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 1ir2_1_2 DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.657 32.600 0.096 0.000 1.302 3 V N 2.048 122.017 119.914 0.091 0.000 2.370 3 V HA 0.316 4.436 4.120 0.000 0.000 0.279 3 V C -0.334 175.850 176.094 0.151 0.000 1.029 3 V CA -0.446 61.923 62.300 0.115 0.000 0.870 3 V CB 1.733 33.595 31.823 0.065 0.000 0.984 3 V HN 0.862 nan 8.190 nan 0.000 0.451 4 W N 4.688 125.999 121.300 0.018 0.000 2.446 4 W HA 0.113 4.773 4.660 0.000 0.000 0.316 4 W C 0.582 177.109 176.519 0.015 0.000 1.376 4 W CA 0.096 57.455 57.345 0.023 0.000 1.300 4 W CB 1.040 30.523 29.460 0.039 0.000 1.351 4 W HN 0.610 nan 8.180 nan 0.000 0.530 5 T N 8.082 122.471 114.554 -0.275 0.000 2.916 5 T HA 0.083 4.433 4.350 0.000 0.000 0.303 5 T C -1.011 173.621 174.700 -0.114 0.000 1.025 5 T CA -1.013 60.981 62.100 -0.176 0.000 1.142 5 T CB 1.253 69.989 68.868 -0.220 0.000 0.947 5 T HN 0.405 nan 8.240 nan 0.000 0.544 6 P HA 0.190 nan 4.420 nan 0.000 0.267 6 P C -0.259 177.033 177.300 -0.014 0.000 1.289 6 P CA -0.016 63.099 63.100 0.024 0.000 0.866 6 P CB 0.340 32.068 31.700 0.046 0.000 1.309 7 V N 1.453 121.340 119.914 -0.046 0.000 2.407 7 V HA 0.215 4.335 4.120 0.000 0.000 0.278 7 V C 0.533 176.587 176.094 -0.065 0.000 1.037 7 V CA -0.536 61.734 62.300 -0.049 0.000 0.900 7 V CB -0.258 31.535 31.823 -0.050 0.000 0.983 7 V HN 0.181 nan 8.190 nan 0.000 0.459 8 N N 3.289 121.964 118.700 -0.043 0.000 2.705 8 N HA -0.210 4.530 4.740 0.000 0.000 0.255 8 N C 0.202 175.695 175.510 -0.029 0.000 1.008 8 N CA 0.533 53.565 53.050 -0.029 0.000 0.742 8 N CB -0.550 37.902 38.487 -0.059 0.000 0.906 8 N HN 0.749 nan 8.380 nan 0.000 0.541 9 N N 0.635 119.326 118.700 -0.016 0.000 2.553 9 N HA 0.076 4.816 4.740 0.000 0.000 0.298 9 N C -0.913 174.635 175.510 0.064 0.000 1.596 9 N CA -0.255 52.787 53.050 -0.012 0.000 0.910 9 N CB 0.425 38.843 38.487 -0.116 0.000 1.336 9 N HN 0.092 nan 8.380 nan 0.000 0.497 10 K N 0.550 121.015 120.400 0.108 0.000 2.436 10 K HA 0.094 4.414 4.320 0.000 0.000 0.275 10 K C 0.477 177.210 176.600 0.223 0.000 0.999 10 K CA 0.211 56.552 56.287 0.090 0.000 0.980 10 K CB 0.635 33.150 32.500 0.025 0.000 0.919 10 K HN 0.232 nan 8.250 nan 0.000 0.484 11 M N 1.151 120.856 119.600 0.175 0.000 2.852 11 M HA 0.401 4.881 4.480 0.000 0.000 0.301 11 M C -0.168 176.275 176.300 0.238 0.000 1.229 11 M CA -0.641 54.791 55.300 0.221 0.000 0.832 11 M CB 0.568 33.282 32.600 0.190 0.000 1.726 11 M HN 0.431 nan 8.290 nan 0.000 0.497 12 F N 0.738 120.797 119.950 0.182 0.000 2.541 12 F HA 0.229 4.756 4.527 0.000 0.000 0.368 12 F C 0.262 176.114 175.800 0.088 0.000 1.530 12 F CA -0.044 58.034 58.000 0.130 0.000 1.102 12 F CB 0.455 39.525 39.000 0.116 0.000 1.382 12 F HN 0.522 nan 8.300 nan 0.000 0.541 13 E N -1.054 119.237 120.200 0.152 0.000 3.454 13 E HA -0.247 4.103 4.350 0.000 0.000 0.262 13 E C 0.038 176.707 176.600 0.115 0.000 1.466 13 E CA 1.144 57.595 56.400 0.084 0.000 2.118 13 E CB -1.034 28.652 29.700 -0.022 0.000 2.041 13 E HN 0.206 nan 8.360 nan 0.000 0.490 14 T N 1.459 115.996 114.554 -0.027 0.000 2.765 14 T HA 0.050 4.400 4.350 0.000 0.000 0.275 14 T C 0.614 175.277 174.700 -0.062 0.000 1.007 14 T CA 1.301 63.283 62.100 -0.196 0.000 1.175 14 T CB -0.457 68.142 68.868 -0.448 0.000 0.993 14 T HN 0.403 nan 8.240 nan 0.000 0.510 15 F N 0.563 120.586 119.950 0.123 0.000 2.544 15 F HA -0.281 4.246 4.527 0.000 0.000 0.389 15 F C 1.996 177.889 175.800 0.156 0.000 0.588 15 F CA 0.771 58.826 58.000 0.092 0.000 1.461 15 F CB -2.745 36.239 39.000 -0.026 0.000 1.995 15 F HN 0.686 nan 8.300 nan 0.000 0.282 16 S N -1.465 114.474 115.700 0.398 0.000 2.515 16 S HA -0.055 4.415 4.470 0.000 0.000 0.231 16 S C 1.306 176.045 174.600 0.231 0.000 0.987 16 S CA 1.105 59.492 58.200 0.312 0.000 0.936 16 S CB -0.476 62.916 63.200 0.321 0.000 0.766 16 S HN 0.432 nan 8.310 nan 0.000 0.528 17 Y N 1.384 121.810 120.300 0.211 0.000 2.457 17 Y HA 0.512 5.062 4.550 0.000 0.000 0.263 17 Y C 0.733 176.738 175.900 0.175 0.000 1.164 17 Y CA -0.663 57.563 58.100 0.210 0.000 1.274 17 Y CB -0.036 38.529 38.460 0.174 0.000 1.097 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.140 121.517 121.223 0.258 0.000 2.365 18 L HA 0.450 4.790 4.340 0.000 0.000 0.267 18 L C -2.106 174.824 176.870 0.099 0.000 1.033 18 L CA -2.282 52.648 54.840 0.149 0.000 0.802 18 L CB 0.660 42.765 42.059 0.077 0.000 1.267 18 L HN -0.176 nan 8.230 nan 0.000 0.457 19 P HA 0.144 nan 4.420 nan 0.000 0.269 19 P C -2.483 174.833 177.300 0.026 0.000 1.215 19 P CA -0.848 62.279 63.100 0.046 0.000 0.780 19 P CB -0.220 31.495 31.700 0.025 0.000 0.898 20 P HA -0.027 nan 4.420 nan 0.000 0.261 20 P C -0.402 176.887 177.300 -0.018 0.000 1.173 20 P CA 0.612 63.726 63.100 0.024 0.000 0.760 20 P CB 0.135 31.860 31.700 0.042 0.000 0.783 21 L N 2.337 123.533 121.223 -0.045 0.000 2.453 21 L HA 0.102 4.442 4.340 0.000 0.000 0.272 21 L C 1.246 178.084 176.870 -0.054 0.000 1.182 21 L CA -0.078 54.703 54.840 -0.098 0.000 0.858 21 L CB 0.196 42.151 42.059 -0.173 0.000 1.120 21 L HN 0.479 nan 8.230 nan 0.000 0.474 22 S N 0.755 116.418 115.700 -0.062 0.000 2.645 22 S HA 0.120 4.590 4.470 0.000 0.000 0.266 22 S C 0.667 175.250 174.600 -0.028 0.000 1.258 22 S CA -0.853 57.325 58.200 -0.036 0.000 0.990 22 S CB 1.232 64.410 63.200 -0.038 0.000 0.967 22 S HN 0.591 nan 8.310 nan 0.000 0.556 23 D N 0.503 120.895 120.400 -0.013 0.000 2.182 23 D HA -0.126 4.514 4.640 0.000 0.000 0.201 23 D C 1.640 177.938 176.300 -0.003 0.000 0.986 23 D CA 1.421 55.421 54.000 0.000 0.000 0.847 23 D CB -0.202 40.599 40.800 0.001 0.000 0.942 23 D HN 0.860 nan 8.370 nan 0.000 0.467 24 E N 0.507 120.697 120.200 -0.018 0.000 2.107 24 E HA -0.143 4.207 4.350 0.000 0.000 0.191 24 E C 1.876 178.453 176.600 -0.039 0.000 0.982 24 E CA 0.601 56.988 56.400 -0.021 0.000 0.809 24 E CB 0.185 29.870 29.700 -0.025 0.000 0.756 24 E HN 0.277 nan 8.360 nan 0.000 0.459 25 Q N 0.053 119.810 119.800 -0.072 0.000 2.172 25 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 25 Q C 2.234 178.154 176.000 -0.133 0.000 0.964 25 Q CA 1.032 56.756 55.803 -0.132 0.000 0.855 25 Q CB 0.093 28.716 28.738 -0.192 0.000 0.918 25 Q HN 0.401 nan 8.270 nan 0.000 0.444 26 I N 0.566 121.099 120.570 -0.063 0.000 2.252 26 I HA -0.230 3.940 4.170 0.000 0.000 0.245 26 I C 2.391 178.569 176.117 0.101 0.000 1.102 26 I CA 0.850 62.178 61.300 0.046 0.000 1.385 26 I CB -0.372 37.706 38.000 0.130 0.000 1.064 26 I HN 0.145 nan 8.210 nan 0.000 0.414 27 A N 0.861 123.715 122.820 0.057 0.000 1.933 27 A HA -0.160 4.160 4.320 0.000 0.000 0.218 27 A C 2.537 180.160 177.584 0.066 0.000 1.175 27 A CA 1.811 53.886 52.037 0.063 0.000 0.628 27 A CB -0.729 18.292 19.000 0.035 0.000 0.814 27 A HN 0.435 nan 8.150 nan 0.000 0.444 28 A N -1.115 121.723 122.820 0.029 0.000 1.933 28 A HA -0.169 4.151 4.320 0.000 0.000 0.218 28 A C 2.097 179.729 177.584 0.081 0.000 1.175 28 A CA 1.598 53.651 52.037 0.026 0.000 0.628 28 A CB -0.402 18.576 19.000 -0.036 0.000 0.814 28 A HN 0.498 nan 8.150 nan 0.000 0.444 29 Q N -0.315 119.537 119.800 0.087 0.000 2.167 29 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 29 Q C 2.290 178.489 176.000 0.331 0.000 0.970 29 Q CA 1.418 57.351 55.803 0.217 0.000 0.855 29 Q CB -0.661 28.196 28.738 0.198 0.000 0.911 29 Q HN 0.509 nan 8.270 nan 0.000 0.438 30 V N 1.825 121.891 119.914 0.252 0.000 2.358 30 V HA -0.213 3.907 4.120 0.000 0.000 0.246 30 V C 1.733 177.928 176.094 0.169 0.000 1.047 30 V CA 1.833 64.257 62.300 0.206 0.000 1.035 30 V CB -0.496 31.414 31.823 0.145 0.000 0.658 30 V HN 0.236 nan 8.190 nan 0.000 0.452 31 D N -0.899 119.589 120.400 0.146 0.000 2.149 31 D HA -0.207 4.433 4.640 0.000 0.000 0.198 31 D C 1.946 178.327 176.300 0.136 0.000 0.990 31 D CA 1.403 55.469 54.000 0.110 0.000 0.839 31 D CB -0.225 40.629 40.800 0.090 0.000 0.948 31 D HN 0.543 nan 8.370 nan 0.000 0.460 32 Y N 1.468 121.808 120.300 0.067 0.000 2.181 32 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 32 Y C 2.232 178.165 175.900 0.054 0.000 1.146 32 Y CA 0.931 59.074 58.100 0.070 0.000 1.164 32 Y CB -0.402 38.153 38.460 0.159 0.000 0.982 32 Y HN -0.086 nan 8.280 nan 0.000 0.515 33 I N -1.351 119.326 120.570 0.178 0.000 2.179 33 I HA -0.318 3.852 4.170 0.000 0.000 0.242 33 I C 2.198 178.279 176.117 -0.060 0.000 1.088 33 I CA 1.430 62.831 61.300 0.169 0.000 1.357 33 I CB -0.600 37.547 38.000 0.245 0.000 1.051 33 I HN 0.025 nan 8.210 nan 0.000 0.409 34 V N 0.999 120.895 119.914 -0.030 0.000 2.358 34 V HA -0.242 3.878 4.120 0.000 0.000 0.246 34 V C 2.657 178.654 176.094 -0.162 0.000 1.047 34 V CA 1.836 64.097 62.300 -0.066 0.000 1.035 34 V CB -0.982 30.835 31.823 -0.010 0.000 0.658 34 V HN 0.492 nan 8.190 nan 0.000 0.452 35 A N 0.022 122.729 122.820 -0.189 0.000 2.070 35 A HA -0.168 4.152 4.320 0.000 0.000 0.220 35 A C 1.913 179.259 177.584 -0.396 0.000 1.159 35 A CA 1.655 53.559 52.037 -0.223 0.000 0.656 35 A CB -0.453 18.457 19.000 -0.150 0.000 0.800 35 A HN 0.603 nan 8.150 nan 0.000 0.453 36 N N -1.063 117.217 118.700 -0.700 0.000 2.280 36 N HA 0.125 4.865 4.740 0.000 0.000 0.192 36 N C 1.032 175.980 175.510 -0.935 0.000 1.109 36 N CA 0.862 53.259 53.050 -1.088 0.000 0.855 36 N CB 0.496 37.594 38.487 -2.316 0.000 0.974 36 N HN 0.569 nan 8.380 nan 0.000 0.482 37 G N 0.702 109.188 108.800 -0.523 0.000 2.160 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 37 G C -0.145 174.703 174.900 -0.086 0.000 1.008 37 G CA -0.091 44.861 45.100 -0.246 0.000 0.724 37 G HN 0.208 nan 8.290 nan 0.000 0.514 38 W N -0.513 120.778 121.300 -0.014 0.000 2.141 38 W HA 0.652 5.312 4.660 0.000 0.000 0.354 38 W C 0.864 177.399 176.519 0.027 0.000 1.297 38 W CA -1.544 55.809 57.345 0.012 0.000 1.380 38 W CB 0.193 29.642 29.460 -0.019 0.000 1.168 38 W HN 0.047 nan 8.180 nan 0.000 0.639 39 I N 4.653 125.408 120.570 0.308 0.000 2.297 39 I HA 0.118 4.288 4.170 0.000 0.000 0.291 39 I C -1.704 174.447 176.117 0.056 0.000 1.033 39 I CA -1.878 59.518 61.300 0.160 0.000 1.253 39 I CB 0.678 38.780 38.000 0.169 0.000 1.396 39 I HN -0.185 nan 8.210 nan 0.000 0.476 40 P HA 0.131 nan 4.420 nan 0.000 0.274 40 P C -0.752 176.512 177.300 -0.061 0.000 1.231 40 P CA -0.284 62.799 63.100 -0.029 0.000 0.790 40 P CB 1.856 33.566 31.700 0.018 0.000 0.951 41 C N 2.813 122.059 119.300 -0.090 0.000 3.241 41 C HA 0.552 5.012 4.460 0.000 0.000 0.348 41 C C -1.353 173.639 174.990 0.005 0.000 1.180 41 C CA -0.503 58.509 59.018 -0.010 0.000 1.273 41 C CB 0.437 28.203 27.740 0.043 0.000 1.620 41 C HN 0.491 nan 8.230 nan 0.000 0.510 42 L N 3.730 125.039 121.223 0.143 0.000 2.334 42 L HA 0.727 5.067 4.340 0.000 0.000 0.273 42 L C -0.257 176.794 176.870 0.301 0.000 1.013 42 L CA -0.204 54.735 54.840 0.166 0.000 0.816 42 L CB 1.774 43.929 42.059 0.160 0.000 1.278 42 L HN 0.669 nan 8.230 nan 0.000 0.431 43 E N 2.235 122.616 120.200 0.302 0.000 2.314 43 E HA 0.571 4.921 4.350 0.000 0.000 0.272 43 E C -1.613 175.333 176.600 0.577 0.000 0.884 43 E CA -0.640 56.009 56.400 0.416 0.000 0.753 43 E CB 2.847 32.742 29.700 0.325 0.000 1.213 43 E HN 0.342 nan 8.360 nan 0.000 0.432 44 F N -0.182 119.901 119.950 0.223 0.000 2.629 44 F HA 0.940 5.468 4.527 0.000 0.000 0.316 44 F C -1.209 174.342 175.800 -0.415 0.000 1.081 44 F CA -1.257 56.706 58.000 -0.061 0.000 0.954 44 F CB 1.377 40.254 39.000 -0.204 0.000 1.337 44 F HN 0.502 nan 8.300 nan 0.000 0.474 45 A N 0.794 123.205 122.820 -0.681 0.000 2.594 45 A HA 0.561 4.881 4.320 0.000 0.000 0.296 45 A C -1.084 176.242 177.584 -0.430 0.000 1.061 45 A CA -0.744 50.785 52.037 -0.847 0.000 0.689 45 A CB 1.169 19.150 19.000 -1.699 0.000 1.280 45 A HN 1.051 nan 8.150 nan 0.000 0.406 46 E N 1.299 121.347 120.200 -0.254 0.000 2.392 46 E HA 0.382 4.732 4.350 0.000 0.000 0.256 46 E C 0.548 177.135 176.600 -0.022 0.000 1.145 46 E CA 0.059 56.419 56.400 -0.068 0.000 0.929 46 E CB 0.665 30.352 29.700 -0.021 0.000 0.998 46 E HN 0.383 nan 8.360 nan 0.000 0.442 47 S N 1.330 117.099 115.700 0.115 0.000 2.378 47 S HA -0.207 4.263 4.470 0.000 0.000 0.229 47 S C 1.104 175.763 174.600 0.098 0.000 1.052 47 S CA 1.769 60.099 58.200 0.216 0.000 1.084 47 S CB -0.423 62.916 63.200 0.232 0.000 0.950 47 S HN 0.590 nan 8.310 nan 0.000 0.440 48 D N 0.590 121.031 120.400 0.067 0.000 2.350 48 D HA -0.023 4.617 4.640 0.000 0.000 0.216 48 D C 1.065 177.377 176.300 0.020 0.000 0.968 48 D CA 0.789 54.824 54.000 0.059 0.000 0.894 48 D CB 0.039 40.869 40.800 0.051 0.000 0.909 48 D HN 0.319 nan 8.370 nan 0.000 0.520 49 K N -0.183 120.184 120.400 -0.056 0.000 2.478 49 K HA 0.318 4.638 4.320 0.000 0.000 0.205 49 K C 1.093 177.586 176.600 -0.179 0.000 1.033 49 K CA -0.124 56.106 56.287 -0.094 0.000 1.091 49 K CB 1.384 33.797 32.500 -0.145 0.000 0.844 49 K HN -0.053 nan 8.250 nan 0.000 0.507 50 A N 0.120 122.797 122.820 -0.238 0.000 1.935 50 A HA 0.076 4.396 4.320 0.000 0.000 0.214 50 A C 0.382 177.820 177.584 -0.243 0.000 1.178 50 A CA 0.808 52.622 52.037 -0.373 0.000 0.640 50 A CB -0.056 18.372 19.000 -0.953 0.000 0.825 50 A HN 0.181 nan 8.150 nan 0.000 0.447 51 Y N -0.576 119.719 120.300 -0.009 0.000 2.420 51 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 51 Y C 0.560 176.439 175.900 -0.035 0.000 1.094 51 Y CA -1.233 56.818 58.100 -0.082 0.000 1.126 51 Y CB 1.265 39.651 38.460 -0.124 0.000 1.217 51 Y HN 0.134 nan 8.280 nan 0.000 0.462 52 V N 0.698 120.659 119.914 0.079 0.000 2.928 52 V HA 0.390 4.510 4.120 0.000 0.000 0.307 52 V C 0.049 176.191 176.094 0.080 0.000 1.105 52 V CA -0.279 62.039 62.300 0.031 0.000 1.223 52 V CB 0.154 31.895 31.823 -0.136 0.000 0.930 52 V HN 0.830 nan 8.190 nan 0.000 0.499 53 S N 1.739 117.513 115.700 0.123 0.000 2.671 53 S HA 0.577 5.047 4.470 0.000 0.000 0.277 53 S C -0.148 174.557 174.600 0.174 0.000 1.165 53 S CA -0.743 57.533 58.200 0.127 0.000 0.822 53 S CB 1.993 65.254 63.200 0.102 0.000 1.150 53 S HN 0.726 nan 8.310 nan 0.000 0.479 54 N N 0.484 119.263 118.700 0.132 0.000 2.177 54 N HA 0.102 4.842 4.740 0.000 0.000 0.218 54 N C 1.141 176.668 175.510 0.029 0.000 1.182 54 N CA 0.484 53.604 53.050 0.116 0.000 0.882 54 N CB 0.200 38.741 38.487 0.090 0.000 1.052 54 N HN 0.854 nan 8.380 nan 0.000 0.519 55 E N 0.980 121.201 120.200 0.035 0.000 2.113 55 E HA -0.218 4.132 4.350 0.000 0.000 0.210 55 E C 1.108 177.651 176.600 -0.096 0.000 1.040 55 E CA 1.685 58.078 56.400 -0.012 0.000 0.847 55 E CB -0.448 29.265 29.700 0.021 0.000 0.755 55 E HN -0.001 nan 8.360 nan 0.000 0.459 56 S N 0.919 116.558 115.700 -0.101 0.000 2.447 56 S HA 0.004 4.474 4.470 0.000 0.000 0.233 56 S C 2.017 176.104 174.600 -0.854 0.000 1.006 56 S CA 0.686 58.707 58.200 -0.299 0.000 0.957 56 S CB -0.175 62.955 63.200 -0.117 0.000 0.773 56 S HN 0.511 nan 8.310 nan 0.000 0.507 57 A N 1.333 123.639 122.820 -0.858 0.000 2.125 57 A HA -0.002 4.318 4.320 0.000 0.000 0.219 57 A C 1.889 179.117 177.584 -0.593 0.000 1.156 57 A CA 0.722 52.098 52.037 -1.100 0.000 0.671 57 A CB -0.693 18.049 19.000 -0.429 0.000 0.794 57 A HN 0.570 nan 8.150 nan 0.000 0.459 58 I N -0.985 119.364 120.570 -0.370 0.000 2.567 58 I HA -0.225 3.945 4.170 0.000 0.000 0.257 58 I C 2.044 178.068 176.117 -0.155 0.000 1.184 58 I CA 1.154 62.340 61.300 -0.189 0.000 1.451 58 I CB -0.050 37.877 38.000 -0.121 0.000 1.089 58 I HN 0.306 nan 8.210 nan 0.000 0.441 59 R N -0.355 120.006 120.500 -0.232 0.000 2.300 59 R HA 0.114 4.454 4.340 0.000 0.000 0.199 59 R C -0.087 176.304 176.300 0.151 0.000 0.920 59 R CA -0.130 55.939 56.100 -0.052 0.000 1.046 59 R CB 0.128 30.414 30.300 -0.023 0.000 0.984 59 R HN 0.120 nan 8.270 nan 0.000 0.493 60 F N -0.054 119.834 119.950 -0.104 0.000 2.380 60 F HA 0.446 4.973 4.527 0.000 0.000 0.321 60 F C 1.504 177.259 175.800 -0.076 0.000 1.103 60 F CA -1.640 56.292 58.000 -0.113 0.000 1.067 60 F CB -0.007 38.896 39.000 -0.162 0.000 1.265 60 F HN -0.086 nan 8.300 nan 0.000 0.517 61 G N -0.384 108.495 108.800 0.131 0.000 2.773 61 G HA2 0.225 4.185 3.960 0.000 0.000 0.186 61 G HA3 0.225 4.185 3.960 0.000 0.000 0.186 61 G C -0.378 174.553 174.900 0.051 0.000 1.411 61 G CA -0.494 44.636 45.100 0.051 0.000 1.054 61 G HN 0.450 nan 8.290 nan 0.000 0.579 62 S N 0.567 116.275 115.700 0.013 0.000 3.456 62 S HA 0.214 4.684 4.470 0.000 0.000 0.229 62 S C 0.730 175.322 174.600 -0.014 0.000 1.416 62 S CA -0.078 58.128 58.200 0.010 0.000 1.197 62 S CB -0.360 62.841 63.200 0.002 0.000 1.201 62 S HN 0.858 nan 8.310 nan 0.000 0.479 63 V N -1.135 118.759 119.914 -0.032 0.000 2.909 63 V HA 0.294 4.414 4.120 0.000 0.000 0.362 63 V C 1.159 177.198 176.094 -0.092 0.000 1.356 63 V CA -0.115 62.120 62.300 -0.107 0.000 1.195 63 V CB -0.266 31.417 31.823 -0.233 0.000 1.256 63 V HN 0.485 nan 8.190 nan 0.000 0.567 64 S N -1.300 114.434 115.700 0.058 0.000 2.561 64 S HA 0.033 4.503 4.470 0.000 0.000 0.225 64 S C 0.912 175.527 174.600 0.025 0.000 0.977 64 S CA 0.278 58.564 58.200 0.143 0.000 0.926 64 S CB -0.914 62.383 63.200 0.161 0.000 0.769 64 S HN 0.627 nan 8.310 nan 0.000 0.533 65 C N 2.582 121.875 119.300 -0.012 0.000 2.419 65 C HA 0.133 4.593 4.460 0.000 0.000 0.398 65 C C 1.444 176.392 174.990 -0.070 0.000 1.498 65 C CA -0.002 58.995 59.018 -0.036 0.000 1.494 65 C CB -2.067 25.662 27.740 -0.018 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.396 123.530 121.223 -0.148 0.000 3.843 66 L HA -0.240 4.100 4.340 0.000 0.000 0.411 66 L C -0.276 176.422 176.870 -0.286 0.000 1.205 66 L CA 0.430 55.165 54.840 -0.175 0.000 0.945 66 L CB -1.547 40.508 42.059 -0.007 0.000 1.929 66 L HN 0.841 nan 8.230 nan 0.000 0.934 67 Y N 0.165 120.114 120.300 -0.585 0.000 2.341 67 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 67 Y C -0.544 174.989 175.900 -0.611 0.000 0.965 67 Y CA -0.810 57.082 58.100 -0.347 0.000 1.108 67 Y CB 1.020 39.466 38.460 -0.023 0.000 1.180 67 Y HN 0.035 nan 8.280 nan 0.000 0.458 68 Y N 3.375 123.370 120.300 -0.509 0.000 2.513 68 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 68 Y C -0.489 175.154 175.900 -0.428 0.000 1.055 68 Y CA -1.437 56.508 58.100 -0.258 0.000 1.020 68 Y CB 1.477 39.857 38.460 -0.134 0.000 1.301 68 Y HN 0.533 nan 8.280 nan 0.000 0.453 69 D N 1.886 122.294 120.400 0.013 0.000 2.329 69 D HA 0.164 4.804 4.640 0.000 0.000 0.246 69 D C -0.032 176.307 176.300 0.066 0.000 1.111 69 D CA 0.222 54.245 54.000 0.037 0.000 0.941 69 D CB 0.777 41.661 40.800 0.140 0.000 1.169 69 D HN 0.693 nan 8.370 nan 0.000 0.441 70 N N 0.217 118.974 118.700 0.095 0.000 2.925 70 N HA -0.182 4.558 4.740 0.000 0.000 0.244 70 N C 0.901 176.509 175.510 0.164 0.000 1.000 70 N CA 0.566 53.709 53.050 0.155 0.000 0.895 70 N CB -0.818 37.753 38.487 0.140 0.000 1.119 70 N HN 0.461 nan 8.380 nan 0.000 0.569 71 R N -0.739 119.768 120.500 0.013 0.000 2.075 71 R HA 0.058 4.398 4.340 0.000 0.000 0.226 71 R C 0.096 176.336 176.300 -0.100 0.000 1.114 71 R CA 0.788 56.805 56.100 -0.139 0.000 0.972 71 R CB -0.025 30.110 30.300 -0.276 0.000 0.869 71 R HN 0.152 nan 8.270 nan 0.000 0.437 72 Y N -0.263 120.070 120.300 0.056 0.000 2.377 72 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 72 Y C 0.251 176.317 175.900 0.277 0.000 1.108 72 Y CA -0.338 57.816 58.100 0.091 0.000 1.308 72 Y CB 0.319 38.814 38.460 0.058 0.000 1.216 72 Y HN -0.016 nan 8.280 nan 0.000 0.518 73 W N 0.465 121.823 121.300 0.097 0.000 2.869 73 W HA 0.479 5.139 4.660 0.000 0.000 0.345 73 W C -0.440 175.993 176.519 -0.144 0.000 1.191 73 W CA -1.358 55.953 57.345 -0.057 0.000 1.104 73 W CB 0.605 30.027 29.460 -0.064 0.000 1.471 73 W HN 0.154 nan 8.180 nan 0.000 0.612 74 T N 2.501 116.938 114.554 -0.194 0.000 2.806 74 T HA 0.305 4.655 4.350 0.000 0.000 0.290 74 T C 0.098 174.654 174.700 -0.240 0.000 0.966 74 T CA -0.520 61.336 62.100 -0.407 0.000 1.060 74 T CB 0.497 68.800 68.868 -0.941 0.000 0.927 74 T HN 0.252 nan 8.240 nan 0.000 0.485 75 M N 4.209 123.809 119.600 0.000 0.000 2.228 75 M HA 0.202 4.682 4.480 0.000 0.000 0.351 75 M C -0.503 176.033 176.300 0.394 0.000 1.233 75 M CA -0.424 54.990 55.300 0.191 0.000 1.129 75 M CB 0.580 33.260 32.600 0.134 0.000 1.604 75 M HN 0.721 nan 8.290 nan 0.000 0.457 76 W N 8.633 130.122 121.300 0.315 0.000 2.342 76 W HA 0.224 4.884 4.660 0.000 0.000 0.310 76 W C -0.222 176.403 176.519 0.177 0.000 1.128 76 W CA -0.340 57.197 57.345 0.321 0.000 1.322 76 W CB 0.517 30.113 29.460 0.227 0.000 1.251 76 W HN 0.912 nan 8.180 nan 0.000 0.439 77 K N 1.864 122.039 120.400 -0.375 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.357 176.194 176.600 -0.082 0.000 1.167 77 K CA 1.486 57.567 56.287 -0.343 0.000 0.330 77 K CB -1.348 30.844 32.500 -0.513 0.000 0.663 77 K HN 0.543 nan 8.250 nan 0.000 0.817 78 L N 0.761 121.960 121.223 -0.041 0.000 2.327 78 L HA 0.485 4.825 4.340 0.000 0.000 0.258 78 L C -2.465 174.392 176.870 -0.022 0.000 1.024 78 L CA -2.285 52.570 54.840 0.025 0.000 0.825 78 L CB 1.868 43.974 42.059 0.079 0.000 1.386 78 L HN 0.316 nan 8.230 nan 0.000 0.417 79 P HA 0.118 nan 4.420 nan 0.000 0.266 79 P C -0.554 176.441 177.300 -0.508 0.000 1.195 79 P CA 0.215 63.093 63.100 -0.371 0.000 0.768 79 P CB 0.340 31.606 31.700 -0.723 0.000 0.838 80 M N 3.037 122.476 119.600 -0.268 0.000 3.596 80 M HA 0.164 4.644 4.480 0.000 0.000 0.219 80 M C -0.406 175.840 176.300 -0.089 0.000 1.471 80 M CA -0.080 55.151 55.300 -0.115 0.000 1.644 80 M CB -0.977 31.618 32.600 -0.009 0.000 1.083 80 M HN 0.196 nan 8.290 nan 0.000 0.579 81 F N 1.047 121.054 119.950 0.095 0.000 2.608 81 F HA 0.205 4.732 4.527 0.000 0.000 0.380 81 F C 1.635 177.474 175.800 0.065 0.000 1.083 81 F CA 1.237 59.287 58.000 0.083 0.000 1.266 81 F CB -0.122 38.916 39.000 0.064 0.000 1.076 81 F HN 0.768 nan 8.300 nan 0.000 0.574 82 G N 1.162 110.108 108.800 0.243 0.000 2.184 82 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 82 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 82 G C 0.382 175.341 174.900 0.098 0.000 0.975 82 G CA -0.156 45.032 45.100 0.147 0.000 0.642 82 G HN 0.952 nan 8.290 nan 0.000 0.536 83 C N 1.380 120.735 119.300 0.092 0.000 2.633 83 C HA 0.608 5.068 4.460 0.000 0.000 0.415 83 C C 1.661 176.680 174.990 0.049 0.000 1.393 83 C CA 0.450 59.506 59.018 0.064 0.000 1.700 83 C CB -0.456 27.317 27.740 0.056 0.000 2.541 83 C HN 0.513 nan 8.230 nan 0.000 0.603 84 R N 2.277 122.800 120.500 0.038 0.000 2.572 84 R HA 0.207 4.547 4.340 0.000 0.000 0.370 84 R C -0.895 175.418 176.300 0.021 0.000 1.005 84 R CA -0.184 55.929 56.100 0.022 0.000 1.146 84 R CB 0.265 30.574 30.300 0.015 0.000 1.390 84 R HN 0.733 nan 8.270 nan 0.000 0.553 85 D N 1.281 121.699 120.400 0.030 0.000 2.462 85 D HA 0.181 4.821 4.640 0.000 0.000 0.245 85 D C -1.510 174.812 176.300 0.036 0.000 1.122 85 D CA -2.423 51.595 54.000 0.030 0.000 0.864 85 D CB 1.744 42.562 40.800 0.030 0.000 1.098 85 D HN -0.182 nan 8.370 nan 0.000 0.541 86 P HA -0.193 nan 4.420 nan 0.000 0.219 86 P C 1.527 178.854 177.300 0.045 0.000 1.146 86 P CA 0.825 63.953 63.100 0.047 0.000 0.808 86 P CB 0.185 31.914 31.700 0.048 0.000 0.779 87 M N -0.305 119.318 119.600 0.037 0.000 2.159 87 M HA -0.128 4.352 4.480 0.000 0.000 0.263 87 M C 2.278 178.601 176.300 0.038 0.000 1.063 87 M CA 1.575 56.896 55.300 0.034 0.000 1.110 87 M CB -1.540 31.077 32.600 0.028 0.000 1.374 87 M HN 0.115 nan 8.290 nan 0.000 0.411 88 Q N -0.480 119.346 119.800 0.043 0.000 2.079 88 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 88 Q C 2.223 178.258 176.000 0.058 0.000 0.974 88 Q CA 1.364 57.197 55.803 0.051 0.000 0.840 88 Q CB -0.143 28.627 28.738 0.053 0.000 0.898 88 Q HN 0.353 nan 8.270 nan 0.000 0.430 89 V N 1.346 121.293 119.914 0.055 0.000 2.295 89 V HA -0.272 3.848 4.120 0.000 0.000 0.246 89 V C 2.249 178.368 176.094 0.043 0.000 1.049 89 V CA 1.575 63.907 62.300 0.054 0.000 1.024 89 V CB -0.599 31.257 31.823 0.054 0.000 0.648 89 V HN 0.345 nan 8.190 nan 0.000 0.447 90 L N -0.640 120.607 121.223 0.040 0.000 2.046 90 L HA -0.173 4.167 4.340 0.000 0.000 0.208 90 L C 2.803 179.683 176.870 0.015 0.000 1.077 90 L CA 1.626 56.483 54.840 0.027 0.000 0.747 90 L CB -0.651 41.426 42.059 0.030 0.000 0.896 90 L HN 0.237 nan 8.230 nan 0.000 0.432 91 R N -0.297 120.220 120.500 0.029 0.000 2.092 91 R HA -0.129 4.211 4.340 0.000 0.000 0.231 91 R C 2.212 178.536 176.300 0.039 0.000 1.119 91 R CA 0.889 57.007 56.100 0.030 0.000 0.970 91 R CB -0.136 30.190 30.300 0.043 0.000 0.864 91 R HN 0.322 nan 8.270 nan 0.000 0.440 92 E N 0.803 121.043 120.200 0.066 0.000 2.106 92 E HA -0.124 4.226 4.350 0.000 0.000 0.192 92 E C 2.012 178.574 176.600 -0.063 0.000 0.984 92 E CA 0.881 57.350 56.400 0.116 0.000 0.806 92 E CB -0.119 29.701 29.700 0.200 0.000 0.750 92 E HN 0.375 nan 8.360 nan 0.000 0.458 93 I N 0.437 120.959 120.570 -0.080 0.000 2.208 93 I HA -0.256 3.914 4.170 0.000 0.000 0.245 93 I C 2.335 178.333 176.117 -0.198 0.000 1.097 93 I CA 0.751 61.956 61.300 -0.158 0.000 1.363 93 I CB -0.294 37.655 38.000 -0.086 0.000 1.051 93 I HN -0.051 nan 8.210 nan 0.000 0.413 94 V N 1.061 120.902 119.914 -0.121 0.000 2.295 94 V HA -0.301 3.819 4.120 0.000 0.000 0.246 94 V C 2.756 178.755 176.094 -0.159 0.000 1.049 94 V CA 2.040 64.272 62.300 -0.114 0.000 1.024 94 V CB -1.074 30.717 31.823 -0.055 0.000 0.648 94 V HN 0.497 nan 8.190 nan 0.000 0.447 95 A N -0.897 121.852 122.820 -0.119 0.000 1.883 95 A HA -0.320 4.000 4.320 0.000 0.000 0.217 95 A C 2.451 179.774 177.584 -0.436 0.000 1.186 95 A CA 2.325 54.315 52.037 -0.079 0.000 0.624 95 A CB -1.317 17.809 19.000 0.211 0.000 0.822 95 A HN 0.617 nan 8.150 nan 0.000 0.444 96 C N -0.164 118.549 119.300 -0.979 0.000 2.413 96 C HA -0.131 4.329 4.460 0.000 0.000 0.277 96 C C 3.245 177.762 174.990 -0.788 0.000 1.228 96 C CA 2.476 60.470 59.018 -1.707 0.000 1.731 96 C CB -1.500 25.221 27.740 -1.699 0.000 2.042 96 C HN 0.759 nan 8.230 nan 0.000 0.468 97 T N -1.197 113.067 114.554 -0.484 0.000 2.881 97 T HA -0.144 4.206 4.350 0.000 0.000 0.270 97 T C 1.673 176.231 174.700 -0.237 0.000 1.068 97 T CA 1.597 63.523 62.100 -0.290 0.000 1.131 97 T CB -0.490 68.252 68.868 -0.210 0.000 0.871 97 T HN 0.679 nan 8.240 nan 0.000 0.479 98 K N 1.103 121.359 120.400 -0.241 0.000 2.228 98 K HA 0.310 4.630 4.320 0.000 0.000 0.202 98 K C 2.719 179.181 176.600 -0.229 0.000 1.051 98 K CA 0.830 57.007 56.287 -0.183 0.000 0.960 98 K CB -0.238 32.183 32.500 -0.131 0.000 0.743 98 K HN 0.445 nan 8.250 nan 0.000 0.458 99 A N 0.809 123.443 122.820 -0.310 0.000 1.897 99 A HA -0.011 4.309 4.320 0.000 0.000 0.215 99 A C 0.555 177.666 177.584 -0.788 0.000 1.181 99 A CA 0.947 52.710 52.037 -0.457 0.000 0.620 99 A CB -0.022 18.805 19.000 -0.289 0.000 0.821 99 A HN 0.194 nan 8.150 nan 0.000 0.443 100 F N -0.386 119.388 119.950 -0.294 0.000 2.686 100 F HA 0.326 4.853 4.527 0.000 0.000 0.365 100 F C -1.768 173.911 175.800 -0.202 0.000 1.196 100 F CA -1.899 55.965 58.000 -0.225 0.000 1.198 100 F CB 1.606 40.439 39.000 -0.278 0.000 1.454 100 F HN 0.082 nan 8.300 nan 0.000 0.539 101 P HA -0.141 nan 4.420 nan 0.000 0.221 101 P C 0.616 177.871 177.300 -0.074 0.000 1.150 101 P CA 1.215 64.264 63.100 -0.085 0.000 0.800 101 P CB 0.433 32.080 31.700 -0.090 0.000 0.787 102 D N 0.067 120.450 120.400 -0.028 0.000 2.889 102 D HA 0.414 5.054 4.640 0.000 0.000 0.243 102 D C -0.425 175.857 176.300 -0.030 0.000 1.270 102 D CA -0.455 53.524 54.000 -0.035 0.000 0.838 102 D CB -0.536 40.265 40.800 0.002 0.000 1.040 102 D HN 0.064 nan 8.370 nan 0.000 0.480 103 A N -0.006 122.771 122.820 -0.072 0.000 2.556 103 A HA 0.560 4.880 4.320 0.000 0.000 0.294 103 A C -1.444 176.014 177.584 -0.210 0.000 1.091 103 A CA -0.744 51.248 52.037 -0.074 0.000 0.704 103 A CB 0.726 19.763 19.000 0.062 0.000 1.300 103 A HN 0.155 nan 8.150 nan 0.000 0.406 104 Y N -0.017 120.129 120.300 -0.256 0.000 2.309 104 Y HA 0.492 5.042 4.550 0.000 0.000 0.327 104 Y C 0.277 176.080 175.900 -0.162 0.000 1.172 104 Y CA 0.256 58.179 58.100 -0.295 0.000 1.280 104 Y CB 1.506 39.703 38.460 -0.438 0.000 1.234 104 Y HN 0.374 nan 8.280 nan 0.000 0.512 105 V N 4.340 124.331 119.914 0.128 0.000 2.686 105 V HA 0.572 4.692 4.120 0.000 0.000 0.306 105 V C -0.815 175.390 176.094 0.185 0.000 1.065 105 V CA -1.183 61.234 62.300 0.196 0.000 0.894 105 V CB 2.010 33.832 31.823 -0.001 0.000 1.004 105 V HN 0.791 nan 8.190 nan 0.000 0.424 106 R N 3.690 124.322 120.500 0.221 0.000 2.750 106 R HA 0.859 5.199 4.340 0.000 0.000 0.281 106 R C -1.694 174.521 176.300 -0.142 0.000 0.972 106 R CA -0.885 55.201 56.100 -0.022 0.000 0.912 106 R CB 2.376 32.617 30.300 -0.099 0.000 1.187 106 R HN 0.537 nan 8.270 nan 0.000 0.464 107 L N 3.254 124.254 121.223 -0.371 0.000 2.295 107 L HA 0.544 4.884 4.340 0.000 0.000 0.285 107 L C -0.605 176.011 176.870 -0.422 0.000 1.035 107 L CA -0.404 54.198 54.840 -0.397 0.000 0.806 107 L CB 1.726 43.457 42.059 -0.546 0.000 1.214 107 L HN 0.673 nan 8.230 nan 0.000 0.426 108 V N 2.033 121.753 119.914 -0.324 0.000 3.141 108 V HA 1.071 5.191 4.120 0.000 0.000 0.312 108 V C -0.634 175.201 176.094 -0.432 0.000 1.157 108 V CA -0.281 61.783 62.300 -0.394 0.000 1.041 108 V CB 1.390 32.921 31.823 -0.487 0.000 1.071 108 V HN 1.175 nan 8.190 nan 0.000 0.441 109 A N 1.158 123.668 122.820 -0.515 0.000 2.488 109 A HA 0.902 5.222 4.320 0.000 0.000 0.298 109 A C -1.494 175.772 177.584 -0.531 0.000 1.044 109 A CA -0.390 51.407 52.037 -0.401 0.000 0.693 109 A CB 1.358 20.319 19.000 -0.064 0.000 1.272 109 A HN 0.823 nan 8.150 nan 0.000 0.402 110 F N 1.140 121.061 119.950 -0.050 0.000 2.458 110 F HA 0.507 5.034 4.527 0.000 0.000 0.330 110 F C 0.303 176.081 175.800 -0.037 0.000 1.082 110 F CA -0.642 57.316 58.000 -0.070 0.000 0.995 110 F CB 1.799 40.797 39.000 -0.005 0.000 1.170 110 F HN 0.550 nan 8.300 nan 0.000 0.478 111 D N 2.119 122.582 120.400 0.105 0.000 2.381 111 D HA 0.075 4.715 4.640 0.000 0.000 0.235 111 D C 0.416 176.809 176.300 0.156 0.000 1.068 111 D CA -0.284 53.785 54.000 0.115 0.000 0.832 111 D CB 0.853 41.615 40.800 -0.063 0.000 1.101 111 D HN 0.652 nan 8.370 nan 0.000 0.515 112 N N 3.376 122.191 118.700 0.191 0.000 2.467 112 N HA -0.129 4.611 4.740 0.000 0.000 0.184 112 N C 0.752 176.318 175.510 0.094 0.000 1.106 112 N CA 0.470 53.600 53.050 0.134 0.000 0.892 112 N CB 0.288 38.864 38.487 0.148 0.000 0.969 112 N HN 0.376 nan 8.380 nan 0.000 0.454 113 Q N 1.113 120.977 119.800 0.107 0.000 2.089 113 Q HA 0.112 4.452 4.340 0.000 0.000 0.195 113 Q C 1.325 177.360 176.000 0.059 0.000 0.963 113 Q CA 1.087 56.938 55.803 0.081 0.000 0.834 113 Q CB -0.014 28.783 28.738 0.097 0.000 0.906 113 Q HN 0.511 nan 8.270 nan 0.000 0.452 114 K N 0.759 121.194 120.400 0.058 0.000 2.393 114 K HA 0.027 4.347 4.320 0.000 0.000 0.193 114 K C 0.026 176.641 176.600 0.025 0.000 1.026 114 K CA -0.126 56.182 56.287 0.034 0.000 1.064 114 K CB 0.303 32.817 32.500 0.023 0.000 0.833 114 K HN 0.191 nan 8.250 nan 0.000 0.521 115 Q N 1.288 121.110 119.800 0.036 0.000 2.448 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.356 115 Q C -1.544 174.469 176.000 0.022 0.000 1.430 115 Q CA 0.155 55.973 55.803 0.025 0.000 1.011 115 Q CB -0.882 27.860 28.738 0.007 0.000 1.203 115 Q HN 0.126 nan 8.270 nan 0.000 0.351 116 V N 1.481 121.424 119.914 0.049 0.000 3.167 116 V HA 0.286 4.406 4.120 0.000 0.000 0.293 116 V C -1.232 174.932 176.094 0.117 0.000 1.379 116 V CA -0.477 61.859 62.300 0.060 0.000 1.019 116 V CB 2.193 34.017 31.823 0.001 0.000 1.115 116 V HN 0.529 nan 8.190 nan 0.000 0.442 117 Q N 2.464 122.358 119.800 0.156 0.000 2.289 117 Q HA 0.239 4.579 4.340 0.000 0.000 0.273 117 Q C 0.497 176.392 176.000 -0.174 0.000 1.029 117 Q CA 0.169 55.989 55.803 0.028 0.000 0.896 117 Q CB 0.983 29.700 28.738 -0.036 0.000 1.182 117 Q HN 0.748 nan 8.270 nan 0.000 0.385 118 I N 1.362 121.717 120.570 -0.357 0.000 3.860 118 I HA 0.223 4.393 4.170 0.000 0.000 0.319 118 I C -0.246 175.614 176.117 -0.429 0.000 1.279 118 I CA -0.017 60.979 61.300 -0.506 0.000 1.220 118 I CB -0.057 37.325 38.000 -1.030 0.000 1.027 118 I HN 0.590 nan 8.210 nan 0.000 0.428 119 M N -0.574 118.834 119.600 -0.319 0.000 2.833 119 M HA 0.903 5.383 4.480 0.000 0.000 0.270 119 M C -0.582 175.637 176.300 -0.135 0.000 1.209 119 M CA -0.561 54.649 55.300 -0.149 0.000 0.826 119 M CB 1.288 33.901 32.600 0.021 0.000 1.657 119 M HN 0.133 nan 8.290 nan 0.000 0.492 120 G N 0.733 109.520 108.800 -0.022 0.000 2.386 120 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 120 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 120 G C -2.012 172.942 174.900 0.089 0.000 1.629 120 G CA -0.419 44.629 45.100 -0.087 0.000 0.917 120 G HN 2.010 nan 8.290 nan 0.000 0.676 121 F N -0.585 119.354 119.950 -0.017 0.000 2.741 121 F HA 0.776 5.303 4.527 0.000 0.000 0.311 121 F C -1.278 174.551 175.800 0.050 0.000 1.149 121 F CA -1.612 56.421 58.000 0.055 0.000 0.930 121 F CB 1.167 40.316 39.000 0.247 0.000 1.312 121 F HN 0.606 nan 8.300 nan 0.000 0.450 122 L N 2.475 123.832 121.223 0.224 0.000 2.416 122 L HA 0.510 4.850 4.340 0.000 0.000 0.272 122 L C 0.637 177.570 176.870 0.105 0.000 1.161 122 L CA 0.133 55.005 54.840 0.053 0.000 0.845 122 L CB 1.562 43.576 42.059 -0.075 0.000 1.119 122 L HN 0.803 nan 8.230 nan 0.000 0.464 123 V N 0.924 120.830 119.914 -0.013 0.000 3.635 123 V HA 0.364 4.484 4.120 0.000 0.000 0.266 123 V C 0.262 176.320 176.094 -0.060 0.000 1.316 123 V CA 0.054 62.358 62.300 0.007 0.000 1.060 123 V CB -0.308 31.485 31.823 -0.050 0.000 0.820 123 V HN 0.841 nan 8.190 nan 0.000 0.447 124 Q N 0.915 120.647 119.800 -0.114 0.000 2.353 124 Q HA 0.542 4.882 4.340 0.000 0.000 0.275 124 Q C -1.369 174.438 176.000 -0.323 0.000 1.029 124 Q CA -0.686 55.002 55.803 -0.191 0.000 0.848 124 Q CB 2.883 31.517 28.738 -0.172 0.000 1.390 124 Q HN 0.535 nan 8.270 nan 0.000 0.401 125 R N 3.973 124.204 120.500 -0.449 0.000 2.575 125 R HA 0.541 4.881 4.340 0.000 0.000 0.293 125 R C -2.597 173.324 176.300 -0.630 0.000 0.983 125 R CA -1.757 53.886 56.100 -0.762 0.000 0.887 125 R CB 1.674 31.516 30.300 -0.763 0.000 1.184 125 R HN 0.437 nan 8.270 nan 0.000 0.445 126 P HA -0.035 nan 4.420 nan 0.000 0.264 126 P C -0.260 176.927 177.300 -0.188 0.000 1.183 126 P CA -0.113 62.766 63.100 -0.368 0.000 0.763 126 P CB 0.750 32.255 31.700 -0.325 0.000 0.807 127 K N 1.827 122.175 120.400 -0.087 0.000 2.211 127 K HA -0.089 4.231 4.320 0.000 0.000 0.204 127 K C 1.810 178.471 176.600 0.102 0.000 1.047 127 K CA 1.734 58.036 56.287 0.025 0.000 0.935 127 K CB -0.725 31.782 32.500 0.011 0.000 0.728 127 K HN 0.616 nan 8.250 nan 0.000 0.452 128 S N 0.267 116.005 115.700 0.063 0.000 2.561 128 S HA 0.126 4.596 4.470 0.000 0.000 0.225 128 S C 0.952 175.650 174.600 0.162 0.000 0.977 128 S CA 0.015 58.269 58.200 0.090 0.000 0.926 128 S CB -0.155 63.078 63.200 0.056 0.000 0.769 128 S HN 0.216 nan 8.310 nan 0.000 0.533 129 A N 1.783 124.754 122.820 0.250 0.000 2.511 129 A HA 0.522 4.842 4.320 0.000 0.000 0.242 129 A C 0.930 178.804 177.584 0.483 0.000 1.069 129 A CA -0.399 51.892 52.037 0.423 0.000 0.763 129 A CB 0.205 19.484 19.000 0.465 0.000 1.001 129 A HN 0.356 nan 8.150 nan 0.000 0.498 130 R N 1.158 121.833 120.500 0.291 0.000 2.592 130 R HA 0.076 4.416 4.340 0.000 0.000 0.439 130 R C -0.640 175.698 176.300 0.062 0.000 0.995 130 R CA 0.248 56.371 56.100 0.038 0.000 1.141 130 R CB 0.451 30.751 30.300 -0.001 0.000 1.495 130 R HN 0.893 nan 8.270 nan 0.000 0.579 131 D N -0.763 119.806 120.400 0.281 0.000 2.388 131 D HA 0.003 4.643 4.640 0.000 0.000 0.221 131 D C 0.432 176.921 176.300 0.316 0.000 1.133 131 D CA -0.384 53.759 54.000 0.238 0.000 0.831 131 D CB -0.197 40.764 40.800 0.268 0.000 0.962 131 D HN 0.189 nan 8.370 nan 0.000 0.502 132 W N 0.230 121.582 121.300 0.088 0.000 2.975 132 W HA 0.664 5.324 4.660 0.000 0.000 0.342 132 W C -1.225 175.297 176.519 0.005 0.000 1.168 132 W CA -0.909 56.478 57.345 0.070 0.000 1.141 132 W CB 1.046 30.596 29.460 0.149 0.000 1.445 132 W HN -0.364 nan 8.180 nan 0.000 0.560 133 Q N 2.978 122.724 119.800 -0.089 0.000 2.342 133 Q HA 0.452 4.792 4.340 0.000 0.000 0.267 133 Q C -2.241 173.710 176.000 -0.081 0.000 1.038 133 Q CA -2.073 53.578 55.803 -0.252 0.000 0.832 133 Q CB 1.958 30.567 28.738 -0.216 0.000 1.323 133 Q HN 0.344 nan 8.270 nan 0.000 0.448 134 P HA 0.095 nan 4.420 nan 0.000 0.274 134 P C 0.048 177.343 177.300 -0.007 0.000 1.237 134 P CA 0.054 63.164 63.100 0.016 0.000 0.793 134 P CB 0.776 32.456 31.700 -0.033 0.000 0.977 135 A N 3.103 125.945 122.820 0.037 0.000 1.915 135 A HA -0.264 4.056 4.320 0.000 0.000 0.220 135 A C 1.710 179.285 177.584 -0.015 0.000 1.198 135 A CA 2.457 54.508 52.037 0.024 0.000 0.647 135 A CB -1.912 17.119 19.000 0.052 0.000 0.825 135 A HN 0.832 nan 8.150 nan 0.000 0.456 136 N N -2.430 116.258 118.700 -0.021 0.000 2.434 136 N HA 0.017 4.757 4.740 0.000 0.000 0.196 136 N C 0.527 175.995 175.510 -0.071 0.000 1.183 136 N CA 0.219 53.250 53.050 -0.032 0.000 0.849 136 N CB 0.179 38.655 38.487 -0.019 0.000 0.992 136 N HN 0.189 nan 8.380 nan 0.000 0.460 137 K N 0.426 120.757 120.400 -0.115 0.000 2.501 137 K HA 0.187 4.507 4.320 0.000 0.000 0.204 137 K C 0.887 177.335 176.600 -0.253 0.000 1.067 137 K CA -0.134 56.059 56.287 -0.157 0.000 1.060 137 K CB 0.592 32.999 32.500 -0.154 0.000 0.873 137 K HN 0.216 nan 8.250 nan 0.000 0.540 138 R N 0.924 121.224 120.500 -0.334 0.000 2.236 138 R HA 0.013 4.353 4.340 0.000 0.000 0.208 138 R C 0.670 176.470 176.300 -0.834 0.000 1.036 138 R CA 0.597 56.288 56.100 -0.681 0.000 1.001 138 R CB 0.227 30.027 30.300 -0.832 0.000 0.896 138 R HN 0.065 nan 8.270 nan 0.000 0.464 139 S N -0.679 114.783 115.700 -0.398 0.000 2.549 139 S HA 0.603 5.073 4.470 0.000 0.000 0.280 139 S C -0.292 174.251 174.600 -0.095 0.000 1.109 139 S CA -0.977 57.114 58.200 -0.181 0.000 0.905 139 S CB 2.164 65.398 63.200 0.057 0.000 1.081 139 S HN -0.017 nan 8.310 nan 0.000 0.477 140 V N 0.000 119.884 119.914 -0.050 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556