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 2etv_1_A DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXXX XXXXXXXXXX XXXXXXXXXX XXDLLGREVE IPSNVNRIVA DATA SEQUENCE VGPGALRLIA YLXATDXVVG VEDFEXLRPY GRPYILAYPE LXXLPSVGPG DATA SEQUENCE GPGXLPDLES LITLQPDVVF ITYVDRXTAX DIQEXTGIPV VVLSYGNLGT DATA SEQUENCE FEDEDLFRSI ELAGXILGRE ERAHEVVDFI RXAQEDLVTR SEGVESPTVY DATA SEQUENCE VGGIGYXGAH GIDSTEAXYP PFVVLHARNV VDELGEGHXF IDPEXLLVWN DATA SEQUENCE PEYIFIDENG LSLVLDDYSX HREFYESLSA VXRGXVYGIL PYNYYTTNIG DATA SEQUENCE TALADAYFIG KVLYPERFTD IDPEEXADEI YEFLLGXRVY GEXAEQFGGF DATA SEQUENCE GXIDLPSGRI LRGTW 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.288 -6 I C 0.000 175.916 176.117 -0.335 0.000 1.063 -6 I CA 0.000 61.159 61.300 -0.235 0.000 1.566 -6 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 -5 H N 2.862 121.959 119.070 0.045 0.000 2.496 -5 H HA 0.573 5.128 4.556 -0.001 0.000 0.342 -5 H C -0.307 175.058 175.328 0.061 0.000 1.170 -5 H CA -0.288 55.787 56.048 0.046 0.000 1.274 -5 H CB 1.861 31.641 29.762 0.029 0.000 1.538 -5 H HN 0.874 nan 8.280 nan 0.000 0.542 -4 H N 2.125 121.215 119.070 0.034 0.000 2.928 -4 H HA 0.023 4.578 4.556 -0.001 0.000 0.338 -4 H C 0.163 175.410 175.328 -0.134 0.000 1.047 -4 H CA 0.318 56.298 56.048 -0.114 0.000 1.435 -4 H CB 0.131 29.809 29.762 -0.140 0.000 1.428 -4 H HN 0.641 nan 8.280 nan 0.000 0.590 -3 H N 2.465 121.183 119.070 -0.585 0.000 2.834 -3 H HA 0.419 4.975 4.556 -0.001 0.000 0.369 -3 H C -0.870 174.021 175.328 -0.728 0.000 1.174 -3 H CA -0.978 54.738 56.048 -0.554 0.000 1.165 -3 H CB 1.413 30.974 29.762 -0.336 0.000 1.820 -3 H HN 0.737 nan 8.280 nan 0.000 0.558 -2 H N -0.329 118.596 119.070 -0.241 0.000 2.771 -2 H HA 0.350 4.905 4.556 -0.001 0.000 0.367 -2 H C -0.484 174.549 175.328 -0.491 0.000 1.172 -2 H CA -0.943 54.912 56.048 -0.323 0.000 1.186 -2 H CB 2.145 31.727 29.762 -0.300 0.000 1.790 -2 H HN 0.527 nan 8.280 nan 0.000 0.556 -1 H N 1.318 120.302 119.070 -0.142 0.000 2.481 -1 H HA 0.275 4.830 4.556 -0.001 0.000 0.333 -1 H C -0.278 174.839 175.328 -0.352 0.000 1.066 -1 H CA -0.479 55.478 56.048 -0.152 0.000 1.209 -1 H CB 1.157 30.894 29.762 -0.041 0.000 1.445 -1 H HN 0.594 nan 8.280 nan 0.000 0.488 27 L N -0.213 121.025 121.223 0.025 0.000 2.552 27 L HA 0.197 4.537 4.340 -0.001 0.000 0.227 27 L C 1.474 178.342 176.870 -0.004 0.000 1.146 27 L CA 0.748 55.591 54.840 0.005 0.000 0.858 27 L CB -0.974 41.075 42.059 -0.016 0.000 0.969 27 L HN 0.459 nan 8.230 nan 0.000 0.451 28 L N -1.040 120.184 121.223 0.002 0.000 2.667 28 L HA 0.243 4.582 4.340 -0.001 0.000 0.232 28 L C 1.399 178.273 176.870 0.008 0.000 1.138 28 L CA 0.370 55.210 54.840 0.000 0.000 0.921 28 L CB -0.134 41.924 42.059 -0.002 0.000 1.180 28 L HN 0.390 nan 8.230 nan 0.000 0.487 29 G N 1.136 109.945 108.800 0.015 0.000 2.153 29 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.252 29 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.252 29 G C 0.285 175.197 174.900 0.021 0.000 0.994 29 G CA -0.087 45.024 45.100 0.018 0.000 0.698 29 G HN 0.412 nan 8.290 nan 0.000 0.521 30 R N 0.679 121.193 120.500 0.024 0.000 2.389 30 R HA 0.399 4.739 4.340 -0.001 0.000 0.295 30 R C -0.073 176.253 176.300 0.044 0.000 1.075 30 R CA -0.338 55.777 56.100 0.026 0.000 1.005 30 R CB 0.754 31.066 30.300 0.020 0.000 0.987 30 R HN 0.235 nan 8.270 nan 0.000 0.452 31 E N 2.777 123.004 120.200 0.046 0.000 2.194 31 E HA 0.172 4.522 4.350 -0.001 0.000 0.284 31 E C -0.665 175.991 176.600 0.094 0.000 1.035 31 E CA -0.302 56.143 56.400 0.075 0.000 0.836 31 E CB 1.737 31.469 29.700 0.054 0.000 1.070 31 E HN 0.203 nan 8.360 nan 0.000 0.401 32 V N 2.891 122.880 119.914 0.125 0.000 2.487 32 V HA 0.187 4.307 4.120 -0.001 0.000 0.298 32 V C 0.187 176.343 176.094 0.104 0.000 1.028 32 V CA -0.852 61.504 62.300 0.094 0.000 0.860 32 V CB 1.849 33.708 31.823 0.058 0.000 0.991 32 V HN 0.581 nan 8.190 nan 0.000 0.427 33 E N 4.863 125.073 120.200 0.016 0.000 2.229 33 E HA 0.608 4.958 4.350 -0.001 0.000 0.283 33 E C -1.303 175.235 176.600 -0.102 0.000 1.030 33 E CA -0.329 55.968 56.400 -0.172 0.000 0.836 33 E CB 0.922 30.444 29.700 -0.296 0.000 1.068 33 E HN 0.640 nan 8.360 nan 0.000 0.401 34 I N 5.580 126.126 120.570 -0.040 0.000 2.619 34 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 34 I C -2.345 173.772 176.117 -0.001 0.000 1.100 34 I CA -2.790 58.512 61.300 0.003 0.000 1.043 34 I CB 2.150 40.188 38.000 0.062 0.000 1.239 34 I HN 0.413 nan 8.210 nan 0.000 0.420 35 P HA 0.014 nan 4.420 nan 0.000 0.267 35 P C 0.639 177.910 177.300 -0.049 0.000 1.200 35 P CA 0.014 63.096 63.100 -0.030 0.000 0.772 35 P CB 0.624 32.302 31.700 -0.036 0.000 0.855 36 S N 1.099 116.725 115.700 -0.124 0.000 2.423 36 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 36 S C 0.948 175.552 174.600 0.007 0.000 1.014 36 S CA 0.618 58.751 58.200 -0.112 0.000 0.965 36 S CB -0.765 62.306 63.200 -0.215 0.000 0.785 36 S HN 0.463 nan 8.310 nan 0.000 0.495 37 N N 1.737 120.435 118.700 -0.002 0.000 2.439 37 N HA 0.309 5.048 4.740 -0.001 0.000 0.243 37 N C -1.471 174.032 175.510 -0.012 0.000 1.088 37 N CA -0.223 52.827 53.050 0.000 0.000 0.940 37 N CB 0.699 39.177 38.487 -0.015 0.000 1.180 37 N HN 0.094 nan 8.380 nan 0.000 0.505 38 V N 4.449 124.367 119.914 0.007 0.000 2.417 38 V HA 0.405 4.525 4.120 -0.001 0.000 0.291 38 V C 0.446 176.547 176.094 0.010 0.000 1.024 38 V CA -0.690 61.612 62.300 0.004 0.000 0.861 38 V CB 1.534 33.369 31.823 0.020 0.000 0.985 38 V HN 0.691 nan 8.190 nan 0.000 0.436 39 N N 3.478 122.178 118.700 -0.000 0.000 2.266 39 N HA 0.208 4.947 4.740 -0.001 0.000 0.217 39 N C 0.237 175.750 175.510 0.005 0.000 1.211 39 N CA -0.065 52.987 53.050 0.003 0.000 0.881 39 N CB 1.260 39.743 38.487 -0.007 0.000 1.153 39 N HN 0.510 nan 8.380 nan 0.000 0.489 40 R N 1.269 121.770 120.500 0.002 0.000 2.502 40 R HA 0.560 4.900 4.340 -0.001 0.000 0.300 40 R C -0.591 175.714 176.300 0.010 0.000 0.984 40 R CA -0.423 55.679 56.100 0.004 0.000 0.882 40 R CB 2.311 32.606 30.300 -0.008 0.000 1.180 40 R HN 0.094 nan 8.270 nan 0.000 0.444 41 I N -1.382 119.209 120.570 0.034 0.000 3.042 41 I HA 0.761 4.930 4.170 -0.001 0.000 0.310 41 I C -1.100 175.056 176.117 0.064 0.000 1.117 41 I CA -1.222 60.117 61.300 0.065 0.000 1.003 41 I CB 2.455 40.565 38.000 0.183 0.000 1.228 41 I HN 0.199 nan 8.210 nan 0.000 0.443 42 V N 2.549 122.509 119.914 0.076 0.000 2.789 42 V HA 0.864 4.984 4.120 -0.001 0.000 0.311 42 V C -0.287 175.896 176.094 0.149 0.000 1.073 42 V CA -0.416 61.932 62.300 0.080 0.000 0.921 42 V CB 1.825 33.672 31.823 0.039 0.000 1.009 42 V HN 1.011 nan 8.190 nan 0.000 0.426 43 A N 3.859 126.757 122.820 0.131 0.000 2.353 43 A HA 0.922 5.241 4.320 -0.001 0.000 0.299 43 A C -0.874 176.766 177.584 0.093 0.000 1.089 43 A CA -0.519 51.604 52.037 0.143 0.000 0.736 43 A CB 1.646 20.693 19.000 0.078 0.000 1.195 43 A HN 1.485 nan 8.150 nan 0.000 0.447 44 V N -0.287 119.677 119.914 0.084 0.000 2.962 44 V HA 1.025 5.144 4.120 -0.001 0.000 0.313 44 V C 0.295 176.402 176.094 0.023 0.000 1.099 44 V CA -0.170 62.169 62.300 0.065 0.000 0.971 44 V CB 0.905 32.764 31.823 0.059 0.000 1.028 44 V HN 2.795 nan 8.190 nan 0.000 0.430 45 G N 2.454 111.250 108.800 -0.007 0.000 2.699 45 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.686 45 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.686 45 G C -3.115 171.508 174.900 -0.462 0.000 1.301 45 G CA -0.463 44.566 45.100 -0.119 0.000 0.816 45 G HN 0.925 nan 8.290 nan 0.000 0.595 46 P HA 0.317 nan 4.420 nan 0.000 0.258 46 P C 1.171 178.032 177.300 -0.732 0.000 1.187 46 P CA 2.286 64.486 63.100 -1.499 0.000 0.767 46 P CB 0.381 31.445 31.700 -1.060 0.000 0.770 47 G N 3.406 111.805 108.800 -0.669 0.000 2.179 47 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 47 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 47 G C 1.169 176.049 174.900 -0.032 0.000 0.977 47 G CA 0.421 45.353 45.100 -0.280 0.000 0.641 47 G HN 0.625 nan 8.290 nan 0.000 0.533 48 A N -0.165 122.604 122.820 -0.086 0.000 1.855 48 A HA 0.293 4.613 4.320 -0.001 0.000 0.215 48 A C 2.361 179.855 177.584 -0.149 0.000 1.191 48 A CA 2.264 54.272 52.037 -0.047 0.000 0.613 48 A CB -0.383 18.617 19.000 -0.000 0.000 0.829 48 A HN 1.243 nan 8.150 nan 0.000 0.442 49 L N 0.070 121.198 121.223 -0.158 0.000 2.079 49 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 49 L C 2.429 178.965 176.870 -0.557 0.000 1.081 49 L CA 2.289 56.986 54.840 -0.237 0.000 0.752 49 L CB -0.743 41.277 42.059 -0.066 0.000 0.896 49 L HN 0.497 nan 8.230 nan 0.000 0.433 50 R N -0.712 119.259 120.500 -0.882 0.000 2.096 50 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 50 R C 2.265 178.096 176.300 -0.782 0.000 1.139 50 R CA 2.077 57.527 56.100 -1.083 0.000 0.952 50 R CB -0.381 29.453 30.300 -0.776 0.000 0.854 50 R HN 0.452 nan 8.270 nan 0.000 0.436 51 L N 0.182 121.133 121.223 -0.454 0.000 2.083 51 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 51 L C 2.368 179.073 176.870 -0.275 0.000 1.083 51 L CA 0.795 55.456 54.840 -0.298 0.000 0.752 51 L CB -0.384 41.548 42.059 -0.211 0.000 0.899 51 L HN 0.208 nan 8.230 nan 0.000 0.433 52 I N 0.467 120.839 120.570 -0.331 0.000 2.286 52 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 52 I C 2.733 178.688 176.117 -0.269 0.000 1.115 52 I CA 1.514 62.635 61.300 -0.299 0.000 1.392 52 I CB -0.821 37.014 38.000 -0.275 0.000 1.065 52 I HN 0.129 nan 8.210 nan 0.000 0.418 53 A N -0.394 122.234 122.820 -0.321 0.000 1.877 53 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 53 A C 2.244 179.797 177.584 -0.052 0.000 1.186 53 A CA 1.538 53.394 52.037 -0.301 0.000 0.620 53 A CB -1.106 17.794 19.000 -0.167 0.000 0.822 53 A HN 0.389 nan 8.150 nan 0.000 0.443 54 Y N -0.186 120.074 120.300 -0.067 0.000 2.256 54 Y HA -0.013 4.537 4.550 -0.001 0.000 0.288 54 Y C 1.344 177.180 175.900 -0.106 0.000 1.155 54 Y CA -0.036 58.033 58.100 -0.052 0.000 1.203 54 Y CB -1.068 37.375 38.460 -0.028 0.000 0.980 54 Y HN 0.159 nan 8.280 nan 0.000 0.530 58 T N -1.673 112.733 114.554 -0.246 0.000 2.803 58 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 58 T C 0.696 175.332 174.700 -0.106 0.000 1.052 58 T CA 1.603 63.552 62.100 -0.251 0.000 1.136 58 T CB -0.459 68.093 68.868 -0.527 0.000 0.864 58 T HN 0.342 nan 8.240 nan 0.000 0.467 62 V N 0.461 120.389 119.914 0.023 0.000 3.643 62 V HA 0.857 4.977 4.120 -0.001 0.000 0.280 62 V C 0.627 176.734 176.094 0.023 0.000 1.351 62 V CA 1.157 63.469 62.300 0.019 0.000 1.073 62 V CB 0.636 32.466 31.823 0.012 0.000 0.863 62 V HN 1.248 nan 8.190 nan 0.000 0.436 63 G N -1.014 107.804 108.800 0.031 0.000 2.698 63 G HA2 0.605 4.565 3.960 -0.001 0.000 0.293 63 G HA3 0.605 4.565 3.960 -0.001 0.000 0.293 63 G C -2.048 172.883 174.900 0.051 0.000 1.437 63 G CA -0.133 44.988 45.100 0.035 0.000 0.852 63 G HN 0.600 nan 8.290 nan 0.000 0.499 64 V N -0.121 119.827 119.914 0.058 0.000 2.971 64 V HA 0.577 4.697 4.120 -0.001 0.000 0.309 64 V C -0.457 175.689 176.094 0.088 0.000 1.130 64 V CA -0.843 61.506 62.300 0.082 0.000 0.964 64 V CB 2.113 33.988 31.823 0.086 0.000 1.029 64 V HN 0.893 nan 8.190 nan 0.000 0.427 65 E N 2.949 123.221 120.200 0.120 0.000 2.392 65 E HA 0.076 4.425 4.350 -0.001 0.000 0.264 65 E C 0.088 176.761 176.600 0.121 0.000 1.024 65 E CA -0.084 56.393 56.400 0.128 0.000 0.903 65 E CB 0.684 30.488 29.700 0.174 0.000 0.963 65 E HN 0.669 nan 8.360 nan 0.000 0.432 66 D N 2.532 122.987 120.400 0.092 0.000 2.228 66 D HA -0.218 4.422 4.640 -0.001 0.000 0.203 66 D C 1.403 177.737 176.300 0.058 0.000 0.988 66 D CA 0.889 54.924 54.000 0.058 0.000 0.864 66 D CB -0.195 40.628 40.800 0.038 0.000 0.928 66 D HN 0.474 nan 8.370 nan 0.000 0.469 67 F N 1.938 121.853 119.950 -0.059 0.000 2.115 67 F HA -0.220 4.307 4.527 -0.001 0.000 0.300 67 F C 1.187 176.912 175.800 -0.124 0.000 1.092 67 F CA 1.147 59.073 58.000 -0.124 0.000 1.245 67 F CB 0.086 38.950 39.000 -0.227 0.000 0.995 67 F HN -0.224 nan 8.300 nan 0.000 0.481 71 R N 1.812 121.991 120.500 -0.536 0.000 2.477 71 R HA 0.314 4.653 4.340 -0.001 0.000 0.285 71 R C -2.024 173.912 176.300 -0.607 0.000 1.415 71 R CA -1.599 54.150 56.100 -0.586 0.000 1.446 71 R CB 0.706 30.540 30.300 -0.776 0.000 1.110 71 R HN 0.029 nan 8.270 nan 0.000 0.590 72 P HA -0.031 nan 4.420 nan 0.000 0.236 72 P C -0.291 176.645 177.300 -0.606 0.000 1.177 72 P CA 0.665 63.352 63.100 -0.689 0.000 0.773 72 P CB 0.280 31.473 31.700 -0.844 0.000 0.878 73 Y N -0.618 119.518 120.300 -0.273 0.000 2.488 73 Y HA 0.542 5.092 4.550 -0.001 0.000 0.325 73 Y C 1.979 177.771 175.900 -0.181 0.000 1.204 73 Y CA 0.030 57.995 58.100 -0.225 0.000 1.229 73 Y CB 0.327 38.618 38.460 -0.281 0.000 1.274 73 Y HN 0.016 nan 8.280 nan 0.000 0.493 74 G N 0.950 109.922 108.800 0.287 0.000 2.176 74 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 74 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 74 G C -0.023 175.002 174.900 0.209 0.000 0.979 74 G CA -0.354 44.883 45.100 0.228 0.000 0.641 74 G HN 0.543 nan 8.290 nan 0.000 0.530 75 R N 0.193 120.766 120.500 0.122 0.000 2.407 75 R HA 0.360 4.699 4.340 -0.001 0.000 0.298 75 R C -1.948 174.294 176.300 -0.096 0.000 1.166 75 R CA -1.806 54.322 56.100 0.046 0.000 1.006 75 R CB 1.953 32.181 30.300 -0.119 0.000 1.145 75 R HN 0.015 nan 8.270 nan 0.000 0.538 76 P HA -0.263 nan 4.420 nan 0.000 0.218 76 P C 0.980 178.267 177.300 -0.020 0.000 1.154 76 P CA 1.511 64.545 63.100 -0.111 0.000 0.872 76 P CB -0.013 31.571 31.700 -0.194 0.000 0.790 77 Y N -1.556 118.813 120.300 0.115 0.000 2.224 77 Y HA -0.115 4.434 4.550 -0.001 0.000 0.289 77 Y C 2.039 178.043 175.900 0.173 0.000 1.146 77 Y CA 0.756 58.955 58.100 0.165 0.000 1.182 77 Y CB -1.547 36.980 38.460 0.113 0.000 0.983 77 Y HN -0.136 nan 8.280 nan 0.000 0.524 78 I N 0.433 120.740 120.570 -0.439 0.000 2.761 78 I HA -0.087 4.082 4.170 -0.001 0.000 0.261 78 I C 1.851 177.899 176.117 -0.115 0.000 1.198 78 I CA 0.727 61.881 61.300 -0.243 0.000 1.482 78 I CB -0.345 37.429 38.000 -0.376 0.000 1.100 78 I HN 0.335 nan 8.210 nan 0.000 0.445 79 L N -0.254 120.887 121.223 -0.136 0.000 2.156 79 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 79 L C 2.537 179.339 176.870 -0.114 0.000 1.095 79 L CA 1.078 55.850 54.840 -0.113 0.000 0.770 79 L CB -0.806 41.175 42.059 -0.129 0.000 0.914 79 L HN 0.226 nan 8.230 nan 0.000 0.439 80 A N -0.971 121.778 122.820 -0.118 0.000 1.968 80 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 80 A C 0.583 177.892 177.584 -0.458 0.000 1.169 80 A CA 1.038 52.907 52.037 -0.280 0.000 0.638 80 A CB -0.220 18.618 19.000 -0.270 0.000 0.812 80 A HN 0.425 nan 8.150 nan 0.000 0.446 81 Y N -0.743 119.575 120.300 0.030 0.000 2.470 81 Y HA 0.274 4.823 4.550 -0.001 0.000 0.352 81 Y C -1.843 174.070 175.900 0.022 0.000 0.967 81 Y CA -2.084 56.040 58.100 0.040 0.000 1.121 81 Y CB 0.908 39.415 38.460 0.079 0.000 1.149 81 Y HN 0.229 nan 8.280 nan 0.000 0.641 82 P HA -0.190 nan 4.420 nan 0.000 0.223 82 P C 1.148 178.475 177.300 0.045 0.000 1.151 82 P CA 1.351 64.469 63.100 0.030 0.000 0.787 82 P CB 0.443 32.133 31.700 -0.017 0.000 0.788 83 E N 0.555 120.797 120.200 0.070 0.000 2.333 83 E HA -0.115 4.234 4.350 -0.001 0.000 0.198 83 E C 1.063 177.703 176.600 0.067 0.000 1.007 83 E CA 0.313 56.750 56.400 0.061 0.000 0.845 83 E CB -1.046 28.696 29.700 0.071 0.000 0.766 83 E HN 0.287 nan 8.360 nan 0.000 0.507 88 P HA 0.084 nan 4.420 nan 0.000 0.268 88 P C -0.528 176.786 177.300 0.024 0.000 1.208 88 P CA -0.041 63.070 63.100 0.018 0.000 0.777 88 P CB 0.692 32.401 31.700 0.015 0.000 0.875 89 S N 0.639 116.352 115.700 0.022 0.000 2.564 89 S HA 0.183 4.652 4.470 -0.001 0.000 0.278 89 S C 0.821 175.439 174.600 0.029 0.000 1.333 89 S CA -0.549 57.668 58.200 0.028 0.000 1.048 89 S CB -0.074 63.140 63.200 0.023 0.000 0.900 89 S HN 0.326 nan 8.310 nan 0.000 0.505 90 V N 1.800 121.737 119.914 0.038 0.000 3.176 90 V HA 0.733 4.852 4.120 -0.001 0.000 0.332 90 V C 0.688 176.804 176.094 0.037 0.000 1.414 90 V CA 0.373 62.694 62.300 0.034 0.000 1.133 90 V CB -0.804 31.042 31.823 0.038 0.000 1.088 90 V HN 1.212 nan 8.190 nan 0.000 0.473 91 G N 0.909 109.732 108.800 0.039 0.000 2.355 91 G HA2 0.087 4.047 3.960 -0.001 0.000 0.619 91 G HA3 0.087 4.047 3.960 -0.001 0.000 0.619 91 G C -2.426 172.507 174.900 0.054 0.000 1.337 91 G CA -0.052 45.072 45.100 0.040 0.000 0.993 91 G HN 0.075 nan 8.290 nan 0.000 0.599 92 P HA 0.159 nan 4.420 nan 0.000 0.219 92 P C 1.605 178.969 177.300 0.106 0.000 1.150 92 P CA 2.313 65.454 63.100 0.069 0.000 0.814 92 P CB -0.070 31.663 31.700 0.055 0.000 0.787 93 G N -0.096 108.756 108.800 0.086 0.000 2.641 93 G HA2 0.153 4.112 3.960 -0.001 0.000 0.254 93 G HA3 0.153 4.112 3.960 -0.001 0.000 0.254 93 G C 0.209 175.124 174.900 0.025 0.000 1.315 93 G CA 0.218 45.361 45.100 0.073 0.000 0.907 93 G HN 0.714 nan 8.290 nan 0.000 0.572 94 G N -1.822 106.867 108.800 -0.186 0.000 2.758 94 G HA2 0.342 4.301 3.960 -0.001 0.000 0.686 94 G HA3 0.342 4.301 3.960 -0.001 0.000 0.686 94 G C -1.700 173.180 174.900 -0.033 0.000 1.389 94 G CA 0.426 45.397 45.100 -0.215 0.000 0.845 94 G HN 1.515 nan 8.290 nan 0.000 0.572 95 P HA 0.461 nan 4.420 nan 0.000 0.265 95 P C 1.018 178.278 177.300 -0.067 0.000 1.193 95 P CA 1.806 64.845 63.100 -0.102 0.000 0.765 95 P CB 0.551 32.159 31.700 -0.154 0.000 0.823 99 P HA 0.040 nan 4.420 nan 0.000 0.270 99 P C -1.102 176.209 177.300 0.018 0.000 1.223 99 P CA -0.110 63.004 63.100 0.024 0.000 0.785 99 P CB 0.705 32.418 31.700 0.021 0.000 0.923 100 D N 1.746 122.158 120.400 0.019 0.000 2.358 100 D HA 0.022 4.662 4.640 -0.001 0.000 0.258 100 D C 1.295 177.601 176.300 0.009 0.000 1.223 100 D CA -0.120 53.888 54.000 0.013 0.000 0.886 100 D CB 0.743 41.552 40.800 0.015 0.000 1.120 100 D HN 0.244 nan 8.370 nan 0.000 0.482 101 L N 3.396 124.622 121.223 0.005 0.000 2.093 101 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 101 L C 2.282 179.152 176.870 -0.000 0.000 1.085 101 L CA 0.711 55.551 54.840 0.001 0.000 0.755 101 L CB -0.276 41.782 42.059 -0.001 0.000 0.904 101 L HN 0.433 nan 8.230 nan 0.000 0.435 102 E N 0.103 120.304 120.200 0.002 0.000 2.150 102 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 102 E C 2.375 178.976 176.600 0.001 0.000 0.985 102 E CA 1.177 57.578 56.400 0.001 0.000 0.814 102 E CB -0.127 29.574 29.700 0.002 0.000 0.752 102 E HN 0.392 nan 8.360 nan 0.000 0.466 103 S N 1.262 116.964 115.700 0.004 0.000 2.356 103 S HA -0.092 4.377 4.470 -0.001 0.000 0.223 103 S C 2.183 176.785 174.600 0.003 0.000 1.032 103 S CA 0.756 58.960 58.200 0.006 0.000 1.005 103 S CB -0.268 62.939 63.200 0.011 0.000 0.867 103 S HN 0.193 nan 8.310 nan 0.000 0.449 104 L N 0.984 122.208 121.223 0.001 0.000 2.012 104 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 104 L C 2.282 179.147 176.870 -0.009 0.000 1.073 104 L CA 1.344 56.182 54.840 -0.005 0.000 0.748 104 L CB -0.685 41.369 42.059 -0.009 0.000 0.891 104 L HN 0.297 nan 8.230 nan 0.000 0.431 105 I N -0.606 119.959 120.570 -0.008 0.000 2.286 105 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 105 I C 2.497 178.610 176.117 -0.008 0.000 1.115 105 I CA 1.447 62.741 61.300 -0.010 0.000 1.392 105 I CB -0.468 37.527 38.000 -0.008 0.000 1.065 105 I HN 0.275 nan 8.210 nan 0.000 0.418 106 T N 1.062 115.613 114.554 -0.005 0.000 2.777 106 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 106 T C 1.882 176.579 174.700 -0.004 0.000 1.040 106 T CA 1.204 63.302 62.100 -0.003 0.000 1.141 106 T CB -0.188 68.679 68.868 -0.000 0.000 0.868 106 T HN 0.246 nan 8.240 nan 0.000 0.444 107 L N 0.287 121.508 121.223 -0.003 0.000 2.313 107 L HA 0.129 4.468 4.340 -0.001 0.000 0.214 107 L C 1.213 178.078 176.870 -0.009 0.000 1.119 107 L CA 0.303 55.141 54.840 -0.003 0.000 0.809 107 L CB -0.412 41.648 42.059 0.001 0.000 0.933 107 L HN 0.317 nan 8.230 nan 0.000 0.449 108 Q N 0.755 120.547 119.800 -0.014 0.000 2.431 108 Q HA -0.166 4.173 4.340 -0.001 0.000 0.344 108 Q C -2.059 173.925 176.000 -0.027 0.000 1.384 108 Q CA -0.530 55.260 55.803 -0.022 0.000 0.984 108 Q CB -0.789 27.937 28.738 -0.021 0.000 1.204 108 Q HN 0.272 nan 8.270 nan 0.000 0.392 109 P HA -0.006 nan 4.420 nan 0.000 0.272 109 P C 0.059 177.326 177.300 -0.054 0.000 1.240 109 P CA -0.075 63.005 63.100 -0.034 0.000 0.791 109 P CB 0.563 32.244 31.700 -0.030 0.000 0.978 110 D N -0.843 119.522 120.400 -0.059 0.000 2.277 110 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 110 D C 0.450 176.678 176.300 -0.120 0.000 0.962 110 D CA 1.085 55.040 54.000 -0.075 0.000 0.865 110 D CB 0.344 41.108 40.800 -0.060 0.000 0.939 110 D HN 0.088 nan 8.370 nan 0.000 0.510 111 V N 0.178 119.994 119.914 -0.163 0.000 3.000 111 V HA 0.280 4.399 4.120 -0.001 0.000 0.300 111 V C -1.666 174.237 176.094 -0.319 0.000 1.251 111 V CA -0.744 61.374 62.300 -0.304 0.000 0.972 111 V CB 2.549 34.071 31.823 -0.502 0.000 1.065 111 V HN -0.272 nan 8.190 nan 0.000 0.431 112 V N 6.741 126.453 119.914 -0.335 0.000 2.384 112 V HA 0.559 4.678 4.120 -0.001 0.000 0.287 112 V C -0.592 175.298 176.094 -0.340 0.000 1.020 112 V CA -0.376 61.788 62.300 -0.227 0.000 0.850 112 V CB 1.380 33.138 31.823 -0.108 0.000 0.987 112 V HN 0.689 nan 8.190 nan 0.000 0.436 113 F N 5.387 125.317 119.950 -0.035 0.000 2.408 113 F HA 0.673 5.200 4.527 -0.001 0.000 0.344 113 F C 0.114 175.896 175.800 -0.031 0.000 1.112 113 F CA -0.453 57.524 58.000 -0.039 0.000 1.096 113 F CB 1.352 40.323 39.000 -0.047 0.000 1.129 113 F HN 0.306 nan 8.300 nan 0.000 0.486 114 I N 2.193 122.849 120.570 0.143 0.000 2.722 114 I HA 0.504 4.674 4.170 -0.001 0.000 0.295 114 I C -0.736 175.406 176.117 0.042 0.000 1.161 114 I CA -0.309 61.033 61.300 0.069 0.000 1.032 114 I CB 2.154 40.173 38.000 0.032 0.000 1.244 114 I HN 0.713 nan 8.210 nan 0.000 0.421 115 T N 1.557 116.124 114.554 0.022 0.000 2.942 115 T HA 0.516 4.866 4.350 -0.001 0.000 0.289 115 T C -0.410 174.306 174.700 0.027 0.000 1.044 115 T CA -0.266 61.811 62.100 -0.038 0.000 1.023 115 T CB 1.022 69.876 68.868 -0.024 0.000 1.123 115 T HN 0.615 nan 8.240 nan 0.000 0.512 116 Y N -1.278 118.995 120.300 -0.045 0.000 3.389 116 Y HA -0.100 4.449 4.550 -0.001 0.000 0.213 116 Y C 0.396 176.271 175.900 -0.041 0.000 1.272 116 Y CA 0.588 58.655 58.100 -0.056 0.000 1.444 116 Y CB -2.572 35.825 38.460 -0.105 0.000 1.445 116 Y HN 0.851 nan 8.280 nan 0.000 0.583 117 V N -2.669 117.268 119.914 0.040 0.000 3.074 117 V HA 0.934 5.053 4.120 -0.001 0.000 0.314 117 V C -0.042 176.057 176.094 0.008 0.000 1.117 117 V CA -0.652 61.665 62.300 0.028 0.000 1.014 117 V CB 2.544 34.379 31.823 0.020 0.000 1.057 117 V HN 0.116 nan 8.190 nan 0.000 0.438 118 D N 0.806 121.212 120.400 0.011 0.000 2.487 118 D HA 0.463 5.103 4.640 -0.001 0.000 0.262 118 D C 0.174 176.476 176.300 0.003 0.000 1.130 118 D CA -0.876 53.127 54.000 0.006 0.000 1.038 118 D CB 0.828 41.635 40.800 0.011 0.000 1.142 118 D HN 0.673 nan 8.370 nan 0.000 0.575 125 I N 1.356 121.920 120.570 -0.010 0.000 2.179 125 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 125 I C 2.518 178.622 176.117 -0.020 0.000 1.088 125 I CA 1.452 62.744 61.300 -0.013 0.000 1.357 125 I CB -0.254 37.738 38.000 -0.013 0.000 1.051 125 I HN 0.206 nan 8.210 nan 0.000 0.409 126 Q N 1.161 120.946 119.800 -0.025 0.000 2.061 126 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 126 Q C 0.896 176.881 176.000 -0.025 0.000 0.984 126 Q CA 1.299 57.083 55.803 -0.031 0.000 0.846 126 Q CB 0.124 28.843 28.738 -0.032 0.000 0.902 126 Q HN 0.517 nan 8.270 nan 0.000 0.421 130 G N 1.850 110.635 108.800 -0.024 0.000 2.160 130 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.251 130 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.251 130 G C -0.091 174.787 174.900 -0.037 0.000 1.008 130 G CA 0.467 45.550 45.100 -0.028 0.000 0.724 130 G HN 0.873 nan 8.290 nan 0.000 0.514 131 I N 0.536 121.080 120.570 -0.044 0.000 2.433 131 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 131 I C -2.213 173.858 176.117 -0.076 0.000 1.001 131 I CA -2.787 58.477 61.300 -0.061 0.000 1.119 131 I CB 2.293 40.256 38.000 -0.062 0.000 1.289 131 I HN -0.198 nan 8.210 nan 0.000 0.438 132 P HA 0.044 nan 4.420 nan 0.000 0.265 132 P C -0.881 176.331 177.300 -0.146 0.000 1.193 132 P CA 0.024 63.060 63.100 -0.107 0.000 0.765 132 P CB 0.517 32.145 31.700 -0.119 0.000 0.823 133 V N 4.932 124.775 119.914 -0.119 0.000 2.495 133 V HA 0.317 4.436 4.120 -0.001 0.000 0.298 133 V C 0.006 176.028 176.094 -0.121 0.000 1.031 133 V CA -0.562 61.660 62.300 -0.129 0.000 0.871 133 V CB 2.212 33.992 31.823 -0.072 0.000 0.988 133 V HN 0.185 nan 8.190 nan 0.000 0.432 134 V N 5.573 125.388 119.914 -0.166 0.000 2.407 134 V HA 0.372 4.491 4.120 -0.001 0.000 0.291 134 V C -0.120 175.993 176.094 0.030 0.000 1.018 134 V CA -0.650 61.604 62.300 -0.076 0.000 0.842 134 V CB 1.899 33.639 31.823 -0.137 0.000 0.996 134 V HN 0.618 nan 8.190 nan 0.000 0.426 135 V N 7.062 126.995 119.914 0.031 0.000 2.455 135 V HA 0.371 4.490 4.120 -0.001 0.000 0.273 135 V C 0.200 176.319 176.094 0.042 0.000 1.045 135 V CA -0.071 62.247 62.300 0.030 0.000 0.976 135 V CB 0.977 32.799 31.823 -0.000 0.000 0.993 135 V HN 0.607 nan 8.190 nan 0.000 0.475 136 L N 3.711 124.958 121.223 0.040 0.000 2.331 136 L HA 0.801 5.141 4.340 -0.001 0.000 0.268 136 L C 0.126 176.959 176.870 -0.062 0.000 1.015 136 L CA -0.331 54.514 54.840 0.007 0.000 0.807 136 L CB 1.952 44.021 42.059 0.017 0.000 1.293 136 L HN 0.660 nan 8.230 nan 0.000 0.451 137 S N -1.369 114.285 115.700 -0.077 0.000 2.543 137 S HA 0.393 4.863 4.470 -0.001 0.000 0.271 137 S C -0.350 174.213 174.600 -0.061 0.000 1.148 137 S CA -0.498 57.629 58.200 -0.122 0.000 0.914 137 S CB 0.846 63.967 63.200 -0.131 0.000 1.096 137 S HN 0.459 nan 8.310 nan 0.000 0.471 138 Y N 3.527 123.708 120.300 -0.198 0.000 2.544 138 Y HA 0.274 4.824 4.550 -0.001 0.000 0.286 138 Y C 2.017 177.870 175.900 -0.078 0.000 1.141 138 Y CA 0.810 58.864 58.100 -0.077 0.000 1.299 138 Y CB -0.451 38.023 38.460 0.023 0.000 1.030 138 Y HN 1.122 nan 8.280 nan 0.000 0.543 139 G N 0.711 109.524 108.800 0.022 0.000 2.566 139 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.280 139 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.280 139 G C -0.000 174.923 174.900 0.038 0.000 1.225 139 G CA -0.007 45.091 45.100 -0.004 0.000 0.966 139 G HN 0.360 nan 8.290 nan 0.000 0.560 140 N N 1.319 120.021 118.700 0.004 0.000 2.452 140 N HA 0.243 4.982 4.740 -0.001 0.000 0.266 140 N C 1.559 177.080 175.510 0.018 0.000 1.175 140 N CA 0.015 53.072 53.050 0.012 0.000 0.945 140 N CB 0.519 38.996 38.487 -0.017 0.000 1.063 140 N HN 0.477 nan 8.380 nan 0.000 0.472 141 L N 2.336 123.591 121.223 0.054 0.000 2.599 141 L HA 0.156 4.496 4.340 -0.001 0.000 0.230 141 L C 1.820 178.684 176.870 -0.010 0.000 1.141 141 L CA 0.101 54.979 54.840 0.063 0.000 0.877 141 L CB -0.022 42.110 42.059 0.121 0.000 1.009 141 L HN 0.543 nan 8.230 nan 0.000 0.447 142 G N -0.742 108.031 108.800 -0.044 0.000 3.314 142 G HA2 0.090 4.050 3.960 -0.001 0.000 0.238 142 G HA3 0.090 4.050 3.960 -0.001 0.000 0.238 142 G C 0.304 175.096 174.900 -0.179 0.000 1.184 142 G CA 0.217 45.262 45.100 -0.092 0.000 0.806 142 G HN 0.201 nan 8.290 nan 0.000 0.536 143 T N -1.663 112.754 114.554 -0.228 0.000 2.894 143 T HA 0.442 4.791 4.350 -0.001 0.000 0.309 143 T C -0.399 174.111 174.700 -0.316 0.000 1.208 143 T CA -0.555 61.390 62.100 -0.258 0.000 1.016 143 T CB 1.014 69.802 68.868 -0.133 0.000 1.192 143 T HN -0.102 nan 8.240 nan 0.000 0.491 144 F N 1.413 121.313 119.950 -0.084 0.000 2.797 144 F HA 0.378 4.905 4.527 -0.001 0.000 0.302 144 F C 1.655 177.411 175.800 -0.072 0.000 1.130 144 F CA 0.096 58.057 58.000 -0.065 0.000 1.387 144 F CB 0.340 39.312 39.000 -0.046 0.000 1.107 144 F HN 0.575 nan 8.300 nan 0.000 0.577 145 E N 0.098 120.279 120.200 -0.033 0.000 3.858 145 E HA 0.021 4.371 4.350 -0.001 0.000 0.208 145 E C -0.584 175.724 176.600 -0.487 0.000 1.041 145 E CA -0.157 56.115 56.400 -0.213 0.000 1.368 145 E CB 0.293 30.047 29.700 0.091 0.000 1.176 145 E HN 0.126 nan 8.360 nan 0.000 0.448 146 D N 1.494 121.540 120.400 -0.589 0.000 2.390 146 D HA -0.018 4.621 4.640 -0.001 0.000 0.249 146 D C 0.787 176.760 176.300 -0.546 0.000 1.144 146 D CA 0.159 53.908 54.000 -0.418 0.000 0.880 146 D CB 1.142 41.787 40.800 -0.259 0.000 1.182 146 D HN 0.050 nan 8.370 nan 0.000 0.451 147 E N 2.826 122.870 120.200 -0.259 0.000 2.208 147 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 147 E C 1.043 177.599 176.600 -0.074 0.000 0.988 147 E CA 0.740 57.070 56.400 -0.117 0.000 0.828 147 E CB 0.155 29.846 29.700 -0.015 0.000 0.763 147 E HN 0.568 nan 8.360 nan 0.000 0.478 148 D N 0.466 120.806 120.400 -0.100 0.000 2.149 148 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 148 D C 2.049 178.294 176.300 -0.092 0.000 0.972 148 D CA 0.323 54.282 54.000 -0.069 0.000 0.835 148 D CB -0.171 40.590 40.800 -0.064 0.000 0.966 148 D HN 0.107 nan 8.370 nan 0.000 0.476 149 L N 0.305 121.426 121.223 -0.171 0.000 2.017 149 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 149 L C 1.960 178.819 176.870 -0.018 0.000 1.073 149 L CA 1.585 56.303 54.840 -0.204 0.000 0.745 149 L CB -0.701 41.181 42.059 -0.295 0.000 0.894 149 L HN -0.145 nan 8.230 nan 0.000 0.432 150 F N 0.097 120.012 119.950 -0.058 0.000 2.134 150 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 150 F C 2.777 178.559 175.800 -0.029 0.000 1.097 150 F CA 1.433 59.411 58.000 -0.036 0.000 1.264 150 F CB -1.258 37.733 39.000 -0.015 0.000 1.001 150 F HN 0.175 nan 8.300 nan 0.000 0.479 151 R N 0.778 121.371 120.500 0.154 0.000 2.091 151 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 151 R C 2.152 178.482 176.300 0.051 0.000 1.136 151 R CA 1.962 58.114 56.100 0.087 0.000 0.959 151 R CB -1.056 29.277 30.300 0.055 0.000 0.856 151 R HN 0.107 nan 8.270 nan 0.000 0.437 152 S N 0.269 115.977 115.700 0.013 0.000 2.359 152 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 152 S C 1.930 176.508 174.600 -0.037 0.000 1.035 152 S CA 1.605 59.789 58.200 -0.026 0.000 1.018 152 S CB -0.331 62.813 63.200 -0.092 0.000 0.876 152 S HN 0.329 nan 8.310 nan 0.000 0.448 153 I N 1.572 122.135 120.570 -0.011 0.000 2.179 153 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 153 I C 2.564 178.682 176.117 0.002 0.000 1.088 153 I CA 1.080 62.375 61.300 -0.008 0.000 1.357 153 I CB -0.370 37.659 38.000 0.048 0.000 1.051 153 I HN 0.194 nan 8.210 nan 0.000 0.409 154 E N 0.555 120.776 120.200 0.036 0.000 2.051 154 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 154 E C 2.119 178.745 176.600 0.044 0.000 0.991 154 E CA 1.229 57.657 56.400 0.046 0.000 0.799 154 E CB -0.582 29.157 29.700 0.064 0.000 0.748 154 E HN 0.342 nan 8.360 nan 0.000 0.449 155 L N 0.976 122.227 121.223 0.046 0.000 2.027 155 L HA -0.047 4.293 4.340 -0.001 0.000 0.206 155 L C 2.233 179.130 176.870 0.044 0.000 1.074 155 L CA 2.235 57.115 54.840 0.067 0.000 0.745 155 L CB -0.857 41.251 42.059 0.081 0.000 0.898 155 L HN 0.047 nan 8.230 nan 0.000 0.433 156 A N -0.192 122.618 122.820 -0.017 0.000 1.933 156 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 156 A C 1.680 179.223 177.584 -0.069 0.000 1.175 156 A CA 0.993 52.960 52.037 -0.118 0.000 0.628 156 A CB -1.752 16.966 19.000 -0.471 0.000 0.814 156 A HN 0.539 nan 8.150 nan 0.000 0.444 160 L N 1.634 122.904 121.223 0.078 0.000 2.607 160 L HA 0.379 4.719 4.340 -0.001 0.000 0.228 160 L C 1.203 178.101 176.870 0.046 0.000 1.123 160 L CA 0.781 55.659 54.840 0.064 0.000 0.890 160 L CB 0.093 42.168 42.059 0.026 0.000 1.103 160 L HN 0.459 nan 8.230 nan 0.000 0.468 161 G N 1.484 110.318 108.800 0.057 0.000 2.314 161 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.292 161 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.292 161 G C 0.386 175.305 174.900 0.032 0.000 1.059 161 G CA -0.048 45.083 45.100 0.052 0.000 0.982 161 G HN 0.292 nan 8.290 nan 0.000 0.505 162 R N -0.672 119.842 120.500 0.024 0.000 2.698 162 R HA 0.219 4.558 4.340 -0.001 0.000 0.422 162 R C 1.327 177.640 176.300 0.022 0.000 1.073 162 R CA -0.027 56.080 56.100 0.012 0.000 1.054 162 R CB 0.114 30.406 30.300 -0.013 0.000 1.373 162 R HN 0.645 nan 8.270 nan 0.000 0.593 163 E N 0.722 120.943 120.200 0.035 0.000 2.047 163 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 163 E C 1.146 177.780 176.600 0.057 0.000 0.987 163 E CA 0.948 57.374 56.400 0.044 0.000 0.799 163 E CB 0.353 30.078 29.700 0.041 0.000 0.752 163 E HN 0.150 nan 8.360 nan 0.000 0.449 164 E N 0.700 120.929 120.200 0.049 0.000 2.058 164 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 164 E C 2.087 178.745 176.600 0.095 0.000 0.997 164 E CA 0.995 57.436 56.400 0.068 0.000 0.801 164 E CB -0.196 29.532 29.700 0.047 0.000 0.746 164 E HN 0.009 nan 8.360 nan 0.000 0.450 165 R N 1.190 121.722 120.500 0.054 0.000 2.091 165 R HA -0.080 4.259 4.340 -0.001 0.000 0.238 165 R C 2.106 178.430 176.300 0.039 0.000 1.136 165 R CA 1.849 57.967 56.100 0.031 0.000 0.959 165 R CB -0.873 29.422 30.300 -0.009 0.000 0.856 165 R HN 0.132 nan 8.270 nan 0.000 0.437 166 A N 0.340 123.185 122.820 0.041 0.000 1.883 166 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 166 A C 2.318 179.927 177.584 0.041 0.000 1.186 166 A CA 1.882 53.941 52.037 0.035 0.000 0.624 166 A CB -1.149 17.870 19.000 0.033 0.000 0.822 166 A HN 0.688 nan 8.150 nan 0.000 0.444 167 H N -0.270 118.796 119.070 -0.006 0.000 2.353 167 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 167 H C 1.961 177.286 175.328 -0.005 0.000 1.090 167 H CA 1.930 57.964 56.048 -0.022 0.000 1.327 167 H CB 0.020 29.776 29.762 -0.011 0.000 1.383 167 H HN 0.656 nan 8.280 nan 0.000 0.508 168 E N -0.146 120.079 120.200 0.041 0.000 2.077 168 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 168 E C 2.525 179.215 176.600 0.150 0.000 0.989 168 E CA 1.219 57.674 56.400 0.092 0.000 0.800 168 E CB 0.183 30.023 29.700 0.233 0.000 0.746 168 E HN 0.222 nan 8.360 nan 0.000 0.452 169 V N 0.549 120.539 119.914 0.126 0.000 2.307 169 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 169 V C 2.268 178.362 176.094 0.001 0.000 1.045 169 V CA 1.340 63.729 62.300 0.147 0.000 1.024 169 V CB -0.309 31.533 31.823 0.031 0.000 0.651 169 V HN 0.146 nan 8.190 nan 0.000 0.449 170 V N 0.414 120.216 119.914 -0.187 0.000 2.343 170 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 170 V C 2.292 178.087 176.094 -0.498 0.000 1.051 170 V CA 2.411 64.414 62.300 -0.495 0.000 1.036 170 V CB -0.683 30.754 31.823 -0.644 0.000 0.654 170 V HN 0.646 nan 8.190 nan 0.000 0.451 171 D N -0.534 119.607 120.400 -0.432 0.000 2.117 171 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 171 D C 1.926 178.081 176.300 -0.241 0.000 0.987 171 D CA 1.258 55.033 54.000 -0.375 0.000 0.829 171 D CB -0.194 40.343 40.800 -0.437 0.000 0.961 171 D HN 0.386 nan 8.370 nan 0.000 0.460 172 F N 0.621 120.369 119.950 -0.336 0.000 2.126 172 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 172 F C 1.947 177.581 175.800 -0.277 0.000 1.096 172 F CA 1.381 59.140 58.000 -0.402 0.000 1.255 172 F CB -0.142 38.478 39.000 -0.634 0.000 0.997 172 F HN 0.008 nan 8.300 nan 0.000 0.479 173 I N -0.242 120.299 120.570 -0.049 0.000 2.202 173 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 173 I C 1.736 177.785 176.117 -0.114 0.000 1.091 173 I CA 0.743 62.015 61.300 -0.046 0.000 1.368 173 I CB -0.513 37.575 38.000 0.148 0.000 1.058 173 I HN -0.060 nan 8.210 nan 0.000 0.410 177 Q N 1.178 120.838 119.800 -0.235 0.000 2.061 177 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 177 Q C 1.552 177.484 176.000 -0.112 0.000 0.984 177 Q CA 2.757 58.470 55.803 -0.151 0.000 0.846 177 Q CB -0.354 28.374 28.738 -0.017 0.000 0.902 177 Q HN 0.748 nan 8.270 nan 0.000 0.421 178 E N -0.052 120.084 120.200 -0.106 0.000 2.110 178 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 178 E C 1.684 178.215 176.600 -0.115 0.000 0.988 178 E CA 1.220 57.565 56.400 -0.092 0.000 0.804 178 E CB -0.148 29.498 29.700 -0.091 0.000 0.745 178 E HN 0.536 nan 8.360 nan 0.000 0.458 179 D N 0.432 120.747 120.400 -0.142 0.000 2.117 179 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 179 D C 1.882 178.066 176.300 -0.193 0.000 0.982 179 D CA 0.847 54.757 54.000 -0.149 0.000 0.828 179 D CB 0.027 40.763 40.800 -0.106 0.000 0.967 179 D HN 0.061 nan 8.370 nan 0.000 0.464 180 L N -0.383 120.701 121.223 -0.232 0.000 2.046 180 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 180 L C 2.586 179.394 176.870 -0.104 0.000 1.077 180 L CA 0.581 55.282 54.840 -0.232 0.000 0.747 180 L CB -0.445 41.425 42.059 -0.315 0.000 0.896 180 L HN 0.031 nan 8.230 nan 0.000 0.432 181 V N -0.537 119.331 119.914 -0.077 0.000 2.287 181 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 181 V C 2.568 178.631 176.094 -0.052 0.000 1.053 181 V CA 2.468 64.751 62.300 -0.028 0.000 1.027 181 V CB -0.949 30.865 31.823 -0.015 0.000 0.646 181 V HN 0.483 nan 8.190 nan 0.000 0.447 182 T N -0.206 114.293 114.554 -0.092 0.000 2.652 182 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 182 T C 2.046 176.661 174.700 -0.141 0.000 1.039 182 T CA 1.829 63.864 62.100 -0.109 0.000 1.153 182 T CB -0.303 68.493 68.868 -0.120 0.000 0.863 182 T HN 0.428 nan 8.240 nan 0.000 0.428 183 R N 1.255 121.634 120.500 -0.202 0.000 2.152 183 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 183 R C 2.695 178.887 176.300 -0.180 0.000 1.117 183 R CA 1.559 57.487 56.100 -0.286 0.000 0.981 183 R CB -0.229 29.697 30.300 -0.624 0.000 0.870 183 R HN 0.475 nan 8.270 nan 0.000 0.451 184 S N 0.054 115.684 115.700 -0.116 0.000 2.548 184 S HA 0.024 4.493 4.470 -0.001 0.000 0.215 184 S C 0.685 175.247 174.600 -0.064 0.000 0.976 184 S CA -0.326 57.750 58.200 -0.207 0.000 0.908 184 S CB 0.253 63.352 63.200 -0.167 0.000 0.781 184 S HN 0.067 nan 8.310 nan 0.000 0.519 185 E N 1.837 122.005 120.200 -0.053 0.000 2.417 185 E HA 0.280 4.629 4.350 -0.001 0.000 0.261 185 E C 1.186 177.731 176.600 -0.092 0.000 1.000 185 E CA 1.097 57.463 56.400 -0.057 0.000 0.919 185 E CB 0.408 30.065 29.700 -0.071 0.000 0.955 185 E HN 0.566 nan 8.360 nan 0.000 0.455 186 G N 2.797 111.525 108.800 -0.119 0.000 2.179 186 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 186 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 186 G C 0.344 175.192 174.900 -0.087 0.000 0.977 186 G CA 0.380 45.416 45.100 -0.107 0.000 0.641 186 G HN 0.706 nan 8.290 nan 0.000 0.533 187 V N -2.088 117.769 119.914 -0.095 0.000 2.644 187 V HA 0.795 4.914 4.120 -0.001 0.000 0.295 187 V C 0.446 176.569 176.094 0.049 0.000 1.053 187 V CA -1.606 60.643 62.300 -0.084 0.000 0.987 187 V CB 1.766 33.406 31.823 -0.305 0.000 1.006 187 V HN 0.170 nan 8.190 nan 0.000 0.472 188 E N 2.178 122.432 120.200 0.090 0.000 2.392 188 E HA 0.226 4.576 4.350 -0.001 0.000 0.264 188 E C -0.059 176.692 176.600 0.251 0.000 1.024 188 E CA 0.173 56.655 56.400 0.136 0.000 0.903 188 E CB 1.118 30.883 29.700 0.109 0.000 0.963 188 E HN 0.828 nan 8.360 nan 0.000 0.432 189 S N 4.853 120.700 115.700 0.245 0.000 2.430 189 S HA 0.312 4.782 4.470 -0.001 0.000 0.289 189 S C -1.998 172.699 174.600 0.162 0.000 1.143 189 S CA -1.175 57.189 58.200 0.272 0.000 1.067 189 S CB 0.793 64.163 63.200 0.284 0.000 0.964 189 S HN 0.326 nan 8.310 nan 0.000 0.485 190 P HA 0.243 nan 4.420 nan 0.000 0.279 190 P C -0.209 177.130 177.300 0.066 0.000 1.252 190 P CA -0.553 62.622 63.100 0.125 0.000 0.811 190 P CB 0.392 32.210 31.700 0.198 0.000 1.035 191 T N -1.375 113.231 114.554 0.087 0.000 2.907 191 T HA 0.490 4.840 4.350 -0.001 0.000 0.298 191 T C 0.380 175.120 174.700 0.067 0.000 1.017 191 T CA -0.443 61.681 62.100 0.040 0.000 1.118 191 T CB 0.214 69.111 68.868 0.048 0.000 0.948 191 T HN 0.455 nan 8.240 nan 0.000 0.531 192 V N 0.492 120.377 119.914 -0.048 0.000 3.114 192 V HA 0.843 4.963 4.120 -0.001 0.000 0.308 192 V C -1.624 174.501 176.094 0.051 0.000 1.168 192 V CA -1.446 60.826 62.300 -0.047 0.000 1.015 192 V CB 1.728 33.255 31.823 -0.494 0.000 1.050 192 V HN 1.020 nan 8.190 nan 0.000 0.433 193 Y N 1.342 121.729 120.300 0.145 0.000 2.504 193 Y HA 0.780 5.330 4.550 -0.001 0.000 0.344 193 Y C -1.205 174.981 175.900 0.476 0.000 1.023 193 Y CA -0.854 57.394 58.100 0.246 0.000 1.020 193 Y CB 2.220 40.780 38.460 0.167 0.000 1.282 193 Y HN 0.862 nan 8.280 nan 0.000 0.454 194 V N 5.834 125.577 119.914 -0.286 0.000 2.459 194 V HA 0.959 5.079 4.120 -0.001 0.000 0.295 194 V C -0.349 175.366 176.094 -0.633 0.000 1.029 194 V CA 0.283 62.399 62.300 -0.307 0.000 0.874 194 V CB 1.050 32.471 31.823 -0.671 0.000 0.985 194 V HN 1.019 nan 8.190 nan 0.000 0.438 195 G N 3.175 111.907 108.800 -0.114 0.000 2.730 195 G HA2 0.610 4.570 3.960 -0.001 0.000 0.289 195 G HA3 0.610 4.570 3.960 -0.001 0.000 0.289 195 G C 0.562 175.538 174.900 0.128 0.000 1.341 195 G CA -0.313 44.837 45.100 0.083 0.000 0.932 195 G HN 1.883 nan 8.290 nan 0.000 0.481 196 G N -1.141 107.774 108.800 0.191 0.000 2.143 196 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.249 196 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.249 196 G C 0.450 175.450 174.900 0.166 0.000 0.981 196 G CA 0.268 45.487 45.100 0.198 0.000 0.665 196 G HN 0.752 nan 8.290 nan 0.000 0.528 197 I N 2.008 122.653 120.570 0.125 0.000 2.598 197 I HA 0.320 4.490 4.170 -0.001 0.000 0.284 197 I C 1.563 177.831 176.117 0.251 0.000 1.140 197 I CA 0.436 61.799 61.300 0.106 0.000 1.420 197 I CB 0.649 38.659 38.000 0.018 0.000 1.387 197 I HN 0.181 nan 8.210 nan 0.000 0.553 198 G N 5.786 114.706 108.800 0.201 0.000 2.441 198 G HA2 0.208 4.167 3.960 -0.001 0.000 0.243 198 G HA3 0.208 4.167 3.960 -0.001 0.000 0.243 198 G C -1.087 173.985 174.900 0.288 0.000 1.281 198 G CA 0.183 45.438 45.100 0.258 0.000 0.854 198 G HN 0.586 nan 8.290 nan 0.000 0.560 202 A N 0.494 123.198 122.820 -0.192 0.000 2.371 202 A HA 0.789 5.109 4.320 -0.001 0.000 0.257 202 A C -0.132 177.231 177.584 -0.369 0.000 1.089 202 A CA -0.172 51.778 52.037 -0.145 0.000 0.794 202 A CB 0.333 19.329 19.000 -0.006 0.000 1.029 202 A HN 0.797 nan 8.150 nan 0.000 0.488 203 H N -0.070 119.122 119.070 0.204 0.000 3.008 203 H HA 0.535 5.090 4.556 -0.001 0.000 0.354 203 H C 0.591 176.049 175.328 0.217 0.000 1.252 203 H CA -0.045 56.148 56.048 0.242 0.000 1.117 203 H CB 1.610 31.594 29.762 0.370 0.000 1.857 203 H HN 0.880 nan 8.280 nan 0.000 0.547 204 G N -0.018 109.001 108.800 0.365 0.000 2.882 204 G HA2 0.231 4.191 3.960 -0.001 0.000 0.164 204 G HA3 0.231 4.191 3.960 -0.001 0.000 0.164 204 G C 0.784 175.877 174.900 0.322 0.000 1.429 204 G CA -0.326 44.951 45.100 0.296 0.000 1.059 204 G HN 0.469 nan 8.290 nan 0.000 0.581 205 I N 1.056 121.825 120.570 0.332 0.000 2.614 205 I HA -0.061 4.108 4.170 -0.001 0.000 0.258 205 I C 1.968 178.319 176.117 0.390 0.000 1.189 205 I CA 1.493 63.024 61.300 0.386 0.000 1.462 205 I CB -0.149 38.098 38.000 0.411 0.000 1.092 205 I HN 0.455 nan 8.210 nan 0.000 0.442 206 D N -1.165 119.424 120.400 0.315 0.000 2.349 206 D HA -0.008 4.631 4.640 -0.001 0.000 0.224 206 D C 0.981 177.472 176.300 0.318 0.000 1.029 206 D CA 0.205 54.391 54.000 0.310 0.000 0.879 206 D CB -0.470 40.469 40.800 0.232 0.000 0.906 206 D HN 0.217 nan 8.370 nan 0.000 0.528 207 S N -0.438 115.425 115.700 0.271 0.000 2.420 207 S HA 0.461 4.931 4.470 -0.001 0.000 0.313 207 S C -0.465 174.081 174.600 -0.091 0.000 1.079 207 S CA -0.493 57.749 58.200 0.071 0.000 1.104 207 S CB 0.707 64.056 63.200 0.248 0.000 0.969 207 S HN 0.242 nan 8.310 nan 0.000 0.471 208 T N 3.166 117.500 114.554 -0.366 0.000 2.669 208 T HA 0.594 4.943 4.350 -0.001 0.000 0.283 208 T C -1.779 172.621 174.700 -0.501 0.000 1.019 208 T CA -0.605 61.243 62.100 -0.419 0.000 1.039 208 T CB 1.676 70.306 68.868 -0.398 0.000 1.374 208 T HN 0.673 nan 8.240 nan 0.000 0.523 209 E N -0.130 119.820 120.200 -0.416 0.000 2.304 209 E HA 0.647 4.996 4.350 -0.001 0.000 0.277 209 E C -1.037 175.467 176.600 -0.159 0.000 0.898 209 E CA -0.832 55.407 56.400 -0.269 0.000 0.764 209 E CB 1.796 31.408 29.700 -0.148 0.000 1.216 209 E HN 0.834 nan 8.360 nan 0.000 0.419 213 P HA -0.096 nan 4.420 nan 0.000 0.216 213 P C -1.694 175.318 177.300 -0.480 0.000 1.154 213 P CA 2.081 64.805 63.100 -0.627 0.000 0.865 213 P CB -0.368 30.706 31.700 -1.043 0.000 0.789 214 P HA -0.124 nan 4.420 nan 0.000 0.217 214 P C 1.252 178.529 177.300 -0.039 0.000 1.150 214 P CA 1.171 64.133 63.100 -0.230 0.000 0.832 214 P CB -0.476 30.984 31.700 -0.401 0.000 0.787 215 F N -0.843 119.050 119.950 -0.096 0.000 2.146 215 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 215 F C 2.350 178.131 175.800 -0.032 0.000 1.096 215 F CA 0.480 58.464 58.000 -0.028 0.000 1.275 215 F CB -1.718 37.334 39.000 0.087 0.000 1.008 215 F HN -0.255 nan 8.300 nan 0.000 0.480 216 V N -0.708 119.301 119.914 0.157 0.000 2.343 216 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 216 V C 2.474 178.623 176.094 0.092 0.000 1.051 216 V CA 1.445 63.804 62.300 0.098 0.000 1.036 216 V CB -0.902 30.940 31.823 0.031 0.000 0.654 216 V HN 0.218 nan 8.190 nan 0.000 0.451 217 V N -0.302 119.663 119.914 0.085 0.000 2.594 217 V HA -0.132 3.988 4.120 -0.001 0.000 0.253 217 V C 1.743 177.875 176.094 0.063 0.000 1.069 217 V CA 1.781 64.139 62.300 0.096 0.000 1.082 217 V CB -0.151 31.766 31.823 0.157 0.000 0.680 217 V HN 0.546 nan 8.190 nan 0.000 0.469 218 L N 0.351 121.595 121.223 0.035 0.000 2.628 218 L HA 0.232 4.571 4.340 -0.001 0.000 0.229 218 L C 1.145 177.840 176.870 -0.292 0.000 1.137 218 L CA 0.556 55.374 54.840 -0.038 0.000 0.909 218 L CB -0.650 41.394 42.059 -0.024 0.000 1.137 218 L HN 0.782 nan 8.230 nan 0.000 0.470 219 H N -2.018 117.114 119.070 0.103 0.000 2.636 219 H HA -0.207 4.348 4.556 -0.001 0.000 0.312 219 H C 0.195 175.570 175.328 0.079 0.000 1.106 219 H CA 0.201 56.294 56.048 0.075 0.000 1.139 219 H CB -2.020 27.765 29.762 0.040 0.000 1.423 219 H HN 0.353 nan 8.280 nan 0.000 0.407 220 A N 0.952 123.761 122.820 -0.019 0.000 2.407 220 A HA 0.411 4.730 4.320 -0.001 0.000 0.248 220 A C 0.788 178.326 177.584 -0.076 0.000 1.082 220 A CA -0.273 51.696 52.037 -0.113 0.000 0.785 220 A CB 0.358 19.148 19.000 -0.350 0.000 1.020 220 A HN 0.575 nan 8.150 nan 0.000 0.489 221 R N 2.298 122.755 120.500 -0.072 0.000 2.429 221 R HA 0.044 4.384 4.340 -0.001 0.000 0.302 221 R C -0.302 175.919 176.300 -0.132 0.000 1.268 221 R CA -0.364 55.706 56.100 -0.049 0.000 1.090 221 R CB -0.044 30.254 30.300 -0.004 0.000 1.102 221 R HN 0.706 nan 8.270 nan 0.000 0.522 222 N N 2.378 121.004 118.700 -0.125 0.000 2.431 222 N HA -0.057 4.682 4.740 -0.001 0.000 0.265 222 N C 1.302 176.722 175.510 -0.150 0.000 1.184 222 N CA -0.104 52.873 53.050 -0.121 0.000 0.943 222 N CB 1.316 39.852 38.487 0.081 0.000 1.080 222 N HN 0.338 nan 8.380 nan 0.000 0.477 223 V N 2.617 122.404 119.914 -0.211 0.000 2.867 223 V HA -0.126 3.993 4.120 -0.001 0.000 0.260 223 V C 1.447 177.043 176.094 -0.830 0.000 1.099 223 V CA 1.898 63.922 62.300 -0.460 0.000 1.122 223 V CB -0.934 30.621 31.823 -0.447 0.000 0.708 223 V HN 0.538 nan 8.190 nan 0.000 0.490 224 V N -3.619 115.947 119.914 -0.581 0.000 3.542 224 V HA 0.290 4.410 4.120 -0.001 0.000 0.296 224 V C 1.679 177.645 176.094 -0.213 0.000 1.364 224 V CA 0.871 62.859 62.300 -0.519 0.000 1.118 224 V CB -0.340 31.271 31.823 -0.352 0.000 0.972 224 V HN 0.340 nan 8.190 nan 0.000 0.430 225 D N 2.419 122.728 120.400 -0.150 0.000 2.310 225 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 225 D C 2.135 178.416 176.300 -0.032 0.000 0.965 225 D CA 1.521 55.486 54.000 -0.058 0.000 0.879 225 D CB -0.004 40.782 40.800 -0.023 0.000 0.921 225 D HN 0.891 nan 8.370 nan 0.000 0.510 226 E N 0.370 120.550 120.200 -0.033 0.000 2.273 226 E HA -0.179 4.170 4.350 -0.001 0.000 0.198 226 E C 1.743 178.358 176.600 0.026 0.000 1.002 226 E CA 0.722 57.131 56.400 0.014 0.000 0.828 226 E CB -0.438 29.294 29.700 0.054 0.000 0.747 226 E HN 0.329 nan 8.360 nan 0.000 0.491 227 L N 0.014 121.244 121.223 0.011 0.000 2.554 227 L HA 0.192 4.532 4.340 -0.001 0.000 0.226 227 L C 1.476 178.349 176.870 0.005 0.000 1.137 227 L CA 0.367 55.218 54.840 0.020 0.000 0.863 227 L CB -0.227 41.841 42.059 0.014 0.000 0.985 227 L HN 0.501 nan 8.230 nan 0.000 0.451 228 G N 1.197 109.997 108.800 -0.001 0.000 2.955 228 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.230 228 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.230 228 G C -0.256 174.642 174.900 -0.004 0.000 1.587 228 G CA 0.056 45.157 45.100 0.002 0.000 1.216 228 G HN 0.421 nan 8.290 nan 0.000 0.527 229 E N -0.312 119.883 120.200 -0.008 0.000 2.375 229 E HA 0.554 4.904 4.350 -0.001 0.000 0.280 229 E C 0.156 176.749 176.600 -0.012 0.000 0.972 229 E CA 0.244 56.640 56.400 -0.006 0.000 0.782 229 E CB 1.666 31.368 29.700 0.003 0.000 1.229 229 E HN 2.528 nan 8.360 nan 0.000 0.439 230 G N 1.651 110.447 108.800 -0.008 0.000 2.760 230 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 230 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 230 G C -0.299 174.559 174.900 -0.069 0.000 1.359 230 G CA -0.164 44.936 45.100 -0.000 0.000 0.861 230 G HN 0.963 nan 8.290 nan 0.000 0.541 234 I N -1.064 119.655 120.570 0.249 0.000 2.910 234 I HA 0.722 4.891 4.170 -0.001 0.000 0.310 234 I C -0.417 175.796 176.117 0.160 0.000 1.043 234 I CA -0.692 60.752 61.300 0.240 0.000 1.053 234 I CB 1.316 39.560 38.000 0.407 0.000 1.242 234 I HN 0.414 nan 8.210 nan 0.000 0.452 235 D N 3.703 124.149 120.400 0.077 0.000 2.325 235 D HA 0.312 4.951 4.640 -0.001 0.000 0.251 235 D C -1.791 174.478 176.300 -0.051 0.000 1.196 235 D CA -2.098 51.893 54.000 -0.015 0.000 0.866 235 D CB 1.369 42.131 40.800 -0.064 0.000 1.101 235 D HN 0.372 nan 8.370 nan 0.000 0.476 236 P HA -0.036 nan 4.420 nan 0.000 0.230 236 P C 0.318 177.626 177.300 0.014 0.000 1.158 236 P CA 0.397 63.474 63.100 -0.039 0.000 0.769 236 P CB 0.320 31.927 31.700 -0.155 0.000 0.807 240 L N -0.059 121.011 121.223 -0.254 0.000 2.127 240 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 240 L C 2.257 179.015 176.870 -0.187 0.000 1.089 240 L CA 1.195 55.878 54.840 -0.262 0.000 0.757 240 L CB -0.433 41.482 42.059 -0.241 0.000 0.899 240 L HN 0.145 nan 8.230 nan 0.000 0.434 241 V N -1.904 117.873 119.914 -0.229 0.000 2.379 241 V HA -0.146 3.974 4.120 -0.001 0.000 0.243 241 V C 2.195 178.271 176.094 -0.030 0.000 1.035 241 V CA 1.100 63.295 62.300 -0.175 0.000 1.035 241 V CB -0.461 31.206 31.823 -0.260 0.000 0.673 241 V HN 0.454 nan 8.190 nan 0.000 0.457 242 W N 0.085 121.350 121.300 -0.058 0.000 2.338 242 W HA -0.069 4.591 4.660 -0.001 0.000 0.304 242 W C 1.478 177.967 176.519 -0.051 0.000 1.212 242 W CA 1.260 58.581 57.345 -0.040 0.000 1.264 242 W CB -1.266 28.171 29.460 -0.038 0.000 1.142 242 W HN 0.500 nan 8.180 nan 0.000 0.512 243 N N 0.321 119.106 118.700 0.142 0.000 2.669 243 N HA -0.156 4.584 4.740 -0.001 0.000 0.266 243 N C -2.522 173.017 175.510 0.048 0.000 1.024 243 N CA 0.458 53.525 53.050 0.028 0.000 0.766 243 N CB -0.712 37.766 38.487 -0.015 0.000 0.898 243 N HN -0.020 nan 8.380 nan 0.000 0.548 244 P HA 0.010 nan 4.420 nan 0.000 0.268 244 P C 0.685 178.003 177.300 0.029 0.000 1.205 244 P CA 0.077 63.228 63.100 0.086 0.000 0.771 244 P CB 0.854 32.648 31.700 0.157 0.000 0.858 245 E N 2.091 122.300 120.200 0.015 0.000 2.110 245 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 245 E C -0.320 176.078 176.600 -0.338 0.000 0.988 245 E CA 1.104 57.417 56.400 -0.145 0.000 0.804 245 E CB -0.019 29.602 29.700 -0.131 0.000 0.745 245 E HN 0.486 nan 8.360 nan 0.000 0.458 246 Y N -0.422 119.885 120.300 0.011 0.000 2.409 246 Y HA 0.472 5.021 4.550 -0.001 0.000 0.343 246 Y C -0.256 175.628 175.900 -0.027 0.000 0.973 246 Y CA -0.849 57.230 58.100 -0.035 0.000 1.064 246 Y CB 1.535 39.954 38.460 -0.069 0.000 1.207 246 Y HN -0.126 nan 8.280 nan 0.000 0.452 247 I N 3.835 124.428 120.570 0.038 0.000 2.433 247 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 247 I C -1.315 174.776 176.117 -0.044 0.000 1.001 247 I CA -0.684 60.702 61.300 0.143 0.000 1.119 247 I CB 1.368 39.498 38.000 0.216 0.000 1.289 247 I HN 0.407 nan 8.210 nan 0.000 0.438 248 F N 6.215 126.426 119.950 0.436 0.000 2.444 248 F HA 0.483 5.010 4.527 -0.001 0.000 0.342 248 F C -0.010 175.966 175.800 0.292 0.000 1.121 248 F CA -0.744 57.502 58.000 0.410 0.000 0.997 248 F CB 1.504 40.744 39.000 0.400 0.000 1.130 248 F HN 0.111 nan 8.300 nan 0.000 0.454 249 I N 3.099 123.921 120.570 0.420 0.000 2.328 249 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 249 I C 0.004 176.278 176.117 0.261 0.000 1.012 249 I CA -0.639 60.840 61.300 0.297 0.000 1.195 249 I CB 0.883 39.031 38.000 0.246 0.000 1.350 249 I HN 0.555 nan 8.210 nan 0.000 0.464 250 D N 6.042 126.551 120.400 0.182 0.000 2.434 250 D HA -0.042 4.597 4.640 -0.001 0.000 0.252 250 D C 0.917 177.280 176.300 0.104 0.000 1.185 250 D CA 0.397 54.470 54.000 0.121 0.000 0.886 250 D CB 1.058 41.883 40.800 0.042 0.000 1.148 250 D HN 0.521 nan 8.370 nan 0.000 0.483 251 E N 2.710 122.953 120.200 0.072 0.000 2.478 251 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 251 E C 1.332 178.018 176.600 0.144 0.000 1.046 251 E CA 0.128 56.593 56.400 0.108 0.000 0.870 251 E CB 0.096 29.879 29.700 0.139 0.000 0.818 251 E HN 0.463 nan 8.360 nan 0.000 0.527 252 N N 0.154 118.867 118.700 0.021 0.000 2.223 252 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 252 N C 1.548 177.141 175.510 0.139 0.000 1.016 252 N CA 1.354 54.469 53.050 0.109 0.000 0.863 252 N CB 0.025 38.535 38.487 0.039 0.000 0.983 252 N HN 0.143 nan 8.380 nan 0.000 0.429 253 G N -0.859 108.022 108.800 0.134 0.000 3.126 253 G HA2 0.030 3.989 3.960 -0.001 0.000 0.224 253 G HA3 0.030 3.989 3.960 -0.001 0.000 0.224 253 G C 1.146 176.132 174.900 0.144 0.000 1.142 253 G CA -0.160 45.030 45.100 0.151 0.000 0.759 253 G HN 0.260 nan 8.290 nan 0.000 0.550 254 L N 1.179 122.480 121.223 0.131 0.000 2.012 254 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 254 L C 2.720 179.639 176.870 0.082 0.000 1.073 254 L CA 2.361 57.267 54.840 0.112 0.000 0.748 254 L CB -0.721 41.400 42.059 0.104 0.000 0.891 254 L HN 0.144 nan 8.230 nan 0.000 0.431 255 S N -0.433 115.308 115.700 0.067 0.000 2.365 255 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 255 S C 1.936 176.572 174.600 0.060 0.000 1.039 255 S CA 1.865 60.091 58.200 0.043 0.000 1.033 255 S CB -0.534 62.681 63.200 0.026 0.000 0.887 255 S HN 0.479 nan 8.310 nan 0.000 0.447 256 L N 0.831 122.105 121.223 0.085 0.000 2.046 256 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 256 L C 2.319 179.268 176.870 0.131 0.000 1.077 256 L CA 0.810 55.715 54.840 0.108 0.000 0.747 256 L CB -0.613 41.526 42.059 0.132 0.000 0.896 256 L HN 0.198 nan 8.230 nan 0.000 0.432 257 V N -0.013 119.986 119.914 0.141 0.000 2.307 257 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 257 V C 2.376 178.507 176.094 0.060 0.000 1.045 257 V CA 1.566 63.959 62.300 0.155 0.000 1.024 257 V CB -0.359 31.574 31.823 0.183 0.000 0.651 257 V HN 0.336 nan 8.190 nan 0.000 0.449 258 L N 0.107 121.352 121.223 0.036 0.000 2.046 258 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 258 L C 2.385 179.288 176.870 0.054 0.000 1.077 258 L CA 2.124 56.969 54.840 0.009 0.000 0.747 258 L CB -0.659 41.398 42.059 -0.004 0.000 0.896 258 L HN 0.420 nan 8.230 nan 0.000 0.432 259 D N -0.076 120.357 120.400 0.056 0.000 2.117 259 D HA -0.241 4.398 4.640 -0.001 0.000 0.198 259 D C 1.808 178.147 176.300 0.066 0.000 0.982 259 D CA 1.231 55.262 54.000 0.052 0.000 0.828 259 D CB 0.068 40.897 40.800 0.049 0.000 0.967 259 D HN 0.181 nan 8.370 nan 0.000 0.464 260 D N -1.371 119.096 120.400 0.113 0.000 2.117 260 D HA -0.232 4.407 4.640 -0.001 0.000 0.197 260 D C 1.865 178.260 176.300 0.158 0.000 0.987 260 D CA 0.951 55.076 54.000 0.207 0.000 0.829 260 D CB -0.446 40.533 40.800 0.298 0.000 0.961 260 D HN 0.355 nan 8.370 nan 0.000 0.460 261 Y N 1.401 121.574 120.300 -0.212 0.000 2.128 261 Y HA -0.166 4.383 4.550 -0.001 0.000 0.284 261 Y C 1.463 177.304 175.900 -0.098 0.000 1.154 261 Y CA 1.581 59.447 58.100 -0.389 0.000 1.149 261 Y CB -0.712 37.418 38.460 -0.550 0.000 0.976 261 Y HN 0.016 nan 8.280 nan 0.000 0.505 265 R N 0.794 121.213 120.500 -0.135 0.000 2.096 265 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 265 R C 1.038 177.316 176.300 -0.037 0.000 1.127 265 R CA 1.938 57.821 56.100 -0.362 0.000 0.968 265 R CB 0.345 30.422 30.300 -0.372 0.000 0.861 265 R HN 0.333 nan 8.270 nan 0.000 0.440 266 E N -0.219 120.012 120.200 0.051 0.000 2.072 266 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 266 E C 1.492 178.160 176.600 0.113 0.000 0.985 266 E CA 1.340 57.784 56.400 0.073 0.000 0.801 266 E CB -0.437 29.301 29.700 0.062 0.000 0.750 266 E HN 0.307 nan 8.360 nan 0.000 0.452 267 F N 0.251 120.216 119.950 0.025 0.000 2.043 267 F HA -0.337 4.189 4.527 -0.001 0.000 0.297 267 F C 1.865 177.638 175.800 -0.045 0.000 1.118 267 F CA 1.724 59.699 58.000 -0.042 0.000 1.202 267 F CB -0.422 38.521 39.000 -0.095 0.000 0.965 267 F HN 0.031 nan 8.300 nan 0.000 0.482 268 Y N 0.596 121.014 120.300 0.196 0.000 2.200 268 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 268 Y C 2.465 178.394 175.900 0.047 0.000 1.137 268 Y CA 1.630 59.820 58.100 0.151 0.000 1.163 268 Y CB -0.539 38.164 38.460 0.406 0.000 0.988 268 Y HN 0.075 nan 8.280 nan 0.000 0.518 269 E N -0.332 119.989 120.200 0.202 0.000 2.409 269 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 269 E C 2.170 178.776 176.600 0.009 0.000 1.024 269 E CA 1.083 57.556 56.400 0.121 0.000 0.861 269 E CB -0.339 29.427 29.700 0.109 0.000 0.788 269 E HN 0.508 nan 8.360 nan 0.000 0.521 270 S N -0.030 115.628 115.700 -0.069 0.000 2.489 270 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 270 S C 1.130 175.630 174.600 -0.166 0.000 0.995 270 S CA -0.102 58.021 58.200 -0.128 0.000 0.934 270 S CB -0.256 62.842 63.200 -0.170 0.000 0.771 270 S HN 0.073 nan 8.310 nan 0.000 0.522 271 L N 2.589 123.696 121.223 -0.195 0.000 2.410 271 L HA 0.229 4.568 4.340 -0.001 0.000 0.273 271 L C 1.421 178.233 176.870 -0.096 0.000 1.152 271 L CA -0.515 54.221 54.840 -0.174 0.000 0.855 271 L CB 0.726 42.674 42.059 -0.185 0.000 1.129 271 L HN 0.167 nan 8.230 nan 0.000 0.463 272 S N 2.210 117.854 115.700 -0.092 0.000 2.400 272 S HA -0.237 4.233 4.470 -0.001 0.000 0.232 272 S C 2.005 176.548 174.600 -0.094 0.000 1.025 272 S CA 1.421 59.572 58.200 -0.082 0.000 0.993 272 S CB -0.140 63.012 63.200 -0.079 0.000 0.808 272 S HN 0.842 nan 8.310 nan 0.000 0.478 273 A N 1.373 124.139 122.820 -0.090 0.000 1.902 273 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 273 A C 1.425 178.957 177.584 -0.085 0.000 1.181 273 A CA 0.941 52.915 52.037 -0.105 0.000 0.623 273 A CB -0.711 18.259 19.000 -0.050 0.000 0.818 273 A HN 0.308 nan 8.150 nan 0.000 0.443 280 Y N 1.476 121.806 120.300 0.050 0.000 2.545 280 Y HA 0.827 5.376 4.550 -0.001 0.000 0.348 280 Y C 0.704 176.821 175.900 0.361 0.000 1.002 280 Y CA -0.705 57.555 58.100 0.268 0.000 1.039 280 Y CB 2.318 41.060 38.460 0.470 0.000 1.271 280 Y HN 0.757 nan 8.280 nan 0.000 0.467 281 G N 2.193 111.304 108.800 0.518 0.000 2.348 281 G HA2 0.610 4.570 3.960 -0.001 0.000 0.312 281 G HA3 0.610 4.570 3.960 -0.001 0.000 0.312 281 G C -0.808 174.374 174.900 0.470 0.000 1.126 281 G CA -0.651 44.686 45.100 0.394 0.000 0.865 281 G HN 0.722 nan 8.290 nan 0.000 0.474 282 I N -0.339 120.495 120.570 0.440 0.000 2.892 282 I HA 0.624 4.794 4.170 -0.001 0.000 0.306 282 I C -0.539 175.721 176.117 0.238 0.000 1.078 282 I CA -1.395 60.196 61.300 0.485 0.000 1.032 282 I CB 2.103 40.458 38.000 0.592 0.000 1.229 282 I HN 0.205 nan 8.210 nan 0.000 0.435 283 L N 4.337 125.673 121.223 0.187 0.000 2.397 283 L HA 0.400 4.739 4.340 -0.001 0.000 0.271 283 L C -2.047 174.842 176.870 0.031 0.000 1.148 283 L CA -1.615 53.227 54.840 0.003 0.000 0.825 283 L CB 0.567 42.626 42.059 -0.000 0.000 1.117 283 L HN 0.449 nan 8.230 nan 0.000 0.456 284 P HA -0.003 nan 4.420 nan 0.000 0.275 284 P C -0.882 176.435 177.300 0.029 0.000 1.227 284 P CA 0.071 63.057 63.100 -0.190 0.000 0.781 284 P CB 0.609 32.035 31.700 -0.457 0.000 0.906 285 Y N 1.591 121.953 120.300 0.104 0.000 2.471 285 Y HA 0.252 4.802 4.550 -0.001 0.000 0.249 285 Y C 1.132 177.152 175.900 0.201 0.000 1.116 285 Y CA -0.234 57.975 58.100 0.181 0.000 1.240 285 Y CB -1.045 37.546 38.460 0.219 0.000 1.251 285 Y HN 0.180 nan 8.280 nan 0.000 0.527 286 N N -0.312 118.416 118.700 0.046 0.000 2.314 286 N HA -0.047 4.692 4.740 -0.001 0.000 0.200 286 N C -0.761 174.853 175.510 0.173 0.000 1.135 286 N CA -0.315 52.795 53.050 0.100 0.000 0.835 286 N CB -0.777 37.665 38.487 -0.076 0.000 0.989 286 N HN 0.446 nan 8.380 nan 0.000 0.478 287 Y N 1.326 121.710 120.300 0.140 0.000 2.486 287 Y HA 0.225 4.774 4.550 -0.001 0.000 0.348 287 Y C -0.350 175.733 175.900 0.305 0.000 1.000 287 Y CA -0.318 57.898 58.100 0.192 0.000 1.253 287 Y CB -0.291 38.284 38.460 0.193 0.000 1.140 287 Y HN 0.189 nan 8.280 nan 0.000 0.526 288 Y N 4.286 124.425 120.300 -0.268 0.000 3.128 288 Y HA -0.297 4.253 4.550 -0.001 0.000 0.187 288 Y C 0.642 176.435 175.900 -0.179 0.000 1.597 288 Y CA 1.055 59.003 58.100 -0.254 0.000 1.183 288 Y CB -1.543 36.860 38.460 -0.095 0.000 1.454 288 Y HN 1.042 nan 8.280 nan 0.000 0.460 289 T N -0.192 114.230 114.554 -0.221 0.000 0.541 289 T HA -0.258 4.092 4.350 -0.001 0.000 0.774 289 T C 0.318 175.007 174.700 -0.019 0.000 0.992 289 T CA 1.303 63.260 62.100 -0.239 0.000 4.077 289 T CB -0.426 68.136 68.868 -0.509 0.000 2.303 289 T HN 0.842 nan 8.240 nan 0.000 0.398 290 T N 3.844 118.413 114.554 0.026 0.000 2.799 290 T HA 0.243 4.592 4.350 -0.001 0.000 0.296 290 T C 0.506 175.472 174.700 0.443 0.000 0.947 290 T CA -0.335 61.970 62.100 0.341 0.000 1.141 290 T CB -0.038 69.077 68.868 0.410 0.000 0.891 290 T HN 0.482 nan 8.240 nan 0.000 0.533 291 N N 4.353 123.343 118.700 0.482 0.000 2.555 291 N HA 0.148 4.887 4.740 -0.001 0.000 0.244 291 N C 1.196 176.997 175.510 0.485 0.000 1.114 291 N CA -0.127 53.236 53.050 0.523 0.000 0.963 291 N CB 0.837 39.624 38.487 0.501 0.000 1.276 291 N HN 0.586 nan 8.380 nan 0.000 0.510 292 I N 0.714 121.601 120.570 0.527 0.000 2.286 292 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 292 I C 2.450 178.739 176.117 0.286 0.000 1.115 292 I CA 1.121 62.646 61.300 0.374 0.000 1.392 292 I CB -0.259 37.955 38.000 0.358 0.000 1.065 292 I HN 0.473 nan 8.210 nan 0.000 0.418 293 G N 0.534 109.557 108.800 0.371 0.000 2.446 293 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 293 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 293 G C 1.656 176.696 174.900 0.233 0.000 1.168 293 G CA 1.483 46.759 45.100 0.294 0.000 0.771 293 G HN 0.306 nan 8.290 nan 0.000 0.551 294 T N 1.705 116.521 114.554 0.437 0.000 2.746 294 T HA 0.032 4.382 4.350 -0.001 0.000 0.267 294 T C 2.807 177.680 174.700 0.289 0.000 1.039 294 T CA 1.493 63.847 62.100 0.423 0.000 1.142 294 T CB -0.380 68.798 68.868 0.516 0.000 0.866 294 T HN 0.381 nan 8.240 nan 0.000 0.444 295 A N 1.396 124.287 122.820 0.119 0.000 1.877 295 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 295 A C 2.320 179.912 177.584 0.013 0.000 1.186 295 A CA 1.233 53.143 52.037 -0.213 0.000 0.620 295 A CB -0.891 17.721 19.000 -0.648 0.000 0.822 295 A HN 0.473 nan 8.150 nan 0.000 0.443 296 L N -0.839 120.358 121.223 -0.042 0.000 2.046 296 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 296 L C 3.113 180.021 176.870 0.063 0.000 1.077 296 L CA 1.068 55.809 54.840 -0.166 0.000 0.747 296 L CB -0.609 41.355 42.059 -0.158 0.000 0.896 296 L HN 0.445 nan 8.230 nan 0.000 0.432 297 A N -0.114 122.769 122.820 0.105 0.000 1.902 297 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 297 A C 1.932 179.629 177.584 0.188 0.000 1.181 297 A CA 2.053 54.186 52.037 0.160 0.000 0.623 297 A CB -0.540 18.565 19.000 0.175 0.000 0.818 297 A HN 0.343 nan 8.150 nan 0.000 0.443 298 D N -0.038 120.530 120.400 0.280 0.000 2.117 298 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 298 D C 2.222 178.542 176.300 0.032 0.000 0.987 298 D CA 1.508 55.665 54.000 0.263 0.000 0.829 298 D CB -0.383 40.639 40.800 0.371 0.000 0.961 298 D HN 0.423 nan 8.370 nan 0.000 0.460 299 A N -0.193 122.614 122.820 -0.022 0.000 1.898 299 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 299 A C 2.041 179.449 177.584 -0.295 0.000 1.181 299 A CA 1.016 52.955 52.037 -0.163 0.000 0.620 299 A CB -1.004 17.890 19.000 -0.177 0.000 0.819 299 A HN 0.242 nan 8.150 nan 0.000 0.442 300 Y N -1.651 118.532 120.300 -0.194 0.000 2.181 300 Y HA -0.197 4.352 4.550 -0.001 0.000 0.288 300 Y C 2.161 177.807 175.900 -0.424 0.000 1.146 300 Y CA 1.857 59.835 58.100 -0.204 0.000 1.164 300 Y CB -0.524 37.879 38.460 -0.096 0.000 0.982 300 Y HN 0.447 nan 8.280 nan 0.000 0.515 301 F N 0.316 119.997 119.950 -0.448 0.000 2.075 301 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 301 F C 2.021 177.506 175.800 -0.525 0.000 1.113 301 F CA 1.417 59.047 58.000 -0.618 0.000 1.218 301 F CB -0.761 37.559 39.000 -1.133 0.000 0.984 301 F HN -0.062 nan 8.300 nan 0.000 0.472 302 I N 0.333 120.474 120.570 -0.715 0.000 2.264 302 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 302 I C 2.747 178.327 176.117 -0.894 0.000 1.111 302 I CA 1.462 62.247 61.300 -0.858 0.000 1.382 302 I CB -1.318 36.232 38.000 -0.749 0.000 1.060 302 I HN 0.323 nan 8.210 nan 0.000 0.418 303 G N 0.559 108.785 108.800 -0.957 0.000 2.418 303 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 303 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 303 G C 1.714 175.659 174.900 -1.591 0.000 1.158 303 G CA 0.730 45.050 45.100 -1.300 0.000 0.771 303 G HN 0.305 nan 8.290 nan 0.000 0.545 304 K N -0.007 119.480 120.400 -1.523 0.000 2.097 304 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 304 K C 2.575 178.812 176.600 -0.605 0.000 1.050 304 K CA 1.030 56.755 56.287 -0.937 0.000 0.938 304 K CB -0.171 31.890 32.500 -0.732 0.000 0.718 304 K HN 0.196 nan 8.250 nan 0.000 0.442 305 V N 1.671 121.153 119.914 -0.721 0.000 2.295 305 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 305 V C 2.268 178.044 176.094 -0.530 0.000 1.049 305 V CA 1.651 63.620 62.300 -0.550 0.000 1.024 305 V CB -0.330 30.969 31.823 -0.874 0.000 0.648 305 V HN 0.319 nan 8.190 nan 0.000 0.447 306 L N -1.578 119.160 121.223 -0.808 0.000 2.095 306 L HA -0.043 4.296 4.340 -0.001 0.000 0.204 306 L C 0.762 177.242 176.870 -0.650 0.000 1.080 306 L CA 1.192 55.430 54.840 -1.003 0.000 0.759 306 L CB -0.197 40.988 42.059 -1.458 0.000 0.914 306 L HN 0.373 nan 8.230 nan 0.000 0.439 307 Y N -0.829 119.343 120.300 -0.214 0.000 2.495 307 Y HA 0.284 4.834 4.550 -0.001 0.000 0.362 307 Y C -1.659 174.279 175.900 0.063 0.000 0.956 307 Y CA -3.391 54.693 58.100 -0.027 0.000 1.127 307 Y CB -0.646 37.852 38.460 0.064 0.000 1.173 307 Y HN -0.033 nan 8.280 nan 0.000 0.639 308 P HA -0.188 nan 4.420 nan 0.000 0.216 308 P C 1.045 178.443 177.300 0.163 0.000 1.150 308 P CA 1.614 64.792 63.100 0.129 0.000 0.837 308 P CB 0.627 32.475 31.700 0.246 0.000 0.786 309 E N -0.166 120.133 120.200 0.166 0.000 2.204 309 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 309 E C 1.896 178.546 176.600 0.083 0.000 0.990 309 E CA 0.820 57.289 56.400 0.115 0.000 0.821 309 E CB -0.350 29.407 29.700 0.096 0.000 0.750 309 E HN 0.305 nan 8.360 nan 0.000 0.477 310 R N -0.503 120.080 120.500 0.139 0.000 2.310 310 R HA 0.079 4.418 4.340 -0.001 0.000 0.202 310 R C 0.613 176.784 176.300 -0.214 0.000 0.933 310 R CA 0.182 56.278 56.100 -0.007 0.000 1.054 310 R CB -0.040 30.263 30.300 0.006 0.000 0.985 310 R HN 0.150 nan 8.270 nan 0.000 0.489 311 F N -0.175 119.731 119.950 -0.074 0.000 2.791 311 F HA 0.101 4.628 4.527 -0.001 0.000 0.316 311 F C 1.749 177.450 175.800 -0.165 0.000 1.134 311 F CA -0.189 57.739 58.000 -0.120 0.000 1.222 311 F CB 0.372 39.272 39.000 -0.168 0.000 1.034 311 F HN -0.097 nan 8.300 nan 0.000 0.516 312 T N -2.811 111.740 114.554 -0.006 0.000 2.881 312 T HA -0.207 4.142 4.350 -0.001 0.000 0.270 312 T C 1.486 176.150 174.700 -0.059 0.000 1.068 312 T CA 1.731 63.810 62.100 -0.036 0.000 1.131 312 T CB -0.273 68.596 68.868 0.001 0.000 0.871 312 T HN 0.413 nan 8.240 nan 0.000 0.479 313 D N 0.340 120.703 120.400 -0.062 0.000 2.340 313 D HA 0.025 4.665 4.640 -0.001 0.000 0.220 313 D C 0.420 176.678 176.300 -0.069 0.000 1.039 313 D CA -0.107 53.854 54.000 -0.064 0.000 0.866 313 D CB -0.038 40.717 40.800 -0.075 0.000 0.913 313 D HN 0.358 nan 8.370 nan 0.000 0.523 314 I N 2.131 122.664 120.570 -0.062 0.000 2.339 314 I HA 0.152 4.322 4.170 -0.001 0.000 0.290 314 I C -0.210 175.835 176.117 -0.121 0.000 0.994 314 I CA -0.776 60.495 61.300 -0.048 0.000 1.191 314 I CB 1.377 39.449 38.000 0.119 0.000 1.343 314 I HN -0.138 nan 8.210 nan 0.000 0.458 315 D N 9.426 129.765 120.400 -0.101 0.000 2.396 315 D HA 0.292 4.931 4.640 -0.001 0.000 0.225 315 D C -1.825 174.429 176.300 -0.077 0.000 1.121 315 D CA -2.051 51.897 54.000 -0.088 0.000 0.853 315 D CB 2.044 42.822 40.800 -0.036 0.000 1.043 315 D HN 0.156 nan 8.370 nan 0.000 0.500 316 P HA -0.109 nan 4.420 nan 0.000 0.218 316 P C 0.839 178.092 177.300 -0.077 0.000 1.148 316 P CA 1.057 64.118 63.100 -0.065 0.000 0.822 316 P CB 0.406 32.100 31.700 -0.010 0.000 0.784 317 E N -0.488 119.658 120.200 -0.089 0.000 2.072 317 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 317 E C 1.096 177.510 176.600 -0.311 0.000 0.982 317 E CA 0.479 56.634 56.400 -0.409 0.000 0.803 317 E CB -0.153 29.379 29.700 -0.281 0.000 0.755 317 E HN 0.281 nan 8.360 nan 0.000 0.453 321 D N 0.869 121.263 120.400 -0.010 0.000 2.178 321 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 321 D C 1.656 178.008 176.300 0.087 0.000 0.974 321 D CA 1.464 55.548 54.000 0.141 0.000 0.841 321 D CB -0.066 40.826 40.800 0.154 0.000 0.953 321 D HN 0.726 nan 8.370 nan 0.000 0.478 322 E N 0.249 120.457 120.200 0.014 0.000 2.051 322 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 322 E C 2.337 178.979 176.600 0.071 0.000 0.991 322 E CA 0.561 56.981 56.400 0.033 0.000 0.799 322 E CB -0.007 29.686 29.700 -0.012 0.000 0.748 322 E HN 0.315 nan 8.360 nan 0.000 0.449 323 I N 0.299 120.884 120.570 0.026 0.000 2.127 323 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 323 I C 2.167 178.321 176.117 0.062 0.000 1.075 323 I CA 1.234 62.570 61.300 0.060 0.000 1.334 323 I CB -0.311 37.666 38.000 -0.038 0.000 1.040 323 I HN 0.116 nan 8.210 nan 0.000 0.405 324 Y N 0.642 121.014 120.300 0.120 0.000 2.200 324 Y HA -0.225 4.325 4.550 -0.001 0.000 0.290 324 Y C 2.595 178.529 175.900 0.056 0.000 1.137 324 Y CA 1.252 59.421 58.100 0.116 0.000 1.163 324 Y CB -0.825 37.721 38.460 0.144 0.000 0.988 324 Y HN 0.248 nan 8.280 nan 0.000 0.518 325 E N -0.464 119.856 120.200 0.200 0.000 2.077 325 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 325 E C 2.059 178.670 176.600 0.019 0.000 0.989 325 E CA 1.181 57.639 56.400 0.098 0.000 0.800 325 E CB -0.404 29.348 29.700 0.087 0.000 0.746 325 E HN 0.353 nan 8.360 nan 0.000 0.452 326 F N 0.862 120.733 119.950 -0.132 0.000 2.075 326 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 326 F C 1.810 177.449 175.800 -0.267 0.000 1.113 326 F CA 1.461 59.288 58.000 -0.288 0.000 1.218 326 F CB -0.173 38.428 39.000 -0.664 0.000 0.984 326 F HN 0.000 nan 8.300 nan 0.000 0.472 327 L N -0.532 120.511 121.223 -0.300 0.000 2.179 327 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 327 L C 1.695 178.570 176.870 0.008 0.000 1.096 327 L CA 0.927 55.602 54.840 -0.276 0.000 0.779 327 L CB -0.255 41.710 42.059 -0.156 0.000 0.922 327 L HN 0.235 nan 8.230 nan 0.000 0.443 328 L N -1.683 119.603 121.223 0.105 0.000 3.086 328 L HA 0.383 4.722 4.340 -0.001 0.000 0.274 328 L C 0.887 177.789 176.870 0.054 0.000 1.184 328 L CA 0.006 54.980 54.840 0.224 0.000 1.002 328 L CB 0.574 42.799 42.059 0.278 0.000 1.383 328 L HN 0.282 nan 8.230 nan 0.000 0.582 332 V N -0.543 119.436 119.914 0.109 0.000 3.596 332 V HA 0.072 4.191 4.120 -0.001 0.000 0.289 332 V C 1.522 177.636 176.094 0.034 0.000 1.336 332 V CA 0.329 62.606 62.300 -0.037 0.000 1.137 332 V CB -0.588 31.088 31.823 -0.245 0.000 0.966 332 V HN 0.702 nan 8.190 nan 0.000 0.428 333 Y N 3.106 123.526 120.300 0.201 0.000 2.165 333 Y HA 0.022 4.572 4.550 -0.001 0.000 0.286 333 Y C 2.327 178.284 175.900 0.095 0.000 1.155 333 Y CA 1.996 60.249 58.100 0.255 0.000 1.164 333 Y CB -0.714 37.916 38.460 0.283 0.000 0.978 333 Y HN 0.292 nan 8.280 nan 0.000 0.513 334 G N 0.166 108.971 108.800 0.008 0.000 2.469 334 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 334 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 334 G C 0.787 175.580 174.900 -0.178 0.000 1.150 334 G CA 0.773 45.814 45.100 -0.098 0.000 0.763 334 G HN 0.484 nan 8.290 nan 0.000 0.561 338 E N 0.680 120.746 120.200 -0.223 0.000 2.072 338 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 338 E C 1.798 178.233 176.600 -0.275 0.000 0.985 338 E CA 1.588 57.871 56.400 -0.195 0.000 0.801 338 E CB -0.170 29.436 29.700 -0.156 0.000 0.750 338 E HN 0.733 nan 8.360 nan 0.000 0.452 339 Q N -0.993 118.592 119.800 -0.358 0.000 2.050 339 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 339 Q C 1.496 176.992 176.000 -0.840 0.000 0.980 339 Q CA 1.813 57.186 55.803 -0.716 0.000 0.840 339 Q CB 0.032 28.225 28.738 -0.908 0.000 0.898 339 Q HN 0.352 nan 8.270 nan 0.000 0.424 340 F N -3.155 116.670 119.950 -0.209 0.000 2.712 340 F HA 0.336 4.862 4.527 -0.001 0.000 0.297 340 F C 1.377 177.100 175.800 -0.128 0.000 1.114 340 F CA 0.586 58.489 58.000 -0.162 0.000 1.305 340 F CB 1.334 40.256 39.000 -0.130 0.000 1.086 340 F HN 0.172 nan 8.300 nan 0.000 0.599 341 G N -0.488 108.308 108.800 -0.006 0.000 2.796 341 G HA2 0.240 4.200 3.960 -0.001 0.000 0.198 341 G HA3 0.240 4.200 3.960 -0.001 0.000 0.198 341 G C 0.725 175.589 174.900 -0.059 0.000 1.062 341 G CA -0.130 44.956 45.100 -0.024 0.000 0.752 341 G HN 1.026 nan 8.290 nan 0.000 0.487 342 G N -0.506 108.224 108.800 -0.117 0.000 2.728 342 G HA2 0.265 4.224 3.960 -0.001 0.000 0.294 342 G HA3 0.265 4.224 3.960 -0.001 0.000 0.294 342 G C -0.322 174.488 174.900 -0.150 0.000 1.342 342 G CA -0.124 44.842 45.100 -0.223 0.000 0.866 342 G HN 1.197 nan 8.290 nan 0.000 0.534 343 F N 1.399 121.372 119.950 0.038 0.000 2.412 343 F HA 0.631 5.157 4.527 -0.001 0.000 0.348 343 F C 1.339 177.039 175.800 -0.166 0.000 1.102 343 F CA 0.859 58.619 58.000 -0.399 0.000 1.196 343 F CB 1.238 39.748 39.000 -0.817 0.000 1.144 343 F HN 1.484 nan 8.300 nan 0.000 0.541 347 D N 5.828 126.167 120.400 -0.102 0.000 2.380 347 D HA 0.396 5.035 4.640 -0.001 0.000 0.230 347 D C 0.803 176.976 176.300 -0.212 0.000 1.154 347 D CA -0.141 53.777 54.000 -0.137 0.000 0.859 347 D CB 1.048 41.792 40.800 -0.093 0.000 1.045 347 D HN 0.443 nan 8.370 nan 0.000 0.495 348 L N 4.786 125.796 121.223 -0.355 0.000 2.093 348 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 348 L C -0.630 175.835 176.870 -0.674 0.000 1.085 348 L CA 0.794 55.252 54.840 -0.637 0.000 0.755 348 L CB -1.139 40.259 42.059 -1.102 0.000 0.904 348 L HN 0.456 nan 8.230 nan 0.000 0.435 349 P HA -0.169 nan 4.420 nan 0.000 0.215 349 P C 1.797 179.055 177.300 -0.071 0.000 1.157 349 P CA 1.875 64.899 63.100 -0.127 0.000 0.868 349 P CB 0.016 31.707 31.700 -0.016 0.000 0.788 350 S N -2.297 113.350 115.700 -0.089 0.000 2.458 350 S HA 0.228 4.698 4.470 -0.001 0.000 0.223 350 S C 1.778 176.342 174.600 -0.059 0.000 1.019 350 S CA 0.791 58.958 58.200 -0.055 0.000 0.937 350 S CB -1.029 62.144 63.200 -0.046 0.000 0.788 350 S HN 0.285 nan 8.310 nan 0.000 0.511 351 G N 1.322 110.069 108.800 -0.089 0.000 2.176 351 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 351 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 351 G C 0.116 174.988 174.900 -0.046 0.000 0.979 351 G CA 0.034 45.093 45.100 -0.069 0.000 0.641 351 G HN 0.613 nan 8.290 nan 0.000 0.530 352 R N -0.038 120.435 120.500 -0.044 0.000 2.539 352 R HA 0.504 4.844 4.340 -0.001 0.000 0.275 352 R C 0.435 176.729 176.300 -0.010 0.000 1.077 352 R CA -0.493 55.593 56.100 -0.024 0.000 1.097 352 R CB 0.686 30.974 30.300 -0.021 0.000 1.018 352 R HN 0.153 nan 8.270 nan 0.000 0.483 353 I N 4.173 124.750 120.570 0.013 0.000 2.331 353 I HA 0.136 4.306 4.170 -0.001 0.000 0.292 353 I C 0.356 176.506 176.117 0.055 0.000 0.998 353 I CA -0.415 60.913 61.300 0.046 0.000 1.267 353 I CB 1.094 39.129 38.000 0.058 0.000 1.386 353 I HN 0.440 nan 8.210 nan 0.000 0.476 354 L N 6.640 127.907 121.223 0.072 0.000 2.356 354 L HA 0.290 4.629 4.340 -0.001 0.000 0.282 354 L C 0.796 177.747 176.870 0.134 0.000 1.132 354 L CA -0.497 54.391 54.840 0.079 0.000 0.923 354 L CB -0.313 41.781 42.059 0.059 0.000 1.278 354 L HN 0.455 nan 8.230 nan 0.000 0.436 355 R N 1.951 122.529 120.500 0.130 0.000 2.643 355 R HA 0.198 4.538 4.340 -0.001 0.000 0.270 355 R C 1.115 177.539 176.300 0.207 0.000 1.061 355 R CA 0.602 56.809 56.100 0.178 0.000 1.107 355 R CB 0.616 31.010 30.300 0.156 0.000 0.999 355 R HN 0.846 nan 8.270 nan 0.000 0.460 356 G N 1.220 110.189 108.800 0.282 0.000 2.143 356 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.248 356 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.248 356 G C 0.216 175.348 174.900 0.385 0.000 0.991 356 G CA 0.719 46.020 45.100 0.336 0.000 0.689 356 G HN 0.769 nan 8.290 nan 0.000 0.522 357 T N -2.316 112.463 114.554 0.374 0.000 2.940 357 T HA 0.800 5.150 4.350 -0.001 0.000 0.288 357 T C -0.192 174.879 174.700 0.618 0.000 1.033 357 T CA -0.118 62.137 62.100 0.258 0.000 1.033 357 T CB 2.497 71.447 68.868 0.136 0.000 1.079 357 T HN 1.629 nan 8.240 nan 0.000 0.496 358 W N 0.000 121.502 121.300 0.336 0.000 2.388 358 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 358 W CA 0.000 57.496 57.345 0.253 0.000 1.226 358 W CB 0.000 29.480 29.460 0.033 0.000 1.126 358 W HN 0.000 nan 8.180 nan 0.000 0.535