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 1aq0_1_B DATA FIRST_RESID 1 DATA SEQUENCE IGVCYGMSAN NLPAASTVVS MFKSNGIKSM RLYAPNQAAL QAVGGTGINV DATA SEQUENCE VVGAPNDVLS NLAASPAAAA SWVKSNIQAY PKVSFRYVCV GNEVAGGATR DATA SEQUENCE NLVPAMKNVH GALVAAGLGH IKVTTSVSQA ILGVFSPPSA GSFTGEAAAF DATA SEQUENCE MGPVVQFLAR TNAPLMANIY PYLAWAYNPS AMDMGYALFN ASGTVVRDGA DATA SEQUENCE YGYQNLFDTT VDAFYTAMGK HGGSSVKLVV SESGWPSGGG TAATPANARF DATA SEQUENCE YNQHLINHVG RGTPRHPGAI ETYIFAMFNE NQKDSGVEQN WGLFYPNMQH DATA SEQUENCE VYPINF 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.018 176.117 -0.164 0.000 1.063 1 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 1 I CB 0.000 38.018 38.000 0.030 0.000 1.214 2 G N 3.717 112.328 108.800 -0.315 0.000 2.537 2 G HA2 0.754 4.714 3.960 0.000 0.000 0.323 2 G HA3 0.754 4.714 3.960 0.000 0.000 0.323 2 G C -1.763 173.139 174.900 0.004 0.000 1.207 2 G CA -0.715 44.210 45.100 -0.293 0.000 0.976 2 G HN 0.569 nan 8.290 nan 0.000 0.487 3 V N -0.670 119.386 119.914 0.236 0.000 2.760 3 V HA 0.294 4.414 4.120 0.000 0.000 0.309 3 V C -0.386 175.971 176.094 0.439 0.000 1.077 3 V CA -0.813 61.628 62.300 0.235 0.000 0.910 3 V CB 1.829 33.572 31.823 -0.134 0.000 1.008 3 V HN 0.954 nan 8.190 nan 0.000 0.424 4 C N 4.420 123.953 119.300 0.388 0.000 2.499 4 C HA 0.263 4.723 4.460 0.000 0.000 0.386 4 C C 0.108 175.351 174.990 0.421 0.000 1.293 4 C CA -0.536 58.733 59.018 0.418 0.000 1.884 4 C CB -0.545 27.525 27.740 0.551 0.000 2.509 4 C HN 0.770 nan 8.230 nan 0.000 0.566 5 Y N 3.445 123.930 120.300 0.308 0.000 2.802 5 Y HA 0.441 4.991 4.550 0.000 0.000 0.330 5 Y C 0.656 176.746 175.900 0.317 0.000 1.193 5 Y CA -1.036 57.232 58.100 0.280 0.000 1.427 5 Y CB -0.032 38.547 38.460 0.197 0.000 1.357 5 Y HN 0.823 nan 8.280 nan 0.000 0.501 6 G N 3.976 113.048 108.800 0.454 0.000 2.432 6 G HA2 0.349 4.309 3.960 0.000 0.000 0.257 6 G HA3 0.349 4.309 3.960 0.000 0.000 0.257 6 G C 0.146 175.189 174.900 0.239 0.000 1.238 6 G CA -0.567 44.696 45.100 0.272 0.000 0.838 6 G HN 0.698 nan 8.290 nan 0.000 0.547 7 M N 1.383 121.050 119.600 0.111 0.000 2.596 7 M HA 0.132 4.612 4.480 0.000 0.000 0.364 7 M C 0.659 176.995 176.300 0.060 0.000 1.158 7 M CA -0.112 55.230 55.300 0.070 0.000 0.940 7 M CB 0.998 33.569 32.600 -0.048 0.000 1.388 7 M HN 0.325 nan 8.290 nan 0.000 0.522 8 S N 2.130 117.875 115.700 0.076 0.000 4.183 8 S HA 0.611 5.081 4.470 0.000 0.000 0.195 8 S C 0.105 174.752 174.600 0.077 0.000 1.421 8 S CA -0.355 57.884 58.200 0.065 0.000 0.920 8 S CB -0.398 62.841 63.200 0.066 0.000 1.525 8 S HN 0.466 nan 8.310 nan 0.000 0.447 9 A N 2.190 125.047 122.820 0.061 0.000 2.610 9 A HA 0.659 4.979 4.320 0.000 0.000 0.291 9 A C -0.049 177.551 177.584 0.027 0.000 1.086 9 A CA -0.998 51.071 52.037 0.053 0.000 0.677 9 A CB 0.832 19.871 19.000 0.065 0.000 1.278 9 A HN 0.437 nan 8.150 nan 0.000 0.414 10 N N -0.317 118.394 118.700 0.018 0.000 2.177 10 N HA 0.076 4.816 4.740 0.000 0.000 0.218 10 N C -0.176 175.329 175.510 -0.009 0.000 1.182 10 N CA 0.388 53.442 53.050 0.006 0.000 0.882 10 N CB 0.235 38.729 38.487 0.010 0.000 1.052 10 N HN 0.505 nan 8.380 nan 0.000 0.519 11 N N 0.222 118.909 118.700 -0.021 0.000 2.377 11 N HA 0.145 4.885 4.740 0.000 0.000 0.259 11 N C -0.759 174.688 175.510 -0.104 0.000 1.332 11 N CA -0.353 52.671 53.050 -0.042 0.000 0.877 11 N CB -0.086 38.388 38.487 -0.021 0.000 1.299 11 N HN 0.090 nan 8.380 nan 0.000 0.501 12 L N 0.490 121.629 121.223 -0.140 0.000 2.439 12 L HA 0.509 4.849 4.340 0.000 0.000 0.261 12 L C -1.701 175.023 176.870 -0.243 0.000 1.153 12 L CA -1.671 52.983 54.840 -0.309 0.000 0.808 12 L CB 0.088 41.978 42.059 -0.282 0.000 1.126 12 L HN -0.105 nan 8.230 nan 0.000 0.460 13 P HA 0.140 nan 4.420 nan 0.000 0.272 13 P C -0.725 176.536 177.300 -0.064 0.000 1.240 13 P CA -0.395 62.607 63.100 -0.164 0.000 0.791 13 P CB 0.515 32.120 31.700 -0.159 0.000 0.978 14 A N 1.240 124.046 122.820 -0.023 0.000 2.406 14 A HA 0.398 4.718 4.320 0.000 0.000 0.243 14 A C 1.653 179.268 177.584 0.052 0.000 1.082 14 A CA 0.354 52.400 52.037 0.015 0.000 0.786 14 A CB -0.479 18.523 19.000 0.005 0.000 1.029 14 A HN 0.597 nan 8.150 nan 0.000 0.495 15 A N 1.245 124.118 122.820 0.088 0.000 1.903 15 A HA -0.181 4.139 4.320 0.000 0.000 0.219 15 A C 2.419 180.027 177.584 0.040 0.000 1.191 15 A CA 2.871 54.984 52.037 0.126 0.000 0.638 15 A CB -1.333 17.729 19.000 0.103 0.000 0.823 15 A HN 1.739 nan 8.150 nan 0.000 0.451 16 S N -1.225 114.482 115.700 0.012 0.000 2.423 16 S HA -0.122 4.348 4.470 0.000 0.000 0.231 16 S C 1.751 176.339 174.600 -0.020 0.000 1.014 16 S CA 1.757 59.949 58.200 -0.013 0.000 0.965 16 S CB -1.021 62.173 63.200 -0.010 0.000 0.785 16 S HN 0.540 nan 8.310 nan 0.000 0.495 17 T N 2.360 116.907 114.554 -0.011 0.000 2.812 17 T HA 0.033 4.383 4.350 0.000 0.000 0.264 17 T C 1.936 176.620 174.700 -0.025 0.000 1.042 17 T CA 1.267 63.357 62.100 -0.017 0.000 1.140 17 T CB -0.528 68.332 68.868 -0.014 0.000 0.870 17 T HN 0.301 nan 8.240 nan 0.000 0.445 18 V N 1.416 121.317 119.914 -0.022 0.000 2.343 18 V HA -0.137 3.984 4.120 0.000 0.000 0.247 18 V C 2.692 178.745 176.094 -0.068 0.000 1.051 18 V CA 1.224 63.491 62.300 -0.054 0.000 1.036 18 V CB -0.806 30.894 31.823 -0.205 0.000 0.654 18 V HN 0.294 nan 8.190 nan 0.000 0.451 19 V N -0.208 119.631 119.914 -0.125 0.000 2.392 19 V HA -0.266 3.855 4.120 0.000 0.000 0.249 19 V C 2.675 178.743 176.094 -0.043 0.000 1.059 19 V CA 2.394 64.600 62.300 -0.156 0.000 1.051 19 V CB -0.596 31.144 31.823 -0.139 0.000 0.658 19 V HN 0.626 nan 8.190 nan 0.000 0.455 20 S N -0.925 114.755 115.700 -0.033 0.000 2.383 20 S HA -0.161 4.309 4.470 0.000 0.000 0.227 20 S C 1.987 176.573 174.600 -0.023 0.000 1.026 20 S CA 1.587 59.774 58.200 -0.022 0.000 0.981 20 S CB -0.241 62.944 63.200 -0.025 0.000 0.818 20 S HN 0.527 nan 8.310 nan 0.000 0.472 21 M N -0.272 119.297 119.600 -0.051 0.000 2.159 21 M HA -0.032 4.448 4.480 0.000 0.000 0.263 21 M C 1.730 177.950 176.300 -0.133 0.000 1.063 21 M CA 1.382 56.591 55.300 -0.151 0.000 1.110 21 M CB -0.481 31.914 32.600 -0.341 0.000 1.374 21 M HN 0.325 nan 8.290 nan 0.000 0.411 22 F N 1.027 120.817 119.950 -0.268 0.000 2.069 22 F HA -0.229 4.298 4.527 0.000 0.000 0.298 22 F C 2.511 178.200 175.800 -0.186 0.000 1.113 22 F CA 1.526 59.372 58.000 -0.257 0.000 1.214 22 F CB -0.485 38.382 39.000 -0.222 0.000 0.978 22 F HN -0.025 nan 8.300 nan 0.000 0.474 23 K N 0.208 120.650 120.400 0.069 0.000 2.026 23 K HA -0.134 4.186 4.320 0.000 0.000 0.208 23 K C 2.237 178.833 176.600 -0.006 0.000 1.048 23 K CA 1.713 58.010 56.287 0.016 0.000 0.929 23 K CB -1.082 31.421 32.500 0.006 0.000 0.713 23 K HN 0.376 nan 8.250 nan 0.000 0.439 24 S N 1.084 116.778 115.700 -0.010 0.000 2.423 24 S HA -0.037 4.433 4.470 0.000 0.000 0.231 24 S C 1.507 176.122 174.600 0.025 0.000 1.014 24 S CA 0.813 59.017 58.200 0.007 0.000 0.965 24 S CB -0.161 63.047 63.200 0.012 0.000 0.785 24 S HN 0.227 nan 8.310 nan 0.000 0.495 25 N N 1.260 119.955 118.700 -0.010 0.000 2.412 25 N HA 0.142 4.882 4.740 0.000 0.000 0.184 25 N C 1.100 176.603 175.510 -0.011 0.000 1.101 25 N CA 0.742 53.816 53.050 0.040 0.000 0.881 25 N CB 0.375 38.861 38.487 -0.000 0.000 0.969 25 N HN 0.682 nan 8.380 nan 0.000 0.459 26 G N 1.591 110.353 108.800 -0.063 0.000 2.137 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 26 G C -0.008 174.811 174.900 -0.134 0.000 1.002 26 G CA -0.266 44.806 45.100 -0.047 0.000 0.702 26 G HN 0.290 nan 8.290 nan 0.000 0.515 27 I N 0.302 120.698 120.570 -0.290 0.000 2.379 27 I HA 0.202 4.373 4.170 0.000 0.000 0.290 27 I C 1.545 177.627 176.117 -0.058 0.000 1.063 27 I CA -0.291 60.798 61.300 -0.352 0.000 1.351 27 I CB 1.069 38.606 38.000 -0.772 0.000 1.410 27 I HN 0.054 nan 8.210 nan 0.000 0.505 28 K N 3.070 123.447 120.400 -0.039 0.000 2.243 28 K HA 0.098 4.418 4.320 0.000 0.000 0.201 28 K C 0.268 176.901 176.600 0.055 0.000 1.051 28 K CA 0.631 56.923 56.287 0.009 0.000 0.970 28 K CB 0.168 32.658 32.500 -0.016 0.000 0.755 28 K HN 0.534 nan 8.250 nan 0.000 0.465 29 S N 0.204 115.956 115.700 0.086 0.000 2.570 29 S HA 0.505 4.975 4.470 0.000 0.000 0.286 29 S C -1.053 173.772 174.600 0.375 0.000 1.099 29 S CA -0.868 57.438 58.200 0.177 0.000 0.913 29 S CB 2.291 65.566 63.200 0.125 0.000 1.085 29 S HN 0.117 nan 8.310 nan 0.000 0.480 30 M N 2.445 122.256 119.600 0.352 0.000 2.393 30 M HA 0.520 5.000 4.480 0.000 0.000 0.299 30 M C -1.377 175.067 176.300 0.241 0.000 1.103 30 M CA -0.526 54.969 55.300 0.325 0.000 0.910 30 M CB 1.847 34.379 32.600 -0.113 0.000 1.659 30 M HN 0.720 nan 8.290 nan 0.000 0.445 31 R N 5.109 125.736 120.500 0.212 0.000 2.343 31 R HA 0.670 5.010 4.340 0.000 0.000 0.320 31 R C -1.987 174.268 176.300 -0.076 0.000 0.956 31 R CA -0.460 55.595 56.100 -0.074 0.000 0.836 31 R CB 1.109 31.223 30.300 -0.310 0.000 1.151 31 R HN 0.825 nan 8.270 nan 0.000 0.450 32 L N 4.609 125.755 121.223 -0.128 0.000 2.325 32 L HA 0.355 4.695 4.340 0.000 0.000 0.278 32 L C -0.121 176.631 176.870 -0.197 0.000 1.023 32 L CA -0.717 54.072 54.840 -0.086 0.000 0.811 32 L CB 1.669 43.708 42.059 -0.034 0.000 1.249 32 L HN 0.763 nan 8.230 nan 0.000 0.431 33 Y N 1.371 121.698 120.300 0.044 0.000 2.482 33 Y HA 0.417 4.967 4.550 0.000 0.000 0.270 33 Y C 0.884 176.821 175.900 0.062 0.000 1.152 33 Y CA 0.051 58.185 58.100 0.056 0.000 1.292 33 Y CB 0.478 38.978 38.460 0.067 0.000 1.070 33 Y HN 0.601 nan 8.280 nan 0.000 0.528 34 A N 0.105 123.020 122.820 0.157 0.000 2.612 34 A HA 0.503 4.824 4.320 0.000 0.000 0.293 34 A C -2.767 174.874 177.584 0.095 0.000 1.075 34 A CA -1.431 50.697 52.037 0.151 0.000 0.680 34 A CB 0.784 19.859 19.000 0.126 0.000 1.279 34 A HN -0.131 nan 8.150 nan 0.000 0.411 35 P HA 0.035 nan 4.420 nan 0.000 0.230 35 P C -0.631 176.640 177.300 -0.048 0.000 1.791 35 P CA -0.138 62.959 63.100 -0.005 0.000 1.020 35 P CB -0.502 31.134 31.700 -0.106 0.000 1.977 36 N N 1.942 120.605 118.700 -0.062 0.000 2.434 36 N HA -0.084 4.656 4.740 0.000 0.000 0.268 36 N C 1.103 176.550 175.510 -0.105 0.000 1.256 36 N CA 0.301 53.305 53.050 -0.076 0.000 0.914 36 N CB 0.773 39.191 38.487 -0.115 0.000 1.088 36 N HN 0.278 nan 8.380 nan 0.000 0.478 37 Q N 4.189 123.963 119.800 -0.044 0.000 2.096 37 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 37 Q C 1.793 177.775 176.000 -0.030 0.000 0.982 37 Q CA 2.203 58.008 55.803 0.002 0.000 0.850 37 Q CB -0.073 28.715 28.738 0.083 0.000 0.901 37 Q HN 0.815 nan 8.270 nan 0.000 0.422 38 A N 0.539 123.344 122.820 -0.026 0.000 1.858 38 A HA -0.158 4.162 4.320 0.000 0.000 0.216 38 A C 2.295 179.855 177.584 -0.041 0.000 1.190 38 A CA 1.857 53.884 52.037 -0.017 0.000 0.617 38 A CB -1.225 17.773 19.000 -0.004 0.000 0.827 38 A HN 0.565 nan 8.150 nan 0.000 0.443 39 A N -0.424 122.357 122.820 -0.066 0.000 1.902 39 A HA -0.038 4.282 4.320 0.000 0.000 0.217 39 A C 2.193 179.685 177.584 -0.154 0.000 1.181 39 A CA 1.532 53.536 52.037 -0.056 0.000 0.623 39 A CB -0.616 18.340 19.000 -0.074 0.000 0.818 39 A HN 0.476 nan 8.150 nan 0.000 0.443 40 L N -0.891 120.162 121.223 -0.284 0.000 2.093 40 L HA -0.237 4.103 4.340 0.000 0.000 0.208 40 L C 2.873 179.516 176.870 -0.379 0.000 1.085 40 L CA 1.481 56.009 54.840 -0.520 0.000 0.755 40 L CB -0.574 40.834 42.059 -1.086 0.000 0.904 40 L HN 0.500 nan 8.230 nan 0.000 0.435 41 Q N -0.340 119.357 119.800 -0.172 0.000 2.119 41 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 41 Q C 2.361 178.352 176.000 -0.015 0.000 0.972 41 Q CA 1.459 57.283 55.803 0.034 0.000 0.847 41 Q CB -0.181 28.612 28.738 0.091 0.000 0.903 41 Q HN 0.547 nan 8.270 nan 0.000 0.433 42 A N 0.173 122.962 122.820 -0.052 0.000 1.970 42 A HA -0.032 4.289 4.320 0.000 0.000 0.216 42 A C 2.069 179.603 177.584 -0.084 0.000 1.170 42 A CA 0.655 52.662 52.037 -0.050 0.000 0.645 42 A CB -0.238 18.741 19.000 -0.035 0.000 0.816 42 A HN 0.246 nan 8.150 nan 0.000 0.447 43 V N 0.160 119.996 119.914 -0.130 0.000 3.306 43 V HA 0.161 4.281 4.120 0.000 0.000 0.264 43 V C 1.393 177.394 176.094 -0.154 0.000 1.149 43 V CA 0.765 62.965 62.300 -0.167 0.000 1.143 43 V CB -0.707 30.980 31.823 -0.227 0.000 0.767 43 V HN 0.492 nan 8.190 nan 0.000 0.476 44 G N -0.346 108.378 108.800 -0.127 0.000 2.340 44 G HA2 0.404 4.364 3.960 0.000 0.000 0.245 44 G HA3 0.404 4.364 3.960 0.000 0.000 0.245 44 G C 1.057 175.919 174.900 -0.063 0.000 1.294 44 G CA 0.375 45.419 45.100 -0.093 0.000 0.896 44 G HN 1.296 nan 8.290 nan 0.000 0.522 45 G N 1.286 110.050 108.800 -0.062 0.000 2.143 45 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 45 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 45 G C 1.074 175.947 174.900 -0.045 0.000 0.991 45 G CA 1.338 46.413 45.100 -0.042 0.000 0.689 45 G HN 1.765 nan 8.290 nan 0.000 0.522 46 T N -3.326 111.191 114.554 -0.061 0.000 3.022 46 T HA 0.463 4.813 4.350 0.000 0.000 0.250 46 T C 2.342 177.013 174.700 -0.047 0.000 1.060 46 T CA 1.582 63.650 62.100 -0.054 0.000 1.013 46 T CB 0.591 69.416 68.868 -0.071 0.000 0.982 46 T HN 2.117 nan 8.240 nan 0.000 0.508 47 G N 1.638 110.406 108.800 -0.053 0.000 2.176 47 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 47 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 47 G C 0.030 174.906 174.900 -0.041 0.000 0.979 47 G CA 0.027 45.103 45.100 -0.041 0.000 0.641 47 G HN 0.656 nan 8.290 nan 0.000 0.530 48 I N 1.979 122.514 120.570 -0.059 0.000 2.471 48 I HA 0.166 4.336 4.170 0.000 0.000 0.286 48 I C 0.243 176.321 176.117 -0.066 0.000 1.079 48 I CA -0.761 60.510 61.300 -0.049 0.000 1.398 48 I CB 0.510 38.460 38.000 -0.084 0.000 1.403 48 I HN 0.046 nan 8.210 nan 0.000 0.530 49 N N 5.835 124.523 118.700 -0.020 0.000 2.513 49 N HA 0.223 4.963 4.740 0.000 0.000 0.268 49 N C -0.673 174.837 175.510 0.001 0.000 1.180 49 N CA -0.102 52.939 53.050 -0.015 0.000 0.948 49 N CB 1.761 40.260 38.487 0.019 0.000 1.083 49 N HN 0.210 nan 8.380 nan 0.000 0.455 50 V N 2.092 121.982 119.914 -0.040 0.000 2.540 50 V HA 0.315 4.435 4.120 0.000 0.000 0.302 50 V C 0.033 176.183 176.094 0.093 0.000 1.035 50 V CA -0.844 61.446 62.300 -0.017 0.000 0.873 50 V CB 2.134 33.846 31.823 -0.185 0.000 0.992 50 V HN 0.280 nan 8.190 nan 0.000 0.428 51 V N 5.384 125.351 119.914 0.087 0.000 2.347 51 V HA 0.444 4.564 4.120 0.000 0.000 0.280 51 V C -0.161 175.975 176.094 0.070 0.000 1.021 51 V CA -0.507 61.847 62.300 0.089 0.000 0.847 51 V CB 1.761 33.544 31.823 -0.066 0.000 0.990 51 V HN 0.620 nan 8.190 nan 0.000 0.444 52 V N 5.337 125.350 119.914 0.166 0.000 2.459 52 V HA 0.903 5.023 4.120 0.000 0.000 0.295 52 V C 0.521 176.702 176.094 0.145 0.000 1.029 52 V CA 0.077 62.478 62.300 0.167 0.000 0.874 52 V CB 1.662 33.659 31.823 0.289 0.000 0.985 52 V HN 0.899 nan 8.190 nan 0.000 0.438 53 G N 4.410 113.271 108.800 0.103 0.000 2.410 53 G HA2 0.698 4.658 3.960 0.000 0.000 0.330 53 G HA3 0.698 4.658 3.960 0.000 0.000 0.330 53 G C -0.576 174.431 174.900 0.178 0.000 1.142 53 G CA -0.278 44.870 45.100 0.080 0.000 0.902 53 G HN 1.370 nan 8.290 nan 0.000 0.491 54 A N 3.233 126.053 122.820 -0.001 0.000 2.253 54 A HA 0.727 5.047 4.320 0.000 0.000 0.316 54 A C -1.955 175.595 177.584 -0.057 0.000 1.327 54 A CA -1.464 50.491 52.037 -0.136 0.000 0.917 54 A CB 0.717 19.323 19.000 -0.658 0.000 1.162 54 A HN 0.534 nan 8.150 nan 0.000 0.535 55 P HA 0.006 nan 4.420 nan 0.000 0.269 55 P C 0.173 177.461 177.300 -0.021 0.000 1.217 55 P CA -0.145 62.980 63.100 0.041 0.000 0.783 55 P CB 0.684 32.433 31.700 0.083 0.000 0.898 56 N N 1.362 120.050 118.700 -0.019 0.000 2.205 56 N HA -0.170 4.570 4.740 0.000 0.000 0.186 56 N C 1.215 176.695 175.510 -0.051 0.000 1.015 56 N CA 1.481 54.501 53.050 -0.050 0.000 0.862 56 N CB -0.740 37.720 38.487 -0.044 0.000 0.986 56 N HN 0.594 nan 8.380 nan 0.000 0.429 57 D N 0.256 120.641 120.400 -0.026 0.000 2.348 57 D HA -0.079 4.561 4.640 0.000 0.000 0.216 57 D C 1.498 177.783 176.300 -0.025 0.000 0.970 57 D CA 0.626 54.613 54.000 -0.021 0.000 0.889 57 D CB -0.263 40.537 40.800 -0.001 0.000 0.912 57 D HN 0.292 nan 8.370 nan 0.000 0.524 58 V N -2.809 117.082 119.914 -0.038 0.000 3.621 58 V HA 0.141 4.261 4.120 0.000 0.000 0.285 58 V C 2.131 178.155 176.094 -0.116 0.000 1.346 58 V CA -0.217 62.051 62.300 -0.053 0.000 1.104 58 V CB -0.341 31.466 31.823 -0.026 0.000 0.913 58 V HN -0.105 nan 8.190 nan 0.000 0.432 59 L N 1.496 122.642 121.223 -0.127 0.000 2.013 59 L HA -0.121 4.219 4.340 0.000 0.000 0.212 59 L C 2.849 179.643 176.870 -0.127 0.000 1.073 59 L CA 2.523 57.272 54.840 -0.152 0.000 0.753 59 L CB -1.060 40.914 42.059 -0.142 0.000 0.890 59 L HN 0.419 nan 8.230 nan 0.000 0.432 60 S N -0.577 115.065 115.700 -0.096 0.000 2.370 60 S HA -0.229 4.241 4.470 0.000 0.000 0.226 60 S C 1.839 176.398 174.600 -0.069 0.000 1.033 60 S CA 1.522 59.675 58.200 -0.078 0.000 1.011 60 S CB -0.492 62.672 63.200 -0.060 0.000 0.852 60 S HN 0.502 nan 8.310 nan 0.000 0.457 61 N N 1.528 120.191 118.700 -0.062 0.000 2.142 61 N HA 0.030 4.770 4.740 0.000 0.000 0.186 61 N C 1.542 177.016 175.510 -0.060 0.000 1.023 61 N CA 1.112 54.135 53.050 -0.045 0.000 0.852 61 N CB -0.488 37.987 38.487 -0.020 0.000 0.998 61 N HN 0.361 nan 8.380 nan 0.000 0.424 62 L N -0.232 120.928 121.223 -0.105 0.000 2.141 62 L HA -0.038 4.302 4.340 0.000 0.000 0.209 62 L C 2.320 179.124 176.870 -0.111 0.000 1.094 62 L CA 1.140 55.902 54.840 -0.131 0.000 0.763 62 L CB -0.481 41.432 42.059 -0.243 0.000 0.908 62 L HN 0.173 nan 8.230 nan 0.000 0.437 63 A N -0.062 122.691 122.820 -0.111 0.000 1.898 63 A HA 0.024 4.344 4.320 0.000 0.000 0.214 63 A C 2.511 180.053 177.584 -0.069 0.000 1.183 63 A CA 1.271 53.248 52.037 -0.100 0.000 0.622 63 A CB -0.481 18.454 19.000 -0.108 0.000 0.824 63 A HN 0.340 nan 8.150 nan 0.000 0.444 64 A N -1.298 121.488 122.820 -0.058 0.000 1.929 64 A HA 0.203 4.523 4.320 0.000 0.000 0.216 64 A C 1.433 178.999 177.584 -0.029 0.000 1.176 64 A CA 1.497 53.510 52.037 -0.040 0.000 0.628 64 A CB -0.318 18.661 19.000 -0.035 0.000 0.816 64 A HN 0.582 nan 8.150 nan 0.000 0.444 65 S N -0.802 114.882 115.700 -0.027 0.000 2.756 65 S HA 0.473 4.943 4.470 0.000 0.000 0.303 65 S C -2.097 172.498 174.600 -0.009 0.000 1.135 65 S CA -1.403 56.789 58.200 -0.013 0.000 1.066 65 S CB 1.619 64.817 63.200 -0.005 0.000 1.008 65 S HN 0.113 nan 8.310 nan 0.000 0.482 66 P HA -0.044 nan 4.420 nan 0.000 0.220 66 P C 1.250 178.559 177.300 0.014 0.000 1.148 66 P CA 0.953 64.054 63.100 0.001 0.000 0.803 66 P CB 0.087 31.790 31.700 0.005 0.000 0.782 67 A N 0.807 123.635 122.820 0.014 0.000 1.898 67 A HA -0.002 4.318 4.320 0.000 0.000 0.216 67 A C 2.503 180.108 177.584 0.035 0.000 1.181 67 A CA 1.902 53.952 52.037 0.021 0.000 0.620 67 A CB -1.468 17.541 19.000 0.015 0.000 0.819 67 A HN 0.221 nan 8.150 nan 0.000 0.442 68 A N -0.143 122.697 122.820 0.033 0.000 1.972 68 A HA 0.169 4.489 4.320 0.000 0.000 0.219 68 A C 2.442 180.082 177.584 0.093 0.000 1.169 68 A CA 1.970 54.040 52.037 0.055 0.000 0.635 68 A CB -0.850 18.171 19.000 0.034 0.000 0.810 68 A HN 0.994 nan 8.150 nan 0.000 0.446 69 A N -0.208 122.647 122.820 0.059 0.000 1.898 69 A HA 0.226 4.546 4.320 0.000 0.000 0.216 69 A C 2.467 180.130 177.584 0.133 0.000 1.181 69 A CA 1.825 53.907 52.037 0.075 0.000 0.620 69 A CB -0.894 18.112 19.000 0.009 0.000 0.819 69 A HN 1.005 nan 8.150 nan 0.000 0.442 70 A N -0.987 121.884 122.820 0.083 0.000 1.969 70 A HA -0.056 4.264 4.320 0.000 0.000 0.218 70 A C 2.440 180.069 177.584 0.075 0.000 1.169 70 A CA 2.007 54.085 52.037 0.069 0.000 0.635 70 A CB -0.772 18.251 19.000 0.037 0.000 0.810 70 A HN 0.504 nan 8.150 nan 0.000 0.445 71 S N -2.033 113.718 115.700 0.085 0.000 2.371 71 S HA -0.174 4.296 4.470 0.000 0.000 0.224 71 S C 1.634 176.286 174.600 0.087 0.000 1.029 71 S CA 1.396 59.635 58.200 0.066 0.000 0.978 71 S CB -0.448 62.789 63.200 0.062 0.000 0.833 71 S HN 0.737 nan 8.310 nan 0.000 0.466 72 W N 1.669 122.957 121.300 -0.020 0.000 2.355 72 W HA -0.115 4.545 4.660 -0.000 0.000 0.309 72 W C 2.003 178.504 176.519 -0.030 0.000 1.206 72 W CA 1.501 58.834 57.345 -0.020 0.000 1.284 72 W CB -0.561 28.885 29.460 -0.023 0.000 1.145 72 W HN 0.075 nan 8.180 nan 0.000 0.502 73 V N 0.973 121.033 119.914 0.243 0.000 2.407 73 V HA -0.317 3.803 4.120 0.000 0.000 0.248 73 V C 2.394 178.440 176.094 -0.080 0.000 1.055 73 V CA 2.326 64.675 62.300 0.082 0.000 1.049 73 V CB -0.930 30.963 31.823 0.118 0.000 0.662 73 V HN 0.185 nan 8.190 nan 0.000 0.455 74 K N 0.004 120.373 120.400 -0.051 0.000 2.025 74 K HA -0.148 4.172 4.320 0.000 0.000 0.207 74 K C 2.280 178.800 176.600 -0.134 0.000 1.049 74 K CA 1.821 58.062 56.287 -0.076 0.000 0.933 74 K CB -0.138 32.335 32.500 -0.045 0.000 0.714 74 K HN 0.459 nan 8.250 nan 0.000 0.438 75 S N 0.964 116.566 115.700 -0.164 0.000 2.436 75 S HA 0.012 4.482 4.470 0.000 0.000 0.228 75 S C 1.210 175.675 174.600 -0.226 0.000 1.014 75 S CA 0.835 58.919 58.200 -0.193 0.000 0.950 75 S CB -0.043 63.055 63.200 -0.171 0.000 0.784 75 S HN 0.385 nan 8.310 nan 0.000 0.504 76 N N 0.115 118.595 118.700 -0.367 0.000 2.227 76 N HA 0.253 4.993 4.740 0.000 0.000 0.196 76 N C 0.730 176.146 175.510 -0.157 0.000 1.142 76 N CA 0.293 53.143 53.050 -0.332 0.000 0.887 76 N CB 0.505 38.404 38.487 -0.979 0.000 1.022 76 N HN 0.302 nan 8.380 nan 0.000 0.500 77 I N 0.788 121.215 120.570 -0.237 0.000 3.534 77 I HA 0.073 4.243 4.170 0.000 0.000 0.251 77 I C 1.937 178.044 176.117 -0.016 0.000 1.136 77 I CA 0.493 61.611 61.300 -0.304 0.000 1.475 77 I CB -1.062 36.666 38.000 -0.453 0.000 1.526 77 I HN -0.080 nan 8.210 nan 0.000 0.454 78 Q N 1.305 121.067 119.800 -0.063 0.000 2.234 78 Q HA -0.087 4.254 4.340 0.000 0.000 0.206 78 Q C 2.088 178.052 176.000 -0.061 0.000 0.980 78 Q CA 1.662 57.450 55.803 -0.025 0.000 0.869 78 Q CB -0.146 28.565 28.738 -0.045 0.000 0.912 78 Q HN 0.517 nan 8.270 nan 0.000 0.436 79 A N -0.111 122.601 122.820 -0.179 0.000 2.209 79 A HA -0.094 4.226 4.320 0.000 0.000 0.212 79 A C 0.046 177.269 177.584 -0.602 0.000 1.158 79 A CA 0.656 52.435 52.037 -0.430 0.000 0.742 79 A CB -0.032 18.587 19.000 -0.635 0.000 0.790 79 A HN 0.330 nan 8.150 nan 0.000 0.472 80 Y N -0.551 119.805 120.300 0.093 0.000 2.658 80 Y HA 0.276 4.826 4.550 -0.000 0.000 0.362 80 Y C -1.682 174.300 175.900 0.137 0.000 1.017 80 Y CA -2.336 55.830 58.100 0.110 0.000 1.134 80 Y CB 0.684 39.232 38.460 0.146 0.000 1.144 80 Y HN 0.176 nan 8.280 nan 0.000 0.655 81 P HA -0.167 nan 4.420 nan 0.000 0.221 81 P C 0.652 178.012 177.300 0.099 0.000 1.145 81 P CA 1.357 64.534 63.100 0.129 0.000 0.795 81 P CB 0.510 32.247 31.700 0.061 0.000 0.775 82 K N -0.556 119.889 120.400 0.075 0.000 2.418 82 K HA 0.101 4.421 4.320 0.000 0.000 0.195 82 K C 0.598 177.173 176.600 -0.041 0.000 1.035 82 K CA 0.072 56.371 56.287 0.020 0.000 1.003 82 K CB 0.055 32.563 32.500 0.014 0.000 0.793 82 K HN 0.019 nan 8.250 nan 0.000 0.494 83 V N 1.855 121.713 119.914 -0.093 0.000 2.530 83 V HA 0.017 4.137 4.120 0.000 0.000 0.282 83 V C 0.244 176.135 176.094 -0.339 0.000 1.048 83 V CA -0.248 61.838 62.300 -0.358 0.000 0.997 83 V CB 1.584 32.917 31.823 -0.816 0.000 0.987 83 V HN 0.054 nan 8.190 nan 0.000 0.477 84 S N 5.802 121.334 115.700 -0.280 0.000 3.869 84 S HA 0.370 4.840 4.470 0.000 0.000 0.241 84 S C -0.225 174.297 174.600 -0.130 0.000 1.363 84 S CA -0.292 57.835 58.200 -0.121 0.000 0.894 84 S CB -0.816 62.340 63.200 -0.074 0.000 1.519 84 S HN 0.445 nan 8.310 nan 0.000 0.470 85 F N 1.966 121.930 119.950 0.023 0.000 2.529 85 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 85 F C 1.562 177.318 175.800 -0.073 0.000 1.102 85 F CA -0.236 57.753 58.000 -0.018 0.000 1.271 85 F CB 0.585 39.578 39.000 -0.012 0.000 1.120 85 F HN 0.350 nan 8.300 nan 0.000 0.579 86 R N 1.509 122.043 120.500 0.057 0.000 2.144 86 R HA 0.220 4.560 4.340 0.000 0.000 0.195 86 R C -0.916 175.171 176.300 -0.354 0.000 1.077 86 R CA 0.406 56.359 56.100 -0.245 0.000 1.120 86 R CB 0.388 30.456 30.300 -0.388 0.000 1.060 86 R HN 0.558 nan 8.270 nan 0.000 0.520 87 Y N -0.984 119.381 120.300 0.108 0.000 2.581 87 Y HA 0.475 5.025 4.550 0.000 0.000 0.345 87 Y C -0.939 174.996 175.900 0.059 0.000 1.036 87 Y CA -1.246 56.890 58.100 0.060 0.000 1.042 87 Y CB 2.145 40.625 38.460 0.032 0.000 1.289 87 Y HN -0.335 nan 8.280 nan 0.000 0.471 88 V N 1.701 121.745 119.914 0.217 0.000 2.334 88 V HA 0.232 4.353 4.120 0.000 0.000 0.281 88 V C -0.656 175.479 176.094 0.068 0.000 1.016 88 V CA -0.827 61.553 62.300 0.133 0.000 0.832 88 V CB 1.238 33.124 31.823 0.105 0.000 0.999 88 V HN 0.933 nan 8.190 nan 0.000 0.439 89 C N 7.095 126.412 119.300 0.027 0.000 2.225 89 C HA 0.514 4.974 4.460 0.000 0.000 0.328 89 C C 0.400 175.341 174.990 -0.082 0.000 1.187 89 C CA -0.432 58.560 59.018 -0.043 0.000 1.665 89 C CB -0.347 27.347 27.740 -0.078 0.000 2.253 89 C HN 0.672 nan 8.230 nan 0.000 0.497 90 V N 7.718 127.563 119.914 -0.114 0.000 2.370 90 V HA 0.603 4.723 4.120 0.000 0.000 0.257 90 V C 1.030 177.042 176.094 -0.137 0.000 1.064 90 V CA 1.258 63.454 62.300 -0.174 0.000 0.975 90 V CB -0.330 31.369 31.823 -0.208 0.000 1.067 90 V HN 1.400 nan 8.190 nan 0.000 0.485 91 G N 4.377 113.108 108.800 -0.115 0.000 2.705 91 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 91 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 91 G C -0.797 174.079 174.900 -0.040 0.000 1.285 91 G CA -0.347 44.704 45.100 -0.082 0.000 0.800 91 G HN 0.974 nan 8.290 nan 0.000 0.611 92 N N 0.758 119.452 118.700 -0.011 0.000 2.519 92 N HA 0.478 5.218 4.740 0.000 0.000 0.286 92 N C 0.242 175.751 175.510 -0.001 0.000 1.079 92 N CA 0.176 53.241 53.050 0.025 0.000 0.878 92 N CB 0.818 39.379 38.487 0.122 0.000 1.375 92 N HN 0.857 nan 8.380 nan 0.000 0.514 93 E N 0.447 120.644 120.200 -0.006 0.000 2.297 93 E HA -0.162 4.188 4.350 0.000 0.000 0.228 93 E C -0.630 175.940 176.600 -0.051 0.000 1.213 93 E CA 0.285 56.678 56.400 -0.011 0.000 0.712 93 E CB -1.310 28.387 29.700 -0.005 0.000 1.202 93 E HN 0.320 nan 8.360 nan 0.000 0.376 94 V N 0.247 120.107 119.914 -0.089 0.000 2.673 94 V HA 0.297 4.417 4.120 0.000 0.000 0.303 94 V C 0.851 176.812 176.094 -0.222 0.000 1.046 94 V CA 1.166 63.372 62.300 -0.157 0.000 1.126 94 V CB 1.115 32.817 31.823 -0.203 0.000 0.934 94 V HN 0.457 nan 8.190 nan 0.000 0.487 95 A N 3.572 126.270 122.820 -0.202 0.000 2.532 95 A HA 0.972 5.292 4.320 0.000 0.000 0.290 95 A C 0.411 177.877 177.584 -0.196 0.000 1.143 95 A CA 0.019 51.933 52.037 -0.205 0.000 0.728 95 A CB 1.361 20.299 19.000 -0.102 0.000 1.317 95 A HN 2.094 nan 8.150 nan 0.000 0.414 96 G N -0.086 108.613 108.800 -0.169 0.000 2.539 96 G HA2 0.122 4.082 3.960 0.000 0.000 0.256 96 G HA3 0.122 4.082 3.960 0.000 0.000 0.256 96 G C 1.222 176.029 174.900 -0.155 0.000 1.233 96 G CA 0.806 45.830 45.100 -0.126 0.000 0.936 96 G HN 2.155 nan 8.290 nan 0.000 0.571 97 G N -0.112 108.620 108.800 -0.113 0.000 2.471 97 G HA2 0.310 4.270 3.960 0.000 0.000 0.219 97 G HA3 0.310 4.270 3.960 0.000 0.000 0.219 97 G C 2.041 176.859 174.900 -0.137 0.000 1.125 97 G CA 2.442 47.477 45.100 -0.108 0.000 0.775 97 G HN 1.905 nan 8.290 nan 0.000 0.548 98 A N 1.114 123.842 122.820 -0.154 0.000 2.070 98 A HA -0.046 4.274 4.320 0.000 0.000 0.220 98 A C 2.596 180.047 177.584 -0.222 0.000 1.159 98 A CA 2.362 54.301 52.037 -0.163 0.000 0.656 98 A CB -0.961 17.950 19.000 -0.150 0.000 0.800 98 A HN 0.514 nan 8.150 nan 0.000 0.453 99 T N -2.115 112.244 114.554 -0.325 0.000 2.977 99 T HA -0.151 4.200 4.350 0.000 0.000 0.271 99 T C 1.734 176.269 174.700 -0.275 0.000 1.105 99 T CA 1.282 63.099 62.100 -0.471 0.000 1.116 99 T CB -0.423 67.850 68.868 -0.992 0.000 0.878 99 T HN 0.591 nan 8.240 nan 0.000 0.509 100 R N 1.129 121.519 120.500 -0.183 0.000 2.189 100 R HA 0.104 4.444 4.340 0.000 0.000 0.218 100 R C 1.964 178.197 176.300 -0.112 0.000 1.074 100 R CA 1.385 57.418 56.100 -0.111 0.000 0.991 100 R CB -0.348 29.902 30.300 -0.082 0.000 0.883 100 R HN 0.605 nan 8.270 nan 0.000 0.457 101 N N 0.196 118.815 118.700 -0.134 0.000 2.422 101 N HA 0.031 4.771 4.740 0.000 0.000 0.181 101 N C 1.417 176.833 175.510 -0.156 0.000 1.080 101 N CA -0.059 52.912 53.050 -0.132 0.000 0.893 101 N CB 0.206 38.616 38.487 -0.127 0.000 0.973 101 N HN 0.080 nan 8.380 nan 0.000 0.456 102 L N 0.542 121.663 121.223 -0.170 0.000 1.944 102 L HA -0.250 4.090 4.340 0.000 0.000 0.218 102 L C 2.080 178.817 176.870 -0.222 0.000 1.075 102 L CA 1.469 56.200 54.840 -0.181 0.000 0.767 102 L CB -0.582 41.386 42.059 -0.153 0.000 0.890 102 L HN 0.079 nan 8.230 nan 0.000 0.434 103 V N -0.271 119.516 119.914 -0.211 0.000 2.287 103 V HA -0.193 3.927 4.120 0.000 0.000 0.248 103 V C -0.251 175.646 176.094 -0.327 0.000 1.053 103 V CA 2.090 64.199 62.300 -0.318 0.000 1.027 103 V CB -1.711 29.988 31.823 -0.207 0.000 0.646 103 V HN 0.345 nan 8.190 nan 0.000 0.447 104 P HA -0.159 nan 4.420 nan 0.000 0.215 104 P C 1.737 178.931 177.300 -0.177 0.000 1.153 104 P CA 2.083 65.088 63.100 -0.159 0.000 0.853 104 P CB -0.158 31.474 31.700 -0.112 0.000 0.788 105 A N -1.026 121.677 122.820 -0.195 0.000 1.902 105 A HA -0.195 4.125 4.320 0.000 0.000 0.217 105 A C 2.196 179.644 177.584 -0.228 0.000 1.181 105 A CA 1.864 53.781 52.037 -0.200 0.000 0.623 105 A CB -1.450 17.422 19.000 -0.213 0.000 0.818 105 A HN 0.098 nan 8.150 nan 0.000 0.443 106 M N -0.937 118.474 119.600 -0.316 0.000 2.117 106 M HA -0.160 4.320 4.480 0.000 0.000 0.262 106 M C 2.188 178.312 176.300 -0.293 0.000 1.065 106 M CA 1.678 56.758 55.300 -0.366 0.000 1.114 106 M CB -0.352 31.861 32.600 -0.644 0.000 1.361 106 M HN 0.336 nan 8.290 nan 0.000 0.408 107 K N 0.187 120.360 120.400 -0.377 0.000 2.026 107 K HA -0.134 4.186 4.320 0.000 0.000 0.208 107 K C 1.733 178.373 176.600 0.067 0.000 1.048 107 K CA 1.366 57.610 56.287 -0.072 0.000 0.929 107 K CB -0.172 32.281 32.500 -0.079 0.000 0.713 107 K HN 0.268 nan 8.250 nan 0.000 0.439 108 N N 0.373 119.061 118.700 -0.019 0.000 2.188 108 N HA -0.121 4.619 4.740 0.000 0.000 0.184 108 N C 1.795 177.317 175.510 0.020 0.000 1.018 108 N CA 0.915 53.966 53.050 0.001 0.000 0.858 108 N CB -0.322 38.143 38.487 -0.037 0.000 0.989 108 N HN -0.047 nan 8.380 nan 0.000 0.426 109 V N 1.180 121.092 119.914 -0.004 0.000 2.358 109 V HA -0.196 3.924 4.120 0.000 0.000 0.246 109 V C 2.314 178.463 176.094 0.091 0.000 1.047 109 V CA 1.433 63.743 62.300 0.016 0.000 1.035 109 V CB -0.707 31.076 31.823 -0.067 0.000 0.658 109 V HN 0.483 nan 8.190 nan 0.000 0.452 110 H N 0.729 119.839 119.070 0.067 0.000 2.353 110 H HA -0.144 4.412 4.556 0.000 0.000 0.300 110 H C 2.278 177.659 175.328 0.089 0.000 1.090 110 H CA 1.925 58.046 56.048 0.122 0.000 1.327 110 H CB -0.225 29.697 29.762 0.268 0.000 1.383 110 H HN 0.435 nan 8.280 nan 0.000 0.508 111 G N 0.112 108.941 108.800 0.048 0.000 2.418 111 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 111 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 111 G C 1.946 176.818 174.900 -0.047 0.000 1.158 111 G CA 0.998 46.087 45.100 -0.019 0.000 0.771 111 G HN 0.562 nan 8.290 nan 0.000 0.545 112 A N 0.432 123.246 122.820 -0.009 0.000 1.930 112 A HA 0.136 4.456 4.320 0.000 0.000 0.217 112 A C 2.432 180.005 177.584 -0.019 0.000 1.175 112 A CA 1.156 53.194 52.037 0.002 0.000 0.627 112 A CB -0.351 18.673 19.000 0.040 0.000 0.815 112 A HN 0.356 nan 8.150 nan 0.000 0.443 113 L N -0.629 120.569 121.223 -0.042 0.000 2.027 113 L HA -0.151 4.189 4.340 0.000 0.000 0.206 113 L C 2.547 179.372 176.870 -0.075 0.000 1.074 113 L CA 1.150 55.957 54.840 -0.055 0.000 0.745 113 L CB -0.568 41.457 42.059 -0.058 0.000 0.898 113 L HN 0.241 nan 8.230 nan 0.000 0.433 114 V N 0.165 119.984 119.914 -0.158 0.000 2.392 114 V HA -0.310 3.810 4.120 0.000 0.000 0.249 114 V C 2.717 178.779 176.094 -0.054 0.000 1.059 114 V CA 1.811 64.034 62.300 -0.129 0.000 1.051 114 V CB -0.970 30.721 31.823 -0.220 0.000 0.658 114 V HN 0.500 nan 8.190 nan 0.000 0.455 115 A N -0.217 122.574 122.820 -0.048 0.000 2.019 115 A HA 0.015 4.335 4.320 0.000 0.000 0.219 115 A C 2.177 179.757 177.584 -0.006 0.000 1.164 115 A CA 1.739 53.765 52.037 -0.019 0.000 0.644 115 A CB -0.457 18.535 19.000 -0.013 0.000 0.805 115 A HN 0.606 nan 8.150 nan 0.000 0.449 116 A N -1.968 120.849 122.820 -0.005 0.000 2.275 116 A HA 0.439 4.759 4.320 0.000 0.000 0.212 116 A C 1.692 179.290 177.584 0.025 0.000 1.201 116 A CA 1.061 53.102 52.037 0.008 0.000 0.843 116 A CB -0.802 18.202 19.000 0.006 0.000 0.873 116 A HN 1.813 nan 8.150 nan 0.000 0.492 117 G N -0.957 107.859 108.800 0.027 0.000 2.143 117 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 117 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 117 G C 0.439 175.406 174.900 0.112 0.000 0.981 117 G CA 0.444 45.574 45.100 0.051 0.000 0.665 117 G HN 0.544 nan 8.290 nan 0.000 0.528 118 L N 0.900 122.185 121.223 0.103 0.000 2.848 118 L HA 0.347 4.687 4.340 0.000 0.000 0.240 118 L C 2.330 179.238 176.870 0.063 0.000 1.232 118 L CA 0.367 55.300 54.840 0.155 0.000 1.031 118 L CB 0.100 42.193 42.059 0.055 0.000 1.338 118 L HN 0.231 nan 8.230 nan 0.000 0.509 119 G N -0.207 108.650 108.800 0.094 0.000 2.535 119 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 119 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 119 G C 1.427 176.379 174.900 0.087 0.000 1.122 119 G CA 0.464 45.588 45.100 0.039 0.000 0.769 119 G HN 0.637 nan 8.290 nan 0.000 0.549 120 H N -0.246 118.853 119.070 0.049 0.000 2.529 120 H HA 0.142 4.699 4.556 0.001 0.000 0.277 120 H C 0.782 176.157 175.328 0.078 0.000 0.999 120 H CA -0.201 55.883 56.048 0.060 0.000 1.256 120 H CB -0.291 29.499 29.762 0.047 0.000 1.402 120 H HN 0.240 nan 8.280 nan 0.000 0.566 121 I N 3.390 123.670 120.570 -0.484 0.000 2.363 121 I HA 0.041 4.212 4.170 0.000 0.000 0.292 121 I C 0.040 176.159 176.117 0.003 0.000 1.075 121 I CA -0.324 60.808 61.300 -0.280 0.000 1.333 121 I CB 0.630 38.451 38.000 -0.299 0.000 1.415 121 I HN -0.128 nan 8.210 nan 0.000 0.502 122 K N 5.641 126.129 120.400 0.146 0.000 2.270 122 K HA 0.374 4.694 4.320 0.000 0.000 0.276 122 K C -0.454 176.295 176.600 0.248 0.000 1.023 122 K CA -0.475 55.960 56.287 0.247 0.000 0.955 122 K CB 1.682 34.386 32.500 0.340 0.000 0.975 122 K HN 0.257 nan 8.250 nan 0.000 0.471 123 V N 2.160 122.204 119.914 0.217 0.000 2.427 123 V HA 0.387 4.507 4.120 0.000 0.000 0.286 123 V C 0.639 176.824 176.094 0.152 0.000 1.034 123 V CA -0.341 62.073 62.300 0.191 0.000 0.893 123 V CB 1.519 33.500 31.823 0.263 0.000 0.982 123 V HN 0.905 nan 8.190 nan 0.000 0.452 124 T N 2.680 117.265 114.554 0.052 0.000 2.647 124 T HA 0.613 4.963 4.350 0.000 0.000 0.295 124 T C -0.879 173.791 174.700 -0.050 0.000 1.126 124 T CA -0.146 61.948 62.100 -0.010 0.000 1.040 124 T CB 2.217 70.998 68.868 -0.145 0.000 1.472 124 T HN 0.776 nan 8.240 nan 0.000 0.500 125 T N 0.166 114.677 114.554 -0.072 0.000 2.883 125 T HA 0.652 5.002 4.350 0.000 0.000 0.301 125 T C -1.513 173.135 174.700 -0.086 0.000 1.158 125 T CA -0.424 61.631 62.100 -0.076 0.000 1.007 125 T CB 1.623 70.453 68.868 -0.064 0.000 1.186 125 T HN 0.562 nan 8.240 nan 0.000 0.499 126 S N 1.829 117.487 115.700 -0.070 0.000 2.449 126 S HA 0.719 5.189 4.470 0.000 0.000 0.310 126 S C -0.412 174.171 174.600 -0.028 0.000 1.096 126 S CA -0.558 57.603 58.200 -0.066 0.000 1.095 126 S CB 0.204 63.374 63.200 -0.049 0.000 1.007 126 S HN 0.820 nan 8.310 nan 0.000 0.474 127 V N 2.608 122.505 119.914 -0.027 0.000 2.815 127 V HA 0.816 4.936 4.120 0.000 0.000 0.314 127 V C 0.270 176.412 176.094 0.079 0.000 1.064 127 V CA -0.879 61.447 62.300 0.044 0.000 0.952 127 V CB 1.482 33.358 31.823 0.089 0.000 1.020 127 V HN 0.748 nan 8.190 nan 0.000 0.439 128 S N 1.332 117.106 115.700 0.124 0.000 2.601 128 S HA 0.220 4.690 4.470 0.000 0.000 0.271 128 S C 1.108 175.866 174.600 0.263 0.000 1.305 128 S CA 0.228 58.516 58.200 0.147 0.000 1.022 128 S CB 1.310 64.565 63.200 0.092 0.000 0.940 128 S HN 1.061 nan 8.310 nan 0.000 0.525 129 Q N 2.787 122.744 119.800 0.263 0.000 2.364 129 Q HA -0.005 4.335 4.340 0.000 0.000 0.207 129 Q C 1.701 177.759 176.000 0.097 0.000 0.970 129 Q CA 1.298 57.277 55.803 0.294 0.000 0.888 129 Q CB -0.440 28.422 28.738 0.207 0.000 0.951 129 Q HN 0.735 nan 8.270 nan 0.000 0.469 130 A N 2.220 125.085 122.820 0.075 0.000 2.121 130 A HA -0.062 4.258 4.320 0.000 0.000 0.218 130 A C 2.077 179.679 177.584 0.029 0.000 1.154 130 A CA 0.964 53.012 52.037 0.018 0.000 0.679 130 A CB -0.808 18.198 19.000 0.010 0.000 0.795 130 A HN 0.671 nan 8.150 nan 0.000 0.458 131 I N -3.174 117.435 120.570 0.066 0.000 3.291 131 I HA 0.187 4.357 4.170 0.000 0.000 0.279 131 I C 0.102 176.256 176.117 0.062 0.000 1.294 131 I CA 0.056 61.389 61.300 0.055 0.000 1.428 131 I CB -0.211 37.806 38.000 0.029 0.000 1.070 131 I HN 0.012 nan 8.210 nan 0.000 0.478 132 L N 2.353 123.559 121.223 -0.028 0.000 2.313 132 L HA 0.307 4.647 4.340 0.000 0.000 0.282 132 L C 1.554 178.416 176.870 -0.013 0.000 1.092 132 L CA -0.125 54.659 54.840 -0.093 0.000 0.831 132 L CB 1.395 43.304 42.059 -0.250 0.000 1.159 132 L HN 0.226 nan 8.230 nan 0.000 0.442 133 G N 3.534 112.325 108.800 -0.014 0.000 2.453 133 G HA2 0.085 4.045 3.960 0.000 0.000 0.215 133 G HA3 0.085 4.045 3.960 0.000 0.000 0.215 133 G C 0.377 175.261 174.900 -0.027 0.000 1.147 133 G CA 0.269 45.363 45.100 -0.009 0.000 0.802 133 G HN 0.354 nan 8.290 nan 0.000 0.535 134 V N 0.648 120.524 119.914 -0.063 0.000 2.623 134 V HA 0.451 4.571 4.120 0.000 0.000 0.304 134 V C -0.219 175.817 176.094 -0.096 0.000 1.054 134 V CA -0.750 61.472 62.300 -0.130 0.000 0.882 134 V CB 1.621 33.352 31.823 -0.155 0.000 1.002 134 V HN 0.366 nan 8.190 nan 0.000 0.424 135 F N 1.530 121.407 119.950 -0.123 0.000 2.778 135 F HA 0.555 5.082 4.527 0.000 0.000 0.314 135 F C 0.667 176.406 175.800 -0.102 0.000 1.073 135 F CA -0.186 57.738 58.000 -0.127 0.000 1.218 135 F CB 0.503 39.443 39.000 -0.100 0.000 1.037 135 F HN 0.375 nan 8.300 nan 0.000 0.594 136 S N 3.704 118.966 115.700 -0.731 0.000 2.605 136 S HA 0.601 5.071 4.470 0.000 0.000 0.308 136 S C -2.675 171.719 174.600 -0.344 0.000 1.113 136 S CA -1.280 56.634 58.200 -0.477 0.000 1.049 136 S CB 0.858 63.700 63.200 -0.596 0.000 1.001 136 S HN 0.125 nan 8.310 nan 0.000 0.480 137 P HA 0.399 nan 4.420 nan 0.000 0.279 137 P C -2.420 174.783 177.300 -0.161 0.000 1.252 137 P CA -1.547 61.454 63.100 -0.166 0.000 0.811 137 P CB 0.488 32.132 31.700 -0.095 0.000 1.035 138 P HA -0.189 nan 4.420 nan 0.000 0.216 138 P C 1.680 178.942 177.300 -0.062 0.000 1.150 138 P CA 1.877 64.894 63.100 -0.139 0.000 0.843 138 P CB -0.305 31.257 31.700 -0.231 0.000 0.787 139 S N -1.049 114.629 115.700 -0.037 0.000 2.469 139 S HA -0.047 4.423 4.470 0.000 0.000 0.238 139 S C 1.736 176.317 174.600 -0.032 0.000 0.998 139 S CA 1.058 59.256 58.200 -0.004 0.000 0.957 139 S CB -0.987 62.233 63.200 0.034 0.000 0.764 139 S HN 0.147 nan 8.310 nan 0.000 0.514 140 A N 0.976 123.757 122.820 -0.066 0.000 2.430 140 A HA 0.634 4.954 4.320 0.000 0.000 0.243 140 A C 1.125 178.642 177.584 -0.113 0.000 1.254 140 A CA -0.015 51.973 52.037 -0.083 0.000 0.914 140 A CB -0.611 18.334 19.000 -0.090 0.000 0.998 140 A HN 0.576 nan 8.150 nan 0.000 0.515 141 G N 0.362 109.090 108.800 -0.120 0.000 2.178 141 G HA2 0.379 4.339 3.960 0.000 0.000 0.244 141 G HA3 0.379 4.339 3.960 0.000 0.000 0.244 141 G C -0.110 174.649 174.900 -0.234 0.000 1.213 141 G CA 0.740 45.736 45.100 -0.173 0.000 0.912 141 G HN 0.318 nan 8.290 nan 0.000 0.474 142 S N 0.481 116.020 115.700 -0.269 0.000 2.537 142 S HA 0.566 5.036 4.470 0.000 0.000 0.270 142 S C -0.910 173.533 174.600 -0.263 0.000 1.142 142 S CA -0.583 57.450 58.200 -0.278 0.000 0.870 142 S CB 1.199 64.322 63.200 -0.128 0.000 1.112 142 S HN 0.417 nan 8.310 nan 0.000 0.466 143 F N 2.364 122.267 119.950 -0.080 0.000 2.380 143 F HA 0.400 4.927 4.527 -0.000 0.000 0.325 143 F C 1.769 177.514 175.800 -0.090 0.000 1.136 143 F CA -0.731 57.189 58.000 -0.134 0.000 1.171 143 F CB 0.356 39.246 39.000 -0.185 0.000 1.230 143 F HN 0.626 nan 8.300 nan 0.000 0.554 144 T N -1.304 113.321 114.554 0.118 0.000 2.701 144 T HA 0.291 4.641 4.350 0.000 0.000 0.303 144 T C 1.384 176.112 174.700 0.047 0.000 1.030 144 T CA -0.227 61.904 62.100 0.052 0.000 1.010 144 T CB 0.570 69.458 68.868 0.032 0.000 1.007 144 T HN 0.669 nan 8.240 nan 0.000 0.532 145 G N -0.751 108.069 108.800 0.034 0.000 2.421 145 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 145 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 145 G C 1.332 176.246 174.900 0.023 0.000 1.171 145 G CA 0.886 46.006 45.100 0.032 0.000 0.775 145 G HN 0.935 nan 8.290 nan 0.000 0.543 146 E N 0.517 120.738 120.200 0.034 0.000 2.051 146 E HA -0.091 4.259 4.350 0.000 0.000 0.192 146 E C 2.789 179.425 176.600 0.060 0.000 0.991 146 E CA 1.114 57.556 56.400 0.068 0.000 0.799 146 E CB -0.269 29.484 29.700 0.089 0.000 0.748 146 E HN 0.315 nan 8.360 nan 0.000 0.449 147 A N 1.264 124.058 122.820 -0.044 0.000 1.902 147 A HA -0.106 4.214 4.320 0.000 0.000 0.217 147 A C 2.426 179.534 177.584 -0.793 0.000 1.181 147 A CA 1.874 53.638 52.037 -0.456 0.000 0.623 147 A CB -0.839 17.953 19.000 -0.347 0.000 0.818 147 A HN 0.433 nan 8.150 nan 0.000 0.443 148 A N -0.071 122.545 122.820 -0.340 0.000 1.978 148 A HA 0.083 4.403 4.320 0.000 0.000 0.220 148 A C 2.467 179.896 177.584 -0.259 0.000 1.170 148 A CA 2.172 54.054 52.037 -0.258 0.000 0.636 148 A CB -0.984 18.063 19.000 0.078 0.000 0.810 148 A HN 1.118 nan 8.150 nan 0.000 0.448 149 A N -0.236 122.496 122.820 -0.147 0.000 1.908 149 A HA -0.035 4.285 4.320 0.000 0.000 0.218 149 A C 1.959 179.532 177.584 -0.018 0.000 1.181 149 A CA 1.816 53.837 52.037 -0.026 0.000 0.627 149 A CB -0.779 18.260 19.000 0.065 0.000 0.818 149 A HN 1.136 nan 8.150 nan 0.000 0.445 150 F N -3.663 116.214 119.950 -0.123 0.000 2.656 150 F HA 0.283 4.810 4.527 0.000 0.000 0.291 150 F C 1.773 177.455 175.800 -0.198 0.000 1.122 150 F CA 0.239 58.156 58.000 -0.138 0.000 1.427 150 F CB -0.256 38.665 39.000 -0.132 0.000 1.125 150 F HN -0.060 nan 8.300 nan 0.000 0.583 151 M N 1.804 120.854 119.600 -0.917 0.000 2.296 151 M HA 0.083 4.563 4.480 0.000 0.000 0.265 151 M C 2.349 178.355 176.300 -0.491 0.000 1.064 151 M CA 1.201 56.002 55.300 -0.831 0.000 1.109 151 M CB -1.912 29.832 32.600 -1.427 0.000 1.396 151 M HN 0.427 nan 8.290 nan 0.000 0.430 152 G N 1.457 110.004 108.800 -0.422 0.000 2.480 152 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 152 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 152 G C -0.957 173.934 174.900 -0.014 0.000 1.200 152 G CA 0.516 45.533 45.100 -0.138 0.000 0.782 152 G HN 0.326 nan 8.290 nan 0.000 0.554 153 P HA -0.015 nan 4.420 nan 0.000 0.217 153 P C 2.143 179.475 177.300 0.053 0.000 1.150 153 P CA 0.656 63.777 63.100 0.036 0.000 0.832 153 P CB -0.039 31.677 31.700 0.026 0.000 0.787 154 V N -0.430 119.490 119.914 0.010 0.000 2.261 154 V HA -0.204 3.916 4.120 0.000 0.000 0.246 154 V C 2.429 178.575 176.094 0.086 0.000 1.047 154 V CA 1.823 64.144 62.300 0.036 0.000 1.015 154 V CB -1.212 30.604 31.823 -0.012 0.000 0.642 154 V HN -0.046 nan 8.190 nan 0.000 0.446 155 V N -0.505 119.427 119.914 0.030 0.000 2.392 155 V HA -0.341 3.779 4.120 0.000 0.000 0.249 155 V C 2.427 178.574 176.094 0.088 0.000 1.059 155 V CA 2.135 64.477 62.300 0.070 0.000 1.051 155 V CB -0.727 31.159 31.823 0.105 0.000 0.658 155 V HN 0.598 nan 8.190 nan 0.000 0.455 156 Q N -1.268 118.591 119.800 0.098 0.000 2.119 156 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 156 Q C 2.071 178.118 176.000 0.077 0.000 0.972 156 Q CA 1.870 57.724 55.803 0.086 0.000 0.847 156 Q CB -0.247 28.545 28.738 0.090 0.000 0.903 156 Q HN 0.712 nan 8.270 nan 0.000 0.433 157 F N 0.829 120.764 119.950 -0.025 0.000 2.146 157 F HA -0.147 4.380 4.527 0.000 0.000 0.298 157 F C 1.577 177.336 175.800 -0.069 0.000 1.096 157 F CA 1.161 59.128 58.000 -0.055 0.000 1.275 157 F CB -0.047 38.914 39.000 -0.065 0.000 1.008 157 F HN -0.045 nan 8.300 nan 0.000 0.480 158 L N 0.043 121.240 121.223 -0.043 0.000 2.083 158 L HA -0.174 4.167 4.340 0.000 0.000 0.209 158 L C 2.794 179.570 176.870 -0.157 0.000 1.083 158 L CA 1.090 55.850 54.840 -0.133 0.000 0.752 158 L CB -1.214 40.849 42.059 0.007 0.000 0.899 158 L HN 0.278 nan 8.230 nan 0.000 0.433 159 A N 1.029 123.798 122.820 -0.085 0.000 1.898 159 A HA -0.201 4.119 4.320 0.000 0.000 0.216 159 A C 2.393 179.917 177.584 -0.100 0.000 1.181 159 A CA 1.622 53.627 52.037 -0.053 0.000 0.620 159 A CB -0.494 18.506 19.000 0.001 0.000 0.819 159 A HN 0.521 nan 8.150 nan 0.000 0.442 160 R N -0.093 120.312 120.500 -0.158 0.000 2.193 160 R HA -0.046 4.295 4.340 0.000 0.000 0.213 160 R C 1.361 177.515 176.300 -0.245 0.000 1.055 160 R CA 1.819 57.819 56.100 -0.166 0.000 0.995 160 R CB -0.807 29.409 30.300 -0.141 0.000 0.893 160 R HN 0.445 nan 8.270 nan 0.000 0.459 161 T N -2.465 111.842 114.554 -0.411 0.000 3.069 161 T HA 0.079 4.429 4.350 0.000 0.000 0.252 161 T C 0.468 175.046 174.700 -0.204 0.000 1.053 161 T CA -0.025 61.822 62.100 -0.422 0.000 0.964 161 T CB -0.365 67.980 68.868 -0.873 0.000 1.005 161 T HN 0.526 nan 8.240 nan 0.000 0.532 162 N N 0.876 119.492 118.700 -0.140 0.000 2.738 162 N HA -0.186 4.554 4.740 0.000 0.000 0.249 162 N C -0.262 175.236 175.510 -0.021 0.000 1.047 162 N CA 0.169 53.190 53.050 -0.047 0.000 0.707 162 N CB -1.185 37.299 38.487 -0.005 0.000 0.937 162 N HN 0.778 nan 8.380 nan 0.000 0.545 163 A N 0.712 123.494 122.820 -0.064 0.000 2.340 163 A HA 0.791 5.111 4.320 0.000 0.000 0.331 163 A C -2.387 175.170 177.584 -0.045 0.000 1.140 163 A CA -1.188 50.831 52.037 -0.030 0.000 0.801 163 A CB 1.610 20.579 19.000 -0.052 0.000 1.234 163 A HN 0.245 nan 8.150 nan 0.000 0.469 164 P HA 0.463 nan 4.420 nan 0.000 0.280 164 P C -0.998 176.207 177.300 -0.158 0.000 1.272 164 P CA -0.456 62.577 63.100 -0.112 0.000 0.819 164 P CB 1.158 32.769 31.700 -0.149 0.000 1.122 165 L N 1.179 122.311 121.223 -0.152 0.000 2.322 165 L HA 0.464 4.804 4.340 0.000 0.000 0.279 165 L C -0.198 176.534 176.870 -0.230 0.000 1.036 165 L CA -0.547 54.197 54.840 -0.161 0.000 0.807 165 L CB 0.693 42.676 42.059 -0.127 0.000 1.226 165 L HN 0.286 nan 8.230 nan 0.000 0.433 166 M N 4.666 124.134 119.600 -0.221 0.000 2.300 166 M HA 0.691 5.171 4.480 0.000 0.000 0.348 166 M C -0.515 175.633 176.300 -0.253 0.000 1.151 166 M CA -0.486 54.679 55.300 -0.226 0.000 1.046 166 M CB 1.757 34.238 32.600 -0.199 0.000 1.647 166 M HN 0.783 nan 8.290 nan 0.000 0.451 167 A N 2.929 125.563 122.820 -0.310 0.000 2.393 167 A HA 0.679 4.999 4.320 0.000 0.000 0.306 167 A C -1.160 176.299 177.584 -0.210 0.000 1.050 167 A CA -0.978 50.825 52.037 -0.391 0.000 0.724 167 A CB 1.019 19.438 19.000 -0.970 0.000 1.248 167 A HN 0.779 nan 8.150 nan 0.000 0.424 168 N N 1.975 120.615 118.700 -0.100 0.000 2.437 168 N HA 0.407 5.147 4.740 0.000 0.000 0.243 168 N C -1.034 174.457 175.510 -0.032 0.000 1.041 168 N CA 0.189 53.206 53.050 -0.056 0.000 0.940 168 N CB 0.906 39.436 38.487 0.071 0.000 1.133 168 N HN 0.567 nan 8.380 nan 0.000 0.506 169 I N 2.824 123.307 120.570 -0.146 0.000 2.382 169 I HA 0.253 4.423 4.170 0.000 0.000 0.286 169 I C -0.867 175.205 176.117 -0.076 0.000 1.002 169 I CA -0.719 60.572 61.300 -0.014 0.000 1.135 169 I CB 0.762 38.764 38.000 0.004 0.000 1.288 169 I HN 0.311 nan 8.210 nan 0.000 0.448 170 Y N 7.036 127.421 120.300 0.142 0.000 2.646 170 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 170 Y C -1.922 174.054 175.900 0.128 0.000 1.004 170 Y CA -1.806 56.390 58.100 0.161 0.000 1.301 170 Y CB 1.060 39.590 38.460 0.116 0.000 1.093 170 Y HN 0.430 nan 8.280 nan 0.000 0.530 171 P HA -0.256 nan 4.420 nan 0.000 0.217 171 P C 1.499 178.899 177.300 0.167 0.000 1.148 171 P CA 1.466 64.688 63.100 0.204 0.000 0.828 171 P CB 0.091 31.947 31.700 0.259 0.000 0.783 172 Y N 0.367 120.637 120.300 -0.051 0.000 2.145 172 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 172 Y C 1.983 177.844 175.900 -0.064 0.000 1.145 172 Y CA 1.553 59.425 58.100 -0.380 0.000 1.148 172 Y CB -1.018 36.889 38.460 -0.922 0.000 0.981 172 Y HN -0.190 nan 8.280 nan 0.000 0.507 173 L N -0.455 120.777 121.223 0.015 0.000 2.093 173 L HA -0.175 4.165 4.340 0.000 0.000 0.208 173 L C 2.761 179.589 176.870 -0.070 0.000 1.085 173 L CA 1.012 55.820 54.840 -0.053 0.000 0.755 173 L CB -0.960 41.131 42.059 0.053 0.000 0.904 173 L HN 0.335 nan 8.230 nan 0.000 0.435 174 A N -0.527 122.278 122.820 -0.025 0.000 1.898 174 A HA -0.259 4.061 4.320 0.000 0.000 0.216 174 A C 2.007 179.601 177.584 0.015 0.000 1.181 174 A CA 1.460 53.459 52.037 -0.063 0.000 0.620 174 A CB -0.897 18.010 19.000 -0.155 0.000 0.819 174 A HN 0.621 nan 8.150 nan 0.000 0.442 175 W N 0.621 121.842 121.300 -0.132 0.000 2.407 175 W HA 0.010 4.671 4.660 0.000 0.000 0.305 175 W C 2.347 178.762 176.519 -0.173 0.000 1.196 175 W CA 1.816 59.099 57.345 -0.103 0.000 1.311 175 W CB -0.274 29.134 29.460 -0.086 0.000 1.135 175 W HN 0.308 nan 8.180 nan 0.000 0.514 176 A N -0.551 121.961 122.820 -0.513 0.000 2.024 176 A HA -0.260 4.060 4.320 0.000 0.000 0.220 176 A C 1.810 179.111 177.584 -0.472 0.000 1.164 176 A CA 1.632 53.224 52.037 -0.743 0.000 0.643 176 A CB -1.570 16.975 19.000 -0.759 0.000 0.806 176 A HN 0.610 nan 8.150 nan 0.000 0.451 177 Y N 0.308 120.383 120.300 -0.374 0.000 2.193 177 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 177 Y C 0.629 176.373 175.900 -0.260 0.000 1.166 177 Y CA 1.896 59.848 58.100 -0.246 0.000 1.181 177 Y CB 0.092 38.459 38.460 -0.156 0.000 0.976 177 Y HN 0.420 nan 8.280 nan 0.000 0.520 178 N N -1.148 117.396 118.700 -0.260 0.000 2.793 178 N HA 0.199 4.939 4.740 0.000 0.000 0.251 178 N C -2.632 172.625 175.510 -0.421 0.000 1.308 178 N CA -1.726 51.143 53.050 -0.302 0.000 0.781 178 N CB 1.191 39.617 38.487 -0.102 0.000 1.439 178 N HN -0.157 nan 8.380 nan 0.000 0.562 179 P HA -0.103 nan 4.420 nan 0.000 0.221 179 P C 1.063 178.221 177.300 -0.236 0.000 1.145 179 P CA 1.184 63.776 63.100 -0.846 0.000 0.795 179 P CB 0.326 31.569 31.700 -0.761 0.000 0.775 180 S N -1.445 114.164 115.700 -0.151 0.000 2.496 180 S HA 0.116 4.586 4.470 0.000 0.000 0.224 180 S C 1.939 176.547 174.600 0.013 0.000 0.996 180 S CA 0.550 58.732 58.200 -0.030 0.000 0.927 180 S CB -0.913 62.262 63.200 -0.042 0.000 0.774 180 S HN 0.078 nan 8.310 nan 0.000 0.524 181 A N 1.689 124.509 122.820 0.000 0.000 2.066 181 A HA 0.435 4.755 4.320 0.000 0.000 0.218 181 A C 1.061 178.713 177.584 0.114 0.000 1.157 181 A CA 0.865 52.935 52.037 0.055 0.000 0.670 181 A CB -0.548 18.494 19.000 0.071 0.000 0.804 181 A HN 0.879 nan 8.150 nan 0.000 0.453 182 M N -2.601 117.113 119.600 0.190 0.000 2.578 182 M HA 0.517 4.997 4.480 0.000 0.000 0.276 182 M C -1.666 174.858 176.300 0.373 0.000 1.245 182 M CA -0.931 54.523 55.300 0.256 0.000 0.871 182 M CB 1.142 33.932 32.600 0.318 0.000 1.722 182 M HN -0.066 nan 8.290 nan 0.000 0.473 183 D N 1.735 122.277 120.400 0.236 0.000 2.425 183 D HA 0.121 4.761 4.640 0.000 0.000 0.247 183 D C 0.797 177.182 176.300 0.142 0.000 1.147 183 D CA 0.150 54.266 54.000 0.194 0.000 0.879 183 D CB 1.145 42.006 40.800 0.102 0.000 1.179 183 D HN 0.805 nan 8.370 nan 0.000 0.456 184 M N 3.301 122.868 119.600 -0.055 0.000 2.159 184 M HA -0.056 4.424 4.480 0.000 0.000 0.263 184 M C 1.729 177.843 176.300 -0.309 0.000 1.063 184 M CA 1.859 56.763 55.300 -0.660 0.000 1.110 184 M CB -0.261 31.847 32.600 -0.820 0.000 1.374 184 M HN 0.582 nan 8.290 nan 0.000 0.411 185 G N -0.823 107.894 108.800 -0.139 0.000 2.450 185 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 185 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 185 G C 1.200 176.118 174.900 0.030 0.000 1.130 185 G CA 0.786 45.833 45.100 -0.090 0.000 0.760 185 G HN 0.556 nan 8.290 nan 0.000 0.557 186 Y N 1.763 122.041 120.300 -0.037 0.000 2.242 186 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 186 Y C 2.810 178.711 175.900 0.001 0.000 1.137 186 Y CA 0.982 59.094 58.100 0.020 0.000 1.181 186 Y CB -0.211 38.298 38.460 0.080 0.000 0.989 186 Y HN 0.234 nan 8.280 nan 0.000 0.527 187 A N -1.080 121.780 122.820 0.067 0.000 2.021 187 A HA -0.011 4.309 4.320 0.000 0.000 0.216 187 A C 1.799 179.463 177.584 0.135 0.000 1.163 187 A CA 1.050 53.138 52.037 0.086 0.000 0.676 187 A CB -0.652 18.477 19.000 0.215 0.000 0.818 187 A HN 0.405 nan 8.150 nan 0.000 0.453 188 L N -2.471 118.759 121.223 0.012 0.000 2.592 188 L HA 0.393 4.733 4.340 0.000 0.000 0.227 188 L C -0.211 176.729 176.870 0.117 0.000 1.127 188 L CA 0.472 55.276 54.840 -0.059 0.000 0.884 188 L CB -0.790 41.007 42.059 -0.438 0.000 1.065 188 L HN 0.332 nan 8.230 nan 0.000 0.457 189 F N -1.184 118.779 119.950 0.022 0.000 2.965 189 F HA -0.245 4.283 4.527 0.000 0.000 0.287 189 F C 0.688 176.480 175.800 -0.013 0.000 0.790 189 F CA 0.727 58.695 58.000 -0.054 0.000 1.279 189 F CB -2.307 36.592 39.000 -0.169 0.000 1.409 189 F HN 0.358 nan 8.300 nan 0.000 0.446 190 N N 0.716 119.477 118.700 0.102 0.000 2.610 190 N HA 0.616 5.356 4.740 0.000 0.000 0.307 190 N C -0.016 175.510 175.510 0.027 0.000 1.813 190 N CA 0.688 53.758 53.050 0.033 0.000 0.901 190 N CB 0.455 38.779 38.487 -0.271 0.000 1.354 190 N HN 0.235 nan 8.380 nan 0.000 0.491 191 A N 0.192 123.072 122.820 0.099 0.000 3.290 191 A HA 0.376 4.696 4.320 0.000 0.000 0.297 191 A C 0.171 177.828 177.584 0.122 0.000 1.285 191 A CA -0.435 51.681 52.037 0.132 0.000 1.060 191 A CB -0.347 18.808 19.000 0.259 0.000 1.114 191 A HN 0.223 nan 8.150 nan 0.000 0.601 192 S N 0.010 115.762 115.700 0.087 0.000 2.546 192 S HA 0.396 4.866 4.470 0.000 0.000 0.290 192 S C 1.551 176.193 174.600 0.071 0.000 1.290 192 S CA 1.191 59.439 58.200 0.080 0.000 1.069 192 S CB 0.545 63.782 63.200 0.063 0.000 0.846 192 S HN 1.774 nan 8.310 nan 0.000 0.495 193 G N 3.145 111.989 108.800 0.073 0.000 2.225 193 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 193 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 193 G C 0.216 175.159 174.900 0.072 0.000 0.988 193 G CA 0.246 45.383 45.100 0.062 0.000 0.625 193 G HN 0.715 nan 8.290 nan 0.000 0.527 194 T N 1.088 115.700 114.554 0.096 0.000 2.744 194 T HA 0.563 4.913 4.350 0.000 0.000 0.291 194 T C -0.254 174.536 174.700 0.150 0.000 0.957 194 T CA -0.113 62.051 62.100 0.107 0.000 1.002 194 T CB 2.192 71.131 68.868 0.119 0.000 0.919 194 T HN 0.565 nan 8.240 nan 0.000 0.468 195 V N 4.790 124.780 119.914 0.127 0.000 2.419 195 V HA 0.291 4.411 4.120 0.000 0.000 0.287 195 V C -0.184 176.002 176.094 0.153 0.000 1.017 195 V CA -0.874 61.522 62.300 0.160 0.000 0.844 195 V CB 1.812 33.707 31.823 0.120 0.000 1.011 195 V HN 0.692 nan 8.190 nan 0.000 0.429 196 V N 6.040 126.086 119.914 0.220 0.000 2.368 196 V HA 0.411 4.531 4.120 0.000 0.000 0.266 196 V C 0.530 176.776 176.094 0.253 0.000 1.045 196 V CA -0.747 61.661 62.300 0.180 0.000 0.899 196 V CB 0.875 32.784 31.823 0.143 0.000 1.006 196 V HN 0.701 nan 8.190 nan 0.000 0.470 197 R N 3.209 123.813 120.500 0.173 0.000 2.438 197 R HA 0.320 4.660 4.340 0.000 0.000 0.287 197 R C -0.368 176.047 176.300 0.191 0.000 1.077 197 R CA -0.311 55.899 56.100 0.183 0.000 1.034 197 R CB 0.572 30.938 30.300 0.109 0.000 0.993 197 R HN 0.733 nan 8.270 nan 0.000 0.459 198 D N 1.384 121.942 120.400 0.264 0.000 2.363 198 D HA 0.310 4.950 4.640 0.000 0.000 0.258 198 D C 0.743 177.194 176.300 0.251 0.000 1.259 198 D CA 0.532 54.670 54.000 0.229 0.000 0.921 198 D CB 0.407 41.356 40.800 0.248 0.000 1.201 198 D HN 0.690 nan 8.370 nan 0.000 0.524 199 G N 2.549 111.439 108.800 0.150 0.000 2.543 199 G HA2 -0.273 3.687 3.960 0.000 0.000 0.286 199 G HA3 -0.273 3.687 3.960 0.000 0.000 0.286 199 G C 1.128 176.064 174.900 0.060 0.000 1.153 199 G CA 0.494 45.661 45.100 0.113 0.000 0.968 199 G HN 1.080 nan 8.290 nan 0.000 0.544 200 A N -0.634 122.171 122.820 -0.025 0.000 2.218 200 A HA 0.581 4.901 4.320 0.000 0.000 0.209 200 A C 0.628 177.980 177.584 -0.388 0.000 1.168 200 A CA 1.132 53.016 52.037 -0.256 0.000 0.804 200 A CB -0.105 18.638 19.000 -0.428 0.000 0.834 200 A HN 0.744 nan 8.150 nan 0.000 0.482 201 Y N -0.825 119.520 120.300 0.076 0.000 2.387 201 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 201 Y C 0.799 176.749 175.900 0.084 0.000 1.067 201 Y CA -0.757 57.370 58.100 0.044 0.000 1.114 201 Y CB 1.553 40.044 38.460 0.052 0.000 1.208 201 Y HN 0.072 nan 8.280 nan 0.000 0.458 202 G N 1.841 110.713 108.800 0.119 0.000 2.417 202 G HA2 0.503 4.463 3.960 0.000 0.000 0.320 202 G HA3 0.503 4.463 3.960 0.000 0.000 0.320 202 G C -1.877 173.035 174.900 0.020 0.000 1.204 202 G CA -0.449 44.735 45.100 0.140 0.000 0.923 202 G HN 0.437 nan 8.290 nan 0.000 0.466 203 Y N 0.392 120.827 120.300 0.225 0.000 2.361 203 Y HA 0.362 4.912 4.550 0.000 0.000 0.332 203 Y C 1.337 177.423 175.900 0.310 0.000 1.101 203 Y CA -0.548 57.709 58.100 0.261 0.000 1.137 203 Y CB 2.570 41.206 38.460 0.293 0.000 1.207 203 Y HN 0.561 nan 8.280 nan 0.000 0.463 204 Q N 1.269 121.283 119.800 0.356 0.000 2.214 204 Q HA 0.168 4.508 4.340 0.000 0.000 0.229 204 Q C -0.746 175.352 176.000 0.163 0.000 0.835 204 Q CA -0.105 55.889 55.803 0.318 0.000 0.953 204 Q CB 0.624 29.490 28.738 0.213 0.000 1.131 204 Q HN 0.816 nan 8.270 nan 0.000 0.501 205 N N -1.822 116.806 118.700 -0.119 0.000 2.591 205 N HA 0.138 4.878 4.740 0.000 0.000 0.263 205 N C -0.310 174.735 175.510 -0.775 0.000 1.308 205 N CA -0.612 52.077 53.050 -0.601 0.000 0.837 205 N CB 0.656 38.942 38.487 -0.334 0.000 1.548 205 N HN -0.148 nan 8.380 nan 0.000 0.493 206 L N 0.143 120.837 121.223 -0.883 0.000 2.201 206 L HA 0.267 4.607 4.340 0.000 0.000 0.212 206 L C 1.428 178.263 176.870 -0.059 0.000 1.105 206 L CA 1.369 55.985 54.840 -0.373 0.000 0.775 206 L CB -0.931 41.044 42.059 -0.140 0.000 0.913 206 L HN 0.768 nan 8.230 nan 0.000 0.440 207 F N 0.480 120.317 119.950 -0.187 0.000 2.069 207 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 207 F C 2.161 178.058 175.800 0.161 0.000 1.113 207 F CA 2.111 60.125 58.000 0.024 0.000 1.214 207 F CB -0.317 38.718 39.000 0.059 0.000 0.978 207 F HN 0.180 nan 8.300 nan 0.000 0.474 208 D N -0.414 120.174 120.400 0.314 0.000 2.117 208 D HA -0.152 4.488 4.640 0.000 0.000 0.197 208 D C 2.322 178.826 176.300 0.340 0.000 0.987 208 D CA 1.978 56.201 54.000 0.372 0.000 0.829 208 D CB -0.795 40.303 40.800 0.497 0.000 0.961 208 D HN 0.298 nan 8.370 nan 0.000 0.460 209 T N 0.289 115.003 114.554 0.267 0.000 2.684 209 T HA -0.125 4.225 4.350 0.000 0.000 0.267 209 T C 2.008 176.756 174.700 0.079 0.000 1.036 209 T CA 1.877 64.012 62.100 0.058 0.000 1.148 209 T CB -0.526 68.398 68.868 0.093 0.000 0.863 209 T HN 0.171 nan 8.240 nan 0.000 0.436 210 T N 1.721 116.315 114.554 0.067 0.000 2.777 210 T HA -0.048 4.302 4.350 0.000 0.000 0.266 210 T C 2.190 176.965 174.700 0.125 0.000 1.040 210 T CA 0.790 62.931 62.100 0.068 0.000 1.141 210 T CB -0.522 68.351 68.868 0.009 0.000 0.868 210 T HN 0.137 nan 8.240 nan 0.000 0.444 211 V N 2.048 121.960 119.914 -0.003 0.000 2.295 211 V HA -0.166 3.954 4.120 0.000 0.000 0.246 211 V C 2.337 178.554 176.094 0.204 0.000 1.049 211 V CA 1.794 64.101 62.300 0.011 0.000 1.024 211 V CB -0.531 31.221 31.823 -0.119 0.000 0.648 211 V HN 0.391 nan 8.190 nan 0.000 0.447 212 D N 0.055 120.608 120.400 0.256 0.000 2.219 212 D HA -0.063 4.577 4.640 0.000 0.000 0.205 212 D C 2.158 178.576 176.300 0.196 0.000 0.970 212 D CA 1.397 55.588 54.000 0.317 0.000 0.851 212 D CB -0.220 40.792 40.800 0.353 0.000 0.943 212 D HN 0.437 nan 8.370 nan 0.000 0.488 213 A N -0.056 122.824 122.820 0.100 0.000 1.898 213 A HA -0.136 4.185 4.320 0.000 0.000 0.216 213 A C 2.013 179.552 177.584 -0.074 0.000 1.181 213 A CA 0.781 52.812 52.037 -0.010 0.000 0.620 213 A CB -0.880 18.107 19.000 -0.022 0.000 0.819 213 A HN 0.131 nan 8.150 nan 0.000 0.442 214 F N -1.432 118.469 119.950 -0.082 0.000 2.134 214 F HA -0.157 4.370 4.527 0.000 0.000 0.299 214 F C 2.210 177.898 175.800 -0.187 0.000 1.097 214 F CA 1.703 59.606 58.000 -0.161 0.000 1.264 214 F CB -0.591 38.290 39.000 -0.197 0.000 1.001 214 F HN 0.296 nan 8.300 nan 0.000 0.479 215 Y N 0.112 120.457 120.300 0.075 0.000 2.165 215 Y HA -0.247 4.304 4.550 0.000 0.000 0.286 215 Y C 2.660 178.559 175.900 -0.001 0.000 1.155 215 Y CA 1.946 60.035 58.100 -0.017 0.000 1.164 215 Y CB -1.325 37.031 38.460 -0.174 0.000 0.978 215 Y HN -0.043 nan 8.280 nan 0.000 0.513 216 T N -0.322 114.313 114.554 0.135 0.000 2.708 216 T HA -0.212 4.138 4.350 0.000 0.000 0.266 216 T C 2.225 176.873 174.700 -0.087 0.000 1.037 216 T CA 1.340 63.458 62.100 0.031 0.000 1.146 216 T CB -0.695 68.168 68.868 -0.009 0.000 0.865 216 T HN 0.422 nan 8.240 nan 0.000 0.435 217 A N 1.431 124.094 122.820 -0.261 0.000 1.908 217 A HA -0.083 4.237 4.320 0.000 0.000 0.218 217 A C 2.359 179.725 177.584 -0.362 0.000 1.181 217 A CA 1.617 53.300 52.037 -0.589 0.000 0.627 217 A CB -0.713 17.473 19.000 -1.357 0.000 0.818 217 A HN 0.450 nan 8.150 nan 0.000 0.445 218 M N -0.787 118.740 119.600 -0.123 0.000 2.159 218 M HA -0.101 4.379 4.480 0.000 0.000 0.263 218 M C 2.290 178.684 176.300 0.156 0.000 1.063 218 M CA 1.332 56.726 55.300 0.156 0.000 1.110 218 M CB -0.569 32.132 32.600 0.169 0.000 1.374 218 M HN 0.532 nan 8.290 nan 0.000 0.411 219 G N 0.546 109.407 108.800 0.102 0.000 2.462 219 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 219 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 219 G C 1.525 176.451 174.900 0.042 0.000 1.121 219 G CA 0.740 45.893 45.100 0.087 0.000 0.758 219 G HN 0.427 nan 8.290 nan 0.000 0.559 220 K N -0.310 120.091 120.400 0.002 0.000 2.439 220 K HA 0.036 4.356 4.320 0.000 0.000 0.197 220 K C 0.969 177.425 176.600 -0.239 0.000 1.041 220 K CA 0.483 56.700 56.287 -0.116 0.000 0.970 220 K CB 0.046 32.440 32.500 -0.177 0.000 0.773 220 K HN 0.402 nan 8.250 nan 0.000 0.479 221 H N -0.828 118.275 119.070 0.056 0.000 2.512 221 H HA 0.150 4.706 4.556 0.000 0.000 0.276 221 H C 0.621 175.987 175.328 0.063 0.000 1.126 221 H CA 0.422 56.514 56.048 0.073 0.000 1.060 221 H CB 1.161 30.997 29.762 0.125 0.000 1.646 221 H HN 0.369 nan 8.280 nan 0.000 0.571 222 G N 0.963 109.831 108.800 0.113 0.000 2.137 222 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 222 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 222 G C 0.938 175.897 174.900 0.098 0.000 1.002 222 G CA 0.192 45.344 45.100 0.087 0.000 0.702 222 G HN 0.584 nan 8.290 nan 0.000 0.515 223 G N 0.065 108.940 108.800 0.125 0.000 3.936 223 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 223 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 223 G C 1.284 176.261 174.900 0.128 0.000 1.121 223 G CA 1.199 46.372 45.100 0.121 0.000 0.899 223 G HN 1.264 nan 8.290 nan 0.000 0.542 224 S N 0.067 115.835 115.700 0.112 0.000 2.474 224 S HA -0.125 4.345 4.470 0.000 0.000 0.235 224 S C 2.124 176.801 174.600 0.128 0.000 0.997 224 S CA 1.253 59.528 58.200 0.125 0.000 0.949 224 S CB -0.117 63.137 63.200 0.090 0.000 0.766 224 S HN 0.494 nan 8.310 nan 0.000 0.517 225 S N 0.069 115.831 115.700 0.103 0.000 2.540 225 S HA 0.331 4.801 4.470 0.000 0.000 0.218 225 S C 0.272 174.934 174.600 0.103 0.000 0.977 225 S CA -0.512 57.743 58.200 0.092 0.000 0.918 225 S CB -0.187 63.048 63.200 0.060 0.000 0.806 225 S HN 0.251 nan 8.310 nan 0.000 0.496 226 V N 2.645 122.630 119.914 0.118 0.000 2.488 226 V HA 0.308 4.428 4.120 0.000 0.000 0.277 226 V C 0.352 176.538 176.094 0.153 0.000 1.046 226 V CA -0.460 61.898 62.300 0.096 0.000 0.986 226 V CB 1.049 32.910 31.823 0.062 0.000 0.989 226 V HN 0.330 nan 8.190 nan 0.000 0.475 227 K N 2.963 123.433 120.400 0.117 0.000 2.118 227 K HA 0.533 4.853 4.320 0.000 0.000 0.264 227 K C -0.827 175.762 176.600 -0.018 0.000 1.000 227 K CA -0.708 55.674 56.287 0.159 0.000 0.929 227 K CB 1.357 33.938 32.500 0.136 0.000 1.021 227 K HN 0.425 nan 8.250 nan 0.000 0.463 228 L N 2.725 123.893 121.223 -0.093 0.000 2.317 228 L HA 0.375 4.715 4.340 0.000 0.000 0.281 228 L C -1.283 175.522 176.870 -0.109 0.000 1.024 228 L CA -0.534 54.134 54.840 -0.286 0.000 0.810 228 L CB 1.825 43.486 42.059 -0.664 0.000 1.240 228 L HN 0.254 nan 8.230 nan 0.000 0.427 229 V N 5.424 125.263 119.914 -0.125 0.000 2.495 229 V HA 0.377 4.497 4.120 0.000 0.000 0.298 229 V C -0.426 175.656 176.094 -0.020 0.000 1.031 229 V CA -0.798 61.500 62.300 -0.004 0.000 0.871 229 V CB 1.965 33.786 31.823 -0.003 0.000 0.988 229 V HN 0.468 nan 8.190 nan 0.000 0.432 230 V N 4.938 124.908 119.914 0.094 0.000 2.356 230 V HA 0.105 4.225 4.120 0.000 0.000 0.258 230 V C 1.374 177.590 176.094 0.205 0.000 1.065 230 V CA 0.510 62.871 62.300 0.102 0.000 0.935 230 V CB 0.851 32.819 31.823 0.242 0.000 1.061 230 V HN 1.109 nan 8.190 nan 0.000 0.484 231 S N 2.921 118.671 115.700 0.084 0.000 2.522 231 S HA 0.161 4.631 4.470 0.000 0.000 0.227 231 S C 0.420 175.104 174.600 0.140 0.000 0.986 231 S CA 0.041 58.284 58.200 0.072 0.000 0.929 231 S CB 0.072 63.221 63.200 -0.085 0.000 0.769 231 S HN 0.792 nan 8.310 nan 0.000 0.529 232 E N -0.372 119.885 120.200 0.094 0.000 2.378 232 E HA 0.605 4.956 4.350 0.000 0.000 0.283 232 E C -1.702 174.756 176.600 -0.236 0.000 0.979 232 E CA -0.421 56.007 56.400 0.046 0.000 0.795 232 E CB 2.220 31.913 29.700 -0.012 0.000 1.221 232 E HN 0.095 nan 8.360 nan 0.000 0.428 233 S N 0.518 116.119 115.700 -0.164 0.000 2.578 233 S HA 0.777 5.247 4.470 0.000 0.000 0.285 233 S C -1.200 173.576 174.600 0.294 0.000 1.126 233 S CA 0.096 58.197 58.200 -0.166 0.000 0.878 233 S CB 1.562 64.901 63.200 0.232 0.000 1.091 233 S HN 0.831 nan 8.310 nan 0.000 0.450 234 G N 2.113 111.221 108.800 0.514 0.000 2.340 234 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 234 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 234 G C -2.509 172.856 174.900 0.774 0.000 1.291 234 G CA -0.435 45.134 45.100 0.782 0.000 0.841 234 G HN 0.680 nan 8.290 nan 0.000 0.500 235 W N 1.832 123.417 121.300 0.475 0.000 3.211 235 W HA 0.522 5.182 4.660 0.000 0.000 0.335 235 W C -2.660 173.762 176.519 -0.162 0.000 1.113 235 W CA -1.850 55.506 57.345 0.019 0.000 1.235 235 W CB 2.410 31.797 29.460 -0.121 0.000 1.365 235 W HN 0.531 nan 8.180 nan 0.000 0.476 236 P HA 0.043 nan 4.420 nan 0.000 0.271 236 P C 0.468 177.652 177.300 -0.193 0.000 1.218 236 P CA 0.267 62.949 63.100 -0.695 0.000 0.780 236 P CB 1.333 32.276 31.700 -1.261 0.000 0.901 237 S N 0.801 116.458 115.700 -0.071 0.000 2.556 237 S HA 0.426 4.896 4.470 0.000 0.000 0.216 237 S C 0.807 175.420 174.600 0.021 0.000 0.970 237 S CA 0.169 58.400 58.200 0.052 0.000 0.912 237 S CB -0.355 62.942 63.200 0.162 0.000 0.790 237 S HN 0.793 nan 8.310 nan 0.000 0.504 238 G N -1.547 107.219 108.800 -0.057 0.000 2.466 238 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 238 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 238 G C 0.278 175.136 174.900 -0.071 0.000 1.460 238 G CA -0.154 44.932 45.100 -0.023 0.000 0.791 238 G HN 1.103 nan 8.290 nan 0.000 0.505 239 G N -1.906 106.879 108.800 -0.025 0.000 2.175 239 G HA2 0.430 4.390 3.960 0.000 0.000 0.244 239 G HA3 0.430 4.390 3.960 0.000 0.000 0.244 239 G C 0.970 175.860 174.900 -0.017 0.000 0.982 239 G CA 1.123 46.206 45.100 -0.027 0.000 0.641 239 G HN 2.391 nan 8.290 nan 0.000 0.527 240 G N -1.787 107.014 108.800 0.002 0.000 2.600 240 G HA2 0.658 4.618 3.960 0.000 0.000 0.293 240 G HA3 0.658 4.618 3.960 0.000 0.000 0.293 240 G C -0.456 174.519 174.900 0.125 0.000 1.408 240 G CA 0.477 45.611 45.100 0.057 0.000 0.782 240 G HN 0.777 nan 8.290 nan 0.000 0.482 241 T N 1.124 115.781 114.554 0.171 0.000 2.902 241 T HA 0.402 4.752 4.350 0.000 0.000 0.301 241 T C 1.412 176.369 174.700 0.428 0.000 1.012 241 T CA 1.738 63.982 62.100 0.240 0.000 1.151 241 T CB 0.931 69.904 68.868 0.176 0.000 0.946 241 T HN 2.186 nan 8.240 nan 0.000 0.542 242 A N 1.894 124.932 122.820 0.364 0.000 3.132 242 A HA -0.123 4.197 4.320 0.000 0.000 0.266 242 A C 0.964 178.806 177.584 0.430 0.000 1.216 242 A CA 0.768 53.049 52.037 0.407 0.000 0.985 242 A CB -2.045 17.270 19.000 0.525 0.000 1.102 242 A HN 1.553 nan 8.150 nan 0.000 0.833 243 A N 0.761 123.724 122.820 0.240 0.000 2.527 243 A HA 0.606 4.926 4.320 0.000 0.000 0.313 243 A C 0.615 178.253 177.584 0.090 0.000 1.410 243 A CA 0.956 53.033 52.037 0.068 0.000 1.060 243 A CB -0.555 18.363 19.000 -0.136 0.000 1.137 243 A HN 1.900 nan 8.150 nan 0.000 0.542 244 T N -0.488 114.139 114.554 0.122 0.000 2.896 244 T HA 0.622 4.972 4.350 0.000 0.000 0.297 244 T C -2.595 172.130 174.700 0.042 0.000 1.108 244 T CA -1.654 60.488 62.100 0.071 0.000 1.004 244 T CB 1.810 70.710 68.868 0.052 0.000 1.159 244 T HN 0.029 nan 8.240 nan 0.000 0.499 245 P HA 0.009 nan 4.420 nan 0.000 0.216 245 P C 1.624 178.864 177.300 -0.099 0.000 1.150 245 P CA 1.491 64.627 63.100 0.060 0.000 0.837 245 P CB -0.190 31.597 31.700 0.146 0.000 0.786 246 A N -0.421 122.361 122.820 -0.062 0.000 1.898 246 A HA -0.202 4.118 4.320 0.000 0.000 0.216 246 A C 2.112 179.599 177.584 -0.161 0.000 1.181 246 A CA 1.815 53.798 52.037 -0.090 0.000 0.620 246 A CB -1.320 17.650 19.000 -0.050 0.000 0.819 246 A HN 0.122 nan 8.150 nan 0.000 0.442 247 N N 0.327 118.903 118.700 -0.206 0.000 2.216 247 N HA -0.012 4.728 4.740 0.000 0.000 0.183 247 N C 1.858 177.026 175.510 -0.570 0.000 1.017 247 N CA 1.453 54.254 53.050 -0.414 0.000 0.861 247 N CB -0.563 37.714 38.487 -0.351 0.000 0.986 247 N HN 0.438 nan 8.380 nan 0.000 0.428 248 A N 1.257 123.858 122.820 -0.365 0.000 1.902 248 A HA -0.127 4.193 4.320 0.000 0.000 0.217 248 A C 2.253 179.505 177.584 -0.553 0.000 1.181 248 A CA 1.195 53.061 52.037 -0.285 0.000 0.623 248 A CB -0.441 18.470 19.000 -0.149 0.000 0.818 248 A HN 0.197 nan 8.150 nan 0.000 0.443 249 R N -1.725 118.250 120.500 -0.874 0.000 2.073 249 R HA -0.146 4.194 4.340 0.000 0.000 0.234 249 R C 1.995 178.143 176.300 -0.252 0.000 1.134 249 R CA 1.784 57.444 56.100 -0.733 0.000 0.952 249 R CB -0.490 29.522 30.300 -0.479 0.000 0.850 249 R HN 0.480 nan 8.270 nan 0.000 0.433 250 F N 0.567 120.340 119.950 -0.294 0.000 2.095 250 F HA -0.284 4.243 4.527 0.000 0.000 0.298 250 F C 2.112 177.865 175.800 -0.078 0.000 1.104 250 F CA 1.886 59.794 58.000 -0.152 0.000 1.232 250 F CB -0.670 38.174 39.000 -0.260 0.000 0.987 250 F HN 0.094 nan 8.300 nan 0.000 0.475 251 Y N 1.236 121.526 120.300 -0.017 0.000 2.089 251 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 251 Y C 2.455 178.415 175.900 0.100 0.000 1.139 251 Y CA 2.251 60.394 58.100 0.072 0.000 1.123 251 Y CB -0.902 37.543 38.460 -0.025 0.000 0.980 251 Y HN 0.002 nan 8.280 nan 0.000 0.493 252 N N 0.239 119.003 118.700 0.107 0.000 2.149 252 N HA -0.208 4.533 4.740 0.000 0.000 0.188 252 N C 1.811 177.205 175.510 -0.193 0.000 1.019 252 N CA 1.578 54.639 53.050 0.019 0.000 0.857 252 N CB -0.507 38.096 38.487 0.195 0.000 0.997 252 N HN 0.455 nan 8.380 nan 0.000 0.426 253 Q N 0.190 119.843 119.800 -0.244 0.000 2.123 253 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 253 Q C 1.497 177.190 176.000 -0.511 0.000 0.966 253 Q CA 1.497 57.082 55.803 -0.364 0.000 0.845 253 Q CB -0.214 28.298 28.738 -0.377 0.000 0.907 253 Q HN 0.486 nan 8.270 nan 0.000 0.439 254 H N -0.992 117.717 119.070 -0.601 0.000 2.389 254 H HA -0.049 4.507 4.556 0.000 0.000 0.299 254 H C 1.526 176.262 175.328 -0.987 0.000 1.081 254 H CA 1.325 56.899 56.048 -0.790 0.000 1.345 254 H CB -0.028 29.218 29.762 -0.860 0.000 1.393 254 H HN 0.236 nan 8.280 nan 0.000 0.520 255 L N 0.424 121.144 121.223 -0.837 0.000 1.994 255 L HA -0.131 4.209 4.340 0.000 0.000 0.208 255 L C 1.960 178.558 176.870 -0.454 0.000 1.071 255 L CA 1.533 55.917 54.840 -0.760 0.000 0.745 255 L CB -0.634 41.104 42.059 -0.534 0.000 0.892 255 L HN 0.282 nan 8.230 nan 0.000 0.431 256 I N 0.101 120.467 120.570 -0.340 0.000 2.208 256 I HA -0.336 3.834 4.170 0.000 0.000 0.245 256 I C 1.730 177.701 176.117 -0.243 0.000 1.097 256 I CA 1.433 62.594 61.300 -0.232 0.000 1.363 256 I CB -0.513 37.361 38.000 -0.210 0.000 1.051 256 I HN 0.411 nan 8.210 nan 0.000 0.413 257 N N -0.643 117.865 118.700 -0.321 0.000 2.457 257 N HA -0.161 4.579 4.740 0.000 0.000 0.180 257 N C 1.661 177.029 175.510 -0.237 0.000 1.050 257 N CA 0.910 53.789 53.050 -0.284 0.000 0.906 257 N CB -0.339 37.931 38.487 -0.362 0.000 0.968 257 N HN 0.497 nan 8.380 nan 0.000 0.445 258 H N 0.257 119.092 119.070 -0.392 0.000 2.418 258 H HA 0.084 4.640 4.556 0.000 0.000 0.300 258 H C 1.813 177.043 175.328 -0.162 0.000 1.041 258 H CA 0.861 56.716 56.048 -0.322 0.000 1.364 258 H CB 0.035 29.465 29.762 -0.553 0.000 1.439 258 H HN -0.043 nan 8.280 nan 0.000 0.540 259 V N -1.098 118.694 119.914 -0.203 0.000 2.828 259 V HA -0.089 4.031 4.120 0.000 0.000 0.260 259 V C 2.246 178.283 176.094 -0.096 0.000 1.101 259 V CA 1.800 64.043 62.300 -0.096 0.000 1.123 259 V CB -1.316 30.503 31.823 -0.007 0.000 0.704 259 V HN 0.487 nan 8.190 nan 0.000 0.493 260 G N -0.090 108.630 108.800 -0.132 0.000 2.448 260 G HA2 -0.167 3.794 3.960 0.000 0.000 0.218 260 G HA3 -0.167 3.794 3.960 0.000 0.000 0.218 260 G C 1.744 176.583 174.900 -0.101 0.000 1.135 260 G CA 0.612 45.657 45.100 -0.092 0.000 0.784 260 G HN 0.540 nan 8.290 nan 0.000 0.543 261 R N 0.104 120.496 120.500 -0.180 0.000 2.161 261 R HA 0.290 4.630 4.340 0.000 0.000 0.213 261 R C 1.413 177.642 176.300 -0.119 0.000 1.055 261 R CA 1.003 57.008 56.100 -0.158 0.000 0.996 261 R CB -0.182 29.998 30.300 -0.201 0.000 0.901 261 R HN 0.399 nan 8.270 nan 0.000 0.456 262 G N -0.033 108.685 108.800 -0.138 0.000 2.632 262 G HA2 -0.307 3.654 3.960 0.000 0.000 0.224 262 G HA3 -0.307 3.654 3.960 0.000 0.000 0.224 262 G C -0.220 174.722 174.900 0.071 0.000 1.341 262 G CA -0.168 44.940 45.100 0.014 0.000 0.880 262 G HN 0.462 nan 8.290 nan 0.000 0.566 263 T N -2.149 112.503 114.554 0.163 0.000 2.937 263 T HA 0.738 5.089 4.350 0.000 0.000 0.283 263 T C -1.334 173.410 174.700 0.074 0.000 1.012 263 T CA -0.691 61.529 62.100 0.200 0.000 0.997 263 T CB 2.271 71.308 68.868 0.282 0.000 1.136 263 T HN 0.332 nan 8.240 nan 0.000 0.551 264 P HA -0.001 nan 4.420 nan 0.000 0.215 264 P C 1.430 178.637 177.300 -0.155 0.000 1.153 264 P CA 1.117 64.157 63.100 -0.099 0.000 0.853 264 P CB 0.122 31.590 31.700 -0.386 0.000 0.788 265 R N -2.497 117.834 120.500 -0.280 0.000 2.254 265 R HA 0.065 4.405 4.340 0.000 0.000 0.195 265 R C 0.394 176.335 176.300 -0.597 0.000 0.957 265 R CA 0.507 56.294 56.100 -0.522 0.000 1.024 265 R CB 0.060 30.052 30.300 -0.512 0.000 0.952 265 R HN 0.370 nan 8.270 nan 0.000 0.484 266 H N 0.836 119.816 119.070 -0.150 0.000 2.448 266 H HA 0.231 4.787 4.556 0.000 0.000 0.237 266 H C -2.430 172.860 175.328 -0.063 0.000 1.391 266 H CA -1.977 53.971 56.048 -0.166 0.000 1.477 266 H CB 1.262 30.826 29.762 -0.329 0.000 1.520 266 H HN 0.043 nan 8.280 nan 0.000 0.502 267 P HA 0.258 nan 4.420 nan 0.000 0.272 267 P C 0.598 177.913 177.300 0.025 0.000 1.223 267 P CA 0.518 63.626 63.100 0.013 0.000 0.784 267 P CB 1.606 33.303 31.700 -0.004 0.000 0.923 268 G N 0.333 109.144 108.800 0.017 0.000 2.539 268 G HA2 0.277 4.237 3.960 0.000 0.000 0.686 268 G HA3 0.277 4.237 3.960 0.000 0.000 0.686 268 G C -0.651 174.269 174.900 0.033 0.000 1.258 268 G CA -0.411 44.702 45.100 0.022 0.000 0.846 268 G HN 0.553 nan 8.290 nan 0.000 0.647 269 A N 0.208 123.044 122.820 0.027 0.000 2.540 269 A HA 0.552 4.873 4.320 0.000 0.000 0.239 269 A C 0.667 178.298 177.584 0.078 0.000 1.061 269 A CA 0.520 52.576 52.037 0.033 0.000 0.758 269 A CB -0.104 18.908 19.000 0.021 0.000 0.991 269 A HN 1.224 nan 8.150 nan 0.000 0.502 270 I N 1.858 122.487 120.570 0.099 0.000 2.339 270 I HA 0.198 4.369 4.170 0.000 0.000 0.290 270 I C 0.532 176.727 176.117 0.130 0.000 0.994 270 I CA -0.283 61.108 61.300 0.152 0.000 1.191 270 I CB 1.569 39.713 38.000 0.239 0.000 1.343 270 I HN 0.803 nan 8.210 nan 0.000 0.458 271 E N 5.202 125.483 120.200 0.134 0.000 2.351 271 E HA 0.168 4.518 4.350 0.000 0.000 0.266 271 E C -0.968 175.712 176.600 0.132 0.000 1.031 271 E CA 0.240 56.709 56.400 0.115 0.000 0.911 271 E CB 0.654 30.472 29.700 0.197 0.000 0.986 271 E HN 0.546 nan 8.360 nan 0.000 0.446 272 T N 4.204 118.767 114.554 0.014 0.000 2.893 272 T HA 0.365 4.715 4.350 0.000 0.000 0.293 272 T C -1.444 173.174 174.700 -0.136 0.000 1.027 272 T CA -0.521 61.623 62.100 0.074 0.000 0.988 272 T CB 0.570 69.507 68.868 0.114 0.000 1.043 272 T HN 0.281 nan 8.240 nan 0.000 0.461 273 Y N 1.434 121.824 120.300 0.150 0.000 2.331 273 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 273 Y C 0.200 176.217 175.900 0.196 0.000 0.960 273 Y CA -1.075 57.123 58.100 0.164 0.000 1.130 273 Y CB 0.928 39.486 38.460 0.162 0.000 1.164 273 Y HN 0.496 nan 8.280 nan 0.000 0.458 274 I N 4.147 124.901 120.570 0.307 0.000 2.441 274 I HA 0.098 4.268 4.170 0.000 0.000 0.287 274 I C -0.632 175.709 176.117 0.374 0.000 1.049 274 I CA -0.266 61.229 61.300 0.325 0.000 1.381 274 I CB 0.650 38.824 38.000 0.290 0.000 1.409 274 I HN 0.491 nan 8.210 nan 0.000 0.523 275 F N 6.932 127.045 119.950 0.271 0.000 2.361 275 F HA 0.710 5.237 4.527 0.000 0.000 0.364 275 F C 0.031 176.038 175.800 0.345 0.000 1.117 275 F CA -0.171 57.985 58.000 0.261 0.000 1.071 275 F CB 0.635 39.732 39.000 0.162 0.000 1.188 275 F HN 0.514 nan 8.300 nan 0.000 0.464 276 A N 5.382 128.194 122.820 -0.012 0.000 2.568 276 A HA 0.503 4.823 4.320 0.000 0.000 0.291 276 A C 0.210 177.741 177.584 -0.089 0.000 1.159 276 A CA -0.702 51.149 52.037 -0.310 0.000 0.679 276 A CB 1.187 19.546 19.000 -1.070 0.000 1.285 276 A HN 0.762 nan 8.150 nan 0.000 0.428 277 M N -0.152 119.390 119.600 -0.097 0.000 2.067 277 M HA 0.194 4.674 4.480 0.000 0.000 0.260 277 M C -0.451 175.602 176.300 -0.410 0.000 1.069 277 M CA 2.027 57.161 55.300 -0.277 0.000 1.117 277 M CB -0.550 31.806 32.600 -0.407 0.000 1.334 277 M HN 0.541 nan 8.290 nan 0.000 0.407 278 F N -0.615 119.398 119.950 0.106 0.000 2.579 278 F HA 0.405 4.932 4.527 0.000 0.000 0.324 278 F C 0.157 176.015 175.800 0.095 0.000 1.058 278 F CA -1.573 56.493 58.000 0.111 0.000 0.944 278 F CB 0.476 39.548 39.000 0.121 0.000 1.245 278 F HN -0.177 nan 8.300 nan 0.000 0.477 279 N N 1.285 120.182 118.700 0.328 0.000 2.513 279 N HA 0.150 4.890 4.740 0.000 0.000 0.268 279 N C -0.959 174.702 175.510 0.252 0.000 1.180 279 N CA -0.060 53.140 53.050 0.249 0.000 0.948 279 N CB 0.490 39.111 38.487 0.224 0.000 1.083 279 N HN 0.579 nan 8.380 nan 0.000 0.455 280 E N 0.929 121.267 120.200 0.229 0.000 2.114 280 E HA 0.101 4.451 4.350 0.000 0.000 0.266 280 E C 0.456 177.149 176.600 0.156 0.000 0.896 280 E CA -0.614 55.899 56.400 0.189 0.000 0.750 280 E CB 0.619 30.436 29.700 0.195 0.000 1.121 280 E HN 0.490 nan 8.360 nan 0.000 0.413 281 N N 2.875 121.647 118.700 0.121 0.000 2.520 281 N HA -0.191 4.549 4.740 0.000 0.000 0.185 281 N C 0.716 176.274 175.510 0.081 0.000 1.068 281 N CA 0.908 54.016 53.050 0.096 0.000 0.911 281 N CB 0.178 38.711 38.487 0.076 0.000 0.961 281 N HN 0.425 nan 8.380 nan 0.000 0.446 282 Q N -0.649 119.200 119.800 0.081 0.000 2.246 282 Q HA 0.217 4.557 4.340 0.000 0.000 0.202 282 Q C -0.127 175.917 176.000 0.073 0.000 0.883 282 Q CA -0.053 55.789 55.803 0.066 0.000 0.952 282 Q CB 0.572 29.341 28.738 0.052 0.000 1.078 282 Q HN 0.360 nan 8.270 nan 0.000 0.493 283 K N 0.548 121.006 120.400 0.098 0.000 2.209 283 K HA 0.164 4.484 4.320 0.000 0.000 0.238 283 K C -0.372 176.283 176.600 0.091 0.000 1.028 283 K CA -0.816 55.535 56.287 0.107 0.000 0.935 283 K CB 0.652 33.255 32.500 0.170 0.000 1.162 283 K HN -0.038 nan 8.250 nan 0.000 0.485 284 D N 1.191 121.643 120.400 0.087 0.000 2.423 284 D HA -0.024 4.617 4.640 0.000 0.000 0.238 284 D C -0.282 176.059 176.300 0.068 0.000 1.142 284 D CA 0.287 54.327 54.000 0.067 0.000 0.884 284 D CB 0.619 41.455 40.800 0.060 0.000 1.199 284 D HN 0.404 nan 8.370 nan 0.000 0.438 285 S N 0.241 115.970 115.700 0.049 0.000 2.549 285 S HA 0.523 4.993 4.470 0.000 0.000 0.283 285 S C 0.821 175.440 174.600 0.033 0.000 1.320 285 S CA -0.029 58.195 58.200 0.041 0.000 1.058 285 S CB 1.296 64.515 63.200 0.031 0.000 0.882 285 S HN 0.826 nan 8.310 nan 0.000 0.498 286 G N 0.858 109.672 108.800 0.023 0.000 2.295 286 G HA2 -0.132 3.828 3.960 0.000 0.000 0.195 286 G HA3 -0.132 3.828 3.960 0.000 0.000 0.195 286 G C 0.531 175.409 174.900 -0.038 0.000 1.269 286 G CA 0.254 45.355 45.100 0.001 0.000 1.170 286 G HN 1.777 nan 8.290 nan 0.000 0.511 287 V N -1.500 118.363 119.914 -0.085 0.000 2.469 287 V HA -0.029 4.091 4.120 0.000 0.000 0.251 287 V C 2.269 178.174 176.094 -0.314 0.000 1.064 287 V CA 2.920 65.056 62.300 -0.273 0.000 1.066 287 V CB -0.688 30.933 31.823 -0.335 0.000 0.667 287 V HN 0.623 nan 8.190 nan 0.000 0.461 288 E N 0.696 120.911 120.200 0.024 0.000 2.209 288 E HA -0.231 4.119 4.350 0.000 0.000 0.196 288 E C 2.147 178.929 176.600 0.304 0.000 0.993 288 E CA 1.675 58.264 56.400 0.314 0.000 0.819 288 E CB -0.232 29.626 29.700 0.264 0.000 0.745 288 E HN 0.807 nan 8.360 nan 0.000 0.477 289 Q N -0.155 119.723 119.800 0.130 0.000 2.280 289 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 289 Q C 0.240 176.307 176.000 0.111 0.000 0.890 289 Q CA -0.065 55.825 55.803 0.145 0.000 0.947 289 Q CB 0.475 29.276 28.738 0.105 0.000 1.081 289 Q HN 0.119 nan 8.270 nan 0.000 0.502 290 N N -0.897 117.799 118.700 -0.005 0.000 2.553 290 N HA 0.070 4.810 4.740 0.000 0.000 0.298 290 N C -0.619 174.842 175.510 -0.082 0.000 1.596 290 N CA 0.004 53.028 53.050 -0.043 0.000 0.910 290 N CB 0.339 38.766 38.487 -0.100 0.000 1.336 290 N HN 0.292 nan 8.380 nan 0.000 0.497 291 W N 0.766 122.155 121.300 0.147 0.000 3.278 291 W HA 0.294 4.954 4.660 0.000 0.000 0.308 291 W C 1.523 178.112 176.519 0.116 0.000 1.253 291 W CA -0.436 57.025 57.345 0.193 0.000 1.759 291 W CB 0.526 30.193 29.460 0.344 0.000 1.093 291 W HN 0.003 nan 8.180 nan 0.000 0.648 292 G N 0.553 109.496 108.800 0.238 0.000 2.527 292 G HA2 0.236 4.196 3.960 0.000 0.000 0.248 292 G HA3 0.236 4.196 3.960 0.000 0.000 0.248 292 G C 0.398 175.252 174.900 -0.077 0.000 1.231 292 G CA -0.431 44.722 45.100 0.088 0.000 0.838 292 G HN 0.102 nan 8.290 nan 0.000 0.570 293 L N 0.120 121.238 121.223 -0.176 0.000 2.375 293 L HA 0.288 4.628 4.340 0.000 0.000 0.215 293 L C 0.031 176.357 176.870 -0.907 0.000 1.108 293 L CA 0.445 54.967 54.840 -0.530 0.000 0.830 293 L CB -0.106 41.761 42.059 -0.319 0.000 0.959 293 L HN 0.330 nan 8.230 nan 0.000 0.457 294 F N -2.837 116.880 119.950 -0.389 0.000 2.577 294 F HA 0.443 4.970 4.527 0.000 0.000 0.318 294 F C -0.223 175.543 175.800 -0.057 0.000 1.065 294 F CA -1.101 56.721 58.000 -0.296 0.000 0.929 294 F CB 1.044 39.868 39.000 -0.294 0.000 1.237 294 F HN -0.334 nan 8.300 nan 0.000 0.468 295 Y N 1.699 122.182 120.300 0.304 0.000 2.316 295 Y HA 0.271 4.821 4.550 0.000 0.000 0.324 295 Y C -1.476 174.615 175.900 0.319 0.000 1.267 295 Y CA -1.883 56.368 58.100 0.251 0.000 1.311 295 Y CB 0.256 38.803 38.460 0.145 0.000 1.267 295 Y HN 0.343 nan 8.280 nan 0.000 0.516 296 P HA -0.170 nan 4.420 nan 0.000 0.221 296 P C 0.600 177.920 177.300 0.034 0.000 1.145 296 P CA 1.615 64.737 63.100 0.038 0.000 0.795 296 P CB 0.141 31.845 31.700 0.007 0.000 0.775 297 N N -0.831 117.954 118.700 0.142 0.000 2.449 297 N HA -0.026 4.714 4.740 0.000 0.000 0.191 297 N C 0.680 176.270 175.510 0.135 0.000 1.161 297 N CA 0.280 53.388 53.050 0.097 0.000 0.863 297 N CB -0.827 37.703 38.487 0.071 0.000 0.980 297 N HN 0.116 nan 8.380 nan 0.000 0.458 298 M N -2.584 117.147 119.600 0.219 0.000 2.990 298 M HA -0.205 4.275 4.480 0.000 0.000 0.206 298 M C -0.904 175.555 176.300 0.264 0.000 0.594 298 M CA 0.878 56.300 55.300 0.203 0.000 0.787 298 M CB -1.160 31.485 32.600 0.076 0.000 2.812 298 M HN 0.154 nan 8.290 nan 0.000 0.300 299 Q N 1.076 121.068 119.800 0.320 0.000 2.299 299 Q HA 0.284 4.624 4.340 0.000 0.000 0.246 299 Q C 0.111 176.274 176.000 0.272 0.000 0.935 299 Q CA -0.107 55.886 55.803 0.316 0.000 0.887 299 Q CB 0.753 29.684 28.738 0.321 0.000 1.223 299 Q HN 0.290 nan 8.270 nan 0.000 0.439 300 H N 1.128 120.270 119.070 0.121 0.000 2.848 300 H HA 0.001 4.557 4.556 0.000 0.000 0.341 300 H C 1.106 176.260 175.328 -0.290 0.000 1.060 300 H CA 0.030 55.904 56.048 -0.290 0.000 1.444 300 H CB 1.080 30.674 29.762 -0.279 0.000 1.446 300 H HN 0.359 nan 8.280 nan 0.000 0.583 301 V N 4.530 124.103 119.914 -0.569 0.000 2.591 301 V HA -0.132 3.988 4.120 0.000 0.000 0.249 301 V C -0.069 175.907 176.094 -0.197 0.000 1.053 301 V CA 1.279 63.225 62.300 -0.590 0.000 1.068 301 V CB -0.606 30.725 31.823 -0.820 0.000 0.689 301 V HN 0.696 nan 8.190 nan 0.000 0.462 302 Y N -3.478 116.760 120.300 -0.104 0.000 2.641 302 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 302 Y C -3.413 172.398 175.900 -0.148 0.000 1.174 302 Y CA -3.885 54.165 58.100 -0.084 0.000 1.057 302 Y CB 0.219 38.632 38.460 -0.079 0.000 1.322 302 Y HN -0.214 nan 8.280 nan 0.000 0.457 303 P HA 0.352 nan 4.420 nan 0.000 0.271 303 P C -0.925 176.288 177.300 -0.145 0.000 1.216 303 P CA 0.168 63.151 63.100 -0.195 0.000 0.776 303 P CB 0.712 32.318 31.700 -0.157 0.000 0.881 304 I N 2.559 122.941 120.570 -0.312 0.000 2.644 304 I HA 0.228 4.398 4.170 0.000 0.000 0.291 304 I C -0.636 175.168 176.117 -0.521 0.000 1.180 304 I CA -0.493 60.550 61.300 -0.429 0.000 1.040 304 I CB 2.204 39.830 38.000 -0.623 0.000 1.255 304 I HN 0.253 nan 8.210 nan 0.000 0.422 305 N N 5.951 124.372 118.700 -0.465 0.000 2.469 305 N HA 0.433 5.173 4.740 0.000 0.000 0.253 305 N C -0.548 174.756 175.510 -0.344 0.000 0.970 305 N CA -0.241 52.623 53.050 -0.309 0.000 0.940 305 N CB 1.423 39.786 38.487 -0.206 0.000 1.128 305 N HN 0.238 nan 8.380 nan 0.000 0.503 306 F N 0.000 119.906 119.950 -0.074 0.000 2.286 306 F HA 0.000 4.527 4.527 0.000 0.000 0.279 306 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 306 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574