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_I 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 0.000 175.508 175.510 -0.003 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 1.685 122.083 120.400 -0.003 0.000 2.355 3 K HA 0.474 4.794 4.320 0.000 0.000 0.270 3 K C 0.475 177.073 176.600 -0.004 0.000 1.003 3 K CA 1.136 57.422 56.287 -0.003 0.000 0.957 3 K CB 0.927 33.425 32.500 -0.002 0.000 0.939 3 K HN 0.886 nan 8.250 nan 0.000 0.482 4 G N 0.171 108.968 108.800 -0.005 0.000 2.526 4 G HA2 -0.232 3.728 3.960 0.000 0.000 0.250 4 G HA3 -0.232 3.728 3.960 0.000 0.000 0.250 4 G C 0.304 175.199 174.900 -0.008 0.000 1.289 4 G CA -0.131 44.965 45.100 -0.006 0.000 0.947 4 G HN 0.642 nan 8.290 nan 0.000 0.517 5 T N -3.312 111.236 114.554 -0.010 0.000 3.016 5 T HA 0.442 4.792 4.350 0.000 0.000 0.271 5 T C 0.626 175.317 174.700 -0.014 0.000 0.968 5 T CA 1.068 63.161 62.100 -0.013 0.000 0.891 5 T CB 0.440 69.298 68.868 -0.016 0.000 1.149 5 T HN 1.319 nan 8.240 nan 0.000 0.524 6 V N 3.269 123.176 119.914 -0.012 0.000 2.299 6 V HA 0.379 4.499 4.120 0.000 0.000 0.255 6 V C 0.959 177.047 176.094 -0.010 0.000 1.100 6 V CA -0.220 62.073 62.300 -0.012 0.000 0.938 6 V CB 0.133 31.949 31.823 -0.011 0.000 1.139 6 V HN 0.371 nan 8.190 nan 0.000 0.490 7 L N 2.817 124.033 121.223 -0.010 0.000 2.416 7 L HA 0.205 4.545 4.340 0.000 0.000 0.216 7 L C 1.276 178.142 176.870 -0.006 0.000 1.098 7 L CA 0.466 55.301 54.840 -0.008 0.000 0.840 7 L CB -0.178 41.876 42.059 -0.008 0.000 0.981 7 L HN 0.606 nan 8.230 nan 0.000 0.462 8 N N -0.589 118.107 118.700 -0.007 0.000 2.483 8 N HA -0.057 4.683 4.740 0.000 0.000 0.264 8 N C 1.378 176.885 175.510 -0.004 0.000 1.197 8 N CA 0.572 53.619 53.050 -0.005 0.000 0.927 8 N CB 0.888 39.372 38.487 -0.006 0.000 1.065 8 N HN 0.129 nan 8.380 nan 0.000 0.461 9 S N 2.652 118.351 115.700 -0.003 0.000 2.368 9 S HA -0.110 4.360 4.470 0.000 0.000 0.224 9 S C 1.277 175.876 174.600 -0.002 0.000 1.029 9 S CA 0.703 58.902 58.200 -0.002 0.000 0.988 9 S CB -0.244 62.956 63.200 -0.001 0.000 0.838 9 S HN 0.604 nan 8.310 nan 0.000 0.462 10 E N 1.506 121.706 120.200 -0.001 0.000 2.072 10 E HA 0.096 4.446 4.350 0.000 0.000 0.190 10 E C 2.138 178.738 176.600 -0.001 0.000 0.982 10 E CA 0.796 57.196 56.400 -0.000 0.000 0.803 10 E CB -0.448 29.253 29.700 0.001 0.000 0.755 10 E HN 0.614 nan 8.360 nan 0.000 0.453 11 I N 1.000 121.569 120.570 -0.002 0.000 2.252 11 I HA -0.237 3.933 4.170 0.000 0.000 0.245 11 I C 2.306 178.421 176.117 -0.003 0.000 1.102 11 I CA 0.855 62.153 61.300 -0.003 0.000 1.385 11 I CB -0.205 37.791 38.000 -0.007 0.000 1.064 11 I HN -0.045 nan 8.210 nan 0.000 0.414 12 S N 0.013 115.711 115.700 -0.004 0.000 2.368 12 S HA -0.214 4.256 4.470 0.000 0.000 0.225 12 S C 2.174 176.773 174.600 -0.002 0.000 1.030 12 S CA 1.766 59.964 58.200 -0.003 0.000 0.999 12 S CB -0.331 62.867 63.200 -0.003 0.000 0.844 12 S HN 0.441 nan 8.310 nan 0.000 0.459 13 S N 0.861 116.560 115.700 -0.001 0.000 2.353 13 S HA -0.105 4.365 4.470 0.000 0.000 0.222 13 S C 1.959 176.559 174.600 -0.000 0.000 1.035 13 S CA 1.483 59.682 58.200 -0.001 0.000 1.025 13 S CB -0.474 62.726 63.200 -0.001 0.000 0.902 13 S HN 0.306 nan 8.310 nan 0.000 0.440 14 V N 2.123 122.036 119.914 -0.001 0.000 2.343 14 V HA -0.158 3.962 4.120 0.000 0.000 0.247 14 V C 2.259 178.353 176.094 0.000 0.000 1.051 14 V CA 1.920 64.220 62.300 -0.000 0.000 1.036 14 V CB -0.638 31.184 31.823 -0.001 0.000 0.654 14 V HN 0.515 nan 8.190 nan 0.000 0.451 15 I N 1.060 121.630 120.570 0.000 0.000 2.286 15 I HA -0.225 3.945 4.170 0.000 0.000 0.248 15 I C 2.539 178.658 176.117 0.003 0.000 1.115 15 I CA 1.888 63.189 61.300 0.001 0.000 1.392 15 I CB -0.429 37.571 38.000 -0.000 0.000 1.065 15 I HN 0.503 nan 8.210 nan 0.000 0.418 16 S N 0.435 116.136 115.700 0.002 0.000 2.515 16 S HA -0.048 4.422 4.470 0.000 0.000 0.231 16 S C 1.883 176.485 174.600 0.003 0.000 0.987 16 S CA 0.383 58.584 58.200 0.002 0.000 0.936 16 S CB -0.267 62.934 63.200 0.001 0.000 0.766 16 S HN 0.423 nan 8.310 nan 0.000 0.528 17 R N 0.121 120.623 120.500 0.003 0.000 2.317 17 R HA 0.374 4.714 4.340 0.000 0.000 0.208 17 R C -0.100 176.203 176.300 0.005 0.000 0.914 17 R CA -0.121 55.981 56.100 0.003 0.000 1.060 17 R CB -0.050 30.251 30.300 0.001 0.000 1.015 17 R HN 0.403 nan 8.270 nan 0.000 0.498 18 L N 0.729 121.956 121.223 0.007 0.000 2.380 18 L HA 0.219 4.559 4.340 0.000 0.000 0.273 18 L C 0.842 177.724 176.870 0.021 0.000 1.138 18 L CA -0.296 54.551 54.840 0.011 0.000 0.832 18 L CB 1.072 43.138 42.059 0.013 0.000 1.124 18 L HN 0.091 nan 8.230 nan 0.000 0.454 19 G N 0.408 109.223 108.800 0.026 0.000 2.735 19 G HA2 0.222 4.182 3.960 0.000 0.000 0.301 19 G HA3 0.222 4.182 3.960 0.000 0.000 0.301 19 G C -1.023 173.929 174.900 0.087 0.000 1.279 19 G CA -0.559 44.571 45.100 0.050 0.000 1.019 19 G HN 0.698 nan 8.290 nan 0.000 0.497 20 H N -0.420 118.646 119.070 -0.007 0.000 3.094 20 H HA 0.081 4.637 4.556 0.000 0.000 0.320 20 H C 1.528 176.850 175.328 -0.009 0.000 1.000 20 H CA 1.726 57.770 56.048 -0.008 0.000 1.413 20 H CB 0.441 30.199 29.762 -0.007 0.000 1.405 20 H HN 0.990 nan 8.280 nan 0.000 0.586 21 T N 0.583 114.988 114.554 -0.248 0.000 7.013 21 T HA -0.231 4.119 4.350 0.000 0.000 0.288 21 T C 0.076 174.707 174.700 -0.115 0.000 2.146 21 T CA 0.983 62.922 62.100 -0.269 0.000 3.498 21 T CB -1.627 67.013 68.868 -0.379 0.000 1.517 21 T HN 0.669 nan 8.240 nan 0.000 1.113 22 D N 2.983 123.348 120.400 -0.059 0.000 2.400 22 D HA 0.478 5.118 4.640 0.000 0.000 0.238 22 D C 1.002 177.283 176.300 -0.032 0.000 1.157 22 D CA 1.299 55.277 54.000 -0.038 0.000 0.889 22 D CB 1.348 42.139 40.800 -0.016 0.000 1.199 22 D HN 0.856 nan 8.370 nan 0.000 0.436 23 T N -1.212 113.320 114.554 -0.036 0.000 2.924 23 T HA 0.659 5.009 4.350 0.000 0.000 0.291 23 T C -0.647 174.038 174.700 -0.026 0.000 1.045 23 T CA -0.974 61.105 62.100 -0.035 0.000 1.015 23 T CB 1.628 70.461 68.868 -0.058 0.000 1.103 23 T HN 0.129 nan 8.240 nan 0.000 0.496 24 L N 1.847 123.060 121.223 -0.016 0.000 2.436 24 L HA 0.710 5.050 4.340 0.000 0.000 0.268 24 L C -1.154 175.721 176.870 0.008 0.000 0.974 24 L CA -0.785 54.053 54.840 -0.005 0.000 0.826 24 L CB 2.253 44.313 42.059 0.002 0.000 1.291 24 L HN 0.747 nan 8.230 nan 0.000 0.406 25 V N 4.881 124.806 119.914 0.019 0.000 2.483 25 V HA 0.600 4.720 4.120 0.000 0.000 0.295 25 V C -0.418 175.733 176.094 0.096 0.000 1.035 25 V CA -0.804 61.533 62.300 0.062 0.000 0.896 25 V CB 1.808 33.660 31.823 0.047 0.000 0.986 25 V HN 0.465 nan 8.190 nan 0.000 0.447 26 V N 4.340 124.345 119.914 0.152 0.000 2.384 26 V HA 0.517 4.637 4.120 0.000 0.000 0.287 26 V C 0.118 176.411 176.094 0.331 0.000 1.020 26 V CA -0.359 62.032 62.300 0.151 0.000 0.850 26 V CB 1.376 33.197 31.823 -0.003 0.000 0.987 26 V HN 1.185 nan 8.190 nan 0.000 0.436 27 C N 2.719 122.185 119.300 0.276 0.000 2.973 27 C HA 0.953 5.413 4.460 0.000 0.000 0.329 27 C C -0.086 175.043 174.990 0.232 0.000 1.327 27 C CA -0.806 58.381 59.018 0.281 0.000 1.632 27 C CB 1.558 29.426 27.740 0.213 0.000 2.098 27 C HN 0.876 nan 8.230 nan 0.000 0.469 28 D N 0.640 121.120 120.400 0.133 0.000 2.451 28 D HA 0.496 5.136 4.640 0.000 0.000 0.259 28 D C 1.045 177.372 176.300 0.045 0.000 1.201 28 D CA -0.096 53.944 54.000 0.067 0.000 1.028 28 D CB 0.843 41.620 40.800 -0.039 0.000 1.095 28 D HN 0.878 nan 8.370 nan 0.000 0.539 29 A N -0.716 122.115 122.820 0.019 0.000 2.121 29 A HA 0.181 4.501 4.320 0.000 0.000 0.218 29 A C 1.808 179.394 177.584 0.003 0.000 1.154 29 A CA 1.274 53.319 52.037 0.015 0.000 0.679 29 A CB -0.984 18.019 19.000 0.006 0.000 0.795 29 A HN 0.663 nan 8.150 nan 0.000 0.458 30 G N -1.479 107.312 108.800 -0.015 0.000 3.192 30 G HA2 0.393 4.353 3.960 0.000 0.000 0.239 30 G HA3 0.393 4.353 3.960 0.000 0.000 0.239 30 G C 0.216 175.117 174.900 0.002 0.000 1.084 30 G CA -0.221 44.866 45.100 -0.021 0.000 0.784 30 G HN 0.343 nan 8.290 nan 0.000 0.540 31 L N 3.006 124.247 121.223 0.030 0.000 2.410 31 L HA 0.376 4.716 4.340 0.000 0.000 0.273 31 L C -1.662 175.249 176.870 0.069 0.000 1.152 31 L CA -1.654 53.233 54.840 0.078 0.000 0.855 31 L CB 0.512 42.653 42.059 0.135 0.000 1.129 31 L HN -0.075 nan 8.230 nan 0.000 0.463 32 P HA 0.215 nan 4.420 nan 0.000 0.275 32 P C -1.019 176.311 177.300 0.049 0.000 1.228 32 P CA -0.045 63.084 63.100 0.048 0.000 0.786 32 P CB 0.847 32.571 31.700 0.040 0.000 0.927 33 I N 3.935 124.526 120.570 0.036 0.000 2.382 33 I HA 0.266 4.436 4.170 0.000 0.000 0.286 33 I C -1.999 174.128 176.117 0.017 0.000 1.002 33 I CA -2.419 58.899 61.300 0.030 0.000 1.135 33 I CB 1.494 39.512 38.000 0.030 0.000 1.288 33 I HN 0.181 nan 8.210 nan 0.000 0.448 34 P HA 0.149 nan 4.420 nan 0.000 0.271 34 P C -0.008 177.292 177.300 0.000 0.000 1.218 34 P CA -0.336 62.764 63.100 0.001 0.000 0.780 34 P CB 0.424 32.119 31.700 -0.008 0.000 0.901 35 N N -0.431 118.269 118.700 -0.000 0.000 2.512 35 N HA -0.123 4.617 4.740 0.000 0.000 0.183 35 N C 1.051 176.559 175.510 -0.004 0.000 1.073 35 N CA 0.768 53.818 53.050 -0.001 0.000 0.911 35 N CB -1.004 37.483 38.487 0.000 0.000 0.964 35 N HN 0.382 nan 8.380 nan 0.000 0.447 36 S N -2.219 113.476 115.700 -0.007 0.000 2.607 36 S HA 0.059 4.529 4.470 0.000 0.000 0.224 36 S C 0.513 175.106 174.600 -0.012 0.000 0.969 36 S CA -0.164 58.029 58.200 -0.010 0.000 0.927 36 S CB -0.352 62.839 63.200 -0.014 0.000 0.772 36 S HN 0.237 nan 8.310 nan 0.000 0.533 37 T N 1.051 115.599 114.554 -0.009 0.000 2.903 37 T HA 0.672 5.022 4.350 0.000 0.000 0.299 37 T C -0.686 174.012 174.700 -0.003 0.000 1.093 37 T CA -0.338 61.756 62.100 -0.009 0.000 1.002 37 T CB 1.600 70.460 68.868 -0.013 0.000 1.127 37 T HN 0.421 nan 8.240 nan 0.000 0.488 38 A N 3.049 125.868 122.820 -0.003 0.000 2.440 38 A HA 0.572 4.892 4.320 0.000 0.000 0.251 38 A C 0.283 177.870 177.584 0.006 0.000 1.089 38 A CA -0.214 51.824 52.037 0.001 0.000 0.779 38 A CB 0.165 19.166 19.000 0.000 0.000 1.022 38 A HN 0.747 nan 8.150 nan 0.000 0.492 39 R N 2.957 123.461 120.500 0.008 0.000 2.265 39 R HA 0.524 4.864 4.340 0.000 0.000 0.328 39 R C -1.487 174.820 176.300 0.012 0.000 0.969 39 R CA -0.326 55.782 56.100 0.012 0.000 0.832 39 R CB 0.403 30.710 30.300 0.013 0.000 1.139 39 R HN 0.714 nan 8.270 nan 0.000 0.457 40 I N 4.349 124.928 120.570 0.015 0.000 2.371 40 I HA 0.157 4.327 4.170 0.000 0.000 0.282 40 I C -0.086 176.041 176.117 0.017 0.000 1.031 40 I CA -0.575 60.733 61.300 0.013 0.000 1.180 40 I CB 1.271 39.277 38.000 0.010 0.000 1.336 40 I HN 0.556 nan 8.210 nan 0.000 0.467 44 L N 2.226 123.456 121.223 0.012 0.000 2.189 44 L HA 0.566 4.906 4.340 0.000 0.000 0.199 44 L C 0.852 177.726 176.870 0.008 0.000 1.074 44 L CA 2.642 57.487 54.840 0.008 0.000 0.783 44 L CB 0.209 42.272 42.059 0.006 0.000 0.955 44 L HN 1.019 nan 8.230 nan 0.000 0.460 45 T N -2.418 112.141 114.554 0.009 0.000 2.711 45 T HA 0.295 4.645 4.350 0.000 0.000 0.302 45 T C -1.629 173.076 174.700 0.008 0.000 1.373 45 T CA -0.655 61.449 62.100 0.007 0.000 1.000 45 T CB 0.954 69.825 68.868 0.005 0.000 1.483 45 T HN 0.043 nan 8.240 nan 0.000 0.499 46 Q N 0.913 120.716 119.800 0.006 0.000 2.320 46 Q HA 0.391 4.731 4.340 0.000 0.000 0.311 46 Q C 1.350 177.356 176.000 0.009 0.000 1.083 46 Q CA 1.926 57.732 55.803 0.006 0.000 1.001 46 Q CB -0.232 28.507 28.738 0.001 0.000 1.074 46 Q HN 1.173 nan 8.270 nan 0.000 0.379 47 G N 1.310 110.119 108.800 0.015 0.000 2.184 47 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 47 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 47 G C -0.160 174.753 174.900 0.021 0.000 0.975 47 G CA 0.125 45.237 45.100 0.021 0.000 0.642 47 G HN 0.517 nan 8.290 nan 0.000 0.536 48 V N 2.384 122.309 119.914 0.018 0.000 2.409 48 V HA 0.534 4.654 4.120 0.000 0.000 0.290 48 V C -1.859 174.244 176.094 0.015 0.000 1.017 48 V CA -1.459 60.849 62.300 0.014 0.000 0.841 48 V CB 2.326 34.154 31.823 0.008 0.000 1.003 48 V HN 0.174 nan 8.190 nan 0.000 0.426 49 P HA 0.277 nan 4.420 nan 0.000 0.276 49 P C -0.074 177.244 177.300 0.030 0.000 1.252 49 P CA -0.174 62.933 63.100 0.012 0.000 0.802 49 P CB 1.193 32.893 31.700 0.000 0.000 1.035 50 S N 1.403 117.121 115.700 0.031 0.000 2.614 50 S HA 0.251 4.721 4.470 0.000 0.000 0.265 50 S C 0.322 174.981 174.600 0.098 0.000 1.303 50 S CA -0.566 57.675 58.200 0.068 0.000 1.000 50 S CB -0.161 63.073 63.200 0.057 0.000 0.935 50 S HN 0.384 nan 8.310 nan 0.000 0.551 54 V N 0.928 120.753 119.914 -0.149 0.000 2.307 54 V HA -0.186 3.934 4.120 0.000 0.000 0.245 54 V C 2.103 178.080 176.094 -0.196 0.000 1.045 54 V CA 1.992 64.206 62.300 -0.144 0.000 1.024 54 V CB -0.384 31.367 31.823 -0.120 0.000 0.651 54 V HN 0.144 nan 8.190 nan 0.000 0.449 55 V N 0.731 120.440 119.914 -0.342 0.000 2.287 55 V HA -0.308 3.812 4.120 0.000 0.000 0.248 55 V C 2.434 178.447 176.094 -0.135 0.000 1.053 55 V CA 2.475 64.596 62.300 -0.299 0.000 1.027 55 V CB -0.698 30.843 31.823 -0.470 0.000 0.646 55 V HN 0.664 nan 8.190 nan 0.000 0.447 56 D N 0.041 120.305 120.400 -0.227 0.000 2.092 56 D HA -0.153 4.487 4.640 0.000 0.000 0.193 56 D C 2.057 178.330 176.300 -0.045 0.000 0.994 56 D CA 1.747 55.636 54.000 -0.183 0.000 0.828 56 D CB -0.230 40.379 40.800 -0.318 0.000 0.963 56 D HN 0.222 nan 8.370 nan 0.000 0.450 57 V N -0.008 119.863 119.914 -0.072 0.000 2.295 57 V HA -0.205 3.915 4.120 0.000 0.000 0.246 57 V C 2.787 178.866 176.094 -0.025 0.000 1.049 57 V CA 1.347 63.622 62.300 -0.043 0.000 1.024 57 V CB -0.462 31.333 31.823 -0.047 0.000 0.648 57 V HN 0.129 nan 8.190 nan 0.000 0.447 58 V N 0.982 120.876 119.914 -0.032 0.000 2.282 58 V HA -0.290 3.830 4.120 0.000 0.000 0.249 58 V C 2.745 178.838 176.094 -0.001 0.000 1.057 58 V CA 2.718 65.007 62.300 -0.019 0.000 1.032 58 V CB -1.022 30.783 31.823 -0.029 0.000 0.645 58 V HN 0.854 nan 8.190 nan 0.000 0.447 59 T N -2.147 112.419 114.554 0.020 0.000 3.113 59 T HA -0.107 4.243 4.350 0.000 0.000 0.263 59 T C 1.758 176.467 174.700 0.015 0.000 1.143 59 T CA 0.720 62.837 62.100 0.029 0.000 1.090 59 T CB -0.362 68.547 68.868 0.068 0.000 0.922 59 T HN 0.458 nan 8.240 nan 0.000 0.521 60 R N 0.641 121.147 120.500 0.011 0.000 2.148 60 R HA 0.217 4.557 4.340 0.000 0.000 0.223 60 R C 1.338 177.634 176.300 -0.006 0.000 1.088 60 R CA 0.732 56.829 56.100 -0.005 0.000 0.985 60 R CB 0.053 30.347 30.300 -0.011 0.000 0.880 60 R HN 0.579 nan 8.270 nan 0.000 0.451 64 V N 2.689 122.608 119.914 0.008 0.000 2.394 64 V HA 0.271 4.391 4.120 0.000 0.000 0.282 64 V C 1.253 177.356 176.094 0.016 0.000 1.031 64 V CA -0.074 62.233 62.300 0.013 0.000 0.881 64 V CB 1.614 33.438 31.823 0.001 0.000 0.982 64 V HN 0.815 nan 8.190 nan 0.000 0.451 65 E N 3.957 124.177 120.200 0.033 0.000 2.447 65 E HA 0.549 4.899 4.350 0.000 0.000 0.204 65 E C 0.390 177.006 176.600 0.028 0.000 0.977 65 E CA 0.479 56.901 56.400 0.038 0.000 0.950 65 E CB 1.053 30.799 29.700 0.077 0.000 0.975 65 E HN 0.722 nan 8.360 nan 0.000 0.496 66 A N 0.371 123.203 122.820 0.020 0.000 2.608 66 A HA 0.761 5.081 4.320 0.000 0.000 0.292 66 A C -1.611 175.978 177.584 0.007 0.000 1.066 66 A CA -0.356 51.686 52.037 0.009 0.000 0.676 66 A CB 1.669 20.672 19.000 0.005 0.000 1.277 66 A HN 0.303 nan 8.150 nan 0.000 0.413 67 A N 0.742 123.561 122.820 -0.001 0.000 2.422 67 A HA 0.795 5.115 4.320 0.000 0.000 0.302 67 A C -1.032 176.544 177.584 -0.013 0.000 1.041 67 A CA -0.340 51.706 52.037 0.015 0.000 0.708 67 A CB 0.797 19.818 19.000 0.035 0.000 1.257 67 A HN 0.854 nan 8.150 nan 0.000 0.414 68 I N 2.268 122.860 120.570 0.036 0.000 2.474 68 I HA 0.535 4.705 4.170 0.000 0.000 0.294 68 I C -0.730 175.520 176.117 0.222 0.000 1.005 68 I CA -0.471 60.861 61.300 0.052 0.000 1.113 68 I CB 1.722 39.748 38.000 0.043 0.000 1.289 68 I HN 0.522 nan 8.210 nan 0.000 0.436 69 L N 4.178 125.476 121.223 0.125 0.000 2.350 69 L HA 0.721 5.061 4.340 0.000 0.000 0.260 69 L C -0.071 176.913 176.870 0.191 0.000 1.015 69 L CA -0.943 53.999 54.840 0.170 0.000 0.821 69 L CB 2.091 44.181 42.059 0.050 0.000 1.370 69 L HN 0.639 nan 8.230 nan 0.000 0.416 70 A N 0.217 123.025 122.820 -0.020 0.000 2.401 70 A HA 0.347 4.667 4.320 0.000 0.000 0.259 70 A C 1.025 178.626 177.584 0.028 0.000 1.103 70 A CA -0.136 51.897 52.037 -0.007 0.000 0.789 70 A CB 0.522 19.437 19.000 -0.141 0.000 1.035 70 A HN 0.852 nan 8.150 nan 0.000 0.491 71 T N 1.878 116.454 114.554 0.036 0.000 2.737 71 T HA -0.156 4.194 4.350 0.000 0.000 0.269 71 T C 1.494 176.046 174.700 -0.247 0.000 1.040 71 T CA 2.345 64.398 62.100 -0.078 0.000 1.142 71 T CB -0.228 68.585 68.868 -0.091 0.000 0.861 71 T HN 0.814 nan 8.240 nan 0.000 0.456 72 E N 0.602 120.579 120.200 -0.372 0.000 2.267 72 E HA -0.023 4.327 4.350 0.000 0.000 0.197 72 E C 1.882 178.178 176.600 -0.507 0.000 0.998 72 E CA 0.337 56.370 56.400 -0.611 0.000 0.830 72 E CB -0.395 28.517 29.700 -1.313 0.000 0.751 72 E HN 0.481 nan 8.360 nan 0.000 0.491 73 I N 0.453 120.813 120.570 -0.350 0.000 2.493 73 I HA -0.304 3.866 4.170 0.000 0.000 0.254 73 I C 1.531 177.501 176.117 -0.245 0.000 1.160 73 I CA 1.143 62.322 61.300 -0.201 0.000 1.445 73 I CB 0.068 38.007 38.000 -0.101 0.000 1.086 73 I HN 0.100 nan 8.210 nan 0.000 0.433 74 K N 0.197 120.373 120.400 -0.373 0.000 2.026 74 K HA -0.230 4.090 4.320 0.000 0.000 0.208 74 K C 2.029 178.506 176.600 -0.205 0.000 1.048 74 K CA 1.600 57.641 56.287 -0.410 0.000 0.929 74 K CB -0.084 32.134 32.500 -0.471 0.000 0.713 74 K HN 0.322 nan 8.250 nan 0.000 0.439 75 Q N 0.407 120.092 119.800 -0.193 0.000 2.096 75 Q HA -0.040 4.300 4.340 0.000 0.000 0.197 75 Q C 1.630 177.575 176.000 -0.093 0.000 0.964 75 Q CA 1.176 56.902 55.803 -0.130 0.000 0.838 75 Q CB 0.257 28.910 28.738 -0.142 0.000 0.906 75 Q HN 0.289 nan 8.270 nan 0.000 0.444 76 Q N -0.714 119.024 119.800 -0.104 0.000 2.319 76 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 76 Q C 0.038 176.031 176.000 -0.011 0.000 0.884 76 Q CA 0.081 55.858 55.803 -0.044 0.000 0.938 76 Q CB 0.683 29.411 28.738 -0.017 0.000 1.098 76 Q HN 0.095 nan 8.270 nan 0.000 0.517 77 N N 0.071 118.757 118.700 -0.024 0.000 2.651 77 N HA 0.109 4.849 4.740 0.000 0.000 0.277 77 N C -2.340 173.187 175.510 0.029 0.000 1.787 77 N CA -1.409 51.639 53.050 -0.003 0.000 0.818 77 N CB 0.918 39.397 38.487 -0.014 0.000 1.316 77 N HN -0.102 nan 8.380 nan 0.000 0.503 78 P HA -0.102 nan 4.420 nan 0.000 0.217 78 P C 1.084 178.448 177.300 0.106 0.000 1.150 78 P CA 1.127 64.277 63.100 0.083 0.000 0.832 78 P CB 0.609 32.335 31.700 0.045 0.000 0.787 79 Q N -0.406 119.431 119.800 0.062 0.000 2.119 79 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 79 Q C 2.318 178.358 176.000 0.067 0.000 0.972 79 Q CA 0.879 56.715 55.803 0.055 0.000 0.847 79 Q CB -1.371 27.389 28.738 0.035 0.000 0.903 79 Q HN 0.271 nan 8.270 nan 0.000 0.433 80 L N 0.067 121.330 121.223 0.068 0.000 2.093 80 L HA -0.151 4.189 4.340 0.000 0.000 0.208 80 L C 2.526 179.475 176.870 0.131 0.000 1.085 80 L CA 1.490 56.377 54.840 0.078 0.000 0.755 80 L CB -0.408 41.658 42.059 0.012 0.000 0.904 80 L HN 0.362 nan 8.230 nan 0.000 0.435 81 H N -0.873 118.219 119.070 0.037 0.000 2.319 81 H HA -0.264 4.292 4.556 -0.000 0.000 0.297 81 H C 2.022 177.409 175.328 0.099 0.000 1.097 81 H CA 2.035 58.127 56.048 0.075 0.000 1.285 81 H CB 0.328 30.126 29.762 0.061 0.000 1.368 81 H HN 0.380 nan 8.280 nan 0.000 0.495 82 E N 0.058 120.238 120.200 -0.034 0.000 2.107 82 E HA -0.080 4.270 4.350 0.000 0.000 0.191 82 E C 2.274 178.857 176.600 -0.029 0.000 0.982 82 E CA 1.594 57.932 56.400 -0.103 0.000 0.809 82 E CB -0.332 29.358 29.700 -0.017 0.000 0.756 82 E HN 0.420 nan 8.360 nan 0.000 0.459 83 T N 1.133 115.708 114.554 0.034 0.000 2.746 83 T HA -0.151 4.199 4.350 0.000 0.000 0.267 83 T C 1.660 176.421 174.700 0.101 0.000 1.039 83 T CA 1.255 63.394 62.100 0.065 0.000 1.142 83 T CB -0.327 68.589 68.868 0.079 0.000 0.866 83 T HN 0.130 nan 8.240 nan 0.000 0.444 84 L N 0.946 122.247 121.223 0.129 0.000 2.027 84 L HA 0.089 4.429 4.340 0.000 0.000 0.206 84 L C 2.134 179.077 176.870 0.122 0.000 1.074 84 L CA 1.531 56.487 54.840 0.193 0.000 0.745 84 L CB -0.799 41.431 42.059 0.286 0.000 0.898 84 L HN 0.241 nan 8.230 nan 0.000 0.433 85 L N -1.114 120.113 121.223 0.008 0.000 2.042 85 L HA -0.231 4.109 4.340 0.000 0.000 0.210 85 L C 2.357 179.236 176.870 0.014 0.000 1.076 85 L CA 1.837 56.662 54.840 -0.025 0.000 0.749 85 L CB -1.114 40.859 42.059 -0.143 0.000 0.893 85 L HN 0.282 nan 8.230 nan 0.000 0.432 86 T N -2.107 112.464 114.554 0.028 0.000 2.746 86 T HA -0.267 4.083 4.350 0.000 0.000 0.267 86 T C 1.828 176.580 174.700 0.087 0.000 1.039 86 T CA 1.756 63.885 62.100 0.049 0.000 1.142 86 T CB -0.338 68.561 68.868 0.051 0.000 0.866 86 T HN 0.418 nan 8.240 nan 0.000 0.444 87 H N 1.020 120.101 119.070 0.018 0.000 2.321 87 H HA 0.096 4.652 4.556 0.000 0.000 0.300 87 H C 1.991 177.332 175.328 0.021 0.000 1.087 87 H CA 1.306 57.364 56.048 0.017 0.000 1.319 87 H CB -0.597 29.171 29.762 0.009 0.000 1.379 87 H HN 0.258 nan 8.280 nan 0.000 0.501 88 L N 0.006 121.188 121.223 -0.070 0.000 2.191 88 L HA -0.116 4.224 4.340 0.000 0.000 0.212 88 L C 2.576 179.398 176.870 -0.079 0.000 1.103 88 L CA 1.434 56.203 54.840 -0.118 0.000 0.769 88 L CB -0.352 41.696 42.059 -0.020 0.000 0.908 88 L HN 0.444 nan 8.230 nan 0.000 0.438 89 E N -0.147 120.034 120.200 -0.033 0.000 2.072 89 E HA -0.245 4.105 4.350 0.000 0.000 0.191 89 E C 2.187 178.784 176.600 -0.005 0.000 0.985 89 E CA 1.097 57.490 56.400 -0.011 0.000 0.801 89 E CB 0.122 29.826 29.700 0.007 0.000 0.750 89 E HN 0.533 nan 8.360 nan 0.000 0.452 90 Q N 0.020 119.821 119.800 0.002 0.000 2.172 90 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 90 Q C 2.196 178.273 176.000 0.129 0.000 0.964 90 Q CA 0.624 56.477 55.803 0.084 0.000 0.855 90 Q CB 0.016 28.822 28.738 0.113 0.000 0.918 90 Q HN 0.198 nan 8.270 nan 0.000 0.444 91 L N 1.443 122.615 121.223 -0.084 0.000 2.017 91 L HA -0.256 4.084 4.340 0.000 0.000 0.208 91 L C 2.477 179.348 176.870 0.000 0.000 1.073 91 L CA 2.063 56.842 54.840 -0.102 0.000 0.745 91 L CB -0.665 41.228 42.059 -0.276 0.000 0.894 91 L HN 0.283 nan 8.230 nan 0.000 0.432 92 Q N -1.354 118.433 119.800 -0.022 0.000 2.170 92 Q HA -0.265 4.075 4.340 0.000 0.000 0.203 92 Q C 2.012 178.008 176.000 -0.007 0.000 0.976 92 Q CA 1.781 57.577 55.803 -0.011 0.000 0.858 92 Q CB -0.555 28.173 28.738 -0.016 0.000 0.907 92 Q HN 0.669 nan 8.270 nan 0.000 0.433 93 Q N -0.021 119.773 119.800 -0.011 0.000 2.050 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 93 Q C 1.812 177.740 176.000 -0.121 0.000 0.980 93 Q CA 1.891 57.650 55.803 -0.074 0.000 0.840 93 Q CB -0.092 28.579 28.738 -0.111 0.000 0.898 93 Q HN 0.649 nan 8.270 nan 0.000 0.424 94 H N -0.004 119.046 119.070 -0.033 0.000 2.389 94 H HA -0.074 4.482 4.556 0.000 0.000 0.299 94 H C 1.870 177.182 175.328 -0.025 0.000 1.081 94 H CA 1.279 57.311 56.048 -0.026 0.000 1.345 94 H CB 0.169 29.914 29.762 -0.028 0.000 1.393 94 H HN 0.251 nan 8.280 nan 0.000 0.520 95 Q N -0.678 119.165 119.800 0.072 0.000 2.297 95 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 95 Q C 1.106 177.107 176.000 0.002 0.000 0.962 95 Q CA 0.614 56.433 55.803 0.028 0.000 0.879 95 Q CB 0.524 29.269 28.738 0.012 0.000 0.947 95 Q HN 0.647 nan 8.270 nan 0.000 0.462 96 G N 2.378 111.170 108.800 -0.013 0.000 2.160 96 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 96 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 96 G C -0.157 174.732 174.900 -0.018 0.000 1.022 96 G CA 0.524 45.610 45.100 -0.023 0.000 0.741 96 G HN 0.462 nan 8.290 nan 0.000 0.508 97 N N -1.326 117.365 118.700 -0.014 0.000 3.283 97 N HA 0.763 5.503 4.740 0.000 0.000 0.338 97 N C -0.841 174.664 175.510 -0.009 0.000 1.517 97 N CA -0.014 53.029 53.050 -0.011 0.000 0.733 97 N CB 1.365 39.847 38.487 -0.009 0.000 1.797 97 N HN 0.316 nan 8.380 nan 0.000 0.637 98 T N 0.237 114.789 114.554 -0.003 0.000 2.847 98 T HA 0.504 4.854 4.350 0.000 0.000 0.291 98 T C -0.678 174.024 174.700 0.004 0.000 0.998 98 T CA -0.690 61.410 62.100 -0.000 0.000 0.967 98 T CB -0.350 68.520 68.868 0.003 0.000 0.954 98 T HN 0.395 nan 8.240 nan 0.000 0.441 99 I N 5.251 125.821 120.570 0.001 0.000 2.379 99 I HA 0.264 4.434 4.170 0.000 0.000 0.290 99 I C 0.737 176.859 176.117 0.007 0.000 1.063 99 I CA -0.520 60.782 61.300 0.002 0.000 1.351 99 I CB 0.793 38.789 38.000 -0.006 0.000 1.410 99 I HN 0.458 nan 8.210 nan 0.000 0.505 100 K N 6.774 127.179 120.400 0.009 0.000 2.339 100 K HA 0.378 4.698 4.320 0.000 0.000 0.286 100 K C -0.937 175.658 176.600 -0.009 0.000 1.050 100 K CA -0.385 55.907 56.287 0.008 0.000 0.956 100 K CB 0.639 33.146 32.500 0.012 0.000 0.990 100 K HN 0.407 nan 8.250 nan 0.000 0.475 101 I N 3.314 123.874 120.570 -0.016 0.000 2.404 101 I HA 0.202 4.372 4.170 0.000 0.000 0.293 101 I C -0.438 175.598 176.117 -0.135 0.000 0.992 101 I CA 0.093 61.339 61.300 -0.089 0.000 1.149 101 I CB 1.915 39.875 38.000 -0.066 0.000 1.315 101 I HN 0.696 nan 8.210 nan 0.000 0.446 102 S N 4.259 119.807 115.700 -0.252 0.000 2.618 102 S HA 0.773 5.243 4.470 0.000 0.000 0.277 102 S C -1.367 173.011 174.600 -0.370 0.000 1.138 102 S CA -0.879 57.207 58.200 -0.191 0.000 0.844 102 S CB 1.401 64.588 63.200 -0.022 0.000 1.127 102 S HN 0.314 nan 8.310 nan 0.000 0.474 103 Y N 0.514 120.858 120.300 0.073 0.000 2.462 103 Y HA 0.724 5.274 4.550 -0.000 0.000 0.346 103 Y C 0.728 176.668 175.900 0.067 0.000 0.976 103 Y CA -0.479 57.661 58.100 0.067 0.000 1.044 103 Y CB 2.535 41.008 38.460 0.021 0.000 1.230 103 Y HN 1.042 nan 8.280 nan 0.000 0.455 104 T N -2.794 111.898 114.554 0.230 0.000 2.864 104 T HA 0.527 4.877 4.350 0.000 0.000 0.289 104 T C -0.113 174.679 174.700 0.153 0.000 1.082 104 T CA -0.983 61.218 62.100 0.167 0.000 1.009 104 T CB 1.165 70.127 68.868 0.157 0.000 1.234 104 T HN 0.644 nan 8.240 nan 0.000 0.526 105 T N -1.040 113.583 114.554 0.115 0.000 2.903 105 T HA 0.121 4.471 4.350 0.000 0.000 0.314 105 T C 1.076 175.885 174.700 0.182 0.000 1.078 105 T CA 0.268 62.431 62.100 0.105 0.000 1.114 105 T CB 0.302 69.218 68.868 0.080 0.000 0.987 105 T HN 0.853 nan 8.240 nan 0.000 0.548 106 H N 1.050 120.159 119.070 0.064 0.000 2.387 106 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 106 H C 1.985 177.428 175.328 0.192 0.000 1.099 106 H CA 2.217 58.343 56.048 0.130 0.000 1.315 106 H CB -0.050 29.805 29.762 0.154 0.000 1.380 106 H HN 0.702 nan 8.280 nan 0.000 0.513 107 E N 0.162 120.421 120.200 0.097 0.000 2.085 107 E HA -0.212 4.138 4.350 0.000 0.000 0.194 107 E C 2.255 178.866 176.600 0.018 0.000 0.994 107 E CA 1.355 57.764 56.400 0.014 0.000 0.801 107 E CB -0.318 29.411 29.700 0.048 0.000 0.743 107 E HN 0.568 nan 8.360 nan 0.000 0.453 108 Q N -0.018 119.823 119.800 0.068 0.000 2.123 108 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 108 Q C 1.980 178.024 176.000 0.073 0.000 0.966 108 Q CA 1.005 56.843 55.803 0.060 0.000 0.845 108 Q CB -0.556 28.224 28.738 0.069 0.000 0.907 108 Q HN 0.268 nan 8.270 nan 0.000 0.439 109 F N 0.819 120.753 119.950 -0.027 0.000 2.095 109 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 109 F C 1.827 177.589 175.800 -0.065 0.000 1.104 109 F CA 1.900 59.889 58.000 -0.018 0.000 1.232 109 F CB -0.014 39.013 39.000 0.045 0.000 0.987 109 F HN 0.021 nan 8.300 nan 0.000 0.475 110 K N 0.274 120.728 120.400 0.090 0.000 2.063 110 K HA -0.219 4.101 4.320 0.000 0.000 0.208 110 K C 2.076 178.637 176.600 -0.064 0.000 1.048 110 K CA 1.881 58.158 56.287 -0.018 0.000 0.928 110 K CB -0.176 32.264 32.500 -0.099 0.000 0.713 110 K HN 0.224 nan 8.250 nan 0.000 0.442 111 K N 0.556 120.923 120.400 -0.055 0.000 2.026 111 K HA -0.111 4.209 4.320 0.000 0.000 0.208 111 K C 1.991 178.538 176.600 -0.088 0.000 1.048 111 K CA 1.258 57.512 56.287 -0.055 0.000 0.929 111 K CB -0.115 32.365 32.500 -0.033 0.000 0.713 111 K HN 0.078 nan 8.250 nan 0.000 0.439 112 L N 0.822 121.965 121.223 -0.133 0.000 2.131 112 L HA -0.187 4.153 4.340 0.000 0.000 0.210 112 L C 2.581 179.332 176.870 -0.198 0.000 1.092 112 L CA 1.562 56.299 54.840 -0.171 0.000 0.759 112 L CB -1.050 40.873 42.059 -0.227 0.000 0.903 112 L HN 0.420 nan 8.230 nan 0.000 0.435 113 T N -2.639 111.770 114.554 -0.241 0.000 2.881 113 T HA -0.153 4.197 4.350 0.000 0.000 0.270 113 T C 1.877 176.518 174.700 -0.098 0.000 1.068 113 T CA 0.916 62.906 62.100 -0.183 0.000 1.131 113 T CB -0.358 68.428 68.868 -0.137 0.000 0.871 113 T HN 0.332 nan 8.240 nan 0.000 0.479 114 A N 1.900 124.672 122.820 -0.080 0.000 2.070 114 A HA -0.051 4.269 4.320 0.000 0.000 0.220 114 A C 1.911 179.465 177.584 -0.050 0.000 1.159 114 A CA 1.419 53.425 52.037 -0.051 0.000 0.656 114 A CB -0.396 18.580 19.000 -0.041 0.000 0.800 114 A HN 0.535 nan 8.150 nan 0.000 0.453 115 D N -0.251 120.110 120.400 -0.064 0.000 2.349 115 D HA 0.069 4.709 4.640 0.000 0.000 0.214 115 D C 0.884 177.150 176.300 -0.056 0.000 1.063 115 D CA 0.699 54.665 54.000 -0.056 0.000 0.847 115 D CB 0.100 40.863 40.800 -0.061 0.000 0.933 115 D HN 0.515 nan 8.370 nan 0.000 0.513 116 S N 0.124 115.787 115.700 -0.062 0.000 2.614 116 S HA 0.108 4.578 4.470 0.000 0.000 0.265 116 S C 1.272 175.852 174.600 -0.034 0.000 1.303 116 S CA -0.479 57.690 58.200 -0.053 0.000 1.000 116 S CB 2.009 65.174 63.200 -0.059 0.000 0.935 116 S HN -0.169 nan 8.310 nan 0.000 0.551 117 Q N 0.437 120.221 119.800 -0.026 0.000 2.172 117 Q HA 0.283 4.623 4.340 0.000 0.000 0.200 117 Q C 0.682 176.676 176.000 -0.011 0.000 0.964 117 Q CA 1.290 57.083 55.803 -0.017 0.000 0.855 117 Q CB -0.408 28.323 28.738 -0.012 0.000 0.918 117 Q HN 0.910 nan 8.270 nan 0.000 0.444 118 A N -0.685 122.130 122.820 -0.009 0.000 2.605 118 A HA 0.560 4.880 4.320 0.000 0.000 0.294 118 A C -1.430 176.158 177.584 0.005 0.000 1.062 118 A CA -0.600 51.437 52.037 -0.001 0.000 0.682 118 A CB 1.507 20.508 19.000 0.002 0.000 1.278 118 A HN -0.076 nan 8.150 nan 0.000 0.410 119 V N 2.195 122.118 119.914 0.015 0.000 2.357 119 V HA 0.398 4.518 4.120 0.000 0.000 0.284 119 V C -0.458 175.658 176.094 0.037 0.000 1.018 119 V CA -0.154 62.166 62.300 0.033 0.000 0.841 119 V CB 1.218 33.065 31.823 0.041 0.000 0.991 119 V HN 0.640 nan 8.190 nan 0.000 0.437 120 I N 5.459 126.056 120.570 0.044 0.000 2.297 120 I HA 0.442 4.612 4.170 0.000 0.000 0.291 120 I C 0.545 176.697 176.117 0.058 0.000 1.033 120 I CA -0.256 61.066 61.300 0.037 0.000 1.253 120 I CB 0.664 38.676 38.000 0.019 0.000 1.396 120 I HN 0.494 nan 8.210 nan 0.000 0.476 121 R N 5.517 126.049 120.500 0.053 0.000 2.234 121 R HA 0.318 4.658 4.340 0.000 0.000 0.324 121 R C 0.143 176.478 176.300 0.059 0.000 1.054 121 R CA -0.166 55.973 56.100 0.065 0.000 0.912 121 R CB 0.982 31.313 30.300 0.051 0.000 1.030 121 R HN 0.827 nan 8.270 nan 0.000 0.455 122 S N 2.114 117.865 115.700 0.085 0.000 2.730 122 S HA 0.349 4.819 4.470 0.000 0.000 0.284 122 S C 1.004 175.645 174.600 0.068 0.000 1.153 122 S CA -0.458 57.789 58.200 0.078 0.000 0.995 122 S CB 1.715 64.989 63.200 0.122 0.000 1.058 122 S HN 0.662 nan 8.310 nan 0.000 0.552 123 G N -0.719 108.114 108.800 0.056 0.000 3.088 123 G HA2 0.156 4.116 3.960 0.000 0.000 0.212 123 G HA3 0.156 4.116 3.960 0.000 0.000 0.212 123 G C 0.219 175.144 174.900 0.042 0.000 1.173 123 G CA -0.211 44.913 45.100 0.040 0.000 0.779 123 G HN 0.756 nan 8.290 nan 0.000 0.540 124 E N -0.409 119.833 120.200 0.069 0.000 2.384 124 E HA 0.203 4.553 4.350 0.000 0.000 0.266 124 E C 0.622 177.227 176.600 0.007 0.000 1.012 124 E CA -0.079 56.355 56.400 0.057 0.000 0.901 124 E CB 0.505 30.271 29.700 0.109 0.000 0.967 124 E HN 0.042 nan 8.360 nan 0.000 0.435 125 C N 3.400 122.694 119.300 -0.011 0.000 3.228 125 C HA 0.194 4.654 4.460 0.000 0.000 0.290 125 C C 0.475 175.430 174.990 -0.059 0.000 1.301 125 C CA 0.291 59.288 59.018 -0.035 0.000 1.703 125 C CB -1.231 26.496 27.740 -0.023 0.000 2.141 125 C HN 0.764 nan 8.230 nan 0.000 0.656 126 S N 2.243 117.907 115.700 -0.061 0.000 2.589 126 S HA 0.364 4.834 4.470 0.000 0.000 0.265 126 S C -2.878 171.648 174.600 -0.124 0.000 1.342 126 S CA -0.596 57.560 58.200 -0.074 0.000 1.005 126 S CB -0.219 62.944 63.200 -0.060 0.000 0.909 126 S HN 0.175 nan 8.310 nan 0.000 0.555 127 P HA 0.290 nan 4.420 nan 0.000 0.279 127 P C -0.746 176.476 177.300 -0.130 0.000 1.239 127 P CA -0.181 62.813 63.100 -0.177 0.000 0.789 127 P CB -0.291 31.396 31.700 -0.022 0.000 0.933 128 Y N -0.341 119.809 120.300 -0.251 0.000 3.825 128 Y HA -0.240 4.310 4.550 0.000 0.000 0.221 128 Y C 0.874 176.567 175.900 -0.345 0.000 1.195 128 Y CA 0.651 58.562 58.100 -0.316 0.000 1.699 128 Y CB -2.545 35.726 38.460 -0.316 0.000 1.531 128 Y HN 0.443 nan 8.280 nan 0.000 0.640 129 A N 1.059 123.691 122.820 -0.314 0.000 3.063 129 A HA 0.440 4.760 4.320 0.000 0.000 0.263 129 A C 0.218 177.485 177.584 -0.529 0.000 1.736 129 A CA -0.177 51.469 52.037 -0.651 0.000 1.408 129 A CB -0.348 18.277 19.000 -0.625 0.000 1.108 129 A HN 0.355 nan 8.150 nan 0.000 0.621 130 N N -0.029 118.502 118.700 -0.283 0.000 2.260 130 N HA 0.494 5.234 4.740 0.000 0.000 0.293 130 N C -1.680 174.020 175.510 0.317 0.000 1.058 130 N CA -0.330 52.792 53.050 0.119 0.000 0.824 130 N CB 2.387 40.875 38.487 0.003 0.000 1.551 130 N HN 0.191 nan 8.380 nan 0.000 0.475 131 V N 2.411 122.697 119.914 0.619 0.000 2.841 131 V HA 0.562 4.682 4.120 0.000 0.000 0.310 131 V C -1.080 175.263 176.094 0.414 0.000 1.090 131 V CA -0.718 61.914 62.300 0.554 0.000 0.930 131 V CB 2.038 34.144 31.823 0.471 0.000 1.014 131 V HN 0.557 nan 8.190 nan 0.000 0.425 132 I N 6.986 127.721 120.570 0.274 0.000 2.312 132 I HA 0.399 4.569 4.170 0.000 0.000 0.290 132 I C -0.474 175.674 176.117 0.053 0.000 1.008 132 I CA -0.299 61.027 61.300 0.043 0.000 1.226 132 I CB 1.314 39.220 38.000 -0.156 0.000 1.371 132 I HN 0.379 nan 8.210 nan 0.000 0.468 133 L N 6.182 127.428 121.223 0.039 0.000 2.295 133 L HA 0.459 4.799 4.340 0.000 0.000 0.285 133 L C -0.690 176.184 176.870 0.006 0.000 1.035 133 L CA -0.573 54.285 54.840 0.029 0.000 0.806 133 L CB 1.473 43.550 42.059 0.029 0.000 1.214 133 L HN 0.616 nan 8.230 nan 0.000 0.426 134 C N 2.753 122.057 119.300 0.006 0.000 2.303 134 C HA 0.685 5.145 4.460 0.000 0.000 0.326 134 C C 0.846 175.851 174.990 0.025 0.000 1.285 134 C CA -1.055 57.963 59.018 0.001 0.000 1.675 134 C CB 0.640 28.374 27.740 -0.009 0.000 2.289 134 C HN 0.860 nan 8.230 nan 0.000 0.512 135 A N 2.825 125.664 122.820 0.033 0.000 2.409 135 A HA 0.734 5.054 4.320 0.000 0.000 0.262 135 A C 0.474 178.151 177.584 0.155 0.000 1.113 135 A CA 0.323 52.400 52.037 0.066 0.000 0.790 135 A CB -0.059 18.974 19.000 0.056 0.000 1.046 135 A HN 1.463 nan 8.150 nan 0.000 0.496 136 G N 0.053 108.931 108.800 0.130 0.000 2.616 136 G HA2 0.641 4.601 3.960 0.000 0.000 0.294 136 G HA3 0.641 4.601 3.960 0.000 0.000 0.294 136 G C -0.916 173.986 174.900 0.004 0.000 1.489 136 G CA 0.193 45.380 45.100 0.145 0.000 0.836 136 G HN 1.951 nan 8.290 nan 0.000 0.527 137 V N -1.985 117.872 119.914 -0.096 0.000 3.158 137 V HA 0.915 5.035 4.120 0.000 0.000 0.311 137 V C 0.503 176.530 176.094 -0.112 0.000 1.181 137 V CA -0.483 61.769 62.300 -0.081 0.000 1.054 137 V CB 1.155 32.936 31.823 -0.069 0.000 1.085 137 V HN 0.923 nan 8.190 nan 0.000 0.446 138 T N 0.000 114.510 114.554 -0.073 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 138 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658