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 2f16_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.511 177.584 -0.121 0.000 1.274 6 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 6 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 7 G N -0.908 107.741 108.800 -0.252 0.000 2.615 7 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 7 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 7 G C 0.824 175.521 174.900 -0.338 0.000 1.135 7 G CA 1.486 46.421 45.100 -0.276 0.000 0.772 7 G HN 0.482 nan 8.290 nan 0.000 0.542 8 Y N 1.008 121.189 120.300 -0.199 0.000 2.546 8 Y HA 0.031 4.581 4.550 0.000 0.000 0.287 8 Y C 1.994 177.826 175.900 -0.113 0.000 1.158 8 Y CA -0.219 57.714 58.100 -0.279 0.000 1.307 8 Y CB 0.135 38.521 38.460 -0.122 0.000 1.036 8 Y HN 0.382 nan 8.280 nan 0.000 0.532 9 D N -0.171 120.283 120.400 0.091 0.000 2.379 9 D HA -0.106 4.534 4.640 0.000 0.000 0.243 9 D C 0.950 177.360 176.300 0.183 0.000 1.088 9 D CA 0.454 54.535 54.000 0.134 0.000 0.925 9 D CB -0.062 40.824 40.800 0.142 0.000 0.888 9 D HN 0.337 nan 8.370 nan 0.000 0.529 10 R N -1.060 119.524 120.500 0.140 0.000 2.531 10 R HA 0.196 4.536 4.340 0.000 0.000 0.316 10 R C 0.911 177.461 176.300 0.416 0.000 0.955 10 R CA -0.206 56.028 56.100 0.223 0.000 1.120 10 R CB 0.288 30.652 30.300 0.107 0.000 1.361 10 R HN 0.400 nan 8.270 nan 0.000 0.534 11 H N 0.090 119.267 119.070 0.179 0.000 2.594 11 H HA 0.208 4.764 4.556 0.000 0.000 0.274 11 H C 0.936 176.317 175.328 0.088 0.000 0.982 11 H CA -0.041 56.095 56.048 0.147 0.000 1.228 11 H CB 0.886 30.742 29.762 0.156 0.000 1.447 11 H HN -0.030 nan 8.280 nan 0.000 0.485 12 I N 0.331 121.021 120.570 0.201 0.000 3.023 12 I HA 0.322 4.492 4.170 0.000 0.000 0.312 12 I C 0.908 177.061 176.117 0.060 0.000 1.056 12 I CA -0.841 60.519 61.300 0.100 0.000 1.033 12 I CB 1.279 39.319 38.000 0.068 0.000 1.233 12 I HN 0.010 nan 8.210 nan 0.000 0.462 13 T N -0.440 114.121 114.554 0.012 0.000 3.560 13 T HA 0.335 4.686 4.350 0.000 0.000 0.350 13 T C 0.709 175.332 174.700 -0.128 0.000 1.264 13 T CA 0.814 62.884 62.100 -0.050 0.000 0.924 13 T CB 0.499 69.332 68.868 -0.057 0.000 1.997 13 T HN 0.839 nan 8.240 nan 0.000 0.553 14 E N -0.371 119.837 120.200 0.015 0.000 3.948 14 E HA -0.226 4.124 4.350 0.000 0.000 0.200 14 E C -0.818 175.793 176.600 0.019 0.000 1.198 14 E CA 1.921 58.324 56.400 0.005 0.000 2.232 14 E CB -1.055 28.636 29.700 -0.015 0.000 1.824 14 E HN 0.555 nan 8.360 nan 0.000 0.346 15 F N -1.408 118.557 119.950 0.026 0.000 2.641 15 F HA 0.246 4.773 4.527 0.000 0.000 0.308 15 F C 0.862 176.680 175.800 0.028 0.000 1.105 15 F CA 0.066 58.070 58.000 0.007 0.000 0.964 15 F CB 1.680 40.682 39.000 0.003 0.000 1.294 15 F HN 0.186 nan 8.300 nan 0.000 0.442 16 S N 0.989 116.840 115.700 0.251 0.000 2.433 16 S HA 0.114 4.584 4.470 0.000 0.000 0.216 16 S C 1.327 176.012 174.600 0.142 0.000 1.031 16 S CA 0.363 58.682 58.200 0.198 0.000 0.931 16 S CB -0.110 63.230 63.200 0.234 0.000 0.875 16 S HN 0.632 nan 8.310 nan 0.000 0.553 17 K N 2.180 122.554 120.400 -0.043 0.000 2.365 17 K HA 0.144 4.464 4.320 0.000 0.000 0.197 17 K C 0.940 177.537 176.600 -0.004 0.000 1.042 17 K CA 0.619 56.897 56.287 -0.016 0.000 0.987 17 K CB -0.153 32.339 32.500 -0.014 0.000 0.779 17 K HN 0.613 nan 8.250 nan 0.000 0.484 18 S N 1.192 116.889 115.700 -0.004 0.000 3.243 18 S HA -0.226 4.244 4.470 0.000 0.000 0.266 18 S C 1.121 175.715 174.600 -0.010 0.000 0.540 18 S CA 0.417 58.577 58.200 -0.067 0.000 1.320 18 S CB -2.332 60.759 63.200 -0.182 0.000 0.710 18 S HN 0.538 nan 8.310 nan 0.000 0.316 19 G N 0.339 109.118 108.800 -0.035 0.000 2.481 19 G HA2 -0.340 3.620 3.960 0.000 0.000 0.328 19 G HA3 -0.340 3.620 3.960 0.000 0.000 0.328 19 G C 0.283 175.232 174.900 0.081 0.000 0.890 19 G CA 1.080 46.121 45.100 -0.098 0.000 0.833 19 G HN 0.837 nan 8.290 nan 0.000 0.509 20 R N -1.508 119.020 120.500 0.047 0.000 2.828 20 R HA 0.722 5.062 4.340 0.000 0.000 0.264 20 R C -0.091 176.120 176.300 -0.149 0.000 1.022 20 R CA -0.983 55.049 56.100 -0.113 0.000 1.021 20 R CB 1.278 31.337 30.300 -0.400 0.000 1.163 20 R HN 0.120 nan 8.270 nan 0.000 0.494 21 L N 2.940 124.021 121.223 -0.236 0.000 2.384 21 L HA 0.278 4.618 4.340 0.000 0.000 0.261 21 L C 0.031 176.723 176.870 -0.297 0.000 1.024 21 L CA -0.420 54.294 54.840 -0.210 0.000 0.899 21 L CB 0.720 42.699 42.059 -0.133 0.000 1.243 21 L HN 0.705 nan 8.230 nan 0.000 0.449 22 Y N 0.193 120.372 120.300 -0.202 0.000 2.193 22 Y HA -0.264 4.286 4.550 0.000 0.000 0.285 22 Y C 2.464 177.943 175.900 -0.701 0.000 1.166 22 Y CA 1.283 59.063 58.100 -0.534 0.000 1.181 22 Y CB -0.040 38.072 38.460 -0.579 0.000 0.976 22 Y HN 0.564 nan 8.280 nan 0.000 0.520 23 Q N -0.399 119.290 119.800 -0.186 0.000 2.170 23 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 23 Q C 2.502 178.515 176.000 0.022 0.000 0.976 23 Q CA 1.236 57.011 55.803 -0.048 0.000 0.858 23 Q CB -0.585 28.178 28.738 0.041 0.000 0.907 23 Q HN 0.413 nan 8.270 nan 0.000 0.433 24 V N 1.033 120.954 119.914 0.012 0.000 2.379 24 V HA -0.202 3.918 4.120 0.000 0.000 0.245 24 V C 2.058 178.317 176.094 0.275 0.000 1.044 24 V CA 1.558 63.934 62.300 0.128 0.000 1.036 24 V CB -0.394 31.502 31.823 0.122 0.000 0.664 24 V HN 0.364 nan 8.190 nan 0.000 0.453 25 E N -0.543 119.730 120.200 0.122 0.000 2.077 25 E HA -0.208 4.142 4.350 0.000 0.000 0.193 25 E C 2.211 179.047 176.600 0.394 0.000 0.989 25 E CA 1.488 58.001 56.400 0.188 0.000 0.800 25 E CB -0.199 29.519 29.700 0.030 0.000 0.746 25 E HN 0.632 nan 8.360 nan 0.000 0.452 26 Y N 0.388 120.818 120.300 0.217 0.000 2.293 26 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 26 Y C 2.336 178.327 175.900 0.152 0.000 1.137 26 Y CA 0.393 58.596 58.100 0.171 0.000 1.202 26 Y CB -1.031 37.516 38.460 0.144 0.000 0.990 26 Y HN 0.026 nan 8.280 nan 0.000 0.537 27 A N -0.444 122.556 122.820 0.300 0.000 1.930 27 A HA -0.157 4.163 4.320 0.000 0.000 0.217 27 A C 2.051 179.710 177.584 0.126 0.000 1.175 27 A CA 1.112 53.242 52.037 0.154 0.000 0.627 27 A CB -1.265 17.776 19.000 0.070 0.000 0.815 27 A HN 0.333 nan 8.150 nan 0.000 0.443 28 F N -0.031 119.984 119.950 0.108 0.000 2.171 28 F HA -0.141 4.386 4.527 0.000 0.000 0.300 28 F C 2.294 178.143 175.800 0.081 0.000 1.090 28 F CA 1.890 59.941 58.000 0.084 0.000 1.293 28 F CB -0.027 39.018 39.000 0.075 0.000 1.013 28 F HN 0.061 nan 8.300 nan 0.000 0.486 29 K N 0.476 121.057 120.400 0.302 0.000 2.057 29 K HA -0.080 4.240 4.320 0.000 0.000 0.207 29 K C 2.153 178.825 176.600 0.120 0.000 1.049 29 K CA 1.221 57.620 56.287 0.187 0.000 0.931 29 K CB -0.837 31.760 32.500 0.161 0.000 0.714 29 K HN 0.150 nan 8.250 nan 0.000 0.440 30 A N 0.122 123.008 122.820 0.110 0.000 1.978 30 A HA -0.191 4.129 4.320 0.000 0.000 0.220 30 A C 2.095 179.707 177.584 0.046 0.000 1.170 30 A CA 2.422 54.498 52.037 0.064 0.000 0.636 30 A CB -1.341 17.692 19.000 0.056 0.000 0.810 30 A HN 0.565 nan 8.150 nan 0.000 0.448 31 T N -2.322 112.260 114.554 0.046 0.000 2.946 31 T HA -0.112 4.239 4.350 0.000 0.000 0.271 31 T C 1.253 175.965 174.700 0.020 0.000 1.104 31 T CA 1.547 63.661 62.100 0.023 0.000 1.114 31 T CB -0.435 68.440 68.868 0.011 0.000 0.867 31 T HN 0.419 nan 8.240 nan 0.000 0.513 32 N N 0.796 119.517 118.700 0.035 0.000 2.280 32 N HA 0.074 4.815 4.740 0.000 0.000 0.192 32 N C 1.151 176.661 175.510 0.001 0.000 1.109 32 N CA 0.035 53.094 53.050 0.015 0.000 0.855 32 N CB -0.117 38.389 38.487 0.032 0.000 0.974 32 N HN 0.590 nan 8.380 nan 0.000 0.482 33 Q N 1.151 120.957 119.800 0.009 0.000 2.437 33 Q HA -0.043 4.297 4.340 0.000 0.000 0.177 33 Q C -0.314 175.681 176.000 -0.007 0.000 0.839 33 Q CA 0.663 56.471 55.803 0.008 0.000 1.094 33 Q CB -0.809 27.942 28.738 0.021 0.000 1.116 33 Q HN 0.287 nan 8.270 nan 0.000 0.542 34 N N -0.449 118.213 118.700 -0.064 0.000 3.348 34 N HA 0.093 4.833 4.740 0.000 0.000 0.160 34 N C -1.440 174.029 175.510 -0.069 0.000 1.096 34 N CA -0.137 52.884 53.050 -0.048 0.000 2.544 34 N CB 0.326 38.798 38.487 -0.025 0.000 1.374 34 N HN 0.073 nan 8.380 nan 0.000 0.748 35 I N 0.561 121.062 120.570 -0.115 0.000 2.569 35 I HA 0.421 4.591 4.170 0.000 0.000 0.296 35 I C -0.554 175.502 176.117 -0.101 0.000 1.028 35 I CA -0.806 60.415 61.300 -0.132 0.000 1.082 35 I CB 1.876 39.724 38.000 -0.254 0.000 1.264 35 I HN 0.066 nan 8.210 nan 0.000 0.429 36 N N 3.089 121.746 118.700 -0.070 0.000 2.384 36 N HA 0.646 5.386 4.740 0.000 0.000 0.301 36 N C -1.134 174.337 175.510 -0.065 0.000 1.133 36 N CA -0.406 52.615 53.050 -0.048 0.000 0.853 36 N CB 2.312 40.794 38.487 -0.008 0.000 1.241 36 N HN 0.716 nan 8.380 nan 0.000 0.502 37 S N -0.210 115.457 115.700 -0.055 0.000 2.607 37 S HA 0.810 5.281 4.470 0.000 0.000 0.273 37 S C -1.236 173.335 174.600 -0.048 0.000 1.148 37 S CA -0.823 57.341 58.200 -0.059 0.000 0.833 37 S CB 1.720 64.883 63.200 -0.062 0.000 1.130 37 S HN 0.477 nan 8.310 nan 0.000 0.470 38 L N -1.848 119.350 121.223 -0.041 0.000 2.582 38 L HA 1.072 5.412 4.340 0.000 0.000 0.257 38 L C -0.996 175.858 176.870 -0.027 0.000 0.974 38 L CA -0.914 53.905 54.840 -0.036 0.000 0.851 38 L CB 1.256 43.312 42.059 -0.005 0.000 1.424 38 L HN 1.297 nan 8.230 nan 0.000 0.412 39 A N 1.396 124.195 122.820 -0.036 0.000 2.449 39 A HA 0.967 5.287 4.320 0.000 0.000 0.302 39 A C -0.782 176.791 177.584 -0.017 0.000 1.048 39 A CA -0.118 51.907 52.037 -0.020 0.000 0.708 39 A CB 1.866 20.849 19.000 -0.029 0.000 1.274 39 A HN 1.960 nan 8.150 nan 0.000 0.410 40 V N -0.736 119.171 119.914 -0.012 0.000 3.102 40 V HA 0.792 4.913 4.120 0.000 0.000 0.312 40 V C -0.576 175.488 176.094 -0.051 0.000 1.135 40 V CA -1.224 61.047 62.300 -0.048 0.000 1.022 40 V CB 1.854 33.622 31.823 -0.091 0.000 1.056 40 V HN 0.899 nan 8.190 nan 0.000 0.436 41 R N 1.097 121.551 120.500 -0.077 0.000 2.445 41 R HA 0.699 5.039 4.340 0.000 0.000 0.308 41 R C 0.460 176.713 176.300 -0.078 0.000 0.961 41 R CA -0.044 56.026 56.100 -0.050 0.000 0.862 41 R CB 2.017 32.300 30.300 -0.028 0.000 1.144 41 R HN 1.124 nan 8.270 nan 0.000 0.447 42 G N 0.958 109.738 108.800 -0.034 0.000 2.531 42 G HA2 0.025 3.985 3.960 0.000 0.000 0.253 42 G HA3 0.025 3.985 3.960 0.000 0.000 0.253 42 G C 0.330 175.224 174.900 -0.009 0.000 1.439 42 G CA -0.320 44.763 45.100 -0.028 0.000 1.056 42 G HN 0.512 nan 8.290 nan 0.000 0.555 43 K N -0.850 119.557 120.400 0.012 0.000 2.186 43 K HA 0.003 4.324 4.320 0.000 0.000 0.202 43 K C 0.282 176.904 176.600 0.036 0.000 1.052 43 K CA 1.494 57.792 56.287 0.019 0.000 0.965 43 K CB 0.239 32.753 32.500 0.023 0.000 0.746 43 K HN 0.538 nan 8.250 nan 0.000 0.457 44 D N -0.691 119.743 120.400 0.057 0.000 2.996 44 D HA 0.072 4.712 4.640 0.000 0.000 0.343 44 D C -0.520 175.833 176.300 0.089 0.000 1.574 44 D CA -0.605 53.436 54.000 0.069 0.000 0.773 44 D CB -0.943 39.902 40.800 0.075 0.000 1.241 44 D HN 0.196 nan 8.370 nan 0.000 0.469 45 C N -1.730 117.618 119.300 0.080 0.000 3.321 45 C HA 0.947 5.407 4.460 0.000 0.000 0.329 45 C C -0.843 174.175 174.990 0.047 0.000 1.394 45 C CA -0.481 58.583 59.018 0.077 0.000 1.291 45 C CB 1.575 29.397 27.740 0.136 0.000 1.606 45 C HN 0.148 nan 8.230 nan 0.000 0.463 46 T N 1.254 115.824 114.554 0.026 0.000 2.921 46 T HA 0.690 5.040 4.350 0.000 0.000 0.297 46 T C -0.829 173.874 174.700 0.005 0.000 1.013 46 T CA -0.362 61.753 62.100 0.025 0.000 0.990 46 T CB 1.624 70.522 68.868 0.050 0.000 1.023 46 T HN 0.877 nan 8.240 nan 0.000 0.447 47 V N 3.071 122.991 119.914 0.010 0.000 2.680 47 V HA 0.803 4.923 4.120 0.000 0.000 0.309 47 V C -0.398 175.705 176.094 0.015 0.000 1.052 47 V CA -0.929 61.372 62.300 0.001 0.000 0.908 47 V CB 1.958 33.802 31.823 0.035 0.000 1.001 47 V HN 0.829 nan 8.190 nan 0.000 0.431 48 V N 2.226 122.148 119.914 0.013 0.000 2.525 48 V HA 0.753 4.873 4.120 0.000 0.000 0.299 48 V C -0.962 175.127 176.094 -0.008 0.000 1.034 48 V CA -0.608 61.700 62.300 0.013 0.000 0.863 48 V CB 1.480 33.326 31.823 0.037 0.000 0.999 48 V HN 0.593 nan 8.190 nan 0.000 0.423 49 I N 3.768 124.326 120.570 -0.021 0.000 2.493 49 I HA 0.825 4.995 4.170 0.000 0.000 0.298 49 I C 0.229 176.300 176.117 -0.077 0.000 0.998 49 I CA 0.231 61.499 61.300 -0.054 0.000 1.137 49 I CB 2.057 40.025 38.000 -0.054 0.000 1.310 49 I HN 0.934 nan 8.210 nan 0.000 0.445 50 S N 4.456 120.090 115.700 -0.110 0.000 2.543 50 S HA 0.450 4.920 4.470 0.000 0.000 0.271 50 S C -1.193 173.310 174.600 -0.161 0.000 1.148 50 S CA -0.756 57.376 58.200 -0.113 0.000 0.914 50 S CB 1.004 64.165 63.200 -0.065 0.000 1.096 50 S HN 0.546 nan 8.310 nan 0.000 0.471 51 Q N 2.475 122.174 119.800 -0.167 0.000 2.337 51 Q HA 0.212 4.552 4.340 0.000 0.000 0.270 51 Q C -0.433 175.504 176.000 -0.105 0.000 1.002 51 Q CA 0.325 56.027 55.803 -0.168 0.000 0.888 51 Q CB 0.649 29.331 28.738 -0.093 0.000 1.222 51 Q HN 0.438 nan 8.270 nan 0.000 0.400 52 K N 3.061 123.415 120.400 -0.077 0.000 2.394 52 K HA 0.277 4.597 4.320 0.000 0.000 0.260 52 K C -1.218 175.385 176.600 0.005 0.000 0.967 52 K CA -0.466 55.809 56.287 -0.020 0.000 0.855 52 K CB 0.685 33.176 32.500 -0.015 0.000 1.101 52 K HN 0.357 nan 8.250 nan 0.000 0.433 53 K N 3.337 123.748 120.400 0.017 0.000 2.413 53 K HA 0.321 4.641 4.320 0.000 0.000 0.257 53 K C -1.084 175.540 176.600 0.041 0.000 0.946 53 K CA -0.909 55.394 56.287 0.027 0.000 0.823 53 K CB 2.281 34.790 32.500 0.015 0.000 1.109 53 K HN 0.221 nan 8.250 nan 0.000 0.427 54 V N 5.203 125.138 119.914 0.036 0.000 2.266 54 V HA 0.117 4.237 4.120 0.000 0.000 0.271 54 V C -0.981 175.130 176.094 0.028 0.000 1.032 54 V CA -1.110 61.211 62.300 0.035 0.000 0.806 54 V CB 0.544 32.384 31.823 0.028 0.000 1.052 54 V HN 0.799 nan 8.190 nan 0.000 0.449 55 P HA -0.059 nan 4.420 nan 0.000 0.212 55 P C 0.428 177.739 177.300 0.019 0.000 1.180 55 P CA 0.629 63.743 63.100 0.023 0.000 0.902 55 P CB 0.278 31.992 31.700 0.023 0.000 0.778 56 D N 0.379 120.790 120.400 0.019 0.000 2.455 56 D HA -0.022 4.618 4.640 0.000 0.000 0.241 56 D C 1.080 177.388 176.300 0.013 0.000 1.138 56 D CA 0.247 54.256 54.000 0.015 0.000 0.877 56 D CB 0.975 41.783 40.800 0.015 0.000 1.187 56 D HN 0.074 nan 8.370 nan 0.000 0.451 57 K N 2.925 123.332 120.400 0.011 0.000 2.296 57 K HA 0.024 4.344 4.320 0.000 0.000 0.200 57 K C 1.642 178.247 176.600 0.008 0.000 1.048 57 K CA 0.367 56.660 56.287 0.010 0.000 0.966 57 K CB 0.312 32.817 32.500 0.008 0.000 0.754 57 K HN 0.444 nan 8.250 nan 0.000 0.466 58 L N 1.321 122.549 121.223 0.008 0.000 2.610 58 L HA 0.060 4.400 4.340 0.000 0.000 0.232 58 L C 0.769 177.643 176.870 0.006 0.000 1.149 58 L CA 0.064 54.908 54.840 0.006 0.000 0.872 58 L CB -0.181 41.881 42.059 0.006 0.000 0.992 58 L HN 0.099 nan 8.230 nan 0.000 0.447 59 L N -0.083 121.145 121.223 0.007 0.000 2.439 59 L HA 0.144 4.484 4.340 0.000 0.000 0.261 59 L C 0.232 177.105 176.870 0.004 0.000 1.153 59 L CA -0.311 54.533 54.840 0.006 0.000 0.808 59 L CB 0.724 42.789 42.059 0.010 0.000 1.126 59 L HN -0.090 nan 8.230 nan 0.000 0.460 60 D N 2.526 122.926 120.400 0.001 0.000 2.479 60 D HA 0.203 4.844 4.640 0.000 0.000 0.218 60 D C -1.745 174.553 176.300 -0.004 0.000 1.131 60 D CA -2.177 51.822 54.000 -0.002 0.000 0.916 60 D CB 1.306 42.103 40.800 -0.005 0.000 1.022 60 D HN 0.112 nan 8.370 nan 0.000 0.515 61 P HA -0.215 nan 4.420 nan 0.000 0.219 61 P C 1.223 178.519 177.300 -0.008 0.000 1.151 61 P CA 1.720 64.820 63.100 0.001 0.000 0.850 61 P CB 0.049 31.752 31.700 0.005 0.000 0.784 62 T N -5.319 109.229 114.554 -0.011 0.000 3.035 62 T HA -0.075 4.275 4.350 0.000 0.000 0.268 62 T C 1.402 176.083 174.700 -0.032 0.000 1.109 62 T CA 1.529 63.618 62.100 -0.018 0.000 1.119 62 T CB -1.247 67.613 68.868 -0.013 0.000 0.900 62 T HN 0.232 nan 8.240 nan 0.000 0.503 63 T N -0.826 113.709 114.554 -0.033 0.000 3.134 63 T HA 0.405 4.755 4.350 0.000 0.000 0.260 63 T C 0.228 174.885 174.700 -0.072 0.000 1.027 63 T CA -0.500 61.570 62.100 -0.050 0.000 0.913 63 T CB -0.137 68.709 68.868 -0.036 0.000 1.046 63 T HN 0.174 nan 8.240 nan 0.000 0.553 64 V N 2.287 122.167 119.914 -0.056 0.000 2.288 64 V HA 0.647 4.767 4.120 0.000 0.000 0.266 64 V C -0.052 176.000 176.094 -0.069 0.000 1.048 64 V CA -0.405 61.863 62.300 -0.053 0.000 0.842 64 V CB 0.330 32.161 31.823 0.014 0.000 1.064 64 V HN 0.521 nan 8.190 nan 0.000 0.472 65 S N 3.362 118.939 115.700 -0.204 0.000 2.564 65 S HA 0.697 5.167 4.470 0.000 0.000 0.274 65 S C -0.733 173.583 174.600 -0.473 0.000 1.124 65 S CA -0.336 57.726 58.200 -0.229 0.000 0.869 65 S CB 1.603 64.636 63.200 -0.278 0.000 1.105 65 S HN 0.506 nan 8.310 nan 0.000 0.472 66 Y N 1.738 121.875 120.300 -0.272 0.000 2.626 66 Y HA 0.522 5.072 4.550 0.000 0.000 0.248 66 Y C 0.041 175.787 175.900 -0.257 0.000 1.147 66 Y CA -0.222 57.749 58.100 -0.215 0.000 1.219 66 Y CB 0.584 39.014 38.460 -0.051 0.000 1.279 66 Y HN 0.438 nan 8.280 nan 0.000 0.541 67 I N 0.410 120.803 120.570 -0.294 0.000 2.437 67 I HA 0.351 4.521 4.170 0.000 0.000 0.298 67 I C -1.039 174.829 176.117 -0.414 0.000 0.984 67 I CA -0.541 60.670 61.300 -0.149 0.000 1.214 67 I CB 1.340 39.337 38.000 -0.005 0.000 1.365 67 I HN -0.151 nan 8.210 nan 0.000 0.469 68 F N 3.359 123.326 119.950 0.028 0.000 2.588 68 F HA 0.372 4.900 4.527 0.000 0.000 0.310 68 F C -0.448 175.374 175.800 0.037 0.000 1.082 68 F CA -0.679 57.336 58.000 0.025 0.000 0.929 68 F CB 1.561 40.547 39.000 -0.024 0.000 1.254 68 F HN 0.219 nan 8.300 nan 0.000 0.455 69 C N 4.503 123.980 119.300 0.294 0.000 2.168 69 C HA 0.315 4.775 4.460 0.000 0.000 0.333 69 C C 1.836 176.913 174.990 0.145 0.000 1.106 69 C CA -0.595 58.567 59.018 0.241 0.000 1.574 69 C CB -1.247 26.664 27.740 0.285 0.000 2.055 69 C HN 0.632 nan 8.230 nan 0.000 0.473 70 I N 2.287 122.891 120.570 0.058 0.000 2.202 70 I HA -0.029 4.141 4.170 0.000 0.000 0.242 70 I C 1.503 177.646 176.117 0.042 0.000 1.091 70 I CA 1.481 62.810 61.300 0.047 0.000 1.368 70 I CB -0.863 37.164 38.000 0.045 0.000 1.058 70 I HN 0.730 nan 8.210 nan 0.000 0.410 71 S N -0.951 114.774 115.700 0.042 0.000 2.656 71 S HA 0.414 4.884 4.470 0.000 0.000 0.273 71 S C 0.542 175.199 174.600 0.095 0.000 1.168 71 S CA -0.756 57.477 58.200 0.055 0.000 0.817 71 S CB 2.267 65.480 63.200 0.022 0.000 1.146 71 S HN 0.037 nan 8.310 nan 0.000 0.475 72 R N 0.757 121.315 120.500 0.096 0.000 2.154 72 R HA -0.102 4.238 4.340 0.000 0.000 0.248 72 R C 1.832 178.220 176.300 0.146 0.000 1.155 72 R CA 2.974 59.146 56.100 0.120 0.000 0.979 72 R CB -1.146 29.211 30.300 0.095 0.000 0.869 72 R HN 0.914 nan 8.270 nan 0.000 0.452 73 T N -3.325 111.296 114.554 0.111 0.000 2.971 73 T HA 0.348 4.698 4.350 0.000 0.000 0.252 73 T C 0.542 175.283 174.700 0.069 0.000 1.022 73 T CA -0.449 61.718 62.100 0.112 0.000 0.980 73 T CB 0.273 69.188 68.868 0.079 0.000 1.044 73 T HN -0.051 nan 8.240 nan 0.000 0.501 74 I N 2.389 122.957 120.570 -0.003 0.000 2.392 74 I HA 0.663 4.834 4.170 0.000 0.000 0.295 74 I C 0.663 176.565 176.117 -0.358 0.000 0.985 74 I CA -1.022 60.214 61.300 -0.107 0.000 1.221 74 I CB 0.907 38.869 38.000 -0.063 0.000 1.366 74 I HN 0.296 nan 8.210 nan 0.000 0.467 75 G N 6.055 114.412 108.800 -0.739 0.000 2.495 75 G HA2 0.707 4.667 3.960 0.000 0.000 0.318 75 G HA3 0.707 4.667 3.960 0.000 0.000 0.318 75 G C -1.117 173.434 174.900 -0.581 0.000 1.257 75 G CA -0.594 43.599 45.100 -1.512 0.000 0.962 75 G HN 0.530 nan 8.290 nan 0.000 0.483 76 M N 3.018 122.413 119.600 -0.343 0.000 2.267 76 M HA 0.572 5.052 4.480 0.000 0.000 0.289 76 M C -1.726 174.539 176.300 -0.058 0.000 1.043 76 M CA -0.879 54.272 55.300 -0.248 0.000 0.928 76 M CB 2.204 34.633 32.600 -0.285 0.000 1.613 76 M HN 0.470 nan 8.290 nan 0.000 0.450 77 V N 5.977 125.825 119.914 -0.110 0.000 2.581 77 V HA 0.771 4.891 4.120 0.000 0.000 0.303 77 V C -1.298 174.797 176.094 0.001 0.000 1.041 77 V CA -0.332 61.979 62.300 0.018 0.000 0.907 77 V CB 2.114 33.934 31.823 -0.006 0.000 0.994 77 V HN 0.731 nan 8.190 nan 0.000 0.442 78 V N 5.437 125.440 119.914 0.148 0.000 2.628 78 V HA 0.537 4.657 4.120 0.000 0.000 0.306 78 V C -0.439 175.725 176.094 0.116 0.000 1.045 78 V CA -0.768 61.611 62.300 0.131 0.000 0.905 78 V CB 2.026 33.998 31.823 0.248 0.000 0.997 78 V HN 0.960 nan 8.190 nan 0.000 0.436 79 N N 2.623 121.342 118.700 0.032 0.000 2.564 79 N HA 0.744 5.485 4.740 0.000 0.000 0.248 79 N C -0.005 175.510 175.510 0.007 0.000 0.986 79 N CA 0.228 53.266 53.050 -0.021 0.000 0.921 79 N CB 1.652 40.118 38.487 -0.035 0.000 1.136 79 N HN 1.168 nan 8.380 nan 0.000 0.509 80 G N 1.806 110.623 108.800 0.030 0.000 2.356 80 G HA2 0.076 4.036 3.960 0.000 0.000 0.300 80 G HA3 0.076 4.036 3.960 0.000 0.000 0.300 80 G C -3.207 171.789 174.900 0.160 0.000 1.331 80 G CA -1.001 44.136 45.100 0.062 0.000 0.905 80 G HN 0.155 nan 8.290 nan 0.000 0.587 81 P HA 0.166 nan 4.420 nan 0.000 0.264 81 P C 1.104 178.513 177.300 0.181 0.000 1.183 81 P CA -0.260 62.929 63.100 0.149 0.000 0.763 81 P CB 0.721 32.467 31.700 0.076 0.000 0.807 82 I N 7.289 127.969 120.570 0.183 0.000 2.264 82 I HA -0.140 4.030 4.170 0.000 0.000 0.248 82 I C -0.782 175.354 176.117 0.032 0.000 1.111 82 I CA 1.686 63.020 61.300 0.056 0.000 1.382 82 I CB -1.131 36.824 38.000 -0.075 0.000 1.060 82 I HN 0.457 nan 8.210 nan 0.000 0.418 83 P HA -0.155 nan 4.420 nan 0.000 0.216 83 P C 0.945 178.238 177.300 -0.012 0.000 1.153 83 P CA 1.698 64.799 63.100 0.002 0.000 0.848 83 P CB -0.105 31.596 31.700 0.000 0.000 0.787 84 D N -0.151 120.248 120.400 -0.001 0.000 2.183 84 D HA -0.019 4.621 4.640 0.000 0.000 0.203 84 D C 2.184 178.465 176.300 -0.033 0.000 0.969 84 D CA 1.240 55.228 54.000 -0.021 0.000 0.842 84 D CB -0.702 40.091 40.800 -0.011 0.000 0.957 84 D HN 0.099 nan 8.370 nan 0.000 0.484 85 A N 0.622 123.442 122.820 0.000 0.000 1.898 85 A HA -0.144 4.176 4.320 0.000 0.000 0.216 85 A C 2.128 179.578 177.584 -0.223 0.000 1.181 85 A CA 1.065 53.083 52.037 -0.032 0.000 0.620 85 A CB -0.306 18.785 19.000 0.152 0.000 0.819 85 A HN 0.096 nan 8.150 nan 0.000 0.442 86 R N -0.645 119.776 120.500 -0.132 0.000 2.115 86 R HA -0.113 4.227 4.340 0.000 0.000 0.230 86 R C 2.166 178.354 176.300 -0.185 0.000 1.111 86 R CA 1.389 57.376 56.100 -0.189 0.000 0.976 86 R CB -0.431 29.855 30.300 -0.025 0.000 0.870 86 R HN 0.804 nan 8.270 nan 0.000 0.445 87 N N 0.687 119.314 118.700 -0.121 0.000 2.084 87 N HA -0.175 4.565 4.740 0.000 0.000 0.190 87 N C 1.776 177.222 175.510 -0.107 0.000 1.030 87 N CA 1.335 54.328 53.050 -0.095 0.000 0.849 87 N CB -0.036 38.406 38.487 -0.076 0.000 1.012 87 N HN 0.188 nan 8.380 nan 0.000 0.423 88 A N 0.361 123.105 122.820 -0.126 0.000 1.930 88 A HA 0.055 4.375 4.320 0.000 0.000 0.217 88 A C 2.332 179.819 177.584 -0.162 0.000 1.175 88 A CA 1.606 53.581 52.037 -0.103 0.000 0.627 88 A CB -1.070 17.877 19.000 -0.089 0.000 0.815 88 A HN 0.523 nan 8.150 nan 0.000 0.443 89 A N -0.298 122.310 122.820 -0.354 0.000 1.855 89 A HA -0.010 4.310 4.320 0.000 0.000 0.215 89 A C 2.109 179.566 177.584 -0.211 0.000 1.191 89 A CA 1.686 53.454 52.037 -0.448 0.000 0.613 89 A CB -0.766 17.601 19.000 -1.055 0.000 0.829 89 A HN 0.703 nan 8.150 nan 0.000 0.442 90 L N -0.169 120.951 121.223 -0.171 0.000 2.013 90 L HA -0.192 4.149 4.340 0.000 0.000 0.212 90 L C 2.394 179.230 176.870 -0.056 0.000 1.073 90 L CA 2.658 57.447 54.840 -0.084 0.000 0.753 90 L CB -0.753 41.267 42.059 -0.065 0.000 0.890 90 L HN 0.419 nan 8.230 nan 0.000 0.432 91 R N 0.095 120.562 120.500 -0.055 0.000 2.070 91 R HA -0.064 4.277 4.340 0.000 0.000 0.233 91 R C 2.199 178.482 176.300 -0.028 0.000 1.137 91 R CA 1.870 57.953 56.100 -0.029 0.000 0.945 91 R CB -1.130 29.164 30.300 -0.011 0.000 0.845 91 R HN 0.482 nan 8.270 nan 0.000 0.430 92 A N 0.666 123.470 122.820 -0.027 0.000 1.940 92 A HA -0.196 4.124 4.320 0.000 0.000 0.219 92 A C 2.028 179.595 177.584 -0.028 0.000 1.176 92 A CA 1.893 53.918 52.037 -0.020 0.000 0.631 92 A CB -0.453 18.589 19.000 0.070 0.000 0.814 92 A HN 0.420 nan 8.150 nan 0.000 0.446 93 K N -0.437 119.950 120.400 -0.021 0.000 2.057 93 K HA -0.024 4.296 4.320 0.000 0.000 0.206 93 K C 2.373 178.969 176.600 -0.007 0.000 1.050 93 K CA 1.081 57.363 56.287 -0.008 0.000 0.935 93 K CB -0.326 32.173 32.500 -0.001 0.000 0.715 93 K HN 0.438 nan 8.250 nan 0.000 0.439 94 A N 1.815 124.628 122.820 -0.013 0.000 1.877 94 A HA -0.193 4.127 4.320 0.000 0.000 0.216 94 A C 1.985 179.569 177.584 0.000 0.000 1.186 94 A CA 1.457 53.489 52.037 -0.010 0.000 0.620 94 A CB -0.339 18.652 19.000 -0.014 0.000 0.822 94 A HN 0.174 nan 8.150 nan 0.000 0.443 95 E N -0.059 120.137 120.200 -0.007 0.000 2.085 95 E HA -0.177 4.173 4.350 0.000 0.000 0.194 95 E C 2.314 178.931 176.600 0.027 0.000 0.994 95 E CA 1.311 57.713 56.400 0.004 0.000 0.801 95 E CB -0.536 29.141 29.700 -0.038 0.000 0.743 95 E HN 0.591 nan 8.360 nan 0.000 0.453 96 A N 1.304 124.117 122.820 -0.012 0.000 1.930 96 A HA -0.000 4.320 4.320 0.000 0.000 0.217 96 A C 2.403 180.024 177.584 0.062 0.000 1.175 96 A CA 1.750 53.779 52.037 -0.013 0.000 0.627 96 A CB -0.424 18.545 19.000 -0.051 0.000 0.815 96 A HN 0.262 nan 8.150 nan 0.000 0.443 97 A N -0.294 122.555 122.820 0.048 0.000 1.898 97 A HA -0.166 4.155 4.320 0.000 0.000 0.216 97 A C 2.058 179.694 177.584 0.086 0.000 1.181 97 A CA 1.717 53.788 52.037 0.057 0.000 0.620 97 A CB -0.519 18.494 19.000 0.022 0.000 0.819 97 A HN 0.647 nan 8.150 nan 0.000 0.442 98 E N -1.291 118.954 120.200 0.075 0.000 2.072 98 E HA -0.201 4.149 4.350 0.000 0.000 0.191 98 E C 1.795 178.458 176.600 0.105 0.000 0.985 98 E CA 1.242 57.690 56.400 0.080 0.000 0.801 98 E CB -0.265 29.462 29.700 0.045 0.000 0.750 98 E HN 0.561 nan 8.360 nan 0.000 0.452 99 F N 1.797 121.744 119.950 -0.005 0.000 2.126 99 F HA -0.211 4.316 4.527 0.000 0.000 0.299 99 F C 2.457 178.230 175.800 -0.045 0.000 1.096 99 F CA 1.926 59.940 58.000 0.023 0.000 1.255 99 F CB -0.200 38.798 39.000 -0.003 0.000 0.997 99 F HN -0.038 nan 8.300 nan 0.000 0.479 100 R N -0.332 120.309 120.500 0.235 0.000 2.073 100 R HA -0.240 4.101 4.340 0.000 0.000 0.234 100 R C 2.178 178.471 176.300 -0.012 0.000 1.134 100 R CA 2.140 58.311 56.100 0.118 0.000 0.952 100 R CB -1.706 28.675 30.300 0.137 0.000 0.850 100 R HN 0.482 nan 8.270 nan 0.000 0.433 101 Y N 1.067 121.306 120.300 -0.102 0.000 2.128 101 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 101 Y C 1.619 177.368 175.900 -0.252 0.000 1.154 101 Y CA 2.222 60.239 58.100 -0.139 0.000 1.149 101 Y CB -0.055 38.335 38.460 -0.116 0.000 0.976 101 Y HN 0.069 nan 8.280 nan 0.000 0.505 102 K N -1.513 118.588 120.400 -0.499 0.000 2.116 102 K HA -0.116 4.205 4.320 0.000 0.000 0.203 102 K C 1.214 177.213 176.600 -1.001 0.000 1.052 102 K CA 1.562 57.332 56.287 -0.862 0.000 0.952 102 K CB -0.199 31.650 32.500 -1.085 0.000 0.729 102 K HN 0.351 nan 8.250 nan 0.000 0.446 103 Y N -0.798 119.201 120.300 -0.501 0.000 2.467 103 Y HA 0.253 4.803 4.550 0.000 0.000 0.250 103 Y C 1.351 177.112 175.900 -0.231 0.000 1.155 103 Y CA -0.009 57.802 58.100 -0.481 0.000 1.249 103 Y CB 0.750 38.637 38.460 -0.955 0.000 1.146 103 Y HN 0.201 nan 8.280 nan 0.000 0.524 104 G N 0.164 108.896 108.800 -0.112 0.000 2.162 104 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 104 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 104 G C -0.162 174.858 174.900 0.198 0.000 0.976 104 G CA 0.685 45.804 45.100 0.032 0.000 0.655 104 G HN 0.556 nan 8.290 nan 0.000 0.533 105 Y N -1.586 118.793 120.300 0.131 0.000 2.655 105 Y HA 0.700 5.250 4.550 0.000 0.000 0.336 105 Y C -0.631 175.445 175.900 0.293 0.000 1.154 105 Y CA -1.837 56.369 58.100 0.177 0.000 1.055 105 Y CB 0.632 39.187 38.460 0.158 0.000 1.295 105 Y HN -0.018 nan 8.280 nan 0.000 0.465 106 D N 2.823 123.431 120.400 0.346 0.000 2.390 106 D HA 0.096 4.736 4.640 0.000 0.000 0.249 106 D C -0.242 176.078 176.300 0.034 0.000 1.144 106 D CA 0.191 54.299 54.000 0.179 0.000 0.880 106 D CB 1.241 42.123 40.800 0.136 0.000 1.182 106 D HN 0.798 nan 8.370 nan 0.000 0.451 107 M N 3.501 122.936 119.600 -0.274 0.000 2.269 107 M HA 0.111 4.591 4.480 0.000 0.000 0.350 107 M C -2.373 173.641 176.300 -0.477 0.000 1.429 107 M CA -0.661 54.076 55.300 -0.939 0.000 1.063 107 M CB 0.580 32.592 32.600 -0.980 0.000 1.841 107 M HN -0.016 nan 8.290 nan 0.000 0.455 108 P HA 0.068 nan 4.420 nan 0.000 0.275 108 P C 0.215 177.333 177.300 -0.304 0.000 1.227 108 P CA -0.489 62.474 63.100 -0.229 0.000 0.781 108 P CB 0.824 32.435 31.700 -0.149 0.000 0.906 109 C N 3.075 122.253 119.300 -0.202 0.000 2.376 109 C HA -0.215 4.245 4.460 0.000 0.000 0.275 109 C C 2.340 177.105 174.990 -0.376 0.000 1.200 109 C CA 2.177 61.079 59.018 -0.193 0.000 1.756 109 C CB -1.547 26.207 27.740 0.025 0.000 2.050 109 C HN 0.739 nan 8.230 nan 0.000 0.460 110 D N 0.355 120.413 120.400 -0.570 0.000 2.144 110 D HA -0.125 4.515 4.640 0.000 0.000 0.199 110 D C 2.097 178.054 176.300 -0.573 0.000 0.984 110 D CA 1.898 55.301 54.000 -0.995 0.000 0.834 110 D CB -0.871 39.215 40.800 -1.191 0.000 0.955 110 D HN 0.455 nan 8.370 nan 0.000 0.465 111 V N 1.002 120.642 119.914 -0.456 0.000 2.307 111 V HA -0.203 3.917 4.120 0.000 0.000 0.245 111 V C 2.663 178.468 176.094 -0.482 0.000 1.045 111 V CA 1.360 63.413 62.300 -0.412 0.000 1.024 111 V CB -0.700 30.891 31.823 -0.387 0.000 0.651 111 V HN 0.159 nan 8.190 nan 0.000 0.449 112 L N 1.106 121.999 121.223 -0.550 0.000 2.083 112 L HA -0.070 4.270 4.340 0.000 0.000 0.209 112 L C 2.381 178.811 176.870 -0.734 0.000 1.083 112 L CA 2.288 56.767 54.840 -0.602 0.000 0.752 112 L CB -0.974 40.693 42.059 -0.654 0.000 0.899 112 L HN 0.202 nan 8.230 nan 0.000 0.433 113 A N -0.221 122.140 122.820 -0.766 0.000 1.858 113 A HA -0.271 4.049 4.320 0.000 0.000 0.216 113 A C 2.471 179.653 177.584 -0.671 0.000 1.190 113 A CA 2.029 53.698 52.037 -0.613 0.000 0.617 113 A CB -0.717 18.173 19.000 -0.183 0.000 0.827 113 A HN 0.528 nan 8.150 nan 0.000 0.443 114 K N -0.666 119.182 120.400 -0.920 0.000 2.032 114 K HA -0.269 4.051 4.320 0.000 0.000 0.209 114 K C 2.299 178.567 176.600 -0.554 0.000 1.048 114 K CA 1.895 57.536 56.287 -1.077 0.000 0.927 114 K CB -0.191 31.863 32.500 -0.743 0.000 0.712 114 K HN 0.273 nan 8.250 nan 0.000 0.441 115 R N 0.592 120.844 120.500 -0.414 0.000 2.096 115 R HA -0.104 4.236 4.340 0.000 0.000 0.240 115 R C 2.117 178.277 176.300 -0.234 0.000 1.139 115 R CA 1.988 57.926 56.100 -0.270 0.000 0.952 115 R CB -0.367 29.796 30.300 -0.229 0.000 0.854 115 R HN 0.274 nan 8.270 nan 0.000 0.436 116 M N -0.313 119.135 119.600 -0.253 0.000 2.254 116 M HA 0.094 4.574 4.480 0.000 0.000 0.265 116 M C 2.209 178.433 176.300 -0.126 0.000 1.066 116 M CA 1.541 56.758 55.300 -0.138 0.000 1.123 116 M CB -1.108 31.468 32.600 -0.040 0.000 1.388 116 M HN 0.329 nan 8.290 nan 0.000 0.425 117 A N 0.932 123.644 122.820 -0.181 0.000 1.902 117 A HA -0.178 4.143 4.320 0.000 0.000 0.217 117 A C 2.028 179.529 177.584 -0.137 0.000 1.181 117 A CA 1.951 53.918 52.037 -0.117 0.000 0.623 117 A CB -1.096 17.811 19.000 -0.154 0.000 0.818 117 A HN 0.611 nan 8.150 nan 0.000 0.443 118 N N -0.587 118.004 118.700 -0.181 0.000 2.120 118 N HA -0.129 4.612 4.740 0.000 0.000 0.188 118 N C 1.498 176.876 175.510 -0.219 0.000 1.024 118 N CA 1.068 54.021 53.050 -0.161 0.000 0.852 118 N CB -0.180 38.220 38.487 -0.145 0.000 1.003 118 N HN 0.263 nan 8.380 nan 0.000 0.424 119 L N 0.884 121.962 121.223 -0.241 0.000 2.083 119 L HA -0.096 4.244 4.340 0.000 0.000 0.209 119 L C 2.259 178.665 176.870 -0.773 0.000 1.083 119 L CA 1.527 56.151 54.840 -0.362 0.000 0.752 119 L CB -0.754 41.192 42.059 -0.187 0.000 0.899 119 L HN 0.042 nan 8.230 nan 0.000 0.433 120 S N -1.366 114.038 115.700 -0.493 0.000 2.387 120 S HA -0.180 4.291 4.470 0.000 0.000 0.226 120 S C 1.841 176.216 174.600 -0.376 0.000 1.026 120 S CA 0.668 58.589 58.200 -0.465 0.000 0.972 120 S CB -0.191 62.939 63.200 -0.116 0.000 0.814 120 S HN 0.470 nan 8.310 nan 0.000 0.477 121 Q N 1.165 120.820 119.800 -0.241 0.000 2.181 121 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 121 Q C 1.933 177.825 176.000 -0.180 0.000 0.980 121 Q CA 1.355 57.076 55.803 -0.137 0.000 0.862 121 Q CB -0.401 28.290 28.738 -0.080 0.000 0.905 121 Q HN 0.569 nan 8.270 nan 0.000 0.429 122 I N 0.105 120.488 120.570 -0.311 0.000 2.226 122 I HA -0.287 3.883 4.170 0.000 0.000 0.245 122 I C 1.710 177.748 176.117 -0.132 0.000 1.100 122 I CA 0.993 62.153 61.300 -0.234 0.000 1.374 122 I CB -0.445 37.402 38.000 -0.255 0.000 1.057 122 I HN 0.144 nan 8.210 nan 0.000 0.413 123 Y N 0.151 120.402 120.300 -0.081 0.000 2.497 123 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 123 Y C 2.729 178.577 175.900 -0.086 0.000 1.137 123 Y CA 0.614 58.646 58.100 -0.114 0.000 1.285 123 Y CB -1.828 36.565 38.460 -0.110 0.000 0.991 123 Y HN 0.099 nan 8.280 nan 0.000 0.556 124 T N -0.803 113.761 114.554 0.017 0.000 2.985 124 T HA -0.129 4.221 4.350 0.000 0.000 0.266 124 T C 1.855 176.518 174.700 -0.063 0.000 1.076 124 T CA 1.290 63.379 62.100 -0.018 0.000 1.135 124 T CB 0.072 68.926 68.868 -0.024 0.000 0.890 124 T HN 0.416 nan 8.240 nan 0.000 0.480 125 Q N -0.332 119.438 119.800 -0.050 0.000 2.402 125 Q HA 0.186 4.527 4.340 0.000 0.000 0.231 125 Q C 0.368 176.359 176.000 -0.015 0.000 0.888 125 Q CA 0.031 55.801 55.803 -0.055 0.000 0.938 125 Q CB 0.593 29.311 28.738 -0.034 0.000 1.086 125 Q HN 0.214 nan 8.270 nan 0.000 0.543 126 R N -0.079 120.432 120.500 0.019 0.000 2.297 126 R HA 0.365 4.705 4.340 0.000 0.000 0.308 126 R C 0.396 176.728 176.300 0.054 0.000 1.029 126 R CA 0.300 56.445 56.100 0.074 0.000 0.929 126 R CB 1.382 31.758 30.300 0.127 0.000 1.046 126 R HN 0.170 nan 8.270 nan 0.000 0.461 127 A N 3.376 126.257 122.820 0.102 0.000 1.969 127 A HA -0.204 4.116 4.320 0.000 0.000 0.218 127 A C 1.729 179.375 177.584 0.105 0.000 1.169 127 A CA 1.150 53.238 52.037 0.085 0.000 0.635 127 A CB -0.507 18.543 19.000 0.084 0.000 0.810 127 A HN 0.905 nan 8.150 nan 0.000 0.445 128 Y N -2.494 117.811 120.300 0.008 0.000 2.516 128 Y HA 0.356 4.906 4.550 0.000 0.000 0.291 128 Y C 0.637 176.527 175.900 -0.016 0.000 1.131 128 Y CA -0.220 57.877 58.100 -0.005 0.000 1.281 128 Y CB -0.055 38.401 38.460 -0.007 0.000 1.013 128 Y HN 0.051 nan 8.280 nan 0.000 0.554 129 M N 3.539 122.776 119.600 -0.605 0.000 2.157 129 M HA 0.284 4.764 4.480 0.000 0.000 0.354 129 M C -0.130 176.017 176.300 -0.256 0.000 1.170 129 M CA -0.590 54.378 55.300 -0.552 0.000 1.060 129 M CB 1.389 33.672 32.600 -0.529 0.000 1.615 129 M HN 0.391 nan 8.290 nan 0.000 0.460 130 R N 3.337 123.684 120.500 -0.255 0.000 2.500 130 R HA 0.713 5.053 4.340 0.000 0.000 0.277 130 R C -2.762 173.456 176.300 -0.136 0.000 1.026 130 R CA -1.358 54.662 56.100 -0.133 0.000 1.058 130 R CB 0.027 30.267 30.300 -0.100 0.000 1.078 130 R HN 0.253 nan 8.270 nan 0.000 0.509 131 P HA 0.086 nan 4.420 nan 0.000 0.274 131 P C -0.806 176.494 177.300 0.001 0.000 1.246 131 P CA -0.422 62.729 63.100 0.086 0.000 0.795 131 P CB 0.543 32.293 31.700 0.083 0.000 1.006 132 L N 0.811 122.057 121.223 0.040 0.000 2.292 132 L HA 0.399 4.739 4.340 0.000 0.000 0.284 132 L C 1.433 178.288 176.870 -0.024 0.000 1.065 132 L CA -0.304 54.528 54.840 -0.013 0.000 0.806 132 L CB 0.707 42.772 42.059 0.010 0.000 1.175 132 L HN 0.497 nan 8.230 nan 0.000 0.431 133 G N 3.604 112.391 108.800 -0.023 0.000 3.401 133 G HA2 0.400 4.360 3.960 0.000 0.000 0.251 133 G HA3 0.400 4.360 3.960 0.000 0.000 0.251 133 G C -0.184 174.694 174.900 -0.037 0.000 0.960 133 G CA -0.004 45.079 45.100 -0.028 0.000 1.900 133 G HN 0.406 nan 8.290 nan 0.000 0.645 134 V N -1.940 117.934 119.914 -0.068 0.000 3.159 134 V HA 0.742 4.862 4.120 0.000 0.000 0.308 134 V C -0.781 175.259 176.094 -0.090 0.000 1.190 134 V CA -1.613 60.657 62.300 -0.051 0.000 1.037 134 V CB 2.112 33.927 31.823 -0.013 0.000 1.060 134 V HN 0.082 nan 8.190 nan 0.000 0.437 135 I N 2.548 123.081 120.570 -0.061 0.000 2.436 135 I HA 0.531 4.701 4.170 0.000 0.000 0.289 135 I C -0.874 175.208 176.117 -0.058 0.000 1.010 135 I CA -0.592 60.678 61.300 -0.050 0.000 1.098 135 I CB 1.910 39.897 38.000 -0.021 0.000 1.266 135 I HN 0.487 nan 8.210 nan 0.000 0.434 136 L N 5.750 126.931 121.223 -0.071 0.000 2.296 136 L HA 0.543 4.883 4.340 0.000 0.000 0.286 136 L C -0.390 176.306 176.870 -0.289 0.000 1.023 136 L CA -0.480 54.209 54.840 -0.252 0.000 0.812 136 L CB 1.593 43.453 42.059 -0.331 0.000 1.223 136 L HN 0.499 nan 8.230 nan 0.000 0.421 137 T N 2.812 117.147 114.554 -0.365 0.000 2.770 137 T HA 0.569 4.919 4.350 0.000 0.000 0.283 137 T C -0.528 173.955 174.700 -0.361 0.000 0.988 137 T CA -0.253 61.718 62.100 -0.215 0.000 0.957 137 T CB 0.488 69.283 68.868 -0.122 0.000 0.930 137 T HN 0.108 nan 8.240 nan 0.000 0.443 138 F N 2.676 122.660 119.950 0.055 0.000 2.443 138 F HA 0.682 5.210 4.527 0.000 0.000 0.335 138 F C 0.392 176.211 175.800 0.031 0.000 1.104 138 F CA -0.888 57.119 58.000 0.011 0.000 1.013 138 F CB 1.628 40.646 39.000 0.031 0.000 1.136 138 F HN 0.356 nan 8.300 nan 0.000 0.470 139 V N -0.153 119.827 119.914 0.111 0.000 3.114 139 V HA 0.983 5.104 4.120 0.000 0.000 0.308 139 V C -0.699 175.417 176.094 0.036 0.000 1.168 139 V CA -0.654 61.693 62.300 0.079 0.000 1.015 139 V CB 1.484 33.333 31.823 0.043 0.000 1.050 139 V HN 1.029 nan 8.190 nan 0.000 0.433 140 S N 0.914 116.666 115.700 0.087 0.000 2.653 140 S HA 0.531 5.001 4.470 0.000 0.000 0.264 140 S C -1.451 173.205 174.600 0.093 0.000 1.070 140 S CA -0.196 58.056 58.200 0.088 0.000 0.885 140 S CB 1.131 64.367 63.200 0.060 0.000 1.157 140 S HN 1.817 nan 8.310 nan 0.000 0.479 141 V N 1.993 121.959 119.914 0.087 0.000 2.250 141 V HA 0.409 4.529 4.120 0.000 0.000 0.268 141 V C -0.082 176.055 176.094 0.072 0.000 1.043 141 V CA -0.311 62.036 62.300 0.079 0.000 0.814 141 V CB -0.049 31.820 31.823 0.077 0.000 1.072 141 V HN 0.930 nan 8.190 nan 0.000 0.451 142 D N 2.720 123.163 120.400 0.071 0.000 2.488 142 D HA -0.042 4.598 4.640 0.000 0.000 0.238 142 D C 1.412 177.741 176.300 0.048 0.000 1.138 142 D CA 0.117 54.150 54.000 0.055 0.000 0.873 142 D CB 0.916 41.749 40.800 0.056 0.000 1.183 142 D HN 0.779 nan 8.370 nan 0.000 0.458 143 E N 4.007 124.232 120.200 0.043 0.000 2.428 143 E HA -0.099 4.252 4.350 0.000 0.000 0.199 143 E C 1.421 178.031 176.600 0.018 0.000 1.172 143 E CA -0.008 56.412 56.400 0.034 0.000 0.941 143 E CB -0.481 29.240 29.700 0.034 0.000 1.001 143 E HN 0.618 nan 8.360 nan 0.000 0.501 144 L N 0.564 121.809 121.223 0.036 0.000 2.612 144 L HA -0.371 3.969 4.340 0.000 0.000 0.217 144 L C 1.423 178.328 176.870 0.059 0.000 1.117 144 L CA 1.324 56.197 54.840 0.054 0.000 0.802 144 L CB -1.888 40.223 42.059 0.086 0.000 0.887 144 L HN 0.674 nan 8.230 nan 0.000 0.445 145 G N -1.353 107.480 108.800 0.056 0.000 2.584 145 G HA2 -0.244 3.716 3.960 0.000 0.000 0.229 145 G HA3 -0.244 3.716 3.960 0.000 0.000 0.229 145 G C -2.520 172.420 174.900 0.068 0.000 1.320 145 G CA -0.514 44.619 45.100 0.055 0.000 0.891 145 G HN 0.137 nan 8.290 nan 0.000 0.573 146 P HA 0.366 nan 4.420 nan 0.000 0.261 146 P C -0.398 176.946 177.300 0.073 0.000 1.183 146 P CA 0.758 63.894 63.100 0.060 0.000 0.761 146 P CB 0.810 32.533 31.700 0.039 0.000 0.785 147 S N 2.940 118.701 115.700 0.102 0.000 2.547 147 S HA 0.627 5.097 4.470 0.000 0.000 0.281 147 S C -0.516 174.159 174.600 0.126 0.000 1.118 147 S CA -0.503 57.784 58.200 0.146 0.000 0.947 147 S CB 0.930 64.325 63.200 0.325 0.000 1.053 147 S HN 0.228 nan 8.310 nan 0.000 0.482 148 I N 3.052 123.608 120.570 -0.024 0.000 2.468 148 I HA 0.443 4.613 4.170 0.000 0.000 0.285 148 I C -1.676 174.330 176.117 -0.185 0.000 1.039 148 I CA -0.532 60.769 61.300 0.002 0.000 1.074 148 I CB 1.332 39.337 38.000 0.009 0.000 1.228 148 I HN 0.567 nan 8.210 nan 0.000 0.436 149 Y N 4.889 125.349 120.300 0.268 0.000 2.406 149 Y HA 0.537 5.088 4.550 0.000 0.000 0.340 149 Y C -0.252 175.890 175.900 0.403 0.000 0.975 149 Y CA -0.783 57.524 58.100 0.345 0.000 1.056 149 Y CB 2.359 40.996 38.460 0.296 0.000 1.210 149 Y HN 0.396 nan 8.280 nan 0.000 0.448 150 K N 1.757 122.489 120.400 0.554 0.000 2.371 150 K HA 0.722 5.042 4.320 0.000 0.000 0.251 150 K C -1.039 175.837 176.600 0.460 0.000 0.934 150 K CA -0.576 55.962 56.287 0.417 0.000 0.798 150 K CB 1.605 34.265 32.500 0.266 0.000 1.204 150 K HN 0.759 nan 8.250 nan 0.000 0.427 151 T N -0.304 114.464 114.554 0.357 0.000 2.916 151 T HA 0.587 4.937 4.350 0.000 0.000 0.292 151 T C -0.749 174.075 174.700 0.207 0.000 1.055 151 T CA -0.799 61.499 62.100 0.330 0.000 1.009 151 T CB 1.574 70.612 68.868 0.284 0.000 1.118 151 T HN 0.648 nan 8.240 nan 0.000 0.497 152 D N 0.162 120.675 120.400 0.189 0.000 2.687 152 D HA 0.525 5.165 4.640 0.000 0.000 0.264 152 D C -2.421 173.806 176.300 -0.121 0.000 1.091 152 D CA -2.166 51.822 54.000 -0.020 0.000 1.123 152 D CB 0.223 41.060 40.800 0.061 0.000 1.407 152 D HN 0.251 nan 8.370 nan 0.000 0.591 153 P HA 0.147 nan 4.420 nan 0.000 0.237 153 P C 0.562 177.849 177.300 -0.022 0.000 1.178 153 P CA 0.919 63.873 63.100 -0.244 0.000 0.766 153 P CB 0.121 31.573 31.700 -0.414 0.000 0.876 154 A N -0.713 122.177 122.820 0.117 0.000 2.238 154 A HA 0.471 4.791 4.320 0.000 0.000 0.210 154 A C 1.670 179.361 177.584 0.178 0.000 1.179 154 A CA 0.685 52.864 52.037 0.237 0.000 0.827 154 A CB -1.015 18.219 19.000 0.391 0.000 0.856 154 A HN 0.218 nan 8.150 nan 0.000 0.488 155 G N -2.019 106.869 108.800 0.147 0.000 2.136 155 G HA2 -0.314 3.646 3.960 0.000 0.000 0.242 155 G HA3 -0.314 3.646 3.960 0.000 0.000 0.242 155 G C 0.003 175.034 174.900 0.218 0.000 0.989 155 G CA 0.377 45.543 45.100 0.110 0.000 0.682 155 G HN 0.891 nan 8.290 nan 0.000 0.522 156 Y N 0.710 121.112 120.300 0.170 0.000 2.307 156 Y HA 0.646 5.196 4.550 0.000 0.000 0.324 156 Y C 0.005 176.090 175.900 0.308 0.000 1.238 156 Y CA -0.805 57.422 58.100 0.213 0.000 1.280 156 Y CB 0.827 39.401 38.460 0.190 0.000 1.248 156 Y HN 0.840 nan 8.280 nan 0.000 0.508 157 Y N 4.034 124.038 120.300 -0.494 0.000 2.521 157 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 157 Y C -2.331 173.344 175.900 -0.375 0.000 1.151 157 Y CA -1.389 56.593 58.100 -0.198 0.000 1.054 157 Y CB 0.640 39.090 38.460 -0.017 0.000 1.338 157 Y HN 0.726 nan 8.280 nan 0.000 0.453 158 V N 2.156 121.859 119.914 -0.352 0.000 3.242 158 V HA 0.926 5.046 4.120 0.000 0.000 0.298 158 V C -0.643 175.275 176.094 -0.293 0.000 1.352 158 V CA -0.174 61.825 62.300 -0.502 0.000 1.052 158 V CB 2.210 33.728 31.823 -0.508 0.000 1.101 158 V HN 1.501 nan 8.190 nan 0.000 0.446 159 G N 1.734 110.264 108.800 -0.449 0.000 2.367 159 G HA2 0.650 4.610 3.960 0.000 0.000 0.314 159 G HA3 0.650 4.610 3.960 0.000 0.000 0.314 159 G C -1.768 172.750 174.900 -0.636 0.000 1.130 159 G CA -0.231 44.396 45.100 -0.789 0.000 0.864 159 G HN 0.611 nan 8.290 nan 0.000 0.486 160 Y N -0.268 119.829 120.300 -0.339 0.000 2.562 160 Y HA 0.396 4.946 4.550 0.000 0.000 0.343 160 Y C 1.387 177.200 175.900 -0.145 0.000 1.025 160 Y CA -1.030 56.970 58.100 -0.167 0.000 1.082 160 Y CB 2.584 40.987 38.460 -0.095 0.000 1.264 160 Y HN 0.502 nan 8.280 nan 0.000 0.478 161 K N 1.206 121.659 120.400 0.088 0.000 2.137 161 K HA 0.440 4.760 4.320 0.000 0.000 0.202 161 K C -0.007 176.613 176.600 0.033 0.000 1.052 161 K CA 1.016 57.321 56.287 0.030 0.000 0.961 161 K CB 0.313 32.830 32.500 0.028 0.000 0.741 161 K HN 0.608 nan 8.250 nan 0.000 0.452 162 A N 0.168 123.032 122.820 0.073 0.000 2.608 162 A HA 0.575 4.896 4.320 0.000 0.000 0.292 162 A C -1.045 176.535 177.584 -0.006 0.000 1.066 162 A CA -0.552 51.497 52.037 0.019 0.000 0.676 162 A CB 1.953 20.955 19.000 0.004 0.000 1.277 162 A HN -0.053 nan 8.150 nan 0.000 0.413 163 T N -1.134 113.354 114.554 -0.109 0.000 2.749 163 T HA 0.833 5.183 4.350 0.000 0.000 0.310 163 T C -1.553 173.044 174.700 -0.171 0.000 1.496 163 T CA 0.427 62.370 62.100 -0.261 0.000 1.006 163 T CB 1.486 69.897 68.868 -0.761 0.000 1.457 163 T HN 2.479 nan 8.240 nan 0.000 0.497 164 A N 1.226 123.944 122.820 -0.170 0.000 2.594 164 A HA 0.823 5.143 4.320 0.000 0.000 0.295 164 A C -0.901 176.631 177.584 -0.087 0.000 1.071 164 A CA -0.585 51.397 52.037 -0.093 0.000 0.685 164 A CB 1.945 20.922 19.000 -0.037 0.000 1.285 164 A HN 0.818 nan 8.150 nan 0.000 0.405 165 T N 0.013 114.531 114.554 -0.060 0.000 2.933 165 T HA 0.861 5.211 4.350 0.000 0.000 0.305 165 T C -0.001 174.683 174.700 -0.027 0.000 1.092 165 T CA 0.196 62.273 62.100 -0.038 0.000 1.008 165 T CB 1.772 70.613 68.868 -0.046 0.000 1.102 165 T HN 2.506 nan 8.240 nan 0.000 0.469 166 G N 2.556 111.351 108.800 -0.008 0.000 2.347 166 G HA2 0.155 4.115 3.960 0.000 0.000 0.341 166 G HA3 0.155 4.115 3.960 0.000 0.000 0.341 166 G C -2.697 172.206 174.900 0.005 0.000 1.287 166 G CA -0.702 44.391 45.100 -0.012 0.000 0.984 166 G HN 0.481 nan 8.290 nan 0.000 0.526 167 P HA -0.017 nan 4.420 nan 0.000 0.215 167 P C 1.086 178.394 177.300 0.014 0.000 1.157 167 P CA 1.658 64.764 63.100 0.011 0.000 0.874 167 P CB 0.038 31.741 31.700 0.004 0.000 0.790 168 K N -0.318 120.090 120.400 0.013 0.000 2.811 168 K HA 0.078 4.398 4.320 0.000 0.000 0.217 168 K C 1.605 178.216 176.600 0.018 0.000 1.115 168 K CA -0.200 56.098 56.287 0.017 0.000 1.179 168 K CB -0.014 32.499 32.500 0.022 0.000 0.994 168 K HN 0.057 nan 8.250 nan 0.000 0.464 169 Q N 1.416 121.225 119.800 0.015 0.000 2.096 169 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 169 Q C 1.818 177.828 176.000 0.017 0.000 0.982 169 Q CA 1.895 57.705 55.803 0.011 0.000 0.850 169 Q CB 0.241 28.986 28.738 0.011 0.000 0.901 169 Q HN 0.340 nan 8.270 nan 0.000 0.422 170 Q N 0.748 120.559 119.800 0.019 0.000 2.096 170 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 170 Q C 1.677 177.693 176.000 0.027 0.000 0.982 170 Q CA 2.293 58.109 55.803 0.022 0.000 0.850 170 Q CB -0.105 28.645 28.738 0.019 0.000 0.901 170 Q HN 0.438 nan 8.270 nan 0.000 0.422 171 E N -0.390 119.826 120.200 0.026 0.000 2.072 171 E HA -0.125 4.225 4.350 0.000 0.000 0.191 171 E C 1.816 178.441 176.600 0.041 0.000 0.985 171 E CA 1.281 57.700 56.400 0.030 0.000 0.801 171 E CB -0.188 29.527 29.700 0.025 0.000 0.750 171 E HN 0.359 nan 8.360 nan 0.000 0.452 172 I N 0.947 121.541 120.570 0.041 0.000 2.226 172 I HA -0.224 3.946 4.170 0.000 0.000 0.245 172 I C 2.032 178.181 176.117 0.055 0.000 1.100 172 I CA 1.436 62.766 61.300 0.051 0.000 1.374 172 I CB -1.726 36.296 38.000 0.038 0.000 1.057 172 I HN 0.121 nan 8.210 nan 0.000 0.413 173 T N 1.347 115.926 114.554 0.041 0.000 2.622 173 T HA -0.167 4.183 4.350 0.000 0.000 0.266 173 T C 1.941 176.678 174.700 0.063 0.000 1.047 173 T CA 2.601 64.728 62.100 0.045 0.000 1.159 173 T CB -0.665 68.225 68.868 0.037 0.000 0.863 173 T HN 0.545 nan 8.240 nan 0.000 0.422 174 T N 1.772 116.361 114.554 0.057 0.000 2.759 174 T HA -0.166 4.184 4.350 0.000 0.000 0.269 174 T C 1.891 176.640 174.700 0.082 0.000 1.042 174 T CA 1.256 63.393 62.100 0.062 0.000 1.140 174 T CB -0.520 68.376 68.868 0.047 0.000 0.864 174 T HN 0.317 nan 8.240 nan 0.000 0.455 175 N N 1.780 120.534 118.700 0.091 0.000 2.025 175 N HA -0.074 4.666 4.740 0.000 0.000 0.194 175 N C 1.964 177.583 175.510 0.183 0.000 1.044 175 N CA 1.494 54.622 53.050 0.129 0.000 0.851 175 N CB -0.459 38.104 38.487 0.127 0.000 1.036 175 N HN 0.430 nan 8.380 nan 0.000 0.422 176 L N 1.084 122.398 121.223 0.152 0.000 2.079 176 L HA -0.138 4.202 4.340 0.000 0.000 0.210 176 L C 2.493 179.462 176.870 0.164 0.000 1.081 176 L CA 1.186 56.113 54.840 0.145 0.000 0.752 176 L CB -0.412 41.701 42.059 0.090 0.000 0.896 176 L HN 0.271 nan 8.230 nan 0.000 0.433 177 E N 0.190 120.465 120.200 0.125 0.000 2.038 177 E HA -0.247 4.103 4.350 0.000 0.000 0.195 177 E C 1.925 178.596 176.600 0.119 0.000 1.000 177 E CA 1.717 58.181 56.400 0.108 0.000 0.803 177 E CB -0.204 29.544 29.700 0.081 0.000 0.750 177 E HN 0.574 nan 8.360 nan 0.000 0.448 178 N N -0.122 118.653 118.700 0.125 0.000 2.104 178 N HA -0.164 4.576 4.740 0.000 0.000 0.190 178 N C 1.243 176.838 175.510 0.140 0.000 1.024 178 N CA 0.372 53.490 53.050 0.115 0.000 0.853 178 N CB -0.212 38.341 38.487 0.110 0.000 1.008 178 N HN 0.205 nan 8.380 nan 0.000 0.424 187 E N 2.200 122.099 120.200 -0.500 0.000 2.085 187 E HA -0.148 4.202 4.350 0.000 0.000 0.194 187 E C 2.025 178.581 176.600 -0.073 0.000 0.994 187 E CA 2.058 58.193 56.400 -0.442 0.000 0.801 187 E CB -0.055 29.248 29.700 -0.662 0.000 0.743 187 E HN -0.060 nan 8.360 nan 0.000 0.453 188 K N 0.084 120.454 120.400 -0.050 0.000 2.155 188 K HA 0.004 4.324 4.320 0.000 0.000 0.203 188 K C 2.080 178.754 176.600 0.124 0.000 1.052 188 K CA 0.538 56.848 56.287 0.039 0.000 0.948 188 K CB -0.263 32.253 32.500 0.027 0.000 0.728 188 K HN 0.084 nan 8.250 nan 0.000 0.448 189 V N 1.003 120.992 119.914 0.125 0.000 2.427 189 V HA -0.167 3.953 4.120 0.000 0.000 0.248 189 V C 2.434 178.649 176.094 0.202 0.000 1.051 189 V CA 1.158 63.539 62.300 0.136 0.000 1.048 189 V CB -0.390 31.492 31.823 0.099 0.000 0.666 189 V HN -0.065 nan 8.190 nan 0.000 0.456 190 V N 0.027 120.079 119.914 0.230 0.000 2.407 190 V HA -0.271 3.849 4.120 0.000 0.000 0.248 190 V C 2.404 178.609 176.094 0.184 0.000 1.055 190 V CA 2.058 64.490 62.300 0.220 0.000 1.049 190 V CB -0.644 31.362 31.823 0.305 0.000 0.662 190 V HN 0.616 nan 8.190 nan 0.000 0.455 191 E N -0.581 119.721 120.200 0.170 0.000 2.072 191 E HA -0.211 4.139 4.350 0.000 0.000 0.191 191 E C 2.028 178.732 176.600 0.174 0.000 0.985 191 E CA 1.439 57.923 56.400 0.140 0.000 0.801 191 E CB -0.242 29.520 29.700 0.103 0.000 0.750 191 E HN 0.619 nan 8.360 nan 0.000 0.452 192 F N 1.790 121.782 119.950 0.070 0.000 2.095 192 F HA -0.233 4.294 4.527 0.000 0.000 0.298 192 F C 2.150 178.011 175.800 0.102 0.000 1.104 192 F CA 1.559 59.610 58.000 0.085 0.000 1.232 192 F CB -0.510 38.485 39.000 -0.008 0.000 0.987 192 F HN -0.044 nan 8.300 nan 0.000 0.475 193 A N 1.024 124.083 122.820 0.398 0.000 1.865 193 A HA -0.194 4.126 4.320 0.000 0.000 0.217 193 A C 2.337 179.993 177.584 0.120 0.000 1.191 193 A CA 2.283 54.472 52.037 0.252 0.000 0.623 193 A CB -1.384 17.729 19.000 0.188 0.000 0.826 193 A HN 0.515 nan 8.150 nan 0.000 0.444 194 I N -0.686 119.948 120.570 0.107 0.000 2.286 194 I HA -0.233 3.937 4.170 0.000 0.000 0.248 194 I C 2.639 178.825 176.117 0.115 0.000 1.115 194 I CA 1.645 63.005 61.300 0.099 0.000 1.392 194 I CB -0.702 37.356 38.000 0.098 0.000 1.065 194 I HN 0.282 nan 8.210 nan 0.000 0.418 195 T N -0.426 114.158 114.554 0.049 0.000 2.580 195 T HA -0.246 4.104 4.350 0.000 0.000 0.265 195 T C 1.849 176.493 174.700 -0.093 0.000 1.063 195 T CA 1.586 63.663 62.100 -0.038 0.000 1.170 195 T CB -0.501 68.300 68.868 -0.111 0.000 0.863 195 T HN 0.415 nan 8.240 nan 0.000 0.418 196 H N 0.032 118.958 119.070 -0.240 0.000 2.456 196 H HA -0.021 4.535 4.556 0.000 0.000 0.296 196 H C 2.299 177.600 175.328 -0.046 0.000 1.079 196 H CA 1.532 57.462 56.048 -0.197 0.000 1.322 196 H CB -0.215 29.351 29.762 -0.328 0.000 1.388 196 H HN 0.288 nan 8.280 nan 0.000 0.538 197 M N 0.777 120.457 119.600 0.134 0.000 2.213 197 M HA -0.087 4.393 4.480 0.000 0.000 0.263 197 M C 1.806 178.254 176.300 0.245 0.000 1.062 197 M CA 1.341 56.750 55.300 0.182 0.000 1.105 197 M CB -0.176 32.527 32.600 0.172 0.000 1.385 197 M HN 0.105 nan 8.290 nan 0.000 0.417 198 I N -0.233 120.446 120.570 0.182 0.000 2.333 198 I HA -0.200 3.970 4.170 0.000 0.000 0.246 198 I C 1.664 177.747 176.117 -0.057 0.000 1.106 198 I CA 0.802 62.113 61.300 0.019 0.000 1.411 198 I CB -0.696 37.278 38.000 -0.044 0.000 1.082 198 I HN 0.215 nan 8.210 nan 0.000 0.420 199 D N 1.605 121.960 120.400 -0.075 0.000 2.087 199 D HA -0.202 4.439 4.640 0.000 0.000 0.192 199 D C 2.267 178.540 176.300 -0.046 0.000 0.993 199 D CA 1.833 55.775 54.000 -0.096 0.000 0.828 199 D CB -0.462 40.239 40.800 -0.167 0.000 0.968 199 D HN 0.320 nan 8.370 nan 0.000 0.448 200 A N 0.381 123.197 122.820 -0.007 0.000 1.940 200 A HA -0.107 4.214 4.320 0.000 0.000 0.219 200 A C 2.285 179.879 177.584 0.016 0.000 1.176 200 A CA 1.049 53.097 52.037 0.019 0.000 0.631 200 A CB -0.636 18.394 19.000 0.051 0.000 0.814 200 A HN 0.242 nan 8.150 nan 0.000 0.446 201 L N -1.523 119.713 121.223 0.023 0.000 2.529 201 L HA 0.176 4.516 4.340 0.000 0.000 0.223 201 L C 1.624 178.469 176.870 -0.041 0.000 1.113 201 L CA 0.477 55.327 54.840 0.016 0.000 0.861 201 L CB -0.393 41.714 42.059 0.081 0.000 1.012 201 L HN 0.576 nan 8.230 nan 0.000 0.461 202 G N 1.418 110.176 108.800 -0.070 0.000 2.249 202 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 202 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 202 G C 0.090 174.899 174.900 -0.152 0.000 1.036 202 G CA 0.618 45.661 45.100 -0.096 0.000 0.824 202 G HN 0.331 nan 8.290 nan 0.000 0.504 203 T N -0.757 113.643 114.554 -0.257 0.000 2.909 203 T HA 0.563 4.914 4.350 0.000 0.000 0.299 203 T C -0.548 173.737 174.700 -0.691 0.000 1.073 203 T CA -0.640 61.212 62.100 -0.413 0.000 0.999 203 T CB 2.399 71.010 68.868 -0.429 0.000 1.098 203 T HN 0.242 nan 8.240 nan 0.000 0.477 204 E N 0.976 120.853 120.200 -0.540 0.000 2.277 204 E HA 0.621 4.971 4.350 0.000 0.000 0.274 204 E C -1.416 174.858 176.600 -0.542 0.000 1.022 204 E CA -0.398 55.731 56.400 -0.451 0.000 0.853 204 E CB 0.596 30.175 29.700 -0.202 0.000 1.086 204 E HN 0.441 nan 8.360 nan 0.000 0.397 205 F N 1.399 121.345 119.950 -0.007 0.000 2.532 205 F HA 0.389 4.917 4.527 0.000 0.000 0.321 205 F C 0.547 176.348 175.800 0.002 0.000 1.089 205 F CA -0.973 57.026 58.000 -0.002 0.000 0.926 205 F CB 1.871 40.871 39.000 0.001 0.000 1.168 205 F HN 0.411 nan 8.300 nan 0.000 0.459 206 S N 1.515 117.343 115.700 0.214 0.000 2.713 206 S HA 0.291 4.761 4.470 0.000 0.000 0.283 206 S C 0.912 175.575 174.600 0.105 0.000 1.161 206 S CA -0.766 57.504 58.200 0.118 0.000 0.999 206 S CB 1.489 64.737 63.200 0.079 0.000 1.039 206 S HN 0.819 nan 8.310 nan 0.000 0.548 207 K N 0.650 121.091 120.400 0.069 0.000 2.360 207 K HA -0.058 4.262 4.320 0.000 0.000 0.201 207 K C 0.272 176.893 176.600 0.035 0.000 1.046 207 K CA 1.323 57.640 56.287 0.049 0.000 0.940 207 K CB -0.551 31.973 32.500 0.040 0.000 0.748 207 K HN 0.499 nan 8.250 nan 0.000 0.465 208 N N 0.862 119.587 118.700 0.040 0.000 2.238 208 N HA 0.023 4.763 4.740 0.000 0.000 0.222 208 N C -0.267 175.262 175.510 0.030 0.000 1.133 208 N CA 0.163 53.230 53.050 0.028 0.000 0.854 208 N CB 0.886 39.390 38.487 0.028 0.000 1.041 208 N HN 0.250 nan 8.380 nan 0.000 0.510 209 D N -0.021 120.405 120.400 0.043 0.000 2.417 209 D HA 0.209 4.849 4.640 0.000 0.000 0.207 209 D C 0.650 176.900 176.300 -0.082 0.000 1.075 209 D CA 0.230 54.261 54.000 0.052 0.000 0.851 209 D CB 1.461 42.390 40.800 0.216 0.000 0.976 209 D HN 0.167 nan 8.370 nan 0.000 0.505 210 L N 0.147 121.298 121.223 -0.121 0.000 2.286 210 L HA 0.525 4.865 4.340 0.000 0.000 0.265 210 L C -0.214 176.592 176.870 -0.106 0.000 1.012 210 L CA -0.769 53.947 54.840 -0.206 0.000 0.818 210 L CB 2.394 44.298 42.059 -0.258 0.000 1.337 210 L HN -0.243 nan 8.230 nan 0.000 0.438 211 E N 0.409 120.544 120.200 -0.108 0.000 2.291 211 E HA 0.531 4.882 4.350 0.000 0.000 0.276 211 E C -2.044 174.517 176.600 -0.066 0.000 0.896 211 E CA -0.443 55.919 56.400 -0.065 0.000 0.774 211 E CB 2.519 32.191 29.700 -0.047 0.000 1.227 211 E HN 0.262 nan 8.360 nan 0.000 0.413 212 V N 2.619 122.499 119.914 -0.057 0.000 2.656 212 V HA 0.795 4.915 4.120 0.000 0.000 0.307 212 V C 0.182 176.199 176.094 -0.127 0.000 1.051 212 V CA -0.497 61.763 62.300 -0.067 0.000 0.893 212 V CB 1.951 33.753 31.823 -0.036 0.000 0.999 212 V HN 0.722 nan 8.190 nan 0.000 0.426 213 G N 2.487 111.201 108.800 -0.143 0.000 2.566 213 G HA2 0.693 4.653 3.960 0.000 0.000 0.311 213 G HA3 0.693 4.653 3.960 0.000 0.000 0.311 213 G C -1.500 173.135 174.900 -0.442 0.000 1.322 213 G CA -0.548 44.369 45.100 -0.306 0.000 0.969 213 G HN 0.577 nan 8.290 nan 0.000 0.490 214 V N 0.607 119.891 119.914 -1.050 0.000 2.656 214 V HA 0.809 4.929 4.120 0.000 0.000 0.307 214 V C 0.097 175.597 176.094 -0.990 0.000 1.051 214 V CA -0.898 60.791 62.300 -1.019 0.000 0.893 214 V CB 1.637 32.520 31.823 -1.566 0.000 0.999 214 V HN 1.167 nan 8.190 nan 0.000 0.426 215 A N 3.033 125.659 122.820 -0.324 0.000 2.318 215 A HA 0.935 5.255 4.320 0.000 0.000 0.317 215 A C -0.008 177.549 177.584 -0.046 0.000 1.159 215 A CA -0.235 51.783 52.037 -0.031 0.000 0.799 215 A CB 1.405 20.531 19.000 0.211 0.000 1.194 215 A HN 1.050 nan 8.150 nan 0.000 0.479 216 T N -0.852 113.712 114.554 0.017 0.000 2.887 216 T HA 0.614 4.964 4.350 0.000 0.000 0.292 216 T C -0.208 174.554 174.700 0.104 0.000 1.087 216 T CA -0.971 61.176 62.100 0.079 0.000 1.009 216 T CB 0.911 69.856 68.868 0.129 0.000 1.203 216 T HN 0.600 nan 8.240 nan 0.000 0.518 217 K N 1.944 122.404 120.400 0.101 0.000 2.441 217 K HA 0.118 4.438 4.320 0.000 0.000 0.273 217 K C -0.083 176.575 176.600 0.096 0.000 1.090 217 K CA 1.044 57.385 56.287 0.090 0.000 1.158 217 K CB -1.279 31.271 32.500 0.082 0.000 0.847 217 K HN 0.729 nan 8.250 nan 0.000 0.483 221 F N 5.863 125.864 119.950 0.085 0.000 2.507 221 F HA 0.739 5.266 4.527 0.000 0.000 0.325 221 F C -1.574 174.246 175.800 0.033 0.000 1.116 221 F CA -0.514 57.456 58.000 -0.049 0.000 0.930 221 F CB 0.952 39.920 39.000 -0.052 0.000 1.146 221 F HN 0.448 nan 8.300 nan 0.000 0.447 222 F N 1.675 120.974 119.950 -1.085 0.000 2.662 222 F HA 0.791 5.318 4.527 0.000 0.000 0.312 222 F C -1.031 174.214 175.800 -0.925 0.000 1.113 222 F CA -0.971 56.558 58.000 -0.784 0.000 0.951 222 F CB 1.287 40.027 39.000 -0.432 0.000 1.344 222 F HN 0.516 nan 8.300 nan 0.000 0.462 223 T N 0.235 114.591 114.554 -0.331 0.000 2.855 223 T HA 0.720 5.070 4.350 0.000 0.000 0.281 223 T C -0.532 174.143 174.700 -0.041 0.000 1.007 223 T CA -0.805 61.140 62.100 -0.258 0.000 1.009 223 T CB 1.349 70.137 68.868 -0.134 0.000 0.983 223 T HN 0.799 nan 8.240 nan 0.000 0.455 224 L N 2.648 123.846 121.223 -0.042 0.000 2.453 224 L HA 0.484 4.825 4.340 0.000 0.000 0.261 224 L C 1.229 178.117 176.870 0.029 0.000 1.179 224 L CA -0.876 53.993 54.840 0.049 0.000 0.813 224 L CB 0.879 42.987 42.059 0.080 0.000 1.110 224 L HN 0.981 nan 8.230 nan 0.000 0.466 225 S N 0.349 116.077 115.700 0.046 0.000 2.730 225 S HA 0.485 4.955 4.470 0.000 0.000 0.284 225 S C 0.931 175.550 174.600 0.031 0.000 1.153 225 S CA -0.230 57.986 58.200 0.028 0.000 0.995 225 S CB 1.590 64.806 63.200 0.026 0.000 1.058 225 S HN 0.678 nan 8.310 nan 0.000 0.552 226 A N 0.786 123.619 122.820 0.021 0.000 1.917 226 A HA -0.123 4.197 4.320 0.000 0.000 0.219 226 A C 2.093 179.696 177.584 0.033 0.000 1.182 226 A CA 1.657 53.708 52.037 0.023 0.000 0.633 226 A CB -0.979 18.032 19.000 0.018 0.000 0.819 226 A HN 0.832 nan 8.150 nan 0.000 0.448 227 E N 0.168 120.388 120.200 0.033 0.000 2.152 227 E HA -0.116 4.234 4.350 0.000 0.000 0.192 227 E C 1.733 178.364 176.600 0.051 0.000 0.983 227 E CA 1.136 57.558 56.400 0.036 0.000 0.818 227 E CB -0.636 29.081 29.700 0.029 0.000 0.758 227 E HN 0.815 nan 8.360 nan 0.000 0.467 228 N N 0.501 119.241 118.700 0.068 0.000 2.244 228 N HA -0.098 4.642 4.740 0.000 0.000 0.183 228 N C 1.698 177.276 175.510 0.112 0.000 1.016 228 N CA 0.495 53.610 53.050 0.107 0.000 0.866 228 N CB 0.086 38.661 38.487 0.147 0.000 0.980 228 N HN 0.070 nan 8.380 nan 0.000 0.430 229 I N 1.322 121.943 120.570 0.085 0.000 2.286 229 I HA -0.148 4.022 4.170 0.000 0.000 0.245 229 I C 2.482 178.638 176.117 0.066 0.000 1.104 229 I CA 1.166 62.511 61.300 0.076 0.000 1.397 229 I CB -1.102 36.926 38.000 0.047 0.000 1.072 229 I HN 0.139 nan 8.210 nan 0.000 0.417 230 E N 1.683 121.915 120.200 0.054 0.000 2.049 230 E HA -0.295 4.055 4.350 0.000 0.000 0.198 230 E C 2.127 178.753 176.600 0.044 0.000 1.007 230 E CA 1.964 58.392 56.400 0.047 0.000 0.809 230 E CB -0.356 29.367 29.700 0.038 0.000 0.749 230 E HN 0.458 nan 8.360 nan 0.000 0.450 231 E N -0.754 119.472 120.200 0.043 0.000 2.171 231 E HA -0.297 4.053 4.350 0.000 0.000 0.197 231 E C 1.996 178.616 176.600 0.032 0.000 0.997 231 E CA 1.159 57.578 56.400 0.033 0.000 0.810 231 E CB -0.009 29.711 29.700 0.033 0.000 0.738 231 E HN 0.010 nan 8.360 nan 0.000 0.467 232 R N -0.194 120.337 120.500 0.052 0.000 2.062 232 R HA -0.018 4.322 4.340 0.000 0.000 0.226 232 R C 2.191 178.523 176.300 0.054 0.000 1.125 232 R CA 0.682 56.816 56.100 0.057 0.000 0.966 232 R CB -0.712 29.642 30.300 0.091 0.000 0.861 232 R HN 0.175 nan 8.270 nan 0.000 0.433 233 L N -0.103 121.155 121.223 0.059 0.000 2.042 233 L HA -0.145 4.195 4.340 0.000 0.000 0.210 233 L C 2.194 179.089 176.870 0.042 0.000 1.076 233 L CA 1.415 56.291 54.840 0.061 0.000 0.749 233 L CB -0.862 41.238 42.059 0.069 0.000 0.893 233 L HN -0.010 nan 8.230 nan 0.000 0.432 234 V N -0.393 119.541 119.914 0.033 0.000 2.233 234 V HA -0.338 3.782 4.120 0.000 0.000 0.247 234 V C 2.717 178.821 176.094 0.017 0.000 1.050 234 V CA 1.728 64.041 62.300 0.022 0.000 1.010 234 V CB -1.195 30.639 31.823 0.017 0.000 0.637 234 V HN 0.520 nan 8.190 nan 0.000 0.444 235 A N 0.889 123.718 122.820 0.016 0.000 1.903 235 A HA -0.293 4.027 4.320 0.000 0.000 0.219 235 A C 2.131 179.725 177.584 0.016 0.000 1.191 235 A CA 2.715 54.758 52.037 0.011 0.000 0.638 235 A CB -0.831 18.172 19.000 0.006 0.000 0.823 235 A HN 0.763 nan 8.150 nan 0.000 0.451 236 I N -1.779 118.805 120.570 0.024 0.000 2.286 236 I HA -0.035 4.135 4.170 0.000 0.000 0.248 236 I C 2.359 178.483 176.117 0.011 0.000 1.115 236 I CA 1.618 62.931 61.300 0.022 0.000 1.392 236 I CB -0.997 37.022 38.000 0.032 0.000 1.065 236 I HN 0.195 nan 8.210 nan 0.000 0.418 237 A N 0.789 123.616 122.820 0.012 0.000 1.908 237 A HA -0.186 4.134 4.320 0.000 0.000 0.218 237 A C 1.823 179.407 177.584 0.001 0.000 1.181 237 A CA 1.705 53.745 52.037 0.005 0.000 0.627 237 A CB -1.041 17.963 19.000 0.007 0.000 0.818 237 A HN 0.686 nan 8.150 nan 0.000 0.445 238 E N -0.609 119.593 120.200 0.004 0.000 2.515 238 E HA 0.145 4.495 4.350 0.000 0.000 0.315 238 E C 0.487 177.088 176.600 0.002 0.000 1.523 238 E CA 0.009 56.410 56.400 0.002 0.000 1.704 238 E CB -0.021 29.680 29.700 0.002 0.000 1.395 238 E HN 0.720 nan 8.360 nan 0.000 0.490 239 Q N -0.196 119.604 119.800 -0.000 0.000 1.773 239 Q HA 0.011 4.352 4.340 0.000 0.000 0.185 239 Q C -0.249 175.747 176.000 -0.006 0.000 0.660 239 Q CA -0.057 55.746 55.803 0.000 0.000 0.761 239 Q CB 0.748 29.489 28.738 0.005 0.000 1.213 239 Q HN 0.194 nan 8.270 nan 0.000 0.399 240 D N 0.000 120.393 120.400 -0.011 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683