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 3c6v_1_C DATA FIRST_RESID -2 DATA SEQUENCE FQGXPRWLIQ HSPNTLTPEE KSHLAQQITQ AYVGFGLPAF YVQVHFIEQP DATA SEQUENCE AGTSFIGGEQ HPNFVALTIY HLARTXTSDE QRQGFLKRID AFLTPXFEPK DATA SEQUENCE GIDWEYFVTE APRDLWKING LAPPAAGSEE EKVWVRENRP VRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.818 175.800 0.029 0.000 0.967 -2 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 -2 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 -1 Q N 4.538 123.843 119.800 -0.826 0.000 2.544 -1 Q HA 0.809 5.148 4.340 -0.001 0.000 0.291 -1 Q C -0.158 175.393 176.000 -0.748 0.000 1.068 -1 Q CA -0.744 54.775 55.803 -0.474 0.000 0.785 -1 Q CB 2.587 31.191 28.738 -0.223 0.000 1.481 -1 Q HN 1.822 nan 8.270 nan 0.000 0.430 3 R N 1.591 122.273 120.500 0.303 0.000 2.451 3 R HA 0.676 5.016 4.340 -0.001 0.000 0.307 3 R C -1.826 174.765 176.300 0.485 0.000 0.965 3 R CA -0.208 56.086 56.100 0.323 0.000 0.865 3 R CB 0.766 31.165 30.300 0.165 0.000 1.174 3 R HN 0.405 nan 8.270 nan 0.000 0.455 4 W N 5.399 126.764 121.300 0.109 0.000 2.478 4 W HA 0.444 5.103 4.660 -0.001 0.000 0.318 4 W C -1.003 175.553 176.519 0.062 0.000 1.062 4 W CA -0.857 56.535 57.345 0.079 0.000 1.210 4 W CB 1.482 30.947 29.460 0.009 0.000 1.325 4 W HN 0.411 nan 8.180 nan 0.000 0.496 5 L N 5.450 126.830 121.223 0.261 0.000 2.313 5 L HA 0.656 4.995 4.340 -0.001 0.000 0.283 5 L C -0.960 175.975 176.870 0.108 0.000 1.013 5 L CA -0.681 54.273 54.840 0.190 0.000 0.816 5 L CB 0.687 42.888 42.059 0.236 0.000 1.236 5 L HN 0.357 nan 8.230 nan 0.000 0.419 6 I N 5.154 125.747 120.570 0.038 0.000 2.466 6 I HA 0.341 4.510 4.170 -0.001 0.000 0.279 6 I C -0.521 175.737 176.117 0.234 0.000 1.033 6 I CA -0.469 60.871 61.300 0.066 0.000 1.123 6 I CB 1.420 39.293 38.000 -0.213 0.000 1.237 6 I HN 0.625 nan 8.210 nan 0.000 0.460 7 Q N 5.272 125.217 119.800 0.243 0.000 2.235 7 Q HA 0.532 4.871 4.340 -0.001 0.000 0.250 7 Q C -0.931 175.190 176.000 0.201 0.000 0.909 7 Q CA -0.496 55.447 55.803 0.234 0.000 0.910 7 Q CB 1.691 30.585 28.738 0.260 0.000 1.223 7 Q HN 0.673 nan 8.270 nan 0.000 0.432 8 H N -2.599 116.419 119.070 -0.087 0.000 3.042 8 H HA 0.469 5.025 4.556 -0.001 0.000 0.346 8 H C -1.128 173.789 175.328 -0.685 0.000 1.294 8 H CA -1.120 54.557 56.048 -0.619 0.000 1.141 8 H CB 0.542 30.140 29.762 -0.272 0.000 1.872 8 H HN 0.558 nan 8.280 nan 0.000 0.541 9 S N 0.772 115.868 115.700 -1.005 0.000 2.600 9 S HA 0.378 4.848 4.470 -0.001 0.000 0.265 9 S C -2.452 172.086 174.600 -0.103 0.000 1.325 9 S CA -1.111 56.852 58.200 -0.395 0.000 1.002 9 S CB 0.394 63.469 63.200 -0.209 0.000 0.921 9 S HN 0.597 nan 8.310 nan 0.000 0.554 10 P HA 0.269 nan 4.420 nan 0.000 0.272 10 P C -0.512 176.807 177.300 0.033 0.000 1.230 10 P CA -0.168 62.941 63.100 0.015 0.000 0.788 10 P CB -0.189 31.517 31.700 0.010 0.000 0.949 11 N N -1.248 117.475 118.700 0.039 0.000 2.725 11 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 11 N C 0.097 175.617 175.510 0.018 0.000 1.031 11 N CA 1.157 54.221 53.050 0.023 0.000 0.720 11 N CB -1.696 36.803 38.487 0.019 0.000 0.930 11 N HN 0.423 nan 8.380 nan 0.000 0.543 12 T N -1.225 113.339 114.554 0.015 0.000 3.115 12 T HA 0.270 4.620 4.350 -0.001 0.000 0.256 12 T C 0.188 174.858 174.700 -0.051 0.000 0.970 12 T CA 0.212 62.305 62.100 -0.012 0.000 1.010 12 T CB 0.791 69.639 68.868 -0.033 0.000 1.151 12 T HN 0.076 nan 8.240 nan 0.000 0.479 13 L N 2.889 124.040 121.223 -0.120 0.000 2.381 13 L HA 0.505 4.844 4.340 -0.001 0.000 0.274 13 L C 0.340 177.109 176.870 -0.169 0.000 0.988 13 L CA -1.018 53.716 54.840 -0.176 0.000 0.824 13 L CB 2.047 43.900 42.059 -0.344 0.000 1.263 13 L HN 0.224 nan 8.230 nan 0.000 0.410 14 T N -0.907 113.573 114.554 -0.124 0.000 2.813 14 T HA 0.210 4.560 4.350 -0.001 0.000 0.297 14 T C -1.923 172.677 174.700 -0.166 0.000 1.036 14 T CA -1.393 60.640 62.100 -0.113 0.000 1.044 14 T CB 1.001 69.820 68.868 -0.081 0.000 0.993 14 T HN 0.320 nan 8.240 nan 0.000 0.535 15 P HA -0.072 nan 4.420 nan 0.000 0.216 15 P C 1.200 178.408 177.300 -0.153 0.000 1.150 15 P CA 1.038 64.043 63.100 -0.157 0.000 0.837 15 P CB 0.033 31.675 31.700 -0.096 0.000 0.786 16 E N -0.367 119.766 120.200 -0.112 0.000 2.106 16 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 16 E C 1.915 178.466 176.600 -0.083 0.000 0.984 16 E CA 1.056 57.402 56.400 -0.090 0.000 0.806 16 E CB -0.682 28.969 29.700 -0.081 0.000 0.750 16 E HN 0.400 nan 8.360 nan 0.000 0.458 17 E N 0.629 120.768 120.200 -0.101 0.000 2.106 17 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 17 E C 1.806 178.345 176.600 -0.103 0.000 0.984 17 E CA 0.949 57.310 56.400 -0.064 0.000 0.806 17 E CB 0.017 29.679 29.700 -0.062 0.000 0.750 17 E HN 0.160 nan 8.360 nan 0.000 0.458 18 K N 0.328 120.548 120.400 -0.299 0.000 2.026 18 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 18 K C 2.431 178.880 176.600 -0.251 0.000 1.048 18 K CA 1.249 57.165 56.287 -0.618 0.000 0.929 18 K CB -0.278 31.489 32.500 -1.221 0.000 0.713 18 K HN -0.067 nan 8.250 nan 0.000 0.439 19 S N 0.449 116.046 115.700 -0.173 0.000 2.359 19 S HA -0.232 4.237 4.470 -0.001 0.000 0.224 19 S C 2.002 176.577 174.600 -0.042 0.000 1.035 19 S CA 1.194 59.352 58.200 -0.069 0.000 1.018 19 S CB -0.350 62.814 63.200 -0.059 0.000 0.876 19 S HN 0.376 nan 8.310 nan 0.000 0.448 20 H N 0.149 119.145 119.070 -0.124 0.000 2.319 20 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 20 H C 2.281 177.504 175.328 -0.175 0.000 1.092 20 H CA 1.834 57.799 56.048 -0.139 0.000 1.302 20 H CB -0.373 29.312 29.762 -0.129 0.000 1.373 20 H HN 0.414 nan 8.280 nan 0.000 0.497 21 L N 1.274 122.394 121.223 -0.172 0.000 2.017 21 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 21 L C 2.747 179.431 176.870 -0.310 0.000 1.073 21 L CA 2.132 56.836 54.840 -0.227 0.000 0.745 21 L CB -1.188 40.920 42.059 0.082 0.000 0.894 21 L HN 0.305 nan 8.230 nan 0.000 0.432 22 A N -1.170 121.591 122.820 -0.098 0.000 1.940 22 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 22 A C 2.196 179.598 177.584 -0.304 0.000 1.176 22 A CA 1.978 53.917 52.037 -0.163 0.000 0.631 22 A CB -0.591 18.428 19.000 0.032 0.000 0.814 22 A HN 0.694 nan 8.150 nan 0.000 0.446 23 Q N -0.918 118.704 119.800 -0.296 0.000 2.172 23 Q HA -0.127 4.213 4.340 -0.001 0.000 0.200 23 Q C 2.235 177.956 176.000 -0.465 0.000 0.964 23 Q CA 1.281 56.899 55.803 -0.308 0.000 0.855 23 Q CB -0.096 28.515 28.738 -0.210 0.000 0.918 23 Q HN 0.766 nan 8.270 nan 0.000 0.444 24 Q N 0.211 119.590 119.800 -0.701 0.000 2.123 24 Q HA -0.103 4.236 4.340 -0.001 0.000 0.199 24 Q C 2.029 177.323 176.000 -1.177 0.000 0.966 24 Q CA 0.907 56.130 55.803 -0.968 0.000 0.845 24 Q CB 0.019 27.986 28.738 -1.285 0.000 0.907 24 Q HN 0.411 nan 8.270 nan 0.000 0.439 25 I N 0.417 120.299 120.570 -1.148 0.000 2.163 25 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 25 I C 2.228 178.082 176.117 -0.439 0.000 1.085 25 I CA 1.332 62.102 61.300 -0.882 0.000 1.347 25 I CB -0.414 36.975 38.000 -1.018 0.000 1.044 25 I HN 0.186 nan 8.210 nan 0.000 0.408 26 T N -0.191 114.147 114.554 -0.360 0.000 2.720 26 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 26 T C 1.846 176.437 174.700 -0.181 0.000 1.037 26 T CA 1.530 63.526 62.100 -0.172 0.000 1.144 26 T CB -0.330 68.443 68.868 -0.159 0.000 0.864 26 T HN 0.419 nan 8.240 nan 0.000 0.444 27 Q N 0.622 120.251 119.800 -0.285 0.000 2.096 27 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 27 Q C 2.493 178.291 176.000 -0.336 0.000 0.982 27 Q CA 1.600 57.242 55.803 -0.268 0.000 0.850 27 Q CB -0.311 28.256 28.738 -0.285 0.000 0.901 27 Q HN 0.564 nan 8.270 nan 0.000 0.422 28 A N -0.110 122.439 122.820 -0.451 0.000 1.877 28 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 28 A C 1.722 178.619 177.584 -1.145 0.000 1.186 28 A CA 1.529 53.156 52.037 -0.685 0.000 0.620 28 A CB -1.010 17.651 19.000 -0.565 0.000 0.822 28 A HN 0.556 nan 8.150 nan 0.000 0.443 29 Y N -0.428 119.497 120.300 -0.624 0.000 2.200 29 Y HA -0.109 4.441 4.550 -0.001 0.000 0.290 29 Y C 2.595 178.344 175.900 -0.252 0.000 1.137 29 Y CA 1.158 58.990 58.100 -0.447 0.000 1.163 29 Y CB -0.672 37.730 38.460 -0.096 0.000 0.988 29 Y HN 0.078 nan 8.280 nan 0.000 0.518 30 V N -0.219 119.652 119.914 -0.072 0.000 2.392 30 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 30 V C 2.506 178.562 176.094 -0.063 0.000 1.059 30 V CA 2.062 64.334 62.300 -0.047 0.000 1.051 30 V CB -1.400 30.386 31.823 -0.062 0.000 0.658 30 V HN 0.599 nan 8.190 nan 0.000 0.455 31 G N -0.867 107.822 108.800 -0.186 0.000 2.448 31 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 31 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 31 G C 1.189 176.113 174.900 0.039 0.000 1.127 31 G CA 0.500 45.521 45.100 -0.131 0.000 0.766 31 G HN 0.510 nan 8.290 nan 0.000 0.552 32 F N 0.508 120.497 119.950 0.065 0.000 2.780 32 F HA 0.319 4.845 4.527 -0.001 0.000 0.299 32 F C 2.096 177.976 175.800 0.135 0.000 1.146 32 F CA -0.277 57.795 58.000 0.121 0.000 1.428 32 F CB -0.180 38.942 39.000 0.204 0.000 1.115 32 F HN 0.284 nan 8.300 nan 0.000 0.583 33 G N 0.133 109.080 108.800 0.246 0.000 2.163 33 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.213 33 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.213 33 G C 0.145 175.116 174.900 0.119 0.000 0.991 33 G CA -0.379 44.816 45.100 0.158 0.000 0.653 33 G HN 0.212 nan 8.290 nan 0.000 0.518 34 L N 1.208 122.520 121.223 0.148 0.000 2.395 34 L HA 0.380 4.720 4.340 -0.001 0.000 0.269 34 L C -1.659 175.108 176.870 -0.171 0.000 1.133 34 L CA -1.908 52.941 54.840 0.015 0.000 0.812 34 L CB 0.840 42.999 42.059 0.167 0.000 1.125 34 L HN -0.102 nan 8.230 nan 0.000 0.452 35 P HA -0.008 nan 4.420 nan 0.000 0.264 35 P C 0.020 177.088 177.300 -0.386 0.000 1.193 35 P CA 0.045 62.877 63.100 -0.447 0.000 0.763 35 P CB 0.864 32.068 31.700 -0.826 0.000 0.810 36 A N 4.191 126.961 122.820 -0.084 0.000 1.972 36 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 36 A C 1.664 179.282 177.584 0.057 0.000 1.169 36 A CA 1.506 53.541 52.037 -0.002 0.000 0.635 36 A CB -1.577 17.450 19.000 0.045 0.000 0.810 36 A HN 0.695 nan 8.150 nan 0.000 0.446 37 F N -2.370 117.628 119.950 0.079 0.000 2.451 37 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 37 F C 1.653 177.648 175.800 0.325 0.000 1.101 37 F CA 0.339 58.432 58.000 0.154 0.000 1.436 37 F CB -0.685 38.391 39.000 0.127 0.000 1.074 37 F HN 0.178 nan 8.300 nan 0.000 0.553 38 Y N 1.494 121.568 120.300 -0.377 0.000 2.333 38 Y HA 0.007 4.556 4.550 -0.001 0.000 0.290 38 Y C 1.155 177.054 175.900 -0.003 0.000 1.144 38 Y CA -0.457 57.581 58.100 -0.102 0.000 1.228 38 Y CB -1.187 37.250 38.460 -0.038 0.000 0.985 38 Y HN -0.099 nan 8.280 nan 0.000 0.542 39 V N 3.109 123.092 119.914 0.114 0.000 2.427 39 V HA 0.102 4.221 4.120 -0.001 0.000 0.268 39 V C -0.045 176.054 176.094 0.008 0.000 1.046 39 V CA -0.477 61.815 62.300 -0.012 0.000 0.970 39 V CB 0.455 32.233 31.823 -0.074 0.000 1.001 39 V HN 0.158 nan 8.190 nan 0.000 0.476 40 Q N 3.834 123.645 119.800 0.018 0.000 2.331 40 Q HA 0.647 4.987 4.340 -0.001 0.000 0.267 40 Q C -1.341 174.586 176.000 -0.122 0.000 1.006 40 Q CA -0.641 55.138 55.803 -0.040 0.000 0.818 40 Q CB 2.886 31.695 28.738 0.119 0.000 1.276 40 Q HN 0.572 nan 8.270 nan 0.000 0.450 41 V N 3.419 123.136 119.914 -0.329 0.000 2.483 41 V HA 0.373 4.493 4.120 -0.001 0.000 0.297 41 V C -0.731 175.089 176.094 -0.457 0.000 1.027 41 V CA -0.785 61.344 62.300 -0.285 0.000 0.855 41 V CB 1.487 33.155 31.823 -0.258 0.000 0.995 41 V HN 0.722 nan 8.190 nan 0.000 0.424 42 H N 4.259 123.314 119.070 -0.026 0.000 2.589 42 H HA 0.541 5.096 4.556 -0.001 0.000 0.351 42 H C -1.252 174.054 175.328 -0.036 0.000 1.074 42 H CA -0.484 55.599 56.048 0.058 0.000 1.203 42 H CB 2.002 31.821 29.762 0.095 0.000 1.558 42 H HN 0.464 nan 8.280 nan 0.000 0.522 43 F N 2.250 122.354 119.950 0.256 0.000 2.422 43 F HA 0.450 4.976 4.527 -0.001 0.000 0.333 43 F C 0.507 176.449 175.800 0.236 0.000 1.095 43 F CA -0.596 57.563 58.000 0.265 0.000 1.038 43 F CB 1.433 40.581 39.000 0.248 0.000 1.156 43 F HN 0.260 nan 8.300 nan 0.000 0.483 44 I N 2.018 122.806 120.570 0.363 0.000 2.468 44 I HA 0.193 4.362 4.170 -0.001 0.000 0.285 44 I C -0.542 175.526 176.117 -0.081 0.000 1.039 44 I CA -0.627 60.772 61.300 0.166 0.000 1.074 44 I CB 1.856 39.931 38.000 0.125 0.000 1.228 44 I HN 0.585 nan 8.210 nan 0.000 0.436 45 E N 6.341 126.432 120.200 -0.182 0.000 2.290 45 E HA 0.128 4.478 4.350 -0.001 0.000 0.277 45 E C -0.723 175.757 176.600 -0.199 0.000 1.035 45 E CA -0.516 55.596 56.400 -0.480 0.000 0.873 45 E CB 0.812 30.370 29.700 -0.237 0.000 1.029 45 E HN 0.394 nan 8.360 nan 0.000 0.419 46 Q N 5.248 124.937 119.800 -0.185 0.000 2.377 46 Q HA 0.276 4.615 4.340 -0.001 0.000 0.249 46 Q C -2.244 173.752 176.000 -0.006 0.000 1.005 46 Q CA -2.050 53.747 55.803 -0.010 0.000 0.912 46 Q CB 1.126 29.949 28.738 0.141 0.000 1.223 46 Q HN 0.439 nan 8.270 nan 0.000 0.459 47 P HA -0.054 nan 4.420 nan 0.000 0.268 47 P C -0.606 176.698 177.300 0.006 0.000 1.208 47 P CA 0.069 63.172 63.100 0.006 0.000 0.777 47 P CB 0.533 32.242 31.700 0.016 0.000 0.875 48 A N 2.093 124.915 122.820 0.003 0.000 2.540 48 A HA 0.408 4.728 4.320 -0.001 0.000 0.239 48 A C 1.509 179.075 177.584 -0.030 0.000 1.061 48 A CA 0.923 52.951 52.037 -0.015 0.000 0.758 48 A CB -1.380 17.619 19.000 -0.001 0.000 0.991 48 A HN 0.867 nan 8.150 nan 0.000 0.502 49 G N 0.880 109.619 108.800 -0.102 0.000 2.213 49 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.226 49 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.226 49 G C 0.885 175.775 174.900 -0.015 0.000 0.992 49 G CA 1.060 46.136 45.100 -0.039 0.000 0.632 49 G HN 2.054 nan 8.290 nan 0.000 0.511 50 T N -2.556 111.947 114.554 -0.084 0.000 3.010 50 T HA 0.604 4.953 4.350 -0.001 0.000 0.257 50 T C 0.643 175.334 174.700 -0.015 0.000 1.020 50 T CA 1.081 63.208 62.100 0.044 0.000 0.938 50 T CB 0.783 69.690 68.868 0.066 0.000 1.049 50 T HN 0.587 nan 8.240 nan 0.000 0.522 51 S N 0.678 116.170 115.700 -0.346 0.000 2.532 51 S HA 0.750 5.219 4.470 -0.001 0.000 0.299 51 S C -1.613 172.542 174.600 -0.741 0.000 1.105 51 S CA -0.671 57.340 58.200 -0.315 0.000 1.018 51 S CB 1.093 64.190 63.200 -0.173 0.000 1.021 51 S HN 0.353 nan 8.310 nan 0.000 0.483 52 F N 2.124 122.000 119.950 -0.124 0.000 2.547 52 F HA 0.599 5.126 4.527 -0.001 0.000 0.316 52 F C -0.268 175.447 175.800 -0.142 0.000 1.121 52 F CA -0.724 57.221 58.000 -0.093 0.000 0.911 52 F CB 1.249 40.220 39.000 -0.049 0.000 1.179 52 F HN 0.316 nan 8.300 nan 0.000 0.443 53 I N 2.319 122.902 120.570 0.023 0.000 2.418 53 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 53 I C 0.629 176.779 176.117 0.055 0.000 1.008 53 I CA -0.750 60.545 61.300 -0.007 0.000 1.104 53 I CB 1.708 39.678 38.000 -0.050 0.000 1.264 53 I HN 0.866 nan 8.210 nan 0.000 0.438 54 G N 4.223 113.045 108.800 0.036 0.000 2.225 54 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.267 54 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.267 54 G C 0.991 175.923 174.900 0.053 0.000 1.024 54 G CA 0.601 45.721 45.100 0.033 0.000 0.784 54 G HN 1.529 nan 8.290 nan 0.000 0.507 55 G N -1.977 106.875 108.800 0.087 0.000 2.179 55 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.260 55 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.260 55 G C 0.027 175.056 174.900 0.214 0.000 0.977 55 G CA 1.019 46.174 45.100 0.092 0.000 0.641 55 G HN 1.053 nan 8.290 nan 0.000 0.533 56 E N 0.196 120.534 120.200 0.230 0.000 2.277 56 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 56 E C 0.130 176.806 176.600 0.128 0.000 0.901 56 E CA -0.726 55.804 56.400 0.216 0.000 0.782 56 E CB 1.036 30.792 29.700 0.093 0.000 1.228 56 E HN 0.505 nan 8.360 nan 0.000 0.424 57 Q N 0.875 120.677 119.800 0.003 0.000 2.330 57 Q HA 0.063 4.402 4.340 -0.001 0.000 0.279 57 Q C -0.367 175.615 176.000 -0.030 0.000 1.024 57 Q CA 0.686 56.373 55.803 -0.194 0.000 0.900 57 Q CB 0.384 29.007 28.738 -0.192 0.000 1.221 57 Q HN 0.384 nan 8.270 nan 0.000 0.396 58 H N 3.450 122.473 119.070 -0.078 0.000 2.539 58 H HA 0.213 4.768 4.556 -0.001 0.000 0.332 58 H C -1.806 173.638 175.328 0.194 0.000 1.031 58 H CA -2.317 53.765 56.048 0.056 0.000 1.206 58 H CB 1.335 31.118 29.762 0.034 0.000 1.446 58 H HN 0.430 nan 8.280 nan 0.000 0.496 59 P HA 0.067 nan 4.420 nan 0.000 0.255 59 P C -0.328 177.144 177.300 0.287 0.000 1.248 59 P CA 0.392 63.638 63.100 0.243 0.000 0.807 59 P CB 0.403 32.161 31.700 0.096 0.000 1.150 60 N N 0.175 119.207 118.700 0.554 0.000 2.639 60 N HA 0.202 4.941 4.740 -0.001 0.000 0.265 60 N C -1.355 174.254 175.510 0.164 0.000 1.689 60 N CA -0.617 52.604 53.050 0.286 0.000 0.813 60 N CB -0.047 38.600 38.487 0.266 0.000 1.353 60 N HN -0.077 nan 8.380 nan 0.000 0.510 61 F N -0.873 119.027 119.950 -0.083 0.000 2.593 61 F HA 0.898 5.425 4.527 -0.001 0.000 0.320 61 F C -1.228 174.504 175.800 -0.115 0.000 1.060 61 F CA -1.075 56.767 58.000 -0.264 0.000 0.940 61 F CB 1.231 39.930 39.000 -0.501 0.000 1.268 61 F HN -0.188 nan 8.300 nan 0.000 0.475 62 V N 2.201 122.082 119.914 -0.055 0.000 2.525 62 V HA 0.778 4.898 4.120 -0.001 0.000 0.299 62 V C -0.605 175.635 176.094 0.243 0.000 1.034 62 V CA -0.737 61.529 62.300 -0.057 0.000 0.863 62 V CB 1.289 32.853 31.823 -0.431 0.000 0.999 62 V HN 1.197 nan 8.190 nan 0.000 0.423 63 A N 6.098 129.126 122.820 0.347 0.000 2.273 63 A HA 0.912 5.231 4.320 -0.001 0.000 0.315 63 A C -1.039 176.676 177.584 0.218 0.000 1.256 63 A CA -0.367 51.847 52.037 0.294 0.000 0.851 63 A CB 0.565 19.746 19.000 0.302 0.000 1.172 63 A HN 0.726 nan 8.150 nan 0.000 0.508 64 L N 1.948 123.278 121.223 0.179 0.000 2.317 64 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 64 L C 0.186 176.931 176.870 -0.208 0.000 1.024 64 L CA 0.041 54.927 54.840 0.076 0.000 0.810 64 L CB 2.193 44.368 42.059 0.193 0.000 1.240 64 L HN 0.597 nan 8.230 nan 0.000 0.427 65 T N 3.897 118.248 114.554 -0.337 0.000 2.809 65 T HA 0.645 4.995 4.350 -0.001 0.000 0.284 65 T C -0.225 174.036 174.700 -0.732 0.000 0.992 65 T CA -0.193 61.445 62.100 -0.770 0.000 0.957 65 T CB 0.812 69.357 68.868 -0.537 0.000 0.942 65 T HN 0.260 nan 8.240 nan 0.000 0.439 66 I N 3.738 123.720 120.570 -0.980 0.000 2.354 66 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 66 I C -0.941 174.750 176.117 -0.710 0.000 1.007 66 I CA -0.893 59.852 61.300 -0.926 0.000 1.167 66 I CB 0.811 38.114 38.000 -1.161 0.000 1.320 66 I HN 0.586 nan 8.210 nan 0.000 0.458 67 Y N 5.102 125.240 120.300 -0.269 0.000 2.341 67 Y HA 0.423 4.973 4.550 -0.001 0.000 0.340 67 Y C 0.389 176.308 175.900 0.031 0.000 0.997 67 Y CA -0.265 57.764 58.100 -0.118 0.000 1.149 67 Y CB 0.529 38.958 38.460 -0.051 0.000 1.171 67 Y HN 0.514 nan 8.280 nan 0.000 0.494 68 H N 1.460 120.547 119.070 0.028 0.000 2.754 68 H HA 0.481 5.036 4.556 -0.001 0.000 0.352 68 H C -0.996 174.293 175.328 -0.065 0.000 1.213 68 H CA -1.362 54.694 56.048 0.014 0.000 1.244 68 H CB 1.590 31.384 29.762 0.054 0.000 1.843 68 H HN 0.302 nan 8.280 nan 0.000 0.587 69 L N 0.946 122.146 121.223 -0.038 0.000 2.399 69 L HA 0.327 4.667 4.340 -0.001 0.000 0.265 69 L C 0.386 177.217 176.870 -0.066 0.000 1.089 69 L CA -0.231 54.542 54.840 -0.113 0.000 0.802 69 L CB 0.681 42.593 42.059 -0.246 0.000 1.180 69 L HN 0.694 nan 8.230 nan 0.000 0.454 70 A N 2.349 125.143 122.820 -0.044 0.000 2.498 70 A HA 0.321 4.640 4.320 -0.001 0.000 0.239 70 A C 0.722 178.274 177.584 -0.054 0.000 1.068 70 A CA -0.079 51.941 52.037 -0.028 0.000 0.766 70 A CB -0.302 18.690 19.000 -0.013 0.000 1.003 70 A HN 0.784 nan 8.150 nan 0.000 0.497 71 R N -0.627 119.849 120.500 -0.041 0.000 3.758 71 R HA -0.170 4.170 4.340 -0.001 0.000 0.299 71 R C 0.375 176.620 176.300 -0.091 0.000 1.182 71 R CA 1.053 57.123 56.100 -0.050 0.000 0.809 71 R CB -2.879 27.396 30.300 -0.042 0.000 1.249 71 R HN 1.053 nan 8.270 nan 0.000 0.497 75 S N 1.515 117.217 115.700 0.003 0.000 2.584 75 S HA 0.437 4.907 4.470 -0.001 0.000 0.273 75 S C 0.549 175.161 174.600 0.020 0.000 1.311 75 S CA -0.223 57.983 58.200 0.010 0.000 1.034 75 S CB 1.080 64.284 63.200 0.007 0.000 0.939 75 S HN 0.130 nan 8.310 nan 0.000 0.513 76 D N 1.599 122.012 120.400 0.022 0.000 2.133 76 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 76 D C 1.766 178.088 176.300 0.037 0.000 0.997 76 D CA 1.716 55.734 54.000 0.030 0.000 0.840 76 D CB -0.208 40.606 40.800 0.024 0.000 0.947 76 D HN 0.811 nan 8.370 nan 0.000 0.452 77 E N 0.364 120.581 120.200 0.030 0.000 2.077 77 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 77 E C 2.217 178.840 176.600 0.039 0.000 0.989 77 E CA 0.772 57.191 56.400 0.032 0.000 0.800 77 E CB -0.088 29.627 29.700 0.024 0.000 0.746 77 E HN 0.413 nan 8.360 nan 0.000 0.452 78 Q N 0.366 120.184 119.800 0.030 0.000 2.050 78 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 78 Q C 2.250 178.294 176.000 0.074 0.000 0.980 78 Q CA 1.258 57.076 55.803 0.026 0.000 0.840 78 Q CB -0.083 28.657 28.738 0.002 0.000 0.898 78 Q HN 0.166 nan 8.270 nan 0.000 0.424 79 R N 0.119 120.668 120.500 0.082 0.000 2.066 79 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 79 R C 2.385 178.790 176.300 0.175 0.000 1.131 79 R CA 1.081 57.261 56.100 0.134 0.000 0.955 79 R CB -0.115 30.243 30.300 0.096 0.000 0.851 79 R HN 0.234 nan 8.270 nan 0.000 0.432 80 Q N -0.182 119.687 119.800 0.115 0.000 2.084 80 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 80 Q C 2.255 178.314 176.000 0.097 0.000 0.978 80 Q CA 1.879 57.742 55.803 0.099 0.000 0.844 80 Q CB -0.493 28.284 28.738 0.065 0.000 0.898 80 Q HN 0.519 nan 8.270 nan 0.000 0.426 81 G N 0.097 108.954 108.800 0.096 0.000 2.418 81 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 81 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 81 G C 1.317 176.287 174.900 0.117 0.000 1.158 81 G CA 0.581 45.734 45.100 0.089 0.000 0.771 81 G HN 0.350 nan 8.290 nan 0.000 0.545 82 F N 1.344 121.303 119.950 0.015 0.000 2.095 82 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 82 F C 2.444 178.261 175.800 0.027 0.000 1.104 82 F CA 1.275 59.296 58.000 0.035 0.000 1.232 82 F CB -0.263 38.751 39.000 0.023 0.000 0.987 82 F HN 0.054 nan 8.300 nan 0.000 0.475 83 L N 0.226 121.462 121.223 0.021 0.000 2.046 83 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 83 L C 2.608 179.410 176.870 -0.112 0.000 1.077 83 L CA 1.772 56.577 54.840 -0.058 0.000 0.747 83 L CB -0.869 41.276 42.059 0.143 0.000 0.896 83 L HN 0.120 nan 8.230 nan 0.000 0.432 84 K N 0.430 120.800 120.400 -0.049 0.000 2.044 84 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 84 K C 2.376 178.894 176.600 -0.135 0.000 1.049 84 K CA 1.741 57.995 56.287 -0.055 0.000 0.927 84 K CB -0.003 32.492 32.500 -0.008 0.000 0.713 84 K HN -0.009 nan 8.250 nan 0.000 0.443 85 R N 1.558 121.961 120.500 -0.163 0.000 2.075 85 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 85 R C 2.216 178.265 176.300 -0.418 0.000 1.126 85 R CA 1.827 57.817 56.100 -0.183 0.000 0.963 85 R CB -0.556 29.707 30.300 -0.061 0.000 0.858 85 R HN 0.545 nan 8.270 nan 0.000 0.435 86 I N -2.089 118.082 120.570 -0.664 0.000 2.406 86 I HA -0.059 4.110 4.170 -0.001 0.000 0.249 86 I C 0.883 176.390 176.117 -1.017 0.000 1.122 86 I CA 1.484 62.110 61.300 -1.123 0.000 1.431 86 I CB -0.430 37.047 38.000 -0.871 0.000 1.087 86 I HN -0.071 nan 8.210 nan 0.000 0.424 87 D N 2.261 122.387 120.400 -0.457 0.000 2.182 87 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 87 D C 2.392 178.541 176.300 -0.251 0.000 0.986 87 D CA 1.797 55.685 54.000 -0.186 0.000 0.847 87 D CB -0.122 40.682 40.800 0.007 0.000 0.942 87 D HN 0.558 nan 8.370 nan 0.000 0.467 88 A N 0.338 122.987 122.820 -0.285 0.000 2.024 88 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 88 A C 1.805 179.309 177.584 -0.134 0.000 1.164 88 A CA 1.458 53.397 52.037 -0.164 0.000 0.643 88 A CB -0.747 18.192 19.000 -0.102 0.000 0.806 88 A HN 0.423 nan 8.150 nan 0.000 0.451 89 F N -2.805 117.044 119.950 -0.168 0.000 2.653 89 F HA 0.366 4.893 4.527 -0.001 0.000 0.288 89 F C 1.503 177.095 175.800 -0.348 0.000 1.121 89 F CA -0.176 57.684 58.000 -0.233 0.000 1.384 89 F CB -0.406 38.432 39.000 -0.271 0.000 1.115 89 F HN 0.010 nan 8.300 nan 0.000 0.599 90 L N 0.723 121.650 121.223 -0.493 0.000 2.027 90 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 90 L C 2.439 178.830 176.870 -0.799 0.000 1.074 90 L CA 1.866 56.309 54.840 -0.662 0.000 0.745 90 L CB -1.146 40.716 42.059 -0.329 0.000 0.898 90 L HN 0.206 nan 8.230 nan 0.000 0.433 91 T N -0.372 113.973 114.554 -0.348 0.000 2.652 91 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 91 T C -1.463 173.087 174.700 -0.249 0.000 1.039 91 T CA 0.659 62.640 62.100 -0.198 0.000 1.153 91 T CB -1.172 67.780 68.868 0.140 0.000 0.863 91 T HN 0.196 nan 8.240 nan 0.000 0.428 95 E N 2.739 122.916 120.200 -0.039 0.000 2.058 95 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 95 E C -0.984 175.682 176.600 0.109 0.000 0.997 95 E CA 2.171 58.650 56.400 0.131 0.000 0.801 95 E CB -1.225 28.572 29.700 0.160 0.000 0.746 95 E HN 0.233 nan 8.360 nan 0.000 0.450 96 P HA -0.078 nan 4.420 nan 0.000 0.225 96 P C 0.341 177.677 177.300 0.060 0.000 1.148 96 P CA 1.361 64.491 63.100 0.050 0.000 0.779 96 P CB 0.075 31.786 31.700 0.019 0.000 0.780 97 K N -1.779 118.668 120.400 0.079 0.000 2.404 97 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 97 K C 1.231 177.897 176.600 0.110 0.000 1.023 97 K CA 0.557 56.895 56.287 0.085 0.000 1.094 97 K CB -0.229 32.325 32.500 0.090 0.000 0.841 97 K HN 0.057 nan 8.250 nan 0.000 0.523 98 G N 2.147 111.030 108.800 0.139 0.000 2.166 98 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 98 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 98 G C 0.197 175.228 174.900 0.220 0.000 0.986 98 G CA -0.047 45.154 45.100 0.169 0.000 0.683 98 G HN 0.269 nan 8.290 nan 0.000 0.527 99 I N 1.059 121.762 120.570 0.222 0.000 2.648 99 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 99 I C -0.058 176.289 176.117 0.383 0.000 1.153 99 I CA -0.074 61.352 61.300 0.209 0.000 1.426 99 I CB 0.460 38.474 38.000 0.024 0.000 1.381 99 I HN -0.004 nan 8.210 nan 0.000 0.571 100 D N 6.131 126.701 120.400 0.283 0.000 2.198 100 D HA 0.377 5.016 4.640 -0.001 0.000 0.245 100 D C -0.863 175.591 176.300 0.256 0.000 1.079 100 D CA -0.049 54.105 54.000 0.257 0.000 0.854 100 D CB 1.239 42.111 40.800 0.119 0.000 1.148 100 D HN 0.444 nan 8.370 nan 0.000 0.456 101 W N 0.984 122.258 121.300 -0.043 0.000 3.033 101 W HA 0.636 5.296 4.660 -0.001 0.000 0.336 101 W C -1.143 175.384 176.519 0.014 0.000 1.173 101 W CA -0.988 56.325 57.345 -0.053 0.000 1.185 101 W CB 1.469 30.847 29.460 -0.137 0.000 1.425 101 W HN 0.176 nan 8.180 nan 0.000 0.536 102 E N 2.514 122.788 120.200 0.124 0.000 2.321 102 E HA 0.372 4.721 4.350 -0.001 0.000 0.278 102 E C -1.857 174.840 176.600 0.161 0.000 0.902 102 E CA -0.907 55.474 56.400 -0.033 0.000 0.758 102 E CB 2.175 31.860 29.700 -0.024 0.000 1.213 102 E HN 0.631 nan 8.360 nan 0.000 0.426 103 Y N 1.696 122.057 120.300 0.102 0.000 2.570 103 Y HA 0.830 5.380 4.550 -0.001 0.000 0.345 103 Y C -1.202 174.738 175.900 0.067 0.000 1.014 103 Y CA -1.199 56.913 58.100 0.020 0.000 1.063 103 Y CB 1.203 39.656 38.460 -0.011 0.000 1.272 103 Y HN 0.408 nan 8.280 nan 0.000 0.477 104 F N -0.745 119.276 119.950 0.118 0.000 2.668 104 F HA 0.807 5.333 4.527 -0.001 0.000 0.309 104 F C -2.279 173.449 175.800 -0.120 0.000 1.117 104 F CA -1.591 56.428 58.000 0.033 0.000 0.951 104 F CB 1.204 40.169 39.000 -0.058 0.000 1.323 104 F HN 0.415 nan 8.300 nan 0.000 0.451 105 V N 1.360 121.267 119.914 -0.012 0.000 2.513 105 V HA 0.680 4.800 4.120 -0.001 0.000 0.299 105 V C -0.305 175.736 176.094 -0.089 0.000 1.035 105 V CA -0.379 61.761 62.300 -0.266 0.000 0.889 105 V CB 1.557 33.205 31.823 -0.292 0.000 0.988 105 V HN 1.024 nan 8.190 nan 0.000 0.440 106 T N 3.777 118.204 114.554 -0.212 0.000 2.908 106 T HA 0.607 4.956 4.350 -0.001 0.000 0.290 106 T C -0.830 173.849 174.700 -0.035 0.000 1.034 106 T CA -0.490 61.573 62.100 -0.062 0.000 1.010 106 T CB 1.478 70.316 68.868 -0.050 0.000 1.068 106 T HN 0.804 nan 8.240 nan 0.000 0.481 107 E N 1.033 121.251 120.200 0.029 0.000 2.238 107 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 107 E C -1.090 175.545 176.600 0.059 0.000 0.887 107 E CA -1.036 55.393 56.400 0.048 0.000 0.769 107 E CB 2.091 31.811 29.700 0.033 0.000 1.187 107 E HN 0.725 nan 8.360 nan 0.000 0.416 108 A N 3.062 125.912 122.820 0.050 0.000 2.413 108 A HA 0.709 5.028 4.320 -0.001 0.000 0.307 108 A C -2.614 174.981 177.584 0.018 0.000 1.087 108 A CA -1.876 50.188 52.037 0.045 0.000 0.750 108 A CB 0.866 19.900 19.000 0.057 0.000 1.296 108 A HN 0.344 nan 8.150 nan 0.000 0.423 109 P HA 0.104 nan 4.420 nan 0.000 0.265 109 P C 0.399 177.719 177.300 0.034 0.000 1.193 109 P CA 0.102 63.218 63.100 0.025 0.000 0.765 109 P CB 0.430 32.150 31.700 0.034 0.000 0.823 110 R N 2.295 122.811 120.500 0.026 0.000 2.096 110 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 110 R C 1.081 177.454 176.300 0.121 0.000 1.127 110 R CA 1.712 57.844 56.100 0.054 0.000 0.968 110 R CB -0.509 29.805 30.300 0.024 0.000 0.861 110 R HN 0.578 nan 8.270 nan 0.000 0.440 111 D N 0.198 120.646 120.400 0.080 0.000 2.340 111 D HA -0.053 4.586 4.640 -0.001 0.000 0.220 111 D C 0.991 177.340 176.300 0.082 0.000 1.039 111 D CA 0.464 54.507 54.000 0.071 0.000 0.866 111 D CB -0.004 40.820 40.800 0.039 0.000 0.913 111 D HN 0.226 nan 8.370 nan 0.000 0.523 112 L N -0.651 120.640 121.223 0.113 0.000 2.965 112 L HA 0.329 4.669 4.340 -0.001 0.000 0.254 112 L C -0.689 176.290 176.870 0.180 0.000 1.220 112 L CA -0.765 54.140 54.840 0.109 0.000 1.023 112 L CB 0.146 42.253 42.059 0.079 0.000 1.355 112 L HN 0.038 nan 8.230 nan 0.000 0.545 113 W N 2.219 123.507 121.300 -0.020 0.000 2.475 113 W HA 0.531 5.191 4.660 -0.001 0.000 0.317 113 W C -0.793 175.716 176.519 -0.017 0.000 1.046 113 W CA -1.121 56.207 57.345 -0.028 0.000 1.215 113 W CB 0.934 30.359 29.460 -0.058 0.000 1.335 113 W HN -0.203 nan 8.180 nan 0.000 0.471 114 K N 6.676 126.967 120.400 -0.181 0.000 2.508 114 K HA 0.571 4.890 4.320 -0.001 0.000 0.260 114 K C -1.317 175.137 176.600 -0.243 0.000 0.949 114 K CA -1.051 55.048 56.287 -0.313 0.000 0.834 114 K CB 2.715 35.155 32.500 -0.100 0.000 1.365 114 K HN 0.420 nan 8.250 nan 0.000 0.437 115 I N 2.173 122.627 120.570 -0.194 0.000 2.436 115 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 115 I C -0.440 175.680 176.117 0.005 0.000 1.010 115 I CA -0.838 60.453 61.300 -0.015 0.000 1.098 115 I CB 1.617 39.679 38.000 0.103 0.000 1.266 115 I HN 0.626 nan 8.210 nan 0.000 0.434 116 N N 4.536 123.237 118.700 0.002 0.000 2.716 116 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 116 N C 0.917 176.411 175.510 -0.027 0.000 1.033 116 N CA 1.462 54.494 53.050 -0.030 0.000 0.727 116 N CB -1.072 37.364 38.487 -0.085 0.000 0.950 116 N HN 1.157 nan 8.380 nan 0.000 0.541 117 G N -2.186 106.606 108.800 -0.013 0.000 2.155 117 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 117 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 117 G C -0.103 174.799 174.900 0.002 0.000 0.983 117 G CA 0.612 45.707 45.100 -0.008 0.000 0.676 117 G HN 0.474 nan 8.290 nan 0.000 0.528 118 L N 0.153 121.388 121.223 0.019 0.000 2.346 118 L HA 0.764 5.104 4.340 -0.001 0.000 0.276 118 L C 0.735 177.617 176.870 0.020 0.000 1.006 118 L CA -0.766 54.123 54.840 0.082 0.000 0.817 118 L CB 2.059 44.250 42.059 0.220 0.000 1.272 118 L HN 0.228 nan 8.230 nan 0.000 0.421 119 A N 4.294 127.097 122.820 -0.028 0.000 2.404 119 A HA 0.556 4.876 4.320 -0.001 0.000 0.273 119 A C -2.293 175.126 177.584 -0.276 0.000 1.144 119 A CA -1.060 50.872 52.037 -0.175 0.000 0.806 119 A CB -0.498 18.439 19.000 -0.106 0.000 1.080 119 A HN 0.417 nan 8.150 nan 0.000 0.509 120 P HA 0.220 nan 4.420 nan 0.000 0.269 120 P C -2.222 174.694 177.300 -0.639 0.000 1.215 120 P CA -0.656 61.910 63.100 -0.890 0.000 0.780 120 P CB 0.019 31.067 31.700 -1.087 0.000 0.898 121 P HA 0.171 nan 4.420 nan 0.000 0.274 121 P C -0.839 176.321 177.300 -0.232 0.000 1.256 121 P CA -0.393 62.443 63.100 -0.440 0.000 0.795 121 P CB 0.382 31.776 31.700 -0.510 0.000 1.038 122 A N 0.878 123.604 122.820 -0.156 0.000 2.462 122 A HA 0.435 4.755 4.320 -0.001 0.000 0.243 122 A C 0.712 178.262 177.584 -0.056 0.000 1.076 122 A CA -0.029 51.958 52.037 -0.084 0.000 0.773 122 A CB -0.742 18.213 19.000 -0.075 0.000 1.010 122 A HN 0.665 nan 8.150 nan 0.000 0.493 123 A N 1.438 124.246 122.820 -0.020 0.000 2.567 123 A HA 0.457 4.777 4.320 -0.001 0.000 0.240 123 A C 1.690 179.269 177.584 -0.009 0.000 1.053 123 A CA 0.905 52.943 52.037 0.001 0.000 0.755 123 A CB -0.811 18.189 19.000 0.000 0.000 0.978 123 A HN 2.777 nan 8.150 nan 0.000 0.507 124 G N 1.504 110.306 108.800 0.003 0.000 2.179 124 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 124 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 124 G C 0.645 175.537 174.900 -0.014 0.000 0.977 124 G CA 1.014 46.115 45.100 0.001 0.000 0.641 124 G HN 2.172 nan 8.290 nan 0.000 0.533 125 S N -0.301 115.378 115.700 -0.035 0.000 2.632 125 S HA 0.615 5.084 4.470 -0.001 0.000 0.267 125 S C 1.183 175.752 174.600 -0.051 0.000 1.276 125 S CA 0.248 58.413 58.200 -0.060 0.000 0.998 125 S CB 1.651 64.790 63.200 -0.102 0.000 0.953 125 S HN 0.093 nan 8.310 nan 0.000 0.547 126 E N 1.103 121.263 120.200 -0.068 0.000 2.110 126 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 126 E C 1.800 178.368 176.600 -0.053 0.000 0.988 126 E CA 1.317 57.687 56.400 -0.050 0.000 0.804 126 E CB -0.432 29.230 29.700 -0.064 0.000 0.745 126 E HN 0.760 nan 8.360 nan 0.000 0.458 127 E N 0.842 120.940 120.200 -0.171 0.000 2.072 127 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 127 E C 1.939 178.572 176.600 0.055 0.000 0.985 127 E CA 0.990 57.262 56.400 -0.213 0.000 0.801 127 E CB -0.199 29.167 29.700 -0.557 0.000 0.750 127 E HN 0.365 nan 8.360 nan 0.000 0.452 128 E N 1.034 121.203 120.200 -0.052 0.000 2.110 128 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 128 E C 1.498 178.194 176.600 0.160 0.000 0.988 128 E CA 1.087 57.495 56.400 0.012 0.000 0.804 128 E CB 0.075 29.759 29.700 -0.026 0.000 0.745 128 E HN 0.155 nan 8.360 nan 0.000 0.458 129 K N -0.024 120.449 120.400 0.123 0.000 2.097 129 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 129 K C 2.130 178.855 176.600 0.208 0.000 1.049 129 K CA 1.253 57.621 56.287 0.135 0.000 0.933 129 K CB 0.042 32.594 32.500 0.087 0.000 0.717 129 K HN 0.040 nan 8.250 nan 0.000 0.442 130 V N 0.059 120.147 119.914 0.290 0.000 2.358 130 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 130 V C 1.845 178.196 176.094 0.428 0.000 1.047 130 V CA 1.516 64.034 62.300 0.362 0.000 1.035 130 V CB -0.535 31.596 31.823 0.513 0.000 0.658 130 V HN 0.388 nan 8.190 nan 0.000 0.452 131 W N -0.044 121.398 121.300 0.237 0.000 2.358 131 W HA -0.122 4.537 4.660 -0.001 0.000 0.303 131 W C 2.476 179.145 176.519 0.250 0.000 1.208 131 W CA 1.346 58.848 57.345 0.262 0.000 1.274 131 W CB -1.293 28.375 29.460 0.347 0.000 1.138 131 W HN 0.031 nan 8.180 nan 0.000 0.515 132 V N 0.412 120.560 119.914 0.390 0.000 2.287 132 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 132 V C 2.517 178.717 176.094 0.176 0.000 1.053 132 V CA 2.264 64.701 62.300 0.228 0.000 1.027 132 V CB -0.921 30.981 31.823 0.132 0.000 0.646 132 V HN 0.144 nan 8.190 nan 0.000 0.447 133 R N -0.055 120.539 120.500 0.156 0.000 2.073 133 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 133 R C 2.213 178.554 176.300 0.068 0.000 1.134 133 R CA 1.699 57.860 56.100 0.101 0.000 0.952 133 R CB -0.150 30.209 30.300 0.097 0.000 0.850 133 R HN 0.546 nan 8.270 nan 0.000 0.433 134 E N 0.210 120.447 120.200 0.062 0.000 2.358 134 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 134 E C 0.241 176.795 176.600 -0.077 0.000 1.010 134 E CA 0.157 56.540 56.400 -0.028 0.000 0.856 134 E CB -0.248 29.401 29.700 -0.085 0.000 0.795 134 E HN 0.284 nan 8.360 nan 0.000 0.504 135 N N 1.371 120.085 118.700 0.024 0.000 2.716 135 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 135 N C -0.753 174.415 175.510 -0.570 0.000 1.033 135 N CA 1.115 54.188 53.050 0.038 0.000 0.727 135 N CB -0.837 37.692 38.487 0.070 0.000 0.950 135 N HN 0.377 nan 8.380 nan 0.000 0.541 136 R N -2.690 117.337 120.500 -0.788 0.000 2.734 136 R HA 0.627 4.967 4.340 -0.001 0.000 0.271 136 R C -3.301 172.312 176.300 -1.145 0.000 1.021 136 R CA -1.826 53.538 56.100 -1.227 0.000 0.893 136 R CB 0.850 30.744 30.300 -0.677 0.000 1.244 136 R HN -0.121 nan 8.270 nan 0.000 0.464 137 P HA 0.118 nan 4.420 nan 0.000 0.276 137 P C -0.646 175.931 177.300 -1.205 0.000 1.253 137 P CA -0.370 61.740 63.100 -1.651 0.000 0.766 137 P CB 0.956 32.139 31.700 -0.861 0.000 0.845 138 V N 4.975 124.027 119.914 -1.437 0.000 2.398 138 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 138 V C 0.679 176.436 176.094 -0.562 0.000 1.026 138 V CA -0.730 61.121 62.300 -0.749 0.000 0.868 138 V CB 1.273 32.714 31.823 -0.637 0.000 0.982 138 V HN 0.416 nan 8.190 nan 0.000 0.443 139 R N 4.020 124.251 120.500 -0.448 0.000 2.340 139 R HA 0.514 4.854 4.340 -0.001 0.000 0.300 139 R C -1.083 174.970 176.300 -0.412 0.000 1.069 139 R CA 0.095 56.028 56.100 -0.279 0.000 0.984 139 R CB 0.364 30.581 30.300 -0.137 0.000 1.003 139 R HN 0.460 nan 8.270 nan 0.000 0.459 140 F N 0.000 120.016 119.950 0.110 0.000 2.286 140 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 140 F CA 0.000 58.049 58.000 0.082 0.000 1.383 140 F CB 0.000 39.056 39.000 0.093 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574