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 2v69_1_N 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 0.000 176.356 176.300 0.093 0.000 1.140 2 M CA 0.000 55.338 55.300 0.064 0.000 0.988 2 M CB 0.000 32.641 32.600 0.069 0.000 1.302 3 V N 1.716 121.678 119.914 0.081 0.000 2.398 3 V HA 0.368 4.489 4.120 0.000 0.000 0.286 3 V C -0.778 175.401 176.094 0.141 0.000 1.026 3 V CA -0.380 61.985 62.300 0.108 0.000 0.868 3 V CB 1.794 33.654 31.823 0.062 0.000 0.982 3 V HN 0.816 nan 8.190 nan 0.000 0.443 4 W N 4.252 125.559 121.300 0.011 0.000 2.304 4 W HA 0.201 4.861 4.660 0.000 0.000 0.313 4 W C 0.408 176.931 176.519 0.006 0.000 1.323 4 W CA 0.063 57.416 57.345 0.014 0.000 1.223 4 W CB 1.338 30.817 29.460 0.030 0.000 1.237 4 W HN 0.582 nan 8.180 nan 0.000 0.535 5 T N 7.860 122.239 114.554 -0.292 0.000 2.884 5 T HA 0.149 4.499 4.350 0.000 0.000 0.298 5 T C -0.947 173.722 174.700 -0.051 0.000 0.998 5 T CA -1.399 60.606 62.100 -0.158 0.000 1.124 5 T CB 1.357 70.092 68.868 -0.222 0.000 0.931 5 T HN 0.380 nan 8.240 nan 0.000 0.531 6 P HA 0.132 nan 4.420 nan 0.000 0.240 6 P C -0.297 177.002 177.300 -0.003 0.000 1.190 6 P CA 0.227 63.352 63.100 0.040 0.000 0.781 6 P CB 0.221 31.945 31.700 0.040 0.000 0.931 7 V N 0.821 120.712 119.914 -0.038 0.000 2.604 7 V HA 0.327 4.447 4.120 0.000 0.000 0.305 7 V C -0.492 175.558 176.094 -0.073 0.000 1.043 7 V CA -0.896 61.378 62.300 -0.043 0.000 0.888 7 V CB 1.644 33.443 31.823 -0.040 0.000 0.995 7 V HN -0.130 nan 8.190 nan 0.000 0.429 8 N N 2.643 121.307 118.700 -0.060 0.000 2.558 8 N HA 0.246 4.986 4.740 0.000 0.000 0.233 8 N C -0.137 175.362 175.510 -0.019 0.000 1.038 8 N CA 0.006 53.041 53.050 -0.025 0.000 0.934 8 N CB 0.160 38.650 38.487 0.005 0.000 1.175 8 N HN 0.771 nan 8.380 nan 0.000 0.512 9 N N 1.539 120.228 118.700 -0.018 0.000 2.839 9 N HA 0.058 4.798 4.740 0.000 0.000 0.314 9 N C -0.728 174.820 175.510 0.063 0.000 1.449 9 N CA -0.299 52.746 53.050 -0.008 0.000 1.050 9 N CB 0.211 38.661 38.487 -0.061 0.000 1.364 9 N HN 0.268 nan 8.380 nan 0.000 0.512 10 K N 1.342 121.796 120.400 0.090 0.000 2.379 10 K HA 0.136 4.457 4.320 0.000 0.000 0.284 10 K C 0.270 177.009 176.600 0.231 0.000 1.044 10 K CA 0.124 56.451 56.287 0.067 0.000 0.974 10 K CB 0.895 33.337 32.500 -0.097 0.000 0.962 10 K HN 0.211 nan 8.250 nan 0.000 0.474 11 M N 1.782 121.486 119.600 0.172 0.000 2.531 11 M HA 0.342 4.823 4.480 0.000 0.000 0.262 11 M C 0.043 176.499 176.300 0.260 0.000 1.168 11 M CA -0.232 55.221 55.300 0.256 0.000 0.926 11 M CB 0.234 32.991 32.600 0.262 0.000 1.445 11 M HN 0.533 nan 8.290 nan 0.000 0.531 12 F N 0.238 120.327 119.950 0.232 0.000 2.538 12 F HA 0.178 4.706 4.527 0.001 0.000 0.390 12 F C 0.112 175.975 175.800 0.105 0.000 1.448 12 F CA -0.072 58.029 58.000 0.168 0.000 1.115 12 F CB 0.518 39.613 39.000 0.158 0.000 1.268 12 F HN 0.509 nan 8.300 nan 0.000 0.515 13 E N -1.007 119.312 120.200 0.199 0.000 3.335 13 E HA -0.225 4.125 4.350 0.000 0.000 0.245 13 E C -0.016 176.647 176.600 0.105 0.000 1.424 13 E CA 1.125 57.580 56.400 0.091 0.000 2.044 13 E CB -1.068 28.629 29.700 -0.004 0.000 2.060 13 E HN 0.169 nan 8.360 nan 0.000 0.514 14 T N 1.005 115.540 114.554 -0.032 0.000 2.871 14 T HA 0.231 4.581 4.350 0.000 0.000 0.296 14 T C 1.043 175.708 174.700 -0.058 0.000 0.998 14 T CA 1.275 63.243 62.100 -0.220 0.000 1.162 14 T CB -0.511 68.068 68.868 -0.482 0.000 0.947 14 T HN 0.453 nan 8.240 nan 0.000 0.536 15 F N -0.056 119.979 119.950 0.141 0.000 2.517 15 F HA -0.316 4.211 4.527 0.000 0.000 0.434 15 F C 2.029 177.934 175.800 0.176 0.000 0.564 15 F CA 0.514 58.584 58.000 0.117 0.000 1.414 15 F CB -1.923 37.092 39.000 0.026 0.000 2.009 15 F HN 0.666 nan 8.300 nan 0.000 0.274 16 S N -0.562 115.383 115.700 0.409 0.000 2.603 16 S HA -0.070 4.401 4.470 0.000 0.000 0.229 16 S C 0.887 175.670 174.600 0.304 0.000 0.972 16 S CA 0.979 59.391 58.200 0.353 0.000 0.935 16 S CB -0.383 63.042 63.200 0.376 0.000 0.769 16 S HN 0.526 nan 8.310 nan 0.000 0.536 17 Y N 1.037 121.468 120.300 0.218 0.000 2.457 17 Y HA 0.509 5.059 4.550 0.000 0.000 0.263 17 Y C 0.876 176.885 175.900 0.181 0.000 1.164 17 Y CA -0.605 57.622 58.100 0.211 0.000 1.274 17 Y CB 0.124 38.685 38.460 0.168 0.000 1.097 17 Y HN 0.231 nan 8.280 nan 0.000 0.523 18 L N 0.593 121.988 121.223 0.286 0.000 2.448 18 L HA 0.374 4.714 4.340 0.000 0.000 0.258 18 L C -2.014 174.924 176.870 0.113 0.000 1.104 18 L CA -2.215 52.726 54.840 0.168 0.000 0.800 18 L CB 0.336 42.459 42.059 0.107 0.000 1.241 18 L HN -0.135 nan 8.230 nan 0.000 0.472 19 P HA 0.188 nan 4.420 nan 0.000 0.271 19 P C -2.489 174.825 177.300 0.023 0.000 1.218 19 P CA -0.992 62.134 63.100 0.043 0.000 0.780 19 P CB -0.374 31.338 31.700 0.019 0.000 0.901 20 P HA 0.024 nan 4.420 nan 0.000 0.267 20 P C -0.394 176.890 177.300 -0.027 0.000 1.201 20 P CA 0.322 63.435 63.100 0.021 0.000 0.775 20 P CB 0.273 31.992 31.700 0.032 0.000 0.854 21 L N 1.713 122.905 121.223 -0.051 0.000 2.319 21 L HA 0.196 4.536 4.340 0.000 0.000 0.280 21 L C 1.324 178.154 176.870 -0.066 0.000 1.099 21 L CA -0.499 54.277 54.840 -0.107 0.000 0.828 21 L CB 0.243 42.188 42.059 -0.190 0.000 1.150 21 L HN 0.475 nan 8.230 nan 0.000 0.442 22 T N -2.043 112.468 114.554 -0.072 0.000 2.856 22 T HA 0.013 4.363 4.350 0.000 0.000 0.306 22 T C 0.862 175.537 174.700 -0.042 0.000 1.062 22 T CA -0.744 61.327 62.100 -0.048 0.000 1.083 22 T CB 0.940 69.779 68.868 -0.048 0.000 0.984 22 T HN 0.503 nan 8.240 nan 0.000 0.542 23 D N 0.107 120.492 120.400 -0.024 0.000 2.271 23 D HA -0.125 4.516 4.640 0.000 0.000 0.207 23 D C 1.712 178.005 176.300 -0.013 0.000 0.983 23 D CA 1.281 55.274 54.000 -0.012 0.000 0.878 23 D CB -0.002 40.793 40.800 -0.009 0.000 0.920 23 D HN 0.916 nan 8.370 nan 0.000 0.479 24 E N 0.189 120.373 120.200 -0.027 0.000 2.216 24 E HA -0.081 4.270 4.350 0.000 0.000 0.192 24 E C 1.664 178.235 176.600 -0.048 0.000 0.973 24 E CA 0.148 56.531 56.400 -0.028 0.000 0.851 24 E CB 0.132 29.816 29.700 -0.028 0.000 0.804 24 E HN 0.221 nan 8.360 nan 0.000 0.477 25 Q N 0.560 120.311 119.800 -0.082 0.000 2.119 25 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 25 Q C 2.321 178.225 176.000 -0.160 0.000 0.972 25 Q CA 1.345 57.062 55.803 -0.142 0.000 0.847 25 Q CB 0.010 28.633 28.738 -0.192 0.000 0.903 25 Q HN 0.390 nan 8.270 nan 0.000 0.433 26 I N 0.571 121.077 120.570 -0.107 0.000 2.163 26 I HA -0.317 3.853 4.170 0.000 0.000 0.243 26 I C 2.407 178.560 176.117 0.060 0.000 1.085 26 I CA 1.148 62.438 61.300 -0.016 0.000 1.347 26 I CB -0.455 37.589 38.000 0.073 0.000 1.044 26 I HN 0.176 nan 8.210 nan 0.000 0.408 27 A N 0.644 123.485 122.820 0.035 0.000 1.933 27 A HA -0.150 4.170 4.320 0.000 0.000 0.218 27 A C 2.524 180.138 177.584 0.050 0.000 1.175 27 A CA 1.804 53.871 52.037 0.049 0.000 0.628 27 A CB -0.754 18.262 19.000 0.027 0.000 0.814 27 A HN 0.461 nan 8.150 nan 0.000 0.444 28 A N -1.074 121.754 122.820 0.012 0.000 1.933 28 A HA -0.165 4.155 4.320 0.000 0.000 0.218 28 A C 2.119 179.740 177.584 0.063 0.000 1.175 28 A CA 1.596 53.640 52.037 0.012 0.000 0.628 28 A CB -0.408 18.565 19.000 -0.046 0.000 0.814 28 A HN 0.499 nan 8.150 nan 0.000 0.444 29 Q N -0.216 119.621 119.800 0.062 0.000 2.084 29 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 29 Q C 2.309 178.493 176.000 0.307 0.000 0.978 29 Q CA 1.651 57.573 55.803 0.197 0.000 0.844 29 Q CB -0.877 27.979 28.738 0.196 0.000 0.898 29 Q HN 0.490 nan 8.270 nan 0.000 0.426 30 V N 1.926 121.985 119.914 0.242 0.000 2.490 30 V HA -0.219 3.901 4.120 0.000 0.000 0.250 30 V C 1.717 177.903 176.094 0.154 0.000 1.061 30 V CA 1.763 64.183 62.300 0.200 0.000 1.064 30 V CB -0.555 31.358 31.823 0.149 0.000 0.670 30 V HN 0.212 nan 8.190 nan 0.000 0.461 31 D N -0.726 119.756 120.400 0.138 0.000 2.097 31 D HA -0.206 4.434 4.640 0.000 0.000 0.195 31 D C 1.966 178.341 176.300 0.124 0.000 0.989 31 D CA 1.519 55.582 54.000 0.104 0.000 0.827 31 D CB -0.325 40.527 40.800 0.088 0.000 0.966 31 D HN 0.524 nan 8.370 nan 0.000 0.456 32 Y N 1.341 121.672 120.300 0.052 0.000 2.165 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 32 Y C 2.235 178.155 175.900 0.034 0.000 1.155 32 Y CA 1.097 59.225 58.100 0.048 0.000 1.164 32 Y CB -0.403 38.134 38.460 0.127 0.000 0.978 32 Y HN -0.051 nan 8.280 nan 0.000 0.513 33 I N -1.382 119.297 120.570 0.181 0.000 2.142 33 I HA -0.336 3.834 4.170 0.000 0.000 0.240 33 I C 2.194 178.286 176.117 -0.042 0.000 1.078 33 I CA 1.548 62.949 61.300 0.167 0.000 1.343 33 I CB -0.625 37.527 38.000 0.253 0.000 1.046 33 I HN 0.026 nan 8.210 nan 0.000 0.405 34 V N 0.986 120.890 119.914 -0.016 0.000 2.358 34 V HA -0.258 3.862 4.120 0.000 0.000 0.246 34 V C 2.726 178.733 176.094 -0.145 0.000 1.047 34 V CA 1.736 64.005 62.300 -0.051 0.000 1.035 34 V CB -1.121 30.701 31.823 -0.001 0.000 0.658 34 V HN 0.496 nan 8.190 nan 0.000 0.452 35 A N 0.476 123.195 122.820 -0.169 0.000 1.927 35 A HA -0.285 4.035 4.320 0.000 0.000 0.220 35 A C 2.013 179.365 177.584 -0.387 0.000 1.185 35 A CA 2.369 54.273 52.037 -0.222 0.000 0.639 35 A CB -0.624 18.274 19.000 -0.171 0.000 0.820 35 A HN 0.639 nan 8.150 nan 0.000 0.451 36 N N -1.633 116.654 118.700 -0.688 0.000 2.353 36 N HA 0.148 4.888 4.740 0.000 0.000 0.185 36 N C 1.073 176.049 175.510 -0.890 0.000 1.098 36 N CA 0.919 53.349 53.050 -1.035 0.000 0.872 36 N CB 0.541 37.751 38.487 -2.128 0.000 0.970 36 N HN 0.681 nan 8.380 nan 0.000 0.467 37 G N 0.350 108.838 108.800 -0.520 0.000 2.157 37 G HA2 -0.177 3.783 3.960 0.000 0.000 0.239 37 G HA3 -0.177 3.783 3.960 0.000 0.000 0.239 37 G C -0.284 174.608 174.900 -0.013 0.000 0.982 37 G CA -0.395 44.574 45.100 -0.218 0.000 0.650 37 G HN 0.152 nan 8.290 nan 0.000 0.527 38 W N 0.043 121.345 121.300 0.003 0.000 2.237 38 W HA 0.694 5.355 4.660 0.001 0.000 0.335 38 W C 0.520 177.072 176.519 0.055 0.000 1.230 38 W CA -1.546 55.819 57.345 0.033 0.000 1.253 38 W CB 0.092 29.549 29.460 -0.004 0.000 1.129 38 W HN 0.018 nan 8.180 nan 0.000 0.590 39 I N 4.841 125.619 120.570 0.347 0.000 2.322 39 I HA 0.120 4.290 4.170 0.000 0.000 0.292 39 I C -1.839 174.356 176.117 0.130 0.000 1.060 39 I CA -1.712 59.730 61.300 0.236 0.000 1.309 39 I CB 0.238 38.426 38.000 0.314 0.000 1.415 39 I HN -0.119 nan 8.210 nan 0.000 0.492 40 P HA 0.286 nan 4.420 nan 0.000 0.282 40 P C -0.854 176.439 177.300 -0.011 0.000 1.249 40 P CA -0.549 62.551 63.100 -0.001 0.000 0.806 40 P CB 1.319 33.038 31.700 0.032 0.000 0.984 41 C N 2.895 122.168 119.300 -0.046 0.000 3.170 41 C HA 0.653 5.114 4.460 0.000 0.000 0.319 41 C C -1.579 173.436 174.990 0.041 0.000 1.260 41 C CA -0.504 58.541 59.018 0.044 0.000 1.374 41 C CB 0.508 28.348 27.740 0.167 0.000 1.739 41 C HN 0.457 nan 8.230 nan 0.000 0.479 42 L N 3.404 124.729 121.223 0.169 0.000 2.346 42 L HA 0.691 5.031 4.340 0.000 0.000 0.274 42 L C -0.254 176.807 176.870 0.318 0.000 1.007 42 L CA -0.129 54.826 54.840 0.192 0.000 0.818 42 L CB 1.747 43.913 42.059 0.177 0.000 1.284 42 L HN 0.656 nan 8.230 nan 0.000 0.424 43 E N 2.257 122.632 120.200 0.292 0.000 2.312 43 E HA 0.671 5.022 4.350 0.000 0.000 0.267 43 E C -1.569 175.342 176.600 0.517 0.000 0.894 43 E CA -0.663 55.948 56.400 0.352 0.000 0.773 43 E CB 2.881 32.746 29.700 0.275 0.000 1.241 43 E HN 0.381 nan 8.360 nan 0.000 0.432 44 F N -0.522 119.588 119.950 0.267 0.000 2.662 44 F HA 0.913 5.441 4.527 0.000 0.000 0.312 44 F C -1.370 174.223 175.800 -0.345 0.000 1.113 44 F CA -1.067 56.933 58.000 -0.001 0.000 0.951 44 F CB 1.387 40.288 39.000 -0.164 0.000 1.344 44 F HN 0.485 nan 8.300 nan 0.000 0.462 45 A N 1.163 123.624 122.820 -0.598 0.000 2.574 45 A HA 0.625 4.945 4.320 0.000 0.000 0.297 45 A C -1.100 176.281 177.584 -0.339 0.000 1.062 45 A CA -0.846 50.739 52.037 -0.753 0.000 0.686 45 A CB 1.316 19.369 19.000 -1.579 0.000 1.285 45 A HN 0.983 nan 8.150 nan 0.000 0.403 46 E N 1.209 121.294 120.200 -0.192 0.000 2.391 46 E HA 0.529 4.879 4.350 0.000 0.000 0.255 46 E C 1.160 177.765 176.600 0.009 0.000 1.187 46 E CA -0.115 56.258 56.400 -0.045 0.000 0.941 46 E CB 0.660 30.359 29.700 -0.002 0.000 1.010 46 E HN 0.901 nan 8.360 nan 0.000 0.458 47 A N 1.591 124.467 122.820 0.093 0.000 1.958 47 A HA -0.304 4.016 4.320 0.000 0.000 0.221 47 A C 1.400 179.074 177.584 0.150 0.000 1.178 47 A CA 2.368 54.534 52.037 0.214 0.000 0.642 47 A CB -0.967 18.127 19.000 0.158 0.000 0.816 47 A HN 0.746 nan 8.150 nan 0.000 0.453 48 D N 0.006 120.449 120.400 0.072 0.000 2.106 48 D HA -0.058 4.582 4.640 0.000 0.000 0.203 48 D C 1.315 177.623 176.300 0.013 0.000 0.977 48 D CA 1.142 55.178 54.000 0.060 0.000 0.844 48 D CB -0.265 40.564 40.800 0.048 0.000 1.002 48 D HN 0.320 nan 8.370 nan 0.000 0.461 49 K N 0.860 121.231 120.400 -0.049 0.000 2.668 49 K HA 0.222 4.543 4.320 0.000 0.000 0.204 49 K C 1.072 177.566 176.600 -0.176 0.000 1.016 49 K CA 0.135 56.371 56.287 -0.086 0.000 1.131 49 K CB 0.203 32.633 32.500 -0.116 0.000 0.891 49 K HN 0.115 nan 8.250 nan 0.000 0.499 50 A N 0.044 122.733 122.820 -0.218 0.000 1.956 50 A HA 0.081 4.401 4.320 0.000 0.000 0.212 50 A C 0.452 177.898 177.584 -0.230 0.000 1.188 50 A CA 0.331 52.153 52.037 -0.358 0.000 0.675 50 A CB 0.058 18.567 19.000 -0.817 0.000 0.845 50 A HN 0.221 nan 8.150 nan 0.000 0.455 51 Y N -1.315 118.962 120.300 -0.038 0.000 2.387 51 Y HA 0.445 4.996 4.550 0.000 0.000 0.330 51 Y C 0.386 176.257 175.900 -0.049 0.000 1.133 51 Y CA -0.946 57.096 58.100 -0.096 0.000 1.152 51 Y CB 1.512 39.899 38.460 -0.121 0.000 1.215 51 Y HN -0.109 nan 8.280 nan 0.000 0.466 52 V N 3.913 123.897 119.914 0.116 0.000 2.485 52 V HA 0.100 4.220 4.120 0.000 0.000 0.287 52 V C 0.098 176.226 176.094 0.057 0.000 1.022 52 V CA 0.625 62.941 62.300 0.027 0.000 1.067 52 V CB -0.007 31.742 31.823 -0.123 0.000 0.967 52 V HN 0.899 nan 8.190 nan 0.000 0.479 53 S N 4.626 120.380 115.700 0.089 0.000 2.911 53 S HA 0.606 5.076 4.470 0.000 0.000 0.319 53 S C -0.469 174.208 174.600 0.128 0.000 1.154 53 S CA -0.439 57.821 58.200 0.099 0.000 0.857 53 S CB 2.104 65.349 63.200 0.074 0.000 1.279 53 S HN 0.776 nan 8.310 nan 0.000 0.593 54 N N -0.029 118.728 118.700 0.095 0.000 2.620 54 N HA 0.079 4.819 4.740 0.000 0.000 0.277 54 N C 0.227 175.743 175.510 0.010 0.000 1.726 54 N CA -0.268 52.834 53.050 0.087 0.000 0.840 54 N CB 0.573 39.118 38.487 0.096 0.000 1.379 54 N HN 0.772 nan 8.380 nan 0.000 0.506 55 E N 0.169 120.376 120.200 0.012 0.000 2.435 55 E HA 0.046 4.396 4.350 0.000 0.000 0.195 55 E C 0.419 176.968 176.600 -0.085 0.000 1.029 55 E CA 0.473 56.857 56.400 -0.027 0.000 0.865 55 E CB 0.126 29.827 29.700 0.002 0.000 0.833 55 E HN 0.157 nan 8.360 nan 0.000 0.510 56 S N 0.684 116.322 115.700 -0.104 0.000 2.501 56 S HA 0.210 4.680 4.470 0.000 0.000 0.220 56 S C 1.820 175.969 174.600 -0.751 0.000 0.997 56 S CA 0.438 58.498 58.200 -0.234 0.000 0.919 56 S CB 0.168 63.351 63.200 -0.028 0.000 0.778 56 S HN 0.482 nan 8.310 nan 0.000 0.523 57 A N 1.086 123.408 122.820 -0.830 0.000 2.216 57 A HA 0.118 4.438 4.320 0.000 0.000 0.214 57 A C 1.770 179.042 177.584 -0.520 0.000 1.160 57 A CA 0.448 51.806 52.037 -1.131 0.000 0.725 57 A CB -0.641 18.030 19.000 -0.548 0.000 0.784 57 A HN 0.542 nan 8.150 nan 0.000 0.472 58 I N -0.979 119.400 120.570 -0.319 0.000 2.700 58 I HA -0.181 3.990 4.170 0.000 0.000 0.261 58 I C 1.984 178.047 176.117 -0.089 0.000 1.219 58 I CA 0.938 62.151 61.300 -0.145 0.000 1.463 58 I CB -0.009 37.935 38.000 -0.093 0.000 1.092 58 I HN 0.303 nan 8.210 nan 0.000 0.452 59 R N -0.728 119.702 120.500 -0.118 0.000 2.334 59 R HA 0.205 4.545 4.340 0.000 0.000 0.216 59 R C 0.089 176.551 176.300 0.269 0.000 0.905 59 R CA -0.124 56.012 56.100 0.059 0.000 1.064 59 R CB 0.177 30.523 30.300 0.078 0.000 1.046 59 R HN 0.198 nan 8.270 nan 0.000 0.508 60 F N -0.269 119.617 119.950 -0.105 0.000 2.378 60 F HA 0.350 4.877 4.527 0.000 0.000 0.325 60 F C 1.636 177.387 175.800 -0.082 0.000 1.097 60 F CA -1.266 56.662 58.000 -0.121 0.000 1.079 60 F CB 1.113 40.007 39.000 -0.176 0.000 1.240 60 F HN -0.004 nan 8.300 nan 0.000 0.519 61 G N -0.003 108.843 108.800 0.077 0.000 2.873 61 G HA2 -0.022 3.939 3.960 0.000 0.000 0.170 61 G HA3 -0.022 3.939 3.960 0.000 0.000 0.170 61 G C 0.363 175.283 174.900 0.034 0.000 1.608 61 G CA -0.364 44.753 45.100 0.027 0.000 1.084 61 G HN 0.509 nan 8.290 nan 0.000 0.563 62 S N 0.115 115.815 115.700 -0.001 0.000 2.840 62 S HA 0.131 4.601 4.470 0.000 0.000 0.235 62 S C 1.206 175.797 174.600 -0.015 0.000 0.968 62 S CA 0.130 58.331 58.200 0.001 0.000 1.026 62 S CB -0.402 62.795 63.200 -0.006 0.000 0.788 62 S HN 0.675 nan 8.310 nan 0.000 0.487 63 V N -0.197 119.694 119.914 -0.039 0.000 2.982 63 V HA 0.348 4.469 4.120 0.000 0.000 0.368 63 V C 0.913 176.965 176.094 -0.069 0.000 1.350 63 V CA -0.064 62.174 62.300 -0.102 0.000 1.251 63 V CB -0.226 31.467 31.823 -0.217 0.000 1.284 63 V HN 0.408 nan 8.190 nan 0.000 0.533 64 S N -1.658 114.082 115.700 0.067 0.000 2.614 64 S HA 0.216 4.686 4.470 0.000 0.000 0.230 64 S C 0.526 175.147 174.600 0.036 0.000 0.952 64 S CA -0.231 58.066 58.200 0.163 0.000 0.949 64 S CB -0.966 62.355 63.200 0.203 0.000 0.786 64 S HN 0.569 nan 8.310 nan 0.000 0.478 65 C N 2.288 121.589 119.300 0.002 0.000 2.624 65 C HA 0.403 4.864 4.460 0.000 0.000 0.397 65 C C 1.281 176.250 174.990 -0.035 0.000 1.331 65 C CA -0.376 58.628 59.018 -0.024 0.000 1.716 65 C CB -1.733 26.004 27.740 -0.006 0.000 2.452 65 C HN 0.861 nan 8.230 nan 0.000 0.586 66 L N 3.185 124.345 121.223 -0.104 0.000 3.865 66 L HA -0.234 4.107 4.340 0.000 0.000 0.408 66 L C -0.328 176.477 176.870 -0.109 0.000 1.209 66 L CA 0.444 55.243 54.840 -0.068 0.000 0.940 66 L CB -1.632 40.458 42.059 0.050 0.000 1.971 66 L HN 0.823 nan 8.230 nan 0.000 0.899 67 Y N 0.101 120.148 120.300 -0.421 0.000 2.328 67 Y HA 0.623 5.174 4.550 0.000 0.000 0.336 67 Y C -0.441 175.131 175.900 -0.547 0.000 0.960 67 Y CA -0.678 57.264 58.100 -0.264 0.000 1.134 67 Y CB 0.890 39.385 38.460 0.057 0.000 1.166 67 Y HN 0.029 nan 8.280 nan 0.000 0.464 68 Y N 3.675 123.687 120.300 -0.480 0.000 2.457 68 Y HA 0.288 4.838 4.550 0.000 0.000 0.343 68 Y C -0.331 175.259 175.900 -0.516 0.000 0.994 68 Y CA -1.438 56.461 58.100 -0.336 0.000 1.031 68 Y CB 1.322 39.684 38.460 -0.163 0.000 1.246 68 Y HN 0.551 nan 8.280 nan 0.000 0.449 69 D N 2.620 122.929 120.400 -0.152 0.000 2.357 69 D HA 0.058 4.699 4.640 0.000 0.000 0.242 69 D C -0.053 176.244 176.300 -0.006 0.000 1.153 69 D CA 0.535 54.486 54.000 -0.083 0.000 0.918 69 D CB 0.539 41.359 40.800 0.034 0.000 1.181 69 D HN 0.695 nan 8.370 nan 0.000 0.435 70 N N 0.754 119.474 118.700 0.033 0.000 2.818 70 N HA -0.184 4.556 4.740 0.000 0.000 0.250 70 N C 0.845 176.425 175.510 0.117 0.000 1.108 70 N CA 0.398 53.517 53.050 0.115 0.000 0.745 70 N CB -0.839 37.717 38.487 0.115 0.000 1.104 70 N HN 0.493 nan 8.380 nan 0.000 0.557 71 R N -0.650 119.827 120.500 -0.039 0.000 2.075 71 R HA 0.027 4.367 4.340 0.000 0.000 0.226 71 R C 0.039 176.264 176.300 -0.126 0.000 1.114 71 R CA 0.849 56.843 56.100 -0.177 0.000 0.972 71 R CB -0.005 30.078 30.300 -0.362 0.000 0.869 71 R HN 0.152 nan 8.270 nan 0.000 0.437 72 Y N 0.043 120.380 120.300 0.061 0.000 2.496 72 Y HA -0.061 4.489 4.550 0.000 0.000 0.334 72 Y C 0.328 176.401 175.900 0.288 0.000 1.080 72 Y CA -0.504 57.654 58.100 0.097 0.000 1.355 72 Y CB 0.099 38.594 38.460 0.058 0.000 1.193 72 Y HN -0.004 nan 8.280 nan 0.000 0.523 73 W N 0.856 122.206 121.300 0.083 0.000 2.568 73 W HA 0.459 5.119 4.660 0.000 0.000 0.396 73 W C -0.194 176.218 176.519 -0.178 0.000 1.554 73 W CA -1.355 55.944 57.345 -0.077 0.000 1.605 73 W CB 0.278 29.682 29.460 -0.093 0.000 1.543 73 W HN 0.149 nan 8.180 nan 0.000 0.692 74 T N 2.380 116.788 114.554 -0.243 0.000 2.806 74 T HA 0.315 4.665 4.350 0.000 0.000 0.290 74 T C 0.023 174.498 174.700 -0.376 0.000 0.966 74 T CA -0.585 61.233 62.100 -0.471 0.000 1.060 74 T CB 0.537 68.848 68.868 -0.929 0.000 0.927 74 T HN 0.260 nan 8.240 nan 0.000 0.485 75 M N 4.514 124.065 119.600 -0.082 0.000 2.188 75 M HA 0.188 4.669 4.480 0.000 0.000 0.354 75 M C -0.383 176.091 176.300 0.289 0.000 1.342 75 M CA -0.504 54.863 55.300 0.112 0.000 1.117 75 M CB 0.507 33.156 32.600 0.080 0.000 1.670 75 M HN 0.722 nan 8.290 nan 0.000 0.466 76 W N 8.794 130.262 121.300 0.281 0.000 2.481 76 W HA 0.175 4.836 4.660 0.000 0.000 0.320 76 W C -0.075 176.551 176.519 0.179 0.000 1.209 76 W CA -0.038 57.505 57.345 0.330 0.000 1.400 76 W CB 0.332 29.970 29.460 0.297 0.000 1.361 76 W HN 0.949 nan 8.180 nan 0.000 0.456 77 K N 1.605 121.781 120.400 -0.374 0.000 1.979 77 K HA -0.304 4.016 4.320 0.000 0.000 0.143 77 K C -0.309 176.232 176.600 -0.098 0.000 1.185 77 K CA 1.661 57.745 56.287 -0.339 0.000 0.336 77 K CB -1.390 30.843 32.500 -0.446 0.000 0.680 77 K HN 0.522 nan 8.250 nan 0.000 0.783 78 L N 0.902 122.090 121.223 -0.058 0.000 2.283 78 L HA 0.531 4.871 4.340 0.000 0.000 0.259 78 L C -2.403 174.426 176.870 -0.068 0.000 1.027 78 L CA -2.266 52.558 54.840 -0.028 0.000 0.828 78 L CB 1.836 43.894 42.059 -0.003 0.000 1.380 78 L HN 0.342 nan 8.230 nan 0.000 0.425 79 P HA 0.191 nan 4.420 nan 0.000 0.272 79 P C -1.049 175.891 177.300 -0.601 0.000 1.223 79 P CA -0.058 62.830 63.100 -0.353 0.000 0.784 79 P CB 0.390 31.799 31.700 -0.486 0.000 0.923 80 M N 2.277 121.668 119.600 -0.348 0.000 2.589 80 M HA 0.291 4.771 4.480 0.000 0.000 0.340 80 M C -0.694 175.523 176.300 -0.139 0.000 1.308 80 M CA -0.206 54.984 55.300 -0.182 0.000 1.332 80 M CB -0.482 32.100 32.600 -0.029 0.000 1.219 80 M HN 0.135 nan 8.290 nan 0.000 0.467 81 F N 1.378 121.381 119.950 0.088 0.000 2.467 81 F HA 0.394 4.921 4.527 0.000 0.000 0.362 81 F C 1.556 177.394 175.800 0.063 0.000 1.090 81 F CA 0.487 58.534 58.000 0.079 0.000 1.202 81 F CB 0.481 39.517 39.000 0.059 0.000 1.113 81 F HN 0.881 nan 8.300 nan 0.000 0.541 82 G N 1.529 110.479 108.800 0.250 0.000 2.238 82 G HA2 -0.396 3.564 3.960 0.000 0.000 0.270 82 G HA3 -0.396 3.564 3.960 0.000 0.000 0.270 82 G C 0.659 175.621 174.900 0.103 0.000 0.977 82 G CA 0.184 45.372 45.100 0.148 0.000 0.639 82 G HN 0.925 nan 8.290 nan 0.000 0.544 83 C N 1.856 121.217 119.300 0.102 0.000 2.698 83 C HA 0.504 4.964 4.460 0.000 0.000 0.394 83 C C 1.608 176.633 174.990 0.058 0.000 1.358 83 C CA -0.086 58.975 59.018 0.071 0.000 1.428 83 C CB -1.265 26.512 27.740 0.062 0.000 2.259 83 C HN 0.397 nan 8.230 nan 0.000 0.614 84 R N 2.857 123.385 120.500 0.047 0.000 3.351 84 R HA 0.233 4.573 4.340 0.000 0.000 0.296 84 R C -0.371 175.946 176.300 0.028 0.000 1.427 84 R CA 0.073 56.192 56.100 0.032 0.000 1.257 84 R CB -0.318 29.994 30.300 0.021 0.000 1.378 84 R HN 0.710 nan 8.270 nan 0.000 0.610 85 D N -0.657 119.764 120.400 0.036 0.000 2.446 85 D HA 0.215 4.855 4.640 0.000 0.000 0.251 85 D C -1.919 174.405 176.300 0.039 0.000 1.137 85 D CA -2.499 51.521 54.000 0.034 0.000 0.890 85 D CB 1.770 42.591 40.800 0.035 0.000 1.071 85 D HN -0.085 nan 8.370 nan 0.000 0.528 86 P HA -0.154 nan 4.420 nan 0.000 0.216 86 P C 1.907 179.233 177.300 0.043 0.000 1.153 86 P CA 0.945 64.071 63.100 0.045 0.000 0.858 86 P CB 0.184 31.909 31.700 0.041 0.000 0.789 87 M N -0.804 118.817 119.600 0.036 0.000 2.082 87 M HA -0.240 4.240 4.480 0.000 0.000 0.258 87 M C 2.213 178.536 176.300 0.037 0.000 1.069 87 M CA 1.842 57.161 55.300 0.032 0.000 1.102 87 M CB -1.680 30.936 32.600 0.027 0.000 1.336 87 M HN 0.112 nan 8.290 nan 0.000 0.404 88 Q N -0.278 119.546 119.800 0.042 0.000 2.230 88 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 88 Q C 1.972 178.007 176.000 0.058 0.000 0.963 88 Q CA 0.945 56.777 55.803 0.049 0.000 0.866 88 Q CB 0.270 29.038 28.738 0.050 0.000 0.931 88 Q HN 0.347 nan 8.270 nan 0.000 0.452 89 V N 0.775 120.722 119.914 0.056 0.000 2.270 89 V HA -0.273 3.847 4.120 0.000 0.000 0.245 89 V C 2.271 178.394 176.094 0.048 0.000 1.043 89 V CA 1.387 63.722 62.300 0.059 0.000 1.014 89 V CB -0.486 31.373 31.823 0.061 0.000 0.645 89 V HN 0.347 nan 8.190 nan 0.000 0.447 90 L N -0.485 120.764 121.223 0.044 0.000 2.129 90 L HA -0.210 4.130 4.340 0.000 0.000 0.212 90 L C 2.752 179.632 176.870 0.016 0.000 1.087 90 L CA 1.703 56.561 54.840 0.031 0.000 0.757 90 L CB -0.561 41.518 42.059 0.032 0.000 0.896 90 L HN 0.233 nan 8.230 nan 0.000 0.434 91 R N -0.599 119.917 120.500 0.026 0.000 2.092 91 R HA -0.117 4.223 4.340 0.000 0.000 0.231 91 R C 2.164 178.479 176.300 0.025 0.000 1.119 91 R CA 0.920 57.034 56.100 0.024 0.000 0.970 91 R CB -0.169 30.154 30.300 0.038 0.000 0.864 91 R HN 0.347 nan 8.270 nan 0.000 0.440 92 E N 0.757 120.988 120.200 0.051 0.000 2.150 92 E HA -0.122 4.229 4.350 0.000 0.000 0.193 92 E C 2.039 178.580 176.600 -0.099 0.000 0.985 92 E CA 0.785 57.230 56.400 0.075 0.000 0.814 92 E CB -0.070 29.739 29.700 0.181 0.000 0.752 92 E HN 0.374 nan 8.360 nan 0.000 0.466 93 I N 0.484 121.004 120.570 -0.083 0.000 2.163 93 I HA -0.271 3.900 4.170 0.000 0.000 0.243 93 I C 2.418 178.426 176.117 -0.182 0.000 1.085 93 I CA 0.880 62.098 61.300 -0.137 0.000 1.347 93 I CB -0.361 37.606 38.000 -0.054 0.000 1.044 93 I HN -0.057 nan 8.210 nan 0.000 0.408 94 V N 1.025 120.869 119.914 -0.117 0.000 2.295 94 V HA -0.295 3.825 4.120 0.000 0.000 0.246 94 V C 2.741 178.739 176.094 -0.160 0.000 1.049 94 V CA 2.001 64.234 62.300 -0.112 0.000 1.024 94 V CB -1.008 30.780 31.823 -0.057 0.000 0.648 94 V HN 0.507 nan 8.190 nan 0.000 0.447 95 A N -1.145 121.592 122.820 -0.140 0.000 1.940 95 A HA -0.311 4.010 4.320 0.000 0.000 0.219 95 A C 2.424 179.770 177.584 -0.396 0.000 1.176 95 A CA 2.297 54.270 52.037 -0.107 0.000 0.631 95 A CB -1.090 17.983 19.000 0.121 0.000 0.814 95 A HN 0.639 nan 8.150 nan 0.000 0.446 96 C N -0.490 118.304 119.300 -0.842 0.000 2.518 96 C HA -0.058 4.402 4.460 0.000 0.000 0.279 96 C C 3.230 177.827 174.990 -0.655 0.000 1.279 96 C CA 2.157 60.302 59.018 -1.455 0.000 1.703 96 C CB -1.324 25.420 27.740 -1.659 0.000 2.072 96 C HN 0.742 nan 8.230 nan 0.000 0.487 97 T N -0.391 113.919 114.554 -0.407 0.000 2.759 97 T HA -0.225 4.125 4.350 0.000 0.000 0.269 97 T C 1.781 176.361 174.700 -0.200 0.000 1.042 97 T CA 1.996 63.955 62.100 -0.236 0.000 1.140 97 T CB -0.459 68.307 68.868 -0.169 0.000 0.864 97 T HN 0.486 nan 8.240 nan 0.000 0.455 98 K N 2.220 122.494 120.400 -0.210 0.000 2.032 98 K HA 0.160 4.480 4.320 0.000 0.000 0.209 98 K C 2.480 178.956 176.600 -0.206 0.000 1.048 98 K CA 1.604 57.791 56.287 -0.168 0.000 0.927 98 K CB -1.122 31.300 32.500 -0.129 0.000 0.712 98 K HN 0.475 nan 8.250 nan 0.000 0.441 99 A N -1.093 121.559 122.820 -0.281 0.000 2.014 99 A HA 0.056 4.376 4.320 0.000 0.000 0.218 99 A C 0.389 177.535 177.584 -0.730 0.000 1.163 99 A CA 0.826 52.609 52.037 -0.424 0.000 0.652 99 A CB -0.185 18.636 19.000 -0.298 0.000 0.808 99 A HN 0.247 nan 8.150 nan 0.000 0.449 100 F N -0.632 119.166 119.950 -0.253 0.000 2.660 100 F HA 0.307 4.834 4.527 0.000 0.000 0.352 100 F C -1.811 173.872 175.800 -0.194 0.000 1.257 100 F CA -1.679 56.183 58.000 -0.229 0.000 1.200 100 F CB 1.713 40.496 39.000 -0.361 0.000 1.473 100 F HN 0.032 nan 8.300 nan 0.000 0.561 101 P HA -0.118 nan 4.420 nan 0.000 0.223 101 P C 0.730 177.991 177.300 -0.064 0.000 1.151 101 P CA 1.305 64.363 63.100 -0.069 0.000 0.787 101 P CB 0.552 32.207 31.700 -0.074 0.000 0.788 102 D N -0.685 119.699 120.400 -0.026 0.000 2.349 102 D HA 0.216 4.856 4.640 0.000 0.000 0.214 102 D C 0.675 176.926 176.300 -0.080 0.000 1.063 102 D CA -0.006 53.964 54.000 -0.050 0.000 0.847 102 D CB 0.394 41.190 40.800 -0.007 0.000 0.933 102 D HN 0.077 nan 8.370 nan 0.000 0.513 103 A N -0.015 122.773 122.820 -0.053 0.000 2.279 103 A HA 0.444 4.764 4.320 0.000 0.000 0.303 103 A C -0.701 176.772 177.584 -0.185 0.000 1.108 103 A CA -0.412 51.585 52.037 -0.067 0.000 0.830 103 A CB 0.421 19.432 19.000 0.018 0.000 1.106 103 A HN 0.027 nan 8.150 nan 0.000 0.493 104 Y N 0.194 120.358 120.300 -0.226 0.000 2.359 104 Y HA 0.419 4.970 4.550 0.000 0.000 0.330 104 Y C 0.274 176.103 175.900 -0.119 0.000 1.143 104 Y CA 0.511 58.457 58.100 -0.257 0.000 1.318 104 Y CB 1.154 39.358 38.460 -0.426 0.000 1.234 104 Y HN 0.329 nan 8.280 nan 0.000 0.522 105 V N 4.513 124.523 119.914 0.161 0.000 2.686 105 V HA 0.608 4.728 4.120 0.000 0.000 0.306 105 V C -0.789 175.433 176.094 0.212 0.000 1.065 105 V CA -1.179 61.254 62.300 0.221 0.000 0.894 105 V CB 2.070 33.923 31.823 0.050 0.000 1.004 105 V HN 0.794 nan 8.190 nan 0.000 0.424 106 R N 3.447 124.085 120.500 0.230 0.000 2.795 106 R HA 0.881 5.221 4.340 0.000 0.000 0.275 106 R C -1.660 174.568 176.300 -0.119 0.000 0.981 106 R CA -0.910 55.191 56.100 0.001 0.000 0.917 106 R CB 2.193 32.431 30.300 -0.104 0.000 1.202 106 R HN 0.522 nan 8.270 nan 0.000 0.469 107 L N 2.741 123.752 121.223 -0.353 0.000 2.282 107 L HA 0.578 4.918 4.340 0.000 0.000 0.288 107 L C -0.733 175.841 176.870 -0.493 0.000 1.033 107 L CA -0.507 54.087 54.840 -0.409 0.000 0.807 107 L CB 1.834 43.578 42.059 -0.525 0.000 1.209 107 L HN 0.673 nan 8.230 nan 0.000 0.423 108 V N 2.238 121.933 119.914 -0.365 0.000 3.001 108 V HA 1.050 5.170 4.120 0.000 0.000 0.314 108 V C -0.533 175.259 176.094 -0.504 0.000 1.099 108 V CA -0.304 61.723 62.300 -0.455 0.000 0.989 108 V CB 1.418 32.937 31.823 -0.506 0.000 1.040 108 V HN 1.083 nan 8.190 nan 0.000 0.434 109 A N 2.513 124.997 122.820 -0.561 0.000 2.393 109 A HA 0.923 5.243 4.320 0.000 0.000 0.306 109 A C -1.342 175.861 177.584 -0.635 0.000 1.050 109 A CA -0.451 51.308 52.037 -0.463 0.000 0.724 109 A CB 1.312 20.253 19.000 -0.099 0.000 1.248 109 A HN 0.823 nan 8.150 nan 0.000 0.424 110 F N 1.167 121.094 119.950 -0.039 0.000 2.436 110 F HA 0.421 4.948 4.527 0.000 0.000 0.340 110 F C 0.321 176.087 175.800 -0.057 0.000 1.113 110 F CA -0.684 57.279 58.000 -0.062 0.000 1.022 110 F CB 1.620 40.633 39.000 0.022 0.000 1.128 110 F HN 0.558 nan 8.300 nan 0.000 0.466 111 D N 2.260 122.653 120.400 -0.012 0.000 2.277 111 D HA 0.055 4.696 4.640 0.000 0.000 0.249 111 D C 0.658 177.043 176.300 0.142 0.000 1.134 111 D CA -0.141 53.887 54.000 0.048 0.000 0.863 111 D CB 0.732 41.461 40.800 -0.118 0.000 1.143 111 D HN 0.608 nan 8.370 nan 0.000 0.458 112 N N 3.342 122.152 118.700 0.183 0.000 2.299 112 N HA -0.097 4.643 4.740 0.000 0.000 0.187 112 N C 0.738 176.299 175.510 0.086 0.000 1.099 112 N CA 0.200 53.326 53.050 0.126 0.000 0.867 112 N CB 0.280 38.846 38.487 0.132 0.000 0.974 112 N HN 0.345 nan 8.380 nan 0.000 0.477 113 Q N 1.424 121.286 119.800 0.102 0.000 2.008 113 Q HA 0.072 4.412 4.340 0.000 0.000 0.196 113 Q C 1.441 177.474 176.000 0.056 0.000 0.973 113 Q CA 1.241 57.091 55.803 0.078 0.000 0.826 113 Q CB -0.173 28.623 28.738 0.098 0.000 0.894 113 Q HN 0.438 nan 8.270 nan 0.000 0.439 114 K N 0.785 121.219 120.400 0.056 0.000 2.366 114 K HA -0.052 4.268 4.320 0.000 0.000 0.198 114 K C 0.293 176.908 176.600 0.024 0.000 1.044 114 K CA 0.044 56.351 56.287 0.033 0.000 0.973 114 K CB 0.096 32.608 32.500 0.020 0.000 0.767 114 K HN 0.209 nan 8.250 nan 0.000 0.475 115 Q N 0.712 120.533 119.800 0.035 0.000 2.453 115 Q HA -0.195 4.145 4.340 0.000 0.000 0.330 115 Q C -1.598 174.421 176.000 0.032 0.000 1.417 115 Q CA 0.090 55.911 55.803 0.030 0.000 0.902 115 Q CB -0.993 27.751 28.738 0.011 0.000 1.154 115 Q HN 0.120 nan 8.270 nan 0.000 0.395 116 V N 0.862 120.804 119.914 0.048 0.000 3.087 116 V HA 0.342 4.462 4.120 0.000 0.000 0.306 116 V C -0.852 175.305 176.094 0.105 0.000 1.187 116 V CA -0.522 61.809 62.300 0.052 0.000 0.999 116 V CB 2.133 33.951 31.823 -0.008 0.000 1.049 116 V HN 0.469 nan 8.190 nan 0.000 0.431 117 Q N 2.545 122.433 119.800 0.147 0.000 2.289 117 Q HA 0.167 4.507 4.340 0.000 0.000 0.273 117 Q C 0.088 175.975 176.000 -0.188 0.000 1.029 117 Q CA 0.404 56.210 55.803 0.004 0.000 0.896 117 Q CB 0.998 29.719 28.738 -0.028 0.000 1.182 117 Q HN 0.750 nan 8.270 nan 0.000 0.385 118 I N 4.651 125.011 120.570 -0.350 0.000 4.035 118 I HA 0.184 4.354 4.170 0.000 0.000 0.321 118 I C -0.184 175.697 176.117 -0.394 0.000 1.289 118 I CA 0.284 61.291 61.300 -0.487 0.000 1.236 118 I CB 0.597 37.997 38.000 -1.001 0.000 1.076 118 I HN 0.795 nan 8.210 nan 0.000 0.418 119 M N -1.226 118.189 119.600 -0.309 0.000 2.732 119 M HA 0.711 5.191 4.480 0.000 0.000 0.272 119 M C -1.185 174.996 176.300 -0.199 0.000 1.203 119 M CA -0.474 54.729 55.300 -0.161 0.000 0.841 119 M CB 1.795 34.414 32.600 0.031 0.000 1.685 119 M HN -0.163 nan 8.290 nan 0.000 0.492 120 G N 2.166 110.883 108.800 -0.138 0.000 2.657 120 G HA2 0.590 4.550 3.960 0.000 0.000 0.303 120 G HA3 0.590 4.550 3.960 0.000 0.000 0.303 120 G C -1.921 172.929 174.900 -0.083 0.000 1.457 120 G CA -0.671 44.286 45.100 -0.237 0.000 0.982 120 G HN 1.265 nan 8.290 nan 0.000 0.583 121 F N 0.555 120.497 119.950 -0.014 0.000 2.643 121 F HA 0.854 5.382 4.527 0.000 0.000 0.314 121 F C -1.142 174.685 175.800 0.044 0.000 1.096 121 F CA -1.811 56.226 58.000 0.061 0.000 0.953 121 F CB 1.507 40.660 39.000 0.255 0.000 1.345 121 F HN 0.490 nan 8.300 nan 0.000 0.468 122 L N 2.185 123.578 121.223 0.282 0.000 2.349 122 L HA 0.504 4.844 4.340 0.000 0.000 0.275 122 L C 0.549 177.539 176.870 0.200 0.000 1.115 122 L CA -0.065 54.844 54.840 0.115 0.000 0.820 122 L CB 1.683 43.731 42.059 -0.018 0.000 1.135 122 L HN 0.776 nan 8.230 nan 0.000 0.445 123 V N 0.907 120.876 119.914 0.090 0.000 3.455 123 V HA 0.335 4.455 4.120 0.000 0.000 0.250 123 V C 0.263 176.356 176.094 -0.001 0.000 1.230 123 V CA 0.131 62.486 62.300 0.091 0.000 1.105 123 V CB -0.326 31.542 31.823 0.075 0.000 0.850 123 V HN 0.824 nan 8.190 nan 0.000 0.461 124 Q N 0.964 120.736 119.800 -0.047 0.000 2.285 124 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 124 Q C -0.820 175.049 176.000 -0.218 0.000 1.030 124 Q CA -0.614 55.117 55.803 -0.121 0.000 0.788 124 Q CB 2.410 31.078 28.738 -0.117 0.000 1.266 124 Q HN 0.515 nan 8.270 nan 0.000 0.438 125 R N 4.018 124.329 120.500 -0.316 0.000 2.428 125 R HA 0.550 4.890 4.340 0.000 0.000 0.294 125 R C -2.270 173.722 176.300 -0.515 0.000 1.000 125 R CA -1.857 53.916 56.100 -0.546 0.000 0.960 125 R CB 0.961 30.939 30.300 -0.537 0.000 1.076 125 R HN 0.497 nan 8.270 nan 0.000 0.475 126 P HA 0.038 nan 4.420 nan 0.000 0.272 126 P C -0.402 176.753 177.300 -0.242 0.000 1.230 126 P CA -0.317 62.545 63.100 -0.397 0.000 0.788 126 P CB 0.817 32.271 31.700 -0.410 0.000 0.949 127 K N 0.688 121.007 120.400 -0.135 0.000 2.167 127 K HA -0.034 4.286 4.320 0.000 0.000 0.203 127 K C 1.749 178.344 176.600 -0.009 0.000 1.052 127 K CA 1.574 57.825 56.287 -0.061 0.000 0.956 127 K CB -1.294 31.181 32.500 -0.042 0.000 0.735 127 K HN 0.621 nan 8.250 nan 0.000 0.451 128 T N -1.226 113.318 114.554 -0.017 0.000 3.098 128 T HA 0.120 4.470 4.350 0.000 0.000 0.266 128 T C 0.873 175.613 174.700 0.068 0.000 1.145 128 T CA 0.307 62.421 62.100 0.023 0.000 1.092 128 T CB -0.249 68.629 68.868 0.017 0.000 0.908 128 T HN 0.097 nan 8.240 nan 0.000 0.526 129 A N 2.680 125.542 122.820 0.071 0.000 2.522 129 A HA 0.384 4.705 4.320 0.000 0.000 0.256 129 A C 1.383 179.147 177.584 0.300 0.000 1.086 129 A CA -0.609 51.537 52.037 0.181 0.000 0.763 129 A CB -0.027 19.046 19.000 0.121 0.000 1.024 129 A HN 0.693 nan 8.150 nan 0.000 0.502 130 R N 1.628 122.279 120.500 0.252 0.000 2.508 130 R HA 0.104 4.445 4.340 0.000 0.000 0.300 130 R C -0.796 175.601 176.300 0.161 0.000 0.970 130 R CA 0.528 56.730 56.100 0.169 0.000 1.102 130 R CB 0.202 30.558 30.300 0.094 0.000 1.246 130 R HN 0.608 nan 8.270 nan 0.000 0.539 131 D N 0.915 121.486 120.400 0.286 0.000 2.363 131 D HA 0.041 4.681 4.640 0.000 0.000 0.214 131 D C 0.315 176.794 176.300 0.297 0.000 1.093 131 D CA -0.480 53.663 54.000 0.238 0.000 0.837 131 D CB -0.201 40.743 40.800 0.239 0.000 0.948 131 D HN 0.375 nan 8.370 nan 0.000 0.507 132 F N -0.549 119.480 119.950 0.132 0.000 2.557 132 F HA 0.723 5.250 4.527 0.000 0.000 0.336 132 F C -0.519 175.300 175.800 0.033 0.000 1.058 132 F CA -1.148 56.920 58.000 0.114 0.000 0.988 132 F CB 1.337 40.447 39.000 0.183 0.000 1.275 132 F HN -0.357 nan 8.300 nan 0.000 0.488 133 Q N 2.309 121.990 119.800 -0.200 0.000 2.353 133 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 133 Q C -2.639 173.214 176.000 -0.244 0.000 1.045 133 Q CA -2.100 53.478 55.803 -0.375 0.000 0.811 133 Q CB 1.988 30.570 28.738 -0.261 0.000 1.305 133 Q HN 0.456 nan 8.270 nan 0.000 0.447 134 P HA -0.029 nan 4.420 nan 0.000 0.267 134 P C 0.189 177.456 177.300 -0.056 0.000 1.200 134 P CA 0.232 63.291 63.100 -0.069 0.000 0.772 134 P CB 0.612 32.255 31.700 -0.094 0.000 0.855 135 A N 3.440 126.264 122.820 0.007 0.000 2.032 135 A HA -0.246 4.074 4.320 0.000 0.000 0.221 135 A C 1.814 179.373 177.584 -0.042 0.000 1.165 135 A CA 1.977 54.012 52.037 -0.002 0.000 0.645 135 A CB -1.083 17.942 19.000 0.042 0.000 0.807 135 A HN 0.764 nan 8.150 nan 0.000 0.453 136 N N -0.888 117.781 118.700 -0.051 0.000 2.395 136 N HA -0.052 4.689 4.740 0.000 0.000 0.175 136 N C 1.079 176.527 175.510 -0.104 0.000 1.029 136 N CA 0.825 53.841 53.050 -0.058 0.000 0.897 136 N CB -0.201 38.263 38.487 -0.037 0.000 0.991 136 N HN 0.416 nan 8.380 nan 0.000 0.441 137 K N 0.609 120.925 120.400 -0.140 0.000 2.520 137 K HA 0.234 4.554 4.320 0.000 0.000 0.205 137 K C 1.209 177.648 176.600 -0.268 0.000 1.035 137 K CA -0.202 55.980 56.287 -0.175 0.000 1.188 137 K CB 0.297 32.701 32.500 -0.160 0.000 0.894 137 K HN 0.135 nan 8.250 nan 0.000 0.497 138 R N -0.155 120.128 120.500 -0.363 0.000 2.161 138 R HA 0.005 4.346 4.340 0.000 0.000 0.213 138 R C 0.344 176.165 176.300 -0.799 0.000 1.055 138 R CA 0.578 56.266 56.100 -0.686 0.000 0.996 138 R CB 0.436 30.180 30.300 -0.927 0.000 0.901 138 R HN 0.045 nan 8.270 nan 0.000 0.456 139 S N -0.099 115.341 115.700 -0.432 0.000 2.532 139 S HA 0.535 5.005 4.470 0.000 0.000 0.299 139 S C -0.113 174.416 174.600 -0.118 0.000 1.105 139 S CA -1.019 57.051 58.200 -0.218 0.000 1.018 139 S CB 1.962 65.154 63.200 -0.013 0.000 1.021 139 S HN 0.001 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.864 119.914 -0.083 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 140 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556