036 111 R CB 0.451 30.788 30.300 0.060 0.000 1.360 111 R HN 0.446 nan 8.270 nan 0.000 0.479 112 Q N 0.944 120.785 119.800 0.067 0.000 2.167 112 Q HA -0.066 4.272 4.340 -0.002 0.000 0.202 112 Q C 1.615 177.654 176.000 0.066 0.000 0.970 112 Q CA 1.692 57.531 55.803 0.060 0.000 0.855 112 Q CB -0.357 28.403 28.738 0.037 0.000 0.911 112 Q HN 0.463 nan 8.270 nan 0.000 0.438 113 V N 1.064 121.015 119.914 0.061 0.000 2.546 113 V HA -0.230 3.889 4.120 -0.002 0.000 0.254 113 V C 0.921 177.064 176.094 0.081 0.000 1.076 113 V CA 2.450 64.785 62.300 0.059 0.000 1.087 113 V CB -0.366 31.485 31.823 0.047 0.000 0.674 113 V HN 0.479 nan 8.190 nan 0.000 0.470 114 D N -0.714 119.754 120.400 0.112 0.000 2.350 114 D HA 0.067 4.706 4.640 -0.002 0.000 0.213 114 D C 1.069 177.509 176.300 0.234 0.000 1.031 114 D CA 0.150 54.244 54.000 0.157 0.000 0.861 114 D CB 0.173 41.086 40.800 0.189 0.000 0.926 114 D HN 0.395 nan 8.370 nan 0.000 0.520 115 S N 0.818 116.623 115.700 0.175 0.000 2.558 115 S HA 0.200 4.669 4.470 -0.002 0.000 0.291 115 S C 0.019 174.725 174.600 0.177 0.000 1.306 115 S CA 0.137 58.414 58.200 0.128 0.000 1.056 115 S CB 0.027 63.255 63.200 0.046 0.000 0.836 115 S HN 0.265 nan 8.310 nan 0.000 0.504 116 F N -0.505 119.419 119.950 -0.043 0.000 2.711 116 F HA 0.708 5.233 4.527 -0.003 0.000 0.313 116 F C -0.815 174.985 175.800 -0.000 0.000 1.141 116 F CA -1.247 56.718 58.000 -0.059 0.000 0.941 116 F CB 1.200 40.113 39.000 -0.145 0.000 1.349 116 F HN 0.376 nan 8.300 nan 0.000 0.464 117 E N 1.032 121.309 120.200 0.129 0.000 2.207 117 E HA 0.781 5.130 4.350 -0.002 0.000 0.270 117 E C -1.256 175.462 176.600 0.198 0.000 0.927 117 E CA -1.481 54.959 56.400 0.066 0.000 0.799 117 E CB 2.268 31.973 29.700 0.008 0.000 1.172 117 E HN 0.937 nan 8.360 nan 0.000 0.404 118 A N 2.334 125.231 122.820 0.128 0.000 2.547 118 A HA 0.376 4.694 4.320 -0.002 0.000 0.297 118 A C -1.518 176.091 177.584 0.042 0.000 1.056 118 A CA -0.954 51.142 52.037 0.099 0.000 0.688 118 A CB 1.311 20.326 19.000 0.025 0.000 1.282 118 A HN 0.529 nan 8.150 nan 0.000 0.400 119 D N 1.414 121.841 120.400 0.045 0.000 2.351 119 D HA 0.519 5.158 4.640 -0.002 0.000 0.251 119 D C -0.415 175.929 176.300 0.073 0.000 1.137 119 D CA 0.625 54.642 54.000 0.029 0.000 0.879 119 D CB 1.068 41.882 40.800 0.023 0.000 1.181 119 D HN 0.418 nan 8.370 nan 0.000 0.448 120 L N 1.360 122.624 121.223 0.068 0.000 2.362 120 L HA 0.364 4.702 4.340 -0.002 0.000 0.271 120 L C 0.258 177.191 176.870 0.106 0.000 1.002 120 L CA -0.785 54.111 54.840 0.093 0.000 0.818 120 L CB 2.181 44.250 42.059 0.018 0.000 1.298 120 L HN 0.125 nan 8.230 nan 0.000 0.420 121 T N 3.775 118.392 114.554 0.106 0.000 2.743 121 T HA 0.577 4.926 4.350 -0.002 0.000 0.293 121 T C -0.132 174.626 174.700 0.097 0.000 0.945 121 T CA -0.079 62.077 62.100 0.094 0.000 1.030 121 T CB 0.455 69.370 68.868 0.079 0.000 0.912 121 T HN 0.248 nan 8.240 nan 0.000 0.483 122 I N 2.838 123.460 120.570 0.087 0.000 2.436 122 I HA 0.350 4.518 4.170 -0.002 0.000 0.289 122 I C 0.450 176.600 176.117 0.054 0.000 1.010 122 I CA -1.023 60.321 61.300 0.073 0.000 1.098 122 I CB 1.917 39.942 38.000 0.041 0.000 1.266 122 I HN 0.353 nan 8.210 nan 0.000 0.434 123 K N 4.368 124.799 120.400 0.052 0.000 2.430 123 K HA 0.157 4.475 4.320 -0.002 0.000 0.280 123 K C 0.949 177.565 176.600 0.026 0.000 1.063 123 K CA 1.189 57.499 56.287 0.040 0.000 1.071 123 K CB 0.140 32.664 32.500 0.041 0.000 0.899 123 K HN 1.017 nan 8.250 nan 0.000 0.473 124 G N 3.046 111.861 108.800 0.025 0.000 2.201 124 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.212 124 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.212 124 G C -0.144 174.769 174.900 0.023 0.000 0.994 124 G CA -0.402 44.709 45.100 0.018 0.000 0.644 124 G HN 0.483 nan 8.290 nan 0.000 0.508 125 L N 0.352 121.595 121.223 0.033 0.000 2.334 125 L HA 0.560 4.899 4.340 -0.002 0.000 0.276 125 L C 0.988 177.892 176.870 0.058 0.000 1.014 125 L CA -0.679 54.192 54.840 0.051 0.000 0.815 125 L CB 1.640 43.738 42.059 0.065 0.000 1.268 125 L HN 0.102 nan 8.230 nan 0.000 0.428 126 D N 0.418 120.854 120.400 0.059 0.000 2.178 126 D HA -0.048 4.591 4.640 -0.002 0.000 0.217 126 D C 0.602 176.937 176.300 0.058 0.000 0.992 126 D CA 0.843 54.874 54.000 0.051 0.000 0.895 126 D CB 0.524 41.350 40.800 0.044 0.000 1.031 126 D HN 0.423 nan 8.370 nan 0.000 0.453 127 E N 1.027 121.265 120.200 0.063 0.000 2.409 127 E HA 0.123 4.471 4.350 -0.002 0.000 0.257 127 E C -2.035 174.617 176.600 0.087 0.000 1.150 127 E CA -1.202 55.234 56.400 0.061 0.000 0.942 127 E CB 0.205 29.935 29.700 0.050 0.000 0.979 127 E HN 0.246 nan 8.360 nan 0.000 0.447 128 P HA 0.105 nan 4.420 nan 0.000 0.272 128 P C -0.717 176.660 177.300 0.129 0.000 1.230 128 P CA -0.000 63.156 63.100 0.094 0.000 0.788 128 P CB 0.361 32.095 31.700 0.056 0.000 0.949 129 F N 0.471 120.403 119.950 -0.029 0.000 2.482 129 F HA 0.300 4.827 4.527 -0.001 0.000 0.331 129 F C 0.009 175.740 175.800 -0.114 0.000 1.115 129 F CA -0.316 57.650 58.000 -0.057 0.000 0.955 129 F CB 1.378 40.351 39.000 -0.045 0.000 1.136 129 F HN 0.075 nan 8.300 nan 0.000 0.452 130 T N 5.039 119.259 114.554 -0.557 0.000 2.738 130 T HA 0.337 4.686 4.350 -0.002 0.000 0.294 130 T C 0.429 174.893 174.700 -0.393 0.000 0.914 130 T CA -0.235 61.639 62.100 -0.376 0.000 1.052 130 T CB 0.114 68.780 68.868 -0.335 0.000 0.897 130 T HN 0.824 nan 8.240 nan 0.000 0.522 131 G N 2.328 110.974 108.800 -0.256 0.000 2.355 131 G HA2 0.478 4.437 3.960 -0.002 0.000 0.276 131 G HA3 0.478 4.437 3.960 -0.002 0.000 0.276 131 G C -0.423 174.320 174.900 -0.261 0.000 1.198 131 G CA -0.430 44.397 45.100 -0.454 0.000 0.876 131 G HN 0.625 nan 8.290 nan 0.000 0.478 132 V N 3.197 122.958 119.914 -0.256 0.000 2.328 132 V HA 0.363 4.481 4.120 -0.002 0.000 0.278 132 V C -0.833 175.063 176.094 -0.331 0.000 1.021 132 V CA -0.548 61.629 62.300 -0.205 0.000 0.838 132 V CB 0.711 32.459 31.823 -0.125 0.000 0.999 132 V HN 0.580 nan 8.190 nan 0.000 0.447 133 F N 5.576 125.224 119.950 -0.503 0.000 2.325 133 F HA 0.550 5.075 4.527 -0.003 0.000 0.369 133 F C 0.064 175.611 175.800 -0.423 0.000 1.095 133 F CA -0.585 57.063 58.000 -0.586 0.000 1.082 133 F CB 1.200 39.346 39.000 -1.423 0.000 1.289 133 F HN 0.236 nan 8.300 nan 0.000 0.462 134 I N 4.148 124.673 120.570 -0.074 0.000 2.330 134 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 134 I C 0.557 176.694 176.117 0.033 0.000 1.025 134 I CA -0.731 60.551 61.300 -0.029 0.000 1.197 134 I CB 1.095 39.067 38.000 -0.046 0.000 1.358 134 I HN 0.599 nan 8.210 nan 0.000 0.467 135 R N 2.887 123.434 120.500 0.078 0.000 3.184 135 R HA -0.200 4.139 4.340 -0.002 0.000 0.242 135 R C 0.283 176.678 176.300 0.159 0.000 0.907 135 R CA 0.553 56.727 56.100 0.123 0.000 0.618 135 R CB -1.041 29.303 30.300 0.073 0.000 1.016 135 R HN 0.749 nan 8.270 nan 0.000 0.469 136 A N 1.415 124.392 122.820 0.263 0.000 2.322 136 A HA 0.607 4.925 4.320 -0.002 0.000 0.269 136 A C -1.656 176.151 177.584 0.372 0.000 1.094 136 A CA -1.083 51.153 52.037 0.332 0.000 0.807 136 A CB 0.439 19.730 19.000 0.485 0.000 1.047 136 A HN 0.154 nan 8.150 nan 0.000 0.487 137 P HA 0.405 nan 4.420 nan 0.000 0.284 137 P C -1.089 176.316 177.300 0.175 0.000 1.287 137 P CA -0.177 62.979 63.100 0.093 0.000 0.824 137 P CB 1.059 32.802 31.700 0.071 0.000 1.180 138 H N -1.613 117.524 119.070 0.111 0.000 2.797 138 H HA 0.548 5.103 4.556 -0.002 0.000 0.362 138 H C -0.367 175.018 175.328 0.094 0.000 1.183 138 H CA -1.298 54.832 56.048 0.136 0.000 1.197 138 H CB 1.176 30.994 29.762 0.092 0.000 1.835 138 H HN 0.190 nan 8.280 nan 0.000 0.567 139 I N 2.807 123.562 120.570 0.308 0.000 2.269 139 I HA 0.002 4.171 4.170 -0.002 0.000 0.293 139 I C 1.327 177.536 176.117 0.153 0.000 1.106 139 I CA -0.231 61.179 61.300 0.183 0.000 1.248 139 I CB 0.740 38.832 38.000 0.154 0.000 1.444 139 I HN 0.464 nan 8.210 nan 0.000 0.497 140 L N 5.223 126.536 121.223 0.150 0.000 2.093 140 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 140 L C 0.842 177.741 176.870 0.048 0.000 1.085 140 L CA 1.276 56.174 54.840 0.096 0.000 0.755 140 L CB -0.190 41.929 42.059 0.099 0.000 0.904 140 L HN 0.708 nan 8.230 nan 0.000 0.435 141 E N -0.983 119.248 120.200 0.052 0.000 2.372 141 E HA 0.671 5.019 4.350 -0.002 0.000 0.279 141 E C -1.425 175.199 176.600 0.041 0.000 0.946 141 E CA -0.943 55.480 56.400 0.038 0.000 0.769 141 E CB 2.044 31.760 29.700 0.026 0.000 1.230 141 E HN -0.066 nan 8.360 nan 0.000 0.442 142 A N 1.786 124.630 122.820 0.039 0.000 2.342 142 A HA 0.799 5.117 4.320 -0.002 0.000 0.323 142 A C 0.247 177.850 177.584 0.032 0.000 1.125 142 A CA -0.139 51.922 52.037 0.040 0.000 0.785 142 A CB 1.406 20.436 19.000 0.050 0.000 1.221 142 A HN 0.734 nan 8.150 nan 0.000 0.463 143 G N 0.127 108.945 108.800 0.030 0.000 2.653 143 G HA2 0.407 4.365 3.960 -0.002 0.000 0.265 143 G HA3 0.407 4.365 3.960 -0.002 0.000 0.265 143 G C 0.565 175.484 174.900 0.032 0.000 1.237 143 G CA 0.064 45.180 45.100 0.027 0.000 0.946 143 G HN 0.739 nan 8.290 nan 0.000 0.522 144 E N 0.622 120.840 120.200 0.029 0.000 2.208 144 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 144 E C 1.588 178.209 176.600 0.035 0.000 0.988 144 E CA 1.008 57.426 56.400 0.030 0.000 0.828 144 E CB -0.469 29.245 29.700 0.025 0.000 0.763 144 E HN 0.614 nan 8.360 nan 0.000 0.478 145 N N 1.469 120.193 118.700 0.041 0.000 2.515 145 N HA -0.028 4.710 4.740 -0.002 0.000 0.191 145 N C -0.053 175.494 175.510 0.061 0.000 1.182 145 N CA 0.078 53.158 53.050 0.051 0.000 0.879 145 N CB -0.008 38.514 38.487 0.059 0.000 0.984 145 N HN -0.060 nan 8.380 nan 0.000 0.453 146 V N 0.895 120.842 119.914 0.055 0.000 2.370 146 V HA 0.199 4.318 4.120 -0.002 0.000 0.283 146 V C 0.180 176.308 176.094 0.057 0.000 1.023 146 V CA -1.058 61.279 62.300 0.063 0.000 0.857 146 V CB 1.489 33.347 31.823 0.058 0.000 0.985 146 V HN 0.211 nan 8.190 nan 0.000 0.443 147 E N 4.095 124.331 120.200 0.060 0.000 2.194 147 E HA 0.355 4.703 4.350 -0.002 0.000 0.284 147 E C -0.953 175.683 176.600 0.061 0.000 1.035 147 E CA -0.517 55.915 56.400 0.054 0.000 0.836 147 E CB 1.505 31.235 29.700 0.048 0.000 1.070 147 E HN 0.518 nan 8.360 nan 0.000 0.401 148 V N 7.221 127.172 119.914 0.061 0.000 2.427 148 V HA 0.016 4.135 4.120 -0.002 0.000 0.268 148 V C 1.129 177.268 176.094 0.075 0.000 1.046 148 V CA 0.154 62.498 62.300 0.074 0.000 0.970 148 V CB 0.868 32.735 31.823 0.073 0.000 1.001 148 V HN 0.808 nan 8.190 nan 0.000 0.476 149 L N 3.410 124.685 121.223 0.087 0.000 2.513 149 L HA 0.308 4.647 4.340 -0.002 0.000 0.222 149 L C 0.839 177.774 176.870 0.108 0.000 1.096 149 L CA 0.612 55.501 54.840 0.082 0.000 0.857 149 L CB 0.448 42.548 42.059 0.068 0.000 1.026 149 L HN 0.689 nan 8.230 nan 0.000 0.469 150 S N -0.350 115.435 115.700 0.142 0.000 2.578 150 S HA 0.384 4.852 4.470 -0.002 0.000 0.285 150 S C -1.630 173.093 174.600 0.205 0.000 1.126 150 S CA -0.721 57.584 58.200 0.175 0.000 0.878 150 S CB 1.292 64.625 63.200 0.222 0.000 1.091 150 S HN 0.208 nan 8.310 nan 0.000 0.450 151 E N 1.701 122.017 120.200 0.193 0.000 2.343 151 E HA 0.500 4.849 4.350 -0.002 0.000 0.270 151 E C -1.497 175.253 176.600 0.251 0.000 0.895 151 E CA -0.968 55.555 56.400 0.205 0.000 0.767 151 E CB 2.081 31.856 29.700 0.125 0.000 1.248 151 E HN 0.616 nan 8.360 nan 0.000 0.440 152 H N 0.868 120.027 119.070 0.149 0.000 2.782 152 H HA 0.286 4.841 4.556 -0.002 0.000 0.347 152 H C -0.937 174.432 175.328 0.069 0.000 1.038 152 H CA -0.512 55.603 56.048 0.111 0.000 1.255 152 H CB 0.577 30.419 29.762 0.134 0.000 1.623 152 H HN 0.734 nan 8.280 nan 0.000 0.525 153 N N 3.665 122.113 118.700 -0.420 0.000 2.727 153 N HA -0.240 4.498 4.740 -0.002 0.000 0.249 153 N C 0.696 176.123 175.510 -0.138 0.000 1.048 153 N CA 0.701 53.556 53.050 -0.324 0.000 0.714 153 N CB -0.827 37.395 38.487 -0.443 0.000 0.959 153 N HN 1.138 nan 8.380 nan 0.000 0.544 154 G N -0.623 108.136 108.800 -0.068 0.000 2.153 154 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.252 154 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.252 154 G C -0.000 174.885 174.900 -0.024 0.000 0.994 154 G CA 0.744 45.823 45.100 -0.034 0.000 0.698 154 G HN 0.554 nan 8.290 nan 0.000 0.521 155 R N -0.626 119.877 120.500 0.005 0.000 2.711 155 R HA 0.639 4.978 4.340 -0.002 0.000 0.284 155 R C 0.440 176.816 176.300 0.127 0.000 0.968 155 R CA -1.124 54.985 56.100 0.016 0.000 0.924 155 R CB 1.556 31.822 30.300 -0.056 0.000 1.162 155 R HN 0.212 nan 8.270 nan 0.000 0.465 156 I N 2.754 123.399 120.570 0.125 0.000 2.533 156 I HA -0.037 4.131 4.170 -0.002 0.000 0.284 156 I C 1.416 177.697 176.117 0.273 0.000 1.109 156 I CA 0.052 61.456 61.300 0.174 0.000 1.412 156 I CB 0.968 39.047 38.000 0.132 0.000 1.396 156 I HN 0.571 nan 8.210 nan 0.000 0.543 157 V N 2.545 122.663 119.914 0.341 0.000 3.548 157 V HA 0.584 4.702 4.120 -0.002 0.000 0.279 157 V C 0.453 176.785 176.094 0.397 0.000 1.446 157 V CA 0.142 62.728 62.300 0.476 0.000 1.023 157 V CB 0.406 32.671 31.823 0.736 0.000 0.820 157 V HN 0.713 nan 8.190 nan 0.000 0.438 158 A N 0.067 123.066 122.820 0.298 0.000 2.488 158 A HA 0.991 5.310 4.320 -0.002 0.000 0.298 158 A C -0.576 177.088 177.584 0.134 0.000 1.044 158 A CA 0.099 52.250 52.037 0.190 0.000 0.693 158 A CB 1.728 20.870 19.000 0.237 0.000 1.272 158 A HN 1.618 nan 8.150 nan 0.000 0.402 159 A N 1.558 124.433 122.820 0.092 0.000 2.539 159 A HA 0.882 5.201 4.320 -0.002 0.000 0.296 159 A C -0.801 176.827 177.584 0.072 0.000 1.073 159 A CA -0.584 51.503 52.037 0.082 0.000 0.700 159 A CB 1.621 20.671 19.000 0.085 0.000 1.296 159 A HN 0.969 nan 8.150 nan 0.000 0.405 160 K N 0.711 121.156 120.400 0.076 0.000 2.464 160 K HA 0.601 4.919 4.320 -0.002 0.000 0.253 160 K C -1.469 175.197 176.600 0.109 0.000 0.933 160 K CA -0.334 56.005 56.287 0.087 0.000 0.801 160 K CB 1.784 34.316 32.500 0.053 0.000 1.271 160 K HN 0.754 nan 8.250 nan 0.000 0.430 161 Q N 3.443 123.341 119.800 0.164 0.000 2.650 161 Q HA 0.262 4.600 4.340 -0.002 0.000 0.239 161 Q C 0.114 176.239 176.000 0.209 0.000 0.893 161 Q CA 0.270 56.188 55.803 0.191 0.000 0.755 161 Q CB 1.180 30.053 28.738 0.226 0.000 1.349 161 Q HN 0.954 nan 8.270 nan 0.000 0.461 162 G N 3.498 112.356 108.800 0.097 0.000 2.665 162 G HA2 -0.484 3.475 3.960 -0.002 0.000 0.326 162 G HA3 -0.484 3.475 3.960 -0.002 0.000 0.326 162 G C 0.570 175.430 174.900 -0.067 0.000 1.231 162 G CA 0.900 46.007 45.100 0.013 0.000 0.992 162 G HN 0.771 nan 8.290 nan 0.000 0.549 163 Q N 0.406 120.045 119.800 -0.269 0.000 2.472 163 Q HA 0.297 4.635 4.340 -0.002 0.000 0.208 163 Q C 0.205 176.020 176.000 -0.308 0.000 0.958 163 Q CA 0.538 56.119 55.803 -0.370 0.000 0.932 163 Q CB 0.063 28.448 28.738 -0.588 0.000 1.007 163 Q HN 0.431 nan 8.270 nan 0.000 0.508 164 F N 1.331 121.342 119.950 0.102 0.000 2.421 164 F HA 0.518 5.043 4.527 -0.003 0.000 0.337 164 F C -0.382 175.467 175.800 0.083 0.000 1.105 164 F CA -1.414 56.652 58.000 0.109 0.000 1.049 164 F CB 1.490 40.536 39.000 0.077 0.000 1.139 164 F HN -0.041 nan 8.300 nan 0.000 0.479 165 L N 2.240 123.620 121.223 0.262 0.000 2.410 165 L HA 0.921 5.260 4.340 -0.002 0.000 0.270 165 L C -0.616 176.356 176.870 0.171 0.000 0.983 165 L CA -0.151 54.748 54.840 0.099 0.000 0.822 165 L CB 2.007 43.977 42.059 -0.149 0.000 1.285 165 L HN 0.642 nan 8.230 nan 0.000 0.409 166 G N 2.929 111.802 108.800 0.120 0.000 2.638 166 G HA2 0.683 4.642 3.960 -0.002 0.000 0.302 166 G HA3 0.683 4.642 3.960 -0.002 0.000 0.302 166 G C -1.347 173.575 174.900 0.037 0.000 1.365 166 G CA -0.231 44.929 45.100 0.100 0.000 0.987 166 G HN 1.058 nan 8.290 nan 0.000 0.495 167 C N 0.100 119.361 119.300 -0.065 0.000 3.086 167 C HA 0.803 5.262 4.460 -0.002 0.000 0.311 167 C C 1.274 176.096 174.990 -0.280 0.000 1.260 167 C CA -0.059 58.806 59.018 -0.254 0.000 1.426 167 C CB 1.426 28.734 27.740 -0.720 0.000 1.826 167 C HN 1.016 nan 8.230 nan 0.000 0.474 168 S N 0.238 115.857 115.700 -0.134 0.000 2.524 168 S HA 0.273 4.741 4.470 -0.002 0.000 0.216 168 S C 0.211 174.753 174.600 -0.096 0.000 0.987 168 S CA -0.127 58.102 58.200 0.049 0.000 0.909 168 S CB -0.472 62.945 63.200 0.362 0.000 0.781 168 S HN 1.045 nan 8.310 nan 0.000 0.521 169 F N 1.028 120.738 119.950 -0.399 0.000 2.461 169 F HA 0.718 5.244 4.527 -0.003 0.000 0.332 169 F C -0.357 175.242 175.800 -0.334 0.000 1.073 169 F CA -1.607 55.962 58.000 -0.719 0.000 1.017 169 F CB 0.236 38.461 39.000 -1.293 0.000 1.301 169 F HN -0.236 nan 8.300 nan 0.000 0.492 170 N N 1.865 120.502 118.700 -0.104 0.000 2.816 170 N HA 0.290 5.028 4.740 -0.002 0.000 0.236 170 N C -2.170 173.400 175.510 0.099 0.000 1.076 170 N CA -1.498 51.501 53.050 -0.086 0.000 0.902 170 N CB 1.065 39.480 38.487 -0.121 0.000 1.149 170 N HN 0.426 nan 8.380 nan 0.000 0.506 171 P HA -0.206 nan 4.420 nan 0.000 0.220 171 P C 0.927 178.388 177.300 0.268 0.000 1.148 171 P CA 1.195 64.597 63.100 0.503 0.000 0.803 171 P CB 0.366 32.349 31.700 0.472 0.000 0.782 172 E N 0.712 120.925 120.200 0.023 0.000 2.478 172 E HA -0.098 4.251 4.350 -0.002 0.000 0.198 172 E C 1.718 178.275 176.600 -0.071 0.000 1.046 172 E CA 0.500 56.839 56.400 -0.102 0.000 0.870 172 E CB -1.081 28.237 29.700 -0.637 0.000 0.818 172 E HN 0.328 nan 8.360 nan 0.000 0.527 173 L N 1.741 122.930 121.223 -0.057 0.000 2.610 173 L HA 0.055 4.394 4.340 -0.002 0.000 0.232 173 L C 1.302 178.142 176.870 -0.051 0.000 1.149 173 L CA 0.763 55.567 54.840 -0.060 0.000 0.872 173 L CB -0.254 41.762 42.059 -0.072 0.000 0.992 173 L HN 0.168 nan 8.230 nan 0.000 0.447 174 T N -5.318 109.217 114.554 -0.031 0.000 2.927 174 T HA 0.284 4.632 4.350 -0.002 0.000 0.286 174 T C 0.573 175.229 174.700 -0.074 0.000 1.040 174 T CA -0.779 61.265 62.100 -0.093 0.000 1.010 174 T CB 1.878 70.619 68.868 -0.212 0.000 1.177 174 T HN -0.157 nan 8.240 nan 0.000 0.546 175 E N 0.567 120.681 120.200 -0.144 0.000 2.419 175 E HA 0.154 4.503 4.350 -0.002 0.000 0.190 175 E C -0.505 175.808 176.600 -0.478 0.000 1.040 175 E CA -0.025 56.234 56.400 -0.235 0.000 0.900 175 E CB -0.000 29.635 29.700 -0.108 0.000 1.054 175 E HN 0.595 nan 8.360 nan 0.000 0.462 176 D N 0.193 120.399 120.400 -0.323 0.000 2.412 176 D HA 0.087 4.726 4.640 -0.002 0.000 0.224 176 D C 0.138 176.475 176.300 0.061 0.000 1.093 176 D CA -0.448 53.447 54.000 -0.174 0.000 0.850 176 D CB 0.254 40.949 40.800 -0.176 0.000 1.046 176 D HN 0.117 nan 8.370 nan 0.000 0.507 177 H N 2.024 121.230 119.070 0.227 0.000 2.526 177 H HA 0.203 4.758 4.556 -0.003 0.000 0.274 177 H C 1.552 176.996 175.328 0.192 0.000 0.999 177 H CA -0.116 56.056 56.048 0.207 0.000 1.157 177 H CB 0.683 30.520 29.762 0.125 0.000 1.407 177 H HN 0.206 nan 8.280 nan 0.000 0.568 178 R N 0.062 120.741 120.500 0.298 0.000 2.152 178 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 178 R C 1.581 177.914 176.300 0.054 0.000 1.117 178 R CA 1.024 57.228 56.100 0.172 0.000 0.981 178 R CB 0.037 30.444 30.300 0.179 0.000 0.870 178 R HN 0.206 nan 8.270 nan 0.000 0.451 179 V N -0.171 119.734 119.914 -0.015 0.000 2.488 179 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 179 V C 2.041 178.133 176.094 -0.003 0.000 1.046 179 V CA 1.828 64.058 62.300 -0.116 0.000 1.053 179 V CB -0.285 31.401 31.823 -0.229 0.000 0.679 179 V HN 0.317 nan 8.190 nan 0.000 0.458 180 T N -0.379 114.290 114.554 0.192 0.000 2.788 180 T HA -0.270 4.078 4.350 -0.002 0.000 0.268 180 T C 1.954 176.761 174.700 0.179 0.000 1.044 180 T CA 1.945 64.210 62.100 0.275 0.000 1.139 180 T CB -0.201 68.873 68.868 0.344 0.000 0.867 180 T HN 0.417 nan 8.240 nan 0.000 0.454 181 Q N 0.824 120.700 119.800 0.128 0.000 2.124 181 Q HA 0.035 4.374 4.340 -0.002 0.000 0.202 181 Q C 2.094 178.113 176.000 0.031 0.000 0.977 181 Q CA 1.349 57.199 55.803 0.078 0.000 0.850 181 Q CB -0.699 28.089 28.738 0.083 0.000 0.901 181 Q HN 0.507 nan 8.270 nan 0.000 0.429 182 L N -0.632 120.594 121.223 0.005 0.000 2.013 182 L HA -0.197 4.141 4.340 -0.002 0.000 0.212 182 L C 2.223 179.081 176.870 -0.020 0.000 1.073 182 L CA 1.566 56.387 54.840 -0.032 0.000 0.753 182 L CB -0.624 41.387 42.059 -0.080 0.000 0.890 182 L HN 0.289 nan 8.230 nan 0.000 0.432 183 F N 0.173 119.987 119.950 -0.228 0.000 2.134 183 F HA -0.191 4.334 4.527 -0.002 0.000 0.299 183 F C 2.312 178.065 175.800 -0.079 0.000 1.097 183 F CA 1.348 59.217 58.000 -0.218 0.000 1.264 183 F CB -0.438 38.386 39.000 -0.293 0.000 1.001 183 F HN -0.254 nan 8.300 nan 0.000 0.479 184 V N 0.379 120.253 119.914 -0.066 0.000 2.332 184 V HA -0.329 3.789 4.120 -0.002 0.000 0.248 184 V C 2.240 178.238 176.094 -0.159 0.000 1.055 184 V CA 2.370 64.590 62.300 -0.133 0.000 1.038 184 V CB -0.712 31.099 31.823 -0.020 0.000 0.651 184 V HN 0.349 nan 8.190 nan 0.000 0.450 185 E N -0.547 119.590 120.200 -0.105 0.000 2.110 185 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 185 E C 2.222 178.750 176.600 -0.120 0.000 0.988 185 E CA 1.374 57.721 56.400 -0.088 0.000 0.804 185 E CB -0.229 29.441 29.700 -0.051 0.000 0.745 185 E HN 0.556 nan 8.360 nan 0.000 0.458 186 M N 0.238 119.736 119.600 -0.170 0.000 2.159 186 M HA -0.162 4.316 4.480 -0.002 0.000 0.263 186 M C 2.342 178.508 176.300 -0.222 0.000 1.063 186 M CA 1.084 56.277 55.300 -0.179 0.000 1.110 186 M CB -0.106 32.391 32.600 -0.172 0.000 1.374 186 M HN 0.016 nan 8.290 nan 0.000 0.411 187 V N 0.284 119.976 119.914 -0.370 0.000 2.307 187 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 187 V C 2.046 178.100 176.094 -0.067 0.000 1.045 187 V CA 1.872 64.009 62.300 -0.272 0.000 1.024 187 V CB -0.744 30.848 31.823 -0.385 0.000 0.651 187 V HN 0.467 nan 8.190 nan 0.000 0.449 188 E N -0.083 120.061 120.200 -0.094 0.000 2.058 188 E HA -0.301 4.047 4.350 -0.002 0.000 0.194 188 E C 2.283 178.845 176.600 -0.063 0.000 0.997 188 E CA 1.630 57.992 56.400 -0.063 0.000 0.801 188 E CB -0.154 29.508 29.700 -0.063 0.000 0.746 188 E HN 0.689 nan 8.360 nan 0.000 0.450 189 E N 0.069 120.233 120.200 -0.059 0.000 2.085 189 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 189 E C 2.022 178.591 176.600 -0.052 0.000 0.994 189 E CA 1.361 57.728 56.400 -0.054 0.000 0.801 189 E CB -0.195 29.477 29.700 -0.046 0.000 0.743 189 E HN 0.361 nan 8.360 nan 0.000 0.453 190 Y N 1.246 121.467 120.300 -0.132 0.000 2.181 190 Y HA -0.217 4.331 4.550 -0.002 0.000 0.288 190 Y C 2.136 177.967 175.900 -0.116 0.000 1.146 190 Y CA 2.070 60.089 58.100 -0.134 0.000 1.164 190 Y CB -0.253 38.104 38.460 -0.171 0.000 0.982 190 Y HN -0.106 nan 8.280 nan 0.000 0.515 191 K N 0.514 120.655 120.400 -0.432 0.000 2.147 191 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 191 K C 2.016 178.395 176.600 -0.369 0.000 1.049 191 K CA 1.794 57.789 56.287 -0.486 0.000 0.936 191 K CB -0.163 32.252 32.500 -0.143 0.000 0.722 191 K HN 0.598 nan 8.250 nan 0.000 0.446 192 Q N -0.086 119.563 119.800 -0.252 0.000 1.937 192 Q HA -0.095 4.244 4.340 -0.002 0.000 0.198 192 Q C 2.014 177.891 176.000 -0.205 0.000 0.977 192 Q CA 1.278 56.970 55.803 -0.185 0.000 0.836 192 Q CB -0.252 28.414 28.738 -0.120 0.000 0.899 192 Q HN 0.172 nan 8.270 nan 0.000 0.437 193 K N 0.137 120.428 120.400 -0.183 0.000 2.169 193 K HA -0.210 4.109 4.320 -0.002 0.000 0.213 193 K C -0.118 176.369 176.600 -0.188 0.000 1.050 193 K CA 1.424 57.620 56.287 -0.152 0.000 0.935 193 K CB -0.032 32.397 32.500 -0.118 0.000 0.722 193 K HN 0.216 nan 8.250 nan 0.000 0.468 194 A N 0.198 122.822 122.820 -0.326 0.000 2.385 194 A HA 0.425 4.744 4.320 -0.002 0.000 0.290 194 A C -0.518 176.835 177.584 -0.385 0.000 1.094 194 A CA -0.857 50.978 52.037 -0.337 0.000 0.729 194 A CB 0.750 19.526 19.000 -0.374 0.000 1.194 194 A HN 0.166 nan 8.150 nan 0.000 0.442 195 L N 0.000 121.094 121.223 -0.216 0.000 2.949 195 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 195 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 195 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502