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 1sst_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLDVWQHIR QEAKELAENE PMLASFFHST ILKHQNLGGA LSYLLANKLA DATA SEQUENCE NPIMPAISLR EIIEEAYQSN PSIIDCAACD IQAVRHRDPA VELWSTPLLY DATA SEQUENCE LKGFHAIQSY RITHYLWNQN RKSLALYLQN QISVAFDVDI HPAAKIGHGI DATA SEQUENCE MFDHATGIVV GETSVIENDV SILQGVTLGG TXXXXXDRHP KVREGVMIGA DATA SEQUENCE GAKILGNIEV GKYAKIGANS VVLNPVPEYA TAAGVPARIV 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 2.751 117.306 114.554 0.001 0.000 2.770 2 T HA -0.048 4.301 4.350 -0.002 0.000 0.263 2 T C 1.486 176.210 174.700 0.040 0.000 1.039 2 T CA 1.426 63.533 62.100 0.011 0.000 1.142 2 T CB -0.032 68.814 68.868 -0.038 0.000 0.868 2 T HN 0.549 nan 8.240 nan 0.000 0.435 3 L N 2.255 123.486 121.223 0.013 0.000 2.127 3 L HA -0.120 4.219 4.340 -0.002 0.000 0.211 3 L C 1.662 178.508 176.870 -0.040 0.000 1.089 3 L CA 1.894 56.753 54.840 0.032 0.000 0.757 3 L CB -0.783 41.274 42.059 -0.003 0.000 0.899 3 L HN 0.320 nan 8.230 nan 0.000 0.434 4 D N -1.839 118.489 120.400 -0.120 0.000 2.137 4 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 4 D C 2.080 178.135 176.300 -0.408 0.000 0.970 4 D CA 1.180 55.004 54.000 -0.294 0.000 0.837 4 D CB -0.741 39.901 40.800 -0.263 0.000 0.981 4 D HN 0.182 nan 8.370 nan 0.000 0.475 5 V N 0.390 120.138 119.914 -0.276 0.000 2.287 5 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 5 V C 2.088 178.118 176.094 -0.106 0.000 1.053 5 V CA 1.640 63.751 62.300 -0.316 0.000 1.027 5 V CB -0.850 31.003 31.823 0.050 0.000 0.646 5 V HN 0.453 nan 8.190 nan 0.000 0.447 6 W N 0.417 121.614 121.300 -0.171 0.000 2.358 6 W HA -0.268 4.391 4.660 -0.002 0.000 0.303 6 W C 2.476 178.908 176.519 -0.145 0.000 1.208 6 W CA 1.848 59.124 57.345 -0.114 0.000 1.274 6 W CB -0.026 29.383 29.460 -0.084 0.000 1.138 6 W HN 0.257 nan 8.180 nan 0.000 0.515 7 Q N -0.393 119.223 119.800 -0.307 0.000 2.119 7 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 7 Q C 1.931 177.672 176.000 -0.433 0.000 0.972 7 Q CA 1.936 57.478 55.803 -0.436 0.000 0.847 7 Q CB -0.903 27.630 28.738 -0.341 0.000 0.903 7 Q HN 0.495 nan 8.270 nan 0.000 0.433 8 H N -0.964 117.822 119.070 -0.472 0.000 2.321 8 H HA -0.056 4.500 4.556 -0.001 0.000 0.300 8 H C 1.863 176.973 175.328 -0.363 0.000 1.087 8 H CA 1.332 57.076 56.048 -0.507 0.000 1.319 8 H CB 0.078 29.200 29.762 -1.068 0.000 1.379 8 H HN 0.185 nan 8.280 nan 0.000 0.501 9 I N 0.466 120.909 120.570 -0.212 0.000 2.163 9 I HA -0.315 3.854 4.170 -0.002 0.000 0.243 9 I C 2.425 178.320 176.117 -0.370 0.000 1.085 9 I CA 1.336 62.526 61.300 -0.184 0.000 1.347 9 I CB -0.250 37.693 38.000 -0.096 0.000 1.044 9 I HN 0.249 nan 8.210 nan 0.000 0.408 10 R N 0.611 120.727 120.500 -0.640 0.000 2.081 10 R HA -0.228 4.111 4.340 -0.002 0.000 0.235 10 R C 2.383 178.468 176.300 -0.358 0.000 1.131 10 R CA 1.860 57.596 56.100 -0.606 0.000 0.960 10 R CB -0.460 29.397 30.300 -0.737 0.000 0.856 10 R HN 0.592 nan 8.270 nan 0.000 0.436 11 Q N 0.861 120.489 119.800 -0.286 0.000 2.170 11 Q HA -0.172 4.167 4.340 -0.002 0.000 0.203 11 Q C 1.391 177.289 176.000 -0.170 0.000 0.976 11 Q CA 1.530 57.218 55.803 -0.190 0.000 0.858 11 Q CB -0.109 28.549 28.738 -0.133 0.000 0.907 11 Q HN 0.426 nan 8.270 nan 0.000 0.433 12 E N 1.292 121.393 120.200 -0.164 0.000 2.028 12 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 12 E C 2.216 178.648 176.600 -0.280 0.000 0.988 12 E CA 0.978 57.284 56.400 -0.157 0.000 0.799 12 E CB -0.243 29.407 29.700 -0.084 0.000 0.755 12 E HN 0.535 nan 8.360 nan 0.000 0.447 13 A N 1.770 124.395 122.820 -0.325 0.000 1.948 13 A HA -0.293 4.026 4.320 -0.002 0.000 0.220 13 A C 1.968 179.273 177.584 -0.465 0.000 1.177 13 A CA 1.889 53.645 52.037 -0.469 0.000 0.636 13 A CB -0.416 18.407 19.000 -0.294 0.000 0.815 13 A HN 0.073 nan 8.150 nan 0.000 0.449 14 K N -0.379 119.832 120.400 -0.315 0.000 2.002 14 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 14 K C 2.032 178.512 176.600 -0.200 0.000 1.048 14 K CA 1.738 57.884 56.287 -0.236 0.000 0.930 14 K CB -0.218 32.181 32.500 -0.167 0.000 0.714 14 K HN 0.653 nan 8.250 nan 0.000 0.438 15 E N 0.766 120.851 120.200 -0.191 0.000 2.077 15 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 15 E C 2.076 178.575 176.600 -0.169 0.000 0.989 15 E CA 0.993 57.309 56.400 -0.141 0.000 0.800 15 E CB -0.125 29.509 29.700 -0.110 0.000 0.746 15 E HN 0.200 nan 8.360 nan 0.000 0.452 16 L N 0.699 121.734 121.223 -0.312 0.000 2.046 16 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 16 L C 2.621 179.337 176.870 -0.256 0.000 1.077 16 L CA 1.093 55.700 54.840 -0.389 0.000 0.747 16 L CB -0.508 41.019 42.059 -0.887 0.000 0.896 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 A N -0.671 121.958 122.820 -0.318 0.000 1.933 17 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 17 A C 2.269 179.904 177.584 0.084 0.000 1.175 17 A CA 1.348 53.444 52.037 0.098 0.000 0.628 17 A CB -0.380 18.636 19.000 0.027 0.000 0.814 17 A HN 0.349 nan 8.150 nan 0.000 0.444 18 E N 0.120 120.318 120.200 -0.004 0.000 2.110 18 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 18 E C 1.321 177.942 176.600 0.034 0.000 0.988 18 E CA 1.401 57.812 56.400 0.019 0.000 0.804 18 E CB -0.287 29.405 29.700 -0.013 0.000 0.745 18 E HN 0.810 nan 8.360 nan 0.000 0.458 19 N N 0.093 118.809 118.700 0.027 0.000 2.373 19 N HA -0.058 4.681 4.740 -0.002 0.000 0.181 19 N C 0.044 175.601 175.510 0.079 0.000 1.082 19 N CA 0.017 53.092 53.050 0.042 0.000 0.885 19 N CB 0.478 38.978 38.487 0.022 0.000 0.977 19 N HN -0.120 nan 8.380 nan 0.000 0.462 20 E N 0.354 120.632 120.200 0.130 0.000 2.731 20 E HA 0.247 4.596 4.350 -0.002 0.000 0.248 20 E C -2.200 174.504 176.600 0.174 0.000 1.084 20 E CA -2.379 54.117 56.400 0.159 0.000 0.776 20 E CB 1.104 30.940 29.700 0.227 0.000 1.404 20 E HN -0.122 nan 8.360 nan 0.000 0.395 21 P HA -0.194 nan 4.420 nan 0.000 0.217 21 P C 1.187 178.555 177.300 0.113 0.000 1.151 21 P CA 1.286 64.455 63.100 0.114 0.000 0.849 21 P CB 0.143 31.890 31.700 0.078 0.000 0.787 22 M N -2.515 117.140 119.600 0.091 0.000 2.460 22 M HA -0.018 4.461 4.480 -0.002 0.000 0.263 22 M C 1.499 177.836 176.300 0.063 0.000 1.071 22 M CA 1.100 56.439 55.300 0.065 0.000 1.096 22 M CB -1.132 31.489 32.600 0.036 0.000 1.408 22 M HN 0.023 nan 8.290 nan 0.000 0.463 23 L N -0.499 120.783 121.223 0.098 0.000 2.766 23 L HA 0.378 4.717 4.340 -0.002 0.000 0.242 23 L C 2.137 179.094 176.870 0.144 0.000 1.136 23 L CA 0.307 55.163 54.840 0.028 0.000 0.933 23 L CB -0.569 41.446 42.059 -0.073 0.000 1.241 23 L HN 0.142 nan 8.230 nan 0.000 0.522 24 A N -0.327 122.661 122.820 0.280 0.000 1.927 24 A HA -0.291 4.028 4.320 -0.002 0.000 0.220 24 A C 2.450 180.251 177.584 0.363 0.000 1.185 24 A CA 2.389 54.651 52.037 0.374 0.000 0.639 24 A CB -0.861 18.320 19.000 0.302 0.000 0.820 24 A HN 0.578 nan 8.150 nan 0.000 0.451 25 S N -1.144 114.708 115.700 0.253 0.000 2.382 25 S HA -0.189 4.280 4.470 -0.002 0.000 0.228 25 S C 1.825 176.549 174.600 0.207 0.000 1.027 25 S CA 1.437 59.769 58.200 0.219 0.000 0.991 25 S CB -0.808 62.482 63.200 0.150 0.000 0.823 25 S HN 0.614 nan 8.310 nan 0.000 0.469 26 F N 1.990 121.937 119.950 -0.006 0.000 2.102 26 F HA 0.037 4.563 4.527 -0.002 0.000 0.298 26 F C 1.828 177.585 175.800 -0.071 0.000 1.105 26 F CA 1.137 59.086 58.000 -0.085 0.000 1.239 26 F CB -0.598 38.251 39.000 -0.252 0.000 0.991 26 F HN 0.184 nan 8.300 nan 0.000 0.474 27 F N -0.526 119.477 119.950 0.090 0.000 2.171 27 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 27 F C 2.740 178.426 175.800 -0.190 0.000 1.090 27 F CA 1.380 59.314 58.000 -0.110 0.000 1.293 27 F CB -0.637 38.327 39.000 -0.060 0.000 1.013 27 F HN 0.069 nan 8.300 nan 0.000 0.486 28 H N -0.414 118.719 119.070 0.104 0.000 2.326 28 H HA -0.105 4.450 4.556 -0.002 0.000 0.301 28 H C 2.512 177.754 175.328 -0.144 0.000 1.081 28 H CA 1.850 57.893 56.048 -0.008 0.000 1.334 28 H CB -0.522 29.244 29.762 0.007 0.000 1.385 28 H HN 0.249 nan 8.280 nan 0.000 0.504 29 S N 0.201 115.869 115.700 -0.053 0.000 2.436 29 S HA -0.108 4.361 4.470 -0.002 0.000 0.228 29 S C 2.233 176.488 174.600 -0.574 0.000 1.014 29 S CA 1.362 59.388 58.200 -0.290 0.000 0.950 29 S CB -0.473 62.658 63.200 -0.115 0.000 0.784 29 S HN 0.551 nan 8.310 nan 0.000 0.504 30 T N -0.305 114.045 114.554 -0.341 0.000 2.939 30 T HA 0.316 4.665 4.350 -0.002 0.000 0.254 30 T C 1.707 176.471 174.700 0.107 0.000 1.041 30 T CA 0.673 62.655 62.100 -0.198 0.000 1.142 30 T CB -0.389 68.252 68.868 -0.379 0.000 0.874 30 T HN 0.444 nan 8.240 nan 0.000 0.452 31 I N -0.159 120.454 120.570 0.072 0.000 3.534 31 I HA 0.269 4.438 4.170 -0.002 0.000 0.251 31 I C 2.261 178.481 176.117 0.172 0.000 1.136 31 I CA -0.094 61.351 61.300 0.241 0.000 1.475 31 I CB -0.042 38.008 38.000 0.083 0.000 1.526 31 I HN 0.023 nan 8.210 nan 0.000 0.454 32 L N 1.922 123.140 121.223 -0.007 0.000 2.089 32 L HA -0.248 4.091 4.340 -0.002 0.000 0.213 32 L C 2.389 179.272 176.870 0.021 0.000 1.079 32 L CA 1.903 56.729 54.840 -0.023 0.000 0.758 32 L CB -0.783 41.224 42.059 -0.087 0.000 0.891 32 L HN 0.402 nan 8.230 nan 0.000 0.433 33 K N -1.446 118.899 120.400 -0.092 0.000 2.459 33 K HA 0.001 4.320 4.320 -0.002 0.000 0.193 33 K C 0.451 176.896 176.600 -0.257 0.000 1.030 33 K CA 0.266 56.438 56.287 -0.193 0.000 1.026 33 K CB -0.002 32.312 32.500 -0.310 0.000 0.809 33 K HN 0.286 nan 8.250 nan 0.000 0.504 34 H N 0.691 119.836 119.070 0.125 0.000 2.508 34 H HA 0.148 4.703 4.556 -0.002 0.000 0.344 34 H C 0.162 175.645 175.328 0.259 0.000 1.192 34 H CA -0.443 55.691 56.048 0.145 0.000 1.290 34 H CB 1.968 31.795 29.762 0.108 0.000 1.571 34 H HN 0.046 nan 8.280 nan 0.000 0.555 35 Q N 0.236 120.193 119.800 0.263 0.000 2.392 35 Q HA 0.054 4.393 4.340 -0.002 0.000 0.219 35 Q C -0.314 175.749 176.000 0.105 0.000 0.895 35 Q CA 0.309 56.248 55.803 0.227 0.000 0.929 35 Q CB 0.478 29.281 28.738 0.107 0.000 1.077 35 Q HN 0.693 nan 8.270 nan 0.000 0.532 36 N N -2.524 115.951 118.700 -0.375 0.000 2.853 36 N HA 0.148 4.887 4.740 -0.002 0.000 0.258 36 N C -0.227 174.330 175.510 -1.588 0.000 1.444 36 N CA -0.670 51.738 53.050 -1.070 0.000 0.837 36 N CB 0.151 38.341 38.487 -0.496 0.000 1.489 36 N HN -0.134 nan 8.380 nan 0.000 0.529 37 L N 0.433 120.786 121.223 -1.450 0.000 2.042 37 L HA 0.132 4.471 4.340 -0.002 0.000 0.210 37 L C 2.023 178.588 176.870 -0.509 0.000 1.076 37 L CA 2.501 56.807 54.840 -0.890 0.000 0.749 37 L CB -1.182 40.656 42.059 -0.369 0.000 0.893 37 L HN 0.909 nan 8.230 nan 0.000 0.432 38 G N -1.170 107.374 108.800 -0.427 0.000 2.476 38 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 38 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 38 G C 1.526 176.369 174.900 -0.096 0.000 1.164 38 G CA 0.711 45.665 45.100 -0.243 0.000 0.768 38 G HN 0.592 nan 8.290 nan 0.000 0.560 39 G N 0.825 109.486 108.800 -0.232 0.000 2.408 39 G HA2 0.106 4.065 3.960 -0.002 0.000 0.217 39 G HA3 0.106 4.065 3.960 -0.002 0.000 0.217 39 G C 2.025 176.547 174.900 -0.630 0.000 1.150 39 G CA 1.475 46.405 45.100 -0.284 0.000 0.776 39 G HN 0.666 nan 8.290 nan 0.000 0.542 40 A N 0.382 122.873 122.820 -0.548 0.000 1.873 40 A HA 0.118 4.437 4.320 -0.002 0.000 0.215 40 A C 2.329 179.874 177.584 -0.066 0.000 1.186 40 A CA 1.552 53.381 52.037 -0.346 0.000 0.616 40 A CB -0.471 18.564 19.000 0.058 0.000 0.823 40 A HN 0.370 nan 8.150 nan 0.000 0.442 41 L N 0.871 122.093 121.223 -0.000 0.000 2.017 41 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 41 L C 2.826 179.787 176.870 0.152 0.000 1.073 41 L CA 2.787 57.711 54.840 0.139 0.000 0.745 41 L CB -0.687 41.472 42.059 0.167 0.000 0.894 41 L HN 0.521 nan 8.230 nan 0.000 0.432 42 S N -1.915 113.877 115.700 0.154 0.000 2.402 42 S HA -0.270 4.199 4.470 -0.002 0.000 0.229 42 S C 2.127 176.731 174.600 0.007 0.000 1.021 42 S CA 1.127 59.347 58.200 0.034 0.000 0.974 42 S CB -1.144 62.022 63.200 -0.057 0.000 0.800 42 S HN 0.573 nan 8.310 nan 0.000 0.484 43 Y N 2.100 122.340 120.300 -0.100 0.000 2.133 43 Y HA 0.062 4.611 4.550 -0.002 0.000 0.287 43 Y C 2.015 177.918 175.900 0.004 0.000 1.134 43 Y CA 1.412 59.483 58.100 -0.049 0.000 1.133 43 Y CB -0.504 37.910 38.460 -0.078 0.000 0.987 43 Y HN 0.211 nan 8.280 nan 0.000 0.502 44 L N -0.409 120.913 121.223 0.166 0.000 1.994 44 L HA -0.270 4.069 4.340 -0.002 0.000 0.208 44 L C 2.514 179.379 176.870 -0.008 0.000 1.071 44 L CA 1.497 56.391 54.840 0.089 0.000 0.745 44 L CB -0.713 41.419 42.059 0.121 0.000 0.892 44 L HN 0.289 nan 8.230 nan 0.000 0.431 45 L N -0.749 120.489 121.223 0.024 0.000 2.046 45 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 45 L C 2.852 179.733 176.870 0.018 0.000 1.077 45 L CA 1.196 56.071 54.840 0.057 0.000 0.747 45 L CB -0.861 41.248 42.059 0.083 0.000 0.896 45 L HN 0.282 nan 8.230 nan 0.000 0.432 46 A N 0.164 122.952 122.820 -0.053 0.000 1.902 46 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 46 A C 2.100 179.628 177.584 -0.094 0.000 1.181 46 A CA 1.784 53.774 52.037 -0.078 0.000 0.623 46 A CB -0.568 18.360 19.000 -0.119 0.000 0.818 46 A HN 0.440 nan 8.150 nan 0.000 0.443 47 N N -0.198 118.407 118.700 -0.159 0.000 2.188 47 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 47 N C 1.608 177.093 175.510 -0.042 0.000 1.018 47 N CA 1.392 54.362 53.050 -0.134 0.000 0.858 47 N CB -0.212 38.154 38.487 -0.202 0.000 0.989 47 N HN 0.549 nan 8.380 nan 0.000 0.426 48 K N 0.512 120.911 120.400 -0.001 0.000 2.217 48 K HA 0.072 4.391 4.320 -0.002 0.000 0.202 48 K C 1.696 178.258 176.600 -0.064 0.000 1.051 48 K CA 0.517 56.827 56.287 0.038 0.000 0.952 48 K CB 0.131 32.750 32.500 0.199 0.000 0.736 48 K HN 0.120 nan 8.250 nan 0.000 0.453 49 L N 0.539 121.734 121.223 -0.048 0.000 2.567 49 L HA 0.171 4.510 4.340 -0.002 0.000 0.225 49 L C 0.723 177.564 176.870 -0.049 0.000 1.119 49 L CA -0.563 54.221 54.840 -0.092 0.000 0.871 49 L CB 0.073 42.113 42.059 -0.030 0.000 1.036 49 L HN 0.007 nan 8.230 nan 0.000 0.459 50 A N 1.539 124.339 122.820 -0.032 0.000 2.483 50 A HA 0.307 4.626 4.320 -0.002 0.000 0.238 50 A C -0.033 177.546 177.584 -0.008 0.000 1.070 50 A CA 0.120 52.150 52.037 -0.012 0.000 0.770 50 A CB -0.116 18.869 19.000 -0.025 0.000 1.008 50 A HN 0.566 nan 8.150 nan 0.000 0.497 51 N N 0.209 118.919 118.700 0.016 0.000 2.732 51 N HA 0.565 5.304 4.740 -0.002 0.000 0.259 51 N C -2.844 172.678 175.510 0.020 0.000 1.402 51 N CA -1.676 51.384 53.050 0.016 0.000 0.829 51 N CB 0.805 39.309 38.487 0.028 0.000 1.495 51 N HN 0.078 nan 8.380 nan 0.000 0.511 52 P HA -0.074 nan 4.420 nan 0.000 0.216 52 P C 0.839 178.147 177.300 0.013 0.000 1.150 52 P CA 1.298 64.405 63.100 0.012 0.000 0.843 52 P CB 0.137 31.843 31.700 0.010 0.000 0.787 53 I N -2.599 117.986 120.570 0.025 0.000 2.353 53 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 53 I C 1.139 177.258 176.117 0.002 0.000 1.119 53 I CA 1.079 62.390 61.300 0.018 0.000 1.417 53 I CB -0.243 37.777 38.000 0.035 0.000 1.078 53 I HN -0.092 nan 8.210 nan 0.000 0.421 54 M N 1.473 121.089 119.600 0.027 0.000 2.016 54 M HA 0.405 4.884 4.480 -0.002 0.000 0.315 54 M C -2.579 173.731 176.300 0.016 0.000 0.930 54 M CA -2.090 53.212 55.300 0.003 0.000 0.899 54 M CB 0.529 33.134 32.600 0.009 0.000 1.401 54 M HN -0.294 nan 8.290 nan 0.000 0.386 55 P HA 0.151 nan 4.420 nan 0.000 0.271 55 P C 0.672 177.960 177.300 -0.020 0.000 1.233 55 P CA 0.159 63.253 63.100 -0.009 0.000 0.789 55 P CB 0.800 32.493 31.700 -0.011 0.000 0.951 56 A N 2.029 124.828 122.820 -0.035 0.000 1.892 56 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 56 A C 2.096 179.644 177.584 -0.060 0.000 1.188 56 A CA 1.875 53.873 52.037 -0.064 0.000 0.631 56 A CB -1.757 17.177 19.000 -0.109 0.000 0.822 56 A HN 0.672 nan 8.150 nan 0.000 0.447 57 I N -0.436 120.109 120.570 -0.042 0.000 2.194 57 I HA -0.267 3.902 4.170 -0.002 0.000 0.246 57 I C 2.324 178.423 176.117 -0.031 0.000 1.093 57 I CA 2.046 63.330 61.300 -0.028 0.000 1.355 57 I CB -0.044 37.949 38.000 -0.011 0.000 1.046 57 I HN 0.297 nan 8.210 nan 0.000 0.413 58 S N 0.767 116.447 115.700 -0.032 0.000 2.387 58 S HA -0.016 4.453 4.470 -0.002 0.000 0.226 58 S C 1.836 176.410 174.600 -0.044 0.000 1.026 58 S CA 0.932 59.109 58.200 -0.039 0.000 0.972 58 S CB -0.200 62.973 63.200 -0.045 0.000 0.814 58 S HN 0.418 nan 8.310 nan 0.000 0.477 59 L N 0.986 122.188 121.223 -0.035 0.000 2.141 59 L HA 0.019 4.358 4.340 -0.002 0.000 0.209 59 L C 2.682 179.518 176.870 -0.057 0.000 1.094 59 L CA 0.878 55.702 54.840 -0.027 0.000 0.763 59 L CB -0.396 41.666 42.059 0.004 0.000 0.908 59 L HN 0.229 nan 8.230 nan 0.000 0.437 60 R N 0.472 120.933 120.500 -0.065 0.000 2.120 60 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 60 R C 2.045 178.293 176.300 -0.087 0.000 1.123 60 R CA 1.239 57.289 56.100 -0.083 0.000 0.975 60 R CB 0.021 30.285 30.300 -0.061 0.000 0.866 60 R HN 0.432 nan 8.270 nan 0.000 0.446 61 E N 0.156 120.318 120.200 -0.063 0.000 2.077 61 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 61 E C 1.994 178.551 176.600 -0.072 0.000 0.989 61 E CA 1.449 57.815 56.400 -0.056 0.000 0.800 61 E CB -0.076 29.599 29.700 -0.041 0.000 0.746 61 E HN 0.376 nan 8.360 nan 0.000 0.452 62 I N 0.891 121.417 120.570 -0.073 0.000 2.179 62 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 62 I C 2.358 178.400 176.117 -0.125 0.000 1.088 62 I CA 1.053 62.312 61.300 -0.069 0.000 1.357 62 I CB -0.242 37.732 38.000 -0.044 0.000 1.051 62 I HN 0.106 nan 8.210 nan 0.000 0.409 63 I N 0.423 120.878 120.570 -0.192 0.000 2.226 63 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 63 I C 2.565 178.355 176.117 -0.545 0.000 1.100 63 I CA 1.295 62.353 61.300 -0.403 0.000 1.374 63 I CB -0.521 37.211 38.000 -0.447 0.000 1.057 63 I HN 0.265 nan 8.210 nan 0.000 0.413 64 E N 0.559 120.569 120.200 -0.317 0.000 2.077 64 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 64 E C 2.053 178.592 176.600 -0.101 0.000 0.989 64 E CA 1.014 57.300 56.400 -0.190 0.000 0.800 64 E CB -0.299 29.349 29.700 -0.086 0.000 0.746 64 E HN 0.408 nan 8.360 nan 0.000 0.452 65 E N 0.930 121.081 120.200 -0.081 0.000 2.085 65 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 65 E C 1.932 178.530 176.600 -0.003 0.000 0.994 65 E CA 1.155 57.541 56.400 -0.024 0.000 0.801 65 E CB -0.119 29.575 29.700 -0.009 0.000 0.743 65 E HN 0.191 nan 8.360 nan 0.000 0.453 66 A N -0.165 122.636 122.820 -0.031 0.000 1.930 66 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 66 A C 2.231 179.818 177.584 0.006 0.000 1.175 66 A CA 1.134 53.169 52.037 -0.003 0.000 0.627 66 A CB -0.888 18.123 19.000 0.017 0.000 0.815 66 A HN 0.415 nan 8.150 nan 0.000 0.443 67 Y N -1.373 118.857 120.300 -0.116 0.000 2.263 67 Y HA -0.167 4.381 4.550 -0.002 0.000 0.292 67 Y C 2.913 178.735 175.900 -0.130 0.000 1.130 67 Y CA 0.821 58.840 58.100 -0.135 0.000 1.179 67 Y CB 0.036 38.434 38.460 -0.104 0.000 0.998 67 Y HN 0.314 nan 8.280 nan 0.000 0.532 68 Q N 0.038 119.880 119.800 0.070 0.000 2.172 68 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 68 Q C 2.363 178.352 176.000 -0.019 0.000 0.964 68 Q CA 1.241 57.053 55.803 0.015 0.000 0.855 68 Q CB -0.047 28.699 28.738 0.013 0.000 0.918 68 Q HN 0.301 nan 8.270 nan 0.000 0.444 69 S N 0.413 116.090 115.700 -0.038 0.000 2.377 69 S HA -0.058 4.411 4.470 -0.002 0.000 0.223 69 S C 0.789 175.293 174.600 -0.159 0.000 1.030 69 S CA 0.616 58.785 58.200 -0.052 0.000 0.970 69 S CB 0.123 63.347 63.200 0.039 0.000 0.830 69 S HN 0.253 nan 8.310 nan 0.000 0.473 70 N N 0.685 119.189 118.700 -0.326 0.000 2.762 70 N HA 0.453 5.192 4.740 -0.002 0.000 0.252 70 N C -2.585 172.786 175.510 -0.232 0.000 1.269 70 N CA -2.072 50.761 53.050 -0.362 0.000 0.799 70 N CB 1.503 39.514 38.487 -0.792 0.000 1.173 70 N HN 0.012 nan 8.380 nan 0.000 0.516 71 P HA -0.125 nan 4.420 nan 0.000 0.221 71 P C 1.053 178.252 177.300 -0.169 0.000 1.145 71 P CA 1.088 64.098 63.100 -0.150 0.000 0.795 71 P CB 0.211 31.846 31.700 -0.108 0.000 0.775 72 S N -1.667 113.948 115.700 -0.140 0.000 2.515 72 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 72 S C 1.823 176.341 174.600 -0.137 0.000 0.987 72 S CA 0.501 58.628 58.200 -0.121 0.000 0.936 72 S CB -1.396 61.755 63.200 -0.082 0.000 0.766 72 S HN 0.093 nan 8.310 nan 0.000 0.528 73 I N 1.433 121.898 120.570 -0.174 0.000 2.226 73 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 73 I C 2.208 178.182 176.117 -0.239 0.000 1.100 73 I CA 1.327 62.526 61.300 -0.169 0.000 1.374 73 I CB -0.353 37.565 38.000 -0.135 0.000 1.057 73 I HN 0.319 nan 8.210 nan 0.000 0.413 74 I N 0.314 120.660 120.570 -0.374 0.000 2.454 74 I HA -0.288 3.881 4.170 -0.002 0.000 0.254 74 I C 2.004 178.008 176.117 -0.189 0.000 1.156 74 I CA 1.126 62.195 61.300 -0.386 0.000 1.433 74 I CB -0.587 37.137 38.000 -0.460 0.000 1.082 74 I HN 0.276 nan 8.210 nan 0.000 0.432 75 D N 0.909 121.219 120.400 -0.150 0.000 2.084 75 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 75 D C 2.306 178.579 176.300 -0.045 0.000 0.990 75 D CA 1.536 55.483 54.000 -0.087 0.000 0.826 75 D CB -0.201 40.542 40.800 -0.095 0.000 0.971 75 D HN 0.390 nan 8.370 nan 0.000 0.453 76 C N 1.440 120.709 119.300 -0.053 0.000 2.403 76 C HA -0.137 4.322 4.460 -0.002 0.000 0.277 76 C C 2.940 177.955 174.990 0.042 0.000 1.248 76 C CA 0.811 59.830 59.018 0.001 0.000 1.762 76 C CB -1.080 26.659 27.740 -0.001 0.000 2.014 76 C HN 0.365 nan 8.230 nan 0.000 0.486 77 A N 0.592 123.418 122.820 0.010 0.000 1.877 77 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 77 A C 2.407 180.133 177.584 0.236 0.000 1.186 77 A CA 2.137 54.231 52.037 0.095 0.000 0.620 77 A CB -1.000 18.028 19.000 0.045 0.000 0.822 77 A HN 0.582 nan 8.150 nan 0.000 0.443 78 A N -0.980 121.926 122.820 0.143 0.000 1.908 78 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 78 A C 2.284 179.985 177.584 0.196 0.000 1.181 78 A CA 1.764 53.904 52.037 0.172 0.000 0.627 78 A CB -1.327 17.734 19.000 0.102 0.000 0.818 78 A HN 0.614 nan 8.150 nan 0.000 0.445 79 C N -0.372 119.020 119.300 0.154 0.000 2.422 79 C HA -0.067 4.392 4.460 -0.002 0.000 0.279 79 C C 2.204 177.306 174.990 0.187 0.000 1.305 79 C CA 0.994 60.118 59.018 0.177 0.000 1.757 79 C CB -1.118 26.740 27.740 0.197 0.000 1.962 79 C HN 0.584 nan 8.230 nan 0.000 0.499 80 D N 0.745 121.271 120.400 0.209 0.000 2.194 80 D HA 0.006 4.646 4.640 -0.002 0.000 0.204 80 D C 1.947 178.372 176.300 0.209 0.000 0.964 80 D CA 0.886 55.019 54.000 0.221 0.000 0.846 80 D CB -0.283 40.681 40.800 0.272 0.000 0.962 80 D HN 0.452 nan 8.370 nan 0.000 0.490 81 I N 0.865 121.559 120.570 0.207 0.000 2.226 81 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 81 I C 2.532 178.633 176.117 -0.025 0.000 1.100 81 I CA 0.878 62.173 61.300 -0.007 0.000 1.374 81 I CB -0.161 37.868 38.000 0.049 0.000 1.057 81 I HN -0.052 nan 8.210 nan 0.000 0.413 82 Q N 0.666 120.512 119.800 0.078 0.000 2.077 82 Q HA -0.249 4.090 4.340 -0.002 0.000 0.206 82 Q C 2.430 178.415 176.000 -0.025 0.000 0.989 82 Q CA 2.172 57.975 55.803 -0.000 0.000 0.853 82 Q CB -0.338 28.487 28.738 0.145 0.000 0.907 82 Q HN 0.601 nan 8.270 nan 0.000 0.418 83 A N 0.163 123.012 122.820 0.049 0.000 1.845 83 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 83 A C 2.412 180.009 177.584 0.022 0.000 1.195 83 A CA 1.721 53.807 52.037 0.082 0.000 0.616 83 A CB -0.961 18.078 19.000 0.065 0.000 0.832 83 A HN 0.217 nan 8.150 nan 0.000 0.443 84 V N 0.350 120.249 119.914 -0.025 0.000 2.282 84 V HA -0.333 3.786 4.120 -0.002 0.000 0.249 84 V C 2.692 178.713 176.094 -0.122 0.000 1.057 84 V CA 2.580 64.837 62.300 -0.072 0.000 1.032 84 V CB -0.888 30.884 31.823 -0.085 0.000 0.645 84 V HN 0.688 nan 8.190 nan 0.000 0.447 85 R N -0.630 119.762 120.500 -0.179 0.000 2.097 85 R HA -0.250 4.089 4.340 -0.002 0.000 0.236 85 R C 2.566 178.763 176.300 -0.171 0.000 1.135 85 R CA 2.399 58.342 56.100 -0.261 0.000 0.934 85 R CB -0.639 29.349 30.300 -0.519 0.000 0.846 85 R HN 0.808 nan 8.270 nan 0.000 0.431 86 H N 0.076 119.008 119.070 -0.230 0.000 2.284 86 H HA -0.070 4.485 4.556 -0.001 0.000 0.304 86 H C 1.681 176.948 175.328 -0.101 0.000 1.069 86 H CA 1.458 57.413 56.048 -0.156 0.000 1.327 86 H CB -0.273 29.411 29.762 -0.129 0.000 1.387 86 H HN 0.154 nan 8.280 nan 0.000 0.498 87 R N 0.858 121.104 120.500 -0.423 0.000 2.395 87 R HA -0.095 4.244 4.340 -0.002 0.000 0.202 87 R C -0.543 175.618 176.300 -0.232 0.000 1.088 87 R CA 0.898 56.742 56.100 -0.427 0.000 1.090 87 R CB -0.128 30.044 30.300 -0.213 0.000 0.876 87 R HN 0.307 nan 8.270 nan 0.000 0.477 88 D N -1.575 118.713 120.400 -0.188 0.000 2.978 88 D HA 0.190 4.829 4.640 -0.002 0.000 0.268 88 D C -2.057 174.178 176.300 -0.110 0.000 1.252 88 D CA -1.584 52.340 54.000 -0.128 0.000 0.771 88 D CB 1.215 41.950 40.800 -0.108 0.000 1.361 88 D HN -0.167 nan 8.370 nan 0.000 0.558 89 P HA -0.347 nan 4.420 nan 0.000 0.228 89 P C 1.256 178.517 177.300 -0.065 0.000 1.153 89 P CA 2.128 65.180 63.100 -0.080 0.000 0.897 89 P CB 0.284 31.946 31.700 -0.063 0.000 0.782 90 A N -1.022 121.764 122.820 -0.056 0.000 1.873 90 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 90 A C 1.193 178.749 177.584 -0.047 0.000 1.193 90 A CA 1.392 53.405 52.037 -0.040 0.000 0.629 90 A CB -1.463 17.520 19.000 -0.029 0.000 0.826 90 A HN 0.106 nan 8.150 nan 0.000 0.447 91 V N 1.842 121.716 119.914 -0.067 0.000 2.485 91 V HA 0.095 4.214 4.120 -0.002 0.000 0.287 91 V C 0.595 176.628 176.094 -0.101 0.000 1.022 91 V CA 0.931 63.184 62.300 -0.077 0.000 1.067 91 V CB 0.138 31.894 31.823 -0.111 0.000 0.967 91 V HN 0.730 nan 8.190 nan 0.000 0.479 92 E N 6.017 126.169 120.200 -0.081 0.000 3.575 92 E HA 0.533 4.882 4.350 -0.002 0.000 0.201 92 E C -0.902 175.641 176.600 -0.095 0.000 0.999 92 E CA -0.377 55.964 56.400 -0.100 0.000 1.315 92 E CB 0.551 30.215 29.700 -0.060 0.000 1.146 92 E HN 0.537 nan 8.360 nan 0.000 0.453 93 L N 0.189 121.339 121.223 -0.122 0.000 2.549 93 L HA 0.306 4.645 4.340 -0.002 0.000 0.259 93 L C -0.245 176.566 176.870 -0.098 0.000 0.934 93 L CA -1.022 53.782 54.840 -0.059 0.000 0.865 93 L CB 1.104 43.179 42.059 0.027 0.000 1.352 93 L HN 0.132 nan 8.230 nan 0.000 0.410 94 W N 0.461 121.706 121.300 -0.092 0.000 2.363 94 W HA -0.168 4.491 4.660 -0.001 0.000 0.296 94 W C 2.534 178.994 176.519 -0.099 0.000 1.212 94 W CA 1.479 58.772 57.345 -0.087 0.000 1.260 94 W CB -0.235 29.189 29.460 -0.059 0.000 1.131 94 W HN 0.718 nan 8.180 nan 0.000 0.530 95 S N -1.628 114.154 115.700 0.137 0.000 2.489 95 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 95 S C 1.557 176.104 174.600 -0.088 0.000 0.995 95 S CA 1.366 59.583 58.200 0.029 0.000 0.934 95 S CB -0.790 62.424 63.200 0.024 0.000 0.771 95 S HN 0.152 nan 8.310 nan 0.000 0.522 96 T N 3.725 118.243 114.554 -0.060 0.000 2.674 96 T HA -0.000 4.349 4.350 -0.002 0.000 0.265 96 T C -0.662 173.942 174.700 -0.160 0.000 1.039 96 T CA 1.667 63.739 62.100 -0.047 0.000 1.150 96 T CB -1.422 67.507 68.868 0.101 0.000 0.864 96 T HN 0.419 nan 8.240 nan 0.000 0.427 97 P HA -0.033 nan 4.420 nan 0.000 0.215 97 P C 1.628 178.466 177.300 -0.769 0.000 1.153 97 P CA 0.565 63.342 63.100 -0.539 0.000 0.853 97 P CB -0.143 31.139 31.700 -0.696 0.000 0.788 98 L N -1.070 119.805 121.223 -0.582 0.000 2.017 98 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 98 L C 2.137 179.097 176.870 0.150 0.000 1.073 98 L CA 1.927 56.643 54.840 -0.206 0.000 0.745 98 L CB -1.276 40.780 42.059 -0.006 0.000 0.894 98 L HN -0.122 nan 8.230 nan 0.000 0.432 99 L N -2.178 119.017 121.223 -0.046 0.000 2.068 99 L HA -0.129 4.210 4.340 -0.002 0.000 0.204 99 L C 2.111 179.078 176.870 0.162 0.000 1.076 99 L CA 1.292 56.103 54.840 -0.049 0.000 0.753 99 L CB -0.496 41.245 42.059 -0.529 0.000 0.910 99 L HN 0.286 nan 8.230 nan 0.000 0.439 100 Y N -1.124 119.337 120.300 0.268 0.000 2.535 100 Y HA 0.264 4.813 4.550 -0.002 0.000 0.266 100 Y C 0.839 176.780 175.900 0.068 0.000 1.088 100 Y CA -0.744 57.482 58.100 0.209 0.000 1.285 100 Y CB 0.392 38.928 38.460 0.127 0.000 1.166 100 Y HN -0.090 nan 8.280 nan 0.000 0.525 101 L N 3.669 124.874 121.223 -0.029 0.000 2.325 101 L HA 0.151 4.490 4.340 -0.002 0.000 0.284 101 L C 1.269 177.940 176.870 -0.331 0.000 1.089 101 L CA -0.179 54.591 54.840 -0.117 0.000 0.836 101 L CB 1.024 43.022 42.059 -0.102 0.000 1.184 101 L HN 0.297 nan 8.230 nan 0.000 0.444 102 K N 2.162 122.530 120.400 -0.054 0.000 2.283 102 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 102 K C 1.606 178.107 176.600 -0.165 0.000 1.048 102 K CA 1.150 57.406 56.287 -0.050 0.000 0.948 102 K CB -0.097 32.561 32.500 0.263 0.000 0.742 102 K HN 0.702 nan 8.250 nan 0.000 0.458 103 G N 1.325 110.111 108.800 -0.023 0.000 2.404 103 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.215 103 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.215 103 G C 1.265 176.133 174.900 -0.053 0.000 1.174 103 G CA 0.537 45.688 45.100 0.085 0.000 0.780 103 G HN 0.383 nan 8.290 nan 0.000 0.537 104 F N 1.438 121.241 119.950 -0.247 0.000 2.102 104 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 104 F C 2.642 178.283 175.800 -0.265 0.000 1.105 104 F CA 2.164 60.002 58.000 -0.268 0.000 1.239 104 F CB -0.497 38.334 39.000 -0.281 0.000 0.991 104 F HN 0.330 nan 8.300 nan 0.000 0.474 105 H N -0.422 118.501 119.070 -0.247 0.000 2.319 105 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 105 H C 2.390 177.342 175.328 -0.627 0.000 1.092 105 H CA 0.998 56.724 56.048 -0.536 0.000 1.302 105 H CB -0.445 28.811 29.762 -0.844 0.000 1.373 105 H HN 0.395 nan 8.280 nan 0.000 0.497 106 A N 0.834 123.345 122.820 -0.515 0.000 1.972 106 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 106 A C 2.331 179.905 177.584 -0.016 0.000 1.169 106 A CA 1.323 53.304 52.037 -0.094 0.000 0.635 106 A CB -0.577 18.505 19.000 0.137 0.000 0.810 106 A HN 0.334 nan 8.150 nan 0.000 0.446 107 I N -0.510 119.939 120.570 -0.200 0.000 2.202 107 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 107 I C 2.518 178.585 176.117 -0.083 0.000 1.091 107 I CA 1.052 62.233 61.300 -0.198 0.000 1.368 107 I CB -0.383 37.332 38.000 -0.475 0.000 1.058 107 I HN 0.266 nan 8.210 nan 0.000 0.410 108 Q N 0.547 120.173 119.800 -0.289 0.000 2.124 108 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 108 Q C 2.396 178.376 176.000 -0.034 0.000 0.977 108 Q CA 1.525 57.202 55.803 -0.209 0.000 0.850 108 Q CB -0.741 27.785 28.738 -0.353 0.000 0.901 108 Q HN 0.423 nan 8.270 nan 0.000 0.429 109 S N 0.687 116.400 115.700 0.021 0.000 2.368 109 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 109 S C 1.720 176.371 174.600 0.085 0.000 1.029 109 S CA 1.100 59.365 58.200 0.108 0.000 0.988 109 S CB -0.442 62.904 63.200 0.244 0.000 0.838 109 S HN 0.526 nan 8.310 nan 0.000 0.462 110 Y N 2.892 123.210 120.300 0.030 0.000 2.165 110 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 110 Y C 2.119 178.058 175.900 0.064 0.000 1.155 110 Y CA 1.440 59.559 58.100 0.032 0.000 1.164 110 Y CB -0.420 38.033 38.460 -0.013 0.000 0.978 110 Y HN 0.053 nan 8.280 nan 0.000 0.513 111 R N 0.225 120.397 120.500 -0.546 0.000 2.127 111 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 111 R C 2.255 178.441 176.300 -0.190 0.000 1.134 111 R CA 1.886 57.696 56.100 -0.483 0.000 0.975 111 R CB -0.493 29.720 30.300 -0.144 0.000 0.865 111 R HN 0.450 nan 8.270 nan 0.000 0.447 112 I N 0.407 120.933 120.570 -0.073 0.000 2.202 112 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 112 I C 2.774 178.919 176.117 0.047 0.000 1.091 112 I CA 1.702 63.027 61.300 0.042 0.000 1.368 112 I CB -0.607 37.415 38.000 0.036 0.000 1.058 112 I HN 0.308 nan 8.210 nan 0.000 0.410 113 T N -2.011 112.534 114.554 -0.016 0.000 2.788 113 T HA -0.301 4.048 4.350 -0.002 0.000 0.268 113 T C 1.923 176.650 174.700 0.045 0.000 1.044 113 T CA 1.750 63.869 62.100 0.033 0.000 1.139 113 T CB -0.617 68.275 68.868 0.041 0.000 0.867 113 T HN 0.385 nan 8.240 nan 0.000 0.454 114 H N -0.192 118.747 119.070 -0.218 0.000 2.387 114 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 114 H C 1.960 177.330 175.328 0.070 0.000 1.090 114 H CA 1.876 57.847 56.048 -0.128 0.000 1.332 114 H CB -0.735 28.802 29.762 -0.376 0.000 1.386 114 H HN 0.519 nan 8.280 nan 0.000 0.516 115 Y N 0.391 120.649 120.300 -0.070 0.000 2.163 115 Y HA -0.142 4.407 4.550 -0.002 0.000 0.288 115 Y C 2.236 178.125 175.900 -0.018 0.000 1.136 115 Y CA 1.585 59.651 58.100 -0.056 0.000 1.147 115 Y CB -0.509 37.946 38.460 -0.008 0.000 0.987 115 Y HN 0.218 nan 8.280 nan 0.000 0.509 116 L N -1.145 120.055 121.223 -0.037 0.000 2.083 116 L HA -0.271 4.068 4.340 -0.002 0.000 0.209 116 L C 2.548 179.385 176.870 -0.055 0.000 1.083 116 L CA 1.479 56.275 54.840 -0.073 0.000 0.752 116 L CB -0.769 41.322 42.059 0.053 0.000 0.899 116 L HN 0.498 nan 8.230 nan 0.000 0.433 117 W N 1.228 122.421 121.300 -0.178 0.000 2.381 117 W HA -0.173 4.486 4.660 -0.001 0.000 0.301 117 W C 2.009 178.406 176.519 -0.205 0.000 1.205 117 W CA 1.250 58.508 57.345 -0.145 0.000 1.285 117 W CB -0.223 29.186 29.460 -0.085 0.000 1.133 117 W HN 0.246 nan 8.180 nan 0.000 0.521 118 N N 0.446 119.109 118.700 -0.062 0.000 2.520 118 N HA -0.124 4.615 4.740 -0.002 0.000 0.185 118 N C 1.122 176.465 175.510 -0.279 0.000 1.068 118 N CA 1.096 54.042 53.050 -0.174 0.000 0.911 118 N CB -0.260 38.087 38.487 -0.233 0.000 0.961 118 N HN 0.259 nan 8.380 nan 0.000 0.446 119 Q N -0.125 119.456 119.800 -0.365 0.000 2.198 119 Q HA 0.149 4.488 4.340 -0.002 0.000 0.209 119 Q C -0.089 175.765 176.000 -0.243 0.000 0.848 119 Q CA -0.244 55.359 55.803 -0.334 0.000 0.974 119 Q CB -0.199 28.274 28.738 -0.441 0.000 1.115 119 Q HN 0.086 nan 8.270 nan 0.000 0.494 120 N N 1.426 119.960 118.700 -0.276 0.000 2.776 120 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 120 N C -1.052 174.315 175.510 -0.238 0.000 1.111 120 N CA 0.460 53.333 53.050 -0.295 0.000 0.711 120 N CB -0.651 37.703 38.487 -0.222 0.000 1.065 120 N HN 0.262 nan 8.380 nan 0.000 0.556 121 R N 0.490 120.871 120.500 -0.198 0.000 3.301 121 R HA 0.212 4.551 4.340 -0.002 0.000 0.286 121 R C 1.007 177.261 176.300 -0.076 0.000 1.386 121 R CA -0.472 55.557 56.100 -0.118 0.000 1.607 121 R CB 0.494 30.745 30.300 -0.081 0.000 1.305 121 R HN 0.197 nan 8.270 nan 0.000 0.637 122 K N 0.331 120.646 120.400 -0.142 0.000 2.103 122 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 122 K C 1.947 178.588 176.600 0.069 0.000 1.052 122 K CA 1.686 57.928 56.287 -0.075 0.000 0.945 122 K CB 0.175 32.478 32.500 -0.329 0.000 0.722 122 K HN 0.297 nan 8.250 nan 0.000 0.443 123 S N 1.312 117.027 115.700 0.025 0.000 2.399 123 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 123 S C 1.954 176.615 174.600 0.101 0.000 1.022 123 S CA 0.744 58.981 58.200 0.062 0.000 0.983 123 S CB -0.274 62.938 63.200 0.021 0.000 0.803 123 S HN 0.107 nan 8.310 nan 0.000 0.480 124 L N 2.020 123.287 121.223 0.074 0.000 2.109 124 L HA 0.338 4.677 4.340 -0.002 0.000 0.207 124 L C 2.707 179.672 176.870 0.158 0.000 1.086 124 L CA 1.354 56.253 54.840 0.098 0.000 0.760 124 L CB -1.502 40.583 42.059 0.042 0.000 0.910 124 L HN 0.353 nan 8.230 nan 0.000 0.437 125 A N -0.607 122.307 122.820 0.156 0.000 1.902 125 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 125 A C 2.277 179.954 177.584 0.155 0.000 1.181 125 A CA 1.932 54.083 52.037 0.189 0.000 0.623 125 A CB -0.786 18.422 19.000 0.347 0.000 0.818 125 A HN 0.451 nan 8.150 nan 0.000 0.443 126 L N -2.240 119.090 121.223 0.178 0.000 2.027 126 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 126 L C 2.582 179.507 176.870 0.093 0.000 1.074 126 L CA 1.840 56.752 54.840 0.121 0.000 0.745 126 L CB -0.727 41.425 42.059 0.154 0.000 0.898 126 L HN 0.586 nan 8.230 nan 0.000 0.433 127 Y N 0.865 121.187 120.300 0.036 0.000 2.081 127 Y HA -0.314 4.235 4.550 -0.001 0.000 0.280 127 Y C 2.357 178.265 175.900 0.013 0.000 1.163 127 Y CA 1.789 59.900 58.100 0.018 0.000 1.135 127 Y CB -0.347 38.119 38.460 0.011 0.000 0.970 127 Y HN -0.014 nan 8.280 nan 0.000 0.498 128 L N 0.219 121.468 121.223 0.044 0.000 2.017 128 L HA -0.278 4.061 4.340 -0.002 0.000 0.208 128 L C 2.754 179.586 176.870 -0.063 0.000 1.073 128 L CA 1.919 56.744 54.840 -0.025 0.000 0.745 128 L CB -0.891 41.227 42.059 0.098 0.000 0.894 128 L HN 0.371 nan 8.230 nan 0.000 0.432 129 Q N 0.518 120.306 119.800 -0.020 0.000 2.096 129 Q HA -0.265 4.074 4.340 -0.002 0.000 0.208 129 Q C 1.885 177.853 176.000 -0.054 0.000 0.993 129 Q CA 2.114 57.908 55.803 -0.014 0.000 0.862 129 Q CB -0.105 28.605 28.738 -0.047 0.000 0.915 129 Q HN 0.564 nan 8.270 nan 0.000 0.416 130 N N -0.145 118.488 118.700 -0.112 0.000 2.270 130 N HA -0.150 4.589 4.740 -0.002 0.000 0.181 130 N C 1.780 177.169 175.510 -0.202 0.000 1.016 130 N CA 1.056 54.025 53.050 -0.135 0.000 0.870 130 N CB -0.087 38.328 38.487 -0.119 0.000 0.979 130 N HN 0.276 nan 8.380 nan 0.000 0.431 131 Q N 1.411 121.018 119.800 -0.321 0.000 2.167 131 Q HA 0.096 4.435 4.340 -0.002 0.000 0.202 131 Q C 1.931 177.781 176.000 -0.251 0.000 0.970 131 Q CA 0.830 56.431 55.803 -0.336 0.000 0.855 131 Q CB -0.189 28.275 28.738 -0.456 0.000 0.911 131 Q HN 0.377 nan 8.270 nan 0.000 0.438 132 I N -0.583 119.900 120.570 -0.146 0.000 2.226 132 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 132 I C 2.311 178.400 176.117 -0.047 0.000 1.100 132 I CA 1.304 62.577 61.300 -0.044 0.000 1.374 132 I CB -0.430 37.662 38.000 0.153 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 S N 0.291 115.968 115.700 -0.039 0.000 2.402 133 S HA -0.111 4.358 4.470 -0.002 0.000 0.229 133 S C 2.040 176.601 174.600 -0.064 0.000 1.021 133 S CA 1.097 59.287 58.200 -0.018 0.000 0.974 133 S CB -0.122 63.064 63.200 -0.023 0.000 0.800 133 S HN 0.222 nan 8.310 nan 0.000 0.484 134 V N 1.808 121.645 119.914 -0.128 0.000 2.283 134 V HA -0.056 4.063 4.120 -0.002 0.000 0.243 134 V C 2.853 178.838 176.094 -0.181 0.000 1.039 134 V CA 1.703 63.923 62.300 -0.134 0.000 1.016 134 V CB -1.322 30.413 31.823 -0.147 0.000 0.650 134 V HN 0.586 nan 8.190 nan 0.000 0.449 135 A N -0.302 122.303 122.820 -0.359 0.000 1.858 135 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 135 A C 1.917 179.261 177.584 -0.401 0.000 1.190 135 A CA 2.068 53.761 52.037 -0.574 0.000 0.617 135 A CB -0.608 17.660 19.000 -1.221 0.000 0.827 135 A HN 0.577 nan 8.150 nan 0.000 0.443 136 F N -1.957 118.034 119.950 0.068 0.000 2.678 136 F HA 0.218 4.744 4.527 -0.002 0.000 0.305 136 F C 0.631 176.476 175.800 0.074 0.000 1.090 136 F CA 0.105 58.163 58.000 0.097 0.000 1.272 136 F CB 0.386 39.465 39.000 0.132 0.000 1.060 136 F HN 0.200 nan 8.300 nan 0.000 0.576 137 D N 1.749 122.236 120.400 0.144 0.000 2.772 137 D HA -0.166 4.473 4.640 -0.002 0.000 0.233 137 D C -0.943 175.421 176.300 0.106 0.000 1.143 137 D CA 0.342 54.398 54.000 0.093 0.000 0.700 137 D CB -0.987 39.858 40.800 0.075 0.000 1.076 137 D HN 0.041 nan 8.370 nan 0.000 0.430 138 V N 0.973 120.978 119.914 0.150 0.000 2.531 138 V HA 0.425 4.544 4.120 -0.002 0.000 0.301 138 V C -0.034 176.123 176.094 0.104 0.000 1.034 138 V CA -0.836 61.544 62.300 0.134 0.000 0.865 138 V CB 2.023 33.985 31.823 0.231 0.000 0.995 138 V HN 0.116 nan 8.190 nan 0.000 0.424 139 D N 5.085 125.513 120.400 0.047 0.000 2.461 139 D HA 0.470 5.109 4.640 -0.002 0.000 0.240 139 D C -0.796 175.512 176.300 0.013 0.000 1.094 139 D CA -0.174 53.843 54.000 0.028 0.000 0.868 139 D CB 1.019 41.821 40.800 0.003 0.000 1.062 139 D HN 0.446 nan 8.370 nan 0.000 0.530 140 I N 3.483 124.073 120.570 0.034 0.000 2.382 140 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 140 I C 0.314 176.444 176.117 0.022 0.000 1.002 140 I CA -1.039 60.257 61.300 -0.007 0.000 1.135 140 I CB 1.331 39.285 38.000 -0.077 0.000 1.288 140 I HN 0.362 nan 8.210 nan 0.000 0.448 141 H N 8.431 127.447 119.070 -0.090 0.000 2.948 141 H HA 0.049 4.604 4.556 -0.002 0.000 0.351 141 H C -1.830 173.438 175.328 -0.099 0.000 1.079 141 H CA -0.313 55.662 56.048 -0.121 0.000 1.407 141 H CB 1.083 30.741 29.762 -0.173 0.000 1.373 141 H HN 0.324 nan 8.280 nan 0.000 0.605 142 P HA -0.065 nan 4.420 nan 0.000 0.221 142 P C 0.376 177.543 177.300 -0.222 0.000 1.150 142 P CA 1.746 64.662 63.100 -0.307 0.000 0.800 142 P CB 0.238 31.664 31.700 -0.457 0.000 0.787 143 A N -0.813 121.773 122.820 -0.391 0.000 2.238 143 A HA 0.387 4.706 4.320 -0.002 0.000 0.208 143 A C 1.172 178.834 177.584 0.130 0.000 1.177 143 A CA 0.134 52.058 52.037 -0.189 0.000 0.804 143 A CB -1.006 17.869 19.000 -0.209 0.000 0.823 143 A HN 0.197 nan 8.150 nan 0.000 0.482 144 A N 0.397 123.291 122.820 0.124 0.000 2.462 144 A HA 0.463 4.782 4.320 -0.002 0.000 0.243 144 A C 0.133 177.704 177.584 -0.021 0.000 1.076 144 A CA -0.024 52.026 52.037 0.021 0.000 0.773 144 A CB 0.045 18.986 19.000 -0.098 0.000 1.010 144 A HN 0.403 nan 8.150 nan 0.000 0.493 145 K N 1.517 121.892 120.400 -0.042 0.000 2.240 145 K HA 0.620 4.939 4.320 -0.002 0.000 0.271 145 K C -1.130 175.411 176.600 -0.098 0.000 1.018 145 K CA 0.210 56.442 56.287 -0.091 0.000 0.874 145 K CB 1.297 33.815 32.500 0.031 0.000 1.098 145 K HN 0.630 nan 8.250 nan 0.000 0.458 146 I N 1.906 122.418 120.570 -0.096 0.000 2.533 146 I HA 0.322 4.491 4.170 -0.002 0.000 0.290 146 I C 0.684 176.803 176.117 0.003 0.000 1.056 146 I CA -0.924 60.331 61.300 -0.075 0.000 1.057 146 I CB 2.123 40.013 38.000 -0.183 0.000 1.240 146 I HN 0.689 nan 8.210 nan 0.000 0.423 147 G N 4.016 112.811 108.800 -0.009 0.000 2.485 147 G HA2 0.279 4.238 3.960 -0.002 0.000 0.260 147 G HA3 0.279 4.238 3.960 -0.002 0.000 0.260 147 G C -0.328 174.604 174.900 0.054 0.000 1.459 147 G CA -0.166 44.959 45.100 0.042 0.000 1.060 147 G HN 0.754 nan 8.290 nan 0.000 0.546 148 H N -3.013 116.051 119.070 -0.011 0.000 2.676 148 H HA 0.506 5.061 4.556 -0.001 0.000 0.352 148 H C 0.707 176.032 175.328 -0.005 0.000 1.193 148 H CA -0.473 55.570 56.048 -0.009 0.000 1.243 148 H CB 1.031 30.798 29.762 0.009 0.000 1.751 148 H HN 1.508 nan 8.280 nan 0.000 0.567 149 G N 0.804 109.620 108.800 0.026 0.000 2.147 149 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.244 149 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.244 149 G C -0.109 174.760 174.900 -0.051 0.000 1.005 149 G CA 0.185 45.274 45.100 -0.019 0.000 0.713 149 G HN 0.548 nan 8.290 nan 0.000 0.515 150 I N 0.297 120.828 120.570 -0.065 0.000 2.474 150 I HA 0.528 4.697 4.170 -0.002 0.000 0.287 150 I C 0.656 176.724 176.117 -0.083 0.000 1.048 150 I CA -0.424 60.812 61.300 -0.108 0.000 1.383 150 I CB 1.370 39.229 38.000 -0.235 0.000 1.412 150 I HN 0.287 nan 8.210 nan 0.000 0.531 151 M N 7.017 126.615 119.600 -0.003 0.000 2.093 151 M HA 0.417 4.896 4.480 -0.002 0.000 0.297 151 M C -1.838 174.635 176.300 0.288 0.000 0.938 151 M CA -0.209 55.129 55.300 0.064 0.000 0.920 151 M CB 1.191 33.810 32.600 0.032 0.000 1.517 151 M HN 0.397 nan 8.290 nan 0.000 0.427 152 F N 3.272 123.196 119.950 -0.043 0.000 2.310 152 F HA 0.234 4.760 4.527 -0.002 0.000 0.365 152 F C 0.185 175.947 175.800 -0.065 0.000 1.080 152 F CA -1.132 56.839 58.000 -0.049 0.000 1.187 152 F CB 0.597 39.569 39.000 -0.046 0.000 1.465 152 F HN 0.554 nan 8.300 nan 0.000 0.496 153 D N 3.053 123.495 120.400 0.070 0.000 2.348 153 D HA 0.077 4.716 4.640 -0.002 0.000 0.253 153 D C 0.865 177.098 176.300 -0.111 0.000 1.161 153 D CA 1.099 55.017 54.000 -0.138 0.000 0.876 153 D CB 0.279 40.974 40.800 -0.175 0.000 1.160 153 D HN 0.531 nan 8.370 nan 0.000 0.459 154 H N 3.435 122.532 119.070 0.046 0.000 4.905 154 H HA -0.377 4.178 4.556 -0.002 0.000 0.065 154 H C 1.460 176.817 175.328 0.049 0.000 0.584 154 H CA 2.155 58.225 56.048 0.037 0.000 0.984 154 H CB -1.660 28.109 29.762 0.012 0.000 0.446 154 H HN 0.704 nan 8.280 nan 0.000 0.786 155 A N -0.429 122.474 122.820 0.138 0.000 4.159 155 A HA -0.294 4.025 4.320 -0.002 0.000 0.263 155 A C 1.067 178.681 177.584 0.049 0.000 0.889 155 A CA 2.367 54.447 52.037 0.070 0.000 1.227 155 A CB -2.407 16.682 19.000 0.148 0.000 1.051 155 A HN 0.738 nan 8.150 nan 0.000 0.820 156 T N 0.356 114.956 114.554 0.077 0.000 2.849 156 T HA 0.438 4.787 4.350 -0.002 0.000 0.289 156 T C 1.739 176.444 174.700 0.007 0.000 1.010 156 T CA 1.857 63.989 62.100 0.054 0.000 1.161 156 T CB 0.371 69.269 68.868 0.050 0.000 0.989 156 T HN 2.294 nan 8.240 nan 0.000 0.523 157 G N 3.444 112.246 108.800 0.004 0.000 2.162 157 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.260 157 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.260 157 G C 0.269 175.133 174.900 -0.060 0.000 0.976 157 G CA -0.303 44.783 45.100 -0.023 0.000 0.655 157 G HN 0.748 nan 8.290 nan 0.000 0.533 158 I N 0.691 121.209 120.570 -0.087 0.000 2.588 158 I HA 0.354 4.523 4.170 -0.002 0.000 0.283 158 I C 0.382 176.427 176.117 -0.120 0.000 1.119 158 I CA -0.073 61.124 61.300 -0.171 0.000 1.419 158 I CB 1.261 39.056 38.000 -0.341 0.000 1.394 158 I HN -0.087 nan 8.210 nan 0.000 0.562 159 V N 7.356 127.188 119.914 -0.135 0.000 2.569 159 V HA 0.319 4.438 4.120 -0.002 0.000 0.301 159 V C -0.376 175.631 176.094 -0.144 0.000 1.044 159 V CA -0.615 61.621 62.300 -0.107 0.000 0.874 159 V CB 2.006 33.779 31.823 -0.083 0.000 1.002 159 V HN 0.360 nan 8.190 nan 0.000 0.424 160 V N 3.894 123.725 119.914 -0.139 0.000 2.378 160 V HA 0.666 4.785 4.120 -0.002 0.000 0.288 160 V C 0.890 176.842 176.094 -0.237 0.000 1.016 160 V CA -0.347 61.845 62.300 -0.180 0.000 0.840 160 V CB 1.705 33.441 31.823 -0.145 0.000 0.994 160 V HN 0.944 nan 8.190 nan 0.000 0.431 161 G N 2.251 110.773 108.800 -0.464 0.000 2.594 161 G HA2 0.210 4.169 3.960 -0.002 0.000 0.243 161 G HA3 0.210 4.169 3.960 -0.002 0.000 0.243 161 G C 0.745 175.381 174.900 -0.440 0.000 1.229 161 G CA 0.148 44.743 45.100 -0.841 0.000 0.843 161 G HN 0.902 nan 8.290 nan 0.000 0.578 162 E N -0.661 119.364 120.200 -0.292 0.000 2.114 162 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 162 E C 2.041 178.644 176.600 0.005 0.000 1.008 162 E CA 1.900 58.120 56.400 -0.300 0.000 0.810 162 E CB -0.086 29.228 29.700 -0.644 0.000 0.739 162 E HN 0.520 nan 8.360 nan 0.000 0.456 163 T N -1.323 113.412 114.554 0.302 0.000 3.223 163 T HA 0.274 4.623 4.350 -0.002 0.000 0.259 163 T C 0.192 174.975 174.700 0.138 0.000 1.015 163 T CA -0.421 61.772 62.100 0.156 0.000 0.908 163 T CB 0.515 69.419 68.868 0.061 0.000 1.054 163 T HN -0.097 nan 8.240 nan 0.000 0.567 164 S N 0.870 116.624 115.700 0.090 0.000 2.603 164 S HA 0.615 5.084 4.470 -0.002 0.000 0.268 164 S C -0.065 174.536 174.600 0.003 0.000 1.317 164 S CA -0.650 57.568 58.200 0.030 0.000 1.012 164 S CB 1.394 64.555 63.200 -0.065 0.000 0.926 164 S HN 0.342 nan 8.310 nan 0.000 0.539 165 V N 1.999 121.910 119.914 -0.005 0.000 2.925 165 V HA 0.574 4.693 4.120 -0.002 0.000 0.311 165 V C -0.889 175.186 176.094 -0.031 0.000 1.104 165 V CA -0.625 61.667 62.300 -0.013 0.000 0.954 165 V CB 1.872 33.700 31.823 0.010 0.000 1.022 165 V HN 0.770 nan 8.190 nan 0.000 0.427 166 I N 2.536 123.080 120.570 -0.043 0.000 2.534 166 I HA 0.385 4.554 4.170 -0.002 0.000 0.286 166 I C 0.072 176.156 176.117 -0.055 0.000 1.094 166 I CA -0.378 60.892 61.300 -0.049 0.000 1.055 166 I CB 2.054 40.027 38.000 -0.045 0.000 1.225 166 I HN 0.643 nan 8.210 nan 0.000 0.435 167 E N 4.108 124.269 120.200 -0.065 0.000 2.869 167 E HA 0.270 4.619 4.350 -0.002 0.000 0.258 167 E C -0.355 176.167 176.600 -0.129 0.000 1.354 167 E CA -0.835 55.520 56.400 -0.074 0.000 1.065 167 E CB 0.615 30.274 29.700 -0.069 0.000 1.215 167 E HN 0.435 nan 8.360 nan 0.000 0.659 168 N N 1.856 120.447 118.700 -0.181 0.000 2.415 168 N HA -0.034 4.705 4.740 -0.002 0.000 0.248 168 N C -0.435 174.935 175.510 -0.233 0.000 1.271 168 N CA 0.312 53.176 53.050 -0.309 0.000 0.913 168 N CB 0.129 38.318 38.487 -0.497 0.000 1.129 168 N HN 0.403 nan 8.380 nan 0.000 0.444 169 D N -1.727 118.546 120.400 -0.212 0.000 2.911 169 D HA -0.143 4.496 4.640 -0.002 0.000 0.227 169 D C -0.641 175.581 176.300 -0.131 0.000 1.164 169 D CA 0.545 54.469 54.000 -0.127 0.000 0.782 169 D CB -1.624 39.127 40.800 -0.082 0.000 1.094 169 D HN 0.149 nan 8.370 nan 0.000 0.425 170 V N 0.266 120.109 119.914 -0.119 0.000 2.567 170 V HA 0.428 4.547 4.120 -0.002 0.000 0.289 170 V C 0.746 176.832 176.094 -0.013 0.000 1.049 170 V CA -0.269 61.978 62.300 -0.090 0.000 0.969 170 V CB 2.057 33.837 31.823 -0.072 0.000 0.995 170 V HN 0.115 nan 8.190 nan 0.000 0.471 171 S N 5.284 120.979 115.700 -0.008 0.000 2.478 171 S HA 0.707 5.176 4.470 -0.002 0.000 0.312 171 S C -0.577 174.040 174.600 0.029 0.000 1.094 171 S CA -0.413 57.809 58.200 0.036 0.000 1.081 171 S CB 1.104 64.301 63.200 -0.005 0.000 1.007 171 S HN 0.506 nan 8.310 nan 0.000 0.475 172 I N 3.537 124.148 120.570 0.068 0.000 2.466 172 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 172 I C -0.602 175.445 176.117 -0.117 0.000 1.026 172 I CA -0.647 60.594 61.300 -0.098 0.000 1.078 172 I CB 1.523 39.318 38.000 -0.342 0.000 1.249 172 I HN 0.365 nan 8.210 nan 0.000 0.429 173 L N 4.384 125.549 121.223 -0.097 0.000 2.544 173 L HA 0.331 4.670 4.340 -0.002 0.000 0.256 173 L C 0.442 177.267 176.870 -0.075 0.000 1.097 173 L CA -0.862 53.957 54.840 -0.035 0.000 0.812 173 L CB 0.588 42.654 42.059 0.011 0.000 1.440 173 L HN 0.574 nan 8.230 nan 0.000 0.496 174 Q N 0.798 120.596 119.800 -0.004 0.000 2.386 174 Q HA 0.033 4.372 4.340 -0.002 0.000 0.282 174 Q C 0.666 176.630 176.000 -0.061 0.000 1.050 174 Q CA 0.568 56.356 55.803 -0.025 0.000 0.918 174 Q CB -0.106 28.635 28.738 0.004 0.000 1.266 174 Q HN 0.845 nan 8.270 nan 0.000 0.423 175 G N 1.156 109.916 108.800 -0.067 0.000 2.168 175 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.257 175 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.257 175 G C -0.059 174.790 174.900 -0.085 0.000 0.997 175 G CA 0.237 45.297 45.100 -0.067 0.000 0.708 175 G HN 0.561 nan 8.290 nan 0.000 0.520 176 V N 0.862 120.702 119.914 -0.123 0.000 2.498 176 V HA 0.595 4.714 4.120 -0.002 0.000 0.279 176 V C 0.658 176.666 176.094 -0.144 0.000 1.048 176 V CA 0.282 62.501 62.300 -0.135 0.000 0.967 176 V CB 1.688 33.406 31.823 -0.176 0.000 0.988 176 V HN 0.280 nan 8.190 nan 0.000 0.473 177 T N 6.858 121.345 114.554 -0.111 0.000 2.792 177 T HA 0.578 4.927 4.350 -0.002 0.000 0.280 177 T C -0.438 174.201 174.700 -0.101 0.000 0.990 177 T CA -0.304 61.733 62.100 -0.105 0.000 0.960 177 T CB 0.820 69.644 68.868 -0.073 0.000 0.939 177 T HN 0.364 nan 8.240 nan 0.000 0.439 178 L N 3.646 124.794 121.223 -0.126 0.000 2.301 178 L HA 0.732 5.071 4.340 -0.002 0.000 0.278 178 L C 0.691 177.466 176.870 -0.158 0.000 1.022 178 L CA -0.386 54.387 54.840 -0.112 0.000 0.854 178 L CB 0.856 42.842 42.059 -0.122 0.000 1.226 178 L HN 0.849 nan 8.230 nan 0.000 0.429 179 G N 1.527 110.295 108.800 -0.053 0.000 2.846 179 G HA2 0.662 4.621 3.960 -0.002 0.000 0.299 179 G HA3 0.662 4.621 3.960 -0.002 0.000 0.299 179 G C -1.016 174.065 174.900 0.302 0.000 1.242 179 G CA -0.185 44.929 45.100 0.023 0.000 0.800 179 G HN 0.542 nan 8.290 nan 0.000 0.538 180 G N -1.036 107.939 108.800 0.291 0.000 2.509 180 G HA2 0.620 4.579 3.960 -0.002 0.000 0.328 180 G HA3 0.620 4.579 3.960 -0.002 0.000 0.328 180 G C 0.257 175.189 174.900 0.053 0.000 1.194 180 G CA 0.462 45.639 45.100 0.129 0.000 0.967 180 G HN 0.996 nan 8.290 nan 0.000 0.488 188 R N 0.897 121.224 120.500 -0.288 0.000 2.538 188 R HA 0.241 4.580 4.340 -0.002 0.000 0.372 188 R C -0.248 175.796 176.300 -0.426 0.000 0.950 188 R CA -0.352 55.525 56.100 -0.372 0.000 1.168 188 R CB 0.610 30.627 30.300 -0.471 0.000 1.542 188 R HN 0.178 nan 8.270 nan 0.000 0.536 189 H N 0.850 119.902 119.070 -0.031 0.000 2.771 189 H HA 0.483 5.038 4.556 -0.002 0.000 0.367 189 H C -2.702 172.609 175.328 -0.029 0.000 1.172 189 H CA -2.679 53.348 56.048 -0.035 0.000 1.186 189 H CB 1.600 31.333 29.762 -0.048 0.000 1.790 189 H HN -0.168 nan 8.280 nan 0.000 0.556 190 P HA 0.017 nan 4.420 nan 0.000 0.268 190 P C -0.564 176.752 177.300 0.026 0.000 1.208 190 P CA 0.085 63.209 63.100 0.040 0.000 0.777 190 P CB 0.621 32.329 31.700 0.012 0.000 0.875 191 K N 1.465 121.871 120.400 0.010 0.000 2.521 191 K HA 0.362 4.681 4.320 -0.002 0.000 0.248 191 K C -1.325 175.268 176.600 -0.012 0.000 0.978 191 K CA -0.437 55.852 56.287 0.003 0.000 0.947 191 K CB 0.763 33.269 32.500 0.010 0.000 1.165 191 K HN 0.062 nan 8.250 nan 0.000 0.445 192 V N 5.128 125.026 119.914 -0.027 0.000 2.348 192 V HA 0.362 4.481 4.120 -0.002 0.000 0.270 192 V C 0.528 176.584 176.094 -0.064 0.000 1.037 192 V CA -0.946 61.326 62.300 -0.047 0.000 0.872 192 V CB 0.527 32.318 31.823 -0.054 0.000 1.002 192 V HN 0.525 nan 8.190 nan 0.000 0.464 193 R N 2.920 123.377 120.500 -0.072 0.000 2.738 193 R HA 0.231 4.570 4.340 -0.002 0.000 0.275 193 R C 0.687 176.877 176.300 -0.184 0.000 1.121 193 R CA -0.480 55.567 56.100 -0.089 0.000 1.207 193 R CB 0.547 30.818 30.300 -0.050 0.000 1.141 193 R HN 0.946 nan 8.270 nan 0.000 0.571 194 E N -0.731 119.340 120.200 -0.216 0.000 2.438 194 E HA 0.157 4.506 4.350 -0.002 0.000 0.261 194 E C 0.557 176.646 176.600 -0.853 0.000 1.103 194 E CA 0.252 56.426 56.400 -0.376 0.000 0.959 194 E CB 0.129 29.685 29.700 -0.239 0.000 0.958 194 E HN 0.691 nan 8.360 nan 0.000 0.447 195 G N 0.981 109.295 108.800 -0.810 0.000 2.196 195 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.268 195 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.268 195 G C 0.340 174.905 174.900 -0.558 0.000 0.975 195 G CA 0.285 44.796 45.100 -0.982 0.000 0.648 195 G HN 0.485 nan 8.290 nan 0.000 0.538 196 V N 1.238 120.909 119.914 -0.405 0.000 2.740 196 V HA 0.432 4.551 4.120 -0.002 0.000 0.303 196 V C 0.850 176.859 176.094 -0.141 0.000 1.054 196 V CA 0.799 62.964 62.300 -0.225 0.000 1.106 196 V CB 1.291 33.016 31.823 -0.163 0.000 0.957 196 V HN 0.381 nan 8.190 nan 0.000 0.486 197 M N 6.151 125.692 119.600 -0.098 0.000 2.181 197 M HA 0.555 5.034 4.480 -0.002 0.000 0.323 197 M C -0.882 175.385 176.300 -0.056 0.000 1.004 197 M CA -0.049 55.213 55.300 -0.064 0.000 0.941 197 M CB 1.716 34.288 32.600 -0.048 0.000 1.579 197 M HN 0.385 nan 8.290 nan 0.000 0.427 198 I N 2.402 122.939 120.570 -0.054 0.000 2.362 198 I HA 0.454 4.623 4.170 -0.002 0.000 0.289 198 I C 0.770 176.857 176.117 -0.051 0.000 0.994 198 I CA -0.642 60.624 61.300 -0.057 0.000 1.158 198 I CB 1.641 39.595 38.000 -0.076 0.000 1.315 198 I HN 0.782 nan 8.210 nan 0.000 0.451 199 G N 4.164 112.939 108.800 -0.042 0.000 2.606 199 G HA2 0.456 4.415 3.960 -0.002 0.000 0.252 199 G HA3 0.456 4.415 3.960 -0.002 0.000 0.252 199 G C 0.149 175.024 174.900 -0.042 0.000 1.206 199 G CA -0.424 44.655 45.100 -0.035 0.000 0.861 199 G HN 0.792 nan 8.290 nan 0.000 0.561 200 A N -0.482 122.317 122.820 -0.035 0.000 2.540 200 A HA 0.509 4.828 4.320 -0.002 0.000 0.239 200 A C 1.710 179.267 177.584 -0.045 0.000 1.061 200 A CA 1.252 53.265 52.037 -0.041 0.000 0.758 200 A CB -0.345 18.632 19.000 -0.038 0.000 0.991 200 A HN 2.591 nan 8.150 nan 0.000 0.502 201 G N 0.864 109.633 108.800 -0.052 0.000 2.234 201 G HA2 0.091 4.050 3.960 -0.002 0.000 0.260 201 G HA3 0.091 4.050 3.960 -0.002 0.000 0.260 201 G C 0.722 175.594 174.900 -0.048 0.000 0.987 201 G CA 0.601 45.672 45.100 -0.047 0.000 0.625 201 G HN 2.310 nan 8.290 nan 0.000 0.532 202 A N 0.412 123.201 122.820 -0.052 0.000 2.511 202 A HA 0.512 4.831 4.320 -0.002 0.000 0.242 202 A C 0.490 178.042 177.584 -0.053 0.000 1.069 202 A CA 0.619 52.627 52.037 -0.048 0.000 0.763 202 A CB 0.304 19.274 19.000 -0.049 0.000 1.001 202 A HN 0.254 nan 8.150 nan 0.000 0.498 203 K N 3.183 123.558 120.400 -0.042 0.000 2.425 203 K HA 0.438 4.757 4.320 -0.002 0.000 0.259 203 K C -1.096 175.485 176.600 -0.031 0.000 0.978 203 K CA 0.062 56.326 56.287 -0.039 0.000 0.883 203 K CB 1.348 33.831 32.500 -0.029 0.000 1.110 203 K HN 0.620 nan 8.250 nan 0.000 0.436 204 I N 5.200 125.750 120.570 -0.034 0.000 2.330 204 I HA 0.275 4.444 4.170 -0.002 0.000 0.286 204 I C -0.192 175.922 176.117 -0.005 0.000 1.025 204 I CA -0.645 60.642 61.300 -0.022 0.000 1.197 204 I CB 0.594 38.576 38.000 -0.030 0.000 1.358 204 I HN 0.246 nan 8.210 nan 0.000 0.467 205 L N 6.200 127.425 121.223 0.004 0.000 2.317 205 L HA 0.867 5.206 4.340 -0.002 0.000 0.281 205 L C 0.602 177.486 176.870 0.023 0.000 1.024 205 L CA -0.569 54.284 54.840 0.022 0.000 0.810 205 L CB 1.536 43.603 42.059 0.014 0.000 1.240 205 L HN 0.815 nan 8.230 nan 0.000 0.427 206 G N 2.245 111.068 108.800 0.038 0.000 2.712 206 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.683 206 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.683 206 G C -0.644 174.262 174.900 0.009 0.000 1.320 206 G CA -0.613 44.492 45.100 0.008 0.000 0.847 206 G HN 0.821 nan 8.290 nan 0.000 0.553 207 N N 0.334 119.023 118.700 -0.018 0.000 3.050 207 N HA 0.423 5.162 4.740 -0.002 0.000 0.289 207 N C 0.477 175.986 175.510 -0.001 0.000 1.209 207 N CA 0.205 53.248 53.050 -0.011 0.000 1.154 207 N CB -0.718 37.751 38.487 -0.031 0.000 1.444 207 N HN 0.886 nan 8.380 nan 0.000 0.529 208 I N -2.076 118.498 120.570 0.007 0.000 2.740 208 I HA 0.588 4.757 4.170 -0.002 0.000 0.303 208 I C -0.301 175.820 176.117 0.007 0.000 1.044 208 I CA -1.058 60.246 61.300 0.006 0.000 1.064 208 I CB 1.875 39.877 38.000 0.004 0.000 1.249 208 I HN -0.063 nan 8.210 nan 0.000 0.433 209 E N 3.683 123.888 120.200 0.008 0.000 2.259 209 E HA 0.345 4.694 4.350 -0.002 0.000 0.281 209 E C -0.990 175.613 176.600 0.005 0.000 1.027 209 E CA -0.452 55.953 56.400 0.009 0.000 0.838 209 E CB 2.485 32.193 29.700 0.015 0.000 1.066 209 E HN 0.457 nan 8.360 nan 0.000 0.401 210 V N 3.192 123.105 119.914 -0.003 0.000 2.284 210 V HA 0.249 4.368 4.120 -0.002 0.000 0.274 210 V C 0.713 176.800 176.094 -0.011 0.000 1.023 210 V CA -0.761 61.532 62.300 -0.010 0.000 0.808 210 V CB 1.288 33.095 31.823 -0.027 0.000 1.035 210 V HN 0.740 nan 8.190 nan 0.000 0.445 211 G N 4.333 113.141 108.800 0.013 0.000 2.562 211 G HA2 0.123 4.082 3.960 -0.002 0.000 0.233 211 G HA3 0.123 4.082 3.960 -0.002 0.000 0.233 211 G C 0.296 175.201 174.900 0.009 0.000 1.266 211 G CA -0.387 44.735 45.100 0.037 0.000 0.852 211 G HN 0.872 nan 8.290 nan 0.000 0.581 212 K N 0.491 120.913 120.400 0.037 0.000 2.527 212 K HA -0.072 4.247 4.320 -0.002 0.000 0.278 212 K C -0.454 176.104 176.600 -0.070 0.000 0.981 212 K CA 0.116 56.374 56.287 -0.047 0.000 1.009 212 K CB 0.078 32.675 32.500 0.162 0.000 0.895 212 K HN 0.638 nan 8.250 nan 0.000 0.493 213 Y N -1.571 118.577 120.300 -0.254 0.000 4.324 213 Y HA -0.330 4.218 4.550 -0.002 0.000 0.224 213 Y C 0.656 176.375 175.900 -0.302 0.000 1.113 213 Y CA 0.711 58.578 58.100 -0.389 0.000 1.887 213 Y CB -2.279 35.698 38.460 -0.805 0.000 1.602 213 Y HN 0.812 nan 8.280 nan 0.000 0.654 214 A N 0.504 123.256 122.820 -0.113 0.000 2.313 214 A HA 0.628 4.947 4.320 -0.002 0.000 0.261 214 A C 0.437 177.988 177.584 -0.055 0.000 1.090 214 A CA -0.391 51.618 52.037 -0.047 0.000 0.807 214 A CB 0.575 19.562 19.000 -0.022 0.000 1.055 214 A HN 0.309 nan 8.150 nan 0.000 0.492 215 K N 0.653 121.037 120.400 -0.028 0.000 2.397 215 K HA 0.514 4.833 4.320 -0.002 0.000 0.253 215 K C -1.451 175.136 176.600 -0.022 0.000 0.932 215 K CA -0.539 55.732 56.287 -0.027 0.000 0.795 215 K CB 1.775 34.266 32.500 -0.015 0.000 1.159 215 K HN 0.453 nan 8.250 nan 0.000 0.424 216 I N 2.393 122.946 120.570 -0.029 0.000 2.362 216 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 216 I C 0.877 176.979 176.117 -0.025 0.000 0.994 216 I CA -0.585 60.699 61.300 -0.027 0.000 1.158 216 I CB 0.959 38.937 38.000 -0.035 0.000 1.315 216 I HN 0.684 nan 8.210 nan 0.000 0.451 217 G N 4.329 113.117 108.800 -0.019 0.000 2.544 217 G HA2 0.414 4.373 3.960 -0.002 0.000 0.242 217 G HA3 0.414 4.373 3.960 -0.002 0.000 0.242 217 G C 0.254 175.140 174.900 -0.023 0.000 1.247 217 G CA -0.335 44.754 45.100 -0.019 0.000 0.840 217 G HN 0.832 nan 8.290 nan 0.000 0.578 218 A N 1.525 124.331 122.820 -0.023 0.000 2.531 218 A HA 0.317 4.636 4.320 -0.002 0.000 0.236 218 A C 1.302 178.870 177.584 -0.026 0.000 1.062 218 A CA 0.556 52.577 52.037 -0.027 0.000 0.760 218 A CB -0.133 18.852 19.000 -0.026 0.000 0.995 218 A HN 1.121 nan 8.150 nan 0.000 0.501 219 N N -0.200 118.482 118.700 -0.029 0.000 2.857 219 N HA -0.160 4.579 4.740 -0.002 0.000 0.242 219 N C 0.275 175.771 175.510 -0.023 0.000 0.983 219 N CA 1.467 54.501 53.050 -0.027 0.000 0.934 219 N CB -1.857 36.615 38.487 -0.024 0.000 1.115 219 N HN 0.668 nan 8.380 nan 0.000 0.593 220 S N -0.280 115.406 115.700 -0.023 0.000 2.580 220 S HA 0.359 4.828 4.470 -0.002 0.000 0.266 220 S C 0.610 175.198 174.600 -0.021 0.000 1.354 220 S CA -0.240 57.949 58.200 -0.020 0.000 1.008 220 S CB 1.696 64.884 63.200 -0.019 0.000 0.898 220 S HN 0.089 nan 8.310 nan 0.000 0.555 221 V N 2.574 122.478 119.914 -0.016 0.000 2.398 221 V HA 0.257 4.376 4.120 -0.002 0.000 0.282 221 V C -0.575 175.512 176.094 -0.012 0.000 1.014 221 V CA -0.662 61.629 62.300 -0.015 0.000 0.838 221 V CB 1.367 33.183 31.823 -0.012 0.000 1.018 221 V HN 0.642 nan 8.190 nan 0.000 0.432 222 V N 6.814 126.720 119.914 -0.013 0.000 2.385 222 V HA 0.334 4.453 4.120 -0.002 0.000 0.269 222 V C 0.717 176.808 176.094 -0.005 0.000 1.043 222 V CA 0.085 62.380 62.300 -0.009 0.000 0.906 222 V CB 1.229 33.044 31.823 -0.013 0.000 0.995 222 V HN 0.763 nan 8.190 nan 0.000 0.467 223 L N 3.738 124.959 121.223 -0.003 0.000 2.609 223 L HA 0.316 4.655 4.340 -0.002 0.000 0.230 223 L C 0.842 177.712 176.870 -0.000 0.000 1.064 223 L CA 0.163 55.002 54.840 -0.001 0.000 0.873 223 L CB 0.126 42.184 42.059 -0.002 0.000 1.139 223 L HN 0.679 nan 8.230 nan 0.000 0.490 224 N N 0.390 119.091 118.700 0.001 0.000 2.432 224 N HA 0.424 5.163 4.740 -0.002 0.000 0.292 224 N C -2.777 172.735 175.510 0.004 0.000 1.193 224 N CA -1.677 51.374 53.050 0.003 0.000 0.878 224 N CB 0.416 38.906 38.487 0.003 0.000 1.252 224 N HN -0.274 nan 8.380 nan 0.000 0.520 225 P HA 0.015 nan 4.420 nan 0.000 0.267 225 P C -0.593 176.714 177.300 0.012 0.000 1.201 225 P CA -0.063 63.042 63.100 0.009 0.000 0.775 225 P CB 0.531 32.238 31.700 0.012 0.000 0.854 226 V N 4.100 124.022 119.914 0.013 0.000 2.495 226 V HA 0.394 4.513 4.120 -0.002 0.000 0.298 226 V C -2.233 173.880 176.094 0.031 0.000 1.031 226 V CA -2.119 60.191 62.300 0.018 0.000 0.871 226 V CB 1.544 33.373 31.823 0.009 0.000 0.988 226 V HN 0.491 nan 8.190 nan 0.000 0.432 227 P HA 0.228 nan 4.420 nan 0.000 0.275 227 P C -0.129 177.231 177.300 0.101 0.000 1.227 227 P CA -0.423 62.716 63.100 0.065 0.000 0.781 227 P CB 0.419 32.155 31.700 0.059 0.000 0.906 228 E N 1.635 121.920 120.200 0.141 0.000 2.492 228 E HA -0.168 4.181 4.350 -0.002 0.000 0.266 228 E C -0.136 176.678 176.600 0.357 0.000 1.047 228 E CA 0.437 56.987 56.400 0.249 0.000 0.968 228 E CB -0.232 29.675 29.700 0.344 0.000 0.960 228 E HN 0.454 nan 8.360 nan 0.000 0.452 229 Y N -2.294 118.067 120.300 0.102 0.000 4.860 229 Y HA -0.360 4.189 4.550 -0.002 0.000 0.229 229 Y C 0.723 176.656 175.900 0.054 0.000 0.996 229 Y CA 0.849 59.003 58.100 0.089 0.000 1.957 229 Y CB -2.007 36.489 38.460 0.058 0.000 1.564 229 Y HN 0.633 nan 8.280 nan 0.000 0.553 230 A N -0.357 122.550 122.820 0.145 0.000 2.250 230 A HA 0.735 5.054 4.320 -0.002 0.000 0.283 230 A C 0.544 178.156 177.584 0.048 0.000 1.206 230 A CA 0.533 52.623 52.037 0.088 0.000 0.840 230 A CB 0.467 19.508 19.000 0.069 0.000 1.220 230 A HN 0.188 nan 8.150 nan 0.000 0.505 231 T N 0.465 115.039 114.554 0.034 0.000 2.890 231 T HA 0.602 4.951 4.350 -0.002 0.000 0.295 231 T C -0.592 174.114 174.700 0.011 0.000 0.993 231 T CA 0.246 62.356 62.100 0.017 0.000 0.979 231 T CB 1.213 70.091 68.868 0.017 0.000 0.967 231 T HN 1.120 nan 8.240 nan 0.000 0.441 232 A N 2.621 125.443 122.820 0.003 0.000 2.318 232 A HA 0.964 5.283 4.320 -0.002 0.000 0.324 232 A C -0.321 177.260 177.584 -0.005 0.000 1.170 232 A CA -0.714 51.324 52.037 0.001 0.000 0.810 232 A CB 0.854 19.853 19.000 -0.001 0.000 1.198 232 A HN 1.107 nan 8.150 nan 0.000 0.484 233 A N 1.399 124.217 122.820 -0.004 0.000 2.549 233 A HA 0.981 5.300 4.320 -0.002 0.000 0.297 233 A C 0.019 177.599 177.584 -0.006 0.000 1.061 233 A CA 0.050 52.083 52.037 -0.007 0.000 0.690 233 A CB 1.196 20.193 19.000 -0.006 0.000 1.287 233 A HN 2.847 nan 8.150 nan 0.000 0.402 234 G N -1.202 107.592 108.800 -0.009 0.000 2.440 234 G HA2 0.448 4.407 3.960 -0.002 0.000 0.684 234 G HA3 0.448 4.407 3.960 -0.002 0.000 0.684 234 G C -1.221 173.674 174.900 -0.009 0.000 1.309 234 G CA -0.213 44.883 45.100 -0.008 0.000 0.931 234 G HN 1.750 nan 8.290 nan 0.000 0.612 235 V N 2.427 122.336 119.914 -0.008 0.000 2.327 235 V HA 0.456 4.575 4.120 -0.002 0.000 0.272 235 V C -1.435 174.656 176.094 -0.006 0.000 1.019 235 V CA -0.956 61.339 62.300 -0.008 0.000 0.814 235 V CB 0.577 32.394 31.823 -0.010 0.000 1.040 235 V HN 0.783 nan 8.190 nan 0.000 0.440 236 P HA 0.502 nan 4.420 nan 0.000 0.272 236 P C -0.168 177.129 177.300 -0.005 0.000 1.240 236 P CA -0.275 62.822 63.100 -0.005 0.000 0.791 236 P CB 0.651 32.349 31.700 -0.004 0.000 0.978 237 A N 1.821 124.637 122.820 -0.005 0.000 2.366 237 A HA 0.441 4.760 4.320 -0.002 0.000 0.272 237 A C 0.253 177.836 177.584 -0.001 0.000 1.135 237 A CA -0.295 51.739 52.037 -0.005 0.000 0.804 237 A CB 0.057 19.053 19.000 -0.006 0.000 1.064 237 A HN 0.492 nan 8.150 nan 0.000 0.499 238 R N 1.452 121.952 120.500 -0.000 0.000 2.939 238 R HA 0.565 4.904 4.340 -0.002 0.000 0.254 238 R C -0.928 175.375 176.300 0.005 0.000 1.123 238 R CA -1.070 55.031 56.100 0.003 0.000 1.020 238 R CB 0.983 31.285 30.300 0.002 0.000 1.206 238 R HN 0.542 nan 8.270 nan 0.000 0.491 239 I N 2.570 123.145 120.570 0.008 0.000 2.395 239 I HA 0.220 4.389 4.170 -0.002 0.000 0.289 239 I C 0.579 176.703 176.117 0.011 0.000 1.023 239 I CA -0.184 61.123 61.300 0.012 0.000 1.350 239 I CB 0.929 38.939 38.000 0.016 0.000 1.409 239 I HN 0.442 nan 8.210 nan 0.000 0.507 240 V N 0.000 119.921 119.914 0.012 0.000 2.409 240 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 240 V CA 0.000 62.306 62.300 0.010 0.000 1.235 240 V CB 0.000 31.827 31.823 0.006 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556