REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ir2_1_J DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.111 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.654 32.600 0.091 0.000 1.302 3 V N 2.137 122.108 119.914 0.094 0.000 2.407 3 V HA 0.278 4.399 4.120 0.001 0.000 0.278 3 V C -0.371 175.818 176.094 0.159 0.000 1.037 3 V CA -0.303 62.069 62.300 0.121 0.000 0.900 3 V CB 1.479 33.344 31.823 0.070 0.000 0.983 3 V HN 0.842 nan 8.190 nan 0.000 0.459 4 W N 4.517 125.830 121.300 0.022 0.000 2.446 4 W HA 0.137 4.797 4.660 0.001 0.000 0.316 4 W C 0.509 177.040 176.519 0.020 0.000 1.376 4 W CA -0.006 57.357 57.345 0.029 0.000 1.300 4 W CB 1.127 30.614 29.460 0.045 0.000 1.351 4 W HN 0.601 nan 8.180 nan 0.000 0.530 5 T N 8.121 122.506 114.554 -0.282 0.000 2.870 5 T HA 0.112 4.463 4.350 0.001 0.000 0.300 5 T C -1.053 173.576 174.700 -0.118 0.000 0.989 5 T CA -1.160 60.832 62.100 -0.180 0.000 1.139 5 T CB 1.251 69.985 68.868 -0.223 0.000 0.920 5 T HN 0.392 nan 8.240 nan 0.000 0.537 6 P HA 0.188 nan 4.420 nan 0.000 0.261 6 P C -0.289 177.006 177.300 -0.009 0.000 1.268 6 P CA -0.034 63.085 63.100 0.032 0.000 0.833 6 P CB 0.325 32.057 31.700 0.054 0.000 1.231 7 V N 1.318 121.205 119.914 -0.044 0.000 2.394 7 V HA 0.218 4.338 4.120 0.001 0.000 0.282 7 V C 0.549 176.603 176.094 -0.065 0.000 1.031 7 V CA -0.569 61.702 62.300 -0.048 0.000 0.881 7 V CB -0.150 31.642 31.823 -0.051 0.000 0.982 7 V HN 0.170 nan 8.190 nan 0.000 0.451 8 N N 3.216 121.889 118.700 -0.044 0.000 2.714 8 N HA -0.216 4.525 4.740 0.001 0.000 0.252 8 N C 0.245 175.737 175.510 -0.030 0.000 1.014 8 N CA 0.584 53.614 53.050 -0.033 0.000 0.735 8 N CB -0.571 37.877 38.487 -0.065 0.000 0.924 8 N HN 0.754 nan 8.380 nan 0.000 0.540 9 N N 0.618 119.310 118.700 -0.013 0.000 2.497 9 N HA 0.073 4.813 4.740 0.001 0.000 0.284 9 N C -0.879 174.677 175.510 0.076 0.000 1.459 9 N CA -0.260 52.786 53.050 -0.007 0.000 0.899 9 N CB 0.424 38.848 38.487 -0.106 0.000 1.316 9 N HN 0.086 nan 8.380 nan 0.000 0.500 10 K N 0.541 121.015 120.400 0.123 0.000 2.436 10 K HA 0.079 4.399 4.320 0.001 0.000 0.275 10 K C 0.421 177.185 176.600 0.273 0.000 0.999 10 K CA 0.255 56.625 56.287 0.139 0.000 0.980 10 K CB 0.573 33.134 32.500 0.103 0.000 0.919 10 K HN 0.228 nan 8.250 nan 0.000 0.484 11 M N 1.252 120.995 119.600 0.239 0.000 2.821 11 M HA 0.393 4.873 4.480 0.001 0.000 0.304 11 M C -0.200 176.279 176.300 0.297 0.000 1.233 11 M CA -0.662 54.792 55.300 0.257 0.000 0.851 11 M CB 0.669 33.382 32.600 0.189 0.000 1.723 11 M HN 0.413 nan 8.290 nan 0.000 0.493 12 F N 0.811 120.855 119.950 0.156 0.000 2.619 12 F HA 0.244 4.772 4.527 0.001 0.000 0.382 12 F C 0.296 176.131 175.800 0.059 0.000 1.466 12 F CA -0.038 58.018 58.000 0.094 0.000 1.137 12 F CB 0.431 39.475 39.000 0.073 0.000 1.205 12 F HN 0.521 nan 8.300 nan 0.000 0.525 13 E N -1.096 119.185 120.200 0.136 0.000 3.395 13 E HA -0.245 4.106 4.350 0.001 0.000 0.254 13 E C 0.042 176.705 176.600 0.104 0.000 1.446 13 E CA 1.115 57.560 56.400 0.074 0.000 2.083 13 E CB -1.047 28.631 29.700 -0.036 0.000 2.051 13 E HN 0.204 nan 8.360 nan 0.000 0.502 14 T N 1.440 115.971 114.554 -0.039 0.000 2.718 14 T HA 0.045 4.396 4.350 0.001 0.000 0.265 14 T C 0.621 175.260 174.700 -0.102 0.000 1.014 14 T CA 1.330 63.297 62.100 -0.222 0.000 1.172 14 T CB -0.482 68.101 68.868 -0.476 0.000 1.007 14 T HN 0.408 nan 8.240 nan 0.000 0.500 15 F N 0.540 120.558 119.950 0.113 0.000 2.656 15 F HA -0.280 4.247 4.527 0.001 0.000 0.381 15 F C 1.975 177.853 175.800 0.131 0.000 0.603 15 F CA 0.747 58.792 58.000 0.075 0.000 1.335 15 F CB -2.764 36.205 39.000 -0.051 0.000 1.836 15 F HN 0.688 nan 8.300 nan 0.000 0.290 16 S N -1.554 114.362 115.700 0.360 0.000 2.515 16 S HA -0.043 4.427 4.470 0.001 0.000 0.231 16 S C 1.291 176.000 174.600 0.182 0.000 0.987 16 S CA 1.055 59.416 58.200 0.268 0.000 0.936 16 S CB -0.465 62.899 63.200 0.272 0.000 0.766 16 S HN 0.435 nan 8.310 nan 0.000 0.528 17 Y N 1.403 121.826 120.300 0.204 0.000 2.457 17 Y HA 0.511 5.061 4.550 0.001 0.000 0.263 17 Y C 0.743 176.749 175.900 0.177 0.000 1.164 17 Y CA -0.604 57.621 58.100 0.209 0.000 1.274 17 Y CB -0.015 38.550 38.460 0.175 0.000 1.097 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.137 121.512 121.223 0.254 0.000 2.365 18 L HA 0.447 4.788 4.340 0.001 0.000 0.267 18 L C -2.089 174.842 176.870 0.100 0.000 1.033 18 L CA -2.266 52.666 54.840 0.153 0.000 0.802 18 L CB 0.737 42.852 42.059 0.092 0.000 1.267 18 L HN -0.165 nan 8.230 nan 0.000 0.457 19 P HA 0.147 nan 4.420 nan 0.000 0.270 19 P C -2.496 174.817 177.300 0.022 0.000 1.223 19 P CA -0.859 62.270 63.100 0.048 0.000 0.785 19 P CB -0.241 31.476 31.700 0.028 0.000 0.923 20 P HA -0.002 nan 4.420 nan 0.000 0.262 20 P C -0.443 176.835 177.300 -0.036 0.000 1.182 20 P CA 0.523 63.624 63.100 0.001 0.000 0.761 20 P CB 0.147 31.856 31.700 0.016 0.000 0.795 21 L N 2.315 123.497 121.223 -0.068 0.000 2.455 21 L HA 0.094 4.435 4.340 0.001 0.000 0.272 21 L C 1.269 178.097 176.870 -0.071 0.000 1.174 21 L CA -0.076 54.691 54.840 -0.120 0.000 0.869 21 L CB 0.121 42.059 42.059 -0.202 0.000 1.130 21 L HN 0.484 nan 8.230 nan 0.000 0.474 22 S N 0.913 116.568 115.700 -0.074 0.000 2.634 22 S HA 0.117 4.587 4.470 0.001 0.000 0.261 22 S C 0.668 175.247 174.600 -0.036 0.000 1.271 22 S CA -0.818 57.355 58.200 -0.045 0.000 0.985 22 S CB 1.122 64.296 63.200 -0.044 0.000 0.968 22 S HN 0.596 nan 8.310 nan 0.000 0.568 23 D N 0.423 120.811 120.400 -0.019 0.000 2.178 23 D HA -0.112 4.528 4.640 0.001 0.000 0.201 23 D C 1.679 177.973 176.300 -0.009 0.000 0.980 23 D CA 1.368 55.364 54.000 -0.006 0.000 0.842 23 D CB -0.259 40.539 40.800 -0.004 0.000 0.948 23 D HN 0.847 nan 8.370 nan 0.000 0.472 24 E N 0.595 120.782 120.200 -0.022 0.000 2.106 24 E HA -0.154 4.196 4.350 0.001 0.000 0.192 24 E C 1.896 178.470 176.600 -0.043 0.000 0.984 24 E CA 0.676 57.061 56.400 -0.025 0.000 0.806 24 E CB 0.183 29.866 29.700 -0.028 0.000 0.750 24 E HN 0.284 nan 8.360 nan 0.000 0.458 25 Q N -0.022 119.733 119.800 -0.075 0.000 2.172 25 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 25 Q C 2.232 178.148 176.000 -0.141 0.000 0.964 25 Q CA 0.990 56.712 55.803 -0.135 0.000 0.855 25 Q CB 0.102 28.726 28.738 -0.191 0.000 0.918 25 Q HN 0.406 nan 8.270 nan 0.000 0.444 26 I N 0.519 121.048 120.570 -0.069 0.000 2.353 26 I HA -0.203 3.967 4.170 0.001 0.000 0.248 26 I C 2.332 178.504 176.117 0.091 0.000 1.119 26 I CA 0.700 62.022 61.300 0.037 0.000 1.417 26 I CB -0.295 37.782 38.000 0.130 0.000 1.078 26 I HN 0.135 nan 8.210 nan 0.000 0.421 27 A N 0.858 123.706 122.820 0.045 0.000 1.930 27 A HA -0.118 4.203 4.320 0.001 0.000 0.217 27 A C 2.540 180.159 177.584 0.058 0.000 1.175 27 A CA 1.698 53.767 52.037 0.054 0.000 0.627 27 A CB -0.646 18.371 19.000 0.028 0.000 0.815 27 A HN 0.414 nan 8.150 nan 0.000 0.443 28 A N -1.099 121.734 122.820 0.022 0.000 1.930 28 A HA -0.147 4.173 4.320 0.001 0.000 0.217 28 A C 2.109 179.739 177.584 0.076 0.000 1.175 28 A CA 1.549 53.598 52.037 0.021 0.000 0.627 28 A CB -0.386 18.589 19.000 -0.042 0.000 0.815 28 A HN 0.484 nan 8.150 nan 0.000 0.443 29 Q N -0.250 119.596 119.800 0.077 0.000 2.119 29 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 29 Q C 2.318 178.515 176.000 0.328 0.000 0.972 29 Q CA 1.511 57.439 55.803 0.209 0.000 0.847 29 Q CB -0.780 28.070 28.738 0.187 0.000 0.903 29 Q HN 0.491 nan 8.270 nan 0.000 0.433 30 V N 1.986 122.051 119.914 0.253 0.000 2.343 30 V HA -0.225 3.896 4.120 0.001 0.000 0.247 30 V C 1.788 177.983 176.094 0.169 0.000 1.051 30 V CA 1.893 64.316 62.300 0.205 0.000 1.036 30 V CB -0.529 31.381 31.823 0.144 0.000 0.654 30 V HN 0.250 nan 8.190 nan 0.000 0.451 31 D N -0.957 119.531 120.400 0.147 0.000 2.144 31 D HA -0.206 4.434 4.640 0.001 0.000 0.199 31 D C 1.953 178.340 176.300 0.145 0.000 0.984 31 D CA 1.455 55.523 54.000 0.113 0.000 0.834 31 D CB -0.215 40.639 40.800 0.091 0.000 0.955 31 D HN 0.557 nan 8.370 nan 0.000 0.465 32 Y N 1.606 121.950 120.300 0.072 0.000 2.181 32 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 32 Y C 2.223 178.173 175.900 0.083 0.000 1.146 32 Y CA 0.985 59.134 58.100 0.083 0.000 1.164 32 Y CB -0.466 38.091 38.460 0.162 0.000 0.982 32 Y HN -0.091 nan 8.280 nan 0.000 0.515 33 I N -1.208 119.465 120.570 0.172 0.000 2.099 33 I HA -0.345 3.826 4.170 0.001 0.000 0.239 33 I C 2.249 178.338 176.117 -0.047 0.000 1.066 33 I CA 1.636 63.031 61.300 0.158 0.000 1.324 33 I CB -0.741 37.397 38.000 0.229 0.000 1.037 33 I HN 0.039 nan 8.210 nan 0.000 0.401 34 V N 1.137 121.043 119.914 -0.013 0.000 2.343 34 V HA -0.303 3.817 4.120 0.001 0.000 0.247 34 V C 2.721 178.729 176.094 -0.144 0.000 1.051 34 V CA 1.961 64.231 62.300 -0.051 0.000 1.036 34 V CB -1.145 30.677 31.823 -0.002 0.000 0.654 34 V HN 0.520 nan 8.190 nan 0.000 0.451 35 A N 0.200 122.924 122.820 -0.160 0.000 1.978 35 A HA -0.222 4.099 4.320 0.001 0.000 0.220 35 A C 1.943 179.307 177.584 -0.366 0.000 1.170 35 A CA 1.979 53.899 52.037 -0.195 0.000 0.636 35 A CB -0.547 18.379 19.000 -0.123 0.000 0.810 35 A HN 0.619 nan 8.150 nan 0.000 0.448 36 N N -0.904 117.397 118.700 -0.666 0.000 2.336 36 N HA 0.118 4.858 4.740 0.001 0.000 0.189 36 N C 1.031 175.969 175.510 -0.955 0.000 1.113 36 N CA 0.871 53.271 53.050 -1.085 0.000 0.858 36 N CB 0.330 37.413 38.487 -2.341 0.000 0.970 36 N HN 0.612 nan 8.380 nan 0.000 0.471 37 G N 0.666 109.160 108.800 -0.510 0.000 2.179 37 G HA2 -0.219 3.741 3.960 0.001 0.000 0.257 37 G HA3 -0.219 3.741 3.960 0.001 0.000 0.257 37 G C -0.204 174.640 174.900 -0.093 0.000 1.010 37 G CA -0.109 44.843 45.100 -0.246 0.000 0.736 37 G HN 0.231 nan 8.290 nan 0.000 0.513 38 W N -0.544 120.745 121.300 -0.019 0.000 2.253 38 W HA 0.647 5.309 4.660 0.003 0.000 0.348 38 W C 0.818 177.352 176.519 0.025 0.000 1.229 38 W CA -1.675 55.673 57.345 0.006 0.000 1.335 38 W CB 0.251 29.690 29.460 -0.034 0.000 1.165 38 W HN 0.048 nan 8.180 nan 0.000 0.631 39 I N 4.020 124.776 120.570 0.311 0.000 2.291 39 I HA 0.122 4.293 4.170 0.001 0.000 0.292 39 I C -1.995 174.156 176.117 0.057 0.000 1.064 39 I CA -1.744 59.661 61.300 0.174 0.000 1.269 39 I CB 0.289 38.420 38.000 0.219 0.000 1.418 39 I HN -0.195 nan 8.210 nan 0.000 0.485 40 P HA 0.147 nan 4.420 nan 0.000 0.271 40 P C -0.785 176.477 177.300 -0.064 0.000 1.218 40 P CA -0.308 62.772 63.100 -0.033 0.000 0.780 40 P CB 0.850 32.557 31.700 0.013 0.000 0.901 41 C N 3.625 122.865 119.300 -0.101 0.000 3.181 41 C HA 0.523 4.983 4.460 0.001 0.000 0.362 41 C C -1.594 173.392 174.990 -0.006 0.000 1.125 41 C CA -0.504 58.504 59.018 -0.018 0.000 1.265 41 C CB 0.028 27.800 27.740 0.053 0.000 1.632 41 C HN 0.443 nan 8.230 nan 0.000 0.525 42 L N 4.052 125.354 121.223 0.133 0.000 2.334 42 L HA 0.719 5.060 4.340 0.001 0.000 0.273 42 L C -0.137 176.910 176.870 0.294 0.000 1.013 42 L CA -0.207 54.726 54.840 0.155 0.000 0.816 42 L CB 1.715 43.861 42.059 0.145 0.000 1.278 42 L HN 0.672 nan 8.230 nan 0.000 0.431 43 E N 2.107 122.484 120.200 0.294 0.000 2.367 43 E HA 0.621 4.972 4.350 0.001 0.000 0.273 43 E C -1.608 175.342 176.600 0.583 0.000 0.903 43 E CA -0.650 55.997 56.400 0.411 0.000 0.764 43 E CB 2.979 32.862 29.700 0.305 0.000 1.252 43 E HN 0.356 nan 8.360 nan 0.000 0.446 44 F N -0.573 119.537 119.950 0.265 0.000 2.662 44 F HA 0.917 5.444 4.527 0.001 0.000 0.312 44 F C -1.496 174.118 175.800 -0.309 0.000 1.113 44 F CA -1.163 56.848 58.000 0.019 0.000 0.951 44 F CB 1.329 40.231 39.000 -0.163 0.000 1.344 44 F HN 0.514 nan 8.300 nan 0.000 0.462 45 A N 0.930 123.410 122.820 -0.566 0.000 2.577 45 A HA 0.563 4.883 4.320 0.001 0.000 0.297 45 A C -1.061 176.303 177.584 -0.366 0.000 1.060 45 A CA -0.679 50.908 52.037 -0.751 0.000 0.697 45 A CB 1.194 19.279 19.000 -1.525 0.000 1.281 45 A HN 1.073 nan 8.150 nan 0.000 0.402 46 E N 1.218 121.294 120.200 -0.206 0.000 2.408 46 E HA 0.286 4.636 4.350 0.001 0.000 0.259 46 E C 0.991 177.592 176.600 0.002 0.000 1.110 46 E CA 0.162 56.538 56.400 -0.041 0.000 0.929 46 E CB 0.894 30.595 29.700 0.002 0.000 0.971 46 E HN 0.585 nan 8.360 nan 0.000 0.438 47 S N 1.529 117.298 115.700 0.115 0.000 2.378 47 S HA -0.231 4.240 4.470 0.001 0.000 0.229 47 S C 1.152 175.845 174.600 0.154 0.000 1.052 47 S CA 2.050 60.399 58.200 0.248 0.000 1.084 47 S CB -0.565 62.760 63.200 0.209 0.000 0.950 47 S HN 0.633 nan 8.310 nan 0.000 0.440 48 D N 0.671 121.125 120.400 0.090 0.000 2.384 48 D HA -0.014 4.627 4.640 0.001 0.000 0.222 48 D C 0.889 177.209 176.300 0.034 0.000 0.976 48 D CA 0.762 54.807 54.000 0.074 0.000 0.915 48 D CB 0.001 40.836 40.800 0.058 0.000 0.896 48 D HN 0.548 nan 8.370 nan 0.000 0.523 49 K N -0.306 120.069 120.400 -0.043 0.000 2.646 49 K HA 0.378 4.699 4.320 0.001 0.000 0.206 49 K C 0.914 177.398 176.600 -0.192 0.000 1.069 49 K CA -0.156 56.077 56.287 -0.090 0.000 1.067 49 K CB 1.546 33.961 32.500 -0.142 0.000 0.807 49 K HN -0.094 nan 8.250 nan 0.000 0.482 50 A N 0.494 123.192 122.820 -0.203 0.000 1.878 50 A HA 0.097 4.417 4.320 0.001 0.000 0.213 50 A C 0.367 177.817 177.584 -0.223 0.000 1.192 50 A CA 0.854 52.674 52.037 -0.361 0.000 0.619 50 A CB -0.110 18.366 19.000 -0.873 0.000 0.837 50 A HN 0.214 nan 8.150 nan 0.000 0.446 51 Y N -0.625 119.660 120.300 -0.024 0.000 2.419 51 Y HA 0.447 4.998 4.550 0.001 0.000 0.328 51 Y C 0.608 176.483 175.900 -0.042 0.000 1.162 51 Y CA -1.200 56.843 58.100 -0.097 0.000 1.174 51 Y CB 1.029 39.410 38.460 -0.133 0.000 1.228 51 Y HN 0.175 nan 8.280 nan 0.000 0.473 52 V N 0.487 120.442 119.914 0.068 0.000 2.901 52 V HA 0.459 4.580 4.120 0.001 0.000 0.307 52 V C 0.005 176.141 176.094 0.069 0.000 1.084 52 V CA -0.343 61.970 62.300 0.021 0.000 1.184 52 V CB 0.186 31.919 31.823 -0.149 0.000 0.941 52 V HN 0.847 nan 8.190 nan 0.000 0.493 53 S N 1.878 117.647 115.700 0.115 0.000 2.705 53 S HA 0.587 5.058 4.470 0.001 0.000 0.280 53 S C -0.223 174.483 174.600 0.178 0.000 1.174 53 S CA -0.728 57.546 58.200 0.124 0.000 0.823 53 S CB 1.930 65.190 63.200 0.100 0.000 1.162 53 S HN 0.754 nan 8.310 nan 0.000 0.487 54 N N 0.552 119.336 118.700 0.140 0.000 2.197 54 N HA 0.070 4.811 4.740 0.001 0.000 0.228 54 N C 1.025 176.560 175.510 0.042 0.000 1.212 54 N CA 0.099 53.231 53.050 0.136 0.000 0.883 54 N CB 0.362 38.917 38.487 0.114 0.000 1.107 54 N HN 0.774 nan 8.380 nan 0.000 0.519 55 E N 1.004 121.228 120.200 0.039 0.000 2.097 55 E HA -0.149 4.202 4.350 0.001 0.000 0.196 55 E C 1.074 177.612 176.600 -0.103 0.000 1.000 55 E CA 1.259 57.649 56.400 -0.017 0.000 0.804 55 E CB -0.535 29.172 29.700 0.012 0.000 0.740 55 E HN 0.007 nan 8.360 nan 0.000 0.454 56 S N 1.342 116.979 115.700 -0.104 0.000 2.447 56 S HA 0.057 4.527 4.470 0.001 0.000 0.233 56 S C 2.013 176.083 174.600 -0.883 0.000 1.006 56 S CA 0.842 58.858 58.200 -0.306 0.000 0.957 56 S CB -0.265 62.872 63.200 -0.106 0.000 0.773 56 S HN 0.558 nan 8.310 nan 0.000 0.507 57 A N 1.269 123.563 122.820 -0.876 0.000 2.186 57 A HA 0.004 4.325 4.320 0.001 0.000 0.219 57 A C 1.874 179.085 177.584 -0.622 0.000 1.159 57 A CA 0.689 52.047 52.037 -1.133 0.000 0.680 57 A CB -0.708 18.061 19.000 -0.386 0.000 0.787 57 A HN 0.570 nan 8.150 nan 0.000 0.467 58 I N -1.075 119.256 120.570 -0.398 0.000 2.567 58 I HA -0.193 3.978 4.170 0.001 0.000 0.257 58 I C 1.966 177.980 176.117 -0.172 0.000 1.184 58 I CA 1.039 62.217 61.300 -0.204 0.000 1.451 58 I CB -0.053 37.868 38.000 -0.131 0.000 1.089 58 I HN 0.301 nan 8.210 nan 0.000 0.441 59 R N -0.315 120.027 120.500 -0.264 0.000 2.317 59 R HA 0.125 4.466 4.340 0.001 0.000 0.208 59 R C -0.193 176.191 176.300 0.139 0.000 0.914 59 R CA -0.155 55.901 56.100 -0.073 0.000 1.060 59 R CB 0.164 30.436 30.300 -0.047 0.000 1.015 59 R HN 0.110 nan 8.270 nan 0.000 0.498 60 F N -0.130 119.759 119.950 -0.102 0.000 2.380 60 F HA 0.469 4.996 4.527 0.001 0.000 0.321 60 F C 1.470 177.226 175.800 -0.073 0.000 1.103 60 F CA -1.675 56.258 58.000 -0.110 0.000 1.067 60 F CB 0.085 38.991 39.000 -0.156 0.000 1.265 60 F HN -0.089 nan 8.300 nan 0.000 0.517 61 G N -0.393 108.488 108.800 0.135 0.000 2.773 61 G HA2 0.251 4.211 3.960 0.001 0.000 0.186 61 G HA3 0.251 4.211 3.960 0.001 0.000 0.186 61 G C -0.507 174.422 174.900 0.049 0.000 1.411 61 G CA -0.526 44.605 45.100 0.051 0.000 1.054 61 G HN 0.446 nan 8.290 nan 0.000 0.579 62 S N 0.626 116.332 115.700 0.009 0.000 3.811 62 S HA 0.236 4.707 4.470 0.001 0.000 0.205 62 S C 0.660 175.244 174.600 -0.025 0.000 1.445 62 S CA -0.110 58.094 58.200 0.006 0.000 1.097 62 S CB -0.289 62.910 63.200 -0.001 0.000 1.350 62 S HN 0.919 nan 8.310 nan 0.000 0.471 63 V N -1.216 118.666 119.914 -0.053 0.000 2.925 63 V HA 0.293 4.414 4.120 0.001 0.000 0.361 63 V C 1.116 177.126 176.094 -0.140 0.000 1.361 63 V CA -0.121 62.096 62.300 -0.138 0.000 1.184 63 V CB -0.250 31.415 31.823 -0.263 0.000 1.245 63 V HN 0.502 nan 8.190 nan 0.000 0.575 64 S N -1.308 114.406 115.700 0.024 0.000 2.562 64 S HA 0.053 4.524 4.470 0.001 0.000 0.221 64 S C 0.888 175.495 174.600 0.013 0.000 0.975 64 S CA 0.250 58.523 58.200 0.121 0.000 0.918 64 S CB -0.916 62.394 63.200 0.184 0.000 0.772 64 S HN 0.626 nan 8.310 nan 0.000 0.531 65 C N 2.608 121.894 119.300 -0.023 0.000 2.419 65 C HA 0.154 4.614 4.460 0.001 0.000 0.398 65 C C 1.461 176.401 174.990 -0.085 0.000 1.498 65 C CA -0.036 58.955 59.018 -0.045 0.000 1.494 65 C CB -2.022 25.703 27.740 -0.026 0.000 2.485 65 C HN 0.810 nan 8.230 nan 0.000 0.608 66 L N 2.227 123.350 121.223 -0.166 0.000 3.843 66 L HA -0.238 4.103 4.340 0.001 0.000 0.411 66 L C -0.264 176.406 176.870 -0.332 0.000 1.205 66 L CA 0.434 55.152 54.840 -0.203 0.000 0.945 66 L CB -1.611 40.432 42.059 -0.027 0.000 1.929 66 L HN 0.837 nan 8.230 nan 0.000 0.934 67 Y N 0.246 120.171 120.300 -0.625 0.000 2.341 67 Y HA 0.648 5.199 4.550 0.001 0.000 0.338 67 Y C -0.514 175.013 175.900 -0.622 0.000 0.965 67 Y CA -0.768 57.106 58.100 -0.377 0.000 1.108 67 Y CB 1.007 39.437 38.460 -0.051 0.000 1.180 67 Y HN 0.032 nan 8.280 nan 0.000 0.458 68 Y N 3.380 123.330 120.300 -0.583 0.000 2.513 68 Y HA 0.312 4.862 4.550 0.001 0.000 0.340 68 Y C -0.508 175.126 175.900 -0.444 0.000 1.055 68 Y CA -1.472 56.449 58.100 -0.298 0.000 1.020 68 Y CB 1.442 39.812 38.460 -0.149 0.000 1.301 68 Y HN 0.536 nan 8.280 nan 0.000 0.453 69 D N 1.932 122.337 120.400 0.008 0.000 2.354 69 D HA 0.161 4.802 4.640 0.001 0.000 0.247 69 D C 0.002 176.341 176.300 0.065 0.000 1.138 69 D CA 0.220 54.243 54.000 0.039 0.000 0.958 69 D CB 0.733 41.617 40.800 0.140 0.000 1.144 69 D HN 0.692 nan 8.370 nan 0.000 0.458 70 N N 0.220 118.977 118.700 0.096 0.000 2.850 70 N HA -0.187 4.554 4.740 0.001 0.000 0.249 70 N C 0.900 176.507 175.510 0.163 0.000 1.060 70 N CA 0.547 53.690 53.050 0.155 0.000 0.825 70 N CB -0.770 37.800 38.487 0.138 0.000 1.132 70 N HN 0.468 nan 8.380 nan 0.000 0.564 71 R N -0.757 119.749 120.500 0.010 0.000 2.075 71 R HA 0.053 4.393 4.340 0.001 0.000 0.226 71 R C 0.122 176.351 176.300 -0.118 0.000 1.114 71 R CA 0.799 56.810 56.100 -0.147 0.000 0.972 71 R CB 0.001 30.129 30.300 -0.286 0.000 0.869 71 R HN 0.152 nan 8.270 nan 0.000 0.437 72 Y N -0.442 119.894 120.300 0.060 0.000 2.359 72 Y HA 0.003 4.553 4.550 0.001 0.000 0.330 72 Y C 0.260 176.333 175.900 0.288 0.000 1.143 72 Y CA -0.386 57.769 58.100 0.093 0.000 1.318 72 Y CB 0.394 38.890 38.460 0.059 0.000 1.234 72 Y HN -0.035 nan 8.280 nan 0.000 0.522 73 W N 0.162 121.519 121.300 0.095 0.000 3.164 73 W HA 0.487 5.147 4.660 0.001 0.000 0.325 73 W C -0.534 175.897 176.519 -0.147 0.000 1.228 73 W CA -1.342 55.967 57.345 -0.059 0.000 1.024 73 W CB 0.573 29.994 29.460 -0.065 0.000 1.534 73 W HN 0.146 nan 8.180 nan 0.000 0.614 74 T N 2.539 116.977 114.554 -0.194 0.000 2.806 74 T HA 0.307 4.657 4.350 0.001 0.000 0.290 74 T C 0.070 174.628 174.700 -0.236 0.000 0.966 74 T CA -0.511 61.336 62.100 -0.422 0.000 1.060 74 T CB 0.452 68.722 68.868 -0.997 0.000 0.927 74 T HN 0.256 nan 8.240 nan 0.000 0.485 75 M N 4.463 124.069 119.600 0.009 0.000 2.219 75 M HA 0.190 4.671 4.480 0.001 0.000 0.353 75 M C -0.441 176.092 176.300 0.388 0.000 1.304 75 M CA -0.449 54.969 55.300 0.197 0.000 1.115 75 M CB 0.524 33.204 32.600 0.133 0.000 1.664 75 M HN 0.717 nan 8.290 nan 0.000 0.459 76 W N 8.794 130.285 121.300 0.317 0.000 2.387 76 W HA 0.199 4.860 4.660 0.000 0.000 0.310 76 W C -0.146 176.473 176.519 0.168 0.000 1.181 76 W CA -0.232 57.295 57.345 0.303 0.000 1.333 76 W CB 0.482 30.064 29.460 0.203 0.000 1.286 76 W HN 0.923 nan 8.180 nan 0.000 0.455 77 K N 1.905 122.063 120.400 -0.403 0.000 1.751 77 K HA -0.306 4.015 4.320 0.001 0.000 0.134 77 K C -0.354 176.193 176.600 -0.087 0.000 1.167 77 K CA 1.549 57.629 56.287 -0.345 0.000 0.330 77 K CB -1.369 30.840 32.500 -0.486 0.000 0.663 77 K HN 0.540 nan 8.250 nan 0.000 0.817 78 L N 0.741 121.938 121.223 -0.044 0.000 2.359 78 L HA 0.481 4.821 4.340 0.001 0.000 0.256 78 L C -2.503 174.341 176.870 -0.044 0.000 1.026 78 L CA -2.255 52.589 54.840 0.007 0.000 0.828 78 L CB 1.951 44.042 42.059 0.054 0.000 1.406 78 L HN 0.300 nan 8.230 nan 0.000 0.413 79 P HA 0.138 nan 4.420 nan 0.000 0.268 79 P C -0.600 176.395 177.300 -0.508 0.000 1.205 79 P CA 0.134 63.020 63.100 -0.358 0.000 0.771 79 P CB 0.360 31.676 31.700 -0.640 0.000 0.858 80 M N 2.879 122.322 119.600 -0.262 0.000 3.596 80 M HA 0.180 4.660 4.480 0.001 0.000 0.219 80 M C -0.429 175.823 176.300 -0.080 0.000 1.471 80 M CA -0.095 55.136 55.300 -0.114 0.000 1.644 80 M CB -0.958 31.638 32.600 -0.007 0.000 1.083 80 M HN 0.189 nan 8.290 nan 0.000 0.579 81 F N 0.958 120.966 119.950 0.095 0.000 2.607 81 F HA 0.228 4.755 4.527 0.000 0.000 0.374 81 F C 1.655 177.494 175.800 0.065 0.000 1.104 81 F CA 1.174 59.224 58.000 0.083 0.000 1.296 81 F CB -0.068 38.971 39.000 0.064 0.000 1.085 81 F HN 0.772 nan 8.300 nan 0.000 0.584 82 G N 0.956 109.906 108.800 0.251 0.000 2.189 82 G HA2 -0.353 3.608 3.960 0.001 0.000 0.267 82 G HA3 -0.353 3.608 3.960 0.001 0.000 0.267 82 G C 0.367 175.328 174.900 0.102 0.000 0.975 82 G CA -0.110 45.079 45.100 0.148 0.000 0.644 82 G HN 0.972 nan 8.290 nan 0.000 0.537 83 C N 1.221 120.580 119.300 0.097 0.000 2.648 83 C HA 0.625 5.086 4.460 0.001 0.000 0.415 83 C C 1.618 176.639 174.990 0.052 0.000 1.366 83 C CA 0.257 59.316 59.018 0.067 0.000 1.756 83 C CB -0.371 27.404 27.740 0.059 0.000 2.549 83 C HN 0.493 nan 8.230 nan 0.000 0.597 84 R N 2.321 122.845 120.500 0.039 0.000 2.600 84 R HA 0.190 4.530 4.340 0.001 0.000 0.392 84 R C -0.873 175.441 176.300 0.022 0.000 1.032 84 R CA -0.149 55.966 56.100 0.024 0.000 1.139 84 R CB 0.224 30.533 30.300 0.016 0.000 1.400 84 R HN 0.748 nan 8.270 nan 0.000 0.566 85 D N 0.978 121.396 120.400 0.031 0.000 2.471 85 D HA 0.176 4.817 4.640 0.001 0.000 0.245 85 D C -1.545 174.777 176.300 0.036 0.000 1.116 85 D CA -2.374 51.644 54.000 0.030 0.000 0.853 85 D CB 1.930 42.748 40.800 0.030 0.000 1.123 85 D HN -0.144 nan 8.370 nan 0.000 0.540 86 P HA -0.179 nan 4.420 nan 0.000 0.216 86 P C 1.626 178.951 177.300 0.041 0.000 1.150 86 P CA 0.842 63.969 63.100 0.044 0.000 0.837 86 P CB 0.225 31.952 31.700 0.045 0.000 0.786 87 M N -0.130 119.490 119.600 0.034 0.000 2.149 87 M HA -0.174 4.307 4.480 0.001 0.000 0.261 87 M C 2.440 178.761 176.300 0.034 0.000 1.064 87 M CA 1.581 56.899 55.300 0.031 0.000 1.102 87 M CB -1.793 30.822 32.600 0.025 0.000 1.369 87 M HN 0.095 nan 8.290 nan 0.000 0.408 88 Q N 0.128 119.951 119.800 0.038 0.000 2.084 88 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 88 Q C 2.000 178.031 176.000 0.051 0.000 0.978 88 Q CA 1.718 57.548 55.803 0.045 0.000 0.844 88 Q CB 0.133 28.899 28.738 0.047 0.000 0.898 88 Q HN 0.345 nan 8.270 nan 0.000 0.426 89 V N 0.829 120.772 119.914 0.048 0.000 2.295 89 V HA -0.257 3.863 4.120 0.001 0.000 0.246 89 V C 2.343 178.457 176.094 0.034 0.000 1.049 89 V CA 1.150 63.478 62.300 0.047 0.000 1.024 89 V CB -0.542 31.309 31.823 0.047 0.000 0.648 89 V HN 0.429 nan 8.190 nan 0.000 0.447 90 L N -0.141 121.102 121.223 0.033 0.000 2.079 90 L HA -0.149 4.192 4.340 0.001 0.000 0.210 90 L C 2.633 179.507 176.870 0.008 0.000 1.081 90 L CA 1.915 56.767 54.840 0.020 0.000 0.752 90 L CB -1.386 40.687 42.059 0.024 0.000 0.896 90 L HN 0.354 nan 8.230 nan 0.000 0.433 91 R N -0.514 119.999 120.500 0.021 0.000 2.096 91 R HA -0.141 4.199 4.340 0.001 0.000 0.235 91 R C 2.036 178.353 176.300 0.028 0.000 1.127 91 R CA 0.746 56.860 56.100 0.023 0.000 0.968 91 R CB 0.014 30.337 30.300 0.037 0.000 0.861 91 R HN 0.345 nan 8.270 nan 0.000 0.440 92 E N 0.711 120.941 120.200 0.050 0.000 2.152 92 E HA -0.099 4.252 4.350 0.001 0.000 0.192 92 E C 1.989 178.537 176.600 -0.087 0.000 0.983 92 E CA 0.790 57.241 56.400 0.084 0.000 0.818 92 E CB -0.060 29.744 29.700 0.173 0.000 0.758 92 E HN 0.377 nan 8.360 nan 0.000 0.467 93 I N 0.406 120.921 120.570 -0.091 0.000 2.226 93 I HA -0.244 3.927 4.170 0.001 0.000 0.245 93 I C 2.285 178.286 176.117 -0.194 0.000 1.100 93 I CA 0.741 61.945 61.300 -0.160 0.000 1.374 93 I CB -0.232 37.715 38.000 -0.090 0.000 1.057 93 I HN -0.054 nan 8.210 nan 0.000 0.413 94 V N 1.014 120.855 119.914 -0.122 0.000 2.358 94 V HA -0.272 3.848 4.120 0.001 0.000 0.246 94 V C 2.724 178.724 176.094 -0.156 0.000 1.047 94 V CA 1.927 64.159 62.300 -0.114 0.000 1.035 94 V CB -1.023 30.765 31.823 -0.058 0.000 0.658 94 V HN 0.483 nan 8.190 nan 0.000 0.452 95 A N -0.877 121.863 122.820 -0.133 0.000 1.877 95 A HA -0.297 4.023 4.320 0.001 0.000 0.216 95 A C 2.450 179.768 177.584 -0.443 0.000 1.186 95 A CA 2.194 54.172 52.037 -0.098 0.000 0.620 95 A CB -1.245 17.852 19.000 0.162 0.000 0.822 95 A HN 0.606 nan 8.150 nan 0.000 0.443 96 C N -0.075 118.636 119.300 -0.981 0.000 2.436 96 C HA -0.115 4.346 4.460 0.001 0.000 0.277 96 C C 3.216 177.740 174.990 -0.776 0.000 1.241 96 C CA 2.390 60.378 59.018 -1.716 0.000 1.721 96 C CB -1.479 25.245 27.740 -1.694 0.000 2.043 96 C HN 0.747 nan 8.230 nan 0.000 0.472 97 T N -1.152 113.117 114.554 -0.475 0.000 2.881 97 T HA -0.214 4.136 4.350 0.001 0.000 0.270 97 T C 1.880 176.448 174.700 -0.221 0.000 1.068 97 T CA 1.846 63.781 62.100 -0.276 0.000 1.131 97 T CB -0.526 68.221 68.868 -0.201 0.000 0.871 97 T HN 0.741 nan 8.240 nan 0.000 0.479 98 K N 1.165 121.424 120.400 -0.234 0.000 2.116 98 K HA 0.205 4.525 4.320 0.001 0.000 0.203 98 K C 2.592 179.069 176.600 -0.204 0.000 1.052 98 K CA 0.871 57.055 56.287 -0.172 0.000 0.952 98 K CB -0.434 31.991 32.500 -0.125 0.000 0.729 98 K HN 0.400 nan 8.250 nan 0.000 0.446 99 A N 0.346 123.005 122.820 -0.268 0.000 1.929 99 A HA 0.001 4.322 4.320 0.001 0.000 0.216 99 A C 0.464 177.609 177.584 -0.731 0.000 1.176 99 A CA 0.814 52.614 52.037 -0.396 0.000 0.628 99 A CB -0.053 18.827 19.000 -0.199 0.000 0.816 99 A HN 0.264 nan 8.150 nan 0.000 0.444 100 F N -0.360 119.435 119.950 -0.259 0.000 2.531 100 F HA 0.312 4.839 4.527 0.001 0.000 0.333 100 F C -1.736 173.951 175.800 -0.187 0.000 1.292 100 F CA -1.845 56.031 58.000 -0.207 0.000 1.184 100 F CB 1.537 40.363 39.000 -0.290 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.124 nan 4.420 nan 0.000 0.230 101 P C 0.520 177.782 177.300 -0.063 0.000 1.158 101 P CA 1.263 64.317 63.100 -0.076 0.000 0.769 101 P CB 0.483 32.132 31.700 -0.085 0.000 0.807 102 D N -0.861 119.524 120.400 -0.026 0.000 2.571 102 D HA 0.356 4.997 4.640 0.001 0.000 0.239 102 D C -0.027 176.238 176.300 -0.059 0.000 1.267 102 D CA -0.400 53.571 54.000 -0.048 0.000 0.823 102 D CB 0.160 40.950 40.800 -0.016 0.000 1.056 102 D HN 0.003 nan 8.370 nan 0.000 0.494 103 A N -0.340 122.457 122.820 -0.040 0.000 2.313 103 A HA 0.602 4.922 4.320 0.001 0.000 0.323 103 A C -1.016 176.470 177.584 -0.164 0.000 1.133 103 A CA -0.565 51.445 52.037 -0.045 0.000 0.847 103 A CB 0.586 19.646 19.000 0.099 0.000 1.308 103 A HN 0.168 nan 8.150 nan 0.000 0.475 104 Y N -0.234 119.949 120.300 -0.196 0.000 2.309 104 Y HA 0.458 5.009 4.550 0.001 0.000 0.327 104 Y C 0.185 176.038 175.900 -0.078 0.000 1.172 104 Y CA 0.457 58.422 58.100 -0.225 0.000 1.280 104 Y CB 1.416 39.648 38.460 -0.380 0.000 1.234 104 Y HN 0.331 nan 8.280 nan 0.000 0.512 105 V N 4.407 124.434 119.914 0.188 0.000 2.686 105 V HA 0.561 4.682 4.120 0.001 0.000 0.306 105 V C -0.867 175.346 176.094 0.199 0.000 1.065 105 V CA -1.170 61.263 62.300 0.221 0.000 0.894 105 V CB 2.036 33.867 31.823 0.014 0.000 1.004 105 V HN 0.783 nan 8.190 nan 0.000 0.424 106 R N 3.643 124.271 120.500 0.215 0.000 2.750 106 R HA 0.863 5.203 4.340 0.001 0.000 0.281 106 R C -1.706 174.504 176.300 -0.150 0.000 0.972 106 R CA -0.882 55.205 56.100 -0.022 0.000 0.912 106 R CB 2.337 32.579 30.300 -0.097 0.000 1.187 106 R HN 0.529 nan 8.270 nan 0.000 0.464 107 L N 3.315 124.306 121.223 -0.386 0.000 2.295 107 L HA 0.565 4.906 4.340 0.001 0.000 0.285 107 L C -0.640 175.973 176.870 -0.430 0.000 1.035 107 L CA -0.423 54.163 54.840 -0.423 0.000 0.806 107 L CB 1.742 43.433 42.059 -0.614 0.000 1.214 107 L HN 0.680 nan 8.230 nan 0.000 0.426 108 V N 2.016 121.735 119.914 -0.325 0.000 3.141 108 V HA 1.069 5.190 4.120 0.001 0.000 0.312 108 V C -0.698 175.138 176.094 -0.430 0.000 1.157 108 V CA -0.282 61.789 62.300 -0.382 0.000 1.041 108 V CB 1.386 32.928 31.823 -0.468 0.000 1.071 108 V HN 1.173 nan 8.190 nan 0.000 0.441 109 A N 1.266 123.787 122.820 -0.499 0.000 2.486 109 A HA 0.919 5.240 4.320 0.001 0.000 0.300 109 A C -1.480 175.781 177.584 -0.539 0.000 1.048 109 A CA -0.409 51.383 52.037 -0.408 0.000 0.696 109 A CB 1.405 20.359 19.000 -0.076 0.000 1.278 109 A HN 0.831 nan 8.150 nan 0.000 0.405 110 F N 0.996 120.920 119.950 -0.044 0.000 2.458 110 F HA 0.529 5.057 4.527 0.001 0.000 0.330 110 F C 0.291 176.071 175.800 -0.034 0.000 1.082 110 F CA -0.650 57.313 58.000 -0.062 0.000 0.995 110 F CB 1.791 40.794 39.000 0.005 0.000 1.170 110 F HN 0.538 nan 8.300 nan 0.000 0.478 111 D N 1.866 122.338 120.400 0.120 0.000 2.425 111 D HA 0.094 4.735 4.640 0.001 0.000 0.240 111 D C 0.333 176.729 176.300 0.160 0.000 1.080 111 D CA -0.307 53.766 54.000 0.121 0.000 0.836 111 D CB 0.885 41.643 40.800 -0.070 0.000 1.125 111 D HN 0.639 nan 8.370 nan 0.000 0.525 112 N N 3.241 122.059 118.700 0.196 0.000 2.467 112 N HA -0.125 4.615 4.740 0.001 0.000 0.184 112 N C 0.775 176.343 175.510 0.096 0.000 1.106 112 N CA 0.468 53.600 53.050 0.135 0.000 0.892 112 N CB 0.298 38.872 38.487 0.145 0.000 0.969 112 N HN 0.362 nan 8.380 nan 0.000 0.454 113 Q N 1.149 121.015 119.800 0.110 0.000 2.089 113 Q HA 0.115 4.456 4.340 0.001 0.000 0.195 113 Q C 1.344 177.381 176.000 0.061 0.000 0.963 113 Q CA 1.106 56.958 55.803 0.083 0.000 0.834 113 Q CB 0.001 28.798 28.738 0.100 0.000 0.906 113 Q HN 0.532 nan 8.270 nan 0.000 0.452 114 K N 0.744 121.181 120.400 0.062 0.000 2.379 114 K HA 0.034 4.354 4.320 0.001 0.000 0.194 114 K C 0.019 176.635 176.600 0.027 0.000 1.031 114 K CA -0.124 56.185 56.287 0.037 0.000 1.037 114 K CB 0.328 32.843 32.500 0.025 0.000 0.824 114 K HN 0.179 nan 8.250 nan 0.000 0.516 115 Q N 1.307 121.130 119.800 0.039 0.000 2.443 115 Q HA -0.196 4.144 4.340 0.001 0.000 0.362 115 Q C -1.545 174.470 176.000 0.024 0.000 1.423 115 Q CA 0.150 55.971 55.803 0.029 0.000 1.037 115 Q CB -0.822 27.923 28.738 0.011 0.000 1.208 115 Q HN 0.136 nan 8.270 nan 0.000 0.334 116 V N 1.778 121.721 119.914 0.050 0.000 3.174 116 V HA 0.257 4.377 4.120 0.001 0.000 0.280 116 V C -1.302 174.857 176.094 0.109 0.000 1.554 116 V CA -0.419 61.916 62.300 0.058 0.000 1.016 116 V CB 2.163 33.986 31.823 0.001 0.000 1.197 116 V HN 0.571 nan 8.190 nan 0.000 0.453 117 Q N 2.279 122.167 119.800 0.148 0.000 2.311 117 Q HA 0.277 4.618 4.340 0.001 0.000 0.272 117 Q C 0.470 176.369 176.000 -0.168 0.000 1.012 117 Q CA 0.299 56.120 55.803 0.031 0.000 0.891 117 Q CB 1.025 29.751 28.738 -0.021 0.000 1.201 117 Q HN 0.748 nan 8.270 nan 0.000 0.391 118 I N 1.076 121.439 120.570 -0.345 0.000 4.057 118 I HA 0.246 4.416 4.170 0.001 0.000 0.334 118 I C -0.298 175.586 176.117 -0.388 0.000 1.308 118 I CA -0.099 60.912 61.300 -0.482 0.000 1.125 118 I CB 0.130 37.527 38.000 -1.005 0.000 1.034 118 I HN 0.591 nan 8.210 nan 0.000 0.401 119 M N -0.517 118.910 119.600 -0.288 0.000 2.895 119 M HA 0.910 5.391 4.480 0.001 0.000 0.271 119 M C -0.578 175.650 176.300 -0.120 0.000 1.174 119 M CA -0.523 54.700 55.300 -0.128 0.000 0.816 119 M CB 1.235 33.860 32.600 0.042 0.000 1.647 119 M HN 0.152 nan 8.290 nan 0.000 0.506 120 G N 0.598 109.398 108.800 0.000 0.000 2.376 120 G HA2 0.599 4.560 3.960 0.001 0.000 0.302 120 G HA3 0.599 4.560 3.960 0.001 0.000 0.302 120 G C -2.032 172.945 174.900 0.129 0.000 1.586 120 G CA -0.410 44.654 45.100 -0.061 0.000 0.907 120 G HN 2.087 nan 8.290 nan 0.000 0.655 121 F N -0.643 119.303 119.950 -0.005 0.000 2.744 121 F HA 0.752 5.280 4.527 0.001 0.000 0.311 121 F C -1.258 174.572 175.800 0.049 0.000 1.144 121 F CA -1.558 56.480 58.000 0.062 0.000 0.938 121 F CB 1.057 40.202 39.000 0.241 0.000 1.292 121 F HN 0.629 nan 8.300 nan 0.000 0.444 122 L N 2.496 123.850 121.223 0.218 0.000 2.426 122 L HA 0.521 4.862 4.340 0.001 0.000 0.271 122 L C 0.604 177.535 176.870 0.101 0.000 1.169 122 L CA 0.277 55.153 54.840 0.059 0.000 0.836 122 L CB 1.568 43.583 42.059 -0.074 0.000 1.112 122 L HN 0.819 nan 8.230 nan 0.000 0.465 123 V N 0.580 120.488 119.914 -0.010 0.000 3.502 123 V HA 0.409 4.529 4.120 0.001 0.000 0.288 123 V C 0.097 176.151 176.094 -0.066 0.000 1.461 123 V CA -0.081 62.220 62.300 0.001 0.000 1.029 123 V CB -0.308 31.488 31.823 -0.045 0.000 0.843 123 V HN 0.835 nan 8.190 nan 0.000 0.438 124 Q N 1.554 121.289 119.800 -0.109 0.000 2.426 124 Q HA 0.547 4.887 4.340 0.001 0.000 0.278 124 Q C -1.616 174.218 176.000 -0.276 0.000 1.007 124 Q CA -0.722 54.976 55.803 -0.175 0.000 0.850 124 Q CB 2.809 31.457 28.738 -0.150 0.000 1.427 124 Q HN 0.661 nan 8.270 nan 0.000 0.391 125 R N 1.895 122.149 120.500 -0.411 0.000 2.771 125 R HA 0.657 4.998 4.340 0.001 0.000 0.274 125 R C -2.854 173.085 176.300 -0.602 0.000 0.987 125 R CA -1.861 53.780 56.100 -0.764 0.000 0.908 125 R CB 1.823 31.701 30.300 -0.703 0.000 1.213 125 R HN 0.376 nan 8.270 nan 0.000 0.468 126 P HA -0.058 nan 4.420 nan 0.000 0.266 126 P C -0.208 176.985 177.300 -0.178 0.000 1.186 126 P CA 0.049 62.937 63.100 -0.353 0.000 0.767 126 P CB 0.797 32.318 31.700 -0.299 0.000 0.820 127 K N 1.492 121.833 120.400 -0.098 0.000 2.044 127 K HA -0.152 4.169 4.320 0.001 0.000 0.210 127 K C 2.045 178.656 176.600 0.019 0.000 1.049 127 K CA 2.367 58.633 56.287 -0.035 0.000 0.927 127 K CB -0.564 31.920 32.500 -0.028 0.000 0.713 127 K HN 0.586 nan 8.250 nan 0.000 0.443 128 S N 0.502 116.215 115.700 0.022 0.000 2.562 128 S HA 0.181 4.651 4.470 0.001 0.000 0.221 128 S C 0.856 175.521 174.600 0.108 0.000 0.975 128 S CA -0.124 58.109 58.200 0.056 0.000 0.918 128 S CB -0.065 63.159 63.200 0.041 0.000 0.772 128 S HN 0.267 nan 8.310 nan 0.000 0.531 129 A N 1.525 124.424 122.820 0.133 0.000 2.573 129 A HA 0.318 4.639 4.320 0.001 0.000 0.250 129 A C 0.952 178.762 177.584 0.376 0.000 1.049 129 A CA 0.043 52.237 52.037 0.262 0.000 0.767 129 A CB -0.105 19.032 19.000 0.229 0.000 0.965 129 A HN 0.365 nan 8.150 nan 0.000 0.514 130 R N 0.750 121.404 120.500 0.256 0.000 2.590 130 R HA 0.136 4.476 4.340 0.001 0.000 0.410 130 R C -0.026 176.297 176.300 0.039 0.000 1.010 130 R CA 0.451 56.583 56.100 0.054 0.000 1.155 130 R CB 0.473 30.770 30.300 -0.004 0.000 1.455 130 R HN 0.830 nan 8.270 nan 0.000 0.567 131 D N -0.414 120.139 120.400 0.254 0.000 2.336 131 D HA -0.022 4.619 4.640 0.001 0.000 0.228 131 D C -0.044 176.425 176.300 0.282 0.000 1.120 131 D CA -0.285 53.840 54.000 0.208 0.000 0.839 131 D CB -0.135 40.805 40.800 0.234 0.000 0.932 131 D HN 0.215 nan 8.370 nan 0.000 0.509 132 W N -0.374 120.980 121.300 0.089 0.000 2.962 132 W HA 0.654 5.315 4.660 0.001 0.000 0.341 132 W C -0.888 175.634 176.519 0.005 0.000 1.155 132 W CA -0.980 56.408 57.345 0.071 0.000 1.165 132 W CB 0.528 30.069 29.460 0.135 0.000 1.435 132 W HN -0.358 nan 8.180 nan 0.000 0.546 133 Q N 2.371 122.165 119.800 -0.011 0.000 2.365 133 Q HA 0.422 4.763 4.340 0.001 0.000 0.269 133 Q C -2.212 173.756 176.000 -0.053 0.000 1.061 133 Q CA -2.012 53.651 55.803 -0.233 0.000 0.816 133 Q CB 2.552 31.161 28.738 -0.214 0.000 1.325 133 Q HN 0.192 nan 8.270 nan 0.000 0.446 134 P HA 0.053 nan 4.420 nan 0.000 0.272 134 P C 0.119 177.432 177.300 0.021 0.000 1.223 134 P CA 0.110 63.240 63.100 0.051 0.000 0.784 134 P CB 0.753 32.433 31.700 -0.034 0.000 0.923 135 A N 3.033 125.898 122.820 0.075 0.000 2.009 135 A HA -0.288 4.032 4.320 0.001 0.000 0.222 135 A C 2.177 179.762 177.584 0.003 0.000 1.175 135 A CA 2.292 54.357 52.037 0.047 0.000 0.651 135 A CB -1.696 17.351 19.000 0.078 0.000 0.815 135 A HN 0.744 nan 8.150 nan 0.000 0.459 136 N N -0.877 117.819 118.700 -0.007 0.000 2.244 136 N HA -0.092 4.649 4.740 0.001 0.000 0.183 136 N C 0.701 176.171 175.510 -0.066 0.000 1.016 136 N CA 0.970 54.005 53.050 -0.024 0.000 0.866 136 N CB -0.041 38.433 38.487 -0.022 0.000 0.980 136 N HN 0.467 nan 8.380 nan 0.000 0.430 137 K N 0.219 120.552 120.400 -0.111 0.000 2.514 137 K HA 0.186 4.506 4.320 0.001 0.000 0.207 137 K C 0.673 177.121 176.600 -0.253 0.000 1.035 137 K CA -0.181 56.011 56.287 -0.157 0.000 1.113 137 K CB 0.692 33.097 32.500 -0.158 0.000 0.846 137 K HN 0.117 nan 8.250 nan 0.000 0.491 138 R N 1.101 121.401 120.500 -0.332 0.000 2.148 138 R HA -0.026 4.314 4.340 0.001 0.000 0.223 138 R C 0.841 176.643 176.300 -0.831 0.000 1.088 138 R CA 0.837 56.523 56.100 -0.690 0.000 0.985 138 R CB 0.151 29.927 30.300 -0.873 0.000 0.880 138 R HN 0.128 nan 8.270 nan 0.000 0.451 139 S N -0.562 114.897 115.700 -0.402 0.000 2.548 139 S HA 0.610 5.080 4.470 0.001 0.000 0.286 139 S C -0.227 174.319 174.600 -0.090 0.000 1.098 139 S CA -0.981 57.115 58.200 -0.174 0.000 0.930 139 S CB 2.215 65.465 63.200 0.083 0.000 1.070 139 S HN -0.003 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.887 119.914 -0.046 0.000 2.409 140 V HA 0.000 4.120 4.120 0.001 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 140 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556