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 3fmh_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.057 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 1.443 121.991 120.500 0.079 0.000 2.401 5 R HA 0.315 4.663 4.340 0.013 0.000 0.299 5 R C -1.714 174.660 176.300 0.123 0.000 1.064 5 R CA -0.913 55.266 56.100 0.131 0.000 1.000 5 R CB 0.136 30.525 30.300 0.148 0.000 0.973 5 R HN 0.321 nan 8.270 nan 0.000 0.438 6 P HA 0.081 nan 4.420 nan 0.000 0.274 6 P C -0.835 176.534 177.300 0.115 0.000 1.256 6 P CA -0.305 62.803 63.100 0.013 0.000 0.795 6 P CB 0.608 32.203 31.700 -0.176 0.000 1.038 7 T N 1.427 116.005 114.554 0.042 0.000 2.832 7 T HA 0.352 4.709 4.350 0.013 0.000 0.296 7 T C -0.055 174.703 174.700 0.097 0.000 0.968 7 T CA 0.261 62.441 62.100 0.134 0.000 1.107 7 T CB -0.269 68.643 68.868 0.073 0.000 0.916 7 T HN 0.109 nan 8.240 nan 0.000 0.517 8 F N 2.659 122.634 119.950 0.042 0.000 2.432 8 F HA 0.576 5.110 4.527 0.013 0.000 0.329 8 F C 0.105 175.995 175.800 0.151 0.000 1.076 8 F CA -1.208 56.820 58.000 0.047 0.000 1.018 8 F CB 1.028 40.025 39.000 -0.006 0.000 1.201 8 F HN 0.592 nan 8.300 nan 0.000 0.489 9 Y N -0.665 119.723 120.300 0.146 0.000 2.545 9 Y HA 0.832 5.389 4.550 0.013 0.000 0.348 9 Y C -1.024 174.964 175.900 0.147 0.000 1.002 9 Y CA -1.640 56.531 58.100 0.118 0.000 1.039 9 Y CB 1.327 39.824 38.460 0.062 0.000 1.271 9 Y HN 0.507 nan 8.280 nan 0.000 0.467 10 R N 1.993 122.572 120.500 0.132 0.000 2.668 10 R HA 0.556 4.904 4.340 0.013 0.000 0.279 10 R C -1.314 175.045 176.300 0.098 0.000 0.976 10 R CA -0.972 55.174 56.100 0.076 0.000 0.978 10 R CB 1.846 32.218 30.300 0.120 0.000 1.133 10 R HN 0.852 nan 8.270 nan 0.000 0.484 11 Q N 0.978 120.836 119.800 0.096 0.000 2.403 11 Q HA 0.107 4.455 4.340 0.013 0.000 0.267 11 Q C -1.744 174.335 176.000 0.132 0.000 0.991 11 Q CA -0.469 55.398 55.803 0.106 0.000 0.906 11 Q CB 2.265 31.043 28.738 0.067 0.000 1.422 11 Q HN 0.597 nan 8.270 nan 0.000 0.400 12 E N 3.705 123.964 120.200 0.099 0.000 2.200 12 E HA 0.334 4.692 4.350 0.013 0.000 0.283 12 E C -0.584 176.031 176.600 0.025 0.000 1.015 12 E CA 0.123 56.585 56.400 0.103 0.000 0.819 12 E CB 0.829 30.580 29.700 0.085 0.000 1.081 12 E HN 0.641 nan 8.360 nan 0.000 0.397 13 L N 3.124 124.345 121.223 -0.004 0.000 3.534 13 L HA 0.218 4.566 4.340 0.013 0.000 0.174 13 L C 0.239 177.068 176.870 -0.070 0.000 1.215 13 L CA -0.281 54.452 54.840 -0.178 0.000 0.857 13 L CB 0.190 41.867 42.059 -0.638 0.000 1.502 13 L HN 0.389 nan 8.230 nan 0.000 0.614 14 N N 1.425 120.137 118.700 0.021 0.000 3.298 14 N HA 0.076 4.824 4.740 0.013 0.000 0.292 14 N C -0.465 175.141 175.510 0.161 0.000 1.271 14 N CA -0.096 53.026 53.050 0.121 0.000 1.184 14 N CB 0.284 38.893 38.487 0.204 0.000 1.452 14 N HN 0.170 nan 8.380 nan 0.000 0.534 15 K N -1.727 118.735 120.400 0.103 0.000 3.495 15 K HA -0.172 4.156 4.320 0.013 0.000 0.315 15 K C -0.347 176.320 176.600 0.112 0.000 1.301 15 K CA 1.163 57.503 56.287 0.088 0.000 0.985 15 K CB -2.244 30.294 32.500 0.063 0.000 1.244 15 K HN 0.467 nan 8.250 nan 0.000 0.433 16 T N -0.005 114.661 114.554 0.187 0.000 2.901 16 T HA 0.678 5.036 4.350 0.013 0.000 0.293 16 T C 0.421 175.296 174.700 0.293 0.000 1.084 16 T CA -0.864 61.352 62.100 0.193 0.000 1.008 16 T CB 2.106 71.060 68.868 0.143 0.000 1.170 16 T HN 0.071 nan 8.240 nan 0.000 0.509 17 I N 1.717 122.419 120.570 0.221 0.000 2.322 17 I HA 0.225 4.403 4.170 0.013 0.000 0.292 17 I C -0.786 175.531 176.117 0.334 0.000 1.060 17 I CA -0.366 61.085 61.300 0.252 0.000 1.309 17 I CB 0.430 38.522 38.000 0.154 0.000 1.415 17 I HN 0.491 nan 8.210 nan 0.000 0.492 18 W N 5.928 127.299 121.300 0.119 0.000 2.335 18 W HA 0.336 5.003 4.660 0.012 0.000 0.306 18 W C 0.424 176.985 176.519 0.071 0.000 1.216 18 W CA -0.494 56.970 57.345 0.199 0.000 1.237 18 W CB 0.515 30.074 29.460 0.165 0.000 1.243 18 W HN 0.387 nan 8.180 nan 0.000 0.493 19 E N 3.406 123.747 120.200 0.234 0.000 2.141 19 E HA 0.460 4.818 4.350 0.013 0.000 0.259 19 E C -1.065 175.564 176.600 0.047 0.000 0.883 19 E CA -0.502 55.964 56.400 0.110 0.000 0.744 19 E CB 0.899 30.698 29.700 0.164 0.000 1.150 19 E HN 0.337 nan 8.360 nan 0.000 0.420 20 V N 1.489 121.332 119.914 -0.118 0.000 3.040 20 V HA 0.717 4.845 4.120 0.013 0.000 0.312 20 V C -2.782 172.923 176.094 -0.647 0.000 1.115 20 V CA -2.902 59.169 62.300 -0.382 0.000 0.998 20 V CB 1.609 33.318 31.823 -0.190 0.000 1.042 20 V HN 0.500 nan 8.190 nan 0.000 0.433 21 P HA 0.196 nan 4.420 nan 0.000 0.267 21 P C 0.607 177.742 177.300 -0.276 0.000 1.200 21 P CA 0.188 62.728 63.100 -0.933 0.000 0.772 21 P CB 0.442 31.552 31.700 -0.984 0.000 0.855 22 E N 2.325 122.443 120.200 -0.138 0.000 2.171 22 E HA -0.289 4.068 4.350 0.013 0.000 0.197 22 E C 1.885 178.414 176.600 -0.119 0.000 0.997 22 E CA 1.094 57.476 56.400 -0.031 0.000 0.810 22 E CB -0.209 29.425 29.700 -0.110 0.000 0.738 22 E HN 0.508 nan 8.360 nan 0.000 0.467 23 R N 0.649 120.966 120.500 -0.306 0.000 2.139 23 R HA -0.162 4.185 4.340 0.013 0.000 0.243 23 R C 0.261 176.315 176.300 -0.410 0.000 1.145 23 R CA 1.084 56.927 56.100 -0.427 0.000 0.976 23 R CB -0.662 29.253 30.300 -0.642 0.000 0.866 23 R HN 0.158 nan 8.270 nan 0.000 0.449 24 Y N 2.120 122.398 120.300 -0.037 0.000 2.383 24 Y HA 0.258 4.816 4.550 0.012 0.000 0.344 24 Y C 0.399 176.397 175.900 0.163 0.000 0.986 24 Y CA -0.855 57.265 58.100 0.033 0.000 1.175 24 Y CB 0.919 39.388 38.460 0.015 0.000 1.152 24 Y HN 0.026 nan 8.280 nan 0.000 0.511 25 Q N 1.813 121.791 119.800 0.295 0.000 2.416 25 Q HA 0.310 4.657 4.340 0.013 0.000 0.279 25 Q C -0.252 175.895 176.000 0.245 0.000 1.101 25 Q CA -1.005 54.954 55.803 0.259 0.000 0.830 25 Q CB 1.702 30.552 28.738 0.186 0.000 1.402 25 Q HN 0.731 nan 8.270 nan 0.000 0.445 26 N N 0.166 118.973 118.700 0.177 0.000 2.738 26 N HA -0.198 4.550 4.740 0.013 0.000 0.249 26 N C -0.905 174.663 175.510 0.097 0.000 1.047 26 N CA 0.390 53.510 53.050 0.118 0.000 0.707 26 N CB -1.556 36.989 38.487 0.096 0.000 0.937 26 N HN 0.388 nan 8.380 nan 0.000 0.545 27 L N 0.232 121.507 121.223 0.087 0.000 2.462 27 L HA 0.218 4.566 4.340 0.013 0.000 0.272 27 L C 0.876 177.703 176.870 -0.071 0.000 1.166 27 L CA 0.917 55.755 54.840 -0.004 0.000 0.880 27 L CB 1.031 43.057 42.059 -0.055 0.000 1.142 27 L HN 0.216 nan 8.230 nan 0.000 0.473 28 S N 4.409 120.051 115.700 -0.096 0.000 2.677 28 S HA 0.559 5.037 4.470 0.013 0.000 0.283 28 S C -2.658 171.865 174.600 -0.129 0.000 1.159 28 S CA -1.333 56.808 58.200 -0.098 0.000 1.001 28 S CB 1.442 64.618 63.200 -0.040 0.000 1.032 28 S HN 0.210 nan 8.310 nan 0.000 0.487 29 P HA 0.050 nan 4.420 nan 0.000 0.262 29 P C 0.355 177.614 177.300 -0.068 0.000 1.182 29 P CA -0.029 62.990 63.100 -0.134 0.000 0.761 29 P CB 0.473 32.104 31.700 -0.115 0.000 0.795 30 V N 0.340 120.226 119.914 -0.046 0.000 3.252 30 V HA 0.652 4.780 4.120 0.013 0.000 0.320 30 V C 0.573 176.660 176.094 -0.011 0.000 1.459 30 V CA 0.334 62.622 62.300 -0.020 0.000 1.095 30 V CB -0.259 31.559 31.823 -0.009 0.000 0.997 30 V HN 0.819 nan 8.190 nan 0.000 0.469 31 G N 1.122 109.917 108.800 -0.009 0.000 2.362 31 G HA2 0.182 4.150 3.960 0.013 0.000 0.517 31 G HA3 0.182 4.150 3.960 0.013 0.000 0.517 31 G C -0.408 174.495 174.900 0.005 0.000 1.256 31 G CA -0.229 44.868 45.100 -0.003 0.000 1.027 31 G HN 1.422 nan 8.290 nan 0.000 0.491 32 S N -0.599 115.097 115.700 -0.007 0.000 2.565 32 S HA 0.880 5.358 4.470 0.013 0.000 0.290 32 S C 0.596 175.169 174.600 -0.045 0.000 1.150 32 S CA 0.530 58.721 58.200 -0.016 0.000 1.058 32 S CB 1.790 64.975 63.200 -0.024 0.000 1.032 32 S HN 2.213 nan 8.310 nan 0.000 0.510 33 G N -0.022 108.737 108.800 -0.069 0.000 3.016 33 G HA2 0.682 4.649 3.960 0.013 0.000 0.270 33 G HA3 0.682 4.649 3.960 0.013 0.000 0.270 33 G C -0.476 174.296 174.900 -0.213 0.000 1.352 33 G CA -0.871 44.156 45.100 -0.121 0.000 1.060 33 G HN 1.192 nan 8.290 nan 0.000 0.538 34 A N -0.960 121.667 122.820 -0.322 0.000 2.476 34 A HA 0.470 4.798 4.320 0.013 0.000 0.275 34 A C -0.130 177.135 177.584 -0.531 0.000 1.133 34 A CA 0.128 51.787 52.037 -0.629 0.000 0.797 34 A CB -1.028 17.526 19.000 -0.743 0.000 1.081 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 Y N -0.546 119.644 120.300 -0.183 0.000 4.490 35 Y HA -0.195 4.363 4.550 0.012 0.000 0.233 35 Y C 0.904 176.695 175.900 -0.182 0.000 1.101 35 Y CA 1.078 59.060 58.100 -0.196 0.000 2.010 35 Y CB -1.770 36.544 38.460 -0.242 0.000 1.622 35 Y HN 1.598 nan 8.280 nan 0.000 0.675 36 G N -1.212 107.550 108.800 -0.063 0.000 2.451 36 G HA2 0.559 4.527 3.960 0.013 0.000 0.292 36 G HA3 0.559 4.527 3.960 0.013 0.000 0.292 36 G C -0.876 174.002 174.900 -0.035 0.000 1.427 36 G CA -0.467 44.586 45.100 -0.078 0.000 0.792 36 G HN 0.694 nan 8.290 nan 0.000 0.498 37 S N -1.221 114.497 115.700 0.030 0.000 2.617 37 S HA 0.789 5.267 4.470 0.013 0.000 0.283 37 S C -0.331 174.404 174.600 0.224 0.000 1.189 37 S CA -0.712 57.563 58.200 0.126 0.000 1.036 37 S CB 1.867 65.189 63.200 0.204 0.000 1.014 37 S HN 1.045 nan 8.310 nan 0.000 0.522 38 V N 1.158 121.167 119.914 0.159 0.000 2.513 38 V HA 0.463 4.590 4.120 0.013 0.000 0.299 38 V C -0.241 175.895 176.094 0.070 0.000 1.035 38 V CA -0.738 61.655 62.300 0.155 0.000 0.889 38 V CB 1.141 32.999 31.823 0.058 0.000 0.988 38 V HN 1.134 nan 8.190 nan 0.000 0.440 39 C N 3.643 122.968 119.300 0.042 0.000 2.411 39 C HA 0.838 5.306 4.460 0.013 0.000 0.330 39 C C 0.819 175.791 174.990 -0.029 0.000 1.224 39 C CA -0.695 58.242 59.018 -0.136 0.000 1.770 39 C CB 1.111 28.578 27.740 -0.456 0.000 2.297 39 C HN 1.030 nan 8.230 nan 0.000 0.507 40 A N 2.363 125.167 122.820 -0.027 0.000 2.340 40 A HA 0.840 5.168 4.320 0.013 0.000 0.268 40 A C -0.007 177.601 177.584 0.040 0.000 1.100 40 A CA 0.128 52.177 52.037 0.021 0.000 0.803 40 A CB 0.396 19.413 19.000 0.028 0.000 1.043 40 A HN 1.549 nan 8.150 nan 0.000 0.488 41 A N 0.537 123.412 122.820 0.092 0.000 2.610 41 A HA 0.642 4.970 4.320 0.013 0.000 0.291 41 A C -1.384 176.345 177.584 0.242 0.000 1.086 41 A CA -0.478 51.652 52.037 0.156 0.000 0.677 41 A CB 0.744 19.834 19.000 0.151 0.000 1.278 41 A HN 1.438 nan 8.150 nan 0.000 0.414 42 F N 1.605 121.630 119.950 0.124 0.000 2.385 42 F HA 0.512 5.047 4.527 0.013 0.000 0.360 42 F C -0.160 175.733 175.800 0.156 0.000 1.122 42 F CA -0.739 57.329 58.000 0.113 0.000 1.090 42 F CB 1.104 40.144 39.000 0.067 0.000 1.150 42 F HN 0.540 nan 8.300 nan 0.000 0.472 43 D N 4.180 124.315 120.400 -0.442 0.000 2.393 43 D HA 0.074 4.722 4.640 0.013 0.000 0.232 43 D C 1.254 177.088 176.300 -0.777 0.000 1.192 43 D CA 0.084 53.855 54.000 -0.382 0.000 0.882 43 D CB 1.085 41.824 40.800 -0.102 0.000 1.038 43 D HN 0.679 nan 8.370 nan 0.000 0.499 44 T N 1.245 115.478 114.554 -0.535 0.000 3.007 44 T HA -0.091 4.267 4.350 0.013 0.000 0.270 44 T C 1.470 176.026 174.700 -0.239 0.000 1.107 44 T CA 0.629 62.532 62.100 -0.328 0.000 1.118 44 T CB 0.088 68.922 68.868 -0.057 0.000 0.889 44 T HN 0.188 nan 8.240 nan 0.000 0.506 45 K N 1.318 121.554 120.400 -0.273 0.000 2.116 45 K HA 0.023 4.351 4.320 0.013 0.000 0.203 45 K C 2.558 179.073 176.600 -0.142 0.000 1.052 45 K CA 1.714 57.890 56.287 -0.185 0.000 0.952 45 K CB -0.354 32.028 32.500 -0.197 0.000 0.729 45 K HN 0.704 nan 8.250 nan 0.000 0.446 46 T N -3.840 110.609 114.554 -0.175 0.000 2.990 46 T HA 0.206 4.564 4.350 0.013 0.000 0.250 46 T C 1.353 175.989 174.700 -0.108 0.000 1.041 46 T CA 0.661 62.697 62.100 -0.108 0.000 1.010 46 T CB 0.557 69.382 68.868 -0.073 0.000 1.003 46 T HN 0.266 nan 8.240 nan 0.000 0.499 47 G N 1.534 110.190 108.800 -0.241 0.000 2.148 47 G HA2 -0.211 3.757 3.960 0.013 0.000 0.254 47 G HA3 -0.211 3.757 3.960 0.013 0.000 0.254 47 G C -0.090 174.764 174.900 -0.077 0.000 0.981 47 G CA 0.326 45.332 45.100 -0.156 0.000 0.670 47 G HN 0.638 nan 8.290 nan 0.000 0.528 48 L N -0.034 121.091 121.223 -0.164 0.000 2.357 48 L HA 0.553 4.901 4.340 0.013 0.000 0.273 48 L C 1.185 178.068 176.870 0.021 0.000 1.080 48 L CA -1.004 53.836 54.840 0.000 0.000 0.803 48 L CB 0.908 42.980 42.059 0.022 0.000 1.174 48 L HN 0.067 nan 8.230 nan 0.000 0.443 49 R N 1.691 122.288 120.500 0.161 0.000 2.298 49 R HA 0.420 4.768 4.340 0.013 0.000 0.310 49 R C -0.701 175.670 176.300 0.120 0.000 1.068 49 R CA -0.379 55.831 56.100 0.184 0.000 0.957 49 R CB 1.078 31.492 30.300 0.190 0.000 1.003 49 R HN 0.486 nan 8.270 nan 0.000 0.454 50 V N -0.681 119.292 119.914 0.098 0.000 2.960 50 V HA 0.880 5.008 4.120 0.013 0.000 0.315 50 V C -0.385 175.735 176.094 0.044 0.000 1.087 50 V CA -1.232 61.099 62.300 0.051 0.000 0.982 50 V CB 1.996 33.833 31.823 0.025 0.000 1.039 50 V HN 0.773 nan 8.190 nan 0.000 0.437 51 A N 2.582 125.418 122.820 0.026 0.000 2.271 51 A HA 0.810 5.138 4.320 0.013 0.000 0.317 51 A C -0.546 177.046 177.584 0.013 0.000 1.245 51 A CA -0.600 51.453 52.037 0.028 0.000 0.857 51 A CB 1.091 20.111 19.000 0.033 0.000 1.175 51 A HN 1.283 nan 8.150 nan 0.000 0.512 52 V N 3.213 123.163 119.914 0.061 0.000 2.384 52 V HA 0.386 4.514 4.120 0.013 0.000 0.287 52 V C 0.144 176.385 176.094 0.245 0.000 1.020 52 V CA -0.559 61.813 62.300 0.121 0.000 0.850 52 V CB 1.318 33.268 31.823 0.212 0.000 0.987 52 V HN 0.892 nan 8.190 nan 0.000 0.436 53 K N 4.523 124.966 120.400 0.071 0.000 2.265 53 K HA 0.446 4.774 4.320 0.013 0.000 0.267 53 K C -0.394 176.046 176.600 -0.266 0.000 0.994 53 K CA -0.659 55.628 56.287 0.000 0.000 0.860 53 K CB 1.064 33.523 32.500 -0.068 0.000 1.099 53 K HN 0.627 nan 8.250 nan 0.000 0.448 54 K N 6.329 126.422 120.400 -0.512 0.000 2.253 54 K HA 0.226 4.553 4.320 0.013 0.000 0.277 54 K C -0.558 175.686 176.600 -0.595 0.000 1.053 54 K CA -0.547 55.144 56.287 -0.993 0.000 0.892 54 K CB 0.577 32.014 32.500 -1.772 0.000 1.102 54 K HN 0.615 nan 8.250 nan 0.000 0.469 55 L N 3.648 124.549 121.223 -0.537 0.000 2.453 55 L HA 0.055 4.403 4.340 0.013 0.000 0.272 55 L C 0.413 177.070 176.870 -0.356 0.000 1.182 55 L CA -0.179 54.441 54.840 -0.366 0.000 0.858 55 L CB 0.900 42.743 42.059 -0.359 0.000 1.120 55 L HN 0.704 nan 8.230 nan 0.000 0.474 56 S N 2.672 118.236 115.700 -0.226 0.000 2.475 56 S HA 0.416 4.894 4.470 0.013 0.000 0.281 56 S C 0.143 174.654 174.600 -0.148 0.000 1.198 56 S CA -0.949 57.146 58.200 -0.174 0.000 1.063 56 S CB 1.232 64.378 63.200 -0.091 0.000 0.972 56 S HN 0.584 nan 8.310 nan 0.000 0.486 57 R N 1.854 122.254 120.500 -0.168 0.000 2.965 57 R HA -0.111 4.237 4.340 0.013 0.000 0.245 57 R C -1.835 174.342 176.300 -0.204 0.000 0.861 57 R CA 0.618 56.621 56.100 -0.161 0.000 0.614 57 R CB -1.427 28.800 30.300 -0.121 0.000 1.229 57 R HN 0.646 nan 8.270 nan 0.000 0.503 58 P HA -0.134 nan 4.420 nan 0.000 0.223 58 P C 0.127 176.917 177.300 -0.850 0.000 1.151 58 P CA 1.308 63.956 63.100 -0.754 0.000 0.787 58 P CB 0.196 31.183 31.700 -1.189 0.000 0.788 59 F N -0.861 119.032 119.950 -0.095 0.000 2.841 59 F HA 0.377 4.911 4.527 0.012 0.000 0.358 59 F C 2.147 177.892 175.800 -0.091 0.000 1.261 59 F CA -0.558 57.399 58.000 -0.072 0.000 1.233 59 F CB -0.053 38.887 39.000 -0.100 0.000 1.008 59 F HN -0.186 nan 8.300 nan 0.000 0.507 60 Q N 1.270 121.030 119.800 -0.066 0.000 2.079 60 Q HA -0.082 4.265 4.340 0.013 0.000 0.200 60 Q C 0.845 176.752 176.000 -0.156 0.000 0.974 60 Q CA 1.570 57.254 55.803 -0.198 0.000 0.840 60 Q CB 0.361 28.800 28.738 -0.499 0.000 0.898 60 Q HN 0.500 nan 8.270 nan 0.000 0.430 61 S N -2.564 113.066 115.700 -0.117 0.000 2.794 61 S HA 0.326 4.804 4.470 0.013 0.000 0.299 61 S C 0.810 175.457 174.600 0.077 0.000 1.179 61 S CA -0.807 57.380 58.200 -0.021 0.000 0.838 61 S CB 0.071 63.242 63.200 -0.048 0.000 1.206 61 S HN 0.228 nan 8.310 nan 0.000 0.523 62 I N 0.863 121.489 120.570 0.093 0.000 2.163 62 I HA -0.158 4.019 4.170 0.013 0.000 0.243 62 I C 1.920 178.047 176.117 0.016 0.000 1.085 62 I CA 1.170 62.550 61.300 0.133 0.000 1.347 62 I CB -0.349 37.751 38.000 0.168 0.000 1.044 62 I HN 0.568 nan 8.210 nan 0.000 0.408 63 I N 0.356 120.940 120.570 0.023 0.000 2.163 63 I HA -0.310 3.868 4.170 0.013 0.000 0.243 63 I C 2.577 178.623 176.117 -0.119 0.000 1.085 63 I CA 1.999 63.270 61.300 -0.048 0.000 1.347 63 I CB -1.735 36.267 38.000 0.002 0.000 1.044 63 I HN 0.290 nan 8.210 nan 0.000 0.408 64 H N 0.844 119.804 119.070 -0.184 0.000 2.326 64 H HA 0.007 4.571 4.556 0.013 0.000 0.301 64 H C 2.282 177.469 175.328 -0.236 0.000 1.081 64 H CA 1.692 57.595 56.048 -0.243 0.000 1.334 64 H CB -0.324 29.320 29.762 -0.198 0.000 1.385 64 H HN 0.328 nan 8.280 nan 0.000 0.504 65 A N 0.711 123.548 122.820 0.028 0.000 1.902 65 A HA -0.202 4.126 4.320 0.013 0.000 0.217 65 A C 2.201 179.725 177.584 -0.101 0.000 1.181 65 A CA 1.808 53.928 52.037 0.138 0.000 0.623 65 A CB -0.409 18.809 19.000 0.364 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 K N -0.560 119.542 120.400 -0.497 0.000 2.097 66 K HA -0.116 4.212 4.320 0.013 0.000 0.205 66 K C 2.327 178.693 176.600 -0.391 0.000 1.050 66 K CA 1.220 56.961 56.287 -0.910 0.000 0.938 66 K CB -0.173 31.658 32.500 -1.115 0.000 0.718 66 K HN 0.433 nan 8.250 nan 0.000 0.442 67 R N 0.018 120.314 120.500 -0.339 0.000 2.096 67 R HA -0.107 4.241 4.340 0.013 0.000 0.235 67 R C 1.781 177.923 176.300 -0.262 0.000 1.127 67 R CA 2.016 57.911 56.100 -0.341 0.000 0.968 67 R CB -0.249 29.695 30.300 -0.593 0.000 0.861 67 R HN 0.175 nan 8.270 nan 0.000 0.440 68 T N -0.050 114.365 114.554 -0.232 0.000 2.737 68 T HA -0.183 4.174 4.350 0.013 0.000 0.265 68 T C 1.327 176.018 174.700 -0.015 0.000 1.038 68 T CA 1.471 63.473 62.100 -0.162 0.000 1.144 68 T CB -0.469 68.245 68.868 -0.257 0.000 0.866 68 T HN 0.362 nan 8.240 nan 0.000 0.434 69 Y N 2.285 122.543 120.300 -0.069 0.000 2.145 69 Y HA -0.139 4.418 4.550 0.013 0.000 0.286 69 Y C 2.683 178.492 175.900 -0.152 0.000 1.145 69 Y CA 1.555 59.618 58.100 -0.061 0.000 1.148 69 Y CB -0.277 38.166 38.460 -0.028 0.000 0.981 69 Y HN -0.018 nan 8.280 nan 0.000 0.507 70 R N 0.480 120.905 120.500 -0.125 0.000 2.080 70 R HA -0.263 4.085 4.340 0.013 0.000 0.236 70 R C 2.379 178.656 176.300 -0.039 0.000 1.137 70 R CA 2.184 58.280 56.100 -0.006 0.000 0.943 70 R CB -0.532 29.869 30.300 0.169 0.000 0.846 70 R HN 0.587 nan 8.270 nan 0.000 0.431 71 E N 0.047 120.207 120.200 -0.067 0.000 2.077 71 E HA -0.217 4.140 4.350 0.013 0.000 0.193 71 E C 2.030 178.576 176.600 -0.090 0.000 0.989 71 E CA 1.192 57.545 56.400 -0.079 0.000 0.800 71 E CB -0.122 29.535 29.700 -0.072 0.000 0.746 71 E HN 0.298 nan 8.360 nan 0.000 0.452 72 L N 1.298 122.455 121.223 -0.110 0.000 2.046 72 L HA -0.152 4.195 4.340 0.013 0.000 0.208 72 L C 2.288 179.107 176.870 -0.085 0.000 1.077 72 L CA 1.665 56.448 54.840 -0.094 0.000 0.747 72 L CB -0.469 41.548 42.059 -0.069 0.000 0.896 72 L HN 0.053 nan 8.230 nan 0.000 0.432 73 R N -0.416 119.959 120.500 -0.208 0.000 2.083 73 R HA -0.120 4.228 4.340 0.013 0.000 0.237 73 R C 2.300 178.696 176.300 0.161 0.000 1.137 73 R CA 1.749 57.791 56.100 -0.096 0.000 0.951 73 R CB -1.062 29.037 30.300 -0.334 0.000 0.851 73 R HN 0.417 nan 8.270 nan 0.000 0.434 74 L N 0.501 121.796 121.223 0.120 0.000 1.994 74 L HA -0.188 4.159 4.340 0.013 0.000 0.208 74 L C 2.556 179.571 176.870 0.242 0.000 1.071 74 L CA 1.283 56.200 54.840 0.130 0.000 0.745 74 L CB -0.562 41.565 42.059 0.113 0.000 0.892 74 L HN 0.117 nan 8.230 nan 0.000 0.431 75 L N -0.506 120.806 121.223 0.148 0.000 2.083 75 L HA -0.230 4.117 4.340 0.013 0.000 0.209 75 L C 2.611 179.605 176.870 0.206 0.000 1.083 75 L CA 1.356 56.300 54.840 0.173 0.000 0.752 75 L CB -0.488 41.593 42.059 0.037 0.000 0.899 75 L HN 0.222 nan 8.230 nan 0.000 0.433 76 K N -1.299 119.217 120.400 0.193 0.000 2.148 76 K HA -0.186 4.142 4.320 0.013 0.000 0.204 76 K C 2.129 178.883 176.600 0.257 0.000 1.050 76 K CA 0.880 57.317 56.287 0.249 0.000 0.942 76 K CB -0.196 32.445 32.500 0.235 0.000 0.724 76 K HN 0.386 nan 8.250 nan 0.000 0.446 77 H N -0.030 119.144 119.070 0.174 0.000 2.436 77 H HA 0.061 4.625 4.556 0.012 0.000 0.294 77 H C 0.211 175.646 175.328 0.177 0.000 1.048 77 H CA 0.513 56.659 56.048 0.163 0.000 1.353 77 H CB 0.374 30.203 29.762 0.111 0.000 1.414 77 H HN -0.004 nan 8.280 nan 0.000 0.536 78 M N 2.195 121.937 119.600 0.236 0.000 2.220 78 M HA 0.092 4.579 4.480 0.013 0.000 0.343 78 M C -0.379 175.995 176.300 0.123 0.000 1.470 78 M CA 0.691 56.125 55.300 0.222 0.000 1.161 78 M CB 0.296 32.999 32.600 0.170 0.000 1.737 78 M HN 0.020 nan 8.290 nan 0.000 0.464 79 K N 2.958 123.403 120.400 0.075 0.000 2.679 79 K HA 0.378 4.706 4.320 0.013 0.000 0.188 79 K C -1.145 175.301 176.600 -0.257 0.000 1.055 79 K CA -0.302 55.964 56.287 -0.035 0.000 1.006 79 K CB 0.985 33.492 32.500 0.012 0.000 1.317 79 K HN 0.605 nan 8.250 nan 0.000 0.584 80 H N -0.452 118.340 119.070 -0.462 0.000 3.029 80 H HA 0.131 4.694 4.556 0.011 0.000 0.358 80 H C 0.284 175.416 175.328 -0.327 0.000 1.129 80 H CA -0.465 55.219 56.048 -0.606 0.000 1.230 80 H CB 1.497 30.534 29.762 -1.208 0.000 1.827 80 H HN 0.324 nan 8.280 nan 0.000 0.530 81 E N 2.045 121.935 120.200 -0.516 0.000 2.171 81 E HA -0.194 4.164 4.350 0.013 0.000 0.197 81 E C 0.249 176.785 176.600 -0.106 0.000 0.997 81 E CA 1.490 57.727 56.400 -0.271 0.000 0.810 81 E CB 0.052 29.572 29.700 -0.299 0.000 0.738 81 E HN 0.579 nan 8.360 nan 0.000 0.467 82 N N -0.307 118.451 118.700 0.097 0.000 2.251 82 N HA 0.080 4.828 4.740 0.013 0.000 0.217 82 N C -1.211 174.294 175.510 -0.009 0.000 1.124 82 N CA -0.232 52.843 53.050 0.043 0.000 0.843 82 N CB 1.246 39.738 38.487 0.009 0.000 1.024 82 N HN -0.158 nan 8.380 nan 0.000 0.501 83 V N 1.113 121.024 119.914 -0.005 0.000 2.709 83 V HA 0.302 4.430 4.120 0.013 0.000 0.308 83 V C -0.135 176.003 176.094 0.073 0.000 1.062 83 V CA -1.093 61.181 62.300 -0.043 0.000 0.901 83 V CB 2.200 33.886 31.823 -0.227 0.000 1.003 83 V HN 0.015 nan 8.190 nan 0.000 0.425 84 I N 3.758 124.455 120.570 0.211 0.000 2.752 84 I HA 0.439 4.617 4.170 0.013 0.000 0.289 84 I C 0.899 177.175 176.117 0.264 0.000 1.197 84 I CA 1.263 62.706 61.300 0.239 0.000 1.432 84 I CB 0.476 38.614 38.000 0.230 0.000 1.359 84 I HN 0.787 nan 8.210 nan 0.000 0.571 85 G N 6.411 115.340 108.800 0.215 0.000 2.568 85 G HA2 0.558 4.526 3.960 0.013 0.000 0.313 85 G HA3 0.558 4.526 3.960 0.013 0.000 0.313 85 G C -1.572 173.425 174.900 0.162 0.000 1.227 85 G CA -0.788 44.431 45.100 0.198 0.000 0.979 85 G HN 0.516 nan 8.290 nan 0.000 0.486 86 L N 0.938 122.262 121.223 0.168 0.000 2.255 86 L HA 0.425 4.773 4.340 0.013 0.000 0.289 86 L C 1.029 178.022 176.870 0.204 0.000 1.046 86 L CA -0.330 54.581 54.840 0.117 0.000 0.816 86 L CB 0.931 43.044 42.059 0.089 0.000 1.197 86 L HN 0.532 nan 8.230 nan 0.000 0.427 87 L N 2.574 123.853 121.223 0.094 0.000 2.179 87 L HA 0.175 4.523 4.340 0.013 0.000 0.208 87 L C 0.037 177.073 176.870 0.276 0.000 1.096 87 L CA 0.648 55.573 54.840 0.141 0.000 0.779 87 L CB -0.013 42.029 42.059 -0.029 0.000 0.922 87 L HN 0.641 nan 8.230 nan 0.000 0.443 88 D N -2.035 118.384 120.400 0.032 0.000 2.663 88 D HA 0.386 5.034 4.640 0.013 0.000 0.233 88 D C -1.663 174.397 176.300 -0.399 0.000 1.240 88 D CA -0.216 53.738 54.000 -0.077 0.000 0.774 88 D CB 2.539 43.516 40.800 0.295 0.000 1.443 88 D HN -0.290 nan 8.370 nan 0.000 0.441 89 V N 3.353 122.957 119.914 -0.516 0.000 2.733 89 V HA 0.887 5.015 4.120 0.013 0.000 0.306 89 V C -1.635 174.463 176.094 0.007 0.000 1.084 89 V CA -0.487 61.609 62.300 -0.340 0.000 0.905 89 V CB 1.155 32.708 31.823 -0.450 0.000 1.010 89 V HN 0.519 nan 8.190 nan 0.000 0.424 90 F N 2.691 122.694 119.950 0.089 0.000 2.643 90 F HA 0.914 5.449 4.527 0.012 0.000 0.314 90 F C -0.678 175.324 175.800 0.337 0.000 1.096 90 F CA -0.710 57.418 58.000 0.214 0.000 0.953 90 F CB 1.874 41.022 39.000 0.247 0.000 1.345 90 F HN 0.531 nan 8.300 nan 0.000 0.468 91 T N 1.464 116.379 114.554 0.602 0.000 2.912 91 T HA 0.475 4.832 4.350 0.013 0.000 0.299 91 T C -2.259 172.600 174.700 0.264 0.000 1.052 91 T CA -1.874 60.542 62.100 0.527 0.000 0.996 91 T CB 1.918 71.138 68.868 0.588 0.000 1.070 91 T HN 0.559 nan 8.240 nan 0.000 0.465 92 P HA 0.155 nan 4.420 nan 0.000 0.226 92 P C 0.450 177.574 177.300 -0.293 0.000 1.153 92 P CA 0.128 62.828 63.100 -0.666 0.000 0.777 92 P CB -0.184 31.288 31.700 -0.380 0.000 0.794 93 A N 0.931 123.764 122.820 0.021 0.000 2.531 93 A HA 0.044 4.371 4.320 0.013 0.000 0.236 93 A C 1.279 178.909 177.584 0.078 0.000 1.062 93 A CA 0.085 52.178 52.037 0.093 0.000 0.760 93 A CB -0.066 19.098 19.000 0.273 0.000 0.995 93 A HN 0.092 nan 8.150 nan 0.000 0.501 94 R N 0.528 121.054 120.500 0.044 0.000 2.308 94 R HA 0.138 4.486 4.340 0.013 0.000 0.202 94 R C 0.188 176.539 176.300 0.085 0.000 0.898 94 R CA 0.869 57.004 56.100 0.058 0.000 1.046 94 R CB 0.178 30.491 30.300 0.022 0.000 1.026 94 R HN 0.853 nan 8.270 nan 0.000 0.512 95 S N -1.308 114.408 115.700 0.027 0.000 2.625 95 S HA 0.167 4.644 4.470 0.013 0.000 0.271 95 S C 0.304 174.656 174.600 -0.414 0.000 1.161 95 S CA -0.908 57.246 58.200 -0.076 0.000 0.820 95 S CB 1.263 64.428 63.200 -0.058 0.000 1.137 95 S HN -0.017 nan 8.310 nan 0.000 0.470 96 L N 1.503 122.318 121.223 -0.680 0.000 2.079 96 L HA -0.029 4.318 4.340 0.013 0.000 0.210 96 L C 2.500 179.180 176.870 -0.317 0.000 1.081 96 L CA 2.282 56.631 54.840 -0.818 0.000 0.752 96 L CB -1.039 40.701 42.059 -0.532 0.000 0.896 96 L HN 0.861 nan 8.230 nan 0.000 0.433 97 E N -0.748 119.334 120.200 -0.197 0.000 2.204 97 E HA -0.188 4.169 4.350 0.013 0.000 0.194 97 E C 1.468 178.021 176.600 -0.077 0.000 0.989 97 E CA 1.062 57.394 56.400 -0.113 0.000 0.824 97 E CB -0.476 29.175 29.700 -0.081 0.000 0.756 97 E HN 0.613 nan 8.360 nan 0.000 0.477 98 E N 0.306 120.470 120.200 -0.060 0.000 2.472 98 E HA 0.046 4.404 4.350 0.013 0.000 0.196 98 E C 0.047 176.672 176.600 0.041 0.000 1.033 98 E CA -0.375 56.017 56.400 -0.014 0.000 0.886 98 E CB -0.233 29.464 29.700 -0.005 0.000 0.944 98 E HN 0.144 nan 8.360 nan 0.000 0.492 99 F N 2.548 122.401 119.950 -0.162 0.000 2.533 99 F HA 0.078 4.613 4.527 0.013 0.000 0.378 99 F C 0.926 176.712 175.800 -0.023 0.000 1.070 99 F CA 0.152 58.092 58.000 -0.100 0.000 1.172 99 F CB 0.297 39.139 39.000 -0.264 0.000 1.085 99 F HN -0.227 nan 8.300 nan 0.000 0.552 100 N N 2.270 120.815 118.700 -0.260 0.000 2.028 100 N HA 0.062 4.809 4.740 0.013 0.000 0.230 100 N C -1.443 173.965 175.510 -0.170 0.000 1.354 100 N CA 0.035 52.967 53.050 -0.198 0.000 0.855 100 N CB 0.504 38.947 38.487 -0.074 0.000 1.111 100 N HN 0.462 nan 8.380 nan 0.000 0.480 101 D N 0.017 120.328 120.400 -0.148 0.000 2.481 101 D HA 0.427 5.074 4.640 0.013 0.000 0.244 101 D C -0.911 175.372 176.300 -0.028 0.000 1.057 101 D CA -0.317 53.593 54.000 -0.149 0.000 0.848 101 D CB 2.884 43.643 40.800 -0.068 0.000 1.388 101 D HN -0.264 nan 8.370 nan 0.000 0.475 102 V N 2.527 122.301 119.914 -0.234 0.000 2.531 102 V HA 0.347 4.474 4.120 0.013 0.000 0.301 102 V C -1.178 174.646 176.094 -0.450 0.000 1.034 102 V CA -0.732 61.495 62.300 -0.122 0.000 0.865 102 V CB 1.211 32.990 31.823 -0.074 0.000 0.995 102 V HN 0.397 nan 8.190 nan 0.000 0.424 103 Y N 4.826 124.838 120.300 -0.479 0.000 2.364 103 Y HA 0.720 5.278 4.550 0.012 0.000 0.340 103 Y C -0.115 175.383 175.900 -0.669 0.000 0.975 103 Y CA -0.764 56.893 58.100 -0.739 0.000 1.089 103 Y CB 1.760 39.392 38.460 -1.380 0.000 1.192 103 Y HN 0.436 nan 8.280 nan 0.000 0.454 104 L N 4.132 125.162 121.223 -0.321 0.000 2.341 104 L HA 0.768 5.115 4.340 0.013 0.000 0.278 104 L C -0.973 175.792 176.870 -0.175 0.000 1.005 104 L CA -1.052 53.640 54.840 -0.246 0.000 0.818 104 L CB 1.701 43.645 42.059 -0.193 0.000 1.259 104 L HN 0.296 nan 8.230 nan 0.000 0.418 105 V N 1.604 121.427 119.914 -0.153 0.000 2.487 105 V HA 0.671 4.799 4.120 0.013 0.000 0.298 105 V C -0.071 175.979 176.094 -0.073 0.000 1.028 105 V CA -0.311 61.928 62.300 -0.102 0.000 0.860 105 V CB 1.836 33.607 31.823 -0.087 0.000 0.991 105 V HN 0.858 nan 8.190 nan 0.000 0.427 106 T N 1.794 116.314 114.554 -0.057 0.000 2.804 106 T HA 0.506 4.863 4.350 0.013 0.000 0.290 106 T C -0.768 173.895 174.700 -0.063 0.000 1.099 106 T CA -0.581 61.490 62.100 -0.048 0.000 1.011 106 T CB 1.096 69.982 68.868 0.030 0.000 1.291 106 T HN 0.782 nan 8.240 nan 0.000 0.523 107 H N 0.875 119.973 119.070 0.047 0.000 2.928 107 H HA 0.337 4.901 4.556 0.012 0.000 0.338 107 H C 0.012 175.363 175.328 0.040 0.000 1.047 107 H CA -0.146 55.930 56.048 0.046 0.000 1.435 107 H CB 0.294 30.082 29.762 0.043 0.000 1.428 107 H HN 0.226 nan 8.280 nan 0.000 0.590 108 L N 4.144 125.459 121.223 0.154 0.000 2.361 108 L HA 0.147 4.495 4.340 0.013 0.000 0.278 108 L C -0.723 176.209 176.870 0.104 0.000 1.113 108 L CA 0.014 54.918 54.840 0.106 0.000 0.849 108 L CB 0.128 42.241 42.059 0.091 0.000 1.155 108 L HN 0.562 nan 8.230 nan 0.000 0.452 109 M N 4.013 123.657 119.600 0.074 0.000 2.363 109 M HA 0.332 4.819 4.480 0.013 0.000 0.343 109 M C 1.243 177.566 176.300 0.038 0.000 1.165 109 M CA -0.229 55.102 55.300 0.052 0.000 1.046 109 M CB 0.990 33.611 32.600 0.036 0.000 1.648 109 M HN 0.712 nan 8.290 nan 0.000 0.452 110 G N 1.692 110.512 108.800 0.033 0.000 2.403 110 G HA2 0.302 4.270 3.960 0.013 0.000 0.216 110 G HA3 0.302 4.270 3.960 0.013 0.000 0.216 110 G C 0.274 175.185 174.900 0.018 0.000 1.154 110 G CA 0.732 45.849 45.100 0.028 0.000 0.784 110 G HN 0.808 nan 8.290 nan 0.000 0.538 111 A N -0.113 122.714 122.820 0.011 0.000 2.594 111 A HA 0.601 4.928 4.320 0.013 0.000 0.295 111 A C -1.482 176.099 177.584 -0.005 0.000 1.071 111 A CA -0.314 51.725 52.037 0.003 0.000 0.685 111 A CB 1.423 20.425 19.000 0.003 0.000 1.285 111 A HN 0.230 nan 8.150 nan 0.000 0.405 112 D N -0.096 120.296 120.400 -0.012 0.000 2.440 112 D HA 0.480 5.128 4.640 0.013 0.000 0.258 112 D C 0.556 176.838 176.300 -0.030 0.000 1.092 112 D CA -0.642 53.343 54.000 -0.025 0.000 1.016 112 D CB 0.389 41.171 40.800 -0.030 0.000 1.141 112 D HN 0.134 nan 8.370 nan 0.000 0.552 113 L N 0.396 121.590 121.223 -0.047 0.000 2.265 113 L HA -0.016 4.331 4.340 0.013 0.000 0.215 113 L C 1.683 178.533 176.870 -0.033 0.000 1.117 113 L CA 1.401 56.213 54.840 -0.047 0.000 0.782 113 L CB -1.321 40.694 42.059 -0.073 0.000 0.914 113 L HN 0.479 nan 8.230 nan 0.000 0.441 114 N N -0.603 118.079 118.700 -0.030 0.000 2.120 114 N HA -0.184 4.563 4.740 0.013 0.000 0.188 114 N C 1.422 176.933 175.510 0.001 0.000 1.024 114 N CA 1.470 54.517 53.050 -0.005 0.000 0.852 114 N CB -0.163 38.323 38.487 -0.002 0.000 1.003 114 N HN 0.511 nan 8.380 nan 0.000 0.424 115 N N 0.338 119.034 118.700 -0.006 0.000 2.244 115 N HA -0.042 4.706 4.740 0.013 0.000 0.183 115 N C 1.415 176.920 175.510 -0.008 0.000 1.016 115 N CA 0.692 53.740 53.050 -0.004 0.000 0.866 115 N CB 0.062 38.547 38.487 -0.004 0.000 0.980 115 N HN 0.224 nan 8.380 nan 0.000 0.430 116 I N 0.196 120.757 120.570 -0.014 0.000 2.277 116 I HA -0.165 4.013 4.170 0.013 0.000 0.243 116 I C 2.028 178.131 176.117 -0.023 0.000 1.094 116 I CA 0.611 61.897 61.300 -0.025 0.000 1.393 116 I CB -0.161 37.822 38.000 -0.030 0.000 1.078 116 I HN -0.032 nan 8.210 nan 0.000 0.417 117 V N 1.506 121.414 119.914 -0.011 0.000 2.255 117 V HA -0.298 3.830 4.120 0.013 0.000 0.247 117 V C 1.074 177.170 176.094 0.003 0.000 1.051 117 V CA 1.832 64.132 62.300 -0.000 0.000 1.018 117 V CB -1.027 30.805 31.823 0.016 0.000 0.641 117 V HN 0.718 nan 8.190 nan 0.000 0.445 118 K N -0.611 119.794 120.400 0.009 0.000 3.602 118 K HA -0.327 4.001 4.320 0.013 0.000 0.274 118 K C 0.274 176.882 176.600 0.013 0.000 0.864 118 K CA 0.494 56.788 56.287 0.012 0.000 0.682 118 K CB -2.829 29.673 32.500 0.004 0.000 1.576 118 K HN 0.464 nan 8.250 nan 0.000 0.447 119 C N -1.136 118.176 119.300 0.020 0.000 4.252 119 C HA -0.261 4.206 4.460 0.013 0.000 0.285 119 C C 0.764 175.759 174.990 0.008 0.000 1.466 119 C CA 1.436 60.463 59.018 0.016 0.000 1.946 119 C CB -2.697 25.054 27.740 0.018 0.000 1.366 119 C HN 0.969 nan 8.230 nan 0.000 0.783 120 Q N -0.498 119.306 119.800 0.006 0.000 2.413 120 Q HA 0.672 5.020 4.340 0.013 0.000 0.276 120 Q C -0.764 175.240 176.000 0.005 0.000 1.099 120 Q CA -0.942 54.863 55.803 0.004 0.000 0.814 120 Q CB 1.562 30.299 28.738 -0.000 0.000 1.379 120 Q HN 0.415 nan 8.270 nan 0.000 0.436 121 K N 1.285 121.691 120.400 0.010 0.000 2.382 121 K HA 0.199 4.527 4.320 0.013 0.000 0.275 121 K C -0.647 175.963 176.600 0.017 0.000 1.009 121 K CA -0.237 56.062 56.287 0.019 0.000 0.970 121 K CB 0.438 32.954 32.500 0.026 0.000 0.934 121 K HN 0.376 nan 8.250 nan 0.000 0.479 122 L N 1.244 122.484 121.223 0.029 0.000 2.387 122 L HA 0.232 4.579 4.340 0.013 0.000 0.266 122 L C 0.828 177.753 176.870 0.092 0.000 1.059 122 L CA -0.286 54.575 54.840 0.034 0.000 0.801 122 L CB 1.155 43.237 42.059 0.037 0.000 1.223 122 L HN 0.732 nan 8.230 nan 0.000 0.456 123 T N -3.373 111.271 114.554 0.150 0.000 2.860 123 T HA 0.074 4.432 4.350 0.013 0.000 0.299 123 T C 0.768 175.579 174.700 0.185 0.000 1.045 123 T CA -0.293 61.911 62.100 0.174 0.000 1.071 123 T CB 0.599 69.598 68.868 0.218 0.000 0.985 123 T HN 0.652 nan 8.240 nan 0.000 0.537 124 D N 0.327 120.815 120.400 0.145 0.000 2.144 124 D HA -0.147 4.500 4.640 0.013 0.000 0.199 124 D C 1.637 178.023 176.300 0.144 0.000 0.984 124 D CA 1.450 55.548 54.000 0.163 0.000 0.834 124 D CB -0.312 40.577 40.800 0.149 0.000 0.955 124 D HN 0.806 nan 8.370 nan 0.000 0.465 125 D N -1.307 119.151 120.400 0.096 0.000 2.144 125 D HA -0.187 4.461 4.640 0.013 0.000 0.199 125 D C 1.871 178.226 176.300 0.092 0.000 0.984 125 D CA 1.083 55.120 54.000 0.062 0.000 0.834 125 D CB -0.060 40.729 40.800 -0.018 0.000 0.955 125 D HN 0.325 nan 8.370 nan 0.000 0.465 126 H N -0.595 118.556 119.070 0.135 0.000 2.353 126 H HA -0.050 4.514 4.556 0.013 0.000 0.300 126 H C 2.262 177.682 175.328 0.154 0.000 1.090 126 H CA 1.211 57.350 56.048 0.152 0.000 1.327 126 H CB -0.139 29.689 29.762 0.110 0.000 1.383 126 H HN 0.120 nan 8.280 nan 0.000 0.508 127 V N 1.238 121.311 119.914 0.266 0.000 2.295 127 V HA -0.265 3.863 4.120 0.013 0.000 0.246 127 V C 2.475 178.727 176.094 0.262 0.000 1.049 127 V CA 1.629 64.070 62.300 0.236 0.000 1.024 127 V CB -0.537 31.433 31.823 0.245 0.000 0.648 127 V HN 0.392 nan 8.190 nan 0.000 0.447 128 Q N -0.982 118.936 119.800 0.197 0.000 2.045 128 Q HA -0.271 4.077 4.340 0.013 0.000 0.206 128 Q C 2.203 178.337 176.000 0.224 0.000 0.991 128 Q CA 2.416 58.305 55.803 0.143 0.000 0.851 128 Q CB -0.372 28.362 28.738 -0.006 0.000 0.911 128 Q HN 0.623 nan 8.270 nan 0.000 0.418 129 F N 0.976 120.827 119.950 -0.165 0.000 2.134 129 F HA -0.160 4.374 4.527 0.012 0.000 0.299 129 F C 1.788 177.485 175.800 -0.171 0.000 1.097 129 F CA 1.223 58.920 58.000 -0.504 0.000 1.264 129 F CB -0.284 38.441 39.000 -0.457 0.000 1.001 129 F HN -0.019 nan 8.300 nan 0.000 0.479 130 L N -0.419 120.737 121.223 -0.112 0.000 2.005 130 L HA -0.240 4.107 4.340 0.013 0.000 0.207 130 L C 2.469 179.253 176.870 -0.143 0.000 1.072 130 L CA 0.815 55.544 54.840 -0.185 0.000 0.744 130 L CB -0.697 41.344 42.059 -0.030 0.000 0.895 130 L HN 0.087 nan 8.230 nan 0.000 0.433 131 I N -0.911 119.671 120.570 0.021 0.000 2.315 131 I HA -0.314 3.864 4.170 0.013 0.000 0.248 131 I C 2.507 178.525 176.117 -0.165 0.000 1.117 131 I CA 1.516 62.842 61.300 0.044 0.000 1.404 131 I CB -1.228 36.951 38.000 0.298 0.000 1.071 131 I HN 0.275 nan 8.210 nan 0.000 0.419 132 Y N 2.290 122.374 120.300 -0.360 0.000 2.114 132 Y HA -0.300 4.256 4.550 0.011 0.000 0.282 132 Y C 2.712 178.345 175.900 -0.445 0.000 1.165 132 Y CA 2.005 59.695 58.100 -0.683 0.000 1.148 132 Y CB -0.363 37.821 38.460 -0.461 0.000 0.972 132 Y HN 0.243 nan 8.280 nan 0.000 0.504 133 Q N -0.185 119.339 119.800 -0.460 0.000 2.119 133 Q HA -0.131 4.216 4.340 0.013 0.000 0.201 133 Q C 2.339 178.108 176.000 -0.384 0.000 0.972 133 Q CA 1.851 57.378 55.803 -0.460 0.000 0.847 133 Q CB -0.143 28.323 28.738 -0.453 0.000 0.903 133 Q HN 0.572 nan 8.270 nan 0.000 0.433 134 I N 0.534 120.908 120.570 -0.325 0.000 2.226 134 I HA -0.299 3.879 4.170 0.013 0.000 0.245 134 I C 2.090 178.027 176.117 -0.300 0.000 1.100 134 I CA 1.154 62.297 61.300 -0.262 0.000 1.374 134 I CB -0.194 37.688 38.000 -0.195 0.000 1.057 134 I HN 0.198 nan 8.210 nan 0.000 0.413 135 L N 0.057 121.064 121.223 -0.360 0.000 2.093 135 L HA -0.166 4.181 4.340 0.013 0.000 0.208 135 L C 2.754 179.392 176.870 -0.387 0.000 1.085 135 L CA 1.076 55.705 54.840 -0.352 0.000 0.755 135 L CB -0.506 41.322 42.059 -0.386 0.000 0.904 135 L HN 0.200 nan 8.230 nan 0.000 0.435 136 R N 0.276 120.468 120.500 -0.513 0.000 2.073 136 R HA -0.141 4.207 4.340 0.013 0.000 0.234 136 R C 2.271 178.373 176.300 -0.332 0.000 1.134 136 R CA 1.562 57.421 56.100 -0.401 0.000 0.952 136 R CB -0.507 29.499 30.300 -0.490 0.000 0.850 136 R HN 0.360 nan 8.270 nan 0.000 0.433 137 G N 0.940 109.519 108.800 -0.367 0.000 2.418 137 G HA2 -0.240 3.727 3.960 0.013 0.000 0.217 137 G HA3 -0.240 3.727 3.960 0.013 0.000 0.217 137 G C 1.466 176.108 174.900 -0.430 0.000 1.158 137 G CA 0.636 45.434 45.100 -0.503 0.000 0.771 137 G HN 0.241 nan 8.290 nan 0.000 0.545 138 L N 0.092 121.088 121.223 -0.378 0.000 2.056 138 L HA -0.050 4.298 4.340 0.013 0.000 0.207 138 L C 2.861 179.435 176.870 -0.492 0.000 1.078 138 L CA 1.420 55.966 54.840 -0.490 0.000 0.749 138 L CB -0.326 41.444 42.059 -0.482 0.000 0.901 138 L HN 0.246 nan 8.230 nan 0.000 0.433 139 K N -0.255 119.969 120.400 -0.292 0.000 2.044 139 K HA -0.303 4.025 4.320 0.013 0.000 0.210 139 K C 2.263 178.804 176.600 -0.099 0.000 1.049 139 K CA 2.176 58.381 56.287 -0.137 0.000 0.927 139 K CB -0.389 32.065 32.500 -0.077 0.000 0.713 139 K HN 0.186 nan 8.250 nan 0.000 0.443 140 Y N 1.301 121.421 120.300 -0.300 0.000 2.114 140 Y HA -0.222 4.334 4.550 0.010 0.000 0.284 140 Y C 1.999 177.770 175.900 -0.214 0.000 1.143 140 Y CA 1.983 59.919 58.100 -0.273 0.000 1.135 140 Y CB -0.242 37.888 38.460 -0.550 0.000 0.980 140 Y HN 0.031 nan 8.280 nan 0.000 0.499 141 I N -0.320 120.146 120.570 -0.172 0.000 2.163 141 I HA -0.408 3.770 4.170 0.013 0.000 0.243 141 I C 2.283 178.354 176.117 -0.077 0.000 1.085 141 I CA 2.069 63.246 61.300 -0.205 0.000 1.347 141 I CB -0.676 37.178 38.000 -0.243 0.000 1.044 141 I HN 0.365 nan 8.210 nan 0.000 0.408 142 H N -0.172 118.837 119.070 -0.103 0.000 2.421 142 H HA -0.128 4.435 4.556 0.012 0.000 0.298 142 H C 2.496 177.783 175.328 -0.068 0.000 1.087 142 H CA 1.164 57.177 56.048 -0.058 0.000 1.330 142 H CB 0.016 29.762 29.762 -0.026 0.000 1.388 142 H HN 0.406 nan 8.280 nan 0.000 0.526 143 S N 0.608 116.316 115.700 0.014 0.000 2.447 143 S HA -0.040 4.437 4.470 0.013 0.000 0.233 143 S C 1.973 176.543 174.600 -0.051 0.000 1.006 143 S CA 0.635 58.817 58.200 -0.029 0.000 0.957 143 S CB 0.049 63.207 63.200 -0.070 0.000 0.773 143 S HN 0.405 nan 8.310 nan 0.000 0.507 144 A N 0.809 123.575 122.820 -0.091 0.000 2.379 144 A HA 0.338 4.665 4.320 0.013 0.000 0.236 144 A C 0.347 177.948 177.584 0.027 0.000 1.272 144 A CA 0.176 52.185 52.037 -0.046 0.000 0.886 144 A CB -0.366 18.554 19.000 -0.133 0.000 0.962 144 A HN 0.334 nan 8.150 nan 0.000 0.504 145 D N -0.890 119.528 120.400 0.030 0.000 2.772 145 D HA -0.155 4.493 4.640 0.013 0.000 0.233 145 D C -0.309 176.031 176.300 0.066 0.000 1.143 145 D CA 1.113 55.139 54.000 0.045 0.000 0.700 145 D CB -1.605 39.222 40.800 0.045 0.000 1.076 145 D HN 0.586 nan 8.370 nan 0.000 0.430 146 I N 0.404 121.008 120.570 0.058 0.000 2.412 146 I HA 0.387 4.564 4.170 0.013 0.000 0.296 146 I C 0.790 177.000 176.117 0.155 0.000 0.987 146 I CA -0.808 60.535 61.300 0.071 0.000 1.180 146 I CB 1.480 39.461 38.000 -0.033 0.000 1.340 146 I HN -0.152 nan 8.210 nan 0.000 0.455 147 I N 4.707 125.370 120.570 0.154 0.000 2.404 147 I HA 0.209 4.386 4.170 0.013 0.000 0.293 147 I C 1.142 177.407 176.117 0.248 0.000 0.992 147 I CA -0.586 60.842 61.300 0.213 0.000 1.149 147 I CB 1.618 39.715 38.000 0.161 0.000 1.315 147 I HN 0.672 nan 8.210 nan 0.000 0.446 148 H N 6.507 125.710 119.070 0.221 0.000 2.299 148 H HA -0.049 4.515 4.556 0.012 0.000 0.302 148 H C 1.112 176.529 175.328 0.149 0.000 1.078 148 H CA 2.275 58.441 56.048 0.197 0.000 1.323 148 H CB 0.428 30.289 29.762 0.164 0.000 1.381 148 H HN 0.670 nan 8.280 nan 0.000 0.498 149 R N -1.262 119.447 120.500 0.349 0.000 3.590 149 R HA -0.181 4.167 4.340 0.013 0.000 0.463 149 R C -0.216 176.205 176.300 0.201 0.000 0.657 149 R CA 1.412 57.634 56.100 0.204 0.000 1.512 149 R CB -1.442 28.947 30.300 0.148 0.000 2.154 149 R HN 0.357 nan 8.270 nan 0.000 0.409 150 D N 0.233 120.876 120.400 0.405 0.000 3.007 150 D HA 0.270 4.918 4.640 0.013 0.000 0.363 150 D C -0.740 175.656 176.300 0.160 0.000 1.474 150 D CA -0.215 53.949 54.000 0.272 0.000 0.767 150 D CB 0.414 41.364 40.800 0.250 0.000 1.227 150 D HN 0.101 nan 8.370 nan 0.000 0.471 151 L N 1.859 123.018 121.223 -0.108 0.000 2.455 151 L HA 0.230 4.577 4.340 0.013 0.000 0.272 151 L C 0.460 177.200 176.870 -0.217 0.000 1.174 151 L CA 0.660 55.260 54.840 -0.400 0.000 0.869 151 L CB 0.321 42.160 42.059 -0.366 0.000 1.130 151 L HN 0.169 nan 8.230 nan 0.000 0.474 152 K N 2.257 122.474 120.400 -0.306 0.000 2.607 152 K HA 0.382 4.709 4.320 0.013 0.000 0.287 152 K C -2.785 173.557 176.600 -0.430 0.000 0.996 152 K CA -1.600 54.369 56.287 -0.529 0.000 0.876 152 K CB 1.211 33.468 32.500 -0.406 0.000 1.496 152 K HN -0.056 nan 8.250 nan 0.000 0.415 153 P HA -0.262 nan 4.420 nan 0.000 0.217 153 P C 1.225 178.428 177.300 -0.162 0.000 1.148 153 P CA 2.058 64.996 63.100 -0.271 0.000 0.834 153 P CB 0.066 31.638 31.700 -0.213 0.000 0.783 154 S N -0.772 114.840 115.700 -0.147 0.000 2.481 154 S HA -0.099 4.378 4.470 0.013 0.000 0.231 154 S C 1.229 175.793 174.600 -0.060 0.000 0.996 154 S CA 0.969 59.121 58.200 -0.081 0.000 0.942 154 S CB -1.245 61.918 63.200 -0.062 0.000 0.768 154 S HN 0.258 nan 8.310 nan 0.000 0.520 155 N N 0.763 119.422 118.700 -0.068 0.000 2.273 155 N HA 0.294 5.042 4.740 0.013 0.000 0.231 155 N C -0.642 174.852 175.510 -0.028 0.000 1.134 155 N CA -0.344 52.695 53.050 -0.019 0.000 0.856 155 N CB -0.161 38.358 38.487 0.053 0.000 1.068 155 N HN 0.369 nan 8.380 nan 0.000 0.510 156 L N 0.645 121.828 121.223 -0.068 0.000 2.316 156 L HA 0.784 5.132 4.340 0.013 0.000 0.280 156 L C -0.480 176.358 176.870 -0.053 0.000 1.006 156 L CA -0.953 53.845 54.840 -0.070 0.000 0.836 156 L CB 1.588 43.580 42.059 -0.113 0.000 1.221 156 L HN 0.130 nan 8.230 nan 0.000 0.418 157 A N 3.706 126.506 122.820 -0.034 0.000 2.337 157 A HA 0.935 5.263 4.320 0.013 0.000 0.331 157 A C -0.784 176.782 177.584 -0.030 0.000 1.137 157 A CA -0.547 51.477 52.037 -0.022 0.000 0.807 157 A CB 1.876 20.875 19.000 -0.001 0.000 1.250 157 A HN 0.380 nan 8.150 nan 0.000 0.468 158 V N 2.306 122.208 119.914 -0.019 0.000 2.841 158 V HA 0.355 4.483 4.120 0.013 0.000 0.310 158 V C -0.475 175.622 176.094 0.004 0.000 1.090 158 V CA -0.876 61.414 62.300 -0.016 0.000 0.930 158 V CB 2.137 33.952 31.823 -0.014 0.000 1.014 158 V HN 1.151 nan 8.190 nan 0.000 0.425 159 N N 2.875 121.581 118.700 0.011 0.000 2.476 159 N HA 0.185 4.932 4.740 0.013 0.000 0.287 159 N C 1.079 176.615 175.510 0.043 0.000 1.262 159 N CA -0.247 52.818 53.050 0.025 0.000 0.980 159 N CB 0.270 38.769 38.487 0.019 0.000 1.163 159 N HN 0.686 nan 8.380 nan 0.000 0.592 160 E N -0.763 119.464 120.200 0.045 0.000 2.209 160 E HA -0.234 4.124 4.350 0.013 0.000 0.196 160 E C -0.296 176.348 176.600 0.072 0.000 0.993 160 E CA 1.429 57.859 56.400 0.051 0.000 0.819 160 E CB -0.559 29.167 29.700 0.043 0.000 0.745 160 E HN 0.660 nan 8.360 nan 0.000 0.477 161 D N 0.090 120.540 120.400 0.082 0.000 2.336 161 D HA 0.082 4.730 4.640 0.013 0.000 0.228 161 D C -0.098 176.321 176.300 0.199 0.000 1.120 161 D CA 0.158 54.226 54.000 0.113 0.000 0.839 161 D CB -0.191 40.663 40.800 0.090 0.000 0.932 161 D HN 0.169 nan 8.370 nan 0.000 0.509 162 C N 1.473 120.878 119.300 0.175 0.000 4.297 162 C HA -0.181 4.287 4.460 0.013 0.000 0.290 162 C C 0.534 175.611 174.990 0.145 0.000 1.444 162 C CA 0.117 59.255 59.018 0.200 0.000 1.982 162 C CB -2.378 25.562 27.740 0.334 0.000 1.276 162 C HN 0.383 nan 8.230 nan 0.000 0.797 163 E N -0.040 120.224 120.200 0.108 0.000 2.257 163 E HA 0.439 4.797 4.350 0.013 0.000 0.278 163 E C 0.024 176.576 176.600 -0.081 0.000 1.049 163 E CA -0.022 56.380 56.400 0.002 0.000 0.876 163 E CB 0.834 30.561 29.700 0.045 0.000 1.035 163 E HN 0.590 nan 8.360 nan 0.000 0.419 164 L N 3.297 124.419 121.223 -0.167 0.000 2.325 164 L HA 0.454 4.802 4.340 0.013 0.000 0.278 164 L C -0.889 175.913 176.870 -0.113 0.000 1.023 164 L CA -0.516 54.236 54.840 -0.147 0.000 0.811 164 L CB 0.800 42.734 42.059 -0.209 0.000 1.249 164 L HN 0.395 nan 8.230 nan 0.000 0.431 165 K N 5.311 125.669 120.400 -0.071 0.000 2.422 165 K HA 0.515 4.843 4.320 0.013 0.000 0.251 165 K C -1.318 175.279 176.600 -0.004 0.000 0.933 165 K CA -0.675 55.592 56.287 -0.033 0.000 0.798 165 K CB 2.526 35.024 32.500 -0.003 0.000 1.238 165 K HN 0.509 nan 8.250 nan 0.000 0.428 166 I N 3.876 124.462 120.570 0.027 0.000 2.342 166 I HA 0.217 4.394 4.170 0.013 0.000 0.291 166 I C -0.285 175.992 176.117 0.267 0.000 1.010 166 I CA -0.549 60.812 61.300 0.101 0.000 1.308 166 I CB 0.488 38.534 38.000 0.076 0.000 1.400 166 I HN 0.284 nan 8.210 nan 0.000 0.488 167 L N 5.600 126.964 121.223 0.234 0.000 2.334 167 L HA 0.428 4.776 4.340 0.013 0.000 0.270 167 L C 0.142 177.111 176.870 0.165 0.000 1.018 167 L CA -0.364 54.581 54.840 0.174 0.000 0.811 167 L CB 0.936 43.030 42.059 0.058 0.000 1.271 167 L HN 0.586 nan 8.230 nan 0.000 0.443 168 D N 0.433 120.707 120.400 -0.211 0.000 2.981 168 D HA -0.216 4.431 4.640 0.013 0.000 0.223 168 D C -0.462 175.447 176.300 -0.651 0.000 1.151 168 D CA 0.902 54.671 54.000 -0.386 0.000 0.827 168 D CB -1.442 39.249 40.800 -0.183 0.000 1.101 168 D HN 0.283 nan 8.370 nan 0.000 0.426 169 F N -1.418 118.243 119.950 -0.481 0.000 2.459 169 F HA 0.492 5.028 4.527 0.015 0.000 0.346 169 F C 1.729 177.329 175.800 -0.332 0.000 1.128 169 F CA -0.242 57.345 58.000 -0.689 0.000 1.268 169 F CB 0.560 39.425 39.000 -0.226 0.000 1.161 169 F HN 0.033 nan 8.300 nan 0.000 0.583 170 G N 1.859 110.610 108.800 -0.082 0.000 2.153 170 G HA2 -0.249 3.719 3.960 0.013 0.000 0.252 170 G HA3 -0.249 3.719 3.960 0.013 0.000 0.252 170 G C -0.299 174.598 174.900 -0.005 0.000 0.994 170 G CA 0.263 45.384 45.100 0.035 0.000 0.698 170 G HN 0.722 nan 8.290 nan 0.000 0.521 175 T N -0.974 113.657 114.554 0.127 0.000 2.788 175 T HA 0.050 4.408 4.350 0.013 0.000 0.287 175 T C 0.892 175.634 174.700 0.070 0.000 1.007 175 T CA -0.514 61.631 62.100 0.075 0.000 1.005 175 T CB 0.840 69.740 68.868 0.052 0.000 1.012 175 T HN 0.503 nan 8.240 nan 0.000 0.530 176 D N 0.199 120.626 120.400 0.047 0.000 2.149 176 D HA -0.109 4.538 4.640 0.013 0.000 0.198 176 D C 1.634 177.957 176.300 0.039 0.000 0.990 176 D CA 1.467 55.491 54.000 0.040 0.000 0.839 176 D CB -0.357 40.452 40.800 0.014 0.000 0.948 176 D HN 0.812 nan 8.370 nan 0.000 0.460 177 D N 0.741 121.158 120.400 0.029 0.000 2.117 177 D HA -0.141 4.506 4.640 0.013 0.000 0.198 177 D C 1.822 178.128 176.300 0.011 0.000 0.982 177 D CA 1.116 55.128 54.000 0.021 0.000 0.828 177 D CB 0.033 40.843 40.800 0.017 0.000 0.967 177 D HN 0.361 nan 8.370 nan 0.000 0.464 178 E N -0.655 119.552 120.200 0.011 0.000 2.502 178 E HA -0.077 4.281 4.350 0.013 0.000 0.194 178 E C 1.185 177.722 176.600 -0.105 0.000 1.062 178 E CA 0.242 56.623 56.400 -0.031 0.000 0.867 178 E CB -0.034 29.679 29.700 0.021 0.000 0.888 178 E HN 0.340 nan 8.360 nan 0.000 0.510 179 M N 1.359 120.927 119.600 -0.052 0.000 2.371 179 M HA 0.147 4.634 4.480 0.013 0.000 0.246 179 M C 0.084 176.388 176.300 0.007 0.000 1.103 179 M CA 0.412 55.668 55.300 -0.074 0.000 1.010 179 M CB 0.643 33.245 32.600 0.003 0.000 1.457 179 M HN -0.122 nan 8.290 nan 0.000 0.486 180 T N 1.069 115.641 114.554 0.030 0.000 2.806 180 T HA 0.586 4.944 4.350 0.013 0.000 0.290 180 T C 0.774 175.496 174.700 0.037 0.000 0.966 180 T CA 0.494 62.644 62.100 0.083 0.000 1.060 180 T CB 1.555 70.458 68.868 0.058 0.000 0.927 180 T HN 0.640 nan 8.240 nan 0.000 0.485 181 G N 2.090 110.942 108.800 0.087 0.000 2.527 181 G HA2 -0.236 3.732 3.960 0.013 0.000 0.227 181 G HA3 -0.236 3.732 3.960 0.013 0.000 0.227 181 G C -0.713 174.278 174.900 0.152 0.000 1.291 181 G CA -0.540 44.630 45.100 0.117 0.000 0.904 181 G HN 0.760 nan 8.290 nan 0.000 0.577 182 Y N 1.792 122.136 120.300 0.073 0.000 2.636 182 Y HA 0.483 5.040 4.550 0.013 0.000 0.334 182 Y C 0.803 176.681 175.900 -0.036 0.000 1.286 182 Y CA 0.026 58.245 58.100 0.199 0.000 1.688 182 Y CB -0.149 38.453 38.460 0.237 0.000 1.662 182 Y HN 1.049 nan 8.280 nan 0.000 0.465 183 V N 1.171 120.706 119.914 -0.631 0.000 2.760 183 V HA 0.720 4.847 4.120 0.013 0.000 0.309 183 V C 0.625 175.602 176.094 -1.861 0.000 1.077 183 V CA -0.416 61.286 62.300 -0.997 0.000 0.910 183 V CB 1.102 32.622 31.823 -0.504 0.000 1.008 183 V HN 0.503 nan 8.190 nan 0.000 0.424 184 A N 2.610 124.415 122.820 -1.693 0.000 2.125 184 A HA -0.075 4.253 4.320 0.013 0.000 0.219 184 A C 2.093 179.399 177.584 -0.464 0.000 1.156 184 A CA 2.298 53.690 52.037 -1.076 0.000 0.671 184 A CB -0.873 17.911 19.000 -0.361 0.000 0.794 184 A HN 1.575 nan 8.150 nan 0.000 0.459 185 T N -3.128 111.114 114.554 -0.519 0.000 2.929 185 T HA -0.105 4.252 4.350 0.013 0.000 0.271 185 T C 1.749 176.258 174.700 -0.317 0.000 1.085 185 T CA 1.454 63.306 62.100 -0.414 0.000 1.125 185 T CB -0.160 68.374 68.868 -0.558 0.000 0.874 185 T HN 0.523 nan 8.240 nan 0.000 0.494 186 R N -1.590 118.684 120.500 -0.376 0.000 2.344 186 R HA 0.174 4.522 4.340 0.013 0.000 0.209 186 R C 1.323 177.581 176.300 -0.070 0.000 0.886 186 R CA -0.215 55.737 56.100 -0.245 0.000 1.040 186 R CB 0.185 30.285 30.300 -0.334 0.000 1.114 186 R HN 0.363 nan 8.270 nan 0.000 0.547 187 W N 0.106 121.285 121.300 -0.201 0.000 2.421 187 W HA -0.087 4.580 4.660 0.012 0.000 0.270 187 W C 0.593 176.873 176.519 -0.398 0.000 1.233 187 W CA 0.636 57.761 57.345 -0.367 0.000 1.226 187 W CB -0.433 28.655 29.460 -0.619 0.000 1.121 187 W HN 0.154 nan 8.180 nan 0.000 0.579 188 Y N -0.393 120.060 120.300 0.255 0.000 2.467 188 Y HA 0.240 4.797 4.550 0.013 0.000 0.250 188 Y C 1.177 177.240 175.900 0.272 0.000 1.155 188 Y CA -0.378 57.867 58.100 0.241 0.000 1.249 188 Y CB -0.216 38.320 38.460 0.128 0.000 1.146 188 Y HN -0.427 nan 8.280 nan 0.000 0.524 189 R N 1.440 122.093 120.500 0.255 0.000 2.390 189 R HA 0.495 4.843 4.340 0.013 0.000 0.291 189 R C 0.261 176.537 176.300 -0.039 0.000 1.070 189 R CA -0.264 55.891 56.100 0.091 0.000 1.014 189 R CB 0.803 31.065 30.300 -0.064 0.000 1.007 189 R HN 0.158 nan 8.270 nan 0.000 0.466 190 A N 5.148 127.832 122.820 -0.227 0.000 2.498 190 A HA 0.166 4.494 4.320 0.013 0.000 0.239 190 A C -1.146 175.945 177.584 -0.823 0.000 1.068 190 A CA -1.049 50.498 52.037 -0.816 0.000 0.766 190 A CB 0.034 18.748 19.000 -0.476 0.000 1.003 190 A HN 0.487 nan 8.150 nan 0.000 0.497 191 P HA -0.220 nan 4.420 nan 0.000 0.218 191 P C 1.099 177.635 177.300 -1.275 0.000 1.148 191 P CA 1.595 64.066 63.100 -1.049 0.000 0.822 191 P CB 0.045 31.089 31.700 -1.093 0.000 0.784 192 E N 0.307 119.876 120.200 -1.051 0.000 2.204 192 E HA -0.157 4.201 4.350 0.013 0.000 0.195 192 E C 2.080 178.404 176.600 -0.459 0.000 0.990 192 E CA 0.873 56.846 56.400 -0.711 0.000 0.821 192 E CB -1.057 28.561 29.700 -0.137 0.000 0.750 192 E HN 0.331 nan 8.360 nan 0.000 0.477 193 I N -0.394 119.894 120.570 -0.470 0.000 2.867 193 I HA -0.011 4.167 4.170 0.013 0.000 0.265 193 I C 2.637 178.560 176.117 -0.323 0.000 1.162 193 I CA 0.189 61.239 61.300 -0.417 0.000 1.471 193 I CB 0.046 37.685 38.000 -0.602 0.000 1.123 193 I HN 0.017 nan 8.210 nan 0.000 0.440 194 M N 0.360 119.742 119.600 -0.363 0.000 2.149 194 M HA -0.164 4.323 4.480 0.013 0.000 0.261 194 M C 1.004 177.224 176.300 -0.135 0.000 1.064 194 M CA 1.956 57.110 55.300 -0.244 0.000 1.102 194 M CB 0.116 32.535 32.600 -0.302 0.000 1.369 194 M HN 0.250 nan 8.290 nan 0.000 0.408 195 L N -0.249 120.796 121.223 -0.296 0.000 3.014 195 L HA 0.265 4.613 4.340 0.013 0.000 0.263 195 L C -0.296 176.546 176.870 -0.047 0.000 1.207 195 L CA -0.309 54.440 54.840 -0.152 0.000 1.017 195 L CB -0.231 41.740 42.059 -0.146 0.000 1.360 195 L HN 0.344 nan 8.230 nan 0.000 0.560 196 N N -0.598 118.054 118.700 -0.081 0.000 2.686 196 N HA -0.250 4.498 4.740 0.013 0.000 0.261 196 N C 0.385 176.026 175.510 0.219 0.000 1.001 196 N CA 0.303 53.387 53.050 0.056 0.000 0.764 196 N CB -0.587 37.943 38.487 0.072 0.000 0.898 196 N HN 0.411 nan 8.380 nan 0.000 0.544 197 W N -0.019 121.293 121.300 0.021 0.000 2.418 197 W HA 0.123 4.791 4.660 0.012 0.000 0.292 197 W C 1.372 177.919 176.519 0.046 0.000 1.213 197 W CA 0.787 58.146 57.345 0.024 0.000 1.283 197 W CB -0.308 29.152 29.460 -0.000 0.000 1.119 197 W HN 0.415 nan 8.180 nan 0.000 0.542 198 M N -2.810 116.974 119.600 0.307 0.000 2.833 198 M HA 0.285 4.772 4.480 0.013 0.000 0.270 198 M C -1.026 175.419 176.300 0.240 0.000 1.209 198 M CA -1.082 54.359 55.300 0.236 0.000 0.826 198 M CB 1.866 34.597 32.600 0.218 0.000 1.657 198 M HN -0.174 nan 8.290 nan 0.000 0.492 199 H N 2.160 121.291 119.070 0.101 0.000 3.138 199 H HA 0.308 4.872 4.556 0.012 0.000 0.275 199 H C -1.499 173.851 175.328 0.036 0.000 0.997 199 H CA 0.754 56.816 56.048 0.023 0.000 1.460 199 H CB -0.017 29.725 29.762 -0.034 0.000 1.524 199 H HN 0.524 nan 8.280 nan 0.000 0.532 200 Y N 3.412 123.504 120.300 -0.348 0.000 2.432 200 Y HA 0.441 4.999 4.550 0.013 0.000 0.322 200 Y C -0.373 175.326 175.900 -0.335 0.000 1.246 200 Y CA -1.193 56.761 58.100 -0.243 0.000 1.268 200 Y CB 0.851 39.222 38.460 -0.149 0.000 1.276 200 Y HN 0.782 nan 8.280 nan 0.000 0.499 201 N N -0.970 117.714 118.700 -0.027 0.000 3.343 201 N HA 0.211 4.958 4.740 0.013 0.000 0.330 201 N C 0.135 175.651 175.510 0.010 0.000 1.560 201 N CA -0.834 52.167 53.050 -0.082 0.000 0.752 201 N CB 0.432 38.871 38.487 -0.081 0.000 1.863 201 N HN 0.683 nan 8.380 nan 0.000 0.636 202 Q N -0.774 118.955 119.800 -0.119 0.000 2.248 202 Q HA -0.167 4.180 4.340 0.013 0.000 0.208 202 Q C 1.109 177.010 176.000 -0.166 0.000 0.984 202 Q CA 2.201 57.813 55.803 -0.317 0.000 0.875 202 Q CB -0.860 27.430 28.738 -0.746 0.000 0.910 202 Q HN 0.875 nan 8.270 nan 0.000 0.433 203 T N -0.723 113.808 114.554 -0.038 0.000 2.977 203 T HA -0.105 4.253 4.350 0.013 0.000 0.271 203 T C 2.026 176.805 174.700 0.132 0.000 1.105 203 T CA 1.108 63.248 62.100 0.067 0.000 1.116 203 T CB -0.774 68.141 68.868 0.079 0.000 0.878 203 T HN 0.328 nan 8.240 nan 0.000 0.509 204 V N 0.393 120.374 119.914 0.112 0.000 2.490 204 V HA -0.155 3.972 4.120 0.013 0.000 0.250 204 V C 2.056 178.264 176.094 0.190 0.000 1.061 204 V CA 1.971 64.338 62.300 0.110 0.000 1.064 204 V CB -0.795 31.039 31.823 0.019 0.000 0.670 204 V HN 0.240 nan 8.190 nan 0.000 0.461 205 D N 0.579 121.101 120.400 0.203 0.000 2.183 205 D HA -0.030 4.618 4.640 0.013 0.000 0.203 205 D C 2.185 178.608 176.300 0.204 0.000 0.969 205 D CA 1.258 55.392 54.000 0.223 0.000 0.842 205 D CB -0.078 40.918 40.800 0.326 0.000 0.957 205 D HN 0.427 nan 8.370 nan 0.000 0.484 206 I N 0.346 121.052 120.570 0.226 0.000 2.315 206 I HA -0.202 3.976 4.170 0.013 0.000 0.248 206 I C 2.369 178.605 176.117 0.199 0.000 1.117 206 I CA 0.612 62.022 61.300 0.184 0.000 1.404 206 I CB -1.047 37.058 38.000 0.176 0.000 1.071 206 I HN 0.266 nan 8.210 nan 0.000 0.419 207 W N 2.291 123.644 121.300 0.089 0.000 2.318 207 W HA -0.265 4.402 4.660 0.012 0.000 0.313 207 W C 2.551 179.146 176.519 0.127 0.000 1.221 207 W CA 2.062 59.471 57.345 0.107 0.000 1.266 207 W CB -0.308 29.200 29.460 0.079 0.000 1.150 207 W HN 0.115 nan 8.180 nan 0.000 0.496 208 S N 0.761 116.655 115.700 0.322 0.000 2.370 208 S HA -0.208 4.270 4.470 0.013 0.000 0.226 208 S C 1.826 176.480 174.600 0.090 0.000 1.033 208 S CA 1.827 60.165 58.200 0.229 0.000 1.011 208 S CB -0.861 62.446 63.200 0.178 0.000 0.852 208 S HN 0.151 nan 8.310 nan 0.000 0.457 209 V N 1.840 121.779 119.914 0.042 0.000 2.343 209 V HA -0.162 3.966 4.120 0.013 0.000 0.247 209 V C 2.674 178.747 176.094 -0.036 0.000 1.051 209 V CA 1.899 64.195 62.300 -0.007 0.000 1.036 209 V CB -1.665 30.155 31.823 -0.005 0.000 0.654 209 V HN 0.585 nan 8.190 nan 0.000 0.451 210 G N -0.838 107.914 108.800 -0.081 0.000 2.476 210 G HA2 -0.309 3.659 3.960 0.013 0.000 0.218 210 G HA3 -0.309 3.659 3.960 0.013 0.000 0.218 210 G C 1.743 176.528 174.900 -0.192 0.000 1.164 210 G CA 1.496 46.492 45.100 -0.173 0.000 0.768 210 G HN 0.543 nan 8.290 nan 0.000 0.560 211 C N 0.208 119.407 119.300 -0.168 0.000 2.429 211 C HA 0.052 4.520 4.460 0.013 0.000 0.277 211 C C 2.857 177.887 174.990 0.066 0.000 1.262 211 C CA 0.513 59.485 59.018 -0.076 0.000 1.733 211 C CB -1.012 26.794 27.740 0.111 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.356 120.988 120.570 0.104 0.000 2.202 212 I HA -0.258 3.919 4.170 0.013 0.000 0.242 212 I C 2.658 178.776 176.117 0.001 0.000 1.091 212 I CA 1.659 62.995 61.300 0.059 0.000 1.368 212 I CB -0.450 37.525 38.000 -0.042 0.000 1.058 212 I HN 0.355 nan 8.210 nan 0.000 0.410 213 M N 0.841 120.419 119.600 -0.036 0.000 2.080 213 M HA -0.245 4.243 4.480 0.013 0.000 0.260 213 M C 2.420 178.652 176.300 -0.112 0.000 1.068 213 M CA 2.303 57.570 55.300 -0.055 0.000 1.109 213 M CB -0.158 32.399 32.600 -0.072 0.000 1.342 213 M HN 0.257 nan 8.290 nan 0.000 0.405 214 A N 0.007 122.721 122.820 -0.177 0.000 1.883 214 A HA -0.273 4.055 4.320 0.013 0.000 0.217 214 A C 1.975 179.534 177.584 -0.042 0.000 1.186 214 A CA 2.208 54.132 52.037 -0.189 0.000 0.624 214 A CB -1.048 17.859 19.000 -0.154 0.000 0.822 214 A HN 0.742 nan 8.150 nan 0.000 0.444 215 E N -0.253 119.933 120.200 -0.024 0.000 2.150 215 E HA -0.130 4.227 4.350 0.013 0.000 0.193 215 E C 1.897 178.508 176.600 0.018 0.000 0.985 215 E CA 0.880 57.286 56.400 0.011 0.000 0.814 215 E CB -0.190 29.554 29.700 0.072 0.000 0.752 215 E HN 0.654 nan 8.360 nan 0.000 0.466 216 L N 0.361 121.592 121.223 0.013 0.000 2.093 216 L HA -0.169 4.178 4.340 0.013 0.000 0.208 216 L C 2.468 179.356 176.870 0.030 0.000 1.085 216 L CA 0.767 55.621 54.840 0.024 0.000 0.755 216 L CB -0.344 41.737 42.059 0.036 0.000 0.904 216 L HN 0.261 nan 8.230 nan 0.000 0.435 217 L N -0.541 120.689 121.223 0.013 0.000 2.109 217 L HA -0.129 4.219 4.340 0.013 0.000 0.207 217 L C 2.567 179.465 176.870 0.047 0.000 1.086 217 L CA 1.765 56.618 54.840 0.022 0.000 0.760 217 L CB -0.524 41.511 42.059 -0.039 0.000 0.910 217 L HN 0.433 nan 8.230 nan 0.000 0.437 218 T N -5.216 109.367 114.554 0.049 0.000 2.990 218 T HA 0.246 4.603 4.350 0.013 0.000 0.250 218 T C 1.489 176.197 174.700 0.013 0.000 1.041 218 T CA 0.494 62.620 62.100 0.043 0.000 1.010 218 T CB 0.812 69.709 68.868 0.047 0.000 1.003 218 T HN 0.370 nan 8.240 nan 0.000 0.499 219 G N 2.006 110.813 108.800 0.012 0.000 2.162 219 G HA2 -0.212 3.756 3.960 0.013 0.000 0.260 219 G HA3 -0.212 3.756 3.960 0.013 0.000 0.260 219 G C 0.032 174.929 174.900 -0.005 0.000 0.976 219 G CA 0.004 45.108 45.100 0.006 0.000 0.655 219 G HN 0.682 nan 8.290 nan 0.000 0.533 220 R N 0.120 120.605 120.500 -0.025 0.000 2.750 220 R HA 0.550 4.898 4.340 0.013 0.000 0.281 220 R C -0.037 176.200 176.300 -0.104 0.000 0.972 220 R CA -0.477 55.585 56.100 -0.065 0.000 0.912 220 R CB 0.655 30.901 30.300 -0.090 0.000 1.187 220 R HN 0.136 nan 8.270 nan 0.000 0.464 221 T N 2.778 117.232 114.554 -0.167 0.000 2.908 221 T HA -0.032 4.326 4.350 0.013 0.000 0.301 221 T C 1.618 176.101 174.700 -0.362 0.000 1.019 221 T CA -0.115 61.815 62.100 -0.284 0.000 1.152 221 T CB 0.463 68.990 68.868 -0.569 0.000 0.966 221 T HN 0.354 nan 8.240 nan 0.000 0.540 222 L N 2.990 123.963 121.223 -0.416 0.000 2.005 222 L HA 0.212 4.559 4.340 0.013 0.000 0.207 222 L C 0.566 176.969 176.870 -0.778 0.000 1.072 222 L CA 1.693 56.144 54.840 -0.648 0.000 0.744 222 L CB -0.233 41.319 42.059 -0.846 0.000 0.895 222 L HN 0.711 nan 8.230 nan 0.000 0.433 223 F N 1.083 120.859 119.950 -0.290 0.000 2.449 223 F HA 0.366 4.900 4.527 0.012 0.000 0.329 223 F C -1.967 173.511 175.800 -0.536 0.000 1.245 223 F CA -1.732 56.107 58.000 -0.268 0.000 1.193 223 F CB 0.362 39.310 39.000 -0.087 0.000 1.425 223 F HN 0.042 nan 8.300 nan 0.000 0.544 224 P HA 0.102 nan 4.420 nan 0.000 0.230 224 P C 0.592 177.633 177.300 -0.433 0.000 1.791 224 P CA 0.237 62.542 63.100 -1.326 0.000 1.020 224 P CB 0.198 31.265 31.700 -1.054 0.000 1.977 225 G N 1.311 110.054 108.800 -0.096 0.000 2.491 225 G HA2 0.171 4.138 3.960 0.013 0.000 0.242 225 G HA3 0.171 4.138 3.960 0.013 0.000 0.242 225 G C 1.181 176.354 174.900 0.456 0.000 1.266 225 G CA -0.137 45.088 45.100 0.209 0.000 0.844 225 G HN 0.339 nan 8.290 nan 0.000 0.571 226 T N -1.732 113.043 114.554 0.368 0.000 3.088 226 T HA 0.193 4.550 4.350 0.013 0.000 0.259 226 T C 0.415 175.273 174.700 0.265 0.000 1.122 226 T CA 0.869 63.202 62.100 0.389 0.000 1.095 226 T CB -0.302 68.683 68.868 0.195 0.000 0.930 226 T HN 0.771 nan 8.240 nan 0.000 0.508 227 D N -2.126 118.400 120.400 0.211 0.000 2.738 227 D HA 0.182 4.830 4.640 0.013 0.000 0.308 227 D C 0.444 176.840 176.300 0.160 0.000 1.311 227 D CA -0.915 53.196 54.000 0.185 0.000 0.799 227 D CB 0.059 40.959 40.800 0.166 0.000 1.332 227 D HN -0.035 nan 8.370 nan 0.000 0.441 228 H N -0.546 118.544 119.070 0.033 0.000 2.319 228 H HA -0.096 4.468 4.556 0.013 0.000 0.297 228 H C 1.499 176.840 175.328 0.023 0.000 1.097 228 H CA 1.434 57.486 56.048 0.007 0.000 1.285 228 H CB 0.067 29.810 29.762 -0.030 0.000 1.368 228 H HN 0.301 nan 8.280 nan 0.000 0.495 229 I N 0.918 121.587 120.570 0.165 0.000 2.202 229 I HA -0.196 3.982 4.170 0.013 0.000 0.242 229 I C 2.323 178.519 176.117 0.132 0.000 1.091 229 I CA 1.182 62.563 61.300 0.136 0.000 1.368 229 I CB -1.077 36.978 38.000 0.092 0.000 1.058 229 I HN 0.202 nan 8.210 nan 0.000 0.410 230 D N 0.650 121.120 120.400 0.117 0.000 2.123 230 D HA -0.275 4.373 4.640 0.013 0.000 0.196 230 D C 2.264 178.619 176.300 0.092 0.000 0.992 230 D CA 1.505 55.567 54.000 0.104 0.000 0.833 230 D CB -0.018 40.849 40.800 0.112 0.000 0.954 230 D HN 0.319 nan 8.370 nan 0.000 0.455 231 Q N -0.819 119.034 119.800 0.090 0.000 2.084 231 Q HA -0.160 4.187 4.340 0.013 0.000 0.202 231 Q C 2.190 178.180 176.000 -0.017 0.000 0.978 231 Q CA 1.092 56.926 55.803 0.052 0.000 0.844 231 Q CB -0.213 28.554 28.738 0.048 0.000 0.898 231 Q HN 0.378 nan 8.270 nan 0.000 0.426 232 L N 0.988 122.218 121.223 0.012 0.000 2.046 232 L HA -0.187 4.161 4.340 0.013 0.000 0.208 232 L C 1.888 178.774 176.870 0.027 0.000 1.077 232 L CA 1.898 56.743 54.840 0.009 0.000 0.747 232 L CB -0.283 41.849 42.059 0.121 0.000 0.896 232 L HN 0.058 nan 8.230 nan 0.000 0.432 233 K N -0.657 119.782 120.400 0.066 0.000 2.063 233 K HA -0.155 4.172 4.320 0.013 0.000 0.208 233 K C 2.068 178.696 176.600 0.046 0.000 1.048 233 K CA 1.787 58.110 56.287 0.061 0.000 0.928 233 K CB -0.372 32.172 32.500 0.073 0.000 0.713 233 K HN 0.356 nan 8.250 nan 0.000 0.442 234 L N 0.699 121.951 121.223 0.049 0.000 2.046 234 L HA -0.196 4.151 4.340 0.013 0.000 0.208 234 L C 2.361 179.281 176.870 0.083 0.000 1.077 234 L CA 1.143 56.043 54.840 0.099 0.000 0.747 234 L CB -0.476 41.682 42.059 0.166 0.000 0.896 234 L HN 0.177 nan 8.230 nan 0.000 0.432 235 I N -0.161 120.296 120.570 -0.188 0.000 2.142 235 I HA -0.312 3.865 4.170 0.013 0.000 0.240 235 I C 2.385 178.495 176.117 -0.010 0.000 1.078 235 I CA 1.432 62.480 61.300 -0.419 0.000 1.343 235 I CB -0.233 37.462 38.000 -0.508 0.000 1.046 235 I HN 0.198 nan 8.210 nan 0.000 0.405 236 L N 0.039 121.277 121.223 0.024 0.000 2.201 236 L HA -0.158 4.190 4.340 0.013 0.000 0.212 236 L C 2.685 179.610 176.870 0.092 0.000 1.105 236 L CA 0.921 55.809 54.840 0.080 0.000 0.775 236 L CB -0.638 41.461 42.059 0.066 0.000 0.913 236 L HN 0.243 nan 8.230 nan 0.000 0.440 237 R N 0.473 121.022 120.500 0.082 0.000 2.096 237 R HA -0.197 4.151 4.340 0.013 0.000 0.235 237 R C 2.294 178.654 176.300 0.100 0.000 1.127 237 R CA 1.409 57.555 56.100 0.076 0.000 0.968 237 R CB -0.097 30.237 30.300 0.057 0.000 0.861 237 R HN 0.217 nan 8.270 nan 0.000 0.440 238 L N 0.301 121.612 121.223 0.148 0.000 2.049 238 L HA -0.066 4.281 4.340 0.013 0.000 0.203 238 L C 1.975 179.013 176.870 0.280 0.000 1.074 238 L CA 1.559 56.496 54.840 0.162 0.000 0.749 238 L CB -0.085 42.094 42.059 0.199 0.000 0.907 238 L HN 0.140 nan 8.230 nan 0.000 0.439 239 V N -2.238 117.862 119.914 0.310 0.000 3.647 239 V HA 0.567 4.695 4.120 0.013 0.000 0.279 239 V C 0.889 177.121 176.094 0.230 0.000 1.314 239 V CA 0.109 62.620 62.300 0.351 0.000 1.125 239 V CB -1.194 30.883 31.823 0.423 0.000 0.907 239 V HN 0.660 nan 8.190 nan 0.000 0.434 240 G N 1.116 110.019 108.800 0.172 0.000 2.705 240 G HA2 -0.055 3.912 3.960 0.013 0.000 0.686 240 G HA3 -0.055 3.912 3.960 0.013 0.000 0.686 240 G C -0.242 174.716 174.900 0.097 0.000 1.285 240 G CA -0.295 44.874 45.100 0.116 0.000 0.800 240 G HN 1.338 nan 8.290 nan 0.000 0.611 241 T N 0.697 115.286 114.554 0.058 0.000 2.898 241 T HA 0.630 4.987 4.350 0.013 0.000 0.301 241 T C -1.587 173.126 174.700 0.022 0.000 1.049 241 T CA -0.504 61.615 62.100 0.032 0.000 1.095 241 T CB 1.378 70.245 68.868 -0.003 0.000 0.976 241 T HN 0.694 nan 8.240 nan 0.000 0.539 242 P HA 0.310 nan 4.420 nan 0.000 0.272 242 P C 0.463 177.741 177.300 -0.037 0.000 1.223 242 P CA -0.239 62.846 63.100 -0.026 0.000 0.784 242 P CB 0.287 31.922 31.700 -0.109 0.000 0.923 243 G N 0.220 109.007 108.800 -0.023 0.000 2.557 243 G HA2 0.395 4.363 3.960 0.013 0.000 0.292 243 G HA3 0.395 4.363 3.960 0.013 0.000 0.292 243 G C 1.092 175.968 174.900 -0.041 0.000 1.237 243 G CA -0.104 44.982 45.100 -0.024 0.000 0.978 243 G HN 0.468 nan 8.290 nan 0.000 0.498 244 A N -0.907 121.892 122.820 -0.034 0.000 1.940 244 A HA -0.070 4.258 4.320 0.013 0.000 0.219 244 A C 2.021 179.583 177.584 -0.038 0.000 1.176 244 A CA 2.153 54.166 52.037 -0.040 0.000 0.631 244 A CB -0.547 18.436 19.000 -0.029 0.000 0.814 244 A HN 0.773 nan 8.150 nan 0.000 0.446 245 E N -0.787 119.398 120.200 -0.024 0.000 2.058 245 E HA -0.210 4.148 4.350 0.013 0.000 0.194 245 E C 1.908 178.495 176.600 -0.021 0.000 0.997 245 E CA 1.454 57.845 56.400 -0.015 0.000 0.801 245 E CB -0.177 29.523 29.700 -0.001 0.000 0.746 245 E HN 0.478 nan 8.360 nan 0.000 0.450 246 L N 0.832 122.038 121.223 -0.028 0.000 2.109 246 L HA -0.093 4.254 4.340 0.013 0.000 0.207 246 L C 2.082 178.891 176.870 -0.102 0.000 1.086 246 L CA 1.317 56.133 54.840 -0.041 0.000 0.760 246 L CB -0.424 41.618 42.059 -0.028 0.000 0.910 246 L HN 0.205 nan 8.230 nan 0.000 0.437 247 L N -0.422 120.725 121.223 -0.127 0.000 2.013 247 L HA -0.306 4.042 4.340 0.013 0.000 0.212 247 L C 2.630 179.425 176.870 -0.125 0.000 1.073 247 L CA 1.744 56.483 54.840 -0.168 0.000 0.753 247 L CB -0.652 41.323 42.059 -0.139 0.000 0.890 247 L HN 0.264 nan 8.230 nan 0.000 0.432 248 K N 0.121 120.475 120.400 -0.077 0.000 2.113 248 K HA -0.227 4.101 4.320 0.013 0.000 0.208 248 K C 1.992 178.568 176.600 -0.040 0.000 1.047 248 K CA 1.530 57.787 56.287 -0.050 0.000 0.928 248 K CB -0.087 32.395 32.500 -0.031 0.000 0.716 248 K HN 0.359 nan 8.250 nan 0.000 0.446 249 K N 0.373 120.751 120.400 -0.037 0.000 2.366 249 K HA 0.044 4.372 4.320 0.013 0.000 0.198 249 K C 0.547 177.145 176.600 -0.004 0.000 1.044 249 K CA 0.322 56.606 56.287 -0.005 0.000 0.973 249 K CB 0.133 32.645 32.500 0.019 0.000 0.767 249 K HN 0.109 nan 8.250 nan 0.000 0.475 250 I N 2.845 123.370 120.570 -0.075 0.000 2.453 250 I HA -0.084 4.094 4.170 0.013 0.000 0.300 250 I C 1.262 177.354 176.117 -0.040 0.000 1.159 250 I CA -0.155 61.087 61.300 -0.096 0.000 1.379 250 I CB 0.603 38.393 38.000 -0.350 0.000 1.460 250 I HN 0.142 nan 8.210 nan 0.000 0.601 251 S N 2.103 117.818 115.700 0.026 0.000 2.447 251 S HA -0.103 4.375 4.470 0.013 0.000 0.233 251 S C 1.185 175.803 174.600 0.031 0.000 1.006 251 S CA -0.006 58.212 58.200 0.029 0.000 0.957 251 S CB -0.095 63.136 63.200 0.052 0.000 0.773 251 S HN 0.595 nan 8.310 nan 0.000 0.507 252 S N 1.695 117.424 115.700 0.049 0.000 2.443 252 S HA 0.118 4.595 4.470 0.013 0.000 0.284 252 S C 1.020 175.629 174.600 0.015 0.000 1.206 252 S CA -0.496 57.736 58.200 0.053 0.000 1.074 252 S CB 0.473 63.738 63.200 0.109 0.000 0.963 252 S HN 0.553 nan 8.310 nan 0.000 0.501 253 E N 3.650 123.858 120.200 0.014 0.000 2.077 253 E HA -0.146 4.211 4.350 0.013 0.000 0.193 253 E C 1.861 178.466 176.600 0.009 0.000 0.989 253 E CA 1.601 58.001 56.400 0.001 0.000 0.800 253 E CB -0.128 29.575 29.700 0.005 0.000 0.746 253 E HN 0.880 nan 8.360 nan 0.000 0.452 254 S N 0.705 116.423 115.700 0.029 0.000 2.355 254 S HA -0.076 4.402 4.470 0.013 0.000 0.222 254 S C 2.271 176.916 174.600 0.076 0.000 1.031 254 S CA 0.933 59.160 58.200 0.046 0.000 0.993 254 S CB -0.375 62.850 63.200 0.042 0.000 0.859 254 S HN 0.368 nan 8.310 nan 0.000 0.453 255 A N 2.271 125.142 122.820 0.085 0.000 1.933 255 A HA -0.034 4.294 4.320 0.013 0.000 0.218 255 A C 2.312 179.894 177.584 -0.003 0.000 1.175 255 A CA 1.519 53.635 52.037 0.131 0.000 0.628 255 A CB -0.708 18.431 19.000 0.231 0.000 0.814 255 A HN 0.541 nan 8.150 nan 0.000 0.444 256 R N -0.160 120.281 120.500 -0.098 0.000 2.092 256 R HA -0.131 4.217 4.340 0.013 0.000 0.231 256 R C 2.182 178.425 176.300 -0.094 0.000 1.119 256 R CA 1.459 57.456 56.100 -0.172 0.000 0.970 256 R CB -0.323 29.887 30.300 -0.151 0.000 0.864 256 R HN 0.662 nan 8.270 nan 0.000 0.440 257 N N -0.090 118.596 118.700 -0.022 0.000 2.188 257 N HA -0.224 4.523 4.740 0.013 0.000 0.184 257 N C 1.669 177.202 175.510 0.038 0.000 1.018 257 N CA 1.168 54.220 53.050 0.002 0.000 0.858 257 N CB -0.151 38.350 38.487 0.024 0.000 0.989 257 N HN 0.279 nan 8.380 nan 0.000 0.426 258 Y N 1.787 122.071 120.300 -0.025 0.000 2.145 258 Y HA -0.089 4.468 4.550 0.013 0.000 0.286 258 Y C 2.394 178.287 175.900 -0.012 0.000 1.145 258 Y CA 1.121 59.220 58.100 -0.002 0.000 1.148 258 Y CB -0.528 37.950 38.460 0.031 0.000 0.981 258 Y HN -0.018 nan 8.280 nan 0.000 0.507 259 I N 0.827 121.268 120.570 -0.215 0.000 2.194 259 I HA -0.374 3.803 4.170 0.013 0.000 0.246 259 I C 2.108 178.061 176.117 -0.273 0.000 1.093 259 I CA 1.892 63.013 61.300 -0.299 0.000 1.355 259 I CB -1.220 36.620 38.000 -0.267 0.000 1.046 259 I HN 0.472 nan 8.210 nan 0.000 0.413 260 Q N -0.041 119.643 119.800 -0.194 0.000 2.437 260 Q HA -0.111 4.237 4.340 0.013 0.000 0.210 260 Q C 2.080 178.000 176.000 -0.134 0.000 0.972 260 Q CA 1.427 57.145 55.803 -0.141 0.000 0.903 260 Q CB -0.095 28.584 28.738 -0.099 0.000 0.967 260 Q HN 0.601 nan 8.270 nan 0.000 0.486 261 S N -0.242 115.351 115.700 -0.179 0.000 2.496 261 S HA 0.046 4.523 4.470 0.013 0.000 0.224 261 S C 0.844 175.352 174.600 -0.153 0.000 0.996 261 S CA -0.111 58.005 58.200 -0.139 0.000 0.927 261 S CB -0.099 63.036 63.200 -0.108 0.000 0.774 261 S HN 0.164 nan 8.310 nan 0.000 0.524 262 L N 2.667 123.761 121.223 -0.215 0.000 2.371 262 L HA 0.298 4.646 4.340 0.013 0.000 0.272 262 L C 0.224 177.039 176.870 -0.091 0.000 1.124 262 L CA -0.577 54.166 54.840 -0.161 0.000 0.816 262 L CB 0.595 42.536 42.059 -0.198 0.000 1.129 262 L HN 0.047 nan 8.230 nan 0.000 0.448 263 T N 2.617 117.138 114.554 -0.055 0.000 2.902 263 T HA 0.028 4.386 4.350 0.013 0.000 0.301 263 T C 0.196 174.879 174.700 -0.029 0.000 1.012 263 T CA -0.269 61.811 62.100 -0.034 0.000 1.151 263 T CB 0.246 69.103 68.868 -0.018 0.000 0.946 263 T HN 0.477 nan 8.240 nan 0.000 0.542 264 Q N 2.459 122.244 119.800 -0.024 0.000 2.364 264 Q HA 0.394 4.742 4.340 0.013 0.000 0.267 264 Q C -0.298 175.702 176.000 0.000 0.000 0.999 264 Q CA 0.334 56.128 55.803 -0.015 0.000 0.886 264 Q CB 0.580 29.309 28.738 -0.014 0.000 1.243 264 Q HN 0.572 nan 8.270 nan 0.000 0.415 265 M N 3.117 122.724 119.600 0.011 0.000 2.386 265 M HA 0.435 4.922 4.480 0.013 0.000 0.293 265 M C -2.458 173.865 176.300 0.038 0.000 1.120 265 M CA -2.083 53.232 55.300 0.025 0.000 0.909 265 M CB 2.543 35.162 32.600 0.031 0.000 1.661 265 M HN 0.408 nan 8.290 nan 0.000 0.452 266 P HA 0.203 nan 4.420 nan 0.000 0.279 266 P C -1.299 176.050 177.300 0.081 0.000 1.252 266 P CA -0.557 62.575 63.100 0.053 0.000 0.811 266 P CB 0.813 32.539 31.700 0.044 0.000 1.035 267 K N 2.380 122.839 120.400 0.099 0.000 2.489 267 K HA 0.066 4.394 4.320 0.013 0.000 0.278 267 K C 0.291 176.986 176.600 0.159 0.000 1.000 267 K CA 0.138 56.517 56.287 0.153 0.000 1.012 267 K CB 0.016 32.600 32.500 0.141 0.000 0.903 267 K HN 0.424 nan 8.250 nan 0.000 0.485 268 M N 2.697 122.423 119.600 0.211 0.000 2.202 268 M HA 0.025 4.512 4.480 0.013 0.000 0.316 268 M C 0.643 177.107 176.300 0.273 0.000 1.138 268 M CA -0.369 55.037 55.300 0.176 0.000 1.151 268 M CB 0.441 33.098 32.600 0.095 0.000 1.422 268 M HN 0.566 nan 8.290 nan 0.000 0.471 269 N N 1.053 119.863 118.700 0.184 0.000 2.405 269 N HA 0.044 4.792 4.740 0.013 0.000 0.260 269 N C -0.036 175.642 175.510 0.280 0.000 1.152 269 N CA 0.186 53.359 53.050 0.205 0.000 0.948 269 N CB 0.332 38.883 38.487 0.106 0.000 1.111 269 N HN 0.443 nan 8.380 nan 0.000 0.485 270 F N 2.430 122.422 119.950 0.069 0.000 2.293 270 F HA -0.013 4.522 4.527 0.013 0.000 0.300 270 F C 2.236 178.135 175.800 0.165 0.000 1.086 270 F CA 0.733 58.825 58.000 0.152 0.000 1.375 270 F CB -0.668 38.459 39.000 0.213 0.000 1.045 270 F HN 0.669 nan 8.300 nan 0.000 0.516 271 A N -0.145 122.836 122.820 0.268 0.000 2.015 271 A HA -0.176 4.151 4.320 0.013 0.000 0.219 271 A C 1.930 179.566 177.584 0.087 0.000 1.163 271 A CA 1.706 53.840 52.037 0.162 0.000 0.646 271 A CB -0.909 18.157 19.000 0.109 0.000 0.806 271 A HN 0.474 nan 8.150 nan 0.000 0.448 272 N N -0.770 117.961 118.700 0.052 0.000 2.446 272 N HA 0.025 4.773 4.740 0.013 0.000 0.179 272 N C 1.246 176.693 175.510 -0.105 0.000 1.054 272 N CA 0.678 53.720 53.050 -0.014 0.000 0.905 272 N CB 0.223 38.705 38.487 -0.008 0.000 0.973 272 N HN 0.275 nan 8.380 nan 0.000 0.448 273 V N -0.068 119.732 119.914 -0.191 0.000 2.500 273 V HA -0.010 4.118 4.120 0.013 0.000 0.243 273 V C 0.171 175.879 176.094 -0.642 0.000 1.039 273 V CA 1.153 63.143 62.300 -0.518 0.000 1.053 273 V CB -0.169 31.145 31.823 -0.848 0.000 0.695 273 V HN 0.164 nan 8.190 nan 0.000 0.463 274 F N 0.557 120.448 119.950 -0.098 0.000 2.461 274 F HA 0.481 5.016 4.527 0.014 0.000 0.321 274 F C 0.298 176.072 175.800 -0.044 0.000 1.203 274 F CA -0.491 57.459 58.000 -0.083 0.000 1.238 274 F CB -0.312 38.637 39.000 -0.085 0.000 1.528 274 F HN -0.042 nan 8.300 nan 0.000 0.554 275 I N 1.707 122.302 120.570 0.042 0.000 2.741 275 I HA 0.099 4.276 4.170 0.013 0.000 0.288 275 I C 1.417 177.564 176.117 0.051 0.000 1.192 275 I CA 0.979 62.298 61.300 0.032 0.000 1.426 275 I CB -0.012 37.984 38.000 -0.007 0.000 1.367 275 I HN 0.786 nan 8.210 nan 0.000 0.563 276 G N 4.104 112.934 108.800 0.050 0.000 2.199 276 G HA2 -0.240 3.727 3.960 0.013 0.000 0.254 276 G HA3 -0.240 3.727 3.960 0.013 0.000 0.254 276 G C 0.447 175.379 174.900 0.053 0.000 0.982 276 G CA -0.034 45.093 45.100 0.045 0.000 0.632 276 G HN 1.007 nan 8.290 nan 0.000 0.529 277 A N 0.105 122.966 122.820 0.068 0.000 2.445 277 A HA 0.535 4.863 4.320 0.013 0.000 0.242 277 A C 0.768 178.372 177.584 0.033 0.000 1.075 277 A CA 0.449 52.516 52.037 0.050 0.000 0.777 277 A CB 0.198 19.222 19.000 0.041 0.000 1.013 277 A HN 0.852 nan 8.150 nan 0.000 0.493 278 N N 1.811 120.530 118.700 0.032 0.000 2.301 278 N HA -0.012 4.736 4.740 0.013 0.000 0.267 278 N C -1.728 173.776 175.510 -0.009 0.000 1.304 278 N CA -1.182 51.893 53.050 0.042 0.000 0.851 278 N CB 0.656 39.221 38.487 0.130 0.000 1.070 278 N HN 0.209 nan 8.380 nan 0.000 0.483 279 P HA -0.136 nan 4.420 nan 0.000 0.217 279 P C 1.404 178.695 177.300 -0.015 0.000 1.148 279 P CA 1.120 64.224 63.100 0.007 0.000 0.828 279 P CB 0.248 31.962 31.700 0.023 0.000 0.783 280 L N -1.604 119.621 121.223 0.003 0.000 2.156 280 L HA -0.088 4.259 4.340 0.013 0.000 0.208 280 L C 2.423 179.144 176.870 -0.250 0.000 1.095 280 L CA 1.227 56.088 54.840 0.035 0.000 0.770 280 L CB -1.001 41.168 42.059 0.183 0.000 0.914 280 L HN -0.036 nan 8.230 nan 0.000 0.439 281 A N -0.157 122.340 122.820 -0.538 0.000 1.898 281 A HA -0.122 4.206 4.320 0.013 0.000 0.216 281 A C 2.328 179.607 177.584 -0.507 0.000 1.181 281 A CA 1.475 52.957 52.037 -0.926 0.000 0.620 281 A CB -0.697 17.828 19.000 -0.791 0.000 0.819 281 A HN 0.165 nan 8.150 nan 0.000 0.442 282 V N 0.544 120.295 119.914 -0.271 0.000 2.287 282 V HA -0.291 3.837 4.120 0.013 0.000 0.248 282 V C 2.341 178.370 176.094 -0.108 0.000 1.053 282 V CA 2.565 64.796 62.300 -0.114 0.000 1.027 282 V CB -0.875 30.967 31.823 0.032 0.000 0.646 282 V HN 0.728 nan 8.190 nan 0.000 0.447 283 D N -0.357 119.981 120.400 -0.104 0.000 2.104 283 D HA -0.199 4.449 4.640 0.013 0.000 0.194 283 D C 1.964 178.170 176.300 -0.157 0.000 0.994 283 D CA 1.330 55.292 54.000 -0.063 0.000 0.830 283 D CB -0.135 40.713 40.800 0.080 0.000 0.959 283 D HN 0.264 nan 8.370 nan 0.000 0.452 284 L N 0.205 121.208 121.223 -0.366 0.000 2.017 284 L HA -0.056 4.291 4.340 0.013 0.000 0.208 284 L C 2.139 178.834 176.870 -0.292 0.000 1.073 284 L CA 1.475 55.995 54.840 -0.534 0.000 0.745 284 L CB -0.639 40.951 42.059 -0.781 0.000 0.894 284 L HN 0.207 nan 8.230 nan 0.000 0.432 285 L N -0.637 120.426 121.223 -0.267 0.000 2.042 285 L HA -0.259 4.089 4.340 0.013 0.000 0.210 285 L C 2.532 179.378 176.870 -0.041 0.000 1.076 285 L CA 1.645 56.402 54.840 -0.138 0.000 0.749 285 L CB -0.648 41.304 42.059 -0.179 0.000 0.893 285 L HN 0.374 nan 8.230 nan 0.000 0.432 286 E N 0.013 120.085 120.200 -0.213 0.000 2.160 286 E HA -0.233 4.125 4.350 0.013 0.000 0.195 286 E C 2.070 178.538 176.600 -0.220 0.000 0.991 286 E CA 1.099 57.207 56.400 -0.487 0.000 0.810 286 E CB 0.008 29.384 29.700 -0.540 0.000 0.742 286 E HN 0.497 nan 8.360 nan 0.000 0.466 287 K N -0.251 120.073 120.400 -0.128 0.000 2.305 287 K HA 0.072 4.400 4.320 0.013 0.000 0.199 287 K C 2.001 178.602 176.600 0.003 0.000 1.047 287 K CA 0.576 56.836 56.287 -0.045 0.000 0.976 287 K CB 0.151 32.639 32.500 -0.021 0.000 0.765 287 K HN 0.117 nan 8.250 nan 0.000 0.474 288 M N 0.382 119.973 119.600 -0.016 0.000 2.325 288 M HA 0.013 4.501 4.480 0.013 0.000 0.265 288 M C 0.892 177.231 176.300 0.065 0.000 1.094 288 M CA 1.024 56.339 55.300 0.025 0.000 1.161 288 M CB 0.146 32.730 32.600 -0.027 0.000 1.358 288 M HN -0.020 nan 8.290 nan 0.000 0.446 289 L N 1.697 122.930 121.223 0.017 0.000 2.796 289 L HA 0.206 4.553 4.340 0.013 0.000 0.235 289 L C -0.721 176.324 176.870 0.291 0.000 1.344 289 L CA -0.630 54.203 54.840 -0.012 0.000 1.245 289 L CB -0.465 41.567 42.059 -0.045 0.000 1.556 289 L HN -0.050 nan 8.230 nan 0.000 0.423 290 V N 0.706 120.829 119.914 0.349 0.000 2.439 290 V HA 0.079 4.206 4.120 0.013 0.000 0.282 290 V C 1.038 177.384 176.094 0.420 0.000 1.039 290 V CA -0.504 61.983 62.300 0.312 0.000 0.913 290 V CB 2.336 34.268 31.823 0.181 0.000 0.983 290 V HN 0.359 nan 8.190 nan 0.000 0.460 291 L N 2.701 124.123 121.223 0.333 0.000 2.017 291 L HA 0.026 4.374 4.340 0.013 0.000 0.208 291 L C 1.274 178.247 176.870 0.171 0.000 1.073 291 L CA 1.670 56.649 54.840 0.232 0.000 0.745 291 L CB -0.306 41.877 42.059 0.208 0.000 0.894 291 L HN 0.798 nan 8.230 nan 0.000 0.432 292 D N -1.164 119.330 120.400 0.157 0.000 2.346 292 D HA -0.006 4.642 4.640 0.013 0.000 0.260 292 D C 1.419 177.796 176.300 0.128 0.000 1.252 292 D CA 0.744 54.821 54.000 0.128 0.000 0.895 292 D CB 1.196 42.052 40.800 0.093 0.000 1.097 292 D HN 0.369 nan 8.370 nan 0.000 0.489 293 S N 2.878 118.650 115.700 0.120 0.000 2.399 293 S HA -0.196 4.282 4.470 0.013 0.000 0.231 293 S C 1.278 175.937 174.600 0.099 0.000 1.022 293 S CA 0.698 58.966 58.200 0.114 0.000 0.983 293 S CB 0.008 63.264 63.200 0.093 0.000 0.803 293 S HN 0.430 nan 8.310 nan 0.000 0.480 294 D N 1.914 122.366 120.400 0.086 0.000 2.221 294 D HA -0.035 4.613 4.640 0.013 0.000 0.204 294 D C 1.646 177.988 176.300 0.070 0.000 0.982 294 D CA 1.113 55.155 54.000 0.070 0.000 0.857 294 D CB -0.124 40.713 40.800 0.060 0.000 0.934 294 D HN 0.601 nan 8.370 nan 0.000 0.475 295 K N -0.284 120.165 120.400 0.082 0.000 2.358 295 K HA 0.162 4.490 4.320 0.013 0.000 0.197 295 K C 0.480 177.133 176.600 0.087 0.000 1.025 295 K CA -0.262 56.071 56.287 0.076 0.000 1.104 295 K CB 0.898 33.441 32.500 0.071 0.000 0.855 295 K HN -0.032 nan 8.250 nan 0.000 0.531 296 R N 1.424 121.989 120.500 0.109 0.000 2.590 296 R HA 0.114 4.462 4.340 0.013 0.000 0.274 296 R C 0.320 176.678 176.300 0.097 0.000 1.061 296 R CA -0.171 56.002 56.100 0.121 0.000 1.081 296 R CB 0.466 30.863 30.300 0.162 0.000 0.984 296 R HN 0.102 nan 8.270 nan 0.000 0.448 297 I N 2.014 122.637 120.570 0.088 0.000 2.815 297 I HA -0.109 4.068 4.170 0.013 0.000 0.291 297 I C 0.856 177.031 176.117 0.096 0.000 1.209 297 I CA 0.659 62.010 61.300 0.085 0.000 1.431 297 I CB 0.709 38.756 38.000 0.077 0.000 1.351 297 I HN 0.731 nan 8.210 nan 0.000 0.585 298 T N 3.697 118.307 114.554 0.094 0.000 2.847 298 T HA 0.470 4.828 4.350 0.013 0.000 0.279 298 T C 1.067 175.829 174.700 0.103 0.000 0.984 298 T CA -0.203 61.961 62.100 0.106 0.000 0.988 298 T CB 1.556 70.481 68.868 0.095 0.000 1.040 298 T HN 0.699 nan 8.240 nan 0.000 0.528 299 A N 0.881 123.772 122.820 0.118 0.000 1.902 299 A HA 0.170 4.498 4.320 0.013 0.000 0.217 299 A C 2.647 180.246 177.584 0.025 0.000 1.181 299 A CA 1.912 53.975 52.037 0.043 0.000 0.623 299 A CB -1.596 17.396 19.000 -0.013 0.000 0.818 299 A HN 1.248 nan 8.150 nan 0.000 0.443 300 A N -0.832 122.020 122.820 0.052 0.000 1.902 300 A HA -0.212 4.116 4.320 0.013 0.000 0.217 300 A C 2.125 179.747 177.584 0.063 0.000 1.181 300 A CA 1.768 53.838 52.037 0.056 0.000 0.623 300 A CB -0.574 18.468 19.000 0.069 0.000 0.818 300 A HN 0.639 nan 8.150 nan 0.000 0.443 301 Q N -0.676 119.168 119.800 0.075 0.000 2.084 301 Q HA -0.048 4.299 4.340 0.013 0.000 0.202 301 Q C 2.377 178.444 176.000 0.111 0.000 0.978 301 Q CA 1.464 57.318 55.803 0.086 0.000 0.844 301 Q CB -0.384 28.407 28.738 0.089 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.426 302 A N 0.587 123.480 122.820 0.121 0.000 1.969 302 A HA -0.136 4.192 4.320 0.013 0.000 0.218 302 A C 2.010 179.758 177.584 0.272 0.000 1.169 302 A CA 0.949 53.108 52.037 0.203 0.000 0.635 302 A CB -0.603 18.495 19.000 0.164 0.000 0.810 302 A HN 0.308 nan 8.150 nan 0.000 0.445 303 L N -0.914 120.355 121.223 0.076 0.000 2.127 303 L HA -0.192 4.156 4.340 0.013 0.000 0.211 303 L C 2.774 179.506 176.870 -0.230 0.000 1.089 303 L CA 1.010 55.844 54.840 -0.010 0.000 0.757 303 L CB -0.321 41.722 42.059 -0.027 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.288 120.398 122.820 -0.222 0.000 2.208 304 A HA -0.069 4.258 4.320 0.013 0.000 0.209 304 A C 1.022 178.610 177.584 0.006 0.000 1.161 304 A CA -0.046 51.809 52.037 -0.304 0.000 0.782 304 A CB -0.603 18.355 19.000 -0.071 0.000 0.816 304 A HN 0.327 nan 8.150 nan 0.000 0.477 305 H N 0.024 119.144 119.070 0.084 0.000 2.815 305 H HA 0.292 4.856 4.556 0.012 0.000 0.350 305 H C 1.427 176.807 175.328 0.085 0.000 1.080 305 H CA 0.450 56.557 56.048 0.098 0.000 1.433 305 H CB 1.160 30.996 29.762 0.123 0.000 1.432 305 H HN 0.155 nan 8.280 nan 0.000 0.592 306 A N 5.103 127.759 122.820 -0.272 0.000 2.076 306 A HA -0.256 4.072 4.320 0.013 0.000 0.220 306 A C 1.962 179.585 177.584 0.065 0.000 1.160 306 A CA 1.255 53.239 52.037 -0.088 0.000 0.653 306 A CB -0.880 18.018 19.000 -0.170 0.000 0.801 306 A HN 0.850 nan 8.150 nan 0.000 0.455 307 Y N -0.361 119.960 120.300 0.035 0.000 2.256 307 Y HA -0.191 4.366 4.550 0.013 0.000 0.288 307 Y C 1.091 176.806 175.900 -0.309 0.000 1.155 307 Y CA 1.376 59.344 58.100 -0.220 0.000 1.203 307 Y CB -0.392 37.774 38.460 -0.491 0.000 0.980 307 Y HN 0.354 nan 8.280 nan 0.000 0.530 308 F N -1.205 118.850 119.950 0.175 0.000 2.639 308 F HA 0.348 4.883 4.527 0.013 0.000 0.300 308 F C 1.992 177.833 175.800 0.068 0.000 1.109 308 F CA 0.110 58.177 58.000 0.112 0.000 1.335 308 F CB -0.491 38.671 39.000 0.270 0.000 1.014 308 F HN 0.029 nan 8.300 nan 0.000 0.537 309 A N 1.081 123.979 122.820 0.129 0.000 1.958 309 A HA -0.323 4.005 4.320 0.013 0.000 0.221 309 A C 2.297 179.870 177.584 -0.019 0.000 1.178 309 A CA 2.405 54.488 52.037 0.077 0.000 0.642 309 A CB -0.717 18.293 19.000 0.015 0.000 0.816 309 A HN 0.630 nan 8.150 nan 0.000 0.453 310 Q N -2.880 116.826 119.800 -0.156 0.000 2.435 310 Q HA -0.018 4.330 4.340 0.013 0.000 0.207 310 Q C 1.323 176.977 176.000 -0.575 0.000 0.956 310 Q CA 1.382 56.955 55.803 -0.384 0.000 0.917 310 Q CB -0.318 28.107 28.738 -0.523 0.000 0.997 310 Q HN 0.763 nan 8.270 nan 0.000 0.497 311 Y N -0.488 119.704 120.300 -0.179 0.000 2.535 311 Y HA 0.178 4.735 4.550 0.012 0.000 0.264 311 Y C 0.828 176.468 175.900 -0.433 0.000 1.087 311 Y CA -0.557 57.275 58.100 -0.446 0.000 1.285 311 Y CB 0.347 38.278 38.460 -0.882 0.000 1.200 311 Y HN 0.232 nan 8.280 nan 0.000 0.514 312 H N 1.791 120.799 119.070 -0.104 0.000 3.004 312 H HA 0.033 4.597 4.556 0.013 0.000 0.316 312 H C -1.027 174.362 175.328 0.103 0.000 1.014 312 H CA 0.482 56.605 56.048 0.126 0.000 1.454 312 H CB 0.556 30.450 29.762 0.221 0.000 1.472 312 H HN 0.152 nan 8.280 nan 0.000 0.571 313 D N 6.908 127.233 120.400 -0.124 0.000 2.479 313 D HA 0.192 4.840 4.640 0.013 0.000 0.246 313 D C -2.142 174.051 176.300 -0.179 0.000 1.336 313 D CA -2.201 51.672 54.000 -0.212 0.000 0.967 313 D CB 1.866 42.646 40.800 -0.032 0.000 1.275 313 D HN 0.292 nan 8.370 nan 0.000 0.577 314 P HA 0.001 nan 4.420 nan 0.000 0.225 314 P C 0.333 177.642 177.300 0.017 0.000 1.148 314 P CA 0.721 63.791 63.100 -0.051 0.000 0.779 314 P CB 0.430 32.111 31.700 -0.032 0.000 0.780 315 D N -1.537 118.859 120.400 -0.007 0.000 2.349 315 D HA -0.014 4.633 4.640 0.013 0.000 0.214 315 D C 0.369 176.687 176.300 0.030 0.000 1.063 315 D CA 0.667 54.676 54.000 0.016 0.000 0.847 315 D CB 0.088 40.890 40.800 0.002 0.000 0.933 315 D HN 0.138 nan 8.370 nan 0.000 0.513 316 D N 0.550 120.976 120.400 0.045 0.000 2.804 316 D HA 0.077 4.725 4.640 0.013 0.000 0.308 316 D C -0.642 175.715 176.300 0.095 0.000 1.371 316 D CA -0.088 53.947 54.000 0.058 0.000 0.823 316 D CB 0.114 40.948 40.800 0.057 0.000 1.126 316 D HN -0.098 nan 8.370 nan 0.000 0.467 317 E N 1.470 121.736 120.200 0.110 0.000 3.374 317 E HA 0.229 4.586 4.350 0.013 0.000 0.223 317 E C -2.362 174.331 176.600 0.155 0.000 1.210 317 E CA -1.556 54.927 56.400 0.139 0.000 0.987 317 E CB 1.433 31.226 29.700 0.155 0.000 1.322 317 E HN 0.224 nan 8.360 nan 0.000 0.404 318 P HA 0.023 nan 4.420 nan 0.000 0.272 318 P C 0.068 177.539 177.300 0.285 0.000 1.230 318 P CA -0.300 62.922 63.100 0.204 0.000 0.788 318 P CB 0.982 32.792 31.700 0.184 0.000 0.949 319 V N -1.889 118.146 119.914 0.202 0.000 3.096 319 V HA 0.856 4.983 4.120 0.013 0.000 0.319 319 V C 0.042 176.166 176.094 0.050 0.000 1.082 319 V CA -1.233 61.133 62.300 0.110 0.000 1.022 319 V CB 0.758 32.605 31.823 0.040 0.000 1.103 319 V HN 0.724 nan 8.190 nan 0.000 0.455 320 A N 0.662 123.308 122.820 -0.290 0.000 2.293 320 A HA 0.589 4.917 4.320 0.013 0.000 0.302 320 A C -0.129 177.417 177.584 -0.063 0.000 1.119 320 A CA -0.572 51.213 52.037 -0.421 0.000 0.823 320 A CB 0.093 18.555 19.000 -0.897 0.000 1.097 320 A HN 0.952 nan 8.150 nan 0.000 0.491 321 D N 1.414 121.827 120.400 0.021 0.000 2.400 321 D HA 0.271 4.919 4.640 0.013 0.000 0.238 321 D C -2.259 174.194 176.300 0.255 0.000 1.157 321 D CA -0.442 53.629 54.000 0.118 0.000 0.889 321 D CB -0.048 40.809 40.800 0.096 0.000 1.199 321 D HN 0.202 nan 8.370 nan 0.000 0.436 322 P HA -0.042 nan 4.420 nan 0.000 0.264 322 P C -0.801 176.628 177.300 0.216 0.000 1.183 322 P CA 0.282 63.478 63.100 0.160 0.000 0.763 322 P CB 0.070 31.831 31.700 0.103 0.000 0.807 323 Y N 3.075 123.312 120.300 -0.104 0.000 2.356 323 Y HA 0.274 4.830 4.550 0.011 0.000 0.334 323 Y C -0.234 175.613 175.900 -0.088 0.000 0.958 323 Y CA -1.115 56.801 58.100 -0.306 0.000 1.196 323 Y CB 0.641 38.727 38.460 -0.623 0.000 1.137 323 Y HN 0.253 nan 8.280 nan 0.000 0.485 324 D N 5.583 125.765 120.400 -0.365 0.000 2.336 324 D HA 0.041 4.688 4.640 0.013 0.000 0.249 324 D C -0.121 175.911 176.300 -0.447 0.000 1.213 324 D CA 0.116 53.952 54.000 -0.273 0.000 0.870 324 D CB 0.803 41.555 40.800 -0.081 0.000 1.076 324 D HN 0.857 nan 8.370 nan 0.000 0.483 325 Q N 1.413 120.986 119.800 -0.378 0.000 2.182 325 Q HA 0.124 4.472 4.340 0.013 0.000 0.270 325 Q C 0.855 176.672 176.000 -0.305 0.000 0.861 325 Q CA -0.439 55.142 55.803 -0.370 0.000 1.098 325 Q CB 0.272 28.775 28.738 -0.392 0.000 1.188 325 Q HN 0.256 nan 8.270 nan 0.000 0.464 326 S N 0.568 116.217 115.700 -0.085 0.000 2.440 326 S HA -0.228 4.250 4.470 0.013 0.000 0.238 326 S C 1.585 176.205 174.600 0.032 0.000 1.010 326 S CA 0.960 59.142 58.200 -0.028 0.000 0.972 326 S CB -0.902 62.314 63.200 0.026 0.000 0.774 326 S HN 0.675 nan 8.310 nan 0.000 0.501 327 F N 2.118 122.142 119.950 0.122 0.000 2.333 327 F HA 0.139 4.673 4.527 0.012 0.000 0.300 327 F C 2.028 178.013 175.800 0.307 0.000 1.083 327 F CA 0.956 59.120 58.000 0.272 0.000 1.395 327 F CB -0.645 38.639 39.000 0.475 0.000 1.056 327 F HN 0.062 nan 8.300 nan 0.000 0.529 328 E N 1.027 120.847 120.200 -0.633 0.000 2.204 328 E HA -0.145 4.213 4.350 0.013 0.000 0.195 328 E C 2.068 178.619 176.600 -0.082 0.000 0.990 328 E CA 1.437 57.580 56.400 -0.428 0.000 0.821 328 E CB -0.396 29.001 29.700 -0.505 0.000 0.750 328 E HN 0.639 nan 8.360 nan 0.000 0.477 329 S N -0.171 115.509 115.700 -0.033 0.000 2.557 329 S HA 0.164 4.642 4.470 0.013 0.000 0.223 329 S C 0.778 175.426 174.600 0.079 0.000 0.969 329 S CA -0.448 57.764 58.200 0.019 0.000 0.927 329 S CB 0.370 63.563 63.200 -0.013 0.000 0.806 329 S HN -0.018 nan 8.310 nan 0.000 0.489 330 R N 1.491 122.090 120.500 0.166 0.000 2.368 330 R HA 0.323 4.671 4.340 0.013 0.000 0.302 330 R C -1.509 174.930 176.300 0.232 0.000 1.002 330 R CA -0.419 55.778 56.100 0.161 0.000 0.929 330 R CB 0.493 30.885 30.300 0.153 0.000 1.073 330 R HN 0.129 nan 8.270 nan 0.000 0.464 331 D N 5.274 125.739 120.400 0.109 0.000 2.329 331 D HA 0.319 4.966 4.640 0.013 0.000 0.232 331 D C -0.382 175.904 176.300 -0.023 0.000 1.088 331 D CA -0.080 53.992 54.000 0.121 0.000 0.835 331 D CB 1.288 42.133 40.800 0.076 0.000 1.078 331 D HN 0.346 nan 8.370 nan 0.000 0.495 332 L N 1.238 122.430 121.223 -0.052 0.000 2.327 332 L HA 0.503 4.850 4.340 0.013 0.000 0.258 332 L C 0.071 176.853 176.870 -0.147 0.000 1.024 332 L CA -1.058 53.555 54.840 -0.377 0.000 0.825 332 L CB 1.833 43.173 42.059 -1.199 0.000 1.386 332 L HN 0.043 nan 8.230 nan 0.000 0.417 333 L N 0.910 122.031 121.223 -0.171 0.000 2.468 333 L HA 0.296 4.644 4.340 0.013 0.000 0.254 333 L C 1.319 178.219 176.870 0.050 0.000 1.171 333 L CA -0.357 54.468 54.840 -0.025 0.000 0.809 333 L CB 0.894 42.923 42.059 -0.051 0.000 1.155 333 L HN 0.590 nan 8.230 nan 0.000 0.473 334 I N 0.307 120.951 120.570 0.123 0.000 2.118 334 I HA -0.298 3.879 4.170 0.013 0.000 0.241 334 I C 1.684 177.854 176.117 0.087 0.000 1.070 334 I CA 1.428 62.834 61.300 0.177 0.000 1.327 334 I CB -0.206 37.862 38.000 0.114 0.000 1.034 334 I HN 0.729 nan 8.210 nan 0.000 0.405 335 D N 0.502 120.896 120.400 -0.011 0.000 2.218 335 D HA -0.150 4.498 4.640 0.013 0.000 0.204 335 D C 2.120 178.367 176.300 -0.088 0.000 0.976 335 D CA 1.006 54.963 54.000 -0.071 0.000 0.853 335 D CB -0.081 40.673 40.800 -0.076 0.000 0.939 335 D HN 0.447 nan 8.370 nan 0.000 0.481 336 E N -0.782 119.344 120.200 -0.123 0.000 2.076 336 E HA -0.110 4.248 4.350 0.013 0.000 0.190 336 E C 2.068 178.528 176.600 -0.235 0.000 0.979 336 E CA 0.481 56.746 56.400 -0.225 0.000 0.807 336 E CB -0.138 29.354 29.700 -0.346 0.000 0.761 336 E HN 0.404 nan 8.360 nan 0.000 0.454 337 W N 1.660 122.905 121.300 -0.091 0.000 2.363 337 W HA -0.142 4.525 4.660 0.012 0.000 0.296 337 W C 2.471 178.974 176.519 -0.027 0.000 1.212 337 W CA 0.665 57.950 57.345 -0.099 0.000 1.260 337 W CB 0.046 29.513 29.460 0.012 0.000 1.131 337 W HN -0.001 nan 8.180 nan 0.000 0.530 338 K N 0.124 120.607 120.400 0.139 0.000 2.057 338 K HA -0.206 4.122 4.320 0.013 0.000 0.207 338 K C 2.360 178.993 176.600 0.055 0.000 1.049 338 K CA 1.683 57.879 56.287 -0.152 0.000 0.931 338 K CB -0.434 31.765 32.500 -0.502 0.000 0.714 338 K HN -0.025 nan 8.250 nan 0.000 0.440 339 S N 0.356 116.067 115.700 0.019 0.000 2.371 339 S HA -0.041 4.436 4.470 0.013 0.000 0.224 339 S C 1.888 176.545 174.600 0.095 0.000 1.029 339 S CA 0.770 59.002 58.200 0.054 0.000 0.978 339 S CB -0.201 62.987 63.200 -0.020 0.000 0.833 339 S HN 0.316 nan 8.310 nan 0.000 0.466 340 L N 0.845 122.082 121.223 0.025 0.000 2.042 340 L HA -0.125 4.223 4.340 0.013 0.000 0.210 340 L C 2.786 179.819 176.870 0.272 0.000 1.076 340 L CA 1.739 56.590 54.840 0.018 0.000 0.749 340 L CB -1.147 40.687 42.059 -0.375 0.000 0.893 340 L HN 0.355 nan 8.230 nan 0.000 0.432 341 T N -1.394 113.399 114.554 0.398 0.000 2.708 341 T HA -0.267 4.091 4.350 0.013 0.000 0.266 341 T C 1.693 176.590 174.700 0.329 0.000 1.037 341 T CA 1.530 63.950 62.100 0.532 0.000 1.146 341 T CB -0.429 68.870 68.868 0.718 0.000 0.865 341 T HN 0.277 nan 8.240 nan 0.000 0.435 342 Y N 2.453 122.793 120.300 0.067 0.000 2.128 342 Y HA -0.208 4.350 4.550 0.014 0.000 0.284 342 Y C 2.072 177.869 175.900 -0.172 0.000 1.154 342 Y CA 1.471 59.347 58.100 -0.373 0.000 1.149 342 Y CB -0.597 37.579 38.460 -0.474 0.000 0.976 342 Y HN 0.161 nan 8.280 nan 0.000 0.505 343 D N -0.003 120.362 120.400 -0.058 0.000 2.133 343 D HA -0.182 4.466 4.640 0.013 0.000 0.195 343 D C 2.037 178.303 176.300 -0.058 0.000 0.997 343 D CA 1.629 55.580 54.000 -0.081 0.000 0.840 343 D CB -0.193 40.626 40.800 0.033 0.000 0.947 343 D HN 0.473 nan 8.370 nan 0.000 0.452 344 E N 0.289 120.513 120.200 0.041 0.000 2.106 344 E HA -0.072 4.286 4.350 0.013 0.000 0.192 344 E C 2.448 179.073 176.600 0.042 0.000 0.984 344 E CA 0.211 56.655 56.400 0.073 0.000 0.806 344 E CB -0.119 29.650 29.700 0.115 0.000 0.750 344 E HN 0.178 nan 8.360 nan 0.000 0.458 345 V N 2.044 121.935 119.914 -0.038 0.000 2.261 345 V HA -0.264 3.864 4.120 0.013 0.000 0.246 345 V C 2.527 178.584 176.094 -0.061 0.000 1.047 345 V CA 1.992 64.257 62.300 -0.057 0.000 1.015 345 V CB -0.695 31.055 31.823 -0.122 0.000 0.642 345 V HN 0.286 nan 8.190 nan 0.000 0.446 346 I N 0.659 121.080 120.570 -0.248 0.000 2.546 346 I HA -0.088 4.090 4.170 0.013 0.000 0.255 346 I C 2.180 178.267 176.117 -0.050 0.000 1.163 346 I CA 1.863 63.041 61.300 -0.204 0.000 1.457 346 I CB -0.901 36.848 38.000 -0.419 0.000 1.092 346 I HN 0.292 nan 8.210 nan 0.000 0.434 347 S N -0.082 115.609 115.700 -0.015 0.000 2.593 347 S HA 0.144 4.622 4.470 0.013 0.000 0.217 347 S C 0.701 175.349 174.600 0.080 0.000 0.966 347 S CA -0.572 57.644 58.200 0.025 0.000 0.914 347 S CB -1.041 62.171 63.200 0.020 0.000 0.776 347 S HN 0.375 nan 8.310 nan 0.000 0.523 348 F N 3.027 122.973 119.950 -0.006 0.000 2.608 348 F HA 0.386 4.922 4.527 0.014 0.000 0.380 348 F C -0.370 175.445 175.800 0.026 0.000 1.083 348 F CA -0.284 57.729 58.000 0.021 0.000 1.266 348 F CB 0.600 39.623 39.000 0.038 0.000 1.076 348 F HN -0.062 nan 8.300 nan 0.000 0.574 349 V N 8.439 127.849 119.914 -0.841 0.000 2.409 349 V HA 0.331 4.459 4.120 0.013 0.000 0.291 349 V C -1.947 173.508 176.094 -1.066 0.000 1.020 349 V CA -1.732 60.157 62.300 -0.685 0.000 0.848 349 V CB 1.333 32.962 31.823 -0.323 0.000 0.990 349 V HN 0.687 nan 8.190 nan 0.000 0.430 350 P HA 0.224 nan 4.420 nan 0.000 0.269 350 P C -2.481 174.714 177.300 -0.175 0.000 1.209 350 P CA -0.914 62.001 63.100 -0.308 0.000 0.776 350 P CB -0.080 31.622 31.700 0.003 0.000 0.876 351 P HA 0.229 nan 4.420 nan 0.000 0.272 351 P C -2.177 175.120 177.300 -0.005 0.000 1.230 351 P CA -0.951 62.140 63.100 -0.014 0.000 0.788 351 P CB -1.063 30.669 31.700 0.053 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 352 P CB 0.000 31.698 31.700 -0.002 0.000 0.726