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 3lm2_1_B DATA FIRST_RESID 4 DATA SEQUENCE DQTVLAIDIG GSHVKIGLST DGEERKVESG KTXTGPEXVA AVTAXAKDXT DATA SEQUENCE YDVIAXGYPG PVVHNKPLRE PVNLGEGWVG YDYEGAFGRP VRIVNDALXQ DATA SEQUENCE AIGSYNGGRX LFLGLGTGLG AAXIVENVAQ PXEIAHLPYR KGKTYEHYVS DATA SEQUENCE EAYREKKGNA KWQKRVQDVV ERLSAALEPD EVVIGGGNVE RLENLPPKCR DATA SEQUENCE RGDNAXAFEG GFRLWKNADL IV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.275 176.300 -0.041 0.000 2.045 4 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 4 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 5 Q N 1.303 121.079 119.800 -0.041 0.000 2.332 5 Q HA 0.452 4.793 4.340 0.001 0.000 0.263 5 Q C 0.515 176.452 176.000 -0.105 0.000 0.979 5 Q CA 0.344 56.095 55.803 -0.087 0.000 0.885 5 Q CB 1.279 29.946 28.738 -0.118 0.000 1.218 5 Q HN 0.618 nan 8.270 nan 0.000 0.405 6 T N -1.107 113.375 114.554 -0.120 0.000 2.771 6 T HA 0.479 4.830 4.350 0.001 0.000 0.291 6 T C -0.116 174.513 174.700 -0.118 0.000 0.954 6 T CA -0.774 61.257 62.100 -0.114 0.000 1.045 6 T CB 0.784 69.609 68.868 -0.072 0.000 0.917 6 T HN 0.223 nan 8.240 nan 0.000 0.484 7 V N 4.634 124.482 119.914 -0.109 0.000 2.459 7 V HA 0.461 4.582 4.120 0.001 0.000 0.295 7 V C -0.192 175.935 176.094 0.056 0.000 1.029 7 V CA -1.029 61.254 62.300 -0.029 0.000 0.874 7 V CB 1.480 33.407 31.823 0.174 0.000 0.985 7 V HN 0.915 nan 8.190 nan 0.000 0.438 8 L N 5.166 126.382 121.223 -0.011 0.000 2.255 8 L HA 0.774 5.115 4.340 0.001 0.000 0.289 8 L C 0.439 177.329 176.870 0.033 0.000 1.046 8 L CA 0.104 54.888 54.840 -0.093 0.000 0.816 8 L CB 0.782 42.498 42.059 -0.571 0.000 1.197 8 L HN 0.763 nan 8.230 nan 0.000 0.427 9 A N 6.774 129.714 122.820 0.200 0.000 2.301 9 A HA 0.685 5.006 4.320 0.001 0.000 0.298 9 A C -0.441 177.254 177.584 0.184 0.000 1.185 9 A CA -0.400 51.742 52.037 0.175 0.000 0.830 9 A CB 0.082 19.142 19.000 0.099 0.000 1.112 9 A HN 0.707 nan 8.150 nan 0.000 0.508 10 I N 2.421 123.062 120.570 0.118 0.000 2.382 10 I HA 0.231 4.402 4.170 0.001 0.000 0.286 10 I C -0.864 175.310 176.117 0.095 0.000 1.002 10 I CA -0.555 60.828 61.300 0.139 0.000 1.135 10 I CB 1.896 39.968 38.000 0.121 0.000 1.288 10 I HN 0.598 nan 8.210 nan 0.000 0.448 11 D N 8.340 128.797 120.400 0.096 0.000 2.443 11 D HA 0.390 5.031 4.640 0.001 0.000 0.221 11 D C -0.551 175.771 176.300 0.036 0.000 1.097 11 D CA -0.255 53.721 54.000 -0.040 0.000 0.865 11 D CB 0.741 41.391 40.800 -0.250 0.000 1.034 11 D HN 0.324 nan 8.370 nan 0.000 0.511 12 I N 3.308 123.894 120.570 0.028 0.000 2.312 12 I HA 0.531 4.702 4.170 0.001 0.000 0.291 12 I C 1.109 177.196 176.117 -0.050 0.000 1.031 12 I CA -0.278 61.045 61.300 0.039 0.000 1.293 12 I CB 1.693 39.729 38.000 0.060 0.000 1.403 12 I HN 0.360 nan 8.210 nan 0.000 0.484 13 G N 2.982 111.774 108.800 -0.015 0.000 2.818 13 G HA2 0.472 4.433 3.960 0.001 0.000 0.286 13 G HA3 0.472 4.433 3.960 0.001 0.000 0.286 13 G C 0.690 175.564 174.900 -0.043 0.000 1.364 13 G CA -0.335 44.736 45.100 -0.048 0.000 0.938 13 G HN 0.631 nan 8.290 nan 0.000 0.490 14 G N -0.569 108.195 108.800 -0.059 0.000 2.471 14 G HA2 0.053 4.014 3.960 0.001 0.000 0.219 14 G HA3 0.053 4.014 3.960 0.001 0.000 0.219 14 G C 1.448 176.314 174.900 -0.057 0.000 1.125 14 G CA 1.720 46.784 45.100 -0.060 0.000 0.775 14 G HN 0.529 nan 8.290 nan 0.000 0.548 15 S N -1.107 114.557 115.700 -0.059 0.000 2.566 15 S HA 0.251 4.722 4.470 0.001 0.000 0.234 15 S C 0.252 174.616 174.600 -0.394 0.000 1.075 15 S CA -0.045 58.043 58.200 -0.187 0.000 0.926 15 S CB 0.222 63.351 63.200 -0.118 0.000 0.811 15 S HN 0.516 nan 8.310 nan 0.000 0.518 16 H N -0.815 118.276 119.070 0.036 0.000 2.928 16 H HA 0.600 5.158 4.556 0.003 0.000 0.371 16 H C -1.234 174.138 175.328 0.074 0.000 1.186 16 H CA -0.688 55.395 56.048 0.058 0.000 1.134 16 H CB 1.487 31.284 29.762 0.058 0.000 1.824 16 H HN -0.092 nan 8.280 nan 0.000 0.554 17 V N 2.548 122.602 119.914 0.234 0.000 2.370 17 V HA 0.328 4.449 4.120 0.001 0.000 0.283 17 V C -0.376 175.843 176.094 0.209 0.000 1.023 17 V CA -0.699 61.725 62.300 0.206 0.000 0.857 17 V CB 1.029 32.980 31.823 0.212 0.000 0.985 17 V HN 0.618 nan 8.190 nan 0.000 0.443 18 K N 5.843 126.372 120.400 0.216 0.000 2.259 18 K HA 0.774 5.095 4.320 0.001 0.000 0.252 18 K C -0.782 176.016 176.600 0.331 0.000 0.936 18 K CA -0.619 55.825 56.287 0.262 0.000 0.810 18 K CB 2.616 35.330 32.500 0.356 0.000 1.143 18 K HN 0.743 nan 8.250 nan 0.000 0.427 19 I N -2.213 118.467 120.570 0.183 0.000 2.785 19 I HA 0.809 4.980 4.170 0.001 0.000 0.302 19 I C -0.430 175.519 176.117 -0.280 0.000 1.069 19 I CA -0.879 60.473 61.300 0.086 0.000 1.045 19 I CB 2.441 40.448 38.000 0.012 0.000 1.236 19 I HN 0.604 nan 8.210 nan 0.000 0.429 20 G N 4.121 112.716 108.800 -0.342 0.000 2.667 20 G HA2 0.618 4.578 3.960 0.001 0.000 0.298 20 G HA3 0.618 4.578 3.960 0.001 0.000 0.298 20 G C -2.157 172.773 174.900 0.049 0.000 1.377 20 G CA -0.673 44.158 45.100 -0.448 0.000 0.964 20 G HN 0.590 nan 8.290 nan 0.000 0.493 21 L N 2.048 123.286 121.223 0.024 0.000 2.296 21 L HA 0.472 4.812 4.340 0.001 0.000 0.286 21 L C 1.763 178.488 176.870 -0.242 0.000 1.023 21 L CA -0.124 54.701 54.840 -0.025 0.000 0.812 21 L CB 1.772 43.793 42.059 -0.063 0.000 1.223 21 L HN 0.669 nan 8.230 nan 0.000 0.421 22 S N 0.851 116.166 115.700 -0.641 0.000 2.400 22 S HA -0.190 4.281 4.470 0.001 0.000 0.232 22 S C 1.505 175.773 174.600 -0.554 0.000 1.025 22 S CA 1.489 58.938 58.200 -1.252 0.000 0.993 22 S CB -0.894 61.658 63.200 -1.081 0.000 0.808 22 S HN 0.861 nan 8.310 nan 0.000 0.478 23 T N 0.602 114.973 114.554 -0.305 0.000 2.857 23 T HA -0.040 4.310 4.350 0.001 0.000 0.266 23 T C 1.155 175.776 174.700 -0.132 0.000 1.048 23 T CA 1.259 63.251 62.100 -0.180 0.000 1.139 23 T CB -0.532 68.267 68.868 -0.115 0.000 0.874 23 T HN 0.710 nan 8.240 nan 0.000 0.455 24 D N -0.482 119.849 120.400 -0.116 0.000 2.520 24 D HA 0.305 4.946 4.640 0.001 0.000 0.223 24 D C 1.454 177.718 176.300 -0.059 0.000 1.186 24 D CA 0.172 54.128 54.000 -0.072 0.000 0.821 24 D CB -0.506 40.265 40.800 -0.050 0.000 1.072 24 D HN 0.515 nan 8.370 nan 0.000 0.518 25 G N 0.867 109.622 108.800 -0.074 0.000 2.166 25 G HA2 -0.388 3.573 3.960 0.001 0.000 0.260 25 G HA3 -0.388 3.573 3.960 0.001 0.000 0.260 25 G C 0.065 174.938 174.900 -0.046 0.000 0.986 25 G CA 0.455 45.548 45.100 -0.011 0.000 0.683 25 G HN 0.614 nan 8.290 nan 0.000 0.527 26 E N 0.473 120.634 120.200 -0.065 0.000 2.414 26 E HA 0.341 4.691 4.350 0.001 0.000 0.263 26 E C 0.216 176.726 176.600 -0.150 0.000 1.000 26 E CA 0.092 56.444 56.400 -0.080 0.000 0.914 26 E CB 0.286 29.952 29.700 -0.058 0.000 0.948 26 E HN 0.493 nan 8.360 nan 0.000 0.444 27 E N 3.939 124.044 120.200 -0.159 0.000 2.199 27 E HA 0.360 4.710 4.350 0.001 0.000 0.269 27 E C -1.043 175.485 176.600 -0.121 0.000 0.899 27 E CA -0.678 55.579 56.400 -0.238 0.000 0.772 27 E CB 1.058 30.614 29.700 -0.239 0.000 1.155 27 E HN 0.428 nan 8.360 nan 0.000 0.408 28 R N 2.400 122.840 120.500 -0.101 0.000 2.837 28 R HA 0.526 4.867 4.340 0.001 0.000 0.271 28 R C -0.969 175.339 176.300 0.014 0.000 0.993 28 R CA -1.004 55.079 56.100 -0.029 0.000 0.931 28 R CB 2.158 32.452 30.300 -0.011 0.000 1.206 28 R HN 0.565 nan 8.270 nan 0.000 0.474 29 K N -0.470 119.948 120.400 0.031 0.000 2.536 29 K HA 0.702 5.023 4.320 0.001 0.000 0.269 29 K C -1.630 175.036 176.600 0.110 0.000 0.965 29 K CA -0.886 55.443 56.287 0.071 0.000 0.860 29 K CB 2.521 35.024 32.500 0.006 0.000 1.423 29 K HN 0.285 nan 8.250 nan 0.000 0.438 30 V N 0.556 120.578 119.914 0.179 0.000 3.114 30 V HA 0.285 4.405 4.120 0.001 0.000 0.308 30 V C -1.274 174.968 176.094 0.247 0.000 1.168 30 V CA -0.758 61.657 62.300 0.190 0.000 1.015 30 V CB 2.321 34.220 31.823 0.128 0.000 1.050 30 V HN 0.933 nan 8.190 nan 0.000 0.433 31 E N 1.816 122.112 120.200 0.161 0.000 2.392 31 E HA 0.257 4.607 4.350 0.001 0.000 0.264 31 E C 0.365 176.975 176.600 0.016 0.000 1.024 31 E CA 0.514 56.908 56.400 -0.010 0.000 0.903 31 E CB 1.226 30.888 29.700 -0.064 0.000 0.963 31 E HN 0.827 nan 8.360 nan 0.000 0.432 32 S N 2.220 117.905 115.700 -0.024 0.000 2.650 32 S HA 0.512 4.982 4.470 0.001 0.000 0.182 32 S C 0.955 175.567 174.600 0.020 0.000 0.832 32 S CA 0.063 58.291 58.200 0.046 0.000 0.860 32 S CB -0.110 63.140 63.200 0.083 0.000 0.818 32 S HN 0.885 nan 8.310 nan 0.000 0.600 33 G N 0.478 109.269 108.800 -0.014 0.000 2.712 33 G HA2 0.267 4.228 3.960 0.001 0.000 0.683 33 G HA3 0.267 4.228 3.960 0.001 0.000 0.683 33 G C 0.390 175.300 174.900 0.017 0.000 1.320 33 G CA 0.395 45.486 45.100 -0.015 0.000 0.847 33 G HN 1.016 nan 8.290 nan 0.000 0.553 34 K N -1.205 119.199 120.400 0.007 0.000 2.362 34 K HA 0.421 4.741 4.320 0.001 0.000 0.200 34 K C 1.836 178.461 176.600 0.042 0.000 1.046 34 K CA 2.852 59.147 56.287 0.014 0.000 0.952 34 K CB -0.527 31.974 32.500 0.002 0.000 0.753 34 K HN 2.215 nan 8.250 nan 0.000 0.466 38 G N 0.585 108.324 108.800 -1.769 0.000 2.459 38 G HA2 -0.001 3.960 3.960 0.001 0.000 0.217 38 G HA3 -0.001 3.960 3.960 0.001 0.000 0.217 38 G C -0.829 173.441 174.900 -1.050 0.000 1.183 38 G CA 1.349 45.385 45.100 -1.773 0.000 0.776 38 G HN 0.668 nan 8.290 nan 0.000 0.552 39 P HA -0.002 nan 4.420 nan 0.000 0.216 39 P C 0.916 177.984 177.300 -0.386 0.000 1.150 39 P CA 0.772 63.435 63.100 -0.729 0.000 0.837 39 P CB 0.097 31.409 31.700 -0.646 0.000 0.786 43 A N 0.652 123.419 122.820 -0.088 0.000 1.902 43 A HA 0.016 4.337 4.320 0.001 0.000 0.217 43 A C 2.228 179.832 177.584 0.034 0.000 1.181 43 A CA 2.844 54.866 52.037 -0.026 0.000 0.623 43 A CB -0.648 18.327 19.000 -0.042 0.000 0.818 43 A HN 0.975 nan 8.150 nan 0.000 0.443 44 A N -0.616 122.229 122.820 0.042 0.000 1.877 44 A HA -0.012 4.309 4.320 0.001 0.000 0.216 44 A C 2.252 179.908 177.584 0.120 0.000 1.186 44 A CA 1.864 53.947 52.037 0.077 0.000 0.620 44 A CB -0.957 18.093 19.000 0.082 0.000 0.822 44 A HN 0.392 nan 8.150 nan 0.000 0.443 45 V N -0.330 119.687 119.914 0.171 0.000 2.307 45 V HA -0.218 3.902 4.120 0.001 0.000 0.245 45 V C 2.754 178.989 176.094 0.234 0.000 1.045 45 V CA 2.465 64.901 62.300 0.228 0.000 1.024 45 V CB -1.265 30.783 31.823 0.374 0.000 0.651 45 V HN 0.608 nan 8.190 nan 0.000 0.449 46 T N 0.253 114.968 114.554 0.268 0.000 2.720 46 T HA -0.034 4.317 4.350 0.001 0.000 0.268 46 T C 1.097 175.907 174.700 0.183 0.000 1.037 46 T CA 1.114 63.377 62.100 0.272 0.000 1.144 46 T CB -0.317 68.680 68.868 0.216 0.000 0.864 46 T HN 0.601 nan 8.240 nan 0.000 0.444 50 K N 0.752 121.239 120.400 0.145 0.000 2.113 50 K HA -0.067 4.254 4.320 0.001 0.000 0.208 50 K C 0.758 177.412 176.600 0.090 0.000 1.047 50 K CA 2.063 58.420 56.287 0.116 0.000 0.928 50 K CB -0.866 31.681 32.500 0.078 0.000 0.716 50 K HN 0.921 nan 8.250 nan 0.000 0.446 54 Y N 0.255 120.517 120.300 -0.065 0.000 2.492 54 Y HA 0.755 5.306 4.550 0.000 0.000 0.346 54 Y C -0.001 175.828 175.900 -0.119 0.000 0.997 54 Y CA -1.309 56.733 58.100 -0.097 0.000 1.025 54 Y CB 1.108 39.513 38.460 -0.091 0.000 1.263 54 Y HN 0.312 nan 8.280 nan 0.000 0.454 55 D N 1.611 121.979 120.400 -0.054 0.000 2.259 55 D HA 0.047 4.687 4.640 0.001 0.000 0.216 55 D C 0.369 176.551 176.300 -0.196 0.000 0.961 55 D CA 1.517 55.425 54.000 -0.152 0.000 0.878 55 D CB 0.835 41.525 40.800 -0.184 0.000 1.009 55 D HN 0.453 nan 8.370 nan 0.000 0.490 56 V N -1.706 118.046 119.914 -0.271 0.000 3.130 56 V HA 0.615 4.736 4.120 0.001 0.000 0.310 56 V C -0.819 175.120 176.094 -0.259 0.000 1.158 56 V CA -1.079 60.944 62.300 -0.463 0.000 1.029 56 V CB 2.664 33.667 31.823 -1.366 0.000 1.057 56 V HN -0.142 nan 8.190 nan 0.000 0.436 57 I N 1.613 122.105 120.570 -0.130 0.000 2.509 57 I HA 0.855 5.026 4.170 0.001 0.000 0.293 57 I C 0.328 176.617 176.117 0.288 0.000 1.020 57 I CA -0.552 60.726 61.300 -0.037 0.000 1.088 57 I CB 1.915 39.744 38.000 -0.285 0.000 1.267 57 I HN 1.083 nan 8.210 nan 0.000 0.430 61 Y N 5.153 125.393 120.300 -0.099 0.000 2.320 61 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 61 Y C -1.993 173.817 175.900 -0.151 0.000 1.055 61 Y CA -2.761 55.260 58.100 -0.133 0.000 1.143 61 Y CB 2.449 40.839 38.460 -0.116 0.000 1.193 61 Y HN 0.328 nan 8.280 nan 0.000 0.477 62 P HA 0.279 nan 4.420 nan 0.000 0.220 62 P C -0.369 176.548 177.300 -0.638 0.000 1.806 62 P CA 0.516 63.290 63.100 -0.543 0.000 0.976 62 P CB -0.099 31.310 31.700 -0.485 0.000 1.952 63 G N 1.828 110.386 108.800 -0.404 0.000 2.349 63 G HA2 0.353 4.313 3.960 0.001 0.000 0.294 63 G HA3 0.353 4.313 3.960 0.001 0.000 0.294 63 G C -3.560 171.416 174.900 0.127 0.000 1.380 63 G CA -0.962 44.055 45.100 -0.138 0.000 0.811 63 G HN -0.128 nan 8.290 nan 0.000 0.519 64 P HA 0.484 nan 4.420 nan 0.000 0.276 64 P C -0.568 176.797 177.300 0.108 0.000 1.230 64 P CA -0.180 62.972 63.100 0.086 0.000 0.776 64 P CB 1.733 33.457 31.700 0.041 0.000 0.888 65 V N 3.706 123.646 119.914 0.043 0.000 2.789 65 V HA 0.412 4.533 4.120 0.001 0.000 0.311 65 V C -0.030 176.039 176.094 -0.042 0.000 1.073 65 V CA -0.776 61.518 62.300 -0.010 0.000 0.921 65 V CB 2.546 34.353 31.823 -0.026 0.000 1.009 65 V HN 0.256 nan 8.190 nan 0.000 0.426 66 V N 3.737 123.629 119.914 -0.037 0.000 2.483 66 V HA 0.496 4.617 4.120 0.001 0.000 0.297 66 V C 0.061 176.159 176.094 0.007 0.000 1.027 66 V CA -0.656 61.608 62.300 -0.059 0.000 0.855 66 V CB 1.308 33.134 31.823 0.006 0.000 0.995 66 V HN 1.016 nan 8.190 nan 0.000 0.424 67 H N 5.955 125.006 119.070 -0.030 0.000 2.506 67 H HA -0.169 4.388 4.556 0.001 0.000 0.323 67 H C 1.129 176.438 175.328 -0.031 0.000 1.076 67 H CA 0.996 57.024 56.048 -0.034 0.000 1.108 67 H CB -0.899 28.849 29.762 -0.023 0.000 1.569 67 H HN 0.984 nan 8.280 nan 0.000 0.399 68 N N -1.348 117.368 118.700 0.026 0.000 2.828 68 N HA -0.173 4.568 4.740 0.001 0.000 0.248 68 N C -0.536 174.982 175.510 0.013 0.000 1.044 68 N CA 1.183 54.236 53.050 0.005 0.000 0.851 68 N CB -0.255 38.245 38.487 0.021 0.000 1.136 68 N HN 0.445 nan 8.380 nan 0.000 0.572 69 K N 0.461 120.870 120.400 0.015 0.000 2.413 69 K HA 0.454 4.774 4.320 0.001 0.000 0.257 69 K C -2.600 173.970 176.600 -0.050 0.000 0.946 69 K CA -1.690 54.609 56.287 0.020 0.000 0.823 69 K CB 1.919 34.455 32.500 0.060 0.000 1.109 69 K HN -0.152 nan 8.250 nan 0.000 0.427 70 P HA -0.016 nan 4.420 nan 0.000 0.264 70 P C 0.500 177.784 177.300 -0.027 0.000 1.193 70 P CA -0.181 62.762 63.100 -0.261 0.000 0.763 70 P CB 0.528 31.900 31.700 -0.548 0.000 0.810 71 L N 3.576 124.816 121.223 0.029 0.000 2.354 71 L HA 0.240 4.581 4.340 0.001 0.000 0.212 71 L C 0.759 177.678 176.870 0.083 0.000 1.091 71 L CA 1.239 56.112 54.840 0.056 0.000 0.828 71 L CB -0.125 41.959 42.059 0.041 0.000 0.973 71 L HN 0.252 nan 8.230 nan 0.000 0.461 72 R N 0.030 120.610 120.500 0.133 0.000 2.740 72 R HA 0.268 4.608 4.340 0.001 0.000 0.273 72 R C -0.838 175.581 176.300 0.197 0.000 0.998 72 R CA -0.700 55.474 56.100 0.124 0.000 0.900 72 R CB 1.343 31.684 30.300 0.070 0.000 1.223 72 R HN -0.063 nan 8.270 nan 0.000 0.466 73 E N 2.723 123.017 120.200 0.157 0.000 2.418 73 E HA 0.152 4.503 4.350 0.001 0.000 0.261 73 E C -2.198 174.402 176.600 -0.001 0.000 1.070 73 E CA -1.664 54.833 56.400 0.163 0.000 0.931 73 E CB 0.443 30.238 29.700 0.158 0.000 0.954 73 E HN 0.379 nan 8.360 nan 0.000 0.439 74 P HA 0.007 nan 4.420 nan 0.000 0.271 74 P C 0.932 178.109 177.300 -0.205 0.000 1.216 74 P CA -0.063 62.801 63.100 -0.393 0.000 0.771 74 P CB 0.594 31.843 31.700 -0.752 0.000 0.864 75 V N 2.217 122.029 119.914 -0.171 0.000 2.392 75 V HA -0.196 3.925 4.120 0.001 0.000 0.249 75 V C 1.377 177.420 176.094 -0.086 0.000 1.059 75 V CA 1.842 64.084 62.300 -0.096 0.000 1.051 75 V CB -0.857 30.921 31.823 -0.076 0.000 0.658 75 V HN 0.601 nan 8.190 nan 0.000 0.455 76 N N -0.546 118.081 118.700 -0.122 0.000 2.214 76 N HA 0.352 5.092 4.740 0.001 0.000 0.214 76 N C -0.047 175.419 175.510 -0.073 0.000 1.132 76 N CA 0.151 53.148 53.050 -0.087 0.000 0.856 76 N CB 1.184 39.617 38.487 -0.089 0.000 1.020 76 N HN 0.375 nan 8.380 nan 0.000 0.509 77 L N -1.553 119.621 121.223 -0.082 0.000 2.170 77 L HA 0.636 4.976 4.340 0.001 0.000 0.247 77 L C 1.198 178.128 176.870 0.101 0.000 1.078 77 L CA -1.181 53.667 54.840 0.013 0.000 0.936 77 L CB 0.507 42.560 42.059 -0.010 0.000 1.528 77 L HN -0.126 nan 8.230 nan 0.000 0.455 78 G N -1.070 107.884 108.800 0.256 0.000 2.494 78 G HA2 0.404 4.365 3.960 0.001 0.000 0.270 78 G HA3 0.404 4.365 3.960 0.001 0.000 0.270 78 G C -0.467 174.654 174.900 0.369 0.000 1.423 78 G CA -0.284 44.964 45.100 0.246 0.000 1.055 78 G HN 0.565 nan 8.290 nan 0.000 0.536 79 E N -1.900 118.455 120.200 0.257 0.000 2.803 79 E HA 0.470 4.820 4.350 0.001 0.000 0.250 79 E C 0.813 177.515 176.600 0.171 0.000 1.102 79 E CA -0.282 56.279 56.400 0.270 0.000 1.017 79 E CB 0.933 30.715 29.700 0.136 0.000 1.346 79 E HN 0.899 nan 8.360 nan 0.000 0.532 80 G N -0.179 108.681 108.800 0.099 0.000 2.143 80 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 80 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 80 G C 0.161 174.981 174.900 -0.133 0.000 0.991 80 G CA 0.718 45.767 45.100 -0.085 0.000 0.689 80 G HN 0.543 nan 8.290 nan 0.000 0.522 81 W N -0.542 120.803 121.300 0.075 0.000 2.630 81 W HA 0.462 5.123 4.660 0.000 0.000 0.271 81 W C 1.367 178.019 176.519 0.221 0.000 1.244 81 W CA 0.308 57.783 57.345 0.217 0.000 1.353 81 W CB 0.007 29.692 29.460 0.374 0.000 1.080 81 W HN 0.169 nan 8.180 nan 0.000 0.594 82 V N 1.644 121.777 119.914 0.364 0.000 2.530 82 V HA 0.447 4.567 4.120 0.001 0.000 0.282 82 V C 1.168 177.369 176.094 0.179 0.000 1.048 82 V CA 1.045 63.486 62.300 0.236 0.000 0.997 82 V CB 0.323 32.253 31.823 0.179 0.000 0.987 82 V HN 0.535 nan 8.190 nan 0.000 0.477 83 G N 3.819 112.715 108.800 0.160 0.000 2.176 83 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 83 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 83 G C -0.044 174.907 174.900 0.084 0.000 0.979 83 G CA 0.284 45.447 45.100 0.106 0.000 0.641 83 G HN 0.811 nan 8.290 nan 0.000 0.530 84 Y N 1.791 122.032 120.300 -0.098 0.000 2.309 84 Y HA 0.515 5.066 4.550 0.001 0.000 0.327 84 Y C 0.353 176.021 175.900 -0.388 0.000 1.172 84 Y CA -1.017 56.885 58.100 -0.330 0.000 1.280 84 Y CB 1.260 39.363 38.460 -0.595 0.000 1.234 84 Y HN 0.099 nan 8.280 nan 0.000 0.512 85 D N 4.622 124.443 120.400 -0.965 0.000 2.558 85 D HA 0.025 4.665 4.640 0.001 0.000 0.221 85 D C 0.197 176.056 176.300 -0.735 0.000 1.143 85 D CA 0.209 53.832 54.000 -0.627 0.000 1.010 85 D CB -0.470 40.075 40.800 -0.426 0.000 1.068 85 D HN 0.565 nan 8.370 nan 0.000 0.511 86 Y N 1.243 121.392 120.300 -0.251 0.000 2.165 86 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 86 Y C 2.331 178.304 175.900 0.122 0.000 1.155 86 Y CA 1.564 59.663 58.100 -0.002 0.000 1.164 86 Y CB -0.245 38.366 38.460 0.252 0.000 0.978 86 Y HN 0.437 nan 8.280 nan 0.000 0.513 87 E N -0.114 120.228 120.200 0.236 0.000 2.051 87 E HA -0.159 4.192 4.350 0.001 0.000 0.192 87 E C 2.564 179.239 176.600 0.124 0.000 0.991 87 E CA 1.230 57.761 56.400 0.217 0.000 0.799 87 E CB -0.571 29.225 29.700 0.159 0.000 0.748 87 E HN 0.455 nan 8.360 nan 0.000 0.449 88 G N 0.573 109.372 108.800 -0.000 0.000 2.418 88 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 88 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 88 G C 1.664 176.529 174.900 -0.057 0.000 1.158 88 G CA 0.926 46.000 45.100 -0.044 0.000 0.771 88 G HN 0.429 nan 8.290 nan 0.000 0.545 89 A N 0.224 122.953 122.820 -0.152 0.000 1.898 89 A HA 0.182 4.502 4.320 0.001 0.000 0.216 89 A C 2.107 179.633 177.584 -0.096 0.000 1.181 89 A CA 1.202 53.132 52.037 -0.177 0.000 0.620 89 A CB -0.452 18.360 19.000 -0.312 0.000 0.819 89 A HN 0.277 nan 8.150 nan 0.000 0.442 90 F N -0.498 119.506 119.950 0.090 0.000 2.456 90 F HA 0.251 4.779 4.527 0.001 0.000 0.298 90 F C 2.031 177.887 175.800 0.093 0.000 1.104 90 F CA 0.628 58.710 58.000 0.136 0.000 1.435 90 F CB -0.392 38.726 39.000 0.196 0.000 1.078 90 F HN 0.381 nan 8.300 nan 0.000 0.546 91 G N 0.835 109.769 108.800 0.224 0.000 2.179 91 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 91 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 91 G C 0.179 175.144 174.900 0.108 0.000 1.010 91 G CA 0.030 45.203 45.100 0.122 0.000 0.736 91 G HN 0.260 nan 8.290 nan 0.000 0.513 92 R N -1.106 119.492 120.500 0.162 0.000 2.739 92 R HA 0.459 4.800 4.340 0.001 0.000 0.271 92 R C -3.099 173.273 176.300 0.120 0.000 1.010 92 R CA -2.102 54.054 56.100 0.093 0.000 0.897 92 R CB 0.983 31.332 30.300 0.081 0.000 1.236 92 R HN -0.016 nan 8.270 nan 0.000 0.466 93 P HA 0.117 nan 4.420 nan 0.000 0.268 93 P C -0.637 176.831 177.300 0.280 0.000 1.205 93 P CA -0.149 63.061 63.100 0.183 0.000 0.771 93 P CB 0.560 32.363 31.700 0.171 0.000 0.858 94 V N 4.812 124.950 119.914 0.374 0.000 2.577 94 V HA 0.425 4.545 4.120 0.001 0.000 0.303 94 V C 0.185 176.469 176.094 0.317 0.000 1.042 94 V CA -0.617 61.894 62.300 0.351 0.000 0.872 94 V CB 1.972 33.969 31.823 0.290 0.000 0.998 94 V HN 0.434 nan 8.190 nan 0.000 0.423 95 R N 4.442 125.113 120.500 0.285 0.000 2.514 95 R HA 0.787 5.128 4.340 0.001 0.000 0.301 95 R C -1.249 175.055 176.300 0.006 0.000 0.962 95 R CA -0.623 55.477 56.100 -0.000 0.000 0.882 95 R CB 2.240 32.339 30.300 -0.334 0.000 1.143 95 R HN 0.607 nan 8.270 nan 0.000 0.452 96 I N 3.313 123.858 120.570 -0.043 0.000 2.498 96 I HA 0.428 4.598 4.170 0.001 0.000 0.290 96 I C -0.320 175.757 176.117 -0.067 0.000 1.032 96 I CA -1.125 60.141 61.300 -0.057 0.000 1.073 96 I CB 2.007 39.940 38.000 -0.113 0.000 1.251 96 I HN 0.344 nan 8.210 nan 0.000 0.426 97 V N 2.010 121.893 119.914 -0.051 0.000 3.130 97 V HA 0.526 4.646 4.120 0.001 0.000 0.310 97 V C -0.265 175.823 176.094 -0.010 0.000 1.158 97 V CA -0.943 61.324 62.300 -0.055 0.000 1.029 97 V CB 1.851 33.620 31.823 -0.091 0.000 1.057 97 V HN 0.871 nan 8.190 nan 0.000 0.436 98 N N 1.677 120.373 118.700 -0.008 0.000 2.395 98 N HA -0.079 4.662 4.740 0.001 0.000 0.246 98 N C 0.746 176.230 175.510 -0.044 0.000 1.246 98 N CA 0.676 53.730 53.050 0.007 0.000 0.879 98 N CB 1.296 39.780 38.487 -0.005 0.000 1.098 98 N HN 1.015 nan 8.380 nan 0.000 0.444 99 D N 3.369 123.737 120.400 -0.054 0.000 2.123 99 D HA -0.201 4.440 4.640 0.001 0.000 0.196 99 D C 1.618 177.851 176.300 -0.112 0.000 0.992 99 D CA 1.853 55.799 54.000 -0.091 0.000 0.833 99 D CB -0.769 39.972 40.800 -0.098 0.000 0.954 99 D HN 0.561 nan 8.370 nan 0.000 0.455 100 A N 0.219 123.008 122.820 -0.051 0.000 1.933 100 A HA 0.041 4.362 4.320 0.001 0.000 0.218 100 A C 1.379 178.832 177.584 -0.217 0.000 1.175 100 A CA 0.630 52.665 52.037 -0.005 0.000 0.628 100 A CB -0.772 18.332 19.000 0.173 0.000 0.814 100 A HN 0.332 nan 8.150 nan 0.000 0.444 104 A N 1.561 123.776 122.820 -1.008 0.000 1.883 104 A HA -0.136 4.185 4.320 0.001 0.000 0.217 104 A C 1.964 179.392 177.584 -0.261 0.000 1.186 104 A CA 1.581 53.237 52.037 -0.636 0.000 0.624 104 A CB -0.682 18.091 19.000 -0.378 0.000 0.822 104 A HN 0.322 nan 8.150 nan 0.000 0.444 105 I N -0.324 120.098 120.570 -0.247 0.000 2.208 105 I HA -0.231 3.940 4.170 0.001 0.000 0.245 105 I C 2.580 178.661 176.117 -0.061 0.000 1.097 105 I CA 1.242 62.457 61.300 -0.142 0.000 1.363 105 I CB -0.492 37.421 38.000 -0.145 0.000 1.051 105 I HN 0.416 nan 8.210 nan 0.000 0.413 106 G N -0.722 108.006 108.800 -0.120 0.000 2.484 106 G HA2 -0.130 3.831 3.960 0.001 0.000 0.218 106 G HA3 -0.130 3.831 3.960 0.001 0.000 0.218 106 G C 1.618 176.510 174.900 -0.014 0.000 1.130 106 G CA 0.591 45.649 45.100 -0.070 0.000 0.784 106 G HN 0.362 nan 8.290 nan 0.000 0.543 107 S N -1.001 114.691 115.700 -0.014 0.000 2.524 107 S HA 0.182 4.652 4.470 0.001 0.000 0.216 107 S C 0.348 175.020 174.600 0.119 0.000 0.987 107 S CA -0.660 57.573 58.200 0.055 0.000 0.909 107 S CB 0.003 63.255 63.200 0.087 0.000 0.781 107 S HN 0.387 nan 8.310 nan 0.000 0.521 108 Y N 3.535 123.823 120.300 -0.019 0.000 2.442 108 Y HA 0.223 4.774 4.550 0.001 0.000 0.330 108 Y C 0.536 176.440 175.900 0.006 0.000 1.129 108 Y CA -0.482 57.616 58.100 -0.003 0.000 1.365 108 Y CB 0.246 38.696 38.460 -0.018 0.000 1.233 108 Y HN -0.006 nan 8.280 nan 0.000 0.529 109 N N 3.928 122.335 118.700 -0.489 0.000 2.299 109 N HA 0.295 5.036 4.740 0.001 0.000 0.246 109 N C -0.364 174.769 175.510 -0.627 0.000 1.254 109 N CA 0.578 53.373 53.050 -0.424 0.000 0.879 109 N CB 0.855 39.226 38.487 -0.193 0.000 1.214 109 N HN 0.933 nan 8.380 nan 0.000 0.510 110 G N -0.577 107.398 108.800 -1.375 0.000 2.619 110 G HA2 0.372 4.332 3.960 0.001 0.000 0.686 110 G HA3 0.372 4.332 3.960 0.001 0.000 0.686 110 G C 0.091 174.767 174.900 -0.373 0.000 1.256 110 G CA -0.213 44.413 45.100 -0.789 0.000 0.826 110 G HN 0.654 nan 8.290 nan 0.000 0.619 111 G N -0.179 108.606 108.800 -0.025 0.000 2.642 111 G HA2 0.153 4.113 3.960 0.001 0.000 0.231 111 G HA3 0.153 4.113 3.960 0.001 0.000 0.231 111 G C 0.240 175.260 174.900 0.201 0.000 1.338 111 G CA 0.775 45.916 45.100 0.069 0.000 0.883 111 G HN 1.345 nan 8.290 nan 0.000 0.570 115 F N 5.560 125.497 119.950 -0.021 0.000 2.458 115 F HA 0.811 5.338 4.527 0.001 0.000 0.336 115 F C -1.581 174.196 175.800 -0.038 0.000 1.114 115 F CA -0.700 57.286 58.000 -0.023 0.000 0.987 115 F CB 1.584 40.569 39.000 -0.026 0.000 1.130 115 F HN 0.536 nan 8.300 nan 0.000 0.458 116 L N 5.517 126.218 121.223 -0.870 0.000 2.356 116 L HA 0.731 5.072 4.340 0.001 0.000 0.277 116 L C -0.398 175.912 176.870 -0.933 0.000 0.996 116 L CA -0.313 54.154 54.840 -0.621 0.000 0.822 116 L CB 1.743 43.589 42.059 -0.355 0.000 1.256 116 L HN 0.734 nan 8.230 nan 0.000 0.413 117 G N 5.939 114.480 108.800 -0.432 0.000 2.384 117 G HA2 0.536 4.496 3.960 0.001 0.000 0.316 117 G HA3 0.536 4.496 3.960 0.001 0.000 0.316 117 G C -1.017 173.850 174.900 -0.055 0.000 1.160 117 G CA -0.447 44.567 45.100 -0.144 0.000 0.936 117 G HN 0.524 nan 8.290 nan 0.000 0.455 118 L N 3.594 124.801 121.223 -0.026 0.000 2.264 118 L HA 0.617 4.957 4.340 0.001 0.000 0.287 118 L C 0.912 177.837 176.870 0.092 0.000 1.039 118 L CA -0.333 54.550 54.840 0.071 0.000 0.829 118 L CB 1.191 43.338 42.059 0.147 0.000 1.211 118 L HN 0.690 nan 8.230 nan 0.000 0.427 119 G N 0.727 109.569 108.800 0.070 0.000 3.265 119 G HA2 0.162 4.123 3.960 0.001 0.000 0.171 119 G HA3 0.162 4.123 3.960 0.001 0.000 0.171 119 G C 0.607 175.522 174.900 0.024 0.000 1.110 119 G CA 0.195 45.318 45.100 0.039 0.000 0.855 119 G HN 0.317 nan 8.290 nan 0.000 0.658 120 T N 0.381 114.935 114.554 -0.000 0.000 2.699 120 T HA 0.130 4.481 4.350 0.001 0.000 0.268 120 T C 1.200 175.906 174.700 0.010 0.000 1.036 120 T CA 1.844 63.939 62.100 -0.008 0.000 1.147 120 T CB -0.438 68.415 68.868 -0.025 0.000 0.862 120 T HN 0.771 nan 8.240 nan 0.000 0.446 121 G N -0.307 108.500 108.800 0.011 0.000 3.251 121 G HA2 0.604 4.565 3.960 0.001 0.000 0.248 121 G HA3 0.604 4.565 3.960 0.001 0.000 0.248 121 G C -1.823 173.094 174.900 0.029 0.000 1.320 121 G CA -0.742 44.371 45.100 0.023 0.000 0.982 121 G HN 0.250 nan 8.290 nan 0.000 0.575 122 L N 0.916 122.153 121.223 0.023 0.000 2.319 122 L HA 0.781 5.122 4.340 0.001 0.000 0.281 122 L C 0.358 177.226 176.870 -0.003 0.000 1.005 122 L CA -0.364 54.480 54.840 0.007 0.000 0.828 122 L CB 1.095 43.157 42.059 0.005 0.000 1.227 122 L HN 0.728 nan 8.230 nan 0.000 0.415 123 G N 3.271 112.072 108.800 0.002 0.000 2.489 123 G HA2 0.883 4.844 3.960 0.001 0.000 0.327 123 G HA3 0.883 4.844 3.960 0.001 0.000 0.327 123 G C -1.584 173.331 174.900 0.026 0.000 1.189 123 G CA -0.185 44.930 45.100 0.026 0.000 0.962 123 G HN 1.036 nan 8.290 nan 0.000 0.486 124 A N -0.964 121.887 122.820 0.051 0.000 2.604 124 A HA 1.008 5.329 4.320 0.001 0.000 0.295 124 A C -0.420 177.220 177.584 0.094 0.000 1.067 124 A CA 0.122 52.198 52.037 0.065 0.000 0.683 124 A CB 1.393 20.366 19.000 -0.046 0.000 1.281 124 A HN 2.355 nan 8.150 nan 0.000 0.407 128 V N 5.092 124.947 119.914 -0.099 0.000 2.483 128 V HA 0.408 4.529 4.120 0.001 0.000 0.297 128 V C 0.108 176.217 176.094 0.025 0.000 1.027 128 V CA -0.532 61.776 62.300 0.014 0.000 0.855 128 V CB 1.678 33.506 31.823 0.009 0.000 0.995 128 V HN 0.826 nan 8.190 nan 0.000 0.424 129 E N 4.051 124.326 120.200 0.125 0.000 2.210 129 E HA -0.279 4.071 4.350 0.001 0.000 0.201 129 E C 0.756 177.406 176.600 0.085 0.000 1.339 129 E CA 1.103 57.578 56.400 0.126 0.000 0.699 129 E CB -1.223 28.518 29.700 0.067 0.000 1.126 129 E HN 1.059 nan 8.360 nan 0.000 0.355 130 N N -2.931 115.825 118.700 0.093 0.000 2.936 130 N HA -0.229 4.512 4.740 0.001 0.000 0.236 130 N C -0.357 175.072 175.510 -0.135 0.000 0.930 130 N CA 0.943 53.981 53.050 -0.021 0.000 0.966 130 N CB -0.566 37.969 38.487 0.080 0.000 1.090 130 N HN 0.150 nan 8.380 nan 0.000 0.592 131 V N 0.825 120.659 119.914 -0.134 0.000 2.348 131 V HA 0.667 4.788 4.120 0.001 0.000 0.270 131 V C 0.454 176.444 176.094 -0.175 0.000 1.037 131 V CA -0.366 61.861 62.300 -0.122 0.000 0.872 131 V CB 1.189 32.969 31.823 -0.071 0.000 1.002 131 V HN 0.275 nan 8.190 nan 0.000 0.464 132 A N 5.377 128.086 122.820 -0.185 0.000 2.290 132 A HA 0.739 5.060 4.320 0.001 0.000 0.310 132 A C -0.227 177.274 177.584 -0.139 0.000 1.202 132 A CA -0.507 51.413 52.037 -0.195 0.000 0.837 132 A CB 0.676 19.547 19.000 -0.214 0.000 1.139 132 A HN 0.803 nan 8.150 nan 0.000 0.509 133 Q N 2.621 122.351 119.800 -0.118 0.000 2.321 133 Q HA 0.437 4.778 4.340 0.001 0.000 0.270 133 Q C -2.416 173.538 176.000 -0.077 0.000 1.032 133 Q CA -1.807 53.941 55.803 -0.091 0.000 0.784 133 Q CB 2.651 31.346 28.738 -0.072 0.000 1.264 133 Q HN 0.671 nan 8.270 nan 0.000 0.448 137 I N -1.302 119.210 120.570 -0.096 0.000 4.070 137 I HA 0.340 4.511 4.170 0.001 0.000 0.328 137 I C 1.768 177.749 176.117 -0.226 0.000 1.298 137 I CA 0.209 61.323 61.300 -0.310 0.000 1.173 137 I CB 0.439 38.136 38.000 -0.505 0.000 1.051 137 I HN 0.279 nan 8.210 nan 0.000 0.409 138 A N 2.807 125.615 122.820 -0.021 0.000 1.940 138 A HA -0.256 4.065 4.320 0.001 0.000 0.219 138 A C 2.329 179.984 177.584 0.118 0.000 1.176 138 A CA 2.221 54.298 52.037 0.066 0.000 0.631 138 A CB -1.261 17.792 19.000 0.087 0.000 0.814 138 A HN 0.799 nan 8.150 nan 0.000 0.446 139 H N -1.181 117.920 119.070 0.051 0.000 2.548 139 H HA 0.313 4.870 4.556 0.001 0.000 0.265 139 H C 0.424 175.817 175.328 0.109 0.000 0.969 139 H CA -0.142 55.947 56.048 0.068 0.000 1.155 139 H CB -0.751 29.034 29.762 0.037 0.000 1.394 139 H HN 0.362 nan 8.280 nan 0.000 0.570 140 L N 3.484 124.519 121.223 -0.312 0.000 2.439 140 L HA 0.212 4.553 4.340 0.001 0.000 0.269 140 L C -1.971 175.021 176.870 0.204 0.000 1.179 140 L CA -1.911 52.854 54.840 -0.125 0.000 0.828 140 L CB 0.697 42.681 42.059 -0.125 0.000 1.106 140 L HN 0.063 nan 8.230 nan 0.000 0.467 141 P HA -0.017 nan 4.420 nan 0.000 0.276 141 P C -0.749 176.618 177.300 0.111 0.000 1.230 141 P CA 0.082 63.257 63.100 0.125 0.000 0.776 141 P CB 1.060 32.796 31.700 0.061 0.000 0.888 142 Y N 3.972 124.198 120.300 -0.122 0.000 2.583 142 Y HA 0.172 4.723 4.550 0.002 0.000 0.270 142 Y C 0.684 176.466 175.900 -0.197 0.000 1.113 142 Y CA 0.928 58.800 58.100 -0.380 0.000 1.307 142 Y CB 0.676 38.835 38.460 -0.502 0.000 1.369 142 Y HN 0.442 nan 8.280 nan 0.000 0.506 143 R N -0.285 120.154 120.500 -0.102 0.000 2.687 143 R HA 0.353 4.694 4.340 0.001 0.000 0.265 143 R C -0.698 175.644 176.300 0.069 0.000 1.048 143 R CA -0.627 55.375 56.100 -0.163 0.000 0.884 143 R CB -0.020 30.026 30.300 -0.424 0.000 1.258 143 R HN 0.267 nan 8.270 nan 0.000 0.469 144 K N 0.375 120.785 120.400 0.016 0.000 3.077 144 K HA -0.243 4.078 4.320 0.001 0.000 0.264 144 K C 0.997 177.626 176.600 0.050 0.000 1.008 144 K CA 1.236 57.556 56.287 0.055 0.000 0.740 144 K CB -1.827 30.744 32.500 0.119 0.000 1.273 144 K HN 2.087 nan 8.250 nan 0.000 0.477 145 G N -1.849 106.964 108.800 0.022 0.000 2.166 145 G HA2 -0.381 3.580 3.960 0.001 0.000 0.260 145 G HA3 -0.381 3.580 3.960 0.001 0.000 0.260 145 G C 0.095 174.978 174.900 -0.028 0.000 0.986 145 G CA 1.185 46.284 45.100 -0.001 0.000 0.683 145 G HN 0.793 nan 8.290 nan 0.000 0.527 146 K N -0.135 120.275 120.400 0.017 0.000 2.208 146 K HA 0.919 5.240 4.320 0.001 0.000 0.247 146 K C 0.688 177.349 176.600 0.101 0.000 0.953 146 K CA 0.378 56.623 56.287 -0.069 0.000 0.837 146 K CB 0.933 33.384 32.500 -0.082 0.000 1.131 146 K HN 1.326 nan 8.250 nan 0.000 0.431 147 T N -2.002 112.596 114.554 0.074 0.000 2.847 147 T HA 0.311 4.661 4.350 0.001 0.000 0.279 147 T C 0.930 175.783 174.700 0.255 0.000 0.984 147 T CA -0.151 62.056 62.100 0.178 0.000 0.988 147 T CB 0.254 69.209 68.868 0.146 0.000 1.040 147 T HN 0.434 nan 8.240 nan 0.000 0.528 148 Y N 0.158 120.528 120.300 0.117 0.000 2.114 148 Y HA -0.120 4.430 4.550 0.001 0.000 0.282 148 Y C 2.850 178.720 175.900 -0.050 0.000 1.165 148 Y CA 2.202 60.279 58.100 -0.038 0.000 1.148 148 Y CB -0.305 38.108 38.460 -0.079 0.000 0.972 148 Y HN 0.880 nan 8.280 nan 0.000 0.504 149 E N -1.109 119.196 120.200 0.176 0.000 2.150 149 E HA -0.271 4.080 4.350 0.001 0.000 0.193 149 E C 1.983 178.629 176.600 0.076 0.000 0.985 149 E CA 0.960 57.421 56.400 0.100 0.000 0.814 149 E CB -0.206 29.551 29.700 0.095 0.000 0.752 149 E HN 0.548 nan 8.360 nan 0.000 0.466 150 H N -0.571 118.474 119.070 -0.041 0.000 2.325 150 H HA -0.234 4.322 4.556 0.001 0.000 0.293 150 H C 1.188 176.366 175.328 -0.250 0.000 1.106 150 H CA 2.487 58.443 56.048 -0.154 0.000 1.247 150 H CB -0.272 29.320 29.762 -0.285 0.000 1.359 150 H HN 0.302 nan 8.280 nan 0.000 0.488 151 Y N -1.165 119.005 120.300 -0.217 0.000 2.523 151 Y HA 0.076 4.627 4.550 0.001 0.000 0.279 151 Y C 2.005 177.441 175.900 -0.773 0.000 1.139 151 Y CA 0.732 58.403 58.100 -0.715 0.000 1.296 151 Y CB 0.656 38.760 38.460 -0.593 0.000 1.045 151 Y HN 0.267 nan 8.280 nan 0.000 0.538 152 V N -3.530 116.275 119.914 -0.181 0.000 3.346 152 V HA 0.301 4.422 4.120 0.001 0.000 0.309 152 V C 0.630 176.934 176.094 0.350 0.000 1.457 152 V CA -0.173 62.122 62.300 -0.008 0.000 1.069 152 V CB -0.621 31.110 31.823 -0.153 0.000 0.944 152 V HN 0.150 nan 8.190 nan 0.000 0.449 153 S N 0.173 115.998 115.700 0.208 0.000 2.600 153 S HA 0.279 4.749 4.470 0.001 0.000 0.265 153 S C 1.065 175.750 174.600 0.141 0.000 1.325 153 S CA 0.692 58.990 58.200 0.163 0.000 1.002 153 S CB 1.595 64.848 63.200 0.088 0.000 0.921 153 S HN 0.467 nan 8.310 nan 0.000 0.554 154 E N 1.755 121.970 120.200 0.025 0.000 2.118 154 E HA -0.139 4.212 4.350 0.001 0.000 0.195 154 E C 2.040 178.588 176.600 -0.086 0.000 0.992 154 E CA 1.869 58.209 56.400 -0.101 0.000 0.804 154 E CB -0.970 28.678 29.700 -0.086 0.000 0.741 154 E HN 0.800 nan 8.360 nan 0.000 0.458 155 A N -0.198 122.609 122.820 -0.023 0.000 1.892 155 A HA -0.235 4.086 4.320 0.001 0.000 0.218 155 A C 2.287 179.863 177.584 -0.014 0.000 1.188 155 A CA 1.807 53.830 52.037 -0.025 0.000 0.631 155 A CB -1.249 17.747 19.000 -0.006 0.000 0.822 155 A HN 0.555 nan 8.150 nan 0.000 0.447 156 Y N 0.143 120.393 120.300 -0.083 0.000 2.181 156 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 156 Y C 2.590 178.469 175.900 -0.034 0.000 1.146 156 Y CA 2.211 60.281 58.100 -0.050 0.000 1.164 156 Y CB -0.322 38.145 38.460 0.013 0.000 0.982 156 Y HN 0.311 nan 8.280 nan 0.000 0.515 157 R N 0.414 120.944 120.500 0.050 0.000 2.083 157 R HA -0.188 4.152 4.340 0.001 0.000 0.237 157 R C 2.118 178.297 176.300 -0.203 0.000 1.137 157 R CA 2.107 58.049 56.100 -0.263 0.000 0.951 157 R CB -0.261 29.462 30.300 -0.962 0.000 0.851 157 R HN 0.485 nan 8.270 nan 0.000 0.434 158 E N -0.328 119.759 120.200 -0.187 0.000 2.110 158 E HA -0.196 4.155 4.350 0.001 0.000 0.193 158 E C 2.032 178.556 176.600 -0.127 0.000 0.988 158 E CA 1.268 57.580 56.400 -0.145 0.000 0.804 158 E CB 0.050 29.678 29.700 -0.120 0.000 0.745 158 E HN 0.107 nan 8.360 nan 0.000 0.458 159 K N 0.887 121.197 120.400 -0.150 0.000 2.044 159 K HA -0.035 4.285 4.320 0.001 0.000 0.204 159 K C 1.869 178.360 176.600 -0.182 0.000 1.049 159 K CA 0.868 57.058 56.287 -0.161 0.000 0.945 159 K CB 0.040 32.424 32.500 -0.193 0.000 0.724 159 K HN -0.042 nan 8.250 nan 0.000 0.440 160 K N -0.618 119.622 120.400 -0.266 0.000 2.356 160 K HA 0.242 4.563 4.320 0.001 0.000 0.195 160 K C 0.894 177.443 176.600 -0.086 0.000 1.037 160 K CA 0.783 56.917 56.287 -0.254 0.000 1.014 160 K CB 0.398 32.557 32.500 -0.568 0.000 0.815 160 K HN 0.553 nan 8.250 nan 0.000 0.507 161 G N 1.742 110.512 108.800 -0.050 0.000 2.675 161 G HA2 -0.230 3.730 3.960 0.001 0.000 0.686 161 G HA3 -0.230 3.730 3.960 0.001 0.000 0.686 161 G C 0.249 175.210 174.900 0.101 0.000 1.215 161 G CA -0.155 44.949 45.100 0.006 0.000 0.777 161 G HN 0.145 nan 8.290 nan 0.000 0.638 162 N N 0.196 118.947 118.700 0.084 0.000 2.094 162 N HA -0.182 4.559 4.740 0.001 0.000 0.191 162 N C 2.643 178.321 175.510 0.280 0.000 1.023 162 N CA 2.457 55.619 53.050 0.187 0.000 0.857 162 N CB -0.159 38.393 38.487 0.107 0.000 1.013 162 N HN 1.009 nan 8.380 nan 0.000 0.426 163 A N 1.363 124.286 122.820 0.171 0.000 1.858 163 A HA -0.129 4.192 4.320 0.001 0.000 0.216 163 A C 2.198 179.879 177.584 0.162 0.000 1.190 163 A CA 1.287 53.407 52.037 0.139 0.000 0.617 163 A CB -0.455 18.596 19.000 0.085 0.000 0.827 163 A HN 0.300 nan 8.150 nan 0.000 0.443 164 K N -1.854 118.657 120.400 0.185 0.000 2.057 164 K HA -0.218 4.103 4.320 0.001 0.000 0.207 164 K C 1.844 178.649 176.600 0.342 0.000 1.049 164 K CA 1.677 58.102 56.287 0.230 0.000 0.931 164 K CB -0.291 32.346 32.500 0.228 0.000 0.714 164 K HN 0.744 nan 8.250 nan 0.000 0.440 165 W N 2.350 123.785 121.300 0.225 0.000 2.358 165 W HA -0.182 4.478 4.660 0.001 0.000 0.303 165 W C 1.880 178.435 176.519 0.061 0.000 1.208 165 W CA 1.333 58.809 57.345 0.219 0.000 1.274 165 W CB -0.076 29.512 29.460 0.213 0.000 1.138 165 W HN 0.066 nan 8.180 nan 0.000 0.515 166 Q N 0.261 120.097 119.800 0.061 0.000 2.135 166 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 166 Q C 2.099 177.961 176.000 -0.230 0.000 0.981 166 Q CA 1.841 57.509 55.803 -0.225 0.000 0.856 166 Q CB -0.395 28.348 28.738 0.008 0.000 0.902 166 Q HN 0.086 nan 8.270 nan 0.000 0.425 167 K N 0.789 121.132 120.400 -0.095 0.000 2.057 167 K HA -0.125 4.196 4.320 0.001 0.000 0.207 167 K C 1.933 178.436 176.600 -0.163 0.000 1.049 167 K CA 1.211 57.443 56.287 -0.092 0.000 0.931 167 K CB 0.080 32.569 32.500 -0.019 0.000 0.714 167 K HN -0.020 nan 8.250 nan 0.000 0.440 168 R N 0.188 120.565 120.500 -0.206 0.000 2.081 168 R HA -0.043 4.298 4.340 0.001 0.000 0.235 168 R C 2.297 178.355 176.300 -0.403 0.000 1.131 168 R CA 1.242 57.155 56.100 -0.312 0.000 0.960 168 R CB -1.121 28.939 30.300 -0.400 0.000 0.856 168 R HN 0.145 nan 8.270 nan 0.000 0.436 169 V N 1.709 121.296 119.914 -0.545 0.000 2.332 169 V HA -0.289 3.831 4.120 0.001 0.000 0.248 169 V C 2.412 178.312 176.094 -0.323 0.000 1.055 169 V CA 1.893 63.877 62.300 -0.526 0.000 1.038 169 V CB -0.513 30.856 31.823 -0.756 0.000 0.651 169 V HN 0.362 nan 8.190 nan 0.000 0.450 170 Q N -0.568 119.075 119.800 -0.262 0.000 2.119 170 Q HA -0.205 4.135 4.340 0.001 0.000 0.201 170 Q C 2.057 177.982 176.000 -0.125 0.000 0.972 170 Q CA 1.702 57.406 55.803 -0.166 0.000 0.847 170 Q CB -0.220 28.441 28.738 -0.128 0.000 0.903 170 Q HN 0.633 nan 8.270 nan 0.000 0.433 171 D N -0.155 120.167 120.400 -0.130 0.000 2.117 171 D HA -0.122 4.519 4.640 0.001 0.000 0.197 171 D C 1.957 178.241 176.300 -0.028 0.000 0.987 171 D CA 0.938 54.899 54.000 -0.064 0.000 0.829 171 D CB -0.171 40.605 40.800 -0.038 0.000 0.961 171 D HN 0.051 nan 8.370 nan 0.000 0.460 172 V N 0.775 120.613 119.914 -0.127 0.000 2.343 172 V HA -0.196 3.925 4.120 0.001 0.000 0.247 172 V C 2.656 178.745 176.094 -0.008 0.000 1.051 172 V CA 0.991 63.240 62.300 -0.085 0.000 1.036 172 V CB -0.404 31.296 31.823 -0.204 0.000 0.654 172 V HN 0.055 nan 8.190 nan 0.000 0.451 173 V N -0.002 119.868 119.914 -0.074 0.000 2.343 173 V HA -0.304 3.817 4.120 0.001 0.000 0.247 173 V C 2.436 178.514 176.094 -0.026 0.000 1.051 173 V CA 2.365 64.628 62.300 -0.061 0.000 1.036 173 V CB -0.575 31.192 31.823 -0.094 0.000 0.654 173 V HN 0.694 nan 8.190 nan 0.000 0.451 174 E N 0.401 120.587 120.200 -0.023 0.000 2.051 174 E HA -0.286 4.064 4.350 0.001 0.000 0.192 174 E C 2.452 179.062 176.600 0.017 0.000 0.991 174 E CA 1.653 58.047 56.400 -0.010 0.000 0.799 174 E CB -0.143 29.546 29.700 -0.019 0.000 0.748 174 E HN 0.500 nan 8.360 nan 0.000 0.449 175 R N 0.249 120.782 120.500 0.054 0.000 2.073 175 R HA -0.122 4.219 4.340 0.001 0.000 0.234 175 R C 2.542 178.903 176.300 0.101 0.000 1.134 175 R CA 1.420 57.576 56.100 0.092 0.000 0.952 175 R CB -0.262 30.146 30.300 0.179 0.000 0.850 175 R HN 0.246 nan 8.270 nan 0.000 0.433 176 L N 0.208 121.495 121.223 0.107 0.000 2.083 176 L HA -0.133 4.207 4.340 0.001 0.000 0.209 176 L C 2.459 179.341 176.870 0.020 0.000 1.083 176 L CA 1.237 56.110 54.840 0.055 0.000 0.752 176 L CB -0.268 41.798 42.059 0.013 0.000 0.899 176 L HN 0.221 nan 8.230 nan 0.000 0.433 177 S N -0.026 115.681 115.700 0.012 0.000 2.383 177 S HA -0.126 4.344 4.470 0.001 0.000 0.227 177 S C 2.198 176.801 174.600 0.006 0.000 1.026 177 S CA 1.133 59.334 58.200 0.002 0.000 0.981 177 S CB -0.239 62.958 63.200 -0.006 0.000 0.818 177 S HN 0.496 nan 8.310 nan 0.000 0.472 178 A N 1.405 124.231 122.820 0.010 0.000 1.969 178 A HA 0.205 4.526 4.320 0.001 0.000 0.218 178 A C 2.295 179.885 177.584 0.010 0.000 1.169 178 A CA 1.503 53.545 52.037 0.007 0.000 0.635 178 A CB -0.857 18.145 19.000 0.004 0.000 0.810 178 A HN 0.497 nan 8.150 nan 0.000 0.445 179 A N -0.688 122.143 122.820 0.018 0.000 1.897 179 A HA 0.139 4.460 4.320 0.001 0.000 0.215 179 A C 1.932 179.520 177.584 0.006 0.000 1.181 179 A CA 1.463 53.509 52.037 0.016 0.000 0.620 179 A CB -0.293 18.723 19.000 0.026 0.000 0.821 179 A HN 0.454 nan 8.150 nan 0.000 0.443 180 L N -1.939 119.286 121.223 0.004 0.000 2.781 180 L HA 0.186 4.527 4.340 0.001 0.000 0.245 180 L C -0.183 176.690 176.870 0.004 0.000 1.118 180 L CA 0.019 54.859 54.840 0.000 0.000 0.918 180 L CB -0.062 41.994 42.059 -0.006 0.000 1.246 180 L HN 0.352 nan 8.230 nan 0.000 0.526 181 E N 0.904 121.107 120.200 0.005 0.000 2.228 181 E HA -0.174 4.177 4.350 0.001 0.000 0.213 181 E C -2.146 174.460 176.600 0.011 0.000 1.282 181 E CA -0.322 56.081 56.400 0.006 0.000 0.707 181 E CB -1.219 28.484 29.700 0.005 0.000 1.150 181 E HN 0.336 nan 8.360 nan 0.000 0.362 182 P HA 0.027 nan 4.420 nan 0.000 0.274 182 P C 0.254 177.567 177.300 0.021 0.000 1.237 182 P CA -0.154 62.959 63.100 0.023 0.000 0.793 182 P CB 0.762 32.476 31.700 0.024 0.000 0.977 183 D N -0.113 120.304 120.400 0.030 0.000 2.162 183 D HA -0.053 4.588 4.640 0.001 0.000 0.203 183 D C 0.811 177.121 176.300 0.017 0.000 0.967 183 D CA 1.439 55.451 54.000 0.021 0.000 0.840 183 D CB 0.453 41.267 40.800 0.023 0.000 0.972 183 D HN 0.661 nan 8.370 nan 0.000 0.482 184 E N -0.934 119.283 120.200 0.028 0.000 2.433 184 E HA 0.530 4.881 4.350 0.001 0.000 0.278 184 E C -1.440 175.178 176.600 0.029 0.000 0.976 184 E CA -0.945 55.468 56.400 0.022 0.000 0.793 184 E CB 2.201 31.914 29.700 0.022 0.000 1.311 184 E HN -0.289 nan 8.360 nan 0.000 0.460 185 V N 1.556 121.476 119.914 0.011 0.000 2.444 185 V HA 0.377 4.498 4.120 0.001 0.000 0.294 185 V C -0.677 175.410 176.094 -0.011 0.000 1.022 185 V CA -0.821 61.476 62.300 -0.006 0.000 0.850 185 V CB 1.602 33.401 31.823 -0.039 0.000 0.992 185 V HN 0.592 nan 8.190 nan 0.000 0.426 186 V N 6.379 126.297 119.914 0.006 0.000 2.398 186 V HA 0.524 4.645 4.120 0.001 0.000 0.286 186 V C -0.167 175.823 176.094 -0.174 0.000 1.026 186 V CA -0.398 61.914 62.300 0.021 0.000 0.868 186 V CB 1.772 33.715 31.823 0.202 0.000 0.982 186 V HN 0.680 nan 8.190 nan 0.000 0.443 187 I N 4.111 124.579 120.570 -0.171 0.000 2.378 187 I HA 0.728 4.899 4.170 0.001 0.000 0.291 187 I C 0.735 176.733 176.117 -0.198 0.000 0.992 187 I CA 0.033 61.155 61.300 -0.297 0.000 1.154 187 I CB 1.719 39.608 38.000 -0.186 0.000 1.315 187 I HN 0.760 nan 8.210 nan 0.000 0.448 188 G N 3.104 111.711 108.800 -0.322 0.000 3.243 188 G HA2 0.826 4.787 3.960 0.001 0.000 0.248 188 G HA3 0.826 4.787 3.960 0.001 0.000 0.248 188 G C -0.327 174.588 174.900 0.026 0.000 1.267 188 G CA -0.520 44.588 45.100 0.013 0.000 0.906 188 G HN 0.996 nan 8.290 nan 0.000 0.592 189 G N -2.235 106.640 108.800 0.127 0.000 2.710 189 G HA2 0.364 4.325 3.960 0.001 0.000 0.668 189 G HA3 0.364 4.325 3.960 0.001 0.000 0.668 189 G C 1.073 176.009 174.900 0.059 0.000 1.320 189 G CA 0.321 45.472 45.100 0.084 0.000 0.860 189 G HN 1.827 nan 8.290 nan 0.000 0.538 190 G N -0.725 108.101 108.800 0.043 0.000 2.470 190 G HA2 -0.070 3.891 3.960 0.001 0.000 0.220 190 G HA3 -0.070 3.891 3.960 0.001 0.000 0.220 190 G C 1.186 176.104 174.900 0.029 0.000 1.121 190 G CA 1.541 46.659 45.100 0.030 0.000 0.766 190 G HN 0.666 nan 8.290 nan 0.000 0.553 191 N N -0.336 118.397 118.700 0.056 0.000 2.236 191 N HA 0.045 4.786 4.740 0.001 0.000 0.196 191 N C 1.917 177.531 175.510 0.173 0.000 1.114 191 N CA -0.039 53.057 53.050 0.076 0.000 0.859 191 N CB 0.791 39.325 38.487 0.078 0.000 0.982 191 N HN 0.122 nan 8.380 nan 0.000 0.493 192 V N 1.234 121.219 119.914 0.120 0.000 2.380 192 V HA -0.222 3.898 4.120 0.001 0.000 0.251 192 V C 1.621 177.775 176.094 0.100 0.000 1.063 192 V CA 1.878 64.238 62.300 0.100 0.000 1.055 192 V CB -0.117 31.739 31.823 0.054 0.000 0.657 192 V HN 0.289 nan 8.190 nan 0.000 0.455 193 E N -0.719 119.528 120.200 0.079 0.000 2.472 193 E HA -0.136 4.215 4.350 0.001 0.000 0.200 193 E C 2.091 178.739 176.600 0.079 0.000 1.046 193 E CA 0.445 56.883 56.400 0.064 0.000 0.871 193 E CB -0.030 29.695 29.700 0.041 0.000 0.806 193 E HN 0.616 nan 8.360 nan 0.000 0.533 194 R N -0.016 120.558 120.500 0.124 0.000 2.300 194 R HA 0.162 4.503 4.340 0.001 0.000 0.199 194 R C 0.355 176.819 176.300 0.274 0.000 0.920 194 R CA -0.017 56.179 56.100 0.160 0.000 1.046 194 R CB 0.293 30.636 30.300 0.072 0.000 0.984 194 R HN 0.033 nan 8.270 nan 0.000 0.493 195 L N 0.775 122.133 121.223 0.225 0.000 2.350 195 L HA 0.144 4.485 4.340 0.001 0.000 0.275 195 L C 1.038 177.953 176.870 0.075 0.000 1.099 195 L CA -0.018 54.901 54.840 0.132 0.000 0.808 195 L CB 1.318 43.402 42.059 0.042 0.000 1.149 195 L HN 0.065 nan 8.230 nan 0.000 0.442 196 E N 1.389 121.620 120.200 0.051 0.000 2.110 196 E HA 0.077 4.428 4.350 0.001 0.000 0.194 196 E C -0.003 176.606 176.600 0.015 0.000 0.944 196 E CA 0.362 56.784 56.400 0.036 0.000 0.899 196 E CB 0.374 30.098 29.700 0.040 0.000 0.907 196 E HN 0.593 nan 8.360 nan 0.000 0.473 197 N N 1.246 119.947 118.700 0.003 0.000 2.976 197 N HA 0.239 4.979 4.740 0.001 0.000 0.255 197 N C -1.121 174.378 175.510 -0.018 0.000 1.312 197 N CA -0.176 52.871 53.050 -0.005 0.000 0.897 197 N CB 0.826 39.311 38.487 -0.003 0.000 1.184 197 N HN -0.036 nan 8.380 nan 0.000 0.497 198 L N 1.968 123.179 121.223 -0.020 0.000 2.490 198 L HA 0.232 4.573 4.340 0.001 0.000 0.274 198 L C -1.465 175.388 176.870 -0.028 0.000 1.201 198 L CA -1.321 53.500 54.840 -0.032 0.000 0.869 198 L CB -0.076 41.965 42.059 -0.029 0.000 1.123 198 L HN 0.208 nan 8.230 nan 0.000 0.484 199 P HA 0.252 nan 4.420 nan 0.000 0.274 199 P C -2.597 174.689 177.300 -0.023 0.000 1.246 199 P CA -1.632 61.450 63.100 -0.029 0.000 0.795 199 P CB -0.351 31.328 31.700 -0.035 0.000 1.006 200 P HA -0.034 nan 4.420 nan 0.000 0.265 200 P C 0.106 177.397 177.300 -0.015 0.000 1.187 200 P CA 0.630 63.722 63.100 -0.014 0.000 0.766 200 P CB -0.016 31.677 31.700 -0.012 0.000 0.820 201 K N -2.141 118.253 120.400 -0.011 0.000 3.548 201 K HA -0.147 4.174 4.320 0.001 0.000 0.296 201 K C -0.479 176.114 176.600 -0.011 0.000 1.324 201 K CA 0.620 56.902 56.287 -0.009 0.000 0.976 201 K CB -2.262 30.233 32.500 -0.008 0.000 1.294 201 K HN 0.411 nan 8.250 nan 0.000 0.464 202 C N 1.994 121.284 119.300 -0.018 0.000 2.329 202 C HA 0.553 5.014 4.460 0.001 0.000 0.329 202 C C 0.370 175.350 174.990 -0.017 0.000 1.275 202 C CA -0.671 58.332 59.018 -0.025 0.000 1.726 202 C CB 0.615 28.331 27.740 -0.041 0.000 2.291 202 C HN 0.410 nan 8.230 nan 0.000 0.514 203 R N 2.591 123.084 120.500 -0.011 0.000 2.795 203 R HA 0.626 4.967 4.340 0.001 0.000 0.275 203 R C -0.737 175.564 176.300 0.001 0.000 0.981 203 R CA -0.801 55.299 56.100 -0.000 0.000 0.917 203 R CB 1.164 31.471 30.300 0.012 0.000 1.202 203 R HN 0.736 nan 8.270 nan 0.000 0.469 204 R N 1.486 121.991 120.500 0.008 0.000 2.370 204 R HA 0.198 4.539 4.340 0.001 0.000 0.309 204 R C -0.158 176.167 176.300 0.041 0.000 1.059 204 R CA 0.240 56.350 56.100 0.017 0.000 0.981 204 R CB 0.585 30.897 30.300 0.020 0.000 0.972 204 R HN 0.850 nan 8.270 nan 0.000 0.437 205 G N 2.181 111.018 108.800 0.061 0.000 2.537 205 G HA2 0.031 3.991 3.960 0.001 0.000 0.273 205 G HA3 0.031 3.991 3.960 0.001 0.000 0.273 205 G C -0.963 173.988 174.900 0.086 0.000 1.189 205 G CA -0.443 44.724 45.100 0.112 0.000 0.881 205 G HN 0.694 nan 8.290 nan 0.000 0.535 206 D N -0.308 120.140 120.400 0.080 0.000 2.303 206 D HA 0.140 4.781 4.640 0.001 0.000 0.236 206 D C 1.136 177.465 176.300 0.048 0.000 1.068 206 D CA -0.679 53.357 54.000 0.060 0.000 0.830 206 D CB 0.874 41.706 40.800 0.054 0.000 1.109 206 D HN 0.193 nan 8.370 nan 0.000 0.496 207 N N 2.240 120.963 118.700 0.038 0.000 2.272 207 N HA -0.108 4.633 4.740 0.001 0.000 0.185 207 N C 0.807 176.275 175.510 -0.069 0.000 1.014 207 N CA 0.546 53.590 53.050 -0.009 0.000 0.870 207 N CB -0.156 38.329 38.487 -0.002 0.000 0.975 207 N HN 0.570 nan 8.380 nan 0.000 0.433 211 F N 1.503 121.256 119.950 -0.327 0.000 2.113 211 F HA 0.053 4.582 4.527 0.003 0.000 0.297 211 F C 2.267 177.396 175.800 -1.117 0.000 1.103 211 F CA 1.719 59.321 58.000 -0.663 0.000 1.248 211 F CB -0.483 38.205 39.000 -0.520 0.000 0.999 211 F HN 0.382 nan 8.300 nan 0.000 0.475 212 E N 0.599 120.536 120.200 -0.438 0.000 2.118 212 E HA -0.134 4.216 4.350 0.001 0.000 0.195 212 E C 2.493 178.991 176.600 -0.170 0.000 0.992 212 E CA 1.581 57.852 56.400 -0.215 0.000 0.804 212 E CB -0.898 28.810 29.700 0.012 0.000 0.741 212 E HN 0.284 nan 8.360 nan 0.000 0.458 213 G N -0.407 108.271 108.800 -0.204 0.000 2.422 213 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 213 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 213 G C 1.621 176.452 174.900 -0.115 0.000 1.146 213 G CA 0.680 45.691 45.100 -0.149 0.000 0.769 213 G HN 0.455 nan 8.290 nan 0.000 0.547 214 G N 0.430 109.117 108.800 -0.189 0.000 2.408 214 G HA2 -0.070 3.891 3.960 0.001 0.000 0.217 214 G HA3 -0.070 3.891 3.960 0.001 0.000 0.217 214 G C 1.552 176.561 174.900 0.182 0.000 1.150 214 G CA 0.761 45.836 45.100 -0.043 0.000 0.776 214 G HN 0.288 nan 8.290 nan 0.000 0.542 215 F N 1.121 121.154 119.950 0.137 0.000 2.102 215 F HA 0.097 4.624 4.527 0.000 0.000 0.298 215 F C 2.805 178.691 175.800 0.144 0.000 1.105 215 F CA 0.741 58.827 58.000 0.143 0.000 1.239 215 F CB -0.913 38.149 39.000 0.104 0.000 0.991 215 F HN 0.029 nan 8.300 nan 0.000 0.474 216 R N -0.136 120.522 120.500 0.263 0.000 2.120 216 R HA -0.155 4.185 4.340 0.001 0.000 0.234 216 R C 2.122 178.484 176.300 0.103 0.000 1.123 216 R CA 0.921 57.117 56.100 0.159 0.000 0.975 216 R CB -0.794 29.563 30.300 0.095 0.000 0.866 216 R HN 0.201 nan 8.270 nan 0.000 0.446 217 L N -0.612 120.649 121.223 0.063 0.000 2.127 217 L HA -0.149 4.191 4.340 0.001 0.000 0.211 217 L C 1.265 178.049 176.870 -0.143 0.000 1.089 217 L CA 1.737 56.533 54.840 -0.073 0.000 0.757 217 L CB -0.185 41.803 42.059 -0.118 0.000 0.899 217 L HN 0.191 nan 8.230 nan 0.000 0.434 218 W N -0.987 120.349 121.300 0.060 0.000 2.640 218 W HA 0.076 4.737 4.660 0.001 0.000 0.271 218 W C 2.345 178.896 176.519 0.052 0.000 1.218 218 W CA 0.222 57.601 57.345 0.056 0.000 1.382 218 W CB 0.205 29.705 29.460 0.067 0.000 1.067 218 W HN -0.133 nan 8.180 nan 0.000 0.590 219 K N -0.350 120.223 120.400 0.289 0.000 2.334 219 K HA 0.038 4.359 4.320 0.001 0.000 0.195 219 K C 0.325 177.003 176.600 0.130 0.000 1.045 219 K CA 0.020 56.422 56.287 0.192 0.000 1.004 219 K CB -0.038 32.561 32.500 0.165 0.000 0.837 219 K HN -0.187 nan 8.250 nan 0.000 0.510 220 N N 0.952 119.721 118.700 0.114 0.000 2.411 220 N HA 0.086 4.826 4.740 0.001 0.000 0.259 220 N C 0.321 175.867 175.510 0.061 0.000 1.103 220 N CA -0.122 52.978 53.050 0.083 0.000 0.954 220 N CB 1.315 39.849 38.487 0.078 0.000 1.085 220 N HN 0.097 nan 8.380 nan 0.000 0.485 221 A N 3.091 125.945 122.820 0.057 0.000 2.119 221 A HA -0.044 4.276 4.320 0.001 0.000 0.217 221 A C 1.167 178.771 177.584 0.034 0.000 1.153 221 A CA 0.977 53.041 52.037 0.044 0.000 0.692 221 A CB 0.027 19.053 19.000 0.043 0.000 0.799 221 A HN 0.730 nan 8.150 nan 0.000 0.458 222 D N -1.137 119.287 120.400 0.039 0.000 2.392 222 D HA 0.098 4.738 4.640 0.001 0.000 0.206 222 D C 0.378 176.692 176.300 0.023 0.000 1.046 222 D CA -0.144 53.878 54.000 0.037 0.000 0.865 222 D CB 0.046 40.880 40.800 0.057 0.000 0.969 222 D HN 0.368 nan 8.370 nan 0.000 0.509 223 L N 1.776 123.007 121.223 0.013 0.000 2.499 223 L HA 0.137 4.478 4.340 0.001 0.000 0.273 223 L C -0.397 176.447 176.870 -0.043 0.000 1.195 223 L CA 0.339 55.164 54.840 -0.025 0.000 0.882 223 L CB 0.191 42.229 42.059 -0.036 0.000 1.133 223 L HN -0.143 nan 8.230 nan 0.000 0.483 224 I N 6.699 127.232 120.570 -0.063 0.000 2.354 224 I HA 0.704 4.875 4.170 0.001 0.000 0.286 224 I C 0.345 176.408 176.117 -0.089 0.000 1.007 224 I CA -0.061 61.201 61.300 -0.063 0.000 1.167 224 I CB 1.026 38.998 38.000 -0.046 0.000 1.320 224 I HN 0.853 nan 8.210 nan 0.000 0.458 225 V N 0.000 119.859 119.914 -0.092 0.000 2.409 225 V HA 0.000 4.121 4.120 0.001 0.000 0.244 225 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 225 V CB 0.000 nan 31.823 nan 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556