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 3fmv_1_G DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NXNRSXEAHN FLAKKGFNVR SYGTGERVKL PGXAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHX LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVXHXE SXESVDNRPV HVLNVDVVDN AEDALXGAFV DATA SEQUENCE ITDXINXXAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.628 176.600 0.047 0.000 0.988 6 K CA 0.000 56.287 56.287 0.000 0.000 0.838 6 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 7 L N -0.763 120.511 121.223 0.084 0.000 2.549 7 L HA 0.773 5.113 4.340 0.001 0.000 0.259 7 L C -0.622 176.335 176.870 0.146 0.000 0.934 7 L CA -1.082 53.825 54.840 0.113 0.000 0.865 7 L CB 1.880 44.005 42.059 0.110 0.000 1.352 7 L HN 0.215 nan 8.230 nan 0.000 0.410 8 A N 2.969 125.905 122.820 0.192 0.000 2.496 8 A HA 0.544 4.864 4.320 0.001 0.000 0.278 8 A C -0.013 177.718 177.584 0.245 0.000 1.137 8 A CA 0.060 52.278 52.037 0.300 0.000 0.805 8 A CB -0.414 18.868 19.000 0.471 0.000 1.077 8 A HN 0.548 nan 8.150 nan 0.000 0.513 9 V N 1.800 121.732 119.914 0.030 0.000 2.667 9 V HA 0.807 4.927 4.120 0.001 0.000 0.308 9 V C 0.430 176.257 176.094 -0.446 0.000 1.048 9 V CA -0.084 62.145 62.300 -0.119 0.000 0.928 9 V CB 1.654 33.426 31.823 -0.085 0.000 1.004 9 V HN 1.172 nan 8.190 nan 0.000 0.444 10 A N 3.303 125.835 122.820 -0.481 0.000 2.422 10 A HA 0.878 5.199 4.320 0.001 0.000 0.302 10 A C -1.182 176.201 177.584 -0.334 0.000 1.041 10 A CA -0.525 51.139 52.037 -0.621 0.000 0.708 10 A CB 1.902 20.304 19.000 -0.996 0.000 1.257 10 A HN 0.650 nan 8.150 nan 0.000 0.414 11 V N 1.468 121.214 119.914 -0.280 0.000 2.581 11 V HA 0.722 4.843 4.120 0.001 0.000 0.303 11 V C -0.512 175.513 176.094 -0.116 0.000 1.041 11 V CA -0.560 61.637 62.300 -0.172 0.000 0.907 11 V CB 1.646 33.388 31.823 -0.137 0.000 0.994 11 V HN 0.733 nan 8.190 nan 0.000 0.442 12 V N 3.256 123.120 119.914 -0.083 0.000 2.612 12 V HA 0.513 4.634 4.120 0.001 0.000 0.301 12 V C -0.022 176.081 176.094 0.016 0.000 1.059 12 V CA -0.490 61.789 62.300 -0.036 0.000 0.886 12 V CB 1.526 33.263 31.823 -0.143 0.000 1.007 12 V HN 1.216 nan 8.190 nan 0.000 0.426 13 C N 2.051 121.392 119.300 0.068 0.000 3.363 13 C HA 0.788 5.248 4.460 0.001 0.000 0.364 13 C C 2.094 177.163 174.990 0.131 0.000 2.827 13 C CA 0.416 59.485 59.018 0.085 0.000 1.656 13 C CB 1.178 28.965 27.740 0.077 0.000 3.126 13 C HN 0.798 nan 8.230 nan 0.000 0.506 14 S N 0.731 116.514 115.700 0.138 0.000 2.396 14 S HA -0.058 4.413 4.470 0.001 0.000 0.204 14 S C 1.563 176.325 174.600 0.270 0.000 1.060 14 S CA 1.964 60.268 58.200 0.174 0.000 1.098 14 S CB -0.869 62.418 63.200 0.146 0.000 1.022 14 S HN 0.837 nan 8.310 nan 0.000 0.413 15 S N 2.015 117.858 115.700 0.239 0.000 2.634 15 S HA 0.251 4.722 4.470 0.001 0.000 0.221 15 S C 0.444 175.160 174.600 0.193 0.000 0.952 15 S CA -0.178 58.170 58.200 0.247 0.000 0.930 15 S CB -1.140 62.130 63.200 0.117 0.000 0.780 15 S HN 0.660 nan 8.310 nan 0.000 0.498 19 R N 1.381 121.899 120.500 0.030 0.000 2.097 19 R HA -0.009 4.332 4.340 0.001 0.000 0.236 19 R C 1.251 177.564 176.300 0.021 0.000 1.135 19 R CA 1.611 57.725 56.100 0.023 0.000 0.934 19 R CB -0.654 29.663 30.300 0.028 0.000 0.846 19 R HN 0.148 nan 8.270 nan 0.000 0.431 23 A N 0.838 123.688 122.820 0.050 0.000 1.897 23 A HA -0.121 4.200 4.320 0.001 0.000 0.215 23 A C 2.059 179.696 177.584 0.089 0.000 1.181 23 A CA 1.719 53.774 52.037 0.030 0.000 0.620 23 A CB -0.937 18.039 19.000 -0.039 0.000 0.821 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 H N 0.938 119.984 119.070 -0.039 0.000 2.319 24 H HA -0.196 4.361 4.556 0.001 0.000 0.297 24 H C 1.874 177.183 175.328 -0.032 0.000 1.097 24 H CA 1.997 58.011 56.048 -0.056 0.000 1.285 24 H CB -0.660 29.056 29.762 -0.076 0.000 1.368 24 H HN 0.701 nan 8.280 nan 0.000 0.495 25 N N -1.145 117.663 118.700 0.181 0.000 2.043 25 N HA -0.182 4.559 4.740 0.001 0.000 0.193 25 N C 1.947 177.468 175.510 0.018 0.000 1.037 25 N CA 1.220 54.298 53.050 0.048 0.000 0.851 25 N CB -0.190 38.268 38.487 -0.048 0.000 1.027 25 N HN 0.146 nan 8.380 nan 0.000 0.422 26 F N 1.464 121.375 119.950 -0.065 0.000 2.043 26 F HA -0.174 4.354 4.527 0.001 0.000 0.297 26 F C 2.298 178.081 175.800 -0.029 0.000 1.121 26 F CA 1.318 59.262 58.000 -0.094 0.000 1.199 26 F CB -0.585 38.300 39.000 -0.190 0.000 0.968 26 F HN 0.062 nan 8.300 nan 0.000 0.478 27 L N -0.573 120.745 121.223 0.160 0.000 2.051 27 L HA -0.330 4.011 4.340 0.001 0.000 0.214 27 L C 2.693 179.675 176.870 0.186 0.000 1.076 27 L CA 1.342 56.233 54.840 0.087 0.000 0.758 27 L CB -1.326 40.682 42.059 -0.084 0.000 0.890 27 L HN 0.212 nan 8.230 nan 0.000 0.433 28 A N 0.163 123.059 122.820 0.127 0.000 1.883 28 A HA -0.229 4.092 4.320 0.001 0.000 0.217 28 A C 2.205 179.829 177.584 0.067 0.000 1.186 28 A CA 1.770 53.874 52.037 0.112 0.000 0.624 28 A CB -0.429 18.656 19.000 0.141 0.000 0.822 28 A HN 0.348 nan 8.150 nan 0.000 0.444 29 K N -1.144 119.257 120.400 0.002 0.000 2.589 29 K HA -0.000 4.321 4.320 0.001 0.000 0.192 29 K C 1.060 177.663 176.600 0.005 0.000 1.029 29 K CA 0.687 56.944 56.287 -0.050 0.000 1.031 29 K CB 0.089 32.480 32.500 -0.182 0.000 0.821 29 K HN 0.146 nan 8.250 nan 0.000 0.502 30 K N -1.164 119.303 120.400 0.111 0.000 2.367 30 K HA 0.110 4.431 4.320 0.001 0.000 0.195 30 K C 0.914 177.549 176.600 0.059 0.000 1.060 30 K CA 0.582 56.974 56.287 0.175 0.000 1.022 30 K CB 1.263 34.023 32.500 0.435 0.000 0.894 30 K HN 0.196 nan 8.250 nan 0.000 0.540 31 G N -0.283 108.548 108.800 0.051 0.000 2.278 31 G HA2 -0.222 3.739 3.960 0.001 0.000 0.210 31 G HA3 -0.222 3.739 3.960 0.001 0.000 0.210 31 G C 0.108 174.954 174.900 -0.091 0.000 1.000 31 G CA -0.383 44.674 45.100 -0.071 0.000 0.635 31 G HN 0.124 nan 8.290 nan 0.000 0.495 32 F N 1.880 121.826 119.950 -0.007 0.000 2.589 32 F HA 0.220 4.748 4.527 0.001 0.000 0.352 32 F C 1.212 176.997 175.800 -0.026 0.000 1.168 32 F CA 0.618 58.607 58.000 -0.018 0.000 1.353 32 F CB 0.428 39.410 39.000 -0.030 0.000 1.116 32 F HN 0.154 nan 8.300 nan 0.000 0.608 33 N N 2.156 120.951 118.700 0.158 0.000 2.469 33 N HA 0.370 5.111 4.740 0.001 0.000 0.239 33 N C -1.564 173.964 175.510 0.029 0.000 1.053 33 N CA -0.176 52.924 53.050 0.082 0.000 0.937 33 N CB 0.830 39.367 38.487 0.083 0.000 1.163 33 N HN 0.441 nan 8.380 nan 0.000 0.509 34 V N 3.662 123.541 119.914 -0.058 0.000 2.962 34 V HA 0.652 4.773 4.120 0.001 0.000 0.313 34 V C -1.282 174.588 176.094 -0.374 0.000 1.099 34 V CA -0.694 61.456 62.300 -0.250 0.000 0.971 34 V CB 2.081 33.708 31.823 -0.327 0.000 1.028 34 V HN 0.641 nan 8.190 nan 0.000 0.430 35 R N 2.596 122.812 120.500 -0.474 0.000 2.867 35 R HA 0.785 5.126 4.340 0.001 0.000 0.268 35 R C -1.058 174.924 176.300 -0.530 0.000 1.014 35 R CA -0.502 55.371 56.100 -0.379 0.000 0.946 35 R CB 1.947 32.215 30.300 -0.054 0.000 1.208 35 R HN 0.960 nan 8.270 nan 0.000 0.477 36 S N 0.110 115.527 115.700 -0.472 0.000 2.549 36 S HA 0.802 5.273 4.470 0.001 0.000 0.280 36 S C -1.250 172.962 174.600 -0.646 0.000 1.109 36 S CA -0.680 57.324 58.200 -0.326 0.000 0.905 36 S CB 1.577 64.821 63.200 0.073 0.000 1.081 36 S HN 0.486 nan 8.310 nan 0.000 0.477 37 Y N 0.034 120.391 120.300 0.095 0.000 2.805 37 Y HA 0.860 5.411 4.550 0.001 0.000 0.323 37 Y C 0.645 176.653 175.900 0.180 0.000 1.279 37 Y CA -0.641 57.565 58.100 0.176 0.000 1.103 37 Y CB 1.681 40.276 38.460 0.225 0.000 1.324 37 Y HN 1.122 nan 8.280 nan 0.000 0.498 38 G N -0.986 108.063 108.800 0.414 0.000 2.612 38 G HA2 0.480 4.441 3.960 0.001 0.000 0.298 38 G HA3 0.480 4.441 3.960 0.001 0.000 0.298 38 G C -0.203 174.778 174.900 0.135 0.000 1.336 38 G CA -0.304 44.988 45.100 0.319 0.000 0.953 38 G HN 0.690 nan 8.290 nan 0.000 0.482 39 T N -1.728 112.901 114.554 0.125 0.000 2.971 39 T HA 0.321 4.672 4.350 0.001 0.000 0.252 39 T C 1.385 176.089 174.700 0.007 0.000 1.022 39 T CA 0.735 62.864 62.100 0.048 0.000 0.980 39 T CB 0.138 69.073 68.868 0.112 0.000 1.044 39 T HN 0.956 nan 8.240 nan 0.000 0.501 40 G N 1.451 110.319 108.800 0.113 0.000 2.647 40 G HA2 0.183 4.144 3.960 0.001 0.000 0.234 40 G HA3 0.183 4.144 3.960 0.001 0.000 0.234 40 G C 0.763 175.730 174.900 0.113 0.000 1.252 40 G CA -0.360 44.841 45.100 0.167 0.000 0.846 40 G HN 0.172 nan 8.290 nan 0.000 0.589 41 E N 1.280 121.562 120.200 0.137 0.000 2.012 41 E HA -0.096 4.255 4.350 0.001 0.000 0.197 41 E C 1.209 177.982 176.600 0.290 0.000 1.007 41 E CA 1.181 57.651 56.400 0.116 0.000 0.816 41 E CB 0.040 29.805 29.700 0.108 0.000 0.762 41 E HN 0.509 nan 8.360 nan 0.000 0.451 42 R N -0.986 119.757 120.500 0.404 0.000 2.960 42 R HA 0.480 4.821 4.340 0.001 0.000 0.249 42 R C -0.744 175.747 176.300 0.320 0.000 1.192 42 R CA -0.695 55.687 56.100 0.469 0.000 1.035 42 R CB 1.507 31.933 30.300 0.211 0.000 1.234 42 R HN -0.186 nan 8.270 nan 0.000 0.493 43 V N 2.386 122.229 119.914 -0.118 0.000 2.304 43 V HA 0.261 4.382 4.120 0.001 0.000 0.269 43 V C -0.558 175.565 176.094 0.048 0.000 1.036 43 V CA -0.498 61.664 62.300 -0.231 0.000 0.840 43 V CB 0.340 31.825 31.823 -0.564 0.000 1.036 43 V HN 0.636 nan 8.190 nan 0.000 0.466 44 K N 4.913 125.372 120.400 0.098 0.000 2.207 44 K HA 0.879 5.199 4.320 0.001 0.000 0.255 44 K C -1.526 175.157 176.600 0.140 0.000 0.941 44 K CA -0.896 55.471 56.287 0.134 0.000 0.825 44 K CB 2.247 34.807 32.500 0.101 0.000 1.119 44 K HN 0.253 nan 8.250 nan 0.000 0.430 45 L N 1.764 123.092 121.223 0.175 0.000 2.279 45 L HA 0.594 4.935 4.340 0.001 0.000 0.262 45 L C -2.328 174.656 176.870 0.189 0.000 1.019 45 L CA -2.363 52.580 54.840 0.172 0.000 0.823 45 L CB 0.947 43.117 42.059 0.185 0.000 1.358 45 L HN 0.695 nan 8.230 nan 0.000 0.432 46 P HA 0.243 nan 4.420 nan 0.000 0.271 46 P C -0.604 176.873 177.300 0.295 0.000 1.233 46 P CA -0.115 63.120 63.100 0.225 0.000 0.789 46 P CB 0.737 32.563 31.700 0.210 0.000 0.951 50 F N 1.189 121.157 119.950 0.030 0.000 2.225 50 F HA -0.078 4.450 4.527 0.001 0.000 0.302 50 F C 0.821 176.643 175.800 0.037 0.000 1.068 50 F CA 1.450 59.475 58.000 0.042 0.000 1.327 50 F CB -0.263 38.759 39.000 0.036 0.000 1.043 50 F HN 0.469 nan 8.300 nan 0.000 0.506 51 D N 0.570 120.559 120.400 -0.685 0.000 2.540 51 D HA 0.326 4.967 4.640 0.001 0.000 0.251 51 D C -0.530 175.608 176.300 -0.270 0.000 1.159 51 D CA -0.482 53.226 54.000 -0.487 0.000 0.974 51 D CB 1.128 41.483 40.800 -0.741 0.000 0.996 51 D HN 0.251 nan 8.370 nan 0.000 0.512 52 K N 1.614 121.936 120.400 -0.130 0.000 2.490 52 K HA 0.131 4.452 4.320 0.001 0.000 0.202 52 K C -2.976 173.612 176.600 -0.019 0.000 1.696 52 K CA -0.386 55.852 56.287 -0.082 0.000 0.685 52 K CB 0.152 32.591 32.500 -0.102 0.000 1.365 52 K HN 0.252 nan 8.250 nan 0.000 0.383 53 P HA 0.310 nan 4.420 nan 0.000 0.281 53 P C -0.872 176.443 177.300 0.025 0.000 1.249 53 P CA -0.539 62.591 63.100 0.051 0.000 0.810 53 P CB 0.812 32.548 31.700 0.060 0.000 1.008 54 N N 0.476 119.215 118.700 0.064 0.000 2.406 54 N HA 0.294 5.035 4.740 0.001 0.000 0.251 54 N C -0.471 174.994 175.510 -0.074 0.000 1.069 54 N CA -0.331 52.703 53.050 -0.025 0.000 0.947 54 N CB 0.590 39.163 38.487 0.144 0.000 1.111 54 N HN 0.119 nan 8.380 nan 0.000 0.497 55 V N 2.830 122.588 119.914 -0.260 0.000 2.630 55 V HA 0.488 4.609 4.120 0.001 0.000 0.305 55 V C -0.655 175.203 176.094 -0.394 0.000 1.046 55 V CA -0.567 61.636 62.300 -0.163 0.000 0.934 55 V CB 0.577 32.350 31.823 -0.083 0.000 1.003 55 V HN 0.520 nan 8.190 nan 0.000 0.451 56 Y N 0.431 120.702 120.300 -0.049 0.000 2.553 56 Y HA 0.392 4.943 4.550 0.001 0.000 0.347 56 Y C 0.212 176.063 175.900 -0.082 0.000 1.019 56 Y CA -0.888 57.167 58.100 -0.075 0.000 1.032 56 Y CB 1.512 39.902 38.460 -0.117 0.000 1.284 56 Y HN 0.661 nan 8.280 nan 0.000 0.466 57 E N 1.496 121.769 120.200 0.122 0.000 2.413 57 E HA 0.018 4.368 4.350 0.001 0.000 0.263 57 E C -0.551 176.081 176.600 0.053 0.000 1.015 57 E CA -0.068 56.393 56.400 0.102 0.000 0.916 57 E CB 0.436 30.188 29.700 0.087 0.000 0.947 57 E HN 0.638 nan 8.360 nan 0.000 0.440 58 F N 3.781 123.763 119.950 0.053 0.000 2.763 58 F HA 0.152 4.680 4.527 0.001 0.000 0.309 58 F C 1.114 176.920 175.800 0.010 0.000 1.267 58 F CA 0.907 58.929 58.000 0.037 0.000 1.417 58 F CB 0.145 39.177 39.000 0.053 0.000 1.223 58 F HN 0.600 nan 8.300 nan 0.000 0.539 59 G N -1.343 107.488 108.800 0.052 0.000 2.448 59 G HA2 -0.030 3.930 3.960 0.001 0.000 0.205 59 G HA3 -0.030 3.930 3.960 0.001 0.000 0.205 59 G C 0.530 175.390 174.900 -0.067 0.000 1.409 59 G CA 0.285 45.400 45.100 0.026 0.000 0.562 59 G HN 0.299 nan 8.290 nan 0.000 1.078 60 T N 1.271 115.781 114.554 -0.074 0.000 2.923 60 T HA 0.179 4.529 4.350 0.001 0.000 0.309 60 T C 0.367 174.936 174.700 -0.219 0.000 1.059 60 T CA 0.218 62.255 62.100 -0.104 0.000 1.133 60 T CB 0.739 69.575 68.868 -0.055 0.000 1.053 60 T HN 0.285 nan 8.240 nan 0.000 0.530 61 K N 2.194 122.490 120.400 -0.173 0.000 2.230 61 K HA 0.127 4.447 4.320 0.001 0.000 0.253 61 K C 0.612 177.069 176.600 -0.238 0.000 1.008 61 K CA -0.423 55.740 56.287 -0.208 0.000 0.910 61 K CB 0.212 32.662 32.500 -0.082 0.000 0.994 61 K HN 0.607 nan 8.250 nan 0.000 0.495 62 Y N 0.756 120.997 120.300 -0.099 0.000 2.220 62 Y HA -0.163 4.388 4.550 0.001 0.000 0.291 62 Y C 2.385 178.249 175.900 -0.061 0.000 1.129 62 Y CA 1.279 59.312 58.100 -0.112 0.000 1.161 62 Y CB -0.218 38.188 38.460 -0.091 0.000 0.997 62 Y HN 0.734 nan 8.280 nan 0.000 0.522 63 E N 0.155 120.434 120.200 0.131 0.000 2.267 63 E HA -0.233 4.118 4.350 0.001 0.000 0.197 63 E C 0.781 177.395 176.600 0.023 0.000 0.998 63 E CA 1.498 57.935 56.400 0.063 0.000 0.830 63 E CB -0.038 29.671 29.700 0.015 0.000 0.751 63 E HN 0.452 nan 8.360 nan 0.000 0.491 64 D N -0.171 120.223 120.400 -0.010 0.000 2.355 64 D HA -0.023 4.618 4.640 0.001 0.000 0.206 64 D C 1.863 178.137 176.300 -0.044 0.000 1.010 64 D CA 0.100 54.086 54.000 -0.023 0.000 0.875 64 D CB 0.237 41.017 40.800 -0.034 0.000 0.966 64 D HN 0.235 nan 8.370 nan 0.000 0.512 65 I N 0.618 121.105 120.570 -0.138 0.000 2.252 65 I HA -0.238 3.932 4.170 0.001 0.000 0.245 65 I C 2.268 178.331 176.117 -0.090 0.000 1.102 65 I CA 0.874 61.978 61.300 -0.327 0.000 1.385 65 I CB -1.328 36.368 38.000 -0.506 0.000 1.064 65 I HN -0.001 nan 8.210 nan 0.000 0.414 66 Y N 2.348 122.563 120.300 -0.141 0.000 2.014 66 Y HA -0.313 4.238 4.550 0.001 0.000 0.270 66 Y C 3.036 178.892 175.900 -0.074 0.000 1.145 66 Y CA 2.395 60.436 58.100 -0.098 0.000 1.106 66 Y CB -0.762 37.657 38.460 -0.067 0.000 0.968 66 Y HN 0.077 nan 8.280 nan 0.000 0.484 67 R N 0.279 120.884 120.500 0.175 0.000 2.162 67 R HA -0.291 4.050 4.340 0.001 0.000 0.245 67 R C 2.178 178.528 176.300 0.083 0.000 1.129 67 R CA 2.421 58.563 56.100 0.071 0.000 0.940 67 R CB -0.956 29.353 30.300 0.016 0.000 0.875 67 R HN 0.498 nan 8.270 nan 0.000 0.437 68 D N -0.295 120.149 120.400 0.073 0.000 2.133 68 D HA -0.166 4.475 4.640 0.001 0.000 0.195 68 D C 1.914 178.235 176.300 0.034 0.000 0.997 68 D CA 1.296 55.345 54.000 0.082 0.000 0.840 68 D CB 0.115 41.026 40.800 0.185 0.000 0.947 68 D HN 0.190 nan 8.370 nan 0.000 0.452 69 L N 1.349 122.544 121.223 -0.046 0.000 2.023 69 L HA -0.054 4.287 4.340 0.001 0.000 0.205 69 L C 2.462 179.313 176.870 -0.032 0.000 1.073 69 L CA 1.185 55.875 54.840 -0.250 0.000 0.745 69 L CB -1.201 40.541 42.059 -0.528 0.000 0.900 69 L HN 0.048 nan 8.230 nan 0.000 0.435 70 E N -0.021 120.237 120.200 0.097 0.000 2.086 70 E HA -0.280 4.070 4.350 0.001 0.000 0.200 70 E C 2.196 178.879 176.600 0.138 0.000 1.012 70 E CA 1.986 58.495 56.400 0.182 0.000 0.812 70 E CB 0.010 29.872 29.700 0.270 0.000 0.743 70 E HN 0.557 nan 8.360 nan 0.000 0.453 71 S N -0.259 115.502 115.700 0.102 0.000 2.469 71 S HA -0.095 4.376 4.470 0.001 0.000 0.238 71 S C 1.423 176.077 174.600 0.090 0.000 0.998 71 S CA 0.709 58.957 58.200 0.080 0.000 0.957 71 S CB 0.092 63.327 63.200 0.058 0.000 0.764 71 S HN 0.110 nan 8.310 nan 0.000 0.514 72 K N 0.733 121.203 120.400 0.118 0.000 4.310 72 K HA 0.203 4.524 4.320 0.001 0.000 0.185 72 K C -0.051 176.680 176.600 0.219 0.000 1.134 72 K CA -0.262 56.117 56.287 0.153 0.000 1.860 72 K CB -0.369 32.236 32.500 0.176 0.000 2.614 72 K HN 0.013 nan 8.250 nan 0.000 0.570 73 D N 2.177 122.810 120.400 0.388 0.000 2.982 73 D HA -0.020 4.620 4.640 0.001 0.000 0.238 73 D C 0.902 177.438 176.300 0.394 0.000 1.168 73 D CA 0.364 54.561 54.000 0.328 0.000 0.947 73 D CB 0.107 40.976 40.800 0.115 0.000 1.147 73 D HN 0.255 nan 8.370 nan 0.000 0.450 74 K N 1.401 121.966 120.400 0.274 0.000 2.067 74 K HA -0.344 3.977 4.320 0.001 0.000 0.226 74 K C 1.602 178.332 176.600 0.217 0.000 1.046 74 K CA 2.377 58.800 56.287 0.226 0.000 0.967 74 K CB -0.243 32.349 32.500 0.153 0.000 0.749 74 K HN 0.199 nan 8.250 nan 0.000 0.456 75 E N -0.503 119.803 120.200 0.176 0.000 2.001 75 E HA -0.186 4.165 4.350 0.001 0.000 0.195 75 E C 1.960 178.651 176.600 0.151 0.000 1.002 75 E CA 1.886 58.368 56.400 0.137 0.000 0.819 75 E CB -0.880 28.885 29.700 0.109 0.000 0.769 75 E HN 0.365 nan 8.360 nan 0.000 0.454 76 F N -0.013 119.929 119.950 -0.013 0.000 2.082 76 F HA -0.337 4.191 4.527 0.001 0.000 0.298 76 F C 1.949 177.684 175.800 -0.108 0.000 1.091 76 F CA 2.188 60.123 58.000 -0.109 0.000 1.230 76 F CB -0.645 38.213 39.000 -0.236 0.000 0.983 76 F HN 0.179 nan 8.300 nan 0.000 0.485 77 Y N 0.762 121.192 120.300 0.217 0.000 2.293 77 Y HA -0.162 4.388 4.550 0.001 0.000 0.291 77 Y C 2.851 178.705 175.900 -0.077 0.000 1.137 77 Y CA 1.811 59.945 58.100 0.055 0.000 1.202 77 Y CB -1.291 37.261 38.460 0.153 0.000 0.990 77 Y HN 0.241 nan 8.280 nan 0.000 0.537 78 T N -2.812 111.810 114.554 0.113 0.000 2.951 78 T HA -0.162 4.189 4.350 0.001 0.000 0.268 78 T C 1.718 176.406 174.700 -0.020 0.000 1.073 78 T CA 1.236 63.358 62.100 0.037 0.000 1.134 78 T CB -0.164 68.742 68.868 0.063 0.000 0.884 78 T HN 0.101 nan 8.240 nan 0.000 0.479 79 Q N 2.536 122.291 119.800 -0.076 0.000 2.269 79 Q HA 0.076 4.417 4.340 0.001 0.000 0.201 79 Q C 1.474 177.351 176.000 -0.206 0.000 0.946 79 Q CA 1.007 56.731 55.803 -0.131 0.000 0.877 79 Q CB -0.364 28.294 28.738 -0.133 0.000 0.963 79 Q HN 0.867 nan 8.270 nan 0.000 0.472 80 N N -1.698 116.819 118.700 -0.306 0.000 2.313 80 N HA 0.183 4.923 4.740 0.001 0.000 0.207 80 N C 0.887 176.313 175.510 -0.140 0.000 1.141 80 N CA 0.642 53.516 53.050 -0.293 0.000 0.830 80 N CB 0.401 38.592 38.487 -0.492 0.000 1.008 80 N HN 0.168 nan 8.380 nan 0.000 0.481 81 G N 0.016 108.760 108.800 -0.094 0.000 2.328 81 G HA2 -0.355 3.606 3.960 0.001 0.000 0.256 81 G HA3 -0.355 3.606 3.960 0.001 0.000 0.256 81 G C 0.825 175.724 174.900 -0.000 0.000 1.014 81 G CA 0.491 45.566 45.100 -0.042 0.000 0.620 81 G HN 0.267 nan 8.290 nan 0.000 0.530 82 L N 0.625 121.847 121.223 -0.002 0.000 1.976 82 L HA -0.108 4.233 4.340 0.001 0.000 0.223 82 L C 3.150 179.960 176.870 -0.099 0.000 1.081 82 L CA 2.733 57.575 54.840 0.003 0.000 0.784 82 L CB -1.284 40.843 42.059 0.114 0.000 0.896 82 L HN 0.502 nan 8.230 nan 0.000 0.438 83 L N -1.275 119.853 121.223 -0.158 0.000 2.081 83 L HA -0.225 4.116 4.340 0.001 0.000 0.212 83 L C 1.879 178.534 176.870 -0.358 0.000 1.080 83 L CA 0.740 55.310 54.840 -0.451 0.000 0.754 83 L CB -0.797 40.987 42.059 -0.459 0.000 0.893 83 L HN 0.455 nan 8.230 nan 0.000 0.433 87 D N 1.538 121.821 120.400 -0.195 0.000 2.116 87 D HA -0.209 4.432 4.640 0.001 0.000 0.193 87 D C 1.963 178.109 176.300 -0.257 0.000 0.998 87 D CA 1.802 55.717 54.000 -0.142 0.000 0.836 87 D CB 0.132 40.823 40.800 -0.181 0.000 0.951 87 D HN 0.194 nan 8.370 nan 0.000 0.449 88 R N 0.293 120.575 120.500 -0.364 0.000 2.096 88 R HA -0.133 4.208 4.340 0.001 0.000 0.235 88 R C 1.626 177.741 176.300 -0.309 0.000 1.127 88 R CA 1.314 57.237 56.100 -0.296 0.000 0.968 88 R CB -0.041 30.131 30.300 -0.213 0.000 0.861 88 R HN 0.134 nan 8.270 nan 0.000 0.440 89 N N 1.364 119.803 118.700 -0.436 0.000 2.135 89 N HA -0.168 4.573 4.740 0.001 0.000 0.186 89 N C 1.565 176.725 175.510 -0.584 0.000 1.027 89 N CA 1.522 54.161 53.050 -0.686 0.000 0.849 89 N CB -0.518 37.214 38.487 -1.258 0.000 1.002 89 N HN 0.403 nan 8.380 nan 0.000 0.425 90 R N 0.927 121.183 120.500 -0.407 0.000 2.395 90 R HA 0.082 4.422 4.340 0.001 0.000 0.202 90 R C 1.281 177.529 176.300 -0.086 0.000 1.088 90 R CA 0.810 56.852 56.100 -0.097 0.000 1.090 90 R CB -0.079 30.232 30.300 0.017 0.000 0.876 90 R HN 0.158 nan 8.270 nan 0.000 0.477 91 R N -0.242 120.169 120.500 -0.149 0.000 2.287 91 R HA 0.284 4.625 4.340 0.001 0.000 0.197 91 R C 1.612 177.843 176.300 -0.115 0.000 0.900 91 R CA 0.092 56.126 56.100 -0.110 0.000 1.052 91 R CB 0.278 30.506 30.300 -0.120 0.000 1.117 91 R HN 0.227 nan 8.270 nan 0.000 0.568 92 I N 0.368 120.830 120.570 -0.179 0.000 2.490 92 I HA -0.029 4.142 4.170 0.001 0.000 0.234 92 I C 1.158 177.199 176.117 -0.126 0.000 1.066 92 I CA 0.678 61.856 61.300 -0.203 0.000 1.405 92 I CB -0.109 37.650 38.000 -0.402 0.000 1.191 92 I HN -0.081 nan 8.210 nan 0.000 0.433 93 K N 0.754 121.086 120.400 -0.113 0.000 2.132 93 K HA 0.139 4.460 4.320 0.001 0.000 0.241 93 K C 0.576 177.261 176.600 0.142 0.000 1.000 93 K CA -0.389 55.924 56.287 0.044 0.000 0.911 93 K CB 1.961 34.532 32.500 0.118 0.000 1.093 93 K HN -0.195 nan 8.250 nan 0.000 0.460 94 K N -0.007 120.473 120.400 0.133 0.000 2.128 94 K HA 0.045 4.366 4.320 0.001 0.000 0.202 94 K C -0.159 176.499 176.600 0.097 0.000 1.050 94 K CA 0.937 57.290 56.287 0.110 0.000 0.966 94 K CB 0.048 32.576 32.500 0.047 0.000 0.759 94 K HN 0.673 nan 8.250 nan 0.000 0.454 95 C N -0.448 118.817 119.300 -0.059 0.000 3.170 95 C HA 0.609 5.070 4.460 0.001 0.000 0.319 95 C C -2.867 171.843 174.990 -0.467 0.000 1.260 95 C CA -2.485 56.211 59.018 -0.536 0.000 1.374 95 C CB 1.686 29.237 27.740 -0.314 0.000 1.739 95 C HN 0.230 nan 8.230 nan 0.000 0.479 96 P HA 0.225 nan 4.420 nan 0.000 0.264 96 P C -0.520 176.813 177.300 0.054 0.000 1.193 96 P CA 1.089 64.058 63.100 -0.218 0.000 0.763 96 P CB 0.590 32.092 31.700 -0.330 0.000 0.810 97 E N 2.212 122.554 120.200 0.237 0.000 2.232 97 E HA 0.506 4.856 4.350 0.001 0.000 0.264 97 E C -0.127 176.836 176.600 0.604 0.000 0.973 97 E CA -1.106 55.545 56.400 0.418 0.000 0.849 97 E CB 1.765 31.706 29.700 0.400 0.000 1.198 97 E HN 0.364 nan 8.360 nan 0.000 0.407 98 R N 1.491 122.215 120.500 0.374 0.000 2.295 98 R HA 0.133 4.474 4.340 0.001 0.000 0.324 98 R C 0.185 176.532 176.300 0.078 0.000 0.968 98 R CA -0.338 55.724 56.100 -0.062 0.000 0.837 98 R CB 0.405 30.352 30.300 -0.589 0.000 1.133 98 R HN 0.619 nan 8.270 nan 0.000 0.450 99 F N 3.783 123.707 119.950 -0.043 0.000 2.091 99 F HA -0.258 4.270 4.527 0.001 0.000 0.299 99 F C 1.431 176.976 175.800 -0.425 0.000 1.103 99 F CA 1.929 59.782 58.000 -0.246 0.000 1.228 99 F CB 0.001 38.942 39.000 -0.097 0.000 0.984 99 F HN 0.673 nan 8.300 nan 0.000 0.477 100 Q N 0.575 119.992 119.800 -0.638 0.000 1.967 100 Q HA -0.211 4.130 4.340 0.001 0.000 0.210 100 Q C 0.694 176.329 176.000 -0.609 0.000 1.005 100 Q CA 2.114 57.322 55.803 -0.991 0.000 0.862 100 Q CB -0.816 27.666 28.738 -0.427 0.000 0.939 100 Q HN 0.447 nan 8.270 nan 0.000 0.417 101 D N 0.483 120.713 120.400 -0.283 0.000 2.688 101 D HA 0.084 4.725 4.640 0.001 0.000 0.228 101 D C -0.467 175.754 176.300 -0.132 0.000 1.116 101 D CA 0.267 54.187 54.000 -0.132 0.000 1.023 101 D CB -0.067 40.691 40.800 -0.070 0.000 1.100 101 D HN 0.002 nan 8.370 nan 0.000 0.487 102 T N 0.038 114.473 114.554 -0.199 0.000 3.032 102 T HA 0.093 4.444 4.350 0.001 0.000 0.312 102 T C 0.248 174.848 174.700 -0.168 0.000 1.078 102 T CA -0.722 61.275 62.100 -0.171 0.000 1.028 102 T CB 1.358 70.057 68.868 -0.281 0.000 1.091 102 T HN -0.194 nan 8.240 nan 0.000 0.457 103 K N 2.760 123.090 120.400 -0.116 0.000 2.551 103 K HA 0.232 4.552 4.320 0.001 0.000 0.204 103 K C 0.258 176.741 176.600 -0.195 0.000 1.033 103 K CA 0.027 56.234 56.287 -0.132 0.000 1.187 103 K CB 0.222 32.671 32.500 -0.085 0.000 0.900 103 K HN 0.565 nan 8.250 nan 0.000 0.499 104 E N 1.592 121.647 120.200 -0.242 0.000 2.242 104 E HA 0.160 4.510 4.350 0.001 0.000 0.275 104 E C 0.033 176.185 176.600 -0.746 0.000 1.002 104 E CA -0.244 55.928 56.400 -0.380 0.000 0.841 104 E CB 1.436 31.033 29.700 -0.172 0.000 1.109 104 E HN 0.195 nan 8.360 nan 0.000 0.394 105 Q N 1.234 120.402 119.800 -1.053 0.000 2.345 105 Q HA 0.622 4.963 4.340 0.001 0.000 0.275 105 Q C -1.121 174.205 176.000 -1.123 0.000 1.063 105 Q CA -0.727 54.301 55.803 -1.291 0.000 0.819 105 Q CB 1.304 29.067 28.738 -1.626 0.000 1.356 105 Q HN 0.235 nan 8.270 nan 0.000 0.418 106 F N 0.021 120.040 119.950 0.115 0.000 2.782 106 F HA 0.468 4.996 4.527 0.001 0.000 0.366 106 F C 0.704 176.679 175.800 0.293 0.000 1.171 106 F CA -0.905 57.206 58.000 0.185 0.000 1.064 106 F CB 0.726 39.822 39.000 0.159 0.000 1.449 106 F HN 0.466 nan 8.300 nan 0.000 0.520 107 D N 0.149 120.799 120.400 0.417 0.000 2.468 107 D HA 0.148 4.789 4.640 0.001 0.000 0.243 107 D C 0.310 176.783 176.300 0.288 0.000 0.994 107 D CA 1.318 55.504 54.000 0.310 0.000 0.932 107 D CB 0.481 41.411 40.800 0.218 0.000 1.078 107 D HN -0.008 nan 8.370 nan 0.000 0.473 108 I N 1.712 122.403 120.570 0.201 0.000 2.404 108 I HA 0.383 4.554 4.170 0.001 0.000 0.293 108 I C 0.036 176.202 176.117 0.082 0.000 0.992 108 I CA -0.701 60.666 61.300 0.112 0.000 1.149 108 I CB 1.638 39.630 38.000 -0.013 0.000 1.315 108 I HN -0.108 nan 8.210 nan 0.000 0.446 109 I N 5.814 126.427 120.570 0.073 0.000 2.465 109 I HA 0.473 4.644 4.170 0.001 0.000 0.291 109 I C -0.586 175.512 176.117 -0.031 0.000 1.014 109 I CA -0.917 60.385 61.300 0.004 0.000 1.093 109 I CB 2.461 40.487 38.000 0.044 0.000 1.267 109 I HN 0.137 nan 8.210 nan 0.000 0.431 110 V N 4.075 123.938 119.914 -0.085 0.000 2.448 110 V HA 0.441 4.562 4.120 0.001 0.000 0.295 110 V C 0.212 176.277 176.094 -0.048 0.000 1.025 110 V CA -0.548 61.715 62.300 -0.061 0.000 0.859 110 V CB 1.810 33.574 31.823 -0.099 0.000 0.988 110 V HN 0.858 nan 8.190 nan 0.000 0.431 111 T N 0.949 115.513 114.554 0.017 0.000 2.859 111 T HA 0.534 4.884 4.350 0.001 0.000 0.281 111 T C 0.241 174.962 174.700 0.035 0.000 1.005 111 T CA -0.422 61.703 62.100 0.041 0.000 1.025 111 T CB 1.684 70.639 68.868 0.145 0.000 0.977 111 T HN 0.830 nan 8.240 nan 0.000 0.458 112 V N -0.988 118.944 119.914 0.030 0.000 2.993 112 V HA 0.595 4.715 4.120 0.001 0.000 0.377 112 V C -0.156 175.958 176.094 0.033 0.000 1.318 112 V CA -0.265 62.048 62.300 0.021 0.000 1.312 112 V CB -1.608 30.224 31.823 0.015 0.000 1.342 112 V HN 1.127 nan 8.190 nan 0.000 0.544 113 E N -0.605 119.625 120.200 0.050 0.000 2.393 113 E HA 0.171 4.522 4.350 0.001 0.000 0.282 113 E C 0.136 176.792 176.600 0.093 0.000 1.096 113 E CA -0.226 56.207 56.400 0.055 0.000 0.866 113 E CB 1.347 31.086 29.700 0.065 0.000 1.232 113 E HN 0.169 nan 8.360 nan 0.000 0.431 114 E N 1.576 121.822 120.200 0.076 0.000 2.076 114 E HA -0.143 4.208 4.350 0.001 0.000 0.190 114 E C 1.708 178.419 176.600 0.185 0.000 0.979 114 E CA 0.772 57.252 56.400 0.133 0.000 0.807 114 E CB 0.194 29.930 29.700 0.060 0.000 0.761 114 E HN 0.369 nan 8.360 nan 0.000 0.454 115 R N 0.522 121.094 120.500 0.120 0.000 2.113 115 R HA -0.164 4.176 4.340 0.001 0.000 0.244 115 R C 2.100 178.472 176.300 0.120 0.000 1.142 115 R CA 1.835 58.000 56.100 0.108 0.000 0.953 115 R CB -0.869 29.483 30.300 0.085 0.000 0.860 115 R HN 0.117 nan 8.270 nan 0.000 0.438 116 V N -0.040 119.951 119.914 0.128 0.000 2.379 116 V HA -0.194 3.927 4.120 0.001 0.000 0.245 116 V C 1.917 178.098 176.094 0.145 0.000 1.044 116 V CA 1.747 64.122 62.300 0.125 0.000 1.036 116 V CB -0.858 31.031 31.823 0.109 0.000 0.664 116 V HN 0.347 nan 8.190 nan 0.000 0.453 117 Y N 2.057 122.383 120.300 0.043 0.000 2.014 117 Y HA -0.329 4.222 4.550 0.001 0.000 0.272 117 Y C 2.460 178.394 175.900 0.057 0.000 1.164 117 Y CA 2.250 60.375 58.100 0.041 0.000 1.114 117 Y CB -0.636 37.845 38.460 0.035 0.000 0.961 117 Y HN 0.344 nan 8.280 nan 0.000 0.489 118 D N -0.006 120.420 120.400 0.042 0.000 2.104 118 D HA -0.192 4.449 4.640 0.001 0.000 0.194 118 D C 2.220 178.502 176.300 -0.030 0.000 0.994 118 D CA 1.678 55.652 54.000 -0.044 0.000 0.830 118 D CB -0.476 40.365 40.800 0.068 0.000 0.959 118 D HN 0.326 nan 8.370 nan 0.000 0.452 119 L N 0.662 121.907 121.223 0.037 0.000 2.046 119 L HA -0.139 4.201 4.340 0.001 0.000 0.208 119 L C 2.600 179.530 176.870 0.100 0.000 1.077 119 L CA 0.913 55.792 54.840 0.065 0.000 0.747 119 L CB -0.766 41.344 42.059 0.084 0.000 0.896 119 L HN -0.067 nan 8.230 nan 0.000 0.432 120 V N -1.355 118.626 119.914 0.111 0.000 2.594 120 V HA -0.159 3.961 4.120 0.001 0.000 0.253 120 V C 1.421 177.601 176.094 0.144 0.000 1.069 120 V CA 0.389 62.836 62.300 0.245 0.000 1.082 120 V CB -0.418 31.474 31.823 0.115 0.000 0.680 120 V HN 0.085 nan 8.190 nan 0.000 0.469 129 S N 0.655 116.390 115.700 0.058 0.000 2.608 129 S HA 0.130 4.601 4.470 0.001 0.000 0.261 129 S C 1.843 176.468 174.600 0.042 0.000 1.314 129 S CA 0.115 58.342 58.200 0.044 0.000 0.992 129 S CB 1.099 64.330 63.200 0.052 0.000 0.935 129 S HN 0.476 nan 8.310 nan 0.000 0.564 130 V N -0.463 119.466 119.914 0.025 0.000 2.759 130 V HA -0.120 4.001 4.120 0.001 0.000 0.256 130 V C 1.376 177.489 176.094 0.031 0.000 1.080 130 V CA 1.555 63.865 62.300 0.017 0.000 1.101 130 V CB -0.901 30.926 31.823 0.006 0.000 0.698 130 V HN 0.706 nan 8.190 nan 0.000 0.477 131 D N 1.058 121.488 120.400 0.050 0.000 2.133 131 D HA -0.279 4.362 4.640 0.001 0.000 0.195 131 D C 1.486 177.841 176.300 0.093 0.000 0.997 131 D CA 1.764 55.806 54.000 0.070 0.000 0.840 131 D CB -0.713 40.140 40.800 0.089 0.000 0.947 131 D HN 0.629 nan 8.370 nan 0.000 0.452 132 N N 0.796 119.563 118.700 0.111 0.000 2.677 132 N HA -0.223 4.518 4.740 0.001 0.000 0.249 132 N C -0.447 175.169 175.510 0.177 0.000 1.073 132 N CA 0.485 53.604 53.050 0.115 0.000 0.737 132 N CB -0.661 37.828 38.487 0.005 0.000 0.999 132 N HN 0.425 nan 8.380 nan 0.000 0.543 133 R N -0.577 120.056 120.500 0.221 0.000 2.615 133 R HA 0.446 4.787 4.340 0.001 0.000 0.270 133 R C -2.458 174.005 176.300 0.270 0.000 1.081 133 R CA -1.306 54.933 56.100 0.232 0.000 1.154 133 R CB 0.280 30.711 30.300 0.219 0.000 1.063 133 R HN 0.098 nan 8.270 nan 0.000 0.519 134 P HA 0.142 nan 4.420 nan 0.000 0.282 134 P C -0.979 176.301 177.300 -0.033 0.000 1.249 134 P CA -0.418 62.718 63.100 0.060 0.000 0.806 134 P CB 1.566 33.337 31.700 0.117 0.000 0.984 135 V N 3.572 123.319 119.914 -0.277 0.000 2.737 135 V HA 0.295 4.416 4.120 0.001 0.000 0.298 135 V C -1.467 174.515 176.094 -0.186 0.000 1.163 135 V CA -0.525 61.714 62.300 -0.101 0.000 0.925 135 V CB 1.189 32.901 31.823 -0.186 0.000 1.037 135 V HN 0.577 nan 8.190 nan 0.000 0.433 136 H N 4.618 123.704 119.070 0.026 0.000 2.487 136 H HA 0.680 5.237 4.556 0.001 0.000 0.333 136 H C -0.174 175.212 175.328 0.097 0.000 1.114 136 H CA -0.583 55.548 56.048 0.138 0.000 1.310 136 H CB 1.844 31.688 29.762 0.136 0.000 1.462 136 H HN 0.452 nan 8.280 nan 0.000 0.516 137 V N 5.027 125.113 119.914 0.287 0.000 2.284 137 V HA 0.196 4.317 4.120 0.001 0.000 0.274 137 V C -0.240 176.047 176.094 0.322 0.000 1.023 137 V CA -0.469 61.959 62.300 0.214 0.000 0.808 137 V CB 0.085 31.973 31.823 0.109 0.000 1.035 137 V HN 0.520 nan 8.190 nan 0.000 0.445 138 L N 3.603 124.915 121.223 0.148 0.000 2.360 138 L HA 0.589 4.929 4.340 0.001 0.000 0.271 138 L C 0.044 176.960 176.870 0.077 0.000 1.057 138 L CA -0.389 54.490 54.840 0.065 0.000 0.803 138 L CB 1.312 43.321 42.059 -0.085 0.000 1.207 138 L HN 0.535 nan 8.230 nan 0.000 0.445 139 N N 0.659 119.351 118.700 -0.013 0.000 2.342 139 N HA 0.517 5.258 4.740 0.001 0.000 0.293 139 N C -1.430 174.047 175.510 -0.056 0.000 1.026 139 N CA -0.453 52.564 53.050 -0.056 0.000 0.857 139 N CB 1.930 40.251 38.487 -0.276 0.000 1.256 139 N HN 0.266 nan 8.380 nan 0.000 0.484 140 V N 2.553 122.450 119.914 -0.027 0.000 2.383 140 V HA 0.199 4.319 4.120 0.001 0.000 0.264 140 V C -0.304 175.784 176.094 -0.009 0.000 1.001 140 V CA -0.876 61.417 62.300 -0.011 0.000 0.828 140 V CB 0.445 32.268 31.823 -0.000 0.000 1.069 140 V HN 0.753 nan 8.190 nan 0.000 0.451 141 D N 2.293 122.682 120.400 -0.018 0.000 2.601 141 D HA 0.202 4.842 4.640 0.001 0.000 0.229 141 D C -0.353 175.946 176.300 -0.003 0.000 1.140 141 D CA 1.322 55.315 54.000 -0.011 0.000 0.862 141 D CB 1.056 41.845 40.800 -0.019 0.000 1.192 141 D HN 0.448 nan 8.370 nan 0.000 0.480 142 V N 4.098 124.014 119.914 0.003 0.000 2.915 142 V HA 0.242 4.363 4.120 0.001 0.000 0.282 142 V C -0.816 175.285 176.094 0.012 0.000 1.445 142 V CA -0.832 61.471 62.300 0.005 0.000 0.953 142 V CB 1.555 33.380 31.823 0.004 0.000 1.140 142 V HN 0.367 nan 8.190 nan 0.000 0.440 143 V N 4.076 123.997 119.914 0.010 0.000 2.963 143 V HA 0.165 4.286 4.120 0.001 0.000 0.306 143 V C 0.697 176.804 176.094 0.021 0.000 1.077 143 V CA 0.453 62.762 62.300 0.015 0.000 1.124 143 V CB 1.127 32.956 31.823 0.010 0.000 0.987 143 V HN 1.051 nan 8.190 nan 0.000 0.487 144 D N 2.888 123.304 120.400 0.028 0.000 2.619 144 D HA 0.167 4.807 4.640 0.001 0.000 0.224 144 D C -0.190 176.127 176.300 0.029 0.000 1.133 144 D CA 0.051 54.071 54.000 0.034 0.000 1.017 144 D CB -0.409 40.419 40.800 0.046 0.000 1.077 144 D HN 0.610 nan 8.370 nan 0.000 0.503 145 N N 0.360 119.073 118.700 0.022 0.000 2.265 145 N HA 0.490 5.231 4.740 0.001 0.000 0.300 145 N C 0.506 176.025 175.510 0.015 0.000 1.148 145 N CA -0.622 52.438 53.050 0.016 0.000 0.772 145 N CB 1.642 40.135 38.487 0.011 0.000 1.434 145 N HN -0.010 nan 8.380 nan 0.000 0.481 146 A N 1.486 124.311 122.820 0.009 0.000 2.015 146 A HA -0.095 4.225 4.320 0.001 0.000 0.219 146 A C 1.561 179.153 177.584 0.013 0.000 1.163 146 A CA 1.589 53.630 52.037 0.007 0.000 0.646 146 A CB -0.568 18.428 19.000 -0.006 0.000 0.806 146 A HN 0.853 nan 8.150 nan 0.000 0.448 147 E N -0.874 119.334 120.200 0.013 0.000 2.340 147 E HA -0.072 4.279 4.350 0.001 0.000 0.198 147 E C 0.774 177.393 176.600 0.032 0.000 0.961 147 E CA 0.687 57.102 56.400 0.025 0.000 0.905 147 E CB -0.054 29.654 29.700 0.013 0.000 0.884 147 E HN 0.396 nan 8.360 nan 0.000 0.491 148 D N 1.156 121.568 120.400 0.020 0.000 2.183 148 D HA 0.004 4.645 4.640 0.001 0.000 0.203 148 D C 1.865 178.178 176.300 0.022 0.000 0.969 148 D CA 1.323 55.334 54.000 0.018 0.000 0.842 148 D CB 0.026 40.833 40.800 0.011 0.000 0.957 148 D HN 0.330 nan 8.370 nan 0.000 0.484 149 A N 0.491 123.323 122.820 0.020 0.000 1.908 149 A HA -0.074 4.247 4.320 0.001 0.000 0.218 149 A C 1.239 178.826 177.584 0.004 0.000 1.181 149 A CA 0.735 52.779 52.037 0.012 0.000 0.627 149 A CB -0.733 18.276 19.000 0.016 0.000 0.818 149 A HN 0.177 nan 8.150 nan 0.000 0.445 153 A N 0.599 123.312 122.820 -0.180 0.000 1.908 153 A HA 0.207 4.528 4.320 0.001 0.000 0.218 153 A C 2.069 179.280 177.584 -0.621 0.000 1.181 153 A CA 1.900 53.711 52.037 -0.376 0.000 0.627 153 A CB -0.607 18.123 19.000 -0.450 0.000 0.818 153 A HN 0.354 nan 8.150 nan 0.000 0.445 154 F N -0.152 119.462 119.950 -0.560 0.000 2.113 154 F HA -0.129 4.399 4.527 0.001 0.000 0.297 154 F C 2.489 178.154 175.800 -0.226 0.000 1.103 154 F CA 1.542 59.240 58.000 -0.503 0.000 1.248 154 F CB -0.637 38.157 39.000 -0.343 0.000 0.999 154 F HN 0.027 nan 8.300 nan 0.000 0.475 155 V N 0.507 120.462 119.914 0.068 0.000 2.237 155 V HA -0.303 3.818 4.120 0.001 0.000 0.245 155 V C 2.349 178.512 176.094 0.115 0.000 1.046 155 V CA 1.932 64.317 62.300 0.142 0.000 1.007 155 V CB -0.747 31.144 31.823 0.113 0.000 0.638 155 V HN 0.255 nan 8.190 nan 0.000 0.445 156 I N 0.342 120.899 120.570 -0.022 0.000 2.248 156 I HA -0.275 3.895 4.170 0.001 0.000 0.248 156 I C 2.472 178.462 176.117 -0.213 0.000 1.107 156 I CA 1.995 63.222 61.300 -0.121 0.000 1.373 156 I CB -0.722 37.200 38.000 -0.131 0.000 1.055 156 I HN 0.371 nan 8.210 nan 0.000 0.418 157 T N -0.694 113.739 114.554 -0.200 0.000 2.851 157 T HA -0.100 4.250 4.350 0.001 0.000 0.262 157 T C 0.792 175.392 174.700 -0.167 0.000 1.043 157 T CA 0.636 62.587 62.100 -0.249 0.000 1.140 157 T CB -0.339 68.427 68.868 -0.171 0.000 0.872 157 T HN 0.379 nan 8.240 nan 0.000 0.446 165 K N 1.233 121.666 120.400 0.055 0.000 3.277 165 K HA 0.433 4.753 4.320 0.001 0.000 0.280 165 K C -0.092 176.520 176.600 0.020 0.000 1.182 165 K CA 0.665 56.969 56.287 0.028 0.000 1.219 165 K CB 0.032 32.548 32.500 0.027 0.000 1.373 165 K HN 0.202 nan 8.250 nan 0.000 0.392 166 S N 0.794 116.502 115.700 0.014 0.000 2.438 166 S HA 0.038 4.508 4.470 0.001 0.000 0.316 166 S C 1.123 175.729 174.600 0.010 0.000 1.084 166 S CA -0.620 57.584 58.200 0.007 0.000 1.107 166 S CB 1.411 64.607 63.200 -0.007 0.000 0.981 166 S HN 0.486 nan 8.310 nan 0.000 0.466 167 T N 2.512 117.074 114.554 0.013 0.000 2.714 167 T HA -0.178 4.173 4.350 0.001 0.000 0.268 167 T C 0.364 175.075 174.700 0.018 0.000 1.036 167 T CA 2.009 64.118 62.100 0.015 0.000 1.148 167 T CB -0.262 68.615 68.868 0.016 0.000 0.856 167 T HN 0.725 nan 8.240 nan 0.000 0.462 168 D N 0.396 120.806 120.400 0.018 0.000 2.527 168 D HA 0.082 4.723 4.640 0.001 0.000 0.242 168 D C 0.974 177.284 176.300 0.018 0.000 1.285 168 D CA -0.327 53.687 54.000 0.024 0.000 0.886 168 D CB 0.303 41.121 40.800 0.030 0.000 1.402 168 D HN 0.148 nan 8.370 nan 0.000 0.528 169 L N 2.525 123.750 121.223 0.003 0.000 1.956 169 L HA -0.197 4.144 4.340 0.001 0.000 0.216 169 L C 1.087 177.951 176.870 -0.010 0.000 1.073 169 L CA 2.191 57.011 54.840 -0.033 0.000 0.762 169 L CB -0.623 41.393 42.059 -0.072 0.000 0.889 169 L HN 0.289 nan 8.230 nan 0.000 0.433 170 D N 0.087 120.511 120.400 0.041 0.000 2.263 170 D HA -0.238 4.403 4.640 0.001 0.000 0.193 170 D C 1.789 178.169 176.300 0.133 0.000 1.013 170 D CA 1.582 55.664 54.000 0.137 0.000 0.892 170 D CB -0.008 40.877 40.800 0.142 0.000 0.909 170 D HN 0.477 nan 8.370 nan 0.000 0.449 171 N N 0.085 118.834 118.700 0.081 0.000 2.349 171 N HA -0.053 4.688 4.740 0.001 0.000 0.216 171 N C 0.882 176.429 175.510 0.061 0.000 1.025 171 N CA 1.093 54.188 53.050 0.074 0.000 1.074 171 N CB -0.582 37.938 38.487 0.055 0.000 1.323 171 N HN 0.249 nan 8.380 nan 0.000 0.560 172 D N 1.493 121.917 120.400 0.039 0.000 2.417 172 D HA -0.089 4.552 4.640 0.001 0.000 0.240 172 D C 1.595 177.905 176.300 0.017 0.000 1.062 172 D CA 0.090 54.108 54.000 0.030 0.000 0.959 172 D CB -0.314 40.499 40.800 0.021 0.000 0.877 172 D HN 0.244 nan 8.370 nan 0.000 0.528 173 I N 0.939 121.517 120.570 0.013 0.000 2.335 173 I HA -0.240 3.931 4.170 0.001 0.000 0.251 173 I C 0.769 176.886 176.117 -0.001 0.000 1.129 173 I CA 1.595 62.874 61.300 -0.034 0.000 1.402 173 I CB -0.283 37.670 38.000 -0.079 0.000 1.069 173 I HN 0.058 nan 8.210 nan 0.000 0.424 174 D N 0.377 120.817 120.400 0.066 0.000 2.224 174 D HA -0.191 4.449 4.640 0.001 0.000 0.205 174 D C 1.898 178.231 176.300 0.055 0.000 0.965 174 D CA 0.897 54.952 54.000 0.090 0.000 0.852 174 D CB 0.248 41.115 40.800 0.112 0.000 0.947 174 D HN 0.447 nan 8.370 nan 0.000 0.494 175 E N 0.634 120.858 120.200 0.040 0.000 2.060 175 E HA 0.024 4.375 4.350 0.001 0.000 0.189 175 E C 2.326 178.945 176.600 0.031 0.000 0.974 175 E CA 0.201 56.622 56.400 0.035 0.000 0.808 175 E CB -0.119 29.599 29.700 0.031 0.000 0.768 175 E HN 0.131 nan 8.360 nan 0.000 0.453 176 L N 0.425 121.656 121.223 0.013 0.000 2.043 176 L HA -0.209 4.132 4.340 0.001 0.000 0.212 176 L C 2.324 179.213 176.870 0.033 0.000 1.075 176 L CA 1.152 55.998 54.840 0.010 0.000 0.752 176 L CB -0.512 41.522 42.059 -0.042 0.000 0.891 176 L HN 0.228 nan 8.230 nan 0.000 0.432 177 I N -0.825 119.748 120.570 0.004 0.000 2.252 177 I HA -0.284 3.887 4.170 0.001 0.000 0.245 177 I C 2.727 178.892 176.117 0.082 0.000 1.102 177 I CA 1.122 62.439 61.300 0.029 0.000 1.385 177 I CB -0.402 37.586 38.000 -0.021 0.000 1.064 177 I HN 0.358 nan 8.210 nan 0.000 0.414 178 Q N 1.464 121.300 119.800 0.059 0.000 2.077 178 Q HA -0.277 4.064 4.340 0.001 0.000 0.206 178 Q C 1.974 178.008 176.000 0.057 0.000 0.989 178 Q CA 2.059 57.893 55.803 0.053 0.000 0.853 178 Q CB 0.010 28.773 28.738 0.043 0.000 0.907 178 Q HN 0.551 nan 8.270 nan 0.000 0.418 179 E N -0.691 119.552 120.200 0.071 0.000 2.152 179 E HA -0.130 4.221 4.350 0.001 0.000 0.192 179 E C 1.561 178.215 176.600 0.090 0.000 0.983 179 E CA 0.707 57.148 56.400 0.068 0.000 0.818 179 E CB -0.063 29.679 29.700 0.071 0.000 0.758 179 E HN 0.323 nan 8.360 nan 0.000 0.467 180 F N 1.708 121.642 119.950 -0.026 0.000 2.367 180 F HA -0.027 4.500 4.527 0.001 0.000 0.298 180 F C 1.649 177.428 175.800 -0.034 0.000 1.094 180 F CA 1.065 59.045 58.000 -0.033 0.000 1.409 180 F CB 0.327 39.301 39.000 -0.044 0.000 1.064 180 F HN -0.095 nan 8.300 nan 0.000 0.528 181 E N -0.820 119.423 120.200 0.072 0.000 2.371 181 E HA -0.137 4.214 4.350 0.001 0.000 0.194 181 E C 1.609 178.179 176.600 -0.049 0.000 1.012 181 E CA 0.580 56.980 56.400 0.000 0.000 0.860 181 E CB 0.055 29.774 29.700 0.032 0.000 0.811 181 E HN 0.248 nan 8.360 nan 0.000 0.502 182 E N 0.969 121.144 120.200 -0.040 0.000 2.250 182 E HA 0.014 4.364 4.350 0.001 0.000 0.192 182 E C 1.721 178.271 176.600 -0.082 0.000 0.986 182 E CA 0.669 57.041 56.400 -0.046 0.000 0.849 182 E CB 0.271 29.961 29.700 -0.016 0.000 0.797 182 E HN -0.045 nan 8.360 nan 0.000 0.482 183 R N -0.693 119.726 120.500 -0.134 0.000 2.282 183 R HA 0.215 4.556 4.340 0.001 0.000 0.195 183 R C 1.036 177.191 176.300 -0.242 0.000 0.909 183 R CA 0.089 56.091 56.100 -0.163 0.000 1.039 183 R CB 0.412 30.620 30.300 -0.153 0.000 1.015 183 R HN -0.071 nan 8.270 nan 0.000 0.513 184 R N 0.347 120.650 120.500 -0.328 0.000 2.373 184 R HA 0.115 4.456 4.340 0.001 0.000 0.221 184 R C -0.314 175.865 176.300 -0.202 0.000 0.893 184 R CA -0.057 55.837 56.100 -0.343 0.000 1.049 184 R CB 0.461 30.394 30.300 -0.612 0.000 1.119 184 R HN -0.125 nan 8.270 nan 0.000 0.535 185 K N 1.198 121.509 120.400 -0.149 0.000 3.939 185 K HA -0.194 4.126 4.320 0.001 0.000 0.281 185 K C -0.448 176.108 176.600 -0.073 0.000 0.981 185 K CA 0.665 56.897 56.287 -0.092 0.000 0.833 185 K CB -1.075 31.378 32.500 -0.080 0.000 1.501 185 K HN 0.243 nan 8.250 nan 0.000 0.445 186 R N -1.109 119.355 120.500 -0.059 0.000 2.846 186 R HA 0.602 4.943 4.340 0.001 0.000 0.263 186 R C -0.704 175.583 176.300 -0.022 0.000 1.080 186 R CA -1.140 54.938 56.100 -0.037 0.000 0.961 186 R CB 1.578 31.862 30.300 -0.027 0.000 1.231 186 R HN -0.044 nan 8.270 nan 0.000 0.465 187 V N 2.937 122.836 119.914 -0.025 0.000 2.180 187 V HA 0.218 4.339 4.120 0.001 0.000 0.265 187 V C 0.127 176.193 176.094 -0.047 0.000 1.214 187 V CA -0.443 61.837 62.300 -0.032 0.000 1.130 187 V CB 0.374 32.171 31.823 -0.044 0.000 1.266 187 V HN 0.489 nan 8.190 nan 0.000 0.473 188 I N 4.318 124.877 120.570 -0.019 0.000 2.624 188 I HA 0.082 4.253 4.170 0.001 0.000 0.307 188 I C 0.626 176.712 176.117 -0.050 0.000 1.191 188 I CA 0.403 61.687 61.300 -0.028 0.000 1.708 188 I CB -0.658 37.352 38.000 0.017 0.000 1.521 188 I HN 0.381 nan 8.210 nan 0.000 0.805 189 L N 5.365 126.499 121.223 -0.148 0.000 2.514 189 L HA 0.042 4.383 4.340 0.001 0.000 0.280 189 L C 0.322 177.195 176.870 0.005 0.000 1.223 189 L CA 0.627 55.351 54.840 -0.193 0.000 0.864 189 L CB -0.178 41.513 42.059 -0.613 0.000 1.118 189 L HN 0.465 nan 8.230 nan 0.000 0.494 190 H N 1.695 120.783 119.070 0.031 0.000 2.851 190 H HA 0.643 5.200 4.556 0.001 0.000 0.372 190 H C -1.157 174.278 175.328 0.177 0.000 1.158 190 H CA -1.059 55.070 56.048 0.135 0.000 1.159 190 H CB 2.043 31.858 29.762 0.087 0.000 1.757 190 H HN 0.543 nan 8.280 nan 0.000 0.546 191 S N 2.979 118.644 115.700 -0.058 0.000 2.240 191 S HA 0.312 4.783 4.470 0.001 0.000 0.281 191 S C -0.820 173.613 174.600 -0.278 0.000 0.842 191 S CA -0.478 57.588 58.200 -0.224 0.000 0.942 191 S CB -0.892 62.306 63.200 -0.003 0.000 1.241 191 S HN 0.786 nan 8.310 nan 0.000 0.407 192 V N 1.950 121.582 119.914 -0.471 0.000 3.051 192 V HA 0.750 4.871 4.120 0.001 0.000 0.306 192 V C -0.078 175.649 176.094 -0.612 0.000 1.083 192 V CA -0.465 61.534 62.300 -0.501 0.000 1.104 192 V CB 0.694 32.130 31.823 -0.645 0.000 1.027 192 V HN 0.836 nan 8.190 nan 0.000 0.483 193 L N 1.938 122.688 121.223 -0.789 0.000 2.341 193 L HA 0.703 5.044 4.340 0.001 0.000 0.254 193 L C -0.888 175.263 176.870 -1.199 0.000 1.040 193 L CA -0.358 53.980 54.840 -0.838 0.000 0.837 193 L CB 2.124 43.915 42.059 -0.446 0.000 1.425 193 L HN 0.785 nan 8.230 nan 0.000 0.414 194 F N -0.327 119.481 119.950 -0.237 0.000 2.547 194 F HA 0.539 5.066 4.527 0.001 0.000 0.316 194 F C -0.020 175.673 175.800 -0.179 0.000 1.121 194 F CA -0.727 57.154 58.000 -0.197 0.000 0.911 194 F CB 1.212 40.153 39.000 -0.099 0.000 1.179 194 F HN 0.164 nan 8.300 nan 0.000 0.443 195 Y N 0.000 120.373 120.300 0.121 0.000 2.660 195 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 195 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 195 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758