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_B DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT F 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 0.000 175.511 175.510 0.002 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 K N 1.772 122.173 120.400 0.003 0.000 2.382 3 K HA 0.484 4.804 4.320 0.000 0.000 0.275 3 K C 0.493 177.096 176.600 0.005 0.000 1.009 3 K CA 1.098 57.388 56.287 0.004 0.000 0.970 3 K CB 0.953 33.456 32.500 0.005 0.000 0.934 3 K HN 0.884 nan 8.250 nan 0.000 0.479 4 G N 0.260 109.064 108.800 0.007 0.000 2.447 4 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 4 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 4 G C 0.261 175.166 174.900 0.008 0.000 1.261 4 G CA -0.165 44.940 45.100 0.009 0.000 1.000 4 G HN 0.630 nan 8.290 nan 0.000 0.515 5 T N -3.309 111.250 114.554 0.009 0.000 3.058 5 T HA 0.456 4.806 4.350 0.000 0.000 0.278 5 T C 0.520 175.223 174.700 0.004 0.000 0.974 5 T CA 0.947 63.051 62.100 0.008 0.000 0.893 5 T CB 0.545 69.421 68.868 0.012 0.000 1.138 5 T HN 1.276 nan 8.240 nan 0.000 0.529 6 V N 3.393 123.308 119.914 0.002 0.000 2.299 6 V HA 0.382 4.502 4.120 0.000 0.000 0.255 6 V C 1.077 177.171 176.094 -0.001 0.000 1.100 6 V CA -0.254 62.046 62.300 -0.001 0.000 0.938 6 V CB 0.164 31.986 31.823 -0.002 0.000 1.139 6 V HN 0.461 nan 8.190 nan 0.000 0.490 7 L N 2.392 123.614 121.223 -0.001 0.000 2.416 7 L HA 0.190 4.530 4.340 0.000 0.000 0.216 7 L C 1.230 178.100 176.870 -0.001 0.000 1.098 7 L CA 0.181 55.020 54.840 -0.001 0.000 0.840 7 L CB -0.076 41.983 42.059 -0.000 0.000 0.981 7 L HN 0.590 nan 8.230 nan 0.000 0.462 8 N N 0.093 118.792 118.700 -0.002 0.000 2.483 8 N HA -0.069 4.671 4.740 0.000 0.000 0.264 8 N C 1.306 176.816 175.510 -0.001 0.000 1.197 8 N CA 0.385 53.434 53.050 -0.001 0.000 0.927 8 N CB 0.965 39.451 38.487 -0.002 0.000 1.065 8 N HN 0.072 nan 8.380 nan 0.000 0.461 9 S N 2.566 118.266 115.700 -0.000 0.000 2.368 9 S HA -0.105 4.365 4.470 0.000 0.000 0.224 9 S C 1.285 175.885 174.600 0.000 0.000 1.029 9 S CA 0.662 58.862 58.200 0.000 0.000 0.988 9 S CB -0.241 62.959 63.200 0.001 0.000 0.838 9 S HN 0.600 nan 8.310 nan 0.000 0.462 10 E N 1.601 121.801 120.200 0.001 0.000 2.072 10 E HA 0.071 4.421 4.350 0.000 0.000 0.191 10 E C 2.161 178.761 176.600 0.000 0.000 0.985 10 E CA 0.819 57.220 56.400 0.001 0.000 0.801 10 E CB -0.480 29.221 29.700 0.002 0.000 0.750 10 E HN 0.599 nan 8.360 nan 0.000 0.452 11 I N 0.997 121.566 120.570 -0.001 0.000 2.226 11 I HA -0.253 3.917 4.170 0.000 0.000 0.245 11 I C 2.350 178.466 176.117 -0.002 0.000 1.100 11 I CA 0.898 62.196 61.300 -0.002 0.000 1.374 11 I CB -0.256 37.741 38.000 -0.005 0.000 1.057 11 I HN -0.031 nan 8.210 nan 0.000 0.413 12 S N 0.080 115.779 115.700 -0.002 0.000 2.370 12 S HA -0.219 4.251 4.470 0.000 0.000 0.226 12 S C 2.188 176.788 174.600 -0.001 0.000 1.033 12 S CA 1.861 60.060 58.200 -0.002 0.000 1.011 12 S CB -0.315 62.884 63.200 -0.001 0.000 0.852 12 S HN 0.488 nan 8.310 nan 0.000 0.457 13 S N 0.622 116.322 115.700 -0.000 0.000 2.356 13 S HA -0.077 4.393 4.470 0.000 0.000 0.223 13 S C 1.957 176.558 174.600 0.000 0.000 1.032 13 S CA 1.409 59.609 58.200 -0.000 0.000 1.005 13 S CB -0.527 62.673 63.200 0.000 0.000 0.867 13 S HN 0.304 nan 8.310 nan 0.000 0.449 14 V N 1.490 121.404 119.914 0.000 0.000 2.427 14 V HA -0.017 4.103 4.120 0.000 0.000 0.248 14 V C 2.090 178.185 176.094 0.001 0.000 1.051 14 V CA 1.776 64.076 62.300 0.000 0.000 1.048 14 V CB -0.463 31.360 31.823 0.000 0.000 0.666 14 V HN 0.618 nan 8.190 nan 0.000 0.456 15 I N 0.831 121.401 120.570 0.001 0.000 2.286 15 I HA -0.182 3.988 4.170 0.000 0.000 0.248 15 I C 2.566 178.685 176.117 0.003 0.000 1.115 15 I CA 1.796 63.097 61.300 0.001 0.000 1.392 15 I CB -0.421 37.579 38.000 -0.001 0.000 1.065 15 I HN 0.541 nan 8.210 nan 0.000 0.418 16 S N 0.431 116.132 115.700 0.001 0.000 2.481 16 S HA -0.081 4.389 4.470 0.000 0.000 0.231 16 S C 1.960 176.562 174.600 0.003 0.000 0.996 16 S CA 0.495 58.696 58.200 0.002 0.000 0.942 16 S CB -0.241 62.959 63.200 0.000 0.000 0.768 16 S HN 0.391 nan 8.310 nan 0.000 0.520 17 R N -0.060 120.443 120.500 0.004 0.000 2.300 17 R HA 0.411 4.751 4.340 0.000 0.000 0.199 17 R C -0.082 176.222 176.300 0.008 0.000 0.920 17 R CA -0.157 55.946 56.100 0.004 0.000 1.046 17 R CB -0.042 30.259 30.300 0.002 0.000 0.984 17 R HN 0.394 nan 8.270 nan 0.000 0.493 18 L N 0.561 121.790 121.223 0.011 0.000 2.416 18 L HA 0.176 4.516 4.340 0.000 0.000 0.272 18 L C 0.862 177.750 176.870 0.030 0.000 1.161 18 L CA -0.210 54.641 54.840 0.017 0.000 0.845 18 L CB 0.953 43.023 42.059 0.018 0.000 1.119 18 L HN 0.136 nan 8.230 nan 0.000 0.464 19 G N 0.536 109.359 108.800 0.039 0.000 2.735 19 G HA2 0.220 4.180 3.960 0.000 0.000 0.301 19 G HA3 0.220 4.180 3.960 0.000 0.000 0.301 19 G C -1.058 173.910 174.900 0.114 0.000 1.279 19 G CA -0.564 44.578 45.100 0.070 0.000 1.019 19 G HN 0.695 nan 8.290 nan 0.000 0.497 20 H N -0.472 118.622 119.070 0.040 0.000 3.034 20 H HA 0.084 4.640 4.556 0.000 0.000 0.324 20 H C 1.547 176.895 175.328 0.032 0.000 1.015 20 H CA 1.742 57.822 56.048 0.054 0.000 1.429 20 H CB 0.465 30.294 29.762 0.111 0.000 1.429 20 H HN 1.005 nan 8.280 nan 0.000 0.585 21 T N 0.689 115.124 114.554 -0.199 0.000 7.776 21 T HA -0.239 4.111 4.350 0.000 0.000 0.302 21 T C 0.096 174.738 174.700 -0.098 0.000 2.093 21 T CA 1.017 62.977 62.100 -0.234 0.000 3.360 21 T CB -1.674 66.977 68.868 -0.361 0.000 1.793 21 T HN 0.679 nan 8.240 nan 0.000 1.076 22 D N 3.065 123.438 120.400 -0.045 0.000 2.449 22 D HA 0.453 5.093 4.640 0.000 0.000 0.236 22 D C 0.985 177.270 176.300 -0.024 0.000 1.149 22 D CA 1.413 55.396 54.000 -0.028 0.000 0.878 22 D CB 1.349 42.145 40.800 -0.006 0.000 1.198 22 D HN 0.871 nan 8.370 nan 0.000 0.446 23 T N -0.928 113.607 114.554 -0.032 0.000 2.912 23 T HA 0.647 4.997 4.350 0.000 0.000 0.288 23 T C -0.645 174.042 174.700 -0.023 0.000 1.030 23 T CA -0.975 61.106 62.100 -0.031 0.000 1.020 23 T CB 1.581 70.416 68.868 -0.055 0.000 1.056 23 T HN 0.118 nan 8.240 nan 0.000 0.480 24 L N 2.121 123.337 121.223 -0.013 0.000 2.410 24 L HA 0.706 5.046 4.340 0.000 0.000 0.270 24 L C -1.090 175.786 176.870 0.010 0.000 0.983 24 L CA -0.841 53.998 54.840 -0.003 0.000 0.822 24 L CB 2.229 44.290 42.059 0.003 0.000 1.285 24 L HN 0.746 nan 8.230 nan 0.000 0.409 25 V N 4.960 124.885 119.914 0.020 0.000 2.435 25 V HA 0.595 4.715 4.120 0.000 0.000 0.290 25 V C -0.423 175.724 176.094 0.087 0.000 1.030 25 V CA -0.784 61.555 62.300 0.064 0.000 0.881 25 V CB 1.826 33.683 31.823 0.055 0.000 0.983 25 V HN 0.466 nan 8.190 nan 0.000 0.445 26 V N 4.430 124.422 119.914 0.130 0.000 2.384 26 V HA 0.536 4.656 4.120 0.000 0.000 0.287 26 V C 0.124 176.390 176.094 0.286 0.000 1.020 26 V CA -0.396 61.972 62.300 0.112 0.000 0.850 26 V CB 1.346 33.129 31.823 -0.066 0.000 0.987 26 V HN 1.172 nan 8.190 nan 0.000 0.436 27 C N 2.614 122.066 119.300 0.254 0.000 2.973 27 C HA 0.957 5.417 4.460 0.000 0.000 0.329 27 C C -0.155 174.984 174.990 0.248 0.000 1.327 27 C CA -0.772 58.418 59.018 0.286 0.000 1.632 27 C CB 1.609 29.484 27.740 0.225 0.000 2.098 27 C HN 0.869 nan 8.230 nan 0.000 0.469 28 D N 0.592 121.094 120.400 0.171 0.000 2.466 28 D HA 0.507 5.147 4.640 0.000 0.000 0.262 28 D C 1.070 177.410 176.300 0.065 0.000 1.177 28 D CA -0.112 53.949 54.000 0.101 0.000 1.035 28 D CB 0.831 41.635 40.800 0.006 0.000 1.105 28 D HN 0.882 nan 8.370 nan 0.000 0.551 29 A N -0.720 122.120 122.820 0.034 0.000 2.125 29 A HA 0.150 4.470 4.320 0.000 0.000 0.219 29 A C 1.829 179.422 177.584 0.014 0.000 1.156 29 A CA 1.426 53.478 52.037 0.024 0.000 0.671 29 A CB -1.050 17.956 19.000 0.010 0.000 0.794 29 A HN 0.666 nan 8.150 nan 0.000 0.459 30 G N -1.551 107.249 108.800 0.001 0.000 3.159 30 G HA2 0.393 4.353 3.960 0.000 0.000 0.232 30 G HA3 0.393 4.353 3.960 0.000 0.000 0.232 30 G C 0.247 175.163 174.900 0.026 0.000 1.116 30 G CA -0.203 44.894 45.100 -0.004 0.000 0.767 30 G HN 0.354 nan 8.290 nan 0.000 0.547 31 L N 2.892 124.151 121.223 0.060 0.000 2.416 31 L HA 0.381 4.721 4.340 0.000 0.000 0.272 31 L C -1.652 175.274 176.870 0.094 0.000 1.161 31 L CA -1.576 53.332 54.840 0.113 0.000 0.845 31 L CB 0.537 42.698 42.059 0.170 0.000 1.119 31 L HN -0.076 nan 8.230 nan 0.000 0.464 32 P HA 0.215 nan 4.420 nan 0.000 0.275 32 P C -1.009 176.330 177.300 0.065 0.000 1.228 32 P CA -0.044 63.096 63.100 0.068 0.000 0.786 32 P CB 0.890 32.628 31.700 0.063 0.000 0.927 33 I N 3.773 124.371 120.570 0.047 0.000 2.382 33 I HA 0.256 4.426 4.170 0.000 0.000 0.286 33 I C -2.038 174.093 176.117 0.022 0.000 1.002 33 I CA -2.377 58.945 61.300 0.038 0.000 1.135 33 I CB 1.604 39.626 38.000 0.036 0.000 1.288 33 I HN 0.177 nan 8.210 nan 0.000 0.448 34 P HA 0.124 nan 4.420 nan 0.000 0.272 34 P C 0.069 177.371 177.300 0.003 0.000 1.223 34 P CA -0.314 62.788 63.100 0.005 0.000 0.784 34 P CB 0.428 32.124 31.700 -0.006 0.000 0.923 35 N N -0.580 118.122 118.700 0.003 0.000 2.515 35 N HA -0.113 4.627 4.740 0.000 0.000 0.185 35 N C 0.930 176.438 175.510 -0.002 0.000 1.109 35 N CA 0.682 53.733 53.050 0.002 0.000 0.903 35 N CB -0.918 37.571 38.487 0.003 0.000 0.969 35 N HN 0.319 nan 8.380 nan 0.000 0.450 36 S N -2.407 113.289 115.700 -0.006 0.000 2.607 36 S HA 0.048 4.518 4.470 0.000 0.000 0.224 36 S C 0.549 175.143 174.600 -0.011 0.000 0.969 36 S CA -0.160 58.034 58.200 -0.009 0.000 0.927 36 S CB -0.427 62.764 63.200 -0.014 0.000 0.772 36 S HN 0.284 nan 8.310 nan 0.000 0.533 37 T N 0.930 115.479 114.554 -0.008 0.000 2.906 37 T HA 0.677 5.027 4.350 0.000 0.000 0.295 37 T C -0.634 174.065 174.700 -0.002 0.000 1.061 37 T CA -0.349 61.746 62.100 -0.009 0.000 1.000 37 T CB 1.563 70.423 68.868 -0.013 0.000 1.103 37 T HN 0.418 nan 8.240 nan 0.000 0.486 38 A N 3.001 125.820 122.820 -0.002 0.000 2.425 38 A HA 0.598 4.918 4.320 0.000 0.000 0.249 38 A C 0.244 177.833 177.584 0.007 0.000 1.084 38 A CA -0.279 51.760 52.037 0.002 0.000 0.781 38 A CB 0.196 19.197 19.000 0.001 0.000 1.019 38 A HN 0.777 nan 8.150 nan 0.000 0.490 39 R N 2.483 122.988 120.500 0.009 0.000 2.265 39 R HA 0.536 4.876 4.340 0.000 0.000 0.328 39 R C -1.454 174.854 176.300 0.013 0.000 0.969 39 R CA -0.300 55.808 56.100 0.014 0.000 0.832 39 R CB 0.422 30.731 30.300 0.014 0.000 1.139 39 R HN 0.716 nan 8.270 nan 0.000 0.457 40 I N 4.114 124.693 120.570 0.016 0.000 2.371 40 I HA 0.177 4.347 4.170 0.000 0.000 0.282 40 I C -0.119 176.008 176.117 0.017 0.000 1.031 40 I CA -0.628 60.680 61.300 0.013 0.000 1.180 40 I CB 1.322 39.328 38.000 0.010 0.000 1.336 40 I HN 0.541 nan 8.210 nan 0.000 0.467 44 L N 2.234 123.465 121.223 0.014 0.000 2.262 44 L HA 0.600 4.940 4.340 0.000 0.000 0.197 44 L C 0.806 177.682 176.870 0.009 0.000 1.073 44 L CA 2.377 57.223 54.840 0.010 0.000 0.800 44 L CB 0.393 42.457 42.059 0.008 0.000 0.987 44 L HN 1.026 nan 8.230 nan 0.000 0.470 45 T N -2.258 112.302 114.554 0.010 0.000 2.711 45 T HA 0.304 4.654 4.350 0.000 0.000 0.302 45 T C -1.625 173.081 174.700 0.009 0.000 1.373 45 T CA -0.648 61.457 62.100 0.008 0.000 1.000 45 T CB 1.012 69.883 68.868 0.006 0.000 1.483 45 T HN 0.051 nan 8.240 nan 0.000 0.499 46 Q N 0.889 120.693 119.800 0.006 0.000 2.262 46 Q HA 0.396 4.736 4.340 0.000 0.000 0.298 46 Q C 1.362 177.367 176.000 0.010 0.000 1.083 46 Q CA 1.927 57.734 55.803 0.006 0.000 0.962 46 Q CB -0.167 28.571 28.738 0.001 0.000 1.104 46 Q HN 1.188 nan 8.270 nan 0.000 0.376 47 G N 1.304 110.113 108.800 0.015 0.000 2.168 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 47 G C -0.192 174.721 174.900 0.022 0.000 0.977 47 G CA 0.133 45.246 45.100 0.021 0.000 0.659 47 G HN 0.514 nan 8.290 nan 0.000 0.533 48 V N 2.250 122.176 119.914 0.019 0.000 2.482 48 V HA 0.530 4.650 4.120 0.000 0.000 0.295 48 V C -1.833 174.271 176.094 0.017 0.000 1.026 48 V CA -1.424 60.886 62.300 0.016 0.000 0.856 48 V CB 2.431 34.261 31.823 0.011 0.000 1.001 48 V HN 0.186 nan 8.190 nan 0.000 0.424 49 P HA 0.247 nan 4.420 nan 0.000 0.276 49 P C -0.040 177.279 177.300 0.030 0.000 1.244 49 P CA -0.091 63.017 63.100 0.015 0.000 0.801 49 P CB 1.328 33.030 31.700 0.004 0.000 1.006 50 S N 1.992 117.712 115.700 0.033 0.000 2.600 50 S HA 0.224 4.694 4.470 0.000 0.000 0.265 50 S C 0.355 175.012 174.600 0.096 0.000 1.325 50 S CA -0.600 57.642 58.200 0.070 0.000 1.002 50 S CB -0.123 63.115 63.200 0.064 0.000 0.921 50 S HN 0.417 nan 8.310 nan 0.000 0.554 54 V N 0.761 120.588 119.914 -0.145 0.000 2.323 54 V HA -0.171 3.949 4.120 0.000 0.000 0.244 54 V C 2.071 178.048 176.094 -0.196 0.000 1.041 54 V CA 1.904 64.117 62.300 -0.144 0.000 1.025 54 V CB -0.275 31.474 31.823 -0.123 0.000 0.656 54 V HN 0.142 nan 8.190 nan 0.000 0.451 55 V N 0.864 120.573 119.914 -0.343 0.000 2.287 55 V HA -0.323 3.797 4.120 0.000 0.000 0.248 55 V C 2.408 178.412 176.094 -0.150 0.000 1.053 55 V CA 2.559 64.676 62.300 -0.305 0.000 1.027 55 V CB -0.698 30.842 31.823 -0.470 0.000 0.646 55 V HN 0.707 nan 8.190 nan 0.000 0.447 56 D N -0.003 120.249 120.400 -0.248 0.000 2.092 56 D HA -0.156 4.484 4.640 0.000 0.000 0.193 56 D C 2.009 178.298 176.300 -0.019 0.000 0.994 56 D CA 1.840 55.736 54.000 -0.174 0.000 0.828 56 D CB -0.225 40.423 40.800 -0.254 0.000 0.963 56 D HN 0.216 nan 8.370 nan 0.000 0.450 57 V N 0.005 119.889 119.914 -0.049 0.000 2.295 57 V HA -0.205 3.915 4.120 0.000 0.000 0.246 57 V C 2.760 178.849 176.094 -0.009 0.000 1.049 57 V CA 1.390 63.678 62.300 -0.020 0.000 1.024 57 V CB -0.470 31.336 31.823 -0.028 0.000 0.648 57 V HN 0.155 nan 8.190 nan 0.000 0.447 58 V N 1.060 120.961 119.914 -0.023 0.000 2.287 58 V HA -0.271 3.849 4.120 0.000 0.000 0.248 58 V C 2.676 178.773 176.094 0.005 0.000 1.053 58 V CA 2.631 64.923 62.300 -0.014 0.000 1.027 58 V CB -1.123 30.684 31.823 -0.027 0.000 0.646 58 V HN 0.837 nan 8.190 nan 0.000 0.447 59 T N -2.238 112.336 114.554 0.032 0.000 3.160 59 T HA -0.061 4.289 4.350 0.000 0.000 0.257 59 T C 1.741 176.453 174.700 0.021 0.000 1.147 59 T CA 0.517 62.642 62.100 0.042 0.000 1.064 59 T CB -0.326 68.603 68.868 0.102 0.000 0.949 59 T HN 0.443 nan 8.240 nan 0.000 0.526 60 R N 0.648 121.163 120.500 0.025 0.000 2.148 60 R HA 0.198 4.538 4.340 0.000 0.000 0.223 60 R C 1.275 177.561 176.300 -0.023 0.000 1.088 60 R CA 0.738 56.841 56.100 0.005 0.000 0.985 60 R CB 0.083 30.396 30.300 0.022 0.000 0.880 60 R HN 0.574 nan 8.270 nan 0.000 0.451 64 V N 2.744 122.651 119.914 -0.012 0.000 2.398 64 V HA 0.285 4.405 4.120 0.000 0.000 0.286 64 V C 1.195 177.287 176.094 -0.003 0.000 1.026 64 V CA -0.148 62.151 62.300 -0.001 0.000 0.868 64 V CB 1.635 33.454 31.823 -0.007 0.000 0.982 64 V HN 0.827 nan 8.190 nan 0.000 0.443 65 E N 3.917 124.125 120.200 0.013 0.000 2.473 65 E HA 0.552 4.902 4.350 0.000 0.000 0.204 65 E C 0.379 176.979 176.600 0.001 0.000 0.994 65 E CA 0.441 56.845 56.400 0.007 0.000 0.945 65 E CB 1.093 30.811 29.700 0.031 0.000 0.990 65 E HN 0.705 nan 8.360 nan 0.000 0.493 66 A N 0.401 123.223 122.820 0.002 0.000 2.608 66 A HA 0.762 5.082 4.320 0.000 0.000 0.292 66 A C -1.617 175.967 177.584 -0.000 0.000 1.066 66 A CA -0.347 51.687 52.037 -0.006 0.000 0.676 66 A CB 1.679 20.671 19.000 -0.012 0.000 1.277 66 A HN 0.304 nan 8.150 nan 0.000 0.413 67 A N 0.612 123.428 122.820 -0.007 0.000 2.422 67 A HA 0.802 5.122 4.320 0.000 0.000 0.302 67 A C -1.096 176.478 177.584 -0.017 0.000 1.041 67 A CA -0.336 51.709 52.037 0.013 0.000 0.708 67 A CB 0.828 19.851 19.000 0.038 0.000 1.257 67 A HN 0.881 nan 8.150 nan 0.000 0.414 68 I N 2.014 122.606 120.570 0.036 0.000 2.474 68 I HA 0.549 4.719 4.170 0.000 0.000 0.294 68 I C -0.715 175.521 176.117 0.199 0.000 1.005 68 I CA -0.458 60.871 61.300 0.047 0.000 1.113 68 I CB 1.800 39.829 38.000 0.049 0.000 1.289 68 I HN 0.534 nan 8.210 nan 0.000 0.436 69 L N 4.127 125.403 121.223 0.089 0.000 2.350 69 L HA 0.735 5.075 4.340 0.000 0.000 0.260 69 L C -0.051 176.901 176.870 0.137 0.000 1.015 69 L CA -0.955 53.955 54.840 0.117 0.000 0.821 69 L CB 2.035 44.111 42.059 0.029 0.000 1.370 69 L HN 0.643 nan 8.230 nan 0.000 0.416 70 A N 0.204 122.978 122.820 -0.076 0.000 2.450 70 A HA 0.306 4.626 4.320 0.000 0.000 0.255 70 A C 1.060 178.634 177.584 -0.016 0.000 1.096 70 A CA -0.085 51.905 52.037 -0.078 0.000 0.778 70 A CB 0.451 19.308 19.000 -0.238 0.000 1.031 70 A HN 0.853 nan 8.150 nan 0.000 0.494 71 T N 1.915 116.468 114.554 -0.001 0.000 2.737 71 T HA -0.163 4.187 4.350 0.000 0.000 0.269 71 T C 1.528 176.069 174.700 -0.265 0.000 1.040 71 T CA 2.387 64.425 62.100 -0.104 0.000 1.142 71 T CB -0.217 68.591 68.868 -0.099 0.000 0.861 71 T HN 0.821 nan 8.240 nan 0.000 0.456 72 E N 0.452 120.412 120.200 -0.399 0.000 2.267 72 E HA -0.010 4.340 4.350 0.000 0.000 0.197 72 E C 1.895 178.220 176.600 -0.459 0.000 0.998 72 E CA 0.364 56.399 56.400 -0.607 0.000 0.830 72 E CB -0.322 28.550 29.700 -1.379 0.000 0.751 72 E HN 0.495 nan 8.360 nan 0.000 0.491 73 I N 0.506 120.872 120.570 -0.341 0.000 2.394 73 I HA -0.312 3.858 4.170 0.000 0.000 0.251 73 I C 1.509 177.485 176.117 -0.234 0.000 1.136 73 I CA 1.135 62.324 61.300 -0.185 0.000 1.425 73 I CB 0.086 38.018 38.000 -0.113 0.000 1.079 73 I HN 0.074 nan 8.210 nan 0.000 0.425 74 K N 0.147 120.323 120.400 -0.373 0.000 2.009 74 K HA -0.213 4.107 4.320 0.000 0.000 0.210 74 K C 2.036 178.529 176.600 -0.178 0.000 1.049 74 K CA 1.406 57.454 56.287 -0.399 0.000 0.929 74 K CB -0.098 32.137 32.500 -0.441 0.000 0.714 74 K HN 0.328 nan 8.250 nan 0.000 0.440 75 Q N 0.273 119.977 119.800 -0.160 0.000 2.250 75 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 75 Q C 1.687 177.654 176.000 -0.056 0.000 0.941 75 Q CA 1.196 56.943 55.803 -0.093 0.000 0.872 75 Q CB 0.339 29.021 28.738 -0.094 0.000 0.965 75 Q HN 0.445 nan 8.270 nan 0.000 0.480 76 Q N -0.148 119.621 119.800 -0.050 0.000 2.384 76 Q HA 0.094 4.434 4.340 0.000 0.000 0.207 76 Q C 0.268 176.281 176.000 0.020 0.000 0.904 76 Q CA 0.077 55.886 55.803 0.010 0.000 0.933 76 Q CB 0.641 29.431 28.738 0.088 0.000 1.077 76 Q HN 0.050 nan 8.270 nan 0.000 0.522 77 N N -0.015 118.687 118.700 0.004 0.000 2.651 77 N HA 0.108 4.848 4.740 0.000 0.000 0.277 77 N C -2.327 173.203 175.510 0.034 0.000 1.787 77 N CA -1.348 51.706 53.050 0.007 0.000 0.818 77 N CB 0.915 39.397 38.487 -0.009 0.000 1.316 77 N HN -0.079 nan 8.380 nan 0.000 0.503 78 P HA -0.118 nan 4.420 nan 0.000 0.218 78 P C 1.161 178.519 177.300 0.097 0.000 1.149 78 P CA 1.095 64.249 63.100 0.090 0.000 0.817 78 P CB 0.741 32.472 31.700 0.053 0.000 0.785 79 Q N -0.453 119.380 119.800 0.056 0.000 2.061 79 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 79 Q C 2.281 178.314 176.000 0.056 0.000 0.984 79 Q CA 1.308 57.138 55.803 0.045 0.000 0.846 79 Q CB -0.990 27.765 28.738 0.028 0.000 0.902 79 Q HN 0.151 nan 8.270 nan 0.000 0.421 80 L N -0.517 120.739 121.223 0.054 0.000 2.072 80 L HA -0.176 4.164 4.340 0.000 0.000 0.205 80 L C 2.306 179.241 176.870 0.110 0.000 1.079 80 L CA 1.701 56.573 54.840 0.055 0.000 0.752 80 L CB -0.462 41.582 42.059 -0.025 0.000 0.906 80 L HN 0.402 nan 8.230 nan 0.000 0.436 81 H N -0.405 118.676 119.070 0.020 0.000 2.289 81 H HA -0.277 4.279 4.556 0.000 0.000 0.296 81 H C 2.119 177.498 175.328 0.084 0.000 1.091 81 H CA 2.183 58.266 56.048 0.058 0.000 1.274 81 H CB 0.123 29.914 29.762 0.049 0.000 1.364 81 H HN 0.577 nan 8.280 nan 0.000 0.490 82 E N -0.346 119.826 120.200 -0.046 0.000 2.038 82 E HA -0.160 4.190 4.350 0.000 0.000 0.195 82 E C 2.115 178.698 176.600 -0.028 0.000 1.000 82 E CA 1.991 58.332 56.400 -0.098 0.000 0.803 82 E CB -0.007 29.680 29.700 -0.021 0.000 0.750 82 E HN 0.461 nan 8.360 nan 0.000 0.448 83 T N 1.530 116.104 114.554 0.034 0.000 2.759 83 T HA -0.189 4.161 4.350 0.000 0.000 0.269 83 T C 1.760 176.529 174.700 0.114 0.000 1.042 83 T CA 1.259 63.400 62.100 0.069 0.000 1.140 83 T CB -0.249 68.666 68.868 0.079 0.000 0.864 83 T HN 0.135 nan 8.240 nan 0.000 0.455 84 L N 0.597 121.903 121.223 0.139 0.000 2.072 84 L HA 0.168 4.508 4.340 0.000 0.000 0.205 84 L C 2.144 179.102 176.870 0.146 0.000 1.079 84 L CA 1.415 56.382 54.840 0.211 0.000 0.752 84 L CB -0.627 41.607 42.059 0.291 0.000 0.906 84 L HN 0.224 nan 8.230 nan 0.000 0.436 85 L N -1.031 120.212 121.223 0.033 0.000 2.046 85 L HA -0.226 4.114 4.340 0.000 0.000 0.208 85 L C 2.335 179.216 176.870 0.019 0.000 1.077 85 L CA 1.794 56.629 54.840 -0.009 0.000 0.747 85 L CB -0.910 41.072 42.059 -0.128 0.000 0.896 85 L HN 0.304 nan 8.230 nan 0.000 0.432 86 T N -2.198 112.376 114.554 0.033 0.000 2.746 86 T HA -0.262 4.088 4.350 0.000 0.000 0.267 86 T C 1.791 176.538 174.700 0.078 0.000 1.039 86 T CA 1.689 63.816 62.100 0.045 0.000 1.142 86 T CB -0.316 68.582 68.868 0.050 0.000 0.866 86 T HN 0.427 nan 8.240 nan 0.000 0.444 87 H N 1.105 120.191 119.070 0.026 0.000 2.321 87 H HA 0.086 4.642 4.556 0.000 0.000 0.300 87 H C 1.994 177.340 175.328 0.031 0.000 1.087 87 H CA 1.334 57.401 56.048 0.031 0.000 1.319 87 H CB -0.610 29.175 29.762 0.039 0.000 1.379 87 H HN 0.252 nan 8.280 nan 0.000 0.501 88 L N 0.178 121.354 121.223 -0.079 0.000 2.131 88 L HA -0.135 4.205 4.340 0.000 0.000 0.210 88 L C 2.636 179.450 176.870 -0.094 0.000 1.092 88 L CA 1.687 56.455 54.840 -0.121 0.000 0.759 88 L CB -0.439 41.615 42.059 -0.009 0.000 0.903 88 L HN 0.484 nan 8.230 nan 0.000 0.435 89 E N 0.118 120.289 120.200 -0.049 0.000 2.072 89 E HA -0.263 4.087 4.350 0.000 0.000 0.191 89 E C 2.159 178.735 176.600 -0.039 0.000 0.985 89 E CA 1.234 57.615 56.400 -0.031 0.000 0.801 89 E CB 0.071 29.765 29.700 -0.010 0.000 0.750 89 E HN 0.539 nan 8.360 nan 0.000 0.452 90 Q N 0.058 119.826 119.800 -0.053 0.000 2.119 90 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 90 Q C 2.266 178.239 176.000 -0.045 0.000 0.972 90 Q CA 0.971 56.751 55.803 -0.038 0.000 0.847 90 Q CB -0.040 28.689 28.738 -0.015 0.000 0.903 90 Q HN 0.246 nan 8.270 nan 0.000 0.433 91 L N 1.341 122.477 121.223 -0.145 0.000 2.017 91 L HA -0.260 4.080 4.340 0.000 0.000 0.208 91 L C 2.465 179.308 176.870 -0.045 0.000 1.073 91 L CA 2.108 56.870 54.840 -0.130 0.000 0.745 91 L CB -0.669 41.221 42.059 -0.283 0.000 0.894 91 L HN 0.288 nan 8.230 nan 0.000 0.432 92 Q N -1.388 118.381 119.800 -0.052 0.000 2.124 92 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 92 Q C 2.035 178.036 176.000 0.003 0.000 0.977 92 Q CA 1.925 57.713 55.803 -0.025 0.000 0.850 92 Q CB -0.607 28.115 28.738 -0.026 0.000 0.901 92 Q HN 0.657 nan 8.270 nan 0.000 0.429 93 Q N -0.173 119.633 119.800 0.011 0.000 2.050 93 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 93 Q C 2.223 178.267 176.000 0.074 0.000 0.980 93 Q CA 1.523 57.341 55.803 0.025 0.000 0.840 93 Q CB -0.227 28.516 28.738 0.009 0.000 0.898 93 Q HN 0.530 nan 8.270 nan 0.000 0.424 94 H N 0.962 120.012 119.070 -0.032 0.000 2.387 94 H HA -0.097 4.459 4.556 0.000 0.000 0.299 94 H C 1.640 176.955 175.328 -0.021 0.000 1.099 94 H CA 1.686 57.720 56.048 -0.024 0.000 1.315 94 H CB 0.199 29.945 29.762 -0.027 0.000 1.380 94 H HN 0.278 nan 8.280 nan 0.000 0.513 95 Q N -1.090 118.746 119.800 0.060 0.000 2.311 95 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 95 Q C 1.083 177.086 176.000 0.006 0.000 0.954 95 Q CA 0.594 56.386 55.803 -0.020 0.000 0.885 95 Q CB 0.476 29.187 28.738 -0.045 0.000 0.963 95 Q HN 0.684 nan 8.270 nan 0.000 0.471 96 G N 2.257 111.071 108.800 0.023 0.000 2.160 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 96 G C -0.180 174.718 174.900 -0.004 0.000 1.022 96 G CA 0.491 45.599 45.100 0.013 0.000 0.741 96 G HN 0.452 nan 8.290 nan 0.000 0.508 97 N N -1.249 117.444 118.700 -0.011 0.000 3.283 97 N HA 0.773 5.513 4.740 0.000 0.000 0.338 97 N C -0.803 174.695 175.510 -0.020 0.000 1.517 97 N CA -0.039 52.998 53.050 -0.022 0.000 0.733 97 N CB 1.364 39.831 38.487 -0.033 0.000 1.797 97 N HN 0.385 nan 8.380 nan 0.000 0.637 98 T N 0.021 114.560 114.554 -0.024 0.000 2.864 98 T HA 0.514 4.864 4.350 0.000 0.000 0.299 98 T C -0.724 173.965 174.700 -0.020 0.000 1.011 98 T CA -0.677 61.412 62.100 -0.019 0.000 0.975 98 T CB -0.406 68.453 68.868 -0.015 0.000 0.962 98 T HN 0.410 nan 8.240 nan 0.000 0.448 99 I N 5.247 125.806 120.570 -0.018 0.000 2.396 99 I HA 0.258 4.428 4.170 0.000 0.000 0.289 99 I C 0.657 176.768 176.117 -0.010 0.000 1.056 99 I CA -0.394 60.896 61.300 -0.016 0.000 1.365 99 I CB 0.779 38.767 38.000 -0.019 0.000 1.407 99 I HN 0.438 nan 8.210 nan 0.000 0.509 100 K N 6.941 127.334 120.400 -0.012 0.000 2.297 100 K HA 0.476 4.796 4.320 0.000 0.000 0.286 100 K C -0.797 175.788 176.600 -0.025 0.000 1.053 100 K CA -0.377 55.903 56.287 -0.011 0.000 0.940 100 K CB 1.061 33.554 32.500 -0.012 0.000 1.019 100 K HN 0.389 nan 8.250 nan 0.000 0.475 101 I N 2.121 122.672 120.570 -0.031 0.000 2.377 101 I HA 0.158 4.328 4.170 0.000 0.000 0.293 101 I C -0.032 175.992 176.117 -0.155 0.000 0.987 101 I CA 0.038 61.277 61.300 -0.102 0.000 1.185 101 I CB 1.826 39.777 38.000 -0.082 0.000 1.341 101 I HN 0.644 nan 8.210 nan 0.000 0.455 102 S N 4.230 119.767 115.700 -0.271 0.000 2.627 102 S HA 0.758 5.228 4.470 0.000 0.000 0.283 102 S C -1.345 172.989 174.600 -0.443 0.000 1.127 102 S CA -0.858 57.202 58.200 -0.234 0.000 0.863 102 S CB 1.452 64.619 63.200 -0.055 0.000 1.121 102 S HN 0.335 nan 8.310 nan 0.000 0.479 103 Y N 0.516 120.850 120.300 0.058 0.000 2.391 103 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 103 Y C 0.626 176.554 175.900 0.047 0.000 0.965 103 Y CA -0.498 57.631 58.100 0.047 0.000 1.067 103 Y CB 2.471 40.933 38.460 0.004 0.000 1.199 103 Y HN 1.030 nan 8.280 nan 0.000 0.450 104 T N -2.496 112.178 114.554 0.200 0.000 2.864 104 T HA 0.561 4.911 4.350 0.000 0.000 0.289 104 T C -0.075 174.701 174.700 0.126 0.000 1.082 104 T CA -1.004 61.182 62.100 0.144 0.000 1.009 104 T CB 1.269 70.216 68.868 0.133 0.000 1.234 104 T HN 0.611 nan 8.240 nan 0.000 0.526 105 T N -1.038 113.570 114.554 0.090 0.000 2.903 105 T HA 0.121 4.471 4.350 0.000 0.000 0.314 105 T C 1.074 175.854 174.700 0.132 0.000 1.078 105 T CA 0.212 62.356 62.100 0.073 0.000 1.114 105 T CB 0.295 69.197 68.868 0.057 0.000 0.987 105 T HN 0.869 nan 8.240 nan 0.000 0.548 106 H N 0.597 119.671 119.070 0.007 0.000 2.387 106 H HA -0.072 4.484 4.556 0.000 0.000 0.299 106 H C 2.043 177.474 175.328 0.171 0.000 1.099 106 H CA 2.245 58.332 56.048 0.064 0.000 1.315 106 H CB -0.151 29.625 29.762 0.023 0.000 1.380 106 H HN 0.784 nan 8.280 nan 0.000 0.513 107 E N 0.066 120.323 120.200 0.095 0.000 2.085 107 E HA -0.207 4.143 4.350 0.000 0.000 0.194 107 E C 2.259 178.871 176.600 0.020 0.000 0.994 107 E CA 1.464 57.887 56.400 0.038 0.000 0.801 107 E CB -0.214 29.523 29.700 0.062 0.000 0.743 107 E HN 0.501 nan 8.360 nan 0.000 0.453 108 Q N -0.841 118.991 119.800 0.054 0.000 2.123 108 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 108 Q C 1.959 177.984 176.000 0.042 0.000 0.966 108 Q CA 1.213 57.041 55.803 0.042 0.000 0.845 108 Q CB -0.636 28.133 28.738 0.051 0.000 0.907 108 Q HN 0.387 nan 8.270 nan 0.000 0.439 109 F N 0.930 120.837 119.950 -0.072 0.000 2.069 109 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 109 F C 1.818 177.552 175.800 -0.110 0.000 1.113 109 F CA 1.919 59.874 58.000 -0.075 0.000 1.214 109 F CB -0.037 38.926 39.000 -0.062 0.000 0.978 109 F HN 0.026 nan 8.300 nan 0.000 0.474 110 K N 0.214 120.639 120.400 0.041 0.000 2.063 110 K HA -0.227 4.093 4.320 0.000 0.000 0.208 110 K C 2.103 178.649 176.600 -0.092 0.000 1.048 110 K CA 1.927 58.191 56.287 -0.039 0.000 0.928 110 K CB -0.207 32.250 32.500 -0.071 0.000 0.713 110 K HN 0.245 nan 8.250 nan 0.000 0.442 111 K N 0.706 121.060 120.400 -0.075 0.000 2.063 111 K HA -0.107 4.213 4.320 0.000 0.000 0.208 111 K C 2.019 178.553 176.600 -0.111 0.000 1.048 111 K CA 1.183 57.427 56.287 -0.071 0.000 0.928 111 K CB -0.104 32.369 32.500 -0.045 0.000 0.713 111 K HN 0.082 nan 8.250 nan 0.000 0.442 112 L N 0.800 121.922 121.223 -0.168 0.000 2.131 112 L HA -0.186 4.154 4.340 0.000 0.000 0.210 112 L C 2.567 179.297 176.870 -0.233 0.000 1.092 112 L CA 1.560 56.277 54.840 -0.205 0.000 0.759 112 L CB -1.006 40.898 42.059 -0.257 0.000 0.903 112 L HN 0.423 nan 8.230 nan 0.000 0.435 113 T N -2.810 111.572 114.554 -0.287 0.000 2.881 113 T HA -0.126 4.224 4.350 0.000 0.000 0.270 113 T C 1.874 176.507 174.700 -0.111 0.000 1.068 113 T CA 0.864 62.837 62.100 -0.211 0.000 1.131 113 T CB -0.313 68.455 68.868 -0.166 0.000 0.871 113 T HN 0.323 nan 8.240 nan 0.000 0.479 114 A N 1.888 124.653 122.820 -0.092 0.000 2.070 114 A HA -0.056 4.264 4.320 0.000 0.000 0.220 114 A C 1.926 179.477 177.584 -0.054 0.000 1.159 114 A CA 1.448 53.451 52.037 -0.057 0.000 0.656 114 A CB -0.409 18.563 19.000 -0.046 0.000 0.800 114 A HN 0.529 nan 8.150 nan 0.000 0.453 115 D N -0.326 120.032 120.400 -0.070 0.000 2.349 115 D HA 0.071 4.711 4.640 0.000 0.000 0.214 115 D C 0.943 177.208 176.300 -0.058 0.000 1.063 115 D CA 0.714 54.678 54.000 -0.060 0.000 0.847 115 D CB 0.105 40.865 40.800 -0.067 0.000 0.933 115 D HN 0.521 nan 8.370 nan 0.000 0.513 116 S N 0.102 115.764 115.700 -0.064 0.000 2.624 116 S HA 0.109 4.579 4.470 0.000 0.000 0.263 116 S C 1.259 175.839 174.600 -0.033 0.000 1.287 116 S CA -0.468 57.700 58.200 -0.053 0.000 0.990 116 S CB 1.839 65.004 63.200 -0.059 0.000 0.950 116 S HN -0.143 nan 8.310 nan 0.000 0.561 117 Q N 0.298 120.084 119.800 -0.025 0.000 2.187 117 Q HA 0.305 4.645 4.340 0.000 0.000 0.199 117 Q C 0.681 176.675 176.000 -0.010 0.000 0.957 117 Q CA 1.166 56.960 55.803 -0.015 0.000 0.857 117 Q CB -0.280 28.451 28.738 -0.010 0.000 0.929 117 Q HN 0.890 nan 8.270 nan 0.000 0.453 118 A N -0.473 122.342 122.820 -0.008 0.000 2.608 118 A HA 0.563 4.883 4.320 0.000 0.000 0.292 118 A C -1.411 176.176 177.584 0.005 0.000 1.066 118 A CA -0.626 51.411 52.037 -0.001 0.000 0.676 118 A CB 1.469 20.470 19.000 0.002 0.000 1.277 118 A HN -0.075 nan 8.150 nan 0.000 0.413 119 V N 1.825 121.748 119.914 0.015 0.000 2.409 119 V HA 0.414 4.534 4.120 0.000 0.000 0.291 119 V C -0.424 175.691 176.094 0.036 0.000 1.020 119 V CA -0.144 62.176 62.300 0.034 0.000 0.848 119 V CB 1.203 33.052 31.823 0.044 0.000 0.990 119 V HN 0.646 nan 8.190 nan 0.000 0.430 120 I N 5.174 125.767 120.570 0.039 0.000 2.297 120 I HA 0.430 4.600 4.170 0.000 0.000 0.291 120 I C 0.557 176.704 176.117 0.051 0.000 1.033 120 I CA -0.229 61.090 61.300 0.031 0.000 1.253 120 I CB 0.768 38.776 38.000 0.013 0.000 1.396 120 I HN 0.540 nan 8.210 nan 0.000 0.476 121 R N 5.604 126.133 120.500 0.049 0.000 2.234 121 R HA 0.333 4.673 4.340 0.000 0.000 0.324 121 R C 0.113 176.446 176.300 0.055 0.000 1.054 121 R CA -0.211 55.926 56.100 0.062 0.000 0.912 121 R CB 0.992 31.322 30.300 0.051 0.000 1.030 121 R HN 0.810 nan 8.270 nan 0.000 0.455 122 S N 2.137 117.884 115.700 0.079 0.000 2.730 122 S HA 0.364 4.834 4.470 0.000 0.000 0.284 122 S C 0.951 175.591 174.600 0.066 0.000 1.153 122 S CA -0.456 57.787 58.200 0.072 0.000 0.995 122 S CB 1.737 65.002 63.200 0.109 0.000 1.058 122 S HN 0.680 nan 8.310 nan 0.000 0.552 123 G N -0.614 108.218 108.800 0.055 0.000 3.088 123 G HA2 0.160 4.120 3.960 0.000 0.000 0.212 123 G HA3 0.160 4.120 3.960 0.000 0.000 0.212 123 G C 0.211 175.138 174.900 0.044 0.000 1.173 123 G CA -0.246 44.879 45.100 0.041 0.000 0.779 123 G HN 0.755 nan 8.290 nan 0.000 0.540 124 E N -0.384 119.859 120.200 0.072 0.000 2.415 124 E HA 0.165 4.515 4.350 0.000 0.000 0.263 124 E C 0.653 177.261 176.600 0.013 0.000 0.995 124 E CA -0.017 56.420 56.400 0.062 0.000 0.915 124 E CB 0.455 30.227 29.700 0.120 0.000 0.951 124 E HN 0.046 nan 8.360 nan 0.000 0.449 125 C N 3.452 122.746 119.300 -0.010 0.000 3.070 125 C HA 0.191 4.651 4.460 0.000 0.000 0.280 125 C C 0.610 175.559 174.990 -0.067 0.000 1.264 125 C CA 0.390 59.386 59.018 -0.037 0.000 1.690 125 C CB -1.185 26.540 27.740 -0.026 0.000 2.049 125 C HN 0.786 nan 8.230 nan 0.000 0.636 126 S N 2.202 117.860 115.700 -0.070 0.000 2.596 126 S HA 0.357 4.827 4.470 0.000 0.000 0.260 126 S C -2.900 171.609 174.600 -0.152 0.000 1.336 126 S CA -0.515 57.630 58.200 -0.092 0.000 0.993 126 S CB -0.163 62.992 63.200 -0.075 0.000 0.923 126 S HN 0.176 nan 8.310 nan 0.000 0.567 127 P HA 0.314 nan 4.420 nan 0.000 0.280 127 P C -0.828 176.338 177.300 -0.223 0.000 1.244 127 P CA -0.179 62.742 63.100 -0.298 0.000 0.784 127 P CB -0.290 31.294 31.700 -0.193 0.000 0.913 128 Y N -0.226 119.937 120.300 -0.229 0.000 3.825 128 Y HA -0.234 4.316 4.550 0.000 0.000 0.221 128 Y C 0.904 176.622 175.900 -0.303 0.000 1.195 128 Y CA 0.604 58.537 58.100 -0.278 0.000 1.699 128 Y CB -2.642 35.650 38.460 -0.280 0.000 1.531 128 Y HN 0.448 nan 8.280 nan 0.000 0.640 129 A N 0.962 123.630 122.820 -0.252 0.000 3.063 129 A HA 0.530 4.850 4.320 0.000 0.000 0.263 129 A C 0.141 177.492 177.584 -0.387 0.000 1.736 129 A CA -0.041 51.662 52.037 -0.557 0.000 1.408 129 A CB -0.671 18.005 19.000 -0.539 0.000 1.108 129 A HN 0.516 nan 8.150 nan 0.000 0.621 130 N N -0.740 117.852 118.700 -0.179 0.000 2.310 130 N HA 0.554 5.294 4.740 0.000 0.000 0.292 130 N C -1.422 174.274 175.510 0.310 0.000 1.049 130 N CA -0.491 52.663 53.050 0.173 0.000 0.849 130 N CB 2.833 41.364 38.487 0.075 0.000 1.532 130 N HN 0.150 nan 8.380 nan 0.000 0.479 131 V N 2.755 123.015 119.914 0.576 0.000 2.841 131 V HA 0.544 4.664 4.120 0.000 0.000 0.310 131 V C -1.280 175.054 176.094 0.401 0.000 1.090 131 V CA -0.690 61.914 62.300 0.507 0.000 0.930 131 V CB 1.636 33.721 31.823 0.436 0.000 1.014 131 V HN 0.615 nan 8.190 nan 0.000 0.425 132 I N 7.038 127.788 120.570 0.299 0.000 2.304 132 I HA 0.373 4.543 4.170 0.000 0.000 0.291 132 I C -0.460 175.696 176.117 0.065 0.000 1.018 132 I CA -0.328 61.017 61.300 0.074 0.000 1.260 132 I CB 1.253 39.190 38.000 -0.106 0.000 1.390 132 I HN 0.364 nan 8.210 nan 0.000 0.475 133 L N 6.228 127.479 121.223 0.046 0.000 2.289 133 L HA 0.418 4.758 4.340 0.000 0.000 0.285 133 L C -0.594 176.281 176.870 0.008 0.000 1.049 133 L CA -0.530 54.330 54.840 0.032 0.000 0.804 133 L CB 1.419 43.497 42.059 0.032 0.000 1.195 133 L HN 0.627 nan 8.230 nan 0.000 0.428 134 C N 2.901 122.204 119.300 0.006 0.000 2.319 134 C HA 0.663 5.123 4.460 0.000 0.000 0.335 134 C C 0.873 175.877 174.990 0.023 0.000 1.274 134 C CA -1.025 57.993 59.018 0.000 0.000 1.806 134 C CB 0.709 28.441 27.740 -0.012 0.000 2.329 134 C HN 0.862 nan 8.230 nan 0.000 0.524 135 A N 2.850 125.691 122.820 0.034 0.000 2.409 135 A HA 0.717 5.037 4.320 0.000 0.000 0.262 135 A C 0.484 178.162 177.584 0.157 0.000 1.113 135 A CA 0.346 52.425 52.037 0.069 0.000 0.790 135 A CB -0.091 18.948 19.000 0.066 0.000 1.046 135 A HN 1.446 nan 8.150 nan 0.000 0.496 136 G N 0.008 108.886 108.800 0.130 0.000 2.616 136 G HA2 0.642 4.602 3.960 0.000 0.000 0.294 136 G HA3 0.642 4.602 3.960 0.000 0.000 0.294 136 G C -1.005 173.900 174.900 0.009 0.000 1.489 136 G CA 0.183 45.372 45.100 0.148 0.000 0.836 136 G HN 1.940 nan 8.290 nan 0.000 0.527 137 V N -2.105 117.773 119.914 -0.061 0.000 3.102 137 V HA 0.901 5.021 4.120 0.000 0.000 0.312 137 V C 0.180 176.215 176.094 -0.098 0.000 1.135 137 V CA -0.943 61.332 62.300 -0.042 0.000 1.022 137 V CB 1.404 33.237 31.823 0.018 0.000 1.056 137 V HN 0.847 nan 8.190 nan 0.000 0.436 138 T N 3.315 117.833 114.554 -0.060 0.000 2.907 138 T HA 0.507 4.857 4.350 0.000 0.000 0.298 138 T C -0.229 174.543 174.700 0.119 0.000 1.017 138 T CA 0.258 62.312 62.100 -0.076 0.000 1.118 138 T CB 0.125 68.966 68.868 -0.044 0.000 0.948 138 T HN 0.442 nan 8.240 nan 0.000 0.531 139 F N 0.000 119.907 119.950 -0.071 0.000 2.286 139 F HA 0.000 4.527 4.527 0.000 0.000 0.279 139 F CA 0.000 57.961 58.000 -0.064 0.000 1.383 139 F CB 0.000 38.964 39.000 -0.061 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574