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 2fsm_1_X DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNXXXXXKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFXXXX XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSSESRDLL 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 0.000 176.635 176.600 0.058 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 29.723 29.700 0.038 0.000 0.812 5 R N 1.317 121.864 120.500 0.078 0.000 1.654 5 R HA -0.073 4.260 4.340 -0.012 0.000 0.396 5 R C -2.659 173.717 176.300 0.127 0.000 1.258 5 R CA 0.071 56.248 56.100 0.128 0.000 1.036 5 R CB -1.002 29.378 30.300 0.133 0.000 3.126 5 R HN 0.300 nan 8.270 nan 0.000 0.490 6 P HA 0.060 nan 4.420 nan 0.000 0.269 6 P C -0.328 177.037 177.300 0.109 0.000 1.217 6 P CA 0.003 63.100 63.100 -0.005 0.000 0.783 6 P CB 0.458 32.015 31.700 -0.239 0.000 0.898 7 T N 2.082 116.661 114.554 0.043 0.000 2.832 7 T HA 0.339 4.681 4.350 -0.012 0.000 0.296 7 T C -0.114 174.642 174.700 0.094 0.000 0.968 7 T CA 0.252 62.431 62.100 0.132 0.000 1.107 7 T CB -0.264 68.649 68.868 0.074 0.000 0.916 7 T HN 0.073 nan 8.240 nan 0.000 0.517 8 F N 2.730 122.704 119.950 0.039 0.000 2.425 8 F HA 0.565 5.085 4.527 -0.012 0.000 0.331 8 F C 0.029 175.918 175.800 0.148 0.000 1.085 8 F CA -1.181 56.845 58.000 0.043 0.000 1.028 8 F CB 1.097 40.090 39.000 -0.011 0.000 1.177 8 F HN 0.566 nan 8.300 nan 0.000 0.487 9 Y N -0.334 120.055 120.300 0.148 0.000 2.536 9 Y HA 0.832 5.375 4.550 -0.012 0.000 0.347 9 Y C -1.059 174.933 175.900 0.153 0.000 1.000 9 Y CA -1.839 56.335 58.100 0.123 0.000 1.051 9 Y CB 1.216 39.718 38.460 0.070 0.000 1.259 9 Y HN 0.526 nan 8.280 nan 0.000 0.468 10 R N 2.469 123.059 120.500 0.150 0.000 2.604 10 R HA 0.570 4.902 4.340 -0.012 0.000 0.287 10 R C -0.972 175.402 176.300 0.123 0.000 0.970 10 R CA -0.971 55.178 56.100 0.083 0.000 0.946 10 R CB 1.981 32.353 30.300 0.119 0.000 1.127 10 R HN 0.936 nan 8.270 nan 0.000 0.473 11 Q N 0.429 120.297 119.800 0.113 0.000 2.687 11 Q HA 0.274 4.607 4.340 -0.012 0.000 0.295 11 Q C -1.677 174.414 176.000 0.152 0.000 0.920 11 Q CA -0.974 54.910 55.803 0.134 0.000 0.766 11 Q CB 1.987 30.808 28.738 0.138 0.000 1.467 11 Q HN 0.585 nan 8.270 nan 0.000 0.415 12 E N 1.407 121.677 120.200 0.116 0.000 2.145 12 E HA 0.553 4.896 4.350 -0.012 0.000 0.262 12 E C -1.607 175.029 176.600 0.062 0.000 0.883 12 E CA -0.426 56.047 56.400 0.121 0.000 0.748 12 E CB 1.118 30.876 29.700 0.096 0.000 1.140 12 E HN 0.512 nan 8.360 nan 0.000 0.417 13 L N 4.071 125.322 121.223 0.047 0.000 2.362 13 L HA 0.431 4.764 4.340 -0.012 0.000 0.271 13 L C -0.099 176.771 176.870 -0.001 0.000 1.002 13 L CA -1.253 53.534 54.840 -0.089 0.000 0.818 13 L CB 1.633 43.443 42.059 -0.416 0.000 1.298 13 L HN 0.599 nan 8.230 nan 0.000 0.420 14 N N 3.251 121.941 118.700 -0.016 0.000 2.691 14 N HA -0.232 4.501 4.740 -0.012 0.000 0.277 14 N C -0.456 175.099 175.510 0.075 0.000 1.029 14 N CA 0.856 53.920 53.050 0.024 0.000 0.798 14 N CB -0.576 37.918 38.487 0.012 0.000 0.922 14 N HN 0.639 nan 8.380 nan 0.000 0.562 15 K N -2.490 117.951 120.400 0.067 0.000 3.129 15 K HA -0.243 4.070 4.320 -0.012 0.000 0.273 15 K C -0.016 176.642 176.600 0.096 0.000 1.123 15 K CA 1.282 57.610 56.287 0.068 0.000 0.800 15 K CB -1.830 30.697 32.500 0.046 0.000 1.238 15 K HN 0.612 nan 8.250 nan 0.000 0.492 16 T N -0.763 113.883 114.554 0.152 0.000 2.722 16 T HA 0.427 4.769 4.350 -0.012 0.000 0.314 16 T C -1.396 173.479 174.700 0.292 0.000 1.675 16 T CA -0.864 61.341 62.100 0.175 0.000 1.003 16 T CB 1.134 70.084 68.868 0.137 0.000 1.602 16 T HN 0.106 nan 8.240 nan 0.000 0.496 17 I N 1.644 122.347 120.570 0.223 0.000 2.532 17 I HA 0.442 4.605 4.170 -0.012 0.000 0.292 17 I C -0.682 175.637 176.117 0.337 0.000 1.014 17 I CA -0.468 60.989 61.300 0.263 0.000 1.340 17 I CB 0.945 39.031 38.000 0.142 0.000 1.422 17 I HN 0.667 nan 8.210 nan 0.000 0.528 18 W N 3.638 125.000 121.300 0.103 0.000 2.647 18 W HA 0.409 5.062 4.660 -0.011 0.000 0.328 18 W C 0.018 176.563 176.519 0.043 0.000 1.018 18 W CA -0.545 56.896 57.345 0.160 0.000 1.245 18 W CB 1.056 30.587 29.460 0.118 0.000 1.356 18 W HN 0.428 nan 8.180 nan 0.000 0.443 19 E N 3.254 123.581 120.200 0.212 0.000 2.073 19 E HA 0.519 4.862 4.350 -0.012 0.000 0.269 19 E C -0.805 175.822 176.600 0.045 0.000 0.917 19 E CA -0.494 55.976 56.400 0.117 0.000 0.757 19 E CB 0.919 30.720 29.700 0.169 0.000 1.111 19 E HN 0.326 nan 8.360 nan 0.000 0.410 20 V N 1.464 121.303 119.914 -0.125 0.000 3.040 20 V HA 0.728 4.841 4.120 -0.012 0.000 0.312 20 V C -2.743 172.978 176.094 -0.622 0.000 1.115 20 V CA -2.956 59.126 62.300 -0.363 0.000 0.998 20 V CB 1.597 33.330 31.823 -0.150 0.000 1.042 20 V HN 0.502 nan 8.190 nan 0.000 0.433 21 P HA 0.197 nan 4.420 nan 0.000 0.267 21 P C 0.551 177.742 177.300 -0.182 0.000 1.200 21 P CA 0.205 62.813 63.100 -0.820 0.000 0.772 21 P CB 0.444 31.630 31.700 -0.856 0.000 0.855 22 E N 2.197 122.349 120.200 -0.080 0.000 2.160 22 E HA -0.270 4.073 4.350 -0.012 0.000 0.195 22 E C 1.890 178.439 176.600 -0.085 0.000 0.991 22 E CA 0.963 57.375 56.400 0.020 0.000 0.810 22 E CB -0.175 29.484 29.700 -0.069 0.000 0.742 22 E HN 0.493 nan 8.360 nan 0.000 0.466 23 R N 0.474 120.817 120.500 -0.262 0.000 2.170 23 R HA -0.160 4.173 4.340 -0.012 0.000 0.242 23 R C 0.111 176.176 176.300 -0.392 0.000 1.145 23 R CA 1.047 56.907 56.100 -0.400 0.000 0.984 23 R CB -0.558 29.365 30.300 -0.630 0.000 0.869 23 R HN 0.096 nan 8.270 nan 0.000 0.455 24 Y N 1.988 122.286 120.300 -0.002 0.000 2.367 24 Y HA 0.330 4.872 4.550 -0.013 0.000 0.342 24 Y C 0.257 176.262 175.900 0.175 0.000 0.979 24 Y CA -0.686 57.451 58.100 0.061 0.000 1.161 24 Y CB 1.050 39.537 38.460 0.045 0.000 1.155 24 Y HN -0.001 nan 8.280 nan 0.000 0.503 25 Q N 1.918 121.893 119.800 0.292 0.000 2.399 25 Q HA 0.339 4.671 4.340 -0.012 0.000 0.276 25 Q C -0.345 175.792 176.000 0.227 0.000 1.098 25 Q CA -0.912 55.036 55.803 0.242 0.000 0.827 25 Q CB 1.931 30.773 28.738 0.173 0.000 1.386 25 Q HN 0.717 nan 8.270 nan 0.000 0.443 26 N N 0.492 119.292 118.700 0.166 0.000 2.727 26 N HA -0.181 4.552 4.740 -0.012 0.000 0.251 26 N C -1.023 174.540 175.510 0.087 0.000 1.040 26 N CA 0.335 53.449 53.050 0.106 0.000 0.712 26 N CB -1.291 37.245 38.487 0.082 0.000 0.912 26 N HN 0.384 nan 8.380 nan 0.000 0.545 27 L N 0.615 121.882 121.223 0.073 0.000 2.462 27 L HA 0.162 4.494 4.340 -0.012 0.000 0.272 27 L C 1.013 177.834 176.870 -0.082 0.000 1.166 27 L CA 0.650 55.474 54.840 -0.026 0.000 0.880 27 L CB 0.958 42.952 42.059 -0.109 0.000 1.142 27 L HN 0.328 nan 8.230 nan 0.000 0.473 28 S N 5.147 120.794 115.700 -0.090 0.000 2.756 28 S HA 0.620 5.083 4.470 -0.012 0.000 0.303 28 S C -2.673 171.856 174.600 -0.118 0.000 1.135 28 S CA -1.556 56.592 58.200 -0.086 0.000 1.066 28 S CB 1.342 64.524 63.200 -0.031 0.000 1.008 28 S HN 0.272 nan 8.310 nan 0.000 0.482 29 P HA -0.005 nan 4.420 nan 0.000 0.260 29 P C 0.480 177.745 177.300 -0.058 0.000 1.172 29 P CA 0.045 63.064 63.100 -0.134 0.000 0.760 29 P CB 0.471 32.101 31.700 -0.116 0.000 0.773 30 V N 1.458 121.352 119.914 -0.034 0.000 2.940 30 V HA 0.742 4.855 4.120 -0.012 0.000 0.366 30 V C 0.373 176.468 176.094 0.002 0.000 1.353 30 V CA 0.407 62.706 62.300 -0.003 0.000 1.232 30 V CB -0.108 31.727 31.823 0.019 0.000 1.278 30 V HN 0.696 nan 8.190 nan 0.000 0.546 37 S N -0.975 114.701 115.700 -0.039 0.000 2.608 37 S HA 0.820 5.282 4.470 -0.012 0.000 0.291 37 S C -0.337 174.392 174.600 0.214 0.000 1.146 37 S CA -0.523 57.731 58.200 0.090 0.000 1.043 37 S CB 1.605 64.923 63.200 0.197 0.000 1.037 37 S HN 1.058 nan 8.310 nan 0.000 0.520 38 V N 2.742 122.761 119.914 0.175 0.000 2.735 38 V HA 0.568 4.681 4.120 -0.012 0.000 0.310 38 V C -0.603 175.532 176.094 0.068 0.000 1.061 38 V CA -0.718 61.685 62.300 0.171 0.000 0.913 38 V CB 1.496 33.355 31.823 0.061 0.000 1.005 38 V HN 1.077 nan 8.190 nan 0.000 0.428 39 C N 2.987 122.298 119.300 0.018 0.000 2.498 39 C HA 0.823 5.275 4.460 -0.012 0.000 0.316 39 C C 0.789 175.768 174.990 -0.018 0.000 1.209 39 C CA -0.922 58.017 59.018 -0.132 0.000 1.518 39 C CB 1.185 28.681 27.740 -0.407 0.000 2.147 39 C HN 1.047 nan 8.230 nan 0.000 0.483 40 A N 2.225 125.042 122.820 -0.005 0.000 2.483 40 A HA 0.663 4.975 4.320 -0.012 0.000 0.238 40 A C 0.193 177.811 177.584 0.058 0.000 1.070 40 A CA 0.506 52.568 52.037 0.042 0.000 0.770 40 A CB 0.124 19.154 19.000 0.050 0.000 1.008 40 A HN 1.677 nan 8.150 nan 0.000 0.497 41 A N 0.744 123.634 122.820 0.116 0.000 2.609 41 A HA 0.656 4.969 4.320 -0.012 0.000 0.291 41 A C -1.307 176.433 177.584 0.260 0.000 1.096 41 A CA -0.473 51.670 52.037 0.176 0.000 0.684 41 A CB 0.786 19.892 19.000 0.178 0.000 1.282 41 A HN 1.372 nan 8.150 nan 0.000 0.412 42 F N 1.450 121.478 119.950 0.129 0.000 2.411 42 F HA 0.521 5.041 4.527 -0.012 0.000 0.352 42 F C -0.234 175.651 175.800 0.142 0.000 1.123 42 F CA -0.680 57.389 58.000 0.113 0.000 1.044 42 F CB 1.348 40.387 39.000 0.066 0.000 1.135 42 F HN 0.542 nan 8.300 nan 0.000 0.461 43 D N 3.991 124.126 120.400 -0.442 0.000 2.411 43 D HA 0.082 4.715 4.640 -0.012 0.000 0.225 43 D C 1.268 177.164 176.300 -0.674 0.000 1.156 43 D CA 0.084 53.856 54.000 -0.379 0.000 0.874 43 D CB 1.068 41.767 40.800 -0.170 0.000 1.034 43 D HN 0.687 nan 8.370 nan 0.000 0.502 44 T N 1.173 115.497 114.554 -0.384 0.000 2.881 44 T HA -0.173 4.170 4.350 -0.012 0.000 0.270 44 T C 1.695 176.291 174.700 -0.173 0.000 1.068 44 T CA 0.932 62.930 62.100 -0.171 0.000 1.131 44 T CB 0.013 68.882 68.868 0.002 0.000 0.871 44 T HN 0.340 nan 8.240 nan 0.000 0.479 45 K N 1.304 121.565 120.400 -0.233 0.000 2.057 45 K HA -0.077 4.236 4.320 -0.012 0.000 0.206 45 K C 2.212 178.733 176.600 -0.130 0.000 1.050 45 K CA 1.722 57.911 56.287 -0.164 0.000 0.935 45 K CB -0.180 32.213 32.500 -0.178 0.000 0.715 45 K HN 0.607 nan 8.250 nan 0.000 0.439 46 T N -3.692 110.759 114.554 -0.172 0.000 3.069 46 T HA 0.220 4.562 4.350 -0.012 0.000 0.252 46 T C 1.149 175.782 174.700 -0.113 0.000 1.053 46 T CA 0.293 62.327 62.100 -0.110 0.000 0.964 46 T CB 0.662 69.481 68.868 -0.082 0.000 1.005 46 T HN 0.340 nan 8.240 nan 0.000 0.532 47 G N 1.614 110.285 108.800 -0.214 0.000 2.187 47 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.261 47 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.261 47 G C -0.076 174.708 174.900 -0.192 0.000 1.000 47 G CA 0.531 45.542 45.100 -0.148 0.000 0.718 47 G HN 0.650 nan 8.290 nan 0.000 0.519 48 L N 0.168 121.202 121.223 -0.315 0.000 2.343 48 L HA 0.581 4.914 4.340 -0.012 0.000 0.275 48 L C 1.080 177.860 176.870 -0.151 0.000 1.056 48 L CA -1.176 53.604 54.840 -0.099 0.000 0.804 48 L CB 0.954 43.017 42.059 0.008 0.000 1.203 48 L HN 0.062 nan 8.230 nan 0.000 0.440 49 R N 2.242 122.817 120.500 0.125 0.000 2.340 49 R HA 0.527 4.860 4.340 -0.012 0.000 0.300 49 R C -0.682 175.703 176.300 0.141 0.000 1.069 49 R CA -0.507 55.711 56.100 0.198 0.000 0.984 49 R CB 1.072 31.519 30.300 0.245 0.000 1.003 49 R HN 0.510 nan 8.270 nan 0.000 0.459 50 V N -1.616 118.372 119.914 0.123 0.000 3.040 50 V HA 0.832 4.945 4.120 -0.012 0.000 0.312 50 V C -0.354 175.790 176.094 0.083 0.000 1.115 50 V CA -1.338 61.015 62.300 0.088 0.000 0.998 50 V CB 2.005 33.867 31.823 0.064 0.000 1.042 50 V HN 0.827 nan 8.190 nan 0.000 0.433 51 A N 2.491 125.351 122.820 0.067 0.000 2.260 51 A HA 0.771 5.083 4.320 -0.012 0.000 0.308 51 A C -0.373 177.236 177.584 0.043 0.000 1.254 51 A CA -0.534 51.543 52.037 0.065 0.000 0.874 51 A CB 0.711 19.759 19.000 0.080 0.000 1.153 51 A HN 1.320 nan 8.150 nan 0.000 0.527 52 V N 3.603 123.565 119.914 0.079 0.000 2.347 52 V HA 0.318 4.431 4.120 -0.012 0.000 0.280 52 V C 0.292 176.539 176.094 0.255 0.000 1.021 52 V CA -0.543 61.837 62.300 0.134 0.000 0.847 52 V CB 1.169 33.123 31.823 0.217 0.000 0.990 52 V HN 0.876 nan 8.190 nan 0.000 0.444 53 K N 4.554 125.017 120.400 0.105 0.000 2.263 53 K HA 0.367 4.679 4.320 -0.012 0.000 0.272 53 K C -0.188 176.296 176.600 -0.193 0.000 1.033 53 K CA -0.618 55.685 56.287 0.026 0.000 0.884 53 K CB 0.810 33.273 32.500 -0.062 0.000 1.107 53 K HN 0.605 nan 8.250 nan 0.000 0.460 54 K N 6.514 126.669 120.400 -0.407 0.000 2.284 54 K HA 0.181 4.493 4.320 -0.012 0.000 0.287 54 K C -0.283 175.963 176.600 -0.590 0.000 1.081 54 K CA -0.470 55.246 56.287 -0.952 0.000 0.910 54 K CB 0.487 32.045 32.500 -1.571 0.000 1.088 54 K HN 0.628 nan 8.250 nan 0.000 0.478 55 L N 3.581 124.472 121.223 -0.553 0.000 2.490 55 L HA 0.001 4.333 4.340 -0.012 0.000 0.274 55 L C 0.569 177.211 176.870 -0.381 0.000 1.201 55 L CA 0.077 54.679 54.840 -0.396 0.000 0.869 55 L CB 0.734 42.562 42.059 -0.384 0.000 1.123 55 L HN 0.724 nan 8.230 nan 0.000 0.484 56 S N 3.233 118.770 115.700 -0.272 0.000 2.457 56 S HA 0.441 4.904 4.470 -0.012 0.000 0.289 56 S C 0.264 174.746 174.600 -0.197 0.000 1.163 56 S CA -0.909 57.158 58.200 -0.221 0.000 1.078 56 S CB 1.404 64.516 63.200 -0.146 0.000 0.987 56 S HN 0.712 nan 8.310 nan 0.000 0.482 57 R N 0.255 120.627 120.500 -0.214 0.000 3.422 57 R HA -0.098 4.235 4.340 -0.012 0.000 0.267 57 R C -1.966 174.171 176.300 -0.272 0.000 1.074 57 R CA 0.639 56.610 56.100 -0.216 0.000 0.718 57 R CB -2.265 27.934 30.300 -0.169 0.000 1.157 57 R HN 0.615 nan 8.270 nan 0.000 0.440 58 P HA -0.143 nan 4.420 nan 0.000 0.220 58 P C 0.383 177.161 177.300 -0.870 0.000 1.148 58 P CA 1.370 64.040 63.100 -0.716 0.000 0.803 58 P CB 0.091 31.155 31.700 -1.060 0.000 0.782 59 F N -1.085 118.789 119.950 -0.127 0.000 2.814 59 F HA 0.354 4.875 4.527 -0.010 0.000 0.326 59 F C 2.102 177.818 175.800 -0.141 0.000 1.159 59 F CA -0.664 57.280 58.000 -0.093 0.000 1.234 59 F CB -0.541 38.393 39.000 -0.109 0.000 1.016 59 F HN -0.162 nan 8.300 nan 0.000 0.510 60 Q N 1.039 120.720 119.800 -0.199 0.000 2.167 60 Q HA -0.047 4.285 4.340 -0.012 0.000 0.202 60 Q C 0.748 176.622 176.000 -0.211 0.000 0.970 60 Q CA 1.308 56.921 55.803 -0.317 0.000 0.855 60 Q CB 0.397 28.721 28.738 -0.690 0.000 0.911 60 Q HN 0.439 nan 8.270 nan 0.000 0.438 61 S N -2.683 112.943 115.700 -0.124 0.000 2.705 61 S HA 0.306 4.768 4.470 -0.012 0.000 0.280 61 S C 0.714 175.398 174.600 0.139 0.000 1.174 61 S CA -0.804 57.427 58.200 0.051 0.000 0.823 61 S CB 0.071 63.340 63.200 0.114 0.000 1.162 61 S HN 0.195 nan 8.310 nan 0.000 0.487 62 I N 0.723 121.378 120.570 0.143 0.000 2.163 62 I HA -0.165 3.998 4.170 -0.012 0.000 0.243 62 I C 2.111 178.269 176.117 0.069 0.000 1.085 62 I CA 1.615 63.023 61.300 0.180 0.000 1.347 62 I CB -0.375 37.736 38.000 0.184 0.000 1.044 62 I HN 0.586 nan 8.210 nan 0.000 0.408 63 I N -0.409 120.194 120.570 0.056 0.000 2.353 63 I HA -0.273 3.890 4.170 -0.012 0.000 0.248 63 I C 2.529 178.591 176.117 -0.093 0.000 1.119 63 I CA 1.115 62.386 61.300 -0.049 0.000 1.417 63 I CB -0.495 37.478 38.000 -0.044 0.000 1.078 63 I HN 0.293 nan 8.210 nan 0.000 0.421 64 H N 0.365 119.370 119.070 -0.109 0.000 2.321 64 H HA -0.113 4.436 4.556 -0.013 0.000 0.300 64 H C 2.366 177.592 175.328 -0.170 0.000 1.087 64 H CA 1.450 57.412 56.048 -0.143 0.000 1.319 64 H CB 0.014 29.693 29.762 -0.138 0.000 1.379 64 H HN 0.367 nan 8.280 nan 0.000 0.501 65 A N 1.474 124.332 122.820 0.064 0.000 1.898 65 A HA -0.179 4.134 4.320 -0.012 0.000 0.216 65 A C 2.354 179.887 177.584 -0.086 0.000 1.181 65 A CA 1.635 53.756 52.037 0.140 0.000 0.620 65 A CB -0.404 18.850 19.000 0.424 0.000 0.819 65 A HN 0.313 nan 8.150 nan 0.000 0.442 66 K N -0.322 119.769 120.400 -0.515 0.000 2.057 66 K HA -0.177 4.136 4.320 -0.012 0.000 0.207 66 K C 2.321 178.658 176.600 -0.438 0.000 1.049 66 K CA 1.495 57.159 56.287 -1.039 0.000 0.931 66 K CB -0.218 31.493 32.500 -1.314 0.000 0.714 66 K HN 0.440 nan 8.250 nan 0.000 0.440 67 R N 0.060 120.392 120.500 -0.280 0.000 2.096 67 R HA -0.109 4.224 4.340 -0.012 0.000 0.235 67 R C 1.816 178.036 176.300 -0.133 0.000 1.127 67 R CA 1.986 57.973 56.100 -0.189 0.000 0.968 67 R CB -0.336 29.846 30.300 -0.198 0.000 0.861 67 R HN 0.194 nan 8.270 nan 0.000 0.440 68 T N 0.222 114.702 114.554 -0.122 0.000 2.674 68 T HA -0.203 4.140 4.350 -0.012 0.000 0.265 68 T C 1.350 176.082 174.700 0.054 0.000 1.039 68 T CA 1.617 63.658 62.100 -0.099 0.000 1.150 68 T CB -0.527 68.190 68.868 -0.251 0.000 0.864 68 T HN 0.373 nan 8.240 nan 0.000 0.427 69 Y N 2.280 122.592 120.300 0.020 0.000 2.128 69 Y HA -0.179 4.366 4.550 -0.010 0.000 0.284 69 Y C 2.687 178.630 175.900 0.072 0.000 1.154 69 Y CA 1.713 59.886 58.100 0.121 0.000 1.149 69 Y CB -0.356 38.230 38.460 0.210 0.000 0.976 69 Y HN -0.013 nan 8.280 nan 0.000 0.505 70 R N 0.456 120.932 120.500 -0.039 0.000 2.091 70 R HA -0.238 4.094 4.340 -0.012 0.000 0.238 70 R C 2.390 178.635 176.300 -0.092 0.000 1.136 70 R CA 2.031 58.075 56.100 -0.093 0.000 0.959 70 R CB -0.487 29.783 30.300 -0.050 0.000 0.856 70 R HN 0.616 nan 8.270 nan 0.000 0.437 71 E N 0.147 120.294 120.200 -0.089 0.000 2.072 71 E HA -0.211 4.132 4.350 -0.012 0.000 0.191 71 E C 2.017 178.567 176.600 -0.083 0.000 0.985 71 E CA 1.132 57.476 56.400 -0.093 0.000 0.801 71 E CB -0.075 29.565 29.700 -0.100 0.000 0.750 71 E HN 0.300 nan 8.360 nan 0.000 0.452 72 L N 1.252 122.434 121.223 -0.068 0.000 2.056 72 L HA -0.089 4.244 4.340 -0.012 0.000 0.207 72 L C 2.379 179.226 176.870 -0.038 0.000 1.078 72 L CA 1.599 56.414 54.840 -0.042 0.000 0.749 72 L CB -0.366 41.701 42.059 0.014 0.000 0.901 72 L HN 0.003 nan 8.230 nan 0.000 0.433 73 R N -0.814 119.625 120.500 -0.102 0.000 2.073 73 R HA -0.138 4.195 4.340 -0.012 0.000 0.234 73 R C 2.363 178.678 176.300 0.026 0.000 1.134 73 R CA 1.797 57.882 56.100 -0.024 0.000 0.952 73 R CB -0.536 29.706 30.300 -0.097 0.000 0.850 73 R HN 0.402 nan 8.270 nan 0.000 0.433 74 L N 0.814 121.961 121.223 -0.127 0.000 1.989 74 L HA -0.235 4.097 4.340 -0.012 0.000 0.211 74 L C 2.317 179.107 176.870 -0.134 0.000 1.071 74 L CA 1.461 56.081 54.840 -0.367 0.000 0.749 74 L CB -0.271 41.579 42.059 -0.348 0.000 0.890 74 L HN 0.275 nan 8.230 nan 0.000 0.431 75 L N -0.643 120.546 121.223 -0.057 0.000 2.083 75 L HA -0.251 4.081 4.340 -0.012 0.000 0.209 75 L C 2.518 179.435 176.870 0.078 0.000 1.083 75 L CA 1.309 56.152 54.840 0.006 0.000 0.752 75 L CB -0.466 41.587 42.059 -0.010 0.000 0.899 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 K N -1.017 119.448 120.400 0.110 0.000 2.211 76 K HA -0.207 4.106 4.320 -0.012 0.000 0.203 76 K C 2.015 178.731 176.600 0.193 0.000 1.050 76 K CA 1.146 57.553 56.287 0.200 0.000 0.945 76 K CB -0.179 32.462 32.500 0.235 0.000 0.732 76 K HN 0.286 nan 8.250 nan 0.000 0.451 77 H N -0.056 119.058 119.070 0.074 0.000 2.470 77 H HA 0.097 4.646 4.556 -0.012 0.000 0.289 77 H C 0.125 175.531 175.328 0.131 0.000 1.033 77 H CA 0.563 56.668 56.048 0.095 0.000 1.331 77 H CB 0.323 30.113 29.762 0.046 0.000 1.414 77 H HN -0.088 nan 8.280 nan 0.000 0.545 78 M N 1.854 121.563 119.600 0.183 0.000 2.193 78 M HA 0.142 4.615 4.480 -0.012 0.000 0.342 78 M C -0.649 175.731 176.300 0.133 0.000 1.413 78 M CA 0.608 56.046 55.300 0.231 0.000 1.191 78 M CB 0.566 33.272 32.600 0.176 0.000 1.633 78 M HN 0.148 nan 8.290 nan 0.000 0.458 79 K N 3.079 123.549 120.400 0.117 0.000 2.624 79 K HA 0.343 4.656 4.320 -0.012 0.000 0.200 79 K C -0.898 175.578 176.600 -0.206 0.000 1.036 79 K CA -0.330 55.952 56.287 -0.009 0.000 1.029 79 K CB 1.142 33.656 32.500 0.023 0.000 1.317 79 K HN 0.545 nan 8.250 nan 0.000 0.555 80 H N 0.826 119.654 119.070 -0.404 0.000 3.079 80 H HA 0.114 4.662 4.556 -0.012 0.000 0.356 80 H C -0.019 175.139 175.328 -0.283 0.000 1.221 80 H CA -0.330 55.398 56.048 -0.533 0.000 1.185 80 H CB 1.652 30.735 29.762 -1.132 0.000 1.882 80 H HN 0.407 nan 8.280 nan 0.000 0.543 81 E N 2.015 121.945 120.200 -0.450 0.000 2.118 81 E HA -0.170 4.172 4.350 -0.012 0.000 0.195 81 E C 0.229 176.794 176.600 -0.058 0.000 0.992 81 E CA 1.413 57.677 56.400 -0.227 0.000 0.804 81 E CB 0.139 29.664 29.700 -0.293 0.000 0.741 81 E HN 0.493 nan 8.360 nan 0.000 0.458 82 N N -0.113 118.682 118.700 0.159 0.000 2.279 82 N HA 0.093 4.825 4.740 -0.012 0.000 0.226 82 N C -1.267 174.240 175.510 -0.004 0.000 1.126 82 N CA -0.211 52.867 53.050 0.047 0.000 0.846 82 N CB 1.216 39.706 38.487 0.006 0.000 1.050 82 N HN -0.160 nan 8.380 nan 0.000 0.502 83 V N 1.011 120.938 119.914 0.021 0.000 2.760 83 V HA 0.287 4.399 4.120 -0.012 0.000 0.309 83 V C -0.147 175.958 176.094 0.018 0.000 1.077 83 V CA -1.142 61.149 62.300 -0.015 0.000 0.910 83 V CB 2.245 34.045 31.823 -0.038 0.000 1.008 83 V HN 0.027 nan 8.190 nan 0.000 0.424 84 I N 3.578 124.166 120.570 0.030 0.000 2.775 84 I HA 0.440 4.603 4.170 -0.012 0.000 0.290 84 I C 0.828 176.987 176.117 0.070 0.000 1.203 84 I CA 1.301 62.637 61.300 0.061 0.000 1.433 84 I CB 0.443 38.482 38.000 0.065 0.000 1.354 84 I HN 0.787 nan 8.210 nan 0.000 0.579 85 G N 6.440 115.297 108.800 0.095 0.000 2.685 85 G HA2 0.560 4.513 3.960 -0.012 0.000 0.298 85 G HA3 0.560 4.513 3.960 -0.012 0.000 0.298 85 G C -1.650 173.299 174.900 0.083 0.000 1.277 85 G CA -0.839 44.317 45.100 0.093 0.000 0.986 85 G HN 0.555 nan 8.290 nan 0.000 0.487 86 L N 0.968 122.255 121.223 0.107 0.000 2.255 86 L HA 0.430 4.762 4.340 -0.012 0.000 0.289 86 L C 1.086 178.060 176.870 0.174 0.000 1.046 86 L CA -0.349 54.543 54.840 0.086 0.000 0.816 86 L CB 0.865 42.974 42.059 0.083 0.000 1.197 86 L HN 0.535 nan 8.230 nan 0.000 0.427 87 L N 2.538 123.800 121.223 0.064 0.000 2.179 87 L HA 0.164 4.496 4.340 -0.012 0.000 0.208 87 L C 0.047 177.060 176.870 0.239 0.000 1.096 87 L CA 0.648 55.554 54.840 0.110 0.000 0.779 87 L CB -0.022 42.014 42.059 -0.039 0.000 0.922 87 L HN 0.634 nan 8.230 nan 0.000 0.443 88 D N -2.073 118.327 120.400 -0.000 0.000 2.685 88 D HA 0.374 5.007 4.640 -0.012 0.000 0.236 88 D C -1.678 174.372 176.300 -0.418 0.000 1.233 88 D CA -0.203 53.721 54.000 -0.126 0.000 0.760 88 D CB 2.513 43.458 40.800 0.242 0.000 1.410 88 D HN -0.280 nan 8.370 nan 0.000 0.439 89 V N 3.074 122.669 119.914 -0.532 0.000 2.808 89 V HA 0.929 5.042 4.120 -0.012 0.000 0.308 89 V C -1.599 174.499 176.094 0.007 0.000 1.099 89 V CA -0.444 61.655 62.300 -0.334 0.000 0.920 89 V CB 1.287 32.857 31.823 -0.422 0.000 1.014 89 V HN 0.544 nan 8.190 nan 0.000 0.425 90 F N 2.407 122.398 119.950 0.068 0.000 2.711 90 F HA 0.912 5.431 4.527 -0.013 0.000 0.313 90 F C -0.794 175.200 175.800 0.322 0.000 1.141 90 F CA -0.555 57.558 58.000 0.188 0.000 0.941 90 F CB 1.742 40.864 39.000 0.204 0.000 1.349 90 F HN 0.596 nan 8.300 nan 0.000 0.464 91 T N 1.056 116.009 114.554 0.666 0.000 2.956 91 T HA 0.475 4.818 4.350 -0.012 0.000 0.312 91 T C -2.418 172.520 174.700 0.397 0.000 1.151 91 T CA -1.690 60.763 62.100 0.588 0.000 1.024 91 T CB 1.931 71.164 68.868 0.608 0.000 1.140 91 T HN 0.545 nan 8.240 nan 0.000 0.473 92 P HA 0.161 nan 4.420 nan 0.000 0.226 92 P C 0.447 177.600 177.300 -0.245 0.000 1.153 92 P CA 0.134 62.921 63.100 -0.522 0.000 0.777 92 P CB -0.243 31.279 31.700 -0.296 0.000 0.794 93 A N 0.998 123.855 122.820 0.062 0.000 2.546 93 A HA -0.005 4.308 4.320 -0.012 0.000 0.243 93 A C 1.369 179.011 177.584 0.096 0.000 1.063 93 A CA 0.113 52.220 52.037 0.116 0.000 0.757 93 A CB -0.108 19.070 19.000 0.297 0.000 0.991 93 A HN 0.113 nan 8.150 nan 0.000 0.503 94 R N 0.988 121.516 120.500 0.047 0.000 2.254 94 R HA 0.097 4.430 4.340 -0.012 0.000 0.195 94 R C 0.463 176.820 176.300 0.095 0.000 0.957 94 R CA 0.994 57.128 56.100 0.056 0.000 1.024 94 R CB 0.031 30.341 30.300 0.017 0.000 0.952 94 R HN 0.861 nan 8.270 nan 0.000 0.484 95 S N -1.253 114.476 115.700 0.049 0.000 2.671 95 S HA 0.165 4.628 4.470 -0.012 0.000 0.277 95 S C 0.342 174.722 174.600 -0.366 0.000 1.165 95 S CA -0.921 57.255 58.200 -0.040 0.000 0.822 95 S CB 1.272 64.445 63.200 -0.046 0.000 1.150 95 S HN -0.012 nan 8.310 nan 0.000 0.479 96 L N 1.293 122.122 121.223 -0.658 0.000 2.079 96 L HA 0.097 4.430 4.340 -0.012 0.000 0.210 96 L C 2.195 178.864 176.870 -0.335 0.000 1.081 96 L CA 2.154 56.474 54.840 -0.867 0.000 0.752 96 L CB -1.198 40.491 42.059 -0.617 0.000 0.896 96 L HN 0.896 nan 8.230 nan 0.000 0.433 97 E N -0.345 119.733 120.200 -0.205 0.000 2.153 97 E HA -0.223 4.120 4.350 -0.012 0.000 0.194 97 E C 1.939 178.492 176.600 -0.079 0.000 0.988 97 E CA 1.365 57.696 56.400 -0.116 0.000 0.811 97 E CB -0.073 29.578 29.700 -0.082 0.000 0.746 97 E HN 0.580 nan 8.360 nan 0.000 0.466 98 E N -0.623 119.539 120.200 -0.064 0.000 2.489 98 E HA -0.004 4.338 4.350 -0.012 0.000 0.193 98 E C -0.507 176.122 176.600 0.048 0.000 1.057 98 E CA -0.369 56.023 56.400 -0.012 0.000 0.866 98 E CB 0.191 29.893 29.700 0.002 0.000 0.916 98 E HN 0.082 nan 8.360 nan 0.000 0.500 99 F N 1.438 121.287 119.950 -0.169 0.000 2.434 99 F HA 0.192 4.711 4.527 -0.013 0.000 0.358 99 F C 0.494 176.259 175.800 -0.059 0.000 1.136 99 F CA -0.131 57.799 58.000 -0.117 0.000 1.157 99 F CB 0.228 39.063 39.000 -0.275 0.000 1.167 99 F HN -0.113 nan 8.300 nan 0.000 0.539 100 N N 3.278 121.840 118.700 -0.230 0.000 2.266 100 N HA 0.060 4.792 4.740 -0.012 0.000 0.217 100 N C -0.929 174.465 175.510 -0.194 0.000 1.211 100 N CA 0.109 53.029 53.050 -0.216 0.000 0.881 100 N CB 0.617 39.049 38.487 -0.091 0.000 1.153 100 N HN 0.513 nan 8.380 nan 0.000 0.489 101 D N 0.822 121.129 120.400 -0.155 0.000 2.619 101 D HA 0.431 5.064 4.640 -0.012 0.000 0.241 101 D C -0.658 175.631 176.300 -0.018 0.000 1.087 101 D CA -0.304 53.613 54.000 -0.138 0.000 0.851 101 D CB 3.426 44.197 40.800 -0.049 0.000 1.474 101 D HN -0.319 nan 8.370 nan 0.000 0.478 102 V N 2.038 121.826 119.914 -0.209 0.000 2.709 102 V HA 0.374 4.487 4.120 -0.012 0.000 0.308 102 V C -1.358 174.479 176.094 -0.429 0.000 1.062 102 V CA -0.725 61.515 62.300 -0.100 0.000 0.901 102 V CB 1.611 33.403 31.823 -0.052 0.000 1.003 102 V HN 0.437 nan 8.190 nan 0.000 0.425 103 Y N 4.217 124.225 120.300 -0.487 0.000 2.391 103 Y HA 0.728 5.270 4.550 -0.013 0.000 0.341 103 Y C -0.183 175.324 175.900 -0.655 0.000 0.965 103 Y CA -0.795 56.880 58.100 -0.708 0.000 1.067 103 Y CB 1.862 39.565 38.460 -1.261 0.000 1.199 103 Y HN 0.412 nan 8.280 nan 0.000 0.450 104 L N 3.769 124.820 121.223 -0.287 0.000 2.334 104 L HA 0.818 5.150 4.340 -0.012 0.000 0.276 104 L C -0.971 175.800 176.870 -0.166 0.000 1.014 104 L CA -1.231 53.470 54.840 -0.232 0.000 0.815 104 L CB 1.785 43.741 42.059 -0.172 0.000 1.268 104 L HN 0.289 nan 8.230 nan 0.000 0.428 105 V N 0.920 120.744 119.914 -0.150 0.000 2.444 105 V HA 0.641 4.753 4.120 -0.012 0.000 0.294 105 V C 0.069 176.122 176.094 -0.070 0.000 1.022 105 V CA -0.412 61.826 62.300 -0.102 0.000 0.850 105 V CB 1.768 33.527 31.823 -0.107 0.000 0.992 105 V HN 0.957 nan 8.190 nan 0.000 0.426 106 T N 0.145 114.673 114.554 -0.043 0.000 2.864 106 T HA 0.516 4.858 4.350 -0.012 0.000 0.289 106 T C -0.363 174.317 174.700 -0.034 0.000 1.082 106 T CA -0.812 61.267 62.100 -0.036 0.000 1.009 106 T CB 1.445 70.331 68.868 0.031 0.000 1.234 106 T HN 0.540 nan 8.240 nan 0.000 0.526 107 H N 0.627 119.729 119.070 0.054 0.000 3.034 107 H HA 0.163 4.712 4.556 -0.012 0.000 0.324 107 H C -0.103 175.260 175.328 0.057 0.000 1.015 107 H CA -0.264 55.815 56.048 0.053 0.000 1.429 107 H CB 0.607 30.394 29.762 0.041 0.000 1.429 107 H HN 0.452 nan 8.280 nan 0.000 0.585 108 L N 5.317 126.655 121.223 0.191 0.000 2.369 108 L HA 0.089 4.421 4.340 -0.012 0.000 0.279 108 L C -0.257 176.689 176.870 0.128 0.000 1.108 108 L CA 0.027 54.951 54.840 0.139 0.000 0.852 108 L CB 0.129 42.264 42.059 0.127 0.000 1.169 108 L HN 0.441 nan 8.230 nan 0.000 0.452 109 M N 4.072 123.735 119.600 0.106 0.000 2.233 109 M HA 0.290 4.763 4.480 -0.012 0.000 0.355 109 M C 1.312 177.645 176.300 0.056 0.000 1.191 109 M CA -0.029 55.312 55.300 0.068 0.000 1.101 109 M CB 1.010 33.636 32.600 0.043 0.000 1.592 109 M HN 0.736 nan 8.290 nan 0.000 0.461 110 G N 2.184 111.009 108.800 0.041 0.000 2.414 110 G HA2 0.216 4.168 3.960 -0.012 0.000 0.215 110 G HA3 0.216 4.168 3.960 -0.012 0.000 0.215 110 G C 0.399 175.319 174.900 0.032 0.000 1.188 110 G CA 0.914 46.038 45.100 0.041 0.000 0.783 110 G HN 0.774 nan 8.290 nan 0.000 0.537 111 A N -0.551 122.278 122.820 0.016 0.000 2.504 111 A HA 0.687 5.000 4.320 -0.012 0.000 0.285 111 A C -1.264 176.305 177.584 -0.025 0.000 1.261 111 A CA 0.075 52.116 52.037 0.006 0.000 0.741 111 A CB 1.358 20.365 19.000 0.011 0.000 1.327 111 A HN 0.356 nan 8.150 nan 0.000 0.441 112 D N -2.009 118.367 120.400 -0.039 0.000 2.687 112 D HA 0.467 5.099 4.640 -0.012 0.000 0.264 112 D C 0.101 176.360 176.300 -0.068 0.000 1.091 112 D CA -0.524 53.426 54.000 -0.084 0.000 1.123 112 D CB 0.212 40.933 40.800 -0.131 0.000 1.407 112 D HN 0.135 nan 8.370 nan 0.000 0.591 113 L N 0.169 121.333 121.223 -0.098 0.000 2.492 113 L HA 0.148 4.480 4.340 -0.012 0.000 0.223 113 L C 1.513 178.355 176.870 -0.046 0.000 1.132 113 L CA 0.764 55.558 54.840 -0.077 0.000 0.850 113 L CB -1.638 40.352 42.059 -0.114 0.000 0.966 113 L HN 0.420 nan 8.230 nan 0.000 0.454 114 N N -0.333 118.338 118.700 -0.047 0.000 2.142 114 N HA -0.099 4.633 4.740 -0.012 0.000 0.186 114 N C 0.909 176.428 175.510 0.016 0.000 1.023 114 N CA 0.433 53.480 53.050 -0.004 0.000 0.852 114 N CB -0.095 38.390 38.487 -0.004 0.000 0.998 114 N HN 0.289 nan 8.380 nan 0.000 0.424 122 L N 2.777 124.062 121.223 0.104 0.000 2.452 122 L HA 0.245 4.578 4.340 -0.012 0.000 0.267 122 L C 1.009 177.963 176.870 0.140 0.000 1.188 122 L CA -0.398 54.539 54.840 0.161 0.000 0.821 122 L CB 0.942 43.134 42.059 0.222 0.000 1.102 122 L HN 0.915 nan 8.230 nan 0.000 0.470 123 T N -2.906 111.739 114.554 0.152 0.000 2.856 123 T HA -0.022 4.321 4.350 -0.012 0.000 0.306 123 T C 0.714 175.516 174.700 0.171 0.000 1.062 123 T CA -0.504 61.674 62.100 0.130 0.000 1.083 123 T CB 1.093 70.021 68.868 0.101 0.000 0.984 123 T HN 0.675 nan 8.240 nan 0.000 0.542 124 D N 0.434 120.919 120.400 0.141 0.000 2.123 124 D HA -0.128 4.505 4.640 -0.012 0.000 0.196 124 D C 1.536 177.933 176.300 0.162 0.000 0.992 124 D CA 1.311 55.411 54.000 0.167 0.000 0.833 124 D CB -0.177 40.715 40.800 0.152 0.000 0.954 124 D HN 0.620 nan 8.370 nan 0.000 0.455 125 D N -1.295 119.192 120.400 0.145 0.000 2.144 125 D HA -0.165 4.467 4.640 -0.012 0.000 0.199 125 D C 1.770 178.247 176.300 0.296 0.000 0.984 125 D CA 0.920 55.023 54.000 0.173 0.000 0.834 125 D CB -0.313 40.561 40.800 0.123 0.000 0.955 125 D HN 0.391 nan 8.370 nan 0.000 0.465 126 H N 0.442 119.603 119.070 0.152 0.000 2.333 126 H HA 0.004 4.553 4.556 -0.012 0.000 0.302 126 H C 2.062 177.498 175.328 0.180 0.000 1.075 126 H CA 0.887 57.040 56.048 0.175 0.000 1.348 126 H CB -0.296 29.539 29.762 0.123 0.000 1.393 126 H HN -0.131 nan 8.280 nan 0.000 0.509 127 V N 0.783 120.785 119.914 0.145 0.000 2.332 127 V HA -0.323 3.789 4.120 -0.012 0.000 0.248 127 V C 2.374 178.567 176.094 0.166 0.000 1.055 127 V CA 2.243 64.606 62.300 0.106 0.000 1.038 127 V CB -0.576 31.354 31.823 0.179 0.000 0.651 127 V HN 0.505 nan 8.190 nan 0.000 0.450 128 Q N -1.286 118.617 119.800 0.172 0.000 2.061 128 Q HA -0.251 4.082 4.340 -0.012 0.000 0.204 128 Q C 2.186 178.337 176.000 0.251 0.000 0.984 128 Q CA 2.268 58.151 55.803 0.133 0.000 0.846 128 Q CB -0.315 28.430 28.738 0.013 0.000 0.902 128 Q HN 0.641 nan 8.270 nan 0.000 0.421 129 F N 1.014 120.875 119.950 -0.148 0.000 2.134 129 F HA -0.164 4.355 4.527 -0.012 0.000 0.299 129 F C 1.726 177.368 175.800 -0.263 0.000 1.097 129 F CA 1.241 58.908 58.000 -0.556 0.000 1.264 129 F CB -0.298 38.427 39.000 -0.457 0.000 1.001 129 F HN -0.022 nan 8.300 nan 0.000 0.479 130 L N -0.377 120.670 121.223 -0.293 0.000 2.027 130 L HA -0.244 4.088 4.340 -0.012 0.000 0.206 130 L C 2.457 179.184 176.870 -0.239 0.000 1.074 130 L CA 0.806 55.428 54.840 -0.363 0.000 0.745 130 L CB -0.756 41.126 42.059 -0.295 0.000 0.898 130 L HN 0.089 nan 8.230 nan 0.000 0.433 131 I N -1.026 119.514 120.570 -0.050 0.000 2.315 131 I HA -0.293 3.869 4.170 -0.012 0.000 0.248 131 I C 2.515 178.522 176.117 -0.183 0.000 1.117 131 I CA 1.450 62.756 61.300 0.010 0.000 1.404 131 I CB -1.196 36.968 38.000 0.273 0.000 1.071 131 I HN 0.253 nan 8.210 nan 0.000 0.419 132 Y N 2.353 122.424 120.300 -0.382 0.000 2.114 132 Y HA -0.308 4.234 4.550 -0.012 0.000 0.282 132 Y C 2.734 178.352 175.900 -0.469 0.000 1.165 132 Y CA 2.054 59.736 58.100 -0.697 0.000 1.148 132 Y CB -0.372 37.809 38.460 -0.464 0.000 0.972 132 Y HN 0.247 nan 8.280 nan 0.000 0.504 133 Q N -0.244 119.269 119.800 -0.477 0.000 2.119 133 Q HA -0.133 4.200 4.340 -0.012 0.000 0.201 133 Q C 2.347 178.103 176.000 -0.406 0.000 0.972 133 Q CA 1.819 57.334 55.803 -0.479 0.000 0.847 133 Q CB -0.159 28.282 28.738 -0.494 0.000 0.903 133 Q HN 0.568 nan 8.270 nan 0.000 0.433 134 I N 0.735 121.091 120.570 -0.356 0.000 2.127 134 I HA -0.328 3.835 4.170 -0.012 0.000 0.241 134 I C 2.167 178.091 176.117 -0.322 0.000 1.075 134 I CA 1.315 62.437 61.300 -0.296 0.000 1.334 134 I CB -0.356 37.502 38.000 -0.237 0.000 1.040 134 I HN 0.205 nan 8.210 nan 0.000 0.405 135 L N 0.071 121.071 121.223 -0.373 0.000 2.131 135 L HA -0.188 4.145 4.340 -0.012 0.000 0.210 135 L C 2.762 179.400 176.870 -0.386 0.000 1.092 135 L CA 1.136 55.758 54.840 -0.363 0.000 0.759 135 L CB -0.533 41.288 42.059 -0.397 0.000 0.903 135 L HN 0.227 nan 8.230 nan 0.000 0.435 136 R N 0.224 120.429 120.500 -0.492 0.000 2.066 136 R HA -0.111 4.222 4.340 -0.012 0.000 0.232 136 R C 2.334 178.464 176.300 -0.284 0.000 1.131 136 R CA 1.379 57.255 56.100 -0.374 0.000 0.955 136 R CB -0.501 29.528 30.300 -0.451 0.000 0.851 136 R HN 0.342 nan 8.270 nan 0.000 0.432 137 G N 1.079 109.687 108.800 -0.321 0.000 2.440 137 G HA2 -0.261 3.691 3.960 -0.012 0.000 0.218 137 G HA3 -0.261 3.691 3.960 -0.012 0.000 0.218 137 G C 1.440 176.134 174.900 -0.344 0.000 1.154 137 G CA 0.597 45.435 45.100 -0.436 0.000 0.767 137 G HN 0.249 nan 8.290 nan 0.000 0.552 138 L N -0.004 121.021 121.223 -0.329 0.000 2.156 138 L HA 0.010 4.342 4.340 -0.012 0.000 0.208 138 L C 2.863 179.476 176.870 -0.429 0.000 1.095 138 L CA 1.283 55.868 54.840 -0.425 0.000 0.770 138 L CB -0.295 41.478 42.059 -0.477 0.000 0.914 138 L HN 0.295 nan 8.230 nan 0.000 0.439 139 K N -0.265 119.982 120.400 -0.255 0.000 2.020 139 K HA -0.303 4.009 4.320 -0.012 0.000 0.212 139 K C 2.235 178.806 176.600 -0.050 0.000 1.050 139 K CA 2.125 58.347 56.287 -0.109 0.000 0.929 139 K CB -0.410 32.058 32.500 -0.053 0.000 0.714 139 K HN 0.178 nan 8.250 nan 0.000 0.443 140 Y N 1.316 121.476 120.300 -0.232 0.000 2.097 140 Y HA -0.217 4.325 4.550 -0.012 0.000 0.282 140 Y C 1.941 177.781 175.900 -0.100 0.000 1.152 140 Y CA 1.948 59.934 58.100 -0.191 0.000 1.136 140 Y CB -0.214 37.968 38.460 -0.463 0.000 0.975 140 Y HN 0.043 nan 8.280 nan 0.000 0.498 141 I N -0.343 120.205 120.570 -0.036 0.000 2.163 141 I HA -0.396 3.767 4.170 -0.012 0.000 0.243 141 I C 2.291 178.438 176.117 0.051 0.000 1.085 141 I CA 1.989 63.279 61.300 -0.017 0.000 1.347 141 I CB -0.638 37.368 38.000 0.009 0.000 1.044 141 I HN 0.374 nan 8.210 nan 0.000 0.408 142 H N -0.197 118.849 119.070 -0.040 0.000 2.421 142 H HA -0.135 4.414 4.556 -0.012 0.000 0.298 142 H C 2.509 177.814 175.328 -0.038 0.000 1.087 142 H CA 1.223 57.257 56.048 -0.023 0.000 1.330 142 H CB 0.035 29.793 29.762 -0.007 0.000 1.388 142 H HN 0.405 nan 8.280 nan 0.000 0.526 143 S N 0.682 116.412 115.700 0.050 0.000 2.447 143 S HA -0.041 4.421 4.470 -0.012 0.000 0.233 143 S C 2.084 176.664 174.600 -0.034 0.000 1.006 143 S CA 0.600 58.796 58.200 -0.007 0.000 0.957 143 S CB -0.008 63.165 63.200 -0.045 0.000 0.773 143 S HN 0.405 nan 8.310 nan 0.000 0.507 144 A N 1.083 123.862 122.820 -0.068 0.000 2.259 144 A HA 0.226 4.539 4.320 -0.012 0.000 0.208 144 A C 0.520 178.124 177.584 0.034 0.000 1.201 144 A CA 0.355 52.385 52.037 -0.012 0.000 0.824 144 A CB -0.527 18.451 19.000 -0.037 0.000 0.838 144 A HN 0.395 nan 8.150 nan 0.000 0.485 145 D N -1.104 119.317 120.400 0.035 0.000 2.837 145 D HA -0.157 4.476 4.640 -0.012 0.000 0.230 145 D C -0.289 176.043 176.300 0.054 0.000 1.152 145 D CA 1.073 55.094 54.000 0.036 0.000 0.736 145 D CB -1.398 39.418 40.800 0.027 0.000 1.084 145 D HN 0.566 nan 8.370 nan 0.000 0.429 146 I N 0.614 121.225 120.570 0.070 0.000 2.412 146 I HA 0.353 4.516 4.170 -0.012 0.000 0.296 146 I C 0.823 177.008 176.117 0.114 0.000 0.987 146 I CA -0.781 60.564 61.300 0.074 0.000 1.180 146 I CB 1.493 39.514 38.000 0.035 0.000 1.340 146 I HN -0.157 nan 8.210 nan 0.000 0.455 147 I N 4.984 125.603 120.570 0.082 0.000 2.354 147 I HA 0.190 4.352 4.170 -0.012 0.000 0.292 147 I C 1.112 177.300 176.117 0.118 0.000 0.989 147 I CA -0.540 60.824 61.300 0.108 0.000 1.188 147 I CB 1.475 39.503 38.000 0.048 0.000 1.342 147 I HN 0.676 nan 8.210 nan 0.000 0.457 148 H N 6.794 125.923 119.070 0.098 0.000 2.307 148 H HA 0.013 4.562 4.556 -0.012 0.000 0.303 148 H C 1.141 176.480 175.328 0.019 0.000 1.073 148 H CA 1.956 58.031 56.048 0.044 0.000 1.338 148 H CB 0.428 30.208 29.762 0.030 0.000 1.389 148 H HN 0.643 nan 8.280 nan 0.000 0.503 149 R N -0.931 119.714 120.500 0.243 0.000 3.785 149 R HA -0.183 4.150 4.340 -0.012 0.000 0.476 149 R C -0.408 175.985 176.300 0.154 0.000 0.905 149 R CA 1.310 57.473 56.100 0.105 0.000 1.412 149 R CB -1.412 28.884 30.300 -0.007 0.000 2.077 149 R HN 0.342 nan 8.270 nan 0.000 0.504 150 D N 0.243 120.869 120.400 0.377 0.000 2.940 150 D HA 0.255 4.887 4.640 -0.012 0.000 0.366 150 D C -0.617 175.765 176.300 0.136 0.000 1.446 150 D CA -0.183 53.964 54.000 0.245 0.000 0.780 150 D CB 0.407 41.321 40.800 0.189 0.000 1.206 150 D HN 0.083 nan 8.370 nan 0.000 0.454 151 L N 1.874 123.052 121.223 -0.075 0.000 2.455 151 L HA 0.246 4.579 4.340 -0.012 0.000 0.272 151 L C 0.470 177.227 176.870 -0.189 0.000 1.174 151 L CA 0.600 55.245 54.840 -0.326 0.000 0.869 151 L CB 0.347 42.224 42.059 -0.303 0.000 1.130 151 L HN 0.159 nan 8.230 nan 0.000 0.474 152 K N 2.290 122.503 120.400 -0.311 0.000 2.642 152 K HA 0.369 4.681 4.320 -0.012 0.000 0.290 152 K C -2.824 173.488 176.600 -0.480 0.000 1.006 152 K CA -1.452 54.515 56.287 -0.535 0.000 0.869 152 K CB 1.220 33.502 32.500 -0.363 0.000 1.499 152 K HN -0.070 nan 8.250 nan 0.000 0.403 153 P HA -0.267 nan 4.420 nan 0.000 0.217 153 P C 1.264 178.414 177.300 -0.250 0.000 1.151 153 P CA 2.183 65.088 63.100 -0.325 0.000 0.849 153 P CB 0.066 31.624 31.700 -0.236 0.000 0.787 154 S N -2.052 113.512 115.700 -0.227 0.000 2.474 154 S HA -0.073 4.390 4.470 -0.012 0.000 0.235 154 S C 1.541 175.895 174.600 -0.410 0.000 0.997 154 S CA 0.930 58.996 58.200 -0.223 0.000 0.949 154 S CB -0.976 62.161 63.200 -0.105 0.000 0.766 154 S HN 0.074 nan 8.310 nan 0.000 0.517 155 N N 1.116 119.599 118.700 -0.362 0.000 2.276 155 N HA 0.344 5.077 4.740 -0.012 0.000 0.212 155 N C -0.899 174.413 175.510 -0.329 0.000 1.127 155 N CA 0.137 52.947 53.050 -0.399 0.000 0.834 155 N CB 0.280 38.646 38.487 -0.201 0.000 1.014 155 N HN 0.487 nan 8.380 nan 0.000 0.491 156 L N 0.713 121.754 121.223 -0.303 0.000 2.377 156 L HA 0.573 4.906 4.340 -0.012 0.000 0.270 156 L C -0.175 176.571 176.870 -0.205 0.000 0.991 156 L CA -0.795 53.900 54.840 -0.241 0.000 0.851 156 L CB 1.650 43.571 42.059 -0.231 0.000 1.218 156 L HN -0.148 nan 8.230 nan 0.000 0.420 157 A N 3.480 126.193 122.820 -0.179 0.000 2.310 157 A HA 0.835 5.148 4.320 -0.012 0.000 0.299 157 A C -0.188 177.336 177.584 -0.100 0.000 1.147 157 A CA -0.462 51.499 52.037 -0.126 0.000 0.818 157 A CB 1.118 20.061 19.000 -0.095 0.000 1.096 157 A HN 0.504 nan 8.150 nan 0.000 0.495 158 V N 0.910 120.783 119.914 -0.068 0.000 2.789 158 V HA 0.648 4.760 4.120 -0.012 0.000 0.311 158 V C -0.371 175.715 176.094 -0.015 0.000 1.073 158 V CA -1.104 61.167 62.300 -0.049 0.000 0.921 158 V CB 1.528 33.330 31.823 -0.035 0.000 1.009 158 V HN 1.050 nan 8.190 nan 0.000 0.426 159 N N 1.363 120.060 118.700 -0.005 0.000 2.566 159 N HA 0.308 5.041 4.740 -0.012 0.000 0.299 159 N C 0.831 176.364 175.510 0.039 0.000 1.277 159 N CA -0.091 52.967 53.050 0.014 0.000 0.965 159 N CB 0.509 38.997 38.487 0.002 0.000 1.142 159 N HN 0.701 nan 8.380 nan 0.000 0.596 160 E N -0.535 119.689 120.200 0.040 0.000 2.048 160 E HA -0.209 4.133 4.350 -0.012 0.000 0.202 160 E C 0.073 176.714 176.600 0.068 0.000 1.021 160 E CA 1.919 58.346 56.400 0.046 0.000 0.825 160 E CB -0.580 29.142 29.700 0.036 0.000 0.756 160 E HN 0.663 nan 8.360 nan 0.000 0.454 161 D N -1.588 118.857 120.400 0.077 0.000 2.344 161 D HA 0.061 4.694 4.640 -0.012 0.000 0.242 161 D C -0.058 176.372 176.300 0.217 0.000 1.159 161 D CA 0.499 54.565 54.000 0.110 0.000 0.859 161 D CB -0.361 40.491 40.800 0.086 0.000 0.925 161 D HN 0.261 nan 8.370 nan 0.000 0.510 162 C N -0.092 119.336 119.300 0.214 0.000 4.465 162 C HA -0.185 4.267 4.460 -0.012 0.000 0.274 162 C C 0.544 175.610 174.990 0.126 0.000 1.337 162 C CA -0.407 58.778 59.018 0.279 0.000 1.822 162 C CB -2.561 25.537 27.740 0.597 0.000 1.357 162 C HN 0.406 nan 8.230 nan 0.000 0.753 163 E N 0.100 120.351 120.200 0.084 0.000 2.289 163 E HA 0.558 4.901 4.350 -0.012 0.000 0.278 163 E C -0.107 176.425 176.600 -0.113 0.000 1.032 163 E CA -0.083 56.298 56.400 -0.032 0.000 0.854 163 E CB 1.073 30.785 29.700 0.020 0.000 1.046 163 E HN 0.578 nan 8.360 nan 0.000 0.409 164 L N 2.922 124.027 121.223 -0.195 0.000 2.346 164 L HA 0.510 4.843 4.340 -0.012 0.000 0.274 164 L C -1.225 175.552 176.870 -0.155 0.000 1.007 164 L CA -0.620 54.105 54.840 -0.191 0.000 0.818 164 L CB 1.106 43.003 42.059 -0.271 0.000 1.284 164 L HN 0.394 nan 8.230 nan 0.000 0.424 165 K N 5.435 125.758 120.400 -0.128 0.000 2.443 165 K HA 0.494 4.807 4.320 -0.012 0.000 0.252 165 K C -1.174 175.357 176.600 -0.114 0.000 0.933 165 K CA -0.637 55.591 56.287 -0.098 0.000 0.792 165 K CB 2.483 34.951 32.500 -0.054 0.000 1.185 165 K HN 0.525 nan 8.250 nan 0.000 0.425 166 I N 4.643 125.148 120.570 -0.108 0.000 2.533 166 I HA 0.066 4.229 4.170 -0.012 0.000 0.284 166 I C 0.026 176.121 176.117 -0.037 0.000 1.109 166 I CA -0.165 61.072 61.300 -0.106 0.000 1.412 166 I CB 0.173 38.113 38.000 -0.100 0.000 1.396 166 I HN 0.298 nan 8.210 nan 0.000 0.543 167 L N 5.404 126.597 121.223 -0.050 0.000 2.375 167 L HA 0.313 4.645 4.340 -0.012 0.000 0.268 167 L C 1.019 177.976 176.870 0.145 0.000 1.058 167 L CA -0.719 54.125 54.840 0.007 0.000 0.803 167 L CB 1.002 42.962 42.059 -0.164 0.000 1.212 167 L HN 0.592 nan 8.230 nan 0.000 0.451 168 D N 0.213 120.703 120.400 0.151 0.000 2.183 168 D HA -0.088 4.544 4.640 -0.012 0.000 0.205 168 D C 0.817 177.228 176.300 0.185 0.000 0.962 168 D CA 0.121 54.174 54.000 0.089 0.000 0.849 168 D CB -0.048 40.762 40.800 0.016 0.000 0.978 168 D HN 0.137 nan 8.370 nan 0.000 0.488 185 T N 0.978 115.443 114.554 -0.149 0.000 2.918 185 T HA 0.381 4.724 4.350 -0.012 0.000 0.302 185 T C 1.165 175.797 174.700 -0.113 0.000 1.045 185 T CA 0.305 62.217 62.100 -0.315 0.000 1.114 185 T CB 0.365 68.938 68.868 -0.492 0.000 0.965 185 T HN 0.577 nan 8.240 nan 0.000 0.540 186 R N 1.244 121.660 120.500 -0.139 0.000 2.472 186 R HA 0.197 4.529 4.340 -0.012 0.000 0.279 186 R C 1.097 177.507 176.300 0.184 0.000 0.953 186 R CA -0.264 55.880 56.100 0.073 0.000 1.088 186 R CB 0.248 30.637 30.300 0.148 0.000 1.197 186 R HN 0.569 nan 8.270 nan 0.000 0.536 187 W N -0.114 121.166 121.300 -0.034 0.000 2.421 187 W HA -0.060 4.593 4.660 -0.012 0.000 0.270 187 W C 0.490 176.801 176.519 -0.347 0.000 1.233 187 W CA 0.588 57.786 57.345 -0.246 0.000 1.226 187 W CB -0.405 28.764 29.460 -0.485 0.000 1.121 187 W HN 0.177 nan 8.180 nan 0.000 0.579 188 Y N -0.878 119.647 120.300 0.376 0.000 2.467 188 Y HA 0.263 4.806 4.550 -0.012 0.000 0.250 188 Y C 1.241 177.343 175.900 0.338 0.000 1.155 188 Y CA -0.541 57.752 58.100 0.322 0.000 1.249 188 Y CB -0.318 38.257 38.460 0.193 0.000 1.146 188 Y HN -0.394 nan 8.280 nan 0.000 0.524 189 R N 1.439 122.130 120.500 0.317 0.000 2.438 189 R HA 0.491 4.824 4.340 -0.012 0.000 0.287 189 R C 0.274 176.569 176.300 -0.008 0.000 1.077 189 R CA -0.269 55.920 56.100 0.148 0.000 1.034 189 R CB 0.802 31.125 30.300 0.038 0.000 0.993 189 R HN 0.174 nan 8.270 nan 0.000 0.459 190 A N 5.253 127.957 122.820 -0.193 0.000 2.498 190 A HA 0.152 4.465 4.320 -0.012 0.000 0.239 190 A C -1.389 175.830 177.584 -0.608 0.000 1.068 190 A CA -1.183 50.428 52.037 -0.710 0.000 0.766 190 A CB 0.062 18.800 19.000 -0.438 0.000 1.003 190 A HN 0.513 nan 8.150 nan 0.000 0.497 191 P HA -0.225 nan 4.420 nan 0.000 0.216 191 P C 1.225 178.382 177.300 -0.239 0.000 1.150 191 P CA 1.706 64.510 63.100 -0.494 0.000 0.837 191 P CB 0.001 31.370 31.700 -0.551 0.000 0.786 192 E N 0.520 120.566 120.200 -0.257 0.000 2.153 192 E HA -0.158 4.185 4.350 -0.012 0.000 0.194 192 E C 2.067 178.840 176.600 0.289 0.000 0.988 192 E CA 1.140 57.529 56.400 -0.019 0.000 0.811 192 E CB -1.242 28.231 29.700 -0.377 0.000 0.746 192 E HN 0.292 nan 8.360 nan 0.000 0.466 193 I N 0.763 121.371 120.570 0.065 0.000 2.315 193 I HA -0.207 3.956 4.170 -0.012 0.000 0.248 193 I C 2.746 178.926 176.117 0.105 0.000 1.117 193 I CA 1.142 62.458 61.300 0.027 0.000 1.404 193 I CB -0.285 37.548 38.000 -0.278 0.000 1.071 193 I HN 0.038 nan 8.210 nan 0.000 0.419 194 M N -0.090 119.497 119.600 -0.022 0.000 2.492 194 M HA -0.058 4.414 4.480 -0.012 0.000 0.262 194 M C 1.704 178.071 176.300 0.112 0.000 1.090 194 M CA 1.130 56.387 55.300 -0.071 0.000 1.110 194 M CB 0.013 32.291 32.600 -0.537 0.000 1.407 194 M HN 0.241 nan 8.290 nan 0.000 0.470 195 L N -0.134 121.183 121.223 0.157 0.000 2.591 195 L HA 0.072 4.405 4.340 -0.012 0.000 0.228 195 L C 0.337 177.323 176.870 0.193 0.000 1.133 195 L CA -0.088 54.867 54.840 0.192 0.000 0.880 195 L CB -0.790 41.447 42.059 0.296 0.000 1.033 195 L HN 0.412 nan 8.230 nan 0.000 0.450 196 N N -0.290 118.559 118.700 0.247 0.000 2.727 196 N HA -0.268 4.464 4.740 -0.012 0.000 0.249 196 N C 0.951 176.573 175.510 0.186 0.000 1.048 196 N CA 0.285 53.473 53.050 0.230 0.000 0.714 196 N CB -1.026 37.531 38.487 0.117 0.000 0.959 196 N HN 0.452 nan 8.380 nan 0.000 0.544 197 W N 0.108 121.450 121.300 0.069 0.000 2.331 197 W HA -0.205 4.448 4.660 -0.013 0.000 0.291 197 W C 1.406 177.767 176.519 -0.263 0.000 1.214 197 W CA 1.644 58.948 57.345 -0.070 0.000 1.228 197 W CB -0.272 29.162 29.460 -0.044 0.000 1.135 197 W HN 0.531 nan 8.180 nan 0.000 0.537 198 M N -2.319 117.114 119.600 -0.279 0.000 7.319 198 M HA -0.372 4.101 4.480 -0.012 0.000 0.250 198 M C 0.068 175.986 176.300 -0.636 0.000 0.480 198 M CA 2.070 57.019 55.300 -0.585 0.000 1.311 198 M CB -1.278 31.122 32.600 -0.332 0.000 0.421 198 M HN 0.328 nan 8.290 nan 0.000 0.224 199 H N -1.171 117.679 119.070 -0.366 0.000 2.500 199 H HA -0.157 4.392 4.556 -0.012 0.000 0.292 199 H C -1.599 173.536 175.328 -0.322 0.000 0.829 199 H CA 1.170 57.097 56.048 -0.201 0.000 0.949 199 H CB -1.107 28.648 29.762 -0.010 0.000 1.563 199 H HN 0.353 nan 8.280 nan 0.000 0.297 200 Y N 1.755 122.133 120.300 0.130 0.000 2.377 200 Y HA 0.207 4.749 4.550 -0.013 0.000 0.339 200 Y C 0.894 176.793 175.900 -0.001 0.000 1.011 200 Y CA -1.089 57.030 58.100 0.032 0.000 1.093 200 Y CB 1.088 39.559 38.460 0.018 0.000 1.201 200 Y HN 0.627 nan 8.280 nan 0.000 0.455 201 N N 2.536 121.302 118.700 0.111 0.000 2.463 201 N HA 0.004 4.736 4.740 -0.012 0.000 0.270 201 N C 0.618 176.119 175.510 -0.014 0.000 1.205 201 N CA -0.411 52.655 53.050 0.025 0.000 0.974 201 N CB 1.244 39.723 38.487 -0.013 0.000 1.197 201 N HN 0.929 nan 8.380 nan 0.000 0.504 202 Q N -0.193 119.532 119.800 -0.126 0.000 2.297 202 Q HA -0.137 4.196 4.340 -0.012 0.000 0.208 202 Q C 0.973 176.870 176.000 -0.172 0.000 0.981 202 Q CA 1.915 57.520 55.803 -0.331 0.000 0.876 202 Q CB -0.826 27.428 28.738 -0.805 0.000 0.921 202 Q HN 0.810 nan 8.270 nan 0.000 0.446 203 T N -0.866 113.663 114.554 -0.042 0.000 3.155 203 T HA 0.001 4.344 4.350 -0.012 0.000 0.264 203 T C 1.853 176.615 174.700 0.104 0.000 1.160 203 T CA 0.660 62.799 62.100 0.066 0.000 1.075 203 T CB -0.486 68.422 68.868 0.066 0.000 0.921 203 T HN 0.359 nan 8.240 nan 0.000 0.533 204 V N 0.450 120.400 119.914 0.060 0.000 2.380 204 V HA -0.226 3.887 4.120 -0.012 0.000 0.251 204 V C 2.029 178.215 176.094 0.153 0.000 1.063 204 V CA 2.065 64.402 62.300 0.062 0.000 1.055 204 V CB -0.778 31.020 31.823 -0.040 0.000 0.657 204 V HN 0.294 nan 8.190 nan 0.000 0.455 205 D N 0.272 120.775 120.400 0.171 0.000 2.224 205 D HA -0.002 4.631 4.640 -0.012 0.000 0.205 205 D C 2.181 178.584 176.300 0.173 0.000 0.965 205 D CA 1.182 55.295 54.000 0.189 0.000 0.852 205 D CB -0.034 40.926 40.800 0.267 0.000 0.947 205 D HN 0.437 nan 8.370 nan 0.000 0.494 206 I N 0.366 121.054 120.570 0.197 0.000 2.439 206 I HA -0.182 3.981 4.170 -0.012 0.000 0.251 206 I C 2.317 178.535 176.117 0.167 0.000 1.139 206 I CA 0.534 61.924 61.300 0.149 0.000 1.438 206 I CB -0.838 37.248 38.000 0.143 0.000 1.085 206 I HN 0.252 nan 8.210 nan 0.000 0.427 207 W N 2.227 123.563 121.300 0.060 0.000 2.335 207 W HA -0.245 4.408 4.660 -0.012 0.000 0.311 207 W C 2.503 179.089 176.519 0.111 0.000 1.213 207 W CA 1.933 59.327 57.345 0.081 0.000 1.274 207 W CB -0.278 29.217 29.460 0.059 0.000 1.148 207 W HN 0.102 nan 8.180 nan 0.000 0.498 208 S N 0.817 116.720 115.700 0.339 0.000 2.356 208 S HA -0.198 4.264 4.470 -0.012 0.000 0.223 208 S C 1.855 176.518 174.600 0.105 0.000 1.032 208 S CA 1.764 60.121 58.200 0.261 0.000 1.005 208 S CB -0.905 62.417 63.200 0.204 0.000 0.867 208 S HN 0.130 nan 8.310 nan 0.000 0.449 209 V N 1.890 121.826 119.914 0.036 0.000 2.392 209 V HA -0.169 3.943 4.120 -0.012 0.000 0.249 209 V C 2.634 178.698 176.094 -0.049 0.000 1.059 209 V CA 1.932 64.218 62.300 -0.023 0.000 1.051 209 V CB -1.561 30.242 31.823 -0.032 0.000 0.658 209 V HN 0.603 nan 8.190 nan 0.000 0.455 210 G N -1.211 107.533 108.800 -0.093 0.000 2.418 210 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.217 210 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.217 210 G C 1.704 176.489 174.900 -0.192 0.000 1.158 210 G CA 1.309 46.300 45.100 -0.181 0.000 0.771 210 G HN 0.552 nan 8.290 nan 0.000 0.545 211 C N 0.205 119.417 119.300 -0.146 0.000 2.440 211 C HA 0.111 4.564 4.460 -0.012 0.000 0.278 211 C C 2.807 177.853 174.990 0.092 0.000 1.295 211 C CA 0.277 59.273 59.018 -0.035 0.000 1.738 211 C CB -0.912 26.919 27.740 0.150 0.000 1.987 211 C HN 0.464 nan 8.230 nan 0.000 0.492 212 I N 0.411 121.048 120.570 0.112 0.000 2.233 212 I HA -0.241 3.922 4.170 -0.012 0.000 0.243 212 I C 2.660 178.772 176.117 -0.008 0.000 1.093 212 I CA 1.549 62.889 61.300 0.066 0.000 1.380 212 I CB -0.441 37.531 38.000 -0.047 0.000 1.067 212 I HN 0.344 nan 8.210 nan 0.000 0.413 213 M N 0.887 120.455 119.600 -0.054 0.000 2.108 213 M HA -0.242 4.231 4.480 -0.012 0.000 0.261 213 M C 2.421 178.635 176.300 -0.144 0.000 1.066 213 M CA 2.272 57.521 55.300 -0.085 0.000 1.107 213 M CB -0.154 32.384 32.600 -0.102 0.000 1.356 213 M HN 0.255 nan 8.290 nan 0.000 0.406 214 A N 0.040 122.740 122.820 -0.201 0.000 1.908 214 A HA -0.273 4.039 4.320 -0.012 0.000 0.218 214 A C 1.979 179.521 177.584 -0.070 0.000 1.181 214 A CA 2.218 54.116 52.037 -0.232 0.000 0.627 214 A CB -1.013 17.859 19.000 -0.212 0.000 0.818 214 A HN 0.751 nan 8.150 nan 0.000 0.445 215 E N -0.283 119.901 120.200 -0.027 0.000 2.106 215 E HA -0.110 4.233 4.350 -0.012 0.000 0.192 215 E C 1.911 178.522 176.600 0.018 0.000 0.984 215 E CA 0.781 57.191 56.400 0.016 0.000 0.806 215 E CB -0.189 29.564 29.700 0.087 0.000 0.750 215 E HN 0.644 nan 8.360 nan 0.000 0.458 216 L N 0.544 121.771 121.223 0.006 0.000 2.083 216 L HA -0.192 4.141 4.340 -0.012 0.000 0.209 216 L C 2.490 179.373 176.870 0.023 0.000 1.083 216 L CA 0.774 55.623 54.840 0.014 0.000 0.752 216 L CB -0.323 41.738 42.059 0.003 0.000 0.899 216 L HN 0.265 nan 8.230 nan 0.000 0.433 217 L N -0.620 120.601 121.223 -0.003 0.000 2.056 217 L HA -0.153 4.180 4.340 -0.012 0.000 0.207 217 L C 2.550 179.444 176.870 0.039 0.000 1.078 217 L CA 1.910 56.755 54.840 0.007 0.000 0.749 217 L CB -0.552 41.470 42.059 -0.061 0.000 0.901 217 L HN 0.442 nan 8.230 nan 0.000 0.433 218 T N -5.222 109.358 114.554 0.044 0.000 2.990 218 T HA 0.243 4.586 4.350 -0.012 0.000 0.250 218 T C 1.464 176.176 174.700 0.019 0.000 1.041 218 T CA 0.445 62.570 62.100 0.043 0.000 1.010 218 T CB 0.782 69.680 68.868 0.050 0.000 1.003 218 T HN 0.383 nan 8.240 nan 0.000 0.499 219 G N 2.625 111.438 108.800 0.022 0.000 2.155 219 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.257 219 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.257 219 G C 0.063 174.967 174.900 0.006 0.000 0.983 219 G CA 0.450 45.562 45.100 0.021 0.000 0.676 219 G HN 1.039 nan 8.290 nan 0.000 0.528 220 R N -1.065 119.425 120.500 -0.016 0.000 2.744 220 R HA 0.682 5.015 4.340 -0.012 0.000 0.279 220 R C -0.338 175.909 176.300 -0.087 0.000 0.977 220 R CA -0.440 55.627 56.100 -0.054 0.000 0.906 220 R CB 0.743 30.990 30.300 -0.089 0.000 1.197 220 R HN 0.006 nan 8.270 nan 0.000 0.463 221 T N 3.454 117.927 114.554 -0.135 0.000 2.831 221 T HA -0.031 4.312 4.350 -0.012 0.000 0.291 221 T C 1.242 175.739 174.700 -0.338 0.000 0.981 221 T CA -0.177 61.784 62.100 -0.232 0.000 1.174 221 T CB 0.481 69.067 68.868 -0.470 0.000 0.929 221 T HN 0.539 nan 8.240 nan 0.000 0.532 222 L N 3.483 124.483 121.223 -0.371 0.000 2.046 222 L HA 0.123 4.456 4.340 -0.012 0.000 0.208 222 L C 0.338 176.753 176.870 -0.759 0.000 1.077 222 L CA 1.845 56.311 54.840 -0.623 0.000 0.747 222 L CB -0.163 41.406 42.059 -0.816 0.000 0.896 222 L HN 0.642 nan 8.230 nan 0.000 0.432 223 F N 0.501 120.279 119.950 -0.287 0.000 2.622 223 F HA 0.386 4.905 4.527 -0.012 0.000 0.338 223 F C -2.099 173.379 175.800 -0.537 0.000 1.334 223 F CA -2.365 55.474 58.000 -0.269 0.000 1.179 223 F CB 0.251 39.202 39.000 -0.082 0.000 1.471 223 F HN -0.011 nan 8.300 nan 0.000 0.576 224 P HA 0.132 nan 4.420 nan 0.000 0.226 224 P C 0.654 177.676 177.300 -0.462 0.000 1.783 224 P CA 0.292 62.653 63.100 -1.232 0.000 0.980 224 P CB 0.224 31.344 31.700 -0.967 0.000 1.967 225 G N 0.974 109.711 108.800 -0.105 0.000 2.483 225 G HA2 0.226 4.178 3.960 -0.012 0.000 0.248 225 G HA3 0.226 4.178 3.960 -0.012 0.000 0.248 225 G C 1.147 176.240 174.900 0.321 0.000 1.248 225 G CA -0.171 45.016 45.100 0.146 0.000 0.838 225 G HN 0.292 nan 8.290 nan 0.000 0.566 226 T N -1.923 112.753 114.554 0.205 0.000 3.054 226 T HA 0.160 4.503 4.350 -0.012 0.000 0.259 226 T C 0.445 175.248 174.700 0.172 0.000 1.092 226 T CA 0.947 63.165 62.100 0.197 0.000 1.121 226 T CB -0.135 68.806 68.868 0.122 0.000 0.912 226 T HN 0.721 nan 8.240 nan 0.000 0.489 227 D N -1.837 118.665 120.400 0.170 0.000 2.692 227 D HA 0.199 4.832 4.640 -0.012 0.000 0.303 227 D C 0.434 176.863 176.300 0.215 0.000 1.278 227 D CA -0.920 53.177 54.000 0.161 0.000 0.852 227 D CB 0.035 40.895 40.800 0.099 0.000 1.375 227 D HN 0.002 nan 8.370 nan 0.000 0.453 228 H N -0.829 118.274 119.070 0.055 0.000 2.422 228 H HA -0.072 4.477 4.556 -0.012 0.000 0.298 228 H C 1.262 176.609 175.328 0.030 0.000 1.098 228 H CA 0.997 57.071 56.048 0.043 0.000 1.315 228 H CB 0.325 30.099 29.762 0.021 0.000 1.382 228 H HN 0.275 nan 8.280 nan 0.000 0.523 229 I N 0.411 121.070 120.570 0.148 0.000 2.333 229 I HA -0.181 3.982 4.170 -0.012 0.000 0.246 229 I C 2.217 178.372 176.117 0.063 0.000 1.106 229 I CA 1.026 62.373 61.300 0.077 0.000 1.411 229 I CB -0.969 37.062 38.000 0.053 0.000 1.082 229 I HN 0.230 nan 8.210 nan 0.000 0.420 230 D N 0.706 121.152 120.400 0.076 0.000 2.123 230 D HA -0.281 4.352 4.640 -0.012 0.000 0.196 230 D C 2.192 178.525 176.300 0.055 0.000 0.992 230 D CA 1.536 55.576 54.000 0.066 0.000 0.833 230 D CB 0.084 40.931 40.800 0.077 0.000 0.954 230 D HN 0.251 nan 8.370 nan 0.000 0.455 231 Q N -0.239 119.603 119.800 0.070 0.000 2.061 231 Q HA -0.121 4.211 4.340 -0.012 0.000 0.204 231 Q C 2.195 178.164 176.000 -0.051 0.000 0.984 231 Q CA 1.488 57.315 55.803 0.040 0.000 0.846 231 Q CB -0.342 28.435 28.738 0.065 0.000 0.902 231 Q HN 0.409 nan 8.270 nan 0.000 0.421 232 L N 0.005 121.196 121.223 -0.053 0.000 2.141 232 L HA -0.149 4.184 4.340 -0.012 0.000 0.209 232 L C 2.385 179.232 176.870 -0.039 0.000 1.094 232 L CA 1.225 56.018 54.840 -0.079 0.000 0.763 232 L CB -0.303 41.731 42.059 -0.042 0.000 0.908 232 L HN 0.180 nan 8.230 nan 0.000 0.437 233 K N 0.038 120.442 120.400 0.006 0.000 2.097 233 K HA -0.142 4.170 4.320 -0.012 0.000 0.206 233 K C 2.082 178.691 176.600 0.015 0.000 1.049 233 K CA 1.151 57.452 56.287 0.024 0.000 0.933 233 K CB -0.201 32.323 32.500 0.040 0.000 0.717 233 K HN 0.281 nan 8.250 nan 0.000 0.442 234 L N 0.765 121.996 121.223 0.014 0.000 2.046 234 L HA -0.177 4.156 4.340 -0.012 0.000 0.208 234 L C 2.372 179.270 176.870 0.047 0.000 1.077 234 L CA 1.062 55.946 54.840 0.074 0.000 0.747 234 L CB -0.417 41.731 42.059 0.149 0.000 0.896 234 L HN 0.151 nan 8.230 nan 0.000 0.432 235 I N -0.283 120.146 120.570 -0.235 0.000 2.179 235 I HA -0.324 3.839 4.170 -0.012 0.000 0.242 235 I C 2.437 178.526 176.117 -0.046 0.000 1.088 235 I CA 1.394 62.441 61.300 -0.421 0.000 1.357 235 I CB -0.225 37.489 38.000 -0.477 0.000 1.051 235 I HN 0.216 nan 8.210 nan 0.000 0.409 236 L N 0.129 121.342 121.223 -0.018 0.000 2.083 236 L HA -0.214 4.119 4.340 -0.012 0.000 0.209 236 L C 2.744 179.653 176.870 0.064 0.000 1.083 236 L CA 1.221 56.084 54.840 0.038 0.000 0.752 236 L CB -0.609 41.469 42.059 0.031 0.000 0.899 236 L HN 0.263 nan 8.230 nan 0.000 0.433 237 R N 0.300 120.835 120.500 0.059 0.000 2.081 237 R HA -0.218 4.115 4.340 -0.012 0.000 0.235 237 R C 2.300 178.646 176.300 0.077 0.000 1.131 237 R CA 1.495 57.630 56.100 0.058 0.000 0.960 237 R CB -0.158 30.167 30.300 0.043 0.000 0.856 237 R HN 0.198 nan 8.270 nan 0.000 0.436 238 L N 0.247 121.544 121.223 0.123 0.000 2.044 238 L HA -0.071 4.262 4.340 -0.012 0.000 0.205 238 L C 2.077 179.082 176.870 0.225 0.000 1.075 238 L CA 1.582 56.497 54.840 0.124 0.000 0.747 238 L CB -0.054 42.106 42.059 0.169 0.000 0.903 238 L HN 0.183 nan 8.230 nan 0.000 0.435 239 V N -2.672 117.396 119.914 0.256 0.000 3.354 239 V HA 0.546 4.658 4.120 -0.012 0.000 0.258 239 V C 1.049 177.255 176.094 0.186 0.000 1.159 239 V CA 0.226 62.704 62.300 0.297 0.000 1.125 239 V CB -1.146 30.875 31.823 0.330 0.000 0.774 239 V HN 0.659 nan 8.190 nan 0.000 0.464 240 G N 1.091 109.971 108.800 0.134 0.000 2.730 240 G HA2 -0.057 3.895 3.960 -0.012 0.000 0.686 240 G HA3 -0.057 3.895 3.960 -0.012 0.000 0.686 240 G C -0.211 174.732 174.900 0.071 0.000 1.343 240 G CA -0.272 44.882 45.100 0.089 0.000 0.826 240 G HN 1.339 nan 8.290 nan 0.000 0.582 241 T N 0.064 114.648 114.554 0.049 0.000 2.898 241 T HA 0.562 4.905 4.350 -0.012 0.000 0.301 241 T C -1.998 172.727 174.700 0.041 0.000 1.049 241 T CA -0.613 61.510 62.100 0.037 0.000 1.095 241 T CB 1.017 69.895 68.868 0.017 0.000 0.976 241 T HN 0.575 nan 8.240 nan 0.000 0.539 242 P HA 0.250 nan 4.420 nan 0.000 0.264 242 P C 0.561 177.883 177.300 0.036 0.000 1.183 242 P CA 0.072 63.199 63.100 0.045 0.000 0.763 242 P CB 0.012 31.747 31.700 0.058 0.000 0.807 243 G N 1.686 110.508 108.800 0.036 0.000 2.537 243 G HA2 0.355 4.308 3.960 -0.012 0.000 0.273 243 G HA3 0.355 4.308 3.960 -0.012 0.000 0.273 243 G C 1.161 176.078 174.900 0.028 0.000 1.189 243 G CA -0.062 45.055 45.100 0.029 0.000 0.881 243 G HN 0.501 nan 8.290 nan 0.000 0.535 244 A N -0.074 122.759 122.820 0.022 0.000 1.986 244 A HA -0.135 4.178 4.320 -0.012 0.000 0.220 244 A C 2.025 179.624 177.584 0.025 0.000 1.171 244 A CA 2.211 54.261 52.037 0.022 0.000 0.640 244 A CB -0.487 18.522 19.000 0.016 0.000 0.811 244 A HN 0.787 nan 8.150 nan 0.000 0.451 245 E N -0.949 119.266 120.200 0.024 0.000 2.077 245 E HA -0.185 4.157 4.350 -0.012 0.000 0.193 245 E C 1.878 178.498 176.600 0.033 0.000 0.989 245 E CA 1.306 57.721 56.400 0.025 0.000 0.800 245 E CB -0.148 29.564 29.700 0.020 0.000 0.746 245 E HN 0.527 nan 8.360 nan 0.000 0.452 246 L N 0.543 121.789 121.223 0.038 0.000 2.109 246 L HA -0.047 4.286 4.340 -0.012 0.000 0.207 246 L C 1.997 178.915 176.870 0.079 0.000 1.086 246 L CA 1.246 56.118 54.840 0.053 0.000 0.760 246 L CB -0.282 41.805 42.059 0.047 0.000 0.910 246 L HN 0.175 nan 8.230 nan 0.000 0.437 247 L N -0.448 120.814 121.223 0.065 0.000 2.127 247 L HA -0.245 4.088 4.340 -0.012 0.000 0.211 247 L C 2.448 179.352 176.870 0.057 0.000 1.089 247 L CA 1.373 56.252 54.840 0.065 0.000 0.757 247 L CB -0.371 41.714 42.059 0.043 0.000 0.899 247 L HN 0.266 nan 8.230 nan 0.000 0.434 248 K N -0.317 120.111 120.400 0.046 0.000 2.360 248 K HA -0.161 4.151 4.320 -0.012 0.000 0.201 248 K C 1.479 178.107 176.600 0.047 0.000 1.046 248 K CA 0.985 57.294 56.287 0.037 0.000 0.945 248 K CB 0.056 32.573 32.500 0.028 0.000 0.750 248 K HN 0.284 nan 8.250 nan 0.000 0.464 249 K N 0.336 120.781 120.400 0.075 0.000 2.372 249 K HA 0.190 4.503 4.320 -0.012 0.000 0.200 249 K C -0.086 176.606 176.600 0.155 0.000 1.022 249 K CA 0.030 56.378 56.287 0.101 0.000 1.125 249 K CB 0.597 33.160 32.500 0.106 0.000 0.855 249 K HN 0.063 nan 8.250 nan 0.000 0.524 250 I N 2.052 122.697 120.570 0.124 0.000 2.306 250 I HA -0.008 4.154 4.170 -0.012 0.000 0.288 250 I C 1.272 177.379 176.117 -0.017 0.000 1.036 250 I CA -0.193 61.154 61.300 0.078 0.000 1.221 250 I CB 1.496 39.551 38.000 0.092 0.000 1.385 250 I HN 0.052 nan 8.210 nan 0.000 0.472 251 S N 2.380 118.039 115.700 -0.069 0.000 2.496 251 S HA -0.037 4.425 4.470 -0.012 0.000 0.224 251 S C 1.064 175.601 174.600 -0.104 0.000 0.996 251 S CA -0.187 57.968 58.200 -0.075 0.000 0.927 251 S CB 0.065 63.218 63.200 -0.079 0.000 0.774 251 S HN 0.570 nan 8.310 nan 0.000 0.524 252 S N 1.274 116.874 115.700 -0.166 0.000 2.455 252 S HA 0.214 4.677 4.470 -0.012 0.000 0.278 252 S C 0.853 175.400 174.600 -0.089 0.000 1.216 252 S CA -0.546 57.560 58.200 -0.156 0.000 1.055 252 S CB 0.623 63.678 63.200 -0.242 0.000 0.939 252 S HN 0.502 nan 8.310 nan 0.000 0.494 253 E N 2.906 123.069 120.200 -0.061 0.000 2.047 253 E HA -0.111 4.232 4.350 -0.012 0.000 0.191 253 E C 2.131 178.721 176.600 -0.017 0.000 0.987 253 E CA 1.525 57.906 56.400 -0.032 0.000 0.799 253 E CB -0.078 29.607 29.700 -0.025 0.000 0.752 253 E HN 0.864 nan 8.360 nan 0.000 0.449 254 S N 1.303 116.989 115.700 -0.022 0.000 2.399 254 S HA -0.113 4.350 4.470 -0.012 0.000 0.231 254 S C 2.223 176.842 174.600 0.032 0.000 1.022 254 S CA 0.803 59.005 58.200 0.003 0.000 0.983 254 S CB -0.250 62.941 63.200 -0.014 0.000 0.803 254 S HN 0.311 nan 8.310 nan 0.000 0.480 255 A N 2.401 125.217 122.820 -0.007 0.000 1.877 255 A HA -0.056 4.257 4.320 -0.012 0.000 0.216 255 A C 2.311 179.941 177.584 0.077 0.000 1.186 255 A CA 1.402 53.454 52.037 0.025 0.000 0.620 255 A CB -0.673 18.280 19.000 -0.079 0.000 0.822 255 A HN 0.437 nan 8.150 nan 0.000 0.443 256 R N -0.492 120.026 120.500 0.031 0.000 2.091 256 R HA -0.165 4.168 4.340 -0.012 0.000 0.238 256 R C 1.862 178.184 176.300 0.038 0.000 1.136 256 R CA 1.732 57.852 56.100 0.034 0.000 0.959 256 R CB -0.289 30.018 30.300 0.012 0.000 0.856 256 R HN 0.552 nan 8.270 nan 0.000 0.437 257 N N -0.325 118.403 118.700 0.047 0.000 2.142 257 N HA -0.196 4.537 4.740 -0.012 0.000 0.186 257 N C 1.466 177.006 175.510 0.051 0.000 1.023 257 N CA 1.102 54.176 53.050 0.041 0.000 0.852 257 N CB -0.516 37.999 38.487 0.046 0.000 0.998 257 N HN 0.277 nan 8.380 nan 0.000 0.424 258 Y N 1.546 121.844 120.300 -0.004 0.000 2.163 258 Y HA -0.006 4.537 4.550 -0.012 0.000 0.288 258 Y C 2.174 178.080 175.900 0.009 0.000 1.136 258 Y CA 1.224 59.325 58.100 0.002 0.000 1.147 258 Y CB -0.437 38.024 38.460 0.001 0.000 0.987 258 Y HN -0.053 nan 8.280 nan 0.000 0.509 259 I N 0.143 120.694 120.570 -0.032 0.000 2.264 259 I HA -0.362 3.800 4.170 -0.012 0.000 0.248 259 I C 2.296 178.337 176.117 -0.127 0.000 1.111 259 I CA 1.626 62.880 61.300 -0.076 0.000 1.382 259 I CB -0.425 37.609 38.000 0.057 0.000 1.060 259 I HN 0.348 nan 8.210 nan 0.000 0.418 260 Q N 0.058 119.804 119.800 -0.090 0.000 2.167 260 Q HA -0.166 4.166 4.340 -0.012 0.000 0.202 260 Q C 2.300 178.232 176.000 -0.113 0.000 0.970 260 Q CA 1.755 57.514 55.803 -0.074 0.000 0.855 260 Q CB -0.123 28.592 28.738 -0.039 0.000 0.911 260 Q HN 0.582 nan 8.270 nan 0.000 0.438 261 S N -0.199 115.392 115.700 -0.182 0.000 2.507 261 S HA -0.018 4.445 4.470 -0.012 0.000 0.235 261 S C 0.763 175.237 174.600 -0.209 0.000 0.988 261 S CA 0.026 58.112 58.200 -0.190 0.000 0.944 261 S CB -0.222 62.849 63.200 -0.214 0.000 0.762 261 S HN 0.164 nan 8.310 nan 0.000 0.526 262 L N 2.301 123.379 121.223 -0.240 0.000 2.395 262 L HA 0.256 4.588 4.340 -0.012 0.000 0.269 262 L C 0.296 177.109 176.870 -0.095 0.000 1.133 262 L CA -0.580 54.148 54.840 -0.188 0.000 0.812 262 L CB 0.544 42.495 42.059 -0.180 0.000 1.125 262 L HN 0.074 nan 8.230 nan 0.000 0.452 263 T N 2.470 116.985 114.554 -0.064 0.000 2.829 263 T HA 0.000 4.343 4.350 -0.012 0.000 0.293 263 T C 0.208 174.893 174.700 -0.025 0.000 0.970 263 T CA -0.168 61.911 62.100 -0.035 0.000 1.168 263 T CB 0.071 68.927 68.868 -0.020 0.000 0.911 263 T HN 0.457 nan 8.240 nan 0.000 0.535 264 Q N 3.218 123.007 119.800 -0.018 0.000 2.255 264 Q HA 0.178 4.511 4.340 -0.012 0.000 0.280 264 Q C -0.180 175.822 176.000 0.003 0.000 1.068 264 Q CA 0.418 56.217 55.803 -0.007 0.000 0.911 264 Q CB 0.230 28.966 28.738 -0.004 0.000 1.157 264 Q HN 0.600 nan 8.270 nan 0.000 0.380 265 M N 4.747 124.354 119.600 0.011 0.000 2.436 265 M HA 0.522 4.994 4.480 -0.012 0.000 0.331 265 M C -2.268 174.051 176.300 0.032 0.000 1.135 265 M CA -2.215 53.097 55.300 0.020 0.000 0.987 265 M CB 1.531 34.145 32.600 0.023 0.000 1.687 265 M HN 0.336 nan 8.290 nan 0.000 0.445 266 P HA 0.155 nan 4.420 nan 0.000 0.279 266 P C -1.293 176.046 177.300 0.066 0.000 1.252 266 P CA -0.601 62.525 63.100 0.043 0.000 0.811 266 P CB 0.749 32.470 31.700 0.035 0.000 1.035 267 K N 3.113 123.562 120.400 0.081 0.000 2.382 267 K HA 0.102 4.415 4.320 -0.012 0.000 0.286 267 K C 0.443 177.127 176.600 0.140 0.000 1.062 267 K CA -0.074 56.291 56.287 0.129 0.000 1.000 267 K CB -0.258 32.312 32.500 0.118 0.000 0.954 267 K HN 0.444 nan 8.250 nan 0.000 0.470 268 M N 3.189 122.880 119.600 0.153 0.000 2.233 268 M HA -0.152 4.320 4.480 -0.012 0.000 0.307 268 M C 0.865 177.294 176.300 0.215 0.000 1.026 268 M CA 0.797 56.172 55.300 0.125 0.000 1.109 268 M CB 0.123 32.748 32.600 0.042 0.000 1.463 268 M HN 0.593 nan 8.290 nan 0.000 0.436 269 N N 1.383 120.170 118.700 0.145 0.000 2.422 269 N HA 0.062 4.795 4.740 -0.012 0.000 0.264 269 N C -0.050 175.605 175.510 0.242 0.000 1.063 269 N CA -0.087 53.074 53.050 0.186 0.000 0.959 269 N CB 0.608 39.151 38.487 0.094 0.000 1.087 269 N HN 0.457 nan 8.380 nan 0.000 0.483 270 F N 2.888 122.858 119.950 0.033 0.000 2.234 270 F HA 0.012 4.531 4.527 -0.012 0.000 0.299 270 F C 2.420 178.280 175.800 0.101 0.000 1.087 270 F CA 0.812 58.867 58.000 0.091 0.000 1.340 270 F CB -0.882 38.246 39.000 0.212 0.000 1.031 270 F HN 0.705 nan 8.300 nan 0.000 0.500 271 A N 0.251 123.222 122.820 0.251 0.000 1.997 271 A HA -0.285 4.027 4.320 -0.012 0.000 0.221 271 A C 1.900 179.511 177.584 0.046 0.000 1.172 271 A CA 2.356 54.477 52.037 0.139 0.000 0.645 271 A CB -1.110 17.945 19.000 0.092 0.000 0.813 271 A HN 0.512 nan 8.150 nan 0.000 0.454 272 N N -1.239 117.455 118.700 -0.010 0.000 2.422 272 N HA 0.096 4.828 4.740 -0.012 0.000 0.181 272 N C 1.129 176.523 175.510 -0.193 0.000 1.080 272 N CA 0.675 53.680 53.050 -0.076 0.000 0.893 272 N CB 0.342 38.797 38.487 -0.055 0.000 0.973 272 N HN 0.278 nan 8.380 nan 0.000 0.456 273 V N -0.348 119.346 119.914 -0.366 0.000 2.685 273 V HA 0.069 4.181 4.120 -0.012 0.000 0.244 273 V C -0.212 175.412 176.094 -0.783 0.000 1.054 273 V CA 0.971 62.846 62.300 -0.708 0.000 1.076 273 V CB -0.109 31.000 31.823 -1.189 0.000 0.725 273 V HN 0.153 nan 8.190 nan 0.000 0.467 274 F N 0.309 120.193 119.950 -0.110 0.000 2.434 274 F HA 0.512 5.032 4.527 -0.012 0.000 0.316 274 F C 0.101 175.870 175.800 -0.052 0.000 1.222 274 F CA -1.094 56.851 58.000 -0.091 0.000 1.207 274 F CB -0.390 38.556 39.000 -0.090 0.000 1.466 274 F HN -0.087 nan 8.300 nan 0.000 0.545 275 I N 1.481 122.068 120.570 0.027 0.000 2.598 275 I HA 0.258 4.421 4.170 -0.012 0.000 0.284 275 I C 1.379 177.522 176.117 0.044 0.000 1.140 275 I CA 1.100 62.414 61.300 0.023 0.000 1.420 275 I CB 0.192 38.184 38.000 -0.014 0.000 1.387 275 I HN 0.761 nan 8.210 nan 0.000 0.553 276 G N 4.156 112.982 108.800 0.045 0.000 2.225 276 G HA2 -0.238 3.714 3.960 -0.012 0.000 0.254 276 G HA3 -0.238 3.714 3.960 -0.012 0.000 0.254 276 G C 0.540 175.468 174.900 0.047 0.000 0.988 276 G CA -0.066 45.057 45.100 0.039 0.000 0.625 276 G HN 1.016 nan 8.290 nan 0.000 0.527 277 A N 0.215 123.071 122.820 0.061 0.000 2.507 277 A HA 0.451 4.763 4.320 -0.012 0.000 0.235 277 A C 0.852 178.453 177.584 0.029 0.000 1.070 277 A CA 0.650 52.712 52.037 0.042 0.000 0.768 277 A CB 0.091 19.106 19.000 0.024 0.000 1.011 277 A HN 1.035 nan 8.150 nan 0.000 0.502 278 N N 1.802 120.521 118.700 0.032 0.000 2.223 278 N HA -0.026 4.706 4.740 -0.012 0.000 0.271 278 N C -1.708 173.798 175.510 -0.006 0.000 1.315 278 N CA -1.060 52.016 53.050 0.044 0.000 0.835 278 N CB 0.585 39.154 38.487 0.136 0.000 1.066 278 N HN 0.215 nan 8.380 nan 0.000 0.486 279 P HA -0.136 nan 4.420 nan 0.000 0.217 279 P C 1.457 178.750 177.300 -0.011 0.000 1.148 279 P CA 1.092 64.196 63.100 0.007 0.000 0.828 279 P CB 0.233 31.946 31.700 0.020 0.000 0.783 280 L N -1.480 119.751 121.223 0.014 0.000 2.141 280 L HA -0.145 4.188 4.340 -0.012 0.000 0.209 280 L C 2.427 179.182 176.870 -0.191 0.000 1.094 280 L CA 1.421 56.297 54.840 0.061 0.000 0.763 280 L CB -1.065 41.111 42.059 0.195 0.000 0.908 280 L HN -0.023 nan 8.230 nan 0.000 0.437 281 A N -0.255 122.253 122.820 -0.520 0.000 1.898 281 A HA -0.120 4.192 4.320 -0.012 0.000 0.216 281 A C 2.325 179.591 177.584 -0.530 0.000 1.181 281 A CA 1.476 52.923 52.037 -0.984 0.000 0.620 281 A CB -0.727 17.744 19.000 -0.882 0.000 0.819 281 A HN 0.166 nan 8.150 nan 0.000 0.442 282 V N 0.597 120.340 119.914 -0.284 0.000 2.343 282 V HA -0.275 3.838 4.120 -0.012 0.000 0.247 282 V C 2.322 178.346 176.094 -0.118 0.000 1.051 282 V CA 2.536 64.757 62.300 -0.132 0.000 1.036 282 V CB -0.828 31.013 31.823 0.030 0.000 0.654 282 V HN 0.740 nan 8.190 nan 0.000 0.451 283 D N -0.323 120.011 120.400 -0.111 0.000 2.117 283 D HA -0.184 4.448 4.640 -0.012 0.000 0.197 283 D C 1.957 178.162 176.300 -0.160 0.000 0.987 283 D CA 1.228 55.190 54.000 -0.065 0.000 0.829 283 D CB -0.097 40.749 40.800 0.077 0.000 0.961 283 D HN 0.286 nan 8.370 nan 0.000 0.460 284 L N 0.213 121.212 121.223 -0.374 0.000 2.027 284 L HA -0.027 4.306 4.340 -0.012 0.000 0.206 284 L C 2.099 178.779 176.870 -0.317 0.000 1.074 284 L CA 1.433 55.940 54.840 -0.555 0.000 0.745 284 L CB -0.660 40.911 42.059 -0.814 0.000 0.898 284 L HN 0.183 nan 8.230 nan 0.000 0.433 285 L N -0.406 120.639 121.223 -0.297 0.000 2.021 285 L HA -0.287 4.046 4.340 -0.012 0.000 0.215 285 L C 2.548 179.364 176.870 -0.089 0.000 1.074 285 L CA 1.860 56.595 54.840 -0.175 0.000 0.760 285 L CB -0.783 41.147 42.059 -0.214 0.000 0.889 285 L HN 0.382 nan 8.230 nan 0.000 0.433 286 E N 0.033 120.084 120.200 -0.248 0.000 2.160 286 E HA -0.242 4.101 4.350 -0.012 0.000 0.195 286 E C 2.051 178.500 176.600 -0.252 0.000 0.991 286 E CA 1.132 57.224 56.400 -0.512 0.000 0.810 286 E CB -0.050 29.342 29.700 -0.512 0.000 0.742 286 E HN 0.498 nan 8.360 nan 0.000 0.466 287 K N -0.361 119.945 120.400 -0.156 0.000 2.365 287 K HA 0.083 4.396 4.320 -0.012 0.000 0.197 287 K C 1.861 178.441 176.600 -0.033 0.000 1.042 287 K CA 0.527 56.768 56.287 -0.076 0.000 0.987 287 K CB 0.221 32.691 32.500 -0.049 0.000 0.779 287 K HN 0.095 nan 8.250 nan 0.000 0.484 288 M N -0.028 119.544 119.600 -0.048 0.000 2.552 288 M HA 0.080 4.553 4.480 -0.012 0.000 0.264 288 M C 0.564 176.873 176.300 0.015 0.000 1.159 288 M CA 0.669 55.963 55.300 -0.011 0.000 1.176 288 M CB 0.517 33.079 32.600 -0.063 0.000 1.327 288 M HN -0.047 nan 8.290 nan 0.000 0.481 289 L N 1.973 123.179 121.223 -0.029 0.000 2.719 289 L HA 0.285 4.617 4.340 -0.012 0.000 0.236 289 L C -0.952 176.053 176.870 0.225 0.000 1.285 289 L CA -0.606 54.190 54.840 -0.075 0.000 1.222 289 L CB -0.294 41.731 42.059 -0.057 0.000 1.493 289 L HN -0.053 nan 8.230 nan 0.000 0.415 290 V N 0.646 120.746 119.914 0.310 0.000 2.513 290 V HA 0.159 4.271 4.120 -0.012 0.000 0.299 290 V C 0.929 177.214 176.094 0.319 0.000 1.035 290 V CA -0.620 61.835 62.300 0.258 0.000 0.889 290 V CB 2.663 34.563 31.823 0.127 0.000 0.988 290 V HN 0.332 nan 8.190 nan 0.000 0.440 291 L N 1.944 123.288 121.223 0.202 0.000 2.056 291 L HA 0.046 4.379 4.340 -0.012 0.000 0.207 291 L C 1.215 178.058 176.870 -0.044 0.000 1.078 291 L CA 1.666 56.542 54.840 0.060 0.000 0.749 291 L CB -0.311 41.768 42.059 0.034 0.000 0.901 291 L HN 0.823 nan 8.230 nan 0.000 0.433 292 D N -1.362 119.033 120.400 -0.007 0.000 2.338 292 D HA 0.006 4.638 4.640 -0.012 0.000 0.255 292 D C 1.404 177.682 176.300 -0.037 0.000 1.237 292 D CA 0.686 54.657 54.000 -0.048 0.000 0.883 292 D CB 1.192 41.985 40.800 -0.012 0.000 1.087 292 D HN 0.306 nan 8.370 nan 0.000 0.485 293 S N 2.823 118.463 115.700 -0.099 0.000 2.419 293 S HA -0.186 4.277 4.470 -0.012 0.000 0.233 293 S C 1.176 175.762 174.600 -0.024 0.000 1.016 293 S CA 0.730 58.893 58.200 -0.061 0.000 0.974 293 S CB 0.035 63.160 63.200 -0.125 0.000 0.786 293 S HN 0.466 nan 8.310 nan 0.000 0.492 294 D N 1.751 122.131 120.400 -0.033 0.000 2.263 294 D HA -0.008 4.625 4.640 -0.012 0.000 0.208 294 D C 1.653 177.957 176.300 0.007 0.000 0.971 294 D CA 0.931 54.924 54.000 -0.012 0.000 0.867 294 D CB -0.082 40.710 40.800 -0.013 0.000 0.929 294 D HN 0.585 nan 8.370 nan 0.000 0.492 295 K N 0.346 120.754 120.400 0.013 0.000 2.367 295 K HA 0.129 4.441 4.320 -0.012 0.000 0.194 295 K C 0.575 177.196 176.600 0.035 0.000 1.027 295 K CA -0.191 56.109 56.287 0.022 0.000 1.075 295 K CB 0.887 33.399 32.500 0.020 0.000 0.845 295 K HN 0.035 nan 8.250 nan 0.000 0.529 296 R N 1.430 121.960 120.500 0.050 0.000 2.623 296 R HA 0.115 4.448 4.340 -0.012 0.000 0.271 296 R C 0.478 176.812 176.300 0.056 0.000 1.043 296 R CA -0.148 55.993 56.100 0.068 0.000 1.083 296 R CB 0.488 30.851 30.300 0.105 0.000 0.974 296 R HN 0.092 nan 8.270 nan 0.000 0.436 297 I N 1.928 122.529 120.570 0.053 0.000 2.754 297 I HA -0.069 4.093 4.170 -0.012 0.000 0.285 297 I C 0.840 176.999 176.117 0.069 0.000 1.166 297 I CA 0.393 61.727 61.300 0.056 0.000 1.417 297 I CB 0.827 38.857 38.000 0.050 0.000 1.382 297 I HN 0.739 nan 8.210 nan 0.000 0.588 298 T N 3.710 118.307 114.554 0.073 0.000 2.847 298 T HA 0.429 4.771 4.350 -0.012 0.000 0.279 298 T C 1.104 175.855 174.700 0.085 0.000 0.984 298 T CA -0.174 61.980 62.100 0.090 0.000 0.988 298 T CB 1.561 70.480 68.868 0.084 0.000 1.040 298 T HN 0.719 nan 8.240 nan 0.000 0.528 299 A N 1.190 124.068 122.820 0.096 0.000 1.883 299 A HA 0.110 4.423 4.320 -0.012 0.000 0.217 299 A C 2.661 180.250 177.584 0.007 0.000 1.186 299 A CA 2.098 54.145 52.037 0.017 0.000 0.624 299 A CB -1.616 17.354 19.000 -0.050 0.000 0.822 299 A HN 1.279 nan 8.150 nan 0.000 0.444 300 A N -0.869 121.976 122.820 0.042 0.000 1.902 300 A HA -0.211 4.102 4.320 -0.012 0.000 0.217 300 A C 2.128 179.746 177.584 0.056 0.000 1.181 300 A CA 1.699 53.765 52.037 0.049 0.000 0.623 300 A CB -0.591 18.449 19.000 0.067 0.000 0.818 300 A HN 0.666 nan 8.150 nan 0.000 0.443 301 Q N -0.676 119.163 119.800 0.065 0.000 2.084 301 Q HA -0.080 4.253 4.340 -0.012 0.000 0.202 301 Q C 2.390 178.448 176.000 0.097 0.000 0.978 301 Q CA 1.371 57.219 55.803 0.075 0.000 0.844 301 Q CB -0.378 28.406 28.738 0.077 0.000 0.898 301 Q HN 0.684 nan 8.270 nan 0.000 0.426 302 A N 0.767 123.648 122.820 0.101 0.000 1.930 302 A HA -0.127 4.186 4.320 -0.012 0.000 0.217 302 A C 2.043 179.772 177.584 0.242 0.000 1.175 302 A CA 0.918 53.060 52.037 0.176 0.000 0.627 302 A CB -0.579 18.499 19.000 0.130 0.000 0.815 302 A HN 0.282 nan 8.150 nan 0.000 0.443 303 L N -0.853 120.403 121.223 0.055 0.000 2.131 303 L HA -0.184 4.148 4.340 -0.012 0.000 0.210 303 L C 2.742 179.500 176.870 -0.186 0.000 1.092 303 L CA 1.050 55.876 54.840 -0.022 0.000 0.759 303 L CB -0.332 41.708 42.059 -0.033 0.000 0.903 303 L HN 0.422 nan 8.230 nan 0.000 0.435 304 A N -2.243 120.438 122.820 -0.232 0.000 2.238 304 A HA -0.067 4.245 4.320 -0.012 0.000 0.208 304 A C 0.953 178.535 177.584 -0.003 0.000 1.177 304 A CA -0.072 51.757 52.037 -0.347 0.000 0.804 304 A CB -0.704 18.240 19.000 -0.093 0.000 0.823 304 A HN 0.329 nan 8.150 nan 0.000 0.482 305 H N 0.025 119.142 119.070 0.078 0.000 2.815 305 H HA 0.295 4.843 4.556 -0.012 0.000 0.350 305 H C 1.419 176.798 175.328 0.085 0.000 1.080 305 H CA 0.451 56.557 56.048 0.097 0.000 1.433 305 H CB 1.173 31.010 29.762 0.125 0.000 1.432 305 H HN 0.162 nan 8.280 nan 0.000 0.592 306 A N 5.179 127.853 122.820 -0.244 0.000 2.024 306 A HA -0.260 4.052 4.320 -0.012 0.000 0.220 306 A C 1.978 179.591 177.584 0.049 0.000 1.164 306 A CA 1.299 53.279 52.037 -0.095 0.000 0.643 306 A CB -0.909 17.975 19.000 -0.193 0.000 0.806 306 A HN 0.860 nan 8.150 nan 0.000 0.451 307 Y N -0.318 120.009 120.300 0.046 0.000 2.241 307 Y HA -0.215 4.328 4.550 -0.012 0.000 0.286 307 Y C 0.998 176.701 175.900 -0.328 0.000 1.166 307 Y CA 1.480 59.464 58.100 -0.194 0.000 1.203 307 Y CB -0.381 37.821 38.460 -0.430 0.000 0.977 307 Y HN 0.323 nan 8.280 nan 0.000 0.529 308 F N -0.928 119.123 119.950 0.168 0.000 2.645 308 F HA 0.380 4.900 4.527 -0.012 0.000 0.300 308 F C 1.991 177.821 175.800 0.049 0.000 1.115 308 F CA 0.116 58.173 58.000 0.095 0.000 1.355 308 F CB -0.960 38.195 39.000 0.258 0.000 1.026 308 F HN 0.059 nan 8.300 nan 0.000 0.536 309 A N 0.796 123.679 122.820 0.105 0.000 1.958 309 A HA -0.303 4.010 4.320 -0.012 0.000 0.221 309 A C 2.323 179.887 177.584 -0.034 0.000 1.178 309 A CA 2.268 54.344 52.037 0.066 0.000 0.642 309 A CB -0.720 18.286 19.000 0.010 0.000 0.816 309 A HN 0.600 nan 8.150 nan 0.000 0.453 310 Q N -2.816 116.870 119.800 -0.191 0.000 2.378 310 Q HA -0.089 4.243 4.340 -0.012 0.000 0.205 310 Q C 1.301 176.985 176.000 -0.526 0.000 0.954 310 Q CA 1.493 57.055 55.803 -0.402 0.000 0.901 310 Q CB -0.317 28.074 28.738 -0.578 0.000 0.981 310 Q HN 0.701 nan 8.270 nan 0.000 0.483 311 Y N -0.633 119.573 120.300 -0.156 0.000 2.535 311 Y HA 0.193 4.735 4.550 -0.012 0.000 0.266 311 Y C 0.474 176.129 175.900 -0.409 0.000 1.088 311 Y CA -0.547 57.315 58.100 -0.397 0.000 1.285 311 Y CB -0.021 37.974 38.460 -0.775 0.000 1.166 311 Y HN 0.241 nan 8.280 nan 0.000 0.525 312 H N 1.656 120.662 119.070 -0.106 0.000 2.929 312 H HA 0.253 4.801 4.556 -0.012 0.000 0.317 312 H C -1.022 174.366 175.328 0.100 0.000 1.031 312 H CA -0.027 56.086 56.048 0.108 0.000 1.466 312 H CB 0.351 30.247 29.762 0.222 0.000 1.482 312 H HN 0.029 nan 8.280 nan 0.000 0.561 313 D N 6.457 126.756 120.400 -0.168 0.000 2.386 313 D HA 0.179 4.811 4.640 -0.012 0.000 0.247 313 D C -2.188 173.986 176.300 -0.209 0.000 1.336 313 D CA -2.187 51.668 54.000 -0.241 0.000 0.976 313 D CB 1.684 42.456 40.800 -0.047 0.000 1.257 313 D HN 0.342 nan 8.370 nan 0.000 0.570 314 P HA -0.013 nan 4.420 nan 0.000 0.228 314 P C 0.234 177.544 177.300 0.016 0.000 1.151 314 P CA 0.679 63.748 63.100 -0.051 0.000 0.770 314 P CB 0.473 32.168 31.700 -0.008 0.000 0.786 315 D N -0.900 119.495 120.400 -0.009 0.000 2.328 315 D HA 0.004 4.637 4.640 -0.012 0.000 0.221 315 D C 0.302 176.618 176.300 0.026 0.000 1.072 315 D CA 0.606 54.614 54.000 0.014 0.000 0.850 315 D CB 0.033 40.833 40.800 0.001 0.000 0.922 315 D HN 0.176 nan 8.370 nan 0.000 0.516 316 D N 0.445 120.869 120.400 0.040 0.000 2.865 316 D HA 0.057 4.690 4.640 -0.012 0.000 0.347 316 D C -0.676 175.675 176.300 0.084 0.000 1.498 316 D CA -0.116 53.914 54.000 0.050 0.000 0.787 316 D CB 0.155 40.982 40.800 0.045 0.000 1.190 316 D HN -0.123 nan 8.370 nan 0.000 0.445 317 E N 1.648 121.910 120.200 0.104 0.000 3.374 317 E HA 0.240 4.582 4.350 -0.012 0.000 0.223 317 E C -2.389 174.303 176.600 0.154 0.000 1.210 317 E CA -1.581 54.900 56.400 0.135 0.000 0.987 317 E CB 1.452 31.243 29.700 0.153 0.000 1.322 317 E HN 0.252 nan 8.360 nan 0.000 0.404 318 P HA 0.090 nan 4.420 nan 0.000 0.274 318 P C -0.103 177.385 177.300 0.314 0.000 1.246 318 P CA -0.357 62.866 63.100 0.205 0.000 0.795 318 P CB 1.082 32.880 31.700 0.163 0.000 1.006 319 V N -2.914 117.152 119.914 0.253 0.000 3.113 319 V HA 0.938 5.051 4.120 -0.012 0.000 0.316 319 V C -0.401 175.763 176.094 0.116 0.000 1.125 319 V CA -1.352 61.052 62.300 0.174 0.000 1.026 319 V CB 1.177 33.045 31.823 0.074 0.000 1.080 319 V HN 0.751 nan 8.190 nan 0.000 0.444 320 A N 0.503 123.205 122.820 -0.196 0.000 2.311 320 A HA 0.697 5.010 4.320 -0.012 0.000 0.334 320 A C -0.398 177.154 177.584 -0.053 0.000 1.139 320 A CA -0.741 51.124 52.037 -0.286 0.000 0.830 320 A CB 0.567 19.049 19.000 -0.863 0.000 1.234 320 A HN 0.937 nan 8.150 nan 0.000 0.483 321 D N 1.392 121.811 120.400 0.031 0.000 2.399 321 D HA 0.267 4.900 4.640 -0.012 0.000 0.241 321 D C -2.359 174.068 176.300 0.212 0.000 1.133 321 D CA -0.503 53.569 54.000 0.120 0.000 0.890 321 D CB 0.100 40.989 40.800 0.149 0.000 1.201 321 D HN 0.151 nan 8.370 nan 0.000 0.432 322 P HA -0.101 nan 4.420 nan 0.000 0.261 322 P C -0.593 176.728 177.300 0.036 0.000 1.173 322 P CA 0.362 63.505 63.100 0.072 0.000 0.760 322 P CB -0.016 31.705 31.700 0.034 0.000 0.783 323 Y N 3.526 123.692 120.300 -0.222 0.000 2.327 323 Y HA 0.221 4.764 4.550 -0.011 0.000 0.336 323 Y C 0.296 176.075 175.900 -0.200 0.000 1.035 323 Y CA -0.937 56.883 58.100 -0.467 0.000 1.165 323 Y CB 0.394 38.474 38.460 -0.634 0.000 1.181 323 Y HN 0.261 nan 8.280 nan 0.000 0.494 324 D N 5.232 125.201 120.400 -0.718 0.000 2.342 324 D HA 0.043 4.675 4.640 -0.012 0.000 0.260 324 D C -0.246 175.629 176.300 -0.709 0.000 1.278 324 D CA 0.411 54.099 54.000 -0.520 0.000 0.910 324 D CB 0.837 41.455 40.800 -0.304 0.000 1.079 324 D HN 0.819 nan 8.370 nan 0.000 0.496 325 Q N 1.441 121.006 119.800 -0.392 0.000 2.220 325 Q HA 0.040 4.373 4.340 -0.012 0.000 0.205 325 Q C 1.651 177.614 176.000 -0.061 0.000 0.865 325 Q CA -0.177 55.502 55.803 -0.208 0.000 0.960 325 Q CB 0.510 29.220 28.738 -0.047 0.000 1.097 325 Q HN 0.502 nan 8.270 nan 0.000 0.493 326 S N -0.533 115.134 115.700 -0.055 0.000 2.428 326 S HA -0.083 4.380 4.470 -0.012 0.000 0.230 326 S C 1.421 176.074 174.600 0.088 0.000 1.014 326 S CA 0.394 58.603 58.200 0.015 0.000 0.957 326 S CB -0.172 63.031 63.200 0.005 0.000 0.784 326 S HN 0.222 nan 8.310 nan 0.000 0.499 327 S N 1.864 117.638 115.700 0.125 0.000 3.797 327 S HA 0.292 4.754 4.470 -0.012 0.000 0.187 327 S C 0.335 175.164 174.600 0.382 0.000 1.165 327 S CA -0.047 58.339 58.200 0.309 0.000 1.013 327 S CB -0.795 62.616 63.200 0.352 0.000 1.456 327 S HN 0.684 nan 8.310 nan 0.000 0.442 328 E N -0.547 119.842 120.200 0.315 0.000 1.187 328 E HA -0.117 4.225 4.350 -0.012 0.000 0.208 328 E C 0.907 177.582 176.600 0.126 0.000 1.023 328 E CA 0.780 57.279 56.400 0.165 0.000 0.949 328 E CB -0.965 28.791 29.700 0.094 0.000 4.811 328 E HN 0.622 nan 8.360 nan 0.000 0.630 329 S N 0.839 116.610 115.700 0.118 0.000 2.593 329 S HA 0.220 4.683 4.470 -0.012 0.000 0.217 329 S C 0.816 175.491 174.600 0.125 0.000 0.966 329 S CA -0.216 58.041 58.200 0.095 0.000 0.914 329 S CB -0.018 63.219 63.200 0.062 0.000 0.776 329 S HN 0.058 nan 8.310 nan 0.000 0.523 330 R N 1.547 122.167 120.500 0.200 0.000 2.459 330 R HA 0.389 4.721 4.340 -0.012 0.000 0.281 330 R C -1.210 175.258 176.300 0.280 0.000 1.050 330 R CA -0.377 55.837 56.100 0.191 0.000 1.055 330 R CB 0.388 30.772 30.300 0.139 0.000 1.045 330 R HN 0.240 nan 8.270 nan 0.000 0.495 331 D N 3.656 124.148 120.400 0.154 0.000 2.464 331 D HA 0.286 4.918 4.640 -0.012 0.000 0.243 331 D C -0.283 176.049 176.300 0.053 0.000 1.104 331 D CA -0.158 53.941 54.000 0.165 0.000 0.883 331 D CB 1.007 41.867 40.800 0.100 0.000 1.050 331 D HN 0.205 nan 8.370 nan 0.000 0.524 332 L N 0.570 121.812 121.223 0.032 0.000 2.286 332 L HA 0.543 4.875 4.340 -0.012 0.000 0.265 332 L C 0.402 177.208 176.870 -0.108 0.000 1.012 332 L CA -1.180 53.492 54.840 -0.279 0.000 0.818 332 L CB 1.406 42.888 42.059 -0.961 0.000 1.337 332 L HN -0.002 nan 8.230 nan 0.000 0.438 333 L N 0.966 122.092 121.223 -0.162 0.000 2.436 333 L HA 0.187 4.520 4.340 -0.012 0.000 0.265 333 L C 1.411 178.301 176.870 0.034 0.000 1.168 333 L CA -0.116 54.701 54.840 -0.038 0.000 0.815 333 L CB 0.875 42.896 42.059 -0.064 0.000 1.109 333 L HN 0.570 nan 8.230 nan 0.000 0.462 334 I N 0.696 121.340 120.570 0.124 0.000 2.145 334 I HA -0.329 3.834 4.170 -0.012 0.000 0.244 334 I C 1.580 177.760 176.117 0.106 0.000 1.075 334 I CA 1.445 62.858 61.300 0.189 0.000 1.332 334 I CB -0.183 37.895 38.000 0.130 0.000 1.033 334 I HN 0.770 nan 8.210 nan 0.000 0.410 335 D N 0.481 120.883 120.400 0.004 0.000 2.219 335 D HA -0.144 4.488 4.640 -0.012 0.000 0.205 335 D C 2.098 178.353 176.300 -0.075 0.000 0.970 335 D CA 0.959 54.928 54.000 -0.052 0.000 0.851 335 D CB -0.113 40.649 40.800 -0.064 0.000 0.943 335 D HN 0.447 nan 8.370 nan 0.000 0.488 336 E N -0.523 119.604 120.200 -0.122 0.000 2.046 336 E HA -0.130 4.212 4.350 -0.012 0.000 0.190 336 E C 2.080 178.552 176.600 -0.214 0.000 0.982 336 E CA 0.620 56.884 56.400 -0.227 0.000 0.800 336 E CB -0.192 29.286 29.700 -0.369 0.000 0.756 336 E HN 0.419 nan 8.360 nan 0.000 0.449 337 W N 1.560 122.816 121.300 -0.073 0.000 2.342 337 W HA -0.158 4.501 4.660 -0.003 0.000 0.297 337 W C 2.483 179.016 176.519 0.023 0.000 1.213 337 W CA 0.623 57.928 57.345 -0.066 0.000 1.251 337 W CB 0.031 29.520 29.460 0.047 0.000 1.136 337 W HN 0.011 nan 8.180 nan 0.000 0.526 338 K N 0.098 120.598 120.400 0.166 0.000 2.057 338 K HA -0.184 4.128 4.320 -0.012 0.000 0.206 338 K C 2.366 179.014 176.600 0.079 0.000 1.050 338 K CA 1.608 57.829 56.287 -0.110 0.000 0.935 338 K CB -0.428 31.780 32.500 -0.486 0.000 0.715 338 K HN -0.055 nan 8.250 nan 0.000 0.439 339 S N 0.393 116.110 115.700 0.028 0.000 2.383 339 S HA -0.039 4.423 4.470 -0.012 0.000 0.227 339 S C 1.839 176.501 174.600 0.103 0.000 1.026 339 S CA 0.844 59.074 58.200 0.049 0.000 0.981 339 S CB -0.167 63.020 63.200 -0.020 0.000 0.818 339 S HN 0.306 nan 8.310 nan 0.000 0.472 340 L N 0.723 121.972 121.223 0.044 0.000 2.093 340 L HA -0.079 4.254 4.340 -0.012 0.000 0.208 340 L C 2.694 179.745 176.870 0.302 0.000 1.085 340 L CA 1.436 56.295 54.840 0.032 0.000 0.755 340 L CB -0.848 40.998 42.059 -0.356 0.000 0.904 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 T N -1.539 113.266 114.554 0.417 0.000 2.737 341 T HA -0.224 4.118 4.350 -0.012 0.000 0.265 341 T C 1.697 176.621 174.700 0.372 0.000 1.038 341 T CA 1.143 63.595 62.100 0.587 0.000 1.144 341 T CB -0.376 68.974 68.868 0.803 0.000 0.866 341 T HN 0.232 nan 8.240 nan 0.000 0.434 342 Y N 2.612 122.939 120.300 0.045 0.000 2.114 342 Y HA -0.243 4.299 4.550 -0.014 0.000 0.282 342 Y C 2.091 177.910 175.900 -0.134 0.000 1.165 342 Y CA 1.566 59.425 58.100 -0.402 0.000 1.148 342 Y CB -0.584 37.534 38.460 -0.570 0.000 0.972 342 Y HN 0.173 nan 8.280 nan 0.000 0.504 343 D N -0.114 120.295 120.400 0.014 0.000 2.149 343 D HA -0.177 4.455 4.640 -0.012 0.000 0.198 343 D C 2.010 178.316 176.300 0.011 0.000 0.990 343 D CA 1.589 55.584 54.000 -0.009 0.000 0.839 343 D CB -0.162 40.690 40.800 0.087 0.000 0.948 343 D HN 0.513 nan 8.370 nan 0.000 0.460 344 E N 0.307 120.573 120.200 0.110 0.000 2.152 344 E HA -0.057 4.285 4.350 -0.012 0.000 0.192 344 E C 2.476 179.135 176.600 0.098 0.000 0.983 344 E CA 0.174 56.662 56.400 0.146 0.000 0.818 344 E CB -0.038 29.794 29.700 0.220 0.000 0.758 344 E HN 0.174 nan 8.360 nan 0.000 0.467 345 V N 2.028 121.953 119.914 0.018 0.000 2.295 345 V HA -0.250 3.863 4.120 -0.012 0.000 0.246 345 V C 2.376 178.453 176.094 -0.028 0.000 1.049 345 V CA 1.306 63.595 62.300 -0.019 0.000 1.024 345 V CB -0.421 31.344 31.823 -0.097 0.000 0.648 345 V HN 0.198 nan 8.190 nan 0.000 0.447 346 I N 1.355 121.808 120.570 -0.194 0.000 2.286 346 I HA -0.149 4.014 4.170 -0.012 0.000 0.248 346 I C 2.502 178.612 176.117 -0.012 0.000 1.115 346 I CA 2.202 63.407 61.300 -0.159 0.000 1.392 346 I CB -1.450 36.371 38.000 -0.298 0.000 1.065 346 I HN 0.551 nan 8.210 nan 0.000 0.418 347 S N -0.058 115.654 115.700 0.021 0.000 2.603 347 S HA -0.018 4.445 4.470 -0.012 0.000 0.220 347 S C 0.758 175.417 174.600 0.098 0.000 0.967 347 S CA -0.448 57.783 58.200 0.052 0.000 0.920 347 S CB -0.964 62.268 63.200 0.052 0.000 0.773 347 S HN 0.209 nan 8.310 nan 0.000 0.529 348 F N 3.234 123.192 119.950 0.013 0.000 2.608 348 F HA 0.369 4.888 4.527 -0.013 0.000 0.380 348 F C -0.354 175.465 175.800 0.032 0.000 1.083 348 F CA -0.428 57.592 58.000 0.033 0.000 1.266 348 F CB 0.595 39.623 39.000 0.048 0.000 1.076 348 F HN -0.041 nan 8.300 nan 0.000 0.574 349 V N 8.033 127.443 119.914 -0.841 0.000 2.409 349 V HA 0.362 4.474 4.120 -0.012 0.000 0.291 349 V C -2.064 173.391 176.094 -1.065 0.000 1.020 349 V CA -1.817 60.084 62.300 -0.665 0.000 0.848 349 V CB 1.188 32.810 31.823 -0.335 0.000 0.990 349 V HN 0.663 nan 8.190 nan 0.000 0.430 350 P HA 0.287 nan 4.420 nan 0.000 0.272 350 P C -2.635 174.557 177.300 -0.180 0.000 1.230 350 P CA -1.568 61.351 63.100 -0.303 0.000 0.788 350 P CB -0.271 31.469 31.700 0.066 0.000 0.949 351 P HA 0.152 nan 4.420 nan 0.000 0.267 351 P C -2.211 175.075 177.300 -0.024 0.000 1.205 351 P CA -0.869 62.213 63.100 -0.030 0.000 0.765 351 P CB -0.798 30.921 31.700 0.030 0.000 0.828 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 352 P CB 0.000 31.684 31.700 -0.027 0.000 0.726