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 2vb8_1_C 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 MRKLKD 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 K N 1.800 122.207 120.400 0.011 0.000 2.295 2 K HA 0.650 4.970 4.320 -0.000 0.000 0.270 2 K C -0.431 176.172 176.600 0.005 0.000 1.011 2 K CA -0.241 56.049 56.287 0.006 0.000 0.953 2 K CB 0.581 33.081 32.500 0.001 0.000 0.956 2 K HN 0.731 nan 8.250 nan 0.000 0.477 3 R N 0.408 120.908 120.500 0.001 0.000 2.540 3 R HA 0.547 4.886 4.340 -0.000 0.000 0.287 3 R C -0.477 175.816 176.300 -0.012 0.000 0.980 3 R CA -0.666 55.433 56.100 -0.002 0.000 0.966 3 R CB 1.633 31.931 30.300 -0.002 0.000 1.106 3 R HN 0.648 nan 8.270 nan 0.000 0.480 4 A N 2.299 125.109 122.820 -0.017 0.000 2.318 4 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 4 A C -0.437 177.126 177.584 -0.035 0.000 1.159 4 A CA -0.686 51.330 52.037 -0.035 0.000 0.799 4 A CB 1.094 20.066 19.000 -0.047 0.000 1.194 4 A HN 0.528 nan 8.150 nan 0.000 0.479 5 V N 0.237 120.127 119.914 -0.041 0.000 2.960 5 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 5 V C -0.616 175.456 176.094 -0.037 0.000 1.087 5 V CA -1.098 61.181 62.300 -0.034 0.000 0.982 5 V CB 1.728 33.531 31.823 -0.033 0.000 1.039 5 V HN 0.611 nan 8.190 nan 0.000 0.437 6 I N 3.204 123.769 120.570 -0.008 0.000 2.321 6 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 6 I C 1.099 177.291 176.117 0.124 0.000 0.998 6 I CA 0.182 61.494 61.300 0.019 0.000 1.227 6 I CB 1.163 39.165 38.000 0.003 0.000 1.368 6 I HN 1.048 nan 8.210 nan 0.000 0.466 7 T N 1.095 115.710 114.554 0.101 0.000 3.091 7 T HA 0.498 4.848 4.350 -0.000 0.000 0.277 7 T C 0.486 175.338 174.700 0.253 0.000 0.996 7 T CA -0.293 61.891 62.100 0.140 0.000 0.897 7 T CB 0.468 69.358 68.868 0.036 0.000 1.109 7 T HN 0.764 nan 8.240 nan 0.000 0.534 8 G N 1.369 110.320 108.800 0.253 0.000 2.667 8 G HA2 0.562 4.522 3.960 -0.000 0.000 0.294 8 G HA3 0.562 4.522 3.960 -0.000 0.000 0.294 8 G C -1.988 172.944 174.900 0.054 0.000 1.467 8 G CA -0.925 44.320 45.100 0.242 0.000 0.852 8 G HN 0.637 nan 8.290 nan 0.000 0.521 9 L N -1.135 120.092 121.223 0.007 0.000 2.409 9 L HA 1.078 5.417 4.340 -0.000 0.000 0.255 9 L C 0.004 176.841 176.870 -0.055 0.000 1.027 9 L CA -0.931 53.846 54.840 -0.106 0.000 0.834 9 L CB 1.918 43.814 42.059 -0.272 0.000 1.426 9 L HN 1.265 nan 8.230 nan 0.000 0.411 10 G N 0.480 109.237 108.800 -0.072 0.000 2.746 10 G HA2 0.740 4.700 3.960 -0.000 0.000 0.297 10 G HA3 0.740 4.700 3.960 -0.000 0.000 0.297 10 G C -2.127 172.740 174.900 -0.055 0.000 1.426 10 G CA -0.584 44.486 45.100 -0.050 0.000 0.989 10 G HN 0.982 nan 8.290 nan 0.000 0.520 11 I N 0.886 121.438 120.570 -0.031 0.000 2.775 11 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 11 I C -1.489 174.617 176.117 -0.018 0.000 1.287 11 I CA -0.919 60.360 61.300 -0.034 0.000 1.029 11 I CB 2.317 40.296 38.000 -0.034 0.000 1.282 11 I HN 0.351 nan 8.210 nan 0.000 0.426 12 V N 6.410 126.299 119.914 -0.042 0.000 2.409 12 V HA 0.642 4.762 4.120 -0.000 0.000 0.290 12 V C -0.307 175.695 176.094 -0.152 0.000 1.017 12 V CA -0.247 62.004 62.300 -0.081 0.000 0.841 12 V CB 1.348 33.125 31.823 -0.077 0.000 1.003 12 V HN 0.807 nan 8.190 nan 0.000 0.426 13 S N 2.212 117.848 115.700 -0.107 0.000 2.651 13 S HA 0.436 4.906 4.470 -0.000 0.000 0.279 13 S C 1.062 175.607 174.600 -0.092 0.000 1.148 13 S CA 0.076 58.227 58.200 -0.082 0.000 0.837 13 S CB 1.822 65.061 63.200 0.064 0.000 1.138 13 S HN 0.938 nan 8.310 nan 0.000 0.478 14 S N 0.541 116.194 115.700 -0.080 0.000 2.465 14 S HA -0.114 4.356 4.470 -0.000 0.000 0.241 14 S C 1.391 175.966 174.600 -0.043 0.000 1.000 14 S CA 1.205 59.361 58.200 -0.073 0.000 0.964 14 S CB -1.162 62.008 63.200 -0.051 0.000 0.763 14 S HN 1.104 nan 8.310 nan 0.000 0.512 15 I N -2.838 117.714 120.570 -0.031 0.000 3.974 15 I HA 0.689 4.859 4.170 -0.000 0.000 0.334 15 I C 0.559 176.660 176.117 -0.028 0.000 1.437 15 I CA -0.359 60.916 61.300 -0.042 0.000 1.113 15 I CB 0.375 38.319 38.000 -0.093 0.000 1.063 15 I HN 0.296 nan 8.210 nan 0.000 0.400 16 G N 1.060 109.850 108.800 -0.016 0.000 2.368 16 G HA2 0.023 3.983 3.960 -0.000 0.000 0.303 16 G HA3 0.023 3.983 3.960 -0.000 0.000 0.303 16 G C -0.921 173.975 174.900 -0.007 0.000 1.590 16 G CA -0.650 44.445 45.100 -0.009 0.000 0.938 16 G HN -0.010 nan 8.290 nan 0.000 0.675 17 N N 0.109 118.806 118.700 -0.006 0.000 2.270 17 N HA 0.129 4.869 4.740 -0.000 0.000 0.198 17 N C 0.378 175.894 175.510 0.010 0.000 1.117 17 N CA 0.595 53.644 53.050 -0.003 0.000 0.845 17 N CB 0.363 38.851 38.487 0.002 0.000 0.980 17 N HN 0.834 nan 8.380 nan 0.000 0.486 18 N N -1.582 117.126 118.700 0.014 0.000 3.116 18 N HA -0.012 4.728 4.740 -0.000 0.000 0.244 18 N C 0.334 175.861 175.510 0.029 0.000 1.485 18 N CA -0.646 52.416 53.050 0.020 0.000 0.884 18 N CB 0.461 38.960 38.487 0.020 0.000 1.415 18 N HN -0.142 nan 8.380 nan 0.000 0.524 19 Q N -1.332 118.491 119.800 0.037 0.000 2.291 19 Q HA -0.051 4.289 4.340 -0.000 0.000 0.205 19 Q C 0.727 176.752 176.000 0.041 0.000 0.970 19 Q CA 1.320 57.157 55.803 0.056 0.000 0.876 19 Q CB -0.195 28.588 28.738 0.075 0.000 0.935 19 Q HN 0.607 nan 8.270 nan 0.000 0.455 20 Q N 1.309 121.121 119.800 0.020 0.000 2.049 20 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 20 Q C 1.718 177.700 176.000 -0.030 0.000 0.971 20 Q CA 1.853 57.647 55.803 -0.016 0.000 0.833 20 Q CB 0.097 28.826 28.738 -0.014 0.000 0.896 20 Q HN 0.563 nan 8.270 nan 0.000 0.434 21 E N -0.522 119.669 120.200 -0.014 0.000 2.077 21 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 21 E C 1.947 178.533 176.600 -0.024 0.000 0.989 21 E CA 1.352 57.739 56.400 -0.021 0.000 0.800 21 E CB -0.044 29.649 29.700 -0.011 0.000 0.746 21 E HN 0.114 nan 8.360 nan 0.000 0.452 22 V N 1.495 121.412 119.914 0.004 0.000 2.343 22 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 22 V C 2.315 178.407 176.094 -0.003 0.000 1.051 22 V CA 1.440 63.752 62.300 0.018 0.000 1.036 22 V CB -0.405 31.488 31.823 0.115 0.000 0.654 22 V HN 0.230 nan 8.190 nan 0.000 0.451 23 L N 1.064 122.285 121.223 -0.003 0.000 2.012 23 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 23 L C 2.437 179.222 176.870 -0.142 0.000 1.073 23 L CA 2.572 57.383 54.840 -0.048 0.000 0.748 23 L CB -0.972 40.994 42.059 -0.154 0.000 0.891 23 L HN 0.218 nan 8.230 nan 0.000 0.431 24 A N -1.423 121.318 122.820 -0.133 0.000 1.902 24 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 24 A C 2.383 179.893 177.584 -0.123 0.000 1.181 24 A CA 2.015 53.966 52.037 -0.144 0.000 0.623 24 A CB -1.046 17.891 19.000 -0.105 0.000 0.818 24 A HN 0.553 nan 8.150 nan 0.000 0.443 25 S N -0.065 115.579 115.700 -0.092 0.000 2.359 25 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 25 S C 1.851 176.394 174.600 -0.095 0.000 1.035 25 S CA 1.527 59.674 58.200 -0.088 0.000 1.018 25 S CB -0.513 62.635 63.200 -0.087 0.000 0.876 25 S HN 0.503 nan 8.310 nan 0.000 0.448 26 L N 0.841 122.012 121.223 -0.087 0.000 2.012 26 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 26 L C 2.737 179.612 176.870 0.008 0.000 1.073 26 L CA 1.398 56.228 54.840 -0.017 0.000 0.748 26 L CB -0.438 41.700 42.059 0.132 0.000 0.891 26 L HN 0.221 nan 8.230 nan 0.000 0.431 27 R N -0.104 120.294 120.500 -0.169 0.000 2.115 27 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 27 R C 1.836 178.047 176.300 -0.149 0.000 1.111 27 R CA 1.120 57.039 56.100 -0.302 0.000 0.976 27 R CB -0.087 29.901 30.300 -0.519 0.000 0.870 27 R HN 0.466 nan 8.270 nan 0.000 0.445 28 E N -0.727 119.403 120.200 -0.116 0.000 2.489 28 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 28 E C 0.580 177.149 176.600 -0.051 0.000 1.057 28 E CA 0.270 56.622 56.400 -0.080 0.000 0.866 28 E CB 0.619 30.273 29.700 -0.077 0.000 0.916 28 E HN 0.449 nan 8.360 nan 0.000 0.500 29 G N 2.881 111.655 108.800 -0.044 0.000 2.249 29 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.273 29 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.273 29 G C 0.079 174.956 174.900 -0.038 0.000 1.036 29 G CA 0.531 45.611 45.100 -0.033 0.000 0.824 29 G HN 0.231 nan 8.290 nan 0.000 0.504 30 R N 0.223 120.693 120.500 -0.050 0.000 2.308 30 R HA 0.506 4.846 4.340 -0.000 0.000 0.305 30 R C 0.705 176.980 176.300 -0.041 0.000 1.053 30 R CA 0.180 56.255 56.100 -0.041 0.000 0.957 30 R CB 0.598 30.871 30.300 -0.045 0.000 1.022 30 R HN 0.235 nan 8.270 nan 0.000 0.461 31 S N 2.033 117.719 115.700 -0.023 0.000 2.565 31 S HA 0.223 4.693 4.470 -0.000 0.000 0.276 31 S C 0.930 175.528 174.600 -0.003 0.000 1.326 31 S CA -0.233 57.959 58.200 -0.013 0.000 1.045 31 S CB 1.172 64.375 63.200 0.006 0.000 0.918 31 S HN 0.797 nan 8.310 nan 0.000 0.505 32 G N 4.016 112.814 108.800 -0.002 0.000 3.284 32 G HA2 0.231 4.191 3.960 -0.000 0.000 0.236 32 G HA3 0.231 4.191 3.960 -0.000 0.000 0.236 32 G C 0.089 175.019 174.900 0.050 0.000 1.158 32 G CA -0.211 44.895 45.100 0.009 0.000 0.774 32 G HN 0.593 nan 8.290 nan 0.000 0.545 33 I N 2.301 122.915 120.570 0.073 0.000 2.385 33 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 33 I C 0.518 176.735 176.117 0.165 0.000 0.988 33 I CA -0.643 60.736 61.300 0.130 0.000 1.265 33 I CB 0.713 38.782 38.000 0.115 0.000 1.388 33 I HN 0.048 nan 8.210 nan 0.000 0.480 34 T N 2.433 117.141 114.554 0.257 0.000 2.901 34 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 34 T C -0.475 174.379 174.700 0.257 0.000 1.084 34 T CA -0.732 61.530 62.100 0.270 0.000 1.008 34 T CB 1.769 70.816 68.868 0.297 0.000 1.170 34 T HN 0.231 nan 8.240 nan 0.000 0.509 35 F N 1.832 121.833 119.950 0.085 0.000 2.529 35 F HA 0.499 5.026 4.527 -0.000 0.000 0.365 35 F C 0.537 176.259 175.800 -0.131 0.000 1.102 35 F CA 0.024 58.019 58.000 -0.008 0.000 1.271 35 F CB 0.754 39.759 39.000 0.008 0.000 1.120 35 F HN 0.685 nan 8.300 nan 0.000 0.579 36 S N 4.997 119.892 115.700 -1.341 0.000 2.594 36 S HA 0.182 4.652 4.470 -0.000 0.000 0.322 36 S C 0.580 174.344 174.600 -1.393 0.000 1.085 36 S CA -0.702 56.646 58.200 -1.420 0.000 1.116 36 S CB 1.264 63.119 63.200 -2.241 0.000 0.979 36 S HN 0.898 nan 8.310 nan 0.000 0.465 37 Q N 3.393 122.740 119.800 -0.756 0.000 2.170 37 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 37 Q C 1.777 177.562 176.000 -0.359 0.000 0.976 37 Q CA 2.307 57.898 55.803 -0.354 0.000 0.858 37 Q CB -0.142 28.603 28.738 0.011 0.000 0.907 37 Q HN 0.919 nan 8.270 nan 0.000 0.433 38 E N -0.538 119.440 120.200 -0.369 0.000 2.051 38 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 38 E C 1.796 178.223 176.600 -0.288 0.000 0.991 38 E CA 1.303 57.566 56.400 -0.229 0.000 0.799 38 E CB -0.189 29.490 29.700 -0.035 0.000 0.748 38 E HN 0.463 nan 8.360 nan 0.000 0.449 39 L N 0.643 121.572 121.223 -0.489 0.000 2.046 39 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 39 L C 2.880 179.579 176.870 -0.284 0.000 1.077 39 L CA 1.503 56.163 54.840 -0.300 0.000 0.747 39 L CB -0.545 41.309 42.059 -0.341 0.000 0.896 39 L HN 0.165 nan 8.230 nan 0.000 0.432 40 K N 0.342 120.442 120.400 -0.500 0.000 2.026 40 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 40 K C 1.675 178.060 176.600 -0.357 0.000 1.048 40 K CA 1.877 57.780 56.287 -0.641 0.000 0.929 40 K CB -0.009 32.046 32.500 -0.742 0.000 0.713 40 K HN 0.190 nan 8.250 nan 0.000 0.439 41 D N 0.160 120.383 120.400 -0.295 0.000 2.221 41 D HA -0.126 4.513 4.640 -0.000 0.000 0.204 41 D C 1.832 177.957 176.300 -0.293 0.000 0.982 41 D CA 1.469 55.325 54.000 -0.240 0.000 0.857 41 D CB -0.118 40.560 40.800 -0.202 0.000 0.934 41 D HN 0.356 nan 8.370 nan 0.000 0.475 42 S N -1.082 114.410 115.700 -0.346 0.000 2.561 42 S HA 0.173 4.643 4.470 -0.000 0.000 0.225 42 S C 1.729 176.155 174.600 -0.291 0.000 0.977 42 S CA 0.878 58.782 58.200 -0.493 0.000 0.926 42 S CB 0.278 63.178 63.200 -0.499 0.000 0.769 42 S HN 0.313 nan 8.310 nan 0.000 0.533 43 G N 0.535 109.230 108.800 -0.175 0.000 2.176 43 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 43 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 43 G C 0.033 174.933 174.900 0.000 0.000 0.986 43 G CA 0.099 45.149 45.100 -0.084 0.000 0.643 43 G HN 0.491 nan 8.290 nan 0.000 0.522 44 M N -0.378 119.239 119.600 0.029 0.000 2.198 44 M HA 0.395 4.875 4.480 -0.000 0.000 0.315 44 M C 1.857 178.259 176.300 0.170 0.000 1.134 44 M CA 0.105 55.464 55.300 0.098 0.000 1.171 44 M CB 0.491 33.159 32.600 0.113 0.000 1.413 44 M HN 0.167 nan 8.290 nan 0.000 0.467 45 R N -0.361 120.181 120.500 0.071 0.000 2.173 45 R HA 0.102 4.442 4.340 -0.000 0.000 0.208 45 R C 0.484 176.617 176.300 -0.278 0.000 1.035 45 R CA 0.216 56.285 56.100 -0.051 0.000 1.004 45 R CB 0.196 30.465 30.300 -0.052 0.000 0.917 45 R HN 0.547 nan 8.270 nan 0.000 0.462 46 S N 0.507 116.138 115.700 -0.114 0.000 2.465 46 S HA 0.128 4.598 4.470 -0.000 0.000 0.279 46 S C -0.176 174.408 174.600 -0.027 0.000 1.201 46 S CA -0.546 57.575 58.200 -0.132 0.000 1.053 46 S CB 0.293 63.455 63.200 -0.064 0.000 0.953 46 S HN 0.344 nan 8.310 nan 0.000 0.488 47 H N 2.833 121.835 119.070 -0.113 0.000 2.510 47 H HA 0.350 4.906 4.556 -0.000 0.000 0.266 47 H C -0.193 174.900 175.328 -0.392 0.000 1.146 47 H CA -0.646 55.221 56.048 -0.301 0.000 0.993 47 H CB 0.513 30.154 29.762 -0.203 0.000 1.727 47 H HN 0.438 nan 8.280 nan 0.000 0.590 48 V N -1.688 118.160 119.914 -0.111 0.000 2.876 48 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 48 V C -1.369 174.789 176.094 0.107 0.000 1.085 48 V CA -0.960 61.321 62.300 -0.033 0.000 0.945 48 V CB 2.146 34.022 31.823 0.090 0.000 1.017 48 V HN 0.401 nan 8.190 nan 0.000 0.428 49 W N 1.183 122.493 121.300 0.017 0.000 3.146 49 W HA 0.822 5.481 4.660 -0.000 0.000 0.319 49 W C -0.340 176.198 176.519 0.031 0.000 1.258 49 W CA -1.714 55.646 57.345 0.026 0.000 1.189 49 W CB 0.882 30.353 29.460 0.018 0.000 1.412 49 W HN 1.037 nan 8.180 nan 0.000 0.567 50 G N 3.601 112.513 108.800 0.186 0.000 2.696 50 G HA2 0.338 4.298 3.960 -0.000 0.000 0.329 50 G HA3 0.338 4.298 3.960 -0.000 0.000 0.329 50 G C -0.334 174.452 174.900 -0.190 0.000 0.973 50 G CA -0.651 44.463 45.100 0.024 0.000 1.257 50 G HN 0.581 nan 8.290 nan 0.000 0.456 51 N N 1.189 119.695 118.700 -0.322 0.000 2.515 51 N HA 0.212 4.952 4.740 -0.000 0.000 0.279 51 N C -0.277 175.061 175.510 -0.286 0.000 1.164 51 N CA -0.602 52.135 53.050 -0.522 0.000 0.982 51 N CB 1.930 40.015 38.487 -0.670 0.000 1.170 51 N HN -0.010 nan 8.380 nan 0.000 0.474 52 V N 1.365 121.094 119.914 -0.309 0.000 2.488 52 V HA 0.073 4.193 4.120 -0.000 0.000 0.277 52 V C 0.585 176.606 176.094 -0.122 0.000 1.046 52 V CA -0.307 61.845 62.300 -0.248 0.000 0.986 52 V CB 0.082 31.662 31.823 -0.405 0.000 0.989 52 V HN 0.605 nan 8.190 nan 0.000 0.475 53 K N 5.672 126.027 120.400 -0.075 0.000 2.265 53 K HA 0.586 4.906 4.320 -0.000 0.000 0.242 53 K C -0.942 175.655 176.600 -0.004 0.000 1.137 53 K CA -0.150 56.123 56.287 -0.023 0.000 1.082 53 K CB 0.377 32.872 32.500 -0.007 0.000 1.731 53 K HN 0.430 nan 8.250 nan 0.000 0.392 54 L N 0.756 121.986 121.223 0.012 0.000 2.611 54 L HA 0.261 4.601 4.340 -0.000 0.000 0.260 54 L C -1.995 174.907 176.870 0.052 0.000 0.924 54 L CA -0.533 54.327 54.840 0.032 0.000 0.901 54 L CB 1.916 43.996 42.059 0.036 0.000 1.369 54 L HN 0.222 nan 8.230 nan 0.000 0.415 55 D N 2.169 122.596 120.400 0.044 0.000 2.347 55 D HA 0.249 4.889 4.640 -0.000 0.000 0.235 55 D C 0.879 177.203 176.300 0.041 0.000 1.149 55 D CA 0.432 54.458 54.000 0.042 0.000 0.850 55 D CB 1.575 42.393 40.800 0.031 0.000 1.061 55 D HN 0.705 nan 8.370 nan 0.000 0.487 56 T N 0.060 114.641 114.554 0.045 0.000 3.129 56 T HA 0.029 4.379 4.350 -0.000 0.000 0.251 56 T C 0.742 175.440 174.700 -0.004 0.000 1.117 56 T CA -0.257 61.864 62.100 0.036 0.000 1.034 56 T CB -0.449 68.446 68.868 0.045 0.000 0.968 56 T HN 0.258 nan 8.240 nan 0.000 0.526 57 T N 2.338 116.887 114.554 -0.009 0.000 2.908 57 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 57 T C 1.568 176.252 174.700 -0.026 0.000 1.019 57 T CA 0.761 62.845 62.100 -0.028 0.000 1.152 57 T CB 0.122 68.979 68.868 -0.019 0.000 0.966 57 T HN 0.737 nan 8.240 nan 0.000 0.540 58 G N 2.329 111.102 108.800 -0.046 0.000 2.184 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 58 G C 0.799 175.683 174.900 -0.028 0.000 0.975 58 G CA 0.380 45.456 45.100 -0.040 0.000 0.642 58 G HN 0.700 nan 8.290 nan 0.000 0.536 59 L N -0.518 120.692 121.223 -0.022 0.000 2.418 59 L HA 0.388 4.728 4.340 -0.000 0.000 0.218 59 L C 1.211 178.081 176.870 0.001 0.000 1.125 59 L CA 0.622 55.470 54.840 0.012 0.000 0.835 59 L CB -0.095 41.990 42.059 0.044 0.000 0.953 59 L HN 0.266 nan 8.230 nan 0.000 0.454 60 I N -0.288 120.224 120.570 -0.097 0.000 2.509 60 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 60 I C 0.289 176.293 176.117 -0.187 0.000 1.020 60 I CA -0.622 60.547 61.300 -0.218 0.000 1.088 60 I CB 1.649 39.349 38.000 -0.501 0.000 1.267 60 I HN -0.034 nan 8.210 nan 0.000 0.430 61 D N 2.993 123.296 120.400 -0.163 0.000 2.571 61 D HA 0.059 4.699 4.640 -0.000 0.000 0.231 61 D C 1.468 177.674 176.300 -0.157 0.000 1.133 61 D CA 0.403 54.329 54.000 -0.123 0.000 0.862 61 D CB 0.473 41.217 40.800 -0.094 0.000 1.179 61 D HN 0.707 nan 8.370 nan 0.000 0.474 62 R N 0.769 121.190 120.500 -0.132 0.000 2.105 62 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 62 R C 1.931 178.114 176.300 -0.194 0.000 1.135 62 R CA 1.820 57.823 56.100 -0.163 0.000 0.967 62 R CB -0.945 29.276 30.300 -0.132 0.000 0.861 62 R HN 0.698 nan 8.270 nan 0.000 0.442 63 K N 0.235 120.555 120.400 -0.133 0.000 2.439 63 K HA 0.128 4.447 4.320 -0.000 0.000 0.197 63 K C 1.974 178.553 176.600 -0.035 0.000 1.041 63 K CA 1.050 57.277 56.287 -0.099 0.000 0.970 63 K CB 0.042 32.528 32.500 -0.022 0.000 0.773 63 K HN 0.239 nan 8.250 nan 0.000 0.479 64 V N -0.130 119.732 119.914 -0.087 0.000 2.492 64 V HA -0.103 4.017 4.120 -0.000 0.000 0.241 64 V C 1.874 177.883 176.094 -0.142 0.000 1.041 64 V CA 0.904 63.162 62.300 -0.069 0.000 1.057 64 V CB 0.350 32.048 31.823 -0.207 0.000 0.711 64 V HN 0.064 nan 8.190 nan 0.000 0.468 65 V N 2.246 121.996 119.914 -0.273 0.000 2.809 65 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 65 V C 2.734 178.610 176.094 -0.363 0.000 1.080 65 V CA 1.929 64.039 62.300 -0.316 0.000 1.102 65 V CB -0.628 31.010 31.823 -0.308 0.000 0.705 65 V HN 0.704 nan 8.190 nan 0.000 0.475 66 R N -1.027 119.176 120.500 -0.496 0.000 2.193 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 66 R C 1.752 177.478 176.300 -0.957 0.000 1.110 66 R CA 2.000 57.580 56.100 -0.867 0.000 0.988 66 R CB -0.697 28.855 30.300 -1.247 0.000 0.871 66 R HN 0.485 nan 8.270 nan 0.000 0.458 67 F N 0.725 120.436 119.950 -0.397 0.000 2.789 67 F HA 0.334 4.861 4.527 -0.000 0.000 0.300 67 F C 0.957 176.610 175.800 -0.245 0.000 1.132 67 F CA 0.127 57.995 58.000 -0.219 0.000 1.404 67 F CB 0.177 39.113 39.000 -0.107 0.000 1.114 67 F HN -0.099 nan 8.300 nan 0.000 0.584 68 M N -0.040 119.453 119.600 -0.178 0.000 2.336 68 M HA 0.285 4.765 4.480 -0.000 0.000 0.342 68 M C 0.448 176.570 176.300 -0.297 0.000 1.128 68 M CA -0.646 54.543 55.300 -0.185 0.000 1.016 68 M CB 1.731 34.220 32.600 -0.186 0.000 1.665 68 M HN 0.010 nan 8.290 nan 0.000 0.445 69 S N 0.616 116.182 115.700 -0.224 0.000 2.686 69 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 69 S C 0.388 174.906 174.600 -0.136 0.000 1.194 69 S CA -0.676 57.444 58.200 -0.134 0.000 0.990 69 S CB 0.849 64.062 63.200 0.021 0.000 1.029 69 S HN 0.665 nan 8.310 nan 0.000 0.560 70 D N 0.972 121.293 120.400 -0.132 0.000 2.144 70 D HA 0.001 4.641 4.640 -0.000 0.000 0.199 70 D C 2.215 178.202 176.300 -0.521 0.000 0.984 70 D CA 1.647 55.381 54.000 -0.443 0.000 0.834 70 D CB -0.942 39.572 40.800 -0.478 0.000 0.955 70 D HN 0.676 nan 8.370 nan 0.000 0.465 71 A N 0.556 123.273 122.820 -0.172 0.000 1.917 71 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 71 A C 2.444 180.031 177.584 0.005 0.000 1.182 71 A CA 2.037 54.069 52.037 -0.009 0.000 0.633 71 A CB -0.600 18.434 19.000 0.057 0.000 0.819 71 A HN 0.180 nan 8.150 nan 0.000 0.448 72 S N -0.434 115.248 115.700 -0.030 0.000 2.368 72 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 72 S C 1.804 176.426 174.600 0.036 0.000 1.029 72 S CA 1.295 59.508 58.200 0.022 0.000 0.988 72 S CB -0.454 62.746 63.200 -0.001 0.000 0.838 72 S HN 0.544 nan 8.310 nan 0.000 0.462 73 I N 0.443 120.950 120.570 -0.105 0.000 2.163 73 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 73 I C 2.058 178.234 176.117 0.098 0.000 1.085 73 I CA 1.379 62.623 61.300 -0.093 0.000 1.347 73 I CB -0.419 37.429 38.000 -0.254 0.000 1.044 73 I HN 0.266 nan 8.210 nan 0.000 0.408 74 Y N 0.695 121.035 120.300 0.066 0.000 2.181 74 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 74 Y C 2.635 178.581 175.900 0.076 0.000 1.146 74 Y CA 0.727 58.862 58.100 0.058 0.000 1.164 74 Y CB -1.326 37.147 38.460 0.021 0.000 0.982 74 Y HN 0.118 nan 8.280 nan 0.000 0.515 75 A N -0.498 122.468 122.820 0.244 0.000 1.930 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 2.173 179.859 177.584 0.170 0.000 1.175 75 A CA 1.341 53.471 52.037 0.156 0.000 0.627 75 A CB -1.280 17.792 19.000 0.120 0.000 0.815 75 A HN 0.442 nan 8.150 nan 0.000 0.443 76 F N 0.557 120.567 119.950 0.100 0.000 2.113 76 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 76 F C 1.887 177.785 175.800 0.163 0.000 1.103 76 F CA 1.654 59.762 58.000 0.179 0.000 1.248 76 F CB -0.223 38.855 39.000 0.131 0.000 0.999 76 F HN 0.132 nan 8.300 nan 0.000 0.475 77 L N -0.660 120.803 121.223 0.399 0.000 2.083 77 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 77 L C 2.513 179.433 176.870 0.083 0.000 1.083 77 L CA 1.397 56.388 54.840 0.251 0.000 0.752 77 L CB -0.952 41.251 42.059 0.240 0.000 0.899 77 L HN 0.078 nan 8.230 nan 0.000 0.433 78 S N -0.320 115.417 115.700 0.063 0.000 2.382 78 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 78 S C 1.925 176.460 174.600 -0.109 0.000 1.027 78 S CA 1.657 59.849 58.200 -0.014 0.000 0.991 78 S CB -0.242 62.953 63.200 -0.008 0.000 0.823 78 S HN 0.368 nan 8.310 nan 0.000 0.469 79 M N 1.474 120.952 119.600 -0.204 0.000 2.175 79 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 79 M C 1.931 177.927 176.300 -0.507 0.000 1.063 79 M CA 1.439 56.456 55.300 -0.472 0.000 1.119 79 M CB -0.161 31.958 32.600 -0.803 0.000 1.377 79 M HN 0.224 nan 8.290 nan 0.000 0.415 80 E N -0.100 119.913 120.200 -0.312 0.000 2.085 80 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 80 E C 2.053 178.587 176.600 -0.110 0.000 0.994 80 E CA 1.742 58.048 56.400 -0.156 0.000 0.801 80 E CB -0.220 29.471 29.700 -0.014 0.000 0.743 80 E HN 0.687 nan 8.360 nan 0.000 0.453 81 Q N 0.111 119.867 119.800 -0.074 0.000 2.084 81 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 81 Q C 2.218 178.191 176.000 -0.044 0.000 0.978 81 Q CA 1.416 57.199 55.803 -0.034 0.000 0.844 81 Q CB -0.172 28.556 28.738 -0.015 0.000 0.898 81 Q HN 0.235 nan 8.270 nan 0.000 0.426 82 A N 0.710 123.479 122.820 -0.085 0.000 1.930 82 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 82 A C 2.029 179.597 177.584 -0.027 0.000 1.175 82 A CA 0.999 53.010 52.037 -0.043 0.000 0.627 82 A CB -0.551 18.422 19.000 -0.044 0.000 0.815 82 A HN 0.290 nan 8.150 nan 0.000 0.443 83 I N -0.181 120.308 120.570 -0.136 0.000 2.179 83 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 83 I C 2.983 179.081 176.117 -0.033 0.000 1.088 83 I CA 1.162 62.377 61.300 -0.143 0.000 1.357 83 I CB -0.307 37.456 38.000 -0.396 0.000 1.051 83 I HN 0.357 nan 8.210 nan 0.000 0.409 84 A N 0.196 123.002 122.820 -0.023 0.000 1.902 84 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 84 A C 2.013 179.617 177.584 0.034 0.000 1.181 84 A CA 2.296 54.344 52.037 0.018 0.000 0.623 84 A CB -0.734 18.277 19.000 0.018 0.000 0.818 84 A HN 0.442 nan 8.150 nan 0.000 0.443 85 D N -0.133 120.292 120.400 0.043 0.000 2.144 85 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 85 D C 1.873 178.233 176.300 0.099 0.000 0.984 85 D CA 1.502 55.550 54.000 0.080 0.000 0.834 85 D CB -0.195 40.677 40.800 0.120 0.000 0.955 85 D HN 0.338 nan 8.370 nan 0.000 0.465 86 A N -0.678 122.196 122.820 0.090 0.000 2.168 86 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 86 A C 1.800 179.426 177.584 0.070 0.000 1.152 86 A CA 1.149 53.239 52.037 0.088 0.000 0.716 86 A CB -0.673 18.364 19.000 0.063 0.000 0.794 86 A HN 0.485 nan 8.150 nan 0.000 0.465 87 G N -0.953 107.884 108.800 0.062 0.000 2.246 87 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.273 87 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.273 87 G C -0.101 174.847 174.900 0.081 0.000 1.055 87 G CA 0.366 45.502 45.100 0.059 0.000 0.851 87 G HN 0.480 nan 8.290 nan 0.000 0.500 88 L N 1.791 123.077 121.223 0.105 0.000 2.257 88 L HA 0.496 4.836 4.340 -0.000 0.000 0.290 88 L C 1.288 178.307 176.870 0.248 0.000 1.044 88 L CA -0.276 54.672 54.840 0.180 0.000 0.810 88 L CB 1.404 43.590 42.059 0.210 0.000 1.193 88 L HN 0.428 nan 8.230 nan 0.000 0.425 89 S N 2.827 118.650 115.700 0.205 0.000 2.600 89 S HA 0.283 4.753 4.470 -0.000 0.000 0.265 89 S C -1.829 172.891 174.600 0.200 0.000 1.325 89 S CA -1.067 57.238 58.200 0.174 0.000 1.002 89 S CB 0.943 64.195 63.200 0.087 0.000 0.921 89 S HN 0.373 nan 8.310 nan 0.000 0.554 90 P HA -0.083 nan 4.420 nan 0.000 0.216 90 P C 1.905 179.039 177.300 -0.277 0.000 1.157 90 P CA 2.441 65.412 63.100 -0.214 0.000 0.880 90 P CB -0.444 31.192 31.700 -0.107 0.000 0.791 91 E N -0.368 119.768 120.200 -0.106 0.000 2.160 91 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 91 E C 2.068 178.639 176.600 -0.049 0.000 0.991 91 E CA 1.719 58.071 56.400 -0.080 0.000 0.810 91 E CB -1.663 28.018 29.700 -0.030 0.000 0.742 91 E HN 0.330 nan 8.360 nan 0.000 0.466 92 A N -0.433 122.399 122.820 0.020 0.000 1.970 92 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 92 A C 2.199 179.878 177.584 0.157 0.000 1.170 92 A CA 1.680 53.782 52.037 0.107 0.000 0.645 92 A CB -0.359 18.744 19.000 0.171 0.000 0.816 92 A HN 0.937 nan 8.150 nan 0.000 0.447 93 Y N -1.806 118.542 120.300 0.080 0.000 2.467 93 Y HA 0.443 4.993 4.550 -0.000 0.000 0.259 93 Y C 0.675 176.614 175.900 0.065 0.000 1.084 93 Y CA -0.616 57.548 58.100 0.107 0.000 1.275 93 Y CB -0.146 38.452 38.460 0.230 0.000 1.208 93 Y HN 0.181 nan 8.280 nan 0.000 0.511 94 Q N 2.055 121.468 119.800 -0.646 0.000 2.306 94 Q HA 0.180 4.520 4.340 -0.000 0.000 0.241 94 Q C -0.235 175.562 176.000 -0.338 0.000 0.948 94 Q CA -0.298 55.222 55.803 -0.473 0.000 0.886 94 Q CB 0.385 28.806 28.738 -0.529 0.000 1.227 94 Q HN 0.352 nan 8.270 nan 0.000 0.457 95 N N 1.771 120.172 118.700 -0.499 0.000 2.727 95 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 95 N C -1.201 174.060 175.510 -0.414 0.000 1.048 95 N CA 0.768 53.300 53.050 -0.863 0.000 0.714 95 N CB -1.102 37.111 38.487 -0.456 0.000 0.959 95 N HN 0.570 nan 8.380 nan 0.000 0.544 96 N N 0.084 118.657 118.700 -0.211 0.000 2.531 96 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 96 N C -2.017 173.545 175.510 0.086 0.000 1.023 96 N CA -1.873 51.168 53.050 -0.016 0.000 0.896 96 N CB 1.553 40.040 38.487 -0.000 0.000 1.233 96 N HN -0.192 nan 8.380 nan 0.000 0.512 97 P HA -0.030 nan 4.420 nan 0.000 0.223 97 P C 0.462 177.798 177.300 0.059 0.000 1.144 97 P CA 1.071 64.240 63.100 0.114 0.000 0.783 97 P CB 0.307 32.058 31.700 0.085 0.000 0.771 98 R N -1.123 119.396 120.500 0.032 0.000 2.388 98 R HA 0.201 4.541 4.340 -0.000 0.000 0.247 98 R C -0.312 175.961 176.300 -0.044 0.000 0.931 98 R CA 0.018 56.110 56.100 -0.014 0.000 1.082 98 R CB 0.418 30.699 30.300 -0.031 0.000 1.135 98 R HN 0.069 nan 8.270 nan 0.000 0.525 99 V N 0.350 120.269 119.914 0.008 0.000 2.444 99 V HA 0.588 4.708 4.120 -0.000 0.000 0.294 99 V C 0.355 176.489 176.094 0.066 0.000 1.022 99 V CA -0.740 61.571 62.300 0.017 0.000 0.850 99 V CB 1.656 33.547 31.823 0.114 0.000 0.992 99 V HN 0.310 nan 8.190 nan 0.000 0.426 100 G N 3.196 112.005 108.800 0.015 0.000 3.015 100 G HA2 0.837 4.797 3.960 -0.000 0.000 0.281 100 G HA3 0.837 4.797 3.960 -0.000 0.000 0.281 100 G C -1.815 173.119 174.900 0.057 0.000 1.386 100 G CA -0.763 44.348 45.100 0.018 0.000 0.959 100 G HN 0.681 nan 8.290 nan 0.000 0.522 101 L N -0.208 120.999 121.223 -0.028 0.000 2.505 101 L HA 0.688 5.028 4.340 -0.000 0.000 0.266 101 L C -1.519 175.254 176.870 -0.162 0.000 0.954 101 L CA -0.660 54.171 54.840 -0.015 0.000 0.852 101 L CB 1.777 43.851 42.059 0.024 0.000 1.282 101 L HN 0.436 nan 8.230 nan 0.000 0.403 102 I N 5.202 125.691 120.570 -0.135 0.000 2.476 102 I HA 0.748 4.918 4.170 -0.000 0.000 0.281 102 I C -0.566 175.527 176.117 -0.041 0.000 1.040 102 I CA -0.318 60.888 61.300 -0.156 0.000 1.094 102 I CB 1.750 39.646 38.000 -0.172 0.000 1.219 102 I HN 0.660 nan 8.210 nan 0.000 0.450 103 A N 4.263 127.082 122.820 -0.002 0.000 2.547 103 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 103 A C -0.689 176.926 177.584 0.051 0.000 1.056 103 A CA -0.436 51.613 52.037 0.021 0.000 0.688 103 A CB 1.895 20.901 19.000 0.011 0.000 1.282 103 A HN 0.756 nan 8.150 nan 0.000 0.400 104 G N -0.569 108.265 108.800 0.056 0.000 2.788 104 G HA2 0.715 4.675 3.960 -0.000 0.000 0.293 104 G HA3 0.715 4.675 3.960 -0.000 0.000 0.293 104 G C -0.963 173.976 174.900 0.066 0.000 1.392 104 G CA 0.169 45.312 45.100 0.071 0.000 0.810 104 G HN 1.397 nan 8.290 nan 0.000 0.508 105 S N -2.173 113.569 115.700 0.071 0.000 2.570 105 S HA 0.607 5.077 4.470 -0.000 0.000 0.286 105 S C 1.270 175.914 174.600 0.073 0.000 1.099 105 S CA 0.413 58.655 58.200 0.070 0.000 0.913 105 S CB 1.447 64.692 63.200 0.074 0.000 1.085 105 S HN 1.282 nan 8.310 nan 0.000 0.480 106 G N 1.526 110.367 108.800 0.069 0.000 2.408 106 G HA2 0.100 4.060 3.960 -0.000 0.000 0.217 106 G HA3 0.100 4.060 3.960 -0.000 0.000 0.217 106 G C 0.994 175.952 174.900 0.096 0.000 1.150 106 G CA 0.790 45.936 45.100 0.077 0.000 0.776 106 G HN 0.953 nan 8.290 nan 0.000 0.542 107 G N -1.160 107.699 108.800 0.098 0.000 3.062 107 G HA2 0.450 4.410 3.960 -0.000 0.000 0.228 107 G HA3 0.450 4.410 3.960 -0.000 0.000 0.228 107 G C 1.092 176.044 174.900 0.086 0.000 1.094 107 G CA 0.817 45.980 45.100 0.104 0.000 0.782 107 G HN 1.145 nan 8.290 nan 0.000 0.541 108 G N 0.292 109.141 108.800 0.082 0.000 2.565 108 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.295 108 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.295 108 G C 0.353 175.306 174.900 0.088 0.000 1.165 108 G CA 0.615 45.763 45.100 0.080 0.000 0.977 108 G HN 1.330 nan 8.290 nan 0.000 0.546 109 S N 1.600 117.362 115.700 0.103 0.000 2.389 109 S HA 0.650 5.120 4.470 -0.000 0.000 0.201 109 S C -1.141 173.518 174.600 0.098 0.000 1.422 109 S CA -0.102 58.175 58.200 0.129 0.000 1.216 109 S CB 1.690 65.035 63.200 0.242 0.000 1.130 109 S HN 0.298 nan 8.310 nan 0.000 0.465 110 P HA -0.134 nan 4.420 nan 0.000 0.216 110 P C 1.529 178.778 177.300 -0.085 0.000 1.150 110 P CA 0.805 63.892 63.100 -0.022 0.000 0.843 110 P CB 0.123 31.791 31.700 -0.053 0.000 0.787 111 R N -1.051 119.368 120.500 -0.136 0.000 2.083 111 R HA -0.159 4.180 4.340 -0.000 0.000 0.237 111 R C 1.921 178.047 176.300 -0.290 0.000 1.137 111 R CA 1.754 57.684 56.100 -0.283 0.000 0.951 111 R CB -0.872 29.210 30.300 -0.363 0.000 0.851 111 R HN 0.095 nan 8.270 nan 0.000 0.434 112 F N 0.828 120.796 119.950 0.030 0.000 2.293 112 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 112 F C 2.470 178.360 175.800 0.150 0.000 1.089 112 F CA 0.995 59.062 58.000 0.113 0.000 1.377 112 F CB -0.222 38.810 39.000 0.054 0.000 1.051 112 F HN 0.100 nan 8.300 nan 0.000 0.511 113 Q N -0.158 119.764 119.800 0.203 0.000 2.061 113 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 113 Q C 2.386 178.440 176.000 0.089 0.000 0.984 113 Q CA 1.942 57.823 55.803 0.130 0.000 0.846 113 Q CB -0.549 28.234 28.738 0.075 0.000 0.902 113 Q HN 0.258 nan 8.270 nan 0.000 0.421 114 V N 0.551 120.488 119.914 0.038 0.000 2.307 114 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 114 V C 1.912 178.031 176.094 0.042 0.000 1.045 114 V CA 1.742 64.047 62.300 0.009 0.000 1.024 114 V CB -0.664 31.118 31.823 -0.068 0.000 0.651 114 V HN 0.341 nan 8.190 nan 0.000 0.449 115 F N 2.212 122.120 119.950 -0.070 0.000 2.087 115 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 115 F C 2.165 177.990 175.800 0.042 0.000 1.100 115 F CA 2.032 60.011 58.000 -0.037 0.000 1.226 115 F CB -0.958 37.980 39.000 -0.103 0.000 0.983 115 F HN 0.139 nan 8.300 nan 0.000 0.479 116 G N -0.437 108.374 108.800 0.019 0.000 2.421 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G C 1.802 176.612 174.900 -0.150 0.000 1.171 116 G CA 0.964 46.013 45.100 -0.084 0.000 0.775 116 G HN 0.676 nan 8.290 nan 0.000 0.543 117 A N 0.822 123.599 122.820 -0.072 0.000 1.930 117 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 117 A C 2.104 179.632 177.584 -0.094 0.000 1.175 117 A CA 2.089 54.090 52.037 -0.060 0.000 0.627 117 A CB -0.343 18.647 19.000 -0.017 0.000 0.815 117 A HN 0.278 nan 8.150 nan 0.000 0.443 118 D N 0.093 120.418 120.400 -0.126 0.000 2.097 118 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 118 D C 2.281 178.472 176.300 -0.181 0.000 0.984 118 D CA 1.520 55.452 54.000 -0.114 0.000 0.826 118 D CB -0.484 40.270 40.800 -0.076 0.000 0.973 118 D HN 0.390 nan 8.370 nan 0.000 0.460 119 A N 0.722 123.325 122.820 -0.361 0.000 1.908 119 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 119 A C 2.154 179.624 177.584 -0.190 0.000 1.181 119 A CA 1.842 53.664 52.037 -0.358 0.000 0.627 119 A CB -0.568 18.033 19.000 -0.665 0.000 0.818 119 A HN 0.183 nan 8.150 nan 0.000 0.445 120 M N -0.261 119.240 119.600 -0.164 0.000 2.213 120 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 120 M C 1.825 178.087 176.300 -0.063 0.000 1.062 120 M CA 1.465 56.710 55.300 -0.092 0.000 1.105 120 M CB -0.349 32.210 32.600 -0.069 0.000 1.385 120 M HN 0.362 nan 8.290 nan 0.000 0.417 121 R N -0.222 120.240 120.500 -0.063 0.000 2.299 121 R HA 0.201 4.541 4.340 -0.000 0.000 0.197 121 R C 1.120 177.399 176.300 -0.034 0.000 0.971 121 R CA 0.360 56.436 56.100 -0.039 0.000 1.030 121 R CB -0.259 30.022 30.300 -0.031 0.000 0.932 121 R HN 0.467 nan 8.270 nan 0.000 0.477 122 G N 0.981 109.754 108.800 -0.044 0.000 2.532 122 G HA2 0.146 4.106 3.960 -0.000 0.000 0.291 122 G HA3 0.146 4.106 3.960 -0.000 0.000 0.291 122 G C -1.595 173.291 174.900 -0.023 0.000 1.349 122 G CA -0.932 44.150 45.100 -0.031 0.000 1.038 122 G HN -0.079 nan 8.290 nan 0.000 0.518 123 P HA 0.003 nan 4.420 nan 0.000 0.230 123 P C 1.057 178.352 177.300 -0.009 0.000 1.158 123 P CA 0.693 63.788 63.100 -0.009 0.000 0.769 123 P CB 0.366 32.064 31.700 -0.003 0.000 0.807 124 R N -0.997 119.496 120.500 -0.012 0.000 2.308 124 R HA 0.249 4.589 4.340 -0.000 0.000 0.202 124 R C 1.605 177.896 176.300 -0.016 0.000 0.898 124 R CA 0.487 56.582 56.100 -0.009 0.000 1.046 124 R CB -0.156 30.144 30.300 -0.000 0.000 1.026 124 R HN 0.137 nan 8.270 nan 0.000 0.512 125 G N 2.113 110.897 108.800 -0.028 0.000 2.651 125 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.315 125 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.315 125 G C 0.813 175.693 174.900 -0.034 0.000 1.258 125 G CA 0.491 45.572 45.100 -0.032 0.000 1.002 125 G HN 0.203 nan 8.290 nan 0.000 0.551 126 L N 0.550 121.760 121.223 -0.023 0.000 2.127 126 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 126 L C 3.018 179.882 176.870 -0.010 0.000 1.089 126 L CA 1.799 56.628 54.840 -0.018 0.000 0.757 126 L CB -0.459 41.592 42.059 -0.014 0.000 0.899 126 L HN 0.348 nan 8.230 nan 0.000 0.434 127 K N 0.159 120.556 120.400 -0.006 0.000 2.148 127 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 127 K C 2.139 178.754 176.600 0.025 0.000 1.050 127 K CA 1.315 57.606 56.287 0.006 0.000 0.942 127 K CB -0.301 32.203 32.500 0.006 0.000 0.724 127 K HN 0.290 nan 8.250 nan 0.000 0.446 128 A N 0.801 123.627 122.820 0.010 0.000 1.968 128 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 128 A C 2.418 180.028 177.584 0.044 0.000 1.169 128 A CA 0.976 53.027 52.037 0.023 0.000 0.638 128 A CB -0.390 18.587 19.000 -0.038 0.000 0.812 128 A HN 0.033 nan 8.150 nan 0.000 0.446 129 V N -0.386 119.522 119.914 -0.010 0.000 2.295 129 V HA 0.151 4.271 4.120 -0.000 0.000 0.246 129 V C 1.699 177.916 176.094 0.206 0.000 1.049 129 V CA 1.185 63.510 62.300 0.041 0.000 1.024 129 V CB -1.996 29.827 31.823 0.000 0.000 0.648 129 V HN 1.228 nan 8.190 nan 0.000 0.447 130 G N 0.546 109.403 108.800 0.096 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 -1.680 173.180 174.900 -0.067 0.000 1.412 130 G CA -0.066 45.056 45.100 0.037 0.000 0.864 130 G HN 0.349 nan 8.290 nan 0.000 0.544 131 P HA 0.242 nan 4.420 nan 0.000 0.261 131 P C 0.170 177.194 177.300 -0.461 0.000 1.352 131 P CA 0.655 63.503 63.100 -0.420 0.000 0.891 131 P CB 0.035 31.387 31.700 -0.580 0.000 1.383 132 Y N -1.556 118.736 120.300 -0.013 0.000 2.481 132 Y HA 0.132 4.682 4.550 -0.000 0.000 0.247 132 Y C 2.118 177.993 175.900 -0.041 0.000 1.151 132 Y CA -0.142 57.918 58.100 -0.068 0.000 1.238 132 Y CB -0.185 38.129 38.460 -0.244 0.000 1.179 132 Y HN -0.271 nan 8.280 nan 0.000 0.524 133 V N -1.415 118.580 119.914 0.134 0.000 2.591 133 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 133 V C 2.032 178.196 176.094 0.117 0.000 1.053 133 V CA 1.284 63.674 62.300 0.150 0.000 1.068 133 V CB -0.521 31.461 31.823 0.266 0.000 0.689 133 V HN 0.206 nan 8.190 nan 0.000 0.462 134 V N 1.267 121.245 119.914 0.106 0.000 2.343 134 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 134 V C 2.814 178.959 176.094 0.085 0.000 1.051 134 V CA 2.592 64.946 62.300 0.090 0.000 1.036 134 V CB -1.229 30.638 31.823 0.073 0.000 0.654 134 V HN 0.809 nan 8.190 nan 0.000 0.451 135 T N -2.025 112.596 114.554 0.112 0.000 2.951 135 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 135 T C 1.746 176.472 174.700 0.044 0.000 1.073 135 T CA 1.127 63.285 62.100 0.097 0.000 1.134 135 T CB -0.227 68.749 68.868 0.181 0.000 0.884 135 T HN 0.466 nan 8.240 nan 0.000 0.479 136 K N 1.222 121.616 120.400 -0.010 0.000 2.076 136 K HA 0.290 4.610 4.320 -0.000 0.000 0.204 136 K C 2.672 179.291 176.600 0.032 0.000 1.051 136 K CA 1.082 57.303 56.287 -0.110 0.000 0.949 136 K CB -0.206 32.007 32.500 -0.477 0.000 0.726 136 K HN 0.422 nan 8.250 nan 0.000 0.443 137 A N 1.828 124.703 122.820 0.092 0.000 2.030 137 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 137 A C 1.265 178.905 177.584 0.093 0.000 1.164 137 A CA -0.040 52.077 52.037 0.133 0.000 0.697 137 A CB -0.377 18.719 19.000 0.159 0.000 0.827 137 A HN 0.319 nan 8.150 nan 0.000 0.457 138 M N -1.794 117.851 119.600 0.075 0.000 2.245 138 M HA 0.525 5.004 4.480 -0.000 0.000 0.330 138 M C 0.954 177.291 176.300 0.062 0.000 1.098 138 M CA 0.398 55.736 55.300 0.063 0.000 1.172 138 M CB 0.602 33.234 32.600 0.055 0.000 1.467 138 M HN 0.031 nan 8.290 nan 0.000 0.454 139 A N 1.583 124.438 122.820 0.059 0.000 2.019 139 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 139 A C 1.987 179.610 177.584 0.065 0.000 1.164 139 A CA 1.793 53.867 52.037 0.062 0.000 0.644 139 A CB -0.926 18.109 19.000 0.057 0.000 0.805 139 A HN 0.995 nan 8.150 nan 0.000 0.449 140 S N -0.954 114.784 115.700 0.063 0.000 2.634 140 S HA 0.300 4.770 4.470 -0.000 0.000 0.221 140 S C 1.640 176.277 174.600 0.061 0.000 0.952 140 S CA 0.551 58.793 58.200 0.070 0.000 0.930 140 S CB -0.292 62.952 63.200 0.073 0.000 0.780 140 S HN 0.568 nan 8.310 nan 0.000 0.498 141 G N 2.241 111.074 108.800 0.055 0.000 2.505 141 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 141 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 141 G C 1.295 176.226 174.900 0.050 0.000 1.145 141 G CA 1.307 46.434 45.100 0.046 0.000 0.761 141 G HN 0.485 nan 8.290 nan 0.000 0.571 142 V N 1.681 121.630 119.914 0.060 0.000 2.343 142 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 142 V C 3.270 179.408 176.094 0.074 0.000 1.051 142 V CA 2.487 64.829 62.300 0.070 0.000 1.036 142 V CB -0.453 31.412 31.823 0.070 0.000 0.654 142 V HN 0.647 nan 8.190 nan 0.000 0.451 143 S N 0.847 116.587 115.700 0.066 0.000 2.357 143 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 143 S C 2.166 176.802 174.600 0.060 0.000 1.031 143 S CA 1.085 59.319 58.200 0.058 0.000 0.982 143 S CB -0.564 62.668 63.200 0.053 0.000 0.853 143 S HN 0.539 nan 8.310 nan 0.000 0.458 144 A N 0.890 123.740 122.820 0.051 0.000 1.908 144 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 144 A C 2.407 180.003 177.584 0.021 0.000 1.181 144 A CA 1.724 53.776 52.037 0.025 0.000 0.627 144 A CB -1.525 17.480 19.000 0.008 0.000 0.818 144 A HN 0.696 nan 8.150 nan 0.000 0.445 145 C N -1.493 117.833 119.300 0.044 0.000 2.500 145 C HA 0.205 4.665 4.460 -0.000 0.000 0.273 145 C C 2.287 177.366 174.990 0.149 0.000 1.428 145 C CA 0.642 59.692 59.018 0.053 0.000 1.766 145 C CB -1.158 26.612 27.740 0.051 0.000 1.817 145 C HN 0.539 nan 8.230 nan 0.000 0.543 146 L N 0.347 121.689 121.223 0.198 0.000 2.349 146 L HA 0.269 4.609 4.340 -0.000 0.000 0.200 146 L C 2.646 179.700 176.870 0.307 0.000 1.064 146 L CA 1.587 56.638 54.840 0.350 0.000 0.821 146 L CB -1.244 40.980 42.059 0.274 0.000 1.027 146 L HN 0.147 nan 8.230 nan 0.000 0.476 147 A N -0.764 122.156 122.820 0.167 0.000 1.940 147 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 147 A C 2.313 179.982 177.584 0.142 0.000 1.176 147 A CA 2.519 54.641 52.037 0.143 0.000 0.631 147 A CB -1.028 18.023 19.000 0.084 0.000 0.814 147 A HN 0.419 nan 8.150 nan 0.000 0.446 148 T N 0.378 114.984 114.554 0.086 0.000 2.614 148 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 148 T C -0.072 174.654 174.700 0.043 0.000 1.055 148 T CA 1.722 63.844 62.100 0.037 0.000 1.162 148 T CB -1.093 67.746 68.868 -0.050 0.000 0.863 148 T HN 0.505 nan 8.240 nan 0.000 0.414 149 P HA 0.002 nan 4.420 nan 0.000 0.221 149 P C 0.820 178.056 177.300 -0.107 0.000 1.150 149 P CA 1.035 64.103 63.100 -0.054 0.000 0.800 149 P CB -0.252 31.410 31.700 -0.064 0.000 0.787 150 F N 0.469 120.462 119.950 0.071 0.000 2.811 150 F HA 0.146 4.673 4.527 -0.000 0.000 0.301 150 F C 0.996 176.839 175.800 0.071 0.000 1.151 150 F CA 0.293 58.331 58.000 0.065 0.000 1.412 150 F CB -0.356 38.616 39.000 -0.046 0.000 1.113 150 F HN -0.195 nan 8.300 nan 0.000 0.579 151 K N 0.238 120.735 120.400 0.162 0.000 3.125 151 K HA -0.189 4.131 4.320 -0.000 0.000 0.268 151 K C -0.423 176.225 176.600 0.080 0.000 1.078 151 K CA 0.279 56.609 56.287 0.072 0.000 0.775 151 K CB -2.334 30.133 32.500 -0.056 0.000 1.253 151 K HN 0.165 nan 8.250 nan 0.000 0.486 152 I N 1.305 121.991 120.570 0.192 0.000 2.496 152 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 152 I C 1.970 178.270 176.117 0.305 0.000 1.080 152 I CA 0.310 61.737 61.300 0.210 0.000 1.404 152 I CB 0.396 38.509 38.000 0.189 0.000 1.403 152 I HN 0.243 nan 8.210 nan 0.000 0.539 153 H N 3.392 122.501 119.070 0.065 0.000 2.740 153 H HA 0.165 4.721 4.556 -0.000 0.000 0.265 153 H C 1.356 176.701 175.328 0.029 0.000 0.978 153 H CA 0.026 56.097 56.048 0.038 0.000 1.198 153 H CB 1.347 31.126 29.762 0.028 0.000 1.467 153 H HN 0.764 nan 8.280 nan 0.000 0.511 154 G N 1.076 109.961 108.800 0.141 0.000 2.783 154 G HA2 0.223 4.183 3.960 -0.000 0.000 0.182 154 G HA3 0.223 4.183 3.960 -0.000 0.000 0.182 154 G C 0.161 175.075 174.900 0.024 0.000 1.516 154 G CA 0.059 45.197 45.100 0.064 0.000 1.079 154 G HN 0.120 nan 8.290 nan 0.000 0.573 155 V N -0.718 119.179 119.914 -0.028 0.000 2.872 155 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 155 V C -0.230 175.757 176.094 -0.179 0.000 1.072 155 V CA -0.331 61.904 62.300 -0.108 0.000 1.148 155 V CB 1.179 32.865 31.823 -0.229 0.000 0.954 155 V HN 0.733 nan 8.190 nan 0.000 0.490 156 N N 3.321 121.904 118.700 -0.196 0.000 2.629 156 N HA 0.494 5.234 4.740 -0.000 0.000 0.277 156 N C -1.259 174.224 175.510 -0.046 0.000 1.188 156 N CA -0.588 52.384 53.050 -0.129 0.000 0.835 156 N CB 1.133 39.622 38.487 0.004 0.000 1.420 156 N HN 0.989 nan 8.380 nan 0.000 0.542 157 Y N -1.023 119.298 120.300 0.035 0.000 2.779 157 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 157 Y C -1.218 174.701 175.900 0.031 0.000 1.252 157 Y CA -1.198 56.919 58.100 0.029 0.000 1.072 157 Y CB 0.295 38.769 38.460 0.022 0.000 1.343 157 Y HN 0.097 nan 8.280 nan 0.000 0.450 158 S N 2.085 117.969 115.700 0.307 0.000 2.475 158 S HA 0.678 5.148 4.470 -0.000 0.000 0.298 158 S C -0.651 174.089 174.600 0.233 0.000 1.119 158 S CA -0.712 57.612 58.200 0.206 0.000 1.085 158 S CB 0.836 64.114 63.200 0.129 0.000 1.028 158 S HN 0.464 nan 8.310 nan 0.000 0.489 159 I N 2.380 123.068 120.570 0.197 0.000 2.532 159 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 159 I C 0.295 176.478 176.117 0.109 0.000 1.014 159 I CA -0.200 61.184 61.300 0.141 0.000 1.340 159 I CB 1.120 39.211 38.000 0.151 0.000 1.422 159 I HN 0.463 nan 8.210 nan 0.000 0.528 160 S N 3.282 119.031 115.700 0.081 0.000 2.647 160 S HA 0.474 4.944 4.470 -0.000 0.000 0.300 160 S C -0.071 174.577 174.600 0.080 0.000 1.129 160 S CA -0.617 57.632 58.200 0.082 0.000 1.029 160 S CB 1.491 64.733 63.200 0.069 0.000 1.007 160 S HN 0.706 nan 8.310 nan 0.000 0.484 161 S N 1.057 116.826 115.700 0.115 0.000 2.686 161 S HA 0.667 5.137 4.470 -0.000 0.000 0.223 161 S C 0.543 175.227 174.600 0.140 0.000 0.885 161 S CA -0.043 58.239 58.200 0.137 0.000 1.115 161 S CB -0.130 63.201 63.200 0.219 0.000 1.459 161 S HN 1.596 nan 8.310 nan 0.000 0.444 162 A N 0.677 123.562 122.820 0.109 0.000 5.391 162 A HA -0.321 3.999 4.320 -0.000 0.000 0.315 162 A C 1.577 179.190 177.584 0.047 0.000 1.874 162 A CA 1.115 53.200 52.037 0.081 0.000 0.714 162 A CB -2.078 16.980 19.000 0.097 0.000 1.335 162 A HN 1.373 nan 8.150 nan 0.000 0.382 163 C N 0.478 119.783 119.300 0.007 0.000 2.539 163 C HA 0.433 4.893 4.460 -0.000 0.000 0.271 163 C C 2.589 177.601 174.990 0.036 0.000 1.412 163 C CA 0.901 59.942 59.018 0.039 0.000 1.729 163 C CB -1.756 26.043 27.740 0.099 0.000 1.739 163 C HN 1.274 nan 8.230 nan 0.000 0.570 164 A N -0.191 122.642 122.820 0.022 0.000 2.308 164 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 164 A C 1.942 179.542 177.584 0.026 0.000 1.216 164 A CA 0.741 52.751 52.037 -0.045 0.000 0.864 164 A CB -0.532 18.459 19.000 -0.016 0.000 0.902 164 A HN 0.437 nan 8.150 nan 0.000 0.499 165 T N 1.310 115.918 114.554 0.090 0.000 2.597 165 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 165 T C 2.304 177.051 174.700 0.078 0.000 1.053 165 T CA 2.531 64.703 62.100 0.120 0.000 1.165 165 T CB -0.369 68.550 68.868 0.085 0.000 0.863 165 T HN 0.795 nan 8.240 nan 0.000 0.427 166 S N 1.360 117.069 115.700 0.015 0.000 2.453 166 S HA 0.218 4.688 4.470 -0.000 0.000 0.231 166 S C 2.309 176.872 174.600 -0.061 0.000 1.005 166 S CA 0.708 58.898 58.200 -0.017 0.000 0.949 166 S CB -0.385 62.794 63.200 -0.036 0.000 0.774 166 S HN 0.522 nan 8.310 nan 0.000 0.510 167 A N 2.552 125.311 122.820 -0.101 0.000 1.873 167 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 167 A C 2.143 179.636 177.584 -0.152 0.000 1.186 167 A CA 1.369 53.308 52.037 -0.164 0.000 0.616 167 A CB -1.100 17.756 19.000 -0.240 0.000 0.823 167 A HN 0.627 nan 8.150 nan 0.000 0.442 168 H N -0.718 118.361 119.070 0.014 0.000 2.421 168 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 168 H C 2.397 177.699 175.328 -0.042 0.000 1.087 168 H CA 1.421 57.498 56.048 0.050 0.000 1.330 168 H CB -0.620 29.210 29.762 0.113 0.000 1.388 168 H HN 0.542 nan 8.280 nan 0.000 0.526 169 C N 0.595 119.939 119.300 0.073 0.000 2.432 169 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 169 C C 3.013 177.952 174.990 -0.084 0.000 1.249 169 C CA 0.534 59.563 59.018 0.018 0.000 1.725 169 C CB -1.079 26.669 27.740 0.013 0.000 2.028 169 C HN 0.430 nan 8.230 nan 0.000 0.477 170 I N 1.130 121.616 120.570 -0.141 0.000 2.226 170 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 170 I C 2.738 178.645 176.117 -0.350 0.000 1.100 170 I CA 1.819 62.996 61.300 -0.204 0.000 1.374 170 I CB -0.940 36.945 38.000 -0.191 0.000 1.057 170 I HN 0.446 nan 8.210 nan 0.000 0.413 171 G N 0.627 109.048 108.800 -0.633 0.000 2.418 171 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 171 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 171 G C 1.464 175.938 174.900 -0.711 0.000 1.158 171 G CA 0.700 44.934 45.100 -1.444 0.000 0.771 171 G HN 0.356 nan 8.290 nan 0.000 0.545 172 N N 0.994 119.520 118.700 -0.290 0.000 2.166 172 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 172 N C 2.608 178.093 175.510 -0.041 0.000 1.019 172 N CA 1.076 54.114 53.050 -0.020 0.000 0.856 172 N CB -0.148 38.409 38.487 0.116 0.000 0.993 172 N HN 0.327 nan 8.380 nan 0.000 0.426 173 A N 1.022 123.778 122.820 -0.107 0.000 1.902 173 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 173 A C 2.518 180.038 177.584 -0.107 0.000 1.181 173 A CA 1.126 53.096 52.037 -0.111 0.000 0.623 173 A CB -0.753 18.163 19.000 -0.139 0.000 0.818 173 A HN 0.094 nan 8.150 nan 0.000 0.443 174 V N 0.176 120.006 119.914 -0.139 0.000 2.332 174 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 174 V C 2.407 178.483 176.094 -0.029 0.000 1.055 174 V CA 2.368 64.613 62.300 -0.092 0.000 1.038 174 V CB -0.885 30.872 31.823 -0.109 0.000 0.651 174 V HN 0.653 nan 8.190 nan 0.000 0.450 175 E N -0.536 119.664 120.200 0.000 0.000 2.118 175 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 175 E C 2.385 179.004 176.600 0.032 0.000 0.992 175 E CA 1.212 57.645 56.400 0.055 0.000 0.804 175 E CB -0.162 29.603 29.700 0.107 0.000 0.741 175 E HN 0.562 nan 8.360 nan 0.000 0.458 176 Q N 0.142 119.950 119.800 0.013 0.000 2.124 176 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 176 Q C 2.259 178.249 176.000 -0.017 0.000 0.977 176 Q CA 0.978 56.784 55.803 0.004 0.000 0.850 176 Q CB -0.174 28.555 28.738 -0.015 0.000 0.901 176 Q HN 0.294 nan 8.270 nan 0.000 0.429 177 I N 1.028 121.577 120.570 -0.035 0.000 2.202 177 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 177 I C 2.419 178.527 176.117 -0.015 0.000 1.091 177 I CA 1.322 62.597 61.300 -0.041 0.000 1.368 177 I CB -0.377 37.588 38.000 -0.058 0.000 1.058 177 I HN 0.187 nan 8.210 nan 0.000 0.410 178 Q N -0.216 119.584 119.800 0.000 0.000 2.124 178 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 178 Q C 2.170 178.180 176.000 0.016 0.000 0.977 178 Q CA 1.262 57.074 55.803 0.015 0.000 0.850 178 Q CB -0.229 28.529 28.738 0.033 0.000 0.901 178 Q HN 0.470 nan 8.270 nan 0.000 0.429 179 L N -0.705 120.529 121.223 0.018 0.000 2.551 179 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 179 L C 1.235 178.112 176.870 0.011 0.000 1.153 179 L CA 0.508 55.359 54.840 0.019 0.000 0.851 179 L CB -0.233 41.841 42.059 0.026 0.000 0.959 179 L HN 0.446 nan 8.230 nan 0.000 0.451 180 G N -0.030 108.772 108.800 0.003 0.000 2.148 180 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 180 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 180 G C 1.014 175.912 174.900 -0.005 0.000 0.981 180 G CA 0.619 45.718 45.100 -0.002 0.000 0.670 180 G HN 0.396 nan 8.290 nan 0.000 0.528 181 K N -0.878 119.520 120.400 -0.004 0.000 2.243 181 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 181 K C 0.946 177.536 176.600 -0.017 0.000 1.051 181 K CA 0.795 57.081 56.287 -0.001 0.000 0.970 181 K CB 0.066 32.575 32.500 0.014 0.000 0.755 181 K HN 0.410 nan 8.250 nan 0.000 0.465 182 Q N -0.196 119.580 119.800 -0.041 0.000 2.389 182 Q HA 0.136 4.476 4.340 -0.000 0.000 0.277 182 Q C -0.507 175.420 176.000 -0.120 0.000 1.082 182 Q CA -0.340 55.418 55.803 -0.075 0.000 0.810 182 Q CB 2.039 30.725 28.738 -0.086 0.000 1.374 182 Q HN -0.037 nan 8.270 nan 0.000 0.422 183 D N 0.399 120.686 120.400 -0.188 0.000 2.277 183 D HA 0.230 4.870 4.640 -0.000 0.000 0.209 183 D C 0.276 176.347 176.300 -0.381 0.000 0.970 183 D CA 0.899 54.701 54.000 -0.330 0.000 0.874 183 D CB 1.131 41.589 40.800 -0.571 0.000 0.982 183 D HN 0.367 nan 8.370 nan 0.000 0.504 184 I N 0.649 121.016 120.570 -0.338 0.000 2.619 184 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 184 I C -1.162 174.743 176.117 -0.354 0.000 1.100 184 I CA -0.757 60.312 61.300 -0.384 0.000 1.043 184 I CB 3.279 41.006 38.000 -0.456 0.000 1.239 184 I HN -0.405 nan 8.210 nan 0.000 0.420 185 V N 5.885 125.571 119.914 -0.380 0.000 2.577 185 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 185 V C -0.659 175.208 176.094 -0.380 0.000 1.042 185 V CA -0.640 61.477 62.300 -0.304 0.000 0.872 185 V CB 1.726 33.437 31.823 -0.186 0.000 0.998 185 V HN 0.363 nan 8.190 nan 0.000 0.423 186 F N 3.303 123.151 119.950 -0.170 0.000 2.438 186 F HA 0.668 5.195 4.527 -0.000 0.000 0.356 186 F C 0.729 176.426 175.800 -0.171 0.000 1.099 186 F CA 0.046 57.927 58.000 -0.198 0.000 1.185 186 F CB 1.081 39.921 39.000 -0.268 0.000 1.115 186 F HN 0.581 nan 8.300 nan 0.000 0.526 187 A N 2.359 125.173 122.820 -0.010 0.000 2.414 187 A HA 0.930 5.250 4.320 -0.000 0.000 0.306 187 A C -0.046 177.508 177.584 -0.051 0.000 1.054 187 A CA 0.104 52.112 52.037 -0.049 0.000 0.724 187 A CB 1.508 20.451 19.000 -0.094 0.000 1.267 187 A HN 1.065 nan 8.150 nan 0.000 0.418 188 G N -0.224 108.552 108.800 -0.041 0.000 2.564 188 G HA2 0.728 4.688 3.960 -0.000 0.000 0.139 188 G HA3 0.728 4.688 3.960 -0.000 0.000 0.139 188 G C -0.082 174.808 174.900 -0.016 0.000 1.147 188 G CA 0.480 45.553 45.100 -0.044 0.000 1.031 188 G HN 2.415 nan 8.290 nan 0.000 0.482 189 G N -2.080 106.716 108.800 -0.006 0.000 2.322 189 G HA2 0.793 4.753 3.960 -0.000 0.000 0.295 189 G HA3 0.793 4.753 3.960 -0.000 0.000 0.295 189 G C -0.536 174.392 174.900 0.046 0.000 1.369 189 G CA 0.710 45.824 45.100 0.024 0.000 0.821 189 G HN 2.093 nan 8.290 nan 0.000 0.536 190 G N -1.278 107.567 108.800 0.075 0.000 2.692 190 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 190 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 190 G C -1.942 173.033 174.900 0.125 0.000 1.423 190 G CA -0.325 44.851 45.100 0.128 0.000 0.843 190 G HN 0.701 nan 8.290 nan 0.000 0.486 191 E N -0.215 120.096 120.200 0.185 0.000 2.311 191 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 191 E C -0.153 176.578 176.600 0.218 0.000 0.905 191 E CA -0.675 55.809 56.400 0.141 0.000 0.778 191 E CB 1.484 31.228 29.700 0.073 0.000 1.240 191 E HN 0.709 nan 8.360 nan 0.000 0.410 192 E N 3.130 123.416 120.200 0.144 0.000 2.369 192 E HA 0.375 4.725 4.350 -0.000 0.000 0.255 192 E C -0.778 175.888 176.600 0.109 0.000 1.172 192 E CA -0.772 55.710 56.400 0.136 0.000 0.932 192 E CB 1.077 30.805 29.700 0.048 0.000 1.040 192 E HN 0.254 nan 8.360 nan 0.000 0.454 193 L N 2.012 123.276 121.223 0.069 0.000 2.376 193 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 193 L C -1.446 175.460 176.870 0.060 0.000 0.987 193 L CA -0.381 54.463 54.840 0.007 0.000 0.828 193 L CB 1.096 43.025 42.059 -0.217 0.000 1.249 193 L HN 0.931 nan 8.230 nan 0.000 0.409 194 C N 2.361 121.767 119.300 0.176 0.000 3.181 194 C HA 0.386 4.846 4.460 -0.000 0.000 0.362 194 C C 1.052 176.144 174.990 0.169 0.000 1.125 194 C CA -1.017 58.092 59.018 0.151 0.000 1.265 194 C CB 0.447 28.142 27.740 -0.075 0.000 1.632 194 C HN 1.093 nan 8.230 nan 0.000 0.525 195 W N 1.446 122.864 121.300 0.197 0.000 2.350 195 W HA -0.046 4.614 4.660 -0.000 0.000 0.289 195 W C 1.008 177.595 176.519 0.113 0.000 1.215 195 W CA 2.013 59.434 57.345 0.126 0.000 1.236 195 W CB -0.984 28.509 29.460 0.055 0.000 1.130 195 W HN 0.882 nan 8.180 nan 0.000 0.541 196 E N 0.807 120.382 120.200 -1.041 0.000 2.097 196 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 196 E C 2.342 178.782 176.600 -0.267 0.000 1.000 196 E CA 2.694 58.507 56.400 -0.979 0.000 0.804 196 E CB -0.726 28.447 29.700 -0.878 0.000 0.740 196 E HN 0.392 nan 8.360 nan 0.000 0.454 197 M N -0.545 118.995 119.600 -0.100 0.000 2.325 197 M HA 0.094 4.574 4.480 -0.000 0.000 0.265 197 M C 2.059 178.526 176.300 0.278 0.000 1.094 197 M CA 1.281 56.640 55.300 0.099 0.000 1.161 197 M CB 0.126 32.814 32.600 0.147 0.000 1.358 197 M HN 0.148 nan 8.290 nan 0.000 0.446 198 A N 0.253 123.238 122.820 0.276 0.000 1.933 198 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 198 A C 2.316 180.095 177.584 0.325 0.000 1.175 198 A CA 1.675 53.922 52.037 0.349 0.000 0.628 198 A CB -1.682 17.487 19.000 0.281 0.000 0.814 198 A HN 0.871 nan 8.150 nan 0.000 0.444 199 C N -0.518 118.949 119.300 0.279 0.000 2.419 199 C HA -0.026 4.434 4.460 -0.000 0.000 0.281 199 C C 2.113 177.206 174.990 0.171 0.000 1.336 199 C CA 0.949 60.112 59.018 0.242 0.000 1.770 199 C CB -1.492 26.441 27.740 0.321 0.000 1.929 199 C HN 0.654 nan 8.230 nan 0.000 0.509 200 E N 0.463 120.740 120.200 0.129 0.000 2.106 200 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 200 E C 1.749 178.323 176.600 -0.045 0.000 0.984 200 E CA 1.347 57.744 56.400 -0.005 0.000 0.806 200 E CB -0.315 29.311 29.700 -0.124 0.000 0.750 200 E HN 0.757 nan 8.360 nan 0.000 0.458 201 F N 1.314 121.340 119.950 0.127 0.000 2.163 201 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 201 F C 2.238 178.061 175.800 0.038 0.000 1.094 201 F CA 1.099 59.175 58.000 0.126 0.000 1.290 201 F CB -0.186 38.875 39.000 0.102 0.000 1.017 201 F HN -0.033 nan 8.300 nan 0.000 0.483 202 D N 0.232 120.751 120.400 0.199 0.000 2.144 202 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 202 D C 2.228 178.575 176.300 0.079 0.000 0.984 202 D CA 1.238 55.295 54.000 0.096 0.000 0.834 202 D CB -0.229 40.624 40.800 0.088 0.000 0.955 202 D HN 0.171 nan 8.370 nan 0.000 0.465 203 A N 0.063 122.932 122.820 0.081 0.000 2.067 203 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 203 A C 2.071 179.680 177.584 0.042 0.000 1.158 203 A CA 1.250 53.320 52.037 0.054 0.000 0.661 203 A CB -0.564 18.464 19.000 0.047 0.000 0.801 203 A HN 0.380 nan 8.150 nan 0.000 0.452 204 M N -1.595 118.039 119.600 0.057 0.000 2.495 204 M HA 0.344 4.824 4.480 -0.000 0.000 0.237 204 M C 1.177 177.520 176.300 0.071 0.000 1.131 204 M CA 0.689 56.019 55.300 0.050 0.000 1.032 204 M CB 0.181 32.807 32.600 0.043 0.000 1.513 204 M HN 0.460 nan 8.290 nan 0.000 0.488 205 G N 0.825 109.668 108.800 0.073 0.000 2.136 205 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 205 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 205 G C 0.806 175.754 174.900 0.080 0.000 0.989 205 G CA 0.257 45.394 45.100 0.061 0.000 0.682 205 G HN 0.620 nan 8.290 nan 0.000 0.522 206 A N -0.846 122.043 122.820 0.116 0.000 2.132 206 A HA 0.653 4.973 4.320 -0.000 0.000 0.213 206 A C 1.224 178.730 177.584 -0.130 0.000 1.154 206 A CA 0.760 52.890 52.037 0.155 0.000 0.753 206 A CB 0.124 19.396 19.000 0.453 0.000 0.826 206 A HN 0.639 nan 8.150 nan 0.000 0.469 207 L N -0.159 120.938 121.223 -0.210 0.000 2.334 207 L HA 0.357 4.696 4.340 -0.000 0.000 0.275 207 L C 0.653 177.446 176.870 -0.128 0.000 1.036 207 L CA -0.618 54.010 54.840 -0.354 0.000 0.807 207 L CB 1.653 43.529 42.059 -0.306 0.000 1.231 207 L HN 0.148 nan 8.230 nan 0.000 0.438 208 S N 0.153 115.804 115.700 -0.082 0.000 2.549 208 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 208 S C 0.783 175.382 174.600 -0.003 0.000 1.314 208 S CA 0.222 58.441 58.200 0.032 0.000 1.062 208 S CB 0.423 63.688 63.200 0.108 0.000 0.865 208 S HN 0.832 nan 8.310 nan 0.000 0.498 209 T N 1.440 115.988 114.554 -0.009 0.000 3.009 209 T HA 0.336 4.686 4.350 -0.000 0.000 0.267 209 T C 0.903 175.522 174.700 -0.135 0.000 0.942 209 T CA -0.413 61.629 62.100 -0.095 0.000 0.883 209 T CB -0.105 68.701 68.868 -0.105 0.000 1.192 209 T HN 0.585 nan 8.240 nan 0.000 0.524 210 K N 0.154 120.454 120.400 -0.166 0.000 2.404 210 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 210 K C -0.276 175.979 176.600 -0.574 0.000 1.023 210 K CA 0.321 56.364 56.287 -0.407 0.000 1.094 210 K CB 0.173 32.335 32.500 -0.563 0.000 0.841 210 K HN 0.432 nan 8.250 nan 0.000 0.523 211 Y N -0.263 120.027 120.300 -0.015 0.000 2.716 211 Y HA 0.200 4.749 4.550 -0.000 0.000 0.260 211 Y C 0.835 176.749 175.900 0.024 0.000 1.141 211 Y CA -0.667 57.437 58.100 0.007 0.000 1.168 211 Y CB 0.121 38.593 38.460 0.020 0.000 1.189 211 Y HN 0.001 nan 8.280 nan 0.000 0.549 212 N N 0.574 119.327 118.700 0.089 0.000 2.289 212 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 212 N C 0.831 176.451 175.510 0.183 0.000 1.016 212 N CA 1.375 54.511 53.050 0.143 0.000 0.872 212 N CB 0.038 38.580 38.487 0.090 0.000 0.973 212 N HN 0.426 nan 8.380 nan 0.000 0.433 213 D N -0.224 120.240 120.400 0.105 0.000 2.312 213 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 213 D C 0.486 176.833 176.300 0.078 0.000 0.964 213 D CA 0.867 54.905 54.000 0.063 0.000 0.877 213 D CB -0.010 40.805 40.800 0.025 0.000 0.924 213 D HN 0.325 nan 8.370 nan 0.000 0.515 214 T N -2.420 112.209 114.554 0.126 0.000 3.410 214 T HA 0.347 4.697 4.350 -0.000 0.000 0.328 214 T C -2.382 172.396 174.700 0.130 0.000 1.567 214 T CA -1.679 60.491 62.100 0.116 0.000 1.626 214 T CB 1.869 70.808 68.868 0.120 0.000 0.939 214 T HN -0.277 nan 8.240 nan 0.000 0.656 215 P HA -0.089 nan 4.420 nan 0.000 0.216 215 P C 1.311 178.670 177.300 0.098 0.000 1.150 215 P CA 1.081 64.269 63.100 0.147 0.000 0.837 215 P CB 0.159 31.969 31.700 0.182 0.000 0.786 216 E N -0.544 119.700 120.200 0.073 0.000 2.418 216 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 216 E C 1.312 177.912 176.600 -0.001 0.000 1.026 216 E CA 0.685 57.109 56.400 0.039 0.000 0.862 216 E CB -0.212 29.508 29.700 0.033 0.000 0.799 216 E HN 0.388 nan 8.360 nan 0.000 0.518 217 K N -0.256 120.133 120.400 -0.017 0.000 2.358 217 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 217 K C 1.696 178.132 176.600 -0.273 0.000 1.030 217 K CA 0.203 56.421 56.287 -0.115 0.000 1.097 217 K CB 0.723 33.168 32.500 -0.091 0.000 0.862 217 K HN -0.026 nan 8.250 nan 0.000 0.534 218 A N 1.120 123.860 122.820 -0.134 0.000 1.898 218 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 218 A C 1.342 178.845 177.584 -0.136 0.000 1.181 218 A CA 1.051 53.011 52.037 -0.128 0.000 0.620 218 A CB -0.037 19.020 19.000 0.096 0.000 0.819 218 A HN 0.148 nan 8.150 nan 0.000 0.442 219 S N 0.472 116.131 115.700 -0.068 0.000 2.430 219 S HA 0.459 4.929 4.470 -0.000 0.000 0.289 219 S C 0.308 174.853 174.600 -0.092 0.000 1.143 219 S CA -0.630 57.545 58.200 -0.041 0.000 1.067 219 S CB -0.028 63.173 63.200 0.002 0.000 0.964 219 S HN 0.511 nan 8.310 nan 0.000 0.485 220 R N 2.639 123.077 120.500 -0.104 0.000 2.533 220 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 220 R C -0.802 175.432 176.300 -0.109 0.000 1.303 220 R CA -0.612 55.422 56.100 -0.111 0.000 1.429 220 R CB -1.112 29.091 30.300 -0.161 0.000 1.361 220 R HN 0.464 nan 8.270 nan 0.000 0.745 221 T N 2.018 116.462 114.554 -0.183 0.000 2.891 221 T HA -0.079 4.271 4.350 -0.000 0.000 0.296 221 T C -0.021 174.463 174.700 -0.361 0.000 1.025 221 T CA 1.099 62.958 62.100 -0.402 0.000 1.149 221 T CB -0.130 68.376 68.868 -0.604 0.000 1.007 221 T HN 0.511 nan 8.240 nan 0.000 0.528 222 Y N -1.334 118.976 120.300 0.016 0.000 4.894 222 Y HA -0.219 4.331 4.550 -0.000 0.000 0.270 222 Y C 0.736 176.639 175.900 0.004 0.000 0.930 222 Y CA 0.467 58.575 58.100 0.012 0.000 1.814 222 Y CB -2.306 36.160 38.460 0.011 0.000 1.235 222 Y HN 0.784 nan 8.280 nan 0.000 0.480 223 D N 0.610 121.063 120.400 0.089 0.000 2.382 223 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 223 D C 1.314 177.626 176.300 0.021 0.000 1.120 223 D CA 0.822 54.859 54.000 0.061 0.000 0.890 223 D CB 1.244 42.068 40.800 0.040 0.000 1.201 223 D HN 0.288 nan 8.370 nan 0.000 0.433 224 A N 3.190 125.981 122.820 -0.049 0.000 2.076 224 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 224 A C 1.169 178.530 177.584 -0.371 0.000 1.160 224 A CA 1.434 53.333 52.037 -0.230 0.000 0.653 224 A CB -0.571 18.210 19.000 -0.365 0.000 0.801 224 A HN 0.800 nan 8.150 nan 0.000 0.455 225 H N -0.739 118.390 119.070 0.098 0.000 2.486 225 H HA 0.185 4.741 4.556 -0.000 0.000 0.284 225 H C 0.538 175.979 175.328 0.189 0.000 1.103 225 H CA -0.336 55.800 56.048 0.146 0.000 1.089 225 H CB 0.095 29.970 29.762 0.189 0.000 1.603 225 H HN 0.594 nan 8.280 nan 0.000 0.557 226 R N 1.614 122.208 120.500 0.157 0.000 2.756 226 R HA -0.013 4.327 4.340 -0.000 0.000 0.264 226 R C -0.436 175.973 176.300 0.181 0.000 1.026 226 R CA 0.637 56.818 56.100 0.134 0.000 1.121 226 R CB 0.434 30.766 30.300 0.053 0.000 0.999 226 R HN 0.273 nan 8.270 nan 0.000 0.449 227 D N 0.460 120.979 120.400 0.198 0.000 2.785 227 D HA 0.218 4.858 4.640 -0.000 0.000 0.324 227 D C 0.054 176.429 176.300 0.127 0.000 1.523 227 D CA 0.124 54.225 54.000 0.170 0.000 0.789 227 D CB 0.353 41.266 40.800 0.187 0.000 1.171 227 D HN 0.924 nan 8.370 nan 0.000 0.447 228 G N 0.443 109.320 108.800 0.128 0.000 2.392 228 G HA2 0.220 4.180 3.960 -0.000 0.000 0.677 228 G HA3 0.220 4.180 3.960 -0.000 0.000 0.677 228 G C -0.547 174.439 174.900 0.144 0.000 1.334 228 G CA -0.672 44.501 45.100 0.121 0.000 0.961 228 G HN 0.335 nan 8.290 nan 0.000 0.616 229 F N -0.589 119.414 119.950 0.089 0.000 2.375 229 F HA 0.808 5.335 4.527 -0.000 0.000 0.313 229 F C 0.286 176.120 175.800 0.057 0.000 1.176 229 F CA -1.368 56.670 58.000 0.063 0.000 1.142 229 F CB 1.172 40.235 39.000 0.104 0.000 1.275 229 F HN 0.401 nan 8.300 nan 0.000 0.544 230 V N 4.006 124.120 119.914 0.334 0.000 2.347 230 V HA 0.281 4.401 4.120 -0.000 0.000 0.280 230 V C 0.173 176.478 176.094 0.352 0.000 1.021 230 V CA -0.844 61.579 62.300 0.206 0.000 0.847 230 V CB 1.125 33.043 31.823 0.158 0.000 0.990 230 V HN 0.849 nan 8.190 nan 0.000 0.444 231 I N 4.493 125.215 120.570 0.253 0.000 2.779 231 I HA 0.590 4.760 4.170 -0.000 0.000 0.285 231 I C 0.450 176.690 176.117 0.205 0.000 1.134 231 I CA 0.441 61.908 61.300 0.278 0.000 1.398 231 I CB 1.038 39.137 38.000 0.164 0.000 1.404 231 I HN 0.791 nan 8.210 nan 0.000 0.587 232 A N 4.501 127.384 122.820 0.106 0.000 2.594 232 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 232 A C -0.707 176.855 177.584 -0.037 0.000 1.105 232 A CA -0.135 51.915 52.037 0.021 0.000 0.694 232 A CB 1.329 20.345 19.000 0.025 0.000 1.291 232 A HN 0.845 nan 8.150 nan 0.000 0.410 233 G N -1.602 107.129 108.800 -0.114 0.000 2.658 233 G HA2 0.937 4.897 3.960 -0.000 0.000 0.292 233 G HA3 0.937 4.897 3.960 -0.000 0.000 0.292 233 G C -0.046 174.706 174.900 -0.247 0.000 1.320 233 G CA -0.217 44.824 45.100 -0.097 0.000 0.933 233 G HN 2.265 nan 8.290 nan 0.000 0.476 234 G N -1.955 106.673 108.800 -0.287 0.000 2.339 234 G HA2 0.620 4.580 3.960 -0.000 0.000 0.275 234 G HA3 0.620 4.580 3.960 -0.000 0.000 0.275 234 G C -0.393 174.434 174.900 -0.122 0.000 1.323 234 G CA 0.237 45.011 45.100 -0.543 0.000 0.927 234 G HN 1.947 nan 8.290 nan 0.000 0.486 235 G N -1.794 106.950 108.800 -0.095 0.000 2.692 235 G HA2 0.974 4.934 3.960 -0.000 0.000 0.291 235 G HA3 0.974 4.934 3.960 -0.000 0.000 0.291 235 G C -0.425 174.456 174.900 -0.032 0.000 1.423 235 G CA 0.352 45.468 45.100 0.027 0.000 0.843 235 G HN 2.026 nan 8.290 nan 0.000 0.486 236 G N -0.478 108.301 108.800 -0.034 0.000 2.720 236 G HA2 0.629 4.589 3.960 -0.000 0.000 0.295 236 G HA3 0.629 4.589 3.960 -0.000 0.000 0.295 236 G C -1.313 173.546 174.900 -0.068 0.000 1.437 236 G CA -0.649 44.406 45.100 -0.075 0.000 0.886 236 G HN 0.550 nan 8.290 nan 0.000 0.509 237 M N 0.888 120.439 119.600 -0.082 0.000 2.371 237 M HA 0.503 4.982 4.480 -0.000 0.000 0.287 237 M C -0.317 175.934 176.300 -0.081 0.000 1.149 237 M CA -0.888 54.367 55.300 -0.075 0.000 0.929 237 M CB 1.436 33.983 32.600 -0.088 0.000 1.683 237 M HN 0.870 nan 8.290 nan 0.000 0.470 238 V N 0.349 120.218 119.914 -0.075 0.000 2.864 238 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 238 V C -0.563 175.487 176.094 -0.074 0.000 1.073 238 V CA -0.880 61.367 62.300 -0.088 0.000 0.956 238 V CB 2.014 33.761 31.823 -0.127 0.000 1.023 238 V HN 0.543 nan 8.190 nan 0.000 0.435 239 V N 3.646 123.504 119.914 -0.094 0.000 2.348 239 V HA 0.358 4.478 4.120 -0.000 0.000 0.270 239 V C 0.116 176.086 176.094 -0.206 0.000 1.037 239 V CA -0.320 61.844 62.300 -0.227 0.000 0.872 239 V CB 1.094 32.797 31.823 -0.200 0.000 1.002 239 V HN 0.732 nan 8.190 nan 0.000 0.464 240 V N 5.189 124.949 119.914 -0.256 0.000 2.383 240 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 240 V C 0.043 176.008 176.094 -0.217 0.000 1.036 240 V CA -0.320 61.865 62.300 -0.192 0.000 0.889 240 V CB 1.368 33.087 31.823 -0.174 0.000 0.985 240 V HN 0.965 nan 8.190 nan 0.000 0.459 241 E N 2.865 122.975 120.200 -0.149 0.000 2.314 241 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 241 E C -0.724 175.826 176.600 -0.083 0.000 0.884 241 E CA -0.699 55.618 56.400 -0.139 0.000 0.753 241 E CB 1.778 31.426 29.700 -0.087 0.000 1.213 241 E HN 0.707 nan 8.360 nan 0.000 0.432 242 E N 3.641 123.790 120.200 -0.085 0.000 2.392 242 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 242 E C 0.643 177.253 176.600 0.017 0.000 1.024 242 E CA -0.063 56.317 56.400 -0.033 0.000 0.903 242 E CB 1.145 30.824 29.700 -0.034 0.000 0.963 242 E HN 0.626 nan 8.360 nan 0.000 0.432 243 L N 5.213 126.441 121.223 0.008 0.000 2.017 243 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 243 L C 1.933 178.816 176.870 0.020 0.000 1.073 243 L CA 1.814 56.658 54.840 0.007 0.000 0.745 243 L CB -0.383 41.673 42.059 -0.004 0.000 0.894 243 L HN 0.537 nan 8.230 nan 0.000 0.432 244 E N -0.868 119.349 120.200 0.029 0.000 2.118 244 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 244 E C 2.185 178.806 176.600 0.035 0.000 0.992 244 E CA 1.408 57.823 56.400 0.024 0.000 0.804 244 E CB -0.688 29.026 29.700 0.024 0.000 0.741 244 E HN 0.680 nan 8.360 nan 0.000 0.458 245 H N 0.608 119.662 119.070 -0.026 0.000 2.353 245 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 245 H C 1.889 177.199 175.328 -0.029 0.000 1.090 245 H CA 1.706 57.738 56.048 -0.026 0.000 1.327 245 H CB 0.192 29.935 29.762 -0.032 0.000 1.383 245 H HN 0.127 nan 8.280 nan 0.000 0.508 246 A N 1.283 124.161 122.820 0.097 0.000 1.858 246 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 246 A C 2.882 180.449 177.584 -0.029 0.000 1.190 246 A CA 1.338 53.394 52.037 0.031 0.000 0.617 246 A CB -0.959 18.052 19.000 0.019 0.000 0.827 246 A HN 0.416 nan 8.150 nan 0.000 0.443 247 L N -0.746 120.460 121.223 -0.028 0.000 2.079 247 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 247 L C 3.063 179.901 176.870 -0.053 0.000 1.081 247 L CA 1.057 55.874 54.840 -0.038 0.000 0.752 247 L CB -0.554 41.487 42.059 -0.029 0.000 0.896 247 L HN 0.457 nan 8.230 nan 0.000 0.433 248 A N 0.962 123.738 122.820 -0.075 0.000 1.930 248 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 248 A C 2.264 179.789 177.584 -0.100 0.000 1.175 248 A CA 1.601 53.584 52.037 -0.090 0.000 0.627 248 A CB -0.477 18.453 19.000 -0.117 0.000 0.815 248 A HN 0.566 nan 8.150 nan 0.000 0.443 249 R N -1.000 119.425 120.500 -0.125 0.000 2.334 249 R HA 0.321 4.661 4.340 -0.000 0.000 0.220 249 R C 0.968 177.238 176.300 -0.051 0.000 0.917 249 R CA 0.682 56.722 56.100 -0.099 0.000 1.073 249 R CB -0.646 29.575 30.300 -0.132 0.000 1.056 249 R HN 0.730 nan 8.270 nan 0.000 0.506 250 G N 0.818 109.592 108.800 -0.044 0.000 2.221 250 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 250 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 250 G C 0.332 175.224 174.900 -0.013 0.000 1.041 250 G CA 0.162 45.246 45.100 -0.026 0.000 0.807 250 G HN 0.730 nan 8.290 nan 0.000 0.502 251 A N 0.220 123.031 122.820 -0.015 0.000 2.520 251 A HA 0.439 4.759 4.320 -0.000 0.000 0.235 251 A C 0.772 178.356 177.584 -0.001 0.000 1.065 251 A CA 0.376 52.416 52.037 0.004 0.000 0.764 251 A CB 0.133 19.133 19.000 0.000 0.000 1.002 251 A HN 1.039 nan 8.150 nan 0.000 0.502 252 H N 2.225 121.245 119.070 -0.084 0.000 2.819 252 H HA 0.367 4.923 4.556 -0.000 0.000 0.303 252 H C -0.921 174.301 175.328 -0.178 0.000 1.058 252 H CA 0.051 56.005 56.048 -0.155 0.000 1.471 252 H CB 0.295 29.928 29.762 -0.216 0.000 1.480 252 H HN 0.483 nan 8.280 nan 0.000 0.517 253 I N 6.822 126.979 120.570 -0.689 0.000 2.330 253 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 253 I C 0.201 175.919 176.117 -0.666 0.000 1.001 253 I CA -0.607 60.400 61.300 -0.489 0.000 1.193 253 I CB 1.103 38.966 38.000 -0.228 0.000 1.345 253 I HN 0.661 nan 8.210 nan 0.000 0.461 254 Y N 5.103 125.177 120.300 -0.377 0.000 2.153 254 Y HA 0.176 4.725 4.550 -0.000 0.000 0.289 254 Y C 1.271 177.089 175.900 -0.138 0.000 1.127 254 Y CA 1.028 59.004 58.100 -0.208 0.000 1.131 254 Y CB 0.068 38.492 38.460 -0.060 0.000 0.995 254 Y HN 0.652 nan 8.280 nan 0.000 0.505 255 A N -0.781 122.075 122.820 0.059 0.000 2.597 255 A HA 0.382 4.702 4.320 -0.000 0.000 0.292 255 A C -1.433 176.151 177.584 -0.000 0.000 1.057 255 A CA -0.842 51.207 52.037 0.019 0.000 0.674 255 A CB 0.763 19.785 19.000 0.038 0.000 1.278 255 A HN 0.099 nan 8.150 nan 0.000 0.416 256 E N 0.938 121.133 120.200 -0.008 0.000 2.266 256 E HA 0.459 4.809 4.350 -0.000 0.000 0.277 256 E C -0.752 175.846 176.600 -0.004 0.000 1.018 256 E CA -0.677 55.717 56.400 -0.010 0.000 0.840 256 E CB 0.579 30.274 29.700 -0.009 0.000 1.082 256 E HN 0.457 nan 8.360 nan 0.000 0.395 257 I N 6.620 127.184 120.570 -0.010 0.000 2.294 257 I HA -0.017 4.153 4.170 -0.000 0.000 0.295 257 I C 1.134 177.262 176.117 0.018 0.000 1.098 257 I CA 0.139 61.438 61.300 -0.003 0.000 1.277 257 I CB 0.388 38.373 38.000 -0.025 0.000 1.434 257 I HN 0.474 nan 8.210 nan 0.000 0.498 258 V N 3.373 123.304 119.914 0.028 0.000 3.650 258 V HA 0.536 4.656 4.120 -0.000 0.000 0.271 258 V C 0.757 176.885 176.094 0.056 0.000 1.281 258 V CA 0.336 62.657 62.300 0.035 0.000 1.120 258 V CB 0.049 31.887 31.823 0.024 0.000 0.856 258 V HN 0.704 nan 8.190 nan 0.000 0.443 259 G N -0.563 108.283 108.800 0.076 0.000 2.759 259 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 259 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 259 G C -2.317 172.686 174.900 0.172 0.000 1.434 259 G CA -0.564 44.599 45.100 0.105 0.000 0.980 259 G HN 0.343 nan 8.290 nan 0.000 0.531 260 Y N 1.224 121.536 120.300 0.019 0.000 2.330 260 Y HA 0.677 5.227 4.550 -0.000 0.000 0.324 260 Y C -0.112 175.803 175.900 0.025 0.000 1.093 260 Y CA -1.167 56.941 58.100 0.013 0.000 1.103 260 Y CB 1.688 40.157 38.460 0.014 0.000 1.183 260 Y HN 0.844 nan 8.280 nan 0.000 0.433 261 G N 3.107 111.796 108.800 -0.184 0.000 2.388 261 G HA2 0.746 4.706 3.960 -0.000 0.000 0.330 261 G HA3 0.746 4.706 3.960 -0.000 0.000 0.330 261 G C -1.600 173.066 174.900 -0.389 0.000 1.142 261 G CA -0.564 44.363 45.100 -0.289 0.000 0.908 261 G HN 1.172 nan 8.290 nan 0.000 0.473 262 A N 1.492 124.110 122.820 -0.337 0.000 2.442 262 A HA 0.844 5.164 4.320 -0.000 0.000 0.284 262 A C -0.016 177.553 177.584 -0.025 0.000 1.058 262 A CA -0.038 51.961 52.037 -0.064 0.000 0.738 262 A CB 1.243 20.219 19.000 -0.040 0.000 1.242 262 A HN 1.550 nan 8.150 nan 0.000 0.421 263 T N -1.481 113.108 114.554 0.057 0.000 2.716 263 T HA 0.869 5.219 4.350 -0.000 0.000 0.286 263 T C -0.285 174.446 174.700 0.052 0.000 1.052 263 T CA -0.447 61.667 62.100 0.024 0.000 1.024 263 T CB 1.689 70.560 68.868 0.005 0.000 1.349 263 T HN 1.419 nan 8.240 nan 0.000 0.525 264 S N -1.036 114.677 115.700 0.022 0.000 2.547 264 S HA 0.464 4.933 4.470 -0.000 0.000 0.281 264 S C -0.315 174.290 174.600 0.007 0.000 1.118 264 S CA -0.606 57.608 58.200 0.024 0.000 0.947 264 S CB 1.619 64.825 63.200 0.010 0.000 1.053 264 S HN 0.684 nan 8.310 nan 0.000 0.482 265 D N 2.725 123.130 120.400 0.008 0.000 2.162 265 D HA 0.153 4.793 4.640 -0.000 0.000 0.203 265 D C 1.443 177.739 176.300 -0.006 0.000 0.967 265 D CA 1.419 55.414 54.000 -0.009 0.000 0.840 265 D CB -0.488 40.304 40.800 -0.013 0.000 0.972 265 D HN 1.043 nan 8.370 nan 0.000 0.482 266 G N 0.264 109.066 108.800 0.002 0.000 2.366 266 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.299 266 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.299 266 G C 0.632 175.530 174.900 -0.003 0.000 1.020 266 G CA 0.864 45.964 45.100 -0.000 0.000 1.026 266 G HN 0.610 nan 8.290 nan 0.000 0.512 267 A N -1.010 121.809 122.820 -0.001 0.000 1.742 267 A HA 0.652 4.972 4.320 -0.000 0.000 0.167 267 A C 0.274 177.855 177.584 -0.004 0.000 1.913 267 A CA 0.781 52.815 52.037 -0.005 0.000 1.331 267 A CB 0.656 19.650 19.000 -0.009 0.000 0.968 267 A HN 0.296 nan 8.150 nan 0.000 0.739 268 D N -0.447 119.951 120.400 -0.002 0.000 2.457 268 D HA 0.446 5.086 4.640 -0.000 0.000 0.240 268 D C 0.652 176.948 176.300 -0.007 0.000 1.041 268 D CA -0.587 53.408 54.000 -0.009 0.000 0.861 268 D CB 1.560 42.353 40.800 -0.011 0.000 1.394 268 D HN 0.070 nan 8.370 nan 0.000 0.473 269 M N 0.645 120.227 119.600 -0.030 0.000 2.200 269 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 269 M C 1.540 177.777 176.300 -0.105 0.000 1.066 269 M CA 1.362 56.637 55.300 -0.042 0.000 1.127 269 M CB -0.146 32.413 32.600 -0.068 0.000 1.379 269 M HN 0.387 nan 8.290 nan 0.000 0.420 270 V N -3.587 116.221 119.914 -0.177 0.000 3.252 270 V HA 0.691 4.811 4.120 -0.000 0.000 0.320 270 V C 0.110 176.144 176.094 -0.101 0.000 1.459 270 V CA -0.237 61.837 62.300 -0.377 0.000 1.095 270 V CB -0.405 31.042 31.823 -0.626 0.000 0.997 270 V HN 0.140 nan 8.190 nan 0.000 0.469 271 A N 1.642 124.459 122.820 -0.004 0.000 2.422 271 A HA 0.948 5.268 4.320 -0.000 0.000 0.302 271 A C -3.138 174.475 177.584 0.048 0.000 1.041 271 A CA -1.661 50.407 52.037 0.052 0.000 0.708 271 A CB 1.673 20.690 19.000 0.028 0.000 1.257 271 A HN 0.205 nan 8.150 nan 0.000 0.414 272 P HA 0.183 nan 4.420 nan 0.000 0.277 272 P C 0.708 177.984 177.300 -0.039 0.000 1.240 272 P CA -0.086 63.002 63.100 -0.021 0.000 0.798 272 P CB 1.529 33.176 31.700 -0.088 0.000 0.979 273 S N 0.821 116.485 115.700 -0.061 0.000 2.478 273 S HA 0.145 4.615 4.470 -0.000 0.000 0.222 273 S C 1.660 176.221 174.600 -0.064 0.000 1.008 273 S CA 0.866 59.036 58.200 -0.049 0.000 0.928 273 S CB -1.073 62.103 63.200 -0.041 0.000 0.781 273 S HN 0.744 nan 8.310 nan 0.000 0.518 274 G N 1.964 110.695 108.800 -0.114 0.000 2.550 274 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.233 274 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.233 274 G C 0.937 175.781 174.900 -0.094 0.000 1.170 274 G CA 0.602 45.633 45.100 -0.115 0.000 0.693 274 G HN 0.471 nan 8.290 nan 0.000 0.512 275 E N 1.677 121.837 120.200 -0.066 0.000 2.097 275 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 275 E C 2.637 179.203 176.600 -0.057 0.000 1.000 275 E CA 2.471 58.840 56.400 -0.051 0.000 0.804 275 E CB -1.000 28.677 29.700 -0.039 0.000 0.740 275 E HN 0.682 nan 8.360 nan 0.000 0.454 276 G N 0.519 109.277 108.800 -0.071 0.000 2.408 276 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 276 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 276 G C 1.727 176.591 174.900 -0.059 0.000 1.150 276 G CA 1.258 46.324 45.100 -0.058 0.000 0.776 276 G HN 0.431 nan 8.290 nan 0.000 0.542 277 A N 0.145 122.886 122.820 -0.133 0.000 1.930 277 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 277 A C 2.585 180.171 177.584 0.004 0.000 1.175 277 A CA 1.623 53.604 52.037 -0.094 0.000 0.627 277 A CB -0.530 18.273 19.000 -0.328 0.000 0.815 277 A HN 0.229 nan 8.150 nan 0.000 0.443 278 V N 0.117 120.014 119.914 -0.029 0.000 2.287 278 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 278 V C 2.642 178.717 176.094 -0.032 0.000 1.053 278 V CA 2.356 64.641 62.300 -0.025 0.000 1.027 278 V CB -0.790 31.011 31.823 -0.036 0.000 0.646 278 V HN 0.537 nan 8.190 nan 0.000 0.447 279 R N -1.128 119.353 120.500 -0.032 0.000 2.120 279 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 279 R C 2.387 178.670 176.300 -0.028 0.000 1.123 279 R CA 1.626 57.704 56.100 -0.036 0.000 0.975 279 R CB -0.821 29.456 30.300 -0.037 0.000 0.866 279 R HN 0.590 nan 8.270 nan 0.000 0.446 280 C N 0.634 119.934 119.300 0.001 0.000 2.453 280 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 280 C C 2.567 177.567 174.990 0.016 0.000 1.262 280 C CA 0.763 59.791 59.018 0.018 0.000 1.718 280 C CB -0.623 27.173 27.740 0.092 0.000 2.031 280 C HN 0.454 nan 8.230 nan 0.000 0.480 281 M N 0.192 119.814 119.600 0.036 0.000 2.132 281 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 281 M C 2.280 178.556 176.300 -0.040 0.000 1.065 281 M CA 1.753 57.066 55.300 0.021 0.000 1.122 281 M CB -0.456 32.168 32.600 0.041 0.000 1.365 281 M HN 0.364 nan 8.290 nan 0.000 0.411 282 K N 0.110 120.470 120.400 -0.068 0.000 2.057 282 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 282 K C 2.011 178.593 176.600 -0.030 0.000 1.049 282 K CA 1.426 57.667 56.287 -0.076 0.000 0.931 282 K CB -0.243 32.211 32.500 -0.076 0.000 0.714 282 K HN 0.346 nan 8.250 nan 0.000 0.440 283 M N 0.594 120.173 119.600 -0.036 0.000 2.108 283 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 283 M C 2.073 178.373 176.300 -0.001 0.000 1.066 283 M CA 1.814 57.090 55.300 -0.041 0.000 1.107 283 M CB -0.113 32.436 32.600 -0.085 0.000 1.356 283 M HN 0.172 nan 8.290 nan 0.000 0.406 284 A N -0.055 122.766 122.820 0.000 0.000 2.067 284 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 284 A C 1.846 179.462 177.584 0.054 0.000 1.158 284 A CA 1.330 53.389 52.037 0.037 0.000 0.661 284 A CB -0.605 18.424 19.000 0.049 0.000 0.801 284 A HN 0.662 nan 8.150 nan 0.000 0.452 285 M N -1.233 118.390 119.600 0.037 0.000 2.428 285 M HA 0.089 4.569 4.480 -0.000 0.000 0.239 285 M C 0.415 176.742 176.300 0.045 0.000 1.121 285 M CA -0.168 55.150 55.300 0.030 0.000 1.019 285 M CB -0.008 32.578 32.600 -0.024 0.000 1.485 285 M HN 0.480 nan 8.290 nan 0.000 0.484 286 H N 0.621 119.677 119.070 -0.023 0.000 3.107 286 H HA 0.187 4.743 4.556 -0.000 0.000 0.301 286 H C 1.208 176.532 175.328 -0.007 0.000 0.981 286 H CA 1.631 57.667 56.048 -0.020 0.000 1.443 286 H CB 0.249 29.998 29.762 -0.021 0.000 1.479 286 H HN 0.493 nan 8.280 nan 0.000 0.564 287 G N 3.286 111.842 108.800 -0.406 0.000 2.184 287 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 287 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 287 G C -0.052 174.783 174.900 -0.108 0.000 0.975 287 G CA 0.382 45.319 45.100 -0.272 0.000 0.642 287 G HN 0.659 nan 8.290 nan 0.000 0.536 288 V N 1.670 121.548 119.914 -0.060 0.000 2.320 288 V HA 0.344 4.464 4.120 -0.000 0.000 0.265 288 V C 0.347 176.433 176.094 -0.013 0.000 1.048 288 V CA -0.023 62.267 62.300 -0.016 0.000 0.865 288 V CB 1.401 33.234 31.823 0.018 0.000 1.043 288 V HN 0.257 nan 8.190 nan 0.000 0.474 289 D N 2.231 122.623 120.400 -0.014 0.000 2.395 289 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 289 D C 1.052 177.358 176.300 0.009 0.000 1.110 289 D CA 0.205 54.201 54.000 -0.008 0.000 0.835 289 D CB 0.908 41.695 40.800 -0.021 0.000 0.965 289 D HN 0.664 nan 8.370 nan 0.000 0.505 290 T N -0.035 114.530 114.554 0.018 0.000 2.922 290 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 290 T C -2.366 172.363 174.700 0.048 0.000 1.005 290 T CA -1.563 60.553 62.100 0.027 0.000 1.061 290 T CB 2.023 70.905 68.868 0.022 0.000 1.007 290 T HN -0.180 nan 8.240 nan 0.000 0.502 291 P HA 0.298 nan 4.420 nan 0.000 0.274 291 P C -0.404 176.936 177.300 0.067 0.000 1.231 291 P CA -0.735 62.408 63.100 0.072 0.000 0.790 291 P CB 0.505 32.234 31.700 0.048 0.000 0.951 292 I N 3.070 123.692 120.570 0.088 0.000 2.436 292 I HA -0.004 4.166 4.170 -0.000 0.000 0.289 292 I C 1.287 177.378 176.117 -0.044 0.000 1.083 292 I CA 0.441 61.753 61.300 0.020 0.000 1.372 292 I CB -0.208 37.786 38.000 -0.010 0.000 1.408 292 I HN 0.311 nan 8.210 nan 0.000 0.516 293 D N 5.346 125.747 120.400 0.001 0.000 2.289 293 D HA -0.068 4.572 4.640 -0.000 0.000 0.207 293 D C -0.015 176.329 176.300 0.074 0.000 0.966 293 D CA 1.137 55.150 54.000 0.021 0.000 0.868 293 D CB 0.399 41.222 40.800 0.039 0.000 0.943 293 D HN 0.535 nan 8.370 nan 0.000 0.514 294 Y N 0.087 120.330 120.300 -0.095 0.000 2.474 294 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 294 Y C -2.257 173.588 175.900 -0.093 0.000 1.160 294 Y CA -1.084 56.956 58.100 -0.100 0.000 1.056 294 Y CB 1.002 39.406 38.460 -0.093 0.000 1.330 294 Y HN -0.225 nan 8.280 nan 0.000 0.447 295 L N 7.023 127.651 121.223 -0.991 0.000 2.372 295 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 295 L C -1.108 175.156 176.870 -1.011 0.000 0.988 295 L CA -0.541 53.838 54.840 -0.768 0.000 0.833 295 L CB 0.983 42.795 42.059 -0.412 0.000 1.236 295 L HN 0.813 nan 8.230 nan 0.000 0.410 296 N N 3.565 121.807 118.700 -0.763 0.000 2.439 296 N HA 0.119 4.859 4.740 -0.000 0.000 0.243 296 N C -0.376 175.042 175.510 -0.152 0.000 1.088 296 N CA -0.198 52.656 53.050 -0.327 0.000 0.940 296 N CB 0.980 39.442 38.487 -0.042 0.000 1.180 296 N HN 0.713 nan 8.380 nan 0.000 0.505 297 S N 2.734 118.394 115.700 -0.067 0.000 2.614 297 S HA 0.021 4.491 4.470 -0.000 0.000 0.265 297 S C 1.293 175.889 174.600 -0.007 0.000 1.303 297 S CA -0.291 57.919 58.200 0.015 0.000 1.000 297 S CB 1.268 64.562 63.200 0.157 0.000 0.935 297 S HN 0.712 nan 8.310 nan 0.000 0.551 298 H N 2.092 121.079 119.070 -0.138 0.000 2.326 298 H HA 0.130 4.686 4.556 -0.000 0.000 0.301 298 H C 1.620 176.848 175.328 -0.168 0.000 1.081 298 H CA 1.613 57.524 56.048 -0.228 0.000 1.334 298 H CB -1.023 28.531 29.762 -0.347 0.000 1.385 298 H HN 1.168 nan 8.280 nan 0.000 0.504 299 G N 0.495 109.254 108.800 -0.068 0.000 2.334 299 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.279 299 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.279 299 G C 1.003 175.697 174.900 -0.342 0.000 0.918 299 G CA 0.918 45.892 45.100 -0.210 0.000 1.314 299 G HN 0.774 nan 8.290 nan 0.000 0.463 300 T N -2.444 111.931 114.554 -0.299 0.000 3.088 300 T HA 0.384 4.734 4.350 -0.000 0.000 0.259 300 T C 1.437 176.094 174.700 -0.071 0.000 1.122 300 T CA 1.137 63.064 62.100 -0.288 0.000 1.095 300 T CB 0.286 69.017 68.868 -0.229 0.000 0.930 300 T HN 1.886 nan 8.240 nan 0.000 0.508 301 S N 0.892 116.531 115.700 -0.101 0.000 3.672 301 S HA -0.138 4.332 4.470 -0.000 0.000 0.294 301 S C 0.233 174.874 174.600 0.069 0.000 1.200 301 S CA 0.633 58.807 58.200 -0.043 0.000 0.837 301 S CB -2.201 60.988 63.200 -0.019 0.000 0.972 301 S HN 1.237 nan 8.310 nan 0.000 0.583 302 T N -0.827 113.786 114.554 0.097 0.000 2.829 302 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 302 T C -1.338 173.431 174.700 0.114 0.000 0.990 302 T CA -1.645 60.547 62.100 0.154 0.000 1.028 302 T CB 1.632 70.639 68.868 0.232 0.000 0.951 302 T HN -0.059 nan 8.240 nan 0.000 0.460 303 P HA -0.160 nan 4.420 nan 0.000 0.214 303 P C 1.713 179.070 177.300 0.096 0.000 1.169 303 P CA 0.738 63.893 63.100 0.092 0.000 0.908 303 P CB -0.039 31.712 31.700 0.085 0.000 0.791 304 V N -0.455 119.521 119.914 0.104 0.000 2.283 304 V HA -0.125 3.994 4.120 -0.000 0.000 0.243 304 V C 2.602 178.763 176.094 0.112 0.000 1.039 304 V CA 2.514 64.872 62.300 0.097 0.000 1.016 304 V CB -1.893 29.985 31.823 0.091 0.000 0.650 304 V HN 0.187 nan 8.190 nan 0.000 0.449 305 G N -0.351 108.535 108.800 0.143 0.000 2.440 305 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 305 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 305 G C 1.215 176.213 174.900 0.164 0.000 1.154 305 G CA 1.133 46.332 45.100 0.165 0.000 0.767 305 G HN 0.498 nan 8.290 nan 0.000 0.552 306 D N 0.107 120.593 120.400 0.142 0.000 2.097 306 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 306 D C 2.914 179.372 176.300 0.263 0.000 0.989 306 D CA 1.693 55.797 54.000 0.173 0.000 0.827 306 D CB -0.433 40.419 40.800 0.087 0.000 0.966 306 D HN 0.367 nan 8.370 nan 0.000 0.456 307 V N -1.623 118.401 119.914 0.184 0.000 2.788 307 V HA 0.030 4.150 4.120 -0.000 0.000 0.251 307 V C 1.967 178.123 176.094 0.104 0.000 1.068 307 V CA 0.735 63.122 62.300 0.145 0.000 1.090 307 V CB -0.262 31.624 31.823 0.104 0.000 0.710 307 V HN -0.093 nan 8.190 nan 0.000 0.467 308 K N 1.007 121.462 120.400 0.091 0.000 2.057 308 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 308 K C 2.193 178.822 176.600 0.049 0.000 1.049 308 K CA 2.081 58.397 56.287 0.048 0.000 0.931 308 K CB -0.296 32.215 32.500 0.019 0.000 0.714 308 K HN 0.766 nan 8.250 nan 0.000 0.440 309 E N 0.872 121.137 120.200 0.107 0.000 2.072 309 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 309 E C 2.142 178.835 176.600 0.155 0.000 0.985 309 E CA 0.535 57.030 56.400 0.157 0.000 0.801 309 E CB 0.042 29.941 29.700 0.331 0.000 0.750 309 E HN 0.162 nan 8.360 nan 0.000 0.452 310 L N 0.521 121.834 121.223 0.149 0.000 2.042 310 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 310 L C 2.729 179.636 176.870 0.062 0.000 1.076 310 L CA 1.155 56.042 54.840 0.079 0.000 0.749 310 L CB -0.601 41.474 42.059 0.027 0.000 0.893 310 L HN 0.242 nan 8.230 nan 0.000 0.432 311 A N 0.052 122.906 122.820 0.056 0.000 1.908 311 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 311 A C 2.527 180.137 177.584 0.044 0.000 1.181 311 A CA 1.859 53.920 52.037 0.040 0.000 0.627 311 A CB -0.660 18.356 19.000 0.028 0.000 0.818 311 A HN 0.429 nan 8.150 nan 0.000 0.445 312 A N -0.140 122.708 122.820 0.047 0.000 1.898 312 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 312 A C 2.120 179.758 177.584 0.090 0.000 1.181 312 A CA 1.460 53.523 52.037 0.043 0.000 0.620 312 A CB -0.592 18.421 19.000 0.021 0.000 0.819 312 A HN 0.501 nan 8.150 nan 0.000 0.442 313 I N -0.799 119.857 120.570 0.145 0.000 2.179 313 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 313 I C 2.780 179.053 176.117 0.259 0.000 1.088 313 I CA 1.483 62.934 61.300 0.252 0.000 1.357 313 I CB -0.383 37.732 38.000 0.191 0.000 1.051 313 I HN 0.299 nan 8.210 nan 0.000 0.409 314 R N 0.368 120.951 120.500 0.138 0.000 2.103 314 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 314 R C 2.264 178.616 176.300 0.086 0.000 1.142 314 R CA 1.826 57.990 56.100 0.107 0.000 0.960 314 R CB -0.385 29.948 30.300 0.055 0.000 0.858 314 R HN 0.279 nan 8.270 nan 0.000 0.439 315 E N 0.495 120.725 120.200 0.051 0.000 2.077 315 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 315 E C 1.843 178.424 176.600 -0.033 0.000 0.989 315 E CA 1.180 57.585 56.400 0.009 0.000 0.800 315 E CB -0.005 29.692 29.700 -0.004 0.000 0.746 315 E HN 0.066 nan 8.360 nan 0.000 0.452 316 V N -0.355 119.519 119.914 -0.066 0.000 2.358 316 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 316 V C 1.678 177.537 176.094 -0.392 0.000 1.047 316 V CA 1.792 63.919 62.300 -0.289 0.000 1.035 316 V CB -0.431 31.108 31.823 -0.473 0.000 0.658 316 V HN 0.261 nan 8.190 nan 0.000 0.452 317 F N -0.493 119.457 119.950 -0.000 0.000 2.717 317 F HA 0.508 5.035 4.527 -0.000 0.000 0.295 317 F C 1.807 177.604 175.800 -0.004 0.000 1.117 317 F CA 0.521 58.519 58.000 -0.003 0.000 1.361 317 F CB -0.392 38.604 39.000 -0.007 0.000 1.112 317 F HN 0.258 nan 8.300 nan 0.000 0.594 318 G N 1.030 109.916 108.800 0.143 0.000 2.634 318 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.309 318 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.309 318 G C 0.826 175.779 174.900 0.088 0.000 1.265 318 G CA 0.749 45.900 45.100 0.084 0.000 0.998 318 G HN 0.224 nan 8.290 nan 0.000 0.551 319 D N 1.481 121.918 120.400 0.061 0.000 2.269 319 D HA 0.188 4.828 4.640 -0.000 0.000 0.208 319 D C 2.196 178.525 176.300 0.048 0.000 0.963 319 D CA 1.875 55.901 54.000 0.044 0.000 0.864 319 D CB -0.180 40.638 40.800 0.030 0.000 0.936 319 D HN 0.854 nan 8.370 nan 0.000 0.505 320 K N 1.286 121.732 120.400 0.078 0.000 2.997 320 K HA 0.285 4.605 4.320 -0.000 0.000 0.249 320 K C 0.387 177.031 176.600 0.074 0.000 1.284 320 K CA -0.387 55.944 56.287 0.073 0.000 1.245 320 K CB -0.890 31.665 32.500 0.090 0.000 1.670 320 K HN 0.167 nan 8.250 nan 0.000 0.385 321 S N 1.387 117.097 115.700 0.017 0.000 2.580 321 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 321 S C -1.878 172.570 174.600 -0.254 0.000 1.329 321 S CA -1.060 57.066 58.200 -0.124 0.000 1.036 321 S CB 0.928 64.089 63.200 -0.066 0.000 0.919 321 S HN 0.482 nan 8.310 nan 0.000 0.515 322 P HA 0.366 nan 4.420 nan 0.000 0.276 322 P C -0.475 176.697 177.300 -0.213 0.000 1.261 322 P CA -0.622 62.266 63.100 -0.354 0.000 0.800 322 P CB 0.375 31.759 31.700 -0.526 0.000 1.066 323 A N 1.327 124.084 122.820 -0.106 0.000 2.540 323 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 323 A C 0.257 177.823 177.584 -0.031 0.000 1.061 323 A CA 0.253 52.282 52.037 -0.015 0.000 0.758 323 A CB -0.878 18.173 19.000 0.085 0.000 0.991 323 A HN 0.466 nan 8.150 nan 0.000 0.502 324 I N 1.744 122.306 120.570 -0.013 0.000 2.582 324 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 324 I C 0.101 176.288 176.117 0.116 0.000 1.066 324 I CA -0.156 61.109 61.300 -0.060 0.000 1.053 324 I CB 2.539 40.472 38.000 -0.112 0.000 1.241 324 I HN 0.790 nan 8.210 nan 0.000 0.421 325 S N 3.774 119.592 115.700 0.198 0.000 2.556 325 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 325 S C -0.948 173.778 174.600 0.210 0.000 1.135 325 S CA -0.854 57.497 58.200 0.252 0.000 0.858 325 S CB 2.063 65.423 63.200 0.267 0.000 1.114 325 S HN 0.742 nan 8.310 nan 0.000 0.468 326 A N 1.739 124.671 122.820 0.186 0.000 2.322 326 A HA 0.582 4.902 4.320 -0.000 0.000 0.327 326 A C 1.111 178.704 177.584 0.014 0.000 1.394 326 A CA -0.235 51.836 52.037 0.057 0.000 0.921 326 A CB -0.295 18.649 19.000 -0.092 0.000 1.153 326 A HN 1.249 nan 8.150 nan 0.000 0.523 327 T N -0.092 114.481 114.554 0.032 0.000 3.051 327 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 327 T C 1.369 176.038 174.700 -0.051 0.000 1.127 327 T CA 1.176 63.267 62.100 -0.014 0.000 1.107 327 T CB -0.317 68.547 68.868 -0.006 0.000 0.898 327 T HN 0.629 nan 8.240 nan 0.000 0.517 328 K N 1.253 121.610 120.400 -0.073 0.000 2.281 328 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 328 K C 2.616 179.172 176.600 -0.072 0.000 1.046 328 K CA 1.034 57.262 56.287 -0.098 0.000 0.938 328 K CB -0.393 31.981 32.500 -0.210 0.000 0.737 328 K HN 0.504 nan 8.250 nan 0.000 0.458 329 A N 0.919 123.692 122.820 -0.078 0.000 2.019 329 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 329 A C 2.008 179.565 177.584 -0.045 0.000 1.164 329 A CA 1.332 53.332 52.037 -0.063 0.000 0.644 329 A CB -0.278 18.685 19.000 -0.062 0.000 0.805 329 A HN 0.194 nan 8.150 nan 0.000 0.449 330 M N -1.057 118.511 119.600 -0.054 0.000 2.299 330 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 330 M C 2.279 178.552 176.300 -0.046 0.000 1.095 330 M CA 1.760 57.025 55.300 -0.058 0.000 1.165 330 M CB -0.156 32.386 32.600 -0.098 0.000 1.349 330 M HN 0.591 nan 8.290 nan 0.000 0.446 331 T N -2.550 111.975 114.554 -0.049 0.000 3.037 331 T HA 0.435 4.785 4.350 -0.000 0.000 0.251 331 T C 1.052 175.766 174.700 0.024 0.000 1.079 331 T CA 0.338 62.427 62.100 -0.019 0.000 1.067 331 T CB -0.082 68.793 68.868 0.012 0.000 0.948 331 T HN 0.552 nan 8.240 nan 0.000 0.496 332 G N 1.217 110.035 108.800 0.031 0.000 2.782 332 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.228 332 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.228 332 G C -0.849 174.099 174.900 0.081 0.000 1.372 332 G CA -0.298 44.852 45.100 0.084 0.000 0.862 332 G HN 0.823 nan 8.290 nan 0.000 0.547 333 H N 0.630 119.692 119.070 -0.014 0.000 2.623 333 H HA 0.605 5.161 4.556 -0.000 0.000 0.299 333 H C 1.466 176.702 175.328 -0.154 0.000 1.052 333 H CA -0.091 55.851 56.048 -0.176 0.000 1.231 333 H CB 0.692 30.200 29.762 -0.422 0.000 1.389 333 H HN 0.854 nan 8.280 nan 0.000 0.469 334 S N 5.000 120.788 115.700 0.147 0.000 2.710 334 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 334 S C 1.162 175.745 174.600 -0.029 0.000 0.948 334 S CA -0.086 58.127 58.200 0.020 0.000 0.949 334 S CB -0.627 62.575 63.200 0.002 0.000 0.778 334 S HN 0.716 nan 8.310 nan 0.000 0.498 335 L N -0.511 120.637 121.223 -0.125 0.000 5.895 335 L HA -0.317 4.023 4.340 -0.000 0.000 0.053 335 L C 2.152 179.004 176.870 -0.029 0.000 2.741 335 L CA 1.260 55.933 54.840 -0.279 0.000 1.500 335 L CB -2.033 39.853 42.059 -0.288 0.000 2.928 335 L HN 0.422 nan 8.230 nan 0.000 1.023 336 G N -1.024 107.767 108.800 -0.015 0.000 2.470 336 G HA2 0.068 4.028 3.960 -0.000 0.000 0.220 336 G HA3 0.068 4.028 3.960 -0.000 0.000 0.220 336 G C 1.239 176.149 174.900 0.017 0.000 1.121 336 G CA 1.233 46.347 45.100 0.023 0.000 0.766 336 G HN 0.867 nan 8.290 nan 0.000 0.553 337 A N 0.393 123.218 122.820 0.010 0.000 2.218 337 A HA 0.626 4.946 4.320 -0.000 0.000 0.209 337 A C 2.528 180.087 177.584 -0.042 0.000 1.168 337 A CA 1.288 53.319 52.037 -0.011 0.000 0.804 337 A CB -0.213 18.785 19.000 -0.004 0.000 0.834 337 A HN 0.507 nan 8.150 nan 0.000 0.482 338 A N -0.007 122.807 122.820 -0.010 0.000 1.898 338 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 338 A C 2.320 179.849 177.584 -0.092 0.000 1.181 338 A CA 1.766 53.782 52.037 -0.034 0.000 0.620 338 A CB -1.208 17.800 19.000 0.013 0.000 0.819 338 A HN 0.646 nan 8.150 nan 0.000 0.442 339 G N -0.808 107.945 108.800 -0.079 0.000 2.446 339 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 339 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 339 G C 1.647 176.453 174.900 -0.156 0.000 1.168 339 G CA 1.316 46.343 45.100 -0.122 0.000 0.771 339 G HN 0.558 nan 8.290 nan 0.000 0.551 340 V N 0.100 119.925 119.914 -0.149 0.000 2.379 340 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 340 V C 2.730 178.662 176.094 -0.270 0.000 1.044 340 V CA 2.425 64.620 62.300 -0.176 0.000 1.036 340 V CB -0.250 31.494 31.823 -0.131 0.000 0.664 340 V HN 0.505 nan 8.190 nan 0.000 0.453 341 Q N -0.374 119.237 119.800 -0.314 0.000 2.084 341 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 341 Q C 2.149 177.540 176.000 -1.014 0.000 0.978 341 Q CA 2.221 57.669 55.803 -0.592 0.000 0.844 341 Q CB -0.139 28.326 28.738 -0.454 0.000 0.898 341 Q HN 0.726 nan 8.270 nan 0.000 0.426 342 E N 0.355 120.206 120.200 -0.583 0.000 2.152 342 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 342 E C 1.924 178.394 176.600 -0.217 0.000 0.983 342 E CA 0.660 56.850 56.400 -0.351 0.000 0.818 342 E CB -0.040 29.602 29.700 -0.097 0.000 0.758 342 E HN 0.331 nan 8.360 nan 0.000 0.467 343 A N 1.169 123.857 122.820 -0.221 0.000 1.902 343 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 343 A C 2.152 179.632 177.584 -0.173 0.000 1.181 343 A CA 1.083 53.025 52.037 -0.158 0.000 0.623 343 A CB -0.526 18.381 19.000 -0.155 0.000 0.818 343 A HN 0.144 nan 8.150 nan 0.000 0.443 344 I N -1.496 118.910 120.570 -0.274 0.000 2.202 344 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 344 I C 2.339 178.403 176.117 -0.090 0.000 1.091 344 I CA 1.220 62.378 61.300 -0.236 0.000 1.368 344 I CB -0.460 37.372 38.000 -0.281 0.000 1.058 344 I HN 0.396 nan 8.210 nan 0.000 0.410 345 Y N 0.762 121.040 120.300 -0.037 0.000 2.151 345 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 345 Y C 2.927 178.808 175.900 -0.032 0.000 1.166 345 Y CA 1.027 59.118 58.100 -0.015 0.000 1.163 345 Y CB -1.519 36.940 38.460 -0.001 0.000 0.974 345 Y HN 0.110 nan 8.280 nan 0.000 0.511 346 S N -0.011 115.768 115.700 0.132 0.000 2.383 346 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 346 S C 2.148 176.769 174.600 0.035 0.000 1.026 346 S CA 1.050 59.317 58.200 0.112 0.000 0.981 346 S CB -0.571 62.701 63.200 0.120 0.000 0.818 346 S HN 0.355 nan 8.310 nan 0.000 0.472 347 L N 0.926 122.151 121.223 0.004 0.000 2.093 347 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 347 L C 2.160 179.076 176.870 0.076 0.000 1.085 347 L CA 0.897 55.736 54.840 -0.001 0.000 0.755 347 L CB -0.522 41.453 42.059 -0.140 0.000 0.904 347 L HN 0.287 nan 8.230 nan 0.000 0.435 348 L N -1.063 120.224 121.223 0.106 0.000 2.056 348 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 348 L C 2.654 179.662 176.870 0.230 0.000 1.078 348 L CA 1.264 56.274 54.840 0.283 0.000 0.749 348 L CB -0.373 41.871 42.059 0.309 0.000 0.901 348 L HN 0.299 nan 8.230 nan 0.000 0.433 349 M N -0.835 118.687 119.600 -0.129 0.000 2.117 349 M HA -0.239 4.241 4.480 -0.000 0.000 0.262 349 M C 2.313 178.485 176.300 -0.214 0.000 1.065 349 M CA 1.600 56.555 55.300 -0.575 0.000 1.114 349 M CB -0.353 31.773 32.600 -0.790 0.000 1.361 349 M HN 0.215 nan 8.290 nan 0.000 0.408 350 L N 0.550 121.732 121.223 -0.069 0.000 2.056 350 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 350 L C 2.260 179.144 176.870 0.024 0.000 1.078 350 L CA 1.996 56.833 54.840 -0.006 0.000 0.749 350 L CB -0.586 41.491 42.059 0.030 0.000 0.901 350 L HN 0.209 nan 8.230 nan 0.000 0.433 351 E N -1.328 118.906 120.200 0.057 0.000 2.072 351 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 351 E C 1.836 178.312 176.600 -0.207 0.000 0.985 351 E CA 1.501 57.871 56.400 -0.050 0.000 0.801 351 E CB -0.088 29.614 29.700 0.003 0.000 0.750 351 E HN 0.618 nan 8.360 nan 0.000 0.452 352 H N -1.397 117.788 119.070 0.192 0.000 2.586 352 H HA 0.280 4.836 4.556 -0.000 0.000 0.273 352 H C 0.585 176.065 175.328 0.254 0.000 0.997 352 H CA 0.583 56.770 56.048 0.232 0.000 1.177 352 H CB 0.703 30.650 29.762 0.308 0.000 1.471 352 H HN 0.278 nan 8.280 nan 0.000 0.538 353 G N 2.007 110.944 108.800 0.227 0.000 2.351 353 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.297 353 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.297 353 G C -0.286 174.751 174.900 0.230 0.000 1.054 353 G CA 0.645 45.832 45.100 0.145 0.000 1.123 353 G HN 0.471 nan 8.290 nan 0.000 0.512 354 F N -1.843 118.092 119.950 -0.025 0.000 2.686 354 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 354 F C -0.794 174.903 175.800 -0.171 0.000 1.128 354 F CA -2.845 55.113 58.000 -0.070 0.000 0.946 354 F CB 1.094 40.065 39.000 -0.048 0.000 1.336 354 F HN 0.057 nan 8.300 nan 0.000 0.457 355 I N 2.550 122.944 120.570 -0.294 0.000 2.362 355 I HA 0.635 4.805 4.170 -0.000 0.000 0.289 355 I C 0.102 176.102 176.117 -0.196 0.000 0.994 355 I CA -1.038 59.947 61.300 -0.525 0.000 1.158 355 I CB 1.595 39.396 38.000 -0.331 0.000 1.315 355 I HN 0.959 nan 8.210 nan 0.000 0.451 356 A N 9.070 131.708 122.820 -0.303 0.000 2.407 356 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 356 A C -2.365 175.228 177.584 0.016 0.000 1.082 356 A CA -1.161 50.893 52.037 0.028 0.000 0.785 356 A CB -0.251 18.759 19.000 0.016 0.000 1.020 356 A HN 0.425 nan 8.150 nan 0.000 0.489 357 P HA 0.133 nan 4.420 nan 0.000 0.278 357 P C -0.330 177.001 177.300 0.053 0.000 1.238 357 P CA -0.219 62.909 63.100 0.047 0.000 0.794 357 P CB 1.115 32.836 31.700 0.034 0.000 0.955 358 S N 2.315 118.062 115.700 0.078 0.000 2.411 358 S HA 0.349 4.819 4.470 -0.000 0.000 0.304 358 S C 0.635 175.271 174.600 0.061 0.000 1.098 358 S CA -0.728 57.527 58.200 0.091 0.000 1.068 358 S CB -1.365 61.937 63.200 0.171 0.000 1.032 358 S HN 0.324 nan 8.310 nan 0.000 0.511 359 I N 2.035 122.620 120.570 0.025 0.000 2.970 359 I HA 0.523 4.693 4.170 -0.000 0.000 0.310 359 I C 0.426 176.543 176.117 0.001 0.000 1.010 359 I CA -0.626 60.680 61.300 0.009 0.000 1.228 359 I CB 0.395 38.390 38.000 -0.008 0.000 1.433 359 I HN 0.493 nan 8.210 nan 0.000 0.573 360 N N 1.029 119.725 118.700 -0.006 0.000 2.800 360 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 360 N C -0.520 174.987 175.510 -0.005 0.000 1.078 360 N CA 0.979 54.015 53.050 -0.024 0.000 0.804 360 N CB -1.546 36.901 38.487 -0.066 0.000 1.135 360 N HN 0.640 nan 8.380 nan 0.000 0.565 361 I N 1.183 121.769 120.570 0.027 0.000 2.241 361 I HA 0.023 4.193 4.170 -0.000 0.000 0.294 361 I C 1.336 177.483 176.117 0.050 0.000 1.145 361 I CA -0.130 61.202 61.300 0.053 0.000 1.261 361 I CB 0.473 38.523 38.000 0.083 0.000 1.475 361 I HN -0.067 nan 8.210 nan 0.000 0.533 362 E N 3.097 123.330 120.200 0.055 0.000 2.158 362 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 362 E C 0.587 177.235 176.600 0.081 0.000 0.982 362 E CA 0.597 57.036 56.400 0.065 0.000 0.823 362 E CB 0.227 29.971 29.700 0.075 0.000 0.766 362 E HN 0.716 nan 8.360 nan 0.000 0.468 363 E N 0.008 120.265 120.200 0.095 0.000 2.302 363 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 363 E C -1.389 175.243 176.600 0.054 0.000 0.897 363 E CA -0.566 55.882 56.400 0.080 0.000 0.809 363 E CB 1.289 31.057 29.700 0.113 0.000 1.270 363 E HN 0.084 nan 8.360 nan 0.000 0.410 364 L N 4.339 125.589 121.223 0.046 0.000 2.455 364 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 364 L C 0.222 177.109 176.870 0.029 0.000 1.174 364 L CA 0.454 55.322 54.840 0.046 0.000 0.869 364 L CB 0.671 42.747 42.059 0.029 0.000 1.130 364 L HN 0.580 nan 8.230 nan 0.000 0.474 365 D N 2.605 123.032 120.400 0.044 0.000 2.525 365 D HA -0.106 4.533 4.640 -0.000 0.000 0.235 365 D C 1.107 177.416 176.300 0.015 0.000 1.137 365 D CA 0.792 54.808 54.000 0.027 0.000 0.868 365 D CB 1.100 41.941 40.800 0.068 0.000 1.180 365 D HN 0.736 nan 8.370 nan 0.000 0.465 366 E N 2.808 123.011 120.200 0.006 0.000 2.171 366 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 366 E C 1.589 178.193 176.600 0.005 0.000 0.997 366 E CA 1.297 57.700 56.400 0.005 0.000 0.810 366 E CB -0.664 29.039 29.700 0.005 0.000 0.738 366 E HN 0.734 nan 8.360 nan 0.000 0.467 367 Q N -0.300 119.507 119.800 0.013 0.000 2.436 367 Q HA 0.193 4.533 4.340 -0.000 0.000 0.209 367 Q C 2.130 178.127 176.000 -0.005 0.000 0.965 367 Q CA 0.962 56.772 55.803 0.012 0.000 0.910 367 Q CB -0.069 28.685 28.738 0.027 0.000 0.980 367 Q HN 0.664 nan 8.270 nan 0.000 0.491 368 A N 0.516 123.325 122.820 -0.018 0.000 2.275 368 A HA 0.386 4.706 4.320 -0.000 0.000 0.212 368 A C 0.852 178.399 177.584 -0.063 0.000 1.201 368 A CA 0.040 52.034 52.037 -0.071 0.000 0.843 368 A CB 0.071 19.000 19.000 -0.118 0.000 0.873 368 A HN 0.250 nan 8.150 nan 0.000 0.492 369 A N -0.868 121.934 122.820 -0.032 0.000 2.540 369 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 369 A C 1.664 179.231 177.584 -0.028 0.000 1.061 369 A CA 0.752 52.775 52.037 -0.024 0.000 0.758 369 A CB -0.531 18.463 19.000 -0.010 0.000 0.991 369 A HN 1.936 nan 8.150 nan 0.000 0.502 370 G N 0.922 109.706 108.800 -0.027 0.000 2.217 370 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 370 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 370 G C 0.165 175.043 174.900 -0.036 0.000 0.990 370 G CA 0.387 45.472 45.100 -0.024 0.000 0.627 370 G HN 0.797 nan 8.290 nan 0.000 0.522 371 L N 0.359 121.548 121.223 -0.058 0.000 2.399 371 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 371 L C 0.997 177.820 176.870 -0.077 0.000 1.089 371 L CA -0.563 54.230 54.840 -0.079 0.000 0.802 371 L CB 1.140 43.125 42.059 -0.124 0.000 1.180 371 L HN 0.244 nan 8.230 nan 0.000 0.454 372 N N 2.051 120.704 118.700 -0.078 0.000 3.298 372 N HA 0.255 4.995 4.740 -0.000 0.000 0.292 372 N C -0.685 174.789 175.510 -0.059 0.000 1.271 372 N CA -0.387 52.628 53.050 -0.057 0.000 1.184 372 N CB 0.130 38.587 38.487 -0.050 0.000 1.452 372 N HN 0.436 nan 8.380 nan 0.000 0.534 373 I N 2.358 122.884 120.570 -0.073 0.000 2.379 373 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 373 I C 0.119 176.240 176.117 0.007 0.000 1.063 373 I CA -0.504 60.762 61.300 -0.056 0.000 1.351 373 I CB 1.211 39.134 38.000 -0.128 0.000 1.410 373 I HN 0.019 nan 8.210 nan 0.000 0.505 374 V N 6.145 126.087 119.914 0.046 0.000 2.432 374 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 374 V C 1.162 177.291 176.094 0.058 0.000 1.046 374 V CA 0.067 62.398 62.300 0.050 0.000 0.945 374 V CB 1.116 32.977 31.823 0.063 0.000 0.992 374 V HN 0.920 nan 8.190 nan 0.000 0.471 375 T N 0.378 114.958 114.554 0.043 0.000 3.044 375 T HA 0.320 4.670 4.350 -0.000 0.000 0.260 375 T C 0.270 174.990 174.700 0.032 0.000 1.019 375 T CA -0.229 61.896 62.100 0.043 0.000 0.921 375 T CB 0.347 69.238 68.868 0.039 0.000 1.053 375 T HN 0.523 nan 8.240 nan 0.000 0.533 376 E N 1.690 121.908 120.200 0.030 0.000 2.293 376 E HA 0.367 4.717 4.350 -0.000 0.000 0.270 376 E C -0.839 175.781 176.600 0.034 0.000 0.879 376 E CA -0.587 55.828 56.400 0.025 0.000 0.756 376 E CB 1.894 31.605 29.700 0.018 0.000 1.208 376 E HN 0.097 nan 8.360 nan 0.000 0.428 377 T N 2.107 116.683 114.554 0.037 0.000 2.866 377 T HA 0.143 4.493 4.350 -0.000 0.000 0.293 377 T C -0.097 174.641 174.700 0.063 0.000 1.005 377 T CA 0.623 62.764 62.100 0.070 0.000 1.162 377 T CB 0.044 68.934 68.868 0.037 0.000 0.968 377 T HN 0.234 nan 8.240 nan 0.000 0.530 378 T N 4.122 118.732 114.554 0.093 0.000 2.890 378 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 378 T C -0.497 174.260 174.700 0.095 0.000 0.993 378 T CA -0.903 61.235 62.100 0.063 0.000 0.979 378 T CB 1.018 69.905 68.868 0.031 0.000 0.967 378 T HN 0.451 nan 8.240 nan 0.000 0.441 379 D N 2.930 123.379 120.400 0.083 0.000 2.425 379 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 379 D C 0.413 176.750 176.300 0.061 0.000 1.147 379 D CA 0.320 54.378 54.000 0.097 0.000 0.879 379 D CB 0.857 41.695 40.800 0.064 0.000 1.179 379 D HN 0.401 nan 8.370 nan 0.000 0.456 380 R N 1.218 121.753 120.500 0.059 0.000 2.579 380 R HA 0.095 4.435 4.340 -0.000 0.000 0.260 380 R C -1.230 175.084 176.300 0.024 0.000 1.103 380 R CA -0.624 55.492 56.100 0.027 0.000 0.942 380 R CB 1.387 31.690 30.300 0.005 0.000 1.251 380 R HN 0.332 nan 8.270 nan 0.000 0.450 381 E N 4.977 125.189 120.200 0.020 0.000 2.166 381 E HA 0.158 4.508 4.350 -0.000 0.000 0.279 381 E C -0.813 175.792 176.600 0.008 0.000 1.095 381 E CA -0.159 56.251 56.400 0.017 0.000 0.888 381 E CB 0.533 30.242 29.700 0.015 0.000 1.041 381 E HN 0.353 nan 8.360 nan 0.000 0.414 382 L N 3.713 124.937 121.223 0.002 0.000 2.334 382 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 382 L C 0.890 177.766 176.870 0.010 0.000 1.036 382 L CA -0.486 54.357 54.840 0.004 0.000 0.807 382 L CB 1.795 43.845 42.059 -0.014 0.000 1.231 382 L HN 0.590 nan 8.230 nan 0.000 0.438 383 T N -1.347 113.218 114.554 0.018 0.000 3.075 383 T HA 0.099 4.449 4.350 -0.000 0.000 0.251 383 T C 0.242 174.955 174.700 0.023 0.000 0.979 383 T CA 0.315 62.425 62.100 0.016 0.000 1.033 383 T CB 0.669 69.545 68.868 0.013 0.000 1.104 383 T HN 0.595 nan 8.240 nan 0.000 0.473 384 T N 2.788 117.361 114.554 0.032 0.000 2.879 384 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 384 T C -0.873 173.856 174.700 0.048 0.000 0.993 384 T CA -0.715 61.408 62.100 0.038 0.000 0.975 384 T CB 2.108 71.000 68.868 0.039 0.000 0.981 384 T HN 0.224 nan 8.240 nan 0.000 0.439 385 V N 0.973 120.917 119.914 0.050 0.000 2.962 385 V HA 0.870 4.990 4.120 -0.000 0.000 0.313 385 V C -0.769 175.334 176.094 0.015 0.000 1.099 385 V CA -1.246 61.086 62.300 0.053 0.000 0.971 385 V CB 2.188 34.088 31.823 0.129 0.000 1.028 385 V HN 0.986 nan 8.190 nan 0.000 0.430 386 M N 3.148 122.722 119.600 -0.044 0.000 2.465 386 M HA 0.770 5.250 4.480 -0.000 0.000 0.316 386 M C -0.913 175.328 176.300 -0.099 0.000 1.121 386 M CA -0.258 55.021 55.300 -0.036 0.000 0.934 386 M CB 2.096 34.706 32.600 0.015 0.000 1.692 386 M HN 1.024 nan 8.290 nan 0.000 0.444 387 S N 3.400 119.057 115.700 -0.071 0.000 2.614 387 S HA 0.592 5.062 4.470 -0.000 0.000 0.288 387 S C -1.468 173.052 174.600 -0.133 0.000 1.137 387 S CA -0.788 57.349 58.200 -0.104 0.000 0.992 387 S CB 1.091 64.240 63.200 -0.084 0.000 1.026 387 S HN 0.855 nan 8.310 nan 0.000 0.486 388 N N 2.014 120.599 118.700 -0.191 0.000 2.456 388 N HA 0.631 5.371 4.740 -0.000 0.000 0.296 388 N C -1.288 173.863 175.510 -0.598 0.000 1.102 388 N CA -0.391 52.426 53.050 -0.388 0.000 0.924 388 N CB 1.893 40.133 38.487 -0.412 0.000 1.186 388 N HN 0.534 nan 8.380 nan 0.000 0.492 389 S N 1.051 116.217 115.700 -0.890 0.000 2.575 389 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 389 S C -1.335 172.580 174.600 -1.141 0.000 1.139 389 S CA -0.620 56.996 58.200 -0.974 0.000 0.954 389 S CB 0.801 63.729 63.200 -0.454 0.000 1.054 389 S HN 0.311 nan 8.310 nan 0.000 0.483 390 F N 0.587 119.974 119.950 -0.939 0.000 2.588 390 F HA 0.881 5.408 4.527 -0.000 0.000 0.314 390 F C 0.668 176.317 175.800 -0.251 0.000 1.069 390 F CA -0.862 56.889 58.000 -0.415 0.000 0.931 390 F CB 1.942 40.790 39.000 -0.252 0.000 1.260 390 F HN 0.737 nan 8.300 nan 0.000 0.465 391 G N 0.314 109.223 108.800 0.182 0.000 2.642 391 G HA2 0.598 4.557 3.960 -0.000 0.000 0.293 391 G HA3 0.598 4.557 3.960 -0.000 0.000 0.293 391 G C -1.498 173.588 174.900 0.309 0.000 1.341 391 G CA -0.740 44.460 45.100 0.166 0.000 0.916 391 G HN 0.220 nan 8.290 nan 0.000 0.474 392 F N 0.423 120.481 119.950 0.180 0.000 2.646 392 F HA 0.347 4.874 4.527 -0.000 0.000 0.363 392 F C 1.745 177.608 175.800 0.107 0.000 1.143 392 F CA 1.085 59.172 58.000 0.144 0.000 1.356 392 F CB 0.491 39.580 39.000 0.149 0.000 1.055 392 F HN 1.134 nan 8.300 nan 0.000 0.606 393 G N 0.479 109.435 108.800 0.261 0.000 2.176 393 G HA2 0.051 4.011 3.960 -0.000 0.000 0.253 393 G HA3 0.051 4.011 3.960 -0.000 0.000 0.253 393 G C 0.849 175.821 174.900 0.120 0.000 0.979 393 G CA 0.326 45.516 45.100 0.149 0.000 0.641 393 G HN 1.961 nan 8.290 nan 0.000 0.530 394 G N -1.085 107.800 108.800 0.141 0.000 2.272 394 G HA2 0.123 4.083 3.960 -0.000 0.000 0.280 394 G HA3 0.123 4.083 3.960 -0.000 0.000 0.280 394 G C 0.275 175.239 174.900 0.106 0.000 1.067 394 G CA 1.340 46.496 45.100 0.094 0.000 0.902 394 G HN 1.976 nan 8.290 nan 0.000 0.500 395 T N 0.211 114.862 114.554 0.162 0.000 2.794 395 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 395 T C -0.197 174.673 174.700 0.284 0.000 0.987 395 T CA -0.655 61.565 62.100 0.201 0.000 0.993 395 T CB 0.499 69.488 68.868 0.203 0.000 0.939 395 T HN 0.305 nan 8.240 nan 0.000 0.449 396 N N 2.815 121.699 118.700 0.307 0.000 2.258 396 N HA 0.711 5.451 4.740 -0.000 0.000 0.299 396 N C -1.291 174.340 175.510 0.201 0.000 1.047 396 N CA -0.585 52.667 53.050 0.337 0.000 0.814 396 N CB 2.113 40.769 38.487 0.281 0.000 1.413 396 N HN 0.768 nan 8.380 nan 0.000 0.478 397 A N 0.794 123.598 122.820 -0.027 0.000 2.449 397 A HA 0.812 5.132 4.320 -0.000 0.000 0.302 397 A C -0.790 176.723 177.584 -0.118 0.000 1.048 397 A CA -0.481 51.450 52.037 -0.177 0.000 0.708 397 A CB 1.354 20.007 19.000 -0.577 0.000 1.274 397 A HN 0.446 nan 8.150 nan 0.000 0.410 398 T N 2.069 116.619 114.554 -0.007 0.000 2.916 398 T HA 0.601 4.951 4.350 -0.000 0.000 0.298 398 T C -0.901 173.848 174.700 0.082 0.000 1.031 398 T CA -0.255 61.846 62.100 0.002 0.000 0.993 398 T CB 0.975 69.865 68.868 0.036 0.000 1.045 398 T HN 0.499 nan 8.240 nan 0.000 0.454 399 L N 2.636 123.878 121.223 0.031 0.000 2.346 399 L HA 0.781 5.121 4.340 -0.000 0.000 0.276 399 L C -0.797 176.092 176.870 0.031 0.000 1.006 399 L CA -1.119 53.749 54.840 0.048 0.000 0.817 399 L CB 2.005 44.053 42.059 -0.018 0.000 1.272 399 L HN 0.336 nan 8.230 nan 0.000 0.421 400 V N 3.856 123.800 119.914 0.050 0.000 2.495 400 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 400 V C -0.198 175.914 176.094 0.030 0.000 1.031 400 V CA -0.395 61.931 62.300 0.042 0.000 0.871 400 V CB 1.906 33.764 31.823 0.059 0.000 0.988 400 V HN 0.711 nan 8.190 nan 0.000 0.432 401 M N 5.073 124.687 119.600 0.024 0.000 2.326 401 M HA 0.651 5.131 4.480 -0.000 0.000 0.306 401 M C -0.634 175.680 176.300 0.023 0.000 1.054 401 M CA -0.371 54.939 55.300 0.017 0.000 0.922 401 M CB 2.586 35.191 32.600 0.008 0.000 1.632 401 M HN 0.555 nan 8.290 nan 0.000 0.436 402 R N 1.627 122.137 120.500 0.017 0.000 2.621 402 R HA 0.467 4.807 4.340 -0.000 0.000 0.284 402 R C -1.066 175.237 176.300 0.006 0.000 0.998 402 R CA -0.775 55.334 56.100 0.015 0.000 0.895 402 R CB 1.920 32.228 30.300 0.014 0.000 1.195 402 R HN 0.642 nan 8.270 nan 0.000 0.450 403 K N 3.094 123.497 120.400 0.005 0.000 2.485 403 K HA 0.081 4.401 4.320 -0.000 0.000 0.277 403 K C -0.241 176.348 176.600 -0.018 0.000 0.990 403 K CA 0.276 56.558 56.287 -0.009 0.000 0.994 403 K CB 0.506 33.001 32.500 -0.008 0.000 0.906 403 K HN 0.413 nan 8.250 nan 0.000 0.488 404 L N 2.900 124.103 121.223 -0.034 0.000 2.375 404 L HA 0.276 4.616 4.340 -0.000 0.000 0.268 404 L C 0.508 177.358 176.870 -0.034 0.000 1.058 404 L CA -0.966 53.853 54.840 -0.034 0.000 0.803 404 L CB 0.864 42.896 42.059 -0.044 0.000 1.212 404 L HN 0.416 nan 8.230 nan 0.000 0.451 405 K N 1.543 121.927 120.400 -0.026 0.000 2.295 405 K HA 0.346 4.666 4.320 -0.000 0.000 0.270 405 K C -0.290 176.293 176.600 -0.029 0.000 1.011 405 K CA 0.151 56.424 56.287 -0.023 0.000 0.953 405 K CB 0.708 33.198 32.500 -0.018 0.000 0.956 405 K HN 0.799 nan 8.250 nan 0.000 0.477 406 D N 0.000 120.384 120.400 -0.027 0.000 6.856 406 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 406 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 406 D CB 0.000 nan 40.800 nan 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683