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 2v6a_1_C DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTAVGKLEGE REVTLSFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA cKWSPELAAA DATA SEQUENCE cEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.588 177.584 0.006 0.000 1.274 9 A CA 0.000 52.040 52.037 0.005 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 G N 0.316 109.122 108.800 0.010 0.000 2.494 10 G HA2 0.685 4.645 3.960 0.000 0.000 0.270 10 G HA3 0.685 4.645 3.960 0.000 0.000 0.270 10 G C 0.604 175.514 174.900 0.016 0.000 1.423 10 G CA 0.059 45.166 45.100 0.011 0.000 1.055 10 G HN 2.167 nan 8.290 nan 0.000 0.536 11 A N -0.526 122.305 122.820 0.019 0.000 2.484 11 A HA 0.585 4.905 4.320 0.000 0.000 0.268 11 A C 0.810 178.423 177.584 0.049 0.000 1.114 11 A CA 0.481 52.533 52.037 0.026 0.000 0.780 11 A CB -0.404 18.609 19.000 0.021 0.000 1.061 11 A HN 1.185 nan 8.150 nan 0.000 0.505 12 G N 0.646 109.481 108.800 0.057 0.000 2.938 12 G HA2 0.530 4.490 3.960 0.000 0.000 0.258 12 G HA3 0.530 4.490 3.960 0.000 0.000 0.258 12 G C -0.706 174.292 174.900 0.164 0.000 1.356 12 G CA -0.676 44.484 45.100 0.100 0.000 1.052 12 G HN 0.701 nan 8.290 nan 0.000 0.550 13 F N 0.983 120.955 119.950 0.036 0.000 2.421 13 F HA 0.556 5.083 4.527 0.000 0.000 0.358 13 F C 0.307 176.123 175.800 0.026 0.000 1.115 13 F CA -1.073 56.959 58.000 0.052 0.000 1.160 13 F CB 1.009 40.070 39.000 0.102 0.000 1.123 13 F HN 0.188 nan 8.300 nan 0.000 0.508 14 K N 6.214 126.370 120.400 -0.406 0.000 2.425 14 K HA 0.672 4.992 4.320 0.000 0.000 0.259 14 K C -0.668 175.526 176.600 -0.676 0.000 0.978 14 K CA -0.721 55.258 56.287 -0.514 0.000 0.883 14 K CB 1.012 33.383 32.500 -0.216 0.000 1.110 14 K HN 0.810 nan 8.250 nan 0.000 0.436 15 A N 2.819 125.097 122.820 -0.904 0.000 2.483 15 A HA 0.591 4.911 4.320 0.000 0.000 0.238 15 A C 0.494 177.938 177.584 -0.233 0.000 1.070 15 A CA 0.878 52.605 52.037 -0.516 0.000 0.770 15 A CB 0.035 18.830 19.000 -0.342 0.000 1.008 15 A HN 1.024 nan 8.150 nan 0.000 0.497 16 G N -0.895 107.819 108.800 -0.143 0.000 2.381 16 G HA2 0.318 4.278 3.960 0.000 0.000 0.672 16 G HA3 0.318 4.278 3.960 0.000 0.000 0.672 16 G C -0.924 173.907 174.900 -0.115 0.000 1.324 16 G CA -0.446 44.590 45.100 -0.106 0.000 0.975 16 G HN 1.444 nan 8.290 nan 0.000 0.593 17 V N 1.502 121.377 119.914 -0.066 0.000 2.498 17 V HA 0.638 4.758 4.120 0.000 0.000 0.279 17 V C 0.690 176.749 176.094 -0.058 0.000 1.048 17 V CA 0.561 62.827 62.300 -0.058 0.000 0.967 17 V CB 1.088 32.944 31.823 0.056 0.000 0.988 17 V HN 1.049 nan 8.190 nan 0.000 0.473 18 K N 1.941 122.286 120.400 -0.092 0.000 2.433 18 K HA 0.636 4.956 4.320 0.000 0.000 0.252 18 K C -1.378 175.159 176.600 -0.104 0.000 1.015 18 K CA -1.096 55.150 56.287 -0.069 0.000 0.860 18 K CB 1.628 34.099 32.500 -0.049 0.000 1.359 18 K HN 0.318 nan 8.250 nan 0.000 0.452 19 D N 0.916 121.289 120.400 -0.045 0.000 2.455 19 D HA 0.034 4.674 4.640 0.000 0.000 0.241 19 D C 0.505 176.821 176.300 0.027 0.000 1.138 19 D CA 0.166 54.158 54.000 -0.013 0.000 0.877 19 D CB 0.228 41.050 40.800 0.036 0.000 1.187 19 D HN 0.454 nan 8.370 nan 0.000 0.451 20 Y N 1.374 121.728 120.300 0.091 0.000 2.256 20 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 20 Y C 2.386 178.406 175.900 0.201 0.000 1.155 20 Y CA 1.120 59.316 58.100 0.159 0.000 1.203 20 Y CB -0.223 38.269 38.460 0.053 0.000 0.980 20 Y HN 0.455 nan 8.280 nan 0.000 0.530 21 R N 0.451 121.113 120.500 0.270 0.000 2.193 21 R HA -0.127 4.213 4.340 0.000 0.000 0.229 21 R C 1.621 178.040 176.300 0.197 0.000 1.110 21 R CA 1.492 57.728 56.100 0.228 0.000 0.988 21 R CB -1.055 29.318 30.300 0.122 0.000 0.871 21 R HN 0.365 nan 8.270 nan 0.000 0.458 22 L N 0.810 122.114 121.223 0.135 0.000 2.191 22 L HA -0.067 4.273 4.340 0.000 0.000 0.212 22 L C 1.504 178.384 176.870 0.016 0.000 1.103 22 L CA 1.435 56.316 54.840 0.069 0.000 0.769 22 L CB -0.180 41.903 42.059 0.039 0.000 0.908 22 L HN 0.295 nan 8.230 nan 0.000 0.438 23 T N -3.233 111.323 114.554 0.003 0.000 3.019 23 T HA 0.059 4.409 4.350 0.000 0.000 0.247 23 T C 0.974 175.445 174.700 -0.382 0.000 0.992 23 T CA 0.246 62.196 62.100 -0.252 0.000 1.036 23 T CB 0.152 68.756 68.868 -0.441 0.000 1.063 23 T HN 0.110 nan 8.240 nan 0.000 0.476 24 Y N -0.335 120.009 120.300 0.074 0.000 2.481 24 Y HA 0.421 4.971 4.550 0.000 0.000 0.247 24 Y C -0.013 175.938 175.900 0.086 0.000 1.151 24 Y CA -1.165 56.961 58.100 0.044 0.000 1.238 24 Y CB 0.477 38.960 38.460 0.039 0.000 1.179 24 Y HN 0.165 nan 8.280 nan 0.000 0.524 25 Y N 2.301 122.651 120.300 0.084 0.000 2.434 25 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 25 Y C 0.034 175.953 175.900 0.032 0.000 0.965 25 Y CA -1.484 56.644 58.100 0.048 0.000 1.205 25 Y CB 0.621 39.104 38.460 0.038 0.000 1.121 25 Y HN 0.036 nan 8.280 nan 0.000 0.507 26 T N 5.544 119.912 114.554 -0.310 0.000 3.317 26 T HA 0.281 4.631 4.350 0.000 0.000 0.361 26 T C -2.362 172.193 174.700 -0.242 0.000 1.499 26 T CA -1.802 60.146 62.100 -0.253 0.000 1.529 26 T CB 1.049 69.846 68.868 -0.118 0.000 0.997 26 T HN 0.442 nan 8.240 nan 0.000 0.624 27 P HA 0.062 nan 4.420 nan 0.000 0.230 27 P C 0.271 177.542 177.300 -0.049 0.000 1.158 27 P CA 0.679 63.617 63.100 -0.270 0.000 0.769 27 P CB 0.236 31.721 31.700 -0.357 0.000 0.807 28 D N -1.885 118.490 120.400 -0.040 0.000 2.349 28 D HA 0.005 4.645 4.640 0.000 0.000 0.214 28 D C 0.321 176.644 176.300 0.037 0.000 1.063 28 D CA -0.257 53.742 54.000 -0.001 0.000 0.847 28 D CB -0.523 40.266 40.800 -0.018 0.000 0.933 28 D HN 0.188 nan 8.370 nan 0.000 0.513 29 Y N 1.693 121.958 120.300 -0.060 0.000 2.442 29 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 29 Y C -0.148 175.682 175.900 -0.117 0.000 1.129 29 Y CA -0.353 57.699 58.100 -0.081 0.000 1.365 29 Y CB 0.630 39.047 38.460 -0.072 0.000 1.233 29 Y HN -0.334 nan 8.280 nan 0.000 0.529 30 V N 8.550 128.038 119.914 -0.711 0.000 2.364 30 V HA 0.191 4.311 4.120 0.000 0.000 0.272 30 V C -0.151 175.296 176.094 -1.078 0.000 1.036 30 V CA -0.803 61.101 62.300 -0.661 0.000 0.880 30 V CB 0.532 32.121 31.823 -0.389 0.000 0.991 30 V HN 0.734 nan 8.190 nan 0.000 0.460 31 V N 4.197 123.627 119.914 -0.807 0.000 2.763 31 V HA 0.356 4.476 4.120 0.000 0.000 0.306 31 V C 0.532 176.396 176.094 -0.383 0.000 1.059 31 V CA -0.476 61.450 62.300 -0.623 0.000 1.138 31 V CB 0.129 31.663 31.823 -0.483 0.000 0.940 31 V HN 0.826 nan 8.190 nan 0.000 0.489 32 R N 2.724 123.093 120.500 -0.218 0.000 2.500 32 R HA 0.271 4.611 4.340 0.000 0.000 0.275 32 R C 0.333 176.582 176.300 -0.086 0.000 1.051 32 R CA -0.548 55.480 56.100 -0.121 0.000 1.088 32 R CB 0.725 31.002 30.300 -0.037 0.000 1.063 32 R HN 0.783 nan 8.270 nan 0.000 0.511 33 D N 0.580 120.940 120.400 -0.067 0.000 2.378 33 D HA -0.087 4.553 4.640 0.000 0.000 0.222 33 D C 1.401 177.683 176.300 -0.031 0.000 0.980 33 D CA 1.331 55.302 54.000 -0.049 0.000 0.907 33 D CB 0.197 40.977 40.800 -0.033 0.000 0.899 33 D HN 0.622 nan 8.370 nan 0.000 0.527 34 T N -2.822 111.723 114.554 -0.015 0.000 3.040 34 T HA 0.040 4.390 4.350 0.000 0.000 0.250 34 T C 0.529 175.237 174.700 0.013 0.000 1.058 34 T CA -0.511 61.595 62.100 0.010 0.000 0.988 34 T CB 0.434 69.320 68.868 0.031 0.000 0.993 34 T HN -0.233 nan 8.240 nan 0.000 0.519 35 D N 1.769 122.173 120.400 0.007 0.000 2.414 35 D HA 0.320 4.960 4.640 0.000 0.000 0.242 35 D C -0.184 176.104 176.300 -0.019 0.000 1.129 35 D CA -0.392 53.632 54.000 0.039 0.000 0.885 35 D CB 0.714 41.546 40.800 0.053 0.000 1.198 35 D HN 0.187 nan 8.370 nan 0.000 0.437 36 I N 2.094 122.674 120.570 0.017 0.000 2.371 36 I HA 0.125 4.295 4.170 0.000 0.000 0.290 36 I C 0.098 176.247 176.117 0.054 0.000 1.028 36 I CA -0.086 61.160 61.300 -0.089 0.000 1.345 36 I CB 0.467 38.263 38.000 -0.341 0.000 1.407 36 I HN 0.051 nan 8.210 nan 0.000 0.501 37 L N 6.137 127.260 121.223 -0.168 0.000 2.334 37 L HA 0.878 5.218 4.340 0.000 0.000 0.276 37 L C -0.060 176.684 176.870 -0.210 0.000 1.014 37 L CA -0.787 53.939 54.840 -0.191 0.000 0.815 37 L CB 1.571 43.269 42.059 -0.601 0.000 1.268 37 L HN 0.657 nan 8.230 nan 0.000 0.428 38 A N 2.024 124.920 122.820 0.127 0.000 2.365 38 A HA 0.883 5.203 4.320 0.000 0.000 0.318 38 A C -0.692 176.981 177.584 0.147 0.000 1.091 38 A CA -0.545 51.527 52.037 0.058 0.000 0.763 38 A CB 1.718 20.719 19.000 0.001 0.000 1.248 38 A HN 0.755 nan 8.150 nan 0.000 0.442 39 A N 1.759 124.546 122.820 -0.056 0.000 2.267 39 A HA 0.732 5.052 4.320 0.000 0.000 0.315 39 A C -1.188 176.040 177.584 -0.594 0.000 1.297 39 A CA -0.278 51.491 52.037 -0.447 0.000 0.865 39 A CB -0.076 18.459 19.000 -0.774 0.000 1.165 39 A HN 0.622 nan 8.150 nan 0.000 0.513 40 F N 1.421 121.165 119.950 -0.343 0.000 2.436 40 F HA 0.486 5.013 4.527 0.000 0.000 0.340 40 F C 0.895 176.541 175.800 -0.258 0.000 1.113 40 F CA -0.351 57.490 58.000 -0.264 0.000 1.022 40 F CB 1.733 40.591 39.000 -0.236 0.000 1.128 40 F HN 0.614 nan 8.300 nan 0.000 0.466 41 R N 5.199 125.692 120.500 -0.012 0.000 2.196 41 R HA 0.451 4.791 4.340 0.000 0.000 0.340 41 R C -0.961 175.354 176.300 0.025 0.000 1.043 41 R CA -0.265 55.834 56.100 -0.002 0.000 0.883 41 R CB 0.515 30.817 30.300 0.003 0.000 1.078 41 R HN 0.847 nan 8.270 nan 0.000 0.462 42 M N 3.649 123.270 119.600 0.036 0.000 2.294 42 M HA 0.297 4.777 4.480 0.000 0.000 0.335 42 M C -1.162 175.190 176.300 0.088 0.000 1.079 42 M CA -0.294 55.012 55.300 0.011 0.000 0.982 42 M CB 2.217 34.798 32.600 -0.032 0.000 1.651 42 M HN 0.455 nan 8.290 nan 0.000 0.437 43 T N 6.138 120.729 114.554 0.061 0.000 3.053 43 T HA 0.449 4.799 4.350 0.000 0.000 0.363 43 T C -2.635 172.105 174.700 0.067 0.000 1.239 43 T CA -1.159 60.995 62.100 0.089 0.000 1.071 43 T CB 0.612 69.524 68.868 0.073 0.000 1.089 43 T HN 0.417 nan 8.240 nan 0.000 0.527 44 P HA 0.145 nan 4.420 nan 0.000 0.272 44 P C 0.153 177.477 177.300 0.039 0.000 1.223 44 P CA -0.594 62.523 63.100 0.028 0.000 0.784 44 P CB 0.566 32.264 31.700 -0.002 0.000 0.923 45 Q N 2.074 121.889 119.800 0.024 0.000 2.421 45 Q HA 0.141 4.481 4.340 0.000 0.000 0.255 45 Q C -1.973 174.042 176.000 0.025 0.000 1.013 45 Q CA -1.290 54.528 55.803 0.026 0.000 0.895 45 Q CB -0.780 27.971 28.738 0.023 0.000 1.271 45 Q HN 0.328 nan 8.270 nan 0.000 0.460 46 P HA -0.054 nan 4.420 nan 0.000 0.264 46 P C 0.570 177.880 177.300 0.017 0.000 1.183 46 P CA 1.179 64.293 63.100 0.023 0.000 0.763 46 P CB 0.229 31.941 31.700 0.019 0.000 0.807 47 G N 1.258 110.067 108.800 0.014 0.000 2.199 47 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 47 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 47 G C -0.030 174.870 174.900 -0.001 0.000 0.982 47 G CA -0.050 45.054 45.100 0.008 0.000 0.632 47 G HN 0.536 nan 8.290 nan 0.000 0.529 48 V N 2.636 122.546 119.914 -0.006 0.000 2.333 48 V HA 0.448 4.568 4.120 0.000 0.000 0.274 48 V C -1.604 174.450 176.094 -0.067 0.000 1.028 48 V CA -1.625 60.661 62.300 -0.024 0.000 0.851 48 V CB 1.340 33.154 31.823 -0.016 0.000 1.000 48 V HN 0.130 nan 8.190 nan 0.000 0.456 49 P HA 0.137 nan 4.420 nan 0.000 0.268 49 P C -1.838 175.310 177.300 -0.254 0.000 1.205 49 P CA -1.234 61.777 63.100 -0.148 0.000 0.771 49 P CB 0.231 31.855 31.700 -0.127 0.000 0.858 50 P HA -0.195 nan 4.420 nan 0.000 0.216 50 P C 0.940 177.954 177.300 -0.476 0.000 1.150 50 P CA 1.606 64.342 63.100 -0.606 0.000 0.837 50 P CB 0.175 31.184 31.700 -1.152 0.000 0.786 51 E N 0.042 119.946 120.200 -0.492 0.000 2.110 51 E HA -0.199 4.151 4.350 0.000 0.000 0.193 51 E C 2.112 178.451 176.600 -0.436 0.000 0.988 51 E CA 1.213 57.192 56.400 -0.701 0.000 0.804 51 E CB -0.693 28.485 29.700 -0.871 0.000 0.745 51 E HN 0.283 nan 8.360 nan 0.000 0.458 52 E N -0.062 119.983 120.200 -0.258 0.000 2.107 52 E HA -0.101 4.249 4.350 0.000 0.000 0.191 52 E C 1.695 178.217 176.600 -0.129 0.000 0.982 52 E CA 1.029 57.364 56.400 -0.107 0.000 0.809 52 E CB -0.391 29.287 29.700 -0.038 0.000 0.756 52 E HN 0.255 nan 8.360 nan 0.000 0.459 53 C N -0.187 118.998 119.300 -0.193 0.000 2.432 53 C HA 0.016 4.476 4.460 0.000 0.000 0.277 53 C C 2.633 177.446 174.990 -0.295 0.000 1.249 53 C CA 1.099 59.981 59.018 -0.226 0.000 1.725 53 C CB -1.329 26.283 27.740 -0.213 0.000 2.028 53 C HN 0.687 nan 8.230 nan 0.000 0.477 54 G N 0.274 108.909 108.800 -0.275 0.000 2.418 54 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 54 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 54 G C 1.880 176.653 174.900 -0.211 0.000 1.158 54 G CA 1.087 46.042 45.100 -0.240 0.000 0.771 54 G HN 0.621 nan 8.290 nan 0.000 0.545 55 A N 1.190 123.925 122.820 -0.142 0.000 1.902 55 A HA 0.244 4.564 4.320 0.000 0.000 0.217 55 A C 2.826 180.213 177.584 -0.328 0.000 1.181 55 A CA 2.296 54.305 52.037 -0.046 0.000 0.623 55 A CB -0.803 18.276 19.000 0.132 0.000 0.818 55 A HN 0.797 nan 8.150 nan 0.000 0.443 56 A N -0.553 121.937 122.820 -0.550 0.000 1.902 56 A HA -0.018 4.302 4.320 0.000 0.000 0.217 56 A C 2.241 179.225 177.584 -0.999 0.000 1.181 56 A CA 1.830 53.156 52.037 -1.185 0.000 0.623 56 A CB -0.989 17.462 19.000 -0.914 0.000 0.818 56 A HN 0.397 nan 8.150 nan 0.000 0.443 57 V N -0.126 119.344 119.914 -0.741 0.000 2.287 57 V HA -0.273 3.847 4.120 0.000 0.000 0.248 57 V C 3.070 178.835 176.094 -0.547 0.000 1.053 57 V CA 2.061 63.920 62.300 -0.735 0.000 1.027 57 V CB -1.268 30.059 31.823 -0.827 0.000 0.646 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.172 122.396 122.820 -0.421 0.000 1.902 58 A HA -0.110 4.210 4.320 0.000 0.000 0.217 58 A C 2.414 179.777 177.584 -0.369 0.000 1.181 58 A CA 2.167 54.040 52.037 -0.274 0.000 0.623 58 A CB -0.783 18.136 19.000 -0.134 0.000 0.818 58 A HN 0.573 nan 8.150 nan 0.000 0.443 59 A N -0.477 121.903 122.820 -0.733 0.000 1.855 59 A HA -0.121 4.199 4.320 0.000 0.000 0.215 59 A C 1.859 179.106 177.584 -0.562 0.000 1.191 59 A CA 1.517 52.860 52.037 -1.157 0.000 0.613 59 A CB -0.392 17.785 19.000 -1.372 0.000 0.829 59 A HN 0.467 nan 8.150 nan 0.000 0.442 60 E N 0.378 120.256 120.200 -0.537 0.000 2.502 60 E HA -0.029 4.321 4.350 0.000 0.000 0.194 60 E C 1.321 177.823 176.600 -0.164 0.000 1.062 60 E CA 0.867 57.079 56.400 -0.313 0.000 0.867 60 E CB -0.048 29.343 29.700 -0.516 0.000 0.888 60 E HN 0.710 nan 8.360 nan 0.000 0.510 61 S N -0.896 114.724 115.700 -0.134 0.000 2.568 61 S HA 0.138 4.609 4.470 0.000 0.000 0.232 61 S C 1.352 176.027 174.600 0.124 0.000 0.975 61 S CA 0.224 58.448 58.200 0.040 0.000 0.949 61 S CB 0.330 63.623 63.200 0.155 0.000 0.829 61 S HN 0.143 nan 8.310 nan 0.000 0.479 62 S N 1.451 117.183 115.700 0.054 0.000 4.207 62 S HA 0.164 4.634 4.470 0.000 0.000 0.177 62 S C 1.337 175.957 174.600 0.034 0.000 0.981 62 S CA 0.582 58.835 58.200 0.088 0.000 1.097 62 S CB -0.244 63.065 63.200 0.182 0.000 1.525 62 S HN 0.505 nan 8.310 nan 0.000 0.686 63 T N -0.951 113.639 114.554 0.060 0.000 2.986 63 T HA 0.487 4.837 4.350 0.000 0.000 0.264 63 T C 0.779 175.530 174.700 0.084 0.000 0.964 63 T CA 0.375 62.527 62.100 0.087 0.000 0.895 63 T CB 0.199 69.177 68.868 0.184 0.000 1.163 63 T HN 0.736 nan 8.240 nan 0.000 0.517 64 G N 0.284 109.093 108.800 0.016 0.000 2.434 64 G HA2 0.571 4.531 3.960 0.000 0.000 0.330 64 G HA3 0.571 4.531 3.960 0.000 0.000 0.330 64 G C -0.882 174.073 174.900 0.093 0.000 1.155 64 G CA -0.297 44.836 45.100 0.056 0.000 0.917 64 G HN 0.243 nan 8.290 nan 0.000 0.493 65 T N -0.691 113.943 114.554 0.134 0.000 2.676 65 T HA 0.438 4.788 4.350 0.000 0.000 0.269 65 T C 0.675 175.491 174.700 0.194 0.000 0.952 65 T CA -0.535 61.687 62.100 0.204 0.000 1.040 65 T CB 0.790 69.740 68.868 0.137 0.000 1.352 65 T HN 0.667 nan 8.240 nan 0.000 0.554 66 W N 0.630 122.014 121.300 0.141 0.000 2.905 66 W HA 0.306 4.966 4.660 0.000 0.000 0.251 66 W C 0.303 176.790 176.519 -0.053 0.000 1.305 66 W CA 0.275 57.656 57.345 0.061 0.000 1.465 66 W CB -0.997 28.525 29.460 0.104 0.000 1.122 66 W HN 0.512 nan 8.180 nan 0.000 0.659 67 T N 0.926 115.008 114.554 -0.787 0.000 2.896 67 T HA 0.344 4.694 4.350 0.000 0.000 0.297 67 T C -0.469 173.998 174.700 -0.389 0.000 1.108 67 T CA -0.296 61.371 62.100 -0.722 0.000 1.004 67 T CB 1.937 70.001 68.868 -1.340 0.000 1.159 67 T HN -0.228 nan 8.240 nan 0.000 0.499 68 T N 2.620 117.057 114.554 -0.196 0.000 2.870 68 T HA 0.464 4.814 4.350 0.000 0.000 0.300 68 T C 0.186 174.951 174.700 0.109 0.000 0.989 68 T CA -0.384 61.708 62.100 -0.014 0.000 1.139 68 T CB 0.185 69.081 68.868 0.046 0.000 0.920 68 T HN 0.642 nan 8.240 nan 0.000 0.537 69 V N 2.980 122.920 119.914 0.043 0.000 2.581 69 V HA 0.499 4.619 4.120 0.000 0.000 0.303 69 V C 1.167 177.124 176.094 -0.229 0.000 1.041 69 V CA -1.135 61.113 62.300 -0.087 0.000 0.907 69 V CB 1.339 33.015 31.823 -0.245 0.000 0.994 69 V HN 1.046 nan 8.190 nan 0.000 0.442 70 W N 2.230 123.104 121.300 -0.709 0.000 2.467 70 W HA -0.073 4.587 4.660 0.000 0.000 0.275 70 W C 1.449 177.727 176.519 -0.402 0.000 1.239 70 W CA 1.344 58.079 57.345 -1.016 0.000 1.266 70 W CB -1.631 26.876 29.460 -1.587 0.000 1.112 70 W HN 0.743 nan 8.180 nan 0.000 0.576 71 T N -0.960 112.955 114.554 -1.065 0.000 3.007 71 T HA -0.200 4.150 4.350 0.000 0.000 0.270 71 T C 1.110 175.589 174.700 -0.368 0.000 1.107 71 T CA 1.515 63.051 62.100 -0.940 0.000 1.118 71 T CB -0.618 67.609 68.868 -1.067 0.000 0.889 71 T HN -0.095 nan 8.240 nan 0.000 0.506 72 D N 2.138 122.392 120.400 -0.243 0.000 2.172 72 D HA -0.072 4.568 4.640 0.000 0.000 0.196 72 D C 2.302 178.581 176.300 -0.034 0.000 0.999 72 D CA 1.484 55.428 54.000 -0.094 0.000 0.856 72 D CB -0.912 39.870 40.800 -0.031 0.000 0.934 72 D HN 0.611 nan 8.370 nan 0.000 0.453 73 G N -0.070 108.728 108.800 -0.003 0.000 2.509 73 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 73 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 73 G C 1.602 176.530 174.900 0.046 0.000 1.124 73 G CA 0.005 45.134 45.100 0.049 0.000 0.776 73 G HN 0.278 nan 8.290 nan 0.000 0.547 74 L N -0.331 120.904 121.223 0.020 0.000 2.418 74 L HA 0.164 4.504 4.340 0.000 0.000 0.218 74 L C 1.749 178.631 176.870 0.019 0.000 1.125 74 L CA 0.489 55.344 54.840 0.026 0.000 0.835 74 L CB 0.067 42.128 42.059 0.003 0.000 0.953 74 L HN 0.224 nan 8.230 nan 0.000 0.454 75 T N -2.504 112.061 114.554 0.017 0.000 2.718 75 T HA 0.282 4.632 4.350 0.000 0.000 0.267 75 T C -0.389 174.364 174.700 0.088 0.000 0.957 75 T CA -0.459 61.681 62.100 0.066 0.000 1.025 75 T CB 1.912 70.810 68.868 0.050 0.000 1.355 75 T HN -0.134 nan 8.240 nan 0.000 0.572 76 S N 1.571 117.364 115.700 0.156 0.000 2.577 76 S HA 0.350 4.820 4.470 0.000 0.000 0.294 76 S C 0.912 175.566 174.600 0.090 0.000 1.161 76 S CA -0.686 57.556 58.200 0.071 0.000 1.143 76 S CB 0.167 63.362 63.200 -0.008 0.000 0.991 76 S HN 0.573 nan 8.310 nan 0.000 0.475 77 L N 4.188 125.445 121.223 0.057 0.000 2.127 77 L HA -0.038 4.302 4.340 0.000 0.000 0.211 77 L C 1.758 178.605 176.870 -0.037 0.000 1.089 77 L CA 1.935 56.797 54.840 0.037 0.000 0.757 77 L CB -0.446 41.600 42.059 -0.021 0.000 0.899 77 L HN 0.581 nan 8.230 nan 0.000 0.434 78 D N -1.015 119.340 120.400 -0.075 0.000 2.123 78 D HA -0.233 4.407 4.640 0.000 0.000 0.196 78 D C 2.338 178.549 176.300 -0.148 0.000 0.992 78 D CA 1.132 55.065 54.000 -0.111 0.000 0.833 78 D CB -0.081 40.666 40.800 -0.088 0.000 0.954 78 D HN 0.294 nan 8.370 nan 0.000 0.455 79 R N -0.997 119.371 120.500 -0.219 0.000 2.090 79 R HA -0.117 4.223 4.340 0.000 0.000 0.228 79 R C 1.404 177.416 176.300 -0.482 0.000 1.110 79 R CA 1.110 56.956 56.100 -0.424 0.000 0.973 79 R CB 0.013 29.898 30.300 -0.693 0.000 0.869 79 R HN 0.243 nan 8.270 nan 0.000 0.440 80 Y N 0.452 120.732 120.300 -0.033 0.000 2.498 80 Y HA 0.148 4.698 4.550 0.000 0.000 0.259 80 Y C 0.162 176.056 175.900 -0.009 0.000 1.086 80 Y CA -0.255 57.831 58.100 -0.025 0.000 1.287 80 Y CB 0.162 38.606 38.460 -0.027 0.000 1.146 80 Y HN -0.058 nan 8.280 nan 0.000 0.523 81 K N 1.351 121.815 120.400 0.106 0.000 2.436 81 K HA 0.275 4.595 4.320 0.000 0.000 0.275 81 K C 0.606 177.247 176.600 0.068 0.000 0.999 81 K CA 0.164 56.530 56.287 0.132 0.000 0.980 81 K CB 0.546 33.050 32.500 0.007 0.000 0.919 81 K HN 0.150 nan 8.250 nan 0.000 0.484 82 G N 2.653 111.531 108.800 0.129 0.000 2.483 82 G HA2 0.186 4.146 3.960 0.000 0.000 0.248 82 G HA3 0.186 4.146 3.960 0.000 0.000 0.248 82 G C -0.776 174.104 174.900 -0.034 0.000 1.248 82 G CA -0.846 44.210 45.100 -0.073 0.000 0.838 82 G HN 0.656 nan 8.290 nan 0.000 0.566 83 R N 0.540 120.937 120.500 -0.171 0.000 2.483 83 R HA 0.278 4.618 4.340 0.000 0.000 0.303 83 R C -0.908 175.412 176.300 0.035 0.000 0.987 83 R CA -0.638 55.404 56.100 -0.097 0.000 0.881 83 R CB 1.756 31.847 30.300 -0.348 0.000 1.177 83 R HN 0.524 nan 8.270 nan 0.000 0.451 84 C N 5.294 124.646 119.300 0.088 0.000 2.540 84 C HA 0.194 4.654 4.460 0.000 0.000 0.377 84 C C 1.048 176.146 174.990 0.180 0.000 1.274 84 C CA -0.407 58.690 59.018 0.132 0.000 1.718 84 C CB -1.184 26.656 27.740 0.166 0.000 2.391 84 C HN 0.989 nan 8.230 nan 0.000 0.565 85 Y N 2.085 122.470 120.300 0.142 0.000 2.444 85 Y HA 0.521 5.071 4.550 0.000 0.000 0.249 85 Y C 0.198 176.174 175.900 0.127 0.000 1.134 85 Y CA -0.370 57.789 58.100 0.098 0.000 1.261 85 Y CB 0.014 38.583 38.460 0.183 0.000 1.143 85 Y HN 0.536 nan 8.280 nan 0.000 0.523 86 D N 0.498 120.834 120.400 -0.107 0.000 2.769 86 D HA 0.470 5.110 4.640 0.000 0.000 0.219 86 D C -1.677 174.744 176.300 0.202 0.000 1.245 86 D CA -0.365 53.665 54.000 0.050 0.000 0.801 86 D CB 1.863 42.603 40.800 -0.101 0.000 1.598 86 D HN 0.176 nan 8.370 nan 0.000 0.485 87 I N 2.571 123.280 120.570 0.232 0.000 2.478 87 I HA 0.323 4.493 4.170 0.000 0.000 0.287 87 I C -0.599 175.654 176.117 0.227 0.000 1.042 87 I CA -0.752 60.671 61.300 0.204 0.000 1.067 87 I CB 1.978 40.028 38.000 0.082 0.000 1.233 87 I HN 0.280 nan 8.210 nan 0.000 0.431 88 E N 6.611 126.970 120.200 0.264 0.000 2.187 88 E HA 0.567 4.917 4.350 0.000 0.000 0.268 88 E C -2.810 173.923 176.600 0.223 0.000 0.896 88 E CA -2.341 54.196 56.400 0.229 0.000 0.766 88 E CB 1.482 31.316 29.700 0.223 0.000 1.142 88 E HN 0.157 nan 8.360 nan 0.000 0.408 89 P HA -0.020 nan 4.420 nan 0.000 0.269 89 P C -0.621 176.645 177.300 -0.056 0.000 1.209 89 P CA -0.373 62.719 63.100 -0.012 0.000 0.776 89 P CB 0.602 32.299 31.700 -0.006 0.000 0.876 90 V N 5.336 125.154 119.914 -0.160 0.000 2.406 90 V HA 0.226 4.346 4.120 0.000 0.000 0.272 90 V C -1.979 174.066 176.094 -0.083 0.000 1.043 90 V CA -1.713 60.534 62.300 -0.087 0.000 0.915 90 V CB 0.719 32.490 31.823 -0.086 0.000 0.988 90 V HN 0.543 nan 8.190 nan 0.000 0.466 91 P HA 0.243 nan 4.420 nan 0.000 0.267 91 P C 0.867 178.146 177.300 -0.035 0.000 1.205 91 P CA 0.942 64.021 63.100 -0.035 0.000 0.765 91 P CB 0.608 32.295 31.700 -0.021 0.000 0.828 92 G N 1.226 110.005 108.800 -0.035 0.000 2.136 92 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 92 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 92 G C -0.144 174.734 174.900 -0.037 0.000 0.989 92 G CA -0.317 44.766 45.100 -0.028 0.000 0.682 92 G HN 0.539 nan 8.290 nan 0.000 0.522 93 E N 0.235 120.397 120.200 -0.064 0.000 2.263 93 E HA 0.227 4.577 4.350 0.000 0.000 0.268 93 E C 0.608 177.136 176.600 -0.120 0.000 0.884 93 E CA -0.147 56.202 56.400 -0.084 0.000 0.766 93 E CB 1.313 30.953 29.700 -0.100 0.000 1.196 93 E HN 0.358 nan 8.360 nan 0.000 0.416 94 D N 1.250 121.597 120.400 -0.087 0.000 2.194 94 D HA -0.120 4.520 4.640 0.000 0.000 0.204 94 D C 0.702 176.932 176.300 -0.117 0.000 0.964 94 D CA 0.638 54.590 54.000 -0.079 0.000 0.846 94 D CB 0.410 41.193 40.800 -0.029 0.000 0.962 94 D HN 0.210 nan 8.370 nan 0.000 0.490 95 N N -0.363 118.263 118.700 -0.124 0.000 2.377 95 N HA 0.072 4.812 4.740 0.000 0.000 0.259 95 N C -1.123 174.323 175.510 -0.107 0.000 1.332 95 N CA -0.196 52.817 53.050 -0.062 0.000 0.877 95 N CB 0.657 39.165 38.487 0.034 0.000 1.299 95 N HN 0.072 nan 8.380 nan 0.000 0.501 96 Q N 0.216 119.813 119.800 -0.339 0.000 2.365 96 Q HA 0.412 4.752 4.340 0.000 0.000 0.269 96 Q C -1.468 174.217 176.000 -0.526 0.000 1.061 96 Q CA -0.677 54.983 55.803 -0.238 0.000 0.816 96 Q CB 1.948 30.617 28.738 -0.115 0.000 1.325 96 Q HN 0.217 nan 8.270 nan 0.000 0.446 97 Y N 0.857 121.150 120.300 -0.011 0.000 2.524 97 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 97 Y C -0.409 175.472 175.900 -0.033 0.000 1.005 97 Y CA -1.096 56.996 58.100 -0.013 0.000 1.025 97 Y CB 1.411 39.855 38.460 -0.027 0.000 1.275 97 Y HN 0.409 nan 8.280 nan 0.000 0.460 98 I N 2.613 123.254 120.570 0.118 0.000 2.304 98 I HA 0.499 4.669 4.170 0.000 0.000 0.291 98 I C 0.032 176.099 176.117 -0.082 0.000 1.018 98 I CA -0.697 60.576 61.300 -0.046 0.000 1.260 98 I CB 0.575 38.521 38.000 -0.091 0.000 1.390 98 I HN 0.705 nan 8.210 nan 0.000 0.475 99 A N 7.410 130.153 122.820 -0.128 0.000 2.288 99 A HA 0.660 4.980 4.320 0.000 0.000 0.320 99 A C -1.235 176.251 177.584 -0.164 0.000 1.217 99 A CA -0.392 51.602 52.037 -0.071 0.000 0.840 99 A CB 0.395 19.367 19.000 -0.046 0.000 1.179 99 A HN 0.541 nan 8.150 nan 0.000 0.504 100 Y N 1.487 121.726 120.300 -0.101 0.000 2.330 100 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 100 Y C 0.121 175.865 175.900 -0.260 0.000 1.036 100 Y CA -0.392 57.582 58.100 -0.211 0.000 1.125 100 Y CB 1.899 40.003 38.460 -0.593 0.000 1.194 100 Y HN 0.395 nan 8.280 nan 0.000 0.469 101 V N 2.906 122.932 119.914 0.188 0.000 2.588 101 V HA 0.797 4.917 4.120 0.000 0.000 0.304 101 V C -0.421 175.787 176.094 0.190 0.000 1.042 101 V CA -1.077 61.298 62.300 0.125 0.000 0.877 101 V CB 1.644 33.470 31.823 0.005 0.000 0.996 101 V HN 0.851 nan 8.190 nan 0.000 0.425 102 A N 4.153 127.054 122.820 0.135 0.000 2.304 102 A HA 0.895 5.215 4.320 0.000 0.000 0.323 102 A C -1.317 176.152 177.584 -0.193 0.000 1.195 102 A CA -0.334 51.739 52.037 0.061 0.000 0.826 102 A CB 0.634 19.703 19.000 0.116 0.000 1.184 102 A HN 0.725 nan 8.150 nan 0.000 0.496 106 D N 1.781 122.265 120.400 0.140 0.000 2.311 106 D HA -0.053 4.587 4.640 0.000 0.000 0.212 106 D C 2.013 178.343 176.300 0.051 0.000 0.972 106 D CA 1.184 55.266 54.000 0.137 0.000 0.887 106 D CB 0.019 40.957 40.800 0.230 0.000 0.915 106 D HN 0.434 nan 8.370 nan 0.000 0.497 107 L N -0.834 120.330 121.223 -0.099 0.000 2.376 107 L HA 0.007 4.347 4.340 0.000 0.000 0.219 107 L C 0.160 176.645 176.870 -0.643 0.000 1.133 107 L CA 0.350 54.926 54.840 -0.441 0.000 0.816 107 L CB -0.082 41.545 42.059 -0.719 0.000 0.933 107 L HN -0.095 nan 8.230 nan 0.000 0.449 108 F N -0.363 119.542 119.950 -0.075 0.000 2.480 108 F HA 0.296 4.823 4.527 0.000 0.000 0.329 108 F C 0.634 176.460 175.800 0.044 0.000 1.091 108 F CA -1.156 56.789 58.000 -0.090 0.000 0.972 108 F CB 1.077 39.824 39.000 -0.421 0.000 1.150 108 F HN -0.188 nan 8.300 nan 0.000 0.467 109 E N 1.870 122.226 120.200 0.260 0.000 2.290 109 E HA 0.118 4.468 4.350 0.000 0.000 0.277 109 E C -0.770 175.981 176.600 0.251 0.000 1.035 109 E CA -0.527 55.986 56.400 0.190 0.000 0.873 109 E CB 0.552 30.320 29.700 0.114 0.000 1.029 109 E HN 0.502 nan 8.360 nan 0.000 0.419 110 E N 2.542 122.824 120.200 0.136 0.000 2.465 110 E HA 0.165 4.515 4.350 0.000 0.000 0.260 110 E C 0.889 177.271 176.600 -0.363 0.000 0.980 110 E CA 1.335 57.712 56.400 -0.038 0.000 0.927 110 E CB 0.569 30.240 29.700 -0.048 0.000 0.934 110 E HN 0.811 nan 8.360 nan 0.000 0.459 111 G N 2.624 110.788 108.800 -1.059 0.000 2.168 111 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 111 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 111 G C 0.366 174.827 174.900 -0.732 0.000 0.977 111 G CA 0.447 44.680 45.100 -1.445 0.000 0.659 111 G HN 0.547 nan 8.290 nan 0.000 0.533 112 S N -0.254 115.277 115.700 -0.282 0.000 2.528 112 S HA 0.531 5.001 4.470 0.000 0.000 0.303 112 S C 1.562 176.340 174.600 0.297 0.000 1.123 112 S CA 0.120 58.379 58.200 0.097 0.000 1.138 112 S CB 1.138 64.394 63.200 0.093 0.000 0.984 112 S HN 0.570 nan 8.310 nan 0.000 0.474 113 V N 4.792 124.871 119.914 0.275 0.000 2.407 113 V HA -0.137 3.983 4.120 0.000 0.000 0.248 113 V C 2.591 178.609 176.094 -0.128 0.000 1.055 113 V CA 2.434 64.714 62.300 -0.034 0.000 1.049 113 V CB -1.080 30.433 31.823 -0.516 0.000 0.662 113 V HN 0.818 nan 8.190 nan 0.000 0.455 114 T N 0.072 114.594 114.554 -0.053 0.000 2.635 114 T HA -0.279 4.071 4.350 0.000 0.000 0.267 114 T C 1.927 176.708 174.700 0.135 0.000 1.040 114 T CA 2.052 64.177 62.100 0.042 0.000 1.156 114 T CB -0.519 68.410 68.868 0.103 0.000 0.863 114 T HN 0.586 nan 8.240 nan 0.000 0.430 115 N N 0.523 119.323 118.700 0.167 0.000 2.120 115 N HA -0.108 4.632 4.740 0.000 0.000 0.188 115 N C 2.129 177.808 175.510 0.281 0.000 1.024 115 N CA 1.353 54.523 53.050 0.200 0.000 0.852 115 N CB -0.230 38.380 38.487 0.204 0.000 1.003 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.294 119.524 119.600 0.364 0.000 2.080 116 M HA -0.174 4.306 4.480 0.000 0.000 0.260 116 M C 1.521 177.984 176.300 0.271 0.000 1.068 116 M CA 1.565 57.088 55.300 0.371 0.000 1.109 116 M CB -0.179 32.568 32.600 0.245 0.000 1.342 116 M HN 0.040 nan 8.290 nan 0.000 0.405 117 F N 0.506 120.461 119.950 0.009 0.000 2.186 117 F HA -0.146 4.381 4.527 0.000 0.000 0.299 117 F C 2.504 178.334 175.800 0.051 0.000 1.090 117 F CA 1.780 59.782 58.000 0.003 0.000 1.307 117 F CB -1.217 37.765 39.000 -0.029 0.000 1.019 117 F HN 0.184 nan 8.300 nan 0.000 0.489 118 T N -1.160 113.540 114.554 0.242 0.000 2.746 118 T HA -0.174 4.176 4.350 0.000 0.000 0.267 118 T C 2.328 177.093 174.700 0.109 0.000 1.039 118 T CA 1.709 63.904 62.100 0.158 0.000 1.142 118 T CB -0.409 68.534 68.868 0.126 0.000 0.866 118 T HN 0.153 nan 8.240 nan 0.000 0.444 119 S N 0.861 116.610 115.700 0.082 0.000 2.335 119 S HA 0.088 4.558 4.470 0.000 0.000 0.217 119 S C 2.064 176.680 174.600 0.027 0.000 1.032 119 S CA 0.832 59.039 58.200 0.013 0.000 0.985 119 S CB -0.321 62.820 63.200 -0.098 0.000 0.896 119 S HN 0.400 nan 8.310 nan 0.000 0.445 120 I N 1.447 122.012 120.570 -0.008 0.000 2.439 120 I HA -0.065 4.105 4.170 0.000 0.000 0.251 120 I C 1.617 177.877 176.117 0.239 0.000 1.139 120 I CA 0.975 62.290 61.300 0.025 0.000 1.438 120 I CB -0.058 37.849 38.000 -0.155 0.000 1.085 120 I HN 0.258 nan 8.210 nan 0.000 0.427 121 V N -3.183 116.827 119.914 0.160 0.000 3.253 121 V HA 0.467 4.587 4.120 0.000 0.000 0.320 121 V C 1.594 177.816 176.094 0.212 0.000 1.442 121 V CA 0.295 62.757 62.300 0.270 0.000 1.097 121 V CB -0.313 31.486 31.823 -0.039 0.000 1.008 121 V HN 0.212 nan 8.190 nan 0.000 0.463 122 G N 1.729 110.640 108.800 0.185 0.000 2.414 122 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 122 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 122 G C 1.196 176.210 174.900 0.189 0.000 1.188 122 G CA 1.357 46.553 45.100 0.159 0.000 0.783 122 G HN 0.549 nan 8.290 nan 0.000 0.537 123 N N -0.642 118.194 118.700 0.228 0.000 2.297 123 N HA 0.006 4.746 4.740 0.000 0.000 0.208 123 N C 2.222 177.969 175.510 0.395 0.000 1.176 123 N CA 0.847 54.068 53.050 0.285 0.000 0.882 123 N CB 0.456 39.123 38.487 0.300 0.000 1.134 123 N HN 0.268 nan 8.380 nan 0.000 0.489 124 V N -1.182 118.884 119.914 0.254 0.000 2.720 124 V HA -0.031 4.089 4.120 0.000 0.000 0.256 124 V C 1.650 177.789 176.094 0.075 0.000 1.082 124 V CA 1.236 63.526 62.300 -0.018 0.000 1.101 124 V CB -1.164 30.417 31.823 -0.402 0.000 0.693 124 V HN -0.075 nan 8.190 nan 0.000 0.479 125 F N 2.481 122.496 119.950 0.108 0.000 2.502 125 F HA 0.284 4.811 4.527 0.000 0.000 0.298 125 F C 2.332 178.266 175.800 0.223 0.000 1.111 125 F CA 1.128 59.213 58.000 0.140 0.000 1.445 125 F CB -0.666 38.401 39.000 0.113 0.000 1.081 125 F HN 0.335 nan 8.300 nan 0.000 0.558 126 G N -1.600 107.425 108.800 0.375 0.000 3.088 126 G HA2 0.032 3.992 3.960 0.000 0.000 0.217 126 G HA3 0.032 3.992 3.960 0.000 0.000 0.217 126 G C 0.156 175.147 174.900 0.152 0.000 1.159 126 G CA -0.210 45.026 45.100 0.227 0.000 0.760 126 G HN 0.011 nan 8.290 nan 0.000 0.550 127 F N 1.397 121.354 119.950 0.013 0.000 2.538 127 F HA 0.225 4.752 4.527 0.000 0.000 0.371 127 F C 1.739 177.530 175.800 -0.015 0.000 1.087 127 F CA -0.051 57.937 58.000 -0.020 0.000 1.250 127 F CB 1.151 40.109 39.000 -0.070 0.000 1.110 127 F HN -0.057 nan 8.300 nan 0.000 0.570 128 K N 2.610 123.024 120.400 0.022 0.000 2.103 128 K HA -0.189 4.131 4.320 0.000 0.000 0.207 128 K C 1.970 178.607 176.600 0.061 0.000 1.048 128 K CA 1.369 57.667 56.287 0.018 0.000 0.930 128 K CB -0.171 32.310 32.500 -0.032 0.000 0.716 128 K HN 0.720 nan 8.250 nan 0.000 0.444 129 A N 1.208 124.096 122.820 0.114 0.000 2.172 129 A HA -0.012 4.308 4.320 0.000 0.000 0.216 129 A C 0.802 178.414 177.584 0.047 0.000 1.154 129 A CA 0.588 52.676 52.037 0.085 0.000 0.701 129 A CB -0.544 18.524 19.000 0.114 0.000 0.789 129 A HN 0.258 nan 8.150 nan 0.000 0.465 130 L N -5.727 115.529 121.223 0.055 0.000 2.333 130 L HA 0.675 5.015 4.340 0.000 0.000 0.269 130 L C 0.622 177.521 176.870 0.048 0.000 1.010 130 L CA -0.781 54.074 54.840 0.025 0.000 0.818 130 L CB 1.333 43.375 42.059 -0.027 0.000 1.306 130 L HN -0.028 nan 8.230 nan 0.000 0.430 131 R N 1.436 121.965 120.500 0.047 0.000 2.156 131 R HA 0.647 4.987 4.340 0.000 0.000 0.207 131 R C -0.006 176.343 176.300 0.080 0.000 1.040 131 R CA 0.655 56.785 56.100 0.051 0.000 1.013 131 R CB 0.434 30.760 30.300 0.042 0.000 0.931 131 R HN 0.855 nan 8.270 nan 0.000 0.465 132 A N 0.775 123.669 122.820 0.123 0.000 2.605 132 A HA 0.598 4.918 4.320 0.000 0.000 0.294 132 A C -2.087 175.602 177.584 0.174 0.000 1.062 132 A CA -0.627 51.572 52.037 0.270 0.000 0.682 132 A CB 1.702 20.835 19.000 0.222 0.000 1.278 132 A HN 0.043 nan 8.150 nan 0.000 0.410 133 L N 0.629 121.959 121.223 0.178 0.000 2.526 133 L HA 0.773 5.113 4.340 0.000 0.000 0.263 133 L C -0.673 176.127 176.870 -0.118 0.000 0.943 133 L CA -0.083 54.654 54.840 -0.172 0.000 0.859 133 L CB 1.951 43.632 42.059 -0.630 0.000 1.313 133 L HN 0.841 nan 8.230 nan 0.000 0.406 134 R N 4.079 124.599 120.500 0.034 0.000 2.532 134 R HA 0.585 4.925 4.340 0.000 0.000 0.297 134 R C -1.707 174.685 176.300 0.154 0.000 0.984 134 R CA -0.905 55.296 56.100 0.169 0.000 0.884 134 R CB 1.650 32.022 30.300 0.120 0.000 1.182 134 R HN 0.673 nan 8.270 nan 0.000 0.442 135 L N 4.622 125.981 121.223 0.226 0.000 2.325 135 L HA 0.200 4.540 4.340 0.000 0.000 0.284 135 L C 0.715 177.510 176.870 -0.125 0.000 1.089 135 L CA 0.601 55.383 54.840 -0.098 0.000 0.836 135 L CB 1.017 43.019 42.059 -0.095 0.000 1.184 135 L HN 0.727 nan 8.230 nan 0.000 0.444 136 E N 2.308 122.329 120.200 -0.299 0.000 2.127 136 E HA 0.092 4.442 4.350 0.000 0.000 0.191 136 E C -0.203 176.224 176.600 -0.289 0.000 0.964 136 E CA 0.534 56.736 56.400 -0.330 0.000 0.832 136 E CB 0.399 29.647 29.700 -0.753 0.000 0.790 136 E HN 0.676 nan 8.360 nan 0.000 0.465 137 D N -1.068 119.143 120.400 -0.315 0.000 2.623 137 D HA 0.406 5.046 4.640 0.000 0.000 0.241 137 D C -1.470 174.892 176.300 0.104 0.000 1.241 137 D CA -0.460 53.509 54.000 -0.052 0.000 0.788 137 D CB 1.520 42.317 40.800 -0.004 0.000 1.413 137 D HN -0.151 nan 8.370 nan 0.000 0.429 138 L N 1.331 122.634 121.223 0.134 0.000 2.408 138 L HA 0.516 4.856 4.340 0.000 0.000 0.268 138 L C -0.241 176.571 176.870 -0.096 0.000 0.986 138 L CA -0.910 53.913 54.840 -0.028 0.000 0.820 138 L CB 2.284 44.259 42.059 -0.140 0.000 1.303 138 L HN 0.164 nan 8.230 nan 0.000 0.411 139 R N 4.191 124.420 120.500 -0.452 0.000 2.215 139 R HA 0.393 4.733 4.340 0.000 0.000 0.337 139 R C -1.013 175.084 176.300 -0.338 0.000 1.010 139 R CA -0.649 55.185 56.100 -0.443 0.000 0.871 139 R CB 0.542 30.403 30.300 -0.731 0.000 1.134 139 R HN 0.434 nan 8.270 nan 0.000 0.477 140 I N 7.733 128.113 120.570 -0.316 0.000 2.301 140 I HA 0.280 4.450 4.170 0.000 0.000 0.292 140 I C -1.961 174.016 176.117 -0.233 0.000 1.046 140 I CA -2.746 58.399 61.300 -0.259 0.000 1.282 140 I CB 1.003 38.823 38.000 -0.300 0.000 1.409 140 I HN 0.266 nan 8.210 nan 0.000 0.484 141 P HA 0.282 nan 4.420 nan 0.000 0.277 141 P C -2.290 174.993 177.300 -0.028 0.000 1.240 141 P CA -1.652 61.397 63.100 -0.086 0.000 0.798 141 P CB 0.526 32.201 31.700 -0.043 0.000 0.979 142 P HA -0.210 nan 4.420 nan 0.000 0.217 142 P C 1.460 178.802 177.300 0.070 0.000 1.151 142 P CA 2.262 65.375 63.100 0.023 0.000 0.849 142 P CB -0.488 31.232 31.700 0.033 0.000 0.787 143 A N -2.274 120.595 122.820 0.081 0.000 2.019 143 A HA -0.213 4.107 4.320 0.000 0.000 0.219 143 A C 2.163 179.862 177.584 0.191 0.000 1.164 143 A CA 1.281 53.385 52.037 0.111 0.000 0.644 143 A CB -1.565 17.492 19.000 0.094 0.000 0.805 143 A HN 0.155 nan 8.150 nan 0.000 0.449 144 Y N -0.091 120.239 120.300 0.050 0.000 2.301 144 Y HA -0.004 4.546 4.550 0.000 0.000 0.295 144 Y C 2.359 178.400 175.900 0.236 0.000 1.119 144 Y CA 0.941 59.106 58.100 0.109 0.000 1.162 144 Y CB -0.282 38.202 38.460 0.041 0.000 1.046 144 Y HN 0.046 nan 8.280 nan 0.000 0.538 145 V N 0.852 120.843 119.914 0.129 0.000 2.324 145 V HA -0.345 3.775 4.120 0.000 0.000 0.250 145 V C 2.253 178.459 176.094 0.187 0.000 1.060 145 V CA 2.152 64.516 62.300 0.108 0.000 1.042 145 V CB -0.551 31.314 31.823 0.070 0.000 0.650 145 V HN 0.252 nan 8.190 nan 0.000 0.450 146 K N 0.498 120.972 120.400 0.125 0.000 2.442 146 K HA -0.085 4.235 4.320 0.000 0.000 0.198 146 K C 2.082 178.709 176.600 0.046 0.000 1.042 146 K CA 1.519 57.861 56.287 0.091 0.000 0.958 146 K CB -0.696 31.846 32.500 0.070 0.000 0.766 146 K HN 0.774 nan 8.250 nan 0.000 0.474 147 T N -2.099 112.451 114.554 -0.006 0.000 3.113 147 T HA 0.073 4.423 4.350 0.000 0.000 0.256 147 T C 0.537 175.015 174.700 -0.370 0.000 1.131 147 T CA -0.109 61.872 62.100 -0.198 0.000 1.074 147 T CB -0.222 68.457 68.868 -0.314 0.000 0.944 147 T HN -0.163 nan 8.240 nan 0.000 0.516 148 F N 0.492 120.356 119.950 -0.143 0.000 2.422 148 F HA 0.527 5.054 4.527 0.000 0.000 0.333 148 F C 1.371 177.129 175.800 -0.070 0.000 1.095 148 F CA -1.313 56.616 58.000 -0.118 0.000 1.038 148 F CB 1.559 40.479 39.000 -0.133 0.000 1.156 148 F HN -0.263 nan 8.300 nan 0.000 0.483 149 V N 2.171 122.137 119.914 0.086 0.000 2.343 149 V HA 0.006 4.126 4.120 0.000 0.000 0.247 149 V C 1.360 177.480 176.094 0.044 0.000 1.051 149 V CA 1.534 63.856 62.300 0.037 0.000 1.036 149 V CB -1.339 30.485 31.823 0.002 0.000 0.654 149 V HN 1.156 nan 8.190 nan 0.000 0.451 153 H N -0.695 118.349 119.070 -0.042 0.000 1.955 153 H HA 0.484 5.040 4.556 0.000 0.000 0.196 153 H C 1.033 176.349 175.328 -0.020 0.000 0.891 153 H CA 1.187 57.220 56.048 -0.025 0.000 1.001 153 H CB 0.478 30.229 29.762 -0.019 0.000 1.195 153 H HN 0.296 nan 8.280 nan 0.000 0.384 154 G N 1.175 110.026 108.800 0.086 0.000 2.746 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.685 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.685 154 G C 0.798 175.741 174.900 0.071 0.000 1.350 154 G CA -0.036 45.086 45.100 0.037 0.000 0.837 154 G HN 0.204 nan 8.290 nan 0.000 0.564 155 I N 0.336 120.936 120.570 0.050 0.000 2.118 155 I HA -0.282 3.888 4.170 0.000 0.000 0.241 155 I C 3.011 179.177 176.117 0.082 0.000 1.070 155 I CA 2.542 63.882 61.300 0.068 0.000 1.327 155 I CB -0.357 37.672 38.000 0.049 0.000 1.034 155 I HN 0.684 nan 8.210 nan 0.000 0.405 156 Q N 0.069 119.917 119.800 0.080 0.000 2.061 156 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 156 Q C 2.303 178.367 176.000 0.107 0.000 0.984 156 Q CA 1.779 57.642 55.803 0.101 0.000 0.846 156 Q CB -0.482 28.308 28.738 0.086 0.000 0.902 156 Q HN 0.356 nan 8.270 nan 0.000 0.421 157 V N 0.705 120.677 119.914 0.098 0.000 2.343 157 V HA -0.273 3.847 4.120 0.000 0.000 0.247 157 V C 2.201 178.335 176.094 0.067 0.000 1.051 157 V CA 2.060 64.420 62.300 0.099 0.000 1.036 157 V CB -0.580 31.327 31.823 0.140 0.000 0.654 157 V HN 0.451 nan 8.190 nan 0.000 0.451 158 E N 0.349 120.593 120.200 0.074 0.000 2.038 158 E HA -0.257 4.093 4.350 0.000 0.000 0.195 158 E C 2.474 179.091 176.600 0.028 0.000 1.000 158 E CA 1.490 57.922 56.400 0.053 0.000 0.803 158 E CB -0.105 29.663 29.700 0.112 0.000 0.750 158 E HN 0.498 nan 8.360 nan 0.000 0.448 159 R N 0.316 120.828 120.500 0.019 0.000 2.105 159 R HA -0.138 4.202 4.340 0.000 0.000 0.239 159 R C 2.018 178.198 176.300 -0.200 0.000 1.135 159 R CA 1.532 57.560 56.100 -0.119 0.000 0.967 159 R CB -0.207 30.057 30.300 -0.059 0.000 0.861 159 R HN 0.293 nan 8.270 nan 0.000 0.442 160 D N 0.475 120.893 120.400 0.031 0.000 2.117 160 D HA -0.113 4.527 4.640 0.000 0.000 0.198 160 D C 1.703 178.028 176.300 0.041 0.000 0.982 160 D CA 1.229 55.303 54.000 0.124 0.000 0.828 160 D CB 0.003 40.897 40.800 0.157 0.000 0.967 160 D HN 0.193 nan 8.370 nan 0.000 0.464 161 K N 0.052 120.455 120.400 0.005 0.000 2.097 161 K HA 0.019 4.339 4.320 0.000 0.000 0.205 161 K C 2.116 178.703 176.600 -0.021 0.000 1.050 161 K CA 0.529 56.809 56.287 -0.011 0.000 0.938 161 K CB 0.032 32.502 32.500 -0.050 0.000 0.718 161 K HN 0.153 nan 8.250 nan 0.000 0.442 162 L N 0.303 121.496 121.223 -0.051 0.000 2.418 162 L HA 0.009 4.349 4.340 0.000 0.000 0.218 162 L C 0.587 177.380 176.870 -0.128 0.000 1.125 162 L CA 0.096 54.895 54.840 -0.068 0.000 0.835 162 L CB -0.414 41.608 42.059 -0.061 0.000 0.953 162 L HN 0.389 nan 8.230 nan 0.000 0.454 163 N N 1.225 119.809 118.700 -0.193 0.000 2.758 163 N HA -0.177 4.563 4.740 0.000 0.000 0.248 163 N C -0.525 174.750 175.510 -0.392 0.000 1.076 163 N CA 0.354 53.280 53.050 -0.207 0.000 0.696 163 N CB -0.394 38.086 38.487 -0.013 0.000 0.979 163 N HN 0.356 nan 8.380 nan 0.000 0.550 164 K N 1.549 121.517 120.400 -0.719 0.000 2.450 164 K HA 0.379 4.699 4.320 0.000 0.000 0.257 164 K C -1.465 174.733 176.600 -0.670 0.000 0.953 164 K CA -0.339 55.648 56.287 -0.500 0.000 0.844 164 K CB 1.027 33.361 32.500 -0.278 0.000 1.103 164 K HN 0.108 nan 8.250 nan 0.000 0.429 165 Y N -0.539 119.767 120.300 0.010 0.000 2.553 165 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 165 Y C 1.042 176.950 175.900 0.012 0.000 1.019 165 Y CA -0.749 57.361 58.100 0.016 0.000 1.032 165 Y CB 2.540 41.009 38.460 0.015 0.000 1.284 165 Y HN 0.756 nan 8.280 nan 0.000 0.466 166 G N 1.438 110.347 108.800 0.182 0.000 2.157 166 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 166 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 166 G C -0.219 174.723 174.900 0.071 0.000 0.982 166 G CA 0.155 45.321 45.100 0.111 0.000 0.650 166 G HN 0.886 nan 8.290 nan 0.000 0.527 167 R N -1.202 119.335 120.500 0.061 0.000 2.712 167 R HA 0.633 4.973 4.340 0.000 0.000 0.272 167 R C 0.412 176.735 176.300 0.038 0.000 1.032 167 R CA -0.519 55.607 56.100 0.044 0.000 0.874 167 R CB 0.190 30.508 30.300 0.029 0.000 1.256 167 R HN 0.979 nan 8.270 nan 0.000 0.468 168 G N 1.404 110.228 108.800 0.041 0.000 2.559 168 G HA2 0.301 4.261 3.960 0.000 0.000 0.235 168 G HA3 0.301 4.261 3.960 0.000 0.000 0.235 168 G C -0.089 174.821 174.900 0.017 0.000 1.266 168 G CA -0.706 44.412 45.100 0.029 0.000 0.847 168 G HN 0.377 nan 8.290 nan 0.000 0.583 169 L N 0.128 121.360 121.223 0.015 0.000 2.399 169 L HA 0.478 4.818 4.340 0.000 0.000 0.266 169 L C 0.166 177.072 176.870 0.060 0.000 1.114 169 L CA -0.560 54.297 54.840 0.028 0.000 0.804 169 L CB 1.113 43.241 42.059 0.114 0.000 1.146 169 L HN 0.232 nan 8.230 nan 0.000 0.451 170 L N 1.101 122.357 121.223 0.056 0.000 2.362 170 L HA 0.739 5.079 4.340 0.000 0.000 0.275 170 L C 0.175 177.125 176.870 0.134 0.000 0.998 170 L CA -0.281 54.627 54.840 0.113 0.000 0.820 170 L CB 1.880 43.989 42.059 0.083 0.000 1.270 170 L HN 0.721 nan 8.230 nan 0.000 0.415 171 G N 0.625 109.517 108.800 0.153 0.000 3.015 171 G HA2 0.654 4.614 3.960 0.000 0.000 0.281 171 G HA3 0.654 4.614 3.960 0.000 0.000 0.281 171 G C -1.906 173.023 174.900 0.048 0.000 1.386 171 G CA -0.552 44.603 45.100 0.092 0.000 0.959 171 G HN 0.687 nan 8.290 nan 0.000 0.522 172 C N -0.009 119.259 119.300 -0.053 0.000 3.135 172 C HA 0.597 5.057 4.460 0.000 0.000 0.428 172 C C -0.264 174.676 174.990 -0.085 0.000 0.972 172 C CA -0.497 58.508 59.018 -0.022 0.000 1.218 172 C CB 0.322 28.075 27.740 0.022 0.000 1.595 172 C HN 0.865 nan 8.230 nan 0.000 0.576 173 T N 7.199 121.727 114.554 -0.043 0.000 2.814 173 T HA 0.352 4.702 4.350 0.000 0.000 0.297 173 T C 0.627 175.319 174.700 -0.013 0.000 0.956 173 T CA -0.188 61.899 62.100 -0.022 0.000 1.123 173 T CB 0.249 69.138 68.868 0.035 0.000 0.902 173 T HN 0.573 nan 8.240 nan 0.000 0.528 174 I N 4.056 124.605 120.570 -0.035 0.000 2.692 174 I HA 0.183 4.353 4.170 0.000 0.000 0.284 174 I C 0.715 176.812 176.117 -0.032 0.000 1.159 174 I CA 0.213 61.435 61.300 -0.130 0.000 1.423 174 I CB -0.036 37.647 38.000 -0.528 0.000 1.380 174 I HN 0.473 nan 8.210 nan 0.000 0.580 175 K N 6.357 126.738 120.400 -0.031 0.000 2.443 175 K HA 0.551 4.871 4.320 0.000 0.000 0.251 175 K C -2.452 174.156 176.600 0.013 0.000 0.972 175 K CA -1.621 54.679 56.287 0.022 0.000 0.833 175 K CB 1.585 34.108 32.500 0.038 0.000 1.317 175 K HN 0.291 nan 8.250 nan 0.000 0.441 176 P HA 0.100 nan 4.420 nan 0.000 0.269 176 P C 0.258 177.589 177.300 0.052 0.000 1.217 176 P CA -0.078 63.037 63.100 0.026 0.000 0.783 176 P CB 0.846 32.542 31.700 -0.007 0.000 0.898 177 K N 0.381 120.808 120.400 0.045 0.000 2.020 177 K HA -0.080 4.240 4.320 0.000 0.000 0.212 177 K C 0.827 177.482 176.600 0.093 0.000 1.050 177 K CA 1.259 57.592 56.287 0.076 0.000 0.929 177 K CB -0.284 32.244 32.500 0.046 0.000 0.714 177 K HN 0.404 nan 8.250 nan 0.000 0.443 178 L N -1.979 119.225 121.223 -0.032 0.000 2.333 178 L HA 0.420 4.760 4.340 0.000 0.000 0.263 178 L C 0.759 177.304 176.870 -0.541 0.000 1.014 178 L CA -0.353 54.337 54.840 -0.250 0.000 0.820 178 L CB 2.185 44.121 42.059 -0.205 0.000 1.352 178 L HN 0.493 nan 8.230 nan 0.000 0.421 179 G N 1.055 109.077 108.800 -1.296 0.000 2.218 179 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 179 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 179 G C -0.143 174.572 174.900 -0.307 0.000 0.994 179 G CA -0.561 44.017 45.100 -0.870 0.000 0.637 179 G HN 0.314 nan 8.290 nan 0.000 0.505 180 L N 2.480 123.667 121.223 -0.059 0.000 2.371 180 L HA 0.537 4.877 4.340 0.000 0.000 0.272 180 L C 1.539 178.596 176.870 0.312 0.000 1.124 180 L CA -0.020 54.925 54.840 0.175 0.000 0.816 180 L CB 1.353 43.592 42.059 0.301 0.000 1.129 180 L HN 0.462 nan 8.230 nan 0.000 0.448 181 S N 1.684 117.516 115.700 0.219 0.000 2.600 181 S HA 0.259 4.729 4.470 0.000 0.000 0.265 181 S C 1.111 175.822 174.600 0.184 0.000 1.325 181 S CA -0.147 58.167 58.200 0.190 0.000 1.002 181 S CB 1.470 64.728 63.200 0.096 0.000 0.921 181 S HN 0.705 nan 8.310 nan 0.000 0.554 182 A N 1.489 124.402 122.820 0.155 0.000 1.908 182 A HA -0.135 4.185 4.320 0.000 0.000 0.218 182 A C 2.126 179.740 177.584 0.051 0.000 1.181 182 A CA 2.137 54.301 52.037 0.212 0.000 0.627 182 A CB -1.087 18.130 19.000 0.362 0.000 0.818 182 A HN 0.949 nan 8.150 nan 0.000 0.445 183 K N 0.039 120.243 120.400 -0.328 0.000 2.057 183 K HA -0.110 4.210 4.320 0.000 0.000 0.206 183 K C 1.648 178.075 176.600 -0.288 0.000 1.050 183 K CA 1.758 57.562 56.287 -0.804 0.000 0.935 183 K CB -0.251 31.785 32.500 -0.773 0.000 0.715 183 K HN 0.410 nan 8.250 nan 0.000 0.439 184 N N -0.411 118.235 118.700 -0.090 0.000 2.244 184 N HA -0.147 4.593 4.740 0.000 0.000 0.183 184 N C 1.463 177.005 175.510 0.054 0.000 1.016 184 N CA 0.952 53.999 53.050 -0.006 0.000 0.866 184 N CB -0.312 38.193 38.487 0.031 0.000 0.980 184 N HN 0.246 nan 8.380 nan 0.000 0.430 185 Y N 1.291 121.588 120.300 -0.004 0.000 2.145 185 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 185 Y C 2.455 178.357 175.900 0.004 0.000 1.145 185 Y CA 1.855 59.975 58.100 0.033 0.000 1.148 185 Y CB -0.665 37.844 38.460 0.081 0.000 0.981 185 Y HN 0.067 nan 8.280 nan 0.000 0.507 186 G N -0.645 108.240 108.800 0.142 0.000 2.422 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 186 G C 1.755 176.692 174.900 0.062 0.000 1.146 186 G CA 0.833 45.987 45.100 0.090 0.000 0.769 186 G HN 0.346 nan 8.290 nan 0.000 0.547 187 R N 0.566 121.079 120.500 0.022 0.000 2.083 187 R HA -0.001 4.339 4.340 0.000 0.000 0.237 187 R C 2.813 179.145 176.300 0.054 0.000 1.137 187 R CA 1.647 57.783 56.100 0.061 0.000 0.951 187 R CB -0.437 29.868 30.300 0.009 0.000 0.851 187 R HN 0.260 nan 8.270 nan 0.000 0.434 188 A N 0.304 123.112 122.820 -0.019 0.000 1.902 188 A HA -0.091 4.229 4.320 0.000 0.000 0.217 188 A C 2.296 179.842 177.584 -0.063 0.000 1.181 188 A CA 1.578 53.576 52.037 -0.065 0.000 0.623 188 A CB -0.561 18.356 19.000 -0.138 0.000 0.818 188 A HN 0.241 nan 8.150 nan 0.000 0.443 189 V N -1.044 118.837 119.914 -0.056 0.000 2.295 189 V HA -0.295 3.825 4.120 0.000 0.000 0.246 189 V C 2.401 178.519 176.094 0.040 0.000 1.049 189 V CA 2.231 64.525 62.300 -0.010 0.000 1.024 189 V CB -1.080 30.720 31.823 -0.039 0.000 0.648 189 V HN 0.749 nan 8.190 nan 0.000 0.447 190 Y N 1.562 121.847 120.300 -0.024 0.000 2.128 190 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 190 Y C 2.553 178.447 175.900 -0.010 0.000 1.154 190 Y CA 1.973 60.067 58.100 -0.009 0.000 1.149 190 Y CB -0.428 38.032 38.460 0.000 0.000 0.976 190 Y HN 0.292 nan 8.280 nan 0.000 0.505 191 E N -0.428 119.550 120.200 -0.371 0.000 2.110 191 E HA -0.203 4.147 4.350 0.000 0.000 0.193 191 E C 2.479 178.918 176.600 -0.268 0.000 0.988 191 E CA 1.372 57.513 56.400 -0.432 0.000 0.804 191 E CB -0.861 28.714 29.700 -0.208 0.000 0.745 191 E HN 0.556 nan 8.360 nan 0.000 0.458 192 C N 0.752 119.959 119.300 -0.154 0.000 2.462 192 C HA -0.064 4.396 4.460 0.000 0.000 0.278 192 C C 2.888 177.817 174.990 -0.100 0.000 1.253 192 C CA 0.316 59.275 59.018 -0.099 0.000 1.713 192 C CB -1.161 26.549 27.740 -0.050 0.000 2.049 192 C HN 0.361 nan 8.230 nan 0.000 0.477 193 L N 1.291 122.465 121.223 -0.081 0.000 2.079 193 L HA -0.181 4.159 4.340 0.000 0.000 0.210 193 L C 2.904 179.725 176.870 -0.082 0.000 1.081 193 L CA 1.888 56.694 54.840 -0.055 0.000 0.752 193 L CB -0.731 41.330 42.059 0.003 0.000 0.896 193 L HN 0.503 nan 8.230 nan 0.000 0.433 194 R N 0.329 120.731 120.500 -0.162 0.000 2.235 194 R HA -0.048 4.292 4.340 0.000 0.000 0.213 194 R C 1.875 178.103 176.300 -0.121 0.000 1.059 194 R CA 1.222 57.231 56.100 -0.151 0.000 0.997 194 R CB -0.600 29.503 30.300 -0.328 0.000 0.884 194 R HN 0.245 nan 8.270 nan 0.000 0.462 195 G N -0.559 108.162 108.800 -0.132 0.000 2.880 195 G HA2 0.257 4.217 3.960 0.000 0.000 0.209 195 G HA3 0.257 4.217 3.960 0.000 0.000 0.209 195 G C 0.866 175.720 174.900 -0.075 0.000 1.157 195 G CA 0.265 45.303 45.100 -0.103 0.000 0.779 195 G HN 0.574 nan 8.290 nan 0.000 0.539 196 G N -0.738 108.021 108.800 -0.069 0.000 2.273 196 G HA2 -0.162 3.798 3.960 0.000 0.000 0.162 196 G HA3 -0.162 3.798 3.960 0.000 0.000 0.162 196 G C 0.265 175.128 174.900 -0.063 0.000 1.006 196 G CA -0.395 44.671 45.100 -0.057 0.000 0.704 196 G HN 0.307 nan 8.290 nan 0.000 0.487 197 L N 1.368 122.553 121.223 -0.063 0.000 2.417 197 L HA 0.337 4.677 4.340 0.000 0.000 0.268 197 L C 1.061 177.865 176.870 -0.109 0.000 1.158 197 L CA -0.555 54.251 54.840 -0.057 0.000 0.819 197 L CB 0.590 42.634 42.059 -0.025 0.000 1.112 197 L HN 0.013 nan 8.230 nan 0.000 0.458 198 D N 1.444 121.735 120.400 -0.183 0.000 2.183 198 D HA 0.041 4.681 4.640 0.000 0.000 0.205 198 D C -0.108 175.882 176.300 -0.516 0.000 0.962 198 D CA 1.493 55.239 54.000 -0.423 0.000 0.849 198 D CB 0.320 40.733 40.800 -0.645 0.000 0.978 198 D HN 0.145 nan 8.370 nan 0.000 0.488 199 F N -0.068 119.852 119.950 -0.049 0.000 2.588 199 F HA 0.309 4.836 4.527 0.000 0.000 0.314 199 F C 0.641 176.295 175.800 -0.242 0.000 1.069 199 F CA -1.007 56.905 58.000 -0.147 0.000 0.931 199 F CB 1.806 40.681 39.000 -0.209 0.000 1.260 199 F HN -0.338 nan 8.300 nan 0.000 0.465 203 D N 1.113 121.642 120.400 0.216 0.000 2.400 203 D HA -0.026 4.614 4.640 0.000 0.000 0.238 203 D C 1.551 177.845 176.300 -0.010 0.000 1.157 203 D CA 0.074 54.130 54.000 0.094 0.000 0.889 203 D CB 1.017 41.886 40.800 0.115 0.000 1.199 203 D HN 0.412 nan 8.370 nan 0.000 0.436 204 E N 2.273 122.351 120.200 -0.205 0.000 2.171 204 E HA -0.266 4.084 4.350 0.000 0.000 0.197 204 E C 0.727 177.220 176.600 -0.177 0.000 0.997 204 E CA 1.250 57.410 56.400 -0.400 0.000 0.810 204 E CB -0.405 28.675 29.700 -1.034 0.000 0.738 204 E HN 0.506 nan 8.360 nan 0.000 0.467 205 N N 0.974 119.623 118.700 -0.084 0.000 2.336 205 N HA 0.006 4.746 4.740 0.000 0.000 0.189 205 N C 0.029 175.572 175.510 0.055 0.000 1.113 205 N CA -0.079 52.961 53.050 -0.016 0.000 0.858 205 N CB 0.142 38.630 38.487 0.002 0.000 0.970 205 N HN -0.046 nan 8.380 nan 0.000 0.471 206 V N 1.934 121.894 119.914 0.077 0.000 2.387 206 V HA 0.186 4.306 4.120 0.000 0.000 0.260 206 V C 0.237 176.375 176.094 0.073 0.000 1.054 206 V CA -0.182 62.185 62.300 0.112 0.000 0.967 206 V CB -0.331 31.568 31.823 0.126 0.000 1.036 206 V HN 0.313 nan 8.190 nan 0.000 0.481 207 N N 2.668 121.396 118.700 0.046 0.000 3.039 207 N HA 0.255 4.995 4.740 0.000 0.000 0.188 207 N C -0.216 175.320 175.510 0.044 0.000 1.310 207 N CA -0.371 52.700 53.050 0.036 0.000 1.111 207 N CB 0.572 39.055 38.487 -0.006 0.000 1.311 207 N HN 0.502 nan 8.380 nan 0.000 0.490 208 S N 0.089 115.787 115.700 -0.003 0.000 2.619 208 S HA 0.483 4.954 4.470 0.000 0.000 0.280 208 S C -1.814 172.704 174.600 -0.137 0.000 1.150 208 S CA -0.402 57.795 58.200 -0.006 0.000 0.978 208 S CB 1.328 64.639 63.200 0.186 0.000 1.041 208 S HN 0.270 nan 8.310 nan 0.000 0.485 209 Q N 3.115 122.716 119.800 -0.333 0.000 2.511 209 Q HA 0.457 4.797 4.340 0.000 0.000 0.289 209 Q C -2.153 173.568 176.000 -0.465 0.000 1.021 209 Q CA -1.704 53.829 55.803 -0.450 0.000 0.785 209 Q CB 1.745 30.017 28.738 -0.777 0.000 1.472 209 Q HN 0.272 nan 8.270 nan 0.000 0.411 210 P HA -0.187 nan 4.420 nan 0.000 0.216 210 P C 0.578 177.815 177.300 -0.106 0.000 1.150 210 P CA 1.417 64.443 63.100 -0.123 0.000 0.843 210 P CB 0.046 31.747 31.700 0.002 0.000 0.787 211 F N -2.641 117.318 119.950 0.016 0.000 2.558 211 F HA 0.269 4.796 4.527 0.000 0.000 0.298 211 F C 0.968 176.780 175.800 0.020 0.000 1.119 211 F CA 0.160 58.172 58.000 0.020 0.000 1.451 211 F CB -0.562 38.454 39.000 0.028 0.000 1.091 211 F HN -0.181 nan 8.300 nan 0.000 0.563 212 M N 1.346 120.688 119.600 -0.431 0.000 2.387 212 M HA 0.322 4.802 4.480 0.000 0.000 0.215 212 M C -1.467 174.663 176.300 -0.284 0.000 0.973 212 M CA -0.505 54.665 55.300 -0.217 0.000 0.924 212 M CB 0.987 33.566 32.600 -0.036 0.000 2.471 212 M HN -0.191 nan 8.290 nan 0.000 0.445 213 R N 3.671 124.065 120.500 -0.177 0.000 2.490 213 R HA 0.275 4.615 4.340 0.000 0.000 0.278 213 R C 1.059 177.252 176.300 -0.178 0.000 1.069 213 R CA -0.199 55.791 56.100 -0.183 0.000 1.080 213 R CB 0.589 30.758 30.300 -0.219 0.000 1.030 213 R HN 0.942 nan 8.270 nan 0.000 0.491 214 W N 4.009 125.194 121.300 -0.192 0.000 2.358 214 W HA -0.139 4.521 4.660 0.000 0.000 0.303 214 W C 1.160 177.494 176.519 -0.308 0.000 1.208 214 W CA 0.706 57.911 57.345 -0.233 0.000 1.274 214 W CB -0.475 28.770 29.460 -0.359 0.000 1.138 214 W HN 0.566 nan 8.180 nan 0.000 0.515 215 R N 1.059 120.719 120.500 -1.399 0.000 2.090 215 R HA -0.129 4.211 4.340 0.000 0.000 0.228 215 R C 1.879 177.887 176.300 -0.486 0.000 1.110 215 R CA 1.933 57.256 56.100 -1.294 0.000 0.973 215 R CB -0.371 28.980 30.300 -1.583 0.000 0.869 215 R HN -0.046 nan 8.270 nan 0.000 0.440 216 D N 0.155 120.332 120.400 -0.371 0.000 2.104 216 D HA -0.231 4.409 4.640 0.000 0.000 0.194 216 D C 1.853 178.175 176.300 0.037 0.000 0.994 216 D CA 1.205 55.106 54.000 -0.165 0.000 0.830 216 D CB -0.261 40.513 40.800 -0.044 0.000 0.959 216 D HN 0.262 nan 8.370 nan 0.000 0.452 217 R N -0.256 120.318 120.500 0.123 0.000 2.073 217 R HA -0.156 4.184 4.340 0.000 0.000 0.234 217 R C 2.311 178.810 176.300 0.332 0.000 1.134 217 R CA 1.098 57.350 56.100 0.252 0.000 0.952 217 R CB -0.348 30.068 30.300 0.194 0.000 0.850 217 R HN 0.034 nan 8.270 nan 0.000 0.433 218 F N 0.850 120.831 119.950 0.051 0.000 2.126 218 F HA -0.214 4.313 4.527 0.000 0.000 0.299 218 F C 2.238 178.043 175.800 0.008 0.000 1.096 218 F CA 0.901 58.948 58.000 0.078 0.000 1.255 218 F CB -0.646 38.451 39.000 0.162 0.000 0.997 218 F HN 0.075 nan 8.300 nan 0.000 0.479 219 L N -1.603 119.683 121.223 0.105 0.000 2.027 219 L HA -0.206 4.134 4.340 0.000 0.000 0.206 219 L C 2.463 179.290 176.870 -0.072 0.000 1.074 219 L CA 1.742 56.543 54.840 -0.064 0.000 0.745 219 L CB -1.423 40.481 42.059 -0.259 0.000 0.898 219 L HN 0.076 nan 8.230 nan 0.000 0.433 220 F N -0.434 119.546 119.950 0.051 0.000 2.171 220 F HA -0.144 4.383 4.527 0.000 0.000 0.300 220 F C 2.569 178.375 175.800 0.009 0.000 1.090 220 F CA 0.749 58.769 58.000 0.035 0.000 1.293 220 F CB -1.133 37.896 39.000 0.048 0.000 1.013 220 F HN -0.187 nan 8.300 nan 0.000 0.486 221 V N -0.142 119.868 119.914 0.162 0.000 2.407 221 V HA -0.293 3.827 4.120 0.000 0.000 0.248 221 V C 2.588 178.647 176.094 -0.059 0.000 1.055 221 V CA 1.638 63.927 62.300 -0.019 0.000 1.049 221 V CB -1.325 30.380 31.823 -0.197 0.000 0.662 221 V HN 0.348 nan 8.190 nan 0.000 0.455 222 A N -0.412 122.382 122.820 -0.044 0.000 1.908 222 A HA -0.304 4.016 4.320 0.000 0.000 0.218 222 A C 2.292 179.822 177.584 -0.090 0.000 1.181 222 A CA 2.143 54.096 52.037 -0.139 0.000 0.627 222 A CB -0.553 18.448 19.000 0.002 0.000 0.818 222 A HN 0.625 nan 8.150 nan 0.000 0.445 223 E N -0.229 120.009 120.200 0.062 0.000 2.085 223 E HA -0.162 4.188 4.350 0.000 0.000 0.194 223 E C 2.169 178.807 176.600 0.064 0.000 0.994 223 E CA 1.124 57.592 56.400 0.114 0.000 0.801 223 E CB -0.260 29.522 29.700 0.138 0.000 0.743 223 E HN 0.548 nan 8.360 nan 0.000 0.453 224 A N 1.028 123.878 122.820 0.051 0.000 1.877 224 A HA -0.163 4.157 4.320 0.000 0.000 0.216 224 A C 2.170 179.799 177.584 0.076 0.000 1.186 224 A CA 1.325 53.409 52.037 0.078 0.000 0.620 224 A CB -0.632 18.433 19.000 0.109 0.000 0.822 224 A HN 0.322 nan 8.150 nan 0.000 0.443 225 I N -1.678 118.865 120.570 -0.044 0.000 2.127 225 I HA -0.305 3.865 4.170 0.000 0.000 0.241 225 I C 2.373 178.469 176.117 -0.034 0.000 1.075 225 I CA 1.573 62.813 61.300 -0.099 0.000 1.334 225 I CB -0.451 37.364 38.000 -0.308 0.000 1.040 225 I HN 0.393 nan 8.210 nan 0.000 0.405 226 Y N 0.693 121.032 120.300 0.064 0.000 2.293 226 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 226 Y C 2.512 178.435 175.900 0.038 0.000 1.137 226 Y CA 1.018 59.145 58.100 0.045 0.000 1.202 226 Y CB -0.730 37.749 38.460 0.031 0.000 0.990 226 Y HN 0.121 nan 8.280 nan 0.000 0.537 227 K N 0.184 120.678 120.400 0.155 0.000 2.025 227 K HA -0.118 4.202 4.320 0.000 0.000 0.207 227 K C 2.317 179.019 176.600 0.171 0.000 1.049 227 K CA 1.126 57.452 56.287 0.064 0.000 0.933 227 K CB -0.239 32.152 32.500 -0.181 0.000 0.714 227 K HN 0.202 nan 8.250 nan 0.000 0.438 228 A N 1.053 124.032 122.820 0.264 0.000 1.933 228 A HA -0.228 4.092 4.320 0.000 0.000 0.218 228 A C 2.079 179.750 177.584 0.145 0.000 1.175 228 A CA 1.666 53.858 52.037 0.259 0.000 0.628 228 A CB -0.603 18.515 19.000 0.197 0.000 0.814 228 A HN 0.566 nan 8.150 nan 0.000 0.444 229 Q N -0.526 119.354 119.800 0.133 0.000 2.079 229 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 229 Q C 2.141 178.200 176.000 0.098 0.000 0.974 229 Q CA 1.581 57.449 55.803 0.108 0.000 0.840 229 Q CB -0.352 28.476 28.738 0.149 0.000 0.898 229 Q HN 0.587 nan 8.270 nan 0.000 0.430 230 A N 0.634 123.520 122.820 0.110 0.000 1.933 230 A HA -0.228 4.092 4.320 0.000 0.000 0.218 230 A C 1.879 179.506 177.584 0.072 0.000 1.175 230 A CA 1.619 53.703 52.037 0.079 0.000 0.628 230 A CB -0.591 18.451 19.000 0.070 0.000 0.814 230 A HN 0.623 nan 8.150 nan 0.000 0.444 231 E N -0.509 119.749 120.200 0.096 0.000 2.072 231 E HA -0.144 4.206 4.350 0.000 0.000 0.190 231 E C 2.006 178.645 176.600 0.065 0.000 0.982 231 E CA 1.680 58.137 56.400 0.094 0.000 0.803 231 E CB -0.032 29.761 29.700 0.155 0.000 0.755 231 E HN 0.724 nan 8.360 nan 0.000 0.453 232 T N -3.926 110.663 114.554 0.058 0.000 3.037 232 T HA 0.235 4.585 4.350 0.000 0.000 0.252 232 T C 1.534 176.250 174.700 0.028 0.000 1.073 232 T CA 0.625 62.745 62.100 0.034 0.000 1.091 232 T CB 0.502 69.382 68.868 0.019 0.000 0.935 232 T HN 0.309 nan 8.240 nan 0.000 0.488 233 G N 1.223 110.043 108.800 0.034 0.000 2.148 233 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 233 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 233 G C -0.275 174.637 174.900 0.019 0.000 0.981 233 G CA 0.267 45.383 45.100 0.028 0.000 0.670 233 G HN 0.680 nan 8.290 nan 0.000 0.528 234 E N -0.593 119.614 120.200 0.012 0.000 2.212 234 E HA 0.532 4.882 4.350 0.000 0.000 0.268 234 E C 0.186 176.779 176.600 -0.011 0.000 0.902 234 E CA -1.082 55.311 56.400 -0.010 0.000 0.779 234 E CB 2.559 32.240 29.700 -0.033 0.000 1.172 234 E HN 0.065 nan 8.360 nan 0.000 0.409 235 V N 3.594 123.492 119.914 -0.027 0.000 2.673 235 V HA 0.019 4.139 4.120 0.000 0.000 0.303 235 V C 0.248 176.303 176.094 -0.065 0.000 1.046 235 V CA 0.393 62.682 62.300 -0.019 0.000 1.126 235 V CB 0.171 31.980 31.823 -0.023 0.000 0.934 235 V HN 0.519 nan 8.190 nan 0.000 0.487 236 K N 2.820 123.207 120.400 -0.021 0.000 2.395 236 K HA 0.841 5.161 4.320 0.000 0.000 0.247 236 K C -0.014 176.607 176.600 0.036 0.000 0.973 236 K CA -0.432 55.830 56.287 -0.042 0.000 0.828 236 K CB 2.398 34.897 32.500 -0.001 0.000 1.272 236 K HN 0.859 nan 8.250 nan 0.000 0.439 237 G N 0.041 108.913 108.800 0.119 0.000 2.692 237 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 237 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 237 G C -1.937 173.160 174.900 0.329 0.000 1.423 237 G CA -0.286 44.990 45.100 0.293 0.000 0.843 237 G HN 0.544 nan 8.290 nan 0.000 0.486 238 H N 0.256 119.401 119.070 0.125 0.000 2.877 238 H HA 0.342 4.898 4.556 0.000 0.000 0.347 238 H C -1.180 174.171 175.328 0.039 0.000 1.042 238 H CA -0.564 55.487 56.048 0.004 0.000 1.276 238 H CB 1.482 31.233 29.762 -0.019 0.000 1.681 238 H HN 0.375 nan 8.280 nan 0.000 0.521 239 Y N 5.452 125.492 120.300 -0.433 0.000 2.674 239 Y HA 0.143 4.693 4.550 0.000 0.000 0.354 239 Y C 0.605 176.393 175.900 -0.186 0.000 1.089 239 Y CA -0.683 57.235 58.100 -0.304 0.000 1.444 239 Y CB -0.529 37.709 38.460 -0.369 0.000 1.187 239 Y HN 0.314 nan 8.280 nan 0.000 0.523 240 L N 3.826 125.075 121.223 0.042 0.000 2.319 240 L HA 0.187 4.527 4.340 0.000 0.000 0.280 240 L C 0.643 177.520 176.870 0.011 0.000 1.099 240 L CA -0.021 54.750 54.840 -0.116 0.000 0.828 240 L CB 0.435 42.034 42.059 -0.767 0.000 1.150 240 L HN 0.627 nan 8.230 nan 0.000 0.442 241 N N 1.898 120.689 118.700 0.152 0.000 2.420 241 N HA 0.200 4.940 4.740 0.000 0.000 0.262 241 N C 0.586 176.233 175.510 0.227 0.000 1.144 241 N CA -0.099 53.060 53.050 0.180 0.000 0.952 241 N CB 1.099 39.679 38.487 0.154 0.000 1.081 241 N HN 0.780 nan 8.380 nan 0.000 0.480 242 A N 2.707 125.621 122.820 0.156 0.000 2.238 242 A HA 0.069 4.389 4.320 0.000 0.000 0.210 242 A C 0.693 178.297 177.584 0.033 0.000 1.179 242 A CA 0.013 52.086 52.037 0.060 0.000 0.827 242 A CB 0.025 19.026 19.000 0.003 0.000 0.856 242 A HN 0.598 nan 8.150 nan 0.000 0.488 243 T N 1.860 116.495 114.554 0.135 0.000 2.866 243 T HA 0.417 4.767 4.350 0.000 0.000 0.293 243 T C 0.231 174.931 174.700 -0.001 0.000 1.005 243 T CA 0.951 63.128 62.100 0.129 0.000 1.162 243 T CB 0.467 69.344 68.868 0.015 0.000 0.968 243 T HN 0.728 nan 8.240 nan 0.000 0.530 244 A N 2.578 125.390 122.820 -0.012 0.000 2.568 244 A HA 0.815 5.135 4.320 0.000 0.000 0.291 244 A C 1.290 178.844 177.584 -0.050 0.000 1.159 244 A CA -0.291 51.700 52.037 -0.076 0.000 0.679 244 A CB 0.637 19.542 19.000 -0.158 0.000 1.285 244 A HN 0.746 nan 8.150 nan 0.000 0.428 245 G N -0.829 107.935 108.800 -0.060 0.000 2.464 245 G HA2 0.351 4.311 3.960 0.000 0.000 0.217 245 G HA3 0.351 4.311 3.960 0.000 0.000 0.217 245 G C 0.680 175.556 174.900 -0.040 0.000 1.138 245 G CA 1.765 46.840 45.100 -0.043 0.000 0.793 245 G HN 1.612 nan 8.290 nan 0.000 0.539 246 T N -3.700 110.821 114.554 -0.054 0.000 2.896 246 T HA 0.290 4.640 4.350 0.000 0.000 0.297 246 T C 1.398 176.056 174.700 -0.070 0.000 1.108 246 T CA -0.062 62.007 62.100 -0.051 0.000 1.004 246 T CB 1.205 70.044 68.868 -0.049 0.000 1.159 246 T HN 0.375 nan 8.240 nan 0.000 0.499 247 C N 0.582 119.844 119.300 -0.062 0.000 2.425 247 C HA 0.018 4.478 4.460 0.000 0.000 0.277 247 C C 2.142 177.067 174.990 -0.109 0.000 1.280 247 C CA 1.116 60.085 59.018 -0.083 0.000 1.744 247 C CB -1.617 26.086 27.740 -0.061 0.000 1.989 247 C HN 0.963 nan 8.230 nan 0.000 0.491 248 E N 1.087 121.233 120.200 -0.090 0.000 2.072 248 E HA -0.106 4.244 4.350 0.000 0.000 0.191 248 E C 2.356 178.876 176.600 -0.134 0.000 0.985 248 E CA 1.369 57.711 56.400 -0.096 0.000 0.801 248 E CB -0.311 29.351 29.700 -0.063 0.000 0.750 248 E HN 0.621 nan 8.360 nan 0.000 0.452 249 E N 0.156 120.271 120.200 -0.142 0.000 2.072 249 E HA -0.141 4.209 4.350 0.000 0.000 0.191 249 E C 2.001 178.414 176.600 -0.313 0.000 0.985 249 E CA 0.688 56.962 56.400 -0.210 0.000 0.801 249 E CB -0.247 29.345 29.700 -0.181 0.000 0.750 249 E HN 0.317 nan 8.360 nan 0.000 0.452 250 M N -0.162 119.291 119.600 -0.245 0.000 2.080 250 M HA -0.204 4.276 4.480 0.000 0.000 0.260 250 M C 1.940 178.052 176.300 -0.313 0.000 1.068 250 M CA 1.435 56.579 55.300 -0.260 0.000 1.109 250 M CB -0.004 32.477 32.600 -0.198 0.000 1.342 250 M HN 0.033 nan 8.290 nan 0.000 0.405 251 M N 0.104 119.527 119.600 -0.294 0.000 2.175 251 M HA -0.167 4.313 4.480 0.000 0.000 0.264 251 M C 1.911 178.003 176.300 -0.347 0.000 1.063 251 M CA 1.661 56.742 55.300 -0.365 0.000 1.119 251 M CB -1.170 31.254 32.600 -0.293 0.000 1.377 251 M HN 0.281 nan 8.290 nan 0.000 0.415 252 K N -0.167 120.063 120.400 -0.283 0.000 2.103 252 K HA -0.150 4.170 4.320 0.000 0.000 0.207 252 K C 2.157 178.561 176.600 -0.326 0.000 1.048 252 K CA 1.288 57.441 56.287 -0.223 0.000 0.930 252 K CB -0.072 32.330 32.500 -0.163 0.000 0.716 252 K HN 0.333 nan 8.250 nan 0.000 0.444 253 R N 0.092 120.225 120.500 -0.611 0.000 2.075 253 R HA -0.045 4.295 4.340 0.000 0.000 0.232 253 R C 2.409 178.666 176.300 -0.071 0.000 1.126 253 R CA 1.159 56.832 56.100 -0.712 0.000 0.963 253 R CB -0.336 29.450 30.300 -0.856 0.000 0.858 253 R HN 0.159 nan 8.270 nan 0.000 0.435 254 A N 1.242 123.970 122.820 -0.153 0.000 1.908 254 A HA -0.058 4.262 4.320 0.000 0.000 0.218 254 A C 1.428 179.022 177.584 0.017 0.000 1.181 254 A CA 0.918 52.904 52.037 -0.086 0.000 0.627 254 A CB -0.500 18.273 19.000 -0.378 0.000 0.818 254 A HN 0.057 nan 8.150 nan 0.000 0.445 258 K N 0.559 121.099 120.400 0.232 0.000 2.044 258 K HA -0.200 4.120 4.320 0.000 0.000 0.210 258 K C 1.368 178.067 176.600 0.166 0.000 1.049 258 K CA 1.915 58.322 56.287 0.200 0.000 0.927 258 K CB -0.135 32.513 32.500 0.246 0.000 0.713 258 K HN 0.427 nan 8.250 nan 0.000 0.443 259 E N 0.618 120.921 120.200 0.173 0.000 2.268 259 E HA -0.127 4.223 4.350 0.000 0.000 0.195 259 E C 1.956 178.641 176.600 0.142 0.000 0.995 259 E CA 0.728 57.212 56.400 0.140 0.000 0.836 259 E CB 0.023 29.801 29.700 0.129 0.000 0.763 259 E HN 0.430 nan 8.360 nan 0.000 0.491 260 L N -0.408 120.920 121.223 0.175 0.000 2.492 260 L HA 0.105 4.445 4.340 0.000 0.000 0.223 260 L C 1.404 178.417 176.870 0.240 0.000 1.132 260 L CA 0.467 55.425 54.840 0.197 0.000 0.850 260 L CB -0.128 42.051 42.059 0.200 0.000 0.966 260 L HN 0.188 nan 8.230 nan 0.000 0.454 261 G N 0.755 109.672 108.800 0.194 0.000 2.153 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 261 G C 0.380 175.419 174.900 0.231 0.000 0.994 261 G CA 0.312 45.529 45.100 0.196 0.000 0.698 261 G HN 0.268 nan 8.290 nan 0.000 0.521 262 V N -2.406 117.612 119.914 0.174 0.000 2.953 262 V HA 0.721 4.841 4.120 0.000 0.000 0.304 262 V C -0.042 176.104 176.094 0.088 0.000 1.073 262 V CA -0.893 61.462 62.300 0.091 0.000 1.064 262 V CB 1.197 33.015 31.823 -0.007 0.000 1.047 262 V HN 0.025 nan 8.190 nan 0.000 0.478 263 P HA 0.256 nan 4.420 nan 0.000 0.224 263 P C 0.144 177.477 177.300 0.055 0.000 1.157 263 P CA 0.834 63.983 63.100 0.083 0.000 0.799 263 P CB 0.477 32.256 31.700 0.131 0.000 0.809 264 I N -0.465 120.142 120.570 0.061 0.000 2.775 264 I HA 0.364 4.534 4.170 0.000 0.000 0.295 264 I C -1.173 174.949 176.117 0.009 0.000 1.287 264 I CA -1.561 59.743 61.300 0.007 0.000 1.029 264 I CB 2.283 40.270 38.000 -0.022 0.000 1.282 264 I HN -0.254 nan 8.210 nan 0.000 0.426 265 I N 4.260 124.817 120.570 -0.023 0.000 3.206 265 I HA 0.700 4.870 4.170 0.000 0.000 0.313 265 I C -0.958 175.153 176.117 -0.010 0.000 1.103 265 I CA -0.985 60.316 61.300 0.003 0.000 0.985 265 I CB 2.211 40.233 38.000 0.037 0.000 1.240 265 I HN 0.691 nan 8.210 nan 0.000 0.464 266 M N 1.409 121.047 119.600 0.063 0.000 2.658 266 M HA 0.653 5.133 4.480 0.000 0.000 0.295 266 M C -1.502 174.904 176.300 0.176 0.000 1.248 266 M CA -0.573 54.796 55.300 0.116 0.000 0.843 266 M CB 2.266 34.993 32.600 0.212 0.000 1.749 266 M HN 0.784 nan 8.290 nan 0.000 0.464 267 H N -0.408 118.687 119.070 0.042 0.000 2.974 267 H HA 0.451 5.007 4.556 0.000 0.000 0.366 267 H C -1.983 173.379 175.328 0.058 0.000 1.155 267 H CA -0.526 55.537 56.048 0.025 0.000 1.186 267 H CB 1.822 31.581 29.762 -0.004 0.000 1.799 267 H HN 0.769 nan 8.280 nan 0.000 0.541 268 D N 4.776 124.897 120.400 -0.466 0.000 2.468 268 D HA 0.009 4.649 4.640 0.000 0.000 0.218 268 D C 0.765 176.742 176.300 -0.538 0.000 1.155 268 D CA -0.154 53.646 54.000 -0.335 0.000 0.924 268 D CB -0.140 40.501 40.800 -0.265 0.000 1.029 268 D HN 0.602 nan 8.370 nan 0.000 0.515 269 Y N 1.098 121.126 120.300 -0.452 0.000 2.274 269 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 269 Y C 1.349 176.948 175.900 -0.503 0.000 1.145 269 Y CA 0.913 58.758 58.100 -0.425 0.000 1.203 269 Y CB -0.513 37.770 38.460 -0.294 0.000 0.984 269 Y HN 0.234 nan 8.280 nan 0.000 0.533 270 L N 0.407 121.116 121.223 -0.856 0.000 2.162 270 L HA -0.046 4.294 4.340 0.000 0.000 0.205 270 L C 2.637 179.248 176.870 -0.430 0.000 1.086 270 L CA 1.467 55.831 54.840 -0.795 0.000 0.778 270 L CB -0.749 40.864 42.059 -0.742 0.000 0.928 270 L HN 0.432 nan 8.230 nan 0.000 0.446 271 T N -3.526 110.831 114.554 -0.329 0.000 2.942 271 T HA -0.008 4.342 4.350 0.000 0.000 0.265 271 T C 1.890 176.478 174.700 -0.187 0.000 1.062 271 T CA 0.830 62.800 62.100 -0.217 0.000 1.139 271 T CB -0.484 68.282 68.868 -0.169 0.000 0.883 271 T HN 0.310 nan 8.240 nan 0.000 0.468 272 G N 1.337 109.992 108.800 -0.241 0.000 2.394 272 G HA2 0.433 4.393 3.960 0.000 0.000 0.215 272 G HA3 0.433 4.393 3.960 0.000 0.000 0.215 272 G C 0.871 175.746 174.900 -0.043 0.000 1.165 272 G CA 0.226 45.268 45.100 -0.098 0.000 0.784 272 G HN 1.246 nan 8.290 nan 0.000 0.535 273 G N -1.946 106.771 108.800 -0.138 0.000 2.587 273 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 273 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 273 G C 0.125 174.973 174.900 -0.086 0.000 1.236 273 G CA -0.186 44.818 45.100 -0.161 0.000 0.820 273 G HN 0.080 nan 8.290 nan 0.000 0.645 274 F N 0.583 120.532 119.950 -0.002 0.000 2.171 274 F HA -0.006 4.521 4.527 0.000 0.000 0.300 274 F C 3.106 178.930 175.800 0.039 0.000 1.090 274 F CA 2.290 60.303 58.000 0.021 0.000 1.293 274 F CB -0.523 38.438 39.000 -0.065 0.000 1.013 274 F HN 0.552 nan 8.300 nan 0.000 0.486 275 T N -0.213 114.464 114.554 0.204 0.000 2.708 275 T HA -0.191 4.159 4.350 0.000 0.000 0.266 275 T C 2.322 177.069 174.700 0.078 0.000 1.037 275 T CA 1.424 63.598 62.100 0.123 0.000 1.146 275 T CB -0.681 68.238 68.868 0.085 0.000 0.865 275 T HN 0.284 nan 8.240 nan 0.000 0.435 276 A N 1.967 124.825 122.820 0.063 0.000 1.898 276 A HA -0.133 4.187 4.320 0.000 0.000 0.216 276 A C 2.271 179.819 177.584 -0.060 0.000 1.181 276 A CA 1.568 53.604 52.037 -0.002 0.000 0.620 276 A CB -0.788 18.226 19.000 0.023 0.000 0.819 276 A HN 0.537 nan 8.150 nan 0.000 0.442 277 N N -0.473 118.269 118.700 0.070 0.000 2.120 277 N HA -0.145 4.595 4.740 0.000 0.000 0.188 277 N C 1.612 177.144 175.510 0.036 0.000 1.024 277 N CA 2.040 55.128 53.050 0.065 0.000 0.852 277 N CB -0.159 38.481 38.487 0.254 0.000 1.003 277 N HN 0.433 nan 8.380 nan 0.000 0.424 278 T N 0.046 114.658 114.554 0.096 0.000 2.746 278 T HA -0.049 4.301 4.350 0.000 0.000 0.267 278 T C 2.114 176.834 174.700 0.033 0.000 1.039 278 T CA 1.214 63.365 62.100 0.084 0.000 1.142 278 T CB -0.285 68.655 68.868 0.119 0.000 0.866 278 T HN 0.205 nan 8.240 nan 0.000 0.444 279 S N 1.246 116.953 115.700 0.011 0.000 2.370 279 S HA -0.045 4.425 4.470 0.000 0.000 0.226 279 S C 1.923 176.521 174.600 -0.003 0.000 1.033 279 S CA 0.760 58.959 58.200 -0.001 0.000 1.011 279 S CB -0.452 62.734 63.200 -0.023 0.000 0.852 279 S HN 0.252 nan 8.310 nan 0.000 0.457 280 L N 1.682 122.863 121.223 -0.070 0.000 2.056 280 L HA 0.088 4.428 4.340 0.000 0.000 0.207 280 L C 2.341 179.220 176.870 0.015 0.000 1.078 280 L CA 1.692 56.487 54.840 -0.074 0.000 0.749 280 L CB -0.980 40.926 42.059 -0.256 0.000 0.901 280 L HN 0.240 nan 8.230 nan 0.000 0.433 281 A N -0.286 122.528 122.820 -0.010 0.000 1.933 281 A HA -0.195 4.125 4.320 0.000 0.000 0.218 281 A C 2.255 179.835 177.584 -0.006 0.000 1.175 281 A CA 2.108 54.139 52.037 -0.010 0.000 0.628 281 A CB -0.879 18.109 19.000 -0.020 0.000 0.814 281 A HN 0.502 nan 8.150 nan 0.000 0.444 282 I N -2.165 118.413 120.570 0.013 0.000 2.226 282 I HA -0.261 3.909 4.170 0.000 0.000 0.245 282 I C 2.433 178.559 176.117 0.015 0.000 1.100 282 I CA 1.673 62.975 61.300 0.004 0.000 1.374 282 I CB -0.396 37.612 38.000 0.014 0.000 1.057 282 I HN 0.533 nan 8.210 nan 0.000 0.413 283 Y N 0.959 121.235 120.300 -0.040 0.000 2.181 283 Y HA -0.333 4.217 4.550 0.000 0.000 0.288 283 Y C 2.715 178.608 175.900 -0.011 0.000 1.146 283 Y CA 1.675 59.759 58.100 -0.026 0.000 1.164 283 Y CB -0.415 38.025 38.460 -0.034 0.000 0.982 283 Y HN 0.188 nan 8.280 nan 0.000 0.515 284 C N 0.134 119.489 119.300 0.091 0.000 2.425 284 C HA -0.138 4.322 4.460 0.000 0.000 0.277 284 C C 2.738 177.711 174.990 -0.029 0.000 1.280 284 C CA 1.399 60.449 59.018 0.053 0.000 1.744 284 C CB -1.233 26.564 27.740 0.094 0.000 1.989 284 C HN 0.583 nan 8.230 nan 0.000 0.491 285 R N 1.761 122.189 120.500 -0.119 0.000 2.081 285 R HA -0.103 4.237 4.340 0.000 0.000 0.235 285 R C 1.467 177.692 176.300 -0.124 0.000 1.131 285 R CA 1.990 57.974 56.100 -0.193 0.000 0.960 285 R CB -0.826 29.365 30.300 -0.181 0.000 0.856 285 R HN 0.423 nan 8.270 nan 0.000 0.436 286 D N -0.457 119.847 120.400 -0.161 0.000 2.317 286 D HA -0.022 4.618 4.640 0.000 0.000 0.211 286 D C 0.447 176.621 176.300 -0.211 0.000 0.966 286 D CA 0.791 54.687 54.000 -0.175 0.000 0.876 286 D CB 0.058 40.748 40.800 -0.183 0.000 0.927 286 D HN 0.351 nan 8.370 nan 0.000 0.519 287 N N -0.804 117.735 118.700 -0.268 0.000 2.159 287 N HA 0.116 4.856 4.740 0.000 0.000 0.217 287 N C 0.858 176.334 175.510 -0.058 0.000 1.223 287 N CA 0.413 53.326 53.050 -0.229 0.000 0.896 287 N CB 1.999 40.196 38.487 -0.483 0.000 1.064 287 N HN 0.071 nan 8.380 nan 0.000 0.518 288 G N 1.651 110.473 108.800 0.038 0.000 2.160 288 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 288 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 288 G C -0.210 174.716 174.900 0.044 0.000 1.022 288 G CA -0.035 45.129 45.100 0.106 0.000 0.741 288 G HN 0.219 nan 8.290 nan 0.000 0.508 289 L N 0.154 121.452 121.223 0.125 0.000 2.307 289 L HA 0.565 4.905 4.340 0.000 0.000 0.282 289 L C 1.181 178.106 176.870 0.092 0.000 1.051 289 L CA -1.039 53.849 54.840 0.080 0.000 0.804 289 L CB 1.216 43.348 42.059 0.122 0.000 1.197 289 L HN 0.077 nan 8.230 nan 0.000 0.431 290 L N 3.626 124.821 121.223 -0.047 0.000 2.452 290 L HA 0.213 4.553 4.340 0.000 0.000 0.267 290 L C -0.402 176.407 176.870 -0.101 0.000 1.188 290 L CA -0.233 54.566 54.840 -0.068 0.000 0.821 290 L CB 0.804 42.756 42.059 -0.178 0.000 1.102 290 L HN 0.384 nan 8.230 nan 0.000 0.470 291 L N 2.496 123.628 121.223 -0.153 0.000 2.377 291 L HA 0.344 4.684 4.340 0.000 0.000 0.270 291 L C -0.596 176.086 176.870 -0.312 0.000 0.991 291 L CA -0.244 54.496 54.840 -0.167 0.000 0.851 291 L CB 1.026 43.041 42.059 -0.074 0.000 1.218 291 L HN 0.460 nan 8.230 nan 0.000 0.420 292 H N 5.326 124.099 119.070 -0.496 0.000 2.580 292 H HA 0.568 5.124 4.556 0.000 0.000 0.322 292 H C -0.828 174.380 175.328 -0.200 0.000 1.082 292 H CA -0.427 55.294 56.048 -0.544 0.000 1.383 292 H CB 0.774 29.947 29.762 -0.982 0.000 1.450 292 H HN 0.497 nan 8.280 nan 0.000 0.505 293 I N 5.766 125.997 120.570 -0.566 0.000 2.339 293 I HA 0.113 4.283 4.170 0.000 0.000 0.290 293 I C 0.137 176.083 176.117 -0.285 0.000 0.994 293 I CA -0.426 60.692 61.300 -0.304 0.000 1.191 293 I CB 0.847 38.658 38.000 -0.316 0.000 1.343 293 I HN 0.720 nan 8.210 nan 0.000 0.458 294 H N 7.485 126.461 119.070 -0.157 0.000 2.473 294 H HA 0.305 4.861 4.556 0.000 0.000 0.327 294 H C 0.390 175.663 175.328 -0.091 0.000 1.105 294 H CA -0.389 55.520 56.048 -0.231 0.000 1.280 294 H CB 1.403 31.073 29.762 -0.153 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.148 123.441 120.500 -0.345 0.000 2.568 295 R HA 0.407 4.747 4.340 0.000 0.000 0.288 295 R C 0.142 176.447 176.300 0.008 0.000 1.077 295 R CA -0.445 55.636 56.100 -0.031 0.000 1.102 295 R CB -0.045 30.198 30.300 -0.095 0.000 1.278 295 R HN 0.379 nan 8.270 nan 0.000 0.560 296 A N 1.614 124.548 122.820 0.191 0.000 2.598 296 A HA 0.000 4.320 4.320 0.000 0.000 0.239 296 A C 0.965 178.541 177.584 -0.013 0.000 1.032 296 A CA 1.089 53.217 52.037 0.151 0.000 0.760 296 A CB -0.247 18.808 19.000 0.092 0.000 0.946 296 A HN 0.887 nan 8.150 nan 0.000 0.512 297 M N 0.443 120.022 119.600 -0.035 0.000 3.007 297 M HA -0.308 4.172 4.480 0.000 0.000 0.210 297 M C 0.992 177.220 176.300 -0.119 0.000 0.585 297 M CA 1.987 57.227 55.300 -0.100 0.000 0.804 297 M CB -2.047 30.481 32.600 -0.119 0.000 2.870 297 M HN 1.271 nan 8.290 nan 0.000 0.297 298 H N -0.798 118.198 119.070 -0.125 0.000 2.387 298 H HA 0.235 4.791 4.556 0.000 0.000 0.299 298 H C 1.732 177.023 175.328 -0.063 0.000 1.099 298 H CA 1.933 57.934 56.048 -0.077 0.000 1.315 298 H CB -0.510 29.225 29.762 -0.044 0.000 1.380 298 H HN 0.506 nan 8.280 nan 0.000 0.513 299 A N 1.156 123.417 122.820 -0.932 0.000 2.119 299 A HA -0.000 4.320 4.320 0.000 0.000 0.217 299 A C 2.472 179.900 177.584 -0.260 0.000 1.153 299 A CA 1.011 52.675 52.037 -0.622 0.000 0.692 299 A CB -0.696 17.939 19.000 -0.609 0.000 0.799 299 A HN 0.355 nan 8.150 nan 0.000 0.458 300 V N -0.097 119.699 119.914 -0.197 0.000 2.469 300 V HA -0.262 3.858 4.120 0.000 0.000 0.251 300 V C 2.209 178.273 176.094 -0.050 0.000 1.064 300 V CA 2.174 64.414 62.300 -0.100 0.000 1.066 300 V CB -0.564 31.209 31.823 -0.083 0.000 0.667 300 V HN 0.621 nan 8.190 nan 0.000 0.461 301 I N 0.482 121.024 120.570 -0.047 0.000 2.927 301 I HA -0.001 4.169 4.170 0.000 0.000 0.268 301 I C 1.704 177.838 176.117 0.028 0.000 1.153 301 I CA 1.055 62.356 61.300 0.002 0.000 1.459 301 I CB -0.091 37.921 38.000 0.020 0.000 1.149 301 I HN 0.448 nan 8.210 nan 0.000 0.443 302 D N -0.212 120.196 120.400 0.013 0.000 2.433 302 D HA -0.034 4.606 4.640 0.000 0.000 0.211 302 D C 1.809 178.114 176.300 0.008 0.000 1.114 302 D CA -0.020 54.003 54.000 0.039 0.000 0.837 302 D CB 0.065 40.937 40.800 0.120 0.000 0.984 302 D HN -0.017 nan 8.370 nan 0.000 0.505 303 R N 0.120 120.614 120.500 -0.010 0.000 2.080 303 R HA 0.084 4.424 4.340 0.000 0.000 0.222 303 R C 0.444 176.768 176.300 0.041 0.000 1.107 303 R CA 0.944 57.039 56.100 -0.008 0.000 0.980 303 R CB -0.011 30.261 30.300 -0.046 0.000 0.879 303 R HN 0.020 nan 8.270 nan 0.000 0.439 304 Q N 0.458 120.296 119.800 0.064 0.000 2.259 304 Q HA 0.095 4.435 4.340 0.000 0.000 0.249 304 Q C 0.216 176.290 176.000 0.124 0.000 0.914 304 Q CA -0.025 55.832 55.803 0.089 0.000 0.904 304 Q CB 1.448 30.243 28.738 0.095 0.000 1.213 304 Q HN 0.222 nan 8.270 nan 0.000 0.428 305 R N 2.060 122.632 120.500 0.119 0.000 2.148 305 R HA -0.125 4.215 4.340 0.000 0.000 0.227 305 R C 1.224 177.604 176.300 0.133 0.000 1.103 305 R CA 1.583 57.762 56.100 0.132 0.000 0.983 305 R CB 0.303 30.666 30.300 0.106 0.000 0.874 305 R HN 0.639 nan 8.270 nan 0.000 0.451 306 N N -1.222 117.561 118.700 0.139 0.000 2.392 306 N HA -0.088 4.652 4.740 0.000 0.000 0.177 306 N C -0.442 175.203 175.510 0.225 0.000 1.066 306 N CA 0.535 53.674 53.050 0.149 0.000 0.895 306 N CB 0.157 38.720 38.487 0.126 0.000 0.988 306 N HN 0.248 nan 8.380 nan 0.000 0.457 307 H N -1.475 117.674 119.070 0.131 0.000 3.086 307 H HA 0.561 5.117 4.556 0.000 0.000 0.353 307 H C 0.023 175.467 175.328 0.193 0.000 1.134 307 H CA 0.388 56.547 56.048 0.184 0.000 1.248 307 H CB 1.380 31.235 29.762 0.154 0.000 1.878 307 H HN 0.338 nan 8.280 nan 0.000 0.527 308 G N 2.369 111.133 108.800 -0.060 0.000 2.255 308 G HA2 0.001 3.961 3.960 0.000 0.000 0.216 308 G HA3 0.001 3.961 3.960 0.000 0.000 0.216 308 G C -1.573 173.347 174.900 0.032 0.000 1.307 308 G CA -0.335 44.761 45.100 -0.007 0.000 1.162 308 G HN 0.641 nan 8.290 nan 0.000 0.494 309 I N 0.944 121.531 120.570 0.028 0.000 2.499 309 I HA 0.335 4.505 4.170 0.000 0.000 0.288 309 I C 0.167 176.364 176.117 0.133 0.000 1.048 309 I CA -0.889 60.448 61.300 0.061 0.000 1.062 309 I CB 2.023 40.027 38.000 0.008 0.000 1.238 309 I HN 0.678 nan 8.210 nan 0.000 0.426 310 H N 4.801 123.924 119.070 0.087 0.000 2.790 310 H HA 0.017 4.573 4.556 0.000 0.000 0.358 310 H C 0.423 175.864 175.328 0.188 0.000 1.103 310 H CA 0.574 56.721 56.048 0.164 0.000 1.426 310 H CB 1.084 30.941 29.762 0.159 0.000 1.424 310 H HN 0.650 nan 8.280 nan 0.000 0.599 311 F N 5.084 124.891 119.950 -0.239 0.000 2.250 311 F HA -0.208 4.319 4.527 0.000 0.000 0.301 311 F C 2.558 178.316 175.800 -0.069 0.000 1.077 311 F CA 1.585 59.466 58.000 -0.199 0.000 1.348 311 F CB -0.087 38.603 39.000 -0.517 0.000 1.040 311 F HN 0.668 nan 8.300 nan 0.000 0.509 312 R N -0.515 120.211 120.500 0.376 0.000 2.127 312 R HA -0.121 4.219 4.340 0.000 0.000 0.238 312 R C 1.787 178.105 176.300 0.030 0.000 1.134 312 R CA 1.919 58.180 56.100 0.267 0.000 0.975 312 R CB -1.436 29.168 30.300 0.506 0.000 0.865 312 R HN 0.291 nan 8.270 nan 0.000 0.447 313 V N 1.985 121.938 119.914 0.065 0.000 2.379 313 V HA -0.153 3.967 4.120 0.000 0.000 0.245 313 V C 2.496 178.626 176.094 0.060 0.000 1.044 313 V CA 1.459 63.783 62.300 0.041 0.000 1.036 313 V CB -0.419 31.411 31.823 0.012 0.000 0.664 313 V HN 0.259 nan 8.190 nan 0.000 0.453 314 L N 0.270 121.492 121.223 -0.002 0.000 2.131 314 L HA -0.151 4.189 4.340 0.000 0.000 0.210 314 L C 2.696 179.465 176.870 -0.168 0.000 1.092 314 L CA 1.462 56.348 54.840 0.076 0.000 0.759 314 L CB -0.827 41.289 42.059 0.095 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.230 122.650 122.820 -0.667 0.000 1.873 315 A HA -0.174 4.146 4.320 0.000 0.000 0.215 315 A C 2.358 179.832 177.584 -0.183 0.000 1.186 315 A CA 1.368 53.057 52.037 -0.579 0.000 0.616 315 A CB -0.279 18.286 19.000 -0.725 0.000 0.823 315 A HN 0.275 nan 8.150 nan 0.000 0.442 316 K N -0.206 120.182 120.400 -0.020 0.000 2.063 316 K HA -0.123 4.197 4.320 0.000 0.000 0.208 316 K C 2.316 178.983 176.600 0.112 0.000 1.048 316 K CA 1.206 57.612 56.287 0.199 0.000 0.928 316 K CB -0.364 32.262 32.500 0.211 0.000 0.713 316 K HN 0.440 nan 8.250 nan 0.000 0.442 317 A N 1.937 124.808 122.820 0.085 0.000 1.908 317 A HA -0.169 4.151 4.320 0.000 0.000 0.218 317 A C 2.071 179.668 177.584 0.023 0.000 1.181 317 A CA 1.133 53.188 52.037 0.030 0.000 0.627 317 A CB -0.592 18.476 19.000 0.114 0.000 0.818 317 A HN 0.255 nan 8.150 nan 0.000 0.445 318 L N -0.351 120.889 121.223 0.028 0.000 2.046 318 L HA -0.143 4.197 4.340 0.000 0.000 0.208 318 L C 2.506 179.251 176.870 -0.208 0.000 1.077 318 L CA 2.397 57.121 54.840 -0.194 0.000 0.747 318 L CB -0.860 40.818 42.059 -0.635 0.000 0.896 318 L HN 0.555 nan 8.230 nan 0.000 0.432 319 R N -0.510 119.855 120.500 -0.225 0.000 2.105 319 R HA -0.199 4.141 4.340 0.000 0.000 0.239 319 R C 2.330 178.489 176.300 -0.235 0.000 1.135 319 R CA 1.864 57.780 56.100 -0.307 0.000 0.967 319 R CB -0.128 29.831 30.300 -0.568 0.000 0.861 319 R HN 0.372 nan 8.270 nan 0.000 0.442 320 M N -0.874 118.602 119.600 -0.207 0.000 2.099 320 M HA -0.134 4.346 4.480 0.000 0.000 0.262 320 M C 2.525 178.720 176.300 -0.175 0.000 1.067 320 M CA 1.846 56.918 55.300 -0.380 0.000 1.124 320 M CB -0.273 31.823 32.600 -0.839 0.000 1.353 320 M HN 0.149 nan 8.290 nan 0.000 0.410 321 S N -0.387 115.269 115.700 -0.072 0.000 2.368 321 S HA 0.087 4.557 4.470 0.000 0.000 0.224 321 S C 0.827 175.459 174.600 0.054 0.000 1.029 321 S CA 1.233 59.492 58.200 0.098 0.000 0.988 321 S CB -0.322 63.026 63.200 0.248 0.000 0.838 321 S HN 0.667 nan 8.310 nan 0.000 0.462 322 G N -1.497 107.281 108.800 -0.036 0.000 3.088 322 G HA2 0.423 4.383 3.960 0.000 0.000 0.620 322 G HA3 0.423 4.383 3.960 0.000 0.000 0.620 322 G C -0.352 174.479 174.900 -0.115 0.000 1.375 322 G CA -0.460 44.596 45.100 -0.073 0.000 1.016 322 G HN 0.994 nan 8.290 nan 0.000 0.590 323 G N 0.524 109.234 108.800 -0.151 0.000 2.702 323 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 323 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 323 G C -0.117 174.693 174.900 -0.150 0.000 1.463 323 G CA 0.152 45.151 45.100 -0.167 0.000 0.890 323 G HN 0.338 nan 8.290 nan 0.000 0.534 324 D N -0.327 119.984 120.400 -0.147 0.000 2.240 324 D HA 0.080 4.720 4.640 0.000 0.000 0.206 324 D C 0.417 176.729 176.300 0.020 0.000 0.963 324 D CA 1.122 55.068 54.000 -0.090 0.000 0.863 324 D CB 0.279 41.009 40.800 -0.117 0.000 0.973 324 D HN 0.575 nan 8.370 nan 0.000 0.501 325 H N -0.936 118.004 119.070 -0.216 0.000 2.747 325 H HA 0.555 5.111 4.556 0.000 0.000 0.371 325 H C -1.139 173.985 175.328 -0.340 0.000 1.161 325 H CA -1.094 54.801 56.048 -0.256 0.000 1.167 325 H CB 2.681 32.275 29.762 -0.280 0.000 1.732 325 H HN -0.137 nan 8.280 nan 0.000 0.544 326 L N 1.762 122.904 121.223 -0.135 0.000 2.493 326 L HA 0.217 4.557 4.340 0.000 0.000 0.265 326 L C -0.862 175.972 176.870 -0.060 0.000 0.954 326 L CA -0.383 54.370 54.840 -0.144 0.000 0.844 326 L CB 1.556 43.535 42.059 -0.132 0.000 1.302 326 L HN 0.719 nan 8.230 nan 0.000 0.405 327 H N 2.724 121.661 119.070 -0.221 0.000 2.964 327 H HA 0.141 4.697 4.556 0.000 0.000 0.328 327 H C 0.359 175.590 175.328 -0.161 0.000 1.030 327 H CA 0.822 56.744 56.048 -0.210 0.000 1.445 327 H CB 0.952 30.517 29.762 -0.329 0.000 1.449 327 H HN 0.778 nan 8.280 nan 0.000 0.581 328 S N 1.922 117.621 115.700 -0.002 0.000 2.526 328 S HA 0.289 4.759 4.470 0.000 0.000 0.220 328 S C 1.043 175.730 174.600 0.146 0.000 1.017 328 S CA 0.078 58.371 58.200 0.156 0.000 0.930 328 S CB 1.092 64.499 63.200 0.346 0.000 0.856 328 S HN 1.072 nan 8.310 nan 0.000 0.497 329 G N 1.092 109.902 108.800 0.016 0.000 2.712 329 G HA2 -0.056 3.904 3.960 0.000 0.000 0.683 329 G HA3 -0.056 3.904 3.960 0.000 0.000 0.683 329 G C 0.236 175.223 174.900 0.145 0.000 1.320 329 G CA 0.205 45.335 45.100 0.049 0.000 0.847 329 G HN 1.010 nan 8.290 nan 0.000 0.553 330 T N -3.140 111.463 114.554 0.081 0.000 2.958 330 T HA 0.656 5.006 4.350 0.000 0.000 0.256 330 T C 2.059 176.801 174.700 0.070 0.000 0.983 330 T CA 1.861 64.017 62.100 0.093 0.000 0.924 330 T CB 0.371 69.190 68.868 -0.081 0.000 1.136 330 T HN 2.781 nan 8.240 nan 0.000 0.506 331 A N 1.209 124.050 122.820 0.034 0.000 2.070 331 A HA -0.283 4.037 4.320 0.000 0.000 0.231 331 A C 1.805 179.389 177.584 0.001 0.000 0.501 331 A CA 2.568 54.613 52.037 0.013 0.000 1.119 331 A CB -2.308 16.692 19.000 -0.001 0.000 1.430 331 A HN 1.517 nan 8.150 nan 0.000 0.706 332 V N -1.977 117.903 119.914 -0.058 0.000 3.660 332 V HA 0.620 4.740 4.120 0.000 0.000 0.276 332 V C 1.420 177.413 176.094 -0.169 0.000 1.317 332 V CA 1.114 63.355 62.300 -0.100 0.000 1.097 332 V CB -0.608 31.109 31.823 -0.176 0.000 0.863 332 V HN 1.646 nan 8.190 nan 0.000 0.438 333 G N 1.425 110.090 108.800 -0.226 0.000 2.531 333 G HA2 0.265 4.225 3.960 0.000 0.000 0.253 333 G HA3 0.265 4.225 3.960 0.000 0.000 0.253 333 G C 0.737 175.351 174.900 -0.478 0.000 1.439 333 G CA 0.076 44.978 45.100 -0.330 0.000 1.056 333 G HN 0.505 nan 8.290 nan 0.000 0.555 334 K N -1.222 118.671 120.400 -0.844 0.000 2.418 334 K HA 0.183 4.503 4.320 0.000 0.000 0.195 334 K C 0.138 176.535 176.600 -0.339 0.000 1.035 334 K CA 0.265 56.004 56.287 -0.913 0.000 1.003 334 K CB -0.172 31.766 32.500 -0.936 0.000 0.793 334 K HN 0.170 nan 8.250 nan 0.000 0.494 335 L N 1.850 122.934 121.223 -0.232 0.000 2.331 335 L HA 0.305 4.645 4.340 0.000 0.000 0.275 335 L C -0.085 176.747 176.870 -0.063 0.000 1.022 335 L CA -0.914 53.850 54.840 -0.127 0.000 0.812 335 L CB 1.831 43.831 42.059 -0.099 0.000 1.257 335 L HN 0.097 nan 8.230 nan 0.000 0.435 336 E N 1.028 121.208 120.200 -0.034 0.000 2.392 336 E HA 0.470 4.820 4.350 0.000 0.000 0.264 336 E C -0.260 176.365 176.600 0.042 0.000 1.024 336 E CA 0.071 56.478 56.400 0.013 0.000 0.903 336 E CB 0.718 30.425 29.700 0.011 0.000 0.963 336 E HN 0.758 nan 8.360 nan 0.000 0.432 337 G N 4.246 113.083 108.800 0.062 0.000 2.110 337 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 337 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 337 G C -0.826 174.106 174.900 0.053 0.000 2.460 337 G CA -0.772 44.382 45.100 0.090 0.000 0.838 337 G HN 0.498 nan 8.290 nan 0.000 0.534 338 E N 2.094 122.318 120.200 0.040 0.000 2.418 338 E HA 0.107 4.457 4.350 0.000 0.000 0.261 338 E C 1.564 178.141 176.600 -0.037 0.000 1.070 338 E CA -0.497 55.910 56.400 0.011 0.000 0.931 338 E CB 0.812 30.522 29.700 0.018 0.000 0.954 338 E HN 0.560 nan 8.360 nan 0.000 0.439 339 R N 2.471 122.946 120.500 -0.042 0.000 2.094 339 R HA -0.202 4.138 4.340 0.000 0.000 0.239 339 R C 1.531 177.757 176.300 -0.123 0.000 1.137 339 R CA 1.865 57.916 56.100 -0.081 0.000 0.943 339 R CB 0.013 30.276 30.300 -0.061 0.000 0.850 339 R HN 0.488 nan 8.270 nan 0.000 0.433 340 E N -0.009 120.129 120.200 -0.102 0.000 2.106 340 E HA -0.110 4.240 4.350 0.000 0.000 0.192 340 E C 2.092 178.582 176.600 -0.183 0.000 0.984 340 E CA 1.091 57.420 56.400 -0.119 0.000 0.806 340 E CB -0.172 29.479 29.700 -0.083 0.000 0.750 340 E HN 0.243 nan 8.360 nan 0.000 0.458 341 V N 1.138 120.926 119.914 -0.210 0.000 2.358 341 V HA -0.208 3.912 4.120 0.000 0.000 0.246 341 V C 2.330 177.962 176.094 -0.770 0.000 1.047 341 V CA 2.009 64.072 62.300 -0.395 0.000 1.035 341 V CB -0.974 30.717 31.823 -0.219 0.000 0.658 341 V HN 0.245 nan 8.190 nan 0.000 0.452 342 T N 0.693 114.981 114.554 -0.443 0.000 2.684 342 T HA -0.190 4.160 4.350 0.000 0.000 0.267 342 T C 1.919 176.483 174.700 -0.226 0.000 1.036 342 T CA 1.695 63.637 62.100 -0.263 0.000 1.148 342 T CB -0.368 68.449 68.868 -0.085 0.000 0.863 342 T HN 0.289 nan 8.240 nan 0.000 0.436 343 L N 1.407 122.485 121.223 -0.243 0.000 2.083 343 L HA -0.145 4.195 4.340 0.000 0.000 0.209 343 L C 2.931 179.739 176.870 -0.104 0.000 1.083 343 L CA 1.513 56.246 54.840 -0.179 0.000 0.752 343 L CB -0.669 41.292 42.059 -0.163 0.000 0.899 343 L HN 0.409 nan 8.230 nan 0.000 0.433 344 S N -0.245 115.353 115.700 -0.170 0.000 2.382 344 S HA -0.180 4.290 4.470 0.000 0.000 0.228 344 S C 1.954 176.615 174.600 0.102 0.000 1.027 344 S CA 0.944 59.101 58.200 -0.072 0.000 0.991 344 S CB -0.904 62.222 63.200 -0.123 0.000 0.823 344 S HN 0.402 nan 8.310 nan 0.000 0.469 345 F N 1.474 121.506 119.950 0.137 0.000 2.102 345 F HA -0.072 4.455 4.527 0.000 0.000 0.298 345 F C 2.723 178.596 175.800 0.121 0.000 1.105 345 F CA 0.769 58.870 58.000 0.169 0.000 1.239 345 F CB -0.604 38.565 39.000 0.282 0.000 0.991 345 F HN 0.105 nan 8.300 nan 0.000 0.474 346 V N 0.418 120.500 119.914 0.280 0.000 2.255 346 V HA -0.322 3.798 4.120 0.000 0.000 0.247 346 V C 1.839 178.010 176.094 0.129 0.000 1.051 346 V CA 2.184 64.597 62.300 0.188 0.000 1.018 346 V CB -0.543 31.347 31.823 0.111 0.000 0.641 346 V HN 0.271 nan 8.190 nan 0.000 0.445 347 D N -0.099 120.366 120.400 0.108 0.000 2.117 347 D HA -0.108 4.532 4.640 0.000 0.000 0.197 347 D C 2.114 178.500 176.300 0.143 0.000 0.987 347 D CA 1.127 55.189 54.000 0.103 0.000 0.829 347 D CB -0.297 40.553 40.800 0.084 0.000 0.961 347 D HN 0.338 nan 8.370 nan 0.000 0.460 348 L N 0.529 121.867 121.223 0.191 0.000 2.131 348 L HA -0.098 4.242 4.340 0.000 0.000 0.210 348 L C 2.493 179.439 176.870 0.127 0.000 1.092 348 L CA 0.900 55.905 54.840 0.276 0.000 0.759 348 L CB -0.366 41.880 42.059 0.311 0.000 0.903 348 L HN 0.136 nan 8.230 nan 0.000 0.435 349 M N -2.023 117.594 119.600 0.028 0.000 2.435 349 M HA -0.001 4.479 4.480 0.000 0.000 0.265 349 M C 2.057 178.236 176.300 -0.202 0.000 1.104 349 M CA 1.252 56.463 55.300 -0.149 0.000 1.140 349 M CB -0.031 32.524 32.600 -0.076 0.000 1.372 349 M HN -0.025 nan 8.290 nan 0.000 0.456 350 R N 0.687 121.140 120.500 -0.078 0.000 2.146 350 R HA 0.189 4.529 4.340 0.000 0.000 0.206 350 R C -0.112 176.159 176.300 -0.049 0.000 1.049 350 R CA 0.292 56.358 56.100 -0.056 0.000 1.029 350 R CB 0.151 30.462 30.300 0.019 0.000 0.949 350 R HN 0.389 nan 8.270 nan 0.000 0.471 351 D N 0.202 120.608 120.400 0.010 0.000 2.387 351 D HA 0.003 4.643 4.640 0.000 0.000 0.251 351 D C 0.293 176.688 176.300 0.158 0.000 1.141 351 D CA -0.048 54.008 54.000 0.093 0.000 0.987 351 D CB 1.073 41.962 40.800 0.148 0.000 1.116 351 D HN -0.103 nan 8.370 nan 0.000 0.491 352 D N -1.272 119.259 120.400 0.219 0.000 2.305 352 D HA -0.061 4.579 4.640 0.000 0.000 0.206 352 D C -0.737 175.833 176.300 0.450 0.000 0.974 352 D CA 0.468 54.656 54.000 0.313 0.000 0.871 352 D CB 0.259 41.193 40.800 0.223 0.000 0.947 352 D HN 0.304 nan 8.370 nan 0.000 0.516 353 Y N -0.320 120.112 120.300 0.220 0.000 2.358 353 Y HA 0.421 4.971 4.550 0.000 0.000 0.324 353 Y C -1.718 174.263 175.900 0.135 0.000 1.123 353 Y CA -0.959 57.230 58.100 0.148 0.000 1.067 353 Y CB 1.557 40.069 38.460 0.088 0.000 1.230 353 Y HN -0.335 nan 8.280 nan 0.000 0.429 354 V N 5.800 125.653 119.914 -0.102 0.000 2.443 354 V HA 0.332 4.452 4.120 0.000 0.000 0.293 354 V C -0.407 175.599 176.094 -0.146 0.000 1.021 354 V CA -0.994 61.297 62.300 -0.014 0.000 0.848 354 V CB 1.520 33.383 31.823 0.068 0.000 0.998 354 V HN 0.708 nan 8.190 nan 0.000 0.424 355 E N 2.804 122.995 120.200 -0.014 0.000 2.354 355 E HA 0.159 4.509 4.350 0.000 0.000 0.269 355 E C 0.049 176.642 176.600 -0.012 0.000 1.036 355 E CA -0.507 55.891 56.400 -0.003 0.000 0.876 355 E CB 1.242 31.004 29.700 0.103 0.000 1.009 355 E HN 0.522 nan 8.360 nan 0.000 0.416 356 K N 2.430 122.822 120.400 -0.012 0.000 2.504 356 K HA -0.150 4.170 4.320 0.000 0.000 0.278 356 K C -0.652 175.926 176.600 -0.037 0.000 1.025 356 K CA 0.832 57.108 56.287 -0.018 0.000 1.093 356 K CB 0.276 32.774 32.500 -0.003 0.000 0.873 356 K HN 0.335 nan 8.250 nan 0.000 0.483 357 D N 4.326 124.683 120.400 -0.072 0.000 2.319 357 D HA 0.131 4.771 4.640 0.000 0.000 0.237 357 D C 0.422 176.631 176.300 -0.153 0.000 1.353 357 D CA -0.463 53.485 54.000 -0.087 0.000 0.992 357 D CB 0.655 41.422 40.800 -0.055 0.000 1.368 357 D HN 0.492 nan 8.370 nan 0.000 0.564 358 R N 0.812 121.194 120.500 -0.197 0.000 2.127 358 R HA -0.104 4.236 4.340 0.000 0.000 0.238 358 R C 1.907 178.071 176.300 -0.227 0.000 1.134 358 R CA 1.279 57.199 56.100 -0.299 0.000 0.975 358 R CB -0.826 29.311 30.300 -0.272 0.000 0.865 358 R HN 0.492 nan 8.270 nan 0.000 0.447 359 S N 0.586 116.199 115.700 -0.144 0.000 2.442 359 S HA -0.089 4.381 4.470 0.000 0.000 0.236 359 S C 1.660 176.200 174.600 -0.101 0.000 1.007 359 S CA 0.756 58.892 58.200 -0.105 0.000 0.965 359 S CB -0.080 63.076 63.200 -0.073 0.000 0.773 359 S HN 0.329 nan 8.310 nan 0.000 0.504 360 R N 0.322 120.755 120.500 -0.112 0.000 2.362 360 R HA 0.333 4.673 4.340 0.000 0.000 0.227 360 R C 1.408 177.639 176.300 -0.115 0.000 0.905 360 R CA 0.350 56.390 56.100 -0.100 0.000 1.067 360 R CB 0.081 30.334 30.300 -0.079 0.000 1.078 360 R HN 0.526 nan 8.270 nan 0.000 0.516 361 G N 1.810 110.510 108.800 -0.167 0.000 2.143 361 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 361 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 361 G C 0.104 174.946 174.900 -0.098 0.000 0.991 361 G CA -0.165 44.831 45.100 -0.172 0.000 0.689 361 G HN 0.267 nan 8.290 nan 0.000 0.522 362 I N 0.833 121.326 120.570 -0.128 0.000 2.287 362 I HA 0.322 4.492 4.170 0.000 0.000 0.290 362 I C 1.250 177.297 176.117 -0.115 0.000 1.069 362 I CA -0.900 60.381 61.300 -0.031 0.000 1.237 362 I CB 0.449 38.442 38.000 -0.013 0.000 1.418 362 I HN 0.069 nan 8.210 nan 0.000 0.481 363 Y N 5.216 125.378 120.300 -0.230 0.000 2.475 363 Y HA 0.150 4.700 4.550 0.000 0.000 0.289 363 Y C 0.238 175.784 175.900 -0.590 0.000 1.121 363 Y CA 0.566 58.391 58.100 -0.459 0.000 1.257 363 Y CB 0.026 38.047 38.460 -0.731 0.000 1.026 363 Y HN 0.306 nan 8.280 nan 0.000 0.555 364 F N -1.793 118.250 119.950 0.155 0.000 2.588 364 F HA 0.369 4.896 4.527 0.000 0.000 0.310 364 F C 0.188 175.965 175.800 -0.038 0.000 1.082 364 F CA -1.867 56.170 58.000 0.061 0.000 0.929 364 F CB 0.929 39.958 39.000 0.048 0.000 1.254 364 F HN -0.499 nan 8.300 nan 0.000 0.455 365 T N 1.864 116.486 114.554 0.113 0.000 2.853 365 T HA 0.190 4.541 4.350 0.000 0.000 0.298 365 T C -0.348 174.233 174.700 -0.199 0.000 0.978 365 T CA 0.086 62.127 62.100 -0.099 0.000 1.152 365 T CB 0.406 69.197 68.868 -0.127 0.000 0.914 365 T HN 0.403 nan 8.240 nan 0.000 0.539 366 Q N 2.876 122.474 119.800 -0.337 0.000 2.341 366 Q HA 0.323 4.663 4.340 0.000 0.000 0.268 366 Q C -1.326 174.314 176.000 -0.600 0.000 1.013 366 Q CA -0.651 54.879 55.803 -0.454 0.000 0.798 366 Q CB 1.128 29.628 28.738 -0.397 0.000 1.253 366 Q HN 0.505 nan 8.270 nan 0.000 0.457 367 D N 3.852 123.938 120.400 -0.523 0.000 2.349 367 D HA 0.262 4.902 4.640 0.000 0.000 0.232 367 D C -1.076 175.075 176.300 -0.248 0.000 1.071 367 D CA -0.242 53.610 54.000 -0.246 0.000 0.832 367 D CB 0.436 41.225 40.800 -0.017 0.000 1.086 367 D HN 0.461 nan 8.370 nan 0.000 0.504 371 M N 4.116 123.796 119.600 0.132 0.000 2.260 371 M HA 0.247 4.727 4.480 0.000 0.000 0.348 371 M C -2.700 173.580 176.300 -0.033 0.000 1.342 371 M CA -0.917 54.421 55.300 0.063 0.000 1.040 371 M CB -0.305 32.369 32.600 0.122 0.000 1.810 371 M HN -0.141 nan 8.290 nan 0.000 0.453 372 P HA 0.179 nan 4.420 nan 0.000 0.268 372 P C -0.425 176.779 177.300 -0.159 0.000 1.208 372 P CA -0.035 63.021 63.100 -0.075 0.000 0.777 372 P CB 0.285 31.951 31.700 -0.056 0.000 0.875 373 G N 0.988 109.713 108.800 -0.125 0.000 2.467 373 G HA2 0.419 4.379 3.960 0.000 0.000 0.257 373 G HA3 0.419 4.379 3.960 0.000 0.000 0.257 373 G C -0.713 174.110 174.900 -0.128 0.000 1.227 373 G CA -0.368 44.634 45.100 -0.163 0.000 0.835 373 G HN 0.355 nan 8.290 nan 0.000 0.556 374 V N 3.297 123.116 119.914 -0.159 0.000 2.427 374 V HA 0.292 4.412 4.120 0.000 0.000 0.286 374 V C 0.580 176.643 176.094 -0.053 0.000 1.034 374 V CA -0.653 61.580 62.300 -0.111 0.000 0.893 374 V CB 1.605 33.326 31.823 -0.170 0.000 0.982 374 V HN 0.839 nan 8.190 nan 0.000 0.452 375 M N 8.759 128.355 119.600 -0.007 0.000 2.251 375 M HA 0.273 4.753 4.480 0.000 0.000 0.346 375 M C -2.283 173.963 176.300 -0.089 0.000 1.499 375 M CA -1.326 53.950 55.300 -0.040 0.000 1.128 375 M CB 1.028 33.582 32.600 -0.076 0.000 1.809 375 M HN 0.385 nan 8.290 nan 0.000 0.464 376 P HA 0.135 nan 4.420 nan 0.000 0.275 376 P C -1.276 175.890 177.300 -0.224 0.000 1.227 376 P CA -0.271 62.803 63.100 -0.042 0.000 0.781 376 P CB 0.847 32.641 31.700 0.157 0.000 0.906 377 V N 2.614 122.361 119.914 -0.278 0.000 2.378 377 V HA 0.518 4.638 4.120 0.000 0.000 0.288 377 V C 0.381 176.179 176.094 -0.492 0.000 1.016 377 V CA -0.829 61.205 62.300 -0.445 0.000 0.840 377 V CB 1.299 32.810 31.823 -0.520 0.000 0.994 377 V HN 0.688 nan 8.190 nan 0.000 0.431 378 A N 3.807 126.272 122.820 -0.591 0.000 2.252 378 A HA 0.825 5.145 4.320 0.000 0.000 0.309 378 A C 0.012 177.334 177.584 -0.437 0.000 1.285 378 A CA -0.239 51.495 52.037 -0.505 0.000 0.900 378 A CB 1.011 19.571 19.000 -0.733 0.000 1.157 378 A HN 0.820 nan 8.150 nan 0.000 0.536 379 S N 1.487 116.999 115.700 -0.313 0.000 2.533 379 S HA 0.751 5.221 4.470 0.000 0.000 0.271 379 S C -0.516 173.976 174.600 -0.179 0.000 1.143 379 S CA 0.370 58.411 58.200 -0.265 0.000 0.891 379 S CB 1.380 64.486 63.200 -0.157 0.000 1.105 379 S HN 2.558 nan 8.310 nan 0.000 0.468 380 G N 1.707 110.388 108.800 -0.198 0.000 2.949 380 G HA2 0.444 4.404 3.960 0.000 0.000 0.658 380 G HA3 0.444 4.404 3.960 0.000 0.000 0.658 380 G C 0.826 175.569 174.900 -0.263 0.000 1.194 380 G CA 0.278 45.273 45.100 -0.176 0.000 1.204 380 G HN 2.099 nan 8.290 nan 0.000 0.524 381 G N 0.348 109.016 108.800 -0.220 0.000 2.198 381 G HA2 -0.045 3.915 3.960 0.000 0.000 0.260 381 G HA3 -0.045 3.915 3.960 0.000 0.000 0.260 381 G C 0.651 175.530 174.900 -0.035 0.000 1.025 381 G CA 1.050 46.018 45.100 -0.220 0.000 0.769 381 G HN 2.283 nan 8.290 nan 0.000 0.507 382 I N -1.991 118.535 120.570 -0.073 0.000 2.566 382 I HA 0.938 5.108 4.170 0.000 0.000 0.303 382 I C 0.291 176.620 176.117 0.353 0.000 0.983 382 I CA -1.210 60.137 61.300 0.077 0.000 1.235 382 I CB 1.456 39.347 38.000 -0.181 0.000 1.386 382 I HN 0.355 nan 8.210 nan 0.000 0.494 383 H N 1.487 120.925 119.070 0.612 0.000 2.947 383 H HA 0.441 4.997 4.556 0.000 0.000 0.290 383 H C 0.602 176.052 175.328 0.204 0.000 1.430 383 H CA -0.426 55.761 56.048 0.233 0.000 1.189 383 H CB 0.561 30.186 29.762 -0.228 0.000 1.875 383 H HN 0.341 nan 8.280 nan 0.000 0.568 384 V N -2.890 117.164 119.914 0.232 0.000 2.453 384 V HA -0.238 3.882 4.120 0.000 0.000 0.252 384 V C 1.372 177.464 176.094 -0.003 0.000 1.068 384 V CA 1.826 64.114 62.300 -0.020 0.000 1.070 384 V CB -1.259 30.463 31.823 -0.167 0.000 0.664 384 V HN 0.775 nan 8.190 nan 0.000 0.461 385 W N -0.185 121.241 121.300 0.209 0.000 2.465 385 W HA 0.014 4.674 4.660 0.000 0.000 0.268 385 W C 2.612 179.107 176.519 -0.040 0.000 1.242 385 W CA 1.162 58.544 57.345 0.062 0.000 1.248 385 W CB -0.419 29.108 29.460 0.111 0.000 1.118 385 W HN 0.361 nan 8.180 nan 0.000 0.587 386 H N -0.814 118.380 119.070 0.206 0.000 2.551 386 H HA 0.015 4.571 4.556 0.000 0.000 0.266 386 H C 1.859 177.283 175.328 0.160 0.000 0.977 386 H CA 0.932 57.059 56.048 0.132 0.000 1.163 386 H CB -0.399 29.386 29.762 0.040 0.000 1.381 386 H HN 0.181 nan 8.280 nan 0.000 0.581 387 M N 1.657 121.407 119.600 0.249 0.000 2.082 387 M HA -0.079 4.401 4.480 0.000 0.000 0.258 387 M C -0.948 175.452 176.300 0.166 0.000 1.069 387 M CA 1.646 57.063 55.300 0.195 0.000 1.102 387 M CB -0.841 31.810 32.600 0.085 0.000 1.336 387 M HN 0.067 nan 8.290 nan 0.000 0.404 388 P HA -0.031 nan 4.420 nan 0.000 0.217 388 P C 1.105 178.486 177.300 0.135 0.000 1.150 388 P CA 2.068 65.243 63.100 0.125 0.000 0.832 388 P CB -0.367 31.405 31.700 0.119 0.000 0.787 389 A N -0.572 122.345 122.820 0.161 0.000 1.933 389 A HA -0.148 4.172 4.320 0.000 0.000 0.218 389 A C 2.213 179.891 177.584 0.157 0.000 1.175 389 A CA 1.403 53.525 52.037 0.142 0.000 0.628 389 A CB -1.649 17.444 19.000 0.156 0.000 0.814 389 A HN 0.108 nan 8.150 nan 0.000 0.444 390 L N -0.656 120.696 121.223 0.215 0.000 2.027 390 L HA -0.144 4.196 4.340 0.000 0.000 0.206 390 L C 2.509 179.573 176.870 0.324 0.000 1.074 390 L CA 1.087 56.117 54.840 0.317 0.000 0.745 390 L CB -0.641 41.580 42.059 0.270 0.000 0.898 390 L HN 0.225 nan 8.230 nan 0.000 0.433 391 V N -0.258 119.782 119.914 0.211 0.000 2.392 391 V HA -0.288 3.832 4.120 0.000 0.000 0.249 391 V C 2.544 178.718 176.094 0.133 0.000 1.059 391 V CA 1.860 64.260 62.300 0.166 0.000 1.051 391 V CB -0.539 31.354 31.823 0.116 0.000 0.658 391 V HN 0.495 nan 8.190 nan 0.000 0.455 392 E N 0.032 120.294 120.200 0.103 0.000 2.072 392 E HA -0.186 4.164 4.350 0.000 0.000 0.191 392 E C 2.207 178.813 176.600 0.011 0.000 0.985 392 E CA 1.488 57.921 56.400 0.055 0.000 0.801 392 E CB -0.058 29.670 29.700 0.046 0.000 0.750 392 E HN 0.619 nan 8.360 nan 0.000 0.452 393 I N -0.342 120.215 120.570 -0.022 0.000 2.233 393 I HA -0.230 3.940 4.170 0.000 0.000 0.243 393 I C 1.907 177.845 176.117 -0.299 0.000 1.093 393 I CA 1.075 62.238 61.300 -0.228 0.000 1.380 393 I CB -0.186 37.555 38.000 -0.432 0.000 1.067 393 I HN 0.051 nan 8.210 nan 0.000 0.413 394 F N 0.433 120.396 119.950 0.020 0.000 2.530 394 F HA 0.301 4.828 4.527 0.000 0.000 0.292 394 F C 1.707 177.521 175.800 0.022 0.000 1.109 394 F CA 0.608 58.619 58.000 0.018 0.000 1.450 394 F CB -0.636 38.369 39.000 0.010 0.000 1.114 394 F HN 0.156 nan 8.300 nan 0.000 0.560 395 G N 0.823 109.733 108.800 0.183 0.000 2.601 395 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 395 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 395 G C 0.348 175.330 174.900 0.136 0.000 1.289 395 G CA 0.295 45.472 45.100 0.128 0.000 0.920 395 G HN 0.193 nan 8.290 nan 0.000 0.571 396 D N 0.565 121.024 120.400 0.099 0.000 2.234 396 D HA 0.075 4.715 4.640 0.000 0.000 0.205 396 D C 0.891 177.236 176.300 0.075 0.000 0.962 396 D CA 1.158 55.208 54.000 0.083 0.000 0.855 396 D CB -0.114 40.732 40.800 0.076 0.000 0.951 396 D HN 0.361 nan 8.370 nan 0.000 0.500 397 D N 0.803 121.255 120.400 0.087 0.000 2.619 397 D HA 0.478 5.118 4.640 0.000 0.000 0.224 397 D C -0.361 175.971 176.300 0.055 0.000 1.133 397 D CA 0.097 54.137 54.000 0.068 0.000 1.017 397 D CB 0.149 40.992 40.800 0.072 0.000 1.077 397 D HN 0.024 nan 8.370 nan 0.000 0.503 398 A N 0.201 123.019 122.820 -0.002 0.000 2.608 398 A HA 0.574 4.894 4.320 0.000 0.000 0.292 398 A C -1.032 176.454 177.584 -0.163 0.000 1.066 398 A CA -0.709 51.258 52.037 -0.117 0.000 0.676 398 A CB 1.117 20.000 19.000 -0.195 0.000 1.277 398 A HN 0.359 nan 8.150 nan 0.000 0.413 399 C N 1.128 120.270 119.300 -0.264 0.000 2.329 399 C HA 0.696 5.156 4.460 0.000 0.000 0.329 399 C C -0.172 174.649 174.990 -0.282 0.000 1.275 399 C CA -0.487 58.415 59.018 -0.194 0.000 1.726 399 C CB -0.243 27.384 27.740 -0.190 0.000 2.291 399 C HN 0.630 nan 8.230 nan 0.000 0.514 400 L N 3.592 124.709 121.223 -0.177 0.000 2.287 400 L HA 0.486 4.826 4.340 0.000 0.000 0.287 400 L C -0.156 176.558 176.870 -0.261 0.000 1.022 400 L CA -0.154 54.525 54.840 -0.269 0.000 0.814 400 L CB 0.680 42.701 42.059 -0.063 0.000 1.217 400 L HN 0.660 nan 8.230 nan 0.000 0.420 401 Q N 3.561 123.063 119.800 -0.497 0.000 2.293 401 Q HA 0.533 4.873 4.340 0.000 0.000 0.261 401 Q C -1.462 174.156 176.000 -0.637 0.000 0.960 401 Q CA -0.426 55.161 55.803 -0.359 0.000 0.882 401 Q CB 2.351 30.961 28.738 -0.215 0.000 1.275 401 Q HN 0.425 nan 8.270 nan 0.000 0.445 402 F N 0.968 120.889 119.950 -0.048 0.000 2.532 402 F HA 0.350 4.877 4.527 0.000 0.000 0.365 402 F C 0.879 176.658 175.800 -0.035 0.000 1.112 402 F CA -0.692 57.280 58.000 -0.047 0.000 1.082 402 F CB 1.253 40.231 39.000 -0.036 0.000 1.319 402 F HN 0.737 nan 8.300 nan 0.000 0.457 403 G N 1.534 110.372 108.800 0.063 0.000 2.658 403 G HA2 0.063 4.023 3.960 0.000 0.000 0.217 403 G HA3 0.063 4.023 3.960 0.000 0.000 0.217 403 G C 1.772 176.719 174.900 0.077 0.000 1.319 403 G CA 0.587 45.718 45.100 0.053 0.000 0.885 403 G HN 0.733 nan 8.290 nan 0.000 0.553 404 G N 0.684 109.520 108.800 0.060 0.000 2.475 404 G HA2 0.025 3.985 3.960 0.000 0.000 0.220 404 G HA3 0.025 3.985 3.960 0.000 0.000 0.220 404 G C 1.669 176.609 174.900 0.067 0.000 1.125 404 G CA 1.395 46.546 45.100 0.085 0.000 0.755 404 G HN 0.726 nan 8.290 nan 0.000 0.565 405 G N -0.877 107.905 108.800 -0.031 0.000 2.708 405 G HA2 0.152 4.112 3.960 0.000 0.000 0.210 405 G HA3 0.152 4.112 3.960 0.000 0.000 0.210 405 G C 1.415 176.399 174.900 0.140 0.000 1.141 405 G CA 1.555 46.543 45.100 -0.187 0.000 0.788 405 G HN 0.424 nan 8.290 nan 0.000 0.531 406 T N 0.105 114.781 114.554 0.204 0.000 3.138 406 T HA 0.097 4.447 4.350 0.000 0.000 0.245 406 T C 1.962 176.790 174.700 0.214 0.000 0.982 406 T CA -0.140 62.078 62.100 0.196 0.000 1.134 406 T CB -0.030 68.905 68.868 0.112 0.000 1.032 406 T HN 0.057 nan 8.240 nan 0.000 0.442 407 L N 1.579 122.903 121.223 0.167 0.000 2.551 407 L HA 0.261 4.601 4.340 0.000 0.000 0.228 407 L C 2.204 179.194 176.870 0.199 0.000 1.153 407 L CA 0.844 55.769 54.840 0.141 0.000 0.851 407 L CB -0.212 41.895 42.059 0.081 0.000 0.959 407 L HN 0.370 nan 8.230 nan 0.000 0.451 408 G N -3.100 105.893 108.800 0.322 0.000 3.126 408 G HA2 -0.065 3.895 3.960 0.000 0.000 0.224 408 G HA3 -0.065 3.895 3.960 0.000 0.000 0.224 408 G C 0.505 175.604 174.900 0.331 0.000 1.142 408 G CA -0.311 45.023 45.100 0.390 0.000 0.759 408 G HN 0.261 nan 8.290 nan 0.000 0.550 409 H N 2.117 121.327 119.070 0.233 0.000 2.928 409 H HA 0.059 4.615 4.556 0.000 0.000 0.338 409 H C -1.063 174.218 175.328 -0.078 0.000 1.047 409 H CA -0.943 55.089 56.048 -0.026 0.000 1.435 409 H CB 1.971 31.738 29.762 0.009 0.000 1.428 409 H HN 0.033 nan 8.280 nan 0.000 0.590 410 P HA -0.127 nan 4.420 nan 0.000 0.222 410 P C 0.686 178.202 177.300 0.360 0.000 1.147 410 P CA 1.037 64.114 63.100 -0.039 0.000 0.790 410 P CB 0.099 31.673 31.700 -0.211 0.000 0.780 411 W N 0.361 121.845 121.300 0.308 0.000 3.220 411 W HA 0.498 5.158 4.660 0.000 0.000 0.328 411 W C 1.110 177.670 176.519 0.067 0.000 1.205 411 W CA 0.447 57.889 57.345 0.162 0.000 1.773 411 W CB -0.632 28.913 29.460 0.141 0.000 1.086 411 W HN 0.051 nan 8.180 nan 0.000 0.622 412 G N 0.852 109.824 108.800 0.286 0.000 2.498 412 G HA2 -0.276 3.684 3.960 0.000 0.000 0.651 412 G HA3 -0.276 3.684 3.960 0.000 0.000 0.651 412 G C 0.592 175.517 174.900 0.041 0.000 1.284 412 G CA -0.202 44.974 45.100 0.127 0.000 0.950 412 G HN -0.047 nan 8.290 nan 0.000 0.511 413 N N -0.046 118.655 118.700 0.002 0.000 2.142 413 N HA 0.043 4.783 4.740 0.000 0.000 0.186 413 N C 2.690 178.143 175.510 -0.095 0.000 1.023 413 N CA 2.452 55.480 53.050 -0.036 0.000 0.852 413 N CB -0.621 37.837 38.487 -0.049 0.000 0.998 413 N HN 1.049 nan 8.380 nan 0.000 0.424 414 A N 1.406 124.156 122.820 -0.116 0.000 1.873 414 A HA -0.013 4.307 4.320 0.000 0.000 0.215 414 A C -0.223 177.272 177.584 -0.149 0.000 1.186 414 A CA 1.221 53.175 52.037 -0.139 0.000 0.616 414 A CB -1.473 17.437 19.000 -0.150 0.000 0.823 414 A HN 0.211 nan 8.150 nan 0.000 0.442 415 P HA -0.071 nan 4.420 nan 0.000 0.217 415 P C 1.703 178.645 177.300 -0.597 0.000 1.150 415 P CA 1.632 64.558 63.100 -0.289 0.000 0.832 415 P CB -0.324 31.278 31.700 -0.163 0.000 0.787 416 G N 0.228 108.670 108.800 -0.596 0.000 2.418 416 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 416 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 416 G C 1.649 176.465 174.900 -0.139 0.000 1.158 416 G CA 0.964 45.877 45.100 -0.312 0.000 0.771 416 G HN 0.318 nan 8.290 nan 0.000 0.545 417 A N 1.181 123.924 122.820 -0.129 0.000 1.873 417 A HA 0.299 4.619 4.320 0.000 0.000 0.215 417 A C 2.832 180.351 177.584 -0.109 0.000 1.186 417 A CA 2.222 54.200 52.037 -0.098 0.000 0.616 417 A CB -0.837 18.111 19.000 -0.088 0.000 0.823 417 A HN 0.795 nan 8.150 nan 0.000 0.442 418 A N -0.060 122.688 122.820 -0.120 0.000 1.902 418 A HA 0.131 4.451 4.320 0.000 0.000 0.217 418 A C 2.505 180.037 177.584 -0.088 0.000 1.181 418 A CA 2.174 54.158 52.037 -0.089 0.000 0.623 418 A CB -1.046 17.907 19.000 -0.079 0.000 0.818 418 A HN 1.065 nan 8.150 nan 0.000 0.443 419 A N 0.391 123.138 122.820 -0.122 0.000 1.865 419 A HA -0.264 4.056 4.320 0.000 0.000 0.217 419 A C 1.912 179.419 177.584 -0.129 0.000 1.191 419 A CA 1.966 53.946 52.037 -0.095 0.000 0.623 419 A CB -0.944 18.036 19.000 -0.032 0.000 0.826 419 A HN 0.712 nan 8.150 nan 0.000 0.444 420 N N -1.266 117.320 118.700 -0.189 0.000 2.120 420 N HA -0.169 4.571 4.740 0.000 0.000 0.188 420 N C 1.975 177.365 175.510 -0.201 0.000 1.024 420 N CA 1.353 54.205 53.050 -0.330 0.000 0.852 420 N CB -0.138 38.047 38.487 -0.502 0.000 1.003 420 N HN 0.440 nan 8.380 nan 0.000 0.424 421 R N 1.155 121.585 120.500 -0.118 0.000 2.073 421 R HA -0.020 4.320 4.340 0.000 0.000 0.234 421 R C 1.768 178.049 176.300 -0.031 0.000 1.134 421 R CA 1.071 57.134 56.100 -0.061 0.000 0.952 421 R CB -0.757 29.518 30.300 -0.043 0.000 0.850 421 R HN 0.012 nan 8.270 nan 0.000 0.433 422 V N 0.962 120.869 119.914 -0.012 0.000 2.287 422 V HA -0.243 3.877 4.120 0.000 0.000 0.248 422 V C 2.384 178.477 176.094 -0.001 0.000 1.053 422 V CA 2.021 64.346 62.300 0.042 0.000 1.027 422 V CB -1.072 30.824 31.823 0.122 0.000 0.646 422 V HN 0.557 nan 8.190 nan 0.000 0.447 423 A N -0.089 122.700 122.820 -0.052 0.000 1.892 423 A HA -0.253 4.067 4.320 0.000 0.000 0.218 423 A C 2.197 179.756 177.584 -0.042 0.000 1.188 423 A CA 2.379 54.371 52.037 -0.074 0.000 0.631 423 A CB -0.704 18.214 19.000 -0.137 0.000 0.822 423 A HN 0.472 nan 8.150 nan 0.000 0.447 424 L N 0.008 121.206 121.223 -0.041 0.000 2.012 424 L HA -0.174 4.166 4.340 0.000 0.000 0.210 424 L C 2.230 179.100 176.870 0.002 0.000 1.073 424 L CA 2.549 57.388 54.840 -0.002 0.000 0.748 424 L CB -0.654 41.409 42.059 0.007 0.000 0.891 424 L HN 0.530 nan 8.230 nan 0.000 0.431 425 E N -0.476 119.718 120.200 -0.009 0.000 2.106 425 E HA -0.181 4.169 4.350 0.000 0.000 0.192 425 E C 2.149 178.732 176.600 -0.027 0.000 0.984 425 E CA 0.999 57.391 56.400 -0.013 0.000 0.806 425 E CB -0.269 29.423 29.700 -0.014 0.000 0.750 425 E HN 0.673 nan 8.360 nan 0.000 0.458 426 A N 0.944 123.744 122.820 -0.035 0.000 1.902 426 A HA -0.195 4.125 4.320 0.000 0.000 0.217 426 A C 2.461 180.029 177.584 -0.027 0.000 1.181 426 A CA 1.222 53.228 52.037 -0.050 0.000 0.623 426 A CB -0.863 18.108 19.000 -0.048 0.000 0.818 426 A HN 0.341 nan 8.150 nan 0.000 0.443 427 C N -1.071 118.225 119.300 -0.006 0.000 2.429 427 C HA -0.072 4.388 4.460 0.000 0.000 0.277 427 C C 3.061 178.062 174.990 0.017 0.000 1.262 427 C CA 1.535 60.562 59.018 0.015 0.000 1.733 427 C CB -1.492 26.270 27.740 0.036 0.000 2.010 427 C HN 0.656 nan 8.230 nan 0.000 0.483 428 T N 0.133 114.697 114.554 0.016 0.000 2.708 428 T HA -0.264 4.086 4.350 0.000 0.000 0.266 428 T C 1.854 176.558 174.700 0.006 0.000 1.037 428 T CA 1.735 63.846 62.100 0.019 0.000 1.146 428 T CB -0.426 68.454 68.868 0.021 0.000 0.865 428 T HN 0.660 nan 8.240 nan 0.000 0.435 429 Q N 0.664 120.457 119.800 -0.011 0.000 2.061 429 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 429 Q C 2.518 178.507 176.000 -0.019 0.000 0.984 429 Q CA 1.652 57.440 55.803 -0.024 0.000 0.846 429 Q CB -0.334 28.374 28.738 -0.051 0.000 0.902 429 Q HN 0.544 nan 8.270 nan 0.000 0.421 430 A N 1.308 124.119 122.820 -0.016 0.000 1.908 430 A HA -0.230 4.090 4.320 0.000 0.000 0.218 430 A C 2.150 179.736 177.584 0.003 0.000 1.181 430 A CA 1.569 53.601 52.037 -0.008 0.000 0.627 430 A CB -0.755 18.244 19.000 -0.003 0.000 0.818 430 A HN 0.408 nan 8.150 nan 0.000 0.445 431 R N 0.136 120.642 120.500 0.011 0.000 2.083 431 R HA -0.161 4.179 4.340 0.000 0.000 0.237 431 R C 1.871 178.179 176.300 0.013 0.000 1.137 431 R CA 1.947 58.057 56.100 0.017 0.000 0.951 431 R CB -0.597 29.719 30.300 0.027 0.000 0.851 431 R HN 0.752 nan 8.270 nan 0.000 0.434 432 N N 0.144 118.849 118.700 0.009 0.000 2.223 432 N HA -0.157 4.583 4.740 0.000 0.000 0.185 432 N C 1.122 176.633 175.510 0.002 0.000 1.016 432 N CA 1.054 54.108 53.050 0.007 0.000 0.863 432 N CB -0.024 38.465 38.487 0.004 0.000 0.983 432 N HN 0.423 nan 8.380 nan 0.000 0.429 433 E N -0.294 119.905 120.200 -0.002 0.000 2.511 433 E HA 0.019 4.369 4.350 0.000 0.000 0.196 433 E C 0.969 177.569 176.600 -0.001 0.000 1.066 433 E CA 0.174 56.571 56.400 -0.005 0.000 0.871 433 E CB 0.254 29.947 29.700 -0.012 0.000 0.863 433 E HN 0.476 nan 8.360 nan 0.000 0.520 434 G N 1.829 110.631 108.800 0.004 0.000 2.179 434 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 434 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 434 G C 0.092 174.997 174.900 0.008 0.000 0.990 434 G CA -0.365 44.738 45.100 0.006 0.000 0.646 434 G HN 0.127 nan 8.290 nan 0.000 0.517 435 R N 0.623 121.128 120.500 0.009 0.000 2.543 435 R HA 0.384 4.724 4.340 0.000 0.000 0.277 435 R C -0.631 175.680 176.300 0.017 0.000 1.074 435 R CA -0.396 55.711 56.100 0.012 0.000 1.076 435 R CB 0.645 30.952 30.300 0.011 0.000 0.993 435 R HN 0.137 nan 8.270 nan 0.000 0.459 436 D N 3.407 123.819 120.400 0.019 0.000 2.365 436 D HA 0.042 4.682 4.640 0.000 0.000 0.237 436 D C 0.939 177.257 176.300 0.030 0.000 1.190 436 D CA -0.062 53.951 54.000 0.022 0.000 0.867 436 D CB 0.786 41.598 40.800 0.019 0.000 1.050 436 D HN 0.451 nan 8.370 nan 0.000 0.491 437 L N 3.033 124.277 121.223 0.035 0.000 2.201 437 L HA -0.121 4.219 4.340 0.000 0.000 0.212 437 L C 2.330 179.231 176.870 0.051 0.000 1.105 437 L CA 0.905 55.773 54.840 0.046 0.000 0.775 437 L CB -0.238 41.853 42.059 0.053 0.000 0.913 437 L HN 0.432 nan 8.230 nan 0.000 0.440 438 A N 0.178 123.022 122.820 0.041 0.000 1.972 438 A HA -0.174 4.146 4.320 0.000 0.000 0.219 438 A C 2.388 179.996 177.584 0.040 0.000 1.169 438 A CA 1.488 53.549 52.037 0.039 0.000 0.635 438 A CB -0.258 18.757 19.000 0.026 0.000 0.810 438 A HN 0.375 nan 8.150 nan 0.000 0.446 439 R N -1.449 119.073 120.500 0.036 0.000 2.195 439 R HA 0.128 4.468 4.340 0.000 0.000 0.197 439 R C 1.114 177.438 176.300 0.041 0.000 0.990 439 R CA 0.814 56.935 56.100 0.034 0.000 1.048 439 R CB 0.144 30.459 30.300 0.025 0.000 0.997 439 R HN 0.523 nan 8.270 nan 0.000 0.502 440 E N -0.074 120.152 120.200 0.042 0.000 2.481 440 E HA 0.094 4.444 4.350 0.000 0.000 0.198 440 E C 1.436 178.072 176.600 0.060 0.000 1.027 440 E CA -0.044 56.383 56.400 0.045 0.000 0.900 440 E CB 0.897 30.617 29.700 0.034 0.000 0.993 440 E HN 0.348 nan 8.360 nan 0.000 0.482 441 G N 1.286 110.129 108.800 0.071 0.000 2.440 441 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 441 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 441 G C 1.506 176.479 174.900 0.121 0.000 1.154 441 G CA 0.854 46.008 45.100 0.091 0.000 0.767 441 G HN 0.392 nan 8.290 nan 0.000 0.552 442 G N 0.757 109.642 108.800 0.141 0.000 2.440 442 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 442 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 442 G C 1.474 176.476 174.900 0.171 0.000 1.154 442 G CA 1.319 46.538 45.100 0.199 0.000 0.767 442 G HN 0.345 nan 8.290 nan 0.000 0.552 443 D N 0.268 120.733 120.400 0.110 0.000 2.117 443 D HA -0.089 4.551 4.640 0.000 0.000 0.197 443 D C 2.781 179.122 176.300 0.067 0.000 0.987 443 D CA 0.752 54.802 54.000 0.084 0.000 0.829 443 D CB -0.429 40.405 40.800 0.057 0.000 0.961 443 D HN 0.216 nan 8.370 nan 0.000 0.460 444 V N 1.637 121.585 119.914 0.057 0.000 2.261 444 V HA -0.218 3.902 4.120 0.000 0.000 0.246 444 V C 2.517 178.619 176.094 0.015 0.000 1.047 444 V CA 1.041 63.358 62.300 0.030 0.000 1.015 444 V CB -0.235 31.604 31.823 0.026 0.000 0.642 444 V HN 0.167 nan 8.190 nan 0.000 0.446 445 I N -0.165 120.415 120.570 0.018 0.000 2.179 445 I HA -0.191 3.979 4.170 0.000 0.000 0.242 445 I C 2.674 178.737 176.117 -0.089 0.000 1.088 445 I CA 1.622 62.872 61.300 -0.083 0.000 1.357 445 I CB -1.205 36.694 38.000 -0.168 0.000 1.051 445 I HN 0.318 nan 8.210 nan 0.000 0.409 446 R N 0.314 120.841 120.500 0.046 0.000 2.096 446 R HA -0.154 4.186 4.340 0.000 0.000 0.240 446 R C 2.477 178.812 176.300 0.057 0.000 1.139 446 R CA 1.879 58.035 56.100 0.094 0.000 0.952 446 R CB -0.321 30.081 30.300 0.171 0.000 0.854 446 R HN 0.297 nan 8.270 nan 0.000 0.436 447 S N 0.457 116.187 115.700 0.051 0.000 2.368 447 S HA -0.134 4.336 4.470 0.000 0.000 0.225 447 S C 2.027 176.673 174.600 0.077 0.000 1.030 447 S CA 1.218 59.451 58.200 0.054 0.000 0.999 447 S CB -0.130 63.088 63.200 0.030 0.000 0.844 447 S HN 0.490 nan 8.310 nan 0.000 0.459 448 A N 0.759 123.607 122.820 0.047 0.000 1.898 448 A HA -0.123 4.197 4.320 0.000 0.000 0.216 448 A C 2.384 180.033 177.584 0.108 0.000 1.181 448 A CA 1.520 53.614 52.037 0.096 0.000 0.620 448 A CB -1.221 17.796 19.000 0.027 0.000 0.819 448 A HN 0.665 nan 8.150 nan 0.000 0.442 449 c N -0.008 118.587 118.600 -0.009 0.000 2.422 449 c HA -0.030 4.540 4.570 0.000 0.000 0.279 449 c C 2.444 176.543 174.090 0.015 0.000 1.305 449 c CA 0.931 57.231 56.329 -0.049 0.000 1.757 449 c CB -0.835 41.593 42.510 -0.136 0.000 1.962 449 c HN 0.460 nan 8.230 nan 0.000 0.499 450 K N -0.171 120.267 120.400 0.065 0.000 2.217 450 K HA -0.118 4.202 4.320 0.000 0.000 0.202 450 K C 1.588 178.259 176.600 0.119 0.000 1.051 450 K CA 1.026 57.361 56.287 0.080 0.000 0.952 450 K CB -0.399 32.153 32.500 0.087 0.000 0.736 450 K HN 0.823 nan 8.250 nan 0.000 0.453 451 W N 1.607 122.897 121.300 -0.016 0.000 2.481 451 W HA 0.072 4.732 4.660 0.000 0.000 0.293 451 W C 0.511 177.026 176.519 -0.006 0.000 1.201 451 W CA 0.714 58.053 57.345 -0.009 0.000 1.328 451 W CB 0.249 29.701 29.460 -0.013 0.000 1.112 451 W HN -0.143 nan 8.180 nan 0.000 0.546 452 S N 0.938 116.568 115.700 -0.118 0.000 2.438 452 S HA 0.295 4.765 4.470 0.000 0.000 0.316 452 S C -1.583 172.911 174.600 -0.176 0.000 1.084 452 S CA -1.538 56.466 58.200 -0.327 0.000 1.107 452 S CB 1.269 64.419 63.200 -0.085 0.000 0.981 452 S HN -0.149 nan 8.310 nan 0.000 0.466 453 P HA -0.079 nan 4.420 nan 0.000 0.216 453 P C 0.929 178.173 177.300 -0.093 0.000 1.150 453 P CA 1.072 64.174 63.100 0.003 0.000 0.837 453 P CB 0.194 31.991 31.700 0.161 0.000 0.786 454 E N -0.700 119.458 120.200 -0.069 0.000 2.051 454 E HA -0.166 4.184 4.350 0.000 0.000 0.192 454 E C 1.852 178.347 176.600 -0.175 0.000 0.991 454 E CA 0.872 57.159 56.400 -0.189 0.000 0.799 454 E CB -1.279 28.372 29.700 -0.082 0.000 0.748 454 E HN 0.102 nan 8.360 nan 0.000 0.449 455 L N 0.461 121.604 121.223 -0.132 0.000 2.056 455 L HA -0.035 4.305 4.340 0.000 0.000 0.207 455 L C 2.040 178.790 176.870 -0.199 0.000 1.078 455 L CA 2.001 56.761 54.840 -0.134 0.000 0.749 455 L CB -0.961 41.043 42.059 -0.092 0.000 0.901 455 L HN 0.117 nan 8.230 nan 0.000 0.433 456 A N -0.326 122.382 122.820 -0.186 0.000 1.917 456 A HA -0.201 4.119 4.320 0.000 0.000 0.219 456 A C 2.466 179.892 177.584 -0.263 0.000 1.182 456 A CA 2.148 54.081 52.037 -0.173 0.000 0.633 456 A CB -1.234 17.704 19.000 -0.104 0.000 0.819 456 A HN 0.588 nan 8.150 nan 0.000 0.448 457 A N -0.392 122.160 122.820 -0.447 0.000 1.902 457 A HA 0.179 4.499 4.320 0.000 0.000 0.217 457 A C 2.502 179.649 177.584 -0.728 0.000 1.181 457 A CA 2.092 53.718 52.037 -0.684 0.000 0.623 457 A CB -0.963 17.235 19.000 -1.337 0.000 0.818 457 A HN 1.069 nan 8.150 nan 0.000 0.443 458 A N -0.875 121.577 122.820 -0.614 0.000 1.873 458 A HA -0.149 4.171 4.320 0.000 0.000 0.215 458 A C 2.303 179.734 177.584 -0.255 0.000 1.186 458 A CA 1.604 53.355 52.037 -0.476 0.000 0.616 458 A CB -1.322 17.657 19.000 -0.034 0.000 0.823 458 A HN 0.600 nan 8.150 nan 0.000 0.442 459 c N -0.889 117.585 118.600 -0.210 0.000 2.413 459 c HA -0.104 4.466 4.570 0.000 0.000 0.276 459 c C 2.709 176.943 174.090 0.241 0.000 1.248 459 c CA 1.509 57.799 56.329 -0.065 0.000 1.742 459 c CB -1.102 41.254 42.510 -0.257 0.000 2.017 459 c HN 0.785 nan 8.230 nan 0.000 0.481 460 E N 0.867 121.050 120.200 -0.028 0.000 2.077 460 E HA -0.142 4.208 4.350 0.000 0.000 0.193 460 E C 2.009 178.512 176.600 -0.162 0.000 0.989 460 E CA 1.409 57.773 56.400 -0.060 0.000 0.800 460 E CB -0.212 29.411 29.700 -0.129 0.000 0.746 460 E HN 0.385 nan 8.360 nan 0.000 0.452 461 V N -0.257 119.418 119.914 -0.398 0.000 2.427 461 V HA -0.160 3.960 4.120 0.000 0.000 0.248 461 V C 1.291 177.082 176.094 -0.505 0.000 1.051 461 V CA 1.491 63.422 62.300 -0.614 0.000 1.048 461 V CB -0.433 30.708 31.823 -1.137 0.000 0.666 461 V HN 0.444 nan 8.190 nan 0.000 0.456 462 W N -0.277 120.966 121.300 -0.096 0.000 2.991 462 W HA 0.334 4.994 4.660 0.000 0.000 0.391 462 W C 1.878 178.293 176.519 -0.174 0.000 1.054 462 W CA -0.828 56.376 57.345 -0.235 0.000 1.856 462 W CB -0.267 28.833 29.460 -0.601 0.000 1.132 462 W HN 0.273 nan 8.180 nan 0.000 0.601 463 K N 1.259 121.715 120.400 0.094 0.000 2.113 463 K HA -0.205 4.115 4.320 0.000 0.000 0.208 463 K C 1.385 177.776 176.600 -0.349 0.000 1.047 463 K CA 1.651 57.779 56.287 -0.264 0.000 0.928 463 K CB 0.295 32.704 32.500 -0.151 0.000 0.716 463 K HN -0.179 nan 8.250 nan 0.000 0.446 464 E N 0.259 120.356 120.200 -0.171 0.000 2.489 464 E HA 0.018 4.368 4.350 0.000 0.000 0.193 464 E C -0.090 176.439 176.600 -0.118 0.000 1.057 464 E CA 0.160 56.469 56.400 -0.151 0.000 0.866 464 E CB 0.330 29.965 29.700 -0.108 0.000 0.916 464 E HN 0.253 nan 8.360 nan 0.000 0.500 465 I N 2.142 122.671 120.570 -0.067 0.000 2.301 465 I HA 0.176 4.346 4.170 0.000 0.000 0.292 465 I C 0.390 176.502 176.117 -0.009 0.000 1.046 465 I CA -0.025 61.247 61.300 -0.048 0.000 1.282 465 I CB 0.167 38.192 38.000 0.041 0.000 1.409 465 I HN -0.288 nan 8.210 nan 0.000 0.484 466 K N 5.646 125.910 120.400 -0.226 0.000 2.443 466 K HA 0.620 4.940 4.320 0.000 0.000 0.251 466 K C -1.408 174.922 176.600 -0.449 0.000 0.972 466 K CA -0.628 55.568 56.287 -0.151 0.000 0.833 466 K CB 2.552 35.015 32.500 -0.062 0.000 1.317 466 K HN 0.148 nan 8.250 nan 0.000 0.441 467 F N 1.504 121.545 119.950 0.152 0.000 2.552 467 F HA 0.298 4.825 4.527 0.000 0.000 0.369 467 F C -0.437 175.429 175.800 0.109 0.000 1.112 467 F CA -0.555 57.550 58.000 0.175 0.000 1.129 467 F CB 1.421 40.560 39.000 0.233 0.000 1.360 467 F HN 0.292 nan 8.300 nan 0.000 0.473 468 E N 3.551 123.742 120.200 -0.015 0.000 2.235 468 E HA 0.554 4.904 4.350 0.000 0.000 0.252 468 E C -1.296 175.110 176.600 -0.323 0.000 0.886 468 E CA -0.465 55.894 56.400 -0.068 0.000 0.767 468 E CB 1.778 31.423 29.700 -0.092 0.000 1.205 468 E HN 0.312 nan 8.360 nan 0.000 0.421 469 F N 0.474 120.471 119.950 0.080 0.000 2.613 469 F HA 0.198 4.725 4.527 0.000 0.000 0.314 469 F C 0.101 175.931 175.800 0.049 0.000 1.075 469 F CA -1.184 56.855 58.000 0.064 0.000 0.945 469 F CB 1.488 40.532 39.000 0.074 0.000 1.310 469 F HN 0.256 nan 8.300 nan 0.000 0.467 470 D N 0.962 121.513 120.400 0.251 0.000 2.493 470 D HA 0.098 4.738 4.640 0.000 0.000 0.240 470 D C -0.417 175.966 176.300 0.140 0.000 1.142 470 D CA 0.558 54.648 54.000 0.151 0.000 0.872 470 D CB 0.742 41.613 40.800 0.119 0.000 1.173 470 D HN 0.409 nan 8.370 nan 0.000 0.467 471 T N 5.796 120.412 114.554 0.104 0.000 2.794 471 T HA 0.108 4.458 4.350 0.000 0.000 0.296 471 T C 1.446 176.190 174.700 0.074 0.000 0.949 471 T CA -0.757 61.396 62.100 0.089 0.000 1.101 471 T CB 0.762 69.677 68.868 0.078 0.000 0.905 471 T HN 0.295 nan 8.240 nan 0.000 0.516 472 I N 1.612 122.221 120.570 0.064 0.000 2.235 472 I HA 0.008 4.178 4.170 0.000 0.000 0.241 472 I C 1.448 177.608 176.117 0.072 0.000 1.085 472 I CA 0.980 62.315 61.300 0.058 0.000 1.378 472 I CB -0.601 37.422 38.000 0.038 0.000 1.076 472 I HN 0.552 nan 8.210 nan 0.000 0.415 473 D N 2.816 123.266 120.400 0.083 0.000 2.608 473 D HA 0.073 4.713 4.640 0.000 0.000 0.224 473 D C 0.030 176.408 176.300 0.130 0.000 1.123 473 D CA 0.081 54.152 54.000 0.118 0.000 1.030 473 D CB -0.253 40.624 40.800 0.128 0.000 1.093 473 D HN 0.097 nan 8.370 nan 0.000 0.497 474 K N 1.486 121.949 120.400 0.104 0.000 2.185 474 K HA 0.282 4.602 4.320 0.000 0.000 0.271 474 K C 0.726 177.383 176.600 0.095 0.000 1.013 474 K CA -0.677 55.661 56.287 0.086 0.000 0.943 474 K CB 1.559 34.096 32.500 0.062 0.000 0.998 474 K HN 0.256 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.265 121.223 0.070 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.872 54.840 0.053 0.000 0.813 475 L CB 0.000 42.063 42.059 0.007 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502