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 2gnl_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTIG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI KVADFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.593 176.600 -0.011 0.000 1.382 11 E CA 0.000 56.401 56.400 0.003 0.000 0.976 11 E CB 0.000 29.707 29.700 0.011 0.000 0.812 12 Q N 0.846 120.636 119.800 -0.017 0.000 2.482 12 Q HA 0.063 4.813 4.340 0.684 0.000 0.209 12 Q C 0.974 176.968 176.000 -0.010 0.000 0.961 12 Q CA 1.033 56.820 55.803 -0.027 0.000 0.945 12 Q CB 0.427 29.143 28.738 -0.036 0.000 1.012 12 Q HN 0.288 nan 8.270 nan 0.000 0.515 13 E N -1.192 119.008 120.200 0.000 0.000 2.364 13 E HA 0.085 4.846 4.350 0.684 0.000 0.196 13 E C 1.500 178.115 176.600 0.024 0.000 0.990 13 E CA 0.236 56.643 56.400 0.011 0.000 0.886 13 E CB 0.355 30.060 29.700 0.009 0.000 0.866 13 E HN 0.146 nan 8.360 nan 0.000 0.493 14 S N 1.163 116.876 115.700 0.021 0.000 2.348 14 S HA -0.113 4.768 4.470 0.684 0.000 0.221 14 S C 2.305 176.945 174.600 0.067 0.000 1.033 14 S CA 1.087 59.308 58.200 0.036 0.000 1.010 14 S CB -0.223 62.981 63.200 0.007 0.000 0.891 14 S HN 0.032 nan 8.310 nan 0.000 0.442 15 V N 2.034 121.965 119.914 0.028 0.000 2.250 15 V HA -0.300 4.230 4.120 0.684 0.000 0.250 15 V C 2.373 178.528 176.094 0.102 0.000 1.060 15 V CA 2.256 64.585 62.300 0.049 0.000 1.030 15 V CB -0.641 31.175 31.823 -0.012 0.000 0.643 15 V HN 0.422 nan 8.190 nan 0.000 0.445 16 K N -0.467 119.966 120.400 0.056 0.000 2.113 16 K HA -0.242 4.489 4.320 0.684 0.000 0.208 16 K C 2.280 178.916 176.600 0.059 0.000 1.047 16 K CA 1.949 58.264 56.287 0.046 0.000 0.928 16 K CB -0.157 32.357 32.500 0.022 0.000 0.716 16 K HN 0.555 nan 8.250 nan 0.000 0.446 17 E N -0.733 119.512 120.200 0.075 0.000 2.122 17 E HA -0.121 4.640 4.350 0.684 0.000 0.190 17 E C 1.812 178.460 176.600 0.079 0.000 0.977 17 E CA 0.488 56.926 56.400 0.064 0.000 0.820 17 E CB -0.074 29.662 29.700 0.060 0.000 0.770 17 E HN 0.321 nan 8.360 nan 0.000 0.462 18 F N 1.746 121.695 119.950 -0.002 0.000 2.046 18 F HA -0.199 4.735 4.527 0.678 0.000 0.297 18 F C 2.061 177.890 175.800 0.048 0.000 1.123 18 F CA 1.507 59.512 58.000 0.007 0.000 1.199 18 F CB -0.281 38.697 39.000 -0.036 0.000 0.972 18 F HN -0.049 nan 8.300 nan 0.000 0.474 19 L N 0.106 121.425 121.223 0.160 0.000 2.131 19 L HA -0.190 4.561 4.340 0.684 0.000 0.210 19 L C 2.754 179.595 176.870 -0.048 0.000 1.092 19 L CA 0.980 55.856 54.840 0.061 0.000 0.759 19 L CB -1.303 40.830 42.059 0.123 0.000 0.903 19 L HN 0.315 nan 8.230 nan 0.000 0.435 20 A N -0.185 122.617 122.820 -0.030 0.000 1.930 20 A HA -0.177 4.553 4.320 0.684 0.000 0.217 20 A C 2.551 180.103 177.584 -0.053 0.000 1.175 20 A CA 1.743 53.760 52.037 -0.033 0.000 0.627 20 A CB -0.311 18.682 19.000 -0.012 0.000 0.815 20 A HN 0.202 nan 8.150 nan 0.000 0.443 21 K N -0.850 119.492 120.400 -0.096 0.000 2.044 21 K HA 0.167 4.897 4.320 0.684 0.000 0.204 21 K C 2.455 178.990 176.600 -0.108 0.000 1.049 21 K CA 1.046 57.272 56.287 -0.102 0.000 0.945 21 K CB -0.882 31.536 32.500 -0.136 0.000 0.724 21 K HN 0.698 nan 8.250 nan 0.000 0.440 22 A N 0.776 123.478 122.820 -0.196 0.000 1.986 22 A HA -0.249 4.481 4.320 0.684 0.000 0.220 22 A C 2.146 179.742 177.584 0.021 0.000 1.171 22 A CA 2.333 54.320 52.037 -0.082 0.000 0.640 22 A CB -0.471 18.481 19.000 -0.080 0.000 0.811 22 A HN 0.472 nan 8.150 nan 0.000 0.451 23 K N -0.658 119.732 120.400 -0.017 0.000 2.076 23 K HA -0.057 4.674 4.320 0.684 0.000 0.204 23 K C 1.970 178.619 176.600 0.082 0.000 1.051 23 K CA 1.101 57.408 56.287 0.034 0.000 0.949 23 K CB -0.131 32.356 32.500 -0.021 0.000 0.726 23 K HN 0.573 nan 8.250 nan 0.000 0.443 24 E N 0.478 120.700 120.200 0.035 0.000 2.097 24 E HA -0.223 4.537 4.350 0.684 0.000 0.196 24 E C 1.361 177.990 176.600 0.049 0.000 1.000 24 E CA 1.672 58.091 56.400 0.032 0.000 0.804 24 E CB 0.097 29.803 29.700 0.010 0.000 0.740 24 E HN 0.342 nan 8.360 nan 0.000 0.454 25 D N -0.333 120.106 120.400 0.065 0.000 2.091 25 D HA -0.133 4.917 4.640 0.684 0.000 0.199 25 D C 1.720 178.088 176.300 0.113 0.000 0.980 25 D CA 0.682 54.729 54.000 0.078 0.000 0.831 25 D CB -0.390 40.462 40.800 0.087 0.000 0.987 25 D HN 0.153 nan 8.370 nan 0.000 0.460 26 F N 1.588 121.560 119.950 0.038 0.000 2.216 26 F HA -0.068 4.870 4.527 0.685 0.000 0.300 26 F C 2.046 177.902 175.800 0.092 0.000 1.085 26 F CA 0.890 58.926 58.000 0.059 0.000 1.326 26 F CB -0.179 38.820 39.000 -0.002 0.000 1.027 26 F HN -0.141 nan 8.300 nan 0.000 0.497 27 L N 0.060 121.268 121.223 -0.025 0.000 2.109 27 L HA -0.173 4.578 4.340 0.684 0.000 0.207 27 L C 2.461 179.306 176.870 -0.042 0.000 1.086 27 L CA 1.285 56.087 54.840 -0.063 0.000 0.760 27 L CB -0.603 41.488 42.059 0.053 0.000 0.910 27 L HN 0.070 nan 8.230 nan 0.000 0.437 28 K N 0.275 120.659 120.400 -0.028 0.000 2.032 28 K HA -0.201 4.529 4.320 0.684 0.000 0.209 28 K C 2.130 178.697 176.600 -0.054 0.000 1.048 28 K CA 1.493 57.767 56.287 -0.023 0.000 0.927 28 K CB -0.022 32.473 32.500 -0.009 0.000 0.712 28 K HN 0.220 nan 8.250 nan 0.000 0.441 29 K N -0.138 120.213 120.400 -0.082 0.000 2.155 29 K HA -0.133 4.597 4.320 0.684 0.000 0.203 29 K C 1.847 178.358 176.600 -0.148 0.000 1.052 29 K CA 0.892 57.118 56.287 -0.101 0.000 0.948 29 K CB -0.110 32.346 32.500 -0.073 0.000 0.728 29 K HN 0.364 nan 8.250 nan 0.000 0.448 30 W N 2.545 123.571 121.300 -0.456 0.000 2.335 30 W HA -0.219 4.849 4.660 0.681 0.000 0.311 30 W C 1.037 177.423 176.519 -0.223 0.000 1.213 30 W CA 1.523 58.594 57.345 -0.456 0.000 1.274 30 W CB 0.140 29.164 29.460 -0.726 0.000 1.148 30 W HN 0.044 nan 8.180 nan 0.000 0.498 31 E N -0.209 119.895 120.200 -0.160 0.000 2.371 31 E HA -0.115 4.645 4.350 0.684 0.000 0.194 31 E C -0.045 176.450 176.600 -0.175 0.000 1.012 31 E CA 0.706 56.995 56.400 -0.184 0.000 0.860 31 E CB -0.370 29.316 29.700 -0.023 0.000 0.811 31 E HN 0.200 nan 8.360 nan 0.000 0.502 32 N N 0.934 119.543 118.700 -0.152 0.000 2.750 32 N HA 0.168 5.319 4.740 0.684 0.000 0.253 32 N C -2.912 172.524 175.510 -0.123 0.000 1.408 32 N CA -1.521 51.457 53.050 -0.120 0.000 0.780 32 N CB 0.976 39.419 38.487 -0.073 0.000 1.191 32 N HN -0.226 nan 8.380 nan 0.000 0.511 33 P HA 0.223 nan 4.420 nan 0.000 0.275 33 P C -0.633 176.604 177.300 -0.106 0.000 1.228 33 P CA -0.416 62.594 63.100 -0.149 0.000 0.786 33 P CB 0.867 32.448 31.700 -0.199 0.000 0.927 34 A N 2.955 125.721 122.820 -0.090 0.000 2.498 34 A HA 0.242 4.973 4.320 0.684 0.000 0.239 34 A C -0.014 177.526 177.584 -0.074 0.000 1.068 34 A CA 0.415 52.414 52.037 -0.062 0.000 0.766 34 A CB -0.205 18.766 19.000 -0.049 0.000 1.003 34 A HN 0.567 nan 8.150 nan 0.000 0.497 35 Q N 0.944 120.728 119.800 -0.027 0.000 2.313 35 Q HA 0.198 4.948 4.340 0.684 0.000 0.260 35 Q C -0.951 175.088 176.000 0.065 0.000 0.972 35 Q CA -0.591 55.206 55.803 -0.010 0.000 0.886 35 Q CB 1.526 30.255 28.738 -0.014 0.000 1.373 35 Q HN 0.995 nan 8.270 nan 0.000 0.416 36 N N 1.048 119.828 118.700 0.134 0.000 2.714 36 N HA -0.164 4.987 4.740 0.684 0.000 0.253 36 N C -0.007 175.599 175.510 0.159 0.000 1.024 36 N CA 1.435 54.601 53.050 0.192 0.000 0.726 36 N CB -0.804 37.774 38.487 0.152 0.000 0.908 36 N HN 0.716 nan 8.380 nan 0.000 0.542 37 T N -2.878 111.801 114.554 0.207 0.000 3.163 37 T HA 0.690 5.451 4.350 0.684 0.000 0.252 37 T C 0.642 175.472 174.700 0.217 0.000 1.056 37 T CA 0.436 62.662 62.100 0.210 0.000 0.947 37 T CB 0.410 69.420 68.868 0.236 0.000 1.016 37 T HN 0.619 nan 8.240 nan 0.000 0.554 38 A N 0.240 123.131 122.820 0.118 0.000 2.594 38 A HA 0.715 5.446 4.320 0.684 0.000 0.307 38 A C -1.645 175.531 177.584 -0.680 0.000 1.203 38 A CA -0.888 51.012 52.037 -0.229 0.000 0.644 38 A CB 0.967 19.810 19.000 -0.262 0.000 1.349 38 A HN 0.455 nan 8.150 nan 0.000 0.510 39 H N -0.289 118.131 119.070 -1.083 0.000 3.046 39 H HA 0.377 5.343 4.556 0.684 0.000 0.363 39 H C 0.195 175.022 175.328 -0.835 0.000 1.203 39 H CA -0.237 55.130 56.048 -1.135 0.000 1.169 39 H CB 1.763 31.242 29.762 -0.472 0.000 1.851 39 H HN 0.605 nan 8.280 nan 0.000 0.546 40 L N 1.899 122.689 121.223 -0.722 0.000 1.997 40 L HA -0.264 4.487 4.340 0.684 0.000 0.216 40 L C 1.557 178.519 176.870 0.154 0.000 1.074 40 L CA 2.770 57.532 54.840 -0.129 0.000 0.763 40 L CB -0.306 41.608 42.059 -0.241 0.000 0.890 40 L HN 0.734 nan 8.230 nan 0.000 0.434 41 D N -1.502 119.048 120.400 0.250 0.000 2.378 41 D HA -0.194 4.857 4.640 0.684 0.000 0.227 41 D C 1.547 177.853 176.300 0.011 0.000 1.012 41 D CA 0.535 54.612 54.000 0.129 0.000 0.905 41 D CB -0.309 40.549 40.800 0.097 0.000 0.895 41 D HN 0.507 nan 8.370 nan 0.000 0.532 42 Q N -0.696 119.069 119.800 -0.057 0.000 2.415 42 Q HA 0.162 4.912 4.340 0.684 0.000 0.206 42 Q C -0.565 175.177 176.000 -0.430 0.000 0.946 42 Q CA 0.218 55.845 55.803 -0.294 0.000 0.951 42 Q CB 0.001 28.450 28.738 -0.482 0.000 1.026 42 Q HN 0.319 nan 8.270 nan 0.000 0.510 43 F N 0.163 120.129 119.950 0.027 0.000 2.565 43 F HA 0.290 5.228 4.527 0.684 0.000 0.313 43 F C -0.041 175.783 175.800 0.040 0.000 1.091 43 F CA -1.232 56.807 58.000 0.065 0.000 0.915 43 F CB 1.802 40.849 39.000 0.078 0.000 1.208 43 F HN -0.173 nan 8.300 nan 0.000 0.453 44 E N 3.037 123.374 120.200 0.229 0.000 2.200 44 E HA 0.322 5.083 4.350 0.684 0.000 0.283 44 E C -0.710 175.980 176.600 0.149 0.000 1.015 44 E CA -0.675 55.808 56.400 0.138 0.000 0.819 44 E CB 0.773 30.523 29.700 0.084 0.000 1.081 44 E HN 0.540 nan 8.360 nan 0.000 0.397 45 R N 5.031 125.599 120.500 0.113 0.000 2.202 45 R HA 0.280 5.031 4.340 0.684 0.000 0.334 45 R C 0.560 176.902 176.300 0.069 0.000 1.036 45 R CA -0.059 56.094 56.100 0.088 0.000 0.878 45 R CB 0.783 31.128 30.300 0.076 0.000 1.067 45 R HN 0.667 nan 8.270 nan 0.000 0.457 46 I N 1.354 121.961 120.570 0.061 0.000 3.136 46 I HA 0.080 4.661 4.170 0.684 0.000 0.262 46 I C 0.377 176.519 176.117 0.041 0.000 1.132 46 I CA 0.416 61.746 61.300 0.051 0.000 1.450 46 I CB 0.400 38.432 38.000 0.053 0.000 1.315 46 I HN 0.371 nan 8.210 nan 0.000 0.460 47 K N 0.480 120.899 120.400 0.031 0.000 2.575 47 K HA 0.238 4.969 4.320 0.684 0.000 0.255 47 K C -1.087 175.535 176.600 0.036 0.000 0.953 47 K CA -0.384 55.930 56.287 0.044 0.000 0.840 47 K CB 1.699 34.229 32.500 0.049 0.000 1.303 47 K HN -0.166 nan 8.250 nan 0.000 0.438 48 T N 5.054 119.643 114.554 0.059 0.000 2.817 48 T HA 0.145 4.906 4.350 0.684 0.000 0.295 48 T C 1.236 175.989 174.700 0.089 0.000 0.958 48 T CA -0.008 62.110 62.100 0.030 0.000 1.157 48 T CB -0.100 68.789 68.868 0.035 0.000 0.898 48 T HN 0.568 nan 8.240 nan 0.000 0.536 49 I N 0.520 121.071 120.570 -0.033 0.000 4.139 49 I HA 0.564 5.144 4.170 0.684 0.000 0.335 49 I C 0.905 176.978 176.117 -0.073 0.000 1.327 49 I CA -0.504 60.779 61.300 -0.028 0.000 1.112 49 I CB 0.408 38.239 38.000 -0.282 0.000 1.058 49 I HN 0.629 nan 8.210 nan 0.000 0.396 50 G N 1.033 109.613 108.800 -0.367 0.000 2.547 50 G HA2 0.550 4.920 3.960 0.684 0.000 0.291 50 G HA3 0.550 4.920 3.960 0.684 0.000 0.291 50 G C -1.218 173.327 174.900 -0.592 0.000 1.471 50 G CA -0.198 44.597 45.100 -0.509 0.000 0.798 50 G HN 0.110 nan 8.290 nan 0.000 0.504 51 T N -1.663 112.612 114.554 -0.465 0.000 2.916 51 T HA 0.833 5.594 4.350 0.684 0.000 0.298 51 T C 0.202 174.837 174.700 -0.108 0.000 1.031 51 T CA -0.096 61.844 62.100 -0.267 0.000 0.993 51 T CB 2.033 70.756 68.868 -0.242 0.000 1.045 51 T HN 1.526 nan 8.240 nan 0.000 0.454 52 G N 0.209 108.977 108.800 -0.054 0.000 3.042 52 G HA2 0.537 4.907 3.960 0.684 0.000 0.278 52 G HA3 0.537 4.907 3.960 0.684 0.000 0.278 52 G C 0.925 175.785 174.900 -0.066 0.000 1.371 52 G CA -0.290 44.804 45.100 -0.010 0.000 1.009 52 G HN 0.927 nan 8.290 nan 0.000 0.523 53 S N -1.003 114.594 115.700 -0.172 0.000 2.419 53 S HA -0.109 4.772 4.470 0.684 0.000 0.235 53 S C 1.716 176.006 174.600 -0.516 0.000 1.019 53 S CA 1.542 59.496 58.200 -0.411 0.000 0.982 53 S CB -0.401 62.435 63.200 -0.607 0.000 0.789 53 S HN 0.367 nan 8.310 nan 0.000 0.490 54 F N 1.991 121.909 119.950 -0.054 0.000 2.446 54 F HA 0.506 5.444 4.527 0.684 0.000 0.292 54 F C 1.704 177.438 175.800 -0.111 0.000 1.096 54 F CA 0.320 58.272 58.000 -0.079 0.000 1.438 54 F CB -0.181 38.763 39.000 -0.093 0.000 1.107 54 F HN 0.562 nan 8.300 nan 0.000 0.546 55 G N -0.220 108.611 108.800 0.052 0.000 2.335 55 G HA2 0.297 4.668 3.960 0.684 0.000 0.291 55 G HA3 0.297 4.668 3.960 0.684 0.000 0.291 55 G C -1.299 173.574 174.900 -0.044 0.000 1.261 55 G CA -1.199 43.884 45.100 -0.028 0.000 0.871 55 G HN 0.052 nan 8.290 nan 0.000 0.491 56 R N -0.744 119.717 120.500 -0.065 0.000 2.543 56 R HA 0.750 5.500 4.340 0.684 0.000 0.268 56 R C -1.009 175.242 176.300 -0.082 0.000 1.067 56 R CA -0.515 55.530 56.100 -0.092 0.000 1.142 56 R CB 1.439 31.687 30.300 -0.086 0.000 1.110 56 R HN 0.361 nan 8.270 nan 0.000 0.549 57 V N 2.609 122.456 119.914 -0.113 0.000 2.448 57 V HA 0.402 4.932 4.120 0.684 0.000 0.295 57 V C 0.051 176.092 176.094 -0.089 0.000 1.025 57 V CA -0.656 61.593 62.300 -0.085 0.000 0.859 57 V CB 1.514 33.287 31.823 -0.083 0.000 0.988 57 V HN 0.688 nan 8.190 nan 0.000 0.431 58 M N 4.771 124.342 119.600 -0.048 0.000 2.535 58 M HA 0.506 5.397 4.480 0.684 0.000 0.314 58 M C -0.734 175.547 176.300 -0.032 0.000 1.153 58 M CA -0.723 54.556 55.300 -0.034 0.000 0.924 58 M CB 2.425 35.022 32.600 -0.006 0.000 1.710 58 M HN 0.395 nan 8.290 nan 0.000 0.451 59 L N 4.148 125.333 121.223 -0.063 0.000 2.455 59 L HA 0.445 5.196 4.340 0.684 0.000 0.272 59 L C -0.755 176.113 176.870 -0.004 0.000 1.174 59 L CA -0.059 54.710 54.840 -0.119 0.000 0.869 59 L CB 0.583 42.504 42.059 -0.230 0.000 1.130 59 L HN 0.694 nan 8.230 nan 0.000 0.474 60 V N 2.268 122.223 119.914 0.068 0.000 3.078 60 V HA 0.571 5.102 4.120 0.684 0.000 0.311 60 V C -0.854 175.392 176.094 0.254 0.000 1.138 60 V CA -1.198 61.206 62.300 0.173 0.000 1.007 60 V CB 1.999 33.926 31.823 0.173 0.000 1.045 60 V HN 0.809 nan 8.190 nan 0.000 0.432 61 K N 1.673 122.207 120.400 0.223 0.000 2.274 61 K HA 0.432 5.163 4.320 0.684 0.000 0.262 61 K C -0.501 176.263 176.600 0.272 0.000 0.961 61 K CA -0.610 55.717 56.287 0.065 0.000 0.833 61 K CB 1.057 33.471 32.500 -0.144 0.000 1.102 61 K HN 1.078 nan 8.250 nan 0.000 0.436 62 H N 5.247 124.431 119.070 0.189 0.000 2.767 62 H HA 0.048 5.015 4.556 0.686 0.000 0.316 62 H C 0.695 175.954 175.328 -0.114 0.000 1.059 62 H CA -0.138 55.890 56.048 -0.032 0.000 1.461 62 H CB 0.906 30.765 29.762 0.162 0.000 1.475 62 H HN 0.693 nan 8.280 nan 0.000 0.531 63 M N 2.827 122.245 119.600 -0.304 0.000 2.193 63 M HA -0.141 4.749 4.480 0.684 0.000 0.265 63 M C 2.389 178.501 176.300 -0.313 0.000 1.071 63 M CA 1.001 56.150 55.300 -0.252 0.000 1.140 63 M CB 0.035 32.514 32.600 -0.201 0.000 1.369 63 M HN 0.495 nan 8.290 nan 0.000 0.423 64 E N -0.110 119.779 120.200 -0.518 0.000 2.160 64 E HA -0.146 4.614 4.350 0.684 0.000 0.195 64 E C 2.047 178.491 176.600 -0.260 0.000 0.991 64 E CA 1.751 57.918 56.400 -0.388 0.000 0.810 64 E CB -0.655 28.783 29.700 -0.436 0.000 0.742 64 E HN 0.795 nan 8.360 nan 0.000 0.466 65 T N -5.436 108.962 114.554 -0.260 0.000 2.971 65 T HA 0.407 5.168 4.350 0.684 0.000 0.252 65 T C 1.820 176.504 174.700 -0.028 0.000 1.022 65 T CA 0.683 62.748 62.100 -0.058 0.000 0.980 65 T CB 0.884 69.819 68.868 0.112 0.000 1.044 65 T HN 0.547 nan 8.240 nan 0.000 0.501 66 G N 2.312 111.071 108.800 -0.068 0.000 2.184 66 G HA2 -0.266 4.104 3.960 0.684 0.000 0.264 66 G HA3 -0.266 4.104 3.960 0.684 0.000 0.264 66 G C -0.006 174.808 174.900 -0.143 0.000 0.975 66 G CA -0.028 45.017 45.100 -0.092 0.000 0.642 66 G HN 0.619 nan 8.290 nan 0.000 0.536 67 N N 1.144 119.815 118.700 -0.049 0.000 2.518 67 N HA 0.221 5.371 4.740 0.684 0.000 0.266 67 N C -0.152 175.143 175.510 -0.358 0.000 1.196 67 N CA 0.172 53.122 53.050 -0.168 0.000 0.947 67 N CB 0.281 38.679 38.487 -0.148 0.000 1.098 67 N HN 0.367 nan 8.380 nan 0.000 0.450 68 H N 1.605 120.524 119.070 -0.252 0.000 2.502 68 H HA 0.296 5.261 4.556 0.683 0.000 0.327 68 H C -0.506 174.609 175.328 -0.355 0.000 1.099 68 H CA 0.214 56.148 56.048 -0.190 0.000 1.323 68 H CB 0.721 30.415 29.762 -0.114 0.000 1.450 68 H HN 0.481 nan 8.280 nan 0.000 0.502 69 Y N -0.559 119.914 120.300 0.289 0.000 2.638 69 Y HA 0.482 5.439 4.550 0.677 0.000 0.339 69 Y C -0.158 175.839 175.900 0.162 0.000 1.084 69 Y CA -1.188 57.074 58.100 0.270 0.000 1.068 69 Y CB 1.392 40.005 38.460 0.256 0.000 1.294 69 Y HN 0.661 nan 8.280 nan 0.000 0.480 70 A N 2.331 125.369 122.820 0.364 0.000 2.260 70 A HA 0.649 5.380 4.320 0.684 0.000 0.314 70 A C -0.776 176.868 177.584 0.100 0.000 1.257 70 A CA -0.609 51.545 52.037 0.194 0.000 0.871 70 A CB 0.283 19.410 19.000 0.211 0.000 1.166 70 A HN 0.777 nan 8.150 nan 0.000 0.522 71 M N 3.655 123.264 119.600 0.014 0.000 2.205 71 M HA 0.414 5.305 4.480 0.684 0.000 0.344 71 M C -0.490 175.794 176.300 -0.026 0.000 1.085 71 M CA -0.392 54.877 55.300 -0.052 0.000 1.001 71 M CB 0.899 33.412 32.600 -0.145 0.000 1.626 71 M HN 0.645 nan 8.290 nan 0.000 0.442 72 K N 6.327 126.709 120.400 -0.029 0.000 2.281 72 K HA 0.484 5.214 4.320 0.684 0.000 0.272 72 K C -1.547 175.001 176.600 -0.086 0.000 1.048 72 K CA -0.470 55.791 56.287 -0.043 0.000 0.898 72 K CB 0.646 33.126 32.500 -0.033 0.000 1.128 72 K HN 0.757 nan 8.250 nan 0.000 0.460 73 I N 5.295 125.804 120.570 -0.101 0.000 2.365 73 I HA 0.229 4.810 4.170 0.684 0.000 0.291 73 I C -0.782 175.194 176.117 -0.235 0.000 1.004 73 I CA -0.798 60.357 61.300 -0.241 0.000 1.311 73 I CB 1.032 38.936 38.000 -0.159 0.000 1.401 73 I HN 0.412 nan 8.210 nan 0.000 0.491 74 L N 5.468 126.471 121.223 -0.367 0.000 2.349 74 L HA 0.369 5.120 4.340 0.684 0.000 0.278 74 L C -0.173 176.491 176.870 -0.343 0.000 0.996 74 L CA -0.480 54.202 54.840 -0.263 0.000 0.825 74 L CB 1.283 43.157 42.059 -0.309 0.000 1.243 74 L HN 0.453 nan 8.230 nan 0.000 0.412 75 D N 2.938 123.216 120.400 -0.204 0.000 2.382 75 D HA 0.018 5.069 4.640 0.684 0.000 0.259 75 D C 0.910 177.075 176.300 -0.225 0.000 1.224 75 D CA 0.265 54.145 54.000 -0.200 0.000 0.894 75 D CB 1.145 41.881 40.800 -0.106 0.000 1.127 75 D HN 0.497 nan 8.370 nan 0.000 0.487 76 K N 2.714 122.912 120.400 -0.336 0.000 2.032 76 K HA -0.221 4.509 4.320 0.684 0.000 0.209 76 K C 1.931 178.486 176.600 -0.075 0.000 1.048 76 K CA 1.309 57.344 56.287 -0.421 0.000 0.927 76 K CB 0.104 32.333 32.500 -0.452 0.000 0.712 76 K HN 0.545 nan 8.250 nan 0.000 0.441 77 Q N 0.740 120.520 119.800 -0.033 0.000 2.084 77 Q HA -0.158 4.593 4.340 0.684 0.000 0.202 77 Q C 1.900 177.925 176.000 0.041 0.000 0.978 77 Q CA 1.499 57.319 55.803 0.028 0.000 0.844 77 Q CB -0.015 28.725 28.738 0.004 0.000 0.898 77 Q HN 0.219 nan 8.270 nan 0.000 0.426 78 K N -0.238 120.171 120.400 0.014 0.000 2.280 78 K HA -0.098 4.633 4.320 0.684 0.000 0.202 78 K C 1.895 178.552 176.600 0.096 0.000 1.047 78 K CA 0.787 57.089 56.287 0.025 0.000 0.942 78 K CB 0.146 32.638 32.500 -0.014 0.000 0.739 78 K HN 0.025 nan 8.250 nan 0.000 0.457 79 V N 0.235 120.249 119.914 0.166 0.000 2.302 79 V HA -0.204 4.327 4.120 0.684 0.000 0.243 79 V C 2.135 178.390 176.094 0.268 0.000 1.036 79 V CA 1.261 63.748 62.300 0.311 0.000 1.020 79 V CB -0.226 31.787 31.823 0.316 0.000 0.657 79 V HN 0.039 nan 8.190 nan 0.000 0.453 80 V N 0.062 120.124 119.914 0.248 0.000 2.220 80 V HA -0.388 4.142 4.120 0.684 0.000 0.250 80 V C 2.459 178.610 176.094 0.094 0.000 1.056 80 V CA 2.509 64.899 62.300 0.150 0.000 1.016 80 V CB -0.828 31.073 31.823 0.129 0.000 0.639 80 V HN 0.506 nan 8.190 nan 0.000 0.446 81 K N -0.569 119.877 120.400 0.077 0.000 2.089 81 K HA -0.210 4.521 4.320 0.684 0.000 0.210 81 K C 1.927 178.557 176.600 0.050 0.000 1.048 81 K CA 1.689 58.004 56.287 0.047 0.000 0.926 81 K CB -0.385 32.132 32.500 0.028 0.000 0.714 81 K HN 0.361 nan 8.250 nan 0.000 0.448 82 L N 0.884 122.152 121.223 0.074 0.000 2.610 82 L HA -0.024 4.727 4.340 0.684 0.000 0.232 82 L C 0.018 176.959 176.870 0.118 0.000 1.149 82 L CA 0.416 55.307 54.840 0.086 0.000 0.872 82 L CB -0.174 41.935 42.059 0.083 0.000 0.992 82 L HN 0.161 nan 8.230 nan 0.000 0.447 83 K N 0.340 120.799 120.400 0.099 0.000 3.257 83 K HA -0.223 4.508 4.320 0.684 0.000 0.270 83 K C 0.014 176.659 176.600 0.076 0.000 0.984 83 K CA 0.134 56.456 56.287 0.058 0.000 0.739 83 K CB -1.113 31.401 32.500 0.023 0.000 1.351 83 K HN 0.302 nan 8.250 nan 0.000 0.463 84 Q N -0.373 119.531 119.800 0.173 0.000 2.165 84 Q HA 0.250 5.001 4.340 0.684 0.000 0.245 84 Q C 1.382 177.489 176.000 0.178 0.000 0.841 84 Q CA -0.009 55.942 55.803 0.247 0.000 1.078 84 Q CB 0.317 29.374 28.738 0.533 0.000 1.169 84 Q HN 0.502 nan 8.270 nan 0.000 0.475 85 I N -0.187 120.426 120.570 0.071 0.000 2.233 85 I HA -0.243 4.338 4.170 0.684 0.000 0.243 85 I C 2.246 178.359 176.117 -0.006 0.000 1.093 85 I CA 1.252 62.546 61.300 -0.009 0.000 1.380 85 I CB 0.140 37.995 38.000 -0.242 0.000 1.067 85 I HN 0.189 nan 8.210 nan 0.000 0.413 86 E N 0.613 120.794 120.200 -0.031 0.000 2.072 86 E HA -0.205 4.556 4.350 0.684 0.000 0.190 86 E C 2.100 178.793 176.600 0.155 0.000 0.982 86 E CA 1.300 57.712 56.400 0.020 0.000 0.803 86 E CB -0.131 29.562 29.700 -0.013 0.000 0.755 86 E HN 0.506 nan 8.360 nan 0.000 0.453 87 H N -1.244 117.895 119.070 0.115 0.000 2.390 87 H HA -0.114 4.855 4.556 0.687 0.000 0.298 87 H C 1.660 177.026 175.328 0.063 0.000 1.106 87 H CA 1.412 57.538 56.048 0.129 0.000 1.297 87 H CB 0.152 30.035 29.762 0.202 0.000 1.375 87 H HN 0.170 nan 8.280 nan 0.000 0.509 88 T N 0.421 115.082 114.554 0.178 0.000 3.014 88 T HA 0.018 4.778 4.350 0.684 0.000 0.263 88 T C 2.078 176.901 174.700 0.205 0.000 1.078 88 T CA 0.292 62.453 62.100 0.102 0.000 1.135 88 T CB 0.111 69.025 68.868 0.078 0.000 0.895 88 T HN 0.194 nan 8.240 nan 0.000 0.480 89 L N 0.992 122.342 121.223 0.211 0.000 2.072 89 L HA -0.048 4.702 4.340 0.684 0.000 0.205 89 L C 2.503 179.456 176.870 0.139 0.000 1.079 89 L CA 0.736 55.687 54.840 0.186 0.000 0.752 89 L CB -0.673 41.455 42.059 0.116 0.000 0.906 89 L HN 0.141 nan 8.230 nan 0.000 0.436 90 N N 0.528 119.331 118.700 0.172 0.000 2.007 90 N HA -0.272 4.879 4.740 0.684 0.000 0.197 90 N C 1.695 177.334 175.510 0.216 0.000 1.050 90 N CA 1.683 54.865 53.050 0.221 0.000 0.856 90 N CB -0.452 38.183 38.487 0.246 0.000 1.050 90 N HN 0.350 nan 8.380 nan 0.000 0.423 91 E N 0.755 121.057 120.200 0.171 0.000 2.095 91 E HA -0.289 4.472 4.350 0.684 0.000 0.212 91 E C 1.905 178.585 176.600 0.134 0.000 1.044 91 E CA 1.769 58.265 56.400 0.160 0.000 0.857 91 E CB -0.019 29.716 29.700 0.059 0.000 0.764 91 E HN 0.228 nan 8.360 nan 0.000 0.462 92 K N 0.628 121.078 120.400 0.084 0.000 2.007 92 K HA -0.179 4.551 4.320 0.684 0.000 0.206 92 K C 2.380 178.946 176.600 -0.057 0.000 1.047 92 K CA 1.380 57.642 56.287 -0.043 0.000 0.937 92 K CB -0.299 32.057 32.500 -0.239 0.000 0.718 92 K HN 0.040 nan 8.250 nan 0.000 0.438 93 R N 0.695 121.178 120.500 -0.028 0.000 2.091 93 R HA -0.081 4.670 4.340 0.684 0.000 0.238 93 R C 2.434 178.822 176.300 0.145 0.000 1.136 93 R CA 1.618 57.693 56.100 -0.043 0.000 0.959 93 R CB -0.259 29.950 30.300 -0.151 0.000 0.856 93 R HN 0.254 nan 8.270 nan 0.000 0.437 94 I N 0.422 121.171 120.570 0.298 0.000 2.252 94 I HA -0.287 4.294 4.170 0.684 0.000 0.245 94 I C 2.377 178.640 176.117 0.243 0.000 1.102 94 I CA 1.044 62.610 61.300 0.443 0.000 1.385 94 I CB -0.192 38.089 38.000 0.468 0.000 1.064 94 I HN 0.319 nan 8.210 nan 0.000 0.414 95 L N 0.649 121.911 121.223 0.066 0.000 2.131 95 L HA -0.202 4.548 4.340 0.684 0.000 0.206 95 L C 2.650 179.492 176.870 -0.046 0.000 1.087 95 L CA 1.218 55.990 54.840 -0.112 0.000 0.767 95 L CB -0.255 41.708 42.059 -0.160 0.000 0.917 95 L HN 0.372 nan 8.230 nan 0.000 0.441 96 Q N -0.414 119.368 119.800 -0.030 0.000 2.364 96 Q HA -0.111 4.640 4.340 0.684 0.000 0.209 96 Q C 1.555 177.560 176.000 0.008 0.000 0.977 96 Q CA 1.654 57.431 55.803 -0.044 0.000 0.885 96 Q CB -0.419 28.266 28.738 -0.088 0.000 0.941 96 Q HN 0.366 nan 8.270 nan 0.000 0.464 97 A N 0.536 123.409 122.820 0.088 0.000 2.197 97 A HA 0.363 5.093 4.320 0.684 0.000 0.210 97 A C 0.854 178.637 177.584 0.333 0.000 1.180 97 A CA 0.249 52.364 52.037 0.130 0.000 0.846 97 A CB 0.166 19.187 19.000 0.036 0.000 0.884 97 A HN 0.311 nan 8.150 nan 0.000 0.487 98 V N -1.579 118.536 119.914 0.336 0.000 2.973 98 V HA 0.730 5.261 4.120 0.684 0.000 0.314 98 V C -0.575 175.659 176.094 0.233 0.000 1.066 98 V CA -0.785 61.750 62.300 0.392 0.000 1.021 98 V CB 1.415 33.437 31.823 0.331 0.000 1.076 98 V HN 0.352 nan 8.190 nan 0.000 0.462 99 N N 0.996 119.847 118.700 0.252 0.000 2.752 99 N HA 0.506 5.657 4.740 0.684 0.000 0.268 99 N C -1.820 173.691 175.510 0.001 0.000 1.190 99 N CA -0.314 52.799 53.050 0.105 0.000 0.897 99 N CB 1.363 39.920 38.487 0.117 0.000 1.515 99 N HN 0.874 nan 8.380 nan 0.000 0.567 100 F N 4.096 123.865 119.950 -0.303 0.000 2.688 100 F HA 0.505 5.425 4.527 0.655 0.000 0.308 100 F C -1.919 173.648 175.800 -0.388 0.000 1.117 100 F CA -1.598 56.142 58.000 -0.433 0.000 0.976 100 F CB 1.954 40.501 39.000 -0.755 0.000 1.291 100 F HN 0.266 nan 8.300 nan 0.000 0.439 101 P HA -0.140 nan 4.420 nan 0.000 0.217 101 P C 0.455 177.346 177.300 -0.681 0.000 1.148 101 P CA 1.674 64.147 63.100 -1.044 0.000 0.828 101 P CB -0.022 30.627 31.700 -1.751 0.000 0.783 102 F N -1.832 118.075 119.950 -0.072 0.000 2.684 102 F HA 0.294 4.864 4.527 0.072 0.000 0.298 102 F C 0.655 176.544 175.800 0.150 0.000 1.120 102 F CA -0.665 57.384 58.000 0.082 0.000 1.332 102 F CB -0.561 38.525 39.000 0.144 0.000 0.986 102 F HN -0.203 nan 8.300 nan 0.000 0.524 103 L N 0.529 121.887 121.223 0.224 0.000 2.325 103 L HA 0.428 5.178 4.340 0.684 0.000 0.281 103 L C 0.001 176.933 176.870 0.103 0.000 1.004 103 L CA -0.946 54.006 54.840 0.187 0.000 0.823 103 L CB 2.163 44.307 42.059 0.142 0.000 1.236 103 L HN -0.258 nan 8.230 nan 0.000 0.415 104 V N 3.170 123.156 119.914 0.119 0.000 2.694 104 V HA -0.041 4.490 4.120 0.684 0.000 0.306 104 V C 0.533 176.644 176.094 0.028 0.000 1.054 104 V CA 0.247 62.602 62.300 0.091 0.000 1.161 104 V CB 1.380 33.279 31.823 0.127 0.000 0.916 104 V HN 0.687 nan 8.190 nan 0.000 0.490 105 K N 5.598 126.017 120.400 0.032 0.000 2.205 105 K HA 0.397 5.128 4.320 0.684 0.000 0.279 105 K C -0.468 176.120 176.600 -0.021 0.000 1.027 105 K CA -0.535 55.750 56.287 -0.003 0.000 0.932 105 K CB 1.163 33.670 32.500 0.011 0.000 1.032 105 K HN 0.623 nan 8.250 nan 0.000 0.466 106 L N 3.896 125.080 121.223 -0.065 0.000 2.260 106 L HA 0.346 5.097 4.340 0.684 0.000 0.289 106 L C 1.119 177.888 176.870 -0.170 0.000 1.057 106 L CA 0.508 55.294 54.840 -0.090 0.000 0.811 106 L CB 0.973 42.978 42.059 -0.090 0.000 1.184 106 L HN 0.753 nan 8.230 nan 0.000 0.429 107 E N 4.131 124.173 120.200 -0.265 0.000 2.079 107 E HA 0.154 4.914 4.350 0.684 0.000 0.191 107 E C -0.481 175.617 176.600 -0.836 0.000 0.961 107 E CA 1.022 57.043 56.400 -0.632 0.000 0.823 107 E CB 0.194 29.361 29.700 -0.888 0.000 0.789 107 E HN 0.493 nan 8.360 nan 0.000 0.459 108 F N -0.467 119.421 119.950 -0.103 0.000 2.603 108 F HA 0.415 5.356 4.527 0.690 0.000 0.317 108 F C -0.002 175.820 175.800 0.036 0.000 1.066 108 F CA -1.068 56.937 58.000 0.008 0.000 0.941 108 F CB 1.975 41.036 39.000 0.102 0.000 1.291 108 F HN -0.269 nan 8.300 nan 0.000 0.472 109 S N 1.743 117.632 115.700 0.315 0.000 2.533 109 S HA 0.902 5.783 4.470 0.684 0.000 0.271 109 S C -1.430 173.395 174.600 0.375 0.000 1.143 109 S CA -0.631 57.668 58.200 0.165 0.000 0.891 109 S CB 1.726 64.862 63.200 -0.108 0.000 1.105 109 S HN 1.026 nan 8.310 nan 0.000 0.468 110 F N -0.481 119.680 119.950 0.352 0.000 2.842 110 F HA 0.788 5.725 4.527 0.684 0.000 0.319 110 F C -1.601 174.450 175.800 0.419 0.000 1.159 110 F CA -1.067 57.131 58.000 0.331 0.000 0.902 110 F CB 0.897 39.997 39.000 0.167 0.000 1.311 110 F HN 0.839 nan 8.300 nan 0.000 0.453 111 K N 0.166 120.849 120.400 0.472 0.000 2.443 111 K HA 0.762 5.493 4.320 0.684 0.000 0.251 111 K C -2.059 174.707 176.600 0.277 0.000 0.972 111 K CA -0.618 55.809 56.287 0.233 0.000 0.833 111 K CB 2.938 35.454 32.500 0.025 0.000 1.317 111 K HN 0.811 nan 8.250 nan 0.000 0.441 112 D N -0.480 120.038 120.400 0.197 0.000 2.801 112 D HA 0.152 5.202 4.640 0.684 0.000 0.277 112 D C 0.360 176.692 176.300 0.053 0.000 1.125 112 D CA -0.667 53.418 54.000 0.142 0.000 1.102 112 D CB 0.064 40.964 40.800 0.167 0.000 1.400 112 D HN 0.647 nan 8.370 nan 0.000 0.601 113 N N -1.005 117.727 118.700 0.052 0.000 2.137 113 N HA -0.140 5.011 4.740 0.684 0.000 0.190 113 N C 1.091 176.592 175.510 -0.015 0.000 1.017 113 N CA 1.420 54.485 53.050 0.025 0.000 0.859 113 N CB -0.009 38.499 38.487 0.035 0.000 1.002 113 N HN 0.203 nan 8.380 nan 0.000 0.428 114 S N -0.872 114.810 115.700 -0.030 0.000 2.514 114 S HA 0.192 5.072 4.470 0.684 0.000 0.223 114 S C -0.027 174.450 174.600 -0.205 0.000 1.046 114 S CA -0.213 57.938 58.200 -0.082 0.000 0.914 114 S CB 0.448 63.623 63.200 -0.042 0.000 0.807 114 S HN 0.239 nan 8.310 nan 0.000 0.497 115 N N 0.626 119.159 118.700 -0.279 0.000 2.262 115 N HA 0.497 5.647 4.740 0.684 0.000 0.295 115 N C -1.474 173.555 175.510 -0.801 0.000 1.161 115 N CA -0.420 52.272 53.050 -0.598 0.000 0.767 115 N CB 1.582 39.594 38.487 -0.792 0.000 1.499 115 N HN 0.067 nan 8.380 nan 0.000 0.476 116 L N 1.500 122.147 121.223 -0.960 0.000 2.325 116 L HA 0.526 5.276 4.340 0.684 0.000 0.278 116 L C -1.014 175.284 176.870 -0.953 0.000 1.023 116 L CA -0.728 53.509 54.840 -1.006 0.000 0.811 116 L CB 0.728 42.081 42.059 -1.177 0.000 1.249 116 L HN 0.429 nan 8.230 nan 0.000 0.431 117 Y N 2.327 122.333 120.300 -0.489 0.000 2.462 117 Y HA 0.575 5.535 4.550 0.682 0.000 0.346 117 Y C -0.084 175.630 175.900 -0.311 0.000 0.976 117 Y CA -0.737 57.050 58.100 -0.522 0.000 1.044 117 Y CB 2.313 40.125 38.460 -1.080 0.000 1.230 117 Y HN 0.409 nan 8.280 nan 0.000 0.455 118 M N 3.632 123.192 119.600 -0.067 0.000 1.996 118 M HA 0.306 5.197 4.480 0.684 0.000 0.268 118 M C -1.644 174.631 176.300 -0.042 0.000 0.888 118 M CA -0.503 54.786 55.300 -0.018 0.000 0.939 118 M CB 1.229 33.842 32.600 0.022 0.000 1.736 118 M HN 0.322 nan 8.290 nan 0.000 0.407 119 V N 4.314 124.197 119.914 -0.051 0.000 2.427 119 V HA 0.355 4.885 4.120 0.684 0.000 0.268 119 V C 0.175 176.262 176.094 -0.012 0.000 1.046 119 V CA 0.243 62.511 62.300 -0.053 0.000 0.970 119 V CB 0.594 32.359 31.823 -0.098 0.000 1.001 119 V HN 0.818 nan 8.190 nan 0.000 0.476 120 M N 2.411 122.050 119.600 0.066 0.000 2.664 120 M HA 0.446 5.337 4.480 0.684 0.000 0.314 120 M C 0.166 176.632 176.300 0.277 0.000 1.200 120 M CA -0.709 54.655 55.300 0.107 0.000 0.916 120 M CB 1.659 34.315 32.600 0.093 0.000 1.717 120 M HN 0.513 nan 8.290 nan 0.000 0.470 121 E N 1.528 121.887 120.200 0.264 0.000 3.379 121 E HA -0.198 4.563 4.350 0.684 0.000 0.257 121 E C -1.368 175.423 176.600 0.317 0.000 0.882 121 E CA 0.469 57.053 56.400 0.308 0.000 0.962 121 E CB 0.228 30.034 29.700 0.176 0.000 0.900 121 E HN 0.374 nan 8.360 nan 0.000 0.560 122 Y N 4.284 124.718 120.300 0.223 0.000 2.465 122 Y HA 0.197 5.167 4.550 0.701 0.000 0.331 122 Y C -0.609 175.397 175.900 0.177 0.000 1.102 122 Y CA -0.470 57.732 58.100 0.170 0.000 1.358 122 Y CB 0.632 39.185 38.460 0.156 0.000 1.213 122 Y HN 0.168 nan 8.280 nan 0.000 0.525 123 V N 10.008 129.705 119.914 -0.360 0.000 2.305 123 V HA 0.234 4.765 4.120 0.684 0.000 0.275 123 V C -1.804 174.131 176.094 -0.265 0.000 1.020 123 V CA -1.205 60.967 62.300 -0.214 0.000 0.811 123 V CB 1.260 33.105 31.823 0.036 0.000 1.031 123 V HN 0.764 nan 8.190 nan 0.000 0.439 124 P HA 0.043 nan 4.420 nan 0.000 0.241 124 P C 1.371 178.776 177.300 0.175 0.000 1.191 124 P CA 0.661 63.687 63.100 -0.124 0.000 0.771 124 P CB 0.526 32.295 31.700 0.116 0.000 0.929 125 G N -0.298 108.581 108.800 0.132 0.000 2.650 125 G HA2 0.312 4.683 3.960 0.684 0.000 0.214 125 G HA3 0.312 4.683 3.960 0.684 0.000 0.214 125 G C 0.809 175.773 174.900 0.108 0.000 1.136 125 G CA 0.531 45.724 45.100 0.155 0.000 0.789 125 G HN 0.639 nan 8.290 nan 0.000 0.536 126 G N -0.619 108.071 108.800 -0.183 0.000 2.498 126 G HA2 -0.038 4.332 3.960 0.684 0.000 0.651 126 G HA3 -0.038 4.332 3.960 0.684 0.000 0.651 126 G C -0.902 173.945 174.900 -0.087 0.000 1.284 126 G CA -0.664 44.083 45.100 -0.587 0.000 0.950 126 G HN 0.373 nan 8.290 nan 0.000 0.511 127 E N -0.155 119.996 120.200 -0.082 0.000 2.216 127 E HA 0.489 5.250 4.350 0.684 0.000 0.279 127 E C 1.595 178.281 176.600 0.143 0.000 0.997 127 E CA -0.397 56.082 56.400 0.131 0.000 0.817 127 E CB 1.643 31.477 29.700 0.222 0.000 1.096 127 E HN 0.604 nan 8.360 nan 0.000 0.393 128 M N 3.332 123.025 119.600 0.156 0.000 2.108 128 M HA -0.240 4.651 4.480 0.684 0.000 0.257 128 M C 1.592 177.997 176.300 0.175 0.000 1.071 128 M CA 1.715 57.096 55.300 0.135 0.000 1.093 128 M CB -0.109 32.510 32.600 0.031 0.000 1.345 128 M HN 0.735 nan 8.290 nan 0.000 0.403 129 F N 0.995 120.968 119.950 0.037 0.000 2.065 129 F HA -0.303 4.631 4.527 0.677 0.000 0.298 129 F C 2.495 178.286 175.800 -0.016 0.000 1.112 129 F CA 2.455 60.465 58.000 0.017 0.000 1.212 129 F CB -0.699 38.320 39.000 0.032 0.000 0.975 129 F HN 0.379 nan 8.300 nan 0.000 0.476 130 S N -1.492 114.156 115.700 -0.086 0.000 2.446 130 S HA -0.113 4.768 4.470 0.684 0.000 0.225 130 S C 1.856 176.283 174.600 -0.288 0.000 1.016 130 S CA 0.753 58.801 58.200 -0.254 0.000 0.943 130 S CB -0.846 62.304 63.200 -0.083 0.000 0.786 130 S HN 0.508 nan 8.310 nan 0.000 0.508 131 H N 0.965 119.983 119.070 -0.087 0.000 2.423 131 H HA 0.145 5.108 4.556 0.679 0.000 0.297 131 H C 2.072 177.355 175.328 -0.074 0.000 1.075 131 H CA 1.300 57.297 56.048 -0.086 0.000 1.342 131 H CB -0.328 29.343 29.762 -0.153 0.000 1.395 131 H HN 0.361 nan 8.280 nan 0.000 0.530 132 L N 0.850 122.036 121.223 -0.062 0.000 2.131 132 L HA -0.022 4.728 4.340 0.684 0.000 0.206 132 L C 2.188 178.848 176.870 -0.349 0.000 1.087 132 L CA 1.297 55.920 54.840 -0.361 0.000 0.767 132 L CB -0.137 41.630 42.059 -0.487 0.000 0.917 132 L HN -0.084 nan 8.230 nan 0.000 0.441 133 R N -0.407 119.853 120.500 -0.400 0.000 2.193 133 R HA -0.034 4.717 4.340 0.684 0.000 0.213 133 R C 2.265 178.441 176.300 -0.207 0.000 1.055 133 R CA 1.016 56.895 56.100 -0.368 0.000 0.995 133 R CB -0.337 29.625 30.300 -0.563 0.000 0.893 133 R HN 0.447 nan 8.270 nan 0.000 0.459 134 R N 0.668 121.081 120.500 -0.145 0.000 2.057 134 R HA 0.051 4.801 4.340 0.684 0.000 0.224 134 R C 1.990 178.278 176.300 -0.020 0.000 1.136 134 R CA 0.988 57.054 56.100 -0.056 0.000 0.968 134 R CB -0.219 30.079 30.300 -0.003 0.000 0.863 134 R HN 0.013 nan 8.270 nan 0.000 0.433 135 I N 0.400 120.973 120.570 0.004 0.000 2.830 135 I HA 0.060 4.641 4.170 0.684 0.000 0.263 135 I C 1.655 177.763 176.117 -0.016 0.000 1.230 135 I CA 1.165 62.486 61.300 0.036 0.000 1.480 135 I CB 0.222 38.293 38.000 0.118 0.000 1.095 135 I HN 0.706 nan 8.210 nan 0.000 0.455 136 G N 1.549 110.299 108.800 -0.083 0.000 4.365 136 G HA2 -0.303 4.067 3.960 0.684 0.000 0.214 136 G HA3 -0.303 4.067 3.960 0.684 0.000 0.214 136 G C 0.551 175.342 174.900 -0.183 0.000 1.450 136 G CA 0.203 45.240 45.100 -0.104 0.000 0.937 136 G HN 0.505 nan 8.290 nan 0.000 0.625 137 R N -0.910 119.485 120.500 -0.174 0.000 2.629 137 R HA 0.645 5.395 4.340 0.684 0.000 0.266 137 R C -1.293 174.949 176.300 -0.097 0.000 1.051 137 R CA -1.012 54.938 56.100 -0.250 0.000 0.895 137 R CB 0.591 30.829 30.300 -0.104 0.000 1.246 137 R HN 0.267 nan 8.270 nan 0.000 0.459 138 F N 1.518 121.405 119.950 -0.104 0.000 2.384 138 F HA 0.325 5.262 4.527 0.684 0.000 0.338 138 F C 1.271 177.039 175.800 -0.053 0.000 1.103 138 F CA -0.935 56.974 58.000 -0.151 0.000 1.157 138 F CB 1.437 40.253 39.000 -0.308 0.000 1.167 138 F HN 0.733 nan 8.300 nan 0.000 0.529 139 S N 1.636 117.449 115.700 0.189 0.000 2.572 139 S HA 0.011 4.891 4.470 0.684 0.000 0.267 139 S C 0.992 175.657 174.600 0.109 0.000 1.361 139 S CA -0.360 57.900 58.200 0.100 0.000 1.009 139 S CB 0.495 63.732 63.200 0.061 0.000 0.888 139 S HN 0.682 nan 8.310 nan 0.000 0.553 140 E N 1.549 121.790 120.200 0.069 0.000 2.051 140 E HA -0.097 4.663 4.350 0.684 0.000 0.192 140 E C -0.738 175.841 176.600 -0.035 0.000 0.991 140 E CA 1.299 57.764 56.400 0.108 0.000 0.799 140 E CB -1.543 28.250 29.700 0.156 0.000 0.748 140 E HN 0.588 nan 8.360 nan 0.000 0.449 141 P HA -0.209 nan 4.420 nan 0.000 0.216 141 P C 1.189 178.389 177.300 -0.168 0.000 1.153 141 P CA 1.472 64.447 63.100 -0.209 0.000 0.858 141 P CB -0.108 31.482 31.700 -0.183 0.000 0.789 142 H N -0.792 118.145 119.070 -0.223 0.000 2.299 142 H HA -0.026 4.936 4.556 0.677 0.000 0.302 142 H C 1.906 177.029 175.328 -0.340 0.000 1.078 142 H CA 1.203 57.042 56.048 -0.347 0.000 1.323 142 H CB -0.230 29.351 29.762 -0.302 0.000 1.381 142 H HN -0.015 nan 8.280 nan 0.000 0.498 143 A N 1.055 123.942 122.820 0.111 0.000 2.019 143 A HA -0.185 4.546 4.320 0.684 0.000 0.219 143 A C 2.343 180.050 177.584 0.206 0.000 1.164 143 A CA 1.506 53.698 52.037 0.259 0.000 0.644 143 A CB -0.620 18.587 19.000 0.345 0.000 0.805 143 A HN 0.532 nan 8.150 nan 0.000 0.449 144 R N -1.647 118.833 120.500 -0.033 0.000 2.066 144 R HA -0.125 4.626 4.340 0.684 0.000 0.232 144 R C 1.940 178.181 176.300 -0.099 0.000 1.131 144 R CA 1.638 57.538 56.100 -0.334 0.000 0.955 144 R CB -0.523 29.214 30.300 -0.937 0.000 0.851 144 R HN 0.409 nan 8.270 nan 0.000 0.432 145 F N 0.921 120.680 119.950 -0.318 0.000 2.063 145 F HA -0.309 4.646 4.527 0.713 0.000 0.298 145 F C 1.582 177.261 175.800 -0.203 0.000 1.109 145 F CA 1.755 59.541 58.000 -0.357 0.000 1.212 145 F CB -0.553 38.103 39.000 -0.573 0.000 0.973 145 F HN 0.045 nan 8.300 nan 0.000 0.480 146 Y N 0.296 120.558 120.300 -0.063 0.000 2.163 146 Y HA -0.055 4.897 4.550 0.670 0.000 0.288 146 Y C 2.693 178.565 175.900 -0.048 0.000 1.136 146 Y CA 0.681 58.705 58.100 -0.127 0.000 1.147 146 Y CB -1.756 36.732 38.460 0.046 0.000 0.987 146 Y HN 0.154 nan 8.280 nan 0.000 0.509 147 A N 0.438 123.442 122.820 0.307 0.000 1.903 147 A HA -0.245 4.485 4.320 0.684 0.000 0.219 147 A C 2.547 180.364 177.584 0.389 0.000 1.191 147 A CA 2.535 54.810 52.037 0.396 0.000 0.638 147 A CB -1.348 18.025 19.000 0.622 0.000 0.823 147 A HN 0.427 nan 8.150 nan 0.000 0.451 148 A N -1.005 122.027 122.820 0.354 0.000 1.883 148 A HA -0.265 4.465 4.320 0.684 0.000 0.217 148 A C 2.112 179.804 177.584 0.181 0.000 1.186 148 A CA 1.928 54.126 52.037 0.268 0.000 0.624 148 A CB -0.646 18.312 19.000 -0.070 0.000 0.822 148 A HN 0.657 nan 8.150 nan 0.000 0.444 149 Q N -0.808 118.914 119.800 -0.129 0.000 2.124 149 Q HA -0.107 4.644 4.340 0.684 0.000 0.202 149 Q C 1.836 177.791 176.000 -0.075 0.000 0.977 149 Q CA 1.327 56.917 55.803 -0.355 0.000 0.850 149 Q CB -0.187 28.007 28.738 -0.907 0.000 0.901 149 Q HN 0.629 nan 8.270 nan 0.000 0.429 150 I N -0.425 120.097 120.570 -0.080 0.000 2.617 150 I HA -0.142 4.438 4.170 0.684 0.000 0.256 150 I C 2.056 178.049 176.117 -0.208 0.000 1.167 150 I CA 0.783 61.928 61.300 -0.259 0.000 1.469 150 I CB -0.837 36.982 38.000 -0.301 0.000 1.098 150 I HN 0.066 nan 8.210 nan 0.000 0.436 151 V N 0.983 120.970 119.914 0.122 0.000 2.307 151 V HA -0.208 4.323 4.120 0.684 0.000 0.245 151 V C 2.541 178.778 176.094 0.238 0.000 1.045 151 V CA 1.435 63.903 62.300 0.281 0.000 1.024 151 V CB -0.327 31.608 31.823 0.187 0.000 0.651 151 V HN 0.296 nan 8.190 nan 0.000 0.449 152 L N -0.612 120.773 121.223 0.269 0.000 2.156 152 L HA -0.130 4.620 4.340 0.684 0.000 0.208 152 L C 2.569 179.600 176.870 0.268 0.000 1.095 152 L CA 1.640 56.687 54.840 0.345 0.000 0.770 152 L CB -0.835 41.598 42.059 0.623 0.000 0.914 152 L HN 0.361 nan 8.230 nan 0.000 0.439 153 T N -0.344 114.371 114.554 0.268 0.000 2.737 153 T HA -0.115 4.645 4.350 0.684 0.000 0.265 153 T C 1.695 176.433 174.700 0.064 0.000 1.038 153 T CA 1.106 63.255 62.100 0.081 0.000 1.144 153 T CB -0.195 68.789 68.868 0.194 0.000 0.866 153 T HN 0.057 nan 8.240 nan 0.000 0.434 154 F N 1.669 121.489 119.950 -0.218 0.000 2.171 154 F HA 0.022 4.968 4.527 0.698 0.000 0.300 154 F C 2.466 177.959 175.800 -0.512 0.000 1.090 154 F CA 0.396 58.028 58.000 -0.613 0.000 1.293 154 F CB -1.007 37.409 39.000 -0.973 0.000 1.013 154 F HN 0.301 nan 8.300 nan 0.000 0.486 155 E N -0.668 119.583 120.200 0.086 0.000 2.058 155 E HA -0.307 4.454 4.350 0.684 0.000 0.194 155 E C 2.300 178.898 176.600 -0.002 0.000 0.997 155 E CA 1.486 57.952 56.400 0.109 0.000 0.801 155 E CB -0.498 29.273 29.700 0.117 0.000 0.746 155 E HN 0.440 nan 8.360 nan 0.000 0.450 156 Y N 1.032 121.194 120.300 -0.231 0.000 2.114 156 Y HA -0.192 4.785 4.550 0.712 0.000 0.284 156 Y C 1.944 177.691 175.900 -0.255 0.000 1.143 156 Y CA 1.765 59.666 58.100 -0.332 0.000 1.135 156 Y CB -0.258 37.664 38.460 -0.896 0.000 0.980 156 Y HN 0.018 nan 8.280 nan 0.000 0.499 157 L N -0.875 120.208 121.223 -0.233 0.000 2.005 157 L HA -0.253 4.497 4.340 0.684 0.000 0.207 157 L C 2.535 179.269 176.870 -0.227 0.000 1.072 157 L CA 1.472 56.159 54.840 -0.255 0.000 0.744 157 L CB -0.946 41.083 42.059 -0.050 0.000 0.895 157 L HN 0.277 nan 8.230 nan 0.000 0.433 158 H N -0.339 118.604 119.070 -0.212 0.000 2.422 158 H HA -0.136 4.837 4.556 0.694 0.000 0.298 158 H C 2.609 177.818 175.328 -0.198 0.000 1.098 158 H CA 1.491 57.424 56.048 -0.190 0.000 1.315 158 H CB -0.489 29.216 29.762 -0.094 0.000 1.382 158 H HN 0.394 nan 8.280 nan 0.000 0.523 159 S N 0.275 115.913 115.700 -0.102 0.000 2.453 159 S HA -0.028 4.853 4.470 0.684 0.000 0.231 159 S C 1.641 176.088 174.600 -0.256 0.000 1.005 159 S CA 0.418 58.531 58.200 -0.145 0.000 0.949 159 S CB -0.386 62.736 63.200 -0.130 0.000 0.774 159 S HN 0.342 nan 8.310 nan 0.000 0.510 160 L N 1.465 122.432 121.223 -0.427 0.000 2.728 160 L HA 0.299 5.049 4.340 0.684 0.000 0.235 160 L C -0.162 176.434 176.870 -0.457 0.000 1.197 160 L CA -0.048 54.452 54.840 -0.567 0.000 0.992 160 L CB -0.502 40.883 42.059 -1.123 0.000 1.263 160 L HN 0.144 nan 8.230 nan 0.000 0.484 161 D N -0.386 119.842 120.400 -0.287 0.000 3.076 161 D HA -0.171 4.879 4.640 0.684 0.000 0.218 161 D C 0.103 176.274 176.300 -0.215 0.000 1.156 161 D CA 0.813 54.678 54.000 -0.225 0.000 0.921 161 D CB -1.275 39.394 40.800 -0.217 0.000 1.113 161 D HN 0.312 nan 8.370 nan 0.000 0.418 162 L N 0.772 121.867 121.223 -0.213 0.000 2.334 162 L HA 0.486 5.237 4.340 0.684 0.000 0.277 162 L C 0.961 177.798 176.870 -0.055 0.000 1.075 162 L CA -0.474 54.294 54.840 -0.120 0.000 0.804 162 L CB 1.156 43.157 42.059 -0.096 0.000 1.174 162 L HN -0.118 nan 8.230 nan 0.000 0.438 163 I N 1.371 121.906 120.570 -0.059 0.000 2.441 163 I HA 0.127 4.707 4.170 0.684 0.000 0.295 163 I C 0.064 176.143 176.117 -0.063 0.000 0.994 163 I CA -0.534 60.718 61.300 -0.081 0.000 1.144 163 I CB 2.016 39.949 38.000 -0.112 0.000 1.314 163 I HN 0.598 nan 8.210 nan 0.000 0.445 164 Y N 5.646 125.796 120.300 -0.251 0.000 2.163 164 Y HA 0.102 5.082 4.550 0.717 0.000 0.288 164 Y C 1.437 177.227 175.900 -0.183 0.000 1.112 164 Y CA 1.030 58.953 58.100 -0.295 0.000 1.104 164 Y CB 0.230 38.503 38.460 -0.311 0.000 1.016 164 Y HN 0.566 nan 8.280 nan 0.000 0.497 165 R N 0.024 120.350 120.500 -0.291 0.000 3.862 165 R HA -0.182 4.568 4.340 0.684 0.000 0.398 165 R C -0.990 175.200 176.300 -0.183 0.000 1.110 165 R CA 0.935 56.922 56.100 -0.187 0.000 1.010 165 R CB -1.979 28.251 30.300 -0.117 0.000 1.613 165 R HN 0.478 nan 8.270 nan 0.000 0.530 166 D N 0.153 120.361 120.400 -0.321 0.000 3.629 166 D HA 0.104 5.155 4.640 0.684 0.000 0.306 166 D C -1.079 175.302 176.300 0.134 0.000 1.431 166 D CA -0.379 53.554 54.000 -0.112 0.000 0.748 166 D CB 0.323 41.059 40.800 -0.106 0.000 1.315 166 D HN 0.088 nan 8.370 nan 0.000 0.667 167 L N 2.139 123.580 121.223 0.363 0.000 2.410 167 L HA 0.417 5.168 4.340 0.684 0.000 0.273 167 L C -0.262 176.536 176.870 -0.119 0.000 1.144 167 L CA 0.798 55.851 54.840 0.356 0.000 0.863 167 L CB -0.040 42.289 42.059 0.451 0.000 1.140 167 L HN 0.189 nan 8.230 nan 0.000 0.463 168 K N 2.938 123.255 120.400 -0.139 0.000 2.607 168 K HA 0.474 5.204 4.320 0.684 0.000 0.287 168 K C -2.704 173.880 176.600 -0.027 0.000 0.996 168 K CA -1.519 54.555 56.287 -0.355 0.000 0.876 168 K CB 0.490 32.692 32.500 -0.496 0.000 1.496 168 K HN 0.004 nan 8.250 nan 0.000 0.415 169 P HA -0.173 nan 4.420 nan 0.000 0.218 169 P C 0.348 177.762 177.300 0.189 0.000 1.148 169 P CA 1.347 64.550 63.100 0.173 0.000 0.822 169 P CB 0.156 32.023 31.700 0.279 0.000 0.784 170 E N -0.823 119.450 120.200 0.121 0.000 2.160 170 E HA -0.145 4.616 4.350 0.684 0.000 0.195 170 E C 1.257 177.900 176.600 0.073 0.000 0.991 170 E CA 0.985 57.397 56.400 0.019 0.000 0.810 170 E CB -0.625 28.976 29.700 -0.165 0.000 0.742 170 E HN 0.251 nan 8.360 nan 0.000 0.466 171 N N -0.101 118.648 118.700 0.083 0.000 2.322 171 N HA 0.096 5.246 4.740 0.684 0.000 0.194 171 N C -0.661 174.930 175.510 0.135 0.000 1.126 171 N CA 0.268 53.397 53.050 0.132 0.000 0.845 171 N CB 0.432 39.031 38.487 0.186 0.000 0.976 171 N HN 0.111 nan 8.380 nan 0.000 0.475 172 L N 1.087 122.374 121.223 0.107 0.000 2.305 172 L HA 0.487 5.237 4.340 0.684 0.000 0.284 172 L C -0.437 176.491 176.870 0.098 0.000 1.013 172 L CA -0.464 54.420 54.840 0.074 0.000 0.819 172 L CB 1.838 43.898 42.059 0.002 0.000 1.227 172 L HN -0.261 nan 8.230 nan 0.000 0.417 173 L N 4.709 126.005 121.223 0.123 0.000 2.305 173 L HA 0.529 5.279 4.340 0.684 0.000 0.284 173 L C -0.274 176.676 176.870 0.133 0.000 1.013 173 L CA -0.614 54.322 54.840 0.161 0.000 0.819 173 L CB 2.144 44.328 42.059 0.207 0.000 1.227 173 L HN 0.514 nan 8.230 nan 0.000 0.417 174 I N 2.938 123.589 120.570 0.136 0.000 2.416 174 I HA 0.061 4.642 4.170 0.684 0.000 0.288 174 I C 0.356 176.572 176.117 0.165 0.000 1.051 174 I CA -0.266 61.124 61.300 0.149 0.000 1.375 174 I CB 0.833 38.933 38.000 0.167 0.000 1.407 174 I HN 0.619 nan 8.210 nan 0.000 0.516 175 D N 3.880 124.381 120.400 0.170 0.000 2.507 175 D HA 0.078 5.129 4.640 0.684 0.000 0.280 175 D C 0.744 177.098 176.300 0.090 0.000 1.219 175 D CA -0.328 53.744 54.000 0.121 0.000 1.085 175 D CB 0.409 41.282 40.800 0.121 0.000 1.134 175 D HN 0.498 nan 8.370 nan 0.000 0.583 176 Q N -1.404 118.400 119.800 0.008 0.000 2.124 176 Q HA -0.152 4.599 4.340 0.684 0.000 0.202 176 Q C 1.663 177.651 176.000 -0.020 0.000 0.977 176 Q CA 1.386 57.141 55.803 -0.079 0.000 0.850 176 Q CB -0.020 28.568 28.738 -0.251 0.000 0.901 176 Q HN 0.489 nan 8.270 nan 0.000 0.429 177 Q N -1.352 118.489 119.800 0.068 0.000 2.322 177 Q HA 0.093 4.843 4.340 0.684 0.000 0.203 177 Q C 0.637 176.793 176.000 0.260 0.000 0.923 177 Q CA 0.387 56.280 55.803 0.149 0.000 0.949 177 Q CB 0.670 29.524 28.738 0.193 0.000 1.039 177 Q HN 0.545 nan 8.270 nan 0.000 0.496 178 G N 0.178 109.103 108.800 0.209 0.000 2.162 178 G HA2 -0.317 4.053 3.960 0.684 0.000 0.260 178 G HA3 -0.317 4.053 3.960 0.684 0.000 0.260 178 G C -0.145 174.959 174.900 0.340 0.000 0.976 178 G CA 0.162 45.398 45.100 0.226 0.000 0.655 178 G HN 0.324 nan 8.290 nan 0.000 0.533 179 Y N -0.595 119.874 120.300 0.282 0.000 2.356 179 Y HA 0.732 5.648 4.550 0.610 0.000 0.341 179 Y C 1.364 177.363 175.900 0.164 0.000 1.343 179 Y CA -0.581 57.669 58.100 0.250 0.000 1.570 179 Y CB 0.617 39.211 38.460 0.222 0.000 1.558 179 Y HN 0.121 nan 8.280 nan 0.000 0.557 180 I N 1.046 121.747 120.570 0.217 0.000 2.693 180 I HA 0.339 4.920 4.170 0.684 0.000 0.303 180 I C -0.949 175.294 176.117 0.209 0.000 1.025 180 I CA -1.090 60.270 61.300 0.100 0.000 1.086 180 I CB 1.674 39.626 38.000 -0.081 0.000 1.268 180 I HN 0.322 nan 8.210 nan 0.000 0.440 181 K N 4.997 125.497 120.400 0.167 0.000 2.578 181 K HA 0.344 5.075 4.320 0.684 0.000 0.250 181 K C -1.207 175.495 176.600 0.169 0.000 0.955 181 K CA -0.644 55.761 56.287 0.196 0.000 0.825 181 K CB 2.331 34.937 32.500 0.176 0.000 1.151 181 K HN 0.248 nan 8.250 nan 0.000 0.432 182 V N 3.117 123.143 119.914 0.187 0.000 2.390 182 V HA 0.108 4.638 4.120 0.684 0.000 0.260 182 V C 0.838 177.115 176.094 0.305 0.000 1.043 182 V CA -0.134 62.269 62.300 0.172 0.000 1.047 182 V CB 0.097 31.972 31.823 0.087 0.000 1.066 182 V HN 0.819 nan 8.190 nan 0.000 0.481 183 A N 3.925 126.909 122.820 0.273 0.000 2.257 183 A HA 0.522 5.252 4.320 0.684 0.000 0.290 183 A C 0.453 178.278 177.584 0.400 0.000 1.201 183 A CA -0.407 51.808 52.037 0.296 0.000 0.863 183 A CB 0.127 19.253 19.000 0.211 0.000 1.256 183 A HN 0.832 nan 8.150 nan 0.000 0.506 184 D N -2.203 118.391 120.400 0.323 0.000 5.198 184 D HA -0.162 4.889 4.640 0.684 0.000 0.241 184 D C -1.118 175.399 176.300 0.361 0.000 1.233 184 D CA 0.895 55.052 54.000 0.261 0.000 1.361 184 D CB -0.394 40.481 40.800 0.125 0.000 0.741 184 D HN 0.413 nan 8.370 nan 0.000 0.388 185 F N 1.395 121.368 119.950 0.039 0.000 2.805 185 F HA 0.311 5.234 4.527 0.659 0.000 0.317 185 F C 1.893 177.606 175.800 -0.143 0.000 1.146 185 F CA 0.145 58.169 58.000 0.041 0.000 1.265 185 F CB 0.832 39.912 39.000 0.134 0.000 0.992 185 F HN 0.407 nan 8.300 nan 0.000 0.511 186 G N -0.473 108.164 108.800 -0.273 0.000 2.471 186 G HA2 -0.216 4.155 3.960 0.684 0.000 0.219 186 G HA3 -0.216 4.155 3.960 0.684 0.000 0.219 186 G C 0.979 175.459 174.900 -0.699 0.000 1.125 186 G CA 0.833 45.619 45.100 -0.524 0.000 0.775 186 G HN 0.281 nan 8.290 nan 0.000 0.548 187 F N 0.609 120.394 119.950 -0.275 0.000 2.724 187 F HA 0.601 5.540 4.527 0.685 0.000 0.310 187 F C 1.306 176.928 175.800 -0.297 0.000 1.107 187 F CA -1.405 56.368 58.000 -0.377 0.000 1.218 187 F CB -0.182 38.589 39.000 -0.382 0.000 1.042 187 F HN 0.138 nan 8.300 nan 0.000 0.540 188 A N 1.221 123.957 122.820 -0.139 0.000 2.406 188 A HA 0.483 5.213 4.320 0.684 0.000 0.243 188 A C 0.312 177.945 177.584 0.082 0.000 1.082 188 A CA 0.071 52.072 52.037 -0.061 0.000 0.786 188 A CB 0.417 19.436 19.000 0.032 0.000 1.029 188 A HN 0.270 nan 8.150 nan 0.000 0.495 189 K N 0.447 120.901 120.400 0.090 0.000 2.570 189 K HA 0.252 4.982 4.320 0.684 0.000 0.256 189 K C -1.189 175.448 176.600 0.061 0.000 0.939 189 K CA -0.495 55.860 56.287 0.112 0.000 0.833 189 K CB 1.542 34.086 32.500 0.074 0.000 1.318 189 K HN 0.788 nan 8.250 nan 0.000 0.433 190 R N 3.332 123.882 120.500 0.083 0.000 2.210 190 R HA 0.343 5.094 4.340 0.684 0.000 0.338 190 R C -0.870 175.406 176.300 -0.040 0.000 1.062 190 R CA -0.326 55.731 56.100 -0.072 0.000 0.902 190 R CB 0.395 30.499 30.300 -0.326 0.000 1.050 190 R HN 0.326 nan 8.270 nan 0.000 0.461 191 V N 1.641 121.501 119.914 -0.090 0.000 2.888 191 V HA 0.457 4.987 4.120 0.684 0.000 0.309 191 V C -0.714 175.306 176.094 -0.124 0.000 1.114 191 V CA -1.247 60.999 62.300 -0.090 0.000 0.940 191 V CB 2.068 33.821 31.823 -0.118 0.000 1.021 191 V HN 0.613 nan 8.190 nan 0.000 0.426 192 K N 2.420 122.762 120.400 -0.098 0.000 2.185 192 K HA 0.724 5.455 4.320 0.684 0.000 0.269 192 K C 0.657 177.193 176.600 -0.107 0.000 0.987 192 K CA 0.326 56.553 56.287 -0.099 0.000 0.865 192 K CB 1.635 34.094 32.500 -0.069 0.000 1.090 192 K HN 1.468 nan 8.250 nan 0.000 0.450 193 G N 2.475 111.197 108.800 -0.130 0.000 2.542 193 G HA2 -0.272 4.099 3.960 0.684 0.000 0.235 193 G HA3 -0.272 4.099 3.960 0.684 0.000 0.235 193 G C -0.673 174.060 174.900 -0.279 0.000 1.286 193 G CA -0.623 44.381 45.100 -0.160 0.000 0.904 193 G HN 0.591 nan 8.290 nan 0.000 0.577 194 R N -0.282 119.982 120.500 -0.395 0.000 2.500 194 R HA 0.676 5.426 4.340 0.684 0.000 0.277 194 R C -0.171 175.481 176.300 -1.080 0.000 1.026 194 R CA 0.160 55.818 56.100 -0.736 0.000 1.058 194 R CB 1.531 31.340 30.300 -0.819 0.000 1.078 194 R HN 0.668 nan 8.270 nan 0.000 0.509 195 T N 0.939 114.712 114.554 -1.302 0.000 2.883 195 T HA 0.561 5.321 4.350 0.684 0.000 0.296 195 T C -1.302 172.653 174.700 -1.241 0.000 1.117 195 T CA -0.588 60.850 62.100 -1.104 0.000 1.006 195 T CB 0.833 69.320 68.868 -0.635 0.000 1.191 195 T HN 0.438 nan 8.240 nan 0.000 0.508 199 C N 1.499 120.663 119.300 -0.226 0.000 3.292 199 C HA 1.003 5.873 4.460 0.684 0.000 0.338 199 C C 0.279 175.021 174.990 -0.413 0.000 1.323 199 C CA 0.282 59.031 59.018 -0.448 0.000 1.232 199 C CB 1.104 28.361 27.740 -0.805 0.000 1.517 199 C HN 1.857 nan 8.230 nan 0.000 0.470 200 G N 0.746 109.271 108.800 -0.458 0.000 2.306 200 G HA2 0.449 4.820 3.960 0.684 0.000 0.262 200 G HA3 0.449 4.820 3.960 0.684 0.000 0.262 200 G C -0.842 174.055 174.900 -0.006 0.000 1.263 200 G CA 0.003 45.016 45.100 -0.145 0.000 1.088 200 G HN 1.628 nan 8.290 nan 0.000 0.489 201 T N 2.174 116.787 114.554 0.098 0.000 2.861 201 T HA 0.622 5.382 4.350 0.684 0.000 0.287 201 T C -1.610 173.240 174.700 0.249 0.000 1.003 201 T CA -0.621 61.576 62.100 0.162 0.000 0.977 201 T CB 2.573 71.529 68.868 0.146 0.000 0.996 201 T HN 0.271 nan 8.240 nan 0.000 0.448 202 P HA -0.097 nan 4.420 nan 0.000 0.215 202 P C 1.158 178.661 177.300 0.339 0.000 1.157 202 P CA 1.036 64.345 63.100 0.348 0.000 0.874 202 P CB 0.233 32.084 31.700 0.250 0.000 0.790 203 E N -2.366 118.029 120.200 0.325 0.000 2.333 203 E HA -0.185 4.575 4.350 0.684 0.000 0.200 203 E C 0.922 177.661 176.600 0.232 0.000 1.010 203 E CA 1.145 57.724 56.400 0.297 0.000 0.841 203 E CB -0.582 29.298 29.700 0.301 0.000 0.757 203 E HN 0.474 nan 8.360 nan 0.000 0.508 204 Y N -1.087 119.382 120.300 0.281 0.000 2.500 204 Y HA 0.267 5.230 4.550 0.688 0.000 0.246 204 Y C 0.208 176.287 175.900 0.299 0.000 1.146 204 Y CA -0.433 57.866 58.100 0.331 0.000 1.230 204 Y CB 0.513 39.130 38.460 0.263 0.000 1.214 204 Y HN -0.131 nan 8.280 nan 0.000 0.526 205 L N 1.194 122.570 121.223 0.254 0.000 2.455 205 L HA 0.223 4.973 4.340 0.684 0.000 0.272 205 L C 0.839 177.552 176.870 -0.261 0.000 1.174 205 L CA -0.524 54.300 54.840 -0.027 0.000 0.869 205 L CB 0.358 42.336 42.059 -0.134 0.000 1.130 205 L HN 0.128 nan 8.230 nan 0.000 0.474 206 A N 5.732 128.218 122.820 -0.556 0.000 2.483 206 A HA 0.226 4.957 4.320 0.684 0.000 0.238 206 A C -1.503 175.587 177.584 -0.823 0.000 1.070 206 A CA -0.964 50.420 52.037 -1.088 0.000 0.770 206 A CB -0.067 18.479 19.000 -0.756 0.000 1.008 206 A HN 0.626 nan 8.150 nan 0.000 0.497 207 P HA -0.193 nan 4.420 nan 0.000 0.216 207 P C 1.270 178.340 177.300 -0.383 0.000 1.150 207 P CA 1.626 64.394 63.100 -0.552 0.000 0.837 207 P CB 0.073 31.477 31.700 -0.493 0.000 0.786 208 E N 0.052 120.034 120.200 -0.363 0.000 2.204 208 E HA -0.132 4.628 4.350 0.684 0.000 0.194 208 E C 1.906 178.361 176.600 -0.243 0.000 0.989 208 E CA 1.081 57.341 56.400 -0.233 0.000 0.824 208 E CB -1.086 28.517 29.700 -0.163 0.000 0.756 208 E HN 0.295 nan 8.360 nan 0.000 0.477 209 I N 0.847 121.172 120.570 -0.409 0.000 2.353 209 I HA -0.171 4.409 4.170 0.684 0.000 0.248 209 I C 2.480 178.402 176.117 -0.325 0.000 1.119 209 I CA 0.758 61.791 61.300 -0.445 0.000 1.417 209 I CB -0.153 37.456 38.000 -0.652 0.000 1.078 209 I HN 0.007 nan 8.210 nan 0.000 0.421 210 I N 0.392 120.739 120.570 -0.371 0.000 2.353 210 I HA -0.226 4.354 4.170 0.684 0.000 0.248 210 I C 1.817 177.788 176.117 -0.243 0.000 1.119 210 I CA 1.298 62.363 61.300 -0.393 0.000 1.417 210 I CB -0.073 37.663 38.000 -0.441 0.000 1.078 210 I HN 0.143 nan 8.210 nan 0.000 0.421 211 L N 0.054 121.165 121.223 -0.186 0.000 2.627 211 L HA 0.141 4.891 4.340 0.684 0.000 0.232 211 L C 0.596 177.432 176.870 -0.057 0.000 1.150 211 L CA -0.108 54.665 54.840 -0.111 0.000 0.917 211 L CB -0.344 41.655 42.059 -0.101 0.000 1.104 211 L HN 0.107 nan 8.230 nan 0.000 0.445 212 S N 0.395 116.066 115.700 -0.048 0.000 3.524 212 S HA -0.194 4.686 4.470 0.684 0.000 0.377 212 S C 1.251 175.910 174.600 0.099 0.000 0.949 212 S CA 0.685 58.908 58.200 0.039 0.000 1.264 212 S CB -0.827 62.388 63.200 0.025 0.000 0.918 212 S HN 0.509 nan 8.310 nan 0.000 0.517 213 K N 0.343 120.803 120.400 0.100 0.000 2.365 213 K HA 0.338 5.068 4.320 0.684 0.000 0.195 213 K C 0.943 177.634 176.600 0.153 0.000 1.079 213 K CA 0.587 56.938 56.287 0.106 0.000 0.979 213 K CB 0.739 33.254 32.500 0.025 0.000 0.929 213 K HN 0.788 nan 8.250 nan 0.000 0.523 214 G N 1.769 110.626 108.800 0.095 0.000 3.338 214 G HA2 -0.179 4.192 3.960 0.684 0.000 0.686 214 G HA3 -0.179 4.192 3.960 0.684 0.000 0.686 214 G C -0.956 173.773 174.900 -0.285 0.000 1.053 214 G CA -0.434 44.438 45.100 -0.380 0.000 0.852 214 G HN 0.249 nan 8.290 nan 0.000 0.545 215 Y N 0.571 120.586 120.300 -0.475 0.000 2.677 215 Y HA 0.876 5.836 4.550 0.682 0.000 0.334 215 Y C -0.190 175.519 175.900 -0.317 0.000 1.154 215 Y CA -1.038 56.873 58.100 -0.314 0.000 1.070 215 Y CB 1.189 39.500 38.460 -0.249 0.000 1.294 215 Y HN 0.988 nan 8.280 nan 0.000 0.475 216 N N -0.503 118.175 118.700 -0.037 0.000 3.283 216 N HA 0.191 5.342 4.740 0.684 0.000 0.338 216 N C 0.144 175.601 175.510 -0.087 0.000 1.517 216 N CA -0.582 52.382 53.050 -0.143 0.000 0.733 216 N CB 0.676 39.065 38.487 -0.163 0.000 1.797 216 N HN 0.838 nan 8.380 nan 0.000 0.637 217 K N -1.334 118.922 120.400 -0.239 0.000 2.362 217 K HA -0.100 4.631 4.320 0.684 0.000 0.202 217 K C 1.322 177.744 176.600 -0.296 0.000 1.045 217 K CA 1.547 57.552 56.287 -0.470 0.000 0.936 217 K CB -0.578 31.349 32.500 -0.955 0.000 0.747 217 K HN 0.480 nan 8.250 nan 0.000 0.467 218 A N 1.988 124.798 122.820 -0.016 0.000 2.125 218 A HA -0.071 4.659 4.320 0.684 0.000 0.219 218 A C 2.327 180.041 177.584 0.217 0.000 1.156 218 A CA 1.388 53.560 52.037 0.226 0.000 0.671 218 A CB -0.631 18.491 19.000 0.204 0.000 0.794 218 A HN 0.353 nan 8.150 nan 0.000 0.459 219 V N -2.835 117.123 119.914 0.072 0.000 2.809 219 V HA -0.117 4.414 4.120 0.684 0.000 0.256 219 V C 1.583 177.761 176.094 0.141 0.000 1.080 219 V CA 2.069 64.401 62.300 0.052 0.000 1.102 219 V CB -0.592 31.143 31.823 -0.148 0.000 0.705 219 V HN 0.330 nan 8.190 nan 0.000 0.475 220 D N 0.066 120.465 120.400 -0.002 0.000 2.149 220 D HA -0.099 4.951 4.640 0.684 0.000 0.201 220 D C 1.820 178.258 176.300 0.230 0.000 0.972 220 D CA 1.644 55.596 54.000 -0.079 0.000 0.835 220 D CB -0.279 40.062 40.800 -0.765 0.000 0.966 220 D HN 0.699 nan 8.370 nan 0.000 0.476 221 W N 0.647 122.183 121.300 0.393 0.000 2.355 221 W HA -0.152 4.918 4.660 0.683 0.000 0.309 221 W C 2.432 179.200 176.519 0.415 0.000 1.206 221 W CA 0.074 57.674 57.345 0.426 0.000 1.284 221 W CB -0.443 29.224 29.460 0.346 0.000 1.145 221 W HN 0.095 nan 8.180 nan 0.000 0.502 222 W N 1.367 122.920 121.300 0.422 0.000 2.363 222 W HA -0.207 4.863 4.660 0.682 0.000 0.296 222 W C 1.986 178.690 176.519 0.307 0.000 1.212 222 W CA 2.296 59.819 57.345 0.298 0.000 1.260 222 W CB -0.913 28.660 29.460 0.187 0.000 1.131 222 W HN -0.088 nan 8.180 nan 0.000 0.530 223 A N 1.037 124.257 122.820 0.667 0.000 2.019 223 A HA -0.184 4.547 4.320 0.684 0.000 0.219 223 A C 1.963 179.862 177.584 0.526 0.000 1.164 223 A CA 1.611 54.026 52.037 0.630 0.000 0.644 223 A CB -1.050 18.310 19.000 0.600 0.000 0.805 223 A HN 0.327 nan 8.150 nan 0.000 0.449 224 L N 0.227 121.763 121.223 0.520 0.000 2.083 224 L HA -0.051 4.700 4.340 0.684 0.000 0.209 224 L C 2.319 179.372 176.870 0.304 0.000 1.083 224 L CA 2.285 57.392 54.840 0.445 0.000 0.752 224 L CB -1.111 41.309 42.059 0.602 0.000 0.899 224 L HN 0.285 nan 8.230 nan 0.000 0.433 225 G N -1.172 107.749 108.800 0.200 0.000 2.418 225 G HA2 -0.187 4.184 3.960 0.684 0.000 0.217 225 G HA3 -0.187 4.184 3.960 0.684 0.000 0.217 225 G C 1.505 176.396 174.900 -0.014 0.000 1.158 225 G CA 1.059 46.174 45.100 0.025 0.000 0.771 225 G HN 0.344 nan 8.290 nan 0.000 0.545 226 V N 0.649 120.510 119.914 -0.088 0.000 2.407 226 V HA -0.117 4.413 4.120 0.684 0.000 0.248 226 V C 2.649 178.761 176.094 0.030 0.000 1.055 226 V CA 1.528 63.702 62.300 -0.210 0.000 1.049 226 V CB -0.468 31.015 31.823 -0.568 0.000 0.662 226 V HN 0.334 nan 8.190 nan 0.000 0.455 227 L N -0.000 121.403 121.223 0.300 0.000 1.994 227 L HA -0.105 4.646 4.340 0.684 0.000 0.208 227 L C 2.202 179.225 176.870 0.255 0.000 1.071 227 L CA 1.907 56.985 54.840 0.397 0.000 0.745 227 L CB -0.467 41.817 42.059 0.375 0.000 0.892 227 L HN 0.182 nan 8.230 nan 0.000 0.431 228 I N -1.626 119.069 120.570 0.207 0.000 2.208 228 I HA -0.347 4.234 4.170 0.684 0.000 0.245 228 I C 2.377 178.543 176.117 0.081 0.000 1.097 228 I CA 1.620 62.998 61.300 0.129 0.000 1.363 228 I CB -0.457 37.553 38.000 0.015 0.000 1.051 228 I HN 0.376 nan 8.210 nan 0.000 0.413 229 Y N 1.606 121.895 120.300 -0.020 0.000 2.114 229 Y HA -0.319 4.640 4.550 0.682 0.000 0.284 229 Y C 2.559 178.468 175.900 0.016 0.000 1.143 229 Y CA 2.168 60.297 58.100 0.048 0.000 1.135 229 Y CB -0.446 38.001 38.460 -0.022 0.000 0.980 229 Y HN 0.205 nan 8.280 nan 0.000 0.499 230 E N -0.407 119.984 120.200 0.317 0.000 2.077 230 E HA -0.230 4.530 4.350 0.684 0.000 0.193 230 E C 2.220 178.831 176.600 0.018 0.000 0.989 230 E CA 1.575 58.075 56.400 0.167 0.000 0.800 230 E CB -0.230 29.569 29.700 0.166 0.000 0.746 230 E HN 0.553 nan 8.360 nan 0.000 0.452 231 M N 0.091 119.716 119.600 0.040 0.000 2.080 231 M HA -0.164 4.727 4.480 0.684 0.000 0.260 231 M C 2.377 178.615 176.300 -0.104 0.000 1.068 231 M CA 1.748 57.003 55.300 -0.075 0.000 1.109 231 M CB -0.127 32.596 32.600 0.205 0.000 1.342 231 M HN 0.233 nan 8.290 nan 0.000 0.405 232 A N -0.644 122.167 122.820 -0.015 0.000 2.072 232 A HA 0.251 4.981 4.320 0.684 0.000 0.216 232 A C 2.127 179.818 177.584 0.178 0.000 1.156 232 A CA 1.322 53.352 52.037 -0.012 0.000 0.701 232 A CB -0.426 18.371 19.000 -0.338 0.000 0.816 232 A HN 0.482 nan 8.150 nan 0.000 0.458 233 A N -2.333 120.521 122.820 0.056 0.000 2.063 233 A HA 0.444 5.174 4.320 0.684 0.000 0.211 233 A C 1.896 179.312 177.584 -0.280 0.000 1.177 233 A CA 1.234 53.160 52.037 -0.185 0.000 0.759 233 A CB -0.366 18.119 19.000 -0.857 0.000 0.857 233 A HN 1.695 nan 8.150 nan 0.000 0.468 234 G N -1.988 106.687 108.800 -0.208 0.000 2.241 234 G HA2 -0.280 4.091 3.960 0.684 0.000 0.244 234 G HA3 -0.280 4.091 3.960 0.684 0.000 0.244 234 G C 0.136 175.022 174.900 -0.023 0.000 0.998 234 G CA 0.732 45.759 45.100 -0.122 0.000 0.621 234 G HN 1.495 nan 8.290 nan 0.000 0.519 235 Y N -1.215 119.114 120.300 0.049 0.000 2.609 235 Y HA 0.835 5.797 4.550 0.687 0.000 0.342 235 Y C -2.904 173.099 175.900 0.171 0.000 1.058 235 Y CA -3.123 54.993 58.100 0.026 0.000 1.055 235 Y CB 0.792 39.213 38.460 -0.065 0.000 1.292 235 Y HN 0.069 nan 8.280 nan 0.000 0.476 236 P HA 0.256 nan 4.420 nan 0.000 0.279 236 P C -2.265 174.892 177.300 -0.238 0.000 1.252 236 P CA -2.052 61.056 63.100 0.014 0.000 0.811 236 P CB 1.088 32.824 31.700 0.060 0.000 1.035 237 P HA -0.043 nan 4.420 nan 0.000 0.222 237 P C -0.437 176.078 177.300 -1.309 0.000 1.147 237 P CA 1.481 63.536 63.100 -1.742 0.000 0.790 237 P CB -0.092 30.295 31.700 -2.188 0.000 0.780 238 F N 0.488 120.316 119.950 -0.203 0.000 2.671 238 F HA 0.443 5.380 4.527 0.683 0.000 0.332 238 F C -0.211 175.598 175.800 0.015 0.000 1.189 238 F CA -1.340 56.583 58.000 -0.129 0.000 0.988 238 F CB 0.970 39.927 39.000 -0.071 0.000 1.258 238 F HN -0.232 nan 8.300 nan 0.000 0.471 239 F N 0.984 120.981 119.950 0.078 0.000 2.626 239 F HA 1.026 5.963 4.527 0.684 0.000 0.311 239 F C -0.868 174.943 175.800 0.018 0.000 1.088 239 F CA -1.557 56.474 58.000 0.052 0.000 0.949 239 F CB 1.484 40.512 39.000 0.047 0.000 1.322 239 F HN 0.692 nan 8.300 nan 0.000 0.461 240 A N 1.336 124.333 122.820 0.295 0.000 2.467 240 A HA 0.469 5.199 4.320 0.684 0.000 0.301 240 A C -0.644 177.032 177.584 0.154 0.000 1.126 240 A CA -0.393 51.735 52.037 0.151 0.000 0.632 240 A CB 0.456 19.460 19.000 0.008 0.000 1.331 240 A HN 0.736 nan 8.150 nan 0.000 0.482 241 D N -0.095 120.353 120.400 0.081 0.000 2.240 241 D HA 0.050 5.101 4.640 0.684 0.000 0.206 241 D C -0.095 176.217 176.300 0.020 0.000 0.963 241 D CA 1.065 55.098 54.000 0.056 0.000 0.863 241 D CB 0.313 41.137 40.800 0.040 0.000 0.973 241 D HN 0.356 nan 8.370 nan 0.000 0.501 242 Q N -0.039 119.753 119.800 -0.014 0.000 2.266 242 Q HA 0.259 5.009 4.340 0.684 0.000 0.261 242 Q C -1.723 174.201 176.000 -0.126 0.000 0.985 242 Q CA -1.976 53.796 55.803 -0.053 0.000 0.873 242 Q CB 1.655 30.360 28.738 -0.057 0.000 1.306 242 Q HN -0.147 nan 8.270 nan 0.000 0.447 243 P HA -0.183 nan 4.420 nan 0.000 0.214 243 P C 1.503 178.329 177.300 -0.791 0.000 1.163 243 P CA 1.000 63.836 63.100 -0.441 0.000 0.889 243 P CB 0.106 31.620 31.700 -0.311 0.000 0.790 244 I N -0.760 119.530 120.570 -0.467 0.000 2.399 244 I HA -0.278 4.303 4.170 0.684 0.000 0.254 244 I C 2.091 178.082 176.117 -0.209 0.000 1.146 244 I CA 1.774 62.898 61.300 -0.293 0.000 1.412 244 I CB -1.488 36.471 38.000 -0.069 0.000 1.076 244 I HN 0.125 nan 8.210 nan 0.000 0.432 245 Q N -0.389 119.298 119.800 -0.188 0.000 2.187 245 Q HA -0.039 4.712 4.340 0.684 0.000 0.199 245 Q C 2.242 178.176 176.000 -0.109 0.000 0.957 245 Q CA 1.613 57.350 55.803 -0.110 0.000 0.857 245 Q CB -0.116 28.576 28.738 -0.077 0.000 0.929 245 Q HN 0.623 nan 8.270 nan 0.000 0.453 246 I N 0.052 120.519 120.570 -0.172 0.000 2.179 246 I HA -0.290 4.291 4.170 0.684 0.000 0.242 246 I C 1.698 177.794 176.117 -0.035 0.000 1.088 246 I CA 1.212 62.457 61.300 -0.093 0.000 1.357 246 I CB -0.281 37.662 38.000 -0.094 0.000 1.051 246 I HN 0.173 nan 8.210 nan 0.000 0.409 247 Y N 0.947 121.216 120.300 -0.051 0.000 2.293 247 Y HA -0.171 4.789 4.550 0.683 0.000 0.291 247 Y C 2.472 178.305 175.900 -0.113 0.000 1.137 247 Y CA 0.532 58.571 58.100 -0.100 0.000 1.202 247 Y CB -1.152 37.259 38.460 -0.081 0.000 0.990 247 Y HN 0.234 nan 8.280 nan 0.000 0.537 248 E N 0.514 120.745 120.200 0.052 0.000 2.038 248 E HA -0.207 4.554 4.350 0.684 0.000 0.195 248 E C 2.037 178.619 176.600 -0.029 0.000 1.000 248 E CA 1.656 58.058 56.400 0.002 0.000 0.803 248 E CB -0.129 29.564 29.700 -0.013 0.000 0.750 248 E HN 0.387 nan 8.360 nan 0.000 0.448 249 K N 0.038 120.419 120.400 -0.032 0.000 2.283 249 K HA -0.080 4.651 4.320 0.684 0.000 0.202 249 K C 2.040 178.549 176.600 -0.152 0.000 1.048 249 K CA 0.705 56.987 56.287 -0.007 0.000 0.948 249 K CB 0.028 32.580 32.500 0.086 0.000 0.742 249 K HN 0.193 nan 8.250 nan 0.000 0.458 250 I N 0.607 120.965 120.570 -0.352 0.000 2.277 250 I HA -0.209 4.372 4.170 0.684 0.000 0.243 250 I C 2.286 178.205 176.117 -0.330 0.000 1.094 250 I CA 0.787 61.674 61.300 -0.689 0.000 1.393 250 I CB -0.171 37.540 38.000 -0.483 0.000 1.078 250 I HN -0.044 nan 8.210 nan 0.000 0.417 251 V N -1.706 118.092 119.914 -0.194 0.000 2.809 251 V HA -0.142 4.389 4.120 0.684 0.000 0.256 251 V C 2.457 178.509 176.094 -0.071 0.000 1.080 251 V CA 1.704 63.923 62.300 -0.135 0.000 1.102 251 V CB -0.797 30.962 31.823 -0.106 0.000 0.705 251 V HN 0.497 nan 8.190 nan 0.000 0.475 252 S N 1.348 117.017 115.700 -0.052 0.000 2.442 252 S HA 0.101 4.981 4.470 0.684 0.000 0.236 252 S C 1.832 176.445 174.600 0.021 0.000 1.007 252 S CA 1.253 59.447 58.200 -0.011 0.000 0.965 252 S CB -1.027 62.172 63.200 -0.002 0.000 0.773 252 S HN 2.147 nan 8.310 nan 0.000 0.504 253 G N 1.410 110.239 108.800 0.047 0.000 2.246 253 G HA2 -0.243 4.128 3.960 0.684 0.000 0.273 253 G HA3 -0.243 4.128 3.960 0.684 0.000 0.273 253 G C -0.314 174.653 174.900 0.110 0.000 1.055 253 G CA 0.423 45.586 45.100 0.105 0.000 0.851 253 G HN 0.829 nan 8.290 nan 0.000 0.500 254 K N -0.998 119.479 120.400 0.128 0.000 2.427 254 K HA 0.747 5.477 4.320 0.684 0.000 0.252 254 K C -0.896 175.735 176.600 0.052 0.000 0.931 254 K CA -1.165 55.162 56.287 0.068 0.000 0.793 254 K CB 3.269 35.781 32.500 0.019 0.000 1.211 254 K HN 0.243 nan 8.250 nan 0.000 0.426 255 V N 2.084 121.920 119.914 -0.130 0.000 2.524 255 V HA 0.370 4.901 4.120 0.684 0.000 0.297 255 V C -0.439 175.312 176.094 -0.572 0.000 1.035 255 V CA -0.993 61.054 62.300 -0.421 0.000 0.867 255 V CB 1.337 32.795 31.823 -0.607 0.000 1.004 255 V HN 0.689 nan 8.190 nan 0.000 0.426 256 R N 3.546 123.774 120.500 -0.454 0.000 2.340 256 R HA 0.589 5.339 4.340 0.684 0.000 0.300 256 R C -1.183 174.810 176.300 -0.510 0.000 1.069 256 R CA -0.214 55.662 56.100 -0.374 0.000 0.984 256 R CB 0.950 31.134 30.300 -0.193 0.000 1.003 256 R HN 0.516 nan 8.270 nan 0.000 0.459 257 F N 2.654 122.496 119.950 -0.179 0.000 2.425 257 F HA 0.358 5.294 4.527 0.683 0.000 0.331 257 F C -1.459 174.013 175.800 -0.547 0.000 1.085 257 F CA -2.654 55.072 58.000 -0.457 0.000 1.028 257 F CB 0.396 39.168 39.000 -0.380 0.000 1.177 257 F HN 0.312 nan 8.300 nan 0.000 0.487 258 P HA 0.021 nan 4.420 nan 0.000 0.270 258 P C 0.576 177.638 177.300 -0.397 0.000 1.227 258 P CA 0.074 62.819 63.100 -0.592 0.000 0.788 258 P CB 0.537 31.638 31.700 -0.999 0.000 0.926 259 S N 0.607 116.193 115.700 -0.189 0.000 2.387 259 S HA -0.210 4.670 4.470 0.684 0.000 0.226 259 S C 1.600 176.189 174.600 -0.018 0.000 1.026 259 S CA 1.375 59.539 58.200 -0.061 0.000 0.972 259 S CB -1.453 61.754 63.200 0.011 0.000 0.814 259 S HN 0.700 nan 8.310 nan 0.000 0.477 260 H N -0.551 118.568 119.070 0.082 0.000 2.563 260 H HA 0.337 5.303 4.556 0.683 0.000 0.272 260 H C -0.189 175.257 175.328 0.198 0.000 1.005 260 H CA -0.326 55.794 56.048 0.120 0.000 1.171 260 H CB -0.823 29.003 29.762 0.107 0.000 1.351 260 H HN 0.295 nan 8.280 nan 0.000 0.602 261 F N 2.778 122.528 119.950 -0.334 0.000 2.504 261 F HA 0.123 5.062 4.527 0.686 0.000 0.369 261 F C 1.015 176.717 175.800 -0.164 0.000 1.082 261 F CA -0.722 57.115 58.000 -0.271 0.000 1.216 261 F CB 0.347 39.110 39.000 -0.395 0.000 1.108 261 F HN 0.313 nan 8.300 nan 0.000 0.554 262 S N 1.690 117.361 115.700 -0.049 0.000 2.584 262 S HA 0.067 4.948 4.470 0.684 0.000 0.270 262 S C 1.344 175.891 174.600 -0.089 0.000 1.346 262 S CA -0.113 58.068 58.200 -0.031 0.000 1.018 262 S CB 0.914 64.125 63.200 0.017 0.000 0.899 262 S HN 0.720 nan 8.310 nan 0.000 0.542 263 S N 0.748 116.419 115.700 -0.049 0.000 2.402 263 S HA -0.134 4.747 4.470 0.684 0.000 0.229 263 S C 1.155 175.706 174.600 -0.082 0.000 1.021 263 S CA 1.087 59.245 58.200 -0.069 0.000 0.974 263 S CB -0.764 62.420 63.200 -0.026 0.000 0.800 263 S HN 0.803 nan 8.310 nan 0.000 0.484 264 D N 1.326 121.718 120.400 -0.014 0.000 2.144 264 D HA -0.043 5.008 4.640 0.684 0.000 0.200 264 D C 1.942 178.173 176.300 -0.115 0.000 0.978 264 D CA 1.110 55.156 54.000 0.077 0.000 0.833 264 D CB -0.237 40.701 40.800 0.231 0.000 0.961 264 D HN 0.390 nan 8.370 nan 0.000 0.470 265 L N 1.724 122.711 121.223 -0.394 0.000 2.056 265 L HA -0.113 4.637 4.340 0.684 0.000 0.207 265 L C 1.986 178.405 176.870 -0.751 0.000 1.078 265 L CA 1.688 55.955 54.840 -0.956 0.000 0.749 265 L CB -0.324 41.088 42.059 -1.079 0.000 0.901 265 L HN -0.208 nan 8.230 nan 0.000 0.433 266 K N -0.552 119.472 120.400 -0.628 0.000 2.147 266 K HA -0.228 4.502 4.320 0.684 0.000 0.205 266 K C 1.766 178.017 176.600 -0.582 0.000 1.049 266 K CA 1.700 57.452 56.287 -0.892 0.000 0.936 266 K CB -0.271 31.753 32.500 -0.792 0.000 0.722 266 K HN 0.490 nan 8.250 nan 0.000 0.446 267 D N 0.514 120.718 120.400 -0.327 0.000 2.183 267 D HA -0.124 4.926 4.640 0.684 0.000 0.203 267 D C 1.786 177.956 176.300 -0.217 0.000 0.969 267 D CA 0.318 54.225 54.000 -0.155 0.000 0.842 267 D CB 0.175 40.988 40.800 0.023 0.000 0.957 267 D HN -0.023 nan 8.370 nan 0.000 0.484 268 L N 0.262 121.245 121.223 -0.401 0.000 2.027 268 L HA 0.020 4.770 4.340 0.684 0.000 0.206 268 L C 1.912 178.536 176.870 -0.410 0.000 1.074 268 L CA 1.499 55.985 54.840 -0.590 0.000 0.745 268 L CB -0.536 41.083 42.059 -0.733 0.000 0.898 268 L HN 0.179 nan 8.230 nan 0.000 0.433 269 L N -0.941 120.068 121.223 -0.356 0.000 2.141 269 L HA -0.163 4.588 4.340 0.684 0.000 0.209 269 L C 2.721 179.569 176.870 -0.037 0.000 1.094 269 L CA 1.029 55.782 54.840 -0.145 0.000 0.763 269 L CB -0.522 41.552 42.059 0.025 0.000 0.908 269 L HN 0.245 nan 8.230 nan 0.000 0.437 270 R N 0.155 120.621 120.500 -0.057 0.000 2.115 270 R HA -0.101 4.650 4.340 0.684 0.000 0.230 270 R C 1.752 178.002 176.300 -0.083 0.000 1.111 270 R CA 1.403 57.516 56.100 0.023 0.000 0.976 270 R CB -0.253 30.056 30.300 0.015 0.000 0.870 270 R HN 0.496 nan 8.270 nan 0.000 0.445 271 N N -0.211 118.324 118.700 -0.274 0.000 2.446 271 N HA 0.016 5.166 4.740 0.684 0.000 0.179 271 N C 1.408 176.746 175.510 -0.287 0.000 1.054 271 N CA 0.250 53.005 53.050 -0.492 0.000 0.905 271 N CB 0.321 37.943 38.487 -1.441 0.000 0.973 271 N HN 0.118 nan 8.380 nan 0.000 0.448 272 L N -0.004 121.124 121.223 -0.158 0.000 2.262 272 L HA 0.137 4.888 4.340 0.684 0.000 0.197 272 L C 0.816 177.710 176.870 0.040 0.000 1.073 272 L CA 0.510 55.360 54.840 0.017 0.000 0.800 272 L CB -0.010 42.059 42.059 0.017 0.000 0.987 272 L HN 0.130 nan 8.230 nan 0.000 0.470 273 L N 0.829 121.957 121.223 -0.158 0.000 2.862 273 L HA 0.103 4.854 4.340 0.684 0.000 0.240 273 L C 0.260 177.182 176.870 0.088 0.000 1.283 273 L CA -0.335 54.208 54.840 -0.494 0.000 1.117 273 L CB -0.707 40.927 42.059 -0.709 0.000 1.444 273 L HN 0.188 nan 8.230 nan 0.000 0.456 274 Q N 0.379 120.335 119.800 0.261 0.000 2.297 274 Q HA 0.089 4.840 4.340 0.684 0.000 0.267 274 Q C 0.711 176.956 176.000 0.409 0.000 1.006 274 Q CA 0.248 56.222 55.803 0.285 0.000 0.896 274 Q CB 1.608 30.465 28.738 0.197 0.000 1.186 274 Q HN 0.171 nan 8.270 nan 0.000 0.392 275 V N 2.698 122.795 119.914 0.304 0.000 2.323 275 V HA -0.112 4.418 4.120 0.684 0.000 0.244 275 V C 0.620 176.771 176.094 0.094 0.000 1.041 275 V CA 1.618 64.020 62.300 0.170 0.000 1.025 275 V CB -0.477 31.405 31.823 0.099 0.000 0.656 275 V HN 0.828 nan 8.190 nan 0.000 0.451 276 D N 0.433 120.895 120.400 0.103 0.000 2.348 276 D HA 0.062 5.112 4.640 0.684 0.000 0.259 276 D C 1.136 177.494 176.300 0.096 0.000 1.296 276 D CA 0.332 54.379 54.000 0.078 0.000 0.931 276 D CB 0.606 41.450 40.800 0.074 0.000 1.067 276 D HN 0.161 nan 8.370 nan 0.000 0.503 277 L N 2.720 123.987 121.223 0.074 0.000 2.189 277 L HA -0.240 4.511 4.340 0.684 0.000 0.214 277 L C 2.294 179.217 176.870 0.089 0.000 1.097 277 L CA 1.678 56.569 54.840 0.084 0.000 0.764 277 L CB -0.493 41.594 42.059 0.047 0.000 0.900 277 L HN 0.520 nan 8.230 nan 0.000 0.436 278 T N -3.806 110.792 114.554 0.073 0.000 3.085 278 T HA -0.083 4.678 4.350 0.684 0.000 0.263 278 T C 1.223 175.976 174.700 0.089 0.000 1.127 278 T CA 0.565 62.705 62.100 0.067 0.000 1.103 278 T CB -0.080 68.817 68.868 0.049 0.000 0.921 278 T HN 0.345 nan 8.240 nan 0.000 0.510 279 K N 0.417 120.886 120.400 0.116 0.000 2.564 279 K HA 0.303 5.034 4.320 0.684 0.000 0.205 279 K C 0.257 176.987 176.600 0.216 0.000 1.053 279 K CA -0.394 55.984 56.287 0.151 0.000 1.072 279 K CB 0.910 33.485 32.500 0.125 0.000 0.822 279 K HN 0.131 nan 8.250 nan 0.000 0.497 280 R N 1.319 121.954 120.500 0.225 0.000 2.338 280 R HA 0.253 5.003 4.340 0.684 0.000 0.317 280 R C -0.830 175.680 176.300 0.350 0.000 0.968 280 R CA -0.633 55.634 56.100 0.279 0.000 0.849 280 R CB 0.549 31.009 30.300 0.266 0.000 1.128 280 R HN -0.151 nan 8.270 nan 0.000 0.448 281 F N 2.297 122.272 119.950 0.043 0.000 2.553 281 F HA 0.170 5.106 4.527 0.681 0.000 0.356 281 F C 1.764 177.424 175.800 -0.234 0.000 1.142 281 F CA 1.376 59.333 58.000 -0.073 0.000 1.322 281 F CB 0.852 39.809 39.000 -0.070 0.000 1.126 281 F HN 0.919 nan 8.300 nan 0.000 0.599 282 G N 2.375 110.966 108.800 -0.349 0.000 2.383 282 G HA2 -0.398 3.973 3.960 0.684 0.000 0.229 282 G HA3 -0.398 3.973 3.960 0.684 0.000 0.229 282 G C 1.188 176.025 174.900 -0.105 0.000 1.089 282 G CA 0.480 45.149 45.100 -0.719 0.000 0.640 282 G HN 0.603 nan 8.290 nan 0.000 0.510 283 N N 0.610 119.341 118.700 0.051 0.000 2.336 283 N HA 0.324 5.475 4.740 0.684 0.000 0.189 283 N C 1.109 176.643 175.510 0.040 0.000 1.113 283 N CA 0.228 53.339 53.050 0.102 0.000 0.858 283 N CB -0.092 38.482 38.487 0.145 0.000 0.970 283 N HN 0.631 nan 8.380 nan 0.000 0.471 284 L N -0.979 120.238 121.223 -0.010 0.000 2.472 284 L HA 0.429 5.179 4.340 0.684 0.000 0.256 284 L C 1.880 178.720 176.870 -0.050 0.000 1.111 284 L CA -0.516 54.307 54.840 -0.029 0.000 0.800 284 L CB 0.211 42.233 42.059 -0.061 0.000 1.286 284 L HN -0.129 nan 8.230 nan 0.000 0.479 285 K N -0.100 120.271 120.400 -0.047 0.000 2.296 285 K HA -0.039 4.692 4.320 0.684 0.000 0.200 285 K C 1.307 177.871 176.600 -0.060 0.000 1.048 285 K CA 1.045 57.307 56.287 -0.042 0.000 0.966 285 K CB -0.835 31.647 32.500 -0.030 0.000 0.754 285 K HN 0.671 nan 8.250 nan 0.000 0.466 286 N N -0.128 118.515 118.700 -0.094 0.000 2.331 286 N HA 0.057 5.208 4.740 0.684 0.000 0.180 286 N C 1.374 176.812 175.510 -0.120 0.000 1.019 286 N CA 1.133 54.116 53.050 -0.111 0.000 0.881 286 N CB 0.296 38.692 38.487 -0.152 0.000 0.972 286 N HN 0.649 nan 8.380 nan 0.000 0.435 287 G N 0.585 109.307 108.800 -0.130 0.000 2.481 287 G HA2 -0.313 4.058 3.960 0.684 0.000 0.230 287 G HA3 -0.313 4.058 3.960 0.684 0.000 0.230 287 G C 0.627 175.409 174.900 -0.197 0.000 1.210 287 G CA 0.012 45.047 45.100 -0.109 0.000 0.936 287 G HN 0.166 nan 8.290 nan 0.000 0.583 288 V N 1.589 121.407 119.914 -0.160 0.000 2.913 288 V HA -0.054 4.477 4.120 0.684 0.000 0.260 288 V C 2.243 178.141 176.094 -0.326 0.000 1.098 288 V CA 2.911 65.045 62.300 -0.277 0.000 1.121 288 V CB -0.952 30.824 31.823 -0.079 0.000 0.714 288 V HN 0.598 nan 8.190 nan 0.000 0.487 289 N N -0.087 118.459 118.700 -0.257 0.000 2.459 289 N HA -0.112 5.039 4.740 0.684 0.000 0.181 289 N C 1.092 176.470 175.510 -0.221 0.000 1.046 289 N CA 0.990 53.896 53.050 -0.239 0.000 0.904 289 N CB -0.117 38.265 38.487 -0.176 0.000 0.964 289 N HN 0.444 nan 8.380 nan 0.000 0.444 290 D N 0.642 120.846 120.400 -0.326 0.000 2.351 290 D HA -0.062 4.988 4.640 0.684 0.000 0.216 290 D C 1.552 177.709 176.300 -0.239 0.000 0.968 290 D CA 0.753 54.461 54.000 -0.487 0.000 0.899 290 D CB 0.115 40.278 40.800 -1.062 0.000 0.907 290 D HN 0.452 nan 8.370 nan 0.000 0.514 291 I N -0.191 120.308 120.570 -0.118 0.000 2.810 291 I HA -0.050 4.531 4.170 0.684 0.000 0.262 291 I C 2.158 178.346 176.117 0.119 0.000 1.131 291 I CA 0.158 61.527 61.300 0.114 0.000 1.453 291 I CB 0.070 38.015 38.000 -0.091 0.000 1.161 291 I HN -0.204 nan 8.210 nan 0.000 0.444 292 K N 1.164 121.468 120.400 -0.160 0.000 2.057 292 K HA -0.075 4.656 4.320 0.684 0.000 0.207 292 K C 1.123 177.893 176.600 0.283 0.000 1.049 292 K CA 1.189 57.355 56.287 -0.201 0.000 0.931 292 K CB -0.209 31.840 32.500 -0.752 0.000 0.714 292 K HN 0.287 nan 8.250 nan 0.000 0.440 293 N N 0.591 119.392 118.700 0.168 0.000 2.322 293 N HA -0.068 5.082 4.740 0.684 0.000 0.194 293 N C 0.161 175.829 175.510 0.264 0.000 1.126 293 N CA 0.210 53.381 53.050 0.202 0.000 0.845 293 N CB -0.049 38.484 38.487 0.077 0.000 0.976 293 N HN 0.246 nan 8.380 nan 0.000 0.475 294 H N 1.081 120.337 119.070 0.310 0.000 2.707 294 H HA 0.017 4.984 4.556 0.685 0.000 0.359 294 H C 1.026 176.554 175.328 0.334 0.000 1.113 294 H CA 0.431 56.690 56.048 0.352 0.000 1.422 294 H CB 1.444 31.499 29.762 0.489 0.000 1.443 294 H HN -0.209 nan 8.280 nan 0.000 0.591 295 K N 3.575 123.996 120.400 0.036 0.000 2.152 295 K HA -0.194 4.537 4.320 0.684 0.000 0.206 295 K C 1.835 178.626 176.600 0.319 0.000 1.048 295 K CA 1.561 57.929 56.287 0.135 0.000 0.933 295 K CB -0.706 31.786 32.500 -0.014 0.000 0.721 295 K HN 0.747 nan 8.250 nan 0.000 0.447 296 W N -0.345 121.178 121.300 0.371 0.000 2.392 296 W HA 0.046 5.113 4.660 0.679 0.000 0.279 296 W C 0.984 177.433 176.519 -0.116 0.000 1.225 296 W CA 0.961 58.327 57.345 0.035 0.000 1.233 296 W CB -0.117 29.256 29.460 -0.144 0.000 1.122 296 W HN 0.218 nan 8.180 nan 0.000 0.561 297 F N -0.071 119.989 119.950 0.183 0.000 2.668 297 F HA 0.311 5.246 4.527 0.679 0.000 0.297 297 F C 1.915 177.693 175.800 -0.037 0.000 1.124 297 F CA 0.360 58.341 58.000 -0.032 0.000 1.353 297 F CB -0.828 38.303 39.000 0.218 0.000 0.992 297 F HN -0.077 nan 8.300 nan 0.000 0.524 298 A N 0.022 122.911 122.820 0.115 0.000 1.933 298 A HA -0.196 4.535 4.320 0.684 0.000 0.218 298 A C 2.365 179.938 177.584 -0.017 0.000 1.175 298 A CA 2.258 54.338 52.037 0.071 0.000 0.628 298 A CB -1.105 17.925 19.000 0.049 0.000 0.814 298 A HN 0.391 nan 8.150 nan 0.000 0.444 299 T N -3.253 111.241 114.554 -0.099 0.000 3.085 299 T HA 0.047 4.807 4.350 0.684 0.000 0.263 299 T C 0.754 175.352 174.700 -0.169 0.000 1.127 299 T CA 1.059 63.080 62.100 -0.132 0.000 1.103 299 T CB -0.646 68.121 68.868 -0.170 0.000 0.921 299 T HN 0.211 nan 8.240 nan 0.000 0.510 300 T N 3.360 117.780 114.554 -0.223 0.000 2.794 300 T HA 0.226 4.987 4.350 0.684 0.000 0.296 300 T C -0.485 173.935 174.700 -0.467 0.000 0.949 300 T CA -0.360 61.497 62.100 -0.405 0.000 1.101 300 T CB 0.908 69.416 68.868 -0.601 0.000 0.905 300 T HN 0.222 nan 8.240 nan 0.000 0.516 301 D N 2.664 122.863 120.400 -0.336 0.000 2.485 301 D HA 0.145 5.195 4.640 0.684 0.000 0.229 301 D C 0.376 176.601 176.300 -0.126 0.000 1.101 301 D CA -0.777 53.127 54.000 -0.160 0.000 0.906 301 D CB 0.257 41.025 40.800 -0.053 0.000 1.019 301 D HN 0.605 nan 8.370 nan 0.000 0.516 302 W N 2.293 123.620 121.300 0.045 0.000 2.331 302 W HA -0.209 4.851 4.660 0.666 0.000 0.291 302 W C 2.355 178.920 176.519 0.076 0.000 1.214 302 W CA 0.339 57.714 57.345 0.050 0.000 1.228 302 W CB -0.368 29.101 29.460 0.013 0.000 1.135 302 W HN 0.316 nan 8.180 nan 0.000 0.537 303 I N -0.180 120.540 120.570 0.251 0.000 2.353 303 I HA -0.110 4.471 4.170 0.684 0.000 0.248 303 I C 2.485 178.706 176.117 0.174 0.000 1.119 303 I CA 1.045 62.447 61.300 0.168 0.000 1.417 303 I CB -1.937 36.118 38.000 0.092 0.000 1.078 303 I HN 0.214 nan 8.210 nan 0.000 0.421 304 A N 0.627 123.525 122.820 0.131 0.000 1.930 304 A HA -0.102 4.629 4.320 0.684 0.000 0.217 304 A C 2.254 179.938 177.584 0.167 0.000 1.175 304 A CA 1.351 53.457 52.037 0.115 0.000 0.627 304 A CB -0.523 18.522 19.000 0.074 0.000 0.815 304 A HN 0.435 nan 8.150 nan 0.000 0.443 305 I N -1.432 119.250 120.570 0.187 0.000 2.127 305 I HA -0.254 4.327 4.170 0.684 0.000 0.241 305 I C 2.432 178.756 176.117 0.345 0.000 1.075 305 I CA 1.819 63.275 61.300 0.260 0.000 1.334 305 I CB -1.563 36.526 38.000 0.150 0.000 1.040 305 I HN 0.573 nan 8.210 nan 0.000 0.405 306 Y N 1.898 122.307 120.300 0.182 0.000 2.241 306 Y HA -0.273 4.703 4.550 0.711 0.000 0.286 306 Y C 2.582 178.392 175.900 -0.151 0.000 1.166 306 Y CA 1.845 59.940 58.100 -0.007 0.000 1.203 306 Y CB -0.210 38.185 38.460 -0.109 0.000 0.977 306 Y HN 0.290 nan 8.280 nan 0.000 0.529 307 Q N -0.374 119.405 119.800 -0.034 0.000 2.424 307 Q HA 0.086 4.837 4.340 0.684 0.000 0.204 307 Q C 0.226 176.107 176.000 -0.199 0.000 0.933 307 Q CA 0.452 56.193 55.803 -0.104 0.000 0.929 307 Q CB 0.332 29.096 28.738 0.042 0.000 1.037 307 Q HN 0.409 nan 8.270 nan 0.000 0.511 308 R N -1.072 119.308 120.500 -0.200 0.000 3.854 308 R HA -0.189 4.562 4.340 0.684 0.000 0.352 308 R C 0.494 176.740 176.300 -0.089 0.000 1.156 308 R CA 0.784 56.635 56.100 -0.415 0.000 0.917 308 R CB -1.672 28.281 30.300 -0.577 0.000 1.471 308 R HN 0.166 nan 8.270 nan 0.000 0.521 309 K N 0.633 121.066 120.400 0.055 0.000 2.305 309 K HA 0.113 4.844 4.320 0.684 0.000 0.199 309 K C 0.892 177.569 176.600 0.129 0.000 1.047 309 K CA 0.708 57.037 56.287 0.071 0.000 0.976 309 K CB 0.467 32.994 32.500 0.045 0.000 0.765 309 K HN -0.047 nan 8.250 nan 0.000 0.474 310 V N 2.219 122.283 119.914 0.251 0.000 2.732 310 V HA 0.030 4.560 4.120 0.684 0.000 0.297 310 V C 0.237 176.408 176.094 0.128 0.000 1.060 310 V CA -0.374 62.036 62.300 0.185 0.000 1.038 310 V CB 1.309 33.279 31.823 0.244 0.000 1.003 310 V HN 0.153 nan 8.190 nan 0.000 0.481 311 E N 2.452 122.605 120.200 -0.078 0.000 2.166 311 E HA 0.432 5.193 4.350 0.684 0.000 0.279 311 E C 0.220 176.518 176.600 -0.504 0.000 1.095 311 E CA -0.290 55.996 56.400 -0.191 0.000 0.888 311 E CB 0.919 30.501 29.700 -0.198 0.000 1.041 311 E HN 0.862 nan 8.360 nan 0.000 0.414 312 A N 5.664 128.137 122.820 -0.578 0.000 2.520 312 A HA 0.064 4.795 4.320 0.684 0.000 0.235 312 A C -1.311 175.800 177.584 -0.790 0.000 1.065 312 A CA -0.910 50.498 52.037 -1.049 0.000 0.764 312 A CB -0.002 18.680 19.000 -0.530 0.000 1.002 312 A HN 0.554 nan 8.150 nan 0.000 0.502 313 P HA 0.082 nan 4.420 nan 0.000 0.241 313 P C -0.291 176.716 177.300 -0.488 0.000 1.191 313 P CA 0.892 63.552 63.100 -0.733 0.000 0.771 313 P CB -0.012 31.068 31.700 -1.033 0.000 0.929 314 F N 0.325 119.938 119.950 -0.560 0.000 2.605 314 F HA 0.478 5.409 4.527 0.674 0.000 0.320 314 F C -1.631 174.039 175.800 -0.217 0.000 1.159 314 F CA -1.255 56.547 58.000 -0.330 0.000 0.999 314 F CB 1.241 40.084 39.000 -0.262 0.000 1.258 314 F HN -0.433 nan 8.300 nan 0.000 0.464 315 I N 7.870 128.064 120.570 -0.627 0.000 2.355 315 I HA 0.434 5.014 4.170 0.684 0.000 0.288 315 I C -2.120 173.603 176.117 -0.657 0.000 0.999 315 I CA -2.226 58.820 61.300 -0.424 0.000 1.163 315 I CB 1.230 39.077 38.000 -0.256 0.000 1.316 315 I HN 0.414 nan 8.210 nan 0.000 0.454 316 P HA 0.056 nan 4.420 nan 0.000 0.267 316 P C -0.511 176.743 177.300 -0.077 0.000 1.201 316 P CA -0.304 62.710 63.100 -0.145 0.000 0.775 316 P CB 0.431 32.216 31.700 0.143 0.000 0.854 317 K N 1.494 121.895 120.400 0.003 0.000 2.382 317 K HA 0.231 4.961 4.320 0.684 0.000 0.275 317 K C -0.485 176.235 176.600 0.199 0.000 1.009 317 K CA 0.451 56.780 56.287 0.070 0.000 0.970 317 K CB 0.124 32.664 32.500 0.067 0.000 0.934 317 K HN 0.444 nan 8.250 nan 0.000 0.479 318 F N 2.543 122.498 119.950 0.009 0.000 3.228 318 F HA 0.153 5.094 4.527 0.690 0.000 0.385 318 F C 0.354 176.172 175.800 0.030 0.000 1.247 318 F CA -0.504 57.516 58.000 0.032 0.000 1.211 318 F CB 0.809 39.823 39.000 0.024 0.000 1.719 318 F HN 0.441 nan 8.300 nan 0.000 0.630 319 K N 3.619 123.859 120.400 -0.266 0.000 2.522 319 K HA 0.517 5.248 4.320 0.684 0.000 0.194 319 K C 0.550 176.889 176.600 -0.435 0.000 1.026 319 K CA 0.760 56.900 56.287 -0.245 0.000 1.119 319 K CB -0.237 32.190 32.500 -0.121 0.000 0.856 319 K HN 0.933 nan 8.250 nan 0.000 0.513 320 G N 1.046 109.221 108.800 -1.041 0.000 2.371 320 G HA2 -0.109 4.261 3.960 0.684 0.000 0.663 320 G HA3 -0.109 4.261 3.960 0.684 0.000 0.663 320 G C -3.125 171.347 174.900 -0.712 0.000 1.311 320 G CA -1.161 43.451 45.100 -0.814 0.000 0.985 320 G HN -0.022 nan 8.290 nan 0.000 0.566 321 P HA 0.421 nan 4.420 nan 0.000 0.271 321 P C 1.000 178.136 177.300 -0.273 0.000 1.216 321 P CA 1.623 64.683 63.100 -0.067 0.000 0.771 321 P CB 0.977 32.763 31.700 0.143 0.000 0.864 322 G N 1.762 110.236 108.800 -0.544 0.000 2.143 322 G HA2 -0.230 4.140 3.960 0.684 0.000 0.248 322 G HA3 -0.230 4.140 3.960 0.684 0.000 0.248 322 G C -0.066 174.702 174.900 -0.219 0.000 0.991 322 G CA 0.243 44.954 45.100 -0.649 0.000 0.689 322 G HN 0.749 nan 8.290 nan 0.000 0.522 323 D N 0.278 120.622 120.400 -0.094 0.000 2.308 323 D HA 0.537 5.587 4.640 0.684 0.000 0.251 323 D C 1.478 177.888 176.300 0.184 0.000 1.127 323 D CA 0.552 54.545 54.000 -0.010 0.000 0.876 323 D CB 0.835 41.561 40.800 -0.123 0.000 1.176 323 D HN 0.286 nan 8.370 nan 0.000 0.446 324 T N -0.549 114.117 114.554 0.187 0.000 3.182 324 T HA 0.080 4.841 4.350 0.684 0.000 0.277 324 T C 1.435 176.323 174.700 0.314 0.000 1.013 324 T CA 0.154 62.453 62.100 0.332 0.000 0.900 324 T CB -0.346 68.657 68.868 0.225 0.000 1.098 324 T HN 0.284 nan 8.240 nan 0.000 0.543 325 S N 1.697 117.516 115.700 0.198 0.000 2.481 325 S HA -0.019 4.862 4.470 0.684 0.000 0.231 325 S C 1.413 176.072 174.600 0.099 0.000 0.996 325 S CA 0.214 58.491 58.200 0.129 0.000 0.942 325 S CB -0.540 62.708 63.200 0.080 0.000 0.768 325 S HN 0.401 nan 8.310 nan 0.000 0.520 326 N N 0.727 119.474 118.700 0.077 0.000 2.314 326 N HA 0.349 5.500 4.740 0.684 0.000 0.200 326 N C -1.150 174.083 175.510 -0.462 0.000 1.135 326 N CA 0.184 53.153 53.050 -0.135 0.000 0.835 326 N CB -0.070 38.329 38.487 -0.147 0.000 0.989 326 N HN 0.415 nan 8.380 nan 0.000 0.478 327 F N -0.371 119.660 119.950 0.135 0.000 2.613 327 F HA 0.321 5.251 4.527 0.672 0.000 0.314 327 F C 0.579 176.450 175.800 0.119 0.000 1.075 327 F CA -1.196 56.900 58.000 0.159 0.000 0.945 327 F CB 1.192 40.329 39.000 0.229 0.000 1.310 327 F HN -0.261 nan 8.300 nan 0.000 0.467 328 D N 0.564 121.149 120.400 0.308 0.000 2.384 328 D HA 0.171 5.222 4.640 0.684 0.000 0.244 328 D C -0.717 175.567 176.300 -0.028 0.000 1.251 328 D CA 0.135 54.136 54.000 0.002 0.000 0.961 328 D CB 0.555 41.174 40.800 -0.303 0.000 1.116 328 D HN 0.331 nan 8.370 nan 0.000 0.484 329 D N -0.527 119.752 120.400 -0.201 0.000 2.268 329 D HA 0.419 5.470 4.640 0.684 0.000 0.249 329 D C -0.550 175.539 176.300 -0.351 0.000 1.008 329 D CA -0.057 53.880 54.000 -0.105 0.000 0.939 329 D CB 0.964 41.746 40.800 -0.030 0.000 1.170 329 D HN 0.271 nan 8.370 nan 0.000 0.468 330 Y N -0.535 119.799 120.300 0.057 0.000 2.571 330 Y HA 0.174 5.133 4.550 0.683 0.000 0.341 330 Y C -0.109 175.813 175.900 0.036 0.000 1.076 330 Y CA -1.118 57.010 58.100 0.046 0.000 1.029 330 Y CB 1.622 40.109 38.460 0.046 0.000 1.308 330 Y HN 0.094 nan 8.280 nan 0.000 0.461 331 E N 2.470 122.788 120.200 0.197 0.000 2.220 331 E HA 0.094 4.855 4.350 0.684 0.000 0.272 331 E C -0.731 175.929 176.600 0.100 0.000 1.099 331 E CA -0.061 56.406 56.400 0.112 0.000 0.907 331 E CB 0.315 30.066 29.700 0.085 0.000 1.022 331 E HN 0.264 nan 8.360 nan 0.000 0.428 332 E N 3.328 123.577 120.200 0.082 0.000 2.404 332 E HA 0.144 4.905 4.350 0.684 0.000 0.261 332 E C -0.251 176.378 176.600 0.049 0.000 1.074 332 E CA 0.267 56.707 56.400 0.066 0.000 0.917 332 E CB 0.988 30.724 29.700 0.060 0.000 0.965 332 E HN 0.543 nan 8.360 nan 0.000 0.433 333 E N 0.901 121.126 120.200 0.041 0.000 2.363 333 E HA 0.118 4.879 4.350 0.684 0.000 0.281 333 E C -1.115 175.504 176.600 0.031 0.000 0.953 333 E CA -0.531 55.888 56.400 0.032 0.000 0.778 333 E CB 1.476 31.191 29.700 0.025 0.000 1.220 333 E HN 0.184 nan 8.360 nan 0.000 0.431 334 E N 2.398 122.616 120.200 0.030 0.000 2.354 334 E HA 0.156 4.916 4.350 0.684 0.000 0.269 334 E C 0.012 176.634 176.600 0.035 0.000 1.036 334 E CA -0.305 56.116 56.400 0.034 0.000 0.876 334 E CB 0.608 30.327 29.700 0.033 0.000 1.009 334 E HN 0.349 nan 8.360 nan 0.000 0.416 335 I N 2.914 123.513 120.570 0.049 0.000 2.452 335 I HA 0.115 4.695 4.170 0.684 0.000 0.287 335 I C 0.893 177.045 176.117 0.057 0.000 1.079 335 I CA 0.255 61.593 61.300 0.063 0.000 1.387 335 I CB -0.318 37.746 38.000 0.107 0.000 1.404 335 I HN 0.184 nan 8.210 nan 0.000 0.522 336 R N 5.665 126.190 120.500 0.043 0.000 2.437 336 R HA 0.691 5.441 4.340 0.684 0.000 0.310 336 R C -1.092 175.232 176.300 0.040 0.000 0.955 336 R CA -0.430 55.693 56.100 0.038 0.000 0.851 336 R CB 1.722 32.035 30.300 0.023 0.000 1.161 336 R HN 0.454 nan 8.270 nan 0.000 0.446 340 N N 2.139 120.853 118.700 0.024 0.000 2.443 340 N HA 0.432 5.582 4.740 0.684 0.000 0.295 340 N C -0.560 174.965 175.510 0.024 0.000 1.076 340 N CA -0.410 52.654 53.050 0.023 0.000 0.919 340 N CB 2.005 40.503 38.487 0.019 0.000 1.176 340 N HN 0.601 nan 8.380 nan 0.000 0.487 341 E N 1.395 121.612 120.200 0.028 0.000 2.366 341 E HA 0.012 4.773 4.350 0.684 0.000 0.266 341 E C -0.636 175.981 176.600 0.029 0.000 1.015 341 E CA -0.058 56.361 56.400 0.031 0.000 0.906 341 E CB 0.476 30.199 29.700 0.038 0.000 0.979 341 E HN 0.186 nan 8.360 nan 0.000 0.443 342 K N 2.885 123.300 120.400 0.024 0.000 2.221 342 K HA 0.262 4.992 4.320 0.684 0.000 0.258 342 K C -0.232 176.408 176.600 0.067 0.000 0.944 342 K CA -0.673 55.634 56.287 0.032 0.000 0.823 342 K CB 1.479 33.987 32.500 0.012 0.000 1.113 342 K HN 0.736 nan 8.250 nan 0.000 0.431 343 C N 1.909 121.267 119.300 0.098 0.000 4.454 343 C HA -0.121 4.750 4.460 0.684 0.000 0.301 343 C C 1.793 176.902 174.990 0.198 0.000 1.366 343 C CA 0.707 59.829 59.018 0.174 0.000 2.016 343 C CB -2.264 25.679 27.740 0.338 0.000 1.253 343 C HN 1.092 nan 8.230 nan 0.000 0.770 344 G N 0.336 109.203 108.800 0.112 0.000 2.396 344 G HA2 0.150 4.521 3.960 0.684 0.000 0.214 344 G HA3 0.150 4.521 3.960 0.684 0.000 0.214 344 G C 1.542 176.487 174.900 0.076 0.000 1.166 344 G CA 1.607 46.768 45.100 0.103 0.000 0.793 344 G HN 0.971 nan 8.290 nan 0.000 0.533 345 K N 0.915 121.337 120.400 0.037 0.000 2.044 345 K HA -0.124 4.607 4.320 0.684 0.000 0.210 345 K C 2.216 178.790 176.600 -0.044 0.000 1.049 345 K CA 2.172 58.460 56.287 0.001 0.000 0.927 345 K CB -0.758 31.735 32.500 -0.011 0.000 0.713 345 K HN 0.473 nan 8.250 nan 0.000 0.443 346 E N -1.026 119.116 120.200 -0.097 0.000 2.107 346 E HA 0.074 4.835 4.350 0.684 0.000 0.191 346 E C 0.989 177.319 176.600 -0.450 0.000 0.982 346 E CA 1.127 57.340 56.400 -0.312 0.000 0.809 346 E CB -0.001 29.416 29.700 -0.473 0.000 0.756 346 E HN 0.644 nan 8.360 nan 0.000 0.459 347 F N -0.198 119.752 119.950 -0.001 0.000 2.750 347 F HA 0.274 5.212 4.527 0.683 0.000 0.297 347 F C 1.769 177.603 175.800 0.057 0.000 1.138 347 F CA -0.264 57.742 58.000 0.011 0.000 1.346 347 F CB 0.332 39.291 39.000 -0.069 0.000 0.965 347 F HN -0.095 nan 8.300 nan 0.000 0.514 348 S N 0.937 116.714 115.700 0.129 0.000 2.370 348 S HA -0.247 4.634 4.470 0.684 0.000 0.226 348 S C 2.157 176.832 174.600 0.125 0.000 1.033 348 S CA 2.106 60.372 58.200 0.110 0.000 1.011 348 S CB -0.186 63.042 63.200 0.048 0.000 0.852 348 S HN 0.689 nan 8.310 nan 0.000 0.457 349 E N -0.886 119.378 120.200 0.107 0.000 2.481 349 E HA 0.025 4.786 4.350 0.684 0.000 0.195 349 E C 0.674 177.338 176.600 0.107 0.000 1.047 349 E CA -0.277 56.163 56.400 0.067 0.000 0.867 349 E CB -0.197 29.505 29.700 0.003 0.000 0.858 349 E HN 0.529 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.983 119.950 0.056 0.000 2.286 350 F HA 0.000 4.937 4.527 0.684 0.000 0.279 350 F CA 0.000 58.034 58.000 0.057 0.000 1.383 350 F CB 0.000 39.056 39.000 0.094 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574