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 1vgw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKRKNIALIP AAXXXXXXXX XXXKQYVEIG SKTVLEHVLG IFERHEAVDL DATA SEQUENCE TVVVVSPEDT FADKVQTAFP QVRVWKNGGQ TRAETVRNGV AKLLETGLAA DATA SEQUENCE ETDNILVHDA ARCCLPSEAL ARLIEQAGNA AEGGILAVPV ADTLKRAESG DATA SEQUENCE QISATVDRSG LWQAQTPQLF QAGLLHRALA AXXLGGITDE ASAVEKLGVR DATA SEQUENCE PLLIQGDARN LKLTQPQDAY IVRLLLD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 K N 2.627 123.032 120.400 0.008 0.000 2.118 2 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 2 K C -0.018 176.587 176.600 0.009 0.000 1.000 2 K CA -0.644 55.648 56.287 0.008 0.000 0.929 2 K CB 0.944 33.450 32.500 0.009 0.000 1.021 2 K HN 0.504 nan 8.250 nan 0.000 0.463 3 R N 2.392 122.897 120.500 0.009 0.000 2.570 3 R HA 0.005 4.345 4.340 -0.000 0.000 0.277 3 R C -0.280 176.025 176.300 0.009 0.000 1.039 3 R CA 0.606 56.712 56.100 0.009 0.000 1.065 3 R CB 0.510 30.816 30.300 0.009 0.000 0.964 3 R HN 0.448 nan 8.270 nan 0.000 0.428 4 K N 1.985 122.390 120.400 0.008 0.000 2.098 4 K HA 0.201 4.521 4.320 -0.000 0.000 0.257 4 K C -0.287 176.314 176.600 0.001 0.000 0.999 4 K CA -0.622 55.669 56.287 0.006 0.000 0.924 4 K CB 0.789 33.293 32.500 0.006 0.000 1.028 4 K HN 0.407 nan 8.250 nan 0.000 0.466 5 N N 2.373 121.073 118.700 0.001 0.000 2.518 5 N HA 0.321 5.061 4.740 -0.000 0.000 0.254 5 N C -1.075 174.421 175.510 -0.022 0.000 0.979 5 N CA -0.303 52.742 53.050 -0.008 0.000 0.930 5 N CB 0.915 39.405 38.487 0.005 0.000 1.152 5 N HN 0.386 nan 8.380 nan 0.000 0.505 6 I N 1.397 121.941 120.570 -0.044 0.000 2.389 6 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 6 I C 0.379 176.411 176.117 -0.141 0.000 0.999 6 I CA -0.945 60.306 61.300 -0.082 0.000 1.129 6 I CB 1.652 39.611 38.000 -0.069 0.000 1.288 6 I HN 0.313 nan 8.210 nan 0.000 0.444 7 A N 7.000 129.682 122.820 -0.231 0.000 2.366 7 A HA 0.638 4.958 4.320 -0.000 0.000 0.272 7 A C -0.807 176.558 177.584 -0.365 0.000 1.135 7 A CA -0.218 51.568 52.037 -0.419 0.000 0.804 7 A CB 0.606 19.076 19.000 -0.884 0.000 1.064 7 A HN 0.626 nan 8.150 nan 0.000 0.499 8 L N 3.560 124.608 121.223 -0.291 0.000 2.381 8 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 8 L C -1.056 175.709 176.870 -0.176 0.000 0.988 8 L CA -0.124 54.589 54.840 -0.213 0.000 0.824 8 L CB 1.293 43.281 42.059 -0.117 0.000 1.263 8 L HN 0.589 nan 8.230 nan 0.000 0.410 9 I N 7.634 128.101 120.570 -0.172 0.000 2.437 9 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 9 I C -2.206 173.870 176.117 -0.069 0.000 1.028 9 I CA -1.641 59.593 61.300 -0.110 0.000 1.142 9 I CB 1.814 39.737 38.000 -0.127 0.000 1.266 9 I HN 0.487 nan 8.210 nan 0.000 0.461 10 P HA 0.167 nan 4.420 nan 0.000 0.279 10 P C -0.036 177.250 177.300 -0.024 0.000 1.318 10 P CA -0.113 62.976 63.100 -0.018 0.000 0.819 10 P CB 1.284 32.980 31.700 -0.008 0.000 0.927 11 A N 3.058 125.870 122.820 -0.015 0.000 2.616 11 A HA 0.589 4.909 4.320 -0.000 0.000 0.294 11 A C 0.819 178.398 177.584 -0.007 0.000 1.091 11 A CA -0.253 51.767 52.037 -0.028 0.000 0.971 11 A CB 0.004 18.985 19.000 -0.032 0.000 1.222 11 A HN 0.532 nan 8.150 nan 0.000 0.521 25 Q N 0.463 120.145 119.800 -0.198 0.000 2.282 25 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 25 Q C 0.130 176.069 176.000 -0.102 0.000 0.878 25 Q CA 0.656 56.347 55.803 -0.186 0.000 0.944 25 Q CB 0.334 28.895 28.738 -0.295 0.000 1.100 25 Q HN 0.719 nan 8.270 nan 0.000 0.509 26 Y N 0.247 120.575 120.300 0.047 0.000 2.584 26 Y HA 0.290 4.840 4.550 -0.000 0.000 0.254 26 Y C 0.422 176.306 175.900 -0.028 0.000 1.177 26 Y CA -0.804 57.296 58.100 0.000 0.000 1.216 26 Y CB 1.467 39.856 38.460 -0.117 0.000 1.172 26 Y HN -0.133 nan 8.280 nan 0.000 0.529 27 V N 3.105 123.095 119.914 0.126 0.000 2.400 27 V HA -0.077 4.043 4.120 -0.000 0.000 0.263 27 V C 0.513 176.670 176.094 0.104 0.000 1.026 27 V CA -0.100 62.250 62.300 0.083 0.000 1.077 27 V CB -0.348 31.509 31.823 0.057 0.000 1.054 27 V HN 0.244 nan 8.190 nan 0.000 0.477 28 E N 3.704 123.953 120.200 0.083 0.000 2.529 28 E HA 0.126 4.476 4.350 -0.000 0.000 0.259 28 E C 0.016 176.685 176.600 0.115 0.000 0.966 28 E CA 0.505 56.965 56.400 0.100 0.000 0.937 28 E CB 0.858 30.593 29.700 0.059 0.000 0.923 28 E HN 0.662 nan 8.360 nan 0.000 0.468 29 I N 0.435 121.108 120.570 0.172 0.000 2.531 29 I HA 0.518 4.688 4.170 -0.000 0.000 0.283 29 I C 0.854 177.111 176.117 0.235 0.000 1.083 29 I CA 0.108 61.503 61.300 0.159 0.000 1.071 29 I CB 0.803 38.857 38.000 0.090 0.000 1.210 29 I HN 0.639 nan 8.210 nan 0.000 0.450 30 G N 3.889 112.777 108.800 0.148 0.000 2.652 30 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.278 30 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.278 30 G C 0.909 175.880 174.900 0.118 0.000 1.263 30 G CA 0.907 46.093 45.100 0.143 0.000 0.966 30 G HN 2.433 nan 8.290 nan 0.000 0.544 31 S N -0.120 115.649 115.700 0.114 0.000 2.855 31 S HA 0.675 5.145 4.470 -0.000 0.000 0.249 31 S C 0.064 174.691 174.600 0.045 0.000 1.033 31 S CA 0.643 58.883 58.200 0.066 0.000 1.038 31 S CB 0.798 64.023 63.200 0.043 0.000 0.960 31 S HN 0.788 nan 8.310 nan 0.000 0.548 32 K N 1.411 121.841 120.400 0.051 0.000 2.532 32 K HA 0.538 4.858 4.320 -0.000 0.000 0.265 32 K C -0.475 176.202 176.600 0.127 0.000 0.948 32 K CA -0.592 55.686 56.287 -0.016 0.000 0.842 32 K CB 1.820 34.078 32.500 -0.403 0.000 1.392 32 K HN 0.248 nan 8.250 nan 0.000 0.436 33 T N -1.818 112.862 114.554 0.211 0.000 2.766 33 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 33 T C 1.437 176.352 174.700 0.359 0.000 1.024 33 T CA -0.785 61.502 62.100 0.312 0.000 1.018 33 T CB 0.549 69.709 68.868 0.486 0.000 1.002 33 T HN 0.194 nan 8.240 nan 0.000 0.532 34 V N 0.908 121.013 119.914 0.320 0.000 2.295 34 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 34 V C 2.527 178.770 176.094 0.248 0.000 1.049 34 V CA 1.511 63.973 62.300 0.270 0.000 1.024 34 V CB -1.207 30.694 31.823 0.131 0.000 0.648 34 V HN 0.753 nan 8.190 nan 0.000 0.447 35 L N 0.497 121.853 121.223 0.221 0.000 1.989 35 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 35 L C 2.467 179.430 176.870 0.155 0.000 1.071 35 L CA 2.040 56.987 54.840 0.178 0.000 0.749 35 L CB -0.813 41.376 42.059 0.217 0.000 0.890 35 L HN 0.372 nan 8.230 nan 0.000 0.431 36 E N -1.659 118.664 120.200 0.205 0.000 2.160 36 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 36 E C 2.075 178.738 176.600 0.105 0.000 0.991 36 E CA 1.063 57.568 56.400 0.176 0.000 0.810 36 E CB -0.160 29.683 29.700 0.238 0.000 0.742 36 E HN 0.616 nan 8.360 nan 0.000 0.466 37 H N -0.302 118.856 119.070 0.146 0.000 2.357 37 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 37 H C 2.290 177.661 175.328 0.072 0.000 1.082 37 H CA 1.038 57.152 56.048 0.110 0.000 1.342 37 H CB 0.004 29.823 29.762 0.094 0.000 1.389 37 H HN 0.049 nan 8.280 nan 0.000 0.511 38 V N 1.309 121.347 119.914 0.207 0.000 2.358 38 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 38 V C 2.762 178.944 176.094 0.147 0.000 1.047 38 V CA 1.095 63.506 62.300 0.185 0.000 1.035 38 V CB -0.505 31.463 31.823 0.241 0.000 0.658 38 V HN 0.263 nan 8.190 nan 0.000 0.452 39 L N 0.250 121.449 121.223 -0.039 0.000 2.131 39 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 39 L C 2.614 179.356 176.870 -0.214 0.000 1.092 39 L CA 1.563 56.236 54.840 -0.279 0.000 0.759 39 L CB -1.122 40.387 42.059 -0.917 0.000 0.903 39 L HN 0.474 nan 8.230 nan 0.000 0.435 40 G N 0.462 109.214 108.800 -0.079 0.000 2.442 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 40 G C 1.577 176.507 174.900 0.050 0.000 1.141 40 G CA 0.666 45.828 45.100 0.102 0.000 0.763 40 G HN 0.311 nan 8.290 nan 0.000 0.554 41 I N -0.555 119.995 120.570 -0.033 0.000 2.315 41 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 41 I C 2.332 178.284 176.117 -0.275 0.000 1.117 41 I CA 0.781 61.964 61.300 -0.197 0.000 1.404 41 I CB -0.179 37.589 38.000 -0.388 0.000 1.071 41 I HN 0.091 nan 8.210 nan 0.000 0.419 42 F N 0.697 120.610 119.950 -0.061 0.000 2.219 42 F HA -0.064 4.463 4.527 -0.000 0.000 0.294 42 F C 2.569 178.370 175.800 0.001 0.000 1.086 42 F CA 0.822 58.786 58.000 -0.059 0.000 1.330 42 F CB -0.468 38.458 39.000 -0.125 0.000 1.047 42 F HN -0.065 nan 8.300 nan 0.000 0.495 43 E N 0.675 120.973 120.200 0.163 0.000 2.209 43 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 43 E C 1.997 178.670 176.600 0.123 0.000 0.993 43 E CA 1.115 57.597 56.400 0.138 0.000 0.819 43 E CB -0.372 29.436 29.700 0.179 0.000 0.745 43 E HN 0.520 nan 8.360 nan 0.000 0.477 44 R N 0.099 120.661 120.500 0.103 0.000 2.317 44 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 44 R C 0.410 176.732 176.300 0.036 0.000 0.914 44 R CA 0.047 56.184 56.100 0.062 0.000 1.060 44 R CB -0.171 30.156 30.300 0.045 0.000 1.015 44 R HN -0.007 nan 8.270 nan 0.000 0.498 45 H N 1.328 120.391 119.070 -0.011 0.000 2.652 45 H HA 0.137 4.693 4.556 -0.000 0.000 0.298 45 H C 0.329 175.656 175.328 -0.001 0.000 1.076 45 H CA -0.124 55.907 56.048 -0.027 0.000 1.360 45 H CB 1.311 31.035 29.762 -0.063 0.000 1.421 45 H HN 0.196 nan 8.280 nan 0.000 0.464 46 E N 3.349 123.473 120.200 -0.126 0.000 2.130 46 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 46 E C 1.583 178.221 176.600 0.062 0.000 0.998 46 E CA 1.235 57.616 56.400 -0.032 0.000 0.806 46 E CB 0.040 29.686 29.700 -0.090 0.000 0.738 46 E HN 0.711 nan 8.360 nan 0.000 0.459 47 A N 1.154 124.075 122.820 0.169 0.000 2.206 47 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 47 A C 0.964 178.624 177.584 0.127 0.000 1.158 47 A CA 0.119 52.247 52.037 0.152 0.000 0.761 47 A CB 0.276 19.384 19.000 0.180 0.000 0.801 47 A HN -0.001 nan 8.150 nan 0.000 0.473 48 V N 1.169 121.174 119.914 0.152 0.000 2.439 48 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 48 V C 0.168 176.302 176.094 0.066 0.000 1.039 48 V CA -0.340 62.020 62.300 0.101 0.000 0.913 48 V CB 1.462 33.376 31.823 0.151 0.000 0.983 48 V HN 0.443 nan 8.190 nan 0.000 0.460 49 D N 3.129 123.548 120.400 0.032 0.000 2.392 49 D HA 0.243 4.883 4.640 -0.000 0.000 0.206 49 D C -0.009 176.293 176.300 0.003 0.000 1.046 49 D CA 0.526 54.537 54.000 0.020 0.000 0.865 49 D CB 1.493 42.300 40.800 0.012 0.000 0.969 49 D HN 0.315 nan 8.370 nan 0.000 0.509 50 L N -0.389 120.822 121.223 -0.019 0.000 2.710 50 L HA 0.365 4.705 4.340 -0.000 0.000 0.260 50 L C -1.744 175.061 176.870 -0.108 0.000 0.993 50 L CA -0.120 54.688 54.840 -0.054 0.000 0.877 50 L CB 2.510 44.532 42.059 -0.062 0.000 1.461 50 L HN -0.307 nan 8.230 nan 0.000 0.413 51 T N 2.200 116.664 114.554 -0.149 0.000 2.928 51 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 51 T C -1.382 173.143 174.700 -0.292 0.000 1.000 51 T CA -0.435 61.525 62.100 -0.234 0.000 0.989 51 T CB 1.710 70.458 68.868 -0.201 0.000 1.005 51 T HN 0.402 nan 8.240 nan 0.000 0.442 52 V N 3.076 122.770 119.914 -0.367 0.000 2.735 52 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 52 V C -0.581 175.294 176.094 -0.365 0.000 1.061 52 V CA -0.828 61.182 62.300 -0.483 0.000 0.913 52 V CB 2.186 33.577 31.823 -0.720 0.000 1.005 52 V HN 0.713 nan 8.190 nan 0.000 0.428 53 V N 4.125 123.849 119.914 -0.316 0.000 2.487 53 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 53 V C -0.444 175.590 176.094 -0.099 0.000 1.028 53 V CA -0.635 61.562 62.300 -0.172 0.000 0.860 53 V CB 2.000 33.758 31.823 -0.108 0.000 0.991 53 V HN 0.605 nan 8.190 nan 0.000 0.427 54 V N 5.992 125.890 119.914 -0.027 0.000 2.347 54 V HA 0.564 4.684 4.120 -0.000 0.000 0.280 54 V C 0.099 176.236 176.094 0.071 0.000 1.021 54 V CA -0.387 61.956 62.300 0.071 0.000 0.847 54 V CB 1.603 33.492 31.823 0.109 0.000 0.990 54 V HN 0.767 nan 8.190 nan 0.000 0.444 55 V N 2.325 122.297 119.914 0.097 0.000 3.234 55 V HA 0.840 4.960 4.120 -0.000 0.000 0.317 55 V C 0.366 176.516 176.094 0.094 0.000 1.147 55 V CA -0.644 61.712 62.300 0.095 0.000 1.037 55 V CB 1.958 33.852 31.823 0.119 0.000 1.148 55 V HN 0.830 nan 8.190 nan 0.000 0.455 56 S N 0.907 116.660 115.700 0.089 0.000 2.592 56 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 56 S C -1.236 173.411 174.600 0.078 0.000 1.326 56 S CA -0.503 57.742 58.200 0.075 0.000 1.024 56 S CB 0.989 64.231 63.200 0.069 0.000 0.921 56 S HN 0.821 nan 8.310 nan 0.000 0.527 57 P HA 0.025 nan 4.420 nan 0.000 0.226 57 P C 0.622 177.956 177.300 0.056 0.000 1.153 57 P CA 0.890 64.024 63.100 0.057 0.000 0.777 57 P CB 0.068 31.793 31.700 0.042 0.000 0.794 58 E N -0.185 120.050 120.200 0.059 0.000 2.216 58 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 58 E C 0.771 177.416 176.600 0.075 0.000 0.988 58 E CA 0.266 56.702 56.400 0.059 0.000 0.834 58 E CB -0.821 28.912 29.700 0.054 0.000 0.772 58 E HN 0.191 nan 8.360 nan 0.000 0.479 59 D N -0.311 120.147 120.400 0.097 0.000 2.533 59 D HA -0.071 4.569 4.640 -0.000 0.000 0.236 59 D C 0.886 177.251 176.300 0.108 0.000 1.137 59 D CA 0.749 54.828 54.000 0.131 0.000 0.867 59 D CB 0.969 41.873 40.800 0.173 0.000 1.170 59 D HN 0.170 nan 8.370 nan 0.000 0.474 60 T N 0.964 115.584 114.554 0.110 0.000 3.026 60 T HA -0.028 4.321 4.350 -0.000 0.000 0.245 60 T C 1.846 176.593 174.700 0.079 0.000 1.004 60 T CA -0.316 61.832 62.100 0.080 0.000 1.069 60 T CB -0.576 68.332 68.868 0.068 0.000 1.005 60 T HN 0.322 nan 8.240 nan 0.000 0.472 61 F N 3.046 122.938 119.950 -0.097 0.000 2.333 61 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 61 F C 2.418 178.146 175.800 -0.122 0.000 1.083 61 F CA 0.190 58.059 58.000 -0.218 0.000 1.395 61 F CB -0.636 38.013 39.000 -0.585 0.000 1.056 61 F HN 0.288 nan 8.300 nan 0.000 0.529 62 A N 0.125 122.927 122.820 -0.030 0.000 1.940 62 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 62 A C 1.903 179.429 177.584 -0.096 0.000 1.176 62 A CA 2.108 54.134 52.037 -0.019 0.000 0.631 62 A CB -0.965 18.093 19.000 0.096 0.000 0.814 62 A HN 0.415 nan 8.150 nan 0.000 0.446 63 D N -0.156 120.193 120.400 -0.084 0.000 2.123 63 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 63 D C 1.920 178.135 176.300 -0.143 0.000 0.992 63 D CA 1.523 55.478 54.000 -0.075 0.000 0.833 63 D CB -0.218 40.558 40.800 -0.041 0.000 0.954 63 D HN 0.518 nan 8.370 nan 0.000 0.455 64 K N 0.232 120.464 120.400 -0.280 0.000 2.097 64 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 64 K C 2.108 178.514 176.600 -0.323 0.000 1.049 64 K CA 0.605 56.683 56.287 -0.348 0.000 0.933 64 K CB -0.090 32.081 32.500 -0.549 0.000 0.717 64 K HN 0.042 nan 8.250 nan 0.000 0.442 65 V N 1.475 121.169 119.914 -0.367 0.000 2.343 65 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 65 V C 2.447 178.555 176.094 0.023 0.000 1.051 65 V CA 1.919 64.144 62.300 -0.125 0.000 1.036 65 V CB -0.533 31.252 31.823 -0.063 0.000 0.654 65 V HN 0.326 nan 8.190 nan 0.000 0.451 66 Q N 0.351 120.139 119.800 -0.021 0.000 2.135 66 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 66 Q C 2.161 178.165 176.000 0.007 0.000 0.981 66 Q CA 2.537 58.351 55.803 0.018 0.000 0.856 66 Q CB -0.632 28.110 28.738 0.007 0.000 0.902 66 Q HN 0.589 nan 8.270 nan 0.000 0.425 67 T N -0.359 114.170 114.554 -0.041 0.000 2.951 67 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 67 T C 1.438 176.077 174.700 -0.102 0.000 1.073 67 T CA 0.952 63.016 62.100 -0.060 0.000 1.134 67 T CB -0.237 68.589 68.868 -0.071 0.000 0.884 67 T HN 0.444 nan 8.240 nan 0.000 0.479 68 A N 0.125 122.867 122.820 -0.129 0.000 2.072 68 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 68 A C 0.509 177.737 177.584 -0.593 0.000 1.156 68 A CA 0.387 52.225 52.037 -0.332 0.000 0.701 68 A CB -0.089 18.707 19.000 -0.340 0.000 0.816 68 A HN 0.467 nan 8.150 nan 0.000 0.458 69 F N -0.032 119.894 119.950 -0.040 0.000 2.550 69 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 69 F C -1.678 174.104 175.800 -0.029 0.000 1.219 69 F CA -1.921 56.062 58.000 -0.028 0.000 1.203 69 F CB 1.623 40.609 39.000 -0.024 0.000 1.436 69 F HN 0.043 nan 8.300 nan 0.000 0.541 70 P HA -0.206 nan 4.420 nan 0.000 0.218 70 P C 1.029 178.362 177.300 0.054 0.000 1.148 70 P CA 1.541 64.664 63.100 0.039 0.000 0.822 70 P CB 0.381 32.084 31.700 0.005 0.000 0.784 71 Q N -0.673 119.171 119.800 0.073 0.000 2.389 71 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 71 Q C 0.558 176.578 176.000 0.033 0.000 0.944 71 Q CA 0.056 55.891 55.803 0.053 0.000 0.908 71 Q CB 0.057 28.827 28.738 0.053 0.000 1.002 71 Q HN 0.102 nan 8.270 nan 0.000 0.493 72 V N 2.175 122.122 119.914 0.055 0.000 2.715 72 V HA 0.032 4.152 4.120 -0.000 0.000 0.299 72 V C 0.392 176.445 176.094 -0.069 0.000 1.054 72 V CA 0.168 62.450 62.300 -0.029 0.000 1.077 72 V CB 0.925 32.732 31.823 -0.027 0.000 0.972 72 V HN 0.217 nan 8.190 nan 0.000 0.484 73 R N 3.300 123.687 120.500 -0.187 0.000 2.255 73 R HA 0.463 4.803 4.340 -0.000 0.000 0.326 73 R C -1.165 174.946 176.300 -0.315 0.000 0.986 73 R CA -0.565 55.387 56.100 -0.246 0.000 0.847 73 R CB 1.522 31.572 30.300 -0.417 0.000 1.111 73 R HN 0.466 nan 8.270 nan 0.000 0.452 74 V N 4.958 124.814 119.914 -0.096 0.000 2.304 74 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 74 V C -0.461 175.735 176.094 0.171 0.000 1.036 74 V CA -0.642 61.647 62.300 -0.018 0.000 0.840 74 V CB 0.363 32.203 31.823 0.028 0.000 1.036 74 V HN 0.579 nan 8.190 nan 0.000 0.466 75 W N 3.896 125.199 121.300 0.005 0.000 2.438 75 W HA 0.515 5.175 4.660 -0.000 0.000 0.324 75 W C 0.588 177.115 176.519 0.013 0.000 1.119 75 W CA -1.631 55.718 57.345 0.006 0.000 1.221 75 W CB 1.059 30.520 29.460 0.001 0.000 1.253 75 W HN 0.386 nan 8.180 nan 0.000 0.555 76 K N 3.018 123.553 120.400 0.224 0.000 3.045 76 K HA 0.100 4.420 4.320 -0.000 0.000 0.214 76 K C 0.406 177.061 176.600 0.092 0.000 1.213 76 K CA -0.063 56.303 56.287 0.132 0.000 1.111 76 K CB -0.154 32.402 32.500 0.094 0.000 1.454 76 K HN 0.343 nan 8.250 nan 0.000 0.498 77 N N -0.156 118.611 118.700 0.111 0.000 2.610 77 N HA 0.040 4.780 4.740 -0.000 0.000 0.307 77 N C 0.112 175.669 175.510 0.079 0.000 1.813 77 N CA -0.448 52.642 53.050 0.067 0.000 0.901 77 N CB 0.906 39.409 38.487 0.027 0.000 1.354 77 N HN 0.156 nan 8.380 nan 0.000 0.491 78 G N -0.490 108.358 108.800 0.079 0.000 2.614 78 G HA2 0.446 4.406 3.960 -0.000 0.000 0.239 78 G HA3 0.446 4.406 3.960 -0.000 0.000 0.239 78 G C 0.380 175.310 174.900 0.049 0.000 1.240 78 G CA 0.024 45.164 45.100 0.067 0.000 0.842 78 G HN 0.362 nan 8.290 nan 0.000 0.584 79 G N -1.266 107.559 108.800 0.041 0.000 2.671 79 G HA2 0.412 4.372 3.960 -0.000 0.000 0.275 79 G HA3 0.412 4.372 3.960 -0.000 0.000 0.275 79 G C 0.551 175.466 174.900 0.026 0.000 1.368 79 G CA -0.345 44.774 45.100 0.031 0.000 1.044 79 G HN 0.536 nan 8.290 nan 0.000 0.543 80 Q N -1.116 118.696 119.800 0.020 0.000 2.424 80 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 80 Q C 0.762 176.770 176.000 0.014 0.000 0.933 80 Q CA 0.800 56.613 55.803 0.017 0.000 0.929 80 Q CB 0.469 29.215 28.738 0.014 0.000 1.037 80 Q HN 0.608 nan 8.270 nan 0.000 0.511 81 T N -4.660 109.902 114.554 0.014 0.000 2.864 81 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 81 T C 0.277 174.984 174.700 0.012 0.000 1.166 81 T CA -0.966 61.140 62.100 0.010 0.000 1.007 81 T CB 2.016 70.889 68.868 0.007 0.000 1.219 81 T HN -0.078 nan 8.240 nan 0.000 0.506 82 R N 0.214 120.719 120.500 0.007 0.000 2.091 82 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 82 R C 2.470 178.777 176.300 0.013 0.000 1.136 82 R CA 1.866 57.971 56.100 0.007 0.000 0.959 82 R CB -0.946 29.353 30.300 -0.000 0.000 0.856 82 R HN 0.819 nan 8.270 nan 0.000 0.437 83 A N 0.626 123.452 122.820 0.011 0.000 1.902 83 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 83 A C 1.989 179.584 177.584 0.017 0.000 1.181 83 A CA 1.598 53.642 52.037 0.012 0.000 0.623 83 A CB -0.511 18.491 19.000 0.005 0.000 0.818 83 A HN 0.503 nan 8.150 nan 0.000 0.443 84 E N -0.940 119.270 120.200 0.018 0.000 2.106 84 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 84 E C 2.159 178.781 176.600 0.036 0.000 0.984 84 E CA 1.510 57.924 56.400 0.023 0.000 0.806 84 E CB -0.100 29.612 29.700 0.019 0.000 0.750 84 E HN 0.718 nan 8.360 nan 0.000 0.458 85 T N -1.279 113.297 114.554 0.037 0.000 2.857 85 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 85 T C 1.969 176.705 174.700 0.060 0.000 1.048 85 T CA 1.143 63.273 62.100 0.051 0.000 1.139 85 T CB -0.198 68.698 68.868 0.047 0.000 0.874 85 T HN 0.004 nan 8.240 nan 0.000 0.455 86 V N 1.281 121.223 119.914 0.048 0.000 2.343 86 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 86 V C 2.998 179.137 176.094 0.074 0.000 1.051 86 V CA 2.205 64.537 62.300 0.054 0.000 1.036 86 V CB -0.743 31.106 31.823 0.044 0.000 0.654 86 V HN 0.451 nan 8.190 nan 0.000 0.451 87 R N 0.220 120.759 120.500 0.066 0.000 2.083 87 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 87 R C 2.238 178.600 176.300 0.104 0.000 1.137 87 R CA 1.937 58.085 56.100 0.079 0.000 0.951 87 R CB -0.257 30.072 30.300 0.048 0.000 0.851 87 R HN 0.558 nan 8.270 nan 0.000 0.434 88 N N -0.588 118.165 118.700 0.088 0.000 2.188 88 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 88 N C 1.649 177.239 175.510 0.133 0.000 1.018 88 N CA 1.427 54.531 53.050 0.090 0.000 0.858 88 N CB -0.603 37.927 38.487 0.072 0.000 0.989 88 N HN 0.352 nan 8.380 nan 0.000 0.426 89 G N 1.071 109.974 108.800 0.171 0.000 2.433 89 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 89 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 89 G C 1.705 176.751 174.900 0.243 0.000 1.186 89 G CA 0.863 46.128 45.100 0.275 0.000 0.779 89 G HN 0.177 nan 8.290 nan 0.000 0.543 90 V N 1.792 121.799 119.914 0.155 0.000 2.287 90 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 90 V C 3.356 179.501 176.094 0.084 0.000 1.053 90 V CA 2.187 64.563 62.300 0.126 0.000 1.027 90 V CB -1.036 30.870 31.823 0.137 0.000 0.646 90 V HN 0.493 nan 8.190 nan 0.000 0.447 91 A N -0.146 122.728 122.820 0.089 0.000 1.877 91 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 91 A C 2.340 179.899 177.584 -0.042 0.000 1.186 91 A CA 2.343 54.369 52.037 -0.019 0.000 0.620 91 A CB -0.528 18.517 19.000 0.074 0.000 0.822 91 A HN 0.546 nan 8.150 nan 0.000 0.443 92 K N -0.442 119.960 120.400 0.003 0.000 2.097 92 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 92 K C 1.828 178.438 176.600 0.016 0.000 1.049 92 K CA 1.098 57.323 56.287 -0.104 0.000 0.933 92 K CB -0.308 31.997 32.500 -0.326 0.000 0.717 92 K HN 0.455 nan 8.250 nan 0.000 0.442 93 L N 0.524 121.884 121.223 0.229 0.000 2.083 93 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 93 L C 2.126 179.049 176.870 0.088 0.000 1.083 93 L CA 0.545 55.540 54.840 0.257 0.000 0.752 93 L CB -0.272 41.907 42.059 0.200 0.000 0.899 93 L HN 0.240 nan 8.230 nan 0.000 0.433 94 L N -0.733 120.490 121.223 0.000 0.000 2.049 94 L HA -0.126 4.214 4.340 -0.000 0.000 0.203 94 L C 2.607 179.442 176.870 -0.058 0.000 1.074 94 L CA 1.532 56.338 54.840 -0.056 0.000 0.749 94 L CB -1.386 40.576 42.059 -0.161 0.000 0.907 94 L HN 0.254 nan 8.230 nan 0.000 0.439 95 E N -0.358 119.794 120.200 -0.080 0.000 2.130 95 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 95 E C 1.979 178.544 176.600 -0.059 0.000 0.998 95 E CA 1.716 58.071 56.400 -0.075 0.000 0.806 95 E CB 0.070 29.716 29.700 -0.091 0.000 0.738 95 E HN 0.334 nan 8.360 nan 0.000 0.459 96 T N -1.233 113.290 114.554 -0.052 0.000 2.904 96 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 96 T C 1.170 175.873 174.700 0.005 0.000 1.059 96 T CA 1.716 63.798 62.100 -0.030 0.000 1.137 96 T CB -0.243 68.617 68.868 -0.014 0.000 0.879 96 T HN 0.489 nan 8.240 nan 0.000 0.467 97 G N 0.237 109.046 108.800 0.014 0.000 2.176 97 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 97 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 97 G C 0.904 175.826 174.900 0.037 0.000 0.986 97 G CA 0.336 45.446 45.100 0.018 0.000 0.643 97 G HN 0.502 nan 8.290 nan 0.000 0.522 98 L N 0.206 121.469 121.223 0.067 0.000 2.156 98 L HA 0.392 4.732 4.340 -0.000 0.000 0.208 98 L C 1.804 178.703 176.870 0.049 0.000 1.095 98 L CA 1.375 56.260 54.840 0.075 0.000 0.770 98 L CB -0.191 41.947 42.059 0.133 0.000 0.914 98 L HN 0.562 nan 8.230 nan 0.000 0.439 99 A N -0.498 122.349 122.820 0.045 0.000 2.350 99 A HA 0.759 5.079 4.320 -0.000 0.000 0.324 99 A C -0.336 177.257 177.584 0.016 0.000 1.118 99 A CA -0.370 51.683 52.037 0.028 0.000 0.783 99 A CB 1.060 20.077 19.000 0.029 0.000 1.236 99 A HN 0.097 nan 8.150 nan 0.000 0.457 100 A N 0.517 123.345 122.820 0.014 0.000 2.264 100 A HA 0.567 4.887 4.320 -0.000 0.000 0.304 100 A C 0.916 178.507 177.584 0.012 0.000 1.100 100 A CA -0.365 51.678 52.037 0.010 0.000 0.839 100 A CB 0.196 19.202 19.000 0.011 0.000 1.121 100 A HN 0.871 nan 8.150 nan 0.000 0.496 101 E N 0.035 120.241 120.200 0.010 0.000 2.147 101 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 101 E C 1.692 178.309 176.600 0.028 0.000 1.005 101 E CA 2.190 58.602 56.400 0.019 0.000 0.810 101 E CB -0.296 29.416 29.700 0.020 0.000 0.736 101 E HN 0.871 nan 8.360 nan 0.000 0.460 102 T N -1.224 113.345 114.554 0.024 0.000 3.107 102 T HA 0.048 4.398 4.350 -0.000 0.000 0.249 102 T C 0.509 175.224 174.700 0.025 0.000 1.096 102 T CA -0.319 61.797 62.100 0.027 0.000 1.012 102 T CB 0.224 69.104 68.868 0.021 0.000 0.977 102 T HN -0.172 nan 8.240 nan 0.000 0.527 103 D N 2.859 123.272 120.400 0.022 0.000 2.357 103 D HA 0.204 4.844 4.640 -0.000 0.000 0.242 103 D C -0.048 176.265 176.300 0.021 0.000 1.153 103 D CA -0.072 53.938 54.000 0.017 0.000 0.918 103 D CB 0.508 41.316 40.800 0.014 0.000 1.181 103 D HN 0.193 nan 8.370 nan 0.000 0.435 104 N N 1.167 119.873 118.700 0.010 0.000 2.499 104 N HA 0.214 4.954 4.740 -0.000 0.000 0.281 104 N C -0.340 175.167 175.510 -0.005 0.000 1.098 104 N CA -0.299 52.753 53.050 0.003 0.000 0.979 104 N CB 1.270 39.745 38.487 -0.020 0.000 1.121 104 N HN 0.248 nan 8.380 nan 0.000 0.466 105 I N 3.132 123.707 120.570 0.007 0.000 2.354 105 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 105 I C -0.308 175.791 176.117 -0.029 0.000 1.007 105 I CA -0.663 60.635 61.300 -0.005 0.000 1.167 105 I CB 0.808 38.832 38.000 0.040 0.000 1.320 105 I HN 0.190 nan 8.210 nan 0.000 0.458 106 L N 7.442 128.623 121.223 -0.070 0.000 2.270 106 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 106 L C 0.170 177.001 176.870 -0.064 0.000 1.059 106 L CA -0.244 54.552 54.840 -0.073 0.000 0.839 106 L CB 0.961 42.980 42.059 -0.067 0.000 1.221 106 L HN 0.235 nan 8.230 nan 0.000 0.431 107 V N 2.949 122.861 119.914 -0.004 0.000 2.405 107 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 107 V C -0.196 175.945 176.094 0.077 0.000 1.048 107 V CA -0.471 61.842 62.300 0.021 0.000 0.966 107 V CB 0.177 32.033 31.823 0.055 0.000 1.015 107 V HN 0.616 nan 8.190 nan 0.000 0.477 108 H N 2.872 121.900 119.070 -0.069 0.000 2.538 108 H HA 0.430 4.986 4.556 0.000 0.000 0.353 108 H C -0.454 174.869 175.328 -0.008 0.000 1.109 108 H CA -0.790 55.253 56.048 -0.008 0.000 1.192 108 H CB 1.377 31.167 29.762 0.048 0.000 1.555 108 H HN 0.622 nan 8.280 nan 0.000 0.518 109 D N 3.321 123.429 120.400 -0.487 0.000 2.425 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 109 D C 0.871 177.026 176.300 -0.242 0.000 1.147 109 D CA 0.578 54.389 54.000 -0.315 0.000 0.879 109 D CB 1.351 41.967 40.800 -0.307 0.000 1.179 109 D HN 0.758 nan 8.370 nan 0.000 0.456 110 A N 2.838 125.598 122.820 -0.101 0.000 2.076 110 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 110 A C 1.756 179.324 177.584 -0.026 0.000 1.160 110 A CA 1.808 53.824 52.037 -0.036 0.000 0.653 110 A CB -0.079 18.883 19.000 -0.064 0.000 0.801 110 A HN 0.566 nan 8.150 nan 0.000 0.455 111 A N -1.089 121.694 122.820 -0.062 0.000 2.345 111 A HA 0.266 4.586 4.320 -0.000 0.000 0.225 111 A C 1.053 178.620 177.584 -0.027 0.000 1.243 111 A CA -0.366 51.649 52.037 -0.037 0.000 0.875 111 A CB -0.015 18.957 19.000 -0.047 0.000 0.929 111 A HN 0.379 nan 8.150 nan 0.000 0.502 112 R N 0.542 121.012 120.500 -0.050 0.000 2.825 112 R HA 0.173 4.513 4.340 -0.000 0.000 0.261 112 R C 0.414 176.813 176.300 0.165 0.000 1.341 112 R CA -0.018 56.087 56.100 0.009 0.000 1.353 112 R CB -0.067 30.182 30.300 -0.085 0.000 1.191 112 R HN 0.611 nan 8.270 nan 0.000 0.590 113 C N -1.500 117.852 119.300 0.088 0.000 2.673 113 C HA 0.273 4.733 4.460 -0.000 0.000 0.274 113 C C 1.079 176.086 174.990 0.027 0.000 1.276 113 C CA -0.711 58.358 59.018 0.086 0.000 1.701 113 C CB -1.150 26.628 27.740 0.064 0.000 1.836 113 C HN 0.661 nan 8.230 nan 0.000 0.596 114 C N 0.874 120.185 119.300 0.020 0.000 2.976 114 C HA 0.388 4.848 4.460 -0.000 0.000 0.274 114 C C 0.414 175.398 174.990 -0.011 0.000 1.487 114 C CA -0.508 58.501 59.018 -0.015 0.000 1.789 114 C CB -1.657 26.064 27.740 -0.032 0.000 2.771 114 C HN 0.712 nan 8.230 nan 0.000 0.551 115 L N 4.667 125.889 121.223 -0.002 0.000 2.597 115 L HA 0.282 4.622 4.340 -0.000 0.000 0.271 115 L C -2.179 174.636 176.870 -0.092 0.000 1.157 115 L CA -0.760 54.056 54.840 -0.041 0.000 0.928 115 L CB -0.150 41.843 42.059 -0.111 0.000 1.216 115 L HN 0.055 nan 8.230 nan 0.000 0.481 116 P HA -0.001 nan 4.420 nan 0.000 0.264 116 P C 0.659 177.917 177.300 -0.070 0.000 1.193 116 P CA 0.120 63.188 63.100 -0.053 0.000 0.763 116 P CB 1.052 32.735 31.700 -0.029 0.000 0.810 117 S N 2.402 118.074 115.700 -0.046 0.000 2.392 117 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 117 S C 1.685 176.320 174.600 0.059 0.000 1.041 117 S CA 1.677 59.886 58.200 0.015 0.000 1.026 117 S CB -0.436 62.788 63.200 0.039 0.000 0.845 117 S HN 0.586 nan 8.310 nan 0.000 0.465 118 E N -0.118 120.095 120.200 0.021 0.000 2.153 118 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 118 E C 2.108 178.712 176.600 0.006 0.000 0.988 118 E CA 0.908 57.322 56.400 0.023 0.000 0.811 118 E CB -0.261 29.443 29.700 0.007 0.000 0.746 118 E HN 0.623 nan 8.360 nan 0.000 0.466 119 A N 0.614 123.422 122.820 -0.020 0.000 1.930 119 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 119 A C 2.042 179.585 177.584 -0.067 0.000 1.175 119 A CA 0.843 52.860 52.037 -0.032 0.000 0.627 119 A CB -0.423 18.558 19.000 -0.030 0.000 0.815 119 A HN 0.323 nan 8.150 nan 0.000 0.443 120 L N -0.165 120.981 121.223 -0.128 0.000 2.056 120 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 120 L C 2.668 179.428 176.870 -0.183 0.000 1.078 120 L CA 2.098 56.791 54.840 -0.245 0.000 0.749 120 L CB -0.892 40.860 42.059 -0.511 0.000 0.901 120 L HN 0.336 nan 8.230 nan 0.000 0.433 121 A N -0.457 122.338 122.820 -0.042 0.000 1.865 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 121 A C 2.490 180.082 177.584 0.013 0.000 1.191 121 A CA 1.910 53.990 52.037 0.071 0.000 0.623 121 A CB -0.647 18.437 19.000 0.139 0.000 0.826 121 A HN 0.467 nan 8.150 nan 0.000 0.444 122 R N -1.277 119.222 120.500 -0.003 0.000 2.091 122 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 122 R C 2.169 178.451 176.300 -0.029 0.000 1.136 122 R CA 1.659 57.752 56.100 -0.011 0.000 0.959 122 R CB -0.599 29.697 30.300 -0.007 0.000 0.856 122 R HN 0.524 nan 8.270 nan 0.000 0.437 123 L N 1.035 122.229 121.223 -0.048 0.000 2.017 123 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 123 L C 2.013 178.842 176.870 -0.067 0.000 1.073 123 L CA 1.655 56.456 54.840 -0.066 0.000 0.745 123 L CB -0.295 41.717 42.059 -0.079 0.000 0.894 123 L HN 0.122 nan 8.230 nan 0.000 0.432 124 I N -0.581 119.953 120.570 -0.060 0.000 2.226 124 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 124 I C 2.496 178.598 176.117 -0.026 0.000 1.100 124 I CA 1.378 62.652 61.300 -0.044 0.000 1.374 124 I CB -0.243 37.740 38.000 -0.028 0.000 1.057 124 I HN 0.338 nan 8.210 nan 0.000 0.413 125 E N 0.807 120.998 120.200 -0.014 0.000 2.077 125 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 125 E C 2.128 178.717 176.600 -0.017 0.000 0.989 125 E CA 1.692 58.087 56.400 -0.008 0.000 0.800 125 E CB 0.006 29.706 29.700 0.000 0.000 0.746 125 E HN 0.480 nan 8.360 nan 0.000 0.452 126 Q N -0.992 118.791 119.800 -0.028 0.000 2.134 126 Q HA 0.190 4.530 4.340 -0.000 0.000 0.195 126 Q C 2.042 178.015 176.000 -0.044 0.000 0.958 126 Q CA 1.067 56.850 55.803 -0.033 0.000 0.840 126 Q CB 0.023 28.739 28.738 -0.037 0.000 0.918 126 Q HN 0.317 nan 8.270 nan 0.000 0.467 127 A N 0.633 123.414 122.820 -0.064 0.000 2.081 127 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 127 A C 2.119 179.662 177.584 -0.070 0.000 1.158 127 A CA 0.884 52.871 52.037 -0.082 0.000 0.724 127 A CB -0.565 18.352 19.000 -0.139 0.000 0.826 127 A HN 0.421 nan 8.150 nan 0.000 0.463 128 G N -0.044 108.722 108.800 -0.057 0.000 2.470 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 128 G C 0.905 175.792 174.900 -0.022 0.000 1.121 128 G CA 0.837 45.913 45.100 -0.041 0.000 0.766 128 G HN 0.520 nan 8.290 nan 0.000 0.553 129 N N 0.330 119.019 118.700 -0.018 0.000 2.282 129 N HA 0.354 5.094 4.740 -0.000 0.000 0.240 129 N C -0.225 175.282 175.510 -0.005 0.000 1.182 129 N CA 0.084 53.129 53.050 -0.008 0.000 0.874 129 N CB 1.394 39.878 38.487 -0.006 0.000 1.126 129 N HN 0.257 nan 8.380 nan 0.000 0.516 130 A N -0.114 122.702 122.820 -0.007 0.000 2.330 130 A HA 0.721 5.041 4.320 -0.000 0.000 0.313 130 A C 1.020 178.614 177.584 0.018 0.000 1.124 130 A CA -0.510 51.527 52.037 0.001 0.000 0.774 130 A CB 1.221 20.217 19.000 -0.006 0.000 1.198 130 A HN 0.119 nan 8.150 nan 0.000 0.465 131 A N 1.648 124.483 122.820 0.026 0.000 2.024 131 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 131 A C 1.650 179.278 177.584 0.073 0.000 1.164 131 A CA 1.767 53.830 52.037 0.042 0.000 0.643 131 A CB -0.278 18.742 19.000 0.032 0.000 0.806 131 A HN 0.887 nan 8.150 nan 0.000 0.451 132 E N 0.014 120.257 120.200 0.071 0.000 2.511 132 E HA 0.266 4.616 4.350 -0.000 0.000 0.196 132 E C 1.049 177.777 176.600 0.213 0.000 1.066 132 E CA 0.726 57.194 56.400 0.113 0.000 0.871 132 E CB -1.041 28.702 29.700 0.072 0.000 0.863 132 E HN 0.953 nan 8.360 nan 0.000 0.520 133 G N 0.010 108.889 108.800 0.131 0.000 2.698 133 G HA2 0.048 4.008 3.960 -0.000 0.000 0.233 133 G HA3 0.048 4.008 3.960 -0.000 0.000 0.233 133 G C 0.171 175.017 174.900 -0.091 0.000 1.352 133 G CA 0.059 45.154 45.100 -0.009 0.000 0.879 133 G HN 1.001 nan 8.290 nan 0.000 0.567 134 G N -1.709 106.872 108.800 -0.365 0.000 2.338 134 G HA2 0.748 4.708 3.960 -0.000 0.000 0.295 134 G HA3 0.748 4.708 3.960 -0.000 0.000 0.295 134 G C -0.730 174.001 174.900 -0.282 0.000 1.461 134 G CA 0.163 45.139 45.100 -0.206 0.000 0.817 134 G HN 2.222 nan 8.290 nan 0.000 0.556 135 I N -2.152 118.333 120.570 -0.142 0.000 3.074 135 I HA 0.767 4.937 4.170 -0.000 0.000 0.310 135 I C -0.863 175.221 176.117 -0.055 0.000 1.153 135 I CA -1.468 59.774 61.300 -0.096 0.000 0.993 135 I CB 2.123 40.114 38.000 -0.015 0.000 1.237 135 I HN 0.481 nan 8.210 nan 0.000 0.443 136 L N 3.248 124.463 121.223 -0.013 0.000 2.395 136 L HA 0.811 5.151 4.340 -0.000 0.000 0.269 136 L C 0.218 177.127 176.870 0.065 0.000 1.133 136 L CA -0.211 54.642 54.840 0.023 0.000 0.812 136 L CB 1.316 43.398 42.059 0.039 0.000 1.125 136 L HN 0.939 nan 8.230 nan 0.000 0.452 137 A N 2.106 125.000 122.820 0.122 0.000 2.586 137 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 137 A C -1.282 176.527 177.584 0.374 0.000 1.062 137 A CA -0.506 51.666 52.037 0.225 0.000 0.666 137 A CB 1.663 20.798 19.000 0.225 0.000 1.281 137 A HN 0.520 nan 8.150 nan 0.000 0.421 138 V N -1.782 118.328 119.914 0.327 0.000 2.735 138 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 138 V C -3.133 172.889 176.094 -0.120 0.000 1.061 138 V CA -2.665 59.726 62.300 0.152 0.000 0.913 138 V CB 1.629 33.472 31.823 0.034 0.000 1.005 138 V HN 0.631 nan 8.190 nan 0.000 0.428 139 P HA 0.190 nan 4.420 nan 0.000 0.268 139 P C -0.248 176.791 177.300 -0.436 0.000 1.205 139 P CA -0.050 62.455 63.100 -0.992 0.000 0.771 139 P CB 0.679 31.713 31.700 -1.111 0.000 0.858 140 V N 3.136 122.849 119.914 -0.336 0.000 2.403 140 V HA 0.103 4.223 4.120 -0.000 0.000 0.265 140 V C 1.499 177.496 176.094 -0.162 0.000 1.034 140 V CA 0.870 63.068 62.300 -0.171 0.000 1.036 140 V CB -0.264 31.496 31.823 -0.105 0.000 1.032 140 V HN 0.711 nan 8.190 nan 0.000 0.478 141 A N 3.896 126.639 122.820 -0.129 0.000 2.030 141 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 141 A C 0.844 178.385 177.584 -0.072 0.000 1.164 141 A CA 0.342 52.315 52.037 -0.107 0.000 0.697 141 A CB -0.002 18.940 19.000 -0.096 0.000 0.827 141 A HN 0.692 nan 8.150 nan 0.000 0.457 142 D N 0.198 120.564 120.400 -0.057 0.000 2.294 142 D HA 0.351 4.991 4.640 -0.000 0.000 0.250 142 D C -0.220 176.059 176.300 -0.035 0.000 1.058 142 D CA 0.104 54.080 54.000 -0.040 0.000 0.950 142 D CB 0.898 41.679 40.800 -0.031 0.000 1.158 142 D HN 0.005 nan 8.370 nan 0.000 0.453 143 T N 1.293 115.831 114.554 -0.027 0.000 2.908 143 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 143 T C 0.497 175.187 174.700 -0.017 0.000 1.019 143 T CA 0.031 62.118 62.100 -0.021 0.000 1.152 143 T CB 0.087 68.945 68.868 -0.016 0.000 0.966 143 T HN 0.060 nan 8.240 nan 0.000 0.540 144 L N 4.120 125.334 121.223 -0.014 0.000 2.325 144 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 144 L C 0.421 177.288 176.870 -0.006 0.000 1.054 144 L CA -0.856 53.979 54.840 -0.009 0.000 0.804 144 L CB 0.813 42.868 42.059 -0.007 0.000 1.200 144 L HN 0.388 nan 8.230 nan 0.000 0.436 145 K N 3.022 123.420 120.400 -0.004 0.000 2.375 145 K HA 0.515 4.835 4.320 -0.000 0.000 0.249 145 K C -0.983 175.617 176.600 -0.000 0.000 0.942 145 K CA -0.820 55.466 56.287 -0.002 0.000 0.806 145 K CB 2.678 35.176 32.500 -0.003 0.000 1.227 145 K HN 0.463 nan 8.250 nan 0.000 0.430 146 R N 0.560 121.060 120.500 0.000 0.000 2.407 146 R HA 0.591 4.931 4.340 -0.000 0.000 0.303 146 R C -0.891 175.410 176.300 0.001 0.000 0.981 146 R CA -0.386 55.715 56.100 0.001 0.000 0.905 146 R CB 1.340 31.642 30.300 0.002 0.000 1.099 146 R HN 0.778 nan 8.270 nan 0.000 0.459 147 A N 2.884 125.705 122.820 0.001 0.000 2.324 147 A HA 0.286 4.606 4.320 -0.000 0.000 0.330 147 A C -0.037 177.547 177.584 0.001 0.000 1.165 147 A CA -0.571 51.466 52.037 0.001 0.000 0.813 147 A CB 1.509 20.510 19.000 0.001 0.000 1.197 147 A HN 0.994 nan 8.150 nan 0.000 0.484 148 E N 0.754 120.955 120.200 0.001 0.000 2.121 148 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 148 E C -0.111 176.489 176.600 0.001 0.000 0.940 148 E CA 0.517 56.917 56.400 0.001 0.000 0.884 148 E CB 0.535 30.236 29.700 0.001 0.000 0.874 148 E HN 0.526 nan 8.360 nan 0.000 0.471 149 S N -0.886 114.815 115.700 0.000 0.000 2.472 149 S HA 0.373 4.843 4.470 -0.000 0.000 0.191 149 S C -0.116 174.484 174.600 0.000 0.000 1.244 149 S CA 0.305 58.505 58.200 0.000 0.000 1.227 149 S CB 1.128 64.328 63.200 0.000 0.000 1.381 149 S HN 0.515 nan 8.310 nan 0.000 0.394 150 G N 1.704 110.504 108.800 0.000 0.000 2.157 150 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 150 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 150 G C -0.230 174.670 174.900 -0.000 0.000 0.982 150 G CA -0.089 45.011 45.100 -0.000 0.000 0.650 150 G HN 0.543 nan 8.290 nan 0.000 0.527 151 Q N -0.771 119.029 119.800 -0.000 0.000 2.433 151 Q HA 0.684 5.024 4.340 -0.000 0.000 0.279 151 Q C 0.027 176.027 176.000 -0.000 0.000 1.105 151 Q CA -1.131 54.672 55.803 -0.000 0.000 0.815 151 Q CB 2.072 30.810 28.738 -0.000 0.000 1.403 151 Q HN 0.311 nan 8.270 nan 0.000 0.435 152 I N 1.687 122.257 120.570 -0.001 0.000 2.533 152 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 152 I C 0.939 177.055 176.117 -0.000 0.000 1.109 152 I CA 0.453 61.753 61.300 -0.001 0.000 1.412 152 I CB 0.674 38.673 38.000 -0.001 0.000 1.396 152 I HN 0.764 nan 8.210 nan 0.000 0.543 153 S N 4.229 119.929 115.700 -0.000 0.000 2.540 153 S HA 0.620 5.090 4.470 -0.000 0.000 0.222 153 S C 0.296 174.896 174.600 0.000 0.000 1.008 153 S CA 0.039 58.239 58.200 0.000 0.000 0.939 153 S CB 0.649 63.849 63.200 0.001 0.000 0.865 153 S HN 0.791 nan 8.310 nan 0.000 0.499 154 A N 0.237 123.057 122.820 0.000 0.000 2.581 154 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 154 A C -0.820 176.763 177.584 -0.000 0.000 1.035 154 A CA -0.615 51.422 52.037 0.000 0.000 0.684 154 A CB 0.422 19.423 19.000 0.001 0.000 1.282 154 A HN 0.061 nan 8.150 nan 0.000 0.417 155 T N 1.383 115.936 114.554 -0.001 0.000 2.744 155 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 155 T C -0.256 174.443 174.700 -0.001 0.000 0.957 155 T CA -0.016 62.083 62.100 -0.002 0.000 1.002 155 T CB 0.955 69.821 68.868 -0.003 0.000 0.919 155 T HN 1.667 nan 8.240 nan 0.000 0.468 156 V N 3.929 123.842 119.914 -0.001 0.000 2.427 156 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 156 V C -0.079 176.016 176.094 0.000 0.000 1.034 156 V CA -0.940 61.361 62.300 0.002 0.000 0.893 156 V CB 1.501 33.326 31.823 0.004 0.000 0.982 156 V HN 0.819 nan 8.190 nan 0.000 0.452 157 D N 5.411 125.813 120.400 0.003 0.000 2.487 157 D HA 0.050 4.690 4.640 -0.000 0.000 0.243 157 D C 1.208 177.509 176.300 0.002 0.000 1.154 157 D CA 0.198 54.199 54.000 0.002 0.000 0.876 157 D CB 0.836 41.640 40.800 0.006 0.000 1.161 157 D HN 0.754 nan 8.370 nan 0.000 0.478 158 R N 2.507 123.002 120.500 -0.007 0.000 2.312 158 R HA 0.036 4.376 4.340 -0.000 0.000 0.205 158 R C 0.314 176.603 176.300 -0.017 0.000 0.904 158 R CA -0.328 55.762 56.100 -0.016 0.000 1.052 158 R CB -0.546 29.734 30.300 -0.034 0.000 1.014 158 R HN 0.297 nan 8.270 nan 0.000 0.503 159 S N 0.875 116.571 115.700 -0.005 0.000 2.673 159 S HA 0.197 4.667 4.470 -0.000 0.000 0.308 159 S C 1.056 175.676 174.600 0.034 0.000 1.246 159 S CA 1.241 59.444 58.200 0.005 0.000 1.077 159 S CB -0.287 62.920 63.200 0.012 0.000 0.814 159 S HN 0.725 nan 8.310 nan 0.000 0.503 160 G N 3.710 112.539 108.800 0.049 0.000 2.166 160 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 160 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 160 G C 0.035 175.065 174.900 0.216 0.000 0.986 160 G CA 0.532 45.721 45.100 0.148 0.000 0.683 160 G HN 0.720 nan 8.290 nan 0.000 0.527 161 L N -1.295 119.976 121.223 0.080 0.000 2.343 161 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 161 L C 0.142 176.995 176.870 -0.029 0.000 1.056 161 L CA -0.913 53.999 54.840 0.120 0.000 0.804 161 L CB 0.922 43.011 42.059 0.051 0.000 1.203 161 L HN 0.142 nan 8.230 nan 0.000 0.440 162 W N 0.508 121.813 121.300 0.008 0.000 2.950 162 W HA 0.489 5.149 4.660 -0.000 0.000 0.340 162 W C -0.763 175.762 176.519 0.009 0.000 1.139 162 W CA -0.443 56.907 57.345 0.009 0.000 1.188 162 W CB 1.507 30.974 29.460 0.011 0.000 1.426 162 W HN 0.318 nan 8.180 nan 0.000 0.531 163 Q N 1.822 121.744 119.800 0.203 0.000 2.290 163 Q HA 0.683 5.023 4.340 -0.000 0.000 0.259 163 Q C -0.073 176.018 176.000 0.152 0.000 0.941 163 Q CA -0.766 55.116 55.803 0.132 0.000 0.912 163 Q CB 1.796 30.573 28.738 0.065 0.000 1.244 163 Q HN 0.478 nan 8.270 nan 0.000 0.441 164 A N 3.084 125.976 122.820 0.119 0.000 2.425 164 A HA 0.284 4.604 4.320 -0.000 0.000 0.249 164 A C -0.215 177.415 177.584 0.076 0.000 1.084 164 A CA -0.035 52.063 52.037 0.101 0.000 0.781 164 A CB 0.503 19.552 19.000 0.081 0.000 1.019 164 A HN 0.785 nan 8.150 nan 0.000 0.490 165 Q N -0.584 119.260 119.800 0.074 0.000 3.226 165 Q HA 0.701 5.041 4.340 -0.000 0.000 0.276 165 Q C -0.301 175.735 176.000 0.060 0.000 1.029 165 Q CA -0.593 55.246 55.803 0.059 0.000 0.854 165 Q CB 1.658 30.438 28.738 0.070 0.000 1.567 165 Q HN 0.877 nan 8.270 nan 0.000 0.481 166 T N -2.023 112.578 114.554 0.078 0.000 2.901 166 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 166 T C -2.816 172.052 174.700 0.281 0.000 1.084 166 T CA -2.192 59.987 62.100 0.131 0.000 1.008 166 T CB 1.743 70.641 68.868 0.050 0.000 1.170 166 T HN 0.147 nan 8.240 nan 0.000 0.509 167 P HA 0.323 nan 4.420 nan 0.000 0.274 167 P C -0.951 176.381 177.300 0.053 0.000 1.237 167 P CA -0.554 62.680 63.100 0.223 0.000 0.793 167 P CB 0.353 32.151 31.700 0.163 0.000 0.977 168 Q N 1.129 120.935 119.800 0.010 0.000 2.348 168 Q HA 0.433 4.773 4.340 -0.000 0.000 0.265 168 Q C -1.041 174.789 176.000 -0.282 0.000 0.998 168 Q CA -0.944 54.799 55.803 -0.100 0.000 0.831 168 Q CB 1.618 30.411 28.738 0.092 0.000 1.251 168 Q HN 0.296 nan 8.270 nan 0.000 0.456 169 L N 3.965 124.844 121.223 -0.575 0.000 2.265 169 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 169 L C -1.806 174.512 176.870 -0.920 0.000 1.033 169 L CA -0.209 54.310 54.840 -0.535 0.000 0.814 169 L CB -0.177 41.696 42.059 -0.310 0.000 1.203 169 L HN 0.465 nan 8.230 nan 0.000 0.423 170 F N 1.743 121.694 119.950 0.001 0.000 2.599 170 F HA 0.489 5.016 4.527 0.000 0.000 0.311 170 F C 0.395 176.199 175.800 0.007 0.000 1.076 170 F CA -0.810 57.192 58.000 0.003 0.000 0.937 170 F CB 1.595 40.599 39.000 0.007 0.000 1.282 170 F HN 0.403 nan 8.300 nan 0.000 0.460 171 Q N 0.883 120.809 119.800 0.211 0.000 2.349 171 Q HA 0.185 4.525 4.340 -0.000 0.000 0.287 171 Q C 0.949 177.024 176.000 0.124 0.000 1.044 171 Q CA 0.311 56.187 55.803 0.122 0.000 0.918 171 Q CB 1.203 30.000 28.738 0.099 0.000 1.242 171 Q HN 0.887 nan 8.270 nan 0.000 0.405 172 A N 3.183 126.055 122.820 0.086 0.000 1.883 172 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 172 A C 1.903 179.544 177.584 0.095 0.000 1.186 172 A CA 1.993 54.078 52.037 0.081 0.000 0.624 172 A CB -1.029 17.998 19.000 0.045 0.000 0.822 172 A HN 0.956 nan 8.150 nan 0.000 0.444 173 G N -0.535 108.313 108.800 0.078 0.000 2.402 173 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 173 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 173 G C 1.476 176.434 174.900 0.096 0.000 1.162 173 G CA 1.086 46.242 45.100 0.093 0.000 0.777 173 G HN 0.496 nan 8.290 nan 0.000 0.539 174 L N 0.052 121.318 121.223 0.072 0.000 2.046 174 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 174 L C 2.484 179.358 176.870 0.006 0.000 1.077 174 L CA 1.432 56.293 54.840 0.035 0.000 0.747 174 L CB -0.513 41.573 42.059 0.045 0.000 0.896 174 L HN 0.176 nan 8.230 nan 0.000 0.432 175 L N -0.892 120.364 121.223 0.054 0.000 2.027 175 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 175 L C 2.587 179.494 176.870 0.062 0.000 1.074 175 L CA 2.115 56.976 54.840 0.034 0.000 0.745 175 L CB -1.011 41.124 42.059 0.126 0.000 0.898 175 L HN 0.519 nan 8.230 nan 0.000 0.433 176 H N -0.587 118.488 119.070 0.008 0.000 2.353 176 H HA -0.209 4.347 4.556 0.000 0.000 0.298 176 H C 2.434 177.755 175.328 -0.011 0.000 1.103 176 H CA 2.259 58.310 56.048 0.005 0.000 1.293 176 H CB 0.057 29.827 29.762 0.014 0.000 1.372 176 H HN 0.189 nan 8.280 nan 0.000 0.501 177 R N -0.137 120.342 120.500 -0.036 0.000 2.070 177 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 177 R C 2.546 178.773 176.300 -0.122 0.000 1.137 177 R CA 1.534 57.572 56.100 -0.104 0.000 0.945 177 R CB -0.683 29.597 30.300 -0.033 0.000 0.845 177 R HN 0.424 nan 8.270 nan 0.000 0.430 178 A N 0.103 122.860 122.820 -0.104 0.000 1.972 178 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 178 A C 1.936 179.454 177.584 -0.109 0.000 1.169 178 A CA 1.239 53.206 52.037 -0.118 0.000 0.635 178 A CB -0.442 18.460 19.000 -0.164 0.000 0.810 178 A HN 0.325 nan 8.150 nan 0.000 0.446 179 L N -1.133 120.029 121.223 -0.103 0.000 2.591 179 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 179 L C 2.488 179.298 176.870 -0.100 0.000 1.133 179 L CA 0.417 55.208 54.840 -0.081 0.000 0.880 179 L CB -0.178 41.855 42.059 -0.045 0.000 1.033 179 L HN 0.390 nan 8.230 nan 0.000 0.450 180 A N 0.143 122.872 122.820 -0.151 0.000 2.072 180 A HA 0.521 4.841 4.320 -0.000 0.000 0.216 180 A C 1.060 178.583 177.584 -0.102 0.000 1.156 180 A CA 0.987 52.927 52.037 -0.162 0.000 0.701 180 A CB 0.030 18.872 19.000 -0.263 0.000 0.816 180 A HN 0.390 nan 8.150 nan 0.000 0.458 185 G N -0.952 107.833 108.800 -0.024 0.000 3.942 185 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 185 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 185 G C 0.760 175.649 174.900 -0.018 0.000 0.869 185 G CA 0.056 45.143 45.100 -0.022 0.000 0.851 185 G HN 0.838 nan 8.290 nan 0.000 0.560 186 G N 1.669 110.460 108.800 -0.015 0.000 3.197 186 G HA2 0.496 4.456 3.960 -0.000 0.000 0.257 186 G HA3 0.496 4.456 3.960 -0.000 0.000 0.257 186 G C 0.391 175.284 174.900 -0.012 0.000 0.835 186 G CA 0.581 45.674 45.100 -0.012 0.000 2.001 186 G HN 1.079 nan 8.290 nan 0.000 0.625 187 I N -2.164 118.398 120.570 -0.014 0.000 3.023 187 I HA 0.830 5.000 4.170 -0.000 0.000 0.312 187 I C 0.831 176.944 176.117 -0.007 0.000 1.056 187 I CA -0.836 60.456 61.300 -0.014 0.000 1.033 187 I CB 2.116 40.101 38.000 -0.024 0.000 1.233 187 I HN 0.069 nan 8.210 nan 0.000 0.462 188 T N -1.320 113.233 114.554 -0.003 0.000 3.409 188 T HA 0.255 4.605 4.350 -0.000 0.000 0.188 188 T C 0.312 175.018 174.700 0.009 0.000 0.929 188 T CA 0.374 62.477 62.100 0.004 0.000 1.184 188 T CB -0.806 68.068 68.868 0.010 0.000 1.570 188 T HN 0.804 nan 8.240 nan 0.000 0.367 189 D N 1.331 121.742 120.400 0.019 0.000 2.433 189 D HA 0.278 4.918 4.640 -0.000 0.000 0.255 189 D C 0.877 177.198 176.300 0.034 0.000 1.226 189 D CA -0.501 53.520 54.000 0.034 0.000 1.015 189 D CB 0.596 41.428 40.800 0.053 0.000 1.091 189 D HN 0.223 nan 8.370 nan 0.000 0.527 190 E N -0.150 120.094 120.200 0.074 0.000 2.077 190 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 190 E C 2.002 178.587 176.600 -0.026 0.000 0.989 190 E CA 1.925 58.361 56.400 0.060 0.000 0.800 190 E CB -0.712 29.095 29.700 0.177 0.000 0.746 190 E HN 0.561 nan 8.360 nan 0.000 0.452 191 A N 0.943 123.831 122.820 0.113 0.000 1.917 191 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 191 A C 2.348 179.898 177.584 -0.056 0.000 1.182 191 A CA 2.493 54.569 52.037 0.065 0.000 0.633 191 A CB -1.075 18.051 19.000 0.211 0.000 0.819 191 A HN 0.370 nan 8.150 nan 0.000 0.448 192 S N -0.156 115.530 115.700 -0.023 0.000 2.419 192 S HA 0.091 4.561 4.470 -0.000 0.000 0.233 192 S C 1.963 176.521 174.600 -0.070 0.000 1.016 192 S CA 1.340 59.519 58.200 -0.034 0.000 0.974 192 S CB -0.504 62.690 63.200 -0.011 0.000 0.786 192 S HN 0.940 nan 8.310 nan 0.000 0.492 193 A N 1.021 123.782 122.820 -0.098 0.000 1.970 193 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 193 A C 2.335 179.816 177.584 -0.173 0.000 1.170 193 A CA 1.117 53.084 52.037 -0.116 0.000 0.645 193 A CB -0.797 18.136 19.000 -0.111 0.000 0.816 193 A HN 0.441 nan 8.150 nan 0.000 0.447 194 V N 0.289 120.036 119.914 -0.278 0.000 2.358 194 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 194 V C 2.334 178.319 176.094 -0.181 0.000 1.047 194 V CA 2.272 64.372 62.300 -0.333 0.000 1.035 194 V CB -0.811 30.599 31.823 -0.689 0.000 0.658 194 V HN 0.656 nan 8.190 nan 0.000 0.452 195 E N -0.045 120.078 120.200 -0.128 0.000 2.160 195 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 195 E C 2.090 178.656 176.600 -0.058 0.000 0.991 195 E CA 1.126 57.485 56.400 -0.069 0.000 0.810 195 E CB -0.190 29.485 29.700 -0.042 0.000 0.742 195 E HN 0.526 nan 8.360 nan 0.000 0.466 196 K N 0.041 120.402 120.400 -0.065 0.000 2.515 196 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 196 K C 0.959 177.528 176.600 -0.052 0.000 1.038 196 K CA 0.270 56.526 56.287 -0.052 0.000 0.967 196 K CB 0.216 32.685 32.500 -0.052 0.000 0.780 196 K HN 0.024 nan 8.250 nan 0.000 0.483 197 L N -0.643 120.542 121.223 -0.063 0.000 2.592 197 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 197 L C 1.128 177.974 176.870 -0.040 0.000 1.127 197 L CA 0.885 55.692 54.840 -0.054 0.000 0.884 197 L CB 0.071 42.088 42.059 -0.069 0.000 1.065 197 L HN 0.368 nan 8.230 nan 0.000 0.457 198 G N -0.884 107.894 108.800 -0.037 0.000 2.141 198 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 198 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 198 G C 0.141 175.027 174.900 -0.023 0.000 0.984 198 G CA 0.148 45.233 45.100 -0.025 0.000 0.660 198 G HN 0.104 nan 8.290 nan 0.000 0.525 199 V N 0.762 120.657 119.914 -0.032 0.000 2.472 199 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 199 V C 0.664 176.751 176.094 -0.013 0.000 1.037 199 V CA -0.742 61.546 62.300 -0.020 0.000 0.908 199 V CB 1.628 33.434 31.823 -0.029 0.000 0.985 199 V HN 0.311 nan 8.190 nan 0.000 0.454 200 R N 4.393 124.895 120.500 0.004 0.000 2.247 200 R HA 0.415 4.755 4.340 -0.000 0.000 0.329 200 R C -2.640 173.679 176.300 0.033 0.000 1.014 200 R CA -1.588 54.517 56.100 0.008 0.000 0.907 200 R CB 1.375 31.672 30.300 -0.004 0.000 1.146 200 R HN 0.491 nan 8.270 nan 0.000 0.499 201 P HA 0.077 nan 4.420 nan 0.000 0.274 201 P C -0.173 177.138 177.300 0.017 0.000 1.231 201 P CA -0.331 62.843 63.100 0.124 0.000 0.790 201 P CB 0.689 32.566 31.700 0.296 0.000 0.951 202 L N 1.400 122.612 121.223 -0.019 0.000 2.464 202 L HA 0.224 4.564 4.340 -0.000 0.000 0.264 202 L C 0.387 177.174 176.870 -0.138 0.000 1.199 202 L CA -0.288 54.501 54.840 -0.085 0.000 0.818 202 L CB -0.143 41.867 42.059 -0.081 0.000 1.102 202 L HN 0.184 nan 8.230 nan 0.000 0.473 203 L N 2.973 124.054 121.223 -0.236 0.000 2.298 203 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 203 L C -0.607 176.085 176.870 -0.297 0.000 1.013 203 L CA -0.171 54.459 54.840 -0.350 0.000 0.824 203 L CB 1.455 43.077 42.059 -0.728 0.000 1.221 203 L HN 0.401 nan 8.230 nan 0.000 0.418 204 I N 2.636 123.102 120.570 -0.172 0.000 2.441 204 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 204 I C 0.131 176.247 176.117 -0.001 0.000 0.994 204 I CA -0.642 60.607 61.300 -0.085 0.000 1.144 204 I CB 1.784 39.746 38.000 -0.064 0.000 1.314 204 I HN 0.485 nan 8.210 nan 0.000 0.445 205 Q N 3.942 123.781 119.800 0.066 0.000 2.247 205 Q HA 0.229 4.569 4.340 -0.000 0.000 0.288 205 Q C 0.377 176.436 176.000 0.098 0.000 1.079 205 Q CA 0.688 56.584 55.803 0.155 0.000 0.932 205 Q CB 0.852 29.678 28.738 0.147 0.000 1.133 205 Q HN 0.806 nan 8.270 nan 0.000 0.377 206 G N 3.005 111.875 108.800 0.118 0.000 3.372 206 G HA2 0.261 4.221 3.960 -0.000 0.000 0.178 206 G HA3 0.261 4.221 3.960 -0.000 0.000 0.178 206 G C -0.730 174.202 174.900 0.053 0.000 1.817 206 G CA 0.255 45.399 45.100 0.073 0.000 0.996 206 G HN 0.751 nan 8.290 nan 0.000 0.559 207 D N -2.762 117.664 120.400 0.043 0.000 2.722 207 D HA 0.321 4.960 4.640 -0.000 0.000 0.231 207 D C 0.834 177.143 176.300 0.015 0.000 1.218 207 D CA 0.052 54.065 54.000 0.023 0.000 0.753 207 D CB 1.564 42.371 40.800 0.012 0.000 1.471 207 D HN 0.391 nan 8.370 nan 0.000 0.455 208 A N 2.591 125.412 122.820 0.002 0.000 2.070 208 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 208 A C 1.768 179.345 177.584 -0.011 0.000 1.159 208 A CA 1.260 53.293 52.037 -0.006 0.000 0.656 208 A CB -0.129 18.861 19.000 -0.015 0.000 0.800 208 A HN 0.553 nan 8.150 nan 0.000 0.453 209 R N -0.498 119.995 120.500 -0.012 0.000 2.240 209 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 209 R C 0.999 177.294 176.300 -0.009 0.000 1.011 209 R CA 0.632 56.721 56.100 -0.019 0.000 1.007 209 R CB -0.273 30.012 30.300 -0.024 0.000 0.911 209 R HN 0.416 nan 8.270 nan 0.000 0.468 210 N N 1.543 120.247 118.700 0.007 0.000 2.683 210 N HA -0.011 4.729 4.740 -0.000 0.000 0.256 210 N C -0.728 174.796 175.510 0.024 0.000 1.270 210 N CA -0.134 52.932 53.050 0.027 0.000 0.954 210 N CB -0.152 38.362 38.487 0.044 0.000 1.289 210 N HN 0.041 nan 8.380 nan 0.000 0.508 211 L N -1.994 119.233 121.223 0.006 0.000 2.456 211 L HA 0.503 4.843 4.340 -0.000 0.000 0.257 211 L C 0.539 177.406 176.870 -0.005 0.000 1.162 211 L CA -0.415 54.425 54.840 -0.001 0.000 0.808 211 L CB 0.000 42.054 42.059 -0.009 0.000 1.136 211 L HN -0.088 nan 8.230 nan 0.000 0.466 212 K N 0.790 121.183 120.400 -0.012 0.000 2.123 212 K HA 0.482 4.802 4.320 -0.000 0.000 0.259 212 K C -1.093 175.498 176.600 -0.016 0.000 0.960 212 K CA -0.947 55.327 56.287 -0.022 0.000 0.872 212 K CB 1.298 33.780 32.500 -0.030 0.000 1.079 212 K HN 0.648 nan 8.250 nan 0.000 0.440 213 L N 5.055 126.268 121.223 -0.016 0.000 2.334 213 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 213 L C 0.433 177.297 176.870 -0.010 0.000 1.108 213 L CA 0.692 55.526 54.840 -0.009 0.000 0.875 213 L CB -0.097 41.959 42.059 -0.005 0.000 1.246 213 L HN 0.868 nan 8.230 nan 0.000 0.439 214 T N 0.566 115.116 114.554 -0.005 0.000 2.986 214 T HA 0.253 4.603 4.350 -0.000 0.000 0.264 214 T C 0.343 175.044 174.700 0.001 0.000 0.964 214 T CA 0.026 62.123 62.100 -0.005 0.000 0.895 214 T CB 0.222 69.085 68.868 -0.007 0.000 1.163 214 T HN 0.600 nan 8.240 nan 0.000 0.517 215 Q N -0.090 119.715 119.800 0.008 0.000 2.648 215 Q HA 0.465 4.805 4.340 -0.000 0.000 0.300 215 Q C -2.787 173.226 176.000 0.022 0.000 0.954 215 Q CA -1.959 53.852 55.803 0.013 0.000 0.757 215 Q CB 1.187 29.933 28.738 0.012 0.000 1.482 215 Q HN -0.180 nan 8.270 nan 0.000 0.437 216 P HA -0.151 nan 4.420 nan 0.000 0.217 216 P C 1.060 178.398 177.300 0.064 0.000 1.150 216 P CA 1.544 64.666 63.100 0.036 0.000 0.832 216 P CB 0.217 31.929 31.700 0.020 0.000 0.787 217 Q N -0.356 119.479 119.800 0.059 0.000 2.077 217 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 217 Q C 1.744 177.798 176.000 0.091 0.000 0.989 217 Q CA 1.591 57.446 55.803 0.087 0.000 0.853 217 Q CB -0.646 28.126 28.738 0.057 0.000 0.907 217 Q HN 0.344 nan 8.270 nan 0.000 0.418 218 D N 0.437 120.867 120.400 0.050 0.000 2.117 218 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 218 D C 1.814 178.132 176.300 0.029 0.000 0.987 218 D CA 1.366 55.382 54.000 0.026 0.000 0.829 218 D CB -0.289 40.519 40.800 0.012 0.000 0.961 218 D HN 0.280 nan 8.370 nan 0.000 0.460 219 A N 0.394 123.245 122.820 0.052 0.000 1.902 219 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 219 A C 2.189 179.832 177.584 0.099 0.000 1.181 219 A CA 1.345 53.417 52.037 0.058 0.000 0.623 219 A CB -1.180 17.856 19.000 0.061 0.000 0.818 219 A HN 0.418 nan 8.150 nan 0.000 0.443 220 Y N 0.396 120.692 120.300 -0.008 0.000 2.145 220 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 220 Y C 2.043 177.937 175.900 -0.010 0.000 1.145 220 Y CA 1.819 59.914 58.100 -0.007 0.000 1.148 220 Y CB -0.143 38.314 38.460 -0.005 0.000 0.981 220 Y HN 0.269 nan 8.280 nan 0.000 0.507 221 I N -0.782 119.688 120.570 -0.167 0.000 2.315 221 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 221 I C 2.145 178.163 176.117 -0.164 0.000 1.117 221 I CA 0.810 61.957 61.300 -0.254 0.000 1.404 221 I CB -0.439 37.479 38.000 -0.137 0.000 1.071 221 I HN 0.156 nan 8.210 nan 0.000 0.419 222 V N 1.342 121.202 119.914 -0.089 0.000 2.270 222 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 222 V C 2.696 178.737 176.094 -0.089 0.000 1.043 222 V CA 2.147 64.400 62.300 -0.078 0.000 1.014 222 V CB -0.722 31.070 31.823 -0.052 0.000 0.645 222 V HN 0.427 nan 8.190 nan 0.000 0.447 223 R N 1.122 121.589 120.500 -0.056 0.000 2.091 223 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 223 R C 1.993 178.262 176.300 -0.053 0.000 1.136 223 R CA 2.483 58.565 56.100 -0.030 0.000 0.959 223 R CB -1.166 29.159 30.300 0.042 0.000 0.856 223 R HN 0.372 nan 8.270 nan 0.000 0.437 224 L N 0.002 121.155 121.223 -0.115 0.000 2.093 224 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 224 L C 2.629 179.431 176.870 -0.114 0.000 1.085 224 L CA 2.121 56.872 54.840 -0.148 0.000 0.755 224 L CB -1.345 40.508 42.059 -0.344 0.000 0.904 224 L HN 0.399 nan 8.230 nan 0.000 0.435 225 L N -1.138 120.015 121.223 -0.116 0.000 2.217 225 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 225 L C 2.537 179.367 176.870 -0.067 0.000 1.107 225 L CA 0.668 55.456 54.840 -0.088 0.000 0.783 225 L CB -0.102 41.905 42.059 -0.086 0.000 0.919 225 L HN 0.488 nan 8.230 nan 0.000 0.442 226 L N -1.323 119.856 121.223 -0.073 0.000 2.270 226 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 226 L C 0.631 177.490 176.870 -0.019 0.000 1.104 226 L CA 0.181 54.985 54.840 -0.059 0.000 0.804 226 L CB -0.304 41.685 42.059 -0.117 0.000 0.937 226 L HN 0.211 nan 8.230 nan 0.000 0.450 227 D N 0.000 120.390 120.400 -0.017 0.000 6.856 227 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 227 D CA 0.000 54.001 54.000 0.001 0.000 0.868 227 D CB 0.000 40.804 40.800 0.007 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683