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 2x9v_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKXXXXXXXX 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 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 3 A N 5.204 127.949 122.820 -0.125 0.000 2.401 3 A HA 0.585 2.689 4.320 -3.692 0.000 0.259 3 A C -2.203 175.249 177.584 -0.220 0.000 1.103 3 A CA -0.963 50.954 52.037 -0.200 0.000 0.789 3 A CB 0.185 19.055 19.000 -0.217 0.000 1.035 3 A HN 0.334 nan 8.150 nan 0.000 0.491 4 P HA 0.423 nan 4.420 nan 0.000 0.274 4 P C -0.539 176.671 177.300 -0.149 0.000 1.256 4 P CA -0.054 62.896 63.100 -0.250 0.000 0.795 4 P CB 1.065 32.514 31.700 -0.417 0.000 1.038 5 A N 0.146 122.985 122.820 0.031 0.000 2.401 5 A HA 0.756 2.861 4.320 -3.692 0.000 0.310 5 A C -1.034 176.666 177.584 0.193 0.000 1.075 5 A CA -0.638 51.426 52.037 0.045 0.000 0.746 5 A CB 1.496 20.494 19.000 -0.003 0.000 1.277 5 A HN 0.604 nan 8.150 nan 0.000 0.425 6 A N 1.019 123.921 122.820 0.138 0.000 2.414 6 A HA 0.701 2.806 4.320 -3.692 0.000 0.306 6 A C -1.002 176.632 177.584 0.085 0.000 1.054 6 A CA -0.467 51.600 52.037 0.050 0.000 0.724 6 A CB 1.405 20.305 19.000 -0.168 0.000 1.267 6 A HN 1.191 nan 8.150 nan 0.000 0.418 7 V N 2.262 122.222 119.914 0.077 0.000 2.394 7 V HA 0.465 2.370 4.120 -3.692 0.000 0.282 7 V C -0.389 175.725 176.094 0.034 0.000 1.031 7 V CA -0.345 62.007 62.300 0.086 0.000 0.881 7 V CB 1.386 33.268 31.823 0.099 0.000 0.982 7 V HN 0.629 nan 8.190 nan 0.000 0.451 8 V N 4.243 124.194 119.914 0.062 0.000 2.407 8 V HA 0.419 2.324 4.120 -3.692 0.000 0.291 8 V C 0.386 176.547 176.094 0.113 0.000 1.018 8 V CA -0.599 61.729 62.300 0.048 0.000 0.842 8 V CB 1.994 33.838 31.823 0.035 0.000 0.996 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.812 115.415 114.554 0.082 0.000 2.910 9 T HA 0.529 2.664 4.350 -3.692 0.000 0.293 9 T C 1.015 175.870 174.700 0.259 0.000 1.015 9 T CA 0.362 62.563 62.100 0.169 0.000 1.094 9 T CB 1.321 70.142 68.868 -0.078 0.000 0.968 9 T HN 1.970 nan 8.240 nan 0.000 0.521 10 G N 1.230 110.318 108.800 0.480 0.000 2.338 10 G HA2 -0.023 1.722 3.960 -3.692 0.000 0.296 10 G HA3 -0.023 1.722 3.960 -3.692 0.000 0.296 10 G C 0.666 175.654 174.900 0.147 0.000 1.040 10 G CA 0.009 45.259 45.100 0.250 0.000 1.004 10 G HN 1.548 nan 8.290 nan 0.000 0.509 11 A N -0.922 121.983 122.820 0.141 0.000 2.275 11 A HA 0.706 2.810 4.320 -3.692 0.000 0.212 11 A C 2.366 179.982 177.584 0.053 0.000 1.201 11 A CA 1.279 53.369 52.037 0.088 0.000 0.843 11 A CB -0.085 18.972 19.000 0.094 0.000 0.873 11 A HN 1.730 nan 8.150 nan 0.000 0.492 12 A N -0.040 122.810 122.820 0.051 0.000 1.968 12 A HA 0.124 2.229 4.320 -3.692 0.000 0.217 12 A C 1.082 178.662 177.584 -0.005 0.000 1.169 12 A CA 1.034 53.072 52.037 0.001 0.000 0.638 12 A CB 0.042 19.028 19.000 -0.023 0.000 0.812 12 A HN 0.445 nan 8.150 nan 0.000 0.446 13 K N -2.391 118.017 120.400 0.013 0.000 2.480 13 K HA 0.599 2.704 4.320 -3.692 0.000 0.258 13 K C -0.006 176.599 176.600 0.008 0.000 0.990 13 K CA -1.005 55.285 56.287 0.006 0.000 0.857 13 K CB 2.087 34.592 32.500 0.009 0.000 1.384 13 K HN 0.266 nan 8.250 nan 0.000 0.446 14 R N -0.348 120.152 120.500 -0.001 0.000 3.910 14 R HA -0.312 1.813 4.340 -3.692 0.000 0.415 14 R C 1.462 177.757 176.300 -0.008 0.000 0.241 14 R CA 1.520 57.615 56.100 -0.007 0.000 1.327 14 R CB -1.517 28.779 30.300 -0.008 0.000 1.012 14 R HN 0.629 nan 8.270 nan 0.000 0.557 15 I N 0.433 120.994 120.570 -0.014 0.000 2.252 15 I HA -0.176 1.779 4.170 -3.692 0.000 0.245 15 I C 2.511 178.625 176.117 -0.005 0.000 1.102 15 I CA 1.846 63.137 61.300 -0.016 0.000 1.385 15 I CB -0.608 37.374 38.000 -0.029 0.000 1.064 15 I HN 0.762 nan 8.210 nan 0.000 0.414 16 G N 0.508 109.313 108.800 0.008 0.000 2.442 16 G HA2 -0.284 1.461 3.960 -3.692 0.000 0.219 16 G HA3 -0.284 1.461 3.960 -3.692 0.000 0.219 16 G C 1.785 176.696 174.900 0.018 0.000 1.141 16 G CA 0.654 45.767 45.100 0.020 0.000 0.763 16 G HN 0.278 nan 8.290 nan 0.000 0.554 17 R N 0.500 121.007 120.500 0.013 0.000 2.073 17 R HA 0.008 2.133 4.340 -3.692 0.000 0.234 17 R C 2.866 179.167 176.300 0.001 0.000 1.134 17 R CA 1.475 57.578 56.100 0.005 0.000 0.952 17 R CB -0.388 29.910 30.300 -0.002 0.000 0.850 17 R HN 0.287 nan 8.270 nan 0.000 0.433 18 A N 0.909 123.728 122.820 -0.001 0.000 1.933 18 A HA -0.122 1.983 4.320 -3.692 0.000 0.218 18 A C 2.129 179.713 177.584 0.001 0.000 1.175 18 A CA 1.274 53.310 52.037 -0.001 0.000 0.628 18 A CB -0.427 18.571 19.000 -0.004 0.000 0.814 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 I N -0.321 120.247 120.570 -0.005 0.000 2.179 19 I HA -0.268 1.687 4.170 -3.692 0.000 0.242 19 I C 2.980 179.090 176.117 -0.012 0.000 1.088 19 I CA 1.050 62.342 61.300 -0.014 0.000 1.357 19 I CB -0.335 37.651 38.000 -0.024 0.000 1.051 19 I HN 0.350 nan 8.210 nan 0.000 0.409 20 A N 0.391 123.212 122.820 0.002 0.000 1.902 20 A HA -0.155 1.950 4.320 -3.692 0.000 0.217 20 A C 2.439 180.048 177.584 0.041 0.000 1.181 20 A CA 1.771 53.818 52.037 0.017 0.000 0.623 20 A CB -0.980 18.034 19.000 0.023 0.000 0.818 20 A HN 0.237 nan 8.150 nan 0.000 0.443 21 V N 0.287 120.217 119.914 0.027 0.000 2.295 21 V HA -0.282 1.623 4.120 -3.692 0.000 0.246 21 V C 2.501 178.644 176.094 0.081 0.000 1.049 21 V CA 2.365 64.691 62.300 0.043 0.000 1.024 21 V CB -0.641 31.192 31.823 0.017 0.000 0.648 21 V HN 0.523 nan 8.190 nan 0.000 0.447 22 K N -0.410 120.020 120.400 0.049 0.000 2.097 22 K HA -0.088 2.017 4.320 -3.692 0.000 0.205 22 K C 2.144 178.784 176.600 0.067 0.000 1.050 22 K CA 1.235 57.553 56.287 0.051 0.000 0.938 22 K CB -0.323 32.194 32.500 0.029 0.000 0.718 22 K HN 0.362 nan 8.250 nan 0.000 0.442 23 L N 0.280 121.525 121.223 0.038 0.000 2.017 23 L HA -0.232 1.893 4.340 -3.692 0.000 0.208 23 L C 2.759 179.737 176.870 0.179 0.000 1.073 23 L CA 1.317 56.173 54.840 0.026 0.000 0.745 23 L CB -0.637 41.322 42.059 -0.167 0.000 0.894 23 L HN 0.373 nan 8.230 nan 0.000 0.432 24 H N 0.390 119.496 119.070 0.059 0.000 2.352 24 H HA -0.189 2.151 4.556 -3.692 0.000 0.299 24 H C 2.175 177.532 175.328 0.049 0.000 1.097 24 H CA 1.922 58.004 56.048 0.056 0.000 1.311 24 H CB 0.202 29.978 29.762 0.024 0.000 1.377 24 H HN 0.453 nan 8.280 nan 0.000 0.504 25 Q N -0.553 119.328 119.800 0.135 0.000 2.226 25 Q HA -0.085 2.040 4.340 -3.692 0.000 0.204 25 Q C 2.000 178.012 176.000 0.020 0.000 0.975 25 Q CA 1.772 57.615 55.803 0.066 0.000 0.866 25 Q CB 0.152 28.938 28.738 0.079 0.000 0.915 25 Q HN 0.390 nan 8.270 nan 0.000 0.440 26 T N -1.298 113.292 114.554 0.061 0.000 3.085 26 T HA 0.072 2.207 4.350 -3.692 0.000 0.263 26 T C 1.118 175.813 174.700 -0.008 0.000 1.127 26 T CA 0.956 63.098 62.100 0.069 0.000 1.103 26 T CB 0.256 69.228 68.868 0.173 0.000 0.921 26 T HN 0.593 nan 8.240 nan 0.000 0.510 27 G N -0.054 108.704 108.800 -0.069 0.000 2.205 27 G HA2 -0.161 1.584 3.960 -3.692 0.000 0.180 27 G HA3 -0.161 1.584 3.960 -3.692 0.000 0.180 27 G C -0.157 174.579 174.900 -0.273 0.000 1.004 27 G CA -0.801 44.176 45.100 -0.205 0.000 0.670 27 G HN 0.462 nan 8.290 nan 0.000 0.496 28 Y N 1.419 121.604 120.300 -0.191 0.000 2.304 28 Y HA 0.606 2.938 4.550 -3.697 0.000 0.327 28 Y C 1.472 177.219 175.900 -0.255 0.000 1.209 28 Y CA -0.229 57.759 58.100 -0.187 0.000 1.299 28 Y CB 0.598 38.994 38.460 -0.106 0.000 1.249 28 Y HN 0.079 nan 8.280 nan 0.000 0.519 29 R N 1.682 122.046 120.500 -0.227 0.000 2.490 29 R HA 0.543 2.668 4.340 -3.692 0.000 0.278 29 R C -1.046 175.068 176.300 -0.309 0.000 1.069 29 R CA -0.754 55.047 56.100 -0.499 0.000 1.080 29 R CB 0.855 30.366 30.300 -1.315 0.000 1.030 29 R HN 0.522 nan 8.270 nan 0.000 0.491 30 V N -0.790 119.077 119.914 -0.078 0.000 2.709 30 V HA 0.491 2.395 4.120 -3.692 0.000 0.308 30 V C -0.355 175.944 176.094 0.343 0.000 1.062 30 V CA -1.015 61.372 62.300 0.146 0.000 0.901 30 V CB 2.052 33.955 31.823 0.133 0.000 1.003 30 V HN 0.392 nan 8.190 nan 0.000 0.425 31 V N 5.800 125.905 119.914 0.318 0.000 2.364 31 V HA 0.426 2.331 4.120 -3.692 0.000 0.272 31 V C 0.208 176.416 176.094 0.190 0.000 1.036 31 V CA -0.163 62.292 62.300 0.259 0.000 0.880 31 V CB 1.058 33.012 31.823 0.218 0.000 0.991 31 V HN 0.796 nan 8.190 nan 0.000 0.460 32 I N 5.871 126.548 120.570 0.178 0.000 2.269 32 I HA 0.223 2.178 4.170 -3.692 0.000 0.293 32 I C 0.620 176.866 176.117 0.216 0.000 1.106 32 I CA -0.155 61.242 61.300 0.162 0.000 1.248 32 I CB 0.021 38.090 38.000 0.114 0.000 1.444 32 I HN 0.672 nan 8.210 nan 0.000 0.497 33 H N 8.005 127.160 119.070 0.141 0.000 2.629 33 H HA 0.262 2.603 4.556 -3.692 0.000 0.357 33 H C -1.440 174.014 175.328 0.210 0.000 1.121 33 H CA 0.026 56.149 56.048 0.125 0.000 1.406 33 H CB 1.090 30.884 29.762 0.053 0.000 1.456 33 H HN 0.567 nan 8.280 nan 0.000 0.579 34 Y N 1.951 121.685 120.300 -0.944 0.000 2.625 34 Y HA 0.263 2.597 4.550 -3.693 0.000 0.338 34 Y C 0.074 175.667 175.900 -0.512 0.000 1.123 34 Y CA -0.915 56.818 58.100 -0.612 0.000 1.046 34 Y CB 1.107 39.435 38.460 -0.219 0.000 1.299 34 Y HN 0.709 nan 8.280 nan 0.000 0.464 35 H N 0.257 119.196 119.070 -0.218 0.000 2.329 35 H HA 0.263 2.604 4.556 -3.692 0.000 0.285 35 H C 0.089 175.455 175.328 0.064 0.000 1.062 35 H CA 0.413 56.387 56.048 -0.123 0.000 1.511 35 H CB 0.613 30.391 29.762 0.027 0.000 1.471 35 H HN 0.727 nan 8.280 nan 0.000 0.613 36 N N 0.443 119.086 118.700 -0.095 0.000 2.356 36 N HA 0.026 2.550 4.740 -3.692 0.000 0.178 36 N C 0.118 175.664 175.510 0.061 0.000 1.075 36 N CA 0.256 53.241 53.050 -0.108 0.000 0.889 36 N CB 0.686 39.056 38.487 -0.195 0.000 0.999 36 N HN 0.045 nan 8.380 nan 0.000 0.464 37 S N 1.169 116.943 115.700 0.123 0.000 3.812 37 S HA 0.332 2.587 4.470 -3.692 0.000 0.195 37 S C 1.354 175.786 174.600 -0.280 0.000 1.460 37 S CA -0.373 57.811 58.200 -0.027 0.000 1.052 37 S CB 0.290 63.483 63.200 -0.011 0.000 1.385 37 S HN 0.312 nan 8.310 nan 0.000 0.490 38 A N 1.700 124.322 122.820 -0.331 0.000 1.902 38 A HA -0.143 1.962 4.320 -3.692 0.000 0.217 38 A C 2.039 179.355 177.584 -0.446 0.000 1.181 38 A CA 1.412 53.027 52.037 -0.703 0.000 0.623 38 A CB -0.377 18.480 19.000 -0.237 0.000 0.818 38 A HN 0.621 nan 8.150 nan 0.000 0.443 39 E N -0.270 119.789 120.200 -0.234 0.000 2.077 39 E HA -0.118 2.017 4.350 -3.692 0.000 0.193 39 E C 2.112 178.614 176.600 -0.163 0.000 0.989 39 E CA 1.053 57.357 56.400 -0.161 0.000 0.800 39 E CB -0.242 29.399 29.700 -0.098 0.000 0.746 39 E HN 0.547 nan 8.360 nan 0.000 0.452 40 A N 0.958 123.680 122.820 -0.164 0.000 1.930 40 A HA -0.044 2.061 4.320 -3.692 0.000 0.217 40 A C 2.354 179.844 177.584 -0.157 0.000 1.175 40 A CA 1.568 53.527 52.037 -0.129 0.000 0.627 40 A CB -0.671 18.275 19.000 -0.090 0.000 0.815 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 A N -0.466 122.194 122.820 -0.268 0.000 1.877 41 A HA -0.026 2.079 4.320 -3.692 0.000 0.216 41 A C 2.221 179.692 177.584 -0.188 0.000 1.186 41 A CA 1.862 53.743 52.037 -0.260 0.000 0.620 41 A CB -0.952 17.725 19.000 -0.539 0.000 0.822 41 A HN 0.390 nan 8.150 nan 0.000 0.443 42 V N -0.429 119.351 119.914 -0.223 0.000 2.358 42 V HA -0.194 1.711 4.120 -3.692 0.000 0.246 42 V C 2.808 178.849 176.094 -0.089 0.000 1.047 42 V CA 2.246 64.468 62.300 -0.130 0.000 1.035 42 V CB -0.690 31.056 31.823 -0.127 0.000 0.658 42 V HN 0.671 nan 8.190 nan 0.000 0.452 43 S N -0.160 115.484 115.700 -0.093 0.000 2.368 43 S HA -0.190 2.065 4.470 -3.692 0.000 0.225 43 S C 1.962 176.524 174.600 -0.063 0.000 1.030 43 S CA 1.899 60.059 58.200 -0.067 0.000 0.999 43 S CB -0.332 62.830 63.200 -0.064 0.000 0.844 43 S HN 0.432 nan 8.310 nan 0.000 0.459 44 L N 1.993 123.174 121.223 -0.069 0.000 2.017 44 L HA 0.078 2.203 4.340 -3.692 0.000 0.208 44 L C 2.524 179.350 176.870 -0.073 0.000 1.073 44 L CA 2.263 57.063 54.840 -0.066 0.000 0.745 44 L CB -1.337 40.688 42.059 -0.056 0.000 0.894 44 L HN 0.317 nan 8.230 nan 0.000 0.432 45 A N -0.711 122.075 122.820 -0.056 0.000 1.908 45 A HA -0.248 1.857 4.320 -3.692 0.000 0.218 45 A C 1.998 179.557 177.584 -0.042 0.000 1.181 45 A CA 2.027 54.042 52.037 -0.037 0.000 0.627 45 A CB -0.966 18.032 19.000 -0.003 0.000 0.818 45 A HN 0.566 nan 8.150 nan 0.000 0.445 46 D N -0.768 119.608 120.400 -0.039 0.000 2.144 46 D HA -0.147 2.278 4.640 -3.692 0.000 0.199 46 D C 1.896 178.173 176.300 -0.038 0.000 0.984 46 D CA 1.409 55.391 54.000 -0.029 0.000 0.834 46 D CB -0.361 40.423 40.800 -0.027 0.000 0.955 46 D HN 0.751 nan 8.370 nan 0.000 0.465 47 E N 0.383 120.550 120.200 -0.054 0.000 2.051 47 E HA -0.147 1.988 4.350 -3.692 0.000 0.192 47 E C 2.190 178.736 176.600 -0.091 0.000 0.991 47 E CA 0.667 57.031 56.400 -0.059 0.000 0.799 47 E CB -0.070 29.592 29.700 -0.062 0.000 0.748 47 E HN 0.230 nan 8.360 nan 0.000 0.449 48 L N 0.839 121.960 121.223 -0.170 0.000 2.093 48 L HA -0.132 1.993 4.340 -3.692 0.000 0.208 48 L C 2.253 179.034 176.870 -0.147 0.000 1.085 48 L CA 0.692 55.312 54.840 -0.366 0.000 0.755 48 L CB -0.483 41.164 42.059 -0.686 0.000 0.904 48 L HN 0.158 nan 8.230 nan 0.000 0.435 49 N N 0.350 119.020 118.700 -0.049 0.000 2.331 49 N HA -0.162 2.363 4.740 -3.692 0.000 0.180 49 N C 1.743 177.275 175.510 0.037 0.000 1.019 49 N CA 0.884 53.955 53.050 0.033 0.000 0.881 49 N CB -0.026 38.484 38.487 0.039 0.000 0.972 49 N HN 0.341 nan 8.380 nan 0.000 0.435 50 K N 1.208 121.616 120.400 0.014 0.000 2.097 50 K HA -0.158 1.947 4.320 -3.692 0.000 0.205 50 K C 1.786 178.408 176.600 0.036 0.000 1.050 50 K CA 1.154 57.453 56.287 0.019 0.000 0.938 50 K CB 0.122 32.625 32.500 0.005 0.000 0.718 50 K HN -0.049 nan 8.250 nan 0.000 0.442 51 E N 0.544 120.775 120.200 0.052 0.000 2.047 51 E HA -0.081 2.054 4.350 -3.692 0.000 0.191 51 E C -0.223 176.443 176.600 0.109 0.000 0.987 51 E CA 1.257 57.713 56.400 0.094 0.000 0.799 51 E CB 0.319 30.112 29.700 0.155 0.000 0.752 51 E HN 0.108 nan 8.360 nan 0.000 0.449 52 R N 0.248 120.837 120.500 0.148 0.000 2.510 52 R HA 0.260 2.385 4.340 -3.692 0.000 0.294 52 R C -1.025 175.341 176.300 0.109 0.000 1.056 52 R CA -0.155 56.010 56.100 0.109 0.000 0.918 52 R CB 1.844 32.194 30.300 0.083 0.000 1.187 52 R HN 0.162 nan 8.270 nan 0.000 0.437 53 S N 2.496 118.240 115.700 0.073 0.000 2.560 53 S HA 0.033 2.288 4.470 -3.692 0.000 0.284 53 S C 0.525 175.181 174.600 0.095 0.000 1.327 53 S CA -0.328 57.916 58.200 0.073 0.000 1.055 53 S CB 0.419 63.650 63.200 0.052 0.000 0.868 53 S HN 0.753 nan 8.310 nan 0.000 0.506 54 N N 0.049 118.818 118.700 0.115 0.000 2.754 54 N HA -0.145 2.380 4.740 -3.692 0.000 0.248 54 N C 0.548 176.206 175.510 0.248 0.000 1.093 54 N CA 1.453 54.602 53.050 0.165 0.000 0.699 54 N CB -2.158 36.410 38.487 0.135 0.000 1.016 54 N HN 1.045 nan 8.380 nan 0.000 0.552 55 T N -4.512 110.175 114.554 0.223 0.000 3.040 55 T HA 0.633 2.768 4.350 -3.692 0.000 0.266 55 T C 0.361 175.200 174.700 0.232 0.000 1.005 55 T CA 0.397 62.596 62.100 0.166 0.000 0.906 55 T CB 0.802 69.777 68.868 0.177 0.000 1.082 55 T HN 0.494 nan 8.240 nan 0.000 0.531 56 A N 1.281 124.284 122.820 0.305 0.000 2.427 56 A HA 0.794 2.899 4.320 -3.692 0.000 0.298 56 A C -0.604 177.135 177.584 0.258 0.000 1.036 56 A CA -0.705 51.495 52.037 0.271 0.000 0.701 56 A CB 1.778 20.826 19.000 0.079 0.000 1.250 56 A HN 0.974 nan 8.150 nan 0.000 0.412 57 V N 0.228 120.299 119.914 0.262 0.000 3.102 57 V HA 0.952 2.857 4.120 -3.692 0.000 0.312 57 V C -0.078 176.096 176.094 0.133 0.000 1.135 57 V CA -0.476 61.904 62.300 0.132 0.000 1.022 57 V CB 1.247 33.082 31.823 0.020 0.000 1.056 57 V HN 1.785 nan 8.190 nan 0.000 0.436 58 V N -0.638 119.347 119.914 0.119 0.000 2.881 58 V HA 0.904 2.809 4.120 -3.692 0.000 0.316 58 V C -0.237 175.966 176.094 0.182 0.000 1.070 58 V CA -0.451 61.959 62.300 0.183 0.000 0.976 58 V CB 1.283 33.231 31.823 0.209 0.000 1.038 58 V HN 1.600 nan 8.190 nan 0.000 0.446 59 C N 4.086 123.502 119.300 0.193 0.000 2.607 59 C HA 0.503 2.748 4.460 -3.692 0.000 0.350 59 C C -0.656 174.250 174.990 -0.140 0.000 1.101 59 C CA -0.248 58.816 59.018 0.076 0.000 1.282 59 C CB 1.135 28.939 27.740 0.107 0.000 1.825 59 C HN 1.118 nan 8.230 nan 0.000 0.460 60 Q N 3.299 122.913 119.800 -0.310 0.000 2.256 60 Q HA 0.735 2.860 4.340 -3.692 0.000 0.254 60 Q C -0.624 175.248 176.000 -0.213 0.000 0.916 60 Q CA 0.165 55.557 55.803 -0.684 0.000 0.932 60 Q CB 1.793 30.151 28.738 -0.633 0.000 1.207 60 Q HN 1.053 nan 8.270 nan 0.000 0.426 61 A N 3.635 126.399 122.820 -0.093 0.000 2.577 61 A HA 0.302 2.407 4.320 -3.692 0.000 0.297 61 A C -1.492 176.171 177.584 0.131 0.000 1.060 61 A CA -0.783 51.305 52.037 0.085 0.000 0.697 61 A CB 1.360 20.428 19.000 0.113 0.000 1.281 61 A HN 0.680 nan 8.150 nan 0.000 0.402 62 D N 1.518 121.918 120.400 0.000 0.000 2.312 62 D HA 0.406 2.830 4.640 -3.692 0.000 0.252 62 D C 0.348 176.552 176.300 -0.160 0.000 1.150 62 D CA 0.011 53.841 54.000 -0.283 0.000 0.870 62 D CB 0.862 41.562 40.800 -0.167 0.000 1.153 62 D HN 0.398 nan 8.370 nan 0.000 0.457 63 L N 2.815 123.926 121.223 -0.188 0.000 2.769 63 L HA 0.136 2.261 4.340 -3.692 0.000 0.240 63 L C 0.805 177.632 176.870 -0.072 0.000 1.163 63 L CA -0.189 54.588 54.840 -0.105 0.000 0.962 63 L CB 0.123 42.120 42.059 -0.103 0.000 1.258 63 L HN 0.265 nan 8.230 nan 0.000 0.513 64 T N 0.922 115.424 114.554 -0.085 0.000 2.946 64 T HA -0.089 2.046 4.350 -3.692 0.000 0.311 64 T C 0.543 175.236 174.700 -0.012 0.000 1.063 64 T CA 0.175 62.257 62.100 -0.030 0.000 1.139 64 T CB 0.381 69.239 68.868 -0.017 0.000 0.994 64 T HN 0.278 nan 8.240 nan 0.000 0.547 65 N N 1.548 120.251 118.700 0.004 0.000 2.458 65 N HA 0.183 2.708 4.740 -3.692 0.000 0.258 65 N C -0.261 175.255 175.510 0.010 0.000 1.219 65 N CA 0.035 53.090 53.050 0.009 0.000 0.902 65 N CB 0.326 38.819 38.487 0.010 0.000 1.076 65 N HN 0.785 nan 8.380 nan 0.000 0.455 66 S N 1.857 117.563 115.700 0.011 0.000 2.643 66 S HA 0.124 2.379 4.470 -3.692 0.000 0.266 66 S C 0.167 174.775 174.600 0.013 0.000 1.130 66 S CA -0.958 57.248 58.200 0.011 0.000 0.817 66 S CB 0.692 63.897 63.200 0.009 0.000 1.107 66 S HN 0.662 nan 8.310 nan 0.000 0.471 67 N N -0.044 118.663 118.700 0.012 0.000 2.453 67 N HA -0.072 2.453 4.740 -3.692 0.000 0.183 67 N C 1.617 177.133 175.510 0.011 0.000 1.041 67 N CA 1.622 54.679 53.050 0.012 0.000 0.900 67 N CB -0.156 38.337 38.487 0.010 0.000 0.961 67 N HN 0.662 nan 8.380 nan 0.000 0.443 68 V N -1.669 118.250 119.914 0.009 0.000 3.647 68 V HA 0.086 1.991 4.120 -3.692 0.000 0.279 68 V C 1.877 177.974 176.094 0.004 0.000 1.314 68 V CA 0.183 62.487 62.300 0.007 0.000 1.125 68 V CB -0.204 31.622 31.823 0.006 0.000 0.907 68 V HN 0.020 nan 8.190 nan 0.000 0.434 69 L N 1.570 122.797 121.223 0.006 0.000 2.046 69 L HA 0.092 2.217 4.340 -3.692 0.000 0.208 69 L C -0.041 176.830 176.870 0.003 0.000 1.077 69 L CA 2.458 57.299 54.840 0.002 0.000 0.747 69 L CB -1.501 40.563 42.059 0.008 0.000 0.896 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 P HA -0.169 nan 4.420 nan 0.000 0.215 70 P C 1.570 178.865 177.300 -0.009 0.000 1.153 70 P CA 2.079 65.183 63.100 0.006 0.000 0.853 70 P CB -0.199 31.512 31.700 0.018 0.000 0.788 71 A N -0.714 122.103 122.820 -0.005 0.000 1.902 71 A HA -0.176 1.929 4.320 -3.692 0.000 0.217 71 A C 2.355 179.934 177.584 -0.008 0.000 1.181 71 A CA 2.169 54.201 52.037 -0.008 0.000 0.623 71 A CB -1.565 17.433 19.000 -0.004 0.000 0.818 71 A HN 0.122 nan 8.150 nan 0.000 0.443 72 S N -0.896 114.799 115.700 -0.008 0.000 2.368 72 S HA -0.199 2.055 4.470 -3.692 0.000 0.225 72 S C 1.930 176.519 174.600 -0.018 0.000 1.030 72 S CA 1.485 59.678 58.200 -0.010 0.000 0.999 72 S CB -0.659 62.533 63.200 -0.014 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.235 120.519 119.300 -0.027 0.000 2.457 73 C HA 0.010 2.255 4.460 -3.692 0.000 0.278 73 C C 2.684 177.664 174.990 -0.017 0.000 1.309 73 C CA 0.428 59.424 59.018 -0.036 0.000 1.735 73 C CB -1.127 26.585 27.740 -0.046 0.000 1.992 73 C HN 0.690 nan 8.230 nan 0.000 0.493 74 E N 1.201 121.390 120.200 -0.018 0.000 2.118 74 E HA -0.282 1.853 4.350 -3.692 0.000 0.195 74 E C 2.003 178.607 176.600 0.007 0.000 0.992 74 E CA 1.626 58.018 56.400 -0.012 0.000 0.804 74 E CB -0.099 29.585 29.700 -0.026 0.000 0.741 74 E HN 0.609 nan 8.360 nan 0.000 0.458 75 E N 0.653 120.856 120.200 0.006 0.000 2.106 75 E HA -0.142 1.993 4.350 -3.692 0.000 0.192 75 E C 1.859 178.480 176.600 0.036 0.000 0.984 75 E CA 1.137 57.547 56.400 0.017 0.000 0.806 75 E CB -0.239 29.466 29.700 0.010 0.000 0.750 75 E HN 0.420 nan 8.360 nan 0.000 0.458 76 I N 0.322 120.912 120.570 0.033 0.000 2.179 76 I HA -0.248 1.707 4.170 -3.692 0.000 0.242 76 I C 1.888 178.057 176.117 0.088 0.000 1.088 76 I CA 0.656 61.986 61.300 0.052 0.000 1.357 76 I CB -0.269 37.739 38.000 0.014 0.000 1.051 76 I HN 0.201 nan 8.210 nan 0.000 0.409 77 I N 0.788 121.420 120.570 0.103 0.000 2.252 77 I HA -0.248 1.707 4.170 -3.692 0.000 0.245 77 I C 2.190 178.461 176.117 0.256 0.000 1.102 77 I CA 1.511 62.923 61.300 0.188 0.000 1.385 77 I CB -1.647 36.467 38.000 0.191 0.000 1.064 77 I HN 0.310 nan 8.210 nan 0.000 0.414 78 N N 1.089 119.885 118.700 0.160 0.000 2.149 78 N HA -0.162 2.363 4.740 -3.692 0.000 0.188 78 N C 2.093 177.689 175.510 0.143 0.000 1.019 78 N CA 1.718 54.857 53.050 0.149 0.000 0.857 78 N CB -0.387 38.127 38.487 0.045 0.000 0.997 78 N HN 0.469 nan 8.380 nan 0.000 0.426 79 S N -0.332 115.420 115.700 0.087 0.000 2.383 79 S HA -0.158 2.097 4.470 -3.692 0.000 0.229 79 S C 2.456 177.048 174.600 -0.014 0.000 1.030 79 S CA 1.117 59.335 58.200 0.030 0.000 1.002 79 S CB -0.961 62.255 63.200 0.027 0.000 0.829 79 S HN 0.470 nan 8.310 nan 0.000 0.467 80 C N 0.500 119.827 119.300 0.045 0.000 2.446 80 C HA 0.108 2.353 4.460 -3.692 0.000 0.277 80 C C 2.312 177.250 174.990 -0.087 0.000 1.275 80 C CA 0.695 59.713 59.018 -0.000 0.000 1.727 80 C CB -1.887 25.880 27.740 0.044 0.000 2.010 80 C HN 0.634 nan 8.230 nan 0.000 0.486 81 F N 1.113 121.068 119.950 0.009 0.000 2.134 81 F HA -0.059 2.254 4.527 -3.691 0.000 0.299 81 F C 2.696 178.471 175.800 -0.042 0.000 1.097 81 F CA 1.699 59.697 58.000 -0.003 0.000 1.264 81 F CB -0.476 38.513 39.000 -0.019 0.000 1.001 81 F HN 0.170 nan 8.300 nan 0.000 0.479 82 R N -0.095 120.460 120.500 0.092 0.000 2.092 82 R HA -0.093 2.032 4.340 -3.692 0.000 0.231 82 R C 2.389 178.619 176.300 -0.116 0.000 1.119 82 R CA 1.180 57.279 56.100 -0.002 0.000 0.970 82 R CB -0.746 29.546 30.300 -0.013 0.000 0.864 82 R HN 0.295 nan 8.270 nan 0.000 0.440 83 A N 0.081 122.720 122.820 -0.303 0.000 1.897 83 A HA -0.034 2.071 4.320 -3.692 0.000 0.215 83 A C 1.489 178.742 177.584 -0.553 0.000 1.181 83 A CA 1.027 52.672 52.037 -0.653 0.000 0.620 83 A CB -0.105 18.094 19.000 -1.336 0.000 0.821 83 A HN 0.309 nan 8.150 nan 0.000 0.443 84 F N -2.584 117.362 119.950 -0.005 0.000 2.817 84 F HA 0.380 2.694 4.527 -3.690 0.000 0.333 84 F C 1.664 177.438 175.800 -0.043 0.000 1.085 84 F CA 0.293 58.275 58.000 -0.029 0.000 1.170 84 F CB 0.860 39.829 39.000 -0.051 0.000 1.066 84 F HN 0.367 nan 8.300 nan 0.000 0.564 85 G N 2.177 111.039 108.800 0.102 0.000 2.162 85 G HA2 -0.287 1.458 3.960 -3.692 0.000 0.260 85 G HA3 -0.287 1.458 3.960 -3.692 0.000 0.260 85 G C 0.138 175.083 174.900 0.075 0.000 0.976 85 G CA 0.389 45.561 45.100 0.119 0.000 0.655 85 G HN 0.532 nan 8.290 nan 0.000 0.533 86 R N -2.411 117.955 120.500 -0.224 0.000 2.728 86 R HA 0.649 2.774 4.340 -3.692 0.000 0.274 86 R C -1.528 174.277 176.300 -0.826 0.000 1.032 86 R CA -0.443 55.375 56.100 -0.470 0.000 0.866 86 R CB 0.830 31.053 30.300 -0.129 0.000 1.263 86 R HN 0.783 nan 8.270 nan 0.000 0.475 87 C N 1.711 120.541 119.300 -0.783 0.000 2.679 87 C HA 0.399 2.644 4.460 -3.692 0.000 0.354 87 C C -0.420 174.526 174.990 -0.074 0.000 1.067 87 C CA -0.319 58.456 59.018 -0.405 0.000 1.317 87 C CB 0.432 27.873 27.740 -0.498 0.000 1.843 87 C HN 1.028 nan 8.230 nan 0.000 0.459 88 D N 2.105 122.581 120.400 0.126 0.000 2.324 88 D HA 0.220 2.644 4.640 -3.692 0.000 0.212 88 D C 0.068 176.609 176.300 0.400 0.000 0.984 88 D CA 0.715 54.861 54.000 0.242 0.000 0.885 88 D CB 0.583 41.505 40.800 0.204 0.000 0.996 88 D HN 0.377 nan 8.370 nan 0.000 0.505 89 V N 1.204 121.304 119.914 0.310 0.000 2.760 89 V HA 0.422 2.327 4.120 -3.692 0.000 0.309 89 V C -1.493 174.586 176.094 -0.024 0.000 1.077 89 V CA -0.993 61.344 62.300 0.062 0.000 0.910 89 V CB 2.637 34.396 31.823 -0.106 0.000 1.008 89 V HN -0.044 nan 8.190 nan 0.000 0.424 90 L N 5.885 126.936 121.223 -0.287 0.000 2.356 90 L HA 0.804 2.929 4.340 -3.692 0.000 0.277 90 L C -0.931 175.807 176.870 -0.221 0.000 0.996 90 L CA -0.142 54.540 54.840 -0.262 0.000 0.822 90 L CB 1.971 43.752 42.059 -0.463 0.000 1.256 90 L HN 0.422 nan 8.230 nan 0.000 0.413 91 V N 5.031 124.864 119.914 -0.136 0.000 2.350 91 V HA 0.461 2.365 4.120 -3.692 0.000 0.285 91 V C -0.281 175.766 176.094 -0.080 0.000 1.014 91 V CA -0.709 61.525 62.300 -0.110 0.000 0.831 91 V CB 1.289 33.058 31.823 -0.090 0.000 1.000 91 V HN 0.720 nan 8.190 nan 0.000 0.433 92 N N 3.966 122.615 118.700 -0.085 0.000 2.602 92 N HA 0.130 2.655 4.740 -3.692 0.000 0.238 92 N C 0.667 176.154 175.510 -0.038 0.000 1.084 92 N CA 0.099 53.111 53.050 -0.064 0.000 0.952 92 N CB 0.983 39.428 38.487 -0.070 0.000 1.244 92 N HN 0.798 nan 8.380 nan 0.000 0.512 93 N N 1.329 120.021 118.700 -0.014 0.000 2.516 93 N HA 0.069 2.594 4.740 -3.692 0.000 0.197 93 N C 0.237 175.768 175.510 0.036 0.000 1.064 93 N CA -0.163 52.891 53.050 0.007 0.000 0.866 93 N CB 0.289 38.784 38.487 0.013 0.000 1.255 93 N HN 0.374 nan 8.380 nan 0.000 0.447 94 A N 0.253 123.108 122.820 0.059 0.000 2.531 94 A HA 0.411 2.516 4.320 -3.692 0.000 0.236 94 A C -0.001 177.633 177.584 0.083 0.000 1.062 94 A CA 0.452 52.548 52.037 0.099 0.000 0.760 94 A CB -0.089 18.992 19.000 0.135 0.000 0.995 94 A HN 0.300 nan 8.150 nan 0.000 0.501 95 S N 0.797 116.565 115.700 0.114 0.000 2.582 95 S HA 0.551 2.806 4.470 -3.692 0.000 0.287 95 S C -0.538 174.173 174.600 0.186 0.000 1.146 95 S CA 0.032 58.316 58.200 0.139 0.000 0.941 95 S CB 0.587 63.872 63.200 0.142 0.000 1.115 95 S HN 2.050 nan 8.310 nan 0.000 0.458 96 A N 3.658 126.594 122.820 0.194 0.000 2.354 96 A HA 0.803 2.908 4.320 -3.692 0.000 0.269 96 A C -0.692 177.045 177.584 0.255 0.000 1.109 96 A CA -0.317 51.851 52.037 0.218 0.000 0.800 96 A CB 0.119 19.221 19.000 0.171 0.000 1.045 96 A HN 1.375 nan 8.150 nan 0.000 0.489 97 F N 3.516 123.479 119.950 0.022 0.000 2.915 97 F HA 0.565 2.879 4.527 -3.689 0.000 0.350 97 F C -1.467 174.388 175.800 0.093 0.000 1.248 97 F CA -0.528 57.414 58.000 -0.097 0.000 1.084 97 F CB 1.090 39.957 39.000 -0.221 0.000 1.391 97 F HN 0.766 nan 8.300 nan 0.000 0.548 98 Y N 3.999 124.096 120.300 -0.339 0.000 2.662 98 Y HA 0.713 3.048 4.550 -3.691 0.000 0.334 98 Y C -3.280 172.109 175.900 -0.851 0.000 1.185 98 Y CA -2.991 54.830 58.100 -0.465 0.000 1.074 98 Y CB 0.481 38.809 38.460 -0.220 0.000 1.330 98 Y HN 0.227 nan 8.280 nan 0.000 0.458 99 P HA 0.266 nan 4.420 nan 0.000 0.278 99 P C -0.461 176.612 177.300 -0.378 0.000 1.238 99 P CA -0.187 62.218 63.100 -1.158 0.000 0.794 99 P CB 1.371 32.510 31.700 -0.935 0.000 0.955 100 T N -1.304 113.068 114.554 -0.303 0.000 3.305 100 T HA 0.412 2.547 4.350 -3.692 0.000 0.348 100 T C -2.753 171.897 174.700 -0.084 0.000 1.394 100 T CA -2.241 59.796 62.100 -0.105 0.000 1.549 100 T CB -0.094 68.746 68.868 -0.047 0.000 0.962 100 T HN 0.102 nan 8.240 nan 0.000 0.609 101 P HA 0.230 nan 4.420 nan 0.000 0.266 101 P C 0.932 178.220 177.300 -0.020 0.000 1.195 101 P CA -0.504 62.570 63.100 -0.044 0.000 0.768 101 P CB 0.850 32.526 31.700 -0.039 0.000 0.838 102 L N 1.709 122.929 121.223 -0.006 0.000 2.156 102 L HA -0.001 2.124 4.340 -3.692 0.000 0.208 102 L C 1.005 177.875 176.870 -0.001 0.000 1.095 102 L CA 0.814 55.654 54.840 -0.000 0.000 0.770 102 L CB -0.236 41.827 42.059 0.007 0.000 0.914 102 L HN 0.259 nan 8.230 nan 0.000 0.439 103 V N -4.019 115.894 119.914 -0.001 0.000 2.735 103 V HA 0.373 2.277 4.120 -3.692 0.000 0.310 103 V C 0.024 176.116 176.094 -0.004 0.000 1.061 103 V CA -1.247 61.052 62.300 -0.001 0.000 0.913 103 V CB 1.452 33.277 31.823 0.003 0.000 1.005 103 V HN 0.095 nan 8.190 nan 0.000 0.428 114 K N 2.116 122.477 120.400 -0.066 0.000 2.326 114 K HA 0.417 2.522 4.320 -3.692 0.000 0.275 114 K C 1.038 177.628 176.600 -0.017 0.000 1.018 114 K CA 0.190 56.452 56.287 -0.043 0.000 0.962 114 K CB 0.874 33.338 32.500 -0.061 0.000 0.953 114 K HN 0.294 nan 8.250 nan 0.000 0.475 115 T N -1.316 113.238 114.554 -0.001 0.000 2.856 115 T HA -0.014 2.121 4.350 -3.692 0.000 0.306 115 T C 1.256 175.968 174.700 0.020 0.000 1.062 115 T CA -0.799 61.305 62.100 0.006 0.000 1.083 115 T CB 1.180 70.053 68.868 0.008 0.000 0.984 115 T HN 0.317 nan 8.240 nan 0.000 0.542 116 V N 1.760 121.685 119.914 0.018 0.000 2.407 116 V HA -0.138 1.767 4.120 -3.692 0.000 0.248 116 V C 2.791 178.904 176.094 0.031 0.000 1.055 116 V CA 2.323 64.639 62.300 0.027 0.000 1.049 116 V CB -0.977 30.856 31.823 0.016 0.000 0.662 116 V HN 1.022 nan 8.190 nan 0.000 0.455 117 E N -0.883 119.331 120.200 0.023 0.000 2.153 117 E HA -0.213 1.922 4.350 -3.692 0.000 0.194 117 E C 1.984 178.604 176.600 0.034 0.000 0.988 117 E CA 1.916 58.330 56.400 0.023 0.000 0.811 117 E CB -1.027 28.682 29.700 0.015 0.000 0.746 117 E HN 0.578 nan 8.360 nan 0.000 0.466 118 T N 1.545 116.124 114.554 0.041 0.000 2.857 118 T HA -0.106 2.029 4.350 -3.692 0.000 0.266 118 T C 1.937 176.696 174.700 0.098 0.000 1.048 118 T CA 1.479 63.613 62.100 0.058 0.000 1.139 118 T CB -0.086 68.811 68.868 0.047 0.000 0.874 118 T HN 0.276 nan 8.240 nan 0.000 0.455 119 Q N 0.351 120.220 119.800 0.116 0.000 2.084 119 Q HA -0.057 2.068 4.340 -3.692 0.000 0.202 119 Q C 2.552 178.611 176.000 0.098 0.000 0.978 119 Q CA 1.059 56.976 55.803 0.189 0.000 0.844 119 Q CB -0.418 28.439 28.738 0.200 0.000 0.898 119 Q HN 0.322 nan 8.270 nan 0.000 0.426 120 V N 1.232 121.179 119.914 0.057 0.000 2.255 120 V HA -0.336 1.569 4.120 -3.692 0.000 0.247 120 V C 2.320 178.431 176.094 0.028 0.000 1.051 120 V CA 2.011 64.328 62.300 0.028 0.000 1.018 120 V CB -1.064 30.769 31.823 0.017 0.000 0.641 120 V HN 0.439 nan 8.190 nan 0.000 0.445 121 A N -0.628 122.215 122.820 0.038 0.000 1.908 121 A HA -0.261 1.844 4.320 -3.692 0.000 0.218 121 A C 2.185 179.793 177.584 0.041 0.000 1.181 121 A CA 2.081 54.138 52.037 0.033 0.000 0.627 121 A CB -0.468 18.553 19.000 0.034 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.445 122 E N -0.437 119.807 120.200 0.073 0.000 2.046 122 E HA -0.072 2.062 4.350 -3.692 0.000 0.190 122 E C 2.032 178.664 176.600 0.054 0.000 0.982 122 E CA 1.091 57.546 56.400 0.092 0.000 0.800 122 E CB -0.230 29.589 29.700 0.199 0.000 0.756 122 E HN 0.602 nan 8.360 nan 0.000 0.449 123 L N 0.722 121.953 121.223 0.013 0.000 2.072 123 L HA -0.125 1.999 4.340 -3.692 0.000 0.205 123 L C 2.298 179.167 176.870 -0.000 0.000 1.079 123 L CA 0.470 55.295 54.840 -0.025 0.000 0.752 123 L CB -0.169 41.828 42.059 -0.104 0.000 0.906 123 L HN 0.182 nan 8.230 nan 0.000 0.436 124 I N -0.138 120.429 120.570 -0.004 0.000 2.406 124 I HA -0.062 1.893 4.170 -3.692 0.000 0.249 124 I C 2.606 178.721 176.117 -0.004 0.000 1.122 124 I CA 1.300 62.593 61.300 -0.012 0.000 1.431 124 I CB -1.921 36.070 38.000 -0.016 0.000 1.087 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 G N 1.480 110.284 108.800 0.006 0.000 2.453 125 G HA2 -0.282 1.463 3.960 -3.692 0.000 0.215 125 G HA3 -0.282 1.463 3.960 -3.692 0.000 0.215 125 G C 1.748 176.652 174.900 0.007 0.000 1.201 125 G CA 1.892 46.997 45.100 0.008 0.000 0.784 125 G HN 0.455 nan 8.290 nan 0.000 0.545 126 T N -0.922 113.641 114.554 0.014 0.000 2.777 126 T HA -0.079 2.056 4.350 -3.692 0.000 0.266 126 T C 2.044 176.753 174.700 0.015 0.000 1.040 126 T CA 1.416 63.527 62.100 0.017 0.000 1.141 126 T CB -0.273 68.626 68.868 0.051 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.191 119.899 118.700 0.013 0.000 2.446 127 N HA 0.281 2.806 4.740 -3.692 0.000 0.179 127 N C 1.594 177.089 175.510 -0.024 0.000 1.054 127 N CA 1.065 54.108 53.050 -0.011 0.000 0.905 127 N CB 0.257 38.716 38.487 -0.047 0.000 0.973 127 N HN 0.668 nan 8.380 nan 0.000 0.448 128 A N -0.131 122.683 122.820 -0.010 0.000 1.786 128 A HA 0.197 2.302 4.320 -3.692 0.000 0.208 128 A C 1.571 179.180 177.584 0.042 0.000 1.787 128 A CA -0.096 51.941 52.037 -0.000 0.000 1.125 128 A CB 0.054 19.039 19.000 -0.025 0.000 1.082 128 A HN -0.049 nan 8.150 nan 0.000 0.534 129 I N 1.393 121.985 120.570 0.036 0.000 2.252 129 I HA -0.084 1.871 4.170 -3.692 0.000 0.245 129 I C 2.874 179.072 176.117 0.135 0.000 1.102 129 I CA 1.561 62.913 61.300 0.087 0.000 1.385 129 I CB -1.605 36.420 38.000 0.043 0.000 1.064 129 I HN 0.357 nan 8.210 nan 0.000 0.414 130 A N 1.454 124.306 122.820 0.054 0.000 1.877 130 A HA -0.108 1.997 4.320 -3.692 0.000 0.216 130 A C 0.265 177.853 177.584 0.007 0.000 1.186 130 A CA 1.623 53.668 52.037 0.014 0.000 0.620 130 A CB -2.018 16.959 19.000 -0.037 0.000 0.822 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 P HA -0.183 nan 4.420 nan 0.000 0.216 131 P C 1.487 178.804 177.300 0.029 0.000 1.153 131 P CA 1.255 64.354 63.100 -0.000 0.000 0.858 131 P CB -0.161 31.540 31.700 0.003 0.000 0.789 132 F N 0.127 120.051 119.950 -0.043 0.000 2.102 132 F HA -0.168 2.143 4.527 -3.693 0.000 0.298 132 F C 1.874 177.659 175.800 -0.024 0.000 1.105 132 F CA 1.550 59.531 58.000 -0.033 0.000 1.239 132 F CB -0.974 38.009 39.000 -0.027 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.112 121.008 121.223 -0.171 0.000 2.093 133 L HA -0.188 1.936 4.340 -3.692 0.000 0.208 133 L C 2.496 179.246 176.870 -0.200 0.000 1.085 133 L CA 0.983 55.666 54.840 -0.262 0.000 0.755 133 L CB -0.762 41.275 42.059 -0.036 0.000 0.904 133 L HN 0.233 nan 8.230 nan 0.000 0.435 134 L N -0.785 120.368 121.223 -0.117 0.000 2.083 134 L HA -0.205 1.920 4.340 -3.692 0.000 0.209 134 L C 2.623 179.458 176.870 -0.059 0.000 1.083 134 L CA 1.448 56.245 54.840 -0.072 0.000 0.752 134 L CB -0.822 41.196 42.059 -0.068 0.000 0.899 134 L HN 0.251 nan 8.230 nan 0.000 0.433 135 T N -0.473 114.004 114.554 -0.128 0.000 2.708 135 T HA -0.272 1.863 4.350 -3.692 0.000 0.266 135 T C 1.838 176.471 174.700 -0.112 0.000 1.037 135 T CA 1.659 63.690 62.100 -0.115 0.000 1.146 135 T CB -0.190 68.596 68.868 -0.137 0.000 0.865 135 T HN 0.286 nan 8.240 nan 0.000 0.435 136 M N 0.968 120.395 119.600 -0.288 0.000 2.080 136 M HA -0.154 2.111 4.480 -3.692 0.000 0.260 136 M C 2.330 178.545 176.300 -0.141 0.000 1.068 136 M CA 1.671 56.802 55.300 -0.281 0.000 1.109 136 M CB -0.195 32.128 32.600 -0.462 0.000 1.342 136 M HN 0.118 nan 8.290 nan 0.000 0.405 137 S N 0.129 115.769 115.700 -0.099 0.000 2.368 137 S HA -0.135 2.120 4.470 -3.692 0.000 0.224 137 S C 1.507 176.120 174.600 0.021 0.000 1.029 137 S CA 1.383 59.556 58.200 -0.045 0.000 0.988 137 S CB -0.597 62.589 63.200 -0.024 0.000 0.838 137 S HN 0.613 nan 8.310 nan 0.000 0.462 138 F N 2.568 122.482 119.950 -0.061 0.000 2.095 138 F HA -0.182 2.131 4.527 -3.690 0.000 0.298 138 F C 2.336 178.110 175.800 -0.042 0.000 1.104 138 F CA 1.329 59.327 58.000 -0.004 0.000 1.232 138 F CB -0.603 38.386 39.000 -0.020 0.000 0.987 138 F HN 0.186 nan 8.300 nan 0.000 0.475 139 A N -0.366 122.509 122.820 0.092 0.000 1.898 139 A HA -0.243 1.862 4.320 -3.692 0.000 0.216 139 A C 2.061 179.499 177.584 -0.243 0.000 1.181 139 A CA 1.687 53.655 52.037 -0.114 0.000 0.620 139 A CB -1.008 17.900 19.000 -0.154 0.000 0.819 139 A HN 0.533 nan 8.150 nan 0.000 0.442 140 Q N -0.279 119.409 119.800 -0.186 0.000 2.124 140 Q HA -0.128 1.997 4.340 -3.692 0.000 0.202 140 Q C 2.004 177.882 176.000 -0.205 0.000 0.977 140 Q CA 1.470 57.164 55.803 -0.183 0.000 0.850 140 Q CB -0.177 28.476 28.738 -0.143 0.000 0.901 140 Q HN 0.471 nan 8.270 nan 0.000 0.429 141 R N -0.260 120.095 120.500 -0.243 0.000 2.237 141 R HA -0.003 2.122 4.340 -3.692 0.000 0.219 141 R C 1.042 177.195 176.300 -0.245 0.000 1.080 141 R CA 0.666 56.559 56.100 -0.344 0.000 0.995 141 R CB 0.159 30.145 30.300 -0.525 0.000 0.875 141 R HN 0.412 nan 8.270 nan 0.000 0.462 142 Q N 0.241 119.911 119.800 -0.217 0.000 2.247 142 Q HA 0.113 2.238 4.340 -3.692 0.000 0.204 142 Q C 0.571 176.530 176.000 -0.067 0.000 0.872 142 Q CA -0.080 55.640 55.803 -0.138 0.000 0.951 142 Q CB 0.705 29.333 28.738 -0.183 0.000 1.099 142 Q HN 0.221 nan 8.270 nan 0.000 0.501 153 N N 2.486 121.216 118.700 0.049 0.000 2.707 153 N HA 0.355 2.880 4.740 -3.692 0.000 0.249 153 N C -1.432 174.138 175.510 0.101 0.000 1.299 153 N CA -0.348 52.738 53.050 0.061 0.000 0.769 153 N CB 0.387 38.900 38.487 0.043 0.000 1.236 153 N HN 0.739 nan 8.380 nan 0.000 0.524 154 L N 1.506 122.803 121.223 0.124 0.000 2.305 154 L HA 0.589 2.713 4.340 -3.692 0.000 0.281 154 L C 0.481 177.445 176.870 0.157 0.000 1.085 154 L CA -0.357 54.608 54.840 0.208 0.000 0.813 154 L CB 1.093 43.305 42.059 0.254 0.000 1.157 154 L HN 0.567 nan 8.230 nan 0.000 0.436 155 S N 3.325 119.093 115.700 0.113 0.000 2.588 155 S HA 0.711 2.966 4.470 -3.692 0.000 0.269 155 S C -1.079 173.385 174.600 -0.225 0.000 1.157 155 S CA -0.912 57.264 58.200 -0.039 0.000 0.824 155 S CB 1.610 64.782 63.200 -0.047 0.000 1.126 155 S HN 0.410 nan 8.310 nan 0.000 0.464 156 I N 1.437 121.853 120.570 -0.256 0.000 2.509 156 I HA 0.618 2.573 4.170 -3.692 0.000 0.293 156 I C -1.138 174.866 176.117 -0.189 0.000 1.020 156 I CA -1.155 59.954 61.300 -0.318 0.000 1.088 156 I CB 2.196 39.977 38.000 -0.365 0.000 1.267 156 I HN 0.513 nan 8.210 nan 0.000 0.430 157 V N 5.115 124.927 119.914 -0.170 0.000 2.444 157 V HA 0.393 2.298 4.120 -3.692 0.000 0.294 157 V C -0.469 175.564 176.094 -0.102 0.000 1.022 157 V CA -0.802 61.428 62.300 -0.116 0.000 0.850 157 V CB 1.692 33.455 31.823 -0.100 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 N N 4.361 123.012 118.700 -0.081 0.000 2.421 158 N HA 0.418 2.943 4.740 -3.692 0.000 0.285 158 N C -0.815 174.661 175.510 -0.056 0.000 1.027 158 N CA -0.584 52.426 53.050 -0.068 0.000 0.918 158 N CB 2.137 40.587 38.487 -0.062 0.000 1.152 158 N HN 0.418 nan 8.380 nan 0.000 0.485 159 L N 2.638 123.832 121.223 -0.049 0.000 2.342 159 L HA 0.231 2.356 4.340 -3.692 0.000 0.285 159 L C 0.659 177.501 176.870 -0.048 0.000 1.095 159 L CA -0.020 54.794 54.840 -0.043 0.000 0.843 159 L CB -0.375 41.664 42.059 -0.034 0.000 1.201 159 L HN 0.555 nan 8.230 nan 0.000 0.445 160 C N 2.515 121.781 119.300 -0.056 0.000 2.123 160 C HA 0.550 2.795 4.460 -3.692 0.000 0.304 160 C C 0.413 175.361 174.990 -0.069 0.000 2.981 160 C CA -0.456 58.517 59.018 -0.074 0.000 1.895 160 C CB 1.641 29.334 27.740 -0.079 0.000 2.561 160 C HN 0.779 nan 8.230 nan 0.000 0.336 161 D N -1.313 119.038 120.400 -0.082 0.000 2.738 161 D HA 0.365 2.790 4.640 -3.692 0.000 0.218 161 D C 0.090 176.350 176.300 -0.066 0.000 1.345 161 D CA -0.134 53.829 54.000 -0.061 0.000 0.943 161 D CB 1.508 42.296 40.800 -0.020 0.000 1.514 161 D HN 0.534 nan 8.370 nan 0.000 0.585 162 A N 3.768 126.557 122.820 -0.051 0.000 2.121 162 A HA -0.069 2.036 4.320 -3.692 0.000 0.218 162 A C 1.474 179.047 177.584 -0.019 0.000 1.154 162 A CA 0.894 52.909 52.037 -0.037 0.000 0.679 162 A CB -0.162 18.823 19.000 -0.026 0.000 0.795 162 A HN 0.550 nan 8.150 nan 0.000 0.458 163 M N 0.330 119.925 119.600 -0.009 0.000 2.475 163 M HA 0.076 2.341 4.480 -3.692 0.000 0.261 163 M C 1.620 177.948 176.300 0.046 0.000 1.177 163 M CA 0.223 55.541 55.300 0.030 0.000 0.979 163 M CB -0.422 32.206 32.600 0.047 0.000 1.482 163 M HN 0.367 nan 8.290 nan 0.000 0.484 164 V N -1.693 118.213 119.914 -0.013 0.000 2.594 164 V HA -0.160 1.745 4.120 -3.692 0.000 0.253 164 V C 1.179 177.354 176.094 0.136 0.000 1.069 164 V CA 1.750 64.032 62.300 -0.029 0.000 1.082 164 V CB -0.651 30.937 31.823 -0.392 0.000 0.680 164 V HN 0.272 nan 8.190 nan 0.000 0.469 165 D N -0.083 120.376 120.400 0.098 0.000 2.339 165 D HA 0.126 2.551 4.640 -3.692 0.000 0.217 165 D C 0.744 177.113 176.300 0.114 0.000 1.050 165 D CA 0.429 54.514 54.000 0.141 0.000 0.856 165 D CB 0.385 41.245 40.800 0.101 0.000 0.922 165 D HN 0.629 nan 8.370 nan 0.000 0.518 166 Q N 0.931 120.796 119.800 0.109 0.000 3.048 166 Q HA 0.211 2.335 4.340 -3.692 0.000 0.337 166 Q C -2.486 173.591 176.000 0.129 0.000 0.845 166 Q CA -1.217 54.651 55.803 0.108 0.000 0.942 166 Q CB 2.283 31.078 28.738 0.095 0.000 1.454 166 Q HN 0.076 nan 8.270 nan 0.000 0.392 167 P HA 0.134 nan 4.420 nan 0.000 0.276 167 P C -0.225 177.175 177.300 0.167 0.000 1.252 167 P CA -0.446 62.755 63.100 0.168 0.000 0.802 167 P CB 0.988 32.811 31.700 0.205 0.000 1.035 168 C N 1.768 121.145 119.300 0.128 0.000 2.642 168 C HA 0.134 2.379 4.460 -3.692 0.000 0.420 168 C C 1.251 176.405 174.990 0.274 0.000 1.349 168 C CA -0.218 58.870 59.018 0.116 0.000 1.821 168 C CB -1.283 26.276 27.740 -0.301 0.000 2.637 168 C HN 0.591 nan 8.230 nan 0.000 0.605 169 M N 4.064 123.827 119.600 0.271 0.000 2.260 169 M HA 0.357 2.622 4.480 -3.692 0.000 0.348 169 M C 0.938 177.440 176.300 0.337 0.000 1.342 169 M CA 1.280 56.731 55.300 0.252 0.000 1.040 169 M CB -0.494 32.215 32.600 0.181 0.000 1.810 169 M HN 1.213 nan 8.290 nan 0.000 0.453 170 A N 4.102 127.053 122.820 0.218 0.000 3.028 170 A HA -0.207 1.897 4.320 -3.692 0.000 0.248 170 A C 0.133 177.711 177.584 -0.011 0.000 1.316 170 A CA 1.131 53.219 52.037 0.086 0.000 1.003 170 A CB -2.737 16.266 19.000 0.004 0.000 1.148 170 A HN 0.791 nan 8.150 nan 0.000 0.828 171 F N 0.641 120.618 119.950 0.046 0.000 2.983 171 F HA 0.329 2.642 4.527 -3.690 0.000 0.307 171 F C 1.684 177.552 175.800 0.114 0.000 1.218 171 F CA 0.673 58.707 58.000 0.057 0.000 1.323 171 F CB 0.345 39.393 39.000 0.081 0.000 0.989 171 F HN 0.172 nan 8.300 nan 0.000 0.509 172 S N 0.195 115.993 115.700 0.164 0.000 2.356 172 S HA -0.159 2.096 4.470 -3.692 0.000 0.223 172 S C 2.248 176.907 174.600 0.100 0.000 1.032 172 S CA 1.259 59.531 58.200 0.121 0.000 1.005 172 S CB -0.191 63.044 63.200 0.057 0.000 0.867 172 S HN 0.461 nan 8.310 nan 0.000 0.449 173 L N -0.172 121.090 121.223 0.065 0.000 2.056 173 L HA -0.129 1.996 4.340 -3.692 0.000 0.207 173 L C 2.340 179.247 176.870 0.062 0.000 1.078 173 L CA 1.542 56.403 54.840 0.034 0.000 0.749 173 L CB -0.557 41.500 42.059 -0.003 0.000 0.901 173 L HN 0.373 nan 8.230 nan 0.000 0.433 174 Y N 0.870 121.181 120.300 0.018 0.000 2.114 174 Y HA -0.352 1.982 4.550 -3.693 0.000 0.282 174 Y C 2.473 178.452 175.900 0.132 0.000 1.165 174 Y CA 2.219 60.374 58.100 0.091 0.000 1.148 174 Y CB -0.481 38.121 38.460 0.236 0.000 0.972 174 Y HN 0.223 nan 8.280 nan 0.000 0.504 175 N N -0.379 118.366 118.700 0.075 0.000 2.188 175 N HA -0.199 2.326 4.740 -3.692 0.000 0.184 175 N C 1.850 177.388 175.510 0.046 0.000 1.018 175 N CA 1.445 54.513 53.050 0.029 0.000 0.858 175 N CB -0.156 38.463 38.487 0.219 0.000 0.989 175 N HN 0.456 nan 8.380 nan 0.000 0.426 176 M N 0.209 119.824 119.600 0.024 0.000 2.080 176 M HA -0.110 2.155 4.480 -3.692 0.000 0.260 176 M C 2.342 178.630 176.300 -0.020 0.000 1.068 176 M CA 1.826 57.128 55.300 0.003 0.000 1.109 176 M CB -0.558 32.033 32.600 -0.015 0.000 1.342 176 M HN 0.222 nan 8.290 nan 0.000 0.405 177 G N 0.337 109.086 108.800 -0.086 0.000 2.418 177 G HA2 -0.189 1.556 3.960 -3.692 0.000 0.217 177 G HA3 -0.189 1.556 3.960 -3.692 0.000 0.217 177 G C 1.680 176.493 174.900 -0.145 0.000 1.158 177 G CA 0.742 45.777 45.100 -0.109 0.000 0.771 177 G HN 0.235 nan 8.290 nan 0.000 0.545 178 K N 0.184 120.422 120.400 -0.270 0.000 2.097 178 K HA -0.014 2.091 4.320 -3.692 0.000 0.205 178 K C 2.074 178.577 176.600 -0.163 0.000 1.050 178 K CA 0.691 56.820 56.287 -0.263 0.000 0.938 178 K CB -0.601 31.653 32.500 -0.411 0.000 0.718 178 K HN 0.439 nan 8.250 nan 0.000 0.442 179 H N 0.470 119.463 119.070 -0.127 0.000 2.353 179 H HA -0.051 2.292 4.556 -3.689 0.000 0.300 179 H C 1.935 177.223 175.328 -0.066 0.000 1.090 179 H CA 1.512 57.514 56.048 -0.076 0.000 1.327 179 H CB 0.132 29.860 29.762 -0.057 0.000 1.383 179 H HN 0.192 nan 8.280 nan 0.000 0.508 180 A N 1.103 123.953 122.820 0.050 0.000 1.940 180 A HA -0.164 1.941 4.320 -3.692 0.000 0.219 180 A C 2.472 180.046 177.584 -0.016 0.000 1.176 180 A CA 1.319 53.357 52.037 0.001 0.000 0.631 180 A CB -0.729 18.256 19.000 -0.025 0.000 0.814 180 A HN 0.288 nan 8.150 nan 0.000 0.446 181 L N -0.188 121.013 121.223 -0.037 0.000 2.083 181 L HA -0.092 2.033 4.340 -3.692 0.000 0.209 181 L C 2.390 179.236 176.870 -0.040 0.000 1.083 181 L CA 1.653 56.469 54.840 -0.040 0.000 0.752 181 L CB -0.427 41.594 42.059 -0.063 0.000 0.899 181 L HN 0.166 nan 8.230 nan 0.000 0.433 182 V N -0.184 119.697 119.914 -0.055 0.000 2.295 182 V HA -0.220 1.685 4.120 -3.692 0.000 0.246 182 V C 2.599 178.683 176.094 -0.017 0.000 1.049 182 V CA 1.809 64.080 62.300 -0.049 0.000 1.024 182 V CB -1.614 30.163 31.823 -0.077 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.156 108.643 108.800 -0.002 0.000 2.418 183 G HA2 -0.260 1.485 3.960 -3.692 0.000 0.217 183 G HA3 -0.260 1.485 3.960 -3.692 0.000 0.217 183 G C 1.588 176.494 174.900 0.010 0.000 1.158 183 G CA 1.151 46.255 45.100 0.006 0.000 0.771 183 G HN 0.447 nan 8.290 nan 0.000 0.545 184 L N 1.066 122.297 121.223 0.014 0.000 2.046 184 L HA -0.022 2.103 4.340 -3.692 0.000 0.208 184 L C 2.888 179.773 176.870 0.025 0.000 1.077 184 L CA 2.659 57.524 54.840 0.042 0.000 0.747 184 L CB -1.058 41.038 42.059 0.062 0.000 0.896 184 L HN 0.187 nan 8.230 nan 0.000 0.432 185 T N -0.543 114.011 114.554 -0.000 0.000 2.684 185 T HA -0.255 1.880 4.350 -3.692 0.000 0.267 185 T C 1.813 176.509 174.700 -0.007 0.000 1.036 185 T CA 2.041 64.132 62.100 -0.014 0.000 1.148 185 T CB -0.253 68.598 68.868 -0.028 0.000 0.863 185 T HN 0.508 nan 8.240 nan 0.000 0.436 186 Q N 0.543 120.341 119.800 -0.002 0.000 2.016 186 Q HA -0.036 2.089 4.340 -3.692 0.000 0.200 186 Q C 2.840 178.847 176.000 0.011 0.000 0.978 186 Q CA 1.451 57.255 55.803 0.001 0.000 0.833 186 Q CB -0.223 28.517 28.738 0.003 0.000 0.895 186 Q HN 0.366 nan 8.270 nan 0.000 0.427 187 S N 0.727 116.440 115.700 0.021 0.000 2.368 187 S HA -0.174 2.081 4.470 -3.692 0.000 0.225 187 S C 2.038 176.665 174.600 0.044 0.000 1.030 187 S CA 1.143 59.364 58.200 0.035 0.000 0.999 187 S CB -0.294 62.933 63.200 0.046 0.000 0.844 187 S HN 0.497 nan 8.310 nan 0.000 0.459 188 A N 1.332 124.178 122.820 0.043 0.000 1.929 188 A HA 0.242 2.347 4.320 -3.692 0.000 0.216 188 A C 2.330 179.930 177.584 0.027 0.000 1.176 188 A CA 1.486 53.546 52.037 0.038 0.000 0.628 188 A CB -0.993 18.020 19.000 0.022 0.000 0.816 188 A HN 0.493 nan 8.150 nan 0.000 0.444 189 A N -0.021 122.805 122.820 0.010 0.000 1.883 189 A HA -0.115 1.990 4.320 -3.692 0.000 0.217 189 A C 2.184 179.775 177.584 0.011 0.000 1.186 189 A CA 1.602 53.639 52.037 0.001 0.000 0.624 189 A CB -0.665 18.325 19.000 -0.016 0.000 0.822 189 A HN 0.471 nan 8.150 nan 0.000 0.444 190 L N -1.147 120.085 121.223 0.015 0.000 2.012 190 L HA -0.217 1.908 4.340 -3.692 0.000 0.210 190 L C 2.736 179.631 176.870 0.041 0.000 1.073 190 L CA 2.059 56.910 54.840 0.019 0.000 0.748 190 L CB -0.348 41.723 42.059 0.019 0.000 0.891 190 L HN 0.613 nan 8.230 nan 0.000 0.431 191 E N -0.049 120.188 120.200 0.062 0.000 2.158 191 E HA -0.123 2.012 4.350 -3.692 0.000 0.191 191 E C 2.109 178.811 176.600 0.168 0.000 0.982 191 E CA 0.504 56.963 56.400 0.098 0.000 0.823 191 E CB 0.189 29.945 29.700 0.092 0.000 0.766 191 E HN 0.466 nan 8.360 nan 0.000 0.468 192 L N -0.039 121.275 121.223 0.151 0.000 2.567 192 L HA 0.225 2.350 4.340 -3.692 0.000 0.225 192 L C 2.354 179.363 176.870 0.232 0.000 1.119 192 L CA 0.280 55.262 54.840 0.238 0.000 0.871 192 L CB -0.047 42.085 42.059 0.122 0.000 1.036 192 L HN 0.135 nan 8.230 nan 0.000 0.459 193 A N 1.629 124.518 122.820 0.115 0.000 1.917 193 A HA -0.151 1.954 4.320 -3.692 0.000 0.219 193 A C -0.066 177.541 177.584 0.039 0.000 1.182 193 A CA 1.760 53.828 52.037 0.053 0.000 0.633 193 A CB -1.714 17.286 19.000 -0.000 0.000 0.819 193 A HN 0.297 nan 8.150 nan 0.000 0.448 194 P HA -0.104 nan 4.420 nan 0.000 0.222 194 P C 0.406 177.585 177.300 -0.202 0.000 1.147 194 P CA 0.939 63.960 63.100 -0.132 0.000 0.790 194 P CB -0.230 31.327 31.700 -0.237 0.000 0.780 195 Y N -1.032 119.278 120.300 0.017 0.000 2.490 195 Y HA 0.324 2.657 4.550 -3.694 0.000 0.281 195 Y C 1.927 177.845 175.900 0.031 0.000 1.174 195 Y CA 0.536 58.649 58.100 0.023 0.000 1.295 195 Y CB -0.635 37.844 38.460 0.032 0.000 1.062 195 Y HN 0.011 nan 8.280 nan 0.000 0.522 196 G N 0.980 109.864 108.800 0.141 0.000 2.148 196 G HA2 -0.312 1.433 3.960 -3.692 0.000 0.254 196 G HA3 -0.312 1.433 3.960 -3.692 0.000 0.254 196 G C 0.003 174.974 174.900 0.119 0.000 0.981 196 G CA 0.092 45.253 45.100 0.100 0.000 0.670 196 G HN 0.354 nan 8.290 nan 0.000 0.528 197 I N 1.180 121.844 120.570 0.157 0.000 2.304 197 I HA 0.362 2.317 4.170 -3.692 0.000 0.291 197 I C 1.003 177.166 176.117 0.077 0.000 1.018 197 I CA -0.694 60.698 61.300 0.153 0.000 1.260 197 I CB 0.798 38.928 38.000 0.216 0.000 1.390 197 I HN 0.036 nan 8.210 nan 0.000 0.475 198 R N 4.888 125.408 120.500 0.033 0.000 2.500 198 R HA 0.683 2.808 4.340 -3.692 0.000 0.275 198 R C -1.026 175.248 176.300 -0.044 0.000 1.051 198 R CA -0.690 55.401 56.100 -0.016 0.000 1.088 198 R CB 1.662 31.940 30.300 -0.036 0.000 1.063 198 R HN 0.340 nan 8.270 nan 0.000 0.511 199 V N 3.042 122.926 119.914 -0.051 0.000 2.524 199 V HA 0.364 2.269 4.120 -3.692 0.000 0.297 199 V C -0.621 175.438 176.094 -0.058 0.000 1.035 199 V CA -0.910 61.350 62.300 -0.067 0.000 0.867 199 V CB 1.488 33.279 31.823 -0.053 0.000 1.004 199 V HN 0.802 nan 8.190 nan 0.000 0.426 200 N N 2.077 120.737 118.700 -0.066 0.000 2.697 200 N HA 0.780 3.305 4.740 -3.692 0.000 0.272 200 N C -0.353 175.128 175.510 -0.049 0.000 1.381 200 N CA -0.386 52.635 53.050 -0.048 0.000 0.797 200 N CB 2.883 41.343 38.487 -0.045 0.000 1.523 200 N HN 0.805 nan 8.380 nan 0.000 0.518 201 G N -0.575 108.206 108.800 -0.033 0.000 2.574 201 G HA2 0.606 2.351 3.960 -3.692 0.000 0.299 201 G HA3 0.606 2.351 3.960 -3.692 0.000 0.299 201 G C -1.432 173.456 174.900 -0.019 0.000 1.298 201 G CA -0.332 44.747 45.100 -0.035 0.000 0.952 201 G HN 0.247 nan 8.290 nan 0.000 0.477 202 V N 0.343 120.243 119.914 -0.025 0.000 2.487 202 V HA 0.708 2.613 4.120 -3.692 0.000 0.298 202 V C 0.084 176.159 176.094 -0.031 0.000 1.028 202 V CA -0.709 61.581 62.300 -0.016 0.000 0.860 202 V CB 1.591 33.407 31.823 -0.011 0.000 0.991 202 V HN 1.174 nan 8.190 nan 0.000 0.427 203 A N 7.173 129.975 122.820 -0.031 0.000 2.508 203 A HA 0.821 2.926 4.320 -3.692 0.000 0.336 203 A C -2.751 174.807 177.584 -0.044 0.000 1.360 203 A CA -1.633 50.378 52.037 -0.043 0.000 0.841 203 A CB 0.538 19.511 19.000 -0.045 0.000 1.136 203 A HN 0.592 nan 8.150 nan 0.000 0.489 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C 0.981 178.237 177.300 -0.073 0.000 1.230 204 P CA 0.264 63.325 63.100 -0.065 0.000 0.788 204 P CB 1.212 32.860 31.700 -0.086 0.000 0.949 205 G N 0.419 109.179 108.800 -0.067 0.000 2.548 205 G HA2 0.191 1.936 3.960 -3.692 0.000 0.221 205 G HA3 0.191 1.936 3.960 -3.692 0.000 0.221 205 G C -0.547 174.281 174.900 -0.121 0.000 1.796 205 G CA 0.048 45.110 45.100 -0.063 0.000 0.889 205 G HN 0.429 nan 8.290 nan 0.000 0.599 206 V N 1.057 120.916 119.914 -0.093 0.000 2.357 206 V HA 0.573 2.478 4.120 -3.692 0.000 0.284 206 V C 0.297 176.326 176.094 -0.109 0.000 1.018 206 V CA -0.242 61.967 62.300 -0.152 0.000 0.841 206 V CB 1.005 32.781 31.823 -0.080 0.000 0.991 206 V HN 0.546 nan 8.190 nan 0.000 0.437 207 S N 4.659 120.273 115.700 -0.143 0.000 3.831 207 S HA 0.588 2.843 4.470 -3.692 0.000 0.222 207 S C 0.000 174.536 174.600 -0.107 0.000 1.036 207 S CA -0.650 57.489 58.200 -0.102 0.000 1.519 207 S CB 0.442 63.584 63.200 -0.096 0.000 1.039 207 S HN 0.517 nan 8.310 nan 0.000 0.690 208 L N 2.627 123.794 121.223 -0.093 0.000 2.534 208 L HA 0.173 2.298 4.340 -3.692 0.000 0.271 208 L C -0.495 176.316 176.870 -0.098 0.000 1.178 208 L CA -0.077 54.718 54.840 -0.074 0.000 0.907 208 L CB -0.255 41.771 42.059 -0.055 0.000 1.164 208 L HN 0.466 nan 8.230 nan 0.000 0.482 209 L N 5.336 126.515 121.223 -0.074 0.000 2.439 209 L HA 0.381 2.506 4.340 -3.692 0.000 0.259 209 L C -1.904 174.946 176.870 -0.034 0.000 1.129 209 L CA -1.795 53.001 54.840 -0.073 0.000 0.803 209 L CB 0.206 42.242 42.059 -0.039 0.000 1.161 209 L HN 0.411 nan 8.230 nan 0.000 0.462 210 P HA 0.032 nan 4.420 nan 0.000 0.271 210 P C 0.783 178.092 177.300 0.016 0.000 1.216 210 P CA -0.298 62.809 63.100 0.011 0.000 0.771 210 P CB 0.777 32.499 31.700 0.036 0.000 0.864 211 V N 2.969 122.891 119.914 0.013 0.000 2.380 211 V HA -0.302 1.603 4.120 -3.692 0.000 0.251 211 V C 2.206 178.312 176.094 0.020 0.000 1.063 211 V CA 2.739 65.047 62.300 0.014 0.000 1.055 211 V CB -1.366 30.462 31.823 0.009 0.000 0.657 211 V HN 0.709 nan 8.190 nan 0.000 0.455 212 A N -1.137 121.698 122.820 0.024 0.000 2.167 212 A HA 0.079 2.184 4.320 -3.692 0.000 0.214 212 A C 1.393 178.998 177.584 0.036 0.000 1.151 212 A CA 0.269 52.322 52.037 0.027 0.000 0.735 212 A CB -0.377 18.639 19.000 0.027 0.000 0.802 212 A HN 0.539 nan 8.150 nan 0.000 0.467 213 M N 1.177 120.803 119.600 0.043 0.000 2.238 213 M HA 0.328 2.593 4.480 -3.692 0.000 0.350 213 M C 0.689 177.022 176.300 0.054 0.000 1.321 213 M CA 0.029 55.364 55.300 0.058 0.000 1.097 213 M CB 0.370 33.011 32.600 0.068 0.000 1.713 213 M HN 0.296 nan 8.290 nan 0.000 0.455 214 G N 3.773 112.607 108.800 0.057 0.000 2.353 214 G HA2 -0.007 1.738 3.960 -3.692 0.000 0.239 214 G HA3 -0.007 1.738 3.960 -3.692 0.000 0.239 214 G C 0.564 175.497 174.900 0.054 0.000 1.295 214 G CA -0.486 44.643 45.100 0.049 0.000 0.884 214 G HN 0.914 nan 8.290 nan 0.000 0.537 215 E N 1.182 121.407 120.200 0.042 0.000 2.171 215 E HA -0.177 1.958 4.350 -3.692 0.000 0.197 215 E C 2.456 179.084 176.600 0.047 0.000 0.997 215 E CA 1.397 57.822 56.400 0.043 0.000 0.810 215 E CB 0.060 29.778 29.700 0.030 0.000 0.738 215 E HN 0.889 nan 8.360 nan 0.000 0.467 216 E N 1.022 121.246 120.200 0.041 0.000 2.106 216 E HA -0.222 1.913 4.350 -3.692 0.000 0.192 216 E C 1.880 178.507 176.600 0.046 0.000 0.984 216 E CA 1.180 57.600 56.400 0.034 0.000 0.806 216 E CB -0.287 29.427 29.700 0.024 0.000 0.750 216 E HN 0.405 nan 8.360 nan 0.000 0.458 217 E N 1.266 121.509 120.200 0.072 0.000 2.076 217 E HA -0.112 2.023 4.350 -3.692 0.000 0.190 217 E C 2.056 178.770 176.600 0.189 0.000 0.979 217 E CA 0.674 57.142 56.400 0.114 0.000 0.807 217 E CB 0.134 29.917 29.700 0.139 0.000 0.761 217 E HN 0.188 nan 8.360 nan 0.000 0.454 218 K N 0.542 121.040 120.400 0.162 0.000 2.063 218 K HA -0.178 1.927 4.320 -3.692 0.000 0.208 218 K C 1.772 178.472 176.600 0.168 0.000 1.048 218 K CA 1.618 58.013 56.287 0.179 0.000 0.928 218 K CB -0.116 32.444 32.500 0.100 0.000 0.713 218 K HN 0.148 nan 8.250 nan 0.000 0.442 219 D N 0.645 121.103 120.400 0.097 0.000 2.218 219 D HA -0.135 2.289 4.640 -3.692 0.000 0.204 219 D C 1.725 178.046 176.300 0.034 0.000 0.976 219 D CA 0.915 54.951 54.000 0.060 0.000 0.853 219 D CB -0.009 40.810 40.800 0.032 0.000 0.939 219 D HN 0.177 nan 8.370 nan 0.000 0.481 220 K N -0.386 120.017 120.400 0.005 0.000 2.057 220 K HA -0.164 1.941 4.320 -3.692 0.000 0.207 220 K C 2.023 178.511 176.600 -0.187 0.000 1.049 220 K CA 1.070 57.285 56.287 -0.121 0.000 0.931 220 K CB -0.160 32.222 32.500 -0.196 0.000 0.714 220 K HN 0.167 nan 8.250 nan 0.000 0.440 221 W N 0.967 122.265 121.300 -0.004 0.000 2.379 221 W HA -0.033 2.412 4.660 -3.692 0.000 0.307 221 W C 2.442 178.952 176.519 -0.016 0.000 1.200 221 W CA 0.899 58.237 57.345 -0.011 0.000 1.297 221 W CB -0.137 29.315 29.460 -0.014 0.000 1.140 221 W HN 0.057 nan 8.180 nan 0.000 0.507 222 R N 0.226 120.850 120.500 0.207 0.000 2.091 222 R HA -0.148 1.977 4.340 -3.692 0.000 0.238 222 R C 2.087 178.424 176.300 0.061 0.000 1.136 222 R CA 1.610 57.778 56.100 0.112 0.000 0.959 222 R CB -0.532 29.814 30.300 0.078 0.000 0.856 222 R HN 0.172 nan 8.270 nan 0.000 0.437 223 R N 0.688 121.205 120.500 0.028 0.000 2.237 223 R HA -0.084 2.041 4.340 -3.692 0.000 0.219 223 R C 1.774 178.064 176.300 -0.017 0.000 1.080 223 R CA 1.018 57.116 56.100 -0.004 0.000 0.995 223 R CB 0.001 30.285 30.300 -0.026 0.000 0.875 223 R HN 0.233 nan 8.270 nan 0.000 0.462 224 K N 0.182 120.576 120.400 -0.011 0.000 2.365 224 K HA 0.029 2.134 4.320 -3.692 0.000 0.199 224 K C 0.306 176.910 176.600 0.007 0.000 1.045 224 K CA 0.430 56.705 56.287 -0.019 0.000 0.962 224 K CB 0.373 32.864 32.500 -0.016 0.000 0.759 224 K HN -0.069 nan 8.250 nan 0.000 0.469 225 V N 3.161 123.092 119.914 0.029 0.000 2.427 225 V HA 0.047 1.952 4.120 -3.692 0.000 0.268 225 V C -1.710 174.387 176.094 0.005 0.000 1.046 225 V CA -1.252 61.063 62.300 0.026 0.000 0.970 225 V CB 1.095 32.941 31.823 0.037 0.000 1.001 225 V HN 0.002 nan 8.190 nan 0.000 0.476 226 P HA -0.103 nan 4.420 nan 0.000 0.215 226 P C 0.553 177.848 177.300 -0.008 0.000 1.153 226 P CA 0.667 63.759 63.100 -0.012 0.000 0.853 226 P CB 0.204 31.894 31.700 -0.016 0.000 0.788 227 L N -0.370 120.851 121.223 -0.004 0.000 2.375 227 L HA 0.458 2.583 4.340 -3.692 0.000 0.276 227 L C 1.084 177.953 176.870 -0.002 0.000 1.162 227 L CA 0.398 55.235 54.840 -0.005 0.000 0.991 227 L CB -1.109 40.946 42.059 -0.007 0.000 1.315 227 L HN 0.289 nan 8.230 nan 0.000 0.431 228 G N 2.597 111.396 108.800 -0.002 0.000 2.175 228 G HA2 -0.270 1.475 3.960 -3.692 0.000 0.244 228 G HA3 -0.270 1.475 3.960 -3.692 0.000 0.244 228 G C 0.587 175.489 174.900 0.004 0.000 0.982 228 G CA -0.060 45.039 45.100 -0.000 0.000 0.641 228 G HN 0.551 nan 8.290 nan 0.000 0.527 229 R N -0.862 119.642 120.500 0.006 0.000 3.333 229 R HA -0.211 1.914 4.340 -3.692 0.000 0.256 229 R C 0.717 177.029 176.300 0.020 0.000 1.010 229 R CA 2.015 58.122 56.100 0.012 0.000 0.680 229 R CB -2.293 28.010 30.300 0.005 0.000 1.102 229 R HN 1.251 nan 8.270 nan 0.000 0.440 230 R N -0.741 119.771 120.500 0.021 0.000 2.739 230 R HA 0.380 2.505 4.340 -3.692 0.000 0.271 230 R C -0.133 176.181 176.300 0.023 0.000 1.010 230 R CA -1.188 54.926 56.100 0.023 0.000 0.897 230 R CB 1.524 31.831 30.300 0.012 0.000 1.236 230 R HN 0.046 nan 8.270 nan 0.000 0.466 231 E N 1.873 122.085 120.200 0.020 0.000 2.392 231 E HA 0.295 2.430 4.350 -3.692 0.000 0.259 231 E C -0.478 176.116 176.600 -0.010 0.000 1.108 231 E CA -0.404 55.998 56.400 0.003 0.000 0.916 231 E CB 0.953 30.647 29.700 -0.010 0.000 0.989 231 E HN 0.647 nan 8.360 nan 0.000 0.432 232 A N 2.338 125.145 122.820 -0.022 0.000 2.477 232 A HA 0.240 2.345 4.320 -3.692 0.000 0.246 232 A C 0.592 178.160 177.584 -0.026 0.000 1.078 232 A CA 0.093 52.116 52.037 -0.024 0.000 0.770 232 A CB -0.123 18.859 19.000 -0.031 0.000 1.011 232 A HN 0.739 nan 8.150 nan 0.000 0.494 233 S N 1.847 117.535 115.700 -0.019 0.000 2.589 233 S HA 0.398 2.653 4.470 -3.692 0.000 0.265 233 S C 1.323 175.910 174.600 -0.022 0.000 1.342 233 S CA -0.118 58.071 58.200 -0.018 0.000 1.005 233 S CB 0.987 64.180 63.200 -0.012 0.000 0.909 233 S HN 1.626 nan 8.310 nan 0.000 0.555 234 A N 1.119 123.927 122.820 -0.021 0.000 1.933 234 A HA -0.062 2.043 4.320 -3.692 0.000 0.218 234 A C 1.998 179.574 177.584 -0.014 0.000 1.175 234 A CA 1.742 53.767 52.037 -0.021 0.000 0.628 234 A CB -1.102 17.887 19.000 -0.018 0.000 0.814 234 A HN 0.903 nan 8.150 nan 0.000 0.444 235 E N -0.080 120.114 120.200 -0.009 0.000 2.106 235 E HA -0.174 1.960 4.350 -3.692 0.000 0.192 235 E C 2.180 178.778 176.600 -0.003 0.000 0.984 235 E CA 1.434 57.832 56.400 -0.003 0.000 0.806 235 E CB -0.262 29.438 29.700 -0.000 0.000 0.750 235 E HN 0.757 nan 8.360 nan 0.000 0.458 236 Q N -0.213 119.582 119.800 -0.008 0.000 2.119 236 Q HA -0.124 2.001 4.340 -3.692 0.000 0.201 236 Q C 1.916 177.911 176.000 -0.009 0.000 0.972 236 Q CA 0.840 56.638 55.803 -0.009 0.000 0.847 236 Q CB -0.009 28.721 28.738 -0.014 0.000 0.903 236 Q HN 0.277 nan 8.270 nan 0.000 0.433 237 I N 0.671 121.232 120.570 -0.014 0.000 2.179 237 I HA -0.224 1.731 4.170 -3.692 0.000 0.242 237 I C 2.356 178.469 176.117 -0.006 0.000 1.088 237 I CA 1.363 62.654 61.300 -0.015 0.000 1.357 237 I CB -1.623 36.361 38.000 -0.027 0.000 1.051 237 I HN 0.120 nan 8.210 nan 0.000 0.409 238 A N 0.593 123.410 122.820 -0.005 0.000 1.978 238 A HA -0.227 1.878 4.320 -3.692 0.000 0.220 238 A C 1.982 179.574 177.584 0.015 0.000 1.170 238 A CA 1.896 53.932 52.037 -0.001 0.000 0.636 238 A CB -0.636 18.363 19.000 -0.001 0.000 0.810 238 A HN 0.368 nan 8.150 nan 0.000 0.448 239 D N 0.064 120.476 120.400 0.020 0.000 2.149 239 D HA -0.096 2.329 4.640 -3.692 0.000 0.198 239 D C 2.186 178.528 176.300 0.071 0.000 0.990 239 D CA 1.545 55.568 54.000 0.037 0.000 0.839 239 D CB -0.325 40.487 40.800 0.019 0.000 0.948 239 D HN 0.456 nan 8.370 nan 0.000 0.460 240 A N 0.385 123.240 122.820 0.059 0.000 1.929 240 A HA -0.078 2.026 4.320 -3.692 0.000 0.216 240 A C 2.516 180.172 177.584 0.119 0.000 1.176 240 A CA 0.837 52.937 52.037 0.105 0.000 0.628 240 A CB -0.507 18.529 19.000 0.059 0.000 0.816 240 A HN 0.135 nan 8.150 nan 0.000 0.444 241 V N 0.654 120.597 119.914 0.048 0.000 2.295 241 V HA -0.245 1.660 4.120 -3.692 0.000 0.246 241 V C 2.419 178.516 176.094 0.004 0.000 1.049 241 V CA 1.693 63.996 62.300 0.005 0.000 1.024 241 V CB -0.689 31.115 31.823 -0.031 0.000 0.648 241 V HN 0.498 nan 8.190 nan 0.000 0.447 242 I N -0.297 120.292 120.570 0.032 0.000 2.208 242 I HA -0.242 1.713 4.170 -3.692 0.000 0.245 242 I C 2.377 178.545 176.117 0.085 0.000 1.097 242 I CA 1.867 63.193 61.300 0.044 0.000 1.363 242 I CB -1.187 36.852 38.000 0.065 0.000 1.051 242 I HN 0.392 nan 8.210 nan 0.000 0.413 243 F N 1.864 121.814 119.950 0.001 0.000 2.095 243 F HA -0.212 4.324 4.527 0.016 0.000 0.298 243 F C 2.347 178.153 175.800 0.010 0.000 1.104 243 F CA 1.664 59.669 58.000 0.009 0.000 1.232 243 F CB -0.603 38.399 39.000 0.005 0.000 0.987 243 F HN -0.067 nan 8.300 nan 0.000 0.475 244 L N 0.128 121.214 121.223 -0.230 0.000 2.141 244 L HA -0.144 1.981 4.340 -3.692 0.000 0.209 244 L C 2.374 179.096 176.870 -0.247 0.000 1.094 244 L CA 1.188 55.832 54.840 -0.327 0.000 0.763 244 L CB -0.678 41.316 42.059 -0.108 0.000 0.908 244 L HN 0.297 nan 8.230 nan 0.000 0.437 245 V N -3.927 115.898 119.914 -0.149 0.000 3.406 245 V HA 0.071 1.976 4.120 -3.692 0.000 0.263 245 V C 1.402 177.475 176.094 -0.035 0.000 1.172 245 V CA 0.236 62.487 62.300 -0.082 0.000 1.140 245 V CB -0.584 31.191 31.823 -0.081 0.000 0.784 245 V HN 0.386 nan 8.190 nan 0.000 0.467 246 S N 0.843 116.488 115.700 -0.091 0.000 2.624 246 S HA 0.492 2.747 4.470 -3.692 0.000 0.263 246 S C 1.478 176.036 174.600 -0.070 0.000 1.287 246 S CA 0.224 58.399 58.200 -0.042 0.000 0.990 246 S CB 0.953 64.141 63.200 -0.019 0.000 0.950 246 S HN 0.651 nan 8.310 nan 0.000 0.561 247 G N 0.291 109.079 108.800 -0.020 0.000 2.535 247 G HA2 -0.060 1.685 3.960 -3.692 0.000 0.218 247 G HA3 -0.060 1.685 3.960 -3.692 0.000 0.218 247 G C 1.081 175.972 174.900 -0.014 0.000 1.122 247 G CA 0.476 45.568 45.100 -0.013 0.000 0.769 247 G HN 0.704 nan 8.290 nan 0.000 0.549 248 S N -0.003 115.684 115.700 -0.022 0.000 2.603 248 S HA 0.343 2.598 4.470 -3.692 0.000 0.220 248 S C 1.691 176.250 174.600 -0.068 0.000 0.967 248 S CA 0.461 58.683 58.200 0.037 0.000 0.920 248 S CB 0.325 63.643 63.200 0.197 0.000 0.773 248 S HN 0.529 nan 8.310 nan 0.000 0.529 249 A N 0.364 123.033 122.820 -0.252 0.000 2.606 249 A HA 0.325 2.430 4.320 -3.692 0.000 0.290 249 A C 1.187 178.701 177.584 -0.117 0.000 1.174 249 A CA -0.352 51.483 52.037 -0.337 0.000 0.958 249 A CB 0.074 18.611 19.000 -0.771 0.000 1.194 249 A HN 0.320 nan 8.150 nan 0.000 0.526 250 Q N -1.515 118.269 119.800 -0.026 0.000 2.488 250 Q HA -0.057 2.068 4.340 -3.692 0.000 0.211 250 Q C 0.749 176.807 176.000 0.097 0.000 0.967 250 Q CA 0.935 56.751 55.803 0.022 0.000 0.926 250 Q CB -0.096 28.662 28.738 0.034 0.000 0.992 250 Q HN 0.805 nan 8.270 nan 0.000 0.506 251 Y N -0.091 120.197 120.300 -0.021 0.000 2.458 251 Y HA 0.239 2.564 4.550 -3.709 0.000 0.256 251 Y C 0.097 175.995 175.900 -0.003 0.000 1.159 251 Y CA -0.301 57.797 58.100 -0.004 0.000 1.261 251 Y CB 0.759 39.225 38.460 0.009 0.000 1.119 251 Y HN -0.106 nan 8.280 nan 0.000 0.524 252 I N 0.996 121.578 120.570 0.020 0.000 2.304 252 I HA 0.239 2.194 4.170 -3.692 0.000 0.291 252 I C 0.039 176.116 176.117 -0.067 0.000 1.018 252 I CA -0.062 61.231 61.300 -0.013 0.000 1.260 252 I CB 1.120 39.123 38.000 0.004 0.000 1.390 252 I HN -0.085 nan 8.210 nan 0.000 0.475 253 T N 3.658 118.163 114.554 -0.083 0.000 2.956 253 T HA 0.536 2.671 4.350 -3.692 0.000 0.312 253 T C 0.379 175.047 174.700 -0.054 0.000 1.151 253 T CA 0.307 62.364 62.100 -0.072 0.000 1.024 253 T CB 1.461 70.278 68.868 -0.086 0.000 1.140 253 T HN 0.939 nan 8.240 nan 0.000 0.473 254 G N 2.472 111.250 108.800 -0.038 0.000 2.143 254 G HA2 -0.201 1.544 3.960 -3.692 0.000 0.248 254 G HA3 -0.201 1.544 3.960 -3.692 0.000 0.248 254 G C 0.104 174.996 174.900 -0.015 0.000 0.991 254 G CA 0.399 45.484 45.100 -0.025 0.000 0.689 254 G HN 0.950 nan 8.290 nan 0.000 0.522 255 S N -0.332 115.362 115.700 -0.009 0.000 2.525 255 S HA 0.747 3.002 4.470 -3.692 0.000 0.290 255 S C 0.171 174.774 174.600 0.005 0.000 1.152 255 S CA -0.464 57.740 58.200 0.008 0.000 1.072 255 S CB 1.612 64.831 63.200 0.032 0.000 1.027 255 S HN 0.371 nan 8.310 nan 0.000 0.500 256 I N 3.196 123.769 120.570 0.004 0.000 2.382 256 I HA 0.378 2.333 4.170 -3.692 0.000 0.286 256 I C -0.761 175.361 176.117 0.008 0.000 1.002 256 I CA -0.387 60.911 61.300 -0.003 0.000 1.135 256 I CB 1.129 39.116 38.000 -0.023 0.000 1.288 256 I HN 0.451 nan 8.210 nan 0.000 0.448 257 I N 6.767 127.349 120.570 0.020 0.000 2.301 257 I HA 0.207 2.162 4.170 -3.692 0.000 0.292 257 I C 0.345 176.465 176.117 0.004 0.000 1.046 257 I CA -0.594 60.721 61.300 0.025 0.000 1.282 257 I CB 0.451 38.485 38.000 0.057 0.000 1.409 257 I HN 0.445 nan 8.210 nan 0.000 0.484 258 K N 5.223 125.620 120.400 -0.004 0.000 2.412 258 K HA 0.268 2.373 4.320 -3.692 0.000 0.281 258 K C -0.521 176.071 176.600 -0.014 0.000 1.027 258 K CA -0.134 56.145 56.287 -0.013 0.000 0.989 258 K CB 1.184 33.677 32.500 -0.012 0.000 0.935 258 K HN 0.371 nan 8.250 nan 0.000 0.475 259 V N 4.291 124.193 119.914 -0.019 0.000 2.313 259 V HA 0.045 1.950 4.120 -3.692 0.000 0.262 259 V C -0.197 175.883 176.094 -0.023 0.000 1.011 259 V CA -0.427 61.861 62.300 -0.021 0.000 0.858 259 V CB 0.390 32.201 31.823 -0.020 0.000 1.104 259 V HN 0.898 nan 8.190 nan 0.000 0.456 260 D N 1.398 121.787 120.400 -0.018 0.000 2.539 260 D HA 0.149 2.574 4.640 -3.692 0.000 0.232 260 D C 1.364 177.661 176.300 -0.005 0.000 1.256 260 D CA 0.437 54.429 54.000 -0.013 0.000 0.810 260 D CB 0.701 41.495 40.800 -0.010 0.000 1.090 260 D HN 0.594 nan 8.370 nan 0.000 0.519 261 G N 0.576 109.371 108.800 -0.008 0.000 2.187 261 G HA2 -0.121 1.624 3.960 -3.692 0.000 0.261 261 G HA3 -0.121 1.624 3.960 -3.692 0.000 0.261 261 G C 1.279 176.178 174.900 -0.002 0.000 1.000 261 G CA 0.844 45.941 45.100 -0.005 0.000 0.718 261 G HN 1.462 nan 8.290 nan 0.000 0.519 262 G N -1.734 107.065 108.800 -0.002 0.000 2.176 262 G HA2 -0.157 1.588 3.960 -3.692 0.000 0.253 262 G HA3 -0.157 1.588 3.960 -3.692 0.000 0.253 262 G C 1.187 176.090 174.900 0.004 0.000 0.979 262 G CA 1.093 46.192 45.100 -0.001 0.000 0.641 262 G HN 1.612 nan 8.290 nan 0.000 0.530 263 L N 2.212 123.444 121.223 0.014 0.000 2.043 263 L HA -0.019 2.106 4.340 -3.692 0.000 0.212 263 L C 2.871 179.760 176.870 0.032 0.000 1.075 263 L CA 3.445 58.303 54.840 0.031 0.000 0.752 263 L CB -0.617 41.475 42.059 0.057 0.000 0.891 263 L HN 0.827 nan 8.230 nan 0.000 0.432 264 S N -1.573 114.143 115.700 0.027 0.000 2.507 264 S HA -0.070 2.185 4.470 -3.692 0.000 0.235 264 S C 1.747 176.363 174.600 0.028 0.000 0.988 264 S CA 0.918 59.137 58.200 0.032 0.000 0.944 264 S CB -0.774 62.440 63.200 0.023 0.000 0.762 264 S HN 0.541 nan 8.310 nan 0.000 0.526 265 L N 1.222 122.455 121.223 0.017 0.000 2.558 265 L HA 0.254 2.379 4.340 -3.692 0.000 0.225 265 L C -0.003 176.871 176.870 0.006 0.000 1.128 265 L CA -0.125 54.724 54.840 0.016 0.000 0.868 265 L CB -0.098 41.966 42.059 0.008 0.000 1.006 265 L HN 0.176 nan 8.230 nan 0.000 0.454 266 V N 0.744 120.650 119.914 -0.014 0.000 2.385 266 V HA 0.067 1.972 4.120 -3.692 0.000 0.269 266 V C 0.178 176.242 176.094 -0.051 0.000 1.043 266 V CA -0.832 61.418 62.300 -0.083 0.000 0.906 266 V CB 0.239 32.006 31.823 -0.092 0.000 0.995 266 V HN 0.371 nan 8.190 nan 0.000 0.467 267 H N 3.567 122.642 119.070 0.010 0.000 2.745 267 H HA 0.651 2.992 4.556 -3.692 0.000 0.373 267 H C 0.497 175.826 175.328 0.002 0.000 1.226 267 H CA 0.073 56.126 56.048 0.009 0.000 1.435 267 H CB 0.342 30.108 29.762 0.007 0.000 1.461 267 H HN 0.752 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.961 122.820 0.235 0.000 2.254 268 A HA 0.000 2.105 4.320 -3.692 0.000 0.244 268 A CA 0.000 52.125 52.037 0.146 0.000 0.836 268 A CB 0.000 19.057 19.000 0.095 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486