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 3gn1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.541 176.600 -0.098 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 3.679 126.423 122.820 -0.126 0.000 2.354 3 A HA 0.616 4.894 4.320 -0.070 0.000 0.269 3 A C -2.286 175.165 177.584 -0.222 0.000 1.109 3 A CA -1.039 50.877 52.037 -0.203 0.000 0.800 3 A CB 0.310 19.174 19.000 -0.227 0.000 1.045 3 A HN 0.325 nan 8.150 nan 0.000 0.489 4 P HA 0.423 nan 4.420 nan 0.000 0.274 4 P C -0.566 176.644 177.300 -0.150 0.000 1.246 4 P CA -0.064 62.890 63.100 -0.243 0.000 0.795 4 P CB 1.128 32.595 31.700 -0.389 0.000 1.006 5 A N 0.446 123.277 122.820 0.018 0.000 2.374 5 A HA 0.757 5.035 4.320 -0.070 0.000 0.317 5 A C -0.853 176.848 177.584 0.195 0.000 1.094 5 A CA -0.638 51.424 52.037 0.041 0.000 0.765 5 A CB 1.333 20.349 19.000 0.027 0.000 1.268 5 A HN 0.614 nan 8.150 nan 0.000 0.438 6 A N 1.072 123.981 122.820 0.149 0.000 2.414 6 A HA 0.691 4.969 4.320 -0.070 0.000 0.306 6 A C -1.074 176.566 177.584 0.093 0.000 1.054 6 A CA -0.454 51.624 52.037 0.067 0.000 0.724 6 A CB 1.444 20.359 19.000 -0.142 0.000 1.267 6 A HN 1.147 nan 8.150 nan 0.000 0.418 7 V N 2.291 122.251 119.914 0.077 0.000 2.394 7 V HA 0.481 4.559 4.120 -0.070 0.000 0.282 7 V C -0.445 175.665 176.094 0.028 0.000 1.031 7 V CA -0.356 61.995 62.300 0.085 0.000 0.881 7 V CB 1.416 33.297 31.823 0.096 0.000 0.982 7 V HN 0.645 nan 8.190 nan 0.000 0.451 8 V N 4.152 124.100 119.914 0.058 0.000 2.444 8 V HA 0.433 4.511 4.120 -0.070 0.000 0.294 8 V C 0.410 176.567 176.094 0.105 0.000 1.022 8 V CA -0.635 61.690 62.300 0.042 0.000 0.850 8 V CB 1.908 33.752 31.823 0.035 0.000 0.992 8 V HN 0.983 nan 8.190 nan 0.000 0.426 9 T N 0.715 115.313 114.554 0.073 0.000 2.899 9 T HA 0.509 4.817 4.350 -0.070 0.000 0.295 9 T C 1.083 175.924 174.700 0.234 0.000 1.033 9 T CA 0.341 62.535 62.100 0.155 0.000 1.084 9 T CB 1.284 70.123 68.868 -0.050 0.000 0.979 9 T HN 1.972 nan 8.240 nan 0.000 0.532 10 G N 0.955 110.009 108.800 0.424 0.000 2.395 10 G HA2 -0.032 3.886 3.960 -0.070 0.000 0.300 10 G HA3 -0.032 3.886 3.960 -0.070 0.000 0.300 10 G C 0.675 175.665 174.900 0.151 0.000 0.998 10 G CA 0.070 45.316 45.100 0.242 0.000 1.046 10 G HN 1.537 nan 8.290 nan 0.000 0.513 11 A N -0.839 122.071 122.820 0.149 0.000 2.308 11 A HA 0.705 4.983 4.320 -0.070 0.000 0.217 11 A C 2.379 180.002 177.584 0.066 0.000 1.216 11 A CA 1.233 53.328 52.037 0.097 0.000 0.864 11 A CB -0.090 18.973 19.000 0.105 0.000 0.902 11 A HN 1.716 nan 8.150 nan 0.000 0.499 12 A N 0.625 123.486 122.820 0.068 0.000 1.972 12 A HA 0.091 4.369 4.320 -0.070 0.000 0.219 12 A C 1.150 178.733 177.584 -0.000 0.000 1.169 12 A CA 1.550 53.594 52.037 0.013 0.000 0.635 12 A CB -0.160 18.835 19.000 -0.008 0.000 0.810 12 A HN 0.666 nan 8.150 nan 0.000 0.446 13 K N -4.156 116.254 120.400 0.017 0.000 2.507 13 K HA 0.681 4.959 4.320 -0.070 0.000 0.284 13 K C 0.131 176.738 176.600 0.010 0.000 1.038 13 K CA -0.949 55.342 56.287 0.007 0.000 0.903 13 K CB 1.316 33.818 32.500 0.003 0.000 1.531 13 K HN 0.042 nan 8.250 nan 0.000 0.430 14 R N -0.653 119.848 120.500 0.002 0.000 3.910 14 R HA -0.282 4.016 4.340 -0.070 0.000 0.415 14 R C 1.502 177.799 176.300 -0.005 0.000 0.241 14 R CA 1.701 57.799 56.100 -0.004 0.000 1.327 14 R CB -1.813 28.485 30.300 -0.003 0.000 1.012 14 R HN 0.689 nan 8.270 nan 0.000 0.557 15 I N 0.260 120.824 120.570 -0.010 0.000 2.252 15 I HA -0.155 3.973 4.170 -0.070 0.000 0.245 15 I C 2.493 178.608 176.117 -0.002 0.000 1.102 15 I CA 1.746 63.038 61.300 -0.013 0.000 1.385 15 I CB -0.623 37.361 38.000 -0.027 0.000 1.064 15 I HN 0.766 nan 8.210 nan 0.000 0.414 16 G N 0.701 109.508 108.800 0.011 0.000 2.440 16 G HA2 -0.285 3.633 3.960 -0.070 0.000 0.218 16 G HA3 -0.285 3.633 3.960 -0.070 0.000 0.218 16 G C 1.780 176.693 174.900 0.022 0.000 1.154 16 G CA 0.701 45.815 45.100 0.023 0.000 0.767 16 G HN 0.281 nan 8.290 nan 0.000 0.552 17 R N 0.568 121.079 120.500 0.018 0.000 2.073 17 R HA 0.001 4.299 4.340 -0.070 0.000 0.234 17 R C 2.871 179.174 176.300 0.005 0.000 1.134 17 R CA 1.551 57.657 56.100 0.010 0.000 0.952 17 R CB -0.462 29.839 30.300 0.002 0.000 0.850 17 R HN 0.266 nan 8.270 nan 0.000 0.433 18 A N 1.073 123.894 122.820 0.002 0.000 1.940 18 A HA -0.170 4.108 4.320 -0.070 0.000 0.219 18 A C 2.153 179.738 177.584 0.002 0.000 1.176 18 A CA 1.625 53.663 52.037 0.001 0.000 0.631 18 A CB -0.525 18.473 19.000 -0.004 0.000 0.814 18 A HN 0.402 nan 8.150 nan 0.000 0.446 19 I N -0.507 120.061 120.570 -0.004 0.000 2.202 19 I HA -0.236 3.892 4.170 -0.070 0.000 0.242 19 I C 2.944 179.052 176.117 -0.014 0.000 1.091 19 I CA 1.080 62.370 61.300 -0.016 0.000 1.368 19 I CB -0.356 37.628 38.000 -0.027 0.000 1.058 19 I HN 0.339 nan 8.210 nan 0.000 0.410 20 A N 0.295 123.116 122.820 0.002 0.000 1.969 20 A HA -0.106 4.172 4.320 -0.070 0.000 0.218 20 A C 2.433 180.047 177.584 0.050 0.000 1.169 20 A CA 1.327 53.376 52.037 0.020 0.000 0.635 20 A CB -0.812 18.209 19.000 0.035 0.000 0.810 20 A HN 0.234 nan 8.150 nan 0.000 0.445 21 V N 0.025 119.960 119.914 0.034 0.000 2.295 21 V HA -0.262 3.816 4.120 -0.070 0.000 0.246 21 V C 2.531 178.677 176.094 0.086 0.000 1.049 21 V CA 2.428 64.758 62.300 0.050 0.000 1.024 21 V CB -0.570 31.266 31.823 0.021 0.000 0.648 21 V HN 0.646 nan 8.190 nan 0.000 0.447 22 K N -0.422 120.009 120.400 0.051 0.000 2.097 22 K HA -0.105 4.173 4.320 -0.070 0.000 0.205 22 K C 2.124 178.763 176.600 0.065 0.000 1.050 22 K CA 1.249 57.567 56.287 0.051 0.000 0.938 22 K CB -0.181 32.336 32.500 0.027 0.000 0.718 22 K HN 0.355 nan 8.250 nan 0.000 0.442 23 L N 0.055 121.298 121.223 0.033 0.000 2.046 23 L HA -0.245 4.053 4.340 -0.070 0.000 0.208 23 L C 2.720 179.702 176.870 0.186 0.000 1.077 23 L CA 1.380 56.230 54.840 0.018 0.000 0.747 23 L CB -0.642 41.312 42.059 -0.176 0.000 0.896 23 L HN 0.439 nan 8.230 nan 0.000 0.432 24 H N 0.454 119.563 119.070 0.066 0.000 2.321 24 H HA -0.184 4.329 4.556 -0.072 0.000 0.300 24 H C 2.153 177.512 175.328 0.051 0.000 1.087 24 H CA 1.913 57.996 56.048 0.059 0.000 1.319 24 H CB 0.205 29.983 29.762 0.027 0.000 1.379 24 H HN 0.461 nan 8.280 nan 0.000 0.501 25 Q N -0.537 119.340 119.800 0.129 0.000 2.226 25 Q HA -0.079 4.219 4.340 -0.070 0.000 0.204 25 Q C 1.982 177.994 176.000 0.019 0.000 0.975 25 Q CA 1.674 57.516 55.803 0.064 0.000 0.866 25 Q CB 0.119 28.905 28.738 0.080 0.000 0.915 25 Q HN 0.385 nan 8.270 nan 0.000 0.440 26 T N -1.103 113.487 114.554 0.060 0.000 3.085 26 T HA 0.066 4.374 4.350 -0.070 0.000 0.263 26 T C 1.186 175.877 174.700 -0.015 0.000 1.127 26 T CA 0.961 63.103 62.100 0.071 0.000 1.103 26 T CB 0.211 69.194 68.868 0.192 0.000 0.921 26 T HN 0.614 nan 8.240 nan 0.000 0.510 27 G N 0.007 108.757 108.800 -0.083 0.000 2.205 27 G HA2 -0.177 3.741 3.960 -0.070 0.000 0.180 27 G HA3 -0.177 3.741 3.960 -0.070 0.000 0.180 27 G C -0.120 174.604 174.900 -0.293 0.000 1.004 27 G CA -0.776 44.192 45.100 -0.220 0.000 0.670 27 G HN 0.478 nan 8.290 nan 0.000 0.496 28 Y N 1.645 121.831 120.300 -0.191 0.000 2.346 28 Y HA 0.548 5.056 4.550 -0.069 0.000 0.330 28 Y C 1.492 177.241 175.900 -0.251 0.000 1.178 28 Y CA -0.142 57.847 58.100 -0.186 0.000 1.331 28 Y CB 0.537 38.934 38.460 -0.105 0.000 1.253 28 Y HN 0.093 nan 8.280 nan 0.000 0.529 29 R N 2.119 122.478 120.500 -0.235 0.000 2.390 29 R HA 0.476 4.774 4.340 -0.070 0.000 0.291 29 R C -0.890 175.218 176.300 -0.320 0.000 1.070 29 R CA -0.679 55.103 56.100 -0.530 0.000 1.014 29 R CB 0.664 30.159 30.300 -1.342 0.000 1.007 29 R HN 0.528 nan 8.270 nan 0.000 0.466 30 V N -0.309 119.568 119.914 -0.063 0.000 2.680 30 V HA 0.549 4.627 4.120 -0.070 0.000 0.309 30 V C -0.260 176.054 176.094 0.367 0.000 1.052 30 V CA -0.975 61.420 62.300 0.159 0.000 0.908 30 V CB 2.096 34.001 31.823 0.136 0.000 1.001 30 V HN 0.383 nan 8.190 nan 0.000 0.431 31 V N 5.490 125.594 119.914 0.317 0.000 2.350 31 V HA 0.435 4.513 4.120 -0.070 0.000 0.276 31 V C 0.068 176.282 176.094 0.200 0.000 1.028 31 V CA -0.198 62.263 62.300 0.268 0.000 0.860 31 V CB 1.141 33.098 31.823 0.222 0.000 0.990 31 V HN 0.799 nan 8.190 nan 0.000 0.453 32 I N 5.927 126.611 120.570 0.190 0.000 2.269 32 I HA 0.210 4.338 4.170 -0.070 0.000 0.293 32 I C 0.645 176.902 176.117 0.233 0.000 1.106 32 I CA 0.028 61.433 61.300 0.175 0.000 1.248 32 I CB -0.038 38.038 38.000 0.127 0.000 1.444 32 I HN 0.636 nan 8.210 nan 0.000 0.497 33 H N 7.861 127.016 119.070 0.143 0.000 2.562 33 H HA 0.300 4.813 4.556 -0.071 0.000 0.352 33 H C -1.376 174.072 175.328 0.199 0.000 1.125 33 H CA -0.101 56.019 56.048 0.120 0.000 1.379 33 H CB 1.074 30.867 29.762 0.052 0.000 1.464 33 H HN 0.571 nan 8.280 nan 0.000 0.563 34 Y N 2.118 121.920 120.300 -0.830 0.000 2.638 34 Y HA 0.245 4.752 4.550 -0.072 0.000 0.335 34 Y C -0.032 175.585 175.900 -0.473 0.000 1.155 34 Y CA -0.901 56.906 58.100 -0.487 0.000 1.046 34 Y CB 1.005 39.358 38.460 -0.180 0.000 1.303 34 Y HN 0.706 nan 8.280 nan 0.000 0.460 35 H N 0.480 119.425 119.070 -0.207 0.000 2.329 35 H HA 0.270 4.783 4.556 -0.071 0.000 0.285 35 H C 0.020 175.384 175.328 0.060 0.000 1.062 35 H CA 0.472 56.434 56.048 -0.143 0.000 1.511 35 H CB 0.635 30.399 29.762 0.003 0.000 1.471 35 H HN 0.731 nan 8.280 nan 0.000 0.613 36 N N 0.393 119.024 118.700 -0.116 0.000 2.322 36 N HA 0.030 4.728 4.740 -0.070 0.000 0.181 36 N C 0.118 175.656 175.510 0.047 0.000 1.088 36 N CA 0.214 53.186 53.050 -0.130 0.000 0.885 36 N CB 0.741 39.096 38.487 -0.220 0.000 1.013 36 N HN 0.028 nan 8.380 nan 0.000 0.472 37 S N 1.274 117.041 115.700 0.112 0.000 3.983 37 S HA 0.327 4.755 4.470 -0.070 0.000 0.194 37 S C 1.344 175.787 174.600 -0.261 0.000 1.464 37 S CA -0.367 57.819 58.200 -0.024 0.000 1.021 37 S CB 0.220 63.414 63.200 -0.009 0.000 1.424 37 S HN 0.316 nan 8.310 nan 0.000 0.473 38 A N 1.827 124.470 122.820 -0.294 0.000 1.877 38 A HA -0.152 4.126 4.320 -0.070 0.000 0.216 38 A C 2.040 179.374 177.584 -0.417 0.000 1.186 38 A CA 1.548 53.226 52.037 -0.598 0.000 0.620 38 A CB -0.449 18.450 19.000 -0.169 0.000 0.822 38 A HN 0.659 nan 8.150 nan 0.000 0.443 39 E N -0.074 119.994 120.200 -0.219 0.000 2.085 39 E HA -0.148 4.160 4.350 -0.070 0.000 0.194 39 E C 2.039 178.544 176.600 -0.159 0.000 0.994 39 E CA 1.306 57.615 56.400 -0.151 0.000 0.801 39 E CB -0.291 29.354 29.700 -0.092 0.000 0.743 39 E HN 0.517 nan 8.360 nan 0.000 0.453 40 A N 0.959 123.680 122.820 -0.164 0.000 1.929 40 A HA 0.022 4.300 4.320 -0.070 0.000 0.216 40 A C 2.384 179.875 177.584 -0.155 0.000 1.176 40 A CA 1.531 53.491 52.037 -0.128 0.000 0.628 40 A CB -0.691 18.256 19.000 -0.089 0.000 0.816 40 A HN 0.427 nan 8.150 nan 0.000 0.444 41 A N -0.457 122.203 122.820 -0.267 0.000 1.877 41 A HA -0.004 4.274 4.320 -0.070 0.000 0.216 41 A C 2.213 179.686 177.584 -0.186 0.000 1.186 41 A CA 1.811 53.690 52.037 -0.263 0.000 0.620 41 A CB -0.925 17.740 19.000 -0.559 0.000 0.822 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 V N -0.544 119.237 119.914 -0.222 0.000 2.358 42 V HA -0.198 3.880 4.120 -0.070 0.000 0.246 42 V C 2.780 178.822 176.094 -0.086 0.000 1.047 42 V CA 2.205 64.428 62.300 -0.128 0.000 1.035 42 V CB -0.754 30.992 31.823 -0.127 0.000 0.658 42 V HN 0.645 nan 8.190 nan 0.000 0.452 43 S N -0.109 115.536 115.700 -0.093 0.000 2.359 43 S HA -0.219 4.210 4.470 -0.070 0.000 0.224 43 S C 1.963 176.527 174.600 -0.061 0.000 1.035 43 S CA 2.132 60.292 58.200 -0.068 0.000 1.018 43 S CB -0.373 62.788 63.200 -0.066 0.000 0.876 43 S HN 0.426 nan 8.310 nan 0.000 0.448 44 L N 1.849 123.032 121.223 -0.066 0.000 2.017 44 L HA 0.085 4.383 4.340 -0.070 0.000 0.208 44 L C 2.476 179.308 176.870 -0.065 0.000 1.073 44 L CA 2.287 57.091 54.840 -0.060 0.000 0.745 44 L CB -1.374 40.656 42.059 -0.049 0.000 0.894 44 L HN 0.315 nan 8.230 nan 0.000 0.432 45 A N -0.863 121.928 122.820 -0.048 0.000 1.933 45 A HA -0.219 4.059 4.320 -0.070 0.000 0.218 45 A C 1.978 179.541 177.584 -0.035 0.000 1.175 45 A CA 1.796 53.816 52.037 -0.028 0.000 0.628 45 A CB -0.871 18.134 19.000 0.008 0.000 0.814 45 A HN 0.541 nan 8.150 nan 0.000 0.444 46 D N -0.121 120.258 120.400 -0.034 0.000 2.106 46 D HA -0.163 4.435 4.640 -0.070 0.000 0.191 46 D C 1.940 178.218 176.300 -0.038 0.000 0.997 46 D CA 1.570 55.553 54.000 -0.028 0.000 0.834 46 D CB -0.459 40.324 40.800 -0.028 0.000 0.956 46 D HN 0.622 nan 8.370 nan 0.000 0.448 47 E N 0.056 120.224 120.200 -0.053 0.000 2.070 47 E HA -0.160 4.148 4.350 -0.070 0.000 0.197 47 E C 2.418 178.960 176.600 -0.097 0.000 1.004 47 E CA 0.687 57.050 56.400 -0.061 0.000 0.805 47 E CB -0.163 29.500 29.700 -0.062 0.000 0.744 47 E HN 0.294 nan 8.360 nan 0.000 0.451 48 L N 1.020 122.135 121.223 -0.181 0.000 2.056 48 L HA -0.154 4.144 4.340 -0.070 0.000 0.207 48 L C 2.117 178.876 176.870 -0.185 0.000 1.078 48 L CA 0.672 55.269 54.840 -0.406 0.000 0.749 48 L CB -0.474 41.176 42.059 -0.681 0.000 0.901 48 L HN 0.098 nan 8.230 nan 0.000 0.433 49 N N 0.463 119.126 118.700 -0.062 0.000 2.309 49 N HA -0.184 4.514 4.740 -0.070 0.000 0.182 49 N C 1.760 177.290 175.510 0.032 0.000 1.018 49 N CA 1.029 54.096 53.050 0.028 0.000 0.876 49 N CB -0.057 38.453 38.487 0.039 0.000 0.972 49 N HN 0.354 nan 8.380 nan 0.000 0.434 50 K N 0.901 121.305 120.400 0.008 0.000 2.288 50 K HA -0.083 4.195 4.320 -0.070 0.000 0.201 50 K C 1.638 178.256 176.600 0.031 0.000 1.048 50 K CA 0.824 57.120 56.287 0.015 0.000 0.956 50 K CB 0.254 32.754 32.500 0.001 0.000 0.746 50 K HN -0.057 nan 8.250 nan 0.000 0.461 51 E N 0.379 120.608 120.200 0.047 0.000 2.042 51 E HA 0.042 4.350 4.350 -0.070 0.000 0.189 51 E C -0.278 176.392 176.600 0.117 0.000 0.974 51 E CA 0.951 57.406 56.400 0.092 0.000 0.806 51 E CB 0.462 30.249 29.700 0.144 0.000 0.769 51 E HN 0.043 nan 8.360 nan 0.000 0.451 52 R N 0.170 120.767 120.500 0.162 0.000 2.510 52 R HA 0.302 4.600 4.340 -0.070 0.000 0.294 52 R C -1.093 175.277 176.300 0.116 0.000 1.056 52 R CA -0.305 55.866 56.100 0.118 0.000 0.918 52 R CB 1.960 32.312 30.300 0.087 0.000 1.187 52 R HN 0.107 nan 8.270 nan 0.000 0.437 53 S N 2.877 118.623 115.700 0.077 0.000 2.552 53 S HA 0.001 4.429 4.470 -0.070 0.000 0.289 53 S C 0.508 175.167 174.600 0.098 0.000 1.304 53 S CA -0.445 57.800 58.200 0.075 0.000 1.063 53 S CB 0.293 63.525 63.200 0.053 0.000 0.848 53 S HN 0.805 nan 8.310 nan 0.000 0.499 54 N N 0.352 119.123 118.700 0.118 0.000 2.740 54 N HA -0.152 4.546 4.740 -0.070 0.000 0.248 54 N C 0.407 176.071 175.510 0.256 0.000 1.062 54 N CA 1.275 54.428 53.050 0.173 0.000 0.704 54 N CB -1.995 36.578 38.487 0.143 0.000 0.968 54 N HN 1.053 nan 8.380 nan 0.000 0.547 55 T N -3.928 110.762 114.554 0.227 0.000 3.132 55 T HA 0.604 4.912 4.350 -0.070 0.000 0.274 55 T C 0.284 175.121 174.700 0.229 0.000 1.011 55 T CA 0.326 62.526 62.100 0.167 0.000 0.899 55 T CB 0.895 69.882 68.868 0.199 0.000 1.089 55 T HN 0.518 nan 8.240 nan 0.000 0.543 56 A N 1.178 124.195 122.820 0.328 0.000 2.488 56 A HA 0.749 5.027 4.320 -0.070 0.000 0.295 56 A C -0.696 177.056 177.584 0.279 0.000 1.045 56 A CA -0.730 51.488 52.037 0.302 0.000 0.703 56 A CB 1.599 20.658 19.000 0.099 0.000 1.271 56 A HN 0.992 nan 8.150 nan 0.000 0.400 57 V N 0.538 120.617 119.914 0.276 0.000 2.914 57 V HA 0.939 5.017 4.120 -0.070 0.000 0.314 57 V C 0.124 176.299 176.094 0.135 0.000 1.084 57 V CA -0.514 61.862 62.300 0.127 0.000 0.963 57 V CB 1.216 33.037 31.823 -0.003 0.000 1.025 57 V HN 1.732 nan 8.190 nan 0.000 0.432 58 V N 0.032 120.020 119.914 0.125 0.000 2.837 58 V HA 0.839 4.917 4.120 -0.070 0.000 0.310 58 V C 0.025 176.235 176.094 0.193 0.000 1.059 58 V CA -0.358 62.061 62.300 0.198 0.000 1.004 58 V CB 1.217 33.174 31.823 0.223 0.000 1.045 58 V HN 1.536 nan 8.190 nan 0.000 0.465 59 C N 4.278 123.698 119.300 0.199 0.000 2.620 59 C HA 0.424 4.842 4.460 -0.070 0.000 0.356 59 C C -0.501 174.369 174.990 -0.200 0.000 1.082 59 C CA -0.340 58.717 59.018 0.065 0.000 1.293 59 C CB 0.872 28.680 27.740 0.113 0.000 1.836 59 C HN 1.092 nan 8.230 nan 0.000 0.453 60 Q N 3.221 122.797 119.800 -0.373 0.000 2.286 60 Q HA 0.685 4.983 4.340 -0.070 0.000 0.257 60 Q C -0.456 175.397 176.000 -0.246 0.000 0.941 60 Q CA 0.344 55.707 55.803 -0.734 0.000 0.912 60 Q CB 1.696 30.103 28.738 -0.551 0.000 1.192 60 Q HN 1.056 nan 8.270 nan 0.000 0.410 61 A N 3.750 126.478 122.820 -0.155 0.000 2.555 61 A HA 0.271 4.549 4.320 -0.070 0.000 0.297 61 A C -1.455 176.201 177.584 0.120 0.000 1.060 61 A CA -0.803 51.288 52.037 0.090 0.000 0.710 61 A CB 1.234 20.326 19.000 0.154 0.000 1.282 61 A HN 0.668 nan 8.150 nan 0.000 0.399 62 D N 1.535 121.924 120.400 -0.017 0.000 2.348 62 D HA 0.380 4.978 4.640 -0.070 0.000 0.253 62 D C 0.534 176.746 176.300 -0.146 0.000 1.161 62 D CA 0.073 53.907 54.000 -0.275 0.000 0.876 62 D CB 0.747 41.442 40.800 -0.175 0.000 1.160 62 D HN 0.399 nan 8.370 nan 0.000 0.459 63 L N 2.679 123.798 121.223 -0.173 0.000 2.667 63 L HA 0.122 4.420 4.340 -0.070 0.000 0.232 63 L C 0.772 177.605 176.870 -0.062 0.000 1.138 63 L CA -0.112 54.674 54.840 -0.089 0.000 0.921 63 L CB 0.003 42.020 42.059 -0.069 0.000 1.180 63 L HN 0.278 nan 8.230 nan 0.000 0.487 64 T N 0.836 115.342 114.554 -0.080 0.000 2.934 64 T HA -0.062 4.246 4.350 -0.070 0.000 0.306 64 T C 0.446 175.141 174.700 -0.008 0.000 1.042 64 T CA 0.047 62.132 62.100 -0.025 0.000 1.145 64 T CB 0.354 69.213 68.868 -0.015 0.000 0.982 64 T HN 0.114 nan 8.240 nan 0.000 0.544 65 N N 1.786 120.492 118.700 0.009 0.000 2.458 65 N HA 0.290 4.988 4.740 -0.070 0.000 0.258 65 N C -0.296 175.222 175.510 0.014 0.000 1.219 65 N CA 0.283 53.342 53.050 0.014 0.000 0.902 65 N CB 0.348 38.846 38.487 0.018 0.000 1.076 65 N HN 0.818 nan 8.380 nan 0.000 0.455 66 S N 1.749 117.457 115.700 0.015 0.000 2.636 66 S HA 0.305 4.733 4.470 -0.070 0.000 0.266 66 S C 0.116 174.726 174.600 0.015 0.000 1.147 66 S CA -0.901 57.307 58.200 0.014 0.000 0.815 66 S CB 0.416 63.623 63.200 0.011 0.000 1.119 66 S HN 0.423 nan 8.310 nan 0.000 0.470 67 N N 0.586 119.294 118.700 0.014 0.000 2.443 67 N HA -0.053 4.645 4.740 -0.070 0.000 0.184 67 N C 1.692 177.209 175.510 0.012 0.000 1.037 67 N CA 1.481 54.539 53.050 0.014 0.000 0.896 67 N CB -0.492 38.002 38.487 0.012 0.000 0.959 67 N HN 0.847 nan 8.380 nan 0.000 0.442 68 V N -1.953 117.967 119.914 0.009 0.000 3.649 68 V HA 0.165 4.243 4.120 -0.070 0.000 0.275 68 V C 1.854 177.950 176.094 0.003 0.000 1.281 68 V CA 0.137 62.440 62.300 0.005 0.000 1.143 68 V CB -0.497 31.329 31.823 0.005 0.000 0.892 68 V HN -0.008 nan 8.190 nan 0.000 0.441 69 L N 1.683 122.909 121.223 0.005 0.000 2.042 69 L HA 0.051 4.349 4.340 -0.070 0.000 0.210 69 L C -0.031 176.837 176.870 -0.004 0.000 1.076 69 L CA 2.595 57.435 54.840 0.001 0.000 0.749 69 L CB -1.612 40.452 42.059 0.009 0.000 0.893 69 L HN 0.287 nan 8.230 nan 0.000 0.432 70 P HA -0.172 nan 4.420 nan 0.000 0.216 70 P C 1.528 178.815 177.300 -0.021 0.000 1.150 70 P CA 2.053 65.145 63.100 -0.012 0.000 0.837 70 P CB -0.211 31.488 31.700 -0.003 0.000 0.786 71 A N -0.737 122.076 122.820 -0.013 0.000 1.898 71 A HA -0.149 4.129 4.320 -0.070 0.000 0.216 71 A C 2.331 179.908 177.584 -0.012 0.000 1.181 71 A CA 2.043 54.072 52.037 -0.013 0.000 0.620 71 A CB -1.476 17.520 19.000 -0.007 0.000 0.819 71 A HN 0.127 nan 8.150 nan 0.000 0.442 72 S N -0.696 114.997 115.700 -0.011 0.000 2.368 72 S HA -0.205 4.223 4.470 -0.070 0.000 0.225 72 S C 1.947 176.535 174.600 -0.020 0.000 1.030 72 S CA 1.494 59.688 58.200 -0.011 0.000 0.999 72 S CB -0.723 62.470 63.200 -0.012 0.000 0.844 72 S HN 0.717 nan 8.310 nan 0.000 0.459 73 C N 1.394 120.674 119.300 -0.033 0.000 2.446 73 C HA -0.007 4.411 4.460 -0.070 0.000 0.277 73 C C 2.704 177.680 174.990 -0.023 0.000 1.275 73 C CA 0.490 59.481 59.018 -0.045 0.000 1.727 73 C CB -1.153 26.553 27.740 -0.057 0.000 2.010 73 C HN 0.679 nan 8.230 nan 0.000 0.486 74 E N 0.938 121.125 120.200 -0.023 0.000 2.160 74 E HA -0.280 4.028 4.350 -0.070 0.000 0.195 74 E C 1.999 178.603 176.600 0.006 0.000 0.991 74 E CA 1.561 57.952 56.400 -0.015 0.000 0.810 74 E CB -0.054 29.628 29.700 -0.029 0.000 0.742 74 E HN 0.622 nan 8.360 nan 0.000 0.466 75 E N 0.567 120.771 120.200 0.006 0.000 2.112 75 E HA -0.101 4.208 4.350 -0.070 0.000 0.190 75 E C 1.863 178.487 176.600 0.038 0.000 0.979 75 E CA 0.888 57.299 56.400 0.018 0.000 0.814 75 E CB -0.231 29.476 29.700 0.011 0.000 0.762 75 E HN 0.375 nan 8.360 nan 0.000 0.460 76 I N 0.626 121.216 120.570 0.034 0.000 2.151 76 I HA -0.281 3.847 4.170 -0.070 0.000 0.243 76 I C 1.904 178.075 176.117 0.090 0.000 1.080 76 I CA 0.803 62.134 61.300 0.051 0.000 1.339 76 I CB -0.335 37.664 38.000 -0.002 0.000 1.039 76 I HN 0.209 nan 8.210 nan 0.000 0.409 77 I N 0.664 121.298 120.570 0.106 0.000 2.252 77 I HA -0.229 3.899 4.170 -0.070 0.000 0.245 77 I C 2.184 178.463 176.117 0.270 0.000 1.102 77 I CA 1.479 62.898 61.300 0.198 0.000 1.385 77 I CB -1.658 36.467 38.000 0.207 0.000 1.064 77 I HN 0.301 nan 8.210 nan 0.000 0.414 78 N N 1.089 119.887 118.700 0.163 0.000 2.192 78 N HA -0.143 4.555 4.740 -0.070 0.000 0.188 78 N C 1.983 177.582 175.510 0.147 0.000 1.013 78 N CA 1.377 54.514 53.050 0.144 0.000 0.863 78 N CB -0.345 38.168 38.487 0.043 0.000 0.990 78 N HN 0.246 nan 8.380 nan 0.000 0.430 79 S N -0.345 115.413 115.700 0.097 0.000 2.402 79 S HA -0.090 4.338 4.470 -0.070 0.000 0.229 79 S C 2.190 176.789 174.600 -0.001 0.000 1.021 79 S CA 0.492 58.715 58.200 0.038 0.000 0.974 79 S CB -0.347 62.875 63.200 0.036 0.000 0.800 79 S HN 0.514 nan 8.310 nan 0.000 0.484 80 C N 0.794 120.133 119.300 0.065 0.000 2.476 80 C HA 0.027 4.445 4.460 -0.070 0.000 0.278 80 C C 2.200 177.164 174.990 -0.044 0.000 1.274 80 C CA 0.383 59.416 59.018 0.025 0.000 1.713 80 C CB -1.558 26.216 27.740 0.056 0.000 2.039 80 C HN 0.592 nan 8.230 nan 0.000 0.484 81 F N 0.768 120.733 119.950 0.026 0.000 2.216 81 F HA -0.040 4.446 4.527 -0.068 0.000 0.300 81 F C 2.737 178.520 175.800 -0.029 0.000 1.085 81 F CA 1.468 59.476 58.000 0.014 0.000 1.326 81 F CB -0.441 38.556 39.000 -0.004 0.000 1.027 81 F HN 0.173 nan 8.300 nan 0.000 0.497 82 R N -0.158 120.401 120.500 0.098 0.000 2.062 82 R HA -0.077 4.221 4.340 -0.070 0.000 0.229 82 R C 2.418 178.649 176.300 -0.115 0.000 1.128 82 R CA 1.163 57.263 56.100 0.001 0.000 0.960 82 R CB -0.587 29.704 30.300 -0.015 0.000 0.855 82 R HN 0.278 nan 8.270 nan 0.000 0.432 83 A N -0.291 122.341 122.820 -0.313 0.000 1.898 83 A HA -0.078 4.200 4.320 -0.070 0.000 0.216 83 A C 1.448 178.682 177.584 -0.583 0.000 1.181 83 A CA 1.167 52.791 52.037 -0.687 0.000 0.620 83 A CB -0.146 18.007 19.000 -1.412 0.000 0.819 83 A HN 0.355 nan 8.150 nan 0.000 0.442 84 F N -2.867 117.089 119.950 0.009 0.000 2.817 84 F HA 0.396 4.882 4.527 -0.068 0.000 0.333 84 F C 1.689 177.472 175.800 -0.029 0.000 1.085 84 F CA 0.303 58.293 58.000 -0.018 0.000 1.170 84 F CB 0.831 39.808 39.000 -0.038 0.000 1.066 84 F HN 0.367 nan 8.300 nan 0.000 0.564 85 G N 1.998 110.874 108.800 0.128 0.000 2.176 85 G HA2 -0.270 3.648 3.960 -0.070 0.000 0.253 85 G HA3 -0.270 3.648 3.960 -0.070 0.000 0.253 85 G C 0.188 175.155 174.900 0.112 0.000 0.979 85 G CA 0.260 45.448 45.100 0.145 0.000 0.641 85 G HN 0.505 nan 8.290 nan 0.000 0.530 86 R N -2.112 118.280 120.500 -0.180 0.000 2.712 86 R HA 0.685 4.983 4.340 -0.070 0.000 0.272 86 R C -1.519 174.254 176.300 -0.878 0.000 1.032 86 R CA -0.417 55.405 56.100 -0.464 0.000 0.874 86 R CB 1.031 31.253 30.300 -0.130 0.000 1.256 86 R HN 0.706 nan 8.270 nan 0.000 0.468 87 C N 1.694 120.474 119.300 -0.866 0.000 2.679 87 C HA 0.388 4.806 4.460 -0.070 0.000 0.354 87 C C -0.324 174.624 174.990 -0.071 0.000 1.067 87 C CA -0.335 58.424 59.018 -0.432 0.000 1.317 87 C CB 0.398 27.837 27.740 -0.502 0.000 1.843 87 C HN 1.025 nan 8.230 nan 0.000 0.459 88 D N 2.067 122.545 120.400 0.131 0.000 2.324 88 D HA 0.209 4.807 4.640 -0.070 0.000 0.212 88 D C 0.053 176.606 176.300 0.422 0.000 0.984 88 D CA 0.806 54.957 54.000 0.252 0.000 0.885 88 D CB 0.538 41.461 40.800 0.205 0.000 0.996 88 D HN 0.378 nan 8.370 nan 0.000 0.505 89 V N 1.114 121.223 119.914 0.326 0.000 2.808 89 V HA 0.421 4.499 4.120 -0.070 0.000 0.308 89 V C -1.535 174.521 176.094 -0.063 0.000 1.099 89 V CA -1.013 61.315 62.300 0.047 0.000 0.920 89 V CB 2.650 34.406 31.823 -0.110 0.000 1.014 89 V HN -0.046 nan 8.190 nan 0.000 0.425 90 L N 5.765 126.776 121.223 -0.353 0.000 2.381 90 L HA 0.838 5.136 4.340 -0.070 0.000 0.274 90 L C -1.065 175.656 176.870 -0.249 0.000 0.988 90 L CA -0.161 54.495 54.840 -0.306 0.000 0.824 90 L CB 2.034 43.783 42.059 -0.517 0.000 1.263 90 L HN 0.414 nan 8.230 nan 0.000 0.410 91 V N 5.019 124.842 119.914 -0.152 0.000 2.350 91 V HA 0.460 4.538 4.120 -0.070 0.000 0.285 91 V C -0.333 175.709 176.094 -0.088 0.000 1.014 91 V CA -0.680 61.547 62.300 -0.122 0.000 0.831 91 V CB 1.358 33.123 31.823 -0.097 0.000 1.000 91 V HN 0.736 nan 8.190 nan 0.000 0.433 92 N N 3.966 122.612 118.700 -0.091 0.000 2.555 92 N HA 0.116 4.814 4.740 -0.070 0.000 0.244 92 N C 0.705 176.192 175.510 -0.039 0.000 1.114 92 N CA 0.123 53.133 53.050 -0.066 0.000 0.963 92 N CB 0.840 39.285 38.487 -0.070 0.000 1.276 92 N HN 0.790 nan 8.380 nan 0.000 0.510 93 N N 1.267 119.959 118.700 -0.014 0.000 2.463 93 N HA 0.067 4.765 4.740 -0.070 0.000 0.183 93 N C 0.226 175.758 175.510 0.037 0.000 1.064 93 N CA -0.173 52.880 53.050 0.006 0.000 0.879 93 N CB 0.309 38.803 38.487 0.013 0.000 1.148 93 N HN 0.374 nan 8.380 nan 0.000 0.451 94 A N 0.196 123.052 122.820 0.059 0.000 2.511 94 A HA 0.429 4.707 4.320 -0.070 0.000 0.242 94 A C -0.058 177.579 177.584 0.089 0.000 1.069 94 A CA 0.270 52.367 52.037 0.101 0.000 0.763 94 A CB 0.029 19.116 19.000 0.145 0.000 1.001 94 A HN 0.264 nan 8.150 nan 0.000 0.498 95 S N 0.745 116.517 115.700 0.120 0.000 2.626 95 S HA 0.573 5.001 4.470 -0.070 0.000 0.275 95 S C -0.532 174.186 174.600 0.196 0.000 1.175 95 S CA 0.072 58.361 58.200 0.149 0.000 0.982 95 S CB 0.788 64.078 63.200 0.150 0.000 1.093 95 S HN 1.928 nan 8.310 nan 0.000 0.472 96 A N 3.750 126.694 122.820 0.207 0.000 2.327 96 A HA 0.810 5.088 4.320 -0.070 0.000 0.283 96 A C -0.773 176.967 177.584 0.259 0.000 1.127 96 A CA -0.389 51.787 52.037 0.232 0.000 0.810 96 A CB 0.143 19.259 19.000 0.194 0.000 1.066 96 A HN 1.262 nan 8.150 nan 0.000 0.492 97 F N 3.916 123.884 119.950 0.030 0.000 3.051 97 F HA 0.556 5.045 4.527 -0.064 0.000 0.363 97 F C -1.461 174.387 175.800 0.080 0.000 1.257 97 F CA -0.548 57.371 58.000 -0.136 0.000 1.126 97 F CB 0.957 39.801 39.000 -0.260 0.000 1.476 97 F HN 0.734 nan 8.300 nan 0.000 0.576 98 Y N 3.865 123.963 120.300 -0.337 0.000 2.641 98 Y HA 0.748 5.257 4.550 -0.069 0.000 0.333 98 Y C -3.240 172.129 175.900 -0.885 0.000 1.174 98 Y CA -3.125 54.684 58.100 -0.485 0.000 1.057 98 Y CB 0.528 38.844 38.460 -0.240 0.000 1.322 98 Y HN 0.175 nan 8.280 nan 0.000 0.457 99 P HA 0.245 nan 4.420 nan 0.000 0.275 99 P C -0.387 176.673 177.300 -0.400 0.000 1.228 99 P CA -0.136 62.272 63.100 -1.154 0.000 0.786 99 P CB 1.136 32.356 31.700 -0.800 0.000 0.927 100 T N -1.444 112.911 114.554 -0.331 0.000 3.296 100 T HA 0.397 4.706 4.350 -0.070 0.000 0.333 100 T C -2.817 171.828 174.700 -0.092 0.000 1.280 100 T CA -2.172 59.854 62.100 -0.123 0.000 1.558 100 T CB -0.203 68.620 68.868 -0.074 0.000 0.929 100 T HN 0.084 nan 8.240 nan 0.000 0.596 101 P HA 0.189 nan 4.420 nan 0.000 0.265 101 P C 1.066 178.354 177.300 -0.020 0.000 1.193 101 P CA -0.391 62.684 63.100 -0.041 0.000 0.765 101 P CB 0.710 32.389 31.700 -0.034 0.000 0.823 102 L N 1.854 123.073 121.223 -0.006 0.000 2.201 102 L HA -0.037 4.261 4.340 -0.070 0.000 0.212 102 L C 0.956 177.825 176.870 -0.001 0.000 1.105 102 L CA 0.973 55.813 54.840 -0.001 0.000 0.775 102 L CB -0.250 41.812 42.059 0.006 0.000 0.913 102 L HN 0.209 nan 8.230 nan 0.000 0.440 114 K N 2.103 122.470 120.400 -0.054 0.000 2.368 114 K HA 0.381 4.659 4.320 -0.070 0.000 0.282 114 K C 1.227 177.821 176.600 -0.010 0.000 1.035 114 K CA 0.086 56.353 56.287 -0.033 0.000 0.973 114 K CB 0.901 33.371 32.500 -0.049 0.000 0.957 114 K HN 0.397 nan 8.250 nan 0.000 0.474 115 T N -0.882 113.674 114.554 0.003 0.000 2.855 115 T HA -0.044 4.264 4.350 -0.070 0.000 0.314 115 T C 1.316 176.029 174.700 0.023 0.000 1.077 115 T CA -0.729 61.377 62.100 0.010 0.000 1.095 115 T CB 1.065 69.940 68.868 0.011 0.000 0.987 115 T HN 0.313 nan 8.240 nan 0.000 0.546 116 V N 1.183 121.109 119.914 0.020 0.000 2.407 116 V HA -0.112 3.966 4.120 -0.070 0.000 0.248 116 V C 2.599 178.712 176.094 0.032 0.000 1.055 116 V CA 1.931 64.247 62.300 0.027 0.000 1.049 116 V CB -0.805 31.027 31.823 0.015 0.000 0.662 116 V HN 0.905 nan 8.190 nan 0.000 0.455 117 E N -0.332 119.883 120.200 0.024 0.000 2.150 117 E HA -0.138 4.170 4.350 -0.070 0.000 0.193 117 E C 2.228 178.850 176.600 0.036 0.000 0.985 117 E CA 1.616 58.031 56.400 0.024 0.000 0.814 117 E CB -0.500 29.210 29.700 0.016 0.000 0.752 117 E HN 0.630 nan 8.360 nan 0.000 0.466 118 T N 1.726 116.306 114.554 0.043 0.000 2.746 118 T HA -0.159 4.149 4.350 -0.070 0.000 0.267 118 T C 1.908 176.670 174.700 0.102 0.000 1.039 118 T CA 1.261 63.398 62.100 0.061 0.000 1.142 118 T CB -0.092 68.808 68.868 0.052 0.000 0.866 118 T HN 0.251 nan 8.240 nan 0.000 0.444 119 Q N 0.352 120.225 119.800 0.122 0.000 2.084 119 Q HA -0.064 4.234 4.340 -0.070 0.000 0.202 119 Q C 2.563 178.614 176.000 0.085 0.000 0.978 119 Q CA 1.113 57.029 55.803 0.188 0.000 0.844 119 Q CB -0.501 28.358 28.738 0.201 0.000 0.898 119 Q HN 0.339 nan 8.270 nan 0.000 0.426 120 V N 1.422 121.367 119.914 0.050 0.000 2.252 120 V HA -0.345 3.733 4.120 -0.070 0.000 0.249 120 V C 2.375 178.484 176.094 0.026 0.000 1.056 120 V CA 2.025 64.339 62.300 0.023 0.000 1.022 120 V CB -1.190 30.642 31.823 0.015 0.000 0.641 120 V HN 0.452 nan 8.190 nan 0.000 0.445 121 A N -0.519 122.324 122.820 0.037 0.000 1.917 121 A HA -0.287 3.991 4.320 -0.070 0.000 0.219 121 A C 2.186 179.796 177.584 0.044 0.000 1.182 121 A CA 2.252 54.310 52.037 0.036 0.000 0.633 121 A CB -0.503 18.519 19.000 0.037 0.000 0.819 121 A HN 0.680 nan 8.150 nan 0.000 0.448 122 E N -0.535 119.711 120.200 0.076 0.000 2.051 122 E HA -0.046 4.262 4.350 -0.070 0.000 0.189 122 E C 2.048 178.682 176.600 0.057 0.000 0.979 122 E CA 1.034 57.493 56.400 0.098 0.000 0.803 122 E CB -0.222 29.603 29.700 0.209 0.000 0.761 122 E HN 0.603 nan 8.360 nan 0.000 0.451 123 L N 0.757 121.985 121.223 0.007 0.000 2.068 123 L HA -0.116 4.182 4.340 -0.070 0.000 0.204 123 L C 2.298 179.171 176.870 0.004 0.000 1.076 123 L CA 0.483 55.305 54.840 -0.031 0.000 0.753 123 L CB -0.167 41.815 42.059 -0.127 0.000 0.910 123 L HN 0.180 nan 8.230 nan 0.000 0.439 124 I N -0.150 120.419 120.570 -0.002 0.000 2.500 124 I HA -0.063 4.065 4.170 -0.070 0.000 0.252 124 I C 2.582 178.700 176.117 0.002 0.000 1.142 124 I CA 1.266 62.561 61.300 -0.009 0.000 1.451 124 I CB -1.958 36.033 38.000 -0.015 0.000 1.093 124 I HN 0.190 nan 8.210 nan 0.000 0.430 125 G N 1.619 110.427 108.800 0.013 0.000 2.484 125 G HA2 -0.290 3.628 3.960 -0.070 0.000 0.215 125 G HA3 -0.290 3.628 3.960 -0.070 0.000 0.215 125 G C 1.756 176.667 174.900 0.018 0.000 1.219 125 G CA 2.007 47.117 45.100 0.018 0.000 0.791 125 G HN 0.447 nan 8.290 nan 0.000 0.550 126 T N -0.820 113.749 114.554 0.024 0.000 2.746 126 T HA -0.108 4.200 4.350 -0.070 0.000 0.267 126 T C 2.042 176.759 174.700 0.028 0.000 1.039 126 T CA 1.555 63.672 62.100 0.029 0.000 1.142 126 T CB -0.289 68.617 68.868 0.063 0.000 0.866 126 T HN 0.206 nan 8.240 nan 0.000 0.444 127 N N 1.148 119.863 118.700 0.026 0.000 2.446 127 N HA 0.301 4.999 4.740 -0.070 0.000 0.179 127 N C 1.567 177.067 175.510 -0.016 0.000 1.054 127 N CA 1.047 54.098 53.050 0.002 0.000 0.905 127 N CB 0.309 38.781 38.487 -0.026 0.000 0.973 127 N HN 0.685 nan 8.380 nan 0.000 0.448 128 A N -0.279 122.540 122.820 -0.001 0.000 1.690 128 A HA 0.203 4.481 4.320 -0.070 0.000 0.213 128 A C 1.584 179.201 177.584 0.055 0.000 1.785 128 A CA -0.128 51.913 52.037 0.006 0.000 1.230 128 A CB 0.111 19.096 19.000 -0.025 0.000 1.175 128 A HN -0.041 nan 8.150 nan 0.000 0.468 129 I N 1.283 121.884 120.570 0.052 0.000 2.233 129 I HA -0.091 4.037 4.170 -0.070 0.000 0.243 129 I C 2.897 179.111 176.117 0.162 0.000 1.093 129 I CA 1.719 63.090 61.300 0.119 0.000 1.380 129 I CB -1.727 36.316 38.000 0.072 0.000 1.067 129 I HN 0.344 nan 8.210 nan 0.000 0.413 130 A N 1.783 124.644 122.820 0.068 0.000 1.865 130 A HA -0.124 4.154 4.320 -0.070 0.000 0.217 130 A C 0.285 177.873 177.584 0.008 0.000 1.191 130 A CA 1.756 53.804 52.037 0.018 0.000 0.623 130 A CB -2.082 16.900 19.000 -0.031 0.000 0.826 130 A HN 0.268 nan 8.150 nan 0.000 0.444 131 P HA -0.209 nan 4.420 nan 0.000 0.216 131 P C 1.506 178.827 177.300 0.035 0.000 1.154 131 P CA 1.449 64.550 63.100 0.003 0.000 0.865 131 P CB -0.185 31.520 31.700 0.009 0.000 0.789 132 F N -0.130 119.794 119.950 -0.045 0.000 2.134 132 F HA -0.137 4.347 4.527 -0.072 0.000 0.299 132 F C 1.835 177.619 175.800 -0.027 0.000 1.097 132 F CA 1.450 59.429 58.000 -0.036 0.000 1.264 132 F CB -0.879 38.103 39.000 -0.031 0.000 1.001 132 F HN -0.237 nan 8.300 nan 0.000 0.479 133 L N -0.186 120.887 121.223 -0.250 0.000 2.131 133 L HA -0.139 4.159 4.340 -0.070 0.000 0.206 133 L C 2.441 179.181 176.870 -0.217 0.000 1.087 133 L CA 0.782 55.423 54.840 -0.331 0.000 0.767 133 L CB -0.668 41.330 42.059 -0.102 0.000 0.917 133 L HN 0.208 nan 8.230 nan 0.000 0.441 134 L N -0.722 120.426 121.223 -0.125 0.000 2.131 134 L HA -0.203 4.095 4.340 -0.070 0.000 0.210 134 L C 2.569 179.412 176.870 -0.044 0.000 1.092 134 L CA 1.351 56.148 54.840 -0.071 0.000 0.759 134 L CB -0.741 41.276 42.059 -0.070 0.000 0.903 134 L HN 0.255 nan 8.230 nan 0.000 0.435 135 T N -0.593 113.897 114.554 -0.107 0.000 2.737 135 T HA -0.157 4.151 4.350 -0.070 0.000 0.265 135 T C 1.955 176.609 174.700 -0.076 0.000 1.038 135 T CA 1.263 63.315 62.100 -0.079 0.000 1.144 135 T CB -0.131 68.677 68.868 -0.100 0.000 0.866 135 T HN 0.202 nan 8.240 nan 0.000 0.434 136 M N 1.125 120.581 119.600 -0.240 0.000 2.073 136 M HA -0.145 4.293 4.480 -0.070 0.000 0.258 136 M C 2.688 178.913 176.300 -0.123 0.000 1.070 136 M CA 1.580 56.736 55.300 -0.239 0.000 1.103 136 M CB -0.644 31.723 32.600 -0.389 0.000 1.321 136 M HN 0.165 nan 8.290 nan 0.000 0.405 137 S N 0.240 115.886 115.700 -0.090 0.000 2.368 137 S HA -0.138 4.290 4.470 -0.070 0.000 0.225 137 S C 1.604 176.227 174.600 0.037 0.000 1.030 137 S CA 1.222 59.401 58.200 -0.035 0.000 0.999 137 S CB -0.534 62.655 63.200 -0.019 0.000 0.844 137 S HN 0.396 nan 8.310 nan 0.000 0.459 138 F N 2.525 122.451 119.950 -0.040 0.000 2.065 138 F HA -0.245 4.243 4.527 -0.065 0.000 0.298 138 F C 2.337 178.137 175.800 0.000 0.000 1.112 138 F CA 1.492 59.502 58.000 0.017 0.000 1.212 138 F CB -0.654 38.341 39.000 -0.009 0.000 0.975 138 F HN 0.189 nan 8.300 nan 0.000 0.476 139 A N -0.669 122.198 122.820 0.077 0.000 1.929 139 A HA -0.173 4.105 4.320 -0.070 0.000 0.216 139 A C 2.036 179.526 177.584 -0.156 0.000 1.176 139 A CA 1.381 53.372 52.037 -0.077 0.000 0.628 139 A CB -0.915 18.014 19.000 -0.118 0.000 0.816 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 Q N -0.064 119.657 119.800 -0.132 0.000 2.112 140 Q HA -0.159 4.139 4.340 -0.070 0.000 0.206 140 Q C 2.047 177.957 176.000 -0.150 0.000 0.987 140 Q CA 1.676 57.402 55.803 -0.129 0.000 0.858 140 Q CB -0.217 28.452 28.738 -0.114 0.000 0.905 140 Q HN 0.438 nan 8.270 nan 0.000 0.420 141 R N 0.168 120.557 120.500 -0.186 0.000 2.285 141 R HA 0.008 4.307 4.340 -0.070 0.000 0.213 141 R C 0.487 176.634 176.300 -0.256 0.000 1.068 141 R CA 0.357 56.272 56.100 -0.309 0.000 1.004 141 R CB -0.161 29.899 30.300 -0.400 0.000 0.873 141 R HN 0.399 nan 8.270 nan 0.000 0.467 153 N N 5.033 123.764 118.700 0.052 0.000 2.750 153 N HA 0.373 5.071 4.740 -0.070 0.000 0.253 153 N C -1.339 174.234 175.510 0.104 0.000 1.408 153 N CA -0.304 52.784 53.050 0.063 0.000 0.780 153 N CB 0.316 38.831 38.487 0.045 0.000 1.191 153 N HN 0.643 nan 8.380 nan 0.000 0.511 154 L N 1.288 122.588 121.223 0.128 0.000 2.305 154 L HA 0.616 4.914 4.340 -0.070 0.000 0.281 154 L C 0.422 177.392 176.870 0.167 0.000 1.085 154 L CA -0.458 54.513 54.840 0.218 0.000 0.813 154 L CB 1.188 43.411 42.059 0.273 0.000 1.157 154 L HN 0.527 nan 8.230 nan 0.000 0.436 155 S N 3.270 119.039 115.700 0.114 0.000 2.588 155 S HA 0.728 5.156 4.470 -0.070 0.000 0.269 155 S C -1.050 173.395 174.600 -0.258 0.000 1.157 155 S CA -0.897 57.273 58.200 -0.049 0.000 0.824 155 S CB 1.632 64.799 63.200 -0.056 0.000 1.126 155 S HN 0.417 nan 8.310 nan 0.000 0.464 156 I N 1.579 121.982 120.570 -0.278 0.000 2.474 156 I HA 0.599 4.727 4.170 -0.070 0.000 0.294 156 I C -1.112 174.886 176.117 -0.198 0.000 1.005 156 I CA -1.162 59.936 61.300 -0.338 0.000 1.113 156 I CB 2.172 39.957 38.000 -0.359 0.000 1.289 156 I HN 0.499 nan 8.210 nan 0.000 0.436 157 V N 5.184 124.991 119.914 -0.179 0.000 2.444 157 V HA 0.387 4.465 4.120 -0.070 0.000 0.294 157 V C -0.436 175.595 176.094 -0.105 0.000 1.022 157 V CA -0.805 61.422 62.300 -0.121 0.000 0.850 157 V CB 1.697 33.458 31.823 -0.103 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 N N 4.380 123.030 118.700 -0.083 0.000 2.419 158 N HA 0.416 5.114 4.740 -0.070 0.000 0.277 158 N C -0.809 174.666 175.510 -0.058 0.000 1.006 158 N CA -0.587 52.422 53.050 -0.069 0.000 0.923 158 N CB 2.109 40.558 38.487 -0.063 0.000 1.140 158 N HN 0.418 nan 8.380 nan 0.000 0.488 159 L N 2.639 123.832 121.223 -0.051 0.000 2.325 159 L HA 0.226 4.524 4.340 -0.070 0.000 0.284 159 L C 0.667 177.506 176.870 -0.051 0.000 1.089 159 L CA 0.002 54.815 54.840 -0.045 0.000 0.836 159 L CB -0.374 41.664 42.059 -0.035 0.000 1.184 159 L HN 0.560 nan 8.230 nan 0.000 0.444 160 C N 2.455 121.719 119.300 -0.060 0.000 2.522 160 C HA 0.546 4.964 4.460 -0.070 0.000 0.301 160 C C 0.394 175.336 174.990 -0.079 0.000 2.987 160 C CA -0.528 58.442 59.018 -0.079 0.000 1.903 160 C CB 1.696 29.384 27.740 -0.087 0.000 2.744 160 C HN 0.761 nan 8.230 nan 0.000 0.376 161 D N -1.103 119.241 120.400 -0.093 0.000 2.764 161 D HA 0.387 4.985 4.640 -0.070 0.000 0.227 161 D C 0.070 176.326 176.300 -0.073 0.000 1.347 161 D CA -0.154 53.801 54.000 -0.075 0.000 0.953 161 D CB 1.679 42.451 40.800 -0.046 0.000 1.476 161 D HN 0.544 nan 8.370 nan 0.000 0.585 162 A N 3.766 126.552 122.820 -0.057 0.000 2.168 162 A HA -0.052 4.226 4.320 -0.070 0.000 0.215 162 A C 1.503 179.075 177.584 -0.020 0.000 1.152 162 A CA 0.793 52.806 52.037 -0.040 0.000 0.716 162 A CB -0.134 18.848 19.000 -0.030 0.000 0.794 162 A HN 0.549 nan 8.150 nan 0.000 0.465 163 M N 0.403 119.997 119.600 -0.010 0.000 2.453 163 M HA 0.057 4.495 4.480 -0.070 0.000 0.239 163 M C 1.717 178.045 176.300 0.047 0.000 1.151 163 M CA 0.278 55.597 55.300 0.032 0.000 0.989 163 M CB -0.636 31.994 32.600 0.051 0.000 1.548 163 M HN 0.381 nan 8.290 nan 0.000 0.479 164 V N -1.466 118.441 119.914 -0.011 0.000 2.546 164 V HA -0.197 3.881 4.120 -0.070 0.000 0.254 164 V C 1.232 177.399 176.094 0.122 0.000 1.076 164 V CA 1.895 64.177 62.300 -0.031 0.000 1.087 164 V CB -0.706 30.909 31.823 -0.347 0.000 0.674 164 V HN 0.290 nan 8.190 nan 0.000 0.470 165 D N -0.286 120.165 120.400 0.085 0.000 2.360 165 D HA 0.118 4.716 4.640 -0.070 0.000 0.210 165 D C 0.839 177.205 176.300 0.110 0.000 1.047 165 D CA 0.405 54.482 54.000 0.127 0.000 0.854 165 D CB 0.354 41.207 40.800 0.088 0.000 0.936 165 D HN 0.628 nan 8.370 nan 0.000 0.514 166 Q N 1.270 121.133 119.800 0.105 0.000 2.943 166 Q HA 0.222 4.520 4.340 -0.070 0.000 0.327 166 Q C -2.299 173.780 176.000 0.132 0.000 0.937 166 Q CA -1.276 54.592 55.803 0.109 0.000 0.914 166 Q CB 2.010 30.807 28.738 0.098 0.000 1.339 166 Q HN 0.099 nan 8.270 nan 0.000 0.417 170 A N 2.809 125.760 122.820 0.219 0.000 2.887 170 A HA -0.186 4.092 4.320 -0.070 0.000 0.257 170 A C -0.357 177.235 177.584 0.013 0.000 1.372 170 A CA 1.691 53.790 52.037 0.104 0.000 0.879 170 A CB -2.644 16.374 19.000 0.031 0.000 1.082 170 A HN 1.072 nan 8.150 nan 0.000 0.703 171 F N 0.490 120.472 119.950 0.053 0.000 2.925 171 F HA 0.297 4.784 4.527 -0.068 0.000 0.302 171 F C 1.733 177.600 175.800 0.112 0.000 1.189 171 F CA 0.644 58.685 58.000 0.069 0.000 1.346 171 F CB 0.195 39.266 39.000 0.119 0.000 0.954 171 F HN 0.193 nan 8.300 nan 0.000 0.506 172 S N 0.281 116.068 115.700 0.145 0.000 2.359 172 S HA -0.210 4.218 4.470 -0.070 0.000 0.223 172 S C 2.238 176.888 174.600 0.083 0.000 1.039 172 S CA 1.515 59.775 58.200 0.100 0.000 1.042 172 S CB -0.257 62.968 63.200 0.042 0.000 0.915 172 S HN 0.450 nan 8.310 nan 0.000 0.439 173 L N -0.430 120.823 121.223 0.050 0.000 2.072 173 L HA -0.095 4.203 4.340 -0.070 0.000 0.205 173 L C 2.339 179.245 176.870 0.061 0.000 1.079 173 L CA 1.457 56.311 54.840 0.023 0.000 0.752 173 L CB -0.596 41.451 42.059 -0.020 0.000 0.906 173 L HN 0.341 nan 8.230 nan 0.000 0.436 174 Y N 1.092 121.390 120.300 -0.002 0.000 2.114 174 Y HA -0.368 4.138 4.550 -0.072 0.000 0.282 174 Y C 2.505 178.489 175.900 0.139 0.000 1.165 174 Y CA 2.190 60.344 58.100 0.091 0.000 1.148 174 Y CB -0.530 38.093 38.460 0.272 0.000 0.972 174 Y HN 0.230 nan 8.280 nan 0.000 0.504 175 N N -0.342 118.421 118.700 0.105 0.000 2.188 175 N HA -0.203 4.495 4.740 -0.070 0.000 0.184 175 N C 1.857 177.394 175.510 0.045 0.000 1.018 175 N CA 1.560 54.636 53.050 0.043 0.000 0.858 175 N CB -0.182 38.425 38.487 0.199 0.000 0.989 175 N HN 0.463 nan 8.380 nan 0.000 0.426 176 M N 0.110 119.719 119.600 0.014 0.000 2.149 176 M HA -0.093 4.345 4.480 -0.070 0.000 0.261 176 M C 2.275 178.564 176.300 -0.018 0.000 1.064 176 M CA 1.698 56.992 55.300 -0.009 0.000 1.102 176 M CB -0.393 32.193 32.600 -0.024 0.000 1.369 176 M HN 0.218 nan 8.290 nan 0.000 0.408 177 G N 0.149 108.904 108.800 -0.074 0.000 2.404 177 G HA2 -0.155 3.763 3.960 -0.070 0.000 0.215 177 G HA3 -0.155 3.763 3.960 -0.070 0.000 0.215 177 G C 1.660 176.479 174.900 -0.135 0.000 1.174 177 G CA 0.538 45.581 45.100 -0.096 0.000 0.780 177 G HN 0.216 nan 8.290 nan 0.000 0.537 178 K N 0.284 120.529 120.400 -0.258 0.000 2.148 178 K HA -0.020 4.258 4.320 -0.070 0.000 0.204 178 K C 2.031 178.536 176.600 -0.159 0.000 1.050 178 K CA 0.643 56.776 56.287 -0.256 0.000 0.942 178 K CB -0.526 31.724 32.500 -0.417 0.000 0.724 178 K HN 0.435 nan 8.250 nan 0.000 0.446 179 H N 0.309 119.299 119.070 -0.133 0.000 2.353 179 H HA -0.027 4.490 4.556 -0.066 0.000 0.300 179 H C 1.899 177.184 175.328 -0.072 0.000 1.090 179 H CA 1.493 57.492 56.048 -0.082 0.000 1.327 179 H CB 0.207 29.932 29.762 -0.062 0.000 1.383 179 H HN 0.185 nan 8.280 nan 0.000 0.508 180 A N 1.065 123.912 122.820 0.044 0.000 1.972 180 A HA -0.139 4.139 4.320 -0.070 0.000 0.219 180 A C 2.422 179.990 177.584 -0.026 0.000 1.169 180 A CA 1.028 53.061 52.037 -0.007 0.000 0.635 180 A CB -0.615 18.365 19.000 -0.034 0.000 0.810 180 A HN 0.263 nan 8.150 nan 0.000 0.446 181 L N -0.113 121.084 121.223 -0.043 0.000 2.083 181 L HA -0.091 4.207 4.340 -0.070 0.000 0.209 181 L C 2.415 179.256 176.870 -0.048 0.000 1.083 181 L CA 1.666 56.479 54.840 -0.046 0.000 0.752 181 L CB -0.638 41.380 42.059 -0.067 0.000 0.899 181 L HN 0.170 nan 8.230 nan 0.000 0.433 182 V N -0.059 119.814 119.914 -0.067 0.000 2.287 182 V HA -0.241 3.837 4.120 -0.070 0.000 0.248 182 V C 2.630 178.704 176.094 -0.032 0.000 1.053 182 V CA 1.816 64.078 62.300 -0.063 0.000 1.027 182 V CB -1.613 30.152 31.823 -0.098 0.000 0.646 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 G N -0.056 108.733 108.800 -0.018 0.000 2.476 183 G HA2 -0.307 3.611 3.960 -0.070 0.000 0.218 183 G HA3 -0.307 3.611 3.960 -0.070 0.000 0.218 183 G C 1.596 176.493 174.900 -0.006 0.000 1.164 183 G CA 1.359 46.454 45.100 -0.009 0.000 0.768 183 G HN 0.455 nan 8.290 nan 0.000 0.560 184 L N 0.964 122.185 121.223 -0.003 0.000 2.046 184 L HA -0.027 4.271 4.340 -0.070 0.000 0.208 184 L C 2.913 179.792 176.870 0.015 0.000 1.077 184 L CA 2.742 57.598 54.840 0.026 0.000 0.747 184 L CB -1.044 41.045 42.059 0.050 0.000 0.896 184 L HN 0.212 nan 8.230 nan 0.000 0.432 185 T N -0.552 113.997 114.554 -0.008 0.000 2.684 185 T HA -0.237 4.071 4.350 -0.070 0.000 0.267 185 T C 1.812 176.504 174.700 -0.014 0.000 1.036 185 T CA 2.010 64.098 62.100 -0.020 0.000 1.148 185 T CB -0.240 68.608 68.868 -0.034 0.000 0.863 185 T HN 0.518 nan 8.240 nan 0.000 0.436 186 Q N 0.530 120.324 119.800 -0.011 0.000 2.049 186 Q HA -0.012 4.286 4.340 -0.070 0.000 0.198 186 Q C 2.841 178.842 176.000 0.002 0.000 0.971 186 Q CA 1.251 57.050 55.803 -0.007 0.000 0.833 186 Q CB -0.236 28.498 28.738 -0.007 0.000 0.896 186 Q HN 0.361 nan 8.270 nan 0.000 0.434 187 S N 0.971 116.677 115.700 0.010 0.000 2.359 187 S HA -0.229 4.199 4.470 -0.070 0.000 0.223 187 S C 2.071 176.689 174.600 0.029 0.000 1.039 187 S CA 1.336 59.550 58.200 0.022 0.000 1.042 187 S CB -0.356 62.862 63.200 0.030 0.000 0.915 187 S HN 0.516 nan 8.310 nan 0.000 0.439 188 A N 1.314 124.152 122.820 0.030 0.000 1.898 188 A HA 0.188 4.466 4.320 -0.070 0.000 0.216 188 A C 2.358 179.949 177.584 0.011 0.000 1.181 188 A CA 1.639 53.690 52.037 0.022 0.000 0.620 188 A CB -1.120 17.889 19.000 0.015 0.000 0.819 188 A HN 0.518 nan 8.150 nan 0.000 0.442 189 A N -0.142 122.678 122.820 0.000 0.000 1.892 189 A HA -0.153 4.125 4.320 -0.070 0.000 0.218 189 A C 2.213 179.800 177.584 0.004 0.000 1.188 189 A CA 1.695 53.728 52.037 -0.007 0.000 0.631 189 A CB -0.659 18.328 19.000 -0.021 0.000 0.822 189 A HN 0.485 nan 8.150 nan 0.000 0.447 190 L N -1.332 119.897 121.223 0.010 0.000 2.027 190 L HA -0.181 4.117 4.340 -0.070 0.000 0.206 190 L C 2.734 179.629 176.870 0.043 0.000 1.074 190 L CA 1.926 56.777 54.840 0.018 0.000 0.745 190 L CB -0.356 41.713 42.059 0.017 0.000 0.898 190 L HN 0.599 nan 8.230 nan 0.000 0.433 191 E N -0.013 120.216 120.200 0.049 0.000 2.152 191 E HA -0.145 4.163 4.350 -0.070 0.000 0.192 191 E C 2.059 178.731 176.600 0.119 0.000 0.983 191 E CA 0.665 57.109 56.400 0.073 0.000 0.818 191 E CB 0.208 29.936 29.700 0.048 0.000 0.758 191 E HN 0.463 nan 8.360 nan 0.000 0.467 192 L N -0.321 120.955 121.223 0.088 0.000 2.616 192 L HA 0.256 4.555 4.340 -0.070 0.000 0.229 192 L C 2.270 179.265 176.870 0.208 0.000 1.110 192 L CA 0.236 55.150 54.840 0.123 0.000 0.884 192 L CB 0.088 42.159 42.059 0.021 0.000 1.115 192 L HN 0.112 nan 8.230 nan 0.000 0.481 193 A N 1.613 124.510 122.820 0.127 0.000 1.892 193 A HA -0.156 4.122 4.320 -0.070 0.000 0.218 193 A C -0.051 177.595 177.584 0.102 0.000 1.188 193 A CA 1.793 53.880 52.037 0.083 0.000 0.631 193 A CB -1.753 17.261 19.000 0.024 0.000 0.822 193 A HN 0.266 nan 8.150 nan 0.000 0.447 194 P HA -0.155 nan 4.420 nan 0.000 0.218 194 P C 0.361 177.593 177.300 -0.113 0.000 1.146 194 P CA 1.103 64.197 63.100 -0.010 0.000 0.813 194 P CB -0.177 31.490 31.700 -0.055 0.000 0.778 195 Y N -1.893 118.417 120.300 0.017 0.000 2.466 195 Y HA 0.371 4.878 4.550 -0.071 0.000 0.272 195 Y C 1.829 177.748 175.900 0.030 0.000 1.169 195 Y CA 0.184 58.298 58.100 0.022 0.000 1.285 195 Y CB -0.817 37.660 38.460 0.028 0.000 1.078 195 Y HN -0.060 nan 8.280 nan 0.000 0.523 196 G N 1.275 110.166 108.800 0.152 0.000 2.249 196 G HA2 -0.314 3.604 3.960 -0.070 0.000 0.273 196 G HA3 -0.314 3.604 3.960 -0.070 0.000 0.273 196 G C -0.074 174.902 174.900 0.126 0.000 1.036 196 G CA 0.138 45.300 45.100 0.104 0.000 0.824 196 G HN 0.386 nan 8.290 nan 0.000 0.504 197 I N 0.649 121.313 120.570 0.158 0.000 2.297 197 I HA 0.332 4.460 4.170 -0.070 0.000 0.291 197 I C 1.002 177.164 176.117 0.076 0.000 1.033 197 I CA -0.688 60.705 61.300 0.155 0.000 1.253 197 I CB 0.819 38.948 38.000 0.216 0.000 1.396 197 I HN 0.046 nan 8.210 nan 0.000 0.476 198 R N 4.958 125.481 120.500 0.037 0.000 2.410 198 R HA 0.602 4.900 4.340 -0.070 0.000 0.288 198 R C -0.989 175.286 176.300 -0.042 0.000 1.051 198 R CA -0.567 55.525 56.100 -0.013 0.000 1.021 198 R CB 1.567 31.847 30.300 -0.033 0.000 1.032 198 R HN 0.341 nan 8.270 nan 0.000 0.481 199 V N 3.854 123.739 119.914 -0.049 0.000 2.443 199 V HA 0.368 4.446 4.120 -0.070 0.000 0.293 199 V C -0.482 175.577 176.094 -0.058 0.000 1.021 199 V CA -0.867 61.394 62.300 -0.065 0.000 0.848 199 V CB 1.465 33.257 31.823 -0.053 0.000 0.998 199 V HN 0.803 nan 8.190 nan 0.000 0.424 200 N N 2.195 120.855 118.700 -0.066 0.000 2.697 200 N HA 0.779 5.477 4.740 -0.070 0.000 0.272 200 N C -0.332 175.149 175.510 -0.049 0.000 1.381 200 N CA -0.373 52.648 53.050 -0.049 0.000 0.797 200 N CB 2.827 41.287 38.487 -0.045 0.000 1.523 200 N HN 0.795 nan 8.380 nan 0.000 0.518 201 G N -0.658 108.123 108.800 -0.033 0.000 2.619 201 G HA2 0.618 4.536 3.960 -0.070 0.000 0.296 201 G HA3 0.618 4.536 3.960 -0.070 0.000 0.296 201 G C -1.514 173.374 174.900 -0.020 0.000 1.334 201 G CA -0.336 44.743 45.100 -0.036 0.000 0.934 201 G HN 0.253 nan 8.290 nan 0.000 0.476 202 V N 0.293 120.190 119.914 -0.027 0.000 2.531 202 V HA 0.710 4.788 4.120 -0.070 0.000 0.301 202 V C -0.020 176.053 176.094 -0.035 0.000 1.034 202 V CA -0.697 61.592 62.300 -0.019 0.000 0.865 202 V CB 1.598 33.413 31.823 -0.013 0.000 0.995 202 V HN 1.213 nan 8.190 nan 0.000 0.424 203 A N 7.288 130.087 122.820 -0.035 0.000 2.399 203 A HA 0.851 5.129 4.320 -0.070 0.000 0.327 203 A C -2.817 174.738 177.584 -0.049 0.000 1.367 203 A CA -1.645 50.363 52.037 -0.048 0.000 0.842 203 A CB 0.719 19.688 19.000 -0.051 0.000 1.142 203 A HN 0.578 nan 8.150 nan 0.000 0.495 204 P HA 0.293 nan 4.420 nan 0.000 0.274 204 P C 0.980 178.232 177.300 -0.079 0.000 1.231 204 P CA 0.154 63.213 63.100 -0.069 0.000 0.790 204 P CB 1.346 32.993 31.700 -0.088 0.000 0.951 205 G N 1.165 109.923 108.800 -0.070 0.000 2.558 205 G HA2 0.213 4.131 3.960 -0.070 0.000 0.218 205 G HA3 0.213 4.131 3.960 -0.070 0.000 0.218 205 G C -0.254 174.563 174.900 -0.139 0.000 1.567 205 G CA 0.155 45.212 45.100 -0.072 0.000 0.950 205 G HN 0.528 nan 8.290 nan 0.000 0.517 206 V N -0.885 118.965 119.914 -0.107 0.000 2.347 206 V HA 0.724 4.802 4.120 -0.070 0.000 0.280 206 V C 0.053 176.083 176.094 -0.106 0.000 1.021 206 V CA -0.181 62.026 62.300 -0.155 0.000 0.847 206 V CB 0.734 32.490 31.823 -0.112 0.000 0.990 206 V HN 0.457 nan 8.190 nan 0.000 0.444 207 S N 4.775 120.395 115.700 -0.133 0.000 3.617 207 S HA 0.615 5.043 4.470 -0.070 0.000 0.220 207 S C 0.185 174.727 174.600 -0.097 0.000 1.040 207 S CA -0.839 57.305 58.200 -0.093 0.000 1.454 207 S CB 0.513 63.660 63.200 -0.089 0.000 1.045 207 S HN 0.789 nan 8.310 nan 0.000 0.658 208 L N 3.238 124.411 121.223 -0.083 0.000 2.615 208 L HA 0.125 4.423 4.340 -0.070 0.000 0.271 208 L C -0.176 176.638 176.870 -0.094 0.000 1.183 208 L CA -0.550 54.249 54.840 -0.068 0.000 0.933 208 L CB -0.104 41.925 42.059 -0.049 0.000 1.199 208 L HN 0.453 nan 8.230 nan 0.000 0.487 209 L N 5.526 126.704 121.223 -0.076 0.000 2.473 209 L HA 0.216 4.514 4.340 -0.070 0.000 0.268 209 L C -1.697 175.145 176.870 -0.047 0.000 1.215 209 L CA -1.428 53.360 54.840 -0.087 0.000 0.823 209 L CB -0.489 41.543 42.059 -0.046 0.000 1.099 209 L HN 0.361 nan 8.230 nan 0.000 0.483 210 P HA 0.005 nan 4.420 nan 0.000 0.268 210 P C 1.063 178.382 177.300 0.032 0.000 1.205 210 P CA -0.253 62.865 63.100 0.029 0.000 0.771 210 P CB 0.446 32.202 31.700 0.093 0.000 0.858 211 V N 0.761 120.695 119.914 0.033 0.000 2.720 211 V HA -0.206 3.872 4.120 -0.070 0.000 0.256 211 V C 1.722 177.837 176.094 0.034 0.000 1.082 211 V CA 1.981 64.298 62.300 0.028 0.000 1.101 211 V CB -1.869 29.968 31.823 0.023 0.000 0.693 211 V HN 0.520 nan 8.190 nan 0.000 0.479 212 A N -0.529 122.318 122.820 0.045 0.000 2.123 212 A HA 0.305 4.584 4.320 -0.070 0.000 0.214 212 A C 1.450 179.065 177.584 0.052 0.000 1.152 212 A CA 0.532 52.596 52.037 0.045 0.000 0.728 212 A CB -0.357 18.673 19.000 0.050 0.000 0.814 212 A HN 0.605 nan 8.150 nan 0.000 0.464 213 M N 1.191 120.827 119.600 0.059 0.000 2.217 213 M HA 0.358 4.796 4.480 -0.070 0.000 0.352 213 M C 0.702 177.037 176.300 0.059 0.000 1.376 213 M CA -0.097 55.245 55.300 0.070 0.000 1.107 213 M CB 0.562 33.208 32.600 0.077 0.000 1.723 213 M HN 0.300 nan 8.290 nan 0.000 0.461 214 G N 2.607 111.444 108.800 0.061 0.000 2.569 214 G HA2 0.065 3.983 3.960 -0.070 0.000 0.249 214 G HA3 0.065 3.983 3.960 -0.070 0.000 0.249 214 G C 0.368 175.301 174.900 0.056 0.000 1.216 214 G CA -0.427 44.703 45.100 0.050 0.000 0.845 214 G HN 0.908 nan 8.290 nan 0.000 0.568 215 E N -0.009 120.217 120.200 0.044 0.000 2.130 215 E HA -0.198 4.110 4.350 -0.070 0.000 0.196 215 E C 2.129 178.760 176.600 0.052 0.000 0.998 215 E CA 1.949 58.375 56.400 0.044 0.000 0.806 215 E CB -0.041 29.678 29.700 0.031 0.000 0.738 215 E HN 0.741 nan 8.360 nan 0.000 0.459 216 E N -0.052 120.176 120.200 0.047 0.000 2.072 216 E HA -0.222 4.086 4.350 -0.070 0.000 0.191 216 E C 2.015 178.651 176.600 0.061 0.000 0.985 216 E CA 1.317 57.743 56.400 0.043 0.000 0.801 216 E CB -0.123 29.596 29.700 0.032 0.000 0.750 216 E HN 0.369 nan 8.360 nan 0.000 0.452 217 E N 0.306 120.560 120.200 0.089 0.000 2.072 217 E HA -0.208 4.101 4.350 -0.070 0.000 0.191 217 E C 1.905 178.645 176.600 0.233 0.000 0.985 217 E CA 0.988 57.476 56.400 0.147 0.000 0.801 217 E CB 0.139 29.943 29.700 0.173 0.000 0.750 217 E HN 0.127 nan 8.360 nan 0.000 0.452 218 K N 0.468 120.975 120.400 0.179 0.000 2.044 218 K HA -0.187 4.091 4.320 -0.070 0.000 0.210 218 K C 1.852 178.556 176.600 0.175 0.000 1.049 218 K CA 1.693 58.086 56.287 0.177 0.000 0.927 218 K CB -0.107 32.451 32.500 0.097 0.000 0.713 218 K HN 0.150 nan 8.250 nan 0.000 0.443 219 D N 0.522 120.986 120.400 0.107 0.000 2.178 219 D HA -0.144 4.454 4.640 -0.070 0.000 0.202 219 D C 1.759 178.090 176.300 0.051 0.000 0.974 219 D CA 0.957 54.999 54.000 0.071 0.000 0.841 219 D CB -0.028 40.796 40.800 0.040 0.000 0.953 219 D HN 0.188 nan 8.370 nan 0.000 0.478 220 K N -0.207 120.209 120.400 0.028 0.000 2.044 220 K HA -0.189 4.089 4.320 -0.070 0.000 0.210 220 K C 2.118 178.641 176.600 -0.128 0.000 1.049 220 K CA 1.345 57.583 56.287 -0.082 0.000 0.927 220 K CB -0.210 32.201 32.500 -0.148 0.000 0.713 220 K HN 0.146 nan 8.250 nan 0.000 0.443 221 W N 0.814 122.112 121.300 -0.003 0.000 2.381 221 W HA -0.030 4.588 4.660 -0.069 0.000 0.301 221 W C 2.457 178.968 176.519 -0.014 0.000 1.205 221 W CA 0.982 58.322 57.345 -0.010 0.000 1.285 221 W CB -0.108 29.346 29.460 -0.010 0.000 1.133 221 W HN 0.071 nan 8.180 nan 0.000 0.521 222 R N 0.188 120.815 120.500 0.212 0.000 2.096 222 R HA -0.158 4.140 4.340 -0.070 0.000 0.240 222 R C 2.099 178.438 176.300 0.065 0.000 1.139 222 R CA 1.616 57.785 56.100 0.115 0.000 0.952 222 R CB -0.571 29.776 30.300 0.079 0.000 0.854 222 R HN 0.134 nan 8.270 nan 0.000 0.436 223 R N 0.690 121.210 120.500 0.035 0.000 2.303 223 R HA -0.119 4.179 4.340 -0.070 0.000 0.225 223 R C 1.618 177.909 176.300 -0.015 0.000 1.114 223 R CA 1.121 57.221 56.100 0.000 0.000 1.007 223 R CB 0.043 30.330 30.300 -0.021 0.000 0.861 223 R HN 0.246 nan 8.270 nan 0.000 0.471 224 K N -0.158 120.240 120.400 -0.004 0.000 2.361 224 K HA 0.069 4.347 4.320 -0.070 0.000 0.196 224 K C 0.244 176.850 176.600 0.010 0.000 1.039 224 K CA 0.258 56.534 56.287 -0.017 0.000 1.001 224 K CB 0.599 33.083 32.500 -0.026 0.000 0.795 224 K HN -0.085 nan 8.250 nan 0.000 0.495 225 V N 3.719 123.654 119.914 0.035 0.000 2.415 225 V HA 0.033 4.111 4.120 -0.070 0.000 0.267 225 V C -1.707 174.391 176.094 0.007 0.000 1.042 225 V CA -1.166 61.152 62.300 0.030 0.000 1.000 225 V CB 0.747 32.594 31.823 0.039 0.000 1.015 225 V HN 0.017 nan 8.190 nan 0.000 0.478 226 P HA -0.146 nan 4.420 nan 0.000 0.215 226 P C 0.610 177.906 177.300 -0.006 0.000 1.157 226 P CA 0.797 63.890 63.100 -0.011 0.000 0.874 226 P CB 0.168 31.859 31.700 -0.015 0.000 0.790 227 L N -0.351 120.870 121.223 -0.004 0.000 2.356 227 L HA 0.427 4.725 4.340 -0.070 0.000 0.282 227 L C 1.171 178.041 176.870 -0.002 0.000 1.132 227 L CA 0.476 55.313 54.840 -0.004 0.000 0.923 227 L CB -1.141 40.914 42.059 -0.007 0.000 1.278 227 L HN 0.318 nan 8.230 nan 0.000 0.436 228 G N 2.937 111.736 108.800 -0.002 0.000 2.179 228 G HA2 -0.295 3.623 3.960 -0.070 0.000 0.260 228 G HA3 -0.295 3.623 3.960 -0.070 0.000 0.260 228 G C 0.601 175.503 174.900 0.004 0.000 0.977 228 G CA 0.018 45.118 45.100 0.000 0.000 0.641 228 G HN 0.586 nan 8.290 nan 0.000 0.533 229 R N -1.105 119.399 120.500 0.007 0.000 3.264 229 R HA -0.208 4.090 4.340 -0.070 0.000 0.251 229 R C 0.723 177.036 176.300 0.021 0.000 0.971 229 R CA 2.043 58.151 56.100 0.013 0.000 0.658 229 R CB -2.252 28.051 30.300 0.006 0.000 1.095 229 R HN 1.384 nan 8.270 nan 0.000 0.443 230 R N -1.012 119.502 120.500 0.024 0.000 2.692 230 R HA 0.325 4.623 4.340 -0.070 0.000 0.269 230 R C -0.416 175.897 176.300 0.023 0.000 1.030 230 R CA -1.175 54.939 56.100 0.025 0.000 0.882 230 R CB 1.347 31.655 30.300 0.014 0.000 1.250 230 R HN 0.050 nan 8.270 nan 0.000 0.465 231 E N 1.905 122.116 120.200 0.018 0.000 2.373 231 E HA 0.348 4.656 4.350 -0.070 0.000 0.263 231 E C -0.383 176.211 176.600 -0.010 0.000 1.073 231 E CA -0.380 56.021 56.400 0.001 0.000 0.894 231 E CB 1.108 30.801 29.700 -0.012 0.000 1.008 231 E HN 0.661 nan 8.360 nan 0.000 0.420 232 A N 2.487 125.294 122.820 -0.022 0.000 2.498 232 A HA 0.207 4.485 4.320 -0.070 0.000 0.239 232 A C 0.605 178.174 177.584 -0.024 0.000 1.068 232 A CA 0.161 52.184 52.037 -0.023 0.000 0.766 232 A CB -0.175 18.806 19.000 -0.031 0.000 1.003 232 A HN 0.745 nan 8.150 nan 0.000 0.497 233 S N 1.669 117.358 115.700 -0.018 0.000 2.600 233 S HA 0.442 4.871 4.470 -0.070 0.000 0.265 233 S C 1.311 175.899 174.600 -0.020 0.000 1.325 233 S CA -0.159 58.031 58.200 -0.016 0.000 1.002 233 S CB 1.063 64.257 63.200 -0.010 0.000 0.921 233 S HN 1.593 nan 8.310 nan 0.000 0.554 234 A N 0.352 123.161 122.820 -0.018 0.000 1.933 234 A HA -0.087 4.191 4.320 -0.070 0.000 0.218 234 A C 2.128 179.705 177.584 -0.012 0.000 1.175 234 A CA 1.613 53.639 52.037 -0.018 0.000 0.628 234 A CB -1.126 17.865 19.000 -0.015 0.000 0.814 234 A HN 1.013 nan 8.150 nan 0.000 0.444 235 E N -0.261 119.935 120.200 -0.007 0.000 2.077 235 E HA -0.264 4.044 4.350 -0.070 0.000 0.193 235 E C 2.130 178.729 176.600 -0.002 0.000 0.989 235 E CA 1.403 57.802 56.400 -0.002 0.000 0.800 235 E CB -0.177 29.523 29.700 0.001 0.000 0.746 235 E HN 0.758 nan 8.360 nan 0.000 0.452 236 Q N -0.131 119.665 119.800 -0.007 0.000 2.096 236 Q HA -0.184 4.114 4.340 -0.070 0.000 0.204 236 Q C 2.219 178.214 176.000 -0.009 0.000 0.982 236 Q CA 1.316 57.114 55.803 -0.009 0.000 0.850 236 Q CB -0.017 28.712 28.738 -0.014 0.000 0.901 236 Q HN 0.402 nan 8.270 nan 0.000 0.422 237 I N 0.470 121.032 120.570 -0.014 0.000 2.202 237 I HA -0.201 3.927 4.170 -0.070 0.000 0.242 237 I C 2.358 178.471 176.117 -0.006 0.000 1.091 237 I CA 1.285 62.575 61.300 -0.015 0.000 1.368 237 I CB -1.679 36.305 38.000 -0.027 0.000 1.058 237 I HN 0.107 nan 8.210 nan 0.000 0.410 238 A N 0.682 123.499 122.820 -0.005 0.000 1.933 238 A HA -0.225 4.053 4.320 -0.070 0.000 0.218 238 A C 2.011 179.604 177.584 0.014 0.000 1.175 238 A CA 1.879 53.915 52.037 -0.002 0.000 0.628 238 A CB -0.670 18.329 19.000 -0.001 0.000 0.814 238 A HN 0.349 nan 8.150 nan 0.000 0.444 239 D N 0.095 120.507 120.400 0.021 0.000 2.149 239 D HA -0.156 4.442 4.640 -0.070 0.000 0.194 239 D C 2.173 178.518 176.300 0.076 0.000 1.001 239 D CA 1.742 55.767 54.000 0.041 0.000 0.849 239 D CB -0.332 40.481 40.800 0.022 0.000 0.939 239 D HN 0.458 nan 8.370 nan 0.000 0.449 240 A N 0.303 123.159 122.820 0.061 0.000 1.929 240 A HA -0.065 4.213 4.320 -0.070 0.000 0.216 240 A C 2.546 180.203 177.584 0.122 0.000 1.176 240 A CA 0.885 52.986 52.037 0.106 0.000 0.628 240 A CB -0.526 18.508 19.000 0.056 0.000 0.816 240 A HN 0.137 nan 8.150 nan 0.000 0.444 241 V N 0.703 120.645 119.914 0.047 0.000 2.255 241 V HA -0.275 3.803 4.120 -0.070 0.000 0.247 241 V C 2.408 178.501 176.094 -0.002 0.000 1.051 241 V CA 1.868 64.170 62.300 0.003 0.000 1.018 241 V CB -0.771 31.032 31.823 -0.034 0.000 0.641 241 V HN 0.493 nan 8.190 nan 0.000 0.445 242 I N -0.317 120.268 120.570 0.024 0.000 2.208 242 I HA -0.231 3.897 4.170 -0.070 0.000 0.245 242 I C 2.336 178.494 176.117 0.069 0.000 1.097 242 I CA 1.666 62.984 61.300 0.029 0.000 1.363 242 I CB -1.311 36.722 38.000 0.055 0.000 1.051 242 I HN 0.399 nan 8.210 nan 0.000 0.413 243 F N 1.710 121.657 119.950 -0.005 0.000 2.095 243 F HA -0.211 4.312 4.527 -0.007 0.000 0.298 243 F C 2.326 178.129 175.800 0.006 0.000 1.104 243 F CA 1.699 59.702 58.000 0.005 0.000 1.232 243 F CB -0.586 38.415 39.000 0.002 0.000 0.987 243 F HN -0.050 nan 8.300 nan 0.000 0.475 244 L N 0.216 121.304 121.223 -0.226 0.000 2.201 244 L HA -0.134 4.165 4.340 -0.070 0.000 0.212 244 L C 2.413 179.131 176.870 -0.254 0.000 1.105 244 L CA 1.106 55.752 54.840 -0.323 0.000 0.775 244 L CB -0.692 41.310 42.059 -0.095 0.000 0.913 244 L HN 0.314 nan 8.230 nan 0.000 0.440 245 V N -3.827 115.988 119.914 -0.164 0.000 3.129 245 V HA 0.044 4.122 4.120 -0.070 0.000 0.259 245 V C 1.434 177.491 176.094 -0.061 0.000 1.116 245 V CA 0.358 62.596 62.300 -0.103 0.000 1.127 245 V CB -0.579 31.177 31.823 -0.112 0.000 0.742 245 V HN 0.396 nan 8.190 nan 0.000 0.474 246 S N 0.683 116.312 115.700 -0.118 0.000 2.624 246 S HA 0.521 4.949 4.470 -0.070 0.000 0.263 246 S C 1.471 176.009 174.600 -0.103 0.000 1.287 246 S CA 0.169 58.328 58.200 -0.068 0.000 0.990 246 S CB 0.952 64.126 63.200 -0.044 0.000 0.950 246 S HN 0.645 nan 8.310 nan 0.000 0.561 247 G N 0.395 109.171 108.800 -0.040 0.000 2.498 247 G HA2 -0.087 3.831 3.960 -0.070 0.000 0.219 247 G HA3 -0.087 3.831 3.960 -0.070 0.000 0.219 247 G C 1.122 176.003 174.900 -0.031 0.000 1.119 247 G CA 0.573 45.657 45.100 -0.027 0.000 0.766 247 G HN 0.711 nan 8.290 nan 0.000 0.552 248 S N 0.038 115.710 115.700 -0.046 0.000 2.607 248 S HA 0.308 4.736 4.470 -0.070 0.000 0.224 248 S C 1.755 176.288 174.600 -0.111 0.000 0.969 248 S CA 0.528 58.739 58.200 0.019 0.000 0.927 248 S CB 0.268 63.587 63.200 0.199 0.000 0.772 248 S HN 0.541 nan 8.310 nan 0.000 0.533 249 A N 0.340 122.966 122.820 -0.323 0.000 2.606 249 A HA 0.297 4.575 4.320 -0.070 0.000 0.290 249 A C 1.383 178.888 177.584 -0.132 0.000 1.174 249 A CA -0.358 51.451 52.037 -0.380 0.000 0.958 249 A CB 0.136 18.645 19.000 -0.818 0.000 1.194 249 A HN 0.139 nan 8.150 nan 0.000 0.526 250 Q N -1.266 118.510 119.800 -0.041 0.000 2.364 250 Q HA -0.144 4.154 4.340 -0.070 0.000 0.209 250 Q C 0.604 176.667 176.000 0.104 0.000 0.977 250 Q CA 1.280 57.096 55.803 0.023 0.000 0.885 250 Q CB -0.287 28.476 28.738 0.041 0.000 0.941 250 Q HN 0.855 nan 8.270 nan 0.000 0.464 251 Y N -0.294 119.992 120.300 -0.022 0.000 2.507 251 Y HA 0.284 4.788 4.550 -0.077 0.000 0.254 251 Y C 0.155 176.055 175.900 -0.000 0.000 1.171 251 Y CA -0.416 57.683 58.100 -0.002 0.000 1.238 251 Y CB 0.653 39.119 38.460 0.011 0.000 1.148 251 Y HN -0.120 nan 8.280 nan 0.000 0.525 252 I N 1.081 121.662 120.570 0.018 0.000 2.304 252 I HA 0.267 4.395 4.170 -0.070 0.000 0.291 252 I C 0.047 176.123 176.117 -0.069 0.000 1.018 252 I CA -0.107 61.183 61.300 -0.016 0.000 1.260 252 I CB 1.205 39.213 38.000 0.013 0.000 1.390 252 I HN -0.050 nan 8.210 nan 0.000 0.475 253 T N 3.576 118.078 114.554 -0.088 0.000 2.956 253 T HA 0.528 4.836 4.350 -0.070 0.000 0.312 253 T C 0.447 175.112 174.700 -0.058 0.000 1.151 253 T CA 0.295 62.351 62.100 -0.075 0.000 1.024 253 T CB 1.489 70.306 68.868 -0.084 0.000 1.140 253 T HN 0.936 nan 8.240 nan 0.000 0.473 254 G N 2.444 111.220 108.800 -0.041 0.000 2.153 254 G HA2 -0.218 3.700 3.960 -0.070 0.000 0.252 254 G HA3 -0.218 3.700 3.960 -0.070 0.000 0.252 254 G C 0.113 175.002 174.900 -0.018 0.000 0.994 254 G CA 0.499 45.582 45.100 -0.029 0.000 0.698 254 G HN 0.983 nan 8.290 nan 0.000 0.521 255 S N -0.389 115.304 115.700 -0.012 0.000 2.541 255 S HA 0.731 5.159 4.470 -0.070 0.000 0.283 255 S C 0.155 174.757 174.600 0.003 0.000 1.196 255 S CA -0.424 57.779 58.200 0.006 0.000 1.062 255 S CB 1.789 65.009 63.200 0.033 0.000 1.009 255 S HN 0.365 nan 8.310 nan 0.000 0.502 256 I N 3.103 123.674 120.570 0.002 0.000 2.411 256 I HA 0.362 4.490 4.170 -0.070 0.000 0.284 256 I C -0.813 175.306 176.117 0.003 0.000 1.012 256 I CA -0.335 60.961 61.300 -0.007 0.000 1.119 256 I CB 1.015 38.998 38.000 -0.028 0.000 1.261 256 I HN 0.469 nan 8.210 nan 0.000 0.448 257 I N 6.511 127.091 120.570 0.016 0.000 2.312 257 I HA 0.190 4.318 4.170 -0.070 0.000 0.291 257 I C 0.479 176.595 176.117 -0.001 0.000 1.031 257 I CA -0.481 60.830 61.300 0.019 0.000 1.293 257 I CB 0.802 38.833 38.000 0.051 0.000 1.403 257 I HN 0.509 nan 8.210 nan 0.000 0.484 258 K N 6.057 126.451 120.400 -0.009 0.000 2.379 258 K HA 0.301 4.579 4.320 -0.070 0.000 0.284 258 K C -0.839 175.750 176.600 -0.018 0.000 1.044 258 K CA -0.197 56.080 56.287 -0.018 0.000 0.974 258 K CB 0.773 33.263 32.500 -0.015 0.000 0.962 258 K HN 0.442 nan 8.250 nan 0.000 0.474 259 V N 5.952 125.853 119.914 -0.022 0.000 2.313 259 V HA 0.104 4.182 4.120 -0.070 0.000 0.262 259 V C -0.419 175.660 176.094 -0.026 0.000 1.011 259 V CA -0.516 61.770 62.300 -0.024 0.000 0.858 259 V CB 0.623 32.432 31.823 -0.023 0.000 1.104 259 V HN 0.989 nan 8.190 nan 0.000 0.456 260 D N 1.518 121.906 120.400 -0.020 0.000 2.539 260 D HA 0.152 4.750 4.640 -0.070 0.000 0.232 260 D C 1.343 177.640 176.300 -0.005 0.000 1.256 260 D CA 0.433 54.424 54.000 -0.015 0.000 0.810 260 D CB 0.719 41.513 40.800 -0.012 0.000 1.090 260 D HN 0.606 nan 8.370 nan 0.000 0.519 261 G N 0.589 109.383 108.800 -0.009 0.000 2.187 261 G HA2 -0.121 3.797 3.960 -0.070 0.000 0.261 261 G HA3 -0.121 3.797 3.960 -0.070 0.000 0.261 261 G C 1.261 176.160 174.900 -0.002 0.000 1.000 261 G CA 0.800 45.897 45.100 -0.005 0.000 0.718 261 G HN 1.464 nan 8.290 nan 0.000 0.519 262 G N -1.743 107.056 108.800 -0.002 0.000 2.157 262 G HA2 -0.136 3.782 3.960 -0.070 0.000 0.248 262 G HA3 -0.136 3.782 3.960 -0.070 0.000 0.248 262 G C 1.158 176.062 174.900 0.006 0.000 0.979 262 G CA 1.097 46.197 45.100 -0.000 0.000 0.650 262 G HN 1.635 nan 8.290 nan 0.000 0.529 263 L N 2.126 123.359 121.223 0.016 0.000 2.012 263 L HA -0.010 4.288 4.340 -0.070 0.000 0.210 263 L C 2.901 179.793 176.870 0.037 0.000 1.073 263 L CA 3.442 58.304 54.840 0.036 0.000 0.748 263 L CB -0.671 41.426 42.059 0.063 0.000 0.891 263 L HN 0.814 nan 8.230 nan 0.000 0.431 264 S N -1.283 114.436 115.700 0.032 0.000 2.500 264 S HA -0.128 4.300 4.470 -0.070 0.000 0.239 264 S C 1.762 176.380 174.600 0.029 0.000 0.989 264 S CA 1.276 59.496 58.200 0.034 0.000 0.951 264 S CB -0.845 62.369 63.200 0.023 0.000 0.759 264 S HN 0.551 nan 8.310 nan 0.000 0.523 265 L N 1.142 122.376 121.223 0.019 0.000 2.567 265 L HA 0.277 4.575 4.340 -0.070 0.000 0.225 265 L C -0.071 176.803 176.870 0.007 0.000 1.119 265 L CA -0.162 54.688 54.840 0.017 0.000 0.871 265 L CB 0.072 42.137 42.059 0.010 0.000 1.036 265 L HN 0.168 nan 8.230 nan 0.000 0.459 266 V N 0.820 120.725 119.914 -0.014 0.000 2.385 266 V HA 0.061 4.139 4.120 -0.070 0.000 0.269 266 V C 0.207 176.265 176.094 -0.060 0.000 1.043 266 V CA -0.843 61.405 62.300 -0.087 0.000 0.906 266 V CB 0.140 31.904 31.823 -0.098 0.000 0.995 266 V HN 0.390 nan 8.190 nan 0.000 0.467 267 H N 3.625 122.700 119.070 0.008 0.000 2.822 267 H HA 0.556 5.070 4.556 -0.069 0.000 0.373 267 H C 0.578 175.905 175.328 -0.001 0.000 1.223 267 H CA 0.142 56.194 56.048 0.006 0.000 1.436 267 H CB 0.288 30.053 29.762 0.005 0.000 1.439 267 H HN 0.768 nan 8.280 nan 0.000 0.618 268 A N 0.000 122.945 122.820 0.208 0.000 2.254 268 A HA 0.000 4.278 4.320 -0.070 0.000 0.244 268 A CA 0.000 52.114 52.037 0.129 0.000 0.836 268 A CB 0.000 19.055 19.000 0.091 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486