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 2ot7_1_B DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.693 174.700 -0.012 0.000 1.109 7 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 7 T CB 0.000 68.870 68.868 0.003 0.000 0.612 8 L N 3.282 124.494 121.223 -0.019 0.000 2.283 8 L HA 0.441 4.781 4.340 0.001 0.000 0.287 8 L C 0.413 177.244 176.870 -0.065 0.000 1.073 8 L CA -0.568 54.253 54.840 -0.031 0.000 0.822 8 L CB 0.731 42.779 42.059 -0.018 0.000 1.186 8 L HN 0.506 nan 8.230 nan 0.000 0.436 9 N N 3.116 121.783 118.700 -0.056 0.000 2.681 9 N HA -0.126 4.614 4.740 0.001 0.000 0.259 9 N C -1.902 173.572 175.510 -0.060 0.000 1.066 9 N CA 0.127 53.137 53.050 -0.066 0.000 0.717 9 N CB -0.228 38.201 38.487 -0.096 0.000 0.885 9 N HN 0.334 nan 8.380 nan 0.000 0.547 10 P HA -0.042 nan 4.420 nan 0.000 0.226 10 P C 1.109 178.401 177.300 -0.013 0.000 1.153 10 P CA 1.313 64.399 63.100 -0.024 0.000 0.777 10 P CB -0.062 31.630 31.700 -0.013 0.000 0.794 11 S N -0.669 115.020 115.700 -0.019 0.000 2.527 11 S HA 0.290 4.761 4.470 0.001 0.000 0.222 11 S C 1.341 175.935 174.600 -0.010 0.000 0.985 11 S CA 0.328 58.520 58.200 -0.012 0.000 0.921 11 S CB -1.028 62.161 63.200 -0.019 0.000 0.772 11 S HN 0.219 nan 8.310 nan 0.000 0.529 12 A N 1.044 123.848 122.820 -0.027 0.000 2.791 12 A HA -0.172 4.149 4.320 0.001 0.000 0.292 12 A C 0.412 177.988 177.584 -0.014 0.000 1.487 12 A CA 0.629 52.647 52.037 -0.032 0.000 0.760 12 A CB -1.788 17.218 19.000 0.009 0.000 1.031 12 A HN 0.484 nan 8.150 nan 0.000 0.503 13 R N -0.821 119.664 120.500 -0.025 0.000 2.532 13 R HA 0.611 4.951 4.340 0.001 0.000 0.272 13 R C 0.437 176.729 176.300 -0.015 0.000 1.032 13 R CA -0.776 55.315 56.100 -0.015 0.000 1.089 13 R CB 0.540 30.825 30.300 -0.025 0.000 1.098 13 R HN 0.513 nan 8.270 nan 0.000 0.526 14 I N 2.940 123.511 120.570 0.002 0.000 2.533 14 I HA 0.024 4.195 4.170 0.001 0.000 0.284 14 I C 0.700 176.802 176.117 -0.025 0.000 1.109 14 I CA 0.646 61.952 61.300 0.010 0.000 1.412 14 I CB 0.357 38.366 38.000 0.014 0.000 1.396 14 I HN 0.224 nan 8.210 nan 0.000 0.543 15 M N 5.100 124.694 119.600 -0.010 0.000 2.537 15 M HA 0.428 4.908 4.480 0.001 0.000 0.324 15 M C -0.378 175.813 176.300 -0.182 0.000 1.187 15 M CA -0.413 54.802 55.300 -0.142 0.000 0.993 15 M CB 1.932 34.420 32.600 -0.186 0.000 1.666 15 M HN 0.434 nan 8.290 nan 0.000 0.461 16 T N 1.941 116.256 114.554 -0.398 0.000 2.824 16 T HA 0.682 5.032 4.350 0.001 0.000 0.282 16 T C -1.172 173.189 174.700 -0.566 0.000 0.993 16 T CA -0.420 61.490 62.100 -0.317 0.000 0.967 16 T CB 0.658 69.422 68.868 -0.174 0.000 0.960 16 T HN 0.279 nan 8.240 nan 0.000 0.441 17 F N 1.508 121.408 119.950 -0.084 0.000 2.522 17 F HA 0.529 5.056 4.527 0.001 0.000 0.324 17 F C -0.495 175.185 175.800 -0.200 0.000 1.077 17 F CA -1.094 56.943 58.000 0.062 0.000 0.944 17 F CB 1.563 40.719 39.000 0.260 0.000 1.175 17 F HN 0.525 nan 8.300 nan 0.000 0.468 18 Y N 2.376 122.819 120.300 0.237 0.000 2.562 18 Y HA 0.317 4.867 4.550 0.001 0.000 0.363 18 Y C -2.218 173.683 175.900 0.001 0.000 0.991 18 Y CA -2.553 55.579 58.100 0.054 0.000 1.121 18 Y CB -0.297 38.169 38.460 0.011 0.000 1.159 18 Y HN 0.270 nan 8.280 nan 0.000 0.651 19 P HA 0.015 nan 4.420 nan 0.000 0.267 19 P C 0.369 177.554 177.300 -0.191 0.000 1.200 19 P CA 0.102 63.082 63.100 -0.200 0.000 0.772 19 P CB 1.071 32.326 31.700 -0.741 0.000 0.855 20 T N -0.913 113.576 114.554 -0.108 0.000 2.828 20 T HA 0.130 4.481 4.350 0.001 0.000 0.290 20 T C 1.306 175.940 174.700 -0.109 0.000 1.019 20 T CA -0.594 61.453 62.100 -0.088 0.000 1.031 20 T CB 0.388 69.237 68.868 -0.030 0.000 1.001 20 T HN 0.220 nan 8.240 nan 0.000 0.531 21 M N 0.505 120.061 119.600 -0.073 0.000 2.108 21 M HA -0.050 4.431 4.480 0.001 0.000 0.261 21 M C 2.130 178.461 176.300 0.051 0.000 1.066 21 M CA 1.814 57.109 55.300 -0.009 0.000 1.107 21 M CB -1.189 31.426 32.600 0.025 0.000 1.356 21 M HN 0.924 nan 8.290 nan 0.000 0.406 22 E N 0.098 120.316 120.200 0.029 0.000 2.031 22 E HA -0.206 4.144 4.350 0.001 0.000 0.193 22 E C 1.773 178.399 176.600 0.042 0.000 0.994 22 E CA 2.113 58.536 56.400 0.038 0.000 0.800 22 E CB -0.258 29.459 29.700 0.028 0.000 0.752 22 E HN 0.685 nan 8.360 nan 0.000 0.447 23 E N -1.011 119.201 120.200 0.020 0.000 2.265 23 E HA -0.146 4.204 4.350 0.001 0.000 0.196 23 E C 1.598 178.191 176.600 -0.013 0.000 0.996 23 E CA 0.667 57.084 56.400 0.029 0.000 0.832 23 E CB -0.183 29.524 29.700 0.013 0.000 0.756 23 E HN 0.284 nan 8.360 nan 0.000 0.491 24 F N 1.327 121.112 119.950 -0.275 0.000 2.293 24 F HA 0.040 4.567 4.527 0.001 0.000 0.297 24 F C 1.984 177.746 175.800 -0.063 0.000 1.089 24 F CA 0.860 58.620 58.000 -0.399 0.000 1.377 24 F CB 0.142 38.795 39.000 -0.579 0.000 1.051 24 F HN -0.221 nan 8.300 nan 0.000 0.511 25 R N -0.160 120.360 120.500 0.033 0.000 2.105 25 R HA -0.175 4.165 4.340 0.001 0.000 0.239 25 R C 0.480 176.790 176.300 0.017 0.000 1.135 25 R CA 1.143 57.259 56.100 0.027 0.000 0.967 25 R CB -0.617 29.723 30.300 0.066 0.000 0.861 25 R HN 0.085 nan 8.270 nan 0.000 0.442 26 N N 0.535 119.258 118.700 0.039 0.000 2.437 26 N HA -0.035 4.705 4.740 0.001 0.000 0.243 26 N C 0.091 175.606 175.510 0.008 0.000 1.041 26 N CA -0.061 53.004 53.050 0.026 0.000 0.940 26 N CB 0.651 39.162 38.487 0.039 0.000 1.133 26 N HN -0.047 nan 8.380 nan 0.000 0.506 27 F N 3.550 123.336 119.950 -0.273 0.000 2.060 27 F HA -0.165 4.362 4.527 0.001 0.000 0.295 27 F C 2.314 177.850 175.800 -0.441 0.000 1.120 27 F CA 1.908 59.549 58.000 -0.598 0.000 1.205 27 F CB -0.403 38.001 39.000 -0.994 0.000 0.986 27 F HN 0.556 nan 8.300 nan 0.000 0.470 28 S N 0.566 116.064 115.700 -0.337 0.000 2.382 28 S HA -0.268 4.203 4.470 0.001 0.000 0.228 28 S C 2.180 176.634 174.600 -0.244 0.000 1.027 28 S CA 1.238 59.233 58.200 -0.342 0.000 0.991 28 S CB -0.884 62.241 63.200 -0.125 0.000 0.823 28 S HN 0.548 nan 8.310 nan 0.000 0.469 29 R N -0.145 120.294 120.500 -0.100 0.000 2.081 29 R HA -0.117 4.224 4.340 0.001 0.000 0.235 29 R C 2.227 178.582 176.300 0.092 0.000 1.131 29 R CA 1.366 57.498 56.100 0.053 0.000 0.960 29 R CB -0.520 29.844 30.300 0.106 0.000 0.856 29 R HN 0.492 nan 8.270 nan 0.000 0.436 30 Y N 0.659 120.882 120.300 -0.128 0.000 2.293 30 Y HA -0.115 4.435 4.550 0.001 0.000 0.291 30 Y C 1.890 177.664 175.900 -0.209 0.000 1.137 30 Y CA 1.083 59.125 58.100 -0.098 0.000 1.202 30 Y CB 0.131 38.599 38.460 0.013 0.000 0.990 30 Y HN 0.058 nan 8.280 nan 0.000 0.537 31 I N -0.325 120.006 120.570 -0.398 0.000 2.252 31 I HA -0.258 3.913 4.170 0.001 0.000 0.245 31 I C 2.587 178.564 176.117 -0.233 0.000 1.102 31 I CA 1.446 62.508 61.300 -0.397 0.000 1.385 31 I CB -1.863 35.799 38.000 -0.564 0.000 1.064 31 I HN 0.255 nan 8.210 nan 0.000 0.414 32 A N 0.237 122.969 122.820 -0.148 0.000 1.933 32 A HA -0.281 4.040 4.320 0.001 0.000 0.218 32 A C 2.363 179.899 177.584 -0.080 0.000 1.175 32 A CA 1.534 53.558 52.037 -0.022 0.000 0.628 32 A CB -1.076 17.995 19.000 0.119 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.444 33 Y N 1.506 121.554 120.300 -0.419 0.000 2.114 33 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 33 Y C 2.103 177.537 175.900 -0.775 0.000 1.143 33 Y CA 1.862 59.371 58.100 -0.986 0.000 1.135 33 Y CB -0.387 37.284 38.460 -1.315 0.000 0.980 33 Y HN 0.426 nan 8.280 nan 0.000 0.499 34 I N -1.570 118.372 120.570 -1.046 0.000 2.361 34 I HA -0.186 3.984 4.170 0.001 0.000 0.251 34 I C 1.698 177.486 176.117 -0.548 0.000 1.133 34 I CA 1.899 62.494 61.300 -1.175 0.000 1.413 34 I CB -0.604 36.646 38.000 -1.249 0.000 1.073 34 I HN 0.275 nan 8.210 nan 0.000 0.424 35 E N 1.855 121.869 120.200 -0.310 0.000 2.152 35 E HA -0.149 4.201 4.350 0.001 0.000 0.192 35 E C 2.417 178.951 176.600 -0.109 0.000 0.983 35 E CA 1.491 57.815 56.400 -0.126 0.000 0.818 35 E CB -0.082 29.478 29.700 -0.233 0.000 0.758 35 E HN 0.741 nan 8.360 nan 0.000 0.467 36 S N 0.918 116.486 115.700 -0.219 0.000 2.442 36 S HA -0.145 4.325 4.470 0.001 0.000 0.236 36 S C 1.751 176.249 174.600 -0.170 0.000 1.007 36 S CA 0.780 58.897 58.200 -0.140 0.000 0.965 36 S CB -0.027 63.120 63.200 -0.089 0.000 0.773 36 S HN 0.156 nan 8.310 nan 0.000 0.504 37 Q N 0.420 120.043 119.800 -0.296 0.000 2.403 37 Q HA 0.231 4.571 4.340 0.001 0.000 0.203 37 Q C 1.408 177.375 176.000 -0.054 0.000 0.932 37 Q CA 0.598 56.300 55.803 -0.168 0.000 0.945 37 Q CB 0.249 28.886 28.738 -0.169 0.000 1.045 37 Q HN 0.832 nan 8.270 nan 0.000 0.511 38 G N 0.600 109.381 108.800 -0.031 0.000 2.143 38 G HA2 -0.359 3.601 3.960 0.001 0.000 0.249 38 G HA3 -0.359 3.601 3.960 0.001 0.000 0.249 38 G C 1.002 175.762 174.900 -0.234 0.000 0.981 38 G CA 0.546 45.572 45.100 -0.124 0.000 0.665 38 G HN 0.461 nan 8.290 nan 0.000 0.528 39 A N 0.875 123.648 122.820 -0.078 0.000 1.940 39 A HA -0.086 4.234 4.320 0.001 0.000 0.219 39 A C 2.096 179.350 177.584 -0.550 0.000 1.176 39 A CA 2.304 54.285 52.037 -0.094 0.000 0.631 39 A CB -0.821 18.272 19.000 0.155 0.000 0.814 39 A HN 1.335 nan 8.150 nan 0.000 0.446 40 H N -0.377 118.076 119.070 -1.028 0.000 2.492 40 H HA -0.098 4.459 4.556 0.001 0.000 0.296 40 H C 1.745 176.683 175.328 -0.651 0.000 1.095 40 H CA 1.480 56.600 56.048 -1.546 0.000 1.281 40 H CB -0.573 28.640 29.762 -0.915 0.000 1.374 40 H HN 0.549 nan 8.280 nan 0.000 0.545 41 R N 0.616 120.655 120.500 -0.767 0.000 2.189 41 R HA 0.075 4.415 4.340 0.001 0.000 0.223 41 R C 2.494 178.677 176.300 -0.194 0.000 1.092 41 R CA 0.931 56.775 56.100 -0.427 0.000 0.989 41 R CB -0.054 30.012 30.300 -0.391 0.000 0.876 41 R HN 0.437 nan 8.270 nan 0.000 0.457 42 A N -0.089 122.627 122.820 -0.174 0.000 2.016 42 A HA 0.142 4.463 4.320 0.001 0.000 0.217 42 A C 1.745 179.362 177.584 0.055 0.000 1.162 42 A CA 1.207 53.229 52.037 -0.025 0.000 0.662 42 A CB -0.131 18.869 19.000 -0.001 0.000 0.812 42 A HN 0.437 nan 8.150 nan 0.000 0.450 43 G N -2.576 106.239 108.800 0.025 0.000 2.217 43 G HA2 -0.113 3.848 3.960 0.001 0.000 0.246 43 G HA3 -0.113 3.848 3.960 0.001 0.000 0.246 43 G C -0.057 175.061 174.900 0.364 0.000 0.990 43 G CA 0.497 45.709 45.100 0.188 0.000 0.627 43 G HN 1.379 nan 8.290 nan 0.000 0.522 44 L N -0.026 121.388 121.223 0.319 0.000 2.513 44 L HA 0.884 5.224 4.340 0.001 0.000 0.261 44 L C -0.574 176.448 176.870 0.253 0.000 0.945 44 L CA -0.066 54.903 54.840 0.216 0.000 0.848 44 L CB 1.795 43.884 42.059 0.050 0.000 1.334 44 L HN 1.300 nan 8.230 nan 0.000 0.407 45 A N 3.932 126.899 122.820 0.245 0.000 2.475 45 A HA 0.765 5.086 4.320 0.001 0.000 0.301 45 A C -1.473 176.166 177.584 0.091 0.000 1.059 45 A CA -0.733 51.462 52.037 0.263 0.000 0.710 45 A CB 1.663 20.985 19.000 0.535 0.000 1.288 45 A HN 0.671 nan 8.150 nan 0.000 0.408 46 K N 1.154 121.612 120.400 0.096 0.000 2.159 46 K HA 0.666 4.987 4.320 0.001 0.000 0.266 46 K C -1.577 175.118 176.600 0.159 0.000 0.975 46 K CA -0.391 55.917 56.287 0.036 0.000 0.865 46 K CB 1.458 33.909 32.500 -0.081 0.000 1.087 46 K HN 0.437 nan 8.250 nan 0.000 0.446 47 V N 4.529 124.543 119.914 0.167 0.000 2.443 47 V HA 0.226 4.347 4.120 0.001 0.000 0.293 47 V C -0.562 175.536 176.094 0.008 0.000 1.021 47 V CA -1.048 61.327 62.300 0.125 0.000 0.848 47 V CB 1.582 33.512 31.823 0.177 0.000 0.998 47 V HN 0.525 nan 8.190 nan 0.000 0.424 48 V N 8.354 128.126 119.914 -0.237 0.000 2.408 48 V HA 0.296 4.416 4.120 0.001 0.000 0.267 48 V C -1.687 174.235 176.094 -0.286 0.000 1.047 48 V CA -1.349 60.803 62.300 -0.246 0.000 0.937 48 V CB 1.285 32.834 31.823 -0.457 0.000 0.999 48 V HN 0.707 nan 8.190 nan 0.000 0.472 49 P HA 0.288 nan 4.420 nan 0.000 0.274 49 P C -2.712 174.293 177.300 -0.491 0.000 1.246 49 P CA -1.928 60.729 63.100 -0.739 0.000 0.795 49 P CB -0.131 31.208 31.700 -0.603 0.000 1.006 50 P HA -0.058 nan 4.420 nan 0.000 0.263 50 P C 1.197 178.456 177.300 -0.068 0.000 1.168 50 P CA 0.764 63.686 63.100 -0.297 0.000 0.759 50 P CB -0.114 31.401 31.700 -0.308 0.000 0.782 51 K N 3.146 123.536 120.400 -0.016 0.000 2.160 51 K HA -0.233 4.088 4.320 0.001 0.000 0.206 51 K C 1.595 178.229 176.600 0.057 0.000 1.047 51 K CA 2.133 58.439 56.287 0.032 0.000 0.930 51 K CB -1.323 31.191 32.500 0.022 0.000 0.720 51 K HN 0.634 nan 8.250 nan 0.000 0.450 52 E N -1.603 118.632 120.200 0.057 0.000 2.274 52 E HA 0.011 4.362 4.350 0.001 0.000 0.194 52 E C 0.542 177.217 176.600 0.126 0.000 0.996 52 E CA 0.369 56.814 56.400 0.075 0.000 0.840 52 E CB -0.155 29.585 29.700 0.068 0.000 0.772 52 E HN 0.736 nan 8.360 nan 0.000 0.491 53 W N 2.913 124.184 121.300 -0.049 0.000 2.322 53 W HA 0.192 4.853 4.660 0.001 0.000 0.307 53 W C -0.416 176.114 176.519 0.019 0.000 1.220 53 W CA -0.717 56.621 57.345 -0.011 0.000 1.210 53 W CB 0.573 29.989 29.460 -0.073 0.000 1.223 53 W HN -0.247 nan 8.180 nan 0.000 0.511 54 K N 6.869 126.881 120.400 -0.647 0.000 2.443 54 K HA 0.439 4.760 4.320 0.001 0.000 0.252 54 K C -2.376 173.594 176.600 -1.049 0.000 0.933 54 K CA -1.625 54.230 56.287 -0.720 0.000 0.792 54 K CB 2.668 34.998 32.500 -0.284 0.000 1.185 54 K HN 0.186 nan 8.250 nan 0.000 0.425 55 P HA -0.033 nan 4.420 nan 0.000 0.240 55 P C -0.528 176.486 177.300 -0.476 0.000 1.190 55 P CA 0.436 63.016 63.100 -0.866 0.000 0.781 55 P CB 0.506 31.479 31.700 -1.213 0.000 0.931 56 R N -1.366 118.896 120.500 -0.396 0.000 2.594 56 R HA 0.521 4.861 4.340 0.001 0.000 0.265 56 R C 0.422 176.516 176.300 -0.344 0.000 1.070 56 R CA -0.203 55.674 56.100 -0.373 0.000 0.909 56 R CB 1.214 31.200 30.300 -0.524 0.000 1.243 56 R HN -0.219 nan 8.270 nan 0.000 0.455 57 A N 1.532 124.200 122.820 -0.252 0.000 1.969 57 A HA 0.046 4.367 4.320 0.001 0.000 0.218 57 A C 0.529 177.985 177.584 -0.212 0.000 1.169 57 A CA 1.546 53.478 52.037 -0.175 0.000 0.635 57 A CB 0.067 19.007 19.000 -0.100 0.000 0.810 57 A HN 0.464 nan 8.150 nan 0.000 0.445 58 S N -3.006 112.489 115.700 -0.342 0.000 2.570 58 S HA 0.487 4.957 4.470 0.001 0.000 0.286 58 S C -0.970 173.390 174.600 -0.400 0.000 1.143 58 S CA -0.590 57.446 58.200 -0.273 0.000 0.921 58 S CB 0.327 63.448 63.200 -0.131 0.000 1.108 58 S HN 0.244 nan 8.310 nan 0.000 0.456 59 Y N 1.925 122.181 120.300 -0.073 0.000 2.583 59 Y HA 0.262 4.812 4.550 0.001 0.000 0.294 59 Y C 0.971 176.790 175.900 -0.135 0.000 1.170 59 Y CA -0.401 57.629 58.100 -0.118 0.000 1.265 59 Y CB 0.358 38.655 38.460 -0.272 0.000 1.119 59 Y HN 0.551 nan 8.280 nan 0.000 0.522 60 D N -0.094 120.302 120.400 -0.006 0.000 2.340 60 D HA -0.053 4.587 4.640 0.001 0.000 0.220 60 D C 0.591 176.890 176.300 -0.003 0.000 1.039 60 D CA 0.693 54.687 54.000 -0.011 0.000 0.866 60 D CB 0.054 40.843 40.800 -0.018 0.000 0.913 60 D HN 0.523 nan 8.370 nan 0.000 0.523 61 D N -0.208 120.195 120.400 0.005 0.000 2.563 61 D HA 0.015 4.655 4.640 0.001 0.000 0.237 61 D C 1.219 177.535 176.300 0.027 0.000 1.282 61 D CA -0.219 53.784 54.000 0.006 0.000 0.816 61 D CB -0.773 40.019 40.800 -0.012 0.000 1.066 61 D HN 0.357 nan 8.370 nan 0.000 0.501 62 I N -3.521 117.084 120.570 0.058 0.000 4.081 62 I HA 0.343 4.514 4.170 0.001 0.000 0.333 62 I C 0.140 176.294 176.117 0.062 0.000 1.413 62 I CA -0.265 61.086 61.300 0.086 0.000 1.110 62 I CB 0.503 38.610 38.000 0.178 0.000 1.082 62 I HN -0.396 nan 8.210 nan 0.000 0.402 63 D N 2.195 122.619 120.400 0.039 0.000 2.265 63 D HA -0.159 4.481 4.640 0.001 0.000 0.208 63 D C 1.302 177.598 176.300 -0.006 0.000 0.977 63 D CA 1.259 55.269 54.000 0.016 0.000 0.871 63 D CB -0.011 40.793 40.800 0.007 0.000 0.925 63 D HN 0.460 nan 8.370 nan 0.000 0.485 64 D N -0.228 120.171 120.400 -0.001 0.000 2.339 64 D HA 0.003 4.643 4.640 0.001 0.000 0.217 64 D C 0.500 176.790 176.300 -0.016 0.000 1.050 64 D CA -0.254 53.741 54.000 -0.009 0.000 0.856 64 D CB 0.299 41.097 40.800 -0.003 0.000 0.922 64 D HN 0.146 nan 8.370 nan 0.000 0.518 65 L N 1.798 123.010 121.223 -0.018 0.000 2.499 65 L HA 0.004 4.345 4.340 0.001 0.000 0.273 65 L C -0.290 176.535 176.870 -0.076 0.000 1.195 65 L CA 0.167 54.990 54.840 -0.027 0.000 0.882 65 L CB 0.890 42.952 42.059 0.005 0.000 1.133 65 L HN -0.301 nan 8.230 nan 0.000 0.483 66 V N 7.192 127.072 119.914 -0.056 0.000 2.498 66 V HA 0.268 4.388 4.120 0.001 0.000 0.279 66 V C 0.436 176.474 176.094 -0.093 0.000 1.048 66 V CA -0.336 61.923 62.300 -0.068 0.000 0.967 66 V CB 1.222 33.020 31.823 -0.041 0.000 0.988 66 V HN 0.558 nan 8.190 nan 0.000 0.473 67 I N 8.046 128.543 120.570 -0.123 0.000 2.310 67 I HA 0.268 4.439 4.170 0.001 0.000 0.287 67 I C -1.340 174.724 176.117 -0.088 0.000 1.073 67 I CA -1.533 59.687 61.300 -0.134 0.000 1.216 67 I CB 1.737 39.615 38.000 -0.204 0.000 1.415 67 I HN 0.509 nan 8.210 nan 0.000 0.480 68 P HA 0.010 nan 4.420 nan 0.000 0.227 68 P C 0.413 177.680 177.300 -0.055 0.000 1.161 68 P CA 0.577 63.641 63.100 -0.061 0.000 0.788 68 P CB 0.611 32.274 31.700 -0.061 0.000 0.822 69 A N 0.306 123.081 122.820 -0.075 0.000 3.370 69 A HA 0.525 4.845 4.320 0.001 0.000 0.295 69 A C -2.775 174.778 177.584 -0.052 0.000 1.030 69 A CA -1.277 50.725 52.037 -0.057 0.000 0.883 69 A CB 0.126 19.084 19.000 -0.070 0.000 1.191 69 A HN -0.007 nan 8.150 nan 0.000 0.507 70 P HA 0.460 nan 4.420 nan 0.000 0.272 70 P C -0.354 176.980 177.300 0.056 0.000 1.223 70 P CA -0.000 63.116 63.100 0.027 0.000 0.784 70 P CB 0.717 32.477 31.700 0.098 0.000 0.923 71 I N -1.699 118.927 120.570 0.094 0.000 2.406 71 I HA 0.499 4.669 4.170 0.001 0.000 0.290 71 I C -0.184 176.017 176.117 0.140 0.000 0.999 71 I CA -1.217 60.145 61.300 0.103 0.000 1.124 71 I CB 1.820 39.876 38.000 0.093 0.000 1.289 71 I HN 0.181 nan 8.210 nan 0.000 0.441 72 Q N 4.957 124.821 119.800 0.107 0.000 2.288 72 Q HA 0.267 4.607 4.340 0.001 0.000 0.258 72 Q C -0.880 175.183 176.000 0.106 0.000 0.957 72 Q CA -0.316 55.546 55.803 0.099 0.000 0.919 72 Q CB 1.006 29.791 28.738 0.078 0.000 1.185 72 Q HN 0.665 nan 8.270 nan 0.000 0.408 73 Q N 4.442 124.301 119.800 0.097 0.000 2.456 73 Q HA 0.273 4.613 4.340 0.001 0.000 0.234 73 Q C -0.966 175.070 176.000 0.060 0.000 1.061 73 Q CA -0.247 55.608 55.803 0.085 0.000 0.896 73 Q CB 0.770 29.546 28.738 0.063 0.000 1.233 73 Q HN 0.567 nan 8.270 nan 0.000 0.506 74 L N 3.002 124.286 121.223 0.102 0.000 2.281 74 L HA 0.356 4.696 4.340 0.001 0.000 0.285 74 L C -0.442 176.513 176.870 0.140 0.000 1.074 74 L CA -0.616 54.284 54.840 0.101 0.000 0.817 74 L CB 0.995 43.119 42.059 0.108 0.000 1.168 74 L HN 0.252 nan 8.230 nan 0.000 0.434 75 V N 2.366 122.313 119.914 0.054 0.000 2.448 75 V HA 0.414 4.534 4.120 0.001 0.000 0.295 75 V C 0.092 176.242 176.094 0.094 0.000 1.025 75 V CA -0.472 61.858 62.300 0.050 0.000 0.859 75 V CB 1.846 33.577 31.823 -0.152 0.000 0.988 75 V HN 0.746 nan 8.190 nan 0.000 0.431 76 T N 3.298 117.992 114.554 0.233 0.000 2.829 76 T HA 0.864 5.214 4.350 0.001 0.000 0.280 76 T C -0.057 174.847 174.700 0.341 0.000 0.999 76 T CA 0.500 62.744 62.100 0.239 0.000 0.983 76 T CB 1.194 70.202 68.868 0.232 0.000 0.968 76 T HN 1.380 nan 8.240 nan 0.000 0.446 77 G N 2.983 111.976 108.800 0.321 0.000 2.343 77 G HA2 0.500 4.461 3.960 0.001 0.000 0.289 77 G HA3 0.500 4.461 3.960 0.001 0.000 0.289 77 G C -1.962 172.999 174.900 0.103 0.000 1.295 77 G CA -0.286 44.931 45.100 0.196 0.000 0.869 77 G HN 0.998 nan 8.290 nan 0.000 0.522 78 Q N -2.141 117.490 119.800 -0.282 0.000 2.687 78 Q HA 0.635 4.975 4.340 0.001 0.000 0.295 78 Q C -0.156 175.592 176.000 -0.420 0.000 0.920 78 Q CA -0.272 55.406 55.803 -0.209 0.000 0.766 78 Q CB 1.048 29.738 28.738 -0.080 0.000 1.467 78 Q HN 1.716 nan 8.270 nan 0.000 0.415 79 S N -0.259 115.301 115.700 -0.234 0.000 3.614 79 S HA -0.164 4.306 4.470 0.001 0.000 0.360 79 S C 0.945 175.334 174.600 -0.351 0.000 1.023 79 S CA 1.571 59.631 58.200 -0.233 0.000 1.114 79 S CB -1.909 61.158 63.200 -0.223 0.000 0.907 79 S HN 1.870 nan 8.310 nan 0.000 0.470 80 G N -0.776 107.795 108.800 -0.382 0.000 2.162 80 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 80 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 80 G C -0.145 174.418 174.900 -0.562 0.000 0.976 80 G CA 0.401 45.297 45.100 -0.340 0.000 0.655 80 G HN 0.751 nan 8.290 nan 0.000 0.533 81 L N -0.353 120.257 121.223 -1.021 0.000 2.376 81 L HA 0.791 5.132 4.340 0.001 0.000 0.275 81 L C -0.565 175.816 176.870 -0.814 0.000 0.987 81 L CA -0.928 53.514 54.840 -0.662 0.000 0.828 81 L CB 1.374 43.057 42.059 -0.627 0.000 1.249 81 L HN 0.050 nan 8.230 nan 0.000 0.409 82 F N -0.088 120.013 119.950 0.251 0.000 2.613 82 F HA 0.534 5.062 4.527 0.001 0.000 0.310 82 F C 0.045 175.948 175.800 0.172 0.000 1.085 82 F CA -0.753 57.361 58.000 0.191 0.000 0.945 82 F CB 2.477 41.550 39.000 0.121 0.000 1.298 82 F HN 0.155 nan 8.300 nan 0.000 0.455 83 T N 1.266 116.008 114.554 0.313 0.000 2.797 83 T HA 0.332 4.682 4.350 0.001 0.000 0.279 83 T C -0.926 173.816 174.700 0.069 0.000 0.991 83 T CA -0.691 61.465 62.100 0.092 0.000 0.979 83 T CB 1.551 70.425 68.868 0.010 0.000 0.943 83 T HN 0.560 nan 8.240 nan 0.000 0.444 84 Q N 2.431 122.205 119.800 -0.043 0.000 2.290 84 Q HA 0.401 4.741 4.340 0.001 0.000 0.259 84 Q C -1.601 174.316 176.000 -0.138 0.000 0.941 84 Q CA -0.671 55.128 55.803 -0.006 0.000 0.912 84 Q CB 0.675 29.425 28.738 0.020 0.000 1.244 84 Q HN 0.642 nan 8.270 nan 0.000 0.441 85 Y N 2.587 122.921 120.300 0.058 0.000 2.328 85 Y HA 0.345 4.896 4.550 0.001 0.000 0.337 85 Y C -0.133 175.799 175.900 0.054 0.000 0.966 85 Y CA -0.901 57.232 58.100 0.055 0.000 1.136 85 Y CB 1.366 39.856 38.460 0.049 0.000 1.170 85 Y HN 0.530 nan 8.280 nan 0.000 0.470 86 N N 4.733 123.529 118.700 0.160 0.000 2.457 86 N HA 0.299 5.040 4.740 0.001 0.000 0.250 86 N C -1.241 174.337 175.510 0.113 0.000 0.982 86 N CA -0.266 52.859 53.050 0.125 0.000 0.941 86 N CB 1.425 39.971 38.487 0.098 0.000 1.120 86 N HN 0.414 nan 8.380 nan 0.000 0.505 87 I N 1.909 122.543 120.570 0.106 0.000 2.328 87 I HA 0.168 4.338 4.170 0.001 0.000 0.287 87 I C 0.776 176.933 176.117 0.066 0.000 1.012 87 I CA -0.663 60.688 61.300 0.084 0.000 1.195 87 I CB 0.979 39.026 38.000 0.078 0.000 1.350 87 I HN 0.333 nan 8.210 nan 0.000 0.464 88 Q N 5.866 125.697 119.800 0.051 0.000 2.255 88 Q HA 0.060 4.400 4.340 0.001 0.000 0.280 88 Q C -0.437 175.584 176.000 0.035 0.000 1.068 88 Q CA 0.090 55.915 55.803 0.036 0.000 0.911 88 Q CB 0.712 29.463 28.738 0.022 0.000 1.157 88 Q HN 0.323 nan 8.270 nan 0.000 0.380 89 K N 2.096 122.519 120.400 0.037 0.000 2.240 89 K HA 0.421 4.741 4.320 0.001 0.000 0.237 89 K C -0.108 176.507 176.600 0.024 0.000 1.027 89 K CA -0.437 55.871 56.287 0.035 0.000 0.937 89 K CB 0.125 32.652 32.500 0.045 0.000 1.171 89 K HN 0.548 nan 8.250 nan 0.000 0.479 90 K N 0.490 120.903 120.400 0.022 0.000 2.258 90 K HA 0.460 4.781 4.320 0.001 0.000 0.264 90 K C 0.317 176.924 176.600 0.012 0.000 1.007 90 K CA 0.327 56.623 56.287 0.014 0.000 0.941 90 K CB -0.258 32.250 32.500 0.013 0.000 0.966 90 K HN 0.696 nan 8.250 nan 0.000 0.480 91 A N 1.593 124.414 122.820 0.001 0.000 2.561 91 A HA 0.506 4.827 4.320 0.001 0.000 0.234 91 A C 0.474 178.058 177.584 0.000 0.000 1.055 91 A CA 0.888 52.921 52.037 -0.008 0.000 0.756 91 A CB -0.719 18.272 19.000 -0.016 0.000 0.986 91 A HN 1.453 nan 8.150 nan 0.000 0.505 92 M N 1.097 120.695 119.600 -0.004 0.000 2.520 92 M HA 0.614 5.094 4.480 0.001 0.000 0.280 92 M C -0.202 176.085 176.300 -0.021 0.000 1.232 92 M CA -0.408 54.897 55.300 0.008 0.000 0.892 92 M CB 1.734 34.365 32.600 0.051 0.000 1.728 92 M HN 0.707 nan 8.290 nan 0.000 0.475 93 T N -0.640 113.901 114.554 -0.021 0.000 2.828 93 T HA 0.356 4.706 4.350 0.001 0.000 0.290 93 T C 1.089 175.746 174.700 -0.072 0.000 1.019 93 T CA -0.680 61.388 62.100 -0.053 0.000 1.031 93 T CB 1.156 70.004 68.868 -0.034 0.000 1.001 93 T HN 0.542 nan 8.240 nan 0.000 0.531 94 V N 1.280 121.097 119.914 -0.161 0.000 2.324 94 V HA -0.187 3.933 4.120 0.001 0.000 0.250 94 V C 3.036 179.132 176.094 0.004 0.000 1.060 94 V CA 2.293 64.482 62.300 -0.184 0.000 1.042 94 V CB -0.991 30.684 31.823 -0.246 0.000 0.650 94 V HN 0.916 nan 8.190 nan 0.000 0.450 95 R N -0.114 120.379 120.500 -0.011 0.000 2.082 95 R HA -0.226 4.114 4.340 0.001 0.000 0.234 95 R C 2.380 178.668 176.300 -0.019 0.000 1.136 95 R CA 2.292 58.381 56.100 -0.017 0.000 0.935 95 R CB -0.316 29.973 30.300 -0.019 0.000 0.842 95 R HN 0.626 nan 8.270 nan 0.000 0.430 96 E N -0.610 119.590 120.200 -0.000 0.000 2.097 96 E HA -0.245 4.106 4.350 0.001 0.000 0.196 96 E C 1.784 178.391 176.600 0.012 0.000 1.000 96 E CA 1.616 58.017 56.400 0.002 0.000 0.804 96 E CB -0.250 29.459 29.700 0.014 0.000 0.740 96 E HN 0.328 nan 8.360 nan 0.000 0.454 97 F N 1.493 121.395 119.950 -0.080 0.000 2.113 97 F HA -0.146 4.381 4.527 0.001 0.000 0.297 97 F C 2.492 178.249 175.800 -0.071 0.000 1.103 97 F CA 1.551 59.521 58.000 -0.049 0.000 1.248 97 F CB -0.003 38.981 39.000 -0.027 0.000 0.999 97 F HN -0.230 nan 8.300 nan 0.000 0.475 98 R N 0.197 120.688 120.500 -0.014 0.000 2.159 98 R HA -0.202 4.139 4.340 0.001 0.000 0.237 98 R C 2.104 178.173 176.300 -0.384 0.000 1.131 98 R CA 1.460 57.269 56.100 -0.486 0.000 0.982 98 R CB -0.168 29.741 30.300 -0.653 0.000 0.868 98 R HN 0.137 nan 8.270 nan 0.000 0.453 99 K N 0.443 120.711 120.400 -0.221 0.000 2.062 99 K HA 0.032 4.352 4.320 0.001 0.000 0.205 99 K C 1.762 178.281 176.600 -0.135 0.000 1.051 99 K CA 1.164 57.362 56.287 -0.149 0.000 0.941 99 K CB -0.003 32.443 32.500 -0.090 0.000 0.719 99 K HN 0.166 nan 8.250 nan 0.000 0.440 100 I N 0.115 120.570 120.570 -0.191 0.000 2.394 100 I HA -0.207 3.964 4.170 0.001 0.000 0.251 100 I C 2.135 178.148 176.117 -0.174 0.000 1.136 100 I CA 1.012 62.204 61.300 -0.180 0.000 1.425 100 I CB -0.324 37.486 38.000 -0.317 0.000 1.079 100 I HN 0.161 nan 8.210 nan 0.000 0.425 101 A N 1.149 123.790 122.820 -0.298 0.000 1.873 101 A HA -0.151 4.170 4.320 0.001 0.000 0.215 101 A C 1.912 179.522 177.584 0.043 0.000 1.186 101 A CA 1.553 53.505 52.037 -0.142 0.000 0.616 101 A CB -0.512 18.426 19.000 -0.103 0.000 0.823 101 A HN 0.371 nan 8.150 nan 0.000 0.442 102 N N 0.657 119.340 118.700 -0.029 0.000 2.461 102 N HA -0.009 4.731 4.740 0.001 0.000 0.188 102 N C 0.814 176.344 175.510 0.033 0.000 1.134 102 N CA 0.760 53.822 53.050 0.020 0.000 0.878 102 N CB -0.266 38.196 38.487 -0.042 0.000 0.972 102 N HN 0.604 nan 8.380 nan 0.000 0.456 103 S N 0.121 115.848 115.700 0.045 0.000 2.596 103 S HA 0.089 4.559 4.470 0.001 0.000 0.260 103 S C 0.867 175.508 174.600 0.070 0.000 1.336 103 S CA -0.394 57.840 58.200 0.057 0.000 0.993 103 S CB 1.122 64.373 63.200 0.085 0.000 0.923 103 S HN -0.050 nan 8.310 nan 0.000 0.567 104 D N 0.530 120.951 120.400 0.035 0.000 2.178 104 D HA -0.072 4.569 4.640 0.001 0.000 0.201 104 D C 1.709 178.004 176.300 -0.010 0.000 0.980 104 D CA 1.245 55.252 54.000 0.012 0.000 0.842 104 D CB -0.220 40.577 40.800 -0.005 0.000 0.948 104 D HN 0.726 nan 8.370 nan 0.000 0.472 105 K N -0.810 119.566 120.400 -0.040 0.000 2.148 105 K HA -0.109 4.211 4.320 0.001 0.000 0.204 105 K C 0.896 177.308 176.600 -0.313 0.000 1.050 105 K CA 0.982 57.130 56.287 -0.232 0.000 0.942 105 K CB 0.115 32.384 32.500 -0.385 0.000 0.724 105 K HN 0.223 nan 8.250 nan 0.000 0.446 106 Y N -0.584 119.762 120.300 0.076 0.000 2.527 106 Y HA 0.134 4.685 4.550 0.001 0.000 0.247 106 Y C 0.820 176.847 175.900 0.211 0.000 1.138 106 Y CA -0.994 57.188 58.100 0.137 0.000 1.228 106 Y CB 0.220 38.719 38.460 0.066 0.000 1.252 106 Y HN 0.139 nan 8.280 nan 0.000 0.531 107 C N 0.444 119.888 119.300 0.241 0.000 2.639 107 C HA 0.388 4.849 4.460 0.001 0.000 0.360 107 C C 1.061 176.073 174.990 0.037 0.000 1.351 107 C CA -0.683 58.439 59.018 0.173 0.000 2.408 107 C CB 0.062 27.857 27.740 0.093 0.000 2.517 107 C HN 0.315 nan 8.230 nan 0.000 0.696 108 T N 4.168 118.687 114.554 -0.059 0.000 2.902 108 T HA 0.315 4.666 4.350 0.001 0.000 0.301 108 T C -1.700 172.750 174.700 -0.416 0.000 1.012 108 T CA 0.088 61.922 62.100 -0.442 0.000 1.151 108 T CB -0.132 68.646 68.868 -0.150 0.000 0.946 108 T HN 0.776 nan 8.240 nan 0.000 0.542 109 P HA 0.298 nan 4.420 nan 0.000 0.272 109 P C 0.129 177.357 177.300 -0.121 0.000 1.240 109 P CA -0.503 62.413 63.100 -0.307 0.000 0.791 109 P CB 0.401 31.915 31.700 -0.310 0.000 0.978 110 R N 1.071 121.545 120.500 -0.044 0.000 2.679 110 R HA 0.402 4.742 4.340 0.001 0.000 0.268 110 R C 0.082 176.443 176.300 0.101 0.000 1.044 110 R CA 0.542 56.644 56.100 0.004 0.000 1.105 110 R CB -0.894 29.393 30.300 -0.021 0.000 0.989 110 R HN 0.861 nan 8.270 nan 0.000 0.447 111 Y N -2.571 117.687 120.300 -0.069 0.000 2.741 111 Y HA 0.563 5.113 4.550 0.001 0.000 0.339 111 Y C 0.360 176.255 175.900 -0.008 0.000 1.226 111 Y CA -0.319 57.753 58.100 -0.047 0.000 1.072 111 Y CB 0.583 38.997 38.460 -0.077 0.000 1.331 111 Y HN 0.416 nan 8.280 nan 0.000 0.453 112 S N 0.042 115.766 115.700 0.040 0.000 2.998 112 S HA 0.137 4.608 4.470 0.001 0.000 0.208 112 S C -0.383 174.281 174.600 0.108 0.000 0.876 112 S CA 0.403 58.584 58.200 -0.031 0.000 0.836 112 S CB -0.089 63.134 63.200 0.037 0.000 0.817 112 S HN 0.735 nan 8.310 nan 0.000 0.631 113 E N 0.979 121.345 120.200 0.277 0.000 2.227 113 E HA 0.388 4.738 4.350 0.001 0.000 0.268 113 E C 0.365 177.233 176.600 0.447 0.000 0.990 113 E CA -0.697 55.897 56.400 0.323 0.000 0.856 113 E CB 0.637 30.466 29.700 0.215 0.000 1.159 113 E HN 0.252 nan 8.360 nan 0.000 0.401 114 F N 1.689 121.819 119.950 0.300 0.000 2.120 114 F HA -0.216 4.311 4.527 0.001 0.000 0.300 114 F C 1.659 177.539 175.800 0.132 0.000 1.095 114 F CA 1.939 60.058 58.000 0.199 0.000 1.249 114 F CB 0.095 39.219 39.000 0.206 0.000 0.995 114 F HN 0.510 nan 8.300 nan 0.000 0.480 115 E N 0.442 120.584 120.200 -0.098 0.000 2.209 115 E HA -0.249 4.102 4.350 0.001 0.000 0.196 115 E C 2.067 178.587 176.600 -0.134 0.000 0.993 115 E CA 1.481 57.782 56.400 -0.166 0.000 0.819 115 E CB -0.343 29.397 29.700 0.067 0.000 0.745 115 E HN 0.695 nan 8.360 nan 0.000 0.477 116 E N -0.142 120.028 120.200 -0.050 0.000 2.046 116 E HA -0.146 4.204 4.350 0.001 0.000 0.190 116 E C 1.896 178.423 176.600 -0.121 0.000 0.982 116 E CA 0.537 56.932 56.400 -0.009 0.000 0.800 116 E CB -0.003 29.765 29.700 0.113 0.000 0.756 116 E HN 0.197 nan 8.360 nan 0.000 0.449 117 L N 1.667 122.686 121.223 -0.340 0.000 2.093 117 L HA -0.125 4.216 4.340 0.001 0.000 0.208 117 L C 2.259 178.979 176.870 -0.250 0.000 1.085 117 L CA 1.926 56.463 54.840 -0.504 0.000 0.755 117 L CB -0.367 41.036 42.059 -1.094 0.000 0.904 117 L HN 0.207 nan 8.230 nan 0.000 0.435 118 E N -0.591 119.393 120.200 -0.359 0.000 2.077 118 E HA -0.265 4.086 4.350 0.001 0.000 0.193 118 E C 2.306 178.945 176.600 0.065 0.000 0.989 118 E CA 1.136 57.439 56.400 -0.162 0.000 0.800 118 E CB -0.098 29.390 29.700 -0.354 0.000 0.746 118 E HN 0.466 nan 8.360 nan 0.000 0.452 119 R N 0.301 120.822 120.500 0.035 0.000 2.081 119 R HA -0.108 4.232 4.340 0.001 0.000 0.235 119 R C 2.469 178.823 176.300 0.090 0.000 1.131 119 R CA 1.695 57.862 56.100 0.112 0.000 0.960 119 R CB -0.108 30.235 30.300 0.071 0.000 0.856 119 R HN 0.123 nan 8.270 nan 0.000 0.436 120 K N -0.572 119.856 120.400 0.046 0.000 2.148 120 K HA -0.182 4.138 4.320 0.001 0.000 0.204 120 K C 1.886 178.531 176.600 0.075 0.000 1.050 120 K CA 1.158 57.495 56.287 0.083 0.000 0.942 120 K CB -0.178 32.368 32.500 0.077 0.000 0.724 120 K HN 0.189 nan 8.250 nan 0.000 0.446 121 Y N -0.022 120.171 120.300 -0.179 0.000 2.114 121 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 121 Y C 1.585 177.056 175.900 -0.715 0.000 1.143 121 Y CA 1.590 59.267 58.100 -0.704 0.000 1.135 121 Y CB -0.356 37.209 38.460 -1.491 0.000 0.980 121 Y HN 0.064 nan 8.280 nan 0.000 0.499 122 W N 0.788 121.911 121.300 -0.296 0.000 2.519 122 W HA -0.015 4.646 4.660 0.001 0.000 0.266 122 W C 2.504 178.837 176.519 -0.311 0.000 1.253 122 W CA 1.061 58.208 57.345 -0.331 0.000 1.274 122 W CB -0.085 29.342 29.460 -0.055 0.000 1.114 122 W HN -0.039 nan 8.180 nan 0.000 0.596 123 K N 0.193 120.574 120.400 -0.032 0.000 2.228 123 K HA -0.070 4.250 4.320 0.001 0.000 0.202 123 K C 0.999 177.512 176.600 -0.144 0.000 1.051 123 K CA 1.067 57.347 56.287 -0.012 0.000 0.960 123 K CB -0.029 32.513 32.500 0.070 0.000 0.743 123 K HN 0.063 nan 8.250 nan 0.000 0.458 124 N N 0.733 119.255 118.700 -0.298 0.000 2.159 124 N HA 0.027 4.768 4.740 0.001 0.000 0.217 124 N C 1.365 176.498 175.510 -0.628 0.000 1.223 124 N CA 0.079 52.955 53.050 -0.289 0.000 0.896 124 N CB 0.668 39.181 38.487 0.043 0.000 1.064 124 N HN 0.230 nan 8.380 nan 0.000 0.518 125 L N -0.362 120.316 121.223 -0.909 0.000 2.275 125 L HA 0.058 4.398 4.340 0.001 0.000 0.215 125 L C 1.925 178.352 176.870 -0.739 0.000 1.119 125 L CA 1.450 55.695 54.840 -0.991 0.000 0.790 125 L CB -1.066 40.150 42.059 -1.405 0.000 0.919 125 L HN -0.055 nan 8.230 nan 0.000 0.443 126 T N -3.048 111.008 114.554 -0.830 0.000 3.100 126 T HA 0.210 4.560 4.350 0.001 0.000 0.253 126 T C 0.396 174.852 174.700 -0.406 0.000 1.118 126 T CA -0.255 61.492 62.100 -0.588 0.000 1.058 126 T CB -0.606 67.957 68.868 -0.508 0.000 0.953 126 T HN 0.303 nan 8.240 nan 0.000 0.515 127 F N 1.286 121.150 119.950 -0.143 0.000 2.470 127 F HA 0.508 5.036 4.527 0.001 0.000 0.329 127 F C 0.770 176.517 175.800 -0.087 0.000 1.072 127 F CA -1.353 56.593 58.000 -0.091 0.000 0.989 127 F CB 0.753 39.707 39.000 -0.076 0.000 1.193 127 F HN -0.071 nan 8.300 nan 0.000 0.481 128 N N 1.501 120.293 118.700 0.152 0.000 2.671 128 N HA -0.136 4.604 4.740 0.001 0.000 0.261 128 N C -2.758 172.818 175.510 0.110 0.000 1.053 128 N CA -0.326 52.768 53.050 0.072 0.000 0.732 128 N CB -0.869 37.626 38.487 0.014 0.000 0.887 128 N HN 0.128 nan 8.380 nan 0.000 0.546 129 P HA 0.075 nan 4.420 nan 0.000 0.256 129 P C -2.237 175.169 177.300 0.176 0.000 1.173 129 P CA -0.407 62.746 63.100 0.090 0.000 0.768 129 P CB 0.224 31.972 31.700 0.080 0.000 0.758 130 P HA 0.304 nan 4.420 nan 0.000 0.279 130 P C -0.381 176.923 177.300 0.006 0.000 1.282 130 P CA -0.272 62.862 63.100 0.057 0.000 0.788 130 P CB 1.082 32.782 31.700 0.000 0.000 1.139 131 I N -0.090 120.456 120.570 -0.040 0.000 2.436 131 I HA 0.251 4.422 4.170 0.001 0.000 0.289 131 I C -0.557 175.794 176.117 0.391 0.000 1.010 131 I CA -0.864 60.505 61.300 0.116 0.000 1.098 131 I CB 1.334 39.342 38.000 0.014 0.000 1.266 131 I HN 0.240 nan 8.210 nan 0.000 0.434 132 Y N 4.675 125.119 120.300 0.240 0.000 2.331 132 Y HA 0.523 5.074 4.550 0.001 0.000 0.338 132 Y C 0.595 176.591 175.900 0.160 0.000 0.976 132 Y CA -1.946 56.305 58.100 0.252 0.000 1.137 132 Y CB 1.877 40.433 38.460 0.159 0.000 1.172 132 Y HN 0.588 nan 8.280 nan 0.000 0.478 133 G N 4.998 113.911 108.800 0.188 0.000 3.343 133 G HA2 0.483 4.443 3.960 0.001 0.000 0.264 133 G HA3 0.483 4.443 3.960 0.001 0.000 0.264 133 G C -0.321 174.415 174.900 -0.273 0.000 0.884 133 G CA 0.019 44.983 45.100 -0.227 0.000 1.916 133 G HN 0.769 nan 8.290 nan 0.000 0.618 134 A N 1.490 124.068 122.820 -0.403 0.000 2.306 134 A HA 0.651 4.971 4.320 0.001 0.000 0.330 134 A C 0.463 177.646 177.584 -0.670 0.000 1.146 134 A CA -0.466 51.175 52.037 -0.660 0.000 0.827 134 A CB 0.662 19.242 19.000 -0.700 0.000 1.178 134 A HN 0.488 nan 8.150 nan 0.000 0.490 135 D N -0.239 119.505 120.400 -1.093 0.000 2.746 135 D HA -0.124 4.517 4.640 0.001 0.000 0.236 135 D C -0.406 175.180 176.300 -1.191 0.000 1.129 135 D CA 1.075 54.283 54.000 -1.319 0.000 0.691 135 D CB -1.898 38.413 40.800 -0.814 0.000 1.077 135 D HN 0.303 nan 8.370 nan 0.000 0.432 136 V N 1.370 120.779 119.914 -0.841 0.000 2.389 136 V HA 0.084 4.205 4.120 0.001 0.000 0.264 136 V C 0.964 176.859 176.094 -0.332 0.000 1.049 136 V CA -0.768 61.267 62.300 -0.443 0.000 0.932 136 V CB 1.086 32.800 31.823 -0.181 0.000 1.011 136 V HN 0.149 nan 8.190 nan 0.000 0.475 137 N N 4.438 123.011 118.700 -0.211 0.000 2.411 137 N HA 0.369 5.109 4.740 0.001 0.000 0.265 137 N C 0.434 175.962 175.510 0.030 0.000 1.266 137 N CA 1.080 54.141 53.050 0.019 0.000 0.889 137 N CB 1.243 39.758 38.487 0.046 0.000 1.069 137 N HN 1.028 nan 8.380 nan 0.000 0.476 138 G N 0.015 108.862 108.800 0.078 0.000 2.356 138 G HA2 0.186 4.146 3.960 0.001 0.000 0.300 138 G HA3 0.186 4.146 3.960 0.001 0.000 0.300 138 G C -1.447 173.514 174.900 0.102 0.000 1.331 138 G CA -0.673 44.471 45.100 0.074 0.000 0.905 138 G HN 0.513 nan 8.290 nan 0.000 0.587 139 T N -1.013 113.608 114.554 0.112 0.000 2.903 139 T HA 0.637 4.987 4.350 0.001 0.000 0.299 139 T C 0.259 175.054 174.700 0.159 0.000 1.093 139 T CA -0.565 61.641 62.100 0.177 0.000 1.002 139 T CB 1.480 70.444 68.868 0.160 0.000 1.127 139 T HN 0.680 nan 8.240 nan 0.000 0.488 140 L N 2.328 123.663 121.223 0.187 0.000 2.808 140 L HA 0.392 4.733 4.340 0.001 0.000 0.246 140 L C -0.409 176.504 176.870 0.071 0.000 1.153 140 L CA -0.426 54.430 54.840 0.026 0.000 0.956 140 L CB 0.125 42.024 42.059 -0.265 0.000 1.270 140 L HN 0.608 nan 8.230 nan 0.000 0.528 141 Y N 1.574 121.920 120.300 0.076 0.000 2.411 141 Y HA 0.053 4.603 4.550 0.001 0.000 0.333 141 Y C 0.994 176.842 175.900 -0.087 0.000 1.186 141 Y CA -0.194 57.917 58.100 0.020 0.000 1.381 141 Y CB 0.346 38.837 38.460 0.051 0.000 1.273 141 Y HN 0.070 nan 8.280 nan 0.000 0.546 142 E N 1.465 121.622 120.200 -0.072 0.000 2.383 142 E HA 0.128 4.479 4.350 0.001 0.000 0.264 142 E C 1.117 177.590 176.600 -0.211 0.000 1.050 142 E CA 0.228 56.500 56.400 -0.214 0.000 0.896 142 E CB 0.698 30.130 29.700 -0.448 0.000 0.982 142 E HN 0.758 nan 8.360 nan 0.000 0.424 143 K N 2.045 122.371 120.400 -0.123 0.000 2.218 143 K HA -0.207 4.114 4.320 0.001 0.000 0.205 143 K C 1.532 178.121 176.600 -0.019 0.000 1.046 143 K CA 2.332 58.595 56.287 -0.040 0.000 0.933 143 K CB -1.089 31.417 32.500 0.009 0.000 0.728 143 K HN 0.732 nan 8.250 nan 0.000 0.454 144 H N -1.768 117.329 119.070 0.045 0.000 2.539 144 H HA 0.336 4.892 4.556 0.001 0.000 0.267 144 H C 0.222 175.593 175.328 0.072 0.000 0.982 144 H CA -0.009 56.065 56.048 0.043 0.000 1.146 144 H CB -0.524 29.253 29.762 0.026 0.000 1.382 144 H HN 0.068 nan 8.280 nan 0.000 0.577 145 V N 2.481 122.391 119.914 -0.006 0.000 2.387 145 V HA -0.012 4.109 4.120 0.001 0.000 0.260 145 V C 0.336 176.557 176.094 0.211 0.000 1.054 145 V CA 0.074 62.477 62.300 0.172 0.000 0.967 145 V CB 0.905 32.833 31.823 0.175 0.000 1.036 145 V HN 0.461 nan 8.190 nan 0.000 0.481 146 D N 2.885 123.421 120.400 0.227 0.000 2.348 146 D HA 0.045 4.685 4.640 0.001 0.000 0.211 146 D C 0.513 176.899 176.300 0.144 0.000 0.998 146 D CA 0.471 54.557 54.000 0.144 0.000 0.873 146 D CB 0.555 41.426 40.800 0.119 0.000 0.925 146 D HN 0.622 nan 8.370 nan 0.000 0.524 147 E N -0.457 119.918 120.200 0.293 0.000 2.156 147 E HA 0.226 4.576 4.350 0.001 0.000 0.279 147 E C -0.539 176.206 176.600 0.242 0.000 0.965 147 E CA -0.660 55.861 56.400 0.202 0.000 0.789 147 E CB 0.580 30.417 29.700 0.228 0.000 1.098 147 E HN -0.049 nan 8.360 nan 0.000 0.397 148 W N 1.526 122.567 121.300 -0.433 0.000 5.770 148 W HA -0.252 4.408 4.660 0.001 0.000 0.389 148 W C -0.042 176.318 176.519 -0.265 0.000 1.469 148 W CA 0.309 57.332 57.345 -0.537 0.000 0.975 148 W CB -1.432 27.481 29.460 -0.912 0.000 2.622 148 W HN 0.455 nan 8.180 nan 0.000 1.500 149 N N 1.584 120.131 118.700 -0.253 0.000 2.415 149 N HA 0.180 4.920 4.740 0.001 0.000 0.246 149 N C 1.154 176.259 175.510 -0.674 0.000 1.078 149 N CA 0.024 52.726 53.050 -0.581 0.000 0.942 149 N CB 0.274 38.560 38.487 -0.336 0.000 1.140 149 N HN 0.246 nan 8.380 nan 0.000 0.501 150 I N 2.144 122.248 120.570 -0.776 0.000 2.423 150 I HA -0.191 3.980 4.170 0.001 0.000 0.254 150 I C 2.077 177.995 176.117 -0.332 0.000 1.151 150 I CA 1.032 62.084 61.300 -0.413 0.000 1.421 150 I CB -0.032 37.911 38.000 -0.095 0.000 1.079 150 I HN 0.583 nan 8.210 nan 0.000 0.431 151 G N 1.293 109.883 108.800 -0.351 0.000 2.534 151 G HA2 -0.135 3.825 3.960 0.001 0.000 0.217 151 G HA3 -0.135 3.825 3.960 0.001 0.000 0.217 151 G C 0.921 175.692 174.900 -0.216 0.000 1.128 151 G CA 0.052 45.021 45.100 -0.217 0.000 0.784 151 G HN 0.518 nan 8.290 nan 0.000 0.542 152 R N -0.332 119.997 120.500 -0.285 0.000 2.924 152 R HA 0.320 4.660 4.340 0.001 0.000 0.233 152 R C 0.087 176.189 176.300 -0.331 0.000 1.685 152 R CA -0.417 55.535 56.100 -0.246 0.000 1.462 152 R CB -0.667 29.532 30.300 -0.170 0.000 1.542 152 R HN 0.103 nan 8.270 nan 0.000 0.667 153 L N 0.406 121.358 121.223 -0.451 0.000 2.291 153 L HA -0.012 4.328 4.340 0.001 0.000 0.214 153 L C 0.230 176.838 176.870 -0.436 0.000 1.120 153 L CA 0.147 54.571 54.840 -0.694 0.000 0.799 153 L CB -0.082 41.305 42.059 -1.121 0.000 0.925 153 L HN 0.419 nan 8.230 nan 0.000 0.446 154 R N 0.205 120.547 120.500 -0.264 0.000 2.958 154 R HA -0.104 4.237 4.340 0.001 0.000 0.277 154 R C 0.034 176.271 176.300 -0.105 0.000 0.940 154 R CA 0.621 56.634 56.100 -0.145 0.000 0.664 154 R CB -3.141 27.090 30.300 -0.114 0.000 1.551 154 R HN 0.700 nan 8.270 nan 0.000 0.455 155 T N -2.886 111.619 114.554 -0.082 0.000 2.888 155 T HA 0.747 5.098 4.350 0.001 0.000 0.288 155 T C 1.615 176.338 174.700 0.038 0.000 1.063 155 T CA -0.689 61.400 62.100 -0.019 0.000 1.010 155 T CB 1.649 70.522 68.868 0.007 0.000 1.214 155 T HN 0.670 nan 8.240 nan 0.000 0.533 156 I N -0.487 120.133 120.570 0.084 0.000 3.083 156 I HA 0.094 4.264 4.170 0.001 0.000 0.273 156 I C 1.828 178.147 176.117 0.336 0.000 1.297 156 I CA 0.743 62.174 61.300 0.217 0.000 1.452 156 I CB -0.499 37.638 38.000 0.228 0.000 1.078 156 I HN 0.435 nan 8.210 nan 0.000 0.484 157 L N 2.096 123.415 121.223 0.160 0.000 2.191 157 L HA -0.172 4.169 4.340 0.001 0.000 0.212 157 L C 1.725 178.684 176.870 0.148 0.000 1.103 157 L CA 1.785 56.704 54.840 0.130 0.000 0.769 157 L CB -0.945 41.056 42.059 -0.097 0.000 0.908 157 L HN 0.226 nan 8.230 nan 0.000 0.438 158 D N -0.572 119.876 120.400 0.080 0.000 2.265 158 D HA -0.206 4.435 4.640 0.001 0.000 0.208 158 D C 2.294 178.617 176.300 0.039 0.000 0.977 158 D CA 1.051 55.072 54.000 0.036 0.000 0.871 158 D CB -0.185 40.617 40.800 0.004 0.000 0.925 158 D HN 0.381 nan 8.370 nan 0.000 0.485 159 L N 0.134 121.392 121.223 0.058 0.000 2.079 159 L HA -0.184 4.157 4.340 0.001 0.000 0.210 159 L C 2.424 179.255 176.870 -0.064 0.000 1.081 159 L CA 0.601 55.405 54.840 -0.060 0.000 0.752 159 L CB -0.437 41.478 42.059 -0.241 0.000 0.896 159 L HN -0.010 nan 8.230 nan 0.000 0.433 160 V N -0.467 119.472 119.914 0.041 0.000 2.287 160 V HA -0.321 3.800 4.120 0.001 0.000 0.248 160 V C 2.636 178.751 176.094 0.035 0.000 1.053 160 V CA 2.226 64.571 62.300 0.075 0.000 1.027 160 V CB -0.444 31.478 31.823 0.166 0.000 0.646 160 V HN 0.458 nan 8.190 nan 0.000 0.447 161 E N -0.631 119.584 120.200 0.024 0.000 2.051 161 E HA -0.154 4.197 4.350 0.001 0.000 0.189 161 E C 2.279 178.876 176.600 -0.005 0.000 0.979 161 E CA 1.321 57.725 56.400 0.007 0.000 0.803 161 E CB -0.112 29.587 29.700 -0.002 0.000 0.761 161 E HN 0.734 nan 8.360 nan 0.000 0.451 162 K N -0.267 120.125 120.400 -0.013 0.000 1.984 162 K HA -0.083 4.237 4.320 0.001 0.000 0.209 162 K C 2.750 179.332 176.600 -0.031 0.000 1.046 162 K CA 1.795 58.069 56.287 -0.022 0.000 0.934 162 K CB -0.302 32.184 32.500 -0.024 0.000 0.717 162 K HN 0.368 nan 8.250 nan 0.000 0.438 163 E N 0.635 120.807 120.200 -0.047 0.000 2.076 163 E HA -0.052 4.299 4.350 0.001 0.000 0.190 163 E C 1.725 178.301 176.600 -0.039 0.000 0.979 163 E CA 1.565 57.930 56.400 -0.059 0.000 0.807 163 E CB -0.327 29.314 29.700 -0.099 0.000 0.761 163 E HN 0.240 nan 8.360 nan 0.000 0.454 164 S N -1.357 114.327 115.700 -0.027 0.000 2.539 164 S HA 0.441 4.911 4.470 0.001 0.000 0.221 164 S C 1.592 176.197 174.600 0.008 0.000 0.987 164 S CA 0.271 58.468 58.200 -0.004 0.000 0.929 164 S CB 0.871 64.077 63.200 0.011 0.000 0.832 164 S HN 1.245 nan 8.310 nan 0.000 0.492 165 G N 2.303 111.105 108.800 0.003 0.000 2.225 165 G HA2 -0.227 3.733 3.960 0.001 0.000 0.267 165 G HA3 -0.227 3.733 3.960 0.001 0.000 0.267 165 G C -0.069 174.840 174.900 0.016 0.000 1.024 165 G CA 0.029 45.133 45.100 0.007 0.000 0.784 165 G HN 0.452 nan 8.290 nan 0.000 0.507 166 I N 0.716 121.300 120.570 0.024 0.000 2.359 166 I HA 0.422 4.592 4.170 0.001 0.000 0.294 166 I C 0.431 176.562 176.117 0.024 0.000 0.987 166 I CA -0.204 61.115 61.300 0.032 0.000 1.225 166 I CB 1.492 39.522 38.000 0.051 0.000 1.366 166 I HN -0.041 nan 8.210 nan 0.000 0.466 167 T N 7.279 121.844 114.554 0.020 0.000 2.779 167 T HA 0.617 4.968 4.350 0.001 0.000 0.280 167 T C 0.120 174.826 174.700 0.010 0.000 0.987 167 T CA -0.283 61.822 62.100 0.009 0.000 0.966 167 T CB 1.084 69.956 68.868 0.007 0.000 0.933 167 T HN 0.282 nan 8.240 nan 0.000 0.442 168 I N 3.201 123.767 120.570 -0.007 0.000 2.464 168 I HA 0.263 4.433 4.170 0.001 0.000 0.277 168 I C 0.457 176.535 176.117 -0.064 0.000 1.040 168 I CA -0.715 60.575 61.300 -0.016 0.000 1.153 168 I CB 1.181 39.176 38.000 -0.008 0.000 1.274 168 I HN 0.525 nan 8.210 nan 0.000 0.469 169 E N 4.181 124.357 120.200 -0.039 0.000 2.529 169 E HA 0.103 4.454 4.350 0.001 0.000 0.259 169 E C 1.233 177.613 176.600 -0.366 0.000 0.966 169 E CA 1.095 57.456 56.400 -0.065 0.000 0.937 169 E CB 0.535 30.300 29.700 0.108 0.000 0.923 169 E HN 0.929 nan 8.360 nan 0.000 0.468 170 G N 1.801 110.181 108.800 -0.700 0.000 2.267 170 G HA2 -0.336 3.624 3.960 0.001 0.000 0.257 170 G HA3 -0.336 3.624 3.960 0.001 0.000 0.257 170 G C 0.878 175.461 174.900 -0.529 0.000 0.998 170 G CA 0.420 44.747 45.100 -1.288 0.000 0.620 170 G HN 0.429 nan 8.290 nan 0.000 0.529 171 V N 1.470 121.198 119.914 -0.310 0.000 2.484 171 V HA 0.110 4.230 4.120 0.001 0.000 0.236 171 V C 1.867 177.875 176.094 -0.143 0.000 1.062 171 V CA 2.045 64.238 62.300 -0.178 0.000 1.081 171 V CB -0.152 31.601 31.823 -0.118 0.000 0.751 171 V HN 0.665 nan 8.190 nan 0.000 0.484 172 N N 1.027 119.656 118.700 -0.117 0.000 2.273 172 N HA 0.062 4.802 4.740 0.001 0.000 0.231 172 N C 0.059 175.513 175.510 -0.094 0.000 1.134 172 N CA 0.401 53.395 53.050 -0.094 0.000 0.856 172 N CB 0.037 38.490 38.487 -0.057 0.000 1.068 172 N HN 0.603 nan 8.380 nan 0.000 0.510 173 T N -3.483 110.999 114.554 -0.120 0.000 2.896 173 T HA 0.605 4.955 4.350 0.001 0.000 0.297 173 T C -3.367 171.270 174.700 -0.105 0.000 1.108 173 T CA -1.945 60.101 62.100 -0.090 0.000 1.004 173 T CB 2.711 71.551 68.868 -0.047 0.000 1.159 173 T HN -0.163 nan 8.240 nan 0.000 0.499 174 P HA 0.407 nan 4.420 nan 0.000 0.278 174 P C -1.498 175.909 177.300 0.179 0.000 1.238 174 P CA -0.423 62.703 63.100 0.043 0.000 0.794 174 P CB 0.298 32.035 31.700 0.062 0.000 0.955 175 Y N 0.695 120.997 120.300 0.003 0.000 2.499 175 Y HA 0.476 5.026 4.550 0.001 0.000 0.347 175 Y C 0.282 176.097 175.900 -0.141 0.000 0.987 175 Y CA -1.332 56.691 58.100 -0.129 0.000 1.044 175 Y CB 1.581 39.913 38.460 -0.214 0.000 1.245 175 Y HN 0.169 nan 8.280 nan 0.000 0.461 176 L N 3.172 124.280 121.223 -0.193 0.000 2.334 176 L HA 0.537 4.878 4.340 0.001 0.000 0.272 176 L C -1.463 175.009 176.870 -0.664 0.000 1.020 176 L CA -0.988 53.680 54.840 -0.286 0.000 0.812 176 L CB 1.548 43.460 42.059 -0.245 0.000 1.264 176 L HN 0.482 nan 8.230 nan 0.000 0.439 177 Y N 1.130 121.145 120.300 -0.475 0.000 2.331 177 Y HA 0.419 4.970 4.550 0.001 0.000 0.326 177 Y C -0.829 174.720 175.900 -0.585 0.000 1.020 177 Y CA -0.469 57.364 58.100 -0.444 0.000 1.136 177 Y CB 1.410 39.695 38.460 -0.291 0.000 1.157 177 Y HN 0.247 nan 8.280 nan 0.000 0.444 178 F N 2.277 122.151 119.950 -0.127 0.000 2.334 178 F HA 0.600 5.128 4.527 0.001 0.000 0.367 178 F C 0.930 176.838 175.800 0.179 0.000 1.115 178 F CA -0.773 57.118 58.000 -0.180 0.000 1.116 178 F CB 1.123 39.772 39.000 -0.585 0.000 1.230 178 F HN 0.585 nan 8.300 nan 0.000 0.484 179 G N 3.895 112.929 108.800 0.389 0.000 2.477 179 G HA2 0.681 4.641 3.960 0.001 0.000 0.304 179 G HA3 0.681 4.641 3.960 0.001 0.000 0.304 179 G C -0.661 174.571 174.900 0.553 0.000 1.175 179 G CA -0.805 44.543 45.100 0.412 0.000 0.907 179 G HN 0.639 nan 8.290 nan 0.000 0.509 180 M N -0.091 119.742 119.600 0.390 0.000 2.745 180 M HA 0.531 5.011 4.480 0.001 0.000 0.290 180 M C -0.368 176.102 176.300 0.283 0.000 1.262 180 M CA -1.227 54.279 55.300 0.343 0.000 0.795 180 M CB 2.097 34.817 32.600 0.200 0.000 1.758 180 M HN 0.627 nan 8.290 nan 0.000 0.461 181 W N 2.565 123.965 121.300 0.166 0.000 2.343 181 W HA 0.041 4.701 4.660 0.001 0.000 0.337 181 W C 0.069 176.656 176.519 0.112 0.000 1.320 181 W CA 0.890 58.325 57.345 0.150 0.000 1.290 181 W CB 0.469 30.015 29.460 0.144 0.000 1.206 181 W HN 1.012 nan 8.180 nan 0.000 0.565 182 K N 2.052 122.023 120.400 -0.715 0.000 3.512 182 K HA -0.215 4.106 4.320 0.001 0.000 0.309 182 K C 0.324 176.685 176.600 -0.398 0.000 1.350 182 K CA 1.319 57.014 56.287 -0.987 0.000 0.960 182 K CB -1.620 29.965 32.500 -1.524 0.000 1.290 182 K HN 0.682 nan 8.250 nan 0.000 0.454 183 T N -1.055 113.337 114.554 -0.269 0.000 2.901 183 T HA 0.481 4.832 4.350 0.001 0.000 0.301 183 T C 0.142 174.655 174.700 -0.312 0.000 1.012 183 T CA -0.364 61.533 62.100 -0.338 0.000 1.135 183 T CB 1.735 70.249 68.868 -0.590 0.000 0.936 183 T HN 0.132 nan 8.240 nan 0.000 0.539 184 S N 1.645 117.213 115.700 -0.219 0.000 2.548 184 S HA 0.705 5.175 4.470 0.001 0.000 0.286 184 S C -0.810 173.834 174.600 0.074 0.000 1.098 184 S CA -1.005 57.128 58.200 -0.111 0.000 0.930 184 S CB 0.892 64.049 63.200 -0.070 0.000 1.070 184 S HN 0.781 nan 8.310 nan 0.000 0.480 185 F N 0.519 120.409 119.950 -0.100 0.000 2.467 185 F HA 0.894 5.422 4.527 0.001 0.000 0.336 185 F C 0.203 175.977 175.800 -0.044 0.000 1.123 185 F CA -1.310 56.665 58.000 -0.042 0.000 0.964 185 F CB 0.456 39.423 39.000 -0.056 0.000 1.136 185 F HN 0.616 nan 8.300 nan 0.000 0.447 186 A N 3.156 126.040 122.820 0.106 0.000 2.386 186 A HA 0.209 4.530 4.320 0.001 0.000 0.246 186 A C -0.727 176.978 177.584 0.202 0.000 1.089 186 A CA -0.566 51.524 52.037 0.087 0.000 0.790 186 A CB 0.202 19.279 19.000 0.129 0.000 1.042 186 A HN 0.898 nan 8.150 nan 0.000 0.497 187 W N 2.215 123.622 121.300 0.178 0.000 2.417 187 W HA 0.356 5.016 4.660 0.001 0.000 0.332 187 W C 0.900 177.569 176.519 0.249 0.000 1.413 187 W CA 1.493 58.937 57.345 0.165 0.000 1.299 187 W CB 0.225 29.717 29.460 0.054 0.000 1.304 187 W HN 0.785 nan 8.180 nan 0.000 0.565 188 H N 0.474 119.755 119.070 0.351 0.000 3.037 188 H HA 0.407 4.963 4.556 0.001 0.000 0.336 188 H C -0.720 174.458 175.328 -0.249 0.000 1.323 188 H CA -0.876 55.242 56.048 0.117 0.000 1.159 188 H CB 0.730 30.494 29.762 0.004 0.000 1.882 188 H HN 0.261 nan 8.280 nan 0.000 0.535 189 T N -0.455 113.822 114.554 -0.460 0.000 2.936 189 T HA 0.327 4.677 4.350 0.001 0.000 0.282 189 T C 0.117 174.831 174.700 0.024 0.000 1.003 189 T CA -0.940 60.923 62.100 -0.394 0.000 1.005 189 T CB 1.769 70.341 68.868 -0.495 0.000 1.097 189 T HN 0.525 nan 8.240 nan 0.000 0.532 190 E N 1.335 121.583 120.200 0.080 0.000 2.408 190 E HA 0.124 4.474 4.350 0.001 0.000 0.259 190 E C -0.058 176.601 176.600 0.097 0.000 1.110 190 E CA -0.319 56.160 56.400 0.132 0.000 0.929 190 E CB 0.290 30.023 29.700 0.055 0.000 0.971 190 E HN 0.621 nan 8.360 nan 0.000 0.438 191 D N 2.235 122.686 120.400 0.086 0.000 2.571 191 D HA -0.115 4.525 4.640 0.001 0.000 0.231 191 D C 1.012 177.379 176.300 0.111 0.000 1.133 191 D CA 0.616 54.668 54.000 0.087 0.000 0.862 191 D CB 0.343 41.178 40.800 0.059 0.000 1.179 191 D HN 0.281 nan 8.370 nan 0.000 0.474 192 M N 1.177 120.879 119.600 0.170 0.000 2.703 192 M HA -0.259 4.222 4.480 0.001 0.000 0.186 192 M C -0.213 176.324 176.300 0.395 0.000 0.582 192 M CA 0.681 56.152 55.300 0.284 0.000 0.578 192 M CB -1.969 30.860 32.600 0.383 0.000 2.115 192 M HN 0.501 nan 8.290 nan 0.000 0.611 193 D N -0.314 120.239 120.400 0.254 0.000 2.737 193 D HA -0.193 4.447 4.640 0.001 0.000 0.233 193 D C 0.350 176.780 176.300 0.216 0.000 1.155 193 D CA 0.825 54.964 54.000 0.233 0.000 0.667 193 D CB -1.159 39.826 40.800 0.309 0.000 1.060 193 D HN 0.531 nan 8.370 nan 0.000 0.427 194 L N -0.725 120.521 121.223 0.038 0.000 2.470 194 L HA 0.140 4.480 4.340 0.001 0.000 0.243 194 L C 1.151 177.812 176.870 -0.348 0.000 1.227 194 L CA -0.278 54.349 54.840 -0.353 0.000 0.824 194 L CB 0.181 41.929 42.059 -0.519 0.000 1.175 194 L HN -0.042 nan 8.230 nan 0.000 0.503 195 Y N -0.623 119.256 120.300 -0.702 0.000 2.314 195 Y HA 0.296 4.846 4.550 0.001 0.000 0.334 195 Y C 0.628 176.133 175.900 -0.659 0.000 1.266 195 Y CA -0.441 57.142 58.100 -0.861 0.000 1.391 195 Y CB 0.965 38.333 38.460 -1.820 0.000 1.306 195 Y HN 0.499 nan 8.280 nan 0.000 0.558 196 S N 1.803 117.364 115.700 -0.231 0.000 2.599 196 S HA 0.760 5.230 4.470 0.001 0.000 0.294 196 S C -1.137 173.603 174.600 0.232 0.000 1.094 196 S CA -0.910 57.297 58.200 0.013 0.000 0.931 196 S CB 1.992 65.224 63.200 0.052 0.000 1.093 196 S HN 0.663 nan 8.310 nan 0.000 0.488 197 I N 1.633 122.379 120.570 0.294 0.000 2.569 197 I HA 0.550 4.721 4.170 0.001 0.000 0.296 197 I C -1.409 174.861 176.117 0.255 0.000 1.028 197 I CA -0.624 60.843 61.300 0.278 0.000 1.082 197 I CB 1.683 39.771 38.000 0.147 0.000 1.264 197 I HN 0.834 nan 8.210 nan 0.000 0.429 198 N N 6.360 125.243 118.700 0.305 0.000 2.480 198 N HA 0.204 4.945 4.740 0.001 0.000 0.289 198 N C -2.193 173.475 175.510 0.264 0.000 1.073 198 N CA -0.330 52.872 53.050 0.254 0.000 0.885 198 N CB 1.746 40.393 38.487 0.267 0.000 1.421 198 N HN 0.563 nan 8.380 nan 0.000 0.503 199 Y N 3.812 124.116 120.300 0.007 0.000 2.331 199 Y HA 0.454 5.005 4.550 0.001 0.000 0.338 199 Y C -0.831 174.859 175.900 -0.351 0.000 0.992 199 Y CA -0.924 56.966 58.100 -0.350 0.000 1.121 199 Y CB 0.974 39.112 38.460 -0.538 0.000 1.184 199 Y HN 0.452 nan 8.280 nan 0.000 0.469 200 L N 7.270 127.990 121.223 -0.838 0.000 2.312 200 L HA 0.225 4.566 4.340 0.001 0.000 0.287 200 L C 0.883 177.128 176.870 -1.042 0.000 1.091 200 L CA 0.412 54.819 54.840 -0.722 0.000 0.846 200 L CB -0.200 41.576 42.059 -0.472 0.000 1.219 200 L HN 0.811 nan 8.230 nan 0.000 0.439 201 H N 5.226 123.849 119.070 -0.745 0.000 2.389 201 H HA 0.026 4.582 4.556 0.001 0.000 0.299 201 H C -0.129 174.888 175.328 -0.518 0.000 1.081 201 H CA 1.791 57.509 56.048 -0.551 0.000 1.345 201 H CB 0.183 29.677 29.762 -0.448 0.000 1.393 201 H HN 0.618 nan 8.280 nan 0.000 0.520 202 F N -3.090 116.607 119.950 -0.422 0.000 2.858 202 F HA 0.499 5.027 4.527 0.001 0.000 0.319 202 F C 0.248 175.888 175.800 -0.267 0.000 1.166 202 F CA -0.439 57.355 58.000 -0.343 0.000 0.899 202 F CB 0.734 39.490 39.000 -0.407 0.000 1.332 202 F HN 0.272 nan 8.300 nan 0.000 0.461 203 G N 0.700 109.588 108.800 0.147 0.000 2.582 203 G HA2 0.148 4.108 3.960 0.001 0.000 0.222 203 G HA3 0.148 4.108 3.960 0.001 0.000 0.222 203 G C -1.242 173.667 174.900 0.015 0.000 1.311 203 G CA -0.497 44.659 45.100 0.094 0.000 0.915 203 G HN 0.886 nan 8.290 nan 0.000 0.528 204 E N 1.105 121.333 120.200 0.047 0.000 2.392 204 E HA 0.429 4.780 4.350 0.001 0.000 0.259 204 E C -1.904 174.653 176.600 -0.072 0.000 1.108 204 E CA -1.200 55.236 56.400 0.060 0.000 0.916 204 E CB 0.179 29.994 29.700 0.192 0.000 0.989 204 E HN 0.297 nan 8.360 nan 0.000 0.432 205 P HA 0.103 nan 4.420 nan 0.000 0.273 205 P C -0.515 176.516 177.300 -0.447 0.000 1.250 205 P CA -0.020 62.836 63.100 -0.406 0.000 0.793 205 P CB 0.528 31.844 31.700 -0.640 0.000 1.011 206 K N 0.759 120.955 120.400 -0.339 0.000 2.376 206 K HA 0.471 4.792 4.320 0.001 0.000 0.257 206 K C -0.981 175.482 176.600 -0.228 0.000 0.939 206 K CA -0.372 55.765 56.287 -0.250 0.000 0.809 206 K CB 0.832 33.254 32.500 -0.131 0.000 1.121 206 K HN 0.315 nan 8.250 nan 0.000 0.425 207 S N 2.743 118.177 115.700 -0.444 0.000 2.549 207 S HA 0.557 5.028 4.470 0.001 0.000 0.297 207 S C -1.441 172.871 174.600 -0.480 0.000 1.115 207 S CA -0.616 57.341 58.200 -0.404 0.000 1.059 207 S CB 0.512 63.379 63.200 -0.555 0.000 1.046 207 S HN 0.473 nan 8.310 nan 0.000 0.506 208 W N 1.091 122.128 121.300 -0.439 0.000 2.950 208 W HA 0.598 5.258 4.660 0.001 0.000 0.340 208 W C -1.310 174.951 176.519 -0.429 0.000 1.139 208 W CA -0.712 56.465 57.345 -0.280 0.000 1.188 208 W CB 0.669 30.113 29.460 -0.026 0.000 1.426 208 W HN 0.538 nan 8.180 nan 0.000 0.531 209 Y N 0.949 121.399 120.300 0.249 0.000 2.446 209 Y HA 0.635 5.185 4.550 0.001 0.000 0.345 209 Y C 0.221 176.379 175.900 0.430 0.000 0.984 209 Y CA -1.007 57.292 58.100 0.331 0.000 1.058 209 Y CB 2.552 41.130 38.460 0.197 0.000 1.220 209 Y HN 0.215 nan 8.280 nan 0.000 0.455 210 S N 1.576 117.702 115.700 0.710 0.000 2.571 210 S HA 0.653 5.123 4.470 0.001 0.000 0.284 210 S C -1.579 173.377 174.600 0.594 0.000 1.128 210 S CA -0.608 57.958 58.200 0.611 0.000 0.970 210 S CB 0.999 64.438 63.200 0.398 0.000 1.039 210 S HN 0.384 nan 8.310 nan 0.000 0.485 211 V N 6.399 126.632 119.914 0.531 0.000 2.394 211 V HA 0.428 4.549 4.120 0.001 0.000 0.282 211 V C -2.257 173.985 176.094 0.247 0.000 1.031 211 V CA -2.070 60.433 62.300 0.338 0.000 0.881 211 V CB 1.419 33.346 31.823 0.173 0.000 0.982 211 V HN 0.690 nan 8.190 nan 0.000 0.451 212 P HA 0.083 nan 4.420 nan 0.000 0.262 212 P C -2.029 175.309 177.300 0.064 0.000 1.182 212 P CA -0.764 62.420 63.100 0.140 0.000 0.761 212 P CB 0.176 31.993 31.700 0.195 0.000 0.795 213 P HA -0.250 nan 4.420 nan 0.000 0.217 213 P C 1.259 178.382 177.300 -0.295 0.000 1.151 213 P CA 1.563 64.596 63.100 -0.113 0.000 0.849 213 P CB -0.356 31.311 31.700 -0.054 0.000 0.787 214 E N -1.719 118.343 120.200 -0.230 0.000 2.463 214 E HA -0.207 4.143 4.350 0.001 0.000 0.201 214 E C 0.726 177.100 176.600 -0.376 0.000 1.045 214 E CA 1.069 57.321 56.400 -0.246 0.000 0.872 214 E CB -0.729 28.827 29.700 -0.239 0.000 0.797 214 E HN 0.467 nan 8.360 nan 0.000 0.538 215 H N -0.703 118.387 119.070 0.033 0.000 2.923 215 H HA 0.223 4.779 4.556 0.001 0.000 0.268 215 H C 1.737 177.081 175.328 0.026 0.000 1.148 215 H CA 0.439 56.511 56.048 0.040 0.000 1.146 215 H CB 1.016 30.797 29.762 0.031 0.000 1.607 215 H HN 0.299 nan 8.280 nan 0.000 0.566 216 G N 1.513 110.385 108.800 0.120 0.000 2.432 216 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 216 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 216 G C 1.806 176.777 174.900 0.118 0.000 1.135 216 G CA 0.230 45.357 45.100 0.046 0.000 0.767 216 G HN 0.126 nan 8.290 nan 0.000 0.550 217 K N 0.570 121.141 120.400 0.286 0.000 2.152 217 K HA -0.036 4.285 4.320 0.001 0.000 0.206 217 K C 2.571 179.203 176.600 0.053 0.000 1.048 217 K CA 0.755 57.164 56.287 0.203 0.000 0.933 217 K CB -0.278 32.328 32.500 0.177 0.000 0.721 217 K HN 0.307 nan 8.250 nan 0.000 0.447 218 R N 0.384 120.907 120.500 0.037 0.000 2.075 218 R HA -0.081 4.259 4.340 0.001 0.000 0.232 218 R C 2.348 178.570 176.300 -0.131 0.000 1.126 218 R CA 0.777 56.864 56.100 -0.021 0.000 0.963 218 R CB -0.440 29.876 30.300 0.026 0.000 0.858 218 R HN 0.031 nan 8.270 nan 0.000 0.435 219 L N 1.799 122.897 121.223 -0.208 0.000 2.012 219 L HA -0.189 4.151 4.340 0.001 0.000 0.210 219 L C 1.746 178.375 176.870 -0.402 0.000 1.073 219 L CA 1.855 56.456 54.840 -0.397 0.000 0.748 219 L CB -0.345 41.332 42.059 -0.636 0.000 0.891 219 L HN 0.154 nan 8.230 nan 0.000 0.431 220 E N -0.886 119.113 120.200 -0.336 0.000 2.110 220 E HA -0.236 4.115 4.350 0.001 0.000 0.193 220 E C 2.286 178.816 176.600 -0.116 0.000 0.988 220 E CA 1.169 57.439 56.400 -0.218 0.000 0.804 220 E CB -0.154 29.517 29.700 -0.050 0.000 0.745 220 E HN 0.503 nan 8.360 nan 0.000 0.458 221 R N 0.277 120.710 120.500 -0.111 0.000 2.092 221 R HA -0.110 4.230 4.340 0.001 0.000 0.231 221 R C 2.452 178.618 176.300 -0.224 0.000 1.119 221 R CA 0.645 56.678 56.100 -0.113 0.000 0.970 221 R CB -0.301 29.947 30.300 -0.086 0.000 0.864 221 R HN 0.117 nan 8.270 nan 0.000 0.440 222 L N 0.832 121.869 121.223 -0.310 0.000 1.994 222 L HA -0.124 4.216 4.340 0.001 0.000 0.208 222 L C 2.329 178.844 176.870 -0.591 0.000 1.071 222 L CA 2.053 56.554 54.840 -0.565 0.000 0.745 222 L CB -0.711 41.063 42.059 -0.475 0.000 0.892 222 L HN 0.118 nan 8.230 nan 0.000 0.431 223 A N -0.457 122.231 122.820 -0.220 0.000 1.892 223 A HA -0.330 3.991 4.320 0.001 0.000 0.218 223 A C 2.469 180.248 177.584 0.325 0.000 1.188 223 A CA 2.330 54.466 52.037 0.165 0.000 0.631 223 A CB -0.803 18.255 19.000 0.096 0.000 0.822 223 A HN 0.535 nan 8.150 nan 0.000 0.447 224 K N -0.662 119.854 120.400 0.194 0.000 2.103 224 K HA -0.126 4.195 4.320 0.001 0.000 0.207 224 K C 2.015 178.596 176.600 -0.033 0.000 1.048 224 K CA 1.510 57.896 56.287 0.166 0.000 0.930 224 K CB -0.575 31.994 32.500 0.115 0.000 0.716 224 K HN 0.396 nan 8.250 nan 0.000 0.444 225 G N 0.450 109.119 108.800 -0.219 0.000 2.418 225 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 225 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 225 G C 1.135 175.854 174.900 -0.302 0.000 1.158 225 G CA 0.634 45.529 45.100 -0.341 0.000 0.771 225 G HN 0.259 nan 8.290 nan 0.000 0.545 226 F N -0.224 119.581 119.950 -0.242 0.000 2.259 226 F HA 0.306 4.834 4.527 0.001 0.000 0.298 226 F C 0.732 176.090 175.800 -0.738 0.000 1.088 226 F CA -0.327 57.356 58.000 -0.527 0.000 1.358 226 F CB -0.273 38.322 39.000 -0.675 0.000 1.040 226 F HN 0.005 nan 8.300 nan 0.000 0.505 227 F N 0.676 120.650 119.950 0.041 0.000 2.523 227 F HA 0.353 4.881 4.527 0.001 0.000 0.322 227 F C -1.760 173.884 175.800 -0.261 0.000 1.361 227 F CA -2.076 55.848 58.000 -0.126 0.000 1.151 227 F CB 0.272 39.144 39.000 -0.212 0.000 1.391 227 F HN -0.241 nan 8.300 nan 0.000 0.566 228 P HA -0.068 nan 4.420 nan 0.000 0.221 228 P C 1.718 178.968 177.300 -0.083 0.000 1.150 228 P CA 1.196 64.252 63.100 -0.074 0.000 0.800 228 P CB 0.361 32.027 31.700 -0.057 0.000 0.787 229 G N 0.162 108.921 108.800 -0.068 0.000 2.404 229 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 229 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 229 G C 1.799 176.639 174.900 -0.100 0.000 1.174 229 G CA 0.790 45.858 45.100 -0.053 0.000 0.780 229 G HN 0.196 nan 8.290 nan 0.000 0.537 230 S N 1.100 116.677 115.700 -0.205 0.000 2.359 230 S HA -0.086 4.384 4.470 0.001 0.000 0.224 230 S C 2.807 177.167 174.600 -0.400 0.000 1.035 230 S CA 1.371 59.351 58.200 -0.366 0.000 1.018 230 S CB -0.475 62.276 63.200 -0.749 0.000 0.876 230 S HN 0.584 nan 8.310 nan 0.000 0.448 231 A N 0.891 123.403 122.820 -0.512 0.000 1.940 231 A HA -0.220 4.101 4.320 0.001 0.000 0.219 231 A C 2.077 179.657 177.584 -0.006 0.000 1.176 231 A CA 1.834 53.797 52.037 -0.123 0.000 0.631 231 A CB -0.705 18.280 19.000 -0.025 0.000 0.814 231 A HN 0.558 nan 8.150 nan 0.000 0.446 232 Q N -0.492 119.285 119.800 -0.037 0.000 2.061 232 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 232 Q C 2.344 178.360 176.000 0.027 0.000 0.984 232 Q CA 1.956 57.759 55.803 0.001 0.000 0.846 232 Q CB -0.161 28.572 28.738 -0.008 0.000 0.902 232 Q HN 0.615 nan 8.270 nan 0.000 0.421 233 S N -1.228 114.488 115.700 0.028 0.000 2.399 233 S HA -0.074 4.396 4.470 0.001 0.000 0.231 233 S C 0.355 175.018 174.600 0.106 0.000 1.022 233 S CA 0.575 58.813 58.200 0.065 0.000 0.983 233 S CB 0.102 63.347 63.200 0.075 0.000 0.803 233 S HN 0.482 nan 8.310 nan 0.000 0.480 234 C N 1.804 121.181 119.300 0.127 0.000 2.716 234 C HA 0.294 4.754 4.460 0.001 0.000 0.366 234 C C 1.263 176.358 174.990 0.175 0.000 1.073 234 C CA -1.057 58.063 59.018 0.169 0.000 1.260 234 C CB 0.685 28.577 27.740 0.253 0.000 1.755 234 C HN 0.686 nan 8.230 nan 0.000 0.475 235 E N 3.808 124.090 120.200 0.137 0.000 2.049 235 E HA -0.168 4.182 4.350 0.001 0.000 0.198 235 E C 1.137 177.822 176.600 0.141 0.000 1.007 235 E CA 1.698 58.178 56.400 0.133 0.000 0.809 235 E CB -0.038 29.720 29.700 0.095 0.000 0.749 235 E HN 0.737 nan 8.360 nan 0.000 0.450 236 A N 1.079 123.955 122.820 0.093 0.000 3.163 236 A HA 0.275 4.596 4.320 0.001 0.000 0.283 236 A C 0.977 178.474 177.584 -0.145 0.000 1.412 236 A CA -0.540 51.507 52.037 0.017 0.000 1.053 236 A CB -1.196 17.833 19.000 0.049 0.000 1.082 236 A HN 0.487 nan 8.150 nan 0.000 0.639 237 F N -1.432 118.382 119.950 -0.227 0.000 2.333 237 F HA -0.068 4.459 4.527 0.001 0.000 0.300 237 F C 1.164 176.678 175.800 -0.478 0.000 1.083 237 F CA 0.937 58.598 58.000 -0.565 0.000 1.395 237 F CB -0.449 38.396 39.000 -0.258 0.000 1.056 237 F HN 0.248 nan 8.300 nan 0.000 0.529 238 L N 0.475 121.133 121.223 -0.942 0.000 2.201 238 L HA -0.059 4.281 4.340 0.001 0.000 0.212 238 L C 2.560 179.336 176.870 -0.157 0.000 1.105 238 L CA 0.821 55.315 54.840 -0.577 0.000 0.775 238 L CB -0.572 41.241 42.059 -0.411 0.000 0.913 238 L HN 0.136 nan 8.230 nan 0.000 0.440 239 R N -0.635 119.786 120.500 -0.131 0.000 2.241 239 R HA -0.148 4.192 4.340 0.001 0.000 0.224 239 R C 1.744 178.112 176.300 0.115 0.000 1.101 239 R CA 0.927 57.042 56.100 0.024 0.000 0.995 239 R CB -0.466 29.865 30.300 0.052 0.000 0.870 239 R HN 0.611 nan 8.270 nan 0.000 0.463 240 H N 0.582 119.682 119.070 0.051 0.000 2.545 240 H HA 0.036 4.593 4.556 0.001 0.000 0.282 240 H C 0.217 175.560 175.328 0.024 0.000 1.020 240 H CA 0.045 56.122 56.048 0.049 0.000 1.243 240 H CB 0.122 29.925 29.762 0.069 0.000 1.377 240 H HN -0.012 nan 8.280 nan 0.000 0.581 241 K N -0.508 119.970 120.400 0.129 0.000 3.125 241 K HA -0.220 4.101 4.320 0.001 0.000 0.268 241 K C 0.088 176.730 176.600 0.070 0.000 1.078 241 K CA 0.592 56.928 56.287 0.081 0.000 0.775 241 K CB -1.123 31.383 32.500 0.010 0.000 1.253 241 K HN 0.435 nan 8.250 nan 0.000 0.486 242 M N -0.867 118.768 119.600 0.058 0.000 2.306 242 M HA 0.026 4.507 4.480 0.001 0.000 0.292 242 M C -0.112 176.178 176.300 -0.018 0.000 1.018 242 M CA 0.261 55.554 55.300 -0.012 0.000 1.007 242 M CB 1.220 33.771 32.600 -0.081 0.000 1.510 242 M HN -0.010 nan 8.290 nan 0.000 0.537 243 T N 2.974 117.546 114.554 0.030 0.000 2.756 243 T HA 0.589 4.939 4.350 0.001 0.000 0.290 243 T C -0.379 174.480 174.700 0.264 0.000 0.985 243 T CA -0.290 61.830 62.100 0.033 0.000 0.955 243 T CB 0.922 69.751 68.868 -0.064 0.000 0.930 243 T HN 0.117 nan 8.240 nan 0.000 0.451 244 L N 4.631 126.058 121.223 0.339 0.000 2.307 244 L HA 0.677 5.018 4.340 0.001 0.000 0.284 244 L C -0.406 176.844 176.870 0.632 0.000 1.023 244 L CA -0.935 54.211 54.840 0.511 0.000 0.810 244 L CB 1.326 43.643 42.059 0.431 0.000 1.231 244 L HN 0.491 nan 8.230 nan 0.000 0.423 245 I N 1.918 122.916 120.570 0.712 0.000 2.499 245 I HA 0.232 4.402 4.170 0.001 0.000 0.288 245 I C 0.264 176.444 176.117 0.105 0.000 1.048 245 I CA -0.432 61.079 61.300 0.352 0.000 1.062 245 I CB 2.403 40.470 38.000 0.113 0.000 1.238 245 I HN 0.701 nan 8.210 nan 0.000 0.426 246 S N 6.711 122.167 115.700 -0.407 0.000 2.585 246 S HA 0.319 4.790 4.470 0.001 0.000 0.273 246 S C -1.531 172.605 174.600 -0.773 0.000 1.339 246 S CA -0.937 56.529 58.200 -1.223 0.000 1.028 246 S CB 0.927 63.358 63.200 -1.281 0.000 0.906 246 S HN 0.497 nan 8.310 nan 0.000 0.528 247 P HA -0.108 nan 4.420 nan 0.000 0.221 247 P C 1.412 178.504 177.300 -0.348 0.000 1.145 247 P CA 0.968 63.641 63.100 -0.712 0.000 0.795 247 P CB -0.062 31.419 31.700 -0.365 0.000 0.775 248 L N -1.762 119.272 121.223 -0.315 0.000 2.109 248 L HA -0.078 4.263 4.340 0.001 0.000 0.207 248 L C 2.781 179.588 176.870 -0.105 0.000 1.086 248 L CA 1.080 55.834 54.840 -0.144 0.000 0.760 248 L CB -0.711 41.260 42.059 -0.146 0.000 0.910 248 L HN -0.077 nan 8.230 nan 0.000 0.437 249 M N -0.436 119.068 119.600 -0.160 0.000 2.132 249 M HA -0.160 4.320 4.480 0.001 0.000 0.263 249 M C 2.366 178.713 176.300 0.079 0.000 1.065 249 M CA 1.663 56.952 55.300 -0.018 0.000 1.122 249 M CB -0.796 31.730 32.600 -0.124 0.000 1.365 249 M HN 0.243 nan 8.290 nan 0.000 0.411 250 L N -0.354 120.801 121.223 -0.113 0.000 2.012 250 L HA -0.259 4.081 4.340 0.001 0.000 0.210 250 L C 2.572 179.495 176.870 0.088 0.000 1.073 250 L CA 1.438 56.218 54.840 -0.100 0.000 0.748 250 L CB -0.896 40.903 42.059 -0.433 0.000 0.891 250 L HN 0.351 nan 8.230 nan 0.000 0.431 251 K N 0.814 121.296 120.400 0.136 0.000 2.057 251 K HA -0.252 4.069 4.320 0.001 0.000 0.207 251 K C 2.244 178.889 176.600 0.074 0.000 1.049 251 K CA 1.629 58.032 56.287 0.192 0.000 0.931 251 K CB 0.021 32.641 32.500 0.200 0.000 0.714 251 K HN 0.115 nan 8.250 nan 0.000 0.440 252 K N -0.371 120.048 120.400 0.030 0.000 2.026 252 K HA -0.176 4.145 4.320 0.001 0.000 0.208 252 K C 1.314 177.791 176.600 -0.205 0.000 1.048 252 K CA 1.668 57.890 56.287 -0.108 0.000 0.929 252 K CB -0.113 32.292 32.500 -0.158 0.000 0.713 252 K HN 0.190 nan 8.250 nan 0.000 0.439 253 Y N -0.269 120.036 120.300 0.008 0.000 2.461 253 Y HA 0.226 4.776 4.550 0.001 0.000 0.277 253 Y C 1.038 176.924 175.900 -0.024 0.000 1.182 253 Y CA 0.379 58.476 58.100 -0.005 0.000 1.276 253 Y CB 0.811 39.272 38.460 0.002 0.000 1.087 253 Y HN 0.383 nan 8.280 nan 0.000 0.519 254 G N 0.700 109.550 108.800 0.084 0.000 2.160 254 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 254 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 254 G C -0.258 174.655 174.900 0.023 0.000 1.022 254 G CA -0.260 44.864 45.100 0.039 0.000 0.741 254 G HN 0.132 nan 8.290 nan 0.000 0.508 255 I N 1.119 121.722 120.570 0.054 0.000 2.337 255 I HA 0.284 4.454 4.170 0.001 0.000 0.291 255 I C -1.805 174.387 176.117 0.125 0.000 1.046 255 I CA -3.097 58.214 61.300 0.019 0.000 1.324 255 I CB 0.505 38.476 38.000 -0.049 0.000 1.409 255 I HN -0.112 nan 8.210 nan 0.000 0.494 256 P HA 0.310 nan 4.420 nan 0.000 0.271 256 P C -0.819 176.630 177.300 0.249 0.000 1.216 256 P CA 0.191 63.310 63.100 0.032 0.000 0.771 256 P CB 0.414 32.004 31.700 -0.183 0.000 0.864 257 F N -0.386 119.611 119.950 0.079 0.000 2.741 257 F HA 0.758 5.286 4.527 0.001 0.000 0.311 257 F C -1.697 174.223 175.800 0.200 0.000 1.149 257 F CA -1.003 57.104 58.000 0.178 0.000 0.930 257 F CB 1.373 40.517 39.000 0.240 0.000 1.312 257 F HN 0.099 nan 8.300 nan 0.000 0.450 258 D N 0.325 120.900 120.400 0.291 0.000 2.559 258 D HA 0.567 5.208 4.640 0.001 0.000 0.250 258 D C -1.732 174.805 176.300 0.395 0.000 1.135 258 D CA -0.528 53.567 54.000 0.158 0.000 0.955 258 D CB 2.780 43.636 40.800 0.094 0.000 1.442 258 D HN 0.768 nan 8.370 nan 0.000 0.471 259 K N -0.467 120.088 120.400 0.260 0.000 2.443 259 K HA 0.837 5.157 4.320 0.001 0.000 0.251 259 K C -1.375 175.237 176.600 0.019 0.000 0.972 259 K CA -1.098 55.299 56.287 0.184 0.000 0.833 259 K CB 2.887 35.531 32.500 0.240 0.000 1.317 259 K HN 0.130 nan 8.250 nan 0.000 0.441 260 V N 0.356 120.226 119.914 -0.073 0.000 3.077 260 V HA 0.418 4.539 4.120 0.001 0.000 0.299 260 V C -1.766 174.221 176.094 -0.178 0.000 1.276 260 V CA -0.302 61.916 62.300 -0.137 0.000 0.993 260 V CB 2.744 34.500 31.823 -0.112 0.000 1.076 260 V HN 0.929 nan 8.190 nan 0.000 0.434 261 T N 5.100 119.508 114.554 -0.243 0.000 2.770 261 T HA 0.406 4.757 4.350 0.001 0.000 0.283 261 T C -0.678 173.932 174.700 -0.150 0.000 0.988 261 T CA -0.136 61.828 62.100 -0.225 0.000 0.957 261 T CB 1.260 69.919 68.868 -0.348 0.000 0.930 261 T HN 0.754 nan 8.240 nan 0.000 0.443 262 Q N 3.208 122.963 119.800 -0.074 0.000 2.274 262 Q HA 0.226 4.567 4.340 0.001 0.000 0.256 262 Q C -0.423 175.492 176.000 -0.142 0.000 0.927 262 Q CA -0.495 55.256 55.803 -0.086 0.000 0.939 262 Q CB 0.747 29.515 28.738 0.051 0.000 1.201 262 Q HN 0.577 nan 8.270 nan 0.000 0.426 263 E N 1.560 121.672 120.200 -0.148 0.000 2.239 263 E HA 0.431 4.782 4.350 0.001 0.000 0.261 263 E C -0.673 175.811 176.600 -0.194 0.000 1.016 263 E CA -0.736 55.574 56.400 -0.150 0.000 0.882 263 E CB 1.110 30.753 29.700 -0.095 0.000 1.190 263 E HN 0.754 nan 8.360 nan 0.000 0.415 264 A N 0.164 122.877 122.820 -0.179 0.000 2.565 264 A HA 0.327 4.648 4.320 0.001 0.000 0.237 264 A C 1.188 178.633 177.584 -0.231 0.000 1.053 264 A CA 1.106 53.005 52.037 -0.230 0.000 0.755 264 A CB -0.725 18.208 19.000 -0.112 0.000 0.980 264 A HN 0.856 nan 8.150 nan 0.000 0.506 265 G N 1.546 110.093 108.800 -0.423 0.000 2.157 265 G HA2 -0.182 3.778 3.960 0.001 0.000 0.248 265 G HA3 -0.182 3.778 3.960 0.001 0.000 0.248 265 G C -0.111 174.690 174.900 -0.164 0.000 0.979 265 G CA 0.517 45.483 45.100 -0.224 0.000 0.650 265 G HN 0.920 nan 8.290 nan 0.000 0.529 266 E N -0.817 119.166 120.200 -0.362 0.000 2.227 266 E HA 0.659 5.009 4.350 0.001 0.000 0.268 266 E C -0.848 175.629 176.600 -0.205 0.000 0.907 266 E CA -0.926 55.370 56.400 -0.173 0.000 0.786 266 E CB 1.325 30.946 29.700 -0.131 0.000 1.191 266 E HN 0.118 nan 8.360 nan 0.000 0.411 267 F N 1.800 121.818 119.950 0.113 0.000 2.404 267 F HA 0.353 4.880 4.527 0.001 0.000 0.339 267 F C 0.330 176.141 175.800 0.018 0.000 1.105 267 F CA -0.733 57.378 58.000 0.184 0.000 1.087 267 F CB 0.912 40.124 39.000 0.353 0.000 1.143 267 F HN 0.129 nan 8.300 nan 0.000 0.491 268 M N 4.633 124.306 119.600 0.121 0.000 2.472 268 M HA 0.479 4.960 4.480 0.001 0.000 0.331 268 M C -0.778 175.495 176.300 -0.045 0.000 1.170 268 M CA -0.661 54.530 55.300 -0.182 0.000 1.009 268 M CB 1.945 34.046 32.600 -0.832 0.000 1.672 268 M HN 0.297 nan 8.290 nan 0.000 0.453 269 I N 2.112 122.611 120.570 -0.119 0.000 2.466 269 I HA 0.338 4.508 4.170 0.001 0.000 0.289 269 I C 0.297 176.210 176.117 -0.341 0.000 1.026 269 I CA -0.421 60.792 61.300 -0.144 0.000 1.078 269 I CB 1.885 39.776 38.000 -0.181 0.000 1.249 269 I HN 0.689 nan 8.210 nan 0.000 0.429 270 T N 3.119 117.466 114.554 -0.344 0.000 2.902 270 T HA 0.717 5.067 4.350 0.001 0.000 0.283 270 T C -0.496 173.907 174.700 -0.495 0.000 1.009 270 T CA -0.338 61.563 62.100 -0.332 0.000 1.051 270 T CB 1.182 69.823 68.868 -0.378 0.000 0.999 270 T HN 0.131 nan 8.240 nan 0.000 0.474 271 F N 1.447 121.261 119.950 -0.226 0.000 2.440 271 F HA 0.540 5.068 4.527 0.001 0.000 0.328 271 F C -2.147 173.322 175.800 -0.551 0.000 1.070 271 F CA -2.845 54.848 58.000 -0.511 0.000 1.011 271 F CB 0.604 39.421 39.000 -0.304 0.000 1.226 271 F HN 0.366 nan 8.300 nan 0.000 0.491 272 P HA -0.137 nan 4.420 nan 0.000 0.259 272 P C -0.459 176.677 177.300 -0.273 0.000 1.163 272 P CA 0.913 63.654 63.100 -0.598 0.000 0.760 272 P CB -0.207 30.782 31.700 -1.185 0.000 0.762 273 Y N 1.670 121.852 120.300 -0.197 0.000 4.177 273 Y HA -0.229 4.321 4.550 0.001 0.000 0.227 273 Y C 0.648 176.488 175.900 -0.099 0.000 1.154 273 Y CA 1.284 59.330 58.100 -0.090 0.000 1.887 273 Y CB -1.657 36.893 38.460 0.150 0.000 1.594 273 Y HN 0.477 nan 8.280 nan 0.000 0.668 274 G N 1.217 109.950 108.800 -0.111 0.000 2.457 274 G HA2 0.371 4.331 3.960 0.001 0.000 0.316 274 G HA3 0.371 4.331 3.960 0.001 0.000 0.316 274 G C -0.694 174.235 174.900 0.049 0.000 1.030 274 G CA -0.408 44.695 45.100 0.005 0.000 1.073 274 G HN 0.316 nan 8.290 nan 0.000 0.430 275 Y N 3.700 124.022 120.300 0.036 0.000 2.526 275 Y HA 0.176 4.726 4.550 0.001 0.000 0.330 275 Y C 1.378 177.543 175.900 0.442 0.000 1.156 275 Y CA 0.433 58.607 58.100 0.124 0.000 1.419 275 Y CB 0.504 39.004 38.460 0.067 0.000 1.250 275 Y HN 0.645 nan 8.280 nan 0.000 0.540 276 H N 0.985 120.282 119.070 0.377 0.000 2.980 276 H HA 0.930 5.487 4.556 0.001 0.000 0.367 276 H C -1.471 173.813 175.328 -0.073 0.000 1.206 276 H CA -1.391 54.825 56.048 0.280 0.000 1.126 276 H CB 1.391 31.376 29.762 0.372 0.000 1.838 276 H HN 0.642 nan 8.280 nan 0.000 0.552 277 A N 0.144 122.678 122.820 -0.477 0.000 2.583 277 A HA 0.916 5.236 4.320 0.001 0.000 0.289 277 A C -0.269 176.686 177.584 -1.049 0.000 1.151 277 A CA -0.312 51.194 52.037 -0.886 0.000 0.695 277 A CB 1.868 19.865 19.000 -1.672 0.000 1.290 277 A HN 1.401 nan 8.150 nan 0.000 0.419 278 G N -1.576 106.230 108.800 -1.656 0.000 2.336 278 G HA2 0.662 4.623 3.960 0.001 0.000 0.286 278 G HA3 0.662 4.623 3.960 0.001 0.000 0.286 278 G C -1.243 173.007 174.900 -1.084 0.000 1.269 278 G CA 0.220 44.561 45.100 -1.264 0.000 0.873 278 G HN 2.129 nan 8.290 nan 0.000 0.494 279 F N -1.467 117.984 119.950 -0.832 0.000 2.713 279 F HA 0.753 5.281 4.527 0.001 0.000 0.311 279 F C -1.100 174.547 175.800 -0.255 0.000 1.141 279 F CA -1.561 56.071 58.000 -0.613 0.000 0.939 279 F CB 1.178 39.525 39.000 -1.089 0.000 1.325 279 F HN 0.392 nan 8.300 nan 0.000 0.453 280 N N 0.605 119.300 118.700 -0.008 0.000 2.473 280 N HA 0.231 4.971 4.740 0.001 0.000 0.291 280 N C 0.276 176.054 175.510 0.448 0.000 1.083 280 N CA -0.499 52.607 53.050 0.093 0.000 0.951 280 N CB 1.258 39.751 38.487 0.010 0.000 1.164 280 N HN 0.836 nan 8.380 nan 0.000 0.480 281 H N 0.398 119.618 119.070 0.250 0.000 2.470 281 H HA 0.111 4.668 4.556 0.001 0.000 0.289 281 H C 1.089 176.694 175.328 0.462 0.000 1.033 281 H CA 0.147 56.457 56.048 0.437 0.000 1.331 281 H CB 0.804 30.715 29.762 0.248 0.000 1.414 281 H HN 0.679 nan 8.280 nan 0.000 0.545 282 G N -0.061 109.021 108.800 0.471 0.000 2.341 282 G HA2 0.135 4.095 3.960 0.001 0.000 0.299 282 G HA3 0.135 4.095 3.960 0.001 0.000 0.299 282 G C -1.720 173.396 174.900 0.360 0.000 1.274 282 G CA -0.969 44.382 45.100 0.418 0.000 0.853 282 G HN 0.086 nan 8.290 nan 0.000 0.493 283 F N 2.833 122.938 119.950 0.258 0.000 2.590 283 F HA 0.450 4.977 4.527 0.001 0.000 0.389 283 F C 0.367 176.323 175.800 0.259 0.000 1.049 283 F CA -0.068 58.106 58.000 0.292 0.000 1.199 283 F CB 0.011 39.179 39.000 0.280 0.000 1.058 283 F HN 0.833 nan 8.300 nan 0.000 0.556 284 N N 4.557 122.923 118.700 -0.558 0.000 3.106 284 N HA 0.396 5.137 4.740 0.001 0.000 0.253 284 N C -2.063 172.961 175.510 -0.810 0.000 1.506 284 N CA -0.898 51.752 53.050 -0.667 0.000 0.876 284 N CB 1.354 39.640 38.487 -0.334 0.000 1.452 284 N HN 0.669 nan 8.380 nan 0.000 0.542 285 C N 0.523 119.174 119.300 -1.082 0.000 2.516 285 C HA 0.941 5.402 4.460 0.001 0.000 0.338 285 C C -0.762 173.814 174.990 -0.690 0.000 1.132 285 C CA 0.082 58.453 59.018 -1.079 0.000 1.310 285 C CB -0.269 26.523 27.740 -1.581 0.000 1.898 285 C HN 0.986 nan 8.230 nan 0.000 0.452 286 A N 4.225 126.803 122.820 -0.404 0.000 2.386 286 A HA 0.914 5.234 4.320 0.001 0.000 0.308 286 A C -1.101 176.518 177.584 0.058 0.000 1.128 286 A CA -0.446 51.492 52.037 -0.166 0.000 0.789 286 A CB 1.411 20.323 19.000 -0.147 0.000 1.325 286 A HN 0.893 nan 8.150 nan 0.000 0.437 287 E N 0.140 120.444 120.200 0.174 0.000 2.256 287 E HA 0.593 4.943 4.350 0.001 0.000 0.268 287 E C -1.283 175.492 176.600 0.292 0.000 0.877 287 E CA -0.259 56.325 56.400 0.306 0.000 0.757 287 E CB 1.720 31.706 29.700 0.477 0.000 1.183 287 E HN 0.576 nan 8.360 nan 0.000 0.418 288 S N 2.218 118.115 115.700 0.327 0.000 2.569 288 S HA 0.731 5.201 4.470 0.001 0.000 0.280 288 S C -1.215 173.485 174.600 0.167 0.000 1.111 288 S CA -0.305 58.044 58.200 0.248 0.000 0.887 288 S CB 2.096 65.433 63.200 0.228 0.000 1.095 288 S HN 0.518 nan 8.310 nan 0.000 0.476 289 T N 1.875 116.483 114.554 0.090 0.000 2.731 289 T HA 0.487 4.838 4.350 0.001 0.000 0.300 289 T C -1.411 173.304 174.700 0.025 0.000 1.283 289 T CA -0.643 61.457 62.100 -0.001 0.000 1.005 289 T CB 0.981 69.813 68.868 -0.059 0.000 1.420 289 T HN 0.710 nan 8.240 nan 0.000 0.503 290 N N -0.050 118.629 118.700 -0.036 0.000 2.482 290 N HA 0.803 5.543 4.740 0.001 0.000 0.279 290 N C -0.934 174.576 175.510 0.000 0.000 1.182 290 N CA -0.578 52.436 53.050 -0.061 0.000 0.969 290 N CB 1.043 39.433 38.487 -0.160 0.000 1.201 290 N HN 0.558 nan 8.380 nan 0.000 0.523 291 F N -1.943 117.860 119.950 -0.245 0.000 2.831 291 F HA 0.882 5.410 4.527 0.001 0.000 0.318 291 F C -1.715 173.857 175.800 -0.380 0.000 1.174 291 F CA -1.259 56.559 58.000 -0.304 0.000 0.918 291 F CB 0.850 39.679 39.000 -0.285 0.000 1.364 291 F HN 0.469 nan 8.300 nan 0.000 0.475 292 A N 0.514 123.171 122.820 -0.272 0.000 2.515 292 A HA 0.867 5.187 4.320 0.001 0.000 0.296 292 A C -0.663 176.807 177.584 -0.190 0.000 1.094 292 A CA -0.191 51.627 52.037 -0.366 0.000 0.718 292 A CB 1.430 20.144 19.000 -0.477 0.000 1.307 292 A HN 1.361 nan 8.150 nan 0.000 0.408 293 T N -1.794 112.696 114.554 -0.107 0.000 2.905 293 T HA 0.520 4.871 4.350 0.001 0.000 0.283 293 T C 0.864 175.582 174.700 0.029 0.000 1.031 293 T CA -0.622 61.441 62.100 -0.061 0.000 1.002 293 T CB 1.205 70.029 68.868 -0.073 0.000 1.200 293 T HN 0.535 nan 8.240 nan 0.000 0.560 294 R N -0.455 119.995 120.500 -0.083 0.000 2.120 294 R HA 0.016 4.357 4.340 0.001 0.000 0.234 294 R C 2.674 178.955 176.300 -0.031 0.000 1.123 294 R CA 1.241 57.240 56.100 -0.169 0.000 0.975 294 R CB -0.272 29.895 30.300 -0.221 0.000 0.866 294 R HN 0.614 nan 8.270 nan 0.000 0.446 295 R N -0.286 120.256 120.500 0.069 0.000 2.120 295 R HA -0.200 4.140 4.340 0.001 0.000 0.234 295 R C 1.812 178.248 176.300 0.226 0.000 1.123 295 R CA 1.581 57.760 56.100 0.132 0.000 0.975 295 R CB -0.298 30.098 30.300 0.159 0.000 0.866 295 R HN 0.355 nan 8.270 nan 0.000 0.446 296 W N 1.138 122.486 121.300 0.081 0.000 2.350 296 W HA -0.151 4.509 4.660 0.001 0.000 0.289 296 W C 1.324 177.849 176.519 0.010 0.000 1.215 296 W CA 1.286 58.659 57.345 0.047 0.000 1.236 296 W CB -0.177 29.273 29.460 -0.017 0.000 1.130 296 W HN 0.056 nan 8.180 nan 0.000 0.541 297 I N 0.614 120.934 120.570 -0.418 0.000 2.151 297 I HA -0.331 3.839 4.170 0.001 0.000 0.243 297 I C 2.370 178.077 176.117 -0.682 0.000 1.080 297 I CA 2.046 62.887 61.300 -0.764 0.000 1.339 297 I CB -0.691 37.107 38.000 -0.336 0.000 1.039 297 I HN -0.051 nan 8.210 nan 0.000 0.409 298 E N 0.408 120.371 120.200 -0.395 0.000 2.153 298 E HA -0.213 4.137 4.350 0.001 0.000 0.194 298 E C 1.976 178.338 176.600 -0.395 0.000 0.988 298 E CA 1.562 57.749 56.400 -0.354 0.000 0.811 298 E CB -0.259 29.265 29.700 -0.293 0.000 0.746 298 E HN 0.489 nan 8.360 nan 0.000 0.466 299 Y N -0.715 119.326 120.300 -0.433 0.000 2.200 299 Y HA -0.013 4.538 4.550 0.001 0.000 0.290 299 Y C 2.348 178.007 175.900 -0.402 0.000 1.137 299 Y CA 1.358 59.258 58.100 -0.332 0.000 1.163 299 Y CB -0.738 37.620 38.460 -0.170 0.000 0.988 299 Y HN 0.174 nan 8.280 nan 0.000 0.518 300 G N 0.069 108.437 108.800 -0.718 0.000 2.418 300 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 300 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 300 G C 1.580 176.318 174.900 -0.269 0.000 1.158 300 G CA 1.013 45.753 45.100 -0.599 0.000 0.771 300 G HN 0.326 nan 8.290 nan 0.000 0.545 301 K N 0.051 120.269 120.400 -0.303 0.000 2.147 301 K HA -0.031 4.289 4.320 0.001 0.000 0.205 301 K C 2.468 179.076 176.600 0.014 0.000 1.049 301 K CA 1.158 57.414 56.287 -0.052 0.000 0.936 301 K CB -0.051 32.391 32.500 -0.097 0.000 0.722 301 K HN 0.345 nan 8.250 nan 0.000 0.446 302 Q N 0.047 119.798 119.800 -0.083 0.000 2.356 302 Q HA 0.207 4.548 4.340 0.001 0.000 0.205 302 Q C -0.066 175.911 176.000 -0.038 0.000 0.901 302 Q CA -0.307 55.454 55.803 -0.071 0.000 0.938 302 Q CB 0.760 29.401 28.738 -0.160 0.000 1.081 302 Q HN 0.194 nan 8.270 nan 0.000 0.517 303 A N 1.337 124.159 122.820 0.002 0.000 2.566 303 A HA 0.117 4.438 4.320 0.001 0.000 0.245 303 A C 0.209 177.833 177.584 0.067 0.000 1.056 303 A CA 0.082 52.157 52.037 0.063 0.000 0.757 303 A CB 0.174 19.246 19.000 0.120 0.000 0.979 303 A HN 0.088 nan 8.150 nan 0.000 0.508 304 V N 5.354 125.313 119.914 0.075 0.000 2.408 304 V HA 0.226 4.346 4.120 0.001 0.000 0.267 304 V C 0.441 176.594 176.094 0.098 0.000 1.047 304 V CA 0.125 62.473 62.300 0.079 0.000 0.937 304 V CB 0.217 32.089 31.823 0.081 0.000 0.999 304 V HN 0.697 nan 8.190 nan 0.000 0.472 305 L N 3.948 125.226 121.223 0.093 0.000 2.358 305 L HA 0.492 4.832 4.340 0.001 0.000 0.268 305 L C 0.385 177.315 176.870 0.101 0.000 1.032 305 L CA -0.540 54.361 54.840 0.101 0.000 0.805 305 L CB 1.644 43.765 42.059 0.103 0.000 1.253 305 L HN 0.663 nan 8.230 nan 0.000 0.452 306 C N 1.062 120.430 119.300 0.114 0.000 2.657 306 C HA 0.095 4.556 4.460 0.001 0.000 0.404 306 C C 1.777 176.847 174.990 0.133 0.000 1.369 306 C CA -0.230 58.873 59.018 0.141 0.000 1.665 306 C CB -0.515 27.341 27.740 0.193 0.000 2.453 306 C HN 0.935 nan 8.230 nan 0.000 0.599 307 S N 3.675 119.453 115.700 0.130 0.000 2.395 307 S HA -0.137 4.334 4.470 0.001 0.000 0.225 307 S C 1.699 176.363 174.600 0.108 0.000 1.027 307 S CA 1.220 59.484 58.200 0.107 0.000 0.965 307 S CB -0.705 62.553 63.200 0.096 0.000 0.812 307 S HN 1.058 nan 8.310 nan 0.000 0.482 308 C N 1.187 120.571 119.300 0.140 0.000 2.590 308 C HA 0.449 4.910 4.460 0.001 0.000 0.272 308 C C 1.106 176.142 174.990 0.077 0.000 1.338 308 C CA -0.980 58.106 59.018 0.114 0.000 1.746 308 C CB -0.957 26.871 27.740 0.148 0.000 2.020 308 C HN 0.275 nan 8.230 nan 0.000 0.531 309 R N 1.242 121.790 120.500 0.080 0.000 2.674 309 R HA 0.658 4.999 4.340 0.001 0.000 0.266 309 R C -0.031 176.302 176.300 0.055 0.000 1.016 309 R CA 0.070 56.196 56.100 0.044 0.000 1.062 309 R CB 0.686 30.998 30.300 0.020 0.000 1.142 309 R HN 0.355 nan 8.270 nan 0.000 0.517 310 K N 0.652 121.078 120.400 0.043 0.000 2.130 310 K HA 0.196 4.516 4.320 0.001 0.000 0.268 310 K C 0.029 176.658 176.600 0.049 0.000 0.983 310 K CA -0.206 56.108 56.287 0.045 0.000 0.893 310 K CB 0.512 33.033 32.500 0.036 0.000 1.066 310 K HN 0.817 nan 8.250 nan 0.000 0.450 311 D N 0.600 121.032 120.400 0.053 0.000 2.746 311 D HA -0.117 4.523 4.640 0.001 0.000 0.236 311 D C -0.030 176.307 176.300 0.063 0.000 1.129 311 D CA 0.612 54.645 54.000 0.055 0.000 0.691 311 D CB -1.082 39.746 40.800 0.047 0.000 1.077 311 D HN 0.589 nan 8.370 nan 0.000 0.432 312 M N -0.266 119.378 119.600 0.072 0.000 2.226 312 M HA 0.214 4.695 4.480 0.001 0.000 0.324 312 M C 0.877 177.226 176.300 0.083 0.000 1.112 312 M CA -0.473 54.876 55.300 0.083 0.000 1.176 312 M CB 0.649 33.309 32.600 0.099 0.000 1.430 312 M HN -0.135 nan 8.290 nan 0.000 0.462 313 V N 2.712 122.676 119.914 0.083 0.000 2.446 313 V HA 0.110 4.230 4.120 0.001 0.000 0.276 313 V C 0.437 176.593 176.094 0.103 0.000 1.030 313 V CA 0.037 62.387 62.300 0.083 0.000 1.033 313 V CB -0.176 31.688 31.823 0.069 0.000 0.993 313 V HN 0.674 nan 8.190 nan 0.000 0.477 314 K N 6.108 126.574 120.400 0.109 0.000 2.579 314 K HA 0.535 4.855 4.320 0.001 0.000 0.250 314 K C -1.114 175.577 176.600 0.153 0.000 0.952 314 K CA -0.641 55.725 56.287 0.131 0.000 0.857 314 K CB 1.330 33.901 32.500 0.117 0.000 1.123 314 K HN 0.588 nan 8.250 nan 0.000 0.433 315 I N 2.513 123.201 120.570 0.197 0.000 2.365 315 I HA 0.061 4.232 4.170 0.001 0.000 0.291 315 I C 0.489 176.770 176.117 0.273 0.000 1.004 315 I CA -0.379 61.069 61.300 0.247 0.000 1.311 315 I CB 1.800 39.996 38.000 0.326 0.000 1.401 315 I HN 0.567 nan 8.210 nan 0.000 0.491 316 S N 6.390 122.251 115.700 0.268 0.000 2.510 316 S HA 0.143 4.613 4.470 0.001 0.000 0.279 316 S C 1.028 175.857 174.600 0.383 0.000 1.284 316 S CA -0.550 57.822 58.200 0.288 0.000 1.059 316 S CB 0.517 63.853 63.200 0.227 0.000 0.901 316 S HN 0.515 nan 8.310 nan 0.000 0.491 317 M N 3.627 123.470 119.600 0.405 0.000 2.541 317 M HA 0.078 4.558 4.480 0.001 0.000 0.252 317 M C 1.182 177.640 176.300 0.263 0.000 1.125 317 M CA 0.489 56.000 55.300 0.353 0.000 1.091 317 M CB -1.515 31.160 32.600 0.124 0.000 1.420 317 M HN 0.626 nan 8.290 nan 0.000 0.486 318 D N 0.572 121.210 120.400 0.397 0.000 2.154 318 D HA -0.199 4.442 4.640 0.001 0.000 0.190 318 D C 2.052 178.460 176.300 0.180 0.000 1.003 318 D CA 1.480 55.731 54.000 0.419 0.000 0.849 318 D CB -0.089 40.979 40.800 0.445 0.000 0.942 318 D HN 0.132 nan 8.370 nan 0.000 0.446 319 V N -0.581 119.381 119.914 0.079 0.000 2.392 319 V HA -0.255 3.865 4.120 0.001 0.000 0.249 319 V C 1.685 177.654 176.094 -0.208 0.000 1.059 319 V CA 1.623 63.841 62.300 -0.136 0.000 1.051 319 V CB -0.400 31.272 31.823 -0.252 0.000 0.658 319 V HN 0.195 nan 8.190 nan 0.000 0.455 320 F N -0.695 119.313 119.950 0.097 0.000 2.187 320 F HA -0.039 4.489 4.527 0.001 0.000 0.295 320 F C 2.266 178.115 175.800 0.082 0.000 1.091 320 F CA 1.775 59.885 58.000 0.183 0.000 1.308 320 F CB -0.590 38.503 39.000 0.155 0.000 1.030 320 F HN 0.015 nan 8.300 nan 0.000 0.487 321 V N 0.136 120.089 119.914 0.065 0.000 2.358 321 V HA -0.230 3.890 4.120 0.001 0.000 0.246 321 V C 2.351 178.459 176.094 0.023 0.000 1.047 321 V CA 1.607 63.871 62.300 -0.059 0.000 1.035 321 V CB -0.692 30.865 31.823 -0.443 0.000 0.658 321 V HN 0.217 nan 8.190 nan 0.000 0.452 322 R N 0.266 120.707 120.500 -0.098 0.000 2.094 322 R HA -0.245 4.095 4.340 0.001 0.000 0.239 322 R C 2.478 178.628 176.300 -0.249 0.000 1.137 322 R CA 2.196 58.077 56.100 -0.367 0.000 0.943 322 R CB -0.364 29.657 30.300 -0.464 0.000 0.850 322 R HN 0.473 nan 8.270 nan 0.000 0.433 323 K N -0.352 119.890 120.400 -0.263 0.000 2.062 323 K HA -0.075 4.245 4.320 0.001 0.000 0.205 323 K C 1.396 177.696 176.600 -0.501 0.000 1.051 323 K CA 1.340 57.354 56.287 -0.454 0.000 0.941 323 K CB 0.133 32.212 32.500 -0.701 0.000 0.719 323 K HN 0.071 nan 8.250 nan 0.000 0.440 324 F N -0.062 119.880 119.950 -0.014 0.000 2.717 324 F HA 0.212 4.740 4.527 0.001 0.000 0.297 324 F C 0.435 176.228 175.800 -0.011 0.000 1.113 324 F CA -0.272 57.731 58.000 0.006 0.000 1.319 324 F CB 0.799 39.829 39.000 0.050 0.000 1.097 324 F HN -0.110 nan 8.300 nan 0.000 0.595 325 Q N 1.077 120.945 119.800 0.113 0.000 2.719 325 Q HA 0.167 4.507 4.340 0.001 0.000 0.376 325 Q C -2.040 173.998 176.000 0.064 0.000 0.856 325 Q CA -1.441 54.401 55.803 0.065 0.000 1.038 325 Q CB 0.782 29.533 28.738 0.022 0.000 1.418 325 Q HN 0.048 nan 8.270 nan 0.000 0.395 326 P HA -0.234 nan 4.420 nan 0.000 0.220 326 P C 1.011 178.361 177.300 0.084 0.000 1.148 326 P CA 1.414 64.528 63.100 0.023 0.000 0.803 326 P CB 0.377 32.056 31.700 -0.035 0.000 0.782 327 E N 0.660 120.900 120.200 0.067 0.000 2.435 327 E HA -0.091 4.259 4.350 0.001 0.000 0.195 327 E C 1.625 178.277 176.600 0.086 0.000 1.029 327 E CA 0.527 56.967 56.400 0.067 0.000 0.865 327 E CB -0.416 29.308 29.700 0.040 0.000 0.833 327 E HN 0.274 nan 8.360 nan 0.000 0.510 328 R N -0.729 119.833 120.500 0.102 0.000 2.334 328 R HA 0.101 4.441 4.340 0.001 0.000 0.212 328 R C 1.545 177.959 176.300 0.189 0.000 0.897 328 R CA 0.054 56.221 56.100 0.111 0.000 1.056 328 R CB -0.177 30.162 30.300 0.065 0.000 1.046 328 R HN 0.092 nan 8.270 nan 0.000 0.513 329 Y N 2.398 122.757 120.300 0.099 0.000 2.145 329 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 329 Y C 2.303 178.337 175.900 0.223 0.000 1.145 329 Y CA 1.667 59.874 58.100 0.179 0.000 1.148 329 Y CB 0.049 38.580 38.460 0.118 0.000 0.981 329 Y HN -0.175 nan 8.280 nan 0.000 0.507 330 K N -0.374 120.107 120.400 0.134 0.000 2.057 330 K HA -0.200 4.120 4.320 0.001 0.000 0.207 330 K C 2.089 178.679 176.600 -0.016 0.000 1.049 330 K CA 1.468 57.768 56.287 0.020 0.000 0.931 330 K CB -0.456 32.088 32.500 0.075 0.000 0.714 330 K HN 0.354 nan 8.250 nan 0.000 0.440 331 L N 0.168 121.416 121.223 0.042 0.000 2.017 331 L HA -0.167 4.173 4.340 0.001 0.000 0.208 331 L C 2.037 178.932 176.870 0.042 0.000 1.073 331 L CA 1.826 56.687 54.840 0.035 0.000 0.745 331 L CB -0.613 41.480 42.059 0.058 0.000 0.894 331 L HN 0.408 nan 8.230 nan 0.000 0.432 332 W N 0.593 121.825 121.300 -0.114 0.000 2.338 332 W HA -0.281 4.380 4.660 0.001 0.000 0.304 332 W C 2.561 178.973 176.519 -0.178 0.000 1.212 332 W CA 2.138 59.404 57.345 -0.131 0.000 1.264 332 W CB -0.201 29.187 29.460 -0.120 0.000 1.142 332 W HN 0.016 nan 8.180 nan 0.000 0.512 333 K N 0.557 120.763 120.400 -0.323 0.000 2.009 333 K HA -0.102 4.218 4.320 0.001 0.000 0.210 333 K C 2.189 178.563 176.600 -0.378 0.000 1.049 333 K CA 2.141 58.116 56.287 -0.519 0.000 0.929 333 K CB -1.077 31.163 32.500 -0.432 0.000 0.714 333 K HN 0.093 nan 8.250 nan 0.000 0.440 334 A N -0.855 121.829 122.820 -0.227 0.000 2.216 334 A HA 0.134 4.455 4.320 0.001 0.000 0.214 334 A C 1.405 178.889 177.584 -0.166 0.000 1.160 334 A CA 1.342 53.283 52.037 -0.161 0.000 0.725 334 A CB -0.701 18.243 19.000 -0.093 0.000 0.784 334 A HN 0.521 nan 8.150 nan 0.000 0.472 335 G N -1.079 107.589 108.800 -0.220 0.000 2.141 335 G HA2 -0.240 3.721 3.960 0.001 0.000 0.242 335 G HA3 -0.240 3.721 3.960 0.001 0.000 0.242 335 G C 0.513 175.352 174.900 -0.101 0.000 0.982 335 G CA 0.520 45.506 45.100 -0.189 0.000 0.662 335 G HN 0.560 nan 8.290 nan 0.000 0.527 336 K N 0.150 120.510 120.400 -0.067 0.000 2.440 336 K HA 0.151 4.472 4.320 0.001 0.000 0.206 336 K C -0.226 176.378 176.600 0.006 0.000 1.025 336 K CA -0.438 55.831 56.287 -0.029 0.000 1.135 336 K CB 0.704 33.188 32.500 -0.027 0.000 0.856 336 K HN 0.240 nan 8.250 nan 0.000 0.502 337 D N 2.668 123.093 120.400 0.042 0.000 2.374 337 D HA 0.008 4.648 4.640 0.001 0.000 0.240 337 D C -0.404 175.917 176.300 0.035 0.000 1.229 337 D CA -0.107 53.937 54.000 0.073 0.000 0.895 337 D CB 0.439 41.349 40.800 0.185 0.000 1.046 337 D HN 0.189 nan 8.370 nan 0.000 0.498 338 N N 1.234 119.936 118.700 0.004 0.000 2.546 338 N HA 0.046 4.787 4.740 0.001 0.000 0.286 338 N C -0.606 174.882 175.510 -0.037 0.000 1.259 338 N CA -0.593 52.446 53.050 -0.018 0.000 0.939 338 N CB 0.319 38.793 38.487 -0.021 0.000 1.243 338 N HN -0.055 nan 8.380 nan 0.000 0.511 339 T N 0.260 114.788 114.554 -0.044 0.000 2.867 339 T HA 0.112 4.463 4.350 0.001 0.000 0.297 339 T C 0.248 174.880 174.700 -0.113 0.000 0.989 339 T CA -0.218 61.836 62.100 -0.077 0.000 1.159 339 T CB 0.923 69.736 68.868 -0.092 0.000 0.928 339 T HN 0.045 nan 8.240 nan 0.000 0.538 340 V N 5.368 125.210 119.914 -0.121 0.000 2.465 340 V HA 0.307 4.427 4.120 0.001 0.000 0.279 340 V C 0.554 176.516 176.094 -0.221 0.000 1.045 340 V CA -0.744 61.462 62.300 -0.157 0.000 0.938 340 V CB 1.024 32.776 31.823 -0.119 0.000 0.986 340 V HN 0.760 nan 8.190 nan 0.000 0.467 341 I N 4.135 124.503 120.570 -0.337 0.000 2.416 341 I HA 0.171 4.342 4.170 0.001 0.000 0.288 341 I C 0.192 176.019 176.117 -0.482 0.000 1.051 341 I CA 0.092 61.104 61.300 -0.479 0.000 1.375 341 I CB 0.737 38.255 38.000 -0.803 0.000 1.407 341 I HN 0.569 nan 8.210 nan 0.000 0.516 342 D N 6.156 126.363 120.400 -0.321 0.000 2.428 342 D HA 0.101 4.742 4.640 0.001 0.000 0.221 342 D C 1.050 177.273 176.300 -0.128 0.000 1.123 342 D CA -0.194 53.681 54.000 -0.209 0.000 0.869 342 D CB 0.540 41.285 40.800 -0.091 0.000 1.032 342 D HN 0.416 nan 8.370 nan 0.000 0.506 343 H N 1.908 121.008 119.070 0.050 0.000 2.545 343 H HA -0.076 4.480 4.556 0.001 0.000 0.282 343 H C 1.657 177.068 175.328 0.138 0.000 1.020 343 H CA 1.509 57.648 56.048 0.151 0.000 1.243 343 H CB -0.025 29.822 29.762 0.140 0.000 1.377 343 H HN 0.489 nan 8.280 nan 0.000 0.581 344 T N -1.539 113.112 114.554 0.163 0.000 3.067 344 T HA 0.081 4.432 4.350 0.001 0.000 0.261 344 T C 1.067 175.908 174.700 0.235 0.000 1.110 344 T CA -0.081 62.079 62.100 0.100 0.000 1.113 344 T CB -0.180 68.706 68.868 0.030 0.000 0.917 344 T HN 0.030 nan 8.240 nan 0.000 0.499 345 L N 3.397 124.742 121.223 0.203 0.000 2.367 345 L HA 0.366 4.706 4.340 0.001 0.000 0.275 345 L C -1.944 174.984 176.870 0.097 0.000 1.129 345 L CA -2.331 52.599 54.840 0.151 0.000 0.839 345 L CB 0.644 42.737 42.059 0.055 0.000 1.133 345 L HN 0.094 nan 8.230 nan 0.000 0.453 346 P HA 0.037 nan 4.420 nan 0.000 0.274 346 P C -0.202 177.018 177.300 -0.134 0.000 1.256 346 P CA -0.449 62.473 63.100 -0.297 0.000 0.795 346 P CB 0.593 32.212 31.700 -0.134 0.000 1.038 347 T N 1.617 116.097 114.554 -0.124 0.000 2.926 347 T HA 0.113 4.463 4.350 0.001 0.000 0.307 347 T C -1.124 173.566 174.700 -0.016 0.000 1.059 347 T CA -1.441 60.640 62.100 -0.030 0.000 1.122 347 T CB -0.220 68.650 68.868 0.004 0.000 0.972 347 T HN 0.332 nan 8.240 nan 0.000 0.545 348 P HA -0.071 nan 4.420 nan 0.000 0.218 348 P C 0.865 178.167 177.300 0.003 0.000 1.149 348 P CA 1.068 64.168 63.100 -0.000 0.000 0.817 348 P CB 0.189 31.889 31.700 -0.000 0.000 0.785 349 E N 0.539 120.739 120.200 0.000 0.000 2.273 349 E HA -0.133 4.217 4.350 0.001 0.000 0.198 349 E C 2.095 178.717 176.600 0.038 0.000 1.002 349 E CA 1.408 57.810 56.400 0.003 0.000 0.828 349 E CB -0.855 28.843 29.700 -0.004 0.000 0.747 349 E HN 0.278 nan 8.360 nan 0.000 0.491 350 A N 0.620 123.486 122.820 0.076 0.000 2.206 350 A HA 0.167 4.487 4.320 0.001 0.000 0.211 350 A C 2.224 179.895 177.584 0.144 0.000 1.158 350 A CA 0.932 53.085 52.037 0.194 0.000 0.761 350 A CB -0.383 18.687 19.000 0.118 0.000 0.801 350 A HN 0.279 nan 8.150 nan 0.000 0.473 351 A N 0.218 123.060 122.820 0.038 0.000 1.940 351 A HA -0.230 4.091 4.320 0.001 0.000 0.219 351 A C 1.866 179.424 177.584 -0.043 0.000 1.176 351 A CA 1.798 53.840 52.037 0.009 0.000 0.631 351 A CB -0.551 18.444 19.000 -0.009 0.000 0.814 351 A HN 0.673 nan 8.150 nan 0.000 0.446 352 E N -1.105 118.999 120.200 -0.159 0.000 2.136 352 E HA -0.274 4.076 4.350 0.001 0.000 0.208 352 E C 1.490 177.859 176.600 -0.386 0.000 1.035 352 E CA 2.198 58.370 56.400 -0.379 0.000 0.838 352 E CB -0.251 29.011 29.700 -0.729 0.000 0.748 352 E HN 0.748 nan 8.360 nan 0.000 0.459 353 F N -0.198 119.774 119.950 0.037 0.000 2.374 353 F HA 0.176 4.704 4.527 0.001 0.000 0.291 353 F C 1.208 177.036 175.800 0.046 0.000 1.084 353 F CA -0.326 57.711 58.000 0.062 0.000 1.413 353 F CB -0.016 39.053 39.000 0.116 0.000 1.099 353 F HN -0.098 nan 8.300 nan 0.000 0.534 354 L N 0.000 121.342 121.223 0.198 0.000 2.949 354 L HA 0.000 4.340 4.340 0.001 0.000 0.249 354 L CA 0.000 54.911 54.840 0.118 0.000 0.813 354 L CB 0.000 42.112 42.059 0.089 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502