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_H DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.508 175.510 -0.003 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 1.671 122.067 120.400 -0.006 0.000 2.355 3 K HA 0.449 4.769 4.320 0.000 0.000 0.270 3 K C 0.500 177.095 176.600 -0.008 0.000 1.003 3 K CA 1.250 57.533 56.287 -0.007 0.000 0.957 3 K CB 0.887 33.383 32.500 -0.007 0.000 0.939 3 K HN 0.884 nan 8.250 nan 0.000 0.482 4 G N 0.256 109.050 108.800 -0.010 0.000 2.500 4 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 4 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 4 G C 0.295 175.188 174.900 -0.012 0.000 1.283 4 G CA -0.140 44.953 45.100 -0.012 0.000 0.960 4 G HN 0.626 nan 8.290 nan 0.000 0.528 5 T N -3.319 111.227 114.554 -0.013 0.000 3.016 5 T HA 0.449 4.799 4.350 0.000 0.000 0.271 5 T C 0.600 175.293 174.700 -0.013 0.000 0.968 5 T CA 0.983 63.075 62.100 -0.013 0.000 0.891 5 T CB 0.552 69.411 68.868 -0.015 0.000 1.149 5 T HN 1.261 nan 8.240 nan 0.000 0.524 6 V N 3.464 123.371 119.914 -0.012 0.000 2.299 6 V HA 0.369 4.489 4.120 0.000 0.000 0.255 6 V C 1.116 177.205 176.094 -0.009 0.000 1.100 6 V CA -0.207 62.087 62.300 -0.011 0.000 0.938 6 V CB 0.048 31.865 31.823 -0.010 0.000 1.139 6 V HN 0.476 nan 8.190 nan 0.000 0.490 7 L N 2.204 123.422 121.223 -0.009 0.000 2.416 7 L HA 0.169 4.509 4.340 0.000 0.000 0.216 7 L C 1.486 178.352 176.870 -0.006 0.000 1.098 7 L CA 0.289 55.124 54.840 -0.008 0.000 0.840 7 L CB -0.046 42.008 42.059 -0.008 0.000 0.981 7 L HN 0.621 nan 8.230 nan 0.000 0.462 8 N N 0.758 119.454 118.700 -0.007 0.000 2.492 8 N HA -0.074 4.666 4.740 0.000 0.000 0.262 8 N C 1.187 176.695 175.510 -0.004 0.000 1.202 8 N CA 0.468 53.515 53.050 -0.005 0.000 0.926 8 N CB 1.380 39.864 38.487 -0.006 0.000 1.078 8 N HN 0.086 nan 8.380 nan 0.000 0.454 9 S N 3.160 118.858 115.700 -0.003 0.000 2.383 9 S HA -0.078 4.392 4.470 0.000 0.000 0.227 9 S C 1.236 175.835 174.600 -0.001 0.000 1.026 9 S CA 0.610 58.809 58.200 -0.002 0.000 0.981 9 S CB 0.004 63.203 63.200 -0.001 0.000 0.818 9 S HN 0.593 nan 8.310 nan 0.000 0.472 10 E N 1.609 121.808 120.200 -0.001 0.000 2.072 10 E HA 0.102 4.452 4.350 0.000 0.000 0.190 10 E C 2.109 178.709 176.600 -0.000 0.000 0.982 10 E CA 0.812 57.212 56.400 0.000 0.000 0.803 10 E CB -0.492 29.209 29.700 0.001 0.000 0.755 10 E HN 0.608 nan 8.360 nan 0.000 0.453 11 I N 0.947 121.516 120.570 -0.002 0.000 2.179 11 I HA -0.259 3.911 4.170 0.000 0.000 0.242 11 I C 2.313 178.428 176.117 -0.002 0.000 1.088 11 I CA 0.937 62.236 61.300 -0.003 0.000 1.357 11 I CB -0.236 37.760 38.000 -0.006 0.000 1.051 11 I HN -0.033 nan 8.210 nan 0.000 0.409 12 S N -0.015 115.683 115.700 -0.003 0.000 2.370 12 S HA -0.221 4.249 4.470 0.000 0.000 0.226 12 S C 2.183 176.782 174.600 -0.001 0.000 1.033 12 S CA 1.847 60.046 58.200 -0.003 0.000 1.011 12 S CB -0.312 62.886 63.200 -0.003 0.000 0.852 12 S HN 0.445 nan 8.310 nan 0.000 0.457 13 S N 0.984 116.684 115.700 -0.001 0.000 2.356 13 S HA -0.114 4.356 4.470 0.000 0.000 0.223 13 S C 2.139 176.739 174.600 0.000 0.000 1.032 13 S CA 1.565 59.765 58.200 -0.000 0.000 1.005 13 S CB -0.498 62.702 63.200 -0.000 0.000 0.867 13 S HN 0.463 nan 8.310 nan 0.000 0.449 14 V N 0.205 120.119 119.914 0.000 0.000 2.427 14 V HA -0.019 4.101 4.120 0.000 0.000 0.248 14 V C 2.164 178.259 176.094 0.002 0.000 1.051 14 V CA 1.715 64.015 62.300 0.001 0.000 1.048 14 V CB -1.022 30.801 31.823 0.001 0.000 0.666 14 V HN 0.541 nan 8.190 nan 0.000 0.456 15 I N 2.406 122.977 120.570 0.002 0.000 2.264 15 I HA -0.223 3.947 4.170 0.000 0.000 0.248 15 I C 2.875 178.995 176.117 0.004 0.000 1.111 15 I CA 2.093 63.395 61.300 0.003 0.000 1.382 15 I CB -0.435 37.567 38.000 0.002 0.000 1.060 15 I HN 0.588 nan 8.210 nan 0.000 0.418 16 S N 0.479 116.180 115.700 0.002 0.000 2.481 16 S HA -0.106 4.364 4.470 0.000 0.000 0.231 16 S C 1.979 176.581 174.600 0.004 0.000 0.996 16 S CA 0.599 58.801 58.200 0.003 0.000 0.942 16 S CB -0.285 62.916 63.200 0.001 0.000 0.768 16 S HN 0.394 nan 8.310 nan 0.000 0.520 17 R N 0.017 120.520 120.500 0.004 0.000 2.276 17 R HA 0.390 4.730 4.340 0.000 0.000 0.196 17 R C 0.060 176.363 176.300 0.006 0.000 0.961 17 R CA -0.111 55.991 56.100 0.004 0.000 1.024 17 R CB -0.120 30.181 30.300 0.002 0.000 0.940 17 R HN 0.401 nan 8.270 nan 0.000 0.480 18 L N 0.620 121.848 121.223 0.008 0.000 2.453 18 L HA 0.127 4.467 4.340 0.000 0.000 0.272 18 L C 0.882 177.765 176.870 0.022 0.000 1.182 18 L CA -0.160 54.688 54.840 0.013 0.000 0.858 18 L CB 0.721 42.789 42.059 0.015 0.000 1.120 18 L HN 0.149 nan 8.230 nan 0.000 0.474 19 G N 0.422 109.238 108.800 0.027 0.000 2.597 19 G HA2 0.223 4.183 3.960 0.000 0.000 0.317 19 G HA3 0.223 4.183 3.960 0.000 0.000 0.317 19 G C -0.998 173.954 174.900 0.087 0.000 1.230 19 G CA -0.560 44.570 45.100 0.050 0.000 0.996 19 G HN 0.718 nan 8.290 nan 0.000 0.490 20 H N -0.487 118.579 119.070 -0.006 0.000 3.094 20 H HA 0.068 4.624 4.556 -0.000 0.000 0.320 20 H C 1.547 176.869 175.328 -0.009 0.000 1.000 20 H CA 1.754 57.798 56.048 -0.007 0.000 1.413 20 H CB 0.474 30.232 29.762 -0.006 0.000 1.405 20 H HN 1.019 nan 8.280 nan 0.000 0.586 21 T N 0.762 115.203 114.554 -0.189 0.000 7.776 21 T HA -0.230 4.120 4.350 0.000 0.000 0.302 21 T C 0.053 174.693 174.700 -0.100 0.000 2.093 21 T CA 0.986 62.948 62.100 -0.229 0.000 3.360 21 T CB -1.628 67.034 68.868 -0.344 0.000 1.793 21 T HN 0.674 nan 8.240 nan 0.000 1.076 22 D N 2.918 123.289 120.400 -0.049 0.000 2.423 22 D HA 0.480 5.120 4.640 0.000 0.000 0.238 22 D C 0.980 177.264 176.300 -0.027 0.000 1.142 22 D CA 1.330 55.311 54.000 -0.032 0.000 0.884 22 D CB 1.411 42.204 40.800 -0.011 0.000 1.199 22 D HN 0.857 nan 8.370 nan 0.000 0.438 23 T N -1.109 113.425 114.554 -0.033 0.000 2.912 23 T HA 0.659 5.009 4.350 0.000 0.000 0.288 23 T C -0.691 173.995 174.700 -0.022 0.000 1.030 23 T CA -0.945 61.136 62.100 -0.032 0.000 1.020 23 T CB 1.484 70.318 68.868 -0.057 0.000 1.056 23 T HN 0.113 nan 8.240 nan 0.000 0.480 24 L N 2.138 123.353 121.223 -0.012 0.000 2.436 24 L HA 0.680 5.020 4.340 0.000 0.000 0.268 24 L C -1.032 175.846 176.870 0.013 0.000 0.974 24 L CA -0.736 54.104 54.840 -0.001 0.000 0.826 24 L CB 2.261 44.324 42.059 0.006 0.000 1.291 24 L HN 0.754 nan 8.230 nan 0.000 0.406 25 V N 4.881 124.809 119.914 0.024 0.000 2.483 25 V HA 0.597 4.717 4.120 0.000 0.000 0.295 25 V C -0.423 175.729 176.094 0.097 0.000 1.035 25 V CA -0.778 61.565 62.300 0.071 0.000 0.896 25 V CB 1.844 33.703 31.823 0.061 0.000 0.986 25 V HN 0.448 nan 8.190 nan 0.000 0.447 26 V N 4.388 124.390 119.914 0.146 0.000 2.384 26 V HA 0.521 4.641 4.120 0.000 0.000 0.287 26 V C 0.094 176.381 176.094 0.321 0.000 1.020 26 V CA -0.412 61.964 62.300 0.126 0.000 0.850 26 V CB 1.363 33.147 31.823 -0.064 0.000 0.987 26 V HN 1.169 nan 8.190 nan 0.000 0.436 27 C N 2.492 121.960 119.300 0.280 0.000 2.913 27 C HA 0.957 5.417 4.460 0.000 0.000 0.322 27 C C -0.096 175.052 174.990 0.264 0.000 1.292 27 C CA -0.804 58.396 59.018 0.305 0.000 1.649 27 C CB 1.542 29.419 27.740 0.228 0.000 2.139 27 C HN 0.880 nan 8.230 nan 0.000 0.475 28 D N 0.602 121.103 120.400 0.168 0.000 2.451 28 D HA 0.497 5.137 4.640 0.000 0.000 0.259 28 D C 1.088 177.424 176.300 0.060 0.000 1.201 28 D CA -0.090 53.967 54.000 0.094 0.000 1.028 28 D CB 0.880 41.671 40.800 -0.015 0.000 1.095 28 D HN 0.876 nan 8.370 nan 0.000 0.539 29 A N -0.547 122.291 122.820 0.031 0.000 2.125 29 A HA 0.143 4.463 4.320 0.000 0.000 0.219 29 A C 1.839 179.430 177.584 0.012 0.000 1.156 29 A CA 1.403 53.453 52.037 0.023 0.000 0.671 29 A CB -1.034 17.973 19.000 0.010 0.000 0.794 29 A HN 0.672 nan 8.150 nan 0.000 0.459 30 G N -1.538 107.260 108.800 -0.004 0.000 3.159 30 G HA2 0.400 4.360 3.960 0.000 0.000 0.232 30 G HA3 0.400 4.360 3.960 0.000 0.000 0.232 30 G C 0.196 175.105 174.900 0.016 0.000 1.116 30 G CA -0.218 44.876 45.100 -0.010 0.000 0.767 30 G HN 0.348 nan 8.290 nan 0.000 0.547 31 L N 2.922 124.173 121.223 0.047 0.000 2.410 31 L HA 0.399 4.739 4.340 0.000 0.000 0.273 31 L C -1.681 175.238 176.870 0.082 0.000 1.152 31 L CA -1.692 53.205 54.840 0.095 0.000 0.855 31 L CB 0.569 42.718 42.059 0.150 0.000 1.129 31 L HN -0.082 nan 8.230 nan 0.000 0.463 32 P HA 0.234 nan 4.420 nan 0.000 0.275 32 P C -1.041 176.295 177.300 0.059 0.000 1.228 32 P CA -0.070 63.064 63.100 0.056 0.000 0.786 32 P CB 0.911 32.638 31.700 0.046 0.000 0.927 33 I N 3.701 124.297 120.570 0.044 0.000 2.382 33 I HA 0.267 4.437 4.170 0.000 0.000 0.286 33 I C -2.086 174.044 176.117 0.023 0.000 1.002 33 I CA -2.397 58.926 61.300 0.038 0.000 1.135 33 I CB 1.544 39.566 38.000 0.037 0.000 1.288 33 I HN 0.163 nan 8.210 nan 0.000 0.448 34 P HA 0.130 nan 4.420 nan 0.000 0.271 34 P C 0.037 177.339 177.300 0.004 0.000 1.218 34 P CA -0.327 62.777 63.100 0.006 0.000 0.780 34 P CB 0.432 32.130 31.700 -0.004 0.000 0.901 35 N N -0.657 118.045 118.700 0.003 0.000 2.521 35 N HA -0.111 4.629 4.740 0.000 0.000 0.188 35 N C 0.923 176.432 175.510 -0.001 0.000 1.146 35 N CA 0.574 53.625 53.050 0.002 0.000 0.893 35 N CB -0.833 37.656 38.487 0.003 0.000 0.975 35 N HN 0.306 nan 8.380 nan 0.000 0.451 36 S N -2.437 113.261 115.700 -0.005 0.000 2.607 36 S HA 0.065 4.535 4.470 0.000 0.000 0.224 36 S C 0.479 175.073 174.600 -0.009 0.000 0.969 36 S CA -0.245 57.950 58.200 -0.008 0.000 0.927 36 S CB -0.356 62.837 63.200 -0.012 0.000 0.772 36 S HN 0.240 nan 8.310 nan 0.000 0.533 37 T N 1.106 115.656 114.554 -0.006 0.000 2.903 37 T HA 0.672 5.022 4.350 0.000 0.000 0.299 37 T C -0.685 174.015 174.700 -0.000 0.000 1.093 37 T CA -0.361 61.735 62.100 -0.006 0.000 1.002 37 T CB 1.595 70.458 68.868 -0.009 0.000 1.127 37 T HN 0.416 nan 8.240 nan 0.000 0.488 38 A N 3.182 126.002 122.820 0.000 0.000 2.425 38 A HA 0.583 4.903 4.320 0.000 0.000 0.249 38 A C 0.285 177.874 177.584 0.008 0.000 1.084 38 A CA -0.242 51.797 52.037 0.003 0.000 0.781 38 A CB 0.210 19.212 19.000 0.002 0.000 1.019 38 A HN 0.741 nan 8.150 nan 0.000 0.490 39 R N 2.676 123.182 120.500 0.010 0.000 2.265 39 R HA 0.523 4.863 4.340 0.000 0.000 0.328 39 R C -1.499 174.809 176.300 0.014 0.000 0.969 39 R CA -0.303 55.807 56.100 0.015 0.000 0.832 39 R CB 0.421 30.730 30.300 0.015 0.000 1.139 39 R HN 0.718 nan 8.270 nan 0.000 0.457 40 I N 4.182 124.762 120.570 0.016 0.000 2.371 40 I HA 0.149 4.319 4.170 0.000 0.000 0.282 40 I C -0.048 176.079 176.117 0.017 0.000 1.031 40 I CA -0.545 60.763 61.300 0.014 0.000 1.180 40 I CB 1.315 39.322 38.000 0.010 0.000 1.336 40 I HN 0.528 nan 8.210 nan 0.000 0.467 44 L N 2.147 123.378 121.223 0.012 0.000 2.262 44 L HA 0.582 4.922 4.340 0.000 0.000 0.197 44 L C 0.860 177.735 176.870 0.008 0.000 1.073 44 L CA 2.605 57.450 54.840 0.009 0.000 0.800 44 L CB 0.258 42.321 42.059 0.007 0.000 0.987 44 L HN 1.067 nan 8.230 nan 0.000 0.470 45 T N -2.391 112.168 114.554 0.009 0.000 2.711 45 T HA 0.301 4.651 4.350 0.000 0.000 0.302 45 T C -1.609 173.096 174.700 0.009 0.000 1.373 45 T CA -0.647 61.458 62.100 0.008 0.000 1.000 45 T CB 0.913 69.784 68.868 0.005 0.000 1.483 45 T HN 0.044 nan 8.240 nan 0.000 0.499 46 Q N 0.907 120.711 119.800 0.007 0.000 2.262 46 Q HA 0.401 4.741 4.340 0.000 0.000 0.298 46 Q C 1.359 177.365 176.000 0.010 0.000 1.083 46 Q CA 1.884 57.691 55.803 0.007 0.000 0.962 46 Q CB -0.163 28.576 28.738 0.002 0.000 1.104 46 Q HN 1.188 nan 8.270 nan 0.000 0.376 47 G N 1.358 110.168 108.800 0.017 0.000 2.168 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 47 G C -0.188 174.726 174.900 0.023 0.000 0.977 47 G CA 0.165 45.279 45.100 0.022 0.000 0.659 47 G HN 0.519 nan 8.290 nan 0.000 0.533 48 V N 1.851 121.776 119.914 0.019 0.000 2.447 48 V HA 0.529 4.649 4.120 0.000 0.000 0.292 48 V C -1.920 174.184 176.094 0.015 0.000 1.021 48 V CA -1.513 60.796 62.300 0.015 0.000 0.850 48 V CB 2.313 34.142 31.823 0.009 0.000 1.005 48 V HN 0.173 nan 8.190 nan 0.000 0.426 49 P HA 0.289 nan 4.420 nan 0.000 0.278 49 P C -0.025 177.292 177.300 0.028 0.000 1.258 49 P CA -0.148 62.959 63.100 0.012 0.000 0.811 49 P CB 1.272 32.971 31.700 -0.001 0.000 1.063 50 S N 1.741 117.459 115.700 0.029 0.000 2.600 50 S HA 0.241 4.711 4.470 0.000 0.000 0.265 50 S C 0.338 174.991 174.600 0.088 0.000 1.325 50 S CA -0.582 57.658 58.200 0.067 0.000 1.002 50 S CB -0.159 63.077 63.200 0.060 0.000 0.921 50 S HN 0.402 nan 8.310 nan 0.000 0.554 54 V N 0.837 120.659 119.914 -0.154 0.000 2.323 54 V HA -0.166 3.954 4.120 0.000 0.000 0.244 54 V C 2.086 178.060 176.094 -0.201 0.000 1.041 54 V CA 1.875 64.083 62.300 -0.153 0.000 1.025 54 V CB -0.281 31.461 31.823 -0.135 0.000 0.656 54 V HN 0.140 nan 8.190 nan 0.000 0.451 55 V N 0.681 120.389 119.914 -0.343 0.000 2.287 55 V HA -0.314 3.806 4.120 0.000 0.000 0.248 55 V C 2.446 178.457 176.094 -0.138 0.000 1.053 55 V CA 2.496 64.622 62.300 -0.290 0.000 1.027 55 V CB -0.669 30.895 31.823 -0.433 0.000 0.646 55 V HN 0.655 nan 8.190 nan 0.000 0.447 56 D N 0.056 120.312 120.400 -0.240 0.000 2.092 56 D HA -0.157 4.483 4.640 0.000 0.000 0.193 56 D C 2.073 178.352 176.300 -0.036 0.000 0.994 56 D CA 1.836 55.722 54.000 -0.190 0.000 0.828 56 D CB -0.277 40.367 40.800 -0.260 0.000 0.963 56 D HN 0.226 nan 8.370 nan 0.000 0.450 57 V N 0.048 119.925 119.914 -0.061 0.000 2.343 57 V HA -0.206 3.914 4.120 0.000 0.000 0.247 57 V C 2.791 178.876 176.094 -0.016 0.000 1.051 57 V CA 1.312 63.593 62.300 -0.032 0.000 1.036 57 V CB -0.413 31.387 31.823 -0.038 0.000 0.654 57 V HN 0.124 nan 8.190 nan 0.000 0.451 58 V N 0.991 120.890 119.914 -0.024 0.000 2.287 58 V HA -0.275 3.845 4.120 0.000 0.000 0.248 58 V C 2.656 178.758 176.094 0.013 0.000 1.053 58 V CA 2.672 64.965 62.300 -0.011 0.000 1.027 58 V CB -1.046 30.762 31.823 -0.025 0.000 0.646 58 V HN 0.840 nan 8.190 nan 0.000 0.447 59 T N -2.189 112.390 114.554 0.042 0.000 3.118 59 T HA -0.067 4.283 4.350 0.000 0.000 0.260 59 T C 1.737 176.465 174.700 0.048 0.000 1.139 59 T CA 0.523 62.661 62.100 0.064 0.000 1.085 59 T CB -0.323 68.624 68.868 0.131 0.000 0.934 59 T HN 0.448 nan 8.240 nan 0.000 0.518 60 R N 0.655 121.176 120.500 0.034 0.000 2.148 60 R HA 0.217 4.557 4.340 0.000 0.000 0.223 60 R C 1.379 177.679 176.300 -0.000 0.000 1.088 60 R CA 0.705 56.811 56.100 0.010 0.000 0.985 60 R CB 0.083 30.383 30.300 -0.001 0.000 0.880 60 R HN 0.571 nan 8.270 nan 0.000 0.451 64 V N 2.673 122.597 119.914 0.017 0.000 2.398 64 V HA 0.279 4.399 4.120 0.000 0.000 0.286 64 V C 1.202 177.309 176.094 0.021 0.000 1.026 64 V CA -0.154 62.158 62.300 0.021 0.000 0.868 64 V CB 1.597 33.430 31.823 0.016 0.000 0.982 64 V HN 0.822 nan 8.190 nan 0.000 0.443 65 E N 3.842 124.064 120.200 0.035 0.000 2.447 65 E HA 0.584 4.934 4.350 0.000 0.000 0.204 65 E C 0.412 177.028 176.600 0.027 0.000 0.977 65 E CA 0.421 56.843 56.400 0.037 0.000 0.950 65 E CB 1.064 30.808 29.700 0.073 0.000 0.975 65 E HN 0.704 nan 8.360 nan 0.000 0.496 66 A N 0.459 123.293 122.820 0.022 0.000 2.608 66 A HA 0.762 5.082 4.320 0.000 0.000 0.292 66 A C -1.648 175.942 177.584 0.010 0.000 1.066 66 A CA -0.377 51.666 52.037 0.011 0.000 0.676 66 A CB 1.697 20.701 19.000 0.006 0.000 1.277 66 A HN 0.321 nan 8.150 nan 0.000 0.413 67 A N 0.778 123.599 122.820 0.001 0.000 2.422 67 A HA 0.795 5.115 4.320 0.000 0.000 0.302 67 A C -1.053 176.519 177.584 -0.019 0.000 1.041 67 A CA -0.331 51.715 52.037 0.016 0.000 0.708 67 A CB 0.761 19.784 19.000 0.038 0.000 1.257 67 A HN 0.885 nan 8.150 nan 0.000 0.414 68 I N 2.252 122.836 120.570 0.023 0.000 2.474 68 I HA 0.547 4.717 4.170 0.000 0.000 0.294 68 I C -0.693 175.537 176.117 0.189 0.000 1.005 68 I CA -0.430 60.885 61.300 0.025 0.000 1.113 68 I CB 1.746 39.757 38.000 0.018 0.000 1.289 68 I HN 0.525 nan 8.210 nan 0.000 0.436 69 L N 4.245 125.514 121.223 0.077 0.000 2.350 69 L HA 0.751 5.091 4.340 0.000 0.000 0.260 69 L C -0.007 176.971 176.870 0.181 0.000 1.015 69 L CA -0.991 53.932 54.840 0.140 0.000 0.821 69 L CB 1.998 44.060 42.059 0.006 0.000 1.370 69 L HN 0.646 nan 8.230 nan 0.000 0.416 70 A N 0.152 122.975 122.820 0.003 0.000 2.440 70 A HA 0.331 4.651 4.320 0.000 0.000 0.251 70 A C 1.027 178.605 177.584 -0.009 0.000 1.089 70 A CA -0.120 51.905 52.037 -0.020 0.000 0.779 70 A CB 0.391 19.275 19.000 -0.194 0.000 1.022 70 A HN 0.854 nan 8.150 nan 0.000 0.492 71 T N 1.896 116.449 114.554 -0.001 0.000 2.803 71 T HA -0.137 4.213 4.350 0.000 0.000 0.269 71 T C 1.451 175.977 174.700 -0.290 0.000 1.052 71 T CA 2.250 64.282 62.100 -0.112 0.000 1.136 71 T CB -0.210 68.601 68.868 -0.095 0.000 0.864 71 T HN 0.811 nan 8.240 nan 0.000 0.467 72 E N 0.675 120.612 120.200 -0.438 0.000 2.267 72 E HA -0.005 4.345 4.350 0.000 0.000 0.197 72 E C 1.885 178.146 176.600 -0.565 0.000 0.998 72 E CA 0.303 56.291 56.400 -0.687 0.000 0.830 72 E CB -0.416 28.401 29.700 -1.471 0.000 0.751 72 E HN 0.494 nan 8.360 nan 0.000 0.491 73 I N 0.596 120.908 120.570 -0.430 0.000 2.361 73 I HA -0.334 3.836 4.170 0.000 0.000 0.251 73 I C 1.691 177.642 176.117 -0.276 0.000 1.133 73 I CA 1.222 62.364 61.300 -0.263 0.000 1.413 73 I CB 0.081 37.955 38.000 -0.210 0.000 1.073 73 I HN 0.072 nan 8.210 nan 0.000 0.424 74 K N 0.053 120.220 120.400 -0.389 0.000 2.009 74 K HA -0.224 4.096 4.320 0.000 0.000 0.210 74 K C 2.104 178.625 176.600 -0.132 0.000 1.049 74 K CA 1.445 57.543 56.287 -0.315 0.000 0.929 74 K CB -0.113 32.181 32.500 -0.343 0.000 0.714 74 K HN 0.370 nan 8.250 nan 0.000 0.440 75 Q N 0.218 119.929 119.800 -0.148 0.000 2.163 75 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 75 Q C 1.651 177.617 176.000 -0.058 0.000 0.954 75 Q CA 1.290 57.040 55.803 -0.090 0.000 0.851 75 Q CB 0.323 29.002 28.738 -0.097 0.000 0.928 75 Q HN 0.431 nan 8.270 nan 0.000 0.459 76 Q N -0.357 119.404 119.800 -0.065 0.000 2.319 76 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 76 Q C 0.231 176.241 176.000 0.018 0.000 0.884 76 Q CA -0.014 55.788 55.803 -0.001 0.000 0.938 76 Q CB 0.717 29.494 28.738 0.065 0.000 1.098 76 Q HN 0.028 nan 8.270 nan 0.000 0.517 77 N N -0.065 118.634 118.700 -0.001 0.000 2.620 77 N HA 0.100 4.840 4.740 0.000 0.000 0.277 77 N C -2.357 173.178 175.510 0.042 0.000 1.726 77 N CA -1.221 51.834 53.050 0.008 0.000 0.840 77 N CB 0.894 39.374 38.487 -0.011 0.000 1.379 77 N HN -0.074 nan 8.380 nan 0.000 0.506 78 P HA -0.144 nan 4.420 nan 0.000 0.218 78 P C 1.343 178.698 177.300 0.093 0.000 1.149 78 P CA 0.941 64.101 63.100 0.099 0.000 0.817 78 P CB 0.652 32.387 31.700 0.059 0.000 0.785 79 Q N -0.018 119.815 119.800 0.055 0.000 2.020 79 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 79 Q C 2.251 178.286 176.000 0.058 0.000 0.982 79 Q CA 1.321 57.150 55.803 0.044 0.000 0.838 79 Q CB -1.183 27.572 28.738 0.029 0.000 0.899 79 Q HN 0.218 nan 8.270 nan 0.000 0.423 80 L N 0.082 121.341 121.223 0.061 0.000 2.056 80 L HA -0.148 4.192 4.340 0.000 0.000 0.207 80 L C 2.571 179.518 176.870 0.128 0.000 1.078 80 L CA 1.815 56.697 54.840 0.071 0.000 0.749 80 L CB -0.590 41.470 42.059 0.002 0.000 0.901 80 L HN 0.411 nan 8.230 nan 0.000 0.433 81 H N -1.023 118.063 119.070 0.026 0.000 2.319 81 H HA -0.264 4.292 4.556 0.000 0.000 0.297 81 H C 2.051 177.430 175.328 0.086 0.000 1.097 81 H CA 1.885 57.970 56.048 0.061 0.000 1.285 81 H CB 0.338 30.130 29.762 0.049 0.000 1.368 81 H HN 0.438 nan 8.280 nan 0.000 0.495 82 E N 0.106 120.279 120.200 -0.045 0.000 2.107 82 E HA -0.089 4.261 4.350 0.000 0.000 0.191 82 E C 2.224 178.818 176.600 -0.010 0.000 0.982 82 E CA 1.767 58.106 56.400 -0.101 0.000 0.809 82 E CB -0.266 29.402 29.700 -0.053 0.000 0.756 82 E HN 0.434 nan 8.360 nan 0.000 0.459 83 T N 1.217 115.799 114.554 0.047 0.000 2.720 83 T HA -0.175 4.175 4.350 0.000 0.000 0.268 83 T C 1.684 176.461 174.700 0.127 0.000 1.037 83 T CA 1.346 63.495 62.100 0.080 0.000 1.144 83 T CB -0.368 68.555 68.868 0.091 0.000 0.864 83 T HN 0.154 nan 8.240 nan 0.000 0.444 84 L N 0.788 122.107 121.223 0.161 0.000 2.056 84 L HA 0.124 4.464 4.340 0.000 0.000 0.207 84 L C 2.144 179.116 176.870 0.170 0.000 1.078 84 L CA 1.470 56.450 54.840 0.233 0.000 0.749 84 L CB -0.737 41.514 42.059 0.320 0.000 0.901 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 L N -1.062 120.203 121.223 0.070 0.000 2.046 85 L HA -0.213 4.127 4.340 0.000 0.000 0.208 85 L C 2.350 179.239 176.870 0.032 0.000 1.077 85 L CA 1.796 56.649 54.840 0.022 0.000 0.747 85 L CB -1.101 40.910 42.059 -0.081 0.000 0.896 85 L HN 0.283 nan 8.230 nan 0.000 0.432 86 T N -2.090 112.489 114.554 0.041 0.000 2.746 86 T HA -0.268 4.082 4.350 0.000 0.000 0.267 86 T C 1.809 176.554 174.700 0.075 0.000 1.039 86 T CA 1.771 63.898 62.100 0.045 0.000 1.142 86 T CB -0.360 68.538 68.868 0.049 0.000 0.866 86 T HN 0.432 nan 8.240 nan 0.000 0.444 87 H N 1.103 120.193 119.070 0.034 0.000 2.321 87 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 87 H C 1.999 177.351 175.328 0.041 0.000 1.087 87 H CA 1.300 57.373 56.048 0.043 0.000 1.319 87 H CB -0.619 29.174 29.762 0.051 0.000 1.379 87 H HN 0.254 nan 8.280 nan 0.000 0.501 88 L N 0.055 121.219 121.223 -0.098 0.000 2.131 88 L HA -0.133 4.207 4.340 0.000 0.000 0.210 88 L C 2.610 179.413 176.870 -0.110 0.000 1.092 88 L CA 1.541 56.300 54.840 -0.134 0.000 0.759 88 L CB -0.392 41.662 42.059 -0.008 0.000 0.903 88 L HN 0.451 nan 8.230 nan 0.000 0.435 89 E N -0.158 120.001 120.200 -0.068 0.000 2.051 89 E HA -0.270 4.080 4.350 0.000 0.000 0.192 89 E C 2.234 178.773 176.600 -0.101 0.000 0.991 89 E CA 1.311 57.674 56.400 -0.062 0.000 0.799 89 E CB 0.085 29.764 29.700 -0.035 0.000 0.748 89 E HN 0.506 nan 8.360 nan 0.000 0.449 90 Q N -0.018 119.715 119.800 -0.112 0.000 2.123 90 Q HA -0.141 4.199 4.340 0.000 0.000 0.199 90 Q C 2.201 178.099 176.000 -0.170 0.000 0.966 90 Q CA 0.796 56.508 55.803 -0.153 0.000 0.845 90 Q CB -0.015 28.698 28.738 -0.042 0.000 0.907 90 Q HN 0.203 nan 8.270 nan 0.000 0.439 91 L N 1.234 122.364 121.223 -0.156 0.000 2.017 91 L HA -0.256 4.084 4.340 0.000 0.000 0.208 91 L C 2.471 179.312 176.870 -0.048 0.000 1.073 91 L CA 2.030 56.815 54.840 -0.092 0.000 0.745 91 L CB -0.581 41.329 42.059 -0.248 0.000 0.894 91 L HN 0.295 nan 8.230 nan 0.000 0.432 92 Q N -1.403 118.349 119.800 -0.080 0.000 2.124 92 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 92 Q C 2.031 177.995 176.000 -0.059 0.000 0.977 92 Q CA 1.826 57.597 55.803 -0.052 0.000 0.850 92 Q CB -0.572 28.138 28.738 -0.047 0.000 0.901 92 Q HN 0.642 nan 8.270 nan 0.000 0.429 93 Q N -0.180 119.551 119.800 -0.114 0.000 2.050 93 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 93 Q C 2.175 178.103 176.000 -0.120 0.000 0.980 93 Q CA 1.574 57.289 55.803 -0.147 0.000 0.840 93 Q CB -0.098 28.501 28.738 -0.232 0.000 0.898 93 Q HN 0.604 nan 8.270 nan 0.000 0.424 94 H N 0.383 119.434 119.070 -0.031 0.000 2.387 94 H HA -0.088 4.468 4.556 0.000 0.000 0.299 94 H C 1.863 177.177 175.328 -0.022 0.000 1.090 94 H CA 1.284 57.318 56.048 -0.024 0.000 1.332 94 H CB 0.110 29.857 29.762 -0.024 0.000 1.386 94 H HN 0.373 nan 8.280 nan 0.000 0.516 95 Q N -0.558 119.294 119.800 0.085 0.000 2.311 95 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 95 Q C 1.103 177.113 176.000 0.016 0.000 0.954 95 Q CA 0.574 56.400 55.803 0.039 0.000 0.885 95 Q CB 0.513 29.262 28.738 0.018 0.000 0.963 95 Q HN 0.618 nan 8.270 nan 0.000 0.471 96 G N 2.264 111.067 108.800 0.005 0.000 2.160 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 96 G C -0.191 174.702 174.900 -0.010 0.000 1.022 96 G CA 0.506 45.603 45.100 -0.005 0.000 0.741 96 G HN 0.461 nan 8.290 nan 0.000 0.508 97 N N -1.420 117.272 118.700 -0.013 0.000 3.343 97 N HA 0.765 5.505 4.740 0.000 0.000 0.330 97 N C -0.965 174.537 175.510 -0.014 0.000 1.560 97 N CA -0.110 52.933 53.050 -0.012 0.000 0.752 97 N CB 1.289 39.770 38.487 -0.009 0.000 1.863 97 N HN 0.187 nan 8.380 nan 0.000 0.636 98 T N 0.256 114.805 114.554 -0.008 0.000 2.864 98 T HA 0.525 4.875 4.350 0.000 0.000 0.299 98 T C -0.762 173.937 174.700 -0.002 0.000 1.011 98 T CA -0.598 61.498 62.100 -0.007 0.000 0.975 98 T CB -0.295 68.570 68.868 -0.004 0.000 0.962 98 T HN 0.391 nan 8.240 nan 0.000 0.448 99 I N 5.288 125.855 120.570 -0.006 0.000 2.379 99 I HA 0.263 4.433 4.170 0.000 0.000 0.290 99 I C 0.614 176.734 176.117 0.004 0.000 1.063 99 I CA -0.462 60.837 61.300 -0.001 0.000 1.351 99 I CB 0.745 38.740 38.000 -0.007 0.000 1.410 99 I HN 0.375 nan 8.210 nan 0.000 0.505 100 K N 6.633 127.037 120.400 0.007 0.000 2.339 100 K HA 0.416 4.736 4.320 0.000 0.000 0.286 100 K C -0.769 175.826 176.600 -0.008 0.000 1.050 100 K CA -0.314 55.977 56.287 0.007 0.000 0.956 100 K CB 0.877 33.383 32.500 0.009 0.000 0.990 100 K HN 0.371 nan 8.250 nan 0.000 0.475 101 I N 2.219 122.781 120.570 -0.013 0.000 2.377 101 I HA 0.158 4.328 4.170 0.000 0.000 0.293 101 I C -0.077 175.966 176.117 -0.122 0.000 0.987 101 I CA 0.150 61.402 61.300 -0.080 0.000 1.185 101 I CB 1.779 39.749 38.000 -0.050 0.000 1.341 101 I HN 0.650 nan 8.210 nan 0.000 0.455 102 S N 4.306 119.858 115.700 -0.247 0.000 2.618 102 S HA 0.773 5.243 4.470 0.000 0.000 0.277 102 S C -1.348 173.018 174.600 -0.391 0.000 1.138 102 S CA -0.875 57.214 58.200 -0.186 0.000 0.844 102 S CB 1.427 64.611 63.200 -0.027 0.000 1.127 102 S HN 0.319 nan 8.310 nan 0.000 0.474 103 Y N 0.462 120.799 120.300 0.062 0.000 2.425 103 Y HA 0.719 5.269 4.550 0.000 0.000 0.344 103 Y C 0.673 176.606 175.900 0.055 0.000 0.969 103 Y CA -0.461 57.672 58.100 0.054 0.000 1.052 103 Y CB 2.546 41.012 38.460 0.010 0.000 1.215 103 Y HN 1.053 nan 8.280 nan 0.000 0.451 104 T N -2.598 112.086 114.554 0.216 0.000 2.864 104 T HA 0.549 4.899 4.350 0.000 0.000 0.289 104 T C -0.115 174.671 174.700 0.143 0.000 1.082 104 T CA -0.924 61.269 62.100 0.155 0.000 1.009 104 T CB 1.199 70.149 68.868 0.136 0.000 1.234 104 T HN 0.642 nan 8.240 nan 0.000 0.526 105 T N -0.963 113.654 114.554 0.105 0.000 2.856 105 T HA 0.138 4.488 4.350 0.000 0.000 0.306 105 T C 1.075 175.875 174.700 0.165 0.000 1.062 105 T CA 0.254 62.409 62.100 0.092 0.000 1.083 105 T CB 0.299 69.207 68.868 0.067 0.000 0.984 105 T HN 0.855 nan 8.240 nan 0.000 0.542 106 H N 0.761 119.855 119.070 0.040 0.000 2.387 106 H HA -0.053 4.503 4.556 0.000 0.000 0.299 106 H C 1.980 177.414 175.328 0.176 0.000 1.090 106 H CA 2.143 58.251 56.048 0.101 0.000 1.332 106 H CB -0.112 29.713 29.762 0.106 0.000 1.386 106 H HN 0.687 nan 8.280 nan 0.000 0.516 107 E N 0.244 120.488 120.200 0.073 0.000 2.058 107 E HA -0.205 4.145 4.350 0.000 0.000 0.194 107 E C 2.272 178.881 176.600 0.016 0.000 0.997 107 E CA 1.342 57.746 56.400 0.007 0.000 0.801 107 E CB -0.364 29.360 29.700 0.040 0.000 0.746 107 E HN 0.526 nan 8.360 nan 0.000 0.450 108 Q N -0.237 119.599 119.800 0.061 0.000 2.119 108 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 108 Q C 2.026 178.068 176.000 0.070 0.000 0.972 108 Q CA 1.121 56.957 55.803 0.055 0.000 0.847 108 Q CB -0.635 28.140 28.738 0.063 0.000 0.903 108 Q HN 0.298 nan 8.270 nan 0.000 0.433 109 F N 0.832 120.763 119.950 -0.032 0.000 2.091 109 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 109 F C 1.873 177.635 175.800 -0.062 0.000 1.103 109 F CA 1.980 59.967 58.000 -0.021 0.000 1.228 109 F CB -0.044 38.979 39.000 0.037 0.000 0.984 109 F HN 0.031 nan 8.300 nan 0.000 0.477 110 K N 0.173 120.648 120.400 0.125 0.000 2.063 110 K HA -0.220 4.100 4.320 0.000 0.000 0.208 110 K C 2.067 178.636 176.600 -0.050 0.000 1.048 110 K CA 1.910 58.207 56.287 0.017 0.000 0.928 110 K CB -0.168 32.287 32.500 -0.075 0.000 0.713 110 K HN 0.231 nan 8.250 nan 0.000 0.442 111 K N 0.579 120.950 120.400 -0.048 0.000 2.057 111 K HA -0.096 4.224 4.320 0.000 0.000 0.207 111 K C 1.966 178.513 176.600 -0.088 0.000 1.049 111 K CA 1.157 57.412 56.287 -0.053 0.000 0.931 111 K CB -0.070 32.411 32.500 -0.033 0.000 0.714 111 K HN 0.076 nan 8.250 nan 0.000 0.440 112 L N 0.809 121.950 121.223 -0.137 0.000 2.131 112 L HA -0.176 4.164 4.340 0.000 0.000 0.210 112 L C 2.593 179.338 176.870 -0.209 0.000 1.092 112 L CA 1.530 56.263 54.840 -0.179 0.000 0.759 112 L CB -1.053 40.865 42.059 -0.235 0.000 0.903 112 L HN 0.420 nan 8.230 nan 0.000 0.435 113 T N -2.634 111.768 114.554 -0.253 0.000 2.881 113 T HA -0.131 4.219 4.350 0.000 0.000 0.270 113 T C 1.879 176.522 174.700 -0.095 0.000 1.068 113 T CA 0.897 62.886 62.100 -0.185 0.000 1.131 113 T CB -0.282 68.507 68.868 -0.132 0.000 0.871 113 T HN 0.319 nan 8.240 nan 0.000 0.479 114 A N 1.913 124.687 122.820 -0.077 0.000 2.070 114 A HA -0.050 4.270 4.320 0.000 0.000 0.220 114 A C 1.911 179.466 177.584 -0.048 0.000 1.159 114 A CA 1.469 53.477 52.037 -0.049 0.000 0.656 114 A CB -0.412 18.564 19.000 -0.039 0.000 0.800 114 A HN 0.555 nan 8.150 nan 0.000 0.453 115 D N -0.234 120.127 120.400 -0.063 0.000 2.349 115 D HA 0.074 4.714 4.640 0.000 0.000 0.214 115 D C 0.901 177.168 176.300 -0.055 0.000 1.063 115 D CA 0.696 54.663 54.000 -0.055 0.000 0.847 115 D CB 0.077 40.840 40.800 -0.061 0.000 0.933 115 D HN 0.517 nan 8.370 nan 0.000 0.513 116 S N 0.073 115.737 115.700 -0.060 0.000 2.614 116 S HA 0.107 4.577 4.470 0.000 0.000 0.265 116 S C 1.268 175.849 174.600 -0.031 0.000 1.303 116 S CA -0.479 57.691 58.200 -0.051 0.000 1.000 116 S CB 1.925 65.091 63.200 -0.056 0.000 0.935 116 S HN -0.155 nan 8.310 nan 0.000 0.551 117 Q N 0.340 120.126 119.800 -0.023 0.000 2.187 117 Q HA 0.292 4.632 4.340 0.000 0.000 0.199 117 Q C 0.675 176.670 176.000 -0.009 0.000 0.957 117 Q CA 1.218 57.012 55.803 -0.014 0.000 0.857 117 Q CB -0.322 28.410 28.738 -0.010 0.000 0.929 117 Q HN 0.898 nan 8.270 nan 0.000 0.453 118 A N -0.576 122.240 122.820 -0.006 0.000 2.608 118 A HA 0.551 4.871 4.320 0.000 0.000 0.292 118 A C -1.406 176.183 177.584 0.009 0.000 1.066 118 A CA -0.629 51.409 52.037 0.002 0.000 0.676 118 A CB 1.432 20.434 19.000 0.004 0.000 1.277 118 A HN -0.077 nan 8.150 nan 0.000 0.413 119 V N 1.904 121.829 119.914 0.019 0.000 2.384 119 V HA 0.417 4.537 4.120 0.000 0.000 0.287 119 V C -0.429 175.689 176.094 0.040 0.000 1.020 119 V CA -0.123 62.200 62.300 0.039 0.000 0.850 119 V CB 1.129 32.983 31.823 0.051 0.000 0.987 119 V HN 0.636 nan 8.190 nan 0.000 0.436 120 I N 5.290 125.886 120.570 0.044 0.000 2.304 120 I HA 0.438 4.608 4.170 0.000 0.000 0.291 120 I C 0.537 176.687 176.117 0.054 0.000 1.018 120 I CA -0.184 61.136 61.300 0.034 0.000 1.260 120 I CB 0.803 38.811 38.000 0.014 0.000 1.390 120 I HN 0.524 nan 8.210 nan 0.000 0.475 121 R N 5.681 126.212 120.500 0.051 0.000 2.221 121 R HA 0.364 4.704 4.340 0.000 0.000 0.327 121 R C 0.088 176.422 176.300 0.057 0.000 1.033 121 R CA -0.228 55.911 56.100 0.065 0.000 0.887 121 R CB 0.999 31.331 30.300 0.053 0.000 1.057 121 R HN 0.812 nan 8.270 nan 0.000 0.455 122 S N 2.175 117.923 115.700 0.081 0.000 2.730 122 S HA 0.349 4.819 4.470 0.000 0.000 0.284 122 S C 0.974 175.615 174.600 0.069 0.000 1.153 122 S CA -0.422 57.822 58.200 0.073 0.000 0.995 122 S CB 1.693 64.960 63.200 0.112 0.000 1.058 122 S HN 0.683 nan 8.310 nan 0.000 0.552 123 G N -0.588 108.246 108.800 0.056 0.000 3.088 123 G HA2 0.158 4.118 3.960 0.000 0.000 0.212 123 G HA3 0.158 4.118 3.960 0.000 0.000 0.212 123 G C 0.221 175.149 174.900 0.046 0.000 1.173 123 G CA -0.233 44.892 45.100 0.042 0.000 0.779 123 G HN 0.754 nan 8.290 nan 0.000 0.540 124 E N -0.435 119.811 120.200 0.076 0.000 2.414 124 E HA 0.166 4.516 4.350 0.000 0.000 0.263 124 E C 0.653 177.262 176.600 0.015 0.000 1.000 124 E CA -0.020 56.420 56.400 0.067 0.000 0.914 124 E CB 0.502 30.278 29.700 0.127 0.000 0.948 124 E HN 0.039 nan 8.360 nan 0.000 0.444 125 C N 3.361 122.657 119.300 -0.007 0.000 3.228 125 C HA 0.191 4.651 4.460 0.000 0.000 0.290 125 C C 0.501 175.453 174.990 -0.063 0.000 1.301 125 C CA 0.397 59.395 59.018 -0.034 0.000 1.703 125 C CB -1.119 26.607 27.740 -0.023 0.000 2.141 125 C HN 0.775 nan 8.230 nan 0.000 0.656 126 S N 2.263 117.924 115.700 -0.065 0.000 2.600 126 S HA 0.385 4.855 4.470 0.000 0.000 0.265 126 S C -2.883 171.632 174.600 -0.143 0.000 1.325 126 S CA -0.606 57.543 58.200 -0.085 0.000 1.002 126 S CB -0.142 63.018 63.200 -0.067 0.000 0.921 126 S HN 0.182 nan 8.310 nan 0.000 0.554 127 P HA 0.307 nan 4.420 nan 0.000 0.279 127 P C -0.798 176.382 177.300 -0.200 0.000 1.239 127 P CA -0.207 62.738 63.100 -0.258 0.000 0.789 127 P CB -0.308 31.302 31.700 -0.150 0.000 0.933 128 Y N -0.440 119.691 120.300 -0.280 0.000 3.825 128 Y HA -0.233 4.317 4.550 0.000 0.000 0.221 128 Y C 0.859 176.531 175.900 -0.379 0.000 1.195 128 Y CA 0.656 58.537 58.100 -0.364 0.000 1.699 128 Y CB -2.618 35.623 38.460 -0.364 0.000 1.531 128 Y HN 0.452 nan 8.280 nan 0.000 0.640 129 A N 1.087 123.716 122.820 -0.318 0.000 3.056 129 A HA 0.461 4.781 4.320 0.000 0.000 0.274 129 A C 0.222 177.483 177.584 -0.538 0.000 1.661 129 A CA -0.213 51.434 52.037 -0.650 0.000 1.363 129 A CB -0.330 18.308 19.000 -0.603 0.000 1.139 129 A HN 0.353 nan 8.150 nan 0.000 0.598 130 N N 0.057 118.578 118.700 -0.299 0.000 2.260 130 N HA 0.486 5.226 4.740 0.000 0.000 0.293 130 N C -1.696 173.989 175.510 0.292 0.000 1.058 130 N CA -0.333 52.779 53.050 0.102 0.000 0.824 130 N CB 2.401 40.838 38.487 -0.084 0.000 1.551 130 N HN 0.197 nan 8.380 nan 0.000 0.475 131 V N 2.424 122.712 119.914 0.622 0.000 2.841 131 V HA 0.553 4.673 4.120 0.000 0.000 0.310 131 V C -1.013 175.337 176.094 0.427 0.000 1.090 131 V CA -0.721 61.913 62.300 0.557 0.000 0.930 131 V CB 2.080 34.185 31.823 0.470 0.000 1.014 131 V HN 0.565 nan 8.190 nan 0.000 0.425 132 I N 6.938 127.674 120.570 0.276 0.000 2.304 132 I HA 0.386 4.556 4.170 0.000 0.000 0.291 132 I C -0.469 175.682 176.117 0.055 0.000 1.018 132 I CA -0.263 61.062 61.300 0.042 0.000 1.260 132 I CB 1.247 39.154 38.000 -0.155 0.000 1.390 132 I HN 0.403 nan 8.210 nan 0.000 0.475 133 L N 6.316 127.565 121.223 0.043 0.000 2.289 133 L HA 0.467 4.807 4.340 0.000 0.000 0.285 133 L C -0.716 176.161 176.870 0.011 0.000 1.049 133 L CA -0.580 54.281 54.840 0.035 0.000 0.804 133 L CB 1.375 43.458 42.059 0.039 0.000 1.195 133 L HN 0.589 nan 8.230 nan 0.000 0.428 134 C N 2.631 121.938 119.300 0.011 0.000 2.303 134 C HA 0.699 5.159 4.460 0.000 0.000 0.326 134 C C 0.864 175.872 174.990 0.029 0.000 1.285 134 C CA -1.025 57.996 59.018 0.005 0.000 1.675 134 C CB 0.698 28.435 27.740 -0.005 0.000 2.289 134 C HN 0.877 nan 8.230 nan 0.000 0.512 135 A N 2.810 125.652 122.820 0.037 0.000 2.450 135 A HA 0.726 5.046 4.320 0.000 0.000 0.255 135 A C 0.489 178.162 177.584 0.148 0.000 1.096 135 A CA 0.386 52.463 52.037 0.068 0.000 0.778 135 A CB -0.073 18.963 19.000 0.060 0.000 1.031 135 A HN 1.494 nan 8.150 nan 0.000 0.494 136 G N -0.112 108.761 108.800 0.122 0.000 2.556 136 G HA2 0.635 4.595 3.960 0.000 0.000 0.294 136 G HA3 0.635 4.595 3.960 0.000 0.000 0.294 136 G C -0.996 173.904 174.900 0.001 0.000 1.516 136 G CA 0.178 45.357 45.100 0.132 0.000 0.824 136 G HN 1.977 nan 8.290 nan 0.000 0.535 137 V N -2.066 117.789 119.914 -0.098 0.000 3.102 137 V HA 0.953 5.073 4.120 0.000 0.000 0.312 137 V C -0.008 176.019 176.094 -0.112 0.000 1.135 137 V CA -0.633 61.618 62.300 -0.082 0.000 1.022 137 V CB 1.360 33.139 31.823 -0.074 0.000 1.056 137 V HN 0.914 nan 8.190 nan 0.000 0.436 138 T N 0.000 114.513 114.554 -0.068 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 138 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658