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 2hfo_1_F DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.343 176.300 0.072 0.000 1.140 4 M CA 0.000 55.324 55.300 0.040 0.000 0.988 4 M CB 0.000 32.622 32.600 0.037 0.000 1.302 5 S N 1.805 117.572 115.700 0.112 0.000 2.562 5 S HA 0.566 5.036 4.470 -0.000 0.000 0.281 5 S C -0.542 174.203 174.600 0.241 0.000 1.333 5 S CA -0.469 57.836 58.200 0.175 0.000 1.052 5 S CB 0.249 63.605 63.200 0.260 0.000 0.884 5 S HN 0.327 nan 8.310 nan 0.000 0.506 6 L N 5.640 126.960 121.223 0.163 0.000 2.360 6 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 6 L C -1.201 175.769 176.870 0.167 0.000 1.121 6 L CA 0.506 55.435 54.840 0.148 0.000 0.845 6 L CB -0.064 42.037 42.059 0.070 0.000 1.143 6 L HN 0.647 nan 8.230 nan 0.000 0.452 7 Y N 4.214 124.531 120.300 0.030 0.000 2.576 7 Y HA 0.636 5.186 4.550 -0.000 0.000 0.346 7 Y C -0.328 175.594 175.900 0.037 0.000 1.018 7 Y CA -0.815 57.302 58.100 0.028 0.000 1.050 7 Y CB 1.655 40.129 38.460 0.025 0.000 1.280 7 Y HN 0.557 nan 8.280 nan 0.000 0.474 8 R N 2.942 123.522 120.500 0.134 0.000 2.621 8 R HA 0.705 5.045 4.340 -0.000 0.000 0.292 8 R C -2.253 174.119 176.300 0.121 0.000 0.969 8 R CA -0.737 55.431 56.100 0.115 0.000 0.887 8 R CB 1.439 31.782 30.300 0.072 0.000 1.180 8 R HN 0.802 nan 8.270 nan 0.000 0.450 9 L N 6.028 127.308 121.223 0.095 0.000 2.356 9 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 9 L C -1.313 175.588 176.870 0.051 0.000 0.996 9 L CA -0.723 54.144 54.840 0.046 0.000 0.822 9 L CB 1.622 43.668 42.059 -0.021 0.000 1.256 9 L HN 0.652 nan 8.230 nan 0.000 0.413 10 I N 5.152 125.742 120.570 0.033 0.000 2.433 10 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 10 I C -1.151 175.008 176.117 0.070 0.000 1.001 10 I CA -0.689 60.623 61.300 0.021 0.000 1.119 10 I CB 1.643 39.642 38.000 -0.002 0.000 1.289 10 I HN 0.537 nan 8.210 nan 0.000 0.438 11 Y N 3.858 124.143 120.300 -0.025 0.000 2.597 11 Y HA 0.797 5.347 4.550 -0.000 0.000 0.340 11 Y C -0.774 175.166 175.900 0.068 0.000 1.097 11 Y CA -1.057 57.046 58.100 0.004 0.000 1.037 11 Y CB 1.427 39.893 38.460 0.010 0.000 1.305 11 Y HN 0.543 nan 8.280 nan 0.000 0.463 12 S N 1.256 117.027 115.700 0.118 0.000 2.634 12 S HA 0.951 5.421 4.470 -0.000 0.000 0.296 12 S C -0.846 173.910 174.600 0.260 0.000 1.104 12 S CA -0.028 58.217 58.200 0.075 0.000 0.920 12 S CB 1.602 64.821 63.200 0.031 0.000 1.111 12 S HN 1.653 nan 8.310 nan 0.000 0.493 13 S N 0.478 116.331 115.700 0.254 0.000 2.625 13 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 13 S C -1.949 172.748 174.600 0.162 0.000 1.161 13 S CA -0.969 57.366 58.200 0.225 0.000 0.820 13 S CB 1.407 64.820 63.200 0.354 0.000 1.137 13 S HN 0.648 nan 8.310 nan 0.000 0.470 14 Q N 1.323 121.102 119.800 -0.034 0.000 2.398 14 Q HA 0.459 4.799 4.340 -0.000 0.000 0.251 14 Q C 0.422 176.441 176.000 0.033 0.000 0.999 14 Q CA -0.134 55.593 55.803 -0.126 0.000 0.874 14 Q CB 0.911 29.383 28.738 -0.443 0.000 1.215 14 Q HN 0.941 nan 8.270 nan 0.000 0.470 15 G N 2.628 111.554 108.800 0.210 0.000 2.491 15 G HA2 0.324 4.284 3.960 -0.000 0.000 0.242 15 G HA3 0.324 4.284 3.960 -0.000 0.000 0.242 15 G C 0.519 175.559 174.900 0.234 0.000 1.266 15 G CA -0.598 44.704 45.100 0.335 0.000 0.844 15 G HN 0.735 nan 8.290 nan 0.000 0.571 16 I N 1.003 121.729 120.570 0.260 0.000 2.872 16 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 16 I C -0.946 175.254 176.117 0.140 0.000 1.216 16 I CA -1.438 59.985 61.300 0.205 0.000 1.424 16 I CB 0.528 38.629 38.000 0.167 0.000 1.351 16 I HN 0.298 nan 8.210 nan 0.000 0.592 17 P HA -0.243 nan 4.420 nan 0.000 0.218 17 P C 0.171 177.515 177.300 0.073 0.000 1.165 17 P CA 1.969 65.118 63.100 0.082 0.000 0.922 17 P CB -0.296 31.440 31.700 0.060 0.000 0.794 18 N N -0.422 118.312 118.700 0.057 0.000 3.025 18 N HA 0.269 5.009 4.740 -0.000 0.000 0.315 18 N C -0.278 175.245 175.510 0.022 0.000 1.511 18 N CA -0.351 52.723 53.050 0.040 0.000 1.097 18 N CB -0.175 38.328 38.487 0.027 0.000 1.395 18 N HN 0.079 nan 8.380 nan 0.000 0.511 19 L N 0.862 122.093 121.223 0.012 0.000 2.397 19 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 19 L C 0.477 177.291 176.870 -0.092 0.000 1.148 19 L CA -0.073 54.716 54.840 -0.085 0.000 0.825 19 L CB 0.577 42.475 42.059 -0.268 0.000 1.117 19 L HN 0.249 nan 8.230 nan 0.000 0.456 20 Q N 2.741 122.482 119.800 -0.098 0.000 2.399 20 Q HA 0.336 4.676 4.340 -0.000 0.000 0.276 20 Q C -1.738 174.213 176.000 -0.082 0.000 1.098 20 Q CA -1.947 53.820 55.803 -0.060 0.000 0.827 20 Q CB 1.544 30.262 28.738 -0.033 0.000 1.386 20 Q HN 0.223 nan 8.270 nan 0.000 0.443 21 P HA -0.303 nan 4.420 nan 0.000 0.222 21 P C 1.176 178.449 177.300 -0.045 0.000 1.159 21 P CA 1.873 64.951 63.100 -0.037 0.000 0.920 21 P CB 0.397 32.089 31.700 -0.013 0.000 0.793 22 Q N -0.268 119.510 119.800 -0.038 0.000 2.124 22 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 22 Q C 1.844 177.816 176.000 -0.047 0.000 0.977 22 Q CA 1.798 57.579 55.803 -0.036 0.000 0.850 22 Q CB -1.017 27.705 28.738 -0.027 0.000 0.901 22 Q HN 0.237 nan 8.270 nan 0.000 0.429 23 D N -0.292 120.073 120.400 -0.058 0.000 2.123 23 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 23 D C 1.794 178.052 176.300 -0.071 0.000 0.992 23 D CA 1.190 55.152 54.000 -0.064 0.000 0.833 23 D CB -0.052 40.704 40.800 -0.073 0.000 0.954 23 D HN 0.319 nan 8.370 nan 0.000 0.455 24 L N 0.507 121.679 121.223 -0.085 0.000 2.217 24 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 24 L C 2.465 179.301 176.870 -0.056 0.000 1.107 24 L CA 0.727 55.529 54.840 -0.063 0.000 0.783 24 L CB -0.079 41.936 42.059 -0.072 0.000 0.919 24 L HN -0.130 nan 8.230 nan 0.000 0.442 25 K N 0.603 120.971 120.400 -0.052 0.000 2.057 25 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 25 K C 1.616 178.187 176.600 -0.049 0.000 1.050 25 K CA 1.951 58.209 56.287 -0.047 0.000 0.935 25 K CB -0.177 32.301 32.500 -0.037 0.000 0.715 25 K HN 0.470 nan 8.250 nan 0.000 0.439 26 D N -0.002 120.369 120.400 -0.049 0.000 2.183 26 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 26 D C 2.044 178.306 176.300 -0.063 0.000 0.969 26 D CA 0.610 54.581 54.000 -0.049 0.000 0.842 26 D CB -0.523 40.251 40.800 -0.043 0.000 0.957 26 D HN 0.200 nan 8.370 nan 0.000 0.484 27 I N 0.342 120.864 120.570 -0.081 0.000 2.118 27 I HA -0.256 3.913 4.170 -0.000 0.000 0.241 27 I C 2.597 178.659 176.117 -0.090 0.000 1.070 27 I CA 0.919 62.152 61.300 -0.111 0.000 1.327 27 I CB -0.239 37.665 38.000 -0.159 0.000 1.034 27 I HN 0.080 nan 8.210 nan 0.000 0.405 28 L N 0.798 121.975 121.223 -0.077 0.000 1.990 28 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 28 L C 3.093 179.930 176.870 -0.055 0.000 1.072 28 L CA 2.458 57.255 54.840 -0.070 0.000 0.755 28 L CB -0.826 41.189 42.059 -0.073 0.000 0.889 28 L HN 0.392 nan 8.230 nan 0.000 0.432 29 E N -0.893 119.278 120.200 -0.048 0.000 2.110 29 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 29 E C 2.074 178.654 176.600 -0.032 0.000 0.988 29 E CA 1.555 57.933 56.400 -0.036 0.000 0.804 29 E CB -0.814 28.867 29.700 -0.032 0.000 0.745 29 E HN 0.579 nan 8.360 nan 0.000 0.458 30 S N 0.812 116.488 115.700 -0.041 0.000 2.348 30 S HA -0.188 4.282 4.470 -0.000 0.000 0.221 30 S C 2.569 177.151 174.600 -0.032 0.000 1.033 30 S CA 1.921 60.098 58.200 -0.038 0.000 1.010 30 S CB -0.305 62.864 63.200 -0.052 0.000 0.891 30 S HN 0.830 nan 8.310 nan 0.000 0.442 31 S N 1.718 117.395 115.700 -0.038 0.000 2.368 31 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 31 S C 1.812 176.408 174.600 -0.008 0.000 1.030 31 S CA 1.027 59.212 58.200 -0.025 0.000 0.999 31 S CB -0.618 62.562 63.200 -0.035 0.000 0.844 31 S HN 0.519 nan 8.310 nan 0.000 0.459 32 Q N 1.047 120.839 119.800 -0.012 0.000 2.224 32 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 32 Q C 2.504 178.508 176.000 0.006 0.000 0.970 32 Q CA 1.380 57.183 55.803 0.001 0.000 0.865 32 Q CB -0.182 28.552 28.738 -0.007 0.000 0.922 32 Q HN 0.849 nan 8.270 nan 0.000 0.445 33 R N 0.048 120.547 120.500 -0.001 0.000 2.075 33 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 33 R C 1.476 177.779 176.300 0.005 0.000 1.114 33 R CA 1.307 57.407 56.100 0.002 0.000 0.972 33 R CB -0.106 30.191 30.300 -0.004 0.000 0.869 33 R HN 0.113 nan 8.270 nan 0.000 0.437 34 N N 0.924 119.625 118.700 0.002 0.000 2.207 34 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 34 N C 1.158 176.677 175.510 0.016 0.000 1.020 34 N CA 1.151 54.204 53.050 0.006 0.000 0.858 34 N CB -0.421 38.066 38.487 -0.000 0.000 0.991 34 N HN 0.278 nan 8.380 nan 0.000 0.427 35 N N 1.193 119.905 118.700 0.021 0.000 2.120 35 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 35 N C -0.999 174.535 175.510 0.039 0.000 1.024 35 N CA 0.970 54.041 53.050 0.034 0.000 0.852 35 N CB -1.447 37.065 38.487 0.041 0.000 1.003 35 N HN 0.234 nan 8.380 nan 0.000 0.424 36 P HA -0.120 nan 4.420 nan 0.000 0.214 36 P C 1.050 178.369 177.300 0.032 0.000 1.163 36 P CA 1.895 65.018 63.100 0.038 0.000 0.889 36 P CB -0.124 31.597 31.700 0.035 0.000 0.790 37 A N -0.693 122.143 122.820 0.025 0.000 2.019 37 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 37 A C 1.833 179.431 177.584 0.023 0.000 1.164 37 A CA 1.645 53.694 52.037 0.022 0.000 0.644 37 A CB -1.173 17.837 19.000 0.016 0.000 0.805 37 A HN 0.172 nan 8.150 nan 0.000 0.449 38 N N -0.645 118.071 118.700 0.027 0.000 2.336 38 N HA 0.133 4.873 4.740 -0.000 0.000 0.189 38 N C 1.087 176.620 175.510 0.038 0.000 1.113 38 N CA 0.853 53.921 53.050 0.030 0.000 0.858 38 N CB 0.192 38.697 38.487 0.031 0.000 0.970 38 N HN 0.560 nan 8.380 nan 0.000 0.471 39 G N 1.161 109.985 108.800 0.040 0.000 2.258 39 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.274 39 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.274 39 G C 0.044 174.980 174.900 0.059 0.000 1.021 39 G CA -0.016 45.112 45.100 0.047 0.000 0.798 39 G HN 0.228 nan 8.290 nan 0.000 0.507 40 I N 1.347 121.954 120.570 0.061 0.000 2.428 40 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 40 I C 1.085 177.254 176.117 0.086 0.000 1.019 40 I CA 0.360 61.704 61.300 0.073 0.000 1.351 40 I CB 0.838 38.878 38.000 0.067 0.000 1.412 40 I HN 0.342 nan 8.210 nan 0.000 0.513 41 T N 1.487 116.103 114.554 0.104 0.000 2.887 41 T HA 0.946 5.296 4.350 -0.000 0.000 0.292 41 T C -0.107 174.672 174.700 0.130 0.000 1.087 41 T CA -0.506 61.678 62.100 0.139 0.000 1.009 41 T CB 2.579 71.543 68.868 0.161 0.000 1.203 41 T HN 1.040 nan 8.240 nan 0.000 0.518 42 G N -0.384 108.512 108.800 0.160 0.000 2.339 42 G HA2 0.438 4.398 3.960 -0.000 0.000 0.275 42 G HA3 0.438 4.398 3.960 -0.000 0.000 0.275 42 G C -2.459 172.424 174.900 -0.028 0.000 1.323 42 G CA -0.313 44.770 45.100 -0.028 0.000 0.927 42 G HN 1.359 nan 8.290 nan 0.000 0.486 43 L N -0.712 120.362 121.223 -0.248 0.000 2.482 43 L HA 0.912 5.252 4.340 -0.000 0.000 0.263 43 L C -1.616 175.154 176.870 -0.166 0.000 0.957 43 L CA -0.788 53.949 54.840 -0.173 0.000 0.836 43 L CB 1.947 43.883 42.059 -0.204 0.000 1.324 43 L HN 1.072 nan 8.230 nan 0.000 0.406 44 L N 4.758 125.917 121.223 -0.107 0.000 2.341 44 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 44 L C -1.231 175.652 176.870 0.021 0.000 1.005 44 L CA 0.088 54.904 54.840 -0.041 0.000 0.818 44 L CB 1.589 43.636 42.059 -0.020 0.000 1.259 44 L HN 0.805 nan 8.230 nan 0.000 0.418 45 C N 4.131 123.488 119.300 0.096 0.000 2.417 45 C HA 0.507 4.967 4.460 -0.000 0.000 0.324 45 C C -0.981 174.138 174.990 0.216 0.000 1.240 45 C CA -0.639 58.465 59.018 0.143 0.000 1.632 45 C CB 0.855 28.700 27.740 0.175 0.000 2.241 45 C HN 0.709 nan 8.230 nan 0.000 0.499 46 Y N 2.281 122.592 120.300 0.018 0.000 2.328 46 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 46 Y C -0.015 175.809 175.900 -0.127 0.000 0.960 46 Y CA -0.148 57.861 58.100 -0.152 0.000 1.134 46 Y CB 1.358 39.689 38.460 -0.216 0.000 1.166 46 Y HN 0.591 nan 8.280 nan 0.000 0.464 47 S N 5.418 120.698 115.700 -0.700 0.000 2.718 47 S HA 0.522 4.992 4.470 -0.000 0.000 0.294 47 S C -0.697 173.403 174.600 -0.832 0.000 1.157 47 S CA -0.492 57.361 58.200 -0.577 0.000 1.121 47 S CB -0.274 62.748 63.200 -0.296 0.000 1.015 47 S HN 0.976 nan 8.310 nan 0.000 0.479 48 K N 4.631 124.473 120.400 -0.930 0.000 2.434 48 K HA 0.059 4.379 4.320 -0.000 0.000 0.266 48 K C -1.963 174.401 176.600 -0.394 0.000 1.096 48 K CA 0.279 56.165 56.287 -0.669 0.000 1.182 48 K CB -1.119 31.227 32.500 -0.256 0.000 0.813 48 K HN 0.672 nan 8.250 nan 0.000 0.490 49 P HA 0.329 nan 4.420 nan 0.000 0.269 49 P C -0.443 176.669 177.300 -0.314 0.000 1.478 49 P CA 0.338 63.280 63.100 -0.264 0.000 1.045 49 P CB 0.559 32.220 31.700 -0.065 0.000 1.512 50 A N -0.062 122.472 122.820 -0.477 0.000 2.320 50 A HA 0.723 5.043 4.320 -0.000 0.000 0.334 50 A C -0.888 176.507 177.584 -0.316 0.000 1.147 50 A CA -0.532 51.342 52.037 -0.270 0.000 0.820 50 A CB 0.766 19.669 19.000 -0.160 0.000 1.218 50 A HN 0.005 nan 8.150 nan 0.000 0.482 51 F N 0.148 120.144 119.950 0.076 0.000 2.458 51 F HA 0.604 5.131 4.527 -0.000 0.000 0.330 51 F C -0.122 175.645 175.800 -0.056 0.000 1.082 51 F CA -0.550 57.498 58.000 0.081 0.000 0.995 51 F CB 2.030 41.113 39.000 0.139 0.000 1.170 51 F HN 0.411 nan 8.300 nan 0.000 0.478 52 L N 3.622 124.914 121.223 0.114 0.000 2.446 52 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 52 L C -1.127 175.661 176.870 -0.136 0.000 0.975 52 L CA -0.155 54.646 54.840 -0.065 0.000 0.848 52 L CB 1.565 43.613 42.059 -0.018 0.000 1.225 52 L HN 0.674 nan 8.230 nan 0.000 0.410 53 Q N 3.177 122.733 119.800 -0.407 0.000 2.365 53 Q HA 0.682 5.022 4.340 -0.000 0.000 0.269 53 Q C -1.867 173.962 176.000 -0.285 0.000 1.061 53 Q CA -0.713 54.883 55.803 -0.345 0.000 0.816 53 Q CB 2.671 31.187 28.738 -0.370 0.000 1.325 53 Q HN 0.597 nan 8.270 nan 0.000 0.446 54 V N 5.716 125.495 119.914 -0.225 0.000 2.483 54 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 54 V C -1.183 174.844 176.094 -0.111 0.000 1.035 54 V CA -0.488 61.703 62.300 -0.182 0.000 0.896 54 V CB 1.234 32.867 31.823 -0.317 0.000 0.986 54 V HN 0.796 nan 8.190 nan 0.000 0.447 55 L N 6.057 127.288 121.223 0.014 0.000 2.362 55 L HA 0.707 5.047 4.340 -0.000 0.000 0.271 55 L C -0.423 176.498 176.870 0.085 0.000 1.002 55 L CA -0.518 54.360 54.840 0.064 0.000 0.818 55 L CB 2.143 44.277 42.059 0.125 0.000 1.298 55 L HN 0.620 nan 8.230 nan 0.000 0.420 56 E N 0.999 121.260 120.200 0.102 0.000 2.293 56 E HA 0.802 5.151 4.350 -0.000 0.000 0.270 56 E C -0.449 176.221 176.600 0.116 0.000 0.879 56 E CA -0.667 55.809 56.400 0.126 0.000 0.756 56 E CB 2.854 32.647 29.700 0.155 0.000 1.208 56 E HN 0.771 nan 8.360 nan 0.000 0.428 57 G N 1.338 110.211 108.800 0.122 0.000 2.345 57 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.285 57 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.285 57 G C -1.308 173.662 174.900 0.116 0.000 1.297 57 G CA -0.990 44.171 45.100 0.103 0.000 0.875 57 G HN 0.490 nan 8.290 nan 0.000 0.506 58 E N -0.538 119.713 120.200 0.085 0.000 2.413 58 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 58 E C 1.592 178.219 176.600 0.046 0.000 1.015 58 E CA 0.208 56.653 56.400 0.074 0.000 0.916 58 E CB 0.934 30.661 29.700 0.045 0.000 0.947 58 E HN 0.617 nan 8.360 nan 0.000 0.440 59 C N 4.132 123.435 119.300 0.006 0.000 2.376 59 C HA -0.278 4.182 4.460 -0.000 0.000 0.275 59 C C 2.669 177.571 174.990 -0.146 0.000 1.200 59 C CA 2.260 61.143 59.018 -0.225 0.000 1.756 59 C CB -1.143 26.342 27.740 -0.424 0.000 2.050 59 C HN 0.954 nan 8.230 nan 0.000 0.460 60 E N -0.772 119.382 120.200 -0.078 0.000 2.085 60 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 60 E C 1.898 178.494 176.600 -0.006 0.000 0.994 60 E CA 1.735 58.109 56.400 -0.044 0.000 0.801 60 E CB -0.681 29.002 29.700 -0.028 0.000 0.743 60 E HN 0.825 nan 8.360 nan 0.000 0.453 61 Q N -0.093 119.712 119.800 0.010 0.000 2.083 61 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 61 Q C 2.585 178.616 176.000 0.051 0.000 0.969 61 Q CA 1.407 57.229 55.803 0.032 0.000 0.838 61 Q CB -0.644 28.116 28.738 0.036 0.000 0.900 61 Q HN 0.492 nan 8.270 nan 0.000 0.436 62 V N 2.075 122.019 119.914 0.051 0.000 2.282 62 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 62 V C 1.832 177.984 176.094 0.098 0.000 1.057 62 V CA 2.229 64.572 62.300 0.072 0.000 1.032 62 V CB -0.801 31.064 31.823 0.070 0.000 0.645 62 V HN 0.385 nan 8.190 nan 0.000 0.447 63 N N -0.467 118.284 118.700 0.086 0.000 2.120 63 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 63 N C 2.014 177.719 175.510 0.325 0.000 1.024 63 N CA 1.241 54.427 53.050 0.227 0.000 0.852 63 N CB -0.208 38.368 38.487 0.148 0.000 1.003 63 N HN 0.459 nan 8.380 nan 0.000 0.424 64 E N 0.542 120.831 120.200 0.148 0.000 2.058 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 64 E C 1.518 178.176 176.600 0.097 0.000 0.997 64 E CA 1.404 57.865 56.400 0.102 0.000 0.801 64 E CB -0.242 29.485 29.700 0.044 0.000 0.746 64 E HN 0.299 nan 8.360 nan 0.000 0.450 65 T N 0.283 114.887 114.554 0.084 0.000 2.708 65 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 65 T C 1.662 176.383 174.700 0.035 0.000 1.037 65 T CA 1.559 63.694 62.100 0.057 0.000 1.146 65 T CB -0.606 68.302 68.868 0.066 0.000 0.865 65 T HN 0.362 nan 8.240 nan 0.000 0.435 66 Y N 1.336 121.589 120.300 -0.079 0.000 2.145 66 Y HA -0.230 4.319 4.550 -0.000 0.000 0.286 66 Y C 2.634 178.362 175.900 -0.287 0.000 1.145 66 Y CA 1.600 59.551 58.100 -0.248 0.000 1.148 66 Y CB -0.261 37.987 38.460 -0.353 0.000 0.981 66 Y HN 0.361 nan 8.280 nan 0.000 0.507 67 H N -0.214 118.726 119.070 -0.217 0.000 2.457 67 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 67 H C 2.303 177.488 175.328 -0.238 0.000 1.064 67 H CA 1.472 57.352 56.048 -0.280 0.000 1.330 67 H CB -0.137 29.568 29.762 -0.095 0.000 1.395 67 H HN 0.393 nan 8.280 nan 0.000 0.541 68 R N 1.126 121.588 120.500 -0.065 0.000 2.062 68 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 68 R C 2.334 178.564 176.300 -0.117 0.000 1.136 68 R CA 1.050 57.108 56.100 -0.069 0.000 0.948 68 R CB -0.246 30.035 30.300 -0.033 0.000 0.845 68 R HN 0.139 nan 8.270 nan 0.000 0.430 69 I N 0.629 121.101 120.570 -0.163 0.000 2.151 69 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 69 I C 2.229 178.276 176.117 -0.116 0.000 1.080 69 I CA 1.279 62.498 61.300 -0.135 0.000 1.339 69 I CB -0.289 37.623 38.000 -0.147 0.000 1.039 69 I HN 0.077 nan 8.210 nan 0.000 0.409 70 V N 0.514 120.181 119.914 -0.411 0.000 2.439 70 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 70 V C 2.152 178.129 176.094 -0.195 0.000 1.074 70 V CA 1.945 63.986 62.300 -0.432 0.000 1.076 70 V CB -0.769 30.710 31.823 -0.574 0.000 0.664 70 V HN 0.563 nan 8.190 nan 0.000 0.461 71 Q N -0.851 118.880 119.800 -0.115 0.000 2.403 71 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 71 Q C 0.762 176.764 176.000 0.002 0.000 0.932 71 Q CA -0.130 55.642 55.803 -0.050 0.000 0.945 71 Q CB 0.081 28.791 28.738 -0.047 0.000 1.045 71 Q HN 0.590 nan 8.270 nan 0.000 0.511 72 D N 0.956 121.385 120.400 0.048 0.000 2.424 72 D HA -0.021 4.619 4.640 -0.000 0.000 0.244 72 D C 0.897 177.276 176.300 0.133 0.000 1.134 72 D CA 0.610 54.649 54.000 0.065 0.000 0.881 72 D CB 1.099 41.903 40.800 0.007 0.000 1.191 72 D HN 0.317 nan 8.370 nan 0.000 0.445 73 E N 3.674 123.920 120.200 0.076 0.000 2.347 73 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 73 E C 1.912 178.590 176.600 0.131 0.000 1.008 73 E CA 0.727 57.181 56.400 0.090 0.000 0.852 73 E CB -0.357 29.370 29.700 0.046 0.000 0.783 73 E HN 0.546 nan 8.360 nan 0.000 0.505 74 R N -0.465 120.101 120.500 0.109 0.000 2.323 74 R HA 0.128 4.468 4.340 -0.000 0.000 0.198 74 R C 0.585 177.051 176.300 0.277 0.000 0.988 74 R CA 0.956 57.125 56.100 0.115 0.000 1.041 74 R CB -0.310 29.990 30.300 -0.001 0.000 0.926 74 R HN 0.885 nan 8.270 nan 0.000 0.476 75 H N -2.866 116.294 119.070 0.151 0.000 2.990 75 H HA 0.419 4.975 4.556 -0.000 0.000 0.336 75 H C -1.053 174.386 175.328 0.186 0.000 1.306 75 H CA -1.377 54.789 56.048 0.197 0.000 1.118 75 H CB 1.211 31.117 29.762 0.239 0.000 1.856 75 H HN 0.104 nan 8.280 nan 0.000 0.538 76 H N -2.094 117.020 119.070 0.073 0.000 2.942 76 H HA 0.526 5.082 4.556 -0.000 0.000 0.316 76 H C -0.715 174.589 175.328 -0.040 0.000 1.323 76 H CA -0.685 55.336 56.048 -0.046 0.000 1.144 76 H CB 1.179 30.950 29.762 0.014 0.000 1.866 76 H HN 0.730 nan 8.280 nan 0.000 0.545 77 S N 1.066 116.810 115.700 0.074 0.000 3.524 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.377 77 S C -2.487 172.102 174.600 -0.018 0.000 0.949 77 S CA 0.433 58.656 58.200 0.038 0.000 1.264 77 S CB -1.916 61.331 63.200 0.078 0.000 0.918 77 S HN 0.776 nan 8.310 nan 0.000 0.517 78 P HA 0.219 nan 4.420 nan 0.000 0.276 78 P C -0.526 176.840 177.300 0.110 0.000 1.230 78 P CA 0.031 63.154 63.100 0.039 0.000 0.776 78 P CB 0.584 32.231 31.700 -0.089 0.000 0.888 79 Q N 3.057 122.962 119.800 0.175 0.000 2.327 79 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 79 Q C 0.010 176.102 176.000 0.153 0.000 1.022 79 Q CA -0.756 55.124 55.803 0.129 0.000 0.773 79 Q CB 1.813 30.604 28.738 0.088 0.000 1.251 79 Q HN 0.496 nan 8.270 nan 0.000 0.457 80 I N 2.950 123.568 120.570 0.081 0.000 2.533 80 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 80 I C 1.314 177.449 176.117 0.029 0.000 1.109 80 I CA 0.278 61.585 61.300 0.011 0.000 1.412 80 I CB 0.481 38.416 38.000 -0.109 0.000 1.396 80 I HN 0.612 nan 8.210 nan 0.000 0.543 81 I N 3.811 124.401 120.570 0.034 0.000 2.810 81 I HA 0.142 4.312 4.170 -0.000 0.000 0.262 81 I C 0.804 176.929 176.117 0.013 0.000 1.131 81 I CA 0.601 61.915 61.300 0.024 0.000 1.453 81 I CB 0.342 38.354 38.000 0.021 0.000 1.161 81 I HN 0.630 nan 8.210 nan 0.000 0.444 82 E N -0.201 120.004 120.200 0.007 0.000 2.354 82 E HA 0.321 4.671 4.350 -0.000 0.000 0.283 82 E C -1.963 174.642 176.600 0.007 0.000 0.938 82 E CA -0.575 55.829 56.400 0.007 0.000 0.777 82 E CB 2.639 32.344 29.700 0.009 0.000 1.222 82 E HN 0.097 nan 8.360 nan 0.000 0.423 83 C N 6.637 125.952 119.300 0.024 0.000 2.516 83 C HA 0.847 5.307 4.460 -0.000 0.000 0.338 83 C C -1.214 173.833 174.990 0.096 0.000 1.132 83 C CA -0.305 58.761 59.018 0.079 0.000 1.310 83 C CB 0.132 27.917 27.740 0.074 0.000 1.898 83 C HN 0.798 nan 8.230 nan 0.000 0.452 84 M N 5.413 125.009 119.600 -0.007 0.000 2.643 84 M HA 0.650 5.130 4.480 -0.000 0.000 0.276 84 M C -3.140 172.626 176.300 -0.890 0.000 1.200 84 M CA -1.455 53.665 55.300 -0.300 0.000 0.863 84 M CB 1.571 34.074 32.600 -0.163 0.000 1.711 84 M HN 0.221 nan 8.290 nan 0.000 0.492 85 P HA 0.424 nan 4.420 nan 0.000 0.272 85 P C -1.080 175.997 177.300 -0.372 0.000 1.223 85 P CA -0.219 62.347 63.100 -0.890 0.000 0.784 85 P CB 0.366 31.767 31.700 -0.498 0.000 0.923 86 I N -1.747 118.693 120.570 -0.216 0.000 2.934 86 I HA 0.522 4.691 4.170 -0.000 0.000 0.306 86 I C 0.972 177.051 176.117 -0.063 0.000 1.110 86 I CA -1.261 59.976 61.300 -0.106 0.000 1.019 86 I CB 2.527 40.494 38.000 -0.056 0.000 1.227 86 I HN 0.047 nan 8.210 nan 0.000 0.434 87 R N 2.115 122.587 120.500 -0.048 0.000 2.090 87 R HA 0.091 4.431 4.340 -0.000 0.000 0.228 87 R C 0.350 176.635 176.300 -0.024 0.000 1.110 87 R CA 0.971 57.051 56.100 -0.034 0.000 0.973 87 R CB -0.342 29.938 30.300 -0.033 0.000 0.869 87 R HN 0.812 nan 8.270 nan 0.000 0.440 88 R N -0.444 120.041 120.500 -0.025 0.000 2.728 88 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 88 R C -1.235 175.052 176.300 -0.022 0.000 1.032 88 R CA -0.810 55.276 56.100 -0.023 0.000 0.866 88 R CB 1.386 31.666 30.300 -0.035 0.000 1.263 88 R HN -0.195 nan 8.270 nan 0.000 0.475 89 R N 0.791 121.281 120.500 -0.018 0.000 2.531 89 R HA 0.219 4.559 4.340 -0.000 0.000 0.273 89 R C 0.007 176.255 176.300 -0.086 0.000 1.070 89 R CA -0.150 55.947 56.100 -0.006 0.000 1.112 89 R CB 0.756 31.067 30.300 0.017 0.000 1.049 89 R HN 0.717 nan 8.270 nan 0.000 0.508 90 N N 0.001 118.617 118.700 -0.139 0.000 2.273 90 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 90 N C -0.310 174.787 175.510 -0.689 0.000 1.132 90 N CA 0.174 52.957 53.050 -0.445 0.000 0.887 90 N CB 0.555 38.666 38.487 -0.627 0.000 1.048 90 N HN 0.386 nan 8.380 nan 0.000 0.490 91 F N 1.350 121.234 119.950 -0.110 0.000 2.850 91 F HA 0.236 4.763 4.527 -0.000 0.000 0.306 91 F C 1.604 177.315 175.800 -0.148 0.000 1.162 91 F CA -0.433 57.476 58.000 -0.151 0.000 1.327 91 F CB 0.348 39.354 39.000 0.010 0.000 0.953 91 F HN 0.035 nan 8.300 nan 0.000 0.507 92 E N 0.519 120.673 120.200 -0.077 0.000 2.268 92 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 92 E C 1.826 178.394 176.600 -0.053 0.000 0.995 92 E CA 1.601 57.980 56.400 -0.034 0.000 0.836 92 E CB -0.714 28.956 29.700 -0.050 0.000 0.763 92 E HN 0.424 nan 8.360 nan 0.000 0.491 93 V N -2.864 116.933 119.914 -0.195 0.000 3.041 93 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 93 V C 0.529 176.670 176.094 0.079 0.000 1.105 93 V CA 0.254 62.467 62.300 -0.145 0.000 1.125 93 V CB -0.862 30.789 31.823 -0.287 0.000 0.730 93 V HN 0.104 nan 8.190 nan 0.000 0.479 94 W N 1.972 123.316 121.300 0.073 0.000 2.296 94 W HA 0.606 5.265 4.660 -0.000 0.000 0.316 94 W C 1.575 178.126 176.519 0.053 0.000 1.022 94 W CA -0.937 56.445 57.345 0.061 0.000 1.324 94 W CB 0.785 30.288 29.460 0.072 0.000 1.227 94 W HN 0.291 nan 8.180 nan 0.000 0.409 95 S N 2.302 118.149 115.700 0.246 0.000 2.365 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 95 S C 0.696 175.372 174.600 0.127 0.000 1.039 95 S CA 1.230 59.518 58.200 0.147 0.000 1.033 95 S CB 0.079 63.337 63.200 0.097 0.000 0.887 95 S HN 0.412 nan 8.310 nan 0.000 0.447 96 M N -0.183 119.481 119.600 0.106 0.000 2.426 96 M HA 0.553 5.033 4.480 -0.000 0.000 0.289 96 M C -2.178 174.078 176.300 -0.074 0.000 1.168 96 M CA -0.363 54.963 55.300 0.043 0.000 0.933 96 M CB 2.087 34.685 32.600 -0.004 0.000 1.750 96 M HN 0.103 nan 8.290 nan 0.000 0.494 97 Q N 1.588 121.279 119.800 -0.182 0.000 2.399 97 Q HA 0.942 5.282 4.340 -0.000 0.000 0.276 97 Q C -1.666 174.157 176.000 -0.296 0.000 1.098 97 Q CA -0.521 55.027 55.803 -0.425 0.000 0.827 97 Q CB 2.438 30.578 28.738 -0.998 0.000 1.386 97 Q HN 0.869 nan 8.270 nan 0.000 0.443 98 A N 2.806 125.455 122.820 -0.285 0.000 2.343 98 A HA 0.759 5.079 4.320 -0.000 0.000 0.308 98 A C -1.015 176.434 177.584 -0.226 0.000 1.092 98 A CA -0.525 51.403 52.037 -0.181 0.000 0.751 98 A CB 0.719 19.665 19.000 -0.090 0.000 1.203 98 A HN 0.475 nan 8.150 nan 0.000 0.452 99 I N 2.225 122.686 120.570 -0.181 0.000 2.474 99 I HA 0.450 4.620 4.170 -0.000 0.000 0.294 99 I C 0.491 176.621 176.117 0.021 0.000 1.005 99 I CA -0.363 60.846 61.300 -0.152 0.000 1.113 99 I CB 1.343 39.213 38.000 -0.218 0.000 1.289 99 I HN 0.709 nan 8.210 nan 0.000 0.436 100 T N 2.658 117.253 114.554 0.068 0.000 2.799 100 T HA 0.700 5.050 4.350 -0.000 0.000 0.286 100 T C -0.321 174.445 174.700 0.111 0.000 0.973 100 T CA -0.647 61.525 62.100 0.121 0.000 1.035 100 T CB 1.545 70.494 68.868 0.135 0.000 0.932 100 T HN 0.285 nan 8.240 nan 0.000 0.469 101 V N 5.723 125.690 119.914 0.087 0.000 2.357 101 V HA 0.471 4.591 4.120 -0.000 0.000 0.281 101 V C 0.021 176.124 176.094 0.016 0.000 1.015 101 V CA -0.847 61.510 62.300 0.095 0.000 0.827 101 V CB 0.191 32.116 31.823 0.170 0.000 1.018 101 V HN 1.103 nan 8.190 nan 0.000 0.432 102 N N 1.412 120.128 118.700 0.025 0.000 3.229 102 N HA 0.373 5.113 4.740 -0.000 0.000 0.315 102 N C -0.218 175.298 175.510 0.009 0.000 1.520 102 N CA -0.809 52.235 53.050 -0.010 0.000 0.769 102 N CB 1.632 40.109 38.487 -0.017 0.000 1.766 102 N HN 0.138 nan 8.380 nan 0.000 0.618 103 D N -0.157 120.240 120.400 -0.005 0.000 2.351 103 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 103 D C 1.075 177.384 176.300 0.016 0.000 0.968 103 D CA 0.870 54.873 54.000 0.005 0.000 0.899 103 D CB -0.077 40.720 40.800 -0.006 0.000 0.907 103 D HN 0.374 nan 8.370 nan 0.000 0.514 104 L N -0.419 120.816 121.223 0.020 0.000 2.667 104 L HA 0.179 4.519 4.340 -0.000 0.000 0.232 104 L C 0.833 177.723 176.870 0.034 0.000 1.138 104 L CA -0.173 54.682 54.840 0.024 0.000 0.921 104 L CB 0.314 42.387 42.059 0.022 0.000 1.180 104 L HN -0.197 nan 8.230 nan 0.000 0.487 105 S N -0.543 115.182 115.700 0.043 0.000 2.626 105 S HA 0.132 4.602 4.470 -0.000 0.000 0.257 105 S C 0.594 175.222 174.600 0.047 0.000 1.288 105 S CA -0.305 57.929 58.200 0.057 0.000 0.980 105 S CB 0.721 63.969 63.200 0.080 0.000 0.975 105 S HN 0.101 nan 8.310 nan 0.000 0.577 106 T N 2.206 116.788 114.554 0.047 0.000 2.901 106 T HA 0.067 4.417 4.350 -0.000 0.000 0.301 106 T C 1.442 176.165 174.700 0.037 0.000 1.012 106 T CA -0.275 61.843 62.100 0.030 0.000 1.135 106 T CB 0.438 69.312 68.868 0.010 0.000 0.936 106 T HN 0.480 nan 8.240 nan 0.000 0.539 107 E N 2.223 122.439 120.200 0.027 0.000 2.130 107 E HA -0.244 4.105 4.350 -0.000 0.000 0.196 107 E C 2.010 178.631 176.600 0.035 0.000 0.998 107 E CA 1.385 57.803 56.400 0.029 0.000 0.806 107 E CB 0.000 29.712 29.700 0.019 0.000 0.738 107 E HN 0.725 nan 8.360 nan 0.000 0.459 108 Q N 0.618 120.434 119.800 0.026 0.000 2.124 108 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 108 Q C 2.247 178.281 176.000 0.056 0.000 0.977 108 Q CA 1.291 57.111 55.803 0.028 0.000 0.850 108 Q CB 0.171 28.913 28.738 0.006 0.000 0.901 108 Q HN 0.096 nan 8.270 nan 0.000 0.429 109 V N 0.880 120.836 119.914 0.070 0.000 2.379 109 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 109 V C 2.156 178.351 176.094 0.169 0.000 1.044 109 V CA 1.790 64.166 62.300 0.127 0.000 1.036 109 V CB -0.387 31.521 31.823 0.140 0.000 0.664 109 V HN 0.319 nan 8.190 nan 0.000 0.453 110 K N -0.313 120.160 120.400 0.120 0.000 2.063 110 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 110 K C 2.194 178.858 176.600 0.106 0.000 1.048 110 K CA 1.973 58.326 56.287 0.110 0.000 0.928 110 K CB -0.417 32.126 32.500 0.071 0.000 0.713 110 K HN 0.449 nan 8.250 nan 0.000 0.442 111 T N 1.818 116.422 114.554 0.085 0.000 2.788 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 111 T C 1.777 176.526 174.700 0.082 0.000 1.044 111 T CA 0.879 63.015 62.100 0.059 0.000 1.139 111 T CB -0.076 68.813 68.868 0.035 0.000 0.867 111 T HN 0.127 nan 8.240 nan 0.000 0.454 112 L N 0.646 121.961 121.223 0.153 0.000 2.056 112 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 112 L C 2.638 179.762 176.870 0.424 0.000 1.078 112 L CA 0.918 55.918 54.840 0.266 0.000 0.749 112 L CB -0.673 41.558 42.059 0.287 0.000 0.901 112 L HN 0.168 nan 8.230 nan 0.000 0.433 113 V N -0.064 120.080 119.914 0.383 0.000 2.287 113 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 113 V C 2.416 178.573 176.094 0.105 0.000 1.053 113 V CA 1.690 64.111 62.300 0.201 0.000 1.027 113 V CB -0.438 31.436 31.823 0.085 0.000 0.646 113 V HN 0.298 nan 8.190 nan 0.000 0.447 114 L N 0.220 121.487 121.223 0.073 0.000 2.079 114 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 114 L C 2.450 179.295 176.870 -0.042 0.000 1.081 114 L CA 2.027 56.874 54.840 0.012 0.000 0.752 114 L CB -0.744 41.315 42.059 -0.000 0.000 0.896 114 L HN 0.263 nan 8.230 nan 0.000 0.433 115 K N -1.519 118.826 120.400 -0.092 0.000 2.152 115 K HA -0.202 4.117 4.320 -0.000 0.000 0.206 115 K C 0.999 177.329 176.600 -0.450 0.000 1.048 115 K CA 1.731 57.826 56.287 -0.319 0.000 0.933 115 K CB -0.111 32.087 32.500 -0.502 0.000 0.721 115 K HN 0.452 nan 8.250 nan 0.000 0.447 116 Y N -0.213 120.127 120.300 0.068 0.000 2.584 116 Y HA 0.148 4.698 4.550 -0.000 0.000 0.254 116 Y C 0.150 176.051 175.900 0.001 0.000 1.177 116 Y CA -0.576 57.553 58.100 0.048 0.000 1.216 116 Y CB 0.961 39.479 38.460 0.097 0.000 1.172 116 Y HN 0.014 nan 8.280 nan 0.000 0.529 117 S N -2.412 113.334 115.700 0.076 0.000 2.643 117 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 117 S C 0.791 175.390 174.600 -0.002 0.000 1.166 117 S CA -0.385 57.838 58.200 0.039 0.000 0.815 117 S CB 0.910 64.123 63.200 0.021 0.000 1.139 117 S HN 0.097 nan 8.310 nan 0.000 0.472 118 G N -0.694 108.110 108.800 0.005 0.000 2.598 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.215 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.215 118 G C -0.236 174.479 174.900 -0.309 0.000 1.131 118 G CA 0.523 45.554 45.100 -0.115 0.000 0.785 118 G HN 0.438 nan 8.290 nan 0.000 0.539 119 F N -2.909 117.023 119.950 -0.031 0.000 2.726 119 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 119 F C 1.249 177.029 175.800 -0.033 0.000 1.140 119 F CA -0.539 57.443 58.000 -0.031 0.000 0.964 119 F CB 1.445 40.422 39.000 -0.037 0.000 1.399 119 F HN -0.216 nan 8.300 nan 0.000 0.491 120 T N -1.019 113.680 114.554 0.242 0.000 3.067 120 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 120 T C 0.581 175.324 174.700 0.072 0.000 1.105 120 T CA 0.981 63.153 62.100 0.119 0.000 1.104 120 T CB -0.499 68.431 68.868 0.103 0.000 0.925 120 T HN 0.617 nan 8.240 nan 0.000 0.498 121 T N 1.450 116.038 114.554 0.057 0.000 2.897 121 T HA 0.525 4.874 4.350 -0.000 0.000 0.294 121 T C -0.164 174.500 174.700 -0.060 0.000 1.004 121 T CA -0.913 61.169 62.100 -0.031 0.000 1.106 121 T CB 1.017 69.828 68.868 -0.095 0.000 0.949 121 T HN 0.133 nan 8.240 nan 0.000 0.520 122 L N 3.331 124.483 121.223 -0.119 0.000 2.361 122 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 122 L C 0.237 176.998 176.870 -0.181 0.000 1.113 122 L CA 0.244 54.962 54.840 -0.204 0.000 0.849 122 L CB -0.124 41.778 42.059 -0.261 0.000 1.155 122 L HN 0.687 nan 8.230 nan 0.000 0.452 123 R N 6.084 126.491 120.500 -0.154 0.000 2.513 123 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 123 R C -1.977 174.265 176.300 -0.098 0.000 1.535 123 R CA -1.421 54.611 56.100 -0.114 0.000 1.315 123 R CB 1.124 31.381 30.300 -0.072 0.000 1.163 123 R HN 0.481 nan 8.270 nan 0.000 0.573 124 P HA -0.242 nan 4.420 nan 0.000 0.216 124 P C 1.450 178.726 177.300 -0.040 0.000 1.154 124 P CA 1.533 64.586 63.100 -0.078 0.000 0.865 124 P CB 0.253 31.916 31.700 -0.062 0.000 0.789 125 S N -0.850 114.832 115.700 -0.030 0.000 2.465 125 S HA -0.080 4.390 4.470 -0.000 0.000 0.241 125 S C 1.586 176.185 174.600 -0.002 0.000 1.000 125 S CA 1.045 59.240 58.200 -0.010 0.000 0.964 125 S CB -1.060 62.135 63.200 -0.009 0.000 0.763 125 S HN 0.151 nan 8.310 nan 0.000 0.512 126 A N 0.483 123.299 122.820 -0.006 0.000 2.708 126 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 126 A C 0.175 177.767 177.584 0.012 0.000 1.303 126 A CA -0.623 51.422 52.037 0.012 0.000 0.949 126 A CB -0.191 18.827 19.000 0.030 0.000 1.121 126 A HN 0.555 nan 8.150 nan 0.000 0.542 127 M N 0.536 120.139 119.600 0.004 0.000 2.531 127 M HA 0.334 4.813 4.480 -0.000 0.000 0.286 127 M C -1.417 174.890 176.300 0.012 0.000 1.232 127 M CA -0.858 54.448 55.300 0.010 0.000 0.877 127 M CB 2.427 35.019 32.600 -0.013 0.000 1.726 127 M HN 0.420 nan 8.290 nan 0.000 0.463 128 D N 1.028 121.441 120.400 0.021 0.000 2.387 128 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 128 D C -2.310 173.997 176.300 0.011 0.000 1.081 128 D CA -1.816 52.195 54.000 0.018 0.000 0.994 128 D CB 0.359 41.174 40.800 0.025 0.000 1.127 128 D HN 0.124 nan 8.370 nan 0.000 0.513 129 P HA -0.194 nan 4.420 nan 0.000 0.216 129 P C 1.136 178.436 177.300 -0.000 0.000 1.153 129 P CA 1.693 64.797 63.100 0.006 0.000 0.858 129 P CB 0.105 31.809 31.700 0.008 0.000 0.789 130 E N -0.195 120.006 120.200 0.002 0.000 2.072 130 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 130 E C 1.950 178.521 176.600 -0.048 0.000 0.982 130 E CA 0.956 57.352 56.400 -0.007 0.000 0.803 130 E CB -0.308 29.400 29.700 0.014 0.000 0.755 130 E HN 0.260 nan 8.360 nan 0.000 0.453 131 Q N -0.031 119.753 119.800 -0.026 0.000 2.084 131 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 131 Q C 2.473 178.386 176.000 -0.144 0.000 0.978 131 Q CA 1.648 57.408 55.803 -0.072 0.000 0.844 131 Q CB -0.153 28.631 28.738 0.076 0.000 0.898 131 Q HN 0.398 nan 8.270 nan 0.000 0.426 132 C N 0.268 119.541 119.300 -0.046 0.000 2.442 132 C HA -0.153 4.307 4.460 -0.000 0.000 0.279 132 C C 2.594 177.602 174.990 0.029 0.000 1.237 132 C CA 0.626 59.646 59.018 0.003 0.000 1.722 132 C CB -0.989 26.754 27.740 0.005 0.000 2.056 132 C HN 0.526 nan 8.230 nan 0.000 0.469 133 L N 1.875 123.100 121.223 0.003 0.000 2.042 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 133 L C 2.061 178.925 176.870 -0.010 0.000 1.076 133 L CA 1.991 56.856 54.840 0.041 0.000 0.749 133 L CB -0.972 41.110 42.059 0.038 0.000 0.893 133 L HN 0.312 nan 8.230 nan 0.000 0.432 134 N N -0.773 117.825 118.700 -0.168 0.000 2.120 134 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 134 N C 1.821 177.094 175.510 -0.395 0.000 1.024 134 N CA 1.724 54.578 53.050 -0.327 0.000 0.852 134 N CB -0.604 37.552 38.487 -0.551 0.000 1.003 134 N HN 0.517 nan 8.380 nan 0.000 0.424 135 F N 1.525 121.104 119.950 -0.619 0.000 2.095 135 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 135 F C 2.025 177.838 175.800 0.022 0.000 1.104 135 F CA 1.227 59.107 58.000 -0.201 0.000 1.232 135 F CB -0.253 38.700 39.000 -0.078 0.000 0.987 135 F HN -0.053 nan 8.300 nan 0.000 0.475 136 L N -0.065 121.156 121.223 -0.003 0.000 2.093 136 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 136 L C 2.433 179.412 176.870 0.182 0.000 1.085 136 L CA 0.997 55.863 54.840 0.044 0.000 0.755 136 L CB -0.658 41.507 42.059 0.176 0.000 0.904 136 L HN 0.268 nan 8.230 nan 0.000 0.435 137 L N -0.617 120.685 121.223 0.133 0.000 2.027 137 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 137 L C 2.216 179.082 176.870 -0.006 0.000 1.074 137 L CA 1.125 55.976 54.840 0.018 0.000 0.745 137 L CB -0.592 41.437 42.059 -0.051 0.000 0.898 137 L HN 0.268 nan 8.230 nan 0.000 0.433 138 D N 0.022 120.415 120.400 -0.012 0.000 2.097 138 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 138 D C 2.272 178.570 176.300 -0.003 0.000 0.984 138 D CA 0.914 54.924 54.000 0.017 0.000 0.826 138 D CB -0.060 40.802 40.800 0.104 0.000 0.973 138 D HN 0.107 nan 8.370 nan 0.000 0.460 139 I N 1.300 121.790 120.570 -0.133 0.000 2.194 139 I HA -0.279 3.890 4.170 -0.000 0.000 0.246 139 I C 2.226 178.480 176.117 0.229 0.000 1.093 139 I CA 1.031 62.286 61.300 -0.075 0.000 1.355 139 I CB -0.727 37.010 38.000 -0.438 0.000 1.046 139 I HN -0.099 nan 8.210 nan 0.000 0.413 140 A N -0.059 122.914 122.820 0.256 0.000 1.969 140 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 140 A C 2.307 180.079 177.584 0.313 0.000 1.169 140 A CA 1.671 53.978 52.037 0.451 0.000 0.635 140 A CB -0.420 18.817 19.000 0.395 0.000 0.810 140 A HN 0.312 nan 8.150 nan 0.000 0.445 141 K N 0.226 120.713 120.400 0.144 0.000 2.155 141 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 141 K C 1.475 178.131 176.600 0.094 0.000 1.052 141 K CA 1.345 57.674 56.287 0.070 0.000 0.948 141 K CB -0.334 32.179 32.500 0.020 0.000 0.728 141 K HN 0.710 nan 8.250 nan 0.000 0.448 142 I N -2.046 118.592 120.570 0.114 0.000 3.810 142 I HA 0.163 4.333 4.170 -0.000 0.000 0.322 142 I C -0.416 175.663 176.117 -0.063 0.000 1.288 142 I CA -0.377 60.933 61.300 0.017 0.000 1.143 142 I CB -0.044 37.934 38.000 -0.037 0.000 1.012 142 I HN -0.125 nan 8.210 nan 0.000 0.423 143 Y N 0.000 120.389 120.300 0.149 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.220 58.100 0.199 0.000 1.940 143 Y CB 0.000 38.602 38.460 0.236 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758