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 3nre_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTIYTLSHG SLKLDVSDQG GVIEGFWRDT TPLLRPGKKS GVATDASCFP DATA SEQUENCE LVPFANRVSG NRFVWQGREY QLQPNVEWDA HYLHGDGWLG EWQCVSHSDD DATA SEQUENCE SLCLVYEHRS GVYHYRVSQA FHLTADTLTV TLSVTNQGAE TLPFGTGWHP DATA SEQUENCE YFPLSPQTRI QAQASGYWLE REQWLAGEFC EQLPQELDFN QPAPLPRQWV DATA SEQUENCE NNGFAGWNGQ ARIEQPQEGY AIIXETTPPA PCYFIFVSDP AFDKGYAFDF DATA SEQUENCE FCLEPXSHAP DDHHRPEGGD LIALAPGEST TSEXSLRVEW L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.900 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 I N 2.991 123.352 120.570 -0.348 0.000 2.389 3 I HA 0.423 4.595 4.170 0.003 0.000 0.288 3 I C -1.007 174.887 176.117 -0.371 0.000 0.999 3 I CA -0.845 60.304 61.300 -0.252 0.000 1.129 3 I CB 1.235 39.166 38.000 -0.115 0.000 1.288 3 I HN 0.693 nan 8.210 nan 0.000 0.444 4 Y N 3.728 123.949 120.300 -0.131 0.000 2.341 4 Y HA 0.422 4.974 4.550 0.004 0.000 0.337 4 Y C 0.742 176.578 175.900 -0.107 0.000 1.014 4 Y CA -0.514 57.476 58.100 -0.184 0.000 1.111 4 Y CB 1.786 39.930 38.460 -0.527 0.000 1.194 4 Y HN 0.389 nan 8.280 nan 0.000 0.462 5 T N 5.218 119.882 114.554 0.184 0.000 2.797 5 T HA 0.608 4.960 4.350 0.003 0.000 0.279 5 T C -0.768 174.077 174.700 0.242 0.000 0.991 5 T CA -0.592 61.605 62.100 0.162 0.000 0.979 5 T CB 0.560 69.501 68.868 0.121 0.000 0.943 5 T HN 0.212 nan 8.240 nan 0.000 0.444 6 L N 2.863 124.182 121.223 0.160 0.000 2.330 6 L HA 0.817 5.158 4.340 0.003 0.000 0.271 6 L C 0.228 177.169 176.870 0.118 0.000 1.013 6 L CA -0.413 54.515 54.840 0.147 0.000 0.816 6 L CB 2.005 44.118 42.059 0.089 0.000 1.287 6 L HN 0.819 nan 8.230 nan 0.000 0.435 7 S N -0.043 115.715 115.700 0.097 0.000 2.550 7 S HA 0.748 5.220 4.470 0.003 0.000 0.270 7 S C -1.332 173.329 174.600 0.102 0.000 1.145 7 S CA -0.771 57.490 58.200 0.101 0.000 0.852 7 S CB 1.541 64.783 63.200 0.069 0.000 1.119 7 S HN 0.786 nan 8.310 nan 0.000 0.465 8 H N -0.015 119.068 119.070 0.021 0.000 3.083 8 H HA 0.543 5.100 4.556 0.003 0.000 0.339 8 H C 0.700 176.035 175.328 0.012 0.000 1.020 8 H CA 0.562 56.611 56.048 0.002 0.000 1.360 8 H CB 0.755 30.500 29.762 -0.029 0.000 1.811 8 H HN 1.579 nan 8.280 nan 0.000 0.493 9 G N 2.299 111.172 108.800 0.121 0.000 2.591 9 G HA2 -0.409 3.553 3.960 0.003 0.000 0.298 9 G HA3 -0.409 3.553 3.960 0.003 0.000 0.298 9 G C 1.217 176.165 174.900 0.081 0.000 1.195 9 G CA 0.784 45.963 45.100 0.132 0.000 0.989 9 G HN 1.163 nan 8.290 nan 0.000 0.551 10 S N 0.098 115.842 115.700 0.073 0.000 2.593 10 S HA 0.487 4.959 4.470 0.003 0.000 0.217 10 S C 1.043 175.670 174.600 0.044 0.000 0.966 10 S CA 0.486 58.712 58.200 0.043 0.000 0.914 10 S CB 0.041 63.257 63.200 0.027 0.000 0.776 10 S HN 0.626 nan 8.310 nan 0.000 0.523 11 L N 1.955 123.226 121.223 0.079 0.000 2.312 11 L HA 0.542 4.884 4.340 0.003 0.000 0.281 11 L C 0.033 177.016 176.870 0.188 0.000 1.070 11 L CA -0.389 54.521 54.840 0.117 0.000 0.805 11 L CB 1.306 43.462 42.059 0.161 0.000 1.174 11 L HN 0.171 nan 8.230 nan 0.000 0.434 12 K N 3.497 124.064 120.400 0.278 0.000 2.464 12 K HA 0.643 4.965 4.320 0.003 0.000 0.253 12 K C -1.992 174.887 176.600 0.465 0.000 0.933 12 K CA -0.741 55.741 56.287 0.325 0.000 0.801 12 K CB 2.520 35.193 32.500 0.289 0.000 1.271 12 K HN 0.392 nan 8.250 nan 0.000 0.430 13 L N 2.935 124.337 121.223 0.299 0.000 2.436 13 L HA 0.479 4.821 4.340 0.003 0.000 0.268 13 L C -1.811 175.123 176.870 0.106 0.000 0.974 13 L CA -0.247 54.682 54.840 0.148 0.000 0.826 13 L CB 1.993 44.008 42.059 -0.073 0.000 1.291 13 L HN 0.609 nan 8.230 nan 0.000 0.406 14 D N 3.563 124.015 120.400 0.086 0.000 2.278 14 D HA 0.650 5.292 4.640 0.003 0.000 0.245 14 D C -0.995 175.232 176.300 -0.121 0.000 1.052 14 D CA 0.048 54.076 54.000 0.047 0.000 0.834 14 D CB 2.486 43.394 40.800 0.178 0.000 1.194 14 D HN 0.253 nan 8.370 nan 0.000 0.481 15 V N 1.104 120.915 119.914 -0.171 0.000 2.735 15 V HA 0.546 4.667 4.120 0.003 0.000 0.310 15 V C -0.048 175.980 176.094 -0.110 0.000 1.061 15 V CA -0.745 61.385 62.300 -0.283 0.000 0.913 15 V CB 2.133 33.575 31.823 -0.634 0.000 1.005 15 V HN 0.493 nan 8.190 nan 0.000 0.428 16 S N 1.104 116.740 115.700 -0.106 0.000 2.537 16 S HA 0.353 4.825 4.470 0.003 0.000 0.301 16 S C 0.671 175.260 174.600 -0.019 0.000 1.092 16 S CA -0.456 57.720 58.200 -0.040 0.000 1.048 16 S CB 1.447 64.615 63.200 -0.052 0.000 1.053 16 S HN 0.944 nan 8.310 nan 0.000 0.501 17 D N 2.235 122.683 120.400 0.080 0.000 2.371 17 D HA -0.061 4.580 4.640 0.003 0.000 0.221 17 D C -0.066 176.302 176.300 0.114 0.000 0.986 17 D CA 0.564 54.646 54.000 0.138 0.000 0.899 17 D CB -0.088 40.856 40.800 0.240 0.000 0.902 17 D HN 0.390 nan 8.370 nan 0.000 0.530 18 Q N 0.553 120.376 119.800 0.038 0.000 2.423 18 Q HA 0.429 4.771 4.340 0.003 0.000 0.235 18 Q C 1.154 177.147 176.000 -0.011 0.000 1.100 18 Q CA 0.390 56.211 55.803 0.031 0.000 0.908 18 Q CB 0.696 29.430 28.738 -0.008 0.000 1.312 18 Q HN 0.433 nan 8.270 nan 0.000 0.497 19 G N 1.867 110.700 108.800 0.056 0.000 2.179 19 G HA2 -0.303 3.659 3.960 0.003 0.000 0.260 19 G HA3 -0.303 3.659 3.960 0.003 0.000 0.260 19 G C 0.729 175.456 174.900 -0.288 0.000 0.977 19 G CA 0.255 45.372 45.100 0.029 0.000 0.641 19 G HN 1.227 nan 8.290 nan 0.000 0.533 20 G N -1.549 106.809 108.800 -0.736 0.000 2.221 20 G HA2 0.101 4.063 3.960 0.003 0.000 0.265 20 G HA3 0.101 4.063 3.960 0.003 0.000 0.265 20 G C 0.867 175.564 174.900 -0.338 0.000 1.041 20 G CA 1.322 45.807 45.100 -1.025 0.000 0.807 20 G HN 2.330 nan 8.290 nan 0.000 0.502 21 V N -1.784 118.035 119.914 -0.157 0.000 2.644 21 V HA 0.754 4.876 4.120 0.003 0.000 0.295 21 V C 1.039 177.094 176.094 -0.065 0.000 1.053 21 V CA -1.556 60.741 62.300 -0.006 0.000 0.987 21 V CB 1.500 33.355 31.823 0.052 0.000 1.006 21 V HN 0.305 nan 8.190 nan 0.000 0.472 22 I N 3.483 124.035 120.570 -0.030 0.000 2.588 22 I HA 0.241 4.412 4.170 0.003 0.000 0.283 22 I C 1.124 177.172 176.117 -0.115 0.000 1.119 22 I CA 0.151 61.373 61.300 -0.130 0.000 1.419 22 I CB 0.846 38.767 38.000 -0.131 0.000 1.394 22 I HN 0.764 nan 8.210 nan 0.000 0.562 23 E N 4.200 124.321 120.200 -0.131 0.000 2.511 23 E HA 0.275 4.627 4.350 0.003 0.000 0.209 23 E C 0.465 176.976 176.600 -0.149 0.000 0.986 23 E CA -0.060 56.282 56.400 -0.097 0.000 0.974 23 E CB 1.406 31.085 29.700 -0.035 0.000 1.030 23 E HN 0.865 nan 8.360 nan 0.000 0.490 24 G N 0.986 109.604 108.800 -0.305 0.000 2.519 24 G HA2 0.400 4.362 3.960 0.003 0.000 0.292 24 G HA3 0.400 4.362 3.960 0.003 0.000 0.292 24 G C -2.192 172.210 174.900 -0.830 0.000 1.507 24 G CA -0.686 43.877 45.100 -0.896 0.000 0.806 24 G HN -0.035 nan 8.290 nan 0.000 0.523 25 F N 1.523 120.713 119.950 -1.266 0.000 2.653 25 F HA 0.751 5.280 4.527 0.003 0.000 0.327 25 F C -1.723 173.703 175.800 -0.624 0.000 1.195 25 F CA -2.171 55.456 58.000 -0.622 0.000 0.993 25 F CB 1.109 39.881 39.000 -0.380 0.000 1.259 25 F HN 0.531 nan 8.300 nan 0.000 0.478 26 W N 4.648 125.889 121.300 -0.097 0.000 2.950 26 W HA 0.515 5.176 4.660 0.003 0.000 0.340 26 W C -0.779 175.555 176.519 -0.307 0.000 1.139 26 W CA -0.976 56.236 57.345 -0.222 0.000 1.188 26 W CB 2.349 31.756 29.460 -0.088 0.000 1.426 26 W HN 0.452 nan 8.180 nan 0.000 0.531 27 R N 2.529 122.967 120.500 -0.103 0.000 2.337 27 R HA 0.267 4.609 4.340 0.003 0.000 0.319 27 R C 0.391 176.669 176.300 -0.037 0.000 0.954 27 R CA 0.141 56.153 56.100 -0.146 0.000 0.840 27 R CB 0.143 30.233 30.300 -0.351 0.000 1.164 27 R HN 0.551 nan 8.270 nan 0.000 0.472 28 D N 1.464 121.864 120.400 0.001 0.000 3.740 28 D HA -0.297 4.345 4.640 0.003 0.000 0.147 28 D C 0.449 176.746 176.300 -0.005 0.000 0.885 28 D CA 2.918 56.920 54.000 0.004 0.000 1.051 28 D CB -0.972 39.840 40.800 0.020 0.000 0.480 28 D HN 0.705 nan 8.370 nan 0.000 0.469 29 T N -2.277 112.277 114.554 0.001 0.000 3.086 29 T HA 0.231 4.582 4.350 0.003 0.000 0.250 29 T C 0.598 175.371 174.700 0.122 0.000 1.074 29 T CA 0.380 62.475 62.100 -0.008 0.000 0.988 29 T CB -0.090 68.763 68.868 -0.025 0.000 0.988 29 T HN 0.237 nan 8.240 nan 0.000 0.530 30 T N 5.459 120.085 114.554 0.120 0.000 2.761 30 T HA 0.381 4.733 4.350 0.003 0.000 0.296 30 T C -2.729 172.057 174.700 0.144 0.000 0.934 30 T CA -1.168 61.001 62.100 0.116 0.000 1.091 30 T CB 1.080 69.955 68.868 0.011 0.000 0.896 30 T HN 0.171 nan 8.240 nan 0.000 0.515 31 P HA 0.260 nan 4.420 nan 0.000 0.276 31 P C 0.297 177.526 177.300 -0.117 0.000 1.243 31 P CA -0.283 62.793 63.100 -0.041 0.000 0.768 31 P CB 0.761 32.475 31.700 0.023 0.000 0.856 32 L N 2.146 123.181 121.223 -0.314 0.000 2.253 32 L HA 0.181 4.522 4.340 0.003 0.000 0.205 32 L C 1.010 177.856 176.870 -0.040 0.000 1.078 32 L CA 0.628 55.317 54.840 -0.252 0.000 0.805 32 L CB -0.178 41.461 42.059 -0.701 0.000 0.963 32 L HN 0.277 nan 8.230 nan 0.000 0.459 33 L N -0.529 120.597 121.223 -0.162 0.000 2.313 33 L HA 0.406 4.748 4.340 0.003 0.000 0.268 33 L C 0.372 177.129 176.870 -0.187 0.000 1.010 33 L CA -0.822 53.902 54.840 -0.194 0.000 0.814 33 L CB 1.639 43.551 42.059 -0.244 0.000 1.304 33 L HN 0.012 nan 8.230 nan 0.000 0.441 34 R N 2.025 122.447 120.500 -0.130 0.000 2.502 34 R HA 0.092 4.433 4.340 0.003 0.000 0.292 34 R C -2.357 173.844 176.300 -0.165 0.000 0.998 34 R CA -1.022 55.026 56.100 -0.086 0.000 1.056 34 R CB 0.382 30.631 30.300 -0.084 0.000 0.939 34 R HN 0.195 nan 8.270 nan 0.000 0.411 35 P HA 0.049 nan 4.420 nan 0.000 0.268 35 P C -0.458 176.796 177.300 -0.076 0.000 1.204 35 P CA 0.046 63.105 63.100 -0.068 0.000 0.768 35 P CB 1.025 32.818 31.700 0.155 0.000 0.842 36 G N 2.389 111.138 108.800 -0.085 0.000 2.503 36 G HA2 0.073 4.034 3.960 0.003 0.000 0.257 36 G HA3 0.073 4.034 3.960 0.003 0.000 0.257 36 G C 0.555 175.432 174.900 -0.038 0.000 1.214 36 G CA -0.536 44.508 45.100 -0.093 0.000 0.839 36 G HN 0.383 nan 8.290 nan 0.000 0.559 37 K N 0.041 120.403 120.400 -0.063 0.000 2.459 37 K HA 0.020 4.342 4.320 0.003 0.000 0.193 37 K C 0.560 177.145 176.600 -0.025 0.000 1.030 37 K CA 0.171 56.436 56.287 -0.036 0.000 1.026 37 K CB 0.036 32.505 32.500 -0.052 0.000 0.809 37 K HN 0.587 nan 8.250 nan 0.000 0.504 38 K N 0.474 120.856 120.400 -0.030 0.000 3.035 38 K HA -0.167 4.154 4.320 0.003 0.000 0.262 38 K C 0.710 177.290 176.600 -0.033 0.000 1.024 38 K CA 0.669 56.941 56.287 -0.026 0.000 0.748 38 K CB -1.823 30.671 32.500 -0.010 0.000 1.247 38 K HN 0.333 nan 8.250 nan 0.000 0.482 39 S N -1.547 114.127 115.700 -0.042 0.000 2.524 39 S HA 0.206 4.678 4.470 0.003 0.000 0.216 39 S C 1.505 176.078 174.600 -0.046 0.000 0.987 39 S CA 0.613 58.787 58.200 -0.042 0.000 0.909 39 S CB 0.814 63.984 63.200 -0.049 0.000 0.781 39 S HN 0.881 nan 8.310 nan 0.000 0.521 40 G N 0.385 109.155 108.800 -0.051 0.000 2.176 40 G HA2 -0.226 3.736 3.960 0.003 0.000 0.253 40 G HA3 -0.226 3.736 3.960 0.003 0.000 0.253 40 G C -0.015 174.837 174.900 -0.079 0.000 0.979 40 G CA 0.098 45.164 45.100 -0.056 0.000 0.641 40 G HN 0.796 nan 8.290 nan 0.000 0.530 41 V N 0.924 120.788 119.914 -0.083 0.000 2.347 41 V HA 0.676 4.798 4.120 0.003 0.000 0.280 41 V C 1.454 177.486 176.094 -0.103 0.000 1.021 41 V CA 0.227 62.464 62.300 -0.106 0.000 0.847 41 V CB 1.078 32.850 31.823 -0.085 0.000 0.990 41 V HN 0.749 nan 8.190 nan 0.000 0.444 42 A N 3.826 126.560 122.820 -0.144 0.000 1.972 42 A HA -0.130 4.191 4.320 0.003 0.000 0.219 42 A C 2.127 179.734 177.584 0.040 0.000 1.169 42 A CA 2.202 54.190 52.037 -0.083 0.000 0.635 42 A CB -0.506 18.349 19.000 -0.241 0.000 0.810 42 A HN 0.939 nan 8.150 nan 0.000 0.446 43 T N -3.081 111.481 114.554 0.014 0.000 3.118 43 T HA -0.007 4.345 4.350 0.003 0.000 0.260 43 T C 0.594 175.192 174.700 -0.171 0.000 1.139 43 T CA 1.114 63.272 62.100 0.096 0.000 1.085 43 T CB -0.125 68.805 68.868 0.103 0.000 0.934 43 T HN 0.344 nan 8.240 nan 0.000 0.518 44 D N 1.174 121.467 120.400 -0.179 0.000 2.349 44 D HA 0.444 5.085 4.640 0.003 0.000 0.214 44 D C 1.065 177.197 176.300 -0.279 0.000 1.063 44 D CA 0.007 53.861 54.000 -0.244 0.000 0.847 44 D CB 0.384 41.100 40.800 -0.139 0.000 0.933 44 D HN 0.606 nan 8.370 nan 0.000 0.513 45 A N -0.086 122.589 122.820 -0.242 0.000 2.336 45 A HA 0.449 4.770 4.320 0.003 0.000 0.291 45 A C 1.438 178.868 177.584 -0.258 0.000 1.266 45 A CA -0.231 51.709 52.037 -0.163 0.000 0.891 45 A CB 0.649 19.644 19.000 -0.008 0.000 1.366 45 A HN -0.006 nan 8.150 nan 0.000 0.507 46 S N -2.005 113.616 115.700 -0.131 0.000 2.470 46 S HA 0.176 4.648 4.470 0.003 0.000 0.222 46 S C 0.259 174.874 174.600 0.024 0.000 1.024 46 S CA 0.734 58.861 58.200 -0.122 0.000 0.931 46 S CB -0.398 62.687 63.200 -0.192 0.000 0.791 46 S HN 0.981 nan 8.310 nan 0.000 0.513 47 C N 1.535 120.889 119.300 0.091 0.000 3.247 47 C HA 0.640 5.102 4.460 0.003 0.000 0.375 47 C C -2.190 172.913 174.990 0.189 0.000 1.102 47 C CA -1.398 57.658 59.018 0.063 0.000 1.227 47 C CB 0.154 27.860 27.740 -0.055 0.000 1.586 47 C HN 0.428 nan 8.230 nan 0.000 0.544 48 F N 3.704 123.733 119.950 0.132 0.000 2.599 48 F HA 0.956 5.485 4.527 0.003 0.000 0.311 48 F C -2.839 172.983 175.800 0.037 0.000 1.076 48 F CA -2.688 55.363 58.000 0.086 0.000 0.937 48 F CB 1.008 40.076 39.000 0.113 0.000 1.282 48 F HN 0.409 nan 8.300 nan 0.000 0.460 49 P HA 0.378 nan 4.420 nan 0.000 0.281 49 P C -1.224 176.025 177.300 -0.085 0.000 1.249 49 P CA -0.354 62.691 63.100 -0.092 0.000 0.810 49 P CB 2.054 33.727 31.700 -0.045 0.000 1.008 50 L N 2.305 123.332 121.223 -0.326 0.000 2.316 50 L HA 0.657 4.998 4.340 0.003 0.000 0.280 50 L C -0.061 176.656 176.870 -0.254 0.000 1.006 50 L CA -0.780 53.889 54.840 -0.285 0.000 0.836 50 L CB 1.722 43.597 42.059 -0.306 0.000 1.221 50 L HN 0.152 nan 8.230 nan 0.000 0.418 51 V N 5.692 125.479 119.914 -0.211 0.000 2.882 51 V HA 0.433 4.554 4.120 0.003 0.000 0.295 51 V C -2.198 173.664 176.094 -0.387 0.000 1.273 51 V CA -0.824 61.321 62.300 -0.257 0.000 0.949 51 V CB 3.356 35.105 31.823 -0.123 0.000 1.071 51 V HN 0.536 nan 8.190 nan 0.000 0.432 52 P HA 0.237 nan 4.420 nan 0.000 0.261 52 P C -0.428 176.614 177.300 -0.429 0.000 1.352 52 P CA 0.320 63.012 63.100 -0.679 0.000 0.891 52 P CB -0.427 30.596 31.700 -1.128 0.000 1.383 53 F N -2.760 116.976 119.950 -0.357 0.000 2.817 53 F HA 0.763 5.292 4.527 0.002 0.000 0.317 53 F C -1.749 174.055 175.800 0.006 0.000 1.168 53 F CA -1.954 55.947 58.000 -0.165 0.000 0.911 53 F CB 0.290 39.123 39.000 -0.280 0.000 1.337 53 F HN -0.169 nan 8.300 nan 0.000 0.464 54 A N 1.854 124.990 122.820 0.526 0.000 2.312 54 A HA 0.709 5.031 4.320 0.003 0.000 0.328 54 A C 0.275 178.014 177.584 0.260 0.000 1.158 54 A CA -0.008 52.170 52.037 0.235 0.000 0.821 54 A CB 0.526 19.531 19.000 0.009 0.000 1.170 54 A HN 1.147 nan 8.150 nan 0.000 0.490 55 N N -0.537 118.241 118.700 0.129 0.000 1.476 55 N HA -0.173 4.569 4.740 0.003 0.000 0.130 55 N C -0.298 175.161 175.510 -0.085 0.000 0.863 55 N CA 1.367 54.283 53.050 -0.223 0.000 0.896 55 N CB -0.481 37.809 38.487 -0.328 0.000 1.018 55 N HN 0.854 nan 8.380 nan 0.000 0.624 56 R N -0.104 120.360 120.500 -0.061 0.000 2.854 56 R HA 0.679 5.021 4.340 0.003 0.000 0.271 56 R C -0.895 175.398 176.300 -0.012 0.000 0.996 56 R CA -0.812 55.304 56.100 0.026 0.000 0.961 56 R CB 1.850 32.097 30.300 -0.089 0.000 1.182 56 R HN 0.242 nan 8.270 nan 0.000 0.479 57 V N 1.987 121.913 119.914 0.020 0.000 2.313 57 V HA 0.168 4.290 4.120 0.003 0.000 0.278 57 V C -0.184 175.982 176.094 0.120 0.000 1.017 57 V CA -0.650 61.578 62.300 -0.120 0.000 0.823 57 V CB 1.425 33.028 31.823 -0.368 0.000 1.010 57 V HN 0.790 nan 8.190 nan 0.000 0.443 58 S N 3.739 119.521 115.700 0.138 0.000 2.575 58 S HA 0.351 4.823 4.470 0.003 0.000 0.295 58 S C 1.390 176.226 174.600 0.394 0.000 1.267 58 S CA 0.832 59.159 58.200 0.212 0.000 1.074 58 S CB 0.482 63.781 63.200 0.164 0.000 0.829 58 S HN 1.535 nan 8.310 nan 0.000 0.497 59 G N 3.326 112.424 108.800 0.497 0.000 2.199 59 G HA2 -0.314 3.647 3.960 0.003 0.000 0.254 59 G HA3 -0.314 3.647 3.960 0.003 0.000 0.254 59 G C 0.229 175.245 174.900 0.193 0.000 0.982 59 G CA -0.030 45.235 45.100 0.275 0.000 0.632 59 G HN 0.751 nan 8.290 nan 0.000 0.529 60 N N -0.940 117.917 118.700 0.261 0.000 2.735 60 N HA -0.175 4.567 4.740 0.003 0.000 0.248 60 N C 0.391 175.989 175.510 0.147 0.000 1.083 60 N CA 2.200 55.357 53.050 0.178 0.000 0.703 60 N CB -0.711 37.819 38.487 0.070 0.000 1.005 60 N HN 1.389 nan 8.380 nan 0.000 0.550 61 R N -0.966 119.662 120.500 0.213 0.000 2.692 61 R HA 0.812 5.154 4.340 0.003 0.000 0.269 61 R C -0.817 175.711 176.300 0.380 0.000 1.030 61 R CA -1.010 55.199 56.100 0.182 0.000 0.882 61 R CB 0.570 30.922 30.300 0.087 0.000 1.250 61 R HN 0.021 nan 8.270 nan 0.000 0.465 62 F N -2.132 117.922 119.950 0.173 0.000 2.741 62 F HA 0.758 5.287 4.527 0.003 0.000 0.311 62 F C -1.722 174.242 175.800 0.272 0.000 1.149 62 F CA -1.412 56.734 58.000 0.243 0.000 0.930 62 F CB 1.104 40.189 39.000 0.141 0.000 1.312 62 F HN 0.288 nan 8.300 nan 0.000 0.450 63 V N 2.502 122.673 119.914 0.428 0.000 2.483 63 V HA 0.369 4.490 4.120 0.003 0.000 0.295 63 V C -1.247 175.200 176.094 0.588 0.000 1.035 63 V CA -0.526 61.959 62.300 0.308 0.000 0.896 63 V CB 1.764 33.692 31.823 0.176 0.000 0.986 63 V HN 0.849 nan 8.190 nan 0.000 0.447 64 W N 4.861 126.353 121.300 0.319 0.000 2.968 64 W HA 0.344 5.005 4.660 0.001 0.000 0.337 64 W C -0.285 176.356 176.519 0.204 0.000 1.060 64 W CA -0.691 56.835 57.345 0.301 0.000 1.240 64 W CB 1.711 31.401 29.460 0.384 0.000 1.370 64 W HN 0.813 nan 8.180 nan 0.000 0.459 65 Q N 3.717 123.217 119.800 -0.500 0.000 2.435 65 Q HA -0.219 4.122 4.340 0.003 0.000 0.312 65 Q C 1.020 176.950 176.000 -0.117 0.000 1.333 65 Q CA 1.453 57.042 55.803 -0.356 0.000 0.883 65 Q CB -1.544 26.977 28.738 -0.361 0.000 1.170 65 Q HN 1.049 nan 8.270 nan 0.000 0.443 66 G N -0.095 108.653 108.800 -0.086 0.000 2.148 66 G HA2 -0.372 3.590 3.960 0.003 0.000 0.254 66 G HA3 -0.372 3.590 3.960 0.003 0.000 0.254 66 G C -0.030 174.831 174.900 -0.065 0.000 0.981 66 G CA 0.509 45.573 45.100 -0.060 0.000 0.670 66 G HN 0.452 nan 8.290 nan 0.000 0.528 67 R N 0.107 120.572 120.500 -0.058 0.000 2.561 67 R HA 0.564 4.905 4.340 0.003 0.000 0.297 67 R C -0.607 175.503 176.300 -0.318 0.000 0.969 67 R CA -0.792 55.179 56.100 -0.215 0.000 0.879 67 R CB 1.032 31.162 30.300 -0.283 0.000 1.178 67 R HN 0.136 nan 8.270 nan 0.000 0.445 68 E N 3.153 123.130 120.200 -0.372 0.000 2.194 68 E HA 0.145 4.497 4.350 0.003 0.000 0.284 68 E C -1.663 174.580 176.600 -0.595 0.000 1.035 68 E CA -0.045 56.150 56.400 -0.342 0.000 0.836 68 E CB 0.485 30.065 29.700 -0.200 0.000 1.070 68 E HN 0.386 nan 8.360 nan 0.000 0.401 69 Y N 2.589 122.612 120.300 -0.462 0.000 2.409 69 Y HA 0.397 4.949 4.550 0.003 0.000 0.339 69 Y C 0.078 175.722 175.900 -0.427 0.000 1.033 69 Y CA -0.679 57.096 58.100 -0.542 0.000 1.094 69 Y CB 1.861 39.725 38.460 -0.994 0.000 1.210 69 Y HN 0.417 nan 8.280 nan 0.000 0.456 70 Q N 3.199 122.955 119.800 -0.074 0.000 2.356 70 Q HA 0.611 4.952 4.340 0.003 0.000 0.270 70 Q C -1.531 174.474 176.000 0.007 0.000 1.058 70 Q CA -0.914 54.871 55.803 -0.029 0.000 0.802 70 Q CB 3.004 31.724 28.738 -0.031 0.000 1.303 70 Q HN 0.591 nan 8.270 nan 0.000 0.444 71 L N 1.757 122.988 121.223 0.012 0.000 2.325 71 L HA 0.434 4.776 4.340 0.003 0.000 0.278 71 L C -0.146 176.739 176.870 0.026 0.000 1.023 71 L CA -0.669 54.146 54.840 -0.041 0.000 0.811 71 L CB 1.563 43.531 42.059 -0.153 0.000 1.249 71 L HN 0.437 nan 8.230 nan 0.000 0.431 72 Q N 3.213 123.053 119.800 0.065 0.000 2.235 72 Q HA 0.404 4.746 4.340 0.003 0.000 0.256 72 Q C -2.295 173.820 176.000 0.192 0.000 0.951 72 Q CA -1.992 53.873 55.803 0.102 0.000 0.890 72 Q CB 1.434 30.224 28.738 0.088 0.000 1.279 72 Q HN 0.325 nan 8.270 nan 0.000 0.444 73 P HA -0.082 nan 4.420 nan 0.000 0.266 73 P C -0.526 176.813 177.300 0.064 0.000 1.195 73 P CA 0.285 63.438 63.100 0.088 0.000 0.768 73 P CB 0.598 32.300 31.700 0.002 0.000 0.838 74 N N 1.233 119.922 118.700 -0.017 0.000 2.227 74 N HA 0.040 4.782 4.740 0.003 0.000 0.196 74 N C 0.133 175.500 175.510 -0.239 0.000 1.142 74 N CA 0.056 53.042 53.050 -0.106 0.000 0.887 74 N CB -0.091 38.291 38.487 -0.173 0.000 1.022 74 N HN 0.262 nan 8.380 nan 0.000 0.500 75 V N -2.150 117.570 119.914 -0.324 0.000 2.823 75 V HA 0.514 4.635 4.120 0.003 0.000 0.312 75 V C 1.152 177.024 176.094 -0.369 0.000 1.072 75 V CA -0.391 61.629 62.300 -0.466 0.000 0.937 75 V CB 1.626 32.905 31.823 -0.905 0.000 1.013 75 V HN 0.093 nan 8.190 nan 0.000 0.430 76 E N 1.968 122.035 120.200 -0.221 0.000 2.204 76 E HA -0.133 4.219 4.350 0.003 0.000 0.194 76 E C 1.337 177.971 176.600 0.056 0.000 0.989 76 E CA 1.452 57.826 56.400 -0.044 0.000 0.824 76 E CB -0.543 29.184 29.700 0.045 0.000 0.756 76 E HN 1.082 nan 8.360 nan 0.000 0.477 77 W N 0.060 121.419 121.300 0.097 0.000 3.290 77 W HA 0.443 5.105 4.660 0.002 0.000 0.287 77 W C 0.044 176.756 176.519 0.321 0.000 1.288 77 W CA -0.192 57.256 57.345 0.172 0.000 1.725 77 W CB 0.014 29.555 29.460 0.135 0.000 1.103 77 W HN 0.036 nan 8.180 nan 0.000 0.670 78 D N 0.337 120.770 120.400 0.055 0.000 2.896 78 D HA 0.395 5.037 4.640 0.003 0.000 0.241 78 D C 0.739 177.086 176.300 0.079 0.000 1.188 78 D CA -0.244 53.881 54.000 0.207 0.000 0.879 78 D CB 2.432 43.207 40.800 -0.042 0.000 1.553 78 D HN -0.113 nan 8.370 nan 0.000 0.515 79 A N 3.241 126.131 122.820 0.116 0.000 2.067 79 A HA -0.067 4.254 4.320 0.003 0.000 0.219 79 A C 0.565 178.073 177.584 -0.127 0.000 1.158 79 A CA 1.016 53.039 52.037 -0.023 0.000 0.661 79 A CB -0.411 18.546 19.000 -0.072 0.000 0.801 79 A HN 0.629 nan 8.150 nan 0.000 0.452 80 H N -2.440 116.681 119.070 0.085 0.000 2.502 80 H HA 0.408 4.966 4.556 0.003 0.000 0.327 80 H C -0.431 174.951 175.328 0.090 0.000 1.099 80 H CA -0.311 55.801 56.048 0.106 0.000 1.323 80 H CB 0.435 30.269 29.762 0.119 0.000 1.450 80 H HN 0.372 nan 8.280 nan 0.000 0.502 81 Y N 3.234 123.592 120.300 0.096 0.000 2.717 81 Y HA 0.181 4.732 4.550 0.002 0.000 0.330 81 Y C -1.014 174.915 175.900 0.049 0.000 1.217 81 Y CA -0.114 58.024 58.100 0.063 0.000 1.506 81 Y CB 0.123 38.643 38.460 0.101 0.000 1.268 81 Y HN 0.492 nan 8.280 nan 0.000 0.561 82 L N 6.939 127.925 121.223 -0.396 0.000 2.410 82 L HA 0.400 4.742 4.340 0.003 0.000 0.270 82 L C -0.707 175.865 176.870 -0.496 0.000 0.983 82 L CA -0.663 53.946 54.840 -0.385 0.000 0.822 82 L CB 1.127 42.982 42.059 -0.340 0.000 1.285 82 L HN 0.881 nan 8.230 nan 0.000 0.409 83 H N 2.848 121.621 119.070 -0.495 0.000 2.992 83 H HA -0.126 4.432 4.556 0.003 0.000 0.266 83 H C 0.869 175.793 175.328 -0.673 0.000 1.200 83 H CA 1.199 56.813 56.048 -0.723 0.000 1.135 83 H CB -1.613 27.340 29.762 -1.349 0.000 1.282 83 H HN 1.318 nan 8.280 nan 0.000 0.351 84 G N -0.031 108.407 108.800 -0.603 0.000 2.569 84 G HA2 -0.315 3.646 3.960 0.003 0.000 0.259 84 G HA3 -0.315 3.646 3.960 0.003 0.000 0.259 84 G C 0.635 175.464 174.900 -0.119 0.000 1.263 84 G CA 0.512 45.328 45.100 -0.474 0.000 0.928 84 G HN 0.374 nan 8.290 nan 0.000 0.572 85 D N 0.299 120.703 120.400 0.007 0.000 2.454 85 D HA 0.128 4.769 4.640 0.003 0.000 0.219 85 D C 2.368 178.704 176.300 0.060 0.000 1.081 85 D CA 1.043 55.067 54.000 0.039 0.000 0.867 85 D CB -0.351 40.365 40.800 -0.140 0.000 1.054 85 D HN 0.735 nan 8.370 nan 0.000 0.500 86 G N 1.996 110.893 108.800 0.162 0.000 2.469 86 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 86 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 86 G C 1.420 176.505 174.900 0.308 0.000 1.150 86 G CA 0.930 46.113 45.100 0.138 0.000 0.763 86 G HN 0.348 nan 8.290 nan 0.000 0.561 87 W N 0.831 122.125 121.300 -0.011 0.000 2.468 87 W HA 0.179 4.841 4.660 0.003 0.000 0.262 87 W C 1.189 177.608 176.519 -0.168 0.000 1.241 87 W CA 0.356 57.637 57.345 -0.106 0.000 1.232 87 W CB -0.988 28.277 29.460 -0.325 0.000 1.124 87 W HN 0.244 nan 8.180 nan 0.000 0.597 88 L N 0.456 121.402 121.223 -0.462 0.000 2.616 88 L HA 0.414 4.755 4.340 0.003 0.000 0.229 88 L C 1.433 178.151 176.870 -0.254 0.000 1.110 88 L CA 0.197 54.727 54.840 -0.515 0.000 0.884 88 L CB -0.461 41.225 42.059 -0.622 0.000 1.115 88 L HN -0.096 nan 8.230 nan 0.000 0.481 89 G N 0.016 108.663 108.800 -0.256 0.000 2.488 89 G HA2 0.336 4.298 3.960 0.003 0.000 0.318 89 G HA3 0.336 4.298 3.960 0.003 0.000 0.318 89 G C -1.008 173.894 174.900 0.004 0.000 1.188 89 G CA -0.282 44.651 45.100 -0.279 0.000 0.944 89 G HN 0.047 nan 8.290 nan 0.000 0.495 90 E N -0.179 120.098 120.200 0.128 0.000 2.174 90 E HA 0.312 4.664 4.350 0.003 0.000 0.282 90 E C -0.988 175.831 176.600 0.365 0.000 0.992 90 E CA -0.750 55.801 56.400 0.253 0.000 0.803 90 E CB 0.824 30.622 29.700 0.163 0.000 1.090 90 E HN 0.383 nan 8.360 nan 0.000 0.396 91 W N 2.369 123.746 121.300 0.128 0.000 2.436 91 W HA 0.344 5.005 4.660 0.002 0.000 0.347 91 W C -0.333 176.274 176.519 0.147 0.000 1.136 91 W CA -0.473 56.982 57.345 0.183 0.000 1.286 91 W CB 0.908 30.461 29.460 0.156 0.000 1.253 91 W HN 0.408 nan 8.180 nan 0.000 0.617 92 Q N 0.965 120.979 119.800 0.357 0.000 2.312 92 Q HA 0.378 4.720 4.340 0.003 0.000 0.263 92 Q C -0.685 175.436 176.000 0.202 0.000 0.995 92 Q CA -0.585 55.356 55.803 0.230 0.000 0.853 92 Q CB 1.856 30.682 28.738 0.146 0.000 1.300 92 Q HN 0.494 nan 8.270 nan 0.000 0.448 93 C N 3.139 122.524 119.300 0.141 0.000 2.482 93 C HA 0.437 4.898 4.460 0.003 0.000 0.378 93 C C 1.360 176.382 174.990 0.053 0.000 1.284 93 C CA -0.189 58.840 59.018 0.018 0.000 1.826 93 C CB -0.967 26.701 27.740 -0.119 0.000 2.473 93 C HN 0.848 nan 8.230 nan 0.000 0.562 94 V N 3.308 123.253 119.914 0.051 0.000 3.661 94 V HA 0.388 4.509 4.120 0.003 0.000 0.271 94 V C 0.581 176.709 176.094 0.056 0.000 1.315 94 V CA 0.576 62.912 62.300 0.061 0.000 1.072 94 V CB -0.328 31.538 31.823 0.070 0.000 0.830 94 V HN 0.825 nan 8.190 nan 0.000 0.443 95 S N -0.479 115.247 115.700 0.044 0.000 2.535 95 S HA 0.563 5.034 4.470 0.003 0.000 0.272 95 S C -1.498 173.157 174.600 0.091 0.000 1.149 95 S CA -0.465 57.776 58.200 0.069 0.000 0.888 95 S CB 1.411 64.655 63.200 0.073 0.000 1.110 95 S HN 0.762 nan 8.310 nan 0.000 0.463 96 H N 1.566 120.634 119.070 -0.004 0.000 3.042 96 H HA 0.566 5.124 4.556 0.002 0.000 0.345 96 H C -0.778 174.572 175.328 0.037 0.000 1.052 96 H CA -0.298 55.747 56.048 -0.005 0.000 1.311 96 H CB 1.367 31.121 29.762 -0.012 0.000 1.810 96 H HN 0.763 nan 8.280 nan 0.000 0.505 97 S N 2.775 118.545 115.700 0.116 0.000 2.841 97 S HA 0.194 4.666 4.470 0.003 0.000 0.318 97 S C 0.365 174.929 174.600 -0.060 0.000 1.127 97 S CA -0.698 57.485 58.200 -0.028 0.000 0.883 97 S CB 1.613 64.842 63.200 0.048 0.000 1.271 97 S HN 0.620 nan 8.310 nan 0.000 0.567 98 D N 1.327 121.696 120.400 -0.052 0.000 2.221 98 D HA -0.020 4.622 4.640 0.003 0.000 0.204 98 D C 0.611 176.938 176.300 0.044 0.000 0.982 98 D CA 1.877 55.858 54.000 -0.031 0.000 0.857 98 D CB -0.223 40.554 40.800 -0.038 0.000 0.934 98 D HN 0.785 nan 8.370 nan 0.000 0.475 99 D N -1.520 118.924 120.400 0.072 0.000 2.563 99 D HA 0.082 4.724 4.640 0.003 0.000 0.237 99 D C -0.359 175.981 176.300 0.066 0.000 1.282 99 D CA -0.361 53.675 54.000 0.059 0.000 0.816 99 D CB -0.132 40.707 40.800 0.065 0.000 1.066 99 D HN 0.023 nan 8.370 nan 0.000 0.501 100 S N -0.658 115.141 115.700 0.165 0.000 2.550 100 S HA 0.725 5.196 4.470 0.003 0.000 0.270 100 S C -1.451 173.282 174.600 0.222 0.000 1.145 100 S CA -0.945 57.385 58.200 0.216 0.000 0.852 100 S CB 2.320 65.680 63.200 0.268 0.000 1.119 100 S HN 0.181 nan 8.310 nan 0.000 0.465 101 L N 0.802 122.138 121.223 0.189 0.000 2.505 101 L HA 0.839 5.180 4.340 0.003 0.000 0.259 101 L C -1.684 175.286 176.870 0.167 0.000 0.952 101 L CA -0.153 54.740 54.840 0.088 0.000 0.840 101 L CB 1.915 43.901 42.059 -0.122 0.000 1.358 101 L HN 1.219 nan 8.230 nan 0.000 0.409 102 C N 5.361 124.710 119.300 0.081 0.000 2.446 102 C HA 0.749 5.210 4.460 0.003 0.000 0.329 102 C C -1.003 174.052 174.990 0.109 0.000 1.166 102 C CA -0.714 58.382 59.018 0.128 0.000 1.341 102 C CB 0.348 28.152 27.740 0.107 0.000 1.970 102 C HN 0.794 nan 8.230 nan 0.000 0.452 103 L N 6.186 127.540 121.223 0.220 0.000 2.334 103 L HA 0.871 5.213 4.340 0.003 0.000 0.273 103 L C -0.096 177.092 176.870 0.531 0.000 1.013 103 L CA -0.624 54.417 54.840 0.335 0.000 0.816 103 L CB 1.807 44.070 42.059 0.341 0.000 1.278 103 L HN 0.593 nan 8.230 nan 0.000 0.431 104 V N -0.248 119.957 119.914 0.485 0.000 2.876 104 V HA 0.613 4.735 4.120 0.003 0.000 0.312 104 V C -1.713 174.434 176.094 0.088 0.000 1.085 104 V CA -0.733 61.747 62.300 0.300 0.000 0.945 104 V CB 1.970 33.874 31.823 0.137 0.000 1.017 104 V HN 0.643 nan 8.190 nan 0.000 0.428 105 Y N 1.666 121.676 120.300 -0.483 0.000 2.421 105 Y HA 0.684 5.235 4.550 0.002 0.000 0.339 105 Y C -0.497 175.151 175.900 -0.420 0.000 0.996 105 Y CA -0.639 57.017 58.100 -0.739 0.000 1.046 105 Y CB 2.221 39.648 38.460 -1.722 0.000 1.226 105 Y HN 0.888 nan 8.280 nan 0.000 0.445 106 E N 4.418 124.055 120.200 -0.939 0.000 2.187 106 E HA 0.230 4.581 4.350 0.003 0.000 0.268 106 E C -1.729 174.185 176.600 -1.143 0.000 0.896 106 E CA -0.953 54.961 56.400 -0.809 0.000 0.766 106 E CB 2.072 31.504 29.700 -0.446 0.000 1.142 106 E HN 0.631 nan 8.360 nan 0.000 0.408 107 H N 1.932 120.324 119.070 -1.129 0.000 2.529 107 H HA 0.358 4.916 4.556 0.002 0.000 0.348 107 H C -0.570 174.352 175.328 -0.677 0.000 1.079 107 H CA -0.772 54.719 56.048 -0.928 0.000 1.198 107 H CB 0.728 29.861 29.762 -1.049 0.000 1.521 107 H HN 0.501 nan 8.280 nan 0.000 0.514 108 R N 2.587 122.503 120.500 -0.973 0.000 2.635 108 R HA 0.344 4.686 4.340 0.003 0.000 0.393 108 R C -1.252 174.479 176.300 -0.948 0.000 1.070 108 R CA -0.465 54.966 56.100 -1.115 0.000 1.118 108 R CB 0.068 29.929 30.300 -0.731 0.000 1.341 108 R HN 0.456 nan 8.270 nan 0.000 0.628 109 S N -1.341 113.935 115.700 -0.707 0.000 2.651 109 S HA 0.881 5.353 4.470 0.003 0.000 0.279 109 S C 0.549 175.290 174.600 0.236 0.000 1.148 109 S CA -0.293 57.807 58.200 -0.167 0.000 0.837 109 S CB 1.875 64.959 63.200 -0.193 0.000 1.138 109 S HN 0.665 nan 8.310 nan 0.000 0.478 110 G N 0.221 109.181 108.800 0.267 0.000 2.552 110 G HA2 -0.223 3.738 3.960 0.003 0.000 0.265 110 G HA3 -0.223 3.738 3.960 0.003 0.000 0.265 110 G C 0.568 175.646 174.900 0.295 0.000 1.234 110 G CA 0.132 45.409 45.100 0.295 0.000 0.944 110 G HN 1.536 nan 8.290 nan 0.000 0.568 111 V N -0.344 119.734 119.914 0.274 0.000 2.446 111 V HA 0.193 4.314 4.120 0.003 0.000 0.244 111 V C 1.032 177.187 176.094 0.102 0.000 1.039 111 V CA 1.901 64.295 62.300 0.156 0.000 1.045 111 V CB -0.450 31.464 31.823 0.152 0.000 0.681 111 V HN 0.448 nan 8.190 nan 0.000 0.459 112 Y N 0.064 120.483 120.300 0.198 0.000 2.328 112 Y HA 0.507 5.058 4.550 0.002 0.000 0.337 112 Y C 0.269 176.534 175.900 0.609 0.000 1.008 112 Y CA -0.891 57.365 58.100 0.262 0.000 1.129 112 Y CB 0.530 39.080 38.460 0.151 0.000 1.185 112 Y HN 0.232 nan 8.280 nan 0.000 0.476 113 H N 4.061 123.384 119.070 0.423 0.000 2.459 113 H HA 0.488 5.045 4.556 0.002 0.000 0.332 113 H C -1.222 174.321 175.328 0.358 0.000 1.094 113 H CA -0.886 55.310 56.048 0.247 0.000 1.224 113 H CB 1.535 31.358 29.762 0.101 0.000 1.449 113 H HN 0.733 nan 8.280 nan 0.000 0.484 114 Y N -0.108 120.364 120.300 0.286 0.000 2.741 114 Y HA 0.399 4.950 4.550 0.002 0.000 0.339 114 Y C -1.635 174.289 175.900 0.040 0.000 1.226 114 Y CA -1.416 56.805 58.100 0.202 0.000 1.072 114 Y CB 1.314 39.991 38.460 0.362 0.000 1.331 114 Y HN 0.460 nan 8.280 nan 0.000 0.453 115 R N 1.810 122.406 120.500 0.159 0.000 2.562 115 R HA 0.830 5.171 4.340 0.003 0.000 0.298 115 R C -2.212 174.196 176.300 0.181 0.000 0.961 115 R CA -0.982 55.139 56.100 0.034 0.000 0.881 115 R CB 2.261 32.553 30.300 -0.013 0.000 1.159 115 R HN 0.876 nan 8.270 nan 0.000 0.450 116 V N 3.580 123.574 119.914 0.133 0.000 2.709 116 V HA 0.533 4.655 4.120 0.003 0.000 0.308 116 V C -1.038 175.153 176.094 0.161 0.000 1.062 116 V CA -0.353 62.045 62.300 0.164 0.000 0.901 116 V CB 2.255 34.220 31.823 0.236 0.000 1.003 116 V HN 0.980 nan 8.190 nan 0.000 0.425 117 S N 5.202 121.029 115.700 0.210 0.000 2.509 117 S HA 0.678 5.150 4.470 0.003 0.000 0.297 117 S C -0.735 174.055 174.600 0.317 0.000 1.118 117 S CA -0.634 57.732 58.200 0.278 0.000 1.074 117 S CB 1.757 65.053 63.200 0.160 0.000 1.038 117 S HN 0.904 nan 8.310 nan 0.000 0.498 118 Q N 1.442 121.454 119.800 0.353 0.000 2.320 118 Q HA 0.616 4.958 4.340 0.003 0.000 0.268 118 Q C -1.219 174.746 176.000 -0.058 0.000 1.023 118 Q CA -0.665 55.192 55.803 0.089 0.000 0.744 118 Q CB 1.508 30.222 28.738 -0.039 0.000 1.246 118 Q HN 0.987 nan 8.270 nan 0.000 0.462 119 A N 3.879 126.612 122.820 -0.145 0.000 2.317 119 A HA 0.777 5.099 4.320 0.003 0.000 0.327 119 A C -1.368 176.054 177.584 -0.269 0.000 1.178 119 A CA -0.357 51.633 52.037 -0.078 0.000 0.817 119 A CB 0.468 19.473 19.000 0.008 0.000 1.189 119 A HN 0.664 nan 8.150 nan 0.000 0.489 120 F N 1.675 121.632 119.950 0.011 0.000 2.520 120 F HA 0.520 5.050 4.527 0.004 0.000 0.322 120 F C 0.281 176.115 175.800 0.055 0.000 1.103 120 F CA -0.193 57.793 58.000 -0.024 0.000 0.926 120 F CB 1.994 40.940 39.000 -0.090 0.000 1.154 120 F HN 0.699 nan 8.300 nan 0.000 0.453 121 H N 4.097 123.219 119.070 0.086 0.000 2.865 121 H HA 0.544 5.103 4.556 0.004 0.000 0.362 121 H C -2.001 173.336 175.328 0.014 0.000 1.114 121 H CA -0.616 55.464 56.048 0.053 0.000 1.208 121 H CB 1.885 31.660 29.762 0.023 0.000 1.727 121 H HN 0.651 nan 8.280 nan 0.000 0.534 122 L N 4.376 125.274 121.223 -0.541 0.000 2.341 122 L HA 0.320 4.661 4.340 0.003 0.000 0.278 122 L C 0.818 177.369 176.870 -0.532 0.000 1.005 122 L CA -0.594 54.034 54.840 -0.353 0.000 0.818 122 L CB 2.086 44.079 42.059 -0.109 0.000 1.259 122 L HN 0.735 nan 8.230 nan 0.000 0.418 123 T N -0.999 113.322 114.554 -0.389 0.000 2.876 123 T HA 0.487 4.839 4.350 0.003 0.000 0.277 123 T C 1.133 175.473 174.700 -0.601 0.000 0.997 123 T CA 0.047 61.792 62.100 -0.591 0.000 0.966 123 T CB 1.424 70.130 68.868 -0.269 0.000 1.312 123 T HN 0.521 nan 8.240 nan 0.000 0.598 124 A N 0.556 123.020 122.820 -0.592 0.000 2.019 124 A HA 0.022 4.344 4.320 0.003 0.000 0.219 124 A C 1.635 179.167 177.584 -0.085 0.000 1.164 124 A CA 1.872 53.805 52.037 -0.172 0.000 0.644 124 A CB -0.897 18.087 19.000 -0.027 0.000 0.805 124 A HN 0.948 nan 8.150 nan 0.000 0.449 125 D N -3.440 116.900 120.400 -0.100 0.000 2.525 125 D HA 0.122 4.764 4.640 0.003 0.000 0.231 125 D C -0.162 176.120 176.300 -0.031 0.000 1.216 125 D CA 0.409 54.364 54.000 -0.075 0.000 0.813 125 D CB -0.276 40.476 40.800 -0.080 0.000 1.108 125 D HN 0.082 nan 8.370 nan 0.000 0.524 126 T N 1.011 115.553 114.554 -0.020 0.000 2.881 126 T HA 0.489 4.840 4.350 0.003 0.000 0.290 126 T C -1.103 173.601 174.700 0.007 0.000 1.000 126 T CA -0.710 61.398 62.100 0.013 0.000 0.978 126 T CB 2.255 71.118 68.868 -0.009 0.000 0.997 126 T HN 0.088 nan 8.240 nan 0.000 0.443 127 L N 3.033 124.259 121.223 0.005 0.000 2.282 127 L HA 0.705 5.046 4.340 0.003 0.000 0.288 127 L C -0.457 176.334 176.870 -0.132 0.000 1.033 127 L CA 0.279 55.028 54.840 -0.152 0.000 0.807 127 L CB 1.202 42.963 42.059 -0.497 0.000 1.209 127 L HN 0.648 nan 8.230 nan 0.000 0.423 128 T N 4.887 119.387 114.554 -0.090 0.000 2.792 128 T HA 0.647 4.999 4.350 0.003 0.000 0.280 128 T C -0.769 173.823 174.700 -0.180 0.000 0.990 128 T CA -0.410 61.622 62.100 -0.114 0.000 0.960 128 T CB 1.358 70.216 68.868 -0.018 0.000 0.939 128 T HN 0.383 nan 8.240 nan 0.000 0.439 129 V N 3.455 123.160 119.914 -0.348 0.000 2.495 129 V HA 0.776 4.898 4.120 0.003 0.000 0.298 129 V C 0.275 176.217 176.094 -0.253 0.000 1.031 129 V CA -0.967 61.056 62.300 -0.462 0.000 0.871 129 V CB 1.801 33.176 31.823 -0.747 0.000 0.988 129 V HN 1.043 nan 8.190 nan 0.000 0.432 130 T N 2.896 117.401 114.554 -0.081 0.000 2.848 130 T HA 0.779 5.131 4.350 0.003 0.000 0.285 130 T C -0.998 173.811 174.700 0.181 0.000 0.995 130 T CA -0.573 61.595 62.100 0.114 0.000 0.970 130 T CB 1.256 70.143 68.868 0.031 0.000 0.976 130 T HN 0.394 nan 8.240 nan 0.000 0.441 131 L N 2.844 124.211 121.223 0.242 0.000 2.322 131 L HA 0.647 4.988 4.340 0.003 0.000 0.281 131 L C -0.153 176.751 176.870 0.056 0.000 1.014 131 L CA -0.692 54.202 54.840 0.089 0.000 0.815 131 L CB 2.086 44.062 42.059 -0.140 0.000 1.247 131 L HN 0.776 nan 8.230 nan 0.000 0.421 132 S N 2.656 118.395 115.700 0.064 0.000 2.659 132 S HA 0.507 4.979 4.470 0.003 0.000 0.312 132 S C -0.868 173.752 174.600 0.034 0.000 1.114 132 S CA -0.485 57.737 58.200 0.036 0.000 1.063 132 S CB 2.087 65.311 63.200 0.040 0.000 0.996 132 S HN 0.322 nan 8.310 nan 0.000 0.478 133 V N 3.862 123.764 119.914 -0.019 0.000 2.604 133 V HA 0.742 4.864 4.120 0.003 0.000 0.305 133 V C -0.769 175.244 176.094 -0.134 0.000 1.043 133 V CA -0.035 62.245 62.300 -0.034 0.000 0.888 133 V CB 2.034 33.822 31.823 -0.059 0.000 0.995 133 V HN 0.870 nan 8.190 nan 0.000 0.429 134 T N 5.554 120.064 114.554 -0.073 0.000 2.812 134 T HA 0.337 4.688 4.350 0.003 0.000 0.282 134 T C -0.358 174.295 174.700 -0.077 0.000 0.990 134 T CA -0.345 61.689 62.100 -0.111 0.000 0.960 134 T CB 0.985 69.835 68.868 -0.030 0.000 0.948 134 T HN 0.744 nan 8.240 nan 0.000 0.438 135 N N 2.447 121.026 118.700 -0.203 0.000 2.452 135 N HA 0.045 4.787 4.740 0.003 0.000 0.266 135 N C 0.489 176.065 175.510 0.110 0.000 1.209 135 N CA 0.268 53.331 53.050 0.020 0.000 0.929 135 N CB 0.638 39.107 38.487 -0.030 0.000 1.063 135 N HN 0.596 nan 8.380 nan 0.000 0.472 136 Q N 1.408 121.330 119.800 0.203 0.000 2.179 136 Q HA 0.256 4.597 4.340 0.003 0.000 0.213 136 Q C 0.663 176.766 176.000 0.172 0.000 0.833 136 Q CA -0.495 55.395 55.803 0.145 0.000 0.990 136 Q CB 0.867 29.668 28.738 0.105 0.000 1.132 136 Q HN 0.663 nan 8.270 nan 0.000 0.493 137 G N -0.272 108.635 108.800 0.178 0.000 2.543 137 G HA2 0.378 4.339 3.960 0.003 0.000 0.290 137 G HA3 0.378 4.339 3.960 0.003 0.000 0.290 137 G C 0.505 175.429 174.900 0.039 0.000 1.310 137 G CA 0.100 45.239 45.100 0.065 0.000 1.025 137 G HN 0.192 nan 8.290 nan 0.000 0.502 138 A N -1.382 121.434 122.820 -0.008 0.000 2.132 138 A HA 0.322 4.644 4.320 0.003 0.000 0.213 138 A C 0.840 178.449 177.584 0.042 0.000 1.154 138 A CA 0.819 52.866 52.037 0.017 0.000 0.753 138 A CB 0.013 19.014 19.000 0.001 0.000 0.826 138 A HN 0.450 nan 8.150 nan 0.000 0.469 139 E N -0.430 119.801 120.200 0.051 0.000 2.343 139 E HA 0.348 4.699 4.350 0.003 0.000 0.270 139 E C -0.995 175.672 176.600 0.112 0.000 0.895 139 E CA -0.568 55.889 56.400 0.095 0.000 0.767 139 E CB 0.928 30.711 29.700 0.139 0.000 1.248 139 E HN 0.040 nan 8.360 nan 0.000 0.440 140 T N 1.894 116.550 114.554 0.171 0.000 2.928 140 T HA 0.279 4.630 4.350 0.003 0.000 0.305 140 T C 0.332 175.135 174.700 0.171 0.000 1.035 140 T CA 0.351 62.584 62.100 0.221 0.000 1.145 140 T CB 0.026 69.082 68.868 0.314 0.000 0.963 140 T HN 0.173 nan 8.240 nan 0.000 0.545 141 L N 4.576 125.788 121.223 -0.018 0.000 2.359 141 L HA 0.541 4.883 4.340 0.003 0.000 0.256 141 L C -2.404 174.134 176.870 -0.554 0.000 1.026 141 L CA -2.685 51.814 54.840 -0.569 0.000 0.828 141 L CB 2.898 44.490 42.059 -0.779 0.000 1.406 141 L HN 0.377 nan 8.230 nan 0.000 0.413 142 P HA 0.353 nan 4.420 nan 0.000 0.297 142 P C -1.346 175.689 177.300 -0.442 0.000 1.331 142 P CA -0.189 62.421 63.100 -0.817 0.000 0.803 142 P CB 0.624 31.495 31.700 -1.382 0.000 0.929 143 F N 2.003 121.775 119.950 -0.296 0.000 2.507 143 F HA 0.769 5.299 4.527 0.004 0.000 0.327 143 F C 1.141 176.789 175.800 -0.253 0.000 1.068 143 F CA 0.045 57.925 58.000 -0.200 0.000 0.965 143 F CB 2.281 41.210 39.000 -0.118 0.000 1.192 143 F HN 0.375 nan 8.300 nan 0.000 0.476 144 G N -0.220 108.556 108.800 -0.039 0.000 2.694 144 G HA2 0.680 4.642 3.960 0.003 0.000 0.290 144 G HA3 0.680 4.642 3.960 0.003 0.000 0.290 144 G C -1.479 173.449 174.900 0.047 0.000 1.386 144 G CA -0.751 44.362 45.100 0.021 0.000 0.872 144 G HN 0.727 nan 8.290 nan 0.000 0.475 145 T N -3.085 111.501 114.554 0.054 0.000 2.864 145 T HA 0.923 5.274 4.350 0.003 0.000 0.299 145 T C 0.001 174.606 174.700 -0.157 0.000 1.166 145 T CA -0.084 61.941 62.100 -0.125 0.000 1.007 145 T CB 1.959 70.695 68.868 -0.221 0.000 1.219 145 T HN 2.195 nan 8.240 nan 0.000 0.506 146 G N -0.788 107.759 108.800 -0.421 0.000 2.342 146 G HA2 0.503 4.465 3.960 0.003 0.000 0.297 146 G HA3 0.503 4.465 3.960 0.003 0.000 0.297 146 G C -2.348 172.208 174.900 -0.573 0.000 1.313 146 G CA -0.926 43.992 45.100 -0.303 0.000 0.830 146 G HN 0.715 nan 8.290 nan 0.000 0.506 147 W N -0.632 120.604 121.300 -0.106 0.000 3.031 147 W HA 0.522 5.182 4.660 0.001 0.000 0.337 147 W C -1.060 175.271 176.519 -0.314 0.000 1.187 147 W CA -0.540 56.691 57.345 -0.191 0.000 1.166 147 W CB 2.193 31.568 29.460 -0.141 0.000 1.437 147 W HN 0.557 nan 8.180 nan 0.000 0.551 148 H N 2.933 121.734 119.070 -0.448 0.000 2.348 148 H HA 0.269 4.827 4.556 0.002 0.000 0.232 148 H C -2.477 172.411 175.328 -0.735 0.000 1.419 148 H CA -1.825 53.734 56.048 -0.815 0.000 1.416 148 H CB 0.988 29.721 29.762 -1.715 0.000 1.510 148 H HN -0.171 nan 8.280 nan 0.000 0.507 149 P HA 0.103 nan 4.420 nan 0.000 0.279 149 P C -0.927 175.970 177.300 -0.672 0.000 1.239 149 P CA -0.164 62.627 63.100 -0.515 0.000 0.789 149 P CB 0.794 32.104 31.700 -0.650 0.000 0.933 150 Y N 1.999 121.976 120.300 -0.538 0.000 2.385 150 Y HA 0.391 4.943 4.550 0.003 0.000 0.341 150 Y C 0.290 175.847 175.900 -0.572 0.000 0.965 150 Y CA -0.204 57.645 58.100 -0.420 0.000 1.180 150 Y CB 0.434 38.698 38.460 -0.327 0.000 1.139 150 Y HN 0.205 nan 8.280 nan 0.000 0.502 151 F N 4.594 124.398 119.950 -0.243 0.000 2.425 151 F HA 0.508 5.037 4.527 0.002 0.000 0.331 151 F C -2.084 173.716 175.800 -0.000 0.000 1.085 151 F CA -2.997 54.856 58.000 -0.245 0.000 1.028 151 F CB 0.973 39.608 39.000 -0.609 0.000 1.177 151 F HN 0.325 nan 8.300 nan 0.000 0.487 152 P HA 0.091 nan 4.420 nan 0.000 0.268 152 P C -1.030 176.509 177.300 0.398 0.000 1.205 152 P CA 0.014 63.297 63.100 0.305 0.000 0.771 152 P CB 0.643 32.485 31.700 0.238 0.000 0.858 153 L N 2.735 124.174 121.223 0.360 0.000 2.362 153 L HA 0.729 5.070 4.340 0.003 0.000 0.275 153 L C -0.358 176.600 176.870 0.146 0.000 0.998 153 L CA -0.113 54.911 54.840 0.307 0.000 0.820 153 L CB 1.849 44.118 42.059 0.350 0.000 1.270 153 L HN 0.342 nan 8.230 nan 0.000 0.415 154 S N 3.945 119.689 115.700 0.074 0.000 2.627 154 S HA 0.704 5.176 4.470 0.003 0.000 0.283 154 S C -2.351 172.233 174.600 -0.027 0.000 1.127 154 S CA -1.245 56.971 58.200 0.025 0.000 0.863 154 S CB 1.794 65.009 63.200 0.026 0.000 1.121 154 S HN 0.521 nan 8.310 nan 0.000 0.479 155 P HA -0.011 nan 4.420 nan 0.000 0.221 155 P C 0.652 177.906 177.300 -0.077 0.000 1.145 155 P CA 1.064 64.120 63.100 -0.074 0.000 0.795 155 P CB 0.095 31.755 31.700 -0.067 0.000 0.775 156 Q N -1.510 118.252 119.800 -0.063 0.000 2.389 156 Q HA 0.037 4.379 4.340 0.003 0.000 0.204 156 Q C 0.494 176.437 176.000 -0.095 0.000 0.944 156 Q CA 0.628 56.389 55.803 -0.070 0.000 0.908 156 Q CB -0.983 27.722 28.738 -0.054 0.000 1.002 156 Q HN 0.168 nan 8.270 nan 0.000 0.493 157 T N 1.920 116.412 114.554 -0.104 0.000 2.934 157 T HA 0.172 4.523 4.350 0.003 0.000 0.306 157 T C 0.015 174.599 174.700 -0.192 0.000 1.042 157 T CA 0.313 62.327 62.100 -0.144 0.000 1.145 157 T CB 0.388 69.174 68.868 -0.136 0.000 0.982 157 T HN 0.123 nan 8.240 nan 0.000 0.544 158 R N 1.897 122.279 120.500 -0.198 0.000 2.686 158 R HA 0.651 4.993 4.340 0.003 0.000 0.283 158 R C -0.439 175.714 176.300 -0.245 0.000 0.978 158 R CA -0.872 55.108 56.100 -0.200 0.000 0.897 158 R CB 1.974 32.198 30.300 -0.126 0.000 1.192 158 R HN 0.706 nan 8.270 nan 0.000 0.457 159 I N -1.386 119.008 120.570 -0.294 0.000 2.646 159 I HA 0.529 4.701 4.170 0.003 0.000 0.299 159 I C -0.976 175.016 176.117 -0.209 0.000 1.036 159 I CA -0.855 60.236 61.300 -0.349 0.000 1.074 159 I CB 2.335 39.967 38.000 -0.612 0.000 1.258 159 I HN 0.521 nan 8.210 nan 0.000 0.430 160 Q N 4.323 124.011 119.800 -0.187 0.000 2.304 160 Q HA 0.785 5.127 4.340 0.003 0.000 0.270 160 Q C -1.855 174.076 176.000 -0.114 0.000 1.035 160 Q CA -0.829 54.925 55.803 -0.081 0.000 0.781 160 Q CB 2.231 30.945 28.738 -0.039 0.000 1.261 160 Q HN 1.036 nan 8.270 nan 0.000 0.444 161 A N 4.079 126.849 122.820 -0.083 0.000 2.513 161 A HA 0.207 4.529 4.320 0.003 0.000 0.285 161 A C -1.105 176.555 177.584 0.126 0.000 1.047 161 A CA -0.598 51.374 52.037 -0.109 0.000 0.864 161 A CB 1.515 19.951 19.000 -0.939 0.000 1.373 161 A HN 0.780 nan 8.150 nan 0.000 0.403 162 Q N 1.549 121.551 119.800 0.337 0.000 2.283 162 Q HA 0.377 4.718 4.340 0.003 0.000 0.301 162 Q C -0.075 176.188 176.000 0.438 0.000 1.063 162 Q CA 1.012 57.021 55.803 0.345 0.000 0.952 162 Q CB 0.410 29.348 28.738 0.333 0.000 1.166 162 Q HN 1.454 nan 8.270 nan 0.000 0.381 163 A N 3.048 126.043 122.820 0.292 0.000 2.488 163 A HA 0.419 4.741 4.320 0.003 0.000 0.298 163 A C 0.019 177.706 177.584 0.172 0.000 1.044 163 A CA -0.195 52.005 52.037 0.272 0.000 0.693 163 A CB 1.688 20.858 19.000 0.283 0.000 1.272 163 A HN 0.856 nan 8.150 nan 0.000 0.402 164 S N 0.794 116.592 115.700 0.163 0.000 2.535 164 S HA 0.550 5.021 4.470 0.003 0.000 0.214 164 S C 0.829 175.456 174.600 0.046 0.000 0.980 164 S CA 0.612 58.877 58.200 0.108 0.000 0.907 164 S CB 0.067 63.346 63.200 0.132 0.000 0.790 164 S HN 2.320 nan 8.310 nan 0.000 0.510 165 G N 0.271 109.079 108.800 0.013 0.000 2.320 165 G HA2 0.470 4.432 3.960 0.003 0.000 0.296 165 G HA3 0.470 4.432 3.960 0.003 0.000 0.296 165 G C -1.905 172.845 174.900 -0.251 0.000 1.306 165 G CA -0.329 44.609 45.100 -0.269 0.000 0.836 165 G HN 0.720 nan 8.290 nan 0.000 0.517 166 Y N -2.097 117.664 120.300 -0.898 0.000 2.670 166 Y HA 0.804 5.355 4.550 0.002 0.000 0.334 166 Y C -1.773 173.667 175.900 -0.766 0.000 1.185 166 Y CA -3.040 54.567 58.100 -0.821 0.000 1.053 166 Y CB 0.996 38.875 38.460 -0.968 0.000 1.298 166 Y HN 0.665 nan 8.280 nan 0.000 0.459 167 W N 2.968 123.942 121.300 -0.544 0.000 2.433 167 W HA 0.510 5.171 4.660 0.002 0.000 0.315 167 W C -0.966 175.159 176.519 -0.656 0.000 1.087 167 W CA -0.757 56.303 57.345 -0.474 0.000 1.205 167 W CB 1.989 31.350 29.460 -0.165 0.000 1.288 167 W HN 0.420 nan 8.180 nan 0.000 0.504 168 L N 1.712 122.678 121.223 -0.430 0.000 2.461 168 L HA -0.018 4.324 4.340 0.003 0.000 0.272 168 L C 0.764 177.646 176.870 0.021 0.000 1.197 168 L CA 0.504 55.202 54.840 -0.236 0.000 0.836 168 L CB 0.116 42.076 42.059 -0.165 0.000 1.105 168 L HN 0.347 nan 8.230 nan 0.000 0.477 169 E N 3.187 123.458 120.200 0.117 0.000 2.289 169 E HA 0.280 4.632 4.350 0.003 0.000 0.278 169 E C -0.215 176.484 176.600 0.166 0.000 1.032 169 E CA -0.491 56.032 56.400 0.206 0.000 0.854 169 E CB 0.706 30.602 29.700 0.327 0.000 1.046 169 E HN 0.571 nan 8.360 nan 0.000 0.409 170 R N 2.446 123.037 120.500 0.152 0.000 3.107 170 R HA 0.430 4.771 4.340 0.003 0.000 0.220 170 R C -0.411 175.945 176.300 0.094 0.000 1.602 170 R CA -0.875 55.288 56.100 0.105 0.000 1.005 170 R CB 0.065 30.411 30.300 0.077 0.000 2.057 170 R HN 0.228 nan 8.270 nan 0.000 0.531 171 E N 0.757 120.984 120.200 0.044 0.000 2.392 171 E HA 0.022 4.374 4.350 0.003 0.000 0.256 171 E C -0.551 176.028 176.600 -0.035 0.000 1.145 171 E CA 0.174 56.567 56.400 -0.011 0.000 0.929 171 E CB 0.326 30.016 29.700 -0.017 0.000 0.998 171 E HN 0.548 nan 8.360 nan 0.000 0.442 172 Q N 0.306 119.998 119.800 -0.180 0.000 2.481 172 Q HA -0.227 4.114 4.340 0.003 0.000 0.258 172 Q C -0.706 175.246 176.000 -0.080 0.000 0.961 172 Q CA 0.600 56.255 55.803 -0.248 0.000 1.121 172 Q CB -1.186 27.564 28.738 0.020 0.000 1.503 172 Q HN 0.726 nan 8.270 nan 0.000 0.544 173 W N -2.850 118.560 121.300 0.183 0.000 3.520 173 W HA -0.261 4.401 4.660 0.003 0.000 0.305 173 W C -0.066 176.541 176.519 0.147 0.000 1.150 173 W CA 0.897 58.377 57.345 0.224 0.000 0.656 173 W CB -2.400 27.226 29.460 0.277 0.000 2.198 173 W HN 0.287 nan 8.180 nan 0.000 1.417 174 L N 0.513 121.871 121.223 0.225 0.000 2.399 174 L HA 0.619 4.960 4.340 0.003 0.000 0.266 174 L C 1.342 178.307 176.870 0.158 0.000 1.114 174 L CA -0.437 54.470 54.840 0.110 0.000 0.804 174 L CB 0.415 42.471 42.059 -0.006 0.000 1.146 174 L HN -0.030 nan 8.230 nan 0.000 0.451 175 A N 1.603 124.499 122.820 0.126 0.000 2.511 175 A HA 0.489 4.811 4.320 0.003 0.000 0.242 175 A C 0.533 178.168 177.584 0.085 0.000 1.069 175 A CA 0.495 52.591 52.037 0.098 0.000 0.763 175 A CB 0.182 19.132 19.000 -0.084 0.000 1.001 175 A HN 0.882 nan 8.150 nan 0.000 0.498 176 G N 0.885 109.768 108.800 0.137 0.000 3.310 176 G HA2 0.494 4.456 3.960 0.003 0.000 0.176 176 G HA3 0.494 4.456 3.960 0.003 0.000 0.176 176 G C 0.011 175.036 174.900 0.208 0.000 1.307 176 G CA 0.045 45.223 45.100 0.130 0.000 0.935 176 G HN 0.948 nan 8.290 nan 0.000 0.628 177 E N -0.388 119.887 120.200 0.124 0.000 2.373 177 E HA 0.272 4.623 4.350 0.003 0.000 0.267 177 E C -1.305 175.341 176.600 0.077 0.000 1.032 177 E CA -0.630 55.844 56.400 0.124 0.000 0.889 177 E CB 1.313 31.037 29.700 0.039 0.000 0.984 177 E HN 0.104 nan 8.360 nan 0.000 0.425 178 F N 2.764 122.660 119.950 -0.090 0.000 2.412 178 F HA 0.290 4.819 4.527 0.003 0.000 0.348 178 F C -0.674 174.919 175.800 -0.344 0.000 1.102 178 F CA -0.787 56.951 58.000 -0.437 0.000 1.196 178 F CB 1.086 39.813 39.000 -0.456 0.000 1.144 178 F HN 0.583 nan 8.300 nan 0.000 0.541 179 C N 6.963 125.586 119.300 -1.128 0.000 2.431 179 C HA 0.390 4.851 4.460 0.003 0.000 0.321 179 C C 0.703 175.176 174.990 -0.862 0.000 1.202 179 C CA -0.477 58.105 59.018 -0.727 0.000 1.398 179 C CB 0.466 27.930 27.740 -0.460 0.000 2.047 179 C HN 1.008 nan 8.230 nan 0.000 0.465 180 E N 1.219 121.097 120.200 -0.537 0.000 2.478 180 E HA -0.012 4.340 4.350 0.003 0.000 0.194 180 E C 0.546 177.037 176.600 -0.181 0.000 1.045 180 E CA 0.218 56.408 56.400 -0.351 0.000 0.868 180 E CB 0.364 29.976 29.700 -0.146 0.000 0.885 180 E HN 0.574 nan 8.360 nan 0.000 0.505 181 Q N 1.340 121.057 119.800 -0.138 0.000 2.398 181 Q HA 0.267 4.609 4.340 0.003 0.000 0.251 181 Q C -0.597 175.358 176.000 -0.075 0.000 0.999 181 Q CA -0.340 55.412 55.803 -0.084 0.000 0.874 181 Q CB 0.422 29.123 28.738 -0.062 0.000 1.215 181 Q HN 0.254 nan 8.270 nan 0.000 0.470 182 L N 6.551 127.696 121.223 -0.131 0.000 2.360 182 L HA 0.380 4.722 4.340 0.003 0.000 0.276 182 L C -1.770 174.953 176.870 -0.244 0.000 1.121 182 L CA -1.771 52.915 54.840 -0.257 0.000 0.845 182 L CB 0.884 42.810 42.059 -0.220 0.000 1.143 182 L HN 0.567 nan 8.230 nan 0.000 0.452 183 P HA 0.038 nan 4.420 nan 0.000 0.272 183 P C 0.150 177.309 177.300 -0.235 0.000 1.223 183 P CA -0.485 62.490 63.100 -0.209 0.000 0.784 183 P CB 0.630 32.213 31.700 -0.194 0.000 0.923 184 Q N 1.014 120.706 119.800 -0.180 0.000 2.135 184 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 184 Q C 1.780 177.630 176.000 -0.251 0.000 0.981 184 Q CA 1.681 57.368 55.803 -0.193 0.000 0.856 184 Q CB -0.500 28.157 28.738 -0.135 0.000 0.902 184 Q HN 0.400 nan 8.270 nan 0.000 0.425 185 E N -0.122 119.949 120.200 -0.215 0.000 2.338 185 E HA -0.047 4.304 4.350 0.003 0.000 0.197 185 E C 1.541 177.928 176.600 -0.355 0.000 1.007 185 E CA 0.461 56.733 56.400 -0.213 0.000 0.849 185 E CB -0.016 29.614 29.700 -0.116 0.000 0.774 185 E HN 0.402 nan 8.360 nan 0.000 0.506 186 L N 0.451 121.401 121.223 -0.456 0.000 3.014 186 L HA 0.316 4.658 4.340 0.003 0.000 0.263 186 L C 0.338 176.652 176.870 -0.927 0.000 1.207 186 L CA -0.207 54.266 54.840 -0.611 0.000 1.017 186 L CB 0.593 42.497 42.059 -0.259 0.000 1.360 186 L HN 0.034 nan 8.230 nan 0.000 0.560 187 D N 0.123 119.995 120.400 -0.881 0.000 2.396 187 D HA 0.166 4.807 4.640 0.003 0.000 0.225 187 D C 0.031 175.900 176.300 -0.719 0.000 1.121 187 D CA -0.351 53.279 54.000 -0.618 0.000 0.853 187 D CB 0.785 41.383 40.800 -0.338 0.000 1.043 187 D HN -0.014 nan 8.370 nan 0.000 0.500 188 F N 2.146 122.006 119.950 -0.150 0.000 2.647 188 F HA 0.244 4.772 4.527 0.002 0.000 0.300 188 F C 1.915 177.654 175.800 -0.102 0.000 1.106 188 F CA -0.644 57.257 58.000 -0.166 0.000 1.313 188 F CB -0.187 38.654 39.000 -0.264 0.000 1.007 188 F HN 0.282 nan 8.300 nan 0.000 0.536 189 N N 0.050 118.765 118.700 0.024 0.000 2.149 189 N HA -0.107 4.635 4.740 0.003 0.000 0.188 189 N C 0.827 176.352 175.510 0.025 0.000 1.019 189 N CA 1.068 54.142 53.050 0.041 0.000 0.857 189 N CB 0.110 38.611 38.487 0.022 0.000 0.997 189 N HN 0.299 nan 8.380 nan 0.000 0.426 190 Q N 0.183 119.982 119.800 -0.001 0.000 2.248 190 Q HA 0.458 4.800 4.340 0.003 0.000 0.263 190 Q C -2.377 173.622 176.000 -0.001 0.000 1.007 190 Q CA -2.090 53.709 55.803 -0.007 0.000 0.877 190 Q CB 1.044 29.770 28.738 -0.021 0.000 1.315 190 Q HN -0.017 nan 8.270 nan 0.000 0.454 191 P HA 0.179 nan 4.420 nan 0.000 0.266 191 P C -1.391 175.903 177.300 -0.009 0.000 1.195 191 P CA 0.314 63.404 63.100 -0.017 0.000 0.768 191 P CB 0.600 32.275 31.700 -0.041 0.000 0.838 192 A N 3.921 126.756 122.820 0.024 0.000 2.604 192 A HA 0.703 5.024 4.320 0.003 0.000 0.295 192 A C -2.911 174.690 177.584 0.029 0.000 1.067 192 A CA -1.552 50.505 52.037 0.034 0.000 0.683 192 A CB 1.165 20.197 19.000 0.052 0.000 1.281 192 A HN 0.278 nan 8.150 nan 0.000 0.407 193 P HA 0.327 nan 4.420 nan 0.000 0.274 193 P C -0.530 176.749 177.300 -0.035 0.000 1.246 193 P CA -0.249 62.804 63.100 -0.079 0.000 0.795 193 P CB 0.486 32.133 31.700 -0.088 0.000 1.006 194 L N 2.303 123.415 121.223 -0.185 0.000 2.426 194 L HA 0.256 4.597 4.340 0.003 0.000 0.271 194 L C -1.812 175.014 176.870 -0.075 0.000 1.169 194 L CA -1.445 53.301 54.840 -0.156 0.000 0.836 194 L CB -0.864 40.995 42.059 -0.333 0.000 1.112 194 L HN 0.267 nan 8.230 nan 0.000 0.465 195 P HA 0.087 nan 4.420 nan 0.000 0.267 195 P C -0.205 177.044 177.300 -0.085 0.000 1.200 195 P CA -0.006 63.074 63.100 -0.033 0.000 0.772 195 P CB 0.357 32.073 31.700 0.027 0.000 0.855 196 R N 2.590 122.973 120.500 -0.195 0.000 4.518 196 R HA 0.134 4.476 4.340 0.003 0.000 0.243 196 R C 0.407 176.537 176.300 -0.282 0.000 1.720 196 R CA -0.043 55.746 56.100 -0.518 0.000 1.526 196 R CB -0.338 29.607 30.300 -0.591 0.000 1.425 196 R HN 0.623 nan 8.270 nan 0.000 0.787 197 Q N -1.289 118.598 119.800 0.146 0.000 2.687 197 Q HA 0.131 4.473 4.340 0.003 0.000 0.295 197 Q C -1.181 175.053 176.000 0.389 0.000 0.920 197 Q CA -1.035 54.976 55.803 0.348 0.000 0.766 197 Q CB 0.665 29.525 28.738 0.202 0.000 1.467 197 Q HN 0.217 nan 8.270 nan 0.000 0.415 198 W N 2.379 123.773 121.300 0.155 0.000 2.295 198 W HA 0.371 5.033 4.660 0.003 0.000 0.335 198 W C -1.608 174.950 176.519 0.065 0.000 1.351 198 W CA 0.486 57.851 57.345 0.033 0.000 1.273 198 W CB 0.726 30.213 29.460 0.045 0.000 1.214 198 W HN 0.451 nan 8.180 nan 0.000 0.563 199 V N 6.583 126.215 119.914 -0.470 0.000 2.623 199 V HA 0.165 4.286 4.120 0.003 0.000 0.304 199 V C -0.531 175.322 176.094 -0.402 0.000 1.054 199 V CA -0.818 61.335 62.300 -0.245 0.000 0.882 199 V CB 1.832 33.636 31.823 -0.032 0.000 1.002 199 V HN 0.556 nan 8.190 nan 0.000 0.424 200 N N 3.610 122.265 118.700 -0.074 0.000 2.722 200 N HA 0.375 5.116 4.740 0.003 0.000 0.242 200 N C -1.362 174.325 175.510 0.294 0.000 1.398 200 N CA -0.270 52.877 53.050 0.162 0.000 0.755 200 N CB 0.709 39.313 38.487 0.194 0.000 1.268 200 N HN 0.778 nan 8.380 nan 0.000 0.522 201 N N -0.406 118.402 118.700 0.180 0.000 2.264 201 N HA 0.653 5.395 4.740 0.003 0.000 0.288 201 N C -0.650 174.348 175.510 -0.854 0.000 1.094 201 N CA -0.810 52.134 53.050 -0.177 0.000 0.817 201 N CB 1.973 40.425 38.487 -0.059 0.000 1.604 201 N HN 0.320 nan 8.380 nan 0.000 0.473 202 G N 0.366 108.329 108.800 -1.396 0.000 2.389 202 G HA2 0.670 4.631 3.960 0.003 0.000 0.317 202 G HA3 0.670 4.631 3.960 0.003 0.000 0.317 202 G C -1.280 173.275 174.900 -0.576 0.000 1.137 202 G CA -0.167 44.159 45.100 -1.290 0.000 0.870 202 G HN 0.337 nan 8.290 nan 0.000 0.496 203 F N 0.229 120.015 119.950 -0.275 0.000 2.551 203 F HA 0.691 5.219 4.527 0.002 0.000 0.316 203 F C 0.563 176.305 175.800 -0.095 0.000 1.089 203 F CA -0.645 57.158 58.000 -0.328 0.000 0.915 203 F CB 2.462 40.837 39.000 -1.042 0.000 1.186 203 F HN 0.682 nan 8.300 nan 0.000 0.456 204 A N 0.816 123.704 122.820 0.114 0.000 2.313 204 A HA 0.722 5.043 4.320 0.003 0.000 0.323 204 A C 0.692 178.423 177.584 0.245 0.000 1.133 204 A CA -0.290 51.865 52.037 0.197 0.000 0.847 204 A CB 0.720 19.741 19.000 0.035 0.000 1.308 204 A HN 1.660 nan 8.150 nan 0.000 0.475 205 G N -1.990 106.970 108.800 0.266 0.000 2.147 205 G HA2 -0.217 3.745 3.960 0.003 0.000 0.244 205 G HA3 -0.217 3.745 3.960 0.003 0.000 0.244 205 G C -0.045 175.070 174.900 0.358 0.000 1.005 205 G CA 0.500 45.753 45.100 0.254 0.000 0.713 205 G HN 1.314 nan 8.290 nan 0.000 0.515 206 W N 1.631 123.056 121.300 0.208 0.000 2.184 206 W HA 0.549 5.212 4.660 0.005 0.000 0.338 206 W C 0.992 177.607 176.519 0.159 0.000 1.257 206 W CA -0.528 56.960 57.345 0.239 0.000 1.243 206 W CB 0.596 30.273 29.460 0.362 0.000 1.122 206 W HN 0.216 nan 8.180 nan 0.000 0.585 207 N N 2.244 120.895 118.700 -0.081 0.000 2.235 207 N HA 0.125 4.866 4.740 0.003 0.000 0.209 207 N C 1.053 176.168 175.510 -0.658 0.000 1.122 207 N CA 0.462 53.354 53.050 -0.263 0.000 0.845 207 N CB 0.072 38.493 38.487 -0.110 0.000 1.004 207 N HN 0.791 nan 8.380 nan 0.000 0.499 208 G N -0.243 107.614 108.800 -1.571 0.000 2.148 208 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 208 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 208 G C -0.530 173.682 174.900 -1.147 0.000 0.981 208 G CA 0.168 44.285 45.100 -1.638 0.000 0.670 208 G HN 0.521 nan 8.290 nan 0.000 0.528 209 Q N -0.537 118.767 119.800 -0.826 0.000 2.356 209 Q HA 0.743 5.085 4.340 0.003 0.000 0.270 209 Q C -0.234 175.894 176.000 0.213 0.000 1.058 209 Q CA -0.086 55.611 55.803 -0.177 0.000 0.802 209 Q CB 2.399 31.062 28.738 -0.125 0.000 1.303 209 Q HN 0.896 nan 8.270 nan 0.000 0.444 210 A N 2.211 125.147 122.820 0.193 0.000 2.515 210 A HA 0.822 5.144 4.320 0.003 0.000 0.296 210 A C -1.437 176.139 177.584 -0.013 0.000 1.094 210 A CA -0.709 51.389 52.037 0.102 0.000 0.718 210 A CB 1.995 21.012 19.000 0.028 0.000 1.307 210 A HN 0.687 nan 8.150 nan 0.000 0.408 211 R N 1.187 121.642 120.500 -0.076 0.000 2.532 211 R HA 0.674 5.016 4.340 0.003 0.000 0.297 211 R C -2.004 174.200 176.300 -0.160 0.000 0.984 211 R CA -0.458 55.588 56.100 -0.090 0.000 0.884 211 R CB 0.986 31.251 30.300 -0.059 0.000 1.182 211 R HN 0.654 nan 8.270 nan 0.000 0.442 212 I N 3.934 124.396 120.570 -0.180 0.000 2.390 212 I HA 0.247 4.419 4.170 0.003 0.000 0.283 212 I C -0.365 175.648 176.117 -0.172 0.000 1.016 212 I CA -0.519 60.647 61.300 -0.223 0.000 1.151 212 I CB 1.892 39.679 38.000 -0.353 0.000 1.293 212 I HN 0.496 nan 8.210 nan 0.000 0.458 213 E N 6.271 126.365 120.200 -0.177 0.000 2.200 213 E HA 0.290 4.641 4.350 0.003 0.000 0.283 213 E C -0.673 175.779 176.600 -0.247 0.000 1.015 213 E CA -0.605 55.681 56.400 -0.189 0.000 0.819 213 E CB 1.171 30.789 29.700 -0.137 0.000 1.081 213 E HN 0.385 nan 8.360 nan 0.000 0.397 214 Q N 3.586 123.142 119.800 -0.407 0.000 2.849 214 Q HA 0.157 4.499 4.340 0.003 0.000 0.289 214 Q C -2.009 173.788 176.000 -0.339 0.000 1.012 214 Q CA -1.631 53.903 55.803 -0.448 0.000 0.899 214 Q CB 1.199 29.448 28.738 -0.815 0.000 1.235 214 Q HN 0.470 nan 8.270 nan 0.000 0.457 215 P HA -0.190 nan 4.420 nan 0.000 0.223 215 P C 1.232 178.505 177.300 -0.044 0.000 1.151 215 P CA 0.948 63.993 63.100 -0.091 0.000 0.787 215 P CB 0.517 32.178 31.700 -0.065 0.000 0.788 216 Q N 0.274 120.045 119.800 -0.047 0.000 2.124 216 Q HA -0.163 4.178 4.340 0.003 0.000 0.202 216 Q C 1.688 177.712 176.000 0.040 0.000 0.977 216 Q CA 1.376 57.177 55.803 -0.003 0.000 0.850 216 Q CB -0.046 28.691 28.738 -0.001 0.000 0.901 216 Q HN 0.201 nan 8.270 nan 0.000 0.429 217 E N -1.237 118.990 120.200 0.045 0.000 2.385 217 E HA 0.050 4.401 4.350 0.003 0.000 0.194 217 E C 1.040 177.805 176.600 0.275 0.000 1.013 217 E CA 0.832 57.339 56.400 0.178 0.000 0.866 217 E CB 0.586 30.479 29.700 0.320 0.000 0.832 217 E HN 0.549 nan 8.360 nan 0.000 0.500 218 G N 1.332 110.230 108.800 0.163 0.000 2.130 218 G HA2 -0.258 3.704 3.960 0.003 0.000 0.216 218 G HA3 -0.258 3.704 3.960 0.003 0.000 0.216 218 G C -0.136 174.997 174.900 0.388 0.000 0.999 218 G CA 0.492 45.749 45.100 0.263 0.000 0.686 218 G HN 0.344 nan 8.290 nan 0.000 0.515 219 Y N -2.132 118.238 120.300 0.116 0.000 2.638 219 Y HA 0.883 5.435 4.550 0.002 0.000 0.339 219 Y C -0.172 175.716 175.900 -0.019 0.000 1.084 219 Y CA -1.458 56.648 58.100 0.010 0.000 1.068 219 Y CB 1.085 39.451 38.460 -0.157 0.000 1.294 219 Y HN 0.973 nan 8.280 nan 0.000 0.480 220 A N 2.037 124.931 122.820 0.123 0.000 2.435 220 A HA 0.778 5.100 4.320 0.003 0.000 0.304 220 A C -1.770 175.896 177.584 0.138 0.000 1.064 220 A CA -0.838 51.223 52.037 0.039 0.000 0.727 220 A CB 1.238 20.229 19.000 -0.014 0.000 1.284 220 A HN 0.601 nan 8.150 nan 0.000 0.415 221 I N 3.218 123.843 120.570 0.091 0.000 2.336 221 I HA 0.347 4.518 4.170 0.003 0.000 0.292 221 I C -0.258 175.862 176.117 0.006 0.000 0.991 221 I CA -0.317 61.028 61.300 0.076 0.000 1.227 221 I CB 0.862 38.935 38.000 0.122 0.000 1.366 221 I HN 0.396 nan 8.210 nan 0.000 0.466 225 T N -0.902 113.570 114.554 -0.137 0.000 2.856 225 T HA 0.748 5.100 4.350 0.003 0.000 0.283 225 T C -0.418 174.237 174.700 -0.075 0.000 1.008 225 T CA -0.673 61.376 62.100 -0.085 0.000 0.997 225 T CB 1.826 70.646 68.868 -0.080 0.000 0.992 225 T HN 0.257 nan 8.240 nan 0.000 0.454 226 T N 3.985 118.527 114.554 -0.020 0.000 2.937 226 T HA 0.543 4.895 4.350 0.003 0.000 0.297 226 T C -2.828 171.886 174.700 0.023 0.000 0.991 226 T CA -1.028 61.064 62.100 -0.014 0.000 0.990 226 T CB 1.646 70.502 68.868 -0.020 0.000 0.991 226 T HN 0.465 nan 8.240 nan 0.000 0.440 227 P HA 0.270 nan 4.420 nan 0.000 0.271 227 P C -2.754 174.534 177.300 -0.021 0.000 1.233 227 P CA -1.561 61.539 63.100 0.000 0.000 0.789 227 P CB -0.605 31.103 31.700 0.015 0.000 0.951 228 P HA 0.152 nan 4.420 nan 0.000 0.271 228 P C -0.498 176.743 177.300 -0.098 0.000 1.233 228 P CA 0.178 63.195 63.100 -0.137 0.000 0.764 228 P CB 0.061 31.671 31.700 -0.150 0.000 0.825 229 A N 6.970 129.711 122.820 -0.130 0.000 2.477 229 A HA 0.255 4.576 4.320 0.003 0.000 0.246 229 A C -1.258 176.430 177.584 0.173 0.000 1.078 229 A CA -0.745 51.337 52.037 0.075 0.000 0.770 229 A CB -0.383 18.763 19.000 0.243 0.000 1.011 229 A HN 0.427 nan 8.150 nan 0.000 0.494 230 P HA 0.104 nan 4.420 nan 0.000 0.245 230 P C 0.201 177.804 177.300 0.505 0.000 1.203 230 P CA 0.452 63.750 63.100 0.329 0.000 0.792 230 P CB -0.041 31.799 31.700 0.234 0.000 0.997 231 C N 0.723 120.377 119.300 0.590 0.000 2.985 231 C HA 0.750 5.212 4.460 0.003 0.000 0.314 231 C C -1.627 173.634 174.990 0.452 0.000 1.215 231 C CA -0.786 58.513 59.018 0.469 0.000 1.414 231 C CB 0.437 28.378 27.740 0.334 0.000 1.842 231 C HN 0.306 nan 8.230 nan 0.000 0.477 232 Y N 1.772 122.124 120.300 0.086 0.000 2.553 232 Y HA 0.852 5.404 4.550 0.002 0.000 0.347 232 Y C -1.407 174.592 175.900 0.165 0.000 1.019 232 Y CA -1.509 56.529 58.100 -0.103 0.000 1.032 232 Y CB 0.788 38.792 38.460 -0.759 0.000 1.284 232 Y HN 0.581 nan 8.280 nan 0.000 0.466 233 F N 2.987 123.037 119.950 0.167 0.000 2.458 233 F HA 0.634 5.162 4.527 0.002 0.000 0.330 233 F C -0.458 175.480 175.800 0.230 0.000 1.082 233 F CA -1.123 56.997 58.000 0.201 0.000 0.995 233 F CB 1.553 40.603 39.000 0.084 0.000 1.170 233 F HN 0.364 nan 8.300 nan 0.000 0.478 234 I N 3.727 124.557 120.570 0.433 0.000 2.433 234 I HA 0.262 4.434 4.170 0.003 0.000 0.292 234 I C -1.067 175.242 176.117 0.320 0.000 1.001 234 I CA -0.722 60.767 61.300 0.315 0.000 1.119 234 I CB 1.451 39.608 38.000 0.262 0.000 1.289 234 I HN 0.354 nan 8.210 nan 0.000 0.438 235 F N 7.153 127.132 119.950 0.049 0.000 2.493 235 F HA 0.668 5.196 4.527 0.003 0.000 0.329 235 F C -0.998 174.772 175.800 -0.049 0.000 1.126 235 F CA -0.726 57.221 58.000 -0.089 0.000 0.937 235 F CB 1.500 40.415 39.000 -0.142 0.000 1.146 235 F HN 0.083 nan 8.300 nan 0.000 0.442 236 V N 5.353 124.739 119.914 -0.880 0.000 2.638 236 V HA 0.441 4.563 4.120 0.003 0.000 0.306 236 V C -0.114 175.150 176.094 -1.383 0.000 1.052 236 V CA -0.619 61.216 62.300 -0.775 0.000 0.885 236 V CB 1.488 33.207 31.823 -0.174 0.000 0.999 236 V HN 0.891 nan 8.190 nan 0.000 0.424 237 S N 2.492 117.258 115.700 -1.556 0.000 2.552 237 S HA 0.566 5.038 4.470 0.003 0.000 0.271 237 S C -0.831 173.432 174.600 -0.561 0.000 1.168 237 S CA -0.131 57.228 58.200 -1.402 0.000 1.026 237 S CB 1.296 63.466 63.200 -1.717 0.000 1.120 237 S HN 0.994 nan 8.310 nan 0.000 0.514 238 D N -1.324 118.956 120.400 -0.200 0.000 2.886 238 D HA 0.408 5.050 4.640 0.003 0.000 0.216 238 D C -2.552 173.842 176.300 0.158 0.000 1.256 238 D CA -1.330 52.725 54.000 0.092 0.000 0.844 238 D CB 1.649 42.636 40.800 0.312 0.000 1.669 238 D HN 0.132 nan 8.370 nan 0.000 0.513 239 P HA 0.098 nan 4.420 nan 0.000 0.259 239 P C 0.258 177.652 177.300 0.156 0.000 1.307 239 P CA 0.289 63.482 63.100 0.155 0.000 0.768 239 P CB 0.108 31.875 31.700 0.111 0.000 1.199 240 A N -1.042 121.885 122.820 0.178 0.000 2.085 240 A HA 0.091 4.413 4.320 0.003 0.000 0.208 240 A C 1.563 179.268 177.584 0.202 0.000 1.191 240 A CA 0.147 52.277 52.037 0.155 0.000 0.799 240 A CB -0.869 18.205 19.000 0.122 0.000 0.877 240 A HN 0.221 nan 8.150 nan 0.000 0.473 241 F N 0.051 120.038 119.950 0.063 0.000 2.714 241 F HA 0.323 4.851 4.527 0.003 0.000 0.294 241 F C -0.351 175.500 175.800 0.085 0.000 1.120 241 F CA 0.372 58.419 58.000 0.079 0.000 1.398 241 F CB 0.679 39.730 39.000 0.084 0.000 1.120 241 F HN 0.121 nan 8.300 nan 0.000 0.589 242 D N 0.833 121.387 120.400 0.256 0.000 2.381 242 D HA 0.195 4.837 4.640 0.003 0.000 0.245 242 D C 1.096 177.489 176.300 0.154 0.000 1.297 242 D CA 0.592 54.674 54.000 0.137 0.000 0.931 242 D CB 1.230 42.188 40.800 0.263 0.000 1.334 242 D HN 0.161 nan 8.370 nan 0.000 0.535 243 K N 1.589 122.043 120.400 0.090 0.000 2.189 243 K HA -0.153 4.169 4.320 0.003 0.000 0.207 243 K C 1.814 178.473 176.600 0.098 0.000 1.046 243 K CA 2.064 58.403 56.287 0.087 0.000 0.928 243 K CB -1.160 31.373 32.500 0.055 0.000 0.720 243 K HN 0.509 nan 8.250 nan 0.000 0.458 244 G N -0.530 108.336 108.800 0.110 0.000 2.511 244 G HA2 -0.137 3.824 3.960 0.003 0.000 0.216 244 G HA3 -0.137 3.824 3.960 0.003 0.000 0.216 244 G C 0.875 175.856 174.900 0.135 0.000 1.218 244 G CA 0.615 45.785 45.100 0.117 0.000 0.788 244 G HN 0.701 nan 8.290 nan 0.000 0.560 245 Y N 1.603 121.925 120.300 0.037 0.000 2.996 245 Y HA 0.018 4.569 4.550 0.003 0.000 0.367 245 Y C 0.866 176.684 175.900 -0.136 0.000 1.251 245 Y CA -0.023 58.044 58.100 -0.054 0.000 1.614 245 Y CB 0.369 38.754 38.460 -0.125 0.000 1.123 245 Y HN 0.263 nan 8.280 nan 0.000 0.571 246 A N 7.119 129.585 122.820 -0.590 0.000 2.812 246 A HA 0.435 4.757 4.320 0.003 0.000 0.294 246 A C -0.103 177.192 177.584 -0.480 0.000 1.014 246 A CA -0.401 51.398 52.037 -0.397 0.000 1.024 246 A CB -0.958 17.974 19.000 -0.114 0.000 1.162 246 A HN 0.840 nan 8.150 nan 0.000 0.511 247 F N 0.330 119.521 119.950 -1.265 0.000 3.074 247 F HA -0.240 4.289 4.527 0.002 0.000 0.287 247 F C 1.041 176.568 175.800 -0.456 0.000 0.932 247 F CA 1.186 58.686 58.000 -0.833 0.000 0.995 247 F CB -1.569 37.242 39.000 -0.314 0.000 0.966 247 F HN 0.654 nan 8.300 nan 0.000 0.721 248 D N -0.097 120.053 120.400 -0.416 0.000 2.398 248 D HA 0.155 4.797 4.640 0.003 0.000 0.210 248 D C 0.369 176.820 176.300 0.253 0.000 1.094 248 D CA 0.329 54.322 54.000 -0.012 0.000 0.839 248 D CB 0.021 40.831 40.800 0.017 0.000 0.963 248 D HN 0.307 nan 8.370 nan 0.000 0.506 249 F N 0.371 120.476 119.950 0.258 0.000 2.662 249 F HA 0.720 5.249 4.527 0.003 0.000 0.312 249 F C -1.715 174.367 175.800 0.470 0.000 1.113 249 F CA -1.912 56.301 58.000 0.355 0.000 0.951 249 F CB 1.122 40.324 39.000 0.337 0.000 1.344 249 F HN -0.194 nan 8.300 nan 0.000 0.462 250 F N -0.534 119.713 119.950 0.494 0.000 2.643 250 F HA 0.853 5.382 4.527 0.003 0.000 0.314 250 F C -1.774 174.243 175.800 0.362 0.000 1.096 250 F CA -1.889 56.289 58.000 0.296 0.000 0.953 250 F CB 1.241 40.291 39.000 0.083 0.000 1.345 250 F HN 0.742 nan 8.300 nan 0.000 0.468 251 C N 2.353 121.699 119.300 0.078 0.000 2.455 251 C HA 0.745 5.206 4.460 0.003 0.000 0.320 251 C C -0.523 174.453 174.990 -0.023 0.000 1.226 251 C CA -0.902 57.998 59.018 -0.197 0.000 1.569 251 C CB 0.956 28.443 27.740 -0.422 0.000 2.200 251 C HN 0.933 nan 8.230 nan 0.000 0.491 252 L N 3.019 124.224 121.223 -0.030 0.000 2.345 252 L HA 0.463 4.805 4.340 0.003 0.000 0.274 252 L C -0.636 176.220 176.870 -0.025 0.000 0.999 252 L CA 0.083 54.927 54.840 0.008 0.000 0.849 252 L CB 0.717 42.743 42.059 -0.054 0.000 1.220 252 L HN 0.776 nan 8.230 nan 0.000 0.422 253 E N 7.052 127.233 120.200 -0.032 0.000 2.063 253 E HA 0.341 4.693 4.350 0.003 0.000 0.265 253 E C -2.357 174.307 176.600 0.107 0.000 0.919 253 E CA -1.850 54.514 56.400 -0.059 0.000 0.756 253 E CB 1.058 30.637 29.700 -0.202 0.000 1.120 253 E HN 0.401 nan 8.360 nan 0.000 0.414 257 H N -0.124 119.009 119.070 0.105 0.000 2.966 257 H HA 0.923 5.480 4.556 0.002 0.000 0.330 257 H C -0.494 174.889 175.328 0.092 0.000 1.292 257 H CA -0.662 55.427 56.048 0.068 0.000 1.127 257 H CB 0.876 30.627 29.762 -0.018 0.000 1.863 257 H HN 0.390 nan 8.280 nan 0.000 0.543 258 A N 1.139 124.022 122.820 0.104 0.000 2.293 258 A HA 0.510 4.832 4.320 0.003 0.000 0.302 258 A C -2.428 175.091 177.584 -0.108 0.000 1.119 258 A CA -1.909 50.106 52.037 -0.037 0.000 0.823 258 A CB -0.150 18.867 19.000 0.030 0.000 1.097 258 A HN 0.703 nan 8.150 nan 0.000 0.491 259 P HA 0.070 nan 4.420 nan 0.000 0.265 259 P C -0.652 176.494 177.300 -0.256 0.000 1.193 259 P CA 0.697 63.668 63.100 -0.215 0.000 0.765 259 P CB 0.440 32.020 31.700 -0.199 0.000 0.823 260 D N 0.985 121.303 120.400 -0.137 0.000 2.945 260 D HA -0.147 4.495 4.640 0.003 0.000 0.225 260 D C 0.665 176.894 176.300 -0.117 0.000 1.158 260 D CA 0.973 54.882 54.000 -0.151 0.000 0.805 260 D CB -1.462 39.308 40.800 -0.050 0.000 1.098 260 D HN 0.409 nan 8.370 nan 0.000 0.426 261 D N -1.280 119.070 120.400 -0.084 0.000 2.263 261 D HA -0.098 4.543 4.640 0.003 0.000 0.208 261 D C 1.633 177.817 176.300 -0.195 0.000 0.971 261 D CA 0.868 54.811 54.000 -0.094 0.000 0.867 261 D CB -0.108 40.649 40.800 -0.071 0.000 0.929 261 D HN 0.565 nan 8.370 nan 0.000 0.492 262 H N -1.027 117.782 119.070 -0.435 0.000 2.489 262 H HA -0.076 4.482 4.556 0.003 0.000 0.295 262 H C 1.311 176.543 175.328 -0.160 0.000 1.082 262 H CA 1.155 56.913 56.048 -0.483 0.000 1.295 262 H CB 0.089 29.324 29.762 -0.879 0.000 1.380 262 H HN 0.309 nan 8.280 nan 0.000 0.548 263 H N -0.563 118.568 119.070 0.102 0.000 2.575 263 H HA 0.244 4.801 4.556 0.003 0.000 0.267 263 H C 0.683 176.062 175.328 0.086 0.000 0.966 263 H CA 0.074 56.188 56.048 0.110 0.000 1.165 263 H CB 0.466 30.277 29.762 0.080 0.000 1.433 263 H HN 0.222 nan 8.280 nan 0.000 0.544 264 R N 1.177 121.772 120.500 0.159 0.000 2.549 264 R HA 0.266 4.608 4.340 0.003 0.000 0.267 264 R C -2.389 173.976 176.300 0.109 0.000 1.045 264 R CA -1.745 54.423 56.100 0.113 0.000 1.115 264 R CB 0.116 30.462 30.300 0.077 0.000 1.121 264 R HN -0.029 nan 8.270 nan 0.000 0.543 265 P HA -0.027 nan 4.420 nan 0.000 0.264 265 P C -0.468 176.877 177.300 0.076 0.000 1.193 265 P CA 0.427 63.566 63.100 0.065 0.000 0.763 265 P CB 0.606 32.332 31.700 0.043 0.000 0.810 266 E N 1.759 121.999 120.200 0.067 0.000 2.722 266 E HA -0.207 4.144 4.350 0.003 0.000 0.265 266 E C 1.219 177.987 176.600 0.280 0.000 1.081 266 E CA 1.202 57.664 56.400 0.103 0.000 0.781 266 E CB -2.289 27.449 29.700 0.063 0.000 1.372 266 E HN 1.106 nan 8.360 nan 0.000 0.423 267 G N -2.207 106.760 108.800 0.278 0.000 2.153 267 G HA2 -0.050 3.912 3.960 0.003 0.000 0.252 267 G HA3 -0.050 3.912 3.960 0.003 0.000 0.252 267 G C 1.394 176.295 174.900 0.002 0.000 0.994 267 G CA 0.773 45.955 45.100 0.137 0.000 0.698 267 G HN 1.973 nan 8.290 nan 0.000 0.521 268 G N 0.083 108.912 108.800 0.049 0.000 2.629 268 G HA2 -0.363 3.599 3.960 0.003 0.000 0.313 268 G HA3 -0.363 3.599 3.960 0.003 0.000 0.313 268 G C 0.618 175.544 174.900 0.043 0.000 1.217 268 G CA 0.994 46.119 45.100 0.042 0.000 0.994 268 G HN 0.785 nan 8.290 nan 0.000 0.549 269 D N 1.125 121.556 120.400 0.050 0.000 2.339 269 D HA 0.266 4.908 4.640 0.003 0.000 0.217 269 D C 1.397 177.714 176.300 0.029 0.000 1.050 269 D CA 0.010 54.051 54.000 0.069 0.000 0.856 269 D CB -0.037 40.836 40.800 0.122 0.000 0.922 269 D HN 0.380 nan 8.370 nan 0.000 0.518 270 L N 0.705 121.876 121.223 -0.086 0.000 2.483 270 L HA 0.144 4.485 4.340 0.003 0.000 0.275 270 L C 0.554 177.365 176.870 -0.097 0.000 1.220 270 L CA 0.066 54.780 54.840 -0.211 0.000 0.833 270 L CB 0.731 42.494 42.059 -0.493 0.000 1.102 270 L HN -0.212 nan 8.230 nan 0.000 0.490 271 I N 2.048 122.579 120.570 -0.066 0.000 2.339 271 I HA 0.304 4.476 4.170 0.003 0.000 0.290 271 I C 0.335 176.458 176.117 0.011 0.000 0.994 271 I CA -0.358 60.943 61.300 0.001 0.000 1.191 271 I CB 1.596 39.604 38.000 0.014 0.000 1.343 271 I HN 0.617 nan 8.210 nan 0.000 0.458 272 A N 8.261 131.117 122.820 0.060 0.000 2.444 272 A HA 0.512 4.833 4.320 0.003 0.000 0.273 272 A C -0.357 177.288 177.584 0.101 0.000 1.136 272 A CA 0.011 52.123 52.037 0.124 0.000 0.799 272 A CB -0.190 19.019 19.000 0.348 0.000 1.081 272 A HN 0.699 nan 8.150 nan 0.000 0.509 273 L N 3.024 124.306 121.223 0.098 0.000 2.298 273 L HA 0.548 4.889 4.340 0.003 0.000 0.284 273 L C 0.757 177.665 176.870 0.064 0.000 1.013 273 L CA -0.499 54.337 54.840 -0.006 0.000 0.824 273 L CB 1.592 43.470 42.059 -0.301 0.000 1.221 273 L HN 0.804 nan 8.230 nan 0.000 0.418 274 A N 5.322 128.175 122.820 0.054 0.000 2.346 274 A HA 0.511 4.833 4.320 0.003 0.000 0.252 274 A C -2.344 175.265 177.584 0.043 0.000 1.089 274 A CA -1.175 50.904 52.037 0.071 0.000 0.797 274 A CB -0.327 18.708 19.000 0.058 0.000 1.047 274 A HN 0.450 nan 8.150 nan 0.000 0.494 275 P HA 0.208 nan 4.420 nan 0.000 0.261 275 P C 0.954 178.268 177.300 0.023 0.000 1.183 275 P CA 2.142 65.270 63.100 0.047 0.000 0.761 275 P CB 0.468 32.199 31.700 0.051 0.000 0.785 276 G N 2.017 110.823 108.800 0.010 0.000 2.195 276 G HA2 -0.228 3.734 3.960 0.003 0.000 0.246 276 G HA3 -0.228 3.734 3.960 0.003 0.000 0.246 276 G C 0.068 174.953 174.900 -0.024 0.000 0.984 276 G CA -0.296 44.803 45.100 -0.002 0.000 0.633 276 G HN 0.535 nan 8.290 nan 0.000 0.525 277 E N 0.599 120.772 120.200 -0.044 0.000 2.319 277 E HA 0.632 4.983 4.350 0.003 0.000 0.268 277 E C -0.177 176.346 176.600 -0.129 0.000 1.050 277 E CA 0.050 56.410 56.400 -0.067 0.000 0.878 277 E CB 1.225 30.893 29.700 -0.053 0.000 1.066 277 E HN 0.260 nan 8.360 nan 0.000 0.406 278 S N 0.487 116.121 115.700 -0.110 0.000 2.634 278 S HA 0.601 5.073 4.470 0.003 0.000 0.296 278 S C -0.651 173.881 174.600 -0.114 0.000 1.104 278 S CA -0.791 57.329 58.200 -0.132 0.000 0.920 278 S CB 2.164 65.320 63.200 -0.074 0.000 1.111 278 S HN 0.466 nan 8.310 nan 0.000 0.493 279 T N 0.998 115.480 114.554 -0.120 0.000 2.900 279 T HA 0.704 5.055 4.350 0.003 0.000 0.303 279 T C -1.498 173.178 174.700 -0.040 0.000 1.142 279 T CA -0.296 61.763 62.100 -0.069 0.000 1.007 279 T CB 1.566 70.394 68.868 -0.068 0.000 1.156 279 T HN 0.586 nan 8.240 nan 0.000 0.490 280 T N 2.676 117.224 114.554 -0.010 0.000 2.876 280 T HA 0.744 5.096 4.350 0.003 0.000 0.289 280 T C -1.046 173.678 174.700 0.041 0.000 1.014 280 T CA -0.696 61.414 62.100 0.016 0.000 0.986 280 T CB 1.687 70.567 68.868 0.021 0.000 1.021 280 T HN 0.579 nan 8.240 nan 0.000 0.458 281 S N 1.346 117.094 115.700 0.079 0.000 2.570 281 S HA 0.694 5.166 4.470 0.003 0.000 0.286 281 S C -0.749 174.015 174.600 0.273 0.000 1.099 281 S CA -1.000 57.289 58.200 0.149 0.000 0.913 281 S CB 2.707 65.999 63.200 0.154 0.000 1.085 281 S HN 0.836 nan 8.310 nan 0.000 0.480 285 L N 2.401 123.594 121.223 -0.051 0.000 2.345 285 L HA 0.627 4.968 4.340 0.003 0.000 0.274 285 L C 0.076 176.995 176.870 0.083 0.000 0.999 285 L CA -0.607 54.265 54.840 0.054 0.000 0.849 285 L CB 1.687 43.837 42.059 0.152 0.000 1.220 285 L HN 0.782 nan 8.230 nan 0.000 0.422 286 R N 2.601 123.129 120.500 0.046 0.000 2.346 286 R HA 0.625 4.967 4.340 0.003 0.000 0.311 286 R C -1.116 175.184 176.300 -0.001 0.000 0.983 286 R CA -0.485 55.627 56.100 0.020 0.000 0.880 286 R CB 2.107 32.404 30.300 -0.005 0.000 1.100 286 R HN 0.404 nan 8.270 nan 0.000 0.453 287 V N 4.562 124.440 119.914 -0.060 0.000 2.481 287 V HA 0.436 4.558 4.120 0.003 0.000 0.286 287 V C -0.852 175.132 176.094 -0.182 0.000 1.042 287 V CA -0.065 62.149 62.300 -0.143 0.000 0.928 287 V CB 1.401 33.034 31.823 -0.317 0.000 0.986 287 V HN 1.022 nan 8.190 nan 0.000 0.462 288 E N 4.877 124.988 120.200 -0.149 0.000 2.383 288 E HA 0.366 4.718 4.350 0.003 0.000 0.275 288 E C -1.570 174.971 176.600 -0.097 0.000 0.918 288 E CA -1.037 55.278 56.400 -0.140 0.000 0.764 288 E CB 1.155 30.844 29.700 -0.018 0.000 1.252 288 E HN 0.645 nan 8.360 nan 0.000 0.449 289 W N 2.357 123.693 121.300 0.061 0.000 2.238 289 W HA 0.282 4.943 4.660 0.003 0.000 0.321 289 W C 0.299 176.846 176.519 0.047 0.000 1.293 289 W CA -0.753 56.631 57.345 0.065 0.000 1.204 289 W CB 0.651 30.136 29.460 0.041 0.000 1.167 289 W HN 0.324 nan 8.180 nan 0.000 0.553 290 L N 0.000 121.434 121.223 0.351 0.000 2.949 290 L HA 0.000 4.342 4.340 0.003 0.000 0.249 290 L CA 0.000 54.954 54.840 0.189 0.000 0.813 290 L CB 0.000 42.130 42.059 0.118 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502