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_K 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 0.000 175.509 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 K N 1.786 122.185 120.400 -0.003 0.000 2.355 3 K HA 0.481 4.801 4.320 -0.000 0.000 0.270 3 K C 0.474 177.072 176.600 -0.004 0.000 1.003 3 K CA 1.118 57.403 56.287 -0.003 0.000 0.957 3 K CB 0.992 33.491 32.500 -0.002 0.000 0.939 3 K HN 0.890 nan 8.250 nan 0.000 0.482 4 G N 0.267 109.065 108.800 -0.004 0.000 2.500 4 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.209 4 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.209 4 G C 0.312 175.208 174.900 -0.007 0.000 1.283 4 G CA -0.116 44.980 45.100 -0.006 0.000 0.960 4 G HN 0.627 nan 8.290 nan 0.000 0.528 5 T N -3.328 111.221 114.554 -0.010 0.000 3.016 5 T HA 0.448 4.798 4.350 -0.000 0.000 0.271 5 T C 0.592 175.284 174.700 -0.013 0.000 0.968 5 T CA 1.033 63.127 62.100 -0.010 0.000 0.891 5 T CB 0.497 69.359 68.868 -0.010 0.000 1.149 5 T HN 1.308 nan 8.240 nan 0.000 0.524 6 V N 3.454 123.359 119.914 -0.014 0.000 2.299 6 V HA 0.389 4.509 4.120 -0.000 0.000 0.255 6 V C 1.116 177.204 176.094 -0.011 0.000 1.100 6 V CA -0.262 62.029 62.300 -0.014 0.000 0.938 6 V CB 0.108 31.922 31.823 -0.016 0.000 1.139 6 V HN 0.453 nan 8.190 nan 0.000 0.490 7 L N 2.081 123.298 121.223 -0.010 0.000 2.354 7 L HA 0.173 4.513 4.340 -0.000 0.000 0.212 7 L C 1.494 178.361 176.870 -0.006 0.000 1.091 7 L CA 0.294 55.130 54.840 -0.007 0.000 0.828 7 L CB -0.039 42.016 42.059 -0.006 0.000 0.973 7 L HN 0.619 nan 8.230 nan 0.000 0.461 8 N N 0.751 119.447 118.700 -0.007 0.000 2.483 8 N HA -0.074 4.666 4.740 -0.000 0.000 0.264 8 N C 1.186 176.694 175.510 -0.004 0.000 1.197 8 N CA 0.469 53.517 53.050 -0.005 0.000 0.927 8 N CB 1.360 39.844 38.487 -0.005 0.000 1.065 8 N HN 0.097 nan 8.380 nan 0.000 0.461 9 S N 3.260 118.958 115.700 -0.002 0.000 2.383 9 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 9 S C 1.237 175.836 174.600 -0.002 0.000 1.026 9 S CA 0.633 58.831 58.200 -0.002 0.000 0.981 9 S CB -0.004 63.196 63.200 -0.001 0.000 0.818 9 S HN 0.595 nan 8.310 nan 0.000 0.472 10 E N 1.569 121.768 120.200 -0.001 0.000 2.072 10 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 10 E C 2.129 178.728 176.600 -0.001 0.000 0.982 10 E CA 0.782 57.182 56.400 -0.000 0.000 0.803 10 E CB -0.471 29.230 29.700 0.002 0.000 0.755 10 E HN 0.607 nan 8.360 nan 0.000 0.453 11 I N 1.065 121.634 120.570 -0.002 0.000 2.226 11 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 11 I C 2.277 178.392 176.117 -0.005 0.000 1.100 11 I CA 0.899 62.196 61.300 -0.003 0.000 1.374 11 I CB -0.227 37.769 38.000 -0.006 0.000 1.057 11 I HN -0.031 nan 8.210 nan 0.000 0.413 12 S N 0.059 115.755 115.700 -0.005 0.000 2.359 12 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 12 S C 2.173 176.771 174.600 -0.004 0.000 1.035 12 S CA 1.854 60.050 58.200 -0.005 0.000 1.018 12 S CB -0.365 62.832 63.200 -0.005 0.000 0.876 12 S HN 0.466 nan 8.310 nan 0.000 0.448 13 S N 0.598 116.296 115.700 -0.003 0.000 2.356 13 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 13 S C 1.953 176.552 174.600 -0.002 0.000 1.032 13 S CA 1.309 59.507 58.200 -0.002 0.000 1.005 13 S CB -0.503 62.696 63.200 -0.001 0.000 0.867 13 S HN 0.307 nan 8.310 nan 0.000 0.449 14 V N 1.555 121.468 119.914 -0.002 0.000 2.358 14 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 14 V C 2.088 178.181 176.094 -0.002 0.000 1.047 14 V CA 1.915 64.214 62.300 -0.002 0.000 1.035 14 V CB -0.450 31.373 31.823 -0.001 0.000 0.658 14 V HN 0.612 nan 8.190 nan 0.000 0.452 15 I N 0.859 121.427 120.570 -0.003 0.000 2.286 15 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 15 I C 2.549 178.665 176.117 -0.002 0.000 1.115 15 I CA 1.872 63.170 61.300 -0.003 0.000 1.392 15 I CB -0.451 37.545 38.000 -0.006 0.000 1.065 15 I HN 0.543 nan 8.210 nan 0.000 0.418 16 S N 0.262 115.961 115.700 -0.002 0.000 2.515 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 16 S C 1.957 176.558 174.600 0.000 0.000 0.987 16 S CA 0.462 58.661 58.200 -0.002 0.000 0.936 16 S CB -0.226 62.973 63.200 -0.002 0.000 0.766 16 S HN 0.407 nan 8.310 nan 0.000 0.528 17 R N -0.183 120.317 120.500 0.000 0.000 2.308 17 R HA 0.401 4.741 4.340 -0.000 0.000 0.202 17 R C -0.126 176.176 176.300 0.003 0.000 0.898 17 R CA -0.163 55.938 56.100 0.001 0.000 1.046 17 R CB 0.060 30.359 30.300 -0.001 0.000 1.026 17 R HN 0.402 nan 8.270 nan 0.000 0.512 18 L N 0.574 121.799 121.223 0.004 0.000 2.426 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 18 L C 0.858 177.738 176.870 0.017 0.000 1.169 18 L CA -0.217 54.627 54.840 0.008 0.000 0.836 18 L CB 0.956 43.020 42.059 0.008 0.000 1.112 18 L HN 0.078 nan 8.230 nan 0.000 0.465 19 G N 0.054 108.867 108.800 0.023 0.000 2.644 19 G HA2 0.229 4.189 3.960 -0.000 0.000 0.307 19 G HA3 0.229 4.189 3.960 -0.000 0.000 0.307 19 G C -1.094 173.854 174.900 0.080 0.000 1.250 19 G CA -0.566 44.562 45.100 0.047 0.000 0.996 19 G HN 0.702 nan 8.290 nan 0.000 0.489 20 H N -0.428 118.637 119.070 -0.010 0.000 3.070 20 H HA 0.088 4.644 4.556 -0.000 0.000 0.313 20 H C 1.534 176.855 175.328 -0.011 0.000 0.997 20 H CA 1.767 57.809 56.048 -0.010 0.000 1.438 20 H CB 0.467 30.224 29.762 -0.008 0.000 1.455 20 H HN 1.017 nan 8.280 nan 0.000 0.575 21 T N 0.811 115.208 114.554 -0.260 0.000 7.776 21 T HA -0.234 4.116 4.350 -0.000 0.000 0.302 21 T C 0.111 174.738 174.700 -0.121 0.000 2.093 21 T CA 0.997 62.934 62.100 -0.273 0.000 3.360 21 T CB -1.631 67.016 68.868 -0.368 0.000 1.793 21 T HN 0.678 nan 8.240 nan 0.000 1.076 22 D N 2.837 123.197 120.400 -0.066 0.000 2.419 22 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 22 D C 0.966 177.243 176.300 -0.037 0.000 1.165 22 D CA 1.455 55.430 54.000 -0.042 0.000 0.882 22 D CB 1.377 42.166 40.800 -0.018 0.000 1.201 22 D HN 0.870 nan 8.370 nan 0.000 0.443 23 T N -1.075 113.455 114.554 -0.039 0.000 2.924 23 T HA 0.654 5.004 4.350 -0.000 0.000 0.291 23 T C -0.815 173.869 174.700 -0.027 0.000 1.045 23 T CA -0.933 61.145 62.100 -0.037 0.000 1.015 23 T CB 1.515 70.347 68.868 -0.060 0.000 1.103 23 T HN 0.122 nan 8.240 nan 0.000 0.496 24 L N 2.186 123.399 121.223 -0.016 0.000 2.436 24 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 24 L C -1.090 175.788 176.870 0.012 0.000 0.974 24 L CA -0.706 54.133 54.840 -0.003 0.000 0.826 24 L CB 2.280 44.341 42.059 0.003 0.000 1.291 24 L HN 0.761 nan 8.230 nan 0.000 0.406 25 V N 4.793 124.722 119.914 0.025 0.000 2.483 25 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 25 V C -0.457 175.700 176.094 0.106 0.000 1.035 25 V CA -0.795 61.548 62.300 0.072 0.000 0.896 25 V CB 1.878 33.736 31.823 0.057 0.000 0.986 25 V HN 0.453 nan 8.190 nan 0.000 0.447 26 V N 4.175 124.189 119.914 0.166 0.000 2.384 26 V HA 0.546 4.666 4.120 -0.000 0.000 0.287 26 V C 0.090 176.391 176.094 0.345 0.000 1.020 26 V CA -0.403 62.003 62.300 0.177 0.000 0.850 26 V CB 1.390 33.239 31.823 0.043 0.000 0.987 26 V HN 1.177 nan 8.190 nan 0.000 0.436 27 C N 2.558 122.029 119.300 0.284 0.000 2.913 27 C HA 0.946 5.406 4.460 -0.000 0.000 0.322 27 C C -0.127 174.992 174.990 0.216 0.000 1.292 27 C CA -0.805 58.375 59.018 0.270 0.000 1.649 27 C CB 1.573 29.439 27.740 0.211 0.000 2.139 27 C HN 0.881 nan 8.230 nan 0.000 0.475 28 D N 0.740 121.205 120.400 0.109 0.000 2.451 28 D HA 0.485 5.125 4.640 -0.000 0.000 0.259 28 D C 1.089 177.411 176.300 0.036 0.000 1.201 28 D CA -0.088 53.940 54.000 0.046 0.000 1.028 28 D CB 0.778 41.539 40.800 -0.064 0.000 1.095 28 D HN 0.892 nan 8.370 nan 0.000 0.539 29 A N -0.592 122.236 122.820 0.013 0.000 2.125 29 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 29 A C 1.854 179.439 177.584 0.001 0.000 1.156 29 A CA 1.410 53.454 52.037 0.011 0.000 0.671 29 A CB -1.056 17.945 19.000 0.002 0.000 0.794 29 A HN 0.668 nan 8.150 nan 0.000 0.459 30 G N -1.548 107.241 108.800 -0.017 0.000 3.044 30 G HA2 0.381 4.341 3.960 -0.000 0.000 0.223 30 G HA3 0.381 4.341 3.960 -0.000 0.000 0.223 30 G C 0.284 175.187 174.900 0.006 0.000 1.123 30 G CA -0.184 44.904 45.100 -0.021 0.000 0.765 30 G HN 0.357 nan 8.290 nan 0.000 0.546 31 L N 2.957 124.201 121.223 0.034 0.000 2.410 31 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 31 L C -1.671 175.244 176.870 0.076 0.000 1.152 31 L CA -1.707 53.185 54.840 0.086 0.000 0.855 31 L CB 0.534 42.679 42.059 0.142 0.000 1.129 31 L HN -0.074 nan 8.230 nan 0.000 0.463 32 P HA 0.237 nan 4.420 nan 0.000 0.275 32 P C -1.029 176.305 177.300 0.056 0.000 1.228 32 P CA -0.080 63.051 63.100 0.052 0.000 0.786 32 P CB 0.899 32.625 31.700 0.042 0.000 0.927 33 I N 3.769 124.363 120.570 0.040 0.000 2.382 33 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 33 I C -2.039 174.090 176.117 0.019 0.000 1.002 33 I CA -2.400 58.921 61.300 0.034 0.000 1.135 33 I CB 1.566 39.586 38.000 0.033 0.000 1.288 33 I HN 0.188 nan 8.210 nan 0.000 0.448 34 P HA 0.166 nan 4.420 nan 0.000 0.272 34 P C -0.076 177.225 177.300 0.002 0.000 1.223 34 P CA -0.400 62.702 63.100 0.003 0.000 0.784 34 P CB 0.437 32.133 31.700 -0.006 0.000 0.923 35 N N -0.764 117.936 118.700 0.001 0.000 2.515 35 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 35 N C 0.971 176.479 175.510 -0.003 0.000 1.109 35 N CA 0.597 53.647 53.050 0.000 0.000 0.903 35 N CB -0.846 37.641 38.487 0.001 0.000 0.969 35 N HN 0.320 nan 8.380 nan 0.000 0.450 36 S N -2.360 113.336 115.700 -0.006 0.000 2.607 36 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 36 S C 0.484 175.078 174.600 -0.011 0.000 0.969 36 S CA -0.232 57.962 58.200 -0.010 0.000 0.927 36 S CB -0.347 62.845 63.200 -0.014 0.000 0.772 36 S HN 0.241 nan 8.310 nan 0.000 0.533 37 T N 1.137 115.686 114.554 -0.008 0.000 2.909 37 T HA 0.671 5.021 4.350 -0.000 0.000 0.299 37 T C -0.638 174.061 174.700 -0.002 0.000 1.073 37 T CA -0.361 61.734 62.100 -0.008 0.000 0.999 37 T CB 1.570 70.431 68.868 -0.012 0.000 1.098 37 T HN 0.423 nan 8.240 nan 0.000 0.477 38 A N 3.195 126.014 122.820 -0.001 0.000 2.425 38 A HA 0.573 4.893 4.320 -0.000 0.000 0.249 38 A C 0.301 177.890 177.584 0.007 0.000 1.084 38 A CA -0.251 51.788 52.037 0.002 0.000 0.781 38 A CB 0.157 19.158 19.000 0.001 0.000 1.019 38 A HN 0.779 nan 8.150 nan 0.000 0.490 39 R N 2.791 123.297 120.500 0.009 0.000 2.265 39 R HA 0.544 4.884 4.340 -0.000 0.000 0.328 39 R C -1.560 174.748 176.300 0.014 0.000 0.969 39 R CA -0.344 55.764 56.100 0.015 0.000 0.832 39 R CB 0.381 30.690 30.300 0.015 0.000 1.139 39 R HN 0.680 nan 8.270 nan 0.000 0.457 40 I N 4.436 125.016 120.570 0.017 0.000 2.371 40 I HA 0.173 4.343 4.170 -0.000 0.000 0.282 40 I C -0.127 176.001 176.117 0.019 0.000 1.031 40 I CA -0.582 60.727 61.300 0.015 0.000 1.180 40 I CB 1.308 39.315 38.000 0.012 0.000 1.336 40 I HN 0.588 nan 8.210 nan 0.000 0.467 44 L N 2.134 123.365 121.223 0.013 0.000 2.262 44 L HA 0.593 4.933 4.340 -0.000 0.000 0.197 44 L C 0.796 177.671 176.870 0.008 0.000 1.073 44 L CA 2.500 57.346 54.840 0.009 0.000 0.800 44 L CB 0.349 42.412 42.059 0.007 0.000 0.987 44 L HN 1.101 nan 8.230 nan 0.000 0.470 45 T N -2.216 112.344 114.554 0.009 0.000 2.718 45 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 45 T C -1.614 173.091 174.700 0.008 0.000 1.485 45 T CA -0.649 61.455 62.100 0.007 0.000 0.997 45 T CB 0.912 69.783 68.868 0.005 0.000 1.504 45 T HN 0.050 nan 8.240 nan 0.000 0.497 46 Q N 0.963 120.766 119.800 0.005 0.000 2.320 46 Q HA 0.386 4.726 4.340 -0.000 0.000 0.311 46 Q C 1.405 177.410 176.000 0.008 0.000 1.083 46 Q CA 1.976 57.781 55.803 0.004 0.000 1.001 46 Q CB -0.257 28.481 28.738 -0.000 0.000 1.074 46 Q HN 1.228 nan 8.270 nan 0.000 0.379 47 G N 1.279 110.087 108.800 0.014 0.000 2.184 47 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 47 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 47 G C -0.148 174.764 174.900 0.021 0.000 0.975 47 G CA 0.111 45.222 45.100 0.019 0.000 0.642 47 G HN 0.520 nan 8.290 nan 0.000 0.536 48 V N 2.585 122.510 119.914 0.018 0.000 2.447 48 V HA 0.514 4.634 4.120 -0.000 0.000 0.292 48 V C -1.870 174.234 176.094 0.016 0.000 1.021 48 V CA -1.360 60.948 62.300 0.015 0.000 0.850 48 V CB 2.412 34.241 31.823 0.009 0.000 1.005 48 V HN 0.184 nan 8.190 nan 0.000 0.426 49 P HA 0.278 nan 4.420 nan 0.000 0.276 49 P C -0.063 177.256 177.300 0.031 0.000 1.252 49 P CA -0.159 62.950 63.100 0.015 0.000 0.802 49 P CB 1.241 32.944 31.700 0.004 0.000 1.035 50 S N 1.453 117.172 115.700 0.032 0.000 2.600 50 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 50 S C 0.382 175.040 174.600 0.097 0.000 1.325 50 S CA -0.558 57.683 58.200 0.069 0.000 1.002 50 S CB -0.132 63.103 63.200 0.058 0.000 0.921 50 S HN 0.402 nan 8.310 nan 0.000 0.554 54 V N 0.796 120.626 119.914 -0.140 0.000 2.323 54 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 54 V C 2.090 178.076 176.094 -0.180 0.000 1.041 54 V CA 1.938 64.159 62.300 -0.132 0.000 1.025 54 V CB -0.378 31.385 31.823 -0.099 0.000 0.656 54 V HN 0.136 nan 8.190 nan 0.000 0.451 55 V N 0.747 120.469 119.914 -0.320 0.000 2.287 55 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 55 V C 2.426 178.445 176.094 -0.125 0.000 1.053 55 V CA 2.500 64.634 62.300 -0.276 0.000 1.027 55 V CB -0.727 30.833 31.823 -0.440 0.000 0.646 55 V HN 0.650 nan 8.190 nan 0.000 0.447 56 D N 0.113 120.380 120.400 -0.222 0.000 2.092 56 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 56 D C 2.037 178.312 176.300 -0.042 0.000 0.994 56 D CA 1.804 55.699 54.000 -0.174 0.000 0.828 56 D CB -0.237 40.391 40.800 -0.287 0.000 0.963 56 D HN 0.224 nan 8.370 nan 0.000 0.450 57 V N -0.020 119.853 119.914 -0.068 0.000 2.343 57 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 57 V C 2.750 178.828 176.094 -0.028 0.000 1.051 57 V CA 1.334 63.609 62.300 -0.041 0.000 1.036 57 V CB -0.408 31.389 31.823 -0.044 0.000 0.654 57 V HN 0.134 nan 8.190 nan 0.000 0.451 58 V N 1.038 120.932 119.914 -0.033 0.000 2.287 58 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 58 V C 2.721 178.809 176.094 -0.010 0.000 1.053 58 V CA 2.628 64.914 62.300 -0.022 0.000 1.027 58 V CB -1.260 30.546 31.823 -0.028 0.000 0.646 58 V HN 0.828 nan 8.190 nan 0.000 0.447 59 T N -2.157 112.403 114.554 0.011 0.000 3.113 59 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 59 T C 1.814 176.503 174.700 -0.019 0.000 1.143 59 T CA 0.709 62.817 62.100 0.012 0.000 1.090 59 T CB -0.352 68.551 68.868 0.058 0.000 0.922 59 T HN 0.410 nan 8.240 nan 0.000 0.521 60 R N 0.644 121.131 120.500 -0.021 0.000 2.148 60 R HA 0.172 4.512 4.340 -0.000 0.000 0.227 60 R C 1.277 177.544 176.300 -0.056 0.000 1.103 60 R CA 0.828 56.895 56.100 -0.055 0.000 0.983 60 R CB 0.079 30.354 30.300 -0.042 0.000 0.874 60 R HN 0.593 nan 8.270 nan 0.000 0.451 64 V N 2.622 122.534 119.914 -0.004 0.000 2.398 64 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 64 V C 1.231 177.331 176.094 0.009 0.000 1.026 64 V CA -0.153 62.149 62.300 0.003 0.000 0.868 64 V CB 1.629 33.447 31.823 -0.009 0.000 0.982 64 V HN 0.824 nan 8.190 nan 0.000 0.443 65 E N 3.846 124.062 120.200 0.027 0.000 2.447 65 E HA 0.556 4.906 4.350 -0.000 0.000 0.204 65 E C 0.404 177.018 176.600 0.022 0.000 0.977 65 E CA 0.432 56.852 56.400 0.032 0.000 0.950 65 E CB 1.082 30.824 29.700 0.070 0.000 0.975 65 E HN 0.707 nan 8.360 nan 0.000 0.496 66 A N 0.455 123.284 122.820 0.014 0.000 2.612 66 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 66 A C -1.595 175.991 177.584 0.003 0.000 1.075 66 A CA -0.352 51.687 52.037 0.004 0.000 0.680 66 A CB 1.786 20.786 19.000 0.000 0.000 1.279 66 A HN 0.307 nan 8.150 nan 0.000 0.411 67 A N 0.903 123.720 122.820 -0.005 0.000 2.422 67 A HA 0.790 5.110 4.320 -0.000 0.000 0.302 67 A C -1.010 176.564 177.584 -0.018 0.000 1.041 67 A CA -0.346 51.698 52.037 0.011 0.000 0.708 67 A CB 0.790 19.809 19.000 0.032 0.000 1.257 67 A HN 0.865 nan 8.150 nan 0.000 0.414 68 I N 2.255 122.844 120.570 0.032 0.000 2.474 68 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 68 I C -0.718 175.519 176.117 0.199 0.000 1.005 68 I CA -0.538 60.788 61.300 0.042 0.000 1.113 68 I CB 1.748 39.775 38.000 0.045 0.000 1.289 68 I HN 0.507 nan 8.210 nan 0.000 0.436 69 L N 3.846 125.121 121.223 0.087 0.000 2.350 69 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 69 L C -0.060 176.900 176.870 0.150 0.000 1.015 69 L CA -0.986 53.927 54.840 0.121 0.000 0.821 69 L CB 2.118 44.182 42.059 0.007 0.000 1.370 69 L HN 0.657 nan 8.230 nan 0.000 0.416 70 A N 0.210 122.995 122.820 -0.058 0.000 2.401 70 A HA 0.343 4.663 4.320 -0.000 0.000 0.259 70 A C 1.041 178.610 177.584 -0.026 0.000 1.103 70 A CA -0.138 51.866 52.037 -0.056 0.000 0.789 70 A CB 0.500 19.363 19.000 -0.229 0.000 1.035 70 A HN 0.852 nan 8.150 nan 0.000 0.491 71 T N 1.927 116.476 114.554 -0.008 0.000 2.737 71 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 71 T C 1.498 176.024 174.700 -0.290 0.000 1.040 71 T CA 2.345 64.372 62.100 -0.122 0.000 1.142 71 T CB -0.227 68.577 68.868 -0.108 0.000 0.861 71 T HN 0.817 nan 8.240 nan 0.000 0.456 72 E N 0.567 120.513 120.200 -0.423 0.000 2.209 72 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 72 E C 1.902 178.183 176.600 -0.531 0.000 0.993 72 E CA 0.391 56.402 56.400 -0.649 0.000 0.819 72 E CB -0.413 28.445 29.700 -1.402 0.000 0.745 72 E HN 0.498 nan 8.360 nan 0.000 0.477 73 I N 0.585 120.908 120.570 -0.412 0.000 2.361 73 I HA -0.332 3.838 4.170 -0.000 0.000 0.251 73 I C 1.658 177.608 176.117 -0.279 0.000 1.133 73 I CA 1.209 62.356 61.300 -0.255 0.000 1.413 73 I CB 0.084 37.965 38.000 -0.198 0.000 1.073 73 I HN 0.070 nan 8.210 nan 0.000 0.424 74 K N 0.006 120.169 120.400 -0.395 0.000 2.032 74 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 74 K C 2.093 178.607 176.600 -0.145 0.000 1.048 74 K CA 1.357 57.440 56.287 -0.339 0.000 0.927 74 K CB -0.122 32.156 32.500 -0.370 0.000 0.712 74 K HN 0.372 nan 8.250 nan 0.000 0.441 75 Q N 0.288 119.995 119.800 -0.156 0.000 2.163 75 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 75 Q C 1.737 177.699 176.000 -0.063 0.000 0.954 75 Q CA 1.261 57.006 55.803 -0.097 0.000 0.851 75 Q CB 0.307 28.980 28.738 -0.109 0.000 0.928 75 Q HN 0.449 nan 8.270 nan 0.000 0.459 76 Q N -0.302 119.455 119.800 -0.072 0.000 2.319 76 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 76 Q C 0.284 176.291 176.000 0.012 0.000 0.884 76 Q CA 0.032 55.829 55.803 -0.009 0.000 0.938 76 Q CB 0.678 29.443 28.738 0.045 0.000 1.098 76 Q HN 0.037 nan 8.270 nan 0.000 0.517 77 N N 0.031 118.729 118.700 -0.004 0.000 2.639 77 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 77 N C -2.315 173.220 175.510 0.043 0.000 1.689 77 N CA -1.295 51.761 53.050 0.009 0.000 0.813 77 N CB 0.905 39.387 38.487 -0.009 0.000 1.353 77 N HN -0.078 nan 8.380 nan 0.000 0.510 78 P HA -0.155 nan 4.420 nan 0.000 0.217 78 P C 1.077 178.440 177.300 0.105 0.000 1.150 78 P CA 1.167 64.329 63.100 0.103 0.000 0.832 78 P CB 0.624 32.361 31.700 0.061 0.000 0.787 79 Q N -0.559 119.280 119.800 0.064 0.000 2.050 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 79 Q C 2.381 178.425 176.000 0.072 0.000 0.980 79 Q CA 1.128 56.963 55.803 0.054 0.000 0.840 79 Q CB -0.772 27.988 28.738 0.036 0.000 0.898 79 Q HN 0.203 nan 8.270 nan 0.000 0.424 80 L N 0.150 121.421 121.223 0.079 0.000 2.056 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 80 L C 2.486 179.455 176.870 0.165 0.000 1.078 80 L CA 1.603 56.503 54.840 0.101 0.000 0.749 80 L CB -0.512 41.570 42.059 0.038 0.000 0.901 80 L HN 0.314 nan 8.230 nan 0.000 0.433 81 H N -0.481 118.620 119.070 0.052 0.000 2.289 81 H HA -0.260 4.296 4.556 -0.000 0.000 0.294 81 H C 2.006 177.396 175.328 0.104 0.000 1.095 81 H CA 1.950 58.048 56.048 0.083 0.000 1.256 81 H CB 0.254 30.053 29.762 0.062 0.000 1.359 81 H HN 0.584 nan 8.280 nan 0.000 0.487 82 E N -0.009 120.167 120.200 -0.039 0.000 2.107 82 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 82 E C 2.181 178.779 176.600 -0.003 0.000 0.982 82 E CA 1.660 57.995 56.400 -0.107 0.000 0.809 82 E CB -0.888 28.773 29.700 -0.065 0.000 0.756 82 E HN 0.279 nan 8.360 nan 0.000 0.459 83 T N 0.954 115.541 114.554 0.055 0.000 2.759 83 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 83 T C 1.592 176.370 174.700 0.129 0.000 1.042 83 T CA 1.399 63.549 62.100 0.084 0.000 1.140 83 T CB -0.363 68.558 68.868 0.089 0.000 0.864 83 T HN 0.153 nan 8.240 nan 0.000 0.455 84 L N 0.688 122.013 121.223 0.170 0.000 2.056 84 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 84 L C 2.154 179.121 176.870 0.162 0.000 1.078 84 L CA 1.492 56.470 54.840 0.230 0.000 0.749 84 L CB -0.572 41.686 42.059 0.331 0.000 0.901 84 L HN 0.235 nan 8.230 nan 0.000 0.433 85 L N -1.073 120.193 121.223 0.071 0.000 2.046 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 85 L C 2.349 179.238 176.870 0.032 0.000 1.077 85 L CA 1.782 56.636 54.840 0.022 0.000 0.747 85 L CB -1.131 40.881 42.059 -0.078 0.000 0.896 85 L HN 0.320 nan 8.230 nan 0.000 0.432 86 T N -2.149 112.431 114.554 0.043 0.000 2.708 86 T HA -0.272 4.078 4.350 -0.000 0.000 0.266 86 T C 1.809 176.559 174.700 0.083 0.000 1.037 86 T CA 1.777 63.909 62.100 0.052 0.000 1.146 86 T CB -0.413 68.490 68.868 0.058 0.000 0.865 86 T HN 0.416 nan 8.240 nan 0.000 0.435 87 H N 1.266 120.353 119.070 0.027 0.000 2.353 87 H HA 0.087 4.643 4.556 -0.000 0.000 0.300 87 H C 1.977 177.322 175.328 0.028 0.000 1.090 87 H CA 1.284 57.348 56.048 0.027 0.000 1.327 87 H CB -0.657 29.119 29.762 0.023 0.000 1.383 87 H HN 0.260 nan 8.280 nan 0.000 0.508 88 L N -0.027 121.125 121.223 -0.117 0.000 2.131 88 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 88 L C 2.594 179.404 176.870 -0.102 0.000 1.092 88 L CA 1.557 56.307 54.840 -0.150 0.000 0.759 88 L CB -0.379 41.663 42.059 -0.029 0.000 0.903 88 L HN 0.420 nan 8.230 nan 0.000 0.435 89 E N -0.117 120.054 120.200 -0.049 0.000 2.077 89 E HA -0.257 4.092 4.350 -0.000 0.000 0.193 89 E C 2.238 178.820 176.600 -0.030 0.000 0.989 89 E CA 1.209 57.594 56.400 -0.025 0.000 0.800 89 E CB 0.106 29.804 29.700 -0.004 0.000 0.746 89 E HN 0.504 nan 8.360 nan 0.000 0.452 90 Q N -0.098 119.680 119.800 -0.037 0.000 2.123 90 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 90 Q C 2.191 178.187 176.000 -0.007 0.000 0.966 90 Q CA 0.740 56.538 55.803 -0.008 0.000 0.845 90 Q CB -0.010 28.750 28.738 0.035 0.000 0.907 90 Q HN 0.218 nan 8.270 nan 0.000 0.439 91 L N 1.396 122.547 121.223 -0.119 0.000 2.017 91 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 91 L C 2.485 179.339 176.870 -0.027 0.000 1.073 91 L CA 2.017 56.788 54.840 -0.115 0.000 0.745 91 L CB -0.598 41.295 42.059 -0.277 0.000 0.894 91 L HN 0.286 nan 8.230 nan 0.000 0.432 92 Q N -1.385 118.392 119.800 -0.038 0.000 2.124 92 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 92 Q C 1.981 177.988 176.000 0.011 0.000 0.977 92 Q CA 1.774 57.570 55.803 -0.012 0.000 0.850 92 Q CB -0.554 28.175 28.738 -0.015 0.000 0.901 92 Q HN 0.657 nan 8.270 nan 0.000 0.429 93 Q N -0.057 119.751 119.800 0.014 0.000 2.020 93 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 93 Q C 2.274 178.297 176.000 0.039 0.000 0.982 93 Q CA 1.443 57.252 55.803 0.011 0.000 0.838 93 Q CB -0.254 28.478 28.738 -0.010 0.000 0.899 93 Q HN 0.532 nan 8.270 nan 0.000 0.423 94 H N 0.911 119.965 119.070 -0.028 0.000 2.353 94 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 94 H C 1.812 177.127 175.328 -0.021 0.000 1.103 94 H CA 1.669 57.704 56.048 -0.022 0.000 1.293 94 H CB 0.255 30.003 29.762 -0.024 0.000 1.372 94 H HN 0.331 nan 8.280 nan 0.000 0.501 95 Q N -1.120 118.748 119.800 0.113 0.000 2.311 95 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 95 Q C 1.150 177.168 176.000 0.030 0.000 0.954 95 Q CA 0.564 56.394 55.803 0.046 0.000 0.885 95 Q CB 0.541 29.284 28.738 0.010 0.000 0.963 95 Q HN 0.656 nan 8.270 nan 0.000 0.471 96 G N 2.218 111.034 108.800 0.028 0.000 2.160 96 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 96 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 96 G C -0.174 174.728 174.900 0.005 0.000 1.022 96 G CA 0.508 45.615 45.100 0.012 0.000 0.741 96 G HN 0.455 nan 8.290 nan 0.000 0.508 97 N N -1.284 117.418 118.700 0.004 0.000 3.283 97 N HA 0.771 5.511 4.740 -0.000 0.000 0.338 97 N C -0.846 174.664 175.510 0.001 0.000 1.517 97 N CA -0.044 53.006 53.050 0.001 0.000 0.733 97 N CB 1.388 39.874 38.487 -0.001 0.000 1.797 97 N HN 0.330 nan 8.380 nan 0.000 0.637 98 T N 0.096 114.651 114.554 0.003 0.000 2.906 98 T HA 0.512 4.862 4.350 -0.000 0.000 0.302 98 T C -0.873 173.830 174.700 0.005 0.000 1.002 98 T CA -0.611 61.492 62.100 0.004 0.000 0.988 98 T CB -0.421 68.451 68.868 0.006 0.000 0.972 98 T HN 0.408 nan 8.240 nan 0.000 0.447 99 I N 5.410 125.981 120.570 0.001 0.000 2.363 99 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 99 I C 0.676 176.796 176.117 0.004 0.000 1.075 99 I CA -0.443 60.857 61.300 0.000 0.000 1.333 99 I CB 0.723 38.717 38.000 -0.011 0.000 1.415 99 I HN 0.459 nan 8.210 nan 0.000 0.502 100 K N 7.295 127.698 120.400 0.006 0.000 2.339 100 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 100 K C -0.962 175.630 176.600 -0.013 0.000 1.050 100 K CA -0.307 55.983 56.287 0.005 0.000 0.956 100 K CB 0.598 33.103 32.500 0.008 0.000 0.990 100 K HN 0.424 nan 8.250 nan 0.000 0.475 101 I N 3.564 124.121 120.570 -0.021 0.000 2.378 101 I HA 0.185 4.354 4.170 -0.000 0.000 0.291 101 I C -0.315 175.715 176.117 -0.146 0.000 0.992 101 I CA 0.041 61.285 61.300 -0.093 0.000 1.154 101 I CB 1.862 39.824 38.000 -0.063 0.000 1.315 101 I HN 0.744 nan 8.210 nan 0.000 0.448 102 S N 4.614 120.157 115.700 -0.261 0.000 2.627 102 S HA 0.782 5.252 4.470 -0.000 0.000 0.283 102 S C -1.394 172.957 174.600 -0.415 0.000 1.127 102 S CA -0.771 57.303 58.200 -0.209 0.000 0.863 102 S CB 1.476 64.653 63.200 -0.038 0.000 1.121 102 S HN 0.322 nan 8.310 nan 0.000 0.479 103 Y N 0.463 120.800 120.300 0.062 0.000 2.425 103 Y HA 0.701 5.251 4.550 -0.000 0.000 0.344 103 Y C 0.659 176.591 175.900 0.053 0.000 0.969 103 Y CA -0.415 57.716 58.100 0.051 0.000 1.052 103 Y CB 2.540 41.004 38.460 0.008 0.000 1.215 103 Y HN 1.064 nan 8.280 nan 0.000 0.451 104 T N -2.646 112.037 114.554 0.215 0.000 2.864 104 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 104 T C -0.151 174.632 174.700 0.139 0.000 1.082 104 T CA -0.978 61.215 62.100 0.155 0.000 1.009 104 T CB 1.212 70.167 68.868 0.146 0.000 1.234 104 T HN 0.624 nan 8.240 nan 0.000 0.526 105 T N -0.930 113.686 114.554 0.102 0.000 2.900 105 T HA 0.142 4.492 4.350 -0.000 0.000 0.307 105 T C 1.069 175.864 174.700 0.159 0.000 1.065 105 T CA 0.184 62.336 62.100 0.087 0.000 1.105 105 T CB 0.375 69.280 68.868 0.062 0.000 0.979 105 T HN 0.863 nan 8.240 nan 0.000 0.544 106 H N 0.966 120.053 119.070 0.029 0.000 2.387 106 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 106 H C 1.945 177.375 175.328 0.169 0.000 1.099 106 H CA 2.119 58.220 56.048 0.088 0.000 1.315 106 H CB -0.105 29.710 29.762 0.088 0.000 1.380 106 H HN 0.693 nan 8.280 nan 0.000 0.513 107 E N 0.189 120.407 120.200 0.031 0.000 2.085 107 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 107 E C 2.230 178.828 176.600 -0.003 0.000 0.994 107 E CA 1.360 57.741 56.400 -0.031 0.000 0.801 107 E CB -0.284 29.426 29.700 0.017 0.000 0.743 107 E HN 0.548 nan 8.360 nan 0.000 0.453 108 Q N -0.219 119.613 119.800 0.053 0.000 2.123 108 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 108 Q C 1.978 178.025 176.000 0.078 0.000 0.966 108 Q CA 0.910 56.746 55.803 0.054 0.000 0.845 108 Q CB -0.595 28.180 28.738 0.062 0.000 0.907 108 Q HN 0.259 nan 8.270 nan 0.000 0.439 109 F N 0.954 120.894 119.950 -0.017 0.000 2.065 109 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 109 F C 1.882 177.660 175.800 -0.037 0.000 1.112 109 F CA 2.035 60.037 58.000 0.002 0.000 1.212 109 F CB -0.058 38.991 39.000 0.082 0.000 0.975 109 F HN 0.034 nan 8.300 nan 0.000 0.476 110 K N 0.117 120.597 120.400 0.132 0.000 2.063 110 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 110 K C 2.109 178.677 176.600 -0.052 0.000 1.048 110 K CA 1.827 58.124 56.287 0.017 0.000 0.928 110 K CB -0.177 32.273 32.500 -0.083 0.000 0.713 110 K HN 0.226 nan 8.250 nan 0.000 0.442 111 K N 0.555 120.925 120.400 -0.050 0.000 2.057 111 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 111 K C 1.974 178.522 176.600 -0.086 0.000 1.049 111 K CA 1.186 57.441 56.287 -0.054 0.000 0.931 111 K CB -0.069 32.411 32.500 -0.034 0.000 0.714 111 K HN 0.078 nan 8.250 nan 0.000 0.440 112 L N 0.730 121.875 121.223 -0.130 0.000 2.131 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 112 L C 2.604 179.353 176.870 -0.201 0.000 1.092 112 L CA 1.576 56.313 54.840 -0.170 0.000 0.759 112 L CB -1.052 40.875 42.059 -0.221 0.000 0.903 112 L HN 0.419 nan 8.230 nan 0.000 0.435 113 T N -2.494 111.912 114.554 -0.247 0.000 2.849 113 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 113 T C 1.884 176.526 174.700 -0.096 0.000 1.066 113 T CA 0.958 62.946 62.100 -0.187 0.000 1.130 113 T CB -0.343 68.441 68.868 -0.139 0.000 0.864 113 T HN 0.329 nan 8.240 nan 0.000 0.481 114 A N 1.865 124.638 122.820 -0.078 0.000 2.070 114 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 114 A C 1.941 179.496 177.584 -0.049 0.000 1.159 114 A CA 1.531 53.538 52.037 -0.050 0.000 0.656 114 A CB -0.449 18.527 19.000 -0.040 0.000 0.800 114 A HN 0.541 nan 8.150 nan 0.000 0.453 115 D N -0.323 120.039 120.400 -0.064 0.000 2.349 115 D HA 0.072 4.712 4.640 -0.000 0.000 0.214 115 D C 0.987 177.253 176.300 -0.056 0.000 1.063 115 D CA 0.729 54.695 54.000 -0.056 0.000 0.847 115 D CB 0.062 40.824 40.800 -0.062 0.000 0.933 115 D HN 0.519 nan 8.370 nan 0.000 0.513 116 S N 0.050 115.713 115.700 -0.061 0.000 2.614 116 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 116 S C 1.272 175.852 174.600 -0.033 0.000 1.303 116 S CA -0.469 57.699 58.200 -0.052 0.000 1.000 116 S CB 1.893 65.057 63.200 -0.059 0.000 0.935 116 S HN -0.160 nan 8.310 nan 0.000 0.551 117 Q N 0.396 120.180 119.800 -0.026 0.000 2.137 117 Q HA 0.292 4.632 4.340 -0.000 0.000 0.198 117 Q C 0.678 176.672 176.000 -0.010 0.000 0.960 117 Q CA 1.294 57.087 55.803 -0.017 0.000 0.847 117 Q CB -0.385 28.345 28.738 -0.013 0.000 0.915 117 Q HN 0.906 nan 8.270 nan 0.000 0.448 118 A N -0.605 122.210 122.820 -0.008 0.000 2.605 118 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 118 A C -1.398 176.191 177.584 0.008 0.000 1.062 118 A CA -0.612 51.425 52.037 0.001 0.000 0.682 118 A CB 1.536 20.538 19.000 0.004 0.000 1.278 118 A HN -0.076 nan 8.150 nan 0.000 0.410 119 V N 2.077 122.002 119.914 0.019 0.000 2.357 119 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 119 V C -0.453 175.667 176.094 0.043 0.000 1.018 119 V CA -0.121 62.202 62.300 0.039 0.000 0.841 119 V CB 1.169 33.021 31.823 0.048 0.000 0.991 119 V HN 0.647 nan 8.190 nan 0.000 0.437 120 I N 5.391 125.991 120.570 0.050 0.000 2.297 120 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 120 I C 0.549 176.705 176.117 0.065 0.000 1.033 120 I CA -0.172 61.154 61.300 0.043 0.000 1.253 120 I CB 0.743 38.759 38.000 0.028 0.000 1.396 120 I HN 0.524 nan 8.210 nan 0.000 0.476 121 R N 5.673 126.208 120.500 0.058 0.000 2.221 121 R HA 0.365 4.705 4.340 -0.000 0.000 0.327 121 R C 0.109 176.447 176.300 0.064 0.000 1.033 121 R CA -0.236 55.905 56.100 0.069 0.000 0.887 121 R CB 1.010 31.342 30.300 0.054 0.000 1.057 121 R HN 0.803 nan 8.270 nan 0.000 0.455 122 S N 2.179 117.933 115.700 0.090 0.000 2.730 122 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 122 S C 0.983 175.623 174.600 0.068 0.000 1.153 122 S CA -0.431 57.818 58.200 0.082 0.000 0.995 122 S CB 1.684 64.964 63.200 0.134 0.000 1.058 122 S HN 0.689 nan 8.310 nan 0.000 0.552 123 G N -0.664 108.169 108.800 0.056 0.000 3.088 123 G HA2 0.155 4.115 3.960 -0.000 0.000 0.212 123 G HA3 0.155 4.115 3.960 -0.000 0.000 0.212 123 G C 0.228 175.151 174.900 0.039 0.000 1.173 123 G CA -0.225 44.898 45.100 0.039 0.000 0.779 123 G HN 0.747 nan 8.290 nan 0.000 0.540 124 E N -0.376 119.862 120.200 0.064 0.000 2.415 124 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 124 E C 0.699 177.299 176.600 -0.000 0.000 0.995 124 E CA -0.044 56.386 56.400 0.050 0.000 0.915 124 E CB 0.471 30.227 29.700 0.093 0.000 0.951 124 E HN 0.048 nan 8.360 nan 0.000 0.449 125 C N 3.257 122.547 119.300 -0.016 0.000 3.065 125 C HA 0.187 4.647 4.460 -0.000 0.000 0.285 125 C C 0.683 175.632 174.990 -0.069 0.000 1.257 125 C CA 0.414 59.407 59.018 -0.041 0.000 1.691 125 C CB -1.130 26.593 27.740 -0.028 0.000 2.089 125 C HN 0.781 nan 8.230 nan 0.000 0.630 126 S N 2.277 117.935 115.700 -0.070 0.000 2.589 126 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 126 S C -2.880 171.631 174.600 -0.149 0.000 1.342 126 S CA -0.516 57.631 58.200 -0.088 0.000 1.005 126 S CB -0.094 63.067 63.200 -0.066 0.000 0.909 126 S HN 0.179 nan 8.310 nan 0.000 0.555 127 P HA 0.289 nan 4.420 nan 0.000 0.279 127 P C -0.781 176.396 177.300 -0.205 0.000 1.239 127 P CA -0.133 62.814 63.100 -0.255 0.000 0.789 127 P CB -0.328 31.297 31.700 -0.126 0.000 0.933 128 Y N -0.379 119.749 120.300 -0.287 0.000 3.825 128 Y HA -0.234 4.316 4.550 -0.000 0.000 0.221 128 Y C 0.868 176.532 175.900 -0.394 0.000 1.195 128 Y CA 0.658 58.533 58.100 -0.374 0.000 1.699 128 Y CB -2.600 35.639 38.460 -0.369 0.000 1.531 128 Y HN 0.452 nan 8.280 nan 0.000 0.640 129 A N 1.146 123.757 122.820 -0.348 0.000 3.056 129 A HA 0.458 4.778 4.320 -0.000 0.000 0.274 129 A C 0.242 177.445 177.584 -0.634 0.000 1.661 129 A CA -0.205 51.419 52.037 -0.688 0.000 1.363 129 A CB -0.330 18.278 19.000 -0.653 0.000 1.139 129 A HN 0.366 nan 8.150 nan 0.000 0.598 130 N N 0.101 118.583 118.700 -0.363 0.000 2.287 130 N HA 0.484 5.224 4.740 -0.000 0.000 0.289 130 N C -1.742 173.913 175.510 0.241 0.000 1.066 130 N CA -0.337 52.739 53.050 0.043 0.000 0.841 130 N CB 2.442 40.909 38.487 -0.034 0.000 1.599 130 N HN 0.216 nan 8.380 nan 0.000 0.476 131 V N 2.408 122.665 119.914 0.570 0.000 2.888 131 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 131 V C -1.146 175.199 176.094 0.418 0.000 1.114 131 V CA -0.698 61.919 62.300 0.529 0.000 0.940 131 V CB 2.059 34.154 31.823 0.455 0.000 1.021 131 V HN 0.559 nan 8.190 nan 0.000 0.426 132 I N 6.916 127.658 120.570 0.285 0.000 2.315 132 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 132 I C -0.427 175.726 176.117 0.059 0.000 1.006 132 I CA -0.299 61.034 61.300 0.054 0.000 1.265 132 I CB 1.338 39.255 38.000 -0.139 0.000 1.387 132 I HN 0.391 nan 8.210 nan 0.000 0.475 133 L N 6.149 127.397 121.223 0.042 0.000 2.289 133 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 133 L C -0.716 176.156 176.870 0.003 0.000 1.049 133 L CA -0.567 54.289 54.840 0.028 0.000 0.804 133 L CB 1.393 43.469 42.059 0.029 0.000 1.195 133 L HN 0.623 nan 8.230 nan 0.000 0.428 134 C N 2.721 122.022 119.300 0.001 0.000 2.303 134 C HA 0.693 5.153 4.460 -0.000 0.000 0.326 134 C C 0.837 175.836 174.990 0.016 0.000 1.285 134 C CA -1.090 57.924 59.018 -0.006 0.000 1.675 134 C CB 0.596 28.326 27.740 -0.017 0.000 2.289 134 C HN 0.862 nan 8.230 nan 0.000 0.512 135 A N 2.828 125.661 122.820 0.022 0.000 2.409 135 A HA 0.739 5.059 4.320 -0.000 0.000 0.262 135 A C 0.482 178.148 177.584 0.138 0.000 1.113 135 A CA 0.345 52.415 52.037 0.054 0.000 0.790 135 A CB -0.070 18.958 19.000 0.046 0.000 1.046 135 A HN 1.498 nan 8.150 nan 0.000 0.496 136 G N 0.023 108.899 108.800 0.126 0.000 2.556 136 G HA2 0.625 4.585 3.960 -0.000 0.000 0.294 136 G HA3 0.625 4.585 3.960 -0.000 0.000 0.294 136 G C -1.033 173.880 174.900 0.022 0.000 1.516 136 G CA 0.169 45.366 45.100 0.161 0.000 0.824 136 G HN 1.914 nan 8.290 nan 0.000 0.535 137 V N -1.602 118.272 119.914 -0.067 0.000 3.001 137 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 137 V C 0.596 176.632 176.094 -0.096 0.000 1.099 137 V CA -0.336 61.924 62.300 -0.067 0.000 0.989 137 V CB 1.228 33.011 31.823 -0.066 0.000 1.040 137 V HN 1.046 nan 8.190 nan 0.000 0.434 138 T N 0.000 114.519 114.554 -0.058 0.000 3.816 138 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 138 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 138 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658