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 3dp9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAMQ QEVAILKDLI EDVQEVNQAG CTFYSGQIQG VDVVLLQSGI DATA SEQUENCE GKVSAALGTA LLISQYAPDV VINTGSAGGF DASLNVGDVV ISSEVRHHDA DATA SEQUENCE DVTAFGYEIG QMAGQPAAFK ADEKLMTVAE QALAQLPNTH AVRGLICTGD DATA SEQUENCE AFVCTAERQQ FIRQHFPSVV AVEMEASAIA QTCHQFKVPF VVVRAISDVA DATA SEQUENCE DKESPLSFEE FLPLAAKSSS AMVLKMVELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 5.354 125.769 120.400 0.025 0.000 2.507 2 K HA 0.676 5.660 4.320 1.107 0.000 0.251 2 K C -1.570 175.045 176.600 0.025 0.000 0.943 2 K CA -0.652 55.653 56.287 0.029 0.000 0.794 2 K CB 1.379 33.904 32.500 0.042 0.000 1.188 2 K HN 0.770 nan 8.250 nan 0.000 0.428 3 I N 3.215 123.797 120.570 0.020 0.000 2.321 3 I HA 0.276 5.110 4.170 1.107 0.000 0.291 3 I C 0.819 176.942 176.117 0.011 0.000 0.998 3 I CA -0.495 60.815 61.300 0.016 0.000 1.227 3 I CB 0.741 38.748 38.000 0.012 0.000 1.368 3 I HN 0.685 nan 8.210 nan 0.000 0.466 4 G N 7.088 115.895 108.800 0.013 0.000 2.390 4 G HA2 0.630 5.254 3.960 1.107 0.000 0.270 4 G HA3 0.630 5.254 3.960 1.107 0.000 0.270 4 G C -0.483 174.419 174.900 0.003 0.000 1.211 4 G CA -0.346 44.756 45.100 0.003 0.000 0.842 4 G HN 0.553 nan 8.290 nan 0.000 0.519 5 I N 2.072 122.636 120.570 -0.010 0.000 2.466 5 I HA 0.369 5.203 4.170 1.107 0.000 0.289 5 I C -0.530 175.573 176.117 -0.024 0.000 1.026 5 I CA -0.515 60.779 61.300 -0.009 0.000 1.078 5 I CB 2.186 40.179 38.000 -0.011 0.000 1.249 5 I HN 0.236 nan 8.210 nan 0.000 0.429 6 I N 5.288 125.846 120.570 -0.020 0.000 2.410 6 I HA 0.597 5.431 4.170 1.107 0.000 0.286 6 I C 0.265 176.366 176.117 -0.026 0.000 1.009 6 I CA -0.361 60.916 61.300 -0.038 0.000 1.111 6 I CB 1.882 39.857 38.000 -0.042 0.000 1.262 6 I HN 0.639 nan 8.210 nan 0.000 0.443 7 G N 2.976 111.757 108.800 -0.031 0.000 2.481 7 G HA2 0.623 5.247 3.960 1.107 0.000 0.315 7 G HA3 0.623 5.247 3.960 1.107 0.000 0.315 7 G C 0.264 175.154 174.900 -0.017 0.000 1.231 7 G CA -0.258 44.833 45.100 -0.014 0.000 0.968 7 G HN 0.677 nan 8.290 nan 0.000 0.482 8 A N 1.013 123.836 122.820 0.006 0.000 1.943 8 A HA 0.417 5.401 4.320 1.107 0.000 0.213 8 A C 1.250 178.844 177.584 0.017 0.000 1.181 8 A CA 0.630 52.670 52.037 0.006 0.000 0.653 8 A CB -0.137 18.878 19.000 0.023 0.000 0.833 8 A HN 0.572 nan 8.150 nan 0.000 0.451 9 M N -0.773 118.849 119.600 0.037 0.000 2.528 9 M HA 0.229 5.374 4.480 1.107 0.000 0.318 9 M C 1.145 177.457 176.300 0.020 0.000 1.195 9 M CA -0.575 54.751 55.300 0.043 0.000 1.000 9 M CB 1.264 33.915 32.600 0.085 0.000 1.615 9 M HN 0.319 nan 8.290 nan 0.000 0.469 10 Q N 1.399 121.209 119.800 0.017 0.000 2.061 10 Q HA -0.211 4.793 4.340 1.107 0.000 0.204 10 Q C 1.447 177.438 176.000 -0.016 0.000 0.984 10 Q CA 2.258 58.062 55.803 0.002 0.000 0.846 10 Q CB -0.013 28.729 28.738 0.007 0.000 0.902 10 Q HN 0.800 nan 8.270 nan 0.000 0.421 11 Q N 0.551 120.345 119.800 -0.011 0.000 2.135 11 Q HA -0.158 4.847 4.340 1.107 0.000 0.204 11 Q C 1.846 177.830 176.000 -0.025 0.000 0.981 11 Q CA 1.934 57.721 55.803 -0.027 0.000 0.856 11 Q CB -0.040 28.674 28.738 -0.040 0.000 0.902 11 Q HN 0.516 nan 8.270 nan 0.000 0.425 12 E N -0.546 119.650 120.200 -0.007 0.000 2.285 12 E HA -0.089 4.925 4.350 1.107 0.000 0.194 12 E C 1.627 178.213 176.600 -0.024 0.000 0.997 12 E CA 1.132 57.531 56.400 -0.003 0.000 0.845 12 E CB 0.238 29.953 29.700 0.025 0.000 0.782 12 E HN 0.396 nan 8.360 nan 0.000 0.491 13 V N -3.174 116.715 119.914 -0.041 0.000 3.565 13 V HA 0.326 5.110 4.120 1.107 0.000 0.260 13 V C 2.038 178.057 176.094 -0.125 0.000 1.231 13 V CA 0.592 62.846 62.300 -0.077 0.000 1.100 13 V CB 0.313 32.092 31.823 -0.074 0.000 0.807 13 V HN 0.125 nan 8.190 nan 0.000 0.454 14 A N 1.653 124.411 122.820 -0.102 0.000 1.883 14 A HA -0.090 4.894 4.320 1.107 0.000 0.217 14 A C 2.144 179.660 177.584 -0.114 0.000 1.186 14 A CA 2.369 54.335 52.037 -0.118 0.000 0.624 14 A CB -0.644 18.308 19.000 -0.079 0.000 0.822 14 A HN 0.549 nan 8.150 nan 0.000 0.444 15 I N -0.457 120.065 120.570 -0.081 0.000 2.127 15 I HA -0.278 4.557 4.170 1.107 0.000 0.241 15 I C 2.364 178.435 176.117 -0.076 0.000 1.075 15 I CA 1.381 62.642 61.300 -0.067 0.000 1.334 15 I CB -0.419 37.554 38.000 -0.045 0.000 1.040 15 I HN 0.284 nan 8.210 nan 0.000 0.405 16 L N 0.474 121.647 121.223 -0.083 0.000 2.141 16 L HA -0.183 4.821 4.340 1.107 0.000 0.209 16 L C 2.616 179.412 176.870 -0.122 0.000 1.094 16 L CA 1.074 55.864 54.840 -0.082 0.000 0.763 16 L CB -0.571 41.448 42.059 -0.067 0.000 0.908 16 L HN 0.231 nan 8.230 nan 0.000 0.437 17 K N 0.364 120.645 120.400 -0.198 0.000 2.057 17 K HA -0.205 4.779 4.320 1.107 0.000 0.207 17 K C 1.232 177.712 176.600 -0.201 0.000 1.049 17 K CA 1.709 57.805 56.287 -0.318 0.000 0.931 17 K CB -0.001 32.178 32.500 -0.534 0.000 0.714 17 K HN 0.254 nan 8.250 nan 0.000 0.440 18 D N 0.558 120.874 120.400 -0.141 0.000 2.378 18 D HA -0.059 5.245 4.640 1.107 0.000 0.227 18 D C 1.381 177.645 176.300 -0.059 0.000 1.012 18 D CA 0.639 54.587 54.000 -0.087 0.000 0.905 18 D CB 0.216 40.974 40.800 -0.069 0.000 0.895 18 D HN 0.304 nan 8.370 nan 0.000 0.532 19 L N -0.128 121.059 121.223 -0.060 0.000 2.638 19 L HA 0.234 5.238 4.340 1.107 0.000 0.232 19 L C 0.839 177.694 176.870 -0.026 0.000 1.099 19 L CA -0.099 54.718 54.840 -0.037 0.000 0.883 19 L CB 0.568 42.607 42.059 -0.034 0.000 1.136 19 L HN -0.154 nan 8.230 nan 0.000 0.492 20 I N 1.257 121.808 120.570 -0.031 0.000 2.533 20 I HA -0.024 4.810 4.170 1.107 0.000 0.284 20 I C 0.222 176.343 176.117 0.007 0.000 1.109 20 I CA 0.354 61.650 61.300 -0.006 0.000 1.412 20 I CB 0.479 38.483 38.000 0.006 0.000 1.396 20 I HN 0.164 nan 8.210 nan 0.000 0.543 21 E N 5.917 126.125 120.200 0.013 0.000 2.216 21 E HA 0.159 5.173 4.350 1.107 0.000 0.279 21 E C -0.553 176.063 176.600 0.026 0.000 0.997 21 E CA -0.647 55.763 56.400 0.016 0.000 0.817 21 E CB 0.836 30.543 29.700 0.012 0.000 1.096 21 E HN 0.502 nan 8.360 nan 0.000 0.393 22 D N 0.982 121.399 120.400 0.028 0.000 2.689 22 D HA -0.165 5.139 4.640 1.107 0.000 0.237 22 D C -0.344 175.985 176.300 0.048 0.000 1.148 22 D CA 0.418 54.438 54.000 0.034 0.000 0.656 22 D CB -0.743 40.074 40.800 0.029 0.000 1.050 22 D HN 0.196 nan 8.370 nan 0.000 0.426 23 V N 0.808 120.758 119.914 0.060 0.000 2.694 23 V HA -0.074 4.711 4.120 1.107 0.000 0.306 23 V C 0.404 176.552 176.094 0.090 0.000 1.054 23 V CA 0.756 63.111 62.300 0.093 0.000 1.161 23 V CB 1.232 33.131 31.823 0.128 0.000 0.916 23 V HN 0.099 nan 8.190 nan 0.000 0.490 24 Q N 5.338 125.196 119.800 0.095 0.000 2.330 24 Q HA 0.423 5.427 4.340 1.107 0.000 0.269 24 Q C -0.884 175.149 176.000 0.055 0.000 1.022 24 Q CA -0.422 55.424 55.803 0.073 0.000 0.796 24 Q CB 2.573 31.351 28.738 0.067 0.000 1.271 24 Q HN 0.883 nan 8.270 nan 0.000 0.450 25 E N 2.068 122.276 120.200 0.015 0.000 2.166 25 E HA 0.493 5.507 4.350 1.107 0.000 0.275 25 E C -1.377 175.190 176.600 -0.056 0.000 0.941 25 E CA -0.633 55.708 56.400 -0.098 0.000 0.784 25 E CB 1.402 31.035 29.700 -0.111 0.000 1.115 25 E HN 0.275 nan 8.360 nan 0.000 0.399 26 V N 4.106 123.994 119.914 -0.044 0.000 2.604 26 V HA 0.375 5.159 4.120 1.107 0.000 0.305 26 V C -0.896 175.239 176.094 0.069 0.000 1.043 26 V CA -1.129 61.197 62.300 0.043 0.000 0.888 26 V CB 1.858 33.742 31.823 0.100 0.000 0.995 26 V HN 0.689 nan 8.190 nan 0.000 0.429 27 N N 3.239 121.969 118.700 0.051 0.000 2.800 27 N HA 0.390 5.794 4.740 1.107 0.000 0.240 27 N C -0.717 174.841 175.510 0.081 0.000 1.096 27 N CA -0.303 52.779 53.050 0.052 0.000 0.877 27 N CB 1.304 39.797 38.487 0.011 0.000 1.138 27 N HN 0.763 nan 8.380 nan 0.000 0.509 28 Q N 0.675 120.569 119.800 0.157 0.000 2.342 28 Q HA 0.587 5.591 4.340 1.107 0.000 0.267 28 Q C -0.126 175.956 176.000 0.137 0.000 1.038 28 Q CA -0.754 55.131 55.803 0.137 0.000 0.832 28 Q CB 1.405 30.234 28.738 0.152 0.000 1.323 28 Q HN 0.642 nan 8.270 nan 0.000 0.448 29 A N 2.585 125.455 122.820 0.084 0.000 2.744 29 A HA -0.251 4.733 4.320 1.107 0.000 0.300 29 A C 1.061 178.675 177.584 0.050 0.000 1.512 29 A CA 1.529 53.606 52.037 0.066 0.000 0.851 29 A CB -2.404 16.643 19.000 0.079 0.000 0.987 29 A HN 1.853 nan 8.150 nan 0.000 0.507 30 G N -3.766 105.058 108.800 0.039 0.000 2.168 30 G HA2 -0.243 4.381 3.960 1.107 0.000 0.263 30 G HA3 -0.243 4.381 3.960 1.107 0.000 0.263 30 G C 0.536 175.434 174.900 -0.003 0.000 0.977 30 G CA 0.761 45.871 45.100 0.017 0.000 0.659 30 G HN 1.598 nan 8.290 nan 0.000 0.533 31 C N -0.520 118.784 119.300 0.006 0.000 2.335 31 C HA 0.940 6.064 4.460 1.107 0.000 0.363 31 C C 0.766 175.684 174.990 -0.120 0.000 1.198 31 C CA 0.396 59.354 59.018 -0.100 0.000 2.279 31 C CB 1.680 29.348 27.740 -0.120 0.000 2.334 31 C HN 0.756 nan 8.230 nan 0.000 0.559 32 T N 0.937 115.298 114.554 -0.323 0.000 2.991 32 T HA 0.631 5.645 4.350 1.107 0.000 0.303 32 T C -1.554 172.813 174.700 -0.555 0.000 1.015 32 T CA -0.271 61.644 62.100 -0.307 0.000 1.007 32 T CB 0.261 68.977 68.868 -0.253 0.000 1.034 32 T HN 0.370 nan 8.240 nan 0.000 0.446 33 F N 4.591 124.329 119.950 -0.353 0.000 2.402 33 F HA 0.512 5.703 4.527 1.106 0.000 0.355 33 F C -0.595 174.953 175.800 -0.419 0.000 1.123 33 F CA -0.929 56.874 58.000 -0.328 0.000 1.021 33 F CB 1.140 39.968 39.000 -0.287 0.000 1.160 33 F HN 0.524 nan 8.300 nan 0.000 0.451 34 Y N 1.711 122.005 120.300 -0.010 0.000 2.491 34 Y HA 0.427 5.641 4.550 1.107 0.000 0.334 34 Y C 0.286 176.164 175.900 -0.036 0.000 0.969 34 Y CA -0.844 57.249 58.100 -0.011 0.000 1.241 34 Y CB 0.947 39.390 38.460 -0.028 0.000 1.105 34 Y HN 0.501 nan 8.280 nan 0.000 0.503 35 S N 1.194 116.950 115.700 0.093 0.000 2.549 35 S HA 0.977 6.111 4.470 1.107 0.000 0.297 35 S C 0.323 174.970 174.600 0.079 0.000 1.115 35 S CA -0.176 58.059 58.200 0.059 0.000 1.059 35 S CB 2.270 65.513 63.200 0.071 0.000 1.046 35 S HN 0.982 nan 8.310 nan 0.000 0.506 36 G N 1.120 109.956 108.800 0.060 0.000 2.513 36 G HA2 0.345 4.969 3.960 1.107 0.000 0.182 36 G HA3 0.345 4.969 3.960 1.107 0.000 0.182 36 G C -2.212 172.710 174.900 0.037 0.000 1.190 36 G CA -0.769 44.362 45.100 0.051 0.000 0.987 36 G HN 0.719 nan 8.290 nan 0.000 0.479 37 Q N -0.758 119.059 119.800 0.028 0.000 2.421 37 Q HA 0.686 5.691 4.340 1.107 0.000 0.280 37 Q C -1.426 174.581 176.000 0.012 0.000 1.085 37 Q CA -0.770 55.045 55.803 0.020 0.000 0.807 37 Q CB 3.282 32.031 28.738 0.018 0.000 1.405 37 Q HN 0.671 nan 8.270 nan 0.000 0.419 38 I N 1.498 122.072 120.570 0.008 0.000 2.476 38 I HA 0.143 4.977 4.170 1.107 0.000 0.281 38 I C -0.853 175.266 176.117 0.002 0.000 1.040 38 I CA 0.027 61.328 61.300 0.002 0.000 1.094 38 I CB 0.633 38.631 38.000 -0.004 0.000 1.219 38 I HN 0.762 nan 8.210 nan 0.000 0.450 39 Q N 5.159 124.960 119.800 0.002 0.000 2.468 39 Q HA -0.220 4.784 4.340 1.107 0.000 0.289 39 Q C 0.951 176.953 176.000 0.004 0.000 1.299 39 Q CA 1.030 56.834 55.803 0.002 0.000 0.838 39 Q CB -1.481 27.257 28.738 0.000 0.000 1.195 39 Q HN 1.319 nan 8.270 nan 0.000 0.456 40 G N -2.445 106.359 108.800 0.006 0.000 2.217 40 G HA2 -0.292 4.332 3.960 1.107 0.000 0.246 40 G HA3 -0.292 4.332 3.960 1.107 0.000 0.246 40 G C 0.133 175.039 174.900 0.010 0.000 0.990 40 G CA -0.076 45.029 45.100 0.008 0.000 0.627 40 G HN 0.474 nan 8.290 nan 0.000 0.522 41 V N 2.291 122.211 119.914 0.009 0.000 2.364 41 V HA 0.397 5.181 4.120 1.107 0.000 0.272 41 V C -0.064 176.039 176.094 0.015 0.000 1.036 41 V CA -1.052 61.254 62.300 0.011 0.000 0.880 41 V CB 1.444 33.272 31.823 0.008 0.000 0.991 41 V HN 0.241 nan 8.190 nan 0.000 0.460 42 D N 4.194 124.606 120.400 0.019 0.000 2.412 42 D HA 0.283 5.587 4.640 1.107 0.000 0.257 42 D C 0.121 176.435 176.300 0.023 0.000 1.217 42 D CA 0.522 54.537 54.000 0.025 0.000 0.897 42 D CB 1.176 41.994 40.800 0.030 0.000 1.132 42 D HN 0.538 nan 8.370 nan 0.000 0.493 43 V N 0.088 120.015 119.914 0.022 0.000 3.141 43 V HA 0.773 5.557 4.120 1.107 0.000 0.312 43 V C -0.782 175.315 176.094 0.006 0.000 1.157 43 V CA -0.974 61.334 62.300 0.014 0.000 1.041 43 V CB 2.436 34.263 31.823 0.008 0.000 1.071 43 V HN 0.190 nan 8.190 nan 0.000 0.441 44 V N 3.186 123.089 119.914 -0.018 0.000 2.567 44 V HA 0.640 5.425 4.120 1.107 0.000 0.298 44 V C -1.220 174.847 176.094 -0.045 0.000 1.047 44 V CA -0.459 61.800 62.300 -0.069 0.000 0.880 44 V CB 1.419 33.109 31.823 -0.221 0.000 1.009 44 V HN 1.123 nan 8.190 nan 0.000 0.429 45 L N 7.524 128.751 121.223 0.007 0.000 2.264 45 L HA 0.711 5.715 4.340 1.107 0.000 0.289 45 L C -0.807 176.071 176.870 0.013 0.000 1.044 45 L CA -0.126 54.728 54.840 0.023 0.000 0.807 45 L CB 1.464 43.548 42.059 0.042 0.000 1.192 45 L HN 0.766 nan 8.230 nan 0.000 0.425 46 L N 4.806 125.973 121.223 -0.094 0.000 2.313 46 L HA 0.473 5.477 4.340 1.107 0.000 0.283 46 L C -0.481 176.287 176.870 -0.170 0.000 1.013 46 L CA -0.008 54.666 54.840 -0.277 0.000 0.816 46 L CB 1.542 43.367 42.059 -0.389 0.000 1.236 46 L HN 0.768 nan 8.230 nan 0.000 0.419 47 Q N 2.444 122.144 119.800 -0.166 0.000 2.456 47 Q HA 0.205 5.209 4.340 1.107 0.000 0.234 47 Q C 0.668 176.572 176.000 -0.160 0.000 1.061 47 Q CA 0.266 56.012 55.803 -0.096 0.000 0.896 47 Q CB 0.979 29.718 28.738 0.002 0.000 1.233 47 Q HN 0.988 nan 8.270 nan 0.000 0.506 48 S N 2.626 118.245 115.700 -0.134 0.000 2.383 48 S HA 0.134 5.269 4.470 1.107 0.000 0.227 48 S C 0.954 175.511 174.600 -0.072 0.000 1.026 48 S CA 0.589 58.717 58.200 -0.121 0.000 0.981 48 S CB -0.308 62.841 63.200 -0.085 0.000 0.818 48 S HN 0.981 nan 8.310 nan 0.000 0.472 49 G N 0.441 109.215 108.800 -0.044 0.000 2.663 49 G HA2 -0.052 4.572 3.960 1.107 0.000 0.686 49 G HA3 -0.052 4.572 3.960 1.107 0.000 0.686 49 G C -0.717 174.176 174.900 -0.010 0.000 1.288 49 G CA -0.521 44.567 45.100 -0.020 0.000 0.836 49 G HN 0.547 nan 8.290 nan 0.000 0.584 50 I N 1.707 122.278 120.570 0.001 0.000 2.472 50 I HA 0.581 5.415 4.170 1.107 0.000 0.290 50 I C 1.158 177.274 176.117 -0.002 0.000 1.016 50 I CA 0.917 62.221 61.300 0.007 0.000 1.348 50 I CB 1.046 39.055 38.000 0.015 0.000 1.417 50 I HN 2.098 nan 8.210 nan 0.000 0.521 51 G N 4.693 113.490 108.800 -0.004 0.000 2.603 51 G HA2 -0.172 4.452 3.960 1.107 0.000 0.686 51 G HA3 -0.172 4.452 3.960 1.107 0.000 0.686 51 G C 0.006 174.892 174.900 -0.025 0.000 1.286 51 G CA -0.537 44.555 45.100 -0.013 0.000 0.871 51 G HN 0.646 nan 8.290 nan 0.000 0.568 52 K N -0.653 119.728 120.400 -0.032 0.000 2.103 52 K HA 0.124 5.108 4.320 1.107 0.000 0.204 52 K C 2.673 179.253 176.600 -0.033 0.000 1.052 52 K CA 1.524 57.788 56.287 -0.039 0.000 0.945 52 K CB -0.193 32.280 32.500 -0.045 0.000 0.722 52 K HN 0.347 nan 8.250 nan 0.000 0.443 53 V N 0.847 120.745 119.914 -0.027 0.000 2.270 53 V HA -0.249 4.535 4.120 1.107 0.000 0.245 53 V C 2.056 178.144 176.094 -0.011 0.000 1.043 53 V CA 1.909 64.198 62.300 -0.019 0.000 1.014 53 V CB -0.440 31.373 31.823 -0.017 0.000 0.645 53 V HN 0.254 nan 8.190 nan 0.000 0.447 54 S N 0.542 116.235 115.700 -0.012 0.000 2.365 54 S HA -0.273 4.861 4.470 1.107 0.000 0.225 54 S C 2.237 176.826 174.600 -0.018 0.000 1.039 54 S CA 1.696 59.889 58.200 -0.012 0.000 1.033 54 S CB -0.695 62.496 63.200 -0.015 0.000 0.887 54 S HN 0.666 nan 8.310 nan 0.000 0.447 55 A N 1.614 124.418 122.820 -0.027 0.000 1.883 55 A HA 0.019 5.003 4.320 1.107 0.000 0.217 55 A C 2.389 179.955 177.584 -0.031 0.000 1.186 55 A CA 1.956 53.970 52.037 -0.039 0.000 0.624 55 A CB -1.203 17.766 19.000 -0.052 0.000 0.822 55 A HN 0.552 nan 8.150 nan 0.000 0.444 56 A N -0.316 122.490 122.820 -0.023 0.000 1.873 56 A HA -0.021 4.963 4.320 1.107 0.000 0.215 56 A C 2.240 179.844 177.584 0.034 0.000 1.186 56 A CA 1.472 53.506 52.037 -0.004 0.000 0.616 56 A CB -0.681 18.314 19.000 -0.008 0.000 0.823 56 A HN 0.706 nan 8.150 nan 0.000 0.442 57 L N -0.389 120.854 121.223 0.033 0.000 1.970 57 L HA -0.115 4.889 4.340 1.107 0.000 0.212 57 L C 2.483 179.406 176.870 0.088 0.000 1.071 57 L CA 2.122 56.997 54.840 0.059 0.000 0.751 57 L CB -0.982 41.103 42.059 0.043 0.000 0.889 57 L HN 0.384 nan 8.230 nan 0.000 0.432 58 G N -1.028 107.810 108.800 0.064 0.000 2.513 58 G HA2 -0.313 4.311 3.960 1.107 0.000 0.219 58 G HA3 -0.313 4.311 3.960 1.107 0.000 0.219 58 G C 1.419 176.386 174.900 0.111 0.000 1.160 58 G CA 1.438 46.583 45.100 0.076 0.000 0.767 58 G HN 0.470 nan 8.290 nan 0.000 0.571 59 T N 1.444 116.025 114.554 0.046 0.000 2.821 59 T HA 0.098 5.112 4.350 1.107 0.000 0.267 59 T C 2.816 177.516 174.700 0.000 0.000 1.046 59 T CA 1.424 63.535 62.100 0.018 0.000 1.139 59 T CB -0.344 68.513 68.868 -0.018 0.000 0.871 59 T HN 0.405 nan 8.240 nan 0.000 0.454 60 A N 1.587 124.452 122.820 0.075 0.000 1.858 60 A HA -0.017 4.968 4.320 1.107 0.000 0.216 60 A C 2.311 179.919 177.584 0.040 0.000 1.190 60 A CA 1.245 53.360 52.037 0.129 0.000 0.617 60 A CB -0.939 18.206 19.000 0.240 0.000 0.827 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 L N -1.117 120.175 121.223 0.114 0.000 1.989 61 L HA -0.220 4.784 4.340 1.107 0.000 0.211 61 L C 2.623 179.550 176.870 0.094 0.000 1.071 61 L CA 1.569 56.472 54.840 0.105 0.000 0.749 61 L CB -0.776 41.427 42.059 0.239 0.000 0.890 61 L HN 0.493 nan 8.230 nan 0.000 0.431 62 L N 0.300 121.691 121.223 0.280 0.000 1.990 62 L HA -0.259 4.745 4.340 1.107 0.000 0.213 62 L C 2.345 179.277 176.870 0.102 0.000 1.072 62 L CA 1.968 57.004 54.840 0.328 0.000 0.755 62 L CB -0.390 41.826 42.059 0.261 0.000 0.889 62 L HN 0.109 nan 8.230 nan 0.000 0.432 63 I N -0.929 119.541 120.570 -0.166 0.000 2.286 63 I HA -0.213 4.621 4.170 1.107 0.000 0.245 63 I C 2.456 178.372 176.117 -0.334 0.000 1.104 63 I CA 1.215 62.284 61.300 -0.386 0.000 1.397 63 I CB -0.591 36.846 38.000 -0.940 0.000 1.072 63 I HN 0.430 nan 8.210 nan 0.000 0.417 64 S N 0.444 115.968 115.700 -0.294 0.000 2.402 64 S HA -0.166 4.968 4.470 1.107 0.000 0.229 64 S C 1.840 176.377 174.600 -0.105 0.000 1.021 64 S CA 0.821 58.970 58.200 -0.086 0.000 0.974 64 S CB -0.326 62.908 63.200 0.055 0.000 0.800 64 S HN 0.529 nan 8.310 nan 0.000 0.484 65 Q N -0.975 118.724 119.800 -0.167 0.000 2.396 65 Q HA 0.235 5.239 4.340 1.107 0.000 0.220 65 Q C 0.658 176.358 176.000 -0.499 0.000 0.900 65 Q CA 0.573 56.159 55.803 -0.362 0.000 0.925 65 Q CB 0.143 28.560 28.738 -0.536 0.000 1.065 65 Q HN 0.731 nan 8.270 nan 0.000 0.535 66 Y N -0.755 119.466 120.300 -0.132 0.000 2.500 66 Y HA 0.430 5.643 4.550 1.106 0.000 0.246 66 Y C 0.500 176.362 175.900 -0.063 0.000 1.146 66 Y CA -0.136 57.911 58.100 -0.088 0.000 1.230 66 Y CB 0.819 39.242 38.460 -0.062 0.000 1.214 66 Y HN -0.051 nan 8.280 nan 0.000 0.526 67 A N 1.883 124.726 122.820 0.038 0.000 2.208 67 A HA -0.201 4.783 4.320 1.107 0.000 0.277 67 A C -2.378 175.227 177.584 0.035 0.000 1.377 67 A CA -0.013 52.030 52.037 0.009 0.000 0.758 67 A CB -1.667 17.335 19.000 0.003 0.000 1.122 67 A HN 0.248 nan 8.150 nan 0.000 0.350 68 P HA 0.242 nan 4.420 nan 0.000 0.274 68 P C 0.227 177.542 177.300 0.025 0.000 1.246 68 P CA -0.236 62.885 63.100 0.035 0.000 0.795 68 P CB 0.698 32.414 31.700 0.027 0.000 1.006 69 D N -0.723 119.694 120.400 0.028 0.000 2.271 69 D HA 0.054 5.359 4.640 1.107 0.000 0.206 69 D C 0.701 177.021 176.300 0.034 0.000 0.967 69 D CA 1.021 55.039 54.000 0.029 0.000 0.867 69 D CB 0.532 41.348 40.800 0.026 0.000 0.960 69 D HN 0.276 nan 8.370 nan 0.000 0.509 70 V N -2.295 117.640 119.914 0.034 0.000 3.114 70 V HA 0.660 5.444 4.120 1.107 0.000 0.308 70 V C -0.732 175.391 176.094 0.049 0.000 1.168 70 V CA -0.960 61.366 62.300 0.043 0.000 1.015 70 V CB 2.655 34.495 31.823 0.030 0.000 1.050 70 V HN -0.271 nan 8.190 nan 0.000 0.433 71 V N 3.081 123.042 119.914 0.078 0.000 2.588 71 V HA 0.592 5.376 4.120 1.107 0.000 0.304 71 V C -0.484 175.672 176.094 0.103 0.000 1.042 71 V CA -0.324 62.025 62.300 0.082 0.000 0.877 71 V CB 1.674 33.551 31.823 0.091 0.000 0.996 71 V HN 0.811 nan 8.190 nan 0.000 0.425 72 I N 3.809 124.419 120.570 0.067 0.000 2.382 72 I HA 0.395 5.230 4.170 1.107 0.000 0.286 72 I C -0.341 175.809 176.117 0.055 0.000 1.002 72 I CA -0.540 60.799 61.300 0.065 0.000 1.135 72 I CB 1.776 39.796 38.000 0.034 0.000 1.288 72 I HN 0.543 nan 8.210 nan 0.000 0.448 73 N N 4.349 123.096 118.700 0.078 0.000 2.408 73 N HA 0.245 5.649 4.740 1.107 0.000 0.257 73 N C -0.658 174.875 175.510 0.038 0.000 1.064 73 N CA 0.286 53.365 53.050 0.047 0.000 0.952 73 N CB 1.124 39.639 38.487 0.047 0.000 1.093 73 N HN 0.597 nan 8.380 nan 0.000 0.490 74 T N 1.571 116.139 114.554 0.022 0.000 2.942 74 T HA 0.862 5.877 4.350 1.107 0.000 0.289 74 T C -0.082 174.635 174.700 0.028 0.000 1.044 74 T CA 0.403 62.515 62.100 0.021 0.000 1.023 74 T CB 0.673 69.547 68.868 0.009 0.000 1.123 74 T HN 0.784 nan 8.240 nan 0.000 0.512 75 G N 1.450 110.271 108.800 0.035 0.000 2.293 75 G HA2 0.223 4.847 3.960 1.107 0.000 0.282 75 G HA3 0.223 4.847 3.960 1.107 0.000 0.282 75 G C -0.333 174.615 174.900 0.079 0.000 1.299 75 G CA -0.062 45.072 45.100 0.056 0.000 1.018 75 G HN 1.280 nan 8.290 nan 0.000 0.478 76 S N -0.549 115.227 115.700 0.127 0.000 2.686 76 S HA 0.978 6.112 4.470 1.107 0.000 0.270 76 S C 0.340 175.037 174.600 0.161 0.000 1.194 76 S CA 0.798 59.101 58.200 0.172 0.000 0.990 76 S CB 1.625 65.005 63.200 0.299 0.000 1.029 76 S HN 2.598 nan 8.310 nan 0.000 0.560 77 A N -0.622 122.301 122.820 0.172 0.000 2.597 77 A HA 0.699 5.683 4.320 1.107 0.000 0.292 77 A C -0.349 177.310 177.584 0.124 0.000 1.057 77 A CA -0.502 51.608 52.037 0.121 0.000 0.674 77 A CB 0.501 19.547 19.000 0.078 0.000 1.278 77 A HN 1.470 nan 8.150 nan 0.000 0.416 78 G N 0.232 109.081 108.800 0.082 0.000 2.319 78 G HA2 0.578 5.202 3.960 1.107 0.000 0.308 78 G HA3 0.578 5.202 3.960 1.107 0.000 0.308 78 G C 0.340 175.361 174.900 0.202 0.000 1.117 78 G CA 0.274 45.433 45.100 0.097 0.000 0.903 78 G HN 1.379 nan 8.290 nan 0.000 0.436 79 G N 0.440 109.338 108.800 0.162 0.000 2.403 79 G HA2 0.418 5.042 3.960 1.107 0.000 0.259 79 G HA3 0.418 5.042 3.960 1.107 0.000 0.259 79 G C -0.111 174.950 174.900 0.268 0.000 1.244 79 G CA -0.240 44.969 45.100 0.181 0.000 0.849 79 G HN 0.450 nan 8.290 nan 0.000 0.532 80 F N -0.252 119.699 119.950 0.002 0.000 2.619 80 F HA 0.224 5.416 4.527 1.108 0.000 0.281 80 F C 1.395 177.203 175.800 0.014 0.000 1.065 80 F CA -0.448 57.555 58.000 0.005 0.000 1.304 80 F CB 0.224 39.230 39.000 0.010 0.000 1.059 80 F HN 0.329 nan 8.300 nan 0.000 0.648 81 D N 0.941 121.461 120.400 0.199 0.000 2.493 81 D HA 0.061 5.365 4.640 1.107 0.000 0.240 81 D C 1.236 177.583 176.300 0.078 0.000 1.142 81 D CA 0.580 54.653 54.000 0.121 0.000 0.872 81 D CB 1.706 42.573 40.800 0.112 0.000 1.173 81 D HN 0.255 nan 8.370 nan 0.000 0.467 82 A N 3.013 125.865 122.820 0.052 0.000 2.015 82 A HA -0.139 4.845 4.320 1.107 0.000 0.219 82 A C 2.015 179.612 177.584 0.021 0.000 1.163 82 A CA 1.464 53.513 52.037 0.020 0.000 0.646 82 A CB -0.293 18.711 19.000 0.007 0.000 0.806 82 A HN 0.608 nan 8.150 nan 0.000 0.448 83 S N -0.823 114.908 115.700 0.051 0.000 2.607 83 S HA 0.269 5.403 4.470 1.107 0.000 0.224 83 S C 0.407 175.056 174.600 0.081 0.000 0.969 83 S CA -0.198 58.021 58.200 0.032 0.000 0.927 83 S CB -0.522 62.715 63.200 0.062 0.000 0.772 83 S HN 0.352 nan 8.310 nan 0.000 0.533 84 L N 2.850 124.139 121.223 0.111 0.000 2.276 84 L HA 0.468 5.472 4.340 1.107 0.000 0.286 84 L C -0.078 176.819 176.870 0.045 0.000 1.061 84 L CA -0.509 54.406 54.840 0.126 0.000 0.807 84 L CB 0.672 42.792 42.059 0.100 0.000 1.177 84 L HN 0.229 nan 8.230 nan 0.000 0.429 85 N N 1.209 119.928 118.700 0.032 0.000 2.453 85 N HA 0.406 5.810 4.740 1.107 0.000 0.290 85 N C -0.804 174.664 175.510 -0.070 0.000 1.250 85 N CA -0.671 52.354 53.050 -0.041 0.000 0.815 85 N CB 1.991 40.443 38.487 -0.058 0.000 1.381 85 N HN 0.123 nan 8.380 nan 0.000 0.510 86 V N 0.028 119.833 119.914 -0.181 0.000 2.752 86 V HA 0.177 4.961 4.120 1.107 0.000 0.306 86 V C 1.664 177.682 176.094 -0.126 0.000 1.099 86 V CA 0.828 62.978 62.300 -0.249 0.000 1.240 86 V CB -0.419 30.978 31.823 -0.711 0.000 0.887 86 V HN 1.075 nan 8.190 nan 0.000 0.499 87 G N 2.638 111.413 108.800 -0.042 0.000 2.234 87 G HA2 -0.230 4.394 3.960 1.107 0.000 0.260 87 G HA3 -0.230 4.394 3.960 1.107 0.000 0.260 87 G C -0.055 174.856 174.900 0.018 0.000 0.987 87 G CA 0.255 45.362 45.100 0.011 0.000 0.625 87 G HN 0.791 nan 8.290 nan 0.000 0.532 88 D N 0.152 120.564 120.400 0.019 0.000 2.382 88 D HA 0.461 5.765 4.640 1.107 0.000 0.240 88 D C 0.696 177.000 176.300 0.007 0.000 1.146 88 D CA -0.014 54.005 54.000 0.032 0.000 0.897 88 D CB 1.498 42.346 40.800 0.080 0.000 1.197 88 D HN 0.191 nan 8.370 nan 0.000 0.432 89 V N 1.777 121.675 119.914 -0.026 0.000 2.539 89 V HA 0.357 5.141 4.120 1.107 0.000 0.292 89 V C 0.050 176.114 176.094 -0.050 0.000 1.045 89 V CA -0.632 61.650 62.300 -0.029 0.000 0.945 89 V CB 1.969 33.773 31.823 -0.032 0.000 0.993 89 V HN 0.230 nan 8.190 nan 0.000 0.464 90 V N 6.472 126.375 119.914 -0.020 0.000 2.487 90 V HA 0.576 5.360 4.120 1.107 0.000 0.298 90 V C -0.615 175.474 176.094 -0.008 0.000 1.028 90 V CA -0.347 61.943 62.300 -0.017 0.000 0.860 90 V CB 1.732 33.560 31.823 0.008 0.000 0.991 90 V HN 0.736 nan 8.190 nan 0.000 0.427 91 I N 5.707 126.268 120.570 -0.016 0.000 2.406 91 I HA 0.403 5.237 4.170 1.107 0.000 0.290 91 I C 0.337 176.454 176.117 -0.000 0.000 0.999 91 I CA -0.448 60.847 61.300 -0.009 0.000 1.124 91 I CB 2.370 40.356 38.000 -0.024 0.000 1.289 91 I HN 0.704 nan 8.210 nan 0.000 0.441 92 S N 3.299 119.010 115.700 0.019 0.000 2.510 92 S HA 0.100 5.234 4.470 1.107 0.000 0.279 92 S C 1.001 175.599 174.600 -0.004 0.000 1.284 92 S CA -0.260 57.962 58.200 0.036 0.000 1.059 92 S CB 1.232 64.503 63.200 0.118 0.000 0.901 92 S HN 0.759 nan 8.310 nan 0.000 0.491 93 S N 1.840 117.543 115.700 0.005 0.000 2.421 93 S HA 0.131 5.265 4.470 1.107 0.000 0.224 93 S C 0.461 175.068 174.600 0.013 0.000 1.035 93 S CA 0.219 58.414 58.200 -0.010 0.000 0.953 93 S CB -0.668 62.532 63.200 0.000 0.000 0.810 93 S HN 1.001 nan 8.310 nan 0.000 0.497 94 E N -0.646 119.592 120.200 0.063 0.000 2.445 94 E HA 0.674 5.688 4.350 1.107 0.000 0.279 94 E C -1.921 174.772 176.600 0.155 0.000 1.018 94 E CA -1.243 55.236 56.400 0.131 0.000 0.816 94 E CB 1.769 31.518 29.700 0.082 0.000 1.356 94 E HN -0.012 nan 8.360 nan 0.000 0.462 95 V N 0.531 120.570 119.914 0.208 0.000 2.709 95 V HA 0.634 5.418 4.120 1.107 0.000 0.308 95 V C -0.577 175.562 176.094 0.076 0.000 1.062 95 V CA -0.741 61.633 62.300 0.123 0.000 0.901 95 V CB 1.780 33.666 31.823 0.106 0.000 1.003 95 V HN 0.632 nan 8.190 nan 0.000 0.425 96 R N 1.673 122.122 120.500 -0.084 0.000 2.771 96 R HA 0.530 5.535 4.340 1.107 0.000 0.274 96 R C -1.224 174.903 176.300 -0.288 0.000 0.987 96 R CA -1.004 54.992 56.100 -0.173 0.000 0.908 96 R CB 1.866 32.064 30.300 -0.169 0.000 1.213 96 R HN 0.738 nan 8.270 nan 0.000 0.468 97 H N 3.255 122.279 119.070 -0.077 0.000 2.944 97 H HA -0.004 5.219 4.556 1.112 0.000 0.278 97 H C 0.856 176.026 175.328 -0.263 0.000 1.083 97 H CA 0.297 56.245 56.048 -0.166 0.000 1.479 97 H CB 0.603 30.336 29.762 -0.049 0.000 1.486 97 H HN 0.740 nan 8.280 nan 0.000 0.493 98 H N 1.602 120.525 119.070 -0.245 0.000 2.546 98 H HA -0.080 5.140 4.556 1.105 0.000 0.277 98 H C 0.500 175.932 175.328 0.173 0.000 1.004 98 H CA 0.949 56.818 56.048 -0.299 0.000 1.231 98 H CB 0.181 29.744 29.762 -0.331 0.000 1.382 98 H HN 0.500 nan 8.280 nan 0.000 0.580 99 D N 0.081 120.523 120.400 0.071 0.000 2.402 99 D HA 0.256 5.560 4.640 1.107 0.000 0.216 99 D C 0.348 176.688 176.300 0.067 0.000 1.128 99 D CA -0.073 53.993 54.000 0.111 0.000 0.833 99 D CB -0.293 40.494 40.800 -0.021 0.000 0.971 99 D HN 0.468 nan 8.370 nan 0.000 0.503 100 A N 0.286 123.170 122.820 0.107 0.000 2.309 100 A HA 0.520 5.504 4.320 1.107 0.000 0.298 100 A C -0.753 176.905 177.584 0.124 0.000 1.165 100 A CA -0.511 51.559 52.037 0.055 0.000 0.821 100 A CB 0.850 19.857 19.000 0.011 0.000 1.102 100 A HN 0.072 nan 8.150 nan 0.000 0.500 101 D N 2.200 122.648 120.400 0.080 0.000 2.375 101 D HA 0.365 5.669 4.640 1.107 0.000 0.241 101 D C -0.711 175.648 176.300 0.099 0.000 1.361 101 D CA -0.178 53.880 54.000 0.097 0.000 0.995 101 D CB 1.310 42.165 40.800 0.092 0.000 1.312 101 D HN 0.148 nan 8.370 nan 0.000 0.576 102 V N 2.972 122.968 119.914 0.138 0.000 2.991 102 V HA 0.059 4.843 4.120 1.107 0.000 0.355 102 V C 2.091 178.370 176.094 0.309 0.000 1.384 102 V CA 0.399 62.841 62.300 0.236 0.000 1.171 102 V CB 0.110 32.040 31.823 0.178 0.000 1.190 102 V HN 0.673 nan 8.190 nan 0.000 0.540 103 T N -1.228 113.431 114.554 0.176 0.000 2.946 103 T HA -0.167 4.847 4.350 1.107 0.000 0.271 103 T C 1.869 176.589 174.700 0.033 0.000 1.104 103 T CA 1.564 63.735 62.100 0.119 0.000 1.114 103 T CB -0.167 68.735 68.868 0.057 0.000 0.867 103 T HN 0.556 nan 8.240 nan 0.000 0.513 104 A N 0.275 123.062 122.820 -0.055 0.000 2.178 104 A HA 0.226 5.210 4.320 1.107 0.000 0.218 104 A C 1.305 178.593 177.584 -0.495 0.000 1.157 104 A CA 0.641 52.481 52.037 -0.328 0.000 0.689 104 A CB -0.752 17.931 19.000 -0.528 0.000 0.787 104 A HN 0.597 nan 8.150 nan 0.000 0.465 105 F N -1.820 118.185 119.950 0.092 0.000 2.775 105 F HA 0.424 4.993 4.527 0.069 0.000 0.313 105 F C 1.513 177.252 175.800 -0.102 0.000 1.121 105 F CA 0.103 58.141 58.000 0.064 0.000 1.206 105 F CB 0.554 39.672 39.000 0.196 0.000 1.052 105 F HN 0.267 nan 8.300 nan 0.000 0.524 106 G N -0.647 108.160 108.800 0.012 0.000 2.175 106 G HA2 -0.300 4.324 3.960 1.107 0.000 0.244 106 G HA3 -0.300 4.324 3.960 1.107 0.000 0.244 106 G C -0.071 174.703 174.900 -0.210 0.000 0.982 106 G CA -0.457 44.564 45.100 -0.132 0.000 0.641 106 G HN 0.270 nan 8.290 nan 0.000 0.527 107 Y N 1.707 122.057 120.300 0.085 0.000 2.307 107 Y HA 0.501 5.677 4.550 1.043 0.000 0.324 107 Y C 1.100 177.028 175.900 0.047 0.000 1.238 107 Y CA -0.329 57.810 58.100 0.066 0.000 1.280 107 Y CB 0.618 39.129 38.460 0.084 0.000 1.248 107 Y HN 0.456 nan 8.280 nan 0.000 0.508 108 E N 1.338 121.659 120.200 0.202 0.000 2.345 108 E HA 0.280 5.294 4.350 1.107 0.000 0.259 108 E C -0.756 175.924 176.600 0.133 0.000 1.117 108 E CA -0.883 55.587 56.400 0.117 0.000 0.913 108 E CB 1.069 30.815 29.700 0.076 0.000 1.057 108 E HN 0.522 nan 8.360 nan 0.000 0.432 109 I N 1.389 122.000 120.570 0.069 0.000 2.775 109 I HA 0.128 4.962 4.170 1.107 0.000 0.290 109 I C 1.309 177.574 176.117 0.248 0.000 1.203 109 I CA 1.942 63.284 61.300 0.070 0.000 1.433 109 I CB 0.283 38.204 38.000 -0.132 0.000 1.354 109 I HN 0.871 nan 8.210 nan 0.000 0.579 110 G N 4.409 113.415 108.800 0.344 0.000 2.212 110 G HA2 -0.347 4.277 3.960 1.107 0.000 0.266 110 G HA3 -0.347 4.277 3.960 1.107 0.000 0.266 110 G C 0.414 175.482 174.900 0.279 0.000 0.978 110 G CA 0.455 45.812 45.100 0.429 0.000 0.632 110 G HN 0.863 nan 8.290 nan 0.000 0.537 111 Q N 0.242 120.160 119.800 0.196 0.000 2.279 111 Q HA 0.633 5.638 4.340 1.107 0.000 0.256 111 Q C 0.410 176.420 176.000 0.017 0.000 0.937 111 Q CA -0.813 55.055 55.803 0.110 0.000 0.933 111 Q CB 0.504 29.309 28.738 0.111 0.000 1.189 111 Q HN 0.310 nan 8.270 nan 0.000 0.417 112 M N 3.610 123.219 119.600 0.014 0.000 2.235 112 M HA 0.377 5.521 4.480 1.107 0.000 0.351 112 M C -0.908 175.180 176.300 -0.354 0.000 1.178 112 M CA -0.252 54.969 55.300 -0.132 0.000 1.143 112 M CB 0.900 33.466 32.600 -0.057 0.000 1.530 112 M HN 0.682 nan 8.290 nan 0.000 0.461 113 A N 3.735 126.228 122.820 -0.545 0.000 2.546 113 A HA 0.462 5.446 4.320 1.107 0.000 0.243 113 A C 1.214 178.624 177.584 -0.291 0.000 1.063 113 A CA 0.481 52.057 52.037 -0.767 0.000 0.757 113 A CB -1.261 17.418 19.000 -0.535 0.000 0.991 113 A HN 1.992 nan 8.150 nan 0.000 0.503 114 G N 1.056 109.765 108.800 -0.152 0.000 2.159 114 G HA2 -0.170 4.454 3.960 1.107 0.000 0.256 114 G HA3 -0.170 4.454 3.960 1.107 0.000 0.256 114 G C 0.053 174.977 174.900 0.041 0.000 0.977 114 G CA 0.520 45.623 45.100 0.005 0.000 0.652 114 G HN 0.893 nan 8.290 nan 0.000 0.531 115 Q N 0.019 119.817 119.800 -0.002 0.000 2.399 115 Q HA 0.559 5.564 4.340 1.107 0.000 0.276 115 Q C -2.495 173.448 176.000 -0.096 0.000 1.098 115 Q CA -1.882 53.929 55.803 0.013 0.000 0.827 115 Q CB 2.141 30.946 28.738 0.112 0.000 1.386 115 Q HN 0.239 nan 8.270 nan 0.000 0.443 116 P HA 0.053 nan 4.420 nan 0.000 0.270 116 P C -0.120 176.918 177.300 -0.437 0.000 1.223 116 P CA 0.148 63.038 63.100 -0.350 0.000 0.785 116 P CB 0.563 31.960 31.700 -0.504 0.000 0.923 117 A N 1.562 124.231 122.820 -0.252 0.000 1.969 117 A HA 0.235 5.219 4.320 1.107 0.000 0.218 117 A C 1.107 178.517 177.584 -0.291 0.000 1.169 117 A CA 1.749 53.687 52.037 -0.165 0.000 0.635 117 A CB -0.689 18.289 19.000 -0.037 0.000 0.810 117 A HN 0.759 nan 8.150 nan 0.000 0.445 118 A N -1.673 120.884 122.820 -0.438 0.000 2.539 118 A HA 0.674 5.659 4.320 1.107 0.000 0.296 118 A C -1.288 175.945 177.584 -0.585 0.000 1.073 118 A CA -0.647 51.136 52.037 -0.424 0.000 0.700 118 A CB 0.649 19.572 19.000 -0.128 0.000 1.296 118 A HN 0.249 nan 8.150 nan 0.000 0.405 119 F N 1.555 121.494 119.950 -0.019 0.000 2.361 119 F HA 0.401 5.590 4.527 1.103 0.000 0.364 119 F C 0.665 176.618 175.800 0.254 0.000 1.117 119 F CA -0.325 57.723 58.000 0.080 0.000 1.071 119 F CB 1.604 40.603 39.000 -0.002 0.000 1.188 119 F HN 0.410 nan 8.300 nan 0.000 0.464 120 K N 2.568 123.144 120.400 0.293 0.000 2.339 120 K HA 0.539 5.523 4.320 1.107 0.000 0.286 120 K C 0.221 176.817 176.600 -0.006 0.000 1.050 120 K CA -0.446 55.926 56.287 0.142 0.000 0.956 120 K CB 0.990 33.529 32.500 0.066 0.000 0.990 120 K HN 0.734 nan 8.250 nan 0.000 0.475 121 A N 2.953 125.622 122.820 -0.253 0.000 2.425 121 A HA -0.003 4.982 4.320 1.107 0.000 0.242 121 A C -0.249 177.109 177.584 -0.376 0.000 1.077 121 A CA -0.305 51.309 52.037 -0.704 0.000 0.781 121 A CB 0.225 18.915 19.000 -0.516 0.000 1.020 121 A HN 0.817 nan 8.150 nan 0.000 0.494 122 D N 0.735 120.899 120.400 -0.395 0.000 2.401 122 D HA 0.091 5.395 4.640 1.107 0.000 0.254 122 D C 1.182 177.405 176.300 -0.129 0.000 1.192 122 D CA 0.227 54.119 54.000 -0.180 0.000 0.885 122 D CB 0.516 41.236 40.800 -0.133 0.000 1.147 122 D HN 0.583 nan 8.370 nan 0.000 0.478 123 E N 2.786 122.939 120.200 -0.078 0.000 2.065 123 E HA -0.286 4.728 4.350 1.107 0.000 0.201 123 E C 1.505 178.077 176.600 -0.047 0.000 1.016 123 E CA 1.452 57.819 56.400 -0.054 0.000 0.818 123 E CB 0.146 29.827 29.700 -0.032 0.000 0.749 123 E HN 0.504 nan 8.360 nan 0.000 0.453 124 K N 0.303 120.680 120.400 -0.038 0.000 2.113 124 K HA -0.145 4.839 4.320 1.107 0.000 0.208 124 K C 2.227 178.806 176.600 -0.036 0.000 1.047 124 K CA 1.090 57.360 56.287 -0.029 0.000 0.928 124 K CB -0.153 32.335 32.500 -0.019 0.000 0.716 124 K HN 0.137 nan 8.250 nan 0.000 0.446 125 L N 0.221 121.412 121.223 -0.054 0.000 2.109 125 L HA -0.101 4.903 4.340 1.107 0.000 0.207 125 L C 2.428 179.262 176.870 -0.060 0.000 1.086 125 L CA 0.884 55.690 54.840 -0.057 0.000 0.760 125 L CB -0.327 41.685 42.059 -0.079 0.000 0.910 125 L HN 0.261 nan 8.230 nan 0.000 0.437 126 M N -0.752 118.803 119.600 -0.074 0.000 2.080 126 M HA -0.209 4.935 4.480 1.107 0.000 0.260 126 M C 2.309 178.586 176.300 -0.039 0.000 1.068 126 M CA 2.087 57.351 55.300 -0.061 0.000 1.109 126 M CB -0.936 31.625 32.600 -0.066 0.000 1.342 126 M HN 0.244 nan 8.290 nan 0.000 0.405 127 T N 0.862 115.395 114.554 -0.034 0.000 2.652 127 T HA -0.126 4.888 4.350 1.107 0.000 0.267 127 T C 1.902 176.590 174.700 -0.020 0.000 1.039 127 T CA 1.673 63.759 62.100 -0.023 0.000 1.153 127 T CB -0.550 68.306 68.868 -0.019 0.000 0.863 127 T HN 0.164 nan 8.240 nan 0.000 0.428 128 V N 1.829 121.731 119.914 -0.020 0.000 2.392 128 V HA -0.199 4.585 4.120 1.107 0.000 0.249 128 V C 2.869 178.954 176.094 -0.015 0.000 1.059 128 V CA 1.670 63.960 62.300 -0.015 0.000 1.051 128 V CB -1.309 30.506 31.823 -0.014 0.000 0.658 128 V HN 0.554 nan 8.190 nan 0.000 0.455 129 A N -0.203 122.605 122.820 -0.020 0.000 1.898 129 A HA -0.230 4.754 4.320 1.107 0.000 0.216 129 A C 2.198 179.772 177.584 -0.018 0.000 1.181 129 A CA 1.880 53.906 52.037 -0.019 0.000 0.620 129 A CB -0.508 18.478 19.000 -0.023 0.000 0.819 129 A HN 0.512 nan 8.150 nan 0.000 0.442 130 E N 0.014 120.202 120.200 -0.020 0.000 2.085 130 E HA -0.217 4.797 4.350 1.107 0.000 0.194 130 E C 2.183 178.776 176.600 -0.012 0.000 0.994 130 E CA 1.803 58.193 56.400 -0.017 0.000 0.801 130 E CB -0.241 29.449 29.700 -0.017 0.000 0.743 130 E HN 0.745 nan 8.360 nan 0.000 0.453 131 Q N -0.887 118.907 119.800 -0.010 0.000 2.167 131 Q HA -0.022 4.983 4.340 1.107 0.000 0.202 131 Q C 2.085 178.081 176.000 -0.006 0.000 0.970 131 Q CA 1.194 56.993 55.803 -0.007 0.000 0.855 131 Q CB -0.066 28.668 28.738 -0.006 0.000 0.911 131 Q HN 0.329 nan 8.270 nan 0.000 0.438 132 A N 0.570 123.385 122.820 -0.007 0.000 1.969 132 A HA -0.127 4.857 4.320 1.107 0.000 0.218 132 A C 1.979 179.559 177.584 -0.005 0.000 1.169 132 A CA 0.829 52.862 52.037 -0.006 0.000 0.635 132 A CB -0.369 18.627 19.000 -0.007 0.000 0.810 132 A HN 0.341 nan 8.150 nan 0.000 0.445 133 L N -0.355 120.863 121.223 -0.008 0.000 2.109 133 L HA 0.079 5.083 4.340 1.107 0.000 0.207 133 L C 2.536 179.405 176.870 -0.002 0.000 1.086 133 L CA 1.813 56.648 54.840 -0.008 0.000 0.760 133 L CB -0.563 41.487 42.059 -0.016 0.000 0.910 133 L HN 0.302 nan 8.230 nan 0.000 0.437 134 A N -1.240 121.578 122.820 -0.002 0.000 2.186 134 A HA -0.231 4.753 4.320 1.107 0.000 0.219 134 A C 2.056 179.642 177.584 0.003 0.000 1.159 134 A CA 1.654 53.692 52.037 0.001 0.000 0.680 134 A CB -0.457 18.543 19.000 0.000 0.000 0.787 134 A HN 0.591 nan 8.150 nan 0.000 0.467 135 Q N -1.193 118.608 119.800 0.002 0.000 2.402 135 Q HA 0.314 5.318 4.340 1.107 0.000 0.206 135 Q C -0.037 175.966 176.000 0.004 0.000 0.919 135 Q CA 0.601 56.405 55.803 0.002 0.000 0.923 135 Q CB 0.219 28.957 28.738 0.001 0.000 1.048 135 Q HN 0.610 nan 8.270 nan 0.000 0.515 136 L N 2.492 123.718 121.223 0.005 0.000 2.435 136 L HA 0.420 5.424 4.340 1.107 0.000 0.253 136 L C -2.302 174.576 176.870 0.013 0.000 1.087 136 L CA -1.841 53.004 54.840 0.008 0.000 0.950 136 L CB 0.862 42.925 42.059 0.006 0.000 1.304 136 L HN -0.071 nan 8.230 nan 0.000 0.453 137 P HA 0.255 nan 4.420 nan 0.000 0.278 137 P C -0.114 177.200 177.300 0.022 0.000 1.238 137 P CA -0.010 63.101 63.100 0.019 0.000 0.794 137 P CB 1.040 32.749 31.700 0.014 0.000 0.955 138 N N -2.512 116.205 118.700 0.030 0.000 2.980 138 N HA -0.111 5.293 4.740 1.107 0.000 0.219 138 N C 0.026 175.561 175.510 0.043 0.000 0.883 138 N CA 1.635 54.705 53.050 0.032 0.000 1.018 138 N CB -2.196 36.305 38.487 0.023 0.000 1.041 138 N HN 0.691 nan 8.380 nan 0.000 0.592 139 T N -1.066 113.514 114.554 0.043 0.000 2.733 139 T HA 0.363 5.377 4.350 1.107 0.000 0.294 139 T C -0.195 174.552 174.700 0.078 0.000 0.956 139 T CA -0.487 61.643 62.100 0.050 0.000 0.987 139 T CB 1.316 70.198 68.868 0.024 0.000 0.920 139 T HN 0.255 nan 8.240 nan 0.000 0.470 140 H N 3.409 122.479 119.070 0.000 0.000 2.683 140 H HA 0.622 5.842 4.556 1.107 0.000 0.339 140 H C -0.220 175.111 175.328 0.004 0.000 1.081 140 H CA 0.279 56.327 56.048 0.001 0.000 1.432 140 H CB 0.632 30.393 29.762 -0.002 0.000 1.462 140 H HN 1.024 nan 8.280 nan 0.000 0.557 141 A N 4.091 126.567 122.820 -0.572 0.000 2.423 141 A HA 0.714 5.698 4.320 1.107 0.000 0.304 141 A C -1.368 175.892 177.584 -0.539 0.000 1.104 141 A CA -0.630 51.151 52.037 -0.426 0.000 0.757 141 A CB 1.532 20.422 19.000 -0.183 0.000 1.313 141 A HN 0.553 nan 8.150 nan 0.000 0.423 142 V N 0.906 120.656 119.914 -0.274 0.000 2.668 142 V HA 0.505 5.289 4.120 1.107 0.000 0.304 142 V C -0.236 175.816 176.094 -0.070 0.000 1.071 142 V CA -0.534 61.676 62.300 -0.148 0.000 0.894 142 V CB 1.756 33.532 31.823 -0.079 0.000 1.008 142 V HN 0.963 nan 8.190 nan 0.000 0.425 143 R N 2.281 122.756 120.500 -0.043 0.000 2.346 143 R HA 0.784 5.788 4.340 1.107 0.000 0.311 143 R C 0.217 176.515 176.300 -0.004 0.000 0.983 143 R CA 0.540 56.626 56.100 -0.022 0.000 0.880 143 R CB 1.553 31.839 30.300 -0.023 0.000 1.100 143 R HN 1.087 nan 8.270 nan 0.000 0.453 144 G N 2.527 111.330 108.800 0.004 0.000 2.323 144 G HA2 0.125 4.749 3.960 1.107 0.000 0.291 144 G HA3 0.125 4.749 3.960 1.107 0.000 0.291 144 G C -1.988 172.924 174.900 0.022 0.000 1.278 144 G CA -0.967 44.143 45.100 0.016 0.000 0.860 144 G HN 0.564 nan 8.290 nan 0.000 0.504 145 L N 0.818 122.057 121.223 0.026 0.000 2.462 145 L HA 0.654 5.659 4.340 1.107 0.000 0.272 145 L C -0.157 176.710 176.870 -0.006 0.000 1.166 145 L CA -0.031 54.822 54.840 0.022 0.000 0.880 145 L CB -0.023 42.057 42.059 0.035 0.000 1.142 145 L HN 0.358 nan 8.230 nan 0.000 0.473 146 I N 5.200 125.764 120.570 -0.010 0.000 2.378 146 I HA 0.290 5.124 4.170 1.107 0.000 0.291 146 I C -0.599 175.459 176.117 -0.097 0.000 0.992 146 I CA -0.423 60.852 61.300 -0.043 0.000 1.154 146 I CB 1.308 39.306 38.000 -0.003 0.000 1.315 146 I HN 0.577 nan 8.210 nan 0.000 0.448 147 C N 4.213 123.422 119.300 -0.150 0.000 2.341 147 C HA 0.612 5.736 4.460 1.107 0.000 0.338 147 C C 0.513 175.440 174.990 -0.105 0.000 1.257 147 C CA -0.254 58.653 59.018 -0.185 0.000 1.883 147 C CB 1.123 28.726 27.740 -0.229 0.000 2.334 147 C HN 0.689 nan 8.230 nan 0.000 0.524 148 T N 1.967 116.383 114.554 -0.229 0.000 2.856 148 T HA 0.810 5.824 4.350 1.107 0.000 0.283 148 T C 0.099 174.412 174.700 -0.645 0.000 1.008 148 T CA -0.283 61.656 62.100 -0.269 0.000 0.997 148 T CB 1.820 70.582 68.868 -0.178 0.000 0.992 148 T HN 1.047 nan 8.240 nan 0.000 0.454 149 G N 0.365 108.824 108.800 -0.568 0.000 2.692 149 G HA2 0.480 5.104 3.960 1.107 0.000 0.291 149 G HA3 0.480 5.104 3.960 1.107 0.000 0.291 149 G C -1.192 173.618 174.900 -0.151 0.000 1.423 149 G CA -0.661 44.108 45.100 -0.551 0.000 0.843 149 G HN 0.492 nan 8.290 nan 0.000 0.486 150 D N 0.626 120.977 120.400 -0.082 0.000 3.038 150 D HA 0.505 5.809 4.640 1.107 0.000 0.243 150 D C 0.407 176.720 176.300 0.022 0.000 1.245 150 D CA 0.560 54.545 54.000 -0.025 0.000 0.871 150 D CB 0.398 41.178 40.800 -0.032 0.000 1.089 150 D HN 0.673 nan 8.370 nan 0.000 0.464 151 A N 0.379 123.237 122.820 0.063 0.000 2.488 151 A HA 0.451 5.435 4.320 1.107 0.000 0.298 151 A C -1.067 176.597 177.584 0.134 0.000 1.044 151 A CA -0.786 51.313 52.037 0.103 0.000 0.693 151 A CB 0.874 19.939 19.000 0.109 0.000 1.272 151 A HN 0.140 nan 8.150 nan 0.000 0.402 152 F N 3.098 123.042 119.950 -0.010 0.000 2.472 152 F HA 0.465 5.656 4.527 1.106 0.000 0.364 152 F C 0.020 175.827 175.800 0.012 0.000 1.090 152 F CA 0.191 58.172 58.000 -0.032 0.000 1.188 152 F CB 0.861 39.800 39.000 -0.102 0.000 1.105 152 F HN 0.335 nan 8.300 nan 0.000 0.536 153 V N 6.941 126.637 119.914 -0.363 0.000 2.385 153 V HA 0.164 4.948 4.120 1.107 0.000 0.269 153 V C 0.324 176.305 176.094 -0.189 0.000 1.043 153 V CA -0.277 61.930 62.300 -0.155 0.000 0.906 153 V CB 0.680 32.479 31.823 -0.040 0.000 0.995 153 V HN 1.075 nan 8.190 nan 0.000 0.467 154 C N 1.171 120.464 119.300 -0.013 0.000 3.855 154 C HA 0.386 5.510 4.460 1.107 0.000 0.293 154 C C 0.607 175.625 174.990 0.046 0.000 2.137 154 C CA 0.201 59.244 59.018 0.042 0.000 1.620 154 C CB -1.108 26.754 27.740 0.203 0.000 3.244 154 C HN 0.773 nan 8.230 nan 0.000 0.501 155 T N -2.316 112.257 114.554 0.031 0.000 2.908 155 T HA 0.731 5.745 4.350 1.107 0.000 0.290 155 T C 1.049 175.758 174.700 0.014 0.000 1.034 155 T CA 0.404 62.520 62.100 0.028 0.000 1.010 155 T CB 1.861 70.751 68.868 0.038 0.000 1.068 155 T HN 0.802 nan 8.240 nan 0.000 0.481 156 A N 1.002 123.827 122.820 0.009 0.000 2.015 156 A HA -0.017 4.967 4.320 1.107 0.000 0.219 156 A C 2.107 179.711 177.584 0.034 0.000 1.163 156 A CA 0.982 53.019 52.037 0.001 0.000 0.646 156 A CB -0.639 18.360 19.000 -0.002 0.000 0.806 156 A HN 0.866 nan 8.150 nan 0.000 0.448 157 E N 0.028 120.258 120.200 0.050 0.000 2.046 157 E HA -0.126 4.889 4.350 1.107 0.000 0.190 157 E C 2.067 178.746 176.600 0.131 0.000 0.982 157 E CA 0.605 57.054 56.400 0.082 0.000 0.800 157 E CB -0.517 29.223 29.700 0.067 0.000 0.756 157 E HN 0.369 nan 8.360 nan 0.000 0.449 158 R N 1.046 121.607 120.500 0.102 0.000 2.091 158 R HA -0.113 4.891 4.340 1.107 0.000 0.238 158 R C 2.300 178.722 176.300 0.204 0.000 1.136 158 R CA 1.279 57.452 56.100 0.122 0.000 0.959 158 R CB -0.459 29.875 30.300 0.056 0.000 0.856 158 R HN 0.360 nan 8.270 nan 0.000 0.437 159 Q N -0.237 119.657 119.800 0.157 0.000 2.084 159 Q HA -0.168 4.836 4.340 1.107 0.000 0.202 159 Q C 2.100 178.231 176.000 0.218 0.000 0.978 159 Q CA 1.239 57.157 55.803 0.191 0.000 0.844 159 Q CB 0.092 28.793 28.738 -0.063 0.000 0.898 159 Q HN 0.210 nan 8.270 nan 0.000 0.426 160 Q N -0.144 119.744 119.800 0.146 0.000 2.046 160 Q HA -0.170 4.834 4.340 1.107 0.000 0.200 160 Q C 1.856 177.947 176.000 0.151 0.000 0.975 160 Q CA 1.310 57.182 55.803 0.115 0.000 0.836 160 Q CB -0.395 28.389 28.738 0.077 0.000 0.896 160 Q HN 0.404 nan 8.270 nan 0.000 0.428 161 F N 0.965 120.977 119.950 0.103 0.000 2.065 161 F HA -0.261 4.924 4.527 1.097 0.000 0.298 161 F C 2.108 178.059 175.800 0.252 0.000 1.112 161 F CA 1.719 59.823 58.000 0.172 0.000 1.212 161 F CB -0.275 38.832 39.000 0.177 0.000 0.975 161 F HN 0.040 nan 8.300 nan 0.000 0.476 162 I N 0.009 120.856 120.570 0.462 0.000 2.252 162 I HA -0.271 4.563 4.170 1.107 0.000 0.245 162 I C 2.497 178.794 176.117 0.299 0.000 1.102 162 I CA 1.329 62.882 61.300 0.422 0.000 1.385 162 I CB -0.524 37.581 38.000 0.175 0.000 1.064 162 I HN 0.085 nan 8.210 nan 0.000 0.414 163 R N 0.183 120.829 120.500 0.243 0.000 2.148 163 R HA -0.172 4.832 4.340 1.107 0.000 0.227 163 R C 2.216 178.504 176.300 -0.020 0.000 1.103 163 R CA 0.923 57.118 56.100 0.159 0.000 0.983 163 R CB -0.210 30.190 30.300 0.166 0.000 0.874 163 R HN 0.493 nan 8.270 nan 0.000 0.451 164 Q N -0.524 119.176 119.800 -0.166 0.000 2.187 164 Q HA -0.127 4.878 4.340 1.107 0.000 0.199 164 Q C 0.949 176.583 176.000 -0.610 0.000 0.957 164 Q CA 1.348 56.910 55.803 -0.402 0.000 0.857 164 Q CB 0.266 28.671 28.738 -0.554 0.000 0.929 164 Q HN 0.539 nan 8.270 nan 0.000 0.453 165 H N -2.397 116.407 119.070 -0.442 0.000 2.553 165 H HA 0.108 5.334 4.556 1.116 0.000 0.276 165 H C -0.320 174.419 175.328 -0.981 0.000 0.979 165 H CA 0.316 55.899 56.048 -0.775 0.000 1.268 165 H CB 0.630 29.761 29.762 -1.052 0.000 1.450 165 H HN 0.048 nan 8.280 nan 0.000 0.527 166 F N 0.059 120.024 119.950 0.024 0.000 2.542 166 F HA 0.307 5.494 4.527 1.099 0.000 0.323 166 F C -1.989 173.814 175.800 0.005 0.000 1.411 166 F CA -2.302 55.710 58.000 0.020 0.000 1.124 166 F CB 1.259 40.278 39.000 0.031 0.000 1.331 166 F HN -0.059 nan 8.300 nan 0.000 0.560 167 P HA -0.219 nan 4.420 nan 0.000 0.217 167 P C 1.495 178.845 177.300 0.085 0.000 1.148 167 P CA 1.728 64.856 63.100 0.047 0.000 0.834 167 P CB 0.103 31.801 31.700 -0.002 0.000 0.783 168 S N -2.379 113.378 115.700 0.094 0.000 2.575 168 S HA 0.074 5.208 4.470 1.107 0.000 0.215 168 S C 0.633 175.285 174.600 0.087 0.000 0.966 168 S CA -0.381 57.870 58.200 0.084 0.000 0.911 168 S CB -1.249 61.992 63.200 0.068 0.000 0.780 168 S HN -0.136 nan 8.310 nan 0.000 0.514 169 V N 2.051 122.023 119.914 0.098 0.000 2.726 169 V HA -0.030 4.754 4.120 1.107 0.000 0.304 169 V C 1.471 177.600 176.094 0.060 0.000 1.115 169 V CA 0.218 62.530 62.300 0.019 0.000 1.264 169 V CB 0.170 31.910 31.823 -0.137 0.000 0.867 169 V HN 0.339 nan 8.190 nan 0.000 0.498 170 V N 3.304 123.236 119.914 0.031 0.000 3.085 170 V HA 0.489 5.273 4.120 1.107 0.000 0.245 170 V C 0.817 176.965 176.094 0.091 0.000 1.114 170 V CA 1.435 63.779 62.300 0.075 0.000 1.108 170 V CB 0.523 32.374 31.823 0.046 0.000 0.798 170 V HN 1.109 nan 8.190 nan 0.000 0.471 171 A N -1.117 121.696 122.820 -0.012 0.000 2.610 171 A HA 0.749 5.734 4.320 1.107 0.000 0.291 171 A C -1.803 175.683 177.584 -0.164 0.000 1.086 171 A CA -0.332 51.697 52.037 -0.015 0.000 0.677 171 A CB 1.963 20.985 19.000 0.036 0.000 1.278 171 A HN -0.094 nan 8.150 nan 0.000 0.414 172 V N 1.004 120.848 119.914 -0.116 0.000 2.841 172 V HA 0.760 5.545 4.120 1.107 0.000 0.310 172 V C -0.604 175.469 176.094 -0.035 0.000 1.090 172 V CA -0.040 62.173 62.300 -0.144 0.000 0.930 172 V CB 2.008 33.661 31.823 -0.284 0.000 1.014 172 V HN 1.347 nan 8.190 nan 0.000 0.425 173 E N 4.195 124.383 120.200 -0.019 0.000 2.166 173 E HA 0.500 5.514 4.350 1.107 0.000 0.223 173 E C -0.514 176.079 176.600 -0.011 0.000 1.174 173 E CA -0.648 55.751 56.400 -0.001 0.000 0.901 173 E CB 0.986 30.698 29.700 0.020 0.000 1.893 173 E HN 0.318 nan 8.360 nan 0.000 0.487 174 M N -0.624 118.972 119.600 -0.007 0.000 2.289 174 M HA 0.364 5.509 4.480 1.107 0.000 0.335 174 M C -0.060 176.217 176.300 -0.037 0.000 0.961 174 M CA 0.281 55.568 55.300 -0.020 0.000 1.018 174 M CB 0.716 33.324 32.600 0.014 0.000 1.678 174 M HN 0.460 nan 8.290 nan 0.000 0.589 175 E N 0.134 120.308 120.200 -0.044 0.000 2.489 175 E HA 0.305 5.319 4.350 1.107 0.000 0.208 175 E C 1.826 178.366 176.600 -0.100 0.000 0.814 175 E CA 0.611 56.976 56.400 -0.059 0.000 1.348 175 E CB 0.040 29.717 29.700 -0.038 0.000 1.334 175 E HN 0.283 nan 8.360 nan 0.000 0.672 176 A N 1.281 124.040 122.820 -0.101 0.000 1.892 176 A HA -0.272 4.712 4.320 1.107 0.000 0.218 176 A C 2.288 179.711 177.584 -0.269 0.000 1.188 176 A CA 2.505 54.455 52.037 -0.144 0.000 0.631 176 A CB -0.983 17.969 19.000 -0.080 0.000 0.822 176 A HN 0.316 nan 8.150 nan 0.000 0.447 177 S N -0.228 115.317 115.700 -0.258 0.000 2.423 177 S HA 0.137 5.271 4.470 1.107 0.000 0.231 177 S C 2.023 176.382 174.600 -0.401 0.000 1.014 177 S CA 1.268 59.225 58.200 -0.405 0.000 0.965 177 S CB -0.525 62.418 63.200 -0.430 0.000 0.785 177 S HN 0.904 nan 8.310 nan 0.000 0.495 178 A N 2.113 124.809 122.820 -0.206 0.000 1.873 178 A HA 0.156 5.140 4.320 1.107 0.000 0.215 178 A C 2.193 179.640 177.584 -0.228 0.000 1.186 178 A CA 1.312 53.259 52.037 -0.150 0.000 0.616 178 A CB -0.835 18.117 19.000 -0.080 0.000 0.823 178 A HN 0.562 nan 8.150 nan 0.000 0.442 179 I N -0.007 120.417 120.570 -0.242 0.000 2.127 179 I HA -0.315 4.519 4.170 1.107 0.000 0.241 179 I C 2.998 178.842 176.117 -0.454 0.000 1.075 179 I CA 1.261 62.404 61.300 -0.262 0.000 1.334 179 I CB -0.397 37.475 38.000 -0.213 0.000 1.040 179 I HN 0.352 nan 8.210 nan 0.000 0.405 180 A N 0.046 122.410 122.820 -0.760 0.000 1.877 180 A HA -0.307 4.678 4.320 1.107 0.000 0.216 180 A C 2.342 179.338 177.584 -0.979 0.000 1.186 180 A CA 2.065 53.359 52.037 -1.238 0.000 0.620 180 A CB -0.839 17.281 19.000 -1.466 0.000 0.822 180 A HN 0.552 nan 8.150 nan 0.000 0.443 181 Q N -0.546 118.518 119.800 -1.227 0.000 2.084 181 Q HA -0.191 4.813 4.340 1.107 0.000 0.202 181 Q C 2.113 177.955 176.000 -0.263 0.000 0.978 181 Q CA 2.424 57.606 55.803 -1.034 0.000 0.844 181 Q CB -0.364 27.912 28.738 -0.772 0.000 0.898 181 Q HN 0.718 nan 8.270 nan 0.000 0.426 182 T N -1.729 112.721 114.554 -0.174 0.000 2.904 182 T HA -0.091 4.923 4.350 1.107 0.000 0.267 182 T C 1.982 176.801 174.700 0.199 0.000 1.059 182 T CA 1.205 63.341 62.100 0.060 0.000 1.137 182 T CB -0.569 68.372 68.868 0.122 0.000 0.879 182 T HN 0.469 nan 8.240 nan 0.000 0.467 183 C N 1.179 120.514 119.300 0.058 0.000 2.432 183 C HA -0.039 5.085 4.460 1.107 0.000 0.277 183 C C 2.562 177.677 174.990 0.209 0.000 1.249 183 C CA 0.965 60.066 59.018 0.138 0.000 1.725 183 C CB -1.576 26.212 27.740 0.080 0.000 2.028 183 C HN 0.728 nan 8.230 nan 0.000 0.477 184 H N 0.750 119.875 119.070 0.091 0.000 2.319 184 H HA -0.181 5.040 4.556 1.108 0.000 0.297 184 H C 2.101 177.507 175.328 0.130 0.000 1.097 184 H CA 2.022 58.171 56.048 0.167 0.000 1.285 184 H CB -0.267 29.653 29.762 0.264 0.000 1.368 184 H HN 0.602 nan 8.280 nan 0.000 0.495 185 Q N -0.889 118.935 119.800 0.041 0.000 2.224 185 Q HA -0.102 4.902 4.340 1.107 0.000 0.203 185 Q C 1.798 177.686 176.000 -0.186 0.000 0.970 185 Q CA 1.027 56.767 55.803 -0.106 0.000 0.865 185 Q CB 0.055 28.747 28.738 -0.077 0.000 0.922 185 Q HN 0.448 nan 8.270 nan 0.000 0.445 186 F N 0.550 120.477 119.950 -0.037 0.000 2.776 186 F HA 0.118 5.310 4.527 1.108 0.000 0.300 186 F C 0.181 175.969 175.800 -0.020 0.000 1.116 186 F CA 0.045 58.033 58.000 -0.019 0.000 1.375 186 F CB 0.460 39.462 39.000 0.004 0.000 1.109 186 F HN -0.160 nan 8.300 nan 0.000 0.585 187 K N 0.480 120.946 120.400 0.110 0.000 3.150 187 K HA -0.152 4.832 4.320 1.107 0.000 0.267 187 K C -1.022 175.651 176.600 0.123 0.000 1.028 187 K CA -0.027 56.304 56.287 0.073 0.000 0.753 187 K CB -1.964 30.553 32.500 0.028 0.000 1.288 187 K HN 0.019 nan 8.250 nan 0.000 0.473 188 V N 0.817 120.828 119.914 0.162 0.000 2.459 188 V HA 0.310 5.094 4.120 1.107 0.000 0.295 188 V C -1.911 174.287 176.094 0.173 0.000 1.029 188 V CA -1.967 60.416 62.300 0.137 0.000 0.874 188 V CB 1.642 33.527 31.823 0.103 0.000 0.985 188 V HN 0.042 nan 8.190 nan 0.000 0.438 189 P HA 0.302 nan 4.420 nan 0.000 0.271 189 P C -0.961 176.440 177.300 0.168 0.000 1.216 189 P CA 0.096 63.267 63.100 0.119 0.000 0.776 189 P CB 0.272 31.999 31.700 0.046 0.000 0.881 190 F N 1.718 121.692 119.950 0.039 0.000 2.629 190 F HA 0.841 6.033 4.527 1.108 0.000 0.316 190 F C -1.751 174.062 175.800 0.021 0.000 1.081 190 F CA -1.400 56.614 58.000 0.023 0.000 0.954 190 F CB 1.331 40.341 39.000 0.016 0.000 1.337 190 F HN 0.245 nan 8.300 nan 0.000 0.474 191 V N 2.342 122.261 119.914 0.009 0.000 2.969 191 V HA 0.648 5.432 4.120 1.107 0.000 0.304 191 V C -1.803 174.402 176.094 0.186 0.000 1.192 191 V CA -0.716 61.535 62.300 -0.082 0.000 0.962 191 V CB 2.362 34.119 31.823 -0.110 0.000 1.045 191 V HN 0.887 nan 8.190 nan 0.000 0.428 192 V N 6.381 126.407 119.914 0.186 0.000 2.370 192 V HA 0.526 5.311 4.120 1.107 0.000 0.279 192 V C -0.305 175.829 176.094 0.066 0.000 1.029 192 V CA -0.363 62.023 62.300 0.144 0.000 0.870 192 V CB 1.583 33.500 31.823 0.156 0.000 0.984 192 V HN 0.630 nan 8.190 nan 0.000 0.451 193 V N 6.790 126.732 119.914 0.048 0.000 2.327 193 V HA 0.501 5.285 4.120 1.107 0.000 0.272 193 V C 0.101 176.211 176.094 0.027 0.000 1.019 193 V CA -0.541 61.775 62.300 0.026 0.000 0.814 193 V CB 0.938 32.769 31.823 0.014 0.000 1.040 193 V HN 0.853 nan 8.190 nan 0.000 0.440 194 R N 2.075 122.593 120.500 0.029 0.000 2.939 194 R HA 0.958 5.962 4.340 1.107 0.000 0.254 194 R C -0.499 175.821 176.300 0.033 0.000 1.123 194 R CA -0.587 55.535 56.100 0.036 0.000 1.020 194 R CB 2.290 32.618 30.300 0.048 0.000 1.206 194 R HN 0.667 nan 8.270 nan 0.000 0.491 195 A N 0.986 123.833 122.820 0.045 0.000 2.469 195 A HA 0.577 5.561 4.320 1.107 0.000 0.299 195 A C -0.969 176.654 177.584 0.065 0.000 1.098 195 A CA -0.740 51.323 52.037 0.043 0.000 0.737 195 A CB 1.070 20.092 19.000 0.036 0.000 1.312 195 A HN 0.409 nan 8.150 nan 0.000 0.414 196 I N 1.970 122.573 120.570 0.055 0.000 2.441 196 I HA 0.220 5.054 4.170 1.107 0.000 0.287 196 I C 1.164 177.326 176.117 0.075 0.000 1.049 196 I CA 0.391 61.731 61.300 0.067 0.000 1.381 196 I CB 1.036 39.060 38.000 0.040 0.000 1.409 196 I HN 0.768 nan 8.210 nan 0.000 0.523 197 S N 2.803 118.589 115.700 0.142 0.000 2.578 197 S HA 0.294 5.429 4.470 1.107 0.000 0.228 197 S C -0.118 174.618 174.600 0.227 0.000 1.022 197 S CA -0.372 57.949 58.200 0.202 0.000 0.967 197 S CB 0.087 63.461 63.200 0.289 0.000 0.914 197 S HN 0.787 nan 8.310 nan 0.000 0.515 198 D N -1.670 118.827 120.400 0.161 0.000 2.808 198 D HA 0.283 5.587 4.640 1.107 0.000 0.294 198 D C -0.752 175.587 176.300 0.065 0.000 1.278 198 D CA -0.791 53.295 54.000 0.142 0.000 0.756 198 D CB 0.874 41.837 40.800 0.271 0.000 1.271 198 D HN -0.153 nan 8.370 nan 0.000 0.425 199 V N 0.133 120.063 119.914 0.026 0.000 3.176 199 V HA 0.572 5.357 4.120 1.107 0.000 0.332 199 V C 0.792 176.823 176.094 -0.105 0.000 1.414 199 V CA 0.605 62.885 62.300 -0.034 0.000 1.133 199 V CB -0.459 31.334 31.823 -0.050 0.000 1.088 199 V HN 1.299 nan 8.190 nan 0.000 0.473 200 A N 1.229 124.005 122.820 -0.073 0.000 2.930 200 A HA -0.173 4.811 4.320 1.107 0.000 0.273 200 A C 0.236 177.749 177.584 -0.118 0.000 1.435 200 A CA 1.287 53.247 52.037 -0.128 0.000 0.780 200 A CB -2.057 16.905 19.000 -0.063 0.000 1.034 200 A HN 0.843 nan 8.150 nan 0.000 0.562 201 D N -2.175 118.195 120.400 -0.050 0.000 2.689 201 D HA 0.535 5.839 4.640 1.107 0.000 0.255 201 D C 0.962 177.287 176.300 0.041 0.000 1.113 201 D CA -0.273 53.712 54.000 -0.025 0.000 1.115 201 D CB 0.152 40.927 40.800 -0.041 0.000 1.334 201 D HN -0.005 nan 8.370 nan 0.000 0.621 202 K N -0.541 119.882 120.400 0.037 0.000 2.228 202 K HA -0.188 4.796 4.320 1.107 0.000 0.205 202 K C 1.029 177.679 176.600 0.083 0.000 1.045 202 K CA 1.642 57.964 56.287 0.058 0.000 0.931 202 K CB -0.110 32.414 32.500 0.039 0.000 0.727 202 K HN 0.521 nan 8.250 nan 0.000 0.458 203 E N -0.175 120.076 120.200 0.085 0.000 2.472 203 E HA -0.019 4.995 4.350 1.107 0.000 0.196 203 E C 1.694 178.391 176.600 0.162 0.000 1.033 203 E CA 0.423 56.886 56.400 0.105 0.000 0.886 203 E CB 0.346 30.096 29.700 0.084 0.000 0.944 203 E HN 0.254 nan 8.360 nan 0.000 0.492 204 S N 1.701 117.517 115.700 0.194 0.000 2.399 204 S HA -0.076 5.058 4.470 1.107 0.000 0.231 204 S C -0.863 174.002 174.600 0.442 0.000 1.022 204 S CA 0.525 58.909 58.200 0.306 0.000 0.983 204 S CB -1.294 62.052 63.200 0.244 0.000 0.803 204 S HN 0.108 nan 8.310 nan 0.000 0.480 205 P HA -0.038 nan 4.420 nan 0.000 0.215 205 P C 1.530 178.950 177.300 0.201 0.000 1.157 205 P CA 0.978 64.177 63.100 0.164 0.000 0.868 205 P CB -0.164 31.570 31.700 0.056 0.000 0.788 206 L N -1.308 120.016 121.223 0.168 0.000 2.072 206 L HA -0.103 4.901 4.340 1.107 0.000 0.205 206 L C 2.651 179.630 176.870 0.181 0.000 1.079 206 L CA 1.498 56.419 54.840 0.134 0.000 0.752 206 L CB -1.333 40.784 42.059 0.096 0.000 0.906 206 L HN 0.030 nan 8.230 nan 0.000 0.436 207 S N 0.182 116.035 115.700 0.255 0.000 2.368 207 S HA -0.293 4.841 4.470 1.107 0.000 0.226 207 S C 2.021 176.869 174.600 0.413 0.000 1.044 207 S CA 1.879 60.303 58.200 0.373 0.000 1.062 207 S CB -0.434 62.955 63.200 0.315 0.000 0.931 207 S HN 0.411 nan 8.310 nan 0.000 0.440 208 F N 2.319 122.419 119.950 0.251 0.000 2.069 208 F HA -0.112 5.080 4.527 1.109 0.000 0.298 208 F C 2.334 178.214 175.800 0.134 0.000 1.113 208 F CA 2.325 60.464 58.000 0.231 0.000 1.214 208 F CB -0.700 38.465 39.000 0.276 0.000 0.978 208 F HN 0.313 nan 8.300 nan 0.000 0.474 209 E N 0.798 121.053 120.200 0.091 0.000 2.070 209 E HA -0.300 4.714 4.350 1.107 0.000 0.197 209 E C 2.108 178.611 176.600 -0.162 0.000 1.004 209 E CA 2.140 58.499 56.400 -0.067 0.000 0.805 209 E CB -0.597 29.122 29.700 0.033 0.000 0.744 209 E HN 0.668 nan 8.360 nan 0.000 0.451 210 E N -1.644 118.474 120.200 -0.137 0.000 2.072 210 E HA -0.114 4.900 4.350 1.107 0.000 0.190 210 E C 0.995 177.307 176.600 -0.480 0.000 0.982 210 E CA 1.013 57.203 56.400 -0.351 0.000 0.803 210 E CB -0.086 29.327 29.700 -0.478 0.000 0.755 210 E HN 0.376 nan 8.360 nan 0.000 0.453 211 F N -0.054 119.845 119.950 -0.086 0.000 2.653 211 F HA 0.113 5.304 4.527 1.107 0.000 0.304 211 F C 1.407 177.126 175.800 -0.135 0.000 1.092 211 F CA -0.337 57.618 58.000 -0.075 0.000 1.279 211 F CB 0.328 39.320 39.000 -0.014 0.000 1.044 211 F HN 0.083 nan 8.300 nan 0.000 0.564 212 L N 2.088 123.209 121.223 -0.171 0.000 2.042 212 L HA -0.036 4.968 4.340 1.107 0.000 0.210 212 L C -0.791 176.003 176.870 -0.126 0.000 1.076 212 L CA 2.231 56.901 54.840 -0.283 0.000 0.749 212 L CB -1.624 40.044 42.059 -0.651 0.000 0.893 212 L HN -0.095 nan 8.230 nan 0.000 0.432 213 P HA -0.180 nan 4.420 nan 0.000 0.215 213 P C 1.991 179.283 177.300 -0.013 0.000 1.157 213 P CA 1.351 64.412 63.100 -0.065 0.000 0.868 213 P CB -0.161 31.491 31.700 -0.080 0.000 0.788 214 L N -0.054 121.189 121.223 0.033 0.000 1.989 214 L HA -0.177 4.828 4.340 1.107 0.000 0.211 214 L C 2.264 179.172 176.870 0.062 0.000 1.071 214 L CA 2.482 57.371 54.840 0.082 0.000 0.749 214 L CB -1.560 40.621 42.059 0.204 0.000 0.890 214 L HN -0.092 nan 8.230 nan 0.000 0.431 215 A N -0.476 122.385 122.820 0.068 0.000 1.940 215 A HA -0.125 4.859 4.320 1.107 0.000 0.219 215 A C 2.453 180.056 177.584 0.033 0.000 1.176 215 A CA 1.982 54.052 52.037 0.054 0.000 0.631 215 A CB -1.254 17.789 19.000 0.072 0.000 0.814 215 A HN 0.665 nan 8.150 nan 0.000 0.446 216 A N 0.069 122.898 122.820 0.015 0.000 1.877 216 A HA -0.173 4.811 4.320 1.107 0.000 0.216 216 A C 2.111 179.696 177.584 0.001 0.000 1.186 216 A CA 1.788 53.827 52.037 0.003 0.000 0.620 216 A CB -0.451 18.540 19.000 -0.016 0.000 0.822 216 A HN 0.568 nan 8.150 nan 0.000 0.443 217 K N -0.385 120.017 120.400 0.003 0.000 2.026 217 K HA -0.125 4.860 4.320 1.107 0.000 0.208 217 K C 2.458 179.062 176.600 0.008 0.000 1.048 217 K CA 1.485 57.773 56.287 0.002 0.000 0.929 217 K CB -0.338 32.165 32.500 0.006 0.000 0.713 217 K HN 0.444 nan 8.250 nan 0.000 0.439 218 S N 0.725 116.435 115.700 0.017 0.000 2.356 218 S HA -0.167 4.967 4.470 1.107 0.000 0.223 218 S C 2.240 176.848 174.600 0.012 0.000 1.032 218 S CA 1.846 60.057 58.200 0.018 0.000 1.005 218 S CB -0.283 62.933 63.200 0.026 0.000 0.867 218 S HN 0.307 nan 8.310 nan 0.000 0.449 219 S N 0.177 115.886 115.700 0.014 0.000 2.383 219 S HA -0.030 5.104 4.470 1.107 0.000 0.227 219 S C 2.085 176.688 174.600 0.005 0.000 1.026 219 S CA 1.735 59.943 58.200 0.013 0.000 0.981 219 S CB -0.653 62.560 63.200 0.020 0.000 0.818 219 S HN 0.608 nan 8.310 nan 0.000 0.472 220 S N 1.404 117.104 115.700 0.000 0.000 2.368 220 S HA 0.075 5.209 4.470 1.107 0.000 0.224 220 S C 2.235 176.831 174.600 -0.007 0.000 1.029 220 S CA 0.960 59.155 58.200 -0.008 0.000 0.988 220 S CB -0.657 62.534 63.200 -0.015 0.000 0.838 220 S HN 0.699 nan 8.310 nan 0.000 0.462 221 A N 1.858 124.676 122.820 -0.004 0.000 1.940 221 A HA -0.107 4.877 4.320 1.107 0.000 0.219 221 A C 2.133 179.715 177.584 -0.003 0.000 1.176 221 A CA 1.378 53.413 52.037 -0.003 0.000 0.631 221 A CB -0.532 18.468 19.000 0.000 0.000 0.814 221 A HN 0.353 nan 8.150 nan 0.000 0.446 222 M N -0.625 118.974 119.600 -0.001 0.000 2.086 222 M HA -0.102 5.042 4.480 1.107 0.000 0.261 222 M C 2.220 178.518 176.300 -0.003 0.000 1.067 222 M CA 1.370 56.669 55.300 -0.002 0.000 1.116 222 M CB -1.068 31.531 32.600 -0.002 0.000 1.348 222 M HN 0.270 nan 8.290 nan 0.000 0.407 223 V N 0.385 120.297 119.914 -0.002 0.000 2.453 223 V HA -0.226 4.558 4.120 1.107 0.000 0.247 223 V C 2.433 178.524 176.094 -0.005 0.000 1.048 223 V CA 1.027 63.325 62.300 -0.003 0.000 1.049 223 V CB -0.840 30.982 31.823 -0.002 0.000 0.672 223 V HN 0.343 nan 8.190 nan 0.000 0.457 224 L N 0.422 121.641 121.223 -0.007 0.000 1.990 224 L HA -0.183 4.821 4.340 1.107 0.000 0.213 224 L C 2.506 179.373 176.870 -0.005 0.000 1.072 224 L CA 2.065 56.900 54.840 -0.008 0.000 0.755 224 L CB -0.782 41.271 42.059 -0.009 0.000 0.889 224 L HN 0.133 nan 8.230 nan 0.000 0.432 225 K N -0.445 119.953 120.400 -0.004 0.000 2.001 225 K HA -0.206 4.778 4.320 1.107 0.000 0.214 225 K C 2.139 178.737 176.600 -0.003 0.000 1.050 225 K CA 2.371 58.656 56.287 -0.003 0.000 0.934 225 K CB -0.831 31.667 32.500 -0.003 0.000 0.718 225 K HN 0.438 nan 8.250 nan 0.000 0.443 226 M N 0.529 120.127 119.600 -0.004 0.000 2.089 226 M HA -0.211 4.933 4.480 1.107 0.000 0.257 226 M C 2.295 178.594 176.300 -0.002 0.000 1.071 226 M CA 1.512 56.810 55.300 -0.003 0.000 1.096 226 M CB -0.621 31.977 32.600 -0.003 0.000 1.330 226 M HN -0.128 nan 8.290 nan 0.000 0.403 227 V N 0.310 120.223 119.914 -0.001 0.000 2.252 227 V HA -0.313 4.471 4.120 1.107 0.000 0.249 227 V C 2.232 178.326 176.094 0.000 0.000 1.056 227 V CA 2.427 64.727 62.300 0.000 0.000 1.022 227 V CB -0.803 31.020 31.823 -0.001 0.000 0.641 227 V HN 0.505 nan 8.190 nan 0.000 0.445 228 E N 0.222 120.422 120.200 -0.001 0.000 2.055 228 E HA -0.285 4.729 4.350 1.107 0.000 0.209 228 E C 1.808 178.408 176.600 0.000 0.000 1.036 228 E CA 2.066 58.466 56.400 -0.000 0.000 0.849 228 E CB -0.352 29.347 29.700 -0.001 0.000 0.767 228 E HN 0.471 nan 8.360 nan 0.000 0.461 229 L N 0.223 121.446 121.223 -0.001 0.000 2.456 229 L HA 0.016 5.021 4.340 1.107 0.000 0.224 229 L C 0.738 177.608 176.870 -0.000 0.000 1.148 229 L CA 0.851 55.690 54.840 -0.001 0.000 0.825 229 L CB -0.500 41.558 42.059 -0.003 0.000 0.937 229 L HN 0.160 nan 8.230 nan 0.000 0.450 230 L N 0.000 121.224 121.223 0.001 0.000 2.949 230 L HA 0.000 5.004 4.340 1.107 0.000 0.249 230 L CA 0.000 54.842 54.840 0.002 0.000 0.813 230 L CB 0.000 42.061 42.059 0.003 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502