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 1knx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSLEXXXT VTFERLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 K N 2.861 123.177 120.400 -0.139 0.000 2.156 2 K HA 0.470 4.789 4.320 -0.000 0.000 0.271 2 K C -0.908 175.599 176.600 -0.155 0.000 0.995 2 K CA -0.770 55.444 56.287 -0.122 0.000 0.890 2 K CB 1.563 33.995 32.500 -0.114 0.000 1.073 2 K HN 0.490 nan 8.250 nan 0.000 0.454 3 K N 1.840 122.181 120.400 -0.100 0.000 2.448 3 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 3 K C -0.225 176.322 176.600 -0.089 0.000 1.009 3 K CA -0.285 55.951 56.287 -0.085 0.000 0.995 3 K CB 0.292 32.773 32.500 -0.032 0.000 0.917 3 K HN 0.219 nan 8.250 nan 0.000 0.481 4 L N 5.417 126.586 121.223 -0.091 0.000 2.360 4 L HA 0.235 4.575 4.340 -0.000 0.000 0.265 4 L C -1.268 175.628 176.870 0.044 0.000 1.066 4 L CA -0.531 54.287 54.840 -0.037 0.000 0.929 4 L CB 0.061 42.066 42.059 -0.091 0.000 1.306 4 L HN 0.390 nan 8.230 nan 0.000 0.434 5 L N 3.600 124.849 121.223 0.043 0.000 2.439 5 L HA 0.156 4.496 4.340 -0.000 0.000 0.269 5 L C 1.651 178.562 176.870 0.068 0.000 1.179 5 L CA 0.335 55.206 54.840 0.051 0.000 0.828 5 L CB 1.007 43.088 42.059 0.037 0.000 1.106 5 L HN 0.386 nan 8.230 nan 0.000 0.467 6 V N 2.013 121.961 119.914 0.058 0.000 2.380 6 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 6 V C 2.214 178.339 176.094 0.052 0.000 1.063 6 V CA 2.284 64.617 62.300 0.054 0.000 1.055 6 V CB -1.082 30.760 31.823 0.032 0.000 0.657 6 V HN 1.004 nan 8.190 nan 0.000 0.455 7 K N 0.881 121.308 120.400 0.045 0.000 2.032 7 K HA -0.258 4.061 4.320 -0.000 0.000 0.209 7 K C 1.918 178.544 176.600 0.043 0.000 1.048 7 K CA 2.177 58.489 56.287 0.041 0.000 0.927 7 K CB -0.568 31.953 32.500 0.035 0.000 0.712 7 K HN 0.463 nan 8.250 nan 0.000 0.441 8 E N 1.086 121.319 120.200 0.054 0.000 2.097 8 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 8 E C 2.126 178.769 176.600 0.071 0.000 1.000 8 E CA 1.415 57.853 56.400 0.063 0.000 0.804 8 E CB -0.207 29.549 29.700 0.092 0.000 0.740 8 E HN 0.275 nan 8.360 nan 0.000 0.454 9 L N 0.462 121.752 121.223 0.112 0.000 2.017 9 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 9 L C 2.350 179.298 176.870 0.130 0.000 1.073 9 L CA 1.021 55.947 54.840 0.143 0.000 0.745 9 L CB -0.278 41.864 42.059 0.137 0.000 0.894 9 L HN 0.192 nan 8.230 nan 0.000 0.432 10 I N -0.665 119.949 120.570 0.072 0.000 2.142 10 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 10 I C 2.585 178.718 176.117 0.026 0.000 1.078 10 I CA 1.440 62.771 61.300 0.052 0.000 1.343 10 I CB -0.528 37.492 38.000 0.032 0.000 1.046 10 I HN 0.314 nan 8.210 nan 0.000 0.405 11 E N 0.794 120.994 120.200 0.001 0.000 2.204 11 E HA -0.296 4.053 4.350 -0.000 0.000 0.195 11 E C 2.104 178.642 176.600 -0.103 0.000 0.990 11 E CA 1.287 57.666 56.400 -0.036 0.000 0.821 11 E CB 0.081 29.764 29.700 -0.028 0.000 0.750 11 E HN 0.372 nan 8.360 nan 0.000 0.477 12 Q N -0.923 118.785 119.800 -0.152 0.000 2.389 12 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 12 Q C 0.103 175.699 176.000 -0.673 0.000 0.944 12 Q CA 0.837 56.390 55.803 -0.418 0.000 0.908 12 Q CB 0.167 28.535 28.738 -0.616 0.000 1.002 12 Q HN 0.191 nan 8.270 nan 0.000 0.493 13 F N 0.061 119.904 119.950 -0.179 0.000 2.790 13 F HA 0.190 4.717 4.527 -0.000 0.000 0.371 13 F C 0.726 176.446 175.800 -0.134 0.000 1.293 13 F CA -0.470 57.438 58.000 -0.152 0.000 1.205 13 F CB 0.278 39.185 39.000 -0.155 0.000 1.047 13 F HN 0.116 nan 8.300 nan 0.000 0.510 14 Q N 0.173 119.961 119.800 -0.021 0.000 2.561 14 Q HA -0.171 4.169 4.340 -0.000 0.000 0.217 14 Q C 1.063 177.035 176.000 -0.046 0.000 0.980 14 Q CA 1.674 57.459 55.803 -0.030 0.000 0.927 14 Q CB -0.384 28.330 28.738 -0.040 0.000 0.980 14 Q HN 0.573 nan 8.270 nan 0.000 0.525 15 D N 0.117 120.486 120.400 -0.050 0.000 2.354 15 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 15 D C 1.199 177.411 176.300 -0.146 0.000 1.015 15 D CA 0.650 54.611 54.000 -0.065 0.000 0.867 15 D CB 0.254 41.036 40.800 -0.031 0.000 0.933 15 D HN 0.520 nan 8.370 nan 0.000 0.520 16 C N -0.781 118.390 119.300 -0.214 0.000 3.798 16 C HA 0.624 5.084 4.460 -0.000 0.000 0.285 16 C C -0.078 174.701 174.990 -0.351 0.000 1.968 16 C CA -0.711 58.025 59.018 -0.470 0.000 1.685 16 C CB -0.606 26.429 27.740 -1.175 0.000 3.276 16 C HN -0.028 nan 8.230 nan 0.000 0.525 17 V N 2.029 121.839 119.914 -0.172 0.000 3.046 17 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 17 V C -1.010 175.037 176.094 -0.078 0.000 1.104 17 V CA -0.251 61.977 62.300 -0.119 0.000 1.006 17 V CB 2.033 33.820 31.823 -0.060 0.000 1.058 17 V HN 0.468 nan 8.190 nan 0.000 0.440 18 N N 2.061 120.726 118.700 -0.059 0.000 2.699 18 N HA 0.204 4.944 4.740 -0.000 0.000 0.271 18 N C -1.513 173.990 175.510 -0.012 0.000 1.216 18 N CA -0.410 52.622 53.050 -0.030 0.000 0.844 18 N CB 1.691 40.156 38.487 -0.036 0.000 1.462 18 N HN 0.614 nan 8.380 nan 0.000 0.555 19 L N 4.300 125.530 121.223 0.011 0.000 2.456 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 19 L C 0.992 177.884 176.870 0.038 0.000 1.189 19 L CA 0.656 55.502 54.840 0.010 0.000 0.846 19 L CB 0.278 42.362 42.059 0.042 0.000 1.111 19 L HN 0.606 nan 8.230 nan 0.000 0.475 20 I N -0.388 120.158 120.570 -0.041 0.000 3.554 20 I HA 0.555 4.725 4.170 -0.000 0.000 0.321 20 I C -0.592 175.463 176.117 -0.103 0.000 1.484 20 I CA -0.235 61.065 61.300 -0.001 0.000 0.975 20 I CB 0.221 38.233 38.000 0.020 0.000 1.528 20 I HN 0.444 nan 8.210 nan 0.000 0.609 21 D N 0.673 120.826 120.400 -0.411 0.000 2.871 21 D HA 0.216 4.856 4.640 -0.000 0.000 0.330 21 D C 0.491 176.493 176.300 -0.497 0.000 1.364 21 D CA 0.457 54.232 54.000 -0.375 0.000 0.759 21 D CB 1.468 42.196 40.800 -0.121 0.000 1.325 21 D HN 0.178 nan 8.370 nan 0.000 0.452 22 G N 1.022 109.690 108.800 -0.219 0.000 2.402 22 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.300 22 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.300 22 G C 1.011 175.848 174.900 -0.106 0.000 0.987 22 G CA 1.367 46.398 45.100 -0.116 0.000 0.881 22 G HN 0.573 nan 8.290 nan 0.000 0.512 23 H N 0.269 119.350 119.070 0.017 0.000 2.394 23 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 23 H C 2.779 178.115 175.328 0.013 0.000 1.113 23 H CA 2.091 58.147 56.048 0.013 0.000 1.277 23 H CB -0.647 29.121 29.762 0.010 0.000 1.370 23 H HN 0.679 nan 8.280 nan 0.000 0.506 24 T N -0.327 114.300 114.554 0.122 0.000 2.904 24 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 24 T C 1.355 176.084 174.700 0.048 0.000 1.059 24 T CA 0.895 63.039 62.100 0.073 0.000 1.137 24 T CB -0.016 68.885 68.868 0.055 0.000 0.879 24 T HN 0.264 nan 8.240 nan 0.000 0.467 25 N N 1.789 120.510 118.700 0.036 0.000 2.320 25 N HA 0.091 4.831 4.740 -0.000 0.000 0.237 25 N C 1.274 176.798 175.510 0.024 0.000 1.129 25 N CA 0.413 53.479 53.050 0.026 0.000 0.854 25 N CB 0.184 38.684 38.487 0.021 0.000 1.083 25 N HN 0.651 nan 8.380 nan 0.000 0.504 26 T N -2.335 112.237 114.554 0.031 0.000 3.077 26 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 26 T C 1.728 176.447 174.700 0.031 0.000 1.146 26 T CA 0.893 63.011 62.100 0.030 0.000 1.091 26 T CB -0.286 68.610 68.868 0.046 0.000 0.892 26 T HN 0.208 nan 8.240 nan 0.000 0.533 27 S N 0.344 116.062 115.700 0.030 0.000 2.671 27 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 27 S C 0.288 174.904 174.600 0.028 0.000 0.951 27 S CA -0.766 57.450 58.200 0.027 0.000 0.932 27 S CB -1.009 62.206 63.200 0.024 0.000 0.777 27 S HN 0.563 nan 8.310 nan 0.000 0.508 28 N N 1.861 120.578 118.700 0.028 0.000 2.417 28 N HA 0.129 4.869 4.740 -0.000 0.000 0.272 28 N C -0.813 174.720 175.510 0.039 0.000 1.304 28 N CA -0.251 52.817 53.050 0.030 0.000 0.906 28 N CB 0.596 39.098 38.487 0.026 0.000 1.135 28 N HN 0.147 nan 8.380 nan 0.000 0.483 29 V N 5.113 125.050 119.914 0.039 0.000 2.470 29 V HA 0.074 4.194 4.120 -0.000 0.000 0.276 29 V C 0.679 176.816 176.094 0.072 0.000 1.040 29 V CA -0.099 62.230 62.300 0.048 0.000 1.008 29 V CB 0.299 32.145 31.823 0.038 0.000 0.990 29 V HN 0.518 nan 8.190 nan 0.000 0.477 30 I N 6.377 127.010 120.570 0.105 0.000 2.352 30 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 30 I C 1.108 177.388 176.117 0.272 0.000 1.036 30 I CA -0.080 61.324 61.300 0.172 0.000 1.336 30 I CB 0.811 38.947 38.000 0.227 0.000 1.407 30 I HN 0.640 nan 8.210 nan 0.000 0.497 31 R N 4.054 124.679 120.500 0.208 0.000 2.365 31 R HA 0.321 4.661 4.340 -0.000 0.000 0.223 31 R C -0.513 175.862 176.300 0.125 0.000 0.899 31 R CA 0.108 56.349 56.100 0.234 0.000 1.059 31 R CB 0.671 31.036 30.300 0.108 0.000 1.086 31 R HN 0.370 nan 8.270 nan 0.000 0.522 32 V N 2.854 122.695 119.914 -0.121 0.000 2.760 32 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 32 V C -2.329 173.259 176.094 -0.844 0.000 1.077 32 V CA -2.323 59.659 62.300 -0.530 0.000 0.910 32 V CB 2.829 34.505 31.823 -0.246 0.000 1.008 32 V HN -0.048 nan 8.190 nan 0.000 0.424 33 P HA 0.396 nan 4.420 nan 0.000 0.274 33 P C 0.151 177.271 177.300 -0.300 0.000 1.256 33 P CA 0.629 63.260 63.100 -0.782 0.000 0.795 33 P CB 0.974 32.266 31.700 -0.679 0.000 1.038 34 G N -0.128 108.593 108.800 -0.132 0.000 2.722 34 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 34 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 34 G C -0.927 173.933 174.900 -0.066 0.000 1.282 34 G CA -0.808 44.246 45.100 -0.078 0.000 0.817 34 G HN 0.471 nan 8.290 nan 0.000 0.605 35 L N 2.057 123.249 121.223 -0.052 0.000 2.384 35 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 35 L C 1.415 178.247 176.870 -0.063 0.000 1.266 35 L CA 0.153 54.958 54.840 -0.058 0.000 1.162 35 L CB 0.392 42.415 42.059 -0.060 0.000 1.375 35 L HN 0.618 nan 8.230 nan 0.000 0.420 36 K N 2.083 122.443 120.400 -0.067 0.000 2.466 36 K HA -0.028 4.292 4.320 -0.000 0.000 0.278 36 K C 0.210 176.771 176.600 -0.066 0.000 1.048 36 K CA -0.182 56.066 56.287 -0.066 0.000 1.088 36 K CB 0.333 32.794 32.500 -0.065 0.000 0.884 36 K HN 0.225 nan 8.250 nan 0.000 0.478 37 R N 3.193 123.654 120.500 -0.065 0.000 2.298 37 R HA 0.083 4.423 4.340 -0.000 0.000 0.310 37 R C 0.108 176.370 176.300 -0.064 0.000 1.068 37 R CA -0.048 56.007 56.100 -0.074 0.000 0.957 37 R CB 1.304 31.555 30.300 -0.081 0.000 1.003 37 R HN 0.477 nan 8.270 nan 0.000 0.454 38 V N 5.736 125.611 119.914 -0.065 0.000 3.043 38 V HA 0.052 4.172 4.120 -0.000 0.000 0.357 38 V C 0.856 176.928 176.094 -0.036 0.000 1.372 38 V CA 0.182 62.462 62.300 -0.034 0.000 1.214 38 V CB 0.528 32.333 31.823 -0.031 0.000 1.224 38 V HN 0.712 nan 8.190 nan 0.000 0.507 39 V N 0.093 119.945 119.914 -0.102 0.000 2.392 39 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 39 V C 2.066 178.085 176.094 -0.125 0.000 1.059 39 V CA 2.695 64.886 62.300 -0.182 0.000 1.051 39 V CB -1.046 30.596 31.823 -0.302 0.000 0.658 39 V HN 0.645 nan 8.190 nan 0.000 0.455 40 F N 0.557 120.426 119.950 -0.134 0.000 2.126 40 F HA -0.217 4.309 4.527 -0.000 0.000 0.299 40 F C 2.504 178.315 175.800 0.019 0.000 1.096 40 F CA 1.850 59.790 58.000 -0.100 0.000 1.255 40 F CB 0.017 38.848 39.000 -0.282 0.000 0.997 40 F HN 0.176 nan 8.300 nan 0.000 0.479 41 E N -0.317 120.021 120.200 0.229 0.000 2.152 41 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 41 E C 1.913 178.587 176.600 0.124 0.000 0.983 41 E CA 0.814 57.320 56.400 0.177 0.000 0.818 41 E CB -0.265 29.507 29.700 0.120 0.000 0.758 41 E HN 0.394 nan 8.360 nan 0.000 0.467 42 M N -0.059 119.592 119.600 0.085 0.000 2.706 42 M HA -0.057 4.423 4.480 -0.000 0.000 0.251 42 M C 0.559 176.935 176.300 0.127 0.000 1.070 42 M CA 1.009 56.365 55.300 0.093 0.000 1.073 42 M CB 0.171 32.806 32.600 0.058 0.000 1.449 42 M HN 0.080 nan 8.290 nan 0.000 0.531 43 L N -1.563 119.733 121.223 0.122 0.000 3.229 43 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 43 L C 1.320 178.275 176.870 0.142 0.000 1.239 43 L CA -0.169 54.752 54.840 0.134 0.000 1.035 43 L CB 0.259 42.380 42.059 0.104 0.000 1.408 43 L HN 0.452 nan 8.230 nan 0.000 0.593 44 G N 0.778 109.661 108.800 0.139 0.000 2.270 44 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.268 44 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.268 44 G C 1.030 176.007 174.900 0.129 0.000 0.982 44 G CA 1.089 46.260 45.100 0.118 0.000 0.628 44 G HN 0.348 nan 8.290 nan 0.000 0.544 45 L N -1.760 119.585 121.223 0.202 0.000 1.989 45 L HA 0.148 4.488 4.340 -0.000 0.000 0.211 45 L C 1.413 178.386 176.870 0.173 0.000 1.071 45 L CA 1.099 56.080 54.840 0.235 0.000 0.749 45 L CB -0.297 42.026 42.059 0.441 0.000 0.890 45 L HN 0.188 nan 8.230 nan 0.000 0.431 46 F N -0.172 119.787 119.950 0.015 0.000 2.458 46 F HA 0.293 4.820 4.527 -0.000 0.000 0.336 46 F C 0.343 176.135 175.800 -0.014 0.000 1.114 46 F CA -0.930 57.031 58.000 -0.066 0.000 0.987 46 F CB 1.674 40.581 39.000 -0.154 0.000 1.130 46 F HN -0.172 nan 8.300 nan 0.000 0.458 47 S N 1.090 116.813 115.700 0.037 0.000 2.486 47 S HA 0.431 4.901 4.470 -0.000 0.000 0.144 47 S C -0.720 173.884 174.600 0.007 0.000 1.542 47 S CA -0.566 57.656 58.200 0.037 0.000 1.262 47 S CB 0.679 63.889 63.200 0.015 0.000 1.462 47 S HN 0.425 nan 8.310 nan 0.000 0.381 48 S N 1.941 117.664 115.700 0.038 0.000 2.536 48 S HA 0.479 4.949 4.470 -0.000 0.000 0.298 48 S C -0.333 174.285 174.600 0.029 0.000 1.083 48 S CA -0.742 57.470 58.200 0.020 0.000 0.995 48 S CB 1.239 64.453 63.200 0.023 0.000 1.058 48 S HN 0.783 nan 8.310 nan 0.000 0.488 49 Q N 3.211 123.021 119.800 0.016 0.000 2.264 49 Q HA 0.193 4.533 4.340 -0.000 0.000 0.296 49 Q C -0.437 175.571 176.000 0.013 0.000 1.103 49 Q CA 0.506 56.318 55.803 0.015 0.000 0.967 49 Q CB -0.298 28.447 28.738 0.012 0.000 1.090 49 Q HN 0.567 nan 8.270 nan 0.000 0.379 50 I N 3.116 123.692 120.570 0.010 0.000 2.588 50 I HA 0.106 4.276 4.170 -0.000 0.000 0.283 50 I C 1.136 177.251 176.117 -0.003 0.000 1.119 50 I CA 0.260 61.560 61.300 0.000 0.000 1.419 50 I CB 0.829 38.825 38.000 -0.008 0.000 1.394 50 I HN 0.996 nan 8.210 nan 0.000 0.562 51 G N 3.870 112.663 108.800 -0.012 0.000 3.519 51 G HA2 0.203 4.163 3.960 -0.000 0.000 0.269 51 G HA3 0.203 4.163 3.960 -0.000 0.000 0.269 51 G C 0.064 174.954 174.900 -0.017 0.000 1.028 51 G CA 0.060 45.156 45.100 -0.006 0.000 0.809 51 G HN 0.623 nan 8.290 nan 0.000 0.521 52 S N -0.706 114.973 115.700 -0.034 0.000 2.599 52 S HA 0.645 5.115 4.470 -0.000 0.000 0.287 52 S C -0.390 174.192 174.600 -0.030 0.000 1.105 52 S CA -0.621 57.551 58.200 -0.047 0.000 0.899 52 S CB 2.123 65.259 63.200 -0.106 0.000 1.100 52 S HN 0.145 nan 8.310 nan 0.000 0.482 53 V N 1.808 121.712 119.914 -0.017 0.000 2.694 53 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 53 V C 0.971 177.037 176.094 -0.048 0.000 1.054 53 V CA 0.573 62.859 62.300 -0.023 0.000 1.161 53 V CB -0.038 31.777 31.823 -0.013 0.000 0.916 53 V HN 1.159 nan 8.190 nan 0.000 0.490 54 A N 5.986 128.771 122.820 -0.058 0.000 2.320 54 A HA 0.862 5.182 4.320 -0.000 0.000 0.334 54 A C -0.571 176.953 177.584 -0.100 0.000 1.147 54 A CA -0.616 51.376 52.037 -0.075 0.000 0.820 54 A CB 1.103 20.059 19.000 -0.074 0.000 1.218 54 A HN 0.870 nan 8.150 nan 0.000 0.482 55 I N 0.968 121.470 120.570 -0.113 0.000 2.689 55 I HA 0.681 4.851 4.170 -0.000 0.000 0.299 55 I C -1.753 174.251 176.117 -0.188 0.000 1.059 55 I CA -1.236 59.979 61.300 -0.142 0.000 1.055 55 I CB 1.702 39.637 38.000 -0.108 0.000 1.243 55 I HN 0.562 nan 8.210 nan 0.000 0.425 56 L N 7.177 128.233 121.223 -0.279 0.000 2.504 56 L HA 0.588 4.927 4.340 -0.000 0.000 0.265 56 L C -0.075 176.599 176.870 -0.328 0.000 0.975 56 L CA -0.301 54.302 54.840 -0.396 0.000 0.864 56 L CB 1.480 43.045 42.059 -0.823 0.000 1.212 56 L HN 0.734 nan 8.230 nan 0.000 0.416 57 G N 0.714 109.452 108.800 -0.102 0.000 3.075 57 G HA2 0.276 4.236 3.960 -0.000 0.000 0.253 57 G HA3 0.276 4.236 3.960 -0.000 0.000 0.253 57 G C 0.485 175.484 174.900 0.165 0.000 1.353 57 G CA -0.422 44.690 45.100 0.019 0.000 1.051 57 G HN 0.584 nan 8.290 nan 0.000 0.553 58 K N -0.461 120.042 120.400 0.172 0.000 2.127 58 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 58 K C 2.495 179.264 176.600 0.281 0.000 1.050 58 K CA 1.989 58.424 56.287 0.247 0.000 0.929 58 K CB -0.146 32.477 32.500 0.205 0.000 0.715 58 K HN 0.427 nan 8.250 nan 0.000 0.457 59 R N 0.291 120.899 120.500 0.180 0.000 2.070 59 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 59 R C 2.209 178.616 176.300 0.180 0.000 1.138 59 R CA 2.002 58.184 56.100 0.138 0.000 0.936 59 R CB -0.210 30.123 30.300 0.056 0.000 0.839 59 R HN 0.212 nan 8.270 nan 0.000 0.429 60 E N -0.333 119.964 120.200 0.162 0.000 2.401 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 60 E C 1.203 178.062 176.600 0.432 0.000 1.023 60 E CA 0.723 57.240 56.400 0.195 0.000 0.859 60 E CB -0.108 29.622 29.700 0.048 0.000 0.780 60 E HN 0.226 nan 8.360 nan 0.000 0.523 61 F N 0.053 120.191 119.950 0.313 0.000 2.123 61 F HA 0.147 4.674 4.527 -0.000 0.000 0.289 61 F C 2.278 178.200 175.800 0.203 0.000 1.099 61 F CA 1.507 59.715 58.000 0.347 0.000 1.234 61 F CB -0.838 38.342 39.000 0.300 0.000 1.034 61 F HN 0.047 nan 8.300 nan 0.000 0.479 62 G N -0.061 108.823 108.800 0.140 0.000 2.507 62 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.221 62 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.221 62 G C 1.713 176.619 174.900 0.011 0.000 1.119 62 G CA 1.089 46.178 45.100 -0.019 0.000 0.751 62 G HN 0.432 nan 8.290 nan 0.000 0.574 63 F N 1.085 121.016 119.950 -0.031 0.000 2.075 63 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 63 F C 2.403 178.171 175.800 -0.052 0.000 1.113 63 F CA 1.301 59.285 58.000 -0.026 0.000 1.218 63 F CB -0.285 38.721 39.000 0.009 0.000 0.984 63 F HN 0.068 nan 8.300 nan 0.000 0.472 64 L N -0.930 120.245 121.223 -0.081 0.000 2.240 64 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 64 L C 2.607 179.307 176.870 -0.283 0.000 1.106 64 L CA 1.052 55.766 54.840 -0.211 0.000 0.793 64 L CB -0.883 41.196 42.059 0.033 0.000 0.927 64 L HN 0.185 nan 8.230 nan 0.000 0.446 65 S N -0.200 115.259 115.700 -0.401 0.000 2.440 65 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 65 S C 1.543 175.963 174.600 -0.300 0.000 1.010 65 S CA 1.398 59.291 58.200 -0.511 0.000 0.972 65 S CB 0.001 62.735 63.200 -0.777 0.000 0.774 65 S HN 0.522 nan 8.310 nan 0.000 0.501 66 Q N -0.011 119.640 119.800 -0.249 0.000 2.135 66 Q HA 0.281 4.621 4.340 -0.000 0.000 0.231 66 Q C -0.158 175.724 176.000 -0.198 0.000 0.817 66 Q CA -0.157 55.535 55.803 -0.185 0.000 1.073 66 Q CB 1.167 29.824 28.738 -0.135 0.000 1.176 66 Q HN 0.454 nan 8.270 nan 0.000 0.478 67 K N 0.499 120.749 120.400 -0.250 0.000 2.123 67 K HA 0.538 4.858 4.320 -0.000 0.000 0.248 67 K C 0.009 176.506 176.600 -0.171 0.000 0.969 67 K CA -0.412 55.723 56.287 -0.253 0.000 0.882 67 K CB 0.861 33.132 32.500 -0.383 0.000 1.080 67 K HN -0.044 nan 8.250 nan 0.000 0.441 68 T N 2.900 117.374 114.554 -0.133 0.000 2.898 68 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 68 T C 1.609 176.254 174.700 -0.091 0.000 1.049 68 T CA -0.721 61.322 62.100 -0.096 0.000 1.095 68 T CB 0.442 69.266 68.868 -0.073 0.000 0.976 68 T HN 0.439 nan 8.240 nan 0.000 0.539 69 L N 2.665 123.845 121.223 -0.071 0.000 2.197 69 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 69 L C 2.384 179.218 176.870 -0.059 0.000 1.095 69 L CA 1.589 56.394 54.840 -0.059 0.000 0.764 69 L CB -1.455 40.577 42.059 -0.044 0.000 0.897 69 L HN 0.537 nan 8.230 nan 0.000 0.436 70 V N -0.586 119.293 119.914 -0.059 0.000 3.129 70 V HA -0.066 4.054 4.120 -0.000 0.000 0.259 70 V C 2.783 178.839 176.094 -0.064 0.000 1.116 70 V CA 1.276 63.540 62.300 -0.059 0.000 1.127 70 V CB -0.774 31.020 31.823 -0.047 0.000 0.742 70 V HN 0.558 nan 8.190 nan 0.000 0.474 71 E N 0.405 120.560 120.200 -0.075 0.000 2.016 71 E HA -0.265 4.085 4.350 -0.000 0.000 0.190 71 E C 2.028 178.584 176.600 -0.073 0.000 0.985 71 E CA 1.475 57.825 56.400 -0.085 0.000 0.802 71 E CB -0.700 28.915 29.700 -0.142 0.000 0.762 71 E HN 0.718 nan 8.360 nan 0.000 0.448 72 Q N -0.120 119.629 119.800 -0.084 0.000 2.029 72 Q HA -0.294 4.046 4.340 -0.000 0.000 0.209 72 Q C 2.629 178.622 176.000 -0.012 0.000 0.999 72 Q CA 2.222 58.002 55.803 -0.039 0.000 0.857 72 Q CB -0.275 28.442 28.738 -0.035 0.000 0.926 72 Q HN 0.672 nan 8.270 nan 0.000 0.415 73 Q N 0.226 119.996 119.800 -0.050 0.000 2.112 73 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 73 Q C 2.143 178.031 176.000 -0.186 0.000 0.987 73 Q CA 1.695 57.426 55.803 -0.119 0.000 0.858 73 Q CB -0.139 28.508 28.738 -0.153 0.000 0.905 73 Q HN 0.397 nan 8.270 nan 0.000 0.420 74 Q N 0.297 120.034 119.800 -0.105 0.000 2.123 74 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 74 Q C 1.959 177.980 176.000 0.034 0.000 0.966 74 Q CA 0.862 56.634 55.803 -0.052 0.000 0.845 74 Q CB 0.109 28.833 28.738 -0.024 0.000 0.907 74 Q HN 0.392 nan 8.270 nan 0.000 0.439 75 I N 0.337 120.937 120.570 0.050 0.000 2.163 75 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 75 I C 2.124 178.307 176.117 0.111 0.000 1.081 75 I CA 0.904 62.268 61.300 0.107 0.000 1.353 75 I CB -0.234 37.858 38.000 0.153 0.000 1.054 75 I HN 0.242 nan 8.210 nan 0.000 0.407 76 L N -0.175 121.112 121.223 0.106 0.000 2.127 76 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 76 L C 2.598 179.524 176.870 0.094 0.000 1.089 76 L CA 1.525 56.429 54.840 0.106 0.000 0.757 76 L CB -0.926 41.212 42.059 0.130 0.000 0.899 76 L HN 0.383 nan 8.230 nan 0.000 0.434 77 H N -0.460 118.583 119.070 -0.044 0.000 2.357 77 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 77 H C 1.913 177.180 175.328 -0.102 0.000 1.082 77 H CA 0.869 56.855 56.048 -0.103 0.000 1.342 77 H CB 0.218 30.015 29.762 0.059 0.000 1.389 77 H HN 0.385 nan 8.280 nan 0.000 0.511 78 N N 0.981 119.745 118.700 0.106 0.000 2.348 78 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 78 N C 1.958 177.475 175.510 0.012 0.000 1.019 78 N CA 0.514 53.603 53.050 0.066 0.000 0.880 78 N CB 0.004 38.543 38.487 0.086 0.000 0.965 78 N HN 0.400 nan 8.380 nan 0.000 0.437 79 L N 0.598 121.805 121.223 -0.027 0.000 2.013 79 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 79 L C 2.032 178.823 176.870 -0.131 0.000 1.081 79 L CA 0.653 55.460 54.840 -0.056 0.000 0.751 79 L CB -0.305 41.724 42.059 -0.050 0.000 0.901 79 L HN 0.025 nan 8.230 nan 0.000 0.440 80 L N 0.232 121.284 121.223 -0.286 0.000 2.189 80 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 80 L C 2.596 179.289 176.870 -0.294 0.000 1.097 80 L CA 1.336 55.917 54.840 -0.430 0.000 0.764 80 L CB -0.782 40.660 42.059 -1.028 0.000 0.900 80 L HN 0.386 nan 8.230 nan 0.000 0.436 81 K N 1.228 121.494 120.400 -0.223 0.000 2.152 81 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 81 K C 1.932 178.545 176.600 0.021 0.000 1.048 81 K CA 1.323 57.609 56.287 -0.001 0.000 0.933 81 K CB -0.075 32.446 32.500 0.034 0.000 0.721 81 K HN 0.366 nan 8.250 nan 0.000 0.447 82 L N 0.744 121.962 121.223 -0.008 0.000 2.478 82 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 82 L C -0.139 176.736 176.870 0.008 0.000 1.140 82 L CA 0.026 54.870 54.840 0.008 0.000 0.842 82 L CB -0.451 41.613 42.059 0.009 0.000 0.953 82 L HN 0.266 nan 8.230 nan 0.000 0.452 83 N N -0.598 118.103 118.700 0.001 0.000 2.688 83 N HA -0.082 4.658 4.740 -0.000 0.000 0.261 83 N C -2.409 173.101 175.510 0.001 0.000 1.116 83 N CA 0.225 53.282 53.050 0.013 0.000 0.689 83 N CB -1.071 37.434 38.487 0.030 0.000 0.882 83 N HN 0.234 nan 8.380 nan 0.000 0.554 84 P HA 0.172 nan 4.420 nan 0.000 0.276 84 P C -1.809 175.486 177.300 -0.008 0.000 1.243 84 P CA -1.105 61.985 63.100 -0.017 0.000 0.768 84 P CB 0.784 32.463 31.700 -0.035 0.000 0.856 85 P HA -0.156 nan 4.420 nan 0.000 0.218 85 P C 0.223 177.526 177.300 0.005 0.000 1.147 85 P CA 2.043 65.151 63.100 0.013 0.000 0.827 85 P CB 0.078 31.794 31.700 0.028 0.000 0.778 86 A N -2.203 120.612 122.820 -0.008 0.000 2.544 86 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 86 A C -1.832 175.729 177.584 -0.038 0.000 1.055 86 A CA -0.504 51.521 52.037 -0.020 0.000 0.651 86 A CB 0.490 19.484 19.000 -0.010 0.000 1.296 86 A HN -0.115 nan 8.150 nan 0.000 0.431 87 I N 1.565 122.104 120.570 -0.051 0.000 2.560 87 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 87 I C -0.728 175.339 176.117 -0.084 0.000 1.115 87 I CA -0.147 61.109 61.300 -0.074 0.000 1.066 87 I CB 1.616 39.568 38.000 -0.079 0.000 1.221 87 I HN 0.719 nan 8.210 nan 0.000 0.450 88 I N 6.860 127.371 120.570 -0.097 0.000 2.499 88 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 88 I C -1.075 174.959 176.117 -0.139 0.000 0.992 88 I CA -0.487 60.751 61.300 -0.102 0.000 1.297 88 I CB 1.111 39.050 38.000 -0.102 0.000 1.410 88 I HN 0.470 nan 8.210 nan 0.000 0.507 89 L N 6.808 127.963 121.223 -0.113 0.000 2.343 89 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 89 L C 0.491 177.316 176.870 -0.074 0.000 0.996 89 L CA -0.767 53.996 54.840 -0.128 0.000 0.831 89 L CB 1.631 43.703 42.059 0.021 0.000 1.232 89 L HN 0.685 nan 8.230 nan 0.000 0.413 90 T N -1.354 113.145 114.554 -0.092 0.000 2.589 90 T HA -0.055 4.295 4.350 -0.000 0.000 0.342 90 T C 1.068 175.692 174.700 -0.127 0.000 1.044 90 T CA 0.067 62.111 62.100 -0.094 0.000 1.020 90 T CB 0.992 69.814 68.868 -0.075 0.000 1.070 90 T HN 0.736 nan 8.240 nan 0.000 0.524 91 K N -0.357 119.881 120.400 -0.270 0.000 2.167 91 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 91 K C 2.237 178.633 176.600 -0.340 0.000 1.052 91 K CA 0.870 56.937 56.287 -0.367 0.000 0.956 91 K CB -0.330 31.768 32.500 -0.670 0.000 0.735 91 K HN 0.543 nan 8.250 nan 0.000 0.451 92 S N 0.476 115.998 115.700 -0.297 0.000 2.555 92 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 92 S C 0.530 174.947 174.600 -0.304 0.000 0.978 92 S CA 0.130 58.224 58.200 -0.175 0.000 0.934 92 S CB -0.165 63.051 63.200 0.028 0.000 0.766 92 S HN 0.306 nan 8.310 nan 0.000 0.533 93 F N 3.348 123.021 119.950 -0.461 0.000 2.757 93 F HA 0.265 4.792 4.527 -0.000 0.000 0.292 93 F C 1.042 176.386 175.800 -0.759 0.000 1.204 93 F CA -0.657 56.958 58.000 -0.642 0.000 1.417 93 F CB -0.963 37.884 39.000 -0.255 0.000 1.001 93 F HN -0.088 nan 8.300 nan 0.000 0.508 94 T N 1.037 115.062 114.554 -0.882 0.000 2.903 94 T HA -0.092 4.258 4.350 -0.000 0.000 0.299 94 T C 0.114 174.485 174.700 -0.548 0.000 1.041 94 T CA 1.077 62.828 62.100 -0.583 0.000 1.138 94 T CB -0.235 68.407 68.868 -0.377 0.000 1.040 94 T HN 0.661 nan 8.240 nan 0.000 0.524 95 D N 3.906 124.139 120.400 -0.279 0.000 3.729 95 D HA -0.093 4.547 4.640 -0.000 0.000 0.242 95 D C -1.938 174.227 176.300 -0.225 0.000 1.091 95 D CA 0.509 54.413 54.000 -0.160 0.000 1.096 95 D CB 0.187 40.965 40.800 -0.036 0.000 0.901 95 D HN 0.476 nan 8.370 nan 0.000 0.416 96 P HA 0.065 nan 4.420 nan 0.000 0.258 96 P C 1.156 178.456 177.300 0.000 0.000 1.416 96 P CA -0.095 62.934 63.100 -0.117 0.000 0.927 96 P CB 0.418 32.148 31.700 0.051 0.000 1.444 97 T N 0.853 115.397 114.554 -0.016 0.000 2.592 97 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 97 T C 2.267 176.988 174.700 0.035 0.000 1.060 97 T CA 2.609 64.716 62.100 0.012 0.000 1.167 97 T CB -1.327 67.542 68.868 0.001 0.000 0.863 97 T HN 0.071 nan 8.240 nan 0.000 0.431 98 V N 1.848 121.781 119.914 0.031 0.000 2.392 98 V HA 0.064 4.184 4.120 -0.000 0.000 0.249 98 V C 3.077 179.224 176.094 0.089 0.000 1.059 98 V CA 2.803 65.132 62.300 0.047 0.000 1.051 98 V CB -1.561 30.280 31.823 0.030 0.000 0.658 98 V HN 0.556 nan 8.190 nan 0.000 0.455 99 L N -1.263 120.034 121.223 0.123 0.000 2.156 99 L HA 0.097 4.436 4.340 -0.000 0.000 0.208 99 L C 2.591 179.543 176.870 0.137 0.000 1.095 99 L CA 2.165 57.106 54.840 0.168 0.000 0.770 99 L CB -1.292 40.932 42.059 0.276 0.000 0.914 99 L HN 0.567 nan 8.230 nan 0.000 0.439 100 L N -0.949 120.340 121.223 0.109 0.000 2.046 100 L HA -0.285 4.055 4.340 -0.000 0.000 0.208 100 L C 3.074 180.002 176.870 0.098 0.000 1.077 100 L CA 1.811 56.705 54.840 0.090 0.000 0.747 100 L CB -0.612 41.486 42.059 0.066 0.000 0.896 100 L HN 0.594 nan 8.230 nan 0.000 0.432 101 Q N -0.306 119.552 119.800 0.097 0.000 2.016 101 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 101 Q C 2.338 178.433 176.000 0.160 0.000 0.978 101 Q CA 1.953 57.818 55.803 0.103 0.000 0.833 101 Q CB -0.464 28.322 28.738 0.081 0.000 0.895 101 Q HN 0.566 nan 8.270 nan 0.000 0.427 102 V N -0.274 119.762 119.914 0.204 0.000 2.469 102 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 102 V C 1.778 178.099 176.094 0.379 0.000 1.064 102 V CA 2.191 64.708 62.300 0.362 0.000 1.066 102 V CB -0.820 31.232 31.823 0.383 0.000 0.667 102 V HN 0.300 nan 8.190 nan 0.000 0.461 103 N N 0.437 119.283 118.700 0.243 0.000 2.446 103 N HA -0.126 4.614 4.740 -0.000 0.000 0.179 103 N C 1.898 177.521 175.510 0.188 0.000 1.054 103 N CA 1.073 54.261 53.050 0.229 0.000 0.905 103 N CB -0.437 38.121 38.487 0.117 0.000 0.973 103 N HN 0.682 nan 8.380 nan 0.000 0.448 104 Q N -0.844 119.042 119.800 0.144 0.000 2.443 104 Q HA -0.078 4.262 4.340 -0.000 0.000 0.213 104 Q C 0.204 176.240 176.000 0.060 0.000 0.982 104 Q CA 1.305 57.163 55.803 0.090 0.000 0.894 104 Q CB 0.063 28.848 28.738 0.079 0.000 0.947 104 Q HN 0.369 nan 8.270 nan 0.000 0.480 105 T N -1.023 113.566 114.554 0.059 0.000 2.985 105 T HA 0.130 4.479 4.350 -0.000 0.000 0.254 105 T C -0.685 173.878 174.700 -0.229 0.000 1.021 105 T CA -0.080 61.963 62.100 -0.096 0.000 0.957 105 T CB 0.171 68.937 68.868 -0.171 0.000 1.047 105 T HN 0.117 nan 8.240 nan 0.000 0.511 106 Y N 1.996 122.272 120.300 -0.040 0.000 2.361 106 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 106 Y C 0.987 176.869 175.900 -0.030 0.000 1.101 106 Y CA -1.025 57.044 58.100 -0.052 0.000 1.137 106 Y CB 0.897 39.311 38.460 -0.077 0.000 1.207 106 Y HN -0.039 nan 8.280 nan 0.000 0.463 107 Q N 1.710 121.580 119.800 0.118 0.000 2.414 107 Q HA 0.179 4.519 4.340 -0.000 0.000 0.286 107 Q C -0.799 175.235 176.000 0.056 0.000 0.941 107 Q CA -0.140 55.701 55.803 0.063 0.000 0.951 107 Q CB -0.031 28.730 28.738 0.038 0.000 1.188 107 Q HN 0.308 nan 8.270 nan 0.000 0.418 108 V N 3.914 123.868 119.914 0.067 0.000 2.348 108 V HA 0.173 4.293 4.120 -0.000 0.000 0.270 108 V C -1.887 174.197 176.094 -0.017 0.000 1.037 108 V CA -1.821 60.492 62.300 0.021 0.000 0.872 108 V CB 0.803 32.629 31.823 0.005 0.000 1.002 108 V HN 0.246 nan 8.190 nan 0.000 0.464 109 P HA 0.168 nan 4.420 nan 0.000 0.271 109 P C -0.229 177.029 177.300 -0.070 0.000 1.380 109 P CA 0.093 63.146 63.100 -0.080 0.000 0.992 109 P CB 0.286 31.950 31.700 -0.061 0.000 1.230 110 I N 1.629 122.153 120.570 -0.076 0.000 2.396 110 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 110 I C -0.972 175.110 176.117 -0.059 0.000 0.999 110 I CA -1.048 60.219 61.300 -0.055 0.000 1.310 110 I CB 0.848 38.832 38.000 -0.027 0.000 1.404 110 I HN -0.048 nan 8.210 nan 0.000 0.496 111 L N 6.005 127.196 121.223 -0.053 0.000 2.317 111 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 111 L C -0.059 176.781 176.870 -0.050 0.000 1.024 111 L CA -0.280 54.529 54.840 -0.051 0.000 0.810 111 L CB 1.358 43.383 42.059 -0.055 0.000 1.240 111 L HN 0.606 nan 8.230 nan 0.000 0.427 112 K N 0.835 121.208 120.400 -0.045 0.000 2.156 112 K HA 0.796 5.116 4.320 -0.000 0.000 0.250 112 K C -0.615 175.935 176.600 -0.083 0.000 0.955 112 K CA -0.362 55.896 56.287 -0.047 0.000 0.855 112 K CB 1.760 34.242 32.500 -0.031 0.000 1.101 112 K HN 0.630 nan 8.250 nan 0.000 0.434 113 T N 0.421 114.914 114.554 -0.102 0.000 2.883 113 T HA 0.299 4.649 4.350 -0.000 0.000 0.301 113 T C -0.847 173.759 174.700 -0.157 0.000 1.158 113 T CA -0.631 61.379 62.100 -0.151 0.000 1.007 113 T CB 0.746 69.525 68.868 -0.148 0.000 1.186 113 T HN 0.722 nan 8.240 nan 0.000 0.499 114 D N 1.746 122.027 120.400 -0.200 0.000 2.368 114 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 114 D C 0.198 176.498 176.300 0.001 0.000 1.112 114 D CA -0.200 53.714 54.000 -0.143 0.000 0.834 114 D CB -0.009 40.722 40.800 -0.116 0.000 0.953 114 D HN 0.442 nan 8.370 nan 0.000 0.505 115 F N 0.412 120.265 119.950 -0.163 0.000 2.399 115 F HA 0.338 4.865 4.527 -0.000 0.000 0.334 115 F C 0.604 176.296 175.800 -0.181 0.000 1.097 115 F CA -1.367 56.569 58.000 -0.106 0.000 1.076 115 F CB 1.024 39.973 39.000 -0.085 0.000 1.162 115 F HN -0.294 nan 8.300 nan 0.000 0.495 116 F N 0.607 120.610 119.950 0.088 0.000 2.373 116 F HA 0.080 4.607 4.527 -0.000 0.000 0.302 116 F C 1.692 177.475 175.800 -0.027 0.000 1.247 116 F CA 0.049 58.059 58.000 0.018 0.000 1.169 116 F CB 0.142 39.141 39.000 -0.002 0.000 1.309 116 F HN 0.379 nan 8.300 nan 0.000 0.537 117 S N -0.450 115.362 115.700 0.186 0.000 2.368 117 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 117 S C 2.225 176.837 174.600 0.020 0.000 1.030 117 S CA 1.823 60.063 58.200 0.066 0.000 0.999 117 S CB -0.612 62.626 63.200 0.064 0.000 0.844 117 S HN 0.869 nan 8.310 nan 0.000 0.459 118 T N 1.016 115.600 114.554 0.049 0.000 2.674 118 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 118 T C 1.489 176.110 174.700 -0.132 0.000 1.039 118 T CA 1.385 63.497 62.100 0.021 0.000 1.150 118 T CB -0.677 68.228 68.868 0.063 0.000 0.864 118 T HN 0.470 nan 8.240 nan 0.000 0.427 119 E N 1.337 121.393 120.200 -0.239 0.000 2.267 119 E HA 0.006 4.356 4.350 -0.000 0.000 0.197 119 E C 2.150 178.177 176.600 -0.955 0.000 0.998 119 E CA 0.849 56.783 56.400 -0.777 0.000 0.830 119 E CB -0.442 28.858 29.700 -0.667 0.000 0.751 119 E HN 0.510 nan 8.360 nan 0.000 0.491 120 L N 0.821 121.790 121.223 -0.423 0.000 2.313 120 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 120 L C 2.570 179.276 176.870 -0.274 0.000 1.119 120 L CA 0.789 55.470 54.840 -0.266 0.000 0.809 120 L CB -0.391 41.603 42.059 -0.108 0.000 0.933 120 L HN 0.183 nan 8.230 nan 0.000 0.449 121 S N 1.440 116.987 115.700 -0.254 0.000 2.359 121 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 121 S C 1.444 176.039 174.600 -0.008 0.000 1.035 121 S CA 1.220 59.371 58.200 -0.083 0.000 1.018 121 S CB -0.875 62.340 63.200 0.025 0.000 0.876 121 S HN 0.517 nan 8.310 nan 0.000 0.448 122 F N 1.084 121.049 119.950 0.026 0.000 2.713 122 F HA 0.669 5.196 4.527 -0.000 0.000 0.294 122 F C 0.784 176.638 175.800 0.091 0.000 1.152 122 F CA -0.596 57.435 58.000 0.051 0.000 1.385 122 F CB -0.458 38.562 39.000 0.033 0.000 0.981 122 F HN 0.038 nan 8.300 nan 0.000 0.514 123 T N -1.188 113.350 114.554 -0.026 0.000 3.277 123 T HA 0.088 4.438 4.350 -0.000 0.000 0.136 123 T C 1.573 176.291 174.700 0.030 0.000 0.874 123 T CA 0.579 62.742 62.100 0.105 0.000 0.823 123 T CB -0.389 68.495 68.868 0.026 0.000 1.493 123 T HN -0.096 nan 8.240 nan 0.000 0.296 124 V N 2.084 121.800 119.914 -0.329 0.000 2.287 124 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 124 V C 2.459 178.444 176.094 -0.181 0.000 1.053 124 V CA 2.368 64.268 62.300 -0.666 0.000 1.027 124 V CB -0.573 30.882 31.823 -0.614 0.000 0.646 124 V HN 0.568 nan 8.190 nan 0.000 0.447 125 E N -0.110 120.035 120.200 -0.091 0.000 2.072 125 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 125 E C 2.253 178.899 176.600 0.077 0.000 0.985 125 E CA 1.698 58.096 56.400 -0.005 0.000 0.801 125 E CB -0.106 29.582 29.700 -0.021 0.000 0.750 125 E HN 0.640 nan 8.360 nan 0.000 0.452 126 T N 0.042 114.663 114.554 0.112 0.000 2.684 126 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 126 T C 1.460 176.274 174.700 0.191 0.000 1.036 126 T CA 1.516 63.711 62.100 0.159 0.000 1.148 126 T CB -0.548 68.443 68.868 0.205 0.000 0.863 126 T HN 0.344 nan 8.240 nan 0.000 0.436 127 Y N 1.607 122.001 120.300 0.157 0.000 2.128 127 Y HA -0.124 4.425 4.550 -0.000 0.000 0.284 127 Y C 2.064 178.054 175.900 0.151 0.000 1.154 127 Y CA 1.036 59.258 58.100 0.203 0.000 1.149 127 Y CB -0.469 38.246 38.460 0.425 0.000 0.976 127 Y HN 0.164 nan 8.280 nan 0.000 0.505 128 I N 0.277 120.985 120.570 0.231 0.000 2.127 128 I HA -0.389 3.780 4.170 -0.000 0.000 0.241 128 I C 2.066 178.308 176.117 0.208 0.000 1.075 128 I CA 1.556 62.971 61.300 0.192 0.000 1.334 128 I CB -0.638 37.493 38.000 0.218 0.000 1.040 128 I HN 0.322 nan 8.210 nan 0.000 0.405 129 N N 0.878 119.675 118.700 0.162 0.000 2.036 129 N HA -0.282 4.458 4.740 -0.000 0.000 0.195 129 N C 1.744 177.340 175.510 0.143 0.000 1.037 129 N CA 1.686 54.835 53.050 0.165 0.000 0.855 129 N CB -0.625 37.916 38.487 0.091 0.000 1.033 129 N HN 0.462 nan 8.380 nan 0.000 0.423 130 E N 0.735 120.957 120.200 0.036 0.000 2.147 130 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 130 E C 1.385 177.902 176.600 -0.138 0.000 1.005 130 E CA 1.112 57.488 56.400 -0.039 0.000 0.810 130 E CB 0.126 29.773 29.700 -0.089 0.000 0.736 130 E HN 0.257 nan 8.360 nan 0.000 0.460 131 Q N -0.621 119.042 119.800 -0.228 0.000 2.234 131 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 131 Q C 1.680 177.433 176.000 -0.412 0.000 0.980 131 Q CA 1.236 56.795 55.803 -0.408 0.000 0.869 131 Q CB -0.265 28.128 28.738 -0.574 0.000 0.912 131 Q HN 0.435 nan 8.270 nan 0.000 0.436 132 F N 0.132 120.014 119.950 -0.114 0.000 2.727 132 F HA 0.326 4.853 4.527 -0.000 0.000 0.302 132 F C 1.097 176.863 175.800 -0.057 0.000 1.097 132 F CA -0.347 57.608 58.000 -0.075 0.000 1.330 132 F CB -0.180 38.791 39.000 -0.047 0.000 1.084 132 F HN -0.188 nan 8.300 nan 0.000 0.578 133 A N 0.709 123.579 122.820 0.083 0.000 2.587 133 A HA 0.151 4.471 4.320 -0.000 0.000 0.233 133 A C 0.742 178.359 177.584 0.055 0.000 1.049 133 A CA 0.171 52.254 52.037 0.077 0.000 0.754 133 A CB -0.301 18.751 19.000 0.088 0.000 0.977 133 A HN 0.191 nan 8.150 nan 0.000 0.509 134 T N 1.946 116.551 114.554 0.085 0.000 2.916 134 T HA 0.404 4.754 4.350 -0.000 0.000 0.303 134 T C 0.152 174.907 174.700 0.092 0.000 1.025 134 T CA -0.019 62.124 62.100 0.072 0.000 1.142 134 T CB 0.403 69.312 68.868 0.069 0.000 0.947 134 T HN 0.479 nan 8.240 nan 0.000 0.544 135 V N 1.839 121.788 119.914 0.058 0.000 2.715 135 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 135 V C -0.072 176.056 176.094 0.057 0.000 1.054 135 V CA -1.011 61.335 62.300 0.076 0.000 0.928 135 V CB 1.804 33.635 31.823 0.014 0.000 1.007 135 V HN 1.080 nan 8.190 nan 0.000 0.437 136 A N 3.127 125.987 122.820 0.066 0.000 2.398 136 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 136 A C -1.004 176.587 177.584 0.013 0.000 1.041 136 A CA -0.678 51.377 52.037 0.030 0.000 0.711 136 A CB 1.655 20.671 19.000 0.026 0.000 1.240 136 A HN 0.720 nan 8.150 nan 0.000 0.420 137 Q N 0.887 120.675 119.800 -0.019 0.000 2.261 137 Q HA 0.687 5.027 4.340 -0.000 0.000 0.252 137 Q C -0.010 175.924 176.000 -0.110 0.000 0.915 137 Q CA 0.159 55.931 55.803 -0.053 0.000 0.915 137 Q CB 1.378 30.077 28.738 -0.065 0.000 1.204 137 Q HN 0.760 nan 8.270 nan 0.000 0.421 138 I N -3.204 117.286 120.570 -0.134 0.000 3.354 138 I HA 0.588 4.758 4.170 -0.000 0.000 0.316 138 I C -0.755 175.228 176.117 -0.224 0.000 1.182 138 I CA -1.227 59.961 61.300 -0.187 0.000 0.942 138 I CB 2.126 40.090 38.000 -0.061 0.000 1.299 138 I HN 0.414 nan 8.210 nan 0.000 0.473 139 H N 0.293 119.380 119.070 0.028 0.000 2.570 139 H HA 0.889 5.445 4.556 -0.000 0.000 0.342 139 H C 0.258 175.607 175.328 0.035 0.000 1.245 139 H CA 0.175 56.242 56.048 0.032 0.000 1.318 139 H CB 1.657 31.438 29.762 0.031 0.000 1.694 139 H HN 1.119 nan 8.280 nan 0.000 0.592 140 G N -0.663 108.253 108.800 0.193 0.000 2.353 140 G HA2 0.040 4.000 3.960 -0.000 0.000 0.615 140 G HA3 0.040 4.000 3.960 -0.000 0.000 0.615 140 G C -1.726 173.236 174.900 0.103 0.000 1.280 140 G CA -0.462 44.709 45.100 0.117 0.000 1.000 140 G HN 0.504 nan 8.290 nan 0.000 0.516 141 V N 0.335 120.300 119.914 0.086 0.000 2.555 141 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 141 V C 0.355 176.483 176.094 0.058 0.000 1.038 141 V CA -0.767 61.599 62.300 0.109 0.000 0.887 141 V CB 1.674 33.582 31.823 0.140 0.000 0.991 141 V HN 0.751 nan 8.190 nan 0.000 0.434 142 L N 5.174 126.407 121.223 0.016 0.000 2.322 142 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 142 L C -1.117 175.716 176.870 -0.063 0.000 1.014 142 L CA -0.402 54.404 54.840 -0.056 0.000 0.815 142 L CB 1.768 43.760 42.059 -0.112 0.000 1.247 142 L HN 0.511 nan 8.230 nan 0.000 0.421 143 L N 2.728 123.924 121.223 -0.044 0.000 2.568 143 L HA 0.492 4.832 4.340 -0.000 0.000 0.257 143 L C -0.892 175.938 176.870 -0.066 0.000 1.024 143 L CA -0.456 54.373 54.840 -0.017 0.000 0.854 143 L CB 2.162 44.240 42.059 0.033 0.000 1.460 143 L HN 0.420 nan 8.230 nan 0.000 0.409 144 E N 0.484 120.653 120.200 -0.051 0.000 2.199 144 E HA 0.713 5.063 4.350 -0.000 0.000 0.265 144 E C -1.907 174.621 176.600 -0.120 0.000 0.882 144 E CA -0.563 55.793 56.400 -0.074 0.000 0.759 144 E CB 2.017 31.702 29.700 -0.024 0.000 1.148 144 E HN 0.385 nan 8.360 nan 0.000 0.412 145 V N 5.962 125.726 119.914 -0.249 0.000 2.483 145 V HA 0.320 4.439 4.120 -0.000 0.000 0.297 145 V C -0.010 175.890 176.094 -0.324 0.000 1.027 145 V CA -0.562 61.377 62.300 -0.601 0.000 0.855 145 V CB 0.805 32.078 31.823 -0.917 0.000 0.995 145 V HN 0.945 nan 8.190 nan 0.000 0.424 146 F N 3.369 123.284 119.950 -0.059 0.000 3.091 146 F HA -0.260 4.267 4.527 -0.000 0.000 0.288 146 F C 1.666 177.469 175.800 0.005 0.000 0.907 146 F CA 0.643 58.647 58.000 0.007 0.000 1.028 146 F CB -1.210 37.779 39.000 -0.018 0.000 1.022 146 F HN 0.978 nan 8.300 nan 0.000 0.665 147 G N -0.723 108.167 108.800 0.149 0.000 2.162 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 147 G C -0.234 174.698 174.900 0.053 0.000 0.976 147 G CA 0.069 45.224 45.100 0.092 0.000 0.655 147 G HN 0.636 nan 8.290 nan 0.000 0.533 148 V N 0.849 120.779 119.914 0.027 0.000 2.409 148 V HA 0.718 4.838 4.120 -0.000 0.000 0.291 148 V C 1.111 177.142 176.094 -0.106 0.000 1.020 148 V CA -0.381 61.906 62.300 -0.021 0.000 0.848 148 V CB 1.492 33.325 31.823 0.018 0.000 0.990 148 V HN 0.779 nan 8.190 nan 0.000 0.430 149 G N 3.863 112.589 108.800 -0.124 0.000 2.340 149 G HA2 0.400 4.360 3.960 -0.000 0.000 0.245 149 G HA3 0.400 4.360 3.960 -0.000 0.000 0.245 149 G C -0.547 174.243 174.900 -0.183 0.000 1.294 149 G CA 0.090 45.102 45.100 -0.147 0.000 0.896 149 G HN 0.584 nan 8.290 nan 0.000 0.522 150 V N 3.779 123.599 119.914 -0.157 0.000 2.588 150 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 150 V C -0.473 175.561 176.094 -0.102 0.000 1.042 150 V CA -0.843 61.363 62.300 -0.157 0.000 0.877 150 V CB 1.758 33.474 31.823 -0.179 0.000 0.996 150 V HN 0.706 nan 8.190 nan 0.000 0.425 151 L N 6.302 127.478 121.223 -0.078 0.000 2.295 151 L HA 0.636 4.975 4.340 -0.000 0.000 0.281 151 L C -0.908 175.959 176.870 -0.004 0.000 1.018 151 L CA -0.100 54.722 54.840 -0.029 0.000 0.841 151 L CB 1.012 43.063 42.059 -0.012 0.000 1.218 151 L HN 0.484 nan 8.230 nan 0.000 0.424 152 L N 5.288 126.514 121.223 0.004 0.000 2.319 152 L HA 0.644 4.983 4.340 -0.000 0.000 0.280 152 L C 0.904 177.802 176.870 0.047 0.000 1.099 152 L CA 0.392 55.240 54.840 0.014 0.000 0.828 152 L CB 1.113 43.178 42.059 0.011 0.000 1.150 152 L HN 0.868 nan 8.230 nan 0.000 0.442 153 T N -1.505 113.085 114.554 0.061 0.000 2.604 153 T HA 0.808 5.158 4.350 -0.000 0.000 0.267 153 T C 0.549 175.297 174.700 0.080 0.000 0.923 153 T CA -0.139 62.015 62.100 0.089 0.000 1.077 153 T CB 1.544 70.495 68.868 0.138 0.000 1.392 153 T HN 0.826 nan 8.240 nan 0.000 0.531 154 G N 1.029 109.888 108.800 0.098 0.000 2.175 154 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.182 154 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.182 154 G C 0.430 175.367 174.900 0.061 0.000 1.003 154 G CA 0.606 45.757 45.100 0.086 0.000 0.666 154 G HN 1.671 nan 8.290 nan 0.000 0.506 155 R N -0.690 119.842 120.500 0.053 0.000 3.484 155 R HA -0.237 4.103 4.340 -0.000 0.000 0.260 155 R C 0.876 177.189 176.300 0.021 0.000 1.053 155 R CA 1.669 57.787 56.100 0.030 0.000 0.703 155 R CB -2.348 27.970 30.300 0.030 0.000 1.089 155 R HN 0.986 nan 8.270 nan 0.000 0.459 156 S N -0.351 115.364 115.700 0.024 0.000 2.650 156 S HA 0.255 4.725 4.470 -0.000 0.000 0.219 156 S C 1.261 175.866 174.600 0.007 0.000 0.960 156 S CA 0.819 59.030 58.200 0.018 0.000 0.925 156 S CB -0.088 63.124 63.200 0.021 0.000 0.775 156 S HN 1.090 nan 8.310 nan 0.000 0.525 157 G N 1.596 110.396 108.800 0.001 0.000 2.552 157 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.265 157 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.265 157 G C 0.373 175.270 174.900 -0.005 0.000 1.234 157 G CA -0.031 45.063 45.100 -0.010 0.000 0.944 157 G HN 0.764 nan 8.290 nan 0.000 0.568 158 I N 0.799 121.365 120.570 -0.007 0.000 3.010 158 I HA 0.197 4.367 4.170 -0.000 0.000 0.271 158 I C 2.621 178.735 176.117 -0.005 0.000 1.293 158 I CA 1.608 62.905 61.300 -0.005 0.000 1.452 158 I CB -1.475 36.520 38.000 -0.008 0.000 1.082 158 I HN 0.842 nan 8.210 nan 0.000 0.484 159 G N 1.369 110.167 108.800 -0.003 0.000 2.442 159 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 159 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 159 G C 1.705 176.603 174.900 -0.004 0.000 1.141 159 G CA 0.734 45.832 45.100 -0.004 0.000 0.763 159 G HN 0.462 nan 8.290 nan 0.000 0.554 160 K N 0.605 121.008 120.400 0.005 0.000 1.985 160 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 160 K C 2.961 179.566 176.600 0.007 0.000 1.047 160 K CA 1.443 57.737 56.287 0.011 0.000 0.932 160 K CB -0.385 32.132 32.500 0.028 0.000 0.716 160 K HN 0.234 nan 8.250 nan 0.000 0.439 161 S N 1.634 117.340 115.700 0.009 0.000 2.372 161 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 161 S C 1.842 176.413 174.600 -0.049 0.000 1.044 161 S CA 1.605 59.799 58.200 -0.010 0.000 1.050 161 S CB -0.365 62.829 63.200 -0.011 0.000 0.901 161 S HN 0.342 nan 8.310 nan 0.000 0.447 162 E N -0.283 119.894 120.200 -0.038 0.000 2.160 162 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 162 E C 2.256 178.827 176.600 -0.048 0.000 0.991 162 E CA 1.136 57.509 56.400 -0.045 0.000 0.810 162 E CB -0.264 29.418 29.700 -0.029 0.000 0.742 162 E HN 0.599 nan 8.360 nan 0.000 0.466 163 C N 0.262 119.540 119.300 -0.037 0.000 2.464 163 C HA 0.184 4.644 4.460 -0.000 0.000 0.278 163 C C 2.746 177.709 174.990 -0.045 0.000 1.375 163 C CA 0.701 59.697 59.018 -0.038 0.000 1.761 163 C CB -0.741 26.983 27.740 -0.028 0.000 1.944 163 C HN 0.445 nan 8.230 nan 0.000 0.509 164 A N 0.327 123.120 122.820 -0.045 0.000 1.897 164 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 164 A C 2.008 179.524 177.584 -0.114 0.000 1.181 164 A CA 1.490 53.501 52.037 -0.043 0.000 0.620 164 A CB -0.771 18.227 19.000 -0.004 0.000 0.821 164 A HN 0.549 nan 8.150 nan 0.000 0.443 165 L N 0.468 121.600 121.223 -0.153 0.000 2.042 165 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 165 L C 1.630 178.400 176.870 -0.166 0.000 1.076 165 L CA 2.573 57.302 54.840 -0.186 0.000 0.749 165 L CB -0.846 41.130 42.059 -0.139 0.000 0.893 165 L HN 0.383 nan 8.230 nan 0.000 0.432 166 D N -0.801 119.533 120.400 -0.110 0.000 2.123 166 D HA -0.209 4.430 4.640 -0.000 0.000 0.196 166 D C 2.290 178.535 176.300 -0.091 0.000 0.992 166 D CA 1.597 55.541 54.000 -0.093 0.000 0.833 166 D CB -0.170 40.593 40.800 -0.060 0.000 0.954 166 D HN 0.355 nan 8.370 nan 0.000 0.455 167 L N 0.094 121.283 121.223 -0.056 0.000 2.093 167 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 167 L C 2.338 179.180 176.870 -0.048 0.000 1.085 167 L CA 0.598 55.452 54.840 0.023 0.000 0.755 167 L CB -0.287 41.805 42.059 0.055 0.000 0.904 167 L HN 0.107 nan 8.230 nan 0.000 0.435 168 I N 0.118 120.622 120.570 -0.110 0.000 2.208 168 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 168 I C 1.805 177.755 176.117 -0.278 0.000 1.097 168 I CA 1.552 62.749 61.300 -0.172 0.000 1.363 168 I CB -0.409 37.445 38.000 -0.243 0.000 1.051 168 I HN 0.328 nan 8.210 nan 0.000 0.413 169 N N 0.616 119.131 118.700 -0.308 0.000 2.453 169 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 169 N C 1.151 176.526 175.510 -0.224 0.000 1.041 169 N CA 0.747 53.618 53.050 -0.298 0.000 0.900 169 N CB 0.076 38.416 38.487 -0.244 0.000 0.961 169 N HN 0.263 nan 8.380 nan 0.000 0.443 170 K N 0.369 120.621 120.400 -0.247 0.000 2.417 170 K HA 0.171 4.490 4.320 -0.000 0.000 0.196 170 K C -0.217 176.100 176.600 -0.472 0.000 1.023 170 K CA 0.027 56.130 56.287 -0.308 0.000 1.122 170 K CB 0.341 32.663 32.500 -0.296 0.000 0.850 170 K HN 0.160 nan 8.250 nan 0.000 0.521 171 N N 1.179 119.666 118.700 -0.355 0.000 2.901 171 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 171 N C -0.651 174.707 175.510 -0.254 0.000 1.044 171 N CA 0.664 53.555 53.050 -0.265 0.000 0.847 171 N CB -1.196 37.177 38.487 -0.190 0.000 1.127 171 N HN 0.367 nan 8.380 nan 0.000 0.562 172 H N 0.636 119.654 119.070 -0.086 0.000 2.547 172 H HA 0.299 4.854 4.556 -0.000 0.000 0.362 172 H C 0.889 176.202 175.328 -0.025 0.000 1.181 172 H CA -0.095 55.898 56.048 -0.092 0.000 1.376 172 H CB 0.798 30.458 29.762 -0.171 0.000 1.488 172 H HN -0.028 nan 8.280 nan 0.000 0.583 173 L N 2.634 123.936 121.223 0.131 0.000 2.331 173 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 173 L C 0.245 177.205 176.870 0.149 0.000 1.106 173 L CA -0.093 54.814 54.840 0.112 0.000 0.824 173 L CB -0.796 41.305 42.059 0.071 0.000 1.142 173 L HN 0.396 nan 8.230 nan 0.000 0.443 174 F N 3.607 123.564 119.950 0.011 0.000 2.394 174 F HA 0.417 4.944 4.527 -0.000 0.000 0.340 174 F C 0.589 176.398 175.800 0.014 0.000 1.105 174 F CA -0.269 57.735 58.000 0.006 0.000 1.124 174 F CB 1.308 40.312 39.000 0.007 0.000 1.145 174 F HN 0.211 nan 8.300 nan 0.000 0.505 175 V N 3.426 122.839 119.914 -0.835 0.000 3.090 175 V HA 0.515 4.635 4.120 -0.000 0.000 0.237 175 V C 0.670 176.257 176.094 -0.844 0.000 1.209 175 V CA 0.479 62.403 62.300 -0.626 0.000 1.209 175 V CB 0.224 31.875 31.823 -0.287 0.000 0.971 175 V HN 1.023 nan 8.190 nan 0.000 0.477 176 G N -0.202 107.913 108.800 -1.143 0.000 2.442 176 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 176 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 176 G C -2.623 172.190 174.900 -0.144 0.000 1.564 176 G CA -0.295 44.452 45.100 -0.590 0.000 0.828 176 G HN 0.041 nan 8.290 nan 0.000 0.571 177 D N 0.141 120.655 120.400 0.191 0.000 2.780 177 D HA 0.551 5.191 4.640 -0.000 0.000 0.242 177 D C 0.712 177.119 176.300 0.179 0.000 1.135 177 D CA 0.653 54.812 54.000 0.266 0.000 0.859 177 D CB 2.234 43.264 40.800 0.383 0.000 1.530 177 D HN 0.553 nan 8.370 nan 0.000 0.493 178 D N 2.498 122.993 120.400 0.158 0.000 4.365 178 D HA -0.292 4.348 4.640 -0.000 0.000 0.211 178 D C -0.064 176.365 176.300 0.215 0.000 1.059 178 D CA 2.316 56.422 54.000 0.177 0.000 2.239 178 D CB -1.245 39.633 40.800 0.129 0.000 1.164 178 D HN 0.560 nan 8.370 nan 0.000 0.406 179 A N 0.926 123.836 122.820 0.150 0.000 3.015 179 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 179 A C 0.719 178.343 177.584 0.065 0.000 1.572 179 A CA -0.004 52.096 52.037 0.106 0.000 1.274 179 A CB -1.016 18.037 19.000 0.088 0.000 1.156 179 A HN 0.490 nan 8.150 nan 0.000 0.562 180 I N -1.537 119.061 120.570 0.047 0.000 3.133 180 I HA 0.888 5.058 4.170 -0.000 0.000 0.311 180 I C -0.326 175.800 176.117 0.015 0.000 1.072 180 I CA -1.103 60.212 61.300 0.026 0.000 1.015 180 I CB 2.159 40.171 38.000 0.020 0.000 1.233 180 I HN 0.526 nan 8.210 nan 0.000 0.473 181 E N 2.730 122.952 120.200 0.037 0.000 2.366 181 E HA 0.673 5.023 4.350 -0.000 0.000 0.278 181 E C -1.344 175.322 176.600 0.111 0.000 0.923 181 E CA -0.964 55.471 56.400 0.059 0.000 0.761 181 E CB 2.809 32.547 29.700 0.063 0.000 1.231 181 E HN 0.781 nan 8.360 nan 0.000 0.443 182 I N -0.953 119.686 120.570 0.116 0.000 2.846 182 I HA 0.759 4.929 4.170 -0.000 0.000 0.307 182 I C -1.365 174.892 176.117 0.233 0.000 1.053 182 I CA -1.338 60.031 61.300 0.116 0.000 1.050 182 I CB 1.729 39.744 38.000 0.025 0.000 1.239 182 I HN 0.717 nan 8.210 nan 0.000 0.439 183 Y N 0.969 121.322 120.300 0.088 0.000 2.519 183 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 183 Y C -1.062 174.925 175.900 0.147 0.000 1.089 183 Y CA -1.278 56.875 58.100 0.089 0.000 1.025 183 Y CB 1.017 39.513 38.460 0.059 0.000 1.318 183 Y HN 0.792 nan 8.280 nan 0.000 0.452 184 R N 3.026 123.660 120.500 0.222 0.000 2.254 184 R HA 0.660 5.000 4.340 -0.000 0.000 0.318 184 R C -1.956 174.484 176.300 0.234 0.000 1.031 184 R CA -0.657 55.545 56.100 0.170 0.000 0.905 184 R CB 0.698 31.065 30.300 0.111 0.000 1.050 184 R HN 0.792 nan 8.270 nan 0.000 0.456 185 L N 5.101 126.480 121.223 0.260 0.000 2.372 185 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 185 L C 0.701 177.695 176.870 0.206 0.000 0.989 185 L CA 0.672 55.659 54.840 0.246 0.000 0.841 185 L CB 1.438 43.656 42.059 0.265 0.000 1.225 185 L HN 1.018 nan 8.230 nan 0.000 0.414 186 G N 3.564 112.452 108.800 0.146 0.000 2.561 186 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.289 186 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.289 186 G C 0.600 175.559 174.900 0.098 0.000 1.169 186 G CA 0.476 45.646 45.100 0.117 0.000 0.980 186 G HN 0.829 nan 8.290 nan 0.000 0.550 187 N N 1.328 120.081 118.700 0.088 0.000 2.235 187 N HA 0.121 4.861 4.740 -0.000 0.000 0.209 187 N C 0.636 176.176 175.510 0.050 0.000 1.122 187 N CA 0.220 53.307 53.050 0.063 0.000 0.845 187 N CB 0.342 38.861 38.487 0.054 0.000 1.004 187 N HN 0.730 nan 8.380 nan 0.000 0.499 188 R N 0.153 120.695 120.500 0.070 0.000 2.732 188 R HA 0.496 4.836 4.340 -0.000 0.000 0.278 188 R C -1.097 175.169 176.300 -0.056 0.000 0.976 188 R CA -0.926 55.165 56.100 -0.016 0.000 0.963 188 R CB 1.895 32.199 30.300 0.006 0.000 1.150 188 R HN 0.042 nan 8.270 nan 0.000 0.478 189 L N 1.975 123.050 121.223 -0.248 0.000 2.329 189 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 189 L C -1.539 175.000 176.870 -0.552 0.000 1.014 189 L CA -0.235 54.466 54.840 -0.232 0.000 0.814 189 L CB 1.191 43.158 42.059 -0.152 0.000 1.257 189 L HN 0.427 nan 8.230 nan 0.000 0.424 190 F N 2.097 121.798 119.950 -0.415 0.000 2.561 190 F HA 0.841 5.368 4.527 -0.000 0.000 0.321 190 F C 0.686 176.198 175.800 -0.480 0.000 1.065 190 F CA -0.418 57.251 58.000 -0.552 0.000 0.934 190 F CB 2.393 40.806 39.000 -0.978 0.000 1.215 190 F HN 0.559 nan 8.300 nan 0.000 0.471 191 G N 1.158 109.907 108.800 -0.085 0.000 2.563 191 G HA2 0.794 4.754 3.960 -0.000 0.000 0.302 191 G HA3 0.794 4.754 3.960 -0.000 0.000 0.302 191 G C -1.701 173.235 174.900 0.059 0.000 1.301 191 G CA -0.900 44.191 45.100 -0.014 0.000 0.965 191 G HN 0.818 nan 8.290 nan 0.000 0.480 192 R N -0.674 119.875 120.500 0.081 0.000 2.747 192 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 192 R C -0.941 175.370 176.300 0.018 0.000 1.032 192 R CA -0.876 55.260 56.100 0.060 0.000 0.896 192 R CB 0.932 31.316 30.300 0.140 0.000 1.253 192 R HN 0.952 nan 8.270 nan 0.000 0.461 193 A N 1.210 124.023 122.820 -0.010 0.000 2.327 193 A HA 0.338 4.657 4.320 -0.000 0.000 0.283 193 A C -0.334 177.266 177.584 0.027 0.000 1.127 193 A CA -0.606 51.428 52.037 -0.007 0.000 0.810 193 A CB 0.734 19.718 19.000 -0.028 0.000 1.066 193 A HN 0.635 nan 8.150 nan 0.000 0.492 194 Q N 0.377 120.199 119.800 0.036 0.000 2.394 194 Q HA 0.072 4.412 4.340 -0.000 0.000 0.248 194 Q C 0.738 176.765 176.000 0.044 0.000 0.992 194 Q CA -0.145 55.678 55.803 0.033 0.000 0.888 194 Q CB 0.931 29.687 28.738 0.031 0.000 1.257 194 Q HN 0.931 nan 8.270 nan 0.000 0.462 195 E N 0.710 120.930 120.200 0.033 0.000 2.187 195 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 195 E C 1.525 178.160 176.600 0.058 0.000 1.004 195 E CA 1.734 58.159 56.400 0.042 0.000 0.813 195 E CB 0.092 29.806 29.700 0.023 0.000 0.736 195 E HN 0.621 nan 8.360 nan 0.000 0.468 196 V N -2.316 117.622 119.914 0.040 0.000 2.667 196 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 196 V C 2.027 178.151 176.094 0.049 0.000 1.065 196 V CA 1.392 63.704 62.300 0.020 0.000 1.083 196 V CB -0.294 31.530 31.823 0.002 0.000 0.692 196 V HN 0.296 nan 8.190 nan 0.000 0.468 197 A N -0.652 122.233 122.820 0.108 0.000 1.901 197 A HA 0.161 4.481 4.320 -0.000 0.000 0.210 197 A C 1.679 179.457 177.584 0.324 0.000 1.208 197 A CA 1.183 53.334 52.037 0.189 0.000 0.644 197 A CB -0.203 18.884 19.000 0.145 0.000 0.863 197 A HN 0.569 nan 8.150 nan 0.000 0.454 198 K N -1.768 118.761 120.400 0.214 0.000 1.673 198 K HA -0.242 4.078 4.320 -0.000 0.000 0.127 198 K C -0.089 176.604 176.600 0.155 0.000 1.035 198 K CA 1.982 58.379 56.287 0.183 0.000 0.314 198 K CB -0.834 31.823 32.500 0.261 0.000 0.670 198 K HN 0.274 nan 8.250 nan 0.000 0.842 199 K N 0.718 121.190 120.400 0.120 0.000 2.618 199 K HA 0.272 4.592 4.320 -0.000 0.000 0.207 199 K C -0.454 176.180 176.600 0.056 0.000 1.058 199 K CA 0.112 56.504 56.287 0.175 0.000 1.086 199 K CB 0.141 32.699 32.500 0.098 0.000 0.827 199 K HN 0.116 nan 8.250 nan 0.000 0.481 200 F N 0.972 121.025 119.950 0.172 0.000 2.371 200 F HA 0.484 5.011 4.527 -0.000 0.000 0.329 200 F C 0.493 176.344 175.800 0.085 0.000 1.107 200 F CA -0.545 57.502 58.000 0.077 0.000 1.137 200 F CB 1.007 40.035 39.000 0.048 0.000 1.214 200 F HN -0.135 nan 8.300 nan 0.000 0.536 201 M N 1.983 121.670 119.600 0.145 0.000 2.365 201 M HA 0.231 4.711 4.480 -0.000 0.000 0.288 201 M C -1.556 174.740 176.300 -0.007 0.000 1.152 201 M CA -0.459 54.870 55.300 0.048 0.000 0.948 201 M CB 1.992 34.519 32.600 -0.121 0.000 1.729 201 M HN 0.709 nan 8.290 nan 0.000 0.487 202 E N 4.479 124.684 120.200 0.010 0.000 2.259 202 E HA 0.457 4.807 4.350 -0.000 0.000 0.281 202 E C -1.500 175.080 176.600 -0.033 0.000 1.027 202 E CA -0.486 55.910 56.400 -0.007 0.000 0.838 202 E CB 0.921 30.625 29.700 0.008 0.000 1.066 202 E HN 0.528 nan 8.360 nan 0.000 0.401 203 I N 4.667 125.211 120.570 -0.042 0.000 2.466 203 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 203 I C 0.157 176.263 176.117 -0.020 0.000 1.026 203 I CA -0.743 60.532 61.300 -0.042 0.000 1.078 203 I CB 1.547 39.508 38.000 -0.065 0.000 1.249 203 I HN 0.619 nan 8.210 nan 0.000 0.429 204 R N 3.496 123.988 120.500 -0.013 0.000 2.504 204 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 204 R C 1.179 177.480 176.300 0.002 0.000 0.974 204 R CA 1.148 57.246 56.100 -0.004 0.000 1.077 204 R CB 0.068 30.366 30.300 -0.004 0.000 0.926 204 R HN 1.035 nan 8.270 nan 0.000 0.407 205 G N 2.155 110.959 108.800 0.007 0.000 2.241 205 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.244 205 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.244 205 G C 0.518 175.431 174.900 0.022 0.000 0.998 205 G CA 0.099 45.207 45.100 0.014 0.000 0.621 205 G HN 0.546 nan 8.290 nan 0.000 0.519 206 L N 0.150 121.385 121.223 0.020 0.000 2.878 206 L HA 0.529 4.869 4.340 -0.000 0.000 0.253 206 L C 1.750 178.633 176.870 0.023 0.000 1.135 206 L CA 0.296 55.156 54.840 0.033 0.000 0.943 206 L CB 0.197 42.277 42.059 0.035 0.000 1.307 206 L HN 1.160 nan 8.230 nan 0.000 0.545 207 G N 1.752 110.557 108.800 0.009 0.000 2.601 207 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 207 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 207 G C -0.125 174.775 174.900 0.001 0.000 1.294 207 G CA -0.388 44.717 45.100 0.009 0.000 0.912 207 G HN 0.083 nan 8.290 nan 0.000 0.574 208 I N 1.747 122.329 120.570 0.020 0.000 2.533 208 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 208 I C 1.153 177.296 176.117 0.044 0.000 1.109 208 I CA 0.219 61.547 61.300 0.045 0.000 1.412 208 I CB 0.043 38.088 38.000 0.074 0.000 1.396 208 I HN 0.623 nan 8.210 nan 0.000 0.543 209 I N 2.878 123.415 120.570 -0.056 0.000 2.957 209 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 209 I C -0.584 175.374 176.117 -0.266 0.000 1.063 209 I CA -0.961 60.186 61.300 -0.256 0.000 1.033 209 I CB 2.074 39.593 38.000 -0.802 0.000 1.230 209 I HN 0.448 nan 8.210 nan 0.000 0.447 210 N N 2.715 121.212 118.700 -0.339 0.000 2.589 210 N HA 0.288 5.028 4.740 -0.000 0.000 0.232 210 N C 1.090 176.411 175.510 -0.316 0.000 1.015 210 N CA -0.605 52.209 53.050 -0.393 0.000 0.931 210 N CB 1.270 39.578 38.487 -0.298 0.000 1.150 210 N HN 0.682 nan 8.380 nan 0.000 0.512 211 V N 1.120 120.844 119.914 -0.317 0.000 2.380 211 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 211 V C 1.836 177.942 176.094 0.019 0.000 1.063 211 V CA 1.877 64.083 62.300 -0.157 0.000 1.055 211 V CB -0.715 31.001 31.823 -0.178 0.000 0.657 211 V HN 0.722 nan 8.190 nan 0.000 0.455 212 E N 0.501 120.697 120.200 -0.007 0.000 2.110 212 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 212 E C 2.330 178.943 176.600 0.021 0.000 0.988 212 E CA 1.386 57.804 56.400 0.030 0.000 0.804 212 E CB -0.099 29.596 29.700 -0.008 0.000 0.745 212 E HN 0.518 nan 8.360 nan 0.000 0.458 213 R N -0.674 119.832 120.500 0.011 0.000 2.161 213 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 213 R C 1.654 177.951 176.300 -0.004 0.000 1.055 213 R CA 0.871 56.981 56.100 0.018 0.000 0.996 213 R CB -0.398 29.921 30.300 0.032 0.000 0.901 213 R HN 0.183 nan 8.270 nan 0.000 0.456 214 F N -1.281 118.474 119.950 -0.324 0.000 2.128 214 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 214 F C 0.955 176.289 175.800 -0.776 0.000 1.100 214 F CA 1.323 58.941 58.000 -0.637 0.000 1.260 214 F CB -0.089 38.326 39.000 -0.975 0.000 1.009 214 F HN 0.022 nan 8.300 nan 0.000 0.476 215 Y N -0.825 119.565 120.300 0.150 0.000 2.588 215 Y HA 0.492 5.042 4.550 -0.000 0.000 0.247 215 Y C 1.002 176.925 175.900 0.039 0.000 1.157 215 Y CA -0.117 58.023 58.100 0.067 0.000 1.215 215 Y CB 0.190 38.680 38.460 0.049 0.000 1.245 215 Y HN 0.045 nan 8.280 nan 0.000 0.534 216 G N 0.369 109.239 108.800 0.116 0.000 2.758 216 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 216 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 216 G C -0.133 174.821 174.900 0.090 0.000 1.389 216 G CA -0.630 44.519 45.100 0.082 0.000 0.845 216 G HN 0.091 nan 8.290 nan 0.000 0.572 217 L N 1.093 122.353 121.223 0.062 0.000 2.362 217 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 217 L C 3.097 180.006 176.870 0.065 0.000 1.134 217 L CA 2.405 57.282 54.840 0.060 0.000 0.807 217 L CB -0.400 41.684 42.059 0.042 0.000 0.927 217 L HN 0.790 nan 8.230 nan 0.000 0.447 218 Q N 0.619 120.457 119.800 0.063 0.000 2.437 218 Q HA -0.138 4.201 4.340 -0.000 0.000 0.210 218 Q C 1.328 177.366 176.000 0.064 0.000 0.972 218 Q CA 1.257 57.094 55.803 0.056 0.000 0.903 218 Q CB -0.515 28.250 28.738 0.046 0.000 0.967 218 Q HN 0.651 nan 8.270 nan 0.000 0.486 219 I N -1.245 119.378 120.570 0.089 0.000 3.877 219 I HA 0.319 4.489 4.170 -0.000 0.000 0.332 219 I C -0.103 176.102 176.117 0.147 0.000 1.525 219 I CA -0.515 60.844 61.300 0.098 0.000 1.146 219 I CB 0.596 38.645 38.000 0.083 0.000 1.137 219 I HN 0.002 nan 8.210 nan 0.000 0.424 220 T N -1.789 112.840 114.554 0.125 0.000 2.901 220 T HA 0.765 5.115 4.350 -0.000 0.000 0.293 220 T C -0.730 174.008 174.700 0.063 0.000 1.084 220 T CA -0.793 61.382 62.100 0.124 0.000 1.008 220 T CB 2.698 71.642 68.868 0.126 0.000 1.170 220 T HN 0.276 nan 8.240 nan 0.000 0.509 221 K N 0.132 120.545 120.400 0.022 0.000 2.542 221 K HA 0.308 4.628 4.320 -0.000 0.000 0.259 221 K C 0.586 177.180 176.600 -0.010 0.000 0.932 221 K CA -0.685 55.611 56.287 0.014 0.000 0.820 221 K CB 2.137 34.648 32.500 0.018 0.000 1.345 221 K HN 0.487 nan 8.250 nan 0.000 0.432 222 Q N 2.131 121.938 119.800 0.012 0.000 2.079 222 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 222 Q C -0.042 175.973 176.000 0.026 0.000 0.974 222 Q CA 1.650 57.462 55.803 0.014 0.000 0.840 222 Q CB 0.192 28.947 28.738 0.028 0.000 0.898 222 Q HN 0.691 nan 8.270 nan 0.000 0.430 223 R N -2.559 117.973 120.500 0.053 0.000 2.734 223 R HA 0.620 4.959 4.340 -0.000 0.000 0.271 223 R C -1.242 175.122 176.300 0.107 0.000 1.021 223 R CA -0.637 55.521 56.100 0.096 0.000 0.893 223 R CB 1.244 31.647 30.300 0.171 0.000 1.244 223 R HN -0.160 nan 8.270 nan 0.000 0.464 224 T N -0.407 114.212 114.554 0.109 0.000 2.900 224 T HA 0.212 4.562 4.350 -0.000 0.000 0.303 224 T C -1.523 173.143 174.700 -0.058 0.000 1.142 224 T CA -0.699 61.430 62.100 0.050 0.000 1.007 224 T CB 1.741 70.588 68.868 -0.035 0.000 1.156 224 T HN 0.652 nan 8.240 nan 0.000 0.490 225 E N 4.282 124.341 120.200 -0.235 0.000 2.129 225 E HA 0.314 4.664 4.350 -0.000 0.000 0.283 225 E C -0.287 176.072 176.600 -0.403 0.000 1.080 225 E CA -0.422 55.547 56.400 -0.717 0.000 0.867 225 E CB 0.291 29.597 29.700 -0.658 0.000 1.056 225 E HN 0.536 nan 8.360 nan 0.000 0.404 226 I N 4.761 125.102 120.570 -0.382 0.000 2.496 226 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 226 I C 1.051 177.033 176.117 -0.225 0.000 1.080 226 I CA 0.374 61.528 61.300 -0.244 0.000 1.404 226 I CB 0.853 38.743 38.000 -0.184 0.000 1.403 226 I HN 0.713 nan 8.210 nan 0.000 0.539 227 Q N 5.137 124.800 119.800 -0.229 0.000 2.215 227 Q HA 0.375 4.715 4.340 -0.000 0.000 0.257 227 Q C -0.213 175.560 176.000 -0.378 0.000 0.792 227 Q CA -0.033 55.627 55.803 -0.238 0.000 0.958 227 Q CB 1.770 30.383 28.738 -0.210 0.000 1.158 227 Q HN 0.615 nan 8.270 nan 0.000 0.490 228 L N 0.791 121.775 121.223 -0.399 0.000 2.354 228 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 228 L C -1.639 175.152 176.870 -0.132 0.000 1.008 228 L CA -0.787 53.845 54.840 -0.348 0.000 0.819 228 L CB 2.536 44.262 42.059 -0.555 0.000 1.339 228 L HN 0.010 nan 8.230 nan 0.000 0.420 229 M N 4.712 124.312 119.600 0.000 0.000 2.213 229 M HA 0.410 4.890 4.480 -0.000 0.000 0.286 229 M C -2.058 174.234 176.300 -0.013 0.000 1.008 229 M CA -0.574 54.763 55.300 0.060 0.000 0.937 229 M CB 1.926 34.666 32.600 0.233 0.000 1.600 229 M HN 0.413 nan 8.290 nan 0.000 0.450 230 V N 6.288 126.162 119.914 -0.067 0.000 2.417 230 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 230 V C -1.109 174.915 176.094 -0.117 0.000 1.024 230 V CA -0.447 61.768 62.300 -0.141 0.000 0.861 230 V CB 1.746 33.498 31.823 -0.118 0.000 0.985 230 V HN 0.915 nan 8.190 nan 0.000 0.436 231 N N 6.186 124.755 118.700 -0.218 0.000 2.457 231 N HA 0.342 5.082 4.740 -0.000 0.000 0.250 231 N C -1.110 174.392 175.510 -0.015 0.000 0.982 231 N CA -0.431 52.589 53.050 -0.049 0.000 0.941 231 N CB 1.391 39.903 38.487 0.041 0.000 1.120 231 N HN 0.588 nan 8.380 nan 0.000 0.505 232 L N 3.820 125.052 121.223 0.016 0.000 2.305 232 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 232 L C 0.145 177.046 176.870 0.053 0.000 1.085 232 L CA -0.112 54.744 54.840 0.026 0.000 0.813 232 L CB 0.967 43.034 42.059 0.012 0.000 1.157 232 L HN 0.332 nan 8.230 nan 0.000 0.436 233 L N 2.427 123.695 121.223 0.074 0.000 2.322 233 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 233 L C 0.450 177.363 176.870 0.072 0.000 1.014 233 L CA -0.612 54.282 54.840 0.090 0.000 0.815 233 L CB 1.780 43.927 42.059 0.148 0.000 1.247 233 L HN 0.748 nan 8.230 nan 0.000 0.421 234 S N 1.860 117.594 115.700 0.056 0.000 2.624 234 S HA 0.229 4.699 4.470 -0.000 0.000 0.263 234 S C 1.064 175.694 174.600 0.050 0.000 1.287 234 S CA -0.706 57.518 58.200 0.041 0.000 0.990 234 S CB 0.958 64.176 63.200 0.031 0.000 0.950 234 S HN 0.477 nan 8.310 nan 0.000 0.561 235 L N 1.061 122.306 121.223 0.037 0.000 2.189 235 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 235 L C 1.954 178.851 176.870 0.044 0.000 1.097 235 L CA 2.266 57.130 54.840 0.040 0.000 0.764 235 L CB -1.869 40.205 42.059 0.026 0.000 0.900 235 L HN 0.982 nan 8.230 nan 0.000 0.436 241 V N 0.182 120.088 119.914 -0.013 0.000 3.177 241 V HA 1.006 5.126 4.120 -0.000 0.000 0.319 241 V C -0.257 175.785 176.094 -0.085 0.000 1.125 241 V CA -0.905 61.328 62.300 -0.110 0.000 1.029 241 V CB 2.052 33.698 31.823 -0.295 0.000 1.119 241 V HN 0.783 nan 8.190 nan 0.000 0.452 242 T N 1.735 116.181 114.554 -0.179 0.000 2.841 242 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 242 T C -0.948 173.639 174.700 -0.188 0.000 0.991 242 T CA 0.109 62.169 62.100 -0.067 0.000 0.966 242 T CB 0.850 69.700 68.868 -0.030 0.000 0.962 242 T HN 0.461 nan 8.240 nan 0.000 0.438 243 F N 1.586 121.539 119.950 0.005 0.000 2.399 243 F HA 0.408 4.935 4.527 -0.000 0.000 0.328 243 F C 1.218 177.019 175.800 0.000 0.000 1.084 243 F CA -1.154 56.849 58.000 0.004 0.000 1.053 243 F CB 0.759 39.761 39.000 0.003 0.000 1.209 243 F HN 0.508 nan 8.300 nan 0.000 0.502 244 E N 0.582 120.882 120.200 0.167 0.000 2.438 244 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 244 E C 0.477 177.127 176.600 0.083 0.000 1.103 244 E CA 0.030 56.484 56.400 0.091 0.000 0.959 244 E CB 0.604 30.345 29.700 0.068 0.000 0.958 244 E HN 0.406 nan 8.360 nan 0.000 0.447 245 R N 0.640 121.165 120.500 0.041 0.000 2.279 245 R HA 0.225 4.565 4.340 -0.000 0.000 0.195 245 R C 1.322 177.607 176.300 -0.024 0.000 0.905 245 R CA 0.566 56.672 56.100 0.010 0.000 1.044 245 R CB 0.330 30.636 30.300 0.009 0.000 1.056 245 R HN 0.514 nan 8.270 nan 0.000 0.535 246 L N -2.468 118.753 121.223 -0.003 0.000 2.453 246 L HA 0.355 4.695 4.340 -0.000 0.000 0.190 246 L C 0.756 177.626 176.870 -0.000 0.000 1.093 246 L CA 0.523 55.355 54.840 -0.012 0.000 0.834 246 L CB 0.020 42.093 42.059 0.022 0.000 1.090 246 L HN 0.351 nan 8.230 nan 0.000 0.489 247 G N 0.800 109.609 108.800 0.016 0.000 2.248 247 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 247 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 247 G C 0.772 175.679 174.900 0.012 0.000 1.082 247 G CA 0.608 45.721 45.100 0.021 0.000 0.863 247 G HN 0.397 nan 8.290 nan 0.000 0.495 248 T N -2.526 112.031 114.554 0.005 0.000 3.009 248 T HA 0.088 4.437 4.350 -0.000 0.000 0.258 248 T C 2.056 176.750 174.700 -0.011 0.000 1.063 248 T CA 1.469 63.566 62.100 -0.005 0.000 1.139 248 T CB -0.109 68.758 68.868 -0.002 0.000 0.890 248 T HN 0.811 nan 8.240 nan 0.000 0.471 249 E N 1.895 122.089 120.200 -0.010 0.000 2.054 249 E HA -0.226 4.124 4.350 -0.000 0.000 0.225 249 E C 0.730 177.315 176.600 -0.025 0.000 1.048 249 E CA 1.307 57.698 56.400 -0.016 0.000 0.899 249 E CB -0.963 28.728 29.700 -0.015 0.000 0.801 249 E HN 0.422 nan 8.360 nan 0.000 0.495 250 L N 1.155 122.348 121.223 -0.050 0.000 3.315 250 L HA -0.157 4.183 4.340 -0.000 0.000 0.667 250 L C -0.162 176.680 176.870 -0.047 0.000 1.285 250 L CA 0.620 55.414 54.840 -0.077 0.000 1.127 250 L CB -1.026 41.025 42.059 -0.014 0.000 1.759 250 L HN 0.433 nan 8.230 nan 0.000 0.886 251 K N 1.488 121.855 120.400 -0.054 0.000 2.230 251 K HA 0.407 4.727 4.320 -0.000 0.000 0.253 251 K C -0.109 176.518 176.600 0.045 0.000 1.008 251 K CA -0.368 55.922 56.287 0.006 0.000 0.910 251 K CB 1.062 33.586 32.500 0.040 0.000 0.994 251 K HN 0.527 nan 8.250 nan 0.000 0.495 252 K N 0.166 120.593 120.400 0.045 0.000 2.346 252 K HA 0.297 4.617 4.320 -0.000 0.000 0.238 252 K C -0.652 175.951 176.600 0.004 0.000 1.039 252 K CA -1.007 55.315 56.287 0.057 0.000 0.861 252 K CB 1.432 33.958 32.500 0.043 0.000 1.278 252 K HN 0.434 nan 8.250 nan 0.000 0.460 253 Q N 1.705 121.502 119.800 -0.006 0.000 2.331 253 Q HA 0.157 4.497 4.340 -0.000 0.000 0.249 253 Q C -1.713 174.260 176.000 -0.045 0.000 0.913 253 Q CA -0.406 55.344 55.803 -0.089 0.000 0.874 253 Q CB 2.101 30.725 28.738 -0.189 0.000 1.384 253 Q HN 0.595 nan 8.270 nan 0.000 0.427 254 R N 2.853 123.323 120.500 -0.050 0.000 2.389 254 R HA 0.472 4.812 4.340 -0.000 0.000 0.295 254 R C -1.030 175.252 176.300 -0.030 0.000 1.075 254 R CA -0.221 55.862 56.100 -0.029 0.000 1.005 254 R CB 0.467 30.753 30.300 -0.024 0.000 0.987 254 R HN 0.399 nan 8.270 nan 0.000 0.452 255 L N 6.113 127.325 121.223 -0.017 0.000 2.439 255 L HA 0.281 4.621 4.340 -0.000 0.000 0.270 255 L C -0.881 175.986 176.870 -0.005 0.000 0.972 255 L CA -0.641 54.191 54.840 -0.014 0.000 0.836 255 L CB 1.612 43.663 42.059 -0.013 0.000 1.255 255 L HN 0.781 nan 8.230 nan 0.000 0.404 256 L N 6.104 127.328 121.223 0.001 0.000 3.833 256 L HA -0.159 4.181 4.340 -0.000 0.000 0.447 256 L C 1.062 177.943 176.870 0.018 0.000 1.213 256 L CA 1.683 56.531 54.840 0.014 0.000 0.801 256 L CB -1.098 40.975 42.059 0.025 0.000 1.676 256 L HN 1.202 nan 8.230 nan 0.000 0.883 257 G N -2.158 106.649 108.800 0.011 0.000 2.267 257 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 257 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 257 G C 0.316 175.224 174.900 0.012 0.000 0.998 257 G CA 0.100 45.208 45.100 0.014 0.000 0.620 257 G HN 0.912 nan 8.290 nan 0.000 0.529 258 V N 1.985 121.904 119.914 0.007 0.000 2.427 258 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 258 V C -0.303 175.793 176.094 0.004 0.000 1.034 258 V CA -0.956 61.347 62.300 0.004 0.000 0.893 258 V CB 1.734 33.550 31.823 -0.010 0.000 0.982 258 V HN 0.242 nan 8.190 nan 0.000 0.452 259 D N 5.006 125.415 120.400 0.015 0.000 2.312 259 D HA 0.486 5.126 4.640 -0.000 0.000 0.252 259 D C -0.423 175.902 176.300 0.041 0.000 1.150 259 D CA 0.237 54.252 54.000 0.024 0.000 0.870 259 D CB 1.400 42.218 40.800 0.031 0.000 1.153 259 D HN 0.299 nan 8.370 nan 0.000 0.457 260 L N 1.325 122.574 121.223 0.043 0.000 2.386 260 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 260 L C 0.407 177.340 176.870 0.104 0.000 0.993 260 L CA -0.922 53.951 54.840 0.055 0.000 0.819 260 L CB 2.019 44.091 42.059 0.022 0.000 1.294 260 L HN 0.125 nan 8.230 nan 0.000 0.414 261 S N 1.552 117.330 115.700 0.130 0.000 2.560 261 S HA 0.288 4.758 4.470 -0.000 0.000 0.284 261 S C -0.669 174.047 174.600 0.194 0.000 1.327 261 S CA 0.000 58.306 58.200 0.176 0.000 1.055 261 S CB 0.327 63.724 63.200 0.328 0.000 0.868 261 S HN 0.314 nan 8.310 nan 0.000 0.506 262 F N 3.141 123.053 119.950 -0.062 0.000 2.467 262 F HA 0.561 5.088 4.527 -0.000 0.000 0.336 262 F C -1.300 174.396 175.800 -0.173 0.000 1.123 262 F CA -1.083 56.888 58.000 -0.049 0.000 0.964 262 F CB 0.803 39.775 39.000 -0.045 0.000 1.136 262 F HN 0.481 nan 8.300 nan 0.000 0.447 263 Y N 3.304 123.223 120.300 -0.635 0.000 2.409 263 Y HA 0.456 5.005 4.550 -0.000 0.000 0.343 263 Y C -0.547 174.964 175.900 -0.649 0.000 0.973 263 Y CA -0.870 56.960 58.100 -0.449 0.000 1.064 263 Y CB 1.918 40.244 38.460 -0.223 0.000 1.207 263 Y HN 0.459 nan 8.280 nan 0.000 0.452 264 E N 5.189 125.274 120.200 -0.190 0.000 2.182 264 E HA 0.462 4.812 4.350 -0.000 0.000 0.258 264 E C -1.120 175.572 176.600 0.153 0.000 0.879 264 E CA -0.574 55.781 56.400 -0.076 0.000 0.754 264 E CB 1.776 31.486 29.700 0.017 0.000 1.162 264 E HN 0.582 nan 8.360 nan 0.000 0.419 265 I N -0.023 120.603 120.570 0.093 0.000 2.530 265 I HA 0.656 4.826 4.170 -0.000 0.000 0.297 265 I C -2.673 173.482 176.117 0.063 0.000 1.011 265 I CA -2.883 58.457 61.300 0.068 0.000 1.107 265 I CB 2.108 40.099 38.000 -0.016 0.000 1.285 265 I HN 0.177 nan 8.210 nan 0.000 0.436 266 P HA 0.398 nan 4.420 nan 0.000 0.288 266 P C -0.724 176.549 177.300 -0.046 0.000 1.267 266 P CA -0.285 62.804 63.100 -0.017 0.000 0.815 266 P CB 1.804 33.389 31.700 -0.192 0.000 0.989 267 I N 1.751 122.318 120.570 -0.006 0.000 2.337 267 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 267 I C 0.922 177.025 176.117 -0.024 0.000 1.046 267 I CA 0.145 61.435 61.300 -0.017 0.000 1.324 267 I CB 0.720 38.719 38.000 -0.001 0.000 1.409 267 I HN 0.303 nan 8.210 nan 0.000 0.494 268 S N 8.491 124.167 115.700 -0.040 0.000 2.513 268 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 268 S C -2.449 172.133 174.600 -0.030 0.000 1.087 268 S CA -1.442 56.734 58.200 -0.040 0.000 1.012 268 S CB 1.585 64.746 63.200 -0.065 0.000 1.044 268 S HN 0.385 nan 8.310 nan 0.000 0.485 269 P HA 0.328 nan 4.420 nan 0.000 0.275 269 P C 0.785 178.074 177.300 -0.019 0.000 1.228 269 P CA 0.447 63.537 63.100 -0.017 0.000 0.786 269 P CB 0.659 32.352 31.700 -0.011 0.000 0.927 270 G N 0.968 109.758 108.800 -0.017 0.000 2.179 270 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 270 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 270 G C 0.290 175.178 174.900 -0.020 0.000 0.977 270 G CA 0.325 45.415 45.100 -0.016 0.000 0.641 270 G HN 0.904 nan 8.290 nan 0.000 0.533 271 R N 0.347 120.832 120.500 -0.024 0.000 2.854 271 R HA 0.612 4.952 4.340 -0.000 0.000 0.271 271 R C -0.884 175.400 176.300 -0.026 0.000 0.994 271 R CA -0.877 55.207 56.100 -0.027 0.000 0.945 271 R CB 0.918 31.196 30.300 -0.037 0.000 1.194 271 R HN 0.144 nan 8.270 nan 0.000 0.476 272 K N 1.724 122.109 120.400 -0.025 0.000 2.253 272 K HA 0.207 4.527 4.320 -0.000 0.000 0.277 272 K C 0.622 177.204 176.600 -0.030 0.000 1.053 272 K CA -0.342 55.930 56.287 -0.025 0.000 0.892 272 K CB 1.645 34.134 32.500 -0.020 0.000 1.102 272 K HN 0.591 nan 8.250 nan 0.000 0.469 273 T N 0.067 114.601 114.554 -0.033 0.000 2.788 273 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 273 T C 2.081 176.756 174.700 -0.041 0.000 1.044 273 T CA 1.908 63.985 62.100 -0.038 0.000 1.139 273 T CB -0.147 68.700 68.868 -0.035 0.000 0.867 273 T HN 0.702 nan 8.240 nan 0.000 0.454 274 S N 2.281 117.960 115.700 -0.035 0.000 2.383 274 S HA -0.202 4.267 4.470 -0.000 0.000 0.229 274 S C 1.867 176.451 174.600 -0.028 0.000 1.030 274 S CA 1.254 59.433 58.200 -0.034 0.000 1.002 274 S CB -0.501 62.684 63.200 -0.024 0.000 0.829 274 S HN 0.623 nan 8.310 nan 0.000 0.467 275 E N 0.623 120.815 120.200 -0.013 0.000 2.208 275 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 275 E C 1.857 178.451 176.600 -0.010 0.000 0.988 275 E CA 0.775 57.178 56.400 0.007 0.000 0.828 275 E CB -0.159 29.549 29.700 0.013 0.000 0.763 275 E HN 0.492 nan 8.360 nan 0.000 0.478 276 I N 0.962 121.510 120.570 -0.036 0.000 2.286 276 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 276 I C 2.339 178.410 176.117 -0.077 0.000 1.104 276 I CA 1.165 62.434 61.300 -0.052 0.000 1.397 276 I CB -1.015 36.946 38.000 -0.064 0.000 1.072 276 I HN 0.140 nan 8.210 nan 0.000 0.417 277 I N 1.019 121.534 120.570 -0.092 0.000 2.163 277 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 277 I C 2.551 178.574 176.117 -0.157 0.000 1.085 277 I CA 1.455 62.669 61.300 -0.143 0.000 1.347 277 I CB -0.357 37.559 38.000 -0.140 0.000 1.044 277 I HN 0.292 nan 8.210 nan 0.000 0.408 278 E N 0.067 120.204 120.200 -0.104 0.000 2.085 278 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 278 E C 2.282 178.954 176.600 0.119 0.000 0.994 278 E CA 1.595 57.984 56.400 -0.019 0.000 0.801 278 E CB -0.174 29.598 29.700 0.119 0.000 0.743 278 E HN 0.321 nan 8.360 nan 0.000 0.453 279 S N 0.084 115.808 115.700 0.040 0.000 2.382 279 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 279 S C 2.043 176.613 174.600 -0.050 0.000 1.027 279 S CA 1.103 59.316 58.200 0.023 0.000 0.991 279 S CB -0.119 63.081 63.200 0.001 0.000 0.823 279 S HN 0.363 nan 8.310 nan 0.000 0.469 280 A N 0.694 123.400 122.820 -0.190 0.000 1.902 280 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 280 A C 2.285 179.607 177.584 -0.436 0.000 1.181 280 A CA 1.757 53.477 52.037 -0.529 0.000 0.623 280 A CB -0.966 17.540 19.000 -0.823 0.000 0.818 280 A HN 0.440 nan 8.150 nan 0.000 0.443 281 V N 0.320 120.111 119.914 -0.204 0.000 2.407 281 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 281 V C 2.390 178.592 176.094 0.180 0.000 1.055 281 V CA 2.014 64.318 62.300 0.007 0.000 1.049 281 V CB -0.737 31.121 31.823 0.058 0.000 0.662 281 V HN 0.574 nan 8.190 nan 0.000 0.455 282 I N 0.443 121.099 120.570 0.144 0.000 2.315 282 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 282 I C 2.341 178.519 176.117 0.102 0.000 1.117 282 I CA 1.985 63.337 61.300 0.088 0.000 1.404 282 I CB -0.434 37.581 38.000 0.024 0.000 1.071 282 I HN 0.386 nan 8.210 nan 0.000 0.419 283 D N 1.011 121.477 120.400 0.110 0.000 2.097 283 D HA -0.276 4.364 4.640 -0.000 0.000 0.195 283 D C 2.094 178.540 176.300 0.244 0.000 0.989 283 D CA 1.304 55.408 54.000 0.173 0.000 0.827 283 D CB -0.150 40.770 40.800 0.200 0.000 0.966 283 D HN 0.259 nan 8.370 nan 0.000 0.456 284 F N 1.357 121.396 119.950 0.147 0.000 2.095 284 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 284 F C 1.964 177.863 175.800 0.165 0.000 1.104 284 F CA 1.643 59.772 58.000 0.214 0.000 1.232 284 F CB -0.168 38.929 39.000 0.162 0.000 0.987 284 F HN -0.116 nan 8.300 nan 0.000 0.475 285 K N 0.232 120.629 120.400 -0.005 0.000 2.097 285 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 285 K C 2.169 178.742 176.600 -0.046 0.000 1.050 285 K CA 1.507 57.722 56.287 -0.121 0.000 0.938 285 K CB -0.345 32.168 32.500 0.022 0.000 0.718 285 K HN 0.364 nan 8.250 nan 0.000 0.442 286 L N 1.229 122.475 121.223 0.038 0.000 2.005 286 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 286 L C 2.346 179.281 176.870 0.108 0.000 1.072 286 L CA 1.473 56.374 54.840 0.103 0.000 0.744 286 L CB -0.328 41.854 42.059 0.205 0.000 0.895 286 L HN 0.116 nan 8.230 nan 0.000 0.433 287 K N -1.117 119.326 120.400 0.071 0.000 2.032 287 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 287 K C 2.225 178.807 176.600 -0.031 0.000 1.048 287 K CA 1.361 57.659 56.287 0.017 0.000 0.927 287 K CB -0.365 32.145 32.500 0.017 0.000 0.712 287 K HN 0.307 nan 8.250 nan 0.000 0.441 288 H N 0.636 119.574 119.070 -0.219 0.000 2.457 288 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 288 H C 1.791 177.037 175.328 -0.136 0.000 1.092 288 H CA 1.846 57.738 56.048 -0.260 0.000 1.309 288 H CB 0.201 29.654 29.762 -0.514 0.000 1.382 288 H HN 0.231 nan 8.280 nan 0.000 0.535 289 S N -1.444 114.297 115.700 0.067 0.000 2.558 289 S HA 0.170 4.640 4.470 -0.000 0.000 0.217 289 S C 1.535 176.159 174.600 0.039 0.000 0.975 289 S CA 0.659 58.896 58.200 0.062 0.000 0.912 289 S CB 0.394 63.625 63.200 0.052 0.000 0.776 289 S HN 0.638 nan 8.310 nan 0.000 0.526 290 G N -0.134 108.683 108.800 0.029 0.000 2.148 290 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.157 290 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.157 290 G C -0.441 174.512 174.900 0.087 0.000 1.012 290 G CA -0.074 45.044 45.100 0.029 0.000 0.677 290 G HN 0.631 nan 8.290 nan 0.000 0.506 291 Y N 1.603 121.895 120.300 -0.013 0.000 2.338 291 Y HA 0.684 5.234 4.550 -0.000 0.000 0.328 291 Y C -0.601 175.306 175.900 0.011 0.000 0.965 291 Y CA -1.671 56.428 58.100 -0.000 0.000 1.208 291 Y CB 1.259 39.720 38.460 0.001 0.000 1.132 291 Y HN 0.073 nan 8.280 nan 0.000 0.469 292 N N 4.034 122.329 118.700 -0.675 0.000 2.476 292 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 292 N C 0.082 175.200 175.510 -0.654 0.000 0.970 292 N CA 0.095 52.860 53.050 -0.476 0.000 0.938 292 N CB 1.765 40.116 38.487 -0.228 0.000 1.144 292 N HN 0.807 nan 8.380 nan 0.000 0.500 293 S N 2.639 118.075 115.700 -0.439 0.000 2.353 293 S HA -0.186 4.283 4.470 -0.000 0.000 0.222 293 S C 1.965 176.537 174.600 -0.047 0.000 1.035 293 S CA 1.670 59.763 58.200 -0.178 0.000 1.025 293 S CB -0.198 63.038 63.200 0.061 0.000 0.902 293 S HN 0.765 nan 8.310 nan 0.000 0.440 294 A N 1.617 124.421 122.820 -0.027 0.000 1.873 294 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 294 A C 2.175 179.807 177.584 0.080 0.000 1.193 294 A CA 1.494 53.559 52.037 0.047 0.000 0.629 294 A CB -0.956 18.055 19.000 0.020 0.000 0.826 294 A HN 0.453 nan 8.150 nan 0.000 0.447 295 L N -0.626 120.586 121.223 -0.019 0.000 2.079 295 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 295 L C 2.399 179.255 176.870 -0.024 0.000 1.081 295 L CA 1.659 56.482 54.840 -0.028 0.000 0.752 295 L CB -0.530 41.483 42.059 -0.076 0.000 0.896 295 L HN 0.430 nan 8.230 nan 0.000 0.433 296 D N -0.220 120.147 120.400 -0.055 0.000 2.183 296 D HA -0.226 4.414 4.640 -0.000 0.000 0.203 296 D C 1.996 178.336 176.300 0.067 0.000 0.969 296 D CA 0.852 54.851 54.000 -0.001 0.000 0.842 296 D CB 0.034 40.844 40.800 0.017 0.000 0.957 296 D HN 0.241 nan 8.370 nan 0.000 0.484 297 F N 0.833 120.772 119.950 -0.019 0.000 2.134 297 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 297 F C 2.065 177.864 175.800 -0.002 0.000 1.097 297 F CA 1.185 59.187 58.000 0.003 0.000 1.264 297 F CB -0.261 38.742 39.000 0.004 0.000 1.001 297 F HN -0.067 nan 8.300 nan 0.000 0.479 298 I N 0.253 120.793 120.570 -0.049 0.000 2.252 298 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 298 I C 2.503 178.530 176.117 -0.150 0.000 1.102 298 I CA 1.637 62.858 61.300 -0.130 0.000 1.385 298 I CB -0.648 37.362 38.000 0.016 0.000 1.064 298 I HN 0.221 nan 8.210 nan 0.000 0.414 299 E N 1.269 121.415 120.200 -0.089 0.000 2.085 299 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 299 E C 1.908 178.448 176.600 -0.099 0.000 0.994 299 E CA 1.874 58.231 56.400 -0.072 0.000 0.801 299 E CB -0.095 29.582 29.700 -0.039 0.000 0.743 299 E HN 0.433 nan 8.360 nan 0.000 0.453 300 N N 0.491 119.112 118.700 -0.131 0.000 2.120 300 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 300 N C 1.907 177.299 175.510 -0.198 0.000 1.024 300 N CA 1.822 54.788 53.050 -0.139 0.000 0.852 300 N CB -0.216 38.192 38.487 -0.132 0.000 1.003 300 N HN 0.176 nan 8.380 nan 0.000 0.424 301 Q N -0.265 119.335 119.800 -0.333 0.000 2.224 301 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 301 Q C 1.600 177.496 176.000 -0.172 0.000 0.970 301 Q CA 1.144 56.756 55.803 -0.319 0.000 0.865 301 Q CB 0.074 28.521 28.738 -0.484 0.000 0.922 301 Q HN 0.410 nan 8.270 nan 0.000 0.445 302 K N -0.436 119.881 120.400 -0.139 0.000 2.076 302 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 302 K C 2.059 178.620 176.600 -0.066 0.000 1.051 302 K CA 0.851 57.087 56.287 -0.085 0.000 0.949 302 K CB -0.056 32.404 32.500 -0.066 0.000 0.726 302 K HN 0.178 nan 8.250 nan 0.000 0.443 303 A N 1.705 124.485 122.820 -0.067 0.000 1.877 303 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 303 A C 2.107 179.664 177.584 -0.045 0.000 1.186 303 A CA 1.340 53.347 52.037 -0.048 0.000 0.620 303 A CB -0.661 18.313 19.000 -0.044 0.000 0.822 303 A HN 0.174 nan 8.150 nan 0.000 0.443 304 I N -0.311 120.225 120.570 -0.057 0.000 2.208 304 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 304 I C 2.296 178.390 176.117 -0.039 0.000 1.097 304 I CA 1.247 62.519 61.300 -0.047 0.000 1.363 304 I CB -0.333 37.632 38.000 -0.059 0.000 1.051 304 I HN 0.306 nan 8.210 nan 0.000 0.413 305 L N 0.364 121.560 121.223 -0.044 0.000 2.141 305 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 305 L C 2.100 178.954 176.870 -0.026 0.000 1.094 305 L CA 0.963 55.783 54.840 -0.033 0.000 0.763 305 L CB -0.484 41.553 42.059 -0.036 0.000 0.908 305 L HN 0.156 nan 8.230 nan 0.000 0.437 306 K N 0.964 121.347 120.400 -0.028 0.000 2.743 306 K HA 0.020 4.340 4.320 -0.000 0.000 0.219 306 K C 0.029 176.619 176.600 -0.018 0.000 1.003 306 K CA 0.106 56.380 56.287 -0.022 0.000 1.156 306 K CB 0.050 32.537 32.500 -0.023 0.000 0.932 306 K HN 0.273 nan 8.250 nan 0.000 0.490 307 R N 0.000 120.489 120.500 -0.018 0.000 2.786 307 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 307 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 307 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535