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 2v68_1_P 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 0.076 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.709 121.681 119.914 0.095 0.000 2.370 3 V HA 0.321 4.441 4.120 0.000 0.000 0.283 3 V C -0.534 175.652 176.094 0.153 0.000 1.023 3 V CA -0.386 61.985 62.300 0.119 0.000 0.857 3 V CB 1.677 33.540 31.823 0.067 0.000 0.985 3 V HN 0.840 nan 8.190 nan 0.000 0.443 4 W N 4.220 125.531 121.300 0.017 0.000 2.381 4 W HA 0.105 4.765 4.660 0.000 0.000 0.321 4 W C 0.521 177.048 176.519 0.013 0.000 1.407 4 W CA 0.253 57.611 57.345 0.022 0.000 1.274 4 W CB 1.092 30.575 29.460 0.037 0.000 1.310 4 W HN 0.590 nan 8.180 nan 0.000 0.551 5 T N 7.987 122.336 114.554 -0.343 0.000 2.851 5 T HA 0.137 4.487 4.350 0.000 0.000 0.298 5 T C -1.008 173.609 174.700 -0.138 0.000 0.977 5 T CA -1.375 60.600 62.100 -0.208 0.000 1.126 5 T CB 1.288 70.013 68.868 -0.238 0.000 0.916 5 T HN 0.376 nan 8.240 nan 0.000 0.529 6 P HA 0.150 nan 4.420 nan 0.000 0.251 6 P C -0.160 177.126 177.300 -0.023 0.000 1.223 6 P CA 0.078 63.185 63.100 0.012 0.000 0.796 6 P CB 0.226 31.946 31.700 0.033 0.000 1.068 7 V N 1.212 121.094 119.914 -0.053 0.000 2.394 7 V HA 0.216 4.336 4.120 0.000 0.000 0.282 7 V C 0.455 176.509 176.094 -0.067 0.000 1.031 7 V CA -0.665 61.605 62.300 -0.051 0.000 0.881 7 V CB -0.167 31.627 31.823 -0.049 0.000 0.982 7 V HN 0.135 nan 8.190 nan 0.000 0.451 8 N N 3.458 122.131 118.700 -0.045 0.000 2.714 8 N HA -0.243 4.497 4.740 0.000 0.000 0.252 8 N C 0.304 175.793 175.510 -0.035 0.000 1.014 8 N CA 0.904 53.936 53.050 -0.030 0.000 0.735 8 N CB -0.813 37.652 38.487 -0.037 0.000 0.924 8 N HN 0.881 nan 8.380 nan 0.000 0.540 9 N N 0.121 118.799 118.700 -0.035 0.000 2.571 9 N HA 0.031 4.771 4.740 0.000 0.000 0.298 9 N C -0.808 174.716 175.510 0.024 0.000 1.671 9 N CA -0.452 52.572 53.050 -0.044 0.000 0.900 9 N CB 0.304 38.697 38.487 -0.156 0.000 1.365 9 N HN 0.072 nan 8.380 nan 0.000 0.493 10 K N 0.966 121.402 120.400 0.059 0.000 2.355 10 K HA 0.161 4.481 4.320 0.000 0.000 0.270 10 K C 0.336 177.037 176.600 0.168 0.000 1.003 10 K CA 0.205 56.513 56.287 0.036 0.000 0.957 10 K CB 0.992 33.449 32.500 -0.072 0.000 0.939 10 K HN 0.286 nan 8.250 nan 0.000 0.482 11 M N 1.089 120.776 119.600 0.145 0.000 2.852 11 M HA 0.388 4.868 4.480 0.000 0.000 0.301 11 M C -0.120 176.320 176.300 0.232 0.000 1.229 11 M CA -0.571 54.848 55.300 0.199 0.000 0.832 11 M CB 0.616 33.319 32.600 0.171 0.000 1.726 11 M HN 0.485 nan 8.290 nan 0.000 0.497 12 F N 0.524 120.582 119.950 0.181 0.000 2.605 12 F HA 0.201 4.728 4.527 0.000 0.000 0.391 12 F C 0.302 176.148 175.800 0.077 0.000 1.429 12 F CA -0.003 58.075 58.000 0.130 0.000 1.138 12 F CB 0.490 39.563 39.000 0.121 0.000 1.198 12 F HN 0.534 nan 8.300 nan 0.000 0.516 13 E N -0.956 119.340 120.200 0.160 0.000 3.295 13 E HA -0.242 4.108 4.350 0.000 0.000 0.276 13 E C -0.003 176.655 176.600 0.097 0.000 1.444 13 E CA 1.194 57.641 56.400 0.077 0.000 1.960 13 E CB -1.088 28.595 29.700 -0.029 0.000 1.995 13 E HN 0.168 nan 8.360 nan 0.000 0.507 14 T N 1.114 115.641 114.554 -0.045 0.000 2.831 14 T HA 0.227 4.577 4.350 0.000 0.000 0.291 14 T C 0.928 175.545 174.700 -0.139 0.000 0.981 14 T CA 1.239 63.191 62.100 -0.246 0.000 1.174 14 T CB -0.594 67.964 68.868 -0.516 0.000 0.929 14 T HN 0.447 nan 8.240 nan 0.000 0.532 15 F N 0.136 120.163 119.950 0.128 0.000 2.544 15 F HA -0.306 4.221 4.527 0.000 0.000 0.389 15 F C 1.953 177.846 175.800 0.154 0.000 0.588 15 F CA 0.397 58.453 58.000 0.094 0.000 1.461 15 F CB -2.173 36.811 39.000 -0.027 0.000 1.995 15 F HN 0.669 nan 8.300 nan 0.000 0.282 16 S N -1.064 114.862 115.700 0.377 0.000 2.561 16 S HA -0.043 4.427 4.470 0.000 0.000 0.225 16 S C 0.869 175.603 174.600 0.223 0.000 0.977 16 S CA 0.840 59.221 58.200 0.301 0.000 0.926 16 S CB -0.331 63.053 63.200 0.307 0.000 0.769 16 S HN 0.517 nan 8.310 nan 0.000 0.533 17 Y N 1.308 121.732 120.300 0.207 0.000 2.457 17 Y HA 0.500 5.050 4.550 0.000 0.000 0.263 17 Y C 0.797 176.802 175.900 0.174 0.000 1.164 17 Y CA -0.636 57.587 58.100 0.205 0.000 1.274 17 Y CB 0.056 38.615 38.460 0.166 0.000 1.097 17 Y HN 0.216 nan 8.280 nan 0.000 0.523 18 L N 0.647 122.031 121.223 0.269 0.000 2.416 18 L HA 0.383 4.723 4.340 0.000 0.000 0.262 18 L C -2.023 174.914 176.870 0.112 0.000 1.093 18 L CA -2.235 52.701 54.840 0.160 0.000 0.801 18 L CB 0.457 42.574 42.059 0.098 0.000 1.191 18 L HN -0.146 nan 8.230 nan 0.000 0.459 19 P HA 0.086 nan 4.420 nan 0.000 0.268 19 P C -2.459 174.863 177.300 0.036 0.000 1.208 19 P CA -0.720 62.411 63.100 0.051 0.000 0.777 19 P CB -0.353 31.363 31.700 0.027 0.000 0.875 20 P HA -0.018 nan 4.420 nan 0.000 0.263 20 P C -0.321 176.973 177.300 -0.009 0.000 1.175 20 P CA 0.547 63.669 63.100 0.036 0.000 0.761 20 P CB 0.175 31.906 31.700 0.053 0.000 0.794 21 L N 2.660 123.863 121.223 -0.033 0.000 2.455 21 L HA 0.122 4.462 4.340 0.000 0.000 0.272 21 L C 1.457 178.299 176.870 -0.047 0.000 1.174 21 L CA -0.201 54.586 54.840 -0.088 0.000 0.869 21 L CB -0.047 41.913 42.059 -0.165 0.000 1.130 21 L HN 0.465 nan 8.230 nan 0.000 0.474 22 T N -1.962 112.558 114.554 -0.057 0.000 2.766 22 T HA 0.048 4.398 4.350 0.000 0.000 0.295 22 T C 0.856 175.539 174.700 -0.028 0.000 1.024 22 T CA -0.803 61.276 62.100 -0.034 0.000 1.018 22 T CB 1.092 69.938 68.868 -0.037 0.000 1.002 22 T HN 0.497 nan 8.240 nan 0.000 0.532 23 D N 0.048 120.440 120.400 -0.013 0.000 2.149 23 D HA -0.133 4.507 4.640 0.000 0.000 0.198 23 D C 1.827 178.123 176.300 -0.006 0.000 0.990 23 D CA 1.510 55.509 54.000 -0.001 0.000 0.839 23 D CB -0.241 40.558 40.800 -0.001 0.000 0.948 23 D HN 0.895 nan 8.370 nan 0.000 0.460 24 E N 0.324 120.513 120.200 -0.018 0.000 2.153 24 E HA -0.187 4.163 4.350 0.000 0.000 0.194 24 E C 1.887 178.462 176.600 -0.042 0.000 0.988 24 E CA 0.828 57.215 56.400 -0.023 0.000 0.811 24 E CB 0.140 29.824 29.700 -0.026 0.000 0.746 24 E HN 0.319 nan 8.360 nan 0.000 0.466 25 Q N -0.091 119.667 119.800 -0.070 0.000 2.137 25 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 25 Q C 2.253 178.167 176.000 -0.143 0.000 0.960 25 Q CA 0.916 56.640 55.803 -0.132 0.000 0.847 25 Q CB 0.127 28.758 28.738 -0.178 0.000 0.915 25 Q HN 0.378 nan 8.270 nan 0.000 0.448 26 I N 0.585 121.115 120.570 -0.068 0.000 2.179 26 I HA -0.272 3.898 4.170 0.000 0.000 0.242 26 I C 2.409 178.583 176.117 0.096 0.000 1.088 26 I CA 0.966 62.293 61.300 0.045 0.000 1.357 26 I CB -0.372 37.708 38.000 0.133 0.000 1.051 26 I HN 0.153 nan 8.210 nan 0.000 0.409 27 A N 0.794 123.646 122.820 0.054 0.000 1.908 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 2.526 180.145 177.584 0.059 0.000 1.181 27 A CA 2.066 54.137 52.037 0.058 0.000 0.627 27 A CB -0.890 18.129 19.000 0.032 0.000 0.818 27 A HN 0.457 nan 8.150 nan 0.000 0.445 28 A N -1.339 121.494 122.820 0.022 0.000 1.933 28 A HA -0.169 4.151 4.320 0.000 0.000 0.218 28 A C 2.113 179.740 177.584 0.072 0.000 1.175 28 A CA 1.662 53.711 52.037 0.020 0.000 0.628 28 A CB -0.411 18.564 19.000 -0.041 0.000 0.814 28 A HN 0.503 nan 8.150 nan 0.000 0.444 29 Q N -0.256 119.587 119.800 0.072 0.000 2.079 29 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 29 Q C 2.343 178.539 176.000 0.326 0.000 0.974 29 Q CA 1.551 57.477 55.803 0.206 0.000 0.840 29 Q CB -0.881 27.966 28.738 0.183 0.000 0.898 29 Q HN 0.488 nan 8.270 nan 0.000 0.430 30 V N 1.957 122.025 119.914 0.257 0.000 2.343 30 V HA -0.238 3.882 4.120 0.000 0.000 0.247 30 V C 1.741 177.934 176.094 0.165 0.000 1.051 30 V CA 1.991 64.414 62.300 0.205 0.000 1.036 30 V CB -0.582 31.329 31.823 0.147 0.000 0.654 30 V HN 0.236 nan 8.190 nan 0.000 0.451 31 D N -1.085 119.400 120.400 0.141 0.000 2.149 31 D HA -0.204 4.436 4.640 0.000 0.000 0.198 31 D C 1.922 178.300 176.300 0.131 0.000 0.990 31 D CA 1.397 55.461 54.000 0.107 0.000 0.839 31 D CB -0.271 40.580 40.800 0.086 0.000 0.948 31 D HN 0.565 nan 8.370 nan 0.000 0.460 32 Y N 1.315 121.650 120.300 0.059 0.000 2.181 32 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 32 Y C 2.194 178.119 175.900 0.042 0.000 1.146 32 Y CA 1.032 59.167 58.100 0.058 0.000 1.164 32 Y CB -0.396 38.147 38.460 0.138 0.000 0.982 32 Y HN -0.083 nan 8.280 nan 0.000 0.515 33 I N -1.273 119.397 120.570 0.167 0.000 2.127 33 I HA -0.353 3.817 4.170 0.000 0.000 0.241 33 I C 2.257 178.335 176.117 -0.066 0.000 1.075 33 I CA 1.566 62.959 61.300 0.156 0.000 1.334 33 I CB -0.779 37.369 38.000 0.246 0.000 1.040 33 I HN 0.033 nan 8.210 nan 0.000 0.405 34 V N 1.085 120.984 119.914 -0.026 0.000 2.295 34 V HA -0.301 3.819 4.120 0.000 0.000 0.246 34 V C 2.716 178.718 176.094 -0.154 0.000 1.049 34 V CA 2.014 64.279 62.300 -0.058 0.000 1.024 34 V CB -1.072 30.748 31.823 -0.005 0.000 0.648 34 V HN 0.525 nan 8.190 nan 0.000 0.447 35 A N -0.030 122.681 122.820 -0.182 0.000 2.024 35 A HA -0.208 4.112 4.320 0.000 0.000 0.220 35 A C 1.944 179.295 177.584 -0.388 0.000 1.164 35 A CA 1.896 53.801 52.037 -0.221 0.000 0.643 35 A CB -0.509 18.396 19.000 -0.158 0.000 0.806 35 A HN 0.641 nan 8.150 nan 0.000 0.451 36 N N -1.233 117.063 118.700 -0.674 0.000 2.280 36 N HA 0.126 4.866 4.740 0.000 0.000 0.192 36 N C 1.012 175.984 175.510 -0.896 0.000 1.109 36 N CA 0.824 53.239 53.050 -1.059 0.000 0.855 36 N CB 0.461 37.638 38.487 -2.182 0.000 0.974 36 N HN 0.586 nan 8.380 nan 0.000 0.482 37 G N 0.852 109.358 108.800 -0.490 0.000 2.160 37 G HA2 -0.209 3.752 3.960 0.000 0.000 0.251 37 G HA3 -0.209 3.752 3.960 0.000 0.000 0.251 37 G C -0.173 174.692 174.900 -0.059 0.000 1.008 37 G CA -0.115 44.854 45.100 -0.218 0.000 0.724 37 G HN 0.208 nan 8.290 nan 0.000 0.514 38 W N -0.650 120.646 121.300 -0.006 0.000 2.141 38 W HA 0.688 5.348 4.660 0.000 0.000 0.354 38 W C 0.741 177.282 176.519 0.037 0.000 1.297 38 W CA -1.522 55.835 57.345 0.021 0.000 1.380 38 W CB 0.217 29.670 29.460 -0.012 0.000 1.168 38 W HN 0.052 nan 8.180 nan 0.000 0.639 39 I N 3.581 124.344 120.570 0.322 0.000 2.307 39 I HA 0.168 4.338 4.170 0.000 0.000 0.289 39 I C -2.038 174.128 176.117 0.082 0.000 1.021 39 I CA -1.955 59.454 61.300 0.180 0.000 1.224 39 I CB 0.785 38.900 38.000 0.193 0.000 1.376 39 I HN -0.194 nan 8.210 nan 0.000 0.470 40 P HA 0.179 nan 4.420 nan 0.000 0.275 40 P C -0.799 176.480 177.300 -0.035 0.000 1.228 40 P CA -0.403 62.690 63.100 -0.012 0.000 0.786 40 P CB 0.975 32.691 31.700 0.026 0.000 0.927 41 C N 3.337 122.597 119.300 -0.066 0.000 3.181 41 C HA 0.541 5.001 4.460 0.000 0.000 0.362 41 C C -1.495 173.505 174.990 0.016 0.000 1.125 41 C CA -0.502 58.525 59.018 0.016 0.000 1.265 41 C CB 0.124 27.925 27.740 0.101 0.000 1.632 41 C HN 0.449 nan 8.230 nan 0.000 0.525 42 L N 4.110 125.420 121.223 0.146 0.000 2.325 42 L HA 0.709 5.049 4.340 0.000 0.000 0.278 42 L C -0.128 176.922 176.870 0.300 0.000 1.023 42 L CA -0.130 54.808 54.840 0.163 0.000 0.811 42 L CB 1.611 43.757 42.059 0.145 0.000 1.249 42 L HN 0.652 nan 8.230 nan 0.000 0.431 43 E N 2.457 122.832 120.200 0.292 0.000 2.340 43 E HA 0.601 4.951 4.350 0.000 0.000 0.273 43 E C -1.575 175.371 176.600 0.577 0.000 0.891 43 E CA -0.659 55.978 56.400 0.396 0.000 0.757 43 E CB 2.916 32.793 29.700 0.295 0.000 1.231 43 E HN 0.386 nan 8.360 nan 0.000 0.439 44 F N -0.475 119.638 119.950 0.272 0.000 2.626 44 F HA 0.919 5.446 4.527 0.000 0.000 0.311 44 F C -1.299 174.284 175.800 -0.362 0.000 1.088 44 F CA -1.051 56.945 58.000 -0.007 0.000 0.949 44 F CB 1.527 40.430 39.000 -0.162 0.000 1.322 44 F HN 0.492 nan 8.300 nan 0.000 0.461 45 A N 1.430 123.839 122.820 -0.686 0.000 2.549 45 A HA 0.579 4.899 4.320 0.000 0.000 0.297 45 A C -0.991 176.369 177.584 -0.374 0.000 1.061 45 A CA -0.831 50.716 52.037 -0.817 0.000 0.690 45 A CB 1.318 19.342 19.000 -1.625 0.000 1.287 45 A HN 1.000 nan 8.150 nan 0.000 0.402 46 E N 1.385 121.460 120.200 -0.209 0.000 2.408 46 E HA 0.438 4.788 4.350 0.000 0.000 0.259 46 E C 1.104 177.695 176.600 -0.014 0.000 1.110 46 E CA -0.052 56.322 56.400 -0.044 0.000 0.929 46 E CB 0.844 30.543 29.700 -0.001 0.000 0.971 46 E HN 0.846 nan 8.360 nan 0.000 0.438 47 A N 2.703 125.597 122.820 0.124 0.000 1.948 47 A HA -0.264 4.056 4.320 0.000 0.000 0.220 47 A C 1.592 179.232 177.584 0.093 0.000 1.177 47 A CA 2.056 54.230 52.037 0.228 0.000 0.636 47 A CB -0.688 18.477 19.000 0.276 0.000 0.815 47 A HN 0.753 nan 8.150 nan 0.000 0.449 48 D N -0.505 119.929 120.400 0.056 0.000 2.264 48 D HA -0.047 4.593 4.640 0.000 0.000 0.208 48 D C 1.182 177.486 176.300 0.006 0.000 0.966 48 D CA 0.867 54.894 54.000 0.045 0.000 0.864 48 D CB 0.001 40.826 40.800 0.041 0.000 0.933 48 D HN 0.356 nan 8.370 nan 0.000 0.499 49 K N -0.036 120.322 120.400 -0.071 0.000 2.399 49 K HA 0.334 4.654 4.320 0.000 0.000 0.204 49 K C 1.141 177.633 176.600 -0.179 0.000 1.023 49 K CA -0.098 56.124 56.287 -0.107 0.000 1.127 49 K CB 1.302 33.710 32.500 -0.153 0.000 0.856 49 K HN -0.030 nan 8.250 nan 0.000 0.514 50 A N 0.162 122.841 122.820 -0.235 0.000 1.911 50 A HA 0.082 4.402 4.320 0.000 0.000 0.212 50 A C 0.385 177.801 177.584 -0.281 0.000 1.189 50 A CA 0.706 52.511 52.037 -0.385 0.000 0.639 50 A CB -0.041 18.421 19.000 -0.897 0.000 0.839 50 A HN 0.172 nan 8.150 nan 0.000 0.449 51 Y N -1.538 118.734 120.300 -0.046 0.000 2.420 51 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 51 Y C 0.520 176.390 175.900 -0.050 0.000 1.094 51 Y CA -1.034 56.999 58.100 -0.111 0.000 1.126 51 Y CB 1.203 39.571 38.460 -0.154 0.000 1.217 51 Y HN -0.110 nan 8.280 nan 0.000 0.462 52 V N 3.523 123.483 119.914 0.076 0.000 2.681 52 V HA 0.012 4.132 4.120 0.000 0.000 0.306 52 V C 0.192 176.326 176.094 0.067 0.000 1.077 52 V CA 0.854 63.164 62.300 0.017 0.000 1.224 52 V CB -0.166 31.566 31.823 -0.153 0.000 0.879 52 V HN 0.932 nan 8.190 nan 0.000 0.494 53 S N 4.501 120.264 115.700 0.106 0.000 2.806 53 S HA 0.574 5.044 4.470 0.000 0.000 0.306 53 S C -0.062 174.636 174.600 0.162 0.000 1.167 53 S CA -0.859 57.410 58.200 0.115 0.000 0.847 53 S CB 1.924 65.177 63.200 0.089 0.000 1.216 53 S HN 0.586 nan 8.310 nan 0.000 0.532 54 N N 0.458 119.230 118.700 0.121 0.000 2.194 54 N HA 0.091 4.831 4.740 0.000 0.000 0.231 54 N C 1.153 176.680 175.510 0.028 0.000 1.247 54 N CA 0.209 53.323 53.050 0.107 0.000 0.884 54 N CB 0.358 38.895 38.487 0.083 0.000 1.146 54 N HN 0.813 nan 8.380 nan 0.000 0.516 55 E N 0.721 120.940 120.200 0.032 0.000 2.160 55 E HA -0.085 4.265 4.350 0.000 0.000 0.195 55 E C 0.806 177.347 176.600 -0.099 0.000 0.991 55 E CA 1.151 57.539 56.400 -0.019 0.000 0.810 55 E CB -0.259 29.445 29.700 0.008 0.000 0.742 55 E HN -0.035 nan 8.360 nan 0.000 0.466 56 S N 1.078 116.715 115.700 -0.105 0.000 2.481 56 S HA 0.141 4.611 4.470 0.000 0.000 0.231 56 S C 1.960 176.055 174.600 -0.841 0.000 0.996 56 S CA 0.604 58.638 58.200 -0.277 0.000 0.942 56 S CB -0.049 63.111 63.200 -0.065 0.000 0.768 56 S HN 0.527 nan 8.310 nan 0.000 0.520 57 A N 1.360 123.656 122.820 -0.873 0.000 2.125 57 A HA 0.065 4.385 4.320 0.000 0.000 0.219 57 A C 1.847 179.074 177.584 -0.596 0.000 1.156 57 A CA 0.562 51.902 52.037 -1.162 0.000 0.671 57 A CB -0.658 18.046 19.000 -0.493 0.000 0.794 57 A HN 0.541 nan 8.150 nan 0.000 0.459 58 I N -0.928 119.423 120.570 -0.366 0.000 2.567 58 I HA -0.219 3.951 4.170 0.000 0.000 0.257 58 I C 2.071 178.100 176.117 -0.147 0.000 1.184 58 I CA 1.080 62.268 61.300 -0.187 0.000 1.451 58 I CB -0.051 37.878 38.000 -0.118 0.000 1.089 58 I HN 0.322 nan 8.210 nan 0.000 0.441 59 R N -0.566 119.806 120.500 -0.214 0.000 2.300 59 R HA 0.178 4.518 4.340 0.000 0.000 0.199 59 R C 0.194 176.598 176.300 0.173 0.000 0.920 59 R CA -0.086 55.997 56.100 -0.029 0.000 1.046 59 R CB 0.146 30.447 30.300 0.002 0.000 0.984 59 R HN 0.221 nan 8.270 nan 0.000 0.493 60 F N -0.270 119.621 119.950 -0.099 0.000 2.377 60 F HA 0.312 4.839 4.527 0.000 0.000 0.328 60 F C 1.681 177.437 175.800 -0.073 0.000 1.094 60 F CA -1.264 56.671 58.000 -0.109 0.000 1.093 60 F CB 0.954 39.863 39.000 -0.151 0.000 1.214 60 F HN 0.003 nan 8.300 nan 0.000 0.518 61 G N 0.147 109.018 108.800 0.119 0.000 2.679 61 G HA2 0.016 3.976 3.960 0.000 0.000 0.202 61 G HA3 0.016 3.976 3.960 0.000 0.000 0.202 61 G C -0.132 174.803 174.900 0.058 0.000 1.566 61 G CA -0.470 44.661 45.100 0.051 0.000 1.074 61 G HN 0.513 nan 8.290 nan 0.000 0.564 62 S N 0.568 116.276 115.700 0.013 0.000 3.149 62 S HA 0.274 4.744 4.470 0.000 0.000 0.228 62 S C 0.589 175.181 174.600 -0.014 0.000 1.393 62 S CA -0.169 58.039 58.200 0.013 0.000 1.224 62 S CB 0.002 63.204 63.200 0.003 0.000 1.112 62 S HN 0.842 nan 8.310 nan 0.000 0.502 63 V N -1.166 118.729 119.914 -0.032 0.000 2.991 63 V HA 0.312 4.432 4.120 0.000 0.000 0.355 63 V C 1.140 177.174 176.094 -0.100 0.000 1.384 63 V CA -0.094 62.130 62.300 -0.127 0.000 1.171 63 V CB -0.219 31.441 31.823 -0.272 0.000 1.190 63 V HN 0.510 nan 8.190 nan 0.000 0.540 64 S N -1.229 114.513 115.700 0.070 0.000 2.593 64 S HA 0.088 4.558 4.470 0.000 0.000 0.217 64 S C 0.835 175.456 174.600 0.035 0.000 0.966 64 S CA 0.143 58.444 58.200 0.169 0.000 0.914 64 S CB -0.854 62.468 63.200 0.203 0.000 0.776 64 S HN 0.616 nan 8.310 nan 0.000 0.523 65 C N 2.434 121.730 119.300 -0.007 0.000 2.592 65 C HA 0.224 4.684 4.460 0.000 0.000 0.408 65 C C 1.499 176.454 174.990 -0.058 0.000 1.436 65 C CA -0.133 58.867 59.018 -0.030 0.000 1.595 65 C CB -1.829 25.904 27.740 -0.013 0.000 2.487 65 C HN 0.822 nan 8.230 nan 0.000 0.610 66 L N 2.108 123.255 121.223 -0.126 0.000 3.976 66 L HA -0.245 4.095 4.340 0.000 0.000 0.418 66 L C -0.031 176.712 176.870 -0.211 0.000 1.177 66 L CA 0.458 55.221 54.840 -0.129 0.000 0.968 66 L CB -1.606 40.462 42.059 0.016 0.000 1.933 66 L HN 0.831 nan 8.230 nan 0.000 0.976 67 Y N 0.154 120.187 120.300 -0.446 0.000 2.328 67 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 67 Y C -0.194 175.334 175.900 -0.621 0.000 1.008 67 Y CA -0.524 57.399 58.100 -0.296 0.000 1.129 67 Y CB 0.739 39.206 38.460 0.012 0.000 1.185 67 Y HN 0.009 nan 8.280 nan 0.000 0.476 68 Y N 3.373 123.334 120.300 -0.565 0.000 2.504 68 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 68 Y C -0.407 175.173 175.900 -0.534 0.000 1.023 68 Y CA -1.457 56.430 58.100 -0.355 0.000 1.020 68 Y CB 1.322 39.684 38.460 -0.164 0.000 1.282 68 Y HN 0.536 nan 8.280 nan 0.000 0.454 69 D N 1.834 122.193 120.400 -0.067 0.000 2.329 69 D HA 0.124 4.764 4.640 0.000 0.000 0.246 69 D C -0.028 176.297 176.300 0.041 0.000 1.111 69 D CA 0.301 54.302 54.000 0.000 0.000 0.941 69 D CB 0.750 41.618 40.800 0.114 0.000 1.169 69 D HN 0.697 nan 8.370 nan 0.000 0.441 70 N N 0.234 118.980 118.700 0.076 0.000 2.948 70 N HA -0.185 4.555 4.740 0.000 0.000 0.239 70 N C 0.981 176.576 175.510 0.142 0.000 0.954 70 N CA 0.632 53.764 53.050 0.137 0.000 0.941 70 N CB -0.814 37.746 38.487 0.123 0.000 1.101 70 N HN 0.468 nan 8.380 nan 0.000 0.579 71 R N -0.508 119.984 120.500 -0.012 0.000 2.066 71 R HA 0.001 4.341 4.340 0.000 0.000 0.232 71 R C 0.181 176.396 176.300 -0.142 0.000 1.131 71 R CA 0.953 56.956 56.100 -0.161 0.000 0.955 71 R CB -0.149 29.973 30.300 -0.297 0.000 0.851 71 R HN 0.191 nan 8.270 nan 0.000 0.432 72 Y N -0.145 120.181 120.300 0.044 0.000 2.610 72 Y HA -0.129 4.421 4.550 0.000 0.000 0.332 72 Y C 0.468 176.536 175.900 0.281 0.000 1.201 72 Y CA -0.080 58.072 58.100 0.086 0.000 1.465 72 Y CB 0.161 38.657 38.460 0.058 0.000 1.283 72 Y HN 0.029 nan 8.280 nan 0.000 0.563 73 W N 0.258 121.614 121.300 0.094 0.000 3.052 73 W HA 0.472 5.132 4.660 0.000 0.000 0.366 73 W C -0.429 176.001 176.519 -0.149 0.000 1.438 73 W CA -1.361 55.948 57.345 -0.060 0.000 1.266 73 W CB 0.288 29.702 29.460 -0.077 0.000 1.720 73 W HN 0.133 nan 8.180 nan 0.000 0.657 74 T N 2.350 116.786 114.554 -0.196 0.000 2.806 74 T HA 0.310 4.660 4.350 0.000 0.000 0.290 74 T C 0.040 174.556 174.700 -0.306 0.000 0.966 74 T CA -0.546 61.290 62.100 -0.440 0.000 1.060 74 T CB 0.527 68.826 68.868 -0.949 0.000 0.927 74 T HN 0.210 nan 8.240 nan 0.000 0.485 75 M N 4.433 124.010 119.600 -0.038 0.000 2.217 75 M HA 0.150 4.630 4.480 0.000 0.000 0.352 75 M C -0.276 176.239 176.300 0.360 0.000 1.376 75 M CA -0.444 54.952 55.300 0.160 0.000 1.107 75 M CB 0.415 33.086 32.600 0.117 0.000 1.723 75 M HN 0.701 nan 8.290 nan 0.000 0.461 76 W N 8.984 130.492 121.300 0.346 0.000 2.485 76 W HA 0.138 4.799 4.660 0.000 0.000 0.315 76 W C -0.053 176.581 176.519 0.191 0.000 1.304 76 W CA -0.038 57.514 57.345 0.346 0.000 1.345 76 W CB 0.326 29.941 29.460 0.257 0.000 1.368 76 W HN 0.898 nan 8.180 nan 0.000 0.497 77 K N 1.773 121.951 120.400 -0.370 0.000 1.791 77 K HA -0.303 4.017 4.320 0.000 0.000 0.140 77 K C -0.274 176.289 176.600 -0.060 0.000 1.312 77 K CA 1.403 57.505 56.287 -0.310 0.000 0.382 77 K CB -1.361 30.881 32.500 -0.430 0.000 0.635 77 K HN 0.521 nan 8.250 nan 0.000 0.838 78 L N 1.177 122.389 121.223 -0.017 0.000 2.301 78 L HA 0.498 4.838 4.340 0.000 0.000 0.264 78 L C -2.354 174.506 176.870 -0.017 0.000 1.016 78 L CA -2.344 52.515 54.840 0.032 0.000 0.821 78 L CB 1.734 43.845 42.059 0.088 0.000 1.346 78 L HN 0.348 nan 8.230 nan 0.000 0.429 79 P HA 0.087 nan 4.420 nan 0.000 0.267 79 P C -0.708 176.280 177.300 -0.519 0.000 1.200 79 P CA 0.199 63.087 63.100 -0.354 0.000 0.772 79 P CB 0.337 31.640 31.700 -0.661 0.000 0.855 80 M N 2.467 121.894 119.600 -0.288 0.000 3.396 80 M HA 0.225 4.705 4.480 0.000 0.000 0.255 80 M C -0.536 175.712 176.300 -0.087 0.000 1.398 80 M CA -0.205 55.023 55.300 -0.120 0.000 1.554 80 M CB -0.793 31.806 32.600 -0.002 0.000 1.070 80 M HN 0.171 nan 8.290 nan 0.000 0.587 81 F N 1.104 121.114 119.950 0.099 0.000 2.578 81 F HA 0.302 4.829 4.527 0.000 0.000 0.381 81 F C 1.572 177.413 175.800 0.067 0.000 1.069 81 F CA 0.819 58.870 58.000 0.085 0.000 1.231 81 F CB 0.036 39.075 39.000 0.064 0.000 1.086 81 F HN 0.788 nan 8.300 nan 0.000 0.564 82 G N 1.370 110.310 108.800 0.235 0.000 2.159 82 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 82 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 82 G C 0.165 175.125 174.900 0.099 0.000 0.977 82 G CA -0.270 44.917 45.100 0.144 0.000 0.652 82 G HN 0.948 nan 8.290 nan 0.000 0.531 83 C N 0.938 120.294 119.300 0.093 0.000 2.627 83 C HA 0.678 5.138 4.460 0.000 0.000 0.404 83 C C 1.616 176.637 174.990 0.051 0.000 1.340 83 C CA 0.058 59.115 59.018 0.066 0.000 1.758 83 C CB -0.404 27.372 27.740 0.060 0.000 2.501 83 C HN 0.504 nan 8.230 nan 0.000 0.588 84 R N 2.232 122.756 120.500 0.039 0.000 2.572 84 R HA 0.208 4.548 4.340 0.000 0.000 0.370 84 R C -0.797 175.516 176.300 0.022 0.000 1.005 84 R CA -0.154 55.960 56.100 0.023 0.000 1.146 84 R CB 0.235 30.545 30.300 0.017 0.000 1.390 84 R HN 0.695 nan 8.270 nan 0.000 0.553 85 D N 0.983 121.401 120.400 0.031 0.000 2.454 85 D HA 0.177 4.818 4.640 0.000 0.000 0.247 85 D C -1.681 174.642 176.300 0.037 0.000 1.129 85 D CA -2.469 51.550 54.000 0.031 0.000 0.877 85 D CB 1.794 42.614 40.800 0.032 0.000 1.082 85 D HN -0.159 nan 8.370 nan 0.000 0.537 86 P HA -0.151 nan 4.420 nan 0.000 0.219 86 P C 1.574 178.900 177.300 0.044 0.000 1.146 86 P CA 0.752 63.880 63.100 0.046 0.000 0.808 86 P CB 0.214 31.942 31.700 0.046 0.000 0.779 87 M N -0.504 119.117 119.600 0.036 0.000 2.229 87 M HA -0.115 4.365 4.480 0.000 0.000 0.264 87 M C 2.312 178.634 176.300 0.037 0.000 1.063 87 M CA 1.389 56.709 55.300 0.033 0.000 1.114 87 M CB -1.594 31.022 32.600 0.027 0.000 1.387 87 M HN 0.091 nan 8.290 nan 0.000 0.420 88 Q N 0.039 119.864 119.800 0.042 0.000 2.084 88 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 88 Q C 2.027 178.061 176.000 0.058 0.000 0.978 88 Q CA 1.470 57.303 55.803 0.051 0.000 0.844 88 Q CB 0.194 28.963 28.738 0.052 0.000 0.898 88 Q HN 0.350 nan 8.270 nan 0.000 0.426 89 V N 0.824 120.770 119.914 0.054 0.000 2.307 89 V HA -0.273 3.847 4.120 0.000 0.000 0.245 89 V C 2.252 178.369 176.094 0.037 0.000 1.045 89 V CA 1.482 63.813 62.300 0.052 0.000 1.024 89 V CB -0.549 31.306 31.823 0.054 0.000 0.651 89 V HN 0.383 nan 8.190 nan 0.000 0.449 90 L N -0.538 120.706 121.223 0.036 0.000 2.083 90 L HA -0.162 4.178 4.340 0.000 0.000 0.209 90 L C 2.788 179.662 176.870 0.008 0.000 1.083 90 L CA 1.573 56.426 54.840 0.022 0.000 0.752 90 L CB -0.601 41.474 42.059 0.027 0.000 0.899 90 L HN 0.235 nan 8.230 nan 0.000 0.433 91 R N -0.405 120.107 120.500 0.021 0.000 2.115 91 R HA -0.116 4.224 4.340 0.000 0.000 0.230 91 R C 2.176 178.491 176.300 0.024 0.000 1.111 91 R CA 0.793 56.906 56.100 0.022 0.000 0.976 91 R CB -0.088 30.235 30.300 0.038 0.000 0.870 91 R HN 0.308 nan 8.270 nan 0.000 0.445 92 E N 0.782 121.009 120.200 0.045 0.000 2.107 92 E HA -0.100 4.251 4.350 0.000 0.000 0.191 92 E C 2.016 178.535 176.600 -0.135 0.000 0.982 92 E CA 0.814 57.252 56.400 0.064 0.000 0.809 92 E CB -0.080 29.727 29.700 0.179 0.000 0.756 92 E HN 0.354 nan 8.360 nan 0.000 0.459 93 I N 0.463 120.964 120.570 -0.114 0.000 2.163 93 I HA -0.273 3.897 4.170 0.000 0.000 0.243 93 I C 2.386 178.383 176.117 -0.200 0.000 1.085 93 I CA 0.827 62.025 61.300 -0.170 0.000 1.347 93 I CB -0.395 37.553 38.000 -0.086 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 1.092 120.929 119.914 -0.128 0.000 2.255 94 V HA -0.338 3.782 4.120 0.000 0.000 0.247 94 V C 2.751 178.746 176.094 -0.165 0.000 1.051 94 V CA 2.183 64.413 62.300 -0.117 0.000 1.018 94 V CB -1.067 30.720 31.823 -0.059 0.000 0.641 94 V HN 0.524 nan 8.190 nan 0.000 0.445 95 A N -1.133 121.599 122.820 -0.146 0.000 1.908 95 A HA -0.305 4.015 4.320 0.000 0.000 0.218 95 A C 2.432 179.718 177.584 -0.498 0.000 1.181 95 A CA 2.245 54.204 52.037 -0.129 0.000 0.627 95 A CB -1.188 17.893 19.000 0.136 0.000 0.818 95 A HN 0.645 nan 8.150 nan 0.000 0.445 96 C N -0.186 118.506 119.300 -1.013 0.000 2.453 96 C HA -0.087 4.373 4.460 0.000 0.000 0.277 96 C C 3.206 177.745 174.990 -0.751 0.000 1.262 96 C CA 2.259 60.262 59.018 -1.692 0.000 1.718 96 C CB -1.431 25.292 27.740 -1.696 0.000 2.031 96 C HN 0.743 nan 8.230 nan 0.000 0.480 97 T N -0.989 113.288 114.554 -0.463 0.000 2.915 97 T HA -0.205 4.145 4.350 0.000 0.000 0.269 97 T C 1.875 176.446 174.700 -0.214 0.000 1.071 97 T CA 1.842 63.784 62.100 -0.265 0.000 1.132 97 T CB -0.532 68.220 68.868 -0.194 0.000 0.878 97 T HN 0.761 nan 8.240 nan 0.000 0.479 98 K N 1.413 121.677 120.400 -0.227 0.000 2.062 98 K HA 0.175 4.495 4.320 0.000 0.000 0.205 98 K C 2.569 179.045 176.600 -0.206 0.000 1.051 98 K CA 0.978 57.162 56.287 -0.172 0.000 0.941 98 K CB -0.540 31.883 32.500 -0.129 0.000 0.719 98 K HN 0.378 nan 8.250 nan 0.000 0.440 99 A N 0.174 122.830 122.820 -0.274 0.000 1.968 99 A HA 0.027 4.347 4.320 0.000 0.000 0.217 99 A C 0.457 177.597 177.584 -0.740 0.000 1.169 99 A CA 0.747 52.538 52.037 -0.410 0.000 0.638 99 A CB -0.079 18.779 19.000 -0.237 0.000 0.812 99 A HN 0.302 nan 8.150 nan 0.000 0.446 100 F N -0.571 119.228 119.950 -0.252 0.000 2.622 100 F HA 0.308 4.836 4.527 0.000 0.000 0.338 100 F C -1.804 173.883 175.800 -0.188 0.000 1.334 100 F CA -1.689 56.180 58.000 -0.219 0.000 1.179 100 F CB 1.637 40.428 39.000 -0.350 0.000 1.471 100 F HN 0.060 nan 8.300 nan 0.000 0.576 101 P HA -0.080 nan 4.420 nan 0.000 0.226 101 P C 0.331 177.594 177.300 -0.062 0.000 1.153 101 P CA 1.257 64.314 63.100 -0.070 0.000 0.777 101 P CB 0.450 32.103 31.700 -0.077 0.000 0.794 102 D N -0.781 119.606 120.400 -0.021 0.000 2.395 102 D HA 0.243 4.883 4.640 0.000 0.000 0.213 102 D C 0.809 177.079 176.300 -0.050 0.000 1.110 102 D CA -0.025 53.953 54.000 -0.037 0.000 0.835 102 D CB 0.543 41.343 40.800 0.001 0.000 0.965 102 D HN 0.116 nan 8.370 nan 0.000 0.505 103 A N 0.067 122.870 122.820 -0.029 0.000 2.269 103 A HA 0.502 4.823 4.320 0.000 0.000 0.319 103 A C -0.741 176.733 177.584 -0.184 0.000 1.110 103 A CA -0.464 51.551 52.037 -0.037 0.000 0.847 103 A CB 0.585 19.630 19.000 0.076 0.000 1.161 103 A HN -0.017 nan 8.150 nan 0.000 0.497 104 Y N -0.038 120.130 120.300 -0.220 0.000 2.319 104 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 104 Y C 0.237 176.066 175.900 -0.119 0.000 1.133 104 Y CA 0.361 58.310 58.100 -0.252 0.000 1.265 104 Y CB 1.200 39.422 38.460 -0.397 0.000 1.218 104 Y HN 0.302 nan 8.280 nan 0.000 0.508 105 V N 4.848 124.845 119.914 0.137 0.000 2.638 105 V HA 0.578 4.698 4.120 0.000 0.000 0.306 105 V C -0.639 175.569 176.094 0.191 0.000 1.052 105 V CA -1.170 61.250 62.300 0.200 0.000 0.885 105 V CB 1.880 33.712 31.823 0.015 0.000 0.999 105 V HN 0.782 nan 8.190 nan 0.000 0.424 106 R N 3.758 124.391 120.500 0.221 0.000 2.740 106 R HA 0.852 5.192 4.340 0.000 0.000 0.282 106 R C -1.613 174.592 176.300 -0.160 0.000 0.969 106 R CA -0.881 55.196 56.100 -0.039 0.000 0.918 106 R CB 2.250 32.463 30.300 -0.145 0.000 1.175 106 R HN 0.529 nan 8.270 nan 0.000 0.464 107 L N 3.241 124.222 121.223 -0.404 0.000 2.289 107 L HA 0.520 4.860 4.340 0.000 0.000 0.285 107 L C -0.573 176.020 176.870 -0.463 0.000 1.049 107 L CA -0.428 54.149 54.840 -0.438 0.000 0.804 107 L CB 1.730 43.432 42.059 -0.596 0.000 1.195 107 L HN 0.672 nan 8.230 nan 0.000 0.428 108 V N 2.192 121.900 119.914 -0.343 0.000 3.126 108 V HA 1.073 5.193 4.120 0.000 0.000 0.314 108 V C -0.676 175.161 176.094 -0.428 0.000 1.138 108 V CA -0.195 61.860 62.300 -0.409 0.000 1.034 108 V CB 1.459 32.986 31.823 -0.493 0.000 1.075 108 V HN 1.175 nan 8.190 nan 0.000 0.442 109 A N 1.330 123.845 122.820 -0.510 0.000 2.515 109 A HA 0.922 5.242 4.320 0.000 0.000 0.298 109 A C -1.564 175.686 177.584 -0.557 0.000 1.059 109 A CA -0.434 51.361 52.037 -0.403 0.000 0.698 109 A CB 1.539 20.504 19.000 -0.058 0.000 1.289 109 A HN 0.876 nan 8.150 nan 0.000 0.404 110 F N 0.927 120.844 119.950 -0.056 0.000 2.508 110 F HA 0.515 5.042 4.527 0.000 0.000 0.325 110 F C 0.070 175.837 175.800 -0.056 0.000 1.090 110 F CA -0.618 57.334 58.000 -0.078 0.000 0.945 110 F CB 2.031 41.030 39.000 -0.001 0.000 1.156 110 F HN 0.556 nan 8.300 nan 0.000 0.463 111 D N 1.855 122.291 120.400 0.061 0.000 2.303 111 D HA 0.113 4.753 4.640 0.000 0.000 0.236 111 D C 0.520 176.915 176.300 0.157 0.000 1.068 111 D CA -0.396 53.667 54.000 0.104 0.000 0.830 111 D CB 0.836 41.589 40.800 -0.077 0.000 1.109 111 D HN 0.567 nan 8.370 nan 0.000 0.496 112 N N 3.318 122.135 118.700 0.194 0.000 2.412 112 N HA -0.113 4.627 4.740 0.000 0.000 0.184 112 N C 0.721 176.288 175.510 0.095 0.000 1.101 112 N CA 0.518 53.649 53.050 0.135 0.000 0.881 112 N CB 0.244 38.819 38.487 0.146 0.000 0.969 112 N HN 0.378 nan 8.380 nan 0.000 0.459 113 Q N 1.162 121.026 119.800 0.108 0.000 2.061 113 Q HA 0.122 4.462 4.340 0.000 0.000 0.195 113 Q C 1.526 177.563 176.000 0.062 0.000 0.967 113 Q CA 0.977 56.829 55.803 0.082 0.000 0.829 113 Q CB -0.101 28.696 28.738 0.098 0.000 0.900 113 Q HN 0.452 nan 8.270 nan 0.000 0.450 114 K N 0.868 121.305 120.400 0.063 0.000 2.288 114 K HA -0.066 4.254 4.320 0.000 0.000 0.201 114 K C 0.290 176.907 176.600 0.029 0.000 1.048 114 K CA 0.092 56.401 56.287 0.037 0.000 0.956 114 K CB 0.093 32.606 32.500 0.022 0.000 0.746 114 K HN 0.199 nan 8.250 nan 0.000 0.461 115 Q N 0.705 120.529 119.800 0.040 0.000 2.453 115 Q HA -0.190 4.151 4.340 0.000 0.000 0.350 115 Q C -1.689 174.330 176.000 0.032 0.000 1.447 115 Q CA 0.091 55.913 55.803 0.032 0.000 0.968 115 Q CB -0.924 27.822 28.738 0.014 0.000 1.175 115 Q HN 0.116 nan 8.270 nan 0.000 0.354 116 V N 1.191 121.139 119.914 0.056 0.000 3.147 116 V HA 0.295 4.415 4.120 0.000 0.000 0.299 116 V C -0.987 175.177 176.094 0.118 0.000 1.302 116 V CA -0.533 61.804 62.300 0.063 0.000 1.015 116 V CB 2.176 33.998 31.823 -0.001 0.000 1.086 116 V HN 0.496 nan 8.190 nan 0.000 0.437 117 Q N 2.460 122.352 119.800 0.152 0.000 2.274 117 Q HA 0.196 4.537 4.340 0.000 0.000 0.280 117 Q C 0.109 175.990 176.000 -0.199 0.000 1.047 117 Q CA 0.514 56.304 55.803 -0.021 0.000 0.907 117 Q CB 0.980 29.669 28.738 -0.081 0.000 1.171 117 Q HN 0.733 nan 8.270 nan 0.000 0.381 118 I N 4.061 124.408 120.570 -0.371 0.000 4.035 118 I HA 0.128 4.298 4.170 0.000 0.000 0.321 118 I C -0.507 175.349 176.117 -0.435 0.000 1.289 118 I CA 0.155 61.138 61.300 -0.528 0.000 1.236 118 I CB 0.667 38.017 38.000 -1.082 0.000 1.076 118 I HN 0.791 nan 8.210 nan 0.000 0.418 119 M N -1.403 118.002 119.600 -0.325 0.000 2.773 119 M HA 0.832 5.312 4.480 0.000 0.000 0.270 119 M C -0.647 175.556 176.300 -0.162 0.000 1.238 119 M CA -0.431 54.779 55.300 -0.150 0.000 0.832 119 M CB 1.501 34.131 32.600 0.050 0.000 1.672 119 M HN -0.199 nan 8.290 nan 0.000 0.480 120 G N 0.861 109.621 108.800 -0.066 0.000 2.443 120 G HA2 0.604 4.564 3.960 0.000 0.000 0.303 120 G HA3 0.604 4.564 3.960 0.000 0.000 0.303 120 G C -2.019 172.900 174.900 0.031 0.000 1.613 120 G CA -0.554 44.463 45.100 -0.139 0.000 0.879 120 G HN 1.777 nan 8.290 nan 0.000 0.632 121 F N -0.157 119.771 119.950 -0.036 0.000 2.703 121 F HA 0.755 5.282 4.527 0.000 0.000 0.308 121 F C -1.291 174.527 175.800 0.031 0.000 1.126 121 F CA -1.621 56.401 58.000 0.036 0.000 0.959 121 F CB 1.304 40.440 39.000 0.226 0.000 1.297 121 F HN 0.557 nan 8.300 nan 0.000 0.441 122 L N 2.941 124.291 121.223 0.211 0.000 2.462 122 L HA 0.422 4.762 4.340 0.000 0.000 0.272 122 L C 0.734 177.684 176.870 0.133 0.000 1.166 122 L CA 0.194 55.059 54.840 0.041 0.000 0.880 122 L CB 1.458 43.436 42.059 -0.136 0.000 1.142 122 L HN 0.799 nan 8.230 nan 0.000 0.473 123 V N 1.273 121.198 119.914 0.018 0.000 3.523 123 V HA 0.295 4.415 4.120 0.000 0.000 0.255 123 V C 0.311 176.388 176.094 -0.028 0.000 1.226 123 V CA 0.280 62.606 62.300 0.044 0.000 1.092 123 V CB -0.372 31.449 31.823 -0.002 0.000 0.817 123 V HN 0.857 nan 8.190 nan 0.000 0.458 124 Q N 1.658 121.408 119.800 -0.083 0.000 2.289 124 Q HA 0.561 4.901 4.340 0.000 0.000 0.270 124 Q C -0.925 174.915 176.000 -0.268 0.000 1.038 124 Q CA -0.804 54.908 55.803 -0.151 0.000 0.812 124 Q CB 2.437 31.090 28.738 -0.141 0.000 1.300 124 Q HN 0.695 nan 8.270 nan 0.000 0.427 125 R N 2.886 123.165 120.500 -0.369 0.000 2.670 125 R HA 0.689 5.029 4.340 0.000 0.000 0.289 125 R C -2.613 173.367 176.300 -0.534 0.000 0.965 125 R CA -1.783 53.912 56.100 -0.676 0.000 0.899 125 R CB 1.436 31.363 30.300 -0.622 0.000 1.173 125 R HN 0.360 nan 8.270 nan 0.000 0.456 126 P HA 0.006 nan 4.420 nan 0.000 0.267 126 P C -0.584 176.611 177.300 -0.175 0.000 1.200 126 P CA -0.121 62.784 63.100 -0.325 0.000 0.772 126 P CB 0.761 32.288 31.700 -0.288 0.000 0.855 127 K N 0.452 120.798 120.400 -0.089 0.000 2.362 127 K HA -0.063 4.257 4.320 0.000 0.000 0.200 127 K C 1.709 178.323 176.600 0.023 0.000 1.046 127 K CA 1.571 57.848 56.287 -0.018 0.000 0.952 127 K CB -0.458 32.032 32.500 -0.016 0.000 0.753 127 K HN 0.622 nan 8.250 nan 0.000 0.466 128 T N -1.660 112.901 114.554 0.011 0.000 3.113 128 T HA 0.169 4.519 4.350 0.000 0.000 0.256 128 T C 0.813 175.569 174.700 0.093 0.000 1.131 128 T CA -0.105 62.022 62.100 0.044 0.000 1.074 128 T CB -0.020 68.869 68.868 0.035 0.000 0.944 128 T HN 0.069 nan 8.240 nan 0.000 0.516 129 A N 1.741 124.633 122.820 0.120 0.000 2.492 129 A HA 0.462 4.783 4.320 0.000 0.000 0.254 129 A C 0.987 178.753 177.584 0.303 0.000 1.091 129 A CA -0.530 51.650 52.037 0.239 0.000 0.768 129 A CB 0.029 19.179 19.000 0.249 0.000 1.028 129 A HN 0.563 nan 8.150 nan 0.000 0.498 130 R N 1.400 122.044 120.500 0.239 0.000 2.572 130 R HA 0.079 4.419 4.340 0.000 0.000 0.370 130 R C -0.476 175.897 176.300 0.120 0.000 1.005 130 R CA 0.274 56.452 56.100 0.130 0.000 1.146 130 R CB 0.551 30.888 30.300 0.061 0.000 1.390 130 R HN 0.823 nan 8.270 nan 0.000 0.553 131 D N 0.693 121.248 120.400 0.258 0.000 2.388 131 D HA -0.009 4.631 4.640 0.000 0.000 0.221 131 D C 0.159 176.619 176.300 0.267 0.000 1.133 131 D CA -0.304 53.819 54.000 0.205 0.000 0.831 131 D CB -0.207 40.720 40.800 0.211 0.000 0.962 131 D HN 0.208 nan 8.370 nan 0.000 0.502 132 F N -0.939 119.054 119.950 0.071 0.000 2.599 132 F HA 0.668 5.195 4.527 0.000 0.000 0.311 132 F C -0.990 174.808 175.800 -0.003 0.000 1.076 132 F CA -1.142 56.890 58.000 0.054 0.000 0.937 132 F CB 1.418 40.497 39.000 0.131 0.000 1.282 132 F HN -0.364 nan 8.300 nan 0.000 0.460 133 Q N 3.022 122.725 119.800 -0.161 0.000 2.274 133 Q HA 0.436 4.776 4.340 0.000 0.000 0.260 133 Q C -2.593 173.286 176.000 -0.202 0.000 0.974 133 Q CA -2.079 53.554 55.803 -0.283 0.000 0.876 133 Q CB 1.820 30.418 28.738 -0.233 0.000 1.297 133 Q HN 0.485 nan 8.270 nan 0.000 0.446 134 P HA -0.015 nan 4.420 nan 0.000 0.267 134 P C 0.172 177.434 177.300 -0.062 0.000 1.200 134 P CA 0.231 63.275 63.100 -0.093 0.000 0.772 134 P CB 0.638 32.274 31.700 -0.106 0.000 0.855 135 A N 4.142 126.961 122.820 -0.001 0.000 1.915 135 A HA -0.286 4.034 4.320 0.000 0.000 0.220 135 A C 1.735 179.305 177.584 -0.022 0.000 1.198 135 A CA 2.423 54.465 52.037 0.008 0.000 0.647 135 A CB -1.434 17.594 19.000 0.047 0.000 0.825 135 A HN 0.756 nan 8.150 nan 0.000 0.456 136 N N -1.204 117.479 118.700 -0.028 0.000 2.521 136 N HA -0.054 4.686 4.740 0.000 0.000 0.188 136 N C 0.717 176.184 175.510 -0.071 0.000 1.146 136 N CA 0.896 53.927 53.050 -0.032 0.000 0.893 136 N CB -0.075 38.401 38.487 -0.019 0.000 0.975 136 N HN 0.438 nan 8.380 nan 0.000 0.451 137 K N 0.218 120.547 120.400 -0.117 0.000 2.438 137 K HA 0.251 4.571 4.320 0.000 0.000 0.205 137 K C 0.946 177.386 176.600 -0.266 0.000 1.033 137 K CA -0.200 55.990 56.287 -0.161 0.000 1.089 137 K CB 0.681 33.090 32.500 -0.153 0.000 0.857 137 K HN 0.185 nan 8.250 nan 0.000 0.522 138 R N 0.808 121.096 120.500 -0.354 0.000 2.148 138 R HA -0.022 4.318 4.340 0.000 0.000 0.223 138 R C 0.868 176.648 176.300 -0.868 0.000 1.088 138 R CA 0.765 56.416 56.100 -0.750 0.000 0.985 138 R CB 0.160 29.882 30.300 -0.963 0.000 0.880 138 R HN 0.049 nan 8.270 nan 0.000 0.451 139 S N -0.523 114.948 115.700 -0.382 0.000 2.568 139 S HA 0.633 5.103 4.470 0.000 0.000 0.293 139 S C -0.209 174.341 174.600 -0.082 0.000 1.089 139 S CA -0.965 57.152 58.200 -0.137 0.000 0.945 139 S CB 2.238 65.504 63.200 0.110 0.000 1.077 139 S HN 0.005 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.041 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 31.795 31.823 -0.047 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556