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 9atc_1_B DATA FIRST_RESID 8 DATA SEQUENCE QVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 8 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 8 Q CB 0.000 nan 28.738 nan 0.000 1.108 9 V N 1.862 121.774 119.914 -0.003 0.000 3.061 9 V HA 0.558 4.679 4.120 0.002 0.000 0.306 9 V C 0.809 176.899 176.094 -0.008 0.000 1.118 9 V CA 0.671 62.969 62.300 -0.003 0.000 1.231 9 V CB -0.705 31.118 31.823 0.000 0.000 0.956 9 V HN 1.389 nan 8.190 nan 0.000 0.499 10 E N 2.199 122.395 120.200 -0.006 0.000 3.025 10 E HA 0.489 4.840 4.350 0.002 0.000 0.248 10 E C 0.250 176.844 176.600 -0.010 0.000 0.938 10 E CA 0.732 57.127 56.400 -0.008 0.000 0.958 10 E CB -0.412 29.285 29.700 -0.005 0.000 0.898 10 E HN 2.707 nan 8.360 nan 0.000 0.537 11 A N 0.739 123.550 122.820 -0.014 0.000 2.605 11 A HA 0.797 5.118 4.320 0.002 0.000 0.294 11 A C 0.203 177.774 177.584 -0.021 0.000 1.062 11 A CA -0.180 51.846 52.037 -0.019 0.000 0.682 11 A CB 0.513 19.498 19.000 -0.025 0.000 1.278 11 A HN 2.214 nan 8.150 nan 0.000 0.410 12 I N 1.466 122.022 120.570 -0.023 0.000 2.752 12 I HA 0.475 4.646 4.170 0.002 0.000 0.287 12 I C 0.789 176.885 176.117 -0.034 0.000 1.188 12 I CA 0.275 61.559 61.300 -0.026 0.000 1.427 12 I CB -0.463 37.522 38.000 -0.026 0.000 1.365 12 I HN 0.859 nan 8.210 nan 0.000 0.585 13 K N 3.950 124.331 120.400 -0.032 0.000 2.401 13 K HA 0.537 4.858 4.320 0.002 0.000 0.278 13 K C 0.357 176.927 176.600 -0.049 0.000 1.018 13 K CA -0.347 55.917 56.287 -0.039 0.000 0.981 13 K CB 0.438 32.919 32.500 -0.031 0.000 0.933 13 K HN 1.146 nan 8.250 nan 0.000 0.477 14 R N 0.436 120.896 120.500 -0.067 0.000 1.282 14 R HA -0.129 4.212 4.340 0.002 0.000 0.415 14 R C -0.491 175.750 176.300 -0.099 0.000 1.333 14 R CA 1.593 57.638 56.100 -0.093 0.000 1.160 14 R CB -1.327 28.927 30.300 -0.077 0.000 3.395 14 R HN 1.347 nan 8.270 nan 0.000 0.494 15 G N 1.319 110.032 108.800 -0.145 0.000 2.351 15 G HA2 0.338 4.299 3.960 0.002 0.000 0.279 15 G HA3 0.338 4.299 3.960 0.002 0.000 0.279 15 G C -1.398 173.383 174.900 -0.197 0.000 1.297 15 G CA -0.270 44.742 45.100 -0.147 0.000 0.886 15 G HN 0.775 nan 8.290 nan 0.000 0.493 16 T N 0.886 115.355 114.554 -0.141 0.000 2.758 16 T HA 0.564 4.915 4.350 0.002 0.000 0.285 16 T C 0.059 174.711 174.700 -0.080 0.000 0.981 16 T CA -0.318 61.708 62.100 -0.123 0.000 0.965 16 T CB 1.515 70.350 68.868 -0.056 0.000 0.927 16 T HN 0.745 nan 8.240 nan 0.000 0.448 17 V N 4.944 124.811 119.914 -0.080 0.000 2.461 17 V HA 0.406 4.527 4.120 0.002 0.000 0.275 17 V C -0.010 176.045 176.094 -0.064 0.000 1.047 17 V CA -0.727 61.531 62.300 -0.070 0.000 0.955 17 V CB 0.407 32.185 31.823 -0.075 0.000 0.988 17 V HN 0.730 nan 8.190 nan 0.000 0.471 18 I N 3.613 124.146 120.570 -0.061 0.000 2.377 18 I HA 0.684 4.855 4.170 0.002 0.000 0.293 18 I C 0.347 176.412 176.117 -0.087 0.000 0.987 18 I CA 0.340 61.605 61.300 -0.059 0.000 1.185 18 I CB 1.543 39.519 38.000 -0.040 0.000 1.341 18 I HN 0.814 nan 8.210 nan 0.000 0.455 19 D N 1.597 121.925 120.400 -0.121 0.000 2.531 19 D HA 0.542 5.183 4.640 0.002 0.000 0.244 19 D C 0.173 176.385 176.300 -0.146 0.000 1.090 19 D CA -0.610 53.244 54.000 -0.242 0.000 0.989 19 D CB 0.632 41.124 40.800 -0.513 0.000 1.433 19 D HN 0.898 nan 8.370 nan 0.000 0.492 20 H N -1.706 117.375 119.070 0.019 0.000 3.010 20 H HA -0.169 4.388 4.556 0.002 0.000 0.272 20 H C 0.294 175.641 175.328 0.031 0.000 1.151 20 H CA 0.230 56.291 56.048 0.023 0.000 1.159 20 H CB -1.598 28.176 29.762 0.020 0.000 1.295 20 H HN 0.580 nan 8.280 nan 0.000 0.344 21 I N 1.837 122.476 120.570 0.115 0.000 2.989 21 I HA -0.105 4.067 4.170 0.002 0.000 0.311 21 I C -1.474 174.703 176.117 0.100 0.000 1.221 21 I CA -0.320 61.040 61.300 0.100 0.000 1.449 21 I CB 0.111 38.157 38.000 0.078 0.000 1.325 21 I HN -0.005 nan 8.210 nan 0.000 0.557 22 P HA 0.061 nan 4.420 nan 0.000 0.274 22 P C -0.867 176.479 177.300 0.076 0.000 1.264 22 P CA -0.484 62.666 63.100 0.082 0.000 0.795 22 P CB 0.414 32.163 31.700 0.083 0.000 1.064 23 A N 1.288 124.145 122.820 0.062 0.000 2.532 23 A HA -0.071 4.250 4.320 0.002 0.000 0.269 23 A C 0.308 177.929 177.584 0.060 0.000 1.079 23 A CA 0.528 52.597 52.037 0.054 0.000 0.800 23 A CB -1.591 17.434 19.000 0.042 0.000 1.000 23 A HN 0.634 nan 8.150 nan 0.000 0.522 24 Q N 0.162 119.998 119.800 0.061 0.000 2.481 24 Q HA -0.225 4.116 4.340 0.002 0.000 0.272 24 Q C 0.373 176.428 176.000 0.092 0.000 1.157 24 Q CA 1.440 57.283 55.803 0.067 0.000 0.935 24 Q CB -1.813 26.955 28.738 0.050 0.000 1.338 24 Q HN 0.756 nan 8.270 nan 0.000 0.494 25 I N -2.180 118.450 120.570 0.101 0.000 5.537 25 I HA 0.473 4.644 4.170 0.002 0.000 0.170 25 I C 2.307 178.494 176.117 0.117 0.000 1.303 25 I CA 1.126 62.493 61.300 0.113 0.000 1.660 25 I CB -1.135 36.939 38.000 0.124 0.000 1.514 25 I HN 0.381 nan 8.210 nan 0.000 0.594 26 G N 0.701 109.557 108.800 0.094 0.000 3.163 26 G HA2 -0.409 3.552 3.960 0.002 0.000 0.227 26 G HA3 -0.409 3.552 3.960 0.002 0.000 0.227 26 G C 1.184 176.149 174.900 0.109 0.000 1.300 26 G CA 1.129 46.283 45.100 0.091 0.000 0.867 26 G HN 0.478 nan 8.290 nan 0.000 0.533 27 F N 2.256 122.212 119.950 0.010 0.000 2.128 27 F HA 0.223 4.751 4.527 0.002 0.000 0.295 27 F C 2.709 178.504 175.800 -0.010 0.000 1.100 27 F CA 2.388 60.389 58.000 0.001 0.000 1.260 27 F CB -0.428 38.572 39.000 0.000 0.000 1.009 27 F HN 0.268 nan 8.300 nan 0.000 0.476 28 K N 0.320 120.709 120.400 -0.019 0.000 2.059 28 K HA -0.227 4.094 4.320 0.002 0.000 0.212 28 K C 2.105 178.583 176.600 -0.205 0.000 1.050 28 K CA 2.153 58.364 56.287 -0.127 0.000 0.927 28 K CB -0.628 31.862 32.500 -0.015 0.000 0.714 28 K HN 0.347 nan 8.250 nan 0.000 0.447 29 L N 0.625 121.780 121.223 -0.113 0.000 2.093 29 L HA -0.190 4.151 4.340 0.002 0.000 0.208 29 L C 2.865 179.714 176.870 -0.034 0.000 1.085 29 L CA 0.973 55.787 54.840 -0.043 0.000 0.755 29 L CB -0.802 41.276 42.059 0.032 0.000 0.904 29 L HN 0.223 nan 8.230 nan 0.000 0.435 30 L N -2.545 118.608 121.223 -0.117 0.000 2.275 30 L HA -0.109 4.233 4.340 0.002 0.000 0.215 30 L C 2.552 179.273 176.870 -0.249 0.000 1.119 30 L CA 2.359 57.110 54.840 -0.148 0.000 0.790 30 L CB -1.314 40.642 42.059 -0.172 0.000 0.919 30 L HN 0.256 nan 8.230 nan 0.000 0.443 31 S N -0.684 114.792 115.700 -0.374 0.000 2.362 31 S HA 0.014 4.485 4.470 0.002 0.000 0.221 31 S C 2.009 176.442 174.600 -0.280 0.000 1.032 31 S CA 1.220 59.202 58.200 -0.364 0.000 0.973 31 S CB -0.151 62.800 63.200 -0.415 0.000 0.849 31 S HN 0.534 nan 8.310 nan 0.000 0.465 32 L N 0.230 121.241 121.223 -0.353 0.000 2.131 32 L HA 0.240 4.581 4.340 0.002 0.000 0.206 32 L C 1.354 177.867 176.870 -0.595 0.000 1.087 32 L CA 1.477 56.007 54.840 -0.516 0.000 0.767 32 L CB -1.022 40.573 42.059 -0.774 0.000 0.917 32 L HN 0.266 nan 8.230 nan 0.000 0.441 33 F N 0.631 120.499 119.950 -0.136 0.000 2.797 33 F HA 0.201 4.730 4.527 0.003 0.000 0.302 33 F C 1.465 177.226 175.800 -0.065 0.000 1.130 33 F CA 0.242 58.191 58.000 -0.086 0.000 1.387 33 F CB -1.006 37.943 39.000 -0.085 0.000 1.107 33 F HN 0.056 nan 8.300 nan 0.000 0.577 34 K N 1.061 121.469 120.400 0.014 0.000 3.974 34 K HA -0.196 4.126 4.320 0.002 0.000 0.280 34 K C 0.354 176.967 176.600 0.022 0.000 0.949 34 K CA 1.164 57.446 56.287 -0.008 0.000 0.817 34 K CB -2.821 29.674 32.500 -0.009 0.000 1.535 34 K HN 0.557 nan 8.250 nan 0.000 0.444 35 L N 0.103 121.334 121.223 0.013 0.000 2.567 35 L HA 0.044 4.386 4.340 0.002 0.000 0.225 35 L C 2.475 179.347 176.870 0.003 0.000 1.119 35 L CA 0.976 55.826 54.840 0.017 0.000 0.871 35 L CB 0.517 42.587 42.059 0.018 0.000 1.036 35 L HN 0.677 nan 8.230 nan 0.000 0.459 36 T N -1.094 113.454 114.554 -0.009 0.000 3.044 36 T HA -0.024 4.328 4.350 0.002 0.000 0.255 36 T C 1.679 176.378 174.700 -0.001 0.000 1.073 36 T CA 0.412 62.508 62.100 -0.006 0.000 1.125 36 T CB 0.156 69.014 68.868 -0.016 0.000 0.908 36 T HN 0.254 nan 8.240 nan 0.000 0.480 37 E N 1.585 121.785 120.200 -0.001 0.000 2.058 37 E HA -0.074 4.277 4.350 0.002 0.000 0.194 37 E C 0.761 177.366 176.600 0.007 0.000 0.997 37 E CA 1.057 57.459 56.400 0.003 0.000 0.801 37 E CB -0.625 29.077 29.700 0.004 0.000 0.746 37 E HN 0.286 nan 8.360 nan 0.000 0.450 38 T N 4.502 119.062 114.554 0.010 0.000 2.992 38 T HA 0.050 4.401 4.350 0.002 0.000 0.299 38 T C 0.076 174.782 174.700 0.010 0.000 1.027 38 T CA -0.408 61.700 62.100 0.013 0.000 1.001 38 T CB 0.016 68.895 68.868 0.018 0.000 1.005 38 T HN 0.153 nan 8.240 nan 0.000 0.599 39 D N 1.924 122.328 120.400 0.008 0.000 2.361 39 D HA 0.469 5.110 4.640 0.002 0.000 0.239 39 D C 0.138 176.441 176.300 0.005 0.000 1.200 39 D CA -0.260 53.744 54.000 0.006 0.000 0.915 39 D CB 0.651 41.455 40.800 0.006 0.000 1.170 39 D HN 0.683 nan 8.370 nan 0.000 0.444 40 Q N -2.060 117.742 119.800 0.003 0.000 2.953 40 Q HA 0.430 4.772 4.340 0.002 0.000 0.273 40 Q C -0.227 175.771 176.000 -0.002 0.000 0.913 40 Q CA -0.073 55.730 55.803 -0.001 0.000 0.881 40 Q CB -0.950 27.786 28.738 -0.003 0.000 1.846 40 Q HN 1.204 nan 8.270 nan 0.000 0.587 41 R N 0.578 121.075 120.500 -0.005 0.000 2.513 41 R HA 0.541 4.882 4.340 0.002 0.000 0.333 41 R C 0.534 176.831 176.300 -0.006 0.000 0.925 41 R CA 1.088 57.185 56.100 -0.005 0.000 1.072 41 R CB -1.225 29.070 30.300 -0.009 0.000 0.914 41 R HN 1.101 nan 8.270 nan 0.000 0.408 42 I N 3.299 123.869 120.570 -0.000 0.000 2.395 42 I HA 0.112 4.283 4.170 0.002 0.000 0.282 42 I C 0.197 176.316 176.117 0.004 0.000 1.107 42 I CA -0.502 60.799 61.300 0.001 0.000 1.210 42 I CB 1.412 39.416 38.000 0.007 0.000 1.456 42 I HN 0.570 nan 8.210 nan 0.000 0.504 43 T N 6.732 121.284 114.554 -0.003 0.000 2.891 43 T HA 0.213 4.565 4.350 0.002 0.000 0.258 43 T C 0.430 175.132 174.700 0.003 0.000 0.942 43 T CA 0.280 62.379 62.100 -0.002 0.000 1.200 43 T CB -0.688 68.174 68.868 -0.011 0.000 0.922 43 T HN 0.278 nan 8.240 nan 0.000 0.585 44 I N 2.651 123.230 120.570 0.014 0.000 2.325 44 I HA 0.300 4.471 4.170 0.002 0.000 0.291 44 I C 1.546 177.676 176.117 0.022 0.000 1.019 44 I CA -0.556 60.759 61.300 0.025 0.000 1.302 44 I CB 1.261 39.288 38.000 0.046 0.000 1.401 44 I HN 0.612 nan 8.210 nan 0.000 0.485 45 G N 5.924 114.735 108.800 0.018 0.000 2.662 45 G HA2 0.120 4.082 3.960 0.002 0.000 0.215 45 G HA3 0.120 4.082 3.960 0.002 0.000 0.215 45 G C 0.362 175.276 174.900 0.025 0.000 1.310 45 G CA 0.054 45.163 45.100 0.015 0.000 0.849 45 G HN 0.482 nan 8.290 nan 0.000 0.568 46 L N -1.363 119.879 121.223 0.032 0.000 0.609 46 L HA -0.213 4.128 4.340 0.002 0.000 0.356 46 L C 0.440 177.328 176.870 0.030 0.000 1.005 46 L CA 1.035 55.899 54.840 0.040 0.000 1.222 46 L CB -0.795 41.294 42.059 0.050 0.000 0.046 46 L HN 0.796 nan 8.230 nan 0.000 0.101 47 N N 0.064 118.783 118.700 0.033 0.000 2.708 47 N HA -0.215 4.526 4.740 0.002 0.000 0.251 47 N C -0.598 174.925 175.510 0.022 0.000 1.017 47 N CA 1.554 54.619 53.050 0.025 0.000 0.742 47 N CB -0.547 37.948 38.487 0.014 0.000 0.943 47 N HN 0.593 nan 8.380 nan 0.000 0.539 48 L N -3.596 117.644 121.223 0.029 0.000 2.347 48 L HA 0.917 5.258 4.340 0.002 0.000 0.268 48 L C -2.320 174.571 176.870 0.034 0.000 1.019 48 L CA -2.141 52.716 54.840 0.028 0.000 0.806 48 L CB 0.317 42.392 42.059 0.027 0.000 1.339 48 L HN -0.249 nan 8.230 nan 0.000 0.463 49 P HA 0.605 nan 4.420 nan 0.000 0.290 49 P C -0.847 176.484 177.300 0.051 0.000 1.276 49 P CA 0.160 63.282 63.100 0.036 0.000 0.808 49 P CB 1.488 33.203 31.700 0.025 0.000 0.966 50 S N 1.373 117.116 115.700 0.071 0.000 2.903 50 S HA 0.768 5.239 4.470 0.002 0.000 0.314 50 S C 0.163 174.820 174.600 0.095 0.000 1.177 50 S CA -0.617 57.658 58.200 0.124 0.000 0.859 50 S CB 0.287 63.617 63.200 0.216 0.000 1.265 50 S HN 0.409 nan 8.310 nan 0.000 0.584 51 G N -0.272 108.627 108.800 0.164 0.000 2.340 51 G HA2 0.559 4.521 3.960 0.002 0.000 0.245 51 G HA3 0.559 4.521 3.960 0.002 0.000 0.245 51 G C 0.811 175.470 174.900 -0.402 0.000 1.294 51 G CA 1.665 46.699 45.100 -0.110 0.000 0.896 51 G HN 2.080 nan 8.290 nan 0.000 0.522 52 E N -1.653 118.422 120.200 -0.208 0.000 2.660 52 E HA -0.044 4.307 4.350 0.002 0.000 0.260 52 E C 1.113 177.645 176.600 -0.114 0.000 1.122 52 E CA 3.127 59.432 56.400 -0.157 0.000 0.755 52 E CB -2.426 27.156 29.700 -0.197 0.000 1.345 52 E HN 2.367 nan 8.360 nan 0.000 0.421 53 M N -3.186 116.364 119.600 -0.082 0.000 2.144 53 M HA 0.755 5.236 4.480 0.002 0.000 0.178 53 M C 2.537 178.830 176.300 -0.012 0.000 1.932 53 M CA 1.923 57.200 55.300 -0.038 0.000 1.017 53 M CB -0.435 32.151 32.600 -0.023 0.000 1.497 53 M HN 2.132 nan 8.290 nan 0.000 0.614 54 G N 0.172 108.974 108.800 0.003 0.000 2.248 54 G HA2 0.409 4.370 3.960 0.002 0.000 0.252 54 G HA3 0.409 4.370 3.960 0.002 0.000 0.252 54 G C 0.397 175.307 174.900 0.016 0.000 1.085 54 G CA 1.550 46.657 45.100 0.011 0.000 0.845 54 G HN 2.610 nan 8.290 nan 0.000 0.494 55 R N -3.086 117.428 120.500 0.025 0.000 2.555 55 R HA 0.709 5.050 4.340 0.002 0.000 0.050 55 R C 0.416 176.738 176.300 0.037 0.000 0.500 55 R CA 1.560 57.676 56.100 0.026 0.000 0.738 55 R CB -1.363 28.948 30.300 0.019 0.000 0.868 55 R HN 2.077 nan 8.270 nan 0.000 0.584 56 K N 1.125 121.556 120.400 0.051 0.000 2.164 56 K HA 0.671 4.992 4.320 0.002 0.000 0.258 56 K C -0.417 176.231 176.600 0.079 0.000 0.951 56 K CA -0.035 56.292 56.287 0.068 0.000 0.844 56 K CB 0.600 33.149 32.500 0.082 0.000 1.099 56 K HN 0.426 nan 8.250 nan 0.000 0.435 57 D N -0.417 120.026 120.400 0.072 0.000 2.364 57 D HA 0.542 5.183 4.640 0.002 0.000 0.236 57 D C 0.539 176.875 176.300 0.059 0.000 1.221 57 D CA 1.195 55.234 54.000 0.064 0.000 0.891 57 D CB 0.573 41.414 40.800 0.069 0.000 1.190 57 D HN 1.031 nan 8.370 nan 0.000 0.449 58 L N -2.019 119.225 121.223 0.035 0.000 3.002 58 L HA 0.758 5.100 4.340 0.002 0.000 0.267 58 L C -1.068 175.799 176.870 -0.005 0.000 0.997 58 L CA -0.615 54.226 54.840 0.001 0.000 0.961 58 L CB 0.413 42.448 42.059 -0.040 0.000 1.502 58 L HN 1.003 nan 8.230 nan 0.000 0.408 59 I N -0.687 119.869 120.570 -0.022 0.000 2.744 59 I HA 0.975 5.147 4.170 0.002 0.000 0.285 59 I C -0.363 175.737 176.117 -0.027 0.000 1.530 59 I CA -0.215 61.076 61.300 -0.015 0.000 1.064 59 I CB 0.555 38.558 38.000 0.005 0.000 1.429 59 I HN 2.351 nan 8.210 nan 0.000 0.425 60 K N 3.769 124.151 120.400 -0.030 0.000 2.132 60 K HA 1.015 5.337 4.320 0.002 0.000 0.241 60 K C -0.465 176.119 176.600 -0.028 0.000 1.000 60 K CA -0.122 56.143 56.287 -0.037 0.000 0.911 60 K CB 1.259 33.733 32.500 -0.043 0.000 1.093 60 K HN 1.330 nan 8.250 nan 0.000 0.460 61 I N -0.701 119.848 120.570 -0.034 0.000 3.264 61 I HA 0.673 4.844 4.170 0.002 0.000 0.315 61 I C 0.350 176.444 176.117 -0.038 0.000 1.154 61 I CA -1.274 60.009 61.300 -0.027 0.000 0.962 61 I CB 2.352 40.340 38.000 -0.021 0.000 1.265 61 I HN 0.824 nan 8.210 nan 0.000 0.463 62 E N 0.257 120.438 120.200 -0.032 0.000 2.235 62 E HA 0.574 4.925 4.350 0.002 0.000 0.265 62 E C 0.362 176.940 176.600 -0.036 0.000 0.940 62 E CA -0.106 56.270 56.400 -0.040 0.000 0.819 62 E CB 0.958 30.640 29.700 -0.030 0.000 1.206 62 E HN 1.117 nan 8.360 nan 0.000 0.409 63 N N -0.840 117.832 118.700 -0.047 0.000 2.922 63 N HA -0.215 4.527 4.740 0.002 0.000 0.231 63 N C 1.179 176.686 175.510 -0.005 0.000 0.889 63 N CA 2.605 55.638 53.050 -0.028 0.000 1.027 63 N CB -2.175 36.307 38.487 -0.007 0.000 1.059 63 N HN 1.099 nan 8.380 nan 0.000 0.613 64 T N -2.237 112.312 114.554 -0.008 0.000 2.771 64 T HA 0.679 5.030 4.350 0.002 0.000 0.290 64 T C -0.941 173.818 174.700 0.098 0.000 1.005 64 T CA 0.497 62.623 62.100 0.044 0.000 0.944 64 T CB 0.230 69.115 68.868 0.028 0.000 1.147 64 T HN 0.994 nan 8.240 nan 0.000 0.534 65 F N 1.933 121.874 119.950 -0.014 0.000 3.613 65 F HA 0.331 4.859 4.527 0.002 0.000 0.422 65 F C -1.431 174.357 175.800 -0.020 0.000 1.068 65 F CA -1.269 56.721 58.000 -0.017 0.000 1.450 65 F CB -0.381 38.612 39.000 -0.012 0.000 2.555 65 F HN 0.287 nan 8.300 nan 0.000 0.763 66 L N 2.291 123.646 121.223 0.220 0.000 2.525 66 L HA 0.178 4.519 4.340 0.002 0.000 0.278 66 L C 1.202 178.106 176.870 0.057 0.000 1.218 66 L CA 0.805 55.699 54.840 0.090 0.000 0.878 66 L CB 0.358 42.437 42.059 0.033 0.000 1.127 66 L HN 0.520 nan 8.230 nan 0.000 0.492 67 S N 1.848 117.541 115.700 -0.012 0.000 2.596 67 S HA 0.282 4.754 4.470 0.002 0.000 0.260 67 S C 1.510 176.090 174.600 -0.035 0.000 1.336 67 S CA 0.177 58.346 58.200 -0.052 0.000 0.993 67 S CB 0.964 64.135 63.200 -0.050 0.000 0.923 67 S HN 0.764 nan 8.310 nan 0.000 0.567 68 E N 1.498 121.672 120.200 -0.042 0.000 2.110 68 E HA -0.180 4.171 4.350 0.002 0.000 0.193 68 E C 1.412 177.997 176.600 -0.024 0.000 0.988 68 E CA 1.909 58.292 56.400 -0.027 0.000 0.804 68 E CB -1.015 28.668 29.700 -0.029 0.000 0.745 68 E HN 0.901 nan 8.360 nan 0.000 0.458 69 D N -0.157 120.229 120.400 -0.024 0.000 2.194 69 D HA -0.159 4.482 4.640 0.002 0.000 0.204 69 D C 1.961 178.245 176.300 -0.027 0.000 0.964 69 D CA 0.901 54.893 54.000 -0.014 0.000 0.846 69 D CB -0.314 40.484 40.800 -0.003 0.000 0.962 69 D HN 0.471 nan 8.370 nan 0.000 0.490 70 Q N 0.770 120.545 119.800 -0.041 0.000 2.170 70 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 70 Q C 2.675 178.588 176.000 -0.145 0.000 0.976 70 Q CA 1.512 57.267 55.803 -0.079 0.000 0.858 70 Q CB 0.064 28.768 28.738 -0.056 0.000 0.907 70 Q HN 0.421 nan 8.270 nan 0.000 0.433 71 V N -2.495 117.364 119.914 -0.092 0.000 2.878 71 V HA -0.054 4.067 4.120 0.002 0.000 0.250 71 V C 1.387 177.434 176.094 -0.078 0.000 1.075 71 V CA 1.254 63.496 62.300 -0.097 0.000 1.096 71 V CB -0.244 31.553 31.823 -0.042 0.000 0.724 71 V HN 0.054 nan 8.190 nan 0.000 0.467 72 D N 0.267 120.641 120.400 -0.044 0.000 2.371 72 D HA -0.080 4.561 4.640 0.002 0.000 0.221 72 D C 2.139 178.441 176.300 0.004 0.000 0.986 72 D CA 0.630 54.623 54.000 -0.012 0.000 0.899 72 D CB 0.089 40.892 40.800 0.004 0.000 0.902 72 D HN 0.471 nan 8.370 nan 0.000 0.530 73 Q N 0.093 119.862 119.800 -0.051 0.000 2.119 73 Q HA -0.070 4.272 4.340 0.002 0.000 0.201 73 Q C 2.264 178.321 176.000 0.094 0.000 0.972 73 Q CA 0.401 56.207 55.803 0.005 0.000 0.847 73 Q CB -0.147 28.476 28.738 -0.192 0.000 0.903 73 Q HN 0.302 nan 8.270 nan 0.000 0.433 74 L N 0.753 121.933 121.223 -0.072 0.000 2.127 74 L HA -0.170 4.171 4.340 0.002 0.000 0.211 74 L C 2.361 179.390 176.870 0.264 0.000 1.089 74 L CA 1.529 56.439 54.840 0.117 0.000 0.757 74 L CB -1.181 40.880 42.059 0.005 0.000 0.899 74 L HN 0.114 nan 8.230 nan 0.000 0.434 75 A N -0.444 122.454 122.820 0.130 0.000 1.935 75 A HA -0.288 4.034 4.320 0.002 0.000 0.224 75 A C 1.988 179.596 177.584 0.039 0.000 1.324 75 A CA 2.378 54.460 52.037 0.075 0.000 0.686 75 A CB -1.028 17.996 19.000 0.040 0.000 0.837 75 A HN 0.329 nan 8.150 nan 0.000 0.481 76 L N -1.892 119.312 121.223 -0.031 0.000 2.645 76 L HA 0.141 4.482 4.340 0.002 0.000 0.235 76 L C 1.066 177.716 176.870 -0.366 0.000 1.150 76 L CA 0.936 55.651 54.840 -0.209 0.000 0.911 76 L CB -0.591 41.294 42.059 -0.291 0.000 1.077 76 L HN 0.540 nan 8.230 nan 0.000 0.438 77 Y N -2.745 117.617 120.300 0.103 0.000 2.589 77 Y HA 0.351 4.902 4.550 0.002 0.000 0.271 77 Y C 2.007 177.957 175.900 0.083 0.000 1.107 77 Y CA 0.401 58.563 58.100 0.104 0.000 1.273 77 Y CB 0.011 38.556 38.460 0.142 0.000 1.266 77 Y HN 0.032 nan 8.280 nan 0.000 0.504 78 A N -0.934 122.013 122.820 0.212 0.000 2.211 78 A HA 0.289 4.610 4.320 0.002 0.000 0.208 78 A C -0.941 176.698 177.584 0.091 0.000 1.250 78 A CA -0.073 52.048 52.037 0.141 0.000 0.935 78 A CB -1.045 18.033 19.000 0.131 0.000 0.982 78 A HN 0.124 nan 8.150 nan 0.000 0.490 79 P HA -0.297 nan 4.420 nan 0.000 0.221 79 P C 0.146 177.479 177.300 0.054 0.000 0.967 79 P CA 1.911 65.041 63.100 0.052 0.000 1.038 79 P CB -0.412 31.306 31.700 0.029 0.000 0.731 80 Q N 0.471 120.300 119.800 0.049 0.000 2.239 80 Q HA 0.338 4.679 4.340 0.002 0.000 0.286 80 Q C -0.459 175.590 176.000 0.083 0.000 1.102 80 Q CA 0.210 56.045 55.803 0.054 0.000 0.936 80 Q CB -0.217 28.542 28.738 0.035 0.000 1.127 80 Q HN 0.226 nan 8.270 nan 0.000 0.380 81 A N 3.059 125.936 122.820 0.095 0.000 2.521 81 A HA 0.376 4.697 4.320 0.002 0.000 0.298 81 A C -0.294 177.347 177.584 0.095 0.000 1.044 81 A CA -0.858 51.252 52.037 0.122 0.000 0.911 81 A CB 0.915 19.966 19.000 0.085 0.000 1.376 81 A HN 0.679 nan 8.150 nan 0.000 0.392 82 T N 0.476 115.107 114.554 0.128 0.000 2.903 82 T HA 0.447 4.798 4.350 0.002 0.000 0.314 82 T C 0.116 174.812 174.700 -0.007 0.000 1.078 82 T CA -0.172 61.961 62.100 0.055 0.000 1.114 82 T CB 1.030 69.911 68.868 0.022 0.000 0.987 82 T HN 1.089 nan 8.240 nan 0.000 0.548 83 V N 3.056 122.969 119.914 -0.003 0.000 2.629 83 V HA 0.263 4.384 4.120 0.002 0.000 0.263 83 V C -0.350 175.742 176.094 -0.003 0.000 0.959 83 V CA -0.883 61.408 62.300 -0.015 0.000 0.869 83 V CB 0.943 32.763 31.823 -0.006 0.000 1.060 83 V HN 0.849 nan 8.190 nan 0.000 0.474 84 N N 4.464 123.151 118.700 -0.021 0.000 2.527 84 N HA 0.264 5.006 4.740 0.002 0.000 0.236 84 N C 0.368 175.858 175.510 -0.033 0.000 0.999 84 N CA -0.572 52.470 53.050 -0.014 0.000 0.935 84 N CB 1.156 39.633 38.487 -0.016 0.000 1.132 84 N HN 0.703 nan 8.380 nan 0.000 0.511 85 R N 2.335 122.817 120.500 -0.030 0.000 2.585 85 R HA 0.100 4.441 4.340 0.002 0.000 0.275 85 R C 0.477 176.713 176.300 -0.106 0.000 1.018 85 R CA 0.082 56.119 56.100 -0.105 0.000 1.072 85 R CB 0.474 30.681 30.300 -0.156 0.000 0.953 85 R HN 0.490 nan 8.270 nan 0.000 0.419 86 I N 2.723 123.207 120.570 -0.143 0.000 2.325 86 I HA 0.192 4.363 4.170 0.002 0.000 0.285 86 I C -0.298 175.728 176.117 -0.152 0.000 1.128 86 I CA 0.095 61.327 61.300 -0.114 0.000 1.261 86 I CB -0.531 37.412 38.000 -0.094 0.000 1.529 86 I HN 0.928 nan 8.210 nan 0.000 0.557 87 D N 3.442 123.756 120.400 -0.143 0.000 2.377 87 D HA 0.431 5.072 4.640 0.002 0.000 0.245 87 D C 1.032 177.289 176.300 -0.071 0.000 1.196 87 D CA 0.561 54.477 54.000 -0.141 0.000 0.962 87 D CB 0.419 41.178 40.800 -0.068 0.000 1.127 87 D HN 0.820 nan 8.370 nan 0.000 0.471 88 N N -2.733 115.938 118.700 -0.048 0.000 2.158 88 N HA -0.266 4.475 4.740 0.002 0.000 0.156 88 N C 1.836 177.326 175.510 -0.033 0.000 0.401 88 N CA 4.280 57.316 53.050 -0.023 0.000 1.448 88 N CB -1.811 36.672 38.487 -0.006 0.000 1.330 88 N HN 2.217 nan 8.380 nan 0.000 0.408 89 Y N -0.814 119.469 120.300 -0.028 0.000 2.559 89 Y HA 0.693 5.245 4.550 0.002 0.000 0.279 89 Y C 1.645 177.524 175.900 -0.035 0.000 1.117 89 Y CA 2.113 60.196 58.100 -0.029 0.000 1.263 89 Y CB -0.375 38.074 38.460 -0.019 0.000 1.230 89 Y HN 1.955 nan 8.280 nan 0.000 0.528 90 E N -1.225 118.956 120.200 -0.033 0.000 2.392 90 E HA 0.673 5.025 4.350 0.002 0.000 0.279 90 E C 0.157 176.737 176.600 -0.032 0.000 0.964 90 E CA -0.555 55.825 56.400 -0.034 0.000 0.777 90 E CB 0.811 30.498 29.700 -0.023 0.000 1.249 90 E HN 1.870 nan 8.360 nan 0.000 0.449 91 V N 0.089 119.982 119.914 -0.035 0.000 3.578 91 V HA 0.251 4.372 4.120 0.002 0.000 0.224 91 V C 1.078 177.162 176.094 -0.016 0.000 0.943 91 V CA 2.270 64.551 62.300 -0.030 0.000 1.050 91 V CB -1.711 30.098 31.823 -0.023 0.000 0.720 91 V HN 1.769 nan 8.190 nan 0.000 0.485 92 V N 3.472 123.376 119.914 -0.017 0.000 2.993 92 V HA 0.758 4.879 4.120 0.002 0.000 0.377 92 V C 0.929 177.036 176.094 0.022 0.000 1.318 92 V CA 0.418 62.719 62.300 0.003 0.000 1.312 92 V CB 0.255 32.080 31.823 0.004 0.000 1.342 92 V HN 1.848 nan 8.190 nan 0.000 0.544 93 G N 0.177 108.990 108.800 0.022 0.000 2.802 93 G HA2 0.615 4.576 3.960 0.002 0.000 0.273 93 G HA3 0.615 4.576 3.960 0.002 0.000 0.273 93 G C -0.498 174.426 174.900 0.041 0.000 3.313 93 G CA 0.250 45.377 45.100 0.046 0.000 0.606 93 G HN 0.872 nan 8.290 nan 0.000 0.377 94 K N -0.069 120.350 120.400 0.032 0.000 2.258 94 K HA 0.916 5.237 4.320 0.002 0.000 0.264 94 K C 0.421 177.041 176.600 0.033 0.000 1.007 94 K CA 0.253 56.557 56.287 0.029 0.000 0.941 94 K CB 1.608 34.124 32.500 0.027 0.000 0.966 94 K HN 1.215 nan 8.250 nan 0.000 0.480 95 S N -0.689 115.030 115.700 0.031 0.000 2.643 95 S HA 0.826 5.297 4.470 0.002 0.000 0.270 95 S C -1.592 173.025 174.600 0.029 0.000 1.166 95 S CA -0.673 57.544 58.200 0.029 0.000 0.815 95 S CB 1.482 64.700 63.200 0.030 0.000 1.139 95 S HN 0.734 nan 8.310 nan 0.000 0.472 96 R N 1.195 121.710 120.500 0.025 0.000 2.868 96 R HA 0.363 4.704 4.340 0.002 0.000 0.262 96 R C -3.145 173.167 176.300 0.020 0.000 1.163 96 R CA -0.918 55.200 56.100 0.028 0.000 1.105 96 R CB 1.211 31.532 30.300 0.034 0.000 1.270 96 R HN 0.394 nan 8.270 nan 0.000 0.437 97 P HA 0.220 nan 4.420 nan 0.000 0.272 97 P C -0.721 176.588 177.300 0.015 0.000 1.223 97 P CA -0.328 62.780 63.100 0.013 0.000 0.784 97 P CB 1.634 33.342 31.700 0.014 0.000 0.923 98 S N 0.625 116.331 115.700 0.010 0.000 3.200 98 S HA 0.560 5.031 4.470 0.002 0.000 0.173 98 S C -0.802 173.799 174.600 0.001 0.000 0.768 98 S CA -0.052 58.151 58.200 0.005 0.000 1.018 98 S CB -0.206 62.996 63.200 0.003 0.000 0.769 98 S HN 0.397 nan 8.310 nan 0.000 0.736 99 L N 1.131 122.353 121.223 -0.001 0.000 2.526 99 L HA 0.750 5.091 4.340 0.002 0.000 0.263 99 L C -2.898 173.977 176.870 0.007 0.000 0.943 99 L CA -1.572 53.266 54.840 -0.003 0.000 0.859 99 L CB 0.682 42.725 42.059 -0.027 0.000 1.313 99 L HN 0.218 nan 8.230 nan 0.000 0.406 100 P HA 0.337 nan 4.420 nan 0.000 0.297 100 P C -0.260 177.057 177.300 0.029 0.000 1.303 100 P CA -0.124 62.995 63.100 0.030 0.000 0.753 100 P CB 0.769 32.499 31.700 0.051 0.000 1.281 101 E N -2.338 117.881 120.200 0.033 0.000 2.460 101 E HA 0.281 4.632 4.350 0.002 0.000 0.200 101 E C 0.527 177.154 176.600 0.045 0.000 1.011 101 E CA -0.260 56.158 56.400 0.030 0.000 0.912 101 E CB 0.128 29.840 29.700 0.020 0.000 0.953 101 E HN 0.443 nan 8.360 nan 0.000 0.494 102 R N 1.433 121.971 120.500 0.063 0.000 2.879 102 R HA 0.405 4.746 4.340 0.002 0.000 0.291 102 R C -1.348 175.024 176.300 0.119 0.000 1.246 102 R CA -0.467 55.683 56.100 0.083 0.000 1.083 102 R CB -0.645 29.687 30.300 0.054 0.000 1.274 102 R HN 0.152 nan 8.270 nan 0.000 0.393 103 I N 2.935 123.609 120.570 0.172 0.000 2.291 103 I HA 0.233 4.404 4.170 0.002 0.000 0.292 103 I C -0.350 175.900 176.117 0.223 0.000 1.064 103 I CA -0.414 61.017 61.300 0.218 0.000 1.269 103 I CB 1.359 39.511 38.000 0.253 0.000 1.418 103 I HN 0.659 nan 8.210 nan 0.000 0.485 104 D N 5.002 125.511 120.400 0.181 0.000 2.312 104 D HA 0.260 4.901 4.640 0.002 0.000 0.248 104 D C 0.473 176.862 176.300 0.149 0.000 1.086 104 D CA 0.100 54.186 54.000 0.143 0.000 0.948 104 D CB 0.661 41.524 40.800 0.106 0.000 1.162 104 D HN 0.580 nan 8.370 nan 0.000 0.446 105 N N -0.253 118.512 118.700 0.109 0.000 1.352 105 N HA -0.401 4.340 4.740 0.002 0.000 0.096 105 N C 0.605 176.165 175.510 0.084 0.000 0.792 105 N CA 1.765 54.862 53.050 0.078 0.000 0.831 105 N CB -0.274 38.237 38.487 0.040 0.000 0.865 105 N HN 0.304 nan 8.380 nan 0.000 0.716 106 V N -2.697 117.213 119.914 -0.007 0.000 0.595 106 V HA -0.390 3.732 4.120 0.002 0.000 0.092 106 V C 0.679 176.800 176.094 0.046 0.000 1.786 106 V CA 2.486 64.749 62.300 -0.062 0.000 3.384 106 V CB -1.255 30.477 31.823 -0.151 0.000 0.670 106 V HN 0.484 nan 8.190 nan 0.000 0.691 107 L N 0.140 121.460 121.223 0.160 0.000 2.399 107 L HA 0.581 4.922 4.340 0.002 0.000 0.266 107 L C -0.261 176.773 176.870 0.274 0.000 1.114 107 L CA -0.291 54.646 54.840 0.161 0.000 0.804 107 L CB 1.345 43.450 42.059 0.077 0.000 1.146 107 L HN 0.199 nan 8.230 nan 0.000 0.451 108 V N 0.629 120.636 119.914 0.156 0.000 2.513 108 V HA 0.172 4.294 4.120 0.002 0.000 0.299 108 V C -0.046 176.189 176.094 0.234 0.000 1.035 108 V CA -0.860 61.570 62.300 0.218 0.000 0.889 108 V CB 1.760 33.632 31.823 0.081 0.000 0.988 108 V HN 0.886 nan 8.190 nan 0.000 0.440 109 C N 7.492 127.077 119.300 0.474 0.000 2.633 109 C HA 0.192 4.653 4.460 0.002 0.000 0.415 109 C C -0.721 174.316 174.990 0.078 0.000 1.393 109 C CA -0.610 58.633 59.018 0.375 0.000 1.700 109 C CB 0.132 28.079 27.740 0.345 0.000 2.541 109 C HN 0.821 nan 8.230 nan 0.000 0.603 110 P HA 0.002 nan 4.420 nan 0.000 0.241 110 P C -0.098 177.132 177.300 -0.116 0.000 1.191 110 P CA 0.632 63.505 63.100 -0.378 0.000 0.771 110 P CB -0.199 31.071 31.700 -0.716 0.000 0.929 111 N N 0.133 118.874 118.700 0.069 0.000 2.442 111 N HA 0.006 4.748 4.740 0.002 0.000 0.265 111 N C 1.173 176.842 175.510 0.265 0.000 1.138 111 N CA 0.262 53.469 53.050 0.261 0.000 0.956 111 N CB 0.659 39.359 38.487 0.356 0.000 1.067 111 N HN -0.069 nan 8.380 nan 0.000 0.474 112 S N 2.460 118.287 115.700 0.212 0.000 2.423 112 S HA -0.108 4.363 4.470 0.002 0.000 0.231 112 S C 1.178 175.907 174.600 0.216 0.000 1.014 112 S CA 0.691 59.028 58.200 0.229 0.000 0.965 112 S CB -0.168 63.102 63.200 0.116 0.000 0.785 112 S HN 0.736 nan 8.310 nan 0.000 0.495 113 N N 0.309 119.083 118.700 0.123 0.000 2.313 113 N HA 0.108 4.849 4.740 0.002 0.000 0.207 113 N C -0.194 175.316 175.510 0.000 0.000 1.141 113 N CA -0.264 52.825 53.050 0.065 0.000 0.830 113 N CB 0.079 38.601 38.487 0.059 0.000 1.008 113 N HN 0.422 nan 8.380 nan 0.000 0.481 114 C N 0.650 119.894 119.300 -0.094 0.000 2.652 114 C HA 0.111 4.572 4.460 0.002 0.000 0.412 114 C C 2.123 176.963 174.990 -0.250 0.000 1.294 114 C CA -0.545 58.353 59.018 -0.200 0.000 2.127 114 C CB -0.329 27.207 27.740 -0.340 0.000 2.691 114 C HN 0.460 nan 8.230 nan 0.000 0.615 115 I N 3.707 124.163 120.570 -0.190 0.000 2.830 115 I HA -0.022 4.149 4.170 0.002 0.000 0.263 115 I C 2.236 178.188 176.117 -0.275 0.000 1.230 115 I CA 1.370 62.556 61.300 -0.189 0.000 1.480 115 I CB -0.090 37.819 38.000 -0.151 0.000 1.095 115 I HN 0.771 nan 8.210 nan 0.000 0.455 116 S N -0.230 115.236 115.700 -0.391 0.000 2.547 116 S HA -0.104 4.367 4.470 0.002 0.000 0.235 116 S C 1.575 176.099 174.600 -0.127 0.000 0.980 116 S CA 0.588 58.578 58.200 -0.351 0.000 0.941 116 S CB -0.534 62.453 63.200 -0.356 0.000 0.763 116 S HN 0.562 nan 8.310 nan 0.000 0.532 117 H N -0.048 118.976 119.070 -0.077 0.000 2.520 117 H HA 0.360 4.917 4.556 0.001 0.000 0.279 117 H C 1.992 177.289 175.328 -0.051 0.000 0.990 117 H CA 0.667 56.686 56.048 -0.047 0.000 1.288 117 H CB -0.323 29.424 29.762 -0.026 0.000 1.446 117 H HN 0.395 nan 8.280 nan 0.000 0.538 118 A N 0.182 123.022 122.820 0.033 0.000 2.238 118 A HA 0.112 4.433 4.320 0.002 0.000 0.210 118 A C 0.522 178.085 177.584 -0.035 0.000 1.179 118 A CA 0.211 52.247 52.037 -0.002 0.000 0.827 118 A CB 0.333 19.324 19.000 -0.014 0.000 0.856 118 A HN 0.203 nan 8.150 nan 0.000 0.488 119 E N -0.164 119.994 120.200 -0.070 0.000 2.299 119 E HA 0.425 4.776 4.350 0.002 0.000 0.265 119 E C -2.474 174.083 176.600 -0.071 0.000 0.911 119 E CA -2.247 54.104 56.400 -0.083 0.000 0.789 119 E CB 1.561 31.181 29.700 -0.134 0.000 1.246 119 E HN -0.060 nan 8.360 nan 0.000 0.427 120 P HA -0.022 nan 4.420 nan 0.000 0.218 120 P C -0.893 176.379 177.300 -0.046 0.000 1.473 120 P CA 0.415 63.492 63.100 -0.038 0.000 0.957 120 P CB -0.848 30.839 31.700 -0.023 0.000 1.772 121 V N -2.867 117.001 119.914 -0.078 0.000 2.789 121 V HA 0.506 4.627 4.120 0.002 0.000 0.311 121 V C 0.036 176.110 176.094 -0.034 0.000 1.073 121 V CA -1.037 61.220 62.300 -0.071 0.000 0.921 121 V CB 1.975 33.650 31.823 -0.246 0.000 1.009 121 V HN -0.018 nan 8.190 nan 0.000 0.426 122 S N 2.494 118.221 115.700 0.045 0.000 2.505 122 S HA 0.362 4.833 4.470 0.002 0.000 0.276 122 S C 0.510 175.168 174.600 0.098 0.000 1.274 122 S CA -0.343 57.893 58.200 0.060 0.000 1.053 122 S CB 0.720 63.960 63.200 0.066 0.000 0.919 122 S HN 0.926 nan 8.310 nan 0.000 0.490 123 S N 2.951 118.683 115.700 0.054 0.000 2.537 123 S HA 0.293 4.764 4.470 0.002 0.000 0.286 123 S C 0.252 174.844 174.600 -0.014 0.000 1.299 123 S CA -0.376 57.839 58.200 0.025 0.000 1.067 123 S CB 0.640 63.892 63.200 0.086 0.000 0.864 123 S HN 0.621 nan 8.310 nan 0.000 0.494 124 S N 2.135 117.714 115.700 -0.201 0.000 2.649 124 S HA 0.592 5.064 4.470 0.002 0.000 0.274 124 S C -1.568 172.784 174.600 -0.412 0.000 1.176 124 S CA -0.659 57.446 58.200 -0.158 0.000 0.988 124 S CB 0.177 63.330 63.200 -0.078 0.000 1.071 124 S HN 0.461 nan 8.310 nan 0.000 0.478 125 F N 2.972 122.975 119.950 0.088 0.000 2.426 125 F HA 0.662 5.190 4.527 0.002 0.000 0.348 125 F C 0.668 176.504 175.800 0.060 0.000 1.124 125 F CA -0.678 57.373 58.000 0.086 0.000 1.008 125 F CB 1.679 40.741 39.000 0.103 0.000 1.139 125 F HN 0.670 nan 8.300 nan 0.000 0.452 126 A N 3.551 126.479 122.820 0.180 0.000 2.409 126 A HA 0.575 4.896 4.320 0.002 0.000 0.267 126 A C -0.264 177.398 177.584 0.129 0.000 1.127 126 A CA -0.465 51.642 52.037 0.116 0.000 0.795 126 A CB 0.060 19.097 19.000 0.061 0.000 1.061 126 A HN 0.569 nan 8.150 nan 0.000 0.502 127 V N 3.303 123.274 119.914 0.094 0.000 2.732 127 V HA 0.584 4.706 4.120 0.002 0.000 0.297 127 V C 0.680 176.794 176.094 0.033 0.000 1.060 127 V CA -0.208 62.130 62.300 0.062 0.000 1.038 127 V CB 1.041 32.890 31.823 0.044 0.000 1.003 127 V HN 1.036 nan 8.190 nan 0.000 0.481 128 R N 1.580 122.088 120.500 0.013 0.000 2.733 128 R HA 0.509 4.851 4.340 0.002 0.000 0.272 128 R C -1.378 174.908 176.300 -0.024 0.000 1.029 128 R CA -1.125 54.975 56.100 0.000 0.000 0.888 128 R CB 1.242 31.549 30.300 0.011 0.000 1.251 128 R HN 0.632 nan 8.270 nan 0.000 0.464 129 K N 0.455 120.841 120.400 -0.022 0.000 6.527 129 K HA -0.199 4.122 4.320 0.002 0.000 0.707 129 K C 0.392 176.962 176.600 -0.050 0.000 2.023 129 K CA 1.328 57.596 56.287 -0.031 0.000 1.629 129 K CB -0.204 32.276 32.500 -0.034 0.000 1.835 129 K HN 0.850 nan 8.250 nan 0.000 0.314 130 R N 2.140 122.619 120.500 -0.036 0.000 2.261 130 R HA 0.116 4.457 4.340 0.002 0.000 0.236 130 R C 1.873 178.142 176.300 -0.052 0.000 1.141 130 R CA 2.993 59.070 56.100 -0.039 0.000 1.001 130 R CB -0.680 29.606 30.300 -0.024 0.000 0.866 130 R HN 1.184 nan 8.270 nan 0.000 0.468 131 A N -1.126 121.661 122.820 -0.055 0.000 1.649 131 A HA 0.086 4.408 4.320 0.002 0.000 0.176 131 A C 1.692 179.252 177.584 -0.040 0.000 1.524 131 A CA 0.707 52.713 52.037 -0.052 0.000 1.448 131 A CB -0.494 18.491 19.000 -0.026 0.000 1.334 131 A HN 0.459 nan 8.150 nan 0.000 0.693 132 N N 1.481 120.171 118.700 -0.018 0.000 2.187 132 N HA -0.017 4.724 4.740 0.002 0.000 0.194 132 N C 0.280 175.802 175.510 0.021 0.000 1.002 132 N CA 3.111 56.163 53.050 0.002 0.000 0.882 132 N CB -0.370 38.117 38.487 0.001 0.000 1.003 132 N HN 1.119 nan 8.380 nan 0.000 0.443 133 D N -1.463 118.944 120.400 0.013 0.000 2.842 133 D HA 0.194 4.835 4.640 0.002 0.000 0.178 133 D C -0.566 175.740 176.300 0.009 0.000 1.244 133 D CA -0.358 53.681 54.000 0.064 0.000 1.403 133 D CB -1.401 39.444 40.800 0.074 0.000 1.293 133 D HN 0.363 nan 8.370 nan 0.000 0.680 134 I N 0.942 121.420 120.570 -0.152 0.000 2.872 134 I HA 0.348 4.520 4.170 0.002 0.000 0.287 134 I C 1.311 177.392 176.117 -0.060 0.000 1.197 134 I CA 0.299 61.465 61.300 -0.223 0.000 1.390 134 I CB 0.539 38.208 38.000 -0.552 0.000 1.400 134 I HN 0.671 nan 8.210 nan 0.000 0.544 135 A N 7.650 130.468 122.820 -0.003 0.000 2.304 135 A HA 0.719 5.040 4.320 0.002 0.000 0.301 135 A C -0.528 177.092 177.584 0.059 0.000 1.132 135 A CA -0.444 51.621 52.037 0.048 0.000 0.819 135 A CB 0.843 19.866 19.000 0.037 0.000 1.094 135 A HN 0.590 nan 8.150 nan 0.000 0.492 136 L N 2.161 123.446 121.223 0.104 0.000 2.462 136 L HA 0.299 4.641 4.340 0.002 0.000 0.255 136 L C 0.265 177.320 176.870 0.308 0.000 1.076 136 L CA -0.014 54.917 54.840 0.151 0.000 0.920 136 L CB 1.077 43.151 42.059 0.024 0.000 1.214 136 L HN 0.810 nan 8.230 nan 0.000 0.472 137 K N 1.718 122.278 120.400 0.266 0.000 2.350 137 K HA 0.156 4.478 4.320 0.002 0.000 0.279 137 K C -0.034 176.798 176.600 0.387 0.000 1.027 137 K CA -0.315 56.135 56.287 0.271 0.000 0.969 137 K CB 0.795 33.359 32.500 0.107 0.000 0.954 137 K HN 0.544 nan 8.250 nan 0.000 0.474 138 C N 4.475 124.002 119.300 0.378 0.000 2.676 138 C HA 0.048 4.510 4.460 0.002 0.000 0.416 138 C C 1.915 176.865 174.990 -0.067 0.000 1.299 138 C CA -0.137 58.916 59.018 0.058 0.000 2.048 138 C CB 0.069 27.925 27.740 0.193 0.000 2.713 138 C HN 1.133 nan 8.230 nan 0.000 0.624 139 K N 2.126 122.393 120.400 -0.221 0.000 2.062 139 K HA -0.096 4.226 4.320 0.002 0.000 0.205 139 K C 1.239 177.633 176.600 -0.343 0.000 1.051 139 K CA 1.907 58.017 56.287 -0.294 0.000 0.941 139 K CB -0.202 32.034 32.500 -0.440 0.000 0.719 139 K HN 0.858 nan 8.250 nan 0.000 0.440 140 Y N 0.208 120.442 120.300 -0.110 0.000 2.176 140 Y HA -0.159 4.393 4.550 0.003 0.000 0.291 140 Y C 2.556 178.430 175.900 -0.043 0.000 1.122 140 Y CA 1.256 59.310 58.100 -0.076 0.000 1.128 140 Y CB -0.295 38.107 38.460 -0.098 0.000 1.005 140 Y HN 0.376 nan 8.280 nan 0.000 0.509 141 C N -1.007 118.371 119.300 0.129 0.000 2.906 141 C HA 0.357 4.818 4.460 0.002 0.000 0.274 141 C C 0.591 175.615 174.990 0.056 0.000 1.257 141 C CA -0.553 58.520 59.018 0.092 0.000 1.695 141 C CB -1.178 26.630 27.740 0.113 0.000 1.958 141 C HN 0.587 nan 8.230 nan 0.000 0.619 142 E N 0.893 121.116 120.200 0.040 0.000 2.440 142 E HA -0.173 4.178 4.350 0.002 0.000 0.246 142 E C -0.637 175.953 176.600 -0.018 0.000 1.165 142 E CA 0.619 57.025 56.400 0.009 0.000 0.726 142 E CB -0.714 28.980 29.700 -0.011 0.000 1.271 142 E HN 0.697 nan 8.360 nan 0.000 0.397 143 K N 1.142 121.531 120.400 -0.019 0.000 2.206 143 K HA 0.315 4.636 4.320 0.002 0.000 0.264 143 K C -0.158 176.248 176.600 -0.323 0.000 0.967 143 K CA -0.552 55.587 56.287 -0.247 0.000 0.844 143 K CB 1.582 33.858 32.500 -0.373 0.000 1.099 143 K HN 0.057 nan 8.250 nan 0.000 0.441 144 E N 3.234 123.230 120.200 -0.341 0.000 2.014 144 E HA 0.233 4.584 4.350 0.002 0.000 0.275 144 E C -1.126 175.314 176.600 -0.266 0.000 0.997 144 E CA -0.261 56.038 56.400 -0.168 0.000 0.804 144 E CB 0.059 29.710 29.700 -0.082 0.000 1.090 144 E HN 0.225 nan 8.360 nan 0.000 0.401 145 F N 1.316 121.297 119.950 0.052 0.000 2.457 145 F HA 0.408 4.936 4.527 0.001 0.000 0.330 145 F C 1.014 176.819 175.800 0.009 0.000 1.069 145 F CA -1.083 56.930 58.000 0.021 0.000 1.009 145 F CB 0.929 39.929 39.000 0.001 0.000 1.276 145 F HN 0.286 nan 8.300 nan 0.000 0.492 146 S N -0.120 115.706 115.700 0.210 0.000 2.593 146 S HA 0.053 4.524 4.470 0.002 0.000 0.269 146 S C 0.988 175.657 174.600 0.116 0.000 1.334 146 S CA -0.323 57.963 58.200 0.142 0.000 1.015 146 S CB 0.441 63.692 63.200 0.085 0.000 0.912 146 S HN 0.832 nan 8.310 nan 0.000 0.541 147 H N 1.714 120.770 119.070 -0.023 0.000 2.462 147 H HA -0.007 4.550 4.556 0.002 0.000 0.292 147 H C 0.894 176.169 175.328 -0.087 0.000 1.049 147 H CA 1.332 57.333 56.048 -0.078 0.000 1.334 147 H CB -0.768 28.942 29.762 -0.086 0.000 1.404 147 H HN 0.617 nan 8.280 nan 0.000 0.544 148 N N 1.058 119.458 118.700 -0.499 0.000 2.309 148 N HA -0.076 4.665 4.740 0.002 0.000 0.182 148 N C 2.066 177.458 175.510 -0.197 0.000 1.018 148 N CA 0.916 53.715 53.050 -0.418 0.000 0.876 148 N CB -0.115 38.155 38.487 -0.361 0.000 0.972 148 N HN 0.223 nan 8.380 nan 0.000 0.434 149 V N 0.944 120.779 119.914 -0.132 0.000 2.379 149 V HA -0.102 4.019 4.120 0.002 0.000 0.245 149 V C 2.316 178.318 176.094 -0.155 0.000 1.044 149 V CA 0.960 63.201 62.300 -0.099 0.000 1.036 149 V CB -0.129 31.681 31.823 -0.022 0.000 0.664 149 V HN 0.035 nan 8.190 nan 0.000 0.453 150 V N -0.550 119.251 119.914 -0.188 0.000 2.667 150 V HA -0.089 4.032 4.120 0.002 0.000 0.252 150 V C 2.119 178.107 176.094 -0.176 0.000 1.065 150 V CA 0.922 63.064 62.300 -0.263 0.000 1.083 150 V CB -0.392 31.187 31.823 -0.405 0.000 0.692 150 V HN 0.369 nan 8.190 nan 0.000 0.468 151 L N 0.394 121.532 121.223 -0.142 0.000 2.622 151 L HA 0.087 4.428 4.340 0.002 0.000 0.233 151 L C 2.408 179.244 176.870 -0.057 0.000 1.156 151 L CA 1.415 56.201 54.840 -0.091 0.000 0.866 151 L CB -1.404 40.588 42.059 -0.112 0.000 0.980 151 L HN 0.384 nan 8.230 nan 0.000 0.448 152 A N -0.326 122.449 122.820 -0.075 0.000 1.872 152 A HA -0.088 4.234 4.320 0.002 0.000 0.214 152 A C 1.004 178.567 177.584 -0.036 0.000 1.187 152 A CA 0.881 52.888 52.037 -0.050 0.000 0.614 152 A CB -0.196 18.768 19.000 -0.060 0.000 0.826 152 A HN 0.541 nan 8.150 nan 0.000 0.442 153 N N 0.000 118.666 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.741 4.740 0.002 0.000 0.220 153 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 153 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667