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 3lmu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 R N 0.946 121.517 120.500 0.118 0.000 2.575 2 R HA 0.910 5.250 4.340 0.000 0.000 0.293 2 R C -1.672 174.603 176.300 -0.041 0.000 0.983 2 R CA -0.882 55.156 56.100 -0.104 0.000 0.887 2 R CB 2.425 32.557 30.300 -0.281 0.000 1.184 2 R HN 1.184 nan 8.270 nan 0.000 0.445 3 V N 3.796 123.639 119.914 -0.117 0.000 2.709 3 V HA 0.517 4.637 4.120 0.000 0.000 0.308 3 V C -1.171 174.951 176.094 0.045 0.000 1.062 3 V CA -0.645 61.666 62.300 0.018 0.000 0.901 3 V CB 2.329 34.182 31.823 0.052 0.000 1.003 3 V HN 0.467 nan 8.190 nan 0.000 0.425 4 V N 7.873 127.896 119.914 0.182 0.000 2.384 4 V HA 0.539 4.659 4.120 0.000 0.000 0.287 4 V C -0.095 176.140 176.094 0.234 0.000 1.020 4 V CA -0.369 62.069 62.300 0.230 0.000 0.850 4 V CB 1.496 33.453 31.823 0.222 0.000 0.987 4 V HN 0.703 nan 8.190 nan 0.000 0.436 5 I N 4.890 125.551 120.570 0.152 0.000 2.378 5 I HA 0.466 4.636 4.170 0.000 0.000 0.291 5 I C -0.395 175.777 176.117 0.093 0.000 0.992 5 I CA -0.513 60.849 61.300 0.104 0.000 1.154 5 I CB 1.707 39.742 38.000 0.058 0.000 1.315 5 I HN 0.447 nan 8.210 nan 0.000 0.448 6 Q N 5.957 125.806 119.800 0.081 0.000 2.325 6 Q HA 0.398 4.739 4.340 0.000 0.000 0.270 6 Q C -0.647 175.353 176.000 -0.001 0.000 1.020 6 Q CA -0.725 55.114 55.803 0.059 0.000 0.785 6 Q CB 2.910 31.721 28.738 0.122 0.000 1.259 6 Q HN 0.545 nan 8.270 nan 0.000 0.452 7 R N 1.579 122.041 120.500 -0.064 0.000 2.389 7 R HA 0.389 4.729 4.340 0.000 0.000 0.295 7 R C -0.202 176.078 176.300 -0.032 0.000 1.075 7 R CA -0.111 55.904 56.100 -0.141 0.000 1.005 7 R CB 0.467 30.557 30.300 -0.349 0.000 0.987 7 R HN 0.470 nan 8.270 nan 0.000 0.452 8 V N 1.355 121.294 119.914 0.040 0.000 3.007 8 V HA 0.414 4.534 4.120 0.000 0.000 0.311 8 V C 0.192 176.311 176.094 0.041 0.000 1.120 8 V CA -0.953 61.368 62.300 0.036 0.000 0.980 8 V CB 2.364 34.198 31.823 0.019 0.000 1.033 8 V HN 0.706 nan 8.190 nan 0.000 0.429 9 K N 1.694 122.100 120.400 0.010 0.000 2.305 9 K HA 0.423 4.743 4.320 0.000 0.000 0.199 9 K C 0.686 177.256 176.600 -0.051 0.000 1.047 9 K CA 1.202 57.476 56.287 -0.021 0.000 0.976 9 K CB 0.486 32.982 32.500 -0.006 0.000 0.765 9 K HN 1.230 nan 8.250 nan 0.000 0.474 10 G N -0.588 108.192 108.800 -0.032 0.000 2.466 10 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 10 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 10 G C -1.903 172.983 174.900 -0.023 0.000 1.460 10 G CA -0.214 44.864 45.100 -0.037 0.000 0.791 10 G HN 0.135 nan 8.290 nan 0.000 0.505 11 A N 0.056 122.859 122.820 -0.028 0.000 2.517 11 A HA 0.768 5.088 4.320 0.000 0.000 0.297 11 A C -0.926 176.644 177.584 -0.024 0.000 1.050 11 A CA -0.604 51.419 52.037 -0.024 0.000 0.694 11 A CB 1.076 20.054 19.000 -0.037 0.000 1.277 11 A HN 1.225 nan 8.150 nan 0.000 0.400 12 I N 2.194 122.755 120.570 -0.015 0.000 2.410 12 I HA 0.508 4.678 4.170 0.000 0.000 0.286 12 I C -0.663 175.448 176.117 -0.010 0.000 1.009 12 I CA -0.526 60.767 61.300 -0.012 0.000 1.111 12 I CB 1.511 39.509 38.000 -0.005 0.000 1.262 12 I HN 0.636 nan 8.210 nan 0.000 0.443 13 L N 5.344 126.558 121.223 -0.014 0.000 2.307 13 L HA 0.642 4.982 4.340 0.000 0.000 0.284 13 L C -0.311 176.557 176.870 -0.003 0.000 1.023 13 L CA 0.248 55.078 54.840 -0.016 0.000 0.810 13 L CB 1.735 43.777 42.059 -0.028 0.000 1.231 13 L HN 0.668 nan 8.230 nan 0.000 0.423 14 S N 2.486 118.186 115.700 -0.001 0.000 2.704 14 S HA 0.829 5.299 4.470 0.000 0.000 0.296 14 S C -0.857 173.764 174.600 0.034 0.000 1.138 14 S CA -0.450 57.764 58.200 0.023 0.000 0.875 14 S CB 2.156 65.378 63.200 0.037 0.000 1.151 14 S HN 0.577 nan 8.310 nan 0.000 0.500 28 E N 5.714 125.938 120.200 0.041 0.000 2.102 28 E HA 0.367 4.717 4.350 0.000 0.000 0.263 28 E C -0.663 175.955 176.600 0.029 0.000 0.894 28 E CA -0.719 55.700 56.400 0.032 0.000 0.746 28 E CB 1.405 31.124 29.700 0.031 0.000 1.129 28 E HN 0.562 nan 8.360 nan 0.000 0.416 29 I N 5.645 126.228 120.570 0.022 0.000 2.826 29 I HA -0.139 4.031 4.170 0.000 0.000 0.295 29 I C 1.287 177.413 176.117 0.015 0.000 1.213 29 I CA 0.845 62.155 61.300 0.016 0.000 1.436 29 I CB 0.553 38.559 38.000 0.010 0.000 1.348 29 I HN 0.701 nan 8.210 nan 0.000 0.570 30 I N 1.998 122.576 120.570 0.014 0.000 4.327 30 I HA 0.399 4.569 4.170 0.000 0.000 0.331 30 I C 0.246 176.369 176.117 0.010 0.000 1.348 30 I CA 0.040 61.350 61.300 0.016 0.000 1.152 30 I CB 0.715 38.730 38.000 0.024 0.000 1.151 30 I HN 0.473 nan 8.210 nan 0.000 0.410 31 S N 0.980 116.682 115.700 0.003 0.000 2.570 31 S HA 0.428 4.898 4.470 0.000 0.000 0.286 31 S C -1.432 173.160 174.600 -0.013 0.000 1.143 31 S CA -0.388 57.809 58.200 -0.005 0.000 0.921 31 S CB 1.474 64.672 63.200 -0.004 0.000 1.108 31 S HN 0.513 nan 8.310 nan 0.000 0.456 32 E N 4.148 124.337 120.200 -0.018 0.000 2.352 32 E HA 0.714 5.064 4.350 0.000 0.000 0.280 32 E C -1.341 175.242 176.600 -0.029 0.000 0.930 32 E CA -0.890 55.497 56.400 -0.022 0.000 0.765 32 E CB 1.564 31.255 29.700 -0.016 0.000 1.219 32 E HN 0.769 nan 8.360 nan 0.000 0.434 33 I N -0.994 119.555 120.570 -0.034 0.000 2.894 33 I HA 0.768 4.938 4.170 0.000 0.000 0.302 33 I C -0.100 175.988 176.117 -0.050 0.000 1.188 33 I CA -0.753 60.523 61.300 -0.040 0.000 1.014 33 I CB 1.470 39.446 38.000 -0.041 0.000 1.242 33 I HN 0.627 nan 8.210 nan 0.000 0.430 34 K N 3.712 124.072 120.400 -0.066 0.000 3.290 34 K HA 0.435 4.755 4.320 0.000 0.000 0.271 34 K C 0.125 176.626 176.600 -0.165 0.000 1.071 34 K CA 0.221 56.450 56.287 -0.096 0.000 1.609 34 K CB -0.930 31.515 32.500 -0.091 0.000 2.191 34 K HN 0.832 nan 8.250 nan 0.000 0.698 35 N N -0.345 118.160 118.700 -0.325 0.000 2.395 35 N HA 0.442 5.182 4.740 0.000 0.000 0.246 35 N C 0.471 175.668 175.510 -0.522 0.000 1.246 35 N CA 1.194 53.903 53.050 -0.568 0.000 0.879 35 N CB 0.967 38.699 38.487 -1.258 0.000 1.098 35 N HN 1.031 nan 8.380 nan 0.000 0.444 36 G N -0.600 108.127 108.800 -0.122 0.000 2.373 36 G HA2 0.148 4.109 3.960 0.000 0.000 0.250 36 G HA3 0.148 4.109 3.960 0.000 0.000 0.250 36 G C -1.819 173.318 174.900 0.395 0.000 1.304 36 G CA -0.927 44.321 45.100 0.247 0.000 0.948 36 G HN 0.399 nan 8.290 nan 0.000 0.474 37 L N 0.565 121.960 121.223 0.286 0.000 2.334 37 L HA 0.747 5.087 4.340 0.000 0.000 0.273 37 L C -0.172 176.709 176.870 0.018 0.000 1.013 37 L CA -0.945 53.982 54.840 0.145 0.000 0.816 37 L CB 2.108 44.257 42.059 0.150 0.000 1.278 37 L HN 0.588 nan 8.230 nan 0.000 0.431 38 I N 1.523 122.069 120.570 -0.041 0.000 2.362 38 I HA 0.365 4.535 4.170 0.000 0.000 0.289 38 I C -1.101 174.887 176.117 -0.214 0.000 0.994 38 I CA -0.274 60.922 61.300 -0.173 0.000 1.158 38 I CB 1.127 38.990 38.000 -0.228 0.000 1.315 38 I HN 0.627 nan 8.210 nan 0.000 0.451 39 C N 7.532 126.674 119.300 -0.263 0.000 2.293 39 C HA 0.428 4.888 4.460 0.000 0.000 0.323 39 C C -0.269 174.597 174.990 -0.207 0.000 1.240 39 C CA -0.659 58.273 59.018 -0.143 0.000 1.497 39 C CB -0.277 27.429 27.740 -0.056 0.000 2.171 39 C HN 0.528 nan 8.230 nan 0.000 0.465 40 F N 3.804 123.776 119.950 0.036 0.000 2.438 40 F HA 0.387 4.914 4.527 0.000 0.000 0.360 40 F C 0.292 176.134 175.800 0.071 0.000 1.118 40 F CA -0.361 57.662 58.000 0.038 0.000 1.164 40 F CB 0.354 39.359 39.000 0.008 0.000 1.131 40 F HN 0.328 nan 8.300 nan 0.000 0.527 41 L N 3.838 125.213 121.223 0.254 0.000 2.282 41 L HA 0.681 5.021 4.340 0.000 0.000 0.288 41 L C 0.098 177.145 176.870 0.295 0.000 1.033 41 L CA -0.458 54.545 54.840 0.270 0.000 0.807 41 L CB 1.171 43.431 42.059 0.335 0.000 1.209 41 L HN 0.571 nan 8.230 nan 0.000 0.423 42 G N 5.798 114.770 108.800 0.287 0.000 2.468 42 G HA2 0.542 4.503 3.960 0.000 0.000 0.315 42 G HA3 0.542 4.503 3.960 0.000 0.000 0.315 42 G C -0.852 174.448 174.900 0.667 0.000 1.203 42 G CA -0.418 44.934 45.100 0.420 0.000 0.962 42 G HN 0.524 nan 8.290 nan 0.000 0.476 43 I N 1.636 122.555 120.570 0.580 0.000 2.337 43 I HA 0.285 4.455 4.170 0.000 0.000 0.291 43 I C 0.572 176.781 176.117 0.154 0.000 1.046 43 I CA -1.332 60.222 61.300 0.423 0.000 1.324 43 I CB 0.535 38.788 38.000 0.422 0.000 1.409 43 I HN 0.414 nan 8.210 nan 0.000 0.494 44 H N 6.515 125.512 119.070 -0.122 0.000 2.511 44 H HA 0.204 4.760 4.556 0.000 0.000 0.346 44 H C 0.938 176.091 175.328 -0.292 0.000 1.128 44 H CA -0.268 55.477 56.048 -0.505 0.000 1.342 44 H CB 1.568 31.117 29.762 -0.356 0.000 1.470 44 H HN 0.830 nan 8.280 nan 0.000 0.546 45 K N 3.055 123.201 120.400 -0.424 0.000 2.032 45 K HA -0.159 4.162 4.320 0.000 0.000 0.209 45 K C 0.388 177.009 176.600 0.035 0.000 1.048 45 K CA 1.747 57.919 56.287 -0.191 0.000 0.927 45 K CB 0.039 32.355 32.500 -0.305 0.000 0.712 45 K HN 0.327 nan 8.250 nan 0.000 0.441 46 N N 1.778 120.693 118.700 0.358 0.000 2.375 46 N HA 0.046 4.786 4.740 0.000 0.000 0.220 46 N C -0.995 174.552 175.510 0.061 0.000 1.170 46 N CA 0.162 53.289 53.050 0.128 0.000 0.833 46 N CB -0.022 38.490 38.487 0.042 0.000 1.069 46 N HN 0.253 nan 8.380 nan 0.000 0.479 47 D N 0.301 120.715 120.400 0.023 0.000 2.350 47 D HA 0.060 4.700 4.640 0.000 0.000 0.249 47 D C 0.770 177.046 176.300 -0.039 0.000 1.119 47 D CA 0.213 54.200 54.000 -0.021 0.000 0.886 47 D CB 1.096 41.808 40.800 -0.147 0.000 1.195 47 D HN 0.183 nan 8.370 nan 0.000 0.437 48 T N -0.064 114.565 114.554 0.126 0.000 2.936 48 T HA 0.125 4.475 4.350 0.000 0.000 0.282 48 T C 1.019 175.992 174.700 0.455 0.000 1.003 48 T CA -0.876 61.361 62.100 0.229 0.000 1.005 48 T CB 0.919 69.883 68.868 0.161 0.000 1.097 48 T HN 0.561 nan 8.240 nan 0.000 0.532 49 W N 1.159 122.638 121.300 0.298 0.000 2.595 49 W HA 0.025 4.685 4.660 -0.000 0.000 0.257 49 W C 1.898 178.507 176.519 0.150 0.000 1.267 49 W CA 1.268 58.769 57.345 0.259 0.000 1.300 49 W CB -0.427 29.121 29.460 0.147 0.000 1.120 49 W HN 1.031 nan 8.180 nan 0.000 0.618 50 E N 0.879 121.149 120.200 0.117 0.000 2.107 50 E HA -0.222 4.128 4.350 0.000 0.000 0.191 50 E C 1.410 177.986 176.600 -0.040 0.000 0.982 50 E CA 1.674 58.071 56.400 -0.005 0.000 0.809 50 E CB -0.958 28.777 29.700 0.059 0.000 0.756 50 E HN 0.257 nan 8.360 nan 0.000 0.459 51 D N 0.272 120.697 120.400 0.042 0.000 2.092 51 D HA -0.113 4.527 4.640 0.000 0.000 0.193 51 D C 2.345 178.644 176.300 -0.003 0.000 0.994 51 D CA 1.845 55.881 54.000 0.059 0.000 0.828 51 D CB -0.470 40.413 40.800 0.139 0.000 0.963 51 D HN 0.474 nan 8.370 nan 0.000 0.450 52 A N 1.215 123.975 122.820 -0.100 0.000 1.883 52 A HA -0.176 4.144 4.320 0.000 0.000 0.217 52 A C 2.498 179.747 177.584 -0.557 0.000 1.186 52 A CA 1.133 52.931 52.037 -0.399 0.000 0.624 52 A CB -0.951 17.488 19.000 -0.936 0.000 0.822 52 A HN 0.208 nan 8.150 nan 0.000 0.444 53 L N -2.293 118.514 121.223 -0.694 0.000 2.013 53 L HA -0.249 4.092 4.340 0.000 0.000 0.212 53 L C 2.620 179.327 176.870 -0.271 0.000 1.073 53 L CA 2.126 56.652 54.840 -0.524 0.000 0.753 53 L CB -0.695 41.119 42.059 -0.408 0.000 0.890 53 L HN 0.611 nan 8.230 nan 0.000 0.432 54 Y N 0.598 120.750 120.300 -0.248 0.000 2.128 54 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 54 Y C 2.532 178.342 175.900 -0.150 0.000 1.154 54 Y CA 1.534 59.539 58.100 -0.158 0.000 1.149 54 Y CB -0.010 38.387 38.460 -0.106 0.000 0.976 54 Y HN -0.024 nan 8.280 nan 0.000 0.505 55 I N 0.621 121.174 120.570 -0.028 0.000 2.091 55 I HA -0.370 3.800 4.170 0.000 0.000 0.239 55 I C 2.498 178.508 176.117 -0.179 0.000 1.061 55 I CA 1.832 63.093 61.300 -0.064 0.000 1.317 55 I CB -1.523 36.491 38.000 0.023 0.000 1.031 55 I HN 0.346 nan 8.210 nan 0.000 0.401 56 I N 0.634 120.985 120.570 -0.366 0.000 2.145 56 I HA -0.408 3.762 4.170 0.000 0.000 0.244 56 I C 3.186 179.089 176.117 -0.357 0.000 1.075 56 I CA 2.355 63.273 61.300 -0.638 0.000 1.332 56 I CB -1.029 36.429 38.000 -0.903 0.000 1.033 56 I HN 0.293 nan 8.210 nan 0.000 0.410 57 R N 1.277 121.585 120.500 -0.320 0.000 2.082 57 R HA -0.183 4.157 4.340 0.000 0.000 0.234 57 R C 2.197 178.363 176.300 -0.224 0.000 1.136 57 R CA 1.677 57.622 56.100 -0.259 0.000 0.935 57 R CB -1.254 28.878 30.300 -0.281 0.000 0.842 57 R HN 0.281 nan 8.270 nan 0.000 0.430 58 K N 0.322 120.537 120.400 -0.309 0.000 2.001 58 K HA -0.110 4.210 4.320 0.000 0.000 0.214 58 K C 2.397 178.952 176.600 -0.076 0.000 1.050 58 K CA 1.625 57.775 56.287 -0.229 0.000 0.934 58 K CB -1.233 31.085 32.500 -0.303 0.000 0.718 58 K HN 0.544 nan 8.250 nan 0.000 0.443 59 C N 1.081 120.376 119.300 -0.007 0.000 2.403 59 C HA -0.108 4.352 4.460 0.000 0.000 0.277 59 C C 2.873 177.932 174.990 0.116 0.000 1.248 59 C CA 0.607 59.688 59.018 0.106 0.000 1.762 59 C CB -1.072 26.823 27.740 0.257 0.000 2.014 59 C HN 0.364 nan 8.230 nan 0.000 0.486 60 L N 0.298 121.561 121.223 0.066 0.000 2.240 60 L HA -0.015 4.325 4.340 0.000 0.000 0.211 60 L C 2.070 178.914 176.870 -0.043 0.000 1.106 60 L CA 1.209 56.051 54.840 0.003 0.000 0.793 60 L CB -0.339 41.692 42.059 -0.047 0.000 0.927 60 L HN 0.504 nan 8.230 nan 0.000 0.446 61 N N -1.247 117.434 118.700 -0.033 0.000 2.239 61 N HA 0.182 4.922 4.740 0.000 0.000 0.208 61 N C 0.342 175.856 175.510 0.008 0.000 1.200 61 N CA -0.133 52.897 53.050 -0.035 0.000 0.895 61 N CB 1.128 39.574 38.487 -0.070 0.000 1.085 61 N HN 0.136 nan 8.380 nan 0.000 0.500 62 L N 2.380 123.615 121.223 0.020 0.000 2.559 62 L HA 0.048 4.388 4.340 0.000 0.000 0.274 62 L C 0.594 177.543 176.870 0.132 0.000 1.205 62 L CA 0.345 55.215 54.840 0.049 0.000 0.907 62 L CB 0.373 42.450 42.059 0.030 0.000 1.153 62 L HN -0.149 nan 8.230 nan 0.000 0.490 63 R N 5.290 125.881 120.500 0.151 0.000 3.701 63 R HA 0.156 4.496 4.340 0.000 0.000 0.210 63 R C 0.397 176.895 176.300 0.329 0.000 1.598 63 R CA -0.109 56.123 56.100 0.221 0.000 1.427 63 R CB -0.037 30.369 30.300 0.176 0.000 1.339 63 R HN 0.627 nan 8.270 nan 0.000 0.720 64 L N 0.691 122.091 121.223 0.296 0.000 2.645 64 L HA 0.185 4.525 4.340 0.000 0.000 0.234 64 L C 0.094 176.839 176.870 -0.208 0.000 1.165 64 L CA 0.037 54.988 54.840 0.185 0.000 0.944 64 L CB 0.001 42.013 42.059 -0.079 0.000 1.149 64 L HN 0.417 nan 8.230 nan 0.000 0.446 65 W N 0.009 121.308 121.300 -0.002 0.000 2.819 65 W HA 0.319 4.979 4.660 0.000 0.000 0.337 65 W C -0.241 176.179 176.519 -0.165 0.000 1.077 65 W CA -0.941 56.346 57.345 -0.097 0.000 1.226 65 W CB 1.682 31.134 29.460 -0.013 0.000 1.419 65 W HN -0.100 nan 8.180 nan 0.000 0.502 66 N N 2.076 120.788 118.700 0.019 0.000 2.467 66 N HA 0.065 4.806 4.740 0.000 0.000 0.262 66 N C -0.326 175.201 175.510 0.028 0.000 1.234 66 N CA 0.234 53.254 53.050 -0.051 0.000 0.952 66 N CB 0.484 38.900 38.487 -0.119 0.000 1.158 66 N HN 0.231 nan 8.380 nan 0.000 0.463 67 N N 1.326 120.025 118.700 -0.003 0.000 2.727 67 N HA 0.188 4.928 4.740 0.000 0.000 0.252 67 N C -0.922 174.584 175.510 -0.008 0.000 1.283 67 N CA -0.311 52.739 53.050 -0.001 0.000 0.782 67 N CB 0.030 38.518 38.487 0.001 0.000 1.199 67 N HN 0.405 nan 8.380 nan 0.000 0.520 68 D N 0.621 121.016 120.400 -0.008 0.000 3.740 68 D HA -0.353 4.287 4.640 0.000 0.000 0.147 68 D C 1.079 177.371 176.300 -0.014 0.000 0.885 68 D CA 1.920 55.915 54.000 -0.009 0.000 1.051 68 D CB -0.711 40.085 40.800 -0.007 0.000 0.480 68 D HN 0.722 nan 8.370 nan 0.000 0.469 69 N N 1.278 119.972 118.700 -0.008 0.000 2.348 69 N HA -0.121 4.619 4.740 0.000 0.000 0.185 69 N C 0.175 175.681 175.510 -0.007 0.000 1.019 69 N CA 1.133 54.179 53.050 -0.006 0.000 0.880 69 N CB -0.167 38.319 38.487 -0.001 0.000 0.965 69 N HN 0.244 nan 8.380 nan 0.000 0.437 70 K N 0.913 121.310 120.400 -0.006 0.000 2.156 70 K HA 0.380 4.700 4.320 0.000 0.000 0.271 70 K C 0.494 177.079 176.600 -0.025 0.000 0.995 70 K CA -0.612 55.676 56.287 0.001 0.000 0.890 70 K CB 1.515 34.023 32.500 0.014 0.000 1.073 70 K HN 0.488 nan 8.250 nan 0.000 0.454 71 T N -2.450 112.090 114.554 -0.022 0.000 2.948 71 T HA 0.485 4.836 4.350 0.000 0.000 0.285 71 T C -0.365 174.325 174.700 -0.017 0.000 1.019 71 T CA -0.882 61.136 62.100 -0.138 0.000 1.013 71 T CB 0.145 68.905 68.868 -0.181 0.000 1.117 71 T HN 0.847 nan 8.240 nan 0.000 0.533 72 W N 0.884 122.200 121.300 0.027 0.000 6.550 72 W HA -0.108 4.553 4.660 0.001 0.000 0.429 72 W C 0.342 176.883 176.519 0.036 0.000 1.764 72 W CA 1.001 58.359 57.345 0.022 0.000 1.058 72 W CB -1.315 28.147 29.460 0.004 0.000 2.943 72 W HN 1.045 nan 8.180 nan 0.000 1.385 73 D N -0.579 119.931 120.400 0.183 0.000 2.135 73 D HA 0.049 4.689 4.640 0.000 0.000 0.318 73 D C 0.536 176.902 176.300 0.109 0.000 1.109 73 D CA 0.537 54.610 54.000 0.121 0.000 0.952 73 D CB 0.440 41.280 40.800 0.067 0.000 1.816 73 D HN -0.110 nan 8.370 nan 0.000 0.528 74 K N 1.142 121.629 120.400 0.144 0.000 2.203 74 K HA 0.409 4.729 4.320 0.000 0.000 0.251 74 K C -0.374 176.365 176.600 0.233 0.000 0.944 74 K CA -0.666 55.694 56.287 0.121 0.000 0.829 74 K CB 1.878 34.407 32.500 0.049 0.000 1.125 74 K HN 0.229 nan 8.250 nan 0.000 0.430 75 N N -0.695 118.086 118.700 0.135 0.000 2.563 75 N HA 0.085 4.825 4.740 0.000 0.000 0.288 75 N C 0.701 176.262 175.510 0.085 0.000 1.246 75 N CA -0.769 52.410 53.050 0.216 0.000 0.946 75 N CB 0.192 38.740 38.487 0.101 0.000 1.213 75 N HN 0.156 nan 8.380 nan 0.000 0.578 76 V N -0.062 119.954 119.914 0.170 0.000 2.626 76 V HA -0.127 3.993 4.120 0.000 0.000 0.252 76 V C 1.811 177.789 176.094 -0.194 0.000 1.067 76 V CA 1.782 64.086 62.300 0.006 0.000 1.081 76 V CB -0.735 31.250 31.823 0.271 0.000 0.686 76 V HN 0.669 nan 8.190 nan 0.000 0.468 77 K N -0.405 119.827 120.400 -0.281 0.000 2.062 77 K HA -0.101 4.219 4.320 0.000 0.000 0.205 77 K C 1.843 178.318 176.600 -0.208 0.000 1.051 77 K CA 1.550 57.608 56.287 -0.382 0.000 0.941 77 K CB -0.273 31.942 32.500 -0.474 0.000 0.719 77 K HN 0.466 nan 8.250 nan 0.000 0.440 78 D N 1.355 121.632 120.400 -0.204 0.000 2.092 78 D HA -0.164 4.477 4.640 0.000 0.000 0.193 78 D C 1.652 177.772 176.300 -0.300 0.000 0.994 78 D CA 1.239 55.124 54.000 -0.192 0.000 0.828 78 D CB -0.243 40.468 40.800 -0.148 0.000 0.963 78 D HN 0.145 nan 8.370 nan 0.000 0.450 79 L N 0.069 120.975 121.223 -0.530 0.000 2.599 79 L HA 0.106 4.446 4.340 0.000 0.000 0.230 79 L C 0.478 176.883 176.870 -0.775 0.000 1.141 79 L CA 0.008 54.332 54.840 -0.860 0.000 0.877 79 L CB -0.626 40.431 42.059 -1.670 0.000 1.009 79 L HN 0.090 nan 8.230 nan 0.000 0.447 80 N N -0.469 118.014 118.700 -0.362 0.000 2.754 80 N HA -0.211 4.529 4.740 0.000 0.000 0.248 80 N C -0.609 174.958 175.510 0.094 0.000 1.093 80 N CA 0.278 53.292 53.050 -0.060 0.000 0.699 80 N CB -0.449 37.997 38.487 -0.069 0.000 1.016 80 N HN 0.223 nan 8.380 nan 0.000 0.552 81 Y N 0.857 121.155 120.300 -0.003 0.000 2.496 81 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 81 Y C 1.072 177.038 175.900 0.109 0.000 1.271 81 Y CA -0.646 57.429 58.100 -0.041 0.000 1.368 81 Y CB 0.623 38.938 38.460 -0.241 0.000 1.415 81 Y HN 0.013 nan 8.280 nan 0.000 0.527 82 E N 0.242 120.572 120.200 0.218 0.000 2.227 82 E HA 0.580 4.930 4.350 0.000 0.000 0.268 82 E C -1.506 175.180 176.600 0.143 0.000 0.990 82 E CA -0.681 55.803 56.400 0.140 0.000 0.856 82 E CB 1.390 31.108 29.700 0.029 0.000 1.159 82 E HN 0.225 nan 8.360 nan 0.000 0.401 83 L N 1.647 122.922 121.223 0.087 0.000 2.362 83 L HA 0.443 4.783 4.340 0.000 0.000 0.271 83 L C -1.256 175.560 176.870 -0.089 0.000 1.002 83 L CA -0.763 54.078 54.840 0.001 0.000 0.818 83 L CB 1.240 43.265 42.059 -0.056 0.000 1.298 83 L HN 0.335 nan 8.230 nan 0.000 0.420 84 L N 4.153 125.304 121.223 -0.119 0.000 2.319 84 L HA 0.618 4.958 4.340 0.000 0.000 0.281 84 L C -1.039 175.710 176.870 -0.201 0.000 1.005 84 L CA -0.234 54.520 54.840 -0.144 0.000 0.828 84 L CB 0.971 42.953 42.059 -0.127 0.000 1.227 84 L HN 0.292 nan 8.230 nan 0.000 0.415 85 I N 6.509 126.970 120.570 -0.182 0.000 2.321 85 I HA 0.421 4.591 4.170 0.000 0.000 0.291 85 I C -0.327 175.802 176.117 0.021 0.000 0.998 85 I CA -0.619 60.600 61.300 -0.136 0.000 1.227 85 I CB 1.425 39.297 38.000 -0.212 0.000 1.368 85 I HN 0.254 nan 8.210 nan 0.000 0.466 86 V N 4.949 124.847 119.914 -0.027 0.000 2.483 86 V HA 0.256 4.376 4.120 0.000 0.000 0.297 86 V C 0.421 176.558 176.094 0.072 0.000 1.027 86 V CA -0.652 61.642 62.300 -0.009 0.000 0.855 86 V CB 2.009 33.739 31.823 -0.154 0.000 0.995 86 V HN 0.868 nan 8.190 nan 0.000 0.424 87 S N 3.953 119.617 115.700 -0.061 0.000 2.533 87 S HA 0.293 4.763 4.470 0.000 0.000 0.282 87 S C -0.305 174.271 174.600 -0.039 0.000 1.304 87 S CA 0.044 58.172 58.200 -0.119 0.000 1.063 87 S CB 0.445 63.239 63.200 -0.676 0.000 0.881 87 S HN 0.757 nan 8.310 nan 0.000 0.493 88 Q N 4.466 124.332 119.800 0.110 0.000 2.650 88 Q HA 0.312 4.653 4.340 0.000 0.000 0.239 88 Q C -0.169 175.908 176.000 0.128 0.000 0.893 88 Q CA -0.536 55.322 55.803 0.092 0.000 0.755 88 Q CB 0.218 29.042 28.738 0.143 0.000 1.349 88 Q HN 0.756 nan 8.270 nan 0.000 0.461 89 F N 0.710 120.726 119.950 0.109 0.000 2.661 89 F HA 0.148 4.675 4.527 0.000 0.000 0.298 89 F C 1.420 177.433 175.800 0.355 0.000 1.137 89 F CA 0.882 59.033 58.000 0.251 0.000 1.454 89 F CB -0.313 38.789 39.000 0.169 0.000 1.103 89 F HN 0.426 nan 8.300 nan 0.000 0.577 90 T N -1.164 113.053 114.554 -0.562 0.000 3.051 90 T HA -0.047 4.303 4.350 0.000 0.000 0.269 90 T C 1.714 176.349 174.700 -0.107 0.000 1.127 90 T CA 0.861 62.809 62.100 -0.254 0.000 1.107 90 T CB -0.868 67.792 68.868 -0.346 0.000 0.898 90 T HN 0.512 nan 8.240 nan 0.000 0.517 91 L N -0.750 120.389 121.223 -0.139 0.000 2.549 91 L HA 0.102 4.443 4.340 0.000 0.000 0.230 91 L C 1.069 177.658 176.870 -0.468 0.000 1.162 91 L CA 0.924 55.591 54.840 -0.289 0.000 0.834 91 L CB -0.379 41.477 42.059 -0.338 0.000 0.947 91 L HN 0.276 nan 8.230 nan 0.000 0.452 92 F N -0.975 119.024 119.950 0.081 0.000 2.654 92 F HA 0.284 4.811 4.527 0.000 0.000 0.303 92 F C 1.552 177.296 175.800 -0.093 0.000 1.099 92 F CA -0.744 57.295 58.000 0.066 0.000 1.270 92 F CB -0.011 39.070 39.000 0.135 0.000 1.024 92 F HN -0.159 nan 8.300 nan 0.000 0.548 93 G N 1.665 110.348 108.800 -0.196 0.000 2.346 93 G HA2 -0.055 3.905 3.960 0.000 0.000 0.275 93 G HA3 -0.055 3.905 3.960 0.000 0.000 0.275 93 G C 0.002 174.720 174.900 -0.303 0.000 1.190 93 G CA -0.243 44.469 45.100 -0.647 0.000 1.015 93 G HN 0.113 nan 8.290 nan 0.000 0.441 94 N N 1.589 120.150 118.700 -0.232 0.000 2.497 94 N HA 0.128 4.868 4.740 0.000 0.000 0.271 94 N C 0.957 176.391 175.510 -0.126 0.000 1.142 94 N CA 0.081 53.069 53.050 -0.104 0.000 0.965 94 N CB 1.116 39.584 38.487 -0.031 0.000 1.077 94 N HN 0.367 nan 8.380 nan 0.000 0.462 95 T N 0.456 114.957 114.554 -0.089 0.000 3.091 95 T HA 0.226 4.576 4.350 0.000 0.000 0.277 95 T C 1.176 175.847 174.700 -0.048 0.000 0.996 95 T CA -0.278 61.775 62.100 -0.077 0.000 0.897 95 T CB 0.306 69.122 68.868 -0.086 0.000 1.109 95 T HN 0.430 nan 8.240 nan 0.000 0.534 96 K N 1.468 121.847 120.400 -0.036 0.000 2.288 96 K HA 0.071 4.392 4.320 0.000 0.000 0.201 96 K C 2.627 179.216 176.600 -0.018 0.000 1.048 96 K CA 1.184 57.457 56.287 -0.022 0.000 0.956 96 K CB -0.114 32.380 32.500 -0.010 0.000 0.746 96 K HN 0.488 nan 8.250 nan 0.000 0.461 97 K N 1.221 121.610 120.400 -0.019 0.000 2.057 97 K HA 0.154 4.474 4.320 0.000 0.000 0.209 97 K C 1.117 177.709 176.600 -0.013 0.000 1.028 97 K CA 1.160 57.439 56.287 -0.013 0.000 0.950 97 K CB -0.735 31.759 32.500 -0.010 0.000 0.784 97 K HN 0.293 nan 8.250 nan 0.000 0.448 98 G N -0.879 107.913 108.800 -0.014 0.000 2.949 98 G HA2 0.403 4.363 3.960 0.000 0.000 0.285 98 G HA3 0.403 4.363 3.960 0.000 0.000 0.285 98 G C -0.656 174.235 174.900 -0.015 0.000 1.395 98 G CA -0.218 44.876 45.100 -0.010 0.000 0.901 98 G HN 0.239 nan 8.290 nan 0.000 0.519 99 N N -0.384 118.311 118.700 -0.009 0.000 2.370 99 N HA 0.050 4.790 4.740 0.000 0.000 0.198 99 N C 0.104 175.616 175.510 0.002 0.000 1.156 99 N CA 0.293 53.338 53.050 -0.010 0.000 0.839 99 N CB 0.608 39.091 38.487 -0.007 0.000 0.989 99 N HN 0.384 nan 8.380 nan 0.000 0.468 100 K N 1.558 121.964 120.400 0.011 0.000 2.265 100 K HA 0.356 4.676 4.320 0.000 0.000 0.267 100 K C -2.427 174.184 176.600 0.017 0.000 0.994 100 K CA -1.730 54.578 56.287 0.036 0.000 0.860 100 K CB 1.383 33.914 32.500 0.052 0.000 1.099 100 K HN -0.151 nan 8.250 nan 0.000 0.448 101 P HA 0.133 nan 4.420 nan 0.000 0.275 101 P C -1.357 175.840 177.300 -0.170 0.000 1.270 101 P CA -0.251 62.751 63.100 -0.164 0.000 0.791 101 P CB 0.454 32.001 31.700 -0.254 0.000 1.089 102 D N -1.257 118.857 120.400 -0.476 0.000 2.738 102 D HA 0.258 4.898 4.640 0.000 0.000 0.218 102 D C -1.532 174.609 176.300 -0.266 0.000 1.345 102 D CA -0.383 53.518 54.000 -0.165 0.000 0.943 102 D CB 0.157 40.938 40.800 -0.033 0.000 1.514 102 D HN 0.143 nan 8.370 nan 0.000 0.585 103 F N 3.029 123.094 119.950 0.192 0.000 2.963 103 F HA 0.225 4.752 4.527 0.000 0.000 0.321 103 F C 1.881 177.773 175.800 0.153 0.000 1.234 103 F CA -0.688 57.452 58.000 0.233 0.000 1.296 103 F CB 0.178 39.395 39.000 0.363 0.000 0.981 103 F HN 0.574 nan 8.300 nan 0.000 0.507 104 H N 0.999 120.162 119.070 0.156 0.000 2.353 104 H HA -0.103 4.453 4.556 0.000 0.000 0.300 104 H C 1.508 176.824 175.328 -0.021 0.000 1.090 104 H CA 1.716 57.805 56.048 0.069 0.000 1.327 104 H CB 0.338 30.124 29.762 0.040 0.000 1.383 104 H HN 0.328 nan 8.280 nan 0.000 0.508 105 L N 1.303 122.355 121.223 -0.284 0.000 2.599 105 L HA 0.246 4.586 4.340 0.000 0.000 0.230 105 L C 1.408 177.802 176.870 -0.792 0.000 1.141 105 L CA 0.549 55.020 54.840 -0.614 0.000 0.877 105 L CB -0.741 41.048 42.059 -0.450 0.000 1.009 105 L HN 0.185 nan 8.230 nan 0.000 0.447 106 A N 0.112 122.698 122.820 -0.390 0.000 2.304 106 A HA 0.401 4.721 4.320 0.000 0.000 0.271 106 A C 0.406 177.853 177.584 -0.228 0.000 1.091 106 A CA -0.452 51.411 52.037 -0.291 0.000 0.812 106 A CB 0.236 19.341 19.000 0.175 0.000 1.056 106 A HN 0.213 nan 8.150 nan 0.000 0.489 107 K N 0.843 121.157 120.400 -0.145 0.000 2.249 107 K HA 0.458 4.778 4.320 0.000 0.000 0.280 107 K C 0.416 176.996 176.600 -0.034 0.000 1.033 107 K CA 0.489 56.719 56.287 -0.095 0.000 0.946 107 K CB 0.434 32.900 32.500 -0.057 0.000 1.005 107 K HN 0.823 nan 8.250 nan 0.000 0.469 108 E N 5.010 125.182 120.200 -0.047 0.000 2.585 108 E HA 0.028 4.379 4.350 0.000 0.000 0.252 108 E C -1.994 174.608 176.600 0.003 0.000 0.981 108 E CA -1.325 55.056 56.400 -0.032 0.000 0.943 108 E CB -0.712 28.970 29.700 -0.032 0.000 0.923 108 E HN 0.601 nan 8.360 nan 0.000 0.486 109 P HA -0.353 nan 4.420 nan 0.000 0.227 109 P C 0.885 178.180 177.300 -0.008 0.000 1.141 109 P CA 2.058 65.203 63.100 0.075 0.000 0.964 109 P CB 0.136 31.855 31.700 0.032 0.000 0.784 110 N N -1.122 117.560 118.700 -0.030 0.000 2.018 110 N HA -0.193 4.547 4.740 0.000 0.000 0.196 110 N C 2.073 177.557 175.510 -0.044 0.000 1.043 110 N CA 2.219 55.237 53.050 -0.054 0.000 0.856 110 N CB -1.275 37.193 38.487 -0.031 0.000 1.042 110 N HN 0.382 nan 8.380 nan 0.000 0.423 111 E N 0.811 121.008 120.200 -0.005 0.000 2.046 111 E HA 0.120 4.470 4.350 0.000 0.000 0.190 111 E C 2.111 178.763 176.600 0.086 0.000 0.982 111 E CA 1.374 57.791 56.400 0.028 0.000 0.800 111 E CB -1.107 28.600 29.700 0.012 0.000 0.756 111 E HN 0.439 nan 8.360 nan 0.000 0.449 112 A N 0.637 123.517 122.820 0.100 0.000 1.892 112 A HA -0.053 4.267 4.320 0.000 0.000 0.218 112 A C 2.496 180.228 177.584 0.246 0.000 1.188 112 A CA 2.110 54.290 52.037 0.238 0.000 0.631 112 A CB -0.691 18.492 19.000 0.304 0.000 0.822 112 A HN 0.769 nan 8.150 nan 0.000 0.447 113 L N 0.214 121.348 121.223 -0.149 0.000 2.043 113 L HA -0.194 4.146 4.340 0.000 0.000 0.212 113 L C 2.231 179.068 176.870 -0.056 0.000 1.075 113 L CA 2.146 56.632 54.840 -0.590 0.000 0.752 113 L CB -0.471 41.040 42.059 -0.914 0.000 0.891 113 L HN 0.502 nan 8.230 nan 0.000 0.432 114 I N -1.773 118.815 120.570 0.031 0.000 2.163 114 I HA -0.275 3.895 4.170 0.000 0.000 0.240 114 I C 2.435 178.679 176.117 0.212 0.000 1.081 114 I CA 1.602 62.959 61.300 0.095 0.000 1.353 114 I CB -0.716 37.329 38.000 0.075 0.000 1.054 114 I HN 0.238 nan 8.210 nan 0.000 0.407 115 F N 1.238 121.275 119.950 0.145 0.000 2.087 115 F HA -0.379 4.148 4.527 0.000 0.000 0.299 115 F C 2.695 178.682 175.800 0.312 0.000 1.100 115 F CA 2.045 60.186 58.000 0.235 0.000 1.226 115 F CB -0.432 38.717 39.000 0.248 0.000 0.983 115 F HN 0.022 nan 8.300 nan 0.000 0.479 116 Y N 1.459 121.958 120.300 0.333 0.000 2.070 116 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 116 Y C 2.422 178.436 175.900 0.189 0.000 1.148 116 Y CA 2.280 60.556 58.100 0.294 0.000 1.125 116 Y CB -0.933 37.793 38.460 0.443 0.000 0.975 116 Y HN 0.036 nan 8.280 nan 0.000 0.492 117 N N 0.426 119.266 118.700 0.233 0.000 2.137 117 N HA -0.232 4.508 4.740 0.000 0.000 0.190 117 N C 2.042 177.560 175.510 0.015 0.000 1.017 117 N CA 2.176 55.279 53.050 0.089 0.000 0.859 117 N CB -0.524 38.033 38.487 0.116 0.000 1.002 117 N HN 0.582 nan 8.380 nan 0.000 0.428 118 K N 1.589 122.002 120.400 0.022 0.000 2.057 118 K HA -0.028 4.292 4.320 0.000 0.000 0.207 118 K C 2.155 178.842 176.600 0.145 0.000 1.049 118 K CA 1.139 57.423 56.287 -0.005 0.000 0.931 118 K CB -1.015 31.410 32.500 -0.125 0.000 0.714 118 K HN 0.184 nan 8.250 nan 0.000 0.440 119 I N 0.581 121.212 120.570 0.101 0.000 2.127 119 I HA -0.261 3.909 4.170 0.000 0.000 0.241 119 I C 2.374 178.559 176.117 0.114 0.000 1.075 119 I CA 1.160 62.483 61.300 0.039 0.000 1.334 119 I CB -0.321 37.618 38.000 -0.101 0.000 1.040 119 I HN 0.218 nan 8.210 nan 0.000 0.405 120 I N 0.605 121.177 120.570 0.004 0.000 2.264 120 I HA -0.300 3.870 4.170 0.000 0.000 0.248 120 I C 2.202 178.396 176.117 0.129 0.000 1.111 120 I CA 1.673 63.008 61.300 0.057 0.000 1.382 120 I CB -1.371 36.557 38.000 -0.121 0.000 1.060 120 I HN 0.294 nan 8.210 nan 0.000 0.418 121 D N 0.536 120.987 120.400 0.085 0.000 2.084 121 D HA -0.221 4.419 4.640 0.000 0.000 0.194 121 D C 2.075 178.443 176.300 0.113 0.000 0.990 121 D CA 1.292 55.340 54.000 0.081 0.000 0.826 121 D CB -0.100 40.725 40.800 0.043 0.000 0.971 121 D HN 0.264 nan 8.370 nan 0.000 0.453 122 E N 0.242 120.526 120.200 0.141 0.000 2.070 122 E HA -0.188 4.162 4.350 0.000 0.000 0.197 122 E C 2.012 178.644 176.600 0.052 0.000 1.004 122 E CA 0.932 57.397 56.400 0.108 0.000 0.805 122 E CB -0.591 29.193 29.700 0.141 0.000 0.744 122 E HN 0.189 nan 8.360 nan 0.000 0.451 123 F N 1.213 121.181 119.950 0.029 0.000 2.087 123 F HA -0.250 4.277 4.527 0.001 0.000 0.299 123 F C 2.207 178.054 175.800 0.079 0.000 1.100 123 F CA 1.946 59.970 58.000 0.040 0.000 1.226 123 F CB -0.276 38.733 39.000 0.016 0.000 0.983 123 F HN 0.064 nan 8.300 nan 0.000 0.479 124 K N 0.122 120.669 120.400 0.246 0.000 2.057 124 K HA -0.149 4.171 4.320 0.000 0.000 0.206 124 K C 2.429 179.097 176.600 0.114 0.000 1.050 124 K CA 1.560 57.931 56.287 0.140 0.000 0.935 124 K CB -0.702 31.843 32.500 0.074 0.000 0.715 124 K HN 0.278 nan 8.250 nan 0.000 0.439 125 K N 2.141 122.601 120.400 0.099 0.000 1.987 125 K HA -0.233 4.087 4.320 0.000 0.000 0.216 125 K C 2.048 178.702 176.600 0.090 0.000 1.051 125 K CA 1.904 58.236 56.287 0.075 0.000 0.942 125 K CB -1.188 31.349 32.500 0.062 0.000 0.722 125 K HN 0.314 nan 8.250 nan 0.000 0.444 126 Q N -2.229 117.624 119.800 0.089 0.000 2.135 126 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 126 Q C 1.779 177.878 176.000 0.165 0.000 0.981 126 Q CA 1.776 57.626 55.803 0.078 0.000 0.856 126 Q CB -0.155 28.586 28.738 0.006 0.000 0.902 126 Q HN 0.726 nan 8.270 nan 0.000 0.425 127 Y N -0.052 120.282 120.300 0.056 0.000 2.744 127 Y HA 0.298 4.848 4.550 0.000 0.000 0.150 127 Y C -0.100 175.826 175.900 0.044 0.000 0.892 127 Y CA -0.409 57.726 58.100 0.059 0.000 1.598 127 Y CB 0.163 38.684 38.460 0.101 0.000 1.096 127 Y HN -0.038 nan 8.280 nan 0.000 0.405 128 N N 0.673 119.315 118.700 -0.096 0.000 2.287 128 N HA 0.143 4.883 4.740 0.000 0.000 0.289 128 N C -0.151 175.244 175.510 -0.191 0.000 1.066 128 N CA -0.228 52.686 53.050 -0.228 0.000 0.841 128 N CB 1.189 39.414 38.487 -0.436 0.000 1.599 128 N HN 0.413 nan 8.380 nan 0.000 0.476 129 D N 1.204 121.549 120.400 -0.092 0.000 2.203 129 D HA -0.190 4.450 4.640 0.000 0.000 0.199 129 D C 0.132 176.378 176.300 -0.090 0.000 0.997 129 D CA 1.330 55.293 54.000 -0.062 0.000 0.863 129 D CB 0.341 41.119 40.800 -0.036 0.000 0.928 129 D HN 0.658 nan 8.370 nan 0.000 0.458 130 D N -0.975 119.346 120.400 -0.132 0.000 2.349 130 D HA -0.022 4.618 4.640 0.000 0.000 0.215 130 D C 1.515 177.722 176.300 -0.155 0.000 1.016 130 D CA 0.427 54.355 54.000 -0.120 0.000 0.870 130 D CB 0.298 41.035 40.800 -0.105 0.000 0.917 130 D HN -0.037 nan 8.370 nan 0.000 0.524 131 K N -0.198 120.047 120.400 -0.259 0.000 2.352 131 K HA 0.139 4.459 4.320 0.000 0.000 0.194 131 K C 0.215 176.738 176.600 -0.129 0.000 1.038 131 K CA 0.025 56.146 56.287 -0.277 0.000 1.023 131 K CB 1.134 33.189 32.500 -0.741 0.000 0.840 131 K HN 0.140 nan 8.250 nan 0.000 0.519 132 I N 2.630 123.136 120.570 -0.106 0.000 2.342 132 I HA 0.185 4.355 4.170 0.000 0.000 0.291 132 I C 0.236 176.310 176.117 -0.071 0.000 1.010 132 I CA -0.538 60.714 61.300 -0.080 0.000 1.308 132 I CB 0.822 38.793 38.000 -0.048 0.000 1.400 132 I HN -0.205 nan 8.210 nan 0.000 0.488 133 K N 7.029 127.380 120.400 -0.080 0.000 2.385 133 K HA 0.748 5.068 4.320 0.000 0.000 0.248 133 K C -0.415 176.160 176.600 -0.042 0.000 0.955 133 K CA -0.607 55.651 56.287 -0.049 0.000 0.816 133 K CB 3.204 35.677 32.500 -0.045 0.000 1.250 133 K HN 0.657 nan 8.250 nan 0.000 0.434 134 I N -3.267 117.309 120.570 0.009 0.000 3.466 134 I HA 0.751 4.921 4.170 0.000 0.000 0.311 134 I C 0.199 176.351 176.117 0.059 0.000 1.155 134 I CA -1.127 60.213 61.300 0.067 0.000 0.959 134 I CB 1.882 39.988 38.000 0.176 0.000 1.332 134 I HN 0.520 nan 8.210 nan 0.000 0.483 135 G N -0.139 108.711 108.800 0.083 0.000 2.795 135 G HA2 0.645 4.605 3.960 0.000 0.000 0.267 135 G HA3 0.645 4.605 3.960 0.000 0.000 0.267 135 G C -0.956 173.985 174.900 0.069 0.000 1.362 135 G CA -0.393 44.730 45.100 0.038 0.000 1.048 135 G HN 0.906 nan 8.290 nan 0.000 0.547 136 K N -0.195 120.232 120.400 0.045 0.000 2.266 136 K HA 0.533 4.853 4.320 0.000 0.000 0.274 136 K C -0.302 176.346 176.600 0.079 0.000 1.090 136 K CA -0.948 55.387 56.287 0.080 0.000 0.925 136 K CB 0.127 32.669 32.500 0.070 0.000 1.225 136 K HN 0.502 nan 8.250 nan 0.000 0.458 137 F N 1.900 121.828 119.950 -0.035 0.000 2.604 137 F HA 0.229 4.756 4.527 0.000 0.000 0.390 137 F C 1.665 177.441 175.800 -0.040 0.000 1.053 137 F CA 2.047 59.992 58.000 -0.092 0.000 1.256 137 F CB 0.477 39.411 39.000 -0.108 0.000 0.996 137 F HN 0.977 nan 8.300 nan 0.000 0.564 138 G N 2.908 111.580 108.800 -0.214 0.000 2.196 138 G HA2 -0.385 3.575 3.960 0.000 0.000 0.268 138 G HA3 -0.385 3.575 3.960 0.000 0.000 0.268 138 G C 0.026 174.950 174.900 0.040 0.000 0.975 138 G CA 0.490 45.584 45.100 -0.011 0.000 0.648 138 G HN 0.702 nan 8.290 nan 0.000 0.538 139 N N -0.823 117.901 118.700 0.041 0.000 2.495 139 N HA 0.489 5.229 4.740 0.000 0.000 0.280 139 N C -0.158 175.399 175.510 0.079 0.000 1.168 139 N CA -0.642 52.454 53.050 0.077 0.000 0.978 139 N CB 0.460 38.997 38.487 0.083 0.000 1.191 139 N HN 0.309 nan 8.380 nan 0.000 0.497 140 Y N 1.274 121.583 120.300 0.015 0.000 2.496 140 Y HA 0.233 4.783 4.550 -0.000 0.000 0.334 140 Y C -0.297 175.613 175.900 0.016 0.000 1.080 140 Y CA 0.059 58.169 58.100 0.016 0.000 1.355 140 Y CB 0.221 38.691 38.460 0.016 0.000 1.193 140 Y HN 0.371 nan 8.280 nan 0.000 0.523 141 M N 4.891 124.138 119.600 -0.588 0.000 2.724 141 M HA 0.303 4.783 4.480 0.000 0.000 0.310 141 M C -1.137 174.827 176.300 -0.560 0.000 1.217 141 M CA -0.909 54.167 55.300 -0.375 0.000 0.894 141 M CB 2.043 34.529 32.600 -0.190 0.000 1.719 141 M HN 0.715 nan 8.290 nan 0.000 0.479 142 N N 1.155 119.735 118.700 -0.200 0.000 2.504 142 N HA 0.532 5.272 4.740 0.000 0.000 0.280 142 N C -1.948 173.536 175.510 -0.043 0.000 1.052 142 N CA -0.311 52.678 53.050 -0.101 0.000 0.887 142 N CB 1.097 39.610 38.487 0.042 0.000 1.323 142 N HN 0.506 nan 8.380 nan 0.000 0.509 143 I N 1.483 122.034 120.570 -0.031 0.000 2.362 143 I HA 0.333 4.503 4.170 0.000 0.000 0.289 143 I C -0.698 175.430 176.117 0.019 0.000 0.994 143 I CA -0.870 60.431 61.300 0.000 0.000 1.158 143 I CB 1.646 39.660 38.000 0.024 0.000 1.315 143 I HN 0.320 nan 8.210 nan 0.000 0.451 144 D N 6.610 127.017 120.400 0.013 0.000 2.456 144 D HA 0.290 4.930 4.640 0.000 0.000 0.219 144 D C -0.322 175.986 176.300 0.015 0.000 1.126 144 D CA -0.032 53.977 54.000 0.016 0.000 0.890 144 D CB 1.813 42.619 40.800 0.011 0.000 1.025 144 D HN 0.074 nan 8.370 nan 0.000 0.511 145 V N 2.170 122.101 119.914 0.028 0.000 2.472 145 V HA 0.315 4.435 4.120 0.000 0.000 0.290 145 V C 0.693 176.801 176.094 0.022 0.000 1.037 145 V CA -0.418 61.900 62.300 0.029 0.000 0.908 145 V CB 1.902 33.764 31.823 0.064 0.000 0.985 145 V HN 0.381 nan 8.190 nan 0.000 0.454 146 T N 4.764 119.326 114.554 0.013 0.000 3.029 146 T HA 0.268 4.618 4.350 0.000 0.000 0.346 146 T C 0.143 174.851 174.700 0.013 0.000 1.211 146 T CA -0.402 61.705 62.100 0.010 0.000 1.009 146 T CB -0.404 68.465 68.868 0.003 0.000 1.084 146 T HN 0.581 nan 8.240 nan 0.000 0.536 147 N N 3.162 121.871 118.700 0.016 0.000 2.497 147 N HA 0.033 4.773 4.740 0.000 0.000 0.268 147 N C -0.442 175.072 175.510 0.005 0.000 1.171 147 N CA -0.005 53.053 53.050 0.014 0.000 0.948 147 N CB 1.004 39.502 38.487 0.018 0.000 1.069 147 N HN 0.516 nan 8.380 nan 0.000 0.460 148 D N 1.939 122.337 120.400 -0.003 0.000 2.505 148 D HA 0.396 5.036 4.640 0.000 0.000 0.242 148 D C 0.708 176.986 176.300 -0.037 0.000 1.136 148 D CA -0.342 53.654 54.000 -0.006 0.000 0.954 148 D CB -0.183 40.631 40.800 0.022 0.000 1.002 148 D HN 0.775 nan 8.370 nan 0.000 0.512 149 G N 3.572 112.358 108.800 -0.023 0.000 3.400 149 G HA2 -0.062 3.898 3.960 0.000 0.000 0.111 149 G HA3 -0.062 3.898 3.960 0.000 0.000 0.111 149 G C -1.913 172.984 174.900 -0.006 0.000 2.370 149 G CA -0.446 44.637 45.100 -0.028 0.000 1.153 149 G HN 0.500 nan 8.290 nan 0.000 0.329 150 P HA 0.706 nan 4.420 nan 0.000 0.278 150 P C -1.044 176.264 177.300 0.014 0.000 1.266 150 P CA -0.529 62.572 63.100 0.002 0.000 0.807 150 P CB 1.857 33.563 31.700 0.011 0.000 1.094 151 V N 0.505 120.423 119.914 0.007 0.000 2.409 151 V HA 0.357 4.477 4.120 0.000 0.000 0.290 151 V C -0.476 175.642 176.094 0.040 0.000 1.017 151 V CA -0.417 61.916 62.300 0.054 0.000 0.841 151 V CB 1.524 33.366 31.823 0.031 0.000 1.003 151 V HN 0.625 nan 8.190 nan 0.000 0.426 152 T N 6.217 120.802 114.554 0.052 0.000 2.792 152 T HA 0.676 5.026 4.350 0.000 0.000 0.280 152 T C -0.580 174.149 174.700 0.049 0.000 0.990 152 T CA -0.415 61.714 62.100 0.049 0.000 0.960 152 T CB 1.559 70.450 68.868 0.038 0.000 0.939 152 T HN 0.261 nan 8.240 nan 0.000 0.439 153 I N 3.272 123.880 120.570 0.063 0.000 2.498 153 I HA 0.408 4.578 4.170 0.000 0.000 0.290 153 I C -0.937 175.253 176.117 0.121 0.000 1.032 153 I CA -1.316 60.019 61.300 0.058 0.000 1.073 153 I CB 1.762 39.773 38.000 0.018 0.000 1.251 153 I HN 0.696 nan 8.210 nan 0.000 0.426 154 Y N 7.029 127.321 120.300 -0.012 0.000 2.393 154 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 154 Y C -0.978 174.926 175.900 0.006 0.000 0.988 154 Y CA -0.706 57.390 58.100 -0.006 0.000 1.078 154 Y CB 1.504 39.948 38.460 -0.026 0.000 1.203 154 Y HN 0.431 nan 8.280 nan 0.000 0.453 155 I N 5.133 125.265 120.570 -0.731 0.000 2.686 155 I HA 0.271 4.442 4.170 0.000 0.000 0.295 155 I C -1.580 174.108 176.117 -0.714 0.000 1.114 155 I CA -0.871 60.117 61.300 -0.520 0.000 1.038 155 I CB 2.283 40.190 38.000 -0.155 0.000 1.238 155 I HN 0.534 nan 8.210 nan 0.000 0.420 156 D N 3.247 123.401 120.400 -0.410 0.000 2.389 156 D HA 0.158 4.798 4.640 0.000 0.000 0.256 156 D C 1.068 177.275 176.300 -0.155 0.000 1.239 156 D CA -0.284 53.562 54.000 -0.257 0.000 0.925 156 D CB 1.452 42.181 40.800 -0.119 0.000 1.145 156 D HN 0.686 nan 8.370 nan 0.000 0.542 157 T N 0.540 114.995 114.554 -0.165 0.000 2.802 157 T HA -0.258 4.092 4.350 0.000 0.000 0.269 157 T C 1.296 175.940 174.700 -0.093 0.000 1.062 157 T CA 1.088 63.078 62.100 -0.183 0.000 1.133 157 T CB -0.344 68.456 68.868 -0.114 0.000 0.852 157 T HN 0.384 nan 8.240 nan 0.000 0.485 158 H N 1.944 120.960 119.070 -0.089 0.000 2.574 158 H HA 0.280 4.836 4.556 0.000 0.000 0.277 158 H C -0.001 175.275 175.328 -0.086 0.000 1.058 158 H CA -0.219 55.774 56.048 -0.091 0.000 1.171 158 H CB -0.446 29.274 29.762 -0.070 0.000 1.304 158 H HN 0.626 nan 8.280 nan 0.000 0.620 159 D N 0.000 120.393 120.400 -0.011 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 159 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683