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 1p16_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLEEREIPV IPGNKLDEEE TKELRLXVAE LLGRRNTGFP GSQPVSFERR DATA SEQUENCE HLEETLXQKD YFVCEKTDGL RCLLFLINDP DKGEGVFLVT RENDYYFIPN DATA SEQUENCE IHFPLSVNET REKPTYHHGT LLDGELVLEN RNVSEPVLRY VIFDALAIHG DATA SEQUENCE KCIIDRPLPK RLGYITENVX KPFDNFKKHN PDIVNSPEFP FKVGFKTXLT DATA SEQUENCE SYHADDVLSK XDKLFHASDG LIYTCAETPY VFGTDQTLLK WKPAEENTVD DATA SEQUENCE FQLEFVFNEV QXXXXXXXXX XXXYLDYDAK PNLIKLRVWQ GSNVHTDFAK DATA SEQUENCE LDLSDDDWER LKALEQPLQG RIAECRQSTT KKGYWEXLRF RNDKSNGNHI DATA SEQUENCE SVVEKILVSI KDGVKEKEVI EWCPKISRAW KKRENDRR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 2 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 3 Q N 1.825 121.628 119.800 0.005 0.000 2.509 3 Q HA 0.642 4.982 4.340 0.000 0.000 0.236 3 Q C -0.110 175.928 176.000 0.063 0.000 1.073 3 Q CA -0.244 55.579 55.803 0.032 0.000 0.867 3 Q CB 1.038 29.797 28.738 0.035 0.000 1.181 3 Q HN 0.837 nan 8.270 nan 0.000 0.526 4 L N 2.050 123.318 121.223 0.074 0.000 2.627 4 L HA 0.262 4.602 4.340 0.000 0.000 0.232 4 L C -0.080 176.853 176.870 0.105 0.000 1.150 4 L CA 0.392 55.308 54.840 0.127 0.000 0.917 4 L CB 0.089 42.218 42.059 0.117 0.000 1.104 4 L HN 0.506 nan 8.230 nan 0.000 0.445 5 E N 0.271 120.518 120.200 0.078 0.000 2.266 5 E HA 0.233 4.584 4.350 0.000 0.000 0.268 5 E C -0.663 175.971 176.600 0.057 0.000 0.879 5 E CA -0.659 55.777 56.400 0.060 0.000 0.762 5 E CB 2.201 31.928 29.700 0.045 0.000 1.199 5 E HN 0.052 nan 8.360 nan 0.000 0.422 6 E N 2.779 123.008 120.200 0.048 0.000 2.467 6 E HA -0.065 4.285 4.350 0.000 0.000 0.264 6 E C -0.105 176.517 176.600 0.036 0.000 1.020 6 E CA -0.296 56.129 56.400 0.041 0.000 0.945 6 E CB 0.638 30.357 29.700 0.031 0.000 0.942 6 E HN 0.338 nan 8.360 nan 0.000 0.449 7 R N 2.797 123.317 120.500 0.033 0.000 2.698 7 R HA -0.005 4.335 4.340 0.000 0.000 0.266 7 R C -0.726 175.589 176.300 0.025 0.000 1.026 7 R CA 0.208 56.325 56.100 0.028 0.000 1.102 7 R CB -0.074 30.240 30.300 0.023 0.000 0.978 7 R HN 0.389 nan 8.270 nan 0.000 0.436 8 E N 2.511 122.726 120.200 0.026 0.000 2.267 8 E HA 0.266 4.616 4.350 0.000 0.000 0.241 8 E C -0.489 176.124 176.600 0.022 0.000 0.950 8 E CA -0.254 56.161 56.400 0.026 0.000 0.776 8 E CB 0.877 30.596 29.700 0.031 0.000 1.207 8 E HN 0.502 nan 8.360 nan 0.000 0.436 9 I N 2.649 123.228 120.570 0.016 0.000 2.352 9 I HA 0.300 4.470 4.170 0.000 0.000 0.290 9 I C -2.076 174.044 176.117 0.005 0.000 1.036 9 I CA -2.223 59.082 61.300 0.008 0.000 1.336 9 I CB 0.842 38.844 38.000 0.003 0.000 1.407 9 I HN 0.270 nan 8.210 nan 0.000 0.497 10 P HA 0.009 nan 4.420 nan 0.000 0.267 10 P C -1.348 175.941 177.300 -0.018 0.000 1.195 10 P CA -0.130 62.970 63.100 0.000 0.000 0.773 10 P CB 0.444 32.141 31.700 -0.005 0.000 0.837 11 V N 3.812 123.718 119.914 -0.013 0.000 2.443 11 V HA 0.233 4.353 4.120 0.000 0.000 0.293 11 V C 0.304 176.369 176.094 -0.047 0.000 1.021 11 V CA -0.695 61.584 62.300 -0.035 0.000 0.848 11 V CB 1.349 33.168 31.823 -0.006 0.000 0.998 11 V HN 0.420 nan 8.190 nan 0.000 0.424 12 I N 7.119 127.605 120.570 -0.140 0.000 2.943 12 I HA 0.007 4.177 4.170 0.000 0.000 0.296 12 I C -1.653 174.445 176.117 -0.032 0.000 1.220 12 I CA -0.533 60.673 61.300 -0.158 0.000 1.409 12 I CB 0.378 38.083 38.000 -0.491 0.000 1.374 12 I HN 0.494 nan 8.210 nan 0.000 0.545 13 P HA 0.113 nan 4.420 nan 0.000 0.246 13 P C 0.092 177.413 177.300 0.036 0.000 1.675 13 P CA 0.147 63.278 63.100 0.052 0.000 0.908 13 P CB -0.012 31.726 31.700 0.063 0.000 1.890 14 G N 0.533 109.382 108.800 0.082 0.000 2.579 14 G HA2 0.322 4.282 3.960 0.000 0.000 0.292 14 G HA3 0.322 4.282 3.960 0.000 0.000 0.292 14 G C -1.576 173.492 174.900 0.281 0.000 1.484 14 G CA -0.964 44.225 45.100 0.149 0.000 0.813 14 G HN 0.149 nan 8.290 nan 0.000 0.515 15 N N 0.187 119.064 118.700 0.294 0.000 2.524 15 N HA 0.436 5.176 4.740 0.000 0.000 0.283 15 N C -0.148 175.534 175.510 0.286 0.000 1.142 15 N CA -0.791 52.431 53.050 0.287 0.000 0.984 15 N CB 1.675 40.271 38.487 0.183 0.000 1.155 15 N HN 0.619 nan 8.380 nan 0.000 0.467 16 K N 1.685 122.161 120.400 0.126 0.000 2.368 16 K HA 0.164 4.484 4.320 0.000 0.000 0.282 16 K C -0.347 176.187 176.600 -0.111 0.000 1.035 16 K CA -0.426 55.667 56.287 -0.324 0.000 0.973 16 K CB 0.306 32.546 32.500 -0.433 0.000 0.957 16 K HN 0.481 nan 8.250 nan 0.000 0.474 17 L N 3.080 124.255 121.223 -0.079 0.000 2.474 17 L HA 0.070 4.410 4.340 0.000 0.000 0.259 17 L C 0.538 177.382 176.870 -0.044 0.000 1.232 17 L CA -0.404 54.435 54.840 -0.001 0.000 0.821 17 L CB 0.255 42.350 42.059 0.062 0.000 1.108 17 L HN 0.810 nan 8.230 nan 0.000 0.495 18 D N -1.455 118.924 120.400 -0.035 0.000 2.387 18 D HA 0.023 4.663 4.640 0.000 0.000 0.251 18 D C 0.740 177.007 176.300 -0.055 0.000 1.141 18 D CA -0.676 53.300 54.000 -0.041 0.000 0.987 18 D CB 0.733 41.512 40.800 -0.034 0.000 1.116 18 D HN 0.600 nan 8.370 nan 0.000 0.491 19 E N -0.333 119.837 120.200 -0.049 0.000 2.097 19 E HA -0.317 4.033 4.350 0.000 0.000 0.196 19 E C 1.236 177.794 176.600 -0.071 0.000 1.000 19 E CA 1.441 57.807 56.400 -0.056 0.000 0.804 19 E CB 0.110 29.785 29.700 -0.042 0.000 0.740 19 E HN 0.522 nan 8.360 nan 0.000 0.454 20 E N 0.790 120.953 120.200 -0.062 0.000 2.017 20 E HA -0.180 4.170 4.350 0.000 0.000 0.193 20 E C 1.957 178.504 176.600 -0.089 0.000 0.997 20 E CA 1.410 57.770 56.400 -0.066 0.000 0.804 20 E CB -0.292 29.377 29.700 -0.051 0.000 0.757 20 E HN 0.321 nan 8.360 nan 0.000 0.448 21 E N -0.247 119.900 120.200 -0.088 0.000 2.204 21 E HA -0.122 4.229 4.350 0.000 0.000 0.194 21 E C 1.520 178.007 176.600 -0.188 0.000 0.989 21 E CA 1.274 57.609 56.400 -0.108 0.000 0.824 21 E CB 0.124 29.783 29.700 -0.068 0.000 0.756 21 E HN 0.213 nan 8.360 nan 0.000 0.477 22 T N 1.156 115.594 114.554 -0.193 0.000 2.812 22 T HA -0.163 4.188 4.350 0.000 0.000 0.264 22 T C 1.744 176.214 174.700 -0.383 0.000 1.042 22 T CA 1.652 63.557 62.100 -0.325 0.000 1.140 22 T CB -0.135 68.622 68.868 -0.184 0.000 0.870 22 T HN 0.312 nan 8.240 nan 0.000 0.445 23 K N 1.552 121.816 120.400 -0.228 0.000 2.147 23 K HA -0.047 4.273 4.320 0.000 0.000 0.205 23 K C 2.127 178.602 176.600 -0.207 0.000 1.049 23 K CA 1.399 57.572 56.287 -0.191 0.000 0.936 23 K CB -0.093 32.336 32.500 -0.119 0.000 0.722 23 K HN 0.290 nan 8.250 nan 0.000 0.446 24 E N 1.030 121.108 120.200 -0.204 0.000 2.072 24 E HA -0.092 4.259 4.350 0.000 0.000 0.190 24 E C 2.038 178.508 176.600 -0.217 0.000 0.982 24 E CA 0.777 57.076 56.400 -0.169 0.000 0.803 24 E CB 0.034 29.657 29.700 -0.129 0.000 0.755 24 E HN 0.386 nan 8.360 nan 0.000 0.453 25 L N 0.165 121.171 121.223 -0.363 0.000 2.072 25 L HA -0.122 4.218 4.340 0.000 0.000 0.205 25 L C 2.684 179.253 176.870 -0.502 0.000 1.079 25 L CA 0.907 55.483 54.840 -0.439 0.000 0.752 25 L CB -0.249 41.356 42.059 -0.756 0.000 0.906 25 L HN 0.041 nan 8.230 nan 0.000 0.436 26 R N -0.602 119.531 120.500 -0.611 0.000 2.105 26 R HA -0.143 4.198 4.340 0.000 0.000 0.239 26 R C 0.781 176.949 176.300 -0.221 0.000 1.135 26 R CA 0.686 56.583 56.100 -0.339 0.000 0.967 26 R CB -0.392 29.767 30.300 -0.233 0.000 0.861 26 R HN 0.083 nan 8.270 nan 0.000 0.442 30 A N 0.260 122.958 122.820 -0.204 0.000 1.865 30 A HA -0.281 4.039 4.320 0.000 0.000 0.217 30 A C 1.881 179.391 177.584 -0.122 0.000 1.191 30 A CA 2.590 54.522 52.037 -0.175 0.000 0.623 30 A CB -0.474 18.442 19.000 -0.140 0.000 0.826 30 A HN 0.672 nan 8.150 nan 0.000 0.444 31 E N -0.793 119.353 120.200 -0.091 0.000 2.058 31 E HA -0.224 4.126 4.350 0.000 0.000 0.194 31 E C 1.950 178.520 176.600 -0.050 0.000 0.997 31 E CA 1.402 57.768 56.400 -0.057 0.000 0.801 31 E CB -0.221 29.456 29.700 -0.039 0.000 0.746 31 E HN 0.413 nan 8.360 nan 0.000 0.450 32 L N 1.001 122.189 121.223 -0.057 0.000 2.013 32 L HA -0.211 4.129 4.340 0.000 0.000 0.212 32 L C 2.112 178.958 176.870 -0.041 0.000 1.073 32 L CA 1.714 56.528 54.840 -0.042 0.000 0.753 32 L CB -0.419 41.623 42.059 -0.029 0.000 0.890 32 L HN 0.218 nan 8.230 nan 0.000 0.432 33 L N -0.602 120.581 121.223 -0.068 0.000 2.610 33 L HA 0.179 4.519 4.340 0.000 0.000 0.232 33 L C 1.336 178.223 176.870 0.029 0.000 1.149 33 L CA 0.452 55.284 54.840 -0.014 0.000 0.872 33 L CB -1.026 40.959 42.059 -0.122 0.000 0.992 33 L HN 0.561 nan 8.230 nan 0.000 0.447 34 G N 1.911 110.705 108.800 -0.009 0.000 2.246 34 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 34 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 34 G C 0.169 175.076 174.900 0.013 0.000 1.055 34 G CA 0.542 45.647 45.100 0.008 0.000 0.851 34 G HN 0.615 nan 8.290 nan 0.000 0.500 35 R N -2.481 118.002 120.500 -0.027 0.000 2.774 35 R HA 0.773 5.113 4.340 0.000 0.000 0.272 35 R C 0.810 177.077 176.300 -0.056 0.000 1.000 35 R CA -1.167 54.916 56.100 -0.029 0.000 0.906 35 R CB 0.968 31.244 30.300 -0.039 0.000 1.227 35 R HN 0.000 nan 8.270 nan 0.000 0.468 36 R N -0.057 120.419 120.500 -0.039 0.000 2.223 36 R HA 0.092 4.432 4.340 0.000 0.000 0.198 36 R C 0.269 176.536 176.300 -0.055 0.000 0.984 36 R CA -0.039 56.035 56.100 -0.042 0.000 1.018 36 R CB 0.001 30.287 30.300 -0.024 0.000 0.945 36 R HN 0.485 nan 8.270 nan 0.000 0.479 37 N N 1.637 120.300 118.700 -0.062 0.000 2.452 37 N HA -0.046 4.694 4.740 0.000 0.000 0.266 37 N C 0.430 175.878 175.510 -0.103 0.000 1.175 37 N CA 0.495 53.505 53.050 -0.066 0.000 0.945 37 N CB 1.376 39.828 38.487 -0.058 0.000 1.063 37 N HN 0.104 nan 8.380 nan 0.000 0.472 38 T N -0.149 114.359 114.554 -0.076 0.000 3.086 38 T HA 0.234 4.584 4.350 0.000 0.000 0.250 38 T C 1.071 175.743 174.700 -0.046 0.000 1.074 38 T CA -0.441 61.609 62.100 -0.082 0.000 0.988 38 T CB -0.092 68.733 68.868 -0.072 0.000 0.988 38 T HN 0.351 nan 8.240 nan 0.000 0.530 39 G N 1.159 109.941 108.800 -0.030 0.000 2.684 39 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 39 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 39 G C -0.572 174.362 174.900 0.056 0.000 1.219 39 G CA -0.885 44.235 45.100 0.034 0.000 0.901 39 G HN 0.365 nan 8.290 nan 0.000 0.548 40 F N 2.259 122.197 119.950 -0.021 0.000 2.571 40 F HA 0.217 4.744 4.527 0.000 0.000 0.390 40 F C -0.608 175.175 175.800 -0.028 0.000 1.043 40 F CA -2.190 55.800 58.000 -0.018 0.000 1.164 40 F CB 1.024 40.032 39.000 0.015 0.000 1.049 40 F HN 0.189 nan 8.300 nan 0.000 0.552 41 P HA 0.102 nan 4.420 nan 0.000 0.249 41 P C 0.663 177.749 177.300 -0.357 0.000 1.229 41 P CA 0.216 63.017 63.100 -0.499 0.000 0.788 41 P CB -0.123 31.202 31.700 -0.624 0.000 1.072 42 G N 0.687 108.789 108.800 -1.162 0.000 2.720 42 G HA2 0.102 4.062 3.960 0.000 0.000 0.237 42 G HA3 0.102 4.062 3.960 0.000 0.000 0.237 42 G C -0.501 174.381 174.900 -0.029 0.000 1.239 42 G CA -0.122 44.589 45.100 -0.649 0.000 0.847 42 G HN 0.248 nan 8.290 nan 0.000 0.593 43 S N 0.033 115.786 115.700 0.088 0.000 2.456 43 S HA 0.426 4.896 4.470 0.000 0.000 0.316 43 S C -0.431 174.198 174.600 0.049 0.000 1.089 43 S CA -0.725 57.437 58.200 -0.063 0.000 1.101 43 S CB 0.970 63.903 63.200 -0.444 0.000 0.995 43 S HN 0.476 nan 8.310 nan 0.000 0.468 44 Q N 5.136 124.964 119.800 0.047 0.000 2.271 44 Q HA 0.480 4.820 4.340 0.000 0.000 0.258 44 Q C -2.330 173.685 176.000 0.024 0.000 0.936 44 Q CA -2.403 53.442 55.803 0.069 0.000 0.909 44 Q CB 1.526 30.318 28.738 0.090 0.000 1.253 44 Q HN 0.515 nan 8.270 nan 0.000 0.440 45 P HA 0.317 nan 4.420 nan 0.000 0.277 45 P C -0.579 176.736 177.300 0.025 0.000 1.271 45 P CA -0.438 62.673 63.100 0.017 0.000 0.795 45 P CB 1.114 32.824 31.700 0.016 0.000 1.101 46 V N -0.286 119.642 119.914 0.023 0.000 2.823 46 V HA 0.216 4.336 4.120 0.000 0.000 0.312 46 V C 0.437 176.549 176.094 0.031 0.000 1.072 46 V CA -0.694 61.621 62.300 0.024 0.000 0.937 46 V CB 1.795 33.628 31.823 0.018 0.000 1.013 46 V HN 0.511 nan 8.190 nan 0.000 0.430 47 S N 2.799 118.532 115.700 0.056 0.000 2.544 47 S HA 0.152 4.622 4.470 0.000 0.000 0.290 47 S C -0.343 174.326 174.600 0.115 0.000 1.276 47 S CA 0.058 58.319 58.200 0.101 0.000 1.075 47 S CB -0.309 62.948 63.200 0.095 0.000 0.849 47 S HN 0.508 nan 8.310 nan 0.000 0.494 48 F N 3.886 123.860 119.950 0.041 0.000 2.502 48 F HA 0.140 4.667 4.527 0.000 0.000 0.371 48 F C 0.737 176.645 175.800 0.180 0.000 1.083 48 F CA 0.211 58.228 58.000 0.029 0.000 1.174 48 F CB 0.241 39.366 39.000 0.208 0.000 1.096 48 F HN 0.590 nan 8.300 nan 0.000 0.545 49 E N 3.842 124.070 120.200 0.047 0.000 2.243 49 E HA 0.254 4.604 4.350 0.000 0.000 0.260 49 E C 0.663 177.149 176.600 -0.190 0.000 0.985 49 E CA -0.965 55.462 56.400 0.046 0.000 0.858 49 E CB 1.321 31.037 29.700 0.027 0.000 1.210 49 E HN 0.556 nan 8.360 nan 0.000 0.411 50 R N 1.291 121.724 120.500 -0.112 0.000 2.105 50 R HA -0.177 4.163 4.340 0.000 0.000 0.239 50 R C 2.028 178.134 176.300 -0.323 0.000 1.135 50 R CA 1.873 57.866 56.100 -0.178 0.000 0.967 50 R CB -0.146 30.089 30.300 -0.109 0.000 0.861 50 R HN 0.458 nan 8.270 nan 0.000 0.442 51 R N -0.956 119.335 120.500 -0.347 0.000 2.152 51 R HA -0.137 4.203 4.340 0.000 0.000 0.232 51 R C 1.647 177.612 176.300 -0.557 0.000 1.117 51 R CA 1.632 57.483 56.100 -0.414 0.000 0.981 51 R CB -0.224 29.826 30.300 -0.418 0.000 0.870 51 R HN 0.483 nan 8.270 nan 0.000 0.451 52 H N -0.476 118.231 119.070 -0.604 0.000 2.436 52 H HA -0.086 4.470 4.556 0.000 0.000 0.294 52 H C 1.858 176.756 175.328 -0.718 0.000 1.048 52 H CA 1.224 56.800 56.048 -0.786 0.000 1.353 52 H CB 0.178 29.143 29.762 -1.328 0.000 1.414 52 H HN 0.208 nan 8.280 nan 0.000 0.536 53 L N 1.211 122.091 121.223 -0.572 0.000 2.162 53 L HA -0.027 4.313 4.340 0.000 0.000 0.205 53 L C 1.842 178.346 176.870 -0.609 0.000 1.086 53 L CA 1.465 56.026 54.840 -0.466 0.000 0.778 53 L CB -0.036 41.740 42.059 -0.472 0.000 0.928 53 L HN 0.068 nan 8.230 nan 0.000 0.446 54 E N -1.133 118.713 120.200 -0.590 0.000 2.318 54 E HA -0.042 4.308 4.350 0.000 0.000 0.193 54 E C 1.252 177.797 176.600 -0.091 0.000 0.998 54 E CA 0.704 56.865 56.400 -0.397 0.000 0.859 54 E CB 0.341 29.875 29.700 -0.277 0.000 0.812 54 E HN 0.625 nan 8.360 nan 0.000 0.492 55 E N -0.075 120.019 120.200 -0.177 0.000 2.941 55 E HA 0.065 4.415 4.350 0.000 0.000 0.180 55 E C 1.902 178.428 176.600 -0.123 0.000 1.130 55 E CA 0.307 56.636 56.400 -0.120 0.000 1.243 55 E CB 0.024 29.631 29.700 -0.155 0.000 1.582 55 E HN -0.085 nan 8.360 nan 0.000 0.499 56 T N 2.983 117.417 114.554 -0.199 0.000 2.565 56 T HA -0.177 4.173 4.350 0.000 0.000 0.265 56 T C 1.305 175.903 174.700 -0.170 0.000 1.082 56 T CA 1.183 63.179 62.100 -0.174 0.000 1.173 56 T CB -0.559 68.182 68.868 -0.212 0.000 0.864 56 T HN -0.040 nan 8.240 nan 0.000 0.425 60 K N 0.524 120.929 120.400 0.008 0.000 2.508 60 K HA 0.379 4.699 4.320 0.000 0.000 0.260 60 K C -1.711 174.881 176.600 -0.012 0.000 0.949 60 K CA -0.995 55.300 56.287 0.013 0.000 0.834 60 K CB 1.803 34.401 32.500 0.164 0.000 1.365 60 K HN -0.155 nan 8.250 nan 0.000 0.437 61 D N 1.200 121.459 120.400 -0.235 0.000 2.383 61 D HA 0.204 4.844 4.640 0.000 0.000 0.252 61 D C -1.052 175.245 176.300 -0.004 0.000 1.166 61 D CA 0.732 54.442 54.000 -0.482 0.000 0.879 61 D CB 0.297 40.767 40.800 -0.550 0.000 1.164 61 D HN 0.218 nan 8.370 nan 0.000 0.462 62 Y N 0.889 121.340 120.300 0.253 0.000 2.588 62 Y HA 0.466 5.016 4.550 0.000 0.000 0.343 62 Y C -0.403 175.982 175.900 0.809 0.000 1.065 62 Y CA -0.857 57.479 58.100 0.393 0.000 1.038 62 Y CB 1.474 40.162 38.460 0.381 0.000 1.297 62 Y HN 0.262 nan 8.280 nan 0.000 0.467 63 F N 0.937 121.133 119.950 0.410 0.000 2.594 63 F HA 0.785 5.312 4.527 0.000 0.000 0.335 63 F C -0.675 175.234 175.800 0.182 0.000 1.058 63 F CA -1.427 56.721 58.000 0.246 0.000 0.981 63 F CB 2.174 41.256 39.000 0.136 0.000 1.289 63 F HN 0.192 nan 8.300 nan 0.000 0.490 64 V N 1.314 121.339 119.914 0.185 0.000 3.087 64 V HA 0.722 4.842 4.120 0.000 0.000 0.306 64 V C -1.223 174.788 176.094 -0.139 0.000 1.187 64 V CA -0.472 61.758 62.300 -0.117 0.000 0.999 64 V CB 1.714 33.334 31.823 -0.338 0.000 1.049 64 V HN 1.064 nan 8.190 nan 0.000 0.431 65 C N 2.786 121.968 119.300 -0.197 0.000 3.336 65 C HA 0.871 5.331 4.460 0.000 0.000 0.339 65 C C -0.720 174.178 174.990 -0.153 0.000 1.468 65 C CA -0.774 58.153 59.018 -0.152 0.000 1.287 65 C CB 1.152 28.814 27.740 -0.131 0.000 1.682 65 C HN 0.919 nan 8.230 nan 0.000 0.451 66 E N 0.712 120.851 120.200 -0.103 0.000 2.366 66 E HA 0.437 4.787 4.350 0.000 0.000 0.266 66 E C -0.537 176.017 176.600 -0.077 0.000 1.051 66 E CA -0.116 56.242 56.400 -0.069 0.000 0.884 66 E CB 0.389 30.075 29.700 -0.023 0.000 1.006 66 E HN 0.622 nan 8.360 nan 0.000 0.417 67 K N 2.371 122.730 120.400 -0.067 0.000 2.231 67 K HA 0.105 4.425 4.320 0.000 0.000 0.255 67 K C -0.548 176.027 176.600 -0.042 0.000 1.108 67 K CA -0.286 55.955 56.287 -0.077 0.000 0.997 67 K CB -0.504 31.950 32.500 -0.076 0.000 1.549 67 K HN 0.666 nan 8.250 nan 0.000 0.419 68 T N -0.723 113.816 114.554 -0.024 0.000 2.667 68 T HA 0.053 4.403 4.350 0.000 0.000 0.305 68 T C 0.436 175.133 174.700 -0.005 0.000 1.022 68 T CA -0.107 62.006 62.100 0.021 0.000 0.995 68 T CB 0.702 69.575 68.868 0.008 0.000 1.026 68 T HN 0.515 nan 8.240 nan 0.000 0.527 69 D N -1.082 119.326 120.400 0.012 0.000 2.538 69 D HA 0.323 4.963 4.640 0.000 0.000 0.231 69 D C 1.016 177.318 176.300 0.003 0.000 1.229 69 D CA -0.167 53.835 54.000 0.002 0.000 0.828 69 D CB -0.376 40.429 40.800 0.008 0.000 1.035 69 D HN 0.791 nan 8.370 nan 0.000 0.495 70 G N 0.088 108.885 108.800 -0.006 0.000 2.489 70 G HA2 0.332 4.292 3.960 0.000 0.000 0.271 70 G HA3 0.332 4.292 3.960 0.000 0.000 0.271 70 G C -0.602 174.294 174.900 -0.006 0.000 1.427 70 G CA -0.481 44.612 45.100 -0.011 0.000 1.057 70 G HN 0.231 nan 8.290 nan 0.000 0.532 71 L N 0.125 121.342 121.223 -0.009 0.000 2.282 71 L HA 0.501 4.841 4.340 0.000 0.000 0.288 71 L C 0.338 177.224 176.870 0.027 0.000 1.033 71 L CA -1.026 53.811 54.840 -0.005 0.000 0.807 71 L CB 1.296 43.335 42.059 -0.032 0.000 1.209 71 L HN 0.347 nan 8.230 nan 0.000 0.423 72 R N 5.282 125.814 120.500 0.052 0.000 2.267 72 R HA 0.513 4.853 4.340 0.000 0.000 0.319 72 R C -1.284 175.082 176.300 0.110 0.000 1.067 72 R CA 0.008 56.183 56.100 0.125 0.000 0.936 72 R CB -0.278 30.121 30.300 0.165 0.000 1.006 72 R HN 0.900 nan 8.270 nan 0.000 0.452 73 C N 3.451 122.845 119.300 0.157 0.000 3.171 73 C HA 0.524 4.984 4.460 0.000 0.000 0.336 73 C C -0.518 174.592 174.990 0.200 0.000 1.198 73 C CA -1.350 57.759 59.018 0.151 0.000 1.319 73 C CB 0.706 28.475 27.740 0.048 0.000 1.682 73 C HN 0.687 nan 8.230 nan 0.000 0.497 74 L N 1.745 123.067 121.223 0.167 0.000 2.399 74 L HA 0.590 4.930 4.340 0.000 0.000 0.266 74 L C -0.226 176.650 176.870 0.009 0.000 1.114 74 L CA -0.545 54.351 54.840 0.092 0.000 0.804 74 L CB 1.035 43.121 42.059 0.045 0.000 1.146 74 L HN 0.665 nan 8.230 nan 0.000 0.451 75 L N 2.599 123.814 121.223 -0.013 0.000 2.276 75 L HA 0.457 4.797 4.340 0.000 0.000 0.286 75 L C -0.953 175.917 176.870 -0.000 0.000 1.024 75 L CA 0.064 54.816 54.840 -0.147 0.000 0.826 75 L CB 0.785 42.664 42.059 -0.301 0.000 1.211 75 L HN 0.269 nan 8.230 nan 0.000 0.422 76 F N 6.153 126.048 119.950 -0.091 0.000 2.436 76 F HA 0.675 5.202 4.527 0.000 0.000 0.340 76 F C -1.190 174.658 175.800 0.080 0.000 1.113 76 F CA -1.269 56.739 58.000 0.014 0.000 1.022 76 F CB 1.187 40.256 39.000 0.116 0.000 1.128 76 F HN 0.285 nan 8.300 nan 0.000 0.466 77 L N 8.307 129.306 121.223 -0.374 0.000 2.376 77 L HA 0.594 4.934 4.340 0.000 0.000 0.275 77 L C -0.741 175.917 176.870 -0.353 0.000 0.987 77 L CA -0.755 53.902 54.840 -0.306 0.000 0.828 77 L CB 1.759 43.673 42.059 -0.242 0.000 1.249 77 L HN 0.602 nan 8.230 nan 0.000 0.409 78 I N -0.362 120.100 120.570 -0.181 0.000 2.934 78 I HA 0.606 4.776 4.170 0.000 0.000 0.306 78 I C -0.942 175.309 176.117 0.223 0.000 1.110 78 I CA -0.772 60.538 61.300 0.018 0.000 1.019 78 I CB 2.408 40.341 38.000 -0.111 0.000 1.227 78 I HN 0.396 nan 8.210 nan 0.000 0.434 79 N N 2.755 121.662 118.700 0.344 0.000 2.707 79 N HA 0.244 4.984 4.740 0.000 0.000 0.235 79 N C -1.207 174.271 175.510 -0.054 0.000 1.028 79 N CA -0.285 52.795 53.050 0.050 0.000 0.906 79 N CB 0.643 39.100 38.487 -0.050 0.000 1.131 79 N HN 0.765 nan 8.380 nan 0.000 0.509 80 D N 2.954 123.365 120.400 0.018 0.000 2.425 80 D HA 0.140 4.780 4.640 0.000 0.000 0.247 80 D C -1.484 174.784 176.300 -0.053 0.000 1.147 80 D CA -1.613 52.393 54.000 0.010 0.000 0.879 80 D CB 1.230 42.065 40.800 0.059 0.000 1.179 80 D HN 0.343 nan 8.370 nan 0.000 0.456 81 P HA -0.095 nan 4.420 nan 0.000 0.219 81 P C 0.102 177.370 177.300 -0.052 0.000 1.146 81 P CA 0.951 64.012 63.100 -0.065 0.000 0.808 81 P CB 0.314 31.986 31.700 -0.047 0.000 0.779 82 D N -1.640 118.739 120.400 -0.035 0.000 2.566 82 D HA 0.052 4.692 4.640 0.000 0.000 0.253 82 D C 1.694 177.976 176.300 -0.029 0.000 0.992 82 D CA 0.811 54.793 54.000 -0.030 0.000 0.940 82 D CB -0.184 40.604 40.800 -0.020 0.000 1.095 82 D HN 0.140 nan 8.370 nan 0.000 0.480 83 K N 0.532 120.922 120.400 -0.016 0.000 2.186 83 K HA 0.265 4.585 4.320 0.000 0.000 0.202 83 K C 1.265 177.855 176.600 -0.018 0.000 1.052 83 K CA 0.734 57.018 56.287 -0.004 0.000 0.965 83 K CB 0.601 33.113 32.500 0.021 0.000 0.746 83 K HN 0.181 nan 8.250 nan 0.000 0.457 84 G N 1.986 110.754 108.800 -0.052 0.000 2.464 84 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 84 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 84 G C -1.015 173.832 174.900 -0.087 0.000 1.186 84 G CA -0.267 44.748 45.100 -0.142 0.000 1.010 84 G HN 0.318 nan 8.290 nan 0.000 0.585 85 E N 0.718 120.855 120.200 -0.104 0.000 2.452 85 E HA 0.449 4.799 4.350 0.000 0.000 0.261 85 E C 0.486 177.159 176.600 0.122 0.000 0.987 85 E CA 0.505 56.957 56.400 0.087 0.000 0.926 85 E CB 0.084 29.974 29.700 0.316 0.000 0.934 85 E HN 1.301 nan 8.360 nan 0.000 0.452 86 G N 2.696 111.578 108.800 0.137 0.000 2.683 86 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 86 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 86 G C -1.362 173.472 174.900 -0.109 0.000 1.432 86 G CA -0.525 44.633 45.100 0.097 0.000 0.978 86 G HN 0.429 nan 8.290 nan 0.000 0.513 87 V N 2.662 122.265 119.914 -0.517 0.000 2.409 87 V HA 0.642 4.762 4.120 0.000 0.000 0.291 87 V C -0.877 174.814 176.094 -0.672 0.000 1.020 87 V CA -0.612 61.436 62.300 -0.420 0.000 0.848 87 V CB 0.647 32.308 31.823 -0.270 0.000 0.990 87 V HN 0.582 nan 8.190 nan 0.000 0.430 88 F N 4.101 124.066 119.950 0.025 0.000 2.577 88 F HA 0.698 5.225 4.527 0.000 0.000 0.318 88 F C -0.202 175.629 175.800 0.052 0.000 1.065 88 F CA -0.958 57.129 58.000 0.145 0.000 0.929 88 F CB 1.854 41.077 39.000 0.371 0.000 1.237 88 F HN 0.158 nan 8.300 nan 0.000 0.468 89 L N 2.819 124.188 121.223 0.244 0.000 2.333 89 L HA 0.667 5.007 4.340 0.000 0.000 0.280 89 L C -1.137 175.771 176.870 0.064 0.000 1.004 89 L CA -0.966 53.912 54.840 0.065 0.000 0.820 89 L CB 1.897 43.952 42.059 -0.008 0.000 1.247 89 L HN 0.326 nan 8.230 nan 0.000 0.416 90 V N 1.533 121.398 119.914 -0.082 0.000 2.435 90 V HA 0.488 4.608 4.120 0.000 0.000 0.290 90 V C 0.439 176.516 176.094 -0.028 0.000 1.030 90 V CA -0.569 61.605 62.300 -0.210 0.000 0.881 90 V CB 1.705 33.273 31.823 -0.425 0.000 0.983 90 V HN 0.864 nan 8.190 nan 0.000 0.445 91 T N 1.299 115.801 114.554 -0.087 0.000 2.936 91 T HA 0.378 4.729 4.350 0.000 0.000 0.282 91 T C 1.073 175.304 174.700 -0.782 0.000 1.003 91 T CA -0.633 61.325 62.100 -0.238 0.000 1.005 91 T CB 1.534 70.364 68.868 -0.064 0.000 1.097 91 T HN 0.580 nan 8.240 nan 0.000 0.532 92 R N 0.238 120.202 120.500 -0.892 0.000 2.139 92 R HA -0.145 4.195 4.340 0.000 0.000 0.243 92 R C 0.992 176.905 176.300 -0.645 0.000 1.145 92 R CA 1.726 57.114 56.100 -1.187 0.000 0.976 92 R CB -0.368 29.656 30.300 -0.460 0.000 0.866 92 R HN 0.725 nan 8.270 nan 0.000 0.449 93 E N 0.452 120.458 120.200 -0.324 0.000 2.438 93 E HA -0.011 4.339 4.350 0.000 0.000 0.192 93 E C -0.143 176.414 176.600 -0.072 0.000 1.110 93 E CA 0.113 56.435 56.400 -0.130 0.000 0.893 93 E CB -0.462 29.209 29.700 -0.049 0.000 0.990 93 E HN 0.384 nan 8.360 nan 0.000 0.490 94 N N 1.131 119.754 118.700 -0.129 0.000 2.693 94 N HA -0.175 4.565 4.740 0.000 0.000 0.249 94 N C -1.246 174.361 175.510 0.162 0.000 1.119 94 N CA 0.085 53.186 53.050 0.084 0.000 0.717 94 N CB -0.264 38.316 38.487 0.154 0.000 1.071 94 N HN 0.151 nan 8.380 nan 0.000 0.555 95 D N 0.150 120.603 120.400 0.088 0.000 2.177 95 D HA 0.240 4.880 4.640 0.000 0.000 0.247 95 D C -0.391 175.992 176.300 0.137 0.000 1.063 95 D CA 0.152 54.220 54.000 0.114 0.000 0.867 95 D CB 0.613 41.426 40.800 0.021 0.000 1.168 95 D HN 0.086 nan 8.370 nan 0.000 0.445 96 Y N 1.194 121.444 120.300 -0.084 0.000 2.342 96 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 96 Y C -0.301 175.562 175.900 -0.061 0.000 1.067 96 Y CA -0.531 57.601 58.100 0.054 0.000 1.128 96 Y CB 0.862 39.358 38.460 0.059 0.000 1.200 96 Y HN 0.233 nan 8.280 nan 0.000 0.464 97 Y N 2.446 122.954 120.300 0.346 0.000 2.446 97 Y HA 0.366 4.916 4.550 0.000 0.000 0.345 97 Y C -0.780 175.344 175.900 0.374 0.000 0.984 97 Y CA -1.438 56.843 58.100 0.303 0.000 1.058 97 Y CB 1.350 39.905 38.460 0.158 0.000 1.220 97 Y HN 0.497 nan 8.280 nan 0.000 0.455 98 F N 4.283 124.400 119.950 0.278 0.000 2.420 98 F HA 0.552 5.079 4.527 0.000 0.000 0.352 98 F C -0.937 174.848 175.800 -0.025 0.000 1.108 98 F CA -1.106 56.906 58.000 0.020 0.000 1.162 98 F CB 0.304 39.320 39.000 0.026 0.000 1.118 98 F HN 0.285 nan 8.300 nan 0.000 0.510 99 I N 9.173 129.283 120.570 -0.766 0.000 2.428 99 I HA 0.321 4.491 4.170 0.000 0.000 0.279 99 I C -2.148 173.454 176.117 -0.859 0.000 1.040 99 I CA -2.084 58.869 61.300 -0.578 0.000 1.171 99 I CB 0.897 38.721 38.000 -0.293 0.000 1.312 99 I HN 0.414 nan 8.210 nan 0.000 0.470 100 P HA 0.241 nan 4.420 nan 0.000 0.282 100 P C -0.577 176.504 177.300 -0.365 0.000 1.287 100 P CA -0.324 62.469 63.100 -0.513 0.000 0.792 100 P CB 0.609 32.192 31.700 -0.196 0.000 1.163 101 N N -1.440 117.125 118.700 -0.225 0.000 2.725 101 N HA -0.215 4.525 4.740 0.000 0.000 0.251 101 N C -0.346 174.935 175.510 -0.381 0.000 1.031 101 N CA 0.876 53.818 53.050 -0.180 0.000 0.720 101 N CB -1.572 36.845 38.487 -0.117 0.000 0.930 101 N HN 0.509 nan 8.380 nan 0.000 0.543 102 I N -0.050 120.298 120.570 -0.369 0.000 2.702 102 I HA 0.263 4.433 4.170 0.000 0.000 0.287 102 I C -1.123 174.865 176.117 -0.215 0.000 1.342 102 I CA -0.686 60.285 61.300 -0.548 0.000 1.063 102 I CB 1.531 39.032 38.000 -0.831 0.000 1.331 102 I HN 0.210 nan 8.210 nan 0.000 0.427 103 H N 7.119 125.982 119.070 -0.344 0.000 2.529 103 H HA 0.665 5.221 4.556 0.000 0.000 0.348 103 H C -1.969 173.177 175.328 -0.303 0.000 1.079 103 H CA -0.697 55.203 56.048 -0.246 0.000 1.198 103 H CB 1.163 30.734 29.762 -0.319 0.000 1.521 103 H HN 0.383 nan 8.280 nan 0.000 0.514 104 F N 7.254 126.811 119.950 -0.655 0.000 2.308 104 F HA 0.309 4.836 4.527 0.000 0.000 0.370 104 F C -2.076 173.340 175.800 -0.640 0.000 1.100 104 F CA -2.485 55.239 58.000 -0.460 0.000 1.108 104 F CB 1.218 40.029 39.000 -0.315 0.000 1.293 104 F HN 0.450 nan 8.300 nan 0.000 0.478 105 P HA -0.051 nan 4.420 nan 0.000 0.268 105 P C 0.535 177.923 177.300 0.146 0.000 1.205 105 P CA -0.066 62.926 63.100 -0.180 0.000 0.771 105 P CB 1.718 33.398 31.700 -0.034 0.000 0.858 106 L N 2.343 123.589 121.223 0.038 0.000 2.307 106 L HA 0.148 4.488 4.340 0.000 0.000 0.211 106 L C 0.934 177.736 176.870 -0.114 0.000 1.099 106 L CA 1.276 55.973 54.840 -0.238 0.000 0.816 106 L CB -0.089 41.721 42.059 -0.415 0.000 0.952 106 L HN 0.431 nan 8.230 nan 0.000 0.455 107 S N -2.351 113.334 115.700 -0.025 0.000 2.599 107 S HA 0.414 4.884 4.470 0.000 0.000 0.294 107 S C 0.849 175.468 174.600 0.031 0.000 1.094 107 S CA -0.227 57.973 58.200 -0.000 0.000 0.931 107 S CB 1.524 64.725 63.200 0.001 0.000 1.093 107 S HN 0.097 nan 8.310 nan 0.000 0.488 108 V N 1.185 121.116 119.914 0.029 0.000 2.788 108 V HA 0.257 4.377 4.120 0.000 0.000 0.251 108 V C 0.485 176.602 176.094 0.039 0.000 1.068 108 V CA 0.861 63.180 62.300 0.031 0.000 1.090 108 V CB -1.172 30.664 31.823 0.022 0.000 0.710 108 V HN 0.732 nan 8.190 nan 0.000 0.467 109 N N 2.054 120.776 118.700 0.037 0.000 3.331 109 N HA 0.266 5.006 4.740 0.000 0.000 0.303 109 N C -0.295 175.241 175.510 0.044 0.000 1.326 109 N CA 0.055 53.130 53.050 0.042 0.000 1.207 109 N CB 0.086 38.592 38.487 0.032 0.000 1.477 109 N HN 0.759 nan 8.380 nan 0.000 0.541 110 E N 0.732 120.967 120.200 0.059 0.000 2.176 110 E HA 0.247 4.597 4.350 0.000 0.000 0.267 110 E C -0.538 176.105 176.600 0.073 0.000 0.893 110 E CA -0.694 55.742 56.400 0.059 0.000 0.761 110 E CB 1.056 30.800 29.700 0.074 0.000 1.133 110 E HN 0.361 nan 8.360 nan 0.000 0.409 111 T N 1.566 116.149 114.554 0.048 0.000 2.874 111 T HA 0.251 4.602 4.350 0.000 0.000 0.281 111 T C 0.987 175.710 174.700 0.038 0.000 0.994 111 T CA -0.618 61.505 62.100 0.038 0.000 1.015 111 T CB 1.682 70.560 68.868 0.017 0.000 1.028 111 T HN 0.581 nan 8.240 nan 0.000 0.523 112 R N 0.455 120.970 120.500 0.026 0.000 2.115 112 R HA -0.026 4.315 4.340 0.000 0.000 0.230 112 R C 1.970 178.280 176.300 0.017 0.000 1.111 112 R CA 1.528 57.644 56.100 0.027 0.000 0.976 112 R CB -0.570 29.725 30.300 -0.007 0.000 0.870 112 R HN 0.797 nan 8.270 nan 0.000 0.445 113 E N 0.294 120.499 120.200 0.010 0.000 2.047 113 E HA -0.055 4.295 4.350 0.000 0.000 0.191 113 E C 0.031 176.643 176.600 0.020 0.000 0.987 113 E CA 1.429 57.836 56.400 0.012 0.000 0.799 113 E CB 0.149 29.854 29.700 0.009 0.000 0.752 113 E HN 0.152 nan 8.360 nan 0.000 0.449 114 K N 0.909 121.320 120.400 0.018 0.000 2.562 114 K HA 0.311 4.631 4.320 0.000 0.000 0.206 114 K C -2.628 173.967 176.600 -0.007 0.000 1.033 114 K CA -1.672 54.631 56.287 0.027 0.000 1.029 114 K CB 1.715 34.237 32.500 0.037 0.000 1.393 114 K HN -0.015 nan 8.250 nan 0.000 0.539 115 P HA 0.008 nan 4.420 nan 0.000 0.272 115 P C -0.317 176.777 177.300 -0.344 0.000 1.240 115 P CA -0.229 62.708 63.100 -0.270 0.000 0.791 115 P CB 0.596 31.911 31.700 -0.641 0.000 0.978 116 T N -1.530 112.834 114.554 -0.316 0.000 2.855 116 T HA 0.646 4.996 4.350 0.000 0.000 0.281 116 T C -1.028 173.510 174.700 -0.271 0.000 1.007 116 T CA -0.552 61.435 62.100 -0.188 0.000 1.009 116 T CB 0.432 69.273 68.868 -0.044 0.000 0.983 116 T HN 0.168 nan 8.240 nan 0.000 0.455 117 Y N -0.142 120.248 120.300 0.150 0.000 2.485 117 Y HA 0.462 5.012 4.550 0.000 0.000 0.345 117 Y C 1.035 176.991 175.900 0.094 0.000 0.998 117 Y CA -1.230 56.994 58.100 0.206 0.000 1.059 117 Y CB 1.468 40.042 38.460 0.189 0.000 1.234 117 Y HN 0.678 nan 8.280 nan 0.000 0.461 118 H N 0.545 119.732 119.070 0.195 0.000 2.544 118 H HA 0.258 4.814 4.556 0.000 0.000 0.365 118 H C -0.962 174.589 175.328 0.372 0.000 1.268 118 H CA -0.008 56.108 56.048 0.112 0.000 1.400 118 H CB 1.403 31.195 29.762 0.050 0.000 1.538 118 H HN 0.701 nan 8.280 nan 0.000 0.597 119 H N -1.148 118.220 119.070 0.497 0.000 3.288 119 H HA 0.253 4.809 4.556 0.000 0.000 0.337 119 H C -0.058 175.397 175.328 0.211 0.000 1.363 119 H CA 0.257 56.464 56.048 0.263 0.000 1.641 119 H CB -0.111 29.771 29.762 0.200 0.000 2.077 119 H HN 0.960 nan 8.280 nan 0.000 0.522 120 G N 3.198 111.953 108.800 -0.075 0.000 2.237 120 G HA2 -0.158 3.802 3.960 0.000 0.000 0.153 120 G HA3 -0.158 3.802 3.960 0.000 0.000 0.153 120 G C -0.342 174.634 174.900 0.125 0.000 1.039 120 G CA -0.121 44.966 45.100 -0.022 0.000 0.719 120 G HN 0.715 nan 8.290 nan 0.000 0.491 121 T N 0.685 115.326 114.554 0.144 0.000 2.758 121 T HA 0.628 4.978 4.350 0.000 0.000 0.285 121 T C -0.589 174.188 174.700 0.129 0.000 0.981 121 T CA -0.332 61.844 62.100 0.128 0.000 0.965 121 T CB 1.959 70.897 68.868 0.118 0.000 0.927 121 T HN 0.605 nan 8.240 nan 0.000 0.448 122 L N 5.327 126.602 121.223 0.087 0.000 2.376 122 L HA 0.667 5.007 4.340 0.000 0.000 0.275 122 L C -1.492 175.346 176.870 -0.054 0.000 0.987 122 L CA -0.512 54.366 54.840 0.063 0.000 0.828 122 L CB 0.999 43.061 42.059 0.005 0.000 1.249 122 L HN 0.593 nan 8.230 nan 0.000 0.409 123 L N 2.906 124.092 121.223 -0.061 0.000 2.323 123 L HA 0.638 4.979 4.340 0.000 0.000 0.265 123 L C -0.988 175.816 176.870 -0.109 0.000 1.012 123 L CA -0.922 53.865 54.840 -0.088 0.000 0.820 123 L CB 2.075 44.104 42.059 -0.049 0.000 1.334 123 L HN 0.473 nan 8.230 nan 0.000 0.427 124 D N 0.036 120.299 120.400 -0.228 0.000 2.192 124 D HA 0.746 5.386 4.640 0.000 0.000 0.246 124 D C -0.358 175.403 176.300 -0.898 0.000 1.042 124 D CA 0.049 53.832 54.000 -0.361 0.000 0.847 124 D CB 2.154 42.822 40.800 -0.220 0.000 1.186 124 D HN 0.682 nan 8.370 nan 0.000 0.461 125 G N 1.851 110.183 108.800 -0.781 0.000 2.489 125 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 125 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 125 G C -1.683 173.036 174.900 -0.302 0.000 1.311 125 G CA -0.815 43.695 45.100 -0.983 0.000 0.813 125 G HN 0.542 nan 8.290 nan 0.000 0.480 126 E N -1.083 118.907 120.200 -0.350 0.000 2.356 126 E HA 0.569 4.919 4.350 0.000 0.000 0.275 126 E C -1.747 174.751 176.600 -0.169 0.000 0.904 126 E CA -1.032 55.318 56.400 -0.082 0.000 0.757 126 E CB 2.703 32.435 29.700 0.052 0.000 1.232 126 E HN 0.393 nan 8.360 nan 0.000 0.442 127 L N 3.396 124.599 121.223 -0.033 0.000 2.315 127 L HA 0.214 4.554 4.340 0.000 0.000 0.278 127 L C -0.516 176.325 176.870 -0.048 0.000 1.088 127 L CA -0.525 54.294 54.840 -0.035 0.000 0.899 127 L CB 0.753 42.788 42.059 -0.039 0.000 1.277 127 L HN 0.539 nan 8.230 nan 0.000 0.431 128 V N 2.645 122.509 119.914 -0.084 0.000 3.036 128 V HA 0.472 4.592 4.120 0.000 0.000 0.308 128 V C -0.158 175.946 176.094 0.017 0.000 1.070 128 V CA -0.900 61.358 62.300 -0.069 0.000 1.056 128 V CB 1.693 33.370 31.823 -0.244 0.000 1.084 128 V HN 0.591 nan 8.190 nan 0.000 0.471 129 L N 2.248 123.509 121.223 0.064 0.000 2.301 129 L HA 0.482 4.822 4.340 0.000 0.000 0.278 129 L C 0.035 176.988 176.870 0.139 0.000 1.022 129 L CA -0.435 54.460 54.840 0.091 0.000 0.854 129 L CB 0.961 43.062 42.059 0.070 0.000 1.226 129 L HN 0.765 nan 8.230 nan 0.000 0.429 130 E N 4.691 124.986 120.200 0.158 0.000 2.238 130 E HA 0.024 4.375 4.350 0.000 0.000 0.264 130 E C -0.299 176.355 176.600 0.090 0.000 1.136 130 E CA 0.112 56.623 56.400 0.184 0.000 0.929 130 E CB 0.088 29.890 29.700 0.170 0.000 1.010 130 E HN 0.540 nan 8.360 nan 0.000 0.440 131 N N 2.344 121.101 118.700 0.094 0.000 2.628 131 N HA 0.051 4.791 4.740 0.000 0.000 0.299 131 N C -0.249 175.287 175.510 0.043 0.000 1.834 131 N CA -0.481 52.596 53.050 0.046 0.000 0.871 131 N CB 0.543 39.061 38.487 0.051 0.000 1.377 131 N HN 0.033 nan 8.380 nan 0.000 0.493 132 R N 1.238 121.763 120.500 0.041 0.000 2.865 132 R HA 0.268 4.608 4.340 0.000 0.000 0.370 132 R C 0.312 176.618 176.300 0.010 0.000 1.168 132 R CA -0.050 56.089 56.100 0.064 0.000 1.058 132 R CB -0.463 29.938 30.300 0.169 0.000 1.419 132 R HN 0.610 nan 8.270 nan 0.000 0.580 133 N N -2.251 116.425 118.700 -0.040 0.000 1.895 133 N HA -0.094 4.646 4.740 0.000 0.000 0.243 133 N C 0.786 176.273 175.510 -0.040 0.000 1.350 133 N CA 0.504 53.517 53.050 -0.062 0.000 0.789 133 N CB 0.546 38.942 38.487 -0.151 0.000 1.195 133 N HN -0.114 nan 8.380 nan 0.000 0.489 134 V N 0.913 120.809 119.914 -0.030 0.000 1.453 134 V HA -0.391 3.729 4.120 0.000 0.000 0.040 134 V C 2.413 178.495 176.094 -0.019 0.000 1.460 134 V CA 2.304 64.595 62.300 -0.015 0.000 2.285 134 V CB -2.615 29.205 31.823 -0.004 0.000 1.629 134 V HN 0.715 nan 8.190 nan 0.000 0.876 135 S N 0.054 115.735 115.700 -0.033 0.000 2.353 135 S HA -0.170 4.300 4.470 0.000 0.000 0.222 135 S C 0.708 175.294 174.600 -0.024 0.000 1.035 135 S CA 1.864 60.047 58.200 -0.029 0.000 1.025 135 S CB -0.072 63.103 63.200 -0.041 0.000 0.902 135 S HN 0.865 nan 8.310 nan 0.000 0.440 136 E N 1.550 121.730 120.200 -0.033 0.000 2.649 136 E HA 0.322 4.672 4.350 0.000 0.000 0.310 136 E C -3.094 173.496 176.600 -0.016 0.000 1.036 136 E CA -1.644 54.745 56.400 -0.019 0.000 0.772 136 E CB 1.785 31.475 29.700 -0.018 0.000 1.513 136 E HN 0.291 nan 8.360 nan 0.000 0.384 137 P HA -0.016 nan 4.420 nan 0.000 0.264 137 P C -0.556 176.765 177.300 0.035 0.000 1.236 137 P CA 0.100 63.209 63.100 0.015 0.000 0.811 137 P CB 0.466 32.181 31.700 0.024 0.000 0.840 138 V N 5.321 125.261 119.914 0.043 0.000 2.834 138 V HA 0.418 4.538 4.120 0.000 0.000 0.313 138 V C -0.390 175.771 176.094 0.111 0.000 1.060 138 V CA -1.013 61.334 62.300 0.078 0.000 0.989 138 V CB 1.827 33.698 31.823 0.081 0.000 1.041 138 V HN 0.223 nan 8.190 nan 0.000 0.459 139 L N 5.913 127.224 121.223 0.146 0.000 2.282 139 L HA 0.628 4.968 4.340 0.000 0.000 0.288 139 L C -0.128 176.878 176.870 0.228 0.000 1.033 139 L CA 0.231 55.171 54.840 0.167 0.000 0.807 139 L CB 1.107 43.273 42.059 0.178 0.000 1.209 139 L HN 0.805 nan 8.230 nan 0.000 0.423 140 R N 3.709 124.312 120.500 0.171 0.000 2.750 140 R HA 0.373 4.713 4.340 0.000 0.000 0.281 140 R C -1.976 174.360 176.300 0.059 0.000 0.972 140 R CA -0.731 55.476 56.100 0.178 0.000 0.912 140 R CB 1.389 31.785 30.300 0.161 0.000 1.187 140 R HN 0.607 nan 8.270 nan 0.000 0.464 141 Y N 3.881 124.104 120.300 -0.128 0.000 2.369 141 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 141 Y C -1.286 174.530 175.900 -0.140 0.000 0.961 141 Y CA -0.560 57.356 58.100 -0.306 0.000 1.186 141 Y CB 1.356 39.403 38.460 -0.689 0.000 1.139 141 Y HN 0.281 nan 8.280 nan 0.000 0.494 142 V N 8.485 128.065 119.914 -0.556 0.000 2.350 142 V HA 0.302 4.422 4.120 0.000 0.000 0.276 142 V C 0.135 175.886 176.094 -0.572 0.000 1.028 142 V CA -0.762 61.298 62.300 -0.398 0.000 0.860 142 V CB 0.873 32.544 31.823 -0.254 0.000 0.990 142 V HN 0.646 nan 8.190 nan 0.000 0.453 143 I N 5.914 126.265 120.570 -0.366 0.000 2.395 143 I HA 0.247 4.417 4.170 0.000 0.000 0.289 143 I C 0.573 176.579 176.117 -0.185 0.000 1.023 143 I CA 0.040 61.150 61.300 -0.316 0.000 1.350 143 I CB 0.671 38.689 38.000 0.030 0.000 1.409 143 I HN 0.791 nan 8.210 nan 0.000 0.507 144 F N 1.671 121.545 119.950 -0.126 0.000 2.798 144 F HA 0.567 5.094 4.527 0.000 0.000 0.328 144 F C -0.254 175.549 175.800 0.004 0.000 1.098 144 F CA -0.577 57.330 58.000 -0.155 0.000 1.172 144 F CB 0.214 39.122 39.000 -0.153 0.000 1.072 144 F HN 0.270 nan 8.300 nan 0.000 0.555 145 D N 0.452 120.860 120.400 0.013 0.000 2.742 145 D HA 0.629 5.269 4.640 0.000 0.000 0.262 145 D C -1.719 174.580 176.300 -0.001 0.000 1.240 145 D CA -0.145 53.940 54.000 0.143 0.000 0.752 145 D CB 2.176 43.175 40.800 0.332 0.000 1.290 145 D HN 0.248 nan 8.370 nan 0.000 0.420 146 A N 1.266 124.089 122.820 0.005 0.000 2.422 146 A HA 0.608 4.928 4.320 0.000 0.000 0.302 146 A C -0.324 177.120 177.584 -0.233 0.000 1.041 146 A CA -0.382 51.602 52.037 -0.089 0.000 0.708 146 A CB 1.127 20.128 19.000 0.001 0.000 1.257 146 A HN 0.335 nan 8.150 nan 0.000 0.414 147 L N 1.116 122.153 121.223 -0.309 0.000 2.470 147 L HA 0.590 4.930 4.340 0.000 0.000 0.219 147 L C 0.970 177.721 176.870 -0.198 0.000 1.071 147 L CA 1.672 56.286 54.840 -0.376 0.000 0.850 147 L CB 0.102 41.899 42.059 -0.437 0.000 1.040 147 L HN 0.956 nan 8.230 nan 0.000 0.475 148 A N -0.508 122.227 122.820 -0.142 0.000 2.577 148 A HA 0.704 5.024 4.320 0.000 0.000 0.297 148 A C -1.732 175.822 177.584 -0.051 0.000 1.060 148 A CA -0.275 51.701 52.037 -0.102 0.000 0.697 148 A CB 1.025 19.995 19.000 -0.050 0.000 1.281 148 A HN -0.105 nan 8.150 nan 0.000 0.402 149 I N 1.922 122.457 120.570 -0.058 0.000 2.439 149 I HA 0.516 4.686 4.170 0.000 0.000 0.285 149 I C 0.349 176.569 176.117 0.172 0.000 1.021 149 I CA 0.217 61.556 61.300 0.066 0.000 1.091 149 I CB 1.345 39.375 38.000 0.049 0.000 1.242 149 I HN 0.843 nan 8.210 nan 0.000 0.439 150 H N 5.544 124.677 119.070 0.105 0.000 2.626 150 H HA -0.195 4.361 4.556 0.000 0.000 0.317 150 H C 1.230 176.584 175.328 0.043 0.000 1.140 150 H CA 0.942 57.038 56.048 0.080 0.000 1.134 150 H CB -0.964 28.821 29.762 0.039 0.000 1.486 150 H HN 1.042 nan 8.280 nan 0.000 0.417 151 G N -0.299 108.518 108.800 0.028 0.000 2.217 151 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 151 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 151 G C 0.407 175.285 174.900 -0.037 0.000 0.990 151 G CA 0.350 45.417 45.100 -0.056 0.000 0.627 151 G HN 0.770 nan 8.290 nan 0.000 0.522 152 K N 0.880 121.267 120.400 -0.022 0.000 2.281 152 K HA 0.519 4.839 4.320 0.000 0.000 0.272 152 K C 0.592 177.144 176.600 -0.081 0.000 1.048 152 K CA -0.447 55.814 56.287 -0.043 0.000 0.898 152 K CB 0.518 32.996 32.500 -0.037 0.000 1.128 152 K HN 0.302 nan 8.250 nan 0.000 0.460 153 C N 5.913 125.177 119.300 -0.060 0.000 2.657 153 C HA 0.202 4.662 4.460 0.000 0.000 0.420 153 C C 1.278 176.204 174.990 -0.107 0.000 1.323 153 C CA -0.222 58.757 59.018 -0.064 0.000 1.894 153 C CB -1.204 26.524 27.740 -0.019 0.000 2.681 153 C HN 0.955 nan 8.230 nan 0.000 0.613 154 I N 4.261 124.747 120.570 -0.140 0.000 4.026 154 I HA 0.215 4.385 4.170 0.000 0.000 0.324 154 I C 1.132 177.193 176.117 -0.095 0.000 1.474 154 I CA -0.081 61.118 61.300 -0.168 0.000 1.107 154 I CB -0.496 37.275 38.000 -0.382 0.000 1.345 154 I HN 0.705 nan 8.210 nan 0.000 0.531 155 I N 0.291 120.820 120.570 -0.067 0.000 2.700 155 I HA -0.158 4.012 4.170 0.000 0.000 0.261 155 I C 1.070 177.181 176.117 -0.010 0.000 1.219 155 I CA 1.306 62.590 61.300 -0.027 0.000 1.463 155 I CB -0.508 37.483 38.000 -0.014 0.000 1.092 155 I HN 0.292 nan 8.210 nan 0.000 0.452 156 D N 1.890 122.276 120.400 -0.024 0.000 2.676 156 D HA 0.083 4.723 4.640 0.000 0.000 0.239 156 D C 0.046 176.345 176.300 -0.002 0.000 1.213 156 D CA -0.132 53.856 54.000 -0.020 0.000 0.835 156 D CB 0.011 40.800 40.800 -0.018 0.000 1.009 156 D HN 0.338 nan 8.370 nan 0.000 0.479 157 R N 0.411 120.918 120.500 0.012 0.000 2.744 157 R HA 0.494 4.834 4.340 0.000 0.000 0.279 157 R C -2.847 173.473 176.300 0.033 0.000 0.977 157 R CA -2.377 53.746 56.100 0.039 0.000 0.906 157 R CB 0.505 30.854 30.300 0.082 0.000 1.197 157 R HN -0.035 nan 8.270 nan 0.000 0.463 158 P HA -0.012 nan 4.420 nan 0.000 0.268 158 P C 1.211 178.516 177.300 0.008 0.000 1.208 158 P CA -0.389 62.703 63.100 -0.012 0.000 0.777 158 P CB 0.673 32.367 31.700 -0.010 0.000 0.875 159 L N 4.657 125.842 121.223 -0.062 0.000 2.021 159 L HA -0.131 4.209 4.340 0.000 0.000 0.215 159 L C -0.761 176.154 176.870 0.076 0.000 1.074 159 L CA 2.901 57.720 54.840 -0.036 0.000 0.760 159 L CB -2.051 39.872 42.059 -0.227 0.000 0.889 159 L HN 0.382 nan 8.230 nan 0.000 0.433 160 P HA -0.188 nan 4.420 nan 0.000 0.216 160 P C 1.317 178.740 177.300 0.206 0.000 1.150 160 P CA 1.441 64.689 63.100 0.246 0.000 0.837 160 P CB 0.013 31.878 31.700 0.276 0.000 0.786 161 K N 0.199 120.696 120.400 0.161 0.000 2.057 161 K HA -0.049 4.271 4.320 0.000 0.000 0.206 161 K C 2.479 179.251 176.600 0.287 0.000 1.050 161 K CA 1.239 57.637 56.287 0.186 0.000 0.935 161 K CB -0.367 32.237 32.500 0.174 0.000 0.715 161 K HN 0.009 nan 8.250 nan 0.000 0.439 162 R N 0.036 120.685 120.500 0.248 0.000 2.075 162 R HA -0.047 4.293 4.340 0.000 0.000 0.232 162 R C 2.255 178.733 176.300 0.296 0.000 1.126 162 R CA 1.347 57.604 56.100 0.261 0.000 0.963 162 R CB -0.504 29.895 30.300 0.165 0.000 0.858 162 R HN 0.173 nan 8.270 nan 0.000 0.435 163 L N -0.098 121.307 121.223 0.302 0.000 2.083 163 L HA -0.075 4.265 4.340 0.000 0.000 0.209 163 L C 2.595 179.603 176.870 0.231 0.000 1.083 163 L CA 1.311 56.383 54.840 0.387 0.000 0.752 163 L CB -0.953 41.411 42.059 0.509 0.000 0.899 163 L HN 0.369 nan 8.230 nan 0.000 0.433 164 G N -0.790 108.122 108.800 0.186 0.000 2.442 164 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 164 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 164 G C 1.369 176.261 174.900 -0.013 0.000 1.141 164 G CA 0.669 45.801 45.100 0.054 0.000 0.763 164 G HN 0.284 nan 8.290 nan 0.000 0.554 165 Y N 0.552 120.874 120.300 0.036 0.000 2.200 165 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 165 Y C 2.781 178.676 175.900 -0.008 0.000 1.137 165 Y CA 0.959 59.074 58.100 0.026 0.000 1.163 165 Y CB -0.062 38.425 38.460 0.046 0.000 0.988 165 Y HN 0.136 nan 8.280 nan 0.000 0.518 166 I N -0.621 120.021 120.570 0.120 0.000 2.226 166 I HA -0.306 3.864 4.170 0.000 0.000 0.245 166 I C 2.468 178.456 176.117 -0.216 0.000 1.100 166 I CA 1.913 63.191 61.300 -0.037 0.000 1.374 166 I CB -0.809 37.157 38.000 -0.057 0.000 1.057 166 I HN 0.290 nan 8.210 nan 0.000 0.413 167 T N -2.418 111.937 114.554 -0.331 0.000 2.995 167 T HA -0.092 4.258 4.350 0.000 0.000 0.269 167 T C 1.655 176.278 174.700 -0.129 0.000 1.091 167 T CA 1.059 62.962 62.100 -0.329 0.000 1.128 167 T CB 0.017 68.697 68.868 -0.313 0.000 0.891 167 T HN 0.177 nan 8.240 nan 0.000 0.492 168 E N 1.263 121.418 120.200 -0.074 0.000 2.162 168 E HA 0.174 4.524 4.350 0.000 0.000 0.193 168 E C 1.979 178.590 176.600 0.019 0.000 0.953 168 E CA 0.521 56.901 56.400 -0.035 0.000 0.849 168 E CB 0.094 29.752 29.700 -0.070 0.000 0.810 168 E HN 0.515 nan 8.360 nan 0.000 0.470 169 N N -0.570 118.172 118.700 0.071 0.000 2.282 169 N HA 0.062 4.802 4.740 0.000 0.000 0.185 169 N C -0.035 175.604 175.510 0.216 0.000 1.099 169 N CA 0.185 53.317 53.050 0.137 0.000 0.878 169 N CB 1.655 40.265 38.487 0.206 0.000 0.993 169 N HN -0.043 nan 8.380 nan 0.000 0.481 173 P HA -0.128 nan 4.420 nan 0.000 0.215 173 P C 1.124 178.498 177.300 0.124 0.000 1.153 173 P CA 1.105 64.268 63.100 0.105 0.000 0.853 173 P CB 0.062 31.846 31.700 0.140 0.000 0.788 174 F N 0.792 120.757 119.950 0.025 0.000 2.084 174 F HA -0.158 4.369 4.527 0.000 0.000 0.296 174 F C 1.677 177.507 175.800 0.050 0.000 1.111 174 F CA 1.611 59.615 58.000 0.006 0.000 1.224 174 F CB -0.762 38.228 39.000 -0.017 0.000 0.991 174 F HN -0.199 nan 8.300 nan 0.000 0.471 175 D N -0.004 120.541 120.400 0.242 0.000 2.239 175 D HA -0.238 4.402 4.640 0.000 0.000 0.202 175 D C 1.812 178.075 176.300 -0.062 0.000 0.993 175 D CA 1.285 55.352 54.000 0.112 0.000 0.874 175 D CB -0.432 40.431 40.800 0.105 0.000 0.922 175 D HN 0.319 nan 8.370 nan 0.000 0.464 176 N N -0.828 117.813 118.700 -0.098 0.000 2.207 176 N HA -0.105 4.635 4.740 0.000 0.000 0.182 176 N C 1.440 176.728 175.510 -0.371 0.000 1.020 176 N CA 0.477 53.372 53.050 -0.258 0.000 0.858 176 N CB -0.287 38.102 38.487 -0.163 0.000 0.991 176 N HN 0.129 nan 8.380 nan 0.000 0.427 177 F N 1.285 121.003 119.950 -0.387 0.000 2.216 177 F HA 0.018 4.546 4.527 0.000 0.000 0.300 177 F C 2.161 177.708 175.800 -0.422 0.000 1.085 177 F CA 1.159 58.925 58.000 -0.391 0.000 1.326 177 F CB -0.029 38.676 39.000 -0.492 0.000 1.027 177 F HN -0.018 nan 8.300 nan 0.000 0.497 178 K N 0.638 120.847 120.400 -0.318 0.000 2.155 178 K HA -0.183 4.137 4.320 0.000 0.000 0.203 178 K C 2.231 178.686 176.600 -0.242 0.000 1.052 178 K CA 1.031 57.159 56.287 -0.265 0.000 0.948 178 K CB -0.139 32.300 32.500 -0.102 0.000 0.728 178 K HN 0.264 nan 8.250 nan 0.000 0.448 179 K N -0.393 119.845 120.400 -0.272 0.000 2.217 179 K HA -0.119 4.201 4.320 0.000 0.000 0.202 179 K C 1.189 177.727 176.600 -0.104 0.000 1.051 179 K CA 1.117 57.278 56.287 -0.211 0.000 0.952 179 K CB 0.129 32.468 32.500 -0.270 0.000 0.736 179 K HN 0.238 nan 8.250 nan 0.000 0.453 180 H N -0.553 118.374 119.070 -0.238 0.000 2.654 180 H HA 0.204 4.760 4.556 0.000 0.000 0.264 180 H C -0.033 175.084 175.328 -0.350 0.000 0.954 180 H CA 0.182 56.077 56.048 -0.255 0.000 1.199 180 H CB 0.548 30.167 29.762 -0.237 0.000 1.446 180 H HN 0.154 nan 8.280 nan 0.000 0.516 181 N N 1.742 120.202 118.700 -0.400 0.000 2.679 181 N HA 0.082 4.822 4.740 0.000 0.000 0.302 181 N C -2.104 173.170 175.510 -0.393 0.000 1.941 181 N CA -0.885 51.870 53.050 -0.491 0.000 0.875 181 N CB 1.914 39.833 38.487 -0.946 0.000 1.278 181 N HN 0.197 nan 8.380 nan 0.000 0.490 182 P HA -0.153 nan 4.420 nan 0.000 0.217 182 P C 0.912 178.092 177.300 -0.200 0.000 1.150 182 P CA 1.322 64.302 63.100 -0.200 0.000 0.832 182 P CB 0.298 31.922 31.700 -0.126 0.000 0.787 183 D N 0.302 120.598 120.400 -0.173 0.000 2.149 183 D HA -0.166 4.474 4.640 0.000 0.000 0.198 183 D C 1.948 178.151 176.300 -0.163 0.000 0.990 183 D CA 1.043 54.960 54.000 -0.137 0.000 0.839 183 D CB -0.818 39.919 40.800 -0.106 0.000 0.948 183 D HN 0.130 nan 8.370 nan 0.000 0.460 184 I N 1.063 121.502 120.570 -0.218 0.000 2.193 184 I HA -0.165 4.005 4.170 0.000 0.000 0.240 184 I C 2.779 178.554 176.117 -0.570 0.000 1.084 184 I CA 0.522 61.691 61.300 -0.219 0.000 1.365 184 I CB -1.089 36.846 38.000 -0.108 0.000 1.064 184 I HN -0.029 nan 8.210 nan 0.000 0.410 185 V N 1.513 120.964 119.914 -0.772 0.000 2.515 185 V HA -0.162 3.958 4.120 0.000 0.000 0.250 185 V C 1.779 177.530 176.094 -0.573 0.000 1.058 185 V CA 1.389 62.950 62.300 -1.232 0.000 1.064 185 V CB -0.795 30.680 31.823 -0.579 0.000 0.675 185 V HN 0.447 nan 8.190 nan 0.000 0.461 186 N N -0.119 118.405 118.700 -0.294 0.000 2.336 186 N HA 0.054 4.794 4.740 0.000 0.000 0.189 186 N C 0.922 176.393 175.510 -0.065 0.000 1.113 186 N CA 0.212 53.189 53.050 -0.121 0.000 0.858 186 N CB 0.368 38.803 38.487 -0.087 0.000 0.970 186 N HN 0.408 nan 8.380 nan 0.000 0.471 187 S N 2.316 117.968 115.700 -0.080 0.000 2.572 187 S HA 0.128 4.598 4.470 0.000 0.000 0.279 187 S C -1.248 173.391 174.600 0.065 0.000 1.341 187 S CA -1.146 57.054 58.200 -0.000 0.000 1.043 187 S CB 1.054 64.264 63.200 0.018 0.000 0.887 187 S HN 0.079 nan 8.310 nan 0.000 0.516 188 P HA -0.009 nan 4.420 nan 0.000 0.239 188 P C 0.415 177.761 177.300 0.077 0.000 1.184 188 P CA 0.617 63.754 63.100 0.063 0.000 0.760 188 P CB 0.204 31.928 31.700 0.040 0.000 0.884 189 E N -0.689 119.567 120.200 0.095 0.000 2.250 189 E HA 0.031 4.381 4.350 0.000 0.000 0.192 189 E C 0.568 177.230 176.600 0.102 0.000 0.986 189 E CA -0.175 56.276 56.400 0.085 0.000 0.849 189 E CB -0.639 29.110 29.700 0.083 0.000 0.797 189 E HN 0.244 nan 8.360 nan 0.000 0.482 190 F N 4.047 123.969 119.950 -0.047 0.000 2.602 190 F HA -0.019 4.508 4.527 0.000 0.000 0.385 190 F C -0.976 174.738 175.800 -0.144 0.000 1.063 190 F CA -1.719 56.224 58.000 -0.095 0.000 1.233 190 F CB 0.681 39.655 39.000 -0.044 0.000 1.067 190 F HN -0.085 nan 8.300 nan 0.000 0.564 191 P HA -0.138 nan 4.420 nan 0.000 0.216 191 P C -0.591 176.552 177.300 -0.262 0.000 1.153 191 P CA 1.689 64.497 63.100 -0.487 0.000 0.848 191 P CB 0.050 31.195 31.700 -0.926 0.000 0.787 192 F N -3.916 116.010 119.950 -0.041 0.000 2.799 192 F HA 0.539 5.066 4.527 0.000 0.000 0.316 192 F C -1.146 174.782 175.800 0.213 0.000 1.155 192 F CA -2.033 56.023 58.000 0.094 0.000 0.916 192 F CB 0.487 39.518 39.000 0.052 0.000 1.294 192 F HN -0.438 nan 8.300 nan 0.000 0.447 193 K N 1.974 122.689 120.400 0.526 0.000 2.172 193 K HA 0.641 4.961 4.320 0.000 0.000 0.276 193 K C -0.590 176.233 176.600 0.372 0.000 1.013 193 K CA -1.062 55.497 56.287 0.453 0.000 0.913 193 K CB 2.299 34.997 32.500 0.330 0.000 1.055 193 K HN 0.723 nan 8.250 nan 0.000 0.461 194 V N -0.698 119.342 119.914 0.210 0.000 2.607 194 V HA 0.789 4.909 4.120 0.000 0.000 0.289 194 V C 0.124 176.282 176.094 0.106 0.000 1.053 194 V CA -0.247 62.096 62.300 0.071 0.000 0.996 194 V CB 1.144 32.747 31.823 -0.367 0.000 0.995 194 V HN 0.827 nan 8.190 nan 0.000 0.476 195 G N 3.661 112.524 108.800 0.105 0.000 2.731 195 G HA2 0.559 4.519 3.960 0.000 0.000 0.298 195 G HA3 0.559 4.519 3.960 0.000 0.000 0.298 195 G C -1.633 173.359 174.900 0.152 0.000 1.424 195 G CA -0.632 44.548 45.100 0.133 0.000 1.029 195 G HN 0.836 nan 8.290 nan 0.000 0.518 196 F N 2.543 122.506 119.950 0.023 0.000 2.404 196 F HA 0.493 5.020 4.527 0.000 0.000 0.358 196 F C 0.908 176.726 175.800 0.030 0.000 1.120 196 F CA -1.095 56.917 58.000 0.020 0.000 1.144 196 F CB 1.203 40.228 39.000 0.043 0.000 1.133 196 F HN 0.356 nan 8.300 nan 0.000 0.495 197 K N 4.029 124.200 120.400 -0.383 0.000 2.489 197 K HA 0.081 4.401 4.320 0.000 0.000 0.278 197 K C 0.348 176.715 176.600 -0.387 0.000 1.000 197 K CA 0.114 56.220 56.287 -0.302 0.000 1.012 197 K CB 0.466 32.850 32.500 -0.193 0.000 0.903 197 K HN 0.736 nan 8.250 nan 0.000 0.485 201 T N -2.106 112.157 114.554 -0.484 0.000 2.908 201 T HA 0.016 4.366 4.350 0.000 0.000 0.325 201 T C 1.310 175.870 174.700 -0.232 0.000 1.092 201 T CA 0.142 61.951 62.100 -0.486 0.000 1.125 201 T CB 1.005 69.109 68.868 -1.272 0.000 1.016 201 T HN 0.847 nan 8.240 nan 0.000 0.550 202 S N 1.975 117.791 115.700 0.193 0.000 2.374 202 S HA -0.250 4.220 4.470 0.000 0.000 0.227 202 S C 1.678 176.396 174.600 0.196 0.000 1.037 202 S CA 1.408 59.847 58.200 0.399 0.000 1.024 202 S CB -1.351 62.249 63.200 0.666 0.000 0.861 202 S HN 1.006 nan 8.310 nan 0.000 0.456 203 Y N 0.111 120.446 120.300 0.059 0.000 2.542 203 Y HA 0.399 4.949 4.550 0.000 0.000 0.326 203 Y C 1.114 176.886 175.900 -0.214 0.000 1.218 203 Y CA -0.088 57.966 58.100 -0.077 0.000 1.277 203 Y CB -0.885 37.477 38.460 -0.164 0.000 1.064 203 Y HN 0.314 nan 8.280 nan 0.000 0.499 204 H N -0.168 118.786 119.070 -0.194 0.000 2.750 204 H HA 0.509 5.065 4.556 0.000 0.000 0.252 204 H C 1.475 176.740 175.328 -0.105 0.000 1.176 204 H CA -0.193 55.751 56.048 -0.174 0.000 0.987 204 H CB 0.631 30.196 29.762 -0.329 0.000 1.810 204 H HN 0.498 nan 8.280 nan 0.000 0.630 205 A N 0.841 123.699 122.820 0.064 0.000 2.015 205 A HA -0.161 4.159 4.320 0.000 0.000 0.219 205 A C 2.188 179.777 177.584 0.009 0.000 1.163 205 A CA 1.556 53.597 52.037 0.007 0.000 0.646 205 A CB -0.039 18.979 19.000 0.029 0.000 0.806 205 A HN 0.457 nan 8.150 nan 0.000 0.448 206 D N 0.418 120.846 120.400 0.047 0.000 2.149 206 D HA -0.202 4.439 4.640 0.000 0.000 0.198 206 D C 0.742 177.052 176.300 0.018 0.000 0.990 206 D CA 1.592 55.616 54.000 0.041 0.000 0.839 206 D CB -0.648 40.192 40.800 0.067 0.000 0.948 206 D HN 0.339 nan 8.370 nan 0.000 0.460 207 D N 0.060 120.465 120.400 0.008 0.000 2.224 207 D HA -0.047 4.593 4.640 0.000 0.000 0.205 207 D C 2.283 178.546 176.300 -0.062 0.000 0.965 207 D CA 0.371 54.343 54.000 -0.046 0.000 0.852 207 D CB 0.113 40.843 40.800 -0.116 0.000 0.947 207 D HN 0.187 nan 8.370 nan 0.000 0.494 208 V N 0.593 120.473 119.914 -0.057 0.000 2.407 208 V HA -0.125 3.995 4.120 0.000 0.000 0.245 208 V C 2.522 178.589 176.094 -0.045 0.000 1.041 208 V CA 0.875 63.134 62.300 -0.070 0.000 1.040 208 V CB -0.302 31.468 31.823 -0.088 0.000 0.671 208 V HN 0.153 nan 8.190 nan 0.000 0.455 209 L N 0.868 122.080 121.223 -0.017 0.000 2.017 209 L HA -0.089 4.251 4.340 0.000 0.000 0.208 209 L C 1.935 178.805 176.870 0.001 0.000 1.073 209 L CA 1.760 56.608 54.840 0.013 0.000 0.745 209 L CB -0.503 41.584 42.059 0.048 0.000 0.894 209 L HN 0.488 nan 8.230 nan 0.000 0.432 210 S N -0.656 115.040 115.700 -0.007 0.000 3.324 210 S HA 0.300 4.770 4.470 0.000 0.000 0.229 210 S C -0.053 174.528 174.600 -0.032 0.000 1.417 210 S CA -0.442 57.751 58.200 -0.012 0.000 1.211 210 S CB -0.130 63.067 63.200 -0.006 0.000 1.157 210 S HN 0.294 nan 8.310 nan 0.000 0.491 214 K N 0.734 121.088 120.400 -0.077 0.000 2.404 214 K HA 0.274 4.594 4.320 0.000 0.000 0.194 214 K C 0.386 176.872 176.600 -0.191 0.000 1.023 214 K CA 0.004 56.240 56.287 -0.085 0.000 1.094 214 K CB 1.083 33.528 32.500 -0.093 0.000 0.841 214 K HN 0.139 nan 8.250 nan 0.000 0.523 215 L N 0.684 121.766 121.223 -0.236 0.000 2.473 215 L HA 0.078 4.418 4.340 0.000 0.000 0.268 215 L C 1.134 177.867 176.870 -0.229 0.000 1.215 215 L CA 0.090 54.678 54.840 -0.420 0.000 0.823 215 L CB 0.262 42.034 42.059 -0.478 0.000 1.099 215 L HN 0.072 nan 8.230 nan 0.000 0.483 216 F N -0.647 119.116 119.950 -0.312 0.000 2.743 216 F HA 0.024 4.551 4.527 0.000 0.000 0.297 216 F C 1.263 177.033 175.800 -0.048 0.000 1.131 216 F CA -0.552 57.387 58.000 -0.102 0.000 1.426 216 F CB 0.098 39.122 39.000 0.040 0.000 1.116 216 F HN 0.583 nan 8.300 nan 0.000 0.583 217 H N -0.639 118.531 119.070 0.166 0.000 2.960 217 H HA 0.746 5.302 4.556 0.000 0.000 0.302 217 H C -0.381 174.977 175.328 0.050 0.000 1.515 217 H CA -1.284 54.821 56.048 0.095 0.000 1.431 217 H CB 0.618 30.421 29.762 0.069 0.000 1.890 217 H HN -0.107 nan 8.280 nan 0.000 0.762 218 A N 0.352 123.278 122.820 0.177 0.000 2.286 218 A HA 0.522 4.842 4.320 0.000 0.000 0.286 218 A C -0.460 177.174 177.584 0.083 0.000 1.097 218 A CA -0.423 51.663 52.037 0.082 0.000 0.821 218 A CB 0.452 19.491 19.000 0.064 0.000 1.076 218 A HN 0.600 nan 8.150 nan 0.000 0.490 219 S N 0.376 116.090 115.700 0.023 0.000 2.668 219 S HA 0.335 4.805 4.470 0.000 0.000 0.277 219 S C -0.703 173.879 174.600 -0.029 0.000 1.170 219 S CA -0.528 57.675 58.200 0.004 0.000 0.994 219 S CB 1.635 64.826 63.200 -0.015 0.000 1.051 219 S HN 0.725 nan 8.310 nan 0.000 0.484 220 D N 1.763 122.134 120.400 -0.048 0.000 2.269 220 D HA 0.327 4.968 4.640 0.000 0.000 0.220 220 D C 1.430 177.642 176.300 -0.147 0.000 0.962 220 D CA 1.047 54.993 54.000 -0.090 0.000 0.884 220 D CB 0.217 40.963 40.800 -0.089 0.000 1.023 220 D HN 0.617 nan 8.370 nan 0.000 0.484 221 G N -1.082 107.640 108.800 -0.130 0.000 3.111 221 G HA2 0.618 4.578 3.960 0.000 0.000 0.158 221 G HA3 0.618 4.578 3.960 0.000 0.000 0.158 221 G C -1.523 173.375 174.900 -0.004 0.000 1.161 221 G CA -0.572 44.439 45.100 -0.148 0.000 1.025 221 G HN 0.038 nan 8.290 nan 0.000 0.619 222 L N 0.478 121.752 121.223 0.084 0.000 2.393 222 L HA 0.607 4.947 4.340 0.000 0.000 0.260 222 L C -1.226 175.590 176.870 -0.091 0.000 1.002 222 L CA -0.925 53.897 54.840 -0.029 0.000 0.818 222 L CB 2.575 44.587 42.059 -0.080 0.000 1.369 222 L HN 0.215 nan 8.230 nan 0.000 0.412 223 I N 2.027 122.470 120.570 -0.211 0.000 2.382 223 I HA 0.286 4.456 4.170 0.000 0.000 0.286 223 I C -0.905 175.113 176.117 -0.166 0.000 1.002 223 I CA -0.498 60.722 61.300 -0.133 0.000 1.135 223 I CB 1.329 39.225 38.000 -0.173 0.000 1.288 223 I HN 0.419 nan 8.210 nan 0.000 0.448 224 Y N 4.349 124.727 120.300 0.130 0.000 2.367 224 Y HA 0.329 4.879 4.550 0.000 0.000 0.342 224 Y C 0.822 176.911 175.900 0.315 0.000 0.979 224 Y CA -0.179 58.084 58.100 0.272 0.000 1.161 224 Y CB 1.338 39.980 38.460 0.302 0.000 1.155 224 Y HN 0.392 nan 8.280 nan 0.000 0.503 225 T N 3.326 118.097 114.554 0.362 0.000 2.779 225 T HA 0.162 4.512 4.350 0.000 0.000 0.280 225 T C -0.528 174.004 174.700 -0.280 0.000 0.987 225 T CA -0.584 61.565 62.100 0.081 0.000 0.966 225 T CB 0.726 69.612 68.868 0.028 0.000 0.933 225 T HN 0.738 nan 8.240 nan 0.000 0.442 226 C N 3.258 122.179 119.300 -0.632 0.000 2.648 226 C HA 0.514 4.974 4.460 0.000 0.000 0.419 226 C C 1.561 176.165 174.990 -0.643 0.000 1.352 226 C CA -0.221 58.133 59.018 -1.106 0.000 1.816 226 C CB -1.107 26.168 27.740 -0.775 0.000 2.598 226 C HN 1.011 nan 8.230 nan 0.000 0.598 227 A N 3.807 126.230 122.820 -0.662 0.000 2.415 227 A HA 0.234 4.554 4.320 0.000 0.000 0.248 227 A C 1.354 178.731 177.584 -0.344 0.000 1.299 227 A CA 0.191 51.866 52.037 -0.604 0.000 0.899 227 A CB -0.158 18.297 19.000 -0.909 0.000 0.997 227 A HN 0.966 nan 8.150 nan 0.000 0.506 228 E N -0.392 119.631 120.200 -0.295 0.000 2.399 228 E HA 0.045 4.395 4.350 0.000 0.000 0.206 228 E C 0.489 177.003 176.600 -0.144 0.000 0.812 228 E CA 0.601 56.890 56.400 -0.184 0.000 1.138 228 E CB 0.076 29.677 29.700 -0.166 0.000 1.140 228 E HN 0.526 nan 8.360 nan 0.000 0.536 229 T N 1.100 115.552 114.554 -0.169 0.000 2.882 229 T HA 0.357 4.707 4.350 0.000 0.000 0.287 229 T C -2.448 172.184 174.700 -0.113 0.000 1.014 229 T CA -1.698 60.324 62.100 -0.130 0.000 1.049 229 T CB 1.225 70.012 68.868 -0.135 0.000 1.001 229 T HN -0.278 nan 8.240 nan 0.000 0.525 230 P HA 0.195 nan 4.420 nan 0.000 0.277 230 P C -1.073 176.183 177.300 -0.074 0.000 1.276 230 P CA -0.665 62.395 63.100 -0.066 0.000 0.788 230 P CB 0.181 31.831 31.700 -0.083 0.000 1.114 231 Y N 0.291 120.495 120.300 -0.160 0.000 2.377 231 Y HA 0.318 4.868 4.550 0.000 0.000 0.330 231 Y C -0.553 175.162 175.900 -0.309 0.000 1.108 231 Y CA 0.088 58.087 58.100 -0.168 0.000 1.308 231 Y CB 0.308 38.696 38.460 -0.121 0.000 1.216 231 Y HN -0.053 nan 8.280 nan 0.000 0.518 232 V N 7.935 127.473 119.914 -0.626 0.000 2.435 232 V HA 0.235 4.355 4.120 0.000 0.000 0.290 232 V C -0.505 175.366 176.094 -0.372 0.000 1.030 232 V CA -0.947 61.060 62.300 -0.488 0.000 0.881 232 V CB 0.999 32.641 31.823 -0.302 0.000 0.983 232 V HN 0.638 nan 8.190 nan 0.000 0.445 233 F N 4.185 124.099 119.950 -0.060 0.000 2.471 233 F HA 0.545 5.072 4.527 0.000 0.000 0.365 233 F C 1.254 177.023 175.800 -0.052 0.000 1.095 233 F CA 0.864 58.846 58.000 -0.031 0.000 1.174 233 F CB 0.518 39.517 39.000 -0.002 0.000 1.105 233 F HN 0.859 nan 8.300 nan 0.000 0.535 234 G N 2.163 111.034 108.800 0.119 0.000 2.548 234 G HA2 -0.195 3.765 3.960 0.000 0.000 0.208 234 G HA3 -0.195 3.765 3.960 0.000 0.000 0.208 234 G C -0.586 174.334 174.900 0.033 0.000 1.308 234 G CA -1.093 44.061 45.100 0.089 0.000 0.924 234 G HN 0.570 nan 8.290 nan 0.000 0.540 235 T N 1.654 116.230 114.554 0.037 0.000 2.822 235 T HA 0.365 4.715 4.350 0.000 0.000 0.288 235 T C -0.033 174.657 174.700 -0.016 0.000 0.991 235 T CA 1.318 63.428 62.100 0.017 0.000 1.176 235 T CB 0.595 69.479 68.868 0.025 0.000 0.951 235 T HN 0.673 nan 8.240 nan 0.000 0.526 236 D N 2.740 123.120 120.400 -0.033 0.000 2.440 236 D HA 0.123 4.763 4.640 0.000 0.000 0.239 236 D C 1.224 177.513 176.300 -0.019 0.000 1.084 236 D CA -0.660 53.305 54.000 -0.058 0.000 0.843 236 D CB 1.295 42.024 40.800 -0.118 0.000 1.097 236 D HN 0.676 nan 8.370 nan 0.000 0.531 237 Q N 1.591 121.389 119.800 -0.003 0.000 2.291 237 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 237 Q C 1.113 177.149 176.000 0.061 0.000 0.976 237 Q CA 1.643 57.465 55.803 0.032 0.000 0.875 237 Q CB -0.306 28.454 28.738 0.036 0.000 0.927 237 Q HN 0.415 nan 8.270 nan 0.000 0.450 238 T N -1.686 112.897 114.554 0.049 0.000 3.067 238 T HA 0.101 4.452 4.350 0.000 0.000 0.261 238 T C 0.548 175.346 174.700 0.164 0.000 1.110 238 T CA -0.288 61.887 62.100 0.125 0.000 1.113 238 T CB 0.060 68.945 68.868 0.027 0.000 0.917 238 T HN 0.193 nan 8.240 nan 0.000 0.499 239 L N 2.413 123.673 121.223 0.062 0.000 2.281 239 L HA 0.564 4.904 4.340 0.000 0.000 0.285 239 L C -0.990 175.928 176.870 0.080 0.000 1.074 239 L CA -0.713 54.171 54.840 0.072 0.000 0.817 239 L CB 0.413 42.467 42.059 -0.007 0.000 1.168 239 L HN 0.252 nan 8.230 nan 0.000 0.434 240 L N 5.636 126.958 121.223 0.164 0.000 2.365 240 L HA 0.600 4.940 4.340 0.000 0.000 0.273 240 L C -0.616 176.398 176.870 0.240 0.000 1.000 240 L CA -0.907 54.026 54.840 0.156 0.000 0.819 240 L CB 1.782 43.926 42.059 0.142 0.000 1.284 240 L HN 0.571 nan 8.230 nan 0.000 0.418 241 K N 1.336 121.856 120.400 0.200 0.000 2.358 241 K HA 0.480 4.801 4.320 0.000 0.000 0.260 241 K C -1.625 175.124 176.600 0.248 0.000 0.956 241 K CA -0.636 55.749 56.287 0.163 0.000 0.834 241 K CB 1.907 34.442 32.500 0.058 0.000 1.102 241 K HN 0.556 nan 8.250 nan 0.000 0.431 242 W N 3.706 125.015 121.300 0.015 0.000 2.627 242 W HA 0.471 5.131 4.660 0.000 0.000 0.339 242 W C -1.292 175.186 176.519 -0.069 0.000 1.058 242 W CA -0.611 56.705 57.345 -0.049 0.000 1.223 242 W CB 1.728 30.962 29.460 -0.376 0.000 1.389 242 W HN 0.548 nan 8.180 nan 0.000 0.541 243 K N 5.159 124.803 120.400 -1.260 0.000 2.513 243 K HA 0.307 4.627 4.320 0.000 0.000 0.251 243 K C -2.613 173.064 176.600 -1.537 0.000 0.939 243 K CA -1.895 53.651 56.287 -1.236 0.000 0.793 243 K CB 2.204 34.386 32.500 -0.529 0.000 1.241 243 K HN 0.115 nan 8.250 nan 0.000 0.431 244 P HA -0.137 nan 4.420 nan 0.000 0.256 244 P C 0.085 177.242 177.300 -0.238 0.000 1.173 244 P CA 0.432 63.197 63.100 -0.559 0.000 0.768 244 P CB 0.645 32.175 31.700 -0.283 0.000 0.758 245 A N 5.750 128.554 122.820 -0.026 0.000 1.908 245 A HA -0.223 4.097 4.320 0.000 0.000 0.218 245 A C 1.954 179.541 177.584 0.005 0.000 1.181 245 A CA 1.601 53.648 52.037 0.017 0.000 0.627 245 A CB -0.809 18.253 19.000 0.104 0.000 0.818 245 A HN 0.622 nan 8.150 nan 0.000 0.445 246 E N 0.174 120.383 120.200 0.015 0.000 2.153 246 E HA -0.246 4.104 4.350 0.000 0.000 0.194 246 E C 1.445 178.029 176.600 -0.027 0.000 0.988 246 E CA 1.599 57.995 56.400 -0.006 0.000 0.811 246 E CB -0.479 29.221 29.700 0.001 0.000 0.746 246 E HN 0.561 nan 8.360 nan 0.000 0.466 247 E N 1.134 121.306 120.200 -0.047 0.000 2.268 247 E HA -0.039 4.311 4.350 0.000 0.000 0.195 247 E C -0.109 176.479 176.600 -0.021 0.000 0.995 247 E CA 0.098 56.467 56.400 -0.051 0.000 0.836 247 E CB -0.397 29.238 29.700 -0.109 0.000 0.763 247 E HN 0.191 nan 8.360 nan 0.000 0.491 248 N N 1.285 119.976 118.700 -0.014 0.000 2.223 248 N HA -0.084 4.656 4.740 0.000 0.000 0.271 248 N C -0.431 175.134 175.510 0.092 0.000 1.315 248 N CA 0.626 53.690 53.050 0.023 0.000 0.835 248 N CB 0.364 38.876 38.487 0.042 0.000 1.066 248 N HN 0.142 nan 8.380 nan 0.000 0.486 249 T N -1.270 113.326 114.554 0.070 0.000 2.902 249 T HA 0.722 5.072 4.350 0.000 0.000 0.280 249 T C -0.011 174.716 174.700 0.046 0.000 0.992 249 T CA -0.766 61.395 62.100 0.101 0.000 1.015 249 T CB 1.075 69.968 68.868 0.040 0.000 1.044 249 T HN 0.057 nan 8.240 nan 0.000 0.520 250 V N 1.212 121.094 119.914 -0.053 0.000 2.932 250 V HA 0.384 4.504 4.120 0.000 0.000 0.307 250 V C -1.206 174.495 176.094 -0.655 0.000 1.147 250 V CA -1.107 60.952 62.300 -0.403 0.000 0.951 250 V CB 2.296 33.716 31.823 -0.671 0.000 1.031 250 V HN 0.989 nan 8.190 nan 0.000 0.426 251 D N 3.557 123.592 120.400 -0.608 0.000 2.274 251 D HA 0.589 5.230 4.640 0.000 0.000 0.239 251 D C -0.719 175.236 176.300 -0.576 0.000 1.104 251 D CA 0.331 54.063 54.000 -0.448 0.000 0.840 251 D CB 1.548 42.229 40.800 -0.198 0.000 1.100 251 D HN 0.293 nan 8.370 nan 0.000 0.477 252 F N 0.006 119.896 119.950 -0.101 0.000 2.639 252 F HA 0.291 4.819 4.527 0.000 0.000 0.339 252 F C 0.639 176.374 175.800 -0.109 0.000 1.071 252 F CA -1.156 56.773 58.000 -0.119 0.000 0.994 252 F CB 1.780 40.662 39.000 -0.196 0.000 1.341 252 F HN 0.002 nan 8.300 nan 0.000 0.498 253 Q N 2.137 121.969 119.800 0.053 0.000 2.340 253 Q HA 0.403 4.744 4.340 0.000 0.000 0.259 253 Q C -1.261 174.685 176.000 -0.090 0.000 0.964 253 Q CA -0.562 55.160 55.803 -0.134 0.000 0.900 253 Q CB 1.097 29.507 28.738 -0.546 0.000 1.228 253 Q HN 0.647 nan 8.270 nan 0.000 0.449 254 L N 3.591 124.798 121.223 -0.027 0.000 2.513 254 L HA 0.040 4.380 4.340 0.000 0.000 0.272 254 L C 0.078 176.859 176.870 -0.148 0.000 1.187 254 L CA 0.442 55.201 54.840 -0.136 0.000 0.895 254 L CB 0.366 42.431 42.059 0.010 0.000 1.147 254 L HN 0.664 nan 8.230 nan 0.000 0.483 255 E N 4.054 124.068 120.200 -0.310 0.000 2.593 255 E HA 0.289 4.639 4.350 0.000 0.000 0.232 255 E C -1.316 175.115 176.600 -0.281 0.000 1.026 255 E CA -0.416 55.881 56.400 -0.172 0.000 0.772 255 E CB 0.301 29.922 29.700 -0.131 0.000 1.310 255 E HN 0.178 nan 8.360 nan 0.000 0.413 256 F N 2.904 122.763 119.950 -0.153 0.000 2.471 256 F HA 0.233 4.760 4.527 0.000 0.000 0.365 256 F C 0.290 175.827 175.800 -0.440 0.000 1.095 256 F CA -0.558 57.215 58.000 -0.378 0.000 1.174 256 F CB 0.902 39.589 39.000 -0.522 0.000 1.105 256 F HN 0.122 nan 8.300 nan 0.000 0.535 257 V N 5.950 125.697 119.914 -0.279 0.000 2.239 257 V HA 0.196 4.316 4.120 0.000 0.000 0.267 257 V C -0.024 175.946 176.094 -0.206 0.000 1.056 257 V CA -0.939 61.258 62.300 -0.173 0.000 0.830 257 V CB -0.894 30.860 31.823 -0.114 0.000 1.090 257 V HN 0.427 nan 8.190 nan 0.000 0.459 258 F N 2.683 122.584 119.950 -0.082 0.000 2.595 258 F HA 0.124 4.651 4.527 0.000 0.000 0.359 258 F C 1.323 177.057 175.800 -0.110 0.000 1.147 258 F CA 0.446 58.372 58.000 -0.122 0.000 1.341 258 F CB 0.297 39.169 39.000 -0.214 0.000 1.104 258 F HN 0.416 nan 8.300 nan 0.000 0.603 259 N N 1.260 120.010 118.700 0.083 0.000 2.434 259 N HA 0.220 4.960 4.740 0.000 0.000 0.266 259 N C -0.411 175.118 175.510 0.031 0.000 1.223 259 N CA -0.712 52.357 53.050 0.032 0.000 0.972 259 N CB 0.755 39.251 38.487 0.015 0.000 1.207 259 N HN 0.520 nan 8.380 nan 0.000 0.525 260 E N -0.842 119.371 120.200 0.022 0.000 2.280 260 E HA 0.609 4.959 4.350 0.000 0.000 0.261 260 E C -0.816 175.817 176.600 0.056 0.000 1.088 260 E CA -0.807 55.611 56.400 0.030 0.000 0.915 260 E CB 0.690 30.408 29.700 0.031 0.000 1.141 260 E HN 0.144 nan 8.360 nan 0.000 0.433 261 V N 0.935 120.903 119.914 0.090 0.000 2.760 261 V HA 0.345 4.465 4.120 0.000 0.000 0.309 261 V C -0.523 175.627 176.094 0.094 0.000 1.077 261 V CA -0.955 61.404 62.300 0.098 0.000 0.910 261 V CB 1.539 33.441 31.823 0.131 0.000 1.008 261 V HN 0.604 nan 8.190 nan 0.000 0.424 276 L N 6.621 127.645 121.223 -0.331 0.000 2.505 276 L HA 0.099 4.439 4.340 0.000 0.000 0.275 276 L C 0.085 176.695 176.870 -0.432 0.000 1.264 276 L CA -0.098 54.570 54.840 -0.288 0.000 1.148 276 L CB -0.913 40.990 42.059 -0.260 0.000 1.377 276 L HN 0.548 nan 8.230 nan 0.000 0.442 277 D N 0.042 120.326 120.400 -0.193 0.000 2.443 277 D HA -0.144 4.496 4.640 0.000 0.000 0.234 277 D C 0.426 176.586 176.300 -0.234 0.000 1.172 277 D CA 0.257 54.199 54.000 -0.098 0.000 0.878 277 D CB 0.930 41.783 40.800 0.090 0.000 1.204 277 D HN 0.171 nan 8.370 nan 0.000 0.453 278 Y N -0.204 119.954 120.300 -0.236 0.000 2.304 278 Y HA 0.018 4.568 4.550 0.000 0.000 0.265 278 Y C 1.025 176.968 175.900 0.072 0.000 1.074 278 Y CA 0.762 58.604 58.100 -0.430 0.000 1.102 278 Y CB 0.004 38.257 38.460 -0.345 0.000 1.037 278 Y HN 0.315 nan 8.280 nan 0.000 0.484 279 D N 1.078 121.681 120.400 0.338 0.000 2.597 279 D HA 0.242 4.882 4.640 0.000 0.000 0.228 279 D C 0.184 176.719 176.300 0.391 0.000 1.120 279 D CA 0.475 54.691 54.000 0.361 0.000 1.083 279 D CB 0.438 41.331 40.800 0.155 0.000 1.116 279 D HN 0.392 nan 8.370 nan 0.000 0.487 280 A N 2.084 125.233 122.820 0.547 0.000 1.873 280 A HA 0.350 4.670 4.320 0.000 0.000 0.188 280 A C -0.329 177.522 177.584 0.444 0.000 2.054 280 A CA -0.341 51.941 52.037 0.408 0.000 1.506 280 A CB 0.844 19.997 19.000 0.254 0.000 1.084 280 A HN 0.249 nan 8.150 nan 0.000 0.620 281 K N -0.364 120.115 120.400 0.132 0.000 2.745 281 K HA 0.340 4.660 4.320 0.000 0.000 0.293 281 K C -3.172 173.247 176.600 -0.302 0.000 1.271 281 K CA -1.296 54.849 56.287 -0.237 0.000 1.060 281 K CB 1.021 33.482 32.500 -0.065 0.000 1.394 281 K HN 0.056 nan 8.250 nan 0.000 0.537 282 P HA 0.047 nan 4.420 nan 0.000 0.257 282 P C -0.478 176.640 177.300 -0.303 0.000 1.227 282 P CA 0.050 62.890 63.100 -0.433 0.000 0.981 282 P CB 0.178 31.502 31.700 -0.627 0.000 1.044 283 N N 1.728 120.319 118.700 -0.183 0.000 2.571 283 N HA 0.023 4.763 4.740 0.000 0.000 0.189 283 N C -0.067 175.380 175.510 -0.105 0.000 1.154 283 N CA 0.594 53.573 53.050 -0.119 0.000 0.907 283 N CB -0.108 38.338 38.487 -0.069 0.000 0.977 283 N HN 0.242 nan 8.380 nan 0.000 0.449 284 L N 0.623 121.752 121.223 -0.157 0.000 2.568 284 L HA 0.455 4.795 4.340 0.000 0.000 0.262 284 L C -1.585 175.146 176.870 -0.232 0.000 0.980 284 L CA -0.158 54.590 54.840 -0.153 0.000 0.882 284 L CB 0.921 42.904 42.059 -0.126 0.000 1.198 284 L HN -0.069 nan 8.230 nan 0.000 0.425 285 I N 4.949 125.366 120.570 -0.254 0.000 2.621 285 I HA 0.287 4.457 4.170 0.000 0.000 0.276 285 I C -0.071 175.846 176.117 -0.334 0.000 1.118 285 I CA -0.644 60.415 61.300 -0.402 0.000 1.159 285 I CB 0.619 38.302 38.000 -0.527 0.000 1.357 285 I HN 0.480 nan 8.210 nan 0.000 0.513 286 K N 4.602 124.828 120.400 -0.290 0.000 2.276 286 K HA 0.452 4.772 4.320 0.000 0.000 0.259 286 K C -0.595 175.833 176.600 -0.286 0.000 1.001 286 K CA -0.179 55.947 56.287 -0.269 0.000 0.927 286 K CB 0.950 33.322 32.500 -0.213 0.000 0.969 286 K HN 0.404 nan 8.250 nan 0.000 0.490 287 L N 2.810 123.831 121.223 -0.337 0.000 2.296 287 L HA 0.379 4.719 4.340 0.000 0.000 0.286 287 L C 0.090 176.769 176.870 -0.318 0.000 1.023 287 L CA -0.913 53.688 54.840 -0.400 0.000 0.812 287 L CB 1.081 42.649 42.059 -0.817 0.000 1.223 287 L HN 0.378 nan 8.230 nan 0.000 0.421 288 R N 2.523 122.949 120.500 -0.123 0.000 2.407 288 R HA 0.530 4.870 4.340 0.000 0.000 0.303 288 R C -0.749 175.701 176.300 0.250 0.000 0.981 288 R CA -0.732 55.387 56.100 0.031 0.000 0.905 288 R CB 2.150 32.455 30.300 0.009 0.000 1.099 288 R HN 0.455 nan 8.270 nan 0.000 0.459 289 V N -0.110 119.972 119.914 0.281 0.000 2.398 289 V HA 0.360 4.480 4.120 0.000 0.000 0.286 289 V C -0.242 176.049 176.094 0.328 0.000 1.026 289 V CA -1.391 61.086 62.300 0.294 0.000 0.868 289 V CB 1.330 33.158 31.823 0.008 0.000 0.982 289 V HN 0.727 nan 8.190 nan 0.000 0.443 290 W N 4.163 125.553 121.300 0.150 0.000 2.417 290 W HA 0.304 4.964 4.660 0.000 0.000 0.332 290 W C 1.016 177.437 176.519 -0.164 0.000 1.413 290 W CA 0.169 57.402 57.345 -0.186 0.000 1.299 290 W CB 0.949 30.375 29.460 -0.057 0.000 1.304 290 W HN 0.870 nan 8.180 nan 0.000 0.565 291 Q N 3.972 123.485 119.800 -0.477 0.000 2.319 291 Q HA 0.325 4.665 4.340 0.000 0.000 0.209 291 Q C 0.439 176.103 176.000 -0.560 0.000 0.884 291 Q CA 0.862 56.372 55.803 -0.488 0.000 0.938 291 Q CB 0.253 28.831 28.738 -0.268 0.000 1.098 291 Q HN 0.704 nan 8.270 nan 0.000 0.517 292 G N -0.358 107.712 108.800 -1.216 0.000 2.592 292 G HA2 0.093 4.054 3.960 0.000 0.000 0.685 292 G HA3 0.093 4.054 3.960 0.000 0.000 0.685 292 G C -0.397 174.269 174.900 -0.390 0.000 1.278 292 G CA -0.268 44.165 45.100 -1.112 0.000 0.822 292 G HN 0.978 nan 8.290 nan 0.000 0.652 293 S N -0.362 115.324 115.700 -0.024 0.000 3.436 293 S HA -0.070 4.400 4.470 0.000 0.000 0.393 293 S C 0.744 175.464 174.600 0.200 0.000 0.914 293 S CA 1.396 59.684 58.200 0.147 0.000 1.317 293 S CB -1.912 61.304 63.200 0.028 0.000 0.920 293 S HN 2.932 nan 8.310 nan 0.000 0.564 294 N N -2.625 116.325 118.700 0.416 0.000 2.686 294 N HA -0.087 4.653 4.740 0.000 0.000 0.261 294 N C -0.470 175.144 175.510 0.173 0.000 1.001 294 N CA 0.934 54.156 53.050 0.286 0.000 0.764 294 N CB -1.874 36.717 38.487 0.174 0.000 0.898 294 N HN 1.201 nan 8.380 nan 0.000 0.544 295 V N 0.447 120.414 119.914 0.090 0.000 2.612 295 V HA 0.387 4.507 4.120 0.000 0.000 0.301 295 V C -0.454 175.562 176.094 -0.131 0.000 1.059 295 V CA -0.775 61.524 62.300 -0.000 0.000 0.886 295 V CB 1.702 33.498 31.823 -0.044 0.000 1.007 295 V HN 0.481 nan 8.190 nan 0.000 0.426 296 H N 1.807 120.959 119.070 0.137 0.000 2.710 296 H HA 0.743 5.299 4.556 0.000 0.000 0.361 296 H C -0.733 174.627 175.328 0.054 0.000 1.175 296 H CA -0.406 55.715 56.048 0.122 0.000 1.206 296 H CB 2.661 32.507 29.762 0.139 0.000 1.750 296 H HN 0.580 nan 8.280 nan 0.000 0.553 297 T N 1.211 115.871 114.554 0.177 0.000 2.912 297 T HA 0.101 4.451 4.350 0.000 0.000 0.299 297 T C -0.926 173.820 174.700 0.076 0.000 1.052 297 T CA -1.075 61.078 62.100 0.088 0.000 0.996 297 T CB 1.356 70.250 68.868 0.044 0.000 1.070 297 T HN 0.505 nan 8.240 nan 0.000 0.465 298 D N 1.698 122.113 120.400 0.025 0.000 2.348 298 D HA 0.092 4.732 4.640 0.000 0.000 0.259 298 D C 0.318 176.608 176.300 -0.017 0.000 1.296 298 D CA -0.435 53.545 54.000 -0.033 0.000 0.931 298 D CB 0.181 40.941 40.800 -0.067 0.000 1.067 298 D HN 0.339 nan 8.370 nan 0.000 0.503 299 F N 2.180 121.992 119.950 -0.230 0.000 2.343 299 F HA 0.433 4.961 4.527 0.000 0.000 0.286 299 F C 0.658 176.283 175.800 -0.290 0.000 1.057 299 F CA 0.537 58.390 58.000 -0.244 0.000 1.365 299 F CB 0.254 39.085 39.000 -0.282 0.000 1.114 299 F HN 0.476 nan 8.300 nan 0.000 0.545 300 A N -0.253 122.258 122.820 -0.515 0.000 2.566 300 A HA 0.739 5.059 4.320 0.000 0.000 0.291 300 A C -1.338 175.987 177.584 -0.431 0.000 1.278 300 A CA -0.779 50.944 52.037 -0.524 0.000 0.711 300 A CB 0.949 19.666 19.000 -0.471 0.000 1.332 300 A HN 0.062 nan 8.150 nan 0.000 0.478 301 K N -0.463 119.704 120.400 -0.389 0.000 2.426 301 K HA 0.703 5.023 4.320 0.000 0.000 0.251 301 K C -1.209 175.302 176.600 -0.149 0.000 0.941 301 K CA -0.411 55.628 56.287 -0.413 0.000 0.808 301 K CB 1.797 33.826 32.500 -0.785 0.000 1.265 301 K HN 0.545 nan 8.250 nan 0.000 0.432 302 L N 1.106 122.311 121.223 -0.031 0.000 2.312 302 L HA 0.375 4.715 4.340 0.000 0.000 0.281 302 L C -0.536 176.522 176.870 0.313 0.000 1.070 302 L CA 0.126 55.048 54.840 0.137 0.000 0.805 302 L CB 1.245 43.296 42.059 -0.014 0.000 1.174 302 L HN 0.793 nan 8.230 nan 0.000 0.434 303 D N 3.322 123.891 120.400 0.283 0.000 3.179 303 D HA 0.171 4.811 4.640 0.000 0.000 0.267 303 D C -0.136 176.179 176.300 0.025 0.000 1.348 303 D CA -0.474 53.575 54.000 0.083 0.000 0.897 303 D CB -0.115 40.650 40.800 -0.059 0.000 1.062 303 D HN 0.463 nan 8.370 nan 0.000 0.494 304 L N 0.849 122.093 121.223 0.036 0.000 2.516 304 L HA 0.140 4.480 4.340 0.000 0.000 0.288 304 L C -0.158 176.730 176.870 0.029 0.000 1.246 304 L CA 0.551 55.414 54.840 0.038 0.000 0.844 304 L CB 0.733 42.819 42.059 0.044 0.000 1.106 304 L HN 0.054 nan 8.230 nan 0.000 0.509 305 S N 2.640 118.375 115.700 0.060 0.000 2.525 305 S HA 0.183 4.653 4.470 0.000 0.000 0.278 305 S C 0.572 175.238 174.600 0.109 0.000 1.234 305 S CA -0.518 57.717 58.200 0.059 0.000 1.058 305 S CB 1.126 64.359 63.200 0.055 0.000 0.983 305 S HN 0.711 nan 8.310 nan 0.000 0.495 306 D N 1.907 122.361 120.400 0.090 0.000 2.133 306 D HA -0.152 4.488 4.640 0.000 0.000 0.195 306 D C 1.197 177.616 176.300 0.199 0.000 0.997 306 D CA 1.417 55.502 54.000 0.141 0.000 0.840 306 D CB 0.017 40.872 40.800 0.091 0.000 0.947 306 D HN 0.529 nan 8.370 nan 0.000 0.452 307 D N 0.216 120.695 120.400 0.131 0.000 2.149 307 D HA -0.100 4.540 4.640 0.000 0.000 0.201 307 D C 1.314 177.687 176.300 0.122 0.000 0.972 307 D CA 0.745 54.811 54.000 0.111 0.000 0.835 307 D CB -0.080 40.762 40.800 0.069 0.000 0.966 307 D HN 0.230 nan 8.370 nan 0.000 0.476 308 D N 0.142 120.624 120.400 0.137 0.000 2.219 308 D HA -0.130 4.511 4.640 0.000 0.000 0.205 308 D C 1.804 178.233 176.300 0.215 0.000 0.970 308 D CA 0.233 54.314 54.000 0.135 0.000 0.851 308 D CB -0.355 40.514 40.800 0.114 0.000 0.943 308 D HN 0.463 nan 8.370 nan 0.000 0.488 309 W N 1.881 123.216 121.300 0.059 0.000 2.350 309 W HA -0.193 4.467 4.660 0.000 0.000 0.289 309 W C 1.352 177.914 176.519 0.072 0.000 1.215 309 W CA 0.676 58.070 57.345 0.081 0.000 1.236 309 W CB 0.347 29.857 29.460 0.083 0.000 1.130 309 W HN -0.104 nan 8.180 nan 0.000 0.541 310 E N 0.309 120.481 120.200 -0.047 0.000 2.216 310 E HA -0.128 4.222 4.350 0.000 0.000 0.192 310 E C 2.121 178.639 176.600 -0.136 0.000 0.988 310 E CA 0.779 57.065 56.400 -0.189 0.000 0.834 310 E CB -0.290 29.375 29.700 -0.060 0.000 0.772 310 E HN 0.300 nan 8.360 nan 0.000 0.479 311 R N 0.551 121.030 120.500 -0.037 0.000 2.073 311 R HA 0.021 4.361 4.340 0.000 0.000 0.229 311 R C 2.590 178.887 176.300 -0.005 0.000 1.120 311 R CA 0.560 56.656 56.100 -0.007 0.000 0.967 311 R CB -0.938 29.382 30.300 0.033 0.000 0.862 311 R HN 0.225 nan 8.270 nan 0.000 0.436 312 L N 0.705 121.937 121.223 0.016 0.000 2.005 312 L HA -0.100 4.240 4.340 0.000 0.000 0.207 312 L C 2.629 179.451 176.870 -0.080 0.000 1.072 312 L CA 1.363 56.248 54.840 0.076 0.000 0.744 312 L CB -0.466 41.725 42.059 0.220 0.000 0.895 312 L HN 0.136 nan 8.230 nan 0.000 0.433 313 K N 0.440 120.628 120.400 -0.354 0.000 2.280 313 K HA -0.141 4.179 4.320 0.000 0.000 0.202 313 K C 2.026 178.482 176.600 -0.240 0.000 1.047 313 K CA 0.972 56.989 56.287 -0.450 0.000 0.942 313 K CB -0.001 31.989 32.500 -0.850 0.000 0.739 313 K HN 0.282 nan 8.250 nan 0.000 0.457 314 A N 1.186 123.904 122.820 -0.170 0.000 1.972 314 A HA -0.027 4.293 4.320 0.000 0.000 0.219 314 A C 0.863 178.409 177.584 -0.064 0.000 1.169 314 A CA 0.660 52.637 52.037 -0.099 0.000 0.635 314 A CB -0.395 18.568 19.000 -0.062 0.000 0.810 314 A HN 0.263 nan 8.150 nan 0.000 0.446 315 L N 1.196 122.393 121.223 -0.043 0.000 2.455 315 L HA 0.063 4.403 4.340 0.000 0.000 0.272 315 L C 0.172 177.014 176.870 -0.046 0.000 1.174 315 L CA -0.456 54.371 54.840 -0.022 0.000 0.869 315 L CB 0.446 42.516 42.059 0.019 0.000 1.130 315 L HN 0.256 nan 8.230 nan 0.000 0.474 316 E N 5.396 125.571 120.200 -0.042 0.000 2.676 316 E HA 0.020 4.370 4.350 0.000 0.000 0.318 316 E C -0.383 176.187 176.600 -0.051 0.000 1.514 316 E CA 0.050 56.421 56.400 -0.049 0.000 1.667 316 E CB -0.286 29.390 29.700 -0.041 0.000 1.336 316 E HN 0.556 nan 8.360 nan 0.000 0.492 317 Q N -0.749 119.018 119.800 -0.056 0.000 2.578 317 Q HA 0.458 4.798 4.340 0.000 0.000 0.284 317 Q C -2.938 173.029 176.000 -0.055 0.000 0.960 317 Q CA -1.744 54.024 55.803 -0.058 0.000 0.809 317 Q CB 1.295 29.992 28.738 -0.069 0.000 1.462 317 Q HN -0.152 nan 8.270 nan 0.000 0.392 318 P HA 0.099 nan 4.420 nan 0.000 0.271 318 P C -0.164 177.125 177.300 -0.018 0.000 1.244 318 P CA -0.222 62.868 63.100 -0.016 0.000 0.793 318 P CB 1.134 32.837 31.700 0.005 0.000 0.984 319 L N -2.388 118.838 121.223 0.005 0.000 2.806 319 L HA 0.188 4.528 4.340 0.000 0.000 0.242 319 L C 1.151 178.172 176.870 0.252 0.000 1.068 319 L CA -0.173 54.698 54.840 0.052 0.000 0.923 319 L CB -0.575 41.355 42.059 -0.216 0.000 1.364 319 L HN 0.295 nan 8.230 nan 0.000 0.511 320 Q N 1.626 121.552 119.800 0.210 0.000 2.263 320 Q HA 0.282 4.622 4.340 0.000 0.000 0.289 320 Q C 1.114 177.266 176.000 0.253 0.000 1.061 320 Q CA 1.562 57.593 55.803 0.380 0.000 0.927 320 Q CB 0.634 29.560 28.738 0.313 0.000 1.154 320 Q HN 0.397 nan 8.270 nan 0.000 0.378 321 G N 3.687 112.626 108.800 0.232 0.000 2.299 321 G HA2 -0.316 3.644 3.960 0.000 0.000 0.237 321 G HA3 -0.316 3.644 3.960 0.000 0.000 0.237 321 G C 0.082 175.027 174.900 0.075 0.000 1.027 321 G CA 0.150 45.315 45.100 0.108 0.000 0.619 321 G HN 0.658 nan 8.290 nan 0.000 0.513 322 R N 0.404 120.984 120.500 0.134 0.000 2.811 322 R HA 0.361 4.701 4.340 0.000 0.000 0.265 322 R C 0.588 176.975 176.300 0.145 0.000 1.026 322 R CA 0.156 56.312 56.100 0.093 0.000 1.142 322 R CB 0.330 30.648 30.300 0.030 0.000 1.027 322 R HN 0.250 nan 8.270 nan 0.000 0.465 323 I N 0.681 121.321 120.570 0.117 0.000 2.566 323 I HA 0.479 4.649 4.170 0.000 0.000 0.303 323 I C 0.314 176.590 176.117 0.265 0.000 0.983 323 I CA -0.375 60.999 61.300 0.123 0.000 1.235 323 I CB 1.337 39.359 38.000 0.037 0.000 1.386 323 I HN 0.709 nan 8.210 nan 0.000 0.494 324 A N 4.209 127.137 122.820 0.180 0.000 2.572 324 A HA 0.516 4.836 4.320 0.000 0.000 0.295 324 A C -0.757 176.856 177.584 0.050 0.000 1.072 324 A CA -0.665 51.464 52.037 0.153 0.000 0.691 324 A CB 1.670 20.715 19.000 0.075 0.000 1.291 324 A HN 0.720 nan 8.150 nan 0.000 0.404 325 E N 0.766 120.985 120.200 0.031 0.000 2.130 325 E HA 0.487 4.837 4.350 0.000 0.000 0.284 325 E C -0.830 175.801 176.600 0.052 0.000 1.018 325 E CA -0.332 56.069 56.400 0.003 0.000 0.817 325 E CB 0.475 30.182 29.700 0.011 0.000 1.078 325 E HN 0.664 nan 8.360 nan 0.000 0.396 326 C N 3.607 122.962 119.300 0.092 0.000 2.595 326 C HA 0.694 5.154 4.460 0.000 0.000 0.338 326 C C -0.595 174.669 174.990 0.457 0.000 1.219 326 C CA -0.851 58.341 59.018 0.291 0.000 1.811 326 C CB 1.133 29.151 27.740 0.463 0.000 2.313 326 C HN 0.853 nan 8.230 nan 0.000 0.499 327 R N 0.812 121.618 120.500 0.509 0.000 2.604 327 R HA 0.484 4.824 4.340 0.000 0.000 0.281 327 R C -1.153 175.188 176.300 0.067 0.000 1.020 327 R CA -0.533 55.768 56.100 0.335 0.000 0.899 327 R CB 0.847 31.224 30.300 0.128 0.000 1.205 327 R HN 0.737 nan 8.270 nan 0.000 0.450 328 Q N 1.293 120.768 119.800 -0.541 0.000 2.354 328 Q HA -0.050 4.290 4.340 0.000 0.000 0.310 328 Q C -0.058 175.721 176.000 -0.369 0.000 1.104 328 Q CA 0.714 55.961 55.803 -0.928 0.000 0.968 328 Q CB 0.662 28.878 28.738 -0.870 0.000 1.251 328 Q HN 0.613 nan 8.270 nan 0.000 0.411 329 S N 0.743 116.262 115.700 -0.301 0.000 2.516 329 S HA 0.013 4.483 4.470 0.000 0.000 0.282 329 S C 1.279 175.809 174.600 -0.117 0.000 1.286 329 S CA -0.024 58.100 58.200 -0.127 0.000 1.066 329 S CB 0.573 63.737 63.200 -0.060 0.000 0.884 329 S HN 0.706 nan 8.310 nan 0.000 0.491 330 T N 1.833 116.340 114.554 -0.078 0.000 2.985 330 T HA -0.072 4.278 4.350 0.000 0.000 0.266 330 T C 1.521 176.191 174.700 -0.050 0.000 1.076 330 T CA 1.291 63.355 62.100 -0.059 0.000 1.135 330 T CB -0.857 67.988 68.868 -0.037 0.000 0.890 330 T HN 0.626 nan 8.240 nan 0.000 0.480 331 T N 1.773 116.294 114.554 -0.055 0.000 3.219 331 T HA 0.090 4.440 4.350 0.000 0.000 0.264 331 T C 0.411 175.082 174.700 -0.049 0.000 1.178 331 T CA 0.159 62.228 62.100 -0.052 0.000 1.057 331 T CB -0.697 68.130 68.868 -0.069 0.000 0.919 331 T HN 0.518 nan 8.240 nan 0.000 0.545 332 K N 0.678 121.048 120.400 -0.050 0.000 5.349 332 K HA -0.245 4.075 4.320 0.000 0.000 0.360 332 K C 0.370 176.953 176.600 -0.029 0.000 0.960 332 K CA 0.562 56.824 56.287 -0.042 0.000 1.134 332 K CB -0.349 32.133 32.500 -0.030 0.000 1.782 332 K HN 0.464 nan 8.250 nan 0.000 0.408 333 K N -0.452 119.939 120.400 -0.015 0.000 2.763 333 K HA 0.211 4.531 4.320 0.000 0.000 0.207 333 K C 1.046 177.699 176.600 0.089 0.000 1.532 333 K CA 0.157 56.467 56.287 0.039 0.000 1.059 333 K CB 0.945 33.460 32.500 0.025 0.000 1.854 333 K HN 0.468 nan 8.250 nan 0.000 0.497 334 G N -0.107 108.763 108.800 0.116 0.000 3.288 334 G HA2 -0.041 3.919 3.960 0.000 0.000 0.219 334 G HA3 -0.041 3.919 3.960 0.000 0.000 0.219 334 G C -0.520 174.403 174.900 0.039 0.000 0.944 334 G CA -0.534 44.587 45.100 0.035 0.000 0.854 334 G HN 0.025 nan 8.290 nan 0.000 0.632 335 Y N -0.756 119.500 120.300 -0.074 0.000 2.453 335 Y HA 0.802 5.352 4.550 0.000 0.000 0.344 335 Y C 0.649 176.528 175.900 -0.036 0.000 1.323 335 Y CA -0.954 57.162 58.100 0.027 0.000 1.526 335 Y CB 0.506 38.969 38.460 0.004 0.000 1.603 335 Y HN 0.160 nan 8.280 nan 0.000 0.563 336 W N -0.757 120.639 121.300 0.160 0.000 3.205 336 W HA 0.611 5.271 4.660 0.000 0.000 0.336 336 W C -0.608 175.977 176.519 0.109 0.000 1.171 336 W CA -0.608 56.816 57.345 0.131 0.000 1.035 336 W CB 1.022 30.584 29.460 0.169 0.000 1.500 336 W HN 0.325 nan 8.180 nan 0.000 0.602 340 R N -1.385 119.089 120.500 -0.043 0.000 2.752 340 R HA 0.406 4.746 4.340 0.000 0.000 0.277 340 R C -1.905 174.391 176.300 -0.006 0.000 1.024 340 R CA -0.605 55.486 56.100 -0.015 0.000 0.866 340 R CB 0.690 31.012 30.300 0.036 0.000 1.278 340 R HN -0.093 nan 8.270 nan 0.000 0.473 341 F N 2.110 122.086 119.950 0.044 0.000 2.434 341 F HA 0.480 5.008 4.527 0.000 0.000 0.355 341 F C 0.237 176.051 175.800 0.023 0.000 1.115 341 F CA -0.971 57.055 58.000 0.044 0.000 1.010 341 F CB 1.464 40.495 39.000 0.053 0.000 1.234 341 F HN 0.138 nan 8.300 nan 0.000 0.439 342 R N 4.010 124.669 120.500 0.264 0.000 2.308 342 R HA 0.127 4.467 4.340 0.000 0.000 0.325 342 R C 0.256 176.587 176.300 0.051 0.000 1.161 342 R CA -0.163 56.003 56.100 0.110 0.000 1.022 342 R CB 0.249 30.585 30.300 0.060 0.000 1.091 342 R HN 0.671 nan 8.270 nan 0.000 0.497 343 N N 2.030 120.740 118.700 0.015 0.000 2.300 343 N HA -0.144 4.596 4.740 0.000 0.000 0.179 343 N C 1.130 176.616 175.510 -0.039 0.000 1.016 343 N CA 1.001 54.026 53.050 -0.043 0.000 0.876 343 N CB 0.103 38.559 38.487 -0.051 0.000 0.979 343 N HN 0.592 nan 8.380 nan 0.000 0.432 344 D N 0.945 121.330 120.400 -0.025 0.000 2.178 344 D HA -0.113 4.528 4.640 0.000 0.000 0.202 344 D C 0.292 176.562 176.300 -0.050 0.000 0.974 344 D CA 0.897 54.877 54.000 -0.033 0.000 0.841 344 D CB -0.034 40.751 40.800 -0.025 0.000 0.953 344 D HN 0.033 nan 8.370 nan 0.000 0.478 345 K N 0.659 121.028 120.400 -0.051 0.000 2.218 345 K HA 0.186 4.506 4.320 0.000 0.000 0.276 345 K C 0.934 177.486 176.600 -0.081 0.000 1.022 345 K CA 0.024 56.263 56.287 -0.080 0.000 0.946 345 K CB 1.726 34.182 32.500 -0.073 0.000 1.000 345 K HN 0.138 nan 8.250 nan 0.000 0.468 346 S N 0.448 116.077 115.700 -0.117 0.000 2.526 346 S HA -0.001 4.469 4.470 0.000 0.000 0.220 346 S C 0.059 174.612 174.600 -0.078 0.000 1.017 346 S CA -0.355 57.794 58.200 -0.086 0.000 0.930 346 S CB -0.219 62.932 63.200 -0.082 0.000 0.856 346 S HN 0.748 nan 8.310 nan 0.000 0.497 347 N N 0.030 118.626 118.700 -0.173 0.000 2.264 347 N HA 0.624 5.364 4.740 0.000 0.000 0.288 347 N C 0.006 175.468 175.510 -0.079 0.000 1.094 347 N CA -0.480 52.499 53.050 -0.118 0.000 0.817 347 N CB 0.892 38.907 38.487 -0.787 0.000 1.604 347 N HN 0.081 nan 8.380 nan 0.000 0.473 348 G N 0.436 109.361 108.800 0.207 0.000 2.631 348 G HA2 0.095 4.055 3.960 0.000 0.000 0.271 348 G HA3 0.095 4.055 3.960 0.000 0.000 0.271 348 G C -0.149 174.836 174.900 0.142 0.000 1.302 348 G CA -0.627 44.542 45.100 0.115 0.000 1.002 348 G HN 0.691 nan 8.290 nan 0.000 0.519 349 N N -0.073 118.647 118.700 0.033 0.000 2.492 349 N HA 0.041 4.781 4.740 0.000 0.000 0.260 349 N C 0.130 175.781 175.510 0.235 0.000 1.215 349 N CA 0.033 53.136 53.050 0.088 0.000 0.923 349 N CB 0.646 39.086 38.487 -0.077 0.000 1.092 349 N HN 0.586 nan 8.380 nan 0.000 0.448 350 H N 0.962 120.189 119.070 0.261 0.000 2.852 350 H HA -0.043 4.513 4.556 0.000 0.000 0.362 350 H C 1.408 176.721 175.328 -0.026 0.000 1.122 350 H CA -0.015 56.114 56.048 0.136 0.000 1.419 350 H CB 0.569 30.359 29.762 0.047 0.000 1.401 350 H HN 0.507 nan 8.280 nan 0.000 0.609 351 I N 2.575 122.744 120.570 -0.668 0.000 2.248 351 I HA -0.311 3.859 4.170 0.000 0.000 0.248 351 I C 2.200 178.149 176.117 -0.280 0.000 1.107 351 I CA 2.163 63.180 61.300 -0.472 0.000 1.373 351 I CB -0.817 36.883 38.000 -0.500 0.000 1.055 351 I HN 0.792 nan 8.210 nan 0.000 0.418 352 S N -0.482 115.111 115.700 -0.178 0.000 2.351 352 S HA -0.192 4.278 4.470 0.000 0.000 0.220 352 S C 2.036 176.645 174.600 0.014 0.000 1.035 352 S CA 1.763 59.974 58.200 0.019 0.000 1.031 352 S CB -1.473 61.845 63.200 0.196 0.000 0.928 352 S HN 0.296 nan 8.310 nan 0.000 0.433 353 V N 2.152 122.097 119.914 0.052 0.000 2.255 353 V HA -0.157 3.963 4.120 0.000 0.000 0.247 353 V C 2.731 178.812 176.094 -0.023 0.000 1.051 353 V CA 1.783 64.100 62.300 0.027 0.000 1.018 353 V CB -1.049 30.805 31.823 0.052 0.000 0.641 353 V HN 0.483 nan 8.190 nan 0.000 0.445 354 V N -0.023 119.841 119.914 -0.082 0.000 2.453 354 V HA -0.301 3.819 4.120 0.000 0.000 0.252 354 V C 2.404 178.451 176.094 -0.079 0.000 1.068 354 V CA 2.111 64.326 62.300 -0.143 0.000 1.070 354 V CB -0.782 30.866 31.823 -0.291 0.000 0.664 354 V HN 0.649 nan 8.190 nan 0.000 0.461 355 E N -0.298 119.860 120.200 -0.069 0.000 2.152 355 E HA -0.149 4.201 4.350 0.000 0.000 0.192 355 E C 2.272 178.896 176.600 0.039 0.000 0.983 355 E CA 0.724 57.122 56.400 -0.003 0.000 0.818 355 E CB -0.077 29.616 29.700 -0.013 0.000 0.758 355 E HN 0.587 nan 8.360 nan 0.000 0.467 356 K N 0.537 120.954 120.400 0.027 0.000 2.167 356 K HA -0.015 4.306 4.320 0.000 0.000 0.203 356 K C 2.131 178.763 176.600 0.053 0.000 1.052 356 K CA 0.641 56.952 56.287 0.039 0.000 0.956 356 K CB 0.034 32.552 32.500 0.030 0.000 0.735 356 K HN 0.135 nan 8.250 nan 0.000 0.451 357 I N 1.314 121.916 120.570 0.054 0.000 2.361 357 I HA -0.257 3.913 4.170 0.000 0.000 0.251 357 I C 2.079 178.271 176.117 0.125 0.000 1.133 357 I CA 1.082 62.427 61.300 0.076 0.000 1.413 357 I CB -0.256 37.783 38.000 0.064 0.000 1.073 357 I HN 0.090 nan 8.210 nan 0.000 0.424 358 L N 0.523 121.839 121.223 0.154 0.000 2.201 358 L HA -0.098 4.242 4.340 0.000 0.000 0.212 358 L C 2.243 179.193 176.870 0.133 0.000 1.105 358 L CA 0.732 55.691 54.840 0.199 0.000 0.775 358 L CB -0.433 41.779 42.059 0.256 0.000 0.913 358 L HN 0.277 nan 8.230 nan 0.000 0.440 359 V N -5.334 114.641 119.914 0.101 0.000 3.636 359 V HA 0.109 4.229 4.120 0.000 0.000 0.279 359 V C 1.414 177.550 176.094 0.071 0.000 1.263 359 V CA 0.912 63.259 62.300 0.078 0.000 1.182 359 V CB 0.206 32.066 31.823 0.062 0.000 0.955 359 V HN 0.265 nan 8.190 nan 0.000 0.443 360 S N 1.082 116.829 115.700 0.078 0.000 2.665 360 S HA 0.256 4.726 4.470 0.000 0.000 0.240 360 S C 1.504 176.147 174.600 0.072 0.000 1.081 360 S CA 0.787 59.030 58.200 0.071 0.000 0.887 360 S CB 0.318 63.556 63.200 0.064 0.000 0.805 360 S HN 0.725 nan 8.310 nan 0.000 0.486 361 I N 1.966 122.581 120.570 0.075 0.000 2.916 361 I HA 0.055 4.225 4.170 0.000 0.000 0.267 361 I C 1.241 177.386 176.117 0.048 0.000 1.263 361 I CA 1.266 62.599 61.300 0.055 0.000 1.471 361 I CB -0.510 37.517 38.000 0.046 0.000 1.089 361 I HN 0.214 nan 8.210 nan 0.000 0.468 362 K N -1.071 119.364 120.400 0.057 0.000 2.564 362 K HA 0.305 4.625 4.320 0.000 0.000 0.201 362 K C -0.235 176.398 176.600 0.057 0.000 1.086 362 K CA -0.092 56.225 56.287 0.051 0.000 1.062 362 K CB 0.303 32.830 32.500 0.045 0.000 0.849 362 K HN 0.190 nan 8.250 nan 0.000 0.529 363 D N 0.809 121.247 120.400 0.063 0.000 2.516 363 D HA 0.086 4.726 4.640 0.000 0.000 0.241 363 D C 0.329 176.670 176.300 0.070 0.000 1.246 363 D CA -0.008 54.027 54.000 0.060 0.000 0.808 363 D CB 1.485 42.317 40.800 0.054 0.000 1.147 363 D HN 0.326 nan 8.370 nan 0.000 0.527 364 G N 0.592 109.446 108.800 0.090 0.000 2.509 364 G HA2 0.453 4.413 3.960 0.000 0.000 0.328 364 G HA3 0.453 4.413 3.960 0.000 0.000 0.328 364 G C -0.032 174.969 174.900 0.169 0.000 1.194 364 G CA -0.378 44.797 45.100 0.126 0.000 0.967 364 G HN -0.090 nan 8.290 nan 0.000 0.488 365 V N 1.121 121.186 119.914 0.252 0.000 2.493 365 V HA 0.095 4.215 4.120 0.000 0.000 0.292 365 V C 0.478 176.828 176.094 0.427 0.000 1.016 365 V CA 0.398 62.865 62.300 0.279 0.000 1.097 365 V CB 0.008 32.021 31.823 0.317 0.000 0.947 365 V HN 0.593 nan 8.190 nan 0.000 0.479 366 K N 3.353 123.916 120.400 0.272 0.000 2.185 366 K HA 0.358 4.678 4.320 0.000 0.000 0.240 366 K C 1.063 177.850 176.600 0.312 0.000 0.983 366 K CA -0.718 55.757 56.287 0.313 0.000 0.873 366 K CB 1.764 34.367 32.500 0.171 0.000 1.118 366 K HN 0.641 nan 8.250 nan 0.000 0.441 367 E N 1.994 122.421 120.200 0.378 0.000 2.085 367 E HA -0.269 4.081 4.350 0.000 0.000 0.194 367 E C 1.530 178.199 176.600 0.115 0.000 0.994 367 E CA 1.899 58.480 56.400 0.301 0.000 0.801 367 E CB 0.145 30.023 29.700 0.296 0.000 0.743 367 E HN 0.546 nan 8.360 nan 0.000 0.453 368 K N 0.352 120.818 120.400 0.111 0.000 2.103 368 K HA -0.205 4.115 4.320 0.000 0.000 0.207 368 K C 1.796 178.455 176.600 0.099 0.000 1.048 368 K CA 1.831 58.170 56.287 0.088 0.000 0.930 368 K CB -0.232 32.317 32.500 0.082 0.000 0.716 368 K HN 0.193 nan 8.250 nan 0.000 0.444 369 E N 1.164 121.423 120.200 0.099 0.000 2.072 369 E HA -0.118 4.232 4.350 0.000 0.000 0.191 369 E C 2.182 178.844 176.600 0.103 0.000 0.985 369 E CA 1.294 57.782 56.400 0.147 0.000 0.801 369 E CB -0.157 29.575 29.700 0.052 0.000 0.750 369 E HN 0.135 nan 8.360 nan 0.000 0.452 370 V N 1.768 121.622 119.914 -0.100 0.000 2.407 370 V HA -0.234 3.886 4.120 0.000 0.000 0.248 370 V C 2.226 178.320 176.094 -0.001 0.000 1.055 370 V CA 1.447 63.629 62.300 -0.197 0.000 1.049 370 V CB -0.419 31.068 31.823 -0.560 0.000 0.662 370 V HN 0.251 nan 8.190 nan 0.000 0.455 371 I N 0.837 121.426 120.570 0.031 0.000 2.286 371 I HA -0.209 3.961 4.170 0.000 0.000 0.245 371 I C 2.632 178.810 176.117 0.101 0.000 1.104 371 I CA 1.722 63.060 61.300 0.064 0.000 1.397 371 I CB -0.445 37.587 38.000 0.053 0.000 1.072 371 I HN 0.487 nan 8.210 nan 0.000 0.417 372 E N 0.369 120.649 120.200 0.132 0.000 2.204 372 E HA -0.224 4.126 4.350 0.000 0.000 0.194 372 E C 1.708 178.358 176.600 0.084 0.000 0.989 372 E CA 0.987 57.445 56.400 0.098 0.000 0.824 372 E CB -0.462 29.294 29.700 0.093 0.000 0.756 372 E HN 0.463 nan 8.360 nan 0.000 0.477 373 W N 0.655 121.947 121.300 -0.012 0.000 2.800 373 W HA 0.127 4.787 4.660 0.000 0.000 0.249 373 W C 1.799 178.328 176.519 0.016 0.000 1.294 373 W CA -0.167 57.175 57.345 -0.006 0.000 1.402 373 W CB -0.232 29.217 29.460 -0.018 0.000 1.126 373 W HN 0.198 nan 8.180 nan 0.000 0.652 374 C N 0.385 119.811 119.300 0.210 0.000 2.413 374 C HA -0.194 4.266 4.460 0.000 0.000 0.276 374 C C 0.148 175.201 174.990 0.106 0.000 1.236 374 C CA 1.174 60.297 59.018 0.175 0.000 1.735 374 C CB -1.760 26.065 27.740 0.140 0.000 2.031 374 C HN 0.147 nan 8.230 nan 0.000 0.474 375 P HA -0.125 nan 4.420 nan 0.000 0.215 375 P C 1.328 178.591 177.300 -0.061 0.000 1.153 375 P CA 1.572 64.653 63.100 -0.031 0.000 0.853 375 P CB -0.134 31.537 31.700 -0.047 0.000 0.788 376 K N -0.431 119.926 120.400 -0.070 0.000 1.985 376 K HA -0.097 4.223 4.320 0.000 0.000 0.210 376 K C 2.100 178.710 176.600 0.017 0.000 1.047 376 K CA 1.385 57.616 56.287 -0.092 0.000 0.932 376 K CB -0.894 31.463 32.500 -0.239 0.000 0.716 376 K HN 0.114 nan 8.250 nan 0.000 0.439 377 I N 1.184 121.833 120.570 0.132 0.000 2.248 377 I HA -0.326 3.844 4.170 0.000 0.000 0.248 377 I C 2.652 178.851 176.117 0.136 0.000 1.107 377 I CA 1.047 62.474 61.300 0.211 0.000 1.373 377 I CB -0.343 37.846 38.000 0.316 0.000 1.055 377 I HN 0.202 nan 8.210 nan 0.000 0.418 378 S N 0.538 116.199 115.700 -0.066 0.000 2.383 378 S HA -0.141 4.329 4.470 0.000 0.000 0.227 378 S C 2.159 176.599 174.600 -0.267 0.000 1.026 378 S CA 1.237 59.130 58.200 -0.511 0.000 0.981 378 S CB -0.098 62.723 63.200 -0.632 0.000 0.818 378 S HN 0.355 nan 8.310 nan 0.000 0.472 379 R N 0.622 121.048 120.500 -0.124 0.000 2.075 379 R HA 0.058 4.398 4.340 0.000 0.000 0.232 379 R C 2.632 178.933 176.300 0.001 0.000 1.126 379 R CA 1.220 57.280 56.100 -0.067 0.000 0.963 379 R CB -0.546 29.719 30.300 -0.059 0.000 0.858 379 R HN 0.457 nan 8.270 nan 0.000 0.435 380 A N 1.055 123.898 122.820 0.038 0.000 1.933 380 A HA -0.189 4.131 4.320 0.000 0.000 0.218 380 A C 1.808 179.462 177.584 0.117 0.000 1.175 380 A CA 0.934 53.012 52.037 0.069 0.000 0.628 380 A CB -0.736 18.317 19.000 0.087 0.000 0.814 380 A HN 0.535 nan 8.150 nan 0.000 0.444 381 W N 1.201 122.475 121.300 -0.043 0.000 2.380 381 W HA -0.118 4.542 4.660 0.000 0.000 0.317 381 W C 1.763 178.264 176.519 -0.030 0.000 1.196 381 W CA 1.959 59.300 57.345 -0.006 0.000 1.307 381 W CB -0.403 29.049 29.460 -0.014 0.000 1.157 381 W HN 0.200 nan 8.180 nan 0.000 0.483 382 K N 0.676 121.233 120.400 0.261 0.000 2.020 382 K HA -0.242 4.078 4.320 0.000 0.000 0.212 382 K C 1.960 178.624 176.600 0.107 0.000 1.050 382 K CA 1.884 58.261 56.287 0.151 0.000 0.929 382 K CB -1.085 31.422 32.500 0.011 0.000 0.714 382 K HN 0.217 nan 8.250 nan 0.000 0.443 383 K N 1.185 121.623 120.400 0.063 0.000 2.063 383 K HA -0.180 4.140 4.320 0.000 0.000 0.208 383 K C 2.316 178.935 176.600 0.032 0.000 1.048 383 K CA 1.322 57.630 56.287 0.035 0.000 0.928 383 K CB -0.030 32.481 32.500 0.019 0.000 0.713 383 K HN 0.019 nan 8.250 nan 0.000 0.442 384 R N 0.872 121.389 120.500 0.028 0.000 2.073 384 R HA -0.136 4.204 4.340 0.000 0.000 0.234 384 R C 1.757 178.054 176.300 -0.005 0.000 1.134 384 R CA 1.953 58.044 56.100 -0.015 0.000 0.952 384 R CB -0.050 30.199 30.300 -0.085 0.000 0.850 384 R HN 0.341 nan 8.270 nan 0.000 0.433 385 E N -0.307 119.916 120.200 0.039 0.000 2.268 385 E HA -0.171 4.179 4.350 0.000 0.000 0.195 385 E C 1.508 178.141 176.600 0.055 0.000 0.995 385 E CA 0.881 57.320 56.400 0.065 0.000 0.836 385 E CB -0.120 29.675 29.700 0.158 0.000 0.763 385 E HN 0.383 nan 8.360 nan 0.000 0.491 386 N N 1.141 119.870 118.700 0.048 0.000 2.135 386 N HA -0.124 4.616 4.740 0.000 0.000 0.186 386 N C 1.116 176.639 175.510 0.022 0.000 1.027 386 N CA 1.174 54.246 53.050 0.035 0.000 0.849 386 N CB 0.130 38.635 38.487 0.030 0.000 1.002 386 N HN -0.029 nan 8.380 nan 0.000 0.425 387 D N -0.379 120.029 120.400 0.014 0.000 2.350 387 D HA -0.025 4.615 4.640 0.000 0.000 0.216 387 D C 0.952 177.254 176.300 0.004 0.000 0.968 387 D CA 0.589 54.593 54.000 0.006 0.000 0.894 387 D CB 0.010 40.809 40.800 -0.001 0.000 0.909 387 D HN 0.273 nan 8.370 nan 0.000 0.520 388 R N -0.345 120.160 120.500 0.008 0.000 2.335 388 R HA 0.314 4.654 4.340 0.000 0.000 0.223 388 R C 1.064 177.372 176.300 0.014 0.000 0.940 388 R CA 0.131 56.235 56.100 0.007 0.000 1.086 388 R CB 0.129 30.432 30.300 0.005 0.000 1.073 388 R HN 0.059 nan 8.270 nan 0.000 0.504 389 R N 0.000 120.510 120.500 0.016 0.000 2.786 389 R HA 0.000 4.340 4.340 0.000 0.000 0.208 389 R CA 0.000 56.111 56.100 0.018 0.000 0.921 389 R CB 0.000 30.315 30.300 0.026 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535