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 1sjy_1_A DATA FIRST_RESID 2 DATA SEQUENCE EHDERTHVPV ELRAAGVVLL NERGDILLVQ EKGIXXXXEK AGLWHIPSGA DATA SEQUENCE VEDGENPQDA AVREACEETG LRVRPVKFLG AYLGRFPDGV LILRHVWLAE DATA SEQUENCE PEPGQTLAPA FTDEIAEASF VSREDFAQLY AAGQIRMYQT KLFYADALRE DATA SEQUENCE KGFPALPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.654 176.600 0.089 0.000 1.382 2 E CA 0.000 56.400 56.400 0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 H N -1.669 117.406 119.070 0.009 0.000 2.547 3 H HA 0.228 4.780 4.556 -0.007 0.000 0.266 3 H C -0.407 174.926 175.328 0.009 0.000 0.988 3 H CA -0.303 55.750 56.048 0.008 0.000 1.147 3 H CB 0.245 30.011 29.762 0.007 0.000 1.365 3 H HN -0.036 nan 8.280 nan 0.000 0.589 4 D N 2.877 123.445 120.400 0.281 0.000 2.348 4 D HA 0.041 4.677 4.640 -0.007 0.000 0.253 4 D C 0.019 176.360 176.300 0.069 0.000 1.161 4 D CA 0.015 54.087 54.000 0.120 0.000 0.876 4 D CB 0.949 41.822 40.800 0.122 0.000 1.160 4 D HN 0.451 nan 8.370 nan 0.000 0.459 5 E N 2.345 122.563 120.200 0.031 0.000 2.413 5 E HA 0.172 4.518 4.350 -0.007 0.000 0.263 5 E C 0.630 177.250 176.600 0.034 0.000 1.015 5 E CA -0.111 56.306 56.400 0.029 0.000 0.916 5 E CB 0.872 30.579 29.700 0.013 0.000 0.947 5 E HN 0.328 nan 8.360 nan 0.000 0.440 6 R N 0.621 121.145 120.500 0.039 0.000 2.680 6 R HA 0.317 4.653 4.340 -0.007 0.000 0.269 6 R C -0.909 175.422 176.300 0.052 0.000 1.026 6 R CA -0.765 55.360 56.100 0.042 0.000 0.889 6 R CB 0.442 30.770 30.300 0.046 0.000 1.241 6 R HN 0.558 nan 8.270 nan 0.000 0.463 7 T N -1.442 113.144 114.554 0.053 0.000 2.881 7 T HA 0.341 4.687 4.350 -0.007 0.000 0.278 7 T C -0.125 174.641 174.700 0.109 0.000 0.982 7 T CA -0.472 61.671 62.100 0.072 0.000 0.989 7 T CB 0.909 69.808 68.868 0.053 0.000 1.058 7 T HN 0.660 nan 8.240 nan 0.000 0.529 8 H N -0.444 118.635 119.070 0.015 0.000 2.502 8 H HA 0.534 5.086 4.556 -0.007 0.000 0.327 8 H C -0.985 174.353 175.328 0.017 0.000 1.099 8 H CA -0.721 55.337 56.048 0.017 0.000 1.323 8 H CB 0.680 30.452 29.762 0.016 0.000 1.450 8 H HN 0.460 nan 8.280 nan 0.000 0.502 9 V N 8.065 127.709 119.914 -0.450 0.000 2.284 9 V HA 0.259 4.375 4.120 -0.007 0.000 0.274 9 V C -2.120 173.662 176.094 -0.520 0.000 1.023 9 V CA -1.671 60.432 62.300 -0.328 0.000 0.808 9 V CB 0.566 32.291 31.823 -0.162 0.000 1.035 9 V HN 0.837 nan 8.190 nan 0.000 0.445 10 P HA 0.140 nan 4.420 nan 0.000 0.264 10 P C -0.556 176.682 177.300 -0.103 0.000 1.193 10 P CA 0.124 63.088 63.100 -0.227 0.000 0.763 10 P CB 0.704 32.388 31.700 -0.026 0.000 0.810 11 V N 4.286 124.172 119.914 -0.047 0.000 2.313 11 V HA 0.091 4.207 4.120 -0.007 0.000 0.278 11 V C 1.036 177.154 176.094 0.040 0.000 1.017 11 V CA -0.084 62.215 62.300 -0.001 0.000 0.823 11 V CB 1.065 32.892 31.823 0.006 0.000 1.010 11 V HN 0.494 nan 8.190 nan 0.000 0.443 12 E N 3.957 124.185 120.200 0.047 0.000 2.152 12 E HA 0.091 4.437 4.350 -0.007 0.000 0.192 12 E C 0.039 176.677 176.600 0.065 0.000 0.983 12 E CA 0.898 57.331 56.400 0.056 0.000 0.818 12 E CB 0.163 29.897 29.700 0.056 0.000 0.758 12 E HN 0.580 nan 8.360 nan 0.000 0.467 13 L N 0.517 121.790 121.223 0.083 0.000 2.362 13 L HA 0.547 4.882 4.340 -0.007 0.000 0.271 13 L C -0.302 176.625 176.870 0.096 0.000 1.002 13 L CA -0.805 54.090 54.840 0.091 0.000 0.818 13 L CB 2.038 44.177 42.059 0.133 0.000 1.298 13 L HN -0.153 nan 8.230 nan 0.000 0.420 14 R N 1.570 122.128 120.500 0.097 0.000 2.628 14 R HA 0.839 5.175 4.340 -0.007 0.000 0.288 14 R C -1.200 175.168 176.300 0.114 0.000 0.980 14 R CA -0.723 55.462 56.100 0.141 0.000 0.891 14 R CB 2.468 32.864 30.300 0.161 0.000 1.188 14 R HN 0.720 nan 8.270 nan 0.000 0.450 15 A N 1.332 124.245 122.820 0.154 0.000 2.413 15 A HA 0.916 5.232 4.320 -0.007 0.000 0.307 15 A C -1.361 176.331 177.584 0.181 0.000 1.087 15 A CA -0.646 51.455 52.037 0.107 0.000 0.750 15 A CB 2.002 21.032 19.000 0.050 0.000 1.296 15 A HN 0.729 nan 8.150 nan 0.000 0.423 16 A N 0.361 123.259 122.820 0.129 0.000 2.427 16 A HA 0.894 5.210 4.320 -0.007 0.000 0.298 16 A C -0.081 177.599 177.584 0.160 0.000 1.036 16 A CA 0.102 52.267 52.037 0.213 0.000 0.701 16 A CB 1.457 20.557 19.000 0.168 0.000 1.250 16 A HN 2.219 nan 8.150 nan 0.000 0.412 17 G N -0.480 108.444 108.800 0.206 0.000 2.788 17 G HA2 0.834 4.790 3.960 -0.007 0.000 0.293 17 G HA3 0.834 4.790 3.960 -0.007 0.000 0.293 17 G C -0.924 174.076 174.900 0.167 0.000 1.392 17 G CA 0.073 45.255 45.100 0.137 0.000 0.810 17 G HN 2.033 nan 8.290 nan 0.000 0.508 18 V N -2.798 117.176 119.914 0.100 0.000 3.007 18 V HA 0.812 4.928 4.120 -0.007 0.000 0.311 18 V C -0.809 175.308 176.094 0.037 0.000 1.120 18 V CA -1.051 61.306 62.300 0.095 0.000 0.980 18 V CB 1.684 33.562 31.823 0.091 0.000 1.033 18 V HN 0.652 nan 8.190 nan 0.000 0.429 19 V N 5.302 125.234 119.914 0.029 0.000 2.288 19 V HA 0.342 4.458 4.120 -0.007 0.000 0.266 19 V C -0.143 175.970 176.094 0.031 0.000 1.048 19 V CA -0.359 61.942 62.300 0.001 0.000 0.842 19 V CB 1.020 32.858 31.823 0.026 0.000 1.064 19 V HN 0.787 nan 8.190 nan 0.000 0.472 20 L N 7.529 128.757 121.223 0.009 0.000 2.257 20 L HA 0.571 4.907 4.340 -0.007 0.000 0.290 20 L C -0.635 176.304 176.870 0.114 0.000 1.044 20 L CA 0.139 55.019 54.840 0.066 0.000 0.810 20 L CB 1.106 43.191 42.059 0.044 0.000 1.193 20 L HN 0.459 nan 8.230 nan 0.000 0.425 21 L N 5.059 126.372 121.223 0.150 0.000 2.334 21 L HA 0.449 4.785 4.340 -0.007 0.000 0.276 21 L C 0.159 177.119 176.870 0.149 0.000 1.014 21 L CA -0.904 54.025 54.840 0.149 0.000 0.815 21 L CB 1.868 44.005 42.059 0.130 0.000 1.268 21 L HN 0.646 nan 8.230 nan 0.000 0.428 22 N N 0.650 119.369 118.700 0.031 0.000 2.495 22 N HA 0.100 4.836 4.740 -0.007 0.000 0.294 22 N C 0.471 175.965 175.510 -0.027 0.000 1.276 22 N CA -0.553 52.426 53.050 -0.118 0.000 0.973 22 N CB 0.367 38.536 38.487 -0.530 0.000 1.143 22 N HN 0.387 nan 8.380 nan 0.000 0.589 23 E N -0.332 119.857 120.200 -0.019 0.000 2.265 23 E HA -0.107 4.239 4.350 -0.007 0.000 0.196 23 E C 1.024 177.723 176.600 0.164 0.000 0.996 23 E CA 0.837 57.305 56.400 0.113 0.000 0.832 23 E CB -0.137 29.593 29.700 0.050 0.000 0.756 23 E HN 0.544 nan 8.360 nan 0.000 0.491 24 R N -0.800 119.664 120.500 -0.059 0.000 2.334 24 R HA 0.136 4.472 4.340 -0.007 0.000 0.216 24 R C 1.089 177.051 176.300 -0.563 0.000 0.905 24 R CA 0.535 56.556 56.100 -0.131 0.000 1.064 24 R CB 0.610 30.843 30.300 -0.112 0.000 1.046 24 R HN 0.180 nan 8.270 nan 0.000 0.508 25 G N 1.614 109.876 108.800 -0.897 0.000 2.141 25 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.242 25 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.242 25 G C -0.401 174.288 174.900 -0.351 0.000 0.982 25 G CA -0.103 44.258 45.100 -1.232 0.000 0.662 25 G HN 0.262 nan 8.290 nan 0.000 0.527 26 D N -0.112 120.177 120.400 -0.186 0.000 2.341 26 D HA 0.453 5.089 4.640 -0.007 0.000 0.245 26 D C 0.600 176.948 176.300 0.079 0.000 1.106 26 D CA 0.007 54.012 54.000 0.009 0.000 0.905 26 D CB 1.900 42.719 40.800 0.031 0.000 1.202 26 D HN 0.375 nan 8.370 nan 0.000 0.426 27 I N 1.457 121.996 120.570 -0.052 0.000 2.460 27 I HA 0.184 4.350 4.170 -0.007 0.000 0.298 27 I C -1.003 175.017 176.117 -0.162 0.000 0.989 27 I CA -1.006 60.136 61.300 -0.264 0.000 1.173 27 I CB 1.367 38.763 38.000 -1.007 0.000 1.338 27 I HN 0.091 nan 8.210 nan 0.000 0.456 28 L N 8.453 129.511 121.223 -0.273 0.000 2.281 28 L HA 0.486 4.822 4.340 -0.007 0.000 0.285 28 L C -1.293 175.430 176.870 -0.245 0.000 1.074 28 L CA 0.311 54.831 54.840 -0.534 0.000 0.817 28 L CB 0.436 42.085 42.059 -0.683 0.000 1.168 28 L HN 0.505 nan 8.230 nan 0.000 0.434 29 L N 5.195 126.337 121.223 -0.135 0.000 2.323 29 L HA 0.694 5.029 4.340 -0.007 0.000 0.265 29 L C -0.855 176.120 176.870 0.175 0.000 1.012 29 L CA -1.110 53.774 54.840 0.073 0.000 0.820 29 L CB 2.276 44.451 42.059 0.194 0.000 1.334 29 L HN 0.229 nan 8.230 nan 0.000 0.427 30 V N 1.115 121.045 119.914 0.026 0.000 2.555 30 V HA 0.370 4.486 4.120 -0.007 0.000 0.302 30 V C -0.431 175.352 176.094 -0.519 0.000 1.038 30 V CA -0.557 61.618 62.300 -0.208 0.000 0.887 30 V CB 1.726 33.366 31.823 -0.305 0.000 0.991 30 V HN 0.757 nan 8.190 nan 0.000 0.434 31 Q N 2.698 122.074 119.800 -0.706 0.000 2.282 31 Q HA 0.437 4.773 4.340 -0.007 0.000 0.260 31 Q C -0.409 175.273 176.000 -0.531 0.000 0.964 31 Q CA -0.608 54.539 55.803 -1.093 0.000 0.880 31 Q CB 1.680 29.309 28.738 -1.849 0.000 1.286 31 Q HN 0.789 nan 8.270 nan 0.000 0.445 32 E N 2.044 122.019 120.200 -0.375 0.000 2.392 32 E HA 0.042 4.387 4.350 -0.007 0.000 0.259 32 E C -0.759 175.747 176.600 -0.157 0.000 1.108 32 E CA -0.157 56.161 56.400 -0.137 0.000 0.916 32 E CB 0.702 30.378 29.700 -0.040 0.000 0.989 32 E HN 0.293 nan 8.360 nan 0.000 0.432 33 K N 1.548 121.902 120.400 -0.078 0.000 2.206 33 K HA 0.282 4.598 4.320 -0.007 0.000 0.268 33 K C -0.058 176.509 176.600 -0.054 0.000 1.111 33 K CA 0.304 56.550 56.287 -0.068 0.000 0.955 33 K CB -0.237 32.242 32.500 -0.034 0.000 1.406 33 K HN 0.704 nan 8.250 nan 0.000 0.427 34 G N 2.948 111.709 108.800 -0.066 0.000 2.796 34 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.226 34 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.226 34 G C -0.640 174.241 174.900 -0.032 0.000 1.381 34 G CA -0.508 44.566 45.100 -0.043 0.000 0.867 34 G HN 0.438 nan 8.290 nan 0.000 0.552 41 K N 1.426 121.827 120.400 0.001 0.000 2.156 41 K HA 0.847 5.163 4.320 -0.007 0.000 0.271 41 K C 0.149 176.748 176.600 -0.001 0.000 0.995 41 K CA -0.402 55.888 56.287 0.004 0.000 0.890 41 K CB 1.404 33.907 32.500 0.005 0.000 1.073 41 K HN 0.175 nan 8.250 nan 0.000 0.454 42 A N 2.110 124.934 122.820 0.007 0.000 2.332 42 A HA 0.614 4.930 4.320 -0.007 0.000 0.258 42 A C 0.555 178.116 177.584 -0.038 0.000 1.087 42 A CA -0.130 51.901 52.037 -0.010 0.000 0.802 42 A CB 0.035 19.052 19.000 0.029 0.000 1.042 42 A HN 0.766 nan 8.150 nan 0.000 0.489 43 G N -0.155 108.582 108.800 -0.105 0.000 2.594 43 G HA2 0.452 4.408 3.960 -0.007 0.000 0.243 43 G HA3 0.452 4.408 3.960 -0.007 0.000 0.243 43 G C 0.092 174.873 174.900 -0.197 0.000 1.229 43 G CA -0.576 44.438 45.100 -0.142 0.000 0.843 43 G HN 0.699 nan 8.290 nan 0.000 0.578 44 L N -0.623 120.534 121.223 -0.110 0.000 2.468 44 L HA 0.395 4.731 4.340 -0.007 0.000 0.254 44 L C -0.286 176.493 176.870 -0.151 0.000 1.171 44 L CA -0.612 54.214 54.840 -0.024 0.000 0.809 44 L CB 0.908 43.018 42.059 0.085 0.000 1.155 44 L HN 0.529 nan 8.230 nan 0.000 0.473 45 W N -0.464 120.854 121.300 0.030 0.000 2.570 45 W HA 0.494 5.154 4.660 0.001 0.000 0.337 45 W C -0.113 176.447 176.519 0.069 0.000 1.067 45 W CA -0.086 57.245 57.345 -0.023 0.000 1.229 45 W CB 1.100 30.551 29.460 -0.015 0.000 1.355 45 W HN 0.501 nan 8.180 nan 0.000 0.555 46 H N -0.302 118.943 119.070 0.292 0.000 2.960 46 H HA 0.618 5.170 4.556 -0.007 0.000 0.323 46 H C -0.467 174.967 175.328 0.176 0.000 1.326 46 H CA -1.581 54.594 56.048 0.212 0.000 1.124 46 H CB 0.394 30.238 29.762 0.137 0.000 1.853 46 H HN 0.447 nan 8.280 nan 0.000 0.536 47 I N -1.712 119.064 120.570 0.343 0.000 2.823 47 I HA 0.461 4.627 4.170 -0.007 0.000 0.290 47 I C -2.417 173.855 176.117 0.259 0.000 1.091 47 I CA -2.352 59.071 61.300 0.204 0.000 1.365 47 I CB 0.621 38.702 38.000 0.135 0.000 1.427 47 I HN 0.302 nan 8.210 nan 0.000 0.583 48 P HA 0.140 nan 4.420 nan 0.000 0.271 48 P C -0.770 176.597 177.300 0.112 0.000 1.226 48 P CA 0.225 63.388 63.100 0.106 0.000 0.765 48 P CB 0.832 32.546 31.700 0.024 0.000 0.835 49 S N 2.130 117.899 115.700 0.114 0.000 2.567 49 S HA 0.811 5.277 4.470 -0.007 0.000 0.270 49 S C -1.060 173.563 174.600 0.039 0.000 1.152 49 S CA -0.224 58.018 58.200 0.071 0.000 0.835 49 S CB 1.110 64.350 63.200 0.066 0.000 1.115 49 S HN 0.532 nan 8.310 nan 0.000 0.459 50 G N 0.715 109.532 108.800 0.028 0.000 2.600 50 G HA2 0.722 4.678 3.960 -0.007 0.000 0.293 50 G HA3 0.722 4.678 3.960 -0.007 0.000 0.293 50 G C -0.751 174.159 174.900 0.016 0.000 1.408 50 G CA -0.053 45.055 45.100 0.013 0.000 0.782 50 G HN 1.258 nan 8.290 nan 0.000 0.482 51 A N -0.575 122.250 122.820 0.009 0.000 2.477 51 A HA 0.542 4.858 4.320 -0.007 0.000 0.246 51 A C 0.248 177.833 177.584 0.002 0.000 1.078 51 A CA -0.106 51.939 52.037 0.012 0.000 0.770 51 A CB 0.443 19.446 19.000 0.006 0.000 1.011 51 A HN 1.208 nan 8.150 nan 0.000 0.494 52 V N 4.274 124.191 119.914 0.006 0.000 2.406 52 V HA 0.153 4.269 4.120 -0.007 0.000 0.272 52 V C 0.247 176.335 176.094 -0.009 0.000 1.043 52 V CA -0.645 61.645 62.300 -0.016 0.000 0.915 52 V CB 0.843 32.646 31.823 -0.033 0.000 0.988 52 V HN 0.919 nan 8.190 nan 0.000 0.466 53 E N 2.525 122.715 120.200 -0.018 0.000 2.418 53 E HA 0.027 4.373 4.350 -0.007 0.000 0.261 53 E C -0.193 176.402 176.600 -0.008 0.000 1.070 53 E CA -0.206 56.187 56.400 -0.012 0.000 0.931 53 E CB 0.434 30.123 29.700 -0.018 0.000 0.954 53 E HN 0.726 nan 8.360 nan 0.000 0.439 54 D N -0.133 120.267 120.400 -0.000 0.000 2.472 54 D HA 0.195 4.831 4.640 -0.007 0.000 0.248 54 D C 1.101 177.401 176.300 -0.000 0.000 1.174 54 D CA 1.683 55.686 54.000 0.006 0.000 0.883 54 D CB 0.122 40.928 40.800 0.009 0.000 1.149 54 D HN 0.546 nan 8.370 nan 0.000 0.488 55 G N 3.085 111.886 108.800 0.002 0.000 2.241 55 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.244 55 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.244 55 G C 0.229 175.121 174.900 -0.015 0.000 0.998 55 G CA 0.401 45.498 45.100 -0.004 0.000 0.621 55 G HN 0.718 nan 8.290 nan 0.000 0.519 56 E N 0.868 121.055 120.200 -0.022 0.000 2.319 56 E HA 0.475 4.821 4.350 -0.007 0.000 0.268 56 E C 0.291 176.861 176.600 -0.050 0.000 1.050 56 E CA -0.784 55.594 56.400 -0.037 0.000 0.878 56 E CB 0.712 30.387 29.700 -0.042 0.000 1.066 56 E HN 0.179 nan 8.360 nan 0.000 0.406 57 N N 3.122 121.785 118.700 -0.062 0.000 2.440 57 N HA -0.009 4.727 4.740 -0.007 0.000 0.265 57 N C -1.690 173.748 175.510 -0.120 0.000 1.239 57 N CA -1.217 51.786 53.050 -0.077 0.000 0.909 57 N CB 0.870 39.308 38.487 -0.083 0.000 1.066 57 N HN 0.367 nan 8.380 nan 0.000 0.474 58 P HA -0.159 nan 4.420 nan 0.000 0.216 58 P C 1.231 178.347 177.300 -0.308 0.000 1.150 58 P CA 1.168 64.169 63.100 -0.166 0.000 0.837 58 P CB 0.227 31.780 31.700 -0.245 0.000 0.786 59 Q N -0.248 119.267 119.800 -0.475 0.000 2.050 59 Q HA -0.196 4.140 4.340 -0.007 0.000 0.202 59 Q C 1.478 177.090 176.000 -0.646 0.000 0.980 59 Q CA 1.640 56.787 55.803 -1.094 0.000 0.840 59 Q CB -0.415 27.873 28.738 -0.749 0.000 0.898 59 Q HN 0.163 nan 8.270 nan 0.000 0.424 60 D N 0.134 120.320 120.400 -0.356 0.000 2.144 60 D HA -0.131 4.505 4.640 -0.007 0.000 0.199 60 D C 1.692 177.871 176.300 -0.202 0.000 0.984 60 D CA 1.257 55.114 54.000 -0.238 0.000 0.834 60 D CB -0.218 40.490 40.800 -0.154 0.000 0.955 60 D HN 0.397 nan 8.370 nan 0.000 0.465 61 A N 1.139 123.846 122.820 -0.188 0.000 1.933 61 A HA -0.058 4.258 4.320 -0.007 0.000 0.218 61 A C 2.335 179.849 177.584 -0.115 0.000 1.175 61 A CA 2.126 54.089 52.037 -0.124 0.000 0.628 61 A CB -0.653 18.290 19.000 -0.095 0.000 0.814 61 A HN 0.235 nan 8.150 nan 0.000 0.444 62 A N -0.537 122.179 122.820 -0.173 0.000 1.902 62 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 62 A C 2.235 179.757 177.584 -0.103 0.000 1.181 62 A CA 1.858 53.834 52.037 -0.101 0.000 0.623 62 A CB -0.929 17.992 19.000 -0.130 0.000 0.818 62 A HN 0.396 nan 8.150 nan 0.000 0.443 63 V N -0.024 119.789 119.914 -0.169 0.000 2.307 63 V HA -0.245 3.871 4.120 -0.007 0.000 0.245 63 V C 2.650 178.696 176.094 -0.080 0.000 1.045 63 V CA 2.271 64.499 62.300 -0.120 0.000 1.024 63 V CB -0.813 30.923 31.823 -0.145 0.000 0.651 63 V HN 0.673 nan 8.190 nan 0.000 0.449 64 R N -0.076 120.373 120.500 -0.084 0.000 2.073 64 R HA -0.174 4.162 4.340 -0.007 0.000 0.234 64 R C 2.377 178.650 176.300 -0.045 0.000 1.134 64 R CA 1.693 57.756 56.100 -0.061 0.000 0.952 64 R CB -0.216 30.047 30.300 -0.061 0.000 0.850 64 R HN 0.452 nan 8.270 nan 0.000 0.433 65 E N 0.388 120.565 120.200 -0.039 0.000 2.085 65 E HA -0.183 4.162 4.350 -0.007 0.000 0.194 65 E C 1.884 178.474 176.600 -0.016 0.000 0.994 65 E CA 1.338 57.725 56.400 -0.020 0.000 0.801 65 E CB -0.294 29.403 29.700 -0.005 0.000 0.743 65 E HN 0.481 nan 8.360 nan 0.000 0.453 66 A N 0.792 123.601 122.820 -0.019 0.000 1.908 66 A HA -0.229 4.087 4.320 -0.007 0.000 0.218 66 A C 2.599 180.164 177.584 -0.030 0.000 1.181 66 A CA 1.669 53.696 52.037 -0.018 0.000 0.627 66 A CB -1.135 17.855 19.000 -0.016 0.000 0.818 66 A HN 0.436 nan 8.150 nan 0.000 0.445 67 C N -0.415 118.865 119.300 -0.033 0.000 2.446 67 C HA -0.063 4.393 4.460 -0.007 0.000 0.277 67 C C 2.572 177.535 174.990 -0.045 0.000 1.275 67 C CA 1.406 60.402 59.018 -0.036 0.000 1.727 67 C CB -1.335 26.385 27.740 -0.035 0.000 2.010 67 C HN 0.702 nan 8.230 nan 0.000 0.486 68 E N 0.119 120.294 120.200 -0.042 0.000 2.085 68 E HA -0.208 4.138 4.350 -0.007 0.000 0.194 68 E C 2.131 178.696 176.600 -0.059 0.000 0.994 68 E CA 1.586 57.958 56.400 -0.046 0.000 0.801 68 E CB -0.140 29.539 29.700 -0.035 0.000 0.743 68 E HN 0.732 nan 8.360 nan 0.000 0.453 69 E N -0.647 119.523 120.200 -0.050 0.000 2.170 69 E HA -0.070 4.276 4.350 -0.007 0.000 0.191 69 E C 1.977 178.519 176.600 -0.097 0.000 0.981 69 E CA 1.462 57.826 56.400 -0.060 0.000 0.830 69 E CB 0.254 29.945 29.700 -0.016 0.000 0.775 69 E HN 0.270 nan 8.360 nan 0.000 0.470 70 T N -3.839 110.664 114.554 -0.086 0.000 2.971 70 T HA 0.302 4.648 4.350 -0.007 0.000 0.252 70 T C 1.542 176.190 174.700 -0.087 0.000 1.022 70 T CA 0.509 62.550 62.100 -0.098 0.000 0.980 70 T CB 0.952 69.763 68.868 -0.094 0.000 1.044 70 T HN 0.230 nan 8.240 nan 0.000 0.501 71 G N 1.496 110.251 108.800 -0.074 0.000 2.179 71 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.260 71 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.260 71 G C -0.112 174.773 174.900 -0.026 0.000 0.977 71 G CA 0.260 45.326 45.100 -0.056 0.000 0.641 71 G HN 0.643 nan 8.290 nan 0.000 0.533 72 L N 1.027 122.239 121.223 -0.018 0.000 2.295 72 L HA 0.590 4.926 4.340 -0.007 0.000 0.285 72 L C 0.549 177.420 176.870 0.001 0.000 1.035 72 L CA -1.213 53.632 54.840 0.008 0.000 0.806 72 L CB 1.133 43.211 42.059 0.032 0.000 1.214 72 L HN -0.043 nan 8.230 nan 0.000 0.426 73 R N 2.863 123.367 120.500 0.007 0.000 2.265 73 R HA 0.430 4.766 4.340 -0.007 0.000 0.314 73 R C -0.473 175.833 176.300 0.010 0.000 1.053 73 R CA -0.343 55.756 56.100 -0.001 0.000 0.931 73 R CB 1.270 31.569 30.300 -0.002 0.000 1.024 73 R HN 0.507 nan 8.270 nan 0.000 0.457 74 V N 0.585 120.499 119.914 -0.001 0.000 2.960 74 V HA 0.703 4.819 4.120 -0.007 0.000 0.315 74 V C -0.331 175.760 176.094 -0.005 0.000 1.087 74 V CA -1.338 60.969 62.300 0.011 0.000 0.982 74 V CB 2.513 34.346 31.823 0.017 0.000 1.039 74 V HN 0.615 nan 8.190 nan 0.000 0.437 75 R N 3.282 123.788 120.500 0.011 0.000 2.343 75 R HA 0.574 4.910 4.340 -0.007 0.000 0.320 75 R C -2.765 173.542 176.300 0.012 0.000 0.956 75 R CA -1.787 54.314 56.100 0.001 0.000 0.836 75 R CB 1.700 32.009 30.300 0.016 0.000 1.151 75 R HN 0.660 nan 8.270 nan 0.000 0.450 76 P HA -0.000 nan 4.420 nan 0.000 0.276 76 P C -0.043 177.309 177.300 0.087 0.000 1.243 76 P CA -0.045 63.056 63.100 0.002 0.000 0.768 76 P CB 1.453 33.036 31.700 -0.196 0.000 0.856 77 V N 3.384 123.394 119.914 0.160 0.000 2.788 77 V HA 0.169 4.285 4.120 -0.007 0.000 0.241 77 V C 1.011 177.225 176.094 0.200 0.000 1.083 77 V CA 1.283 63.673 62.300 0.150 0.000 1.103 77 V CB -0.468 31.432 31.823 0.128 0.000 0.800 77 V HN 0.615 nan 8.190 nan 0.000 0.476 78 K N -0.500 120.071 120.400 0.285 0.000 2.572 78 K HA 0.275 4.591 4.320 -0.007 0.000 0.263 78 K C -1.770 175.011 176.600 0.301 0.000 0.932 78 K CA -0.709 55.749 56.287 0.286 0.000 0.838 78 K CB 1.885 34.486 32.500 0.168 0.000 1.366 78 K HN -0.023 nan 8.250 nan 0.000 0.425 79 F N 5.213 125.191 119.950 0.047 0.000 2.495 79 F HA 0.210 4.735 4.527 -0.004 0.000 0.365 79 F C 0.278 175.933 175.800 -0.241 0.000 1.090 79 F CA 0.053 57.792 58.000 -0.435 0.000 1.235 79 F CB 0.530 39.306 39.000 -0.373 0.000 1.119 79 F HN 0.532 nan 8.300 nan 0.000 0.562 80 L N 4.362 125.004 121.223 -0.968 0.000 2.362 80 L HA 0.464 4.800 4.340 -0.007 0.000 0.204 80 L C 1.067 177.557 176.870 -0.633 0.000 1.060 80 L CA 0.470 54.989 54.840 -0.535 0.000 0.827 80 L CB -0.363 41.544 42.059 -0.253 0.000 1.027 80 L HN 0.836 nan 8.230 nan 0.000 0.474 81 G N -0.702 107.262 108.800 -1.393 0.000 2.316 81 G HA2 0.549 4.505 3.960 -0.007 0.000 0.296 81 G HA3 0.549 4.505 3.960 -0.007 0.000 0.296 81 G C -2.215 172.384 174.900 -0.502 0.000 1.399 81 G CA 0.019 44.719 45.100 -0.666 0.000 0.833 81 G HN 0.136 nan 8.290 nan 0.000 0.565 82 A N -0.625 122.216 122.820 0.034 0.000 2.515 82 A HA 0.986 5.302 4.320 -0.007 0.000 0.298 82 A C -1.072 176.603 177.584 0.151 0.000 1.059 82 A CA -0.541 51.484 52.037 -0.020 0.000 0.698 82 A CB 1.411 20.331 19.000 -0.133 0.000 1.289 82 A HN 2.178 nan 8.150 nan 0.000 0.404 83 Y N -0.402 119.871 120.300 -0.045 0.000 2.588 83 Y HA 0.819 5.367 4.550 -0.004 0.000 0.343 83 Y C -1.390 174.476 175.900 -0.057 0.000 1.065 83 Y CA -1.573 56.516 58.100 -0.018 0.000 1.038 83 Y CB 1.321 39.798 38.460 0.029 0.000 1.297 83 Y HN 0.632 nan 8.280 nan 0.000 0.467 84 L N 2.246 123.510 121.223 0.068 0.000 2.329 84 L HA 0.957 5.293 4.340 -0.007 0.000 0.279 84 L C -0.116 176.747 176.870 -0.013 0.000 1.014 84 L CA -0.184 54.635 54.840 -0.035 0.000 0.814 84 L CB 1.635 43.682 42.059 -0.020 0.000 1.257 84 L HN 1.024 nan 8.230 nan 0.000 0.424 85 G N 3.554 112.287 108.800 -0.112 0.000 2.569 85 G HA2 0.664 4.620 3.960 -0.007 0.000 0.300 85 G HA3 0.664 4.620 3.960 -0.007 0.000 0.300 85 G C -1.700 173.059 174.900 -0.235 0.000 1.269 85 G CA -0.780 44.221 45.100 -0.164 0.000 0.959 85 G HN 0.624 nan 8.290 nan 0.000 0.478 86 R N 0.652 121.000 120.500 -0.253 0.000 2.502 86 R HA 0.484 4.820 4.340 -0.007 0.000 0.300 86 R C -1.103 175.056 176.300 -0.234 0.000 0.984 86 R CA -0.629 55.353 56.100 -0.196 0.000 0.882 86 R CB 1.122 31.382 30.300 -0.066 0.000 1.180 86 R HN 0.337 nan 8.270 nan 0.000 0.444 87 F N 4.440 124.395 119.950 0.009 0.000 2.440 87 F HA 0.285 4.808 4.527 -0.006 0.000 0.323 87 F C -1.046 174.760 175.800 0.010 0.000 1.192 87 F CA -1.810 56.196 58.000 0.009 0.000 1.252 87 F CB 0.362 39.364 39.000 0.004 0.000 1.214 87 F HN 0.519 nan 8.300 nan 0.000 0.578 88 P HA -0.186 nan 4.420 nan 0.000 0.217 88 P C 0.682 178.041 177.300 0.098 0.000 1.148 88 P CA 1.606 64.777 63.100 0.120 0.000 0.828 88 P CB -0.052 31.709 31.700 0.103 0.000 0.783 89 D N -2.159 118.310 120.400 0.115 0.000 2.363 89 D HA 0.058 4.694 4.640 -0.007 0.000 0.226 89 D C 1.447 177.793 176.300 0.076 0.000 1.020 89 D CA 0.816 54.861 54.000 0.075 0.000 0.892 89 D CB -0.883 39.948 40.800 0.051 0.000 0.900 89 D HN 0.258 nan 8.370 nan 0.000 0.531 90 G N -0.744 108.113 108.800 0.095 0.000 2.213 90 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.236 90 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.236 90 G C 0.205 175.156 174.900 0.086 0.000 0.991 90 G CA 0.024 45.167 45.100 0.071 0.000 0.629 90 G HN 0.378 nan 8.290 nan 0.000 0.517 91 V N 2.320 122.321 119.914 0.145 0.000 2.585 91 V HA 0.365 4.481 4.120 -0.007 0.000 0.296 91 V C 1.148 177.347 176.094 0.174 0.000 1.035 91 V CA 0.254 62.657 62.300 0.172 0.000 1.084 91 V CB 1.253 33.211 31.823 0.225 0.000 0.953 91 V HN 0.350 nan 8.190 nan 0.000 0.483 92 L N 6.075 127.354 121.223 0.094 0.000 2.334 92 L HA 0.613 4.949 4.340 -0.007 0.000 0.277 92 L C -0.220 176.680 176.870 0.050 0.000 1.075 92 L CA -0.225 54.631 54.840 0.027 0.000 0.804 92 L CB 1.522 43.577 42.059 -0.005 0.000 1.174 92 L HN 0.566 nan 8.230 nan 0.000 0.438 93 I N 3.580 124.133 120.570 -0.027 0.000 2.499 93 I HA 0.346 4.512 4.170 -0.007 0.000 0.288 93 I C -1.482 174.578 176.117 -0.095 0.000 1.048 93 I CA -0.801 60.497 61.300 -0.005 0.000 1.062 93 I CB 2.009 40.034 38.000 0.043 0.000 1.238 93 I HN 0.408 nan 8.210 nan 0.000 0.426 94 L N 8.269 129.455 121.223 -0.063 0.000 2.280 94 L HA 0.541 4.877 4.340 -0.007 0.000 0.287 94 L C -0.627 176.127 176.870 -0.193 0.000 1.023 94 L CA -0.055 54.686 54.840 -0.165 0.000 0.819 94 L CB 0.853 42.842 42.059 -0.117 0.000 1.212 94 L HN 0.544 nan 8.230 nan 0.000 0.420 95 R N 4.730 124.975 120.500 -0.425 0.000 2.312 95 R HA 0.440 4.776 4.340 -0.007 0.000 0.311 95 R C -0.836 175.242 176.300 -0.371 0.000 1.004 95 R CA -0.514 55.356 56.100 -0.384 0.000 0.902 95 R CB 0.840 30.698 30.300 -0.737 0.000 1.073 95 R HN 0.649 nan 8.270 nan 0.000 0.457 96 H N 1.492 120.488 119.070 -0.123 0.000 2.492 96 H HA 0.414 4.966 4.556 -0.007 0.000 0.345 96 H C -0.662 174.534 175.328 -0.220 0.000 1.136 96 H CA -0.973 55.005 56.048 -0.117 0.000 1.202 96 H CB 2.212 32.053 29.762 0.132 0.000 1.524 96 H HN 0.168 nan 8.280 nan 0.000 0.506 97 V N 3.283 122.885 119.914 -0.521 0.000 2.638 97 V HA 0.184 4.300 4.120 -0.007 0.000 0.306 97 V C -0.712 174.969 176.094 -0.687 0.000 1.052 97 V CA -0.852 61.115 62.300 -0.556 0.000 0.885 97 V CB 2.383 33.553 31.823 -1.087 0.000 0.999 97 V HN 0.711 nan 8.190 nan 0.000 0.424 98 W N 3.945 125.129 121.300 -0.194 0.000 2.689 98 W HA 0.585 5.241 4.660 -0.007 0.000 0.340 98 W C -0.563 175.917 176.519 -0.065 0.000 1.060 98 W CA -0.908 56.385 57.345 -0.086 0.000 1.218 98 W CB 2.260 31.736 29.460 0.027 0.000 1.410 98 W HN 0.454 nan 8.180 nan 0.000 0.528 99 L N 2.970 124.303 121.223 0.184 0.000 2.331 99 L HA 0.625 4.961 4.340 -0.007 0.000 0.278 99 L C -0.277 176.706 176.870 0.188 0.000 1.106 99 L CA 0.340 55.269 54.840 0.148 0.000 0.824 99 L CB 0.414 42.552 42.059 0.131 0.000 1.142 99 L HN 0.363 nan 8.230 nan 0.000 0.443 100 A N 4.462 127.369 122.820 0.144 0.000 2.527 100 A HA 0.843 5.159 4.320 -0.007 0.000 0.293 100 A C -1.140 176.511 177.584 0.112 0.000 1.117 100 A CA -0.677 51.433 52.037 0.121 0.000 0.723 100 A CB 1.233 20.291 19.000 0.096 0.000 1.313 100 A HN 0.746 nan 8.150 nan 0.000 0.411 101 E N 1.110 121.367 120.200 0.096 0.000 2.293 101 E HA 0.494 4.840 4.350 -0.007 0.000 0.270 101 E C -2.811 173.840 176.600 0.085 0.000 0.879 101 E CA -1.942 54.518 56.400 0.099 0.000 0.756 101 E CB 2.923 32.677 29.700 0.089 0.000 1.208 101 E HN 0.503 nan 8.360 nan 0.000 0.428 102 P HA 0.085 nan 4.420 nan 0.000 0.278 102 P C -0.720 176.615 177.300 0.059 0.000 1.238 102 P CA -0.266 62.888 63.100 0.089 0.000 0.794 102 P CB 0.966 32.749 31.700 0.138 0.000 0.955 103 E N 2.934 123.160 120.200 0.044 0.000 2.390 103 E HA 0.157 4.503 4.350 -0.007 0.000 0.261 103 E C -1.698 174.920 176.600 0.030 0.000 1.076 103 E CA -1.539 54.879 56.400 0.030 0.000 0.905 103 E CB -0.216 29.495 29.700 0.019 0.000 0.984 103 E HN 0.441 nan 8.360 nan 0.000 0.427 104 P HA -0.029 nan 4.420 nan 0.000 0.270 104 P C 0.246 177.556 177.300 0.017 0.000 1.223 104 P CA 0.100 63.210 63.100 0.018 0.000 0.785 104 P CB 0.420 32.128 31.700 0.013 0.000 0.923 105 G N 0.692 109.501 108.800 0.014 0.000 2.314 105 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.292 105 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.292 105 G C -0.188 174.724 174.900 0.020 0.000 1.059 105 G CA -0.034 45.074 45.100 0.014 0.000 0.982 105 G HN 0.676 nan 8.290 nan 0.000 0.505 106 Q N -0.710 119.108 119.800 0.029 0.000 2.387 106 Q HA 0.671 5.007 4.340 -0.007 0.000 0.273 106 Q C -0.423 175.607 176.000 0.050 0.000 1.089 106 Q CA -0.659 55.167 55.803 0.038 0.000 0.824 106 Q CB 1.995 30.761 28.738 0.046 0.000 1.367 106 Q HN 0.232 nan 8.270 nan 0.000 0.443 107 T N 1.585 116.168 114.554 0.048 0.000 2.797 107 T HA 0.305 4.651 4.350 -0.007 0.000 0.279 107 T C -0.716 174.022 174.700 0.064 0.000 0.991 107 T CA -0.653 61.482 62.100 0.058 0.000 0.979 107 T CB 0.769 69.663 68.868 0.043 0.000 0.943 107 T HN 0.311 nan 8.240 nan 0.000 0.444 108 L N 3.503 124.782 121.223 0.094 0.000 2.477 108 L HA 0.503 4.839 4.340 -0.007 0.000 0.272 108 L C 0.074 176.965 176.870 0.035 0.000 1.157 108 L CA 0.304 55.189 54.840 0.076 0.000 0.889 108 L CB -0.265 41.867 42.059 0.123 0.000 1.158 108 L HN 0.819 nan 8.230 nan 0.000 0.473 109 A N 6.777 129.584 122.820 -0.021 0.000 3.127 109 A HA 0.615 4.931 4.320 -0.007 0.000 0.319 109 A C -2.552 174.912 177.584 -0.199 0.000 1.104 109 A CA -1.086 50.908 52.037 -0.071 0.000 0.802 109 A CB -0.196 18.774 19.000 -0.050 0.000 1.193 109 A HN 0.610 nan 8.150 nan 0.000 0.479 110 P HA 0.264 nan 4.420 nan 0.000 0.268 110 P C 0.095 176.914 177.300 -0.801 0.000 1.208 110 P CA 0.215 63.042 63.100 -0.455 0.000 0.777 110 P CB 0.806 32.293 31.700 -0.355 0.000 0.875 111 A N 3.359 125.872 122.820 -0.512 0.000 2.478 111 A HA 0.404 4.720 4.320 -0.007 0.000 0.327 111 A C -0.588 176.798 177.584 -0.331 0.000 1.431 111 A CA -0.461 51.330 52.037 -0.409 0.000 1.014 111 A CB -0.992 17.895 19.000 -0.188 0.000 1.143 111 A HN 0.323 nan 8.150 nan 0.000 0.532 112 F N 2.540 122.481 119.950 -0.015 0.000 2.502 112 F HA 0.398 4.920 4.527 -0.008 0.000 0.371 112 F C 1.399 177.188 175.800 -0.019 0.000 1.083 112 F CA 0.395 58.382 58.000 -0.022 0.000 1.174 112 F CB 0.345 39.334 39.000 -0.019 0.000 1.096 112 F HN 0.609 nan 8.300 nan 0.000 0.545 113 T N -1.843 112.794 114.554 0.139 0.000 2.693 113 T HA 0.347 4.693 4.350 -0.007 0.000 0.278 113 T C 0.335 175.067 174.700 0.054 0.000 0.994 113 T CA -0.761 61.382 62.100 0.072 0.000 1.033 113 T CB 1.126 70.014 68.868 0.034 0.000 1.342 113 T HN 0.251 nan 8.240 nan 0.000 0.538 114 D N 0.169 120.586 120.400 0.029 0.000 2.371 114 D HA 0.069 4.705 4.640 -0.007 0.000 0.221 114 D C 1.422 177.729 176.300 0.012 0.000 0.986 114 D CA 0.562 54.572 54.000 0.016 0.000 0.899 114 D CB 0.200 41.005 40.800 0.007 0.000 0.902 114 D HN 0.457 nan 8.370 nan 0.000 0.530 115 E N -0.497 119.715 120.200 0.020 0.000 2.434 115 E HA 0.223 4.569 4.350 -0.007 0.000 0.207 115 E C 0.377 176.996 176.600 0.031 0.000 0.929 115 E CA 0.093 56.507 56.400 0.023 0.000 1.001 115 E CB 1.494 31.209 29.700 0.025 0.000 1.016 115 E HN 0.283 nan 8.360 nan 0.000 0.502 116 I N 0.888 121.478 120.570 0.035 0.000 2.418 116 I HA 0.276 4.442 4.170 -0.007 0.000 0.287 116 I C 0.801 176.959 176.117 0.068 0.000 1.008 116 I CA -0.459 60.857 61.300 0.026 0.000 1.104 116 I CB 1.978 39.993 38.000 0.026 0.000 1.264 116 I HN -0.132 nan 8.210 nan 0.000 0.438 117 A N 5.559 128.375 122.820 -0.007 0.000 1.943 117 A HA 0.149 4.465 4.320 -0.007 0.000 0.213 117 A C 0.603 178.270 177.584 0.140 0.000 1.181 117 A CA 0.978 53.016 52.037 0.003 0.000 0.653 117 A CB 0.136 19.062 19.000 -0.124 0.000 0.833 117 A HN 0.847 nan 8.150 nan 0.000 0.451 118 E N -3.393 116.863 120.200 0.093 0.000 2.368 118 E HA 0.593 4.939 4.350 -0.007 0.000 0.267 118 E C -1.127 175.511 176.600 0.063 0.000 1.216 118 E CA -0.605 55.939 56.400 0.239 0.000 0.891 118 E CB 0.381 30.223 29.700 0.238 0.000 1.524 118 E HN 0.769 nan 8.360 nan 0.000 0.445 119 A N 0.308 123.207 122.820 0.132 0.000 2.549 119 A HA 0.851 5.167 4.320 -0.007 0.000 0.297 119 A C -0.975 176.690 177.584 0.135 0.000 1.061 119 A CA 0.081 52.183 52.037 0.108 0.000 0.690 119 A CB 1.883 20.870 19.000 -0.022 0.000 1.287 119 A HN 1.284 nan 8.150 nan 0.000 0.402 120 S N -0.177 115.587 115.700 0.105 0.000 2.615 120 S HA 0.732 5.198 4.470 -0.007 0.000 0.268 120 S C -1.205 173.307 174.600 -0.146 0.000 1.146 120 S CA -0.722 57.488 58.200 0.016 0.000 0.818 120 S CB 0.339 63.623 63.200 0.140 0.000 1.111 120 S HN 0.756 nan 8.310 nan 0.000 0.465 121 F N 0.965 120.915 119.950 0.000 0.000 2.396 121 F HA 0.639 5.160 4.527 -0.010 0.000 0.343 121 F C 0.167 175.920 175.800 -0.078 0.000 1.104 121 F CA -0.229 57.745 58.000 -0.044 0.000 1.161 121 F CB 1.517 40.497 39.000 -0.033 0.000 1.146 121 F HN 0.459 nan 8.300 nan 0.000 0.522 122 V N 2.793 122.751 119.914 0.073 0.000 2.656 122 V HA 0.374 4.489 4.120 -0.007 0.000 0.307 122 V C -0.279 175.859 176.094 0.074 0.000 1.051 122 V CA -1.088 61.213 62.300 0.003 0.000 0.893 122 V CB 1.899 33.657 31.823 -0.109 0.000 0.999 122 V HN 0.839 nan 8.190 nan 0.000 0.426 123 S N 4.630 120.372 115.700 0.069 0.000 2.600 123 S HA 0.291 4.757 4.470 -0.007 0.000 0.265 123 S C 1.083 175.783 174.600 0.165 0.000 1.325 123 S CA -0.282 57.967 58.200 0.082 0.000 1.002 123 S CB 0.798 64.022 63.200 0.040 0.000 0.921 123 S HN 0.647 nan 8.310 nan 0.000 0.554 124 R N 0.790 121.370 120.500 0.134 0.000 2.083 124 R HA -0.129 4.207 4.340 -0.007 0.000 0.237 124 R C 2.226 178.613 176.300 0.145 0.000 1.137 124 R CA 2.102 58.276 56.100 0.124 0.000 0.951 124 R CB -0.503 29.766 30.300 -0.052 0.000 0.851 124 R HN 0.736 nan 8.270 nan 0.000 0.434 125 E N 0.386 120.635 120.200 0.082 0.000 2.077 125 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 125 E C 1.583 178.230 176.600 0.079 0.000 0.989 125 E CA 1.312 57.752 56.400 0.066 0.000 0.800 125 E CB -0.117 29.604 29.700 0.034 0.000 0.746 125 E HN 0.263 nan 8.360 nan 0.000 0.452 126 D N -0.511 119.934 120.400 0.075 0.000 2.224 126 D HA -0.107 4.529 4.640 -0.007 0.000 0.205 126 D C 1.645 177.972 176.300 0.045 0.000 0.965 126 D CA 0.446 54.466 54.000 0.034 0.000 0.852 126 D CB -0.186 40.612 40.800 -0.004 0.000 0.947 126 D HN 0.134 nan 8.370 nan 0.000 0.494 127 F N 1.996 121.958 119.950 0.020 0.000 2.134 127 F HA -0.147 4.368 4.527 -0.021 0.000 0.299 127 F C 2.229 178.089 175.800 0.100 0.000 1.097 127 F CA 1.459 59.498 58.000 0.064 0.000 1.264 127 F CB -0.090 39.044 39.000 0.223 0.000 1.001 127 F HN -0.077 nan 8.300 nan 0.000 0.479 128 A N 0.068 123.016 122.820 0.213 0.000 1.940 128 A HA -0.214 4.101 4.320 -0.007 0.000 0.219 128 A C 2.167 179.775 177.584 0.040 0.000 1.176 128 A CA 1.706 53.823 52.037 0.133 0.000 0.631 128 A CB -0.716 18.358 19.000 0.123 0.000 0.814 128 A HN 0.523 nan 8.150 nan 0.000 0.446 129 Q N -0.360 119.442 119.800 0.004 0.000 2.079 129 Q HA -0.069 4.267 4.340 -0.007 0.000 0.200 129 Q C 2.237 178.196 176.000 -0.067 0.000 0.974 129 Q CA 1.199 56.990 55.803 -0.020 0.000 0.840 129 Q CB -0.437 28.289 28.738 -0.020 0.000 0.898 129 Q HN 0.726 nan 8.270 nan 0.000 0.430 130 L N -0.470 120.668 121.223 -0.142 0.000 2.042 130 L HA -0.229 4.106 4.340 -0.007 0.000 0.210 130 L C 2.450 179.211 176.870 -0.182 0.000 1.076 130 L CA 1.436 56.163 54.840 -0.189 0.000 0.749 130 L CB -0.619 41.245 42.059 -0.325 0.000 0.893 130 L HN 0.189 nan 8.230 nan 0.000 0.432 131 Y N 0.646 120.715 120.300 -0.385 0.000 2.145 131 Y HA -0.274 4.273 4.550 -0.006 0.000 0.286 131 Y C 2.520 178.351 175.900 -0.115 0.000 1.145 131 Y CA 1.400 59.335 58.100 -0.275 0.000 1.148 131 Y CB -0.328 37.958 38.460 -0.290 0.000 0.981 131 Y HN 0.104 nan 8.280 nan 0.000 0.507 132 A N 0.188 122.990 122.820 -0.030 0.000 1.972 132 A HA -0.086 4.230 4.320 -0.007 0.000 0.219 132 A C 2.214 179.731 177.584 -0.113 0.000 1.169 132 A CA 1.649 53.649 52.037 -0.062 0.000 0.635 132 A CB -1.325 17.683 19.000 0.014 0.000 0.810 132 A HN 0.564 nan 8.150 nan 0.000 0.446 133 A N -1.617 121.143 122.820 -0.100 0.000 2.238 133 A HA 0.412 4.728 4.320 -0.007 0.000 0.208 133 A C 1.704 179.235 177.584 -0.088 0.000 1.177 133 A CA 1.105 53.097 52.037 -0.075 0.000 0.804 133 A CB -1.029 17.945 19.000 -0.044 0.000 0.823 133 A HN 1.897 nan 8.150 nan 0.000 0.482 134 G N -0.884 107.821 108.800 -0.160 0.000 2.198 134 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.257 134 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.257 134 G C 0.454 175.320 174.900 -0.056 0.000 1.042 134 G CA 0.501 45.515 45.100 -0.144 0.000 0.791 134 G HN 0.434 nan 8.290 nan 0.000 0.502 135 Q N -0.795 118.985 119.800 -0.033 0.000 2.282 135 Q HA 0.268 4.604 4.340 -0.007 0.000 0.206 135 Q C 1.090 177.183 176.000 0.156 0.000 0.878 135 Q CA 0.231 56.085 55.803 0.085 0.000 0.944 135 Q CB 0.726 29.542 28.738 0.129 0.000 1.100 135 Q HN 0.609 nan 8.270 nan 0.000 0.509 136 I N 1.663 122.281 120.570 0.080 0.000 2.297 136 I HA 0.159 4.325 4.170 -0.007 0.000 0.291 136 I C 1.503 177.730 176.117 0.183 0.000 1.033 136 I CA -0.228 61.178 61.300 0.176 0.000 1.253 136 I CB 1.445 39.564 38.000 0.198 0.000 1.396 136 I HN -0.024 nan 8.210 nan 0.000 0.476 137 R N 6.613 127.241 120.500 0.213 0.000 2.112 137 R HA -0.048 4.288 4.340 -0.007 0.000 0.242 137 R C 0.372 176.763 176.300 0.153 0.000 1.137 137 R CA 1.960 58.163 56.100 0.172 0.000 0.944 137 R CB 0.028 30.446 30.300 0.196 0.000 0.857 137 R HN 0.572 nan 8.270 nan 0.000 0.435 138 M N 0.884 120.586 119.600 0.169 0.000 2.167 138 M HA 0.175 4.651 4.480 -0.007 0.000 0.333 138 M C -0.087 176.271 176.300 0.098 0.000 1.030 138 M CA -0.741 54.600 55.300 0.068 0.000 0.963 138 M CB 1.631 34.273 32.600 0.071 0.000 1.589 138 M HN 0.189 nan 8.290 nan 0.000 0.431 139 Y N 0.947 121.353 120.300 0.178 0.000 2.403 139 Y HA -0.150 4.395 4.550 -0.009 0.000 0.291 139 Y C 1.533 177.524 175.900 0.151 0.000 1.143 139 Y CA 1.054 59.320 58.100 0.275 0.000 1.257 139 Y CB -0.753 37.853 38.460 0.244 0.000 0.984 139 Y HN 0.565 nan 8.280 nan 0.000 0.550 140 Q N 0.690 120.258 119.800 -0.387 0.000 2.297 140 Q HA -0.115 4.221 4.340 -0.007 0.000 0.208 140 Q C 2.089 178.131 176.000 0.070 0.000 0.981 140 Q CA 2.150 57.761 55.803 -0.320 0.000 0.876 140 Q CB -0.574 27.747 28.738 -0.695 0.000 0.921 140 Q HN 0.580 nan 8.270 nan 0.000 0.446 141 T N 0.318 115.003 114.554 0.218 0.000 2.720 141 T HA -0.206 4.140 4.350 -0.007 0.000 0.268 141 T C 1.620 176.505 174.700 0.308 0.000 1.037 141 T CA 1.544 63.841 62.100 0.329 0.000 1.144 141 T CB -0.134 68.975 68.868 0.401 0.000 0.864 141 T HN 0.315 nan 8.240 nan 0.000 0.444 142 K N 0.709 121.312 120.400 0.339 0.000 2.057 142 K HA 0.012 4.328 4.320 -0.007 0.000 0.206 142 K C 2.224 178.828 176.600 0.007 0.000 1.050 142 K CA 0.938 57.348 56.287 0.205 0.000 0.935 142 K CB -0.260 32.186 32.500 -0.091 0.000 0.715 142 K HN 0.285 nan 8.250 nan 0.000 0.439 143 L N -0.036 121.150 121.223 -0.062 0.000 2.017 143 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 143 L C 2.272 178.998 176.870 -0.239 0.000 1.073 143 L CA 1.239 55.946 54.840 -0.221 0.000 0.745 143 L CB -0.456 41.370 42.059 -0.387 0.000 0.894 143 L HN 0.137 nan 8.230 nan 0.000 0.432 144 F N -1.623 118.316 119.950 -0.018 0.000 2.259 144 F HA -0.197 4.326 4.527 -0.006 0.000 0.298 144 F C 2.438 178.257 175.800 0.033 0.000 1.088 144 F CA 0.807 58.795 58.000 -0.019 0.000 1.358 144 F CB -0.706 38.278 39.000 -0.026 0.000 1.040 144 F HN 0.025 nan 8.300 nan 0.000 0.505 145 Y N 1.001 121.299 120.300 -0.004 0.000 2.200 145 Y HA -0.118 4.438 4.550 0.011 0.000 0.290 145 Y C 2.327 178.153 175.900 -0.123 0.000 1.137 145 Y CA 0.844 58.853 58.100 -0.152 0.000 1.163 145 Y CB -1.011 37.166 38.460 -0.470 0.000 0.988 145 Y HN -0.011 nan 8.280 nan 0.000 0.518 146 A N 0.177 122.950 122.820 -0.080 0.000 1.902 146 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 146 A C 2.041 179.592 177.584 -0.056 0.000 1.181 146 A CA 1.907 53.851 52.037 -0.154 0.000 0.623 146 A CB -0.766 18.145 19.000 -0.147 0.000 0.818 146 A HN 0.491 nan 8.150 nan 0.000 0.443 147 D N 0.173 120.571 120.400 -0.003 0.000 2.097 147 D HA -0.086 4.549 4.640 -0.007 0.000 0.195 147 D C 2.283 178.626 176.300 0.072 0.000 0.989 147 D CA 1.597 55.615 54.000 0.030 0.000 0.827 147 D CB -0.504 40.337 40.800 0.068 0.000 0.966 147 D HN 0.425 nan 8.370 nan 0.000 0.456 148 A N 0.942 123.837 122.820 0.125 0.000 1.902 148 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 148 A C 2.460 180.148 177.584 0.173 0.000 1.181 148 A CA 0.983 53.115 52.037 0.159 0.000 0.623 148 A CB -0.847 18.277 19.000 0.208 0.000 0.818 148 A HN 0.192 nan 8.150 nan 0.000 0.443 149 L N -1.128 120.176 121.223 0.135 0.000 2.042 149 L HA -0.217 4.119 4.340 -0.007 0.000 0.210 149 L C 2.911 179.854 176.870 0.122 0.000 1.076 149 L CA 1.587 56.522 54.840 0.159 0.000 0.749 149 L CB -0.493 41.543 42.059 -0.038 0.000 0.893 149 L HN 0.362 nan 8.230 nan 0.000 0.432 150 R N -0.340 120.188 120.500 0.047 0.000 2.073 150 R HA -0.147 4.189 4.340 -0.007 0.000 0.234 150 R C 2.261 178.574 176.300 0.022 0.000 1.134 150 R CA 1.166 57.278 56.100 0.020 0.000 0.952 150 R CB -0.276 30.024 30.300 0.001 0.000 0.850 150 R HN 0.361 nan 8.270 nan 0.000 0.433 151 E N 0.686 120.912 120.200 0.044 0.000 2.085 151 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 151 E C 1.626 178.236 176.600 0.018 0.000 0.994 151 E CA 1.106 57.530 56.400 0.040 0.000 0.801 151 E CB 0.050 29.790 29.700 0.066 0.000 0.743 151 E HN 0.155 nan 8.360 nan 0.000 0.453 152 K N -0.590 119.832 120.400 0.037 0.000 2.444 152 K HA 0.068 4.384 4.320 -0.007 0.000 0.193 152 K C 1.052 177.475 176.600 -0.295 0.000 1.024 152 K CA 0.641 56.885 56.287 -0.071 0.000 1.077 152 K CB 0.463 33.019 32.500 0.094 0.000 0.833 152 K HN 0.268 nan 8.250 nan 0.000 0.517 153 G N 1.625 110.327 108.800 -0.163 0.000 2.147 153 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.244 153 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.244 153 G C -0.091 174.676 174.900 -0.220 0.000 1.005 153 G CA -0.138 44.849 45.100 -0.188 0.000 0.713 153 G HN 0.157 nan 8.290 nan 0.000 0.515 154 F N 0.418 120.357 119.950 -0.018 0.000 2.370 154 F HA 0.580 5.099 4.527 -0.014 0.000 0.319 154 F C -1.290 174.481 175.800 -0.049 0.000 1.129 154 F CA -2.338 55.645 58.000 -0.027 0.000 1.109 154 F CB 0.470 39.456 39.000 -0.023 0.000 1.262 154 F HN -0.138 nan 8.300 nan 0.000 0.534 155 P HA 0.235 nan 4.420 nan 0.000 0.271 155 P C -1.066 176.230 177.300 -0.005 0.000 1.218 155 P CA -0.276 62.859 63.100 0.059 0.000 0.780 155 P CB 0.517 32.246 31.700 0.048 0.000 0.901 156 A N 2.946 125.743 122.820 -0.039 0.000 2.346 156 A HA 0.260 4.576 4.320 -0.007 0.000 0.252 156 A C 0.163 177.674 177.584 -0.121 0.000 1.089 156 A CA -0.432 51.549 52.037 -0.092 0.000 0.797 156 A CB -0.391 18.566 19.000 -0.072 0.000 1.047 156 A HN 0.542 nan 8.150 nan 0.000 0.494 157 L N 0.859 121.974 121.223 -0.179 0.000 2.506 157 L HA 0.108 4.444 4.340 -0.007 0.000 0.281 157 L C -1.790 175.040 176.870 -0.066 0.000 1.228 157 L CA -1.222 53.529 54.840 -0.150 0.000 0.850 157 L CB -0.042 41.920 42.059 -0.161 0.000 1.110 157 L HN 0.465 nan 8.230 nan 0.000 0.496 158 P HA -0.034 nan 4.420 nan 0.000 0.235 158 P C -0.430 176.867 177.300 -0.005 0.000 1.080 158 P CA 0.750 63.846 63.100 -0.007 0.000 1.096 158 P CB 0.145 31.854 31.700 0.015 0.000 1.085 159 V N 0.000 119.906 119.914 -0.014 0.000 2.409 159 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 159 V CA 0.000 62.292 62.300 -0.012 0.000 1.235 159 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556