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 1ep2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLQEMMTVV SQREVAYNIF EMVLKGTLVD EMDLPGQFLH LAVPNGAMLL DATA SEQUENCE RRPISISSWD KRAKTCTILY RIGDETTGTY KLSKLESGAK VDVMGPLGNG DATA SEQUENCE FPVAEVTSTD KILIIGGGIG VPPLYELAKQ LEKTGCQMTI LLGFASENVK DATA SEQUENCE ILENEFSNLK NVTLKIATDD GSYGTKGHVG MLMNEIDFEV DALYTCGAPA DATA SEQUENCE MLKAVAKKYD QLERLYISME SRMACGIGAC YACVEHDKED ESHALKVCED DATA SEQUENCE GPVFLGKQLS L 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 3 Q N 0.388 120.160 119.800 -0.045 0.000 2.217 3 Q HA 0.494 4.833 4.340 -0.002 0.000 0.217 3 Q C 0.885 176.845 176.000 -0.067 0.000 0.844 3 Q CA 0.145 55.912 55.803 -0.059 0.000 0.957 3 Q CB 0.439 29.142 28.738 -0.058 0.000 1.127 3 Q HN 0.432 nan 8.270 nan 0.000 0.503 4 L N -0.940 120.249 121.223 -0.057 0.000 2.653 4 L HA 0.243 4.581 4.340 -0.002 0.000 0.230 4 L C 0.526 177.364 176.870 -0.053 0.000 1.055 4 L CA 0.216 55.020 54.840 -0.061 0.000 0.880 4 L CB 0.723 42.752 42.059 -0.049 0.000 1.195 4 L HN 0.015 nan 8.230 nan 0.000 0.492 5 Q N 0.460 120.236 119.800 -0.040 0.000 2.379 5 Q HA 0.470 4.809 4.340 -0.002 0.000 0.278 5 Q C -1.510 174.472 176.000 -0.030 0.000 1.068 5 Q CA -0.466 55.319 55.803 -0.031 0.000 0.816 5 Q CB 3.057 31.782 28.738 -0.020 0.000 1.387 5 Q HN 0.051 nan 8.270 nan 0.000 0.413 6 E N 3.038 123.222 120.200 -0.027 0.000 2.380 6 E HA 0.208 4.557 4.350 -0.002 0.000 0.281 6 E C -1.235 175.352 176.600 -0.021 0.000 0.999 6 E CA -0.627 55.758 56.400 -0.025 0.000 0.800 6 E CB 1.478 31.160 29.700 -0.030 0.000 1.228 6 E HN 0.593 nan 8.360 nan 0.000 0.436 7 M N 4.179 123.768 119.600 -0.017 0.000 2.974 7 M HA 0.259 4.737 4.480 -0.002 0.000 0.301 7 M C -0.128 176.165 176.300 -0.013 0.000 1.409 7 M CA 0.274 55.565 55.300 -0.015 0.000 1.515 7 M CB -0.856 31.736 32.600 -0.013 0.000 1.163 7 M HN 0.536 nan 8.290 nan 0.000 0.520 8 M N 0.897 120.489 119.600 -0.012 0.000 2.232 8 M HA 0.108 4.587 4.480 -0.002 0.000 0.321 8 M C 0.576 176.875 176.300 -0.002 0.000 1.101 8 M CA 0.679 55.975 55.300 -0.007 0.000 1.181 8 M CB 0.252 32.849 32.600 -0.005 0.000 1.432 8 M HN 0.372 nan 8.290 nan 0.000 0.457 9 T N 1.327 115.883 114.554 0.004 0.000 2.867 9 T HA 0.389 4.738 4.350 -0.002 0.000 0.282 9 T C -0.360 174.350 174.700 0.016 0.000 1.000 9 T CA -0.748 61.356 62.100 0.008 0.000 1.042 9 T CB 1.237 70.109 68.868 0.008 0.000 0.973 9 T HN 0.368 nan 8.240 nan 0.000 0.465 10 V N 4.647 124.571 119.914 0.018 0.000 2.405 10 V HA 0.052 4.171 4.120 -0.002 0.000 0.264 10 V C 1.372 177.484 176.094 0.031 0.000 1.048 10 V CA 0.050 62.367 62.300 0.029 0.000 0.966 10 V CB 0.687 32.527 31.823 0.029 0.000 1.015 10 V HN 0.861 nan 8.190 nan 0.000 0.477 11 V N 3.662 123.598 119.914 0.037 0.000 2.346 11 V HA 0.025 4.144 4.120 -0.002 0.000 0.244 11 V C 0.933 177.049 176.094 0.036 0.000 1.037 11 V CA 1.508 63.828 62.300 0.034 0.000 1.029 11 V CB -0.251 31.594 31.823 0.037 0.000 0.663 11 V HN 0.950 nan 8.190 nan 0.000 0.454 12 S N -0.982 114.746 115.700 0.047 0.000 2.588 12 S HA 0.672 5.141 4.470 -0.002 0.000 0.269 12 S C -1.116 173.528 174.600 0.074 0.000 1.157 12 S CA -0.732 57.498 58.200 0.050 0.000 0.824 12 S CB 2.582 65.805 63.200 0.039 0.000 1.126 12 S HN 0.341 nan 8.310 nan 0.000 0.464 13 Q N 0.484 120.334 119.800 0.083 0.000 2.331 13 Q HA 0.535 4.874 4.340 -0.002 0.000 0.249 13 Q C -1.723 174.351 176.000 0.123 0.000 0.913 13 Q CA -0.399 55.486 55.803 0.137 0.000 0.874 13 Q CB 1.277 30.111 28.738 0.161 0.000 1.384 13 Q HN 0.786 nan 8.270 nan 0.000 0.427 14 R N 2.244 122.792 120.500 0.079 0.000 2.795 14 R HA 0.381 4.720 4.340 -0.002 0.000 0.275 14 R C -1.128 175.020 176.300 -0.254 0.000 0.981 14 R CA -0.982 55.091 56.100 -0.046 0.000 0.917 14 R CB 2.149 32.412 30.300 -0.063 0.000 1.202 14 R HN 0.655 nan 8.270 nan 0.000 0.469 15 E N 1.820 121.713 120.200 -0.512 0.000 2.152 15 E HA 0.117 4.466 4.350 -0.002 0.000 0.285 15 E C 0.677 177.004 176.600 -0.456 0.000 1.043 15 E CA -0.286 55.571 56.400 -0.905 0.000 0.839 15 E CB 1.102 30.167 29.700 -1.058 0.000 1.069 15 E HN 0.522 nan 8.360 nan 0.000 0.399 16 V N 1.518 121.213 119.914 -0.366 0.000 3.590 16 V HA 0.522 4.641 4.120 -0.002 0.000 0.265 16 V C 0.471 176.442 176.094 -0.205 0.000 1.239 16 V CA 0.626 62.789 62.300 -0.229 0.000 1.117 16 V CB -0.092 31.633 31.823 -0.164 0.000 0.818 16 V HN 0.545 nan 8.190 nan 0.000 0.451 17 A N -1.196 121.491 122.820 -0.221 0.000 2.568 17 A HA 0.640 4.959 4.320 -0.002 0.000 0.291 17 A C -1.304 176.218 177.584 -0.103 0.000 1.159 17 A CA -0.725 51.223 52.037 -0.148 0.000 0.679 17 A CB 0.268 19.181 19.000 -0.145 0.000 1.285 17 A HN 0.305 nan 8.150 nan 0.000 0.428 18 Y N 1.913 122.129 120.300 -0.139 0.000 2.802 18 Y HA 0.102 4.651 4.550 -0.002 0.000 0.351 18 Y C 0.946 176.811 175.900 -0.058 0.000 1.237 18 Y CA 1.636 59.681 58.100 -0.092 0.000 1.599 18 Y CB -0.886 37.539 38.460 -0.058 0.000 1.214 18 Y HN 0.809 nan 8.280 nan 0.000 0.520 19 N N 2.947 121.357 118.700 -0.484 0.000 2.753 19 N HA -0.269 4.470 4.740 -0.002 0.000 0.251 19 N C -1.177 174.280 175.510 -0.089 0.000 1.097 19 N CA 0.812 53.675 53.050 -0.313 0.000 0.786 19 N CB -1.071 37.140 38.487 -0.460 0.000 1.137 19 N HN 0.505 nan 8.380 nan 0.000 0.566 20 I N 0.781 121.254 120.570 -0.162 0.000 2.389 20 I HA 0.393 4.561 4.170 -0.002 0.000 0.288 20 I C -0.283 175.682 176.117 -0.252 0.000 0.999 20 I CA -0.624 60.608 61.300 -0.114 0.000 1.129 20 I CB 0.733 38.684 38.000 -0.082 0.000 1.288 20 I HN -0.149 nan 8.210 nan 0.000 0.444 21 F N 3.821 123.498 119.950 -0.456 0.000 2.470 21 F HA 0.446 4.972 4.527 -0.002 0.000 0.329 21 F C 0.382 176.031 175.800 -0.252 0.000 1.072 21 F CA -0.808 56.948 58.000 -0.408 0.000 0.989 21 F CB 1.457 40.110 39.000 -0.578 0.000 1.193 21 F HN 0.370 nan 8.300 nan 0.000 0.481 22 E N 3.397 123.634 120.200 0.063 0.000 2.182 22 E HA 0.380 4.729 4.350 -0.002 0.000 0.258 22 E C -1.428 175.276 176.600 0.173 0.000 0.879 22 E CA -0.573 55.892 56.400 0.108 0.000 0.754 22 E CB 1.236 30.954 29.700 0.030 0.000 1.162 22 E HN 0.700 nan 8.360 nan 0.000 0.419 23 M N 5.043 124.790 119.600 0.244 0.000 2.294 23 M HA 0.397 4.876 4.480 -0.002 0.000 0.335 23 M C -1.647 174.743 176.300 0.150 0.000 1.079 23 M CA -0.868 54.560 55.300 0.213 0.000 0.982 23 M CB 1.572 34.336 32.600 0.274 0.000 1.651 23 M HN 0.302 nan 8.290 nan 0.000 0.437 24 V N 6.427 126.407 119.914 0.111 0.000 2.357 24 V HA 0.451 4.570 4.120 -0.002 0.000 0.284 24 V C -0.362 175.778 176.094 0.077 0.000 1.018 24 V CA -0.630 61.725 62.300 0.093 0.000 0.841 24 V CB 1.265 33.133 31.823 0.075 0.000 0.991 24 V HN 0.806 nan 8.190 nan 0.000 0.437 25 L N 4.454 125.722 121.223 0.075 0.000 2.331 25 L HA 0.665 5.004 4.340 -0.002 0.000 0.275 25 L C -0.089 176.809 176.870 0.048 0.000 1.022 25 L CA -0.540 54.333 54.840 0.054 0.000 0.812 25 L CB 1.738 43.824 42.059 0.046 0.000 1.257 25 L HN 0.545 nan 8.230 nan 0.000 0.435 26 K N 1.323 121.742 120.400 0.031 0.000 2.426 26 K HA 0.795 5.114 4.320 -0.002 0.000 0.254 26 K C -0.864 175.742 176.600 0.010 0.000 0.936 26 K CA -0.404 55.898 56.287 0.025 0.000 0.801 26 K CB 1.977 34.491 32.500 0.023 0.000 1.139 26 K HN 0.795 nan 8.250 nan 0.000 0.424 27 G N 0.608 109.409 108.800 0.001 0.000 2.387 27 G HA2 0.049 4.008 3.960 -0.002 0.000 0.294 27 G HA3 0.049 4.008 3.960 -0.002 0.000 0.294 27 G C 0.422 175.306 174.900 -0.028 0.000 1.509 27 G CA -0.231 44.862 45.100 -0.013 0.000 0.806 27 G HN 0.500 nan 8.290 nan 0.000 0.546 28 T N -0.402 114.132 114.554 -0.033 0.000 2.897 28 T HA -0.106 4.243 4.350 -0.002 0.000 0.271 28 T C 2.354 177.011 174.700 -0.071 0.000 1.084 28 T CA 1.427 63.500 62.100 -0.046 0.000 1.123 28 T CB -0.267 68.577 68.868 -0.040 0.000 0.865 28 T HN 0.354 nan 8.240 nan 0.000 0.496 29 L N 0.683 121.861 121.223 -0.075 0.000 2.261 29 L HA -0.052 4.287 4.340 -0.002 0.000 0.216 29 L C 2.819 179.594 176.870 -0.158 0.000 1.114 29 L CA 0.727 55.504 54.840 -0.105 0.000 0.777 29 L CB -0.720 41.284 42.059 -0.091 0.000 0.910 29 L HN 0.244 nan 8.230 nan 0.000 0.440 30 V N 0.063 119.888 119.914 -0.149 0.000 2.594 30 V HA -0.280 3.839 4.120 -0.002 0.000 0.253 30 V C 1.997 177.910 176.094 -0.302 0.000 1.069 30 V CA 1.982 64.143 62.300 -0.232 0.000 1.082 30 V CB -0.316 31.436 31.823 -0.117 0.000 0.680 30 V HN 0.485 nan 8.190 nan 0.000 0.469 31 D N -0.061 120.226 120.400 -0.190 0.000 2.178 31 D HA -0.178 4.461 4.640 -0.002 0.000 0.201 31 D C 1.954 178.136 176.300 -0.197 0.000 0.980 31 D CA 1.480 55.383 54.000 -0.162 0.000 0.842 31 D CB -0.020 40.721 40.800 -0.100 0.000 0.948 31 D HN 0.550 nan 8.370 nan 0.000 0.472 32 E N -0.133 119.940 120.200 -0.213 0.000 2.427 32 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 32 E C 0.566 176.992 176.600 -0.291 0.000 1.028 32 E CA 0.079 56.356 56.400 -0.206 0.000 0.864 32 E CB 0.024 29.622 29.700 -0.170 0.000 0.813 32 E HN 0.310 nan 8.360 nan 0.000 0.514 33 M N 1.289 120.602 119.600 -0.479 0.000 2.228 33 M HA 0.049 4.528 4.480 -0.002 0.000 0.351 33 M C 0.397 176.316 176.300 -0.635 0.000 1.233 33 M CA 0.560 55.392 55.300 -0.780 0.000 1.129 33 M CB 0.684 32.367 32.600 -1.529 0.000 1.604 33 M HN 0.079 nan 8.290 nan 0.000 0.457 34 D N 2.125 122.329 120.400 -0.326 0.000 1.979 34 D HA 0.091 4.730 4.640 -0.002 0.000 0.399 34 D C -0.178 176.276 176.300 0.257 0.000 1.016 34 D CA 0.070 54.105 54.000 0.058 0.000 0.928 34 D CB 0.351 41.156 40.800 0.008 0.000 1.739 34 D HN 0.426 nan 8.370 nan 0.000 0.537 35 L N 2.050 123.375 121.223 0.170 0.000 2.322 35 L HA 0.513 4.851 4.340 -0.002 0.000 0.279 35 L C -2.471 174.607 176.870 0.348 0.000 1.036 35 L CA -1.736 53.231 54.840 0.211 0.000 0.807 35 L CB 1.811 43.925 42.059 0.091 0.000 1.226 35 L HN -0.204 nan 8.230 nan 0.000 0.433 36 P HA 0.297 nan 4.420 nan 0.000 0.279 36 P C 0.533 178.057 177.300 0.373 0.000 1.252 36 P CA -0.037 63.275 63.100 0.354 0.000 0.811 36 P CB 1.230 33.069 31.700 0.233 0.000 1.035 37 G N -0.462 108.546 108.800 0.348 0.000 2.199 37 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.254 37 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.254 37 G C 0.213 175.162 174.900 0.081 0.000 0.982 37 G CA -0.255 44.921 45.100 0.127 0.000 0.632 37 G HN 0.568 nan 8.290 nan 0.000 0.529 38 Q N -0.305 119.573 119.800 0.131 0.000 2.417 38 Q HA 0.570 4.909 4.340 -0.002 0.000 0.241 38 Q C 0.322 176.439 176.000 0.195 0.000 1.008 38 Q CA 0.240 56.100 55.803 0.095 0.000 0.901 38 Q CB 0.531 29.263 28.738 -0.010 0.000 1.259 38 Q HN 0.708 nan 8.270 nan 0.000 0.489 39 F N -1.297 118.647 119.950 -0.010 0.000 2.618 39 F HA 0.710 5.236 4.527 -0.002 0.000 0.332 39 F C -1.424 174.382 175.800 0.010 0.000 1.061 39 F CA -1.344 56.665 58.000 0.015 0.000 0.974 39 F CB 0.820 39.825 39.000 0.008 0.000 1.310 39 F HN 0.225 nan 8.300 nan 0.000 0.491 40 L N 1.676 123.019 121.223 0.200 0.000 2.346 40 L HA 0.375 4.714 4.340 -0.002 0.000 0.276 40 L C -1.191 175.850 176.870 0.285 0.000 1.006 40 L CA -0.932 53.966 54.840 0.098 0.000 0.817 40 L CB 1.544 43.648 42.059 0.075 0.000 1.272 40 L HN 0.676 nan 8.230 nan 0.000 0.421 41 H N 3.360 122.472 119.070 0.069 0.000 2.690 41 H HA 0.464 5.018 4.556 -0.002 0.000 0.280 41 H C -0.910 174.437 175.328 0.030 0.000 1.138 41 H CA -0.508 55.605 56.048 0.108 0.000 1.241 41 H CB 0.426 30.248 29.762 0.099 0.000 1.394 41 H HN 0.237 nan 8.280 nan 0.000 0.489 42 L N 2.694 123.918 121.223 0.001 0.000 2.350 42 L HA 0.498 4.837 4.340 -0.002 0.000 0.275 42 L C 0.569 177.360 176.870 -0.131 0.000 1.099 42 L CA -0.457 54.340 54.840 -0.072 0.000 0.808 42 L CB 1.190 43.193 42.059 -0.094 0.000 1.149 42 L HN 0.589 nan 8.230 nan 0.000 0.442 43 A N 2.997 125.756 122.820 -0.101 0.000 2.301 43 A HA 0.627 4.945 4.320 -0.002 0.000 0.298 43 A C -0.247 177.289 177.584 -0.080 0.000 1.185 43 A CA -0.565 51.414 52.037 -0.096 0.000 0.830 43 A CB 0.482 19.441 19.000 -0.069 0.000 1.112 43 A HN 0.442 nan 8.150 nan 0.000 0.508 44 V N 4.200 124.070 119.914 -0.074 0.000 2.614 44 V HA 0.151 4.270 4.120 -0.002 0.000 0.291 44 V C -1.695 174.377 176.094 -0.038 0.000 1.049 44 V CA -0.673 61.594 62.300 -0.055 0.000 1.038 44 V CB 1.093 32.891 31.823 -0.041 0.000 0.980 44 V HN 0.806 nan 8.190 nan 0.000 0.481 45 P HA 0.107 nan 4.420 nan 0.000 0.261 45 P C -0.449 176.844 177.300 -0.011 0.000 1.650 45 P CA 0.398 63.486 63.100 -0.020 0.000 0.846 45 P CB -0.247 31.441 31.700 -0.019 0.000 1.758 46 N N -0.352 118.340 118.700 -0.012 0.000 2.500 46 N HA 0.221 4.960 4.740 -0.002 0.000 0.291 46 N C 1.218 176.721 175.510 -0.011 0.000 1.092 46 N CA -0.452 52.594 53.050 -0.007 0.000 0.890 46 N CB 1.218 39.704 38.487 -0.001 0.000 1.466 46 N HN -0.042 nan 8.380 nan 0.000 0.507 47 G N 1.867 110.661 108.800 -0.010 0.000 2.498 47 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.219 47 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.219 47 G C 1.017 175.911 174.900 -0.010 0.000 1.119 47 G CA 0.985 46.079 45.100 -0.011 0.000 0.766 47 G HN 0.653 nan 8.290 nan 0.000 0.552 48 A N -0.249 122.566 122.820 -0.009 0.000 2.218 48 A HA 0.510 4.828 4.320 -0.002 0.000 0.209 48 A C 1.188 178.765 177.584 -0.011 0.000 1.168 48 A CA 0.118 52.150 52.037 -0.009 0.000 0.804 48 A CB -0.054 18.941 19.000 -0.008 0.000 0.834 48 A HN 0.352 nan 8.150 nan 0.000 0.482 49 M N 0.737 120.329 119.600 -0.014 0.000 2.065 49 M HA 0.336 4.815 4.480 -0.002 0.000 0.332 49 M C -0.059 176.225 176.300 -0.027 0.000 0.988 49 M CA -0.084 55.205 55.300 -0.018 0.000 0.944 49 M CB 1.195 33.785 32.600 -0.017 0.000 1.357 49 M HN 0.143 nan 8.290 nan 0.000 0.388 50 L N 1.572 122.780 121.223 -0.024 0.000 2.270 50 L HA 0.169 4.508 4.340 -0.002 0.000 0.210 50 L C 0.659 177.504 176.870 -0.042 0.000 1.104 50 L CA 0.435 55.258 54.840 -0.028 0.000 0.804 50 L CB -0.047 42.002 42.059 -0.017 0.000 0.937 50 L HN 0.565 nan 8.230 nan 0.000 0.450 51 L N 1.471 122.669 121.223 -0.042 0.000 2.361 51 L HA 0.145 4.483 4.340 -0.002 0.000 0.278 51 L C 0.393 177.184 176.870 -0.132 0.000 1.113 51 L CA -0.046 54.758 54.840 -0.060 0.000 0.849 51 L CB 0.361 42.407 42.059 -0.023 0.000 1.155 51 L HN 0.186 nan 8.230 nan 0.000 0.452 52 R N 2.746 123.084 120.500 -0.270 0.000 2.543 52 R HA 0.248 4.587 4.340 -0.002 0.000 0.277 52 R C -0.384 175.641 176.300 -0.458 0.000 1.074 52 R CA -0.715 55.108 56.100 -0.462 0.000 1.076 52 R CB 0.541 30.338 30.300 -0.839 0.000 0.993 52 R HN 0.365 nan 8.270 nan 0.000 0.459 53 R N 3.274 123.628 120.500 -0.244 0.000 2.254 53 R HA 0.226 4.564 4.340 -0.002 0.000 0.318 53 R C -2.219 174.127 176.300 0.076 0.000 1.031 53 R CA -2.000 54.058 56.100 -0.070 0.000 0.905 53 R CB 0.740 31.001 30.300 -0.065 0.000 1.050 53 R HN 0.397 nan 8.270 nan 0.000 0.456 54 P HA 0.229 nan 4.420 nan 0.000 0.286 54 P C -0.776 176.611 177.300 0.144 0.000 1.321 54 P CA -0.034 63.253 63.100 0.312 0.000 0.790 54 P CB 0.782 32.513 31.700 0.051 0.000 0.897 55 I N 1.839 122.531 120.570 0.204 0.000 2.466 55 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 55 I C 0.579 176.828 176.117 0.221 0.000 1.026 55 I CA -0.647 60.745 61.300 0.153 0.000 1.078 55 I CB 2.063 40.110 38.000 0.079 0.000 1.249 55 I HN 0.166 nan 8.210 nan 0.000 0.429 56 S N 5.667 121.492 115.700 0.208 0.000 2.579 56 S HA 0.379 4.848 4.470 -0.002 0.000 0.275 56 S C 0.067 174.805 174.600 0.231 0.000 1.345 56 S CA -0.325 58.020 58.200 0.241 0.000 1.031 56 S CB 0.445 63.772 63.200 0.212 0.000 0.892 56 S HN 0.315 nan 8.310 nan 0.000 0.529 57 I N 1.980 122.698 120.570 0.246 0.000 2.416 57 I HA 0.117 4.285 4.170 -0.002 0.000 0.288 57 I C 1.302 177.576 176.117 0.262 0.000 1.051 57 I CA -0.087 61.371 61.300 0.263 0.000 1.375 57 I CB 1.242 39.441 38.000 0.333 0.000 1.407 57 I HN 0.606 nan 8.210 nan 0.000 0.516 58 S N 3.685 119.524 115.700 0.233 0.000 2.421 58 S HA 0.059 4.527 4.470 -0.002 0.000 0.224 58 S C 0.558 175.251 174.600 0.155 0.000 1.035 58 S CA 0.801 59.128 58.200 0.212 0.000 0.953 58 S CB 0.160 63.483 63.200 0.205 0.000 0.810 58 S HN 0.885 nan 8.310 nan 0.000 0.497 59 S N -1.018 114.762 115.700 0.134 0.000 2.627 59 S HA 0.584 5.053 4.470 -0.002 0.000 0.268 59 S C -1.817 172.849 174.600 0.110 0.000 1.130 59 S CA -0.879 57.278 58.200 -0.072 0.000 0.819 59 S CB 0.405 63.569 63.200 -0.061 0.000 1.100 59 S HN 0.647 nan 8.310 nan 0.000 0.465 60 W N 0.373 121.669 121.300 -0.007 0.000 3.167 60 W HA 0.782 5.441 4.660 -0.002 0.000 0.324 60 W C -2.060 174.449 176.519 -0.017 0.000 1.230 60 W CA -0.606 56.737 57.345 -0.002 0.000 1.184 60 W CB 0.848 30.305 29.460 -0.006 0.000 1.414 60 W HN 0.676 nan 8.180 nan 0.000 0.551 61 D N 2.431 122.986 120.400 0.259 0.000 2.441 61 D HA 0.241 4.879 4.640 -0.002 0.000 0.231 61 D C 0.584 177.007 176.300 0.205 0.000 1.073 61 D CA -0.316 53.776 54.000 0.154 0.000 0.850 61 D CB 1.610 42.461 40.800 0.085 0.000 1.062 61 D HN 0.498 nan 8.370 nan 0.000 0.524 62 K N 2.417 122.955 120.400 0.230 0.000 2.009 62 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 62 K C 1.842 178.492 176.600 0.083 0.000 1.049 62 K CA 1.215 57.603 56.287 0.168 0.000 0.929 62 K CB 0.010 32.604 32.500 0.157 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.440 63 R N 0.845 121.383 120.500 0.063 0.000 2.081 63 R HA 0.004 4.342 4.340 -0.002 0.000 0.235 63 R C 1.885 178.206 176.300 0.035 0.000 1.131 63 R CA 1.687 57.810 56.100 0.038 0.000 0.960 63 R CB -0.616 29.700 30.300 0.027 0.000 0.856 63 R HN 0.246 nan 8.270 nan 0.000 0.436 64 A N 0.125 122.971 122.820 0.044 0.000 2.167 64 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 64 A C 0.032 177.640 177.584 0.041 0.000 1.151 64 A CA 0.523 52.584 52.037 0.039 0.000 0.735 64 A CB -0.049 18.976 19.000 0.041 0.000 0.802 64 A HN 0.307 nan 8.150 nan 0.000 0.467 65 K N 0.390 120.820 120.400 0.050 0.000 3.125 65 K HA -0.138 4.180 4.320 -0.002 0.000 0.268 65 K C -0.003 176.625 176.600 0.046 0.000 1.078 65 K CA 1.305 57.614 56.287 0.038 0.000 0.775 65 K CB -2.865 29.644 32.500 0.016 0.000 1.253 65 K HN 0.854 nan 8.250 nan 0.000 0.486 66 T N -2.496 112.106 114.554 0.080 0.000 2.916 66 T HA 0.756 5.105 4.350 -0.002 0.000 0.292 66 T C 0.382 175.171 174.700 0.149 0.000 1.064 66 T CA -0.450 61.704 62.100 0.090 0.000 1.011 66 T CB 2.670 71.585 68.868 0.080 0.000 1.152 66 T HN 0.466 nan 8.240 nan 0.000 0.510 67 C N -0.078 119.306 119.300 0.141 0.000 2.797 67 C HA 0.904 5.362 4.460 -0.002 0.000 0.306 67 C C -0.361 174.727 174.990 0.163 0.000 1.207 67 C CA -0.527 58.612 59.018 0.202 0.000 1.507 67 C CB 0.903 28.748 27.740 0.174 0.000 2.028 67 C HN 1.019 nan 8.230 nan 0.000 0.475 68 T N 3.355 118.019 114.554 0.183 0.000 2.824 68 T HA 0.702 5.051 4.350 -0.002 0.000 0.282 68 T C -0.378 174.429 174.700 0.180 0.000 0.993 68 T CA -0.247 61.948 62.100 0.159 0.000 0.967 68 T CB 0.958 69.907 68.868 0.135 0.000 0.960 68 T HN 0.888 nan 8.240 nan 0.000 0.441 69 I N 0.846 121.528 120.570 0.186 0.000 2.545 69 I HA 0.638 4.806 4.170 -0.002 0.000 0.292 69 I C -1.291 174.991 176.117 0.274 0.000 1.040 69 I CA -1.238 60.193 61.300 0.219 0.000 1.068 69 I CB 1.624 39.741 38.000 0.195 0.000 1.251 69 I HN 0.225 nan 8.210 nan 0.000 0.424 70 L N 6.565 127.946 121.223 0.262 0.000 2.313 70 L HA 0.574 4.913 4.340 -0.002 0.000 0.283 70 L C -0.924 176.141 176.870 0.326 0.000 1.013 70 L CA -0.515 54.467 54.840 0.236 0.000 0.816 70 L CB 1.394 43.545 42.059 0.154 0.000 1.236 70 L HN 0.790 nan 8.230 nan 0.000 0.419 71 Y N 1.418 121.800 120.300 0.136 0.000 2.571 71 Y HA 0.640 5.189 4.550 -0.002 0.000 0.341 71 Y C -0.710 175.276 175.900 0.143 0.000 1.076 71 Y CA -1.368 56.807 58.100 0.125 0.000 1.029 71 Y CB 1.275 39.793 38.460 0.098 0.000 1.308 71 Y HN 0.560 nan 8.280 nan 0.000 0.461 72 R N 3.675 124.261 120.500 0.145 0.000 2.457 72 R HA 0.712 5.051 4.340 -0.002 0.000 0.284 72 R C -0.598 175.770 176.300 0.113 0.000 1.024 72 R CA -0.755 55.389 56.100 0.073 0.000 1.025 72 R CB 0.932 31.292 30.300 0.101 0.000 1.063 72 R HN 0.957 nan 8.270 nan 0.000 0.493 73 I N 0.110 120.716 120.570 0.060 0.000 2.707 73 I HA 0.707 4.876 4.170 -0.002 0.000 0.309 73 I C 0.162 176.335 176.117 0.093 0.000 1.001 73 I CA -0.807 60.545 61.300 0.086 0.000 1.129 73 I CB 2.071 40.076 38.000 0.008 0.000 1.308 73 I HN 0.633 nan 8.210 nan 0.000 0.466 74 G N 2.354 111.226 108.800 0.120 0.000 2.890 74 G HA2 0.421 4.380 3.960 -0.002 0.000 0.189 74 G HA3 0.421 4.380 3.960 -0.002 0.000 0.189 74 G C -1.018 173.938 174.900 0.092 0.000 1.342 74 G CA -0.253 44.899 45.100 0.087 0.000 1.026 74 G HN 0.871 nan 8.290 nan 0.000 0.579 75 D N -1.304 119.098 120.400 0.004 0.000 2.447 75 D HA 0.204 4.843 4.640 -0.002 0.000 0.265 75 D C 1.060 177.119 176.300 -0.402 0.000 1.250 75 D CA -0.284 53.650 54.000 -0.111 0.000 1.046 75 D CB 0.360 41.104 40.800 -0.094 0.000 1.095 75 D HN 0.350 nan 8.370 nan 0.000 0.555 76 E N -1.340 118.448 120.200 -0.687 0.000 2.233 76 E HA -0.190 4.159 4.350 -0.002 0.000 0.199 76 E C 1.719 178.000 176.600 -0.531 0.000 1.004 76 E CA 2.088 57.850 56.400 -1.064 0.000 0.819 76 E CB -0.748 28.599 29.700 -0.588 0.000 0.738 76 E HN 0.696 nan 8.360 nan 0.000 0.478 77 T N -2.139 112.250 114.554 -0.275 0.000 3.129 77 T HA 0.032 4.381 4.350 -0.002 0.000 0.251 77 T C 0.938 175.597 174.700 -0.068 0.000 1.117 77 T CA 0.310 62.330 62.100 -0.134 0.000 1.034 77 T CB -0.473 68.343 68.868 -0.087 0.000 0.968 77 T HN 0.232 nan 8.240 nan 0.000 0.526 78 T N -1.965 112.558 114.554 -0.051 0.000 2.881 78 T HA 0.616 4.965 4.350 -0.002 0.000 0.278 78 T C 1.603 176.340 174.700 0.062 0.000 0.982 78 T CA -0.160 61.952 62.100 0.019 0.000 0.989 78 T CB 1.312 70.209 68.868 0.049 0.000 1.058 78 T HN 0.077 nan 8.240 nan 0.000 0.529 79 G N 0.063 108.892 108.800 0.048 0.000 2.453 79 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.215 79 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.215 79 G C 1.593 176.524 174.900 0.050 0.000 1.147 79 G CA 0.861 45.983 45.100 0.037 0.000 0.802 79 G HN 0.944 nan 8.290 nan 0.000 0.535 80 T N -1.385 113.216 114.554 0.079 0.000 2.833 80 T HA -0.231 4.118 4.350 -0.002 0.000 0.269 80 T C 2.094 176.865 174.700 0.119 0.000 1.054 80 T CA 1.301 63.481 62.100 0.134 0.000 1.135 80 T CB -0.487 68.520 68.868 0.232 0.000 0.869 80 T HN 0.297 nan 8.240 nan 0.000 0.466 81 Y N 2.449 122.735 120.300 -0.024 0.000 2.145 81 Y HA -0.025 4.524 4.550 -0.002 0.000 0.286 81 Y C 2.372 178.214 175.900 -0.096 0.000 1.145 81 Y CA 1.443 59.494 58.100 -0.081 0.000 1.148 81 Y CB -0.218 38.213 38.460 -0.047 0.000 0.981 81 Y HN 0.075 nan 8.280 nan 0.000 0.507 82 K N -0.548 119.947 120.400 0.159 0.000 2.283 82 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 82 K C 1.806 178.372 176.600 -0.058 0.000 1.048 82 K CA 1.019 57.339 56.287 0.056 0.000 0.948 82 K CB -0.212 32.343 32.500 0.091 0.000 0.742 82 K HN 0.261 nan 8.250 nan 0.000 0.458 83 L N 1.026 122.212 121.223 -0.062 0.000 2.109 83 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 83 L C 2.198 179.011 176.870 -0.095 0.000 1.086 83 L CA 1.637 56.431 54.840 -0.077 0.000 0.760 83 L CB -0.495 41.494 42.059 -0.116 0.000 0.910 83 L HN 0.128 nan 8.230 nan 0.000 0.437 84 S N -1.975 113.580 115.700 -0.243 0.000 2.515 84 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 84 S C 1.713 176.067 174.600 -0.410 0.000 0.987 84 S CA 0.321 58.165 58.200 -0.593 0.000 0.936 84 S CB -0.356 61.921 63.200 -1.539 0.000 0.766 84 S HN 0.315 nan 8.310 nan 0.000 0.528 85 K N 0.910 121.141 120.400 -0.283 0.000 2.418 85 K HA 0.283 4.602 4.320 -0.002 0.000 0.195 85 K C 0.382 176.935 176.600 -0.079 0.000 1.035 85 K CA -0.049 56.132 56.287 -0.177 0.000 1.003 85 K CB -0.323 32.082 32.500 -0.159 0.000 0.793 85 K HN 0.476 nan 8.250 nan 0.000 0.494 86 L N 2.609 123.795 121.223 -0.062 0.000 2.499 86 L HA -0.024 4.314 4.340 -0.002 0.000 0.273 86 L C 1.018 177.890 176.870 0.004 0.000 1.195 86 L CA 0.331 55.158 54.840 -0.021 0.000 0.882 86 L CB 0.281 42.331 42.059 -0.014 0.000 1.133 86 L HN 0.022 nan 8.230 nan 0.000 0.483 87 E N 1.650 121.853 120.200 0.006 0.000 2.561 87 E HA 0.295 4.644 4.350 -0.002 0.000 0.254 87 E C -0.381 176.230 176.600 0.019 0.000 1.213 87 E CA -0.566 55.843 56.400 0.016 0.000 0.995 87 E CB 0.900 30.607 29.700 0.010 0.000 1.233 87 E HN 0.459 nan 8.360 nan 0.000 0.556 88 S N -0.265 115.447 115.700 0.020 0.000 2.510 88 S HA 0.388 4.856 4.470 -0.002 0.000 0.279 88 S C 0.962 175.570 174.600 0.014 0.000 1.284 88 S CA 0.365 58.577 58.200 0.020 0.000 1.059 88 S CB 0.552 63.763 63.200 0.018 0.000 0.901 88 S HN 0.758 nan 8.310 nan 0.000 0.491 89 G N 1.723 110.531 108.800 0.013 0.000 2.232 89 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.226 89 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.226 89 G C 0.239 175.143 174.900 0.006 0.000 0.996 89 G CA -0.251 44.854 45.100 0.009 0.000 0.626 89 G HN 1.170 nan 8.290 nan 0.000 0.509 90 A N 0.675 123.499 122.820 0.006 0.000 2.445 90 A HA 0.575 4.894 4.320 -0.002 0.000 0.242 90 A C 0.548 178.132 177.584 -0.000 0.000 1.075 90 A CA 0.415 52.453 52.037 0.001 0.000 0.777 90 A CB 0.401 19.401 19.000 -0.000 0.000 1.013 90 A HN 0.214 nan 8.150 nan 0.000 0.493 91 K N 0.754 121.151 120.400 -0.005 0.000 2.130 91 K HA 0.561 4.880 4.320 -0.002 0.000 0.268 91 K C -1.060 175.532 176.600 -0.013 0.000 0.983 91 K CA -0.427 55.856 56.287 -0.007 0.000 0.893 91 K CB 1.729 34.224 32.500 -0.008 0.000 1.066 91 K HN 0.357 nan 8.250 nan 0.000 0.450 92 V N 2.115 122.020 119.914 -0.015 0.000 2.483 92 V HA 0.078 4.196 4.120 -0.002 0.000 0.297 92 V C -0.303 175.776 176.094 -0.025 0.000 1.027 92 V CA -1.059 61.226 62.300 -0.025 0.000 0.855 92 V CB 1.856 33.662 31.823 -0.028 0.000 0.995 92 V HN 0.636 nan 8.190 nan 0.000 0.424 93 D N 3.936 124.319 120.400 -0.029 0.000 2.346 93 D HA 0.264 4.903 4.640 -0.002 0.000 0.260 93 D C -0.593 175.691 176.300 -0.026 0.000 1.252 93 D CA 0.434 54.418 54.000 -0.026 0.000 0.895 93 D CB 1.342 42.125 40.800 -0.029 0.000 1.097 93 D HN 0.277 nan 8.370 nan 0.000 0.489 94 V N 5.267 125.170 119.914 -0.019 0.000 2.604 94 V HA 0.410 4.528 4.120 -0.002 0.000 0.305 94 V C 0.294 176.383 176.094 -0.008 0.000 1.043 94 V CA -0.778 61.514 62.300 -0.012 0.000 0.888 94 V CB 1.986 33.800 31.823 -0.015 0.000 0.995 94 V HN 0.520 nan 8.190 nan 0.000 0.429 95 M N 3.414 123.023 119.600 0.014 0.000 2.125 95 M HA 0.750 5.228 4.480 -0.002 0.000 0.321 95 M C 0.113 176.382 176.300 -0.051 0.000 0.983 95 M CA -0.017 55.285 55.300 0.004 0.000 0.934 95 M CB 1.727 34.371 32.600 0.072 0.000 1.542 95 M HN 0.997 nan 8.290 nan 0.000 0.424 96 G N 3.946 112.683 108.800 -0.106 0.000 2.320 96 G HA2 0.302 4.261 3.960 -0.002 0.000 0.297 96 G HA3 0.302 4.261 3.960 -0.002 0.000 0.297 96 G C -3.584 171.218 174.900 -0.165 0.000 1.344 96 G CA -0.970 44.022 45.100 -0.180 0.000 0.851 96 G HN 0.334 nan 8.290 nan 0.000 0.567 97 P HA 0.568 nan 4.420 nan 0.000 0.271 97 P C -0.418 176.688 177.300 -0.323 0.000 1.218 97 P CA -0.136 62.816 63.100 -0.246 0.000 0.780 97 P CB 0.747 32.309 31.700 -0.230 0.000 0.901 98 L N 1.479 122.390 121.223 -0.519 0.000 2.371 98 L HA 0.805 5.144 4.340 -0.002 0.000 0.262 98 L C 0.538 177.045 176.870 -0.604 0.000 1.006 98 L CA -0.716 53.714 54.840 -0.683 0.000 0.818 98 L CB 1.968 43.335 42.059 -1.153 0.000 1.354 98 L HN 0.678 nan 8.230 nan 0.000 0.415 99 G N 1.400 110.023 108.800 -0.296 0.000 2.746 99 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.685 99 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.685 99 G C -1.102 173.753 174.900 -0.075 0.000 1.350 99 G CA -0.717 44.355 45.100 -0.046 0.000 0.837 99 G HN 0.743 nan 8.290 nan 0.000 0.564 100 N N 0.456 119.105 118.700 -0.085 0.000 2.422 100 N HA 0.574 5.313 4.740 -0.002 0.000 0.264 100 N C 0.959 176.381 175.510 -0.148 0.000 1.063 100 N CA 1.070 54.052 53.050 -0.113 0.000 0.959 100 N CB 0.797 39.198 38.487 -0.144 0.000 1.087 100 N HN 1.019 nan 8.380 nan 0.000 0.483 101 G N 1.685 110.426 108.800 -0.098 0.000 2.535 101 G HA2 0.274 4.233 3.960 -0.002 0.000 0.282 101 G HA3 0.274 4.233 3.960 -0.002 0.000 0.282 101 G C -0.568 174.268 174.900 -0.107 0.000 1.350 101 G CA -0.481 44.558 45.100 -0.101 0.000 1.039 101 G HN 0.467 nan 8.290 nan 0.000 0.509 102 F N 0.312 120.268 119.950 0.010 0.000 2.456 102 F HA 0.329 4.854 4.527 -0.003 0.000 0.358 102 F C -1.672 174.085 175.800 -0.073 0.000 1.095 102 F CA -1.691 56.296 58.000 -0.022 0.000 1.216 102 F CB 1.462 40.482 39.000 0.033 0.000 1.125 102 F HN 0.028 nan 8.300 nan 0.000 0.549 103 P HA 0.051 nan 4.420 nan 0.000 0.273 103 P C 0.487 177.795 177.300 0.014 0.000 1.319 103 P CA 0.100 63.180 63.100 -0.032 0.000 0.885 103 P CB 0.602 32.224 31.700 -0.131 0.000 1.015 104 V N 2.151 122.086 119.914 0.035 0.000 2.599 104 V HA 0.229 4.348 4.120 -0.002 0.000 0.237 104 V C 1.412 177.518 176.094 0.021 0.000 1.081 104 V CA 0.944 63.250 62.300 0.010 0.000 1.107 104 V CB -1.493 30.308 31.823 -0.037 0.000 0.808 104 V HN 0.274 nan 8.190 nan 0.000 0.486 105 A N 1.906 124.740 122.820 0.022 0.000 2.900 105 A HA 0.327 4.646 4.320 -0.002 0.000 0.246 105 A C 0.697 178.302 177.584 0.034 0.000 1.725 105 A CA 0.732 52.782 52.037 0.023 0.000 1.400 105 A CB -1.428 17.584 19.000 0.021 0.000 0.973 105 A HN 0.960 nan 8.150 nan 0.000 0.635 106 E N -1.610 118.618 120.200 0.048 0.000 3.083 106 E HA 0.385 4.734 4.350 -0.002 0.000 0.168 106 E C -0.463 176.181 176.600 0.073 0.000 0.934 106 E CA -0.267 56.168 56.400 0.058 0.000 1.361 106 E CB -0.186 29.554 29.700 0.067 0.000 1.032 106 E HN 0.192 nan 8.360 nan 0.000 0.447 107 V N 0.985 120.939 119.914 0.067 0.000 2.823 107 V HA 0.657 4.775 4.120 -0.002 0.000 0.312 107 V C 0.097 176.220 176.094 0.049 0.000 1.072 107 V CA -0.057 62.288 62.300 0.075 0.000 0.937 107 V CB 2.058 33.941 31.823 0.100 0.000 1.013 107 V HN 0.488 nan 8.190 nan 0.000 0.430 108 T N 1.993 116.576 114.554 0.048 0.000 2.732 108 T HA 0.235 4.584 4.350 -0.002 0.000 0.287 108 T C 0.823 175.538 174.700 0.025 0.000 0.993 108 T CA 0.228 62.349 62.100 0.033 0.000 0.966 108 T CB 0.961 69.849 68.868 0.034 0.000 1.047 108 T HN 1.173 nan 8.240 nan 0.000 0.527 109 S N -1.372 114.338 115.700 0.016 0.000 2.583 109 S HA 0.222 4.691 4.470 -0.002 0.000 0.239 109 S C 0.888 175.493 174.600 0.009 0.000 0.966 109 S CA -0.106 58.098 58.200 0.007 0.000 0.973 109 S CB -0.754 62.447 63.200 0.002 0.000 0.794 109 S HN 0.995 nan 8.310 nan 0.000 0.463 110 T N -2.704 111.861 114.554 0.018 0.000 3.399 110 T HA 0.317 4.666 4.350 -0.002 0.000 0.305 110 T C -0.616 174.102 174.700 0.030 0.000 0.983 110 T CA -0.491 61.620 62.100 0.019 0.000 0.967 110 T CB 0.194 69.075 68.868 0.021 0.000 1.186 110 T HN 0.080 nan 8.240 nan 0.000 0.504 111 D N 1.804 122.226 120.400 0.035 0.000 2.268 111 D HA 0.394 5.032 4.640 -0.002 0.000 0.249 111 D C -0.320 176.010 176.300 0.049 0.000 1.008 111 D CA -0.524 53.509 54.000 0.054 0.000 0.939 111 D CB 1.726 42.570 40.800 0.073 0.000 1.170 111 D HN 0.184 nan 8.370 nan 0.000 0.468 112 K N 1.634 122.083 120.400 0.082 0.000 2.266 112 K HA 0.403 4.722 4.320 -0.002 0.000 0.274 112 K C -0.290 176.390 176.600 0.133 0.000 1.090 112 K CA -0.328 56.007 56.287 0.079 0.000 0.925 112 K CB 0.828 33.442 32.500 0.191 0.000 1.225 112 K HN 0.249 nan 8.250 nan 0.000 0.458 113 I N 3.757 124.373 120.570 0.076 0.000 2.385 113 I HA 0.282 4.451 4.170 -0.002 0.000 0.294 113 I C -0.200 175.989 176.117 0.120 0.000 0.988 113 I CA -0.695 60.680 61.300 0.124 0.000 1.265 113 I CB 0.926 38.980 38.000 0.090 0.000 1.388 113 I HN 0.363 nan 8.210 nan 0.000 0.480 114 L N 7.400 128.723 121.223 0.166 0.000 2.356 114 L HA 0.601 4.939 4.340 -0.002 0.000 0.277 114 L C -0.993 175.944 176.870 0.112 0.000 0.996 114 L CA -0.562 54.360 54.840 0.136 0.000 0.822 114 L CB 1.524 43.646 42.059 0.106 0.000 1.256 114 L HN 0.570 nan 8.230 nan 0.000 0.413 115 I N 5.974 126.582 120.570 0.065 0.000 2.410 115 I HA 0.398 4.566 4.170 -0.002 0.000 0.286 115 I C -0.525 175.594 176.117 0.003 0.000 1.009 115 I CA -0.393 60.934 61.300 0.045 0.000 1.111 115 I CB 2.042 40.037 38.000 -0.008 0.000 1.262 115 I HN 0.457 nan 8.210 nan 0.000 0.443 116 I N 5.279 125.859 120.570 0.017 0.000 2.404 116 I HA 0.659 4.828 4.170 -0.002 0.000 0.293 116 I C 0.439 176.553 176.117 -0.006 0.000 0.992 116 I CA -0.271 61.026 61.300 -0.004 0.000 1.149 116 I CB 1.944 39.954 38.000 0.017 0.000 1.315 116 I HN 0.633 nan 8.210 nan 0.000 0.446 117 G N 3.150 111.908 108.800 -0.070 0.000 2.694 117 G HA2 0.823 4.782 3.960 -0.002 0.000 0.290 117 G HA3 0.823 4.782 3.960 -0.002 0.000 0.290 117 G C -1.260 173.529 174.900 -0.184 0.000 1.386 117 G CA -0.933 44.119 45.100 -0.080 0.000 0.872 117 G HN 0.840 nan 8.290 nan 0.000 0.475 118 G N -1.563 107.130 108.800 -0.178 0.000 2.752 118 G HA2 0.719 4.677 3.960 -0.002 0.000 0.298 118 G HA3 0.719 4.677 3.960 -0.002 0.000 0.298 118 G C 0.387 175.198 174.900 -0.148 0.000 1.434 118 G CA 0.884 45.818 45.100 -0.277 0.000 1.004 118 G HN 2.136 nan 8.290 nan 0.000 0.560 119 G N 1.109 109.809 108.800 -0.166 0.000 2.596 119 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.295 119 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.295 119 G C 1.385 176.399 174.900 0.191 0.000 1.240 119 G CA 1.152 46.338 45.100 0.145 0.000 0.985 119 G HN 1.966 nan 8.290 nan 0.000 0.555 120 I N -0.144 120.529 120.570 0.172 0.000 3.456 120 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 120 I C 1.976 178.189 176.117 0.159 0.000 1.307 120 I CA 1.274 62.678 61.300 0.174 0.000 1.333 120 I CB -0.756 37.339 38.000 0.159 0.000 1.032 120 I HN 0.553 nan 8.210 nan 0.000 0.506 121 G N 0.835 109.715 108.800 0.133 0.000 2.838 121 G HA2 0.069 4.028 3.960 -0.002 0.000 0.210 121 G HA3 0.069 4.028 3.960 -0.002 0.000 0.210 121 G C 1.404 176.402 174.900 0.164 0.000 1.153 121 G CA 0.209 45.393 45.100 0.139 0.000 0.778 121 G HN 0.299 nan 8.290 nan 0.000 0.539 122 V N 1.686 121.692 119.914 0.154 0.000 2.358 122 V HA -0.078 4.040 4.120 -0.002 0.000 0.246 122 V C 0.339 176.609 176.094 0.293 0.000 1.047 122 V CA 1.843 64.260 62.300 0.195 0.000 1.035 122 V CB -0.793 31.143 31.823 0.189 0.000 0.658 122 V HN 0.219 nan 8.190 nan 0.000 0.452 123 P HA -0.157 nan 4.420 nan 0.000 0.216 123 P C -1.209 176.249 177.300 0.263 0.000 1.157 123 P CA 2.090 65.342 63.100 0.253 0.000 0.880 123 P CB -1.309 30.523 31.700 0.220 0.000 0.791 124 P HA -0.095 nan 4.420 nan 0.000 0.222 124 P C 1.380 178.838 177.300 0.264 0.000 1.147 124 P CA 1.246 64.517 63.100 0.285 0.000 0.790 124 P CB -0.479 31.423 31.700 0.337 0.000 0.780 125 L N -2.233 119.151 121.223 0.269 0.000 2.362 125 L HA -0.122 4.216 4.340 -0.002 0.000 0.219 125 L C 2.743 179.743 176.870 0.216 0.000 1.134 125 L CA 0.869 55.826 54.840 0.195 0.000 0.807 125 L CB -1.063 41.146 42.059 0.249 0.000 0.927 125 L HN -0.061 nan 8.230 nan 0.000 0.447 126 Y N 1.454 121.752 120.300 -0.002 0.000 2.184 126 Y HA -0.244 4.305 4.550 -0.002 0.000 0.290 126 Y C 2.520 178.224 175.900 -0.327 0.000 1.129 126 Y CA 1.799 59.665 58.100 -0.390 0.000 1.144 126 Y CB -0.096 38.093 38.460 -0.451 0.000 0.995 126 Y HN 0.138 nan 8.280 nan 0.000 0.513 127 E N 0.322 120.304 120.200 -0.362 0.000 2.268 127 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 127 E C 2.223 178.575 176.600 -0.414 0.000 0.995 127 E CA 0.921 56.996 56.400 -0.542 0.000 0.836 127 E CB -0.564 28.847 29.700 -0.482 0.000 0.763 127 E HN 0.616 nan 8.360 nan 0.000 0.491 128 L N -0.486 120.569 121.223 -0.280 0.000 2.027 128 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 128 L C 2.246 178.913 176.870 -0.339 0.000 1.074 128 L CA 1.399 56.040 54.840 -0.332 0.000 0.745 128 L CB -0.474 41.306 42.059 -0.465 0.000 0.898 128 L HN 0.308 nan 8.230 nan 0.000 0.433 129 A N -0.135 122.525 122.820 -0.266 0.000 1.902 129 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 129 A C 2.205 179.633 177.584 -0.260 0.000 1.181 129 A CA 1.739 53.659 52.037 -0.196 0.000 0.623 129 A CB -0.382 18.600 19.000 -0.029 0.000 0.818 129 A HN 0.387 nan 8.150 nan 0.000 0.443 130 K N -1.056 119.102 120.400 -0.404 0.000 2.103 130 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 130 K C 2.283 178.700 176.600 -0.304 0.000 1.048 130 K CA 1.689 57.728 56.287 -0.412 0.000 0.930 130 K CB -0.104 32.021 32.500 -0.624 0.000 0.716 130 K HN 0.455 nan 8.250 nan 0.000 0.444 131 Q N 0.610 120.231 119.800 -0.298 0.000 2.187 131 Q HA 0.058 4.397 4.340 -0.002 0.000 0.199 131 Q C 1.718 177.620 176.000 -0.163 0.000 0.957 131 Q CA 0.878 56.554 55.803 -0.212 0.000 0.857 131 Q CB 0.235 28.859 28.738 -0.191 0.000 0.929 131 Q HN 0.246 nan 8.270 nan 0.000 0.453 132 L N -0.108 121.004 121.223 -0.185 0.000 2.341 132 L HA -0.008 4.330 4.340 -0.002 0.000 0.214 132 L C 2.171 178.977 176.870 -0.107 0.000 1.115 132 L CA 0.704 55.457 54.840 -0.144 0.000 0.820 132 L CB -0.216 41.736 42.059 -0.179 0.000 0.944 132 L HN 0.324 nan 8.230 nan 0.000 0.452 133 E N 1.033 121.162 120.200 -0.118 0.000 2.107 133 E HA -0.255 4.094 4.350 -0.002 0.000 0.191 133 E C 2.060 178.614 176.600 -0.077 0.000 0.982 133 E CA 0.870 57.216 56.400 -0.090 0.000 0.809 133 E CB 0.202 29.841 29.700 -0.101 0.000 0.756 133 E HN 0.284 nan 8.360 nan 0.000 0.459 134 K N -0.251 120.096 120.400 -0.088 0.000 2.442 134 K HA -0.067 4.252 4.320 -0.002 0.000 0.198 134 K C 1.460 178.031 176.600 -0.049 0.000 1.042 134 K CA 1.361 57.607 56.287 -0.068 0.000 0.958 134 K CB 0.203 32.658 32.500 -0.075 0.000 0.766 134 K HN 0.062 nan 8.250 nan 0.000 0.474 135 T N -1.366 113.158 114.554 -0.050 0.000 2.925 135 T HA 0.201 4.549 4.350 -0.002 0.000 0.245 135 T C 1.137 175.822 174.700 -0.026 0.000 1.025 135 T CA 0.799 62.879 62.100 -0.033 0.000 1.149 135 T CB 0.569 69.418 68.868 -0.031 0.000 0.866 135 T HN 0.486 nan 8.240 nan 0.000 0.437 136 G N -0.244 108.537 108.800 -0.032 0.000 2.725 136 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.100 136 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.100 136 G C 0.355 175.240 174.900 -0.026 0.000 2.315 136 G CA -0.130 44.955 45.100 -0.025 0.000 1.153 136 G HN 0.506 nan 8.290 nan 0.000 0.325 137 C N 2.281 121.569 119.300 -0.020 0.000 2.767 137 C HA 0.471 4.930 4.460 -0.002 0.000 0.353 137 C C 1.480 176.448 174.990 -0.037 0.000 1.376 137 C CA 0.142 59.146 59.018 -0.023 0.000 2.284 137 C CB -0.214 27.520 27.740 -0.009 0.000 2.535 137 C HN 0.642 nan 8.230 nan 0.000 0.745 138 Q N 0.990 120.759 119.800 -0.053 0.000 2.485 138 Q HA 0.022 4.361 4.340 -0.002 0.000 0.348 138 Q C -0.607 175.339 176.000 -0.089 0.000 1.097 138 Q CA 1.216 56.964 55.803 -0.093 0.000 1.079 138 Q CB 0.187 28.835 28.738 -0.149 0.000 1.108 138 Q HN 0.553 nan 8.270 nan 0.000 0.400 139 M N 1.945 121.488 119.600 -0.095 0.000 2.213 139 M HA 0.221 4.699 4.480 -0.002 0.000 0.286 139 M C -0.833 175.419 176.300 -0.080 0.000 1.008 139 M CA -0.387 54.873 55.300 -0.067 0.000 0.937 139 M CB 2.507 35.085 32.600 -0.037 0.000 1.600 139 M HN 0.473 nan 8.290 nan 0.000 0.450 140 T N 4.945 119.455 114.554 -0.073 0.000 2.864 140 T HA 0.564 4.912 4.350 -0.002 0.000 0.310 140 T C -0.815 173.883 174.700 -0.004 0.000 1.040 140 T CA -0.657 61.410 62.100 -0.054 0.000 0.977 140 T CB 0.189 68.998 68.868 -0.100 0.000 0.976 140 T HN 0.461 nan 8.240 nan 0.000 0.459 141 I N 6.226 126.776 120.570 -0.033 0.000 2.331 141 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 141 I C -0.120 175.937 176.117 -0.100 0.000 0.998 141 I CA -0.903 60.341 61.300 -0.093 0.000 1.267 141 I CB 1.066 38.936 38.000 -0.217 0.000 1.386 141 I HN 0.599 nan 8.210 nan 0.000 0.476 142 L N 7.075 128.246 121.223 -0.087 0.000 2.294 142 L HA 0.527 4.865 4.340 -0.002 0.000 0.283 142 L C -0.469 176.319 176.870 -0.136 0.000 1.015 142 L CA -0.366 54.434 54.840 -0.068 0.000 0.831 142 L CB 1.445 43.501 42.059 -0.004 0.000 1.217 142 L HN 0.374 nan 8.230 nan 0.000 0.420 143 L N 2.931 124.051 121.223 -0.172 0.000 2.322 143 L HA 0.746 5.085 4.340 -0.002 0.000 0.281 143 L C 0.396 177.088 176.870 -0.297 0.000 1.014 143 L CA -0.523 54.144 54.840 -0.288 0.000 0.815 143 L CB 1.950 43.826 42.059 -0.305 0.000 1.247 143 L HN 0.608 nan 8.230 nan 0.000 0.421 144 G N 1.915 110.437 108.800 -0.462 0.000 2.448 144 G HA2 0.782 4.741 3.960 -0.002 0.000 0.324 144 G HA3 0.782 4.741 3.960 -0.002 0.000 0.324 144 G C -1.468 173.059 174.900 -0.622 0.000 1.203 144 G CA -0.234 44.662 45.100 -0.341 0.000 0.954 144 G HN 0.288 nan 8.290 nan 0.000 0.480 145 F N -0.448 119.504 119.950 0.004 0.000 2.643 145 F HA 0.580 5.106 4.527 -0.002 0.000 0.314 145 F C 1.087 176.878 175.800 -0.015 0.000 1.096 145 F CA -0.353 57.651 58.000 0.006 0.000 0.953 145 F CB 2.078 41.081 39.000 0.005 0.000 1.345 145 F HN 0.588 nan 8.300 nan 0.000 0.468 146 A N 0.357 123.306 122.820 0.215 0.000 1.929 146 A HA 0.261 4.580 4.320 -0.002 0.000 0.216 146 A C 0.755 178.384 177.584 0.076 0.000 1.176 146 A CA 1.603 53.700 52.037 0.100 0.000 0.628 146 A CB -0.188 18.874 19.000 0.103 0.000 0.816 146 A HN 0.529 nan 8.150 nan 0.000 0.444 147 S N -2.779 112.978 115.700 0.094 0.000 2.588 147 S HA 0.323 4.792 4.470 -0.002 0.000 0.269 147 S C 0.418 175.012 174.600 -0.010 0.000 1.157 147 S CA -0.039 58.182 58.200 0.036 0.000 0.824 147 S CB 1.217 64.415 63.200 -0.003 0.000 1.126 147 S HN 0.275 nan 8.310 nan 0.000 0.464 148 E N 2.070 122.251 120.200 -0.033 0.000 2.153 148 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 148 E C 1.306 177.794 176.600 -0.187 0.000 0.988 148 E CA 1.283 57.608 56.400 -0.124 0.000 0.811 148 E CB -0.384 29.280 29.700 -0.059 0.000 0.746 148 E HN 0.713 nan 8.360 nan 0.000 0.466 149 N N -0.164 118.463 118.700 -0.122 0.000 2.348 149 N HA -0.124 4.615 4.740 -0.002 0.000 0.185 149 N C 1.526 176.985 175.510 -0.085 0.000 1.019 149 N CA 1.036 54.022 53.050 -0.107 0.000 0.880 149 N CB 0.306 38.720 38.487 -0.121 0.000 0.965 149 N HN 0.050 nan 8.380 nan 0.000 0.437 150 V N 0.451 120.293 119.914 -0.120 0.000 3.565 150 V HA 0.019 4.137 4.120 -0.002 0.000 0.260 150 V C 0.775 176.600 176.094 -0.448 0.000 1.231 150 V CA 0.028 62.252 62.300 -0.125 0.000 1.100 150 V CB 0.042 31.887 31.823 0.036 0.000 0.807 150 V HN 0.174 nan 8.190 nan 0.000 0.454 151 K N 2.572 122.516 120.400 -0.760 0.000 2.504 151 K HA 0.056 4.375 4.320 -0.002 0.000 0.278 151 K C -0.395 175.709 176.600 -0.826 0.000 1.025 151 K CA 0.422 55.864 56.287 -1.407 0.000 1.093 151 K CB 0.005 31.964 32.500 -0.902 0.000 0.873 151 K HN 0.577 nan 8.250 nan 0.000 0.483 152 I N 1.175 121.307 120.570 -0.730 0.000 3.042 152 I HA 0.263 4.431 4.170 -0.002 0.000 0.310 152 I C 0.364 176.486 176.117 0.008 0.000 1.117 152 I CA -1.310 59.866 61.300 -0.207 0.000 1.003 152 I CB 1.467 39.438 38.000 -0.048 0.000 1.228 152 I HN 0.732 nan 8.210 nan 0.000 0.443 153 L N 0.021 121.233 121.223 -0.019 0.000 4.555 153 L HA -0.268 4.071 4.340 -0.002 0.000 0.431 153 L C 1.750 178.697 176.870 0.128 0.000 1.136 153 L CA 1.307 56.145 54.840 -0.004 0.000 0.972 153 L CB -1.412 40.668 42.059 0.034 0.000 1.999 153 L HN 0.969 nan 8.230 nan 0.000 0.900 154 E N 0.972 121.218 120.200 0.078 0.000 2.038 154 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 154 E C 1.685 178.338 176.600 0.088 0.000 1.000 154 E CA 1.827 58.293 56.400 0.110 0.000 0.803 154 E CB 0.092 29.801 29.700 0.015 0.000 0.750 154 E HN 0.628 nan 8.360 nan 0.000 0.448 155 N N 1.076 119.779 118.700 0.004 0.000 2.137 155 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 155 N C 1.561 177.066 175.510 -0.008 0.000 1.017 155 N CA 1.701 54.747 53.050 -0.006 0.000 0.859 155 N CB -0.282 38.180 38.487 -0.041 0.000 1.002 155 N HN 0.485 nan 8.380 nan 0.000 0.428 156 E N -0.883 119.271 120.200 -0.077 0.000 2.385 156 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 156 E C 1.325 177.908 176.600 -0.028 0.000 1.013 156 E CA 0.231 56.558 56.400 -0.122 0.000 0.866 156 E CB -0.491 28.977 29.700 -0.388 0.000 0.832 156 E HN 0.278 nan 8.360 nan 0.000 0.500 157 F N 3.050 122.984 119.950 -0.028 0.000 2.187 157 F HA -0.069 4.458 4.527 -0.001 0.000 0.295 157 F C 2.611 178.443 175.800 0.053 0.000 1.091 157 F CA 1.588 59.624 58.000 0.061 0.000 1.308 157 F CB -0.136 38.888 39.000 0.040 0.000 1.030 157 F HN 0.021 nan 8.300 nan 0.000 0.487 158 S N -1.365 114.476 115.700 0.236 0.000 2.522 158 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 158 S C 1.422 176.078 174.600 0.093 0.000 0.986 158 S CA 0.640 58.924 58.200 0.140 0.000 0.929 158 S CB -0.833 62.431 63.200 0.107 0.000 0.769 158 S HN 0.463 nan 8.310 nan 0.000 0.529 159 N N 0.563 119.314 118.700 0.085 0.000 2.370 159 N HA 0.243 4.982 4.740 -0.002 0.000 0.198 159 N C -0.741 174.796 175.510 0.046 0.000 1.156 159 N CA -0.079 53.001 53.050 0.051 0.000 0.839 159 N CB 0.048 38.558 38.487 0.037 0.000 0.989 159 N HN 0.422 nan 8.380 nan 0.000 0.468 160 L N 1.346 122.607 121.223 0.063 0.000 2.317 160 L HA 0.357 4.696 4.340 -0.002 0.000 0.281 160 L C 0.205 177.089 176.870 0.024 0.000 1.024 160 L CA -0.779 54.083 54.840 0.037 0.000 0.810 160 L CB 1.762 43.854 42.059 0.054 0.000 1.240 160 L HN -0.100 nan 8.230 nan 0.000 0.427 161 K N 2.107 122.507 120.400 -0.000 0.000 2.180 161 K HA 0.104 4.422 4.320 -0.002 0.000 0.251 161 K C 0.609 177.202 176.600 -0.010 0.000 1.014 161 K CA -0.271 56.012 56.287 -0.006 0.000 0.913 161 K CB 0.206 32.697 32.500 -0.015 0.000 1.008 161 K HN 0.835 nan 8.250 nan 0.000 0.490 162 N N -1.718 116.973 118.700 -0.015 0.000 2.686 162 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 162 N C -0.988 174.505 175.510 -0.028 0.000 1.082 162 N CA 0.332 53.367 53.050 -0.026 0.000 0.725 162 N CB -1.670 36.797 38.487 -0.033 0.000 1.009 162 N HN 0.114 nan 8.380 nan 0.000 0.545 163 V N 0.571 120.481 119.914 -0.007 0.000 2.555 163 V HA 0.466 4.584 4.120 -0.002 0.000 0.302 163 V C 0.350 176.446 176.094 0.003 0.000 1.038 163 V CA -0.367 61.939 62.300 0.009 0.000 0.887 163 V CB 2.088 33.950 31.823 0.065 0.000 0.991 163 V HN 0.288 nan 8.190 nan 0.000 0.434 164 T N 5.955 120.500 114.554 -0.014 0.000 2.833 164 T HA 0.504 4.853 4.350 -0.002 0.000 0.297 164 T C -0.685 174.012 174.700 -0.006 0.000 1.015 164 T CA -0.243 61.847 62.100 -0.016 0.000 0.963 164 T CB 1.036 69.876 68.868 -0.048 0.000 0.955 164 T HN 0.367 nan 8.240 nan 0.000 0.449 165 L N 3.658 124.887 121.223 0.010 0.000 2.295 165 L HA 0.715 5.054 4.340 -0.002 0.000 0.285 165 L C -0.639 176.235 176.870 0.006 0.000 1.035 165 L CA -0.292 54.546 54.840 -0.004 0.000 0.806 165 L CB 0.840 42.913 42.059 0.023 0.000 1.214 165 L HN 0.362 nan 8.230 nan 0.000 0.426 166 K N 4.967 125.362 120.400 -0.008 0.000 2.463 166 K HA 0.626 4.945 4.320 -0.002 0.000 0.255 166 K C -1.358 175.254 176.600 0.020 0.000 0.942 166 K CA -0.159 56.136 56.287 0.013 0.000 0.814 166 K CB 1.572 34.083 32.500 0.018 0.000 1.122 166 K HN 0.425 nan 8.250 nan 0.000 0.425 167 I N 2.059 122.670 120.570 0.069 0.000 2.460 167 I HA 0.701 4.870 4.170 -0.002 0.000 0.298 167 I C -0.297 175.886 176.117 0.111 0.000 0.989 167 I CA -0.477 60.904 61.300 0.134 0.000 1.173 167 I CB 2.052 40.233 38.000 0.301 0.000 1.338 167 I HN 0.632 nan 8.210 nan 0.000 0.456 168 A N 2.940 125.826 122.820 0.111 0.000 2.454 168 A HA 0.954 5.273 4.320 -0.002 0.000 0.302 168 A C -0.837 176.813 177.584 0.109 0.000 1.079 168 A CA -0.529 51.551 52.037 0.073 0.000 0.731 168 A CB 1.545 20.558 19.000 0.023 0.000 1.299 168 A HN 0.686 nan 8.150 nan 0.000 0.413 169 T N -0.326 114.269 114.554 0.068 0.000 3.011 169 T HA 0.425 4.774 4.350 -0.002 0.000 0.303 169 T C -0.397 174.281 174.700 -0.036 0.000 0.997 169 T CA -0.671 61.468 62.100 0.066 0.000 1.007 169 T CB 1.445 70.389 68.868 0.127 0.000 1.017 169 T HN 0.443 nan 8.240 nan 0.000 0.443 170 D N 2.162 122.491 120.400 -0.118 0.000 2.137 170 D HA -0.138 4.500 4.640 -0.002 0.000 0.193 170 D C 1.143 177.390 176.300 -0.089 0.000 0.993 170 D CA 1.600 55.465 54.000 -0.225 0.000 0.846 170 D CB 0.210 40.850 40.800 -0.267 0.000 0.990 170 D HN 0.687 nan 8.370 nan 0.000 0.448 171 D N -0.468 119.909 120.400 -0.038 0.000 2.943 171 D HA 0.061 4.700 4.640 -0.002 0.000 0.282 171 D C 1.314 177.614 176.300 0.000 0.000 1.148 171 D CA 0.290 54.283 54.000 -0.011 0.000 1.006 171 D CB -0.290 40.509 40.800 -0.003 0.000 1.168 171 D HN 0.095 nan 8.370 nan 0.000 0.450 172 G N 2.066 110.869 108.800 0.005 0.000 2.789 172 G HA2 0.158 4.116 3.960 -0.002 0.000 0.281 172 G HA3 0.158 4.116 3.960 -0.002 0.000 0.281 172 G C 0.098 175.021 174.900 0.039 0.000 0.708 172 G CA -0.033 45.072 45.100 0.010 0.000 2.067 172 G HN -0.058 nan 8.290 nan 0.000 0.554 173 S N 0.663 116.386 115.700 0.039 0.000 2.549 173 S HA 0.153 4.622 4.470 -0.002 0.000 0.286 173 S C 0.200 174.869 174.600 0.115 0.000 1.314 173 S CA -0.059 58.176 58.200 0.059 0.000 1.062 173 S CB 1.221 64.434 63.200 0.021 0.000 0.865 173 S HN 0.706 nan 8.310 nan 0.000 0.498 174 Y N 2.306 122.605 120.300 -0.002 0.000 3.199 174 Y HA 0.415 4.963 4.550 -0.002 0.000 0.211 174 Y C 1.206 177.110 175.900 0.006 0.000 0.959 174 Y CA 0.626 58.724 58.100 -0.003 0.000 1.528 174 Y CB -0.423 38.032 38.460 -0.007 0.000 1.487 174 Y HN 0.703 nan 8.280 nan 0.000 0.403 175 G N 0.257 108.991 108.800 -0.110 0.000 3.182 175 G HA2 0.281 4.240 3.960 -0.002 0.000 0.167 175 G HA3 0.281 4.240 3.960 -0.002 0.000 0.167 175 G C -0.696 174.157 174.900 -0.078 0.000 1.537 175 G CA -0.042 44.950 45.100 -0.179 0.000 1.046 175 G HN 0.118 nan 8.290 nan 0.000 0.580 176 T N 1.090 115.626 114.554 -0.030 0.000 2.799 176 T HA 0.295 4.644 4.350 -0.002 0.000 0.296 176 T C 0.368 175.067 174.700 -0.001 0.000 0.947 176 T CA -0.031 62.060 62.100 -0.016 0.000 1.141 176 T CB 1.002 69.869 68.868 -0.001 0.000 0.891 176 T HN 0.497 nan 8.240 nan 0.000 0.533 177 K N 2.974 123.371 120.400 -0.006 0.000 2.436 177 K HA 0.411 4.729 4.320 -0.002 0.000 0.282 177 K C 0.720 177.319 176.600 -0.003 0.000 1.044 177 K CA 0.693 56.977 56.287 -0.004 0.000 1.028 177 K CB -0.460 32.038 32.500 -0.003 0.000 0.919 177 K HN 0.875 nan 8.250 nan 0.000 0.474 178 G N 2.611 111.390 108.800 -0.035 0.000 2.270 178 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.268 178 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.268 178 G C -1.504 173.307 174.900 -0.149 0.000 1.312 178 G CA -0.782 44.294 45.100 -0.040 0.000 1.050 178 G HN 0.734 nan 8.290 nan 0.000 0.474 179 H N -1.255 117.828 119.070 0.022 0.000 2.559 179 H HA 0.539 5.093 4.556 -0.003 0.000 0.343 179 H C 1.699 177.034 175.328 0.011 0.000 1.209 179 H CA 0.026 56.084 56.048 0.017 0.000 1.287 179 H CB 1.648 31.419 29.762 0.016 0.000 1.650 179 H HN 0.375 nan 8.280 nan 0.000 0.567 180 V N 0.543 120.537 119.914 0.133 0.000 2.720 180 V HA -0.168 3.951 4.120 -0.002 0.000 0.256 180 V C 2.292 178.435 176.094 0.082 0.000 1.082 180 V CA 2.033 64.375 62.300 0.070 0.000 1.101 180 V CB -1.146 30.699 31.823 0.037 0.000 0.693 180 V HN 1.030 nan 8.190 nan 0.000 0.479 181 G N -0.205 108.652 108.800 0.096 0.000 2.450 181 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.220 181 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.220 181 G C 1.571 176.503 174.900 0.053 0.000 1.130 181 G CA 0.998 46.136 45.100 0.063 0.000 0.760 181 G HN 0.466 nan 8.290 nan 0.000 0.557 182 M N -0.186 119.454 119.600 0.066 0.000 2.132 182 M HA 0.119 4.597 4.480 -0.002 0.000 0.263 182 M C 2.481 178.807 176.300 0.043 0.000 1.065 182 M CA 0.960 56.289 55.300 0.049 0.000 1.122 182 M CB -0.296 32.337 32.600 0.055 0.000 1.365 182 M HN 0.146 nan 8.290 nan 0.000 0.411 183 L N -0.531 120.722 121.223 0.051 0.000 2.093 183 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 183 L C 2.545 179.455 176.870 0.067 0.000 1.085 183 L CA 1.045 55.918 54.840 0.054 0.000 0.755 183 L CB -0.586 41.504 42.059 0.051 0.000 0.904 183 L HN 0.377 nan 8.230 nan 0.000 0.435 184 M N -0.351 119.294 119.600 0.076 0.000 2.202 184 M HA -0.223 4.256 4.480 -0.002 0.000 0.262 184 M C 2.106 178.429 176.300 0.039 0.000 1.063 184 M CA 1.461 56.820 55.300 0.098 0.000 1.097 184 M CB -0.554 32.119 32.600 0.122 0.000 1.382 184 M HN 0.357 nan 8.290 nan 0.000 0.413 185 N N 0.619 119.328 118.700 0.015 0.000 2.244 185 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 185 N C 1.286 176.792 175.510 -0.006 0.000 1.016 185 N CA 1.209 54.251 53.050 -0.013 0.000 0.866 185 N CB 0.085 38.567 38.487 -0.008 0.000 0.980 185 N HN 0.496 nan 8.380 nan 0.000 0.430 186 E N 0.681 120.892 120.200 0.018 0.000 2.112 186 E HA -0.043 4.305 4.350 -0.002 0.000 0.190 186 E C 0.851 177.473 176.600 0.036 0.000 0.979 186 E CA 0.144 56.560 56.400 0.027 0.000 0.814 186 E CB -0.095 29.630 29.700 0.041 0.000 0.762 186 E HN 0.529 nan 8.360 nan 0.000 0.460 187 I N 0.623 121.221 120.570 0.047 0.000 2.741 187 I HA -0.047 4.122 4.170 -0.002 0.000 0.288 187 I C 0.682 176.746 176.117 -0.088 0.000 1.192 187 I CA 0.129 61.458 61.300 0.047 0.000 1.426 187 I CB 0.654 38.688 38.000 0.055 0.000 1.367 187 I HN -0.163 nan 8.210 nan 0.000 0.563 188 D N 6.173 126.576 120.400 0.004 0.000 2.269 188 D HA 0.026 4.665 4.640 -0.002 0.000 0.220 188 D C 0.846 177.096 176.300 -0.083 0.000 0.962 188 D CA 0.368 54.357 54.000 -0.020 0.000 0.884 188 D CB 0.015 40.858 40.800 0.071 0.000 1.023 188 D HN 0.563 nan 8.370 nan 0.000 0.484 189 F N 1.031 121.003 119.950 0.037 0.000 2.668 189 F HA 0.272 4.798 4.527 -0.001 0.000 0.338 189 F C 0.295 176.125 175.800 0.050 0.000 1.194 189 F CA -0.714 57.309 58.000 0.038 0.000 1.385 189 F CB -0.027 38.995 39.000 0.035 0.000 1.088 189 F HN -0.256 nan 8.300 nan 0.000 0.624 190 E N 1.691 121.968 120.200 0.127 0.000 2.044 190 E HA 0.306 4.654 4.350 -0.002 0.000 0.282 190 E C -0.874 175.828 176.600 0.169 0.000 1.031 190 E CA -0.524 55.906 56.400 0.051 0.000 0.824 190 E CB 0.949 30.693 29.700 0.073 0.000 1.076 190 E HN 0.694 nan 8.360 nan 0.000 0.395 191 V N 3.913 123.864 119.914 0.061 0.000 2.614 191 V HA 0.066 4.185 4.120 -0.002 0.000 0.291 191 V C 0.379 176.543 176.094 0.117 0.000 1.049 191 V CA 0.548 62.953 62.300 0.174 0.000 1.038 191 V CB 1.523 33.391 31.823 0.074 0.000 0.980 191 V HN 0.791 nan 8.190 nan 0.000 0.481 192 D N 4.152 124.629 120.400 0.128 0.000 2.423 192 D HA 0.487 5.125 4.640 -0.002 0.000 0.208 192 D C 0.198 176.536 176.300 0.063 0.000 1.068 192 D CA 0.892 54.944 54.000 0.087 0.000 0.860 192 D CB 0.573 41.429 40.800 0.094 0.000 0.992 192 D HN 0.880 nan 8.370 nan 0.000 0.504 193 A N 0.183 123.046 122.820 0.072 0.000 2.574 193 A HA 0.639 4.958 4.320 -0.002 0.000 0.297 193 A C -1.918 175.668 177.584 0.003 0.000 1.062 193 A CA -0.584 51.475 52.037 0.038 0.000 0.686 193 A CB 1.137 20.233 19.000 0.160 0.000 1.285 193 A HN 0.147 nan 8.150 nan 0.000 0.403 194 L N 1.096 122.234 121.223 -0.142 0.000 2.401 194 L HA 0.763 5.102 4.340 -0.002 0.000 0.266 194 L C -1.940 174.840 176.870 -0.149 0.000 0.991 194 L CA -0.690 54.078 54.840 -0.120 0.000 0.818 194 L CB 2.148 44.041 42.059 -0.276 0.000 1.321 194 L HN 0.796 nan 8.230 nan 0.000 0.413 195 Y N 1.486 121.810 120.300 0.040 0.000 2.346 195 Y HA 0.578 5.127 4.550 -0.002 0.000 0.332 195 Y C -0.197 175.727 175.900 0.039 0.000 0.985 195 Y CA -0.629 57.501 58.100 0.049 0.000 1.112 195 Y CB 2.458 40.762 38.460 -0.261 0.000 1.170 195 Y HN 0.398 nan 8.280 nan 0.000 0.447 196 T N 1.377 116.106 114.554 0.291 0.000 2.906 196 T HA 0.620 4.969 4.350 -0.002 0.000 0.295 196 T C -1.438 173.445 174.700 0.307 0.000 1.061 196 T CA -0.788 61.446 62.100 0.222 0.000 1.000 196 T CB 1.916 70.872 68.868 0.147 0.000 1.103 196 T HN 0.705 nan 8.240 nan 0.000 0.486 197 C N 1.613 121.048 119.300 0.225 0.000 2.924 197 C HA 0.791 5.250 4.460 -0.002 0.000 0.400 197 C C 0.216 175.289 174.990 0.139 0.000 1.032 197 C CA 0.569 59.721 59.018 0.223 0.000 1.236 197 C CB -0.020 27.907 27.740 0.312 0.000 1.660 197 C HN 1.405 nan 8.230 nan 0.000 0.510 198 G N 2.792 111.660 108.800 0.114 0.000 2.356 198 G HA2 0.707 4.666 3.960 -0.002 0.000 0.281 198 G HA3 0.707 4.666 3.960 -0.002 0.000 0.281 198 G C -0.582 174.363 174.900 0.075 0.000 1.246 198 G CA 0.157 45.305 45.100 0.080 0.000 0.889 198 G HN 1.731 nan 8.290 nan 0.000 0.486 199 A N 0.437 123.296 122.820 0.064 0.000 2.498 199 A HA 0.580 4.899 4.320 -0.002 0.000 0.239 199 A C -0.801 176.818 177.584 0.058 0.000 1.068 199 A CA 0.036 52.110 52.037 0.062 0.000 0.766 199 A CB 0.099 19.138 19.000 0.064 0.000 1.003 199 A HN 0.318 nan 8.150 nan 0.000 0.497 200 P HA -0.251 nan 4.420 nan 0.000 0.217 200 P C 1.612 178.934 177.300 0.037 0.000 1.151 200 P CA 2.420 65.546 63.100 0.044 0.000 0.849 200 P CB 0.176 31.898 31.700 0.036 0.000 0.787 201 A N -1.045 121.795 122.820 0.034 0.000 1.898 201 A HA -0.183 4.135 4.320 -0.002 0.000 0.216 201 A C 2.195 179.793 177.584 0.024 0.000 1.181 201 A CA 1.637 53.687 52.037 0.021 0.000 0.620 201 A CB -1.396 17.613 19.000 0.015 0.000 0.819 201 A HN 0.112 nan 8.150 nan 0.000 0.442 202 M N -0.235 119.390 119.600 0.040 0.000 2.132 202 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 202 M C 1.891 178.225 176.300 0.056 0.000 1.065 202 M CA 1.515 56.844 55.300 0.048 0.000 1.122 202 M CB -0.515 32.118 32.600 0.055 0.000 1.365 202 M HN 0.433 nan 8.290 nan 0.000 0.411 203 L N 0.028 121.287 121.223 0.061 0.000 2.131 203 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 203 L C 2.508 179.415 176.870 0.061 0.000 1.092 203 L CA 1.259 56.142 54.840 0.071 0.000 0.759 203 L CB -0.778 41.328 42.059 0.077 0.000 0.903 203 L HN 0.349 nan 8.230 nan 0.000 0.435 204 K N 0.533 120.959 120.400 0.043 0.000 2.097 204 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 204 K C 2.188 178.806 176.600 0.031 0.000 1.050 204 K CA 1.180 57.486 56.287 0.030 0.000 0.938 204 K CB -0.037 32.473 32.500 0.016 0.000 0.718 204 K HN 0.242 nan 8.250 nan 0.000 0.442 205 A N 0.519 123.358 122.820 0.032 0.000 1.898 205 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 205 A C 2.195 179.820 177.584 0.069 0.000 1.181 205 A CA 1.514 53.569 52.037 0.031 0.000 0.620 205 A CB -0.567 18.447 19.000 0.023 0.000 0.819 205 A HN 0.157 nan 8.150 nan 0.000 0.442 206 V N -0.121 119.856 119.914 0.106 0.000 2.295 206 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 206 V C 3.020 179.242 176.094 0.212 0.000 1.049 206 V CA 1.932 64.347 62.300 0.192 0.000 1.024 206 V CB -1.241 30.664 31.823 0.138 0.000 0.648 206 V HN 0.591 nan 8.190 nan 0.000 0.447 207 A N -0.315 122.576 122.820 0.119 0.000 2.015 207 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 207 A C 2.315 179.938 177.584 0.066 0.000 1.163 207 A CA 2.019 54.111 52.037 0.091 0.000 0.646 207 A CB -0.392 18.642 19.000 0.056 0.000 0.806 207 A HN 0.559 nan 8.150 nan 0.000 0.448 208 K N -0.518 119.908 120.400 0.043 0.000 2.076 208 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 208 K C 1.969 178.546 176.600 -0.038 0.000 1.051 208 K CA 1.064 57.351 56.287 0.000 0.000 0.949 208 K CB -0.077 32.417 32.500 -0.010 0.000 0.726 208 K HN 0.132 nan 8.250 nan 0.000 0.443 209 K N -0.013 120.349 120.400 -0.063 0.000 2.097 209 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 209 K C 0.518 176.871 176.600 -0.411 0.000 1.050 209 K CA 1.256 57.387 56.287 -0.259 0.000 0.938 209 K CB 0.081 32.369 32.500 -0.354 0.000 0.718 209 K HN 0.265 nan 8.250 nan 0.000 0.442 210 Y N 1.667 121.948 120.300 -0.030 0.000 2.764 210 Y HA 0.049 4.599 4.550 -0.001 0.000 0.350 210 Y C 1.151 177.028 175.900 -0.038 0.000 0.982 210 Y CA -0.866 57.212 58.100 -0.037 0.000 1.431 210 Y CB -0.119 38.319 38.460 -0.037 0.000 1.326 210 Y HN 0.137 nan 8.280 nan 0.000 0.550 211 D N -0.443 119.982 120.400 0.042 0.000 2.133 211 D HA -0.241 4.398 4.640 -0.002 0.000 0.192 211 D C 0.871 177.181 176.300 0.016 0.000 1.001 211 D CA 1.402 55.414 54.000 0.020 0.000 0.844 211 D CB 0.162 40.956 40.800 -0.010 0.000 0.944 211 D HN 0.313 nan 8.370 nan 0.000 0.447 212 Q N 0.083 119.892 119.800 0.015 0.000 2.201 212 Q HA 0.305 4.643 4.340 -0.002 0.000 0.236 212 Q C -0.024 175.982 176.000 0.011 0.000 0.857 212 Q CA -0.310 55.496 55.803 0.006 0.000 1.025 212 Q CB 0.640 29.376 28.738 -0.003 0.000 1.124 212 Q HN 0.417 nan 8.270 nan 0.000 0.473 213 L N 1.390 122.630 121.223 0.028 0.000 2.315 213 L HA 0.069 4.408 4.340 -0.002 0.000 0.283 213 L C 1.614 178.452 176.870 -0.052 0.000 1.089 213 L CA 0.003 54.850 54.840 0.012 0.000 0.833 213 L CB 0.733 42.820 42.059 0.045 0.000 1.170 213 L HN 0.082 nan 8.230 nan 0.000 0.442 214 E N 3.866 124.032 120.200 -0.056 0.000 2.012 214 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 214 E C 0.575 177.061 176.600 -0.190 0.000 1.007 214 E CA 1.455 57.803 56.400 -0.085 0.000 0.816 214 E CB 0.200 29.873 29.700 -0.045 0.000 0.762 214 E HN 0.578 nan 8.360 nan 0.000 0.451 215 R N 0.789 121.161 120.500 -0.213 0.000 4.164 215 R HA 0.108 4.447 4.340 -0.002 0.000 0.195 215 R C -0.473 175.424 176.300 -0.671 0.000 1.712 215 R CA -0.156 55.676 56.100 -0.448 0.000 1.457 215 R CB -0.306 29.921 30.300 -0.121 0.000 1.387 215 R HN -0.060 nan 8.270 nan 0.000 0.785 216 L N 2.163 122.979 121.223 -0.679 0.000 2.294 216 L HA 0.360 4.699 4.340 -0.002 0.000 0.283 216 L C -1.396 175.140 176.870 -0.557 0.000 1.015 216 L CA -0.776 53.783 54.840 -0.467 0.000 0.831 216 L CB 0.402 42.337 42.059 -0.207 0.000 1.217 216 L HN 0.255 nan 8.230 nan 0.000 0.420 217 Y N 5.736 125.972 120.300 -0.106 0.000 2.331 217 Y HA 0.627 5.175 4.550 -0.002 0.000 0.338 217 Y C -0.345 175.668 175.900 0.188 0.000 0.976 217 Y CA -0.762 57.367 58.100 0.050 0.000 1.137 217 Y CB 1.240 39.748 38.460 0.080 0.000 1.172 217 Y HN 0.385 nan 8.280 nan 0.000 0.478 218 I N 1.987 122.743 120.570 0.310 0.000 2.389 218 I HA 0.276 4.445 4.170 -0.002 0.000 0.288 218 I C -0.039 176.221 176.117 0.239 0.000 0.999 218 I CA -0.360 61.105 61.300 0.276 0.000 1.129 218 I CB 1.965 40.088 38.000 0.204 0.000 1.288 218 I HN 0.453 nan 8.210 nan 0.000 0.444 219 S N 6.905 122.738 115.700 0.222 0.000 2.430 219 S HA 0.571 5.040 4.470 -0.002 0.000 0.289 219 S C -0.047 174.620 174.600 0.110 0.000 1.143 219 S CA -0.640 57.596 58.200 0.061 0.000 1.067 219 S CB 0.119 63.346 63.200 0.045 0.000 0.964 219 S HN 0.369 nan 8.310 nan 0.000 0.485 220 M N 3.594 123.262 119.600 0.114 0.000 2.444 220 M HA 0.501 4.980 4.480 -0.002 0.000 0.319 220 M C 0.143 176.473 176.300 0.051 0.000 1.183 220 M CA -0.267 55.113 55.300 0.134 0.000 1.032 220 M CB 1.204 33.963 32.600 0.266 0.000 1.569 220 M HN 0.618 nan 8.290 nan 0.000 0.468 221 E N 0.030 120.254 120.200 0.039 0.000 2.277 221 E HA 0.673 5.022 4.350 -0.002 0.000 0.266 221 E C -1.254 175.344 176.600 -0.005 0.000 0.901 221 E CA -0.518 55.878 56.400 -0.007 0.000 0.782 221 E CB 2.677 32.384 29.700 0.010 0.000 1.228 221 E HN 0.599 nan 8.360 nan 0.000 0.424 222 S N 0.647 116.329 115.700 -0.031 0.000 2.587 222 S HA 0.318 4.787 4.470 -0.002 0.000 0.269 222 S C -1.631 172.958 174.600 -0.019 0.000 1.154 222 S CA -0.885 57.304 58.200 -0.018 0.000 0.824 222 S CB 1.009 64.199 63.200 -0.016 0.000 1.118 222 S HN 0.329 nan 8.310 nan 0.000 0.462 223 R N 2.283 122.782 120.500 -0.001 0.000 2.316 223 R HA 0.426 4.764 4.340 -0.002 0.000 0.314 223 R C -0.186 176.127 176.300 0.022 0.000 1.069 223 R CA 0.171 56.279 56.100 0.013 0.000 0.959 223 R CB -0.160 30.151 30.300 0.017 0.000 0.987 223 R HN 0.642 nan 8.270 nan 0.000 0.446 224 M N 0.534 120.159 119.600 0.043 0.000 2.821 224 M HA 0.568 5.047 4.480 -0.002 0.000 0.304 224 M C 0.503 176.876 176.300 0.121 0.000 1.233 224 M CA -0.614 54.731 55.300 0.075 0.000 0.851 224 M CB 2.178 34.819 32.600 0.068 0.000 1.723 224 M HN 0.623 nan 8.290 nan 0.000 0.493 225 A N -0.264 122.646 122.820 0.150 0.000 1.748 225 A HA 0.086 4.405 4.320 -0.002 0.000 0.171 225 A C 1.752 179.473 177.584 0.227 0.000 1.736 225 A CA 0.432 52.560 52.037 0.153 0.000 1.179 225 A CB -1.109 17.942 19.000 0.087 0.000 0.961 225 A HN 1.025 nan 8.150 nan 0.000 0.653 226 C N -0.505 118.889 119.300 0.157 0.000 2.457 226 C HA 0.428 4.887 4.460 -0.002 0.000 0.278 226 C C 2.267 177.341 174.990 0.140 0.000 1.309 226 C CA 0.934 60.038 59.018 0.143 0.000 1.735 226 C CB -0.882 26.911 27.740 0.089 0.000 1.992 226 C HN 2.254 nan 8.230 nan 0.000 0.493 227 G N 1.743 110.582 108.800 0.065 0.000 2.184 227 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 227 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 227 G C 0.559 175.452 174.900 -0.010 0.000 0.975 227 G CA 0.920 45.963 45.100 -0.094 0.000 0.642 227 G HN 1.401 nan 8.290 nan 0.000 0.536 228 I N -4.068 116.520 120.570 0.030 0.000 4.240 228 I HA 0.591 4.759 4.170 -0.002 0.000 0.331 228 I C 1.428 177.580 176.117 0.059 0.000 1.381 228 I CA 0.599 61.912 61.300 0.022 0.000 1.136 228 I CB 0.732 38.737 38.000 0.009 0.000 1.137 228 I HN 1.147 nan 8.210 nan 0.000 0.411 229 G N 1.665 110.523 108.800 0.097 0.000 2.148 229 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.203 229 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.203 229 G C 0.773 175.828 174.900 0.257 0.000 0.993 229 G CA 0.223 45.406 45.100 0.138 0.000 0.661 229 G HN 0.655 nan 8.290 nan 0.000 0.518 230 A N -0.387 122.553 122.820 0.201 0.000 2.014 230 A HA 0.364 4.683 4.320 -0.002 0.000 0.210 230 A C 2.598 180.182 177.584 0.001 0.000 1.188 230 A CA 2.131 54.258 52.037 0.150 0.000 0.731 230 A CB -0.771 18.257 19.000 0.047 0.000 0.858 230 A HN 1.684 nan 8.150 nan 0.000 0.464 231 C N -4.202 115.148 119.300 0.083 0.000 2.495 231 C HA 0.195 4.654 4.460 -0.002 0.000 0.275 231 C C 1.046 176.109 174.990 0.121 0.000 1.392 231 C CA 0.354 59.378 59.018 0.009 0.000 1.766 231 C CB -1.323 26.444 27.740 0.045 0.000 1.933 231 C HN 0.758 nan 8.230 nan 0.000 0.519 232 Y N -0.372 119.931 120.300 0.004 0.000 4.490 232 Y HA -0.267 4.282 4.550 -0.002 0.000 0.233 232 Y C 1.687 177.576 175.900 -0.018 0.000 1.101 232 Y CA 0.122 58.215 58.100 -0.011 0.000 2.010 232 Y CB -2.198 36.254 38.460 -0.015 0.000 1.622 232 Y HN 0.564 nan 8.280 nan 0.000 0.675 233 A N -0.118 122.786 122.820 0.141 0.000 1.855 233 A HA -0.077 4.242 4.320 -0.002 0.000 0.213 233 A C 1.794 179.399 177.584 0.035 0.000 1.195 233 A CA 1.114 53.194 52.037 0.072 0.000 0.610 233 A CB -0.803 18.235 19.000 0.064 0.000 0.837 233 A HN 1.034 nan 8.150 nan 0.000 0.444 234 C N 0.415 119.735 119.300 0.033 0.000 2.694 234 C HA 0.599 5.058 4.460 -0.002 0.000 0.455 234 C C 0.368 175.343 174.990 -0.024 0.000 1.293 234 C CA -1.397 57.624 59.018 0.005 0.000 1.614 234 C CB -2.498 25.249 27.740 0.011 0.000 2.015 234 C HN 0.173 nan 8.230 nan 0.000 0.608 235 V N 2.058 121.936 119.914 -0.059 0.000 2.686 235 V HA 0.475 4.594 4.120 -0.002 0.000 0.295 235 V C 0.205 176.185 176.094 -0.189 0.000 1.057 235 V CA 0.468 62.687 62.300 -0.135 0.000 1.012 235 V CB 1.281 33.004 31.823 -0.166 0.000 1.006 235 V HN 0.597 nan 8.190 nan 0.000 0.477 236 E N 0.645 120.689 120.200 -0.260 0.000 2.416 236 E HA 0.439 4.787 4.350 -0.002 0.000 0.273 236 E C -1.366 175.023 176.600 -0.352 0.000 0.935 236 E CA -0.813 55.408 56.400 -0.299 0.000 0.784 236 E CB 2.270 31.781 29.700 -0.314 0.000 1.301 236 E HN 0.751 nan 8.360 nan 0.000 0.454 237 H N 0.392 119.355 119.070 -0.178 0.000 2.525 237 H HA 0.115 4.670 4.556 -0.002 0.000 0.339 237 H C 0.308 175.533 175.328 -0.171 0.000 1.109 237 H CA -0.040 55.918 56.048 -0.150 0.000 1.352 237 H CB 1.183 30.885 29.762 -0.100 0.000 1.461 237 H HN 0.315 nan 8.280 nan 0.000 0.533 238 D N 1.293 121.705 120.400 0.019 0.000 2.342 238 D HA 0.009 4.648 4.640 -0.002 0.000 0.284 238 D C -0.186 176.114 176.300 0.000 0.000 1.198 238 D CA -0.368 53.625 54.000 -0.012 0.000 1.061 238 D CB 0.606 41.439 40.800 0.054 0.000 1.130 238 D HN 0.463 nan 8.370 nan 0.000 0.541 239 K N 1.477 121.883 120.400 0.010 0.000 2.062 239 K HA 0.044 4.363 4.320 -0.002 0.000 0.251 239 K C -0.389 176.205 176.600 -0.009 0.000 1.113 239 K CA 0.614 56.901 56.287 -0.000 0.000 1.096 239 K CB -0.399 32.107 32.500 0.009 0.000 1.099 239 K HN 0.257 nan 8.250 nan 0.000 0.350 240 E N 1.128 121.311 120.200 -0.029 0.000 8.078 240 E HA -0.175 4.174 4.350 -0.002 0.000 0.466 240 E C -0.062 176.482 176.600 -0.094 0.000 0.790 240 E CA 0.035 56.397 56.400 -0.063 0.000 1.391 240 E CB 0.035 29.704 29.700 -0.052 0.000 0.986 240 E HN 0.595 nan 8.360 nan 0.000 0.262 241 D N 2.093 122.358 120.400 -0.224 0.000 2.191 241 D HA -0.244 4.395 4.640 -0.002 0.000 0.190 241 D C 1.402 177.627 176.300 -0.125 0.000 1.007 241 D CA 2.352 56.110 54.000 -0.403 0.000 0.865 241 D CB -0.071 40.483 40.800 -0.410 0.000 0.929 241 D HN 0.491 nan 8.370 nan 0.000 0.447 242 E N 0.811 120.971 120.200 -0.067 0.000 2.160 242 E HA -0.110 4.238 4.350 -0.002 0.000 0.195 242 E C 1.573 178.192 176.600 0.031 0.000 0.991 242 E CA 0.980 57.374 56.400 -0.011 0.000 0.810 242 E CB -0.036 29.655 29.700 -0.015 0.000 0.742 242 E HN 0.343 nan 8.360 nan 0.000 0.466 243 S N -0.052 115.673 115.700 0.042 0.000 2.484 243 S HA -0.032 4.436 4.470 -0.002 0.000 0.256 243 S C 0.537 175.210 174.600 0.122 0.000 1.223 243 S CA -0.739 57.506 58.200 0.075 0.000 1.002 243 S CB 0.031 63.272 63.200 0.068 0.000 1.043 243 S HN 0.263 nan 8.310 nan 0.000 0.517 244 H N 0.243 119.319 119.070 0.009 0.000 2.983 244 H HA 0.289 4.844 4.556 -0.002 0.000 0.361 244 H C 0.001 175.316 175.328 -0.022 0.000 1.145 244 H CA 0.268 56.311 56.048 -0.008 0.000 1.404 244 H CB 0.156 29.911 29.762 -0.011 0.000 1.356 244 H HN 0.792 nan 8.280 nan 0.000 0.612 245 A N 5.710 128.200 122.820 -0.550 0.000 2.271 245 A HA 0.420 4.739 4.320 -0.002 0.000 0.317 245 A C -0.593 176.563 177.584 -0.714 0.000 1.245 245 A CA -0.694 51.045 52.037 -0.498 0.000 0.857 245 A CB 0.461 19.242 19.000 -0.364 0.000 1.175 245 A HN 0.613 nan 8.150 nan 0.000 0.512 246 L N 2.558 123.516 121.223 -0.441 0.000 2.289 246 L HA 0.379 4.718 4.340 -0.002 0.000 0.285 246 L C 0.176 176.956 176.870 -0.150 0.000 1.049 246 L CA -0.407 54.269 54.840 -0.272 0.000 0.804 246 L CB 1.570 43.494 42.059 -0.225 0.000 1.195 246 L HN 0.659 nan 8.230 nan 0.000 0.428 247 K N 2.039 122.417 120.400 -0.036 0.000 2.248 247 K HA 0.201 4.520 4.320 -0.002 0.000 0.281 247 K C 0.757 177.468 176.600 0.185 0.000 1.054 247 K CA -0.449 55.849 56.287 0.019 0.000 0.903 247 K CB 2.004 34.495 32.500 -0.015 0.000 1.077 247 K HN 0.382 nan 8.250 nan 0.000 0.474 248 V N 1.942 121.968 119.914 0.187 0.000 2.759 248 V HA -0.256 3.863 4.120 -0.002 0.000 0.256 248 V C 2.037 178.182 176.094 0.085 0.000 1.080 248 V CA 1.574 64.022 62.300 0.248 0.000 1.101 248 V CB -0.862 31.050 31.823 0.149 0.000 0.698 248 V HN 0.984 nan 8.190 nan 0.000 0.477 249 C N -1.116 118.238 119.300 0.090 0.000 2.512 249 C HA 0.088 4.546 4.460 -0.002 0.000 0.276 249 C C 2.267 177.375 174.990 0.196 0.000 1.368 249 C CA 0.741 59.874 59.018 0.192 0.000 1.755 249 C CB -0.311 27.539 27.740 0.183 0.000 2.008 249 C HN 0.658 nan 8.230 nan 0.000 0.511 250 E N 0.715 120.976 120.200 0.102 0.000 2.279 250 E HA -0.036 4.312 4.350 -0.002 0.000 0.199 250 E C 1.319 177.935 176.600 0.027 0.000 0.893 250 E CA 0.438 56.871 56.400 0.055 0.000 0.978 250 E CB 0.127 29.857 29.700 0.051 0.000 0.964 250 E HN 0.439 nan 8.360 nan 0.000 0.486 251 D N 0.540 120.978 120.400 0.063 0.000 2.194 251 D HA 0.003 4.642 4.640 -0.002 0.000 0.204 251 D C 0.935 177.115 176.300 -0.200 0.000 0.964 251 D CA 0.964 55.005 54.000 0.068 0.000 0.846 251 D CB 0.020 40.985 40.800 0.275 0.000 0.962 251 D HN 0.194 nan 8.370 nan 0.000 0.490 252 G N 0.483 109.095 108.800 -0.313 0.000 2.782 252 G HA2 0.254 4.213 3.960 -0.002 0.000 0.201 252 G HA3 0.254 4.213 3.960 -0.002 0.000 0.201 252 G C -1.820 172.905 174.900 -0.292 0.000 1.374 252 G CA -0.645 43.971 45.100 -0.806 0.000 1.039 252 G HN -0.135 nan 8.290 nan 0.000 0.576 253 P HA -0.056 nan 4.420 nan 0.000 0.216 253 P C 0.915 177.901 177.300 -0.523 0.000 1.153 253 P CA 0.551 63.477 63.100 -0.290 0.000 0.858 253 P CB 0.088 31.684 31.700 -0.172 0.000 0.789 254 V N -0.446 119.119 119.914 -0.581 0.000 2.498 254 V HA 0.316 4.434 4.120 -0.002 0.000 0.279 254 V C -0.551 175.194 176.094 -0.583 0.000 1.048 254 V CA -0.180 61.828 62.300 -0.487 0.000 0.967 254 V CB -0.475 31.040 31.823 -0.514 0.000 0.988 254 V HN -0.186 nan 8.190 nan 0.000 0.473 255 F N 4.844 124.831 119.950 0.061 0.000 2.679 255 F HA 0.610 5.135 4.527 -0.002 0.000 0.341 255 F C -0.002 175.849 175.800 0.084 0.000 1.095 255 F CA -0.929 57.113 58.000 0.071 0.000 1.004 255 F CB 1.299 40.321 39.000 0.037 0.000 1.388 255 F HN 0.459 nan 8.300 nan 0.000 0.505 256 L N 0.770 122.152 121.223 0.264 0.000 2.479 256 L HA 0.663 5.001 4.340 -0.002 0.000 0.248 256 L C 0.825 177.719 176.870 0.040 0.000 1.205 256 L CA 0.087 54.971 54.840 0.073 0.000 0.817 256 L CB 0.329 42.420 42.059 0.053 0.000 1.162 256 L HN 0.694 nan 8.230 nan 0.000 0.486 257 G N 0.787 109.559 108.800 -0.046 0.000 2.794 257 G HA2 0.276 4.234 3.960 -0.002 0.000 0.249 257 G HA3 0.276 4.234 3.960 -0.002 0.000 0.249 257 G C -0.131 174.768 174.900 -0.001 0.000 1.236 257 G CA 0.461 45.544 45.100 -0.029 0.000 0.880 257 G HN 0.975 nan 8.290 nan 0.000 0.586 258 K N -2.143 118.260 120.400 0.004 0.000 1.595 258 K HA -0.249 4.070 4.320 -0.002 0.000 0.597 258 K C 0.726 177.328 176.600 0.003 0.000 1.876 258 K CA 1.610 57.899 56.287 0.004 0.000 0.933 258 K CB -1.005 31.492 32.500 -0.005 0.000 1.604 258 K HN 0.659 nan 8.250 nan 0.000 0.626 259 Q N 0.862 120.657 119.800 -0.008 0.000 2.945 259 Q HA 0.479 4.817 4.340 -0.002 0.000 0.323 259 Q C -0.979 174.997 176.000 -0.040 0.000 1.188 259 Q CA 0.508 56.301 55.803 -0.016 0.000 0.929 259 Q CB -0.657 28.071 28.738 -0.018 0.000 1.531 259 Q HN 0.373 nan 8.270 nan 0.000 0.444 260 L N -0.439 120.758 121.223 -0.043 0.000 1.714 260 L HA -0.181 4.157 4.340 -0.002 0.000 0.484 260 L C -1.048 175.782 176.870 -0.067 0.000 1.002 260 L CA 0.813 55.597 54.840 -0.094 0.000 1.207 260 L CB -1.253 40.660 42.059 -0.242 0.000 1.513 260 L HN 0.327 nan 8.230 nan 0.000 0.810 261 S N 2.654 118.344 115.700 -0.016 0.000 2.540 261 S HA 0.813 5.282 4.470 -0.002 0.000 0.275 261 S C -0.574 174.094 174.600 0.114 0.000 1.123 261 S CA -0.791 57.426 58.200 0.029 0.000 0.907 261 S CB 2.394 65.612 63.200 0.030 0.000 1.081 261 S HN 0.637 nan 8.310 nan 0.000 0.476 262 L N 0.000 121.313 121.223 0.150 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 262 L CA 0.000 55.006 54.840 0.277 0.000 0.813 262 L CB 0.000 42.202 42.059 0.238 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502