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_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNXXK TWDKNVKDLN YELLIVSQFT LFGNTKXGNK 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.402 55.300 0.170 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 R N 0.970 121.516 120.500 0.077 0.000 2.575 2 R HA 0.903 5.243 4.340 0.000 0.000 0.293 2 R C -1.690 174.575 176.300 -0.057 0.000 0.983 2 R CA -0.896 55.113 56.100 -0.152 0.000 0.887 2 R CB 2.438 32.520 30.300 -0.363 0.000 1.184 2 R HN 1.173 nan 8.270 nan 0.000 0.445 3 V N 3.956 123.796 119.914 -0.124 0.000 2.638 3 V HA 0.479 4.599 4.120 0.000 0.000 0.306 3 V C -1.109 175.011 176.094 0.042 0.000 1.052 3 V CA -0.646 61.663 62.300 0.016 0.000 0.885 3 V CB 2.256 34.108 31.823 0.049 0.000 0.999 3 V HN 0.472 nan 8.190 nan 0.000 0.424 4 V N 8.128 128.151 119.914 0.182 0.000 2.370 4 V HA 0.520 4.640 4.120 0.000 0.000 0.283 4 V C 0.010 176.248 176.094 0.240 0.000 1.023 4 V CA -0.344 62.096 62.300 0.232 0.000 0.857 4 V CB 1.420 33.377 31.823 0.224 0.000 0.985 4 V HN 0.698 nan 8.190 nan 0.000 0.443 5 I N 4.975 125.638 120.570 0.156 0.000 2.377 5 I HA 0.456 4.626 4.170 0.000 0.000 0.293 5 I C -0.321 175.854 176.117 0.097 0.000 0.987 5 I CA -0.489 60.876 61.300 0.108 0.000 1.185 5 I CB 1.623 39.660 38.000 0.060 0.000 1.341 5 I HN 0.452 nan 8.210 nan 0.000 0.455 6 Q N 5.981 125.832 119.800 0.086 0.000 2.325 6 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 6 Q C -0.642 175.364 176.000 0.010 0.000 1.020 6 Q CA -0.740 55.102 55.803 0.066 0.000 0.785 6 Q CB 2.888 31.703 28.738 0.130 0.000 1.259 6 Q HN 0.545 nan 8.270 nan 0.000 0.452 7 R N 1.506 121.975 120.500 -0.053 0.000 2.442 7 R HA 0.362 4.702 4.340 0.000 0.000 0.291 7 R C -0.164 176.135 176.300 -0.002 0.000 1.069 7 R CA -0.071 55.964 56.100 -0.107 0.000 1.022 7 R CB 0.443 30.552 30.300 -0.318 0.000 0.976 7 R HN 0.468 nan 8.270 nan 0.000 0.443 8 V N 1.324 121.285 119.914 0.078 0.000 3.007 8 V HA 0.411 4.531 4.120 0.000 0.000 0.311 8 V C 0.184 176.311 176.094 0.054 0.000 1.120 8 V CA -0.946 61.387 62.300 0.055 0.000 0.980 8 V CB 2.373 34.213 31.823 0.028 0.000 1.033 8 V HN 0.706 nan 8.190 nan 0.000 0.429 9 K N 1.761 122.171 120.400 0.016 0.000 2.243 9 K HA 0.421 4.741 4.320 0.000 0.000 0.201 9 K C 0.689 177.255 176.600 -0.056 0.000 1.051 9 K CA 1.208 57.482 56.287 -0.021 0.000 0.970 9 K CB 0.529 33.024 32.500 -0.007 0.000 0.755 9 K HN 1.215 nan 8.250 nan 0.000 0.465 10 G N -0.530 108.250 108.800 -0.034 0.000 2.489 10 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 10 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 10 G C -1.899 172.985 174.900 -0.026 0.000 1.487 10 G CA -0.208 44.868 45.100 -0.041 0.000 0.795 10 G HN 0.148 nan 8.290 nan 0.000 0.513 11 A N -0.228 122.572 122.820 -0.033 0.000 2.549 11 A HA 0.846 5.166 4.320 0.000 0.000 0.297 11 A C -1.139 176.427 177.584 -0.029 0.000 1.061 11 A CA -0.585 51.435 52.037 -0.029 0.000 0.690 11 A CB 1.325 20.299 19.000 -0.045 0.000 1.287 11 A HN 1.015 nan 8.150 nan 0.000 0.402 12 I N 2.483 123.040 120.570 -0.021 0.000 2.583 12 I HA 0.232 4.402 4.170 0.000 0.000 0.276 12 I C -0.817 175.292 176.117 -0.014 0.000 1.089 12 I CA -0.143 61.147 61.300 -0.016 0.000 1.103 12 I CB 1.284 39.279 38.000 -0.009 0.000 1.209 12 I HN 0.598 nan 8.210 nan 0.000 0.484 13 L N 5.327 126.537 121.223 -0.022 0.000 2.331 13 L HA 0.445 4.785 4.340 0.000 0.000 0.278 13 L C -0.065 176.800 176.870 -0.009 0.000 1.106 13 L CA 0.573 55.399 54.840 -0.023 0.000 0.824 13 L CB 0.835 42.874 42.059 -0.033 0.000 1.142 13 L HN 0.549 nan 8.230 nan 0.000 0.443 14 S N 3.415 119.113 115.700 -0.004 0.000 2.667 14 S HA 0.817 5.287 4.470 0.000 0.000 0.292 14 S C -0.779 173.841 174.600 0.033 0.000 1.126 14 S CA -0.598 57.613 58.200 0.018 0.000 0.881 14 S CB 2.136 65.354 63.200 0.030 0.000 1.132 14 S HN 0.566 nan 8.310 nan 0.000 0.492 28 E N 4.578 124.802 120.200 0.040 0.000 2.199 28 E HA 0.586 4.936 4.350 0.000 0.000 0.269 28 E C -0.617 175.999 176.600 0.026 0.000 0.899 28 E CA -0.954 55.464 56.400 0.030 0.000 0.772 28 E CB 2.540 32.257 29.700 0.027 0.000 1.155 28 E HN 0.503 nan 8.360 nan 0.000 0.408 29 I N 4.378 124.959 120.570 0.019 0.000 2.556 29 I HA 0.026 4.196 4.170 0.000 0.000 0.284 29 I C 1.149 177.273 176.117 0.013 0.000 1.114 29 I CA 0.087 61.394 61.300 0.013 0.000 1.418 29 I CB 0.514 38.518 38.000 0.007 0.000 1.394 29 I HN 0.731 nan 8.210 nan 0.000 0.552 30 I N 1.548 122.125 120.570 0.012 0.000 4.327 30 I HA 0.344 4.514 4.170 0.000 0.000 0.331 30 I C 0.304 176.425 176.117 0.008 0.000 1.348 30 I CA 0.107 61.415 61.300 0.014 0.000 1.152 30 I CB 0.931 38.945 38.000 0.022 0.000 1.151 30 I HN 0.481 nan 8.210 nan 0.000 0.410 31 S N 0.949 116.648 115.700 -0.000 0.000 2.570 31 S HA 0.430 4.900 4.470 0.000 0.000 0.286 31 S C -1.426 173.163 174.600 -0.018 0.000 1.143 31 S CA -0.406 57.789 58.200 -0.009 0.000 0.921 31 S CB 1.476 64.672 63.200 -0.008 0.000 1.108 31 S HN 0.517 nan 8.310 nan 0.000 0.456 32 E N 4.093 124.279 120.200 -0.023 0.000 2.352 32 E HA 0.696 5.046 4.350 0.000 0.000 0.280 32 E C -1.362 175.217 176.600 -0.035 0.000 0.930 32 E CA -0.876 55.508 56.400 -0.027 0.000 0.765 32 E CB 1.517 31.204 29.700 -0.021 0.000 1.219 32 E HN 0.765 nan 8.360 nan 0.000 0.434 33 I N -0.898 119.647 120.570 -0.041 0.000 2.865 33 I HA 0.778 4.948 4.170 0.000 0.000 0.302 33 I C -0.073 176.009 176.117 -0.059 0.000 1.140 33 I CA -0.746 60.524 61.300 -0.049 0.000 1.021 33 I CB 1.492 39.461 38.000 -0.051 0.000 1.233 33 I HN 0.624 nan 8.210 nan 0.000 0.427 34 K N 3.713 124.066 120.400 -0.079 0.000 2.958 34 K HA 0.432 4.752 4.320 0.000 0.000 0.304 34 K C 0.114 176.605 176.600 -0.182 0.000 0.995 34 K CA 0.180 56.401 56.287 -0.110 0.000 1.492 34 K CB -0.929 31.508 32.500 -0.106 0.000 1.842 34 K HN 0.832 nan 8.250 nan 0.000 0.725 35 N N -0.270 118.223 118.700 -0.345 0.000 2.395 35 N HA 0.434 5.174 4.740 0.000 0.000 0.246 35 N C 0.453 175.619 175.510 -0.573 0.000 1.246 35 N CA 1.238 53.927 53.050 -0.603 0.000 0.879 35 N CB 0.922 38.610 38.487 -1.331 0.000 1.098 35 N HN 1.029 nan 8.380 nan 0.000 0.444 36 G N -0.461 108.243 108.800 -0.160 0.000 2.332 36 G HA2 0.150 4.110 3.960 0.000 0.000 0.265 36 G HA3 0.150 4.110 3.960 0.000 0.000 0.265 36 G C -1.818 173.321 174.900 0.397 0.000 1.329 36 G CA -0.937 44.286 45.100 0.205 0.000 0.949 36 G HN 0.399 nan 8.290 nan 0.000 0.476 37 L N 0.537 121.936 121.223 0.293 0.000 2.334 37 L HA 0.749 5.089 4.340 0.000 0.000 0.273 37 L C -0.171 176.713 176.870 0.023 0.000 1.013 37 L CA -0.949 53.988 54.840 0.162 0.000 0.816 37 L CB 2.116 44.275 42.059 0.167 0.000 1.278 37 L HN 0.591 nan 8.230 nan 0.000 0.431 38 I N 1.548 122.097 120.570 -0.036 0.000 2.362 38 I HA 0.369 4.539 4.170 0.000 0.000 0.289 38 I C -1.103 174.885 176.117 -0.215 0.000 0.994 38 I CA -0.276 60.920 61.300 -0.174 0.000 1.158 38 I CB 1.101 38.961 38.000 -0.233 0.000 1.315 38 I HN 0.629 nan 8.210 nan 0.000 0.451 39 C N 7.500 126.643 119.300 -0.263 0.000 2.293 39 C HA 0.437 4.897 4.460 0.000 0.000 0.323 39 C C -0.293 174.583 174.990 -0.191 0.000 1.240 39 C CA -0.659 58.276 59.018 -0.139 0.000 1.497 39 C CB -0.272 27.434 27.740 -0.056 0.000 2.171 39 C HN 0.528 nan 8.230 nan 0.000 0.465 40 F N 3.754 123.726 119.950 0.036 0.000 2.413 40 F HA 0.412 4.939 4.527 0.000 0.000 0.359 40 F C 0.260 176.102 175.800 0.069 0.000 1.122 40 F CA -0.419 57.602 58.000 0.035 0.000 1.160 40 F CB 0.458 39.461 39.000 0.005 0.000 1.146 40 F HN 0.325 nan 8.300 nan 0.000 0.514 41 L N 3.909 125.285 121.223 0.256 0.000 2.272 41 L HA 0.666 5.006 4.340 0.000 0.000 0.289 41 L C 0.090 177.136 176.870 0.294 0.000 1.032 41 L CA -0.477 54.526 54.840 0.271 0.000 0.810 41 L CB 1.092 43.355 42.059 0.340 0.000 1.205 41 L HN 0.573 nan 8.230 nan 0.000 0.422 42 G N 5.435 114.409 108.800 0.290 0.000 2.415 42 G HA2 0.588 4.548 3.960 0.000 0.000 0.317 42 G HA3 0.588 4.548 3.960 0.000 0.000 0.317 42 G C -0.492 174.860 174.900 0.753 0.000 1.152 42 G CA -0.060 45.305 45.100 0.442 0.000 0.956 42 G HN 0.856 nan 8.290 nan 0.000 0.458 43 I N 2.844 123.776 120.570 0.604 0.000 2.352 43 I HA 0.537 4.707 4.170 0.000 0.000 0.290 43 I C 0.317 176.466 176.117 0.054 0.000 1.036 43 I CA -1.184 60.368 61.300 0.420 0.000 1.336 43 I CB 0.370 38.623 38.000 0.423 0.000 1.407 43 I HN 0.778 nan 8.210 nan 0.000 0.497 44 H N 5.307 124.244 119.070 -0.223 0.000 2.562 44 H HA 0.491 5.047 4.556 0.000 0.000 0.352 44 H C 1.357 176.491 175.328 -0.324 0.000 1.125 44 H CA 0.581 56.238 56.048 -0.652 0.000 1.379 44 H CB 1.693 31.241 29.762 -0.357 0.000 1.464 44 H HN 0.850 nan 8.280 nan 0.000 0.563 45 K N 2.864 122.997 120.400 -0.445 0.000 2.044 45 K HA -0.221 4.100 4.320 0.000 0.000 0.210 45 K C 1.685 178.322 176.600 0.061 0.000 1.049 45 K CA 1.845 58.033 56.287 -0.164 0.000 0.927 45 K CB -1.744 30.625 32.500 -0.218 0.000 0.713 45 K HN 0.858 nan 8.250 nan 0.000 0.443 46 N N 2.158 121.098 118.700 0.402 0.000 2.375 46 N HA 0.160 4.900 4.740 0.000 0.000 0.220 46 N C -0.087 175.477 175.510 0.090 0.000 1.170 46 N CA 0.124 53.274 53.050 0.168 0.000 0.833 46 N CB -0.252 38.292 38.487 0.096 0.000 1.069 46 N HN 0.546 nan 8.380 nan 0.000 0.479 47 D N 0.582 121.008 120.400 0.043 0.000 2.390 47 D HA 0.188 4.828 4.640 0.000 0.000 0.249 47 D C 0.961 177.241 176.300 -0.034 0.000 1.144 47 D CA 0.382 54.371 54.000 -0.017 0.000 0.880 47 D CB 1.469 42.174 40.800 -0.159 0.000 1.182 47 D HN 0.534 nan 8.370 nan 0.000 0.451 48 T N -0.074 114.561 114.554 0.136 0.000 2.936 48 T HA 0.128 4.479 4.350 0.000 0.000 0.282 48 T C 1.017 175.993 174.700 0.461 0.000 1.003 48 T CA -0.897 61.346 62.100 0.237 0.000 1.005 48 T CB 0.939 69.910 68.868 0.173 0.000 1.097 48 T HN 0.561 nan 8.240 nan 0.000 0.532 49 W N 1.187 122.669 121.300 0.305 0.000 2.595 49 W HA 0.021 4.681 4.660 0.000 0.000 0.257 49 W C 1.860 178.472 176.519 0.154 0.000 1.267 49 W CA 1.275 58.778 57.345 0.264 0.000 1.300 49 W CB -0.421 29.131 29.460 0.152 0.000 1.120 49 W HN 1.033 nan 8.180 nan 0.000 0.618 50 E N 0.810 121.088 120.200 0.129 0.000 2.152 50 E HA -0.216 4.134 4.350 0.000 0.000 0.192 50 E C 1.408 177.988 176.600 -0.033 0.000 0.983 50 E CA 1.638 58.040 56.400 0.003 0.000 0.818 50 E CB -0.927 28.812 29.700 0.065 0.000 0.758 50 E HN 0.255 nan 8.360 nan 0.000 0.467 51 D N 0.272 120.702 120.400 0.050 0.000 2.104 51 D HA -0.105 4.535 4.640 0.000 0.000 0.194 51 D C 2.344 178.646 176.300 0.003 0.000 0.994 51 D CA 1.812 55.852 54.000 0.067 0.000 0.830 51 D CB -0.447 40.441 40.800 0.146 0.000 0.959 51 D HN 0.472 nan 8.370 nan 0.000 0.452 52 A N 1.198 123.958 122.820 -0.100 0.000 1.883 52 A HA -0.170 4.150 4.320 0.000 0.000 0.217 52 A C 2.491 179.741 177.584 -0.556 0.000 1.186 52 A CA 1.092 52.890 52.037 -0.399 0.000 0.624 52 A CB -0.932 17.507 19.000 -0.934 0.000 0.822 52 A HN 0.204 nan 8.150 nan 0.000 0.444 53 L N -2.271 118.541 121.223 -0.685 0.000 2.042 53 L HA -0.245 4.095 4.340 0.000 0.000 0.210 53 L C 2.612 179.322 176.870 -0.267 0.000 1.076 53 L CA 2.093 56.623 54.840 -0.517 0.000 0.749 53 L CB -0.696 41.122 42.059 -0.402 0.000 0.893 53 L HN 0.605 nan 8.230 nan 0.000 0.432 54 Y N 0.674 120.828 120.300 -0.244 0.000 2.097 54 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 54 Y C 2.553 178.365 175.900 -0.147 0.000 1.152 54 Y CA 1.599 59.606 58.100 -0.155 0.000 1.136 54 Y CB -0.066 38.332 38.460 -0.102 0.000 0.975 54 Y HN -0.023 nan 8.280 nan 0.000 0.498 55 I N 0.575 121.118 120.570 -0.045 0.000 2.118 55 I HA -0.370 3.800 4.170 0.000 0.000 0.241 55 I C 2.479 178.485 176.117 -0.184 0.000 1.070 55 I CA 1.841 63.096 61.300 -0.076 0.000 1.327 55 I CB -1.455 36.555 38.000 0.017 0.000 1.034 55 I HN 0.362 nan 8.210 nan 0.000 0.405 56 I N 0.610 120.965 120.570 -0.359 0.000 2.163 56 I HA -0.354 3.816 4.170 0.000 0.000 0.243 56 I C 3.196 179.114 176.117 -0.330 0.000 1.085 56 I CA 1.916 62.871 61.300 -0.575 0.000 1.347 56 I CB -1.040 36.428 38.000 -0.888 0.000 1.044 56 I HN 0.238 nan 8.210 nan 0.000 0.408 57 R N 1.430 121.741 120.500 -0.315 0.000 2.113 57 R HA -0.226 4.114 4.340 0.000 0.000 0.244 57 R C 2.153 178.310 176.300 -0.239 0.000 1.142 57 R CA 1.897 57.839 56.100 -0.264 0.000 0.953 57 R CB -1.258 28.860 30.300 -0.303 0.000 0.860 57 R HN 0.325 nan 8.270 nan 0.000 0.438 58 K N -0.180 120.037 120.400 -0.306 0.000 2.007 58 K HA 0.001 4.321 4.320 0.000 0.000 0.206 58 K C 2.410 178.965 176.600 -0.075 0.000 1.047 58 K CA 1.315 57.460 56.287 -0.237 0.000 0.937 58 K CB -1.072 31.234 32.500 -0.323 0.000 0.718 58 K HN 0.503 nan 8.250 nan 0.000 0.438 59 C N 1.186 120.488 119.300 0.004 0.000 2.403 59 C HA -0.067 4.393 4.460 0.000 0.000 0.279 59 C C 2.694 177.760 174.990 0.126 0.000 1.269 59 C CA 0.623 59.712 59.018 0.119 0.000 1.774 59 C CB -1.000 26.910 27.740 0.283 0.000 1.993 59 C HN 0.336 nan 8.230 nan 0.000 0.496 60 L N 0.253 121.522 121.223 0.076 0.000 2.446 60 L HA 0.060 4.400 4.340 0.000 0.000 0.219 60 L C 1.911 178.758 176.870 -0.038 0.000 1.116 60 L CA 0.929 55.774 54.840 0.008 0.000 0.844 60 L CB -0.369 41.666 42.059 -0.039 0.000 0.970 60 L HN 0.457 nan 8.230 nan 0.000 0.457 61 N N -0.947 117.736 118.700 -0.028 0.000 2.239 61 N HA 0.203 4.943 4.740 0.000 0.000 0.208 61 N C 0.434 175.950 175.510 0.009 0.000 1.200 61 N CA -0.100 52.932 53.050 -0.030 0.000 0.895 61 N CB 1.086 39.533 38.487 -0.066 0.000 1.085 61 N HN 0.128 nan 8.380 nan 0.000 0.500 62 L N 2.554 123.788 121.223 0.019 0.000 2.525 62 L HA 0.055 4.395 4.340 0.000 0.000 0.278 62 L C 0.424 177.365 176.870 0.118 0.000 1.218 62 L CA 0.438 55.304 54.840 0.043 0.000 0.878 62 L CB 0.229 42.302 42.059 0.024 0.000 1.127 62 L HN -0.125 nan 8.230 nan 0.000 0.492 63 R N 5.212 125.796 120.500 0.139 0.000 2.235 63 R HA 0.310 4.650 4.340 0.000 0.000 0.338 63 R C 0.180 176.665 176.300 0.307 0.000 1.087 63 R CA -0.188 56.040 56.100 0.213 0.000 0.948 63 R CB 0.554 30.965 30.300 0.185 0.000 1.099 63 R HN 0.624 nan 8.270 nan 0.000 0.483 64 L N 1.273 122.633 121.223 0.228 0.000 3.086 64 L HA 0.343 4.684 4.340 0.000 0.000 0.274 64 L C -0.356 176.300 176.870 -0.357 0.000 1.184 64 L CA -0.181 54.661 54.840 0.002 0.000 1.002 64 L CB 0.600 42.485 42.059 -0.290 0.000 1.383 64 L HN 0.517 nan 8.230 nan 0.000 0.582 65 W N 0.433 121.731 121.300 -0.003 0.000 2.736 65 W HA 0.366 5.026 4.660 0.000 0.000 0.335 65 W C -0.120 176.327 176.519 -0.119 0.000 1.059 65 W CA -0.710 56.595 57.345 -0.066 0.000 1.226 65 W CB 1.540 31.008 29.460 0.014 0.000 1.416 65 W HN -0.087 nan 8.180 nan 0.000 0.505 66 N N 1.736 120.451 118.700 0.026 0.000 2.332 66 N HA 0.253 4.993 4.740 0.000 0.000 0.282 66 N C -0.266 175.261 175.510 0.029 0.000 1.288 66 N CA 0.192 53.214 53.050 -0.046 0.000 0.949 66 N CB 0.354 38.767 38.487 -0.124 0.000 1.108 66 N HN 0.396 nan 8.380 nan 0.000 0.542 71 T N -1.726 112.833 114.554 0.008 0.000 2.907 71 T HA 0.590 4.940 4.350 0.000 0.000 0.284 71 T C 0.191 174.925 174.700 0.056 0.000 1.004 71 T CA 0.638 62.685 62.100 -0.089 0.000 1.063 71 T CB -0.041 68.776 68.868 -0.085 0.000 0.992 71 T HN 1.587 nan 8.240 nan 0.000 0.483 72 W N 1.110 122.423 121.300 0.022 0.000 5.563 72 W HA -0.163 4.497 4.660 0.000 0.000 0.396 72 W C 0.431 176.970 176.519 0.035 0.000 1.519 72 W CA 0.651 58.005 57.345 0.015 0.000 0.953 72 W CB -2.032 27.427 29.460 -0.002 0.000 2.691 72 W HN 0.920 nan 8.180 nan 0.000 1.444 73 D N 0.306 120.806 120.400 0.167 0.000 2.648 73 D HA 0.053 4.693 4.640 0.000 0.000 0.261 73 D C 1.202 177.577 176.300 0.126 0.000 1.261 73 D CA 0.922 54.998 54.000 0.128 0.000 1.011 73 D CB 0.231 41.076 40.800 0.075 0.000 1.092 73 D HN -0.204 nan 8.370 nan 0.000 0.417 74 K N 1.491 121.967 120.400 0.126 0.000 2.154 74 K HA 0.226 4.546 4.320 0.000 0.000 0.264 74 K C 0.345 177.076 176.600 0.218 0.000 1.008 74 K CA -0.466 55.883 56.287 0.103 0.000 0.937 74 K CB 1.046 33.557 32.500 0.018 0.000 1.002 74 K HN 0.364 nan 8.250 nan 0.000 0.469 75 N N -0.464 118.329 118.700 0.156 0.000 2.725 75 N HA 0.057 4.797 4.740 0.000 0.000 0.312 75 N C 0.794 176.401 175.510 0.162 0.000 1.295 75 N CA -0.701 52.506 53.050 0.262 0.000 0.914 75 N CB -0.082 38.487 38.487 0.136 0.000 1.177 75 N HN 0.156 nan 8.380 nan 0.000 0.601 76 V N 0.070 120.118 119.914 0.223 0.000 2.515 76 V HA -0.088 4.032 4.120 0.000 0.000 0.250 76 V C 2.055 178.039 176.094 -0.183 0.000 1.058 76 V CA 1.760 64.082 62.300 0.037 0.000 1.064 76 V CB -0.668 31.314 31.823 0.265 0.000 0.675 76 V HN 0.631 nan 8.190 nan 0.000 0.461 77 K N -0.586 119.663 120.400 -0.252 0.000 2.167 77 K HA -0.091 4.229 4.320 0.000 0.000 0.203 77 K C 1.838 178.327 176.600 -0.185 0.000 1.052 77 K CA 1.325 57.395 56.287 -0.362 0.000 0.956 77 K CB -0.191 32.033 32.500 -0.460 0.000 0.735 77 K HN 0.496 nan 8.250 nan 0.000 0.451 78 D N 1.318 121.611 120.400 -0.177 0.000 2.078 78 D HA -0.155 4.485 4.640 0.000 0.000 0.193 78 D C 1.801 177.956 176.300 -0.242 0.000 0.990 78 D CA 1.142 55.047 54.000 -0.159 0.000 0.827 78 D CB -0.138 40.591 40.800 -0.119 0.000 0.975 78 D HN 0.116 nan 8.370 nan 0.000 0.451 79 L N 0.301 121.264 121.223 -0.433 0.000 2.465 79 L HA -0.040 4.301 4.340 0.000 0.000 0.224 79 L C 0.550 177.041 176.870 -0.631 0.000 1.145 79 L CA 0.208 54.629 54.840 -0.698 0.000 0.834 79 L CB -0.452 40.768 42.059 -1.399 0.000 0.944 79 L HN 0.209 nan 8.230 nan 0.000 0.451 80 N N -0.038 118.452 118.700 -0.351 0.000 2.725 80 N HA -0.214 4.526 4.740 0.000 0.000 0.256 80 N C -1.125 174.407 175.510 0.037 0.000 1.087 80 N CA 0.286 53.291 53.050 -0.075 0.000 0.690 80 N CB -0.583 37.872 38.487 -0.053 0.000 0.891 80 N HN 0.119 nan 8.380 nan 0.000 0.553 81 Y N 0.558 120.849 120.300 -0.016 0.000 2.675 81 Y HA 0.511 5.062 4.550 0.000 0.000 0.328 81 Y C 0.880 176.826 175.900 0.077 0.000 1.092 81 Y CA -0.943 57.114 58.100 -0.072 0.000 1.190 81 Y CB 0.783 39.066 38.460 -0.295 0.000 1.350 81 Y HN 0.130 nan 8.280 nan 0.000 0.525 82 E N 0.357 120.669 120.200 0.186 0.000 2.227 82 E HA 0.607 4.957 4.350 0.000 0.000 0.268 82 E C -1.520 175.152 176.600 0.120 0.000 0.990 82 E CA -0.683 55.784 56.400 0.113 0.000 0.856 82 E CB 1.489 31.194 29.700 0.008 0.000 1.159 82 E HN 0.226 nan 8.360 nan 0.000 0.401 83 L N 1.655 122.918 121.223 0.067 0.000 2.362 83 L HA 0.449 4.789 4.340 0.000 0.000 0.271 83 L C -1.269 175.541 176.870 -0.101 0.000 1.002 83 L CA -0.757 54.075 54.840 -0.014 0.000 0.818 83 L CB 1.277 43.291 42.059 -0.075 0.000 1.298 83 L HN 0.338 nan 8.230 nan 0.000 0.420 84 L N 4.099 125.245 121.223 -0.128 0.000 2.319 84 L HA 0.618 4.959 4.340 0.000 0.000 0.281 84 L C -1.062 175.685 176.870 -0.205 0.000 1.005 84 L CA -0.220 54.529 54.840 -0.151 0.000 0.828 84 L CB 0.950 42.929 42.059 -0.134 0.000 1.227 84 L HN 0.290 nan 8.230 nan 0.000 0.415 85 I N 6.403 126.863 120.570 -0.184 0.000 2.336 85 I HA 0.437 4.607 4.170 0.000 0.000 0.292 85 I C -0.311 175.820 176.117 0.023 0.000 0.991 85 I CA -0.615 60.606 61.300 -0.132 0.000 1.227 85 I CB 1.443 39.325 38.000 -0.197 0.000 1.366 85 I HN 0.265 nan 8.210 nan 0.000 0.466 86 V N 4.905 124.809 119.914 -0.017 0.000 2.483 86 V HA 0.252 4.372 4.120 0.000 0.000 0.297 86 V C 0.349 176.479 176.094 0.060 0.000 1.027 86 V CA -0.672 61.622 62.300 -0.009 0.000 0.855 86 V CB 2.063 33.793 31.823 -0.154 0.000 0.995 86 V HN 0.867 nan 8.190 nan 0.000 0.424 87 S N 3.937 119.581 115.700 -0.093 0.000 2.533 87 S HA 0.309 4.779 4.470 0.000 0.000 0.282 87 S C -0.331 174.220 174.600 -0.082 0.000 1.304 87 S CA 0.055 58.154 58.200 -0.167 0.000 1.063 87 S CB 0.467 63.212 63.200 -0.758 0.000 0.881 87 S HN 0.752 nan 8.310 nan 0.000 0.493 88 Q N 4.464 124.305 119.800 0.069 0.000 2.589 88 Q HA 0.324 4.664 4.340 0.000 0.000 0.245 88 Q C -0.196 175.847 176.000 0.072 0.000 0.931 88 Q CA -0.549 55.278 55.803 0.041 0.000 0.730 88 Q CB 0.298 29.101 28.738 0.109 0.000 1.315 88 Q HN 0.754 nan 8.270 nan 0.000 0.469 89 F N 0.749 120.705 119.950 0.011 0.000 2.615 89 F HA 0.163 4.690 4.527 0.000 0.000 0.297 89 F C 1.449 177.342 175.800 0.154 0.000 1.124 89 F CA 0.833 58.905 58.000 0.120 0.000 1.451 89 F CB -0.322 38.685 39.000 0.012 0.000 1.103 89 F HN 0.435 nan 8.300 nan 0.000 0.569 90 T N -1.043 113.014 114.554 -0.828 0.000 3.051 90 T HA -0.055 4.295 4.350 0.000 0.000 0.269 90 T C 1.792 176.454 174.700 -0.063 0.000 1.127 90 T CA 0.974 62.793 62.100 -0.468 0.000 1.107 90 T CB -0.818 67.735 68.868 -0.524 0.000 0.898 90 T HN 0.490 nan 8.240 nan 0.000 0.517 91 L N -0.611 120.557 121.223 -0.092 0.000 2.042 91 L HA 0.001 4.341 4.340 0.000 0.000 0.210 91 L C 1.749 178.513 176.870 -0.177 0.000 1.076 91 L CA 1.451 56.202 54.840 -0.149 0.000 0.749 91 L CB -0.681 41.241 42.059 -0.228 0.000 0.893 91 L HN 0.266 nan 8.230 nan 0.000 0.432 92 F N 0.327 120.383 119.950 0.177 0.000 2.695 92 F HA 0.133 4.660 4.527 0.000 0.000 0.301 92 F C 1.531 177.482 175.800 0.251 0.000 1.182 92 F CA -0.321 57.805 58.000 0.210 0.000 1.412 92 F CB -0.680 38.444 39.000 0.207 0.000 1.056 92 F HN -0.104 nan 8.300 nan 0.000 0.522 93 G N 1.060 110.060 108.800 0.332 0.000 2.530 93 G HA2 0.003 3.963 3.960 0.000 0.000 0.313 93 G HA3 0.003 3.963 3.960 0.000 0.000 0.313 93 G C -0.095 174.761 174.900 -0.074 0.000 0.971 93 G CA -0.517 44.633 45.100 0.084 0.000 1.237 93 G HN 0.112 nan 8.290 nan 0.000 0.446 94 N N 1.711 120.355 118.700 -0.094 0.000 2.468 94 N HA 0.032 4.772 4.740 0.000 0.000 0.265 94 N C 1.333 176.770 175.510 -0.123 0.000 1.199 94 N CA 0.533 53.541 53.050 -0.069 0.000 0.928 94 N CB 1.174 39.641 38.487 -0.034 0.000 1.059 94 N HN 0.382 nan 8.380 nan 0.000 0.467 95 T N -1.078 113.426 114.554 -0.083 0.000 3.003 95 T HA 0.262 4.612 4.350 0.000 0.000 0.261 95 T C 1.032 175.698 174.700 -0.056 0.000 1.003 95 T CA 0.218 62.269 62.100 -0.081 0.000 0.917 95 T CB -0.123 68.701 68.868 -0.074 0.000 1.084 95 T HN 0.585 nan 8.240 nan 0.000 0.522 99 N N -0.022 118.660 118.700 -0.030 0.000 2.203 99 N HA 0.389 5.129 4.740 0.000 0.000 0.207 99 N C 0.370 175.863 175.510 -0.029 0.000 1.130 99 N CA 0.714 53.746 53.050 -0.030 0.000 0.861 99 N CB 1.096 39.570 38.487 -0.021 0.000 1.005 99 N HN 0.841 nan 8.380 nan 0.000 0.507 100 K N 1.265 121.645 120.400 -0.033 0.000 2.413 100 K HA 0.605 4.925 4.320 0.000 0.000 0.257 100 K C -2.424 174.127 176.600 -0.082 0.000 0.946 100 K CA -1.568 54.701 56.287 -0.031 0.000 0.823 100 K CB 0.319 32.817 32.500 -0.003 0.000 1.109 100 K HN -0.081 nan 8.250 nan 0.000 0.427 101 P HA 0.311 nan 4.420 nan 0.000 0.278 101 P C -0.914 176.099 177.300 -0.479 0.000 1.270 101 P CA -0.070 62.819 63.100 -0.352 0.000 0.800 101 P CB 0.439 31.831 31.700 -0.515 0.000 1.142 102 D N -0.848 119.141 120.400 -0.685 0.000 2.613 102 D HA 0.209 4.849 4.640 0.000 0.000 0.230 102 D C -1.597 174.423 176.300 -0.468 0.000 1.365 102 D CA -0.422 53.288 54.000 -0.482 0.000 0.976 102 D CB 0.049 40.738 40.800 -0.186 0.000 1.415 102 D HN 0.099 nan 8.370 nan 0.000 0.589 103 F N 2.102 122.135 119.950 0.137 0.000 2.611 103 F HA 0.333 4.860 4.527 0.000 0.000 0.321 103 F C 1.958 177.822 175.800 0.107 0.000 1.208 103 F CA -0.362 57.751 58.000 0.189 0.000 1.249 103 F CB -0.213 38.997 39.000 0.351 0.000 1.514 103 F HN 0.636 nan 8.300 nan 0.000 0.561 104 H N 0.275 119.436 119.070 0.151 0.000 2.525 104 H HA 0.210 4.766 4.556 0.000 0.000 0.275 104 H C 1.474 176.807 175.328 0.008 0.000 0.984 104 H CA 1.366 57.457 56.048 0.072 0.000 1.264 104 H CB 0.015 29.800 29.762 0.039 0.000 1.432 104 H HN 0.379 nan 8.280 nan 0.000 0.549 105 L N -0.104 121.111 121.223 -0.013 0.000 2.616 105 L HA 0.492 4.832 4.340 0.000 0.000 0.229 105 L C 1.623 178.183 176.870 -0.517 0.000 1.110 105 L CA -0.093 54.593 54.840 -0.257 0.000 0.884 105 L CB -0.608 41.326 42.059 -0.208 0.000 1.115 105 L HN 0.457 nan 8.230 nan 0.000 0.481 106 A N 1.111 123.815 122.820 -0.192 0.000 2.451 106 A HA 0.209 4.529 4.320 0.000 0.000 0.266 106 A C 0.666 178.143 177.584 -0.178 0.000 1.119 106 A CA -0.161 51.772 52.037 -0.173 0.000 0.786 106 A CB -0.136 19.015 19.000 0.252 0.000 1.061 106 A HN 0.272 nan 8.150 nan 0.000 0.503 107 K N 2.532 122.800 120.400 -0.220 0.000 2.485 107 K HA -0.029 4.291 4.320 0.000 0.000 0.277 107 K C 0.408 176.982 176.600 -0.043 0.000 0.990 107 K CA -0.071 56.140 56.287 -0.127 0.000 0.994 107 K CB 0.436 32.874 32.500 -0.102 0.000 0.906 107 K HN 0.818 nan 8.250 nan 0.000 0.488 108 E N 4.965 125.139 120.200 -0.043 0.000 2.415 108 E HA -0.021 4.329 4.350 0.000 0.000 0.263 108 E C -1.891 174.714 176.600 0.008 0.000 0.995 108 E CA -1.499 54.883 56.400 -0.030 0.000 0.915 108 E CB 0.938 30.620 29.700 -0.030 0.000 0.951 108 E HN 0.428 nan 8.360 nan 0.000 0.449 109 P HA -0.242 nan 4.420 nan 0.000 0.218 109 P C 1.069 178.377 177.300 0.012 0.000 1.154 109 P CA 2.703 65.851 63.100 0.079 0.000 0.872 109 P CB -0.046 31.674 31.700 0.033 0.000 0.790 110 N N -1.109 117.579 118.700 -0.020 0.000 2.300 110 N HA -0.104 4.636 4.740 0.000 0.000 0.179 110 N C 1.920 177.407 175.510 -0.038 0.000 1.016 110 N CA 1.764 54.784 53.050 -0.050 0.000 0.876 110 N CB -1.353 37.114 38.487 -0.032 0.000 0.979 110 N HN 0.367 nan 8.380 nan 0.000 0.432 111 E N 0.183 120.382 120.200 -0.003 0.000 2.086 111 E HA 0.441 4.791 4.350 0.000 0.000 0.190 111 E C 2.534 179.188 176.600 0.089 0.000 0.975 111 E CA 1.197 57.615 56.400 0.030 0.000 0.813 111 E CB -1.080 28.630 29.700 0.017 0.000 0.768 111 E HN 0.877 nan 8.360 nan 0.000 0.457 112 A N 0.803 123.685 122.820 0.103 0.000 1.892 112 A HA -0.065 4.255 4.320 0.000 0.000 0.218 112 A C 2.485 180.218 177.584 0.249 0.000 1.188 112 A CA 2.090 54.272 52.037 0.242 0.000 0.631 112 A CB -0.723 18.459 19.000 0.304 0.000 0.822 112 A HN 0.765 nan 8.150 nan 0.000 0.447 113 L N 0.229 121.358 121.223 -0.156 0.000 2.043 113 L HA -0.203 4.137 4.340 0.000 0.000 0.212 113 L C 2.230 179.062 176.870 -0.062 0.000 1.075 113 L CA 2.197 56.669 54.840 -0.613 0.000 0.752 113 L CB -0.463 41.026 42.059 -0.948 0.000 0.891 113 L HN 0.507 nan 8.230 nan 0.000 0.432 114 I N -1.819 118.768 120.570 0.028 0.000 2.163 114 I HA -0.272 3.898 4.170 0.000 0.000 0.240 114 I C 2.433 178.677 176.117 0.211 0.000 1.081 114 I CA 1.581 62.938 61.300 0.095 0.000 1.353 114 I CB -0.723 37.322 38.000 0.075 0.000 1.054 114 I HN 0.238 nan 8.210 nan 0.000 0.407 115 F N 1.260 121.298 119.950 0.146 0.000 2.087 115 F HA -0.379 4.149 4.527 0.000 0.000 0.299 115 F C 2.697 178.686 175.800 0.314 0.000 1.100 115 F CA 2.053 60.195 58.000 0.237 0.000 1.226 115 F CB -0.418 38.731 39.000 0.249 0.000 0.983 115 F HN 0.024 nan 8.300 nan 0.000 0.479 116 Y N 1.425 121.916 120.300 0.319 0.000 2.070 116 Y HA -0.311 4.240 4.550 0.000 0.000 0.280 116 Y C 2.414 178.425 175.900 0.184 0.000 1.148 116 Y CA 2.239 60.511 58.100 0.286 0.000 1.125 116 Y CB -0.932 37.795 38.460 0.445 0.000 0.975 116 Y HN 0.030 nan 8.280 nan 0.000 0.492 117 N N 0.479 119.312 118.700 0.221 0.000 2.137 117 N HA -0.238 4.503 4.740 0.000 0.000 0.190 117 N C 2.048 177.562 175.510 0.008 0.000 1.017 117 N CA 2.215 55.311 53.050 0.077 0.000 0.859 117 N CB -0.544 38.008 38.487 0.109 0.000 1.002 117 N HN 0.580 nan 8.380 nan 0.000 0.428 118 K N 1.613 122.024 120.400 0.018 0.000 2.026 118 K HA -0.041 4.279 4.320 0.000 0.000 0.208 118 K C 2.163 178.850 176.600 0.144 0.000 1.048 118 K CA 1.212 57.496 56.287 -0.005 0.000 0.929 118 K CB -1.037 31.390 32.500 -0.120 0.000 0.713 118 K HN 0.191 nan 8.250 nan 0.000 0.439 119 I N 0.566 121.192 120.570 0.093 0.000 2.127 119 I HA -0.262 3.908 4.170 0.000 0.000 0.241 119 I C 2.387 178.560 176.117 0.093 0.000 1.075 119 I CA 1.173 62.484 61.300 0.019 0.000 1.334 119 I CB -0.356 37.573 38.000 -0.119 0.000 1.040 119 I HN 0.212 nan 8.210 nan 0.000 0.405 120 I N 0.670 121.240 120.570 -0.000 0.000 2.248 120 I HA -0.314 3.856 4.170 0.000 0.000 0.248 120 I C 2.217 178.409 176.117 0.125 0.000 1.107 120 I CA 1.709 63.044 61.300 0.059 0.000 1.373 120 I CB -1.409 36.513 38.000 -0.129 0.000 1.055 120 I HN 0.300 nan 8.210 nan 0.000 0.418 121 D N 0.474 120.921 120.400 0.078 0.000 2.084 121 D HA -0.219 4.422 4.640 0.000 0.000 0.194 121 D C 2.087 178.450 176.300 0.106 0.000 0.990 121 D CA 1.300 55.345 54.000 0.076 0.000 0.826 121 D CB -0.095 40.729 40.800 0.039 0.000 0.971 121 D HN 0.279 nan 8.370 nan 0.000 0.453 122 E N 0.235 120.513 120.200 0.130 0.000 2.070 122 E HA -0.189 4.162 4.350 0.000 0.000 0.197 122 E C 2.014 178.639 176.600 0.042 0.000 1.004 122 E CA 0.945 57.403 56.400 0.097 0.000 0.805 122 E CB -0.593 29.180 29.700 0.120 0.000 0.744 122 E HN 0.181 nan 8.360 nan 0.000 0.451 123 F N 1.236 121.201 119.950 0.025 0.000 2.063 123 F HA -0.266 4.262 4.527 0.000 0.000 0.298 123 F C 2.210 178.055 175.800 0.076 0.000 1.109 123 F CA 1.996 60.017 58.000 0.036 0.000 1.212 123 F CB -0.320 38.688 39.000 0.012 0.000 0.973 123 F HN 0.070 nan 8.300 nan 0.000 0.480 124 K N 0.066 120.611 120.400 0.242 0.000 2.097 124 K HA -0.153 4.167 4.320 0.000 0.000 0.205 124 K C 2.428 179.097 176.600 0.116 0.000 1.050 124 K CA 1.580 57.951 56.287 0.141 0.000 0.938 124 K CB -0.661 31.884 32.500 0.074 0.000 0.718 124 K HN 0.294 nan 8.250 nan 0.000 0.442 125 K N 2.080 122.539 120.400 0.099 0.000 1.991 125 K HA -0.215 4.105 4.320 0.000 0.000 0.212 125 K C 2.034 178.687 176.600 0.088 0.000 1.049 125 K CA 1.783 58.115 56.287 0.075 0.000 0.932 125 K CB -1.105 31.431 32.500 0.060 0.000 0.717 125 K HN 0.302 nan 8.250 nan 0.000 0.441 126 Q N -2.205 117.647 119.800 0.087 0.000 2.135 126 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 126 Q C 1.738 177.836 176.000 0.162 0.000 0.981 126 Q CA 1.709 57.557 55.803 0.077 0.000 0.856 126 Q CB -0.146 28.596 28.738 0.006 0.000 0.902 126 Q HN 0.720 nan 8.270 nan 0.000 0.425 127 Y N -0.054 120.281 120.300 0.057 0.000 2.744 127 Y HA 0.298 4.848 4.550 0.000 0.000 0.150 127 Y C -0.075 175.850 175.900 0.043 0.000 0.892 127 Y CA -0.406 57.729 58.100 0.059 0.000 1.598 127 Y CB 0.169 38.689 38.460 0.099 0.000 1.096 127 Y HN -0.037 nan 8.280 nan 0.000 0.405 128 N N 0.659 119.327 118.700 -0.054 0.000 2.287 128 N HA 0.138 4.878 4.740 0.000 0.000 0.289 128 N C -0.192 175.209 175.510 -0.182 0.000 1.066 128 N CA -0.231 52.695 53.050 -0.208 0.000 0.841 128 N CB 1.184 39.425 38.487 -0.409 0.000 1.599 128 N HN 0.408 nan 8.380 nan 0.000 0.476 129 D N 1.096 121.443 120.400 -0.088 0.000 2.190 129 D HA -0.180 4.460 4.640 0.000 0.000 0.200 129 D C 0.051 176.297 176.300 -0.090 0.000 0.992 129 D CA 1.261 55.225 54.000 -0.060 0.000 0.854 129 D CB 0.361 41.140 40.800 -0.035 0.000 0.936 129 D HN 0.642 nan 8.370 nan 0.000 0.462 130 D N -1.009 119.311 120.400 -0.134 0.000 2.350 130 D HA -0.007 4.633 4.640 0.000 0.000 0.213 130 D C 1.419 177.623 176.300 -0.160 0.000 1.031 130 D CA 0.357 54.283 54.000 -0.123 0.000 0.861 130 D CB 0.312 41.048 40.800 -0.108 0.000 0.926 130 D HN -0.051 nan 8.370 nan 0.000 0.520 131 K N -0.216 120.027 120.400 -0.261 0.000 2.354 131 K HA 0.156 4.476 4.320 0.000 0.000 0.194 131 K C 0.138 176.652 176.600 -0.143 0.000 1.045 131 K CA -0.024 56.094 56.287 -0.282 0.000 1.026 131 K CB 1.319 33.382 32.500 -0.727 0.000 0.866 131 K HN 0.125 nan 8.250 nan 0.000 0.530 132 I N 2.684 123.186 120.570 -0.114 0.000 2.331 132 I HA 0.197 4.367 4.170 0.000 0.000 0.292 132 I C 0.211 176.282 176.117 -0.077 0.000 0.998 132 I CA -0.574 60.674 61.300 -0.086 0.000 1.267 132 I CB 0.829 38.799 38.000 -0.051 0.000 1.386 132 I HN -0.216 nan 8.210 nan 0.000 0.476 133 K N 7.119 127.467 120.400 -0.086 0.000 2.328 133 K HA 0.758 5.078 4.320 0.000 0.000 0.246 133 K C -0.390 176.183 176.600 -0.044 0.000 0.955 133 K CA -0.613 55.641 56.287 -0.054 0.000 0.817 133 K CB 3.194 35.663 32.500 -0.050 0.000 1.208 133 K HN 0.654 nan 8.250 nan 0.000 0.432 134 I N -3.301 117.273 120.570 0.007 0.000 3.466 134 I HA 0.745 4.915 4.170 0.000 0.000 0.311 134 I C 0.169 176.321 176.117 0.059 0.000 1.155 134 I CA -1.136 60.204 61.300 0.067 0.000 0.959 134 I CB 1.887 39.991 38.000 0.173 0.000 1.332 134 I HN 0.522 nan 8.210 nan 0.000 0.483 135 G N 0.453 109.304 108.800 0.085 0.000 2.795 135 G HA2 0.472 4.432 3.960 0.000 0.000 0.267 135 G HA3 0.472 4.432 3.960 0.000 0.000 0.267 135 G C -1.352 173.590 174.900 0.069 0.000 1.362 135 G CA -0.831 44.291 45.100 0.037 0.000 1.048 135 G HN 0.734 nan 8.290 nan 0.000 0.547 136 K N 0.324 120.751 120.400 0.044 0.000 2.292 136 K HA 0.302 4.622 4.320 0.000 0.000 0.270 136 K C -0.607 176.041 176.600 0.081 0.000 1.062 136 K CA -0.630 55.705 56.287 0.081 0.000 0.916 136 K CB 0.303 32.844 32.500 0.069 0.000 1.166 136 K HN 0.305 nan 8.250 nan 0.000 0.458 137 F N 3.181 123.109 119.950 -0.037 0.000 2.635 137 F HA -0.037 4.490 4.527 0.000 0.000 0.379 137 F C 1.505 177.277 175.800 -0.046 0.000 1.094 137 F CA 2.173 60.115 58.000 -0.096 0.000 1.300 137 F CB 0.502 39.437 39.000 -0.110 0.000 1.035 137 F HN 0.947 nan 8.300 nan 0.000 0.581 138 G N 2.921 111.608 108.800 -0.187 0.000 2.228 138 G HA2 -0.385 3.575 3.960 0.000 0.000 0.270 138 G HA3 -0.385 3.575 3.960 0.000 0.000 0.270 138 G C 0.030 174.955 174.900 0.042 0.000 0.976 138 G CA 0.494 45.597 45.100 0.005 0.000 0.636 138 G HN 0.698 nan 8.290 nan 0.000 0.542 139 N N -0.770 117.956 118.700 0.043 0.000 2.493 139 N HA 0.494 5.234 4.740 0.000 0.000 0.275 139 N C -0.173 175.384 175.510 0.078 0.000 1.186 139 N CA -0.623 52.474 53.050 0.077 0.000 0.978 139 N CB 0.477 39.014 38.487 0.083 0.000 1.184 139 N HN 0.318 nan 8.380 nan 0.000 0.487 140 Y N 1.287 121.594 120.300 0.011 0.000 2.496 140 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 140 Y C -0.325 175.581 175.900 0.011 0.000 1.080 140 Y CA 0.026 58.132 58.100 0.010 0.000 1.355 140 Y CB 0.232 38.700 38.460 0.013 0.000 1.193 140 Y HN 0.378 nan 8.280 nan 0.000 0.523 141 M N 4.885 124.140 119.600 -0.575 0.000 2.705 141 M HA 0.305 4.785 4.480 0.000 0.000 0.311 141 M C -1.117 174.838 176.300 -0.575 0.000 1.214 141 M CA -0.884 54.184 55.300 -0.387 0.000 0.920 141 M CB 2.008 34.490 32.600 -0.198 0.000 1.687 141 M HN 0.718 nan 8.290 nan 0.000 0.481 142 N N 1.142 119.713 118.700 -0.215 0.000 2.540 142 N HA 0.528 5.268 4.740 0.000 0.000 0.275 142 N C -1.955 173.524 175.510 -0.051 0.000 1.053 142 N CA -0.297 52.685 53.050 -0.113 0.000 0.876 142 N CB 1.072 39.581 38.487 0.036 0.000 1.284 142 N HN 0.515 nan 8.380 nan 0.000 0.518 143 I N 1.434 121.981 120.570 -0.038 0.000 2.378 143 I HA 0.337 4.507 4.170 0.000 0.000 0.291 143 I C -0.672 175.453 176.117 0.014 0.000 0.992 143 I CA -0.863 60.434 61.300 -0.006 0.000 1.154 143 I CB 1.642 39.651 38.000 0.016 0.000 1.315 143 I HN 0.322 nan 8.210 nan 0.000 0.448 144 D N 6.537 126.942 120.400 0.009 0.000 2.467 144 D HA 0.308 4.948 4.640 0.000 0.000 0.220 144 D C -0.361 175.947 176.300 0.012 0.000 1.103 144 D CA -0.032 53.975 54.000 0.013 0.000 0.886 144 D CB 1.812 42.617 40.800 0.008 0.000 1.025 144 D HN 0.069 nan 8.370 nan 0.000 0.514 145 V N 2.067 121.996 119.914 0.026 0.000 2.472 145 V HA 0.354 4.474 4.120 0.000 0.000 0.290 145 V C 0.658 176.765 176.094 0.022 0.000 1.037 145 V CA -0.458 61.859 62.300 0.028 0.000 0.908 145 V CB 1.975 33.836 31.823 0.063 0.000 0.985 145 V HN 0.382 nan 8.190 nan 0.000 0.454 146 T N 4.530 119.092 114.554 0.013 0.000 3.042 146 T HA 0.272 4.622 4.350 0.000 0.000 0.356 146 T C 0.121 174.830 174.700 0.015 0.000 1.233 146 T CA -0.420 61.687 62.100 0.011 0.000 1.038 146 T CB -0.396 68.473 68.868 0.003 0.000 1.089 146 T HN 0.581 nan 8.240 nan 0.000 0.531 147 N N 3.142 121.853 118.700 0.019 0.000 2.483 147 N HA 0.025 4.765 4.740 0.000 0.000 0.264 147 N C -0.433 175.082 175.510 0.009 0.000 1.197 147 N CA 0.063 53.124 53.050 0.017 0.000 0.927 147 N CB 0.953 39.452 38.487 0.020 0.000 1.065 147 N HN 0.519 nan 8.380 nan 0.000 0.461 148 D N 1.898 122.300 120.400 0.003 0.000 2.505 148 D HA 0.408 5.048 4.640 0.000 0.000 0.242 148 D C 0.676 176.954 176.300 -0.038 0.000 1.136 148 D CA -0.352 53.648 54.000 -0.001 0.000 0.954 148 D CB -0.154 40.669 40.800 0.039 0.000 1.002 148 D HN 0.766 nan 8.370 nan 0.000 0.512 149 G N 3.614 112.396 108.800 -0.029 0.000 2.725 149 G HA2 -0.050 3.910 3.960 0.000 0.000 0.100 149 G HA3 -0.050 3.910 3.960 0.000 0.000 0.100 149 G C -1.954 172.936 174.900 -0.017 0.000 2.315 149 G CA -0.447 44.629 45.100 -0.040 0.000 1.153 149 G HN 0.500 nan 8.290 nan 0.000 0.325 150 P HA 0.707 nan 4.420 nan 0.000 0.278 150 P C -1.053 176.246 177.300 -0.002 0.000 1.266 150 P CA -0.531 62.565 63.100 -0.006 0.000 0.807 150 P CB 1.859 33.563 31.700 0.008 0.000 1.094 151 V N 0.532 120.440 119.914 -0.010 0.000 2.409 151 V HA 0.354 4.474 4.120 0.000 0.000 0.290 151 V C -0.486 175.627 176.094 0.032 0.000 1.017 151 V CA -0.426 61.890 62.300 0.026 0.000 0.841 151 V CB 1.509 33.313 31.823 -0.032 0.000 1.003 151 V HN 0.624 nan 8.190 nan 0.000 0.426 152 T N 6.181 120.768 114.554 0.055 0.000 2.792 152 T HA 0.658 5.008 4.350 0.000 0.000 0.280 152 T C -0.538 174.201 174.700 0.066 0.000 0.990 152 T CA -0.407 61.728 62.100 0.058 0.000 0.960 152 T CB 1.512 70.408 68.868 0.047 0.000 0.939 152 T HN 0.258 nan 8.240 nan 0.000 0.439 153 I N 3.377 123.993 120.570 0.077 0.000 2.465 153 I HA 0.401 4.571 4.170 0.000 0.000 0.291 153 I C -0.854 175.342 176.117 0.132 0.000 1.014 153 I CA -1.335 60.010 61.300 0.075 0.000 1.093 153 I CB 1.639 39.660 38.000 0.035 0.000 1.267 153 I HN 0.691 nan 8.210 nan 0.000 0.431 154 Y N 7.121 127.421 120.300 0.000 0.000 2.393 154 Y HA 0.702 5.252 4.550 0.000 0.000 0.341 154 Y C -0.922 174.986 175.900 0.013 0.000 0.988 154 Y CA -0.741 57.361 58.100 0.003 0.000 1.078 154 Y CB 1.497 39.948 38.460 -0.016 0.000 1.203 154 Y HN 0.418 nan 8.280 nan 0.000 0.453 155 I N 5.537 125.685 120.570 -0.705 0.000 2.534 155 I HA 0.219 4.389 4.170 0.000 0.000 0.288 155 I C -1.490 174.186 176.117 -0.734 0.000 1.077 155 I CA -0.760 60.241 61.300 -0.497 0.000 1.051 155 I CB 2.011 39.923 38.000 -0.146 0.000 1.234 155 I HN 0.556 nan 8.210 nan 0.000 0.425 156 D N 4.339 124.446 120.400 -0.489 0.000 2.458 156 D HA 0.118 4.758 4.640 0.000 0.000 0.258 156 D C 1.382 177.594 176.300 -0.147 0.000 1.134 156 D CA -0.308 53.519 54.000 -0.288 0.000 0.915 156 D CB 0.999 41.742 40.800 -0.095 0.000 1.028 156 D HN 0.700 nan 8.370 nan 0.000 0.508 157 T N 0.842 115.304 114.554 -0.154 0.000 2.771 157 T HA -0.341 4.009 4.350 0.000 0.000 0.262 157 T C 1.193 175.845 174.700 -0.081 0.000 1.027 157 T CA 1.262 63.262 62.100 -0.168 0.000 1.159 157 T CB -0.677 68.112 68.868 -0.132 0.000 0.844 157 T HN 0.420 nan 8.240 nan 0.000 0.478 158 H N 2.673 121.702 119.070 -0.068 0.000 4.196 158 H HA 0.369 4.925 4.556 0.000 0.000 0.236 158 H C -0.222 175.069 175.328 -0.061 0.000 1.023 158 H CA -0.037 55.971 56.048 -0.067 0.000 1.251 158 H CB -0.963 28.776 29.762 -0.038 0.000 1.343 158 H HN 0.639 nan 8.280 nan 0.000 0.815 159 D N 0.000 120.408 120.400 0.013 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 159 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683