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 2qbj_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.239 175.510 -0.452 0.000 1.280 3 N CA 0.000 52.924 53.050 -0.209 0.000 0.885 3 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 4 Q N -0.783 118.720 119.800 -0.495 0.000 2.193 4 Q HA 0.515 4.855 4.340 0.000 0.000 0.246 4 Q C -1.477 174.126 176.000 -0.662 0.000 0.959 4 Q CA -0.633 54.947 55.803 -0.372 0.000 0.904 4 Q CB 1.378 30.058 28.738 -0.096 0.000 1.238 4 Q HN 0.444 nan 8.270 nan 0.000 0.469 5 Y N 0.635 121.095 120.300 0.267 0.000 2.307 5 Y HA 0.201 4.751 4.550 0.000 0.000 0.323 5 Y C -1.319 174.729 175.900 0.247 0.000 1.100 5 Y CA -0.893 57.344 58.100 0.228 0.000 1.140 5 Y CB 0.833 39.386 38.460 0.156 0.000 1.159 5 Y HN 0.551 nan 8.280 nan 0.000 0.436 6 Y N 2.405 122.828 120.300 0.204 0.000 2.304 6 Y HA 0.758 5.308 4.550 0.000 0.000 0.328 6 Y C 0.117 175.949 175.900 -0.113 0.000 1.123 6 Y CA -0.575 57.460 58.100 -0.108 0.000 1.218 6 Y CB 1.321 39.677 38.460 -0.173 0.000 1.207 6 Y HN 0.717 nan 8.280 nan 0.000 0.495 7 G N 4.211 112.360 108.800 -1.085 0.000 2.557 7 G HA2 0.380 4.340 3.960 0.000 0.000 0.310 7 G HA3 0.380 4.340 3.960 0.000 0.000 0.310 7 G C 0.184 174.394 174.900 -1.150 0.000 1.328 7 G CA -0.155 44.392 45.100 -0.922 0.000 0.945 7 G HN 0.862 nan 8.290 nan 0.000 0.494 8 T N 0.977 114.976 114.554 -0.925 0.000 2.536 8 T HA 0.383 4.733 4.350 0.000 0.000 0.236 8 T C 1.457 175.990 174.700 -0.279 0.000 1.227 8 T CA 0.837 62.664 62.100 -0.456 0.000 1.505 8 T CB -0.896 67.847 68.868 -0.209 0.000 0.969 8 T HN 2.237 nan 8.240 nan 0.000 0.390 9 G N 2.234 110.870 108.800 -0.274 0.000 3.396 9 G HA2 0.104 4.064 3.960 0.000 0.000 0.682 9 G HA3 0.104 4.064 3.960 0.000 0.000 0.682 9 G C -0.409 174.562 174.900 0.119 0.000 0.924 9 G CA -0.282 44.766 45.100 -0.086 0.000 0.770 9 G HN 1.085 nan 8.290 nan 0.000 0.484 10 R N 0.977 121.642 120.500 0.275 0.000 2.709 10 R HA 0.900 5.240 4.340 0.000 0.000 0.270 10 R C -0.415 175.942 176.300 0.095 0.000 1.038 10 R CA -0.935 55.249 56.100 0.140 0.000 0.872 10 R CB 1.383 31.741 30.300 0.097 0.000 1.259 10 R HN 1.707 nan 8.270 nan 0.000 0.473 11 R N -0.016 120.512 120.500 0.046 0.000 3.112 11 R HA 0.253 4.593 4.340 0.000 0.000 0.271 11 R C -1.423 174.881 176.300 0.008 0.000 1.008 11 R CA -1.240 54.863 56.100 0.006 0.000 0.903 11 R CB 0.637 30.914 30.300 -0.039 0.000 1.267 11 R HN 0.730 nan 8.270 nan 0.000 0.514 12 K N 1.946 122.344 120.400 -0.002 0.000 3.278 12 K HA -0.231 4.089 4.320 0.000 0.000 0.270 12 K C -0.297 176.311 176.600 0.014 0.000 0.955 12 K CA 1.289 57.577 56.287 0.001 0.000 0.723 12 K CB -1.543 30.952 32.500 -0.007 0.000 1.382 12 K HN 1.305 nan 8.250 nan 0.000 0.461 13 S N -2.440 113.271 115.700 0.019 0.000 3.581 13 S HA -0.238 4.232 4.470 0.000 0.000 0.354 13 S C -0.188 174.434 174.600 0.036 0.000 1.059 13 S CA 1.042 59.257 58.200 0.026 0.000 1.060 13 S CB -1.194 62.019 63.200 0.022 0.000 0.908 13 S HN 0.633 nan 8.310 nan 0.000 0.475 14 S N 0.361 116.086 115.700 0.042 0.000 2.745 14 S HA 0.706 5.176 4.470 0.000 0.000 0.283 14 S C -0.149 174.489 174.600 0.063 0.000 1.170 14 S CA 0.071 58.306 58.200 0.058 0.000 1.119 14 S CB 1.058 64.298 63.200 0.066 0.000 1.035 14 S HN 1.562 nan 8.310 nan 0.000 0.483 15 A N 3.852 126.707 122.820 0.058 0.000 2.260 15 A HA 0.846 5.166 4.320 0.000 0.000 0.308 15 A C 0.376 177.990 177.584 0.051 0.000 1.254 15 A CA -0.359 51.712 52.037 0.056 0.000 0.874 15 A CB 0.508 19.537 19.000 0.049 0.000 1.153 15 A HN 1.070 nan 8.150 nan 0.000 0.527 16 A N 3.142 125.989 122.820 0.045 0.000 2.288 16 A HA 0.918 5.238 4.320 0.000 0.000 0.328 16 A C 0.076 177.655 177.584 -0.008 0.000 1.123 16 A CA -0.812 51.238 52.037 0.022 0.000 0.861 16 A CB 1.012 20.033 19.000 0.036 0.000 1.272 16 A HN 0.809 nan 8.150 nan 0.000 0.490 17 R N 0.086 120.558 120.500 -0.046 0.000 2.512 17 R HA 0.507 4.847 4.340 0.000 0.000 0.291 17 R C -1.694 174.483 176.300 -0.206 0.000 1.097 17 R CA -0.448 55.622 56.100 -0.050 0.000 0.940 17 R CB 1.967 32.286 30.300 0.032 0.000 1.198 17 R HN 0.488 nan 8.270 nan 0.000 0.429 18 V N 2.146 121.853 119.914 -0.344 0.000 2.881 18 V HA 0.587 4.707 4.120 0.000 0.000 0.316 18 V C -0.580 175.317 176.094 -0.328 0.000 1.070 18 V CA -0.759 61.393 62.300 -0.247 0.000 0.976 18 V CB 1.807 33.527 31.823 -0.172 0.000 1.038 18 V HN 0.570 nan 8.190 nan 0.000 0.446 19 F N 2.258 122.297 119.950 0.149 0.000 2.710 19 F HA 0.522 5.049 4.527 0.000 0.000 0.345 19 F C -0.069 175.842 175.800 0.185 0.000 1.362 19 F CA -0.773 57.354 58.000 0.211 0.000 1.175 19 F CB 0.663 39.831 39.000 0.280 0.000 1.561 19 F HN 0.213 nan 8.300 nan 0.000 0.593 20 I N 2.501 123.264 120.570 0.321 0.000 2.880 20 I HA 0.018 4.188 4.170 0.000 0.000 0.296 20 I C 0.194 176.541 176.117 0.384 0.000 1.220 20 I CA 0.488 61.949 61.300 0.268 0.000 1.435 20 I CB 0.135 38.236 38.000 0.167 0.000 1.339 20 I HN 0.404 nan 8.210 nan 0.000 0.583 21 K N 7.357 127.902 120.400 0.242 0.000 2.610 21 K HA 0.331 4.651 4.320 0.000 0.000 0.278 21 K C -2.609 174.058 176.600 0.112 0.000 0.964 21 K CA -1.188 55.230 56.287 0.217 0.000 0.859 21 K CB 2.416 35.000 32.500 0.141 0.000 1.434 21 K HN 0.184 nan 8.250 nan 0.000 0.410 22 P HA 0.047 nan 4.420 nan 0.000 0.277 22 P C 0.247 177.570 177.300 0.039 0.000 1.617 22 P CA 0.194 63.331 63.100 0.063 0.000 0.829 22 P CB -0.571 31.193 31.700 0.107 0.000 1.774 23 G N 1.984 110.803 108.800 0.033 0.000 3.474 23 G HA2 -0.049 3.911 3.960 0.000 0.000 0.269 23 G HA3 -0.049 3.911 3.960 0.000 0.000 0.269 23 G C 1.035 175.944 174.900 0.014 0.000 1.339 23 G CA 0.078 45.191 45.100 0.021 0.000 1.258 23 G HN 0.467 nan 8.290 nan 0.000 0.560 24 N N -0.431 118.274 118.700 0.008 0.000 2.308 24 N HA -0.289 4.451 4.740 0.000 0.000 0.217 24 N C 1.085 176.594 175.510 -0.001 0.000 0.387 24 N CA 2.673 55.725 53.050 0.003 0.000 4.100 24 N CB -1.529 36.962 38.487 0.006 0.000 0.810 24 N HN 1.273 nan 8.380 nan 0.000 0.245 25 G N 1.083 109.887 108.800 0.008 0.000 4.657 25 G HA2 0.178 4.138 3.960 0.000 0.000 0.224 25 G HA3 0.178 4.138 3.960 0.000 0.000 0.224 25 G C -0.552 174.363 174.900 0.025 0.000 1.018 25 G CA 0.056 45.162 45.100 0.011 0.000 1.236 25 G HN 0.549 nan 8.290 nan 0.000 0.677 26 K N 0.014 120.433 120.400 0.032 0.000 2.168 26 K HA 0.677 4.997 4.320 0.000 0.000 0.258 26 K C -0.549 176.091 176.600 0.066 0.000 1.010 26 K CA -0.279 56.034 56.287 0.043 0.000 0.929 26 K CB 1.114 33.636 32.500 0.036 0.000 0.998 26 K HN 0.100 nan 8.250 nan 0.000 0.479 27 I N 1.903 122.517 120.570 0.074 0.000 2.517 27 I HA 0.113 4.283 4.170 0.000 0.000 0.280 27 I C -1.173 175.005 176.117 0.101 0.000 1.061 27 I CA -0.405 60.952 61.300 0.093 0.000 1.091 27 I CB 1.840 39.891 38.000 0.085 0.000 1.205 27 I HN 0.138 nan 8.210 nan 0.000 0.459 28 V N 7.003 127.008 119.914 0.152 0.000 2.250 28 V HA 0.404 4.524 4.120 0.000 0.000 0.268 28 V C 0.293 176.477 176.094 0.151 0.000 1.043 28 V CA -0.422 61.980 62.300 0.171 0.000 0.814 28 V CB 0.405 32.368 31.823 0.233 0.000 1.072 28 V HN 0.468 nan 8.190 nan 0.000 0.451 29 I N 3.434 124.009 120.570 0.008 0.000 2.379 29 I HA 0.247 4.417 4.170 0.000 0.000 0.290 29 I C 1.041 177.014 176.117 -0.240 0.000 1.063 29 I CA 0.091 61.309 61.300 -0.136 0.000 1.351 29 I CB -0.108 37.785 38.000 -0.178 0.000 1.410 29 I HN 0.707 nan 8.210 nan 0.000 0.505 30 N N 5.391 123.932 118.700 -0.265 0.000 2.735 30 N HA -0.250 4.490 4.740 0.000 0.000 0.248 30 N C -0.099 175.359 175.510 -0.087 0.000 1.083 30 N CA 0.477 53.387 53.050 -0.233 0.000 0.703 30 N CB -0.551 37.708 38.487 -0.380 0.000 1.005 30 N HN 0.772 nan 8.380 nan 0.000 0.550 31 Q N -3.756 116.089 119.800 0.075 0.000 2.465 31 Q HA -0.239 4.101 4.340 0.000 0.000 0.248 31 Q C -0.211 175.810 176.000 0.036 0.000 0.819 31 Q CA 1.233 57.108 55.803 0.119 0.000 1.219 31 Q CB -0.796 27.991 28.738 0.082 0.000 1.472 31 Q HN 0.554 nan 8.270 nan 0.000 0.630 32 R N -0.097 120.399 120.500 -0.007 0.000 3.006 32 R HA 0.679 5.019 4.340 0.000 0.000 0.235 32 R C -0.170 176.138 176.300 0.013 0.000 1.362 32 R CA -0.405 55.685 56.100 -0.016 0.000 1.067 32 R CB 1.367 31.629 30.300 -0.063 0.000 1.396 32 R HN 0.044 nan 8.270 nan 0.000 0.504 33 S N 0.212 115.925 115.700 0.022 0.000 2.616 33 S HA 0.102 4.572 4.470 0.000 0.000 0.277 33 S C 1.043 175.672 174.600 0.049 0.000 1.234 33 S CA -0.656 57.567 58.200 0.038 0.000 1.028 33 S CB 1.010 64.233 63.200 0.038 0.000 0.988 33 S HN 0.519 nan 8.310 nan 0.000 0.522 34 L N 3.687 124.949 121.223 0.066 0.000 1.963 34 L HA -0.064 4.276 4.340 0.000 0.000 0.220 34 L C 1.495 178.432 176.870 0.112 0.000 1.076 34 L CA 2.190 57.086 54.840 0.094 0.000 0.772 34 L CB -1.185 40.931 42.059 0.095 0.000 0.892 34 L HN 0.834 nan 8.230 nan 0.000 0.435 35 E N -0.973 119.282 120.200 0.092 0.000 2.321 35 E HA -0.013 4.338 4.350 0.000 0.000 0.189 35 E C 1.425 178.071 176.600 0.077 0.000 1.125 35 E CA 0.116 56.572 56.400 0.093 0.000 1.005 35 E CB 0.149 29.891 29.700 0.071 0.000 1.140 35 E HN 0.549 nan 8.360 nan 0.000 0.457 36 Q N -1.244 118.600 119.800 0.074 0.000 2.499 36 Q HA 0.091 4.431 4.340 0.000 0.000 0.213 36 Q C 1.084 177.129 176.000 0.075 0.000 0.929 36 Q CA 0.450 56.290 55.803 0.063 0.000 0.904 36 Q CB -0.077 28.691 28.738 0.050 0.000 1.052 36 Q HN 0.389 nan 8.270 nan 0.000 0.589 37 Y N -0.806 119.402 120.300 -0.153 0.000 2.286 37 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 37 Y C 0.455 176.170 175.900 -0.308 0.000 1.124 37 Y CA 1.040 58.937 58.100 -0.339 0.000 1.178 37 Y CB 0.387 38.478 38.460 -0.615 0.000 1.010 37 Y HN 0.109 nan 8.280 nan 0.000 0.536 38 F N -0.255 119.723 119.950 0.047 0.000 2.814 38 F HA 0.361 4.888 4.527 0.000 0.000 0.326 38 F C 1.209 177.007 175.800 -0.003 0.000 1.159 38 F CA -0.577 57.400 58.000 -0.039 0.000 1.234 38 F CB 0.055 39.051 39.000 -0.006 0.000 1.016 38 F HN -0.085 nan 8.300 nan 0.000 0.510 39 G N 0.421 109.314 108.800 0.154 0.000 2.353 39 G HA2 0.148 4.108 3.960 0.000 0.000 0.239 39 G HA3 0.148 4.108 3.960 0.000 0.000 0.239 39 G C 0.535 175.482 174.900 0.078 0.000 1.295 39 G CA -0.090 45.072 45.100 0.103 0.000 0.884 39 G HN 0.573 nan 8.290 nan 0.000 0.537 40 R N 0.120 120.657 120.500 0.062 0.000 3.333 40 R HA -0.172 4.168 4.340 0.000 0.000 0.256 40 R C -0.328 175.992 176.300 0.033 0.000 1.010 40 R CA 1.402 57.526 56.100 0.040 0.000 0.680 40 R CB -1.363 28.955 30.300 0.031 0.000 1.102 40 R HN 0.774 nan 8.270 nan 0.000 0.440 41 E N -2.098 118.124 120.200 0.037 0.000 2.321 41 E HA 0.079 4.429 4.350 0.000 0.000 0.278 41 E C 0.235 176.825 176.600 -0.017 0.000 0.902 41 E CA -0.177 56.227 56.400 0.007 0.000 0.758 41 E CB 1.736 31.444 29.700 0.014 0.000 1.213 41 E HN 0.090 nan 8.360 nan 0.000 0.426 42 T N 1.102 115.632 114.554 -0.041 0.000 3.093 42 T HA -0.167 4.183 4.350 0.000 0.000 0.270 42 T C 1.277 175.921 174.700 -0.093 0.000 1.170 42 T CA 1.726 63.794 62.100 -0.052 0.000 1.072 42 T CB -0.163 68.671 68.868 -0.055 0.000 0.863 42 T HN 0.504 nan 8.240 nan 0.000 0.562 43 A N 2.394 125.124 122.820 -0.150 0.000 1.855 43 A HA 0.031 4.351 4.320 0.000 0.000 0.213 43 A C 2.292 179.770 177.584 -0.177 0.000 1.195 43 A CA 1.257 53.107 52.037 -0.312 0.000 0.610 43 A CB -0.569 18.006 19.000 -0.709 0.000 0.837 43 A HN 0.739 nan 8.150 nan 0.000 0.444 44 R N -0.022 120.482 120.500 0.007 0.000 2.355 44 R HA -0.119 4.221 4.340 0.000 0.000 0.219 44 R C 1.421 177.770 176.300 0.082 0.000 1.107 44 R CA 1.587 57.773 56.100 0.145 0.000 1.021 44 R CB -0.509 29.911 30.300 0.200 0.000 0.852 44 R HN 0.502 nan 8.270 nan 0.000 0.475 45 M N 1.191 120.810 119.600 0.031 0.000 2.299 45 M HA -0.014 4.466 4.480 0.000 0.000 0.264 45 M C 2.508 178.831 176.300 0.039 0.000 1.095 45 M CA 1.285 56.605 55.300 0.032 0.000 1.165 45 M CB -1.445 31.164 32.600 0.015 0.000 1.349 45 M HN 0.155 nan 8.290 nan 0.000 0.446 46 V N 1.138 121.060 119.914 0.013 0.000 2.324 46 V HA -0.181 3.939 4.120 0.000 0.000 0.250 46 V C 2.580 178.725 176.094 0.085 0.000 1.060 46 V CA 2.296 64.615 62.300 0.032 0.000 1.042 46 V CB -1.963 29.843 31.823 -0.028 0.000 0.650 46 V HN 0.363 nan 8.190 nan 0.000 0.450 47 V N -0.292 119.669 119.914 0.079 0.000 2.688 47 V HA -0.163 3.957 4.120 0.000 0.000 0.256 47 V C 2.591 178.742 176.094 0.096 0.000 1.084 47 V CA 2.275 64.641 62.300 0.110 0.000 1.103 47 V CB -1.246 30.668 31.823 0.152 0.000 0.688 47 V HN 0.564 nan 8.190 nan 0.000 0.480 48 R N -0.341 120.209 120.500 0.083 0.000 2.276 48 R HA 0.140 4.480 4.340 0.000 0.000 0.196 48 R C 2.367 178.700 176.300 0.055 0.000 0.961 48 R CA 0.603 56.738 56.100 0.059 0.000 1.024 48 R CB -0.243 30.088 30.300 0.051 0.000 0.940 48 R HN 0.629 nan 8.270 nan 0.000 0.480 49 Q N 1.187 121.053 119.800 0.110 0.000 2.030 49 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 49 Q C -0.778 175.221 176.000 -0.002 0.000 0.986 49 Q CA 1.525 57.426 55.803 0.163 0.000 0.843 49 Q CB -0.903 28.072 28.738 0.395 0.000 0.904 49 Q HN 0.292 nan 8.270 nan 0.000 0.420 50 P HA -0.125 nan 4.420 nan 0.000 0.231 50 P C 0.815 177.986 177.300 -0.214 0.000 1.158 50 P CA 1.196 64.083 63.100 -0.355 0.000 0.763 50 P CB 0.048 31.641 31.700 -0.179 0.000 0.805 51 L N -0.766 120.394 121.223 -0.105 0.000 2.362 51 L HA 0.159 4.499 4.340 0.000 0.000 0.204 51 L C 2.281 179.112 176.870 -0.066 0.000 1.060 51 L CA 0.446 55.239 54.840 -0.079 0.000 0.827 51 L CB -0.930 41.108 42.059 -0.035 0.000 1.027 51 L HN -0.222 nan 8.230 nan 0.000 0.474 52 E N 0.884 121.060 120.200 -0.040 0.000 2.510 52 E HA -0.114 4.236 4.350 0.000 0.000 0.202 52 E C 1.826 178.403 176.600 -0.038 0.000 1.072 52 E CA 0.713 57.100 56.400 -0.021 0.000 0.883 52 E CB 0.278 29.984 29.700 0.010 0.000 0.818 52 E HN 0.329 nan 8.360 nan 0.000 0.548 53 L N 0.137 121.309 121.223 -0.084 0.000 2.500 53 L HA 0.016 4.356 4.340 0.000 0.000 0.219 53 L C 1.915 178.730 176.870 -0.092 0.000 1.057 53 L CA 0.777 55.558 54.840 -0.097 0.000 0.854 53 L CB 0.203 42.154 42.059 -0.179 0.000 1.078 53 L HN -0.024 nan 8.230 nan 0.000 0.480 54 V N -3.427 116.423 119.914 -0.107 0.000 3.643 54 V HA 0.319 4.439 4.120 0.000 0.000 0.280 54 V C -0.491 175.562 176.094 -0.069 0.000 1.351 54 V CA -0.507 61.740 62.300 -0.087 0.000 1.073 54 V CB -0.090 31.667 31.823 -0.109 0.000 0.863 54 V HN 0.411 nan 8.190 nan 0.000 0.436 55 D N 0.952 121.315 120.400 -0.063 0.000 8.877 55 D HA -0.094 4.546 4.640 0.000 0.000 0.270 55 D C -0.602 175.662 176.300 -0.059 0.000 2.474 55 D CA 1.228 55.199 54.000 -0.047 0.000 2.317 55 D CB -0.678 40.102 40.800 -0.033 0.000 0.943 55 D HN 0.722 nan 8.370 nan 0.000 0.652 56 M N -1.438 118.134 119.600 -0.046 0.000 3.814 56 M HA 0.642 5.122 4.480 0.000 0.000 0.394 56 M C 0.639 176.924 176.300 -0.024 0.000 1.782 56 M CA -0.205 55.066 55.300 -0.048 0.000 0.824 56 M CB 1.011 33.576 32.600 -0.059 0.000 2.614 56 M HN 0.376 nan 8.290 nan 0.000 0.463 57 V N -1.400 118.505 119.914 -0.016 0.000 0.595 57 V HA -0.304 3.816 4.120 0.000 0.000 0.063 57 V C 0.880 176.973 176.094 -0.002 0.000 2.679 57 V CA 2.252 64.551 62.300 -0.001 0.000 3.697 57 V CB -2.146 29.680 31.823 0.005 0.000 1.169 57 V HN 0.976 nan 8.190 nan 0.000 1.121 58 E N -1.527 118.667 120.200 -0.009 0.000 2.641 58 E HA 0.214 4.564 4.350 0.000 0.000 0.224 58 E C 1.423 178.017 176.600 -0.010 0.000 0.951 58 E CA 0.082 56.479 56.400 -0.005 0.000 1.102 58 E CB 0.651 30.349 29.700 -0.003 0.000 1.091 58 E HN 0.653 nan 8.360 nan 0.000 0.507 59 K N 0.704 121.090 120.400 -0.024 0.000 2.344 59 K HA 0.322 4.642 4.320 0.000 0.000 0.200 59 K C 1.096 177.666 176.600 -0.049 0.000 1.132 59 K CA 0.481 56.746 56.287 -0.036 0.000 0.935 59 K CB 1.241 33.704 32.500 -0.061 0.000 1.089 59 K HN 0.056 nan 8.250 nan 0.000 0.496 60 L N -1.106 120.083 121.223 -0.057 0.000 3.079 60 L HA 0.455 4.795 4.340 0.000 0.000 0.278 60 L C -2.244 174.612 176.870 -0.022 0.000 1.026 60 L CA -1.187 53.625 54.840 -0.047 0.000 0.963 60 L CB 1.638 43.628 42.059 -0.114 0.000 1.526 60 L HN -0.091 nan 8.230 nan 0.000 0.397 61 D N 0.619 121.026 120.400 0.012 0.000 2.614 61 D HA 0.770 5.410 4.640 0.000 0.000 0.264 61 D C -1.176 175.174 176.300 0.084 0.000 1.092 61 D CA -0.448 53.577 54.000 0.041 0.000 1.071 61 D CB 2.156 42.983 40.800 0.046 0.000 1.443 61 D HN 0.756 nan 8.370 nan 0.000 0.528 62 L N -2.749 118.548 121.223 0.124 0.000 2.630 62 L HA 0.513 4.853 4.340 0.000 0.000 0.258 62 L C -1.478 175.574 176.870 0.304 0.000 1.072 62 L CA -0.997 53.967 54.840 0.207 0.000 0.885 62 L CB 0.333 42.490 42.059 0.163 0.000 1.502 62 L HN 0.567 nan 8.230 nan 0.000 0.406 63 Y N 1.639 122.084 120.300 0.243 0.000 2.345 63 Y HA 0.703 5.253 4.550 0.000 0.000 0.331 63 Y C -0.768 175.281 175.900 0.250 0.000 0.959 63 Y CA -1.538 56.716 58.100 0.257 0.000 1.204 63 Y CB 1.066 39.724 38.460 0.331 0.000 1.135 63 Y HN 0.459 nan 8.280 nan 0.000 0.477 64 I N 4.937 125.489 120.570 -0.029 0.000 2.385 64 I HA 0.492 4.662 4.170 0.000 0.000 0.294 64 I C -0.153 175.747 176.117 -0.362 0.000 0.988 64 I CA -0.054 61.154 61.300 -0.154 0.000 1.265 64 I CB 1.826 39.799 38.000 -0.044 0.000 1.388 64 I HN 0.546 nan 8.210 nan 0.000 0.480 65 T N 5.213 119.601 114.554 -0.276 0.000 3.176 65 T HA 0.421 4.771 4.350 0.000 0.000 0.337 65 T C -0.999 173.625 174.700 -0.128 0.000 0.957 65 T CA -0.390 61.557 62.100 -0.256 0.000 1.092 65 T CB 1.057 69.766 68.868 -0.265 0.000 1.018 65 T HN 0.399 nan 8.240 nan 0.000 0.473 66 V N 3.523 123.372 119.914 -0.108 0.000 2.769 66 V HA 0.939 5.059 4.120 0.000 0.000 0.312 66 V C -1.756 174.332 176.094 -0.011 0.000 1.061 66 V CA -0.653 61.633 62.300 -0.024 0.000 0.931 66 V CB 2.035 33.887 31.823 0.049 0.000 1.010 66 V HN 0.749 nan 8.190 nan 0.000 0.433 67 K N 3.223 123.639 120.400 0.026 0.000 2.536 67 K HA 0.906 5.226 4.320 0.000 0.000 0.269 67 K C -0.289 176.346 176.600 0.057 0.000 0.965 67 K CA 0.075 56.385 56.287 0.038 0.000 0.860 67 K CB 1.632 34.142 32.500 0.016 0.000 1.423 67 K HN 1.663 nan 8.250 nan 0.000 0.438 68 G N 0.011 108.848 108.800 0.063 0.000 2.728 68 G HA2 0.313 4.273 3.960 0.000 0.000 0.686 68 G HA3 0.313 4.273 3.960 0.000 0.000 0.686 68 G C 0.391 175.334 174.900 0.072 0.000 1.337 68 G CA 0.019 45.154 45.100 0.058 0.000 0.861 68 G HN 1.459 nan 8.290 nan 0.000 0.597 69 G N 0.034 108.870 108.800 0.060 0.000 2.578 69 G HA2 0.562 4.522 3.960 0.000 0.000 0.232 69 G HA3 0.562 4.522 3.960 0.000 0.000 0.232 69 G C 1.232 176.171 174.900 0.064 0.000 1.176 69 G CA 1.142 46.276 45.100 0.057 0.000 0.968 69 G HN 3.021 nan 8.290 nan 0.000 0.583 70 G N -2.282 106.563 108.800 0.074 0.000 2.634 70 G HA2 0.658 4.618 3.960 0.000 0.000 0.309 70 G HA3 0.658 4.618 3.960 0.000 0.000 0.309 70 G C 0.687 175.639 174.900 0.087 0.000 1.299 70 G CA 0.422 45.563 45.100 0.069 0.000 0.798 70 G HN 1.042 nan 8.290 nan 0.000 0.490 71 I N 1.274 121.871 120.570 0.044 0.000 2.044 71 I HA -0.205 3.965 4.170 0.000 0.000 0.234 71 I C 3.282 179.303 176.117 -0.159 0.000 1.031 71 I CA 2.904 64.210 61.300 0.010 0.000 1.305 71 I CB -0.740 37.227 38.000 -0.056 0.000 1.026 71 I HN 0.601 nan 8.210 nan 0.000 0.392 72 S N 0.511 116.117 115.700 -0.157 0.000 2.365 72 S HA -0.192 4.278 4.470 0.000 0.000 0.225 72 S C 2.264 176.797 174.600 -0.113 0.000 1.039 72 S CA 1.282 59.375 58.200 -0.177 0.000 1.033 72 S CB -1.820 61.310 63.200 -0.117 0.000 0.887 72 S HN 0.522 nan 8.310 nan 0.000 0.447 73 G N 1.270 110.047 108.800 -0.038 0.000 2.545 73 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 73 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 73 G C 1.467 176.402 174.900 0.059 0.000 1.218 73 G CA 1.181 46.286 45.100 0.009 0.000 0.787 73 G HN 0.525 nan 8.290 nan 0.000 0.571 74 Q N 0.376 120.266 119.800 0.149 0.000 2.029 74 Q HA -0.112 4.228 4.340 0.000 0.000 0.209 74 Q C 2.947 179.119 176.000 0.287 0.000 0.999 74 Q CA 2.414 58.408 55.803 0.317 0.000 0.857 74 Q CB -0.718 28.417 28.738 0.662 0.000 0.926 74 Q HN 0.458 nan 8.270 nan 0.000 0.415 75 A N -0.167 122.687 122.820 0.057 0.000 1.859 75 A HA -0.213 4.107 4.320 0.000 0.000 0.217 75 A C 2.295 179.871 177.584 -0.015 0.000 1.198 75 A CA 2.140 54.082 52.037 -0.159 0.000 0.629 75 A CB -1.650 16.937 19.000 -0.688 0.000 0.830 75 A HN 0.556 nan 8.150 nan 0.000 0.446 76 G N -0.806 107.963 108.800 -0.051 0.000 2.446 76 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 76 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 76 G C 1.807 176.735 174.900 0.046 0.000 1.168 76 G CA 1.892 46.980 45.100 -0.021 0.000 0.771 76 G HN 0.941 nan 8.290 nan 0.000 0.551 77 A N 1.079 123.940 122.820 0.069 0.000 1.873 77 A HA -0.121 4.199 4.320 0.000 0.000 0.218 77 A C 2.425 180.083 177.584 0.123 0.000 1.193 77 A CA 1.758 53.860 52.037 0.108 0.000 0.629 77 A CB -0.533 18.528 19.000 0.102 0.000 0.826 77 A HN 0.417 nan 8.150 nan 0.000 0.447 78 I N -1.087 119.556 120.570 0.122 0.000 2.118 78 I HA -0.327 3.843 4.170 0.000 0.000 0.241 78 I C 2.706 178.881 176.117 0.097 0.000 1.070 78 I CA 1.992 63.354 61.300 0.102 0.000 1.327 78 I CB -0.459 37.636 38.000 0.158 0.000 1.034 78 I HN 0.364 nan 8.210 nan 0.000 0.405 79 R N -0.050 120.525 120.500 0.124 0.000 2.117 79 R HA -0.283 4.057 4.340 0.000 0.000 0.243 79 R C 2.514 178.935 176.300 0.202 0.000 1.143 79 R CA 2.044 58.238 56.100 0.157 0.000 0.968 79 R CB -0.402 29.996 30.300 0.163 0.000 0.863 79 R HN 0.426 nan 8.270 nan 0.000 0.444 80 H N -0.687 118.415 119.070 0.054 0.000 2.293 80 H HA -0.018 4.538 4.556 0.000 0.000 0.300 80 H C 1.849 177.170 175.328 -0.013 0.000 1.082 80 H CA 2.077 58.147 56.048 0.035 0.000 1.308 80 H CB -0.771 28.996 29.762 0.008 0.000 1.375 80 H HN 0.327 nan 8.280 nan 0.000 0.495 81 G N 0.760 109.504 108.800 -0.094 0.000 2.446 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 81 G C 1.980 176.764 174.900 -0.193 0.000 1.168 81 G CA 1.081 46.028 45.100 -0.256 0.000 0.771 81 G HN 0.459 nan 8.290 nan 0.000 0.551 82 I N 0.429 120.949 120.570 -0.084 0.000 2.068 82 I HA -0.270 3.900 4.170 0.000 0.000 0.238 82 I C 2.993 179.065 176.117 -0.074 0.000 1.046 82 I CA 1.968 63.233 61.300 -0.058 0.000 1.306 82 I CB -0.676 37.323 38.000 -0.002 0.000 1.023 82 I HN 0.263 nan 8.210 nan 0.000 0.399 83 T N 0.524 115.056 114.554 -0.037 0.000 2.803 83 T HA -0.172 4.178 4.350 0.000 0.000 0.269 83 T C 2.070 176.727 174.700 -0.071 0.000 1.052 83 T CA 1.321 63.389 62.100 -0.054 0.000 1.136 83 T CB -0.110 68.772 68.868 0.023 0.000 0.864 83 T HN 0.193 nan 8.240 nan 0.000 0.467 84 R N 0.552 120.982 120.500 -0.116 0.000 2.073 84 R HA 0.040 4.380 4.340 0.000 0.000 0.234 84 R C 2.762 178.981 176.300 -0.135 0.000 1.134 84 R CA 1.423 57.424 56.100 -0.165 0.000 0.952 84 R CB -1.003 29.106 30.300 -0.319 0.000 0.850 84 R HN 0.511 nan 8.270 nan 0.000 0.433 85 A N 1.113 123.842 122.820 -0.150 0.000 1.933 85 A HA -0.125 4.195 4.320 0.000 0.000 0.218 85 A C 2.070 179.618 177.584 -0.060 0.000 1.175 85 A CA 0.982 52.970 52.037 -0.082 0.000 0.628 85 A CB -0.390 18.569 19.000 -0.069 0.000 0.814 85 A HN 0.111 nan 8.150 nan 0.000 0.444 86 L N -0.421 120.745 121.223 -0.094 0.000 2.263 86 L HA -0.214 4.126 4.340 0.000 0.000 0.216 86 L C 2.531 179.364 176.870 -0.063 0.000 1.111 86 L CA 1.843 56.618 54.840 -0.108 0.000 0.773 86 L CB -0.781 41.213 42.059 -0.108 0.000 0.906 86 L HN 0.603 nan 8.230 nan 0.000 0.439 87 M N -0.481 119.090 119.600 -0.047 0.000 2.200 87 M HA -0.167 4.313 4.480 0.000 0.000 0.265 87 M C 1.831 178.128 176.300 -0.006 0.000 1.066 87 M CA 1.657 56.943 55.300 -0.023 0.000 1.127 87 M CB -0.486 32.104 32.600 -0.017 0.000 1.379 87 M HN 0.369 nan 8.290 nan 0.000 0.420 88 E N -1.030 119.185 120.200 0.024 0.000 2.204 88 E HA -0.220 4.130 4.350 0.000 0.000 0.194 88 E C 1.683 178.290 176.600 0.011 0.000 0.989 88 E CA 1.409 57.895 56.400 0.143 0.000 0.824 88 E CB -0.415 29.535 29.700 0.417 0.000 0.756 88 E HN 0.697 nan 8.360 nan 0.000 0.477 89 Y N 0.763 120.763 120.300 -0.499 0.000 2.389 89 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 89 Y C 0.006 175.754 175.900 -0.254 0.000 1.117 89 Y CA 0.692 58.391 58.100 -0.670 0.000 1.195 89 Y CB 1.013 38.923 38.460 -0.916 0.000 1.076 89 Y HN -0.201 nan 8.280 nan 0.000 0.548 90 D N -0.176 120.185 120.400 -0.065 0.000 2.452 90 D HA 0.112 4.752 4.640 0.000 0.000 0.226 90 D C -0.184 176.099 176.300 -0.029 0.000 1.366 90 D CA -0.129 53.832 54.000 -0.065 0.000 0.986 90 D CB 0.926 41.743 40.800 0.028 0.000 1.420 90 D HN 0.096 nan 8.370 nan 0.000 0.583 91 E N 1.024 121.204 120.200 -0.034 0.000 2.482 91 E HA 0.030 4.380 4.350 0.000 0.000 0.196 91 E C 0.689 177.280 176.600 -0.015 0.000 1.047 91 E CA 0.325 56.715 56.400 -0.018 0.000 0.869 91 E CB 0.452 30.145 29.700 -0.012 0.000 0.836 91 E HN 0.282 nan 8.360 nan 0.000 0.520 92 S N 0.408 116.097 115.700 -0.019 0.000 2.548 92 S HA -0.024 4.446 4.470 0.000 0.000 0.215 92 S C 1.632 176.225 174.600 -0.012 0.000 0.976 92 S CA -0.000 58.191 58.200 -0.014 0.000 0.908 92 S CB 0.148 63.338 63.200 -0.017 0.000 0.781 92 S HN 0.170 nan 8.310 nan 0.000 0.519 93 L N -0.450 120.765 121.223 -0.014 0.000 2.477 93 L HA 0.396 4.736 4.340 0.000 0.000 0.220 93 L C 1.782 178.635 176.870 -0.029 0.000 1.106 93 L CA 0.794 55.622 54.840 -0.020 0.000 0.851 93 L CB -0.700 41.347 42.059 -0.020 0.000 0.994 93 L HN -0.066 nan 8.230 nan 0.000 0.462 94 R N 0.439 120.926 120.500 -0.020 0.000 2.200 94 R HA -0.123 4.217 4.340 0.000 0.000 0.234 94 R C 2.356 178.657 176.300 0.002 0.000 1.127 94 R CA 1.180 57.273 56.100 -0.012 0.000 0.989 94 R CB -0.639 29.662 30.300 0.000 0.000 0.869 94 R HN 0.622 nan 8.270 nan 0.000 0.459 95 S N 0.933 116.633 115.700 0.001 0.000 2.374 95 S HA -0.170 4.300 4.470 0.000 0.000 0.227 95 S C 1.611 176.220 174.600 0.014 0.000 1.037 95 S CA 1.377 59.583 58.200 0.009 0.000 1.024 95 S CB 0.079 63.282 63.200 0.004 0.000 0.861 95 S HN 0.261 nan 8.310 nan 0.000 0.456 96 E N 0.842 121.042 120.200 -0.000 0.000 2.230 96 E HA 0.107 4.457 4.350 0.000 0.000 0.192 96 E C 2.145 178.752 176.600 0.011 0.000 0.987 96 E CA 0.394 56.795 56.400 0.003 0.000 0.841 96 E CB -0.360 29.328 29.700 -0.020 0.000 0.783 96 E HN 0.565 nan 8.360 nan 0.000 0.481 97 L N 0.376 121.585 121.223 -0.024 0.000 2.017 97 L HA -0.101 4.239 4.340 0.000 0.000 0.208 97 L C 2.796 179.791 176.870 0.207 0.000 1.073 97 L CA 1.449 56.267 54.840 -0.038 0.000 0.745 97 L CB -0.631 41.377 42.059 -0.085 0.000 0.894 97 L HN 0.061 nan 8.230 nan 0.000 0.432 98 R N 1.305 121.885 120.500 0.134 0.000 2.073 98 R HA -0.210 4.130 4.340 0.000 0.000 0.234 98 R C 2.451 178.824 176.300 0.122 0.000 1.134 98 R CA 1.813 57.992 56.100 0.133 0.000 0.952 98 R CB -0.252 30.095 30.300 0.077 0.000 0.850 98 R HN 0.232 nan 8.270 nan 0.000 0.433 99 K N 0.142 120.599 120.400 0.095 0.000 2.113 99 K HA -0.143 4.177 4.320 0.000 0.000 0.208 99 K C 1.227 177.888 176.600 0.101 0.000 1.047 99 K CA 1.763 58.095 56.287 0.075 0.000 0.928 99 K CB -0.193 32.340 32.500 0.055 0.000 0.716 99 K HN 0.320 nan 8.250 nan 0.000 0.446 100 A N 0.669 123.603 122.820 0.190 0.000 2.370 100 A HA 0.292 4.612 4.320 0.000 0.000 0.238 100 A C 0.476 178.163 177.584 0.172 0.000 1.289 100 A CA 0.424 52.612 52.037 0.252 0.000 0.885 100 A CB -0.357 18.894 19.000 0.418 0.000 0.961 100 A HN 0.507 nan 8.150 nan 0.000 0.499 101 G N -1.449 107.409 108.800 0.097 0.000 2.487 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.243 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.243 101 G C -0.094 174.593 174.900 -0.354 0.000 0.918 101 G CA 0.333 45.370 45.100 -0.105 0.000 1.260 101 G HN 0.482 nan 8.290 nan 0.000 0.408 102 F N 0.092 120.040 119.950 -0.002 0.000 1.769 102 F HA 0.097 4.624 4.527 0.000 0.000 0.246 102 F C 2.505 178.343 175.800 0.064 0.000 1.187 102 F CA 0.798 58.809 58.000 0.019 0.000 1.306 102 F CB -0.683 38.334 39.000 0.028 0.000 1.792 102 F HN 0.598 nan 8.300 nan 0.000 0.401 103 V N 0.207 120.291 119.914 0.284 0.000 2.370 103 V HA -0.180 3.940 4.120 0.000 0.000 0.252 103 V C 1.154 177.373 176.094 0.209 0.000 1.068 103 V CA 1.661 64.098 62.300 0.228 0.000 1.061 103 V CB -2.154 29.753 31.823 0.139 0.000 0.656 103 V HN 0.452 nan 8.190 nan 0.000 0.455 104 T N 0.352 114.950 114.554 0.074 0.000 2.932 104 T HA 0.218 4.568 4.350 0.000 0.000 0.312 104 T C 0.137 174.721 174.700 -0.192 0.000 1.071 104 T CA -0.515 61.575 62.100 -0.017 0.000 1.128 104 T CB 0.814 69.656 68.868 -0.044 0.000 0.984 104 T HN 0.612 nan 8.240 nan 0.000 0.549 105 R N 2.125 122.513 120.500 -0.187 0.000 2.265 105 R HA 0.186 4.526 4.340 0.000 0.000 0.328 105 R C -0.907 175.280 176.300 -0.189 0.000 0.969 105 R CA -0.661 55.236 56.100 -0.339 0.000 0.832 105 R CB 0.779 31.022 30.300 -0.095 0.000 1.139 105 R HN 0.777 nan 8.270 nan 0.000 0.457 106 D N 3.523 123.797 120.400 -0.209 0.000 2.376 106 D HA 0.016 4.656 4.640 0.000 0.000 0.278 106 D C 0.975 177.225 176.300 -0.082 0.000 1.384 106 D CA 0.328 54.251 54.000 -0.128 0.000 1.033 106 D CB 0.815 41.540 40.800 -0.126 0.000 1.102 106 D HN 0.578 nan 8.370 nan 0.000 0.530 107 A N 5.224 128.009 122.820 -0.060 0.000 2.125 107 A HA -0.126 4.194 4.320 0.000 0.000 0.219 107 A C 1.346 178.911 177.584 -0.031 0.000 1.156 107 A CA 0.468 52.484 52.037 -0.035 0.000 0.671 107 A CB -0.110 18.875 19.000 -0.026 0.000 0.794 107 A HN 0.522 nan 8.150 nan 0.000 0.459 108 R N 0.352 120.829 120.500 -0.039 0.000 2.538 108 R HA 0.056 4.396 4.340 0.000 0.000 0.273 108 R C -0.067 176.218 176.300 -0.026 0.000 0.967 108 R CA 0.753 56.833 56.100 -0.033 0.000 1.101 108 R CB 0.096 30.371 30.300 -0.041 0.000 0.908 108 R HN 0.454 nan 8.270 nan 0.000 0.411 109 Q N 1.255 121.044 119.800 -0.019 0.000 2.534 109 Q HA 0.210 4.550 4.340 0.000 0.000 0.290 109 Q C -1.125 174.869 176.000 -0.011 0.000 0.991 109 Q CA -0.759 55.037 55.803 -0.013 0.000 0.783 109 Q CB 2.279 31.013 28.738 -0.008 0.000 1.470 109 Q HN 0.350 nan 8.270 nan 0.000 0.406 110 V N 1.985 121.894 119.914 -0.007 0.000 2.788 110 V HA -0.094 4.026 4.120 0.000 0.000 0.307 110 V C 0.418 176.509 176.094 -0.005 0.000 1.069 110 V CA 0.550 62.847 62.300 -0.006 0.000 1.173 110 V CB 0.598 32.420 31.823 -0.003 0.000 0.925 110 V HN 0.648 nan 8.190 nan 0.000 0.492 111 E N 4.449 124.645 120.200 -0.005 0.000 2.167 111 E HA 0.333 4.683 4.350 0.000 0.000 0.284 111 E C 0.253 176.851 176.600 -0.003 0.000 1.016 111 E CA -0.630 55.767 56.400 -0.005 0.000 0.817 111 E CB 0.587 30.284 29.700 -0.006 0.000 1.080 111 E HN 0.627 nan 8.360 nan 0.000 0.397 112 R N 3.383 123.882 120.500 -0.002 0.000 2.570 112 R HA 0.079 4.419 4.340 0.000 0.000 0.277 112 R C -0.059 176.241 176.300 -0.001 0.000 1.039 112 R CA -0.359 55.741 56.100 -0.001 0.000 1.065 112 R CB 0.512 30.811 30.300 -0.000 0.000 0.964 112 R HN 0.268 nan 8.270 nan 0.000 0.428 113 K N 3.371 123.771 120.400 -0.000 0.000 2.349 113 K HA 0.051 4.371 4.320 0.000 0.000 0.289 113 K C -0.797 175.803 176.600 -0.000 0.000 1.064 113 K CA -0.308 55.979 56.287 0.000 0.000 0.947 113 K CB 0.559 33.059 32.500 0.001 0.000 1.007 113 K HN 0.474 nan 8.250 nan 0.000 0.478 114 K N 1.963 122.363 120.400 -0.001 0.000 2.202 114 K HA 0.106 4.426 4.320 0.000 0.000 0.264 114 K C -0.180 176.419 176.600 -0.001 0.000 1.010 114 K CA -0.529 55.757 56.287 -0.002 0.000 0.940 114 K CB 1.362 33.860 32.500 -0.003 0.000 0.983 114 K HN 0.367 nan 8.250 nan 0.000 0.475 115 V N 2.023 121.936 119.914 -0.002 0.000 2.999 115 V HA 0.283 4.403 4.120 0.000 0.000 0.307 115 V C 1.221 177.313 176.094 -0.003 0.000 1.084 115 V CA 1.985 64.284 62.300 -0.002 0.000 1.155 115 V CB 0.324 32.146 31.823 -0.002 0.000 0.975 115 V HN 0.967 nan 8.190 nan 0.000 0.490 116 G N 4.190 112.989 108.800 -0.002 0.000 2.729 116 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 116 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 116 G C 0.244 175.145 174.900 0.001 0.000 1.252 116 G CA 0.224 45.322 45.100 -0.002 0.000 0.751 116 G HN 0.846 nan 8.290 nan 0.000 0.527 117 L N -0.121 121.102 121.223 0.001 0.000 2.506 117 L HA 0.514 4.854 4.340 0.000 0.000 0.199 117 L C 2.067 178.940 176.870 0.006 0.000 1.178 117 L CA 0.207 55.050 54.840 0.004 0.000 0.868 117 L CB 0.136 42.197 42.059 0.002 0.000 1.451 117 L HN 0.349 nan 8.230 nan 0.000 0.526 118 R N -0.330 120.175 120.500 0.007 0.000 2.469 118 R HA 0.155 4.495 4.340 0.000 0.000 0.250 118 R C 0.301 176.605 176.300 0.005 0.000 0.909 118 R CA 0.241 56.346 56.100 0.007 0.000 1.050 118 R CB 0.706 31.012 30.300 0.010 0.000 1.256 118 R HN 0.526 nan 8.270 nan 0.000 0.550 119 K N -0.189 120.213 120.400 0.004 0.000 3.513 119 K HA 0.142 4.462 4.320 0.000 0.000 0.164 119 K C -0.445 176.156 176.600 0.001 0.000 1.041 119 K CA 0.641 56.930 56.287 0.002 0.000 0.761 119 K CB 0.571 33.073 32.500 0.002 0.000 0.811 119 K HN 0.125 nan 8.250 nan 0.000 0.510 120 A N 0.565 123.385 122.820 0.001 0.000 4.115 120 A HA -0.284 4.036 4.320 0.000 0.000 0.268 120 A C 1.192 178.775 177.584 -0.001 0.000 0.917 120 A CA 2.042 54.078 52.037 -0.001 0.000 1.090 120 A CB -0.726 18.273 19.000 -0.002 0.000 1.067 120 A HN 0.596 nan 8.150 nan 0.000 0.828 121 R N -2.451 118.049 120.500 0.000 0.000 2.880 121 R HA 0.118 4.458 4.340 0.000 0.000 0.156 121 R C 0.792 177.095 176.300 0.004 0.000 0.884 121 R CA 0.391 56.492 56.100 0.001 0.000 1.623 121 R CB -0.085 30.214 30.300 -0.000 0.000 1.687 121 R HN 0.581 nan 8.270 nan 0.000 0.538 122 R N 3.493 123.997 120.500 0.006 0.000 2.399 122 R HA 0.094 4.434 4.340 0.000 0.000 0.324 122 R C -0.557 175.752 176.300 0.014 0.000 1.030 122 R CA 0.215 56.322 56.100 0.010 0.000 0.984 122 R CB 0.314 30.619 30.300 0.009 0.000 0.961 122 R HN -0.027 nan 8.270 nan 0.000 0.433 123 R N 5.998 126.509 120.500 0.020 0.000 2.294 123 R HA 0.339 4.679 4.340 0.000 0.000 0.319 123 R C -2.151 174.174 176.300 0.041 0.000 0.984 123 R CA -2.114 54.001 56.100 0.024 0.000 0.861 123 R CB 0.905 31.217 30.300 0.020 0.000 1.104 123 R HN 0.560 nan 8.270 nan 0.000 0.451 124 P HA -0.103 nan 4.420 nan 0.000 0.262 124 P C -0.497 176.858 177.300 0.092 0.000 1.199 124 P CA 0.066 63.197 63.100 0.052 0.000 0.763 124 P CB 0.595 32.321 31.700 0.043 0.000 0.790 125 Q N 2.851 122.703 119.800 0.087 0.000 2.369 125 Q HA -0.027 4.313 4.340 0.000 0.000 0.295 125 Q C -0.068 176.029 176.000 0.163 0.000 1.075 125 Q CA 0.170 56.046 55.803 0.121 0.000 0.941 125 Q CB 0.056 28.814 28.738 0.033 0.000 1.260 125 Q HN 0.602 nan 8.270 nan 0.000 0.417 126 F N 0.815 120.764 119.950 -0.002 0.000 2.717 126 F HA 0.178 4.705 4.527 0.000 0.000 0.297 126 F C 1.291 177.090 175.800 -0.002 0.000 1.113 126 F CA 0.118 58.116 58.000 -0.002 0.000 1.319 126 F CB 0.081 39.080 39.000 -0.002 0.000 1.097 126 F HN 0.925 nan 8.300 nan 0.000 0.595 127 S N 0.837 116.031 115.700 -0.843 0.000 4.158 127 S HA -0.481 3.989 4.470 0.000 0.000 0.537 127 S C 0.603 174.688 174.600 -0.858 0.000 1.791 127 S CA 1.419 59.184 58.200 -0.724 0.000 4.169 127 S CB -1.856 61.159 63.200 -0.307 0.000 0.780 127 S HN 0.650 nan 8.310 nan 0.000 0.454 128 K N 3.985 124.117 120.400 -0.447 0.000 2.472 128 K HA 0.309 4.629 4.320 0.000 0.000 0.280 128 K C 0.447 176.983 176.600 -0.106 0.000 1.028 128 K CA 0.082 56.236 56.287 -0.222 0.000 1.045 128 K CB 0.447 32.902 32.500 -0.075 0.000 0.902 128 K HN 0.475 nan 8.250 nan 0.000 0.478 129 R N 0.000 120.510 120.500 0.017 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.264 56.100 0.274 0.000 0.921 129 R CB 0.000 30.486 30.300 0.310 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535