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 3gc8_1_B DATA FIRST_RESID 4 DATA SEQUENCE PRAGFYRQEL NKTVWEVPQR LQGLRPVGSG AYGSVCSAYD ARLRQKVAVK DATA SEQUENCE KLSRPFQSLI HARRTYRELR LLKHLKHENV IGLLDVFTPA TSIEDFSEVY DATA SEQUENCE LVTTLMGADL NNIVKCQALS DEHVQFLVYQ LLRGLKYIHS AGIIHRDLKP DATA SEQUENCE SNVAVNEDSE LRILDFGLAR QADEEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLQGKALF PGSDYIDQLK RIMEVVGTPS PEVLAKISSE DATA SEQUENCE HARTYIQSLP PMPQKDLSSI FRGANPLAID LLGRMLVLDS DQRVSAAEAL DATA SEQUENCE AHAYFSQYHD PEDEPEAEPY DESVEAKERT LEEWKELTYQ EVLSFK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.336 177.300 0.061 0.000 1.155 4 P CA 0.000 63.138 63.100 0.063 0.000 0.800 4 P CB 0.000 31.724 31.700 0.041 0.000 0.726 5 R N 0.369 120.876 120.500 0.011 0.000 1.709 5 R HA 0.185 4.529 4.340 0.006 0.000 0.388 5 R C -0.721 175.608 176.300 0.049 0.000 1.255 5 R CA 0.865 56.929 56.100 -0.060 0.000 1.080 5 R CB -1.678 28.464 30.300 -0.263 0.000 3.200 5 R HN 0.747 nan 8.270 nan 0.000 0.488 6 A N 4.225 127.081 122.820 0.060 0.000 2.492 6 A HA 0.488 4.812 4.320 0.006 0.000 0.254 6 A C 1.759 179.480 177.584 0.228 0.000 1.091 6 A CA 0.839 52.949 52.037 0.121 0.000 0.768 6 A CB -0.081 18.965 19.000 0.077 0.000 1.028 6 A HN 2.331 nan 8.150 nan 0.000 0.498 7 G N 0.755 109.689 108.800 0.224 0.000 2.143 7 G HA2 -0.203 3.760 3.960 0.006 0.000 0.249 7 G HA3 -0.203 3.760 3.960 0.006 0.000 0.249 7 G C -0.191 174.866 174.900 0.262 0.000 0.981 7 G CA 0.420 45.649 45.100 0.214 0.000 0.665 7 G HN 0.665 nan 8.290 nan 0.000 0.528 8 F N -0.041 119.942 119.950 0.055 0.000 2.556 8 F HA 0.783 5.314 4.527 0.006 0.000 0.327 8 F C 0.265 176.157 175.800 0.154 0.000 1.059 8 F CA -1.627 56.405 58.000 0.053 0.000 0.953 8 F CB 1.603 40.600 39.000 -0.004 0.000 1.227 8 F HN 0.276 nan 8.300 nan 0.000 0.478 9 Y N -0.639 119.740 120.300 0.133 0.000 2.524 9 Y HA 0.774 5.328 4.550 0.006 0.000 0.347 9 Y C -0.917 175.062 175.900 0.132 0.000 1.005 9 Y CA -1.490 56.672 58.100 0.104 0.000 1.025 9 Y CB 1.318 39.804 38.460 0.043 0.000 1.275 9 Y HN 0.485 nan 8.280 nan 0.000 0.460 10 R N 2.476 123.084 120.500 0.179 0.000 2.486 10 R HA 0.510 4.853 4.340 0.006 0.000 0.286 10 R C -1.056 175.339 176.300 0.158 0.000 0.999 10 R CA -0.864 55.309 56.100 0.122 0.000 0.993 10 R CB 1.814 32.196 30.300 0.136 0.000 1.084 10 R HN 0.892 nan 8.270 nan 0.000 0.487 11 Q N 0.821 120.707 119.800 0.145 0.000 2.482 11 Q HA 0.147 4.490 4.340 0.006 0.000 0.286 11 Q C -1.741 174.357 176.000 0.163 0.000 1.007 11 Q CA -0.694 55.200 55.803 0.151 0.000 0.801 11 Q CB 2.443 31.253 28.738 0.120 0.000 1.455 11 Q HN 0.388 nan 8.270 nan 0.000 0.398 12 E N 2.567 122.837 120.200 0.117 0.000 2.073 12 E HA 0.469 4.822 4.350 0.006 0.000 0.269 12 E C -1.828 174.809 176.600 0.062 0.000 0.917 12 E CA -0.141 56.327 56.400 0.113 0.000 0.757 12 E CB 0.433 30.183 29.700 0.085 0.000 1.111 12 E HN 0.424 nan 8.360 nan 0.000 0.410 13 L N 4.395 125.668 121.223 0.083 0.000 2.406 13 L HA 0.480 4.824 4.340 0.006 0.000 0.272 13 L C -0.264 176.674 176.870 0.112 0.000 0.980 13 L CA -1.052 53.768 54.840 -0.034 0.000 0.831 13 L CB 1.735 43.547 42.059 -0.412 0.000 1.253 13 L HN 0.514 nan 8.230 nan 0.000 0.406 14 N N 3.987 122.731 118.700 0.074 0.000 2.714 14 N HA -0.225 4.519 4.740 0.006 0.000 0.253 14 N C 0.472 176.054 175.510 0.120 0.000 1.024 14 N CA 1.143 54.255 53.050 0.103 0.000 0.726 14 N CB -0.611 37.956 38.487 0.135 0.000 0.908 14 N HN 0.879 nan 8.380 nan 0.000 0.542 15 K N -3.747 116.710 120.400 0.095 0.000 3.495 15 K HA -0.273 4.050 4.320 0.006 0.000 0.288 15 K C 0.597 177.257 176.600 0.100 0.000 0.908 15 K CA 2.295 58.631 56.287 0.082 0.000 1.231 15 K CB -1.422 31.113 32.500 0.058 0.000 1.399 15 K HN 0.709 nan 8.250 nan 0.000 0.465 16 T N -1.006 113.639 114.554 0.151 0.000 2.927 16 T HA 0.581 4.934 4.350 0.006 0.000 0.281 16 T C 0.311 175.162 174.700 0.251 0.000 0.998 16 T CA -0.962 61.227 62.100 0.149 0.000 1.019 16 T CB 2.193 71.110 68.868 0.080 0.000 1.061 16 T HN -0.022 nan 8.240 nan 0.000 0.518 17 V N 1.649 121.670 119.914 0.179 0.000 2.383 17 V HA 0.290 4.414 4.120 0.006 0.000 0.275 17 V C -0.827 175.424 176.094 0.262 0.000 1.036 17 V CA -0.860 61.575 62.300 0.224 0.000 0.889 17 V CB 0.259 32.163 31.823 0.135 0.000 0.985 17 V HN 0.835 nan 8.190 nan 0.000 0.459 18 W N 2.946 124.303 121.300 0.095 0.000 2.335 18 W HA 0.486 5.149 4.660 0.006 0.000 0.307 18 W C 0.455 176.993 176.519 0.033 0.000 1.117 18 W CA -0.571 56.856 57.345 0.137 0.000 1.228 18 W CB 0.799 30.317 29.460 0.097 0.000 1.240 18 W HN 0.495 nan 8.180 nan 0.000 0.468 19 E N 3.641 123.971 120.200 0.216 0.000 2.102 19 E HA 0.401 4.755 4.350 0.006 0.000 0.263 19 E C -0.968 175.641 176.600 0.016 0.000 0.894 19 E CA -0.393 56.076 56.400 0.115 0.000 0.746 19 E CB 1.021 30.840 29.700 0.198 0.000 1.129 19 E HN 0.392 nan 8.360 nan 0.000 0.416 20 V N 1.723 121.501 119.914 -0.228 0.000 3.074 20 V HA 0.733 4.856 4.120 0.006 0.000 0.314 20 V C -2.754 172.757 176.094 -0.972 0.000 1.117 20 V CA -2.531 59.458 62.300 -0.519 0.000 1.014 20 V CB 1.883 33.511 31.823 -0.326 0.000 1.057 20 V HN 0.442 nan 8.190 nan 0.000 0.438 21 P HA 0.208 nan 4.420 nan 0.000 0.274 21 P C -0.079 176.971 177.300 -0.417 0.000 1.237 21 P CA 0.041 62.352 63.100 -1.315 0.000 0.793 21 P CB 1.269 32.187 31.700 -1.302 0.000 0.977 22 Q N 1.874 121.569 119.800 -0.175 0.000 2.234 22 Q HA -0.209 4.135 4.340 0.006 0.000 0.206 22 Q C 2.389 178.366 176.000 -0.038 0.000 0.980 22 Q CA 1.932 57.730 55.803 -0.008 0.000 0.869 22 Q CB -0.652 28.066 28.738 -0.033 0.000 0.912 22 Q HN 0.467 nan 8.270 nan 0.000 0.436 23 R N -0.634 119.801 120.500 -0.109 0.000 2.117 23 R HA -0.123 4.221 4.340 0.006 0.000 0.243 23 R C 0.048 176.333 176.300 -0.026 0.000 1.143 23 R CA 0.898 56.954 56.100 -0.073 0.000 0.968 23 R CB -0.662 29.570 30.300 -0.113 0.000 0.863 23 R HN 0.209 nan 8.270 nan 0.000 0.444 24 L N 2.845 124.041 121.223 -0.045 0.000 2.283 24 L HA 0.211 4.554 4.340 0.006 0.000 0.287 24 L C -0.175 176.788 176.870 0.155 0.000 1.073 24 L CA -0.298 54.562 54.840 0.035 0.000 0.822 24 L CB 1.270 43.319 42.059 -0.017 0.000 1.186 24 L HN 0.299 nan 8.230 nan 0.000 0.436 25 Q N 1.707 121.595 119.800 0.147 0.000 2.351 25 Q HA 0.391 4.734 4.340 0.006 0.000 0.273 25 Q C 0.504 176.577 176.000 0.122 0.000 1.077 25 Q CA -0.346 55.538 55.803 0.134 0.000 0.843 25 Q CB 2.142 30.934 28.738 0.091 0.000 1.367 25 Q HN 0.765 nan 8.270 nan 0.000 0.449 26 G N 1.542 110.390 108.800 0.081 0.000 2.314 26 G HA2 -0.256 3.708 3.960 0.006 0.000 0.292 26 G HA3 -0.256 3.708 3.960 0.006 0.000 0.292 26 G C -0.238 174.678 174.900 0.027 0.000 1.059 26 G CA 0.059 45.185 45.100 0.044 0.000 0.982 26 G HN 0.407 nan 8.290 nan 0.000 0.505 27 L N -0.286 120.946 121.223 0.015 0.000 2.462 27 L HA 0.356 4.700 4.340 0.006 0.000 0.272 27 L C 1.149 177.942 176.870 -0.128 0.000 1.166 27 L CA 0.131 54.920 54.840 -0.085 0.000 0.880 27 L CB 0.757 42.705 42.059 -0.185 0.000 1.142 27 L HN 0.435 nan 8.230 nan 0.000 0.473 28 R N 5.609 126.031 120.500 -0.129 0.000 2.507 28 R HA 0.405 4.749 4.340 0.006 0.000 0.298 28 R C -2.665 173.565 176.300 -0.116 0.000 1.087 28 R CA -1.678 54.359 56.100 -0.106 0.000 0.917 28 R CB 1.542 31.811 30.300 -0.051 0.000 1.173 28 R HN 0.230 nan 8.270 nan 0.000 0.472 29 P HA -0.129 nan 4.420 nan 0.000 0.266 29 P C 0.147 177.429 177.300 -0.030 0.000 1.180 29 P CA 0.012 63.058 63.100 -0.090 0.000 0.765 29 P CB 0.856 32.513 31.700 -0.072 0.000 0.806 30 V N 1.005 120.934 119.914 0.026 0.000 3.431 30 V HA 0.352 4.476 4.120 0.006 0.000 0.253 30 V C 1.062 177.135 176.094 -0.035 0.000 1.184 30 V CA 1.598 63.908 62.300 0.016 0.000 1.104 30 V CB -0.268 31.623 31.823 0.114 0.000 0.799 30 V HN 0.891 nan 8.190 nan 0.000 0.462 31 G N -0.916 107.915 108.800 0.051 0.000 2.341 31 G HA2 0.373 4.337 3.960 0.006 0.000 0.299 31 G HA3 0.373 4.337 3.960 0.006 0.000 0.299 31 G C -1.444 173.514 174.900 0.098 0.000 1.274 31 G CA -0.284 44.844 45.100 0.047 0.000 0.853 31 G HN -0.065 nan 8.290 nan 0.000 0.493 32 S N 0.299 116.053 115.700 0.090 0.000 2.438 32 S HA 0.580 5.053 4.470 0.006 0.000 0.316 32 S C 1.125 175.772 174.600 0.080 0.000 1.084 32 S CA 0.904 59.148 58.200 0.073 0.000 1.107 32 S CB 0.732 63.959 63.200 0.045 0.000 0.981 32 S HN 2.370 nan 8.310 nan 0.000 0.466 33 G N 3.831 112.673 108.800 0.070 0.000 5.452 33 G HA2 -0.398 3.566 3.960 0.006 0.000 0.310 33 G HA3 -0.398 3.566 3.960 0.006 0.000 0.310 33 G C 1.312 176.231 174.900 0.032 0.000 1.392 33 G CA 0.545 45.672 45.100 0.045 0.000 0.942 33 G HN 1.044 nan 8.290 nan 0.000 0.776 34 A N -0.653 122.186 122.820 0.031 0.000 1.883 34 A HA 0.170 4.494 4.320 0.006 0.000 0.217 34 A C 2.049 179.579 177.584 -0.091 0.000 1.186 34 A CA 2.361 54.380 52.037 -0.030 0.000 0.624 34 A CB -0.443 18.551 19.000 -0.009 0.000 0.822 34 A HN 0.987 nan 8.150 nan 0.000 0.444 35 Y N 0.153 120.454 120.300 0.002 0.000 2.495 35 Y HA 0.258 4.811 4.550 0.006 0.000 0.293 35 Y C 2.184 178.109 175.900 0.041 0.000 1.186 35 Y CA -0.055 58.054 58.100 0.015 0.000 1.266 35 Y CB -0.219 38.244 38.460 0.005 0.000 1.101 35 Y HN 0.331 nan 8.280 nan 0.000 0.517 36 G N -0.524 108.361 108.800 0.142 0.000 2.443 36 G HA2 -0.228 3.736 3.960 0.006 0.000 0.219 36 G HA3 -0.228 3.736 3.960 0.006 0.000 0.219 36 G C 1.575 176.602 174.900 0.211 0.000 1.131 36 G CA 1.110 46.295 45.100 0.143 0.000 0.775 36 G HN 0.426 nan 8.290 nan 0.000 0.547 37 S N -0.670 115.132 115.700 0.170 0.000 2.582 37 S HA 0.491 4.964 4.470 0.006 0.000 0.234 37 S C 0.037 174.831 174.600 0.324 0.000 0.961 37 S CA -0.490 57.843 58.200 0.221 0.000 0.953 37 S CB 0.468 63.662 63.200 -0.010 0.000 0.800 37 S HN -0.033 nan 8.310 nan 0.000 0.471 38 V N 0.972 121.071 119.914 0.309 0.000 2.680 38 V HA 0.571 4.694 4.120 0.006 0.000 0.309 38 V C -0.247 175.972 176.094 0.209 0.000 1.052 38 V CA -0.823 61.651 62.300 0.291 0.000 0.908 38 V CB 1.276 33.211 31.823 0.186 0.000 1.001 38 V HN 0.528 nan 8.190 nan 0.000 0.431 39 C N 2.164 121.550 119.300 0.144 0.000 2.889 39 C HA 0.788 5.251 4.460 0.006 0.000 0.307 39 C C 0.389 175.397 174.990 0.031 0.000 1.251 39 C CA -0.715 58.280 59.018 -0.039 0.000 1.593 39 C CB 2.344 29.885 27.740 -0.333 0.000 2.104 39 C HN 0.984 nan 8.230 nan 0.000 0.476 40 S N 1.140 116.842 115.700 0.004 0.000 2.654 40 S HA 0.934 5.407 4.470 0.006 0.000 0.283 40 S C -0.469 174.146 174.600 0.025 0.000 1.180 40 S CA -0.190 58.028 58.200 0.030 0.000 1.021 40 S CB 1.658 64.875 63.200 0.029 0.000 1.018 40 S HN 1.501 nan 8.310 nan 0.000 0.532 41 A N 0.645 123.500 122.820 0.058 0.000 2.557 41 A HA 0.697 5.020 4.320 0.006 0.000 0.292 41 A C -2.158 175.499 177.584 0.121 0.000 1.139 41 A CA -0.805 51.282 52.037 0.083 0.000 0.665 41 A CB 0.664 19.715 19.000 0.085 0.000 1.285 41 A HN 1.013 nan 8.150 nan 0.000 0.433 42 Y N 1.072 121.385 120.300 0.023 0.000 2.328 42 Y HA 0.474 5.028 4.550 0.006 0.000 0.333 42 Y C -0.546 175.365 175.900 0.020 0.000 0.958 42 Y CA -0.511 57.600 58.100 0.018 0.000 1.167 42 Y CB 1.285 39.749 38.460 0.007 0.000 1.151 42 Y HN 0.683 nan 8.280 nan 0.000 0.470 43 D N 4.774 124.980 120.400 -0.322 0.000 2.336 43 D HA 0.215 4.858 4.640 0.006 0.000 0.249 43 D C 0.591 176.761 176.300 -0.216 0.000 1.213 43 D CA 0.395 54.280 54.000 -0.192 0.000 0.870 43 D CB 1.758 42.466 40.800 -0.153 0.000 1.076 43 D HN 0.833 nan 8.370 nan 0.000 0.483 44 A N 4.831 127.668 122.820 0.029 0.000 2.066 44 A HA -0.118 4.205 4.320 0.006 0.000 0.218 44 A C 2.081 179.690 177.584 0.041 0.000 1.157 44 A CA 0.918 53.029 52.037 0.122 0.000 0.670 44 A CB -0.106 18.967 19.000 0.120 0.000 0.804 44 A HN 0.629 nan 8.150 nan 0.000 0.453 45 R N -0.416 120.080 120.500 -0.007 0.000 2.062 45 R HA 0.120 4.464 4.340 0.006 0.000 0.226 45 R C 1.648 177.942 176.300 -0.011 0.000 1.125 45 R CA 1.118 57.216 56.100 -0.004 0.000 0.966 45 R CB -0.285 30.011 30.300 -0.007 0.000 0.861 45 R HN 0.456 nan 8.270 nan 0.000 0.433 46 L N 0.423 121.620 121.223 -0.043 0.000 2.395 46 L HA 0.126 4.470 4.340 0.006 0.000 0.218 46 L C 0.335 177.159 176.870 -0.077 0.000 1.130 46 L CA 0.428 55.239 54.840 -0.048 0.000 0.826 46 L CB -0.023 42.004 42.059 -0.054 0.000 0.941 46 L HN 0.278 nan 8.230 nan 0.000 0.451 47 R N 0.778 121.206 120.500 -0.120 0.000 3.423 47 R HA -0.191 4.153 4.340 0.006 0.000 0.271 47 R C -0.218 175.951 176.300 -0.217 0.000 1.093 47 R CA 0.597 56.647 56.100 -0.083 0.000 0.730 47 R CB -2.052 28.275 30.300 0.045 0.000 1.190 47 R HN 0.612 nan 8.270 nan 0.000 0.437 48 Q N -1.122 118.334 119.800 -0.574 0.000 2.534 48 Q HA 0.550 4.893 4.340 0.006 0.000 0.290 48 Q C -1.313 174.294 176.000 -0.654 0.000 0.991 48 Q CA -1.422 54.110 55.803 -0.452 0.000 0.783 48 Q CB 1.642 30.277 28.738 -0.171 0.000 1.470 48 Q HN 0.029 nan 8.270 nan 0.000 0.406 49 K N 0.604 120.858 120.400 -0.244 0.000 2.295 49 K HA 0.481 4.804 4.320 0.006 0.000 0.270 49 K C -0.300 176.264 176.600 -0.061 0.000 1.011 49 K CA -0.132 56.112 56.287 -0.072 0.000 0.953 49 K CB 1.253 33.802 32.500 0.083 0.000 0.956 49 K HN 0.505 nan 8.250 nan 0.000 0.477 50 V N -1.858 118.044 119.914 -0.020 0.000 3.159 50 V HA 0.854 4.978 4.120 0.006 0.000 0.308 50 V C -1.195 174.926 176.094 0.044 0.000 1.190 50 V CA -1.253 61.052 62.300 0.008 0.000 1.037 50 V CB 1.803 33.630 31.823 0.007 0.000 1.060 50 V HN 0.784 nan 8.190 nan 0.000 0.437 51 A N 1.298 124.153 122.820 0.058 0.000 2.325 51 A HA 0.945 5.268 4.320 0.006 0.000 0.333 51 A C -0.696 176.957 177.584 0.114 0.000 1.155 51 A CA -0.734 51.352 52.037 0.082 0.000 0.814 51 A CB 1.686 20.730 19.000 0.073 0.000 1.206 51 A HN 1.629 nan 8.150 nan 0.000 0.482 52 V N 1.881 121.897 119.914 0.169 0.000 2.577 52 V HA 0.485 4.609 4.120 0.006 0.000 0.303 52 V C -0.194 176.091 176.094 0.317 0.000 1.042 52 V CA -0.714 61.742 62.300 0.260 0.000 0.872 52 V CB 1.603 33.663 31.823 0.395 0.000 0.998 52 V HN 0.926 nan 8.190 nan 0.000 0.423 53 K N 4.009 124.522 120.400 0.188 0.000 2.358 53 K HA 0.532 4.855 4.320 0.006 0.000 0.260 53 K C -0.616 175.904 176.600 -0.133 0.000 0.956 53 K CA -0.723 55.617 56.287 0.088 0.000 0.834 53 K CB 1.614 34.109 32.500 -0.008 0.000 1.102 53 K HN 0.719 nan 8.250 nan 0.000 0.431 54 K N 5.886 126.077 120.400 -0.349 0.000 2.211 54 K HA 0.277 4.600 4.320 0.006 0.000 0.275 54 K C -1.091 175.136 176.600 -0.621 0.000 1.024 54 K CA -0.559 55.202 56.287 -0.877 0.000 0.887 54 K CB 0.606 32.225 32.500 -1.468 0.000 1.084 54 K HN 0.523 nan 8.250 nan 0.000 0.463 55 L N 4.401 125.235 121.223 -0.649 0.000 2.276 55 L HA 0.284 4.628 4.340 0.006 0.000 0.286 55 L C 0.626 177.166 176.870 -0.549 0.000 1.024 55 L CA -0.563 53.982 54.840 -0.492 0.000 0.826 55 L CB 1.723 43.536 42.059 -0.411 0.000 1.211 55 L HN 0.766 nan 8.230 nan 0.000 0.422 56 S N 1.274 116.702 115.700 -0.453 0.000 2.524 56 S HA 0.183 4.656 4.470 0.006 0.000 0.215 56 S C 1.037 175.435 174.600 -0.337 0.000 0.986 56 S CA -0.319 57.643 58.200 -0.396 0.000 0.911 56 S CB 0.173 63.176 63.200 -0.328 0.000 0.805 56 S HN 0.655 nan 8.310 nan 0.000 0.501 57 R N 1.405 121.687 120.500 -0.362 0.000 2.711 57 R HA 0.282 4.626 4.340 0.006 0.000 0.350 57 R C -2.151 173.879 176.300 -0.450 0.000 1.146 57 R CA -1.126 54.758 56.100 -0.360 0.000 1.190 57 R CB 0.765 30.872 30.300 -0.322 0.000 1.312 57 R HN 0.247 nan 8.270 nan 0.000 0.635 58 P HA -0.081 nan 4.420 nan 0.000 0.223 58 P C 0.022 176.842 177.300 -0.800 0.000 1.151 58 P CA 1.111 63.723 63.100 -0.813 0.000 0.787 58 P CB 0.219 31.158 31.700 -1.268 0.000 0.788 59 F N -0.297 119.567 119.950 -0.142 0.000 2.850 59 F HA 0.279 4.809 4.527 0.006 0.000 0.329 59 F C 2.072 177.823 175.800 -0.082 0.000 1.182 59 F CA -0.803 57.151 58.000 -0.078 0.000 1.270 59 F CB -0.686 38.261 39.000 -0.089 0.000 0.979 59 F HN -0.102 nan 8.300 nan 0.000 0.506 60 Q N 0.616 120.380 119.800 -0.060 0.000 2.172 60 Q HA 0.024 4.367 4.340 0.006 0.000 0.200 60 Q C 0.746 176.740 176.000 -0.010 0.000 0.964 60 Q CA 1.280 57.032 55.803 -0.085 0.000 0.855 60 Q CB 0.156 28.764 28.738 -0.218 0.000 0.918 60 Q HN 0.308 nan 8.270 nan 0.000 0.444 61 S N -1.471 114.262 115.700 0.056 0.000 2.704 61 S HA 0.341 4.815 4.470 0.006 0.000 0.296 61 S C 0.463 175.158 174.600 0.160 0.000 1.138 61 S CA -0.748 57.528 58.200 0.125 0.000 0.875 61 S CB 1.177 64.476 63.200 0.165 0.000 1.151 61 S HN 0.174 nan 8.310 nan 0.000 0.500 62 L N 0.847 122.148 121.223 0.130 0.000 1.989 62 L HA 0.109 4.453 4.340 0.006 0.000 0.211 62 L C 2.083 178.970 176.870 0.028 0.000 1.071 62 L CA 1.900 56.818 54.840 0.130 0.000 0.749 62 L CB -1.210 40.926 42.059 0.129 0.000 0.890 62 L HN 0.860 nan 8.230 nan 0.000 0.431 63 I N -0.875 119.687 120.570 -0.012 0.000 2.394 63 I HA -0.257 3.916 4.170 0.006 0.000 0.251 63 I C 2.491 178.486 176.117 -0.204 0.000 1.136 63 I CA 1.409 62.627 61.300 -0.137 0.000 1.425 63 I CB -0.583 37.329 38.000 -0.146 0.000 1.079 63 I HN 0.397 nan 8.210 nan 0.000 0.425 64 H N 0.218 119.236 119.070 -0.087 0.000 2.326 64 H HA -0.016 4.544 4.556 0.006 0.000 0.301 64 H C 2.224 177.494 175.328 -0.097 0.000 1.081 64 H CA 1.483 57.467 56.048 -0.106 0.000 1.334 64 H CB -0.390 29.308 29.762 -0.108 0.000 1.385 64 H HN 0.424 nan 8.280 nan 0.000 0.504 65 A N 1.728 124.626 122.820 0.131 0.000 1.892 65 A HA -0.219 4.105 4.320 0.006 0.000 0.218 65 A C 2.510 180.081 177.584 -0.022 0.000 1.188 65 A CA 1.481 53.664 52.037 0.243 0.000 0.631 65 A CB -0.465 18.775 19.000 0.400 0.000 0.822 65 A HN 0.312 nan 8.150 nan 0.000 0.447 66 R N -0.944 119.315 120.500 -0.402 0.000 2.083 66 R HA -0.121 4.223 4.340 0.006 0.000 0.237 66 R C 2.465 178.562 176.300 -0.338 0.000 1.137 66 R CA 1.777 57.410 56.100 -0.779 0.000 0.951 66 R CB -0.324 29.497 30.300 -0.797 0.000 0.851 66 R HN 0.515 nan 8.270 nan 0.000 0.434 67 R N -0.425 119.941 120.500 -0.224 0.000 2.090 67 R HA -0.030 4.313 4.340 0.006 0.000 0.228 67 R C 2.333 178.584 176.300 -0.082 0.000 1.110 67 R CA 1.576 57.583 56.100 -0.155 0.000 0.973 67 R CB -0.249 29.941 30.300 -0.184 0.000 0.869 67 R HN 0.210 nan 8.270 nan 0.000 0.440 68 T N 0.403 114.930 114.554 -0.045 0.000 2.652 68 T HA -0.244 4.109 4.350 0.006 0.000 0.267 68 T C 1.436 176.201 174.700 0.107 0.000 1.039 68 T CA 1.642 63.738 62.100 -0.006 0.000 1.153 68 T CB -0.531 68.302 68.868 -0.058 0.000 0.863 68 T HN 0.284 nan 8.240 nan 0.000 0.428 69 Y N 2.141 122.483 120.300 0.072 0.000 2.114 69 Y HA -0.198 4.356 4.550 0.006 0.000 0.282 69 Y C 2.728 178.676 175.900 0.080 0.000 1.165 69 Y CA 1.705 59.887 58.100 0.136 0.000 1.148 69 Y CB -0.348 38.232 38.460 0.200 0.000 0.972 69 Y HN -0.011 nan 8.280 nan 0.000 0.504 70 R N -0.033 120.424 120.500 -0.071 0.000 2.081 70 R HA -0.215 4.129 4.340 0.006 0.000 0.235 70 R C 2.255 178.455 176.300 -0.168 0.000 1.131 70 R CA 1.770 57.776 56.100 -0.157 0.000 0.960 70 R CB -0.328 29.895 30.300 -0.127 0.000 0.856 70 R HN 0.354 nan 8.270 nan 0.000 0.436 71 E N 0.747 120.892 120.200 -0.092 0.000 2.033 71 E HA -0.201 4.153 4.350 0.006 0.000 0.199 71 E C 1.926 178.520 176.600 -0.010 0.000 1.011 71 E CA 1.683 58.070 56.400 -0.022 0.000 0.815 71 E CB -0.402 29.301 29.700 0.006 0.000 0.755 71 E HN 0.334 nan 8.360 nan 0.000 0.451 72 L N 0.127 121.340 121.223 -0.015 0.000 2.021 72 L HA -0.287 4.057 4.340 0.006 0.000 0.215 72 L C 2.701 179.560 176.870 -0.019 0.000 1.074 72 L CA 1.757 56.602 54.840 0.010 0.000 0.760 72 L CB -0.583 41.499 42.059 0.038 0.000 0.889 72 L HN 0.209 nan 8.230 nan 0.000 0.433 73 R N -0.101 120.315 120.500 -0.141 0.000 2.096 73 R HA -0.103 4.240 4.340 0.006 0.000 0.235 73 R C 2.197 178.532 176.300 0.058 0.000 1.127 73 R CA 1.184 57.243 56.100 -0.068 0.000 0.968 73 R CB -0.486 29.732 30.300 -0.135 0.000 0.861 73 R HN 0.409 nan 8.270 nan 0.000 0.440 74 L N 0.286 121.430 121.223 -0.132 0.000 2.131 74 L HA -0.055 4.288 4.340 0.006 0.000 0.206 74 L C 2.353 179.070 176.870 -0.256 0.000 1.087 74 L CA 0.616 55.204 54.840 -0.421 0.000 0.767 74 L CB -0.301 41.121 42.059 -1.061 0.000 0.917 74 L HN 0.090 nan 8.230 nan 0.000 0.441 75 L N -0.371 120.856 121.223 0.007 0.000 2.353 75 L HA -0.194 4.150 4.340 0.006 0.000 0.220 75 L C 2.232 179.222 176.870 0.200 0.000 1.133 75 L CA 1.249 56.221 54.840 0.221 0.000 0.798 75 L CB -0.196 41.994 42.059 0.218 0.000 0.922 75 L HN 0.245 nan 8.230 nan 0.000 0.445 76 K N -1.819 118.681 120.400 0.166 0.000 2.214 76 K HA -0.051 4.272 4.320 0.006 0.000 0.201 76 K C 1.977 178.676 176.600 0.164 0.000 1.049 76 K CA 0.318 56.711 56.287 0.176 0.000 0.978 76 K CB -0.063 32.536 32.500 0.166 0.000 0.842 76 K HN 0.113 nan 8.250 nan 0.000 0.474 77 H N 0.598 119.717 119.070 0.081 0.000 2.387 77 H HA 0.046 4.605 4.556 0.006 0.000 0.299 77 H C 0.044 175.456 175.328 0.139 0.000 1.090 77 H CA 1.129 57.233 56.048 0.094 0.000 1.332 77 H CB 0.188 30.034 29.762 0.141 0.000 1.386 77 H HN -0.068 nan 8.280 nan 0.000 0.516 78 L N 2.307 123.680 121.223 0.249 0.000 2.475 78 L HA 0.246 4.590 4.340 0.006 0.000 0.253 78 L C -0.478 176.605 176.870 0.355 0.000 1.137 78 L CA -0.318 54.746 54.840 0.374 0.000 1.058 78 L CB 0.686 42.936 42.059 0.318 0.000 1.382 78 L HN 0.090 nan 8.230 nan 0.000 0.416 79 K N 2.267 122.840 120.400 0.288 0.000 2.285 79 K HA 0.453 4.776 4.320 0.006 0.000 0.286 79 K C -0.573 176.039 176.600 0.019 0.000 1.072 79 K CA -0.318 56.056 56.287 0.144 0.000 0.913 79 K CB 0.734 33.284 32.500 0.082 0.000 1.067 79 K HN 0.292 nan 8.250 nan 0.000 0.479 80 H N 1.432 120.411 119.070 -0.150 0.000 3.094 80 H HA 0.033 4.593 4.556 0.006 0.000 0.335 80 H C -0.304 174.925 175.328 -0.166 0.000 1.254 80 H CA -0.314 55.536 56.048 -0.329 0.000 1.240 80 H CB 1.543 30.980 29.762 -0.541 0.000 1.936 80 H HN 0.647 nan 8.280 nan 0.000 0.536 81 E N 1.455 121.404 120.200 -0.418 0.000 2.338 81 E HA -0.087 4.267 4.350 0.006 0.000 0.197 81 E C 0.317 176.905 176.600 -0.020 0.000 1.007 81 E CA 1.072 57.360 56.400 -0.185 0.000 0.849 81 E CB 0.169 29.726 29.700 -0.240 0.000 0.774 81 E HN 0.435 nan 8.360 nan 0.000 0.506 82 N N -0.467 118.351 118.700 0.196 0.000 2.234 82 N HA 0.108 4.852 4.740 0.006 0.000 0.227 82 N C -1.311 174.224 175.510 0.042 0.000 1.151 82 N CA -0.234 52.868 53.050 0.088 0.000 0.865 82 N CB 1.479 39.991 38.487 0.041 0.000 1.066 82 N HN -0.162 nan 8.380 nan 0.000 0.515 83 V N 1.281 121.248 119.914 0.088 0.000 2.656 83 V HA 0.320 4.444 4.120 0.006 0.000 0.307 83 V C -0.141 175.987 176.094 0.056 0.000 1.051 83 V CA -1.036 61.305 62.300 0.069 0.000 0.893 83 V CB 2.188 34.123 31.823 0.186 0.000 0.999 83 V HN 0.050 nan 8.190 nan 0.000 0.426 84 I N 3.811 124.384 120.570 0.004 0.000 2.683 84 I HA 0.457 4.631 4.170 0.006 0.000 0.286 84 I C 0.824 176.992 176.117 0.086 0.000 1.175 84 I CA 1.091 62.401 61.300 0.017 0.000 1.429 84 I CB 0.502 38.484 38.000 -0.030 0.000 1.371 84 I HN 0.751 nan 8.210 nan 0.000 0.569 85 G N 7.065 115.920 108.800 0.092 0.000 2.481 85 G HA2 0.524 4.488 3.960 0.006 0.000 0.315 85 G HA3 0.524 4.488 3.960 0.006 0.000 0.315 85 G C -1.038 173.940 174.900 0.130 0.000 1.231 85 G CA -0.908 44.272 45.100 0.133 0.000 0.968 85 G HN 0.591 nan 8.290 nan 0.000 0.482 86 L N 1.338 122.664 121.223 0.171 0.000 2.462 86 L HA 0.133 4.477 4.340 0.006 0.000 0.272 86 L C 1.090 178.100 176.870 0.234 0.000 1.166 86 L CA -0.205 54.729 54.840 0.157 0.000 0.880 86 L CB 0.873 43.035 42.059 0.171 0.000 1.142 86 L HN 0.481 nan 8.230 nan 0.000 0.473 87 L N 2.036 123.340 121.223 0.134 0.000 2.463 87 L HA 0.275 4.619 4.340 0.006 0.000 0.219 87 L C -0.089 176.886 176.870 0.176 0.000 1.088 87 L CA 0.289 55.239 54.840 0.183 0.000 0.849 87 L CB 0.198 42.318 42.059 0.102 0.000 1.012 87 L HN 0.643 nan 8.230 nan 0.000 0.468 88 D N -1.646 118.665 120.400 -0.148 0.000 2.720 88 D HA 0.405 5.049 4.640 0.006 0.000 0.239 88 D C -1.539 174.447 176.300 -0.524 0.000 1.218 88 D CA -0.137 53.614 54.000 -0.414 0.000 0.748 88 D CB 2.226 43.041 40.800 0.024 0.000 1.387 88 D HN -0.303 nan 8.370 nan 0.000 0.438 89 V N 2.244 121.807 119.914 -0.586 0.000 2.760 89 V HA 0.845 4.969 4.120 0.006 0.000 0.309 89 V C -0.708 175.415 176.094 0.048 0.000 1.077 89 V CA -0.798 61.331 62.300 -0.286 0.000 0.910 89 V CB 1.472 33.117 31.823 -0.297 0.000 1.008 89 V HN 0.555 nan 8.190 nan 0.000 0.424 90 F N 0.482 120.496 119.950 0.107 0.000 2.662 90 F HA 0.898 5.429 4.527 0.006 0.000 0.312 90 F C -0.642 175.381 175.800 0.371 0.000 1.113 90 F CA -0.829 57.298 58.000 0.213 0.000 0.951 90 F CB 1.994 41.111 39.000 0.194 0.000 1.344 90 F HN 0.451 nan 8.300 nan 0.000 0.462 91 T N 1.173 116.098 114.554 0.619 0.000 2.900 91 T HA 0.498 4.851 4.350 0.006 0.000 0.295 91 T C -2.229 172.763 174.700 0.487 0.000 1.044 91 T CA -2.060 60.409 62.100 0.615 0.000 0.995 91 T CB 1.874 71.169 68.868 0.712 0.000 1.072 91 T HN 0.546 nan 8.240 nan 0.000 0.473 92 P HA 0.153 nan 4.420 nan 0.000 0.230 92 P C 0.348 177.620 177.300 -0.047 0.000 1.158 92 P CA 0.119 63.207 63.100 -0.019 0.000 0.769 92 P CB -0.239 31.549 31.700 0.147 0.000 0.807 93 A N 0.774 123.693 122.820 0.165 0.000 2.531 93 A HA 0.207 4.530 4.320 0.006 0.000 0.236 93 A C 1.548 179.180 177.584 0.080 0.000 1.062 93 A CA 0.794 52.926 52.037 0.158 0.000 0.760 93 A CB -0.197 19.004 19.000 0.335 0.000 0.995 93 A HN 0.297 nan 8.150 nan 0.000 0.501 94 T N -1.305 113.270 114.554 0.035 0.000 3.037 94 T HA 0.359 4.712 4.350 0.006 0.000 0.251 94 T C 0.547 175.295 174.700 0.080 0.000 1.079 94 T CA 0.738 62.857 62.100 0.032 0.000 1.067 94 T CB -0.456 68.409 68.868 -0.005 0.000 0.948 94 T HN 1.821 nan 8.240 nan 0.000 0.496 95 S N -0.332 115.388 115.700 0.035 0.000 2.587 95 S HA 0.447 4.920 4.470 0.006 0.000 0.269 95 S C 0.397 174.806 174.600 -0.317 0.000 1.154 95 S CA -0.773 57.402 58.200 -0.041 0.000 0.824 95 S CB 0.449 63.641 63.200 -0.013 0.000 1.118 95 S HN 0.034 nan 8.310 nan 0.000 0.462 96 I N 1.141 121.374 120.570 -0.561 0.000 2.399 96 I HA -0.105 4.069 4.170 0.006 0.000 0.254 96 I C 2.599 178.586 176.117 -0.217 0.000 1.146 96 I CA 1.288 62.214 61.300 -0.623 0.000 1.412 96 I CB -0.609 37.136 38.000 -0.426 0.000 1.076 96 I HN 0.668 nan 8.210 nan 0.000 0.432 97 E N 1.416 121.535 120.200 -0.136 0.000 2.049 97 E HA -0.243 4.111 4.350 0.006 0.000 0.198 97 E C 1.313 177.893 176.600 -0.032 0.000 1.007 97 E CA 1.867 58.228 56.400 -0.065 0.000 0.809 97 E CB -0.382 29.291 29.700 -0.044 0.000 0.749 97 E HN 0.729 nan 8.360 nan 0.000 0.450 98 D N -0.635 119.756 120.400 -0.015 0.000 2.491 98 D HA -0.066 4.578 4.640 0.006 0.000 0.228 98 D C -0.294 176.057 176.300 0.084 0.000 1.183 98 D CA -0.498 53.514 54.000 0.021 0.000 0.827 98 D CB -0.785 40.025 40.800 0.017 0.000 0.989 98 D HN -0.088 nan 8.370 nan 0.000 0.494 99 F N 2.764 122.641 119.950 -0.122 0.000 2.423 99 F HA 0.284 4.815 4.527 0.006 0.000 0.356 99 F C 0.770 176.613 175.800 0.072 0.000 1.170 99 F CA -0.975 56.978 58.000 -0.079 0.000 1.163 99 F CB 0.624 39.431 39.000 -0.321 0.000 1.318 99 F HN -0.009 nan 8.300 nan 0.000 0.569 100 S N 2.208 117.837 115.700 -0.118 0.000 2.733 100 S HA 0.376 4.849 4.470 0.006 0.000 0.247 100 S C -0.215 174.217 174.600 -0.280 0.000 1.043 100 S CA -0.437 57.673 58.200 -0.150 0.000 1.066 100 S CB -0.143 63.016 63.200 -0.068 0.000 1.045 100 S HN 0.576 nan 8.310 nan 0.000 0.586 101 E N 0.832 120.854 120.200 -0.297 0.000 2.278 101 E HA 0.575 4.929 4.350 0.006 0.000 0.272 101 E C -1.730 174.740 176.600 -0.216 0.000 0.890 101 E CA -0.724 55.490 56.400 -0.310 0.000 0.770 101 E CB 2.644 32.239 29.700 -0.174 0.000 1.212 101 E HN 0.120 nan 8.360 nan 0.000 0.415 102 V N 2.961 122.644 119.914 -0.385 0.000 2.555 102 V HA 0.439 4.562 4.120 0.006 0.000 0.302 102 V C -1.199 174.589 176.094 -0.511 0.000 1.038 102 V CA -0.784 61.387 62.300 -0.214 0.000 0.887 102 V CB 0.976 32.735 31.823 -0.106 0.000 0.991 102 V HN 0.590 nan 8.190 nan 0.000 0.434 103 Y N 4.051 124.090 120.300 -0.436 0.000 2.350 103 Y HA 0.647 5.200 4.550 0.006 0.000 0.338 103 Y C -0.165 175.408 175.900 -0.545 0.000 0.961 103 Y CA -0.669 57.044 58.100 -0.645 0.000 1.100 103 Y CB 1.763 39.445 38.460 -1.297 0.000 1.179 103 Y HN 0.408 nan 8.280 nan 0.000 0.454 104 L N 4.709 125.818 121.223 -0.189 0.000 2.287 104 L HA 0.625 4.969 4.340 0.006 0.000 0.287 104 L C -0.818 176.030 176.870 -0.036 0.000 1.022 104 L CA -1.061 53.705 54.840 -0.124 0.000 0.814 104 L CB 1.275 43.284 42.059 -0.084 0.000 1.217 104 L HN 0.312 nan 8.230 nan 0.000 0.420 105 V N 2.566 122.466 119.914 -0.024 0.000 2.370 105 V HA 0.556 4.679 4.120 0.006 0.000 0.283 105 V C 0.153 176.268 176.094 0.035 0.000 1.023 105 V CA -0.126 62.210 62.300 0.060 0.000 0.857 105 V CB 1.658 33.564 31.823 0.138 0.000 0.985 105 V HN 0.837 nan 8.190 nan 0.000 0.443 106 T N 2.416 117.000 114.554 0.051 0.000 2.812 106 T HA 0.364 4.717 4.350 0.006 0.000 0.294 106 T C -0.159 174.566 174.700 0.041 0.000 1.159 106 T CA -0.351 61.776 62.100 0.046 0.000 1.008 106 T CB 1.809 70.701 68.868 0.039 0.000 1.289 106 T HN 0.644 nan 8.240 nan 0.000 0.514 107 T N 2.577 117.153 114.554 0.036 0.000 2.905 107 T HA 0.184 4.537 4.350 0.006 0.000 0.299 107 T C -0.052 174.663 174.700 0.026 0.000 1.024 107 T CA 0.006 62.122 62.100 0.026 0.000 1.151 107 T CB -0.116 68.765 68.868 0.022 0.000 0.987 107 T HN 0.372 nan 8.240 nan 0.000 0.535 108 L N 5.379 126.616 121.223 0.024 0.000 2.278 108 L HA 0.275 4.619 4.340 0.006 0.000 0.287 108 L C 0.844 177.727 176.870 0.022 0.000 1.072 108 L CA 0.108 54.965 54.840 0.028 0.000 0.819 108 L CB 0.445 42.523 42.059 0.031 0.000 1.176 108 L HN 0.594 nan 8.230 nan 0.000 0.435 109 M N 3.079 122.691 119.600 0.020 0.000 2.557 109 M HA 0.328 4.811 4.480 0.006 0.000 0.262 109 M C 1.591 177.899 176.300 0.013 0.000 1.168 109 M CA 1.029 56.337 55.300 0.013 0.000 1.194 109 M CB -0.984 31.618 32.600 0.003 0.000 1.311 109 M HN 0.842 nan 8.290 nan 0.000 0.489 110 G N 0.696 109.505 108.800 0.015 0.000 2.194 110 G HA2 -0.091 3.873 3.960 0.006 0.000 0.236 110 G HA3 -0.091 3.873 3.960 0.006 0.000 0.236 110 G C 0.220 175.114 174.900 -0.011 0.000 0.987 110 G CA 0.362 45.465 45.100 0.005 0.000 0.635 110 G HN 0.895 nan 8.290 nan 0.000 0.520 111 A N -0.280 122.537 122.820 -0.006 0.000 2.594 111 A HA 0.729 5.052 4.320 0.006 0.000 0.295 111 A C -0.743 176.836 177.584 -0.009 0.000 1.071 111 A CA 0.379 52.406 52.037 -0.016 0.000 0.685 111 A CB 1.382 20.376 19.000 -0.010 0.000 1.285 111 A HN 0.998 nan 8.150 nan 0.000 0.405 112 D N -0.180 120.213 120.400 -0.011 0.000 2.525 112 D HA 0.493 5.137 4.640 0.006 0.000 0.249 112 D C 0.674 176.958 176.300 -0.027 0.000 1.072 112 D CA -0.718 53.275 54.000 -0.012 0.000 1.067 112 D CB 0.368 41.182 40.800 0.024 0.000 1.282 112 D HN 0.260 nan 8.370 nan 0.000 0.587 113 L N -0.227 120.967 121.223 -0.048 0.000 2.275 113 L HA -0.089 4.255 4.340 0.006 0.000 0.215 113 L C 1.709 178.567 176.870 -0.020 0.000 1.119 113 L CA 0.663 55.473 54.840 -0.049 0.000 0.790 113 L CB -0.539 41.471 42.059 -0.082 0.000 0.919 113 L HN 0.389 nan 8.230 nan 0.000 0.443 114 N N 0.677 119.370 118.700 -0.013 0.000 2.106 114 N HA -0.155 4.589 4.740 0.006 0.000 0.188 114 N C 1.496 177.013 175.510 0.012 0.000 1.029 114 N CA 1.433 54.491 53.050 0.014 0.000 0.848 114 N CB -0.452 38.046 38.487 0.018 0.000 1.007 114 N HN 0.471 nan 8.380 nan 0.000 0.423 115 N N 0.608 119.306 118.700 -0.004 0.000 2.137 115 N HA -0.116 4.627 4.740 0.006 0.000 0.190 115 N C 1.553 177.070 175.510 0.012 0.000 1.017 115 N CA 0.818 53.863 53.050 -0.007 0.000 0.859 115 N CB -0.078 38.394 38.487 -0.025 0.000 1.002 115 N HN 0.142 nan 8.380 nan 0.000 0.428 116 I N 0.219 120.800 120.570 0.017 0.000 2.193 116 I HA -0.186 3.988 4.170 0.006 0.000 0.240 116 I C 2.105 178.253 176.117 0.051 0.000 1.084 116 I CA 0.841 62.165 61.300 0.041 0.000 1.365 116 I CB -0.403 37.615 38.000 0.031 0.000 1.064 116 I HN -0.050 nan 8.210 nan 0.000 0.410 117 V N 1.800 121.738 119.914 0.040 0.000 2.343 117 V HA -0.330 3.794 4.120 0.006 0.000 0.247 117 V C 2.473 178.597 176.094 0.050 0.000 1.051 117 V CA 2.120 64.450 62.300 0.050 0.000 1.036 117 V CB -1.263 30.591 31.823 0.051 0.000 0.654 117 V HN 0.585 nan 8.190 nan 0.000 0.451 118 K N 0.774 121.199 120.400 0.042 0.000 2.169 118 K HA -0.335 3.989 4.320 0.006 0.000 0.213 118 K C 2.013 178.635 176.600 0.036 0.000 1.050 118 K CA 2.513 58.823 56.287 0.039 0.000 0.935 118 K CB -1.498 31.018 32.500 0.027 0.000 0.722 118 K HN 0.592 nan 8.250 nan 0.000 0.468 119 C N 0.458 119.779 119.300 0.035 0.000 2.486 119 C HA 0.039 4.503 4.460 0.006 0.000 0.279 119 C C 1.273 176.282 174.990 0.032 0.000 1.302 119 C CA 0.324 59.360 59.018 0.030 0.000 1.720 119 C CB -1.077 26.679 27.740 0.028 0.000 2.030 119 C HN 0.804 nan 8.230 nan 0.000 0.490 120 Q N -0.607 119.217 119.800 0.040 0.000 2.804 120 Q HA 0.579 4.922 4.340 0.006 0.000 0.302 120 Q C -1.189 174.841 176.000 0.051 0.000 0.885 120 Q CA -0.655 55.172 55.803 0.040 0.000 0.759 120 Q CB 1.136 29.896 28.738 0.036 0.000 1.465 120 Q HN 0.185 nan 8.270 nan 0.000 0.432 121 A N 1.084 123.933 122.820 0.049 0.000 2.561 121 A HA 0.326 4.649 4.320 0.006 0.000 0.234 121 A C -0.162 177.467 177.584 0.075 0.000 1.055 121 A CA 0.035 52.107 52.037 0.058 0.000 0.756 121 A CB -0.263 18.767 19.000 0.052 0.000 0.986 121 A HN 0.492 nan 8.150 nan 0.000 0.505 122 L N 2.028 123.308 121.223 0.095 0.000 2.421 122 L HA 0.351 4.694 4.340 0.006 0.000 0.263 122 L C 1.247 178.199 176.870 0.137 0.000 1.122 122 L CA -0.481 54.447 54.840 0.146 0.000 0.804 122 L CB 1.224 43.399 42.059 0.193 0.000 1.150 122 L HN 0.942 nan 8.230 nan 0.000 0.457 123 S N -0.797 114.994 115.700 0.153 0.000 2.566 123 S HA -0.086 4.387 4.470 0.006 0.000 0.280 123 S C 0.660 175.357 174.600 0.161 0.000 1.343 123 S CA -0.192 58.086 58.200 0.130 0.000 1.036 123 S CB 0.914 64.175 63.200 0.102 0.000 0.866 123 S HN 0.771 nan 8.310 nan 0.000 0.526 124 D N 1.229 121.709 120.400 0.133 0.000 2.123 124 D HA -0.160 4.484 4.640 0.006 0.000 0.196 124 D C 1.615 178.009 176.300 0.157 0.000 0.992 124 D CA 1.974 56.070 54.000 0.160 0.000 0.833 124 D CB -0.178 40.707 40.800 0.141 0.000 0.954 124 D HN 0.792 nan 8.370 nan 0.000 0.455 125 E N -1.086 119.192 120.200 0.129 0.000 2.110 125 E HA -0.168 4.186 4.350 0.006 0.000 0.193 125 E C 1.915 178.673 176.600 0.263 0.000 0.988 125 E CA 1.102 57.582 56.400 0.134 0.000 0.804 125 E CB -0.320 29.433 29.700 0.088 0.000 0.745 125 E HN 0.405 nan 8.360 nan 0.000 0.458 126 H N 0.364 119.518 119.070 0.140 0.000 2.321 126 H HA -0.034 4.525 4.556 0.006 0.000 0.300 126 H C 1.894 177.335 175.328 0.190 0.000 1.087 126 H CA 1.300 57.450 56.048 0.171 0.000 1.319 126 H CB -0.322 29.513 29.762 0.122 0.000 1.379 126 H HN 0.022 nan 8.280 nan 0.000 0.501 127 V N 0.778 120.801 119.914 0.181 0.000 2.407 127 V HA -0.288 3.835 4.120 0.006 0.000 0.248 127 V C 2.387 178.629 176.094 0.247 0.000 1.055 127 V CA 2.052 64.434 62.300 0.137 0.000 1.049 127 V CB -0.534 31.394 31.823 0.175 0.000 0.662 127 V HN 0.491 nan 8.190 nan 0.000 0.455 128 Q N -1.040 118.910 119.800 0.250 0.000 2.045 128 Q HA -0.259 4.084 4.340 0.006 0.000 0.206 128 Q C 2.206 178.462 176.000 0.427 0.000 0.991 128 Q CA 2.321 58.278 55.803 0.257 0.000 0.851 128 Q CB -0.366 28.369 28.738 -0.004 0.000 0.911 128 Q HN 0.615 nan 8.270 nan 0.000 0.418 129 F N 1.225 121.225 119.950 0.083 0.000 2.075 129 F HA -0.178 4.353 4.527 0.006 0.000 0.297 129 F C 1.859 177.568 175.800 -0.151 0.000 1.113 129 F CA 1.286 59.100 58.000 -0.309 0.000 1.218 129 F CB -0.503 38.333 39.000 -0.273 0.000 0.984 129 F HN -0.025 nan 8.300 nan 0.000 0.472 130 L N -0.639 120.461 121.223 -0.206 0.000 1.989 130 L HA -0.267 4.076 4.340 0.006 0.000 0.211 130 L C 2.351 179.092 176.870 -0.215 0.000 1.071 130 L CA 1.479 56.126 54.840 -0.322 0.000 0.749 130 L CB -1.092 40.794 42.059 -0.289 0.000 0.890 130 L HN -0.016 nan 8.230 nan 0.000 0.431 131 V N -1.464 118.430 119.914 -0.034 0.000 2.548 131 V HA -0.285 3.838 4.120 0.006 0.000 0.249 131 V C 2.167 178.139 176.094 -0.204 0.000 1.055 131 V CA 1.324 63.624 62.300 0.000 0.000 1.065 131 V CB -0.738 31.236 31.823 0.251 0.000 0.681 131 V HN 0.380 nan 8.190 nan 0.000 0.462 132 Y N 1.589 121.673 120.300 -0.360 0.000 2.081 132 Y HA -0.339 4.214 4.550 0.006 0.000 0.280 132 Y C 2.621 178.275 175.900 -0.411 0.000 1.163 132 Y CA 2.211 59.942 58.100 -0.615 0.000 1.135 132 Y CB -0.341 37.939 38.460 -0.300 0.000 0.970 132 Y HN 0.302 nan 8.280 nan 0.000 0.498 133 Q N -0.789 118.727 119.800 -0.474 0.000 2.119 133 Q HA -0.162 4.181 4.340 0.006 0.000 0.201 133 Q C 2.178 177.947 176.000 -0.386 0.000 0.972 133 Q CA 1.430 56.955 55.803 -0.463 0.000 0.847 133 Q CB -0.320 28.159 28.738 -0.432 0.000 0.903 133 Q HN 0.500 nan 8.270 nan 0.000 0.433 134 L N 0.526 121.543 121.223 -0.343 0.000 2.005 134 L HA -0.149 4.195 4.340 0.006 0.000 0.207 134 L C 1.896 178.591 176.870 -0.292 0.000 1.072 134 L CA 1.664 56.340 54.840 -0.274 0.000 0.744 134 L CB -0.449 41.477 42.059 -0.221 0.000 0.895 134 L HN 0.189 nan 8.230 nan 0.000 0.433 135 L N -0.745 120.273 121.223 -0.342 0.000 2.131 135 L HA -0.180 4.163 4.340 0.006 0.000 0.210 135 L C 2.802 179.472 176.870 -0.334 0.000 1.092 135 L CA 1.288 55.937 54.840 -0.319 0.000 0.759 135 L CB -0.498 41.359 42.059 -0.336 0.000 0.903 135 L HN 0.322 nan 8.230 nan 0.000 0.435 136 R N 0.165 120.397 120.500 -0.447 0.000 2.066 136 R HA -0.134 4.210 4.340 0.006 0.000 0.232 136 R C 2.260 178.395 176.300 -0.275 0.000 1.131 136 R CA 1.481 57.372 56.100 -0.348 0.000 0.955 136 R CB -0.493 29.521 30.300 -0.476 0.000 0.851 136 R HN 0.379 nan 8.270 nan 0.000 0.432 137 G N 1.044 109.667 108.800 -0.295 0.000 2.422 137 G HA2 -0.228 3.735 3.960 0.006 0.000 0.218 137 G HA3 -0.228 3.735 3.960 0.006 0.000 0.218 137 G C 1.467 176.202 174.900 -0.276 0.000 1.146 137 G CA 0.356 45.241 45.100 -0.359 0.000 0.769 137 G HN 0.223 nan 8.290 nan 0.000 0.547 138 L N -0.010 121.049 121.223 -0.273 0.000 2.044 138 L HA -0.019 4.325 4.340 0.006 0.000 0.205 138 L C 2.869 179.515 176.870 -0.375 0.000 1.075 138 L CA 1.546 56.169 54.840 -0.362 0.000 0.747 138 L CB -0.370 41.447 42.059 -0.403 0.000 0.903 138 L HN 0.280 nan 8.230 nan 0.000 0.435 139 K N -0.470 119.797 120.400 -0.221 0.000 2.052 139 K HA -0.323 4.000 4.320 0.006 0.000 0.215 139 K C 2.224 178.827 176.600 0.004 0.000 1.053 139 K CA 2.312 58.558 56.287 -0.068 0.000 0.934 139 K CB -0.453 32.037 32.500 -0.017 0.000 0.717 139 K HN 0.148 nan 8.250 nan 0.000 0.450 140 Y N 1.297 121.488 120.300 -0.181 0.000 2.089 140 Y HA -0.203 4.351 4.550 0.006 0.000 0.282 140 Y C 2.079 177.951 175.900 -0.048 0.000 1.139 140 Y CA 1.851 59.868 58.100 -0.138 0.000 1.123 140 Y CB -0.346 37.878 38.460 -0.394 0.000 0.980 140 Y HN 0.055 nan 8.280 nan 0.000 0.493 141 I N -0.378 120.212 120.570 0.033 0.000 2.087 141 I HA -0.494 3.679 4.170 0.006 0.000 0.240 141 I C 2.402 178.572 176.117 0.089 0.000 1.054 141 I CA 2.246 63.580 61.300 0.056 0.000 1.311 141 I CB -0.693 37.370 38.000 0.106 0.000 1.024 141 I HN 0.393 nan 8.210 nan 0.000 0.402 142 H N -0.274 118.799 119.070 0.004 0.000 2.353 142 H HA -0.152 4.407 4.556 0.006 0.000 0.300 142 H C 2.526 177.841 175.328 -0.021 0.000 1.090 142 H CA 1.335 57.385 56.048 0.002 0.000 1.327 142 H CB -0.027 29.748 29.762 0.023 0.000 1.383 142 H HN 0.439 nan 8.280 nan 0.000 0.508 143 S N 0.762 116.516 115.700 0.089 0.000 2.419 143 S HA -0.073 4.400 4.470 0.006 0.000 0.233 143 S C 2.199 176.785 174.600 -0.023 0.000 1.016 143 S CA 0.645 58.856 58.200 0.018 0.000 0.974 143 S CB -0.118 63.078 63.200 -0.007 0.000 0.786 143 S HN 0.426 nan 8.310 nan 0.000 0.492 144 A N 0.834 123.619 122.820 -0.058 0.000 2.235 144 A HA 0.506 4.829 4.320 0.006 0.000 0.208 144 A C 1.759 179.340 177.584 -0.005 0.000 1.172 144 A CA 0.662 52.689 52.037 -0.015 0.000 0.786 144 A CB -1.233 17.762 19.000 -0.009 0.000 0.804 144 A HN 1.611 nan 8.150 nan 0.000 0.479 145 G N -1.387 107.412 108.800 -0.003 0.000 2.131 145 G HA2 -0.157 3.806 3.960 0.006 0.000 0.223 145 G HA3 -0.157 3.806 3.960 0.006 0.000 0.223 145 G C -0.159 174.715 174.900 -0.043 0.000 0.990 145 G CA 0.135 45.226 45.100 -0.015 0.000 0.671 145 G HN 0.297 nan 8.290 nan 0.000 0.521 146 I N 1.026 121.580 120.570 -0.026 0.000 2.377 146 I HA 0.568 4.742 4.170 0.006 0.000 0.293 146 I C 0.568 176.738 176.117 0.090 0.000 0.987 146 I CA -1.594 59.681 61.300 -0.043 0.000 1.185 146 I CB 1.391 39.317 38.000 -0.122 0.000 1.341 146 I HN 0.047 nan 8.210 nan 0.000 0.455 147 I N 4.903 125.513 120.570 0.066 0.000 2.404 147 I HA 0.273 4.447 4.170 0.006 0.000 0.293 147 I C 1.368 177.589 176.117 0.173 0.000 0.992 147 I CA -0.628 60.764 61.300 0.153 0.000 1.149 147 I CB 1.778 39.853 38.000 0.126 0.000 1.315 147 I HN 0.532 nan 8.210 nan 0.000 0.446 148 H N 5.879 125.048 119.070 0.164 0.000 2.307 148 H HA 0.039 4.598 4.556 0.006 0.000 0.303 148 H C 1.158 176.522 175.328 0.060 0.000 1.073 148 H CA 2.015 58.129 56.048 0.109 0.000 1.338 148 H CB 0.428 30.237 29.762 0.078 0.000 1.389 148 H HN 0.651 nan 8.280 nan 0.000 0.503 149 R N -1.218 119.441 120.500 0.265 0.000 3.606 149 R HA -0.175 4.169 4.340 0.006 0.000 0.439 149 R C -0.302 176.070 176.300 0.121 0.000 0.585 149 R CA 1.420 57.588 56.100 0.114 0.000 1.521 149 R CB -1.317 28.998 30.300 0.024 0.000 2.112 149 R HN 0.317 nan 8.270 nan 0.000 0.375 150 D N 0.165 120.738 120.400 0.289 0.000 2.992 150 D HA 0.195 4.839 4.640 0.006 0.000 0.372 150 D C -1.250 175.097 176.300 0.078 0.000 1.374 150 D CA -0.379 53.725 54.000 0.173 0.000 0.769 150 D CB 0.403 41.271 40.800 0.115 0.000 1.215 150 D HN -0.023 nan 8.370 nan 0.000 0.473 151 L N 2.131 123.288 121.223 -0.109 0.000 2.418 151 L HA 0.311 4.654 4.340 0.006 0.000 0.274 151 L C 0.295 177.029 176.870 -0.227 0.000 1.135 151 L CA 0.671 55.281 54.840 -0.383 0.000 0.870 151 L CB 0.079 41.913 42.059 -0.374 0.000 1.154 151 L HN 0.140 nan 8.230 nan 0.000 0.462 152 K N 3.343 123.544 120.400 -0.333 0.000 2.499 152 K HA 0.560 4.884 4.320 0.006 0.000 0.277 152 K C -2.667 173.647 176.600 -0.476 0.000 1.025 152 K CA -1.673 54.267 56.287 -0.580 0.000 0.900 152 K CB 0.624 32.770 32.500 -0.590 0.000 1.494 152 K HN 0.002 nan 8.250 nan 0.000 0.442 153 P HA -0.208 nan 4.420 nan 0.000 0.218 153 P C 1.261 178.457 177.300 -0.174 0.000 1.148 153 P CA 1.800 64.731 63.100 -0.281 0.000 0.822 153 P CB 0.045 31.621 31.700 -0.206 0.000 0.784 154 S N -2.178 113.424 115.700 -0.163 0.000 2.515 154 S HA -0.008 4.466 4.470 0.006 0.000 0.231 154 S C 1.543 176.099 174.600 -0.074 0.000 0.987 154 S CA 0.649 58.812 58.200 -0.061 0.000 0.936 154 S CB -0.912 62.271 63.200 -0.029 0.000 0.766 154 S HN 0.053 nan 8.310 nan 0.000 0.528 155 N N 0.921 119.539 118.700 -0.136 0.000 2.280 155 N HA 0.240 4.984 4.740 0.006 0.000 0.192 155 N C -0.770 174.652 175.510 -0.145 0.000 1.109 155 N CA 0.147 53.117 53.050 -0.133 0.000 0.855 155 N CB 0.929 39.324 38.487 -0.153 0.000 0.974 155 N HN 0.281 nan 8.380 nan 0.000 0.482 156 V N 0.807 120.637 119.914 -0.140 0.000 2.444 156 V HA 0.695 4.818 4.120 0.006 0.000 0.294 156 V C -0.179 175.858 176.094 -0.095 0.000 1.022 156 V CA -1.233 60.984 62.300 -0.138 0.000 0.850 156 V CB 1.391 33.115 31.823 -0.165 0.000 0.992 156 V HN 0.066 nan 8.190 nan 0.000 0.426 157 A N 4.605 127.377 122.820 -0.082 0.000 2.325 157 A HA 0.927 5.251 4.320 0.006 0.000 0.333 157 A C -0.812 176.736 177.584 -0.060 0.000 1.155 157 A CA -0.586 51.421 52.037 -0.050 0.000 0.814 157 A CB 1.631 20.614 19.000 -0.029 0.000 1.206 157 A HN 0.721 nan 8.150 nan 0.000 0.482 158 V N 3.494 123.384 119.914 -0.040 0.000 2.623 158 V HA 0.291 4.414 4.120 0.006 0.000 0.304 158 V C -0.388 175.703 176.094 -0.005 0.000 1.054 158 V CA -0.931 61.347 62.300 -0.036 0.000 0.882 158 V CB 1.668 33.467 31.823 -0.040 0.000 1.002 158 V HN 1.126 nan 8.190 nan 0.000 0.424 159 N N 3.172 121.874 118.700 0.004 0.000 2.431 159 N HA 0.226 4.970 4.740 0.006 0.000 0.289 159 N C 0.683 176.218 175.510 0.042 0.000 1.277 159 N CA -0.428 52.634 53.050 0.021 0.000 0.972 159 N CB 0.565 39.065 38.487 0.022 0.000 1.143 159 N HN 0.580 nan 8.380 nan 0.000 0.578 160 E N -1.450 118.775 120.200 0.042 0.000 2.204 160 E HA -0.093 4.260 4.350 0.006 0.000 0.194 160 E C -0.155 176.484 176.600 0.066 0.000 0.989 160 E CA 0.997 57.426 56.400 0.048 0.000 0.824 160 E CB -0.076 29.645 29.700 0.035 0.000 0.756 160 E HN 0.533 nan 8.360 nan 0.000 0.477 161 D N -0.230 120.215 120.400 0.075 0.000 2.325 161 D HA 0.013 4.657 4.640 0.006 0.000 0.234 161 D C 0.397 176.802 176.300 0.176 0.000 1.122 161 D CA 0.189 54.250 54.000 0.102 0.000 0.850 161 D CB 0.304 41.156 40.800 0.087 0.000 0.921 161 D HN -0.065 nan 8.370 nan 0.000 0.513 162 S N -0.203 115.602 115.700 0.174 0.000 3.146 162 S HA -0.270 4.203 4.470 0.006 0.000 0.285 162 S C 0.102 174.747 174.600 0.076 0.000 1.293 162 S CA 0.680 59.018 58.200 0.230 0.000 1.137 162 S CB -1.560 61.932 63.200 0.487 0.000 1.357 162 S HN 0.482 nan 8.310 nan 0.000 0.678 163 E N 0.627 120.858 120.200 0.051 0.000 2.384 163 E HA 0.427 4.781 4.350 0.006 0.000 0.266 163 E C 0.008 176.543 176.600 -0.107 0.000 1.012 163 E CA 0.205 56.576 56.400 -0.047 0.000 0.901 163 E CB 0.861 30.570 29.700 0.014 0.000 0.967 163 E HN 0.494 nan 8.360 nan 0.000 0.435 164 L N 3.424 124.540 121.223 -0.179 0.000 2.341 164 L HA 0.485 4.829 4.340 0.006 0.000 0.278 164 L C -0.875 175.918 176.870 -0.128 0.000 1.005 164 L CA -0.557 54.178 54.840 -0.174 0.000 0.818 164 L CB 0.931 42.835 42.059 -0.259 0.000 1.259 164 L HN 0.451 nan 8.230 nan 0.000 0.418 165 R N 5.461 125.901 120.500 -0.101 0.000 2.514 165 R HA 0.489 4.832 4.340 0.006 0.000 0.296 165 R C -1.088 175.151 176.300 -0.101 0.000 1.012 165 R CA -0.772 55.279 56.100 -0.081 0.000 0.897 165 R CB 2.085 32.357 30.300 -0.047 0.000 1.184 165 R HN 0.615 nan 8.270 nan 0.000 0.440 166 I N 4.486 124.986 120.570 -0.116 0.000 2.598 166 I HA -0.099 4.075 4.170 0.006 0.000 0.284 166 I C 1.414 177.422 176.117 -0.182 0.000 1.140 166 I CA 0.315 61.525 61.300 -0.150 0.000 1.420 166 I CB 0.686 38.599 38.000 -0.145 0.000 1.387 166 I HN 0.597 nan 8.210 nan 0.000 0.553 167 L N 4.950 126.061 121.223 -0.187 0.000 2.253 167 L HA 0.043 4.386 4.340 0.006 0.000 0.205 167 L C 0.321 176.987 176.870 -0.340 0.000 1.078 167 L CA 0.663 55.384 54.840 -0.197 0.000 0.805 167 L CB -0.171 41.813 42.059 -0.125 0.000 0.963 167 L HN 0.762 nan 8.230 nan 0.000 0.459 168 D N -3.041 117.134 120.400 -0.376 0.000 2.798 168 D HA 0.246 4.890 4.640 0.006 0.000 0.308 168 D C -0.403 175.339 176.300 -0.929 0.000 1.187 168 D CA -0.576 53.046 54.000 -0.630 0.000 1.033 168 D CB 0.416 41.039 40.800 -0.295 0.000 1.445 168 D HN -0.169 nan 8.370 nan 0.000 0.550 169 F N -0.983 118.736 119.950 -0.385 0.000 2.775 169 F HA 0.554 5.084 4.527 0.005 0.000 0.313 169 F C 1.563 176.950 175.800 -0.687 0.000 1.121 169 F CA -0.127 57.533 58.000 -0.566 0.000 1.206 169 F CB 1.210 40.037 39.000 -0.289 0.000 1.052 169 F HN 0.756 nan 8.300 nan 0.000 0.524 170 G N 0.441 108.871 108.800 -0.616 0.000 2.175 170 G HA2 -0.272 3.691 3.960 0.006 0.000 0.244 170 G HA3 -0.272 3.691 3.960 0.006 0.000 0.244 170 G C 0.985 175.789 174.900 -0.160 0.000 0.982 170 G CA 0.371 45.270 45.100 -0.336 0.000 0.641 170 G HN 0.365 nan 8.290 nan 0.000 0.527 171 L N 0.427 121.564 121.223 -0.142 0.000 2.478 171 L HA 0.340 4.683 4.340 0.006 0.000 0.223 171 L C 2.135 178.936 176.870 -0.115 0.000 1.140 171 L CA 0.766 55.537 54.840 -0.115 0.000 0.842 171 L CB -0.093 41.907 42.059 -0.098 0.000 0.953 171 L HN 0.452 nan 8.230 nan 0.000 0.452 172 A N 0.886 123.640 122.820 -0.110 0.000 2.981 172 A HA 0.388 4.712 4.320 0.006 0.000 0.280 172 A C 1.394 178.926 177.584 -0.088 0.000 1.743 172 A CA 0.348 52.324 52.037 -0.101 0.000 1.430 172 A CB -0.511 18.426 19.000 -0.106 0.000 1.085 172 A HN 0.415 nan 8.150 nan 0.000 0.597 173 R N -0.063 120.381 120.500 -0.093 0.000 2.437 173 R HA 0.543 4.886 4.340 0.006 0.000 0.257 173 R C 0.716 176.977 176.300 -0.065 0.000 0.927 173 R CA 1.143 57.195 56.100 -0.079 0.000 1.078 173 R CB -0.835 29.413 30.300 -0.087 0.000 1.161 173 R HN 1.152 nan 8.270 nan 0.000 0.529 174 Q N -0.192 119.571 119.800 -0.060 0.000 2.293 174 Q HA 0.898 5.242 4.340 0.006 0.000 0.261 174 Q C 0.132 176.120 176.000 -0.020 0.000 0.960 174 Q CA -0.270 55.547 55.803 0.023 0.000 0.882 174 Q CB 1.559 30.355 28.738 0.095 0.000 1.275 174 Q HN 1.376 nan 8.270 nan 0.000 0.445 175 A N 0.147 122.954 122.820 -0.023 0.000 4.812 175 A HA 0.907 5.230 4.320 0.006 0.000 0.246 175 A C -1.029 176.511 177.584 -0.073 0.000 0.986 175 A CA 0.429 52.425 52.037 -0.067 0.000 0.616 175 A CB -0.053 18.901 19.000 -0.076 0.000 1.826 175 A HN 1.662 nan 8.150 nan 0.000 0.887 176 D N -2.124 118.235 120.400 -0.070 0.000 2.863 176 D HA 0.660 5.304 4.640 0.006 0.000 0.245 176 D C 0.386 176.660 176.300 -0.043 0.000 1.211 176 D CA 1.007 54.969 54.000 -0.063 0.000 0.888 176 D CB 0.728 41.486 40.800 -0.070 0.000 1.483 176 D HN 2.336 nan 8.370 nan 0.000 0.533 177 E N -1.497 118.682 120.200 -0.036 0.000 3.449 177 E HA -0.289 4.065 4.350 0.006 0.000 0.289 177 E C 1.286 177.872 176.600 -0.023 0.000 0.870 177 E CA 3.217 59.602 56.400 -0.025 0.000 0.946 177 E CB -2.684 27.006 29.700 -0.017 0.000 1.476 177 E HN 1.924 nan 8.360 nan 0.000 0.466 178 E N -2.313 117.869 120.200 -0.030 0.000 2.516 178 E HA 0.402 4.756 4.350 0.006 0.000 0.199 178 E C 2.396 178.977 176.600 -0.031 0.000 1.069 178 E CA 2.579 58.959 56.400 -0.033 0.000 0.876 178 E CB -1.026 28.645 29.700 -0.049 0.000 0.843 178 E HN 1.825 nan 8.360 nan 0.000 0.530 179 M N -0.545 119.039 119.600 -0.027 0.000 2.299 179 M HA 0.355 4.838 4.480 0.006 0.000 0.264 179 M C 2.831 179.120 176.300 -0.018 0.000 1.095 179 M CA 2.241 57.527 55.300 -0.023 0.000 1.165 179 M CB -1.461 31.127 32.600 -0.020 0.000 1.349 179 M HN 0.570 nan 8.290 nan 0.000 0.446 180 T N -0.830 113.715 114.554 -0.015 0.000 3.067 180 T HA 0.403 4.757 4.350 0.006 0.000 0.261 180 T C 1.968 176.663 174.700 -0.008 0.000 1.110 180 T CA 1.884 63.978 62.100 -0.011 0.000 1.113 180 T CB -0.657 68.205 68.868 -0.010 0.000 0.917 180 T HN 0.680 nan 8.240 nan 0.000 0.499 181 G N -0.931 107.863 108.800 -0.010 0.000 2.641 181 G HA2 0.461 4.425 3.960 0.006 0.000 0.211 181 G HA3 0.461 4.425 3.960 0.006 0.000 0.211 181 G C 0.373 175.268 174.900 -0.007 0.000 1.190 181 G CA 0.858 45.955 45.100 -0.005 0.000 0.842 181 G HN 0.796 nan 8.290 nan 0.000 0.585 182 Y N -1.413 118.878 120.300 -0.015 0.000 2.492 182 Y HA 0.712 5.266 4.550 0.006 0.000 0.346 182 Y C -0.430 175.448 175.900 -0.037 0.000 0.997 182 Y CA -1.424 56.662 58.100 -0.023 0.000 1.025 182 Y CB 0.938 39.385 38.460 -0.021 0.000 1.263 182 Y HN 0.680 nan 8.280 nan 0.000 0.454 183 V N 2.323 122.209 119.914 -0.046 0.000 2.389 183 V HA 0.717 4.841 4.120 0.006 0.000 0.264 183 V C 0.808 176.847 176.094 -0.091 0.000 1.049 183 V CA -0.642 61.625 62.300 -0.055 0.000 0.932 183 V CB 0.104 31.903 31.823 -0.041 0.000 1.011 183 V HN 2.353 nan 8.190 nan 0.000 0.475 184 A N 4.965 127.738 122.820 -0.080 0.000 2.584 184 A HA 0.434 4.758 4.320 0.006 0.000 0.239 184 A C 1.082 178.593 177.584 -0.122 0.000 1.043 184 A CA 0.712 52.694 52.037 -0.092 0.000 0.756 184 A CB -0.399 18.564 19.000 -0.063 0.000 0.963 184 A HN 1.841 nan 8.150 nan 0.000 0.511 185 T N 0.129 114.576 114.554 -0.179 0.000 2.930 185 T HA 0.312 4.665 4.350 0.006 0.000 0.306 185 T C 0.931 175.595 174.700 -0.060 0.000 1.045 185 T CA 0.153 62.076 62.100 -0.296 0.000 1.134 185 T CB 0.575 69.203 68.868 -0.400 0.000 0.961 185 T HN 0.807 nan 8.240 nan 0.000 0.545 186 R N 1.016 121.502 120.500 -0.023 0.000 2.362 186 R HA 0.119 4.463 4.340 0.006 0.000 0.227 186 R C 0.538 176.983 176.300 0.243 0.000 0.905 186 R CA -0.471 55.699 56.100 0.116 0.000 1.067 186 R CB -0.026 30.342 30.300 0.113 0.000 1.078 186 R HN 0.635 nan 8.270 nan 0.000 0.516 187 W N 0.601 121.896 121.300 -0.008 0.000 2.424 187 W HA -0.066 4.598 4.660 0.007 0.000 0.264 187 W C 0.436 176.701 176.519 -0.422 0.000 1.229 187 W CA 0.449 57.644 57.345 -0.251 0.000 1.208 187 W CB -0.578 28.606 29.460 -0.461 0.000 1.127 187 W HN 0.225 nan 8.180 nan 0.000 0.588 188 Y N -1.319 119.189 120.300 0.347 0.000 2.500 188 Y HA 0.301 4.855 4.550 0.008 0.000 0.246 188 Y C 1.149 177.242 175.900 0.321 0.000 1.146 188 Y CA -0.796 57.487 58.100 0.306 0.000 1.230 188 Y CB -0.290 38.273 38.460 0.172 0.000 1.214 188 Y HN -0.387 nan 8.280 nan 0.000 0.526 189 R N 1.685 122.363 120.500 0.296 0.000 2.491 189 R HA 0.465 4.809 4.340 0.006 0.000 0.283 189 R C 0.264 176.510 176.300 -0.089 0.000 1.072 189 R CA -0.206 55.957 56.100 0.106 0.000 1.048 189 R CB 0.644 30.943 30.300 -0.002 0.000 0.983 189 R HN 0.190 nan 8.270 nan 0.000 0.450 190 A N 5.381 128.030 122.820 -0.285 0.000 2.462 190 A HA 0.178 4.502 4.320 0.006 0.000 0.243 190 A C -1.546 175.540 177.584 -0.830 0.000 1.076 190 A CA -1.296 50.223 52.037 -0.864 0.000 0.773 190 A CB 0.144 18.851 19.000 -0.489 0.000 1.010 190 A HN 0.536 nan 8.150 nan 0.000 0.493 191 P HA -0.229 nan 4.420 nan 0.000 0.216 191 P C 1.342 178.149 177.300 -0.821 0.000 1.150 191 P CA 1.726 64.334 63.100 -0.819 0.000 0.843 191 P CB 0.085 31.297 31.700 -0.813 0.000 0.787 192 E N 0.955 120.504 120.200 -1.086 0.000 2.150 192 E HA -0.159 4.194 4.350 0.006 0.000 0.193 192 E C 1.708 177.861 176.600 -0.745 0.000 0.985 192 E CA 1.247 56.773 56.400 -1.458 0.000 0.814 192 E CB -1.157 27.633 29.700 -1.517 0.000 0.752 192 E HN 0.394 nan 8.360 nan 0.000 0.466 193 I N -2.978 117.256 120.570 -0.560 0.000 3.749 193 I HA 0.208 4.381 4.170 0.006 0.000 0.314 193 I C 1.954 177.902 176.117 -0.280 0.000 1.267 193 I CA 0.101 61.138 61.300 -0.438 0.000 1.169 193 I CB -0.119 37.553 38.000 -0.548 0.000 1.009 193 I HN -0.096 nan 8.210 nan 0.000 0.444 194 M N -0.079 119.356 119.600 -0.275 0.000 2.447 194 M HA 0.254 4.737 4.480 0.006 0.000 0.255 194 M C 1.448 177.753 176.300 0.010 0.000 1.289 194 M CA 0.510 55.743 55.300 -0.112 0.000 1.128 194 M CB 0.611 33.080 32.600 -0.220 0.000 1.540 194 M HN 0.242 nan 8.290 nan 0.000 0.557 195 L N 0.365 121.517 121.223 -0.118 0.000 2.591 195 L HA 0.133 4.476 4.340 0.006 0.000 0.228 195 L C 0.177 177.139 176.870 0.153 0.000 1.133 195 L CA 0.186 55.062 54.840 0.061 0.000 0.880 195 L CB -0.414 41.721 42.059 0.126 0.000 1.033 195 L HN 0.437 nan 8.230 nan 0.000 0.450 196 N N -0.597 118.130 118.700 0.045 0.000 2.780 196 N HA -0.167 4.577 4.740 0.006 0.000 0.248 196 N C -0.985 174.717 175.510 0.320 0.000 1.102 196 N CA 0.149 53.275 53.050 0.126 0.000 0.697 196 N CB -0.584 37.956 38.487 0.089 0.000 1.028 196 N HN 0.337 nan 8.380 nan 0.000 0.554 197 W N 1.507 122.867 121.300 0.099 0.000 1.539 197 W HA 0.221 4.881 4.660 0.001 0.000 0.502 197 W C 0.957 177.630 176.519 0.256 0.000 0.689 197 W CA -0.645 56.788 57.345 0.147 0.000 2.088 197 W CB -1.431 28.100 29.460 0.119 0.000 1.686 197 W HN 0.143 nan 8.180 nan 0.000 0.211 198 M N 3.027 122.871 119.600 0.407 0.000 3.473 198 M HA -0.132 4.352 4.480 0.006 0.000 0.201 198 M C 0.960 177.396 176.300 0.226 0.000 1.749 198 M CA 1.322 56.803 55.300 0.302 0.000 1.766 198 M CB -0.652 32.065 32.600 0.195 0.000 1.338 198 M HN 0.346 nan 8.290 nan 0.000 0.516 199 H N -0.488 118.636 119.070 0.090 0.000 3.126 199 H HA 0.006 4.566 4.556 0.006 0.000 0.226 199 H C -0.401 174.913 175.328 -0.023 0.000 1.069 199 H CA -0.190 55.852 56.048 -0.010 0.000 1.015 199 H CB 0.191 29.995 29.762 0.070 0.000 1.606 199 H HN 0.561 nan 8.280 nan 0.000 0.740 200 Y N 2.641 123.064 120.300 0.205 0.000 2.452 200 Y HA 0.190 4.743 4.550 0.005 0.000 0.355 200 Y C 0.556 176.487 175.900 0.053 0.000 1.266 200 Y CA 0.528 58.699 58.100 0.119 0.000 1.514 200 Y CB 0.244 38.717 38.460 0.023 0.000 1.363 200 Y HN 0.302 nan 8.280 nan 0.000 0.677 201 N N -1.909 116.905 118.700 0.191 0.000 3.574 201 N HA 0.204 4.947 4.740 0.006 0.000 0.340 201 N C 0.022 175.588 175.510 0.094 0.000 1.650 201 N CA -0.654 52.425 53.050 0.049 0.000 0.762 201 N CB 0.385 38.870 38.487 -0.003 0.000 2.206 201 N HN 0.640 nan 8.380 nan 0.000 0.621 202 Q N -0.757 118.998 119.800 -0.074 0.000 2.291 202 Q HA -0.100 4.244 4.340 0.006 0.000 0.206 202 Q C 1.048 176.984 176.000 -0.106 0.000 0.976 202 Q CA 2.001 57.632 55.803 -0.285 0.000 0.875 202 Q CB -0.576 27.703 28.738 -0.766 0.000 0.927 202 Q HN 0.840 nan 8.270 nan 0.000 0.450 203 T N -1.447 113.118 114.554 0.018 0.000 2.897 203 T HA -0.136 4.217 4.350 0.006 0.000 0.271 203 T C 1.976 176.765 174.700 0.150 0.000 1.084 203 T CA 1.125 63.288 62.100 0.106 0.000 1.123 203 T CB -0.770 68.164 68.868 0.110 0.000 0.865 203 T HN 0.301 nan 8.240 nan 0.000 0.496 204 V N 0.511 120.501 119.914 0.126 0.000 2.469 204 V HA -0.160 3.963 4.120 0.006 0.000 0.251 204 V C 2.003 178.208 176.094 0.186 0.000 1.064 204 V CA 2.028 64.390 62.300 0.104 0.000 1.066 204 V CB -0.790 31.030 31.823 -0.004 0.000 0.667 204 V HN 0.245 nan 8.190 nan 0.000 0.461 205 D N 0.512 121.038 120.400 0.210 0.000 2.183 205 D HA -0.003 4.641 4.640 0.006 0.000 0.203 205 D C 2.198 178.614 176.300 0.193 0.000 0.969 205 D CA 1.225 55.358 54.000 0.221 0.000 0.842 205 D CB -0.046 40.953 40.800 0.332 0.000 0.957 205 D HN 0.441 nan 8.370 nan 0.000 0.484 206 I N 0.330 121.032 120.570 0.220 0.000 2.252 206 I HA -0.194 3.979 4.170 0.006 0.000 0.245 206 I C 2.423 178.636 176.117 0.159 0.000 1.102 206 I CA 0.612 62.012 61.300 0.167 0.000 1.385 206 I CB -1.108 36.994 38.000 0.171 0.000 1.064 206 I HN 0.253 nan 8.210 nan 0.000 0.414 207 W N 2.498 123.834 121.300 0.059 0.000 2.301 207 W HA -0.308 4.355 4.660 0.005 0.000 0.325 207 W C 2.590 179.162 176.519 0.088 0.000 1.250 207 W CA 2.325 59.706 57.345 0.060 0.000 1.261 207 W CB -0.448 29.026 29.460 0.024 0.000 1.157 207 W HN 0.109 nan 8.180 nan 0.000 0.473 208 S N 0.685 116.553 115.700 0.280 0.000 2.370 208 S HA -0.213 4.261 4.470 0.006 0.000 0.226 208 S C 1.815 176.453 174.600 0.064 0.000 1.033 208 S CA 1.864 60.189 58.200 0.208 0.000 1.011 208 S CB -0.842 62.468 63.200 0.182 0.000 0.852 208 S HN 0.175 nan 8.310 nan 0.000 0.457 209 V N 1.611 121.534 119.914 0.015 0.000 2.343 209 V HA -0.162 3.962 4.120 0.006 0.000 0.247 209 V C 2.621 178.675 176.094 -0.067 0.000 1.051 209 V CA 1.931 64.212 62.300 -0.031 0.000 1.036 209 V CB -1.522 30.285 31.823 -0.028 0.000 0.654 209 V HN 0.595 nan 8.190 nan 0.000 0.451 210 G N -1.133 107.591 108.800 -0.127 0.000 2.418 210 G HA2 -0.271 3.693 3.960 0.006 0.000 0.217 210 G HA3 -0.271 3.693 3.960 0.006 0.000 0.217 210 G C 1.734 176.500 174.900 -0.223 0.000 1.158 210 G CA 1.334 46.303 45.100 -0.218 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.545 211 C N 0.269 119.440 119.300 -0.215 0.000 2.429 211 C HA 0.053 4.516 4.460 0.006 0.000 0.277 211 C C 2.825 177.858 174.990 0.072 0.000 1.262 211 C CA 0.413 59.377 59.018 -0.091 0.000 1.733 211 C CB -0.975 26.787 27.740 0.037 0.000 2.010 211 C HN 0.468 nan 8.230 nan 0.000 0.483 212 I N 0.379 121.017 120.570 0.112 0.000 2.202 212 I HA -0.267 3.907 4.170 0.006 0.000 0.242 212 I C 2.670 178.788 176.117 0.002 0.000 1.091 212 I CA 1.722 63.071 61.300 0.082 0.000 1.368 212 I CB -0.453 37.537 38.000 -0.016 0.000 1.058 212 I HN 0.354 nan 8.210 nan 0.000 0.410 213 M N 0.784 120.353 119.600 -0.053 0.000 2.108 213 M HA -0.235 4.249 4.480 0.006 0.000 0.261 213 M C 2.357 178.570 176.300 -0.144 0.000 1.066 213 M CA 2.291 57.539 55.300 -0.088 0.000 1.107 213 M CB -0.141 32.387 32.600 -0.120 0.000 1.356 213 M HN 0.252 nan 8.290 nan 0.000 0.406 214 A N -0.264 122.444 122.820 -0.187 0.000 1.933 214 A HA -0.227 4.097 4.320 0.006 0.000 0.218 214 A C 1.920 179.490 177.584 -0.022 0.000 1.175 214 A CA 2.005 53.931 52.037 -0.185 0.000 0.628 214 A CB -0.848 18.107 19.000 -0.075 0.000 0.814 214 A HN 0.735 nan 8.150 nan 0.000 0.444 215 E N -0.128 120.072 120.200 0.000 0.000 2.072 215 E HA -0.112 4.241 4.350 0.006 0.000 0.191 215 E C 1.864 178.488 176.600 0.039 0.000 0.985 215 E CA 0.911 57.339 56.400 0.046 0.000 0.801 215 E CB -0.206 29.570 29.700 0.127 0.000 0.750 215 E HN 0.623 nan 8.360 nan 0.000 0.452 216 L N 0.368 121.601 121.223 0.018 0.000 2.093 216 L HA -0.171 4.173 4.340 0.006 0.000 0.208 216 L C 2.452 179.339 176.870 0.029 0.000 1.085 216 L CA 0.796 55.647 54.840 0.018 0.000 0.755 216 L CB -0.289 41.768 42.059 -0.004 0.000 0.904 216 L HN 0.244 nan 8.230 nan 0.000 0.435 217 L N -1.096 120.131 121.223 0.006 0.000 2.109 217 L HA -0.170 4.174 4.340 0.006 0.000 0.207 217 L C 2.512 179.411 176.870 0.049 0.000 1.086 217 L CA 1.171 56.019 54.840 0.014 0.000 0.760 217 L CB -0.310 41.709 42.059 -0.068 0.000 0.910 217 L HN 0.290 nan 8.230 nan 0.000 0.437 218 Q N -0.612 119.224 119.800 0.060 0.000 2.354 218 Q HA 0.049 4.392 4.340 0.006 0.000 0.203 218 Q C 1.472 177.496 176.000 0.040 0.000 0.933 218 Q CA 0.607 56.449 55.803 0.064 0.000 0.901 218 Q CB 0.446 29.223 28.738 0.066 0.000 1.007 218 Q HN 0.585 nan 8.270 nan 0.000 0.495 219 G N 2.165 110.991 108.800 0.043 0.000 2.166 219 G HA2 -0.331 3.632 3.960 0.006 0.000 0.260 219 G HA3 -0.331 3.632 3.960 0.006 0.000 0.260 219 G C -0.051 174.873 174.900 0.040 0.000 0.986 219 G CA 1.184 46.310 45.100 0.044 0.000 0.683 219 G HN 0.393 nan 8.290 nan 0.000 0.527 220 K N -1.696 118.722 120.400 0.029 0.000 2.533 220 K HA 0.842 5.166 4.320 0.006 0.000 0.272 220 K C -0.130 176.466 176.600 -0.008 0.000 0.985 220 K CA -0.573 55.722 56.287 0.013 0.000 0.876 220 K CB 1.187 33.671 32.500 -0.026 0.000 1.452 220 K HN 1.058 nan 8.250 nan 0.000 0.439 221 A N 1.339 124.137 122.820 -0.037 0.000 2.388 221 A HA 0.246 4.570 4.320 0.006 0.000 0.257 221 A C 0.675 178.098 177.584 -0.269 0.000 1.095 221 A CA -0.642 51.333 52.037 -0.103 0.000 0.791 221 A CB 0.302 19.215 19.000 -0.146 0.000 1.029 221 A HN 0.760 nan 8.150 nan 0.000 0.489 222 L N 1.842 122.859 121.223 -0.344 0.000 2.023 222 L HA 0.186 4.530 4.340 0.006 0.000 0.205 222 L C 0.159 176.572 176.870 -0.760 0.000 1.073 222 L CA 1.844 56.321 54.840 -0.605 0.000 0.745 222 L CB -0.364 41.225 42.059 -0.783 0.000 0.900 222 L HN 0.595 nan 8.230 nan 0.000 0.435 223 F N 1.401 121.182 119.950 -0.281 0.000 2.449 223 F HA 0.411 4.942 4.527 0.008 0.000 0.344 223 F C -2.065 173.367 175.800 -0.614 0.000 1.180 223 F CA -2.621 55.192 58.000 -0.311 0.000 1.209 223 F CB 0.158 39.074 39.000 -0.140 0.000 1.440 223 F HN 0.037 nan 8.300 nan 0.000 0.526 224 P HA 0.142 nan 4.420 nan 0.000 0.225 224 P C 0.618 177.378 177.300 -0.900 0.000 1.813 224 P CA 0.106 62.191 63.100 -1.692 0.000 1.013 224 P CB 0.328 31.184 31.700 -1.406 0.000 1.961 225 G N 1.367 109.891 108.800 -0.461 0.000 2.353 225 G HA2 0.134 4.097 3.960 0.006 0.000 0.239 225 G HA3 0.134 4.097 3.960 0.006 0.000 0.239 225 G C 1.072 176.106 174.900 0.223 0.000 1.295 225 G CA -0.167 44.922 45.100 -0.020 0.000 0.884 225 G HN 0.364 nan 8.290 nan 0.000 0.537 226 S N 0.117 115.901 115.700 0.141 0.000 2.524 226 S HA 0.180 4.654 4.470 0.006 0.000 0.216 226 S C 0.447 175.140 174.600 0.154 0.000 0.987 226 S CA 0.587 58.894 58.200 0.178 0.000 0.909 226 S CB -0.023 63.241 63.200 0.106 0.000 0.781 226 S HN 0.832 nan 8.310 nan 0.000 0.521 227 D N -2.231 118.251 120.400 0.136 0.000 2.713 227 D HA 0.241 4.885 4.640 0.006 0.000 0.306 227 D C 0.270 176.657 176.300 0.145 0.000 1.299 227 D CA -0.939 53.142 54.000 0.136 0.000 0.823 227 D CB -0.242 40.624 40.800 0.110 0.000 1.353 227 D HN -0.152 nan 8.370 nan 0.000 0.447 228 Y N 0.386 120.702 120.300 0.028 0.000 2.081 228 Y HA -0.165 4.387 4.550 0.004 0.000 0.280 228 Y C 1.743 177.638 175.900 -0.007 0.000 1.163 228 Y CA 1.808 59.912 58.100 0.005 0.000 1.135 228 Y CB -0.152 38.303 38.460 -0.009 0.000 0.970 228 Y HN 0.397 nan 8.280 nan 0.000 0.498 229 I N 0.403 121.055 120.570 0.136 0.000 2.226 229 I HA -0.274 3.900 4.170 0.006 0.000 0.245 229 I C 2.167 178.259 176.117 -0.042 0.000 1.100 229 I CA 1.875 63.195 61.300 0.033 0.000 1.374 229 I CB -1.556 36.502 38.000 0.097 0.000 1.057 229 I HN 0.317 nan 8.210 nan 0.000 0.413 230 D N 0.253 120.649 120.400 -0.006 0.000 2.123 230 D HA -0.253 4.390 4.640 0.006 0.000 0.196 230 D C 2.179 178.443 176.300 -0.061 0.000 0.992 230 D CA 1.269 55.257 54.000 -0.020 0.000 0.833 230 D CB 0.135 40.940 40.800 0.009 0.000 0.954 230 D HN 0.196 nan 8.370 nan 0.000 0.455 231 Q N -0.041 119.711 119.800 -0.079 0.000 2.002 231 Q HA -0.088 4.256 4.340 0.006 0.000 0.204 231 Q C 2.230 178.094 176.000 -0.227 0.000 0.988 231 Q CA 1.462 57.191 55.803 -0.122 0.000 0.843 231 Q CB -0.417 28.259 28.738 -0.103 0.000 0.908 231 Q HN 0.389 nan 8.270 nan 0.000 0.420 232 L N 0.245 121.283 121.223 -0.309 0.000 2.083 232 L HA -0.203 4.140 4.340 0.006 0.000 0.209 232 L C 2.566 179.311 176.870 -0.208 0.000 1.083 232 L CA 1.637 56.290 54.840 -0.312 0.000 0.752 232 L CB -0.569 41.279 42.059 -0.352 0.000 0.899 232 L HN 0.284 nan 8.230 nan 0.000 0.433 233 K N 0.524 120.840 120.400 -0.141 0.000 2.032 233 K HA -0.209 4.115 4.320 0.006 0.000 0.209 233 K C 2.298 178.851 176.600 -0.079 0.000 1.048 233 K CA 1.497 57.732 56.287 -0.086 0.000 0.927 233 K CB 0.012 32.483 32.500 -0.049 0.000 0.712 233 K HN 0.193 nan 8.250 nan 0.000 0.441 234 R N 0.299 120.751 120.500 -0.080 0.000 2.081 234 R HA -0.067 4.277 4.340 0.006 0.000 0.235 234 R C 2.409 178.653 176.300 -0.093 0.000 1.131 234 R CA 1.587 57.686 56.100 -0.003 0.000 0.960 234 R CB -0.358 29.987 30.300 0.075 0.000 0.856 234 R HN 0.252 nan 8.270 nan 0.000 0.436 235 I N 0.705 121.004 120.570 -0.451 0.000 2.127 235 I HA -0.334 3.840 4.170 0.006 0.000 0.241 235 I C 2.357 178.330 176.117 -0.239 0.000 1.075 235 I CA 1.605 62.469 61.300 -0.727 0.000 1.334 235 I CB -0.173 37.452 38.000 -0.625 0.000 1.040 235 I HN 0.188 nan 8.210 nan 0.000 0.405 236 M N -0.381 119.126 119.600 -0.155 0.000 2.476 236 M HA -0.144 4.339 4.480 0.006 0.000 0.262 236 M C 1.689 177.982 176.300 -0.012 0.000 1.079 236 M CA 1.288 56.550 55.300 -0.065 0.000 1.104 236 M CB -0.364 32.196 32.600 -0.066 0.000 1.409 236 M HN 0.220 nan 8.290 nan 0.000 0.467 237 E N -0.372 119.828 120.200 0.001 0.000 2.427 237 E HA -0.064 4.290 4.350 0.006 0.000 0.196 237 E C 1.692 178.329 176.600 0.063 0.000 1.028 237 E CA 0.511 56.927 56.400 0.027 0.000 0.864 237 E CB 0.358 30.071 29.700 0.022 0.000 0.813 237 E HN 0.328 nan 8.360 nan 0.000 0.514 238 V N -0.083 119.905 119.914 0.124 0.000 2.911 238 V HA -0.070 4.054 4.120 0.006 0.000 0.237 238 V C 1.800 177.976 176.094 0.137 0.000 1.156 238 V CA 0.863 63.256 62.300 0.154 0.000 1.180 238 V CB 0.990 32.996 31.823 0.306 0.000 0.932 238 V HN 0.222 nan 8.190 nan 0.000 0.483 239 V N -0.989 119.017 119.914 0.154 0.000 3.596 239 V HA 0.701 4.824 4.120 0.006 0.000 0.289 239 V C 0.806 176.953 176.094 0.088 0.000 1.336 239 V CA 0.187 62.577 62.300 0.150 0.000 1.137 239 V CB -0.894 31.077 31.823 0.247 0.000 0.966 239 V HN 0.790 nan 8.190 nan 0.000 0.428 240 G N 1.172 110.006 108.800 0.056 0.000 2.781 240 G HA2 -0.088 3.875 3.960 0.006 0.000 0.683 240 G HA3 -0.088 3.875 3.960 0.006 0.000 0.683 240 G C -0.149 174.761 174.900 0.016 0.000 1.390 240 G CA -0.196 44.923 45.100 0.033 0.000 0.850 240 G HN 1.438 nan 8.290 nan 0.000 0.557 241 T N -0.368 114.191 114.554 0.009 0.000 2.813 241 T HA 0.567 4.920 4.350 0.006 0.000 0.297 241 T C -2.084 172.624 174.700 0.014 0.000 1.036 241 T CA -0.553 61.549 62.100 0.003 0.000 1.044 241 T CB 1.093 69.960 68.868 -0.002 0.000 0.993 241 T HN 0.547 nan 8.240 nan 0.000 0.535 242 P HA 0.196 nan 4.420 nan 0.000 0.267 242 P C 0.160 177.468 177.300 0.014 0.000 1.205 242 P CA -0.328 62.791 63.100 0.032 0.000 0.765 242 P CB 0.345 32.070 31.700 0.042 0.000 0.828 243 S N 4.055 119.768 115.700 0.021 0.000 2.584 243 S HA 0.144 4.617 4.470 0.006 0.000 0.270 243 S C -1.498 173.092 174.600 -0.016 0.000 1.346 243 S CA -0.699 57.505 58.200 0.007 0.000 1.018 243 S CB -0.178 63.033 63.200 0.018 0.000 0.899 243 S HN 0.250 nan 8.310 nan 0.000 0.542 244 P HA -0.156 nan 4.420 nan 0.000 0.217 244 P C 1.436 178.700 177.300 -0.059 0.000 1.148 244 P CA 1.501 64.574 63.100 -0.045 0.000 0.828 244 P CB 0.016 31.695 31.700 -0.037 0.000 0.783 245 E N -0.052 120.122 120.200 -0.044 0.000 2.047 245 E HA -0.136 4.218 4.350 0.006 0.000 0.191 245 E C 1.818 178.361 176.600 -0.094 0.000 0.987 245 E CA 1.510 57.875 56.400 -0.058 0.000 0.799 245 E CB -0.358 29.327 29.700 -0.025 0.000 0.752 245 E HN 0.135 nan 8.360 nan 0.000 0.449 246 V N 0.032 119.914 119.914 -0.054 0.000 2.871 246 V HA -0.098 4.025 4.120 0.006 0.000 0.256 246 V C 2.162 178.146 176.094 -0.183 0.000 1.082 246 V CA 1.121 63.375 62.300 -0.077 0.000 1.105 246 V CB -0.163 31.753 31.823 0.156 0.000 0.713 246 V HN 0.259 nan 8.190 nan 0.000 0.473 247 L N 1.134 122.284 121.223 -0.122 0.000 2.109 247 L HA 0.233 4.576 4.340 0.006 0.000 0.207 247 L C 2.673 179.423 176.870 -0.201 0.000 1.086 247 L CA 2.133 56.894 54.840 -0.133 0.000 0.760 247 L CB -0.788 41.215 42.059 -0.094 0.000 0.910 247 L HN 0.335 nan 8.230 nan 0.000 0.437 248 A N -0.730 121.972 122.820 -0.195 0.000 1.969 248 A HA -0.203 4.120 4.320 0.006 0.000 0.218 248 A C 2.300 179.713 177.584 -0.285 0.000 1.169 248 A CA 1.693 53.612 52.037 -0.197 0.000 0.635 248 A CB -0.435 18.475 19.000 -0.150 0.000 0.810 248 A HN 0.447 nan 8.150 nan 0.000 0.445 249 K N -0.632 119.516 120.400 -0.421 0.000 2.097 249 K HA -0.109 4.215 4.320 0.006 0.000 0.206 249 K C 2.153 178.245 176.600 -0.847 0.000 1.049 249 K CA 1.568 57.473 56.287 -0.635 0.000 0.933 249 K CB -0.667 31.308 32.500 -0.875 0.000 0.717 249 K HN 0.512 nan 8.250 nan 0.000 0.442 250 I N -0.084 119.947 120.570 -0.898 0.000 2.233 250 I HA -0.139 4.034 4.170 0.006 0.000 0.243 250 I C 2.364 178.329 176.117 -0.252 0.000 1.093 250 I CA 2.142 63.037 61.300 -0.675 0.000 1.380 250 I CB -1.164 36.680 38.000 -0.260 0.000 1.067 250 I HN 0.134 nan 8.210 nan 0.000 0.413 251 S N 0.534 116.116 115.700 -0.196 0.000 2.447 251 S HA -0.179 4.295 4.470 0.006 0.000 0.233 251 S C 2.425 176.969 174.600 -0.094 0.000 1.006 251 S CA 1.953 60.095 58.200 -0.096 0.000 0.957 251 S CB -0.644 62.498 63.200 -0.097 0.000 0.773 251 S HN 1.032 nan 8.310 nan 0.000 0.507 252 S N 0.448 116.059 115.700 -0.149 0.000 2.481 252 S HA 0.009 4.482 4.470 0.006 0.000 0.231 252 S C 1.469 176.028 174.600 -0.069 0.000 0.996 252 S CA 0.582 58.710 58.200 -0.120 0.000 0.942 252 S CB -0.194 62.906 63.200 -0.167 0.000 0.768 252 S HN 0.577 nan 8.310 nan 0.000 0.520 253 E N 0.408 120.578 120.200 -0.049 0.000 2.121 253 E HA 0.178 4.531 4.350 0.006 0.000 0.194 253 E C 0.359 177.029 176.600 0.117 0.000 0.940 253 E CA 0.437 56.870 56.400 0.056 0.000 0.884 253 E CB -0.173 29.596 29.700 0.116 0.000 0.874 253 E HN 0.588 nan 8.360 nan 0.000 0.471 254 H N -0.710 118.377 119.070 0.029 0.000 2.759 254 H HA 0.452 5.010 4.556 0.003 0.000 0.354 254 H C -1.135 174.226 175.328 0.055 0.000 1.074 254 H CA -0.320 55.759 56.048 0.052 0.000 1.226 254 H CB 2.022 31.835 29.762 0.084 0.000 1.648 254 H HN 0.074 nan 8.280 nan 0.000 0.529 255 A N 5.115 127.843 122.820 -0.153 0.000 2.958 255 A HA 0.045 4.368 4.320 0.006 0.000 0.247 255 A C 1.593 179.315 177.584 0.230 0.000 1.679 255 A CA 0.047 52.111 52.037 0.046 0.000 1.345 255 A CB -0.816 18.179 19.000 -0.008 0.000 1.013 255 A HN 0.715 nan 8.150 nan 0.000 0.641 256 R N -0.099 120.632 120.500 0.386 0.000 2.334 256 R HA -0.029 4.315 4.340 0.006 0.000 0.216 256 R C 1.120 177.553 176.300 0.222 0.000 0.905 256 R CA 1.143 57.452 56.100 0.348 0.000 1.064 256 R CB -0.028 30.467 30.300 0.325 0.000 1.046 256 R HN 0.591 nan 8.270 nan 0.000 0.508 257 T N -1.763 112.892 114.554 0.168 0.000 3.155 257 T HA -0.077 4.276 4.350 0.006 0.000 0.264 257 T C 1.162 175.845 174.700 -0.030 0.000 1.160 257 T CA 0.641 62.766 62.100 0.042 0.000 1.075 257 T CB -0.283 68.554 68.868 -0.051 0.000 0.921 257 T HN 0.235 nan 8.240 nan 0.000 0.533 258 Y N 0.238 120.564 120.300 0.044 0.000 2.490 258 Y HA 0.380 4.931 4.550 0.003 0.000 0.285 258 Y C 2.066 177.986 175.900 0.034 0.000 1.117 258 Y CA -0.229 57.889 58.100 0.030 0.000 1.262 258 Y CB -0.026 38.448 38.460 0.025 0.000 1.043 258 Y HN 0.222 nan 8.280 nan 0.000 0.553 259 I N 0.080 120.754 120.570 0.174 0.000 2.439 259 I HA -0.258 3.915 4.170 0.006 0.000 0.251 259 I C 1.537 177.693 176.117 0.066 0.000 1.139 259 I CA 1.067 62.434 61.300 0.113 0.000 1.438 259 I CB 0.014 38.078 38.000 0.107 0.000 1.085 259 I HN 0.264 nan 8.210 nan 0.000 0.427 260 Q N 0.096 119.922 119.800 0.044 0.000 2.437 260 Q HA -0.113 4.230 4.340 0.006 0.000 0.210 260 Q C 2.166 178.159 176.000 -0.011 0.000 0.972 260 Q CA 0.917 56.726 55.803 0.010 0.000 0.903 260 Q CB -0.375 28.363 28.738 0.000 0.000 0.967 260 Q HN 0.437 nan 8.270 nan 0.000 0.486 261 S N 1.179 116.869 115.700 -0.017 0.000 2.370 261 S HA -0.103 4.371 4.470 0.006 0.000 0.226 261 S C 1.979 176.575 174.600 -0.006 0.000 1.033 261 S CA 0.854 59.035 58.200 -0.031 0.000 1.011 261 S CB -0.159 63.033 63.200 -0.013 0.000 0.852 261 S HN 0.306 nan 8.310 nan 0.000 0.457 262 L N 1.135 122.366 121.223 0.013 0.000 2.005 262 L HA -0.001 4.343 4.340 0.006 0.000 0.207 262 L C -1.483 175.390 176.870 0.005 0.000 1.072 262 L CA 0.664 55.511 54.840 0.013 0.000 0.744 262 L CB -1.207 40.864 42.059 0.021 0.000 0.895 262 L HN 0.274 nan 8.230 nan 0.000 0.433 263 P HA 0.297 nan 4.420 nan 0.000 0.301 263 P C -2.627 174.670 177.300 -0.004 0.000 1.348 263 P CA -1.621 61.479 63.100 -0.000 0.000 0.826 263 P CB 1.009 32.708 31.700 -0.000 0.000 0.945 264 P HA 0.491 nan 4.420 nan 0.000 0.304 264 P C -0.893 176.406 177.300 -0.001 0.000 1.366 264 P CA -0.515 62.582 63.100 -0.004 0.000 0.859 264 P CB 1.184 32.881 31.700 -0.006 0.000 0.961 265 M N 2.671 122.271 119.600 0.001 0.000 2.378 265 M HA 0.653 5.137 4.480 0.006 0.000 0.289 265 M C -3.086 173.219 176.300 0.010 0.000 1.136 265 M CA -2.343 52.960 55.300 0.004 0.000 0.917 265 M CB 3.060 35.662 32.600 0.003 0.000 1.669 265 M HN -0.031 nan 8.290 nan 0.000 0.461 266 P HA 0.148 nan 4.420 nan 0.000 0.274 266 P C -1.229 176.086 177.300 0.025 0.000 1.246 266 P CA -0.137 62.974 63.100 0.018 0.000 0.795 266 P CB 0.374 32.083 31.700 0.015 0.000 1.006 267 Q N 0.565 120.386 119.800 0.035 0.000 2.392 267 Q HA 0.191 4.535 4.340 0.006 0.000 0.262 267 Q C 0.041 176.062 176.000 0.036 0.000 1.003 267 Q CA -0.427 55.404 55.803 0.047 0.000 0.888 267 Q CB 0.131 28.907 28.738 0.063 0.000 1.260 267 Q HN 0.212 nan 8.270 nan 0.000 0.435 268 K N 1.788 122.210 120.400 0.036 0.000 2.295 268 K HA 0.061 4.384 4.320 0.006 0.000 0.270 268 K C -0.409 176.202 176.600 0.019 0.000 1.011 268 K CA -0.378 55.918 56.287 0.015 0.000 0.953 268 K CB 0.537 33.035 32.500 -0.004 0.000 0.956 268 K HN 0.664 nan 8.250 nan 0.000 0.477 269 D N 2.903 123.307 120.400 0.008 0.000 2.389 269 D HA -0.046 4.597 4.640 0.006 0.000 0.263 269 D C 0.993 177.296 176.300 0.005 0.000 1.255 269 D CA 0.205 54.212 54.000 0.012 0.000 0.914 269 D CB 0.464 41.267 40.800 0.006 0.000 1.116 269 D HN 0.367 nan 8.370 nan 0.000 0.502 270 L N 3.050 124.295 121.223 0.037 0.000 2.362 270 L HA -0.119 4.225 4.340 0.006 0.000 0.219 270 L C 2.289 179.204 176.870 0.075 0.000 1.134 270 L CA 0.368 55.247 54.840 0.065 0.000 0.807 270 L CB -0.225 41.944 42.059 0.184 0.000 0.927 270 L HN 0.362 nan 8.230 nan 0.000 0.447 271 S N -0.444 115.288 115.700 0.054 0.000 2.442 271 S HA -0.147 4.327 4.470 0.006 0.000 0.236 271 S C 2.096 176.696 174.600 -0.001 0.000 1.007 271 S CA 1.486 59.713 58.200 0.045 0.000 0.965 271 S CB -0.036 63.182 63.200 0.029 0.000 0.773 271 S HN 0.643 nan 8.310 nan 0.000 0.504 272 S N -0.084 115.588 115.700 -0.046 0.000 2.501 272 S HA 0.147 4.620 4.470 0.006 0.000 0.220 272 S C 1.458 175.960 174.600 -0.163 0.000 0.997 272 S CA 0.200 58.353 58.200 -0.079 0.000 0.919 272 S CB -0.339 62.822 63.200 -0.065 0.000 0.778 272 S HN 0.461 nan 8.310 nan 0.000 0.523 273 I N 0.064 120.457 120.570 -0.295 0.000 2.585 273 I HA 0.225 4.399 4.170 0.006 0.000 0.254 273 I C 0.213 175.965 176.117 -0.610 0.000 1.129 273 I CA 0.689 61.641 61.300 -0.580 0.000 1.455 273 I CB -0.244 37.177 38.000 -0.966 0.000 1.111 273 I HN 0.154 nan 8.210 nan 0.000 0.433 274 F N 2.034 121.940 119.950 -0.073 0.000 2.732 274 F HA 0.389 4.920 4.527 0.007 0.000 0.312 274 F C 0.825 176.594 175.800 -0.051 0.000 1.240 274 F CA -0.733 57.224 58.000 -0.072 0.000 1.211 274 F CB -0.492 38.453 39.000 -0.091 0.000 1.331 274 F HN -0.181 nan 8.300 nan 0.000 0.537 275 R N 0.181 120.713 120.500 0.053 0.000 2.438 275 R HA 0.422 4.765 4.340 0.006 0.000 0.287 275 R C 1.256 177.582 176.300 0.043 0.000 1.077 275 R CA 0.899 57.018 56.100 0.032 0.000 1.034 275 R CB 0.502 30.798 30.300 -0.006 0.000 0.993 275 R HN 0.710 nan 8.270 nan 0.000 0.459 276 G N 1.765 110.587 108.800 0.038 0.000 2.159 276 G HA2 -0.302 3.662 3.960 0.006 0.000 0.256 276 G HA3 -0.302 3.662 3.960 0.006 0.000 0.256 276 G C 0.005 174.932 174.900 0.045 0.000 0.977 276 G CA 0.185 45.306 45.100 0.036 0.000 0.652 276 G HN 0.849 nan 8.290 nan 0.000 0.531 277 A N -0.363 122.491 122.820 0.055 0.000 2.271 277 A HA 0.675 4.998 4.320 0.006 0.000 0.288 277 A C 0.645 178.247 177.584 0.031 0.000 1.094 277 A CA 0.120 52.183 52.037 0.043 0.000 0.828 277 A CB 0.392 19.414 19.000 0.036 0.000 1.091 277 A HN 0.689 nan 8.150 nan 0.000 0.493 278 N N 0.654 119.376 118.700 0.036 0.000 2.411 278 N HA 0.049 4.792 4.740 0.006 0.000 0.261 278 N C -1.881 173.633 175.510 0.008 0.000 1.248 278 N CA -1.330 51.752 53.050 0.054 0.000 0.885 278 N CB 0.807 39.385 38.487 0.152 0.000 1.062 278 N HN 0.155 nan 8.380 nan 0.000 0.471 279 P HA -0.079 nan 4.420 nan 0.000 0.219 279 P C 1.323 178.623 177.300 0.000 0.000 1.146 279 P CA 0.983 64.088 63.100 0.009 0.000 0.808 279 P CB 0.282 31.994 31.700 0.021 0.000 0.779 280 L N -1.497 119.746 121.223 0.033 0.000 2.156 280 L HA -0.073 4.271 4.340 0.006 0.000 0.208 280 L C 2.417 179.183 176.870 -0.172 0.000 1.095 280 L CA 1.152 56.044 54.840 0.086 0.000 0.770 280 L CB -0.960 41.230 42.059 0.219 0.000 0.914 280 L HN -0.042 nan 8.230 nan 0.000 0.439 281 A N 0.470 123.042 122.820 -0.412 0.000 1.873 281 A HA -0.144 4.179 4.320 0.006 0.000 0.215 281 A C 2.213 179.466 177.584 -0.552 0.000 1.186 281 A CA 1.269 52.778 52.037 -0.879 0.000 0.616 281 A CB -0.538 18.027 19.000 -0.726 0.000 0.823 281 A HN 0.295 nan 8.150 nan 0.000 0.442 282 I N -0.155 120.229 120.570 -0.310 0.000 2.127 282 I HA -0.279 3.895 4.170 0.006 0.000 0.241 282 I C 2.426 178.461 176.117 -0.137 0.000 1.075 282 I CA 1.925 63.120 61.300 -0.176 0.000 1.334 282 I CB -0.440 37.543 38.000 -0.028 0.000 1.040 282 I HN 0.469 nan 8.210 nan 0.000 0.405 283 D N 0.989 121.333 120.400 -0.094 0.000 2.123 283 D HA -0.224 4.420 4.640 0.006 0.000 0.196 283 D C 2.200 178.421 176.300 -0.130 0.000 0.992 283 D CA 1.444 55.425 54.000 -0.031 0.000 0.833 283 D CB 0.143 40.997 40.800 0.091 0.000 0.954 283 D HN 0.192 nan 8.370 nan 0.000 0.455 284 L N 0.855 121.846 121.223 -0.386 0.000 2.056 284 L HA -0.061 4.282 4.340 0.006 0.000 0.207 284 L C 2.446 179.110 176.870 -0.343 0.000 1.078 284 L CA 1.128 55.611 54.840 -0.595 0.000 0.749 284 L CB -0.585 40.895 42.059 -0.965 0.000 0.901 284 L HN 0.060 nan 8.230 nan 0.000 0.433 285 L N -0.466 120.547 121.223 -0.349 0.000 2.127 285 L HA -0.148 4.195 4.340 0.006 0.000 0.211 285 L C 2.301 179.093 176.870 -0.130 0.000 1.089 285 L CA 1.225 55.900 54.840 -0.275 0.000 0.757 285 L CB -1.129 40.684 42.059 -0.410 0.000 0.899 285 L HN 0.489 nan 8.230 nan 0.000 0.434 286 G N -0.780 107.971 108.800 -0.081 0.000 2.744 286 G HA2 -0.118 3.845 3.960 0.006 0.000 0.211 286 G HA3 -0.118 3.845 3.960 0.006 0.000 0.211 286 G C 1.578 176.485 174.900 0.011 0.000 1.143 286 G CA -0.057 45.041 45.100 -0.004 0.000 0.788 286 G HN 0.331 nan 8.290 nan 0.000 0.534 287 R N -0.813 119.677 120.500 -0.018 0.000 2.397 287 R HA 0.375 4.719 4.340 0.006 0.000 0.241 287 R C 1.716 178.036 176.300 0.033 0.000 0.914 287 R CA 0.015 56.127 56.100 0.019 0.000 1.071 287 R CB 0.222 30.533 30.300 0.018 0.000 1.116 287 R HN 0.362 nan 8.270 nan 0.000 0.524 288 M N -0.391 119.210 119.600 0.002 0.000 2.777 288 M HA 0.170 4.653 4.480 0.006 0.000 0.244 288 M C 0.505 176.823 176.300 0.029 0.000 1.457 288 M CA 0.443 55.753 55.300 0.017 0.000 1.174 288 M CB 0.468 33.038 32.600 -0.050 0.000 1.321 288 M HN -0.055 nan 8.290 nan 0.000 0.546 289 L N 2.953 124.137 121.223 -0.066 0.000 2.480 289 L HA 0.244 4.587 4.340 0.006 0.000 0.243 289 L C -0.962 176.020 176.870 0.186 0.000 1.315 289 L CA -0.470 54.289 54.840 -0.135 0.000 1.231 289 L CB -0.593 41.340 42.059 -0.209 0.000 1.444 289 L HN -0.021 nan 8.230 nan 0.000 0.409 290 V N 1.183 121.310 119.914 0.355 0.000 2.531 290 V HA 0.131 4.254 4.120 0.006 0.000 0.301 290 V C 0.757 177.052 176.094 0.335 0.000 1.034 290 V CA -0.628 61.846 62.300 0.291 0.000 0.865 290 V CB 2.452 34.385 31.823 0.183 0.000 0.995 290 V HN 0.341 nan 8.190 nan 0.000 0.424 291 L N 2.592 123.952 121.223 0.229 0.000 2.017 291 L HA 0.041 4.385 4.340 0.006 0.000 0.208 291 L C 1.145 178.065 176.870 0.082 0.000 1.073 291 L CA 1.792 56.678 54.840 0.077 0.000 0.745 291 L CB -0.277 41.815 42.059 0.055 0.000 0.894 291 L HN 0.845 nan 8.230 nan 0.000 0.432 292 D N -1.235 119.246 120.400 0.135 0.000 2.358 292 D HA 0.007 4.650 4.640 0.006 0.000 0.258 292 D C 1.449 177.842 176.300 0.155 0.000 1.223 292 D CA 0.802 54.898 54.000 0.160 0.000 0.886 292 D CB 1.046 41.922 40.800 0.126 0.000 1.120 292 D HN 0.377 nan 8.370 nan 0.000 0.482 293 S N 2.738 118.545 115.700 0.178 0.000 2.406 293 S HA -0.199 4.274 4.470 0.006 0.000 0.228 293 S C 1.220 175.903 174.600 0.139 0.000 1.020 293 S CA 0.763 59.051 58.200 0.145 0.000 0.965 293 S CB -0.131 63.151 63.200 0.137 0.000 0.798 293 S HN 0.585 nan 8.310 nan 0.000 0.488 294 D N 0.762 121.243 120.400 0.135 0.000 2.324 294 D HA -0.008 4.636 4.640 0.006 0.000 0.235 294 D C 1.333 177.690 176.300 0.095 0.000 1.095 294 D CA 0.244 54.307 54.000 0.106 0.000 0.871 294 D CB -0.446 40.409 40.800 0.092 0.000 0.906 294 D HN 0.563 nan 8.370 nan 0.000 0.522 295 Q N -0.443 119.420 119.800 0.105 0.000 2.247 295 Q HA 0.193 4.536 4.340 0.006 0.000 0.211 295 Q C 0.150 176.212 176.000 0.103 0.000 0.861 295 Q CA -0.310 55.551 55.803 0.096 0.000 0.949 295 Q CB 0.956 29.750 28.738 0.094 0.000 1.115 295 Q HN 0.157 nan 8.270 nan 0.000 0.507 296 R N 1.381 121.952 120.500 0.118 0.000 2.389 296 R HA 0.138 4.481 4.340 0.006 0.000 0.295 296 R C 0.115 176.479 176.300 0.107 0.000 1.075 296 R CA -0.261 55.912 56.100 0.122 0.000 1.005 296 R CB 0.797 31.188 30.300 0.152 0.000 0.987 296 R HN -0.041 nan 8.270 nan 0.000 0.452 297 V N 0.872 120.845 119.914 0.098 0.000 2.999 297 V HA 0.068 4.192 4.120 0.006 0.000 0.307 297 V C 0.738 176.899 176.094 0.111 0.000 1.084 297 V CA -0.709 61.651 62.300 0.100 0.000 1.155 297 V CB 1.061 32.944 31.823 0.099 0.000 0.975 297 V HN 0.890 nan 8.190 nan 0.000 0.490 298 S N 2.974 118.742 115.700 0.113 0.000 2.624 298 S HA 0.569 5.043 4.470 0.006 0.000 0.263 298 S C 1.334 176.010 174.600 0.128 0.000 1.287 298 S CA -0.134 58.145 58.200 0.131 0.000 0.990 298 S CB 1.230 64.502 63.200 0.121 0.000 0.950 298 S HN 1.705 nan 8.310 nan 0.000 0.561 299 A N 1.512 124.417 122.820 0.142 0.000 1.933 299 A HA 0.129 4.453 4.320 0.006 0.000 0.218 299 A C 2.382 179.998 177.584 0.054 0.000 1.175 299 A CA 1.809 53.884 52.037 0.064 0.000 0.628 299 A CB -1.678 17.314 19.000 -0.014 0.000 0.814 299 A HN 1.344 nan 8.150 nan 0.000 0.444 300 A N -0.577 122.295 122.820 0.086 0.000 1.902 300 A HA -0.111 4.212 4.320 0.006 0.000 0.217 300 A C 1.943 179.591 177.584 0.106 0.000 1.181 300 A CA 1.973 54.069 52.037 0.099 0.000 0.623 300 A CB -0.402 18.664 19.000 0.110 0.000 0.818 300 A HN 0.477 nan 8.150 nan 0.000 0.443 301 E N -0.206 120.058 120.200 0.108 0.000 2.072 301 E HA 0.055 4.409 4.350 0.006 0.000 0.190 301 E C 2.213 178.895 176.600 0.137 0.000 0.982 301 E CA 1.197 57.664 56.400 0.111 0.000 0.803 301 E CB -0.411 29.354 29.700 0.109 0.000 0.755 301 E HN 0.530 nan 8.360 nan 0.000 0.453 302 A N 0.373 123.285 122.820 0.153 0.000 1.972 302 A HA -0.153 4.171 4.320 0.006 0.000 0.219 302 A C 2.109 179.906 177.584 0.355 0.000 1.169 302 A CA 1.022 53.201 52.037 0.236 0.000 0.635 302 A CB -0.646 18.471 19.000 0.194 0.000 0.810 302 A HN 0.243 nan 8.150 nan 0.000 0.446 303 L N -1.051 120.276 121.223 0.173 0.000 2.191 303 L HA -0.171 4.172 4.340 0.006 0.000 0.212 303 L C 2.820 179.640 176.870 -0.084 0.000 1.103 303 L CA 0.910 55.832 54.840 0.138 0.000 0.769 303 L CB -0.324 41.800 42.059 0.108 0.000 0.908 303 L HN 0.442 nan 8.230 nan 0.000 0.438 304 A N -2.161 120.536 122.820 -0.206 0.000 2.169 304 A HA -0.089 4.235 4.320 0.006 0.000 0.212 304 A C 1.103 178.661 177.584 -0.043 0.000 1.153 304 A CA 0.012 51.817 52.037 -0.387 0.000 0.756 304 A CB -0.587 18.343 19.000 -0.117 0.000 0.813 304 A HN 0.335 nan 8.150 nan 0.000 0.471 305 H N 0.076 119.186 119.070 0.065 0.000 2.897 305 H HA 0.226 4.786 4.556 0.006 0.000 0.347 305 H C 1.474 176.827 175.328 0.042 0.000 1.068 305 H CA 0.467 56.555 56.048 0.066 0.000 1.426 305 H CB 1.012 30.820 29.762 0.076 0.000 1.410 305 H HN 0.173 nan 8.280 nan 0.000 0.597 306 A N 5.144 127.744 122.820 -0.368 0.000 2.076 306 A HA -0.256 4.067 4.320 0.006 0.000 0.220 306 A C 2.019 179.605 177.584 0.004 0.000 1.160 306 A CA 1.324 53.267 52.037 -0.157 0.000 0.653 306 A CB -0.872 17.997 19.000 -0.218 0.000 0.801 306 A HN 0.860 nan 8.150 nan 0.000 0.455 307 Y N -0.455 119.842 120.300 -0.005 0.000 2.207 307 Y HA -0.196 4.358 4.550 0.007 0.000 0.287 307 Y C 1.075 176.817 175.900 -0.265 0.000 1.156 307 Y CA 1.646 59.625 58.100 -0.201 0.000 1.182 307 Y CB -0.279 37.912 38.460 -0.447 0.000 0.979 307 Y HN 0.323 nan 8.280 nan 0.000 0.521 308 F N -0.772 119.299 119.950 0.203 0.000 2.645 308 F HA 0.157 4.687 4.527 0.005 0.000 0.300 308 F C 2.182 178.013 175.800 0.051 0.000 1.115 308 F CA 0.306 58.392 58.000 0.143 0.000 1.355 308 F CB -0.946 38.256 39.000 0.337 0.000 1.026 308 F HN 0.033 nan 8.300 nan 0.000 0.536 309 S N -0.919 114.842 115.700 0.102 0.000 2.507 309 S HA -0.223 4.251 4.470 0.006 0.000 0.235 309 S C 1.937 176.491 174.600 -0.077 0.000 0.988 309 S CA 0.861 59.093 58.200 0.053 0.000 0.944 309 S CB -0.253 62.954 63.200 0.012 0.000 0.762 309 S HN 0.383 nan 8.310 nan 0.000 0.526 310 Q N 0.646 120.309 119.800 -0.227 0.000 2.167 310 Q HA 0.026 4.369 4.340 0.006 0.000 0.202 310 Q C 0.994 176.620 176.000 -0.623 0.000 0.970 310 Q CA 1.655 57.147 55.803 -0.518 0.000 0.855 310 Q CB -0.346 27.902 28.738 -0.817 0.000 0.911 310 Q HN 0.845 nan 8.270 nan 0.000 0.438 311 Y N -2.478 117.717 120.300 -0.175 0.000 2.535 311 Y HA 0.198 4.751 4.550 0.006 0.000 0.264 311 Y C 0.337 176.005 175.900 -0.387 0.000 1.087 311 Y CA -0.317 57.532 58.100 -0.418 0.000 1.285 311 Y CB 0.097 38.041 38.460 -0.861 0.000 1.200 311 Y HN 0.050 nan 8.280 nan 0.000 0.514 312 H N 2.096 121.104 119.070 -0.104 0.000 3.107 312 H HA 0.109 4.669 4.556 0.006 0.000 0.301 312 H C -0.929 174.465 175.328 0.111 0.000 0.981 312 H CA 0.210 56.328 56.048 0.116 0.000 1.443 312 H CB 0.162 30.049 29.762 0.207 0.000 1.479 312 H HN 0.102 nan 8.280 nan 0.000 0.564 313 D N 6.236 126.515 120.400 -0.202 0.000 2.328 313 D HA 0.184 4.827 4.640 0.006 0.000 0.243 313 D C -2.229 173.963 176.300 -0.180 0.000 1.324 313 D CA -1.926 51.949 54.000 -0.209 0.000 0.966 313 D CB 1.334 42.120 40.800 -0.023 0.000 1.324 313 D HN 0.306 nan 8.370 nan 0.000 0.549 314 P HA -0.097 nan 4.420 nan 0.000 0.219 314 P C 0.782 178.092 177.300 0.016 0.000 1.146 314 P CA 1.004 64.060 63.100 -0.072 0.000 0.808 314 P CB 0.402 32.080 31.700 -0.037 0.000 0.779 315 E N -1.234 118.964 120.200 -0.003 0.000 2.358 315 E HA -0.112 4.241 4.350 0.006 0.000 0.195 315 E C 0.671 177.291 176.600 0.032 0.000 1.010 315 E CA 0.557 56.969 56.400 0.020 0.000 0.856 315 E CB -0.211 29.494 29.700 0.008 0.000 0.795 315 E HN 0.176 nan 8.360 nan 0.000 0.504 316 D N 0.490 120.914 120.400 0.040 0.000 2.670 316 D HA 0.066 4.710 4.640 0.006 0.000 0.255 316 D C -0.786 175.566 176.300 0.086 0.000 1.286 316 D CA 0.047 54.078 54.000 0.051 0.000 0.830 316 D CB 0.193 41.026 40.800 0.054 0.000 1.065 316 D HN -0.063 nan 8.370 nan 0.000 0.486 317 E N 1.053 121.318 120.200 0.109 0.000 3.374 317 E HA 0.250 4.604 4.350 0.006 0.000 0.223 317 E C -2.425 174.280 176.600 0.176 0.000 1.210 317 E CA -1.730 54.759 56.400 0.149 0.000 0.987 317 E CB 1.385 31.186 29.700 0.168 0.000 1.322 317 E HN 0.154 nan 8.360 nan 0.000 0.404 318 P HA -0.026 nan 4.420 nan 0.000 0.269 318 P C -0.120 177.406 177.300 0.376 0.000 1.209 318 P CA 0.121 63.369 63.100 0.247 0.000 0.776 318 P CB 0.868 32.703 31.700 0.225 0.000 0.876 319 E N 0.220 120.584 120.200 0.274 0.000 2.280 319 E HA 0.553 4.906 4.350 0.006 0.000 0.264 319 E C -0.366 176.304 176.600 0.116 0.000 1.064 319 E CA -0.783 55.728 56.400 0.185 0.000 0.900 319 E CB 1.265 31.025 29.700 0.100 0.000 1.123 319 E HN 0.465 nan 8.360 nan 0.000 0.418 320 A N 1.531 124.215 122.820 -0.226 0.000 2.322 320 A HA 0.351 4.675 4.320 0.006 0.000 0.327 320 A C -0.356 177.156 177.584 -0.120 0.000 1.134 320 A CA -0.563 51.229 52.037 -0.408 0.000 0.831 320 A CB 0.817 19.196 19.000 -1.036 0.000 1.288 320 A HN 0.600 nan 8.150 nan 0.000 0.472 321 E N 0.861 121.026 120.200 -0.058 0.000 2.366 321 E HA 0.282 4.635 4.350 0.006 0.000 0.266 321 E C -2.321 174.370 176.600 0.150 0.000 1.051 321 E CA -1.491 54.934 56.400 0.041 0.000 0.884 321 E CB 0.361 30.085 29.700 0.041 0.000 1.006 321 E HN 0.329 nan 8.360 nan 0.000 0.417 322 P HA -0.124 nan 4.420 nan 0.000 0.265 322 P C -0.997 176.337 177.300 0.056 0.000 1.193 322 P CA 0.372 63.514 63.100 0.070 0.000 0.765 322 P CB 0.144 31.862 31.700 0.031 0.000 0.823 323 Y N 2.664 122.816 120.300 -0.246 0.000 2.511 323 Y HA 0.016 4.569 4.550 0.006 0.000 0.332 323 Y C 0.534 176.294 175.900 -0.234 0.000 1.177 323 Y CA 0.029 57.802 58.100 -0.546 0.000 1.422 323 Y CB 0.202 38.321 38.460 -0.568 0.000 1.271 323 Y HN 0.356 nan 8.280 nan 0.000 0.550 324 D N 4.749 124.740 120.400 -0.683 0.000 2.313 324 D HA 0.119 4.763 4.640 0.006 0.000 0.239 324 D C 0.048 176.105 176.300 -0.406 0.000 1.142 324 D CA -0.191 53.573 54.000 -0.394 0.000 0.847 324 D CB 0.810 41.453 40.800 -0.262 0.000 1.082 324 D HN 0.585 nan 8.370 nan 0.000 0.480 325 E N 1.887 122.022 120.200 -0.109 0.000 2.474 325 E HA -0.036 4.317 4.350 0.006 0.000 0.195 325 E C 1.681 178.311 176.600 0.050 0.000 1.039 325 E CA 0.096 56.519 56.400 0.038 0.000 0.881 325 E CB 0.403 30.155 29.700 0.088 0.000 0.970 325 E HN 0.610 nan 8.360 nan 0.000 0.486 326 S N 0.152 115.856 115.700 0.007 0.000 2.368 326 S HA -0.126 4.348 4.470 0.006 0.000 0.225 326 S C 2.180 176.814 174.600 0.056 0.000 1.030 326 S CA 1.037 59.251 58.200 0.024 0.000 0.999 326 S CB -0.624 62.576 63.200 -0.001 0.000 0.844 326 S HN 0.047 nan 8.310 nan 0.000 0.459 327 V N 2.526 122.488 119.914 0.080 0.000 2.295 327 V HA -0.170 3.953 4.120 0.006 0.000 0.246 327 V C 2.639 178.866 176.094 0.222 0.000 1.049 327 V CA 2.299 64.670 62.300 0.118 0.000 1.024 327 V CB -0.855 31.075 31.823 0.179 0.000 0.648 327 V HN 0.567 nan 8.190 nan 0.000 0.447 328 E N -0.103 120.303 120.200 0.343 0.000 2.427 328 E HA 0.036 4.389 4.350 0.006 0.000 0.196 328 E C 2.062 178.831 176.600 0.283 0.000 1.028 328 E CA 0.742 57.418 56.400 0.460 0.000 0.864 328 E CB -0.198 29.720 29.700 0.364 0.000 0.813 328 E HN 0.594 nan 8.360 nan 0.000 0.514 329 A N 1.007 123.932 122.820 0.174 0.000 2.168 329 A HA -0.053 4.271 4.320 0.006 0.000 0.215 329 A C 0.896 178.540 177.584 0.100 0.000 1.152 329 A CA 0.615 52.719 52.037 0.112 0.000 0.716 329 A CB 0.131 19.172 19.000 0.068 0.000 0.794 329 A HN -0.086 nan 8.150 nan 0.000 0.465 330 K N 0.713 121.178 120.400 0.109 0.000 2.110 330 K HA 0.344 4.668 4.320 0.006 0.000 0.263 330 K C -0.681 175.974 176.600 0.092 0.000 0.975 330 K CA -0.444 55.876 56.287 0.054 0.000 0.895 330 K CB 1.259 33.748 32.500 -0.018 0.000 1.060 330 K HN 0.220 nan 8.250 nan 0.000 0.448 331 E N 2.024 122.255 120.200 0.052 0.000 2.259 331 E HA 0.104 4.457 4.350 0.006 0.000 0.281 331 E C -0.763 175.819 176.600 -0.029 0.000 1.037 331 E CA 0.107 56.550 56.400 0.072 0.000 0.854 331 E CB 0.565 30.295 29.700 0.049 0.000 1.051 331 E HN 0.261 nan 8.360 nan 0.000 0.409 332 R N 1.819 122.303 120.500 -0.027 0.000 2.771 332 R HA 0.378 4.722 4.340 0.006 0.000 0.274 332 R C -0.445 175.788 176.300 -0.112 0.000 0.987 332 R CA -0.854 55.065 56.100 -0.302 0.000 0.908 332 R CB 1.637 31.306 30.300 -1.051 0.000 1.213 332 R HN 0.694 nan 8.270 nan 0.000 0.468 333 T N -0.847 113.625 114.554 -0.137 0.000 2.766 333 T HA 0.040 4.394 4.350 0.006 0.000 0.295 333 T C 1.297 176.056 174.700 0.098 0.000 1.024 333 T CA -0.643 61.455 62.100 -0.003 0.000 1.018 333 T CB 0.563 69.413 68.868 -0.031 0.000 1.002 333 T HN 0.488 nan 8.240 nan 0.000 0.532 334 L N 0.589 121.910 121.223 0.164 0.000 2.043 334 L HA -0.090 4.253 4.340 0.006 0.000 0.212 334 L C 2.467 179.415 176.870 0.130 0.000 1.075 334 L CA 1.905 56.875 54.840 0.216 0.000 0.752 334 L CB -1.183 40.961 42.059 0.142 0.000 0.891 334 L HN 0.721 nan 8.230 nan 0.000 0.432 335 E N 0.078 120.293 120.200 0.023 0.000 2.106 335 E HA -0.205 4.148 4.350 0.006 0.000 0.192 335 E C 2.101 178.653 176.600 -0.081 0.000 0.984 335 E CA 1.500 57.875 56.400 -0.042 0.000 0.806 335 E CB -0.156 29.514 29.700 -0.050 0.000 0.750 335 E HN 0.714 nan 8.360 nan 0.000 0.458 336 E N -0.264 119.852 120.200 -0.140 0.000 2.072 336 E HA -0.161 4.193 4.350 0.006 0.000 0.191 336 E C 2.030 178.473 176.600 -0.261 0.000 0.985 336 E CA 0.821 57.069 56.400 -0.252 0.000 0.801 336 E CB -0.279 29.185 29.700 -0.393 0.000 0.750 336 E HN 0.339 nan 8.360 nan 0.000 0.452 337 W N 1.732 122.981 121.300 -0.085 0.000 2.338 337 W HA -0.172 4.491 4.660 0.006 0.000 0.304 337 W C 2.497 178.993 176.519 -0.038 0.000 1.212 337 W CA 0.841 58.141 57.345 -0.075 0.000 1.264 337 W CB -0.015 29.457 29.460 0.019 0.000 1.142 337 W HN 0.012 nan 8.180 nan 0.000 0.512 338 K N 0.937 121.384 120.400 0.079 0.000 2.032 338 K HA -0.231 4.092 4.320 0.006 0.000 0.209 338 K C 1.747 178.325 176.600 -0.037 0.000 1.048 338 K CA 1.867 57.982 56.287 -0.286 0.000 0.927 338 K CB -0.246 31.968 32.500 -0.476 0.000 0.712 338 K HN 0.142 nan 8.250 nan 0.000 0.441 339 E N 0.380 120.567 120.200 -0.022 0.000 2.106 339 E HA -0.156 4.198 4.350 0.006 0.000 0.192 339 E C 2.126 178.764 176.600 0.063 0.000 0.984 339 E CA 0.865 57.279 56.400 0.024 0.000 0.806 339 E CB -0.006 29.675 29.700 -0.032 0.000 0.750 339 E HN 0.301 nan 8.360 nan 0.000 0.458 340 L N 0.615 121.847 121.223 0.016 0.000 2.046 340 L HA -0.187 4.157 4.340 0.006 0.000 0.208 340 L C 2.536 179.569 176.870 0.271 0.000 1.077 340 L CA 1.321 56.177 54.840 0.026 0.000 0.747 340 L CB -0.369 41.518 42.059 -0.287 0.000 0.896 340 L HN 0.149 nan 8.230 nan 0.000 0.432 341 T N -1.778 113.016 114.554 0.401 0.000 2.777 341 T HA -0.228 4.126 4.350 0.006 0.000 0.266 341 T C 1.671 176.643 174.700 0.455 0.000 1.040 341 T CA 1.148 63.596 62.100 0.579 0.000 1.141 341 T CB -0.377 68.966 68.868 0.792 0.000 0.868 341 T HN 0.219 nan 8.240 nan 0.000 0.444 342 Y N 2.203 122.572 120.300 0.115 0.000 2.097 342 Y HA -0.195 4.359 4.550 0.006 0.000 0.282 342 Y C 2.720 178.545 175.900 -0.126 0.000 1.152 342 Y CA 1.559 59.468 58.100 -0.319 0.000 1.136 342 Y CB -0.775 37.395 38.460 -0.484 0.000 0.975 342 Y HN 0.074 nan 8.280 nan 0.000 0.498 343 Q N 0.520 120.299 119.800 -0.036 0.000 2.135 343 Q HA -0.212 4.131 4.340 0.006 0.000 0.204 343 Q C 2.118 178.116 176.000 -0.003 0.000 0.981 343 Q CA 2.141 57.894 55.803 -0.083 0.000 0.856 343 Q CB -0.381 28.356 28.738 -0.001 0.000 0.902 343 Q HN 0.506 nan 8.270 nan 0.000 0.425 344 E N -1.037 119.239 120.200 0.126 0.000 2.047 344 E HA -0.091 4.263 4.350 0.006 0.000 0.191 344 E C 1.867 178.572 176.600 0.176 0.000 0.987 344 E CA 1.216 57.729 56.400 0.189 0.000 0.799 344 E CB -0.321 29.561 29.700 0.304 0.000 0.752 344 E HN 0.217 nan 8.360 nan 0.000 0.449 345 V N 0.690 120.700 119.914 0.160 0.000 2.252 345 V HA -0.308 3.816 4.120 0.006 0.000 0.249 345 V C 2.405 178.550 176.094 0.085 0.000 1.056 345 V CA 2.082 64.468 62.300 0.142 0.000 1.022 345 V CB -0.538 31.386 31.823 0.169 0.000 0.641 345 V HN 0.315 nan 8.190 nan 0.000 0.445 346 L N 0.724 121.900 121.223 -0.078 0.000 2.141 346 L HA -0.098 4.246 4.340 0.006 0.000 0.209 346 L C 2.524 179.402 176.870 0.013 0.000 1.094 346 L CA 1.540 56.320 54.840 -0.099 0.000 0.763 346 L CB -0.704 41.163 42.059 -0.320 0.000 0.908 346 L HN 0.525 nan 8.230 nan 0.000 0.437 347 S N -0.792 114.933 115.700 0.042 0.000 2.515 347 S HA -0.147 4.326 4.470 0.006 0.000 0.231 347 S C 1.611 176.266 174.600 0.091 0.000 0.987 347 S CA 0.287 58.519 58.200 0.053 0.000 0.936 347 S CB -0.796 62.432 63.200 0.047 0.000 0.766 347 S HN 0.362 nan 8.310 nan 0.000 0.528 348 F N 3.000 122.969 119.950 0.033 0.000 2.788 348 F HA 0.215 4.746 4.527 0.006 0.000 0.300 348 F C 1.551 177.380 175.800 0.048 0.000 1.229 348 F CA 0.411 58.443 58.000 0.053 0.000 1.446 348 F CB -0.948 38.102 39.000 0.082 0.000 1.118 348 F HN 0.348 nan 8.300 nan 0.000 0.579 349 K N 0.000 120.476 120.400 0.127 0.000 2.780 349 K HA 0.000 4.323 4.320 0.006 0.000 0.191 349 K CA 0.000 56.348 56.287 0.101 0.000 0.838 349 K CB 0.000 32.537 32.500 0.062 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543