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 2woo_1_A DATA FIRST_RESID 7 DATA SEQUENCE PGTLENLLEQ TSLKWIFVGG KGGVGKTTTS CSLAIQMSKV RSSVLLISTD DATA SEQUENCE PAHNLSDAFG TKFGKDARKV PGFDNLSAME IDPNLSIQEM TEQAXXXXXX DATA SEQUENCE XXLSGMMQDL AFTIPGIDEA LAFAEILKQI KSMEFDCVIF DTAPTGHTLR DATA SEQUENCE FLNFPTVLEK ALGKLGGLSS RFGPMINQMG SIMGXXXXXQ DLFGKMESMR DATA SEQUENCE ANISEVNKQF KNPDLTTFVC VCISEFLSLY ETERMIQELT SYEIDTHNIV DATA SEQUENCE VNQLLLDPNT TCPQCMARRK MQQKYLAQIE ELYEDFHVVK VPQVPAEVRG DATA SEQUENCE TEALKSFSEM LVKPYV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.401 177.300 0.169 0.000 1.155 7 P CA 0.000 63.136 63.100 0.061 0.000 0.800 7 P CB 0.000 31.735 31.700 0.058 0.000 0.726 8 G N 0.527 109.400 108.800 0.121 0.000 2.991 8 G HA2 0.404 4.360 3.960 -0.007 0.000 0.262 8 G HA3 0.404 4.360 3.960 -0.007 0.000 0.262 8 G C -0.109 174.868 174.900 0.129 0.000 0.765 8 G CA 0.519 45.700 45.100 0.135 0.000 2.051 8 G HN 0.498 nan 8.290 nan 0.000 0.602 9 T N 0.329 114.983 114.554 0.167 0.000 2.957 9 T HA 0.213 4.559 4.350 -0.007 0.000 0.336 9 T C 0.574 175.290 174.700 0.026 0.000 1.462 9 T CA -0.683 61.467 62.100 0.083 0.000 1.073 9 T CB 0.885 69.792 68.868 0.065 0.000 1.319 9 T HN 0.057 nan 8.240 nan 0.000 0.485 10 L N 3.061 124.270 121.223 -0.023 0.000 2.747 10 L HA 0.166 4.502 4.340 -0.007 0.000 0.248 10 L C 1.933 178.746 176.870 -0.094 0.000 1.191 10 L CA 0.282 55.070 54.840 -0.087 0.000 1.003 10 L CB -0.214 41.807 42.059 -0.065 0.000 1.235 10 L HN 0.733 nan 8.230 nan 0.000 0.426 11 E N 1.398 121.557 120.200 -0.069 0.000 2.110 11 E HA -0.246 4.099 4.350 -0.007 0.000 0.193 11 E C 1.737 178.299 176.600 -0.064 0.000 0.988 11 E CA 1.703 58.077 56.400 -0.043 0.000 0.804 11 E CB 0.062 29.760 29.700 -0.004 0.000 0.745 11 E HN 0.699 nan 8.360 nan 0.000 0.458 12 N N -0.656 117.964 118.700 -0.134 0.000 2.585 12 N HA -0.157 4.579 4.740 -0.007 0.000 0.188 12 N C 1.140 176.622 175.510 -0.046 0.000 1.102 12 N CA 0.698 53.685 53.050 -0.105 0.000 0.920 12 N CB -0.004 38.344 38.487 -0.231 0.000 0.963 12 N HN 0.103 nan 8.380 nan 0.000 0.447 13 L N -0.044 121.138 121.223 -0.069 0.000 2.253 13 L HA 0.254 4.589 4.340 -0.007 0.000 0.205 13 L C 1.950 178.802 176.870 -0.029 0.000 1.078 13 L CA 0.805 55.621 54.840 -0.041 0.000 0.805 13 L CB -0.566 41.449 42.059 -0.073 0.000 0.963 13 L HN 0.244 nan 8.230 nan 0.000 0.459 14 L N -0.930 120.274 121.223 -0.033 0.000 2.217 14 L HA -0.131 4.205 4.340 -0.007 0.000 0.211 14 L C 2.405 179.267 176.870 -0.013 0.000 1.107 14 L CA 0.937 55.763 54.840 -0.023 0.000 0.783 14 L CB -0.376 41.672 42.059 -0.019 0.000 0.919 14 L HN 0.354 nan 8.230 nan 0.000 0.442 15 E N 0.701 120.896 120.200 -0.010 0.000 2.046 15 E HA -0.204 4.142 4.350 -0.007 0.000 0.190 15 E C 1.257 177.859 176.600 0.003 0.000 0.982 15 E CA 0.352 56.751 56.400 -0.001 0.000 0.800 15 E CB 0.183 29.885 29.700 0.003 0.000 0.756 15 E HN 0.351 nan 8.360 nan 0.000 0.449 16 Q N 1.487 121.292 119.800 0.009 0.000 2.388 16 Q HA -0.017 4.318 4.340 -0.007 0.000 0.246 16 Q C 0.434 176.439 176.000 0.009 0.000 1.246 16 Q CA 0.231 56.045 55.803 0.017 0.000 0.895 16 Q CB 0.327 29.089 28.738 0.040 0.000 1.510 16 Q HN 0.247 nan 8.270 nan 0.000 0.503 17 T N -1.827 112.728 114.554 0.002 0.000 3.148 17 T HA -0.049 4.297 4.350 -0.007 0.000 0.253 17 T C 1.504 176.197 174.700 -0.011 0.000 1.134 17 T CA 0.695 62.790 62.100 -0.009 0.000 1.051 17 T CB 0.123 68.986 68.868 -0.010 0.000 0.959 17 T HN 0.473 nan 8.240 nan 0.000 0.525 18 S N 0.942 116.643 115.700 0.001 0.000 2.461 18 S HA 0.169 4.635 4.470 -0.007 0.000 0.228 18 S C 0.700 175.301 174.600 0.002 0.000 1.005 18 S CA -0.376 57.826 58.200 0.003 0.000 0.942 18 S CB -0.671 62.541 63.200 0.020 0.000 0.776 18 S HN 0.308 nan 8.310 nan 0.000 0.514 19 L N 2.594 123.823 121.223 0.011 0.000 2.559 19 L HA 0.198 4.534 4.340 -0.007 0.000 0.274 19 L C 1.191 178.029 176.870 -0.054 0.000 1.205 19 L CA 0.780 55.633 54.840 0.021 0.000 0.907 19 L CB 0.159 42.238 42.059 0.033 0.000 1.153 19 L HN 0.226 nan 8.230 nan 0.000 0.490 20 K N 2.937 123.281 120.400 -0.094 0.000 2.387 20 K HA 0.153 4.469 4.320 -0.007 0.000 0.197 20 K C -0.521 175.792 176.600 -0.479 0.000 1.127 20 K CA 0.187 56.246 56.287 -0.380 0.000 0.950 20 K CB 0.681 32.771 32.500 -0.682 0.000 1.017 20 K HN 0.393 nan 8.250 nan 0.000 0.519 21 W N 1.711 123.098 121.300 0.144 0.000 2.683 21 W HA 0.488 5.144 4.660 -0.007 0.000 0.329 21 W C -0.845 175.722 176.519 0.080 0.000 1.037 21 W CA -0.759 56.674 57.345 0.146 0.000 1.232 21 W CB 0.962 30.621 29.460 0.331 0.000 1.390 21 W HN -0.158 nan 8.180 nan 0.000 0.465 22 I N 3.790 124.451 120.570 0.151 0.000 2.439 22 I HA 0.283 4.448 4.170 -0.007 0.000 0.285 22 I C -0.818 175.246 176.117 -0.089 0.000 1.021 22 I CA -0.757 60.578 61.300 0.058 0.000 1.091 22 I CB 1.099 39.084 38.000 -0.025 0.000 1.242 22 I HN 0.066 nan 8.210 nan 0.000 0.439 23 F N 5.924 125.831 119.950 -0.072 0.000 2.404 23 F HA 0.505 5.028 4.527 -0.007 0.000 0.345 23 F C 0.238 175.623 175.800 -0.692 0.000 1.110 23 F CA -0.672 57.156 58.000 -0.286 0.000 1.130 23 F CB 1.737 40.567 39.000 -0.284 0.000 1.129 23 F HN 0.147 nan 8.300 nan 0.000 0.500 24 V N 3.228 122.899 119.914 -0.405 0.000 2.540 24 V HA 0.987 5.103 4.120 -0.007 0.000 0.302 24 V C -0.594 175.286 176.094 -0.356 0.000 1.035 24 V CA -0.076 61.929 62.300 -0.491 0.000 0.873 24 V CB 1.234 32.901 31.823 -0.261 0.000 0.992 24 V HN 0.856 nan 8.190 nan 0.000 0.428 25 G N 3.119 111.726 108.800 -0.321 0.000 2.677 25 G HA2 0.847 4.802 3.960 -0.007 0.000 0.291 25 G HA3 0.847 4.802 3.960 -0.007 0.000 0.291 25 G C -0.513 174.437 174.900 0.082 0.000 1.435 25 G CA -0.330 44.770 45.100 -0.000 0.000 0.826 25 G HN 1.687 nan 8.290 nan 0.000 0.491 26 G N 0.098 108.941 108.800 0.071 0.000 2.443 26 G HA2 0.425 4.381 3.960 -0.007 0.000 0.303 26 G HA3 0.425 4.381 3.960 -0.007 0.000 0.303 26 G C -1.061 173.849 174.900 0.017 0.000 1.613 26 G CA -0.946 44.178 45.100 0.040 0.000 0.879 26 G HN 0.445 nan 8.290 nan 0.000 0.632 27 K N 1.668 122.069 120.400 0.000 0.000 2.250 27 K HA 0.264 4.580 4.320 -0.007 0.000 0.277 27 K C 1.385 177.982 176.600 -0.005 0.000 1.091 27 K CA 0.463 56.746 56.287 -0.007 0.000 1.046 27 K CB 0.146 32.632 32.500 -0.022 0.000 0.982 27 K HN 1.106 nan 8.250 nan 0.000 0.429 28 G N 0.920 109.720 108.800 -0.000 0.000 3.127 28 G HA2 0.029 3.985 3.960 -0.007 0.000 0.224 28 G HA3 0.029 3.985 3.960 -0.007 0.000 0.224 28 G C 0.901 175.798 174.900 -0.005 0.000 1.025 28 G CA 0.432 45.530 45.100 -0.002 0.000 0.916 28 G HN 0.856 nan 8.290 nan 0.000 0.475 29 G N -1.405 107.389 108.800 -0.009 0.000 2.138 29 G HA2 0.082 4.037 3.960 -0.007 0.000 0.193 29 G HA3 0.082 4.037 3.960 -0.007 0.000 0.193 29 G C 0.575 175.468 174.900 -0.012 0.000 0.998 29 G CA 0.665 45.760 45.100 -0.010 0.000 0.668 29 G HN 2.371 nan 8.290 nan 0.000 0.516 30 V N -3.308 116.598 119.914 -0.014 0.000 3.111 30 V HA 0.690 4.806 4.120 -0.007 0.000 0.343 30 V C 1.445 177.531 176.094 -0.014 0.000 1.417 30 V CA 0.764 63.058 62.300 -0.011 0.000 1.142 30 V CB 0.117 31.935 31.823 -0.008 0.000 1.114 30 V HN 2.101 nan 8.190 nan 0.000 0.520 31 G N 1.606 110.387 108.800 -0.031 0.000 2.221 31 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.265 31 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.265 31 G C 0.958 175.830 174.900 -0.046 0.000 1.041 31 G CA 0.866 45.935 45.100 -0.052 0.000 0.807 31 G HN 0.613 nan 8.290 nan 0.000 0.502 32 K N -0.316 120.060 120.400 -0.040 0.000 2.026 32 K HA -0.105 4.211 4.320 -0.007 0.000 0.208 32 K C 2.421 178.984 176.600 -0.063 0.000 1.048 32 K CA 2.178 58.440 56.287 -0.042 0.000 0.929 32 K CB -0.529 31.951 32.500 -0.032 0.000 0.713 32 K HN 0.392 nan 8.250 nan 0.000 0.439 33 T N 0.695 115.204 114.554 -0.075 0.000 2.708 33 T HA -0.102 4.244 4.350 -0.007 0.000 0.266 33 T C 1.834 176.454 174.700 -0.134 0.000 1.037 33 T CA 1.978 64.021 62.100 -0.096 0.000 1.146 33 T CB -0.417 68.396 68.868 -0.092 0.000 0.865 33 T HN 0.371 nan 8.240 nan 0.000 0.435 34 T N 1.744 116.196 114.554 -0.169 0.000 2.699 34 T HA -0.140 4.206 4.350 -0.007 0.000 0.268 34 T C 2.242 176.879 174.700 -0.105 0.000 1.036 34 T CA 1.744 63.699 62.100 -0.242 0.000 1.147 34 T CB -0.687 67.931 68.868 -0.417 0.000 0.862 34 T HN 0.404 nan 8.240 nan 0.000 0.446 35 T N 1.695 116.232 114.554 -0.029 0.000 2.746 35 T HA -0.085 4.260 4.350 -0.007 0.000 0.267 35 T C 2.437 177.122 174.700 -0.025 0.000 1.039 35 T CA 1.401 63.520 62.100 0.033 0.000 1.142 35 T CB -0.394 68.486 68.868 0.021 0.000 0.866 35 T HN 0.326 nan 8.240 nan 0.000 0.444 36 S N 0.715 116.373 115.700 -0.070 0.000 2.359 36 S HA -0.151 4.315 4.470 -0.007 0.000 0.224 36 S C 2.483 177.027 174.600 -0.093 0.000 1.035 36 S CA 1.227 59.368 58.200 -0.098 0.000 1.018 36 S CB -0.704 62.427 63.200 -0.115 0.000 0.876 36 S HN 0.599 nan 8.310 nan 0.000 0.448 37 C N 1.489 120.734 119.300 -0.092 0.000 2.442 37 C HA -0.038 4.418 4.460 -0.007 0.000 0.279 37 C C 3.075 178.044 174.990 -0.035 0.000 1.237 37 C CA 0.919 59.891 59.018 -0.076 0.000 1.722 37 C CB -1.527 26.083 27.740 -0.217 0.000 2.056 37 C HN 0.560 nan 8.230 nan 0.000 0.469 38 S N 1.096 116.798 115.700 0.003 0.000 2.387 38 S HA -0.209 4.257 4.470 -0.007 0.000 0.230 38 S C 1.672 176.285 174.600 0.022 0.000 1.035 38 S CA 1.634 59.880 58.200 0.077 0.000 1.014 38 S CB -0.511 62.818 63.200 0.216 0.000 0.836 38 S HN 0.566 nan 8.310 nan 0.000 0.466 39 L N 1.396 122.609 121.223 -0.016 0.000 2.156 39 L HA 0.200 4.536 4.340 -0.007 0.000 0.208 39 L C 2.204 179.029 176.870 -0.074 0.000 1.095 39 L CA 1.445 56.257 54.840 -0.046 0.000 0.770 39 L CB -0.852 41.166 42.059 -0.068 0.000 0.914 39 L HN 0.211 nan 8.230 nan 0.000 0.439 40 A N -0.162 122.600 122.820 -0.097 0.000 1.897 40 A HA -0.065 4.250 4.320 -0.007 0.000 0.215 40 A C 2.200 179.688 177.584 -0.161 0.000 1.181 40 A CA 1.631 53.580 52.037 -0.147 0.000 0.620 40 A CB -0.696 18.196 19.000 -0.181 0.000 0.821 40 A HN 0.462 nan 8.150 nan 0.000 0.443 41 I N -0.444 120.039 120.570 -0.145 0.000 2.099 41 I HA -0.312 3.853 4.170 -0.007 0.000 0.239 41 I C 2.698 178.801 176.117 -0.025 0.000 1.066 41 I CA 1.412 62.624 61.300 -0.146 0.000 1.324 41 I CB -0.486 37.506 38.000 -0.014 0.000 1.037 41 I HN 0.302 nan 8.210 nan 0.000 0.401 42 Q N -0.138 119.662 119.800 0.001 0.000 2.135 42 Q HA -0.251 4.085 4.340 -0.007 0.000 0.204 42 Q C 2.164 178.158 176.000 -0.010 0.000 0.981 42 Q CA 1.791 57.600 55.803 0.011 0.000 0.856 42 Q CB -0.432 28.308 28.738 0.003 0.000 0.902 42 Q HN 0.458 nan 8.270 nan 0.000 0.425 43 M N 0.323 119.899 119.600 -0.040 0.000 2.254 43 M HA -0.104 4.372 4.480 -0.007 0.000 0.265 43 M C 2.006 178.282 176.300 -0.040 0.000 1.066 43 M CA 1.422 56.693 55.300 -0.049 0.000 1.123 43 M CB -0.143 32.410 32.600 -0.078 0.000 1.388 43 M HN 0.188 nan 8.290 nan 0.000 0.425 44 S N -0.847 114.826 115.700 -0.046 0.000 2.453 44 S HA -0.091 4.375 4.470 -0.007 0.000 0.231 44 S C 1.801 176.417 174.600 0.027 0.000 1.005 44 S CA 0.788 58.974 58.200 -0.023 0.000 0.949 44 S CB -0.563 62.604 63.200 -0.055 0.000 0.774 44 S HN 0.546 nan 8.310 nan 0.000 0.510 45 K N 0.217 120.640 120.400 0.038 0.000 2.365 45 K HA 0.179 4.495 4.320 -0.007 0.000 0.199 45 K C 1.182 177.797 176.600 0.026 0.000 1.045 45 K CA 0.831 57.148 56.287 0.049 0.000 0.962 45 K CB 0.077 32.610 32.500 0.055 0.000 0.759 45 K HN 0.342 nan 8.250 nan 0.000 0.469 46 V N 0.970 120.891 119.914 0.011 0.000 3.252 46 V HA 0.165 4.281 4.120 -0.007 0.000 0.320 46 V C -0.947 175.144 176.094 -0.005 0.000 1.459 46 V CA -0.276 62.026 62.300 0.003 0.000 1.095 46 V CB 0.038 31.860 31.823 -0.001 0.000 0.997 46 V HN 0.090 nan 8.190 nan 0.000 0.469 47 R N -0.453 120.044 120.500 -0.006 0.000 2.836 47 R HA 0.463 4.799 4.340 -0.007 0.000 0.269 47 R C 1.180 177.478 176.300 -0.004 0.000 1.010 47 R CA 0.339 56.432 56.100 -0.012 0.000 0.930 47 R CB 1.433 31.718 30.300 -0.024 0.000 1.218 47 R HN 0.180 nan 8.270 nan 0.000 0.473 48 S N -0.531 115.164 115.700 -0.008 0.000 2.357 48 S HA 0.025 4.491 4.470 -0.007 0.000 0.221 48 S C 0.668 175.271 174.600 0.006 0.000 1.031 48 S CA 0.679 58.875 58.200 -0.006 0.000 0.982 48 S CB 0.124 63.312 63.200 -0.020 0.000 0.853 48 S HN 0.403 nan 8.310 nan 0.000 0.458 49 S N 0.230 115.942 115.700 0.020 0.000 2.736 49 S HA 0.654 5.120 4.470 -0.007 0.000 0.285 49 S C -1.328 173.363 174.600 0.152 0.000 1.163 49 S CA -0.635 57.617 58.200 0.086 0.000 1.025 49 S CB 1.590 64.803 63.200 0.023 0.000 1.030 49 S HN 0.295 nan 8.310 nan 0.000 0.486 50 V N 5.151 125.130 119.914 0.108 0.000 2.555 50 V HA 0.664 4.780 4.120 -0.007 0.000 0.302 50 V C -0.694 175.252 176.094 -0.247 0.000 1.038 50 V CA -0.794 61.472 62.300 -0.056 0.000 0.887 50 V CB 1.695 33.446 31.823 -0.121 0.000 0.991 50 V HN 0.743 nan 8.190 nan 0.000 0.434 51 L N 5.591 126.479 121.223 -0.559 0.000 2.362 51 L HA 0.741 5.077 4.340 -0.007 0.000 0.275 51 L C -1.108 175.383 176.870 -0.632 0.000 0.998 51 L CA -0.477 53.833 54.840 -0.884 0.000 0.820 51 L CB 1.644 42.719 42.059 -1.640 0.000 1.270 51 L HN 0.620 nan 8.230 nan 0.000 0.415 52 L N 6.795 127.683 121.223 -0.558 0.000 2.324 52 L HA 0.605 4.941 4.340 -0.007 0.000 0.274 52 L C -0.999 175.586 176.870 -0.474 0.000 1.012 52 L CA -0.073 54.486 54.840 -0.468 0.000 0.859 52 L CB 0.993 42.834 42.059 -0.363 0.000 1.224 52 L HN 0.704 nan 8.230 nan 0.000 0.429 53 I N 3.275 123.541 120.570 -0.506 0.000 2.460 53 I HA 0.696 4.862 4.170 -0.007 0.000 0.298 53 I C -0.750 175.192 176.117 -0.292 0.000 0.989 53 I CA -0.034 61.016 61.300 -0.417 0.000 1.173 53 I CB 1.830 39.538 38.000 -0.485 0.000 1.338 53 I HN 0.669 nan 8.210 nan 0.000 0.456 54 S N 3.248 118.833 115.700 -0.193 0.000 2.538 54 S HA 0.434 4.900 4.470 -0.007 0.000 0.288 54 S C 0.256 174.828 174.600 -0.048 0.000 1.108 54 S CA -0.086 58.047 58.200 -0.111 0.000 0.971 54 S CB 1.457 64.593 63.200 -0.106 0.000 1.041 54 S HN 0.779 nan 8.310 nan 0.000 0.483 55 T N -0.075 114.489 114.554 0.017 0.000 3.092 55 T HA 0.228 4.574 4.350 -0.007 0.000 0.258 55 T C 0.117 174.864 174.700 0.079 0.000 1.031 55 T CA -0.282 61.871 62.100 0.088 0.000 0.925 55 T CB -0.176 68.811 68.868 0.200 0.000 1.036 55 T HN 0.523 nan 8.240 nan 0.000 0.544 56 D N 3.193 123.615 120.400 0.036 0.000 2.363 56 D HA 0.158 4.793 4.640 -0.007 0.000 0.263 56 D C -1.574 174.750 176.300 0.039 0.000 1.258 56 D CA -2.121 51.903 54.000 0.040 0.000 0.907 56 D CB 1.747 42.560 40.800 0.021 0.000 1.107 56 D HN 0.076 nan 8.370 nan 0.000 0.495 57 P HA -0.034 nan 4.420 nan 0.000 0.222 57 P C 0.654 178.070 177.300 0.193 0.000 1.147 57 P CA 0.660 63.832 63.100 0.120 0.000 0.790 57 P CB 0.137 31.903 31.700 0.110 0.000 0.780 58 A N -0.714 122.185 122.820 0.131 0.000 2.247 58 A HA -0.142 4.174 4.320 -0.007 0.000 0.205 58 A C 0.398 178.103 177.584 0.201 0.000 1.261 58 A CA 0.151 52.269 52.037 0.136 0.000 0.853 58 A CB -1.772 17.273 19.000 0.075 0.000 0.793 58 A HN 0.326 nan 8.150 nan 0.000 0.487 59 H N -0.138 118.960 119.070 0.047 0.000 2.529 59 H HA -0.198 4.354 4.556 -0.007 0.000 0.319 59 H C 1.148 176.514 175.328 0.064 0.000 1.072 59 H CA 0.563 56.650 56.048 0.064 0.000 1.126 59 H CB -1.008 28.792 29.762 0.063 0.000 1.474 59 H HN 0.933 nan 8.280 nan 0.000 0.406 60 N N 0.598 119.357 118.700 0.100 0.000 2.272 60 N HA -0.122 4.614 4.740 -0.007 0.000 0.185 60 N C 1.824 177.368 175.510 0.058 0.000 1.014 60 N CA 0.858 53.941 53.050 0.055 0.000 0.870 60 N CB -0.252 38.243 38.487 0.014 0.000 0.975 60 N HN 0.346 nan 8.380 nan 0.000 0.433 61 L N 1.008 122.285 121.223 0.090 0.000 2.095 61 L HA 0.081 4.417 4.340 -0.007 0.000 0.204 61 L C 2.358 179.452 176.870 0.374 0.000 1.080 61 L CA 1.071 56.007 54.840 0.160 0.000 0.759 61 L CB -0.890 41.219 42.059 0.083 0.000 0.914 61 L HN 0.073 nan 8.230 nan 0.000 0.439 62 S N -0.250 115.675 115.700 0.376 0.000 2.351 62 S HA -0.212 4.254 4.470 -0.007 0.000 0.220 62 S C 1.542 176.253 174.600 0.186 0.000 1.035 62 S CA 1.554 59.940 58.200 0.310 0.000 1.031 62 S CB -0.505 62.833 63.200 0.231 0.000 0.928 62 S HN 0.448 nan 8.310 nan 0.000 0.433 63 D N 1.315 121.791 120.400 0.126 0.000 2.280 63 D HA -0.053 4.583 4.640 -0.007 0.000 0.206 63 D C 1.750 178.062 176.300 0.020 0.000 0.988 63 D CA 1.076 55.111 54.000 0.058 0.000 0.886 63 D CB -0.216 40.607 40.800 0.038 0.000 0.914 63 D HN 0.426 nan 8.370 nan 0.000 0.473 64 A N -1.014 121.813 122.820 0.011 0.000 1.956 64 A HA 0.063 4.379 4.320 -0.007 0.000 0.212 64 A C 1.572 179.056 177.584 -0.166 0.000 1.188 64 A CA 0.309 52.264 52.037 -0.138 0.000 0.675 64 A CB -0.279 18.562 19.000 -0.265 0.000 0.845 64 A HN 0.147 nan 8.150 nan 0.000 0.455 65 F N -0.872 119.141 119.950 0.106 0.000 2.698 65 F HA 0.327 4.850 4.527 -0.007 0.000 0.295 65 F C 2.073 177.909 175.800 0.060 0.000 1.124 65 F CA 0.682 58.758 58.000 0.128 0.000 1.426 65 F CB 0.450 39.615 39.000 0.275 0.000 1.120 65 F HN 0.394 nan 8.300 nan 0.000 0.583 66 G N -0.396 108.508 108.800 0.173 0.000 2.383 66 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.229 66 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.229 66 G C 0.720 175.619 174.900 -0.002 0.000 1.089 66 G CA 0.261 45.404 45.100 0.072 0.000 0.640 66 G HN 0.259 nan 8.290 nan 0.000 0.510 67 T N 2.671 117.189 114.554 -0.060 0.000 2.748 67 T HA 0.492 4.838 4.350 -0.007 0.000 0.304 67 T C 0.221 174.671 174.700 -0.416 0.000 1.041 67 T CA 0.168 62.087 62.100 -0.302 0.000 1.033 67 T CB 1.203 69.735 68.868 -0.560 0.000 0.995 67 T HN 0.224 nan 8.240 nan 0.000 0.536 68 K N 1.091 121.240 120.400 -0.419 0.000 2.213 68 K HA 0.478 4.794 4.320 -0.007 0.000 0.270 68 K C -1.155 175.199 176.600 -0.410 0.000 1.002 68 K CA -0.276 55.845 56.287 -0.277 0.000 0.868 68 K CB 0.788 33.227 32.500 -0.101 0.000 1.093 68 K HN 0.409 nan 8.250 nan 0.000 0.454 69 F N -0.305 119.696 119.950 0.085 0.000 2.575 69 F HA 0.663 5.186 4.527 -0.007 0.000 0.330 69 F C 1.066 176.901 175.800 0.059 0.000 1.056 69 F CA -0.503 57.521 58.000 0.040 0.000 0.964 69 F CB 2.049 41.046 39.000 -0.004 0.000 1.258 69 F HN 0.590 nan 8.300 nan 0.000 0.484 70 G N 0.049 108.993 108.800 0.241 0.000 2.815 70 G HA2 0.325 4.281 3.960 -0.007 0.000 0.305 70 G HA3 0.325 4.281 3.960 -0.007 0.000 0.305 70 G C -0.671 174.282 174.900 0.089 0.000 1.277 70 G CA -0.865 44.327 45.100 0.153 0.000 0.795 70 G HN 0.608 nan 8.290 nan 0.000 0.528 71 K N -0.370 120.078 120.400 0.079 0.000 2.611 71 K HA 0.135 4.451 4.320 -0.007 0.000 0.193 71 K C -0.634 175.998 176.600 0.053 0.000 1.026 71 K CA 0.720 57.042 56.287 0.057 0.000 1.063 71 K CB -0.385 32.152 32.500 0.062 0.000 0.839 71 K HN 0.411 nan 8.250 nan 0.000 0.505 72 D N -0.310 120.125 120.400 0.059 0.000 2.753 72 D HA 0.267 4.903 4.640 -0.007 0.000 0.224 72 D C -1.192 175.144 176.300 0.061 0.000 1.213 72 D CA -0.860 53.174 54.000 0.056 0.000 0.833 72 D CB 1.057 41.893 40.800 0.059 0.000 1.607 72 D HN 0.087 nan 8.370 nan 0.000 0.463 73 A N 1.757 124.612 122.820 0.058 0.000 2.545 73 A HA 0.405 4.721 4.320 -0.007 0.000 0.253 73 A C 0.045 177.678 177.584 0.082 0.000 1.074 73 A CA -0.007 52.062 52.037 0.055 0.000 0.760 73 A CB -0.237 18.844 19.000 0.135 0.000 1.005 73 A HN 0.430 nan 8.150 nan 0.000 0.506 74 R N 2.794 123.348 120.500 0.090 0.000 2.439 74 R HA 0.257 4.593 4.340 -0.007 0.000 0.310 74 R C -0.491 175.879 176.300 0.117 0.000 0.955 74 R CA -0.881 55.298 56.100 0.133 0.000 0.853 74 R CB 1.678 32.107 30.300 0.214 0.000 1.171 74 R HN 0.665 nan 8.270 nan 0.000 0.449 75 K N 1.717 122.170 120.400 0.088 0.000 2.569 75 K HA -0.033 4.283 4.320 -0.007 0.000 0.280 75 K C -0.092 176.564 176.600 0.093 0.000 0.984 75 K CA 0.390 56.718 56.287 0.069 0.000 1.064 75 K CB 0.618 33.157 32.500 0.064 0.000 0.866 75 K HN 0.269 nan 8.250 nan 0.000 0.492 76 V N 6.430 126.368 119.914 0.039 0.000 2.432 76 V HA 0.079 4.195 4.120 -0.007 0.000 0.271 76 V C -1.999 174.166 176.094 0.119 0.000 1.046 76 V CA -1.811 60.509 62.300 0.035 0.000 0.945 76 V CB 1.004 32.657 31.823 -0.282 0.000 0.992 76 V HN 0.598 nan 8.190 nan 0.000 0.471 77 P HA 0.190 nan 4.420 nan 0.000 0.256 77 P C 0.838 178.198 177.300 0.099 0.000 1.189 77 P CA 1.209 64.354 63.100 0.075 0.000 0.808 77 P CB 0.159 31.884 31.700 0.041 0.000 0.793 78 G N 1.625 110.432 108.800 0.011 0.000 2.227 78 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.168 78 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.168 78 G C -0.289 174.263 174.900 -0.581 0.000 1.006 78 G CA -0.644 44.304 45.100 -0.254 0.000 0.684 78 G HN 0.394 nan 8.290 nan 0.000 0.489 79 F N -0.049 119.894 119.950 -0.012 0.000 2.599 79 F HA 0.604 5.127 4.527 -0.007 0.000 0.311 79 F C 0.794 176.586 175.800 -0.013 0.000 1.076 79 F CA -0.503 57.489 58.000 -0.012 0.000 0.937 79 F CB 1.709 40.693 39.000 -0.027 0.000 1.282 79 F HN -0.043 nan 8.300 nan 0.000 0.460 80 D N 0.813 121.316 120.400 0.172 0.000 2.106 80 D HA -0.135 4.501 4.640 -0.007 0.000 0.203 80 D C 1.233 177.587 176.300 0.090 0.000 0.977 80 D CA 1.906 55.963 54.000 0.094 0.000 0.844 80 D CB 0.065 40.903 40.800 0.063 0.000 1.002 80 D HN 0.554 nan 8.370 nan 0.000 0.461 81 N N -0.075 118.682 118.700 0.096 0.000 2.205 81 N HA 0.068 4.804 4.740 -0.007 0.000 0.201 81 N C -0.115 175.427 175.510 0.053 0.000 1.128 81 N CA -0.324 52.765 53.050 0.066 0.000 0.867 81 N CB -0.012 38.504 38.487 0.049 0.000 0.996 81 N HN 0.180 nan 8.380 nan 0.000 0.503 82 L N 1.285 122.518 121.223 0.017 0.000 2.260 82 L HA 0.499 4.835 4.340 -0.007 0.000 0.289 82 L C -0.570 176.229 176.870 -0.118 0.000 1.057 82 L CA -0.094 54.676 54.840 -0.116 0.000 0.811 82 L CB 1.003 42.869 42.059 -0.321 0.000 1.184 82 L HN -0.031 nan 8.230 nan 0.000 0.429 83 S N 3.515 119.133 115.700 -0.137 0.000 2.578 83 S HA 0.957 5.423 4.470 -0.007 0.000 0.301 83 S C -0.674 173.702 174.600 -0.374 0.000 1.091 83 S CA -0.414 57.696 58.200 -0.151 0.000 1.032 83 S CB 1.803 65.035 63.200 0.054 0.000 1.064 83 S HN 0.905 nan 8.310 nan 0.000 0.508 84 A N 2.419 124.976 122.820 -0.437 0.000 2.455 84 A HA 0.820 5.136 4.320 -0.007 0.000 0.300 84 A C -0.720 176.541 177.584 -0.537 0.000 1.040 84 A CA -0.853 50.776 52.037 -0.679 0.000 0.697 84 A CB 1.126 19.396 19.000 -1.217 0.000 1.265 84 A HN 0.910 nan 8.150 nan 0.000 0.407 85 M N 0.620 119.969 119.600 -0.417 0.000 2.572 85 M HA 0.826 5.302 4.480 -0.007 0.000 0.299 85 M C -1.104 175.080 176.300 -0.194 0.000 1.205 85 M CA -0.338 54.831 55.300 -0.217 0.000 0.876 85 M CB 2.316 34.836 32.600 -0.134 0.000 1.728 85 M HN 0.576 nan 8.290 nan 0.000 0.458 86 E N 2.517 122.658 120.200 -0.100 0.000 2.325 86 E HA 0.473 4.818 4.350 -0.007 0.000 0.248 86 E C -1.952 174.579 176.600 -0.115 0.000 0.912 86 E CA -0.535 55.782 56.400 -0.138 0.000 0.782 86 E CB 1.652 31.248 29.700 -0.174 0.000 1.264 86 E HN 0.660 nan 8.360 nan 0.000 0.417 87 I N 2.939 123.474 120.570 -0.059 0.000 2.530 87 I HA 0.354 4.520 4.170 -0.007 0.000 0.297 87 I C -0.917 175.228 176.117 0.046 0.000 1.011 87 I CA -0.818 60.490 61.300 0.014 0.000 1.107 87 I CB 1.854 39.893 38.000 0.065 0.000 1.285 87 I HN 0.538 nan 8.210 nan 0.000 0.436 88 D N 8.211 128.652 120.400 0.067 0.000 2.344 88 D HA 0.440 5.076 4.640 -0.007 0.000 0.239 88 D C -2.074 174.275 176.300 0.082 0.000 1.064 88 D CA -2.145 51.908 54.000 0.089 0.000 0.829 88 D CB 2.594 43.452 40.800 0.096 0.000 1.129 88 D HN 0.161 nan 8.370 nan 0.000 0.506 89 P HA -0.069 nan 4.420 nan 0.000 0.215 89 P C 0.890 178.173 177.300 -0.029 0.000 1.157 89 P CA 0.789 63.888 63.100 -0.002 0.000 0.863 89 P CB 0.343 32.007 31.700 -0.060 0.000 0.787 90 N N -0.673 118.028 118.700 0.001 0.000 2.258 90 N HA -0.135 4.600 4.740 -0.007 0.000 0.187 90 N C 1.638 177.152 175.510 0.007 0.000 1.012 90 N CA 1.067 54.117 53.050 0.001 0.000 0.870 90 N CB -0.893 37.608 38.487 0.023 0.000 0.977 90 N HN 0.222 nan 8.380 nan 0.000 0.434 91 L N -0.497 120.739 121.223 0.022 0.000 2.049 91 L HA 0.033 4.368 4.340 -0.007 0.000 0.203 91 L C 2.097 178.975 176.870 0.013 0.000 1.074 91 L CA 0.738 55.594 54.840 0.026 0.000 0.749 91 L CB -0.690 41.397 42.059 0.047 0.000 0.907 91 L HN 0.009 nan 8.230 nan 0.000 0.439 92 S N 0.360 116.066 115.700 0.011 0.000 2.440 92 S HA -0.138 4.328 4.470 -0.007 0.000 0.240 92 S C 1.915 176.499 174.600 -0.027 0.000 1.014 92 S CA 1.225 59.425 58.200 -0.001 0.000 0.980 92 S CB -0.333 62.870 63.200 0.004 0.000 0.775 92 S HN 0.261 nan 8.310 nan 0.000 0.499 93 I N 1.609 122.155 120.570 -0.041 0.000 2.162 93 I HA -0.243 3.923 4.170 -0.007 0.000 0.238 93 I C 2.788 178.890 176.117 -0.025 0.000 1.076 93 I CA 1.413 62.683 61.300 -0.051 0.000 1.353 93 I CB -0.542 37.422 38.000 -0.060 0.000 1.063 93 I HN 0.405 nan 8.210 nan 0.000 0.408 94 Q N 1.098 120.891 119.800 -0.012 0.000 2.291 94 Q HA -0.193 4.143 4.340 -0.007 0.000 0.205 94 Q C 1.679 177.679 176.000 0.001 0.000 0.970 94 Q CA 1.343 57.144 55.803 -0.003 0.000 0.876 94 Q CB -0.339 28.401 28.738 0.004 0.000 0.935 94 Q HN 0.535 nan 8.270 nan 0.000 0.455 95 E N 1.249 121.450 120.200 0.002 0.000 2.047 95 E HA -0.172 4.174 4.350 -0.007 0.000 0.191 95 E C 2.152 178.754 176.600 0.002 0.000 0.987 95 E CA 1.787 58.191 56.400 0.006 0.000 0.799 95 E CB -0.175 29.532 29.700 0.012 0.000 0.752 95 E HN 0.691 nan 8.360 nan 0.000 0.449 96 M N 0.138 119.735 119.600 -0.005 0.000 2.349 96 M HA 0.000 4.476 4.480 -0.007 0.000 0.266 96 M C 2.304 178.600 176.300 -0.007 0.000 1.076 96 M CA 1.742 57.037 55.300 -0.007 0.000 1.126 96 M CB -0.456 32.133 32.600 -0.018 0.000 1.392 96 M HN -0.051 nan 8.290 nan 0.000 0.440 97 T N -0.009 114.541 114.554 -0.008 0.000 2.770 97 T HA -0.113 4.232 4.350 -0.007 0.000 0.258 97 T C 1.755 176.455 174.700 0.001 0.000 1.039 97 T CA 1.339 63.437 62.100 -0.004 0.000 1.143 97 T CB -0.817 68.048 68.868 -0.004 0.000 0.866 97 T HN 0.748 nan 8.240 nan 0.000 0.428 98 E N 1.274 121.476 120.200 0.002 0.000 2.153 98 E HA -0.291 4.055 4.350 -0.007 0.000 0.194 98 E C 2.327 178.930 176.600 0.005 0.000 0.988 98 E CA 1.161 57.564 56.400 0.004 0.000 0.811 98 E CB -0.518 29.186 29.700 0.005 0.000 0.746 98 E HN 0.699 nan 8.360 nan 0.000 0.466 99 Q N 1.063 120.866 119.800 0.004 0.000 2.439 99 Q HA -0.048 4.288 4.340 -0.007 0.000 0.211 99 Q C 0.693 176.696 176.000 0.004 0.000 0.978 99 Q CA 0.626 56.432 55.803 0.005 0.000 0.897 99 Q CB -0.002 28.739 28.738 0.005 0.000 0.956 99 Q HN 0.400 nan 8.270 nan 0.000 0.483 110 S N -0.419 115.295 115.700 0.023 0.000 2.497 110 S HA 0.113 4.579 4.470 -0.007 0.000 0.221 110 S C 1.401 176.024 174.600 0.040 0.000 1.037 110 S CA 0.479 58.695 58.200 0.026 0.000 0.920 110 S CB 0.500 63.710 63.200 0.016 0.000 0.800 110 S HN 0.906 nan 8.310 nan 0.000 0.505 111 G N 2.872 111.696 108.800 0.039 0.000 2.586 111 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.218 111 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.218 111 G C 1.423 176.370 174.900 0.078 0.000 1.216 111 G CA 1.623 46.752 45.100 0.050 0.000 0.786 111 G HN 0.510 nan 8.290 nan 0.000 0.583 112 M N 0.103 119.756 119.600 0.087 0.000 2.088 112 M HA -0.121 4.355 4.480 -0.007 0.000 0.256 112 M C 2.627 178.994 176.300 0.112 0.000 1.071 112 M CA 2.234 57.620 55.300 0.143 0.000 1.097 112 M CB -0.472 32.239 32.600 0.184 0.000 1.315 112 M HN 0.375 nan 8.290 nan 0.000 0.406 113 M N -0.001 119.642 119.600 0.072 0.000 2.260 113 M HA -0.298 4.178 4.480 -0.007 0.000 0.261 113 M C 1.961 178.285 176.300 0.040 0.000 1.066 113 M CA 1.810 57.132 55.300 0.036 0.000 1.082 113 M CB -0.219 32.392 32.600 0.019 0.000 1.388 113 M HN 0.342 nan 8.290 nan 0.000 0.419 114 Q N 0.425 120.270 119.800 0.074 0.000 2.046 114 Q HA -0.180 4.156 4.340 -0.007 0.000 0.200 114 Q C 1.306 177.429 176.000 0.205 0.000 0.975 114 Q CA 2.025 57.895 55.803 0.113 0.000 0.836 114 Q CB -0.064 28.738 28.738 0.106 0.000 0.896 114 Q HN 0.613 nan 8.270 nan 0.000 0.428 115 D N 0.477 121.010 120.400 0.221 0.000 2.311 115 D HA -0.142 4.494 4.640 -0.007 0.000 0.212 115 D C 1.497 177.808 176.300 0.018 0.000 0.972 115 D CA 0.724 54.940 54.000 0.359 0.000 0.887 115 D CB 0.042 41.012 40.800 0.284 0.000 0.915 115 D HN 0.174 nan 8.370 nan 0.000 0.497 116 L N -0.131 121.062 121.223 -0.049 0.000 2.249 116 L HA 0.100 4.436 4.340 -0.007 0.000 0.207 116 L C 2.134 178.865 176.870 -0.231 0.000 1.090 116 L CA 0.427 55.155 54.840 -0.186 0.000 0.802 116 L CB -0.074 41.929 42.059 -0.092 0.000 0.947 116 L HN 0.026 nan 8.230 nan 0.000 0.453 117 A N 0.354 123.129 122.820 -0.074 0.000 2.019 117 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 117 A C 1.897 179.482 177.584 0.001 0.000 1.164 117 A CA 1.746 53.773 52.037 -0.017 0.000 0.644 117 A CB -0.638 18.395 19.000 0.056 0.000 0.805 117 A HN 0.609 nan 8.150 nan 0.000 0.449 118 F N 0.051 120.001 119.950 0.000 0.000 2.446 118 F HA 0.053 4.576 4.527 -0.007 0.000 0.292 118 F C 2.124 177.923 175.800 -0.002 0.000 1.096 118 F CA 1.358 59.359 58.000 0.002 0.000 1.438 118 F CB -1.144 37.859 39.000 0.005 0.000 1.107 118 F HN 0.100 nan 8.300 nan 0.000 0.546 119 T N -0.117 113.785 114.554 -1.087 0.000 2.812 119 T HA 0.091 4.436 4.350 -0.007 0.000 0.264 119 T C 0.923 175.451 174.700 -0.287 0.000 1.042 119 T CA 0.733 62.452 62.100 -0.635 0.000 1.140 119 T CB -0.365 68.078 68.868 -0.710 0.000 0.870 119 T HN 0.110 nan 8.240 nan 0.000 0.445 120 I N 4.060 124.470 120.570 -0.266 0.000 2.337 120 I HA 0.339 4.504 4.170 -0.007 0.000 0.285 120 I C -2.666 173.394 176.117 -0.094 0.000 1.041 120 I CA -3.320 57.891 61.300 -0.149 0.000 1.199 120 I CB 1.004 38.920 38.000 -0.139 0.000 1.370 120 I HN 0.052 nan 8.210 nan 0.000 0.470 121 P HA 0.189 nan 4.420 nan 0.000 0.276 121 P C 0.650 177.936 177.300 -0.024 0.000 1.264 121 P CA 0.301 63.389 63.100 -0.021 0.000 0.769 121 P CB 0.983 32.680 31.700 -0.005 0.000 0.840 122 G N 3.670 112.460 108.800 -0.017 0.000 2.165 122 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.226 122 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.226 122 G C 0.459 175.338 174.900 -0.035 0.000 1.035 122 G CA 0.043 45.131 45.100 -0.019 0.000 0.744 122 G HN 0.420 nan 8.290 nan 0.000 0.501 123 I N 0.329 120.873 120.570 -0.044 0.000 2.500 123 I HA 0.101 4.267 4.170 -0.007 0.000 0.252 123 I C 2.203 178.280 176.117 -0.067 0.000 1.142 123 I CA 1.541 62.812 61.300 -0.049 0.000 1.451 123 I CB -0.520 37.448 38.000 -0.054 0.000 1.093 123 I HN 0.229 nan 8.210 nan 0.000 0.430 124 D N 1.260 121.619 120.400 -0.069 0.000 2.097 124 D HA -0.239 4.397 4.640 -0.007 0.000 0.197 124 D C 1.971 178.172 176.300 -0.165 0.000 0.984 124 D CA 1.267 55.213 54.000 -0.090 0.000 0.826 124 D CB -0.714 40.050 40.800 -0.061 0.000 0.973 124 D HN 0.541 nan 8.370 nan 0.000 0.460 125 E N 0.281 120.370 120.200 -0.185 0.000 2.153 125 E HA -0.132 4.214 4.350 -0.007 0.000 0.194 125 E C 1.895 178.177 176.600 -0.530 0.000 0.988 125 E CA 0.948 57.131 56.400 -0.362 0.000 0.811 125 E CB -0.059 29.509 29.700 -0.220 0.000 0.746 125 E HN 0.340 nan 8.360 nan 0.000 0.466 126 A N 0.438 123.129 122.820 -0.216 0.000 1.935 126 A HA 0.008 4.324 4.320 -0.007 0.000 0.214 126 A C 2.061 179.551 177.584 -0.157 0.000 1.178 126 A CA 0.296 52.291 52.037 -0.069 0.000 0.640 126 A CB -0.298 18.751 19.000 0.082 0.000 0.825 126 A HN 0.238 nan 8.150 nan 0.000 0.447 127 L N -0.576 120.559 121.223 -0.147 0.000 2.141 127 L HA -0.160 4.176 4.340 -0.007 0.000 0.209 127 L C 3.036 179.791 176.870 -0.192 0.000 1.094 127 L CA 0.838 55.597 54.840 -0.135 0.000 0.763 127 L CB -0.439 41.566 42.059 -0.089 0.000 0.908 127 L HN 0.450 nan 8.230 nan 0.000 0.437 128 A N 0.298 122.965 122.820 -0.255 0.000 1.841 128 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 128 A C 1.966 179.418 177.584 -0.220 0.000 1.199 128 A CA 1.627 53.515 52.037 -0.248 0.000 0.621 128 A CB -0.967 17.822 19.000 -0.352 0.000 0.835 128 A HN 0.280 nan 8.150 nan 0.000 0.445 129 F N 0.427 120.184 119.950 -0.320 0.000 2.184 129 F HA -0.209 4.314 4.527 -0.007 0.000 0.301 129 F C 2.798 178.024 175.800 -0.957 0.000 1.076 129 F CA 0.507 58.135 58.000 -0.620 0.000 1.295 129 F CB -1.178 37.211 39.000 -1.018 0.000 1.026 129 F HN 0.283 nan 8.300 nan 0.000 0.494 130 A N 0.319 122.667 122.820 -0.788 0.000 1.902 130 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 130 A C 2.219 179.671 177.584 -0.220 0.000 1.181 130 A CA 1.813 53.459 52.037 -0.653 0.000 0.623 130 A CB -0.817 18.018 19.000 -0.276 0.000 0.818 130 A HN 0.556 nan 8.150 nan 0.000 0.443 131 E N -0.637 119.488 120.200 -0.124 0.000 2.076 131 E HA -0.101 4.245 4.350 -0.007 0.000 0.190 131 E C 1.674 178.305 176.600 0.052 0.000 0.979 131 E CA 0.944 57.334 56.400 -0.017 0.000 0.807 131 E CB -0.476 29.217 29.700 -0.012 0.000 0.761 131 E HN 0.368 nan 8.360 nan 0.000 0.454 132 I N 1.377 122.000 120.570 0.089 0.000 2.145 132 I HA -0.284 3.881 4.170 -0.007 0.000 0.244 132 I C 2.472 178.744 176.117 0.259 0.000 1.075 132 I CA 1.145 62.570 61.300 0.207 0.000 1.332 132 I CB -0.523 37.699 38.000 0.370 0.000 1.033 132 I HN 0.224 nan 8.210 nan 0.000 0.410 133 L N 1.004 122.389 121.223 0.270 0.000 2.017 133 L HA -0.236 4.100 4.340 -0.007 0.000 0.208 133 L C 2.596 179.622 176.870 0.260 0.000 1.073 133 L CA 2.109 57.158 54.840 0.348 0.000 0.745 133 L CB -0.818 41.431 42.059 0.316 0.000 0.894 133 L HN 0.387 nan 8.230 nan 0.000 0.432 134 K N -1.163 119.334 120.400 0.162 0.000 2.103 134 K HA -0.241 4.074 4.320 -0.007 0.000 0.207 134 K C 1.896 178.585 176.600 0.148 0.000 1.048 134 K CA 1.881 58.253 56.287 0.142 0.000 0.930 134 K CB -0.545 32.008 32.500 0.088 0.000 0.716 134 K HN 0.498 nan 8.250 nan 0.000 0.444 135 Q N 0.666 120.551 119.800 0.143 0.000 1.993 135 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 135 Q C 2.264 178.369 176.000 0.176 0.000 0.984 135 Q CA 1.879 57.764 55.803 0.136 0.000 0.837 135 Q CB -0.315 28.494 28.738 0.119 0.000 0.902 135 Q HN 0.277 nan 8.270 nan 0.000 0.423 136 I N 1.214 121.915 120.570 0.219 0.000 2.145 136 I HA -0.358 3.808 4.170 -0.007 0.000 0.244 136 I C 2.246 178.542 176.117 0.300 0.000 1.075 136 I CA 1.530 62.989 61.300 0.264 0.000 1.332 136 I CB -0.298 37.879 38.000 0.295 0.000 1.033 136 I HN 0.105 nan 8.210 nan 0.000 0.410 137 K N 0.233 120.819 120.400 0.310 0.000 2.063 137 K HA -0.168 4.148 4.320 -0.007 0.000 0.208 137 K C 2.324 179.023 176.600 0.165 0.000 1.048 137 K CA 1.893 58.344 56.287 0.275 0.000 0.928 137 K CB -0.650 32.020 32.500 0.282 0.000 0.713 137 K HN 0.543 nan 8.250 nan 0.000 0.442 138 S N 0.715 116.497 115.700 0.136 0.000 2.423 138 S HA -0.077 4.388 4.470 -0.007 0.000 0.231 138 S C 1.972 176.594 174.600 0.036 0.000 1.014 138 S CA 0.768 59.014 58.200 0.077 0.000 0.965 138 S CB -0.243 62.999 63.200 0.070 0.000 0.785 138 S HN 0.216 nan 8.310 nan 0.000 0.495 139 M N 0.847 120.483 119.600 0.060 0.000 2.619 139 M HA 0.173 4.649 4.480 -0.007 0.000 0.251 139 M C -0.112 176.046 176.300 -0.236 0.000 1.106 139 M CA 0.424 55.690 55.300 -0.057 0.000 1.086 139 M CB -0.676 31.981 32.600 0.095 0.000 1.465 139 M HN 0.240 nan 8.290 nan 0.000 0.506 140 E N 0.931 121.088 120.200 -0.071 0.000 2.332 140 E HA -0.203 4.143 4.350 -0.007 0.000 0.162 140 E C -1.028 175.443 176.600 -0.214 0.000 1.637 140 E CA 0.125 56.467 56.400 -0.097 0.000 0.654 140 E CB -1.331 28.306 29.700 -0.105 0.000 1.072 140 E HN 0.307 nan 8.360 nan 0.000 0.336 141 F N 0.318 120.218 119.950 -0.084 0.000 2.385 141 F HA 0.115 4.638 4.527 -0.007 0.000 0.336 141 F C 1.716 177.428 175.800 -0.147 0.000 1.100 141 F CA -0.485 57.447 58.000 -0.113 0.000 1.116 141 F CB 0.948 39.867 39.000 -0.135 0.000 1.166 141 F HN 0.062 nan 8.300 nan 0.000 0.511 142 D N 0.874 121.299 120.400 0.042 0.000 2.117 142 D HA -0.172 4.464 4.640 -0.007 0.000 0.197 142 D C -0.237 176.008 176.300 -0.091 0.000 0.987 142 D CA 1.199 55.175 54.000 -0.040 0.000 0.829 142 D CB 0.257 41.038 40.800 -0.031 0.000 0.961 142 D HN 0.343 nan 8.370 nan 0.000 0.460 143 C N 0.127 119.381 119.300 -0.076 0.000 2.701 143 C HA 0.635 5.091 4.460 -0.007 0.000 0.336 143 C C -1.147 173.721 174.990 -0.204 0.000 1.123 143 C CA -0.863 58.060 59.018 -0.158 0.000 1.326 143 C CB 0.760 28.427 27.740 -0.121 0.000 1.833 143 C HN 0.026 nan 8.230 nan 0.000 0.473 144 V N 7.389 127.138 119.914 -0.276 0.000 2.540 144 V HA 0.754 4.870 4.120 -0.007 0.000 0.302 144 V C -1.066 174.811 176.094 -0.362 0.000 1.035 144 V CA -0.380 61.693 62.300 -0.378 0.000 0.873 144 V CB 1.530 33.097 31.823 -0.426 0.000 0.992 144 V HN 0.760 nan 8.190 nan 0.000 0.428 145 I N 7.574 127.882 120.570 -0.437 0.000 2.312 145 I HA 0.470 4.636 4.170 -0.007 0.000 0.290 145 I C -0.358 175.465 176.117 -0.490 0.000 1.008 145 I CA -0.024 61.059 61.300 -0.363 0.000 1.226 145 I CB 1.050 38.885 38.000 -0.275 0.000 1.371 145 I HN 0.517 nan 8.210 nan 0.000 0.468 146 F N 4.308 123.953 119.950 -0.509 0.000 2.410 146 F HA 0.276 4.799 4.527 -0.007 0.000 0.349 146 F C 0.512 176.107 175.800 -0.342 0.000 1.117 146 F CA -0.600 57.081 58.000 -0.531 0.000 1.104 146 F CB 0.964 39.411 39.000 -0.921 0.000 1.122 146 F HN 0.398 nan 8.300 nan 0.000 0.483 147 D N 3.006 123.348 120.400 -0.097 0.000 2.443 147 D HA 0.190 4.826 4.640 -0.007 0.000 0.221 147 D C -0.028 176.264 176.300 -0.013 0.000 1.097 147 D CA -0.363 53.591 54.000 -0.077 0.000 0.865 147 D CB 0.658 41.394 40.800 -0.106 0.000 1.034 147 D HN 0.533 nan 8.370 nan 0.000 0.511 148 T N 0.764 115.330 114.554 0.020 0.000 2.813 148 T HA 0.539 4.885 4.350 -0.007 0.000 0.297 148 T C 0.755 175.489 174.700 0.057 0.000 1.036 148 T CA -0.894 61.246 62.100 0.067 0.000 1.044 148 T CB 1.257 70.192 68.868 0.113 0.000 0.993 148 T HN 0.390 nan 8.240 nan 0.000 0.535 149 A N 2.034 124.905 122.820 0.085 0.000 2.406 149 A HA 0.489 4.804 4.320 -0.007 0.000 0.243 149 A C -1.408 176.209 177.584 0.054 0.000 1.082 149 A CA -1.421 50.661 52.037 0.075 0.000 0.786 149 A CB -0.365 18.697 19.000 0.103 0.000 1.029 149 A HN 0.744 nan 8.150 nan 0.000 0.495 150 P HA 0.129 nan 4.420 nan 0.000 0.251 150 P C -0.003 177.306 177.300 0.015 0.000 1.223 150 P CA 0.857 63.971 63.100 0.022 0.000 0.796 150 P CB 0.241 31.950 31.700 0.014 0.000 1.068 151 T N -4.904 109.660 114.554 0.017 0.000 2.883 151 T HA 0.655 5.001 4.350 -0.007 0.000 0.301 151 T C 0.352 175.036 174.700 -0.027 0.000 1.158 151 T CA -0.208 61.888 62.100 -0.006 0.000 1.007 151 T CB 1.920 70.785 68.868 -0.004 0.000 1.186 151 T HN 0.213 nan 8.240 nan 0.000 0.499 152 G N 1.180 109.925 108.800 -0.092 0.000 2.512 152 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.254 152 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.254 152 G C -0.594 174.160 174.900 -0.244 0.000 1.199 152 G CA -0.284 44.676 45.100 -0.233 0.000 0.941 152 G HN 1.206 nan 8.290 nan 0.000 0.569 153 H N 2.153 121.256 119.070 0.053 0.000 3.004 153 H HA 0.328 4.880 4.556 -0.007 0.000 0.267 153 H C 1.895 177.260 175.328 0.062 0.000 1.165 153 H CA 0.757 56.834 56.048 0.048 0.000 1.450 153 H CB 0.245 30.050 29.762 0.072 0.000 1.488 153 H HN 0.777 nan 8.280 nan 0.000 0.478 154 T N -0.028 114.590 114.554 0.107 0.000 3.051 154 T HA -0.066 4.279 4.350 -0.007 0.000 0.269 154 T C 1.247 176.014 174.700 0.111 0.000 1.127 154 T CA 0.384 62.545 62.100 0.101 0.000 1.107 154 T CB 0.038 68.954 68.868 0.079 0.000 0.898 154 T HN 0.146 nan 8.240 nan 0.000 0.517 155 L N 0.505 121.780 121.223 0.087 0.000 2.910 155 L HA 0.451 4.786 4.340 -0.007 0.000 0.252 155 L C 1.853 178.792 176.870 0.115 0.000 1.195 155 L CA -0.166 54.699 54.840 0.041 0.000 1.003 155 L CB 0.057 42.058 42.059 -0.096 0.000 1.328 155 L HN 0.084 nan 8.230 nan 0.000 0.540 156 R N -0.858 119.747 120.500 0.175 0.000 2.117 156 R HA -0.211 4.125 4.340 -0.007 0.000 0.243 156 R C 1.927 178.296 176.300 0.115 0.000 1.143 156 R CA 1.675 57.912 56.100 0.228 0.000 0.968 156 R CB -1.003 29.552 30.300 0.425 0.000 0.863 156 R HN 0.194 nan 8.270 nan 0.000 0.444 157 F N 1.130 120.910 119.950 -0.284 0.000 2.102 157 F HA -0.042 4.481 4.527 -0.006 0.000 0.298 157 F C 1.747 177.409 175.800 -0.231 0.000 1.105 157 F CA 1.413 59.080 58.000 -0.555 0.000 1.239 157 F CB -0.054 38.542 39.000 -0.673 0.000 0.991 157 F HN -0.116 nan 8.300 nan 0.000 0.474 158 L N -0.106 120.984 121.223 -0.222 0.000 2.456 158 L HA -0.170 4.166 4.340 -0.007 0.000 0.224 158 L C 1.423 178.137 176.870 -0.260 0.000 1.148 158 L CA 1.008 55.576 54.840 -0.453 0.000 0.825 158 L CB -0.659 41.054 42.059 -0.576 0.000 0.937 158 L HN 0.167 nan 8.230 nan 0.000 0.450 159 N N -0.295 118.305 118.700 -0.168 0.000 2.280 159 N HA -0.087 4.649 4.740 -0.007 0.000 0.192 159 N C 1.559 176.963 175.510 -0.176 0.000 1.109 159 N CA -0.011 52.864 53.050 -0.291 0.000 0.855 159 N CB 0.075 38.441 38.487 -0.203 0.000 0.974 159 N HN 0.332 nan 8.380 nan 0.000 0.482 160 F N 0.335 120.205 119.950 -0.133 0.000 2.234 160 F HA 0.272 4.795 4.527 -0.007 0.000 0.299 160 F C -1.166 174.567 175.800 -0.113 0.000 1.087 160 F CA 0.206 58.151 58.000 -0.092 0.000 1.340 160 F CB -1.596 37.352 39.000 -0.085 0.000 1.031 160 F HN -0.028 nan 8.300 nan 0.000 0.500 161 P HA -0.087 nan 4.420 nan 0.000 0.217 161 P C 1.669 178.787 177.300 -0.303 0.000 1.151 161 P CA 2.314 65.049 63.100 -0.607 0.000 0.828 161 P CB -0.206 31.092 31.700 -0.670 0.000 0.788 162 T N -0.383 113.993 114.554 -0.296 0.000 2.652 162 T HA -0.128 4.218 4.350 -0.007 0.000 0.267 162 T C 1.858 176.465 174.700 -0.155 0.000 1.039 162 T CA 1.515 63.477 62.100 -0.229 0.000 1.153 162 T CB -1.163 67.534 68.868 -0.286 0.000 0.863 162 T HN -0.123 nan 8.240 nan 0.000 0.428 163 V N 1.565 121.408 119.914 -0.117 0.000 2.332 163 V HA -0.141 3.975 4.120 -0.007 0.000 0.248 163 V C 2.515 178.576 176.094 -0.056 0.000 1.055 163 V CA 1.488 63.747 62.300 -0.069 0.000 1.038 163 V CB -0.749 31.060 31.823 -0.023 0.000 0.651 163 V HN 0.438 nan 8.190 nan 0.000 0.450 164 L N -0.234 120.970 121.223 -0.032 0.000 2.017 164 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 164 L C 2.613 179.442 176.870 -0.067 0.000 1.073 164 L CA 2.199 57.023 54.840 -0.028 0.000 0.745 164 L CB -0.681 41.390 42.059 0.020 0.000 0.894 164 L HN 0.415 nan 8.230 nan 0.000 0.432 165 E N 0.526 120.671 120.200 -0.092 0.000 2.160 165 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 165 E C 2.132 178.679 176.600 -0.088 0.000 0.991 165 E CA 1.213 57.556 56.400 -0.095 0.000 0.810 165 E CB 0.170 29.804 29.700 -0.111 0.000 0.742 165 E HN 0.380 nan 8.360 nan 0.000 0.466 166 K N -0.008 120.338 120.400 -0.090 0.000 2.002 166 K HA -0.122 4.193 4.320 -0.007 0.000 0.209 166 K C 2.237 178.782 176.600 -0.092 0.000 1.048 166 K CA 1.098 57.332 56.287 -0.087 0.000 0.930 166 K CB -0.218 32.229 32.500 -0.089 0.000 0.714 166 K HN 0.130 nan 8.250 nan 0.000 0.438 167 A N 1.544 124.308 122.820 -0.093 0.000 1.948 167 A HA -0.162 4.154 4.320 -0.007 0.000 0.220 167 A C 2.075 179.596 177.584 -0.104 0.000 1.177 167 A CA 1.374 53.349 52.037 -0.102 0.000 0.636 167 A CB -0.666 18.280 19.000 -0.089 0.000 0.815 167 A HN 0.199 nan 8.150 nan 0.000 0.449 168 L N -1.120 120.047 121.223 -0.094 0.000 2.291 168 L HA -0.073 4.263 4.340 -0.007 0.000 0.214 168 L C 2.661 179.478 176.870 -0.088 0.000 1.120 168 L CA 0.838 55.619 54.840 -0.098 0.000 0.799 168 L CB -0.592 41.410 42.059 -0.094 0.000 0.925 168 L HN 0.524 nan 8.230 nan 0.000 0.446 169 G N -0.722 108.031 108.800 -0.078 0.000 2.430 169 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.216 169 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.216 169 G C 1.739 176.597 174.900 -0.070 0.000 1.146 169 G CA 0.076 45.140 45.100 -0.061 0.000 0.793 169 G HN 0.027 nan 8.290 nan 0.000 0.537 170 K N 0.192 120.533 120.400 -0.098 0.000 2.228 170 K HA 0.225 4.541 4.320 -0.007 0.000 0.202 170 K C 2.308 178.815 176.600 -0.155 0.000 1.051 170 K CA 0.347 56.562 56.287 -0.121 0.000 0.960 170 K CB -0.199 32.215 32.500 -0.144 0.000 0.743 170 K HN 0.341 nan 8.250 nan 0.000 0.458 171 L N -0.873 120.257 121.223 -0.156 0.000 2.375 171 L HA 0.036 4.372 4.340 -0.007 0.000 0.215 171 L C 2.242 179.042 176.870 -0.116 0.000 1.108 171 L CA 0.694 55.417 54.840 -0.195 0.000 0.830 171 L CB -0.366 41.586 42.059 -0.178 0.000 0.959 171 L HN 0.172 nan 8.230 nan 0.000 0.457 172 G N 0.043 108.814 108.800 -0.049 0.000 2.422 172 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.218 172 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.218 172 G C 1.518 176.483 174.900 0.108 0.000 1.146 172 G CA 0.740 45.889 45.100 0.083 0.000 0.769 172 G HN 0.473 nan 8.290 nan 0.000 0.547 173 G N -0.132 108.677 108.800 0.016 0.000 2.650 173 G HA2 0.209 4.165 3.960 -0.007 0.000 0.214 173 G HA3 0.209 4.165 3.960 -0.007 0.000 0.214 173 G C 0.684 175.578 174.900 -0.010 0.000 1.136 173 G CA -0.350 44.753 45.100 0.004 0.000 0.789 173 G HN 0.362 nan 8.290 nan 0.000 0.536 174 L N 2.183 123.369 121.223 -0.062 0.000 2.380 174 L HA 0.246 4.582 4.340 -0.007 0.000 0.273 174 L C 1.395 178.307 176.870 0.070 0.000 1.138 174 L CA -0.584 54.201 54.840 -0.092 0.000 0.832 174 L CB 1.245 43.024 42.059 -0.468 0.000 1.124 174 L HN 0.251 nan 8.230 nan 0.000 0.454 175 S N 2.013 117.810 115.700 0.162 0.000 2.618 175 S HA 0.060 4.525 4.470 -0.007 0.000 0.254 175 S C 0.802 175.547 174.600 0.242 0.000 1.284 175 S CA -0.197 58.111 58.200 0.179 0.000 0.975 175 S CB 0.824 64.117 63.200 0.156 0.000 1.022 175 S HN 0.657 nan 8.310 nan 0.000 0.571 176 S N 0.321 116.126 115.700 0.175 0.000 2.459 176 S HA 0.081 4.547 4.470 -0.007 0.000 0.231 176 S C 1.399 176.090 174.600 0.152 0.000 1.353 176 S CA 0.986 59.278 58.200 0.153 0.000 0.988 176 S CB -0.715 62.537 63.200 0.088 0.000 0.860 176 S HN 1.331 nan 8.310 nan 0.000 0.494 177 R N -1.602 118.922 120.500 0.038 0.000 4.052 177 R HA -0.239 4.097 4.340 -0.007 0.000 0.436 177 R C 0.751 176.920 176.300 -0.218 0.000 0.976 177 R CA 2.423 58.464 56.100 -0.099 0.000 1.625 177 R CB -2.512 27.686 30.300 -0.171 0.000 2.267 177 R HN 0.476 nan 8.270 nan 0.000 0.525 178 F N 1.339 121.298 119.950 0.014 0.000 2.727 178 F HA 0.383 4.905 4.527 -0.008 0.000 0.302 178 F C 2.554 178.355 175.800 0.000 0.000 1.097 178 F CA 0.333 58.337 58.000 0.007 0.000 1.330 178 F CB 0.543 39.547 39.000 0.006 0.000 1.084 178 F HN 0.307 nan 8.300 nan 0.000 0.578 179 G N 1.830 110.709 108.800 0.131 0.000 2.556 179 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.220 179 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.220 179 G C -0.579 174.352 174.900 0.052 0.000 1.156 179 G CA 0.949 46.095 45.100 0.076 0.000 0.766 179 G HN 0.224 nan 8.290 nan 0.000 0.583 180 P HA -0.181 nan 4.420 nan 0.000 0.215 180 P C 2.213 179.537 177.300 0.039 0.000 1.163 180 P CA 2.107 65.221 63.100 0.023 0.000 0.894 180 P CB -0.248 31.453 31.700 0.001 0.000 0.791 181 M N -2.571 117.073 119.600 0.074 0.000 2.236 181 M HA -0.024 4.452 4.480 -0.007 0.000 0.266 181 M C 1.922 178.252 176.300 0.049 0.000 1.070 181 M CA 1.843 57.188 55.300 0.074 0.000 1.137 181 M CB -0.961 31.716 32.600 0.127 0.000 1.378 181 M HN -0.213 nan 8.290 nan 0.000 0.426 182 I N 1.407 122.010 120.570 0.055 0.000 2.179 182 I HA -0.286 3.880 4.170 -0.007 0.000 0.242 182 I C 2.172 178.284 176.117 -0.008 0.000 1.088 182 I CA 1.446 62.749 61.300 0.005 0.000 1.357 182 I CB -0.926 37.070 38.000 -0.006 0.000 1.051 182 I HN 0.517 nan 8.210 nan 0.000 0.409 183 N N 0.214 118.917 118.700 0.005 0.000 2.309 183 N HA -0.186 4.550 4.740 -0.007 0.000 0.182 183 N C 1.900 177.411 175.510 0.001 0.000 1.018 183 N CA 0.904 53.954 53.050 -0.000 0.000 0.876 183 N CB -0.030 38.460 38.487 0.006 0.000 0.972 183 N HN 0.374 nan 8.380 nan 0.000 0.434 184 Q N 0.874 120.678 119.800 0.007 0.000 2.083 184 Q HA 0.069 4.404 4.340 -0.007 0.000 0.198 184 Q C 1.991 177.990 176.000 -0.002 0.000 0.969 184 Q CA 0.886 56.692 55.803 0.005 0.000 0.838 184 Q CB -0.057 28.688 28.738 0.011 0.000 0.900 184 Q HN 0.404 nan 8.270 nan 0.000 0.436 185 M N -1.149 118.447 119.600 -0.005 0.000 2.132 185 M HA -0.095 4.381 4.480 -0.007 0.000 0.263 185 M C 2.036 178.327 176.300 -0.016 0.000 1.065 185 M CA 1.500 56.792 55.300 -0.014 0.000 1.122 185 M CB -0.545 32.042 32.600 -0.022 0.000 1.365 185 M HN 0.252 nan 8.290 nan 0.000 0.411 186 G N -0.017 108.772 108.800 -0.018 0.000 2.450 186 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.220 186 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.220 186 G C 1.627 176.522 174.900 -0.009 0.000 1.130 186 G CA 1.413 46.501 45.100 -0.019 0.000 0.760 186 G HN 0.574 nan 8.290 nan 0.000 0.557 187 S N 0.793 116.490 115.700 -0.005 0.000 2.395 187 S HA -0.032 4.433 4.470 -0.007 0.000 0.225 187 S C 2.388 176.989 174.600 0.003 0.000 1.027 187 S CA 0.891 59.092 58.200 0.001 0.000 0.965 187 S CB -0.383 62.818 63.200 0.002 0.000 0.812 187 S HN 0.679 nan 8.310 nan 0.000 0.482 188 I N -1.368 119.201 120.570 -0.002 0.000 2.756 188 I HA 0.024 4.190 4.170 -0.007 0.000 0.262 188 I C 2.046 178.161 176.117 -0.003 0.000 1.225 188 I CA 1.102 62.400 61.300 -0.004 0.000 1.472 188 I CB -0.234 37.757 38.000 -0.015 0.000 1.094 188 I HN 0.257 nan 8.210 nan 0.000 0.454 189 M N 0.718 120.319 119.600 0.001 0.000 2.556 189 M HA 0.415 4.891 4.480 -0.007 0.000 0.259 189 M C 1.077 177.390 176.300 0.021 0.000 1.175 189 M CA 0.973 56.280 55.300 0.012 0.000 1.202 189 M CB 0.305 32.914 32.600 0.015 0.000 1.298 189 M HN 0.441 nan 8.290 nan 0.000 0.492 197 D N 0.471 120.876 120.400 0.007 0.000 4.199 197 D HA -0.206 4.430 4.640 -0.007 0.000 0.291 197 D C -0.210 176.104 176.300 0.022 0.000 2.213 197 D CA 0.997 55.005 54.000 0.014 0.000 1.174 197 D CB -0.444 40.368 40.800 0.020 0.000 1.012 197 D HN 0.673 nan 8.370 nan 0.000 1.213 198 L N -3.166 118.082 121.223 0.042 0.000 1.437 198 L HA -0.286 4.050 4.340 -0.007 0.000 0.353 198 L C 1.092 178.024 176.870 0.103 0.000 1.016 198 L CA 0.380 55.267 54.840 0.077 0.000 1.221 198 L CB -1.240 40.862 42.059 0.073 0.000 0.476 198 L HN 0.626 nan 8.230 nan 0.000 0.219 199 F N 0.315 120.269 119.950 0.007 0.000 2.512 199 F HA 0.176 4.702 4.527 -0.001 0.000 0.296 199 F C 1.859 177.660 175.800 0.001 0.000 1.110 199 F CA 1.442 59.445 58.000 0.005 0.000 1.446 199 F CB 0.116 39.118 39.000 0.003 0.000 1.092 199 F HN 0.500 nan 8.300 nan 0.000 0.554 200 G N 1.218 110.095 108.800 0.128 0.000 2.440 200 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.218 200 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.218 200 G C 1.650 176.519 174.900 -0.051 0.000 1.154 200 G CA 1.100 46.232 45.100 0.054 0.000 0.767 200 G HN 0.529 nan 8.290 nan 0.000 0.552 201 K N -0.394 119.969 120.400 -0.062 0.000 2.280 201 K HA 0.025 4.341 4.320 -0.007 0.000 0.202 201 K C 2.230 178.743 176.600 -0.143 0.000 1.047 201 K CA 1.609 57.850 56.287 -0.077 0.000 0.942 201 K CB -0.259 32.211 32.500 -0.050 0.000 0.739 201 K HN 0.344 nan 8.250 nan 0.000 0.457 202 M N 1.305 120.743 119.600 -0.271 0.000 2.349 202 M HA -0.007 4.468 4.480 -0.007 0.000 0.266 202 M C 1.559 177.651 176.300 -0.347 0.000 1.076 202 M CA 1.561 56.618 55.300 -0.404 0.000 1.126 202 M CB 0.236 32.347 32.600 -0.816 0.000 1.392 202 M HN 0.227 nan 8.290 nan 0.000 0.440 203 E N -0.935 119.104 120.200 -0.267 0.000 2.476 203 E HA 0.079 4.425 4.350 -0.007 0.000 0.199 203 E C 1.503 178.063 176.600 -0.067 0.000 1.021 203 E CA 0.750 57.077 56.400 -0.122 0.000 0.907 203 E CB 0.029 29.724 29.700 -0.009 0.000 0.974 203 E HN 0.605 nan 8.360 nan 0.000 0.489 204 S N -0.846 114.810 115.700 -0.073 0.000 2.486 204 S HA 0.036 4.502 4.470 -0.007 0.000 0.220 204 S C 1.850 176.422 174.600 -0.045 0.000 1.011 204 S CA 0.049 58.224 58.200 -0.043 0.000 0.921 204 S CB -0.180 63.002 63.200 -0.030 0.000 0.785 204 S HN 0.197 nan 8.310 nan 0.000 0.517 205 M N 1.450 121.012 119.600 -0.064 0.000 2.099 205 M HA 0.060 4.535 4.480 -0.007 0.000 0.262 205 M C 2.529 178.794 176.300 -0.058 0.000 1.067 205 M CA 1.222 56.489 55.300 -0.055 0.000 1.124 205 M CB -0.486 32.074 32.600 -0.067 0.000 1.353 205 M HN 0.218 nan 8.290 nan 0.000 0.410 206 R N 0.494 120.951 120.500 -0.071 0.000 2.139 206 R HA -0.140 4.195 4.340 -0.007 0.000 0.243 206 R C 2.246 178.511 176.300 -0.057 0.000 1.145 206 R CA 1.563 57.623 56.100 -0.066 0.000 0.976 206 R CB -0.494 29.770 30.300 -0.060 0.000 0.866 206 R HN 0.426 nan 8.270 nan 0.000 0.449 207 A N 0.825 123.617 122.820 -0.046 0.000 1.975 207 A HA -0.107 4.209 4.320 -0.007 0.000 0.215 207 A C 1.916 179.476 177.584 -0.040 0.000 1.170 207 A CA 0.774 52.789 52.037 -0.037 0.000 0.656 207 A CB -0.410 18.576 19.000 -0.023 0.000 0.821 207 A HN 0.283 nan 8.150 nan 0.000 0.449 208 N N 0.568 119.245 118.700 -0.038 0.000 2.106 208 N HA -0.118 4.618 4.740 -0.007 0.000 0.188 208 N C 1.764 177.236 175.510 -0.063 0.000 1.029 208 N CA 1.631 54.661 53.050 -0.033 0.000 0.848 208 N CB -0.206 38.273 38.487 -0.014 0.000 1.007 208 N HN 0.498 nan 8.380 nan 0.000 0.423 209 I N 0.546 121.070 120.570 -0.077 0.000 2.127 209 I HA -0.275 3.891 4.170 -0.007 0.000 0.241 209 I C 2.598 178.615 176.117 -0.168 0.000 1.075 209 I CA 1.140 62.358 61.300 -0.136 0.000 1.334 209 I CB -0.573 37.351 38.000 -0.127 0.000 1.040 209 I HN 0.172 nan 8.210 nan 0.000 0.405 210 S N 0.174 115.802 115.700 -0.120 0.000 2.402 210 S HA -0.240 4.226 4.470 -0.007 0.000 0.233 210 S C 1.986 176.518 174.600 -0.114 0.000 1.030 210 S CA 1.560 59.694 58.200 -0.110 0.000 1.003 210 S CB -0.254 62.903 63.200 -0.071 0.000 0.813 210 S HN 0.333 nan 8.310 nan 0.000 0.477 211 E N 0.573 120.710 120.200 -0.104 0.000 2.028 211 E HA -0.060 4.285 4.350 -0.007 0.000 0.191 211 E C 2.285 178.785 176.600 -0.165 0.000 0.988 211 E CA 1.221 57.567 56.400 -0.090 0.000 0.799 211 E CB -0.780 28.892 29.700 -0.047 0.000 0.755 211 E HN 0.435 nan 8.360 nan 0.000 0.447 212 V N 2.384 122.136 119.914 -0.270 0.000 2.255 212 V HA -0.299 3.817 4.120 -0.007 0.000 0.247 212 V C 2.192 177.901 176.094 -0.641 0.000 1.051 212 V CA 1.961 63.928 62.300 -0.555 0.000 1.018 212 V CB -0.692 30.738 31.823 -0.654 0.000 0.641 212 V HN 0.209 nan 8.190 nan 0.000 0.445 213 N N 0.195 118.633 118.700 -0.438 0.000 2.037 213 N HA -0.212 4.524 4.740 -0.007 0.000 0.196 213 N C 1.817 177.252 175.510 -0.125 0.000 1.034 213 N CA 1.746 54.641 53.050 -0.259 0.000 0.861 213 N CB -0.362 38.007 38.487 -0.197 0.000 1.039 213 N HN 0.507 nan 8.380 nan 0.000 0.427 214 K N 0.611 120.948 120.400 -0.104 0.000 2.020 214 K HA -0.190 4.126 4.320 -0.007 0.000 0.212 214 K C 2.159 178.776 176.600 0.030 0.000 1.050 214 K CA 1.577 57.848 56.287 -0.026 0.000 0.929 214 K CB -0.177 32.312 32.500 -0.018 0.000 0.714 214 K HN 0.378 nan 8.250 nan 0.000 0.443 215 Q N -0.376 119.432 119.800 0.014 0.000 2.020 215 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 215 Q C 2.140 178.308 176.000 0.281 0.000 0.982 215 Q CA 1.355 57.256 55.803 0.162 0.000 0.838 215 Q CB -0.177 28.690 28.738 0.216 0.000 0.899 215 Q HN 0.215 nan 8.270 nan 0.000 0.423 216 F N 1.347 121.300 119.950 0.004 0.000 2.120 216 F HA -0.180 4.343 4.527 -0.007 0.000 0.300 216 F C 1.801 177.614 175.800 0.022 0.000 1.095 216 F CA 1.327 59.316 58.000 -0.017 0.000 1.249 216 F CB -0.353 38.554 39.000 -0.155 0.000 0.995 216 F HN 0.012 nan 8.300 nan 0.000 0.480 217 K N -0.468 120.052 120.400 0.199 0.000 2.444 217 K HA -0.023 4.293 4.320 -0.007 0.000 0.193 217 K C 0.369 177.034 176.600 0.108 0.000 1.024 217 K CA -0.033 56.322 56.287 0.113 0.000 1.077 217 K CB -0.151 32.383 32.500 0.057 0.000 0.833 217 K HN -0.043 nan 8.250 nan 0.000 0.517 218 N N 1.429 120.216 118.700 0.145 0.000 2.589 218 N HA 0.128 4.864 4.740 -0.007 0.000 0.232 218 N C -2.316 173.280 175.510 0.143 0.000 1.015 218 N CA -2.437 50.689 53.050 0.127 0.000 0.931 218 N CB 1.354 39.917 38.487 0.127 0.000 1.150 218 N HN -0.208 nan 8.380 nan 0.000 0.512 219 P HA -0.130 nan 4.420 nan 0.000 0.219 219 P C 0.349 177.721 177.300 0.120 0.000 1.144 219 P CA 1.135 64.306 63.100 0.117 0.000 0.806 219 P CB 0.402 32.145 31.700 0.071 0.000 0.771 220 D N -1.752 118.709 120.400 0.102 0.000 2.277 220 D HA 0.006 4.641 4.640 -0.007 0.000 0.208 220 D C 1.816 178.182 176.300 0.111 0.000 0.962 220 D CA 0.915 54.967 54.000 0.087 0.000 0.865 220 D CB 0.033 40.872 40.800 0.064 0.000 0.939 220 D HN 0.257 nan 8.370 nan 0.000 0.510 221 L N -0.834 120.486 121.223 0.162 0.000 2.445 221 L HA 0.120 4.456 4.340 -0.007 0.000 0.207 221 L C 0.982 178.039 176.870 0.311 0.000 1.053 221 L CA 0.348 55.314 54.840 0.209 0.000 0.841 221 L CB 0.525 42.743 42.059 0.265 0.000 1.074 221 L HN -0.092 nan 8.230 nan 0.000 0.479 222 T N -1.667 113.101 114.554 0.357 0.000 2.928 222 T HA 0.468 4.814 4.350 -0.007 0.000 0.296 222 T C -0.707 174.178 174.700 0.309 0.000 1.000 222 T CA -0.371 61.983 62.100 0.425 0.000 0.989 222 T CB 2.287 71.538 68.868 0.638 0.000 1.005 222 T HN -0.026 nan 8.240 nan 0.000 0.442 223 T N 3.137 117.860 114.554 0.282 0.000 2.907 223 T HA 0.766 5.112 4.350 -0.007 0.000 0.290 223 T C -1.764 173.092 174.700 0.260 0.000 1.066 223 T CA -0.758 61.475 62.100 0.221 0.000 1.012 223 T CB 1.360 70.314 68.868 0.142 0.000 1.184 223 T HN 0.595 nan 8.240 nan 0.000 0.522 224 F N 2.015 121.983 119.950 0.030 0.000 2.551 224 F HA 0.716 5.239 4.527 -0.007 0.000 0.316 224 F C -0.899 174.882 175.800 -0.030 0.000 1.089 224 F CA -0.750 57.271 58.000 0.035 0.000 0.915 224 F CB 1.851 40.842 39.000 -0.015 0.000 1.186 224 F HN 0.383 nan 8.300 nan 0.000 0.456 225 V N 5.995 125.763 119.914 -0.244 0.000 2.407 225 V HA 0.487 4.603 4.120 -0.007 0.000 0.291 225 V C -1.115 174.928 176.094 -0.086 0.000 1.018 225 V CA -0.561 61.681 62.300 -0.097 0.000 0.842 225 V CB 0.618 32.356 31.823 -0.141 0.000 0.996 225 V HN 0.943 nan 8.190 nan 0.000 0.426 226 C N 6.265 125.655 119.300 0.150 0.000 2.463 226 C HA 0.738 5.194 4.460 -0.007 0.000 0.380 226 C C 0.416 175.425 174.990 0.032 0.000 1.264 226 C CA -0.465 58.644 59.018 0.153 0.000 2.161 226 C CB 0.436 28.250 27.740 0.124 0.000 2.515 226 C HN 1.050 nan 8.230 nan 0.000 0.565 227 V N 3.361 123.284 119.914 0.015 0.000 2.769 227 V HA 0.949 5.065 4.120 -0.007 0.000 0.312 227 V C -0.213 175.878 176.094 -0.006 0.000 1.061 227 V CA -0.277 62.022 62.300 -0.002 0.000 0.931 227 V CB 1.069 32.886 31.823 -0.010 0.000 1.010 227 V HN 1.341 nan 8.190 nan 0.000 0.433 228 C N 5.022 124.317 119.300 -0.008 0.000 3.293 228 C HA 0.846 5.302 4.460 -0.007 0.000 0.362 228 C C -0.555 174.433 174.990 -0.004 0.000 1.539 228 C CA -0.471 58.539 59.018 -0.013 0.000 1.201 228 C CB 0.934 28.657 27.740 -0.029 0.000 1.770 228 C HN 1.411 nan 8.230 nan 0.000 0.440 229 I N -1.199 119.366 120.570 -0.008 0.000 3.002 229 I HA 0.652 4.818 4.170 -0.007 0.000 0.310 229 I C 0.005 176.121 176.117 -0.002 0.000 1.087 229 I CA -0.240 61.061 61.300 0.002 0.000 1.017 229 I CB 2.072 40.072 38.000 0.002 0.000 1.226 229 I HN 0.667 nan 8.210 nan 0.000 0.443 230 S N 2.044 117.758 115.700 0.024 0.000 4.069 230 S HA 0.260 4.726 4.470 -0.007 0.000 0.192 230 S C -0.222 174.386 174.600 0.012 0.000 1.441 230 S CA -0.252 57.979 58.200 0.051 0.000 0.994 230 S CB -1.087 62.177 63.200 0.108 0.000 1.456 230 S HN 0.658 nan 8.310 nan 0.000 0.458 231 E N 0.170 120.298 120.200 -0.121 0.000 2.378 231 E HA 0.298 4.643 4.350 -0.007 0.000 0.265 231 E C 0.023 176.318 176.600 -0.509 0.000 0.932 231 E CA -0.835 55.408 56.400 -0.262 0.000 0.795 231 E CB 0.666 30.314 29.700 -0.086 0.000 1.296 231 E HN 0.325 nan 8.360 nan 0.000 0.438 232 F N 1.098 120.595 119.950 -0.755 0.000 2.051 232 F HA -0.144 4.379 4.527 -0.007 0.000 0.296 232 F C 1.889 177.561 175.800 -0.214 0.000 1.122 232 F CA 1.519 59.161 58.000 -0.598 0.000 1.201 232 F CB -0.018 38.793 39.000 -0.316 0.000 0.978 232 F HN 0.397 nan 8.300 nan 0.000 0.472 233 L N -0.784 120.474 121.223 0.059 0.000 2.042 233 L HA -0.260 4.076 4.340 -0.007 0.000 0.210 233 L C 2.662 179.524 176.870 -0.014 0.000 1.076 233 L CA 1.857 56.735 54.840 0.064 0.000 0.749 233 L CB -0.627 41.496 42.059 0.108 0.000 0.893 233 L HN 0.281 nan 8.230 nan 0.000 0.432 234 S N -0.634 115.029 115.700 -0.061 0.000 2.423 234 S HA -0.098 4.367 4.470 -0.007 0.000 0.231 234 S C 1.889 176.432 174.600 -0.096 0.000 1.014 234 S CA 0.667 58.828 58.200 -0.065 0.000 0.965 234 S CB -0.059 63.108 63.200 -0.055 0.000 0.785 234 S HN 0.355 nan 8.310 nan 0.000 0.495 235 L N -0.196 120.932 121.223 -0.157 0.000 2.072 235 L HA -0.049 4.287 4.340 -0.007 0.000 0.205 235 L C 2.319 179.111 176.870 -0.131 0.000 1.079 235 L CA 1.666 56.422 54.840 -0.141 0.000 0.752 235 L CB -0.775 41.172 42.059 -0.186 0.000 0.906 235 L HN 0.442 nan 8.230 nan 0.000 0.436 236 Y N 1.408 121.511 120.300 -0.329 0.000 2.070 236 Y HA -0.268 4.278 4.550 -0.007 0.000 0.280 236 Y C 2.619 178.428 175.900 -0.152 0.000 1.148 236 Y CA 1.662 59.596 58.100 -0.276 0.000 1.125 236 Y CB -0.215 38.039 38.460 -0.344 0.000 0.975 236 Y HN 0.114 nan 8.280 nan 0.000 0.492 237 E N -0.632 119.413 120.200 -0.258 0.000 2.204 237 E HA -0.160 4.186 4.350 -0.007 0.000 0.195 237 E C 2.148 178.603 176.600 -0.243 0.000 0.990 237 E CA 1.560 57.779 56.400 -0.301 0.000 0.821 237 E CB -0.363 29.268 29.700 -0.115 0.000 0.750 237 E HN 0.512 nan 8.360 nan 0.000 0.477 238 T N 0.889 115.336 114.554 -0.179 0.000 2.857 238 T HA -0.076 4.269 4.350 -0.007 0.000 0.266 238 T C 1.695 176.298 174.700 -0.162 0.000 1.048 238 T CA 0.803 62.816 62.100 -0.144 0.000 1.139 238 T CB 0.034 68.837 68.868 -0.108 0.000 0.874 238 T HN 0.219 nan 8.240 nan 0.000 0.455 239 E N 0.847 120.955 120.200 -0.154 0.000 2.077 239 E HA -0.084 4.262 4.350 -0.007 0.000 0.193 239 E C 2.508 179.002 176.600 -0.177 0.000 0.989 239 E CA 0.803 57.137 56.400 -0.110 0.000 0.800 239 E CB -0.077 29.575 29.700 -0.079 0.000 0.746 239 E HN 0.318 nan 8.360 nan 0.000 0.452 240 R N 0.130 120.456 120.500 -0.291 0.000 2.159 240 R HA -0.097 4.239 4.340 -0.007 0.000 0.237 240 R C 2.294 178.452 176.300 -0.237 0.000 1.131 240 R CA 1.112 57.041 56.100 -0.284 0.000 0.982 240 R CB -0.143 29.919 30.300 -0.397 0.000 0.868 240 R HN 0.237 nan 8.270 nan 0.000 0.453 241 M N 0.101 119.562 119.600 -0.232 0.000 2.334 241 M HA -0.038 4.438 4.480 -0.007 0.000 0.266 241 M C 1.760 177.894 176.300 -0.277 0.000 1.082 241 M CA 1.413 56.563 55.300 -0.249 0.000 1.141 241 M CB 0.289 32.770 32.600 -0.199 0.000 1.380 241 M HN 0.083 nan 8.290 nan 0.000 0.440 242 I N -0.067 120.380 120.570 -0.206 0.000 2.439 242 I HA -0.251 3.915 4.170 -0.007 0.000 0.251 242 I C 2.126 178.165 176.117 -0.129 0.000 1.139 242 I CA 1.034 62.239 61.300 -0.159 0.000 1.438 242 I CB -0.462 37.476 38.000 -0.103 0.000 1.085 242 I HN 0.427 nan 8.210 nan 0.000 0.427 243 Q N 0.707 120.432 119.800 -0.126 0.000 2.016 243 Q HA -0.276 4.060 4.340 -0.007 0.000 0.200 243 Q C 2.076 177.976 176.000 -0.167 0.000 0.978 243 Q CA 1.818 57.557 55.803 -0.107 0.000 0.833 243 Q CB -0.178 28.505 28.738 -0.093 0.000 0.895 243 Q HN 0.356 nan 8.270 nan 0.000 0.427 244 E N 0.812 120.861 120.200 -0.251 0.000 2.171 244 E HA -0.199 4.146 4.350 -0.007 0.000 0.197 244 E C 1.715 177.992 176.600 -0.540 0.000 0.997 244 E CA 0.929 57.086 56.400 -0.406 0.000 0.810 244 E CB -0.120 29.294 29.700 -0.478 0.000 0.738 244 E HN 0.275 nan 8.360 nan 0.000 0.467 245 L N -0.016 120.949 121.223 -0.429 0.000 1.988 245 L HA -0.157 4.179 4.340 -0.007 0.000 0.207 245 L C 2.816 179.577 176.870 -0.181 0.000 1.071 245 L CA 1.784 56.392 54.840 -0.387 0.000 0.744 245 L CB -0.956 40.857 42.059 -0.410 0.000 0.893 245 L HN 0.383 nan 8.230 nan 0.000 0.433 246 T N -3.638 110.850 114.554 -0.111 0.000 2.778 246 T HA -0.253 4.093 4.350 -0.007 0.000 0.269 246 T C 2.035 176.727 174.700 -0.013 0.000 1.050 246 T CA 1.698 63.777 62.100 -0.035 0.000 1.137 246 T CB -0.505 68.361 68.868 -0.004 0.000 0.860 246 T HN 0.312 nan 8.240 nan 0.000 0.468 247 S N 0.045 115.727 115.700 -0.030 0.000 2.368 247 S HA -0.093 4.373 4.470 -0.007 0.000 0.224 247 S C 1.676 176.376 174.600 0.166 0.000 1.029 247 S CA 0.591 58.814 58.200 0.038 0.000 0.988 247 S CB -0.688 62.518 63.200 0.010 0.000 0.838 247 S HN 0.606 nan 8.310 nan 0.000 0.462 248 Y N 1.728 121.961 120.300 -0.112 0.000 2.632 248 Y HA 0.237 4.783 4.550 -0.006 0.000 0.301 248 Y C 1.123 176.960 175.900 -0.106 0.000 1.172 248 Y CA 0.191 58.215 58.100 -0.126 0.000 1.328 248 Y CB -0.893 37.457 38.460 -0.183 0.000 1.016 248 Y HN 0.453 nan 8.280 nan 0.000 0.529 249 E N -0.943 119.298 120.200 0.069 0.000 3.070 249 E HA -0.213 4.133 4.350 -0.007 0.000 0.285 249 E C -0.545 176.067 176.600 0.021 0.000 0.972 249 E CA 0.187 56.604 56.400 0.028 0.000 0.915 249 E CB -1.691 28.020 29.700 0.018 0.000 1.466 249 E HN 0.155 nan 8.360 nan 0.000 0.432 250 I N 1.674 122.241 120.570 -0.004 0.000 2.365 250 I HA 0.160 4.326 4.170 -0.007 0.000 0.291 250 I C 0.776 176.892 176.117 -0.001 0.000 1.004 250 I CA -0.430 60.857 61.300 -0.022 0.000 1.311 250 I CB 0.861 38.789 38.000 -0.119 0.000 1.401 250 I HN 0.004 nan 8.210 nan 0.000 0.491 251 D N 4.071 124.506 120.400 0.058 0.000 2.372 251 D HA 0.248 4.884 4.640 -0.007 0.000 0.243 251 D C -0.374 175.983 176.300 0.095 0.000 1.121 251 D CA 0.381 54.429 54.000 0.080 0.000 0.898 251 D CB 0.899 41.776 40.800 0.128 0.000 1.202 251 D HN 0.606 nan 8.370 nan 0.000 0.428 252 T N 2.229 116.817 114.554 0.056 0.000 3.172 252 T HA 0.295 4.641 4.350 -0.007 0.000 0.320 252 T C -0.785 173.759 174.700 -0.259 0.000 1.085 252 T CA -0.637 61.473 62.100 0.017 0.000 1.052 252 T CB 0.520 69.458 68.868 0.116 0.000 1.107 252 T HN 0.647 nan 8.240 nan 0.000 0.458 253 H N 2.775 121.656 119.070 -0.314 0.000 3.109 253 H HA 0.390 4.942 4.556 -0.007 0.000 0.248 253 H C -0.856 174.424 175.328 -0.080 0.000 1.177 253 H CA -0.731 54.987 56.048 -0.551 0.000 0.977 253 H CB 0.012 29.606 29.762 -0.280 0.000 2.165 253 H HN 0.428 nan 8.280 nan 0.000 0.693 254 N N 1.488 120.165 118.700 -0.038 0.000 2.235 254 N HA 0.439 5.175 4.740 -0.007 0.000 0.293 254 N C -1.277 174.358 175.510 0.209 0.000 1.083 254 N CA -0.570 52.548 53.050 0.114 0.000 0.801 254 N CB 3.498 41.937 38.487 -0.079 0.000 1.559 254 N HN 0.325 nan 8.380 nan 0.000 0.472 255 I N 0.820 121.496 120.570 0.175 0.000 2.599 255 I HA 0.237 4.403 4.170 -0.007 0.000 0.285 255 I C -1.367 174.779 176.117 0.049 0.000 1.168 255 I CA -0.741 60.601 61.300 0.070 0.000 1.060 255 I CB 1.449 39.414 38.000 -0.057 0.000 1.249 255 I HN 0.264 nan 8.210 nan 0.000 0.442 256 V N 8.308 128.238 119.914 0.027 0.000 2.439 256 V HA 0.667 4.783 4.120 -0.007 0.000 0.282 256 V C -0.745 175.361 176.094 0.021 0.000 1.039 256 V CA -0.128 62.187 62.300 0.026 0.000 0.913 256 V CB 1.650 33.484 31.823 0.018 0.000 0.983 256 V HN 0.581 nan 8.190 nan 0.000 0.460 257 V N 5.466 125.397 119.914 0.027 0.000 2.347 257 V HA 0.677 4.793 4.120 -0.007 0.000 0.280 257 V C -0.130 175.980 176.094 0.027 0.000 1.021 257 V CA -0.535 61.780 62.300 0.026 0.000 0.847 257 V CB 0.906 32.751 31.823 0.036 0.000 0.990 257 V HN 0.930 nan 8.190 nan 0.000 0.444 258 N N 3.669 122.386 118.700 0.029 0.000 2.538 258 N HA 0.268 5.004 4.740 -0.007 0.000 0.292 258 N C 0.577 176.105 175.510 0.029 0.000 1.262 258 N CA 0.184 53.258 53.050 0.041 0.000 0.976 258 N CB 0.692 39.214 38.487 0.059 0.000 1.161 258 N HN 0.997 nan 8.380 nan 0.000 0.598 259 Q N -0.801 119.019 119.800 0.034 0.000 2.337 259 Q HA -0.237 4.099 4.340 -0.007 0.000 0.285 259 Q C -0.911 175.098 176.000 0.016 0.000 1.144 259 Q CA 0.809 56.624 55.803 0.020 0.000 0.931 259 Q CB -2.079 26.667 28.738 0.014 0.000 1.301 259 Q HN 0.366 nan 8.270 nan 0.000 0.526 260 L N -0.927 120.304 121.223 0.012 0.000 2.334 260 L HA 0.623 4.958 4.340 -0.007 0.000 0.277 260 L C 0.061 176.937 176.870 0.010 0.000 1.075 260 L CA -1.179 53.674 54.840 0.022 0.000 0.804 260 L CB 1.019 43.099 42.059 0.036 0.000 1.174 260 L HN 0.219 nan 8.230 nan 0.000 0.438 261 L N 2.265 123.504 121.223 0.026 0.000 2.280 261 L HA 0.634 4.970 4.340 -0.007 0.000 0.287 261 L C -1.034 175.865 176.870 0.048 0.000 1.023 261 L CA -0.696 54.160 54.840 0.028 0.000 0.819 261 L CB 1.303 43.380 42.059 0.030 0.000 1.212 261 L HN 0.717 nan 8.230 nan 0.000 0.420 262 L N 0.852 122.116 121.223 0.069 0.000 2.679 262 L HA 0.523 4.859 4.340 -0.007 0.000 0.238 262 L C -0.388 176.554 176.870 0.119 0.000 1.330 262 L CA -0.164 54.732 54.840 0.095 0.000 0.935 262 L CB 0.358 42.485 42.059 0.112 0.000 1.243 262 L HN 0.499 nan 8.230 nan 0.000 0.484 263 D N 1.832 122.284 120.400 0.087 0.000 2.454 263 D HA 0.382 5.018 4.640 -0.007 0.000 0.225 263 D C -1.732 174.598 176.300 0.050 0.000 1.081 263 D CA -1.847 52.197 54.000 0.073 0.000 0.864 263 D CB 2.329 43.169 40.800 0.067 0.000 1.040 263 D HN 0.071 nan 8.370 nan 0.000 0.517 264 P HA -0.110 nan 4.420 nan 0.000 0.216 264 P C -0.106 177.210 177.300 0.026 0.000 1.154 264 P CA 1.097 64.216 63.100 0.032 0.000 0.865 264 P CB 0.071 31.786 31.700 0.025 0.000 0.789 265 N N -0.832 117.882 118.700 0.024 0.000 2.816 265 N HA 0.173 4.909 4.740 -0.007 0.000 0.236 265 N C -0.650 174.873 175.510 0.022 0.000 1.076 265 N CA -0.189 52.872 53.050 0.020 0.000 0.902 265 N CB 0.857 39.353 38.487 0.015 0.000 1.149 265 N HN -0.112 nan 8.380 nan 0.000 0.506 266 T N -0.051 114.517 114.554 0.023 0.000 2.895 266 T HA 0.272 4.618 4.350 -0.007 0.000 0.283 266 T C 1.334 176.045 174.700 0.019 0.000 1.014 266 T CA -0.300 61.814 62.100 0.024 0.000 1.037 266 T CB 1.512 70.397 68.868 0.028 0.000 1.006 266 T HN 0.530 nan 8.240 nan 0.000 0.468 267 T N 0.204 114.769 114.554 0.018 0.000 3.015 267 T HA 0.122 4.468 4.350 -0.007 0.000 0.250 267 T C 1.309 176.018 174.700 0.014 0.000 1.057 267 T CA -0.066 62.043 62.100 0.015 0.000 1.066 267 T CB -0.620 68.256 68.868 0.014 0.000 0.959 267 T HN 0.640 nan 8.240 nan 0.000 0.488 268 C N 4.356 123.665 119.300 0.016 0.000 2.651 268 C HA 0.337 4.793 4.460 -0.007 0.000 0.410 268 C C -0.857 174.142 174.990 0.015 0.000 1.372 268 C CA -1.536 57.491 59.018 0.015 0.000 1.707 268 C CB 0.498 28.248 27.740 0.017 0.000 2.501 268 C HN 0.330 nan 8.230 nan 0.000 0.598 269 P HA -0.145 nan 4.420 nan 0.000 0.216 269 P C 1.386 178.694 177.300 0.013 0.000 1.150 269 P CA 1.527 64.634 63.100 0.012 0.000 0.837 269 P CB 0.009 31.714 31.700 0.009 0.000 0.786 270 Q N -0.866 118.943 119.800 0.014 0.000 1.990 270 Q HA -0.114 4.222 4.340 -0.007 0.000 0.200 270 Q C 2.424 178.436 176.000 0.020 0.000 0.980 270 Q CA 1.347 57.160 55.803 0.016 0.000 0.832 270 Q CB -1.712 27.035 28.738 0.015 0.000 0.897 270 Q HN 0.248 nan 8.270 nan 0.000 0.427 271 C N 0.991 120.304 119.300 0.020 0.000 2.403 271 C HA -0.113 4.343 4.460 -0.007 0.000 0.282 271 C C 2.849 177.855 174.990 0.026 0.000 1.297 271 C CA 0.720 59.752 59.018 0.024 0.000 1.785 271 C CB -0.989 26.765 27.740 0.024 0.000 1.963 271 C HN 0.462 nan 8.230 nan 0.000 0.507 272 M N 0.254 119.868 119.600 0.022 0.000 2.099 272 M HA -0.103 4.373 4.480 -0.007 0.000 0.262 272 M C 2.608 178.921 176.300 0.022 0.000 1.067 272 M CA 1.881 57.194 55.300 0.021 0.000 1.124 272 M CB -0.618 31.992 32.600 0.017 0.000 1.353 272 M HN 0.446 nan 8.290 nan 0.000 0.410 273 A N 0.576 123.409 122.820 0.021 0.000 1.851 273 A HA -0.180 4.136 4.320 -0.007 0.000 0.216 273 A C 2.199 179.803 177.584 0.033 0.000 1.195 273 A CA 1.482 53.533 52.037 0.023 0.000 0.622 273 A CB -0.710 18.302 19.000 0.020 0.000 0.831 273 A HN 0.346 nan 8.150 nan 0.000 0.444 274 R N -0.797 119.725 120.500 0.036 0.000 2.122 274 R HA -0.224 4.111 4.340 -0.007 0.000 0.236 274 R C 2.454 178.786 176.300 0.054 0.000 1.129 274 R CA 2.101 58.230 56.100 0.048 0.000 0.925 274 R CB -0.680 29.645 30.300 0.040 0.000 0.850 274 R HN 0.656 nan 8.270 nan 0.000 0.431 275 R N 0.886 121.413 120.500 0.045 0.000 2.117 275 R HA -0.197 4.139 4.340 -0.007 0.000 0.243 275 R C 2.109 178.435 176.300 0.043 0.000 1.143 275 R CA 1.935 58.062 56.100 0.045 0.000 0.968 275 R CB -0.058 30.265 30.300 0.038 0.000 0.863 275 R HN -0.023 nan 8.270 nan 0.000 0.444 276 K N -0.177 120.243 120.400 0.033 0.000 1.985 276 K HA -0.084 4.232 4.320 -0.007 0.000 0.210 276 K C 2.057 178.669 176.600 0.020 0.000 1.047 276 K CA 1.723 58.022 56.287 0.019 0.000 0.932 276 K CB -0.153 32.353 32.500 0.010 0.000 0.716 276 K HN 0.051 nan 8.250 nan 0.000 0.439 277 M N 1.111 120.738 119.600 0.046 0.000 2.073 277 M HA -0.236 4.240 4.480 -0.007 0.000 0.258 277 M C 2.087 178.480 176.300 0.155 0.000 1.070 277 M CA 1.757 57.109 55.300 0.087 0.000 1.103 277 M CB -1.128 31.567 32.600 0.159 0.000 1.321 277 M HN 0.247 nan 8.290 nan 0.000 0.405 278 Q N -0.775 119.121 119.800 0.159 0.000 2.045 278 Q HA -0.280 4.056 4.340 -0.007 0.000 0.206 278 Q C 2.122 178.202 176.000 0.134 0.000 0.991 278 Q CA 1.910 57.816 55.803 0.173 0.000 0.851 278 Q CB -0.344 28.459 28.738 0.109 0.000 0.911 278 Q HN 0.469 nan 8.270 nan 0.000 0.418 279 Q N 0.825 120.667 119.800 0.071 0.000 2.226 279 Q HA -0.164 4.171 4.340 -0.007 0.000 0.204 279 Q C 1.723 177.731 176.000 0.013 0.000 0.975 279 Q CA 1.607 57.437 55.803 0.044 0.000 0.866 279 Q CB 0.025 28.779 28.738 0.028 0.000 0.915 279 Q HN 0.366 nan 8.270 nan 0.000 0.440 280 K N -1.926 118.447 120.400 -0.044 0.000 2.228 280 K HA -0.111 4.204 4.320 -0.007 0.000 0.202 280 K C 1.175 177.676 176.600 -0.165 0.000 1.051 280 K CA 1.067 57.269 56.287 -0.142 0.000 0.960 280 K CB -0.232 32.115 32.500 -0.255 0.000 0.743 280 K HN 0.126 nan 8.250 nan 0.000 0.458 281 Y N 0.870 121.198 120.300 0.047 0.000 2.314 281 Y HA 0.006 4.552 4.550 -0.007 0.000 0.294 281 Y C 2.051 177.972 175.900 0.036 0.000 1.119 281 Y CA 0.353 58.482 58.100 0.049 0.000 1.179 281 Y CB -0.275 38.224 38.460 0.066 0.000 1.025 281 Y HN 0.032 nan 8.280 nan 0.000 0.541 282 L N 0.220 121.548 121.223 0.175 0.000 2.191 282 L HA -0.120 4.216 4.340 -0.007 0.000 0.212 282 L C 2.222 179.139 176.870 0.077 0.000 1.103 282 L CA 1.789 56.697 54.840 0.114 0.000 0.769 282 L CB -0.879 41.234 42.059 0.091 0.000 0.908 282 L HN 0.136 nan 8.230 nan 0.000 0.438 283 A N -1.246 121.605 122.820 0.051 0.000 1.898 283 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 283 A C 2.182 179.776 177.584 0.016 0.000 1.181 283 A CA 1.542 53.593 52.037 0.022 0.000 0.620 283 A CB -0.453 18.545 19.000 -0.004 0.000 0.819 283 A HN 0.615 nan 8.150 nan 0.000 0.442 284 Q N -0.380 119.437 119.800 0.029 0.000 2.050 284 Q HA -0.126 4.210 4.340 -0.007 0.000 0.202 284 Q C 2.084 178.074 176.000 -0.017 0.000 0.980 284 Q CA 1.569 57.380 55.803 0.013 0.000 0.840 284 Q CB -0.349 28.431 28.738 0.070 0.000 0.898 284 Q HN 0.727 nan 8.270 nan 0.000 0.424 285 I N 0.970 121.566 120.570 0.045 0.000 2.127 285 I HA -0.277 3.889 4.170 -0.007 0.000 0.241 285 I C 2.248 178.398 176.117 0.055 0.000 1.075 285 I CA 1.083 62.429 61.300 0.077 0.000 1.334 285 I CB -0.444 37.645 38.000 0.148 0.000 1.040 285 I HN 0.218 nan 8.210 nan 0.000 0.405 286 E N 0.455 120.691 120.200 0.059 0.000 2.187 286 E HA -0.271 4.075 4.350 -0.007 0.000 0.199 286 E C 1.991 178.602 176.600 0.019 0.000 1.004 286 E CA 1.241 57.675 56.400 0.057 0.000 0.813 286 E CB -0.221 29.507 29.700 0.047 0.000 0.736 286 E HN 0.483 nan 8.360 nan 0.000 0.468 287 E N 0.252 120.432 120.200 -0.032 0.000 2.075 287 E HA -0.071 4.275 4.350 -0.007 0.000 0.190 287 E C 2.156 178.673 176.600 -0.138 0.000 0.969 287 E CA 0.170 56.533 56.400 -0.061 0.000 0.815 287 E CB 0.021 29.688 29.700 -0.056 0.000 0.776 287 E HN 0.120 nan 8.360 nan 0.000 0.457 288 L N 0.315 121.359 121.223 -0.299 0.000 2.191 288 L HA -0.158 4.177 4.340 -0.007 0.000 0.212 288 L C 0.555 177.023 176.870 -0.669 0.000 1.103 288 L CA 1.240 55.723 54.840 -0.596 0.000 0.769 288 L CB -0.306 41.143 42.059 -1.018 0.000 0.908 288 L HN 0.137 nan 8.230 nan 0.000 0.438 289 Y N -1.171 119.105 120.300 -0.040 0.000 2.638 289 Y HA 0.257 4.802 4.550 -0.007 0.000 0.367 289 Y C 1.308 177.282 175.900 0.123 0.000 1.001 289 Y CA -1.028 57.076 58.100 0.006 0.000 1.133 289 Y CB -0.409 37.890 38.460 -0.268 0.000 1.199 289 Y HN 0.056 nan 8.280 nan 0.000 0.642 290 E N 0.424 120.741 120.200 0.194 0.000 2.204 290 E HA -0.140 4.205 4.350 -0.007 0.000 0.194 290 E C 0.527 177.226 176.600 0.165 0.000 0.989 290 E CA 1.284 57.766 56.400 0.136 0.000 0.824 290 E CB 0.183 29.927 29.700 0.074 0.000 0.756 290 E HN 0.712 nan 8.360 nan 0.000 0.477 291 D N -0.510 120.053 120.400 0.272 0.000 2.325 291 D HA 0.002 4.638 4.640 -0.007 0.000 0.225 291 D C -0.007 176.396 176.300 0.171 0.000 1.096 291 D CA -0.097 54.017 54.000 0.190 0.000 0.844 291 D CB -0.534 40.361 40.800 0.157 0.000 0.925 291 D HN 0.012 nan 8.370 nan 0.000 0.513 292 F N 0.173 120.188 119.950 0.108 0.000 2.495 292 F HA 0.298 4.821 4.527 -0.007 0.000 0.327 292 F C 0.288 176.134 175.800 0.077 0.000 1.103 292 F CA -1.392 56.687 58.000 0.131 0.000 0.949 292 F CB 1.286 40.343 39.000 0.094 0.000 1.142 292 F HN -0.240 nan 8.300 nan 0.000 0.457 293 H N 1.904 121.116 119.070 0.237 0.000 3.145 293 H HA 0.234 4.786 4.556 -0.007 0.000 0.263 293 H C -0.215 175.213 175.328 0.167 0.000 1.057 293 H CA 0.014 56.164 56.048 0.169 0.000 1.477 293 H CB 0.624 30.461 29.762 0.125 0.000 1.529 293 H HN 0.298 nan 8.280 nan 0.000 0.508 294 V N 6.081 126.129 119.914 0.223 0.000 2.334 294 V HA 0.285 4.401 4.120 -0.007 0.000 0.267 294 V C -0.361 175.809 176.094 0.126 0.000 1.040 294 V CA -0.666 61.733 62.300 0.164 0.000 0.866 294 V CB 0.649 32.558 31.823 0.143 0.000 1.019 294 V HN 0.533 nan 8.190 nan 0.000 0.468 295 V N 7.684 127.660 119.914 0.104 0.000 2.394 295 V HA 0.637 4.753 4.120 -0.007 0.000 0.282 295 V C -0.135 175.988 176.094 0.048 0.000 1.031 295 V CA -0.490 61.854 62.300 0.073 0.000 0.881 295 V CB 1.424 33.279 31.823 0.054 0.000 0.982 295 V HN 0.983 nan 8.190 nan 0.000 0.451 296 K N 5.997 126.424 120.400 0.045 0.000 2.235 296 K HA 0.717 5.033 4.320 -0.007 0.000 0.266 296 K C -0.852 175.746 176.600 -0.004 0.000 0.980 296 K CA -0.505 55.802 56.287 0.032 0.000 0.849 296 K CB 2.090 34.622 32.500 0.053 0.000 1.098 296 K HN 0.697 nan 8.250 nan 0.000 0.445 297 V N 2.460 122.346 119.914 -0.047 0.000 2.789 297 V HA 0.630 4.746 4.120 -0.007 0.000 0.311 297 V C -2.853 173.149 176.094 -0.154 0.000 1.073 297 V CA -2.545 59.666 62.300 -0.149 0.000 0.921 297 V CB 2.079 33.794 31.823 -0.180 0.000 1.009 297 V HN 0.539 nan 8.190 nan 0.000 0.426 298 P HA 0.276 nan 4.420 nan 0.000 0.276 298 P C -1.387 175.856 177.300 -0.095 0.000 1.261 298 P CA -0.356 62.589 63.100 -0.259 0.000 0.800 298 P CB 0.376 31.732 31.700 -0.574 0.000 1.066 299 Q N 0.866 120.634 119.800 -0.052 0.000 2.307 299 Q HA 0.318 4.654 4.340 -0.007 0.000 0.259 299 Q C -0.707 175.295 176.000 0.002 0.000 0.998 299 Q CA -0.686 55.115 55.803 -0.003 0.000 0.923 299 Q CB 0.212 28.951 28.738 0.002 0.000 1.196 299 Q HN 0.277 nan 8.270 nan 0.000 0.416 300 V N 3.295 123.230 119.914 0.035 0.000 2.498 300 V HA 0.266 4.382 4.120 -0.007 0.000 0.279 300 V C -1.934 174.168 176.094 0.013 0.000 1.048 300 V CA -1.421 60.902 62.300 0.038 0.000 0.967 300 V CB 0.702 32.569 31.823 0.073 0.000 0.988 300 V HN 0.809 nan 8.190 nan 0.000 0.473 301 P HA 0.060 nan 4.420 nan 0.000 0.216 301 P C 0.593 177.893 177.300 0.001 0.000 1.153 301 P CA 1.571 64.678 63.100 0.010 0.000 0.848 301 P CB 0.143 31.853 31.700 0.017 0.000 0.787 302 A N 0.014 122.834 122.820 0.000 0.000 2.304 302 A HA 0.244 4.560 4.320 -0.007 0.000 0.301 302 A C 0.108 177.671 177.584 -0.034 0.000 1.132 302 A CA -0.542 51.488 52.037 -0.011 0.000 0.819 302 A CB 0.042 19.040 19.000 -0.004 0.000 1.094 302 A HN 0.087 nan 8.150 nan 0.000 0.492 303 E N 1.284 121.457 120.200 -0.044 0.000 2.384 303 E HA 0.277 4.623 4.350 -0.007 0.000 0.266 303 E C -0.844 175.697 176.600 -0.099 0.000 1.012 303 E CA -0.286 56.069 56.400 -0.075 0.000 0.901 303 E CB 0.543 30.204 29.700 -0.063 0.000 0.967 303 E HN 0.368 nan 8.360 nan 0.000 0.435 304 V N 6.339 126.152 119.914 -0.168 0.000 2.415 304 V HA 0.230 4.346 4.120 -0.007 0.000 0.267 304 V C 0.410 176.397 176.094 -0.179 0.000 1.042 304 V CA 0.374 62.548 62.300 -0.209 0.000 1.000 304 V CB 0.231 31.803 31.823 -0.418 0.000 1.015 304 V HN 0.631 nan 8.190 nan 0.000 0.478 305 R N 3.295 123.725 120.500 -0.116 0.000 2.604 305 R HA 0.634 4.970 4.340 -0.007 0.000 0.270 305 R C -0.283 175.993 176.300 -0.040 0.000 1.052 305 R CA 0.152 56.198 56.100 -0.090 0.000 0.902 305 R CB 2.200 32.465 30.300 -0.058 0.000 1.233 305 R HN 1.035 nan 8.270 nan 0.000 0.455 306 G N 0.782 109.573 108.800 -0.014 0.000 2.712 306 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.686 306 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.686 306 G C 0.417 175.382 174.900 0.109 0.000 1.181 306 G CA -0.164 44.971 45.100 0.059 0.000 0.762 306 G HN 0.724 nan 8.290 nan 0.000 0.641 307 T N -2.123 112.561 114.554 0.216 0.000 3.155 307 T HA 0.122 4.468 4.350 -0.007 0.000 0.264 307 T C 1.349 176.170 174.700 0.201 0.000 1.160 307 T CA 1.997 64.296 62.100 0.331 0.000 1.075 307 T CB 0.113 69.209 68.868 0.380 0.000 0.921 307 T HN 0.480 nan 8.240 nan 0.000 0.533 308 E N 0.410 120.680 120.200 0.116 0.000 2.290 308 E HA 0.363 4.708 4.350 -0.007 0.000 0.199 308 E C 2.443 179.094 176.600 0.086 0.000 0.912 308 E CA 0.859 57.308 56.400 0.082 0.000 0.924 308 E CB -0.186 29.542 29.700 0.047 0.000 0.901 308 E HN 0.588 nan 8.360 nan 0.000 0.487 309 A N 1.305 124.166 122.820 0.068 0.000 1.930 309 A HA -0.083 4.233 4.320 -0.007 0.000 0.217 309 A C 2.296 179.931 177.584 0.085 0.000 1.175 309 A CA 0.886 52.959 52.037 0.060 0.000 0.627 309 A CB -0.571 18.438 19.000 0.015 0.000 0.815 309 A HN 0.145 nan 8.150 nan 0.000 0.443 310 L N -0.844 120.419 121.223 0.067 0.000 2.027 310 L HA -0.178 4.157 4.340 -0.007 0.000 0.206 310 L C 2.617 179.599 176.870 0.186 0.000 1.074 310 L CA 1.620 56.506 54.840 0.076 0.000 0.745 310 L CB -0.431 41.621 42.059 -0.011 0.000 0.898 310 L HN 0.345 nan 8.230 nan 0.000 0.433 311 K N -0.373 120.154 120.400 0.212 0.000 2.044 311 K HA -0.187 4.129 4.320 -0.007 0.000 0.210 311 K C 2.247 178.943 176.600 0.160 0.000 1.049 311 K CA 1.914 58.328 56.287 0.212 0.000 0.927 311 K CB -0.172 32.440 32.500 0.186 0.000 0.713 311 K HN 0.151 nan 8.250 nan 0.000 0.443 312 S N 0.290 116.076 115.700 0.144 0.000 2.402 312 S HA -0.117 4.349 4.470 -0.007 0.000 0.229 312 S C 1.530 176.214 174.600 0.140 0.000 1.021 312 S CA 0.915 59.188 58.200 0.121 0.000 0.974 312 S CB -0.230 63.034 63.200 0.107 0.000 0.800 312 S HN 0.293 nan 8.310 nan 0.000 0.484 313 F N 2.773 122.738 119.950 0.025 0.000 2.163 313 F HA -0.102 4.420 4.527 -0.007 0.000 0.297 313 F C 2.532 178.338 175.800 0.009 0.000 1.094 313 F CA 1.440 59.443 58.000 0.006 0.000 1.290 313 F CB -0.569 38.419 39.000 -0.020 0.000 1.017 313 F HN 0.262 nan 8.300 nan 0.000 0.483 314 S N -0.369 115.441 115.700 0.183 0.000 2.462 314 S HA -0.264 4.202 4.470 -0.007 0.000 0.243 314 S C 1.842 176.424 174.600 -0.030 0.000 1.003 314 S CA 1.410 59.658 58.200 0.081 0.000 0.970 314 S CB -0.689 62.581 63.200 0.117 0.000 0.762 314 S HN 0.516 nan 8.310 nan 0.000 0.510 315 E N 1.771 121.950 120.200 -0.035 0.000 2.085 315 E HA -0.092 4.254 4.350 -0.007 0.000 0.194 315 E C 1.956 178.511 176.600 -0.076 0.000 0.994 315 E CA 1.784 58.164 56.400 -0.032 0.000 0.801 315 E CB -0.429 29.268 29.700 -0.006 0.000 0.743 315 E HN 0.782 nan 8.360 nan 0.000 0.453 316 M N -0.632 118.856 119.600 -0.187 0.000 2.619 316 M HA 0.007 4.482 4.480 -0.007 0.000 0.251 316 M C 0.975 177.189 176.300 -0.145 0.000 1.106 316 M CA 0.333 55.531 55.300 -0.171 0.000 1.086 316 M CB 0.171 32.578 32.600 -0.322 0.000 1.465 316 M HN 0.048 nan 8.290 nan 0.000 0.506 317 L N 0.205 121.344 121.223 -0.139 0.000 2.375 317 L HA -0.001 4.335 4.340 -0.007 0.000 0.215 317 L C 2.167 179.016 176.870 -0.036 0.000 1.108 317 L CA 0.957 55.751 54.840 -0.077 0.000 0.830 317 L CB -0.259 41.766 42.059 -0.058 0.000 0.959 317 L HN 0.299 nan 8.230 nan 0.000 0.457 318 V N -5.227 114.670 119.914 -0.028 0.000 3.645 318 V HA 0.274 4.390 4.120 -0.007 0.000 0.275 318 V C 0.481 176.576 176.094 0.003 0.000 1.356 318 V CA -0.125 62.169 62.300 -0.009 0.000 1.051 318 V CB -0.125 31.695 31.823 -0.006 0.000 0.828 318 V HN 0.177 nan 8.190 nan 0.000 0.441 319 K N 2.048 122.449 120.400 0.001 0.000 2.640 319 K HA 0.516 4.832 4.320 -0.007 0.000 0.245 319 K C -2.949 173.667 176.600 0.027 0.000 0.962 319 K CA -1.781 54.513 56.287 0.013 0.000 0.896 319 K CB 1.947 34.452 32.500 0.009 0.000 1.147 319 K HN 0.085 nan 8.250 nan 0.000 0.445 320 P HA -0.184 nan 4.420 nan 0.000 0.263 320 P C -1.151 176.196 177.300 0.078 0.000 1.168 320 P CA 0.315 63.449 63.100 0.057 0.000 0.759 320 P CB 0.170 31.897 31.700 0.044 0.000 0.782 321 Y N 4.413 124.695 120.300 -0.031 0.000 2.320 321 Y HA 0.494 5.040 4.550 -0.007 0.000 0.334 321 Y C -0.522 175.369 175.900 -0.015 0.000 1.055 321 Y CA -0.275 57.805 58.100 -0.033 0.000 1.143 321 Y CB 0.813 39.240 38.460 -0.054 0.000 1.193 321 Y HN 0.173 nan 8.280 nan 0.000 0.477 322 V N 0.000 119.546 119.914 -0.613 0.000 2.409 322 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 322 V CA 0.000 62.023 62.300 -0.462 0.000 1.235 322 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556