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 3bmo_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKXXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF 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 56.367 56.400 -0.054 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 1.830 124.579 122.820 -0.119 0.000 2.425 3 A HA 0.569 4.889 4.320 -0.000 0.000 0.249 3 A C -2.051 175.404 177.584 -0.215 0.000 1.084 3 A CA -0.573 51.349 52.037 -0.192 0.000 0.781 3 A CB -0.496 18.379 19.000 -0.208 0.000 1.019 3 A HN 0.399 nan 8.150 nan 0.000 0.490 4 P HA 0.429 nan 4.420 nan 0.000 0.274 4 P C -0.579 176.630 177.300 -0.153 0.000 1.256 4 P CA -0.060 62.885 63.100 -0.258 0.000 0.795 4 P CB 1.018 32.459 31.700 -0.431 0.000 1.038 5 A N 0.027 122.865 122.820 0.030 0.000 2.386 5 A HA 0.755 5.075 4.320 -0.000 0.000 0.311 5 A C -1.015 176.687 177.584 0.196 0.000 1.068 5 A CA -0.625 51.445 52.037 0.055 0.000 0.743 5 A CB 1.472 20.476 19.000 0.007 0.000 1.258 5 A HN 0.606 nan 8.150 nan 0.000 0.429 6 A N 0.992 123.896 122.820 0.141 0.000 2.435 6 A HA 0.727 5.047 4.320 -0.000 0.000 0.304 6 A C -1.055 176.577 177.584 0.081 0.000 1.064 6 A CA -0.486 51.582 52.037 0.052 0.000 0.727 6 A CB 1.467 20.368 19.000 -0.165 0.000 1.284 6 A HN 1.205 nan 8.150 nan 0.000 0.415 7 V N 1.977 121.934 119.914 0.071 0.000 2.398 7 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 7 V C -0.482 175.631 176.094 0.032 0.000 1.026 7 V CA -0.359 61.991 62.300 0.084 0.000 0.868 7 V CB 1.475 33.356 31.823 0.096 0.000 0.982 7 V HN 0.644 nan 8.190 nan 0.000 0.443 8 V N 4.145 124.095 119.914 0.060 0.000 2.444 8 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 8 V C 0.366 176.525 176.094 0.109 0.000 1.022 8 V CA -0.611 61.716 62.300 0.044 0.000 0.850 8 V CB 2.049 33.892 31.823 0.034 0.000 0.992 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.771 115.373 114.554 0.081 0.000 2.910 9 T HA 0.529 4.879 4.350 -0.000 0.000 0.293 9 T C 1.012 175.869 174.700 0.263 0.000 1.015 9 T CA 0.369 62.574 62.100 0.174 0.000 1.094 9 T CB 1.318 70.153 68.868 -0.055 0.000 0.968 9 T HN 1.996 nan 8.240 nan 0.000 0.521 10 G N 1.147 110.237 108.800 0.484 0.000 2.338 10 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.296 10 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.296 10 G C 0.657 175.640 174.900 0.138 0.000 1.040 10 G CA 0.002 45.243 45.100 0.236 0.000 1.004 10 G HN 1.545 nan 8.290 nan 0.000 0.509 11 A N -0.963 121.936 122.820 0.132 0.000 2.275 11 A HA 0.708 5.028 4.320 -0.000 0.000 0.212 11 A C 2.344 179.960 177.584 0.054 0.000 1.201 11 A CA 1.287 53.375 52.037 0.085 0.000 0.843 11 A CB -0.063 18.993 19.000 0.094 0.000 0.873 11 A HN 1.724 nan 8.150 nan 0.000 0.492 12 A N -0.141 122.710 122.820 0.052 0.000 2.014 12 A HA 0.169 4.488 4.320 -0.000 0.000 0.218 12 A C 1.060 178.645 177.584 0.002 0.000 1.163 12 A CA 0.925 52.969 52.037 0.012 0.000 0.652 12 A CB 0.076 19.073 19.000 -0.005 0.000 0.808 12 A HN 0.428 nan 8.150 nan 0.000 0.449 13 K N -2.302 118.107 120.400 0.015 0.000 2.480 13 K HA 0.596 4.915 4.320 -0.000 0.000 0.258 13 K C -0.057 176.548 176.600 0.007 0.000 0.990 13 K CA -1.012 55.279 56.287 0.007 0.000 0.857 13 K CB 2.085 34.591 32.500 0.010 0.000 1.384 13 K HN 0.256 nan 8.250 nan 0.000 0.446 14 R N -0.383 120.116 120.500 -0.001 0.000 3.910 14 R HA -0.308 4.032 4.340 -0.000 0.000 0.415 14 R C 1.479 177.774 176.300 -0.008 0.000 0.241 14 R CA 1.519 57.614 56.100 -0.008 0.000 1.327 14 R CB -1.523 28.772 30.300 -0.009 0.000 1.012 14 R HN 0.628 nan 8.270 nan 0.000 0.557 15 I N 0.405 120.967 120.570 -0.014 0.000 2.252 15 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 15 I C 2.498 178.613 176.117 -0.004 0.000 1.102 15 I CA 1.796 63.086 61.300 -0.015 0.000 1.385 15 I CB -0.587 37.396 38.000 -0.028 0.000 1.064 15 I HN 0.760 nan 8.210 nan 0.000 0.414 16 G N 0.535 109.340 108.800 0.008 0.000 2.422 16 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 16 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 16 G C 1.781 176.691 174.900 0.018 0.000 1.146 16 G CA 0.625 45.737 45.100 0.020 0.000 0.769 16 G HN 0.274 nan 8.290 nan 0.000 0.547 17 R N 0.497 121.005 120.500 0.014 0.000 2.073 17 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 17 R C 2.872 179.173 176.300 0.002 0.000 1.134 17 R CA 1.475 57.579 56.100 0.007 0.000 0.952 17 R CB -0.398 29.902 30.300 -0.000 0.000 0.850 17 R HN 0.278 nan 8.270 nan 0.000 0.433 18 A N 1.006 123.826 122.820 -0.000 0.000 1.933 18 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 18 A C 2.145 179.730 177.584 0.001 0.000 1.175 18 A CA 1.407 53.444 52.037 -0.000 0.000 0.628 18 A CB -0.482 18.516 19.000 -0.004 0.000 0.814 18 A HN 0.372 nan 8.150 nan 0.000 0.444 19 I N -0.354 120.213 120.570 -0.005 0.000 2.179 19 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 19 I C 2.990 179.098 176.117 -0.015 0.000 1.088 19 I CA 1.077 62.368 61.300 -0.016 0.000 1.357 19 I CB -0.350 37.636 38.000 -0.024 0.000 1.051 19 I HN 0.359 nan 8.210 nan 0.000 0.409 20 A N 0.362 123.181 122.820 -0.001 0.000 1.902 20 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 20 A C 2.436 180.043 177.584 0.038 0.000 1.181 20 A CA 1.758 53.803 52.037 0.013 0.000 0.623 20 A CB -0.976 18.037 19.000 0.021 0.000 0.818 20 A HN 0.241 nan 8.150 nan 0.000 0.443 21 V N 0.365 120.295 119.914 0.027 0.000 2.295 21 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 21 V C 2.512 178.654 176.094 0.080 0.000 1.049 21 V CA 2.345 64.671 62.300 0.043 0.000 1.024 21 V CB -0.632 31.202 31.823 0.019 0.000 0.648 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 K N -0.347 120.081 120.400 0.048 0.000 2.057 22 K HA -0.088 4.231 4.320 -0.000 0.000 0.206 22 K C 2.150 178.786 176.600 0.061 0.000 1.050 22 K CA 1.255 57.571 56.287 0.048 0.000 0.935 22 K CB -0.371 32.145 32.500 0.026 0.000 0.715 22 K HN 0.363 nan 8.250 nan 0.000 0.439 23 L N 0.346 121.584 121.223 0.026 0.000 2.042 23 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 23 L C 2.772 179.745 176.870 0.171 0.000 1.076 23 L CA 1.294 56.139 54.840 0.008 0.000 0.749 23 L CB -0.617 41.325 42.059 -0.196 0.000 0.893 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 H N 0.346 119.450 119.070 0.056 0.000 2.353 24 H HA -0.172 4.383 4.556 -0.000 0.000 0.300 24 H C 2.161 177.520 175.328 0.052 0.000 1.090 24 H CA 1.835 57.917 56.048 0.056 0.000 1.327 24 H CB 0.221 29.997 29.762 0.023 0.000 1.383 24 H HN 0.446 nan 8.280 nan 0.000 0.508 25 Q N -0.492 119.383 119.800 0.124 0.000 2.226 25 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 25 Q C 1.984 177.996 176.000 0.019 0.000 0.975 25 Q CA 1.748 57.587 55.803 0.060 0.000 0.866 25 Q CB 0.163 28.947 28.738 0.077 0.000 0.915 25 Q HN 0.389 nan 8.270 nan 0.000 0.440 26 T N -1.315 113.275 114.554 0.060 0.000 3.055 26 T HA 0.070 4.420 4.350 -0.000 0.000 0.265 26 T C 1.125 175.827 174.700 0.003 0.000 1.111 26 T CA 0.966 63.111 62.100 0.074 0.000 1.118 26 T CB 0.256 69.230 68.868 0.178 0.000 0.909 26 T HN 0.593 nan 8.240 nan 0.000 0.501 27 G N -0.084 108.681 108.800 -0.057 0.000 2.205 27 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.180 27 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.180 27 G C -0.135 174.614 174.900 -0.252 0.000 1.004 27 G CA -0.785 44.202 45.100 -0.190 0.000 0.670 27 G HN 0.457 nan 8.290 nan 0.000 0.496 28 Y N 1.268 121.459 120.300 -0.182 0.000 2.336 28 Y HA 0.610 5.160 4.550 0.000 0.000 0.331 28 Y C 1.474 177.231 175.900 -0.237 0.000 1.211 28 Y CA -0.127 57.867 58.100 -0.177 0.000 1.346 28 Y CB 0.566 38.964 38.460 -0.103 0.000 1.271 28 Y HN 0.095 nan 8.280 nan 0.000 0.538 29 R N 1.121 121.504 120.500 -0.195 0.000 2.459 29 R HA 0.622 4.962 4.340 -0.000 0.000 0.281 29 R C -1.315 174.801 176.300 -0.307 0.000 1.050 29 R CA -0.675 55.144 56.100 -0.469 0.000 1.055 29 R CB 0.977 30.529 30.300 -1.246 0.000 1.045 29 R HN 0.365 nan 8.270 nan 0.000 0.495 30 V N 2.446 122.292 119.914 -0.113 0.000 2.709 30 V HA 0.283 4.402 4.120 -0.000 0.000 0.308 30 V C -0.468 175.817 176.094 0.319 0.000 1.062 30 V CA -0.965 61.408 62.300 0.121 0.000 0.901 30 V CB 2.213 34.107 31.823 0.118 0.000 1.003 30 V HN 0.431 nan 8.190 nan 0.000 0.425 31 V N 5.443 125.540 119.914 0.305 0.000 2.364 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 31 V C 0.007 176.217 176.094 0.194 0.000 1.036 31 V CA -0.209 62.250 62.300 0.265 0.000 0.880 31 V CB 1.278 33.237 31.823 0.226 0.000 0.991 31 V HN 0.681 nan 8.190 nan 0.000 0.460 32 I N 5.902 126.583 120.570 0.186 0.000 2.269 32 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 32 I C 0.577 176.832 176.117 0.230 0.000 1.106 32 I CA -0.144 61.259 61.300 0.172 0.000 1.248 32 I CB 0.046 38.120 38.000 0.124 0.000 1.444 32 I HN 0.661 nan 8.210 nan 0.000 0.497 33 H N 8.077 127.232 119.070 0.142 0.000 2.582 33 H HA 0.278 4.834 4.556 -0.000 0.000 0.345 33 H C -1.456 173.985 175.328 0.188 0.000 1.104 33 H CA -0.052 56.062 56.048 0.110 0.000 1.390 33 H CB 1.092 30.877 29.762 0.039 0.000 1.461 33 H HN 0.548 nan 8.280 nan 0.000 0.551 34 Y N 1.995 121.743 120.300 -0.920 0.000 2.625 34 Y HA 0.269 4.819 4.550 -0.000 0.000 0.338 34 Y C 0.060 175.665 175.900 -0.492 0.000 1.123 34 Y CA -0.977 56.774 58.100 -0.583 0.000 1.046 34 Y CB 1.028 39.362 38.460 -0.211 0.000 1.299 34 Y HN 0.716 nan 8.280 nan 0.000 0.464 35 H N 0.673 119.614 119.070 -0.215 0.000 2.302 35 H HA 0.319 4.875 4.556 0.000 0.000 0.252 35 H C -0.084 175.290 175.328 0.077 0.000 1.017 35 H CA 0.598 56.589 56.048 -0.095 0.000 1.404 35 H CB 0.604 30.380 29.762 0.024 0.000 1.394 35 H HN 0.858 nan 8.280 nan 0.000 0.560 36 N N -0.077 118.540 118.700 -0.139 0.000 2.356 36 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 36 N C -0.065 175.456 175.510 0.018 0.000 1.075 36 N CA 0.063 53.023 53.050 -0.150 0.000 0.889 36 N CB 0.705 39.072 38.487 -0.200 0.000 0.999 36 N HN -0.020 nan 8.380 nan 0.000 0.464 37 S N 0.702 116.455 115.700 0.088 0.000 3.266 37 S HA 0.313 4.783 4.470 -0.000 0.000 0.209 37 S C 1.216 175.689 174.600 -0.213 0.000 1.409 37 S CA -0.455 57.732 58.200 -0.022 0.000 1.179 37 S CB 0.384 63.582 63.200 -0.004 0.000 1.218 37 S HN 0.347 nan 8.310 nan 0.000 0.514 38 A N 1.525 124.184 122.820 -0.268 0.000 1.902 38 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 38 A C 2.071 179.395 177.584 -0.433 0.000 1.181 38 A CA 1.473 53.116 52.037 -0.657 0.000 0.623 38 A CB -0.429 18.412 19.000 -0.265 0.000 0.818 38 A HN 0.495 nan 8.150 nan 0.000 0.443 39 E N -0.143 119.922 120.200 -0.225 0.000 2.049 39 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 39 E C 2.231 178.737 176.600 -0.157 0.000 1.007 39 E CA 1.767 58.074 56.400 -0.154 0.000 0.809 39 E CB -0.427 29.215 29.700 -0.096 0.000 0.749 39 E HN 0.549 nan 8.360 nan 0.000 0.450 40 A N 0.419 123.151 122.820 -0.148 0.000 1.930 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 40 A C 2.352 179.854 177.584 -0.137 0.000 1.175 40 A CA 1.891 53.860 52.037 -0.113 0.000 0.627 40 A CB -0.883 18.070 19.000 -0.078 0.000 0.815 40 A HN 0.330 nan 8.150 nan 0.000 0.443 41 A N -0.413 122.269 122.820 -0.229 0.000 1.883 41 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 41 A C 2.226 179.701 177.584 -0.181 0.000 1.186 41 A CA 2.010 53.906 52.037 -0.235 0.000 0.624 41 A CB -1.035 17.658 19.000 -0.512 0.000 0.822 41 A HN 0.438 nan 8.150 nan 0.000 0.444 42 V N -0.536 119.245 119.914 -0.223 0.000 2.427 42 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 42 V C 2.766 178.805 176.094 -0.090 0.000 1.051 42 V CA 2.191 64.410 62.300 -0.135 0.000 1.048 42 V CB -0.749 30.993 31.823 -0.135 0.000 0.666 42 V HN 0.653 nan 8.190 nan 0.000 0.456 43 S N -0.096 115.548 115.700 -0.093 0.000 2.368 43 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 43 S C 1.945 176.508 174.600 -0.060 0.000 1.030 43 S CA 1.953 60.113 58.200 -0.067 0.000 0.999 43 S CB -0.322 62.841 63.200 -0.063 0.000 0.844 43 S HN 0.443 nan 8.310 nan 0.000 0.459 44 L N 1.880 123.064 121.223 -0.065 0.000 2.017 44 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 44 L C 2.484 179.311 176.870 -0.071 0.000 1.073 44 L CA 2.218 57.021 54.840 -0.062 0.000 0.745 44 L CB -1.299 40.729 42.059 -0.051 0.000 0.894 44 L HN 0.301 nan 8.230 nan 0.000 0.432 45 A N -0.763 122.024 122.820 -0.055 0.000 1.908 45 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 45 A C 2.013 179.570 177.584 -0.044 0.000 1.181 45 A CA 1.960 53.974 52.037 -0.040 0.000 0.627 45 A CB -0.935 18.062 19.000 -0.004 0.000 0.818 45 A HN 0.550 nan 8.150 nan 0.000 0.445 46 D N -0.694 119.681 120.400 -0.040 0.000 2.104 46 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 46 D C 1.931 178.208 176.300 -0.039 0.000 0.994 46 D CA 1.566 55.547 54.000 -0.031 0.000 0.830 46 D CB -0.376 40.406 40.800 -0.030 0.000 0.959 46 D HN 0.759 nan 8.370 nan 0.000 0.452 47 E N 0.316 120.484 120.200 -0.054 0.000 2.051 47 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 47 E C 2.257 178.803 176.600 -0.089 0.000 0.991 47 E CA 0.701 57.066 56.400 -0.058 0.000 0.799 47 E CB -0.111 29.554 29.700 -0.058 0.000 0.748 47 E HN 0.233 nan 8.360 nan 0.000 0.449 48 L N 0.798 121.917 121.223 -0.173 0.000 2.056 48 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 48 L C 2.340 179.110 176.870 -0.165 0.000 1.078 48 L CA 0.774 55.384 54.840 -0.383 0.000 0.749 48 L CB -0.550 41.103 42.059 -0.677 0.000 0.901 48 L HN 0.183 nan 8.230 nan 0.000 0.433 49 N N 0.405 119.069 118.700 -0.058 0.000 2.244 49 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 49 N C 1.766 177.298 175.510 0.037 0.000 1.016 49 N CA 1.044 54.112 53.050 0.030 0.000 0.866 49 N CB -0.060 38.447 38.487 0.034 0.000 0.980 49 N HN 0.290 nan 8.380 nan 0.000 0.430 50 K N 0.945 121.353 120.400 0.013 0.000 2.097 50 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 50 K C 1.559 178.182 176.600 0.038 0.000 1.049 50 K CA 0.987 57.285 56.287 0.019 0.000 0.933 50 K CB 0.246 32.748 32.500 0.005 0.000 0.717 50 K HN 0.056 nan 8.250 nan 0.000 0.442 51 E N 0.351 120.586 120.200 0.057 0.000 2.046 51 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 51 E C 0.170 176.837 176.600 0.111 0.000 0.982 51 E CA 1.155 57.614 56.400 0.099 0.000 0.800 51 E CB 0.207 30.007 29.700 0.168 0.000 0.756 51 E HN 0.199 nan 8.360 nan 0.000 0.449 52 R N 0.172 120.763 120.500 0.152 0.000 2.510 52 R HA 0.279 4.619 4.340 -0.000 0.000 0.294 52 R C -0.688 175.680 176.300 0.112 0.000 1.056 52 R CA -0.266 55.899 56.100 0.109 0.000 0.918 52 R CB 2.055 32.399 30.300 0.074 0.000 1.187 52 R HN -0.110 nan 8.270 nan 0.000 0.437 53 S N 1.787 117.532 115.700 0.074 0.000 2.560 53 S HA -0.005 4.464 4.470 -0.000 0.000 0.284 53 S C 0.335 174.994 174.600 0.097 0.000 1.327 53 S CA 0.254 58.499 58.200 0.074 0.000 1.055 53 S CB 0.005 63.237 63.200 0.054 0.000 0.868 53 S HN 0.783 nan 8.310 nan 0.000 0.506 54 N N 1.181 119.950 118.700 0.114 0.000 2.740 54 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 54 N C 0.397 176.055 175.510 0.245 0.000 1.062 54 N CA 1.087 54.235 53.050 0.163 0.000 0.704 54 N CB -1.626 36.941 38.487 0.133 0.000 0.968 54 N HN 0.733 nan 8.380 nan 0.000 0.547 55 T N -4.508 110.176 114.554 0.217 0.000 3.044 55 T HA 0.634 4.984 4.350 -0.000 0.000 0.260 55 T C 0.273 175.099 174.700 0.210 0.000 1.019 55 T CA 0.215 62.412 62.100 0.162 0.000 0.921 55 T CB 0.762 69.732 68.868 0.170 0.000 1.053 55 T HN 0.455 nan 8.240 nan 0.000 0.533 56 A N 1.241 124.236 122.820 0.293 0.000 2.459 56 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 56 A C -0.562 177.180 177.584 0.263 0.000 1.039 56 A CA -0.720 51.479 52.037 0.270 0.000 0.698 56 A CB 1.727 20.772 19.000 0.075 0.000 1.261 56 A HN 0.926 nan 8.150 nan 0.000 0.405 57 V N 0.245 120.330 119.914 0.285 0.000 3.102 57 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 57 V C -0.057 176.126 176.094 0.148 0.000 1.135 57 V CA -0.437 61.952 62.300 0.148 0.000 1.022 57 V CB 1.280 33.123 31.823 0.034 0.000 1.056 57 V HN 1.788 nan 8.190 nan 0.000 0.436 58 V N -0.958 119.036 119.914 0.134 0.000 2.881 58 V HA 0.903 5.023 4.120 -0.000 0.000 0.316 58 V C -0.287 175.935 176.094 0.213 0.000 1.070 58 V CA -0.481 61.946 62.300 0.212 0.000 0.976 58 V CB 1.313 33.277 31.823 0.234 0.000 1.038 58 V HN 1.576 nan 8.190 nan 0.000 0.446 59 C N 3.719 123.151 119.300 0.221 0.000 2.599 59 C HA 0.473 4.933 4.460 -0.000 0.000 0.354 59 C C -0.570 174.275 174.990 -0.243 0.000 1.092 59 C CA -0.262 58.793 59.018 0.063 0.000 1.280 59 C CB 1.059 28.860 27.740 0.102 0.000 1.829 59 C HN 1.112 nan 8.230 nan 0.000 0.454 60 Q N 3.037 122.578 119.800 -0.433 0.000 2.259 60 Q HA 0.727 5.067 4.340 -0.000 0.000 0.249 60 Q C -0.485 175.382 176.000 -0.221 0.000 0.914 60 Q CA 0.262 55.598 55.803 -0.779 0.000 0.904 60 Q CB 1.808 30.214 28.738 -0.554 0.000 1.213 60 Q HN 1.084 nan 8.270 nan 0.000 0.428 61 A N 3.355 126.119 122.820 -0.094 0.000 2.583 61 A HA 0.268 4.588 4.320 -0.000 0.000 0.298 61 A C -1.606 176.061 177.584 0.140 0.000 1.055 61 A CA -0.783 51.308 52.037 0.089 0.000 0.714 61 A CB 1.216 20.283 19.000 0.112 0.000 1.277 61 A HN 0.673 nan 8.150 nan 0.000 0.406 62 D N 1.410 121.810 120.400 0.000 0.000 2.308 62 D HA 0.462 5.101 4.640 -0.000 0.000 0.251 62 D C 0.441 176.644 176.300 -0.161 0.000 1.127 62 D CA -0.073 53.757 54.000 -0.284 0.000 0.876 62 D CB 0.927 41.611 40.800 -0.195 0.000 1.176 62 D HN 0.388 nan 8.370 nan 0.000 0.446 63 L N 2.574 123.686 121.223 -0.185 0.000 2.667 63 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 63 L C 0.732 177.560 176.870 -0.069 0.000 1.138 63 L CA -0.124 54.655 54.840 -0.102 0.000 0.921 63 L CB 0.103 42.106 42.059 -0.092 0.000 1.180 63 L HN 0.294 nan 8.230 nan 0.000 0.487 64 T N 0.969 115.472 114.554 -0.085 0.000 2.934 64 T HA -0.067 4.283 4.350 -0.000 0.000 0.306 64 T C 0.456 175.147 174.700 -0.015 0.000 1.042 64 T CA 0.089 62.170 62.100 -0.031 0.000 1.145 64 T CB 0.310 69.165 68.868 -0.021 0.000 0.982 64 T HN 0.109 nan 8.240 nan 0.000 0.544 65 N N 1.941 120.642 118.700 0.002 0.000 2.458 65 N HA 0.273 5.012 4.740 -0.000 0.000 0.258 65 N C -0.250 175.265 175.510 0.008 0.000 1.219 65 N CA 0.272 53.326 53.050 0.007 0.000 0.902 65 N CB 0.322 38.814 38.487 0.009 0.000 1.076 65 N HN 0.815 nan 8.380 nan 0.000 0.455 66 S N 1.201 116.906 115.700 0.009 0.000 2.655 66 S HA 0.198 4.667 4.470 -0.000 0.000 0.266 66 S C 0.575 175.182 174.600 0.012 0.000 1.149 66 S CA -0.370 57.836 58.200 0.010 0.000 0.818 66 S CB -0.165 63.040 63.200 0.008 0.000 1.130 66 S HN 0.678 nan 8.310 nan 0.000 0.476 67 N N -0.202 118.504 118.700 0.011 0.000 2.289 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 67 N C 1.460 176.976 175.510 0.010 0.000 1.016 67 N CA 1.382 54.439 53.050 0.011 0.000 0.872 67 N CB -0.467 38.025 38.487 0.009 0.000 0.973 67 N HN 0.807 nan 8.380 nan 0.000 0.433 68 V N -2.758 117.161 119.914 0.008 0.000 3.647 68 V HA 0.233 4.353 4.120 -0.000 0.000 0.279 68 V C 1.825 177.921 176.094 0.002 0.000 1.314 68 V CA -0.184 62.120 62.300 0.005 0.000 1.125 68 V CB -0.366 31.461 31.823 0.006 0.000 0.907 68 V HN 0.174 nan 8.190 nan 0.000 0.434 69 L N 1.610 122.836 121.223 0.004 0.000 2.042 69 L HA 0.091 4.431 4.340 -0.000 0.000 0.210 69 L C -0.027 176.843 176.870 -0.001 0.000 1.076 69 L CA 2.473 57.312 54.840 -0.001 0.000 0.749 69 L CB -1.566 40.496 42.059 0.005 0.000 0.893 69 L HN 0.266 nan 8.230 nan 0.000 0.432 70 P HA -0.193 nan 4.420 nan 0.000 0.215 70 P C 1.604 178.897 177.300 -0.013 0.000 1.157 70 P CA 2.208 65.308 63.100 -0.000 0.000 0.874 70 P CB -0.232 31.474 31.700 0.010 0.000 0.790 71 A N -0.740 122.075 122.820 -0.008 0.000 1.908 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 71 A C 2.365 179.942 177.584 -0.011 0.000 1.181 71 A CA 2.282 54.313 52.037 -0.010 0.000 0.627 71 A CB -1.591 17.406 19.000 -0.006 0.000 0.818 71 A HN 0.135 nan 8.150 nan 0.000 0.445 72 S N -0.928 114.765 115.700 -0.011 0.000 2.368 72 S HA -0.197 4.272 4.470 -0.000 0.000 0.225 72 S C 1.947 176.533 174.600 -0.024 0.000 1.030 72 S CA 1.460 59.651 58.200 -0.014 0.000 0.999 72 S CB -0.676 62.514 63.200 -0.017 0.000 0.844 72 S HN 0.730 nan 8.310 nan 0.000 0.459 73 C N 1.726 121.007 119.300 -0.033 0.000 2.446 73 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 73 C C 2.736 177.714 174.990 -0.020 0.000 1.275 73 C CA 0.208 59.201 59.018 -0.042 0.000 1.727 73 C CB -1.116 26.595 27.740 -0.049 0.000 2.010 73 C HN 0.545 nan 8.230 nan 0.000 0.486 74 E N 0.903 121.091 120.200 -0.020 0.000 2.085 74 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 74 E C 2.016 178.620 176.600 0.007 0.000 0.994 74 E CA 1.595 57.987 56.400 -0.013 0.000 0.801 74 E CB -0.428 29.256 29.700 -0.027 0.000 0.743 74 E HN 0.683 nan 8.360 nan 0.000 0.453 75 E N 1.031 121.234 120.200 0.005 0.000 2.110 75 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 75 E C 2.047 178.668 176.600 0.034 0.000 0.988 75 E CA 0.882 57.292 56.400 0.016 0.000 0.804 75 E CB -0.352 29.354 29.700 0.009 0.000 0.745 75 E HN 0.254 nan 8.360 nan 0.000 0.458 76 I N 0.316 120.903 120.570 0.028 0.000 2.179 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 76 I C 1.983 178.151 176.117 0.085 0.000 1.088 76 I CA 0.720 62.047 61.300 0.044 0.000 1.357 76 I CB -0.313 37.683 38.000 -0.007 0.000 1.051 76 I HN 0.199 nan 8.210 nan 0.000 0.409 77 I N 0.852 121.483 120.570 0.101 0.000 2.226 77 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 77 I C 2.212 178.484 176.117 0.258 0.000 1.100 77 I CA 1.585 62.999 61.300 0.190 0.000 1.374 77 I CB -1.672 36.448 38.000 0.201 0.000 1.057 77 I HN 0.323 nan 8.210 nan 0.000 0.413 78 N N 0.884 119.683 118.700 0.165 0.000 2.166 78 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 78 N C 2.027 177.621 175.510 0.139 0.000 1.019 78 N CA 1.296 54.436 53.050 0.151 0.000 0.856 78 N CB -0.327 38.190 38.487 0.050 0.000 0.993 78 N HN 0.226 nan 8.380 nan 0.000 0.426 79 S N 0.009 115.760 115.700 0.085 0.000 2.383 79 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 79 S C 2.228 176.818 174.600 -0.017 0.000 1.030 79 S CA 0.796 59.012 58.200 0.028 0.000 1.002 79 S CB -0.468 62.751 63.200 0.031 0.000 0.829 79 S HN 0.522 nan 8.310 nan 0.000 0.467 80 C N 0.647 119.977 119.300 0.051 0.000 2.453 80 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 80 C C 2.234 177.193 174.990 -0.052 0.000 1.262 80 C CA 0.417 59.450 59.018 0.024 0.000 1.718 80 C CB -1.630 26.146 27.740 0.061 0.000 2.031 80 C HN 0.583 nan 8.230 nan 0.000 0.480 81 F N 0.917 120.877 119.950 0.017 0.000 2.171 81 F HA -0.059 4.468 4.527 -0.001 0.000 0.300 81 F C 2.643 178.421 175.800 -0.036 0.000 1.090 81 F CA 2.003 60.005 58.000 0.004 0.000 1.293 81 F CB -0.588 38.402 39.000 -0.016 0.000 1.013 81 F HN 0.198 nan 8.300 nan 0.000 0.486 82 R N 0.372 120.928 120.500 0.093 0.000 2.070 82 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 82 R C 2.344 178.571 176.300 -0.121 0.000 1.137 82 R CA 1.482 57.578 56.100 -0.007 0.000 0.945 82 R CB -0.534 29.751 30.300 -0.026 0.000 0.845 82 R HN 0.259 nan 8.270 nan 0.000 0.430 83 A N -0.444 122.182 122.820 -0.323 0.000 1.930 83 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 83 A C 1.279 178.539 177.584 -0.541 0.000 1.175 83 A CA 1.148 52.783 52.037 -0.670 0.000 0.627 83 A CB -0.093 18.078 19.000 -1.381 0.000 0.815 83 A HN 0.421 nan 8.150 nan 0.000 0.443 84 F N -2.566 117.388 119.950 0.008 0.000 2.817 84 F HA 0.407 4.934 4.527 -0.000 0.000 0.333 84 F C 1.667 177.451 175.800 -0.026 0.000 1.085 84 F CA -0.225 57.766 58.000 -0.015 0.000 1.170 84 F CB -0.054 38.926 39.000 -0.034 0.000 1.066 84 F HN 0.333 nan 8.300 nan 0.000 0.564 85 G N 1.680 110.553 108.800 0.121 0.000 2.148 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 85 G C 0.268 175.224 174.900 0.094 0.000 0.981 85 G CA 0.305 45.482 45.100 0.129 0.000 0.670 85 G HN 0.588 nan 8.290 nan 0.000 0.528 86 R N -2.486 117.915 120.500 -0.165 0.000 2.728 86 R HA 0.640 4.980 4.340 -0.000 0.000 0.274 86 R C -1.504 174.317 176.300 -0.799 0.000 1.032 86 R CA -0.459 55.389 56.100 -0.420 0.000 0.866 86 R CB 0.765 30.993 30.300 -0.120 0.000 1.263 86 R HN 0.790 nan 8.270 nan 0.000 0.475 87 C N 1.720 120.519 119.300 -0.835 0.000 2.781 87 C HA 0.389 4.849 4.460 -0.000 0.000 0.348 87 C C -0.358 174.581 174.990 -0.085 0.000 1.051 87 C CA -0.331 58.417 59.018 -0.450 0.000 1.347 87 C CB 0.370 27.765 27.740 -0.575 0.000 1.846 87 C HN 1.021 nan 8.230 nan 0.000 0.473 88 D N 2.081 122.551 120.400 0.117 0.000 2.301 88 D HA 0.200 4.840 4.640 -0.000 0.000 0.206 88 D C 0.116 176.655 176.300 0.398 0.000 0.979 88 D CA 0.791 54.934 54.000 0.239 0.000 0.874 88 D CB 0.537 41.457 40.800 0.200 0.000 0.968 88 D HN 0.380 nan 8.370 nan 0.000 0.510 89 V N 1.224 121.320 119.914 0.305 0.000 2.760 89 V HA 0.399 4.518 4.120 -0.000 0.000 0.309 89 V C -1.444 174.628 176.094 -0.037 0.000 1.077 89 V CA -0.998 61.334 62.300 0.055 0.000 0.910 89 V CB 2.583 34.352 31.823 -0.090 0.000 1.008 89 V HN -0.047 nan 8.190 nan 0.000 0.424 90 L N 6.108 127.138 121.223 -0.321 0.000 2.333 90 L HA 0.784 5.124 4.340 -0.000 0.000 0.280 90 L C -0.836 175.898 176.870 -0.226 0.000 1.004 90 L CA -0.116 54.556 54.840 -0.281 0.000 0.820 90 L CB 1.908 43.661 42.059 -0.509 0.000 1.247 90 L HN 0.425 nan 8.230 nan 0.000 0.416 91 V N 5.127 124.959 119.914 -0.137 0.000 2.334 91 V HA 0.451 4.571 4.120 -0.000 0.000 0.281 91 V C -0.229 175.819 176.094 -0.077 0.000 1.016 91 V CA -0.700 61.534 62.300 -0.109 0.000 0.832 91 V CB 1.226 32.997 31.823 -0.087 0.000 0.999 91 V HN 0.713 nan 8.190 nan 0.000 0.439 92 N N 3.994 122.645 118.700 -0.081 0.000 2.602 92 N HA 0.129 4.869 4.740 -0.000 0.000 0.238 92 N C 0.689 176.180 175.510 -0.031 0.000 1.084 92 N CA 0.102 53.117 53.050 -0.058 0.000 0.952 92 N CB 0.903 39.352 38.487 -0.063 0.000 1.244 92 N HN 0.790 nan 8.380 nan 0.000 0.512 93 N N 1.259 119.953 118.700 -0.009 0.000 2.510 93 N HA 0.072 4.812 4.740 -0.000 0.000 0.186 93 N C 0.253 175.787 175.510 0.041 0.000 1.051 93 N CA -0.161 52.896 53.050 0.012 0.000 0.877 93 N CB 0.280 38.777 38.487 0.016 0.000 1.183 93 N HN 0.367 nan 8.380 nan 0.000 0.443 94 A N 0.216 123.075 122.820 0.065 0.000 2.561 94 A HA 0.395 4.715 4.320 -0.000 0.000 0.234 94 A C 0.029 177.666 177.584 0.087 0.000 1.055 94 A CA 0.491 52.589 52.037 0.102 0.000 0.756 94 A CB -0.110 18.973 19.000 0.138 0.000 0.986 94 A HN 0.295 nan 8.150 nan 0.000 0.505 95 S N 0.548 116.317 115.700 0.116 0.000 2.582 95 S HA 0.562 5.032 4.470 -0.000 0.000 0.287 95 S C -0.569 174.142 174.600 0.184 0.000 1.146 95 S CA 0.056 58.342 58.200 0.143 0.000 0.941 95 S CB 0.739 64.029 63.200 0.151 0.000 1.115 95 S HN 2.026 nan 8.310 nan 0.000 0.458 96 A N 3.460 126.398 122.820 0.195 0.000 2.327 96 A HA 0.837 5.157 4.320 -0.000 0.000 0.283 96 A C -0.863 176.880 177.584 0.264 0.000 1.127 96 A CA -0.351 51.818 52.037 0.221 0.000 0.810 96 A CB 0.257 19.358 19.000 0.169 0.000 1.066 96 A HN 1.283 nan 8.150 nan 0.000 0.492 97 F N 3.577 123.555 119.950 0.046 0.000 2.730 97 F HA 0.589 5.116 4.527 -0.001 0.000 0.335 97 F C -1.431 174.431 175.800 0.103 0.000 1.212 97 F CA -0.611 57.341 58.000 -0.080 0.000 1.016 97 F CB 1.120 40.001 39.000 -0.198 0.000 1.290 97 F HN 0.747 nan 8.300 nan 0.000 0.495 98 Y N 3.934 123.993 120.300 -0.401 0.000 2.662 98 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 98 Y C -3.310 171.976 175.900 -1.023 0.000 1.185 98 Y CA -2.949 54.807 58.100 -0.573 0.000 1.074 98 Y CB 0.471 38.772 38.460 -0.266 0.000 1.330 98 Y HN 0.261 nan 8.280 nan 0.000 0.458 99 P HA 0.261 nan 4.420 nan 0.000 0.275 99 P C -0.466 176.606 177.300 -0.381 0.000 1.228 99 P CA -0.132 62.271 63.100 -1.162 0.000 0.786 99 P CB 1.268 32.481 31.700 -0.812 0.000 0.927 100 T N -1.126 113.249 114.554 -0.298 0.000 3.209 100 T HA 0.408 4.758 4.350 -0.000 0.000 0.366 100 T C -2.775 171.878 174.700 -0.078 0.000 1.293 100 T CA -2.271 59.764 62.100 -0.108 0.000 1.417 100 T CB 0.026 68.857 68.868 -0.061 0.000 1.013 100 T HN 0.108 nan 8.240 nan 0.000 0.572 101 P HA 0.238 nan 4.420 nan 0.000 0.268 101 P C 0.910 178.202 177.300 -0.013 0.000 1.205 101 P CA -0.521 62.560 63.100 -0.031 0.000 0.771 101 P CB 0.903 32.588 31.700 -0.026 0.000 0.858 102 L N 1.697 122.920 121.223 0.000 0.000 2.179 102 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 102 L C 0.969 177.840 176.870 0.002 0.000 1.096 102 L CA 0.796 55.638 54.840 0.003 0.000 0.779 102 L CB -0.261 41.803 42.059 0.009 0.000 0.922 102 L HN 0.247 nan 8.230 nan 0.000 0.443 103 V N -2.648 117.268 119.914 0.003 0.000 2.495 103 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 103 V C -0.513 175.581 176.094 -0.001 0.000 1.031 103 V CA -0.801 61.500 62.300 0.002 0.000 0.871 103 V CB 1.564 33.391 31.823 0.006 0.000 0.988 103 V HN 0.166 nan 8.190 nan 0.000 0.432 114 K N 1.621 121.985 120.400 -0.059 0.000 2.218 114 K HA 0.493 4.813 4.320 -0.000 0.000 0.276 114 K C 0.504 177.096 176.600 -0.013 0.000 1.022 114 K CA 0.061 56.326 56.287 -0.037 0.000 0.946 114 K CB 1.244 33.714 32.500 -0.050 0.000 1.000 114 K HN 0.671 nan 8.250 nan 0.000 0.468 115 T N -1.429 113.125 114.554 0.000 0.000 2.856 115 T HA -0.015 4.335 4.350 -0.000 0.000 0.306 115 T C 1.307 176.019 174.700 0.019 0.000 1.062 115 T CA -0.785 61.319 62.100 0.007 0.000 1.083 115 T CB 1.146 70.019 68.868 0.008 0.000 0.984 115 T HN 0.304 nan 8.240 nan 0.000 0.542 116 V N 1.067 120.991 119.914 0.016 0.000 2.392 116 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 116 V C 2.598 178.709 176.094 0.027 0.000 1.059 116 V CA 1.972 64.285 62.300 0.023 0.000 1.051 116 V CB -0.813 31.017 31.823 0.012 0.000 0.658 116 V HN 0.914 nan 8.190 nan 0.000 0.455 117 E N -0.386 119.826 120.200 0.020 0.000 2.204 117 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 117 E C 2.217 178.835 176.600 0.031 0.000 0.989 117 E CA 1.628 58.040 56.400 0.020 0.000 0.824 117 E CB -0.416 29.292 29.700 0.013 0.000 0.756 117 E HN 0.643 nan 8.360 nan 0.000 0.477 118 T N 1.522 116.098 114.554 0.038 0.000 2.821 118 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 118 T C 1.900 176.655 174.700 0.091 0.000 1.046 118 T CA 1.057 63.190 62.100 0.054 0.000 1.139 118 T CB -0.058 68.838 68.868 0.045 0.000 0.871 118 T HN 0.228 nan 8.240 nan 0.000 0.454 119 Q N 0.324 120.189 119.800 0.108 0.000 2.084 119 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 119 Q C 2.563 178.609 176.000 0.077 0.000 0.978 119 Q CA 1.075 56.980 55.803 0.171 0.000 0.844 119 Q CB -0.408 28.438 28.738 0.180 0.000 0.898 119 Q HN 0.340 nan 8.270 nan 0.000 0.426 120 V N 1.184 121.124 119.914 0.043 0.000 2.287 120 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 120 V C 2.314 178.419 176.094 0.018 0.000 1.053 120 V CA 1.951 64.260 62.300 0.016 0.000 1.027 120 V CB -1.057 30.771 31.823 0.008 0.000 0.646 120 V HN 0.420 nan 8.190 nan 0.000 0.447 121 A N -0.485 122.353 122.820 0.031 0.000 1.902 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 121 A C 2.188 179.792 177.584 0.034 0.000 1.181 121 A CA 2.013 54.066 52.037 0.027 0.000 0.623 121 A CB -0.439 18.579 19.000 0.029 0.000 0.818 121 A HN 0.653 nan 8.150 nan 0.000 0.443 122 E N -0.361 119.877 120.200 0.064 0.000 2.028 122 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 122 E C 2.045 178.671 176.600 0.043 0.000 0.984 122 E CA 1.131 57.581 56.400 0.082 0.000 0.800 122 E CB -0.253 29.560 29.700 0.189 0.000 0.758 122 E HN 0.594 nan 8.360 nan 0.000 0.448 123 L N 0.782 122.001 121.223 -0.006 0.000 2.044 123 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 123 L C 2.362 179.225 176.870 -0.012 0.000 1.075 123 L CA 0.517 55.330 54.840 -0.045 0.000 0.747 123 L CB -0.205 41.773 42.059 -0.134 0.000 0.903 123 L HN 0.186 nan 8.230 nan 0.000 0.435 124 I N -0.116 120.444 120.570 -0.016 0.000 2.500 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.252 124 I C 2.613 178.725 176.117 -0.009 0.000 1.142 124 I CA 1.329 62.617 61.300 -0.021 0.000 1.451 124 I CB -1.931 36.054 38.000 -0.025 0.000 1.093 124 I HN 0.204 nan 8.210 nan 0.000 0.430 125 G N 1.562 110.364 108.800 0.002 0.000 2.453 125 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 125 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 125 G C 1.755 176.660 174.900 0.007 0.000 1.201 125 G CA 1.971 47.075 45.100 0.007 0.000 0.784 125 G HN 0.457 nan 8.290 nan 0.000 0.545 126 T N -0.805 113.758 114.554 0.015 0.000 2.777 126 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 126 T C 2.046 176.758 174.700 0.020 0.000 1.040 126 T CA 1.450 63.563 62.100 0.021 0.000 1.141 126 T CB -0.294 68.606 68.868 0.054 0.000 0.868 126 T HN 0.207 nan 8.240 nan 0.000 0.444 127 N N 1.251 119.962 118.700 0.019 0.000 2.446 127 N HA 0.280 5.020 4.740 -0.000 0.000 0.179 127 N C 1.563 177.062 175.510 -0.019 0.000 1.054 127 N CA 1.057 54.106 53.050 -0.002 0.000 0.905 127 N CB 0.250 38.715 38.487 -0.036 0.000 0.973 127 N HN 0.680 nan 8.380 nan 0.000 0.448 128 A N -0.144 122.672 122.820 -0.007 0.000 1.703 128 A HA 0.295 4.615 4.320 -0.000 0.000 0.211 128 A C 1.819 179.428 177.584 0.042 0.000 1.773 128 A CA -0.219 51.818 52.037 0.000 0.000 1.186 128 A CB -0.139 18.844 19.000 -0.027 0.000 1.117 128 A HN -0.003 nan 8.150 nan 0.000 0.501 129 I N 0.916 121.506 120.570 0.035 0.000 2.252 129 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 129 I C 2.899 179.100 176.117 0.140 0.000 1.102 129 I CA 1.208 62.560 61.300 0.087 0.000 1.385 129 I CB -0.245 37.780 38.000 0.042 0.000 1.064 129 I HN 0.365 nan 8.210 nan 0.000 0.414 130 A N 1.396 124.251 122.820 0.058 0.000 1.883 130 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 130 A C 0.066 177.658 177.584 0.015 0.000 1.186 130 A CA 1.730 53.779 52.037 0.019 0.000 0.624 130 A CB -1.955 17.026 19.000 -0.032 0.000 0.822 130 A HN 0.244 nan 8.150 nan 0.000 0.444 131 P HA -0.184 nan 4.420 nan 0.000 0.216 131 P C 1.453 178.781 177.300 0.046 0.000 1.150 131 P CA 1.253 64.359 63.100 0.010 0.000 0.843 131 P CB -0.160 31.547 31.700 0.012 0.000 0.787 132 F N 0.104 120.030 119.950 -0.040 0.000 2.102 132 F HA -0.150 4.377 4.527 0.001 0.000 0.298 132 F C 1.900 177.687 175.800 -0.022 0.000 1.105 132 F CA 1.507 59.489 58.000 -0.030 0.000 1.239 132 F CB -0.983 38.002 39.000 -0.026 0.000 0.991 132 F HN -0.255 nan 8.300 nan 0.000 0.474 133 L N -0.097 121.038 121.223 -0.147 0.000 2.056 133 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 133 L C 2.498 179.252 176.870 -0.193 0.000 1.078 133 L CA 1.065 55.754 54.840 -0.252 0.000 0.749 133 L CB -0.783 41.252 42.059 -0.040 0.000 0.901 133 L HN 0.227 nan 8.230 nan 0.000 0.433 134 L N -0.851 120.306 121.223 -0.109 0.000 2.083 134 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 134 L C 2.624 179.466 176.870 -0.046 0.000 1.083 134 L CA 1.389 56.191 54.840 -0.063 0.000 0.752 134 L CB -0.846 41.176 42.059 -0.061 0.000 0.899 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 T N -0.449 114.039 114.554 -0.109 0.000 2.708 135 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 135 T C 1.958 176.606 174.700 -0.087 0.000 1.037 135 T CA 1.431 63.475 62.100 -0.093 0.000 1.146 135 T CB -0.160 68.641 68.868 -0.113 0.000 0.865 135 T HN 0.213 nan 8.240 nan 0.000 0.435 136 M N 0.950 120.393 119.600 -0.261 0.000 2.065 136 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 136 M C 2.697 178.914 176.300 -0.137 0.000 1.069 136 M CA 1.500 56.637 55.300 -0.272 0.000 1.110 136 M CB -0.481 31.850 32.600 -0.447 0.000 1.328 136 M HN 0.179 nan 8.290 nan 0.000 0.405 137 S N 0.247 115.889 115.700 -0.097 0.000 2.368 137 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 137 S C 1.597 176.213 174.600 0.027 0.000 1.030 137 S CA 1.252 59.428 58.200 -0.041 0.000 0.999 137 S CB -0.528 62.660 63.200 -0.020 0.000 0.844 137 S HN 0.426 nan 8.310 nan 0.000 0.459 138 F N 2.486 122.409 119.950 -0.045 0.000 2.095 138 F HA -0.146 4.381 4.527 0.000 0.000 0.298 138 F C 2.315 178.110 175.800 -0.009 0.000 1.104 138 F CA 1.263 59.275 58.000 0.020 0.000 1.232 138 F CB -0.592 38.407 39.000 -0.002 0.000 0.987 138 F HN 0.182 nan 8.300 nan 0.000 0.475 139 A N -0.195 122.685 122.820 0.100 0.000 1.897 139 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 139 A C 2.109 179.573 177.584 -0.201 0.000 1.181 139 A CA 1.501 53.494 52.037 -0.073 0.000 0.620 139 A CB -0.771 18.168 19.000 -0.101 0.000 0.821 139 A HN 0.592 nan 8.150 nan 0.000 0.443 140 Q N -0.887 118.810 119.800 -0.172 0.000 2.224 140 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 140 Q C 1.824 177.704 176.000 -0.201 0.000 0.970 140 Q CA 0.676 56.370 55.803 -0.181 0.000 0.865 140 Q CB -0.080 28.569 28.738 -0.149 0.000 0.922 140 Q HN 0.389 nan 8.270 nan 0.000 0.445 141 R N 0.224 120.581 120.500 -0.238 0.000 2.276 141 R HA -0.002 4.338 4.340 -0.000 0.000 0.203 141 R C 1.693 177.814 176.300 -0.298 0.000 1.017 141 R CA 0.583 56.458 56.100 -0.375 0.000 1.010 141 R CB 0.256 30.212 30.300 -0.574 0.000 0.900 141 R HN 0.376 nan 8.270 nan 0.000 0.469 142 Q N 0.626 120.305 119.800 -0.201 0.000 2.123 142 Q HA 0.004 4.344 4.340 -0.000 0.000 0.193 142 Q C 1.065 177.020 176.000 -0.074 0.000 0.981 142 Q CA 0.767 56.504 55.803 -0.110 0.000 0.833 142 Q CB -0.400 28.260 28.738 -0.131 0.000 0.914 142 Q HN 0.047 nan 8.270 nan 0.000 0.484 152 S N 1.076 116.786 115.700 0.018 0.000 2.592 152 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 152 S C -0.591 174.031 174.600 0.037 0.000 1.326 152 S CA -0.234 57.983 58.200 0.027 0.000 1.024 152 S CB 0.209 63.433 63.200 0.039 0.000 0.921 152 S HN 0.563 nan 8.310 nan 0.000 0.527 153 N N 3.662 122.391 118.700 0.049 0.000 2.750 153 N HA 0.275 5.015 4.740 -0.000 0.000 0.253 153 N C -1.526 174.044 175.510 0.100 0.000 1.408 153 N CA -0.252 52.834 53.050 0.059 0.000 0.780 153 N CB -0.013 38.499 38.487 0.042 0.000 1.191 153 N HN 0.526 nan 8.380 nan 0.000 0.511 154 L N 1.464 122.762 121.223 0.125 0.000 2.305 154 L HA 0.578 4.917 4.340 -0.000 0.000 0.281 154 L C 0.459 177.427 176.870 0.163 0.000 1.085 154 L CA -0.392 54.577 54.840 0.215 0.000 0.813 154 L CB 1.147 43.361 42.059 0.258 0.000 1.157 154 L HN 0.533 nan 8.230 nan 0.000 0.436 155 S N 3.266 119.037 115.700 0.118 0.000 2.588 155 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 155 S C -1.055 173.404 174.600 -0.236 0.000 1.157 155 S CA -0.904 57.272 58.200 -0.041 0.000 0.824 155 S CB 1.703 64.876 63.200 -0.047 0.000 1.126 155 S HN 0.411 nan 8.310 nan 0.000 0.464 156 I N 1.378 121.792 120.570 -0.260 0.000 2.509 156 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 156 I C -1.167 174.839 176.117 -0.185 0.000 1.020 156 I CA -1.166 59.942 61.300 -0.320 0.000 1.088 156 I CB 2.226 40.016 38.000 -0.351 0.000 1.267 156 I HN 0.513 nan 8.210 nan 0.000 0.430 157 V N 5.046 124.860 119.914 -0.167 0.000 2.407 157 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 157 V C -0.490 175.548 176.094 -0.095 0.000 1.018 157 V CA -0.803 61.431 62.300 -0.110 0.000 0.842 157 V CB 1.590 33.356 31.823 -0.094 0.000 0.996 157 V HN 0.620 nan 8.190 nan 0.000 0.426 158 N N 4.472 123.128 118.700 -0.074 0.000 2.426 158 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 158 N C -0.739 174.742 175.510 -0.047 0.000 1.019 158 N CA -0.575 52.440 53.050 -0.060 0.000 0.941 158 N CB 2.091 40.546 38.487 -0.053 0.000 1.123 158 N HN 0.420 nan 8.380 nan 0.000 0.486 159 L N 2.723 123.921 121.223 -0.040 0.000 2.342 159 L HA 0.211 4.551 4.340 -0.000 0.000 0.285 159 L C 0.697 177.546 176.870 -0.035 0.000 1.095 159 L CA -0.007 54.813 54.840 -0.033 0.000 0.843 159 L CB -0.452 41.593 42.059 -0.024 0.000 1.201 159 L HN 0.553 nan 8.230 nan 0.000 0.445 160 C N 2.523 121.796 119.300 -0.044 0.000 2.123 160 C HA 0.548 5.008 4.460 -0.000 0.000 0.304 160 C C 0.449 175.408 174.990 -0.052 0.000 2.981 160 C CA -0.451 58.531 59.018 -0.061 0.000 1.895 160 C CB 1.561 29.259 27.740 -0.070 0.000 2.561 160 C HN 0.788 nan 8.230 nan 0.000 0.336 161 D N -1.369 118.991 120.400 -0.066 0.000 2.688 161 D HA 0.350 4.990 4.640 -0.000 0.000 0.210 161 D C 0.065 176.332 176.300 -0.054 0.000 1.333 161 D CA -0.121 53.853 54.000 -0.043 0.000 0.920 161 D CB 1.427 42.232 40.800 0.008 0.000 1.554 161 D HN 0.533 nan 8.370 nan 0.000 0.579 162 A N 3.777 126.572 122.820 -0.042 0.000 2.121 162 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 162 A C 1.545 179.121 177.584 -0.014 0.000 1.154 162 A CA 0.866 52.885 52.037 -0.030 0.000 0.679 162 A CB -0.190 18.798 19.000 -0.020 0.000 0.795 162 A HN 0.560 nan 8.150 nan 0.000 0.458 163 M N 0.271 119.869 119.600 -0.004 0.000 2.453 163 M HA 0.051 4.530 4.480 -0.000 0.000 0.239 163 M C 1.752 178.079 176.300 0.045 0.000 1.151 163 M CA 0.357 55.676 55.300 0.032 0.000 0.989 163 M CB -0.598 32.026 32.600 0.040 0.000 1.548 163 M HN 0.384 nan 8.290 nan 0.000 0.479 164 V N -1.498 118.408 119.914 -0.013 0.000 2.568 164 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 164 V C 1.223 177.393 176.094 0.126 0.000 1.072 164 V CA 1.837 64.112 62.300 -0.041 0.000 1.084 164 V CB -0.744 30.828 31.823 -0.419 0.000 0.676 164 V HN 0.272 nan 8.190 nan 0.000 0.469 165 D N -0.136 120.319 120.400 0.092 0.000 2.339 165 D HA 0.129 4.769 4.640 -0.000 0.000 0.217 165 D C 0.753 177.120 176.300 0.112 0.000 1.050 165 D CA 0.436 54.518 54.000 0.137 0.000 0.856 165 D CB 0.351 41.211 40.800 0.100 0.000 0.922 165 D HN 0.648 nan 8.370 nan 0.000 0.518 166 Q N 0.920 120.783 119.800 0.106 0.000 3.230 166 Q HA 0.214 4.554 4.340 -0.000 0.000 0.303 166 Q C -2.486 173.587 176.000 0.122 0.000 0.884 166 Q CA -1.206 54.661 55.803 0.105 0.000 0.859 166 Q CB 2.276 31.071 28.738 0.096 0.000 1.432 166 Q HN 0.072 nan 8.270 nan 0.000 0.403 167 P HA 0.148 nan 4.420 nan 0.000 0.276 167 P C -0.217 177.164 177.300 0.135 0.000 1.252 167 P CA -0.474 62.714 63.100 0.147 0.000 0.802 167 P CB 0.952 32.761 31.700 0.182 0.000 1.035 168 C N 1.692 121.038 119.300 0.078 0.000 2.538 168 C HA 0.062 4.522 4.460 -0.000 0.000 0.408 168 C C 1.274 176.381 174.990 0.195 0.000 1.421 168 C CA -0.191 58.836 59.018 0.016 0.000 1.642 168 C CB -1.580 25.835 27.740 -0.541 0.000 2.553 168 C HN 0.574 nan 8.230 nan 0.000 0.604 169 M N 4.293 124.022 119.600 0.216 0.000 2.284 169 M HA 0.363 4.843 4.480 -0.000 0.000 0.351 169 M C 0.940 177.437 176.300 0.330 0.000 1.443 169 M CA 1.151 56.587 55.300 0.226 0.000 1.031 169 M CB -0.554 32.148 32.600 0.171 0.000 1.893 169 M HN 1.230 nan 8.290 nan 0.000 0.456 170 A N 4.228 127.186 122.820 0.230 0.000 2.945 170 A HA -0.206 4.114 4.320 -0.000 0.000 0.251 170 A C 0.095 177.722 177.584 0.071 0.000 1.355 170 A CA 1.081 53.195 52.037 0.129 0.000 0.905 170 A CB -2.715 16.321 19.000 0.059 0.000 1.104 170 A HN 0.780 nan 8.150 nan 0.000 0.733 171 F N 0.989 120.960 119.950 0.034 0.000 2.963 171 F HA 0.257 4.783 4.527 -0.001 0.000 0.321 171 F C 1.830 177.684 175.800 0.090 0.000 1.234 171 F CA 0.473 58.496 58.000 0.039 0.000 1.296 171 F CB 0.207 39.240 39.000 0.054 0.000 0.981 171 F HN 0.414 nan 8.300 nan 0.000 0.507 172 S N -0.560 115.227 115.700 0.146 0.000 2.359 172 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 172 S C 2.009 176.656 174.600 0.079 0.000 1.035 172 S CA 1.166 59.428 58.200 0.104 0.000 1.018 172 S CB -0.571 62.660 63.200 0.052 0.000 0.876 172 S HN 0.487 nan 8.310 nan 0.000 0.448 173 L N -0.232 121.016 121.223 0.041 0.000 2.046 173 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 173 L C 2.699 179.587 176.870 0.030 0.000 1.077 173 L CA 1.935 56.781 54.840 0.010 0.000 0.747 173 L CB -0.741 41.302 42.059 -0.028 0.000 0.896 173 L HN 0.364 nan 8.230 nan 0.000 0.432 174 Y N 1.223 121.514 120.300 -0.014 0.000 2.128 174 Y HA -0.342 4.208 4.550 0.000 0.000 0.284 174 Y C 2.484 178.453 175.900 0.115 0.000 1.154 174 Y CA 2.137 60.271 58.100 0.056 0.000 1.149 174 Y CB -0.447 38.123 38.460 0.183 0.000 0.976 174 Y HN 0.203 nan 8.280 nan 0.000 0.505 175 N N -0.012 118.705 118.700 0.029 0.000 2.120 175 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 175 N C 1.790 177.321 175.510 0.035 0.000 1.024 175 N CA 2.135 55.191 53.050 0.011 0.000 0.852 175 N CB -0.352 38.254 38.487 0.198 0.000 1.003 175 N HN 0.501 nan 8.380 nan 0.000 0.424 176 M N -0.765 118.843 119.600 0.013 0.000 2.108 176 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 176 M C 2.169 178.453 176.300 -0.027 0.000 1.066 176 M CA 1.775 57.073 55.300 -0.003 0.000 1.107 176 M CB -0.615 31.971 32.600 -0.023 0.000 1.356 176 M HN 0.286 nan 8.290 nan 0.000 0.406 177 G N 0.338 109.081 108.800 -0.095 0.000 2.418 177 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 177 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 177 G C 1.681 176.492 174.900 -0.148 0.000 1.158 177 G CA 0.750 45.782 45.100 -0.114 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.545 178 K N 0.139 120.376 120.400 -0.272 0.000 2.097 178 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 178 K C 2.081 178.581 176.600 -0.166 0.000 1.050 178 K CA 0.685 56.815 56.287 -0.262 0.000 0.938 178 K CB -0.568 31.691 32.500 -0.401 0.000 0.718 178 K HN 0.427 nan 8.250 nan 0.000 0.442 179 H N 0.546 119.540 119.070 -0.127 0.000 2.321 179 H HA -0.048 4.509 4.556 0.001 0.000 0.300 179 H C 1.967 177.255 175.328 -0.067 0.000 1.087 179 H CA 1.545 57.547 56.048 -0.077 0.000 1.319 179 H CB 0.091 29.817 29.762 -0.060 0.000 1.379 179 H HN 0.192 nan 8.280 nan 0.000 0.501 180 A N 1.112 123.962 122.820 0.050 0.000 1.940 180 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 180 A C 2.484 180.059 177.584 -0.015 0.000 1.176 180 A CA 1.400 53.437 52.037 -0.001 0.000 0.631 180 A CB -0.753 18.229 19.000 -0.030 0.000 0.814 180 A HN 0.291 nan 8.150 nan 0.000 0.446 181 L N -0.172 121.030 121.223 -0.035 0.000 2.093 181 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 181 L C 2.393 179.242 176.870 -0.036 0.000 1.085 181 L CA 1.636 56.455 54.840 -0.036 0.000 0.755 181 L CB -0.456 41.568 42.059 -0.058 0.000 0.904 181 L HN 0.167 nan 8.230 nan 0.000 0.435 182 V N -0.039 119.844 119.914 -0.052 0.000 2.287 182 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 182 V C 2.621 178.708 176.094 -0.012 0.000 1.053 182 V CA 1.901 64.175 62.300 -0.043 0.000 1.027 182 V CB -1.712 30.072 31.823 -0.065 0.000 0.646 182 V HN 0.613 nan 8.190 nan 0.000 0.447 183 G N -0.155 108.646 108.800 0.003 0.000 2.440 183 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 183 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 183 G C 1.588 176.496 174.900 0.012 0.000 1.154 183 G CA 1.263 46.368 45.100 0.009 0.000 0.767 183 G HN 0.443 nan 8.290 nan 0.000 0.552 184 L N 1.041 122.274 121.223 0.015 0.000 2.046 184 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 184 L C 2.911 179.799 176.870 0.029 0.000 1.077 184 L CA 2.672 57.539 54.840 0.044 0.000 0.747 184 L CB -1.074 41.023 42.059 0.064 0.000 0.896 184 L HN 0.205 nan 8.230 nan 0.000 0.432 185 T N -0.575 113.983 114.554 0.005 0.000 2.684 185 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 185 T C 1.811 176.510 174.700 -0.001 0.000 1.036 185 T CA 2.008 64.103 62.100 -0.008 0.000 1.148 185 T CB -0.242 68.614 68.868 -0.021 0.000 0.863 185 T HN 0.503 nan 8.240 nan 0.000 0.436 186 Q N 0.549 120.351 119.800 0.003 0.000 2.016 186 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 186 Q C 2.840 178.849 176.000 0.015 0.000 0.978 186 Q CA 1.436 57.243 55.803 0.006 0.000 0.833 186 Q CB -0.231 28.512 28.738 0.007 0.000 0.895 186 Q HN 0.361 nan 8.270 nan 0.000 0.427 187 S N 0.697 116.412 115.700 0.025 0.000 2.356 187 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 187 S C 2.040 176.668 174.600 0.048 0.000 1.032 187 S CA 1.145 59.368 58.200 0.038 0.000 1.005 187 S CB -0.300 62.928 63.200 0.047 0.000 0.867 187 S HN 0.499 nan 8.310 nan 0.000 0.449 188 A N 1.298 124.146 122.820 0.048 0.000 1.930 188 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 188 A C 2.321 179.925 177.584 0.033 0.000 1.175 188 A CA 1.540 53.603 52.037 0.044 0.000 0.627 188 A CB -0.980 18.039 19.000 0.031 0.000 0.815 188 A HN 0.498 nan 8.150 nan 0.000 0.443 189 A N -0.174 122.656 122.820 0.017 0.000 1.883 189 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 189 A C 2.151 179.745 177.584 0.017 0.000 1.186 189 A CA 1.786 53.827 52.037 0.007 0.000 0.624 189 A CB -0.700 18.293 19.000 -0.010 0.000 0.822 189 A HN 0.734 nan 8.150 nan 0.000 0.444 190 L N -0.133 121.102 121.223 0.020 0.000 2.017 190 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 190 L C 2.295 179.193 176.870 0.048 0.000 1.073 190 L CA 2.787 57.640 54.840 0.023 0.000 0.745 190 L CB -0.493 41.580 42.059 0.022 0.000 0.894 190 L HN 0.600 nan 8.230 nan 0.000 0.432 191 E N -0.992 119.250 120.200 0.069 0.000 2.158 191 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 191 E C 1.984 178.694 176.600 0.184 0.000 0.982 191 E CA 0.721 57.186 56.400 0.108 0.000 0.823 191 E CB -0.016 29.741 29.700 0.095 0.000 0.766 191 E HN 0.597 nan 8.360 nan 0.000 0.468 192 L N -0.097 121.220 121.223 0.157 0.000 2.585 192 L HA 0.236 4.576 4.340 -0.000 0.000 0.226 192 L C 2.329 179.341 176.870 0.237 0.000 1.113 192 L CA 0.286 55.269 54.840 0.239 0.000 0.876 192 L CB 0.018 42.150 42.059 0.122 0.000 1.072 192 L HN 0.130 nan 8.230 nan 0.000 0.468 193 A N 1.474 124.365 122.820 0.118 0.000 1.908 193 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 193 A C -0.071 177.529 177.584 0.027 0.000 1.181 193 A CA 1.585 53.651 52.037 0.048 0.000 0.627 193 A CB -1.624 17.372 19.000 -0.006 0.000 0.818 193 A HN 0.278 nan 8.150 nan 0.000 0.445 194 P HA -0.119 nan 4.420 nan 0.000 0.222 194 P C 0.306 177.435 177.300 -0.285 0.000 1.147 194 P CA 0.944 63.937 63.100 -0.178 0.000 0.790 194 P CB -0.165 31.358 31.700 -0.295 0.000 0.780 195 Y N -1.756 118.552 120.300 0.014 0.000 2.466 195 Y HA 0.357 4.906 4.550 -0.001 0.000 0.272 195 Y C 1.838 177.754 175.900 0.028 0.000 1.169 195 Y CA 0.354 58.465 58.100 0.020 0.000 1.285 195 Y CB -0.591 37.885 38.460 0.027 0.000 1.078 195 Y HN -0.043 nan 8.280 nan 0.000 0.523 196 G N 1.108 109.983 108.800 0.126 0.000 2.153 196 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 196 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 196 G C -0.066 174.903 174.900 0.115 0.000 0.994 196 G CA 0.103 45.258 45.100 0.091 0.000 0.698 196 G HN 0.367 nan 8.290 nan 0.000 0.521 197 I N 0.929 121.590 120.570 0.152 0.000 2.312 197 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 197 I C 0.937 177.102 176.117 0.081 0.000 1.008 197 I CA -0.775 60.618 61.300 0.155 0.000 1.226 197 I CB 0.951 39.085 38.000 0.224 0.000 1.371 197 I HN 0.023 nan 8.210 nan 0.000 0.468 198 R N 4.840 125.363 120.500 0.038 0.000 2.459 198 R HA 0.688 5.028 4.340 -0.000 0.000 0.281 198 R C -1.031 175.248 176.300 -0.035 0.000 1.050 198 R CA -0.682 55.411 56.100 -0.011 0.000 1.055 198 R CB 1.720 32.000 30.300 -0.032 0.000 1.045 198 R HN 0.336 nan 8.270 nan 0.000 0.495 199 V N 3.187 123.075 119.914 -0.043 0.000 2.524 199 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 199 V C -0.643 175.421 176.094 -0.049 0.000 1.035 199 V CA -0.904 61.361 62.300 -0.058 0.000 0.867 199 V CB 1.484 33.281 31.823 -0.043 0.000 1.004 199 V HN 0.808 nan 8.190 nan 0.000 0.426 200 N N 2.096 120.761 118.700 -0.058 0.000 2.697 200 N HA 0.786 5.525 4.740 -0.000 0.000 0.272 200 N C -0.344 175.142 175.510 -0.040 0.000 1.381 200 N CA -0.393 52.634 53.050 -0.039 0.000 0.797 200 N CB 2.886 41.353 38.487 -0.034 0.000 1.523 200 N HN 0.796 nan 8.380 nan 0.000 0.518 201 G N -0.568 108.218 108.800 -0.024 0.000 2.619 201 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 201 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 201 G C -1.437 173.456 174.900 -0.011 0.000 1.334 201 G CA -0.330 44.754 45.100 -0.027 0.000 0.934 201 G HN 0.247 nan 8.290 nan 0.000 0.476 202 V N 0.348 120.252 119.914 -0.018 0.000 2.487 202 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 202 V C 0.115 176.194 176.094 -0.024 0.000 1.028 202 V CA -0.704 61.590 62.300 -0.010 0.000 0.860 202 V CB 1.601 33.420 31.823 -0.006 0.000 0.991 202 V HN 1.173 nan 8.190 nan 0.000 0.427 203 A N 7.101 129.906 122.820 -0.024 0.000 2.508 203 A HA 0.806 5.126 4.320 -0.000 0.000 0.336 203 A C -2.731 174.831 177.584 -0.036 0.000 1.360 203 A CA -1.633 50.383 52.037 -0.035 0.000 0.841 203 A CB 0.448 19.426 19.000 -0.037 0.000 1.136 203 A HN 0.598 nan 8.150 nan 0.000 0.489 204 P HA 0.255 nan 4.420 nan 0.000 0.270 204 P C 0.984 178.246 177.300 -0.064 0.000 1.223 204 P CA 0.311 63.377 63.100 -0.056 0.000 0.785 204 P CB 1.168 32.823 31.700 -0.076 0.000 0.923 205 G N 0.509 109.273 108.800 -0.060 0.000 2.593 205 G HA2 0.304 4.264 3.960 -0.000 0.000 0.212 205 G HA3 0.304 4.264 3.960 -0.000 0.000 0.212 205 G C -0.329 174.501 174.900 -0.117 0.000 1.934 205 G CA 0.024 45.090 45.100 -0.058 0.000 0.861 205 G HN 0.529 nan 8.290 nan 0.000 0.629 206 V N -0.832 119.028 119.914 -0.091 0.000 2.370 206 V HA 0.736 4.856 4.120 -0.000 0.000 0.283 206 V C 0.051 176.086 176.094 -0.098 0.000 1.023 206 V CA -0.142 62.072 62.300 -0.143 0.000 0.857 206 V CB 0.829 32.582 31.823 -0.116 0.000 0.985 206 V HN 0.499 nan 8.190 nan 0.000 0.443 207 S N 4.577 120.200 115.700 -0.128 0.000 3.831 207 S HA 0.610 5.080 4.470 -0.000 0.000 0.222 207 S C 0.127 174.669 174.600 -0.096 0.000 1.036 207 S CA -0.878 57.267 58.200 -0.091 0.000 1.519 207 S CB 0.581 63.729 63.200 -0.087 0.000 1.039 207 S HN 0.804 nan 8.310 nan 0.000 0.690 208 L N 2.784 123.956 121.223 -0.085 0.000 2.584 208 L HA 0.134 4.473 4.340 -0.000 0.000 0.272 208 L C -0.345 176.464 176.870 -0.102 0.000 1.195 208 L CA -0.066 54.730 54.840 -0.073 0.000 0.920 208 L CB -0.452 41.573 42.059 -0.056 0.000 1.173 208 L HN 0.469 nan 8.230 nan 0.000 0.489 209 L N 5.612 126.786 121.223 -0.082 0.000 2.466 209 L HA 0.269 4.609 4.340 -0.000 0.000 0.257 209 L C -1.786 175.043 176.870 -0.068 0.000 1.189 209 L CA -1.674 53.105 54.840 -0.101 0.000 0.813 209 L CB 0.028 42.051 42.059 -0.059 0.000 1.118 209 L HN 0.406 nan 8.230 nan 0.000 0.471 210 P HA -0.056 nan 4.420 nan 0.000 0.264 210 P C 0.807 178.120 177.300 0.021 0.000 1.193 210 P CA -0.194 62.910 63.100 0.006 0.000 0.763 210 P CB 0.551 32.294 31.700 0.071 0.000 0.810 211 V N 1.817 121.747 119.914 0.026 0.000 2.392 211 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 211 V C 1.835 177.949 176.094 0.033 0.000 1.059 211 V CA 2.115 64.430 62.300 0.025 0.000 1.051 211 V CB -1.990 29.847 31.823 0.024 0.000 0.658 211 V HN 0.512 nan 8.190 nan 0.000 0.455 212 A N -0.148 122.699 122.820 0.046 0.000 2.119 212 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 212 A C 1.498 179.114 177.584 0.054 0.000 1.152 212 A CA 0.822 52.888 52.037 0.047 0.000 0.708 212 A CB -0.414 18.618 19.000 0.053 0.000 0.805 212 A HN 0.674 nan 8.150 nan 0.000 0.460 213 M N 1.007 120.644 119.600 0.060 0.000 2.248 213 M HA 0.340 4.820 4.480 -0.000 0.000 0.345 213 M C 0.650 176.988 176.300 0.064 0.000 1.243 213 M CA 0.128 55.471 55.300 0.072 0.000 1.090 213 M CB 0.445 33.088 32.600 0.071 0.000 1.683 213 M HN 0.270 nan 8.290 nan 0.000 0.450 214 G N 2.927 111.770 108.800 0.071 0.000 2.483 214 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 214 G HA3 0.069 4.029 3.960 -0.000 0.000 0.248 214 G C 0.305 175.242 174.900 0.063 0.000 1.248 214 G CA -0.456 44.679 45.100 0.059 0.000 0.838 214 G HN 0.953 nan 8.290 nan 0.000 0.566 215 E N 0.281 120.509 120.200 0.048 0.000 2.118 215 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 215 E C 2.174 178.805 176.600 0.051 0.000 0.992 215 E CA 1.509 57.936 56.400 0.045 0.000 0.804 215 E CB 0.079 29.798 29.700 0.032 0.000 0.741 215 E HN 0.641 nan 8.360 nan 0.000 0.458 216 E N 0.507 120.734 120.200 0.046 0.000 2.107 216 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 216 E C 1.879 178.513 176.600 0.057 0.000 0.982 216 E CA 1.457 57.882 56.400 0.040 0.000 0.809 216 E CB -0.194 29.522 29.700 0.028 0.000 0.756 216 E HN 0.403 nan 8.360 nan 0.000 0.459 217 E N 0.141 120.392 120.200 0.085 0.000 2.072 217 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 217 E C 1.825 178.558 176.600 0.223 0.000 0.985 217 E CA 1.042 57.526 56.400 0.141 0.000 0.801 217 E CB 0.052 29.856 29.700 0.175 0.000 0.750 217 E HN 0.158 nan 8.360 nan 0.000 0.452 218 K N 0.460 120.963 120.400 0.173 0.000 2.032 218 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 218 K C 1.844 178.540 176.600 0.160 0.000 1.048 218 K CA 1.604 57.994 56.287 0.172 0.000 0.927 218 K CB -0.087 32.469 32.500 0.094 0.000 0.712 218 K HN 0.161 nan 8.250 nan 0.000 0.441 219 D N 0.739 121.197 120.400 0.096 0.000 2.144 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 219 D C 1.726 178.050 176.300 0.041 0.000 0.984 219 D CA 1.107 55.144 54.000 0.061 0.000 0.834 219 D CB 0.023 40.843 40.800 0.034 0.000 0.955 219 D HN 0.169 nan 8.370 nan 0.000 0.465 220 K N -0.321 120.088 120.400 0.016 0.000 2.032 220 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 220 K C 2.174 178.679 176.600 -0.157 0.000 1.048 220 K CA 1.149 57.376 56.287 -0.100 0.000 0.927 220 K CB -0.170 32.225 32.500 -0.173 0.000 0.712 220 K HN 0.214 nan 8.250 nan 0.000 0.441 221 W N 1.085 122.380 121.300 -0.008 0.000 2.379 221 W HA -0.094 4.566 4.660 -0.002 0.000 0.307 221 W C 2.344 178.852 176.519 -0.018 0.000 1.200 221 W CA 0.913 58.249 57.345 -0.014 0.000 1.297 221 W CB -0.122 29.328 29.460 -0.016 0.000 1.140 221 W HN 0.006 nan 8.180 nan 0.000 0.507 222 R N 0.130 120.754 120.500 0.206 0.000 2.103 222 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 222 R C 2.102 178.437 176.300 0.058 0.000 1.142 222 R CA 1.638 57.804 56.100 0.110 0.000 0.960 222 R CB -0.609 29.736 30.300 0.074 0.000 0.858 222 R HN 0.195 nan 8.270 nan 0.000 0.439 223 R N 0.816 121.330 120.500 0.023 0.000 2.159 223 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 223 R C 1.874 178.158 176.300 -0.027 0.000 1.131 223 R CA 1.243 57.336 56.100 -0.013 0.000 0.982 223 R CB -0.061 30.215 30.300 -0.040 0.000 0.868 223 R HN 0.250 nan 8.270 nan 0.000 0.453 224 K N 0.106 120.491 120.400 -0.026 0.000 2.366 224 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 224 K C 0.290 176.890 176.600 0.000 0.000 1.044 224 K CA 0.366 56.629 56.287 -0.039 0.000 0.973 224 K CB 0.397 32.862 32.500 -0.059 0.000 0.767 224 K HN -0.072 nan 8.250 nan 0.000 0.475 225 V N 3.195 123.127 119.914 0.029 0.000 2.427 225 V HA 0.044 4.164 4.120 -0.000 0.000 0.268 225 V C -1.718 174.379 176.094 0.006 0.000 1.046 225 V CA -1.237 61.081 62.300 0.029 0.000 0.970 225 V CB 1.054 32.902 31.823 0.041 0.000 1.001 225 V HN 0.015 nan 8.190 nan 0.000 0.476 226 P HA -0.101 nan 4.420 nan 0.000 0.215 226 P C 0.583 177.878 177.300 -0.007 0.000 1.153 226 P CA 0.639 63.732 63.100 -0.012 0.000 0.853 226 P CB 0.208 31.899 31.700 -0.016 0.000 0.788 227 L N -0.292 120.929 121.223 -0.003 0.000 2.375 227 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 227 L C 1.083 177.952 176.870 -0.002 0.000 1.162 227 L CA 0.403 55.241 54.840 -0.004 0.000 0.991 227 L CB -1.154 40.901 42.059 -0.006 0.000 1.315 227 L HN 0.284 nan 8.230 nan 0.000 0.431 228 G N 2.513 111.312 108.800 -0.002 0.000 2.176 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 228 G C 0.590 175.493 174.900 0.004 0.000 0.979 228 G CA -0.041 45.059 45.100 -0.000 0.000 0.641 228 G HN 0.553 nan 8.290 nan 0.000 0.530 229 R N -1.067 119.436 120.500 0.006 0.000 3.416 229 R HA -0.215 4.125 4.340 -0.000 0.000 0.263 229 R C 0.753 177.065 176.300 0.019 0.000 1.053 229 R CA 2.064 58.170 56.100 0.011 0.000 0.705 229 R CB -2.355 27.947 30.300 0.004 0.000 1.124 229 R HN 1.275 nan 8.270 nan 0.000 0.444 230 R N -0.896 119.616 120.500 0.021 0.000 2.764 230 R HA 0.417 4.757 4.340 -0.000 0.000 0.270 230 R C -0.178 176.136 176.300 0.024 0.000 1.014 230 R CA -1.206 54.908 56.100 0.023 0.000 0.904 230 R CB 1.443 31.750 30.300 0.013 0.000 1.236 230 R HN 0.043 nan 8.270 nan 0.000 0.466 231 E N 1.679 121.891 120.200 0.020 0.000 2.374 231 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 231 E C -0.485 176.110 176.600 -0.008 0.000 1.101 231 E CA -0.449 55.954 56.400 0.004 0.000 0.907 231 E CB 1.005 30.700 29.700 -0.009 0.000 1.014 231 E HN 0.654 nan 8.360 nan 0.000 0.427 232 A N 2.192 125.000 122.820 -0.019 0.000 2.462 232 A HA 0.242 4.562 4.320 -0.000 0.000 0.243 232 A C 0.533 178.103 177.584 -0.024 0.000 1.076 232 A CA 0.068 52.092 52.037 -0.021 0.000 0.773 232 A CB -0.108 18.875 19.000 -0.028 0.000 1.010 232 A HN 0.728 nan 8.150 nan 0.000 0.493 233 S N 1.751 117.441 115.700 -0.017 0.000 2.585 233 S HA 0.405 4.874 4.470 -0.000 0.000 0.273 233 S C 1.303 175.891 174.600 -0.020 0.000 1.339 233 S CA -0.150 58.041 58.200 -0.017 0.000 1.028 233 S CB 1.099 64.293 63.200 -0.011 0.000 0.906 233 S HN 1.629 nan 8.310 nan 0.000 0.528 234 A N 1.480 124.288 122.820 -0.020 0.000 1.978 234 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 234 A C 1.981 179.557 177.584 -0.013 0.000 1.170 234 A CA 1.839 53.864 52.037 -0.020 0.000 0.636 234 A CB -1.064 17.925 19.000 -0.017 0.000 0.810 234 A HN 0.908 nan 8.150 nan 0.000 0.448 235 E N -0.171 120.024 120.200 -0.008 0.000 2.150 235 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 235 E C 2.182 178.781 176.600 -0.002 0.000 0.985 235 E CA 1.403 57.801 56.400 -0.002 0.000 0.814 235 E CB -0.244 29.457 29.700 0.001 0.000 0.752 235 E HN 0.767 nan 8.360 nan 0.000 0.466 236 Q N -0.201 119.595 119.800 -0.007 0.000 2.119 236 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 236 Q C 1.915 177.910 176.000 -0.008 0.000 0.972 236 Q CA 0.818 56.615 55.803 -0.008 0.000 0.847 236 Q CB -0.000 28.730 28.738 -0.013 0.000 0.903 236 Q HN 0.273 nan 8.270 nan 0.000 0.433 237 I N 0.776 121.338 120.570 -0.013 0.000 2.179 237 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 237 I C 2.367 178.481 176.117 -0.004 0.000 1.088 237 I CA 1.424 62.716 61.300 -0.014 0.000 1.357 237 I CB -1.644 36.342 38.000 -0.024 0.000 1.051 237 I HN 0.126 nan 8.210 nan 0.000 0.409 238 A N 0.612 123.430 122.820 -0.004 0.000 1.940 238 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 238 A C 1.998 179.591 177.584 0.015 0.000 1.176 238 A CA 1.959 53.995 52.037 -0.000 0.000 0.631 238 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.446 239 D N 0.043 120.455 120.400 0.020 0.000 2.149 239 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 239 D C 2.190 178.532 176.300 0.071 0.000 0.990 239 D CA 1.597 55.620 54.000 0.038 0.000 0.839 239 D CB -0.342 40.470 40.800 0.020 0.000 0.948 239 D HN 0.456 nan 8.370 nan 0.000 0.460 240 A N 0.352 123.207 122.820 0.058 0.000 1.929 240 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 240 A C 2.528 180.187 177.584 0.124 0.000 1.176 240 A CA 0.878 52.977 52.037 0.103 0.000 0.628 240 A CB -0.531 18.505 19.000 0.059 0.000 0.816 240 A HN 0.136 nan 8.150 nan 0.000 0.444 241 V N 0.690 120.635 119.914 0.052 0.000 2.295 241 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 241 V C 2.430 178.529 176.094 0.008 0.000 1.049 241 V CA 1.751 64.057 62.300 0.010 0.000 1.024 241 V CB -0.721 31.085 31.823 -0.028 0.000 0.648 241 V HN 0.494 nan 8.190 nan 0.000 0.447 242 I N -0.223 120.365 120.570 0.031 0.000 2.151 242 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 242 I C 2.363 178.532 176.117 0.086 0.000 1.080 242 I CA 1.903 63.229 61.300 0.043 0.000 1.339 242 I CB -1.309 36.730 38.000 0.065 0.000 1.039 242 I HN 0.389 nan 8.210 nan 0.000 0.409 243 F N 1.694 121.645 119.950 0.002 0.000 2.069 243 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 243 F C 2.392 178.199 175.800 0.012 0.000 1.113 243 F CA 1.657 59.663 58.000 0.010 0.000 1.214 243 F CB -0.667 38.336 39.000 0.006 0.000 0.978 243 F HN -0.054 nan 8.300 nan 0.000 0.474 244 L N 0.133 121.239 121.223 -0.194 0.000 2.131 244 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 244 L C 2.392 179.122 176.870 -0.234 0.000 1.092 244 L CA 1.267 55.931 54.840 -0.293 0.000 0.759 244 L CB -0.717 41.294 42.059 -0.080 0.000 0.903 244 L HN 0.309 nan 8.230 nan 0.000 0.435 245 V N -3.984 115.844 119.914 -0.143 0.000 3.406 245 V HA 0.060 4.180 4.120 -0.000 0.000 0.263 245 V C 1.445 177.519 176.094 -0.033 0.000 1.172 245 V CA 0.311 62.564 62.300 -0.078 0.000 1.140 245 V CB -0.531 31.242 31.823 -0.083 0.000 0.784 245 V HN 0.394 nan 8.190 nan 0.000 0.467 246 S N 0.848 116.494 115.700 -0.090 0.000 2.634 246 S HA 0.503 4.973 4.470 -0.000 0.000 0.261 246 S C 1.490 176.043 174.600 -0.079 0.000 1.271 246 S CA 0.218 58.390 58.200 -0.046 0.000 0.985 246 S CB 0.902 64.086 63.200 -0.027 0.000 0.968 246 S HN 0.624 nan 8.310 nan 0.000 0.568 247 G N 0.249 109.032 108.800 -0.028 0.000 2.471 247 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 247 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 247 G C 1.176 176.059 174.900 -0.027 0.000 1.125 247 G CA 0.529 45.617 45.100 -0.020 0.000 0.775 247 G HN 0.708 nan 8.290 nan 0.000 0.548 248 S N 0.182 115.859 115.700 -0.038 0.000 2.607 248 S HA 0.280 4.750 4.470 -0.000 0.000 0.224 248 S C 1.730 176.263 174.600 -0.112 0.000 0.969 248 S CA 0.588 58.798 58.200 0.018 0.000 0.927 248 S CB 0.197 63.512 63.200 0.193 0.000 0.772 248 S HN 0.546 nan 8.310 nan 0.000 0.533 249 A N 0.287 122.923 122.820 -0.306 0.000 2.606 249 A HA 0.301 4.621 4.320 -0.000 0.000 0.290 249 A C 1.396 178.906 177.584 -0.123 0.000 1.174 249 A CA -0.393 51.425 52.037 -0.365 0.000 0.958 249 A CB 0.117 18.659 19.000 -0.763 0.000 1.194 249 A HN 0.236 nan 8.150 nan 0.000 0.526 250 Q N -1.339 118.441 119.800 -0.033 0.000 2.364 250 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 250 Q C 0.743 176.798 176.000 0.092 0.000 0.977 250 Q CA 1.251 57.067 55.803 0.022 0.000 0.885 250 Q CB -0.080 28.682 28.738 0.041 0.000 0.941 250 Q HN 0.855 nan 8.270 nan 0.000 0.464 251 Y N -0.007 120.279 120.300 -0.023 0.000 2.458 251 Y HA 0.230 4.779 4.550 -0.000 0.000 0.256 251 Y C 0.364 176.263 175.900 -0.002 0.000 1.159 251 Y CA -0.283 57.815 58.100 -0.004 0.000 1.261 251 Y CB 0.658 39.124 38.460 0.009 0.000 1.119 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 I N 1.044 121.633 120.570 0.031 0.000 2.312 252 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 252 I C 0.098 176.180 176.117 -0.059 0.000 1.031 252 I CA 0.017 61.315 61.300 -0.002 0.000 1.293 252 I CB 1.053 39.062 38.000 0.015 0.000 1.403 252 I HN -0.069 nan 8.210 nan 0.000 0.484 253 T N 3.601 118.112 114.554 -0.072 0.000 2.956 253 T HA 0.538 4.888 4.350 -0.000 0.000 0.312 253 T C 0.379 175.053 174.700 -0.044 0.000 1.151 253 T CA 0.305 62.367 62.100 -0.064 0.000 1.024 253 T CB 1.496 70.316 68.868 -0.080 0.000 1.140 253 T HN 0.935 nan 8.240 nan 0.000 0.473 254 G N 2.380 111.163 108.800 -0.029 0.000 2.148 254 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 254 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 254 G C 0.111 175.007 174.900 -0.007 0.000 0.981 254 G CA 0.515 45.605 45.100 -0.017 0.000 0.670 254 G HN 1.583 nan 8.290 nan 0.000 0.528 255 S N -0.536 115.163 115.700 -0.001 0.000 2.525 255 S HA 0.808 5.278 4.470 -0.000 0.000 0.290 255 S C -0.171 174.437 174.600 0.012 0.000 1.152 255 S CA -0.931 57.278 58.200 0.016 0.000 1.072 255 S CB 2.370 65.594 63.200 0.040 0.000 1.027 255 S HN 0.539 nan 8.310 nan 0.000 0.500 256 I N 2.833 123.410 120.570 0.011 0.000 2.382 256 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 256 I C -0.659 175.466 176.117 0.014 0.000 1.002 256 I CA -0.706 60.596 61.300 0.004 0.000 1.135 256 I CB 1.326 39.317 38.000 -0.016 0.000 1.288 256 I HN 0.584 nan 8.210 nan 0.000 0.448 257 I N 6.831 127.416 120.570 0.025 0.000 2.301 257 I HA 0.203 4.372 4.170 -0.000 0.000 0.292 257 I C 0.371 176.492 176.117 0.006 0.000 1.046 257 I CA -0.573 60.744 61.300 0.028 0.000 1.282 257 I CB 0.384 38.419 38.000 0.058 0.000 1.409 257 I HN 0.451 nan 8.210 nan 0.000 0.484 258 K N 5.184 125.583 120.400 -0.002 0.000 2.412 258 K HA 0.284 4.604 4.320 -0.000 0.000 0.281 258 K C -0.542 176.050 176.600 -0.012 0.000 1.027 258 K CA -0.102 56.179 56.287 -0.010 0.000 0.989 258 K CB 1.201 33.696 32.500 -0.009 0.000 0.935 258 K HN 0.369 nan 8.250 nan 0.000 0.475 259 V N 4.210 124.115 119.914 -0.016 0.000 2.383 259 V HA 0.048 4.168 4.120 -0.000 0.000 0.261 259 V C -0.327 175.755 176.094 -0.020 0.000 0.987 259 V CA -0.489 61.800 62.300 -0.019 0.000 0.853 259 V CB 0.518 32.330 31.823 -0.018 0.000 1.095 259 V HN 0.911 nan 8.190 nan 0.000 0.461 260 D N 1.337 121.728 120.400 -0.015 0.000 2.539 260 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 260 D C 1.350 177.650 176.300 -0.001 0.000 1.256 260 D CA 0.452 54.447 54.000 -0.010 0.000 0.810 260 D CB 0.713 41.510 40.800 -0.005 0.000 1.090 260 D HN 0.639 nan 8.370 nan 0.000 0.519 261 G N 0.541 109.338 108.800 -0.005 0.000 2.187 261 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.261 261 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.261 261 G C 1.264 176.164 174.900 0.001 0.000 1.000 261 G CA 0.779 45.877 45.100 -0.002 0.000 0.718 261 G HN 1.457 nan 8.290 nan 0.000 0.519 262 G N -1.746 107.055 108.800 0.001 0.000 2.157 262 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.248 262 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.248 262 G C 1.155 176.060 174.900 0.009 0.000 0.979 262 G CA 1.063 46.165 45.100 0.003 0.000 0.650 262 G HN 1.620 nan 8.290 nan 0.000 0.529 263 L N 2.085 123.320 121.223 0.021 0.000 2.042 263 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 263 L C 2.857 179.752 176.870 0.042 0.000 1.076 263 L CA 3.365 58.230 54.840 0.041 0.000 0.749 263 L CB -0.606 41.497 42.059 0.073 0.000 0.893 263 L HN 0.798 nan 8.230 nan 0.000 0.432 264 S N -1.462 114.259 115.700 0.035 0.000 2.515 264 S HA -0.082 4.387 4.470 -0.000 0.000 0.231 264 S C 1.804 176.424 174.600 0.033 0.000 0.987 264 S CA 0.965 59.188 58.200 0.039 0.000 0.936 264 S CB -0.797 62.420 63.200 0.029 0.000 0.766 264 S HN 0.538 nan 8.310 nan 0.000 0.528 265 L N 1.275 122.511 121.223 0.022 0.000 2.492 265 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 265 L C 0.096 176.971 176.870 0.009 0.000 1.132 265 L CA -0.069 54.782 54.840 0.020 0.000 0.850 265 L CB -0.229 41.836 42.059 0.011 0.000 0.966 265 L HN 0.176 nan 8.230 nan 0.000 0.454 266 V N 0.873 120.779 119.914 -0.013 0.000 2.408 266 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 266 V C 0.206 176.264 176.094 -0.060 0.000 1.047 266 V CA -0.809 61.440 62.300 -0.086 0.000 0.937 266 V CB 0.110 31.876 31.823 -0.095 0.000 0.999 266 V HN 0.373 nan 8.190 nan 0.000 0.472 267 H N 3.659 122.734 119.070 0.008 0.000 2.745 267 H HA 0.629 5.185 4.556 0.000 0.000 0.373 267 H C 0.506 175.833 175.328 -0.002 0.000 1.226 267 H CA 0.082 56.134 56.048 0.007 0.000 1.435 267 H CB 0.337 30.102 29.762 0.005 0.000 1.461 267 H HN 0.746 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.951 122.820 0.219 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.119 52.037 0.137 0.000 0.836 268 A CB 0.000 19.056 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486