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 2v63_1_M DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 32.654 32.600 0.091 0.000 1.302 3 V N 1.623 121.594 119.914 0.095 0.000 2.370 3 V HA 0.366 4.486 4.120 0.000 0.000 0.283 3 V C -0.447 175.741 176.094 0.158 0.000 1.023 3 V CA -0.569 61.803 62.300 0.120 0.000 0.857 3 V CB 1.928 33.792 31.823 0.069 0.000 0.985 3 V HN 0.858 nan 8.190 nan 0.000 0.443 4 W N 4.399 125.711 121.300 0.020 0.000 2.368 4 W HA 0.133 4.793 4.660 0.000 0.000 0.316 4 W C 0.530 177.058 176.519 0.016 0.000 1.375 4 W CA 0.132 57.493 57.345 0.026 0.000 1.261 4 W CB 1.143 30.628 29.460 0.042 0.000 1.298 4 W HN 0.606 nan 8.180 nan 0.000 0.539 5 T N 8.046 122.412 114.554 -0.314 0.000 2.870 5 T HA 0.113 4.463 4.350 0.000 0.000 0.300 5 T C -1.046 173.588 174.700 -0.109 0.000 0.989 5 T CA -1.237 60.752 62.100 -0.184 0.000 1.139 5 T CB 1.275 70.010 68.868 -0.221 0.000 0.920 5 T HN 0.380 nan 8.240 nan 0.000 0.537 6 P HA 0.160 nan 4.420 nan 0.000 0.251 6 P C -0.189 177.101 177.300 -0.017 0.000 1.223 6 P CA 0.041 63.156 63.100 0.025 0.000 0.796 6 P CB 0.225 31.951 31.700 0.042 0.000 1.068 7 V N 1.317 121.201 119.914 -0.050 0.000 2.407 7 V HA 0.211 4.331 4.120 0.000 0.000 0.278 7 V C 0.457 176.508 176.094 -0.072 0.000 1.037 7 V CA -0.607 61.661 62.300 -0.053 0.000 0.900 7 V CB -0.327 31.464 31.823 -0.053 0.000 0.983 7 V HN 0.158 nan 8.190 nan 0.000 0.459 8 N N 3.630 122.297 118.700 -0.055 0.000 2.705 8 N HA -0.238 4.502 4.740 0.000 0.000 0.255 8 N C 0.320 175.799 175.510 -0.052 0.000 1.008 8 N CA 0.890 53.910 53.050 -0.050 0.000 0.742 8 N CB -0.813 37.631 38.487 -0.071 0.000 0.906 8 N HN 0.885 nan 8.380 nan 0.000 0.541 9 N N 0.101 118.779 118.700 -0.037 0.000 2.553 9 N HA 0.048 4.788 4.740 0.000 0.000 0.298 9 N C -0.854 174.676 175.510 0.033 0.000 1.596 9 N CA -0.388 52.640 53.050 -0.036 0.000 0.910 9 N CB 0.383 38.796 38.487 -0.124 0.000 1.336 9 N HN 0.145 nan 8.380 nan 0.000 0.497 10 K N 0.891 121.329 120.400 0.063 0.000 2.326 10 K HA 0.172 4.493 4.320 0.000 0.000 0.275 10 K C 0.188 176.893 176.600 0.175 0.000 1.018 10 K CA 0.157 56.468 56.287 0.040 0.000 0.962 10 K CB 0.980 33.401 32.500 -0.131 0.000 0.953 10 K HN 0.177 nan 8.250 nan 0.000 0.475 11 M N 1.389 121.076 119.600 0.145 0.000 2.811 11 M HA 0.352 4.832 4.480 0.000 0.000 0.303 11 M C -0.160 176.266 176.300 0.209 0.000 1.227 11 M CA -0.467 54.943 55.300 0.184 0.000 0.874 11 M CB 0.581 33.274 32.600 0.155 0.000 1.681 11 M HN 0.527 nan 8.290 nan 0.000 0.500 12 F N 0.618 120.671 119.950 0.172 0.000 2.677 12 F HA 0.198 4.725 4.527 0.000 0.000 0.388 12 F C 0.384 176.228 175.800 0.073 0.000 1.400 12 F CA -0.013 58.061 58.000 0.123 0.000 1.162 12 F CB 0.451 39.519 39.000 0.113 0.000 1.135 12 F HN 0.555 nan 8.300 nan 0.000 0.516 13 E N -0.930 119.365 120.200 0.158 0.000 3.365 13 E HA -0.255 4.095 4.350 0.000 0.000 0.286 13 E C 0.034 176.695 176.600 0.101 0.000 1.466 13 E CA 1.213 57.663 56.400 0.084 0.000 1.995 13 E CB -1.088 28.599 29.700 -0.021 0.000 1.981 13 E HN 0.171 nan 8.360 nan 0.000 0.495 14 T N 1.025 115.556 114.554 -0.038 0.000 2.871 14 T HA 0.211 4.561 4.350 0.000 0.000 0.296 14 T C 0.915 175.533 174.700 -0.137 0.000 0.998 14 T CA 1.278 63.237 62.100 -0.235 0.000 1.162 14 T CB -0.553 68.021 68.868 -0.491 0.000 0.947 14 T HN 0.446 nan 8.240 nan 0.000 0.536 15 F N 0.403 120.428 119.950 0.125 0.000 2.544 15 F HA -0.304 4.223 4.527 0.000 0.000 0.389 15 F C 1.919 177.807 175.800 0.147 0.000 0.588 15 F CA 0.320 58.374 58.000 0.090 0.000 1.461 15 F CB -2.112 36.869 39.000 -0.032 0.000 1.995 15 F HN 0.567 nan 8.300 nan 0.000 0.282 16 S N -1.016 114.903 115.700 0.365 0.000 2.474 16 S HA -0.106 4.364 4.470 0.000 0.000 0.235 16 S C 0.937 175.655 174.600 0.196 0.000 0.997 16 S CA 1.014 59.382 58.200 0.279 0.000 0.949 16 S CB -0.241 63.123 63.200 0.275 0.000 0.766 16 S HN 0.505 nan 8.310 nan 0.000 0.517 17 Y N 1.039 121.459 120.300 0.201 0.000 2.457 17 Y HA 0.393 4.943 4.550 0.000 0.000 0.263 17 Y C 0.740 176.741 175.900 0.167 0.000 1.164 17 Y CA -0.302 57.918 58.100 0.201 0.000 1.274 17 Y CB -0.100 38.460 38.460 0.166 0.000 1.097 17 Y HN 0.139 nan 8.280 nan 0.000 0.523 18 L N 0.374 121.751 121.223 0.258 0.000 2.400 18 L HA 0.401 4.741 4.340 0.000 0.000 0.264 18 L C -2.018 174.910 176.870 0.096 0.000 1.061 18 L CA -2.290 52.639 54.840 0.149 0.000 0.799 18 L CB 0.334 42.447 42.059 0.090 0.000 1.240 18 L HN -0.158 nan 8.230 nan 0.000 0.461 19 P HA 0.118 nan 4.420 nan 0.000 0.267 19 P C -2.479 174.830 177.300 0.015 0.000 1.200 19 P CA -0.781 62.339 63.100 0.033 0.000 0.772 19 P CB -0.388 31.318 31.700 0.009 0.000 0.855 20 P HA 0.004 nan 4.420 nan 0.000 0.264 20 P C -0.273 177.011 177.300 -0.026 0.000 1.183 20 P CA 0.402 63.510 63.100 0.013 0.000 0.763 20 P CB 0.197 31.911 31.700 0.023 0.000 0.807 21 L N 2.703 123.896 121.223 -0.050 0.000 2.513 21 L HA 0.077 4.417 4.340 0.000 0.000 0.272 21 L C 1.466 178.301 176.870 -0.058 0.000 1.187 21 L CA -0.051 54.727 54.840 -0.103 0.000 0.895 21 L CB -0.223 41.735 42.059 -0.169 0.000 1.147 21 L HN 0.484 nan 8.230 nan 0.000 0.483 22 T N -1.771 112.743 114.554 -0.066 0.000 2.788 22 T HA 0.053 4.403 4.350 0.000 0.000 0.287 22 T C 0.857 175.538 174.700 -0.032 0.000 1.007 22 T CA -0.807 61.269 62.100 -0.041 0.000 1.005 22 T CB 1.073 69.916 68.868 -0.042 0.000 1.012 22 T HN 0.498 nan 8.240 nan 0.000 0.530 23 D N -0.075 120.315 120.400 -0.016 0.000 2.149 23 D HA -0.109 4.531 4.640 0.000 0.000 0.198 23 D C 1.843 178.139 176.300 -0.007 0.000 0.990 23 D CA 1.386 55.384 54.000 -0.004 0.000 0.839 23 D CB -0.199 40.600 40.800 -0.002 0.000 0.948 23 D HN 0.876 nan 8.370 nan 0.000 0.460 24 E N 0.349 120.537 120.200 -0.020 0.000 2.072 24 E HA -0.173 4.178 4.350 0.000 0.000 0.191 24 E C 1.923 178.498 176.600 -0.042 0.000 0.985 24 E CA 0.764 57.150 56.400 -0.024 0.000 0.801 24 E CB 0.140 29.823 29.700 -0.028 0.000 0.750 24 E HN 0.304 nan 8.360 nan 0.000 0.452 25 Q N 0.055 119.812 119.800 -0.071 0.000 2.119 25 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 25 Q C 2.289 178.211 176.000 -0.129 0.000 0.972 25 Q CA 1.223 56.949 55.803 -0.129 0.000 0.847 25 Q CB 0.006 28.636 28.738 -0.181 0.000 0.903 25 Q HN 0.398 nan 8.270 nan 0.000 0.433 26 I N 0.623 121.156 120.570 -0.062 0.000 2.179 26 I HA -0.272 3.898 4.170 0.000 0.000 0.242 26 I C 2.451 178.621 176.117 0.089 0.000 1.088 26 I CA 0.934 62.258 61.300 0.040 0.000 1.357 26 I CB -0.433 37.641 38.000 0.123 0.000 1.051 26 I HN 0.149 nan 8.210 nan 0.000 0.409 27 A N 0.854 123.705 122.820 0.051 0.000 1.917 27 A HA -0.252 4.068 4.320 0.000 0.000 0.219 27 A C 2.536 180.155 177.584 0.059 0.000 1.182 27 A CA 2.136 54.206 52.037 0.055 0.000 0.633 27 A CB -0.921 18.098 19.000 0.030 0.000 0.819 27 A HN 0.459 nan 8.150 nan 0.000 0.448 28 A N -1.253 121.581 122.820 0.023 0.000 1.902 28 A HA -0.184 4.136 4.320 0.000 0.000 0.217 28 A C 2.121 179.749 177.584 0.073 0.000 1.181 28 A CA 1.672 53.721 52.037 0.021 0.000 0.623 28 A CB -0.435 18.540 19.000 -0.041 0.000 0.818 28 A HN 0.528 nan 8.150 nan 0.000 0.443 29 Q N -0.283 119.563 119.800 0.076 0.000 2.079 29 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 29 Q C 2.337 178.529 176.000 0.319 0.000 0.974 29 Q CA 1.535 57.462 55.803 0.207 0.000 0.840 29 Q CB -0.821 28.031 28.738 0.190 0.000 0.898 29 Q HN 0.496 nan 8.270 nan 0.000 0.430 30 V N 2.002 122.068 119.914 0.252 0.000 2.343 30 V HA -0.237 3.884 4.120 0.000 0.000 0.247 30 V C 1.767 177.957 176.094 0.161 0.000 1.051 30 V CA 1.957 64.378 62.300 0.202 0.000 1.036 30 V CB -0.585 31.325 31.823 0.146 0.000 0.654 30 V HN 0.230 nan 8.190 nan 0.000 0.451 31 D N -0.993 119.490 120.400 0.138 0.000 2.149 31 D HA -0.215 4.426 4.640 0.000 0.000 0.198 31 D C 1.942 178.317 176.300 0.124 0.000 0.990 31 D CA 1.511 55.573 54.000 0.104 0.000 0.839 31 D CB -0.278 40.574 40.800 0.087 0.000 0.948 31 D HN 0.558 nan 8.370 nan 0.000 0.460 32 Y N 1.206 121.535 120.300 0.049 0.000 2.181 32 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 32 Y C 2.231 178.132 175.900 0.001 0.000 1.146 32 Y CA 0.957 59.078 58.100 0.035 0.000 1.164 32 Y CB -0.384 38.147 38.460 0.118 0.000 0.982 32 Y HN -0.079 nan 8.280 nan 0.000 0.515 33 I N -1.323 119.346 120.570 0.165 0.000 2.127 33 I HA -0.350 3.820 4.170 0.000 0.000 0.241 33 I C 2.244 178.317 176.117 -0.073 0.000 1.075 33 I CA 1.521 62.913 61.300 0.154 0.000 1.334 33 I CB -0.682 37.468 38.000 0.249 0.000 1.040 33 I HN 0.026 nan 8.210 nan 0.000 0.405 34 V N 0.989 120.884 119.914 -0.032 0.000 2.295 34 V HA -0.295 3.825 4.120 0.000 0.000 0.246 34 V C 2.697 178.694 176.094 -0.161 0.000 1.049 34 V CA 1.978 64.241 62.300 -0.062 0.000 1.024 34 V CB -1.052 30.767 31.823 -0.007 0.000 0.648 34 V HN 0.517 nan 8.190 nan 0.000 0.447 35 A N 0.028 122.730 122.820 -0.197 0.000 1.978 35 A HA -0.215 4.105 4.320 0.000 0.000 0.220 35 A C 1.964 179.301 177.584 -0.412 0.000 1.170 35 A CA 1.925 53.817 52.037 -0.242 0.000 0.636 35 A CB -0.527 18.363 19.000 -0.183 0.000 0.810 35 A HN 0.628 nan 8.150 nan 0.000 0.448 36 N N -1.147 117.124 118.700 -0.715 0.000 2.336 36 N HA 0.109 4.849 4.740 0.000 0.000 0.189 36 N C 1.036 176.036 175.510 -0.849 0.000 1.113 36 N CA 0.874 53.286 53.050 -1.064 0.000 0.858 36 N CB 0.383 37.517 38.487 -2.254 0.000 0.970 36 N HN 0.604 nan 8.380 nan 0.000 0.471 37 G N 0.769 109.281 108.800 -0.480 0.000 2.160 37 G HA2 -0.205 3.755 3.960 0.000 0.000 0.251 37 G HA3 -0.205 3.755 3.960 0.000 0.000 0.251 37 G C -0.183 174.699 174.900 -0.030 0.000 1.008 37 G CA -0.161 44.820 45.100 -0.198 0.000 0.724 37 G HN 0.199 nan 8.290 nan 0.000 0.514 38 W N -0.564 120.736 121.300 -0.001 0.000 2.141 38 W HA 0.670 5.330 4.660 0.000 0.000 0.354 38 W C 0.803 177.351 176.519 0.048 0.000 1.297 38 W CA -1.508 55.854 57.345 0.028 0.000 1.380 38 W CB 0.188 29.647 29.460 -0.001 0.000 1.168 38 W HN 0.061 nan 8.180 nan 0.000 0.639 39 I N 4.263 125.033 120.570 0.334 0.000 2.306 39 I HA 0.146 4.316 4.170 0.000 0.000 0.288 39 I C -1.909 174.277 176.117 0.115 0.000 1.036 39 I CA -1.951 59.473 61.300 0.207 0.000 1.221 39 I CB 0.753 38.903 38.000 0.249 0.000 1.385 39 I HN -0.187 nan 8.210 nan 0.000 0.472 40 P HA 0.185 nan 4.420 nan 0.000 0.274 40 P C -0.778 176.512 177.300 -0.017 0.000 1.231 40 P CA -0.412 62.688 63.100 0.001 0.000 0.790 40 P CB 1.419 33.136 31.700 0.030 0.000 0.951 41 C N 2.932 122.201 119.300 -0.050 0.000 3.171 41 C HA 0.583 5.043 4.460 0.000 0.000 0.336 41 C C -1.313 173.691 174.990 0.023 0.000 1.198 41 C CA -0.529 58.508 59.018 0.033 0.000 1.319 41 C CB 0.489 28.317 27.740 0.146 0.000 1.682 41 C HN 0.462 nan 8.230 nan 0.000 0.497 42 L N 3.773 125.084 121.223 0.147 0.000 2.325 42 L HA 0.680 5.020 4.340 0.000 0.000 0.278 42 L C -0.179 176.865 176.870 0.289 0.000 1.023 42 L CA -0.121 54.816 54.840 0.162 0.000 0.811 42 L CB 1.629 43.783 42.059 0.158 0.000 1.249 42 L HN 0.666 nan 8.230 nan 0.000 0.431 43 E N 2.487 122.849 120.200 0.271 0.000 2.317 43 E HA 0.630 4.980 4.350 0.000 0.000 0.270 43 E C -1.537 175.396 176.600 0.554 0.000 0.885 43 E CA -0.657 55.965 56.400 0.369 0.000 0.760 43 E CB 2.876 32.733 29.700 0.262 0.000 1.227 43 E HN 0.380 nan 8.360 nan 0.000 0.434 44 F N -0.546 119.581 119.950 0.295 0.000 2.626 44 F HA 0.921 5.448 4.527 0.000 0.000 0.311 44 F C -1.368 174.266 175.800 -0.278 0.000 1.088 44 F CA -1.070 56.959 58.000 0.049 0.000 0.949 44 F CB 1.514 40.436 39.000 -0.130 0.000 1.322 44 F HN 0.500 nan 8.300 nan 0.000 0.461 45 A N 1.303 123.805 122.820 -0.529 0.000 2.566 45 A HA 0.563 4.884 4.320 0.000 0.000 0.297 45 A C -1.058 176.317 177.584 -0.348 0.000 1.059 45 A CA -0.801 50.794 52.037 -0.736 0.000 0.691 45 A CB 1.257 19.309 19.000 -1.580 0.000 1.282 45 A HN 1.016 nan 8.150 nan 0.000 0.401 46 E N 1.500 121.578 120.200 -0.203 0.000 2.408 46 E HA 0.469 4.819 4.350 0.000 0.000 0.259 46 E C 1.142 177.736 176.600 -0.010 0.000 1.110 46 E CA -0.080 56.292 56.400 -0.047 0.000 0.929 46 E CB 0.852 30.547 29.700 -0.008 0.000 0.971 46 E HN 0.904 nan 8.360 nan 0.000 0.438 47 A N 2.552 125.447 122.820 0.124 0.000 1.917 47 A HA -0.265 4.055 4.320 0.000 0.000 0.219 47 A C 1.582 179.234 177.584 0.113 0.000 1.182 47 A CA 2.079 54.264 52.037 0.247 0.000 0.633 47 A CB -0.736 18.423 19.000 0.265 0.000 0.819 47 A HN 0.750 nan 8.150 nan 0.000 0.448 48 D N -0.609 119.830 120.400 0.065 0.000 2.310 48 D HA -0.036 4.604 4.640 0.000 0.000 0.212 48 D C 1.106 177.411 176.300 0.008 0.000 0.965 48 D CA 0.823 54.854 54.000 0.051 0.000 0.879 48 D CB 0.044 40.869 40.800 0.043 0.000 0.921 48 D HN 0.333 nan 8.370 nan 0.000 0.510 49 K N -0.219 120.136 120.400 -0.074 0.000 2.414 49 K HA 0.345 4.665 4.320 0.000 0.000 0.204 49 K C 1.100 177.555 176.600 -0.242 0.000 1.026 49 K CA -0.105 56.105 56.287 -0.129 0.000 1.108 49 K CB 1.330 33.726 32.500 -0.174 0.000 0.855 49 K HN -0.033 nan 8.250 nan 0.000 0.517 50 A N 0.100 122.752 122.820 -0.279 0.000 1.911 50 A HA 0.083 4.403 4.320 0.000 0.000 0.212 50 A C 0.371 177.807 177.584 -0.246 0.000 1.189 50 A CA 0.781 52.548 52.037 -0.451 0.000 0.639 50 A CB -0.054 18.376 19.000 -0.951 0.000 0.839 50 A HN 0.170 nan 8.150 nan 0.000 0.449 51 Y N -1.354 118.915 120.300 -0.050 0.000 2.420 51 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 51 Y C 0.511 176.383 175.900 -0.046 0.000 1.094 51 Y CA -1.048 56.991 58.100 -0.101 0.000 1.126 51 Y CB 1.227 39.600 38.460 -0.146 0.000 1.217 51 Y HN -0.097 nan 8.280 nan 0.000 0.462 52 V N 3.300 123.261 119.914 0.079 0.000 2.752 52 V HA 0.046 4.166 4.120 0.000 0.000 0.306 52 V C 0.199 176.338 176.094 0.074 0.000 1.099 52 V CA 0.873 63.187 62.300 0.023 0.000 1.240 52 V CB 0.032 31.767 31.823 -0.146 0.000 0.887 52 V HN 0.925 nan 8.190 nan 0.000 0.499 53 S N 3.753 119.521 115.700 0.113 0.000 2.705 53 S HA 0.534 5.004 4.470 0.000 0.000 0.280 53 S C -0.094 174.603 174.600 0.162 0.000 1.174 53 S CA -0.864 57.408 58.200 0.120 0.000 0.823 53 S CB 1.923 65.178 63.200 0.091 0.000 1.162 53 S HN 0.551 nan 8.310 nan 0.000 0.487 54 N N 0.541 119.314 118.700 0.122 0.000 2.171 54 N HA 0.078 4.818 4.740 0.000 0.000 0.212 54 N C 1.358 176.888 175.510 0.033 0.000 1.184 54 N CA 0.381 53.497 53.050 0.109 0.000 0.888 54 N CB 0.195 38.730 38.487 0.080 0.000 1.038 54 N HN 0.821 nan 8.380 nan 0.000 0.517 55 E N 0.961 121.180 120.200 0.032 0.000 2.130 55 E HA -0.120 4.230 4.350 0.000 0.000 0.196 55 E C 0.972 177.511 176.600 -0.102 0.000 0.998 55 E CA 1.202 57.589 56.400 -0.020 0.000 0.806 55 E CB -0.389 29.315 29.700 0.007 0.000 0.738 55 E HN -0.032 nan 8.360 nan 0.000 0.459 56 S N 1.175 116.816 115.700 -0.099 0.000 2.447 56 S HA 0.049 4.519 4.470 0.000 0.000 0.233 56 S C 1.978 176.080 174.600 -0.830 0.000 1.006 56 S CA 0.806 58.838 58.200 -0.281 0.000 0.957 56 S CB -0.216 62.932 63.200 -0.086 0.000 0.773 56 S HN 0.551 nan 8.310 nan 0.000 0.507 57 A N 1.207 123.524 122.820 -0.839 0.000 2.178 57 A HA 0.040 4.360 4.320 0.000 0.000 0.218 57 A C 1.867 179.080 177.584 -0.618 0.000 1.157 57 A CA 0.576 51.925 52.037 -1.148 0.000 0.689 57 A CB -0.668 18.060 19.000 -0.453 0.000 0.787 57 A HN 0.553 nan 8.150 nan 0.000 0.465 58 I N -0.819 119.523 120.570 -0.380 0.000 2.423 58 I HA -0.247 3.923 4.170 0.000 0.000 0.254 58 I C 2.102 178.122 176.117 -0.163 0.000 1.151 58 I CA 1.208 62.390 61.300 -0.198 0.000 1.421 58 I CB -0.038 37.887 38.000 -0.126 0.000 1.079 58 I HN 0.309 nan 8.210 nan 0.000 0.431 59 R N -0.447 119.906 120.500 -0.245 0.000 2.310 59 R HA 0.166 4.506 4.340 0.000 0.000 0.202 59 R C 0.144 176.543 176.300 0.165 0.000 0.933 59 R CA -0.057 56.013 56.100 -0.049 0.000 1.054 59 R CB 0.063 30.352 30.300 -0.018 0.000 0.985 59 R HN 0.248 nan 8.270 nan 0.000 0.489 60 F N -0.457 119.433 119.950 -0.100 0.000 2.403 60 F HA 0.351 4.878 4.527 0.000 0.000 0.326 60 F C 1.633 177.388 175.800 -0.075 0.000 1.081 60 F CA -1.331 56.602 58.000 -0.111 0.000 1.041 60 F CB 0.991 39.899 39.000 -0.155 0.000 1.234 60 F HN -0.010 nan 8.300 nan 0.000 0.503 61 G N -0.010 108.859 108.800 0.115 0.000 2.624 61 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 61 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 61 G C -0.289 174.641 174.900 0.049 0.000 1.506 61 G CA -0.518 44.610 45.100 0.046 0.000 1.072 61 G HN 0.509 nan 8.290 nan 0.000 0.568 62 S N 0.548 116.253 115.700 0.009 0.000 3.697 62 S HA 0.258 4.728 4.470 0.000 0.000 0.207 62 S C 0.638 175.225 174.600 -0.022 0.000 1.459 62 S CA -0.132 58.072 58.200 0.007 0.000 1.122 62 S CB -0.128 63.072 63.200 0.000 0.000 1.311 62 S HN 0.895 nan 8.310 nan 0.000 0.487 63 V N -1.161 118.727 119.914 -0.043 0.000 3.017 63 V HA 0.285 4.405 4.120 0.000 0.000 0.354 63 V C 1.178 177.201 176.094 -0.118 0.000 1.389 63 V CA -0.069 62.151 62.300 -0.135 0.000 1.163 63 V CB -0.238 31.422 31.823 -0.272 0.000 1.178 63 V HN 0.531 nan 8.190 nan 0.000 0.547 64 S N -1.165 114.561 115.700 0.045 0.000 2.527 64 S HA 0.042 4.512 4.470 0.000 0.000 0.222 64 S C 0.910 175.522 174.600 0.019 0.000 0.985 64 S CA 0.326 58.607 58.200 0.135 0.000 0.921 64 S CB -0.880 62.419 63.200 0.166 0.000 0.772 64 S HN 0.624 nan 8.310 nan 0.000 0.529 65 C N 2.485 121.776 119.300 -0.015 0.000 2.419 65 C HA 0.153 4.613 4.460 0.000 0.000 0.398 65 C C 1.487 176.442 174.990 -0.058 0.000 1.498 65 C CA 0.041 59.039 59.018 -0.034 0.000 1.494 65 C CB -2.032 25.698 27.740 -0.017 0.000 2.485 65 C HN 0.820 nan 8.230 nan 0.000 0.608 66 L N 2.091 123.240 121.223 -0.123 0.000 4.179 66 L HA -0.243 4.097 4.340 0.000 0.000 0.418 66 L C -0.024 176.721 176.870 -0.208 0.000 1.168 66 L CA 0.464 55.235 54.840 -0.116 0.000 0.972 66 L CB -1.560 40.512 42.059 0.021 0.000 2.005 66 L HN 0.835 nan 8.230 nan 0.000 0.935 67 Y N 0.093 120.117 120.300 -0.459 0.000 2.328 67 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 67 Y C -0.206 175.317 175.900 -0.628 0.000 1.008 67 Y CA -0.495 57.420 58.100 -0.308 0.000 1.129 67 Y CB 0.767 39.229 38.460 0.003 0.000 1.185 67 Y HN 0.009 nan 8.280 nan 0.000 0.476 68 Y N 3.305 123.290 120.300 -0.524 0.000 2.534 68 Y HA 0.298 4.848 4.550 0.000 0.000 0.345 68 Y C -0.406 175.177 175.900 -0.529 0.000 1.031 68 Y CA -1.463 56.446 58.100 -0.319 0.000 1.022 68 Y CB 1.323 39.691 38.460 -0.154 0.000 1.292 68 Y HN 0.539 nan 8.280 nan 0.000 0.459 69 D N 1.622 121.987 120.400 -0.057 0.000 2.354 69 D HA 0.122 4.762 4.640 0.000 0.000 0.247 69 D C -0.031 176.293 176.300 0.040 0.000 1.138 69 D CA 0.236 54.234 54.000 -0.003 0.000 0.958 69 D CB 0.653 41.521 40.800 0.113 0.000 1.144 69 D HN 0.691 nan 8.370 nan 0.000 0.458 70 N N 0.059 118.804 118.700 0.075 0.000 2.878 70 N HA -0.197 4.543 4.740 0.000 0.000 0.247 70 N C 0.944 176.551 175.510 0.162 0.000 1.021 70 N CA 0.614 53.747 53.050 0.138 0.000 0.873 70 N CB -0.867 37.691 38.487 0.119 0.000 1.128 70 N HN 0.470 nan 8.380 nan 0.000 0.571 71 R N -0.650 119.852 120.500 0.003 0.000 2.073 71 R HA 0.004 4.344 4.340 0.000 0.000 0.229 71 R C 0.099 176.328 176.300 -0.117 0.000 1.120 71 R CA 0.915 56.931 56.100 -0.139 0.000 0.967 71 R CB -0.087 30.041 30.300 -0.287 0.000 0.862 71 R HN 0.194 nan 8.270 nan 0.000 0.436 72 Y N -0.151 120.192 120.300 0.072 0.000 2.442 72 Y HA -0.054 4.496 4.550 0.000 0.000 0.330 72 Y C 0.373 176.454 175.900 0.301 0.000 1.129 72 Y CA -0.389 57.774 58.100 0.104 0.000 1.365 72 Y CB 0.235 38.733 38.460 0.064 0.000 1.233 72 Y HN -0.013 nan 8.280 nan 0.000 0.529 73 W N 0.517 121.868 121.300 0.084 0.000 2.767 73 W HA 0.483 5.143 4.660 0.000 0.000 0.375 73 W C -0.310 176.121 176.519 -0.147 0.000 1.461 73 W CA -1.339 55.968 57.345 -0.063 0.000 1.415 73 W CB 0.249 29.660 29.460 -0.081 0.000 1.581 73 W HN 0.140 nan 8.180 nan 0.000 0.672 74 T N 2.347 116.794 114.554 -0.178 0.000 2.799 74 T HA 0.313 4.663 4.350 0.000 0.000 0.286 74 T C 0.034 174.563 174.700 -0.286 0.000 0.973 74 T CA -0.570 61.285 62.100 -0.409 0.000 1.035 74 T CB 0.547 68.883 68.868 -0.887 0.000 0.932 74 T HN 0.202 nan 8.240 nan 0.000 0.469 75 M N 4.249 123.833 119.600 -0.026 0.000 2.219 75 M HA 0.161 4.642 4.480 0.000 0.000 0.353 75 M C -0.349 176.176 176.300 0.374 0.000 1.304 75 M CA -0.407 54.993 55.300 0.167 0.000 1.115 75 M CB 0.470 33.141 32.600 0.119 0.000 1.664 75 M HN 0.693 nan 8.290 nan 0.000 0.459 76 W N 8.819 130.321 121.300 0.337 0.000 2.437 76 W HA 0.167 4.827 4.660 0.000 0.000 0.312 76 W C -0.086 176.545 176.519 0.187 0.000 1.242 76 W CA -0.149 57.403 57.345 0.345 0.000 1.340 76 W CB 0.409 30.031 29.460 0.270 0.000 1.327 76 W HN 0.898 nan 8.180 nan 0.000 0.476 77 K N 1.871 122.057 120.400 -0.358 0.000 1.751 77 K HA -0.304 4.016 4.320 0.000 0.000 0.134 77 K C -0.382 176.174 176.600 -0.072 0.000 1.167 77 K CA 1.426 57.525 56.287 -0.313 0.000 0.330 77 K CB -1.371 30.862 32.500 -0.446 0.000 0.663 77 K HN 0.530 nan 8.250 nan 0.000 0.817 78 L N 1.107 122.308 121.223 -0.037 0.000 2.333 78 L HA 0.487 4.827 4.340 0.000 0.000 0.263 78 L C -2.418 174.415 176.870 -0.062 0.000 1.014 78 L CA -2.309 52.532 54.840 0.001 0.000 0.820 78 L CB 1.849 43.938 42.059 0.050 0.000 1.352 78 L HN 0.335 nan 8.230 nan 0.000 0.421 79 P HA 0.094 nan 4.420 nan 0.000 0.267 79 P C -0.667 176.271 177.300 -0.603 0.000 1.200 79 P CA 0.198 63.064 63.100 -0.389 0.000 0.772 79 P CB 0.341 31.660 31.700 -0.633 0.000 0.855 80 M N 2.509 121.912 119.600 -0.328 0.000 3.422 80 M HA 0.214 4.694 4.480 0.000 0.000 0.248 80 M C -0.493 175.731 176.300 -0.125 0.000 1.433 80 M CA -0.225 54.980 55.300 -0.159 0.000 1.592 80 M CB -0.826 31.762 32.600 -0.021 0.000 1.078 80 M HN 0.172 nan 8.290 nan 0.000 0.578 81 F N 0.900 120.905 119.950 0.092 0.000 2.572 81 F HA 0.279 4.806 4.527 0.000 0.000 0.370 81 F C 1.628 177.465 175.800 0.063 0.000 1.103 81 F CA 0.953 59.000 58.000 0.079 0.000 1.286 81 F CB -0.055 38.980 39.000 0.057 0.000 1.105 81 F HN 0.784 nan 8.300 nan 0.000 0.583 82 G N 0.930 109.874 108.800 0.240 0.000 2.184 82 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 82 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 82 G C 0.287 175.247 174.900 0.099 0.000 0.975 82 G CA -0.190 44.997 45.100 0.144 0.000 0.642 82 G HN 0.984 nan 8.290 nan 0.000 0.536 83 C N 1.188 120.544 119.300 0.094 0.000 2.651 83 C HA 0.619 5.079 4.460 0.000 0.000 0.410 83 C C 1.610 176.631 174.990 0.052 0.000 1.372 83 C CA 0.199 59.257 59.018 0.066 0.000 1.707 83 C CB -0.577 27.197 27.740 0.057 0.000 2.501 83 C HN 0.494 nan 8.230 nan 0.000 0.598 84 R N 2.445 122.969 120.500 0.041 0.000 2.596 84 R HA 0.231 4.571 4.340 0.000 0.000 0.369 84 R C -0.867 175.447 176.300 0.023 0.000 1.042 84 R CA -0.134 55.981 56.100 0.026 0.000 1.120 84 R CB 0.221 30.534 30.300 0.021 0.000 1.353 84 R HN 0.721 nan 8.270 nan 0.000 0.564 85 D N 0.230 120.649 120.400 0.031 0.000 2.473 85 D HA 0.223 4.863 4.640 0.000 0.000 0.253 85 D C -2.075 174.247 176.300 0.037 0.000 1.233 85 D CA -2.353 51.666 54.000 0.031 0.000 0.908 85 D CB 2.109 42.928 40.800 0.032 0.000 1.170 85 D HN -0.226 nan 8.370 nan 0.000 0.558 86 P HA -0.100 nan 4.420 nan 0.000 0.218 86 P C 1.631 178.958 177.300 0.044 0.000 1.149 86 P CA 0.860 63.987 63.100 0.045 0.000 0.817 86 P CB 0.162 31.888 31.700 0.045 0.000 0.785 87 M N -0.975 118.647 119.600 0.037 0.000 2.229 87 M HA -0.116 4.364 4.480 0.000 0.000 0.264 87 M C 2.070 178.392 176.300 0.038 0.000 1.063 87 M CA 1.541 56.861 55.300 0.034 0.000 1.114 87 M CB -1.614 31.003 32.600 0.027 0.000 1.387 87 M HN 0.114 nan 8.290 nan 0.000 0.420 88 Q N -0.289 119.536 119.800 0.042 0.000 2.084 88 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 88 Q C 2.203 178.237 176.000 0.058 0.000 0.978 88 Q CA 1.448 57.282 55.803 0.050 0.000 0.844 88 Q CB -0.067 28.702 28.738 0.052 0.000 0.898 88 Q HN 0.356 nan 8.270 nan 0.000 0.426 89 V N 1.083 121.030 119.914 0.054 0.000 2.307 89 V HA -0.265 3.855 4.120 0.000 0.000 0.245 89 V C 2.221 178.340 176.094 0.042 0.000 1.045 89 V CA 1.496 63.828 62.300 0.054 0.000 1.024 89 V CB -0.565 31.291 31.823 0.054 0.000 0.651 89 V HN 0.347 nan 8.190 nan 0.000 0.449 90 L N -0.556 120.691 121.223 0.039 0.000 2.046 90 L HA -0.173 4.167 4.340 0.000 0.000 0.208 90 L C 2.805 179.684 176.870 0.014 0.000 1.077 90 L CA 1.639 56.495 54.840 0.027 0.000 0.747 90 L CB -0.658 41.419 42.059 0.030 0.000 0.896 90 L HN 0.232 nan 8.230 nan 0.000 0.432 91 R N -0.255 120.261 120.500 0.026 0.000 2.096 91 R HA -0.136 4.204 4.340 0.000 0.000 0.235 91 R C 2.206 178.527 176.300 0.034 0.000 1.127 91 R CA 0.969 57.086 56.100 0.028 0.000 0.968 91 R CB -0.172 30.153 30.300 0.041 0.000 0.861 91 R HN 0.339 nan 8.270 nan 0.000 0.440 92 E N 0.731 120.967 120.200 0.059 0.000 2.150 92 E HA -0.118 4.232 4.350 0.000 0.000 0.193 92 E C 2.031 178.577 176.600 -0.090 0.000 0.985 92 E CA 0.832 57.286 56.400 0.090 0.000 0.814 92 E CB -0.102 29.714 29.700 0.194 0.000 0.752 92 E HN 0.377 nan 8.360 nan 0.000 0.466 93 I N 0.489 121.008 120.570 -0.085 0.000 2.163 93 I HA -0.267 3.903 4.170 0.000 0.000 0.243 93 I C 2.383 178.392 176.117 -0.180 0.000 1.085 93 I CA 0.839 62.051 61.300 -0.145 0.000 1.347 93 I CB -0.370 37.587 38.000 -0.072 0.000 1.044 93 I HN -0.062 nan 8.210 nan 0.000 0.408 94 V N 1.105 120.952 119.914 -0.111 0.000 2.287 94 V HA -0.336 3.784 4.120 0.000 0.000 0.248 94 V C 2.727 178.732 176.094 -0.148 0.000 1.053 94 V CA 2.127 64.364 62.300 -0.105 0.000 1.027 94 V CB -1.148 30.645 31.823 -0.051 0.000 0.646 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 A N -1.069 121.674 122.820 -0.128 0.000 1.902 95 A HA -0.292 4.028 4.320 0.000 0.000 0.217 95 A C 2.437 179.756 177.584 -0.441 0.000 1.181 95 A CA 2.157 54.133 52.037 -0.102 0.000 0.623 95 A CB -1.175 17.916 19.000 0.152 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.443 96 C N -0.133 118.615 119.300 -0.921 0.000 2.453 96 C HA -0.090 4.370 4.460 0.000 0.000 0.277 96 C C 3.207 177.757 174.990 -0.734 0.000 1.262 96 C CA 2.271 60.322 59.018 -1.611 0.000 1.718 96 C CB -1.416 25.350 27.740 -1.623 0.000 2.031 96 C HN 0.739 nan 8.230 nan 0.000 0.480 97 T N -1.210 113.076 114.554 -0.447 0.000 2.915 97 T HA -0.184 4.166 4.350 0.000 0.000 0.269 97 T C 1.904 176.477 174.700 -0.212 0.000 1.071 97 T CA 1.761 63.706 62.100 -0.259 0.000 1.132 97 T CB -0.523 68.234 68.868 -0.185 0.000 0.878 97 T HN 0.729 nan 8.240 nan 0.000 0.479 98 K N 1.328 121.594 120.400 -0.224 0.000 2.057 98 K HA 0.131 4.451 4.320 0.000 0.000 0.206 98 K C 2.603 179.075 176.600 -0.212 0.000 1.050 98 K CA 1.037 57.221 56.287 -0.172 0.000 0.935 98 K CB -0.519 31.905 32.500 -0.126 0.000 0.715 98 K HN 0.400 nan 8.250 nan 0.000 0.439 99 A N 0.184 122.829 122.820 -0.292 0.000 1.968 99 A HA -0.009 4.311 4.320 0.000 0.000 0.217 99 A C 0.565 177.698 177.584 -0.752 0.000 1.169 99 A CA 0.845 52.612 52.037 -0.450 0.000 0.638 99 A CB -0.073 18.727 19.000 -0.334 0.000 0.812 99 A HN 0.293 nan 8.150 nan 0.000 0.446 100 F N -0.532 119.264 119.950 -0.255 0.000 2.523 100 F HA 0.302 4.829 4.527 0.000 0.000 0.322 100 F C -1.758 173.929 175.800 -0.188 0.000 1.361 100 F CA -1.665 56.202 58.000 -0.223 0.000 1.151 100 F CB 1.600 40.387 39.000 -0.355 0.000 1.391 100 F HN 0.077 nan 8.300 nan 0.000 0.566 101 P HA -0.090 nan 4.420 nan 0.000 0.226 101 P C 0.307 177.575 177.300 -0.054 0.000 1.153 101 P CA 1.262 64.323 63.100 -0.065 0.000 0.777 101 P CB 0.418 32.074 31.700 -0.073 0.000 0.794 102 D N -0.735 119.658 120.400 -0.013 0.000 2.395 102 D HA 0.225 4.865 4.640 0.000 0.000 0.213 102 D C 0.805 177.074 176.300 -0.051 0.000 1.110 102 D CA -0.006 53.974 54.000 -0.032 0.000 0.835 102 D CB 0.536 41.339 40.800 0.006 0.000 0.965 102 D HN 0.120 nan 8.370 nan 0.000 0.505 103 A N 0.174 122.978 122.820 -0.027 0.000 2.282 103 A HA 0.473 4.793 4.320 0.000 0.000 0.319 103 A C -0.702 176.787 177.584 -0.159 0.000 1.121 103 A CA -0.476 51.541 52.037 -0.034 0.000 0.836 103 A CB 0.571 19.610 19.000 0.064 0.000 1.146 103 A HN -0.021 nan 8.150 nan 0.000 0.494 104 Y N 0.262 120.450 120.300 -0.188 0.000 2.425 104 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 104 Y C 0.303 176.156 175.900 -0.078 0.000 1.157 104 Y CA 0.586 58.555 58.100 -0.217 0.000 1.372 104 Y CB 1.021 39.255 38.460 -0.375 0.000 1.253 104 Y HN 0.317 nan 8.280 nan 0.000 0.536 105 V N 4.743 124.757 119.914 0.166 0.000 2.638 105 V HA 0.569 4.689 4.120 0.000 0.000 0.306 105 V C -0.691 175.514 176.094 0.186 0.000 1.052 105 V CA -1.173 61.255 62.300 0.213 0.000 0.885 105 V CB 1.929 33.767 31.823 0.025 0.000 0.999 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.733 124.357 120.500 0.206 0.000 2.750 106 R HA 0.846 5.186 4.340 0.000 0.000 0.281 106 R C -1.653 174.557 176.300 -0.151 0.000 0.972 106 R CA -0.885 55.188 56.100 -0.045 0.000 0.912 106 R CB 2.235 32.428 30.300 -0.177 0.000 1.187 106 R HN 0.527 nan 8.270 nan 0.000 0.464 107 L N 3.411 124.413 121.223 -0.368 0.000 2.289 107 L HA 0.494 4.834 4.340 0.000 0.000 0.285 107 L C -0.567 176.018 176.870 -0.474 0.000 1.049 107 L CA -0.385 54.199 54.840 -0.426 0.000 0.804 107 L CB 1.684 43.380 42.059 -0.605 0.000 1.195 107 L HN 0.664 nan 8.230 nan 0.000 0.428 108 V N 2.220 121.921 119.914 -0.356 0.000 3.126 108 V HA 1.069 5.189 4.120 0.000 0.000 0.314 108 V C -0.587 175.239 176.094 -0.447 0.000 1.138 108 V CA -0.264 61.778 62.300 -0.430 0.000 1.034 108 V CB 1.420 32.937 31.823 -0.511 0.000 1.075 108 V HN 1.147 nan 8.190 nan 0.000 0.442 109 A N 1.441 123.942 122.820 -0.532 0.000 2.486 109 A HA 0.916 5.236 4.320 0.000 0.000 0.300 109 A C -1.499 175.734 177.584 -0.585 0.000 1.048 109 A CA -0.432 51.357 52.037 -0.414 0.000 0.696 109 A CB 1.466 20.429 19.000 -0.061 0.000 1.278 109 A HN 0.839 nan 8.150 nan 0.000 0.405 110 F N 0.972 120.893 119.950 -0.048 0.000 2.480 110 F HA 0.506 5.034 4.527 0.000 0.000 0.329 110 F C 0.143 175.908 175.800 -0.059 0.000 1.091 110 F CA -0.591 57.364 58.000 -0.074 0.000 0.972 110 F CB 1.948 40.951 39.000 0.005 0.000 1.150 110 F HN 0.540 nan 8.300 nan 0.000 0.467 111 D N 2.010 122.442 120.400 0.054 0.000 2.349 111 D HA 0.101 4.741 4.640 0.000 0.000 0.232 111 D C 0.516 176.901 176.300 0.141 0.000 1.071 111 D CA -0.355 53.691 54.000 0.076 0.000 0.832 111 D CB 0.760 41.488 40.800 -0.120 0.000 1.086 111 D HN 0.584 nan 8.370 nan 0.000 0.504 112 N N 3.333 122.142 118.700 0.181 0.000 2.467 112 N HA -0.121 4.619 4.740 0.000 0.000 0.184 112 N C 0.759 176.321 175.510 0.088 0.000 1.106 112 N CA 0.513 53.639 53.050 0.125 0.000 0.892 112 N CB 0.247 38.814 38.487 0.134 0.000 0.969 112 N HN 0.359 nan 8.380 nan 0.000 0.454 113 Q N 1.141 121.002 119.800 0.102 0.000 2.089 113 Q HA 0.115 4.455 4.340 0.000 0.000 0.195 113 Q C 1.472 177.506 176.000 0.057 0.000 0.963 113 Q CA 1.062 56.912 55.803 0.077 0.000 0.834 113 Q CB -0.058 28.735 28.738 0.093 0.000 0.906 113 Q HN 0.494 nan 8.270 nan 0.000 0.452 114 K N 0.744 121.178 120.400 0.057 0.000 2.296 114 K HA -0.025 4.295 4.320 0.000 0.000 0.200 114 K C 0.265 176.881 176.600 0.026 0.000 1.048 114 K CA 0.002 56.309 56.287 0.033 0.000 0.966 114 K CB 0.163 32.673 32.500 0.017 0.000 0.754 114 K HN 0.169 nan 8.250 nan 0.000 0.466 115 Q N 0.905 120.728 119.800 0.037 0.000 2.454 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.341 115 Q C -1.643 174.378 176.000 0.034 0.000 1.437 115 Q CA 0.086 55.909 55.803 0.032 0.000 0.935 115 Q CB -0.908 27.839 28.738 0.014 0.000 1.164 115 Q HN 0.129 nan 8.270 nan 0.000 0.373 116 V N 1.161 121.108 119.914 0.055 0.000 3.147 116 V HA 0.322 4.442 4.120 0.000 0.000 0.299 116 V C -0.955 175.202 176.094 0.105 0.000 1.302 116 V CA -0.543 61.792 62.300 0.059 0.000 1.015 116 V CB 2.176 33.995 31.823 -0.006 0.000 1.086 116 V HN 0.500 nan 8.190 nan 0.000 0.437 117 Q N 2.783 122.664 119.800 0.134 0.000 2.311 117 Q HA 0.274 4.614 4.340 0.000 0.000 0.272 117 Q C 0.114 175.987 176.000 -0.210 0.000 1.012 117 Q CA 0.565 56.340 55.803 -0.047 0.000 0.891 117 Q CB 1.033 29.706 28.738 -0.109 0.000 1.201 117 Q HN 0.780 nan 8.270 nan 0.000 0.391 118 I N 3.881 124.224 120.570 -0.379 0.000 4.288 118 I HA 0.184 4.354 4.170 0.000 0.000 0.331 118 I C -0.363 175.505 176.117 -0.414 0.000 1.322 118 I CA -0.006 60.991 61.300 -0.506 0.000 1.149 118 I CB 0.703 38.103 38.000 -0.999 0.000 1.112 118 I HN 0.788 nan 8.210 nan 0.000 0.403 119 M N -0.778 118.631 119.600 -0.317 0.000 2.644 119 M HA 0.762 5.242 4.480 0.000 0.000 0.273 119 M C -1.194 175.004 176.300 -0.170 0.000 1.253 119 M CA -0.397 54.820 55.300 -0.139 0.000 0.852 119 M CB 2.125 34.767 32.600 0.071 0.000 1.708 119 M HN -0.158 nan 8.290 nan 0.000 0.471 120 G N 1.978 110.730 108.800 -0.079 0.000 2.658 120 G HA2 0.611 4.572 3.960 0.000 0.000 0.301 120 G HA3 0.611 4.572 3.960 0.000 0.000 0.301 120 G C -1.969 172.938 174.900 0.011 0.000 1.481 120 G CA -0.570 44.427 45.100 -0.172 0.000 0.931 120 G HN 1.536 nan 8.290 nan 0.000 0.573 121 F N 0.048 119.969 119.950 -0.048 0.000 2.719 121 F HA 0.759 5.286 4.527 0.000 0.000 0.309 121 F C -1.386 174.419 175.800 0.009 0.000 1.138 121 F CA -1.607 56.406 58.000 0.021 0.000 0.943 121 F CB 1.309 40.424 39.000 0.192 0.000 1.304 121 F HN 0.551 nan 8.300 nan 0.000 0.445 122 L N 2.715 124.059 121.223 0.202 0.000 2.416 122 L HA 0.506 4.846 4.340 0.000 0.000 0.272 122 L C 0.630 177.570 176.870 0.117 0.000 1.161 122 L CA 0.135 54.988 54.840 0.022 0.000 0.845 122 L CB 1.606 43.568 42.059 -0.162 0.000 1.119 122 L HN 0.808 nan 8.230 nan 0.000 0.464 123 V N 0.984 120.909 119.914 0.018 0.000 3.612 123 V HA 0.359 4.480 4.120 0.000 0.000 0.268 123 V C 0.161 176.235 176.094 -0.033 0.000 1.365 123 V CA 0.100 62.423 62.300 0.039 0.000 1.044 123 V CB -0.284 31.548 31.823 0.015 0.000 0.820 123 V HN 0.847 nan 8.190 nan 0.000 0.444 124 Q N 1.649 121.400 119.800 -0.081 0.000 2.309 124 Q HA 0.573 4.913 4.340 0.000 0.000 0.273 124 Q C -1.170 174.677 176.000 -0.254 0.000 1.040 124 Q CA -0.787 54.929 55.803 -0.144 0.000 0.834 124 Q CB 2.691 31.350 28.738 -0.132 0.000 1.345 124 Q HN 0.697 nan 8.270 nan 0.000 0.414 125 R N 2.221 122.506 120.500 -0.358 0.000 2.803 125 R HA 0.709 5.049 4.340 0.000 0.000 0.276 125 R C -2.678 173.308 176.300 -0.522 0.000 0.978 125 R CA -1.839 53.861 56.100 -0.667 0.000 0.939 125 R CB 1.557 31.484 30.300 -0.622 0.000 1.179 125 R HN 0.339 nan 8.270 nan 0.000 0.472 126 P HA 0.013 nan 4.420 nan 0.000 0.267 126 P C -0.420 176.784 177.300 -0.159 0.000 1.200 126 P CA -0.188 62.727 63.100 -0.308 0.000 0.772 126 P CB 0.760 32.301 31.700 -0.264 0.000 0.855 127 K N 0.572 120.924 120.400 -0.080 0.000 2.283 127 K HA -0.067 4.253 4.320 0.000 0.000 0.202 127 K C 1.616 178.235 176.600 0.033 0.000 1.048 127 K CA 1.756 58.035 56.287 -0.013 0.000 0.948 127 K CB -0.490 32.001 32.500 -0.014 0.000 0.742 127 K HN 0.630 nan 8.250 nan 0.000 0.458 128 T N -1.419 113.148 114.554 0.022 0.000 3.113 128 T HA 0.163 4.513 4.350 0.000 0.000 0.256 128 T C 0.794 175.557 174.700 0.105 0.000 1.131 128 T CA -0.092 62.039 62.100 0.052 0.000 1.074 128 T CB -0.010 68.881 68.868 0.039 0.000 0.944 128 T HN 0.072 nan 8.240 nan 0.000 0.516 129 A N 1.522 124.431 122.820 0.147 0.000 2.524 129 A HA 0.463 4.783 4.320 0.000 0.000 0.250 129 A C 1.002 178.799 177.584 0.355 0.000 1.078 129 A CA -0.418 51.791 52.037 0.287 0.000 0.761 129 A CB -0.024 19.159 19.000 0.305 0.000 1.012 129 A HN 0.546 nan 8.150 nan 0.000 0.500 130 R N 0.880 121.526 120.500 0.244 0.000 2.565 130 R HA 0.090 4.430 4.340 0.000 0.000 0.347 130 R C -0.366 175.965 176.300 0.051 0.000 1.010 130 R CA 0.394 56.539 56.100 0.075 0.000 1.126 130 R CB 0.571 30.892 30.300 0.035 0.000 1.331 130 R HN 0.831 nan 8.270 nan 0.000 0.552 131 D N 0.242 120.778 120.400 0.226 0.000 2.424 131 D HA 0.010 4.650 4.640 0.000 0.000 0.220 131 D C 0.123 176.571 176.300 0.246 0.000 1.150 131 D CA -0.309 53.797 54.000 0.177 0.000 0.831 131 D CB -0.176 40.732 40.800 0.180 0.000 0.981 131 D HN 0.175 nan 8.370 nan 0.000 0.500 132 F N -1.418 118.578 119.950 0.077 0.000 2.640 132 F HA 0.746 5.273 4.527 0.000 0.000 0.324 132 F C -0.853 174.949 175.800 0.003 0.000 1.077 132 F CA -1.203 56.835 58.000 0.063 0.000 0.965 132 F CB 1.314 40.400 39.000 0.144 0.000 1.351 132 F HN -0.368 nan 8.300 nan 0.000 0.487 133 Q N 2.064 121.831 119.800 -0.055 0.000 2.365 133 Q HA 0.473 4.813 4.340 0.000 0.000 0.269 133 Q C -2.687 173.305 176.000 -0.015 0.000 1.061 133 Q CA -2.051 53.639 55.803 -0.188 0.000 0.816 133 Q CB 2.196 30.815 28.738 -0.198 0.000 1.325 133 Q HN 0.478 nan 8.270 nan 0.000 0.446 134 P HA 0.091 nan 4.420 nan 0.000 0.272 134 P C 0.056 177.347 177.300 -0.015 0.000 1.230 134 P CA 0.040 63.159 63.100 0.032 0.000 0.788 134 P CB 0.722 32.421 31.700 -0.002 0.000 0.949 135 A N 2.913 125.743 122.820 0.017 0.000 1.917 135 A HA -0.252 4.068 4.320 0.000 0.000 0.219 135 A C 1.687 179.255 177.584 -0.026 0.000 1.182 135 A CA 2.260 54.301 52.037 0.007 0.000 0.633 135 A CB -1.510 17.518 19.000 0.046 0.000 0.819 135 A HN 0.757 nan 8.150 nan 0.000 0.448 136 N N -0.920 117.766 118.700 -0.023 0.000 2.521 136 N HA -0.049 4.691 4.740 0.000 0.000 0.188 136 N C 0.735 176.205 175.510 -0.066 0.000 1.146 136 N CA 0.878 53.910 53.050 -0.030 0.000 0.893 136 N CB -0.099 38.378 38.487 -0.016 0.000 0.975 136 N HN 0.508 nan 8.380 nan 0.000 0.451 137 K N -0.055 120.282 120.400 -0.106 0.000 2.402 137 K HA 0.255 4.575 4.320 0.000 0.000 0.204 137 K C 1.040 177.496 176.600 -0.241 0.000 1.056 137 K CA -0.234 55.966 56.287 -0.146 0.000 1.069 137 K CB 0.749 33.166 32.500 -0.139 0.000 0.888 137 K HN 0.149 nan 8.250 nan 0.000 0.546 138 R N 1.006 121.312 120.500 -0.323 0.000 2.189 138 R HA -0.012 4.328 4.340 0.000 0.000 0.218 138 R C 0.796 176.633 176.300 -0.772 0.000 1.074 138 R CA 0.744 56.443 56.100 -0.668 0.000 0.991 138 R CB 0.171 29.947 30.300 -0.873 0.000 0.883 138 R HN 0.034 nan 8.270 nan 0.000 0.457 139 S N -0.465 115.018 115.700 -0.362 0.000 2.548 139 S HA 0.591 5.061 4.470 0.000 0.000 0.286 139 S C -0.229 174.322 174.600 -0.082 0.000 1.098 139 S CA -0.976 57.130 58.200 -0.156 0.000 0.930 139 S CB 2.226 65.464 63.200 0.064 0.000 1.070 139 S HN -0.000 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.888 119.914 -0.044 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556