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_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 0.106 0.000 1.140 2 M CA 0.000 55.345 55.300 0.075 0.000 0.988 2 M CB 0.000 32.651 32.600 0.086 0.000 1.302 3 V N 1.700 121.670 119.914 0.093 0.000 2.347 3 V HA 0.317 4.437 4.120 0.000 0.000 0.280 3 V C -0.560 175.623 176.094 0.149 0.000 1.021 3 V CA -0.377 61.993 62.300 0.117 0.000 0.847 3 V CB 1.650 33.514 31.823 0.068 0.000 0.990 3 V HN 0.838 nan 8.190 nan 0.000 0.444 4 W N 4.341 125.653 121.300 0.020 0.000 2.381 4 W HA 0.106 4.766 4.660 0.000 0.000 0.321 4 W C 0.546 177.075 176.519 0.016 0.000 1.407 4 W CA 0.260 57.620 57.345 0.025 0.000 1.274 4 W CB 1.094 30.579 29.460 0.041 0.000 1.310 4 W HN 0.594 nan 8.180 nan 0.000 0.551 5 T N 7.986 122.353 114.554 -0.313 0.000 2.851 5 T HA 0.126 4.476 4.350 0.000 0.000 0.298 5 T C -1.037 173.604 174.700 -0.098 0.000 0.977 5 T CA -1.316 60.677 62.100 -0.179 0.000 1.126 5 T CB 1.288 70.028 68.868 -0.215 0.000 0.916 5 T HN 0.379 nan 8.240 nan 0.000 0.529 6 P HA 0.157 nan 4.420 nan 0.000 0.251 6 P C -0.229 177.066 177.300 -0.009 0.000 1.223 6 P CA 0.069 63.187 63.100 0.031 0.000 0.796 6 P CB 0.223 31.949 31.700 0.044 0.000 1.068 7 V N 1.131 121.019 119.914 -0.042 0.000 2.394 7 V HA 0.227 4.347 4.120 0.000 0.000 0.282 7 V C 0.366 176.424 176.094 -0.060 0.000 1.031 7 V CA -0.725 61.549 62.300 -0.044 0.000 0.881 7 V CB -0.120 31.676 31.823 -0.044 0.000 0.982 7 V HN 0.123 nan 8.190 nan 0.000 0.451 8 N N 3.600 122.275 118.700 -0.041 0.000 2.699 8 N HA -0.242 4.498 4.740 0.000 0.000 0.256 8 N C 0.295 175.788 175.510 -0.029 0.000 0.993 8 N CA 0.887 53.920 53.050 -0.029 0.000 0.759 8 N CB -0.814 37.647 38.487 -0.043 0.000 0.906 8 N HN 0.882 nan 8.380 nan 0.000 0.541 9 N N 0.013 118.700 118.700 -0.021 0.000 2.571 9 N HA 0.056 4.796 4.740 0.000 0.000 0.298 9 N C -0.824 174.714 175.510 0.046 0.000 1.671 9 N CA -0.365 52.672 53.050 -0.023 0.000 0.900 9 N CB 0.406 38.826 38.487 -0.111 0.000 1.365 9 N HN 0.169 nan 8.380 nan 0.000 0.493 10 K N 0.855 121.300 120.400 0.076 0.000 2.355 10 K HA 0.171 4.491 4.320 0.000 0.000 0.270 10 K C 0.166 176.887 176.600 0.201 0.000 1.003 10 K CA 0.230 56.553 56.287 0.060 0.000 0.957 10 K CB 0.896 33.337 32.500 -0.097 0.000 0.939 10 K HN 0.156 nan 8.250 nan 0.000 0.482 11 M N 1.338 121.046 119.600 0.180 0.000 2.852 11 M HA 0.363 4.843 4.480 0.000 0.000 0.301 11 M C -0.278 176.179 176.300 0.262 0.000 1.229 11 M CA -0.441 54.991 55.300 0.219 0.000 0.832 11 M CB 0.659 33.359 32.600 0.166 0.000 1.726 11 M HN 0.529 nan 8.290 nan 0.000 0.497 12 F N 0.506 120.555 119.950 0.165 0.000 2.605 12 F HA 0.203 4.731 4.527 0.000 0.000 0.391 12 F C 0.333 176.168 175.800 0.057 0.000 1.429 12 F CA 0.009 58.073 58.000 0.106 0.000 1.138 12 F CB 0.475 39.530 39.000 0.091 0.000 1.198 12 F HN 0.540 nan 8.300 nan 0.000 0.516 13 E N -0.998 119.284 120.200 0.135 0.000 3.295 13 E HA -0.250 4.100 4.350 0.000 0.000 0.276 13 E C 0.030 176.682 176.600 0.088 0.000 1.444 13 E CA 1.205 57.642 56.400 0.062 0.000 1.960 13 E CB -1.130 28.540 29.700 -0.050 0.000 1.995 13 E HN 0.159 nan 8.360 nan 0.000 0.507 14 T N 1.098 115.623 114.554 -0.047 0.000 2.871 14 T HA 0.218 4.568 4.350 0.000 0.000 0.296 14 T C 0.936 175.558 174.700 -0.130 0.000 0.998 14 T CA 1.279 63.234 62.100 -0.241 0.000 1.162 14 T CB -0.578 67.994 68.868 -0.494 0.000 0.947 14 T HN 0.444 nan 8.240 nan 0.000 0.536 15 F N 0.094 120.115 119.950 0.118 0.000 2.544 15 F HA -0.317 4.210 4.527 0.000 0.000 0.389 15 F C 2.050 177.937 175.800 0.146 0.000 0.588 15 F CA 0.444 58.495 58.000 0.085 0.000 1.461 15 F CB -2.077 36.904 39.000 -0.032 0.000 1.995 15 F HN 0.666 nan 8.300 nan 0.000 0.282 16 S N -0.699 115.223 115.700 0.371 0.000 2.515 16 S HA -0.102 4.368 4.470 0.000 0.000 0.231 16 S C 0.957 175.698 174.600 0.234 0.000 0.987 16 S CA 1.098 59.477 58.200 0.298 0.000 0.936 16 S CB -0.410 62.971 63.200 0.301 0.000 0.766 16 S HN 0.521 nan 8.310 nan 0.000 0.528 17 Y N 1.379 121.800 120.300 0.201 0.000 2.466 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.272 17 Y C 0.871 176.872 175.900 0.169 0.000 1.169 17 Y CA -0.568 57.654 58.100 0.203 0.000 1.285 17 Y CB -0.076 38.485 38.460 0.169 0.000 1.078 17 Y HN 0.229 nan 8.280 nan 0.000 0.523 18 L N 0.406 121.787 121.223 0.263 0.000 2.400 18 L HA 0.399 4.739 4.340 0.000 0.000 0.264 18 L C -1.985 174.944 176.870 0.100 0.000 1.061 18 L CA -2.282 52.649 54.840 0.152 0.000 0.799 18 L CB 0.462 42.574 42.059 0.088 0.000 1.240 18 L HN -0.144 nan 8.230 nan 0.000 0.461 19 P HA 0.107 nan 4.420 nan 0.000 0.267 19 P C -2.475 174.836 177.300 0.019 0.000 1.200 19 P CA -0.747 62.375 63.100 0.036 0.000 0.772 19 P CB -0.421 31.286 31.700 0.011 0.000 0.855 20 P HA 0.021 nan 4.420 nan 0.000 0.265 20 P C -0.328 176.958 177.300 -0.024 0.000 1.187 20 P CA 0.346 63.456 63.100 0.016 0.000 0.766 20 P CB 0.244 31.961 31.700 0.028 0.000 0.820 21 L N 2.369 123.564 121.223 -0.045 0.000 2.410 21 L HA 0.132 4.472 4.340 0.000 0.000 0.273 21 L C 1.441 178.279 176.870 -0.054 0.000 1.144 21 L CA -0.246 54.535 54.840 -0.097 0.000 0.863 21 L CB -0.081 41.881 42.059 -0.163 0.000 1.140 21 L HN 0.486 nan 8.230 nan 0.000 0.463 22 T N -1.887 112.630 114.554 -0.062 0.000 2.766 22 T HA 0.045 4.395 4.350 0.000 0.000 0.295 22 T C 0.853 175.535 174.700 -0.030 0.000 1.024 22 T CA -0.771 61.306 62.100 -0.038 0.000 1.018 22 T CB 1.094 69.938 68.868 -0.040 0.000 1.002 22 T HN 0.496 nan 8.240 nan 0.000 0.532 23 D N -0.110 120.281 120.400 -0.015 0.000 2.144 23 D HA -0.104 4.536 4.640 0.000 0.000 0.199 23 D C 1.841 178.138 176.300 -0.005 0.000 0.984 23 D CA 1.268 55.267 54.000 -0.002 0.000 0.834 23 D CB -0.194 40.605 40.800 -0.001 0.000 0.955 23 D HN 0.866 nan 8.370 nan 0.000 0.465 24 E N 0.425 120.614 120.200 -0.018 0.000 2.110 24 E HA -0.183 4.167 4.350 0.000 0.000 0.193 24 E C 1.909 178.486 176.600 -0.038 0.000 0.988 24 E CA 0.821 57.208 56.400 -0.022 0.000 0.804 24 E CB 0.166 29.851 29.700 -0.026 0.000 0.745 24 E HN 0.309 nan 8.360 nan 0.000 0.458 25 Q N 0.013 119.772 119.800 -0.067 0.000 2.083 25 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 25 Q C 2.299 178.226 176.000 -0.122 0.000 0.969 25 Q CA 1.119 56.848 55.803 -0.124 0.000 0.838 25 Q CB 0.039 28.670 28.738 -0.177 0.000 0.900 25 Q HN 0.370 nan 8.270 nan 0.000 0.436 26 I N 0.698 121.234 120.570 -0.058 0.000 2.179 26 I HA -0.296 3.874 4.170 0.000 0.000 0.242 26 I C 2.408 178.584 176.117 0.098 0.000 1.088 26 I CA 1.037 62.367 61.300 0.050 0.000 1.357 26 I CB -0.383 37.692 38.000 0.125 0.000 1.051 26 I HN 0.166 nan 8.210 nan 0.000 0.409 27 A N 0.687 123.540 122.820 0.056 0.000 1.940 27 A HA -0.195 4.125 4.320 0.000 0.000 0.219 27 A C 2.532 180.154 177.584 0.064 0.000 1.176 27 A CA 1.916 53.989 52.037 0.060 0.000 0.631 27 A CB -0.827 18.194 19.000 0.035 0.000 0.814 27 A HN 0.451 nan 8.150 nan 0.000 0.446 28 A N -1.125 121.713 122.820 0.029 0.000 1.902 28 A HA -0.175 4.145 4.320 0.000 0.000 0.217 28 A C 2.108 179.742 177.584 0.083 0.000 1.181 28 A CA 1.633 53.687 52.037 0.027 0.000 0.623 28 A CB -0.427 18.551 19.000 -0.036 0.000 0.818 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 Q N -0.249 119.604 119.800 0.088 0.000 2.119 29 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 29 Q C 2.320 178.522 176.000 0.337 0.000 0.972 29 Q CA 1.533 57.473 55.803 0.227 0.000 0.847 29 Q CB -0.805 28.074 28.738 0.235 0.000 0.903 29 Q HN 0.502 nan 8.270 nan 0.000 0.433 30 V N 1.822 121.892 119.914 0.259 0.000 2.358 30 V HA -0.224 3.896 4.120 0.000 0.000 0.246 30 V C 1.726 177.919 176.094 0.166 0.000 1.047 30 V CA 1.904 64.328 62.300 0.207 0.000 1.035 30 V CB -0.561 31.352 31.823 0.149 0.000 0.658 30 V HN 0.216 nan 8.190 nan 0.000 0.452 31 D N -0.936 119.550 120.400 0.143 0.000 2.149 31 D HA -0.213 4.427 4.640 0.000 0.000 0.198 31 D C 1.929 178.310 176.300 0.135 0.000 0.990 31 D CA 1.470 55.536 54.000 0.110 0.000 0.839 31 D CB -0.291 40.564 40.800 0.091 0.000 0.948 31 D HN 0.554 nan 8.370 nan 0.000 0.460 32 Y N 1.228 121.566 120.300 0.064 0.000 2.181 32 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 32 Y C 2.207 178.137 175.900 0.050 0.000 1.146 32 Y CA 1.040 59.179 58.100 0.065 0.000 1.164 32 Y CB -0.413 38.136 38.460 0.148 0.000 0.982 32 Y HN -0.074 nan 8.280 nan 0.000 0.515 33 I N -1.286 119.399 120.570 0.191 0.000 2.163 33 I HA -0.344 3.826 4.170 0.000 0.000 0.243 33 I C 2.230 178.313 176.117 -0.056 0.000 1.085 33 I CA 1.520 62.927 61.300 0.178 0.000 1.347 33 I CB -0.647 37.506 38.000 0.255 0.000 1.044 33 I HN 0.043 nan 8.210 nan 0.000 0.408 34 V N 0.860 120.759 119.914 -0.026 0.000 2.358 34 V HA -0.229 3.891 4.120 0.000 0.000 0.246 34 V C 2.654 178.655 176.094 -0.154 0.000 1.047 34 V CA 1.820 64.086 62.300 -0.056 0.000 1.035 34 V CB -0.911 30.911 31.823 -0.002 0.000 0.658 34 V HN 0.495 nan 8.190 nan 0.000 0.452 35 A N 0.051 122.761 122.820 -0.183 0.000 2.019 35 A HA -0.184 4.136 4.320 0.000 0.000 0.219 35 A C 1.927 179.279 177.584 -0.387 0.000 1.164 35 A CA 1.748 53.654 52.037 -0.219 0.000 0.644 35 A CB -0.465 18.444 19.000 -0.151 0.000 0.805 35 A HN 0.613 nan 8.150 nan 0.000 0.449 36 N N -1.166 117.129 118.700 -0.676 0.000 2.280 36 N HA 0.120 4.860 4.740 0.000 0.000 0.192 36 N C 1.041 176.017 175.510 -0.890 0.000 1.109 36 N CA 0.871 53.291 53.050 -1.051 0.000 0.855 36 N CB 0.479 37.649 38.487 -2.195 0.000 0.974 36 N HN 0.584 nan 8.380 nan 0.000 0.482 37 G N 0.722 109.224 108.800 -0.497 0.000 2.160 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 37 G C -0.197 174.667 174.900 -0.061 0.000 1.008 37 G CA -0.152 44.813 45.100 -0.225 0.000 0.724 37 G HN 0.197 nan 8.290 nan 0.000 0.514 38 W N -0.505 120.791 121.300 -0.007 0.000 2.183 38 W HA 0.669 5.329 4.660 0.000 0.000 0.348 38 W C 0.748 177.290 176.519 0.038 0.000 1.257 38 W CA -1.520 55.836 57.345 0.019 0.000 1.324 38 W CB 0.185 29.636 29.460 -0.016 0.000 1.144 38 W HN 0.056 nan 8.180 nan 0.000 0.622 39 I N 3.879 124.643 120.570 0.323 0.000 2.297 39 I HA 0.156 4.326 4.170 0.000 0.000 0.291 39 I C -2.005 174.171 176.117 0.098 0.000 1.033 39 I CA -1.902 59.514 61.300 0.194 0.000 1.253 39 I CB 0.589 38.728 38.000 0.231 0.000 1.396 39 I HN -0.181 nan 8.210 nan 0.000 0.476 40 P HA 0.195 nan 4.420 nan 0.000 0.275 40 P C -0.794 176.495 177.300 -0.019 0.000 1.228 40 P CA -0.427 62.670 63.100 -0.005 0.000 0.786 40 P CB 1.038 32.755 31.700 0.029 0.000 0.927 41 C N 3.132 122.405 119.300 -0.044 0.000 3.171 41 C HA 0.595 5.055 4.460 0.000 0.000 0.336 41 C C -1.552 173.463 174.990 0.041 0.000 1.198 41 C CA -0.509 58.535 59.018 0.044 0.000 1.319 41 C CB 0.243 28.081 27.740 0.162 0.000 1.682 41 C HN 0.454 nan 8.230 nan 0.000 0.497 42 L N 3.648 124.971 121.223 0.167 0.000 2.334 42 L HA 0.707 5.047 4.340 0.000 0.000 0.276 42 L C -0.202 176.853 176.870 0.308 0.000 1.014 42 L CA -0.126 54.822 54.840 0.180 0.000 0.815 42 L CB 1.698 43.853 42.059 0.161 0.000 1.268 42 L HN 0.668 nan 8.230 nan 0.000 0.428 43 E N 2.336 122.714 120.200 0.296 0.000 2.340 43 E HA 0.605 4.956 4.350 0.000 0.000 0.273 43 E C -1.602 175.333 176.600 0.560 0.000 0.891 43 E CA -0.647 55.986 56.400 0.388 0.000 0.757 43 E CB 2.891 32.765 29.700 0.290 0.000 1.231 43 E HN 0.378 nan 8.360 nan 0.000 0.439 44 F N -0.422 119.687 119.950 0.265 0.000 2.626 44 F HA 0.920 5.447 4.527 0.000 0.000 0.311 44 F C -1.335 174.257 175.800 -0.347 0.000 1.088 44 F CA -1.052 56.944 58.000 -0.007 0.000 0.949 44 F CB 1.520 40.416 39.000 -0.173 0.000 1.322 44 F HN 0.491 nan 8.300 nan 0.000 0.461 45 A N 1.422 123.860 122.820 -0.637 0.000 2.547 45 A HA 0.573 4.893 4.320 0.000 0.000 0.297 45 A C -1.037 176.326 177.584 -0.367 0.000 1.056 45 A CA -0.828 50.743 52.037 -0.777 0.000 0.688 45 A CB 1.288 19.359 19.000 -1.548 0.000 1.282 45 A HN 1.004 nan 8.150 nan 0.000 0.400 46 E N 1.508 121.589 120.200 -0.198 0.000 2.408 46 E HA 0.442 4.792 4.350 0.000 0.000 0.259 46 E C 1.142 177.741 176.600 -0.002 0.000 1.110 46 E CA -0.058 56.318 56.400 -0.040 0.000 0.929 46 E CB 0.854 30.557 29.700 0.004 0.000 0.971 46 E HN 0.902 nan 8.360 nan 0.000 0.438 47 A N 2.932 125.832 122.820 0.134 0.000 1.927 47 A HA -0.284 4.037 4.320 0.000 0.000 0.220 47 A C 1.613 179.278 177.584 0.135 0.000 1.185 47 A CA 2.140 54.333 52.037 0.260 0.000 0.639 47 A CB -0.738 18.423 19.000 0.267 0.000 0.820 47 A HN 0.772 nan 8.150 nan 0.000 0.451 48 D N -0.664 119.785 120.400 0.081 0.000 2.310 48 D HA -0.042 4.598 4.640 0.000 0.000 0.212 48 D C 1.139 177.457 176.300 0.029 0.000 0.965 48 D CA 0.841 54.881 54.000 0.066 0.000 0.879 48 D CB 0.019 40.851 40.800 0.053 0.000 0.921 48 D HN 0.353 nan 8.370 nan 0.000 0.510 49 K N -0.138 120.236 120.400 -0.044 0.000 2.414 49 K HA 0.330 4.650 4.320 0.000 0.000 0.204 49 K C 1.132 177.632 176.600 -0.167 0.000 1.026 49 K CA -0.106 56.127 56.287 -0.089 0.000 1.108 49 K CB 1.331 33.748 32.500 -0.138 0.000 0.855 49 K HN -0.039 nan 8.250 nan 0.000 0.517 50 A N 0.128 122.829 122.820 -0.198 0.000 1.911 50 A HA 0.074 4.394 4.320 0.000 0.000 0.212 50 A C 0.392 177.856 177.584 -0.200 0.000 1.189 50 A CA 0.759 52.586 52.037 -0.349 0.000 0.639 50 A CB -0.061 18.446 19.000 -0.822 0.000 0.839 50 A HN 0.173 nan 8.150 nan 0.000 0.449 51 Y N -1.401 118.881 120.300 -0.030 0.000 2.420 51 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 51 Y C 0.545 176.420 175.900 -0.043 0.000 1.094 51 Y CA -0.992 57.051 58.100 -0.095 0.000 1.126 51 Y CB 1.221 39.603 38.460 -0.130 0.000 1.217 51 Y HN -0.091 nan 8.280 nan 0.000 0.462 52 V N 3.477 123.439 119.914 0.079 0.000 2.752 52 V HA 0.023 4.143 4.120 0.000 0.000 0.306 52 V C 0.167 176.307 176.094 0.077 0.000 1.099 52 V CA 0.931 63.244 62.300 0.021 0.000 1.240 52 V CB 0.046 31.777 31.823 -0.154 0.000 0.887 52 V HN 0.931 nan 8.190 nan 0.000 0.499 53 S N 4.065 119.837 115.700 0.120 0.000 2.720 53 S HA 0.549 5.019 4.470 0.000 0.000 0.287 53 S C -0.122 174.584 174.600 0.177 0.000 1.168 53 S CA -0.862 57.415 58.200 0.129 0.000 0.832 53 S CB 1.914 65.174 63.200 0.100 0.000 1.166 53 S HN 0.557 nan 8.310 nan 0.000 0.493 54 N N 0.529 119.309 118.700 0.133 0.000 2.159 54 N HA 0.090 4.830 4.740 0.000 0.000 0.217 54 N C 1.299 176.830 175.510 0.035 0.000 1.223 54 N CA 0.315 53.435 53.050 0.118 0.000 0.896 54 N CB 0.246 38.783 38.487 0.083 0.000 1.064 54 N HN 0.814 nan 8.380 nan 0.000 0.518 55 E N 0.691 120.913 120.200 0.037 0.000 2.118 55 E HA -0.094 4.256 4.350 0.000 0.000 0.195 55 E C 0.890 177.427 176.600 -0.105 0.000 0.992 55 E CA 1.140 57.528 56.400 -0.019 0.000 0.804 55 E CB -0.338 29.367 29.700 0.009 0.000 0.741 55 E HN -0.039 nan 8.360 nan 0.000 0.458 56 S N 1.086 116.720 115.700 -0.109 0.000 2.474 56 S HA 0.097 4.567 4.470 0.000 0.000 0.235 56 S C 1.941 176.015 174.600 -0.876 0.000 0.997 56 S CA 0.684 58.700 58.200 -0.306 0.000 0.949 56 S CB -0.130 63.001 63.200 -0.115 0.000 0.766 56 S HN 0.536 nan 8.310 nan 0.000 0.517 57 A N 1.189 123.481 122.820 -0.880 0.000 2.172 57 A HA 0.080 4.400 4.320 0.000 0.000 0.216 57 A C 1.843 179.057 177.584 -0.617 0.000 1.154 57 A CA 0.505 51.844 52.037 -1.164 0.000 0.701 57 A CB -0.631 18.083 19.000 -0.476 0.000 0.789 57 A HN 0.544 nan 8.150 nan 0.000 0.465 58 I N -0.799 119.538 120.570 -0.388 0.000 2.567 58 I HA -0.228 3.942 4.170 0.000 0.000 0.257 58 I C 2.121 178.140 176.117 -0.164 0.000 1.184 58 I CA 1.076 62.254 61.300 -0.202 0.000 1.451 58 I CB -0.045 37.878 38.000 -0.129 0.000 1.089 58 I HN 0.322 nan 8.210 nan 0.000 0.441 59 R N -0.455 119.900 120.500 -0.242 0.000 2.297 59 R HA 0.141 4.481 4.340 0.000 0.000 0.197 59 R C 0.230 176.627 176.300 0.161 0.000 0.943 59 R CA -0.004 56.067 56.100 -0.048 0.000 1.038 59 R CB 0.041 30.331 30.300 -0.017 0.000 0.957 59 R HN 0.234 nan 8.270 nan 0.000 0.484 60 F N -0.235 119.654 119.950 -0.102 0.000 2.378 60 F HA 0.310 4.837 4.527 0.000 0.000 0.325 60 F C 1.681 177.437 175.800 -0.074 0.000 1.097 60 F CA -1.271 56.663 58.000 -0.110 0.000 1.079 60 F CB 0.925 39.834 39.000 -0.153 0.000 1.240 60 F HN 0.000 nan 8.300 nan 0.000 0.519 61 G N 0.096 108.968 108.800 0.119 0.000 2.580 61 G HA2 0.030 3.990 3.960 0.000 0.000 0.225 61 G HA3 0.030 3.990 3.960 0.000 0.000 0.225 61 G C -0.208 174.723 174.900 0.051 0.000 1.521 61 G CA -0.502 44.626 45.100 0.048 0.000 1.068 61 G HN 0.514 nan 8.290 nan 0.000 0.564 62 S N 0.538 116.244 115.700 0.009 0.000 3.697 62 S HA 0.268 4.738 4.470 0.000 0.000 0.207 62 S C 0.630 175.219 174.600 -0.020 0.000 1.459 62 S CA -0.134 58.071 58.200 0.009 0.000 1.122 62 S CB -0.050 63.150 63.200 0.000 0.000 1.311 62 S HN 0.882 nan 8.310 nan 0.000 0.487 63 V N -1.231 118.658 119.914 -0.041 0.000 3.017 63 V HA 0.284 4.404 4.120 0.000 0.000 0.354 63 V C 1.179 177.204 176.094 -0.115 0.000 1.389 63 V CA -0.058 62.163 62.300 -0.132 0.000 1.163 63 V CB -0.244 31.417 31.823 -0.270 0.000 1.178 63 V HN 0.518 nan 8.190 nan 0.000 0.547 64 S N -1.150 114.582 115.700 0.053 0.000 2.562 64 S HA 0.043 4.513 4.470 0.000 0.000 0.221 64 S C 0.904 175.518 174.600 0.024 0.000 0.975 64 S CA 0.316 58.605 58.200 0.148 0.000 0.918 64 S CB -0.930 62.381 63.200 0.185 0.000 0.772 64 S HN 0.624 nan 8.310 nan 0.000 0.531 65 C N 2.584 121.876 119.300 -0.013 0.000 2.419 65 C HA 0.142 4.602 4.460 0.000 0.000 0.398 65 C C 1.489 176.440 174.990 -0.064 0.000 1.498 65 C CA 0.010 59.007 59.018 -0.035 0.000 1.494 65 C CB -2.069 25.660 27.740 -0.017 0.000 2.485 65 C HN 0.815 nan 8.230 nan 0.000 0.608 66 L N 2.008 123.148 121.223 -0.138 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C 0.009 176.741 176.870 -0.230 0.000 1.185 66 L CA 0.450 55.206 54.840 -0.141 0.000 0.963 66 L CB -1.653 40.413 42.059 0.012 0.000 1.976 66 L HN 0.834 nan 8.230 nan 0.000 0.939 67 Y N 0.214 120.241 120.300 -0.454 0.000 2.328 67 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 67 Y C -0.191 175.337 175.900 -0.621 0.000 1.008 67 Y CA -0.495 57.428 58.100 -0.296 0.000 1.129 67 Y CB 0.739 39.214 38.460 0.025 0.000 1.185 67 Y HN 0.009 nan 8.280 nan 0.000 0.476 68 Y N 3.487 123.497 120.300 -0.483 0.000 2.504 68 Y HA 0.295 4.846 4.550 0.000 0.000 0.344 68 Y C -0.360 175.246 175.900 -0.491 0.000 1.023 68 Y CA -1.464 56.462 58.100 -0.289 0.000 1.020 68 Y CB 1.293 39.667 38.460 -0.142 0.000 1.282 68 Y HN 0.548 nan 8.280 nan 0.000 0.454 69 D N 1.878 122.267 120.400 -0.019 0.000 2.358 69 D HA 0.097 4.737 4.640 0.000 0.000 0.244 69 D C -0.002 176.332 176.300 0.056 0.000 1.163 69 D CA 0.268 54.284 54.000 0.027 0.000 0.945 69 D CB 0.601 41.485 40.800 0.140 0.000 1.152 69 D HN 0.692 nan 8.370 nan 0.000 0.451 70 N N 0.143 118.895 118.700 0.086 0.000 2.828 70 N HA -0.205 4.535 4.740 0.000 0.000 0.248 70 N C 0.931 176.525 175.510 0.140 0.000 1.044 70 N CA 0.630 53.764 53.050 0.141 0.000 0.851 70 N CB -0.875 37.691 38.487 0.132 0.000 1.136 70 N HN 0.479 nan 8.380 nan 0.000 0.572 71 R N -0.622 119.872 120.500 -0.010 0.000 2.073 71 R HA 0.012 4.352 4.340 0.000 0.000 0.229 71 R C 0.153 176.369 176.300 -0.141 0.000 1.120 71 R CA 0.878 56.882 56.100 -0.160 0.000 0.967 71 R CB -0.089 30.034 30.300 -0.296 0.000 0.862 71 R HN 0.195 nan 8.270 nan 0.000 0.436 72 Y N -0.151 120.180 120.300 0.051 0.000 2.442 72 Y HA -0.081 4.469 4.550 0.000 0.000 0.330 72 Y C 0.396 176.465 175.900 0.281 0.000 1.129 72 Y CA -0.212 57.941 58.100 0.089 0.000 1.365 72 Y CB 0.232 38.725 38.460 0.054 0.000 1.233 72 Y HN -0.002 nan 8.280 nan 0.000 0.529 73 W N 0.450 121.798 121.300 0.080 0.000 2.941 73 W HA 0.484 5.144 4.660 0.000 0.000 0.352 73 W C -0.394 176.033 176.519 -0.153 0.000 1.368 73 W CA -1.350 55.956 57.345 -0.066 0.000 1.232 73 W CB 0.335 29.746 29.460 -0.082 0.000 1.586 73 W HN 0.145 nan 8.180 nan 0.000 0.649 74 T N 2.274 116.704 114.554 -0.207 0.000 2.799 74 T HA 0.323 4.673 4.350 0.000 0.000 0.286 74 T C 0.008 174.516 174.700 -0.319 0.000 0.973 74 T CA -0.577 61.255 62.100 -0.446 0.000 1.035 74 T CB 0.610 68.892 68.868 -0.977 0.000 0.932 74 T HN 0.215 nan 8.240 nan 0.000 0.469 75 M N 4.307 123.882 119.600 -0.041 0.000 2.217 75 M HA 0.163 4.643 4.480 0.000 0.000 0.352 75 M C -0.371 176.149 176.300 0.367 0.000 1.376 75 M CA -0.434 54.963 55.300 0.160 0.000 1.107 75 M CB 0.441 33.109 32.600 0.114 0.000 1.723 75 M HN 0.699 nan 8.290 nan 0.000 0.461 76 W N 8.989 130.493 121.300 0.340 0.000 2.437 76 W HA 0.175 4.835 4.660 0.000 0.000 0.312 76 W C -0.137 176.496 176.519 0.190 0.000 1.242 76 W CA -0.121 57.432 57.345 0.347 0.000 1.340 76 W CB 0.376 29.997 29.460 0.270 0.000 1.327 76 W HN 0.897 nan 8.180 nan 0.000 0.476 77 K N 1.826 122.003 120.400 -0.372 0.000 1.791 77 K HA -0.302 4.018 4.320 0.000 0.000 0.140 77 K C -0.362 176.195 176.600 -0.072 0.000 1.312 77 K CA 1.344 57.440 56.287 -0.319 0.000 0.382 77 K CB -1.385 30.851 32.500 -0.441 0.000 0.635 77 K HN 0.522 nan 8.250 nan 0.000 0.838 78 L N 1.243 122.446 121.223 -0.033 0.000 2.309 78 L HA 0.493 4.833 4.340 0.000 0.000 0.261 78 L C -2.385 174.453 176.870 -0.053 0.000 1.021 78 L CA -2.323 52.523 54.840 0.009 0.000 0.823 78 L CB 1.779 43.876 42.059 0.064 0.000 1.366 78 L HN 0.344 nan 8.230 nan 0.000 0.423 79 P HA 0.092 nan 4.420 nan 0.000 0.267 79 P C -0.721 176.219 177.300 -0.600 0.000 1.200 79 P CA 0.206 63.077 63.100 -0.381 0.000 0.772 79 P CB 0.335 31.659 31.700 -0.628 0.000 0.855 80 M N 2.752 122.163 119.600 -0.314 0.000 3.213 80 M HA 0.218 4.698 4.480 0.000 0.000 0.275 80 M C -0.497 175.735 176.300 -0.113 0.000 1.424 80 M CA -0.164 55.050 55.300 -0.144 0.000 1.561 80 M CB -0.803 31.791 32.600 -0.011 0.000 1.109 80 M HN 0.170 nan 8.290 nan 0.000 0.552 81 F N 0.924 120.931 119.950 0.094 0.000 2.529 81 F HA 0.319 4.846 4.527 0.000 0.000 0.365 81 F C 1.615 177.454 175.800 0.065 0.000 1.102 81 F CA 0.880 58.928 58.000 0.081 0.000 1.271 81 F CB 0.156 39.192 39.000 0.061 0.000 1.120 81 F HN 0.805 nan 8.300 nan 0.000 0.579 82 G N 0.955 109.902 108.800 0.245 0.000 2.189 82 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 82 G HA3 -0.351 3.609 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 -0.088 45.100 45.100 0.146 0.000 0.644 82 G HN 0.963 nan 8.290 nan 0.000 0.537 83 C N 1.040 120.399 119.300 0.098 0.000 2.651 83 C HA 0.674 5.134 4.460 0.000 0.000 0.410 83 C C 1.562 176.584 174.990 0.054 0.000 1.372 83 C CA 0.284 59.343 59.018 0.069 0.000 1.707 83 C CB -0.426 27.351 27.740 0.062 0.000 2.501 83 C HN 0.502 nan 8.230 nan 0.000 0.598 84 R N 2.247 122.772 120.500 0.042 0.000 2.590 84 R HA 0.225 4.565 4.340 0.000 0.000 0.410 84 R C -0.913 175.402 176.300 0.024 0.000 1.010 84 R CA -0.195 55.920 56.100 0.026 0.000 1.155 84 R CB 0.201 30.511 30.300 0.017 0.000 1.455 84 R HN 0.718 nan 8.270 nan 0.000 0.567 85 D N 0.556 120.976 120.400 0.033 0.000 2.453 85 D HA 0.230 4.871 4.640 0.000 0.000 0.238 85 D C -1.891 174.432 176.300 0.039 0.000 1.088 85 D CA -2.544 51.475 54.000 0.032 0.000 0.854 85 D CB 1.937 42.757 40.800 0.033 0.000 1.076 85 D HN -0.215 nan 8.370 nan 0.000 0.533 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.663 178.991 177.300 0.046 0.000 1.150 86 P CA 0.963 64.092 63.100 0.048 0.000 0.837 86 P CB 0.140 31.869 31.700 0.047 0.000 0.786 87 M N -0.991 118.632 119.600 0.038 0.000 2.159 87 M HA -0.175 4.306 4.480 0.000 0.000 0.263 87 M C 2.178 178.501 176.300 0.039 0.000 1.063 87 M CA 1.623 56.944 55.300 0.035 0.000 1.110 87 M CB -1.662 30.956 32.600 0.029 0.000 1.374 87 M HN 0.100 nan 8.290 nan 0.000 0.411 88 Q N -0.292 119.534 119.800 0.044 0.000 2.084 88 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 88 Q C 2.062 178.098 176.000 0.060 0.000 0.978 88 Q CA 1.434 57.268 55.803 0.052 0.000 0.844 88 Q CB 0.170 28.940 28.738 0.053 0.000 0.898 88 Q HN 0.343 nan 8.270 nan 0.000 0.426 89 V N 0.891 120.839 119.914 0.057 0.000 2.270 89 V HA -0.285 3.835 4.120 0.000 0.000 0.245 89 V C 2.261 178.383 176.094 0.045 0.000 1.043 89 V CA 1.542 63.877 62.300 0.058 0.000 1.014 89 V CB -0.576 31.282 31.823 0.059 0.000 0.645 89 V HN 0.385 nan 8.190 nan 0.000 0.447 90 L N -0.523 120.726 121.223 0.043 0.000 2.079 90 L HA -0.207 4.133 4.340 0.000 0.000 0.210 90 L C 2.776 179.655 176.870 0.016 0.000 1.081 90 L CA 1.677 56.535 54.840 0.030 0.000 0.752 90 L CB -0.636 41.443 42.059 0.033 0.000 0.896 90 L HN 0.247 nan 8.230 nan 0.000 0.433 91 R N -0.464 120.053 120.500 0.028 0.000 2.115 91 R HA -0.109 4.231 4.340 0.000 0.000 0.230 91 R C 2.183 178.503 176.300 0.033 0.000 1.111 91 R CA 0.761 56.878 56.100 0.028 0.000 0.976 91 R CB -0.080 30.245 30.300 0.041 0.000 0.870 91 R HN 0.334 nan 8.270 nan 0.000 0.445 92 E N 0.757 120.990 120.200 0.055 0.000 2.107 92 E HA -0.106 4.244 4.350 0.000 0.000 0.191 92 E C 2.024 178.566 176.600 -0.098 0.000 0.982 92 E CA 0.817 57.266 56.400 0.081 0.000 0.809 92 E CB -0.058 29.751 29.700 0.182 0.000 0.756 92 E HN 0.360 nan 8.360 nan 0.000 0.459 93 I N 0.558 121.075 120.570 -0.088 0.000 2.163 93 I HA -0.267 3.903 4.170 0.000 0.000 0.243 93 I C 2.405 178.414 176.117 -0.180 0.000 1.085 93 I CA 0.827 62.040 61.300 -0.146 0.000 1.347 93 I CB -0.435 37.525 38.000 -0.067 0.000 1.044 93 I HN -0.066 nan 8.210 nan 0.000 0.408 94 V N 1.200 121.048 119.914 -0.111 0.000 2.255 94 V HA -0.350 3.771 4.120 0.000 0.000 0.247 94 V C 2.763 178.766 176.094 -0.153 0.000 1.051 94 V CA 2.203 64.441 62.300 -0.105 0.000 1.018 94 V CB -1.168 30.624 31.823 -0.051 0.000 0.641 94 V HN 0.528 nan 8.190 nan 0.000 0.445 95 A N -1.074 121.666 122.820 -0.133 0.000 1.908 95 A HA -0.303 4.017 4.320 0.000 0.000 0.218 95 A C 2.439 179.753 177.584 -0.450 0.000 1.181 95 A CA 2.230 54.198 52.037 -0.115 0.000 0.627 95 A CB -1.216 17.858 19.000 0.123 0.000 0.818 95 A HN 0.638 nan 8.150 nan 0.000 0.445 96 C N -0.143 118.593 119.300 -0.940 0.000 2.453 96 C HA -0.104 4.356 4.460 0.000 0.000 0.277 96 C C 3.240 177.781 174.990 -0.748 0.000 1.262 96 C CA 2.349 60.371 59.018 -1.661 0.000 1.718 96 C CB -1.459 25.271 27.740 -1.683 0.000 2.031 96 C HN 0.751 nan 8.230 nan 0.000 0.480 97 T N -1.066 113.217 114.554 -0.451 0.000 2.833 97 T HA -0.219 4.131 4.350 0.000 0.000 0.269 97 T C 1.943 176.518 174.700 -0.208 0.000 1.054 97 T CA 1.850 63.796 62.100 -0.255 0.000 1.135 97 T CB -0.580 68.178 68.868 -0.182 0.000 0.869 97 T HN 0.725 nan 8.240 nan 0.000 0.466 98 K N 1.336 121.605 120.400 -0.219 0.000 2.057 98 K HA 0.092 4.412 4.320 0.000 0.000 0.206 98 K C 2.571 179.049 176.600 -0.203 0.000 1.050 98 K CA 1.128 57.315 56.287 -0.167 0.000 0.935 98 K CB -0.515 31.910 32.500 -0.124 0.000 0.715 98 K HN 0.438 nan 8.250 nan 0.000 0.439 99 A N 0.117 122.771 122.820 -0.277 0.000 2.014 99 A HA 0.012 4.332 4.320 0.000 0.000 0.218 99 A C 0.491 177.637 177.584 -0.731 0.000 1.163 99 A CA 0.730 52.515 52.037 -0.420 0.000 0.652 99 A CB -0.006 18.822 19.000 -0.286 0.000 0.808 99 A HN 0.270 nan 8.150 nan 0.000 0.449 100 F N -0.448 119.352 119.950 -0.250 0.000 2.622 100 F HA 0.307 4.834 4.527 0.000 0.000 0.338 100 F C -1.774 173.916 175.800 -0.184 0.000 1.334 100 F CA -1.710 56.160 58.000 -0.217 0.000 1.179 100 F CB 1.617 40.413 39.000 -0.340 0.000 1.471 100 F HN 0.066 nan 8.300 nan 0.000 0.576 101 P HA -0.084 nan 4.420 nan 0.000 0.226 101 P C 0.297 177.562 177.300 -0.058 0.000 1.153 101 P CA 1.261 64.322 63.100 -0.066 0.000 0.777 101 P CB 0.449 32.105 31.700 -0.074 0.000 0.794 102 D N -0.660 119.728 120.400 -0.020 0.000 2.395 102 D HA 0.236 4.876 4.640 0.000 0.000 0.213 102 D C 0.763 177.029 176.300 -0.058 0.000 1.110 102 D CA -0.011 53.965 54.000 -0.040 0.000 0.835 102 D CB 0.620 41.418 40.800 -0.003 0.000 0.965 102 D HN 0.123 nan 8.370 nan 0.000 0.505 103 A N 0.184 122.985 122.820 -0.031 0.000 2.282 103 A HA 0.485 4.805 4.320 0.000 0.000 0.319 103 A C -0.725 176.759 177.584 -0.166 0.000 1.121 103 A CA -0.487 51.527 52.037 -0.039 0.000 0.836 103 A CB 0.619 19.661 19.000 0.070 0.000 1.146 103 A HN -0.017 nan 8.150 nan 0.000 0.494 104 Y N 0.255 120.435 120.300 -0.199 0.000 2.359 104 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 104 Y C 0.299 176.141 175.900 -0.095 0.000 1.143 104 Y CA 0.541 58.507 58.100 -0.224 0.000 1.318 104 Y CB 1.057 39.302 38.460 -0.357 0.000 1.234 104 Y HN 0.315 nan 8.280 nan 0.000 0.522 105 V N 4.800 124.817 119.914 0.171 0.000 2.638 105 V HA 0.568 4.688 4.120 0.000 0.000 0.306 105 V C -0.665 175.562 176.094 0.222 0.000 1.052 105 V CA -1.159 61.274 62.300 0.222 0.000 0.885 105 V CB 1.922 33.765 31.823 0.033 0.000 0.999 105 V HN 0.784 nan 8.190 nan 0.000 0.424 106 R N 3.740 124.392 120.500 0.252 0.000 2.750 106 R HA 0.851 5.191 4.340 0.000 0.000 0.281 106 R C -1.642 174.584 176.300 -0.124 0.000 0.972 106 R CA -0.888 55.212 56.100 0.000 0.000 0.912 106 R CB 2.236 32.468 30.300 -0.114 0.000 1.187 106 R HN 0.523 nan 8.270 nan 0.000 0.464 107 L N 3.284 124.292 121.223 -0.357 0.000 2.289 107 L HA 0.502 4.842 4.340 0.000 0.000 0.285 107 L C -0.540 176.041 176.870 -0.483 0.000 1.049 107 L CA -0.418 54.170 54.840 -0.421 0.000 0.804 107 L CB 1.697 43.407 42.059 -0.583 0.000 1.195 107 L HN 0.673 nan 8.230 nan 0.000 0.428 108 V N 2.213 121.913 119.914 -0.355 0.000 3.126 108 V HA 1.071 5.191 4.120 0.000 0.000 0.314 108 V C -0.673 175.153 176.094 -0.446 0.000 1.138 108 V CA -0.236 61.805 62.300 -0.432 0.000 1.034 108 V CB 1.514 33.033 31.823 -0.506 0.000 1.075 108 V HN 1.159 nan 8.190 nan 0.000 0.442 109 A N 1.268 123.757 122.820 -0.551 0.000 2.488 109 A HA 0.890 5.210 4.320 0.000 0.000 0.298 109 A C -1.467 175.758 177.584 -0.597 0.000 1.044 109 A CA -0.412 51.370 52.037 -0.425 0.000 0.693 109 A CB 1.340 20.292 19.000 -0.081 0.000 1.272 109 A HN 0.847 nan 8.150 nan 0.000 0.402 110 F N 1.113 121.036 119.950 -0.046 0.000 2.450 110 F HA 0.513 5.040 4.527 0.000 0.000 0.332 110 F C 0.295 176.072 175.800 -0.039 0.000 1.093 110 F CA -0.549 57.411 58.000 -0.065 0.000 1.003 110 F CB 1.741 40.745 39.000 0.007 0.000 1.151 110 F HN 0.544 nan 8.300 nan 0.000 0.474 111 D N 1.948 122.396 120.400 0.080 0.000 2.303 111 D HA 0.091 4.731 4.640 0.000 0.000 0.236 111 D C 0.456 176.853 176.300 0.162 0.000 1.068 111 D CA -0.331 53.737 54.000 0.114 0.000 0.830 111 D CB 0.807 41.570 40.800 -0.062 0.000 1.109 111 D HN 0.605 nan 8.370 nan 0.000 0.496 112 N N 3.312 122.130 118.700 0.195 0.000 2.412 112 N HA -0.113 4.628 4.740 0.000 0.000 0.184 112 N C 0.741 176.308 175.510 0.096 0.000 1.101 112 N CA 0.470 53.602 53.050 0.137 0.000 0.881 112 N CB 0.260 38.835 38.487 0.148 0.000 0.969 112 N HN 0.364 nan 8.380 nan 0.000 0.459 113 Q N 1.101 120.966 119.800 0.108 0.000 2.089 113 Q HA 0.113 4.453 4.340 0.000 0.000 0.195 113 Q C 1.427 177.464 176.000 0.061 0.000 0.963 113 Q CA 1.014 56.866 55.803 0.081 0.000 0.834 113 Q CB -0.039 28.755 28.738 0.093 0.000 0.906 113 Q HN 0.482 nan 8.270 nan 0.000 0.452 114 K N 0.744 121.182 120.400 0.063 0.000 2.305 114 K HA -0.026 4.294 4.320 0.000 0.000 0.199 114 K C 0.236 176.854 176.600 0.031 0.000 1.047 114 K CA -0.010 56.300 56.287 0.038 0.000 0.976 114 K CB 0.179 32.694 32.500 0.024 0.000 0.765 114 K HN 0.167 nan 8.250 nan 0.000 0.474 115 Q N 0.893 120.719 119.800 0.043 0.000 2.453 115 Q HA -0.190 4.150 4.340 0.000 0.000 0.350 115 Q C -1.676 174.347 176.000 0.038 0.000 1.447 115 Q CA 0.100 55.925 55.803 0.037 0.000 0.968 115 Q CB -0.917 27.831 28.738 0.017 0.000 1.175 115 Q HN 0.116 nan 8.270 nan 0.000 0.354 116 V N 1.293 121.246 119.914 0.065 0.000 3.147 116 V HA 0.293 4.413 4.120 0.000 0.000 0.299 116 V C -1.052 175.114 176.094 0.120 0.000 1.302 116 V CA -0.503 61.839 62.300 0.069 0.000 1.015 116 V CB 2.174 33.997 31.823 0.001 0.000 1.086 116 V HN 0.506 nan 8.190 nan 0.000 0.437 117 Q N 2.597 122.485 119.800 0.147 0.000 2.311 117 Q HA 0.230 4.570 4.340 0.000 0.000 0.272 117 Q C 0.105 175.977 176.000 -0.213 0.000 1.012 117 Q CA 0.482 56.260 55.803 -0.041 0.000 0.891 117 Q CB 1.060 29.739 28.738 -0.097 0.000 1.201 117 Q HN 0.747 nan 8.270 nan 0.000 0.391 118 I N 4.203 124.543 120.570 -0.382 0.000 4.035 118 I HA 0.177 4.347 4.170 0.000 0.000 0.321 118 I C -0.171 175.690 176.117 -0.426 0.000 1.289 118 I CA 0.199 61.186 61.300 -0.521 0.000 1.236 118 I CB 0.670 38.037 38.000 -1.055 0.000 1.076 118 I HN 0.791 nan 8.210 nan 0.000 0.418 119 M N -1.081 118.318 119.600 -0.335 0.000 2.644 119 M HA 0.748 5.228 4.480 0.000 0.000 0.273 119 M C -1.101 175.081 176.300 -0.195 0.000 1.253 119 M CA -0.391 54.809 55.300 -0.166 0.000 0.852 119 M CB 1.998 34.614 32.600 0.027 0.000 1.708 119 M HN -0.158 nan 8.290 nan 0.000 0.471 120 G N 1.907 110.643 108.800 -0.107 0.000 2.498 120 G HA2 0.594 4.554 3.960 0.000 0.000 0.301 120 G HA3 0.594 4.554 3.960 0.000 0.000 0.301 120 G C -1.984 172.900 174.900 -0.026 0.000 1.577 120 G CA -0.557 44.421 45.100 -0.203 0.000 0.868 120 G HN 1.547 nan 8.290 nan 0.000 0.599 121 F N -0.049 119.872 119.950 -0.048 0.000 2.703 121 F HA 0.755 5.282 4.527 0.000 0.000 0.308 121 F C -1.275 174.542 175.800 0.028 0.000 1.126 121 F CA -1.611 56.403 58.000 0.023 0.000 0.959 121 F CB 1.294 40.403 39.000 0.182 0.000 1.297 121 F HN 0.545 nan 8.300 nan 0.000 0.441 122 L N 2.717 124.071 121.223 0.217 0.000 2.410 122 L HA 0.445 4.785 4.340 0.000 0.000 0.273 122 L C 0.718 177.677 176.870 0.148 0.000 1.152 122 L CA 0.195 55.072 54.840 0.060 0.000 0.855 122 L CB 1.545 43.527 42.059 -0.129 0.000 1.129 122 L HN 0.794 nan 8.230 nan 0.000 0.463 123 V N 0.996 120.940 119.914 0.050 0.000 3.635 123 V HA 0.325 4.445 4.120 0.000 0.000 0.266 123 V C 0.243 176.327 176.094 -0.017 0.000 1.316 123 V CA 0.151 62.489 62.300 0.063 0.000 1.060 123 V CB -0.303 31.541 31.823 0.036 0.000 0.820 123 V HN 0.844 nan 8.190 nan 0.000 0.447 124 Q N 1.633 121.395 119.800 -0.063 0.000 2.309 124 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 124 Q C -1.032 174.827 176.000 -0.234 0.000 1.040 124 Q CA -0.788 54.936 55.803 -0.131 0.000 0.834 124 Q CB 2.618 31.283 28.738 -0.122 0.000 1.345 124 Q HN 0.690 nan 8.270 nan 0.000 0.414 125 R N 2.822 123.116 120.500 -0.342 0.000 2.740 125 R HA 0.688 5.028 4.340 0.000 0.000 0.282 125 R C -2.638 173.353 176.300 -0.515 0.000 0.969 125 R CA -1.757 53.961 56.100 -0.638 0.000 0.918 125 R CB 1.555 31.506 30.300 -0.581 0.000 1.175 125 R HN 0.353 nan 8.270 nan 0.000 0.464 126 P HA 0.004 nan 4.420 nan 0.000 0.267 126 P C -0.498 176.701 177.300 -0.169 0.000 1.200 126 P CA -0.122 62.785 63.100 -0.323 0.000 0.772 126 P CB 0.789 32.310 31.700 -0.298 0.000 0.855 127 K N 0.600 120.949 120.400 -0.086 0.000 2.362 127 K HA -0.057 4.263 4.320 0.000 0.000 0.200 127 K C 1.589 178.206 176.600 0.027 0.000 1.046 127 K CA 1.611 57.890 56.287 -0.013 0.000 0.952 127 K CB -0.392 32.099 32.500 -0.014 0.000 0.753 127 K HN 0.626 nan 8.250 nan 0.000 0.466 128 T N -1.622 112.939 114.554 0.012 0.000 3.113 128 T HA 0.171 4.521 4.350 0.000 0.000 0.256 128 T C 0.761 175.514 174.700 0.089 0.000 1.131 128 T CA -0.148 61.976 62.100 0.041 0.000 1.074 128 T CB 0.028 68.913 68.868 0.029 0.000 0.944 128 T HN 0.057 nan 8.240 nan 0.000 0.516 129 A N 1.539 124.433 122.820 0.123 0.000 2.492 129 A HA 0.468 4.788 4.320 0.000 0.000 0.254 129 A C 1.040 178.803 177.584 0.298 0.000 1.091 129 A CA -0.480 51.704 52.037 0.245 0.000 0.768 129 A CB 0.037 19.201 19.000 0.274 0.000 1.028 129 A HN 0.524 nan 8.150 nan 0.000 0.498 130 R N 0.925 121.558 120.500 0.222 0.000 2.535 130 R HA 0.070 4.410 4.340 0.000 0.000 0.323 130 R C -0.361 175.991 176.300 0.087 0.000 0.979 130 R CA 0.380 56.537 56.100 0.096 0.000 1.120 130 R CB 0.529 30.856 30.300 0.045 0.000 1.306 130 R HN 0.849 nan 8.270 nan 0.000 0.540 131 D N 0.362 120.907 120.400 0.242 0.000 2.388 131 D HA -0.006 4.634 4.640 0.000 0.000 0.221 131 D C 0.144 176.605 176.300 0.267 0.000 1.133 131 D CA -0.270 53.849 54.000 0.198 0.000 0.831 131 D CB -0.235 40.687 40.800 0.204 0.000 0.962 131 D HN 0.177 nan 8.370 nan 0.000 0.502 132 F N -1.223 118.773 119.950 0.076 0.000 2.603 132 F HA 0.702 5.229 4.527 0.000 0.000 0.317 132 F C -0.825 174.975 175.800 0.000 0.000 1.066 132 F CA -1.200 56.836 58.000 0.059 0.000 0.941 132 F CB 1.383 40.462 39.000 0.132 0.000 1.291 132 F HN -0.368 nan 8.300 nan 0.000 0.472 133 Q N 2.467 122.206 119.800 -0.102 0.000 2.306 133 Q HA 0.467 4.807 4.340 0.000 0.000 0.265 133 Q C -2.593 173.340 176.000 -0.112 0.000 1.022 133 Q CA -2.103 53.563 55.803 -0.227 0.000 0.853 133 Q CB 1.845 30.460 28.738 -0.205 0.000 1.327 133 Q HN 0.479 nan 8.270 nan 0.000 0.449 134 P HA 0.011 nan 4.420 nan 0.000 0.269 134 P C 0.052 177.328 177.300 -0.040 0.000 1.209 134 P CA 0.189 63.265 63.100 -0.041 0.000 0.776 134 P CB 0.616 32.273 31.700 -0.071 0.000 0.876 135 A N 3.634 126.460 122.820 0.009 0.000 1.927 135 A HA -0.271 4.049 4.320 0.000 0.000 0.220 135 A C 1.782 179.350 177.584 -0.026 0.000 1.185 135 A CA 2.319 54.360 52.037 0.007 0.000 0.639 135 A CB -1.387 17.642 19.000 0.047 0.000 0.820 135 A HN 0.753 nan 8.150 nan 0.000 0.451 136 N N -0.815 117.868 118.700 -0.028 0.000 2.515 136 N HA -0.065 4.675 4.740 0.000 0.000 0.185 136 N C 0.884 176.349 175.510 -0.076 0.000 1.109 136 N CA 1.154 54.183 53.050 -0.035 0.000 0.903 136 N CB -0.230 38.245 38.487 -0.019 0.000 0.969 136 N HN 0.521 nan 8.380 nan 0.000 0.450 137 K N 0.019 120.348 120.400 -0.118 0.000 2.399 137 K HA 0.266 4.586 4.320 0.000 0.000 0.204 137 K C 1.118 177.561 176.600 -0.262 0.000 1.023 137 K CA -0.256 55.936 56.287 -0.158 0.000 1.127 137 K CB 0.528 32.942 32.500 -0.144 0.000 0.856 137 K HN 0.125 nan 8.250 nan 0.000 0.514 138 R N 0.592 120.878 120.500 -0.358 0.000 2.148 138 R HA -0.030 4.310 4.340 0.000 0.000 0.223 138 R C 0.817 176.607 176.300 -0.850 0.000 1.088 138 R CA 0.884 56.537 56.100 -0.744 0.000 0.985 138 R CB 0.177 29.892 30.300 -0.975 0.000 0.880 138 R HN 0.048 nan 8.270 nan 0.000 0.451 139 S N -0.420 115.040 115.700 -0.401 0.000 2.536 139 S HA 0.594 5.064 4.470 0.000 0.000 0.298 139 S C -0.136 174.407 174.600 -0.094 0.000 1.083 139 S CA -0.982 57.122 58.200 -0.161 0.000 0.995 139 S CB 2.203 65.446 63.200 0.071 0.000 1.058 139 S HN 0.016 nan 8.310 nan 0.000 0.488 140 V N 0.000 119.883 119.914 -0.051 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556