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 2c7v_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQGXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGTNPNCTS DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.545 176.600 -0.092 0.000 1.382 2 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 5.032 127.782 122.820 -0.116 0.000 2.388 3 A HA 0.655 4.975 4.320 0.000 0.000 0.257 3 A C -2.153 175.302 177.584 -0.216 0.000 1.095 3 A CA -0.951 50.973 52.037 -0.189 0.000 0.791 3 A CB 0.015 18.894 19.000 -0.202 0.000 1.029 3 A HN 0.406 nan 8.150 nan 0.000 0.489 4 P HA 0.470 nan 4.420 nan 0.000 0.276 4 P C -0.618 176.570 177.300 -0.188 0.000 1.252 4 P CA -0.103 62.830 63.100 -0.279 0.000 0.802 4 P CB 1.264 32.690 31.700 -0.457 0.000 1.035 5 A N 0.343 123.163 122.820 -0.000 0.000 2.401 5 A HA 0.781 5.101 4.320 0.000 0.000 0.310 5 A C -1.038 176.677 177.584 0.218 0.000 1.075 5 A CA -0.650 51.419 52.037 0.054 0.000 0.746 5 A CB 1.494 20.512 19.000 0.031 0.000 1.277 5 A HN 0.613 nan 8.150 nan 0.000 0.425 6 A N 0.840 123.765 122.820 0.176 0.000 2.449 6 A HA 0.683 5.003 4.320 0.000 0.000 0.302 6 A C -1.042 176.607 177.584 0.108 0.000 1.048 6 A CA -0.443 51.650 52.037 0.095 0.000 0.708 6 A CB 1.377 20.302 19.000 -0.125 0.000 1.274 6 A HN 1.203 nan 8.150 nan 0.000 0.410 7 V N 2.048 122.020 119.914 0.096 0.000 2.427 7 V HA 0.520 4.640 4.120 0.000 0.000 0.286 7 V C -0.390 175.729 176.094 0.042 0.000 1.034 7 V CA -0.384 61.975 62.300 0.099 0.000 0.893 7 V CB 1.395 33.284 31.823 0.110 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.452 8 V N 3.900 123.854 119.914 0.067 0.000 2.443 8 V HA 0.423 4.543 4.120 0.000 0.000 0.293 8 V C 0.303 176.463 176.094 0.109 0.000 1.021 8 V CA -0.597 61.732 62.300 0.048 0.000 0.848 8 V CB 2.008 33.851 31.823 0.033 0.000 0.998 8 V HN 1.003 nan 8.190 nan 0.000 0.424 9 T N 0.680 115.280 114.554 0.076 0.000 2.910 9 T HA 0.540 4.890 4.350 0.000 0.000 0.293 9 T C 1.040 175.891 174.700 0.252 0.000 1.015 9 T CA 0.381 62.574 62.100 0.155 0.000 1.094 9 T CB 1.354 70.161 68.868 -0.102 0.000 0.968 9 T HN 2.018 nan 8.240 nan 0.000 0.521 10 G N 1.228 110.311 108.800 0.472 0.000 2.323 10 G HA2 -0.029 3.931 3.960 0.000 0.000 0.292 10 G HA3 -0.029 3.931 3.960 0.000 0.000 0.292 10 G C 0.627 175.613 174.900 0.143 0.000 1.040 10 G CA 0.007 45.252 45.100 0.241 0.000 0.942 10 G HN 1.569 nan 8.290 nan 0.000 0.506 11 A N -1.020 121.886 122.820 0.143 0.000 2.345 11 A HA 0.737 5.057 4.320 0.000 0.000 0.225 11 A C 2.249 179.867 177.584 0.057 0.000 1.243 11 A CA 1.219 53.309 52.037 0.089 0.000 0.875 11 A CB -0.054 19.003 19.000 0.095 0.000 0.929 11 A HN 1.684 nan 8.150 nan 0.000 0.502 12 A N -0.064 122.790 122.820 0.056 0.000 1.970 12 A HA 0.166 4.487 4.320 0.000 0.000 0.216 12 A C 1.116 178.700 177.584 0.000 0.000 1.170 12 A CA 0.940 52.983 52.037 0.011 0.000 0.645 12 A CB 0.097 19.095 19.000 -0.003 0.000 0.816 12 A HN 0.410 nan 8.150 nan 0.000 0.447 13 K N -2.179 118.230 120.400 0.015 0.000 2.480 13 K HA 0.585 4.905 4.320 0.000 0.000 0.258 13 K C -0.038 176.566 176.600 0.006 0.000 0.990 13 K CA -0.978 55.313 56.287 0.006 0.000 0.857 13 K CB 2.119 34.626 32.500 0.011 0.000 1.384 13 K HN 0.275 nan 8.250 nan 0.000 0.446 14 R N -0.375 120.123 120.500 -0.003 0.000 3.923 14 R HA -0.321 4.019 4.340 0.000 0.000 0.400 14 R C 1.561 177.854 176.300 -0.012 0.000 0.241 14 R CA 1.625 57.719 56.100 -0.010 0.000 1.284 14 R CB -1.552 28.740 30.300 -0.015 0.000 1.006 14 R HN 0.619 nan 8.270 nan 0.000 0.559 15 I N 0.483 121.043 120.570 -0.018 0.000 2.252 15 I HA -0.175 3.995 4.170 0.000 0.000 0.245 15 I C 2.533 178.645 176.117 -0.008 0.000 1.102 15 I CA 1.848 63.136 61.300 -0.020 0.000 1.385 15 I CB -0.588 37.392 38.000 -0.034 0.000 1.064 15 I HN 0.739 nan 8.210 nan 0.000 0.414 16 G N 0.422 109.224 108.800 0.004 0.000 2.440 16 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 16 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 16 G C 1.783 176.693 174.900 0.016 0.000 1.154 16 G CA 0.627 45.739 45.100 0.018 0.000 0.767 16 G HN 0.250 nan 8.290 nan 0.000 0.552 17 R N 0.479 120.987 120.500 0.013 0.000 2.080 17 R HA -0.059 4.281 4.340 0.000 0.000 0.236 17 R C 2.912 179.213 176.300 0.001 0.000 1.137 17 R CA 1.588 57.691 56.100 0.006 0.000 0.943 17 R CB -0.437 29.862 30.300 -0.001 0.000 0.846 17 R HN 0.300 nan 8.270 nan 0.000 0.431 18 A N 0.852 123.671 122.820 -0.002 0.000 1.933 18 A HA -0.140 4.180 4.320 0.000 0.000 0.218 18 A C 2.139 179.722 177.584 -0.001 0.000 1.175 18 A CA 1.361 53.398 52.037 -0.001 0.000 0.628 18 A CB -0.463 18.535 19.000 -0.005 0.000 0.814 18 A HN 0.368 nan 8.150 nan 0.000 0.444 19 I N -0.364 120.201 120.570 -0.008 0.000 2.179 19 I HA -0.269 3.902 4.170 0.000 0.000 0.242 19 I C 3.004 179.109 176.117 -0.019 0.000 1.088 19 I CA 1.051 62.339 61.300 -0.020 0.000 1.357 19 I CB -0.432 37.550 38.000 -0.029 0.000 1.051 19 I HN 0.351 nan 8.210 nan 0.000 0.409 20 A N 0.558 123.375 122.820 -0.004 0.000 1.883 20 A HA -0.170 4.150 4.320 0.000 0.000 0.217 20 A C 2.454 180.060 177.584 0.035 0.000 1.186 20 A CA 1.922 53.965 52.037 0.010 0.000 0.624 20 A CB -1.052 17.959 19.000 0.018 0.000 0.822 20 A HN 0.240 nan 8.150 nan 0.000 0.444 21 V N 0.206 120.137 119.914 0.027 0.000 2.287 21 V HA -0.290 3.831 4.120 0.000 0.000 0.248 21 V C 2.498 178.641 176.094 0.083 0.000 1.053 21 V CA 2.411 64.740 62.300 0.049 0.000 1.027 21 V CB -0.641 31.197 31.823 0.024 0.000 0.646 21 V HN 0.534 nan 8.190 nan 0.000 0.447 22 K N -0.521 119.908 120.400 0.047 0.000 2.148 22 K HA -0.065 4.255 4.320 0.000 0.000 0.204 22 K C 2.114 178.746 176.600 0.054 0.000 1.050 22 K CA 1.128 57.442 56.287 0.045 0.000 0.942 22 K CB -0.243 32.270 32.500 0.023 0.000 0.724 22 K HN 0.375 nan 8.250 nan 0.000 0.446 23 L N 0.103 121.340 121.223 0.023 0.000 2.056 23 L HA -0.205 4.135 4.340 0.000 0.000 0.207 23 L C 2.712 179.683 176.870 0.168 0.000 1.078 23 L CA 1.183 56.019 54.840 -0.007 0.000 0.749 23 L CB -0.540 41.395 42.059 -0.208 0.000 0.901 23 L HN 0.367 nan 8.230 nan 0.000 0.433 24 H N 0.350 119.452 119.070 0.053 0.000 2.321 24 H HA -0.175 4.381 4.556 0.000 0.000 0.300 24 H C 2.128 177.485 175.328 0.047 0.000 1.087 24 H CA 1.786 57.864 56.048 0.051 0.000 1.319 24 H CB 0.248 30.021 29.762 0.020 0.000 1.379 24 H HN 0.426 nan 8.280 nan 0.000 0.501 25 Q N -0.516 119.342 119.800 0.096 0.000 2.226 25 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 25 Q C 1.933 177.937 176.000 0.008 0.000 0.975 25 Q CA 1.723 57.547 55.803 0.035 0.000 0.866 25 Q CB 0.195 28.970 28.738 0.062 0.000 0.915 25 Q HN 0.389 nan 8.270 nan 0.000 0.440 26 T N -1.530 113.057 114.554 0.055 0.000 3.067 26 T HA 0.097 4.447 4.350 0.000 0.000 0.261 26 T C 1.124 175.830 174.700 0.011 0.000 1.110 26 T CA 0.952 63.097 62.100 0.076 0.000 1.113 26 T CB 0.377 69.353 68.868 0.179 0.000 0.917 26 T HN 0.570 nan 8.240 nan 0.000 0.499 27 G N -0.112 108.660 108.800 -0.046 0.000 2.227 27 G HA2 -0.144 3.816 3.960 0.000 0.000 0.168 27 G HA3 -0.144 3.816 3.960 0.000 0.000 0.168 27 G C -0.156 174.601 174.900 -0.239 0.000 1.006 27 G CA -0.818 44.175 45.100 -0.179 0.000 0.684 27 G HN 0.439 nan 8.290 nan 0.000 0.489 28 Y N 1.557 121.756 120.300 -0.169 0.000 2.336 28 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 28 Y C 1.468 177.238 175.900 -0.216 0.000 1.211 28 Y CA -0.067 57.935 58.100 -0.164 0.000 1.346 28 Y CB 0.563 38.967 38.460 -0.093 0.000 1.271 28 Y HN 0.083 nan 8.280 nan 0.000 0.538 29 R N 1.787 122.169 120.500 -0.197 0.000 2.410 29 R HA 0.561 4.901 4.340 0.000 0.000 0.288 29 R C -1.114 174.988 176.300 -0.330 0.000 1.051 29 R CA -0.848 54.954 56.100 -0.496 0.000 1.021 29 R CB 0.882 30.388 30.300 -1.325 0.000 1.032 29 R HN 0.498 nan 8.270 nan 0.000 0.481 30 V N -0.602 119.244 119.914 -0.114 0.000 2.604 30 V HA 0.486 4.607 4.120 0.000 0.000 0.305 30 V C -0.199 176.094 176.094 0.332 0.000 1.043 30 V CA -1.049 61.326 62.300 0.124 0.000 0.888 30 V CB 1.983 33.872 31.823 0.110 0.000 0.995 30 V HN 0.400 nan 8.190 nan 0.000 0.429 31 V N 5.801 125.913 119.914 0.329 0.000 2.368 31 V HA 0.389 4.509 4.120 0.000 0.000 0.266 31 V C 0.270 176.483 176.094 0.199 0.000 1.045 31 V CA -0.164 62.299 62.300 0.272 0.000 0.899 31 V CB 1.005 32.965 31.823 0.228 0.000 1.006 31 V HN 0.782 nan 8.190 nan 0.000 0.470 32 I N 6.067 126.750 120.570 0.187 0.000 2.294 32 I HA 0.204 4.374 4.170 0.000 0.000 0.295 32 I C 0.569 176.834 176.117 0.246 0.000 1.098 32 I CA -0.038 61.368 61.300 0.176 0.000 1.277 32 I CB 0.021 38.094 38.000 0.122 0.000 1.434 32 I HN 0.658 nan 8.210 nan 0.000 0.498 33 H N 8.392 127.552 119.070 0.151 0.000 2.525 33 H HA 0.357 4.913 4.556 0.000 0.000 0.339 33 H C -1.494 173.961 175.328 0.211 0.000 1.109 33 H CA -0.235 55.891 56.048 0.129 0.000 1.352 33 H CB 1.295 31.086 29.762 0.049 0.000 1.461 33 H HN 0.574 nan 8.280 nan 0.000 0.533 34 Y N 2.124 121.908 120.300 -0.860 0.000 2.597 34 Y HA 0.277 4.827 4.550 0.000 0.000 0.340 34 Y C -0.443 175.158 175.900 -0.500 0.000 1.097 34 Y CA -0.967 56.802 58.100 -0.552 0.000 1.037 34 Y CB 0.952 39.292 38.460 -0.201 0.000 1.305 34 Y HN 0.648 nan 8.280 nan 0.000 0.463 35 H N 0.560 119.502 119.070 -0.212 0.000 2.329 35 H HA 0.349 4.906 4.556 0.000 0.000 0.285 35 H C 0.414 175.781 175.328 0.065 0.000 1.062 35 H CA 1.569 57.548 56.048 -0.115 0.000 1.511 35 H CB 0.210 29.980 29.762 0.013 0.000 1.471 35 H HN 0.701 nan 8.280 nan 0.000 0.613 36 N N -0.086 118.558 118.700 -0.093 0.000 2.388 36 N HA 0.049 4.789 4.740 0.000 0.000 0.176 36 N C 0.017 175.545 175.510 0.030 0.000 1.062 36 N CA 0.378 53.353 53.050 -0.126 0.000 0.895 36 N CB 0.451 38.831 38.487 -0.179 0.000 1.018 36 N HN 0.084 nan 8.380 nan 0.000 0.456 37 S N 1.218 116.972 115.700 0.091 0.000 3.812 37 S HA 0.340 4.810 4.470 0.000 0.000 0.195 37 S C 1.343 175.818 174.600 -0.208 0.000 1.460 37 S CA -0.384 57.808 58.200 -0.013 0.000 1.052 37 S CB 0.340 63.538 63.200 -0.003 0.000 1.385 37 S HN 0.309 nan 8.310 nan 0.000 0.490 38 A N 1.909 124.581 122.820 -0.246 0.000 1.877 38 A HA -0.165 4.155 4.320 0.000 0.000 0.216 38 A C 2.061 179.392 177.584 -0.422 0.000 1.186 38 A CA 1.594 53.276 52.037 -0.592 0.000 0.620 38 A CB -0.472 18.414 19.000 -0.189 0.000 0.822 38 A HN 0.656 nan 8.150 nan 0.000 0.443 39 E N -0.073 119.997 120.200 -0.217 0.000 2.038 39 E HA -0.173 4.177 4.350 0.000 0.000 0.195 39 E C 2.100 178.607 176.600 -0.155 0.000 1.000 39 E CA 1.370 57.679 56.400 -0.152 0.000 0.803 39 E CB -0.321 29.324 29.700 -0.092 0.000 0.750 39 E HN 0.507 nan 8.360 nan 0.000 0.448 40 A N 1.018 123.750 122.820 -0.146 0.000 1.933 40 A HA -0.068 4.252 4.320 0.000 0.000 0.218 40 A C 2.381 179.877 177.584 -0.145 0.000 1.175 40 A CA 1.791 53.759 52.037 -0.116 0.000 0.628 40 A CB -0.746 18.206 19.000 -0.080 0.000 0.814 40 A HN 0.450 nan 8.150 nan 0.000 0.444 41 A N -0.399 122.272 122.820 -0.250 0.000 1.877 41 A HA -0.014 4.306 4.320 0.000 0.000 0.216 41 A C 2.388 179.853 177.584 -0.199 0.000 1.186 41 A CA 1.954 53.834 52.037 -0.261 0.000 0.620 41 A CB -1.170 17.493 19.000 -0.561 0.000 0.822 41 A HN 1.125 nan 8.150 nan 0.000 0.443 42 V N 0.630 120.403 119.914 -0.236 0.000 2.427 42 V HA -0.161 3.959 4.120 0.000 0.000 0.248 42 V C 2.549 178.589 176.094 -0.090 0.000 1.051 42 V CA 2.949 65.167 62.300 -0.136 0.000 1.048 42 V CB -0.676 31.073 31.823 -0.123 0.000 0.666 42 V HN 0.770 nan 8.190 nan 0.000 0.456 43 S N -0.156 115.488 115.700 -0.093 0.000 2.402 43 S HA -0.152 4.318 4.470 0.000 0.000 0.229 43 S C 2.114 176.677 174.600 -0.061 0.000 1.021 43 S CA 1.737 59.898 58.200 -0.067 0.000 0.974 43 S CB -0.708 62.456 63.200 -0.060 0.000 0.800 43 S HN 0.628 nan 8.310 nan 0.000 0.484 44 L N 1.205 122.387 121.223 -0.068 0.000 1.994 44 L HA -0.077 4.263 4.340 0.000 0.000 0.208 44 L C 3.038 179.862 176.870 -0.077 0.000 1.071 44 L CA 1.731 56.532 54.840 -0.066 0.000 0.745 44 L CB -1.096 40.929 42.059 -0.056 0.000 0.892 44 L HN 0.506 nan 8.230 nan 0.000 0.431 45 A N -0.350 122.432 122.820 -0.063 0.000 1.908 45 A HA -0.275 4.045 4.320 0.000 0.000 0.218 45 A C 1.819 179.373 177.584 -0.050 0.000 1.181 45 A CA 2.063 54.071 52.037 -0.049 0.000 0.627 45 A CB -0.678 18.315 19.000 -0.013 0.000 0.818 45 A HN 0.486 nan 8.150 nan 0.000 0.445 46 D N -0.680 119.694 120.400 -0.043 0.000 2.104 46 D HA -0.187 4.454 4.640 0.000 0.000 0.194 46 D C 1.916 178.194 176.300 -0.038 0.000 0.994 46 D CA 1.627 55.608 54.000 -0.032 0.000 0.830 46 D CB -0.401 40.380 40.800 -0.030 0.000 0.959 46 D HN 0.741 nan 8.370 nan 0.000 0.452 47 E N 0.159 120.328 120.200 -0.052 0.000 2.077 47 E HA -0.147 4.203 4.350 0.000 0.000 0.193 47 E C 2.304 178.855 176.600 -0.082 0.000 0.989 47 E CA 0.637 57.006 56.400 -0.052 0.000 0.800 47 E CB -0.067 29.601 29.700 -0.052 0.000 0.746 47 E HN 0.231 nan 8.360 nan 0.000 0.452 48 L N 0.794 121.913 121.223 -0.173 0.000 2.072 48 L HA -0.141 4.200 4.340 0.000 0.000 0.205 48 L C 2.309 179.085 176.870 -0.157 0.000 1.079 48 L CA 0.742 55.347 54.840 -0.391 0.000 0.752 48 L CB -0.544 41.051 42.059 -0.773 0.000 0.906 48 L HN 0.156 nan 8.230 nan 0.000 0.436 49 N N 0.079 118.740 118.700 -0.064 0.000 2.223 49 N HA -0.149 4.591 4.740 0.000 0.000 0.185 49 N C 1.786 177.318 175.510 0.036 0.000 1.016 49 N CA 0.862 53.927 53.050 0.025 0.000 0.863 49 N CB -0.110 38.394 38.487 0.029 0.000 0.983 49 N HN 0.220 nan 8.380 nan 0.000 0.429 50 K N 1.288 121.697 120.400 0.015 0.000 2.032 50 K HA -0.116 4.205 4.320 0.000 0.000 0.209 50 K C 1.648 178.274 176.600 0.043 0.000 1.048 50 K CA 1.005 57.305 56.287 0.022 0.000 0.927 50 K CB -0.035 32.471 32.500 0.009 0.000 0.712 50 K HN 0.255 nan 8.250 nan 0.000 0.441 51 E N 0.438 120.679 120.200 0.069 0.000 2.028 51 E HA -0.096 4.254 4.350 0.000 0.000 0.191 51 E C 0.411 177.074 176.600 0.104 0.000 0.988 51 E CA 1.099 57.562 56.400 0.104 0.000 0.799 51 E CB 0.122 29.932 29.700 0.183 0.000 0.755 51 E HN 0.221 nan 8.360 nan 0.000 0.447 52 R N 0.263 120.853 120.500 0.151 0.000 2.502 52 R HA 0.274 4.614 4.340 0.000 0.000 0.298 52 R C -0.678 175.689 176.300 0.112 0.000 1.018 52 R CA -0.266 55.896 56.100 0.104 0.000 0.899 52 R CB 2.009 32.344 30.300 0.058 0.000 1.181 52 R HN -0.115 nan 8.270 nan 0.000 0.444 53 S N 1.984 117.729 115.700 0.074 0.000 2.552 53 S HA -0.042 4.428 4.470 0.000 0.000 0.289 53 S C 0.316 174.972 174.600 0.094 0.000 1.304 53 S CA 0.374 58.617 58.200 0.072 0.000 1.063 53 S CB -0.092 63.139 63.200 0.051 0.000 0.848 53 S HN 0.802 nan 8.310 nan 0.000 0.499 54 N N 1.327 120.093 118.700 0.110 0.000 2.740 54 N HA -0.164 4.576 4.740 0.000 0.000 0.248 54 N C 0.412 176.069 175.510 0.244 0.000 1.062 54 N CA 1.059 54.203 53.050 0.158 0.000 0.704 54 N CB -1.576 36.990 38.487 0.132 0.000 0.968 54 N HN 0.737 nan 8.380 nan 0.000 0.547 55 T N -4.676 110.005 114.554 0.212 0.000 3.040 55 T HA 0.623 4.973 4.350 0.000 0.000 0.266 55 T C 0.256 175.064 174.700 0.180 0.000 1.005 55 T CA 0.229 62.421 62.100 0.154 0.000 0.906 55 T CB 0.771 69.730 68.868 0.151 0.000 1.082 55 T HN 0.430 nan 8.240 nan 0.000 0.531 56 A N 1.427 124.394 122.820 0.245 0.000 2.381 56 A HA 0.792 5.112 4.320 0.000 0.000 0.299 56 A C -0.474 177.255 177.584 0.242 0.000 1.049 56 A CA -0.741 51.426 52.037 0.216 0.000 0.715 56 A CB 1.689 20.700 19.000 0.017 0.000 1.222 56 A HN 0.913 nan 8.150 nan 0.000 0.428 57 V N 0.303 120.386 119.914 0.281 0.000 3.074 57 V HA 0.945 5.065 4.120 0.000 0.000 0.314 57 V C -0.426 175.756 176.094 0.147 0.000 1.117 57 V CA -0.722 61.671 62.300 0.155 0.000 1.014 57 V CB 1.205 33.055 31.823 0.045 0.000 1.057 57 V HN 0.931 nan 8.190 nan 0.000 0.438 61 A N 3.012 125.775 122.820 -0.094 0.000 2.547 61 A HA 0.455 4.775 4.320 0.000 0.000 0.298 61 A C -1.601 176.060 177.584 0.129 0.000 1.062 61 A CA -0.636 51.457 52.037 0.093 0.000 0.748 61 A CB 1.450 20.523 19.000 0.122 0.000 1.288 61 A HN 0.564 nan 8.150 nan 0.000 0.396 62 D N 1.703 122.100 120.400 -0.007 0.000 2.383 62 D HA 0.360 5.001 4.640 0.000 0.000 0.252 62 D C 0.371 176.582 176.300 -0.148 0.000 1.166 62 D CA 0.126 53.951 54.000 -0.292 0.000 0.879 62 D CB 0.796 41.493 40.800 -0.173 0.000 1.164 62 D HN 0.411 nan 8.370 nan 0.000 0.462 63 L N 2.869 123.989 121.223 -0.172 0.000 2.818 63 L HA 0.137 4.477 4.340 0.000 0.000 0.243 63 L C 0.716 177.549 176.870 -0.062 0.000 1.185 63 L CA -0.173 54.612 54.840 -0.091 0.000 0.988 63 L CB 0.248 42.256 42.059 -0.086 0.000 1.292 63 L HN 0.268 nan 8.230 nan 0.000 0.519 64 T N 0.592 115.101 114.554 -0.075 0.000 2.940 64 T HA -0.026 4.324 4.350 0.000 0.000 0.309 64 T C 0.412 175.106 174.700 -0.009 0.000 1.056 64 T CA 0.024 62.109 62.100 -0.025 0.000 1.137 64 T CB 0.483 69.342 68.868 -0.015 0.000 0.976 64 T HN 0.109 nan 8.240 nan 0.000 0.547 65 N N 1.946 120.650 118.700 0.007 0.000 2.492 65 N HA 0.288 5.028 4.740 0.000 0.000 0.262 65 N C -0.353 175.165 175.510 0.013 0.000 1.202 65 N CA 0.252 53.309 53.050 0.012 0.000 0.926 65 N CB 0.318 38.813 38.487 0.015 0.000 1.078 65 N HN 0.794 nan 8.380 nan 0.000 0.454 66 S N 1.785 117.493 115.700 0.013 0.000 2.636 66 S HA 0.206 4.676 4.470 0.000 0.000 0.266 66 S C 0.649 175.257 174.600 0.014 0.000 1.147 66 S CA -0.705 57.503 58.200 0.013 0.000 0.815 66 S CB 0.146 63.353 63.200 0.012 0.000 1.119 66 S HN 0.565 nan 8.310 nan 0.000 0.470 67 N N 0.929 119.637 118.700 0.013 0.000 2.258 67 N HA -0.157 4.583 4.740 0.000 0.000 0.187 67 N C 1.606 177.123 175.510 0.011 0.000 1.012 67 N CA 2.130 55.188 53.050 0.013 0.000 0.870 67 N CB -1.142 37.352 38.487 0.011 0.000 0.977 67 N HN 1.267 nan 8.380 nan 0.000 0.434 68 V N -2.997 116.922 119.914 0.010 0.000 3.647 68 V HA 0.251 4.371 4.120 0.000 0.000 0.279 68 V C 2.091 178.187 176.094 0.004 0.000 1.314 68 V CA -0.109 62.195 62.300 0.006 0.000 1.125 68 V CB -0.611 31.216 31.823 0.006 0.000 0.907 68 V HN 0.128 nan 8.190 nan 0.000 0.434 69 L N 0.585 121.812 121.223 0.006 0.000 2.017 69 L HA 0.022 4.362 4.340 0.000 0.000 0.208 69 L C 0.107 176.977 176.870 0.000 0.000 1.073 69 L CA 2.173 57.014 54.840 0.002 0.000 0.745 69 L CB -1.094 40.972 42.059 0.011 0.000 0.894 69 L HN 0.360 nan 8.230 nan 0.000 0.432 70 P HA -0.178 nan 4.420 nan 0.000 0.216 70 P C 1.440 178.730 177.300 -0.015 0.000 1.153 70 P CA 1.887 64.985 63.100 -0.003 0.000 0.858 70 P CB -0.061 31.643 31.700 0.007 0.000 0.789 71 A N -0.452 122.362 122.820 -0.010 0.000 1.851 71 A HA -0.217 4.104 4.320 0.000 0.000 0.216 71 A C 2.387 179.964 177.584 -0.012 0.000 1.195 71 A CA 2.518 54.547 52.037 -0.012 0.000 0.622 71 A CB -1.663 17.333 19.000 -0.007 0.000 0.831 71 A HN 0.132 nan 8.150 nan 0.000 0.444 72 S N -0.758 114.936 115.700 -0.010 0.000 2.372 72 S HA -0.265 4.205 4.470 0.000 0.000 0.227 72 S C 1.936 176.525 174.600 -0.019 0.000 1.044 72 S CA 1.666 59.859 58.200 -0.011 0.000 1.050 72 S CB -0.892 62.300 63.200 -0.012 0.000 0.901 72 S HN 0.711 nan 8.310 nan 0.000 0.447 73 C N 1.151 120.434 119.300 -0.029 0.000 2.440 73 C HA -0.002 4.458 4.460 0.000 0.000 0.278 73 C C 2.699 177.677 174.990 -0.021 0.000 1.295 73 C CA 0.480 59.475 59.018 -0.038 0.000 1.738 73 C CB -1.193 26.519 27.740 -0.047 0.000 1.987 73 C HN 0.693 nan 8.230 nan 0.000 0.492 74 E N 1.146 121.332 120.200 -0.023 0.000 2.077 74 E HA -0.222 4.128 4.350 0.000 0.000 0.193 74 E C 1.923 178.522 176.600 -0.002 0.000 0.989 74 E CA 1.286 57.673 56.400 -0.020 0.000 0.800 74 E CB -0.071 29.608 29.700 -0.035 0.000 0.746 74 E HN 0.642 nan 8.360 nan 0.000 0.452 75 E N 0.257 120.456 120.200 -0.001 0.000 2.110 75 E HA -0.182 4.168 4.350 0.000 0.000 0.193 75 E C 2.141 178.759 176.600 0.029 0.000 0.988 75 E CA 1.179 57.585 56.400 0.010 0.000 0.804 75 E CB -0.064 29.639 29.700 0.005 0.000 0.745 75 E HN 0.375 nan 8.360 nan 0.000 0.458 76 I N 0.873 121.460 120.570 0.027 0.000 2.142 76 I HA -0.268 3.902 4.170 0.000 0.000 0.240 76 I C 2.126 178.293 176.117 0.083 0.000 1.078 76 I CA 0.708 62.035 61.300 0.044 0.000 1.343 76 I CB -0.172 37.828 38.000 0.001 0.000 1.046 76 I HN 0.147 nan 8.210 nan 0.000 0.405 77 I N 0.837 121.467 120.570 0.099 0.000 2.226 77 I HA -0.274 3.896 4.170 0.000 0.000 0.245 77 I C 2.199 178.467 176.117 0.253 0.000 1.100 77 I CA 1.531 62.942 61.300 0.185 0.000 1.374 77 I CB -1.675 36.432 38.000 0.177 0.000 1.057 77 I HN 0.324 nan 8.210 nan 0.000 0.413 78 N N 1.073 119.861 118.700 0.147 0.000 2.149 78 N HA -0.164 4.576 4.740 0.000 0.000 0.188 78 N C 2.074 177.661 175.510 0.128 0.000 1.019 78 N CA 1.776 54.902 53.050 0.128 0.000 0.857 78 N CB -0.344 38.164 38.487 0.035 0.000 0.997 78 N HN 0.486 nan 8.380 nan 0.000 0.426 79 S N -0.651 115.097 115.700 0.080 0.000 2.402 79 S HA -0.109 4.362 4.470 0.000 0.000 0.229 79 S C 2.455 177.033 174.600 -0.037 0.000 1.021 79 S CA 0.861 59.072 58.200 0.017 0.000 0.974 79 S CB -0.882 62.331 63.200 0.022 0.000 0.800 79 S HN 0.450 nan 8.310 nan 0.000 0.484 80 C N 0.665 119.989 119.300 0.040 0.000 2.453 80 C HA 0.132 4.593 4.460 0.000 0.000 0.277 80 C C 2.312 177.255 174.990 -0.079 0.000 1.262 80 C CA 0.609 59.631 59.018 0.007 0.000 1.718 80 C CB -1.785 25.997 27.740 0.070 0.000 2.031 80 C HN 0.623 nan 8.230 nan 0.000 0.480 81 F N 1.078 121.026 119.950 -0.003 0.000 2.171 81 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 81 F C 2.622 178.389 175.800 -0.056 0.000 1.090 81 F CA 1.749 59.740 58.000 -0.015 0.000 1.293 81 F CB -0.509 38.474 39.000 -0.029 0.000 1.013 81 F HN 0.167 nan 8.300 nan 0.000 0.486 82 R N 0.005 120.552 120.500 0.079 0.000 2.070 82 R HA -0.146 4.194 4.340 0.000 0.000 0.233 82 R C 2.462 178.682 176.300 -0.133 0.000 1.137 82 R CA 1.468 57.558 56.100 -0.018 0.000 0.945 82 R CB -0.837 29.442 30.300 -0.035 0.000 0.845 82 R HN 0.287 nan 8.270 nan 0.000 0.430 83 A N -0.079 122.538 122.820 -0.338 0.000 1.897 83 A HA -0.051 4.269 4.320 0.000 0.000 0.215 83 A C 1.549 178.784 177.584 -0.581 0.000 1.181 83 A CA 1.086 52.720 52.037 -0.672 0.000 0.620 83 A CB -0.182 18.032 19.000 -1.311 0.000 0.821 83 A HN 0.339 nan 8.150 nan 0.000 0.443 84 F N -2.071 117.877 119.950 -0.003 0.000 2.746 84 F HA 0.395 4.922 4.527 0.000 0.000 0.320 84 F C 1.646 177.418 175.800 -0.047 0.000 1.097 84 F CA 0.275 58.258 58.000 -0.028 0.000 1.195 84 F CB 0.618 39.591 39.000 -0.044 0.000 1.056 84 F HN 0.340 nan 8.300 nan 0.000 0.562 85 G N 2.202 111.048 108.800 0.076 0.000 2.153 85 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 85 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 85 G C 0.073 174.993 174.900 0.033 0.000 0.994 85 G CA 0.477 45.634 45.100 0.094 0.000 0.698 85 G HN 0.616 nan 8.290 nan 0.000 0.521 86 R N -2.811 117.528 120.500 -0.269 0.000 2.765 86 R HA 0.627 4.967 4.340 0.000 0.000 0.277 86 R C -1.333 174.425 176.300 -0.903 0.000 1.028 86 R CA -0.465 55.273 56.100 -0.603 0.000 0.860 86 R CB 0.432 30.620 30.300 -0.185 0.000 1.270 86 R HN 0.797 nan 8.270 nan 0.000 0.484 87 C N 1.916 120.652 119.300 -0.940 0.000 2.571 87 C HA 0.471 4.931 4.460 0.000 0.000 0.343 87 C C -0.205 174.721 174.990 -0.107 0.000 1.082 87 C CA -0.407 58.340 59.018 -0.452 0.000 1.339 87 C CB 0.747 28.202 27.740 -0.474 0.000 1.893 87 C HN 0.955 nan 8.230 nan 0.000 0.445 88 D N 2.238 122.707 120.400 0.115 0.000 2.338 88 D HA 0.142 4.782 4.640 0.000 0.000 0.208 88 D C 0.107 176.661 176.300 0.423 0.000 0.997 88 D CA 0.900 55.047 54.000 0.245 0.000 0.880 88 D CB 0.989 41.909 40.800 0.199 0.000 0.980 88 D HN 0.380 nan 8.370 nan 0.000 0.509 89 V N 1.666 121.796 119.914 0.359 0.000 2.733 89 V HA 0.281 4.401 4.120 0.000 0.000 0.306 89 V C -1.253 174.838 176.094 -0.004 0.000 1.084 89 V CA -0.904 61.453 62.300 0.095 0.000 0.905 89 V CB 2.967 34.761 31.823 -0.048 0.000 1.010 89 V HN -0.052 nan 8.190 nan 0.000 0.424 90 L N 6.154 127.204 121.223 -0.288 0.000 2.356 90 L HA 0.797 5.137 4.340 0.000 0.000 0.277 90 L C -0.883 175.860 176.870 -0.213 0.000 0.996 90 L CA -0.130 54.560 54.840 -0.251 0.000 0.822 90 L CB 1.927 43.726 42.059 -0.434 0.000 1.256 90 L HN 0.428 nan 8.230 nan 0.000 0.413 91 V N 5.185 125.022 119.914 -0.128 0.000 2.334 91 V HA 0.437 4.557 4.120 0.000 0.000 0.281 91 V C -0.197 175.850 176.094 -0.077 0.000 1.016 91 V CA -0.696 61.541 62.300 -0.106 0.000 0.832 91 V CB 1.096 32.866 31.823 -0.087 0.000 0.999 91 V HN 0.716 nan 8.190 nan 0.000 0.439 92 N N 4.110 122.760 118.700 -0.083 0.000 2.555 92 N HA 0.116 4.856 4.740 0.000 0.000 0.244 92 N C 0.667 176.155 175.510 -0.038 0.000 1.114 92 N CA 0.123 53.136 53.050 -0.062 0.000 0.963 92 N CB 0.959 39.406 38.487 -0.067 0.000 1.276 92 N HN 0.792 nan 8.380 nan 0.000 0.510 93 N N 1.347 120.038 118.700 -0.016 0.000 2.503 93 N HA 0.073 4.813 4.740 0.000 0.000 0.210 93 N C 0.190 175.718 175.510 0.030 0.000 1.077 93 N CA -0.185 52.867 53.050 0.003 0.000 0.855 93 N CB 0.290 38.782 38.487 0.009 0.000 1.323 93 N HN 0.374 nan 8.380 nan 0.000 0.452 94 A N 0.237 123.089 122.820 0.054 0.000 2.531 94 A HA 0.423 4.743 4.320 0.000 0.000 0.236 94 A C 0.013 177.642 177.584 0.075 0.000 1.062 94 A CA 0.494 52.586 52.037 0.092 0.000 0.760 94 A CB -0.079 19.003 19.000 0.136 0.000 0.995 94 A HN 0.307 nan 8.150 nan 0.000 0.501 95 S N 0.564 116.327 115.700 0.105 0.000 2.582 95 S HA 0.535 5.005 4.470 0.000 0.000 0.296 95 S C -0.512 174.194 174.600 0.176 0.000 1.118 95 S CA 0.024 58.301 58.200 0.129 0.000 0.947 95 S CB 0.374 63.653 63.200 0.132 0.000 1.131 95 S HN 2.071 nan 8.310 nan 0.000 0.453 96 A N 3.524 126.451 122.820 0.179 0.000 2.322 96 A HA 0.847 5.168 4.320 0.000 0.000 0.269 96 A C -0.639 177.088 177.584 0.239 0.000 1.094 96 A CA -0.329 51.829 52.037 0.201 0.000 0.807 96 A CB 0.247 19.335 19.000 0.147 0.000 1.047 96 A HN 1.476 nan 8.150 nan 0.000 0.487 97 F N 2.576 122.515 119.950 -0.018 0.000 2.881 97 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 97 F C -1.539 174.291 175.800 0.050 0.000 1.240 97 F CA -0.477 57.471 58.000 -0.087 0.000 1.130 97 F CB 1.000 39.931 39.000 -0.116 0.000 1.417 97 F HN 0.807 nan 8.300 nan 0.000 0.585 98 Y N 3.891 123.941 120.300 -0.418 0.000 2.702 98 Y HA 0.688 5.238 4.550 0.001 0.000 0.336 98 Y C -3.232 172.110 175.900 -0.931 0.000 1.203 98 Y CA -2.839 54.931 58.100 -0.549 0.000 1.072 98 Y CB 0.312 38.614 38.460 -0.264 0.000 1.327 98 Y HN 0.236 nan 8.280 nan 0.000 0.456 99 P HA 0.270 nan 4.420 nan 0.000 0.274 99 P C -0.463 176.604 177.300 -0.388 0.000 1.231 99 P CA -0.108 62.294 63.100 -1.163 0.000 0.790 99 P CB 1.239 32.412 31.700 -0.878 0.000 0.951 100 T N -1.785 112.586 114.554 -0.304 0.000 3.198 100 T HA 0.402 4.752 4.350 0.000 0.000 0.352 100 T C -2.863 171.788 174.700 -0.081 0.000 1.197 100 T CA -2.126 59.910 62.100 -0.107 0.000 1.427 100 T CB 0.020 68.861 68.868 -0.044 0.000 0.983 100 T HN 0.093 nan 8.240 nan 0.000 0.560 101 P HA 0.219 nan 4.420 nan 0.000 0.266 101 P C 0.916 178.207 177.300 -0.016 0.000 1.195 101 P CA -0.459 62.619 63.100 -0.037 0.000 0.768 101 P CB 0.784 32.464 31.700 -0.033 0.000 0.838 102 L N 1.629 122.851 121.223 -0.002 0.000 2.240 102 L HA 0.013 4.353 4.340 0.000 0.000 0.211 102 L C 0.689 177.559 176.870 0.000 0.000 1.106 102 L CA 0.841 55.682 54.840 0.002 0.000 0.793 102 L CB -0.037 42.027 42.059 0.009 0.000 0.927 102 L HN 0.162 nan 8.230 nan 0.000 0.446 103 V N 0.157 120.071 119.914 0.001 0.000 2.495 103 V HA 0.351 4.471 4.120 0.000 0.000 0.298 103 V C -0.328 175.764 176.094 -0.003 0.000 1.031 103 V CA -0.786 61.514 62.300 0.000 0.000 0.871 103 V CB 1.843 33.669 31.823 0.004 0.000 0.988 103 V HN 0.068 nan 8.190 nan 0.000 0.432 104 Q N 1.707 121.504 119.800 -0.004 0.000 2.351 104 Q HA 0.663 5.003 4.340 0.000 0.000 0.273 104 Q C 0.130 176.127 176.000 -0.005 0.000 1.077 104 Q CA -0.406 55.393 55.803 -0.007 0.000 0.843 104 Q CB 2.715 31.448 28.738 -0.010 0.000 1.367 104 Q HN 0.908 nan 8.270 nan 0.000 0.449 114 K N 1.192 121.548 120.400 -0.074 0.000 2.326 114 K HA 0.446 4.766 4.320 0.000 0.000 0.275 114 K C 0.862 177.451 176.600 -0.020 0.000 1.018 114 K CA 0.144 56.404 56.287 -0.044 0.000 0.962 114 K CB 0.775 33.243 32.500 -0.054 0.000 0.953 114 K HN 0.713 nan 8.250 nan 0.000 0.475 115 T N -1.415 113.137 114.554 -0.004 0.000 2.795 115 T HA -0.048 4.302 4.350 0.000 0.000 0.314 115 T C 1.264 175.976 174.700 0.018 0.000 1.069 115 T CA -0.716 61.387 62.100 0.004 0.000 1.071 115 T CB 0.961 69.834 68.868 0.007 0.000 0.988 115 T HN 0.342 nan 8.240 nan 0.000 0.543 116 V N 0.799 120.723 119.914 0.017 0.000 2.490 116 V HA -0.095 4.026 4.120 0.000 0.000 0.250 116 V C 2.449 178.562 176.094 0.032 0.000 1.061 116 V CA 1.799 64.115 62.300 0.026 0.000 1.064 116 V CB -0.821 31.011 31.823 0.015 0.000 0.670 116 V HN 0.878 nan 8.190 nan 0.000 0.461 117 E N -0.283 119.932 120.200 0.024 0.000 2.216 117 E HA -0.094 4.256 4.350 0.000 0.000 0.192 117 E C 2.207 178.828 176.600 0.035 0.000 0.988 117 E CA 1.442 57.857 56.400 0.024 0.000 0.834 117 E CB -0.292 29.418 29.700 0.016 0.000 0.772 117 E HN 0.646 nan 8.360 nan 0.000 0.479 118 T N 1.583 116.162 114.554 0.041 0.000 2.737 118 T HA -0.139 4.211 4.350 0.000 0.000 0.265 118 T C 1.910 176.669 174.700 0.098 0.000 1.038 118 T CA 1.099 63.233 62.100 0.057 0.000 1.144 118 T CB -0.094 68.800 68.868 0.045 0.000 0.866 118 T HN 0.216 nan 8.240 nan 0.000 0.434 119 Q N 0.402 120.276 119.800 0.123 0.000 2.061 119 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 119 Q C 2.558 178.617 176.000 0.098 0.000 0.984 119 Q CA 1.281 57.202 55.803 0.196 0.000 0.846 119 Q CB -0.582 28.283 28.738 0.211 0.000 0.902 119 Q HN 0.318 nan 8.270 nan 0.000 0.421 120 V N 1.190 121.138 119.914 0.057 0.000 2.252 120 V HA -0.349 3.771 4.120 0.000 0.000 0.249 120 V C 2.340 178.450 176.094 0.027 0.000 1.056 120 V CA 1.994 64.311 62.300 0.027 0.000 1.022 120 V CB -1.163 30.670 31.823 0.017 0.000 0.641 120 V HN 0.470 nan 8.190 nan 0.000 0.445 121 A N -0.442 122.400 122.820 0.037 0.000 1.873 121 A HA -0.305 4.015 4.320 0.000 0.000 0.218 121 A C 2.163 179.771 177.584 0.040 0.000 1.193 121 A CA 2.329 54.386 52.037 0.034 0.000 0.629 121 A CB -0.585 18.436 19.000 0.036 0.000 0.826 121 A HN 0.674 nan 8.150 nan 0.000 0.447 122 E N -0.414 119.829 120.200 0.071 0.000 2.028 122 E HA -0.116 4.234 4.350 0.000 0.000 0.191 122 E C 2.102 178.732 176.600 0.050 0.000 0.988 122 E CA 1.229 57.682 56.400 0.088 0.000 0.799 122 E CB -0.296 29.519 29.700 0.191 0.000 0.755 122 E HN 0.611 nan 8.360 nan 0.000 0.447 123 L N 0.545 121.774 121.223 0.010 0.000 2.027 123 L HA -0.143 4.197 4.340 0.000 0.000 0.206 123 L C 2.483 179.350 176.870 -0.004 0.000 1.074 123 L CA 0.966 55.786 54.840 -0.033 0.000 0.745 123 L CB -0.267 41.726 42.059 -0.110 0.000 0.898 123 L HN 0.135 nan 8.230 nan 0.000 0.433 124 I N -0.541 120.025 120.570 -0.007 0.000 2.500 124 I HA -0.108 4.062 4.170 0.000 0.000 0.252 124 I C 2.597 178.711 176.117 -0.004 0.000 1.142 124 I CA 1.004 62.295 61.300 -0.014 0.000 1.451 124 I CB -0.728 37.261 38.000 -0.019 0.000 1.093 124 I HN 0.225 nan 8.210 nan 0.000 0.430 125 G N 1.177 109.981 108.800 0.007 0.000 2.480 125 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 125 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 125 G C 1.789 176.695 174.900 0.010 0.000 1.200 125 G CA 1.737 46.844 45.100 0.011 0.000 0.782 125 G HN 0.432 nan 8.290 nan 0.000 0.554 126 T N -0.939 113.624 114.554 0.015 0.000 2.777 126 T HA -0.081 4.269 4.350 0.000 0.000 0.266 126 T C 2.062 176.771 174.700 0.016 0.000 1.040 126 T CA 1.443 63.554 62.100 0.018 0.000 1.141 126 T CB -0.278 68.620 68.868 0.049 0.000 0.868 126 T HN 0.216 nan 8.240 nan 0.000 0.444 127 N N 1.251 119.959 118.700 0.013 0.000 2.416 127 N HA 0.261 5.001 4.740 0.000 0.000 0.177 127 N C 1.697 177.193 175.510 -0.023 0.000 1.036 127 N CA 1.127 54.170 53.050 -0.011 0.000 0.901 127 N CB 0.168 38.628 38.487 -0.045 0.000 0.976 127 N HN 0.657 nan 8.380 nan 0.000 0.444 128 A N 0.088 122.902 122.820 -0.009 0.000 1.852 128 A HA 0.204 4.524 4.320 0.000 0.000 0.205 128 A C 1.691 179.303 177.584 0.048 0.000 1.757 128 A CA -0.116 51.922 52.037 0.000 0.000 1.088 128 A CB 0.061 19.043 19.000 -0.029 0.000 1.079 128 A HN -0.050 nan 8.150 nan 0.000 0.524 129 I N 1.303 121.898 120.570 0.042 0.000 2.202 129 I HA -0.129 4.042 4.170 0.000 0.000 0.242 129 I C 2.874 179.083 176.117 0.154 0.000 1.091 129 I CA 1.696 63.058 61.300 0.103 0.000 1.368 129 I CB -1.747 36.286 38.000 0.056 0.000 1.058 129 I HN 0.343 nan 8.210 nan 0.000 0.410 130 A N 1.741 124.600 122.820 0.065 0.000 1.858 130 A HA -0.112 4.208 4.320 0.000 0.000 0.216 130 A C 0.289 177.882 177.584 0.014 0.000 1.190 130 A CA 1.662 53.712 52.037 0.021 0.000 0.617 130 A CB -2.067 16.915 19.000 -0.030 0.000 0.827 130 A HN 0.271 nan 8.150 nan 0.000 0.443 131 P HA -0.200 nan 4.420 nan 0.000 0.217 131 P C 1.451 178.778 177.300 0.045 0.000 1.151 131 P CA 1.382 64.488 63.100 0.009 0.000 0.849 131 P CB -0.160 31.547 31.700 0.011 0.000 0.787 132 F N -0.253 119.674 119.950 -0.038 0.000 2.206 132 F HA -0.086 4.442 4.527 0.002 0.000 0.298 132 F C 1.808 177.597 175.800 -0.018 0.000 1.090 132 F CA 1.318 59.303 58.000 -0.027 0.000 1.323 132 F CB -0.787 38.200 39.000 -0.022 0.000 1.028 132 F HN -0.247 nan 8.300 nan 0.000 0.492 133 L N -0.146 120.968 121.223 -0.181 0.000 2.095 133 L HA -0.136 4.205 4.340 0.000 0.000 0.204 133 L C 2.433 179.190 176.870 -0.188 0.000 1.080 133 L CA 0.813 55.494 54.840 -0.266 0.000 0.759 133 L CB -0.733 41.290 42.059 -0.059 0.000 0.914 133 L HN 0.197 nan 8.230 nan 0.000 0.439 134 L N -0.659 120.501 121.223 -0.105 0.000 2.042 134 L HA -0.215 4.125 4.340 0.000 0.000 0.210 134 L C 2.636 179.483 176.870 -0.039 0.000 1.076 134 L CA 1.516 56.321 54.840 -0.058 0.000 0.749 134 L CB -0.888 41.136 42.059 -0.057 0.000 0.893 134 L HN 0.254 nan 8.230 nan 0.000 0.432 135 T N -0.454 114.040 114.554 -0.100 0.000 2.708 135 T HA -0.227 4.124 4.350 0.000 0.000 0.266 135 T C 1.940 176.590 174.700 -0.084 0.000 1.037 135 T CA 1.488 63.537 62.100 -0.085 0.000 1.146 135 T CB -0.196 68.610 68.868 -0.103 0.000 0.865 135 T HN 0.203 nan 8.240 nan 0.000 0.435 136 M N 1.087 120.534 119.600 -0.254 0.000 2.110 136 M HA -0.167 4.313 4.480 0.000 0.000 0.257 136 M C 2.703 178.926 176.300 -0.128 0.000 1.071 136 M CA 1.720 56.871 55.300 -0.250 0.000 1.096 136 M CB -0.615 31.745 32.600 -0.400 0.000 1.300 136 M HN 0.180 nan 8.290 nan 0.000 0.411 137 S N 0.157 115.800 115.700 -0.095 0.000 2.370 137 S HA -0.162 4.308 4.470 0.000 0.000 0.226 137 S C 1.601 176.207 174.600 0.010 0.000 1.033 137 S CA 1.374 59.544 58.200 -0.050 0.000 1.011 137 S CB -0.596 62.587 63.200 -0.028 0.000 0.852 137 S HN 0.406 nan 8.310 nan 0.000 0.457 138 F N 2.475 122.392 119.950 -0.055 0.000 2.065 138 F HA -0.223 4.305 4.527 0.001 0.000 0.298 138 F C 2.372 178.147 175.800 -0.042 0.000 1.112 138 F CA 1.409 59.410 58.000 0.002 0.000 1.212 138 F CB -0.620 38.375 39.000 -0.009 0.000 0.975 138 F HN 0.190 nan 8.300 nan 0.000 0.476 139 A N -0.559 122.316 122.820 0.091 0.000 1.930 139 A HA -0.216 4.104 4.320 0.000 0.000 0.217 139 A C 2.036 179.460 177.584 -0.267 0.000 1.175 139 A CA 1.535 53.505 52.037 -0.113 0.000 0.627 139 A CB -0.944 17.982 19.000 -0.123 0.000 0.815 139 A HN 0.527 nan 8.150 nan 0.000 0.443 140 Q N -0.098 119.579 119.800 -0.205 0.000 2.135 140 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 140 Q C 2.056 177.914 176.000 -0.237 0.000 0.981 140 Q CA 1.582 57.259 55.803 -0.210 0.000 0.856 140 Q CB -0.201 28.440 28.738 -0.163 0.000 0.902 140 Q HN 0.497 nan 8.270 nan 0.000 0.425 141 R N -0.271 120.065 120.500 -0.272 0.000 2.189 141 R HA -0.018 4.323 4.340 0.000 0.000 0.223 141 R C 0.969 177.117 176.300 -0.253 0.000 1.092 141 R CA 0.758 56.642 56.100 -0.360 0.000 0.989 141 R CB 0.169 30.150 30.300 -0.532 0.000 0.876 141 R HN 0.444 nan 8.270 nan 0.000 0.457 142 Q N 0.116 119.769 119.800 -0.245 0.000 2.204 142 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 142 Q C 1.266 177.173 176.000 -0.155 0.000 0.861 142 Q CA -0.049 55.652 55.803 -0.170 0.000 0.971 142 Q CB 0.720 29.354 28.738 -0.174 0.000 1.095 142 Q HN -0.058 nan 8.270 nan 0.000 0.486 143 K N 1.982 122.265 120.400 -0.196 0.000 2.044 143 K HA -0.102 4.218 4.320 0.000 0.000 0.210 143 K C 1.161 177.788 176.600 0.046 0.000 1.049 143 K CA 1.648 57.861 56.287 -0.124 0.000 0.927 143 K CB -0.644 31.788 32.500 -0.114 0.000 0.713 143 K HN 0.254 nan 8.250 nan 0.000 0.443 144 G N 0.835 109.638 108.800 0.006 0.000 3.741 144 G HA2 0.195 4.155 3.960 0.000 0.000 0.263 144 G HA3 0.195 4.155 3.960 0.000 0.000 0.263 144 G C -0.802 174.123 174.900 0.042 0.000 1.175 144 G CA 0.118 45.235 45.100 0.030 0.000 1.642 144 G HN 0.383 nan 8.290 nan 0.000 0.644 145 T N -2.055 112.550 114.554 0.085 0.000 2.937 145 T HA 0.415 4.765 4.350 0.000 0.000 0.297 145 T C -0.977 173.784 174.700 0.101 0.000 0.991 145 T CA -1.105 61.044 62.100 0.081 0.000 0.990 145 T CB 2.171 71.081 68.868 0.070 0.000 0.991 145 T HN 0.018 nan 8.240 nan 0.000 0.440 146 N N 4.409 123.144 118.700 0.058 0.000 2.426 146 N HA 0.370 5.110 4.740 0.000 0.000 0.257 146 N C -1.420 174.109 175.510 0.033 0.000 1.002 146 N CA -2.584 50.487 53.050 0.035 0.000 0.942 146 N CB 1.664 40.161 38.487 0.017 0.000 1.112 146 N HN 0.360 nan 8.380 nan 0.000 0.499 147 P HA -0.074 nan 4.420 nan 0.000 0.225 147 P C 0.351 177.664 177.300 0.021 0.000 1.148 147 P CA 0.882 64.002 63.100 0.033 0.000 0.779 147 P CB 0.539 32.257 31.700 0.031 0.000 0.780 148 N N -0.282 118.425 118.700 0.012 0.000 2.171 148 N HA -0.076 4.664 4.740 0.000 0.000 0.184 148 N C 1.476 176.993 175.510 0.012 0.000 1.021 148 N CA 0.940 53.996 53.050 0.010 0.000 0.854 148 N CB -0.872 37.617 38.487 0.003 0.000 0.994 148 N HN 0.185 nan 8.380 nan 0.000 0.426 149 C N 0.729 120.037 119.300 0.013 0.000 2.613 149 C HA 0.223 4.684 4.460 0.000 0.000 0.273 149 C C 1.106 176.105 174.990 0.015 0.000 1.304 149 C CA -0.016 59.010 59.018 0.013 0.000 1.702 149 C CB -1.288 26.459 27.740 0.012 0.000 1.792 149 C HN 0.280 nan 8.230 nan 0.000 0.588 150 T N -1.291 113.275 114.554 0.019 0.000 2.868 150 T HA 0.346 4.696 4.350 0.000 0.000 0.306 150 T C 0.332 175.044 174.700 0.019 0.000 1.224 150 T CA -0.130 61.982 62.100 0.019 0.000 1.012 150 T CB 1.321 70.205 68.868 0.026 0.000 1.221 150 T HN 0.134 nan 8.240 nan 0.000 0.499 151 S N 1.390 117.099 115.700 0.014 0.000 2.561 151 S HA 0.340 4.810 4.470 0.000 0.000 0.245 151 S C 0.686 175.293 174.600 0.012 0.000 1.001 151 S CA -0.300 57.907 58.200 0.012 0.000 1.002 151 S CB -0.533 62.669 63.200 0.004 0.000 0.805 151 S HN 0.809 nan 8.310 nan 0.000 0.458 152 S N 1.486 117.199 115.700 0.021 0.000 2.624 152 S HA 0.479 4.949 4.470 0.000 0.000 0.263 152 S C -0.149 174.474 174.600 0.038 0.000 1.287 152 S CA -0.663 57.553 58.200 0.026 0.000 0.990 152 S CB 0.550 63.772 63.200 0.035 0.000 0.950 152 S HN 0.375 nan 8.310 nan 0.000 0.561 153 N N 0.728 119.457 118.700 0.049 0.000 2.790 153 N HA 0.303 5.043 4.740 0.000 0.000 0.256 153 N C -1.478 174.094 175.510 0.103 0.000 1.409 153 N CA -0.368 52.718 53.050 0.061 0.000 0.799 153 N CB -0.253 38.260 38.487 0.043 0.000 1.170 153 N HN 0.681 nan 8.380 nan 0.000 0.507 154 L N 1.424 122.724 121.223 0.128 0.000 2.290 154 L HA 0.560 4.900 4.340 0.000 0.000 0.284 154 L C 0.394 177.364 176.870 0.165 0.000 1.078 154 L CA -0.423 54.548 54.840 0.219 0.000 0.815 154 L CB 1.016 43.236 42.059 0.269 0.000 1.162 154 L HN 0.519 nan 8.230 nan 0.000 0.435 155 S N 3.302 119.072 115.700 0.118 0.000 2.570 155 S HA 0.735 5.206 4.470 0.000 0.000 0.270 155 S C -0.995 173.466 174.600 -0.232 0.000 1.149 155 S CA -0.918 57.259 58.200 -0.038 0.000 0.837 155 S CB 1.651 64.823 63.200 -0.047 0.000 1.124 155 S HN 0.405 nan 8.310 nan 0.000 0.465 156 I N 1.408 121.817 120.570 -0.267 0.000 2.530 156 I HA 0.640 4.810 4.170 0.000 0.000 0.297 156 I C -1.084 174.920 176.117 -0.189 0.000 1.011 156 I CA -1.219 59.885 61.300 -0.328 0.000 1.107 156 I CB 2.162 39.942 38.000 -0.367 0.000 1.285 156 I HN 0.492 nan 8.210 nan 0.000 0.436 157 V N 4.770 124.583 119.914 -0.169 0.000 2.483 157 V HA 0.378 4.498 4.120 0.000 0.000 0.297 157 V C -0.540 175.494 176.094 -0.099 0.000 1.027 157 V CA -0.783 61.448 62.300 -0.114 0.000 0.855 157 V CB 1.684 33.448 31.823 -0.098 0.000 0.995 157 V HN 0.625 nan 8.190 nan 0.000 0.424 158 N N 3.950 122.603 118.700 -0.078 0.000 2.419 158 N HA 0.503 5.243 4.740 0.000 0.000 0.277 158 N C -0.679 174.798 175.510 -0.054 0.000 1.006 158 N CA -0.429 52.581 53.050 -0.066 0.000 0.923 158 N CB 2.211 40.662 38.487 -0.060 0.000 1.140 158 N HN 0.515 nan 8.380 nan 0.000 0.488 159 L N 2.630 123.824 121.223 -0.048 0.000 2.407 159 L HA 0.193 4.534 4.340 0.000 0.000 0.282 159 L C 0.430 177.272 176.870 -0.046 0.000 1.110 159 L CA -0.008 54.807 54.840 -0.042 0.000 0.863 159 L CB -0.044 41.994 42.059 -0.034 0.000 1.207 159 L HN 0.544 nan 8.230 nan 0.000 0.454 160 C N 1.502 120.770 119.300 -0.053 0.000 2.123 160 C HA 0.553 5.013 4.460 0.000 0.000 0.304 160 C C 0.083 175.037 174.990 -0.060 0.000 2.981 160 C CA -0.495 58.481 59.018 -0.070 0.000 1.895 160 C CB 1.045 28.738 27.740 -0.078 0.000 2.561 160 C HN 0.746 nan 8.230 nan 0.000 0.336 161 D N -1.291 119.067 120.400 -0.069 0.000 2.738 161 D HA 0.387 5.027 4.640 0.000 0.000 0.218 161 D C 0.113 176.385 176.300 -0.047 0.000 1.345 161 D CA -0.141 53.835 54.000 -0.040 0.000 0.943 161 D CB 1.559 42.360 40.800 0.003 0.000 1.514 161 D HN 0.531 nan 8.370 nan 0.000 0.585 162 A N 3.744 126.544 122.820 -0.033 0.000 2.121 162 A HA -0.075 4.245 4.320 0.000 0.000 0.218 162 A C 1.495 179.076 177.584 -0.005 0.000 1.154 162 A CA 0.877 52.900 52.037 -0.023 0.000 0.679 162 A CB -0.173 18.819 19.000 -0.014 0.000 0.795 162 A HN 0.542 nan 8.150 nan 0.000 0.458 163 M N -0.479 119.127 119.600 0.010 0.000 2.493 163 M HA 0.149 4.629 4.480 0.000 0.000 0.244 163 M C 1.549 177.882 176.300 0.054 0.000 1.182 163 M CA -0.009 55.317 55.300 0.044 0.000 0.981 163 M CB -0.725 31.912 32.600 0.062 0.000 1.551 163 M HN 0.211 nan 8.290 nan 0.000 0.476 164 V N 1.328 121.243 119.914 0.001 0.000 2.568 164 V HA -0.227 3.893 4.120 0.000 0.000 0.253 164 V C 1.249 177.406 176.094 0.105 0.000 1.072 164 V CA 2.035 64.316 62.300 -0.031 0.000 1.084 164 V CB -0.084 31.571 31.823 -0.281 0.000 0.676 164 V HN 0.375 nan 8.190 nan 0.000 0.469 165 D N -0.980 119.476 120.400 0.093 0.000 2.379 165 D HA 0.115 4.755 4.640 0.000 0.000 0.208 165 D C 0.667 177.035 176.300 0.113 0.000 1.065 165 D CA 0.236 54.321 54.000 0.142 0.000 0.848 165 D CB 0.373 41.236 40.800 0.105 0.000 0.949 165 D HN 0.532 nan 8.370 nan 0.000 0.509 166 Q N 1.352 121.213 119.800 0.103 0.000 2.965 166 Q HA 0.242 4.582 4.340 0.000 0.000 0.288 166 Q C -2.291 173.782 176.000 0.121 0.000 0.974 166 Q CA -1.302 54.563 55.803 0.103 0.000 0.849 166 Q CB 2.040 30.832 28.738 0.091 0.000 1.280 166 Q HN 0.092 nan 8.270 nan 0.000 0.441 170 A N 3.005 125.945 122.820 0.200 0.000 2.899 170 A HA -0.197 4.124 4.320 0.000 0.000 0.257 170 A C -0.311 177.278 177.584 0.008 0.000 1.335 170 A CA 1.701 53.790 52.037 0.087 0.000 0.924 170 A CB -2.584 16.422 19.000 0.010 0.000 1.105 170 A HN 1.007 nan 8.150 nan 0.000 0.765 171 F N 0.881 120.858 119.950 0.045 0.000 2.923 171 F HA 0.231 4.757 4.527 -0.001 0.000 0.314 171 F C 1.868 177.732 175.800 0.107 0.000 1.196 171 F CA 0.619 58.651 58.000 0.054 0.000 1.320 171 F CB 0.215 39.258 39.000 0.070 0.000 0.953 171 F HN 0.410 nan 8.300 nan 0.000 0.505 172 S N -0.503 115.293 115.700 0.161 0.000 2.359 172 S HA -0.218 4.252 4.470 0.000 0.000 0.224 172 S C 2.001 176.658 174.600 0.095 0.000 1.035 172 S CA 1.157 59.428 58.200 0.118 0.000 1.018 172 S CB -0.564 62.673 63.200 0.061 0.000 0.876 172 S HN 0.491 nan 8.310 nan 0.000 0.448 173 L N -0.288 120.972 121.223 0.063 0.000 2.056 173 L HA -0.048 4.292 4.340 0.000 0.000 0.207 173 L C 2.676 179.582 176.870 0.061 0.000 1.078 173 L CA 1.823 56.684 54.840 0.035 0.000 0.749 173 L CB -0.654 41.405 42.059 -0.000 0.000 0.901 173 L HN 0.373 nan 8.230 nan 0.000 0.433 174 Y N 0.972 121.279 120.300 0.012 0.000 2.097 174 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 174 Y C 2.506 178.477 175.900 0.118 0.000 1.152 174 Y CA 2.147 60.295 58.100 0.079 0.000 1.136 174 Y CB -0.535 38.062 38.460 0.229 0.000 0.975 174 Y HN 0.213 nan 8.280 nan 0.000 0.498 175 N N -0.136 118.613 118.700 0.081 0.000 2.120 175 N HA -0.229 4.511 4.740 0.000 0.000 0.188 175 N C 1.848 177.368 175.510 0.018 0.000 1.024 175 N CA 1.857 54.918 53.050 0.019 0.000 0.852 175 N CB -0.207 38.399 38.487 0.198 0.000 1.003 175 N HN 0.474 nan 8.380 nan 0.000 0.424 176 M N 0.136 119.748 119.600 0.020 0.000 2.108 176 M HA -0.093 4.388 4.480 0.000 0.000 0.261 176 M C 2.334 178.622 176.300 -0.019 0.000 1.066 176 M CA 1.742 57.047 55.300 0.008 0.000 1.107 176 M CB -0.470 32.124 32.600 -0.010 0.000 1.356 176 M HN 0.219 nan 8.290 nan 0.000 0.406 177 G N 0.279 109.029 108.800 -0.084 0.000 2.418 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 177 G C 1.698 176.506 174.900 -0.153 0.000 1.158 177 G CA 0.681 45.715 45.100 -0.110 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.545 178 K N 0.083 120.318 120.400 -0.275 0.000 2.155 178 K HA 0.005 4.326 4.320 0.000 0.000 0.203 178 K C 2.048 178.544 176.600 -0.174 0.000 1.052 178 K CA 0.539 56.662 56.287 -0.273 0.000 0.948 178 K CB -0.497 31.746 32.500 -0.427 0.000 0.728 178 K HN 0.390 nan 8.250 nan 0.000 0.448 179 H N 0.564 119.556 119.070 -0.129 0.000 2.321 179 H HA -0.024 4.534 4.556 0.002 0.000 0.300 179 H C 1.908 177.196 175.328 -0.067 0.000 1.087 179 H CA 1.557 57.559 56.048 -0.078 0.000 1.319 179 H CB 0.191 29.918 29.762 -0.058 0.000 1.379 179 H HN 0.175 nan 8.280 nan 0.000 0.501 180 A N 1.000 123.848 122.820 0.046 0.000 1.940 180 A HA -0.155 4.165 4.320 0.000 0.000 0.219 180 A C 2.479 180.051 177.584 -0.021 0.000 1.176 180 A CA 1.278 53.313 52.037 -0.003 0.000 0.631 180 A CB -0.716 18.265 19.000 -0.032 0.000 0.814 180 A HN 0.300 nan 8.150 nan 0.000 0.446 181 L N -0.129 121.069 121.223 -0.042 0.000 2.083 181 L HA -0.097 4.243 4.340 0.000 0.000 0.209 181 L C 2.396 179.240 176.870 -0.044 0.000 1.083 181 L CA 1.742 56.555 54.840 -0.044 0.000 0.752 181 L CB -0.501 41.517 42.059 -0.069 0.000 0.899 181 L HN 0.162 nan 8.230 nan 0.000 0.433 182 V N -0.077 119.798 119.914 -0.065 0.000 2.332 182 V HA -0.232 3.889 4.120 0.000 0.000 0.248 182 V C 2.585 178.666 176.094 -0.022 0.000 1.055 182 V CA 1.788 64.052 62.300 -0.059 0.000 1.038 182 V CB -1.601 30.160 31.823 -0.103 0.000 0.651 182 V HN 0.626 nan 8.190 nan 0.000 0.450 183 G N -0.149 108.648 108.800 -0.005 0.000 2.421 183 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 183 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 183 G C 1.585 176.492 174.900 0.011 0.000 1.171 183 G CA 1.120 46.224 45.100 0.007 0.000 0.775 183 G HN 0.463 nan 8.290 nan 0.000 0.543 184 L N 1.049 122.281 121.223 0.014 0.000 2.046 184 L HA -0.016 4.324 4.340 0.000 0.000 0.208 184 L C 2.868 179.756 176.870 0.030 0.000 1.077 184 L CA 2.697 57.564 54.840 0.046 0.000 0.747 184 L CB -1.056 41.047 42.059 0.073 0.000 0.896 184 L HN 0.190 nan 8.230 nan 0.000 0.432 185 T N -0.447 114.109 114.554 0.003 0.000 2.665 185 T HA -0.273 4.077 4.350 0.000 0.000 0.268 185 T C 1.821 176.518 174.700 -0.004 0.000 1.035 185 T CA 2.170 64.263 62.100 -0.011 0.000 1.151 185 T CB -0.289 68.563 68.868 -0.027 0.000 0.862 185 T HN 0.525 nan 8.240 nan 0.000 0.438 186 Q N 0.412 120.212 119.800 0.000 0.000 2.049 186 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 186 Q C 2.856 178.865 176.000 0.014 0.000 0.971 186 Q CA 1.286 57.091 55.803 0.003 0.000 0.833 186 Q CB -0.180 28.560 28.738 0.003 0.000 0.896 186 Q HN 0.369 nan 8.270 nan 0.000 0.434 187 S N 1.005 116.719 115.700 0.025 0.000 2.353 187 S HA -0.221 4.249 4.470 0.000 0.000 0.222 187 S C 2.102 176.733 174.600 0.051 0.000 1.035 187 S CA 1.228 59.452 58.200 0.039 0.000 1.025 187 S CB -0.422 62.809 63.200 0.052 0.000 0.902 187 S HN 0.514 nan 8.310 nan 0.000 0.440 188 A N 1.575 124.427 122.820 0.054 0.000 1.902 188 A HA 0.058 4.378 4.320 0.000 0.000 0.217 188 A C 2.371 179.979 177.584 0.041 0.000 1.181 188 A CA 1.834 53.903 52.037 0.053 0.000 0.623 188 A CB -1.194 17.828 19.000 0.037 0.000 0.818 188 A HN 0.528 nan 8.150 nan 0.000 0.443 189 A N -0.333 122.498 122.820 0.019 0.000 1.892 189 A HA -0.134 4.186 4.320 0.000 0.000 0.218 189 A C 2.187 179.778 177.584 0.012 0.000 1.188 189 A CA 1.707 53.748 52.037 0.006 0.000 0.631 189 A CB -0.588 18.405 19.000 -0.012 0.000 0.822 189 A HN 0.441 nan 8.150 nan 0.000 0.447 190 L N -0.846 120.386 121.223 0.015 0.000 2.005 190 L HA -0.163 4.177 4.340 0.000 0.000 0.207 190 L C 2.598 179.488 176.870 0.033 0.000 1.072 190 L CA 2.380 57.229 54.840 0.014 0.000 0.744 190 L CB -0.955 41.113 42.059 0.014 0.000 0.895 190 L HN 0.656 nan 8.230 nan 0.000 0.433 191 E N -0.202 120.033 120.200 0.059 0.000 2.150 191 E HA -0.181 4.170 4.350 0.000 0.000 0.193 191 E C 2.102 178.799 176.600 0.161 0.000 0.985 191 E CA 0.743 57.199 56.400 0.093 0.000 0.814 191 E CB 0.148 29.909 29.700 0.100 0.000 0.752 191 E HN 0.466 nan 8.360 nan 0.000 0.466 192 L N -0.454 120.869 121.223 0.167 0.000 2.616 192 L HA 0.260 4.601 4.340 0.000 0.000 0.229 192 L C 2.247 179.250 176.870 0.221 0.000 1.110 192 L CA 0.248 55.265 54.840 0.294 0.000 0.884 192 L CB 0.093 42.274 42.059 0.203 0.000 1.115 192 L HN 0.113 nan 8.230 nan 0.000 0.481 193 A N 1.477 124.348 122.820 0.086 0.000 1.948 193 A HA -0.130 4.190 4.320 0.000 0.000 0.220 193 A C -0.114 177.454 177.584 -0.027 0.000 1.177 193 A CA 1.606 53.654 52.037 0.018 0.000 0.636 193 A CB -1.528 17.457 19.000 -0.026 0.000 0.815 193 A HN 0.288 nan 8.150 nan 0.000 0.449 194 P HA -0.103 nan 4.420 nan 0.000 0.222 194 P C 0.403 177.510 177.300 -0.321 0.000 1.147 194 P CA 0.865 63.811 63.100 -0.257 0.000 0.790 194 P CB -0.170 31.285 31.700 -0.408 0.000 0.780 195 Y N -1.434 118.875 120.300 0.015 0.000 2.529 195 Y HA 0.287 4.837 4.550 -0.000 0.000 0.290 195 Y C 1.887 177.805 175.900 0.029 0.000 1.177 195 Y CA 0.414 58.527 58.100 0.022 0.000 1.305 195 Y CB -0.752 37.727 38.460 0.032 0.000 1.047 195 Y HN -0.037 nan 8.280 nan 0.000 0.522 196 G N 1.167 110.035 108.800 0.114 0.000 2.168 196 G HA2 -0.324 3.637 3.960 0.000 0.000 0.257 196 G HA3 -0.324 3.637 3.960 0.000 0.000 0.257 196 G C 0.006 174.975 174.900 0.115 0.000 0.997 196 G CA 0.138 45.289 45.100 0.085 0.000 0.708 196 G HN 0.391 nan 8.290 nan 0.000 0.520 197 I N 0.945 121.614 120.570 0.165 0.000 2.301 197 I HA 0.333 4.503 4.170 0.000 0.000 0.292 197 I C 0.989 177.157 176.117 0.086 0.000 1.046 197 I CA -0.639 60.764 61.300 0.171 0.000 1.282 197 I CB 0.683 38.837 38.000 0.258 0.000 1.409 197 I HN 0.055 nan 8.210 nan 0.000 0.484 198 R N 4.946 125.470 120.500 0.040 0.000 2.459 198 R HA 0.639 4.979 4.340 0.000 0.000 0.281 198 R C -1.011 175.266 176.300 -0.039 0.000 1.050 198 R CA -0.599 55.494 56.100 -0.013 0.000 1.055 198 R CB 1.469 31.747 30.300 -0.036 0.000 1.045 198 R HN 0.345 nan 8.270 nan 0.000 0.495 199 V N 3.314 123.200 119.914 -0.046 0.000 2.447 199 V HA 0.373 4.493 4.120 0.000 0.000 0.292 199 V C -0.604 175.457 176.094 -0.055 0.000 1.021 199 V CA -0.894 61.369 62.300 -0.061 0.000 0.850 199 V CB 1.371 33.168 31.823 -0.042 0.000 1.005 199 V HN 0.798 nan 8.190 nan 0.000 0.426 200 N N 2.189 120.850 118.700 -0.065 0.000 2.697 200 N HA 0.782 5.522 4.740 0.000 0.000 0.272 200 N C -0.340 175.141 175.510 -0.048 0.000 1.381 200 N CA -0.404 52.617 53.050 -0.049 0.000 0.797 200 N CB 2.934 41.392 38.487 -0.048 0.000 1.523 200 N HN 0.789 nan 8.380 nan 0.000 0.518 201 G N -0.562 108.219 108.800 -0.032 0.000 2.574 201 G HA2 0.592 4.552 3.960 0.000 0.000 0.299 201 G HA3 0.592 4.552 3.960 0.000 0.000 0.299 201 G C -1.439 173.451 174.900 -0.017 0.000 1.298 201 G CA -0.323 44.757 45.100 -0.033 0.000 0.952 201 G HN 0.251 nan 8.290 nan 0.000 0.477 202 V N 0.509 120.410 119.914 -0.022 0.000 2.444 202 V HA 0.693 4.814 4.120 0.000 0.000 0.294 202 V C 0.101 176.179 176.094 -0.027 0.000 1.022 202 V CA -0.675 61.617 62.300 -0.013 0.000 0.850 202 V CB 1.547 33.365 31.823 -0.008 0.000 0.992 202 V HN 1.164 nan 8.190 nan 0.000 0.426 203 A N 7.379 130.184 122.820 -0.025 0.000 2.508 203 A HA 0.804 5.124 4.320 0.000 0.000 0.336 203 A C -2.747 174.817 177.584 -0.034 0.000 1.360 203 A CA -1.624 50.392 52.037 -0.035 0.000 0.841 203 A CB 0.485 19.462 19.000 -0.038 0.000 1.136 203 A HN 0.584 nan 8.150 nan 0.000 0.489 204 P HA 0.232 nan 4.420 nan 0.000 0.269 204 P C 0.995 178.263 177.300 -0.054 0.000 1.209 204 P CA 0.347 63.417 63.100 -0.051 0.000 0.776 204 P CB 1.300 32.957 31.700 -0.072 0.000 0.876 205 G N 1.153 109.926 108.800 -0.045 0.000 2.549 205 G HA2 0.135 4.095 3.960 0.000 0.000 0.219 205 G HA3 0.135 4.095 3.960 0.000 0.000 0.219 205 G C -0.485 174.370 174.900 -0.076 0.000 1.677 205 G CA 0.048 45.126 45.100 -0.037 0.000 0.929 205 G HN 0.426 nan 8.290 nan 0.000 0.549 206 V N 1.369 121.255 119.914 -0.047 0.000 2.328 206 V HA 0.551 4.671 4.120 0.000 0.000 0.278 206 V C 0.284 176.336 176.094 -0.070 0.000 1.021 206 V CA -0.289 61.963 62.300 -0.079 0.000 0.838 206 V CB 0.695 32.529 31.823 0.020 0.000 0.999 206 V HN 0.485 nan 8.190 nan 0.000 0.447 207 S N 4.523 120.157 115.700 -0.111 0.000 3.124 207 S HA 0.601 5.072 4.470 0.000 0.000 0.234 207 S C 0.067 174.611 174.600 -0.093 0.000 1.045 207 S CA -0.715 57.434 58.200 -0.085 0.000 1.200 207 S CB 0.517 63.664 63.200 -0.087 0.000 1.186 207 S HN 0.549 nan 8.310 nan 0.000 0.617 208 L N 2.781 123.953 121.223 -0.086 0.000 2.660 208 L HA 0.085 4.425 4.340 0.000 0.000 0.272 208 L C -0.326 176.482 176.870 -0.103 0.000 1.194 208 L CA -0.039 54.756 54.840 -0.074 0.000 0.945 208 L CB -0.629 41.395 42.059 -0.058 0.000 1.212 208 L HN 0.463 nan 8.230 nan 0.000 0.490 209 L N 5.652 126.828 121.223 -0.078 0.000 2.464 209 L HA 0.254 4.595 4.340 0.000 0.000 0.264 209 L C -1.778 175.062 176.870 -0.050 0.000 1.199 209 L CA -1.676 53.113 54.840 -0.086 0.000 0.818 209 L CB -0.026 42.009 42.059 -0.039 0.000 1.102 209 L HN 0.411 nan 8.230 nan 0.000 0.473 210 P HA -0.030 nan 4.420 nan 0.000 0.268 210 P C 0.784 178.098 177.300 0.023 0.000 1.205 210 P CA -0.338 62.771 63.100 0.015 0.000 0.771 210 P CB 0.639 32.379 31.700 0.066 0.000 0.858 211 V N 1.200 121.128 119.914 0.024 0.000 2.392 211 V HA -0.241 3.879 4.120 0.000 0.000 0.249 211 V C 1.719 177.831 176.094 0.029 0.000 1.059 211 V CA 2.051 64.364 62.300 0.022 0.000 1.051 211 V CB -1.998 29.836 31.823 0.018 0.000 0.658 211 V HN 0.515 nan 8.190 nan 0.000 0.455 212 A N -0.344 122.499 122.820 0.038 0.000 2.238 212 A HA 0.358 4.678 4.320 0.000 0.000 0.208 212 A C 1.264 178.877 177.584 0.049 0.000 1.177 212 A CA 0.475 52.536 52.037 0.040 0.000 0.804 212 A CB -0.520 18.505 19.000 0.042 0.000 0.823 212 A HN 0.682 nan 8.150 nan 0.000 0.482 213 M N 0.966 120.599 119.600 0.054 0.000 2.185 213 M HA 0.451 4.932 4.480 0.000 0.000 0.357 213 M C 0.626 176.964 176.300 0.064 0.000 1.260 213 M CA -0.238 55.103 55.300 0.069 0.000 1.124 213 M CB 0.716 33.361 32.600 0.076 0.000 1.600 213 M HN 0.283 nan 8.290 nan 0.000 0.467 214 G N 2.866 111.707 108.800 0.068 0.000 2.414 214 G HA2 -0.038 3.922 3.960 0.000 0.000 0.236 214 G HA3 -0.038 3.922 3.960 0.000 0.000 0.236 214 G C 0.365 175.304 174.900 0.064 0.000 1.293 214 G CA -0.269 44.866 45.100 0.059 0.000 0.869 214 G HN 0.973 nan 8.290 nan 0.000 0.556 215 E N 0.683 120.912 120.200 0.049 0.000 2.153 215 E HA -0.183 4.167 4.350 0.000 0.000 0.194 215 E C 2.467 179.098 176.600 0.052 0.000 0.988 215 E CA 1.645 58.073 56.400 0.047 0.000 0.811 215 E CB 0.062 29.782 29.700 0.033 0.000 0.746 215 E HN 0.684 nan 8.360 nan 0.000 0.466 216 E N 0.793 121.021 120.200 0.046 0.000 2.106 216 E HA -0.212 4.138 4.350 0.000 0.000 0.192 216 E C 1.568 178.201 176.600 0.055 0.000 0.984 216 E CA 1.194 57.618 56.400 0.040 0.000 0.806 216 E CB -0.374 29.343 29.700 0.028 0.000 0.750 216 E HN 0.291 nan 8.360 nan 0.000 0.458 217 E N 1.253 121.505 120.200 0.087 0.000 2.107 217 E HA -0.066 4.284 4.350 0.000 0.000 0.191 217 E C 2.030 178.770 176.600 0.234 0.000 0.982 217 E CA 0.766 57.254 56.400 0.146 0.000 0.809 217 E CB -0.069 29.738 29.700 0.179 0.000 0.756 217 E HN 0.387 nan 8.360 nan 0.000 0.459 218 K N 0.720 121.228 120.400 0.181 0.000 2.032 218 K HA -0.159 4.161 4.320 0.000 0.000 0.209 218 K C 1.760 178.458 176.600 0.163 0.000 1.048 218 K CA 1.414 57.809 56.287 0.180 0.000 0.927 218 K CB -0.090 32.471 32.500 0.101 0.000 0.712 218 K HN 0.033 nan 8.250 nan 0.000 0.441 219 D N 0.793 121.251 120.400 0.096 0.000 2.178 219 D HA -0.117 4.523 4.640 0.000 0.000 0.201 219 D C 1.713 178.034 176.300 0.035 0.000 0.980 219 D CA 1.084 55.120 54.000 0.059 0.000 0.842 219 D CB 0.021 40.841 40.800 0.033 0.000 0.948 219 D HN 0.197 nan 8.370 nan 0.000 0.472 220 K N -0.366 120.039 120.400 0.009 0.000 2.026 220 K HA -0.158 4.163 4.320 0.000 0.000 0.208 220 K C 2.190 178.687 176.600 -0.172 0.000 1.048 220 K CA 1.056 57.275 56.287 -0.114 0.000 0.929 220 K CB -0.191 32.188 32.500 -0.203 0.000 0.713 220 K HN 0.232 nan 8.250 nan 0.000 0.439 221 W N 1.121 122.420 121.300 -0.003 0.000 2.388 221 W HA -0.062 4.597 4.660 -0.001 0.000 0.294 221 W C 2.336 178.846 176.519 -0.014 0.000 1.212 221 W CA 0.701 58.040 57.345 -0.010 0.000 1.271 221 W CB -0.075 29.378 29.460 -0.011 0.000 1.126 221 W HN 0.015 nan 8.180 nan 0.000 0.535 222 R N 0.098 120.710 120.500 0.187 0.000 2.081 222 R HA -0.115 4.225 4.340 0.000 0.000 0.235 222 R C 2.117 178.448 176.300 0.052 0.000 1.131 222 R CA 1.423 57.584 56.100 0.101 0.000 0.960 222 R CB -0.488 29.854 30.300 0.071 0.000 0.856 222 R HN 0.132 nan 8.270 nan 0.000 0.436 223 R N 0.661 121.172 120.500 0.019 0.000 2.237 223 R HA -0.068 4.272 4.340 0.000 0.000 0.219 223 R C 1.808 178.094 176.300 -0.023 0.000 1.080 223 R CA 0.969 57.062 56.100 -0.011 0.000 0.995 223 R CB 0.052 30.334 30.300 -0.031 0.000 0.875 223 R HN 0.210 nan 8.270 nan 0.000 0.462 224 K N 0.154 120.542 120.400 -0.020 0.000 2.211 224 K HA -0.007 4.313 4.320 0.000 0.000 0.203 224 K C 0.390 176.991 176.600 0.001 0.000 1.050 224 K CA 0.578 56.849 56.287 -0.026 0.000 0.945 224 K CB 0.236 32.725 32.500 -0.019 0.000 0.732 224 K HN -0.048 nan 8.250 nan 0.000 0.451 225 V N 3.492 123.420 119.914 0.024 0.000 2.415 225 V HA 0.022 4.142 4.120 0.000 0.000 0.267 225 V C -1.684 174.411 176.094 0.001 0.000 1.042 225 V CA -1.050 61.263 62.300 0.022 0.000 1.000 225 V CB 0.876 32.719 31.823 0.034 0.000 1.015 225 V HN 0.049 nan 8.190 nan 0.000 0.478 226 P HA -0.110 nan 4.420 nan 0.000 0.215 226 P C 0.522 177.816 177.300 -0.010 0.000 1.153 226 P CA 0.667 63.758 63.100 -0.015 0.000 0.853 226 P CB 0.218 31.905 31.700 -0.021 0.000 0.788 227 L N -0.412 120.807 121.223 -0.006 0.000 2.334 227 L HA 0.481 4.821 4.340 0.000 0.000 0.286 227 L C 1.121 177.989 176.870 -0.003 0.000 1.108 227 L CA 0.505 55.341 54.840 -0.007 0.000 0.875 227 L CB -0.889 41.165 42.059 -0.008 0.000 1.246 227 L HN 0.320 nan 8.230 nan 0.000 0.439 228 G N 3.015 111.813 108.800 -0.004 0.000 2.217 228 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 228 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 228 G C 0.481 175.382 174.900 0.002 0.000 0.990 228 G CA -0.066 45.033 45.100 -0.001 0.000 0.627 228 G HN 0.623 nan 8.290 nan 0.000 0.522 229 R N -0.869 119.633 120.500 0.004 0.000 3.322 229 R HA -0.212 4.128 4.340 0.000 0.000 0.253 229 R C 0.633 176.944 176.300 0.017 0.000 0.987 229 R CA 2.049 58.154 56.100 0.009 0.000 0.666 229 R CB -2.739 27.563 30.300 0.003 0.000 1.072 229 R HN 1.364 nan 8.270 nan 0.000 0.447 230 R N -1.618 118.894 120.500 0.020 0.000 2.764 230 R HA 0.553 4.894 4.340 0.000 0.000 0.270 230 R C -0.983 175.331 176.300 0.023 0.000 1.014 230 R CA -1.248 54.866 56.100 0.022 0.000 0.904 230 R CB 1.237 31.545 30.300 0.012 0.000 1.236 230 R HN -0.073 nan 8.270 nan 0.000 0.466 231 E N 1.001 121.214 120.200 0.022 0.000 2.390 231 E HA 0.399 4.749 4.350 0.000 0.000 0.261 231 E C -0.223 176.375 176.600 -0.005 0.000 1.076 231 E CA -0.431 55.974 56.400 0.008 0.000 0.905 231 E CB 0.596 30.294 29.700 -0.004 0.000 0.984 231 E HN 0.683 nan 8.360 nan 0.000 0.427 232 A N 1.903 124.714 122.820 -0.015 0.000 2.477 232 A HA 0.332 4.653 4.320 0.000 0.000 0.246 232 A C 0.385 177.957 177.584 -0.021 0.000 1.078 232 A CA -0.322 51.704 52.037 -0.018 0.000 0.770 232 A CB -0.199 18.787 19.000 -0.024 0.000 1.011 232 A HN 0.673 nan 8.150 nan 0.000 0.494 233 S N 1.899 117.590 115.700 -0.016 0.000 2.589 233 S HA 0.393 4.863 4.470 0.000 0.000 0.265 233 S C 1.338 175.926 174.600 -0.020 0.000 1.342 233 S CA -0.130 58.061 58.200 -0.016 0.000 1.005 233 S CB 0.968 64.162 63.200 -0.010 0.000 0.909 233 S HN 1.617 nan 8.310 nan 0.000 0.555 234 A N 0.842 123.650 122.820 -0.020 0.000 1.933 234 A HA -0.096 4.224 4.320 0.000 0.000 0.218 234 A C 2.157 179.733 177.584 -0.013 0.000 1.175 234 A CA 1.577 53.602 52.037 -0.020 0.000 0.628 234 A CB -1.013 17.977 19.000 -0.018 0.000 0.814 234 A HN 0.959 nan 8.150 nan 0.000 0.444 235 E N -0.474 119.721 120.200 -0.009 0.000 2.085 235 E HA -0.249 4.101 4.350 0.000 0.000 0.194 235 E C 2.283 178.881 176.600 -0.004 0.000 0.994 235 E CA 1.540 57.937 56.400 -0.004 0.000 0.801 235 E CB -0.172 29.527 29.700 -0.001 0.000 0.743 235 E HN 0.768 nan 8.360 nan 0.000 0.453 236 Q N -0.024 119.772 119.800 -0.008 0.000 2.119 236 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 236 Q C 2.201 178.196 176.000 -0.009 0.000 0.972 236 Q CA 0.830 56.628 55.803 -0.009 0.000 0.847 236 Q CB 0.044 28.774 28.738 -0.013 0.000 0.903 236 Q HN 0.290 nan 8.270 nan 0.000 0.433 237 I N 0.654 121.216 120.570 -0.013 0.000 2.252 237 I HA -0.205 3.965 4.170 0.000 0.000 0.245 237 I C 2.323 178.437 176.117 -0.006 0.000 1.102 237 I CA 1.296 62.587 61.300 -0.014 0.000 1.385 237 I CB -1.554 36.431 38.000 -0.025 0.000 1.064 237 I HN 0.115 nan 8.210 nan 0.000 0.414 238 A N 0.624 123.441 122.820 -0.006 0.000 1.933 238 A HA -0.203 4.117 4.320 0.000 0.000 0.218 238 A C 1.981 179.573 177.584 0.013 0.000 1.175 238 A CA 1.676 53.712 52.037 -0.003 0.000 0.628 238 A CB -0.582 18.415 19.000 -0.004 0.000 0.814 238 A HN 0.346 nan 8.150 nan 0.000 0.444 239 D N 0.307 120.717 120.400 0.018 0.000 2.133 239 D HA -0.159 4.481 4.640 0.000 0.000 0.195 239 D C 2.195 178.537 176.300 0.070 0.000 0.997 239 D CA 1.727 55.748 54.000 0.035 0.000 0.840 239 D CB -0.378 40.432 40.800 0.016 0.000 0.947 239 D HN 0.452 nan 8.370 nan 0.000 0.452 240 A N 0.494 123.350 122.820 0.060 0.000 1.930 240 A HA -0.094 4.226 4.320 0.000 0.000 0.217 240 A C 2.571 180.230 177.584 0.124 0.000 1.175 240 A CA 1.012 53.114 52.037 0.108 0.000 0.627 240 A CB -0.609 18.427 19.000 0.061 0.000 0.815 240 A HN 0.142 nan 8.150 nan 0.000 0.443 241 V N 0.767 120.711 119.914 0.050 0.000 2.287 241 V HA -0.305 3.816 4.120 0.000 0.000 0.248 241 V C 2.543 178.639 176.094 0.003 0.000 1.053 241 V CA 2.218 64.521 62.300 0.006 0.000 1.027 241 V CB -0.989 30.816 31.823 -0.031 0.000 0.646 241 V HN 0.798 nan 8.190 nan 0.000 0.447 242 I N -1.194 119.393 120.570 0.028 0.000 2.394 242 I HA -0.162 4.008 4.170 0.000 0.000 0.251 242 I C 2.214 178.380 176.117 0.081 0.000 1.136 242 I CA 1.560 62.878 61.300 0.029 0.000 1.425 242 I CB -0.761 37.262 38.000 0.039 0.000 1.079 242 I HN 0.209 nan 8.210 nan 0.000 0.425 243 F N 1.752 121.700 119.950 -0.002 0.000 2.069 243 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 243 F C 1.980 177.785 175.800 0.009 0.000 1.113 243 F CA 1.938 59.942 58.000 0.007 0.000 1.214 243 F CB -0.617 38.385 39.000 0.004 0.000 0.978 243 F HN 0.065 nan 8.300 nan 0.000 0.474 244 L N 0.202 121.286 121.223 -0.232 0.000 2.131 244 L HA -0.173 4.167 4.340 0.000 0.000 0.210 244 L C 2.475 179.201 176.870 -0.240 0.000 1.092 244 L CA 1.329 55.974 54.840 -0.325 0.000 0.759 244 L CB -0.754 41.238 42.059 -0.110 0.000 0.903 244 L HN 0.319 nan 8.230 nan 0.000 0.435 245 V N -3.704 116.124 119.914 -0.143 0.000 3.129 245 V HA 0.029 4.149 4.120 0.000 0.000 0.259 245 V C 1.494 177.569 176.094 -0.032 0.000 1.116 245 V CA 0.382 62.635 62.300 -0.079 0.000 1.127 245 V CB -0.693 31.081 31.823 -0.082 0.000 0.742 245 V HN 0.414 nan 8.190 nan 0.000 0.474 246 S N 0.924 116.578 115.700 -0.078 0.000 2.608 246 S HA 0.454 4.924 4.470 0.000 0.000 0.261 246 S C 1.486 176.053 174.600 -0.055 0.000 1.314 246 S CA 0.219 58.403 58.200 -0.026 0.000 0.992 246 S CB 0.888 64.086 63.200 -0.003 0.000 0.935 246 S HN 0.677 nan 8.310 nan 0.000 0.564 247 G N 0.268 109.062 108.800 -0.010 0.000 2.509 247 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 247 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 247 G C 1.341 176.235 174.900 -0.011 0.000 1.124 247 G CA 0.674 45.770 45.100 -0.007 0.000 0.776 247 G HN 1.096 nan 8.290 nan 0.000 0.547 248 S N -0.615 115.076 115.700 -0.014 0.000 2.631 248 S HA 0.531 5.001 4.470 0.000 0.000 0.217 248 S C 1.373 175.935 174.600 -0.064 0.000 0.958 248 S CA 0.630 58.852 58.200 0.037 0.000 0.920 248 S CB 0.320 63.619 63.200 0.164 0.000 0.776 248 S HN 0.515 nan 8.310 nan 0.000 0.517 249 A N 0.487 123.158 122.820 -0.249 0.000 2.643 249 A HA 0.419 4.739 4.320 0.000 0.000 0.295 249 A C 1.533 179.043 177.584 -0.124 0.000 1.065 249 A CA -0.462 51.376 52.037 -0.332 0.000 0.986 249 A CB 0.063 18.597 19.000 -0.777 0.000 1.212 249 A HN 0.342 nan 8.150 nan 0.000 0.516 250 Q N -1.195 118.590 119.800 -0.026 0.000 2.291 250 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 250 Q C 0.794 176.844 176.000 0.084 0.000 0.976 250 Q CA 1.407 57.225 55.803 0.025 0.000 0.875 250 Q CB -0.150 28.618 28.738 0.050 0.000 0.927 250 Q HN 0.871 nan 8.270 nan 0.000 0.450 251 Y N -0.123 120.161 120.300 -0.026 0.000 2.458 251 Y HA 0.240 4.790 4.550 0.000 0.000 0.256 251 Y C 0.393 176.288 175.900 -0.009 0.000 1.159 251 Y CA -0.312 57.783 58.100 -0.009 0.000 1.261 251 Y CB 0.650 39.113 38.460 0.005 0.000 1.119 251 Y HN -0.112 nan 8.280 nan 0.000 0.524 252 I N 1.105 121.689 120.570 0.022 0.000 2.337 252 I HA 0.220 4.390 4.170 0.000 0.000 0.291 252 I C 0.152 176.227 176.117 -0.070 0.000 1.046 252 I CA 0.088 61.380 61.300 -0.014 0.000 1.324 252 I CB 1.022 39.016 38.000 -0.011 0.000 1.409 252 I HN -0.052 nan 8.210 nan 0.000 0.494 253 T N 3.508 118.015 114.554 -0.078 0.000 2.932 253 T HA 0.529 4.879 4.350 0.000 0.000 0.318 253 T C 0.408 175.079 174.700 -0.048 0.000 1.265 253 T CA 0.290 62.349 62.100 -0.069 0.000 1.036 253 T CB 1.516 70.334 68.868 -0.084 0.000 1.209 253 T HN 0.941 nan 8.240 nan 0.000 0.484 254 G N 2.219 110.999 108.800 -0.034 0.000 2.153 254 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 254 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 254 G C 0.111 175.004 174.900 -0.011 0.000 0.994 254 G CA 0.487 45.574 45.100 -0.022 0.000 0.698 254 G HN 0.948 nan 8.290 nan 0.000 0.521 255 S N -0.308 115.388 115.700 -0.007 0.000 2.480 255 S HA 0.692 5.162 4.470 0.000 0.000 0.286 255 S C 0.220 174.825 174.600 0.008 0.000 1.180 255 S CA -0.404 57.802 58.200 0.011 0.000 1.075 255 S CB 1.378 64.600 63.200 0.036 0.000 0.996 255 S HN 0.359 nan 8.310 nan 0.000 0.487 256 I N 3.852 124.426 120.570 0.006 0.000 2.359 256 I HA 0.350 4.520 4.170 0.000 0.000 0.284 256 I C -0.529 175.594 176.117 0.011 0.000 1.018 256 I CA -0.299 61.000 61.300 -0.001 0.000 1.173 256 I CB 0.829 38.816 38.000 -0.022 0.000 1.326 256 I HN 0.472 nan 8.210 nan 0.000 0.462 257 I N 6.753 127.338 120.570 0.025 0.000 2.396 257 I HA 0.166 4.337 4.170 0.000 0.000 0.289 257 I C 0.390 176.512 176.117 0.009 0.000 1.056 257 I CA -0.504 60.815 61.300 0.031 0.000 1.365 257 I CB 0.317 38.356 38.000 0.065 0.000 1.407 257 I HN 0.446 nan 8.210 nan 0.000 0.509 258 K N 5.470 125.870 120.400 0.001 0.000 2.368 258 K HA 0.322 4.642 4.320 0.000 0.000 0.282 258 K C -0.612 175.983 176.600 -0.009 0.000 1.035 258 K CA -0.254 56.029 56.287 -0.007 0.000 0.973 258 K CB 1.270 33.766 32.500 -0.007 0.000 0.957 258 K HN 0.373 nan 8.250 nan 0.000 0.474 259 V N 4.185 124.091 119.914 -0.013 0.000 2.313 259 V HA 0.050 4.170 4.120 0.000 0.000 0.262 259 V C -0.238 175.846 176.094 -0.017 0.000 1.011 259 V CA -0.451 61.840 62.300 -0.016 0.000 0.858 259 V CB 0.398 32.212 31.823 -0.016 0.000 1.104 259 V HN 0.915 nan 8.190 nan 0.000 0.456 260 D N 1.506 121.899 120.400 -0.012 0.000 2.538 260 D HA 0.130 4.770 4.640 0.000 0.000 0.241 260 D C 1.327 177.627 176.300 -0.001 0.000 1.297 260 D CA 0.428 54.424 54.000 -0.007 0.000 0.804 260 D CB 0.650 41.448 40.800 -0.003 0.000 1.122 260 D HN 0.609 nan 8.370 nan 0.000 0.519 261 G N 0.692 109.489 108.800 -0.005 0.000 2.296 261 G HA2 -0.080 3.880 3.960 0.000 0.000 0.282 261 G HA3 -0.080 3.880 3.960 0.000 0.000 0.282 261 G C 1.274 176.172 174.900 -0.003 0.000 1.014 261 G CA 0.917 46.015 45.100 -0.005 0.000 0.812 261 G HN 1.466 nan 8.290 nan 0.000 0.508 262 G N -1.899 106.899 108.800 -0.003 0.000 2.175 262 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 262 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 262 G C 1.181 176.081 174.900 -0.000 0.000 0.982 262 G CA 1.030 46.127 45.100 -0.004 0.000 0.641 262 G HN 1.580 nan 8.290 nan 0.000 0.527 263 L N 2.254 123.482 121.223 0.009 0.000 2.042 263 L HA -0.016 4.324 4.340 0.000 0.000 0.210 263 L C 2.946 179.831 176.870 0.025 0.000 1.076 263 L CA 3.452 58.306 54.840 0.023 0.000 0.749 263 L CB -0.630 41.458 42.059 0.047 0.000 0.893 263 L HN 0.814 nan 8.230 nan 0.000 0.432 264 S N -1.249 114.465 115.700 0.024 0.000 2.442 264 S HA -0.144 4.327 4.470 0.000 0.000 0.236 264 S C 1.833 176.448 174.600 0.025 0.000 1.007 264 S CA 1.312 59.529 58.200 0.028 0.000 0.965 264 S CB -0.880 62.333 63.200 0.021 0.000 0.773 264 S HN 0.545 nan 8.310 nan 0.000 0.504 265 L N 1.358 122.589 121.223 0.013 0.000 2.554 265 L HA 0.235 4.575 4.340 0.000 0.000 0.226 265 L C 0.037 176.904 176.870 -0.004 0.000 1.137 265 L CA -0.136 54.711 54.840 0.011 0.000 0.863 265 L CB -0.173 41.889 42.059 0.004 0.000 0.985 265 L HN 0.172 nan 8.230 nan 0.000 0.451 266 V N 0.750 120.649 119.914 -0.026 0.000 2.432 266 V HA 0.049 4.169 4.120 0.000 0.000 0.271 266 V C 0.232 176.286 176.094 -0.067 0.000 1.046 266 V CA -0.811 61.428 62.300 -0.102 0.000 0.945 266 V CB 0.218 31.977 31.823 -0.107 0.000 0.992 266 V HN 0.365 nan 8.190 nan 0.000 0.471 267 H N 3.658 122.734 119.070 0.011 0.000 2.671 267 H HA 0.656 5.212 4.556 0.001 0.000 0.372 267 H C 0.537 175.868 175.328 0.005 0.000 1.227 267 H CA 0.010 56.064 56.048 0.011 0.000 1.426 267 H CB 0.252 30.019 29.762 0.008 0.000 1.480 267 H HN 0.776 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.973 122.820 0.256 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.139 52.037 0.169 0.000 0.836 268 A CB 0.000 19.063 19.000 0.106 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486