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 2p19_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNANLDPKTR VLEHRLLAAS SAIAEKLGVS AGDEVLLIRR LRSTGDIPVA DATA SEQUENCE ILENYLPPAF NDVSLDELEK GGLYDALRSR GVVLKIANQK IGARRAVGEE DATA SEQUENCE STLLDIEDGG PLLTVERVAL DNSGQVIELG SHCYRPDMYN FETTLVAR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.006 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 3 N N 0.588 119.285 118.700 -0.005 0.000 2.166 3 N HA -0.120 4.621 4.740 0.002 0.000 0.186 3 N C 1.340 176.847 175.510 -0.004 0.000 1.019 3 N CA 1.212 54.259 53.050 -0.005 0.000 0.856 3 N CB 0.043 38.528 38.487 -0.004 0.000 0.993 3 N HN 0.227 nan 8.380 nan 0.000 0.426 4 A N 0.406 123.223 122.820 -0.005 0.000 2.275 4 A HA 0.100 4.421 4.320 0.002 0.000 0.212 4 A C 0.223 177.804 177.584 -0.006 0.000 1.201 4 A CA -0.213 51.821 52.037 -0.005 0.000 0.843 4 A CB -0.131 18.865 19.000 -0.006 0.000 0.873 4 A HN 0.263 nan 8.150 nan 0.000 0.492 5 N N 0.201 118.898 118.700 -0.006 0.000 2.513 5 N HA 0.406 5.147 4.740 0.002 0.000 0.268 5 N C -1.070 174.438 175.510 -0.004 0.000 1.180 5 N CA 0.009 53.056 53.050 -0.006 0.000 0.948 5 N CB 0.669 39.152 38.487 -0.007 0.000 1.083 5 N HN 0.251 nan 8.380 nan 0.000 0.455 6 L N 2.311 123.533 121.223 -0.002 0.000 2.287 6 L HA 0.329 4.670 4.340 0.002 0.000 0.287 6 L C -0.288 176.583 176.870 0.002 0.000 1.022 6 L CA -0.967 53.873 54.840 0.001 0.000 0.814 6 L CB 1.119 43.180 42.059 0.003 0.000 1.217 6 L HN 0.383 nan 8.230 nan 0.000 0.420 7 D N 4.682 125.083 120.400 0.001 0.000 2.382 7 D HA 0.179 4.820 4.640 0.002 0.000 0.245 7 D C -2.180 174.122 176.300 0.004 0.000 1.120 7 D CA -1.014 52.987 54.000 0.001 0.000 0.890 7 D CB 0.845 41.645 40.800 -0.000 0.000 1.201 7 D HN 0.235 nan 8.370 nan 0.000 0.433 8 P HA 0.110 nan 4.420 nan 0.000 0.271 8 P C -0.393 176.906 177.300 -0.001 0.000 1.216 8 P CA -0.274 62.829 63.100 0.006 0.000 0.776 8 P CB 0.937 32.642 31.700 0.009 0.000 0.881 9 K N 1.703 122.100 120.400 -0.004 0.000 2.375 9 K HA 0.671 4.992 4.320 0.002 0.000 0.249 9 K C -0.410 176.180 176.600 -0.017 0.000 0.942 9 K CA -0.494 55.787 56.287 -0.009 0.000 0.806 9 K CB 2.121 34.616 32.500 -0.009 0.000 1.227 9 K HN 0.352 nan 8.250 nan 0.000 0.430 10 T N 1.777 116.320 114.554 -0.018 0.000 2.952 10 T HA 0.534 4.885 4.350 0.002 0.000 0.305 10 T C -0.674 174.012 174.700 -0.023 0.000 1.064 10 T CA -1.017 61.068 62.100 -0.025 0.000 1.008 10 T CB 1.880 70.734 68.868 -0.024 0.000 1.078 10 T HN 0.652 nan 8.240 nan 0.000 0.459 11 R N 0.281 120.765 120.500 -0.026 0.000 2.795 11 R HA 0.827 5.168 4.340 0.002 0.000 0.275 11 R C -1.571 174.715 176.300 -0.024 0.000 0.981 11 R CA -0.987 55.099 56.100 -0.023 0.000 0.917 11 R CB 1.118 31.405 30.300 -0.021 0.000 1.202 11 R HN 0.330 nan 8.270 nan 0.000 0.469 12 V N 3.910 123.812 119.914 -0.020 0.000 2.432 12 V HA 0.132 4.253 4.120 0.002 0.000 0.271 12 V C 1.152 177.240 176.094 -0.010 0.000 1.046 12 V CA -0.366 61.926 62.300 -0.012 0.000 0.945 12 V CB 1.125 32.941 31.823 -0.012 0.000 0.992 12 V HN 0.721 nan 8.190 nan 0.000 0.471 13 L N 3.111 124.328 121.223 -0.010 0.000 2.249 13 L HA 0.367 4.708 4.340 0.002 0.000 0.207 13 L C 0.894 177.764 176.870 0.001 0.000 1.090 13 L CA 0.757 55.591 54.840 -0.009 0.000 0.802 13 L CB 0.214 42.263 42.059 -0.018 0.000 0.947 13 L HN 0.687 nan 8.230 nan 0.000 0.453 14 E N -0.892 119.315 120.200 0.012 0.000 2.378 14 E HA 0.207 4.558 4.350 0.002 0.000 0.283 14 E C -1.430 175.210 176.600 0.067 0.000 0.979 14 E CA -0.591 55.823 56.400 0.023 0.000 0.795 14 E CB 1.517 31.209 29.700 -0.013 0.000 1.221 14 E HN 0.027 nan 8.360 nan 0.000 0.428 15 H N 4.373 123.418 119.070 -0.042 0.000 3.287 15 H HA 0.334 4.891 4.556 0.001 0.000 0.329 15 H C -1.679 173.630 175.328 -0.032 0.000 1.130 15 H CA -0.430 55.593 56.048 -0.041 0.000 1.593 15 H CB 0.597 30.341 29.762 -0.029 0.000 1.916 15 H HN 0.700 nan 8.280 nan 0.000 0.503 16 R N 4.611 124.985 120.500 -0.210 0.000 2.566 16 R HA 0.412 4.753 4.340 0.002 0.000 0.271 16 R C -1.375 174.836 176.300 -0.149 0.000 1.071 16 R CA -0.996 55.029 56.100 -0.124 0.000 0.915 16 R CB 1.735 32.009 30.300 -0.043 0.000 1.228 16 R HN 0.165 nan 8.270 nan 0.000 0.449 17 L N 4.156 125.320 121.223 -0.098 0.000 2.397 17 L HA 0.521 4.862 4.340 0.002 0.000 0.271 17 L C 0.073 176.932 176.870 -0.019 0.000 1.148 17 L CA -0.515 54.290 54.840 -0.058 0.000 0.825 17 L CB 0.758 42.796 42.059 -0.035 0.000 1.117 17 L HN 0.636 nan 8.230 nan 0.000 0.456 18 L N 0.797 122.024 121.223 0.006 0.000 2.568 18 L HA 0.894 5.235 4.340 0.002 0.000 0.257 18 L C -0.680 176.210 176.870 0.033 0.000 1.024 18 L CA -1.135 53.721 54.840 0.026 0.000 0.854 18 L CB 1.911 44.000 42.059 0.051 0.000 1.460 18 L HN 0.522 nan 8.230 nan 0.000 0.409 19 A N 1.227 124.062 122.820 0.025 0.000 2.450 19 A HA 0.700 5.021 4.320 0.002 0.000 0.255 19 A C 0.539 178.132 177.584 0.015 0.000 1.096 19 A CA 0.196 52.242 52.037 0.014 0.000 0.778 19 A CB 0.330 19.334 19.000 0.005 0.000 1.031 19 A HN 1.184 nan 8.150 nan 0.000 0.494 20 A N 3.329 126.150 122.820 0.001 0.000 2.492 20 A HA 0.492 4.813 4.320 0.002 0.000 0.254 20 A C 1.069 178.629 177.584 -0.040 0.000 1.091 20 A CA 0.309 52.330 52.037 -0.026 0.000 0.768 20 A CB -0.439 18.538 19.000 -0.038 0.000 1.028 20 A HN 1.830 nan 8.150 nan 0.000 0.498 21 S N 2.774 118.436 115.700 -0.062 0.000 2.596 21 S HA 0.132 4.603 4.470 0.002 0.000 0.260 21 S C 1.277 175.838 174.600 -0.064 0.000 1.336 21 S CA 0.167 58.332 58.200 -0.059 0.000 0.993 21 S CB 0.664 63.822 63.200 -0.069 0.000 0.923 21 S HN 0.707 nan 8.310 nan 0.000 0.567 22 S N 1.412 117.082 115.700 -0.050 0.000 2.365 22 S HA -0.131 4.340 4.470 0.002 0.000 0.225 22 S C 2.291 176.855 174.600 -0.059 0.000 1.039 22 S CA 1.356 59.528 58.200 -0.047 0.000 1.033 22 S CB -1.207 61.972 63.200 -0.035 0.000 0.887 22 S HN 0.913 nan 8.310 nan 0.000 0.447 23 A N 1.691 124.469 122.820 -0.070 0.000 1.877 23 A HA -0.072 4.249 4.320 0.002 0.000 0.216 23 A C 2.031 179.546 177.584 -0.115 0.000 1.186 23 A CA 1.246 53.233 52.037 -0.082 0.000 0.620 23 A CB -0.608 18.343 19.000 -0.082 0.000 0.822 23 A HN 0.406 nan 8.150 nan 0.000 0.443 24 I N -0.029 120.441 120.570 -0.165 0.000 2.202 24 I HA -0.218 3.953 4.170 0.002 0.000 0.242 24 I C 2.987 179.021 176.117 -0.139 0.000 1.091 24 I CA 1.395 62.556 61.300 -0.231 0.000 1.368 24 I CB -1.688 36.081 38.000 -0.386 0.000 1.058 24 I HN 0.365 nan 8.210 nan 0.000 0.410 25 A N 0.507 123.268 122.820 -0.099 0.000 1.883 25 A HA -0.284 4.037 4.320 0.002 0.000 0.217 25 A C 2.376 179.929 177.584 -0.051 0.000 1.186 25 A CA 2.136 54.135 52.037 -0.063 0.000 0.624 25 A CB -0.829 18.141 19.000 -0.049 0.000 0.822 25 A HN 0.533 nan 8.150 nan 0.000 0.444 26 E N -0.107 120.062 120.200 -0.052 0.000 2.038 26 E HA -0.256 4.095 4.350 0.002 0.000 0.195 26 E C 1.978 178.556 176.600 -0.038 0.000 1.000 26 E CA 1.729 58.105 56.400 -0.040 0.000 0.803 26 E CB -0.149 29.527 29.700 -0.039 0.000 0.750 26 E HN 0.631 nan 8.360 nan 0.000 0.448 27 K N -0.085 120.284 120.400 -0.051 0.000 2.147 27 K HA -0.099 4.222 4.320 0.002 0.000 0.205 27 K C 2.102 178.689 176.600 -0.023 0.000 1.049 27 K CA 1.058 57.320 56.287 -0.041 0.000 0.936 27 K CB -0.020 32.443 32.500 -0.062 0.000 0.722 27 K HN 0.245 nan 8.250 nan 0.000 0.446 28 L N -0.603 120.604 121.223 -0.028 0.000 2.446 28 L HA 0.092 4.433 4.340 0.002 0.000 0.219 28 L C 0.988 177.855 176.870 -0.004 0.000 1.116 28 L CA 0.336 55.173 54.840 -0.005 0.000 0.844 28 L CB 0.044 42.099 42.059 -0.006 0.000 0.970 28 L HN 0.416 nan 8.230 nan 0.000 0.457 29 G N 1.002 109.794 108.800 -0.014 0.000 2.182 29 G HA2 -0.217 3.744 3.960 0.002 0.000 0.248 29 G HA3 -0.217 3.744 3.960 0.002 0.000 0.248 29 G C 0.085 174.973 174.900 -0.020 0.000 1.042 29 G CA 0.299 45.391 45.100 -0.013 0.000 0.775 29 G HN 0.275 nan 8.290 nan 0.000 0.501 30 V N -3.923 115.976 119.914 -0.026 0.000 3.182 30 V HA 0.964 5.085 4.120 0.002 0.000 0.311 30 V C 0.650 176.727 176.094 -0.029 0.000 1.221 30 V CA -0.263 62.019 62.300 -0.030 0.000 1.060 30 V CB 1.522 33.324 31.823 -0.035 0.000 1.164 30 V HN 0.604 nan 8.190 nan 0.000 0.466 31 S N 1.082 116.765 115.700 -0.028 0.000 2.562 31 S HA 0.695 5.166 4.470 0.002 0.000 0.275 31 S C 0.376 174.960 174.600 -0.027 0.000 1.281 31 S CA 0.089 58.274 58.200 -0.025 0.000 1.045 31 S CB 1.112 64.298 63.200 -0.023 0.000 0.962 31 S HN 1.506 nan 8.310 nan 0.000 0.503 32 A N 1.733 124.537 122.820 -0.026 0.000 2.567 32 A HA 0.456 4.777 4.320 0.002 0.000 0.240 32 A C 1.534 179.105 177.584 -0.022 0.000 1.053 32 A CA 0.409 52.430 52.037 -0.027 0.000 0.755 32 A CB -1.137 17.848 19.000 -0.025 0.000 0.978 32 A HN 1.860 nan 8.150 nan 0.000 0.507 33 G N 2.171 110.959 108.800 -0.021 0.000 2.195 33 G HA2 -0.201 3.760 3.960 0.002 0.000 0.246 33 G HA3 -0.201 3.760 3.960 0.002 0.000 0.246 33 G C 0.011 174.903 174.900 -0.013 0.000 0.984 33 G CA 0.310 45.401 45.100 -0.014 0.000 0.633 33 G HN 0.858 nan 8.290 nan 0.000 0.525 34 D N 0.789 121.179 120.400 -0.017 0.000 2.423 34 D HA 0.345 4.986 4.640 0.002 0.000 0.238 34 D C 0.757 177.051 176.300 -0.010 0.000 1.142 34 D CA 0.116 54.105 54.000 -0.018 0.000 0.884 34 D CB 0.650 41.435 40.800 -0.025 0.000 1.199 34 D HN 0.483 nan 8.370 nan 0.000 0.438 35 E N 1.348 121.542 120.200 -0.011 0.000 2.081 35 E HA 0.232 4.583 4.350 0.002 0.000 0.270 35 E C -0.452 176.149 176.600 0.001 0.000 1.180 35 E CA -0.551 55.847 56.400 -0.004 0.000 0.926 35 E CB 0.194 29.888 29.700 -0.010 0.000 1.035 35 E HN 0.249 nan 8.360 nan 0.000 0.418 36 V N 2.392 122.321 119.914 0.025 0.000 2.850 36 V HA 0.544 4.665 4.120 0.002 0.000 0.315 36 V C -0.574 175.543 176.094 0.037 0.000 1.064 36 V CA -1.201 61.132 62.300 0.054 0.000 0.979 36 V CB 1.537 33.431 31.823 0.119 0.000 1.039 36 V HN 0.539 nan 8.190 nan 0.000 0.452 37 L N 3.571 124.804 121.223 0.018 0.000 2.287 37 L HA 0.645 4.986 4.340 0.002 0.000 0.287 37 L C -0.620 176.166 176.870 -0.140 0.000 1.022 37 L CA -0.508 54.278 54.840 -0.089 0.000 0.814 37 L CB 1.074 43.058 42.059 -0.125 0.000 1.217 37 L HN 0.864 nan 8.230 nan 0.000 0.420 38 L N 6.805 127.883 121.223 -0.242 0.000 2.276 38 L HA 0.579 4.920 4.340 0.002 0.000 0.286 38 L C -0.882 175.805 176.870 -0.305 0.000 1.061 38 L CA 0.331 54.908 54.840 -0.439 0.000 0.807 38 L CB 0.606 42.403 42.059 -0.437 0.000 1.177 38 L HN 0.579 nan 8.230 nan 0.000 0.429 39 I N 5.638 126.052 120.570 -0.260 0.000 2.436 39 I HA 0.508 4.679 4.170 0.002 0.000 0.289 39 I C -0.277 175.779 176.117 -0.100 0.000 1.010 39 I CA -0.600 60.629 61.300 -0.117 0.000 1.098 39 I CB 1.445 39.422 38.000 -0.038 0.000 1.266 39 I HN 0.559 nan 8.210 nan 0.000 0.434 40 R N 6.063 126.528 120.500 -0.059 0.000 2.534 40 R HA 0.740 5.081 4.340 0.002 0.000 0.301 40 R C -0.947 175.336 176.300 -0.029 0.000 0.961 40 R CA -0.934 55.139 56.100 -0.046 0.000 0.871 40 R CB 2.432 32.702 30.300 -0.050 0.000 1.170 40 R HN 0.549 nan 8.270 nan 0.000 0.446 41 R N 1.636 122.112 120.500 -0.040 0.000 2.725 41 R HA 0.408 4.749 4.340 0.002 0.000 0.277 41 R C -1.381 174.878 176.300 -0.069 0.000 0.987 41 R CA -1.132 54.940 56.100 -0.047 0.000 0.901 41 R CB 1.967 32.238 30.300 -0.048 0.000 1.207 41 R HN 0.257 nan 8.270 nan 0.000 0.463 42 L N 2.373 123.560 121.223 -0.059 0.000 2.272 42 L HA 0.467 4.808 4.340 0.002 0.000 0.289 42 L C -0.624 176.205 176.870 -0.068 0.000 1.032 42 L CA -0.363 54.436 54.840 -0.068 0.000 0.810 42 L CB 0.839 42.870 42.059 -0.047 0.000 1.205 42 L HN 0.451 nan 8.230 nan 0.000 0.422 43 R N 3.355 123.801 120.500 -0.091 0.000 2.346 43 R HA 0.750 5.090 4.340 0.002 0.000 0.311 43 R C -1.174 175.096 176.300 -0.050 0.000 0.983 43 R CA -0.143 55.912 56.100 -0.075 0.000 0.880 43 R CB 1.298 31.533 30.300 -0.108 0.000 1.100 43 R HN 0.727 nan 8.270 nan 0.000 0.453 44 S N 1.377 117.062 115.700 -0.026 0.000 2.634 44 S HA 0.560 5.031 4.470 0.002 0.000 0.296 44 S C -1.102 173.500 174.600 0.005 0.000 1.104 44 S CA -0.804 57.390 58.200 -0.009 0.000 0.920 44 S CB 2.036 65.231 63.200 -0.009 0.000 1.111 44 S HN 0.609 nan 8.310 nan 0.000 0.493 45 T N 2.165 116.728 114.554 0.014 0.000 2.809 45 T HA 0.615 4.966 4.350 0.002 0.000 0.296 45 T C 0.882 175.589 174.700 0.011 0.000 1.015 45 T CA 0.396 62.507 62.100 0.018 0.000 0.954 45 T CB 0.618 69.505 68.868 0.031 0.000 0.950 45 T HN 1.053 nan 8.240 nan 0.000 0.450 46 G N 4.264 113.068 108.800 0.006 0.000 2.629 46 G HA2 -0.295 3.666 3.960 0.002 0.000 0.313 46 G HA3 -0.295 3.666 3.960 0.002 0.000 0.313 46 G C 0.488 175.389 174.900 0.002 0.000 1.217 46 G CA 0.522 45.624 45.100 0.003 0.000 0.994 46 G HN 0.647 nan 8.290 nan 0.000 0.549 47 D N 0.925 121.326 120.400 0.002 0.000 2.339 47 D HA 0.206 4.847 4.640 0.002 0.000 0.217 47 D C 0.994 177.295 176.300 0.002 0.000 1.050 47 D CA 0.401 54.401 54.000 0.001 0.000 0.856 47 D CB 0.280 41.080 40.800 0.001 0.000 0.922 47 D HN 0.420 nan 8.370 nan 0.000 0.518 48 I N 2.074 122.647 120.570 0.005 0.000 2.321 48 I HA 0.211 4.382 4.170 0.002 0.000 0.291 48 I C -2.345 173.776 176.117 0.007 0.000 0.998 48 I CA -2.212 59.093 61.300 0.008 0.000 1.227 48 I CB 1.625 39.634 38.000 0.014 0.000 1.368 48 I HN -0.401 nan 8.210 nan 0.000 0.466 49 P HA 0.039 nan 4.420 nan 0.000 0.268 49 P C 0.274 177.575 177.300 0.003 0.000 1.204 49 P CA 0.113 63.210 63.100 -0.006 0.000 0.768 49 P CB 1.133 32.827 31.700 -0.010 0.000 0.842 50 V N 1.769 121.678 119.914 -0.009 0.000 3.137 50 V HA 0.452 4.573 4.120 0.002 0.000 0.236 50 V C 0.464 176.534 176.094 -0.041 0.000 1.260 50 V CA 1.019 63.329 62.300 0.017 0.000 1.244 50 V CB 0.333 32.187 31.823 0.052 0.000 1.016 50 V HN 0.650 nan 8.190 nan 0.000 0.477 51 A N 0.053 122.787 122.820 -0.143 0.000 2.547 51 A HA 0.771 5.092 4.320 0.002 0.000 0.297 51 A C -1.342 176.078 177.584 -0.273 0.000 1.056 51 A CA -0.376 51.453 52.037 -0.347 0.000 0.688 51 A CB 1.308 19.918 19.000 -0.650 0.000 1.282 51 A HN 0.188 nan 8.150 nan 0.000 0.400 52 I N 2.636 123.043 120.570 -0.272 0.000 2.297 52 I HA 0.295 4.466 4.170 0.002 0.000 0.291 52 I C -0.667 175.339 176.117 -0.185 0.000 1.033 52 I CA -0.133 61.062 61.300 -0.175 0.000 1.253 52 I CB 0.930 38.870 38.000 -0.100 0.000 1.396 52 I HN 0.456 nan 8.210 nan 0.000 0.476 53 L N 6.806 127.930 121.223 -0.166 0.000 2.295 53 L HA 0.527 4.868 4.340 0.002 0.000 0.285 53 L C -0.019 176.898 176.870 0.079 0.000 1.035 53 L CA -0.354 54.416 54.840 -0.115 0.000 0.806 53 L CB 1.326 43.184 42.059 -0.335 0.000 1.214 53 L HN 0.612 nan 8.230 nan 0.000 0.426 54 E N 4.066 124.443 120.200 0.295 0.000 2.224 54 E HA 0.390 4.740 4.350 0.002 0.000 0.265 54 E C -1.447 175.217 176.600 0.107 0.000 0.878 54 E CA -0.635 55.821 56.400 0.093 0.000 0.759 54 E CB 1.556 31.274 29.700 0.031 0.000 1.164 54 E HN 0.611 nan 8.360 nan 0.000 0.414 55 N N 3.290 121.988 118.700 -0.003 0.000 2.229 55 N HA 0.294 5.035 4.740 0.002 0.000 0.298 55 N C -1.600 173.823 175.510 -0.144 0.000 1.114 55 N CA -0.479 52.589 53.050 0.030 0.000 0.776 55 N CB 1.594 40.137 38.487 0.093 0.000 1.501 55 N HN 0.388 nan 8.380 nan 0.000 0.474 56 Y N 0.891 121.206 120.300 0.024 0.000 2.364 56 Y HA 0.476 5.027 4.550 0.001 0.000 0.340 56 Y C 0.051 175.967 175.900 0.026 0.000 0.975 56 Y CA -0.623 57.484 58.100 0.011 0.000 1.089 56 Y CB 1.656 40.117 38.460 0.003 0.000 1.192 56 Y HN 0.178 nan 8.280 nan 0.000 0.454 57 L N 6.261 127.579 121.223 0.158 0.000 2.329 57 L HA 0.556 4.897 4.340 0.002 0.000 0.279 57 L C -2.338 174.612 176.870 0.132 0.000 1.014 57 L CA -2.189 52.740 54.840 0.148 0.000 0.814 57 L CB 2.154 44.286 42.059 0.121 0.000 1.257 57 L HN 0.372 nan 8.230 nan 0.000 0.424 58 P HA 0.217 nan 4.420 nan 0.000 0.276 58 P C -2.387 174.880 177.300 -0.055 0.000 1.261 58 P CA -1.569 61.545 63.100 0.023 0.000 0.800 58 P CB 0.300 31.996 31.700 -0.007 0.000 1.066 59 P HA -0.219 nan 4.420 nan 0.000 0.216 59 P C 1.531 178.722 177.300 -0.182 0.000 1.154 59 P CA 2.436 65.477 63.100 -0.100 0.000 0.865 59 P CB -0.654 30.992 31.700 -0.090 0.000 0.789 60 A N -1.668 120.933 122.820 -0.364 0.000 2.024 60 A HA -0.163 4.158 4.320 0.002 0.000 0.220 60 A C 1.197 178.438 177.584 -0.573 0.000 1.164 60 A CA 1.580 53.263 52.037 -0.592 0.000 0.643 60 A CB -1.393 17.022 19.000 -0.975 0.000 0.806 60 A HN 0.184 nan 8.150 nan 0.000 0.451 61 F N -0.392 119.551 119.950 -0.012 0.000 2.698 61 F HA 0.172 4.700 4.527 0.001 0.000 0.304 61 F C 1.138 176.928 175.800 -0.017 0.000 1.108 61 F CA -0.633 57.356 58.000 -0.018 0.000 1.263 61 F CB -0.394 38.586 39.000 -0.034 0.000 1.013 61 F HN 0.350 nan 8.300 nan 0.000 0.532 62 N N -0.070 118.672 118.700 0.071 0.000 2.449 62 N HA -0.110 4.631 4.740 0.002 0.000 0.191 62 N C 0.531 176.063 175.510 0.037 0.000 1.161 62 N CA 0.710 53.782 53.050 0.036 0.000 0.863 62 N CB -0.635 37.850 38.487 -0.003 0.000 0.980 62 N HN 0.312 nan 8.380 nan 0.000 0.458 63 D N -0.720 119.723 120.400 0.072 0.000 2.368 63 D HA 0.031 4.672 4.640 0.002 0.000 0.218 63 D C -0.146 176.220 176.300 0.111 0.000 1.112 63 D CA -0.547 53.502 54.000 0.082 0.000 0.834 63 D CB -0.318 40.521 40.800 0.065 0.000 0.953 63 D HN -0.059 nan 8.370 nan 0.000 0.505 64 V N 2.043 122.030 119.914 0.121 0.000 2.557 64 V HA 0.076 4.197 4.120 0.002 0.000 0.301 64 V C 1.053 177.282 176.094 0.225 0.000 1.026 64 V CA 0.132 62.508 62.300 0.126 0.000 1.137 64 V CB 0.253 32.130 31.823 0.089 0.000 0.917 64 V HN 0.424 nan 8.190 nan 0.000 0.484 65 S N 5.259 121.027 115.700 0.114 0.000 2.687 65 S HA 0.535 5.006 4.470 0.002 0.000 0.283 65 S C 0.913 175.429 174.600 -0.141 0.000 1.170 65 S CA -0.897 57.313 58.200 0.017 0.000 1.008 65 S CB 1.324 64.517 63.200 -0.011 0.000 1.026 65 S HN 0.449 nan 8.310 nan 0.000 0.541 66 L N 0.408 121.401 121.223 -0.382 0.000 2.042 66 L HA -0.138 4.203 4.340 0.002 0.000 0.210 66 L C 2.477 179.262 176.870 -0.142 0.000 1.076 66 L CA 1.981 56.627 54.840 -0.323 0.000 0.749 66 L CB -0.739 41.131 42.059 -0.316 0.000 0.893 66 L HN 0.814 nan 8.230 nan 0.000 0.432 67 D N 0.028 120.366 120.400 -0.103 0.000 2.097 67 D HA -0.232 4.409 4.640 0.002 0.000 0.195 67 D C 2.128 178.405 176.300 -0.037 0.000 0.989 67 D CA 1.485 55.450 54.000 -0.057 0.000 0.827 67 D CB 0.082 40.858 40.800 -0.041 0.000 0.966 67 D HN 0.484 nan 8.370 nan 0.000 0.456 68 E N 0.093 120.276 120.200 -0.028 0.000 2.204 68 E HA -0.143 4.208 4.350 0.002 0.000 0.194 68 E C 2.266 178.861 176.600 -0.009 0.000 0.989 68 E CA 0.555 56.949 56.400 -0.011 0.000 0.824 68 E CB -0.434 29.267 29.700 0.001 0.000 0.756 68 E HN 0.375 nan 8.360 nan 0.000 0.477 69 L N 0.786 121.999 121.223 -0.016 0.000 2.291 69 L HA -0.058 4.283 4.340 0.002 0.000 0.214 69 L C 2.187 179.047 176.870 -0.016 0.000 1.120 69 L CA 0.969 55.804 54.840 -0.008 0.000 0.799 69 L CB -0.195 41.863 42.059 -0.002 0.000 0.925 69 L HN 0.090 nan 8.230 nan 0.000 0.446 70 E N 0.186 120.370 120.200 -0.027 0.000 2.158 70 E HA -0.136 4.215 4.350 0.002 0.000 0.191 70 E C 1.874 178.465 176.600 -0.014 0.000 0.982 70 E CA 0.774 57.160 56.400 -0.023 0.000 0.823 70 E CB 0.213 29.895 29.700 -0.030 0.000 0.766 70 E HN 0.378 nan 8.360 nan 0.000 0.468 71 K N -0.508 119.885 120.400 -0.011 0.000 2.356 71 K HA 0.150 4.471 4.320 0.002 0.000 0.195 71 K C 0.584 177.184 176.600 0.000 0.000 1.037 71 K CA 0.397 56.680 56.287 -0.006 0.000 1.014 71 K CB 1.165 33.662 32.500 -0.006 0.000 0.815 71 K HN 0.052 nan 8.250 nan 0.000 0.507 72 G N -0.451 108.350 108.800 0.003 0.000 2.548 72 G HA2 0.438 4.399 3.960 0.002 0.000 0.301 72 G HA3 0.438 4.399 3.960 0.002 0.000 0.301 72 G C -0.887 174.024 174.900 0.018 0.000 1.349 72 G CA -0.576 44.531 45.100 0.012 0.000 0.792 72 G HN 0.091 nan 8.290 nan 0.000 0.481 73 G N -1.369 107.452 108.800 0.035 0.000 2.531 73 G HA2 0.515 4.475 3.960 0.002 0.000 0.281 73 G HA3 0.515 4.475 3.960 0.002 0.000 0.281 73 G C 0.962 175.895 174.900 0.056 0.000 1.382 73 G CA 0.122 45.252 45.100 0.051 0.000 1.045 73 G HN 0.953 nan 8.290 nan 0.000 0.533 74 L N -1.301 119.969 121.223 0.078 0.000 2.056 74 L HA 0.054 4.395 4.340 0.002 0.000 0.207 74 L C 2.468 179.303 176.870 -0.058 0.000 1.078 74 L CA 1.668 56.517 54.840 0.014 0.000 0.749 74 L CB -0.863 41.209 42.059 0.022 0.000 0.901 74 L HN 0.555 nan 8.230 nan 0.000 0.433 75 Y N -0.011 120.278 120.300 -0.018 0.000 2.373 75 Y HA -0.158 4.393 4.550 0.001 0.000 0.293 75 Y C 2.379 178.257 175.900 -0.036 0.000 1.129 75 Y CA 1.262 59.342 58.100 -0.033 0.000 1.226 75 Y CB -0.437 38.014 38.460 -0.015 0.000 1.000 75 Y HN 0.276 nan 8.280 nan 0.000 0.549 76 D N -0.113 120.349 120.400 0.104 0.000 2.104 76 D HA -0.221 4.420 4.640 0.002 0.000 0.194 76 D C 2.298 178.598 176.300 -0.000 0.000 0.994 76 D CA 1.565 55.591 54.000 0.044 0.000 0.830 76 D CB -0.537 40.284 40.800 0.036 0.000 0.959 76 D HN 0.343 nan 8.370 nan 0.000 0.452 77 A N 0.728 123.535 122.820 -0.021 0.000 1.902 77 A HA -0.131 4.190 4.320 0.002 0.000 0.217 77 A C 2.457 179.982 177.584 -0.098 0.000 1.181 77 A CA 1.011 53.021 52.037 -0.044 0.000 0.623 77 A CB -0.794 18.184 19.000 -0.036 0.000 0.818 77 A HN 0.208 nan 8.150 nan 0.000 0.443 78 L N -1.415 119.696 121.223 -0.187 0.000 2.093 78 L HA -0.135 4.206 4.340 0.002 0.000 0.208 78 L C 2.810 179.567 176.870 -0.189 0.000 1.085 78 L CA 1.218 55.870 54.840 -0.314 0.000 0.755 78 L CB -0.470 41.271 42.059 -0.529 0.000 0.904 78 L HN 0.339 nan 8.230 nan 0.000 0.435 79 R N -0.295 120.152 120.500 -0.088 0.000 2.105 79 R HA -0.146 4.195 4.340 0.002 0.000 0.239 79 R C 2.474 178.759 176.300 -0.025 0.000 1.135 79 R CA 1.646 57.728 56.100 -0.031 0.000 0.967 79 R CB -0.270 30.037 30.300 0.011 0.000 0.861 79 R HN 0.274 nan 8.270 nan 0.000 0.442 80 S N 0.284 115.970 115.700 -0.024 0.000 2.419 80 S HA -0.117 4.354 4.470 0.002 0.000 0.235 80 S C 1.452 176.051 174.600 -0.002 0.000 1.019 80 S CA 1.181 59.376 58.200 -0.008 0.000 0.982 80 S CB -0.094 63.103 63.200 -0.004 0.000 0.789 80 S HN 0.330 nan 8.310 nan 0.000 0.490 81 R N 0.227 120.716 120.500 -0.020 0.000 2.334 81 R HA 0.224 4.565 4.340 0.002 0.000 0.220 81 R C 1.304 177.617 176.300 0.021 0.000 0.917 81 R CA 0.412 56.522 56.100 0.017 0.000 1.073 81 R CB 0.084 30.403 30.300 0.032 0.000 1.056 81 R HN 0.401 nan 8.270 nan 0.000 0.506 82 G N 0.720 109.520 108.800 -0.001 0.000 2.153 82 G HA2 -0.251 3.710 3.960 0.002 0.000 0.252 82 G HA3 -0.251 3.710 3.960 0.002 0.000 0.252 82 G C 0.031 174.930 174.900 -0.001 0.000 0.994 82 G CA 0.096 45.202 45.100 0.010 0.000 0.698 82 G HN 0.163 nan 8.290 nan 0.000 0.521 83 V N 0.075 119.953 119.914 -0.061 0.000 2.407 83 V HA 0.698 4.819 4.120 0.002 0.000 0.278 83 V C 0.337 176.396 176.094 -0.057 0.000 1.037 83 V CA -0.525 61.714 62.300 -0.100 0.000 0.900 83 V CB 1.771 33.387 31.823 -0.345 0.000 0.983 83 V HN 0.394 nan 8.190 nan 0.000 0.459 84 V N 6.560 126.473 119.914 -0.002 0.000 2.656 84 V HA 0.522 4.643 4.120 0.002 0.000 0.307 84 V C -0.425 175.714 176.094 0.075 0.000 1.051 84 V CA -0.918 61.409 62.300 0.046 0.000 0.893 84 V CB 2.021 33.870 31.823 0.042 0.000 0.999 84 V HN 0.815 nan 8.190 nan 0.000 0.426 85 L N 6.010 127.318 121.223 0.141 0.000 2.513 85 L HA 0.272 4.613 4.340 0.002 0.000 0.272 85 L C 0.935 177.855 176.870 0.082 0.000 1.187 85 L CA 0.874 55.806 54.840 0.152 0.000 0.895 85 L CB 0.684 42.862 42.059 0.200 0.000 1.147 85 L HN 0.812 nan 8.230 nan 0.000 0.483 86 K N 4.835 125.278 120.400 0.073 0.000 2.306 86 K HA 0.428 4.749 4.320 0.002 0.000 0.200 86 K C -0.251 176.376 176.600 0.045 0.000 1.083 86 K CA 0.824 57.141 56.287 0.051 0.000 0.959 86 K CB 0.217 32.744 32.500 0.046 0.000 0.994 86 K HN 0.626 nan 8.250 nan 0.000 0.492 87 I N 0.857 121.460 120.570 0.054 0.000 2.533 87 I HA 0.498 4.669 4.170 0.002 0.000 0.290 87 I C -1.348 174.803 176.117 0.058 0.000 1.056 87 I CA -1.161 60.167 61.300 0.046 0.000 1.057 87 I CB 2.381 40.404 38.000 0.040 0.000 1.240 87 I HN 0.022 nan 8.210 nan 0.000 0.423 88 A N 5.106 127.955 122.820 0.048 0.000 2.332 88 A HA 0.638 4.959 4.320 0.002 0.000 0.300 88 A C -1.035 176.571 177.584 0.036 0.000 1.153 88 A CA -0.707 51.363 52.037 0.055 0.000 0.764 88 A CB 0.588 19.624 19.000 0.059 0.000 1.174 88 A HN 0.644 nan 8.150 nan 0.000 0.467 89 N N 2.236 120.955 118.700 0.032 0.000 2.434 89 N HA 0.336 5.077 4.740 0.002 0.000 0.272 89 N C -0.701 174.811 175.510 0.004 0.000 1.040 89 N CA 0.111 53.168 53.050 0.012 0.000 0.956 89 N CB 1.383 39.875 38.487 0.008 0.000 1.108 89 N HN 0.716 nan 8.380 nan 0.000 0.481 90 Q N 0.931 120.718 119.800 -0.021 0.000 2.356 90 Q HA 0.350 4.691 4.340 0.002 0.000 0.270 90 Q C -0.747 175.199 176.000 -0.091 0.000 1.058 90 Q CA -0.668 55.101 55.803 -0.056 0.000 0.802 90 Q CB 3.012 31.705 28.738 -0.076 0.000 1.303 90 Q HN 0.328 nan 8.270 nan 0.000 0.444 91 K N 3.709 124.049 120.400 -0.100 0.000 2.413 91 K HA 0.486 4.807 4.320 0.002 0.000 0.257 91 K C -1.307 175.208 176.600 -0.143 0.000 0.946 91 K CA -0.440 55.787 56.287 -0.101 0.000 0.823 91 K CB 0.855 33.320 32.500 -0.059 0.000 1.109 91 K HN 0.592 nan 8.250 nan 0.000 0.427 92 I N 3.586 124.049 120.570 -0.178 0.000 2.339 92 I HA 0.421 4.592 4.170 0.002 0.000 0.290 92 I C 0.489 176.557 176.117 -0.081 0.000 0.994 92 I CA -0.549 60.621 61.300 -0.216 0.000 1.191 92 I CB 1.851 39.628 38.000 -0.371 0.000 1.343 92 I HN 0.785 nan 8.210 nan 0.000 0.458 93 G N 4.027 112.816 108.800 -0.019 0.000 3.086 93 G HA2 0.915 4.876 3.960 0.002 0.000 0.282 93 G HA3 0.915 4.876 3.960 0.002 0.000 0.282 93 G C -1.816 173.121 174.900 0.061 0.000 1.343 93 G CA -0.655 44.456 45.100 0.017 0.000 0.895 93 G HN 0.769 nan 8.290 nan 0.000 0.557 94 A N -0.694 122.161 122.820 0.057 0.000 2.594 94 A HA 0.942 5.263 4.320 0.002 0.000 0.295 94 A C -0.475 177.142 177.584 0.055 0.000 1.071 94 A CA -0.453 51.628 52.037 0.073 0.000 0.685 94 A CB 1.817 20.859 19.000 0.069 0.000 1.285 94 A HN 1.477 nan 8.150 nan 0.000 0.405 95 R N 0.339 120.874 120.500 0.058 0.000 2.741 95 R HA 0.626 4.967 4.340 0.002 0.000 0.274 95 R C -1.156 175.170 176.300 0.044 0.000 1.029 95 R CA -1.100 55.027 56.100 0.044 0.000 0.880 95 R CB 0.920 31.243 30.300 0.039 0.000 1.264 95 R HN 0.616 nan 8.270 nan 0.000 0.465 96 R N 0.383 120.903 120.500 0.034 0.000 2.490 96 R HA 0.408 4.749 4.340 0.002 0.000 0.280 96 R C -0.116 176.201 176.300 0.029 0.000 1.077 96 R CA 0.023 56.142 56.100 0.030 0.000 1.065 96 R CB 1.260 31.575 30.300 0.024 0.000 1.003 96 R HN 0.669 nan 8.270 nan 0.000 0.470 97 A N 2.541 125.378 122.820 0.028 0.000 2.477 97 A HA 0.366 4.687 4.320 0.002 0.000 0.246 97 A C 0.161 177.755 177.584 0.017 0.000 1.078 97 A CA -0.435 51.616 52.037 0.022 0.000 0.770 97 A CB 0.313 19.326 19.000 0.021 0.000 1.011 97 A HN 0.558 nan 8.150 nan 0.000 0.494 98 V N 0.096 120.019 119.914 0.014 0.000 3.040 98 V HA 0.949 5.070 4.120 0.002 0.000 0.312 98 V C 0.751 176.850 176.094 0.009 0.000 1.115 98 V CA -0.003 62.304 62.300 0.012 0.000 0.998 98 V CB 0.705 32.535 31.823 0.013 0.000 1.042 98 V HN 2.689 nan 8.190 nan 0.000 0.433 99 G N 1.845 110.649 108.800 0.008 0.000 2.583 99 G HA2 -0.233 3.728 3.960 0.002 0.000 0.292 99 G HA3 -0.233 3.728 3.960 0.002 0.000 0.292 99 G C 0.397 175.299 174.900 0.004 0.000 1.203 99 G CA 0.690 45.793 45.100 0.006 0.000 0.987 99 G HN 1.043 nan 8.290 nan 0.000 0.554 100 E N 1.409 121.610 120.200 0.002 0.000 2.502 100 E HA 0.088 4.438 4.350 0.002 0.000 0.194 100 E C 2.251 178.849 176.600 -0.003 0.000 1.062 100 E CA 0.870 57.270 56.400 -0.001 0.000 0.867 100 E CB -0.049 29.650 29.700 -0.002 0.000 0.888 100 E HN 0.750 nan 8.360 nan 0.000 0.510 101 E N 0.615 120.814 120.200 -0.001 0.000 2.085 101 E HA -0.174 4.177 4.350 0.002 0.000 0.194 101 E C 2.040 178.639 176.600 -0.002 0.000 0.994 101 E CA 1.709 58.106 56.400 -0.004 0.000 0.801 101 E CB -0.023 29.677 29.700 0.000 0.000 0.743 101 E HN 0.221 nan 8.360 nan 0.000 0.453 102 S N 0.403 116.105 115.700 0.003 0.000 2.406 102 S HA -0.146 4.325 4.470 0.002 0.000 0.228 102 S C 2.240 176.842 174.600 0.003 0.000 1.020 102 S CA 1.495 59.698 58.200 0.006 0.000 0.965 102 S CB -0.638 62.568 63.200 0.009 0.000 0.798 102 S HN 0.379 nan 8.310 nan 0.000 0.488 103 T N 0.733 115.288 114.554 0.001 0.000 2.896 103 T HA 0.216 4.567 4.350 0.002 0.000 0.263 103 T C 1.857 176.555 174.700 -0.004 0.000 1.050 103 T CA 0.593 62.693 62.100 -0.001 0.000 1.140 103 T CB -0.767 68.101 68.868 -0.001 0.000 0.877 103 T HN 0.322 nan 8.240 nan 0.000 0.457 104 L N 0.180 121.398 121.223 -0.008 0.000 2.042 104 L HA 0.086 4.427 4.340 0.002 0.000 0.210 104 L C 2.422 179.283 176.870 -0.015 0.000 1.076 104 L CA 1.288 56.119 54.840 -0.014 0.000 0.749 104 L CB -0.400 41.647 42.059 -0.020 0.000 0.893 104 L HN 0.271 nan 8.230 nan 0.000 0.432 105 L N -1.141 120.075 121.223 -0.011 0.000 2.592 105 L HA 0.049 4.390 4.340 0.002 0.000 0.227 105 L C 0.249 177.120 176.870 0.002 0.000 1.127 105 L CA -0.141 54.695 54.840 -0.008 0.000 0.884 105 L CB -0.124 41.931 42.059 -0.005 0.000 1.065 105 L HN 0.216 nan 8.230 nan 0.000 0.457 106 D N 1.418 121.819 120.400 0.002 0.000 2.705 106 D HA -0.202 4.439 4.640 0.002 0.000 0.240 106 D C -0.219 176.087 176.300 0.010 0.000 1.137 106 D CA 0.759 54.762 54.000 0.005 0.000 0.677 106 D CB -0.773 40.029 40.800 0.005 0.000 1.049 106 D HN 0.511 nan 8.370 nan 0.000 0.427 107 I N -3.834 116.743 120.570 0.012 0.000 3.445 107 I HA 0.596 4.767 4.170 0.002 0.000 0.303 107 I C 0.177 176.303 176.117 0.014 0.000 1.129 107 I CA -1.254 60.056 61.300 0.016 0.000 0.989 107 I CB 1.337 39.350 38.000 0.022 0.000 1.314 107 I HN -0.193 nan 8.210 nan 0.000 0.488 108 E N 1.377 121.587 120.200 0.016 0.000 2.354 108 E HA 0.109 4.460 4.350 0.002 0.000 0.269 108 E C -1.140 175.469 176.600 0.015 0.000 1.036 108 E CA -0.440 55.968 56.400 0.015 0.000 0.876 108 E CB 0.784 30.494 29.700 0.015 0.000 1.009 108 E HN 0.467 nan 8.360 nan 0.000 0.416 109 D N 0.926 121.333 120.400 0.012 0.000 2.493 109 D HA 0.067 4.708 4.640 0.002 0.000 0.240 109 D C 1.008 177.317 176.300 0.014 0.000 1.142 109 D CA 1.608 55.615 54.000 0.012 0.000 0.872 109 D CB 0.453 41.259 40.800 0.010 0.000 1.173 109 D HN 0.598 nan 8.370 nan 0.000 0.467 110 G N 2.318 111.127 108.800 0.016 0.000 2.184 110 G HA2 -0.193 3.768 3.960 0.002 0.000 0.264 110 G HA3 -0.193 3.768 3.960 0.002 0.000 0.264 110 G C 0.727 175.639 174.900 0.021 0.000 0.975 110 G CA 0.314 45.425 45.100 0.018 0.000 0.642 110 G HN 0.881 nan 8.290 nan 0.000 0.536 111 G N 0.509 109.323 108.800 0.023 0.000 2.636 111 G HA2 0.556 4.517 3.960 0.002 0.000 0.246 111 G HA3 0.556 4.517 3.960 0.002 0.000 0.246 111 G C -1.570 173.351 174.900 0.035 0.000 1.216 111 G CA -0.203 44.914 45.100 0.028 0.000 0.854 111 G HN 0.324 nan 8.290 nan 0.000 0.572 112 P HA 0.323 nan 4.420 nan 0.000 0.278 112 P C -0.697 176.643 177.300 0.068 0.000 1.238 112 P CA -0.177 62.954 63.100 0.052 0.000 0.794 112 P CB 1.440 33.172 31.700 0.053 0.000 0.955 113 L N 2.188 123.459 121.223 0.080 0.000 2.381 113 L HA 0.427 4.768 4.340 0.002 0.000 0.268 113 L C 0.030 176.989 176.870 0.148 0.000 0.997 113 L CA -1.336 53.570 54.840 0.110 0.000 0.818 113 L CB 2.150 44.263 42.059 0.089 0.000 1.310 113 L HN 0.240 nan 8.230 nan 0.000 0.416 114 L N 2.555 123.910 121.223 0.221 0.000 2.349 114 L HA 0.526 4.867 4.340 0.002 0.000 0.275 114 L C 0.224 177.317 176.870 0.372 0.000 1.115 114 L CA 0.474 55.487 54.840 0.288 0.000 0.820 114 L CB 1.376 43.647 42.059 0.353 0.000 1.135 114 L HN 0.737 nan 8.230 nan 0.000 0.445 115 T N 2.272 116.998 114.554 0.286 0.000 2.887 115 T HA 0.703 5.054 4.350 0.002 0.000 0.288 115 T C -0.781 174.053 174.700 0.224 0.000 1.021 115 T CA -0.806 61.450 62.100 0.260 0.000 1.000 115 T CB 1.670 70.614 68.868 0.127 0.000 1.034 115 T HN 0.554 nan 8.240 nan 0.000 0.467 116 V N 1.535 121.601 119.914 0.254 0.000 2.638 116 V HA 0.557 4.678 4.120 0.002 0.000 0.306 116 V C -1.377 174.724 176.094 0.011 0.000 1.052 116 V CA -0.650 61.703 62.300 0.089 0.000 0.885 116 V CB 1.858 33.778 31.823 0.161 0.000 0.999 116 V HN 1.011 nan 8.190 nan 0.000 0.424 117 E N 5.652 125.828 120.200 -0.040 0.000 2.151 117 E HA 0.493 4.844 4.350 0.002 0.000 0.275 117 E C -0.777 175.795 176.600 -0.046 0.000 0.936 117 E CA -0.461 55.906 56.400 -0.056 0.000 0.777 117 E CB 2.217 31.894 29.700 -0.039 0.000 1.108 117 E HN 0.654 nan 8.360 nan 0.000 0.401 118 R N 1.875 122.348 120.500 -0.044 0.000 2.628 118 R HA 0.523 4.864 4.340 0.002 0.000 0.288 118 R C -1.550 174.765 176.300 0.025 0.000 0.980 118 R CA -0.598 55.506 56.100 0.006 0.000 0.891 118 R CB 1.446 31.774 30.300 0.048 0.000 1.188 118 R HN 0.251 nan 8.270 nan 0.000 0.450 119 V N 3.089 123.027 119.914 0.039 0.000 2.444 119 V HA 0.639 4.760 4.120 0.002 0.000 0.294 119 V C -0.406 175.734 176.094 0.078 0.000 1.022 119 V CA -0.795 61.537 62.300 0.053 0.000 0.850 119 V CB 1.480 33.322 31.823 0.032 0.000 0.992 119 V HN 0.909 nan 8.190 nan 0.000 0.426 120 A N 5.893 128.778 122.820 0.109 0.000 2.304 120 A HA 0.952 5.273 4.320 0.002 0.000 0.323 120 A C -1.046 176.604 177.584 0.110 0.000 1.195 120 A CA -0.385 51.732 52.037 0.134 0.000 0.826 120 A CB 0.845 19.984 19.000 0.232 0.000 1.184 120 A HN 0.704 nan 8.150 nan 0.000 0.496 121 L N 1.818 123.099 121.223 0.096 0.000 2.341 121 L HA 0.535 4.876 4.340 0.002 0.000 0.267 121 L C -0.055 176.865 176.870 0.082 0.000 1.009 121 L CA -0.584 54.306 54.840 0.083 0.000 0.819 121 L CB 2.044 44.140 42.059 0.062 0.000 1.323 121 L HN 0.855 nan 8.230 nan 0.000 0.425 122 D N -0.950 119.497 120.400 0.079 0.000 2.529 122 D HA 0.126 4.767 4.640 0.002 0.000 0.273 122 D C 0.476 176.811 176.300 0.057 0.000 1.197 122 D CA -0.557 53.485 54.000 0.070 0.000 1.070 122 D CB 0.346 41.192 40.800 0.077 0.000 1.134 122 D HN 0.420 nan 8.370 nan 0.000 0.590 123 N N -1.487 117.244 118.700 0.050 0.000 2.520 123 N HA -0.123 4.618 4.740 0.002 0.000 0.185 123 N C 0.813 176.345 175.510 0.038 0.000 1.068 123 N CA 1.030 54.104 53.050 0.040 0.000 0.911 123 N CB -0.015 38.493 38.487 0.035 0.000 0.961 123 N HN 0.395 nan 8.380 nan 0.000 0.446 124 S N -2.062 113.664 115.700 0.043 0.000 2.577 124 S HA 0.307 4.778 4.470 0.002 0.000 0.219 124 S C 1.311 175.933 174.600 0.037 0.000 0.962 124 S CA 0.048 58.271 58.200 0.038 0.000 0.921 124 S CB 0.044 63.268 63.200 0.040 0.000 0.789 124 S HN 0.337 nan 8.310 nan 0.000 0.497 125 G N 1.186 110.011 108.800 0.041 0.000 2.143 125 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 125 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 125 G C -0.265 174.661 174.900 0.044 0.000 0.991 125 G CA -0.044 45.079 45.100 0.038 0.000 0.689 125 G HN 0.610 nan 8.290 nan 0.000 0.522 126 Q N -0.164 119.671 119.800 0.058 0.000 2.279 126 Q HA 0.510 4.851 4.340 0.002 0.000 0.256 126 Q C 0.515 176.569 176.000 0.089 0.000 0.937 126 Q CA -0.741 55.102 55.803 0.068 0.000 0.933 126 Q CB 2.268 31.054 28.738 0.079 0.000 1.189 126 Q HN 0.160 nan 8.270 nan 0.000 0.417 127 V N 5.143 125.104 119.914 0.078 0.000 2.458 127 V HA -0.092 4.029 4.120 0.002 0.000 0.287 127 V C 1.117 177.298 176.094 0.146 0.000 1.009 127 V CA 0.884 63.238 62.300 0.090 0.000 1.091 127 V CB -0.168 31.693 31.823 0.063 0.000 0.960 127 V HN 0.769 nan 8.190 nan 0.000 0.476 128 I N 2.359 123.017 120.570 0.148 0.000 2.867 128 I HA 0.201 4.372 4.170 0.002 0.000 0.265 128 I C 0.999 177.195 176.117 0.132 0.000 1.162 128 I CA 0.732 62.136 61.300 0.174 0.000 1.471 128 I CB 0.296 38.297 38.000 0.001 0.000 1.123 128 I HN 0.665 nan 8.210 nan 0.000 0.440 129 E N 1.351 121.612 120.200 0.101 0.000 2.378 129 E HA 0.363 4.714 4.350 0.002 0.000 0.283 129 E C -1.879 174.791 176.600 0.117 0.000 0.979 129 E CA -0.478 55.978 56.400 0.094 0.000 0.795 129 E CB 2.044 31.758 29.700 0.023 0.000 1.221 129 E HN 0.033 nan 8.360 nan 0.000 0.428 130 L N 2.103 123.406 121.223 0.133 0.000 2.329 130 L HA 0.773 5.114 4.340 0.002 0.000 0.279 130 L C 0.558 177.498 176.870 0.116 0.000 1.014 130 L CA -0.931 53.978 54.840 0.115 0.000 0.814 130 L CB 2.047 44.169 42.059 0.103 0.000 1.257 130 L HN 0.621 nan 8.230 nan 0.000 0.424 131 G N 0.156 108.967 108.800 0.018 0.000 2.495 131 G HA2 0.526 4.487 3.960 0.002 0.000 0.318 131 G HA3 0.526 4.487 3.960 0.002 0.000 0.318 131 G C -1.185 173.497 174.900 -0.364 0.000 1.257 131 G CA -0.363 44.618 45.100 -0.198 0.000 0.962 131 G HN 0.399 nan 8.290 nan 0.000 0.483 132 S N 1.155 116.567 115.700 -0.480 0.000 2.496 132 S HA 0.456 4.927 4.470 0.002 0.000 0.221 132 S C -0.868 173.616 174.600 -0.193 0.000 1.260 132 S CA -0.672 57.377 58.200 -0.252 0.000 1.181 132 S CB -0.262 62.921 63.200 -0.028 0.000 1.136 132 S HN 0.696 nan 8.310 nan 0.000 0.467 133 H N 1.121 120.213 119.070 0.038 0.000 2.573 133 H HA 0.753 5.310 4.556 0.002 0.000 0.351 133 H C -0.044 175.210 175.328 -0.122 0.000 1.163 133 H CA -1.115 54.874 56.048 -0.098 0.000 1.205 133 H CB 1.519 31.197 29.762 -0.140 0.000 1.605 133 H HN 0.711 nan 8.280 nan 0.000 0.525 134 C N 0.967 120.154 119.300 -0.187 0.000 2.626 134 C HA 0.700 5.161 4.460 0.002 0.000 0.310 134 C C -1.384 173.375 174.990 -0.385 0.000 1.191 134 C CA -0.998 57.947 59.018 -0.122 0.000 1.517 134 C CB -0.529 27.205 27.740 -0.009 0.000 2.102 134 C HN 0.778 nan 8.230 nan 0.000 0.479 135 Y N 0.166 120.479 120.300 0.021 0.000 2.425 135 Y HA 0.590 5.141 4.550 0.002 0.000 0.344 135 Y C 0.753 176.673 175.900 0.033 0.000 0.969 135 Y CA -0.833 57.249 58.100 -0.030 0.000 1.052 135 Y CB 1.200 39.604 38.460 -0.093 0.000 1.215 135 Y HN 0.652 nan 8.280 nan 0.000 0.451 136 R N 4.440 125.037 120.500 0.161 0.000 2.483 136 R HA 0.004 4.345 4.340 0.002 0.000 0.329 136 R C -1.713 174.688 176.300 0.169 0.000 0.961 136 R CA -0.876 55.302 56.100 0.131 0.000 1.041 136 R CB 0.380 30.735 30.300 0.092 0.000 0.930 136 R HN 0.456 nan 8.270 nan 0.000 0.413 137 P HA -0.118 nan 4.420 nan 0.000 0.233 137 P C 0.160 177.516 177.300 0.092 0.000 1.167 137 P CA 0.885 64.069 63.100 0.139 0.000 0.770 137 P CB 0.214 31.987 31.700 0.120 0.000 0.837 138 D N -1.549 118.897 120.400 0.076 0.000 2.363 138 D HA -0.045 4.596 4.640 0.002 0.000 0.220 138 D C 1.266 177.596 176.300 0.050 0.000 0.994 138 D CA 0.631 54.661 54.000 0.050 0.000 0.890 138 D CB -0.281 40.543 40.800 0.039 0.000 0.906 138 D HN 0.106 nan 8.370 nan 0.000 0.530 139 M N -1.049 118.601 119.600 0.084 0.000 2.292 139 M HA 0.221 4.702 4.480 0.002 0.000 0.286 139 M C -0.749 175.632 176.300 0.136 0.000 1.002 139 M CA -0.225 55.130 55.300 0.092 0.000 1.029 139 M CB 0.275 32.938 32.600 0.104 0.000 1.537 139 M HN -0.017 nan 8.290 nan 0.000 0.543 140 Y N 0.280 120.550 120.300 -0.050 0.000 2.436 140 Y HA 0.453 5.004 4.550 0.001 0.000 0.327 140 Y C -1.501 174.276 175.900 -0.206 0.000 1.138 140 Y CA -1.158 56.845 58.100 -0.162 0.000 1.042 140 Y CB 1.168 39.518 38.460 -0.183 0.000 1.302 140 Y HN 0.007 nan 8.280 nan 0.000 0.439 141 N N 3.306 121.621 118.700 -0.641 0.000 2.357 141 N HA 0.460 5.201 4.740 0.002 0.000 0.284 141 N C -1.895 173.190 175.510 -0.709 0.000 1.236 141 N CA -0.697 52.104 53.050 -0.415 0.000 0.774 141 N CB 1.511 39.882 38.487 -0.194 0.000 1.534 141 N HN 0.423 nan 8.380 nan 0.000 0.478 142 F N 0.952 120.757 119.950 -0.242 0.000 2.371 142 F HA 0.288 4.816 4.527 0.001 0.000 0.363 142 F C 0.759 176.477 175.800 -0.138 0.000 1.122 142 F CA -0.374 57.517 58.000 -0.181 0.000 1.129 142 F CB 0.723 39.688 39.000 -0.058 0.000 1.173 142 F HN 0.172 nan 8.300 nan 0.000 0.489 143 E N 1.815 122.002 120.200 -0.021 0.000 2.227 143 E HA 0.412 4.763 4.350 0.002 0.000 0.282 143 E C -0.247 176.368 176.600 0.026 0.000 1.015 143 E CA -0.543 55.845 56.400 -0.019 0.000 0.823 143 E CB 1.349 31.002 29.700 -0.078 0.000 1.081 143 E HN 0.568 nan 8.360 nan 0.000 0.396 144 T N -0.376 114.192 114.554 0.023 0.000 2.900 144 T HA 0.539 4.890 4.350 0.002 0.000 0.295 144 T C -0.362 174.342 174.700 0.006 0.000 1.044 144 T CA -0.829 61.283 62.100 0.021 0.000 0.995 144 T CB 1.826 70.709 68.868 0.025 0.000 1.072 144 T HN 0.180 nan 8.240 nan 0.000 0.473 145 T N 3.023 117.580 114.554 0.004 0.000 2.840 145 T HA 0.566 4.917 4.350 0.002 0.000 0.287 145 T C -0.898 173.803 174.700 0.001 0.000 0.991 145 T CA -0.658 61.442 62.100 -0.001 0.000 0.964 145 T CB 0.976 69.842 68.868 -0.004 0.000 0.954 145 T HN 0.795 nan 8.240 nan 0.000 0.438 146 L N 4.532 125.755 121.223 -0.000 0.000 2.305 146 L HA 0.792 5.133 4.340 0.002 0.000 0.284 146 L C -1.228 175.641 176.870 -0.001 0.000 1.013 146 L CA -0.674 54.165 54.840 -0.000 0.000 0.819 146 L CB 0.900 42.959 42.059 -0.001 0.000 1.227 146 L HN 0.377 nan 8.230 nan 0.000 0.417 147 V N 5.478 125.392 119.914 -0.001 0.000 2.347 147 V HA 0.564 4.685 4.120 0.002 0.000 0.280 147 V C 0.727 176.820 176.094 -0.001 0.000 1.021 147 V CA -0.429 61.870 62.300 -0.001 0.000 0.847 147 V CB 1.192 33.014 31.823 -0.001 0.000 0.990 147 V HN 0.938 nan 8.190 nan 0.000 0.444 148 A N 6.507 129.326 122.820 -0.001 0.000 2.445 148 A HA 0.546 4.867 4.320 0.002 0.000 0.242 148 A C 0.618 178.202 177.584 -0.001 0.000 1.075 148 A CA -0.224 51.813 52.037 -0.001 0.000 0.777 148 A CB 0.248 19.247 19.000 -0.001 0.000 1.013 148 A HN 0.979 nan 8.150 nan 0.000 0.493 149 R N 0.000 120.500 120.500 -0.000 0.000 2.786 149 R HA 0.000 4.341 4.340 0.002 0.000 0.208 149 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 149 R CB 0.000 30.300 30.300 0.000 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535