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 3e7n_1_M DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 K N 1.876 122.277 120.400 0.002 0.000 2.355 3 K HA 0.489 4.809 4.320 0.000 0.000 0.270 3 K C 0.468 177.070 176.600 0.004 0.000 1.003 3 K CA 1.127 57.416 56.287 0.003 0.000 0.957 3 K CB 0.996 33.498 32.500 0.004 0.000 0.939 3 K HN 0.895 nan 8.250 nan 0.000 0.482 4 G N 0.224 109.026 108.800 0.004 0.000 2.447 4 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 4 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 4 G C 0.303 175.204 174.900 0.001 0.000 1.261 4 G CA -0.144 44.959 45.100 0.005 0.000 1.000 4 G HN 0.612 nan 8.290 nan 0.000 0.515 5 T N -3.202 111.351 114.554 -0.001 0.000 3.004 5 T HA 0.440 4.790 4.350 0.000 0.000 0.266 5 T C 0.669 175.363 174.700 -0.009 0.000 0.986 5 T CA 1.003 63.100 62.100 -0.006 0.000 0.902 5 T CB 0.523 69.386 68.868 -0.008 0.000 1.118 5 T HN 1.269 nan 8.240 nan 0.000 0.522 6 V N 3.434 123.344 119.914 -0.008 0.000 2.313 6 V HA 0.361 4.481 4.120 0.000 0.000 0.252 6 V C 1.145 177.235 176.094 -0.007 0.000 1.112 6 V CA -0.184 62.111 62.300 -0.010 0.000 0.984 6 V CB -0.030 31.788 31.823 -0.009 0.000 1.157 6 V HN 0.466 nan 8.190 nan 0.000 0.493 7 L N 2.130 123.348 121.223 -0.008 0.000 2.354 7 L HA 0.165 4.505 4.340 0.000 0.000 0.212 7 L C 1.509 178.376 176.870 -0.005 0.000 1.091 7 L CA 0.294 55.131 54.840 -0.006 0.000 0.828 7 L CB -0.037 42.019 42.059 -0.006 0.000 0.973 7 L HN 0.622 nan 8.230 nan 0.000 0.461 8 N N 0.703 119.400 118.700 -0.006 0.000 2.483 8 N HA -0.070 4.670 4.740 0.000 0.000 0.264 8 N C 1.152 176.660 175.510 -0.004 0.000 1.197 8 N CA 0.469 53.516 53.050 -0.005 0.000 0.927 8 N CB 1.407 39.890 38.487 -0.006 0.000 1.065 8 N HN 0.093 nan 8.380 nan 0.000 0.461 9 S N 3.382 119.080 115.700 -0.002 0.000 2.368 9 S HA -0.096 4.374 4.470 0.000 0.000 0.224 9 S C 1.263 175.862 174.600 -0.001 0.000 1.029 9 S CA 0.651 58.850 58.200 -0.002 0.000 0.988 9 S CB -0.033 63.166 63.200 -0.001 0.000 0.838 9 S HN 0.596 nan 8.310 nan 0.000 0.462 10 E N 1.606 121.805 120.200 -0.001 0.000 2.072 10 E HA 0.104 4.454 4.350 0.000 0.000 0.190 10 E C 2.137 178.735 176.600 -0.002 0.000 0.982 10 E CA 0.773 57.172 56.400 -0.001 0.000 0.803 10 E CB -0.503 29.197 29.700 0.000 0.000 0.755 10 E HN 0.601 nan 8.360 nan 0.000 0.453 11 I N 0.934 121.502 120.570 -0.004 0.000 2.179 11 I HA -0.264 3.906 4.170 0.000 0.000 0.242 11 I C 2.310 178.425 176.117 -0.005 0.000 1.088 11 I CA 0.947 62.244 61.300 -0.005 0.000 1.357 11 I CB -0.269 37.725 38.000 -0.009 0.000 1.051 11 I HN -0.028 nan 8.210 nan 0.000 0.409 12 S N 0.061 115.758 115.700 -0.004 0.000 2.370 12 S HA -0.222 4.248 4.470 0.000 0.000 0.226 12 S C 2.188 176.787 174.600 -0.001 0.000 1.033 12 S CA 1.854 60.053 58.200 -0.002 0.000 1.011 12 S CB -0.324 62.875 63.200 -0.002 0.000 0.852 12 S HN 0.466 nan 8.310 nan 0.000 0.457 13 S N 0.599 116.299 115.700 -0.001 0.000 2.348 13 S HA -0.095 4.375 4.470 0.000 0.000 0.221 13 S C 1.980 176.580 174.600 -0.000 0.000 1.033 13 S CA 1.449 59.649 58.200 -0.000 0.000 1.010 13 S CB -0.578 62.622 63.200 -0.000 0.000 0.891 13 S HN 0.319 nan 8.310 nan 0.000 0.442 14 V N 1.678 121.591 119.914 -0.001 0.000 2.358 14 V HA -0.076 4.044 4.120 0.000 0.000 0.246 14 V C 2.105 178.199 176.094 -0.001 0.000 1.047 14 V CA 2.003 64.303 62.300 -0.001 0.000 1.035 14 V CB -0.500 31.322 31.823 -0.002 0.000 0.658 14 V HN 0.629 nan 8.190 nan 0.000 0.452 15 I N 1.015 121.584 120.570 -0.001 0.000 2.264 15 I HA -0.205 3.965 4.170 0.000 0.000 0.248 15 I C 2.569 178.688 176.117 0.003 0.000 1.111 15 I CA 1.966 63.267 61.300 0.000 0.000 1.382 15 I CB -0.499 37.500 38.000 -0.001 0.000 1.060 15 I HN 0.568 nan 8.210 nan 0.000 0.418 16 S N 0.504 116.205 115.700 0.003 0.000 2.515 16 S HA -0.049 4.421 4.470 0.000 0.000 0.231 16 S C 1.832 176.435 174.600 0.005 0.000 0.987 16 S CA 0.393 58.595 58.200 0.004 0.000 0.936 16 S CB -0.242 62.960 63.200 0.003 0.000 0.766 16 S HN 0.430 nan 8.310 nan 0.000 0.528 17 R N 0.073 120.575 120.500 0.004 0.000 2.362 17 R HA 0.411 4.751 4.340 0.000 0.000 0.227 17 R C -0.162 176.142 176.300 0.006 0.000 0.905 17 R CA -0.203 55.899 56.100 0.004 0.000 1.067 17 R CB 0.016 30.317 30.300 0.002 0.000 1.078 17 R HN 0.378 nan 8.270 nan 0.000 0.516 18 L N 0.737 121.964 121.223 0.008 0.000 2.456 18 L HA 0.182 4.522 4.340 0.000 0.000 0.272 18 L C 0.894 177.777 176.870 0.021 0.000 1.189 18 L CA -0.142 54.705 54.840 0.011 0.000 0.846 18 L CB 0.713 42.780 42.059 0.013 0.000 1.111 18 L HN 0.118 nan 8.230 nan 0.000 0.475 19 G N 0.172 108.988 108.800 0.027 0.000 2.644 19 G HA2 0.231 4.191 3.960 0.000 0.000 0.307 19 G HA3 0.231 4.191 3.960 0.000 0.000 0.307 19 G C -1.083 173.870 174.900 0.088 0.000 1.250 19 G CA -0.577 44.554 45.100 0.052 0.000 0.996 19 G HN 0.699 nan 8.290 nan 0.000 0.489 20 H N -0.319 118.747 119.070 -0.007 0.000 3.125 20 H HA 0.070 4.626 4.556 -0.000 0.000 0.310 20 H C 1.553 176.875 175.328 -0.009 0.000 0.980 20 H CA 1.805 57.848 56.048 -0.007 0.000 1.422 20 H CB 0.455 30.214 29.762 -0.006 0.000 1.432 20 H HN 1.016 nan 8.280 nan 0.000 0.577 21 T N 0.766 115.176 114.554 -0.240 0.000 7.013 21 T HA -0.230 4.120 4.350 0.000 0.000 0.288 21 T C 0.060 174.693 174.700 -0.112 0.000 2.146 21 T CA 0.978 62.924 62.100 -0.258 0.000 3.498 21 T CB -1.628 67.027 68.868 -0.355 0.000 1.517 21 T HN 0.667 nan 8.240 nan 0.000 1.113 22 D N 2.850 123.216 120.400 -0.058 0.000 2.423 22 D HA 0.476 5.116 4.640 0.000 0.000 0.238 22 D C 0.978 177.257 176.300 -0.035 0.000 1.142 22 D CA 1.366 55.344 54.000 -0.038 0.000 0.884 22 D CB 1.396 42.187 40.800 -0.015 0.000 1.199 22 D HN 0.851 nan 8.370 nan 0.000 0.438 23 T N -1.015 113.515 114.554 -0.040 0.000 2.932 23 T HA 0.650 5.000 4.350 0.000 0.000 0.289 23 T C -0.752 173.929 174.700 -0.031 0.000 1.039 23 T CA -0.935 61.141 62.100 -0.040 0.000 1.024 23 T CB 1.438 70.268 68.868 -0.063 0.000 1.090 23 T HN 0.111 nan 8.240 nan 0.000 0.496 24 L N 2.231 123.440 121.223 -0.023 0.000 2.410 24 L HA 0.706 5.046 4.340 0.000 0.000 0.270 24 L C -1.040 175.828 176.870 -0.003 0.000 0.983 24 L CA -0.794 54.039 54.840 -0.013 0.000 0.822 24 L CB 2.238 44.292 42.059 -0.007 0.000 1.285 24 L HN 0.754 nan 8.230 nan 0.000 0.409 25 V N 4.788 124.707 119.914 0.007 0.000 2.483 25 V HA 0.611 4.731 4.120 0.000 0.000 0.295 25 V C -0.450 175.690 176.094 0.077 0.000 1.035 25 V CA -0.800 61.529 62.300 0.048 0.000 0.896 25 V CB 1.873 33.719 31.823 0.039 0.000 0.986 25 V HN 0.456 nan 8.190 nan 0.000 0.447 26 V N 4.155 124.143 119.914 0.124 0.000 2.384 26 V HA 0.564 4.684 4.120 0.000 0.000 0.287 26 V C 0.105 176.374 176.094 0.292 0.000 1.020 26 V CA -0.431 61.933 62.300 0.107 0.000 0.850 26 V CB 1.312 33.084 31.823 -0.084 0.000 0.987 26 V HN 1.170 nan 8.190 nan 0.000 0.436 27 C N 2.550 122.004 119.300 0.258 0.000 3.044 27 C HA 0.948 5.408 4.460 0.000 0.000 0.315 27 C C -0.177 174.961 174.990 0.246 0.000 1.320 27 C CA -0.748 58.446 59.018 0.294 0.000 1.582 27 C CB 1.636 29.515 27.740 0.230 0.000 2.039 27 C HN 0.883 nan 8.230 nan 0.000 0.466 28 D N 0.724 121.224 120.400 0.167 0.000 2.451 28 D HA 0.494 5.134 4.640 0.000 0.000 0.259 28 D C 1.050 177.387 176.300 0.061 0.000 1.201 28 D CA -0.100 53.957 54.000 0.095 0.000 1.028 28 D CB 0.844 41.640 40.800 -0.006 0.000 1.095 28 D HN 0.901 nan 8.370 nan 0.000 0.539 29 A N -0.720 122.119 122.820 0.031 0.000 2.172 29 A HA 0.180 4.500 4.320 0.000 0.000 0.216 29 A C 1.799 179.391 177.584 0.012 0.000 1.154 29 A CA 1.302 53.353 52.037 0.022 0.000 0.701 29 A CB -0.984 18.022 19.000 0.011 0.000 0.789 29 A HN 0.664 nan 8.150 nan 0.000 0.465 30 G N -1.500 107.298 108.800 -0.003 0.000 3.192 30 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 30 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 30 G C 0.216 175.128 174.900 0.021 0.000 1.084 30 G CA -0.217 44.878 45.100 -0.008 0.000 0.784 30 G HN 0.340 nan 8.290 nan 0.000 0.540 31 L N 3.115 124.369 121.223 0.052 0.000 2.410 31 L HA 0.366 4.706 4.340 0.000 0.000 0.273 31 L C -1.645 175.278 176.870 0.089 0.000 1.152 31 L CA -1.795 53.109 54.840 0.106 0.000 0.855 31 L CB 0.442 42.602 42.059 0.167 0.000 1.129 31 L HN -0.074 nan 8.230 nan 0.000 0.463 32 P HA 0.177 nan 4.420 nan 0.000 0.271 32 P C -0.976 176.361 177.300 0.062 0.000 1.218 32 P CA 0.032 63.169 63.100 0.060 0.000 0.780 32 P CB 0.769 32.499 31.700 0.050 0.000 0.901 33 I N 3.758 124.354 120.570 0.044 0.000 2.382 33 I HA 0.250 4.420 4.170 0.000 0.000 0.285 33 I C -1.979 174.151 176.117 0.021 0.000 1.007 33 I CA -2.398 58.924 61.300 0.036 0.000 1.142 33 I CB 1.571 39.592 38.000 0.035 0.000 1.289 33 I HN 0.189 nan 8.210 nan 0.000 0.453 34 P HA 0.126 nan 4.420 nan 0.000 0.271 34 P C 0.060 177.361 177.300 0.002 0.000 1.218 34 P CA -0.286 62.816 63.100 0.004 0.000 0.780 34 P CB 0.432 32.129 31.700 -0.006 0.000 0.901 35 N N -0.419 118.282 118.700 0.001 0.000 2.515 35 N HA -0.116 4.624 4.740 0.000 0.000 0.185 35 N C 0.947 176.456 175.510 -0.003 0.000 1.109 35 N CA 0.681 53.732 53.050 0.001 0.000 0.903 35 N CB -0.977 37.511 38.487 0.001 0.000 0.969 35 N HN 0.372 nan 8.380 nan 0.000 0.450 36 S N -2.330 113.366 115.700 -0.006 0.000 2.607 36 S HA 0.079 4.549 4.470 0.000 0.000 0.224 36 S C 0.494 175.087 174.600 -0.011 0.000 0.969 36 S CA -0.265 57.929 58.200 -0.010 0.000 0.927 36 S CB -0.340 62.852 63.200 -0.013 0.000 0.772 36 S HN 0.240 nan 8.310 nan 0.000 0.533 37 T N 1.113 115.662 114.554 -0.008 0.000 2.903 37 T HA 0.672 5.022 4.350 0.000 0.000 0.299 37 T C -0.669 174.029 174.700 -0.003 0.000 1.093 37 T CA -0.362 61.733 62.100 -0.009 0.000 1.002 37 T CB 1.579 70.439 68.868 -0.013 0.000 1.127 37 T HN 0.420 nan 8.240 nan 0.000 0.488 38 A N 3.160 125.978 122.820 -0.003 0.000 2.425 38 A HA 0.569 4.889 4.320 0.000 0.000 0.249 38 A C 0.296 177.883 177.584 0.005 0.000 1.084 38 A CA -0.229 51.809 52.037 0.001 0.000 0.781 38 A CB 0.175 19.174 19.000 -0.000 0.000 1.019 38 A HN 0.759 nan 8.150 nan 0.000 0.490 39 R N 2.881 123.386 120.500 0.007 0.000 2.265 39 R HA 0.505 4.845 4.340 0.000 0.000 0.328 39 R C -1.380 174.927 176.300 0.011 0.000 0.969 39 R CA -0.306 55.802 56.100 0.012 0.000 0.832 39 R CB 0.362 30.670 30.300 0.013 0.000 1.139 39 R HN 0.720 nan 8.270 nan 0.000 0.457 40 I N 4.285 124.863 120.570 0.013 0.000 2.371 40 I HA 0.158 4.328 4.170 0.000 0.000 0.282 40 I C -0.076 176.050 176.117 0.014 0.000 1.031 40 I CA -0.619 60.688 61.300 0.011 0.000 1.180 40 I CB 1.221 39.225 38.000 0.007 0.000 1.336 40 I HN 0.551 nan 8.210 nan 0.000 0.467 44 L N 2.280 123.510 121.223 0.011 0.000 2.262 44 L HA 0.593 4.933 4.340 0.000 0.000 0.197 44 L C 0.785 177.659 176.870 0.007 0.000 1.073 44 L CA 2.406 57.250 54.840 0.008 0.000 0.800 44 L CB 0.360 42.422 42.059 0.006 0.000 0.987 44 L HN 1.010 nan 8.230 nan 0.000 0.470 45 T N -2.218 112.341 114.554 0.008 0.000 2.711 45 T HA 0.301 4.651 4.350 0.000 0.000 0.302 45 T C -1.619 173.086 174.700 0.008 0.000 1.373 45 T CA -0.645 61.459 62.100 0.007 0.000 1.000 45 T CB 1.032 69.903 68.868 0.004 0.000 1.483 45 T HN 0.064 nan 8.240 nan 0.000 0.499 46 Q N 0.904 120.707 119.800 0.005 0.000 2.320 46 Q HA 0.383 4.723 4.340 0.000 0.000 0.311 46 Q C 1.371 177.376 176.000 0.008 0.000 1.083 46 Q CA 1.954 57.760 55.803 0.005 0.000 1.001 46 Q CB -0.211 28.527 28.738 0.000 0.000 1.074 46 Q HN 1.173 nan 8.270 nan 0.000 0.379 47 G N 1.300 110.109 108.800 0.014 0.000 2.184 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 47 G C -0.144 174.769 174.900 0.020 0.000 0.975 47 G CA 0.114 45.226 45.100 0.019 0.000 0.642 47 G HN 0.522 nan 8.290 nan 0.000 0.536 48 V N 2.567 122.492 119.914 0.017 0.000 2.409 48 V HA 0.526 4.646 4.120 0.000 0.000 0.290 48 V C -1.803 174.299 176.094 0.014 0.000 1.017 48 V CA -1.410 60.898 62.300 0.013 0.000 0.841 48 V CB 2.285 34.112 31.823 0.007 0.000 1.003 48 V HN 0.195 nan 8.190 nan 0.000 0.426 49 P HA 0.260 nan 4.420 nan 0.000 0.276 49 P C -0.026 177.290 177.300 0.027 0.000 1.252 49 P CA -0.128 62.978 63.100 0.011 0.000 0.802 49 P CB 1.333 33.032 31.700 -0.001 0.000 1.035 50 S N 1.735 117.453 115.700 0.029 0.000 2.600 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.324 174.979 174.600 0.091 0.000 1.325 50 S CA -0.586 57.654 58.200 0.066 0.000 1.002 50 S CB -0.185 63.050 63.200 0.058 0.000 0.921 50 S HN 0.397 nan 8.310 nan 0.000 0.554 54 V N 0.958 120.790 119.914 -0.136 0.000 2.307 54 V HA -0.193 3.927 4.120 0.000 0.000 0.245 54 V C 2.105 178.093 176.094 -0.177 0.000 1.045 54 V CA 2.029 64.245 62.300 -0.140 0.000 1.024 54 V CB -0.373 31.372 31.823 -0.131 0.000 0.651 54 V HN 0.149 nan 8.190 nan 0.000 0.449 55 V N 0.669 120.402 119.914 -0.302 0.000 2.287 55 V HA -0.311 3.809 4.120 0.000 0.000 0.248 55 V C 2.405 178.467 176.094 -0.054 0.000 1.053 55 V CA 2.467 64.623 62.300 -0.239 0.000 1.027 55 V CB -0.734 30.871 31.823 -0.364 0.000 0.646 55 V HN 0.650 nan 8.190 nan 0.000 0.447 56 D N 0.177 120.510 120.400 -0.112 0.000 2.092 56 D HA -0.153 4.487 4.640 0.000 0.000 0.193 56 D C 2.011 178.300 176.300 -0.019 0.000 0.994 56 D CA 1.758 55.711 54.000 -0.078 0.000 0.828 56 D CB -0.194 40.445 40.800 -0.268 0.000 0.963 56 D HN 0.237 nan 8.370 nan 0.000 0.450 57 V N -0.004 119.877 119.914 -0.055 0.000 2.358 57 V HA -0.194 3.926 4.120 0.000 0.000 0.246 57 V C 2.763 178.840 176.094 -0.028 0.000 1.047 57 V CA 1.314 63.590 62.300 -0.039 0.000 1.035 57 V CB -0.495 31.302 31.823 -0.042 0.000 0.658 57 V HN 0.127 nan 8.190 nan 0.000 0.452 58 V N 1.188 121.081 119.914 -0.034 0.000 2.332 58 V HA -0.269 3.851 4.120 0.000 0.000 0.248 58 V C 2.711 178.794 176.094 -0.019 0.000 1.055 58 V CA 2.624 64.908 62.300 -0.027 0.000 1.038 58 V CB -1.177 30.624 31.823 -0.037 0.000 0.651 58 V HN 0.833 nan 8.190 nan 0.000 0.450 59 T N -2.167 112.383 114.554 -0.006 0.000 3.118 59 T HA -0.074 4.276 4.350 0.000 0.000 0.260 59 T C 1.774 176.445 174.700 -0.049 0.000 1.139 59 T CA 0.553 62.642 62.100 -0.019 0.000 1.085 59 T CB -0.327 68.536 68.868 -0.008 0.000 0.934 59 T HN 0.429 nan 8.240 nan 0.000 0.518 60 R N 0.637 121.113 120.500 -0.040 0.000 2.189 60 R HA 0.212 4.552 4.340 0.000 0.000 0.223 60 R C 1.365 177.643 176.300 -0.036 0.000 1.092 60 R CA 0.733 56.795 56.100 -0.064 0.000 0.989 60 R CB 0.065 30.339 30.300 -0.042 0.000 0.876 60 R HN 0.582 nan 8.270 nan 0.000 0.457 64 V N 2.497 122.415 119.914 0.006 0.000 2.398 64 V HA 0.273 4.393 4.120 0.000 0.000 0.286 64 V C 1.208 177.311 176.094 0.014 0.000 1.026 64 V CA -0.179 62.124 62.300 0.005 0.000 0.868 64 V CB 1.555 33.367 31.823 -0.019 0.000 0.982 64 V HN 0.835 nan 8.190 nan 0.000 0.443 65 E N 3.860 124.078 120.200 0.030 0.000 2.447 65 E HA 0.581 4.931 4.350 0.000 0.000 0.204 65 E C 0.444 177.058 176.600 0.024 0.000 0.977 65 E CA 0.443 56.865 56.400 0.037 0.000 0.950 65 E CB 1.020 30.767 29.700 0.080 0.000 0.975 65 E HN 0.717 nan 8.360 nan 0.000 0.496 66 A N 0.427 123.255 122.820 0.013 0.000 2.612 66 A HA 0.786 5.106 4.320 0.000 0.000 0.293 66 A C -1.621 175.961 177.584 -0.003 0.000 1.075 66 A CA -0.410 51.628 52.037 0.002 0.000 0.680 66 A CB 1.740 20.739 19.000 -0.001 0.000 1.279 66 A HN 0.329 nan 8.150 nan 0.000 0.411 67 A N 0.700 123.514 122.820 -0.011 0.000 2.422 67 A HA 0.784 5.104 4.320 0.000 0.000 0.302 67 A C -1.049 176.517 177.584 -0.029 0.000 1.041 67 A CA -0.318 51.719 52.037 -0.000 0.000 0.708 67 A CB 0.778 19.789 19.000 0.018 0.000 1.257 67 A HN 0.845 nan 8.150 nan 0.000 0.414 68 I N 2.216 122.795 120.570 0.015 0.000 2.530 68 I HA 0.558 4.728 4.170 0.000 0.000 0.297 68 I C -0.708 175.519 176.117 0.183 0.000 1.011 68 I CA -0.541 60.771 61.300 0.020 0.000 1.107 68 I CB 1.807 39.823 38.000 0.026 0.000 1.285 68 I HN 0.528 nan 8.210 nan 0.000 0.436 69 L N 3.898 125.155 121.223 0.057 0.000 2.350 69 L HA 0.716 5.056 4.340 0.000 0.000 0.260 69 L C -0.068 176.865 176.870 0.105 0.000 1.015 69 L CA -0.974 53.918 54.840 0.087 0.000 0.821 69 L CB 2.044 44.057 42.059 -0.077 0.000 1.370 69 L HN 0.641 nan 8.230 nan 0.000 0.416 70 A N 0.071 122.824 122.820 -0.111 0.000 2.401 70 A HA 0.348 4.668 4.320 0.000 0.000 0.259 70 A C 1.022 178.595 177.584 -0.018 0.000 1.103 70 A CA -0.123 51.864 52.037 -0.083 0.000 0.789 70 A CB 0.376 19.216 19.000 -0.266 0.000 1.035 70 A HN 0.854 nan 8.150 nan 0.000 0.491 71 T N 1.855 116.416 114.554 0.011 0.000 2.803 71 T HA -0.143 4.207 4.350 0.000 0.000 0.269 71 T C 1.460 176.008 174.700 -0.255 0.000 1.052 71 T CA 2.152 64.208 62.100 -0.075 0.000 1.136 71 T CB -0.212 68.604 68.868 -0.086 0.000 0.864 71 T HN 0.797 nan 8.240 nan 0.000 0.467 72 E N 0.689 120.650 120.200 -0.399 0.000 2.219 72 E HA -0.048 4.302 4.350 0.000 0.000 0.198 72 E C 1.888 178.177 176.600 -0.519 0.000 0.998 72 E CA 0.415 56.429 56.400 -0.643 0.000 0.818 72 E CB -0.471 28.348 29.700 -1.468 0.000 0.741 72 E HN 0.504 nan 8.360 nan 0.000 0.477 73 I N 0.555 120.889 120.570 -0.394 0.000 2.361 73 I HA -0.341 3.829 4.170 0.000 0.000 0.251 73 I C 1.678 177.635 176.117 -0.268 0.000 1.133 73 I CA 1.240 62.398 61.300 -0.237 0.000 1.413 73 I CB 0.073 37.968 38.000 -0.175 0.000 1.073 73 I HN 0.077 nan 8.210 nan 0.000 0.424 74 K N 0.011 120.178 120.400 -0.389 0.000 2.009 74 K HA -0.220 4.100 4.320 0.000 0.000 0.210 74 K C 2.090 178.588 176.600 -0.169 0.000 1.049 74 K CA 1.365 57.420 56.287 -0.386 0.000 0.929 74 K CB -0.164 32.096 32.500 -0.401 0.000 0.714 74 K HN 0.368 nan 8.250 nan 0.000 0.440 75 Q N 0.379 120.082 119.800 -0.162 0.000 2.163 75 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 75 Q C 1.742 177.704 176.000 -0.063 0.000 0.954 75 Q CA 1.333 57.077 55.803 -0.098 0.000 0.851 75 Q CB 0.251 28.928 28.738 -0.102 0.000 0.928 75 Q HN 0.442 nan 8.270 nan 0.000 0.459 76 Q N -0.369 119.391 119.800 -0.067 0.000 2.319 76 Q HA 0.152 4.492 4.340 0.000 0.000 0.209 76 Q C 0.254 176.263 176.000 0.015 0.000 0.884 76 Q CA 0.023 55.825 55.803 -0.002 0.000 0.938 76 Q CB 0.589 29.365 28.738 0.064 0.000 1.098 76 Q HN 0.211 nan 8.270 nan 0.000 0.517 77 N N 0.225 118.922 118.700 -0.004 0.000 2.639 77 N HA 0.100 4.840 4.740 0.000 0.000 0.265 77 N C -2.299 173.232 175.510 0.035 0.000 1.689 77 N CA -1.040 52.012 53.050 0.004 0.000 0.813 77 N CB 0.979 39.457 38.487 -0.015 0.000 1.353 77 N HN -0.093 nan 8.380 nan 0.000 0.510 78 P HA -0.217 nan 4.420 nan 0.000 0.217 78 P C 1.228 178.588 177.300 0.099 0.000 1.150 78 P CA 1.260 64.420 63.100 0.100 0.000 0.832 78 P CB 0.243 31.979 31.700 0.060 0.000 0.787 79 Q N -0.438 119.394 119.800 0.053 0.000 2.119 79 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 79 Q C 2.272 178.301 176.000 0.048 0.000 0.972 79 Q CA 0.954 56.781 55.803 0.040 0.000 0.847 79 Q CB -1.195 27.558 28.738 0.024 0.000 0.903 79 Q HN 0.131 nan 8.270 nan 0.000 0.433 80 L N 0.703 121.955 121.223 0.049 0.000 2.056 80 L HA -0.179 4.161 4.340 0.000 0.000 0.207 80 L C 2.691 179.621 176.870 0.100 0.000 1.078 80 L CA 1.967 56.836 54.840 0.049 0.000 0.749 80 L CB -0.582 41.461 42.059 -0.026 0.000 0.901 80 L HN 0.463 nan 8.230 nan 0.000 0.433 81 H N -0.360 118.715 119.070 0.008 0.000 2.289 81 H HA -0.235 4.321 4.556 -0.000 0.000 0.296 81 H C 1.990 177.362 175.328 0.074 0.000 1.091 81 H CA 2.230 58.306 56.048 0.046 0.000 1.274 81 H CB 0.179 29.964 29.762 0.038 0.000 1.364 81 H HN 0.498 nan 8.280 nan 0.000 0.490 82 E N -0.347 119.804 120.200 -0.081 0.000 2.033 82 E HA -0.159 4.191 4.350 0.000 0.000 0.199 82 E C 2.290 178.865 176.600 -0.042 0.000 1.011 82 E CA 2.074 58.401 56.400 -0.122 0.000 0.815 82 E CB -0.103 29.573 29.700 -0.039 0.000 0.755 82 E HN 0.517 nan 8.360 nan 0.000 0.451 83 T N 1.612 116.180 114.554 0.024 0.000 2.737 83 T HA -0.184 4.166 4.350 0.000 0.000 0.269 83 T C 1.817 176.581 174.700 0.107 0.000 1.040 83 T CA 1.003 63.138 62.100 0.059 0.000 1.142 83 T CB -0.231 68.678 68.868 0.069 0.000 0.861 83 T HN 0.022 nan 8.240 nan 0.000 0.456 84 L N 0.684 121.989 121.223 0.137 0.000 2.056 84 L HA 0.126 4.466 4.340 0.000 0.000 0.207 84 L C 2.163 179.116 176.870 0.140 0.000 1.078 84 L CA 1.442 56.409 54.840 0.211 0.000 0.749 84 L CB -0.701 41.529 42.059 0.285 0.000 0.901 84 L HN 0.240 nan 8.230 nan 0.000 0.433 85 L N -1.209 120.037 121.223 0.038 0.000 2.046 85 L HA -0.231 4.109 4.340 0.000 0.000 0.208 85 L C 2.351 179.235 176.870 0.024 0.000 1.077 85 L CA 1.818 56.658 54.840 0.001 0.000 0.747 85 L CB -1.029 40.969 42.059 -0.102 0.000 0.896 85 L HN 0.281 nan 8.230 nan 0.000 0.432 86 T N -2.070 112.505 114.554 0.035 0.000 2.684 86 T HA -0.277 4.073 4.350 0.000 0.000 0.267 86 T C 1.839 176.595 174.700 0.094 0.000 1.036 86 T CA 1.796 63.927 62.100 0.051 0.000 1.148 86 T CB -0.363 68.534 68.868 0.050 0.000 0.863 86 T HN 0.397 nan 8.240 nan 0.000 0.436 87 H N 1.177 120.256 119.070 0.015 0.000 2.353 87 H HA 0.078 4.634 4.556 0.000 0.000 0.300 87 H C 1.985 177.319 175.328 0.010 0.000 1.090 87 H CA 1.327 57.382 56.048 0.012 0.000 1.327 87 H CB -0.687 29.085 29.762 0.017 0.000 1.383 87 H HN 0.282 nan 8.280 nan 0.000 0.508 88 L N 0.017 121.169 121.223 -0.119 0.000 2.141 88 L HA -0.116 4.224 4.340 0.000 0.000 0.209 88 L C 2.455 179.268 176.870 -0.094 0.000 1.094 88 L CA 1.416 56.158 54.840 -0.164 0.000 0.763 88 L CB -0.338 41.689 42.059 -0.052 0.000 0.908 88 L HN 0.385 nan 8.230 nan 0.000 0.437 89 E N -0.204 119.974 120.200 -0.036 0.000 2.051 89 E HA -0.256 4.094 4.350 0.000 0.000 0.192 89 E C 2.252 178.845 176.600 -0.011 0.000 0.991 89 E CA 1.154 57.547 56.400 -0.012 0.000 0.799 89 E CB -0.045 29.660 29.700 0.008 0.000 0.748 89 E HN 0.538 nan 8.360 nan 0.000 0.449 90 Q N 0.203 119.998 119.800 -0.008 0.000 2.123 90 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 90 Q C 2.211 178.209 176.000 -0.005 0.000 0.966 90 Q CA 0.635 56.449 55.803 0.017 0.000 0.845 90 Q CB -0.004 28.771 28.738 0.062 0.000 0.907 90 Q HN 0.153 nan 8.270 nan 0.000 0.439 91 L N 1.374 122.531 121.223 -0.110 0.000 2.017 91 L HA -0.257 4.083 4.340 0.000 0.000 0.208 91 L C 2.492 179.350 176.870 -0.020 0.000 1.073 91 L CA 2.062 56.822 54.840 -0.133 0.000 0.745 91 L CB -0.657 41.224 42.059 -0.297 0.000 0.894 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 Q N -1.405 118.378 119.800 -0.028 0.000 2.124 92 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 92 Q C 2.049 178.067 176.000 0.029 0.000 0.977 92 Q CA 1.852 57.657 55.803 0.003 0.000 0.850 92 Q CB -0.555 28.179 28.738 -0.006 0.000 0.901 92 Q HN 0.649 nan 8.270 nan 0.000 0.429 93 Q N 0.054 119.875 119.800 0.034 0.000 2.050 93 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 93 Q C 2.030 178.068 176.000 0.063 0.000 0.980 93 Q CA 1.865 57.691 55.803 0.040 0.000 0.840 93 Q CB -0.208 28.551 28.738 0.036 0.000 0.898 93 Q HN 0.713 nan 8.270 nan 0.000 0.424 94 H N 0.196 119.258 119.070 -0.013 0.000 2.352 94 H HA -0.119 4.437 4.556 0.000 0.000 0.299 94 H C 1.832 177.152 175.328 -0.012 0.000 1.097 94 H CA 1.758 57.801 56.048 -0.009 0.000 1.311 94 H CB 0.257 30.015 29.762 -0.006 0.000 1.377 94 H HN 0.205 nan 8.280 nan 0.000 0.504 95 Q N -0.556 119.357 119.800 0.190 0.000 2.311 95 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 95 Q C 1.166 177.178 176.000 0.019 0.000 0.954 95 Q CA 0.526 56.399 55.803 0.117 0.000 0.885 95 Q CB 0.609 29.409 28.738 0.102 0.000 0.963 95 Q HN 0.767 nan 8.270 nan 0.000 0.471 96 G N 2.383 111.188 108.800 0.007 0.000 2.160 96 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 96 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 96 G C -0.182 174.718 174.900 -0.001 0.000 1.022 96 G CA 0.513 45.608 45.100 -0.008 0.000 0.741 96 G HN 0.459 nan 8.290 nan 0.000 0.508 97 N N -1.268 117.436 118.700 0.007 0.000 3.229 97 N HA 0.769 5.509 4.740 0.000 0.000 0.315 97 N C -0.768 174.747 175.510 0.008 0.000 1.520 97 N CA 0.008 53.062 53.050 0.006 0.000 0.769 97 N CB 1.384 39.874 38.487 0.006 0.000 1.766 97 N HN 0.487 nan 8.380 nan 0.000 0.618 98 T N -0.154 114.406 114.554 0.009 0.000 2.847 98 T HA 0.528 4.878 4.350 0.000 0.000 0.291 98 T C -0.713 173.993 174.700 0.011 0.000 0.998 98 T CA -0.742 61.364 62.100 0.010 0.000 0.967 98 T CB -0.356 68.519 68.868 0.012 0.000 0.954 98 T HN 0.416 nan 8.240 nan 0.000 0.441 99 I N 5.118 125.691 120.570 0.006 0.000 2.337 99 I HA 0.298 4.468 4.170 0.000 0.000 0.291 99 I C 0.724 176.847 176.117 0.009 0.000 1.046 99 I CA -0.635 60.667 61.300 0.003 0.000 1.324 99 I CB 0.885 38.877 38.000 -0.012 0.000 1.409 99 I HN 0.510 nan 8.210 nan 0.000 0.494 100 K N 6.727 127.134 120.400 0.011 0.000 2.322 100 K HA 0.371 4.691 4.320 0.000 0.000 0.283 100 K C -0.937 175.662 176.600 -0.002 0.000 1.042 100 K CA -0.377 55.917 56.287 0.013 0.000 0.958 100 K CB 0.664 33.172 32.500 0.014 0.000 0.984 100 K HN 0.415 nan 8.250 nan 0.000 0.473 101 I N 3.363 123.934 120.570 0.002 0.000 2.404 101 I HA 0.185 4.355 4.170 0.000 0.000 0.293 101 I C -0.416 175.651 176.117 -0.083 0.000 0.992 101 I CA 0.196 61.463 61.300 -0.054 0.000 1.149 101 I CB 1.854 39.854 38.000 -0.001 0.000 1.315 101 I HN 0.730 nan 8.210 nan 0.000 0.446 102 S N 4.549 120.116 115.700 -0.222 0.000 2.618 102 S HA 0.765 5.235 4.470 0.000 0.000 0.277 102 S C -1.379 172.977 174.600 -0.406 0.000 1.138 102 S CA -0.833 57.270 58.200 -0.161 0.000 0.844 102 S CB 1.415 64.605 63.200 -0.016 0.000 1.127 102 S HN 0.310 nan 8.310 nan 0.000 0.474 103 Y N 0.495 120.831 120.300 0.060 0.000 2.462 103 Y HA 0.722 5.272 4.550 -0.000 0.000 0.346 103 Y C 0.709 176.642 175.900 0.055 0.000 0.976 103 Y CA -0.435 57.696 58.100 0.052 0.000 1.044 103 Y CB 2.558 41.021 38.460 0.005 0.000 1.230 103 Y HN 1.058 nan 8.280 nan 0.000 0.455 104 T N -2.553 112.123 114.554 0.202 0.000 2.864 104 T HA 0.538 4.888 4.350 0.000 0.000 0.289 104 T C -0.154 174.629 174.700 0.138 0.000 1.082 104 T CA -0.927 61.264 62.100 0.151 0.000 1.009 104 T CB 1.181 70.131 68.868 0.136 0.000 1.234 104 T HN 0.644 nan 8.240 nan 0.000 0.526 105 T N -0.788 113.826 114.554 0.100 0.000 2.903 105 T HA 0.134 4.484 4.350 0.000 0.000 0.314 105 T C 1.071 175.862 174.700 0.151 0.000 1.078 105 T CA 0.239 62.389 62.100 0.083 0.000 1.114 105 T CB 0.313 69.216 68.868 0.058 0.000 0.987 105 T HN 0.866 nan 8.240 nan 0.000 0.548 106 H N 0.886 119.970 119.070 0.023 0.000 2.387 106 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 106 H C 1.976 177.405 175.328 0.167 0.000 1.099 106 H CA 2.114 58.211 56.048 0.082 0.000 1.315 106 H CB -0.078 29.726 29.762 0.071 0.000 1.380 106 H HN 0.696 nan 8.280 nan 0.000 0.513 107 E N 0.137 120.354 120.200 0.029 0.000 2.085 107 E HA -0.206 4.144 4.350 0.000 0.000 0.194 107 E C 2.199 178.796 176.600 -0.006 0.000 0.994 107 E CA 1.322 57.705 56.400 -0.030 0.000 0.801 107 E CB -0.238 29.472 29.700 0.017 0.000 0.743 107 E HN 0.537 nan 8.360 nan 0.000 0.453 108 Q N -0.055 119.774 119.800 0.049 0.000 2.123 108 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 108 Q C 1.941 177.983 176.000 0.068 0.000 0.966 108 Q CA 0.875 56.707 55.803 0.048 0.000 0.845 108 Q CB -0.563 28.210 28.738 0.058 0.000 0.907 108 Q HN 0.246 nan 8.270 nan 0.000 0.439 109 F N 0.927 120.860 119.950 -0.029 0.000 2.065 109 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 109 F C 1.872 177.644 175.800 -0.048 0.000 1.112 109 F CA 2.011 60.006 58.000 -0.008 0.000 1.212 109 F CB -0.065 38.978 39.000 0.072 0.000 0.975 109 F HN 0.027 nan 8.300 nan 0.000 0.476 110 K N 0.179 120.640 120.400 0.102 0.000 2.074 110 K HA -0.231 4.089 4.320 0.000 0.000 0.209 110 K C 2.097 178.663 176.600 -0.057 0.000 1.048 110 K CA 1.942 58.227 56.287 -0.004 0.000 0.926 110 K CB -0.190 32.251 32.500 -0.098 0.000 0.713 110 K HN 0.242 nan 8.250 nan 0.000 0.444 111 K N 0.554 120.922 120.400 -0.053 0.000 2.057 111 K HA -0.110 4.210 4.320 0.000 0.000 0.207 111 K C 2.027 178.576 176.600 -0.085 0.000 1.049 111 K CA 1.209 57.463 56.287 -0.054 0.000 0.931 111 K CB -0.117 32.362 32.500 -0.035 0.000 0.714 111 K HN 0.084 nan 8.250 nan 0.000 0.440 112 L N 0.860 122.007 121.223 -0.128 0.000 2.131 112 L HA -0.192 4.148 4.340 0.000 0.000 0.210 112 L C 2.675 179.430 176.870 -0.192 0.000 1.092 112 L CA 1.564 56.304 54.840 -0.165 0.000 0.759 112 L CB -0.993 40.937 42.059 -0.216 0.000 0.903 112 L HN 0.420 nan 8.230 nan 0.000 0.435 113 T N -2.510 111.904 114.554 -0.233 0.000 2.803 113 T HA -0.194 4.156 4.350 0.000 0.000 0.269 113 T C 1.888 176.532 174.700 -0.094 0.000 1.052 113 T CA 1.010 63.004 62.100 -0.177 0.000 1.136 113 T CB -0.358 68.434 68.868 -0.127 0.000 0.864 113 T HN 0.328 nan 8.240 nan 0.000 0.467 114 A N 1.903 124.677 122.820 -0.076 0.000 2.070 114 A HA -0.068 4.252 4.320 0.000 0.000 0.220 114 A C 1.957 179.512 177.584 -0.049 0.000 1.159 114 A CA 1.566 53.573 52.037 -0.049 0.000 0.656 114 A CB -0.445 18.531 19.000 -0.040 0.000 0.800 114 A HN 0.605 nan 8.150 nan 0.000 0.453 115 D N -0.313 120.049 120.400 -0.063 0.000 2.369 115 D HA 0.071 4.711 4.640 0.000 0.000 0.211 115 D C 0.887 177.154 176.300 -0.057 0.000 1.077 115 D CA 0.695 54.661 54.000 -0.056 0.000 0.842 115 D CB 0.106 40.870 40.800 -0.061 0.000 0.947 115 D HN 0.515 nan 8.370 nan 0.000 0.509 116 S N 0.102 115.764 115.700 -0.062 0.000 2.632 116 S HA 0.102 4.572 4.470 0.000 0.000 0.267 116 S C 1.283 175.862 174.600 -0.035 0.000 1.276 116 S CA -0.457 57.711 58.200 -0.054 0.000 0.998 116 S CB 2.103 65.267 63.200 -0.060 0.000 0.953 116 S HN -0.164 nan 8.310 nan 0.000 0.547 117 Q N 0.468 120.252 119.800 -0.028 0.000 2.123 117 Q HA 0.275 4.615 4.340 0.000 0.000 0.199 117 Q C 0.703 176.695 176.000 -0.013 0.000 0.966 117 Q CA 1.292 57.084 55.803 -0.018 0.000 0.845 117 Q CB -0.351 28.379 28.738 -0.014 0.000 0.907 117 Q HN 0.899 nan 8.270 nan 0.000 0.439 118 A N -0.588 122.225 122.820 -0.012 0.000 2.608 118 A HA 0.555 4.875 4.320 0.000 0.000 0.292 118 A C -1.411 176.174 177.584 0.002 0.000 1.066 118 A CA -0.616 51.418 52.037 -0.004 0.000 0.676 118 A CB 1.499 20.498 19.000 -0.001 0.000 1.277 118 A HN -0.073 nan 8.150 nan 0.000 0.413 119 V N 2.010 121.932 119.914 0.012 0.000 2.384 119 V HA 0.409 4.529 4.120 0.000 0.000 0.287 119 V C -0.448 175.665 176.094 0.032 0.000 1.020 119 V CA -0.143 62.175 62.300 0.030 0.000 0.850 119 V CB 1.175 33.023 31.823 0.042 0.000 0.987 119 V HN 0.633 nan 8.190 nan 0.000 0.436 120 I N 5.251 125.842 120.570 0.035 0.000 2.297 120 I HA 0.457 4.627 4.170 0.000 0.000 0.291 120 I C 0.503 176.647 176.117 0.046 0.000 1.033 120 I CA -0.258 61.058 61.300 0.026 0.000 1.253 120 I CB 0.722 38.726 38.000 0.007 0.000 1.396 120 I HN 0.513 nan 8.210 nan 0.000 0.476 121 R N 5.450 125.977 120.500 0.045 0.000 2.221 121 R HA 0.352 4.692 4.340 0.000 0.000 0.327 121 R C 0.148 176.478 176.300 0.051 0.000 1.033 121 R CA -0.201 55.934 56.100 0.059 0.000 0.887 121 R CB 1.044 31.373 30.300 0.049 0.000 1.057 121 R HN 0.833 nan 8.270 nan 0.000 0.455 122 S N 2.134 117.878 115.700 0.075 0.000 2.730 122 S HA 0.340 4.810 4.470 0.000 0.000 0.284 122 S C 1.002 175.641 174.600 0.063 0.000 1.153 122 S CA -0.424 57.817 58.200 0.067 0.000 0.995 122 S CB 1.696 64.961 63.200 0.108 0.000 1.058 122 S HN 0.684 nan 8.310 nan 0.000 0.552 123 G N -0.624 108.208 108.800 0.052 0.000 3.088 123 G HA2 0.141 4.101 3.960 0.000 0.000 0.212 123 G HA3 0.141 4.101 3.960 0.000 0.000 0.212 123 G C 0.241 175.168 174.900 0.044 0.000 1.173 123 G CA -0.208 44.915 45.100 0.039 0.000 0.779 123 G HN 0.754 nan 8.290 nan 0.000 0.540 124 E N -0.371 119.872 120.200 0.073 0.000 2.465 124 E HA 0.155 4.505 4.350 0.000 0.000 0.260 124 E C 0.650 177.258 176.600 0.014 0.000 0.980 124 E CA -0.024 56.415 56.400 0.065 0.000 0.927 124 E CB 0.438 30.216 29.700 0.130 0.000 0.934 124 E HN 0.047 nan 8.360 nan 0.000 0.459 125 C N 3.422 122.717 119.300 -0.008 0.000 3.228 125 C HA 0.192 4.652 4.460 0.000 0.000 0.290 125 C C 0.584 175.536 174.990 -0.064 0.000 1.301 125 C CA 0.397 59.394 59.018 -0.035 0.000 1.703 125 C CB -1.163 26.562 27.740 -0.024 0.000 2.141 125 C HN 0.784 nan 8.230 nan 0.000 0.656 126 S N 2.401 118.061 115.700 -0.066 0.000 2.589 126 S HA 0.363 4.833 4.470 0.000 0.000 0.265 126 S C -2.837 171.676 174.600 -0.144 0.000 1.342 126 S CA -0.505 57.643 58.200 -0.086 0.000 1.005 126 S CB -0.064 63.093 63.200 -0.070 0.000 0.909 126 S HN 0.209 nan 8.310 nan 0.000 0.555 127 P HA 0.293 nan 4.420 nan 0.000 0.279 127 P C -0.814 176.360 177.300 -0.209 0.000 1.239 127 P CA -0.179 62.756 63.100 -0.275 0.000 0.789 127 P CB -0.358 31.234 31.700 -0.180 0.000 0.933 128 Y N -0.486 119.650 120.300 -0.274 0.000 3.825 128 Y HA -0.223 4.327 4.550 0.000 0.000 0.221 128 Y C 0.859 176.537 175.900 -0.369 0.000 1.195 128 Y CA 0.652 58.533 58.100 -0.364 0.000 1.699 128 Y CB -2.638 35.602 38.460 -0.368 0.000 1.531 128 Y HN 0.470 nan 8.280 nan 0.000 0.640 129 A N 1.043 123.687 122.820 -0.294 0.000 3.091 129 A HA 0.479 4.799 4.320 0.000 0.000 0.264 129 A C 0.197 177.516 177.584 -0.440 0.000 1.673 129 A CA -0.243 51.442 52.037 -0.588 0.000 1.362 129 A CB -0.311 18.355 19.000 -0.557 0.000 1.137 129 A HN 0.348 nan 8.150 nan 0.000 0.617 130 N N 0.096 118.658 118.700 -0.230 0.000 2.310 130 N HA 0.466 5.206 4.740 0.000 0.000 0.292 130 N C -1.681 174.034 175.510 0.342 0.000 1.049 130 N CA -0.313 52.837 53.050 0.166 0.000 0.849 130 N CB 2.347 40.849 38.487 0.024 0.000 1.532 130 N HN 0.188 nan 8.380 nan 0.000 0.479 131 V N 2.567 122.861 119.914 0.634 0.000 2.841 131 V HA 0.565 4.685 4.120 0.000 0.000 0.310 131 V C -0.989 175.346 176.094 0.402 0.000 1.090 131 V CA -0.738 61.892 62.300 0.550 0.000 0.930 131 V CB 2.087 34.177 31.823 0.445 0.000 1.014 131 V HN 0.558 nan 8.190 nan 0.000 0.425 132 I N 6.891 127.614 120.570 0.254 0.000 2.304 132 I HA 0.389 4.559 4.170 0.000 0.000 0.291 132 I C -0.485 175.654 176.117 0.038 0.000 1.018 132 I CA -0.255 61.060 61.300 0.024 0.000 1.260 132 I CB 1.292 39.200 38.000 -0.153 0.000 1.390 132 I HN 0.396 nan 8.210 nan 0.000 0.475 133 L N 6.304 127.541 121.223 0.024 0.000 2.289 133 L HA 0.454 4.794 4.340 0.000 0.000 0.285 133 L C -0.692 176.174 176.870 -0.007 0.000 1.049 133 L CA -0.527 54.321 54.840 0.013 0.000 0.804 133 L CB 1.371 43.437 42.059 0.012 0.000 1.195 133 L HN 0.602 nan 8.230 nan 0.000 0.428 134 C N 2.696 121.992 119.300 -0.007 0.000 2.329 134 C HA 0.704 5.164 4.460 0.000 0.000 0.329 134 C C 0.835 175.834 174.990 0.014 0.000 1.275 134 C CA -1.046 57.965 59.018 -0.010 0.000 1.726 134 C CB 0.718 28.446 27.740 -0.021 0.000 2.291 134 C HN 0.868 nan 8.230 nan 0.000 0.514 135 A N 2.754 125.588 122.820 0.023 0.000 2.409 135 A HA 0.733 5.053 4.320 0.000 0.000 0.262 135 A C 0.466 178.140 177.584 0.150 0.000 1.113 135 A CA 0.337 52.410 52.037 0.060 0.000 0.790 135 A CB -0.059 18.973 19.000 0.053 0.000 1.046 135 A HN 1.465 nan 8.150 nan 0.000 0.496 136 G N -0.097 108.785 108.800 0.137 0.000 2.616 136 G HA2 0.643 4.603 3.960 0.000 0.000 0.294 136 G HA3 0.643 4.603 3.960 0.000 0.000 0.294 136 G C -0.981 173.935 174.900 0.027 0.000 1.489 136 G CA 0.192 45.397 45.100 0.175 0.000 0.836 136 G HN 1.996 nan 8.290 nan 0.000 0.527 137 V N -1.809 118.061 119.914 -0.074 0.000 3.102 137 V HA 0.919 5.039 4.120 0.000 0.000 0.312 137 V C 0.831 176.866 176.094 -0.099 0.000 1.135 137 V CA 0.141 62.400 62.300 -0.067 0.000 1.022 137 V CB 1.033 32.818 31.823 -0.064 0.000 1.056 137 V HN 2.088 nan 8.190 nan 0.000 0.436 138 T N 0.000 114.518 114.554 -0.060 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 138 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658