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 2aqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRAVITGLG IVSSIGNNQQ EVLASLREGR SGITFSQELK DSGMRSHVWG DATA SEQUENCE NVKLDTTGLI DRKVVRFMSD ASIYAFLSME QAIADAGLSP EAYQNNPRVG DATA SEQUENCE LIAGSGGGSP RFQVFGADAM RGPRGLKAVG PYVVTKAMAS GVSACLATPF DATA SEQUENCE KIHGVNYSIS SACATSAHCI GNAVEQIQLG KQDIVFAGGG EELCWEMACE DATA SEQUENCE FDAMGALSTK YNDTPEKASR TYDAHRDGFV IAGGGGMVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADMV APSGEGAVRC MKMAMHGVDT PIDYLNSHGT DATA SEQUENCE STPVGDVKEL AAIREVFGDK SPAISATKAM TGHSLGAAGV QEAIYSLLML DATA SEQUENCE EHGFIAPSIN IEELDEQAAG LNIVTETTDR ELTTVMSNSF GFGGTNATLV DATA SEQUENCE MRKL 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.804 122.209 120.400 0.009 0.000 2.154 2 K HA 0.746 5.066 4.320 0.000 0.000 0.264 2 K C -0.312 176.291 176.600 0.005 0.000 1.008 2 K CA -0.491 55.799 56.287 0.005 0.000 0.937 2 K CB 1.283 33.783 32.500 -0.001 0.000 1.002 2 K HN 0.852 nan 8.250 nan 0.000 0.469 3 R N 0.276 120.778 120.500 0.003 0.000 2.457 3 R HA 0.470 4.810 4.340 0.000 0.000 0.284 3 R C -0.350 175.944 176.300 -0.009 0.000 1.024 3 R CA -0.518 55.583 56.100 0.001 0.000 1.025 3 R CB 1.335 31.636 30.300 0.003 0.000 1.063 3 R HN 0.642 nan 8.270 nan 0.000 0.493 4 A N 2.202 125.013 122.820 -0.014 0.000 2.342 4 A HA 0.630 4.951 4.320 0.000 0.000 0.323 4 A C -0.486 177.080 177.584 -0.030 0.000 1.125 4 A CA -0.701 51.317 52.037 -0.031 0.000 0.785 4 A CB 1.199 20.173 19.000 -0.044 0.000 1.221 4 A HN 0.537 nan 8.150 nan 0.000 0.463 5 V N -0.004 119.888 119.914 -0.036 0.000 3.001 5 V HA 0.723 4.844 4.120 0.000 0.000 0.314 5 V C -0.698 175.377 176.094 -0.032 0.000 1.099 5 V CA -1.068 61.214 62.300 -0.029 0.000 0.989 5 V CB 1.776 33.583 31.823 -0.027 0.000 1.040 5 V HN 0.617 nan 8.190 nan 0.000 0.434 6 I N 3.331 123.898 120.570 -0.004 0.000 2.304 6 I HA 0.400 4.570 4.170 0.000 0.000 0.291 6 I C 1.161 177.352 176.117 0.124 0.000 1.018 6 I CA 0.174 61.487 61.300 0.021 0.000 1.260 6 I CB 0.973 38.971 38.000 -0.003 0.000 1.390 6 I HN 1.031 nan 8.210 nan 0.000 0.475 7 T N 1.236 115.848 114.554 0.096 0.000 3.085 7 T HA 0.509 4.859 4.350 0.000 0.000 0.264 7 T C 0.557 175.399 174.700 0.236 0.000 1.019 7 T CA -0.277 61.896 62.100 0.122 0.000 0.910 7 T CB 0.484 69.373 68.868 0.035 0.000 1.059 7 T HN 0.762 nan 8.240 nan 0.000 0.542 8 G N 1.296 110.249 108.800 0.256 0.000 2.579 8 G HA2 0.548 4.508 3.960 0.000 0.000 0.292 8 G HA3 0.548 4.508 3.960 0.000 0.000 0.292 8 G C -2.182 172.738 174.900 0.033 0.000 1.484 8 G CA -0.845 44.398 45.100 0.238 0.000 0.813 8 G HN 0.724 nan 8.290 nan 0.000 0.515 9 L N -1.600 119.616 121.223 -0.012 0.000 2.540 9 L HA 1.052 5.392 4.340 0.000 0.000 0.256 9 L C -0.142 176.687 176.870 -0.067 0.000 1.001 9 L CA -0.659 54.111 54.840 -0.117 0.000 0.843 9 L CB 1.833 43.719 42.059 -0.288 0.000 1.436 9 L HN 1.415 nan 8.230 nan 0.000 0.410 10 G N 0.816 109.566 108.800 -0.084 0.000 2.706 10 G HA2 0.766 4.726 3.960 0.000 0.000 0.297 10 G HA3 0.766 4.726 3.960 0.000 0.000 0.297 10 G C -2.110 172.748 174.900 -0.070 0.000 1.403 10 G CA -0.645 44.416 45.100 -0.065 0.000 0.954 10 G HN 1.016 nan 8.290 nan 0.000 0.500 11 I N 1.040 121.581 120.570 -0.047 0.000 2.710 11 I HA 0.533 4.703 4.170 0.000 0.000 0.290 11 I C -1.454 174.643 176.117 -0.033 0.000 1.318 11 I CA -0.837 60.432 61.300 -0.052 0.000 1.045 11 I CB 2.228 40.193 38.000 -0.059 0.000 1.307 11 I HN 0.335 nan 8.210 nan 0.000 0.424 12 V N 6.820 126.702 119.914 -0.053 0.000 2.376 12 V HA 0.661 4.782 4.120 0.000 0.000 0.287 12 V C -0.173 175.824 176.094 -0.160 0.000 1.015 12 V CA -0.189 62.056 62.300 -0.093 0.000 0.834 12 V CB 1.251 33.020 31.823 -0.090 0.000 1.001 12 V HN 0.815 nan 8.190 nan 0.000 0.428 13 S N 2.456 118.087 115.700 -0.115 0.000 2.720 13 S HA 0.440 4.910 4.470 0.000 0.000 0.287 13 S C 1.122 175.664 174.600 -0.097 0.000 1.168 13 S CA 0.113 58.256 58.200 -0.096 0.000 0.832 13 S CB 1.722 64.946 63.200 0.040 0.000 1.166 13 S HN 0.877 nan 8.310 nan 0.000 0.493 14 S N 0.484 116.138 115.700 -0.076 0.000 2.419 14 S HA -0.083 4.387 4.470 0.000 0.000 0.233 14 S C 1.454 176.029 174.600 -0.041 0.000 1.016 14 S CA 1.130 59.287 58.200 -0.071 0.000 0.974 14 S CB -1.149 62.023 63.200 -0.047 0.000 0.786 14 S HN 1.092 nan 8.310 nan 0.000 0.492 15 I N -2.365 118.188 120.570 -0.028 0.000 3.927 15 I HA 0.688 4.858 4.170 0.000 0.000 0.332 15 I C 0.532 176.635 176.117 -0.023 0.000 1.485 15 I CA -0.386 60.891 61.300 -0.037 0.000 1.131 15 I CB 0.248 38.199 38.000 -0.082 0.000 1.092 15 I HN 0.305 nan 8.210 nan 0.000 0.410 16 G N 1.016 109.806 108.800 -0.016 0.000 2.386 16 G HA2 0.028 3.988 3.960 0.000 0.000 0.302 16 G HA3 0.028 3.988 3.960 0.000 0.000 0.302 16 G C -0.837 174.054 174.900 -0.015 0.000 1.629 16 G CA -0.661 44.433 45.100 -0.010 0.000 0.917 16 G HN -0.005 nan 8.290 nan 0.000 0.676 17 N N 0.097 118.789 118.700 -0.015 0.000 2.336 17 N HA 0.114 4.854 4.740 0.000 0.000 0.189 17 N C 0.405 175.915 175.510 -0.001 0.000 1.113 17 N CA 0.685 53.727 53.050 -0.014 0.000 0.858 17 N CB 0.274 38.757 38.487 -0.006 0.000 0.970 17 N HN 0.825 nan 8.380 nan 0.000 0.471 18 N N -1.752 116.951 118.700 0.004 0.000 3.116 18 N HA -0.011 4.730 4.740 0.000 0.000 0.244 18 N C 0.356 175.876 175.510 0.017 0.000 1.485 18 N CA -0.679 52.376 53.050 0.010 0.000 0.884 18 N CB 0.474 38.969 38.487 0.013 0.000 1.415 18 N HN -0.150 nan 8.380 nan 0.000 0.524 19 Q N -1.083 118.731 119.800 0.024 0.000 2.224 19 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 19 Q C 0.763 176.778 176.000 0.024 0.000 0.970 19 Q CA 1.527 57.352 55.803 0.037 0.000 0.865 19 Q CB -0.264 28.507 28.738 0.054 0.000 0.922 19 Q HN 0.644 nan 8.270 nan 0.000 0.445 20 Q N 1.307 121.116 119.800 0.014 0.000 2.016 20 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 20 Q C 1.857 177.839 176.000 -0.030 0.000 0.978 20 Q CA 1.899 57.694 55.803 -0.012 0.000 0.833 20 Q CB 0.007 28.743 28.738 -0.003 0.000 0.895 20 Q HN 0.536 nan 8.270 nan 0.000 0.427 21 E N -0.195 119.996 120.200 -0.016 0.000 2.110 21 E HA -0.160 4.191 4.350 0.000 0.000 0.193 21 E C 1.990 178.577 176.600 -0.023 0.000 0.988 21 E CA 1.284 57.671 56.400 -0.021 0.000 0.804 21 E CB -0.034 29.658 29.700 -0.012 0.000 0.745 21 E HN 0.113 nan 8.360 nan 0.000 0.458 22 V N 1.734 121.648 119.914 0.001 0.000 2.358 22 V HA -0.236 3.885 4.120 0.000 0.000 0.246 22 V C 2.301 178.391 176.094 -0.007 0.000 1.047 22 V CA 1.250 63.563 62.300 0.021 0.000 1.035 22 V CB -0.370 31.523 31.823 0.116 0.000 0.658 22 V HN 0.344 nan 8.190 nan 0.000 0.452 23 L N 0.028 121.236 121.223 -0.025 0.000 2.042 23 L HA -0.224 4.117 4.340 0.000 0.000 0.210 23 L C 2.577 179.360 176.870 -0.145 0.000 1.076 23 L CA 2.109 56.896 54.840 -0.089 0.000 0.749 23 L CB -0.577 41.352 42.059 -0.216 0.000 0.893 23 L HN 0.400 nan 8.230 nan 0.000 0.432 24 A N -1.206 121.541 122.820 -0.122 0.000 1.902 24 A HA -0.189 4.132 4.320 0.000 0.000 0.217 24 A C 2.367 179.887 177.584 -0.106 0.000 1.181 24 A CA 1.993 53.957 52.037 -0.123 0.000 0.623 24 A CB -0.562 18.386 19.000 -0.086 0.000 0.818 24 A HN 0.503 nan 8.150 nan 0.000 0.443 25 S N -0.263 115.387 115.700 -0.083 0.000 2.387 25 S HA -0.007 4.463 4.470 0.000 0.000 0.226 25 S C 1.802 176.351 174.600 -0.084 0.000 1.026 25 S CA 1.172 59.325 58.200 -0.078 0.000 0.972 25 S CB -0.373 62.781 63.200 -0.076 0.000 0.814 25 S HN 0.505 nan 8.310 nan 0.000 0.477 26 L N 0.910 122.088 121.223 -0.075 0.000 2.056 26 L HA -0.046 4.294 4.340 0.000 0.000 0.207 26 L C 2.729 179.623 176.870 0.039 0.000 1.078 26 L CA 1.163 56.000 54.840 -0.006 0.000 0.749 26 L CB -0.393 41.738 42.059 0.120 0.000 0.901 26 L HN 0.200 nan 8.230 nan 0.000 0.433 27 R N -0.171 120.249 120.500 -0.133 0.000 2.115 27 R HA -0.164 4.176 4.340 0.000 0.000 0.226 27 R C 2.082 178.303 176.300 -0.132 0.000 1.100 27 R CA 1.113 57.051 56.100 -0.270 0.000 0.980 27 R CB -0.079 29.912 30.300 -0.515 0.000 0.875 27 R HN 0.229 nan 8.270 nan 0.000 0.445 28 E N -0.080 120.058 120.200 -0.104 0.000 2.371 28 E HA -0.029 4.321 4.350 0.000 0.000 0.194 28 E C 0.691 177.265 176.600 -0.044 0.000 1.012 28 E CA 0.812 57.170 56.400 -0.070 0.000 0.860 28 E CB 0.100 29.760 29.700 -0.067 0.000 0.811 28 E HN 0.378 nan 8.360 nan 0.000 0.502 29 G N 1.456 110.234 108.800 -0.038 0.000 2.221 29 G HA2 -0.398 3.562 3.960 0.000 0.000 0.265 29 G HA3 -0.398 3.562 3.960 0.000 0.000 0.265 29 G C 0.076 174.954 174.900 -0.037 0.000 1.041 29 G CA 0.494 45.576 45.100 -0.029 0.000 0.807 29 G HN 0.376 nan 8.290 nan 0.000 0.502 30 R N 0.246 120.719 120.500 -0.046 0.000 2.491 30 R HA 0.475 4.815 4.340 0.000 0.000 0.283 30 R C 0.755 177.030 176.300 -0.041 0.000 1.072 30 R CA 0.356 56.433 56.100 -0.039 0.000 1.048 30 R CB 0.482 30.758 30.300 -0.040 0.000 0.983 30 R HN 0.258 nan 8.270 nan 0.000 0.450 31 S N 1.842 117.528 115.700 -0.023 0.000 2.565 31 S HA 0.298 4.768 4.470 0.000 0.000 0.274 31 S C 0.825 175.423 174.600 -0.003 0.000 1.309 31 S CA -0.316 57.876 58.200 -0.014 0.000 1.043 31 S CB 1.344 64.545 63.200 0.002 0.000 0.939 31 S HN 0.787 nan 8.310 nan 0.000 0.504 32 G N 3.820 112.619 108.800 -0.000 0.000 3.337 32 G HA2 0.234 4.194 3.960 0.000 0.000 0.246 32 G HA3 0.234 4.194 3.960 0.000 0.000 0.246 32 G C 0.066 174.998 174.900 0.052 0.000 1.131 32 G CA -0.224 44.883 45.100 0.011 0.000 0.773 32 G HN 0.606 nan 8.290 nan 0.000 0.544 33 I N 2.655 123.270 120.570 0.075 0.000 2.342 33 I HA 0.362 4.532 4.170 0.000 0.000 0.291 33 I C 0.493 176.711 176.117 0.169 0.000 1.010 33 I CA -0.459 60.920 61.300 0.132 0.000 1.308 33 I CB 0.442 38.509 38.000 0.112 0.000 1.400 33 I HN 0.047 nan 8.210 nan 0.000 0.488 34 T N 2.756 117.466 114.554 0.261 0.000 2.906 34 T HA 0.536 4.886 4.350 0.000 0.000 0.295 34 T C -0.430 174.418 174.700 0.247 0.000 1.075 34 T CA -0.748 61.511 62.100 0.266 0.000 1.005 34 T CB 1.814 70.858 68.868 0.293 0.000 1.136 34 T HN 0.239 nan 8.240 nan 0.000 0.498 35 F N 1.853 121.846 119.950 0.070 0.000 2.572 35 F HA 0.460 4.987 4.527 0.000 0.000 0.370 35 F C 0.568 176.274 175.800 -0.155 0.000 1.103 35 F CA 0.218 58.204 58.000 -0.025 0.000 1.286 35 F CB 0.653 39.650 39.000 -0.005 0.000 1.105 35 F HN 0.691 nan 8.300 nan 0.000 0.583 36 S N 4.978 119.871 115.700 -1.346 0.000 2.566 36 S HA 0.189 4.659 4.470 0.000 0.000 0.324 36 S C 0.477 174.224 174.600 -1.421 0.000 1.081 36 S CA -0.734 56.602 58.200 -1.441 0.000 1.105 36 S CB 1.377 63.254 63.200 -2.205 0.000 0.981 36 S HN 0.893 nan 8.310 nan 0.000 0.464 37 Q N 3.480 122.800 119.800 -0.800 0.000 2.119 37 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 37 Q C 1.790 177.558 176.000 -0.387 0.000 0.972 37 Q CA 2.289 57.847 55.803 -0.410 0.000 0.847 37 Q CB -0.219 28.497 28.738 -0.036 0.000 0.903 37 Q HN 0.914 nan 8.270 nan 0.000 0.433 38 E N -0.458 119.524 120.200 -0.364 0.000 2.085 38 E HA -0.214 4.136 4.350 0.000 0.000 0.194 38 E C 1.822 178.251 176.600 -0.284 0.000 0.994 38 E CA 1.411 57.675 56.400 -0.227 0.000 0.801 38 E CB -0.195 29.500 29.700 -0.008 0.000 0.743 38 E HN 0.462 nan 8.360 nan 0.000 0.453 39 L N 0.453 121.395 121.223 -0.467 0.000 2.017 39 L HA -0.178 4.162 4.340 0.000 0.000 0.208 39 L C 2.871 179.572 176.870 -0.283 0.000 1.073 39 L CA 1.647 56.313 54.840 -0.291 0.000 0.745 39 L CB -0.586 41.274 42.059 -0.332 0.000 0.894 39 L HN 0.150 nan 8.230 nan 0.000 0.432 40 K N 0.451 120.547 120.400 -0.506 0.000 2.009 40 K HA -0.233 4.087 4.320 0.000 0.000 0.210 40 K C 1.718 178.104 176.600 -0.357 0.000 1.049 40 K CA 2.055 57.949 56.287 -0.654 0.000 0.929 40 K CB -0.067 31.947 32.500 -0.809 0.000 0.714 40 K HN 0.165 nan 8.250 nan 0.000 0.440 41 D N 0.097 120.314 120.400 -0.305 0.000 2.190 41 D HA -0.159 4.482 4.640 0.000 0.000 0.200 41 D C 1.933 178.052 176.300 -0.301 0.000 0.992 41 D CA 1.680 55.529 54.000 -0.251 0.000 0.854 41 D CB -0.271 40.394 40.800 -0.224 0.000 0.936 41 D HN 0.421 nan 8.370 nan 0.000 0.462 42 S N -1.137 114.344 115.700 -0.365 0.000 2.481 42 S HA 0.116 4.586 4.470 0.000 0.000 0.231 42 S C 1.742 176.183 174.600 -0.266 0.000 0.996 42 S CA 1.039 58.946 58.200 -0.489 0.000 0.942 42 S CB 0.246 63.107 63.200 -0.566 0.000 0.768 42 S HN 0.353 nan 8.310 nan 0.000 0.520 43 G N 0.451 109.157 108.800 -0.156 0.000 2.154 43 G HA2 -0.185 3.775 3.960 0.000 0.000 0.186 43 G HA3 -0.185 3.775 3.960 0.000 0.000 0.186 43 G C -0.035 174.873 174.900 0.013 0.000 1.000 43 G CA -0.021 45.039 45.100 -0.067 0.000 0.664 43 G HN 0.457 nan 8.290 nan 0.000 0.513 44 M N -0.474 119.150 119.600 0.040 0.000 2.202 44 M HA 0.432 4.912 4.480 0.000 0.000 0.316 44 M C 1.844 178.254 176.300 0.183 0.000 1.138 44 M CA 0.030 55.395 55.300 0.108 0.000 1.151 44 M CB 0.571 33.243 32.600 0.119 0.000 1.422 44 M HN 0.165 nan 8.290 nan 0.000 0.471 45 R N -0.483 120.062 120.500 0.075 0.000 2.189 45 R HA 0.131 4.471 4.340 0.000 0.000 0.203 45 R C 0.417 176.564 176.300 -0.256 0.000 1.012 45 R CA 0.142 56.205 56.100 -0.061 0.000 1.015 45 R CB 0.273 30.542 30.300 -0.050 0.000 0.938 45 R HN 0.537 nan 8.270 nan 0.000 0.472 46 S N 0.448 116.097 115.700 -0.084 0.000 2.465 46 S HA 0.114 4.584 4.470 0.000 0.000 0.279 46 S C 0.005 174.629 174.600 0.039 0.000 1.201 46 S CA -0.479 57.672 58.200 -0.081 0.000 1.053 46 S CB 0.306 63.492 63.200 -0.023 0.000 0.953 46 S HN 0.342 nan 8.310 nan 0.000 0.488 47 H N 2.521 121.540 119.070 -0.085 0.000 2.581 47 H HA 0.298 4.854 4.556 0.001 0.000 0.275 47 H C 0.028 175.150 175.328 -0.343 0.000 1.126 47 H CA -0.552 55.346 56.048 -0.250 0.000 1.097 47 H CB 0.608 30.308 29.762 -0.103 0.000 1.626 47 H HN 0.450 nan 8.280 nan 0.000 0.565 48 V N -1.405 118.474 119.914 -0.059 0.000 2.715 48 V HA 0.606 4.726 4.120 0.000 0.000 0.310 48 V C -1.140 175.023 176.094 0.115 0.000 1.054 48 V CA -0.897 61.404 62.300 0.001 0.000 0.928 48 V CB 1.920 33.809 31.823 0.109 0.000 1.007 48 V HN 0.383 nan 8.190 nan 0.000 0.437 49 W N 1.334 122.651 121.300 0.029 0.000 3.066 49 W HA 0.813 5.474 4.660 0.000 0.000 0.330 49 W C -0.273 176.267 176.519 0.035 0.000 1.253 49 W CA -1.769 55.596 57.345 0.033 0.000 1.187 49 W CB 0.910 30.385 29.460 0.026 0.000 1.434 49 W HN 0.996 nan 8.180 nan 0.000 0.572 50 G N 3.518 112.433 108.800 0.192 0.000 3.058 50 G HA2 0.313 4.273 3.960 0.000 0.000 0.316 50 G HA3 0.313 4.273 3.960 0.000 0.000 0.316 50 G C -0.366 174.420 174.900 -0.189 0.000 0.951 50 G CA -0.632 44.482 45.100 0.023 0.000 1.535 50 G HN 0.557 nan 8.290 nan 0.000 0.500 51 N N 0.838 119.345 118.700 -0.321 0.000 2.515 51 N HA 0.211 4.952 4.740 0.000 0.000 0.279 51 N C -0.261 175.070 175.510 -0.298 0.000 1.164 51 N CA -0.634 52.094 53.050 -0.537 0.000 0.982 51 N CB 1.927 39.988 38.487 -0.710 0.000 1.170 51 N HN -0.047 nan 8.380 nan 0.000 0.474 52 V N 1.616 121.333 119.914 -0.330 0.000 2.455 52 V HA 0.065 4.185 4.120 0.000 0.000 0.273 52 V C 0.616 176.626 176.094 -0.140 0.000 1.045 52 V CA -0.391 61.746 62.300 -0.272 0.000 0.976 52 V CB 0.300 31.839 31.823 -0.473 0.000 0.993 52 V HN 0.594 nan 8.190 nan 0.000 0.475 53 K N 6.133 126.481 120.400 -0.085 0.000 2.363 53 K HA 0.504 4.824 4.320 0.000 0.000 0.240 53 K C -0.985 175.609 176.600 -0.010 0.000 1.169 53 K CA -0.409 55.862 56.287 -0.027 0.000 1.131 53 K CB 0.733 33.229 32.500 -0.007 0.000 1.771 53 K HN 0.422 nan 8.250 nan 0.000 0.380 54 L N 0.853 122.079 121.223 0.006 0.000 2.526 54 L HA 0.313 4.654 4.340 0.000 0.000 0.263 54 L C -1.602 175.298 176.870 0.051 0.000 0.943 54 L CA -0.434 54.423 54.840 0.029 0.000 0.859 54 L CB 2.237 44.315 42.059 0.032 0.000 1.313 54 L HN 0.200 nan 8.230 nan 0.000 0.406 55 D N 1.931 122.357 120.400 0.044 0.000 2.365 55 D HA 0.219 4.859 4.640 0.000 0.000 0.237 55 D C 0.910 177.237 176.300 0.045 0.000 1.190 55 D CA 0.390 54.416 54.000 0.043 0.000 0.867 55 D CB 1.152 41.971 40.800 0.033 0.000 1.050 55 D HN 0.668 nan 8.370 nan 0.000 0.491 56 T N -0.149 114.436 114.554 0.052 0.000 3.169 56 T HA 0.038 4.389 4.350 0.000 0.000 0.250 56 T C 0.736 175.443 174.700 0.012 0.000 1.111 56 T CA -0.344 61.784 62.100 0.046 0.000 1.010 56 T CB -0.424 68.479 68.868 0.058 0.000 0.984 56 T HN 0.224 nan 8.240 nan 0.000 0.537 57 T N 2.443 117.002 114.554 0.007 0.000 2.867 57 T HA 0.426 4.776 4.350 0.000 0.000 0.297 57 T C 1.552 176.246 174.700 -0.010 0.000 0.989 57 T CA 0.630 62.724 62.100 -0.009 0.000 1.159 57 T CB 0.224 69.090 68.868 -0.003 0.000 0.928 57 T HN 0.690 nan 8.240 nan 0.000 0.538 58 G N 2.345 111.129 108.800 -0.027 0.000 2.184 58 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 58 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 58 G C 0.773 175.665 174.900 -0.013 0.000 0.975 58 G CA 0.064 45.150 45.100 -0.024 0.000 0.642 58 G HN 0.612 nan 8.290 nan 0.000 0.536 59 L N 0.117 121.338 121.223 -0.004 0.000 2.313 59 L HA 0.449 4.789 4.340 0.000 0.000 0.214 59 L C 1.416 178.301 176.870 0.026 0.000 1.119 59 L CA 1.058 55.915 54.840 0.028 0.000 0.809 59 L CB 0.018 42.110 42.059 0.054 0.000 0.933 59 L HN 0.454 nan 8.230 nan 0.000 0.449 60 I N -1.004 119.531 120.570 -0.057 0.000 2.509 60 I HA 0.196 4.366 4.170 0.000 0.000 0.293 60 I C -0.438 175.579 176.117 -0.167 0.000 1.020 60 I CA -1.069 60.131 61.300 -0.166 0.000 1.088 60 I CB 1.646 39.404 38.000 -0.402 0.000 1.267 60 I HN -0.170 nan 8.210 nan 0.000 0.430 61 D N 4.119 124.427 120.400 -0.154 0.000 2.525 61 D HA -0.056 4.584 4.640 0.000 0.000 0.235 61 D C 1.231 177.435 176.300 -0.160 0.000 1.137 61 D CA 0.174 54.100 54.000 -0.123 0.000 0.868 61 D CB 0.956 41.702 40.800 -0.091 0.000 1.180 61 D HN 0.499 nan 8.370 nan 0.000 0.465 62 R N 3.517 123.938 120.500 -0.132 0.000 2.113 62 R HA -0.225 4.115 4.340 0.000 0.000 0.244 62 R C 1.289 177.469 176.300 -0.199 0.000 1.142 62 R CA 1.798 57.804 56.100 -0.157 0.000 0.953 62 R CB -0.122 30.107 30.300 -0.118 0.000 0.860 62 R HN 0.328 nan 8.270 nan 0.000 0.438 63 K N -0.383 119.927 120.400 -0.149 0.000 2.432 63 K HA 0.035 4.356 4.320 0.000 0.000 0.196 63 K C 1.672 178.221 176.600 -0.085 0.000 1.038 63 K CA 0.890 57.099 56.287 -0.131 0.000 0.986 63 K CB 0.337 32.807 32.500 -0.049 0.000 0.782 63 K HN 0.074 nan 8.250 nan 0.000 0.485 64 V N -0.173 119.665 119.914 -0.126 0.000 2.575 64 V HA -0.095 4.026 4.120 0.000 0.000 0.242 64 V C 1.857 177.839 176.094 -0.188 0.000 1.045 64 V CA 0.871 63.100 62.300 -0.119 0.000 1.065 64 V CB 0.400 32.068 31.823 -0.259 0.000 0.717 64 V HN 0.066 nan 8.190 nan 0.000 0.467 65 V N 2.233 121.970 119.914 -0.295 0.000 2.809 65 V HA -0.159 3.961 4.120 0.000 0.000 0.256 65 V C 2.744 178.620 176.094 -0.364 0.000 1.080 65 V CA 1.910 64.016 62.300 -0.323 0.000 1.102 65 V CB -0.596 31.049 31.823 -0.298 0.000 0.705 65 V HN 0.707 nan 8.190 nan 0.000 0.475 66 R N -0.986 119.215 120.500 -0.499 0.000 2.200 66 R HA -0.141 4.199 4.340 0.000 0.000 0.234 66 R C 1.732 177.444 176.300 -0.979 0.000 1.127 66 R CA 2.053 57.648 56.100 -0.841 0.000 0.989 66 R CB -0.686 28.905 30.300 -1.181 0.000 0.869 66 R HN 0.490 nan 8.270 nan 0.000 0.459 67 F N 0.806 120.477 119.950 -0.466 0.000 2.776 67 F HA 0.342 4.870 4.527 0.000 0.000 0.300 67 F C 0.868 176.501 175.800 -0.278 0.000 1.116 67 F CA 0.008 57.835 58.000 -0.289 0.000 1.375 67 F CB 0.191 39.092 39.000 -0.165 0.000 1.109 67 F HN -0.112 nan 8.300 nan 0.000 0.585 68 M N 0.127 119.610 119.600 -0.195 0.000 2.300 68 M HA 0.288 4.768 4.480 0.000 0.000 0.348 68 M C 0.498 176.617 176.300 -0.302 0.000 1.151 68 M CA -0.640 54.541 55.300 -0.198 0.000 1.046 68 M CB 1.615 34.098 32.600 -0.194 0.000 1.647 68 M HN 0.009 nan 8.290 nan 0.000 0.451 69 S N 0.569 116.141 115.700 -0.214 0.000 2.681 69 S HA 0.241 4.712 4.470 0.000 0.000 0.270 69 S C 0.456 174.991 174.600 -0.109 0.000 1.209 69 S CA -0.661 57.483 58.200 -0.092 0.000 0.988 69 S CB 0.873 64.105 63.200 0.053 0.000 1.006 69 S HN 0.671 nan 8.310 nan 0.000 0.558 70 D N 1.035 121.371 120.400 -0.108 0.000 2.144 70 D HA -0.041 4.599 4.640 0.000 0.000 0.199 70 D C 2.222 178.212 176.300 -0.517 0.000 0.984 70 D CA 1.751 55.494 54.000 -0.428 0.000 0.834 70 D CB -0.932 39.613 40.800 -0.426 0.000 0.955 70 D HN 0.683 nan 8.370 nan 0.000 0.465 71 A N 0.491 123.208 122.820 -0.173 0.000 1.908 71 A HA -0.198 4.122 4.320 0.000 0.000 0.218 71 A C 2.462 180.044 177.584 -0.002 0.000 1.181 71 A CA 2.061 54.088 52.037 -0.017 0.000 0.627 71 A CB -0.606 18.420 19.000 0.043 0.000 0.818 71 A HN 0.181 nan 8.150 nan 0.000 0.445 72 S N -0.400 115.281 115.700 -0.031 0.000 2.368 72 S HA -0.068 4.402 4.470 0.000 0.000 0.224 72 S C 1.808 176.429 174.600 0.034 0.000 1.029 72 S CA 1.315 59.525 58.200 0.017 0.000 0.988 72 S CB -0.462 62.732 63.200 -0.010 0.000 0.838 72 S HN 0.537 nan 8.310 nan 0.000 0.462 73 I N 0.447 120.959 120.570 -0.096 0.000 2.163 73 I HA -0.226 3.944 4.170 0.000 0.000 0.243 73 I C 2.061 178.234 176.117 0.094 0.000 1.085 73 I CA 1.349 62.600 61.300 -0.082 0.000 1.347 73 I CB -0.402 37.452 38.000 -0.243 0.000 1.044 73 I HN 0.266 nan 8.210 nan 0.000 0.408 74 Y N 0.680 121.020 120.300 0.067 0.000 2.200 74 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 74 Y C 2.628 178.567 175.900 0.065 0.000 1.137 74 Y CA 0.710 58.841 58.100 0.052 0.000 1.163 74 Y CB -1.315 37.154 38.460 0.015 0.000 0.988 74 Y HN 0.122 nan 8.280 nan 0.000 0.518 75 A N -0.514 122.441 122.820 0.225 0.000 1.898 75 A HA -0.178 4.142 4.320 0.000 0.000 0.216 75 A C 2.187 179.863 177.584 0.153 0.000 1.181 75 A CA 1.209 53.332 52.037 0.144 0.000 0.620 75 A CB -1.320 17.748 19.000 0.113 0.000 0.819 75 A HN 0.413 nan 8.150 nan 0.000 0.442 76 F N 0.703 120.706 119.950 0.088 0.000 2.095 76 F HA -0.168 4.360 4.527 0.000 0.000 0.298 76 F C 1.925 177.814 175.800 0.148 0.000 1.104 76 F CA 1.893 59.987 58.000 0.156 0.000 1.232 76 F CB -0.215 38.849 39.000 0.106 0.000 0.987 76 F HN 0.141 nan 8.300 nan 0.000 0.475 77 L N -0.770 120.648 121.223 0.324 0.000 2.093 77 L HA -0.215 4.125 4.340 0.000 0.000 0.208 77 L C 2.484 179.382 176.870 0.047 0.000 1.085 77 L CA 1.325 56.283 54.840 0.197 0.000 0.755 77 L CB -0.923 41.267 42.059 0.219 0.000 0.904 77 L HN 0.073 nan 8.230 nan 0.000 0.435 78 S N -0.239 115.480 115.700 0.032 0.000 2.368 78 S HA -0.231 4.239 4.470 0.000 0.000 0.225 78 S C 1.933 176.456 174.600 -0.128 0.000 1.030 78 S CA 1.650 59.828 58.200 -0.036 0.000 0.999 78 S CB -0.255 62.929 63.200 -0.026 0.000 0.844 78 S HN 0.372 nan 8.310 nan 0.000 0.459 79 M N 1.471 120.941 119.600 -0.215 0.000 2.175 79 M HA -0.104 4.376 4.480 0.000 0.000 0.264 79 M C 1.963 177.932 176.300 -0.551 0.000 1.063 79 M CA 1.419 56.433 55.300 -0.477 0.000 1.119 79 M CB -0.153 32.015 32.600 -0.719 0.000 1.377 79 M HN 0.234 nan 8.290 nan 0.000 0.415 80 E N -0.065 119.922 120.200 -0.354 0.000 2.058 80 E HA -0.272 4.078 4.350 0.000 0.000 0.194 80 E C 2.046 178.561 176.600 -0.143 0.000 0.997 80 E CA 1.820 58.102 56.400 -0.197 0.000 0.801 80 E CB -0.220 29.447 29.700 -0.054 0.000 0.746 80 E HN 0.681 nan 8.360 nan 0.000 0.450 81 Q N 0.089 119.830 119.800 -0.099 0.000 2.096 81 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 81 Q C 2.219 178.181 176.000 -0.063 0.000 0.982 81 Q CA 1.452 57.222 55.803 -0.054 0.000 0.850 81 Q CB -0.197 28.522 28.738 -0.032 0.000 0.901 81 Q HN 0.236 nan 8.270 nan 0.000 0.422 82 A N 0.508 123.263 122.820 -0.108 0.000 1.930 82 A HA -0.171 4.150 4.320 0.000 0.000 0.217 82 A C 1.991 179.540 177.584 -0.058 0.000 1.175 82 A CA 1.106 53.101 52.037 -0.069 0.000 0.627 82 A CB -0.451 18.506 19.000 -0.072 0.000 0.815 82 A HN 0.239 nan 8.150 nan 0.000 0.443 83 I N 0.162 120.617 120.570 -0.191 0.000 2.127 83 I HA -0.265 3.905 4.170 0.000 0.000 0.241 83 I C 2.910 178.988 176.117 -0.066 0.000 1.075 83 I CA 1.545 62.717 61.300 -0.214 0.000 1.334 83 I CB -0.524 37.190 38.000 -0.476 0.000 1.040 83 I HN 0.317 nan 8.210 nan 0.000 0.405 84 A N -0.360 122.432 122.820 -0.046 0.000 1.877 84 A HA -0.292 4.028 4.320 0.000 0.000 0.216 84 A C 2.125 179.726 177.584 0.028 0.000 1.186 84 A CA 2.233 54.274 52.037 0.006 0.000 0.620 84 A CB -0.996 18.009 19.000 0.008 0.000 0.822 84 A HN 0.459 nan 8.150 nan 0.000 0.443 85 D N -0.367 120.055 120.400 0.037 0.000 2.218 85 D HA 0.006 4.646 4.640 0.000 0.000 0.204 85 D C 1.799 178.167 176.300 0.114 0.000 0.976 85 D CA 1.302 55.352 54.000 0.084 0.000 0.853 85 D CB -0.128 40.743 40.800 0.118 0.000 0.939 85 D HN 0.352 nan 8.370 nan 0.000 0.481 86 A N -0.742 122.133 122.820 0.091 0.000 2.123 86 A HA 0.382 4.703 4.320 0.000 0.000 0.214 86 A C 1.883 179.511 177.584 0.074 0.000 1.152 86 A CA 1.066 53.160 52.037 0.095 0.000 0.728 86 A CB -0.470 18.575 19.000 0.074 0.000 0.814 86 A HN 0.450 nan 8.150 nan 0.000 0.464 87 G N -1.663 107.174 108.800 0.062 0.000 2.160 87 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 87 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 87 G C -0.239 174.707 174.900 0.076 0.000 1.022 87 G CA 0.215 45.349 45.100 0.057 0.000 0.741 87 G HN 0.321 nan 8.290 nan 0.000 0.508 88 L N 1.030 122.309 121.223 0.094 0.000 2.325 88 L HA 0.787 5.127 4.340 0.000 0.000 0.279 88 L C 0.641 177.649 176.870 0.229 0.000 1.054 88 L CA -0.514 54.425 54.840 0.164 0.000 0.804 88 L CB 1.625 43.784 42.059 0.167 0.000 1.200 88 L HN 0.144 nan 8.230 nan 0.000 0.436 89 S N 3.843 119.705 115.700 0.270 0.000 2.607 89 S HA 0.503 4.974 4.470 0.000 0.000 0.303 89 S C -1.825 172.884 174.600 0.181 0.000 1.086 89 S CA -0.965 57.375 58.200 0.234 0.000 0.995 89 S CB 1.907 65.174 63.200 0.111 0.000 1.084 89 S HN 0.411 nan 8.310 nan 0.000 0.507 90 P HA -0.222 nan 4.420 nan 0.000 0.216 90 P C 1.428 178.527 177.300 -0.335 0.000 1.157 90 P CA 1.246 64.088 63.100 -0.430 0.000 0.880 90 P CB 0.004 31.577 31.700 -0.211 0.000 0.791 91 E N -0.398 119.722 120.200 -0.133 0.000 2.267 91 E HA -0.174 4.176 4.350 0.000 0.000 0.197 91 E C 1.726 178.295 176.600 -0.052 0.000 0.998 91 E CA 1.715 58.064 56.400 -0.085 0.000 0.830 91 E CB -0.979 28.700 29.700 -0.036 0.000 0.751 91 E HN 0.254 nan 8.360 nan 0.000 0.491 92 A N 0.795 123.612 122.820 -0.005 0.000 1.956 92 A HA 0.022 4.342 4.320 0.000 0.000 0.212 92 A C 1.844 179.505 177.584 0.129 0.000 1.188 92 A CA 0.799 52.888 52.037 0.086 0.000 0.675 92 A CB -0.412 18.681 19.000 0.156 0.000 0.845 92 A HN 0.430 nan 8.150 nan 0.000 0.455 93 Y N -1.233 119.110 120.300 0.073 0.000 2.498 93 Y HA 0.442 4.992 4.550 0.000 0.000 0.259 93 Y C 0.726 176.665 175.900 0.064 0.000 1.086 93 Y CA -0.539 57.623 58.100 0.103 0.000 1.287 93 Y CB -0.148 38.444 38.460 0.220 0.000 1.146 93 Y HN 0.163 nan 8.280 nan 0.000 0.523 94 Q N 2.059 121.559 119.800 -0.500 0.000 2.259 94 Q HA 0.189 4.529 4.340 0.000 0.000 0.249 94 Q C -0.277 175.538 176.000 -0.310 0.000 0.914 94 Q CA -0.434 55.133 55.803 -0.394 0.000 0.904 94 Q CB 0.563 29.006 28.738 -0.491 0.000 1.213 94 Q HN 0.382 nan 8.270 nan 0.000 0.428 95 N N 1.779 120.194 118.700 -0.476 0.000 2.721 95 N HA -0.203 4.537 4.740 0.000 0.000 0.249 95 N C -1.112 174.153 175.510 -0.408 0.000 1.072 95 N CA 0.757 53.280 53.050 -0.878 0.000 0.710 95 N CB -1.107 37.081 38.487 -0.498 0.000 0.993 95 N HN 0.561 nan 8.380 nan 0.000 0.547 96 N N 0.172 118.756 118.700 -0.195 0.000 2.524 96 N HA 0.313 5.053 4.740 0.000 0.000 0.261 96 N C -1.893 173.666 175.510 0.082 0.000 0.998 96 N CA -1.895 51.149 53.050 -0.011 0.000 0.915 96 N CB 1.490 39.981 38.487 0.006 0.000 1.187 96 N HN -0.175 nan 8.380 nan 0.000 0.507 97 P HA -0.068 nan 4.420 nan 0.000 0.220 97 P C 0.466 177.800 177.300 0.056 0.000 1.144 97 P CA 1.180 64.348 63.100 0.112 0.000 0.800 97 P CB 0.318 32.068 31.700 0.084 0.000 0.772 98 R N -1.126 119.390 120.500 0.027 0.000 2.388 98 R HA 0.212 4.552 4.340 0.000 0.000 0.247 98 R C -0.378 175.890 176.300 -0.053 0.000 0.931 98 R CA 0.015 56.103 56.100 -0.020 0.000 1.082 98 R CB 0.426 30.704 30.300 -0.036 0.000 1.135 98 R HN 0.073 nan 8.270 nan 0.000 0.525 99 V N 0.218 120.129 119.914 -0.006 0.000 2.483 99 V HA 0.584 4.704 4.120 0.000 0.000 0.297 99 V C 0.324 176.446 176.094 0.046 0.000 1.027 99 V CA -0.769 61.526 62.300 -0.007 0.000 0.855 99 V CB 1.717 33.588 31.823 0.080 0.000 0.995 99 V HN 0.316 nan 8.190 nan 0.000 0.424 100 G N 3.565 112.361 108.800 -0.007 0.000 3.140 100 G HA2 0.807 4.767 3.960 0.000 0.000 0.271 100 G HA3 0.807 4.767 3.960 0.000 0.000 0.271 100 G C -1.730 173.199 174.900 0.050 0.000 1.370 100 G CA -0.646 44.459 45.100 0.009 0.000 1.014 100 G HN 0.572 nan 8.290 nan 0.000 0.541 101 L N 0.279 121.490 121.223 -0.020 0.000 2.516 101 L HA 0.617 4.957 4.340 0.000 0.000 0.267 101 L C -1.605 175.174 176.870 -0.152 0.000 0.957 101 L CA -0.580 54.257 54.840 -0.006 0.000 0.860 101 L CB 1.561 43.649 42.059 0.048 0.000 1.265 101 L HN 0.513 nan 8.230 nan 0.000 0.403 102 I N 5.018 125.507 120.570 -0.134 0.000 2.448 102 I HA 0.659 4.829 4.170 0.000 0.000 0.281 102 I C -0.306 175.786 176.117 -0.042 0.000 1.027 102 I CA -0.236 60.969 61.300 -0.158 0.000 1.111 102 I CB 1.775 39.670 38.000 -0.175 0.000 1.236 102 I HN 0.703 nan 8.210 nan 0.000 0.452 103 A N 4.303 127.121 122.820 -0.003 0.000 2.547 103 A HA 0.954 5.274 4.320 0.000 0.000 0.297 103 A C -0.660 176.954 177.584 0.051 0.000 1.056 103 A CA -0.451 51.599 52.037 0.022 0.000 0.688 103 A CB 1.823 20.831 19.000 0.014 0.000 1.282 103 A HN 0.745 nan 8.150 nan 0.000 0.400 104 G N -0.118 108.715 108.800 0.055 0.000 2.727 104 G HA2 0.786 4.747 3.960 0.000 0.000 0.289 104 G HA3 0.786 4.747 3.960 0.000 0.000 0.289 104 G C -0.506 174.430 174.900 0.060 0.000 1.418 104 G CA 0.173 45.313 45.100 0.067 0.000 0.818 104 G HN 1.744 nan 8.290 nan 0.000 0.486 105 S N -1.621 114.118 115.700 0.065 0.000 2.638 105 S HA 0.681 5.151 4.470 0.000 0.000 0.302 105 S C 1.127 175.766 174.600 0.066 0.000 1.096 105 S CA 0.153 58.390 58.200 0.062 0.000 0.953 105 S CB 1.688 64.927 63.200 0.066 0.000 1.107 105 S HN 1.390 nan 8.310 nan 0.000 0.503 106 G N -0.233 108.604 108.800 0.061 0.000 2.430 106 G HA2 0.301 4.261 3.960 0.000 0.000 0.216 106 G HA3 0.301 4.261 3.960 0.000 0.000 0.216 106 G C 0.886 175.843 174.900 0.096 0.000 1.146 106 G CA 0.398 45.542 45.100 0.073 0.000 0.793 106 G HN 1.084 nan 8.290 nan 0.000 0.537 107 G N -1.389 107.469 108.800 0.097 0.000 3.104 107 G HA2 0.455 4.416 3.960 0.000 0.000 0.237 107 G HA3 0.455 4.416 3.960 0.000 0.000 0.237 107 G C 1.034 175.984 174.900 0.083 0.000 1.035 107 G CA 0.874 46.036 45.100 0.103 0.000 0.844 107 G HN 1.154 nan 8.290 nan 0.000 0.531 108 G N 0.280 109.127 108.800 0.077 0.000 2.536 108 G HA2 -0.157 3.803 3.960 0.000 0.000 0.277 108 G HA3 -0.157 3.803 3.960 0.000 0.000 0.277 108 G C 0.296 175.244 174.900 0.080 0.000 1.155 108 G CA 0.617 45.761 45.100 0.074 0.000 0.960 108 G HN 1.369 nan 8.290 nan 0.000 0.544 109 S N 1.633 117.389 115.700 0.093 0.000 2.389 109 S HA 0.650 5.121 4.470 0.000 0.000 0.201 109 S C -1.206 173.448 174.600 0.089 0.000 1.422 109 S CA -0.033 58.236 58.200 0.116 0.000 1.216 109 S CB 1.711 65.038 63.200 0.211 0.000 1.130 109 S HN 0.308 nan 8.310 nan 0.000 0.465 110 P HA -0.139 nan 4.420 nan 0.000 0.216 110 P C 1.515 178.768 177.300 -0.078 0.000 1.150 110 P CA 0.791 63.878 63.100 -0.023 0.000 0.843 110 P CB 0.126 31.793 31.700 -0.055 0.000 0.787 111 R N -0.874 119.553 120.500 -0.121 0.000 2.080 111 R HA -0.140 4.200 4.340 0.000 0.000 0.236 111 R C 1.927 178.093 176.300 -0.223 0.000 1.137 111 R CA 1.783 57.731 56.100 -0.254 0.000 0.943 111 R CB -0.969 29.122 30.300 -0.349 0.000 0.846 111 R HN 0.118 nan 8.270 nan 0.000 0.431 112 F N 0.405 120.374 119.950 0.032 0.000 2.512 112 F HA 0.004 4.531 4.527 0.000 0.000 0.296 112 F C 2.624 178.516 175.800 0.153 0.000 1.110 112 F CA 0.325 58.391 58.000 0.110 0.000 1.446 112 F CB -0.004 39.020 39.000 0.041 0.000 1.092 112 F HN 0.062 nan 8.300 nan 0.000 0.554 113 Q N 0.352 120.282 119.800 0.217 0.000 2.061 113 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 113 Q C 2.583 178.640 176.000 0.095 0.000 0.984 113 Q CA 1.537 57.421 55.803 0.135 0.000 0.846 113 Q CB -0.818 27.966 28.738 0.077 0.000 0.902 113 Q HN 0.272 nan 8.270 nan 0.000 0.421 114 V N 0.731 120.672 119.914 0.045 0.000 2.358 114 V HA -0.214 3.906 4.120 0.000 0.000 0.246 114 V C 2.063 178.187 176.094 0.050 0.000 1.047 114 V CA 1.627 63.935 62.300 0.014 0.000 1.035 114 V CB -0.788 30.995 31.823 -0.067 0.000 0.658 114 V HN 0.266 nan 8.190 nan 0.000 0.452 115 F N 2.244 122.169 119.950 -0.042 0.000 2.095 115 F HA -0.115 4.412 4.527 0.000 0.000 0.298 115 F C 2.197 178.031 175.800 0.057 0.000 1.104 115 F CA 1.918 59.916 58.000 -0.005 0.000 1.232 115 F CB -0.902 38.075 39.000 -0.037 0.000 0.987 115 F HN 0.139 nan 8.300 nan 0.000 0.475 116 G N -0.172 108.686 108.800 0.098 0.000 2.476 116 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 116 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 116 G C 1.795 176.627 174.900 -0.113 0.000 1.164 116 G CA 1.087 46.182 45.100 -0.008 0.000 0.768 116 G HN 0.667 nan 8.290 nan 0.000 0.560 117 A N 0.876 123.663 122.820 -0.055 0.000 1.873 117 A HA -0.007 4.313 4.320 0.000 0.000 0.215 117 A C 2.120 179.650 177.584 -0.089 0.000 1.186 117 A CA 2.057 54.063 52.037 -0.052 0.000 0.616 117 A CB -0.455 18.537 19.000 -0.013 0.000 0.823 117 A HN 0.273 nan 8.150 nan 0.000 0.442 118 D N 0.297 120.631 120.400 -0.111 0.000 2.104 118 D HA -0.116 4.524 4.640 0.000 0.000 0.194 118 D C 2.224 178.413 176.300 -0.185 0.000 0.994 118 D CA 1.773 55.704 54.000 -0.115 0.000 0.830 118 D CB -0.488 40.262 40.800 -0.084 0.000 0.959 118 D HN 0.417 nan 8.370 nan 0.000 0.452 119 A N 0.404 123.007 122.820 -0.363 0.000 1.902 119 A HA -0.160 4.160 4.320 0.000 0.000 0.217 119 A C 2.141 179.607 177.584 -0.197 0.000 1.181 119 A CA 1.738 53.552 52.037 -0.372 0.000 0.623 119 A CB -0.527 18.045 19.000 -0.714 0.000 0.818 119 A HN 0.164 nan 8.150 nan 0.000 0.443 120 M N -0.127 119.375 119.600 -0.163 0.000 2.159 120 M HA -0.090 4.391 4.480 0.000 0.000 0.263 120 M C 1.824 178.086 176.300 -0.063 0.000 1.063 120 M CA 1.608 56.855 55.300 -0.089 0.000 1.110 120 M CB -0.422 32.141 32.600 -0.063 0.000 1.374 120 M HN 0.347 nan 8.290 nan 0.000 0.411 121 R N 0.035 120.497 120.500 -0.063 0.000 2.307 121 R HA 0.205 4.546 4.340 0.000 0.000 0.199 121 R C 1.140 177.418 176.300 -0.037 0.000 1.000 121 R CA 0.432 56.508 56.100 -0.040 0.000 1.023 121 R CB -0.596 29.685 30.300 -0.031 0.000 0.908 121 R HN 0.475 nan 8.270 nan 0.000 0.473 122 G N 0.898 109.669 108.800 -0.050 0.000 2.588 122 G HA2 0.125 4.086 3.960 0.000 0.000 0.281 122 G HA3 0.125 4.086 3.960 0.000 0.000 0.281 122 G C -1.506 173.378 174.900 -0.028 0.000 1.236 122 G CA -1.079 43.999 45.100 -0.037 0.000 0.969 122 G HN -0.045 nan 8.290 nan 0.000 0.504 123 P HA -0.023 nan 4.420 nan 0.000 0.226 123 P C 1.128 178.421 177.300 -0.013 0.000 1.153 123 P CA 0.756 63.849 63.100 -0.012 0.000 0.777 123 P CB 0.339 32.035 31.700 -0.007 0.000 0.794 124 R N -1.071 119.420 120.500 -0.016 0.000 2.334 124 R HA 0.234 4.574 4.340 0.000 0.000 0.212 124 R C 1.658 177.947 176.300 -0.019 0.000 0.897 124 R CA 0.584 56.676 56.100 -0.013 0.000 1.056 124 R CB -0.214 30.083 30.300 -0.005 0.000 1.046 124 R HN 0.148 nan 8.270 nan 0.000 0.513 125 G N 2.299 111.081 108.800 -0.030 0.000 2.660 125 G HA2 -0.392 3.568 3.960 0.000 0.000 0.321 125 G HA3 -0.392 3.568 3.960 0.000 0.000 0.321 125 G C 0.763 175.643 174.900 -0.034 0.000 1.246 125 G CA 0.419 45.499 45.100 -0.034 0.000 1.000 125 G HN 0.143 nan 8.290 nan 0.000 0.550 126 L N 1.540 122.749 121.223 -0.023 0.000 2.081 126 L HA -0.063 4.278 4.340 0.000 0.000 0.212 126 L C 2.897 179.759 176.870 -0.013 0.000 1.080 126 L CA 2.851 57.680 54.840 -0.018 0.000 0.754 126 L CB -0.914 41.136 42.059 -0.015 0.000 0.893 126 L HN 0.677 nan 8.230 nan 0.000 0.433 127 K N -1.242 119.152 120.400 -0.010 0.000 2.147 127 K HA -0.082 4.238 4.320 0.000 0.000 0.205 127 K C 2.006 178.616 176.600 0.016 0.000 1.049 127 K CA 1.248 57.534 56.287 -0.001 0.000 0.936 127 K CB -0.201 32.298 32.500 -0.001 0.000 0.722 127 K HN 0.338 nan 8.250 nan 0.000 0.446 128 A N 0.994 123.817 122.820 0.005 0.000 1.970 128 A HA -0.032 4.288 4.320 0.000 0.000 0.216 128 A C 2.333 179.936 177.584 0.031 0.000 1.170 128 A CA 0.666 52.712 52.037 0.015 0.000 0.645 128 A CB -0.327 18.648 19.000 -0.041 0.000 0.816 128 A HN 0.026 nan 8.150 nan 0.000 0.447 129 V N -0.226 119.682 119.914 -0.009 0.000 2.255 129 V HA 0.109 4.229 4.120 0.000 0.000 0.247 129 V C 1.702 177.913 176.094 0.194 0.000 1.051 129 V CA 1.296 63.626 62.300 0.050 0.000 1.018 129 V CB -1.969 29.861 31.823 0.012 0.000 0.641 129 V HN 1.235 nan 8.190 nan 0.000 0.445 130 G N 0.392 109.240 108.800 0.080 0.000 2.829 130 G HA2 -0.152 3.808 3.960 0.000 0.000 0.628 130 G HA3 -0.152 3.808 3.960 0.000 0.000 0.628 130 G C -1.624 173.215 174.900 -0.102 0.000 1.412 130 G CA -0.084 45.018 45.100 0.004 0.000 0.864 130 G HN 0.361 nan 8.290 nan 0.000 0.544 131 P HA 0.227 nan 4.420 nan 0.000 0.257 131 P C 0.141 177.171 177.300 -0.449 0.000 1.325 131 P CA 0.737 63.575 63.100 -0.437 0.000 0.850 131 P CB -0.040 31.312 31.700 -0.580 0.000 1.324 132 Y N -1.876 118.415 120.300 -0.015 0.000 2.500 132 Y HA 0.126 4.676 4.550 0.000 0.000 0.246 132 Y C 2.145 178.019 175.900 -0.044 0.000 1.146 132 Y CA -0.239 57.827 58.100 -0.057 0.000 1.230 132 Y CB -0.341 37.974 38.460 -0.242 0.000 1.214 132 Y HN -0.282 nan 8.280 nan 0.000 0.526 133 V N -1.257 118.732 119.914 0.125 0.000 2.427 133 V HA -0.211 3.909 4.120 0.000 0.000 0.248 133 V C 2.107 178.263 176.094 0.104 0.000 1.051 133 V CA 1.523 63.901 62.300 0.130 0.000 1.048 133 V CB -0.756 31.202 31.823 0.225 0.000 0.666 133 V HN 0.216 nan 8.190 nan 0.000 0.456 134 V N 1.390 121.364 119.914 0.100 0.000 2.255 134 V HA -0.297 3.823 4.120 0.000 0.000 0.247 134 V C 2.866 179.008 176.094 0.079 0.000 1.051 134 V CA 2.771 65.121 62.300 0.084 0.000 1.018 134 V CB -1.320 30.546 31.823 0.071 0.000 0.641 134 V HN 0.822 nan 8.190 nan 0.000 0.445 135 T N -1.959 112.659 114.554 0.107 0.000 2.915 135 T HA -0.182 4.169 4.350 0.000 0.000 0.269 135 T C 1.757 176.480 174.700 0.039 0.000 1.071 135 T CA 1.339 63.492 62.100 0.089 0.000 1.132 135 T CB -0.273 68.696 68.868 0.167 0.000 0.878 135 T HN 0.474 nan 8.240 nan 0.000 0.479 136 K N 1.193 121.587 120.400 -0.010 0.000 2.062 136 K HA 0.290 4.610 4.320 0.000 0.000 0.205 136 K C 2.602 179.215 176.600 0.022 0.000 1.051 136 K CA 1.120 57.342 56.287 -0.108 0.000 0.941 136 K CB -0.169 32.076 32.500 -0.425 0.000 0.719 136 K HN 0.439 nan 8.250 nan 0.000 0.440 137 A N 1.557 124.421 122.820 0.073 0.000 2.115 137 A HA 0.127 4.447 4.320 0.000 0.000 0.211 137 A C 1.141 178.773 177.584 0.080 0.000 1.169 137 A CA -0.252 51.851 52.037 0.110 0.000 0.787 137 A CB -0.286 18.798 19.000 0.141 0.000 0.858 137 A HN 0.314 nan 8.150 nan 0.000 0.474 138 M N -1.183 118.457 119.600 0.066 0.000 2.252 138 M HA 0.444 4.924 4.480 0.000 0.000 0.333 138 M C 0.938 177.272 176.300 0.056 0.000 1.111 138 M CA 0.493 55.827 55.300 0.056 0.000 1.140 138 M CB 0.531 33.161 32.600 0.049 0.000 1.538 138 M HN 0.075 nan 8.290 nan 0.000 0.448 139 A N 2.351 125.203 122.820 0.055 0.000 1.978 139 A HA -0.125 4.195 4.320 0.000 0.000 0.220 139 A C 2.057 179.677 177.584 0.061 0.000 1.170 139 A CA 2.103 54.175 52.037 0.058 0.000 0.636 139 A CB -0.982 18.050 19.000 0.054 0.000 0.810 139 A HN 1.030 nan 8.150 nan 0.000 0.448 140 S N -0.946 114.790 115.700 0.059 0.000 2.634 140 S HA 0.300 4.770 4.470 0.000 0.000 0.221 140 S C 1.691 176.325 174.600 0.056 0.000 0.952 140 S CA 0.651 58.890 58.200 0.065 0.000 0.930 140 S CB -0.410 62.832 63.200 0.070 0.000 0.780 140 S HN 0.632 nan 8.310 nan 0.000 0.498 141 G N 2.439 111.269 108.800 0.050 0.000 2.574 141 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 141 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 141 G C 1.326 176.252 174.900 0.043 0.000 1.173 141 G CA 1.437 46.561 45.100 0.040 0.000 0.772 141 G HN 0.491 nan 8.290 nan 0.000 0.585 142 V N 1.675 121.621 119.914 0.053 0.000 2.332 142 V HA -0.226 3.894 4.120 0.000 0.000 0.248 142 V C 3.271 179.407 176.094 0.070 0.000 1.055 142 V CA 2.605 64.943 62.300 0.063 0.000 1.038 142 V CB -0.553 31.308 31.823 0.064 0.000 0.651 142 V HN 0.672 nan 8.190 nan 0.000 0.450 143 S N 0.665 116.402 115.700 0.063 0.000 2.377 143 S HA -0.030 4.440 4.470 0.000 0.000 0.223 143 S C 2.147 176.782 174.600 0.058 0.000 1.030 143 S CA 1.042 59.276 58.200 0.057 0.000 0.970 143 S CB -0.482 62.749 63.200 0.051 0.000 0.830 143 S HN 0.540 nan 8.310 nan 0.000 0.473 144 A N 1.023 123.870 122.820 0.045 0.000 1.883 144 A HA -0.102 4.218 4.320 0.000 0.000 0.217 144 A C 2.425 180.015 177.584 0.009 0.000 1.186 144 A CA 1.680 53.728 52.037 0.018 0.000 0.624 144 A CB -1.565 17.434 19.000 -0.001 0.000 0.822 144 A HN 0.700 nan 8.150 nan 0.000 0.444 145 C N -0.685 118.632 119.300 0.028 0.000 2.456 145 C HA 0.131 4.592 4.460 0.000 0.000 0.279 145 C C 2.391 177.463 174.990 0.136 0.000 1.427 145 C CA 0.676 59.715 59.018 0.036 0.000 1.778 145 C CB -1.297 26.462 27.740 0.031 0.000 1.842 145 C HN 0.574 nan 8.230 nan 0.000 0.531 146 L N -0.132 121.205 121.223 0.190 0.000 2.362 146 L HA 0.138 4.478 4.340 0.000 0.000 0.204 146 L C 2.823 179.884 176.870 0.319 0.000 1.060 146 L CA 1.107 56.154 54.840 0.346 0.000 0.827 146 L CB -1.170 41.054 42.059 0.275 0.000 1.027 146 L HN 0.180 nan 8.230 nan 0.000 0.474 147 A N 0.453 123.378 122.820 0.176 0.000 1.933 147 A HA -0.149 4.171 4.320 0.000 0.000 0.218 147 A C 2.330 180.002 177.584 0.145 0.000 1.175 147 A CA 2.233 54.363 52.037 0.154 0.000 0.628 147 A CB -0.747 18.309 19.000 0.093 0.000 0.814 147 A HN 0.353 nan 8.150 nan 0.000 0.444 148 T N 0.605 115.210 114.554 0.084 0.000 2.639 148 T HA -0.072 4.278 4.350 0.000 0.000 0.261 148 T C -0.067 174.654 174.700 0.035 0.000 1.053 148 T CA 1.688 63.808 62.100 0.033 0.000 1.158 148 T CB -1.122 67.711 68.868 -0.059 0.000 0.863 148 T HN 0.497 nan 8.240 nan 0.000 0.413 149 P HA 0.012 nan 4.420 nan 0.000 0.221 149 P C 0.836 178.068 177.300 -0.112 0.000 1.150 149 P CA 1.012 64.074 63.100 -0.064 0.000 0.800 149 P CB -0.255 31.394 31.700 -0.085 0.000 0.787 150 F N 0.720 120.728 119.950 0.097 0.000 2.811 150 F HA 0.139 4.667 4.527 0.001 0.000 0.301 150 F C 1.080 176.929 175.800 0.081 0.000 1.151 150 F CA 0.262 58.316 58.000 0.091 0.000 1.412 150 F CB -0.487 38.512 39.000 -0.001 0.000 1.113 150 F HN -0.159 nan 8.300 nan 0.000 0.579 151 K N 0.364 120.866 120.400 0.171 0.000 3.096 151 K HA -0.227 4.093 4.320 0.000 0.000 0.266 151 K C -0.219 176.441 176.600 0.101 0.000 1.043 151 K CA 0.379 56.718 56.287 0.087 0.000 0.758 151 K CB -2.416 30.061 32.500 -0.039 0.000 1.260 151 K HN 0.331 nan 8.250 nan 0.000 0.481 152 I N 0.843 121.536 120.570 0.205 0.000 2.496 152 I HA 0.005 4.175 4.170 0.000 0.000 0.285 152 I C 1.954 178.259 176.117 0.313 0.000 1.080 152 I CA 0.025 61.457 61.300 0.221 0.000 1.404 152 I CB 0.446 38.567 38.000 0.202 0.000 1.403 152 I HN 0.228 nan 8.210 nan 0.000 0.539 153 H N 3.684 122.793 119.070 0.066 0.000 2.885 153 H HA 0.171 4.727 4.556 0.000 0.000 0.260 153 H C 1.322 176.667 175.328 0.028 0.000 0.985 153 H CA -0.018 56.054 56.048 0.039 0.000 1.210 153 H CB 1.000 30.780 29.762 0.030 0.000 1.466 153 H HN 0.798 nan 8.280 nan 0.000 0.493 154 G N 1.164 110.048 108.800 0.140 0.000 2.735 154 G HA2 0.190 4.150 3.960 0.000 0.000 0.192 154 G HA3 0.190 4.150 3.960 0.000 0.000 0.192 154 G C 0.221 175.135 174.900 0.023 0.000 1.547 154 G CA 0.130 45.266 45.100 0.060 0.000 1.080 154 G HN 0.117 nan 8.290 nan 0.000 0.569 155 V N -0.816 119.082 119.914 -0.027 0.000 2.999 155 V HA 0.442 4.562 4.120 0.000 0.000 0.307 155 V C -0.159 175.839 176.094 -0.160 0.000 1.084 155 V CA -0.274 61.966 62.300 -0.101 0.000 1.155 155 V CB 1.159 32.852 31.823 -0.216 0.000 0.975 155 V HN 0.751 nan 8.190 nan 0.000 0.490 156 N N 2.925 121.512 118.700 -0.190 0.000 2.699 156 N HA 0.465 5.205 4.740 0.000 0.000 0.271 156 N C -1.270 174.221 175.510 -0.032 0.000 1.216 156 N CA -0.588 52.387 53.050 -0.124 0.000 0.844 156 N CB 1.090 39.578 38.487 0.003 0.000 1.462 156 N HN 0.988 nan 8.380 nan 0.000 0.555 157 Y N -0.995 119.325 120.300 0.033 0.000 2.779 157 Y HA 0.694 5.244 4.550 0.000 0.000 0.340 157 Y C -1.187 174.730 175.900 0.030 0.000 1.252 157 Y CA -1.167 56.950 58.100 0.027 0.000 1.072 157 Y CB 0.367 38.839 38.460 0.020 0.000 1.343 157 Y HN 0.096 nan 8.280 nan 0.000 0.450 158 S N 1.492 117.373 115.700 0.302 0.000 2.501 158 S HA 0.730 5.200 4.470 0.000 0.000 0.301 158 S C -0.740 173.992 174.600 0.219 0.000 1.096 158 S CA -0.745 57.575 58.200 0.199 0.000 1.063 158 S CB 0.847 64.121 63.200 0.123 0.000 1.042 158 S HN 0.521 nan 8.310 nan 0.000 0.494 159 I N 2.173 122.852 120.570 0.181 0.000 2.412 159 I HA 0.382 4.553 4.170 0.000 0.000 0.296 159 I C -0.115 176.065 176.117 0.105 0.000 0.987 159 I CA -0.350 61.029 61.300 0.132 0.000 1.180 159 I CB 1.786 39.874 38.000 0.147 0.000 1.340 159 I HN 0.441 nan 8.210 nan 0.000 0.455 160 S N 3.212 118.960 115.700 0.080 0.000 2.473 160 S HA 0.504 4.974 4.470 0.000 0.000 0.307 160 S C -0.048 174.604 174.600 0.085 0.000 1.094 160 S CA -0.612 57.638 58.200 0.083 0.000 1.070 160 S CB 1.596 64.839 63.200 0.071 0.000 1.019 160 S HN 0.746 nan 8.310 nan 0.000 0.480 161 S N 0.724 116.498 115.700 0.123 0.000 2.745 161 S HA 0.628 5.098 4.470 0.000 0.000 0.232 161 S C 0.527 175.211 174.600 0.140 0.000 0.804 161 S CA -0.145 58.143 58.200 0.147 0.000 1.071 161 S CB -0.223 63.125 63.200 0.246 0.000 1.480 161 S HN 1.433 nan 8.310 nan 0.000 0.467 162 A N 0.859 123.742 122.820 0.105 0.000 5.236 162 A HA -0.358 3.962 4.320 0.000 0.000 0.326 162 A C 1.724 179.317 177.584 0.014 0.000 1.825 162 A CA 1.493 53.566 52.037 0.060 0.000 0.710 162 A CB -2.221 16.819 19.000 0.066 0.000 1.383 162 A HN 1.418 nan 8.150 nan 0.000 0.386 163 C N 0.358 119.645 119.300 -0.023 0.000 2.466 163 C HA 0.397 4.858 4.460 0.000 0.000 0.283 163 C C 2.676 177.683 174.990 0.029 0.000 1.472 163 C CA 1.112 60.157 59.018 0.045 0.000 1.765 163 C CB -1.742 26.100 27.740 0.171 0.000 1.724 163 C HN 1.329 nan 8.230 nan 0.000 0.560 164 A N -0.066 122.767 122.820 0.022 0.000 2.348 164 A HA 0.145 4.465 4.320 0.000 0.000 0.224 164 A C 1.894 179.501 177.584 0.037 0.000 1.227 164 A CA 0.710 52.727 52.037 -0.033 0.000 0.885 164 A CB -0.572 18.413 19.000 -0.025 0.000 0.933 164 A HN 0.421 nan 8.150 nan 0.000 0.506 165 T N 1.426 116.038 114.554 0.097 0.000 2.565 165 T HA -0.245 4.105 4.350 0.000 0.000 0.265 165 T C 2.252 177.003 174.700 0.085 0.000 1.082 165 T CA 2.649 64.822 62.100 0.122 0.000 1.173 165 T CB -0.410 68.505 68.868 0.080 0.000 0.864 165 T HN 0.789 nan 8.240 nan 0.000 0.425 166 S N 1.200 116.911 115.700 0.018 0.000 2.489 166 S HA 0.304 4.774 4.470 0.000 0.000 0.228 166 S C 2.254 176.818 174.600 -0.060 0.000 0.995 166 S CA 0.627 58.817 58.200 -0.015 0.000 0.934 166 S CB -0.294 62.886 63.200 -0.035 0.000 0.771 166 S HN 0.527 nan 8.310 nan 0.000 0.522 167 A N 1.895 124.658 122.820 -0.095 0.000 1.897 167 A HA -0.002 4.318 4.320 0.000 0.000 0.215 167 A C 1.906 179.395 177.584 -0.160 0.000 1.181 167 A CA 1.372 53.313 52.037 -0.159 0.000 0.620 167 A CB -1.037 17.834 19.000 -0.215 0.000 0.821 167 A HN 0.670 nan 8.150 nan 0.000 0.443 168 H N -1.543 117.530 119.070 0.005 0.000 2.389 168 H HA -0.127 4.429 4.556 0.000 0.000 0.299 168 H C 2.211 177.508 175.328 -0.051 0.000 1.081 168 H CA 1.347 57.417 56.048 0.037 0.000 1.345 168 H CB -0.215 29.613 29.762 0.109 0.000 1.393 168 H HN 0.530 nan 8.280 nan 0.000 0.520 169 C N 0.284 119.630 119.300 0.076 0.000 2.413 169 C HA -0.159 4.301 4.460 0.000 0.000 0.276 169 C C 2.697 177.641 174.990 -0.077 0.000 1.236 169 C CA 0.943 59.973 59.018 0.020 0.000 1.735 169 C CB -0.865 26.884 27.740 0.015 0.000 2.031 169 C HN 0.516 nan 8.230 nan 0.000 0.474 170 I N 0.984 121.472 120.570 -0.137 0.000 2.179 170 I HA -0.123 4.047 4.170 0.000 0.000 0.242 170 I C 2.716 178.637 176.117 -0.327 0.000 1.088 170 I CA 1.875 63.056 61.300 -0.198 0.000 1.357 170 I CB -0.889 36.999 38.000 -0.186 0.000 1.051 170 I HN 0.451 nan 8.210 nan 0.000 0.409 171 G N 0.209 108.654 108.800 -0.592 0.000 2.422 171 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 171 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 171 G C 1.410 175.930 174.900 -0.633 0.000 1.146 171 G CA 1.030 45.361 45.100 -1.281 0.000 0.769 171 G HN 0.332 nan 8.290 nan 0.000 0.547 172 N N 0.496 119.045 118.700 -0.252 0.000 2.244 172 N HA 0.043 4.783 4.740 0.000 0.000 0.183 172 N C 2.410 177.903 175.510 -0.028 0.000 1.016 172 N CA 1.193 54.241 53.050 -0.004 0.000 0.866 172 N CB -0.178 38.380 38.487 0.118 0.000 0.980 172 N HN 0.258 nan 8.380 nan 0.000 0.430 173 A N -0.155 122.609 122.820 -0.094 0.000 1.902 173 A HA -0.093 4.228 4.320 0.000 0.000 0.217 173 A C 2.311 179.834 177.584 -0.102 0.000 1.181 173 A CA 1.302 53.275 52.037 -0.107 0.000 0.623 173 A CB -0.874 18.045 19.000 -0.135 0.000 0.818 173 A HN 0.152 nan 8.150 nan 0.000 0.443 174 V N 0.256 120.094 119.914 -0.127 0.000 2.287 174 V HA -0.310 3.811 4.120 0.000 0.000 0.248 174 V C 2.420 178.500 176.094 -0.025 0.000 1.053 174 V CA 2.425 64.674 62.300 -0.084 0.000 1.027 174 V CB -0.892 30.870 31.823 -0.101 0.000 0.646 174 V HN 0.665 nan 8.190 nan 0.000 0.447 175 E N -0.660 119.545 120.200 0.008 0.000 2.118 175 E HA -0.258 4.092 4.350 0.000 0.000 0.195 175 E C 2.371 178.988 176.600 0.028 0.000 0.992 175 E CA 1.114 57.545 56.400 0.053 0.000 0.804 175 E CB -0.168 29.594 29.700 0.104 0.000 0.741 175 E HN 0.539 nan 8.360 nan 0.000 0.458 176 Q N 0.270 120.075 119.800 0.008 0.000 2.084 176 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 176 Q C 2.272 178.259 176.000 -0.022 0.000 0.978 176 Q CA 1.111 56.912 55.803 -0.003 0.000 0.844 176 Q CB -0.236 28.487 28.738 -0.026 0.000 0.898 176 Q HN 0.302 nan 8.270 nan 0.000 0.426 177 I N 0.955 121.502 120.570 -0.039 0.000 2.202 177 I HA -0.270 3.900 4.170 0.000 0.000 0.242 177 I C 2.422 178.528 176.117 -0.019 0.000 1.091 177 I CA 1.284 62.557 61.300 -0.044 0.000 1.368 177 I CB -0.376 37.588 38.000 -0.061 0.000 1.058 177 I HN 0.201 nan 8.210 nan 0.000 0.410 178 Q N -0.174 119.624 119.800 -0.004 0.000 2.181 178 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 178 Q C 2.101 178.107 176.000 0.011 0.000 0.980 178 Q CA 1.307 57.116 55.803 0.009 0.000 0.862 178 Q CB -0.236 28.517 28.738 0.026 0.000 0.905 178 Q HN 0.481 nan 8.270 nan 0.000 0.429 179 L N -0.879 120.351 121.223 0.011 0.000 2.599 179 L HA 0.094 4.435 4.340 0.000 0.000 0.230 179 L C 1.201 178.074 176.870 0.006 0.000 1.141 179 L CA 0.389 55.237 54.840 0.013 0.000 0.877 179 L CB -0.048 42.022 42.059 0.020 0.000 1.009 179 L HN 0.406 nan 8.230 nan 0.000 0.447 180 G N 0.058 108.857 108.800 -0.002 0.000 2.155 180 G HA2 -0.339 3.622 3.960 0.000 0.000 0.257 180 G HA3 -0.339 3.622 3.960 0.000 0.000 0.257 180 G C 1.059 175.954 174.900 -0.009 0.000 0.983 180 G CA 0.681 45.777 45.100 -0.007 0.000 0.676 180 G HN 0.391 nan 8.290 nan 0.000 0.528 181 K N -0.893 119.502 120.400 -0.009 0.000 2.186 181 K HA 0.086 4.406 4.320 0.000 0.000 0.202 181 K C 0.977 177.563 176.600 -0.023 0.000 1.052 181 K CA 0.851 57.134 56.287 -0.006 0.000 0.965 181 K CB 0.044 32.548 32.500 0.008 0.000 0.746 181 K HN 0.431 nan 8.250 nan 0.000 0.457 182 Q N -0.200 119.572 119.800 -0.046 0.000 2.389 182 Q HA 0.134 4.474 4.340 0.000 0.000 0.277 182 Q C -0.493 175.432 176.000 -0.125 0.000 1.082 182 Q CA -0.350 55.405 55.803 -0.081 0.000 0.810 182 Q CB 2.045 30.729 28.738 -0.090 0.000 1.374 182 Q HN -0.037 nan 8.270 nan 0.000 0.422 183 D N 0.482 120.767 120.400 -0.191 0.000 2.201 183 D HA 0.204 4.845 4.640 0.000 0.000 0.209 183 D C 0.303 176.389 176.300 -0.357 0.000 0.961 183 D CA 0.988 54.794 54.000 -0.324 0.000 0.861 183 D CB 0.966 41.422 40.800 -0.574 0.000 0.997 183 D HN 0.385 nan 8.370 nan 0.000 0.486 184 I N 0.746 121.116 120.570 -0.333 0.000 2.533 184 I HA 0.250 4.421 4.170 0.000 0.000 0.290 184 I C -1.035 174.857 176.117 -0.376 0.000 1.056 184 I CA -0.767 60.302 61.300 -0.386 0.000 1.057 184 I CB 3.137 40.860 38.000 -0.461 0.000 1.240 184 I HN -0.396 nan 8.210 nan 0.000 0.423 185 V N 5.859 125.531 119.914 -0.404 0.000 2.577 185 V HA 0.396 4.516 4.120 0.000 0.000 0.303 185 V C -0.596 175.244 176.094 -0.423 0.000 1.042 185 V CA -0.660 61.436 62.300 -0.340 0.000 0.872 185 V CB 1.623 33.327 31.823 -0.199 0.000 0.998 185 V HN 0.379 nan 8.190 nan 0.000 0.423 186 F N 3.370 123.222 119.950 -0.164 0.000 2.472 186 F HA 0.639 5.167 4.527 0.001 0.000 0.364 186 F C 0.766 176.469 175.800 -0.162 0.000 1.090 186 F CA 0.034 57.920 58.000 -0.189 0.000 1.188 186 F CB 0.900 39.747 39.000 -0.254 0.000 1.105 186 F HN 0.580 nan 8.300 nan 0.000 0.536 187 A N 2.642 125.455 122.820 -0.011 0.000 2.371 187 A HA 0.935 5.255 4.320 0.000 0.000 0.311 187 A C 0.057 177.612 177.584 -0.049 0.000 1.068 187 A CA 0.108 52.116 52.037 -0.048 0.000 0.744 187 A CB 1.448 20.392 19.000 -0.092 0.000 1.239 187 A HN 1.021 nan 8.150 nan 0.000 0.435 188 G N -0.098 108.678 108.800 -0.041 0.000 2.591 188 G HA2 0.721 4.681 3.960 0.000 0.000 0.104 188 G HA3 0.721 4.681 3.960 0.000 0.000 0.104 188 G C 0.048 174.938 174.900 -0.017 0.000 1.097 188 G CA 0.607 45.681 45.100 -0.044 0.000 1.076 188 G HN 2.527 nan 8.290 nan 0.000 0.485 189 G N -2.093 106.703 108.800 -0.008 0.000 2.327 189 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 189 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 189 G C -0.411 174.512 174.900 0.038 0.000 1.290 189 G CA 0.848 45.961 45.100 0.021 0.000 0.857 189 G HN 2.253 nan 8.290 nan 0.000 0.520 190 G N -1.305 107.532 108.800 0.062 0.000 2.660 190 G HA2 0.703 4.663 3.960 0.000 0.000 0.290 190 G HA3 0.703 4.663 3.960 0.000 0.000 0.290 190 G C -1.977 172.985 174.900 0.104 0.000 1.432 190 G CA -0.092 45.073 45.100 0.107 0.000 0.807 190 G HN 0.795 nan 8.290 nan 0.000 0.485 191 E N -0.217 120.075 120.200 0.153 0.000 2.311 191 E HA 0.361 4.711 4.350 0.000 0.000 0.281 191 E C -0.166 176.544 176.600 0.184 0.000 0.905 191 E CA -0.679 55.791 56.400 0.117 0.000 0.778 191 E CB 1.478 31.209 29.700 0.053 0.000 1.240 191 E HN 0.721 nan 8.360 nan 0.000 0.410 192 E N 3.116 123.389 120.200 0.121 0.000 2.371 192 E HA 0.382 4.732 4.350 0.000 0.000 0.257 192 E C -0.790 175.866 176.600 0.095 0.000 1.134 192 E CA -0.770 55.698 56.400 0.113 0.000 0.919 192 E CB 1.067 30.790 29.700 0.037 0.000 1.025 192 E HN 0.253 nan 8.360 nan 0.000 0.438 193 L N 2.162 123.423 121.223 0.063 0.000 2.376 193 L HA 0.490 4.830 4.340 0.000 0.000 0.275 193 L C -1.393 175.512 176.870 0.058 0.000 0.987 193 L CA -0.324 54.520 54.840 0.006 0.000 0.828 193 L CB 1.090 43.027 42.059 -0.203 0.000 1.249 193 L HN 0.957 nan 8.230 nan 0.000 0.409 194 C N 2.145 121.549 119.300 0.174 0.000 3.302 194 C HA 0.396 4.857 4.460 0.000 0.000 0.347 194 C C 1.021 176.131 174.990 0.201 0.000 1.218 194 C CA -0.933 58.192 59.018 0.178 0.000 1.234 194 C CB 0.452 28.160 27.740 -0.053 0.000 1.551 194 C HN 1.082 nan 8.230 nan 0.000 0.501 195 W N 1.115 122.529 121.300 0.191 0.000 2.363 195 W HA -0.000 4.660 4.660 0.000 0.000 0.296 195 W C 1.087 177.674 176.519 0.115 0.000 1.212 195 W CA 1.969 59.391 57.345 0.127 0.000 1.260 195 W CB -1.084 28.412 29.460 0.060 0.000 1.131 195 W HN 0.896 nan 8.180 nan 0.000 0.530 196 E N 0.845 120.446 120.200 -0.998 0.000 2.114 196 E HA -0.281 4.070 4.350 0.000 0.000 0.199 196 E C 2.330 178.770 176.600 -0.267 0.000 1.008 196 E CA 2.917 58.747 56.400 -0.950 0.000 0.810 196 E CB -0.671 28.502 29.700 -0.879 0.000 0.739 196 E HN 0.408 nan 8.360 nan 0.000 0.456 197 M N -0.645 118.901 119.600 -0.090 0.000 2.299 197 M HA 0.109 4.589 4.480 0.000 0.000 0.264 197 M C 2.085 178.547 176.300 0.270 0.000 1.095 197 M CA 1.298 56.656 55.300 0.097 0.000 1.165 197 M CB 0.128 32.819 32.600 0.152 0.000 1.349 197 M HN 0.134 nan 8.290 nan 0.000 0.446 198 A N 0.327 123.325 122.820 0.296 0.000 1.972 198 A HA -0.203 4.117 4.320 0.000 0.000 0.219 198 A C 2.323 180.112 177.584 0.342 0.000 1.169 198 A CA 1.665 53.933 52.037 0.385 0.000 0.635 198 A CB -1.691 17.494 19.000 0.308 0.000 0.810 198 A HN 0.881 nan 8.150 nan 0.000 0.446 199 C N -0.561 118.906 119.300 0.279 0.000 2.419 199 C HA -0.043 4.417 4.460 0.000 0.000 0.281 199 C C 2.124 177.211 174.990 0.161 0.000 1.336 199 C CA 0.968 60.128 59.018 0.236 0.000 1.770 199 C CB -1.487 26.437 27.740 0.306 0.000 1.929 199 C HN 0.657 nan 8.230 nan 0.000 0.509 200 E N 0.551 120.820 120.200 0.114 0.000 2.110 200 E HA -0.102 4.249 4.350 0.000 0.000 0.193 200 E C 1.735 178.291 176.600 -0.073 0.000 0.988 200 E CA 1.468 57.849 56.400 -0.033 0.000 0.804 200 E CB -0.326 29.273 29.700 -0.168 0.000 0.745 200 E HN 0.800 nan 8.360 nan 0.000 0.458 201 F N 0.959 120.989 119.950 0.133 0.000 2.293 201 F HA -0.091 4.436 4.527 0.000 0.000 0.297 201 F C 2.181 178.008 175.800 0.045 0.000 1.089 201 F CA 0.736 58.818 58.000 0.138 0.000 1.377 201 F CB -0.001 39.094 39.000 0.158 0.000 1.051 201 F HN -0.048 nan 8.300 nan 0.000 0.511 202 D N 0.409 120.930 120.400 0.200 0.000 2.117 202 D HA -0.113 4.527 4.640 0.000 0.000 0.198 202 D C 2.271 178.617 176.300 0.076 0.000 0.982 202 D CA 1.240 55.302 54.000 0.103 0.000 0.828 202 D CB -0.212 40.649 40.800 0.100 0.000 0.967 202 D HN 0.149 nan 8.370 nan 0.000 0.464 203 A N 0.720 123.584 122.820 0.074 0.000 2.125 203 A HA -0.104 4.217 4.320 0.000 0.000 0.219 203 A C 2.171 179.773 177.584 0.031 0.000 1.156 203 A CA 1.514 53.578 52.037 0.045 0.000 0.671 203 A CB -0.779 18.245 19.000 0.039 0.000 0.794 203 A HN 0.510 nan 8.150 nan 0.000 0.459 204 M N -3.110 116.515 119.600 0.041 0.000 2.428 204 M HA 0.430 4.910 4.480 0.000 0.000 0.239 204 M C 1.054 177.388 176.300 0.056 0.000 1.121 204 M CA 0.770 56.090 55.300 0.033 0.000 1.019 204 M CB 0.038 32.645 32.600 0.011 0.000 1.485 204 M HN 0.579 nan 8.290 nan 0.000 0.484 205 G N 0.857 109.692 108.800 0.059 0.000 2.153 205 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 205 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 205 G C 0.803 175.740 174.900 0.061 0.000 0.994 205 G CA 0.421 45.550 45.100 0.049 0.000 0.698 205 G HN 0.780 nan 8.290 nan 0.000 0.521 206 A N -0.959 121.916 122.820 0.091 0.000 2.123 206 A HA 0.612 4.933 4.320 0.000 0.000 0.214 206 A C 1.252 178.707 177.584 -0.216 0.000 1.152 206 A CA 0.854 52.953 52.037 0.103 0.000 0.728 206 A CB 0.101 19.342 19.000 0.401 0.000 0.814 206 A HN 0.676 nan 8.150 nan 0.000 0.464 207 L N -0.247 120.834 121.223 -0.237 0.000 2.334 207 L HA 0.357 4.697 4.340 0.000 0.000 0.275 207 L C 0.686 177.482 176.870 -0.123 0.000 1.036 207 L CA -0.639 53.997 54.840 -0.340 0.000 0.807 207 L CB 1.658 43.563 42.059 -0.257 0.000 1.231 207 L HN 0.136 nan 8.230 nan 0.000 0.438 208 S N 0.199 115.856 115.700 -0.073 0.000 2.549 208 S HA 0.099 4.569 4.470 0.000 0.000 0.286 208 S C 0.809 175.413 174.600 0.007 0.000 1.314 208 S CA 0.290 58.512 58.200 0.038 0.000 1.062 208 S CB 0.403 63.673 63.200 0.117 0.000 0.865 208 S HN 0.842 nan 8.310 nan 0.000 0.498 209 T N 1.446 115.997 114.554 -0.004 0.000 2.993 209 T HA 0.320 4.671 4.350 0.000 0.000 0.260 209 T C 1.008 175.634 174.700 -0.124 0.000 0.939 209 T CA -0.453 61.596 62.100 -0.084 0.000 0.886 209 T CB -0.092 68.723 68.868 -0.088 0.000 1.209 209 T HN 0.590 nan 8.240 nan 0.000 0.518 210 K N 0.204 120.512 120.400 -0.154 0.000 2.379 210 K HA 0.214 4.534 4.320 0.000 0.000 0.194 210 K C -0.065 176.261 176.600 -0.456 0.000 1.031 210 K CA 0.477 56.551 56.287 -0.356 0.000 1.037 210 K CB 0.148 32.337 32.500 -0.519 0.000 0.824 210 K HN 0.470 nan 8.250 nan 0.000 0.516 211 Y N 0.259 120.551 120.300 -0.013 0.000 2.720 211 Y HA 0.195 4.745 4.550 0.000 0.000 0.268 211 Y C 0.954 176.868 175.900 0.024 0.000 1.142 211 Y CA -0.601 57.503 58.100 0.007 0.000 1.193 211 Y CB 0.122 38.594 38.460 0.019 0.000 1.176 211 Y HN -0.007 nan 8.280 nan 0.000 0.542 212 N N 0.549 119.311 118.700 0.102 0.000 2.364 212 N HA -0.157 4.583 4.740 0.000 0.000 0.183 212 N C 0.996 176.610 175.510 0.173 0.000 1.022 212 N CA 1.267 54.403 53.050 0.143 0.000 0.883 212 N CB 0.056 38.589 38.487 0.076 0.000 0.965 212 N HN 0.497 nan 8.380 nan 0.000 0.438 213 D N -0.151 120.309 120.400 0.100 0.000 2.289 213 D HA -0.024 4.617 4.640 0.000 0.000 0.207 213 D C 0.388 176.728 176.300 0.067 0.000 0.966 213 D CA 0.826 54.858 54.000 0.053 0.000 0.868 213 D CB 0.237 41.048 40.800 0.018 0.000 0.943 213 D HN 0.301 nan 8.370 nan 0.000 0.514 214 T N -1.367 113.255 114.554 0.114 0.000 3.327 214 T HA 0.343 4.693 4.350 0.000 0.000 0.373 214 T C -2.329 172.445 174.700 0.122 0.000 1.589 214 T CA -1.756 60.408 62.100 0.107 0.000 1.497 214 T CB 1.809 70.743 68.868 0.110 0.000 1.032 214 T HN -0.274 nan 8.240 nan 0.000 0.640 215 P HA -0.087 nan 4.420 nan 0.000 0.218 215 P C 1.198 178.554 177.300 0.094 0.000 1.148 215 P CA 1.060 64.245 63.100 0.141 0.000 0.822 215 P CB 0.154 31.959 31.700 0.176 0.000 0.784 216 E N -0.617 119.623 120.200 0.067 0.000 2.511 216 E HA -0.053 4.297 4.350 0.000 0.000 0.196 216 E C 1.276 177.871 176.600 -0.009 0.000 1.066 216 E CA 0.544 56.964 56.400 0.033 0.000 0.871 216 E CB -0.129 29.589 29.700 0.029 0.000 0.863 216 E HN 0.389 nan 8.360 nan 0.000 0.520 217 K N -0.362 120.021 120.400 -0.028 0.000 2.373 217 K HA 0.230 4.550 4.320 0.000 0.000 0.200 217 K C 1.755 178.169 176.600 -0.310 0.000 1.054 217 K CA 0.263 56.471 56.287 -0.132 0.000 1.065 217 K CB 0.831 33.268 32.500 -0.104 0.000 0.886 217 K HN -0.036 nan 8.250 nan 0.000 0.546 218 A N 1.495 124.221 122.820 -0.156 0.000 1.877 218 A HA -0.082 4.238 4.320 0.000 0.000 0.216 218 A C 1.458 178.963 177.584 -0.133 0.000 1.186 218 A CA 1.289 53.254 52.037 -0.120 0.000 0.620 218 A CB -0.155 18.902 19.000 0.096 0.000 0.822 218 A HN 0.149 nan 8.150 nan 0.000 0.443 219 S N 0.315 115.972 115.700 -0.071 0.000 2.416 219 S HA 0.436 4.906 4.470 0.000 0.000 0.287 219 S C 0.297 174.838 174.600 -0.099 0.000 1.139 219 S CA -0.601 57.570 58.200 -0.049 0.000 1.058 219 S CB -0.164 63.034 63.200 -0.004 0.000 0.967 219 S HN 0.502 nan 8.310 nan 0.000 0.495 220 R N 2.469 122.902 120.500 -0.111 0.000 2.638 220 R HA 0.229 4.570 4.340 0.000 0.000 0.269 220 R C -0.583 175.657 176.300 -0.099 0.000 1.393 220 R CA -0.651 55.381 56.100 -0.113 0.000 1.531 220 R CB -0.754 29.448 30.300 -0.163 0.000 1.327 220 R HN 0.379 nan 8.270 nan 0.000 0.709 221 T N 1.555 116.009 114.554 -0.167 0.000 2.891 221 T HA -0.096 4.254 4.350 0.000 0.000 0.296 221 T C 0.198 174.729 174.700 -0.282 0.000 1.025 221 T CA 1.131 63.016 62.100 -0.360 0.000 1.149 221 T CB -0.146 68.373 68.868 -0.582 0.000 1.007 221 T HN 0.637 nan 8.240 nan 0.000 0.528 222 Y N -1.524 118.783 120.300 0.012 0.000 4.779 222 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 222 Y C 0.843 176.749 175.900 0.009 0.000 0.973 222 Y CA 0.561 58.668 58.100 0.012 0.000 1.792 222 Y CB -1.504 36.962 38.460 0.009 0.000 1.120 222 Y HN 0.674 nan 8.280 nan 0.000 0.450 223 D N 1.119 121.588 120.400 0.114 0.000 2.389 223 D HA 0.460 5.100 4.640 0.000 0.000 0.247 223 D C 1.096 177.428 176.300 0.054 0.000 1.128 223 D CA 0.835 54.886 54.000 0.085 0.000 0.884 223 D CB 1.331 42.169 40.800 0.064 0.000 1.194 223 D HN 0.280 nan 8.370 nan 0.000 0.441 224 A N 3.307 126.122 122.820 -0.009 0.000 2.178 224 A HA -0.150 4.171 4.320 0.000 0.000 0.218 224 A C 1.046 178.451 177.584 -0.297 0.000 1.157 224 A CA 1.240 53.177 52.037 -0.167 0.000 0.689 224 A CB -0.490 18.347 19.000 -0.271 0.000 0.787 224 A HN 0.786 nan 8.150 nan 0.000 0.465 225 H N -0.784 118.348 119.070 0.104 0.000 2.528 225 H HA 0.157 4.713 4.556 0.000 0.000 0.282 225 H C 0.678 176.136 175.328 0.215 0.000 1.097 225 H CA -0.352 55.789 56.048 0.156 0.000 1.121 225 H CB 0.176 30.054 29.762 0.194 0.000 1.590 225 H HN 0.568 nan 8.280 nan 0.000 0.553 226 R N 1.810 122.424 120.500 0.191 0.000 2.698 226 R HA -0.024 4.316 4.340 0.000 0.000 0.266 226 R C -0.574 175.843 176.300 0.195 0.000 1.026 226 R CA 0.689 56.885 56.100 0.160 0.000 1.102 226 R CB 0.441 30.782 30.300 0.069 0.000 0.978 226 R HN 0.260 nan 8.270 nan 0.000 0.436 227 D N 0.720 121.246 120.400 0.209 0.000 2.785 227 D HA 0.234 4.874 4.640 0.000 0.000 0.324 227 D C 0.125 176.491 176.300 0.111 0.000 1.523 227 D CA 0.099 54.194 54.000 0.158 0.000 0.789 227 D CB 0.370 41.265 40.800 0.158 0.000 1.171 227 D HN 0.927 nan 8.370 nan 0.000 0.447 228 G N 0.509 109.376 108.800 0.112 0.000 2.440 228 G HA2 0.190 4.150 3.960 0.000 0.000 0.684 228 G HA3 0.190 4.150 3.960 0.000 0.000 0.684 228 G C -0.499 174.460 174.900 0.099 0.000 1.309 228 G CA -0.705 44.449 45.100 0.090 0.000 0.931 228 G HN 0.342 nan 8.290 nan 0.000 0.612 229 F N -0.482 119.521 119.950 0.088 0.000 2.403 229 F HA 0.766 5.293 4.527 0.000 0.000 0.320 229 F C 0.391 176.227 175.800 0.060 0.000 1.176 229 F CA -1.338 56.696 58.000 0.056 0.000 1.206 229 F CB 1.009 40.051 39.000 0.071 0.000 1.235 229 F HN 0.398 nan 8.300 nan 0.000 0.565 230 V N 4.687 124.787 119.914 0.309 0.000 2.370 230 V HA 0.185 4.305 4.120 0.000 0.000 0.279 230 V C 0.339 176.652 176.094 0.365 0.000 1.029 230 V CA -0.828 61.601 62.300 0.216 0.000 0.870 230 V CB 1.076 32.993 31.823 0.158 0.000 0.984 230 V HN 0.688 nan 8.190 nan 0.000 0.451 231 I N 4.588 125.323 120.570 0.275 0.000 2.588 231 I HA 0.521 4.692 4.170 0.000 0.000 0.283 231 I C 0.448 176.680 176.117 0.193 0.000 1.119 231 I CA 0.537 62.001 61.300 0.272 0.000 1.419 231 I CB 1.174 39.278 38.000 0.173 0.000 1.394 231 I HN 0.791 nan 8.210 nan 0.000 0.562 232 A N 5.408 128.282 122.820 0.091 0.000 2.485 232 A HA 0.912 5.232 4.320 0.000 0.000 0.292 232 A C -0.355 177.202 177.584 -0.044 0.000 1.147 232 A CA -0.217 51.828 52.037 0.014 0.000 0.750 232 A CB 1.603 20.614 19.000 0.019 0.000 1.331 232 A HN 0.794 nan 8.150 nan 0.000 0.419 233 G N -1.798 106.936 108.800 -0.110 0.000 2.658 233 G HA2 0.889 4.850 3.960 0.000 0.000 0.292 233 G HA3 0.889 4.850 3.960 0.000 0.000 0.292 233 G C -0.116 174.658 174.900 -0.210 0.000 1.320 233 G CA -0.212 44.835 45.100 -0.089 0.000 0.933 233 G HN 2.235 nan 8.290 nan 0.000 0.476 234 G N -1.978 106.697 108.800 -0.207 0.000 2.357 234 G HA2 0.601 4.562 3.960 0.000 0.000 0.289 234 G HA3 0.601 4.562 3.960 0.000 0.000 0.289 234 G C -0.365 174.503 174.900 -0.053 0.000 1.302 234 G CA 0.172 45.024 45.100 -0.414 0.000 0.936 234 G HN 1.895 nan 8.290 nan 0.000 0.513 235 G N -1.761 107.004 108.800 -0.059 0.000 2.695 235 G HA2 1.025 4.985 3.960 0.000 0.000 0.290 235 G HA3 1.025 4.985 3.960 0.000 0.000 0.290 235 G C -0.336 174.543 174.900 -0.036 0.000 1.410 235 G CA 0.215 45.334 45.100 0.031 0.000 0.844 235 G HN 2.002 nan 8.290 nan 0.000 0.478 236 G N -1.185 107.591 108.800 -0.041 0.000 2.720 236 G HA2 0.659 4.619 3.960 0.000 0.000 0.295 236 G HA3 0.659 4.619 3.960 0.000 0.000 0.295 236 G C -1.706 173.150 174.900 -0.074 0.000 1.437 236 G CA -0.659 44.391 45.100 -0.085 0.000 0.886 236 G HN 0.806 nan 8.290 nan 0.000 0.509 237 M N 1.275 120.821 119.600 -0.089 0.000 2.322 237 M HA 0.593 5.073 4.480 0.000 0.000 0.285 237 M C -0.806 175.444 176.300 -0.083 0.000 1.119 237 M CA -0.745 54.508 55.300 -0.079 0.000 0.953 237 M CB 2.166 34.709 32.600 -0.095 0.000 1.701 237 M HN 1.037 nan 8.290 nan 0.000 0.479 238 V N 2.007 121.877 119.914 -0.073 0.000 2.815 238 V HA 0.907 5.027 4.120 0.000 0.000 0.314 238 V C -0.984 175.077 176.094 -0.056 0.000 1.064 238 V CA -0.907 61.343 62.300 -0.084 0.000 0.952 238 V CB 1.842 33.590 31.823 -0.125 0.000 1.020 238 V HN 0.578 nan 8.190 nan 0.000 0.439 239 V N 3.857 123.728 119.914 -0.071 0.000 2.334 239 V HA 0.332 4.453 4.120 0.000 0.000 0.267 239 V C 0.164 176.144 176.094 -0.190 0.000 1.040 239 V CA -0.343 61.846 62.300 -0.186 0.000 0.866 239 V CB 0.985 32.720 31.823 -0.147 0.000 1.019 239 V HN 0.732 nan 8.190 nan 0.000 0.468 240 V N 5.062 124.831 119.914 -0.241 0.000 2.406 240 V HA 0.457 4.577 4.120 0.000 0.000 0.272 240 V C 0.081 176.048 176.094 -0.212 0.000 1.043 240 V CA -0.272 61.916 62.300 -0.187 0.000 0.915 240 V CB 1.287 33.008 31.823 -0.169 0.000 0.988 240 V HN 0.974 nan 8.190 nan 0.000 0.466 241 E N 2.872 122.985 120.200 -0.145 0.000 2.314 241 E HA 0.324 4.674 4.350 0.000 0.000 0.272 241 E C -0.699 175.854 176.600 -0.077 0.000 0.884 241 E CA -0.719 55.602 56.400 -0.131 0.000 0.753 241 E CB 1.752 31.404 29.700 -0.081 0.000 1.213 241 E HN 0.700 nan 8.360 nan 0.000 0.432 242 E N 3.626 123.779 120.200 -0.079 0.000 2.413 242 E HA -0.043 4.307 4.350 0.000 0.000 0.263 242 E C 0.719 177.332 176.600 0.022 0.000 1.015 242 E CA -0.053 56.330 56.400 -0.029 0.000 0.916 242 E CB 1.079 30.760 29.700 -0.032 0.000 0.947 242 E HN 0.629 nan 8.360 nan 0.000 0.440 243 L N 5.390 126.620 121.223 0.011 0.000 1.989 243 L HA -0.196 4.144 4.340 0.000 0.000 0.211 243 L C 1.896 178.779 176.870 0.022 0.000 1.071 243 L CA 1.882 56.727 54.840 0.010 0.000 0.749 243 L CB -0.374 41.685 42.059 0.000 0.000 0.890 243 L HN 0.525 nan 8.230 nan 0.000 0.431 244 E N -0.992 119.227 120.200 0.031 0.000 2.077 244 E HA -0.254 4.096 4.350 0.000 0.000 0.193 244 E C 2.215 178.836 176.600 0.035 0.000 0.989 244 E CA 1.301 57.717 56.400 0.025 0.000 0.800 244 E CB -0.715 29.000 29.700 0.024 0.000 0.746 244 E HN 0.665 nan 8.360 nan 0.000 0.452 245 H N 0.657 119.713 119.070 -0.024 0.000 2.352 245 H HA -0.072 4.485 4.556 0.000 0.000 0.299 245 H C 1.821 177.134 175.328 -0.026 0.000 1.097 245 H CA 1.805 57.839 56.048 -0.024 0.000 1.311 245 H CB 0.208 29.951 29.762 -0.031 0.000 1.377 245 H HN 0.132 nan 8.280 nan 0.000 0.504 246 A N 0.988 123.859 122.820 0.085 0.000 1.898 246 A HA -0.081 4.239 4.320 0.000 0.000 0.216 246 A C 2.874 180.440 177.584 -0.030 0.000 1.181 246 A CA 1.180 53.233 52.037 0.027 0.000 0.620 246 A CB -0.785 18.228 19.000 0.023 0.000 0.819 246 A HN 0.400 nan 8.150 nan 0.000 0.442 247 L N -0.760 120.446 121.223 -0.029 0.000 2.056 247 L HA -0.147 4.193 4.340 0.000 0.000 0.207 247 L C 3.045 179.884 176.870 -0.052 0.000 1.078 247 L CA 0.988 55.806 54.840 -0.036 0.000 0.749 247 L CB -0.550 41.493 42.059 -0.026 0.000 0.901 247 L HN 0.411 nan 8.230 nan 0.000 0.433 248 A N 1.016 123.793 122.820 -0.073 0.000 2.024 248 A HA -0.203 4.117 4.320 0.000 0.000 0.220 248 A C 2.232 179.752 177.584 -0.106 0.000 1.164 248 A CA 1.772 53.755 52.037 -0.090 0.000 0.643 248 A CB -0.549 18.383 19.000 -0.113 0.000 0.806 248 A HN 0.595 nan 8.150 nan 0.000 0.451 249 R N -1.497 118.927 120.500 -0.128 0.000 2.393 249 R HA 0.368 4.708 4.340 0.000 0.000 0.244 249 R C 0.965 177.233 176.300 -0.053 0.000 0.920 249 R CA 0.602 56.640 56.100 -0.104 0.000 1.076 249 R CB -0.601 29.615 30.300 -0.140 0.000 1.119 249 R HN 0.677 nan 8.270 nan 0.000 0.524 250 G N 0.889 109.662 108.800 -0.044 0.000 2.273 250 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 250 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 250 G C 0.311 175.205 174.900 -0.011 0.000 1.047 250 G CA 0.183 45.268 45.100 -0.025 0.000 0.869 250 G HN 0.717 nan 8.290 nan 0.000 0.502 251 A N 0.094 122.906 122.820 -0.013 0.000 2.466 251 A HA 0.496 4.816 4.320 0.000 0.000 0.238 251 A C 0.693 178.281 177.584 0.007 0.000 1.074 251 A CA 0.163 52.203 52.037 0.006 0.000 0.774 251 A CB 0.200 19.202 19.000 0.003 0.000 1.015 251 A HN 0.914 nan 8.150 nan 0.000 0.498 252 H N 1.863 120.885 119.070 -0.079 0.000 2.742 252 H HA 0.391 4.947 4.556 0.000 0.000 0.302 252 H C -1.018 174.208 175.328 -0.170 0.000 1.069 252 H CA 0.039 55.997 56.048 -0.151 0.000 1.446 252 H CB 0.314 29.948 29.762 -0.213 0.000 1.462 252 H HN 0.481 nan 8.280 nan 0.000 0.499 253 I N 6.933 127.095 120.570 -0.680 0.000 2.354 253 I HA -0.009 4.161 4.170 0.000 0.000 0.286 253 I C 0.099 175.848 176.117 -0.613 0.000 1.007 253 I CA -0.581 60.441 61.300 -0.463 0.000 1.167 253 I CB 1.076 38.951 38.000 -0.210 0.000 1.320 253 I HN 0.671 nan 8.210 nan 0.000 0.458 254 Y N 5.092 125.167 120.300 -0.374 0.000 2.163 254 Y HA 0.165 4.715 4.550 0.000 0.000 0.288 254 Y C 1.306 177.132 175.900 -0.124 0.000 1.136 254 Y CA 1.020 58.997 58.100 -0.205 0.000 1.147 254 Y CB 0.070 38.485 38.460 -0.075 0.000 0.987 254 Y HN 0.655 nan 8.280 nan 0.000 0.509 255 A N -0.839 122.021 122.820 0.066 0.000 2.566 255 A HA 0.396 4.717 4.320 0.000 0.000 0.290 255 A C -1.473 176.114 177.584 0.006 0.000 1.071 255 A CA -0.854 51.199 52.037 0.026 0.000 0.658 255 A CB 0.739 19.765 19.000 0.043 0.000 1.285 255 A HN 0.079 nan 8.150 nan 0.000 0.427 256 E N 0.813 121.014 120.200 0.001 0.000 2.231 256 E HA 0.486 4.836 4.350 0.000 0.000 0.277 256 E C -0.772 175.830 176.600 0.003 0.000 0.999 256 E CA -0.699 55.700 56.400 -0.002 0.000 0.827 256 E CB 0.632 30.332 29.700 -0.001 0.000 1.101 256 E HN 0.469 nan 8.360 nan 0.000 0.393 257 I N 6.765 127.332 120.570 -0.004 0.000 2.329 257 I HA -0.012 4.158 4.170 0.000 0.000 0.295 257 I C 1.158 177.289 176.117 0.024 0.000 1.109 257 I CA 0.134 61.435 61.300 0.003 0.000 1.297 257 I CB 0.226 38.214 38.000 -0.021 0.000 1.433 257 I HN 0.476 nan 8.210 nan 0.000 0.509 258 V N 3.146 123.081 119.914 0.036 0.000 3.590 258 V HA 0.492 4.612 4.120 0.000 0.000 0.265 258 V C 0.798 176.931 176.094 0.066 0.000 1.239 258 V CA 0.332 62.659 62.300 0.045 0.000 1.117 258 V CB 0.174 32.020 31.823 0.038 0.000 0.818 258 V HN 0.685 nan 8.190 nan 0.000 0.451 259 G N -0.463 108.386 108.800 0.081 0.000 2.731 259 G HA2 0.539 4.499 3.960 0.000 0.000 0.298 259 G HA3 0.539 4.499 3.960 0.000 0.000 0.298 259 G C -2.256 172.746 174.900 0.171 0.000 1.424 259 G CA -0.560 44.604 45.100 0.107 0.000 1.029 259 G HN 0.264 nan 8.290 nan 0.000 0.518 260 Y N 1.698 122.009 120.300 0.018 0.000 2.331 260 Y HA 0.682 5.232 4.550 0.001 0.000 0.326 260 Y C 0.001 175.915 175.900 0.024 0.000 1.020 260 Y CA -1.461 56.647 58.100 0.013 0.000 1.136 260 Y CB 1.704 40.173 38.460 0.014 0.000 1.157 260 Y HN 0.765 nan 8.280 nan 0.000 0.444 261 G N 3.302 112.052 108.800 -0.085 0.000 2.356 261 G HA2 0.697 4.657 3.960 0.000 0.000 0.322 261 G HA3 0.697 4.657 3.960 0.000 0.000 0.322 261 G C -1.516 173.200 174.900 -0.307 0.000 1.125 261 G CA -0.511 44.460 45.100 -0.214 0.000 0.885 261 G HN 1.117 nan 8.290 nan 0.000 0.467 262 A N 1.773 124.406 122.820 -0.311 0.000 2.476 262 A HA 0.832 5.153 4.320 0.000 0.000 0.280 262 A C -0.022 177.550 177.584 -0.020 0.000 1.081 262 A CA -0.107 51.888 52.037 -0.070 0.000 0.753 262 A CB 1.214 20.152 19.000 -0.104 0.000 1.248 262 A HN 1.518 nan 8.150 nan 0.000 0.424 263 T N -1.448 113.145 114.554 0.065 0.000 2.804 263 T HA 0.862 5.212 4.350 0.000 0.000 0.290 263 T C -0.334 174.400 174.700 0.056 0.000 1.099 263 T CA -0.467 61.651 62.100 0.029 0.000 1.011 263 T CB 1.752 70.623 68.868 0.005 0.000 1.291 263 T HN 1.390 nan 8.240 nan 0.000 0.523 264 S N -0.932 114.781 115.700 0.023 0.000 2.541 264 S HA 0.460 4.931 4.470 0.000 0.000 0.280 264 S C -0.151 174.452 174.600 0.005 0.000 1.112 264 S CA -0.612 57.603 58.200 0.025 0.000 0.925 264 S CB 1.599 64.807 63.200 0.013 0.000 1.067 264 S HN 0.697 nan 8.310 nan 0.000 0.479 265 D N 2.821 123.225 120.400 0.007 0.000 2.103 265 D HA 0.136 4.776 4.640 0.000 0.000 0.199 265 D C 1.434 177.731 176.300 -0.005 0.000 0.978 265 D CA 1.556 55.551 54.000 -0.009 0.000 0.829 265 D CB -0.586 40.210 40.800 -0.007 0.000 0.981 265 D HN 1.070 nan 8.370 nan 0.000 0.464 266 G N 0.113 108.916 108.800 0.004 0.000 2.338 266 G HA2 -0.086 3.875 3.960 0.000 0.000 0.296 266 G HA3 -0.086 3.875 3.960 0.000 0.000 0.296 266 G C 0.612 175.512 174.900 0.000 0.000 1.040 266 G CA 0.902 46.003 45.100 0.002 0.000 1.004 266 G HN 0.630 nan 8.290 nan 0.000 0.509 267 A N -1.089 121.733 122.820 0.004 0.000 1.730 267 A HA 0.603 4.923 4.320 0.000 0.000 0.160 267 A C 0.345 177.932 177.584 0.005 0.000 1.746 267 A CA 0.771 52.809 52.037 0.001 0.000 1.283 267 A CB 0.677 19.675 19.000 -0.003 0.000 0.995 267 A HN 0.319 nan 8.150 nan 0.000 0.764 268 D N -0.372 120.034 120.400 0.010 0.000 2.481 268 D HA 0.418 5.058 4.640 0.000 0.000 0.244 268 D C 0.565 176.874 176.300 0.015 0.000 1.057 268 D CA -0.579 53.426 54.000 0.008 0.000 0.848 268 D CB 1.715 42.520 40.800 0.009 0.000 1.388 268 D HN 0.053 nan 8.370 nan 0.000 0.475 269 M N 0.954 120.551 119.600 -0.005 0.000 2.132 269 M HA -0.083 4.397 4.480 0.000 0.000 0.263 269 M C 1.624 177.892 176.300 -0.054 0.000 1.065 269 M CA 1.586 56.876 55.300 -0.017 0.000 1.122 269 M CB -0.171 32.400 32.600 -0.047 0.000 1.365 269 M HN 0.391 nan 8.290 nan 0.000 0.411 270 V N -3.800 116.049 119.914 -0.107 0.000 3.252 270 V HA 0.658 4.778 4.120 0.000 0.000 0.320 270 V C 0.175 176.262 176.094 -0.012 0.000 1.459 270 V CA -0.237 61.921 62.300 -0.236 0.000 1.095 270 V CB -0.456 31.099 31.823 -0.446 0.000 0.997 270 V HN 0.153 nan 8.190 nan 0.000 0.469 271 A N 1.753 124.600 122.820 0.045 0.000 2.393 271 A HA 0.949 5.269 4.320 0.000 0.000 0.306 271 A C -3.049 174.583 177.584 0.081 0.000 1.050 271 A CA -1.702 50.384 52.037 0.083 0.000 0.724 271 A CB 1.490 20.520 19.000 0.050 0.000 1.248 271 A HN 0.223 nan 8.150 nan 0.000 0.424 272 P HA 0.183 nan 4.420 nan 0.000 0.278 272 P C 0.682 177.977 177.300 -0.008 0.000 1.238 272 P CA -0.082 63.035 63.100 0.027 0.000 0.794 272 P CB 1.576 33.283 31.700 0.012 0.000 0.955 273 S N 1.134 116.809 115.700 -0.041 0.000 2.486 273 S HA 0.201 4.671 4.470 0.000 0.000 0.220 273 S C 1.550 176.115 174.600 -0.057 0.000 1.011 273 S CA 0.920 59.097 58.200 -0.038 0.000 0.921 273 S CB -0.887 62.293 63.200 -0.034 0.000 0.785 273 S HN 0.730 nan 8.310 nan 0.000 0.517 274 G N 2.427 111.164 108.800 -0.105 0.000 3.206 274 G HA2 -0.447 3.514 3.960 0.000 0.000 0.217 274 G HA3 -0.447 3.514 3.960 0.000 0.000 0.217 274 G C 0.943 175.773 174.900 -0.117 0.000 1.350 274 G CA 0.946 45.979 45.100 -0.112 0.000 0.836 274 G HN 0.777 nan 8.290 nan 0.000 0.548 275 E N 1.941 122.092 120.200 -0.081 0.000 2.204 275 E HA 0.279 4.629 4.350 0.000 0.000 0.194 275 E C 2.367 178.919 176.600 -0.080 0.000 0.989 275 E CA 2.109 58.467 56.400 -0.069 0.000 0.824 275 E CB -1.072 28.601 29.700 -0.046 0.000 0.756 275 E HN 0.991 nan 8.360 nan 0.000 0.477 276 G N 0.792 109.533 108.800 -0.097 0.000 2.418 276 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 276 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 276 G C 1.769 176.593 174.900 -0.128 0.000 1.158 276 G CA 1.066 46.109 45.100 -0.094 0.000 0.771 276 G HN 0.495 nan 8.290 nan 0.000 0.545 277 A N 0.125 122.790 122.820 -0.259 0.000 1.898 277 A HA 0.111 4.431 4.320 0.000 0.000 0.216 277 A C 2.608 180.129 177.584 -0.105 0.000 1.181 277 A CA 1.726 53.556 52.037 -0.345 0.000 0.620 277 A CB -0.629 17.894 19.000 -0.796 0.000 0.819 277 A HN 0.243 nan 8.150 nan 0.000 0.442 278 V N 0.102 119.956 119.914 -0.100 0.000 2.255 278 V HA -0.331 3.789 4.120 0.000 0.000 0.247 278 V C 2.656 178.719 176.094 -0.052 0.000 1.051 278 V CA 2.485 64.748 62.300 -0.063 0.000 1.018 278 V CB -0.849 30.937 31.823 -0.062 0.000 0.641 278 V HN 0.550 nan 8.190 nan 0.000 0.445 279 R N -1.091 119.379 120.500 -0.049 0.000 2.096 279 R HA -0.189 4.151 4.340 0.000 0.000 0.235 279 R C 2.397 178.682 176.300 -0.025 0.000 1.127 279 R CA 1.701 57.778 56.100 -0.038 0.000 0.968 279 R CB -0.908 29.369 30.300 -0.039 0.000 0.861 279 R HN 0.589 nan 8.270 nan 0.000 0.440 280 C N 0.576 119.874 119.300 -0.002 0.000 2.432 280 C HA -0.067 4.393 4.460 0.000 0.000 0.277 280 C C 2.549 177.563 174.990 0.040 0.000 1.249 280 C CA 0.884 59.923 59.018 0.034 0.000 1.725 280 C CB -0.660 27.154 27.740 0.125 0.000 2.028 280 C HN 0.478 nan 8.230 nan 0.000 0.477 281 M N 0.106 119.738 119.600 0.052 0.000 2.117 281 M HA -0.147 4.333 4.480 0.000 0.000 0.262 281 M C 2.303 178.584 176.300 -0.032 0.000 1.065 281 M CA 1.785 57.103 55.300 0.030 0.000 1.114 281 M CB -0.468 32.148 32.600 0.027 0.000 1.361 281 M HN 0.362 nan 8.290 nan 0.000 0.408 282 K N -0.018 120.348 120.400 -0.057 0.000 2.063 282 K HA -0.182 4.139 4.320 0.000 0.000 0.208 282 K C 1.996 178.604 176.600 0.014 0.000 1.048 282 K CA 1.485 57.742 56.287 -0.050 0.000 0.928 282 K CB -0.228 32.244 32.500 -0.046 0.000 0.713 282 K HN 0.359 nan 8.250 nan 0.000 0.442 283 M N 0.298 119.899 119.600 0.001 0.000 2.117 283 M HA -0.166 4.315 4.480 0.000 0.000 0.262 283 M C 2.117 178.431 176.300 0.024 0.000 1.065 283 M CA 1.680 56.975 55.300 -0.007 0.000 1.114 283 M CB -0.076 32.485 32.600 -0.065 0.000 1.361 283 M HN 0.188 nan 8.290 nan 0.000 0.408 284 A N -0.088 122.745 122.820 0.022 0.000 1.969 284 A HA -0.122 4.198 4.320 0.000 0.000 0.218 284 A C 1.877 179.499 177.584 0.063 0.000 1.169 284 A CA 1.376 53.444 52.037 0.052 0.000 0.635 284 A CB -0.571 18.465 19.000 0.061 0.000 0.810 284 A HN 0.615 nan 8.150 nan 0.000 0.445 285 M N -0.744 118.882 119.600 0.044 0.000 2.561 285 M HA 0.050 4.530 4.480 0.000 0.000 0.238 285 M C 0.552 176.872 176.300 0.033 0.000 1.131 285 M CA 0.125 55.442 55.300 0.028 0.000 1.046 285 M CB 0.029 32.609 32.600 -0.032 0.000 1.532 285 M HN 0.365 nan 8.290 nan 0.000 0.497 286 H N 0.540 119.600 119.070 -0.017 0.000 2.975 286 H HA 0.109 4.665 4.556 0.000 0.000 0.303 286 H C 1.066 176.391 175.328 -0.004 0.000 1.023 286 H CA 1.708 57.746 56.048 -0.017 0.000 1.473 286 H CB 0.546 30.295 29.762 -0.022 0.000 1.498 286 H HN 0.561 nan 8.280 nan 0.000 0.549 287 G N 4.065 112.743 108.800 -0.203 0.000 2.205 287 G HA2 -0.284 3.677 3.960 0.000 0.000 0.261 287 G HA3 -0.284 3.677 3.960 0.000 0.000 0.261 287 G C 0.254 175.139 174.900 -0.025 0.000 0.980 287 G CA 0.297 45.353 45.100 -0.073 0.000 0.632 287 G HN 0.589 nan 8.290 nan 0.000 0.533 288 V N 2.816 122.721 119.914 -0.014 0.000 2.397 288 V HA 0.312 4.432 4.120 0.000 0.000 0.262 288 V C 1.318 177.409 176.094 -0.005 0.000 1.047 288 V CA 0.535 62.839 62.300 0.007 0.000 1.003 288 V CB 1.154 32.994 31.823 0.028 0.000 1.037 288 V HN 0.510 nan 8.190 nan 0.000 0.480 289 D N 2.619 123.018 120.400 -0.002 0.000 2.349 289 D HA -0.033 4.607 4.640 0.000 0.000 0.224 289 D C 0.800 177.104 176.300 0.007 0.000 1.029 289 D CA 0.219 54.216 54.000 -0.005 0.000 0.879 289 D CB -0.045 40.751 40.800 -0.006 0.000 0.906 289 D HN 0.588 nan 8.370 nan 0.000 0.528 290 T N -2.430 112.134 114.554 0.018 0.000 2.918 290 T HA 0.600 4.951 4.350 0.000 0.000 0.286 290 T C -2.619 172.107 174.700 0.043 0.000 1.026 290 T CA -1.789 60.327 62.100 0.027 0.000 1.031 290 T CB 2.054 70.938 68.868 0.027 0.000 1.046 290 T HN -0.163 nan 8.240 nan 0.000 0.479 291 P HA 0.317 nan 4.420 nan 0.000 0.274 291 P C -0.456 176.893 177.300 0.082 0.000 1.237 291 P CA -0.702 62.444 63.100 0.076 0.000 0.793 291 P CB 0.478 32.212 31.700 0.057 0.000 0.977 292 I N 2.875 123.518 120.570 0.122 0.000 2.363 292 I HA 0.009 4.180 4.170 0.000 0.000 0.292 292 I C 1.296 177.415 176.117 0.002 0.000 1.075 292 I CA 0.362 61.713 61.300 0.085 0.000 1.333 292 I CB -0.143 37.953 38.000 0.160 0.000 1.415 292 I HN 0.311 nan 8.210 nan 0.000 0.502 293 D N 5.136 125.553 120.400 0.029 0.000 2.183 293 D HA -0.097 4.543 4.640 0.000 0.000 0.205 293 D C 0.156 176.498 176.300 0.070 0.000 0.962 293 D CA 1.437 55.457 54.000 0.033 0.000 0.849 293 D CB 0.371 41.201 40.800 0.049 0.000 0.978 293 D HN 0.534 nan 8.370 nan 0.000 0.488 294 Y N 0.061 120.320 120.300 -0.068 0.000 2.504 294 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 294 Y C -1.953 173.909 175.900 -0.063 0.000 1.023 294 Y CA -1.124 56.928 58.100 -0.080 0.000 1.020 294 Y CB 1.512 39.924 38.460 -0.081 0.000 1.282 294 Y HN -0.237 nan 8.280 nan 0.000 0.454 295 L N 6.832 127.443 121.223 -1.019 0.000 2.343 295 L HA 0.473 4.814 4.340 0.000 0.000 0.278 295 L C -1.027 175.196 176.870 -1.080 0.000 0.996 295 L CA -0.477 53.895 54.840 -0.780 0.000 0.831 295 L CB 0.875 42.708 42.059 -0.376 0.000 1.232 295 L HN 0.788 nan 8.230 nan 0.000 0.413 296 N N 3.532 121.811 118.700 -0.701 0.000 2.439 296 N HA 0.103 4.843 4.740 0.000 0.000 0.243 296 N C -0.411 175.021 175.510 -0.130 0.000 1.088 296 N CA -0.180 52.719 53.050 -0.251 0.000 0.940 296 N CB 0.888 39.412 38.487 0.062 0.000 1.180 296 N HN 0.711 nan 8.380 nan 0.000 0.505 297 S N 2.652 118.309 115.700 -0.071 0.000 2.603 297 S HA 0.013 4.483 4.470 0.000 0.000 0.268 297 S C 1.336 175.918 174.600 -0.031 0.000 1.317 297 S CA -0.305 57.897 58.200 0.002 0.000 1.012 297 S CB 1.340 64.623 63.200 0.137 0.000 0.926 297 S HN 0.717 nan 8.310 nan 0.000 0.539 298 H N 2.713 121.693 119.070 -0.150 0.000 2.321 298 H HA 0.085 4.641 4.556 0.000 0.000 0.300 298 H C 1.559 176.785 175.328 -0.170 0.000 1.087 298 H CA 1.532 57.448 56.048 -0.220 0.000 1.319 298 H CB -1.091 28.519 29.762 -0.253 0.000 1.379 298 H HN 1.080 nan 8.280 nan 0.000 0.501 299 G N 0.683 109.401 108.800 -0.138 0.000 2.394 299 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 299 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 299 G C 0.998 175.645 174.900 -0.422 0.000 0.282 299 G CA 0.997 45.928 45.100 -0.282 0.000 1.090 299 G HN 0.781 nan 8.290 nan 0.000 0.486 300 T N -1.263 113.041 114.554 -0.416 0.000 3.100 300 T HA 0.383 4.733 4.350 0.000 0.000 0.253 300 T C 1.313 175.950 174.700 -0.104 0.000 1.118 300 T CA 0.989 62.869 62.100 -0.367 0.000 1.058 300 T CB 0.308 68.940 68.868 -0.394 0.000 0.953 300 T HN 1.808 nan 8.240 nan 0.000 0.515 301 S N 0.811 116.434 115.700 -0.130 0.000 3.807 301 S HA -0.128 4.342 4.470 0.000 0.000 0.304 301 S C 0.167 174.797 174.600 0.051 0.000 1.152 301 S CA 0.564 58.727 58.200 -0.061 0.000 0.852 301 S CB -2.127 61.053 63.200 -0.034 0.000 0.924 301 S HN 1.275 nan 8.310 nan 0.000 0.545 302 T N -0.897 113.702 114.554 0.075 0.000 2.823 302 T HA 0.697 5.048 4.350 0.000 0.000 0.279 302 T C -1.369 173.396 174.700 0.108 0.000 0.998 302 T CA -1.654 60.527 62.100 0.134 0.000 0.994 302 T CB 1.765 70.762 68.868 0.215 0.000 0.960 302 T HN -0.058 nan 8.240 nan 0.000 0.448 303 P HA -0.180 nan 4.420 nan 0.000 0.214 303 P C 1.713 179.069 177.300 0.093 0.000 1.172 303 P CA 0.869 64.022 63.100 0.088 0.000 0.925 303 P CB -0.075 31.673 31.700 0.080 0.000 0.793 304 V N -0.573 119.401 119.914 0.101 0.000 2.323 304 V HA -0.109 4.011 4.120 0.000 0.000 0.244 304 V C 2.609 178.773 176.094 0.117 0.000 1.041 304 V CA 2.433 64.791 62.300 0.097 0.000 1.025 304 V CB -1.924 29.953 31.823 0.090 0.000 0.656 304 V HN 0.203 nan 8.190 nan 0.000 0.451 305 G N -0.245 108.643 108.800 0.147 0.000 2.418 305 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 305 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 305 G C 1.206 176.214 174.900 0.179 0.000 1.158 305 G CA 1.118 46.325 45.100 0.178 0.000 0.771 305 G HN 0.489 nan 8.290 nan 0.000 0.545 306 D N 0.171 120.660 120.400 0.148 0.000 2.104 306 D HA -0.134 4.506 4.640 0.000 0.000 0.194 306 D C 2.913 179.377 176.300 0.274 0.000 0.994 306 D CA 1.818 55.923 54.000 0.175 0.000 0.830 306 D CB -0.512 40.347 40.800 0.098 0.000 0.959 306 D HN 0.354 nan 8.370 nan 0.000 0.452 307 V N -1.394 118.638 119.914 0.196 0.000 2.871 307 V HA 0.022 4.142 4.120 0.000 0.000 0.256 307 V C 2.084 178.245 176.094 0.111 0.000 1.082 307 V CA 0.971 63.362 62.300 0.151 0.000 1.105 307 V CB -0.389 31.498 31.823 0.107 0.000 0.713 307 V HN -0.099 nan 8.190 nan 0.000 0.473 308 K N 1.209 121.673 120.400 0.107 0.000 2.097 308 K HA -0.132 4.189 4.320 0.000 0.000 0.205 308 K C 2.236 178.873 176.600 0.060 0.000 1.050 308 K CA 1.867 58.194 56.287 0.066 0.000 0.938 308 K CB -0.351 32.181 32.500 0.054 0.000 0.718 308 K HN 0.715 nan 8.250 nan 0.000 0.442 309 E N -0.325 119.949 120.200 0.123 0.000 2.077 309 E HA -0.186 4.164 4.350 0.000 0.000 0.193 309 E C 1.644 178.335 176.600 0.151 0.000 0.989 309 E CA 0.925 57.424 56.400 0.165 0.000 0.800 309 E CB 0.008 29.910 29.700 0.336 0.000 0.746 309 E HN 0.080 nan 8.360 nan 0.000 0.452 310 L N 1.048 122.358 121.223 0.144 0.000 2.042 310 L HA -0.173 4.167 4.340 0.000 0.000 0.210 310 L C 2.482 179.387 176.870 0.058 0.000 1.076 310 L CA 2.084 56.969 54.840 0.075 0.000 0.749 310 L CB -1.308 40.766 42.059 0.026 0.000 0.893 310 L HN 0.228 nan 8.230 nan 0.000 0.432 311 A N -1.029 121.822 122.820 0.051 0.000 1.933 311 A HA -0.122 4.199 4.320 0.000 0.000 0.218 311 A C 2.477 180.080 177.584 0.033 0.000 1.175 311 A CA 1.741 53.798 52.037 0.034 0.000 0.628 311 A CB -0.745 18.270 19.000 0.025 0.000 0.814 311 A HN 0.410 nan 8.150 nan 0.000 0.444 312 A N -0.090 122.750 122.820 0.033 0.000 1.873 312 A HA -0.031 4.290 4.320 0.000 0.000 0.215 312 A C 2.093 179.719 177.584 0.070 0.000 1.186 312 A CA 1.420 53.469 52.037 0.021 0.000 0.616 312 A CB -0.575 18.412 19.000 -0.021 0.000 0.823 312 A HN 0.460 nan 8.150 nan 0.000 0.442 313 I N -0.936 119.717 120.570 0.138 0.000 2.163 313 I HA -0.280 3.890 4.170 0.000 0.000 0.243 313 I C 2.675 178.955 176.117 0.271 0.000 1.085 313 I CA 1.819 63.278 61.300 0.266 0.000 1.347 313 I CB -0.245 37.890 38.000 0.226 0.000 1.044 313 I HN 0.324 nan 8.210 nan 0.000 0.408 314 R N 0.711 121.296 120.500 0.142 0.000 2.091 314 R HA -0.263 4.077 4.340 0.000 0.000 0.238 314 R C 2.230 178.578 176.300 0.080 0.000 1.136 314 R CA 1.855 58.017 56.100 0.104 0.000 0.959 314 R CB -0.152 30.180 30.300 0.052 0.000 0.856 314 R HN 0.227 nan 8.270 nan 0.000 0.437 315 E N -0.431 119.796 120.200 0.045 0.000 2.072 315 E HA -0.116 4.234 4.350 0.000 0.000 0.191 315 E C 1.745 178.326 176.600 -0.031 0.000 0.985 315 E CA 1.565 57.968 56.400 0.005 0.000 0.801 315 E CB -0.063 29.631 29.700 -0.010 0.000 0.750 315 E HN 0.201 nan 8.360 nan 0.000 0.452 316 V N -0.252 119.619 119.914 -0.072 0.000 2.323 316 V HA -0.155 3.965 4.120 0.000 0.000 0.244 316 V C 1.936 177.833 176.094 -0.328 0.000 1.041 316 V CA 1.866 64.009 62.300 -0.261 0.000 1.025 316 V CB -0.499 31.057 31.823 -0.445 0.000 0.656 316 V HN 0.236 nan 8.190 nan 0.000 0.451 317 F N -0.482 119.467 119.950 -0.003 0.000 2.374 317 F HA 0.472 4.999 4.527 0.000 0.000 0.291 317 F C 1.860 177.656 175.800 -0.007 0.000 1.084 317 F CA 1.027 59.024 58.000 -0.006 0.000 1.413 317 F CB -0.322 38.673 39.000 -0.009 0.000 1.099 317 F HN 0.308 nan 8.300 nan 0.000 0.534 318 G N 0.598 109.500 108.800 0.169 0.000 2.552 318 G HA2 -0.366 3.595 3.960 0.000 0.000 0.267 318 G HA3 -0.366 3.595 3.960 0.000 0.000 0.267 318 G C 0.645 175.595 174.900 0.084 0.000 1.174 318 G CA 0.427 45.582 45.100 0.092 0.000 0.955 318 G HN 0.211 nan 8.290 nan 0.000 0.546 319 D N 1.485 121.921 120.400 0.061 0.000 2.137 319 D HA 0.021 4.661 4.640 0.000 0.000 0.202 319 D C 1.825 178.145 176.300 0.034 0.000 0.970 319 D CA 1.498 55.520 54.000 0.037 0.000 0.837 319 D CB -0.119 40.696 40.800 0.025 0.000 0.981 319 D HN 0.620 nan 8.370 nan 0.000 0.475 320 K N 1.260 121.693 120.400 0.056 0.000 2.480 320 K HA 0.188 4.508 4.320 0.000 0.000 0.241 320 K C 0.005 176.618 176.600 0.022 0.000 1.261 320 K CA -0.278 56.034 56.287 0.041 0.000 1.193 320 K CB -0.048 32.486 32.500 0.056 0.000 1.598 320 K HN -0.079 nan 8.250 nan 0.000 0.278 321 S N 1.371 117.033 115.700 -0.062 0.000 2.601 321 S HA 0.435 4.905 4.470 0.000 0.000 0.271 321 S C -1.775 172.604 174.600 -0.368 0.000 1.305 321 S CA -1.173 56.856 58.200 -0.286 0.000 1.022 321 S CB 0.718 63.805 63.200 -0.188 0.000 0.940 321 S HN 0.368 nan 8.310 nan 0.000 0.525 322 P HA 0.353 nan 4.420 nan 0.000 0.276 322 P C -0.528 176.627 177.300 -0.241 0.000 1.261 322 P CA -0.573 62.296 63.100 -0.385 0.000 0.800 322 P CB 0.316 31.722 31.700 -0.489 0.000 1.066 323 A N 1.159 123.912 122.820 -0.112 0.000 2.511 323 A HA 0.359 4.679 4.320 0.000 0.000 0.242 323 A C 0.266 177.810 177.584 -0.067 0.000 1.069 323 A CA 0.087 52.111 52.037 -0.021 0.000 0.763 323 A CB -0.852 18.209 19.000 0.101 0.000 1.001 323 A HN 0.451 nan 8.150 nan 0.000 0.498 324 I N 1.985 122.524 120.570 -0.052 0.000 2.498 324 I HA 0.461 4.631 4.170 0.000 0.000 0.290 324 I C 0.123 176.284 176.117 0.073 0.000 1.032 324 I CA -0.188 61.050 61.300 -0.103 0.000 1.073 324 I CB 2.394 40.316 38.000 -0.129 0.000 1.251 324 I HN 0.727 nan 8.210 nan 0.000 0.426 325 S N 4.148 119.934 115.700 0.143 0.000 2.549 325 S HA 0.864 5.335 4.470 0.000 0.000 0.280 325 S C -0.804 173.900 174.600 0.173 0.000 1.109 325 S CA -0.808 57.524 58.200 0.220 0.000 0.905 325 S CB 2.128 65.486 63.200 0.263 0.000 1.081 325 S HN 0.734 nan 8.310 nan 0.000 0.477 326 A N 2.151 125.061 122.820 0.150 0.000 2.322 326 A HA 0.566 4.886 4.320 0.000 0.000 0.327 326 A C 1.144 178.720 177.584 -0.015 0.000 1.394 326 A CA -0.270 51.781 52.037 0.024 0.000 0.921 326 A CB -0.292 18.630 19.000 -0.129 0.000 1.153 326 A HN 1.249 nan 8.150 nan 0.000 0.523 327 T N -0.164 114.389 114.554 -0.001 0.000 3.072 327 T HA -0.076 4.275 4.350 0.000 0.000 0.266 327 T C 1.344 175.996 174.700 -0.080 0.000 1.127 327 T CA 1.154 63.221 62.100 -0.054 0.000 1.107 327 T CB -0.286 68.530 68.868 -0.087 0.000 0.910 327 T HN 0.618 nan 8.240 nan 0.000 0.513 328 K N 1.111 121.460 120.400 -0.085 0.000 2.280 328 K HA 0.140 4.460 4.320 0.000 0.000 0.202 328 K C 2.637 179.190 176.600 -0.078 0.000 1.047 328 K CA 0.916 57.144 56.287 -0.098 0.000 0.942 328 K CB -0.365 32.019 32.500 -0.195 0.000 0.739 328 K HN 0.493 nan 8.250 nan 0.000 0.457 329 A N 1.028 123.795 122.820 -0.089 0.000 1.972 329 A HA -0.158 4.163 4.320 0.000 0.000 0.219 329 A C 2.028 179.581 177.584 -0.053 0.000 1.169 329 A CA 1.412 53.406 52.037 -0.072 0.000 0.635 329 A CB -0.273 18.685 19.000 -0.070 0.000 0.810 329 A HN 0.197 nan 8.150 nan 0.000 0.446 330 M N -1.125 118.437 119.600 -0.064 0.000 2.299 330 M HA -0.059 4.421 4.480 0.000 0.000 0.264 330 M C 2.416 178.684 176.300 -0.054 0.000 1.095 330 M CA 1.783 57.043 55.300 -0.066 0.000 1.165 330 M CB -0.162 32.373 32.600 -0.108 0.000 1.349 330 M HN 0.633 nan 8.290 nan 0.000 0.446 331 T N -2.421 112.097 114.554 -0.060 0.000 3.031 331 T HA 0.409 4.760 4.350 0.000 0.000 0.254 331 T C 1.079 175.791 174.700 0.021 0.000 1.060 331 T CA 0.505 62.591 62.100 -0.024 0.000 1.135 331 T CB -0.107 68.765 68.868 0.006 0.000 0.896 331 T HN 0.556 nan 8.240 nan 0.000 0.472 332 G N 1.006 109.823 108.800 0.027 0.000 2.685 332 G HA2 -0.075 3.886 3.960 0.000 0.000 0.387 332 G HA3 -0.075 3.886 3.960 0.000 0.000 0.387 332 G C -0.964 173.985 174.900 0.081 0.000 1.324 332 G CA -0.351 44.796 45.100 0.079 0.000 0.878 332 G HN 0.817 nan 8.290 nan 0.000 0.527 333 H N 0.739 119.794 119.070 -0.025 0.000 2.685 333 H HA 0.607 5.164 4.556 0.000 0.000 0.286 333 H C 1.594 176.821 175.328 -0.168 0.000 1.102 333 H CA -0.054 55.876 56.048 -0.196 0.000 1.254 333 H CB 0.649 30.091 29.762 -0.533 0.000 1.397 333 H HN 0.840 nan 8.280 nan 0.000 0.473 334 S N 4.548 120.311 115.700 0.106 0.000 2.671 334 S HA 0.114 4.584 4.470 0.000 0.000 0.220 334 S C 1.353 175.890 174.600 -0.104 0.000 0.951 334 S CA 0.142 58.328 58.200 -0.023 0.000 0.932 334 S CB -0.494 62.700 63.200 -0.009 0.000 0.777 334 S HN 0.734 nan 8.310 nan 0.000 0.508 335 L N -0.258 120.791 121.223 -0.290 0.000 4.244 335 L HA -0.338 4.002 4.340 0.000 0.000 0.053 335 L C 2.212 179.020 176.870 -0.103 0.000 3.875 335 L CA 1.560 56.138 54.840 -0.436 0.000 1.095 335 L CB -2.063 39.743 42.059 -0.422 0.000 3.276 335 L HN 0.448 nan 8.230 nan 0.000 0.889 336 G N -1.343 107.421 108.800 -0.059 0.000 2.484 336 G HA2 0.182 4.143 3.960 0.000 0.000 0.218 336 G HA3 0.182 4.143 3.960 0.000 0.000 0.218 336 G C 1.289 176.188 174.900 -0.001 0.000 1.130 336 G CA 1.060 46.159 45.100 -0.002 0.000 0.784 336 G HN 0.796 nan 8.290 nan 0.000 0.543 337 A N 0.577 123.391 122.820 -0.009 0.000 2.178 337 A HA 0.608 4.928 4.320 0.000 0.000 0.211 337 A C 2.572 180.126 177.584 -0.050 0.000 1.157 337 A CA 1.318 53.341 52.037 -0.023 0.000 0.780 337 A CB -0.253 18.738 19.000 -0.016 0.000 0.828 337 A HN 0.498 nan 8.150 nan 0.000 0.476 338 A N 0.101 122.909 122.820 -0.018 0.000 1.908 338 A HA 0.063 4.383 4.320 0.000 0.000 0.218 338 A C 2.346 179.878 177.584 -0.087 0.000 1.181 338 A CA 1.947 53.970 52.037 -0.022 0.000 0.627 338 A CB -1.300 17.737 19.000 0.061 0.000 0.818 338 A HN 0.671 nan 8.150 nan 0.000 0.445 339 G N -1.009 107.743 108.800 -0.081 0.000 2.421 339 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 339 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 339 G C 1.646 176.457 174.900 -0.147 0.000 1.171 339 G CA 1.296 46.326 45.100 -0.116 0.000 0.775 339 G HN 0.563 nan 8.290 nan 0.000 0.543 340 V N 0.014 119.841 119.914 -0.145 0.000 2.407 340 V HA -0.084 4.036 4.120 0.000 0.000 0.245 340 V C 2.716 178.652 176.094 -0.263 0.000 1.041 340 V CA 2.350 64.548 62.300 -0.171 0.000 1.040 340 V CB -0.205 31.540 31.823 -0.129 0.000 0.671 340 V HN 0.481 nan 8.190 nan 0.000 0.455 341 Q N -0.444 119.166 119.800 -0.317 0.000 2.124 341 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 341 Q C 2.146 177.544 176.000 -1.004 0.000 0.977 341 Q CA 2.205 57.649 55.803 -0.598 0.000 0.850 341 Q CB -0.076 28.385 28.738 -0.462 0.000 0.901 341 Q HN 0.719 nan 8.270 nan 0.000 0.429 342 E N 0.015 119.891 120.200 -0.539 0.000 2.216 342 E HA -0.059 4.292 4.350 0.000 0.000 0.192 342 E C 1.857 178.355 176.600 -0.170 0.000 0.988 342 E CA 0.580 56.810 56.400 -0.284 0.000 0.834 342 E CB 0.034 29.694 29.700 -0.067 0.000 0.772 342 E HN 0.316 nan 8.360 nan 0.000 0.479 343 A N 1.050 123.754 122.820 -0.193 0.000 1.933 343 A HA -0.167 4.153 4.320 0.000 0.000 0.218 343 A C 2.115 179.606 177.584 -0.154 0.000 1.175 343 A CA 1.010 52.963 52.037 -0.139 0.000 0.628 343 A CB -0.463 18.452 19.000 -0.143 0.000 0.814 343 A HN 0.143 nan 8.150 nan 0.000 0.444 344 I N -1.624 118.795 120.570 -0.252 0.000 2.202 344 I HA -0.234 3.936 4.170 0.000 0.000 0.242 344 I C 2.328 178.389 176.117 -0.093 0.000 1.091 344 I CA 1.136 62.298 61.300 -0.230 0.000 1.368 344 I CB -0.471 37.358 38.000 -0.285 0.000 1.058 344 I HN 0.370 nan 8.210 nan 0.000 0.410 345 Y N 1.060 121.332 120.300 -0.046 0.000 2.114 345 Y HA -0.253 4.298 4.550 0.000 0.000 0.282 345 Y C 2.958 178.824 175.900 -0.056 0.000 1.165 345 Y CA 1.117 59.197 58.100 -0.034 0.000 1.148 345 Y CB -1.518 36.929 38.460 -0.022 0.000 0.972 345 Y HN 0.126 nan 8.280 nan 0.000 0.504 346 S N -0.275 115.497 115.700 0.120 0.000 2.382 346 S HA -0.126 4.345 4.470 0.000 0.000 0.228 346 S C 2.001 176.613 174.600 0.021 0.000 1.027 346 S CA 1.018 59.269 58.200 0.085 0.000 0.991 346 S CB -0.475 62.803 63.200 0.130 0.000 0.823 346 S HN 0.178 nan 8.310 nan 0.000 0.469 347 L N 1.380 122.608 121.223 0.008 0.000 2.141 347 L HA 0.116 4.456 4.340 0.000 0.000 0.209 347 L C 2.007 178.935 176.870 0.097 0.000 1.094 347 L CA 1.295 56.144 54.840 0.015 0.000 0.763 347 L CB -1.130 40.872 42.059 -0.095 0.000 0.908 347 L HN 0.314 nan 8.230 nan 0.000 0.437 348 L N -1.908 119.384 121.223 0.115 0.000 2.109 348 L HA -0.194 4.147 4.340 0.000 0.000 0.207 348 L C 2.458 179.496 176.870 0.281 0.000 1.086 348 L CA 0.970 55.982 54.840 0.287 0.000 0.760 348 L CB -0.327 41.877 42.059 0.242 0.000 0.910 348 L HN 0.250 nan 8.230 nan 0.000 0.437 349 M N -0.843 118.703 119.600 -0.090 0.000 2.175 349 M HA -0.225 4.256 4.480 0.000 0.000 0.264 349 M C 2.299 178.495 176.300 -0.173 0.000 1.063 349 M CA 1.623 56.616 55.300 -0.511 0.000 1.119 349 M CB -0.214 31.879 32.600 -0.846 0.000 1.377 349 M HN 0.261 nan 8.290 nan 0.000 0.415 350 L N -0.056 121.140 121.223 -0.044 0.000 2.027 350 L HA -0.217 4.124 4.340 0.000 0.000 0.206 350 L C 2.436 179.345 176.870 0.066 0.000 1.074 350 L CA 1.606 56.456 54.840 0.017 0.000 0.745 350 L CB -0.279 41.808 42.059 0.045 0.000 0.898 350 L HN 0.270 nan 8.230 nan 0.000 0.433 351 E N -0.714 119.564 120.200 0.129 0.000 2.106 351 E HA -0.215 4.135 4.350 0.000 0.000 0.192 351 E C 1.785 178.332 176.600 -0.089 0.000 0.984 351 E CA 1.368 57.803 56.400 0.057 0.000 0.806 351 E CB 0.070 29.872 29.700 0.169 0.000 0.750 351 E HN 0.510 nan 8.360 nan 0.000 0.458 352 H N -1.542 117.645 119.070 0.195 0.000 2.586 352 H HA 0.272 4.828 4.556 0.000 0.000 0.273 352 H C 0.523 176.006 175.328 0.259 0.000 0.997 352 H CA 0.399 56.585 56.048 0.230 0.000 1.177 352 H CB 0.729 30.667 29.762 0.293 0.000 1.471 352 H HN 0.268 nan 8.280 nan 0.000 0.538 353 G N 2.100 111.052 108.800 0.253 0.000 2.359 353 G HA2 -0.259 3.701 3.960 0.000 0.000 0.298 353 G HA3 -0.259 3.701 3.960 0.000 0.000 0.298 353 G C -0.201 174.848 174.900 0.247 0.000 1.030 353 G CA 0.802 46.002 45.100 0.166 0.000 1.149 353 G HN 0.539 nan 8.290 nan 0.000 0.512 354 F N -1.876 118.059 119.950 -0.024 0.000 2.741 354 F HA 0.820 5.347 4.527 0.000 0.000 0.313 354 F C -0.866 174.842 175.800 -0.154 0.000 1.153 354 F CA -2.216 55.746 58.000 -0.063 0.000 0.931 354 F CB 1.151 40.125 39.000 -0.043 0.000 1.335 354 F HN 0.049 nan 8.300 nan 0.000 0.460 355 I N 2.570 123.002 120.570 -0.230 0.000 2.389 355 I HA 0.629 4.800 4.170 0.000 0.000 0.288 355 I C 0.134 176.162 176.117 -0.149 0.000 0.999 355 I CA -1.039 59.989 61.300 -0.454 0.000 1.129 355 I CB 1.686 39.534 38.000 -0.254 0.000 1.288 355 I HN 0.948 nan 8.210 nan 0.000 0.444 356 A N 8.632 131.285 122.820 -0.277 0.000 2.445 356 A HA 0.535 4.855 4.320 0.000 0.000 0.242 356 A C -2.402 175.199 177.584 0.029 0.000 1.075 356 A CA -0.969 51.089 52.037 0.035 0.000 0.777 356 A CB -0.368 18.625 19.000 -0.011 0.000 1.013 356 A HN 0.420 nan 8.150 nan 0.000 0.493 357 P HA 0.189 nan 4.420 nan 0.000 0.282 357 P C -0.420 176.909 177.300 0.048 0.000 1.249 357 P CA -0.363 62.766 63.100 0.049 0.000 0.806 357 P CB 1.245 32.967 31.700 0.037 0.000 0.984 358 S N 2.513 118.257 115.700 0.072 0.000 2.485 358 S HA 0.336 4.807 4.470 0.000 0.000 0.312 358 S C 0.637 175.270 174.600 0.055 0.000 1.102 358 S CA -0.712 57.537 58.200 0.082 0.000 1.066 358 S CB -1.589 61.706 63.200 0.158 0.000 1.102 358 S HN 0.331 nan 8.310 nan 0.000 0.519 359 I N 2.051 122.633 120.570 0.020 0.000 3.110 359 I HA 0.503 4.673 4.170 0.000 0.000 0.314 359 I C 0.444 176.560 176.117 -0.003 0.000 1.020 359 I CA -0.626 60.677 61.300 0.006 0.000 1.169 359 I CB 0.331 38.325 38.000 -0.010 0.000 1.437 359 I HN 0.481 nan 8.210 nan 0.000 0.595 360 N N 1.083 119.777 118.700 -0.010 0.000 2.741 360 N HA -0.179 4.561 4.740 0.000 0.000 0.250 360 N C -0.601 174.906 175.510 -0.005 0.000 1.115 360 N CA 0.956 53.989 53.050 -0.027 0.000 0.724 360 N CB -1.552 36.892 38.487 -0.072 0.000 1.090 360 N HN 0.617 nan 8.380 nan 0.000 0.558 361 I N 1.088 121.674 120.570 0.027 0.000 2.256 361 I HA 0.046 4.217 4.170 0.000 0.000 0.294 361 I C 1.301 177.448 176.117 0.050 0.000 1.127 361 I CA -0.024 61.308 61.300 0.054 0.000 1.247 361 I CB 0.393 38.442 38.000 0.082 0.000 1.460 361 I HN 0.019 nan 8.210 nan 0.000 0.511 362 E N 3.582 123.816 120.200 0.057 0.000 2.318 362 E HA 0.022 4.372 4.350 0.000 0.000 0.193 362 E C 0.413 177.062 176.600 0.082 0.000 0.998 362 E CA 0.465 56.902 56.400 0.062 0.000 0.859 362 E CB 0.517 30.254 29.700 0.061 0.000 0.812 362 E HN 0.511 nan 8.360 nan 0.000 0.492 363 E N 1.079 121.340 120.200 0.102 0.000 2.448 363 E HA 0.125 4.476 4.350 0.000 0.000 0.288 363 E C -1.170 175.473 176.600 0.072 0.000 0.936 363 E CA -0.255 56.203 56.400 0.097 0.000 0.809 363 E CB 0.781 30.573 29.700 0.153 0.000 1.408 363 E HN 0.009 nan 8.360 nan 0.000 0.393 364 L N 3.598 124.854 121.223 0.055 0.000 2.540 364 L HA 0.063 4.403 4.340 0.000 0.000 0.276 364 L C 0.206 177.096 176.870 0.034 0.000 1.212 364 L CA 0.627 55.496 54.840 0.049 0.000 0.893 364 L CB 0.374 42.449 42.059 0.026 0.000 1.138 364 L HN 0.719 nan 8.230 nan 0.000 0.491 365 D N 2.513 122.940 120.400 0.047 0.000 2.488 365 D HA -0.102 4.538 4.640 0.000 0.000 0.238 365 D C 1.423 177.731 176.300 0.013 0.000 1.138 365 D CA 0.319 54.336 54.000 0.029 0.000 0.873 365 D CB 0.846 41.685 40.800 0.066 0.000 1.183 365 D HN 0.626 nan 8.370 nan 0.000 0.458 366 E N 2.238 122.441 120.200 0.005 0.000 2.209 366 E HA -0.312 4.038 4.350 0.000 0.000 0.196 366 E C 0.873 177.474 176.600 0.002 0.000 0.993 366 E CA 1.088 57.490 56.400 0.003 0.000 0.819 366 E CB -0.151 29.551 29.700 0.003 0.000 0.745 366 E HN 0.658 nan 8.360 nan 0.000 0.477 367 Q N -0.134 119.670 119.800 0.007 0.000 2.403 367 Q HA 0.191 4.531 4.340 0.000 0.000 0.203 367 Q C 1.403 177.396 176.000 -0.011 0.000 0.932 367 Q CA 0.523 56.330 55.803 0.007 0.000 0.945 367 Q CB 0.632 29.384 28.738 0.023 0.000 1.045 367 Q HN 0.404 nan 8.270 nan 0.000 0.511 368 A N 0.659 123.460 122.820 -0.031 0.000 2.308 368 A HA 0.427 4.748 4.320 0.000 0.000 0.217 368 A C 0.939 178.473 177.584 -0.082 0.000 1.216 368 A CA -0.068 51.914 52.037 -0.092 0.000 0.864 368 A CB 0.137 19.050 19.000 -0.146 0.000 0.902 368 A HN 0.262 nan 8.150 nan 0.000 0.499 369 A N -0.887 121.907 122.820 -0.045 0.000 2.531 369 A HA 0.437 4.758 4.320 0.000 0.000 0.236 369 A C 1.612 179.174 177.584 -0.037 0.000 1.062 369 A CA 0.674 52.691 52.037 -0.034 0.000 0.760 369 A CB -0.520 18.469 19.000 -0.018 0.000 0.995 369 A HN 1.934 nan 8.150 nan 0.000 0.501 370 G N 0.359 109.138 108.800 -0.034 0.000 2.159 370 G HA2 -0.192 3.769 3.960 0.000 0.000 0.256 370 G HA3 -0.192 3.769 3.960 0.000 0.000 0.256 370 G C -0.051 174.824 174.900 -0.042 0.000 0.977 370 G CA 0.566 45.648 45.100 -0.030 0.000 0.652 370 G HN 0.838 nan 8.290 nan 0.000 0.531 371 L N -0.391 120.793 121.223 -0.065 0.000 2.322 371 L HA 0.472 4.813 4.340 0.000 0.000 0.269 371 L C 0.729 177.545 176.870 -0.089 0.000 1.012 371 L CA -0.905 53.883 54.840 -0.087 0.000 0.815 371 L CB 1.678 43.664 42.059 -0.121 0.000 1.295 371 L HN 0.172 nan 8.230 nan 0.000 0.438 372 N N 1.658 120.302 118.700 -0.093 0.000 3.034 372 N HA 0.271 5.011 4.740 0.000 0.000 0.265 372 N C -0.972 174.496 175.510 -0.070 0.000 1.166 372 N CA -0.531 52.477 53.050 -0.070 0.000 1.081 372 N CB 0.144 38.594 38.487 -0.061 0.000 1.378 372 N HN 0.379 nan 8.380 nan 0.000 0.520 373 I N 2.710 123.232 120.570 -0.079 0.000 2.347 373 I HA 0.046 4.216 4.170 0.000 0.000 0.294 373 I C 0.159 176.277 176.117 0.001 0.000 1.090 373 I CA -0.292 60.971 61.300 -0.062 0.000 1.314 373 I CB 1.112 39.035 38.000 -0.127 0.000 1.423 373 I HN 0.064 nan 8.210 nan 0.000 0.503 374 V N 6.401 126.339 119.914 0.039 0.000 2.439 374 V HA 0.082 4.202 4.120 0.000 0.000 0.271 374 V C 1.268 177.398 176.094 0.060 0.000 1.040 374 V CA 0.407 62.739 62.300 0.052 0.000 1.002 374 V CB 0.698 32.565 31.823 0.073 0.000 1.000 374 V HN 0.949 nan 8.190 nan 0.000 0.477 375 T N 0.654 115.235 114.554 0.045 0.000 3.023 375 T HA 0.238 4.588 4.350 0.000 0.000 0.253 375 T C 0.277 174.998 174.700 0.035 0.000 1.038 375 T CA -0.264 61.863 62.100 0.045 0.000 0.962 375 T CB 0.179 69.070 68.868 0.040 0.000 1.018 375 T HN 0.708 nan 8.240 nan 0.000 0.521 376 E N 1.207 121.427 120.200 0.034 0.000 2.317 376 E HA 0.332 4.682 4.350 0.000 0.000 0.270 376 E C -1.299 175.325 176.600 0.041 0.000 0.885 376 E CA -0.944 55.474 56.400 0.030 0.000 0.760 376 E CB 1.127 30.840 29.700 0.021 0.000 1.227 376 E HN -0.050 nan 8.360 nan 0.000 0.434 377 T N 2.282 116.863 114.554 0.045 0.000 2.792 377 T HA 0.124 4.474 4.350 0.000 0.000 0.286 377 T C 0.175 174.918 174.700 0.072 0.000 0.970 377 T CA 0.577 62.725 62.100 0.079 0.000 1.187 377 T CB -0.264 68.632 68.868 0.047 0.000 0.915 377 T HN 0.545 nan 8.240 nan 0.000 0.529 378 T N 1.644 116.255 114.554 0.095 0.000 2.840 378 T HA 0.303 4.653 4.350 0.000 0.000 0.287 378 T C -0.752 174.009 174.700 0.101 0.000 0.991 378 T CA -1.191 60.952 62.100 0.071 0.000 0.964 378 T CB 0.960 69.853 68.868 0.041 0.000 0.954 378 T HN 0.323 nan 8.240 nan 0.000 0.438 379 D N 3.513 123.967 120.400 0.090 0.000 2.417 379 D HA 0.320 4.960 4.640 0.000 0.000 0.250 379 D C 0.223 176.562 176.300 0.066 0.000 1.166 379 D CA 0.273 54.335 54.000 0.104 0.000 0.881 379 D CB 0.846 41.687 40.800 0.068 0.000 1.164 379 D HN 0.580 nan 8.370 nan 0.000 0.467 380 R N 1.171 121.709 120.500 0.064 0.000 2.643 380 R HA 0.108 4.449 4.340 0.000 0.000 0.269 380 R C -0.964 175.355 176.300 0.031 0.000 1.037 380 R CA -0.648 55.472 56.100 0.033 0.000 0.894 380 R CB 1.752 32.060 30.300 0.013 0.000 1.238 380 R HN 0.314 nan 8.270 nan 0.000 0.459 381 E N 5.626 125.841 120.200 0.025 0.000 1.865 381 E HA 0.109 4.460 4.350 0.000 0.000 0.269 381 E C -0.711 175.898 176.600 0.015 0.000 1.177 381 E CA -0.162 56.251 56.400 0.022 0.000 0.932 381 E CB 0.269 29.981 29.700 0.019 0.000 1.066 381 E HN 0.388 nan 8.360 nan 0.000 0.405 382 L N 3.336 124.565 121.223 0.010 0.000 2.395 382 L HA 0.189 4.529 4.340 0.000 0.000 0.269 382 L C 1.173 178.054 176.870 0.018 0.000 1.133 382 L CA -0.277 54.569 54.840 0.010 0.000 0.812 382 L CB 1.332 43.385 42.059 -0.011 0.000 1.125 382 L HN 0.471 nan 8.230 nan 0.000 0.452 383 T N -1.173 113.397 114.554 0.025 0.000 3.058 383 T HA 0.075 4.426 4.350 0.000 0.000 0.247 383 T C 0.333 175.053 174.700 0.033 0.000 0.987 383 T CA 0.329 62.444 62.100 0.025 0.000 1.062 383 T CB 0.573 69.454 68.868 0.021 0.000 1.048 383 T HN 0.605 nan 8.240 nan 0.000 0.468 384 T N 3.123 117.703 114.554 0.044 0.000 2.890 384 T HA 0.650 5.001 4.350 0.000 0.000 0.295 384 T C -0.628 174.115 174.700 0.072 0.000 0.993 384 T CA -0.733 61.398 62.100 0.053 0.000 0.979 384 T CB 1.863 70.762 68.868 0.052 0.000 0.967 384 T HN 0.233 nan 8.240 nan 0.000 0.441 385 V N 1.363 121.325 119.914 0.079 0.000 2.815 385 V HA 0.869 4.989 4.120 0.000 0.000 0.314 385 V C -0.513 175.621 176.094 0.066 0.000 1.064 385 V CA -1.233 61.132 62.300 0.108 0.000 0.952 385 V CB 2.046 33.975 31.823 0.177 0.000 1.020 385 V HN 0.973 nan 8.190 nan 0.000 0.439 386 M N 3.277 122.892 119.600 0.025 0.000 2.395 386 M HA 0.696 5.176 4.480 0.000 0.000 0.307 386 M C -0.961 175.310 176.300 -0.050 0.000 1.091 386 M CA -0.195 55.109 55.300 0.007 0.000 0.919 386 M CB 2.094 34.724 32.600 0.049 0.000 1.662 386 M HN 0.913 nan 8.290 nan 0.000 0.440 387 S N 3.214 118.890 115.700 -0.039 0.000 2.532 387 S HA 0.608 5.079 4.470 0.000 0.000 0.299 387 S C -1.248 173.274 174.600 -0.130 0.000 1.105 387 S CA -0.741 57.412 58.200 -0.079 0.000 1.018 387 S CB 0.999 64.162 63.200 -0.062 0.000 1.021 387 S HN 0.829 nan 8.310 nan 0.000 0.483 388 N N 1.996 120.571 118.700 -0.208 0.000 2.399 388 N HA 0.524 5.264 4.740 0.000 0.000 0.295 388 N C -1.426 173.711 175.510 -0.622 0.000 1.048 388 N CA -0.362 52.407 53.050 -0.469 0.000 0.886 388 N CB 1.849 40.031 38.487 -0.509 0.000 1.185 388 N HN 0.428 nan 8.380 nan 0.000 0.487 389 S N 1.926 117.126 115.700 -0.834 0.000 2.779 389 S HA 0.520 4.991 4.470 0.000 0.000 0.293 389 S C -1.235 172.884 174.600 -0.801 0.000 1.150 389 S CA -0.607 57.196 58.200 -0.663 0.000 1.057 389 S CB 0.161 63.165 63.200 -0.327 0.000 1.021 389 S HN 0.277 nan 8.310 nan 0.000 0.485 390 F N 1.521 121.004 119.950 -0.778 0.000 2.449 390 F HA 0.749 5.276 4.527 0.001 0.000 0.342 390 F C 0.797 176.317 175.800 -0.466 0.000 1.127 390 F CA -0.929 56.743 58.000 -0.547 0.000 0.975 390 F CB 1.524 40.267 39.000 -0.427 0.000 1.146 390 F HN 0.612 nan 8.300 nan 0.000 0.444 391 G N 1.529 110.359 108.800 0.049 0.000 2.568 391 G HA2 0.588 4.548 3.960 0.000 0.000 0.313 391 G HA3 0.588 4.548 3.960 0.000 0.000 0.313 391 G C -1.057 173.998 174.900 0.258 0.000 1.227 391 G CA -0.700 44.451 45.100 0.085 0.000 0.979 391 G HN 0.204 nan 8.290 nan 0.000 0.486 392 F N 0.270 120.321 119.950 0.167 0.000 2.628 392 F HA 0.342 4.869 4.527 0.000 0.000 0.362 392 F C 1.700 177.566 175.800 0.109 0.000 1.148 392 F CA 0.923 59.011 58.000 0.147 0.000 1.352 392 F CB 0.460 39.559 39.000 0.165 0.000 1.081 392 F HN 0.992 nan 8.300 nan 0.000 0.605 393 G N 0.735 109.698 108.800 0.271 0.000 2.141 393 G HA2 0.047 4.007 3.960 0.000 0.000 0.242 393 G HA3 0.047 4.007 3.960 0.000 0.000 0.242 393 G C 0.896 175.870 174.900 0.124 0.000 0.982 393 G CA 0.374 45.566 45.100 0.154 0.000 0.662 393 G HN 1.937 nan 8.290 nan 0.000 0.527 394 G N -1.209 107.677 108.800 0.143 0.000 2.221 394 G HA2 0.067 4.027 3.960 0.000 0.000 0.265 394 G HA3 0.067 4.027 3.960 0.000 0.000 0.265 394 G C 0.393 175.357 174.900 0.105 0.000 1.041 394 G CA 1.381 46.541 45.100 0.101 0.000 0.807 394 G HN 2.006 nan 8.290 nan 0.000 0.502 395 T N 0.424 115.069 114.554 0.152 0.000 2.767 395 T HA 0.555 4.905 4.350 0.000 0.000 0.288 395 T C -0.052 174.799 174.700 0.251 0.000 0.963 395 T CA -0.593 61.619 62.100 0.187 0.000 1.019 395 T CB 0.273 69.260 68.868 0.198 0.000 0.923 395 T HN 0.288 nan 8.240 nan 0.000 0.468 396 N N 3.421 122.284 118.700 0.273 0.000 2.372 396 N HA 0.645 5.385 4.740 0.000 0.000 0.285 396 N C -1.107 174.533 175.510 0.217 0.000 1.008 396 N CA -0.539 52.708 53.050 0.329 0.000 0.880 396 N CB 2.002 40.657 38.487 0.282 0.000 1.239 396 N HN 0.736 nan 8.380 nan 0.000 0.484 397 A N 1.163 123.982 122.820 -0.002 0.000 2.386 397 A HA 0.808 5.128 4.320 0.000 0.000 0.311 397 A C -0.575 176.947 177.584 -0.104 0.000 1.068 397 A CA -0.473 51.469 52.037 -0.159 0.000 0.743 397 A CB 1.214 19.864 19.000 -0.583 0.000 1.258 397 A HN 0.447 nan 8.150 nan 0.000 0.429 398 T N 2.286 116.848 114.554 0.013 0.000 2.921 398 T HA 0.563 4.913 4.350 0.000 0.000 0.297 398 T C -0.920 173.830 174.700 0.084 0.000 1.013 398 T CA -0.205 61.902 62.100 0.012 0.000 0.990 398 T CB 0.823 69.728 68.868 0.061 0.000 1.023 398 T HN 0.491 nan 8.240 nan 0.000 0.447 399 L N 2.830 124.072 121.223 0.031 0.000 2.341 399 L HA 0.754 5.094 4.340 0.000 0.000 0.278 399 L C -0.697 176.196 176.870 0.038 0.000 1.005 399 L CA -1.125 53.742 54.840 0.046 0.000 0.818 399 L CB 1.941 43.991 42.059 -0.015 0.000 1.259 399 L HN 0.328 nan 8.230 nan 0.000 0.418 400 V N 4.278 124.226 119.914 0.057 0.000 2.409 400 V HA 0.504 4.624 4.120 0.000 0.000 0.291 400 V C -0.084 176.035 176.094 0.042 0.000 1.020 400 V CA -0.307 62.025 62.300 0.053 0.000 0.848 400 V CB 1.717 33.580 31.823 0.067 0.000 0.990 400 V HN 0.714 nan 8.190 nan 0.000 0.430 401 M N 5.458 125.080 119.600 0.036 0.000 2.321 401 M HA 0.653 5.134 4.480 0.000 0.000 0.315 401 M C -0.519 175.802 176.300 0.035 0.000 1.052 401 M CA -0.360 54.957 55.300 0.028 0.000 0.936 401 M CB 2.434 35.045 32.600 0.018 0.000 1.639 401 M HN 0.547 nan 8.290 nan 0.000 0.433 402 R N 1.612 122.129 120.500 0.028 0.000 2.673 402 R HA 0.470 4.810 4.340 0.000 0.000 0.281 402 R C -1.115 175.195 176.300 0.017 0.000 0.991 402 R CA -0.813 55.303 56.100 0.026 0.000 0.896 402 R CB 2.011 32.327 30.300 0.026 0.000 1.201 402 R HN 0.647 nan 8.270 nan 0.000 0.457 403 K N 2.820 123.229 120.400 0.014 0.000 2.485 403 K HA 0.044 4.364 4.320 0.000 0.000 0.277 403 K C 0.217 176.813 176.600 -0.006 0.000 0.990 403 K CA 0.151 56.438 56.287 0.000 0.000 0.994 403 K CB 0.506 33.006 32.500 0.001 0.000 0.906 403 K HN 0.407 nan 8.250 nan 0.000 0.488 404 L N 0.000 121.211 121.223 -0.020 0.000 2.949 404 L HA 0.000 4.340 4.340 0.000 0.000 0.249 404 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 404 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502