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 2nv0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVLGXX XAVREHIHAI EACGAAGLVV KRPEQLNEVD GLILPGGEST DATA SEQUENCE TMRRLIDTYQ FMEPLREFAA QGKPMFGTCA GLIILAKEIX XXXNPHLGLL DATA SEQUENCE NVVVERNSFG RQVDSFEADL TIKGLDEPFT GVFIRAPHIL EAGENVEVLS DATA SEQUENCE EHNGRIVAAK QGQFLGCSFH PELTEDHRVT QLFVEMVEEY KQKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 1.549 122.774 121.223 0.004 0.000 2.397 2 L HA 0.520 4.851 4.340 -0.014 0.000 0.271 2 L C -0.497 176.387 176.870 0.024 0.000 1.148 2 L CA -0.074 54.773 54.840 0.012 0.000 0.825 2 L CB 1.311 43.369 42.059 -0.002 0.000 1.117 2 L HN 0.669 nan 8.230 nan 0.000 0.456 3 T N 4.218 118.797 114.554 0.042 0.000 2.792 3 T HA 0.587 4.929 4.350 -0.014 0.000 0.280 3 T C -0.221 174.525 174.700 0.077 0.000 0.990 3 T CA -0.338 61.794 62.100 0.054 0.000 0.960 3 T CB 1.283 70.185 68.868 0.058 0.000 0.939 3 T HN 0.266 nan 8.240 nan 0.000 0.439 4 I N 2.322 122.943 120.570 0.084 0.000 2.406 4 I HA 0.534 4.696 4.170 -0.014 0.000 0.290 4 I C 0.899 177.081 176.117 0.108 0.000 0.999 4 I CA -0.880 60.496 61.300 0.128 0.000 1.124 4 I CB 1.787 39.888 38.000 0.167 0.000 1.289 4 I HN 0.688 nan 8.210 nan 0.000 0.441 5 G N 4.902 113.765 108.800 0.105 0.000 2.451 5 G HA2 0.591 4.542 3.960 -0.014 0.000 0.303 5 G HA3 0.591 4.542 3.960 -0.014 0.000 0.303 5 G C -0.861 174.033 174.900 -0.011 0.000 1.166 5 G CA -0.312 44.809 45.100 0.035 0.000 0.884 5 G HN 0.353 nan 8.290 nan 0.000 0.514 6 V N 1.950 121.829 119.914 -0.060 0.000 2.525 6 V HA 0.240 4.352 4.120 -0.014 0.000 0.299 6 V C -0.341 175.656 176.094 -0.161 0.000 1.034 6 V CA -0.809 61.412 62.300 -0.132 0.000 0.863 6 V CB 1.462 33.220 31.823 -0.108 0.000 0.999 6 V HN 0.705 nan 8.190 nan 0.000 0.423 7 L N 5.291 126.375 121.223 -0.232 0.000 2.410 7 L HA 0.770 5.101 4.340 -0.014 0.000 0.273 7 L C 0.598 177.316 176.870 -0.254 0.000 1.144 7 L CA 1.774 56.439 54.840 -0.292 0.000 0.863 7 L CB 0.086 41.910 42.059 -0.391 0.000 1.140 7 L HN 1.049 nan 8.230 nan 0.000 0.463 13 V N 0.497 120.475 119.914 0.106 0.000 2.427 13 V HA -0.196 3.916 4.120 -0.014 0.000 0.248 13 V C 2.620 178.776 176.094 0.103 0.000 1.051 13 V CA 2.415 64.787 62.300 0.119 0.000 1.048 13 V CB -0.582 31.264 31.823 0.038 0.000 0.666 13 V HN 0.806 nan 8.190 nan 0.000 0.456 14 R N 0.356 120.891 120.500 0.058 0.000 2.096 14 R HA -0.253 4.078 4.340 -0.014 0.000 0.240 14 R C 2.185 178.528 176.300 0.072 0.000 1.139 14 R CA 2.247 58.377 56.100 0.050 0.000 0.952 14 R CB -0.149 30.160 30.300 0.015 0.000 0.854 14 R HN 0.490 nan 8.270 nan 0.000 0.436 15 E N -0.666 119.557 120.200 0.039 0.000 2.152 15 E HA -0.130 4.211 4.350 -0.014 0.000 0.192 15 E C 1.957 178.585 176.600 0.047 0.000 0.983 15 E CA 1.066 57.483 56.400 0.029 0.000 0.818 15 E CB -0.150 29.513 29.700 -0.062 0.000 0.758 15 E HN 0.449 nan 8.360 nan 0.000 0.467 16 H N -0.177 118.934 119.070 0.069 0.000 2.357 16 H HA -0.039 4.506 4.556 -0.019 0.000 0.301 16 H C 1.974 177.337 175.328 0.059 0.000 1.082 16 H CA 1.027 57.106 56.048 0.052 0.000 1.342 16 H CB 0.022 29.780 29.762 -0.007 0.000 1.389 16 H HN 0.133 nan 8.280 nan 0.000 0.511 17 I N 0.412 121.094 120.570 0.186 0.000 2.179 17 I HA -0.280 3.881 4.170 -0.014 0.000 0.242 17 I C 2.507 178.684 176.117 0.100 0.000 1.088 17 I CA 1.411 62.783 61.300 0.119 0.000 1.357 17 I CB -1.087 36.968 38.000 0.092 0.000 1.051 17 I HN 0.289 nan 8.210 nan 0.000 0.409 18 H N 1.394 120.476 119.070 0.020 0.000 2.352 18 H HA -0.111 4.455 4.556 0.018 0.000 0.299 18 H C 2.175 177.445 175.328 -0.097 0.000 1.097 18 H CA 2.118 58.156 56.048 -0.017 0.000 1.311 18 H CB 0.065 29.831 29.762 0.006 0.000 1.377 18 H HN 0.276 nan 8.280 nan 0.000 0.504 19 A N 0.572 123.326 122.820 -0.109 0.000 1.877 19 A HA -0.102 4.210 4.320 -0.014 0.000 0.216 19 A C 2.602 180.056 177.584 -0.217 0.000 1.186 19 A CA 1.582 53.447 52.037 -0.287 0.000 0.620 19 A CB -0.863 18.197 19.000 0.099 0.000 0.822 19 A HN 0.508 nan 8.150 nan 0.000 0.443 20 I N -0.267 120.285 120.570 -0.030 0.000 2.118 20 I HA -0.321 3.841 4.170 -0.014 0.000 0.241 20 I C 2.547 178.625 176.117 -0.065 0.000 1.070 20 I CA 1.944 63.250 61.300 0.009 0.000 1.327 20 I CB -0.471 37.571 38.000 0.070 0.000 1.034 20 I HN 0.442 nan 8.210 nan 0.000 0.405 21 E N 0.697 120.836 120.200 -0.101 0.000 2.110 21 E HA -0.227 4.115 4.350 -0.014 0.000 0.193 21 E C 2.293 178.784 176.600 -0.183 0.000 0.988 21 E CA 1.225 57.557 56.400 -0.113 0.000 0.804 21 E CB -0.238 29.408 29.700 -0.091 0.000 0.745 21 E HN 0.543 nan 8.360 nan 0.000 0.458 22 A N 0.471 123.078 122.820 -0.356 0.000 2.024 22 A HA -0.179 4.132 4.320 -0.014 0.000 0.220 22 A C 2.070 179.535 177.584 -0.199 0.000 1.164 22 A CA 0.974 52.776 52.037 -0.390 0.000 0.643 22 A CB -0.452 18.020 19.000 -0.880 0.000 0.806 22 A HN 0.353 nan 8.150 nan 0.000 0.451 23 C N -1.048 118.165 119.300 -0.145 0.000 2.673 23 C HA 0.477 4.928 4.460 -0.014 0.000 0.274 23 C C 1.852 176.823 174.990 -0.031 0.000 1.276 23 C CA 0.085 59.075 59.018 -0.048 0.000 1.701 23 C CB -1.246 26.491 27.740 -0.006 0.000 1.836 23 C HN 1.061 nan 8.230 nan 0.000 0.596 24 G N 0.702 109.476 108.800 -0.044 0.000 2.136 24 G HA2 0.011 3.963 3.960 -0.014 0.000 0.242 24 G HA3 0.011 3.963 3.960 -0.014 0.000 0.242 24 G C -0.002 174.887 174.900 -0.018 0.000 0.989 24 G CA 0.314 45.399 45.100 -0.026 0.000 0.682 24 G HN 0.906 nan 8.290 nan 0.000 0.522 25 A N -0.717 122.093 122.820 -0.017 0.000 2.322 25 A HA 1.043 5.354 4.320 -0.014 0.000 0.327 25 A C 0.451 178.037 177.584 0.003 0.000 1.134 25 A CA 0.414 52.450 52.037 -0.002 0.000 0.831 25 A CB 1.401 20.406 19.000 0.008 0.000 1.288 25 A HN 2.013 nan 8.150 nan 0.000 0.472 26 A N -0.156 122.673 122.820 0.015 0.000 2.310 26 A HA 0.672 4.983 4.320 -0.014 0.000 0.299 26 A C 0.463 178.067 177.584 0.034 0.000 1.147 26 A CA 0.140 52.189 52.037 0.021 0.000 0.818 26 A CB 0.377 19.390 19.000 0.023 0.000 1.096 26 A HN 1.731 nan 8.150 nan 0.000 0.495 27 G N 0.014 108.835 108.800 0.035 0.000 2.416 27 G HA2 0.562 4.513 3.960 -0.014 0.000 0.329 27 G HA3 0.562 4.513 3.960 -0.014 0.000 0.329 27 G C -1.303 173.620 174.900 0.038 0.000 1.173 27 G CA -0.323 44.805 45.100 0.046 0.000 0.929 27 G HN 0.886 nan 8.290 nan 0.000 0.475 28 L N 2.600 123.846 121.223 0.037 0.000 2.385 28 L HA 0.597 4.929 4.340 -0.014 0.000 0.273 28 L C -0.452 176.425 176.870 0.011 0.000 0.990 28 L CA -0.736 54.120 54.840 0.026 0.000 0.821 28 L CB 2.342 44.420 42.059 0.031 0.000 1.279 28 L HN 0.309 nan 8.230 nan 0.000 0.412 29 V N 5.965 125.881 119.914 0.003 0.000 2.439 29 V HA 0.203 4.314 4.120 -0.014 0.000 0.271 29 V C 0.010 176.089 176.094 -0.025 0.000 1.040 29 V CA -0.385 61.905 62.300 -0.017 0.000 1.002 29 V CB 1.121 32.936 31.823 -0.013 0.000 1.000 29 V HN 0.522 nan 8.190 nan 0.000 0.477 30 V N 7.145 127.031 119.914 -0.046 0.000 2.339 30 V HA 0.234 4.345 4.120 -0.014 0.000 0.261 30 V C 0.938 177.009 176.094 -0.038 0.000 1.058 30 V CA -0.154 62.129 62.300 -0.029 0.000 0.897 30 V CB 0.646 32.447 31.823 -0.037 0.000 1.052 30 V HN 0.887 nan 8.190 nan 0.000 0.480 31 K N 3.665 124.054 120.400 -0.017 0.000 2.348 31 K HA 0.319 4.631 4.320 -0.014 0.000 0.194 31 K C 0.520 177.047 176.600 -0.122 0.000 1.052 31 K CA 0.202 56.444 56.287 -0.075 0.000 1.004 31 K CB 0.620 33.061 32.500 -0.099 0.000 0.873 31 K HN 0.471 nan 8.250 nan 0.000 0.523 32 R N 0.407 120.878 120.500 -0.048 0.000 2.686 32 R HA 0.184 4.515 4.340 -0.014 0.000 0.283 32 R C -2.317 173.825 176.300 -0.264 0.000 0.978 32 R CA -2.011 53.934 56.100 -0.259 0.000 0.897 32 R CB 1.520 31.705 30.300 -0.192 0.000 1.192 32 R HN -0.210 nan 8.270 nan 0.000 0.457 33 P HA -0.198 nan 4.420 nan 0.000 0.220 33 P C 0.237 177.421 177.300 -0.193 0.000 1.148 33 P CA 1.320 64.041 63.100 -0.631 0.000 0.803 33 P CB 0.243 31.480 31.700 -0.772 0.000 0.782 34 E N 0.570 120.685 120.200 -0.142 0.000 2.160 34 E HA -0.229 4.113 4.350 -0.014 0.000 0.195 34 E C 1.994 178.590 176.600 -0.006 0.000 0.991 34 E CA 0.893 57.264 56.400 -0.049 0.000 0.810 34 E CB -0.964 28.716 29.700 -0.034 0.000 0.742 34 E HN 0.376 nan 8.360 nan 0.000 0.466 35 Q N 0.489 120.285 119.800 -0.007 0.000 2.364 35 Q HA -0.035 4.296 4.340 -0.014 0.000 0.207 35 Q C 2.119 178.154 176.000 0.058 0.000 0.970 35 Q CA 0.608 56.427 55.803 0.026 0.000 0.888 35 Q CB -0.089 28.662 28.738 0.021 0.000 0.951 35 Q HN 0.388 nan 8.270 nan 0.000 0.469 36 L N 0.216 121.477 121.223 0.064 0.000 2.191 36 L HA -0.200 4.131 4.340 -0.014 0.000 0.212 36 L C 1.319 178.342 176.870 0.256 0.000 1.103 36 L CA 1.028 55.939 54.840 0.117 0.000 0.769 36 L CB -0.353 41.753 42.059 0.078 0.000 0.908 36 L HN 0.289 nan 8.230 nan 0.000 0.438 37 N N -0.248 118.547 118.700 0.158 0.000 2.512 37 N HA -0.128 4.603 4.740 -0.014 0.000 0.183 37 N C 1.152 176.731 175.510 0.116 0.000 1.073 37 N CA 0.499 53.630 53.050 0.135 0.000 0.911 37 N CB 0.116 38.653 38.487 0.084 0.000 0.964 37 N HN 0.413 nan 8.380 nan 0.000 0.447 38 E N 0.292 120.558 120.200 0.110 0.000 2.479 38 E HA 0.037 4.378 4.350 -0.014 0.000 0.193 38 E C -0.129 176.533 176.600 0.104 0.000 1.049 38 E CA -0.028 56.424 56.400 0.086 0.000 0.870 38 E CB 0.599 30.336 29.700 0.061 0.000 0.944 38 E HN 0.182 nan 8.360 nan 0.000 0.492 39 V N -2.407 117.602 119.914 0.159 0.000 2.914 39 V HA 0.322 4.433 4.120 -0.014 0.000 0.314 39 V C -0.061 176.157 176.094 0.207 0.000 1.084 39 V CA -0.862 61.544 62.300 0.177 0.000 0.963 39 V CB 2.250 34.184 31.823 0.186 0.000 1.025 39 V HN -0.200 nan 8.190 nan 0.000 0.432 40 D N 1.968 122.460 120.400 0.152 0.000 2.346 40 D HA 0.336 4.967 4.640 -0.014 0.000 0.206 40 D C 0.720 176.997 176.300 -0.037 0.000 1.001 40 D CA 1.575 55.632 54.000 0.094 0.000 0.871 40 D CB 1.209 42.087 40.800 0.131 0.000 0.943 40 D HN 1.003 nan 8.370 nan 0.000 0.518 41 G N 0.147 109.045 108.800 0.164 0.000 2.660 41 G HA2 0.504 4.455 3.960 -0.014 0.000 0.290 41 G HA3 0.504 4.455 3.960 -0.014 0.000 0.290 41 G C -2.212 172.965 174.900 0.462 0.000 1.432 41 G CA -0.540 44.731 45.100 0.286 0.000 0.807 41 G HN 0.028 nan 8.290 nan 0.000 0.485 42 L N 0.164 121.693 121.223 0.509 0.000 2.436 42 L HA 0.727 5.058 4.340 -0.014 0.000 0.268 42 L C -0.895 176.038 176.870 0.105 0.000 0.974 42 L CA -0.750 54.195 54.840 0.175 0.000 0.826 42 L CB 1.821 43.783 42.059 -0.162 0.000 1.291 42 L HN 0.498 nan 8.230 nan 0.000 0.406 43 I N 5.454 125.989 120.570 -0.058 0.000 2.336 43 I HA 0.305 4.466 4.170 -0.014 0.000 0.292 43 I C -0.916 174.991 176.117 -0.350 0.000 0.991 43 I CA -0.617 60.500 61.300 -0.305 0.000 1.227 43 I CB 1.407 39.162 38.000 -0.408 0.000 1.366 43 I HN 0.425 nan 8.210 nan 0.000 0.466 44 L N 9.408 130.404 121.223 -0.378 0.000 2.297 44 L HA 0.438 4.769 4.340 -0.014 0.000 0.277 44 L C -2.179 174.455 176.870 -0.393 0.000 1.040 44 L CA -1.297 53.343 54.840 -0.332 0.000 0.867 44 L CB 0.456 42.370 42.059 -0.243 0.000 1.244 44 L HN 0.348 nan 8.230 nan 0.000 0.433 45 P HA 0.334 nan 4.420 nan 0.000 0.297 45 P C 0.108 177.279 177.300 -0.216 0.000 1.307 45 P CA -0.430 62.458 63.100 -0.353 0.000 0.773 45 P CB 1.107 32.610 31.700 -0.329 0.000 1.265 46 G N -2.020 106.696 108.800 -0.141 0.000 2.504 46 G HA2 0.562 4.513 3.960 -0.014 0.000 0.257 46 G HA3 0.562 4.513 3.960 -0.014 0.000 0.257 46 G C 0.037 174.908 174.900 -0.048 0.000 1.451 46 G CA -0.250 44.793 45.100 -0.095 0.000 1.059 46 G HN 0.858 nan 8.290 nan 0.000 0.550 47 G N -1.785 107.007 108.800 -0.013 0.000 2.355 47 G HA2 0.426 4.378 3.960 -0.014 0.000 0.619 47 G HA3 0.426 4.378 3.960 -0.014 0.000 0.619 47 G C -0.954 173.942 174.900 -0.006 0.000 1.337 47 G CA -0.090 45.007 45.100 -0.006 0.000 0.993 47 G HN 1.054 nan 8.290 nan 0.000 0.599 48 E N 0.267 120.466 120.200 -0.002 0.000 2.259 48 E HA 0.471 4.813 4.350 -0.014 0.000 0.281 48 E C 1.484 178.079 176.600 -0.008 0.000 1.037 48 E CA 0.153 56.553 56.400 0.001 0.000 0.854 48 E CB 1.432 31.135 29.700 0.006 0.000 1.051 48 E HN 1.501 nan 8.360 nan 0.000 0.409 49 S N 2.269 117.965 115.700 -0.005 0.000 2.448 49 S HA -0.383 4.078 4.470 -0.014 0.000 0.250 49 S C 1.587 176.180 174.600 -0.012 0.000 1.088 49 S CA 2.079 60.273 58.200 -0.010 0.000 1.058 49 S CB -1.073 62.126 63.200 -0.002 0.000 0.873 49 S HN 0.599 nan 8.310 nan 0.000 0.473 50 T N 1.967 116.518 114.554 -0.006 0.000 2.614 50 T HA -0.075 4.266 4.350 -0.014 0.000 0.263 50 T C 2.052 176.749 174.700 -0.005 0.000 1.055 50 T CA 2.153 64.251 62.100 -0.004 0.000 1.162 50 T CB -1.047 67.822 68.868 0.001 0.000 0.863 50 T HN 0.722 nan 8.240 nan 0.000 0.414 51 T N 1.795 116.345 114.554 -0.007 0.000 2.746 51 T HA -0.074 4.267 4.350 -0.014 0.000 0.267 51 T C 1.963 176.652 174.700 -0.018 0.000 1.039 51 T CA 1.321 63.417 62.100 -0.006 0.000 1.142 51 T CB -0.307 68.555 68.868 -0.010 0.000 0.866 51 T HN 0.153 nan 8.240 nan 0.000 0.444 52 M N 1.150 120.726 119.600 -0.039 0.000 2.156 52 M HA 0.136 4.607 4.480 -0.014 0.000 0.264 52 M C 2.215 178.481 176.300 -0.056 0.000 1.067 52 M CA 1.384 56.641 55.300 -0.072 0.000 1.131 52 M CB -0.310 32.235 32.600 -0.093 0.000 1.368 52 M HN 0.015 nan 8.290 nan 0.000 0.416 53 R N -0.440 120.038 120.500 -0.036 0.000 2.081 53 R HA -0.162 4.169 4.340 -0.014 0.000 0.235 53 R C 2.465 178.768 176.300 0.006 0.000 1.131 53 R CA 1.840 57.925 56.100 -0.025 0.000 0.960 53 R CB -0.369 29.916 30.300 -0.025 0.000 0.856 53 R HN 0.441 nan 8.270 nan 0.000 0.436 54 R N 0.290 120.799 120.500 0.015 0.000 2.091 54 R HA -0.176 4.156 4.340 -0.014 0.000 0.238 54 R C 2.210 178.567 176.300 0.095 0.000 1.136 54 R CA 1.723 57.847 56.100 0.041 0.000 0.959 54 R CB -0.422 29.899 30.300 0.035 0.000 0.856 54 R HN 0.293 nan 8.270 nan 0.000 0.437 55 L N 1.200 122.478 121.223 0.091 0.000 1.970 55 L HA -0.157 4.174 4.340 -0.014 0.000 0.212 55 L C 2.164 179.198 176.870 0.273 0.000 1.071 55 L CA 1.779 56.722 54.840 0.172 0.000 0.751 55 L CB -0.458 41.598 42.059 -0.005 0.000 0.889 55 L HN 0.254 nan 8.230 nan 0.000 0.432 56 I N -0.365 120.277 120.570 0.121 0.000 2.163 56 I HA -0.296 3.866 4.170 -0.014 0.000 0.243 56 I C 1.977 178.223 176.117 0.214 0.000 1.085 56 I CA 1.658 63.064 61.300 0.177 0.000 1.347 56 I CB -0.576 37.432 38.000 0.013 0.000 1.044 56 I HN 0.330 nan 8.210 nan 0.000 0.408 57 D N 0.084 120.553 120.400 0.116 0.000 2.183 57 D HA -0.119 4.512 4.640 -0.014 0.000 0.203 57 D C 2.254 178.592 176.300 0.063 0.000 0.969 57 D CA 1.848 55.889 54.000 0.068 0.000 0.842 57 D CB -0.188 40.628 40.800 0.026 0.000 0.957 57 D HN 0.401 nan 8.370 nan 0.000 0.484 58 T N -2.592 112.010 114.554 0.081 0.000 3.009 58 T HA -0.083 4.258 4.350 -0.014 0.000 0.258 58 T C 1.684 176.332 174.700 -0.087 0.000 1.063 58 T CA 0.509 62.596 62.100 -0.020 0.000 1.139 58 T CB -0.445 68.388 68.868 -0.058 0.000 0.890 58 T HN 0.081 nan 8.240 nan 0.000 0.471 59 Y N 1.417 121.760 120.300 0.073 0.000 2.457 59 Y HA 0.429 4.971 4.550 -0.012 0.000 0.263 59 Y C 0.810 176.661 175.900 -0.082 0.000 1.164 59 Y CA -0.580 57.523 58.100 0.005 0.000 1.274 59 Y CB -0.015 38.478 38.460 0.054 0.000 1.097 59 Y HN 0.244 nan 8.280 nan 0.000 0.523 60 Q N -0.953 118.920 119.800 0.122 0.000 2.459 60 Q HA -0.258 4.073 4.340 -0.014 0.000 0.314 60 Q C 0.238 176.254 176.000 0.027 0.000 1.432 60 Q CA 0.153 55.988 55.803 0.053 0.000 0.823 60 Q CB -1.724 27.011 28.738 -0.005 0.000 1.124 60 Q HN 0.525 nan 8.270 nan 0.000 0.392 61 F N -0.735 119.239 119.950 0.040 0.000 2.615 61 F HA -0.016 4.502 4.527 -0.015 0.000 0.297 61 F C 2.038 177.837 175.800 -0.002 0.000 1.124 61 F CA 0.603 58.609 58.000 0.010 0.000 1.451 61 F CB 0.178 39.167 39.000 -0.018 0.000 1.103 61 F HN 0.362 nan 8.300 nan 0.000 0.569 62 M N -0.355 119.346 119.600 0.169 0.000 2.067 62 M HA -0.175 4.296 4.480 -0.014 0.000 0.260 62 M C 2.162 178.512 176.300 0.084 0.000 1.069 62 M CA 1.544 56.906 55.300 0.104 0.000 1.117 62 M CB -1.106 31.529 32.600 0.058 0.000 1.334 62 M HN 0.048 nan 8.290 nan 0.000 0.407 63 E N -0.256 119.980 120.200 0.061 0.000 2.077 63 E HA -0.131 4.210 4.350 -0.014 0.000 0.193 63 E C -0.346 176.295 176.600 0.068 0.000 0.989 63 E CA 1.328 57.760 56.400 0.054 0.000 0.800 63 E CB -1.743 27.977 29.700 0.033 0.000 0.746 63 E HN 0.356 nan 8.360 nan 0.000 0.452 64 P HA -0.106 nan 4.420 nan 0.000 0.218 64 P C 1.632 179.018 177.300 0.144 0.000 1.148 64 P CA 0.961 64.105 63.100 0.073 0.000 0.822 64 P CB -0.072 31.622 31.700 -0.010 0.000 0.784 65 L N -1.171 120.143 121.223 0.151 0.000 2.093 65 L HA -0.123 4.208 4.340 -0.014 0.000 0.208 65 L C 2.602 179.591 176.870 0.198 0.000 1.085 65 L CA 1.437 56.371 54.840 0.155 0.000 0.755 65 L CB -0.531 41.594 42.059 0.109 0.000 0.904 65 L HN -0.099 nan 8.230 nan 0.000 0.435 66 R N 0.002 120.591 120.500 0.147 0.000 2.096 66 R HA -0.158 4.174 4.340 -0.014 0.000 0.235 66 R C 2.115 178.505 176.300 0.150 0.000 1.127 66 R CA 1.340 57.521 56.100 0.135 0.000 0.968 66 R CB -0.249 30.104 30.300 0.090 0.000 0.861 66 R HN 0.472 nan 8.270 nan 0.000 0.440 67 E N -0.026 120.261 120.200 0.146 0.000 2.106 67 E HA -0.182 4.160 4.350 -0.014 0.000 0.192 67 E C 1.665 178.363 176.600 0.163 0.000 0.984 67 E CA 0.890 57.367 56.400 0.128 0.000 0.806 67 E CB -0.152 29.611 29.700 0.105 0.000 0.750 67 E HN 0.225 nan 8.360 nan 0.000 0.458 68 F N 1.723 121.706 119.950 0.055 0.000 2.102 68 F HA -0.204 4.312 4.527 -0.019 0.000 0.298 68 F C 2.274 178.094 175.800 0.034 0.000 1.105 68 F CA 1.536 59.562 58.000 0.043 0.000 1.239 68 F CB -0.221 38.815 39.000 0.060 0.000 0.991 68 F HN -0.052 nan 8.300 nan 0.000 0.474 69 A N 0.239 123.227 122.820 0.280 0.000 1.933 69 A HA -0.054 4.258 4.320 -0.014 0.000 0.218 69 A C 2.350 179.982 177.584 0.080 0.000 1.175 69 A CA 1.580 53.742 52.037 0.208 0.000 0.628 69 A CB -1.528 17.692 19.000 0.365 0.000 0.814 69 A HN 0.488 nan 8.150 nan 0.000 0.444 70 A N -0.565 122.306 122.820 0.086 0.000 2.019 70 A HA -0.187 4.124 4.320 -0.014 0.000 0.219 70 A C 1.981 179.568 177.584 0.005 0.000 1.164 70 A CA 1.520 53.589 52.037 0.053 0.000 0.644 70 A CB -0.495 18.541 19.000 0.061 0.000 0.805 70 A HN 0.677 nan 8.150 nan 0.000 0.449 71 Q N -1.664 118.111 119.800 -0.041 0.000 2.488 71 Q HA 0.211 4.543 4.340 -0.014 0.000 0.211 71 Q C 1.224 177.186 176.000 -0.063 0.000 0.967 71 Q CA 0.476 56.244 55.803 -0.059 0.000 0.926 71 Q CB -0.025 28.651 28.738 -0.104 0.000 0.992 71 Q HN 0.886 nan 8.270 nan 0.000 0.506 72 G N 1.171 109.888 108.800 -0.138 0.000 2.175 72 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.244 72 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.244 72 G C -0.154 174.437 174.900 -0.515 0.000 0.982 72 G CA -0.315 44.688 45.100 -0.162 0.000 0.641 72 G HN 0.191 nan 8.290 nan 0.000 0.527 73 K N 1.499 121.427 120.400 -0.788 0.000 2.339 73 K HA 0.401 4.713 4.320 -0.014 0.000 0.286 73 K C -2.330 173.909 176.600 -0.602 0.000 1.050 73 K CA -1.632 53.925 56.287 -1.217 0.000 0.956 73 K CB 1.014 32.583 32.500 -1.552 0.000 0.990 73 K HN 0.091 nan 8.250 nan 0.000 0.475 74 P HA 0.053 nan 4.420 nan 0.000 0.269 74 P C -0.747 176.782 177.300 0.380 0.000 1.215 74 P CA 0.253 63.300 63.100 -0.087 0.000 0.780 74 P CB 0.618 32.217 31.700 -0.167 0.000 0.898 75 M N 1.869 121.751 119.600 0.470 0.000 2.378 75 M HA 0.438 4.910 4.480 -0.014 0.000 0.289 75 M C -1.299 175.126 176.300 0.209 0.000 1.136 75 M CA -0.527 55.030 55.300 0.428 0.000 0.917 75 M CB 2.400 35.269 32.600 0.447 0.000 1.669 75 M HN 0.174 nan 8.290 nan 0.000 0.461 76 F N 1.696 121.390 119.950 -0.426 0.000 2.499 76 F HA 0.770 5.284 4.527 -0.021 0.000 0.333 76 F C -0.492 175.065 175.800 -0.406 0.000 1.138 76 F CA -1.404 56.201 58.000 -0.660 0.000 0.945 76 F CB 1.412 39.486 39.000 -1.544 0.000 1.181 76 F HN 0.576 nan 8.300 nan 0.000 0.435 77 G N 3.504 112.289 108.800 -0.024 0.000 2.335 77 G HA2 0.482 4.433 3.960 -0.014 0.000 0.314 77 G HA3 0.482 4.433 3.960 -0.014 0.000 0.314 77 G C -0.920 173.770 174.900 -0.350 0.000 1.129 77 G CA -0.430 44.542 45.100 -0.213 0.000 0.912 77 G HN 0.729 nan 8.290 nan 0.000 0.443 78 T N 1.100 115.329 114.554 -0.542 0.000 2.887 78 T HA 0.464 4.805 4.350 -0.014 0.000 0.288 78 T C 0.800 175.249 174.700 -0.418 0.000 1.021 78 T CA 0.444 62.198 62.100 -0.578 0.000 1.000 78 T CB 0.815 69.202 68.868 -0.801 0.000 1.034 78 T HN 1.467 nan 8.240 nan 0.000 0.467 79 C N 3.131 122.181 119.300 -0.416 0.000 0.168 79 C HA -0.330 4.121 4.460 -0.014 0.000 0.017 79 C C 2.594 177.460 174.990 -0.208 0.000 0.171 79 C CA 1.854 60.658 59.018 -0.357 0.000 0.499 79 C CB -1.561 25.842 27.740 -0.563 0.000 3.212 79 C HN 1.365 nan 8.230 nan 0.000 1.118 80 A N 0.823 123.550 122.820 -0.155 0.000 2.125 80 A HA 0.205 4.517 4.320 -0.014 0.000 0.219 80 A C 2.254 179.774 177.584 -0.107 0.000 1.156 80 A CA 2.603 54.584 52.037 -0.093 0.000 0.671 80 A CB -1.202 17.765 19.000 -0.054 0.000 0.794 80 A HN 2.134 nan 8.150 nan 0.000 0.459 81 G N -0.600 108.100 108.800 -0.166 0.000 2.598 81 G HA2 0.002 3.953 3.960 -0.014 0.000 0.215 81 G HA3 0.002 3.953 3.960 -0.014 0.000 0.215 81 G C 1.294 176.108 174.900 -0.144 0.000 1.131 81 G CA 0.847 45.843 45.100 -0.174 0.000 0.785 81 G HN 0.452 nan 8.290 nan 0.000 0.539 82 L N 0.817 121.956 121.223 -0.139 0.000 2.083 82 L HA 0.050 4.381 4.340 -0.014 0.000 0.209 82 L C 2.587 179.421 176.870 -0.061 0.000 1.083 82 L CA 1.345 56.127 54.840 -0.097 0.000 0.752 82 L CB -0.364 41.641 42.059 -0.089 0.000 0.899 82 L HN 0.260 nan 8.230 nan 0.000 0.433 83 I N -0.819 119.726 120.570 -0.041 0.000 2.208 83 I HA -0.341 3.820 4.170 -0.014 0.000 0.245 83 I C 2.356 178.508 176.117 0.058 0.000 1.097 83 I CA 1.593 62.896 61.300 0.004 0.000 1.363 83 I CB -0.329 37.693 38.000 0.037 0.000 1.051 83 I HN 0.237 nan 8.210 nan 0.000 0.413 84 I N -0.013 120.569 120.570 0.019 0.000 2.226 84 I HA -0.282 3.880 4.170 -0.014 0.000 0.245 84 I C 2.414 178.529 176.117 -0.003 0.000 1.100 84 I CA 1.165 62.472 61.300 0.012 0.000 1.374 84 I CB -0.265 37.697 38.000 -0.063 0.000 1.057 84 I HN 0.230 nan 8.210 nan 0.000 0.413 85 L N 0.119 121.314 121.223 -0.047 0.000 2.240 85 L HA 0.114 4.446 4.340 -0.014 0.000 0.211 85 L C 1.441 178.237 176.870 -0.123 0.000 1.106 85 L CA 1.172 55.961 54.840 -0.084 0.000 0.793 85 L CB -0.543 41.471 42.059 -0.075 0.000 0.927 85 L HN 0.202 nan 8.230 nan 0.000 0.446 86 A N -1.179 121.590 122.820 -0.086 0.000 3.944 86 A HA 0.638 4.949 4.320 -0.014 0.000 0.151 86 A C -0.381 177.132 177.584 -0.118 0.000 1.301 86 A CA -0.391 51.581 52.037 -0.109 0.000 1.020 86 A CB 0.493 19.435 19.000 -0.097 0.000 1.627 86 A HN 0.150 nan 8.150 nan 0.000 0.661 87 K N -0.507 119.786 120.400 -0.179 0.000 2.482 87 K HA 0.579 4.890 4.320 -0.014 0.000 0.257 87 K C -1.360 175.026 176.600 -0.358 0.000 0.969 87 K CA -0.462 55.643 56.287 -0.304 0.000 0.842 87 K CB 2.406 34.794 32.500 -0.186 0.000 1.359 87 K HN 0.648 nan 8.250 nan 0.000 0.441 88 E N 1.083 120.976 120.200 -0.512 0.000 2.299 88 E HA 0.341 4.683 4.350 -0.014 0.000 0.260 88 E C -0.022 176.465 176.600 -0.187 0.000 0.944 88 E CA -0.979 55.241 56.400 -0.300 0.000 0.815 88 E CB 1.620 31.151 29.700 -0.281 0.000 1.252 88 E HN 0.494 nan 8.360 nan 0.000 0.418 95 P HA 0.502 nan 4.420 nan 0.000 0.279 95 P C -1.229 175.715 177.300 -0.593 0.000 1.318 95 P CA 0.658 63.525 63.100 -0.387 0.000 0.819 95 P CB -0.282 31.303 31.700 -0.191 0.000 0.927 96 H N 0.364 119.419 119.070 -0.024 0.000 2.894 96 H HA 0.307 4.854 4.556 -0.015 0.000 0.367 96 H C 0.539 175.844 175.328 -0.038 0.000 1.144 96 H CA -0.813 55.212 56.048 -0.039 0.000 1.180 96 H CB 1.360 31.096 29.762 -0.043 0.000 1.758 96 H HN 0.038 nan 8.280 nan 0.000 0.541 97 L N 1.441 122.704 121.223 0.068 0.000 2.270 97 L HA 0.166 4.498 4.340 -0.014 0.000 0.210 97 L C 1.536 178.396 176.870 -0.017 0.000 1.104 97 L CA 0.826 55.673 54.840 0.012 0.000 0.804 97 L CB -0.144 41.904 42.059 -0.020 0.000 0.937 97 L HN 1.130 nan 8.230 nan 0.000 0.450 98 G N 0.409 109.192 108.800 -0.028 0.000 2.283 98 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.280 98 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.280 98 G C 0.797 175.609 174.900 -0.145 0.000 1.029 98 G CA 0.613 45.668 45.100 -0.075 0.000 0.840 98 G HN 0.341 nan 8.290 nan 0.000 0.505 99 L N -1.507 119.557 121.223 -0.265 0.000 2.127 99 L HA 0.296 4.628 4.340 -0.014 0.000 0.203 99 L C 1.610 178.082 176.870 -0.664 0.000 1.080 99 L CA 0.201 54.730 54.840 -0.518 0.000 0.768 99 L CB -0.117 41.440 42.059 -0.838 0.000 0.924 99 L HN 0.342 nan 8.230 nan 0.000 0.444 100 L N 0.981 121.872 121.223 -0.554 0.000 2.313 100 L HA 0.165 4.496 4.340 -0.014 0.000 0.282 100 L C 0.243 177.022 176.870 -0.153 0.000 1.092 100 L CA 0.130 54.788 54.840 -0.303 0.000 0.831 100 L CB 0.362 42.313 42.059 -0.179 0.000 1.159 100 L HN -0.024 nan 8.230 nan 0.000 0.442 101 N N 4.370 123.020 118.700 -0.082 0.000 3.303 101 N HA 0.239 4.970 4.740 -0.014 0.000 0.304 101 N C -1.019 174.466 175.510 -0.042 0.000 1.302 101 N CA -0.083 52.933 53.050 -0.056 0.000 1.213 101 N CB -0.282 38.191 38.487 -0.024 0.000 1.481 101 N HN 0.448 nan 8.380 nan 0.000 0.546 102 V N -1.717 118.162 119.914 -0.057 0.000 3.001 102 V HA 0.712 4.823 4.120 -0.014 0.000 0.314 102 V C -0.256 175.792 176.094 -0.077 0.000 1.099 102 V CA -0.926 61.342 62.300 -0.053 0.000 0.989 102 V CB 1.833 33.634 31.823 -0.037 0.000 1.040 102 V HN -0.160 nan 8.190 nan 0.000 0.434 103 V N 2.709 122.573 119.914 -0.083 0.000 2.459 103 V HA 0.714 4.825 4.120 -0.014 0.000 0.295 103 V C -0.199 175.828 176.094 -0.111 0.000 1.029 103 V CA -0.366 61.872 62.300 -0.104 0.000 0.874 103 V CB 1.552 33.316 31.823 -0.097 0.000 0.985 103 V HN 0.836 nan 8.190 nan 0.000 0.438 104 V N 4.411 124.259 119.914 -0.109 0.000 2.823 104 V HA 0.619 4.731 4.120 -0.014 0.000 0.312 104 V C -0.355 175.706 176.094 -0.056 0.000 1.072 104 V CA -0.721 61.532 62.300 -0.079 0.000 0.937 104 V CB 2.068 33.860 31.823 -0.052 0.000 1.013 104 V HN 1.050 nan 8.190 nan 0.000 0.430 105 E N 3.136 123.332 120.200 -0.007 0.000 2.299 105 E HA 0.654 4.995 4.350 -0.014 0.000 0.265 105 E C -0.885 175.771 176.600 0.095 0.000 0.911 105 E CA -1.149 55.276 56.400 0.041 0.000 0.789 105 E CB 2.145 31.884 29.700 0.065 0.000 1.246 105 E HN 0.489 nan 8.360 nan 0.000 0.427 106 R N 1.305 121.856 120.500 0.085 0.000 2.694 106 R HA 0.106 4.437 4.340 -0.014 0.000 0.268 106 R C 0.461 176.848 176.300 0.145 0.000 1.061 106 R CA -0.496 55.665 56.100 0.101 0.000 1.133 106 R CB 0.247 30.592 30.300 0.075 0.000 1.020 106 R HN 0.563 nan 8.270 nan 0.000 0.475 107 N N 0.796 119.596 118.700 0.167 0.000 2.412 107 N HA -0.089 4.643 4.740 -0.014 0.000 0.258 107 N C 0.267 175.891 175.510 0.191 0.000 1.236 107 N CA 0.445 53.632 53.050 0.229 0.000 0.882 107 N CB 0.731 39.354 38.487 0.228 0.000 1.066 107 N HN 0.626 nan 8.380 nan 0.000 0.465 108 S N 2.634 118.456 115.700 0.203 0.000 2.559 108 S HA 0.217 4.678 4.470 -0.014 0.000 0.226 108 S C 0.232 174.780 174.600 -0.087 0.000 1.000 108 S CA -0.530 57.679 58.200 0.015 0.000 0.948 108 S CB 0.007 63.148 63.200 -0.098 0.000 0.870 108 S HN 0.317 nan 8.310 nan 0.000 0.497 109 F N 2.644 122.620 119.950 0.043 0.000 2.370 109 F HA 0.664 5.183 4.527 -0.013 0.000 0.324 109 F C 1.493 177.318 175.800 0.042 0.000 1.116 109 F CA -0.315 57.707 58.000 0.037 0.000 1.123 109 F CB 0.193 39.220 39.000 0.045 0.000 1.238 109 F HN 0.192 nan 8.300 nan 0.000 0.536 110 G N 0.993 109.917 108.800 0.207 0.000 2.606 110 G HA2 0.187 4.138 3.960 -0.014 0.000 0.252 110 G HA3 0.187 4.138 3.960 -0.014 0.000 0.252 110 G C 0.946 175.925 174.900 0.133 0.000 1.206 110 G CA -0.662 44.514 45.100 0.128 0.000 0.861 110 G HN 0.741 nan 8.290 nan 0.000 0.561 111 R N -0.069 120.486 120.500 0.092 0.000 2.193 111 R HA -0.079 4.252 4.340 -0.014 0.000 0.229 111 R C 1.541 177.886 176.300 0.076 0.000 1.110 111 R CA 1.378 57.527 56.100 0.081 0.000 0.988 111 R CB -0.417 29.918 30.300 0.058 0.000 0.871 111 R HN 0.698 nan 8.270 nan 0.000 0.458 112 Q N 0.976 120.820 119.800 0.073 0.000 2.435 112 Q HA 0.014 4.345 4.340 -0.014 0.000 0.207 112 Q C 1.526 177.569 176.000 0.073 0.000 0.956 112 Q CA 1.336 57.177 55.803 0.063 0.000 0.917 112 Q CB 0.565 29.331 28.738 0.048 0.000 0.997 112 Q HN 0.430 nan 8.270 nan 0.000 0.497 113 V N -3.133 116.840 119.914 0.098 0.000 3.398 113 V HA 0.084 4.195 4.120 -0.014 0.000 0.298 113 V C 0.736 176.905 176.094 0.126 0.000 1.496 113 V CA 0.314 62.670 62.300 0.093 0.000 1.044 113 V CB 0.335 32.210 31.823 0.087 0.000 0.880 113 V HN 0.111 nan 8.190 nan 0.000 0.443 114 D N 0.684 121.176 120.400 0.154 0.000 2.349 114 D HA 0.106 4.738 4.640 -0.014 0.000 0.224 114 D C 0.535 176.948 176.300 0.187 0.000 1.029 114 D CA 0.455 54.562 54.000 0.178 0.000 0.879 114 D CB 0.142 41.046 40.800 0.173 0.000 0.906 114 D HN 0.474 nan 8.370 nan 0.000 0.528 115 S N -0.194 115.623 115.700 0.195 0.000 2.614 115 S HA 0.638 5.099 4.470 -0.014 0.000 0.288 115 S C -0.867 173.855 174.600 0.205 0.000 1.137 115 S CA -0.947 57.329 58.200 0.127 0.000 0.992 115 S CB 1.032 64.272 63.200 0.067 0.000 1.026 115 S HN 0.337 nan 8.310 nan 0.000 0.486 116 F N -0.232 119.763 119.950 0.075 0.000 2.779 116 F HA 0.719 5.238 4.527 -0.013 0.000 0.316 116 F C -1.115 174.751 175.800 0.110 0.000 1.164 116 F CA -1.142 56.883 58.000 0.042 0.000 0.924 116 F CB 0.878 39.861 39.000 -0.030 0.000 1.348 116 F HN 0.346 nan 8.300 nan 0.000 0.467 117 E N 0.785 121.129 120.200 0.240 0.000 2.227 117 E HA 0.786 5.127 4.350 -0.014 0.000 0.268 117 E C -1.337 175.409 176.600 0.244 0.000 0.907 117 E CA -1.517 54.978 56.400 0.158 0.000 0.786 117 E CB 2.328 32.054 29.700 0.044 0.000 1.191 117 E HN 0.927 nan 8.360 nan 0.000 0.411 118 A N 2.298 125.202 122.820 0.140 0.000 2.488 118 A HA 0.364 4.676 4.320 -0.014 0.000 0.298 118 A C -1.468 176.081 177.584 -0.059 0.000 1.044 118 A CA -0.914 51.099 52.037 -0.041 0.000 0.693 118 A CB 1.241 19.958 19.000 -0.472 0.000 1.272 118 A HN 0.513 nan 8.150 nan 0.000 0.402 119 D N 2.000 122.378 120.400 -0.037 0.000 2.317 119 D HA 0.467 5.099 4.640 -0.014 0.000 0.252 119 D C -0.333 175.987 176.300 0.034 0.000 1.174 119 D CA 0.662 54.656 54.000 -0.010 0.000 0.866 119 D CB 0.888 41.690 40.800 0.004 0.000 1.127 119 D HN 0.426 nan 8.370 nan 0.000 0.467 120 L N 1.660 122.914 121.223 0.051 0.000 2.334 120 L HA 0.366 4.697 4.340 -0.014 0.000 0.276 120 L C 0.610 177.545 176.870 0.109 0.000 1.014 120 L CA -0.759 54.136 54.840 0.091 0.000 0.815 120 L CB 1.780 43.867 42.059 0.046 0.000 1.268 120 L HN 0.099 nan 8.230 nan 0.000 0.428 121 T N 4.101 118.720 114.554 0.109 0.000 2.729 121 T HA 0.522 4.864 4.350 -0.014 0.000 0.296 121 T C -0.049 174.706 174.700 0.093 0.000 0.928 121 T CA -0.010 62.146 62.100 0.093 0.000 1.045 121 T CB 0.107 69.023 68.868 0.080 0.000 0.902 121 T HN 0.257 nan 8.240 nan 0.000 0.500 122 I N 3.542 124.160 120.570 0.081 0.000 2.418 122 I HA 0.317 4.478 4.170 -0.014 0.000 0.287 122 I C 0.447 176.593 176.117 0.048 0.000 1.008 122 I CA -1.063 60.276 61.300 0.065 0.000 1.104 122 I CB 1.705 39.725 38.000 0.034 0.000 1.264 122 I HN 0.347 nan 8.210 nan 0.000 0.438 123 K N 4.164 124.592 120.400 0.046 0.000 2.511 123 K HA 0.112 4.423 4.320 -0.014 0.000 0.280 123 K C 1.099 177.711 176.600 0.021 0.000 1.008 123 K CA 1.122 57.429 56.287 0.033 0.000 1.050 123 K CB 0.263 32.782 32.500 0.032 0.000 0.889 123 K HN 1.040 nan 8.250 nan 0.000 0.484 124 G N 2.192 111.004 108.800 0.020 0.000 2.195 124 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.246 124 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.246 124 G C -0.051 174.861 174.900 0.020 0.000 0.984 124 G CA -0.335 44.773 45.100 0.014 0.000 0.633 124 G HN 0.456 nan 8.290 nan 0.000 0.525 125 L N 0.647 121.887 121.223 0.030 0.000 2.346 125 L HA 0.485 4.817 4.340 -0.014 0.000 0.276 125 L C 0.735 177.635 176.870 0.050 0.000 1.006 125 L CA -1.117 53.750 54.840 0.045 0.000 0.817 125 L CB 1.529 43.625 42.059 0.061 0.000 1.272 125 L HN -0.095 nan 8.230 nan 0.000 0.421 126 D N 0.899 121.328 120.400 0.049 0.000 2.085 126 D HA -0.090 4.541 4.640 -0.014 0.000 0.199 126 D C 0.754 177.084 176.300 0.050 0.000 0.981 126 D CA 1.225 55.251 54.000 0.043 0.000 0.834 126 D CB 0.358 41.180 40.800 0.036 0.000 0.992 126 D HN 0.609 nan 8.370 nan 0.000 0.457 127 E N 1.410 121.645 120.200 0.058 0.000 2.283 127 E HA 0.293 4.634 4.350 -0.014 0.000 0.267 127 E C -2.574 174.075 176.600 0.083 0.000 1.045 127 E CA -1.858 54.576 56.400 0.058 0.000 0.884 127 E CB 0.961 30.689 29.700 0.046 0.000 1.106 127 E HN -0.150 nan 8.360 nan 0.000 0.408 128 P HA 0.061 nan 4.420 nan 0.000 0.268 128 P C -1.171 176.199 177.300 0.117 0.000 1.208 128 P CA 0.148 63.301 63.100 0.089 0.000 0.777 128 P CB 0.102 31.832 31.700 0.050 0.000 0.875 129 F N 1.182 121.110 119.950 -0.036 0.000 2.493 129 F HA 0.311 4.825 4.527 -0.023 0.000 0.329 129 F C -0.196 175.535 175.800 -0.115 0.000 1.126 129 F CA -0.397 57.566 58.000 -0.061 0.000 0.937 129 F CB 1.173 40.138 39.000 -0.058 0.000 1.146 129 F HN 0.059 nan 8.300 nan 0.000 0.442 130 T N 5.330 119.526 114.554 -0.597 0.000 2.743 130 T HA 0.349 4.690 4.350 -0.014 0.000 0.290 130 T C 0.497 174.922 174.700 -0.458 0.000 0.908 130 T CA -0.171 61.685 62.100 -0.407 0.000 1.092 130 T CB 0.126 68.793 68.868 -0.334 0.000 0.882 130 T HN 0.835 nan 8.240 nan 0.000 0.531 131 G N 2.173 110.828 108.800 -0.242 0.000 2.370 131 G HA2 0.467 4.418 3.960 -0.014 0.000 0.272 131 G HA3 0.467 4.418 3.960 -0.014 0.000 0.272 131 G C -0.382 174.397 174.900 -0.200 0.000 1.208 131 G CA -0.457 44.418 45.100 -0.375 0.000 0.856 131 G HN 0.620 nan 8.290 nan 0.000 0.500 132 V N 3.156 122.957 119.914 -0.189 0.000 2.333 132 V HA 0.345 4.457 4.120 -0.014 0.000 0.274 132 V C -0.782 175.199 176.094 -0.189 0.000 1.028 132 V CA -0.444 61.789 62.300 -0.111 0.000 0.851 132 V CB 0.292 32.085 31.823 -0.050 0.000 1.000 132 V HN 0.531 nan 8.190 nan 0.000 0.456 133 F N 5.784 125.561 119.950 -0.287 0.000 2.402 133 F HA 0.636 5.157 4.527 -0.011 0.000 0.355 133 F C 0.152 175.787 175.800 -0.275 0.000 1.123 133 F CA -0.578 57.203 58.000 -0.364 0.000 1.021 133 F CB 1.389 39.777 39.000 -1.019 0.000 1.160 133 F HN 0.266 nan 8.300 nan 0.000 0.451 134 I N 4.144 124.782 120.570 0.115 0.000 2.493 134 I HA 0.346 4.508 4.170 -0.014 0.000 0.279 134 I C -0.187 176.013 176.117 0.139 0.000 1.045 134 I CA -0.836 60.524 61.300 0.099 0.000 1.106 134 I CB 1.295 39.326 38.000 0.051 0.000 1.216 134 I HN 0.568 nan 8.210 nan 0.000 0.459 135 R N 2.705 123.283 120.500 0.130 0.000 3.416 135 R HA -0.190 4.141 4.340 -0.014 0.000 0.263 135 R C 0.271 176.661 176.300 0.150 0.000 1.053 135 R CA 0.451 56.637 56.100 0.143 0.000 0.705 135 R CB -1.333 29.038 30.300 0.119 0.000 1.124 135 R HN 0.717 nan 8.270 nan 0.000 0.444 136 A N 1.679 124.606 122.820 0.179 0.000 2.498 136 A HA 0.338 4.650 4.320 -0.014 0.000 0.239 136 A C -1.429 176.269 177.584 0.189 0.000 1.068 136 A CA -0.870 51.282 52.037 0.192 0.000 0.766 136 A CB 0.077 19.299 19.000 0.370 0.000 1.003 136 A HN 0.105 nan 8.150 nan 0.000 0.497 137 P HA 0.055 nan 4.420 nan 0.000 0.272 137 P C -0.698 176.749 177.300 0.244 0.000 1.230 137 P CA 0.197 63.391 63.100 0.157 0.000 0.788 137 P CB 0.387 32.132 31.700 0.076 0.000 0.949 138 H N 1.604 120.745 119.070 0.118 0.000 2.481 138 H HA 0.406 4.953 4.556 -0.015 0.000 0.333 138 H C -0.329 175.050 175.328 0.086 0.000 1.066 138 H CA -1.000 55.124 56.048 0.127 0.000 1.209 138 H CB 0.556 30.407 29.762 0.147 0.000 1.445 138 H HN 0.251 nan 8.280 nan 0.000 0.488 139 I N 7.211 127.804 120.570 0.039 0.000 2.363 139 I HA -0.097 4.064 4.170 -0.014 0.000 0.292 139 I C 1.117 177.000 176.117 -0.389 0.000 1.075 139 I CA 0.033 61.264 61.300 -0.114 0.000 1.333 139 I CB 0.981 38.992 38.000 0.019 0.000 1.415 139 I HN 0.646 nan 8.210 nan 0.000 0.502 140 L N 5.139 126.115 121.223 -0.411 0.000 2.131 140 L HA 0.130 4.461 4.340 -0.014 0.000 0.206 140 L C 0.899 177.667 176.870 -0.170 0.000 1.087 140 L CA 1.054 55.653 54.840 -0.402 0.000 0.767 140 L CB -0.001 41.906 42.059 -0.254 0.000 0.917 140 L HN 0.641 nan 8.230 nan 0.000 0.441 141 E N -1.063 119.070 120.200 -0.111 0.000 2.378 141 E HA 0.552 4.894 4.350 -0.014 0.000 0.283 141 E C -1.853 174.724 176.600 -0.038 0.000 0.979 141 E CA -0.503 55.866 56.400 -0.053 0.000 0.795 141 E CB 2.080 31.753 29.700 -0.046 0.000 1.221 141 E HN -0.005 nan 8.360 nan 0.000 0.428 142 A N 2.243 125.055 122.820 -0.014 0.000 2.355 142 A HA 0.785 5.097 4.320 -0.014 0.000 0.317 142 A C 0.121 177.704 177.584 -0.001 0.000 1.094 142 A CA -0.021 52.014 52.037 -0.005 0.000 0.764 142 A CB 1.510 20.517 19.000 0.011 0.000 1.230 142 A HN 0.592 nan 8.150 nan 0.000 0.448 143 G N -0.279 108.520 108.800 -0.001 0.000 2.684 143 G HA2 0.329 4.280 3.960 -0.014 0.000 0.255 143 G HA3 0.329 4.280 3.960 -0.014 0.000 0.255 143 G C 0.588 175.495 174.900 0.012 0.000 1.219 143 G CA 0.301 45.403 45.100 0.003 0.000 0.901 143 G HN 0.909 nan 8.290 nan 0.000 0.548 144 E N 0.012 120.219 120.200 0.013 0.000 2.268 144 E HA -0.160 4.182 4.350 -0.014 0.000 0.195 144 E C 1.758 178.371 176.600 0.022 0.000 0.995 144 E CA 1.197 57.606 56.400 0.016 0.000 0.836 144 E CB 0.018 29.726 29.700 0.014 0.000 0.763 144 E HN 0.579 nan 8.360 nan 0.000 0.491 145 N N 0.085 118.800 118.700 0.025 0.000 2.398 145 N HA -0.028 4.703 4.740 -0.014 0.000 0.188 145 N C -0.195 175.340 175.510 0.042 0.000 1.122 145 N CA 0.112 53.182 53.050 0.034 0.000 0.866 145 N CB 0.417 38.928 38.487 0.040 0.000 0.970 145 N HN -0.103 nan 8.380 nan 0.000 0.462 146 V N 1.236 121.173 119.914 0.037 0.000 2.370 146 V HA 0.166 4.277 4.120 -0.014 0.000 0.279 146 V C 0.249 176.368 176.094 0.040 0.000 1.029 146 V CA -0.952 61.374 62.300 0.043 0.000 0.870 146 V CB 1.387 33.231 31.823 0.035 0.000 0.984 146 V HN 0.214 nan 8.190 nan 0.000 0.451 147 E N 3.977 124.203 120.200 0.043 0.000 2.223 147 E HA 0.294 4.635 4.350 -0.014 0.000 0.282 147 E C -0.886 175.741 176.600 0.045 0.000 1.046 147 E CA -0.467 55.956 56.400 0.039 0.000 0.857 147 E CB 1.359 31.079 29.700 0.034 0.000 1.055 147 E HN 0.513 nan 8.360 nan 0.000 0.409 148 V N 7.420 127.362 119.914 0.048 0.000 2.427 148 V HA 0.015 4.127 4.120 -0.014 0.000 0.268 148 V C 1.206 177.337 176.094 0.063 0.000 1.046 148 V CA 0.102 62.438 62.300 0.061 0.000 0.970 148 V CB 0.844 32.705 31.823 0.064 0.000 1.001 148 V HN 0.811 nan 8.190 nan 0.000 0.476 149 L N 3.253 124.519 121.223 0.071 0.000 2.307 149 L HA 0.208 4.540 4.340 -0.014 0.000 0.211 149 L C 0.997 177.924 176.870 0.095 0.000 1.099 149 L CA 0.846 55.727 54.840 0.069 0.000 0.816 149 L CB 0.235 42.327 42.059 0.054 0.000 0.952 149 L HN 0.674 nan 8.230 nan 0.000 0.455 150 S N -0.794 114.985 115.700 0.131 0.000 2.542 150 S HA 0.425 4.887 4.470 -0.014 0.000 0.276 150 S C -1.391 173.321 174.600 0.187 0.000 1.148 150 S CA -0.690 57.606 58.200 0.160 0.000 0.886 150 S CB 1.608 64.927 63.200 0.200 0.000 1.109 150 S HN 0.132 nan 8.310 nan 0.000 0.458 151 E N 1.261 121.566 120.200 0.176 0.000 2.343 151 E HA 0.470 4.812 4.350 -0.014 0.000 0.270 151 E C -1.704 175.026 176.600 0.217 0.000 0.895 151 E CA -0.806 55.701 56.400 0.178 0.000 0.767 151 E CB 2.091 31.858 29.700 0.111 0.000 1.248 151 E HN 0.613 nan 8.360 nan 0.000 0.440 152 H N 1.495 120.618 119.070 0.088 0.000 2.877 152 H HA 0.220 4.768 4.556 -0.013 0.000 0.347 152 H C -0.646 174.667 175.328 -0.025 0.000 1.042 152 H CA -0.521 55.543 56.048 0.026 0.000 1.276 152 H CB 0.748 30.515 29.762 0.008 0.000 1.681 152 H HN 0.534 nan 8.280 nan 0.000 0.521 153 N N 3.581 121.946 118.700 -0.558 0.000 2.716 153 N HA -0.199 4.532 4.740 -0.014 0.000 0.250 153 N C 0.933 176.355 175.510 -0.146 0.000 1.033 153 N CA 2.141 54.971 53.050 -0.366 0.000 0.727 153 N CB -1.201 37.044 38.487 -0.403 0.000 0.950 153 N HN 1.305 nan 8.380 nan 0.000 0.541 154 G N -1.324 107.433 108.800 -0.073 0.000 2.179 154 G HA2 -0.348 3.603 3.960 -0.014 0.000 0.260 154 G HA3 -0.348 3.603 3.960 -0.014 0.000 0.260 154 G C 0.091 175.028 174.900 0.061 0.000 0.977 154 G CA 0.595 45.694 45.100 -0.001 0.000 0.641 154 G HN 0.678 nan 8.290 nan 0.000 0.533 155 R N -0.343 120.208 120.500 0.086 0.000 2.445 155 R HA 0.634 4.965 4.340 -0.014 0.000 0.308 155 R C 0.428 176.847 176.300 0.198 0.000 0.961 155 R CA -0.927 55.279 56.100 0.177 0.000 0.862 155 R CB 1.447 31.851 30.300 0.172 0.000 1.144 155 R HN 0.247 nan 8.270 nan 0.000 0.447 156 I N 3.492 124.181 120.570 0.197 0.000 2.533 156 I HA -0.064 4.097 4.170 -0.014 0.000 0.284 156 I C 1.364 177.629 176.117 0.246 0.000 1.109 156 I CA 0.150 61.560 61.300 0.185 0.000 1.412 156 I CB 0.918 38.996 38.000 0.129 0.000 1.396 156 I HN 0.572 nan 8.210 nan 0.000 0.543 157 V N 2.927 123.020 119.914 0.299 0.000 3.604 157 V HA 0.609 4.720 4.120 -0.014 0.000 0.277 157 V C 0.471 176.781 176.094 0.359 0.000 1.399 157 V CA 0.208 62.761 62.300 0.422 0.000 1.034 157 V CB 0.298 32.517 31.823 0.661 0.000 0.824 157 V HN 0.695 nan 8.190 nan 0.000 0.439 158 A N 0.035 123.013 122.820 0.264 0.000 2.488 158 A HA 0.980 5.292 4.320 -0.014 0.000 0.298 158 A C -0.610 177.040 177.584 0.110 0.000 1.044 158 A CA 0.126 52.265 52.037 0.170 0.000 0.693 158 A CB 1.641 20.779 19.000 0.232 0.000 1.272 158 A HN 1.656 nan 8.150 nan 0.000 0.402 159 A N 1.698 124.557 122.820 0.065 0.000 2.549 159 A HA 0.864 5.175 4.320 -0.014 0.000 0.297 159 A C -0.833 176.775 177.584 0.041 0.000 1.061 159 A CA -0.545 51.525 52.037 0.056 0.000 0.690 159 A CB 1.602 20.636 19.000 0.057 0.000 1.287 159 A HN 0.979 nan 8.150 nan 0.000 0.402 160 K N 0.849 121.277 120.400 0.046 0.000 2.464 160 K HA 0.626 4.938 4.320 -0.014 0.000 0.253 160 K C -1.455 175.193 176.600 0.079 0.000 0.933 160 K CA -0.363 55.956 56.287 0.052 0.000 0.801 160 K CB 1.847 34.360 32.500 0.021 0.000 1.271 160 K HN 0.766 nan 8.250 nan 0.000 0.430 161 Q N 3.238 123.114 119.800 0.126 0.000 2.483 161 Q HA 0.252 4.583 4.340 -0.014 0.000 0.245 161 Q C 0.147 176.240 176.000 0.154 0.000 0.902 161 Q CA 0.278 56.172 55.803 0.152 0.000 0.767 161 Q CB 1.211 30.065 28.738 0.194 0.000 1.341 161 Q HN 0.955 nan 8.270 nan 0.000 0.453 162 G N 3.680 112.514 108.800 0.057 0.000 2.672 162 G HA2 -0.490 3.461 3.960 -0.014 0.000 0.332 162 G HA3 -0.490 3.461 3.960 -0.014 0.000 0.332 162 G C 0.578 175.405 174.900 -0.120 0.000 1.213 162 G CA 1.031 46.116 45.100 -0.026 0.000 0.980 162 G HN 0.771 nan 8.290 nan 0.000 0.548 163 Q N 0.363 119.956 119.800 -0.345 0.000 2.451 163 Q HA 0.328 4.659 4.340 -0.014 0.000 0.206 163 Q C 0.266 175.998 176.000 -0.447 0.000 0.947 163 Q CA 0.383 55.906 55.803 -0.467 0.000 0.937 163 Q CB 0.107 28.451 28.738 -0.656 0.000 1.025 163 Q HN 0.448 nan 8.270 nan 0.000 0.511 164 F N 1.431 121.423 119.950 0.070 0.000 2.404 164 F HA 0.498 5.017 4.527 -0.013 0.000 0.339 164 F C -0.303 175.520 175.800 0.039 0.000 1.105 164 F CA -1.358 56.686 58.000 0.073 0.000 1.087 164 F CB 1.212 40.241 39.000 0.049 0.000 1.143 164 F HN -0.038 nan 8.300 nan 0.000 0.491 165 L N 2.095 123.432 121.223 0.189 0.000 2.381 165 L HA 0.945 5.276 4.340 -0.014 0.000 0.268 165 L C -0.465 176.468 176.870 0.105 0.000 0.997 165 L CA -0.248 54.591 54.840 -0.001 0.000 0.818 165 L CB 2.123 43.973 42.059 -0.348 0.000 1.310 165 L HN 0.666 nan 8.230 nan 0.000 0.416 166 G N 2.192 111.041 108.800 0.083 0.000 2.667 166 G HA2 0.666 4.618 3.960 -0.014 0.000 0.298 166 G HA3 0.666 4.618 3.960 -0.014 0.000 0.298 166 G C -1.520 173.415 174.900 0.058 0.000 1.377 166 G CA -0.191 44.979 45.100 0.117 0.000 0.964 166 G HN 1.071 nan 8.290 nan 0.000 0.493 167 C N 0.121 119.399 119.300 -0.037 0.000 3.086 167 C HA 0.811 5.262 4.460 -0.014 0.000 0.311 167 C C 1.234 176.012 174.990 -0.352 0.000 1.260 167 C CA 0.018 58.869 59.018 -0.278 0.000 1.426 167 C CB 1.409 28.742 27.740 -0.678 0.000 1.826 167 C HN 1.112 nan 8.230 nan 0.000 0.474 168 S N 0.625 116.190 115.700 -0.226 0.000 2.517 168 S HA 0.281 4.743 4.470 -0.014 0.000 0.214 168 S C 0.252 174.726 174.600 -0.210 0.000 0.991 168 S CA -0.139 58.013 58.200 -0.081 0.000 0.906 168 S CB -0.448 62.873 63.200 0.202 0.000 0.789 168 S HN 1.083 nan 8.310 nan 0.000 0.513 169 F N 0.612 120.308 119.950 -0.424 0.000 2.403 169 F HA 0.597 5.113 4.527 -0.019 0.000 0.326 169 F C 0.393 175.941 175.800 -0.421 0.000 1.099 169 F CA -1.473 56.096 58.000 -0.717 0.000 1.036 169 F CB 0.178 38.463 39.000 -1.192 0.000 1.336 169 F HN -0.055 nan 8.300 nan 0.000 0.497 170 H N 2.127 121.169 119.070 -0.047 0.000 2.787 170 H HA 0.190 4.736 4.556 -0.016 0.000 0.275 170 H C -1.819 173.595 175.328 0.143 0.000 1.183 170 H CA -1.409 54.617 56.048 -0.037 0.000 1.290 170 H CB 0.871 30.593 29.762 -0.067 0.000 1.438 170 H HN 0.431 nan 8.280 nan 0.000 0.487 171 P HA -0.115 nan 4.420 nan 0.000 0.233 171 P C 1.101 178.577 177.300 0.292 0.000 1.167 171 P CA 0.813 64.164 63.100 0.419 0.000 0.770 171 P CB 0.490 32.364 31.700 0.291 0.000 0.837 172 E N 0.298 120.536 120.200 0.063 0.000 2.474 172 E HA 0.009 4.350 4.350 -0.014 0.000 0.194 172 E C 1.382 177.979 176.600 -0.005 0.000 1.041 172 E CA 0.152 56.515 56.400 -0.061 0.000 0.874 172 E CB -0.693 28.622 29.700 -0.641 0.000 0.914 172 E HN 0.312 nan 8.360 nan 0.000 0.498 173 L N 1.522 122.755 121.223 0.017 0.000 2.688 173 L HA 0.218 4.550 4.340 -0.014 0.000 0.234 173 L C 0.606 177.456 176.870 -0.034 0.000 1.192 173 L CA 0.062 54.882 54.840 -0.034 0.000 0.984 173 L CB 0.230 42.233 42.059 -0.094 0.000 1.232 173 L HN 0.022 nan 8.230 nan 0.000 0.465 174 T N -2.204 112.344 114.554 -0.009 0.000 2.883 174 T HA 0.232 4.574 4.350 -0.014 0.000 0.296 174 T C 0.521 175.161 174.700 -0.100 0.000 1.117 174 T CA -0.497 61.555 62.100 -0.080 0.000 1.006 174 T CB 1.865 70.643 68.868 -0.151 0.000 1.191 174 T HN -0.010 nan 8.240 nan 0.000 0.508 175 E N 1.373 121.474 120.200 -0.165 0.000 2.489 175 E HA 0.089 4.431 4.350 -0.014 0.000 0.193 175 E C -0.217 176.043 176.600 -0.566 0.000 1.057 175 E CA 0.123 56.358 56.400 -0.275 0.000 0.866 175 E CB 0.142 29.779 29.700 -0.105 0.000 0.916 175 E HN 0.522 nan 8.360 nan 0.000 0.500 176 D N 0.352 120.522 120.400 -0.382 0.000 2.396 176 D HA 0.057 4.688 4.640 -0.014 0.000 0.225 176 D C -0.043 176.232 176.300 -0.042 0.000 1.121 176 D CA -0.402 53.468 54.000 -0.216 0.000 0.853 176 D CB 0.245 40.926 40.800 -0.197 0.000 1.043 176 D HN 0.074 nan 8.370 nan 0.000 0.500 177 H N 2.226 121.419 119.070 0.207 0.000 2.524 177 H HA 0.223 4.778 4.556 -0.001 0.000 0.280 177 H C 1.598 177.046 175.328 0.199 0.000 1.018 177 H CA -0.178 55.990 56.048 0.200 0.000 1.165 177 H CB 0.653 30.480 29.762 0.109 0.000 1.411 177 H HN 0.216 nan 8.280 nan 0.000 0.569 178 R N -0.009 120.681 120.500 0.317 0.000 2.120 178 R HA -0.091 4.240 4.340 -0.014 0.000 0.234 178 R C 1.652 177.988 176.300 0.061 0.000 1.123 178 R CA 1.095 57.307 56.100 0.187 0.000 0.975 178 R CB -0.002 30.421 30.300 0.205 0.000 0.866 178 R HN 0.202 nan 8.270 nan 0.000 0.446 179 V N 0.248 120.133 119.914 -0.049 0.000 2.379 179 V HA -0.201 3.911 4.120 -0.014 0.000 0.245 179 V C 2.088 178.230 176.094 0.079 0.000 1.044 179 V CA 2.054 64.282 62.300 -0.120 0.000 1.036 179 V CB -0.499 31.137 31.823 -0.311 0.000 0.664 179 V HN 0.371 nan 8.190 nan 0.000 0.453 180 T N -0.446 114.245 114.554 0.229 0.000 2.759 180 T HA -0.313 4.028 4.350 -0.014 0.000 0.269 180 T C 1.935 176.759 174.700 0.207 0.000 1.042 180 T CA 1.994 64.273 62.100 0.299 0.000 1.140 180 T CB -0.257 68.795 68.868 0.306 0.000 0.864 180 T HN 0.422 nan 8.240 nan 0.000 0.455 181 Q N 0.806 120.695 119.800 0.148 0.000 2.124 181 Q HA 0.033 4.364 4.340 -0.014 0.000 0.202 181 Q C 2.092 178.118 176.000 0.043 0.000 0.977 181 Q CA 1.312 57.169 55.803 0.090 0.000 0.850 181 Q CB -0.681 28.110 28.738 0.087 0.000 0.901 181 Q HN 0.528 nan 8.270 nan 0.000 0.429 182 L N -0.663 120.574 121.223 0.023 0.000 2.079 182 L HA -0.174 4.157 4.340 -0.014 0.000 0.210 182 L C 2.149 179.008 176.870 -0.018 0.000 1.081 182 L CA 1.256 56.084 54.840 -0.020 0.000 0.752 182 L CB -0.530 41.492 42.059 -0.061 0.000 0.896 182 L HN 0.282 nan 8.230 nan 0.000 0.433 183 F N 0.080 119.926 119.950 -0.173 0.000 2.128 183 F HA -0.141 4.375 4.527 -0.018 0.000 0.295 183 F C 2.288 178.052 175.800 -0.061 0.000 1.100 183 F CA 1.189 59.079 58.000 -0.182 0.000 1.260 183 F CB -0.391 38.474 39.000 -0.224 0.000 1.009 183 F HN -0.274 nan 8.300 nan 0.000 0.476 184 V N 0.571 120.431 119.914 -0.090 0.000 2.324 184 V HA -0.340 3.771 4.120 -0.014 0.000 0.250 184 V C 2.238 178.231 176.094 -0.168 0.000 1.060 184 V CA 2.395 64.606 62.300 -0.148 0.000 1.042 184 V CB -0.743 31.067 31.823 -0.023 0.000 0.650 184 V HN 0.357 nan 8.190 nan 0.000 0.450 185 E N -0.609 119.523 120.200 -0.114 0.000 2.153 185 E HA -0.206 4.135 4.350 -0.014 0.000 0.194 185 E C 2.221 178.747 176.600 -0.123 0.000 0.988 185 E CA 1.340 57.684 56.400 -0.093 0.000 0.811 185 E CB -0.215 29.453 29.700 -0.054 0.000 0.746 185 E HN 0.569 nan 8.360 nan 0.000 0.466 186 M N 0.163 119.654 119.600 -0.182 0.000 2.117 186 M HA -0.155 4.316 4.480 -0.014 0.000 0.262 186 M C 2.346 178.519 176.300 -0.211 0.000 1.065 186 M CA 1.080 56.266 55.300 -0.190 0.000 1.114 186 M CB -0.093 32.383 32.600 -0.208 0.000 1.361 186 M HN 0.013 nan 8.290 nan 0.000 0.408 187 V N 0.119 119.822 119.914 -0.351 0.000 2.358 187 V HA -0.231 3.880 4.120 -0.014 0.000 0.246 187 V C 2.265 178.342 176.094 -0.029 0.000 1.047 187 V CA 2.054 64.216 62.300 -0.230 0.000 1.035 187 V CB -0.725 30.890 31.823 -0.345 0.000 0.658 187 V HN 0.422 nan 8.190 nan 0.000 0.452 188 E N 0.875 121.026 120.200 -0.082 0.000 2.038 188 E HA -0.276 4.065 4.350 -0.014 0.000 0.195 188 E C 2.239 178.804 176.600 -0.058 0.000 1.000 188 E CA 2.077 58.442 56.400 -0.058 0.000 0.803 188 E CB -0.362 29.301 29.700 -0.062 0.000 0.750 188 E HN 0.674 nan 8.360 nan 0.000 0.448 189 E N -1.248 118.919 120.200 -0.055 0.000 2.085 189 E HA -0.263 4.079 4.350 -0.014 0.000 0.194 189 E C 2.128 178.698 176.600 -0.050 0.000 0.994 189 E CA 1.327 57.696 56.400 -0.052 0.000 0.801 189 E CB -0.423 29.249 29.700 -0.047 0.000 0.743 189 E HN 0.505 nan 8.360 nan 0.000 0.453 190 Y N 1.228 121.449 120.300 -0.131 0.000 2.145 190 Y HA -0.179 4.359 4.550 -0.020 0.000 0.286 190 Y C 2.094 177.927 175.900 -0.111 0.000 1.145 190 Y CA 1.686 59.707 58.100 -0.132 0.000 1.148 190 Y CB -0.110 38.250 38.460 -0.167 0.000 0.981 190 Y HN -0.155 nan 8.280 nan 0.000 0.507 191 K N 0.291 120.438 120.400 -0.421 0.000 2.097 191 K HA -0.226 4.086 4.320 -0.014 0.000 0.206 191 K C 2.502 178.899 176.600 -0.338 0.000 1.049 191 K CA 1.686 57.688 56.287 -0.474 0.000 0.933 191 K CB -0.548 31.856 32.500 -0.161 0.000 0.717 191 K HN 0.667 nan 8.250 nan 0.000 0.442 192 Q N 0.949 120.617 119.800 -0.219 0.000 2.046 192 Q HA -0.164 4.167 4.340 -0.014 0.000 0.200 192 Q C 2.234 178.131 176.000 -0.172 0.000 0.975 192 Q CA 2.552 58.261 55.803 -0.157 0.000 0.836 192 Q CB -1.053 27.622 28.738 -0.105 0.000 0.896 192 Q HN 0.513 nan 8.270 nan 0.000 0.428 193 K N 0.193 120.476 120.400 -0.196 0.000 2.283 193 K HA 0.567 4.878 4.320 -0.014 0.000 0.202 193 K C 1.640 178.117 176.600 -0.205 0.000 1.048 193 K CA 1.076 57.263 56.287 -0.166 0.000 0.948 193 K CB -0.943 31.481 32.500 -0.127 0.000 0.742 193 K HN 1.039 nan 8.250 nan 0.000 0.458 194 A N 0.000 122.618 122.820 -0.337 0.000 2.254 194 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 194 A CA 0.000 51.844 52.037 -0.321 0.000 0.836 194 A CB 0.000 18.665 19.000 -0.559 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486