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 2gnf_1_A DATA FIRST_RESID 10 DATA SEQUENCE SEQESVKEFL AKAKEDFLKK WENPAQNTAH LDQFERIKTI GTGSFGRVML DATA SEQUENCE VKHMETGNHY AMKILDKQKV VKLKQIEHTL NEKRILQAVN FPFLVKLEFS DATA SEQUENCE FKDNSNLYMV MEYMPGGDMF SHLRRIGRFS EPHARFYAAQ IVLTFEYLHS DATA SEQUENCE LDLIYRDLKP ENLLIDQQGY IKVADFGFAK RVKGRTWXLC GTPEYLAPEI DATA SEQUENCE ILSKGYNKAV DWWALGVLIY EMAAGYPPFF ADQPIQIYEK IVSGKVRFPS DATA SEQUENCE HFSSDLKDLL RNLLQVDLTK RFGNLKNGVN DIKNHKWFAT TDWIAIYQRK DATA SEQUENCE VEAPFIPKFK GPGDTSNFDD YEEEEIRVXI NEKCGKEFSE F 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 0.004 0.000 1.055 10 S CA 0.000 58.202 58.200 0.004 0.000 1.107 10 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 11 E N 0.752 120.953 120.200 0.002 0.000 2.285 11 E HA -0.026 4.327 4.350 0.006 0.000 0.194 11 E C 1.351 177.940 176.600 -0.018 0.000 0.997 11 E CA 0.800 57.199 56.400 -0.001 0.000 0.845 11 E CB 0.027 29.732 29.700 0.008 0.000 0.782 11 E HN 0.619 nan 8.360 nan 0.000 0.491 12 Q N -0.026 119.761 119.800 -0.022 0.000 2.230 12 Q HA -0.099 4.244 4.340 0.006 0.000 0.202 12 Q C 1.672 177.665 176.000 -0.012 0.000 0.963 12 Q CA 0.765 56.550 55.803 -0.030 0.000 0.866 12 Q CB 0.222 28.939 28.738 -0.034 0.000 0.931 12 Q HN 0.148 nan 8.270 nan 0.000 0.452 13 E N -0.009 120.190 120.200 -0.002 0.000 2.299 13 E HA -0.032 4.322 4.350 0.006 0.000 0.193 13 E C 1.658 178.271 176.600 0.022 0.000 0.998 13 E CA 0.433 56.838 56.400 0.009 0.000 0.851 13 E CB 0.134 29.839 29.700 0.008 0.000 0.795 13 E HN 0.077 nan 8.360 nan 0.000 0.492 14 S N -0.171 115.541 115.700 0.021 0.000 2.528 14 S HA 0.014 4.487 4.470 0.006 0.000 0.219 14 S C 1.789 176.429 174.600 0.068 0.000 0.985 14 S CA 0.104 58.327 58.200 0.038 0.000 0.914 14 S CB 0.278 63.492 63.200 0.023 0.000 0.776 14 S HN -0.014 nan 8.310 nan 0.000 0.526 15 V N 0.967 120.915 119.914 0.056 0.000 2.436 15 V HA 0.105 4.229 4.120 0.006 0.000 0.240 15 V C 2.318 178.482 176.094 0.116 0.000 1.040 15 V CA 1.177 63.513 62.300 0.059 0.000 1.052 15 V CB -0.329 31.485 31.823 -0.015 0.000 0.707 15 V HN 0.213 nan 8.190 nan 0.000 0.469 16 K N 0.406 120.845 120.400 0.064 0.000 2.097 16 K HA -0.156 4.168 4.320 0.006 0.000 0.206 16 K C 2.058 178.695 176.600 0.060 0.000 1.049 16 K CA 1.436 57.754 56.287 0.050 0.000 0.933 16 K CB -0.293 32.221 32.500 0.022 0.000 0.717 16 K HN 0.545 nan 8.250 nan 0.000 0.442 17 E N -0.901 119.341 120.200 0.071 0.000 2.072 17 E HA -0.162 4.191 4.350 0.006 0.000 0.191 17 E C 1.796 178.440 176.600 0.073 0.000 0.985 17 E CA 0.722 57.158 56.400 0.060 0.000 0.801 17 E CB -0.163 29.573 29.700 0.060 0.000 0.750 17 E HN 0.246 nan 8.360 nan 0.000 0.452 18 F N 1.304 121.251 119.950 -0.006 0.000 2.069 18 F HA -0.215 4.317 4.527 0.007 0.000 0.298 18 F C 1.885 177.707 175.800 0.036 0.000 1.113 18 F CA 1.566 59.567 58.000 0.002 0.000 1.214 18 F CB -0.176 38.801 39.000 -0.038 0.000 0.978 18 F HN 0.008 nan 8.300 nan 0.000 0.474 19 L N -0.375 120.926 121.223 0.130 0.000 2.141 19 L HA -0.157 4.187 4.340 0.006 0.000 0.209 19 L C 2.753 179.585 176.870 -0.063 0.000 1.094 19 L CA 0.942 55.808 54.840 0.044 0.000 0.763 19 L CB -1.150 40.966 42.059 0.095 0.000 0.908 19 L HN 0.266 nan 8.230 nan 0.000 0.437 20 A N 0.727 123.521 122.820 -0.042 0.000 1.877 20 A HA -0.237 4.087 4.320 0.006 0.000 0.216 20 A C 2.682 180.227 177.584 -0.066 0.000 1.186 20 A CA 2.407 54.418 52.037 -0.044 0.000 0.620 20 A CB -0.710 18.277 19.000 -0.020 0.000 0.822 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 K N -0.465 119.871 120.400 -0.106 0.000 2.026 21 K HA 0.140 4.463 4.320 0.006 0.000 0.208 21 K C 2.424 178.949 176.600 -0.125 0.000 1.048 21 K CA 2.032 58.249 56.287 -0.116 0.000 0.929 21 K CB -1.502 nan 32.500 nan 0.000 0.713 21 K HN 0.942 nan 8.250 nan 0.000 0.439 22 A N 1.053 123.743 122.820 -0.216 0.000 1.908 22 A HA -0.195 4.129 4.320 0.006 0.000 0.218 22 A C 2.351 179.925 177.584 -0.016 0.000 1.181 22 A CA 2.346 54.316 52.037 -0.111 0.000 0.627 22 A CB -0.431 18.506 19.000 -0.106 0.000 0.818 22 A HN 0.621 nan 8.150 nan 0.000 0.445 23 K N -0.859 119.504 120.400 -0.061 0.000 2.057 23 K HA -0.168 4.155 4.320 0.006 0.000 0.207 23 K C 1.894 178.535 176.600 0.069 0.000 1.049 23 K CA 1.470 57.748 56.287 -0.014 0.000 0.931 23 K CB -0.069 32.395 32.500 -0.059 0.000 0.714 23 K HN 0.300 nan 8.250 nan 0.000 0.440 24 E N 1.250 121.467 120.200 0.028 0.000 2.072 24 E HA -0.159 4.194 4.350 0.006 0.000 0.191 24 E C 1.661 178.295 176.600 0.056 0.000 0.985 24 E CA 1.113 57.536 56.400 0.037 0.000 0.801 24 E CB -0.340 29.367 29.700 0.012 0.000 0.750 24 E HN 0.335 nan 8.360 nan 0.000 0.452 25 D N -0.118 120.317 120.400 0.059 0.000 2.104 25 D HA -0.172 4.472 4.640 0.006 0.000 0.194 25 D C 1.786 178.165 176.300 0.131 0.000 0.994 25 D CA 0.794 54.842 54.000 0.080 0.000 0.830 25 D CB -0.440 40.410 40.800 0.083 0.000 0.959 25 D HN 0.200 nan 8.370 nan 0.000 0.452 26 F N 0.948 120.912 119.950 0.024 0.000 2.128 26 F HA -0.048 4.481 4.527 0.003 0.000 0.295 26 F C 2.084 177.935 175.800 0.085 0.000 1.100 26 F CA 0.930 58.956 58.000 0.044 0.000 1.260 26 F CB -0.270 38.710 39.000 -0.033 0.000 1.009 26 F HN -0.127 nan 8.300 nan 0.000 0.476 27 L N 0.461 121.731 121.223 0.078 0.000 2.127 27 L HA -0.237 4.106 4.340 0.006 0.000 0.211 27 L C 2.432 179.296 176.870 -0.010 0.000 1.089 27 L CA 1.519 56.363 54.840 0.007 0.000 0.757 27 L CB -0.670 41.446 42.059 0.095 0.000 0.899 27 L HN 0.124 nan 8.230 nan 0.000 0.434 28 K N 0.127 120.523 120.400 -0.006 0.000 2.057 28 K HA -0.189 4.134 4.320 0.006 0.000 0.207 28 K C 2.111 178.684 176.600 -0.045 0.000 1.049 28 K CA 1.426 57.706 56.287 -0.011 0.000 0.931 28 K CB -0.015 32.486 32.500 0.001 0.000 0.714 28 K HN 0.262 nan 8.250 nan 0.000 0.440 29 K N -0.257 120.096 120.400 -0.078 0.000 2.186 29 K HA -0.098 4.226 4.320 0.006 0.000 0.202 29 K C 1.792 178.300 176.600 -0.153 0.000 1.052 29 K CA 0.695 56.920 56.287 -0.102 0.000 0.965 29 K CB -0.061 32.395 32.500 -0.073 0.000 0.746 29 K HN 0.322 nan 8.250 nan 0.000 0.457 30 W N 2.393 123.403 121.300 -0.483 0.000 2.355 30 W HA -0.194 4.467 4.660 0.001 0.000 0.309 30 W C 1.025 177.394 176.519 -0.251 0.000 1.206 30 W CA 1.454 58.495 57.345 -0.506 0.000 1.284 30 W CB 0.223 29.185 29.460 -0.831 0.000 1.145 30 W HN 0.037 nan 8.180 nan 0.000 0.502 31 E N -0.389 119.737 120.200 -0.122 0.000 2.299 31 E HA -0.072 4.281 4.350 0.006 0.000 0.193 31 E C 0.411 176.911 176.600 -0.167 0.000 0.998 31 E CA 0.706 57.017 56.400 -0.149 0.000 0.851 31 E CB -0.415 29.282 29.700 -0.005 0.000 0.795 31 E HN 0.169 nan 8.360 nan 0.000 0.492 32 N N 1.134 119.749 118.700 -0.141 0.000 2.790 32 N HA 0.193 4.936 4.740 0.006 0.000 0.256 32 N C -2.806 172.632 175.510 -0.120 0.000 1.409 32 N CA -1.508 51.472 53.050 -0.118 0.000 0.799 32 N CB 1.296 39.742 38.487 -0.070 0.000 1.170 32 N HN -0.166 nan 8.380 nan 0.000 0.507 33 P HA 0.141 nan 4.420 nan 0.000 0.271 33 P C -0.505 176.733 177.300 -0.103 0.000 1.216 33 P CA -0.293 62.717 63.100 -0.150 0.000 0.776 33 P CB 0.666 32.243 31.700 -0.204 0.000 0.881 34 A N 2.858 125.626 122.820 -0.086 0.000 2.498 34 A HA 0.245 4.569 4.320 0.006 0.000 0.239 34 A C 0.142 177.690 177.584 -0.060 0.000 1.068 34 A CA 0.437 52.442 52.037 -0.054 0.000 0.766 34 A CB -0.393 18.582 19.000 -0.042 0.000 1.003 34 A HN 0.621 nan 8.150 nan 0.000 0.497 35 Q N 1.318 121.110 119.800 -0.013 0.000 2.340 35 Q HA 0.414 4.757 4.340 0.006 0.000 0.276 35 Q C -0.361 175.689 176.000 0.084 0.000 1.048 35 Q CA -0.490 55.318 55.803 0.009 0.000 0.832 35 Q CB 1.188 29.926 28.738 0.000 0.000 1.373 35 Q HN 0.955 nan 8.270 nan 0.000 0.409 36 N N 1.169 119.961 118.700 0.153 0.000 2.727 36 N HA -0.175 4.569 4.740 0.006 0.000 0.251 36 N C -0.319 175.305 175.510 0.191 0.000 1.040 36 N CA 1.407 54.583 53.050 0.209 0.000 0.712 36 N CB -0.855 37.724 38.487 0.154 0.000 0.912 36 N HN 0.732 nan 8.380 nan 0.000 0.545 37 T N -2.988 111.720 114.554 0.257 0.000 3.086 37 T HA 0.686 5.039 4.350 0.006 0.000 0.250 37 T C 0.684 175.538 174.700 0.258 0.000 1.074 37 T CA 0.448 62.704 62.100 0.261 0.000 0.988 37 T CB 0.456 69.498 68.868 0.291 0.000 0.988 37 T HN 0.671 nan 8.240 nan 0.000 0.530 38 A N 0.197 123.093 122.820 0.126 0.000 2.588 38 A HA 0.750 5.073 4.320 0.006 0.000 0.309 38 A C -1.666 175.481 177.584 -0.728 0.000 1.173 38 A CA -1.022 50.859 52.037 -0.259 0.000 0.631 38 A CB 0.819 19.591 19.000 -0.380 0.000 1.364 38 A HN 0.562 nan 8.150 nan 0.000 0.526 39 H N -1.004 117.422 119.070 -1.073 0.000 2.996 39 H HA 0.512 5.071 4.556 0.006 0.000 0.368 39 H C 0.467 175.302 175.328 -0.822 0.000 1.185 39 H CA -0.594 54.800 56.048 -1.089 0.000 1.160 39 H CB 1.441 30.921 29.762 -0.470 0.000 1.820 39 H HN 0.575 nan 8.280 nan 0.000 0.547 40 L N 1.756 122.623 121.223 -0.592 0.000 2.089 40 L HA -0.185 4.159 4.340 0.006 0.000 0.213 40 L C 0.526 177.505 176.870 0.182 0.000 1.079 40 L CA 1.904 56.730 54.840 -0.024 0.000 0.758 40 L CB -0.074 41.889 42.059 -0.160 0.000 0.891 40 L HN 0.773 nan 8.230 nan 0.000 0.433 41 D N -0.841 119.680 120.400 0.201 0.000 2.349 41 D HA -0.104 4.540 4.640 0.006 0.000 0.224 41 D C 1.805 178.051 176.300 -0.091 0.000 1.029 41 D CA 0.477 54.514 54.000 0.062 0.000 0.879 41 D CB 0.147 40.957 40.800 0.017 0.000 0.906 41 D HN 0.498 nan 8.370 nan 0.000 0.528 42 Q N -0.696 118.968 119.800 -0.226 0.000 2.444 42 Q HA 0.069 4.412 4.340 0.006 0.000 0.206 42 Q C -0.414 175.201 176.000 -0.643 0.000 0.948 42 Q CA 0.411 55.913 55.803 -0.501 0.000 0.946 42 Q CB 0.268 28.599 28.738 -0.678 0.000 1.027 42 Q HN 0.153 nan 8.270 nan 0.000 0.513 43 F N 0.159 120.136 119.950 0.044 0.000 2.540 43 F HA 0.285 4.815 4.527 0.005 0.000 0.317 43 F C -0.048 175.786 175.800 0.056 0.000 1.104 43 F CA -1.309 56.743 58.000 0.088 0.000 0.913 43 F CB 1.426 40.484 39.000 0.096 0.000 1.170 43 F HN -0.191 nan 8.300 nan 0.000 0.450 44 E N 3.475 123.804 120.200 0.215 0.000 2.174 44 E HA 0.441 4.794 4.350 0.006 0.000 0.282 44 E C -0.811 175.884 176.600 0.159 0.000 0.992 44 E CA -0.819 55.664 56.400 0.139 0.000 0.803 44 E CB 0.921 30.669 29.700 0.079 0.000 1.090 44 E HN 0.588 nan 8.360 nan 0.000 0.396 45 R N 3.844 124.418 120.500 0.124 0.000 2.390 45 R HA 0.326 4.669 4.340 0.006 0.000 0.291 45 R C 0.596 176.940 176.300 0.074 0.000 1.070 45 R CA 0.124 56.282 56.100 0.098 0.000 1.014 45 R CB 0.879 31.229 30.300 0.084 0.000 1.007 45 R HN 0.623 nan 8.270 nan 0.000 0.466 46 I N 0.101 120.705 120.570 0.056 0.000 3.650 46 I HA 0.205 4.378 4.170 0.006 0.000 0.261 46 I C 0.214 176.348 176.117 0.029 0.000 1.154 46 I CA 0.086 61.411 61.300 0.042 0.000 1.418 46 I CB 0.364 38.383 38.000 0.032 0.000 1.539 46 I HN 0.334 nan 8.210 nan 0.000 0.449 47 K N 0.835 121.242 120.400 0.011 0.000 2.572 47 K HA 0.291 4.614 4.320 0.006 0.000 0.263 47 K C -1.259 175.345 176.600 0.006 0.000 0.932 47 K CA -0.341 55.960 56.287 0.023 0.000 0.838 47 K CB 2.473 34.994 32.500 0.034 0.000 1.366 47 K HN -0.129 nan 8.250 nan 0.000 0.425 48 T N 3.986 118.562 114.554 0.037 0.000 2.779 48 T HA 0.213 4.566 4.350 0.006 0.000 0.296 48 T C 1.138 175.865 174.700 0.044 0.000 0.938 48 T CA -0.155 61.946 62.100 0.002 0.000 1.119 48 T CB -0.204 68.678 68.868 0.025 0.000 0.891 48 T HN 0.536 nan 8.240 nan 0.000 0.526 49 I N 0.258 120.763 120.570 -0.108 0.000 4.025 49 I HA 0.617 4.790 4.170 0.006 0.000 0.336 49 I C 0.711 176.685 176.117 -0.238 0.000 1.390 49 I CA -0.614 60.609 61.300 -0.127 0.000 1.099 49 I CB 0.434 38.111 38.000 -0.537 0.000 1.049 49 I HN 0.606 nan 8.210 nan 0.000 0.394 50 G N 0.080 108.544 108.800 -0.560 0.000 2.658 50 G HA2 0.485 4.448 3.960 0.006 0.000 0.301 50 G HA3 0.485 4.448 3.960 0.006 0.000 0.301 50 G C -1.483 173.023 174.900 -0.657 0.000 1.481 50 G CA -0.220 44.491 45.100 -0.648 0.000 0.931 50 G HN 0.017 nan 8.290 nan 0.000 0.573 51 T N -0.713 113.461 114.554 -0.634 0.000 2.868 51 T HA 0.960 5.314 4.350 0.006 0.000 0.306 51 T C 0.018 174.646 174.700 -0.121 0.000 1.224 51 T CA 0.700 62.610 62.100 -0.316 0.000 1.012 51 T CB 1.744 70.456 68.868 -0.259 0.000 1.221 51 T HN 2.303 nan 8.240 nan 0.000 0.499 52 G N 0.745 109.515 108.800 -0.051 0.000 2.313 52 G HA2 0.366 4.329 3.960 0.006 0.000 0.296 52 G HA3 0.366 4.329 3.960 0.006 0.000 0.296 52 G C 0.630 175.531 174.900 0.001 0.000 1.356 52 G CA 0.231 45.342 45.100 0.019 0.000 0.833 52 G HN 0.709 nan 8.290 nan 0.000 0.552 53 S N -0.673 115.036 115.700 0.015 0.000 2.383 53 S HA -0.054 4.419 4.470 0.006 0.000 0.229 53 S C 1.041 175.410 174.600 -0.385 0.000 1.030 53 S CA 1.534 59.612 58.200 -0.203 0.000 1.002 53 S CB -0.276 62.764 63.200 -0.267 0.000 0.829 53 S HN 0.379 nan 8.310 nan 0.000 0.467 54 F N 2.403 122.336 119.950 -0.027 0.000 2.894 54 F HA 0.502 5.033 4.527 0.006 0.000 0.310 54 F C 1.398 177.146 175.800 -0.085 0.000 1.204 54 F CA -0.029 57.938 58.000 -0.055 0.000 1.290 54 F CB -0.467 38.490 39.000 -0.071 0.000 1.317 54 F HN 0.318 nan 8.300 nan 0.000 0.545 55 G N 1.725 110.512 108.800 -0.023 0.000 2.741 55 G HA2 -0.193 3.771 3.960 0.006 0.000 0.222 55 G HA3 -0.193 3.771 3.960 0.006 0.000 0.222 55 G C -0.641 174.215 174.900 -0.073 0.000 1.364 55 G CA -0.643 44.414 45.100 -0.072 0.000 0.866 55 G HN 0.625 nan 8.290 nan 0.000 0.555 56 R N -1.943 118.495 120.500 -0.102 0.000 2.888 56 R HA 0.811 5.155 4.340 0.006 0.000 0.266 56 R C -1.261 174.969 176.300 -0.116 0.000 1.020 56 R CA -0.985 55.039 56.100 -0.127 0.000 0.963 56 R CB 2.022 32.242 30.300 -0.133 0.000 1.197 56 R HN 0.798 nan 8.270 nan 0.000 0.481 57 V N 2.323 122.152 119.914 -0.141 0.000 2.487 57 V HA 0.435 4.559 4.120 0.006 0.000 0.298 57 V C -0.228 175.792 176.094 -0.123 0.000 1.028 57 V CA -0.684 61.550 62.300 -0.110 0.000 0.860 57 V CB 1.659 33.423 31.823 -0.097 0.000 0.991 57 V HN 0.678 nan 8.190 nan 0.000 0.427 58 M N 4.563 124.116 119.600 -0.078 0.000 2.383 58 M HA 0.479 4.963 4.480 0.006 0.000 0.325 58 M C -0.575 175.683 176.300 -0.070 0.000 1.092 58 M CA -0.699 54.562 55.300 -0.066 0.000 0.961 58 M CB 2.078 34.664 32.600 -0.023 0.000 1.672 58 M HN 0.455 nan 8.290 nan 0.000 0.438 59 L N 5.080 126.232 121.223 -0.118 0.000 2.559 59 L HA 0.220 4.563 4.340 0.006 0.000 0.274 59 L C -0.550 176.291 176.870 -0.047 0.000 1.205 59 L CA 0.151 54.877 54.840 -0.190 0.000 0.907 59 L CB 0.251 42.131 42.059 -0.299 0.000 1.153 59 L HN 0.642 nan 8.230 nan 0.000 0.490 60 V N 2.717 122.649 119.914 0.029 0.000 3.155 60 V HA 0.635 4.758 4.120 0.006 0.000 0.313 60 V C -0.817 175.436 176.094 0.264 0.000 1.162 60 V CA -1.135 61.263 62.300 0.163 0.000 1.048 60 V CB 2.173 34.113 31.823 0.195 0.000 1.092 60 V HN 0.764 nan 8.190 nan 0.000 0.447 61 K N 0.705 121.276 120.400 0.284 0.000 2.507 61 K HA 0.421 4.745 4.320 0.006 0.000 0.252 61 K C -1.421 175.351 176.600 0.285 0.000 0.943 61 K CA -0.779 55.599 56.287 0.151 0.000 0.808 61 K CB 1.058 33.549 32.500 -0.015 0.000 1.142 61 K HN 1.040 nan 8.250 nan 0.000 0.426 62 H N 5.507 124.701 119.070 0.207 0.000 2.955 62 H HA 0.035 4.595 4.556 0.006 0.000 0.290 62 H C 1.315 176.591 175.328 -0.087 0.000 1.047 62 H CA -0.019 56.057 56.048 0.046 0.000 1.484 62 H CB 0.798 30.731 29.762 0.285 0.000 1.501 62 H HN 0.587 nan 8.280 nan 0.000 0.521 63 M N 2.789 122.223 119.600 -0.277 0.000 2.086 63 M HA -0.127 4.356 4.480 0.006 0.000 0.261 63 M C 1.872 177.977 176.300 -0.325 0.000 1.067 63 M CA 1.384 56.530 55.300 -0.256 0.000 1.116 63 M CB -0.833 31.634 32.600 -0.221 0.000 1.348 63 M HN 0.646 nan 8.290 nan 0.000 0.407 64 E N 0.579 120.453 120.200 -0.543 0.000 2.160 64 E HA -0.164 4.189 4.350 0.006 0.000 0.195 64 E C 1.787 178.247 176.600 -0.234 0.000 0.991 64 E CA 2.053 58.222 56.400 -0.385 0.000 0.810 64 E CB 0.136 29.585 29.700 -0.418 0.000 0.742 64 E HN 0.719 nan 8.360 nan 0.000 0.466 65 T N -4.904 109.524 114.554 -0.211 0.000 2.990 65 T HA 0.258 4.611 4.350 0.006 0.000 0.250 65 T C 1.484 176.169 174.700 -0.026 0.000 1.041 65 T CA 0.619 62.707 62.100 -0.020 0.000 1.010 65 T CB 0.826 69.790 68.868 0.159 0.000 1.003 65 T HN 0.207 nan 8.240 nan 0.000 0.499 66 G N 2.202 110.959 108.800 -0.071 0.000 2.168 66 G HA2 -0.269 3.694 3.960 0.006 0.000 0.263 66 G HA3 -0.269 3.694 3.960 0.006 0.000 0.263 66 G C -0.033 174.764 174.900 -0.171 0.000 0.977 66 G CA 0.057 45.093 45.100 -0.107 0.000 0.659 66 G HN 0.619 nan 8.290 nan 0.000 0.533 67 N N 0.804 119.446 118.700 -0.096 0.000 2.525 67 N HA 0.284 5.027 4.740 0.006 0.000 0.271 67 N C 0.073 175.332 175.510 -0.417 0.000 1.194 67 N CA 0.005 52.912 53.050 -0.238 0.000 0.964 67 N CB 0.334 38.663 38.487 -0.263 0.000 1.126 67 N HN 0.293 nan 8.380 nan 0.000 0.452 68 H N 1.326 120.246 119.070 -0.250 0.000 2.525 68 H HA 0.320 4.880 4.556 0.006 0.000 0.339 68 H C -0.512 174.606 175.328 -0.350 0.000 1.109 68 H CA 0.388 56.316 56.048 -0.200 0.000 1.352 68 H CB 0.657 30.360 29.762 -0.099 0.000 1.461 68 H HN 0.448 nan 8.280 nan 0.000 0.533 69 Y N -0.897 119.547 120.300 0.241 0.000 2.597 69 Y HA 0.451 5.005 4.550 0.006 0.000 0.340 69 Y C -0.292 175.668 175.900 0.099 0.000 1.097 69 Y CA -1.120 57.113 58.100 0.222 0.000 1.037 69 Y CB 1.464 40.058 38.460 0.223 0.000 1.305 69 Y HN 0.674 nan 8.280 nan 0.000 0.463 70 A N 2.791 125.815 122.820 0.339 0.000 2.260 70 A HA 0.681 5.004 4.320 0.006 0.000 0.314 70 A C -0.813 176.825 177.584 0.090 0.000 1.257 70 A CA -0.594 51.554 52.037 0.184 0.000 0.871 70 A CB 0.366 19.514 19.000 0.246 0.000 1.166 70 A HN 0.764 nan 8.150 nan 0.000 0.522 71 M N 3.593 123.198 119.600 0.009 0.000 2.114 71 M HA 0.337 4.820 4.480 0.006 0.000 0.332 71 M C -0.382 175.895 176.300 -0.038 0.000 1.014 71 M CA -0.444 54.826 55.300 -0.050 0.000 0.956 71 M CB 0.765 33.301 32.600 -0.107 0.000 1.551 71 M HN 0.701 nan 8.290 nan 0.000 0.427 72 K N 5.638 126.013 120.400 -0.042 0.000 2.258 72 K HA 0.489 4.812 4.320 0.006 0.000 0.284 72 K C -1.465 175.059 176.600 -0.127 0.000 1.051 72 K CA -0.250 55.999 56.287 -0.063 0.000 0.923 72 K CB 0.657 33.138 32.500 -0.033 0.000 1.046 72 K HN 0.715 nan 8.250 nan 0.000 0.474 73 I N 5.878 126.347 120.570 -0.168 0.000 2.378 73 I HA 0.282 4.455 4.170 0.006 0.000 0.291 73 I C -0.685 175.245 176.117 -0.313 0.000 0.992 73 I CA -0.731 60.374 61.300 -0.324 0.000 1.154 73 I CB 1.392 39.249 38.000 -0.239 0.000 1.315 73 I HN 0.418 nan 8.210 nan 0.000 0.448 74 L N 5.286 126.249 121.223 -0.433 0.000 2.325 74 L HA 0.375 4.719 4.340 0.006 0.000 0.281 74 L C -0.352 176.267 176.870 -0.418 0.000 1.004 74 L CA -0.697 53.929 54.840 -0.357 0.000 0.823 74 L CB 1.660 43.511 42.059 -0.345 0.000 1.236 74 L HN 0.546 nan 8.230 nan 0.000 0.415 75 D N 3.896 124.116 120.400 -0.300 0.000 2.346 75 D HA 0.021 4.664 4.640 0.006 0.000 0.260 75 D C 0.937 177.072 176.300 -0.275 0.000 1.252 75 D CA 0.126 53.968 54.000 -0.263 0.000 0.895 75 D CB 1.121 41.816 40.800 -0.174 0.000 1.097 75 D HN 0.453 nan 8.370 nan 0.000 0.489 76 K N 2.691 122.877 120.400 -0.355 0.000 2.113 76 K HA -0.225 4.098 4.320 0.006 0.000 0.208 76 K C 1.821 178.376 176.600 -0.074 0.000 1.047 76 K CA 1.306 57.363 56.287 -0.382 0.000 0.928 76 K CB 0.143 32.416 32.500 -0.378 0.000 0.716 76 K HN 0.586 nan 8.250 nan 0.000 0.446 77 Q N 0.640 120.404 119.800 -0.060 0.000 2.119 77 Q HA -0.125 4.219 4.340 0.006 0.000 0.201 77 Q C 1.961 177.949 176.000 -0.019 0.000 0.972 77 Q CA 1.274 57.071 55.803 -0.010 0.000 0.847 77 Q CB 0.013 28.736 28.738 -0.024 0.000 0.903 77 Q HN 0.284 nan 8.270 nan 0.000 0.433 78 K N 0.032 120.395 120.400 -0.061 0.000 2.097 78 K HA -0.100 4.223 4.320 0.006 0.000 0.205 78 K C 2.105 178.668 176.600 -0.060 0.000 1.050 78 K CA 1.169 57.410 56.287 -0.076 0.000 0.938 78 K CB -0.054 32.379 32.500 -0.112 0.000 0.718 78 K HN 0.019 nan 8.250 nan 0.000 0.442 79 V N 1.173 121.066 119.914 -0.035 0.000 2.295 79 V HA -0.230 3.893 4.120 0.006 0.000 0.246 79 V C 2.305 178.465 176.094 0.109 0.000 1.049 79 V CA 1.521 63.851 62.300 0.050 0.000 1.024 79 V CB -0.358 31.523 31.823 0.097 0.000 0.648 79 V HN 0.076 nan 8.190 nan 0.000 0.447 80 V N -0.313 119.682 119.914 0.134 0.000 2.332 80 V HA -0.308 3.816 4.120 0.006 0.000 0.248 80 V C 2.415 178.531 176.094 0.037 0.000 1.055 80 V CA 2.188 64.542 62.300 0.091 0.000 1.038 80 V CB -0.714 31.163 31.823 0.089 0.000 0.651 80 V HN 0.522 nan 8.190 nan 0.000 0.450 81 K N -0.363 120.047 120.400 0.017 0.000 2.148 81 K HA -0.025 4.299 4.320 0.006 0.000 0.204 81 K C 1.801 178.399 176.600 -0.004 0.000 1.050 81 K CA 1.093 57.379 56.287 -0.002 0.000 0.942 81 K CB -0.172 32.317 32.500 -0.018 0.000 0.724 81 K HN 0.380 nan 8.250 nan 0.000 0.446 82 L N 0.730 121.948 121.223 -0.010 0.000 2.599 82 L HA 0.039 4.382 4.340 0.006 0.000 0.230 82 L C -0.130 176.781 176.870 0.068 0.000 1.141 82 L CA 0.229 55.068 54.840 -0.003 0.000 0.877 82 L CB -0.224 41.778 42.059 -0.096 0.000 1.009 82 L HN 0.108 nan 8.230 nan 0.000 0.447 83 K N 0.273 120.707 120.400 0.057 0.000 3.150 83 K HA -0.204 4.120 4.320 0.006 0.000 0.267 83 K C 0.136 176.781 176.600 0.074 0.000 1.028 83 K CA 0.145 56.461 56.287 0.049 0.000 0.753 83 K CB -1.112 31.410 32.500 0.036 0.000 1.288 83 K HN 0.256 nan 8.250 nan 0.000 0.473 84 Q N -0.398 119.479 119.800 0.129 0.000 2.157 84 Q HA 0.263 4.607 4.340 0.006 0.000 0.229 84 Q C 1.361 177.470 176.000 0.181 0.000 0.827 84 Q CA -0.011 55.916 55.803 0.207 0.000 1.055 84 Q CB 0.327 29.278 28.738 0.354 0.000 1.157 84 Q HN 0.489 nan 8.270 nan 0.000 0.482 85 I N 0.238 120.862 120.570 0.089 0.000 2.113 85 I HA -0.286 3.887 4.170 0.006 0.000 0.238 85 I C 2.254 178.419 176.117 0.080 0.000 1.070 85 I CA 1.409 62.747 61.300 0.064 0.000 1.332 85 I CB 0.076 37.982 38.000 -0.157 0.000 1.044 85 I HN 0.182 nan 8.210 nan 0.000 0.402 86 E N 0.405 120.605 120.200 -0.001 0.000 2.150 86 E HA -0.221 4.132 4.350 0.006 0.000 0.193 86 E C 2.024 178.726 176.600 0.171 0.000 0.985 86 E CA 1.544 57.967 56.400 0.038 0.000 0.814 86 E CB -0.167 29.524 29.700 -0.015 0.000 0.752 86 E HN 0.545 nan 8.360 nan 0.000 0.466 87 H N -1.619 117.553 119.070 0.170 0.000 2.423 87 H HA -0.024 4.535 4.556 0.005 0.000 0.297 87 H C 1.738 177.163 175.328 0.162 0.000 1.075 87 H CA 1.317 57.471 56.048 0.176 0.000 1.342 87 H CB 0.277 30.156 29.762 0.194 0.000 1.395 87 H HN 0.133 nan 8.280 nan 0.000 0.530 88 T N 0.824 115.569 114.554 0.318 0.000 2.812 88 T HA -0.074 4.279 4.350 0.006 0.000 0.264 88 T C 2.129 177.030 174.700 0.334 0.000 1.042 88 T CA 0.710 62.988 62.100 0.296 0.000 1.140 88 T CB -0.112 68.949 68.868 0.322 0.000 0.870 88 T HN 0.201 nan 8.240 nan 0.000 0.445 89 L N 1.107 122.521 121.223 0.319 0.000 2.056 89 L HA -0.102 4.241 4.340 0.006 0.000 0.207 89 L C 2.585 179.572 176.870 0.195 0.000 1.078 89 L CA 0.900 55.897 54.840 0.261 0.000 0.749 89 L CB -0.729 41.439 42.059 0.182 0.000 0.901 89 L HN 0.181 nan 8.230 nan 0.000 0.433 90 N N 0.317 119.158 118.700 0.234 0.000 2.037 90 N HA -0.278 4.465 4.740 0.006 0.000 0.196 90 N C 1.732 177.410 175.510 0.280 0.000 1.034 90 N CA 1.803 55.021 53.050 0.281 0.000 0.861 90 N CB -0.337 38.339 38.487 0.315 0.000 1.039 90 N HN 0.441 nan 8.380 nan 0.000 0.427 91 E N 0.802 121.155 120.200 0.256 0.000 2.038 91 E HA -0.210 4.143 4.350 0.006 0.000 0.195 91 E C 1.897 178.607 176.600 0.185 0.000 1.000 91 E CA 1.153 57.707 56.400 0.256 0.000 0.803 91 E CB 0.009 29.833 29.700 0.207 0.000 0.750 91 E HN 0.135 nan 8.360 nan 0.000 0.448 92 K N 0.996 121.476 120.400 0.132 0.000 2.057 92 K HA -0.176 4.147 4.320 0.006 0.000 0.206 92 K C 2.329 178.891 176.600 -0.063 0.000 1.050 92 K CA 1.242 57.510 56.287 -0.031 0.000 0.935 92 K CB -0.237 32.106 32.500 -0.260 0.000 0.715 92 K HN 0.077 nan 8.250 nan 0.000 0.439 93 R N 0.451 120.947 120.500 -0.006 0.000 2.092 93 R HA -0.013 4.330 4.340 0.006 0.000 0.231 93 R C 2.402 178.803 176.300 0.169 0.000 1.119 93 R CA 1.037 57.119 56.100 -0.030 0.000 0.970 93 R CB -0.124 30.086 30.300 -0.150 0.000 0.864 93 R HN 0.184 nan 8.270 nan 0.000 0.440 94 I N 0.522 121.282 120.570 0.316 0.000 2.193 94 I HA -0.276 3.898 4.170 0.006 0.000 0.240 94 I C 2.367 178.574 176.117 0.150 0.000 1.084 94 I CA 0.958 62.500 61.300 0.404 0.000 1.365 94 I CB -0.219 38.030 38.000 0.415 0.000 1.064 94 I HN 0.252 nan 8.210 nan 0.000 0.410 95 L N 0.792 121.991 121.223 -0.040 0.000 2.083 95 L HA -0.255 4.088 4.340 0.006 0.000 0.209 95 L C 2.729 179.554 176.870 -0.074 0.000 1.083 95 L CA 1.735 56.453 54.840 -0.204 0.000 0.752 95 L CB -0.374 41.565 42.059 -0.200 0.000 0.899 95 L HN 0.435 nan 8.230 nan 0.000 0.433 96 Q N -0.619 119.158 119.800 -0.039 0.000 2.291 96 Q HA -0.098 4.245 4.340 0.006 0.000 0.205 96 Q C 1.740 177.745 176.000 0.009 0.000 0.970 96 Q CA 1.624 57.403 55.803 -0.040 0.000 0.876 96 Q CB -0.417 28.271 28.738 -0.084 0.000 0.935 96 Q HN 0.348 nan 8.270 nan 0.000 0.455 97 A N 0.887 123.754 122.820 0.079 0.000 2.095 97 A HA 0.303 4.626 4.320 0.006 0.000 0.212 97 A C 0.984 178.757 177.584 0.316 0.000 1.162 97 A CA 0.348 52.451 52.037 0.110 0.000 0.753 97 A CB -0.206 18.754 19.000 -0.067 0.000 0.840 97 A HN 0.359 nan 8.150 nan 0.000 0.468 98 V N -1.584 118.528 119.914 0.329 0.000 3.036 98 V HA 0.642 4.765 4.120 0.006 0.000 0.308 98 V C -0.439 175.814 176.094 0.264 0.000 1.070 98 V CA -0.492 62.044 62.300 0.393 0.000 1.056 98 V CB 1.225 33.244 31.823 0.326 0.000 1.084 98 V HN 0.417 nan 8.190 nan 0.000 0.471 99 N N 1.234 120.123 118.700 0.315 0.000 2.812 99 N HA 0.506 5.250 4.740 0.006 0.000 0.262 99 N C -1.746 173.788 175.510 0.039 0.000 1.241 99 N CA -0.317 52.822 53.050 0.148 0.000 0.854 99 N CB 1.148 39.723 38.487 0.147 0.000 1.506 99 N HN 0.873 nan 8.380 nan 0.000 0.576 100 F N 3.935 123.720 119.950 -0.274 0.000 2.672 100 F HA 0.502 5.032 4.527 0.006 0.000 0.311 100 F C -2.004 173.591 175.800 -0.341 0.000 1.113 100 F CA -1.631 56.111 58.000 -0.429 0.000 0.996 100 F CB 2.022 40.514 39.000 -0.847 0.000 1.286 100 F HN 0.245 nan 8.300 nan 0.000 0.441 101 P HA -0.090 nan 4.420 nan 0.000 0.219 101 P C 0.428 177.377 177.300 -0.585 0.000 1.146 101 P CA 1.488 64.023 63.100 -0.942 0.000 0.808 101 P CB 0.004 30.765 31.700 -1.565 0.000 0.779 102 F N -1.337 118.567 119.950 -0.076 0.000 2.750 102 F HA 0.294 4.824 4.527 0.006 0.000 0.297 102 F C 0.617 176.509 175.800 0.154 0.000 1.138 102 F CA -0.708 57.340 58.000 0.081 0.000 1.346 102 F CB -0.662 38.418 39.000 0.134 0.000 0.965 102 F HN -0.207 nan 8.300 nan 0.000 0.514 103 L N 0.450 121.815 121.223 0.237 0.000 2.333 103 L HA 0.435 4.778 4.340 0.006 0.000 0.280 103 L C 0.005 176.965 176.870 0.150 0.000 1.004 103 L CA -1.030 53.945 54.840 0.225 0.000 0.820 103 L CB 2.220 44.403 42.059 0.207 0.000 1.247 103 L HN -0.257 nan 8.230 nan 0.000 0.416 104 V N 3.952 123.972 119.914 0.177 0.000 2.694 104 V HA -0.051 4.072 4.120 0.006 0.000 0.306 104 V C 0.348 176.489 176.094 0.079 0.000 1.054 104 V CA 0.192 62.576 62.300 0.140 0.000 1.161 104 V CB 1.101 33.029 31.823 0.175 0.000 0.916 104 V HN 0.783 nan 8.190 nan 0.000 0.490 105 K N 5.996 126.434 120.400 0.064 0.000 2.227 105 K HA 0.417 4.740 4.320 0.006 0.000 0.280 105 K C -0.745 175.855 176.600 0.001 0.000 1.041 105 K CA -0.655 55.644 56.287 0.020 0.000 0.905 105 K CB 1.232 33.741 32.500 0.014 0.000 1.068 105 K HN 0.609 nan 8.250 nan 0.000 0.470 106 L N 5.204 126.401 121.223 -0.043 0.000 2.385 106 L HA 0.118 4.461 4.340 0.006 0.000 0.281 106 L C 0.694 177.464 176.870 -0.166 0.000 1.106 106 L CA 0.648 55.442 54.840 -0.077 0.000 0.856 106 L CB 0.629 42.642 42.059 -0.076 0.000 1.186 106 L HN 0.840 nan 8.230 nan 0.000 0.453 107 E N 4.518 124.549 120.200 -0.281 0.000 2.102 107 E HA 0.083 4.436 4.350 0.006 0.000 0.190 107 E C -0.436 175.605 176.600 -0.931 0.000 0.971 107 E CA 1.011 57.008 56.400 -0.672 0.000 0.821 107 E CB 0.145 29.264 29.700 -0.970 0.000 0.777 107 E HN 0.480 nan 8.360 nan 0.000 0.460 108 F N -0.204 119.693 119.950 -0.090 0.000 2.599 108 F HA 0.338 4.869 4.527 0.006 0.000 0.311 108 F C 0.000 175.822 175.800 0.036 0.000 1.076 108 F CA -1.104 56.913 58.000 0.027 0.000 0.937 108 F CB 1.907 40.991 39.000 0.140 0.000 1.282 108 F HN -0.278 nan 8.300 nan 0.000 0.460 109 S N 1.575 117.447 115.700 0.287 0.000 2.569 109 S HA 0.956 5.430 4.470 0.006 0.000 0.280 109 S C -1.257 173.581 174.600 0.396 0.000 1.111 109 S CA -0.624 57.679 58.200 0.173 0.000 0.887 109 S CB 2.365 65.538 63.200 -0.045 0.000 1.095 109 S HN 0.866 nan 8.310 nan 0.000 0.476 110 F N -1.403 118.752 119.950 0.342 0.000 2.926 110 F HA 0.816 5.346 4.527 0.005 0.000 0.321 110 F C -1.560 174.473 175.800 0.388 0.000 1.168 110 F CA -1.124 57.058 58.000 0.302 0.000 0.890 110 F CB 0.956 40.037 39.000 0.134 0.000 1.357 110 F HN 0.905 nan 8.300 nan 0.000 0.468 111 K N -0.078 120.593 120.400 0.452 0.000 2.532 111 K HA 0.714 5.038 4.320 0.006 0.000 0.265 111 K C -2.221 174.527 176.600 0.247 0.000 0.948 111 K CA -0.696 55.738 56.287 0.244 0.000 0.842 111 K CB 3.005 35.533 32.500 0.046 0.000 1.392 111 K HN 0.795 nan 8.250 nan 0.000 0.436 112 D N -0.053 120.465 120.400 0.198 0.000 2.784 112 D HA 0.164 4.808 4.640 0.006 0.000 0.256 112 D C 0.294 176.627 176.300 0.056 0.000 1.129 112 D CA -0.651 53.420 54.000 0.119 0.000 1.102 112 D CB 0.105 40.973 40.800 0.113 0.000 1.330 112 D HN 0.653 nan 8.370 nan 0.000 0.626 113 N N -1.135 117.594 118.700 0.049 0.000 2.205 113 N HA -0.113 4.631 4.740 0.006 0.000 0.186 113 N C 1.069 176.575 175.510 -0.007 0.000 1.015 113 N CA 1.328 54.394 53.050 0.027 0.000 0.862 113 N CB 0.034 38.540 38.487 0.032 0.000 0.986 113 N HN 0.193 nan 8.380 nan 0.000 0.429 114 S N -0.890 114.795 115.700 -0.024 0.000 2.564 114 S HA 0.201 4.675 4.470 0.006 0.000 0.231 114 S C 0.046 174.539 174.600 -0.180 0.000 1.067 114 S CA -0.214 57.942 58.200 -0.073 0.000 0.908 114 S CB 0.445 63.620 63.200 -0.041 0.000 0.809 114 S HN 0.236 nan 8.310 nan 0.000 0.491 115 N N 0.562 119.130 118.700 -0.221 0.000 2.380 115 N HA 0.565 5.308 4.740 0.006 0.000 0.290 115 N C -1.421 173.708 175.510 -0.634 0.000 1.236 115 N CA -0.432 52.326 53.050 -0.487 0.000 0.780 115 N CB 1.504 39.597 38.487 -0.657 0.000 1.438 115 N HN 0.056 nan 8.380 nan 0.000 0.491 116 L N 1.095 121.778 121.223 -0.901 0.000 2.346 116 L HA 0.555 4.899 4.340 0.006 0.000 0.274 116 L C -1.211 175.078 176.870 -0.969 0.000 1.007 116 L CA -0.772 53.484 54.840 -0.972 0.000 0.818 116 L CB 1.020 42.327 42.059 -1.253 0.000 1.284 116 L HN 0.430 nan 8.230 nan 0.000 0.424 117 Y N 2.060 122.062 120.300 -0.497 0.000 2.477 117 Y HA 0.658 5.212 4.550 0.005 0.000 0.347 117 Y C -0.294 175.395 175.900 -0.353 0.000 0.981 117 Y CA -0.740 57.035 58.100 -0.543 0.000 1.033 117 Y CB 2.293 40.094 38.460 -1.099 0.000 1.245 117 Y HN 0.392 nan 8.280 nan 0.000 0.455 118 M N 3.489 123.033 119.600 -0.094 0.000 2.165 118 M HA 0.458 4.942 4.480 0.006 0.000 0.283 118 M C -1.656 174.610 176.300 -0.056 0.000 0.978 118 M CA -0.692 54.592 55.300 -0.027 0.000 0.948 118 M CB 1.965 34.595 32.600 0.050 0.000 1.599 118 M HN 0.331 nan 8.290 nan 0.000 0.450 119 V N 4.910 124.794 119.914 -0.051 0.000 2.370 119 V HA 0.505 4.628 4.120 0.006 0.000 0.279 119 V C -0.065 176.011 176.094 -0.031 0.000 1.029 119 V CA -0.250 62.013 62.300 -0.062 0.000 0.870 119 V CB 1.321 33.087 31.823 -0.096 0.000 0.984 119 V HN 0.880 nan 8.190 nan 0.000 0.451 120 M N 3.395 123.025 119.600 0.050 0.000 2.705 120 M HA 0.484 4.967 4.480 0.006 0.000 0.311 120 M C 0.220 176.686 176.300 0.277 0.000 1.214 120 M CA -0.677 54.686 55.300 0.105 0.000 0.920 120 M CB 1.664 34.339 32.600 0.124 0.000 1.687 120 M HN 0.768 nan 8.290 nan 0.000 0.481 121 E N 0.806 121.177 120.200 0.285 0.000 2.442 121 E HA -0.035 4.318 4.350 0.006 0.000 0.262 121 E C -1.475 175.346 176.600 0.369 0.000 1.004 121 E CA -0.087 56.547 56.400 0.389 0.000 0.928 121 E CB 0.493 30.345 29.700 0.253 0.000 0.937 121 E HN 0.623 nan 8.360 nan 0.000 0.446 122 Y N 3.537 123.982 120.300 0.241 0.000 2.327 122 Y HA 0.206 4.760 4.550 0.006 0.000 0.336 122 Y C -0.463 175.557 175.900 0.200 0.000 1.035 122 Y CA -1.225 56.995 58.100 0.200 0.000 1.165 122 Y CB 0.967 39.533 38.460 0.177 0.000 1.181 122 Y HN 0.457 nan 8.280 nan 0.000 0.494 123 M N 9.709 129.119 119.600 -0.316 0.000 2.208 123 M HA 0.210 4.694 4.480 0.006 0.000 0.352 123 M C -1.972 174.068 176.300 -0.433 0.000 1.137 123 M CA -2.615 52.547 55.300 -0.230 0.000 1.091 123 M CB 0.566 33.181 32.600 0.025 0.000 1.309 123 M HN 0.538 nan 8.290 nan 0.000 0.408 124 P HA -0.099 nan 4.420 nan 0.000 0.220 124 P C 1.353 178.613 177.300 -0.067 0.000 1.148 124 P CA 1.246 64.200 63.100 -0.244 0.000 0.803 124 P CB 0.113 31.778 31.700 -0.058 0.000 0.782 125 G N -0.344 108.435 108.800 -0.037 0.000 2.586 125 G HA2 0.155 4.118 3.960 0.006 0.000 0.215 125 G HA3 0.155 4.118 3.960 0.006 0.000 0.215 125 G C 0.883 175.807 174.900 0.040 0.000 1.128 125 G CA 0.584 45.698 45.100 0.024 0.000 0.774 125 G HN 0.679 nan 8.290 nan 0.000 0.543 126 G N 0.167 108.855 108.800 -0.187 0.000 2.728 126 G HA2 0.084 4.048 3.960 0.006 0.000 0.294 126 G HA3 0.084 4.048 3.960 0.006 0.000 0.294 126 G C -0.456 174.472 174.900 0.046 0.000 1.342 126 G CA -0.060 44.800 45.100 -0.399 0.000 0.866 126 G HN 0.837 nan 8.290 nan 0.000 0.534 127 D N -0.960 119.484 120.400 0.073 0.000 2.348 127 D HA 0.452 5.096 4.640 0.006 0.000 0.249 127 D C 1.796 178.243 176.300 0.245 0.000 1.110 127 D CA -0.277 53.839 54.000 0.192 0.000 0.967 127 D CB 0.756 41.689 40.800 0.221 0.000 1.139 127 D HN 0.611 nan 8.370 nan 0.000 0.466 128 M N 0.614 120.351 119.600 0.229 0.000 2.117 128 M HA -0.117 4.366 4.480 0.006 0.000 0.262 128 M C 1.680 178.124 176.300 0.241 0.000 1.065 128 M CA 1.241 56.680 55.300 0.232 0.000 1.114 128 M CB -0.257 32.399 32.600 0.094 0.000 1.361 128 M HN 0.534 nan 8.290 nan 0.000 0.408 129 F N 1.129 121.124 119.950 0.076 0.000 2.043 129 F HA -0.381 4.150 4.527 0.006 0.000 0.297 129 F C 2.692 178.490 175.800 -0.003 0.000 1.118 129 F CA 2.712 60.735 58.000 0.038 0.000 1.202 129 F CB -0.743 38.283 39.000 0.044 0.000 0.965 129 F HN 0.402 nan 8.300 nan 0.000 0.482 130 S N -0.577 115.218 115.700 0.159 0.000 2.370 130 S HA -0.281 4.192 4.470 0.006 0.000 0.226 130 S C 2.019 176.475 174.600 -0.240 0.000 1.033 130 S CA 1.627 59.786 58.200 -0.069 0.000 1.011 130 S CB -1.173 61.955 63.200 -0.120 0.000 0.852 130 S HN 0.631 nan 8.310 nan 0.000 0.457 131 H N 0.610 119.683 119.070 0.005 0.000 2.395 131 H HA 0.139 4.699 4.556 0.006 0.000 0.299 131 H C 2.218 177.522 175.328 -0.040 0.000 1.070 131 H CA 1.295 57.325 56.048 -0.029 0.000 1.356 131 H CB -0.482 29.248 29.762 -0.054 0.000 1.401 131 H HN 0.376 nan 8.280 nan 0.000 0.524 132 L N 1.249 122.478 121.223 0.010 0.000 2.027 132 L HA -0.099 4.244 4.340 0.006 0.000 0.206 132 L C 2.391 179.048 176.870 -0.357 0.000 1.074 132 L CA 1.397 56.031 54.840 -0.344 0.000 0.745 132 L CB -0.303 41.471 42.059 -0.476 0.000 0.898 132 L HN -0.080 nan 8.230 nan 0.000 0.433 133 R N -0.211 120.048 120.500 -0.403 0.000 2.081 133 R HA -0.153 4.190 4.340 0.006 0.000 0.235 133 R C 2.405 178.578 176.300 -0.211 0.000 1.131 133 R CA 1.652 57.530 56.100 -0.370 0.000 0.960 133 R CB -0.829 29.170 30.300 -0.502 0.000 0.856 133 R HN 0.436 nan 8.270 nan 0.000 0.436 134 R N 0.547 120.951 120.500 -0.160 0.000 2.062 134 R HA -0.001 4.342 4.340 0.006 0.000 0.231 134 R C 2.237 178.498 176.300 -0.065 0.000 1.136 134 R CA 1.415 57.463 56.100 -0.086 0.000 0.948 134 R CB -0.269 29.999 30.300 -0.053 0.000 0.845 134 R HN 0.144 nan 8.270 nan 0.000 0.430 135 I N -0.411 120.123 120.570 -0.059 0.000 2.761 135 I HA 0.041 4.214 4.170 0.006 0.000 0.261 135 I C 1.722 177.795 176.117 -0.073 0.000 1.198 135 I CA 0.920 62.198 61.300 -0.037 0.000 1.482 135 I CB 0.012 38.029 38.000 0.027 0.000 1.100 135 I HN 0.685 nan 8.210 nan 0.000 0.445 136 G N 1.765 110.486 108.800 -0.133 0.000 3.922 136 G HA2 -0.257 3.706 3.960 0.006 0.000 0.208 136 G HA3 -0.257 3.706 3.960 0.006 0.000 0.208 136 G C 0.490 175.264 174.900 -0.209 0.000 1.491 136 G CA 0.133 45.151 45.100 -0.136 0.000 1.017 136 G HN 0.491 nan 8.290 nan 0.000 0.603 137 R N -0.925 119.448 120.500 -0.211 0.000 2.716 137 R HA 0.711 5.055 4.340 0.006 0.000 0.271 137 R C -1.435 174.764 176.300 -0.168 0.000 1.028 137 R CA -1.018 54.906 56.100 -0.294 0.000 0.883 137 R CB 0.605 30.811 30.300 -0.157 0.000 1.250 137 R HN 0.294 nan 8.270 nan 0.000 0.465 138 F N 0.925 120.795 119.950 -0.133 0.000 2.425 138 F HA 0.420 4.951 4.527 0.005 0.000 0.331 138 F C 0.899 176.662 175.800 -0.061 0.000 1.085 138 F CA -1.244 56.642 58.000 -0.189 0.000 1.028 138 F CB 1.830 40.618 39.000 -0.354 0.000 1.177 138 F HN 0.717 nan 8.300 nan 0.000 0.487 139 S N 0.678 116.499 115.700 0.201 0.000 2.576 139 S HA 0.069 4.542 4.470 0.006 0.000 0.272 139 S C 0.974 175.657 174.600 0.138 0.000 1.352 139 S CA -0.504 57.770 58.200 0.123 0.000 1.021 139 S CB 0.600 63.849 63.200 0.081 0.000 0.887 139 S HN 0.697 nan 8.310 nan 0.000 0.542 140 E N 1.679 121.943 120.200 0.107 0.000 2.070 140 E HA -0.148 4.205 4.350 0.006 0.000 0.197 140 E C -0.764 175.853 176.600 0.028 0.000 1.004 140 E CA 1.653 58.145 56.400 0.152 0.000 0.805 140 E CB -1.480 28.331 29.700 0.184 0.000 0.744 140 E HN 0.608 nan 8.360 nan 0.000 0.451 141 P HA -0.178 nan 4.420 nan 0.000 0.216 141 P C 1.078 178.314 177.300 -0.107 0.000 1.150 141 P CA 1.338 64.342 63.100 -0.159 0.000 0.837 141 P CB -0.064 31.541 31.700 -0.158 0.000 0.786 142 H N -0.737 118.235 119.070 -0.165 0.000 2.357 142 H HA -0.023 4.536 4.556 0.006 0.000 0.301 142 H C 1.882 177.097 175.328 -0.188 0.000 1.082 142 H CA 1.151 57.033 56.048 -0.276 0.000 1.342 142 H CB -0.102 29.509 29.762 -0.251 0.000 1.389 142 H HN -0.006 nan 8.280 nan 0.000 0.511 143 A N 1.111 124.072 122.820 0.235 0.000 1.930 143 A HA -0.151 4.173 4.320 0.006 0.000 0.217 143 A C 2.357 180.165 177.584 0.374 0.000 1.175 143 A CA 1.336 53.601 52.037 0.380 0.000 0.627 143 A CB -0.568 18.661 19.000 0.381 0.000 0.815 143 A HN 0.493 nan 8.150 nan 0.000 0.443 144 R N -1.438 119.164 120.500 0.170 0.000 2.081 144 R HA -0.158 4.186 4.340 0.006 0.000 0.235 144 R C 1.966 178.298 176.300 0.054 0.000 1.131 144 R CA 1.830 57.869 56.100 -0.101 0.000 0.960 144 R CB -0.518 29.270 30.300 -0.854 0.000 0.856 144 R HN 0.466 nan 8.270 nan 0.000 0.436 145 F N 0.773 120.598 119.950 -0.209 0.000 2.095 145 F HA -0.255 4.275 4.527 0.006 0.000 0.298 145 F C 1.408 177.100 175.800 -0.180 0.000 1.104 145 F CA 1.577 59.397 58.000 -0.300 0.000 1.232 145 F CB -0.386 38.301 39.000 -0.521 0.000 0.987 145 F HN 0.015 nan 8.300 nan 0.000 0.475 146 Y N 0.334 120.610 120.300 -0.040 0.000 2.220 146 Y HA 0.054 4.607 4.550 0.005 0.000 0.291 146 Y C 2.635 178.504 175.900 -0.051 0.000 1.129 146 Y CA 0.594 58.607 58.100 -0.146 0.000 1.161 146 Y CB -1.604 36.901 38.460 0.076 0.000 0.997 146 Y HN 0.161 nan 8.280 nan 0.000 0.522 147 A N 0.428 123.443 122.820 0.326 0.000 1.883 147 A HA -0.183 4.140 4.320 0.006 0.000 0.217 147 A C 2.533 180.344 177.584 0.377 0.000 1.186 147 A CA 2.149 54.438 52.037 0.420 0.000 0.624 147 A CB -1.307 18.104 19.000 0.684 0.000 0.822 147 A HN 0.393 nan 8.150 nan 0.000 0.444 148 A N -0.769 122.242 122.820 0.319 0.000 1.948 148 A HA -0.296 4.027 4.320 0.006 0.000 0.220 148 A C 2.118 179.799 177.584 0.161 0.000 1.177 148 A CA 1.963 54.114 52.037 0.189 0.000 0.636 148 A CB -0.633 18.235 19.000 -0.220 0.000 0.815 148 A HN 0.698 nan 8.150 nan 0.000 0.449 149 Q N -0.974 118.749 119.800 -0.129 0.000 2.119 149 Q HA -0.092 4.252 4.340 0.006 0.000 0.201 149 Q C 1.984 177.965 176.000 -0.032 0.000 0.972 149 Q CA 1.162 56.780 55.803 -0.309 0.000 0.847 149 Q CB -0.204 28.039 28.738 -0.826 0.000 0.903 149 Q HN 0.620 nan 8.270 nan 0.000 0.433 150 I N -0.001 120.527 120.570 -0.071 0.000 2.202 150 I HA -0.194 3.979 4.170 0.006 0.000 0.242 150 I C 2.308 178.282 176.117 -0.238 0.000 1.091 150 I CA 0.970 62.117 61.300 -0.255 0.000 1.368 150 I CB -1.139 36.690 38.000 -0.284 0.000 1.058 150 I HN 0.049 nan 8.210 nan 0.000 0.410 151 V N 1.208 121.177 119.914 0.091 0.000 2.282 151 V HA -0.279 3.844 4.120 0.006 0.000 0.249 151 V C 2.639 178.865 176.094 0.220 0.000 1.057 151 V CA 1.680 64.150 62.300 0.283 0.000 1.032 151 V CB -0.545 31.401 31.823 0.205 0.000 0.645 151 V HN 0.337 nan 8.190 nan 0.000 0.447 152 L N -0.632 120.730 121.223 0.231 0.000 2.093 152 L HA -0.149 4.194 4.340 0.006 0.000 0.208 152 L C 2.562 179.541 176.870 0.182 0.000 1.085 152 L CA 1.811 56.819 54.840 0.280 0.000 0.755 152 L CB -0.857 41.533 42.059 0.551 0.000 0.904 152 L HN 0.369 nan 8.230 nan 0.000 0.435 153 T N -0.546 114.113 114.554 0.175 0.000 2.857 153 T HA -0.090 4.263 4.350 0.006 0.000 0.266 153 T C 1.653 176.358 174.700 0.009 0.000 1.048 153 T CA 0.991 63.098 62.100 0.011 0.000 1.139 153 T CB -0.139 68.797 68.868 0.113 0.000 0.874 153 T HN 0.068 nan 8.240 nan 0.000 0.455 154 F N 1.567 121.379 119.950 -0.230 0.000 2.206 154 F HA 0.134 4.665 4.527 0.006 0.000 0.298 154 F C 2.414 177.916 175.800 -0.496 0.000 1.090 154 F CA 0.056 57.682 58.000 -0.623 0.000 1.323 154 F CB -0.961 37.400 39.000 -1.065 0.000 1.028 154 F HN 0.263 nan 8.300 nan 0.000 0.492 155 E N -0.464 119.790 120.200 0.091 0.000 2.049 155 E HA -0.325 4.029 4.350 0.006 0.000 0.198 155 E C 2.297 178.905 176.600 0.013 0.000 1.007 155 E CA 1.752 58.214 56.400 0.104 0.000 0.809 155 E CB -0.526 29.229 29.700 0.092 0.000 0.749 155 E HN 0.428 nan 8.360 nan 0.000 0.450 156 Y N 0.883 121.042 120.300 -0.234 0.000 2.114 156 Y HA -0.209 4.345 4.550 0.008 0.000 0.284 156 Y C 1.986 177.747 175.900 -0.232 0.000 1.143 156 Y CA 1.814 59.722 58.100 -0.320 0.000 1.135 156 Y CB -0.267 37.681 38.460 -0.854 0.000 0.980 156 Y HN 0.036 nan 8.280 nan 0.000 0.499 157 L N -0.644 120.493 121.223 -0.142 0.000 1.994 157 L HA -0.278 4.065 4.340 0.006 0.000 0.208 157 L C 2.447 179.238 176.870 -0.132 0.000 1.071 157 L CA 1.929 56.677 54.840 -0.154 0.000 0.745 157 L CB -0.825 41.266 42.059 0.052 0.000 0.892 157 L HN 0.374 nan 8.230 nan 0.000 0.431 158 H N -1.152 117.819 119.070 -0.166 0.000 2.491 158 H HA -0.111 4.448 4.556 0.005 0.000 0.290 158 H C 2.483 177.710 175.328 -0.169 0.000 1.050 158 H CA 0.926 56.884 56.048 -0.150 0.000 1.309 158 H CB 0.162 29.893 29.762 -0.050 0.000 1.392 158 H HN 0.433 nan 8.280 nan 0.000 0.554 159 S N 0.694 116.342 115.700 -0.087 0.000 2.428 159 S HA -0.074 4.400 4.470 0.006 0.000 0.230 159 S C 1.668 176.111 174.600 -0.263 0.000 1.014 159 S CA 0.534 58.646 58.200 -0.146 0.000 0.957 159 S CB -0.099 63.016 63.200 -0.142 0.000 0.784 159 S HN 0.132 nan 8.310 nan 0.000 0.499 160 L N 2.103 123.064 121.223 -0.438 0.000 2.627 160 L HA 0.251 4.594 4.340 0.006 0.000 0.233 160 L C 0.160 176.752 176.870 -0.464 0.000 1.144 160 L CA 0.527 54.998 54.840 -0.614 0.000 0.892 160 L CB -1.393 39.986 42.059 -1.133 0.000 1.039 160 L HN 0.274 nan 8.230 nan 0.000 0.442 161 D N -1.001 119.225 120.400 -0.289 0.000 3.068 161 D HA -0.213 4.430 4.640 0.006 0.000 0.218 161 D C 0.093 176.265 176.300 -0.213 0.000 1.145 161 D CA 0.528 54.393 54.000 -0.226 0.000 0.896 161 D CB -1.468 39.207 40.800 -0.209 0.000 1.105 161 D HN 0.266 nan 8.370 nan 0.000 0.423 162 L N 0.696 121.801 121.223 -0.197 0.000 2.309 162 L HA 0.548 4.892 4.340 0.006 0.000 0.282 162 L C 0.858 177.710 176.870 -0.030 0.000 1.036 162 L CA -0.680 54.102 54.840 -0.098 0.000 0.806 162 L CB 1.476 43.491 42.059 -0.073 0.000 1.220 162 L HN -0.121 nan 8.230 nan 0.000 0.429 163 I N 1.423 121.973 120.570 -0.033 0.000 2.493 163 I HA 0.153 4.326 4.170 0.006 0.000 0.298 163 I C -0.044 176.093 176.117 0.034 0.000 0.998 163 I CA -0.528 60.732 61.300 -0.067 0.000 1.137 163 I CB 2.083 40.015 38.000 -0.113 0.000 1.310 163 I HN 0.604 nan 8.210 nan 0.000 0.445 164 Y N 5.030 125.238 120.300 -0.154 0.000 2.301 164 Y HA 0.124 4.677 4.550 0.005 0.000 0.295 164 Y C 1.357 177.193 175.900 -0.107 0.000 1.126 164 Y CA 0.649 58.657 58.100 -0.153 0.000 1.154 164 Y CB 0.266 38.635 38.460 -0.151 0.000 1.075 164 Y HN 0.548 nan 8.280 nan 0.000 0.534 165 R N -0.001 120.334 120.500 -0.275 0.000 4.000 165 R HA -0.241 4.103 4.340 0.006 0.000 0.362 165 R C -0.621 175.475 176.300 -0.340 0.000 1.183 165 R CA 1.141 57.087 56.100 -0.257 0.000 1.011 165 R CB -2.202 27.996 30.300 -0.170 0.000 1.501 165 R HN 0.388 nan 8.270 nan 0.000 0.553 166 D N 0.095 120.124 120.400 -0.619 0.000 3.007 166 D HA 0.148 4.792 4.640 0.006 0.000 0.363 166 D C -0.875 175.350 176.300 -0.125 0.000 1.474 166 D CA -0.479 53.305 54.000 -0.360 0.000 0.767 166 D CB 0.386 40.985 40.800 -0.335 0.000 1.227 166 D HN 0.067 nan 8.370 nan 0.000 0.471 167 L N 2.252 123.572 121.223 0.162 0.000 2.513 167 L HA 0.260 4.603 4.340 0.006 0.000 0.272 167 L C -0.023 176.735 176.870 -0.187 0.000 1.187 167 L CA 0.979 55.996 54.840 0.295 0.000 0.895 167 L CB -0.176 42.174 42.059 0.486 0.000 1.147 167 L HN 0.206 nan 8.230 nan 0.000 0.483 168 K N 2.954 123.223 120.400 -0.218 0.000 2.642 168 K HA 0.407 4.730 4.320 0.006 0.000 0.290 168 K C -2.829 173.713 176.600 -0.097 0.000 1.006 168 K CA -1.415 54.565 56.287 -0.512 0.000 0.869 168 K CB 0.671 32.787 32.500 -0.640 0.000 1.499 168 K HN 0.033 nan 8.250 nan 0.000 0.403 169 P HA -0.119 nan 4.420 nan 0.000 0.222 169 P C 0.357 177.763 177.300 0.177 0.000 1.147 169 P CA 1.217 64.406 63.100 0.148 0.000 0.790 169 P CB 0.153 31.995 31.700 0.236 0.000 0.780 170 E N -0.700 119.575 120.200 0.125 0.000 2.204 170 E HA -0.127 4.226 4.350 0.006 0.000 0.195 170 E C 1.191 177.835 176.600 0.072 0.000 0.990 170 E CA 0.893 57.321 56.400 0.047 0.000 0.821 170 E CB -0.649 28.991 29.700 -0.100 0.000 0.750 170 E HN 0.241 nan 8.360 nan 0.000 0.477 171 N N -0.373 118.372 118.700 0.076 0.000 2.280 171 N HA 0.125 4.868 4.740 0.006 0.000 0.192 171 N C -0.717 174.870 175.510 0.127 0.000 1.109 171 N CA 0.186 53.304 53.050 0.114 0.000 0.855 171 N CB 0.518 39.097 38.487 0.153 0.000 0.974 171 N HN 0.085 nan 8.380 nan 0.000 0.482 172 L N 1.176 122.464 121.223 0.108 0.000 2.298 172 L HA 0.476 4.819 4.340 0.006 0.000 0.284 172 L C -0.498 176.440 176.870 0.113 0.000 1.013 172 L CA -0.608 54.284 54.840 0.086 0.000 0.824 172 L CB 1.505 43.582 42.059 0.029 0.000 1.221 172 L HN -0.224 nan 8.230 nan 0.000 0.418 173 L N 4.139 125.441 121.223 0.131 0.000 2.334 173 L HA 0.499 4.842 4.340 0.006 0.000 0.275 173 L C -0.226 176.726 176.870 0.136 0.000 1.036 173 L CA -0.681 54.253 54.840 0.156 0.000 0.807 173 L CB 1.804 43.971 42.059 0.180 0.000 1.231 173 L HN 0.375 nan 8.230 nan 0.000 0.438 174 I N 1.879 122.540 120.570 0.153 0.000 2.315 174 I HA 0.193 4.367 4.170 0.006 0.000 0.291 174 I C -0.024 176.165 176.117 0.120 0.000 1.006 174 I CA -0.617 60.770 61.300 0.145 0.000 1.265 174 I CB 0.752 38.852 38.000 0.166 0.000 1.387 174 I HN 0.592 nan 8.210 nan 0.000 0.475 175 D N 5.128 125.610 120.400 0.137 0.000 2.478 175 D HA 0.107 4.751 4.640 0.006 0.000 0.269 175 D C 0.471 176.823 176.300 0.087 0.000 1.232 175 D CA -0.364 53.706 54.000 0.117 0.000 1.059 175 D CB 0.631 41.517 40.800 0.143 0.000 1.104 175 D HN 0.451 nan 8.370 nan 0.000 0.566 176 Q N -1.529 118.321 119.800 0.083 0.000 2.472 176 Q HA -0.041 4.302 4.340 0.006 0.000 0.208 176 Q C 0.998 177.013 176.000 0.024 0.000 0.958 176 Q CA 0.829 56.665 55.803 0.055 0.000 0.932 176 Q CB 0.053 28.835 28.738 0.072 0.000 1.007 176 Q HN 0.409 nan 8.270 nan 0.000 0.508 177 Q N -1.309 118.541 119.800 0.084 0.000 2.282 177 Q HA 0.185 4.528 4.340 0.006 0.000 0.206 177 Q C 0.783 176.900 176.000 0.196 0.000 0.878 177 Q CA 0.541 56.425 55.803 0.134 0.000 0.944 177 Q CB 1.134 29.982 28.738 0.183 0.000 1.100 177 Q HN 0.411 nan 8.270 nan 0.000 0.509 178 G N -0.795 108.077 108.800 0.120 0.000 2.176 178 G HA2 -0.312 3.651 3.960 0.006 0.000 0.253 178 G HA3 -0.312 3.651 3.960 0.006 0.000 0.253 178 G C -0.317 174.720 174.900 0.228 0.000 0.979 178 G CA -0.183 44.952 45.100 0.060 0.000 0.641 178 G HN 0.287 nan 8.290 nan 0.000 0.530 179 Y N 0.870 121.314 120.300 0.239 0.000 2.316 179 Y HA 0.630 5.183 4.550 0.006 0.000 0.324 179 Y C 1.438 177.425 175.900 0.145 0.000 1.267 179 Y CA -0.470 57.755 58.100 0.208 0.000 1.311 179 Y CB 0.681 39.247 38.460 0.176 0.000 1.267 179 Y HN 0.401 nan 8.280 nan 0.000 0.516 180 I N -0.363 120.308 120.570 0.168 0.000 2.664 180 I HA 0.580 4.753 4.170 0.006 0.000 0.308 180 I C -1.079 175.157 176.117 0.198 0.000 0.984 180 I CA -1.041 60.326 61.300 0.112 0.000 1.213 180 I CB 1.726 39.706 38.000 -0.034 0.000 1.379 180 I HN 0.434 nan 8.210 nan 0.000 0.501 181 K N 4.173 124.679 120.400 0.175 0.000 2.426 181 K HA 0.482 4.806 4.320 0.006 0.000 0.254 181 K C -1.250 175.451 176.600 0.167 0.000 0.936 181 K CA -0.799 55.611 56.287 0.204 0.000 0.801 181 K CB 2.781 35.396 32.500 0.191 0.000 1.139 181 K HN 0.490 nan 8.250 nan 0.000 0.424 182 V N 2.830 122.845 119.914 0.169 0.000 2.508 182 V HA 0.277 4.401 4.120 0.006 0.000 0.281 182 V C 0.381 176.626 176.094 0.252 0.000 1.041 182 V CA -0.150 62.219 62.300 0.115 0.000 1.016 182 V CB 0.752 32.545 31.823 -0.049 0.000 0.984 182 V HN 0.910 nan 8.190 nan 0.000 0.478 183 A N 3.650 126.617 122.820 0.245 0.000 2.347 183 A HA 0.753 5.077 4.320 0.006 0.000 0.301 183 A C -0.039 177.746 177.584 0.335 0.000 1.163 183 A CA -0.515 51.713 52.037 0.318 0.000 0.860 183 A CB 0.781 19.918 19.000 0.229 0.000 1.367 183 A HN 0.848 nan 8.150 nan 0.000 0.461 184 D N -1.955 118.641 120.400 0.327 0.000 5.070 184 D HA -0.154 4.489 4.640 0.006 0.000 0.239 184 D C -1.077 175.359 176.300 0.227 0.000 1.194 184 D CA 0.714 54.843 54.000 0.216 0.000 1.284 184 D CB -0.758 40.079 40.800 0.063 0.000 0.729 184 D HN 0.400 nan 8.370 nan 0.000 0.365 185 F N 1.608 121.622 119.950 0.107 0.000 2.772 185 F HA 0.371 4.901 4.527 0.005 0.000 0.302 185 F C 2.025 177.797 175.800 -0.047 0.000 1.136 185 F CA 0.141 58.221 58.000 0.132 0.000 1.322 185 F CB 0.771 39.887 39.000 0.192 0.000 0.967 185 F HN 0.405 nan 8.300 nan 0.000 0.513 186 G N -0.425 108.262 108.800 -0.188 0.000 2.448 186 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 186 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 186 G C 1.033 175.509 174.900 -0.705 0.000 1.127 186 G CA 0.797 45.617 45.100 -0.467 0.000 0.766 186 G HN 0.303 nan 8.290 nan 0.000 0.552 187 F N 0.892 120.673 119.950 -0.282 0.000 2.654 187 F HA 0.602 5.132 4.527 0.005 0.000 0.303 187 F C 1.308 176.958 175.800 -0.250 0.000 1.099 187 F CA -1.314 56.449 58.000 -0.394 0.000 1.270 187 F CB 0.008 38.737 39.000 -0.451 0.000 1.024 187 F HN 0.134 nan 8.300 nan 0.000 0.548 188 A N 1.389 124.222 122.820 0.022 0.000 2.407 188 A HA 0.487 4.810 4.320 0.006 0.000 0.248 188 A C 0.232 177.926 177.584 0.182 0.000 1.082 188 A CA -0.047 52.073 52.037 0.139 0.000 0.785 188 A CB 0.392 19.627 19.000 0.392 0.000 1.020 188 A HN 0.300 nan 8.150 nan 0.000 0.489 189 K N 1.216 121.707 120.400 0.151 0.000 2.525 189 K HA 0.340 4.663 4.320 0.006 0.000 0.254 189 K C -0.834 175.819 176.600 0.087 0.000 0.934 189 K CA -0.621 55.760 56.287 0.157 0.000 0.802 189 K CB 1.587 34.158 32.500 0.119 0.000 1.295 189 K HN 0.748 nan 8.250 nan 0.000 0.433 190 R N 3.190 123.750 120.500 0.099 0.000 2.272 190 R HA 0.256 4.600 4.340 0.006 0.000 0.334 190 R C -1.250 175.039 176.300 -0.017 0.000 1.117 190 R CA -0.177 55.894 56.100 -0.049 0.000 0.966 190 R CB 0.626 30.771 30.300 -0.258 0.000 1.049 190 R HN 0.321 nan 8.270 nan 0.000 0.477 191 V N 4.682 124.553 119.914 -0.071 0.000 2.733 191 V HA 0.238 4.361 4.120 0.006 0.000 0.306 191 V C -0.093 175.935 176.094 -0.110 0.000 1.084 191 V CA -0.622 61.636 62.300 -0.071 0.000 0.905 191 V CB 2.104 33.871 31.823 -0.093 0.000 1.010 191 V HN 0.835 nan 8.190 nan 0.000 0.424 192 K N 3.162 123.511 120.400 -0.085 0.000 2.242 192 K HA 0.283 4.607 4.320 0.006 0.000 0.200 192 K C 1.089 177.627 176.600 -0.104 0.000 1.050 192 K CA 0.932 57.166 56.287 -0.090 0.000 0.981 192 K CB 0.544 33.009 32.500 -0.058 0.000 0.795 192 K HN 0.842 nan 8.250 nan 0.000 0.477 193 G N 1.324 110.058 108.800 -0.111 0.000 2.975 193 G HA2 0.134 4.098 3.960 0.006 0.000 0.159 193 G HA3 0.134 4.098 3.960 0.006 0.000 0.159 193 G C -0.422 174.322 174.900 -0.261 0.000 1.525 193 G CA -0.425 44.589 45.100 -0.142 0.000 1.075 193 G HN 0.195 nan 8.290 nan 0.000 0.574 194 R N -1.670 118.601 120.500 -0.381 0.000 2.549 194 R HA 0.722 5.066 4.340 0.006 0.000 0.267 194 R C -0.676 175.001 176.300 -1.037 0.000 1.045 194 R CA -0.442 55.240 56.100 -0.697 0.000 1.115 194 R CB 1.217 31.054 30.300 -0.772 0.000 1.121 194 R HN 0.434 nan 8.270 nan 0.000 0.543 195 T N -0.818 112.957 114.554 -1.298 0.000 2.812 195 T HA 0.549 4.902 4.350 0.006 0.000 0.294 195 T C -1.511 172.426 174.700 -1.272 0.000 1.159 195 T CA -0.711 60.719 62.100 -1.116 0.000 1.008 195 T CB 1.069 69.587 68.868 -0.583 0.000 1.289 195 T HN 0.582 nan 8.240 nan 0.000 0.514 199 C N 1.672 120.794 119.300 -0.297 0.000 3.253 199 C HA 0.999 5.463 4.460 0.006 0.000 0.342 199 C C 0.160 174.812 174.990 -0.563 0.000 1.306 199 C CA 0.185 58.837 59.018 -0.611 0.000 1.207 199 C CB 0.990 28.072 27.740 -1.097 0.000 1.479 199 C HN 1.869 nan 8.230 nan 0.000 0.469 200 G N 0.630 109.046 108.800 -0.639 0.000 2.331 200 G HA2 0.463 4.427 3.960 0.006 0.000 0.479 200 G HA3 0.463 4.427 3.960 0.006 0.000 0.479 200 G C -0.920 173.907 174.900 -0.122 0.000 1.262 200 G CA -0.026 44.892 45.100 -0.304 0.000 1.029 200 G HN 1.563 nan 8.290 nan 0.000 0.487 201 T N 2.286 116.851 114.554 0.019 0.000 2.824 201 T HA 0.612 4.965 4.350 0.006 0.000 0.282 201 T C -1.449 173.381 174.700 0.217 0.000 0.993 201 T CA -0.675 61.496 62.100 0.118 0.000 0.967 201 T CB 2.408 71.349 68.868 0.121 0.000 0.960 201 T HN 0.269 nan 8.240 nan 0.000 0.441 202 P HA -0.154 nan 4.420 nan 0.000 0.217 202 P C 1.197 178.685 177.300 0.314 0.000 1.162 202 P CA 1.225 64.524 63.100 0.331 0.000 0.901 202 P CB 0.279 32.110 31.700 0.218 0.000 0.793 203 E N -2.330 118.053 120.200 0.305 0.000 2.209 203 E HA -0.180 4.174 4.350 0.006 0.000 0.196 203 E C 1.307 178.017 176.600 0.183 0.000 0.993 203 E CA 1.140 57.699 56.400 0.264 0.000 0.819 203 E CB -0.646 29.220 29.700 0.277 0.000 0.745 203 E HN 0.454 nan 8.360 nan 0.000 0.477 204 Y N -0.527 119.928 120.300 0.259 0.000 2.458 204 Y HA 0.236 4.789 4.550 0.006 0.000 0.256 204 Y C 0.198 176.258 175.900 0.266 0.000 1.159 204 Y CA -0.243 58.037 58.100 0.300 0.000 1.261 204 Y CB 0.395 38.989 38.460 0.222 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 0.957 122.297 121.223 0.195 0.000 2.367 205 L HA 0.355 4.698 4.340 0.006 0.000 0.275 205 L C 0.701 177.323 176.870 -0.413 0.000 1.129 205 L CA -0.746 54.036 54.840 -0.097 0.000 0.839 205 L CB 0.563 42.519 42.059 -0.172 0.000 1.133 205 L HN 0.084 nan 8.230 nan 0.000 0.453 206 A N 5.722 128.108 122.820 -0.723 0.000 2.425 206 A HA 0.284 4.608 4.320 0.006 0.000 0.242 206 A C -1.552 175.492 177.584 -0.900 0.000 1.077 206 A CA -1.052 50.203 52.037 -1.303 0.000 0.781 206 A CB 0.017 18.509 19.000 -0.848 0.000 1.020 206 A HN 0.612 nan 8.150 nan 0.000 0.494 207 P HA -0.217 nan 4.420 nan 0.000 0.216 207 P C 1.292 178.352 177.300 -0.401 0.000 1.150 207 P CA 1.718 64.476 63.100 -0.570 0.000 0.843 207 P CB 0.083 31.491 31.700 -0.486 0.000 0.787 208 E N -0.018 119.957 120.200 -0.375 0.000 2.204 208 E HA -0.129 4.224 4.350 0.006 0.000 0.194 208 E C 1.945 178.385 176.600 -0.266 0.000 0.989 208 E CA 1.056 57.312 56.400 -0.240 0.000 0.824 208 E CB -1.124 28.485 29.700 -0.152 0.000 0.756 208 E HN 0.286 nan 8.360 nan 0.000 0.477 209 I N 1.177 121.479 120.570 -0.447 0.000 2.163 209 I HA -0.225 3.949 4.170 0.006 0.000 0.240 209 I C 2.700 178.613 176.117 -0.341 0.000 1.081 209 I CA 0.934 61.946 61.300 -0.480 0.000 1.353 209 I CB -0.306 37.293 38.000 -0.670 0.000 1.054 209 I HN -0.027 nan 8.210 nan 0.000 0.407 210 I N 0.638 120.964 120.570 -0.408 0.000 2.236 210 I HA -0.312 3.862 4.170 0.006 0.000 0.249 210 I C 1.977 177.931 176.117 -0.272 0.000 1.102 210 I CA 1.649 62.694 61.300 -0.425 0.000 1.365 210 I CB -0.239 37.482 38.000 -0.464 0.000 1.051 210 I HN 0.237 nan 8.210 nan 0.000 0.420 211 L N -0.848 120.250 121.223 -0.207 0.000 2.628 211 L HA 0.150 4.493 4.340 0.006 0.000 0.229 211 L C 1.092 177.921 176.870 -0.069 0.000 1.137 211 L CA -0.021 54.743 54.840 -0.126 0.000 0.909 211 L CB 0.165 42.157 42.059 -0.112 0.000 1.137 211 L HN 0.162 nan 8.230 nan 0.000 0.470 212 S N -0.199 115.464 115.700 -0.061 0.000 3.787 212 S HA -0.176 4.298 4.470 0.006 0.000 0.321 212 S C 1.177 175.841 174.600 0.106 0.000 1.119 212 S CA 0.712 58.926 58.200 0.023 0.000 0.918 212 S CB -0.812 62.392 63.200 0.007 0.000 0.913 212 S HN 0.505 nan 8.310 nan 0.000 0.506 213 K N 0.462 120.921 120.400 0.098 0.000 2.352 213 K HA 0.355 4.678 4.320 0.006 0.000 0.194 213 K C 0.827 177.524 176.600 0.161 0.000 1.038 213 K CA 0.642 56.999 56.287 0.116 0.000 1.023 213 K CB 0.578 33.098 32.500 0.034 0.000 0.840 213 K HN 0.810 nan 8.250 nan 0.000 0.519 214 G N 1.506 110.381 108.800 0.125 0.000 3.409 214 G HA2 -0.204 3.759 3.960 0.006 0.000 0.686 214 G HA3 -0.204 3.759 3.960 0.006 0.000 0.686 214 G C -0.892 173.845 174.900 -0.272 0.000 1.017 214 G CA -0.329 44.532 45.100 -0.399 0.000 0.854 214 G HN 0.240 nan 8.290 nan 0.000 0.508 215 Y N 0.559 120.580 120.300 -0.464 0.000 2.705 215 Y HA 0.876 5.430 4.550 0.007 0.000 0.332 215 Y C -0.053 175.656 175.900 -0.318 0.000 1.157 215 Y CA -1.053 56.863 58.100 -0.307 0.000 1.091 215 Y CB 0.908 39.223 38.460 -0.241 0.000 1.301 215 Y HN 0.947 nan 8.280 nan 0.000 0.488 216 N N -0.992 117.677 118.700 -0.053 0.000 3.513 216 N HA 0.225 4.968 4.740 0.006 0.000 0.351 216 N C -0.141 175.331 175.510 -0.063 0.000 1.624 216 N CA -0.653 52.313 53.050 -0.139 0.000 0.712 216 N CB 0.392 38.787 38.487 -0.154 0.000 2.106 216 N HN 0.697 nan 8.380 nan 0.000 0.649 217 K N -1.187 119.093 120.400 -0.200 0.000 2.504 217 K HA 0.162 4.485 4.320 0.006 0.000 0.195 217 K C 1.145 177.621 176.600 -0.206 0.000 1.036 217 K CA 0.840 56.891 56.287 -0.394 0.000 0.984 217 K CB -0.325 31.634 32.500 -0.902 0.000 0.788 217 K HN 0.470 nan 8.250 nan 0.000 0.488 218 A N 2.120 124.959 122.820 0.032 0.000 2.070 218 A HA -0.103 4.221 4.320 0.006 0.000 0.220 218 A C 2.344 180.054 177.584 0.211 0.000 1.159 218 A CA 1.545 53.726 52.037 0.240 0.000 0.656 218 A CB -0.689 18.433 19.000 0.203 0.000 0.800 218 A HN 0.320 nan 8.150 nan 0.000 0.453 219 V N -2.570 117.381 119.914 0.061 0.000 2.667 219 V HA -0.145 3.979 4.120 0.006 0.000 0.252 219 V C 1.659 177.802 176.094 0.082 0.000 1.065 219 V CA 2.208 64.521 62.300 0.023 0.000 1.083 219 V CB -0.702 31.016 31.823 -0.175 0.000 0.692 219 V HN 0.333 nan 8.190 nan 0.000 0.468 220 D N 0.003 120.354 120.400 -0.082 0.000 2.144 220 D HA -0.105 4.539 4.640 0.006 0.000 0.200 220 D C 1.767 178.060 176.300 -0.012 0.000 0.978 220 D CA 1.675 55.516 54.000 -0.266 0.000 0.833 220 D CB -0.260 40.055 40.800 -0.809 0.000 0.961 220 D HN 0.738 nan 8.370 nan 0.000 0.470 221 W N 0.109 121.594 121.300 0.308 0.000 2.476 221 W HA -0.015 4.647 4.660 0.004 0.000 0.281 221 W C 2.299 179.033 176.519 0.358 0.000 1.230 221 W CA -0.422 57.147 57.345 0.374 0.000 1.287 221 W CB -0.393 29.256 29.460 0.315 0.000 1.108 221 W HN 0.042 nan 8.180 nan 0.000 0.567 222 W N 1.624 123.147 121.300 0.372 0.000 2.358 222 W HA -0.220 4.444 4.660 0.005 0.000 0.303 222 W C 1.947 178.628 176.519 0.270 0.000 1.208 222 W CA 2.473 59.976 57.345 0.263 0.000 1.274 222 W CB -0.948 28.606 29.460 0.156 0.000 1.138 222 W HN -0.089 nan 8.180 nan 0.000 0.515 223 A N 0.910 124.095 122.820 0.607 0.000 1.969 223 A HA -0.174 4.150 4.320 0.006 0.000 0.218 223 A C 1.961 179.846 177.584 0.501 0.000 1.169 223 A CA 1.587 53.976 52.037 0.587 0.000 0.635 223 A CB -1.062 18.274 19.000 0.560 0.000 0.810 223 A HN 0.328 nan 8.150 nan 0.000 0.445 224 L N 0.250 121.770 121.223 0.495 0.000 2.042 224 L HA -0.059 4.285 4.340 0.006 0.000 0.210 224 L C 2.338 179.383 176.870 0.292 0.000 1.076 224 L CA 2.307 57.412 54.840 0.441 0.000 0.749 224 L CB -1.107 41.302 42.059 0.583 0.000 0.893 224 L HN 0.290 nan 8.230 nan 0.000 0.432 225 G N -1.306 107.598 108.800 0.174 0.000 2.422 225 G HA2 -0.173 3.790 3.960 0.006 0.000 0.218 225 G HA3 -0.173 3.790 3.960 0.006 0.000 0.218 225 G C 1.524 176.405 174.900 -0.030 0.000 1.146 225 G CA 1.000 46.103 45.100 0.005 0.000 0.769 225 G HN 0.341 nan 8.290 nan 0.000 0.547 226 V N 0.766 120.628 119.914 -0.086 0.000 2.261 226 V HA -0.155 3.969 4.120 0.006 0.000 0.246 226 V C 2.674 178.807 176.094 0.065 0.000 1.047 226 V CA 1.708 63.904 62.300 -0.173 0.000 1.015 226 V CB -0.587 30.980 31.823 -0.427 0.000 0.642 226 V HN 0.361 nan 8.190 nan 0.000 0.446 227 L N -0.073 121.361 121.223 0.352 0.000 1.989 227 L HA -0.179 4.165 4.340 0.006 0.000 0.211 227 L C 2.202 179.231 176.870 0.265 0.000 1.071 227 L CA 2.034 57.133 54.840 0.432 0.000 0.749 227 L CB -0.461 41.846 42.059 0.414 0.000 0.890 227 L HN 0.214 nan 8.230 nan 0.000 0.431 228 I N -1.846 118.843 120.570 0.197 0.000 2.226 228 I HA -0.328 3.845 4.170 0.006 0.000 0.245 228 I C 2.331 178.462 176.117 0.022 0.000 1.100 228 I CA 1.493 62.846 61.300 0.088 0.000 1.374 228 I CB -0.468 37.504 38.000 -0.047 0.000 1.057 228 I HN 0.359 nan 8.210 nan 0.000 0.413 229 Y N 1.639 121.906 120.300 -0.056 0.000 2.097 229 Y HA -0.331 4.222 4.550 0.006 0.000 0.282 229 Y C 2.576 178.494 175.900 0.030 0.000 1.152 229 Y CA 2.151 60.263 58.100 0.021 0.000 1.136 229 Y CB -0.391 38.074 38.460 0.009 0.000 0.975 229 Y HN 0.167 nan 8.280 nan 0.000 0.498 230 E N -0.486 119.918 120.200 0.341 0.000 2.153 230 E HA -0.237 4.116 4.350 0.006 0.000 0.194 230 E C 2.178 178.780 176.600 0.004 0.000 0.988 230 E CA 1.484 57.998 56.400 0.191 0.000 0.811 230 E CB -0.190 29.637 29.700 0.212 0.000 0.746 230 E HN 0.561 nan 8.360 nan 0.000 0.466 231 M N -0.388 119.227 119.600 0.026 0.000 2.132 231 M HA -0.112 4.371 4.480 0.006 0.000 0.263 231 M C 2.305 178.529 176.300 -0.126 0.000 1.065 231 M CA 1.476 56.732 55.300 -0.073 0.000 1.122 231 M CB 0.031 32.757 32.600 0.210 0.000 1.365 231 M HN 0.173 nan 8.290 nan 0.000 0.411 232 A N -0.456 122.314 122.820 -0.082 0.000 1.984 232 A HA 0.274 4.597 4.320 0.006 0.000 0.214 232 A C 2.210 179.849 177.584 0.093 0.000 1.173 232 A CA 1.134 53.119 52.037 -0.087 0.000 0.673 232 A CB -0.458 18.267 19.000 -0.460 0.000 0.830 232 A HN 0.434 nan 8.150 nan 0.000 0.453 233 A N -1.741 121.080 122.820 0.002 0.000 1.975 233 A HA 0.388 4.711 4.320 0.006 0.000 0.215 233 A C 2.056 179.409 177.584 -0.385 0.000 1.170 233 A CA 1.544 53.429 52.037 -0.252 0.000 0.656 233 A CB -0.696 17.800 19.000 -0.841 0.000 0.821 233 A HN 1.750 nan 8.150 nan 0.000 0.449 234 G N -2.560 106.059 108.800 -0.300 0.000 2.217 234 G HA2 -0.270 3.693 3.960 0.006 0.000 0.246 234 G HA3 -0.270 3.693 3.960 0.006 0.000 0.246 234 G C 0.133 174.966 174.900 -0.111 0.000 0.990 234 G CA 0.786 45.746 45.100 -0.234 0.000 0.627 234 G HN 1.549 nan 8.290 nan 0.000 0.522 235 Y N -1.391 118.929 120.300 0.034 0.000 2.588 235 Y HA 0.835 5.389 4.550 0.006 0.000 0.343 235 Y C -2.894 173.130 175.900 0.206 0.000 1.065 235 Y CA -3.091 55.024 58.100 0.024 0.000 1.038 235 Y CB 0.735 39.147 38.460 -0.080 0.000 1.297 235 Y HN 0.079 nan 8.280 nan 0.000 0.467 236 P HA 0.248 nan 4.420 nan 0.000 0.278 236 P C -2.292 174.966 177.300 -0.070 0.000 1.258 236 P CA -1.994 61.190 63.100 0.141 0.000 0.811 236 P CB 1.347 33.096 31.700 0.082 0.000 1.063 237 P HA -0.016 nan 4.420 nan 0.000 0.222 237 P C -0.363 176.275 177.300 -1.103 0.000 1.147 237 P CA 1.416 63.587 63.100 -1.549 0.000 0.790 237 P CB -0.011 30.422 31.700 -2.111 0.000 0.780 238 F N 0.851 120.705 119.950 -0.161 0.000 2.716 238 F HA 0.397 4.927 4.527 0.006 0.000 0.354 238 F C -0.177 175.649 175.800 0.043 0.000 1.168 238 F CA -1.356 56.581 58.000 -0.105 0.000 1.045 238 F CB 0.766 39.731 39.000 -0.057 0.000 1.311 238 F HN -0.223 nan 8.300 nan 0.000 0.477 239 F N 0.979 120.971 119.950 0.070 0.000 2.599 239 F HA 1.028 5.558 4.527 0.005 0.000 0.311 239 F C -0.772 175.033 175.800 0.008 0.000 1.076 239 F CA -1.464 56.561 58.000 0.041 0.000 0.937 239 F CB 1.522 40.541 39.000 0.031 0.000 1.282 239 F HN 0.591 nan 8.300 nan 0.000 0.460 240 A N 2.264 125.240 122.820 0.259 0.000 2.493 240 A HA 0.459 4.782 4.320 0.006 0.000 0.300 240 A C -0.772 176.898 177.584 0.144 0.000 1.152 240 A CA -0.440 51.677 52.037 0.133 0.000 0.643 240 A CB 0.523 19.513 19.000 -0.016 0.000 1.316 240 A HN 0.759 nan 8.150 nan 0.000 0.469 241 D N -0.492 119.954 120.400 0.077 0.000 2.323 241 D HA 0.223 4.867 4.640 0.006 0.000 0.209 241 D C 0.114 176.425 176.300 0.019 0.000 0.973 241 D CA 1.283 55.316 54.000 0.055 0.000 0.874 241 D CB 0.327 41.151 40.800 0.040 0.000 0.930 241 D HN 0.307 nan 8.370 nan 0.000 0.521 242 Q N -1.545 118.244 119.800 -0.017 0.000 2.359 242 Q HA 0.283 4.626 4.340 0.006 0.000 0.274 242 Q C -2.042 173.869 176.000 -0.149 0.000 1.074 242 Q CA -2.068 53.701 55.803 -0.057 0.000 0.810 242 Q CB 2.257 30.965 28.738 -0.050 0.000 1.342 242 Q HN -0.232 nan 8.270 nan 0.000 0.427 243 P HA -0.185 nan 4.420 nan 0.000 0.216 243 P C 1.065 177.825 177.300 -0.901 0.000 1.154 243 P CA 1.173 63.950 63.100 -0.538 0.000 0.865 243 P CB 0.135 31.595 31.700 -0.400 0.000 0.789 244 I N -0.686 119.598 120.570 -0.477 0.000 2.286 244 I HA -0.313 3.860 4.170 0.006 0.000 0.248 244 I C 1.963 177.951 176.117 -0.214 0.000 1.115 244 I CA 1.690 62.820 61.300 -0.284 0.000 1.392 244 I CB -0.334 37.633 38.000 -0.055 0.000 1.065 244 I HN -0.071 nan 8.210 nan 0.000 0.418 245 Q N 0.643 120.335 119.800 -0.179 0.000 2.170 245 Q HA -0.161 4.182 4.340 0.006 0.000 0.203 245 Q C 2.224 178.151 176.000 -0.121 0.000 0.976 245 Q CA 1.926 57.660 55.803 -0.116 0.000 0.858 245 Q CB -0.251 28.437 28.738 -0.082 0.000 0.907 245 Q HN 0.582 nan 8.270 nan 0.000 0.433 246 I N -0.160 120.299 120.570 -0.185 0.000 2.226 246 I HA -0.283 3.891 4.170 0.006 0.000 0.245 246 I C 1.737 177.822 176.117 -0.052 0.000 1.100 246 I CA 1.054 62.289 61.300 -0.109 0.000 1.374 246 I CB -0.323 37.610 38.000 -0.112 0.000 1.057 246 I HN 0.174 nan 8.210 nan 0.000 0.413 247 Y N 1.311 121.567 120.300 -0.074 0.000 2.165 247 Y HA -0.239 4.314 4.550 0.006 0.000 0.286 247 Y C 2.527 178.340 175.900 -0.144 0.000 1.155 247 Y CA 0.853 58.879 58.100 -0.123 0.000 1.164 247 Y CB -1.311 37.091 38.460 -0.095 0.000 0.978 247 Y HN 0.278 nan 8.280 nan 0.000 0.513 248 E N 0.223 120.441 120.200 0.029 0.000 2.118 248 E HA -0.197 4.157 4.350 0.006 0.000 0.195 248 E C 2.073 178.632 176.600 -0.068 0.000 0.992 248 E CA 1.263 57.649 56.400 -0.024 0.000 0.804 248 E CB -0.164 29.520 29.700 -0.027 0.000 0.741 248 E HN 0.493 nan 8.360 nan 0.000 0.458 249 K N 0.538 120.887 120.400 -0.084 0.000 2.001 249 K HA -0.094 4.229 4.320 0.006 0.000 0.208 249 K C 2.215 178.636 176.600 -0.298 0.000 1.048 249 K CA 0.978 57.211 56.287 -0.089 0.000 0.932 249 K CB -0.149 32.368 32.500 0.028 0.000 0.715 249 K HN 0.060 nan 8.250 nan 0.000 0.437 250 I N 1.224 121.448 120.570 -0.576 0.000 2.151 250 I HA -0.296 3.878 4.170 0.006 0.000 0.243 250 I C 2.343 178.220 176.117 -0.400 0.000 1.080 250 I CA 1.388 62.172 61.300 -0.861 0.000 1.339 250 I CB -0.479 37.175 38.000 -0.577 0.000 1.039 250 I HN 0.056 nan 8.210 nan 0.000 0.409 251 V N -1.653 118.111 119.914 -0.250 0.000 2.809 251 V HA -0.139 3.984 4.120 0.006 0.000 0.256 251 V C 2.488 178.523 176.094 -0.098 0.000 1.080 251 V CA 1.562 63.764 62.300 -0.165 0.000 1.102 251 V CB -0.869 30.875 31.823 -0.132 0.000 0.705 251 V HN 0.546 nan 8.190 nan 0.000 0.475 252 S N 1.262 116.909 115.700 -0.087 0.000 2.419 252 S HA 0.062 4.535 4.470 0.006 0.000 0.235 252 S C 1.990 176.586 174.600 -0.007 0.000 1.019 252 S CA 1.769 59.945 58.200 -0.040 0.000 0.982 252 S CB -0.806 62.376 63.200 -0.030 0.000 0.789 252 S HN 2.046 nan 8.310 nan 0.000 0.490 253 G N 0.551 109.360 108.800 0.016 0.000 2.157 253 G HA2 -0.217 3.746 3.960 0.006 0.000 0.248 253 G HA3 -0.217 3.746 3.960 0.006 0.000 0.248 253 G C -0.128 174.821 174.900 0.081 0.000 0.979 253 G CA 0.331 45.470 45.100 0.066 0.000 0.650 253 G HN 0.642 nan 8.290 nan 0.000 0.529 254 K N -0.064 120.384 120.400 0.080 0.000 2.244 254 K HA 0.718 5.042 4.320 0.006 0.000 0.260 254 K C -0.833 175.807 176.600 0.067 0.000 0.951 254 K CA -0.707 55.608 56.287 0.047 0.000 0.826 254 K CB 3.076 35.582 32.500 0.011 0.000 1.108 254 K HN 0.457 nan 8.250 nan 0.000 0.433 255 V N 3.065 122.923 119.914 -0.094 0.000 2.888 255 V HA 0.474 4.597 4.120 0.006 0.000 0.309 255 V C -1.489 174.290 176.094 -0.525 0.000 1.114 255 V CA -0.829 61.271 62.300 -0.335 0.000 0.940 255 V CB 2.022 33.552 31.823 -0.488 0.000 1.021 255 V HN 0.733 nan 8.190 nan 0.000 0.426 256 R N 4.812 125.006 120.500 -0.510 0.000 2.445 256 R HA 0.589 4.933 4.340 0.006 0.000 0.308 256 R C -1.588 174.447 176.300 -0.442 0.000 0.961 256 R CA -0.354 55.501 56.100 -0.408 0.000 0.862 256 R CB 1.777 31.956 30.300 -0.201 0.000 1.144 256 R HN 0.641 nan 8.270 nan 0.000 0.447 257 F N 2.818 122.694 119.950 -0.124 0.000 2.422 257 F HA 0.395 4.925 4.527 0.005 0.000 0.333 257 F C -1.529 173.955 175.800 -0.526 0.000 1.095 257 F CA -2.724 55.036 58.000 -0.401 0.000 1.038 257 F CB 0.479 39.279 39.000 -0.334 0.000 1.156 257 F HN 0.285 nan 8.300 nan 0.000 0.483 258 P HA 0.056 nan 4.420 nan 0.000 0.269 258 P C 0.571 177.603 177.300 -0.446 0.000 1.209 258 P CA -0.038 62.709 63.100 -0.589 0.000 0.776 258 P CB 0.668 31.777 31.700 -0.985 0.000 0.876 259 S N 0.958 116.550 115.700 -0.180 0.000 2.474 259 S HA -0.206 4.268 4.470 0.006 0.000 0.235 259 S C 1.441 176.041 174.600 -0.001 0.000 0.997 259 S CA 1.188 59.352 58.200 -0.061 0.000 0.949 259 S CB -1.283 61.919 63.200 0.005 0.000 0.766 259 S HN 0.703 nan 8.310 nan 0.000 0.517 260 H N -1.159 117.927 119.070 0.026 0.000 2.555 260 H HA 0.364 4.923 4.556 0.006 0.000 0.269 260 H C -0.131 175.318 175.328 0.201 0.000 0.988 260 H CA -0.361 55.742 56.048 0.092 0.000 1.178 260 H CB -0.531 29.281 29.762 0.084 0.000 1.373 260 H HN 0.285 nan 8.280 nan 0.000 0.588 261 F N 3.053 122.819 119.950 -0.307 0.000 2.504 261 F HA 0.140 4.670 4.527 0.006 0.000 0.369 261 F C 0.927 176.640 175.800 -0.145 0.000 1.082 261 F CA -1.099 56.746 58.000 -0.259 0.000 1.216 261 F CB 0.415 39.179 39.000 -0.393 0.000 1.108 261 F HN 0.289 nan 8.300 nan 0.000 0.554 262 S N 1.311 117.038 115.700 0.045 0.000 2.566 262 S HA 0.013 4.487 4.470 0.006 0.000 0.280 262 S C 1.332 175.916 174.600 -0.027 0.000 1.343 262 S CA -0.115 58.103 58.200 0.031 0.000 1.036 262 S CB 0.777 64.025 63.200 0.079 0.000 0.866 262 S HN 0.729 nan 8.310 nan 0.000 0.526 263 S N 0.989 116.680 115.700 -0.015 0.000 2.423 263 S HA -0.142 4.331 4.470 0.006 0.000 0.231 263 S C 1.042 175.611 174.600 -0.053 0.000 1.014 263 S CA 1.121 59.292 58.200 -0.048 0.000 0.965 263 S CB -0.694 62.494 63.200 -0.021 0.000 0.785 263 S HN 0.768 nan 8.310 nan 0.000 0.495 264 D N 1.436 121.845 120.400 0.015 0.000 2.144 264 D HA -0.019 4.624 4.640 0.006 0.000 0.199 264 D C 1.849 178.143 176.300 -0.011 0.000 0.984 264 D CA 0.818 54.877 54.000 0.099 0.000 0.834 264 D CB -0.503 40.430 40.800 0.222 0.000 0.955 264 D HN 0.384 nan 8.370 nan 0.000 0.465 265 L N 1.291 122.360 121.223 -0.257 0.000 2.056 265 L HA -0.120 4.223 4.340 0.006 0.000 0.207 265 L C 1.902 178.369 176.870 -0.672 0.000 1.078 265 L CA 1.743 56.086 54.840 -0.829 0.000 0.749 265 L CB -0.362 41.107 42.059 -0.983 0.000 0.901 265 L HN -0.151 nan 8.230 nan 0.000 0.433 266 K N -0.527 119.541 120.400 -0.553 0.000 2.032 266 K HA -0.252 4.071 4.320 0.006 0.000 0.209 266 K C 1.894 178.159 176.600 -0.557 0.000 1.048 266 K CA 1.965 57.751 56.287 -0.836 0.000 0.927 266 K CB -0.364 31.707 32.500 -0.715 0.000 0.712 266 K HN 0.483 nan 8.250 nan 0.000 0.441 267 D N 0.779 121.003 120.400 -0.293 0.000 2.144 267 D HA -0.143 4.500 4.640 0.006 0.000 0.200 267 D C 1.869 178.017 176.300 -0.254 0.000 0.978 267 D CA 0.530 54.435 54.000 -0.157 0.000 0.833 267 D CB 0.089 40.899 40.800 0.016 0.000 0.961 267 D HN 0.045 nan 8.370 nan 0.000 0.470 268 L N 0.293 121.291 121.223 -0.376 0.000 2.017 268 L HA -0.133 4.210 4.340 0.006 0.000 0.208 268 L C 2.154 178.752 176.870 -0.453 0.000 1.073 268 L CA 1.265 55.702 54.840 -0.672 0.000 0.745 268 L CB -0.385 41.261 42.059 -0.689 0.000 0.894 268 L HN 0.279 nan 8.230 nan 0.000 0.432 269 L N -0.644 120.355 121.223 -0.373 0.000 2.201 269 L HA -0.184 4.159 4.340 0.006 0.000 0.212 269 L C 2.706 179.538 176.870 -0.064 0.000 1.105 269 L CA 0.828 55.559 54.840 -0.181 0.000 0.775 269 L CB -0.383 41.639 42.059 -0.061 0.000 0.913 269 L HN 0.273 nan 8.230 nan 0.000 0.440 270 R N -0.128 120.322 120.500 -0.084 0.000 2.153 270 R HA -0.070 4.274 4.340 0.006 0.000 0.218 270 R C 1.705 177.941 176.300 -0.105 0.000 1.072 270 R CA 1.131 57.234 56.100 0.004 0.000 0.990 270 R CB -0.092 30.225 30.300 0.028 0.000 0.889 270 R HN 0.483 nan 8.270 nan 0.000 0.452 271 N N -0.278 118.249 118.700 -0.288 0.000 2.395 271 N HA 0.016 4.759 4.740 0.006 0.000 0.175 271 N C 1.436 176.826 175.510 -0.201 0.000 1.029 271 N CA 0.308 53.105 53.050 -0.422 0.000 0.897 271 N CB 0.281 38.014 38.487 -1.255 0.000 0.991 271 N HN 0.066 nan 8.380 nan 0.000 0.441 272 L N 0.331 121.467 121.223 -0.144 0.000 2.068 272 L HA 0.040 4.383 4.340 0.006 0.000 0.204 272 L C 0.718 177.558 176.870 -0.049 0.000 1.076 272 L CA 0.736 55.586 54.840 0.015 0.000 0.753 272 L CB -0.124 41.953 42.059 0.030 0.000 0.910 272 L HN 0.137 nan 8.230 nan 0.000 0.439 273 L N 1.122 122.204 121.223 -0.234 0.000 2.873 273 L HA 0.116 4.460 4.340 0.006 0.000 0.236 273 L C 0.012 176.857 176.870 -0.042 0.000 1.375 273 L CA -0.284 54.203 54.840 -0.589 0.000 1.239 273 L CB -0.420 41.261 42.059 -0.630 0.000 1.603 273 L HN 0.173 nan 8.230 nan 0.000 0.430 274 Q N -0.059 119.867 119.800 0.210 0.000 2.368 274 Q HA 0.199 4.542 4.340 0.006 0.000 0.256 274 Q C 0.583 176.813 176.000 0.384 0.000 0.980 274 Q CA -0.163 55.789 55.803 0.247 0.000 0.887 274 Q CB 1.741 30.572 28.738 0.154 0.000 1.221 274 Q HN 0.182 nan 8.270 nan 0.000 0.458 275 V N 2.654 122.764 119.914 0.327 0.000 2.287 275 V HA -0.166 3.958 4.120 0.006 0.000 0.248 275 V C 0.810 176.971 176.094 0.112 0.000 1.053 275 V CA 1.922 64.334 62.300 0.187 0.000 1.027 275 V CB -0.441 31.442 31.823 0.101 0.000 0.646 275 V HN 0.833 nan 8.190 nan 0.000 0.447 276 D N 0.259 120.725 120.400 0.110 0.000 2.342 276 D HA 0.061 4.705 4.640 0.006 0.000 0.260 276 D C 1.019 177.379 176.300 0.099 0.000 1.278 276 D CA 0.231 54.281 54.000 0.082 0.000 0.910 276 D CB 1.056 41.901 40.800 0.074 0.000 1.079 276 D HN 0.210 nan 8.370 nan 0.000 0.496 277 L N 2.967 124.238 121.223 0.079 0.000 2.265 277 L HA -0.168 4.176 4.340 0.006 0.000 0.215 277 L C 2.535 179.456 176.870 0.085 0.000 1.117 277 L CA 1.371 56.264 54.840 0.089 0.000 0.782 277 L CB -0.483 41.611 42.059 0.059 0.000 0.914 277 L HN 0.483 nan 8.230 nan 0.000 0.441 278 T N -3.623 110.973 114.554 0.070 0.000 3.118 278 T HA -0.076 4.277 4.350 0.006 0.000 0.260 278 T C 1.572 176.323 174.700 0.084 0.000 1.139 278 T CA 0.744 62.883 62.100 0.065 0.000 1.085 278 T CB 0.018 68.916 68.868 0.049 0.000 0.934 278 T HN 0.272 nan 8.240 nan 0.000 0.518 279 K N -0.203 120.261 120.400 0.106 0.000 2.380 279 K HA 0.297 4.620 4.320 0.006 0.000 0.198 279 K C 0.861 177.575 176.600 0.191 0.000 1.070 279 K CA -0.384 55.984 56.287 0.135 0.000 1.040 279 K CB 0.589 33.155 32.500 0.109 0.000 0.903 279 K HN 0.160 nan 8.250 nan 0.000 0.549 280 R N 1.527 122.141 120.500 0.190 0.000 2.370 280 R HA 0.055 4.399 4.340 0.006 0.000 0.309 280 R C -0.757 175.720 176.300 0.295 0.000 1.059 280 R CA -0.359 55.883 56.100 0.238 0.000 0.981 280 R CB 0.145 30.600 30.300 0.258 0.000 0.972 280 R HN -0.172 nan 8.270 nan 0.000 0.437 281 F N 3.247 123.205 119.950 0.013 0.000 2.623 281 F HA 0.030 4.560 4.527 0.006 0.000 0.386 281 F C 1.751 177.407 175.800 -0.240 0.000 1.068 281 F CA 1.749 59.694 58.000 -0.091 0.000 1.265 281 F CB 0.612 39.556 39.000 -0.093 0.000 1.026 281 F HN 0.901 nan 8.300 nan 0.000 0.568 282 G N 2.839 111.426 108.800 -0.356 0.000 2.279 282 G HA2 -0.357 3.606 3.960 0.006 0.000 0.223 282 G HA3 -0.357 3.606 3.960 0.006 0.000 0.223 282 G C 1.070 175.869 174.900 -0.168 0.000 1.015 282 G CA 0.339 44.991 45.100 -0.747 0.000 0.621 282 G HN 0.620 nan 8.290 nan 0.000 0.506 283 N N 0.265 118.967 118.700 0.003 0.000 2.236 283 N HA 0.355 5.099 4.740 0.006 0.000 0.196 283 N C 1.085 176.610 175.510 0.025 0.000 1.114 283 N CA 0.090 53.188 53.050 0.079 0.000 0.859 283 N CB -0.002 38.565 38.487 0.132 0.000 0.982 283 N HN 0.578 nan 8.380 nan 0.000 0.493 284 L N 0.439 121.649 121.223 -0.022 0.000 2.472 284 L HA 0.280 4.624 4.340 0.006 0.000 0.256 284 L C 1.754 178.595 176.870 -0.049 0.000 1.111 284 L CA -0.699 54.125 54.840 -0.027 0.000 0.800 284 L CB 0.496 42.530 42.059 -0.041 0.000 1.286 284 L HN 0.049 nan 8.230 nan 0.000 0.479 285 K N -0.528 119.848 120.400 -0.041 0.000 2.103 285 K HA -0.181 4.142 4.320 0.006 0.000 0.207 285 K C 1.175 177.737 176.600 -0.062 0.000 1.048 285 K CA 2.085 58.347 56.287 -0.040 0.000 0.930 285 K CB -0.327 32.156 32.500 -0.028 0.000 0.716 285 K HN 0.414 nan 8.250 nan 0.000 0.444 286 N N 0.505 119.148 118.700 -0.095 0.000 2.515 286 N HA 0.061 4.804 4.740 0.006 0.000 0.185 286 N C 0.706 176.121 175.510 -0.159 0.000 1.109 286 N CA 0.886 53.861 53.050 -0.124 0.000 0.903 286 N CB 0.519 38.915 38.487 -0.151 0.000 0.969 286 N HN 0.524 nan 8.380 nan 0.000 0.450 287 G N 0.106 108.812 108.800 -0.157 0.000 2.583 287 G HA2 -0.377 3.586 3.960 0.006 0.000 0.292 287 G HA3 -0.377 3.586 3.960 0.006 0.000 0.292 287 G C 0.858 175.582 174.900 -0.293 0.000 1.203 287 G CA 0.295 45.299 45.100 -0.159 0.000 0.987 287 G HN 0.265 nan 8.290 nan 0.000 0.554 288 V N 1.754 121.512 119.914 -0.259 0.000 3.217 288 V HA 0.017 4.140 4.120 0.006 0.000 0.264 288 V C 2.261 178.127 176.094 -0.379 0.000 1.135 288 V CA 2.596 64.665 62.300 -0.385 0.000 1.142 288 V CB -0.770 30.938 31.823 -0.192 0.000 0.754 288 V HN 0.603 nan 8.190 nan 0.000 0.484 289 N N -0.144 118.377 118.700 -0.300 0.000 2.396 289 N HA -0.128 4.615 4.740 0.006 0.000 0.180 289 N C 1.195 176.546 175.510 -0.264 0.000 1.028 289 N CA 1.028 53.917 53.050 -0.268 0.000 0.893 289 N CB -0.041 38.331 38.487 -0.192 0.000 0.967 289 N HN 0.449 nan 8.380 nan 0.000 0.440 290 D N 0.916 121.087 120.400 -0.382 0.000 2.218 290 D HA -0.081 4.562 4.640 0.006 0.000 0.204 290 D C 1.777 177.826 176.300 -0.417 0.000 0.976 290 D CA 0.793 54.433 54.000 -0.599 0.000 0.853 290 D CB 0.108 40.238 40.800 -1.117 0.000 0.939 290 D HN 0.368 nan 8.370 nan 0.000 0.481 291 I N 0.399 120.811 120.570 -0.263 0.000 2.385 291 I HA -0.124 4.049 4.170 0.006 0.000 0.244 291 I C 2.254 178.462 176.117 0.151 0.000 1.089 291 I CA 0.472 61.799 61.300 0.046 0.000 1.410 291 I CB -0.028 37.886 38.000 -0.143 0.000 1.117 291 I HN -0.172 nan 8.210 nan 0.000 0.429 292 K N 0.933 121.214 120.400 -0.197 0.000 2.152 292 K HA -0.141 4.183 4.320 0.006 0.000 0.206 292 K C 1.165 177.863 176.600 0.163 0.000 1.048 292 K CA 1.177 57.276 56.287 -0.313 0.000 0.933 292 K CB -0.247 31.753 32.500 -0.834 0.000 0.721 292 K HN 0.332 nan 8.250 nan 0.000 0.447 293 N N -0.019 118.757 118.700 0.127 0.000 2.280 293 N HA -0.061 4.682 4.740 0.006 0.000 0.192 293 N C 0.232 175.898 175.510 0.260 0.000 1.109 293 N CA 0.124 53.277 53.050 0.171 0.000 0.855 293 N CB 0.039 38.558 38.487 0.054 0.000 0.974 293 N HN 0.256 nan 8.380 nan 0.000 0.482 294 H N 1.536 120.787 119.070 0.302 0.000 2.790 294 H HA 0.036 4.595 4.556 0.006 0.000 0.358 294 H C 0.931 176.459 175.328 0.333 0.000 1.103 294 H CA 0.744 57.004 56.048 0.354 0.000 1.426 294 H CB 1.299 31.352 29.762 0.484 0.000 1.424 294 H HN -0.083 nan 8.280 nan 0.000 0.599 295 K N 3.095 123.316 120.400 -0.299 0.000 2.063 295 K HA -0.201 4.122 4.320 0.006 0.000 0.208 295 K C 1.933 178.601 176.600 0.114 0.000 1.048 295 K CA 1.612 57.840 56.287 -0.098 0.000 0.928 295 K CB -0.182 32.200 32.500 -0.197 0.000 0.713 295 K HN 0.627 nan 8.250 nan 0.000 0.442 296 W N 0.156 121.527 121.300 0.118 0.000 2.331 296 W HA -0.182 4.481 4.660 0.005 0.000 0.291 296 W C 0.733 177.197 176.519 -0.092 0.000 1.214 296 W CA 1.351 58.694 57.345 -0.002 0.000 1.228 296 W CB -0.100 29.303 29.460 -0.095 0.000 1.135 296 W HN -0.017 nan 8.180 nan 0.000 0.537 297 F N -0.026 120.068 119.950 0.241 0.000 2.645 297 F HA 0.288 4.819 4.527 0.006 0.000 0.300 297 F C 1.952 177.754 175.800 0.003 0.000 1.115 297 F CA 0.429 58.466 58.000 0.060 0.000 1.355 297 F CB -0.924 38.306 39.000 0.383 0.000 1.026 297 F HN -0.054 nan 8.300 nan 0.000 0.536 298 A N -0.312 122.579 122.820 0.119 0.000 2.066 298 A HA -0.118 4.205 4.320 0.006 0.000 0.218 298 A C 2.240 179.826 177.584 0.003 0.000 1.157 298 A CA 1.876 53.963 52.037 0.082 0.000 0.670 298 A CB -0.965 18.060 19.000 0.042 0.000 0.804 298 A HN 0.358 nan 8.150 nan 0.000 0.453 299 T N -3.384 111.127 114.554 -0.071 0.000 3.100 299 T HA 0.080 4.433 4.350 0.006 0.000 0.253 299 T C 0.651 175.254 174.700 -0.161 0.000 1.118 299 T CA 0.708 62.740 62.100 -0.113 0.000 1.058 299 T CB -0.541 68.237 68.868 -0.148 0.000 0.953 299 T HN 0.180 nan 8.240 nan 0.000 0.515 300 T N 3.733 118.159 114.554 -0.213 0.000 2.779 300 T HA 0.179 4.533 4.350 0.006 0.000 0.296 300 T C -0.394 174.010 174.700 -0.493 0.000 0.938 300 T CA -0.333 61.502 62.100 -0.441 0.000 1.119 300 T CB 0.711 69.117 68.868 -0.769 0.000 0.891 300 T HN 0.220 nan 8.240 nan 0.000 0.526 301 D N 2.467 122.656 120.400 -0.352 0.000 2.441 301 D HA 0.116 4.759 4.640 0.006 0.000 0.221 301 D C 0.300 176.480 176.300 -0.201 0.000 1.156 301 D CA -0.721 53.163 54.000 -0.194 0.000 0.896 301 D CB 0.356 41.110 40.800 -0.076 0.000 1.028 301 D HN 0.599 nan 8.370 nan 0.000 0.509 302 W N 3.421 124.731 121.300 0.017 0.000 2.363 302 W HA -0.132 4.532 4.660 0.007 0.000 0.296 302 W C 2.091 178.643 176.519 0.054 0.000 1.212 302 W CA -0.048 57.307 57.345 0.017 0.000 1.260 302 W CB -0.042 29.405 29.460 -0.022 0.000 1.131 302 W HN 0.450 nan 8.180 nan 0.000 0.530 303 I N -0.021 120.678 120.570 0.216 0.000 2.353 303 I HA -0.160 4.013 4.170 0.006 0.000 0.248 303 I C 2.435 178.653 176.117 0.167 0.000 1.119 303 I CA 1.544 62.943 61.300 0.164 0.000 1.417 303 I CB -1.751 36.306 38.000 0.094 0.000 1.078 303 I HN -0.022 nan 8.210 nan 0.000 0.421 304 A N 0.974 123.859 122.820 0.109 0.000 2.014 304 A HA -0.100 4.224 4.320 0.006 0.000 0.218 304 A C 2.206 179.869 177.584 0.132 0.000 1.163 304 A CA 0.859 52.949 52.037 0.089 0.000 0.652 304 A CB -0.380 18.650 19.000 0.050 0.000 0.808 304 A HN 0.227 nan 8.150 nan 0.000 0.449 305 I N -1.390 119.273 120.570 0.155 0.000 2.179 305 I HA -0.226 3.947 4.170 0.006 0.000 0.242 305 I C 2.391 178.723 176.117 0.358 0.000 1.088 305 I CA 1.616 63.063 61.300 0.246 0.000 1.357 305 I CB -1.499 36.567 38.000 0.109 0.000 1.051 305 I HN 0.575 nan 8.210 nan 0.000 0.409 306 Y N 2.128 122.546 120.300 0.197 0.000 2.151 306 Y HA -0.287 4.267 4.550 0.006 0.000 0.284 306 Y C 2.592 178.411 175.900 -0.134 0.000 1.166 306 Y CA 1.938 60.053 58.100 0.025 0.000 1.163 306 Y CB -0.354 38.050 38.460 -0.094 0.000 0.974 306 Y HN 0.268 nan 8.280 nan 0.000 0.511 307 Q N 0.018 119.741 119.800 -0.129 0.000 2.432 307 Q HA 0.031 4.375 4.340 0.006 0.000 0.205 307 Q C -0.026 175.815 176.000 -0.264 0.000 0.945 307 Q CA 0.620 56.286 55.803 -0.229 0.000 0.924 307 Q CB 0.168 28.891 28.738 -0.026 0.000 1.016 307 Q HN 0.455 nan 8.270 nan 0.000 0.503 308 R N -0.668 119.686 120.500 -0.243 0.000 3.532 308 R HA -0.207 4.137 4.340 0.006 0.000 0.284 308 R C 0.236 176.479 176.300 -0.094 0.000 1.140 308 R CA 0.715 56.550 56.100 -0.443 0.000 0.768 308 R CB -1.782 28.049 30.300 -0.781 0.000 1.252 308 R HN 0.134 nan 8.270 nan 0.000 0.454 309 K N 0.025 120.452 120.400 0.044 0.000 2.354 309 K HA 0.157 4.481 4.320 0.006 0.000 0.194 309 K C 0.554 177.220 176.600 0.110 0.000 1.038 309 K CA 0.190 56.510 56.287 0.054 0.000 1.052 309 K CB 0.824 33.339 32.500 0.025 0.000 0.861 309 K HN -0.025 nan 8.250 nan 0.000 0.535 310 V N 2.568 122.615 119.914 0.221 0.000 2.715 310 V HA -0.005 4.118 4.120 0.006 0.000 0.299 310 V C 0.404 176.562 176.094 0.107 0.000 1.054 310 V CA -0.292 62.104 62.300 0.160 0.000 1.077 310 V CB 1.191 33.131 31.823 0.194 0.000 0.972 310 V HN 0.206 nan 8.190 nan 0.000 0.484 311 E N 3.051 123.209 120.200 -0.070 0.000 2.324 311 E HA 0.412 4.766 4.350 0.006 0.000 0.271 311 E C -0.030 176.296 176.600 -0.457 0.000 1.028 311 E CA -0.473 55.819 56.400 -0.179 0.000 0.890 311 E CB 0.952 30.550 29.700 -0.171 0.000 1.004 311 E HN 0.831 nan 8.360 nan 0.000 0.431 312 A N 5.883 128.392 122.820 -0.520 0.000 2.388 312 A HA 0.256 4.580 4.320 0.006 0.000 0.257 312 A C -1.442 175.665 177.584 -0.794 0.000 1.095 312 A CA -1.142 50.324 52.037 -0.952 0.000 0.791 312 A CB 0.329 18.979 19.000 -0.583 0.000 1.029 312 A HN 0.678 nan 8.150 nan 0.000 0.489 313 P HA 0.001 nan 4.420 nan 0.000 0.223 313 P C -0.255 176.746 177.300 -0.498 0.000 1.151 313 P CA 1.069 63.681 63.100 -0.813 0.000 0.787 313 P CB 0.059 30.986 31.700 -1.288 0.000 0.788 314 F N 0.244 119.845 119.950 -0.580 0.000 2.689 314 F HA 0.476 5.006 4.527 0.006 0.000 0.332 314 F C -1.624 174.045 175.800 -0.218 0.000 1.209 314 F CA -1.393 56.410 58.000 -0.329 0.000 1.028 314 F CB 0.902 39.752 39.000 -0.251 0.000 1.291 314 F HN -0.367 nan 8.300 nan 0.000 0.500 315 I N 8.499 128.623 120.570 -0.743 0.000 2.339 315 I HA 0.397 4.571 4.170 0.006 0.000 0.290 315 I C -1.996 173.561 176.117 -0.932 0.000 0.994 315 I CA -1.929 58.974 61.300 -0.661 0.000 1.191 315 I CB 1.721 39.532 38.000 -0.316 0.000 1.343 315 I HN 0.435 nan 8.210 nan 0.000 0.458 316 P HA 0.158 nan 4.420 nan 0.000 0.274 316 P C -0.990 176.197 177.300 -0.188 0.000 1.246 316 P CA -0.678 62.061 63.100 -0.601 0.000 0.795 316 P CB 0.744 32.259 31.700 -0.309 0.000 1.006 317 K N 1.155 121.532 120.400 -0.039 0.000 2.349 317 K HA 0.197 4.520 4.320 0.006 0.000 0.289 317 K C -0.473 176.173 176.600 0.078 0.000 1.064 317 K CA -0.169 56.139 56.287 0.034 0.000 0.947 317 K CB -0.911 31.625 32.500 0.059 0.000 1.007 317 K HN 0.327 nan 8.250 nan 0.000 0.478 318 F N 3.512 123.447 119.950 -0.026 0.000 2.494 318 F HA 0.089 4.619 4.527 0.006 0.000 0.369 318 F C 0.700 176.512 175.800 0.020 0.000 1.098 318 F CA 0.252 58.251 58.000 -0.002 0.000 1.154 318 F CB 0.554 39.550 39.000 -0.007 0.000 1.103 318 F HN 0.459 nan 8.300 nan 0.000 0.549 319 K N 4.139 124.241 120.400 -0.497 0.000 2.537 319 K HA 0.448 4.771 4.320 0.006 0.000 0.206 319 K C -0.194 176.114 176.600 -0.486 0.000 1.041 319 K CA 0.284 56.367 56.287 -0.339 0.000 1.090 319 K CB 0.453 32.867 32.500 -0.145 0.000 0.833 319 K HN 0.905 nan 8.250 nan 0.000 0.493 320 G N 0.666 108.821 108.800 -1.075 0.000 2.515 320 G HA2 -0.121 3.843 3.960 0.006 0.000 0.686 320 G HA3 -0.121 3.843 3.960 0.006 0.000 0.686 320 G C -2.540 172.053 174.900 -0.511 0.000 1.274 320 G CA -0.744 43.986 45.100 -0.616 0.000 0.874 320 G HN -0.066 nan 8.290 nan 0.000 0.631 321 P HA 0.152 nan 4.420 nan 0.000 0.227 321 P C 1.334 178.638 177.300 0.006 0.000 1.161 321 P CA 1.700 64.882 63.100 0.136 0.000 0.788 321 P CB 0.337 32.239 31.700 0.337 0.000 0.822 322 G N -0.396 108.214 108.800 -0.317 0.000 3.575 322 G HA2 0.061 4.024 3.960 0.006 0.000 0.273 322 G HA3 0.061 4.024 3.960 0.006 0.000 0.273 322 G C -0.412 174.343 174.900 -0.241 0.000 1.053 322 G CA -0.066 44.585 45.100 -0.749 0.000 0.803 322 G HN 0.173 nan 8.290 nan 0.000 0.528 323 D N 0.432 120.784 120.400 -0.080 0.000 2.389 323 D HA 0.295 4.939 4.640 0.006 0.000 0.247 323 D C 1.562 177.961 176.300 0.165 0.000 1.128 323 D CA 0.540 54.537 54.000 -0.005 0.000 0.884 323 D CB 1.152 41.907 40.800 -0.075 0.000 1.194 323 D HN 0.051 nan 8.370 nan 0.000 0.441 324 T N -0.967 113.691 114.554 0.172 0.000 3.132 324 T HA 0.056 4.410 4.350 0.006 0.000 0.274 324 T C 1.570 176.439 174.700 0.281 0.000 1.011 324 T CA 0.183 62.481 62.100 0.331 0.000 0.899 324 T CB -0.259 68.755 68.868 0.243 0.000 1.089 324 T HN 0.292 nan 8.240 nan 0.000 0.543 325 S N 2.069 117.855 115.700 0.143 0.000 2.469 325 S HA -0.084 4.389 4.470 0.006 0.000 0.238 325 S C 1.549 176.172 174.600 0.039 0.000 0.998 325 S CA 0.466 58.717 58.200 0.085 0.000 0.957 325 S CB -0.654 62.573 63.200 0.046 0.000 0.764 325 S HN 0.485 nan 8.310 nan 0.000 0.514 326 N N 0.568 119.247 118.700 -0.035 0.000 2.398 326 N HA 0.259 5.003 4.740 0.006 0.000 0.188 326 N C -0.913 174.306 175.510 -0.484 0.000 1.122 326 N CA 0.307 53.200 53.050 -0.261 0.000 0.866 326 N CB 0.013 38.286 38.487 -0.356 0.000 0.970 326 N HN 0.434 nan 8.380 nan 0.000 0.462 327 F N 0.236 120.251 119.950 0.107 0.000 2.579 327 F HA 0.341 4.871 4.527 0.006 0.000 0.324 327 F C 0.748 176.605 175.800 0.095 0.000 1.058 327 F CA -1.190 56.893 58.000 0.138 0.000 0.944 327 F CB 1.000 40.122 39.000 0.204 0.000 1.245 327 F HN -0.260 nan 8.300 nan 0.000 0.477 328 D N 0.199 120.757 120.400 0.263 0.000 2.398 328 D HA 0.170 4.813 4.640 0.006 0.000 0.247 328 D C -0.800 175.431 176.300 -0.116 0.000 1.227 328 D CA -0.053 53.942 54.000 -0.009 0.000 0.980 328 D CB 0.549 41.246 40.800 -0.171 0.000 1.106 328 D HN 0.342 nan 8.370 nan 0.000 0.493 329 D N -0.132 120.112 120.400 -0.260 0.000 2.177 329 D HA 0.298 4.942 4.640 0.006 0.000 0.247 329 D C -0.466 175.579 176.300 -0.425 0.000 1.063 329 D CA -0.069 53.822 54.000 -0.182 0.000 0.867 329 D CB 0.879 41.639 40.800 -0.067 0.000 1.168 329 D HN 0.240 nan 8.370 nan 0.000 0.445 330 Y N -0.160 120.167 120.300 0.045 0.000 2.570 330 Y HA 0.231 4.784 4.550 0.006 0.000 0.345 330 Y C 0.486 176.402 175.900 0.026 0.000 1.014 330 Y CA -1.267 56.853 58.100 0.033 0.000 1.063 330 Y CB 1.254 39.730 38.460 0.027 0.000 1.272 330 Y HN 0.162 nan 8.280 nan 0.000 0.477 331 E N 2.006 122.318 120.200 0.186 0.000 2.299 331 E HA 0.073 4.427 4.350 0.006 0.000 0.272 331 E C -1.031 175.630 176.600 0.101 0.000 1.043 331 E CA -0.134 56.330 56.400 0.107 0.000 0.895 331 E CB 0.418 30.165 29.700 0.079 0.000 1.011 331 E HN 0.314 nan 8.360 nan 0.000 0.432 332 E N 4.536 124.782 120.200 0.077 0.000 2.259 332 E HA 0.132 4.486 4.350 0.006 0.000 0.281 332 E C -0.379 176.246 176.600 0.042 0.000 1.037 332 E CA -0.043 56.393 56.400 0.060 0.000 0.854 332 E CB 0.795 30.528 29.700 0.055 0.000 1.051 332 E HN 0.575 nan 8.360 nan 0.000 0.409 333 E N 2.019 122.237 120.200 0.031 0.000 2.221 333 E HA 0.194 4.548 4.350 0.006 0.000 0.268 333 E C -0.121 176.492 176.600 0.022 0.000 0.933 333 E CA -0.861 55.552 56.400 0.021 0.000 0.809 333 E CB 1.410 31.116 29.700 0.009 0.000 1.190 333 E HN 0.421 nan 8.360 nan 0.000 0.406 334 E N 1.741 121.954 120.200 0.021 0.000 2.437 334 E HA 0.025 4.379 4.350 0.006 0.000 0.263 334 E C -0.378 176.238 176.600 0.027 0.000 1.030 334 E CA 0.076 56.492 56.400 0.026 0.000 0.934 334 E CB 0.443 30.157 29.700 0.024 0.000 0.943 334 E HN 0.399 nan 8.360 nan 0.000 0.444 335 I N 3.091 123.688 120.570 0.045 0.000 2.269 335 I HA 0.154 4.327 4.170 0.006 0.000 0.293 335 I C 0.592 176.744 176.117 0.058 0.000 1.106 335 I CA -0.287 61.050 61.300 0.060 0.000 1.248 335 I CB 0.148 38.214 38.000 0.111 0.000 1.444 335 I HN 0.412 nan 8.210 nan 0.000 0.497 336 R N 5.045 125.566 120.500 0.035 0.000 2.297 336 R HA 0.636 4.980 4.340 0.006 0.000 0.308 336 R C -0.728 175.592 176.300 0.035 0.000 1.029 336 R CA -0.371 55.748 56.100 0.032 0.000 0.929 336 R CB 1.352 31.661 30.300 0.016 0.000 1.046 336 R HN 0.376 nan 8.270 nan 0.000 0.461 340 N N 3.585 122.297 118.700 0.021 0.000 2.421 340 N HA 0.269 5.012 4.740 0.006 0.000 0.285 340 N C -0.794 174.730 175.510 0.023 0.000 1.027 340 N CA -0.326 52.736 53.050 0.021 0.000 0.918 340 N CB 2.118 40.614 38.487 0.016 0.000 1.152 340 N HN 0.307 nan 8.380 nan 0.000 0.485 341 E N 1.817 122.034 120.200 0.027 0.000 2.417 341 E HA -0.036 4.317 4.350 0.006 0.000 0.261 341 E C -0.591 176.027 176.600 0.031 0.000 1.000 341 E CA 0.054 56.473 56.400 0.032 0.000 0.919 341 E CB 0.429 30.153 29.700 0.040 0.000 0.955 341 E HN 0.126 nan 8.360 nan 0.000 0.455 342 K N 3.019 123.436 120.400 0.028 0.000 2.185 342 K HA 0.211 4.534 4.320 0.006 0.000 0.269 342 K C -0.089 176.556 176.600 0.076 0.000 0.987 342 K CA -0.587 55.721 56.287 0.035 0.000 0.865 342 K CB 1.267 33.775 32.500 0.013 0.000 1.090 342 K HN 0.746 nan 8.250 nan 0.000 0.450 343 C N 1.837 121.193 119.300 0.092 0.000 4.365 343 C HA -0.137 4.327 4.460 0.006 0.000 0.299 343 C C 1.939 177.032 174.990 0.172 0.000 1.409 343 C CA 0.558 59.665 59.018 0.148 0.000 2.007 343 C CB -2.466 25.460 27.740 0.310 0.000 1.264 343 C HN 1.065 nan 8.230 nan 0.000 0.777 344 G N 0.681 109.543 108.800 0.104 0.000 2.491 344 G HA2 -0.291 3.672 3.960 0.006 0.000 0.218 344 G HA3 -0.291 3.672 3.960 0.006 0.000 0.218 344 G C 1.406 176.357 174.900 0.085 0.000 1.180 344 G CA 1.381 46.541 45.100 0.100 0.000 0.774 344 G HN 0.751 nan 8.290 nan 0.000 0.562 345 K N 0.426 120.847 120.400 0.035 0.000 2.026 345 K HA -0.111 4.212 4.320 0.006 0.000 0.208 345 K C 2.445 179.007 176.600 -0.063 0.000 1.048 345 K CA 1.667 57.951 56.287 -0.005 0.000 0.929 345 K CB -0.178 32.312 32.500 -0.016 0.000 0.713 345 K HN 0.277 nan 8.250 nan 0.000 0.439 346 E N -0.433 119.681 120.200 -0.143 0.000 2.171 346 E HA -0.166 4.187 4.350 0.006 0.000 0.197 346 E C 0.891 177.142 176.600 -0.580 0.000 0.997 346 E CA 1.478 57.632 56.400 -0.411 0.000 0.810 346 E CB -0.022 29.307 29.700 -0.618 0.000 0.738 346 E HN 0.334 nan 8.360 nan 0.000 0.467 347 F N -0.535 119.426 119.950 0.019 0.000 2.698 347 F HA 0.192 4.722 4.527 0.006 0.000 0.304 347 F C 1.583 177.434 175.800 0.085 0.000 1.108 347 F CA -0.146 57.883 58.000 0.047 0.000 1.263 347 F CB 0.179 39.170 39.000 -0.015 0.000 1.013 347 F HN -0.085 nan 8.300 nan 0.000 0.532 348 S N 0.059 115.847 115.700 0.146 0.000 2.402 348 S HA -0.301 4.172 4.470 0.006 0.000 0.233 348 S C 1.775 176.451 174.600 0.126 0.000 1.030 348 S CA 1.711 59.984 58.200 0.120 0.000 1.003 348 S CB -0.598 62.637 63.200 0.058 0.000 0.813 348 S HN 0.720 nan 8.310 nan 0.000 0.477 349 E N 0.043 120.313 120.200 0.117 0.000 2.435 349 E HA 0.099 4.453 4.350 0.006 0.000 0.195 349 E C 0.657 177.325 176.600 0.113 0.000 1.029 349 E CA -0.476 55.968 56.400 0.073 0.000 0.865 349 E CB -0.235 29.472 29.700 0.011 0.000 0.833 349 E HN 0.504 nan 8.360 nan 0.000 0.510 350 F N 0.000 120.003 119.950 0.088 0.000 2.286 350 F HA 0.000 4.531 4.527 0.006 0.000 0.279 350 F CA 0.000 58.051 58.000 0.086 0.000 1.383 350 F CB 0.000 39.074 39.000 0.123 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574