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 1u1z_1_B DATA FIRST_RESID 3 DATA SEQUENCE DINEIREYLP HRYPFLLVDR VVELDIEGKR IRAYKNVSIN EPFFNGHFPE DATA SEQUENCE HPIXPGVLII EAXAQAAGIL GFKXLDVKPA DGTLYYFVGS DKLRFRQPVL DATA SEQUENCE PGDQLQLHAK FISVKRSIWK FDCHATVDDK PVCSAEIICA ERKL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.288 176.300 -0.020 0.000 2.045 3 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 3 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 4 I N 0.669 121.224 120.570 -0.025 0.000 2.248 4 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 4 I C 1.463 177.586 176.117 0.009 0.000 1.107 4 I CA 1.733 63.024 61.300 -0.016 0.000 1.373 4 I CB -0.606 37.385 38.000 -0.015 0.000 1.055 4 I HN 0.401 nan 8.210 nan 0.000 0.418 5 N N 0.308 119.015 118.700 0.012 0.000 2.106 5 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 5 N C 1.742 177.273 175.510 0.036 0.000 1.029 5 N CA 1.652 54.713 53.050 0.018 0.000 0.848 5 N CB -0.316 38.178 38.487 0.010 0.000 1.007 5 N HN 0.544 nan 8.380 nan 0.000 0.423 6 E N 1.087 121.316 120.200 0.049 0.000 2.085 6 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 6 E C 2.115 178.816 176.600 0.170 0.000 0.994 6 E CA 0.678 57.139 56.400 0.102 0.000 0.801 6 E CB -0.146 29.612 29.700 0.097 0.000 0.743 6 E HN 0.343 nan 8.360 nan 0.000 0.453 7 I N 0.919 121.550 120.570 0.103 0.000 2.264 7 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 7 I C 2.259 178.455 176.117 0.131 0.000 1.111 7 I CA 1.185 62.546 61.300 0.103 0.000 1.382 7 I CB -0.246 37.763 38.000 0.016 0.000 1.060 7 I HN 0.033 nan 8.210 nan 0.000 0.418 8 R N 0.438 120.989 120.500 0.086 0.000 2.323 8 R HA -0.051 4.289 4.340 -0.000 0.000 0.198 8 R C 1.659 177.981 176.300 0.036 0.000 0.988 8 R CA 0.444 56.587 56.100 0.072 0.000 1.041 8 R CB -0.054 30.276 30.300 0.050 0.000 0.926 8 R HN 0.496 nan 8.270 nan 0.000 0.476 9 E N -0.663 119.547 120.200 0.017 0.000 2.230 9 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 9 E C 0.834 177.272 176.600 -0.269 0.000 0.987 9 E CA 0.836 57.157 56.400 -0.132 0.000 0.841 9 E CB 0.234 29.819 29.700 -0.192 0.000 0.783 9 E HN 0.359 nan 8.360 nan 0.000 0.481 10 Y N 0.082 120.335 120.300 -0.078 0.000 2.389 10 Y HA 0.154 4.704 4.550 -0.000 0.000 0.292 10 Y C 0.841 176.731 175.900 -0.017 0.000 1.117 10 Y CA 0.263 58.279 58.100 -0.140 0.000 1.195 10 Y CB 0.604 39.042 38.460 -0.037 0.000 1.076 10 Y HN -0.150 nan 8.280 nan 0.000 0.548 11 L N 2.671 124.034 121.223 0.233 0.000 2.307 11 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 11 L C -1.633 175.390 176.870 0.254 0.000 1.023 11 L CA -1.737 53.293 54.840 0.317 0.000 0.810 11 L CB 1.702 43.934 42.059 0.289 0.000 1.231 11 L HN -0.125 nan 8.230 nan 0.000 0.423 12 P HA -0.034 nan 4.420 nan 0.000 0.240 12 P C 0.051 177.378 177.300 0.044 0.000 1.190 12 P CA 0.211 63.343 63.100 0.054 0.000 0.781 12 P CB 0.083 31.763 31.700 -0.033 0.000 0.931 13 H N 0.926 120.051 119.070 0.093 0.000 3.001 13 H HA 0.197 4.753 4.556 -0.000 0.000 0.334 13 H C 1.156 176.548 175.328 0.108 0.000 1.034 13 H CA 0.780 56.897 56.048 0.114 0.000 1.420 13 H CB 0.204 30.051 29.762 0.141 0.000 1.405 13 H HN -0.022 nan 8.280 nan 0.000 0.593 14 R N 1.199 121.829 120.500 0.217 0.000 2.987 14 R HA 0.219 4.559 4.340 -0.000 0.000 0.248 14 R C -0.772 175.674 176.300 0.244 0.000 1.264 14 R CA -1.280 54.937 56.100 0.194 0.000 1.026 14 R CB 0.771 31.153 30.300 0.137 0.000 1.286 14 R HN 0.678 nan 8.270 nan 0.000 0.483 15 Y N 3.660 124.019 120.300 0.099 0.000 2.712 15 Y HA 0.034 4.584 4.550 -0.000 0.000 0.333 15 Y C -1.018 174.955 175.900 0.122 0.000 1.225 15 Y CA -0.358 57.803 58.100 0.101 0.000 1.499 15 Y CB 0.639 39.137 38.460 0.062 0.000 1.288 15 Y HN 0.276 nan 8.280 nan 0.000 0.575 16 P HA 0.160 nan 4.420 nan 0.000 0.231 16 P C -0.789 176.533 177.300 0.037 0.000 1.833 16 P CA 0.261 63.040 63.100 -0.535 0.000 1.023 16 P CB -0.322 30.890 31.700 -0.813 0.000 1.643 17 F N 0.392 120.323 119.950 -0.032 0.000 2.814 17 F HA 0.270 4.797 4.527 -0.000 0.000 0.326 17 F C 0.042 175.891 175.800 0.082 0.000 1.159 17 F CA -0.570 57.446 58.000 0.026 0.000 1.234 17 F CB 0.756 39.786 39.000 0.050 0.000 1.016 17 F HN -0.105 nan 8.300 nan 0.000 0.510 18 L N 1.707 123.013 121.223 0.137 0.000 2.262 18 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 18 L C -0.326 176.522 176.870 -0.037 0.000 1.035 18 L CA 0.244 55.130 54.840 0.077 0.000 0.820 18 L CB 0.707 42.839 42.059 0.122 0.000 1.204 18 L HN 0.188 nan 8.230 nan 0.000 0.424 19 L N 5.913 127.058 121.223 -0.131 0.000 2.965 19 L HA 0.366 4.706 4.340 -0.000 0.000 0.254 19 L C -0.591 176.196 176.870 -0.137 0.000 1.220 19 L CA -0.158 54.590 54.840 -0.154 0.000 1.023 19 L CB 0.582 42.490 42.059 -0.251 0.000 1.355 19 L HN 0.319 nan 8.230 nan 0.000 0.545 20 V N -0.342 119.497 119.914 -0.126 0.000 2.376 20 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 20 V C 0.053 176.063 176.094 -0.140 0.000 1.015 20 V CA -0.413 61.801 62.300 -0.142 0.000 0.834 20 V CB 1.769 33.501 31.823 -0.153 0.000 1.001 20 V HN 0.121 nan 8.190 nan 0.000 0.428 21 D N 3.265 123.553 120.400 -0.188 0.000 2.327 21 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 21 D C 0.855 176.957 176.300 -0.330 0.000 0.989 21 D CA 0.589 54.468 54.000 -0.201 0.000 0.873 21 D CB 0.813 41.529 40.800 -0.140 0.000 0.955 21 D HN 0.485 nan 8.370 nan 0.000 0.515 22 R N -0.156 120.041 120.500 -0.506 0.000 2.644 22 R HA 0.292 4.632 4.340 -0.000 0.000 0.257 22 R C -2.176 173.892 176.300 -0.388 0.000 1.082 22 R CA -0.402 55.400 56.100 -0.496 0.000 0.927 22 R CB 1.371 31.237 30.300 -0.723 0.000 1.258 22 R HN -0.267 nan 8.270 nan 0.000 0.459 23 V N 5.306 125.103 119.914 -0.195 0.000 2.347 23 V HA 0.182 4.302 4.120 -0.000 0.000 0.280 23 V C 1.177 177.251 176.094 -0.034 0.000 1.021 23 V CA -0.241 61.997 62.300 -0.104 0.000 0.847 23 V CB 1.380 33.147 31.823 -0.094 0.000 0.990 23 V HN 0.725 nan 8.190 nan 0.000 0.444 24 V N 1.479 121.414 119.914 0.036 0.000 2.685 24 V HA 0.354 4.474 4.120 -0.000 0.000 0.244 24 V C 0.622 176.748 176.094 0.053 0.000 1.054 24 V CA 0.756 63.106 62.300 0.083 0.000 1.076 24 V CB 0.131 32.054 31.823 0.167 0.000 0.725 24 V HN 0.790 nan 8.190 nan 0.000 0.467 25 E N 0.043 120.269 120.200 0.043 0.000 2.292 25 E HA 0.457 4.807 4.350 -0.000 0.000 0.272 25 E C -2.121 174.486 176.600 0.011 0.000 0.881 25 E CA -0.779 55.638 56.400 0.027 0.000 0.754 25 E CB 2.333 32.053 29.700 0.033 0.000 1.201 25 E HN 0.194 nan 8.360 nan 0.000 0.425 26 L N 4.533 125.757 121.223 0.002 0.000 2.401 26 L HA 0.309 4.649 4.340 -0.000 0.000 0.263 26 L C -1.043 175.829 176.870 0.004 0.000 1.004 26 L CA -0.385 54.451 54.840 -0.007 0.000 0.881 26 L CB 0.955 43.000 42.059 -0.022 0.000 1.219 26 L HN 0.595 nan 8.230 nan 0.000 0.441 27 D N 3.712 124.119 120.400 0.011 0.000 2.499 27 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 27 D C 1.471 177.784 176.300 0.022 0.000 1.124 27 D CA -0.406 53.603 54.000 0.015 0.000 0.938 27 D CB 0.648 41.456 40.800 0.013 0.000 1.014 27 D HN 0.258 nan 8.370 nan 0.000 0.517 28 I N 2.065 122.646 120.570 0.018 0.000 2.091 28 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 28 I C 2.186 178.314 176.117 0.017 0.000 1.061 28 I CA 1.246 62.556 61.300 0.018 0.000 1.317 28 I CB -0.986 37.024 38.000 0.016 0.000 1.031 28 I HN 0.597 nan 8.210 nan 0.000 0.401 29 E N 0.942 121.151 120.200 0.015 0.000 2.114 29 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 29 E C 2.156 178.770 176.600 0.024 0.000 1.008 29 E CA 1.799 58.208 56.400 0.015 0.000 0.810 29 E CB -0.299 29.408 29.700 0.013 0.000 0.739 29 E HN 0.536 nan 8.360 nan 0.000 0.456 30 G N 0.069 108.887 108.800 0.029 0.000 2.813 30 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.209 30 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.209 30 G C 0.233 175.177 174.900 0.073 0.000 1.150 30 G CA 0.297 45.422 45.100 0.042 0.000 0.785 30 G HN 0.260 nan 8.290 nan 0.000 0.535 31 K N -0.441 120.002 120.400 0.073 0.000 3.150 31 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 31 K C 0.025 176.725 176.600 0.167 0.000 1.028 31 K CA 0.599 56.958 56.287 0.120 0.000 0.753 31 K CB -0.998 31.604 32.500 0.170 0.000 1.288 31 K HN 0.460 nan 8.250 nan 0.000 0.473 32 R N 0.005 120.568 120.500 0.105 0.000 2.912 32 R HA 0.744 5.084 4.340 -0.000 0.000 0.262 32 R C -0.589 175.746 176.300 0.058 0.000 1.057 32 R CA -1.067 55.089 56.100 0.093 0.000 0.981 32 R CB 1.965 32.292 30.300 0.045 0.000 1.201 32 R HN 0.197 nan 8.270 nan 0.000 0.484 33 I N 0.247 120.848 120.570 0.052 0.000 2.827 33 I HA 0.433 4.603 4.170 -0.000 0.000 0.298 33 I C -1.386 174.774 176.117 0.071 0.000 1.235 33 I CA -0.847 60.470 61.300 0.028 0.000 1.021 33 I CB 2.225 40.212 38.000 -0.021 0.000 1.259 33 I HN 0.491 nan 8.210 nan 0.000 0.427 34 R N 5.528 126.075 120.500 0.078 0.000 2.476 34 R HA 0.829 5.169 4.340 -0.000 0.000 0.305 34 R C -1.291 175.072 176.300 0.104 0.000 0.965 34 R CA -0.647 55.553 56.100 0.167 0.000 0.867 34 R CB 2.074 32.479 30.300 0.175 0.000 1.176 34 R HN 0.689 nan 8.270 nan 0.000 0.447 35 A N 2.476 125.351 122.820 0.091 0.000 2.564 35 A HA 0.784 5.104 4.320 -0.000 0.000 0.288 35 A C -1.827 175.816 177.584 0.099 0.000 1.164 35 A CA -0.772 51.283 52.037 0.030 0.000 0.712 35 A CB 1.492 20.450 19.000 -0.071 0.000 1.303 35 A HN 0.721 nan 8.150 nan 0.000 0.418 36 Y N -0.966 119.310 120.300 -0.040 0.000 2.588 36 Y HA 0.839 5.389 4.550 -0.000 0.000 0.343 36 Y C -0.837 175.039 175.900 -0.039 0.000 1.065 36 Y CA -1.174 56.899 58.100 -0.046 0.000 1.038 36 Y CB 1.654 40.096 38.460 -0.029 0.000 1.297 36 Y HN 0.567 nan 8.280 nan 0.000 0.467 37 K N 2.830 123.336 120.400 0.177 0.000 2.463 37 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 37 K C -1.685 175.028 176.600 0.188 0.000 0.942 37 K CA -0.572 55.767 56.287 0.087 0.000 0.814 37 K CB 1.223 33.724 32.500 0.002 0.000 1.122 37 K HN 0.950 nan 8.250 nan 0.000 0.425 38 N N 2.317 121.141 118.700 0.205 0.000 2.442 38 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 38 N C -0.704 174.898 175.510 0.153 0.000 1.138 38 N CA -0.157 53.007 53.050 0.190 0.000 0.956 38 N CB 1.078 39.675 38.487 0.183 0.000 1.067 38 N HN 0.223 nan 8.380 nan 0.000 0.474 39 V N 1.621 121.631 119.914 0.161 0.000 2.348 39 V HA 0.279 4.399 4.120 -0.000 0.000 0.270 39 V C 0.494 176.718 176.094 0.216 0.000 1.037 39 V CA -0.457 61.983 62.300 0.232 0.000 0.872 39 V CB 0.759 32.742 31.823 0.266 0.000 1.002 39 V HN 0.589 nan 8.190 nan 0.000 0.464 40 S N 3.641 119.482 115.700 0.235 0.000 2.532 40 S HA 0.489 4.959 4.470 -0.000 0.000 0.301 40 S C 0.716 175.429 174.600 0.188 0.000 1.083 40 S CA -0.650 57.637 58.200 0.145 0.000 1.025 40 S CB 1.548 64.800 63.200 0.087 0.000 1.056 40 S HN 0.595 nan 8.310 nan 0.000 0.494 41 I N 4.111 124.667 120.570 -0.023 0.000 2.567 41 I HA 0.033 4.203 4.170 -0.000 0.000 0.257 41 I C 1.214 177.350 176.117 0.031 0.000 1.184 41 I CA 1.148 62.344 61.300 -0.174 0.000 1.451 41 I CB -0.486 37.371 38.000 -0.239 0.000 1.089 41 I HN 0.711 nan 8.210 nan 0.000 0.441 42 N N 1.785 120.504 118.700 0.033 0.000 2.652 42 N HA 0.037 4.777 4.740 -0.000 0.000 0.259 42 N C -0.684 174.832 175.510 0.010 0.000 1.240 42 N CA 0.199 53.261 53.050 0.020 0.000 0.951 42 N CB -0.282 38.211 38.487 0.009 0.000 1.281 42 N HN 0.416 nan 8.380 nan 0.000 0.507 43 E N -0.348 119.829 120.200 -0.038 0.000 2.238 43 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 43 E C -1.636 174.748 176.600 -0.359 0.000 0.887 43 E CA -2.067 54.185 56.400 -0.247 0.000 0.769 43 E CB 1.729 31.072 29.700 -0.596 0.000 1.187 43 E HN 0.157 nan 8.360 nan 0.000 0.416 44 P HA -0.195 nan 4.420 nan 0.000 0.220 44 P C 0.969 178.175 177.300 -0.157 0.000 1.144 44 P CA 1.407 64.432 63.100 -0.125 0.000 0.800 44 P CB -0.010 31.658 31.700 -0.053 0.000 0.772 45 F N -2.962 116.895 119.950 -0.155 0.000 2.569 45 F HA 0.210 4.737 4.527 -0.000 0.000 0.295 45 F C 2.173 177.883 175.800 -0.149 0.000 1.115 45 F CA -0.333 57.542 58.000 -0.208 0.000 1.450 45 F CB -1.829 36.956 39.000 -0.358 0.000 1.107 45 F HN -0.280 nan 8.300 nan 0.000 0.563 46 F N 1.526 121.301 119.950 -0.292 0.000 2.126 46 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 46 F C 2.204 178.006 175.800 0.004 0.000 1.096 46 F CA 1.296 59.259 58.000 -0.062 0.000 1.255 46 F CB -0.653 38.238 39.000 -0.183 0.000 0.997 46 F HN 0.009 nan 8.300 nan 0.000 0.479 47 N N 0.087 118.884 118.700 0.161 0.000 2.192 47 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 47 N C 1.813 177.395 175.510 0.119 0.000 1.013 47 N CA 1.353 54.472 53.050 0.115 0.000 0.863 47 N CB -0.694 37.835 38.487 0.070 0.000 0.990 47 N HN 0.321 nan 8.380 nan 0.000 0.430 48 G N -2.671 106.198 108.800 0.115 0.000 3.020 48 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 48 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 48 G C 0.116 175.039 174.900 0.039 0.000 1.144 48 G CA -0.006 45.152 45.100 0.095 0.000 0.760 48 G HN 0.343 nan 8.290 nan 0.000 0.548 49 H N -0.476 118.509 119.070 -0.141 0.000 2.490 49 H HA 0.436 4.992 4.556 -0.000 0.000 0.230 49 H C -1.571 173.515 175.328 -0.403 0.000 1.417 49 H CA -0.546 55.090 56.048 -0.685 0.000 1.449 49 H CB -0.222 29.201 29.762 -0.564 0.000 1.649 49 H HN 0.021 nan 8.280 nan 0.000 0.519 50 F N 1.194 121.263 119.950 0.199 0.000 2.620 50 F HA 0.445 4.972 4.527 -0.000 0.000 0.320 50 F C -2.124 173.755 175.800 0.132 0.000 1.069 50 F CA -2.717 55.343 58.000 0.100 0.000 0.953 50 F CB 0.929 39.933 39.000 0.006 0.000 1.322 50 F HN 0.206 nan 8.300 nan 0.000 0.479 51 P HA 0.085 nan 4.420 nan 0.000 0.263 51 P C -0.357 177.030 177.300 0.146 0.000 1.195 51 P CA 0.732 63.936 63.100 0.173 0.000 0.762 51 P CB 0.216 32.002 31.700 0.142 0.000 0.799 52 E N 0.547 120.755 120.200 0.013 0.000 3.673 52 E HA -0.250 4.100 4.350 -0.000 0.000 0.309 52 E C -0.221 176.064 176.600 -0.524 0.000 0.819 52 E CA 0.770 57.045 56.400 -0.208 0.000 1.111 52 E CB -1.499 28.062 29.700 -0.232 0.000 1.561 52 E HN 0.711 nan 8.360 nan 0.000 0.450 53 H N -0.959 118.179 119.070 0.114 0.000 2.661 53 H HA 0.161 4.717 4.556 -0.000 0.000 0.243 53 H C -2.647 172.820 175.328 0.232 0.000 1.410 53 H CA -1.477 54.653 56.048 0.135 0.000 1.509 53 H CB 1.061 30.893 29.762 0.117 0.000 1.761 53 H HN -0.002 nan 8.280 nan 0.000 0.576 54 P HA 0.221 nan 4.420 nan 0.000 0.275 54 P C 0.129 177.624 177.300 0.325 0.000 1.276 54 P CA 0.380 63.588 63.100 0.180 0.000 0.782 54 P CB 0.961 32.466 31.700 -0.325 0.000 0.851 58 G N 0.817 109.291 108.800 -0.543 0.000 2.503 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 58 G C 1.245 175.949 174.900 -0.327 0.000 1.131 58 G CA 1.495 46.138 45.100 -0.763 0.000 0.756 58 G HN 0.603 nan 8.290 nan 0.000 0.572 59 V N -0.878 118.895 119.914 -0.236 0.000 2.490 59 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 59 V C 2.655 178.659 176.094 -0.151 0.000 1.061 59 V CA 1.473 63.734 62.300 -0.065 0.000 1.064 59 V CB -0.547 31.255 31.823 -0.036 0.000 0.670 59 V HN 0.345 nan 8.190 nan 0.000 0.461 60 L N -0.457 120.570 121.223 -0.327 0.000 2.141 60 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 60 L C 2.669 179.353 176.870 -0.311 0.000 1.094 60 L CA 1.706 56.290 54.840 -0.427 0.000 0.763 60 L CB -0.464 41.169 42.059 -0.709 0.000 0.908 60 L HN 0.295 nan 8.230 nan 0.000 0.437 61 I N -0.005 120.436 120.570 -0.215 0.000 2.226 61 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 61 I C 2.450 178.510 176.117 -0.096 0.000 1.100 61 I CA 1.464 62.701 61.300 -0.105 0.000 1.374 61 I CB -0.222 37.808 38.000 0.051 0.000 1.057 61 I HN 0.185 nan 8.210 nan 0.000 0.413 62 I N 0.665 121.203 120.570 -0.054 0.000 2.127 62 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 62 I C 2.673 178.611 176.117 -0.298 0.000 1.075 62 I CA 1.598 62.804 61.300 -0.156 0.000 1.334 62 I CB -0.412 37.530 38.000 -0.096 0.000 1.040 62 I HN 0.239 nan 8.210 nan 0.000 0.405 63 E N 1.731 121.777 120.200 -0.257 0.000 2.070 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 63 E C 1.212 177.650 176.600 -0.270 0.000 1.004 63 E CA 1.266 57.517 56.400 -0.249 0.000 0.805 63 E CB -0.221 29.369 29.700 -0.184 0.000 0.744 63 E HN 0.453 nan 8.360 nan 0.000 0.451 67 Q N 0.287 119.904 119.800 -0.305 0.000 2.124 67 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 67 Q C 2.277 178.107 176.000 -0.284 0.000 0.977 67 Q CA 1.693 57.313 55.803 -0.305 0.000 0.850 67 Q CB -0.205 28.308 28.738 -0.375 0.000 0.901 67 Q HN 0.762 nan 8.270 nan 0.000 0.429 68 A N 0.872 123.521 122.820 -0.285 0.000 1.930 68 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 68 A C 2.266 179.625 177.584 -0.375 0.000 1.175 68 A CA 1.374 53.254 52.037 -0.261 0.000 0.627 68 A CB -0.667 18.215 19.000 -0.198 0.000 0.815 68 A HN 0.390 nan 8.150 nan 0.000 0.443 69 A N -0.232 122.260 122.820 -0.546 0.000 1.902 69 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 69 A C 2.426 179.342 177.584 -1.113 0.000 1.181 69 A CA 1.997 53.422 52.037 -1.019 0.000 0.623 69 A CB -1.463 16.701 19.000 -1.394 0.000 0.818 69 A HN 0.723 nan 8.150 nan 0.000 0.443 70 G N 0.237 108.530 108.800 -0.845 0.000 2.491 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 70 G C 1.529 176.095 174.900 -0.557 0.000 1.180 70 G CA 1.235 45.814 45.100 -0.867 0.000 0.774 70 G HN 0.495 nan 8.290 nan 0.000 0.562 71 I N 0.193 120.618 120.570 -0.242 0.000 2.194 71 I HA -0.182 3.988 4.170 -0.000 0.000 0.246 71 I C 2.615 178.596 176.117 -0.227 0.000 1.093 71 I CA 0.776 61.992 61.300 -0.140 0.000 1.355 71 I CB -0.316 37.563 38.000 -0.201 0.000 1.046 71 I HN 0.185 nan 8.210 nan 0.000 0.413 72 L N 1.414 122.460 121.223 -0.295 0.000 2.012 72 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 72 L C 2.390 179.167 176.870 -0.155 0.000 1.073 72 L CA 2.361 57.094 54.840 -0.177 0.000 0.748 72 L CB -1.418 40.572 42.059 -0.116 0.000 0.891 72 L HN 0.209 nan 8.230 nan 0.000 0.431 73 G N -0.968 107.575 108.800 -0.428 0.000 2.476 73 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 73 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 73 G C 1.544 176.299 174.900 -0.241 0.000 1.164 73 G CA 1.257 46.034 45.100 -0.537 0.000 0.768 73 G HN 0.478 nan 8.290 nan 0.000 0.560 74 F N 1.057 121.014 119.950 0.011 0.000 2.113 74 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 74 F C 1.954 177.815 175.800 0.101 0.000 1.103 74 F CA 0.586 58.681 58.000 0.157 0.000 1.248 74 F CB -0.094 39.096 39.000 0.315 0.000 0.999 74 F HN -0.147 nan 8.300 nan 0.000 0.475 78 D N 0.787 121.280 120.400 0.156 0.000 2.751 78 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 78 D C 0.090 176.496 176.300 0.177 0.000 1.149 78 D CA 0.749 54.838 54.000 0.150 0.000 0.682 78 D CB -0.258 40.604 40.800 0.102 0.000 1.068 78 D HN 0.045 nan 8.370 nan 0.000 0.429 79 V N 1.138 121.208 119.914 0.259 0.000 2.470 79 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 79 V C 1.038 177.224 176.094 0.153 0.000 1.040 79 V CA -0.154 62.294 62.300 0.247 0.000 1.008 79 V CB 0.937 33.020 31.823 0.434 0.000 0.990 79 V HN 0.154 nan 8.190 nan 0.000 0.477 80 K N 5.970 126.391 120.400 0.035 0.000 2.382 80 K HA 0.248 4.568 4.320 -0.000 0.000 0.275 80 K C -2.262 174.178 176.600 -0.268 0.000 1.009 80 K CA -1.063 55.179 56.287 -0.075 0.000 0.970 80 K CB 0.052 32.518 32.500 -0.057 0.000 0.934 80 K HN 0.283 nan 8.250 nan 0.000 0.479 81 P HA -0.300 nan 4.420 nan 0.000 0.291 81 P C -0.544 176.443 177.300 -0.523 0.000 1.855 81 P CA 1.016 63.645 63.100 -0.785 0.000 1.607 81 P CB -0.100 31.261 31.700 -0.566 0.000 0.655 82 A N 0.279 122.859 122.820 -0.401 0.000 2.320 82 A HA -0.179 4.141 4.320 -0.000 0.000 0.309 82 A C 1.076 178.532 177.584 -0.213 0.000 1.019 82 A CA 1.056 52.937 52.037 -0.259 0.000 1.241 82 A CB -1.253 17.646 19.000 -0.169 0.000 0.775 82 A HN 0.396 nan 8.150 nan 0.000 0.411 83 D N 1.470 121.735 120.400 -0.226 0.000 2.423 83 D HA 0.281 4.921 4.640 -0.000 0.000 0.208 83 D C 1.476 177.728 176.300 -0.079 0.000 1.068 83 D CA 1.474 55.391 54.000 -0.139 0.000 0.860 83 D CB 0.139 40.857 40.800 -0.138 0.000 0.992 83 D HN 1.198 nan 8.370 nan 0.000 0.504 84 G N 0.308 109.058 108.800 -0.083 0.000 2.132 84 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 84 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 84 G C 0.358 175.254 174.900 -0.006 0.000 0.989 84 G CA 0.526 45.600 45.100 -0.042 0.000 0.676 84 G HN 0.321 nan 8.290 nan 0.000 0.522 85 T N 0.326 114.891 114.554 0.019 0.000 2.867 85 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 85 T C -0.397 174.436 174.700 0.223 0.000 1.000 85 T CA -0.228 61.941 62.100 0.114 0.000 1.042 85 T CB 2.254 71.248 68.868 0.210 0.000 0.973 85 T HN 0.825 nan 8.240 nan 0.000 0.465 86 L N 2.767 124.087 121.223 0.162 0.000 2.410 86 L HA 0.503 4.843 4.340 -0.000 0.000 0.270 86 L C -1.577 175.382 176.870 0.148 0.000 0.983 86 L CA -0.778 54.196 54.840 0.224 0.000 0.822 86 L CB 1.351 43.502 42.059 0.154 0.000 1.285 86 L HN 0.634 nan 8.230 nan 0.000 0.409 87 Y N 5.053 125.448 120.300 0.159 0.000 2.594 87 Y HA 0.182 4.731 4.550 -0.000 0.000 0.344 87 Y C -0.514 175.510 175.900 0.207 0.000 1.185 87 Y CA 0.284 58.419 58.100 0.059 0.000 1.565 87 Y CB -0.200 38.179 38.460 -0.136 0.000 1.415 87 Y HN 0.513 nan 8.280 nan 0.000 0.488 88 Y N 4.222 124.636 120.300 0.189 0.000 2.650 88 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 88 Y C -0.355 175.711 175.900 0.278 0.000 1.165 88 Y CA -1.308 56.911 58.100 0.199 0.000 1.473 88 Y CB -0.131 38.398 38.460 0.115 0.000 1.224 88 Y HN 0.418 nan 8.280 nan 0.000 0.533 89 F N 8.180 128.012 119.950 -0.197 0.000 2.487 89 F HA 0.246 4.773 4.527 -0.000 0.000 0.364 89 F C 0.571 176.085 175.800 -0.478 0.000 1.126 89 F CA -0.621 57.247 58.000 -0.219 0.000 1.135 89 F CB 0.072 39.015 39.000 -0.095 0.000 1.127 89 F HN 0.381 nan 8.300 nan 0.000 0.559 90 V N 3.563 123.200 119.914 -0.460 0.000 3.528 90 V HA 0.732 4.852 4.120 -0.000 0.000 0.294 90 V C 0.611 176.414 176.094 -0.484 0.000 1.404 90 V CA 0.582 62.559 62.300 -0.539 0.000 1.065 90 V CB -0.292 31.384 31.823 -0.245 0.000 0.904 90 V HN 1.033 nan 8.190 nan 0.000 0.435 91 G N -0.888 107.572 108.800 -0.567 0.000 2.328 91 G HA2 0.507 4.467 3.960 -0.000 0.000 0.295 91 G HA3 0.507 4.467 3.960 -0.000 0.000 0.295 91 G C -1.342 173.511 174.900 -0.079 0.000 1.413 91 G CA 0.199 45.090 45.100 -0.348 0.000 0.817 91 G HN 0.858 nan 8.290 nan 0.000 0.546 92 S N -0.797 114.898 115.700 -0.009 0.000 2.587 92 S HA 0.733 5.203 4.470 -0.000 0.000 0.269 92 S C -2.298 172.318 174.600 0.027 0.000 1.154 92 S CA -0.638 57.617 58.200 0.092 0.000 0.824 92 S CB 2.208 65.532 63.200 0.208 0.000 1.118 92 S HN 0.668 nan 8.310 nan 0.000 0.462 93 D N 1.370 121.780 120.400 0.016 0.000 2.581 93 D HA 0.429 5.069 4.640 -0.000 0.000 0.232 93 D C -0.883 175.398 176.300 -0.032 0.000 1.143 93 D CA -0.468 53.526 54.000 -0.010 0.000 0.881 93 D CB 1.606 42.397 40.800 -0.014 0.000 1.500 93 D HN 0.730 nan 8.370 nan 0.000 0.458 94 K N 0.237 120.614 120.400 -0.037 0.000 3.156 94 K HA -0.246 4.074 4.320 -0.000 0.000 0.266 94 K C 0.006 176.546 176.600 -0.101 0.000 0.966 94 K CA 0.086 56.339 56.287 -0.057 0.000 0.719 94 K CB -1.312 31.157 32.500 -0.053 0.000 1.333 94 K HN 0.219 nan 8.250 nan 0.000 0.468 95 L N 0.833 121.991 121.223 -0.109 0.000 2.361 95 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 95 L C -0.151 176.555 176.870 -0.273 0.000 1.113 95 L CA 0.431 55.145 54.840 -0.209 0.000 0.849 95 L CB 0.487 42.457 42.059 -0.148 0.000 1.155 95 L HN 0.142 nan 8.230 nan 0.000 0.452 96 R N 4.234 124.487 120.500 -0.412 0.000 2.604 96 R HA 0.603 4.943 4.340 -0.000 0.000 0.281 96 R C -1.682 174.332 176.300 -0.476 0.000 1.020 96 R CA -0.363 55.541 56.100 -0.327 0.000 0.899 96 R CB 1.490 31.708 30.300 -0.136 0.000 1.205 96 R HN 0.536 nan 8.270 nan 0.000 0.450 97 F N 2.155 122.110 119.950 0.008 0.000 2.482 97 F HA 0.491 5.018 4.527 -0.000 0.000 0.331 97 F C 1.403 177.215 175.800 0.020 0.000 1.115 97 F CA -0.632 57.374 58.000 0.011 0.000 0.955 97 F CB 2.057 41.066 39.000 0.014 0.000 1.136 97 F HN 0.278 nan 8.300 nan 0.000 0.452 98 R N 1.447 122.060 120.500 0.188 0.000 2.365 98 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 98 R C -0.604 175.762 176.300 0.110 0.000 0.899 98 R CA 0.128 56.300 56.100 0.120 0.000 1.059 98 R CB 0.596 30.945 30.300 0.081 0.000 1.086 98 R HN 0.846 nan 8.270 nan 0.000 0.522 99 Q N 0.178 120.055 119.800 0.127 0.000 2.776 99 Q HA 0.272 4.612 4.340 -0.000 0.000 0.248 99 Q C -3.104 172.951 176.000 0.092 0.000 0.990 99 Q CA -1.548 54.312 55.803 0.094 0.000 0.953 99 Q CB 1.411 30.192 28.738 0.072 0.000 1.801 99 Q HN -0.218 nan 8.270 nan 0.000 0.448 100 P HA 0.112 nan 4.420 nan 0.000 0.269 100 P C -0.582 176.769 177.300 0.086 0.000 1.215 100 P CA -0.232 62.915 63.100 0.078 0.000 0.780 100 P CB 0.885 32.644 31.700 0.098 0.000 0.898 101 V N 3.373 123.342 119.914 0.092 0.000 2.472 101 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 101 V C 0.636 176.831 176.094 0.169 0.000 1.037 101 V CA -0.474 61.889 62.300 0.106 0.000 0.908 101 V CB 1.027 32.900 31.823 0.083 0.000 0.985 101 V HN 0.381 nan 8.190 nan 0.000 0.454 102 L N 4.422 125.734 121.223 0.148 0.000 2.283 102 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 102 L C -2.662 174.273 176.870 0.109 0.000 1.027 102 L CA -2.420 52.505 54.840 0.141 0.000 0.828 102 L CB 1.907 44.006 42.059 0.067 0.000 1.380 102 L HN 0.345 nan 8.230 nan 0.000 0.425 103 P HA 0.084 nan 4.420 nan 0.000 0.265 103 P C 0.688 177.977 177.300 -0.018 0.000 1.187 103 P CA 1.063 64.107 63.100 -0.094 0.000 0.766 103 P CB 0.637 32.117 31.700 -0.368 0.000 0.820 104 G N 1.512 110.325 108.800 0.021 0.000 2.258 104 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 104 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 104 G C 0.084 175.001 174.900 0.028 0.000 1.006 104 G CA -0.217 44.892 45.100 0.014 0.000 0.620 104 G HN 0.508 nan 8.290 nan 0.000 0.511 105 D N 0.701 121.131 120.400 0.051 0.000 2.357 105 D HA 0.448 5.088 4.640 -0.000 0.000 0.242 105 D C 0.495 176.823 176.300 0.046 0.000 1.153 105 D CA 0.259 54.285 54.000 0.044 0.000 0.918 105 D CB 0.828 41.665 40.800 0.062 0.000 1.181 105 D HN 0.395 nan 8.370 nan 0.000 0.435 106 Q N 1.815 121.622 119.800 0.010 0.000 2.425 106 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 106 Q C -1.185 174.822 176.000 0.012 0.000 1.032 106 Q CA -0.889 54.912 55.803 -0.003 0.000 0.798 106 Q CB 0.819 29.475 28.738 -0.136 0.000 1.210 106 Q HN 0.286 nan 8.270 nan 0.000 0.491 107 L N 4.126 125.384 121.223 0.059 0.000 2.418 107 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 107 L C -0.661 176.226 176.870 0.029 0.000 1.135 107 L CA 0.765 55.624 54.840 0.032 0.000 0.870 107 L CB 0.892 42.967 42.059 0.028 0.000 1.154 107 L HN 0.573 nan 8.230 nan 0.000 0.462 108 Q N 5.945 125.719 119.800 -0.044 0.000 2.303 108 Q HA 0.505 4.845 4.340 -0.000 0.000 0.257 108 Q C -1.227 174.631 176.000 -0.236 0.000 0.941 108 Q CA -0.294 55.443 55.803 -0.109 0.000 0.931 108 Q CB 1.482 30.116 28.738 -0.174 0.000 1.215 108 Q HN 0.601 nan 8.270 nan 0.000 0.437 109 L N 3.326 124.448 121.223 -0.168 0.000 2.296 109 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 109 L C -0.474 176.354 176.870 -0.070 0.000 1.023 109 L CA -0.577 54.175 54.840 -0.147 0.000 0.812 109 L CB 0.812 42.820 42.059 -0.085 0.000 1.223 109 L HN 0.619 nan 8.230 nan 0.000 0.421 110 H N 2.057 121.145 119.070 0.030 0.000 2.538 110 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 110 H C -0.682 174.677 175.328 0.051 0.000 1.109 110 H CA -0.884 55.194 56.048 0.049 0.000 1.192 110 H CB 2.287 32.100 29.762 0.086 0.000 1.555 110 H HN 0.740 nan 8.280 nan 0.000 0.518 111 A N 3.176 126.096 122.820 0.166 0.000 2.398 111 A HA 0.482 4.802 4.320 -0.000 0.000 0.301 111 A C -1.079 176.621 177.584 0.193 0.000 1.041 111 A CA -0.769 51.340 52.037 0.120 0.000 0.711 111 A CB 1.391 20.358 19.000 -0.055 0.000 1.240 111 A HN 0.681 nan 8.150 nan 0.000 0.420 112 K N 2.734 123.289 120.400 0.259 0.000 2.463 112 K HA 0.485 4.805 4.320 -0.000 0.000 0.255 112 K C -1.080 175.706 176.600 0.311 0.000 0.942 112 K CA -0.628 55.811 56.287 0.252 0.000 0.814 112 K CB 0.931 33.528 32.500 0.161 0.000 1.122 112 K HN 0.623 nan 8.250 nan 0.000 0.425 113 F N 5.518 125.593 119.950 0.208 0.000 2.607 113 F HA 0.020 4.547 4.527 -0.000 0.000 0.374 113 F C 0.414 176.189 175.800 -0.042 0.000 1.104 113 F CA 0.599 58.625 58.000 0.043 0.000 1.296 113 F CB 0.390 39.430 39.000 0.066 0.000 1.085 113 F HN 0.587 nan 8.300 nan 0.000 0.584 114 I N 2.305 122.266 120.570 -1.015 0.000 3.345 114 I HA 0.105 4.275 4.170 -0.000 0.000 0.258 114 I C 0.225 175.705 176.117 -1.062 0.000 1.134 114 I CA 0.692 61.555 61.300 -0.728 0.000 1.457 114 I CB 0.199 37.947 38.000 -0.421 0.000 1.425 114 I HN 0.659 nan 8.210 nan 0.000 0.461 115 S N -0.580 114.294 115.700 -1.377 0.000 2.595 115 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 115 S C -1.360 172.868 174.600 -0.620 0.000 1.145 115 S CA -0.725 56.952 58.200 -0.872 0.000 0.825 115 S CB 2.341 65.306 63.200 -0.391 0.000 1.107 115 S HN -0.063 nan 8.310 nan 0.000 0.461 116 V N 1.109 120.853 119.914 -0.284 0.000 2.623 116 V HA 0.829 4.949 4.120 -0.000 0.000 0.304 116 V C -1.292 174.633 176.094 -0.281 0.000 1.054 116 V CA -0.498 61.551 62.300 -0.418 0.000 0.882 116 V CB 1.777 33.112 31.823 -0.814 0.000 1.002 116 V HN 1.131 nan 8.190 nan 0.000 0.424 117 K N 7.123 127.390 120.400 -0.222 0.000 2.423 117 K HA 0.688 5.007 4.320 -0.000 0.000 0.234 117 K C 0.658 177.200 176.600 -0.097 0.000 1.051 117 K CA -0.093 56.118 56.287 -0.127 0.000 1.021 117 K CB 0.200 32.652 32.500 -0.080 0.000 1.474 117 K HN 0.836 nan 8.250 nan 0.000 0.474 118 R N 0.260 120.696 120.500 -0.106 0.000 3.768 118 R HA -0.294 4.045 4.340 -0.000 0.000 0.222 118 R C 0.917 177.211 176.300 -0.009 0.000 0.589 118 R CA 2.178 58.250 56.100 -0.046 0.000 1.078 118 R CB -2.129 28.168 30.300 -0.005 0.000 0.882 118 R HN 0.699 nan 8.270 nan 0.000 0.602 119 S N 0.678 116.421 115.700 0.072 0.000 2.511 119 S HA 0.272 4.742 4.470 -0.000 0.000 0.214 119 S C 0.779 175.581 174.600 0.337 0.000 0.997 119 S CA -0.311 58.017 58.200 0.213 0.000 0.908 119 S CB 0.518 63.818 63.200 0.166 0.000 0.803 119 S HN 0.281 nan 8.310 nan 0.000 0.504 120 I N 3.216 123.896 120.570 0.184 0.000 2.301 120 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 120 I C -0.765 175.464 176.117 0.187 0.000 1.046 120 I CA -0.841 60.594 61.300 0.226 0.000 1.282 120 I CB -0.539 37.522 38.000 0.103 0.000 1.409 120 I HN 0.342 nan 8.210 nan 0.000 0.484 121 W N 6.791 128.164 121.300 0.121 0.000 2.516 121 W HA 0.523 5.183 4.660 -0.000 0.000 0.343 121 W C 0.094 176.562 176.519 -0.085 0.000 1.094 121 W CA -0.653 56.708 57.345 0.026 0.000 1.250 121 W CB 0.967 30.547 29.460 0.200 0.000 1.308 121 W HN 0.212 nan 8.180 nan 0.000 0.588 122 K N 2.105 122.401 120.400 -0.173 0.000 2.471 122 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 122 K C -1.561 174.764 176.600 -0.458 0.000 0.938 122 K CA -0.804 55.375 56.287 -0.179 0.000 0.796 122 K CB 1.892 34.277 32.500 -0.192 0.000 1.161 122 K HN 0.211 nan 8.250 nan 0.000 0.425 123 F N 0.480 120.427 119.950 -0.005 0.000 2.577 123 F HA 0.218 4.745 4.527 -0.000 0.000 0.318 123 F C 0.055 175.830 175.800 -0.041 0.000 1.065 123 F CA -0.908 57.080 58.000 -0.020 0.000 0.929 123 F CB 1.677 40.682 39.000 0.009 0.000 1.237 123 F HN 0.403 nan 8.300 nan 0.000 0.468 124 D N 1.749 122.245 120.400 0.160 0.000 2.373 124 D HA 0.439 5.079 4.640 -0.000 0.000 0.227 124 D C -1.319 175.042 176.300 0.102 0.000 1.091 124 D CA 0.028 54.078 54.000 0.083 0.000 0.840 124 D CB 0.645 41.506 40.800 0.102 0.000 1.060 124 D HN 0.455 nan 8.370 nan 0.000 0.502 125 C N 3.539 122.801 119.300 -0.063 0.000 2.456 125 C HA 0.704 5.164 4.460 -0.000 0.000 0.325 125 C C -0.541 174.235 174.990 -0.356 0.000 1.217 125 C CA -0.637 58.330 59.018 -0.085 0.000 1.687 125 C CB 0.641 28.322 27.740 -0.100 0.000 2.270 125 C HN 0.720 nan 8.230 nan 0.000 0.499 126 H N -0.077 119.010 119.070 0.029 0.000 2.961 126 H HA 0.738 5.294 4.556 -0.000 0.000 0.371 126 H C -0.448 174.847 175.328 -0.055 0.000 1.190 126 H CA -0.084 55.973 56.048 0.015 0.000 1.138 126 H CB 1.523 31.346 29.762 0.100 0.000 1.816 126 H HN 0.916 nan 8.280 nan 0.000 0.551 127 A N 1.192 124.036 122.820 0.040 0.000 2.414 127 A HA 0.759 5.079 4.320 -0.000 0.000 0.306 127 A C -0.662 176.904 177.584 -0.030 0.000 1.054 127 A CA -0.396 51.609 52.037 -0.053 0.000 0.724 127 A CB 1.140 20.124 19.000 -0.028 0.000 1.267 127 A HN 0.809 nan 8.150 nan 0.000 0.418 128 T N -1.707 112.794 114.554 -0.089 0.000 2.894 128 T HA 0.691 5.041 4.350 -0.000 0.000 0.309 128 T C -1.254 173.427 174.700 -0.031 0.000 1.208 128 T CA -0.654 61.425 62.100 -0.036 0.000 1.016 128 T CB 1.356 70.207 68.868 -0.029 0.000 1.192 128 T HN 0.932 nan 8.240 nan 0.000 0.491 129 V N 2.481 122.394 119.914 -0.002 0.000 2.483 129 V HA 0.416 4.536 4.120 -0.000 0.000 0.297 129 V C -0.465 175.630 176.094 0.001 0.000 1.027 129 V CA -0.555 61.745 62.300 -0.000 0.000 0.855 129 V CB 1.252 33.086 31.823 0.018 0.000 0.995 129 V HN 1.159 nan 8.190 nan 0.000 0.424 130 D N 3.525 123.919 120.400 -0.011 0.000 2.772 130 D HA -0.218 4.422 4.640 -0.000 0.000 0.233 130 D C 0.592 176.894 176.300 0.004 0.000 1.143 130 D CA 1.349 55.345 54.000 -0.007 0.000 0.700 130 D CB -0.767 40.032 40.800 -0.003 0.000 1.076 130 D HN 1.074 nan 8.370 nan 0.000 0.430 131 D N -1.948 118.457 120.400 0.009 0.000 2.978 131 D HA -0.221 4.418 4.640 -0.000 0.000 0.205 131 D C 0.100 176.417 176.300 0.029 0.000 1.093 131 D CA 1.618 55.635 54.000 0.027 0.000 1.006 131 D CB -0.561 40.254 40.800 0.024 0.000 1.116 131 D HN 0.469 nan 8.370 nan 0.000 0.419 132 K N 1.170 121.584 120.400 0.023 0.000 2.172 132 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 132 K C -2.369 174.253 176.600 0.037 0.000 1.013 132 K CA -1.760 54.544 56.287 0.028 0.000 0.913 132 K CB 1.003 33.518 32.500 0.025 0.000 1.055 132 K HN -0.003 nan 8.250 nan 0.000 0.461 133 P HA -0.064 nan 4.420 nan 0.000 0.267 133 P C -0.101 177.238 177.300 0.064 0.000 1.200 133 P CA 0.102 63.239 63.100 0.062 0.000 0.772 133 P CB 1.054 32.795 31.700 0.068 0.000 0.855 134 V N 1.270 121.228 119.914 0.074 0.000 3.161 134 V HA 0.132 4.252 4.120 -0.000 0.000 0.228 134 V C 0.695 176.867 176.094 0.129 0.000 1.415 134 V CA 0.647 63.004 62.300 0.096 0.000 1.285 134 V CB 1.038 32.910 31.823 0.082 0.000 1.100 134 V HN 0.776 nan 8.190 nan 0.000 0.478 135 C N 0.461 119.805 119.300 0.073 0.000 3.170 135 C HA 0.785 5.245 4.460 -0.000 0.000 0.319 135 C C -1.038 173.890 174.990 -0.102 0.000 1.260 135 C CA 0.149 59.154 59.018 -0.023 0.000 1.374 135 C CB 1.324 29.087 27.740 0.038 0.000 1.739 135 C HN 0.614 nan 8.230 nan 0.000 0.479 136 S N 2.718 118.270 115.700 -0.246 0.000 2.535 136 S HA 0.945 5.415 4.470 -0.000 0.000 0.272 136 S C -0.902 173.495 174.600 -0.338 0.000 1.149 136 S CA 0.136 58.142 58.200 -0.323 0.000 0.888 136 S CB 1.332 64.388 63.200 -0.241 0.000 1.110 136 S HN 2.523 nan 8.310 nan 0.000 0.463 137 A N 1.497 124.114 122.820 -0.338 0.000 2.567 137 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 137 A C -1.754 175.738 177.584 -0.153 0.000 1.048 137 A CA -0.890 51.016 52.037 -0.219 0.000 0.661 137 A CB 0.879 19.761 19.000 -0.197 0.000 1.288 137 A HN 0.816 nan 8.150 nan 0.000 0.424 138 E N 1.221 121.378 120.200 -0.071 0.000 2.109 138 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 138 E C -0.843 175.793 176.600 0.061 0.000 0.954 138 E CA -0.570 55.823 56.400 -0.011 0.000 0.779 138 E CB 1.196 30.887 29.700 -0.015 0.000 1.093 138 E HN 0.417 nan 8.360 nan 0.000 0.401 139 I N 4.924 125.562 120.570 0.114 0.000 2.315 139 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 139 I C 0.184 176.485 176.117 0.306 0.000 1.006 139 I CA -0.404 61.022 61.300 0.210 0.000 1.265 139 I CB 0.453 38.508 38.000 0.093 0.000 1.387 139 I HN 0.450 nan 8.210 nan 0.000 0.475 140 I N 5.964 126.720 120.570 0.310 0.000 2.321 140 I HA 0.369 4.538 4.170 -0.000 0.000 0.291 140 I C -0.182 176.126 176.117 0.318 0.000 0.998 140 I CA -0.230 61.224 61.300 0.258 0.000 1.227 140 I CB 1.450 39.524 38.000 0.123 0.000 1.368 140 I HN 0.497 nan 8.210 nan 0.000 0.466 141 C N 4.518 124.060 119.300 0.402 0.000 2.667 141 C HA 0.876 5.336 4.460 -0.000 0.000 0.323 141 C C 0.296 175.518 174.990 0.387 0.000 1.214 141 C CA -0.569 58.692 59.018 0.404 0.000 1.721 141 C CB 1.605 29.664 27.740 0.531 0.000 2.275 141 C HN 0.817 nan 8.230 nan 0.000 0.491 142 A N 1.056 124.063 122.820 0.311 0.000 2.310 142 A HA 0.572 4.892 4.320 -0.000 0.000 0.304 142 A C -0.532 177.164 177.584 0.187 0.000 1.231 142 A CA -0.240 51.966 52.037 0.282 0.000 0.799 142 A CB 0.336 19.498 19.000 0.270 0.000 1.162 142 A HN 0.888 nan 8.150 nan 0.000 0.486 143 E N 2.530 122.778 120.200 0.080 0.000 2.220 143 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 143 E C -0.184 176.401 176.600 -0.025 0.000 1.099 143 E CA -0.008 56.265 56.400 -0.212 0.000 0.907 143 E CB 0.281 29.787 29.700 -0.324 0.000 1.022 143 E HN 0.530 nan 8.360 nan 0.000 0.428 144 R N 3.011 123.505 120.500 -0.010 0.000 2.905 144 R HA 0.360 4.700 4.340 -0.000 0.000 0.260 144 R C -0.760 175.541 176.300 0.002 0.000 1.086 144 R CA -0.945 55.163 56.100 0.014 0.000 0.978 144 R CB 0.809 31.120 30.300 0.018 0.000 1.215 144 R HN 0.386 nan 8.270 nan 0.000 0.480 145 K N 1.663 122.059 120.400 -0.006 0.000 2.258 145 K HA 0.163 4.483 4.320 -0.000 0.000 0.284 145 K C 0.242 176.825 176.600 -0.029 0.000 1.051 145 K CA -0.517 55.765 56.287 -0.008 0.000 0.923 145 K CB 0.669 33.163 32.500 -0.010 0.000 1.046 145 K HN 0.310 nan 8.250 nan 0.000 0.474 146 L N 0.000 121.211 121.223 -0.021 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 146 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502