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 2v67_1_L 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 32.653 32.600 0.088 0.000 1.302 3 V N 1.661 121.633 119.914 0.097 0.000 2.370 3 V HA 0.331 4.451 4.120 0.000 0.000 0.283 3 V C -0.620 175.570 176.094 0.161 0.000 1.023 3 V CA -0.357 62.015 62.300 0.120 0.000 0.857 3 V CB 1.757 33.621 31.823 0.069 0.000 0.985 3 V HN 0.835 nan 8.190 nan 0.000 0.443 4 W N 4.410 125.722 121.300 0.020 0.000 2.368 4 W HA 0.133 4.793 4.660 0.000 0.000 0.316 4 W C 0.532 177.061 176.519 0.017 0.000 1.375 4 W CA 0.111 57.471 57.345 0.026 0.000 1.261 4 W CB 1.155 30.640 29.460 0.042 0.000 1.298 4 W HN 0.596 nan 8.180 nan 0.000 0.539 5 T N 8.062 122.431 114.554 -0.309 0.000 2.870 5 T HA 0.097 4.447 4.350 0.000 0.000 0.300 5 T C -1.002 173.630 174.700 -0.113 0.000 0.989 5 T CA -1.171 60.815 62.100 -0.190 0.000 1.139 5 T CB 1.234 69.965 68.868 -0.229 0.000 0.920 5 T HN 0.387 nan 8.240 nan 0.000 0.537 6 P HA 0.162 nan 4.420 nan 0.000 0.251 6 P C -0.220 177.070 177.300 -0.018 0.000 1.223 6 P CA 0.043 63.158 63.100 0.024 0.000 0.796 6 P CB 0.267 31.992 31.700 0.042 0.000 1.068 7 V N 1.298 121.181 119.914 -0.052 0.000 2.394 7 V HA 0.217 4.337 4.120 0.000 0.000 0.282 7 V C 0.447 176.498 176.094 -0.072 0.000 1.031 7 V CA -0.629 61.639 62.300 -0.053 0.000 0.881 7 V CB -0.136 31.656 31.823 -0.052 0.000 0.982 7 V HN 0.143 nan 8.190 nan 0.000 0.451 8 N N 3.591 122.259 118.700 -0.053 0.000 2.714 8 N HA -0.243 4.497 4.740 0.000 0.000 0.252 8 N C 0.361 175.842 175.510 -0.048 0.000 1.014 8 N CA 0.912 53.934 53.050 -0.045 0.000 0.735 8 N CB -0.809 37.640 38.487 -0.064 0.000 0.924 8 N HN 0.876 nan 8.380 nan 0.000 0.540 9 N N 0.072 118.749 118.700 -0.038 0.000 2.497 9 N HA 0.059 4.799 4.740 0.000 0.000 0.284 9 N C -0.808 174.719 175.510 0.030 0.000 1.459 9 N CA -0.369 52.657 53.050 -0.040 0.000 0.899 9 N CB 0.404 38.810 38.487 -0.135 0.000 1.316 9 N HN 0.169 nan 8.380 nan 0.000 0.500 10 K N 0.861 121.295 120.400 0.058 0.000 2.382 10 K HA 0.156 4.476 4.320 0.000 0.000 0.275 10 K C 0.193 176.895 176.600 0.169 0.000 1.009 10 K CA 0.234 56.540 56.287 0.031 0.000 0.970 10 K CB 0.887 33.300 32.500 -0.146 0.000 0.934 10 K HN 0.162 nan 8.250 nan 0.000 0.479 11 M N 1.373 121.052 119.600 0.132 0.000 2.849 11 M HA 0.367 4.847 4.480 0.000 0.000 0.299 11 M C -0.262 176.157 176.300 0.199 0.000 1.223 11 M CA -0.424 54.981 55.300 0.175 0.000 0.856 11 M CB 0.610 33.285 32.600 0.123 0.000 1.680 11 M HN 0.534 nan 8.290 nan 0.000 0.506 12 F N 0.498 120.546 119.950 0.163 0.000 2.605 12 F HA 0.194 4.721 4.527 0.000 0.000 0.391 12 F C 0.353 176.194 175.800 0.068 0.000 1.429 12 F CA -0.031 58.039 58.000 0.117 0.000 1.138 12 F CB 0.488 39.554 39.000 0.109 0.000 1.198 12 F HN 0.544 nan 8.300 nan 0.000 0.516 13 E N -0.950 119.343 120.200 0.155 0.000 3.303 13 E HA -0.254 4.096 4.350 0.000 0.000 0.309 13 E C 0.041 176.702 176.600 0.101 0.000 1.470 13 E CA 1.240 57.689 56.400 0.082 0.000 1.869 13 E CB -1.109 28.577 29.700 -0.024 0.000 1.914 13 E HN 0.178 nan 8.360 nan 0.000 0.498 14 T N 1.035 115.570 114.554 -0.033 0.000 2.871 14 T HA 0.234 4.584 4.350 0.000 0.000 0.296 14 T C 0.932 175.563 174.700 -0.115 0.000 0.998 14 T CA 1.191 63.157 62.100 -0.223 0.000 1.162 14 T CB -0.499 68.077 68.868 -0.487 0.000 0.947 14 T HN 0.448 nan 8.240 nan 0.000 0.536 15 F N 0.020 120.040 119.950 0.117 0.000 2.656 15 F HA -0.318 4.209 4.527 0.000 0.000 0.381 15 F C 2.076 177.964 175.800 0.147 0.000 0.603 15 F CA 0.451 58.502 58.000 0.084 0.000 1.335 15 F CB -2.136 36.842 39.000 -0.037 0.000 1.836 15 F HN 0.669 nan 8.300 nan 0.000 0.290 16 S N -0.726 115.192 115.700 0.363 0.000 2.507 16 S HA -0.128 4.343 4.470 0.000 0.000 0.235 16 S C 0.957 175.677 174.600 0.200 0.000 0.988 16 S CA 1.240 59.608 58.200 0.281 0.000 0.944 16 S CB -0.428 62.937 63.200 0.275 0.000 0.762 16 S HN 0.543 nan 8.310 nan 0.000 0.526 17 Y N 1.302 121.723 120.300 0.201 0.000 2.457 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.263 17 Y C 0.880 176.879 175.900 0.166 0.000 1.164 17 Y CA -0.574 57.647 58.100 0.200 0.000 1.274 17 Y CB -0.025 38.535 38.460 0.166 0.000 1.097 17 Y HN 0.217 nan 8.280 nan 0.000 0.523 18 L N 0.472 121.849 121.223 0.256 0.000 2.400 18 L HA 0.399 4.739 4.340 0.000 0.000 0.264 18 L C -1.998 174.929 176.870 0.096 0.000 1.061 18 L CA -2.265 52.663 54.840 0.147 0.000 0.799 18 L CB 0.391 42.501 42.059 0.085 0.000 1.240 18 L HN -0.143 nan 8.230 nan 0.000 0.461 19 P HA 0.143 nan 4.420 nan 0.000 0.269 19 P C -2.493 174.816 177.300 0.015 0.000 1.215 19 P CA -0.828 62.293 63.100 0.034 0.000 0.780 19 P CB -0.381 31.325 31.700 0.011 0.000 0.898 20 P HA 0.049 nan 4.420 nan 0.000 0.266 20 P C -0.336 176.948 177.300 -0.026 0.000 1.195 20 P CA 0.234 63.342 63.100 0.013 0.000 0.768 20 P CB 0.256 31.970 31.700 0.023 0.000 0.838 21 L N 2.303 123.498 121.223 -0.047 0.000 2.455 21 L HA 0.113 4.453 4.340 0.000 0.000 0.272 21 L C 1.405 178.245 176.870 -0.051 0.000 1.174 21 L CA -0.118 54.664 54.840 -0.096 0.000 0.869 21 L CB -0.174 41.791 42.059 -0.156 0.000 1.130 21 L HN 0.489 nan 8.230 nan 0.000 0.474 22 T N -1.945 112.573 114.554 -0.060 0.000 2.828 22 T HA 0.066 4.416 4.350 0.000 0.000 0.290 22 T C 0.849 175.532 174.700 -0.028 0.000 1.019 22 T CA -0.833 61.245 62.100 -0.037 0.000 1.031 22 T CB 1.154 69.999 68.868 -0.039 0.000 1.001 22 T HN 0.495 nan 8.240 nan 0.000 0.531 23 D N -0.004 120.388 120.400 -0.013 0.000 2.182 23 D HA -0.115 4.525 4.640 0.000 0.000 0.201 23 D C 1.791 178.089 176.300 -0.003 0.000 0.986 23 D CA 1.305 55.304 54.000 -0.001 0.000 0.847 23 D CB -0.153 40.647 40.800 -0.000 0.000 0.942 23 D HN 0.876 nan 8.370 nan 0.000 0.467 24 E N 0.338 120.528 120.200 -0.017 0.000 2.106 24 E HA -0.164 4.186 4.350 0.000 0.000 0.192 24 E C 1.888 178.465 176.600 -0.038 0.000 0.984 24 E CA 0.716 57.104 56.400 -0.021 0.000 0.806 24 E CB 0.168 29.852 29.700 -0.026 0.000 0.750 24 E HN 0.302 nan 8.360 nan 0.000 0.458 25 Q N 0.024 119.784 119.800 -0.067 0.000 2.123 25 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 25 Q C 2.267 178.193 176.000 -0.123 0.000 0.966 25 Q CA 1.050 56.779 55.803 -0.124 0.000 0.845 25 Q CB 0.072 28.704 28.738 -0.177 0.000 0.907 25 Q HN 0.377 nan 8.270 nan 0.000 0.439 26 I N 0.636 121.174 120.570 -0.054 0.000 2.179 26 I HA -0.282 3.889 4.170 0.000 0.000 0.242 26 I C 2.409 178.586 176.117 0.101 0.000 1.088 26 I CA 0.993 62.328 61.300 0.058 0.000 1.357 26 I CB -0.390 37.689 38.000 0.131 0.000 1.051 26 I HN 0.160 nan 8.210 nan 0.000 0.409 27 A N 0.758 123.612 122.820 0.057 0.000 1.940 27 A HA -0.193 4.127 4.320 0.000 0.000 0.219 27 A C 2.533 180.155 177.584 0.062 0.000 1.176 27 A CA 1.912 53.985 52.037 0.060 0.000 0.631 27 A CB -0.819 18.202 19.000 0.034 0.000 0.814 27 A HN 0.449 nan 8.150 nan 0.000 0.446 28 A N -1.183 121.654 122.820 0.027 0.000 1.933 28 A HA -0.171 4.149 4.320 0.000 0.000 0.218 28 A C 2.107 179.737 177.584 0.078 0.000 1.175 28 A CA 1.621 53.673 52.037 0.025 0.000 0.628 28 A CB -0.397 18.582 19.000 -0.036 0.000 0.814 28 A HN 0.510 nan 8.150 nan 0.000 0.444 29 Q N -0.331 119.518 119.800 0.083 0.000 2.123 29 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 29 Q C 2.308 178.504 176.000 0.327 0.000 0.966 29 Q CA 1.452 57.382 55.803 0.210 0.000 0.845 29 Q CB -0.717 28.138 28.738 0.195 0.000 0.907 29 Q HN 0.501 nan 8.270 nan 0.000 0.439 30 V N 1.850 121.916 119.914 0.253 0.000 2.343 30 V HA -0.225 3.895 4.120 0.000 0.000 0.247 30 V C 1.726 177.919 176.094 0.165 0.000 1.051 30 V CA 1.879 64.301 62.300 0.204 0.000 1.036 30 V CB -0.525 31.386 31.823 0.147 0.000 0.654 30 V HN 0.215 nan 8.190 nan 0.000 0.451 31 D N -0.912 119.574 120.400 0.144 0.000 2.123 31 D HA -0.208 4.432 4.640 0.000 0.000 0.196 31 D C 1.951 178.331 176.300 0.133 0.000 0.992 31 D CA 1.468 55.534 54.000 0.110 0.000 0.833 31 D CB -0.319 40.536 40.800 0.092 0.000 0.954 31 D HN 0.528 nan 8.370 nan 0.000 0.455 32 Y N 1.315 121.652 120.300 0.062 0.000 2.165 32 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 32 Y C 2.246 178.176 175.900 0.050 0.000 1.155 32 Y CA 1.149 59.287 58.100 0.063 0.000 1.164 32 Y CB -0.444 38.105 38.460 0.148 0.000 0.978 32 Y HN -0.058 nan 8.280 nan 0.000 0.513 33 I N -1.438 119.252 120.570 0.201 0.000 2.127 33 I HA -0.339 3.831 4.170 0.000 0.000 0.241 33 I C 2.254 178.350 176.117 -0.035 0.000 1.075 33 I CA 1.464 62.882 61.300 0.196 0.000 1.334 33 I CB -0.645 37.512 38.000 0.262 0.000 1.040 33 I HN 0.035 nan 8.210 nan 0.000 0.405 34 V N 0.920 120.826 119.914 -0.014 0.000 2.358 34 V HA -0.264 3.856 4.120 0.000 0.000 0.246 34 V C 2.683 178.686 176.094 -0.150 0.000 1.047 34 V CA 1.899 64.168 62.300 -0.051 0.000 1.035 34 V CB -0.954 30.869 31.823 0.001 0.000 0.658 34 V HN 0.502 nan 8.190 nan 0.000 0.452 35 A N 0.062 122.774 122.820 -0.181 0.000 2.024 35 A HA -0.213 4.107 4.320 0.000 0.000 0.220 35 A C 1.939 179.287 177.584 -0.393 0.000 1.164 35 A CA 1.912 53.814 52.037 -0.225 0.000 0.643 35 A CB -0.505 18.395 19.000 -0.166 0.000 0.806 35 A HN 0.627 nan 8.150 nan 0.000 0.451 36 N N -1.194 117.096 118.700 -0.684 0.000 2.280 36 N HA 0.120 4.860 4.740 0.000 0.000 0.192 36 N C 1.034 176.019 175.510 -0.875 0.000 1.109 36 N CA 0.871 53.290 53.050 -1.052 0.000 0.855 36 N CB 0.432 37.600 38.487 -2.198 0.000 0.974 36 N HN 0.600 nan 8.380 nan 0.000 0.482 37 G N 0.737 109.246 108.800 -0.485 0.000 2.160 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 37 G C -0.207 174.662 174.900 -0.050 0.000 1.008 37 G CA -0.160 44.812 45.100 -0.213 0.000 0.724 37 G HN 0.198 nan 8.290 nan 0.000 0.514 38 W N -0.580 120.719 121.300 -0.002 0.000 2.183 38 W HA 0.679 5.339 4.660 0.000 0.000 0.348 38 W C 0.747 177.293 176.519 0.045 0.000 1.257 38 W CA -1.534 55.827 57.345 0.026 0.000 1.324 38 W CB 0.233 29.689 29.460 -0.006 0.000 1.144 38 W HN 0.049 nan 8.180 nan 0.000 0.622 39 I N 3.906 124.673 120.570 0.328 0.000 2.306 39 I HA 0.151 4.321 4.170 0.000 0.000 0.288 39 I C -2.000 174.180 176.117 0.104 0.000 1.036 39 I CA -1.910 59.510 61.300 0.200 0.000 1.221 39 I CB 0.670 38.811 38.000 0.236 0.000 1.385 39 I HN -0.193 nan 8.210 nan 0.000 0.472 40 P HA 0.140 nan 4.420 nan 0.000 0.271 40 P C -0.771 176.518 177.300 -0.018 0.000 1.218 40 P CA -0.363 62.737 63.100 0.000 0.000 0.780 40 P CB 0.949 32.669 31.700 0.032 0.000 0.901 41 C N 3.606 122.875 119.300 -0.052 0.000 3.082 41 C HA 0.588 5.048 4.460 0.000 0.000 0.324 41 C C -1.398 173.610 174.990 0.029 0.000 1.210 41 C CA -0.548 58.491 59.018 0.036 0.000 1.366 41 C CB 0.350 28.187 27.740 0.163 0.000 1.756 41 C HN 0.451 nan 8.230 nan 0.000 0.485 42 L N 3.854 125.168 121.223 0.153 0.000 2.325 42 L HA 0.676 5.016 4.340 0.000 0.000 0.278 42 L C -0.169 176.877 176.870 0.293 0.000 1.023 42 L CA -0.119 54.822 54.840 0.168 0.000 0.811 42 L CB 1.625 43.782 42.059 0.162 0.000 1.249 42 L HN 0.670 nan 8.230 nan 0.000 0.431 43 E N 2.491 122.855 120.200 0.274 0.000 2.317 43 E HA 0.625 4.975 4.350 0.000 0.000 0.270 43 E C -1.542 175.385 176.600 0.545 0.000 0.885 43 E CA -0.652 55.969 56.400 0.369 0.000 0.760 43 E CB 2.877 32.742 29.700 0.275 0.000 1.227 43 E HN 0.379 nan 8.360 nan 0.000 0.434 44 F N -0.509 119.599 119.950 0.262 0.000 2.626 44 F HA 0.920 5.447 4.527 0.000 0.000 0.311 44 F C -1.359 174.244 175.800 -0.328 0.000 1.088 44 F CA -1.056 56.943 58.000 -0.002 0.000 0.949 44 F CB 1.491 40.386 39.000 -0.174 0.000 1.322 44 F HN 0.502 nan 8.300 nan 0.000 0.461 45 A N 1.253 123.726 122.820 -0.578 0.000 2.574 45 A HA 0.571 4.891 4.320 0.000 0.000 0.297 45 A C -1.091 176.288 177.584 -0.341 0.000 1.062 45 A CA -0.813 50.786 52.037 -0.729 0.000 0.686 45 A CB 1.296 19.402 19.000 -1.489 0.000 1.285 45 A HN 1.012 nan 8.150 nan 0.000 0.403 46 E N 1.437 121.526 120.200 -0.185 0.000 2.408 46 E HA 0.465 4.815 4.350 0.000 0.000 0.259 46 E C 1.134 177.733 176.600 -0.003 0.000 1.110 46 E CA -0.075 56.303 56.400 -0.035 0.000 0.929 46 E CB 0.889 30.593 29.700 0.007 0.000 0.971 46 E HN 0.912 nan 8.360 nan 0.000 0.438 47 A N 2.830 125.728 122.820 0.131 0.000 1.927 47 A HA -0.273 4.048 4.320 0.000 0.000 0.220 47 A C 1.592 179.246 177.584 0.117 0.000 1.185 47 A CA 2.093 54.282 52.037 0.253 0.000 0.639 47 A CB -0.734 18.428 19.000 0.269 0.000 0.820 47 A HN 0.765 nan 8.150 nan 0.000 0.451 48 D N -0.636 119.808 120.400 0.072 0.000 2.350 48 D HA -0.038 4.602 4.640 0.000 0.000 0.216 48 D C 1.013 177.325 176.300 0.019 0.000 0.968 48 D CA 0.820 54.856 54.000 0.059 0.000 0.894 48 D CB 0.047 40.877 40.800 0.050 0.000 0.909 48 D HN 0.361 nan 8.370 nan 0.000 0.520 49 K N -0.265 120.100 120.400 -0.057 0.000 2.478 49 K HA 0.342 4.662 4.320 0.000 0.000 0.205 49 K C 1.063 177.544 176.600 -0.198 0.000 1.033 49 K CA -0.117 56.109 56.287 -0.101 0.000 1.091 49 K CB 1.410 33.825 32.500 -0.142 0.000 0.844 49 K HN -0.049 nan 8.250 nan 0.000 0.507 50 A N 0.154 122.829 122.820 -0.242 0.000 1.903 50 A HA 0.082 4.402 4.320 0.000 0.000 0.213 50 A C 0.400 177.856 177.584 -0.213 0.000 1.185 50 A CA 0.800 52.595 52.037 -0.403 0.000 0.628 50 A CB -0.075 18.381 19.000 -0.908 0.000 0.830 50 A HN 0.178 nan 8.150 nan 0.000 0.446 51 Y N -1.369 118.912 120.300 -0.032 0.000 2.387 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.330 51 Y C 0.527 176.405 175.900 -0.037 0.000 1.133 51 Y CA -1.030 57.017 58.100 -0.090 0.000 1.152 51 Y CB 1.207 39.583 38.460 -0.139 0.000 1.215 51 Y HN -0.100 nan 8.280 nan 0.000 0.466 52 V N 3.596 123.563 119.914 0.089 0.000 2.678 52 V HA -0.017 4.103 4.120 0.000 0.000 0.304 52 V C 0.175 176.321 176.094 0.085 0.000 1.086 52 V CA 0.956 63.274 62.300 0.031 0.000 1.246 52 V CB -0.331 31.408 31.823 -0.140 0.000 0.861 52 V HN 0.906 nan 8.190 nan 0.000 0.491 53 S N 4.267 120.041 115.700 0.123 0.000 2.720 53 S HA 0.550 5.020 4.470 0.000 0.000 0.287 53 S C -0.031 174.668 174.600 0.165 0.000 1.168 53 S CA -0.892 57.384 58.200 0.127 0.000 0.832 53 S CB 1.940 65.198 63.200 0.097 0.000 1.166 53 S HN 0.551 nan 8.310 nan 0.000 0.493 54 N N 0.599 119.373 118.700 0.122 0.000 2.171 54 N HA 0.078 4.818 4.740 0.000 0.000 0.212 54 N C 1.335 176.861 175.510 0.027 0.000 1.184 54 N CA 0.316 53.428 53.050 0.102 0.000 0.888 54 N CB 0.182 38.712 38.487 0.073 0.000 1.038 54 N HN 0.818 nan 8.380 nan 0.000 0.517 55 E N 0.780 120.998 120.200 0.030 0.000 2.118 55 E HA -0.098 4.252 4.350 0.000 0.000 0.195 55 E C 0.973 177.512 176.600 -0.103 0.000 0.992 55 E CA 1.111 57.498 56.400 -0.021 0.000 0.804 55 E CB -0.387 29.317 29.700 0.006 0.000 0.741 55 E HN -0.035 nan 8.360 nan 0.000 0.458 56 S N 1.163 116.801 115.700 -0.102 0.000 2.447 56 S HA 0.053 4.523 4.470 0.000 0.000 0.233 56 S C 1.962 176.060 174.600 -0.836 0.000 1.006 56 S CA 0.791 58.820 58.200 -0.285 0.000 0.957 56 S CB -0.205 62.943 63.200 -0.087 0.000 0.773 56 S HN 0.547 nan 8.310 nan 0.000 0.507 57 A N 1.142 123.447 122.820 -0.859 0.000 2.172 57 A HA 0.069 4.389 4.320 0.000 0.000 0.216 57 A C 1.856 179.087 177.584 -0.588 0.000 1.154 57 A CA 0.516 51.867 52.037 -1.144 0.000 0.701 57 A CB -0.637 18.080 19.000 -0.472 0.000 0.789 57 A HN 0.551 nan 8.150 nan 0.000 0.465 58 I N -0.793 119.554 120.570 -0.371 0.000 2.423 58 I HA -0.232 3.938 4.170 0.000 0.000 0.254 58 I C 2.092 178.118 176.117 -0.151 0.000 1.151 58 I CA 1.141 62.328 61.300 -0.190 0.000 1.421 58 I CB -0.043 37.883 38.000 -0.123 0.000 1.079 58 I HN 0.315 nan 8.210 nan 0.000 0.431 59 R N -0.424 119.943 120.500 -0.221 0.000 2.310 59 R HA 0.151 4.491 4.340 0.000 0.000 0.202 59 R C 0.196 176.597 176.300 0.169 0.000 0.933 59 R CA -0.039 56.040 56.100 -0.036 0.000 1.054 59 R CB 0.022 30.318 30.300 -0.007 0.000 0.985 59 R HN 0.242 nan 8.270 nan 0.000 0.489 60 F N -0.401 119.489 119.950 -0.100 0.000 2.378 60 F HA 0.323 4.850 4.527 0.000 0.000 0.325 60 F C 1.669 177.425 175.800 -0.074 0.000 1.097 60 F CA -1.278 56.656 58.000 -0.110 0.000 1.079 60 F CB 0.953 39.861 39.000 -0.153 0.000 1.240 60 F HN 0.001 nan 8.300 nan 0.000 0.519 61 G N 0.034 108.902 108.800 0.113 0.000 2.735 61 G HA2 0.051 4.011 3.960 0.000 0.000 0.192 61 G HA3 0.051 4.011 3.960 0.000 0.000 0.192 61 G C -0.305 174.625 174.900 0.050 0.000 1.547 61 G CA -0.486 44.642 45.100 0.047 0.000 1.080 61 G HN 0.501 nan 8.290 nan 0.000 0.569 62 S N 0.605 116.309 115.700 0.008 0.000 3.513 62 S HA 0.280 4.750 4.470 0.000 0.000 0.209 62 S C 0.620 175.207 174.600 -0.022 0.000 1.446 62 S CA -0.160 58.045 58.200 0.008 0.000 1.150 62 S CB 0.032 63.232 63.200 -0.000 0.000 1.266 62 S HN 0.885 nan 8.310 nan 0.000 0.502 63 V N -1.254 118.635 119.914 -0.042 0.000 3.111 63 V HA 0.279 4.399 4.120 0.000 0.000 0.343 63 V C 1.261 177.285 176.094 -0.117 0.000 1.417 63 V CA 0.010 62.228 62.300 -0.138 0.000 1.142 63 V CB -0.206 31.446 31.823 -0.285 0.000 1.114 63 V HN 0.539 nan 8.190 nan 0.000 0.520 64 S N -0.920 114.815 115.700 0.059 0.000 2.561 64 S HA 0.033 4.503 4.470 0.000 0.000 0.225 64 S C 0.901 175.520 174.600 0.032 0.000 0.977 64 S CA 0.366 58.660 58.200 0.156 0.000 0.926 64 S CB -0.994 62.312 63.200 0.176 0.000 0.769 64 S HN 0.632 nan 8.310 nan 0.000 0.533 65 C N 2.473 121.770 119.300 -0.005 0.000 2.517 65 C HA 0.172 4.632 4.460 0.000 0.000 0.403 65 C C 1.481 176.446 174.990 -0.041 0.000 1.467 65 C CA -0.045 58.960 59.018 -0.022 0.000 1.542 65 C CB -1.980 25.755 27.740 -0.008 0.000 2.482 65 C HN 0.817 nan 8.230 nan 0.000 0.610 66 L N 2.199 123.366 121.223 -0.093 0.000 4.001 66 L HA -0.243 4.097 4.340 0.000 0.000 0.413 66 L C -0.109 176.669 176.870 -0.153 0.000 1.185 66 L CA 0.454 55.257 54.840 -0.063 0.000 0.963 66 L CB -1.562 40.527 42.059 0.050 0.000 1.976 66 L HN 0.838 nan 8.230 nan 0.000 0.939 67 Y N 0.102 120.136 120.300 -0.443 0.000 2.331 67 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 67 Y C -0.282 175.233 175.900 -0.642 0.000 0.992 67 Y CA -0.579 57.346 58.100 -0.292 0.000 1.121 67 Y CB 0.823 39.292 38.460 0.015 0.000 1.184 67 Y HN 0.016 nan 8.280 nan 0.000 0.469 68 Y N 3.479 123.473 120.300 -0.510 0.000 2.492 68 Y HA 0.304 4.854 4.550 0.000 0.000 0.346 68 Y C -0.353 175.238 175.900 -0.515 0.000 0.997 68 Y CA -1.438 56.472 58.100 -0.317 0.000 1.025 68 Y CB 1.334 39.702 38.460 -0.153 0.000 1.263 68 Y HN 0.543 nan 8.280 nan 0.000 0.454 69 D N 1.911 122.278 120.400 -0.056 0.000 2.358 69 D HA 0.097 4.737 4.640 0.000 0.000 0.244 69 D C -0.007 176.322 176.300 0.048 0.000 1.163 69 D CA 0.322 54.326 54.000 0.005 0.000 0.945 69 D CB 0.637 41.508 40.800 0.119 0.000 1.152 69 D HN 0.694 nan 8.370 nan 0.000 0.451 70 N N 0.214 118.963 118.700 0.081 0.000 2.878 70 N HA -0.197 4.543 4.740 0.000 0.000 0.247 70 N C 0.948 176.547 175.510 0.148 0.000 1.021 70 N CA 0.609 53.744 53.050 0.142 0.000 0.873 70 N CB -0.858 37.707 38.487 0.129 0.000 1.128 70 N HN 0.474 nan 8.380 nan 0.000 0.571 71 R N -0.602 119.893 120.500 -0.008 0.000 2.073 71 R HA 0.007 4.347 4.340 0.000 0.000 0.229 71 R C 0.151 176.367 176.300 -0.141 0.000 1.120 71 R CA 0.923 56.930 56.100 -0.156 0.000 0.967 71 R CB -0.094 30.029 30.300 -0.296 0.000 0.862 71 R HN 0.196 nan 8.270 nan 0.000 0.436 72 Y N -0.252 120.080 120.300 0.054 0.000 2.511 72 Y HA -0.089 4.461 4.550 0.000 0.000 0.332 72 Y C 0.426 176.500 175.900 0.290 0.000 1.177 72 Y CA -0.187 57.969 58.100 0.093 0.000 1.422 72 Y CB 0.224 38.719 38.460 0.058 0.000 1.271 72 Y HN 0.002 nan 8.280 nan 0.000 0.550 73 W N 0.237 121.587 121.300 0.083 0.000 3.052 73 W HA 0.503 5.163 4.660 0.000 0.000 0.366 73 W C -0.443 175.983 176.519 -0.156 0.000 1.438 73 W CA -1.296 56.008 57.345 -0.068 0.000 1.266 73 W CB 0.285 29.695 29.460 -0.084 0.000 1.720 73 W HN 0.133 nan 8.180 nan 0.000 0.657 74 T N 2.248 116.680 114.554 -0.204 0.000 2.837 74 T HA 0.353 4.703 4.350 0.000 0.000 0.285 74 T C -0.065 174.445 174.700 -0.317 0.000 0.984 74 T CA -0.591 61.245 62.100 -0.439 0.000 1.049 74 T CB 0.713 69.019 68.868 -0.937 0.000 0.947 74 T HN 0.215 nan 8.240 nan 0.000 0.472 75 M N 4.097 123.665 119.600 -0.053 0.000 2.200 75 M HA 0.189 4.669 4.480 0.000 0.000 0.355 75 M C -0.430 176.075 176.300 0.342 0.000 1.283 75 M CA -0.473 54.913 55.300 0.143 0.000 1.124 75 M CB 0.509 33.170 32.600 0.102 0.000 1.625 75 M HN 0.697 nan 8.290 nan 0.000 0.463 76 W N 8.860 130.349 121.300 0.316 0.000 2.481 76 W HA 0.173 4.833 4.660 0.000 0.000 0.320 76 W C -0.117 176.511 176.519 0.180 0.000 1.209 76 W CA -0.126 57.418 57.345 0.332 0.000 1.400 76 W CB 0.381 29.997 29.460 0.260 0.000 1.361 76 W HN 0.905 nan 8.180 nan 0.000 0.456 77 K N 1.785 121.960 120.400 -0.376 0.000 1.751 77 K HA -0.305 4.015 4.320 0.000 0.000 0.134 77 K C -0.310 176.241 176.600 -0.081 0.000 1.167 77 K CA 1.451 57.543 56.287 -0.325 0.000 0.330 77 K CB -1.378 30.851 32.500 -0.452 0.000 0.663 77 K HN 0.522 nan 8.250 nan 0.000 0.817 78 L N 1.143 122.340 121.223 -0.043 0.000 2.309 78 L HA 0.497 4.837 4.340 0.000 0.000 0.261 78 L C -2.408 174.424 176.870 -0.062 0.000 1.021 78 L CA -2.322 52.517 54.840 -0.003 0.000 0.823 78 L CB 1.788 43.877 42.059 0.049 0.000 1.366 78 L HN 0.329 nan 8.230 nan 0.000 0.423 79 P HA 0.108 nan 4.420 nan 0.000 0.266 79 P C -0.700 176.240 177.300 -0.600 0.000 1.195 79 P CA 0.183 63.041 63.100 -0.402 0.000 0.768 79 P CB 0.334 31.609 31.700 -0.708 0.000 0.838 80 M N 2.849 122.264 119.600 -0.309 0.000 3.422 80 M HA 0.210 4.690 4.480 0.000 0.000 0.248 80 M C -0.474 175.765 176.300 -0.102 0.000 1.433 80 M CA -0.172 55.045 55.300 -0.137 0.000 1.592 80 M CB -0.860 31.734 32.600 -0.010 0.000 1.078 80 M HN 0.175 nan 8.290 nan 0.000 0.578 81 F N 0.880 120.886 119.950 0.094 0.000 2.572 81 F HA 0.282 4.809 4.527 0.000 0.000 0.370 81 F C 1.647 177.486 175.800 0.065 0.000 1.103 81 F CA 0.918 58.967 58.000 0.081 0.000 1.286 81 F CB 0.008 39.044 39.000 0.060 0.000 1.105 81 F HN 0.790 nan 8.300 nan 0.000 0.583 82 G N 1.000 109.947 108.800 0.245 0.000 2.189 82 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 82 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 82 G C 0.344 175.305 174.900 0.101 0.000 0.975 82 G CA -0.104 45.083 45.100 0.146 0.000 0.644 82 G HN 0.987 nan 8.290 nan 0.000 0.537 83 C N 0.930 120.289 119.300 0.097 0.000 2.638 83 C HA 0.601 5.061 4.460 0.000 0.000 0.410 83 C C 1.578 176.601 174.990 0.054 0.000 1.404 83 C CA 0.215 59.274 59.018 0.069 0.000 1.651 83 C CB -0.530 27.247 27.740 0.062 0.000 2.495 83 C HN 0.499 nan 8.230 nan 0.000 0.606 84 R N 2.447 122.972 120.500 0.043 0.000 2.629 84 R HA 0.244 4.584 4.340 0.000 0.000 0.408 84 R C -0.957 175.359 176.300 0.026 0.000 1.057 84 R CA -0.114 56.003 56.100 0.028 0.000 1.119 84 R CB 0.200 30.514 30.300 0.023 0.000 1.403 84 R HN 0.739 nan 8.270 nan 0.000 0.576 85 D N -0.012 120.408 120.400 0.034 0.000 2.476 85 D HA 0.221 4.861 4.640 0.000 0.000 0.251 85 D C -2.102 174.222 176.300 0.040 0.000 1.291 85 D CA -2.294 51.725 54.000 0.033 0.000 0.939 85 D CB 2.111 42.931 40.800 0.033 0.000 1.221 85 D HN -0.233 nan 8.370 nan 0.000 0.567 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 1.763 179.091 177.300 0.046 0.000 1.150 86 P CA 0.954 64.083 63.100 0.048 0.000 0.837 86 P CB 0.148 31.876 31.700 0.048 0.000 0.786 87 M N -0.941 118.682 119.600 0.038 0.000 2.202 87 M HA -0.187 4.293 4.480 0.000 0.000 0.262 87 M C 2.167 178.490 176.300 0.039 0.000 1.063 87 M CA 1.645 56.966 55.300 0.035 0.000 1.097 87 M CB -1.652 30.965 32.600 0.029 0.000 1.382 87 M HN 0.113 nan 8.290 nan 0.000 0.413 88 Q N -0.332 119.494 119.800 0.044 0.000 2.084 88 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 88 Q C 2.084 178.120 176.000 0.060 0.000 0.978 88 Q CA 1.436 57.270 55.803 0.052 0.000 0.844 88 Q CB 0.145 28.915 28.738 0.053 0.000 0.898 88 Q HN 0.358 nan 8.270 nan 0.000 0.426 89 V N 0.894 120.842 119.914 0.057 0.000 2.307 89 V HA -0.282 3.838 4.120 0.000 0.000 0.245 89 V C 2.258 178.378 176.094 0.043 0.000 1.045 89 V CA 1.504 63.838 62.300 0.057 0.000 1.024 89 V CB -0.583 31.275 31.823 0.058 0.000 0.651 89 V HN 0.374 nan 8.190 nan 0.000 0.449 90 L N -0.489 120.758 121.223 0.040 0.000 2.042 90 L HA -0.210 4.130 4.340 0.000 0.000 0.210 90 L C 2.825 179.704 176.870 0.014 0.000 1.076 90 L CA 1.747 56.603 54.840 0.027 0.000 0.749 90 L CB -0.653 41.425 42.059 0.030 0.000 0.893 90 L HN 0.246 nan 8.230 nan 0.000 0.432 91 R N -0.355 120.161 120.500 0.027 0.000 2.096 91 R HA -0.139 4.201 4.340 0.000 0.000 0.235 91 R C 2.205 178.525 176.300 0.033 0.000 1.127 91 R CA 0.999 57.115 56.100 0.028 0.000 0.968 91 R CB -0.193 30.132 30.300 0.042 0.000 0.861 91 R HN 0.359 nan 8.270 nan 0.000 0.440 92 E N 0.711 120.945 120.200 0.058 0.000 2.150 92 E HA -0.121 4.229 4.350 0.000 0.000 0.193 92 E C 2.042 178.583 176.600 -0.099 0.000 0.985 92 E CA 0.839 57.291 56.400 0.087 0.000 0.814 92 E CB -0.088 29.730 29.700 0.196 0.000 0.752 92 E HN 0.382 nan 8.360 nan 0.000 0.466 93 I N 0.526 121.041 120.570 -0.091 0.000 2.179 93 I HA -0.261 3.909 4.170 0.000 0.000 0.242 93 I C 2.402 178.407 176.117 -0.187 0.000 1.088 93 I CA 0.807 62.015 61.300 -0.153 0.000 1.357 93 I CB -0.352 37.601 38.000 -0.078 0.000 1.051 93 I HN -0.067 nan 8.210 nan 0.000 0.409 94 V N 1.084 120.929 119.914 -0.116 0.000 2.287 94 V HA -0.330 3.790 4.120 0.000 0.000 0.248 94 V C 2.714 178.716 176.094 -0.154 0.000 1.053 94 V CA 2.134 64.369 62.300 -0.108 0.000 1.027 94 V CB -1.114 30.677 31.823 -0.054 0.000 0.646 94 V HN 0.518 nan 8.190 nan 0.000 0.447 95 A N -1.136 121.600 122.820 -0.140 0.000 1.902 95 A HA -0.277 4.043 4.320 0.000 0.000 0.217 95 A C 2.428 179.738 177.584 -0.456 0.000 1.181 95 A CA 2.051 54.015 52.037 -0.121 0.000 0.623 95 A CB -1.166 17.907 19.000 0.123 0.000 0.818 95 A HN 0.616 nan 8.150 nan 0.000 0.443 96 C N -0.048 118.686 119.300 -0.944 0.000 2.436 96 C HA -0.114 4.346 4.460 0.000 0.000 0.277 96 C C 3.221 177.772 174.990 -0.731 0.000 1.241 96 C CA 2.360 60.413 59.018 -1.608 0.000 1.721 96 C CB -1.413 25.376 27.740 -1.586 0.000 2.043 96 C HN 0.742 nan 8.230 nan 0.000 0.472 97 T N -1.274 113.011 114.554 -0.448 0.000 2.929 97 T HA -0.190 4.160 4.350 0.000 0.000 0.271 97 T C 1.889 176.463 174.700 -0.210 0.000 1.085 97 T CA 1.781 63.726 62.100 -0.258 0.000 1.125 97 T CB -0.525 68.229 68.868 -0.189 0.000 0.874 97 T HN 0.728 nan 8.240 nan 0.000 0.494 98 K N 1.196 121.461 120.400 -0.226 0.000 2.062 98 K HA 0.164 4.484 4.320 0.000 0.000 0.205 98 K C 2.614 179.088 176.600 -0.209 0.000 1.051 98 K CA 0.968 57.151 56.287 -0.172 0.000 0.941 98 K CB -0.489 31.935 32.500 -0.128 0.000 0.719 98 K HN 0.406 nan 8.250 nan 0.000 0.440 99 A N 0.252 122.904 122.820 -0.280 0.000 1.969 99 A HA -0.020 4.300 4.320 0.000 0.000 0.218 99 A C 0.526 177.665 177.584 -0.741 0.000 1.169 99 A CA 0.870 52.648 52.037 -0.432 0.000 0.635 99 A CB -0.068 18.751 19.000 -0.301 0.000 0.810 99 A HN 0.280 nan 8.150 nan 0.000 0.445 100 F N -0.595 119.199 119.950 -0.260 0.000 2.622 100 F HA 0.307 4.834 4.527 0.000 0.000 0.338 100 F C -1.790 173.893 175.800 -0.196 0.000 1.334 100 F CA -1.689 56.174 58.000 -0.229 0.000 1.179 100 F CB 1.624 40.407 39.000 -0.362 0.000 1.471 100 F HN 0.066 nan 8.300 nan 0.000 0.576 101 P HA -0.082 nan 4.420 nan 0.000 0.226 101 P C 0.316 177.577 177.300 -0.066 0.000 1.153 101 P CA 1.269 64.324 63.100 -0.074 0.000 0.777 101 P CB 0.449 32.100 31.700 -0.081 0.000 0.794 102 D N -0.711 119.671 120.400 -0.029 0.000 2.395 102 D HA 0.236 4.876 4.640 0.000 0.000 0.213 102 D C 0.783 177.044 176.300 -0.065 0.000 1.110 102 D CA -0.017 53.955 54.000 -0.047 0.000 0.835 102 D CB 0.593 41.387 40.800 -0.009 0.000 0.965 102 D HN 0.120 nan 8.370 nan 0.000 0.505 103 A N 0.156 122.953 122.820 -0.039 0.000 2.282 103 A HA 0.478 4.798 4.320 0.000 0.000 0.319 103 A C -0.725 176.752 177.584 -0.178 0.000 1.121 103 A CA -0.472 51.537 52.037 -0.046 0.000 0.836 103 A CB 0.583 19.620 19.000 0.061 0.000 1.146 103 A HN -0.010 nan 8.150 nan 0.000 0.494 104 Y N 0.242 120.418 120.300 -0.207 0.000 2.377 104 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 104 Y C 0.260 176.092 175.900 -0.114 0.000 1.108 104 Y CA 0.553 58.507 58.100 -0.243 0.000 1.308 104 Y CB 1.076 39.292 38.460 -0.407 0.000 1.216 104 Y HN 0.310 nan 8.280 nan 0.000 0.518 105 V N 5.012 125.012 119.914 0.143 0.000 2.638 105 V HA 0.568 4.688 4.120 0.000 0.000 0.306 105 V C -0.650 175.559 176.094 0.191 0.000 1.052 105 V CA -1.150 61.269 62.300 0.199 0.000 0.885 105 V CB 1.893 33.725 31.823 0.014 0.000 0.999 105 V HN 0.776 nan 8.190 nan 0.000 0.424 106 R N 3.816 124.452 120.500 0.226 0.000 2.750 106 R HA 0.847 5.187 4.340 0.000 0.000 0.281 106 R C -1.585 174.627 176.300 -0.147 0.000 0.972 106 R CA -0.880 55.201 56.100 -0.032 0.000 0.912 106 R CB 2.218 32.429 30.300 -0.149 0.000 1.187 106 R HN 0.536 nan 8.270 nan 0.000 0.464 107 L N 3.558 124.554 121.223 -0.377 0.000 2.275 107 L HA 0.501 4.841 4.340 0.000 0.000 0.288 107 L C -0.549 176.041 176.870 -0.468 0.000 1.046 107 L CA -0.393 54.193 54.840 -0.423 0.000 0.805 107 L CB 1.668 43.381 42.059 -0.576 0.000 1.193 107 L HN 0.674 nan 8.230 nan 0.000 0.426 108 V N 2.269 121.976 119.914 -0.345 0.000 3.155 108 V HA 1.074 5.194 4.120 0.000 0.000 0.313 108 V C -0.583 175.247 176.094 -0.441 0.000 1.162 108 V CA -0.213 61.836 62.300 -0.418 0.000 1.048 108 V CB 1.442 32.965 31.823 -0.498 0.000 1.092 108 V HN 1.167 nan 8.190 nan 0.000 0.447 109 A N 1.104 123.598 122.820 -0.543 0.000 2.520 109 A HA 0.906 5.226 4.320 0.000 0.000 0.298 109 A C -1.498 175.722 177.584 -0.608 0.000 1.051 109 A CA -0.438 51.336 52.037 -0.437 0.000 0.690 109 A CB 1.444 20.398 19.000 -0.078 0.000 1.281 109 A HN 0.854 nan 8.150 nan 0.000 0.402 110 F N 1.009 120.933 119.950 -0.044 0.000 2.480 110 F HA 0.513 5.040 4.527 0.000 0.000 0.329 110 F C 0.182 175.960 175.800 -0.037 0.000 1.091 110 F CA -0.594 57.367 58.000 -0.065 0.000 0.972 110 F CB 1.881 40.885 39.000 0.007 0.000 1.150 110 F HN 0.540 nan 8.300 nan 0.000 0.467 111 D N 2.018 122.465 120.400 0.078 0.000 2.349 111 D HA 0.094 4.734 4.640 0.000 0.000 0.232 111 D C 0.490 176.886 176.300 0.159 0.000 1.071 111 D CA -0.368 53.702 54.000 0.116 0.000 0.832 111 D CB 0.755 41.512 40.800 -0.072 0.000 1.086 111 D HN 0.592 nan 8.370 nan 0.000 0.504 112 N N 3.359 122.175 118.700 0.193 0.000 2.467 112 N HA -0.123 4.617 4.740 0.000 0.000 0.184 112 N C 0.766 176.332 175.510 0.095 0.000 1.106 112 N CA 0.535 53.666 53.050 0.135 0.000 0.892 112 N CB 0.229 38.802 38.487 0.143 0.000 0.969 112 N HN 0.371 nan 8.380 nan 0.000 0.454 113 Q N 1.123 120.987 119.800 0.108 0.000 2.089 113 Q HA 0.114 4.454 4.340 0.000 0.000 0.195 113 Q C 1.470 177.508 176.000 0.062 0.000 0.963 113 Q CA 1.005 56.857 55.803 0.081 0.000 0.834 113 Q CB -0.074 28.721 28.738 0.094 0.000 0.906 113 Q HN 0.486 nan 8.270 nan 0.000 0.452 114 K N 0.858 121.296 120.400 0.065 0.000 2.366 114 K HA -0.042 4.278 4.320 0.000 0.000 0.198 114 K C 0.269 176.888 176.600 0.032 0.000 1.044 114 K CA -0.005 56.306 56.287 0.040 0.000 0.973 114 K CB 0.115 32.630 32.500 0.026 0.000 0.767 114 K HN 0.189 nan 8.250 nan 0.000 0.475 115 Q N 0.934 120.760 119.800 0.045 0.000 2.448 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.356 115 Q C -1.623 174.400 176.000 0.038 0.000 1.430 115 Q CA 0.124 55.950 55.803 0.038 0.000 1.011 115 Q CB -0.900 27.849 28.738 0.018 0.000 1.203 115 Q HN 0.122 nan 8.270 nan 0.000 0.351 116 V N 1.284 121.236 119.914 0.063 0.000 3.147 116 V HA 0.289 4.409 4.120 0.000 0.000 0.299 116 V C -1.081 175.084 176.094 0.118 0.000 1.302 116 V CA -0.554 61.787 62.300 0.068 0.000 1.015 116 V CB 2.196 34.021 31.823 0.003 0.000 1.086 116 V HN 0.512 nan 8.190 nan 0.000 0.437 117 Q N 2.489 122.376 119.800 0.145 0.000 2.289 117 Q HA 0.239 4.579 4.340 0.000 0.000 0.273 117 Q C 0.141 176.020 176.000 -0.201 0.000 1.029 117 Q CA 0.466 56.252 55.803 -0.027 0.000 0.896 117 Q CB 1.044 29.734 28.738 -0.080 0.000 1.182 117 Q HN 0.745 nan 8.270 nan 0.000 0.385 118 I N 4.233 124.580 120.570 -0.371 0.000 4.070 118 I HA 0.175 4.345 4.170 0.000 0.000 0.328 118 I C -0.225 175.642 176.117 -0.416 0.000 1.298 118 I CA 0.181 61.174 61.300 -0.511 0.000 1.173 118 I CB 0.655 38.030 38.000 -1.042 0.000 1.051 118 I HN 0.789 nan 8.210 nan 0.000 0.409 119 M N -1.031 118.376 119.600 -0.321 0.000 2.682 119 M HA 0.742 5.222 4.480 0.000 0.000 0.272 119 M C -1.107 175.092 176.300 -0.168 0.000 1.232 119 M CA -0.325 54.885 55.300 -0.151 0.000 0.849 119 M CB 1.886 34.506 32.600 0.033 0.000 1.695 119 M HN -0.162 nan 8.290 nan 0.000 0.481 120 G N 1.735 110.495 108.800 -0.067 0.000 2.473 120 G HA2 0.594 4.554 3.960 0.000 0.000 0.298 120 G HA3 0.594 4.554 3.960 0.000 0.000 0.298 120 G C -1.996 172.923 174.900 0.032 0.000 1.575 120 G CA -0.424 44.585 45.100 -0.152 0.000 0.846 120 G HN 1.699 nan 8.290 nan 0.000 0.585 121 F N -0.352 119.568 119.950 -0.051 0.000 2.719 121 F HA 0.753 5.280 4.527 0.000 0.000 0.309 121 F C -1.418 174.390 175.800 0.014 0.000 1.138 121 F CA -1.571 56.440 58.000 0.018 0.000 0.943 121 F CB 1.228 40.337 39.000 0.181 0.000 1.304 121 F HN 0.575 nan 8.300 nan 0.000 0.445 122 L N 2.632 123.972 121.223 0.195 0.000 2.380 122 L HA 0.527 4.867 4.340 0.000 0.000 0.273 122 L C 0.644 177.580 176.870 0.110 0.000 1.138 122 L CA 0.120 54.973 54.840 0.021 0.000 0.832 122 L CB 1.621 43.580 42.059 -0.167 0.000 1.124 122 L HN 0.815 nan 8.230 nan 0.000 0.454 123 V N 0.975 120.894 119.914 0.008 0.000 3.604 123 V HA 0.359 4.479 4.120 0.000 0.000 0.277 123 V C 0.144 176.215 176.094 -0.039 0.000 1.399 123 V CA 0.091 62.409 62.300 0.030 0.000 1.034 123 V CB -0.267 31.554 31.823 -0.002 0.000 0.824 123 V HN 0.847 nan 8.190 nan 0.000 0.439 124 Q N 1.658 121.407 119.800 -0.085 0.000 2.320 124 Q HA 0.535 4.875 4.340 0.000 0.000 0.272 124 Q C -1.119 174.727 176.000 -0.256 0.000 1.023 124 Q CA -0.737 54.977 55.803 -0.148 0.000 0.855 124 Q CB 2.643 31.299 28.738 -0.137 0.000 1.367 124 Q HN 0.701 nan 8.270 nan 0.000 0.406 125 R N 2.591 122.877 120.500 -0.358 0.000 2.740 125 R HA 0.707 5.047 4.340 0.000 0.000 0.282 125 R C -2.637 173.351 176.300 -0.521 0.000 0.969 125 R CA -1.791 53.916 56.100 -0.655 0.000 0.918 125 R CB 1.502 31.451 30.300 -0.586 0.000 1.175 125 R HN 0.325 nan 8.270 nan 0.000 0.464 126 P HA 0.018 nan 4.420 nan 0.000 0.266 126 P C -0.451 176.749 177.300 -0.167 0.000 1.195 126 P CA -0.117 62.793 63.100 -0.317 0.000 0.768 126 P CB 0.759 32.291 31.700 -0.279 0.000 0.838 127 K N 0.793 121.140 120.400 -0.088 0.000 2.280 127 K HA -0.079 4.241 4.320 0.000 0.000 0.202 127 K C 1.635 178.252 176.600 0.029 0.000 1.047 127 K CA 1.763 58.039 56.287 -0.017 0.000 0.942 127 K CB -0.445 32.044 32.500 -0.017 0.000 0.739 127 K HN 0.629 nan 8.250 nan 0.000 0.457 128 T N -1.387 113.175 114.554 0.014 0.000 3.085 128 T HA 0.125 4.475 4.350 0.000 0.000 0.263 128 T C 0.833 175.589 174.700 0.094 0.000 1.127 128 T CA 0.039 62.165 62.100 0.044 0.000 1.103 128 T CB -0.049 68.838 68.868 0.030 0.000 0.921 128 T HN 0.079 nan 8.240 nan 0.000 0.510 129 A N 1.619 124.516 122.820 0.129 0.000 2.524 129 A HA 0.433 4.753 4.320 0.000 0.000 0.250 129 A C 0.973 178.750 177.584 0.323 0.000 1.078 129 A CA -0.409 51.782 52.037 0.256 0.000 0.761 129 A CB -0.022 19.149 19.000 0.284 0.000 1.012 129 A HN 0.540 nan 8.150 nan 0.000 0.500 130 R N 1.185 121.825 120.500 0.233 0.000 2.629 130 R HA 0.086 4.426 4.340 0.000 0.000 0.408 130 R C -0.541 175.805 176.300 0.077 0.000 1.057 130 R CA 0.278 56.434 56.100 0.093 0.000 1.119 130 R CB 0.544 30.866 30.300 0.037 0.000 1.403 130 R HN 0.846 nan 8.270 nan 0.000 0.576 131 D N 0.265 120.808 120.400 0.237 0.000 2.424 131 D HA 0.009 4.649 4.640 0.000 0.000 0.220 131 D C 0.139 176.587 176.300 0.247 0.000 1.150 131 D CA -0.316 53.796 54.000 0.187 0.000 0.831 131 D CB -0.179 40.740 40.800 0.199 0.000 0.981 131 D HN 0.171 nan 8.370 nan 0.000 0.500 132 F N -1.111 118.886 119.950 0.078 0.000 2.613 132 F HA 0.723 5.250 4.527 0.000 0.000 0.314 132 F C -0.978 174.824 175.800 0.003 0.000 1.075 132 F CA -1.132 56.907 58.000 0.064 0.000 0.945 132 F CB 1.411 40.500 39.000 0.147 0.000 1.310 132 F HN -0.363 nan 8.300 nan 0.000 0.467 133 Q N 2.524 122.266 119.800 -0.096 0.000 2.342 133 Q HA 0.482 4.822 4.340 0.000 0.000 0.267 133 Q C -2.690 173.286 176.000 -0.041 0.000 1.038 133 Q CA -2.075 53.590 55.803 -0.230 0.000 0.832 133 Q CB 2.166 30.774 28.738 -0.215 0.000 1.323 133 Q HN 0.473 nan 8.270 nan 0.000 0.448 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.093 177.390 177.300 -0.006 0.000 1.237 134 P CA 0.033 63.158 63.100 0.042 0.000 0.793 134 P CB 0.688 32.392 31.700 0.007 0.000 0.977 135 A N 2.975 125.814 122.820 0.032 0.000 1.940 135 A HA -0.270 4.050 4.320 0.000 0.000 0.221 135 A C 1.766 179.345 177.584 -0.009 0.000 1.190 135 A CA 2.375 54.427 52.037 0.024 0.000 0.647 135 A CB -1.429 17.606 19.000 0.057 0.000 0.821 135 A HN 0.776 nan 8.150 nan 0.000 0.457 136 N N -1.182 117.509 118.700 -0.016 0.000 2.467 136 N HA -0.040 4.700 4.740 0.000 0.000 0.184 136 N C 0.872 176.345 175.510 -0.063 0.000 1.106 136 N CA 0.888 53.923 53.050 -0.024 0.000 0.892 136 N CB -0.128 38.352 38.487 -0.013 0.000 0.969 136 N HN 0.485 nan 8.380 nan 0.000 0.454 137 K N 0.182 120.520 120.400 -0.103 0.000 2.373 137 K HA 0.243 4.563 4.320 0.000 0.000 0.202 137 K C 1.143 177.602 176.600 -0.236 0.000 1.025 137 K CA -0.237 55.964 56.287 -0.143 0.000 1.115 137 K CB 0.621 33.037 32.500 -0.139 0.000 0.858 137 K HN 0.121 nan 8.250 nan 0.000 0.525 138 R N 0.842 121.153 120.500 -0.315 0.000 2.148 138 R HA -0.022 4.318 4.340 0.000 0.000 0.223 138 R C 0.725 176.568 176.300 -0.762 0.000 1.088 138 R CA 0.785 56.487 56.100 -0.663 0.000 0.985 138 R CB 0.246 30.030 30.300 -0.859 0.000 0.880 138 R HN 0.048 nan 8.270 nan 0.000 0.451 139 S N -0.691 114.803 115.700 -0.343 0.000 2.568 139 S HA 0.639 5.109 4.470 0.000 0.000 0.293 139 S C -0.260 174.294 174.600 -0.077 0.000 1.089 139 S CA -0.937 57.183 58.200 -0.133 0.000 0.945 139 S CB 2.237 65.491 63.200 0.091 0.000 1.077 139 S HN -0.006 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.891 119.914 -0.039 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.281 62.300 -0.031 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