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 2f9p_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.011 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 4.178 124.097 119.914 0.008 0.000 2.394 17 V HA 0.692 4.812 4.120 0.000 0.000 0.282 17 V C 1.149 177.245 176.094 0.003 0.000 1.031 17 V CA 0.401 62.707 62.300 0.011 0.000 0.881 17 V CB 1.159 32.989 31.823 0.011 0.000 0.982 17 V HN 1.146 nan 8.190 nan 0.000 0.451 18 G N 3.429 112.234 108.800 0.008 0.000 2.153 18 G HA2 -0.143 3.817 3.960 0.000 0.000 0.252 18 G HA3 -0.143 3.817 3.960 0.000 0.000 0.252 18 G C 0.456 175.362 174.900 0.011 0.000 0.994 18 G CA 0.328 45.432 45.100 0.007 0.000 0.698 18 G HN 1.304 nan 8.290 nan 0.000 0.521 19 G N -0.941 107.868 108.800 0.015 0.000 2.940 19 G HA2 0.842 4.802 3.960 0.000 0.000 0.164 19 G HA3 0.842 4.802 3.960 0.000 0.000 0.164 19 G C -0.126 174.798 174.900 0.041 0.000 1.326 19 G CA 0.364 45.483 45.100 0.032 0.000 1.020 19 G HN 1.294 nan 8.290 nan 0.000 0.586 20 Q N -1.532 118.300 119.800 0.052 0.000 2.626 20 Q HA 0.530 4.870 4.340 0.000 0.000 0.300 20 Q C -0.982 175.035 176.000 0.029 0.000 0.988 20 Q CA -0.851 54.979 55.803 0.045 0.000 0.761 20 Q CB 1.720 30.495 28.738 0.061 0.000 1.494 20 Q HN 0.500 nan 8.270 nan 0.000 0.439 21 E N 0.273 120.484 120.200 0.018 0.000 2.392 21 E HA 0.365 4.715 4.350 0.000 0.000 0.264 21 E C -0.926 175.675 176.600 0.002 0.000 1.024 21 E CA 0.003 56.399 56.400 -0.007 0.000 0.903 21 E CB 0.756 30.457 29.700 0.002 0.000 0.963 21 E HN 0.589 nan 8.360 nan 0.000 0.432 22 A N 5.327 128.135 122.820 -0.021 0.000 2.327 22 A HA 0.431 4.751 4.320 0.000 0.000 0.283 22 A C -2.332 175.216 177.584 -0.061 0.000 1.127 22 A CA -1.498 50.553 52.037 0.024 0.000 0.810 22 A CB 0.466 19.539 19.000 0.121 0.000 1.066 22 A HN 0.538 nan 8.150 nan 0.000 0.492 23 P HA 0.171 nan 4.420 nan 0.000 0.272 23 P C 0.567 177.756 177.300 -0.186 0.000 1.223 23 P CA -0.278 62.737 63.100 -0.141 0.000 0.784 23 P CB 0.539 32.131 31.700 -0.181 0.000 0.923 24 R N 1.004 121.423 120.500 -0.136 0.000 2.105 24 R HA -0.116 4.224 4.340 0.000 0.000 0.239 24 R C 1.754 177.933 176.300 -0.202 0.000 1.135 24 R CA 2.019 58.038 56.100 -0.134 0.000 0.967 24 R CB -0.743 29.514 30.300 -0.072 0.000 0.861 24 R HN 0.576 nan 8.270 nan 0.000 0.442 25 S N 0.122 115.684 115.700 -0.230 0.000 2.607 25 S HA 0.085 4.555 4.470 0.000 0.000 0.224 25 S C 0.447 174.768 174.600 -0.464 0.000 0.969 25 S CA 0.195 58.231 58.200 -0.274 0.000 0.927 25 S CB 0.158 63.235 63.200 -0.205 0.000 0.772 25 S HN -0.019 nan 8.310 nan 0.000 0.533 26 K N 0.797 120.808 120.400 -0.648 0.000 2.156 26 K HA 0.278 4.598 4.320 0.000 0.000 0.250 26 K C -0.681 175.158 176.600 -1.269 0.000 0.955 26 K CA -0.825 54.731 56.287 -1.218 0.000 0.855 26 K CB 0.710 32.213 32.500 -1.662 0.000 1.101 26 K HN 0.509 nan 8.250 nan 0.000 0.434 27 W N 1.161 121.844 121.300 -1.029 0.000 5.820 27 W HA -0.120 4.540 4.660 0.000 0.000 0.415 27 W C -1.512 174.204 176.519 -1.339 0.000 1.627 27 W CA -0.483 55.952 57.345 -1.517 0.000 0.991 27 W CB -1.724 27.202 29.460 -0.891 0.000 2.842 27 W HN 0.514 nan 8.180 nan 0.000 1.416 28 P HA -0.155 nan 4.420 nan 0.000 0.234 28 P C 1.043 178.100 177.300 -0.404 0.000 1.167 28 P CA 2.060 64.754 63.100 -0.677 0.000 0.763 28 P CB -0.179 31.079 31.700 -0.736 0.000 0.835 29 W N -0.691 120.540 121.300 -0.114 0.000 3.211 29 W HA 0.420 5.080 4.660 0.000 0.000 0.292 29 W C 0.596 177.126 176.519 0.018 0.000 1.268 29 W CA -0.662 56.661 57.345 -0.036 0.000 1.702 29 W CB -1.405 28.048 29.460 -0.012 0.000 1.092 29 W HN -0.172 nan 8.180 nan 0.000 0.643 30 Q N 3.041 122.868 119.800 0.044 0.000 2.311 30 Q HA 0.321 4.661 4.340 0.000 0.000 0.272 30 Q C -0.201 175.916 176.000 0.194 0.000 1.012 30 Q CA -0.035 55.846 55.803 0.131 0.000 0.891 30 Q CB 1.190 29.886 28.738 -0.070 0.000 1.201 30 Q HN 0.264 nan 8.270 nan 0.000 0.391 31 V N 0.827 120.886 119.914 0.243 0.000 3.001 31 V HA 0.862 4.982 4.120 0.000 0.000 0.314 31 V C -0.881 175.390 176.094 0.295 0.000 1.099 31 V CA -0.577 61.856 62.300 0.222 0.000 0.989 31 V CB 2.148 34.044 31.823 0.121 0.000 1.040 31 V HN 0.750 nan 8.190 nan 0.000 0.434 32 S N 2.858 118.640 115.700 0.136 0.000 2.482 32 S HA 0.758 5.228 4.470 0.000 0.000 0.303 32 S C -0.793 173.740 174.600 -0.112 0.000 1.091 32 S CA -0.761 57.459 58.200 0.033 0.000 1.057 32 S CB 0.841 63.833 63.200 -0.347 0.000 1.031 32 S HN 0.821 nan 8.310 nan 0.000 0.485 33 L N 4.825 125.852 121.223 -0.326 0.000 2.322 33 L HA 0.681 5.021 4.340 0.000 0.000 0.279 33 L C 0.131 176.791 176.870 -0.351 0.000 1.036 33 L CA -0.999 53.584 54.840 -0.429 0.000 0.807 33 L CB 1.113 42.686 42.059 -0.811 0.000 1.226 33 L HN 0.518 nan 8.230 nan 0.000 0.433 34 R N 2.193 122.759 120.500 0.111 0.000 2.599 34 R HA 0.615 4.955 4.340 0.000 0.000 0.295 34 R C -1.057 175.628 176.300 0.641 0.000 0.963 34 R CA -0.768 55.568 56.100 0.393 0.000 0.883 34 R CB 2.530 33.041 30.300 0.352 0.000 1.171 34 R HN 0.374 nan 8.270 nan 0.000 0.450 35 V N 2.521 122.727 119.914 0.486 0.000 2.581 35 V HA 0.430 4.550 4.120 0.000 0.000 0.303 35 V C 0.085 176.147 176.094 -0.053 0.000 1.041 35 V CA -1.093 61.293 62.300 0.143 0.000 0.907 35 V CB 1.838 33.487 31.823 -0.291 0.000 0.994 35 V HN 0.700 nan 8.190 nan 0.000 0.442 36 R N 5.668 126.002 120.500 -0.276 0.000 2.404 36 R HA 0.169 4.509 4.340 0.000 0.000 0.315 36 R C -0.268 175.720 176.300 -0.520 0.000 1.032 36 R CA -0.202 55.417 56.100 -0.802 0.000 0.992 36 R CB 0.060 29.911 30.300 -0.749 0.000 0.959 36 R HN 0.857 nan 8.270 nan 0.000 0.428 37 Y N 2.555 122.698 120.300 -0.262 0.000 2.936 37 Y HA -0.229 4.322 4.550 0.000 0.000 0.353 37 Y C -0.545 175.174 175.900 -0.302 0.000 1.268 37 Y CA -0.479 57.461 58.100 -0.268 0.000 1.434 37 Y CB -0.208 38.112 38.460 -0.233 0.000 1.304 37 Y HN 0.519 nan 8.280 nan 0.000 0.674 38 W N 2.772 124.056 121.300 -0.027 0.000 2.351 38 W HA 0.286 4.946 4.660 -0.000 0.000 0.421 38 W C 0.266 176.744 176.519 -0.069 0.000 1.000 38 W CA -0.446 56.870 57.345 -0.048 0.000 1.610 38 W CB 0.074 29.580 29.460 0.076 0.000 1.700 38 W HN 0.434 nan 8.180 nan 0.000 0.351 39 M N 3.216 122.658 119.600 -0.264 0.000 2.185 39 M HA 0.137 4.617 4.480 0.000 0.000 0.357 39 M C 0.317 176.748 176.300 0.218 0.000 1.260 39 M CA -0.500 54.670 55.300 -0.216 0.000 1.124 39 M CB 0.470 32.689 32.600 -0.635 0.000 1.600 39 M HN 0.373 nan 8.290 nan 0.000 0.467 40 H N 4.811 124.015 119.070 0.223 0.000 2.886 40 H HA 0.164 4.721 4.556 0.000 0.000 0.329 40 H C -0.352 175.069 175.328 0.154 0.000 1.044 40 H CA 0.817 56.903 56.048 0.064 0.000 1.456 40 H CB 0.390 30.073 29.762 -0.132 0.000 1.464 40 H HN 0.637 nan 8.280 nan 0.000 0.573 41 F N 0.617 120.262 119.950 -0.508 0.000 2.856 41 F HA 0.419 4.946 4.527 0.000 0.000 0.338 41 F C -0.491 175.085 175.800 -0.374 0.000 1.005 41 F CA -0.723 57.102 58.000 -0.291 0.000 1.155 41 F CB 0.021 38.940 39.000 -0.134 0.000 1.010 41 F HN 0.463 nan 8.300 nan 0.000 0.587 42 c N 0.657 118.465 118.600 -1.319 0.000 3.311 42 c HA 0.803 5.373 4.570 0.000 0.000 0.325 42 c C 0.605 174.382 174.090 -0.522 0.000 1.352 42 c CA -0.485 55.400 56.329 -0.740 0.000 1.308 42 c CB 1.210 43.337 42.510 -0.637 0.000 1.619 42 c HN 0.710 nan 8.230 nan 0.000 0.469 43 G N -0.157 108.582 108.800 -0.102 0.000 2.552 43 G HA2 0.820 4.780 3.960 0.000 0.000 0.318 43 G HA3 0.820 4.780 3.960 0.000 0.000 0.318 43 G C -0.311 174.592 174.900 0.004 0.000 1.240 43 G CA 0.200 45.362 45.100 0.103 0.000 1.002 43 G HN 1.401 nan 8.290 nan 0.000 0.493 44 G N -1.544 107.303 108.800 0.079 0.000 2.550 44 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 44 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 44 G C -0.994 173.983 174.900 0.128 0.000 1.402 44 G CA 0.318 45.456 45.100 0.063 0.000 0.784 44 G HN 1.559 nan 8.290 nan 0.000 0.482 45 S N -1.116 114.665 115.700 0.136 0.000 2.540 45 S HA 0.600 5.070 4.470 0.000 0.000 0.275 45 S C -1.214 173.502 174.600 0.193 0.000 1.123 45 S CA -0.675 57.641 58.200 0.194 0.000 0.907 45 S CB 1.920 65.211 63.200 0.152 0.000 1.081 45 S HN 1.211 nan 8.310 nan 0.000 0.476 46 L N 3.946 125.313 121.223 0.240 0.000 2.363 46 L HA 0.463 4.803 4.340 0.000 0.000 0.286 46 L C 0.703 177.712 176.870 0.231 0.000 1.106 46 L CA -0.240 54.737 54.840 0.229 0.000 0.859 46 L CB -0.108 42.081 42.059 0.216 0.000 1.223 46 L HN 0.837 nan 8.230 nan 0.000 0.446 47 I N 1.220 121.929 120.570 0.232 0.000 3.956 47 I HA 0.299 4.469 4.170 0.000 0.000 0.333 47 I C 0.152 176.442 176.117 0.289 0.000 1.302 47 I CA -0.055 61.370 61.300 0.208 0.000 1.122 47 I CB -0.123 37.977 38.000 0.166 0.000 1.013 47 I HN 0.551 nan 8.210 nan 0.000 0.405 48 H N 0.942 120.147 119.070 0.225 0.000 3.094 48 H HA 0.265 4.821 4.556 0.000 0.000 0.346 48 H C -2.687 172.781 175.328 0.233 0.000 1.238 48 H CA -0.936 55.255 56.048 0.239 0.000 1.209 48 H CB 2.377 32.323 29.762 0.307 0.000 1.911 48 H HN -0.310 nan 8.280 nan 0.000 0.540 49 P HA -0.147 nan 4.420 nan 0.000 0.218 49 P C 0.817 178.223 177.300 0.178 0.000 1.146 49 P CA 1.567 64.682 63.100 0.025 0.000 0.820 49 P CB 0.278 31.912 31.700 -0.110 0.000 0.778 50 Q N -3.330 116.739 119.800 0.449 0.000 2.171 50 Q HA 0.096 4.436 4.340 0.000 0.000 0.218 50 Q C -0.792 175.112 176.000 -0.160 0.000 0.822 50 Q CA -0.192 55.687 55.803 0.127 0.000 0.987 50 Q CB 0.410 29.182 28.738 0.057 0.000 1.144 50 Q HN 0.155 nan 8.270 nan 0.000 0.494 51 W N -0.144 121.274 121.300 0.198 0.000 2.785 51 W HA 0.529 5.189 4.660 0.000 0.000 0.333 51 W C -0.946 175.634 176.519 0.102 0.000 1.062 51 W CA -0.642 56.764 57.345 0.101 0.000 1.233 51 W CB 1.461 30.953 29.460 0.054 0.000 1.413 51 W HN -0.340 nan 8.180 nan 0.000 0.489 52 V N 4.637 124.714 119.914 0.272 0.000 2.459 52 V HA 0.417 4.538 4.120 0.000 0.000 0.295 52 V C -0.624 175.592 176.094 0.204 0.000 1.029 52 V CA -1.051 61.366 62.300 0.195 0.000 0.874 52 V CB 1.398 33.282 31.823 0.102 0.000 0.985 52 V HN 0.395 nan 8.190 nan 0.000 0.438 53 L N 4.896 126.221 121.223 0.171 0.000 2.307 53 L HA 0.845 5.185 4.340 0.000 0.000 0.282 53 L C 0.045 176.968 176.870 0.088 0.000 1.051 53 L CA 1.141 56.068 54.840 0.144 0.000 0.804 53 L CB 1.761 43.898 42.059 0.130 0.000 1.197 53 L HN 0.859 nan 8.230 nan 0.000 0.431 54 T N 2.750 117.337 114.554 0.055 0.000 2.637 54 T HA 0.786 5.137 4.350 0.000 0.000 0.303 54 T C -1.541 173.113 174.700 -0.077 0.000 1.288 54 T CA -0.041 62.050 62.100 -0.015 0.000 1.040 54 T CB 0.883 69.725 68.868 -0.043 0.000 1.644 54 T HN 0.875 nan 8.240 nan 0.000 0.480 55 A N 0.480 123.197 122.820 -0.171 0.000 2.301 55 A HA 0.771 5.091 4.320 0.000 0.000 0.312 55 A C 1.410 178.762 177.584 -0.387 0.000 1.182 55 A CA 0.253 52.122 52.037 -0.281 0.000 0.826 55 A CB 0.591 19.360 19.000 -0.384 0.000 1.134 55 A HN 1.196 nan 8.150 nan 0.000 0.501 56 A N 1.464 123.978 122.820 -0.510 0.000 1.883 56 A HA -0.206 4.114 4.320 0.000 0.000 0.217 56 A C 1.860 179.027 177.584 -0.695 0.000 1.186 56 A CA 1.979 53.571 52.037 -0.743 0.000 0.624 56 A CB -1.229 16.907 19.000 -1.440 0.000 0.822 56 A HN 1.156 nan 8.150 nan 0.000 0.444 57 H N -1.441 117.264 119.070 -0.609 0.000 2.518 57 H HA -0.127 4.429 4.556 0.000 0.000 0.292 57 H C 1.912 177.243 175.328 0.005 0.000 1.068 57 H CA 1.461 57.441 56.048 -0.113 0.000 1.275 57 H CB -0.791 29.028 29.762 0.096 0.000 1.375 57 H HN 0.437 nan 8.280 nan 0.000 0.563 58 c N 1.359 119.702 118.600 -0.428 0.000 2.450 58 c HA 0.092 4.662 4.570 0.000 0.000 0.279 58 c C 1.592 175.758 174.090 0.127 0.000 1.335 58 c CA 0.450 56.724 56.329 -0.093 0.000 1.749 58 c CB -0.456 41.962 42.510 -0.153 0.000 1.963 58 c HN 0.550 nan 8.230 nan 0.000 0.501 59 V N -1.739 118.188 119.914 0.021 0.000 3.113 59 V HA 0.484 4.604 4.120 0.000 0.000 0.316 59 V C -0.442 175.674 176.094 0.035 0.000 1.125 59 V CA -0.936 61.396 62.300 0.053 0.000 1.026 59 V CB 0.824 32.685 31.823 0.063 0.000 1.080 59 V HN 0.143 nan 8.190 nan 0.000 0.444 60 D N 0.990 121.392 120.400 0.004 0.000 2.982 60 D HA -0.100 4.540 4.640 0.000 0.000 0.222 60 D C 1.176 177.490 176.300 0.023 0.000 1.124 60 D CA 0.733 54.739 54.000 0.011 0.000 0.810 60 D CB 0.511 41.315 40.800 0.005 0.000 1.152 60 D HN 0.644 nan 8.370 nan 0.000 0.538 61 L N 3.729 124.967 121.223 0.025 0.000 2.187 61 L HA -0.207 4.134 4.340 0.000 0.000 0.213 61 L C 2.467 179.371 176.870 0.056 0.000 1.100 61 L CA 1.223 56.083 54.840 0.032 0.000 0.765 61 L CB -0.520 41.547 42.059 0.013 0.000 0.904 61 L HN 0.502 nan 8.230 nan 0.000 0.437 62 A N 0.116 122.973 122.820 0.061 0.000 2.125 62 A HA -0.162 4.158 4.320 0.000 0.000 0.219 62 A C 2.187 179.882 177.584 0.185 0.000 1.156 62 A CA 1.894 53.991 52.037 0.100 0.000 0.671 62 A CB -0.696 18.346 19.000 0.071 0.000 0.794 62 A HN 0.527 nan 8.150 nan 0.000 0.459 63 T N -3.323 111.316 114.554 0.143 0.000 3.144 63 T HA 0.495 4.845 4.350 0.000 0.000 0.249 63 T C 0.047 174.930 174.700 0.305 0.000 1.089 63 T CA -0.114 62.083 62.100 0.161 0.000 0.989 63 T CB -0.281 68.596 68.868 0.015 0.000 0.992 63 T HN 0.157 nan 8.240 nan 0.000 0.540 64 L N 1.030 122.425 121.223 0.288 0.000 2.370 64 L HA 0.782 5.122 4.340 0.000 0.000 0.266 64 L C -1.070 175.848 176.870 0.081 0.000 1.002 64 L CA -0.732 54.258 54.840 0.250 0.000 0.818 64 L CB 1.891 44.040 42.059 0.149 0.000 1.325 64 L HN -0.062 nan 8.230 nan 0.000 0.418 65 R N 2.596 123.107 120.500 0.018 0.000 2.739 65 R HA 0.693 5.033 4.340 0.000 0.000 0.271 65 R C -1.766 174.468 176.300 -0.109 0.000 1.010 65 R CA -0.782 55.190 56.100 -0.214 0.000 0.897 65 R CB 2.120 32.027 30.300 -0.655 0.000 1.236 65 R HN 0.422 nan 8.270 nan 0.000 0.466 66 V N 1.808 121.639 119.914 -0.137 0.000 2.628 66 V HA 0.358 4.478 4.120 0.000 0.000 0.306 66 V C -0.558 175.473 176.094 -0.106 0.000 1.045 66 V CA -0.670 61.574 62.300 -0.094 0.000 0.905 66 V CB 1.943 33.726 31.823 -0.066 0.000 0.997 66 V HN 0.586 nan 8.190 nan 0.000 0.436 67 Q N 3.968 123.718 119.800 -0.083 0.000 2.327 67 Q HA 0.587 4.927 4.340 0.000 0.000 0.270 67 Q C -1.251 174.735 176.000 -0.023 0.000 1.022 67 Q CA -0.226 55.528 55.803 -0.082 0.000 0.773 67 Q CB 1.477 30.134 28.738 -0.136 0.000 1.251 67 Q HN 0.674 nan 8.270 nan 0.000 0.457 68 L N 2.009 123.229 121.223 -0.004 0.000 2.475 68 L HA 0.476 4.816 4.340 0.000 0.000 0.253 68 L C 0.430 177.340 176.870 0.067 0.000 1.198 68 L CA -1.100 53.763 54.840 0.039 0.000 0.814 68 L CB 0.305 42.379 42.059 0.024 0.000 1.134 68 L HN 0.662 nan 8.230 nan 0.000 0.478 69 R N 1.920 122.468 120.500 0.081 0.000 2.870 69 R HA -0.141 4.200 4.340 0.000 0.000 0.283 69 R C -0.693 175.661 176.300 0.090 0.000 0.805 69 R CA 0.833 56.986 56.100 0.088 0.000 1.110 69 R CB -0.440 29.842 30.300 -0.029 0.000 0.900 69 R HN 0.679 nan 8.270 nan 0.000 0.406 70 E N 2.025 122.335 120.200 0.185 0.000 2.408 70 E HA 0.173 4.523 4.350 0.000 0.000 0.275 70 E C -0.561 176.166 176.600 0.212 0.000 0.935 70 E CA -1.065 55.425 56.400 0.149 0.000 0.775 70 E CB 1.284 31.042 29.700 0.096 0.000 1.277 70 E HN 0.388 nan 8.360 nan 0.000 0.455 71 Q N 0.360 120.236 119.800 0.127 0.000 2.163 71 Q HA 0.092 4.432 4.340 0.000 0.000 0.198 71 Q C -0.494 175.391 176.000 -0.192 0.000 0.954 71 Q CA 1.649 57.430 55.803 -0.037 0.000 0.851 71 Q CB 0.192 28.904 28.738 -0.043 0.000 0.928 71 Q HN 0.627 nan 8.270 nan 0.000 0.459 72 H N -1.221 118.014 119.070 0.275 0.000 2.637 72 H HA 0.437 4.993 4.556 0.000 0.000 0.363 72 H C -1.087 174.309 175.328 0.113 0.000 1.131 72 H CA -0.762 55.446 56.048 0.267 0.000 1.183 72 H CB 1.353 31.250 29.762 0.225 0.000 1.637 72 H HN 0.016 nan 8.280 nan 0.000 0.531 73 L N 3.722 124.942 121.223 -0.004 0.000 2.410 73 L HA -0.008 4.332 4.340 0.000 0.000 0.273 73 L C 0.059 176.679 176.870 -0.416 0.000 1.152 73 L CA 0.154 54.608 54.840 -0.642 0.000 0.855 73 L CB 0.020 41.234 42.059 -1.408 0.000 1.129 73 L HN 0.885 nan 8.230 nan 0.000 0.463 74 Y N 0.821 121.146 120.300 0.041 0.000 4.174 74 Y HA -0.362 4.188 4.550 0.000 0.000 0.342 74 Y C 0.481 176.499 175.900 0.196 0.000 1.178 74 Y CA 0.747 58.918 58.100 0.117 0.000 1.879 74 Y CB -2.246 36.282 38.460 0.112 0.000 0.896 74 Y HN 0.542 nan 8.280 nan 0.000 0.429 80 D N 2.082 122.474 120.400 -0.014 0.000 2.488 80 D HA -0.007 4.633 4.640 0.000 0.000 0.238 80 D C 0.076 176.352 176.300 -0.040 0.000 1.138 80 D CA 0.905 54.899 54.000 -0.011 0.000 0.873 80 D CB 0.615 41.446 40.800 0.051 0.000 1.183 80 D HN 0.172 nan 8.370 nan 0.000 0.458 81 Q N 1.652 121.415 119.800 -0.062 0.000 3.429 81 Q HA 0.262 4.602 4.340 0.000 0.000 0.237 81 Q C -0.639 175.298 176.000 -0.105 0.000 0.932 81 Q CA -0.353 55.407 55.803 -0.072 0.000 0.731 81 Q CB 0.891 29.595 28.738 -0.056 0.000 1.383 81 Q HN 0.311 nan 8.270 nan 0.000 0.446 82 L N 2.277 123.406 121.223 -0.158 0.000 2.453 82 L HA 0.295 4.635 4.340 0.000 0.000 0.272 82 L C -0.216 176.524 176.870 -0.217 0.000 1.182 82 L CA 0.103 54.798 54.840 -0.243 0.000 0.858 82 L CB 0.293 42.078 42.059 -0.456 0.000 1.120 82 L HN 0.339 nan 8.230 nan 0.000 0.474 83 L N 5.071 126.175 121.223 -0.199 0.000 2.341 83 L HA 0.515 4.855 4.340 0.000 0.000 0.278 83 L C -2.153 174.617 176.870 -0.168 0.000 1.005 83 L CA -2.028 52.719 54.840 -0.154 0.000 0.818 83 L CB 1.900 43.895 42.059 -0.106 0.000 1.259 83 L HN 0.389 nan 8.230 nan 0.000 0.418 84 P HA 0.124 nan 4.420 nan 0.000 0.274 84 P C -0.800 176.437 177.300 -0.106 0.000 1.237 84 P CA -0.302 62.722 63.100 -0.126 0.000 0.793 84 P CB 1.692 33.334 31.700 -0.097 0.000 0.977 85 V N 1.854 121.716 119.914 -0.087 0.000 2.370 85 V HA 0.102 4.222 4.120 0.000 0.000 0.283 85 V C 1.818 177.858 176.094 -0.090 0.000 1.023 85 V CA 0.200 62.445 62.300 -0.091 0.000 0.857 85 V CB 0.835 32.623 31.823 -0.059 0.000 0.985 85 V HN 0.705 nan 8.190 nan 0.000 0.443 86 S N 4.706 120.327 115.700 -0.131 0.000 2.357 86 S HA 0.066 4.536 4.470 0.000 0.000 0.221 86 S C 0.813 175.355 174.600 -0.095 0.000 1.031 86 S CA 0.968 59.098 58.200 -0.118 0.000 0.982 86 S CB 0.073 63.176 63.200 -0.162 0.000 0.853 86 S HN 0.844 nan 8.310 nan 0.000 0.458 87 R N -0.698 119.727 120.500 -0.124 0.000 2.710 87 R HA 0.582 4.922 4.340 0.000 0.000 0.270 87 R C -1.894 174.372 176.300 -0.057 0.000 1.021 87 R CA -0.786 55.273 56.100 -0.069 0.000 0.889 87 R CB 0.702 30.975 30.300 -0.044 0.000 1.243 87 R HN 0.216 nan 8.270 nan 0.000 0.464 88 I N 2.364 122.930 120.570 -0.008 0.000 2.436 88 I HA 0.423 4.593 4.170 0.000 0.000 0.289 88 I C -0.545 175.590 176.117 0.030 0.000 1.010 88 I CA -0.977 60.335 61.300 0.019 0.000 1.098 88 I CB 2.063 40.081 38.000 0.030 0.000 1.266 88 I HN 0.451 nan 8.210 nan 0.000 0.434 89 I N 7.002 127.594 120.570 0.036 0.000 2.411 89 I HA 0.346 4.516 4.170 0.000 0.000 0.284 89 I C -0.593 175.635 176.117 0.185 0.000 1.012 89 I CA -0.732 60.574 61.300 0.010 0.000 1.119 89 I CB 1.657 39.458 38.000 -0.331 0.000 1.261 89 I HN 0.153 nan 8.210 nan 0.000 0.448 90 V N 5.154 125.180 119.914 0.187 0.000 2.427 90 V HA 0.207 4.328 4.120 0.000 0.000 0.286 90 V C 0.502 176.709 176.094 0.188 0.000 1.034 90 V CA -0.705 61.688 62.300 0.155 0.000 0.893 90 V CB 1.302 33.178 31.823 0.089 0.000 0.982 90 V HN 0.618 nan 8.190 nan 0.000 0.452 91 H N 8.371 127.327 119.070 -0.190 0.000 3.125 91 H HA 0.003 4.560 4.556 0.000 0.000 0.310 91 H C -1.421 173.880 175.328 -0.045 0.000 0.980 91 H CA -0.760 54.998 56.048 -0.482 0.000 1.422 91 H CB 1.594 30.741 29.762 -1.026 0.000 1.432 91 H HN 0.424 nan 8.280 nan 0.000 0.577 92 P HA -0.136 nan 4.420 nan 0.000 0.222 92 P C 0.985 178.395 177.300 0.183 0.000 1.147 92 P CA 0.893 64.031 63.100 0.064 0.000 0.790 92 P CB 0.398 32.116 31.700 0.031 0.000 0.780 93 Q N -1.226 118.782 119.800 0.348 0.000 2.482 93 Q HA 0.029 4.369 4.340 0.000 0.000 0.209 93 Q C 0.431 176.627 176.000 0.327 0.000 0.961 93 Q CA 0.025 56.038 55.803 0.349 0.000 0.945 93 Q CB -0.415 28.554 28.738 0.386 0.000 1.012 93 Q HN 0.302 nan 8.270 nan 0.000 0.515 94 F N 1.794 121.844 119.950 0.167 0.000 2.412 94 F HA 0.234 4.761 4.527 0.000 0.000 0.348 94 F C -0.405 175.505 175.800 0.183 0.000 1.102 94 F CA -0.829 57.214 58.000 0.073 0.000 1.196 94 F CB 0.306 39.304 39.000 -0.003 0.000 1.144 94 F HN -0.023 nan 8.300 nan 0.000 0.541 95 Y N 4.551 124.165 120.300 -1.144 0.000 2.638 95 Y HA 0.559 5.109 4.550 0.000 0.000 0.335 95 Y C -0.720 174.660 175.900 -0.866 0.000 1.155 95 Y CA -2.358 55.272 58.100 -0.783 0.000 1.046 95 Y CB 0.127 38.388 38.460 -0.332 0.000 1.303 95 Y HN 0.664 nan 8.280 nan 0.000 0.460 96 I N 1.561 121.967 120.570 -0.274 0.000 2.932 96 I HA 0.107 4.277 4.170 0.000 0.000 0.295 96 I C 0.408 176.383 176.117 -0.235 0.000 1.227 96 I CA -0.264 60.919 61.300 -0.195 0.000 1.429 96 I CB 0.004 37.983 38.000 -0.035 0.000 1.339 96 I HN 0.805 nan 8.210 nan 0.000 0.589 97 I N 2.825 123.262 120.570 -0.223 0.000 7.174 97 I HA -0.274 3.896 4.170 0.000 0.000 0.126 97 I C -0.051 175.838 176.117 -0.380 0.000 1.730 97 I CA 0.702 61.862 61.300 -0.234 0.000 2.263 97 I CB -1.348 36.572 38.000 -0.132 0.000 3.407 97 I HN 0.914 nan 8.210 nan 0.000 0.233 98 Q N 2.626 122.119 119.800 -0.512 0.000 2.646 98 Q HA 0.213 4.553 4.340 0.000 0.000 0.260 98 Q C 0.220 175.916 176.000 -0.508 0.000 0.975 98 Q CA 0.203 55.627 55.803 -0.632 0.000 0.936 98 Q CB 1.682 29.721 28.738 -1.166 0.000 1.591 98 Q HN 0.430 nan 8.270 nan 0.000 0.412 99 T N -1.060 113.223 114.554 -0.452 0.000 3.023 99 T HA 0.344 4.694 4.350 0.000 0.000 0.253 99 T C 0.849 175.496 174.700 -0.089 0.000 1.038 99 T CA 0.457 62.359 62.100 -0.329 0.000 0.962 99 T CB 0.414 68.770 68.868 -0.854 0.000 1.018 99 T HN 0.547 nan 8.240 nan 0.000 0.521 100 G N 0.525 109.238 108.800 -0.144 0.000 2.569 100 G HA2 0.441 4.401 3.960 0.000 0.000 0.249 100 G HA3 0.441 4.401 3.960 0.000 0.000 0.249 100 G C 0.807 175.711 174.900 0.006 0.000 1.216 100 G CA -0.271 44.794 45.100 -0.059 0.000 0.845 100 G HN 1.186 nan 8.290 nan 0.000 0.568 101 A N 0.421 123.221 122.820 -0.033 0.000 2.799 101 A HA -0.193 4.127 4.320 0.000 0.000 0.287 101 A C 0.704 178.151 177.584 -0.229 0.000 1.484 101 A CA 1.090 52.967 52.037 -0.266 0.000 0.813 101 A CB -1.726 17.141 19.000 -0.222 0.000 1.009 101 A HN 0.858 nan 8.150 nan 0.000 0.545 102 D N 0.079 120.409 120.400 -0.116 0.000 2.508 102 D HA 0.544 5.184 4.640 0.000 0.000 0.224 102 D C -0.218 175.895 176.300 -0.312 0.000 1.171 102 D CA 0.469 54.359 54.000 -0.183 0.000 1.006 102 D CB -0.267 40.578 40.800 0.075 0.000 1.073 102 D HN 0.678 nan 8.370 nan 0.000 0.513 103 I N 1.328 121.617 120.570 -0.469 0.000 2.787 103 I HA 0.647 4.817 4.170 0.000 0.000 0.294 103 I C -1.854 174.091 176.117 -0.287 0.000 1.365 103 I CA -0.481 60.595 61.300 -0.373 0.000 1.029 103 I CB 1.623 39.307 38.000 -0.527 0.000 1.313 103 I HN 0.334 nan 8.210 nan 0.000 0.431 104 A N 6.835 129.629 122.820 -0.045 0.000 2.602 104 A HA 0.873 5.193 4.320 0.000 0.000 0.290 104 A C -2.222 175.503 177.584 0.234 0.000 1.114 104 A CA -0.587 51.532 52.037 0.138 0.000 0.683 104 A CB 1.894 20.889 19.000 -0.009 0.000 1.281 104 A HN 0.608 nan 8.150 nan 0.000 0.416 105 L N 0.374 121.746 121.223 0.249 0.000 2.386 105 L HA 0.590 4.930 4.340 0.000 0.000 0.271 105 L C -1.546 175.448 176.870 0.207 0.000 0.993 105 L CA -0.781 54.204 54.840 0.242 0.000 0.819 105 L CB 1.958 44.125 42.059 0.181 0.000 1.294 105 L HN 0.531 nan 8.230 nan 0.000 0.414 106 L N 2.853 124.191 121.223 0.192 0.000 2.319 106 L HA 0.375 4.716 4.340 0.000 0.000 0.281 106 L C -0.064 176.694 176.870 -0.186 0.000 1.005 106 L CA -0.113 54.740 54.840 0.022 0.000 0.828 106 L CB 1.623 43.687 42.059 0.009 0.000 1.227 106 L HN 0.496 nan 8.230 nan 0.000 0.415 107 E N 3.895 123.796 120.200 -0.499 0.000 2.167 107 E HA 0.388 4.739 4.350 0.000 0.000 0.284 107 E C -0.752 175.535 176.600 -0.522 0.000 1.016 107 E CA -0.517 55.269 56.400 -1.024 0.000 0.817 107 E CB 0.725 29.680 29.700 -1.243 0.000 1.080 107 E HN 0.492 nan 8.360 nan 0.000 0.397 108 L N 3.675 124.637 121.223 -0.436 0.000 2.464 108 L HA 0.105 4.445 4.340 0.000 0.000 0.264 108 L C 1.607 178.343 176.870 -0.223 0.000 1.199 108 L CA 0.041 54.737 54.840 -0.240 0.000 0.818 108 L CB 0.475 42.440 42.059 -0.156 0.000 1.102 108 L HN 0.734 nan 8.230 nan 0.000 0.473 109 E N 0.010 120.121 120.200 -0.147 0.000 2.208 109 E HA -0.066 4.284 4.350 0.000 0.000 0.193 109 E C -0.206 176.339 176.600 -0.091 0.000 0.988 109 E CA 0.806 57.138 56.400 -0.114 0.000 0.828 109 E CB 0.491 30.141 29.700 -0.084 0.000 0.763 109 E HN 0.448 nan 8.360 nan 0.000 0.478 110 E N 0.339 120.490 120.200 -0.083 0.000 2.340 110 E HA 0.286 4.636 4.350 0.000 0.000 0.273 110 E C -2.625 173.953 176.600 -0.036 0.000 0.891 110 E CA -2.241 54.130 56.400 -0.049 0.000 0.757 110 E CB 1.840 31.518 29.700 -0.037 0.000 1.231 110 E HN -0.002 nan 8.360 nan 0.000 0.439 111 P HA 0.065 nan 4.420 nan 0.000 0.275 111 P C 0.176 177.484 177.300 0.014 0.000 1.227 111 P CA -0.343 62.774 63.100 0.027 0.000 0.781 111 P CB 0.761 32.494 31.700 0.056 0.000 0.906 112 V N 0.251 120.178 119.914 0.022 0.000 2.904 112 V HA 0.394 4.514 4.120 0.000 0.000 0.305 112 V C 0.375 176.482 176.094 0.021 0.000 1.067 112 V CA -0.892 61.418 62.300 0.017 0.000 1.044 112 V CB 0.169 32.006 31.823 0.024 0.000 1.050 112 V HN 0.305 nan 8.190 nan 0.000 0.475 113 N N 2.772 121.482 118.700 0.016 0.000 2.431 113 N HA 0.311 5.051 4.740 0.000 0.000 0.265 113 N C -0.394 175.136 175.510 0.033 0.000 1.184 113 N CA -0.234 52.827 53.050 0.018 0.000 0.943 113 N CB 0.094 38.588 38.487 0.011 0.000 1.080 113 N HN 0.623 nan 8.380 nan 0.000 0.477 114 I N 1.856 122.449 120.570 0.037 0.000 2.474 114 I HA 0.183 4.353 4.170 0.000 0.000 0.287 114 I C 0.856 177.009 176.117 0.059 0.000 1.048 114 I CA 0.064 61.404 61.300 0.066 0.000 1.383 114 I CB 0.094 38.127 38.000 0.056 0.000 1.412 114 I HN 0.563 nan 8.210 nan 0.000 0.531 115 S N 2.855 118.612 115.700 0.094 0.000 2.776 115 S HA 0.383 4.853 4.470 0.000 0.000 0.292 115 S C 0.604 175.290 174.600 0.144 0.000 1.187 115 S CA -0.058 58.186 58.200 0.075 0.000 0.834 115 S CB 1.451 64.678 63.200 0.044 0.000 1.199 115 S HN 0.559 nan 8.310 nan 0.000 0.514 116 S N 0.075 115.835 115.700 0.100 0.000 2.461 116 S HA 0.063 4.533 4.470 0.000 0.000 0.228 116 S C 1.416 176.081 174.600 0.108 0.000 1.005 116 S CA -0.026 58.261 58.200 0.144 0.000 0.942 116 S CB -0.399 62.832 63.200 0.052 0.000 0.776 116 S HN 0.582 nan 8.310 nan 0.000 0.514 117 R N 0.575 121.097 120.500 0.037 0.000 2.246 117 R HA 0.347 4.687 4.340 0.000 0.000 0.199 117 R C -0.329 175.932 176.300 -0.066 0.000 0.984 117 R CA 0.288 56.365 56.100 -0.039 0.000 1.015 117 R CB 0.114 30.394 30.300 -0.032 0.000 0.930 117 R HN 0.358 nan 8.270 nan 0.000 0.475 118 V N 2.503 122.419 119.914 0.003 0.000 2.568 118 V HA 0.186 4.306 4.120 0.000 0.000 0.276 118 V C -1.104 175.049 176.094 0.099 0.000 1.002 118 V CA -0.867 61.427 62.300 -0.009 0.000 0.879 118 V CB 1.108 32.938 31.823 0.012 0.000 1.040 118 V HN 0.481 nan 8.190 nan 0.000 0.457 119 H N 0.905 120.019 119.070 0.074 0.000 2.966 119 H HA 0.809 5.365 4.556 0.000 0.000 0.330 119 H C 0.080 175.552 175.328 0.239 0.000 1.292 119 H CA -0.289 55.834 56.048 0.126 0.000 1.127 119 H CB 1.201 31.028 29.762 0.108 0.000 1.863 119 H HN 0.436 nan 8.280 nan 0.000 0.543 120 T N -0.984 113.829 114.554 0.432 0.000 2.813 120 T HA 0.370 4.720 4.350 0.000 0.000 0.297 120 T C 0.024 174.983 174.700 0.432 0.000 1.036 120 T CA -0.338 61.983 62.100 0.369 0.000 1.044 120 T CB 1.062 70.080 68.868 0.250 0.000 0.993 120 T HN 0.622 nan 8.240 nan 0.000 0.535 121 V N 2.906 122.916 119.914 0.160 0.000 2.581 121 V HA 0.481 4.601 4.120 0.000 0.000 0.303 121 V C 0.021 176.058 176.094 -0.094 0.000 1.041 121 V CA -1.307 60.847 62.300 -0.244 0.000 0.907 121 V CB 1.472 32.642 31.823 -1.087 0.000 0.994 121 V HN 0.973 nan 8.190 nan 0.000 0.442 122 M N 6.059 125.621 119.600 -0.062 0.000 2.217 122 M HA 0.343 4.823 4.480 0.000 0.000 0.354 122 M C -0.487 175.827 176.300 0.024 0.000 1.225 122 M CA 0.082 55.401 55.300 0.031 0.000 1.137 122 M CB 0.977 33.622 32.600 0.075 0.000 1.576 122 M HN 0.513 nan 8.290 nan 0.000 0.461 123 L N 5.944 127.213 121.223 0.076 0.000 2.375 123 L HA 0.413 4.753 4.340 0.000 0.000 0.271 123 L C -1.759 175.191 176.870 0.134 0.000 1.107 123 L CA -1.746 53.151 54.840 0.095 0.000 0.806 123 L CB 0.839 42.962 42.059 0.106 0.000 1.146 123 L HN 0.427 nan 8.230 nan 0.000 0.447 124 P HA 0.260 nan 4.420 nan 0.000 0.276 124 P C -2.709 174.670 177.300 0.131 0.000 1.252 124 P CA -1.502 61.718 63.100 0.199 0.000 0.802 124 P CB 0.262 32.195 31.700 0.389 0.000 1.035 125 P HA 0.103 nan 4.420 nan 0.000 0.277 125 P C 0.624 177.943 177.300 0.032 0.000 1.240 125 P CA -0.220 62.910 63.100 0.049 0.000 0.798 125 P CB 0.574 32.281 31.700 0.012 0.000 0.979 126 A N 2.541 125.383 122.820 0.036 0.000 2.032 126 A HA -0.203 4.118 4.320 0.000 0.000 0.221 126 A C 2.143 179.719 177.584 -0.013 0.000 1.165 126 A CA 2.354 54.403 52.037 0.019 0.000 0.645 126 A CB -1.542 17.465 19.000 0.012 0.000 0.807 126 A HN 0.681 nan 8.150 nan 0.000 0.453 127 S N -0.703 114.977 115.700 -0.034 0.000 2.489 127 S HA 0.019 4.489 4.470 0.000 0.000 0.228 127 S C 0.684 175.215 174.600 -0.115 0.000 0.995 127 S CA 0.578 58.743 58.200 -0.059 0.000 0.934 127 S CB -0.201 62.967 63.200 -0.053 0.000 0.771 127 S HN 0.456 nan 8.310 nan 0.000 0.522 128 E N 2.888 122.979 120.200 -0.182 0.000 2.299 128 E HA 0.186 4.536 4.350 0.000 0.000 0.272 128 E C 1.043 177.391 176.600 -0.420 0.000 1.043 128 E CA 0.403 56.558 56.400 -0.409 0.000 0.895 128 E CB 1.015 30.320 29.700 -0.659 0.000 1.011 128 E HN 0.395 nan 8.360 nan 0.000 0.432 129 T N 2.037 116.393 114.554 -0.330 0.000 3.044 129 T HA 0.065 4.416 4.350 0.000 0.000 0.250 129 T C 0.248 174.939 174.700 -0.014 0.000 1.081 129 T CA -0.165 61.863 62.100 -0.121 0.000 1.040 129 T CB -0.431 68.405 68.868 -0.053 0.000 0.962 129 T HN 0.449 nan 8.240 nan 0.000 0.506 130 F N 1.804 121.758 119.950 0.006 0.000 2.797 130 F HA -0.090 4.437 4.527 0.000 0.000 0.273 130 F C -2.047 173.748 175.800 -0.008 0.000 1.020 130 F CA -0.463 57.537 58.000 -0.001 0.000 0.961 130 F CB -2.008 36.988 39.000 -0.006 0.000 1.020 130 F HN 0.266 nan 8.300 nan 0.000 0.840 131 P HA 0.228 nan 4.420 nan 0.000 0.274 131 P C -2.370 174.960 177.300 0.050 0.000 1.246 131 P CA -1.400 61.731 63.100 0.051 0.000 0.795 131 P CB 0.511 32.217 31.700 0.009 0.000 1.006 132 P HA 0.022 nan 4.420 nan 0.000 0.264 132 P C 1.067 178.375 177.300 0.014 0.000 1.179 132 P CA 1.631 64.742 63.100 0.018 0.000 0.763 132 P CB -0.286 31.421 31.700 0.011 0.000 0.806 133 G N 1.183 109.986 108.800 0.005 0.000 2.232 133 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 133 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 133 G C 0.194 175.105 174.900 0.017 0.000 0.996 133 G CA 0.047 45.150 45.100 0.005 0.000 0.626 133 G HN 0.582 nan 8.290 nan 0.000 0.509 134 M N 2.719 122.341 119.600 0.038 0.000 2.248 134 M HA 0.521 5.001 4.480 0.000 0.000 0.345 134 M C -2.274 174.059 176.300 0.054 0.000 1.243 134 M CA -1.657 53.687 55.300 0.074 0.000 1.090 134 M CB 0.413 33.098 32.600 0.142 0.000 1.683 134 M HN 0.002 nan 8.290 nan 0.000 0.450 135 P HA 0.307 nan 4.420 nan 0.000 0.287 135 P C -1.366 176.056 177.300 0.204 0.000 1.307 135 P CA -0.366 62.790 63.100 0.094 0.000 0.777 135 P CB 0.449 32.305 31.700 0.259 0.000 0.883 136 c N 3.508 122.072 118.600 -0.061 0.000 2.802 136 c HA 0.580 5.150 4.570 0.000 0.000 0.307 136 c C -0.749 173.259 174.090 -0.138 0.000 1.222 136 c CA -0.709 55.693 56.329 0.121 0.000 1.580 136 c CB 1.916 44.403 42.510 -0.039 0.000 2.119 136 c HN 0.557 nan 8.230 nan 0.000 0.479 137 W N 0.750 122.045 121.300 -0.009 0.000 2.844 137 W HA 0.683 5.343 4.660 0.000 0.000 0.340 137 W C -0.845 175.471 176.519 -0.339 0.000 1.093 137 W CA -0.534 56.693 57.345 -0.197 0.000 1.212 137 W CB 1.905 31.154 29.460 -0.351 0.000 1.422 137 W HN 0.453 nan 8.180 nan 0.000 0.515 138 V N 2.883 122.710 119.914 -0.145 0.000 2.680 138 V HA 0.698 4.819 4.120 0.000 0.000 0.309 138 V C -0.268 175.673 176.094 -0.254 0.000 1.052 138 V CA -0.189 62.018 62.300 -0.156 0.000 0.908 138 V CB 2.062 33.884 31.823 -0.002 0.000 1.001 138 V HN 0.598 nan 8.190 nan 0.000 0.431 139 T N 2.507 116.872 114.554 -0.316 0.000 2.916 139 T HA 0.996 5.347 4.350 0.000 0.000 0.292 139 T C -0.159 174.359 174.700 -0.303 0.000 1.055 139 T CA -0.196 61.651 62.100 -0.422 0.000 1.009 139 T CB 1.773 70.198 68.868 -0.738 0.000 1.118 139 T HN 1.725 nan 8.240 nan 0.000 0.497 140 G N -0.431 108.135 108.800 -0.390 0.000 2.313 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 140 G C -1.435 173.265 174.900 -0.333 0.000 1.356 140 G CA -0.823 44.099 45.100 -0.298 0.000 0.833 140 G HN 0.671 nan 8.290 nan 0.000 0.552 141 W N 1.214 122.447 121.300 -0.112 0.000 2.771 141 W HA 0.412 5.073 4.660 0.000 0.000 0.412 141 W C 0.982 177.452 176.519 -0.081 0.000 0.965 141 W CA -0.116 57.116 57.345 -0.188 0.000 2.045 141 W CB 0.954 30.091 29.460 -0.539 0.000 1.176 141 W HN 0.825 nan 8.180 nan 0.000 0.634 142 G N 0.718 109.634 108.800 0.193 0.000 2.553 142 G HA2 0.071 4.032 3.960 0.000 0.000 0.278 142 G HA3 0.071 4.032 3.960 0.000 0.000 0.278 142 G C -0.335 174.654 174.900 0.148 0.000 1.349 142 G CA -0.344 44.869 45.100 0.188 0.000 1.037 142 G HN -0.189 nan 8.290 nan 0.000 0.508 143 D N -0.475 120.005 120.400 0.133 0.000 2.472 143 D HA 0.097 4.737 4.640 0.000 0.000 0.237 143 D C 1.581 177.931 176.300 0.083 0.000 1.141 143 D CA 0.040 54.107 54.000 0.111 0.000 0.875 143 D CB 1.606 42.465 40.800 0.098 0.000 1.192 143 D HN 0.212 nan 8.370 nan 0.000 0.450 144 V N -1.251 118.710 119.914 0.078 0.000 3.623 144 V HA 0.177 4.297 4.120 0.000 0.000 0.271 144 V C 0.421 176.541 176.094 0.043 0.000 1.248 144 V CA 0.402 62.736 62.300 0.056 0.000 1.156 144 V CB -0.106 31.751 31.823 0.056 0.000 0.870 144 V HN 0.419 nan 8.190 nan 0.000 0.453 145 D N -0.860 119.568 120.400 0.047 0.000 2.808 145 D HA 0.137 4.778 4.640 0.000 0.000 0.294 145 D C -1.292 175.033 176.300 0.042 0.000 1.278 145 D CA -0.629 53.393 54.000 0.037 0.000 0.756 145 D CB 0.908 41.727 40.800 0.031 0.000 1.271 145 D HN 0.074 nan 8.370 nan 0.000 0.425 146 N N 2.443 121.164 118.700 0.035 0.000 2.365 146 N HA 0.066 4.806 4.740 0.000 0.000 0.265 146 N C -0.130 175.405 175.510 0.042 0.000 1.288 146 N CA 0.850 53.922 53.050 0.037 0.000 0.869 146 N CB 0.107 38.611 38.487 0.028 0.000 1.071 146 N HN 0.361 nan 8.380 nan 0.000 0.480 150 P HA 0.097 nan 4.420 nan 0.000 0.272 150 P C 0.273 177.676 177.300 0.170 0.000 1.230 150 P CA -0.687 62.506 63.100 0.154 0.000 0.788 150 P CB 0.853 32.660 31.700 0.178 0.000 0.949 151 L N 4.039 125.389 121.223 0.212 0.000 2.264 151 L HA 0.062 4.402 4.340 0.000 0.000 0.187 151 L C -0.927 176.106 176.870 0.272 0.000 1.080 151 L CA -0.158 54.821 54.840 0.232 0.000 0.886 151 L CB -1.857 40.382 42.059 0.300 0.000 1.271 151 L HN 0.378 nan 8.230 nan 0.000 0.552 152 P HA -0.223 nan 4.420 nan 0.000 0.274 152 P C -0.433 176.833 177.300 -0.056 0.000 1.315 152 P CA 0.503 63.372 63.100 -0.385 0.000 0.750 152 P CB -1.043 30.497 31.700 -0.267 0.000 1.153 153 F N -3.339 116.734 119.950 0.205 0.000 2.985 153 F HA -0.137 4.391 4.527 0.000 0.000 0.303 153 F C -1.614 174.366 175.800 0.299 0.000 0.976 153 F CA -0.806 57.323 58.000 0.214 0.000 1.013 153 F CB -2.898 36.160 39.000 0.097 0.000 1.060 153 F HN 0.212 nan 8.300 nan 0.000 0.780 154 P HA 0.247 nan 4.420 nan 0.000 0.275 154 P C 0.105 177.428 177.300 0.038 0.000 1.228 154 P CA -0.404 62.740 63.100 0.073 0.000 0.786 154 P CB 1.648 33.363 31.700 0.024 0.000 0.927 155 L N 3.372 124.493 121.223 -0.171 0.000 2.455 155 L HA 0.134 4.474 4.340 0.000 0.000 0.272 155 L C 0.313 176.943 176.870 -0.399 0.000 1.174 155 L CA 0.837 55.243 54.840 -0.723 0.000 0.869 155 L CB -0.331 41.272 42.059 -0.761 0.000 1.130 155 L HN 0.304 nan 8.230 nan 0.000 0.474 156 K N 4.542 124.705 120.400 -0.395 0.000 2.221 156 K HA 0.527 4.847 4.320 0.000 0.000 0.243 156 K C -1.125 175.349 176.600 -0.211 0.000 0.968 156 K CA -0.821 55.348 56.287 -0.197 0.000 0.846 156 K CB 1.891 34.327 32.500 -0.107 0.000 1.141 156 K HN 0.747 nan 8.250 nan 0.000 0.434 157 Q N -0.411 119.338 119.800 -0.084 0.000 2.421 157 Q HA 0.713 5.053 4.340 0.000 0.000 0.280 157 Q C -1.612 174.433 176.000 0.076 0.000 1.085 157 Q CA -1.040 54.725 55.803 -0.063 0.000 0.807 157 Q CB 2.400 31.173 28.738 0.058 0.000 1.405 157 Q HN 0.305 nan 8.270 nan 0.000 0.419 158 V N 1.072 121.030 119.914 0.073 0.000 2.817 158 V HA 0.373 4.493 4.120 0.000 0.000 0.303 158 V C -1.415 174.541 176.094 -0.230 0.000 1.151 158 V CA -0.721 61.582 62.300 0.005 0.000 0.929 158 V CB 2.231 34.031 31.823 -0.038 0.000 1.030 158 V HN 0.851 nan 8.190 nan 0.000 0.427 159 K N 4.729 124.844 120.400 -0.475 0.000 2.368 159 K HA 0.600 4.920 4.320 0.000 0.000 0.282 159 K C -0.735 175.577 176.600 -0.480 0.000 1.035 159 K CA -0.240 55.463 56.287 -0.974 0.000 0.973 159 K CB 1.131 33.031 32.500 -0.999 0.000 0.957 159 K HN 0.739 nan 8.250 nan 0.000 0.474 160 V N 2.575 122.235 119.914 -0.425 0.000 2.588 160 V HA 0.547 4.667 4.120 0.000 0.000 0.304 160 V C -2.472 173.493 176.094 -0.215 0.000 1.042 160 V CA -2.491 59.662 62.300 -0.245 0.000 0.877 160 V CB 1.209 32.932 31.823 -0.166 0.000 0.996 160 V HN 0.760 nan 8.190 nan 0.000 0.425 161 P HA 0.335 nan 4.420 nan 0.000 0.275 161 P C -0.514 176.734 177.300 -0.086 0.000 1.227 161 P CA -0.156 62.878 63.100 -0.110 0.000 0.781 161 P CB 1.206 32.861 31.700 -0.076 0.000 0.906 162 I N 3.690 124.218 120.570 -0.069 0.000 2.519 162 I HA 0.296 4.466 4.170 0.000 0.000 0.287 162 I C 0.813 176.921 176.117 -0.015 0.000 1.047 162 I CA -0.278 60.993 61.300 -0.047 0.000 1.381 162 I CB 0.578 38.568 38.000 -0.016 0.000 1.417 162 I HN 0.430 nan 8.210 nan 0.000 0.540 163 M N 5.234 124.835 119.600 0.001 0.000 2.253 163 M HA 0.251 4.731 4.480 0.000 0.000 0.314 163 M C 0.005 176.328 176.300 0.039 0.000 1.019 163 M CA -0.642 54.671 55.300 0.022 0.000 0.932 163 M CB 1.577 34.195 32.600 0.031 0.000 1.606 163 M HN 0.504 nan 8.290 nan 0.000 0.430 164 E N 2.966 123.195 120.200 0.048 0.000 2.442 164 E HA -0.067 4.283 4.350 0.000 0.000 0.262 164 E C 0.059 176.722 176.600 0.104 0.000 1.004 164 E CA 0.497 56.938 56.400 0.068 0.000 0.928 164 E CB 0.693 30.424 29.700 0.051 0.000 0.937 164 E HN 0.846 nan 8.360 nan 0.000 0.446 165 N N 2.809 121.593 118.700 0.139 0.000 2.049 165 N HA -0.227 4.513 4.740 0.000 0.000 0.198 165 N C 1.330 176.926 175.510 0.143 0.000 1.030 165 N CA 1.970 55.106 53.050 0.143 0.000 0.870 165 N CB -0.427 38.162 38.487 0.169 0.000 1.045 165 N HN 0.518 nan 8.380 nan 0.000 0.434 166 H N -0.239 118.845 119.070 0.023 0.000 2.387 166 H HA 0.055 4.611 4.556 0.000 0.000 0.299 166 H C 1.809 177.159 175.328 0.036 0.000 1.090 166 H CA 0.773 56.838 56.048 0.027 0.000 1.332 166 H CB -0.194 29.582 29.762 0.023 0.000 1.386 166 H HN 0.184 nan 8.280 nan 0.000 0.516 167 I N -0.336 120.329 120.570 0.159 0.000 2.226 167 I HA -0.282 3.888 4.170 0.000 0.000 0.245 167 I C 2.715 178.889 176.117 0.096 0.000 1.100 167 I CA 0.824 62.185 61.300 0.101 0.000 1.374 167 I CB -1.158 36.886 38.000 0.073 0.000 1.057 167 I HN 0.398 nan 8.210 nan 0.000 0.413 168 c N 1.196 119.855 118.600 0.099 0.000 2.432 168 c HA -0.229 4.341 4.570 0.000 0.000 0.277 168 c C 2.680 176.867 174.090 0.162 0.000 1.249 168 c CA 1.614 58.017 56.329 0.122 0.000 1.725 168 c CB -0.991 41.561 42.510 0.070 0.000 2.028 168 c HN 0.565 nan 8.230 nan 0.000 0.477 169 D N 0.330 120.776 120.400 0.077 0.000 2.104 169 D HA -0.113 4.527 4.640 0.000 0.000 0.194 169 D C 2.198 178.567 176.300 0.114 0.000 0.994 169 D CA 2.038 56.073 54.000 0.058 0.000 0.830 169 D CB -0.195 40.578 40.800 -0.044 0.000 0.959 169 D HN 0.543 nan 8.370 nan 0.000 0.452 170 A N 0.060 122.935 122.820 0.091 0.000 2.019 170 A HA -0.154 4.166 4.320 0.000 0.000 0.219 170 A C 2.093 179.729 177.584 0.087 0.000 1.164 170 A CA 1.110 53.195 52.037 0.081 0.000 0.644 170 A CB -0.356 18.684 19.000 0.066 0.000 0.805 170 A HN 0.071 nan 8.150 nan 0.000 0.449 171 K N -0.934 119.532 120.400 0.109 0.000 2.001 171 K HA -0.114 4.206 4.320 0.000 0.000 0.208 171 K C 1.745 178.358 176.600 0.023 0.000 1.048 171 K CA 1.392 57.712 56.287 0.054 0.000 0.932 171 K CB -0.674 31.858 32.500 0.052 0.000 0.715 171 K HN 0.591 nan 8.250 nan 0.000 0.437 172 Y N 1.417 121.729 120.300 0.020 0.000 2.122 172 Y HA -0.188 4.363 4.550 0.000 0.000 0.249 172 Y C 0.946 176.867 175.900 0.036 0.000 1.070 172 Y CA 0.918 59.041 58.100 0.038 0.000 1.059 172 Y CB -0.581 37.919 38.460 0.066 0.000 0.988 172 Y HN -0.255 nan 8.280 nan 0.000 0.480 173 V N 1.959 121.875 119.914 0.003 0.000 3.825 173 V HA -0.286 3.834 4.120 0.000 0.000 0.521 173 V C -0.254 175.836 176.094 -0.006 0.000 0.682 173 V CA -0.182 62.117 62.300 -0.002 0.000 2.054 173 V CB -0.570 31.253 31.823 0.001 0.000 2.452 173 V HN 0.314 nan 8.190 nan 0.000 0.514 174 R N 5.187 125.676 120.500 -0.019 0.000 2.347 174 R HA 0.421 4.762 4.340 0.000 0.000 0.304 174 R C 0.947 177.231 176.300 -0.027 0.000 1.072 174 R CA -0.115 55.965 56.100 -0.034 0.000 0.980 174 R CB 0.515 30.782 30.300 -0.053 0.000 0.986 174 R HN 0.744 nan 8.270 nan 0.000 0.448 175 I N 2.077 122.637 120.570 -0.016 0.000 3.039 175 I HA 0.049 4.220 4.170 0.000 0.000 0.270 175 I C 0.508 176.620 176.117 -0.009 0.000 1.150 175 I CA 0.351 61.651 61.300 -0.000 0.000 1.448 175 I CB 0.236 38.270 38.000 0.056 0.000 1.197 175 I HN 0.285 nan 8.210 nan 0.000 0.450 176 I N 2.459 123.000 120.570 -0.049 0.000 2.315 176 I HA 0.269 4.439 4.170 0.000 0.000 0.291 176 I C 0.342 176.418 176.117 -0.068 0.000 1.006 176 I CA -0.046 61.217 61.300 -0.062 0.000 1.265 176 I CB 0.647 38.580 38.000 -0.111 0.000 1.387 176 I HN 0.111 nan 8.210 nan 0.000 0.475 177 R N 3.795 124.265 120.500 -0.050 0.000 2.700 177 R HA 0.310 4.650 4.340 0.000 0.000 0.253 177 R C 0.527 176.773 176.300 -0.090 0.000 1.091 177 R CA -0.799 55.256 56.100 -0.076 0.000 1.104 177 R CB 0.894 31.142 30.300 -0.086 0.000 1.202 177 R HN 0.397 nan 8.270 nan 0.000 0.532 178 D N 0.940 121.284 120.400 -0.093 0.000 2.265 178 D HA -0.155 4.486 4.640 0.000 0.000 0.208 178 D C 0.835 177.008 176.300 -0.212 0.000 0.977 178 D CA 1.327 55.292 54.000 -0.059 0.000 0.871 178 D CB -0.105 40.733 40.800 0.064 0.000 0.925 178 D HN 0.558 nan 8.370 nan 0.000 0.485 179 D N -0.692 119.394 120.400 -0.524 0.000 2.319 179 D HA -0.039 4.601 4.640 0.000 0.000 0.230 179 D C 0.523 176.709 176.300 -0.190 0.000 1.094 179 D CA -0.008 53.554 54.000 -0.730 0.000 0.856 179 D CB -0.069 40.064 40.800 -1.112 0.000 0.915 179 D HN 0.162 nan 8.370 nan 0.000 0.517 180 M N 0.240 119.784 119.600 -0.095 0.000 2.724 180 M HA 0.549 5.029 4.480 0.000 0.000 0.310 180 M C -0.909 175.400 176.300 0.015 0.000 1.217 180 M CA -1.085 54.210 55.300 -0.009 0.000 0.894 180 M CB 3.140 35.734 32.600 -0.009 0.000 1.719 180 M HN -0.075 nan 8.290 nan 0.000 0.479 181 L N 0.227 121.467 121.223 0.028 0.000 2.472 181 L HA 0.634 4.974 4.340 0.000 0.000 0.260 181 L C -1.935 174.956 176.870 0.035 0.000 0.963 181 L CA -0.451 54.409 54.840 0.033 0.000 0.829 181 L CB 1.925 44.001 42.059 0.028 0.000 1.348 181 L HN 0.823 nan 8.230 nan 0.000 0.408 182 c N 3.878 122.485 118.600 0.011 0.000 2.351 182 c HA 0.992 5.562 4.570 0.000 0.000 0.326 182 c C 0.201 174.291 174.090 -0.001 0.000 1.272 182 c CA -0.393 55.949 56.329 0.022 0.000 1.650 182 c CB 0.523 43.037 42.510 0.005 0.000 2.257 182 c HN 0.895 nan 8.230 nan 0.000 0.505 183 A N 2.384 125.230 122.820 0.043 0.000 2.574 183 A HA 1.000 5.320 4.320 0.000 0.000 0.297 183 A C -0.366 177.246 177.584 0.047 0.000 1.062 183 A CA 0.364 52.378 52.037 -0.038 0.000 0.686 183 A CB 1.276 20.119 19.000 -0.262 0.000 1.285 183 A HN 2.454 nan 8.150 nan 0.000 0.403 184 G N 0.922 109.714 108.800 -0.014 0.000 2.459 184 G HA2 0.474 4.434 3.960 0.000 0.000 0.685 184 G HA3 0.474 4.434 3.960 0.000 0.000 0.685 184 G C -1.094 173.797 174.900 -0.016 0.000 1.303 184 G CA 0.004 45.098 45.100 -0.009 0.000 0.907 184 G HN 2.315 nan 8.290 nan 0.000 0.632 185 N N -2.654 116.032 118.700 -0.024 0.000 3.418 185 N HA 0.661 5.401 4.740 0.000 0.000 0.316 185 N C 1.125 176.620 175.510 -0.024 0.000 1.601 185 N CA 0.254 53.290 53.050 -0.024 0.000 0.805 185 N CB 0.417 38.886 38.487 -0.029 0.000 1.873 185 N HN 1.149 nan 8.380 nan 0.000 0.615 186 S N -1.807 113.878 115.700 -0.024 0.000 2.603 186 S HA -0.041 4.429 4.470 0.000 0.000 0.229 186 S C 0.650 175.240 174.600 -0.016 0.000 0.972 186 S CA 0.625 58.812 58.200 -0.021 0.000 0.935 186 S CB -0.627 62.559 63.200 -0.022 0.000 0.769 186 S HN 0.605 nan 8.310 nan 0.000 0.536 187 Q N 0.066 119.854 119.800 -0.019 0.000 2.422 187 Q HA 0.302 4.642 4.340 0.000 0.000 0.255 187 Q C 0.107 176.096 176.000 -0.018 0.000 0.864 187 Q CA 0.149 55.943 55.803 -0.015 0.000 0.968 187 Q CB 0.716 29.444 28.738 -0.017 0.000 1.130 187 Q HN 0.394 nan 8.270 nan 0.000 0.556 188 R N 0.635 121.119 120.500 -0.027 0.000 2.575 188 R HA 0.505 4.845 4.340 0.000 0.000 0.293 188 R C -1.483 174.801 176.300 -0.026 0.000 0.983 188 R CA -0.441 55.639 56.100 -0.033 0.000 0.887 188 R CB 1.831 32.095 30.300 -0.060 0.000 1.184 188 R HN -0.081 nan 8.270 nan 0.000 0.445 189 D N 0.144 120.536 120.400 -0.014 0.000 2.764 189 D HA 0.152 4.792 4.640 0.000 0.000 0.293 189 D C -0.920 175.388 176.300 0.013 0.000 1.287 189 D CA -0.237 53.768 54.000 0.008 0.000 0.768 189 D CB 1.650 42.451 40.800 0.003 0.000 1.288 189 D HN 0.433 nan 8.370 nan 0.000 0.426 190 S N -0.571 115.144 115.700 0.024 0.000 2.719 190 S HA 0.850 5.321 4.470 0.000 0.000 0.285 190 S C 0.034 174.631 174.600 -0.005 0.000 1.137 190 S CA -0.469 57.736 58.200 0.008 0.000 1.012 190 S CB 1.690 64.890 63.200 -0.000 0.000 1.134 190 S HN 0.787 nan 8.310 nan 0.000 0.544 191 c N -0.530 118.076 118.600 0.011 0.000 3.272 191 c HA 0.534 5.104 4.570 0.000 0.000 0.363 191 c C -1.053 173.073 174.090 0.061 0.000 1.514 191 c CA -0.837 55.510 56.329 0.029 0.000 1.185 191 c CB 0.664 43.199 42.510 0.042 0.000 1.716 191 c HN 1.167 nan 8.230 nan 0.000 0.440 192 K N 0.696 121.143 120.400 0.078 0.000 2.543 192 K HA 0.328 4.648 4.320 0.000 0.000 0.279 192 K C 1.096 177.783 176.600 0.144 0.000 1.001 192 K CA 1.973 58.325 56.287 0.109 0.000 1.088 192 K CB -0.259 32.303 32.500 0.104 0.000 0.863 192 K HN 1.750 nan 8.250 nan 0.000 0.488 193 G N 3.704 112.606 108.800 0.170 0.000 2.234 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 193 G C 0.494 175.555 174.900 0.269 0.000 0.997 193 G CA 0.292 45.536 45.100 0.239 0.000 0.623 193 G HN 0.759 nan 8.290 nan 0.000 0.514 194 D N 0.904 121.404 120.400 0.166 0.000 2.305 194 D HA 0.202 4.842 4.640 0.000 0.000 0.206 194 D C 1.456 177.804 176.300 0.080 0.000 0.974 194 D CA 0.755 54.829 54.000 0.123 0.000 0.871 194 D CB 0.015 40.848 40.800 0.056 0.000 0.947 194 D HN 0.337 nan 8.370 nan 0.000 0.516 195 S N -0.430 115.316 115.700 0.078 0.000 2.643 195 S HA 0.159 4.629 4.470 0.000 0.000 0.310 195 S C 1.567 176.151 174.600 -0.027 0.000 1.253 195 S CA 1.092 59.329 58.200 0.062 0.000 1.047 195 S CB 0.422 63.730 63.200 0.180 0.000 0.767 195 S HN 0.520 nan 8.310 nan 0.000 0.498 196 G N 2.405 111.174 108.800 -0.052 0.000 2.245 196 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 196 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 196 G C 0.485 175.383 174.900 -0.003 0.000 0.985 196 G CA 0.289 45.345 45.100 -0.072 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.536 197 G N 0.546 109.363 108.800 0.029 0.000 2.621 197 G HA2 0.604 4.564 3.960 0.000 0.000 0.271 197 G HA3 0.604 4.564 3.960 0.000 0.000 0.271 197 G C -2.116 172.824 174.900 0.067 0.000 1.236 197 G CA -0.224 44.910 45.100 0.057 0.000 0.958 197 G HN 0.391 nan 8.290 nan 0.000 0.512 198 P HA 0.365 nan 4.420 nan 0.000 0.293 198 P C -1.223 176.070 177.300 -0.011 0.000 1.291 198 P CA -0.683 62.437 63.100 0.033 0.000 0.867 198 P CB 2.200 33.924 31.700 0.039 0.000 1.074 199 L N 4.670 125.855 121.223 -0.062 0.000 2.298 199 L HA 0.480 4.820 4.340 0.000 0.000 0.284 199 L C -0.750 176.010 176.870 -0.183 0.000 1.013 199 L CA -0.751 53.972 54.840 -0.195 0.000 0.824 199 L CB 1.104 42.868 42.059 -0.491 0.000 1.221 199 L HN 0.225 nan 8.230 nan 0.000 0.418 200 V N 1.937 121.808 119.914 -0.071 0.000 2.680 200 V HA 0.773 4.894 4.120 0.000 0.000 0.309 200 V C -0.375 175.925 176.094 0.343 0.000 1.052 200 V CA -0.647 61.696 62.300 0.073 0.000 0.908 200 V CB 1.201 33.103 31.823 0.132 0.000 1.001 200 V HN 0.857 nan 8.190 nan 0.000 0.431 201 c N 3.330 122.147 118.600 0.363 0.000 2.561 201 c HA 0.607 5.178 4.570 0.000 0.000 0.319 201 c C 0.034 174.376 174.090 0.421 0.000 1.198 201 c CA -0.823 55.777 56.329 0.451 0.000 1.665 201 c CB 1.592 44.257 42.510 0.257 0.000 2.258 201 c HN 1.049 nan 8.230 nan 0.000 0.493 202 K N 1.996 122.477 120.400 0.136 0.000 2.273 202 K HA 0.512 4.832 4.320 0.000 0.000 0.287 202 K C -1.284 175.255 176.600 -0.102 0.000 1.089 202 K CA 0.013 56.064 56.287 -0.392 0.000 0.909 202 K CB 0.312 32.425 32.500 -0.645 0.000 1.123 202 K HN 0.609 nan 8.250 nan 0.000 0.473 203 V N 5.184 125.064 119.914 -0.057 0.000 2.378 203 V HA 0.139 4.259 4.120 0.000 0.000 0.288 203 V C 0.187 176.251 176.094 -0.050 0.000 1.016 203 V CA -1.040 61.257 62.300 -0.005 0.000 0.840 203 V CB 1.194 33.056 31.823 0.065 0.000 0.994 203 V HN 0.955 nan 8.190 nan 0.000 0.431 204 N N 3.981 122.649 118.700 -0.053 0.000 2.688 204 N HA -0.227 4.514 4.740 0.000 0.000 0.258 204 N C 1.286 176.754 175.510 -0.070 0.000 1.016 204 N CA 1.396 54.414 53.050 -0.052 0.000 0.747 204 N CB -0.668 37.798 38.487 -0.035 0.000 0.895 204 N HN 1.513 nan 8.380 nan 0.000 0.543 205 G N -1.608 107.124 108.800 -0.112 0.000 2.212 205 G HA2 -0.323 3.637 3.960 0.000 0.000 0.266 205 G HA3 -0.323 3.637 3.960 0.000 0.000 0.266 205 G C 0.208 175.009 174.900 -0.166 0.000 0.978 205 G CA 1.062 46.082 45.100 -0.133 0.000 0.632 205 G HN 0.596 nan 8.290 nan 0.000 0.537 206 T N -0.256 114.207 114.554 -0.152 0.000 2.863 206 T HA 0.505 4.855 4.350 0.000 0.000 0.285 206 T C -0.481 174.155 174.700 -0.107 0.000 1.009 206 T CA -0.484 61.559 62.100 -0.095 0.000 0.989 206 T CB 1.366 70.242 68.868 0.013 0.000 1.004 206 T HN 0.304 nan 8.240 nan 0.000 0.455 207 W N 2.877 124.252 121.300 0.125 0.000 2.311 207 W HA 0.560 5.221 4.660 0.000 0.000 0.310 207 W C -0.354 176.167 176.519 0.004 0.000 1.274 207 W CA -0.713 56.702 57.345 0.117 0.000 1.215 207 W CB 0.428 30.011 29.460 0.205 0.000 1.227 207 W HN 0.254 nan 8.180 nan 0.000 0.523 208 L N 3.042 124.439 121.223 0.289 0.000 2.365 208 L HA 0.322 4.662 4.340 0.000 0.000 0.273 208 L C -0.000 176.896 176.870 0.044 0.000 1.000 208 L CA -1.200 53.743 54.840 0.172 0.000 0.819 208 L CB 1.912 44.162 42.059 0.318 0.000 1.284 208 L HN 0.335 nan 8.230 nan 0.000 0.418 209 Q N 1.566 121.322 119.800 -0.073 0.000 2.344 209 Q HA 0.284 4.625 4.340 0.000 0.000 0.253 209 Q C 0.488 176.366 176.000 -0.202 0.000 1.050 209 Q CA -0.024 55.680 55.803 -0.165 0.000 0.912 209 Q CB 1.562 30.195 28.738 -0.175 0.000 1.258 209 Q HN 0.858 nan 8.270 nan 0.000 0.443 210 A N 3.498 126.027 122.820 -0.485 0.000 1.935 210 A HA 0.310 4.630 4.320 0.000 0.000 0.214 210 A C 0.776 178.148 177.584 -0.354 0.000 1.178 210 A CA 1.099 52.613 52.037 -0.871 0.000 0.640 210 A CB 0.235 18.296 19.000 -1.565 0.000 0.825 210 A HN 0.742 nan 8.150 nan 0.000 0.447 211 G N -2.286 106.370 108.800 -0.240 0.000 2.682 211 G HA2 0.500 4.460 3.960 0.000 0.000 0.290 211 G HA3 0.500 4.460 3.960 0.000 0.000 0.290 211 G C -1.709 173.242 174.900 0.085 0.000 1.425 211 G CA -0.271 44.806 45.100 -0.040 0.000 0.807 211 G HN 0.328 nan 8.290 nan 0.000 0.482 212 V N 0.635 120.654 119.914 0.175 0.000 2.448 212 V HA 0.364 4.484 4.120 0.000 0.000 0.295 212 V C 0.380 176.556 176.094 0.137 0.000 1.025 212 V CA -0.748 61.634 62.300 0.137 0.000 0.859 212 V CB 1.532 33.392 31.823 0.062 0.000 0.988 212 V HN 0.626 nan 8.190 nan 0.000 0.431 213 V N 4.182 124.138 119.914 0.071 0.000 2.509 213 V HA 0.049 4.169 4.120 0.000 0.000 0.297 213 V C 1.127 177.153 176.094 -0.114 0.000 1.014 213 V CA 1.359 63.532 62.300 -0.213 0.000 1.127 213 V CB 0.694 32.447 31.823 -0.117 0.000 0.925 213 V HN 1.094 nan 8.190 nan 0.000 0.480 214 S N 5.044 120.622 115.700 -0.203 0.000 3.334 214 S HA 0.351 4.821 4.470 0.000 0.000 0.224 214 S C 0.006 174.701 174.600 0.159 0.000 0.959 214 S CA 0.116 58.373 58.200 0.094 0.000 0.815 214 S CB 0.533 63.832 63.200 0.165 0.000 0.861 214 S HN 0.891 nan 8.310 nan 0.000 0.596 215 W N -0.073 121.125 121.300 -0.171 0.000 2.874 215 W HA 0.625 5.285 4.660 0.000 0.000 0.403 215 W C -0.584 175.868 176.519 -0.113 0.000 1.144 215 W CA -0.444 56.814 57.345 -0.145 0.000 1.175 215 W CB 0.327 29.699 29.460 -0.147 0.000 1.483 215 W HN 0.664 nan 8.180 nan 0.000 0.591 216 G N 0.253 109.146 108.800 0.154 0.000 2.355 216 G HA2 0.310 4.270 3.960 0.000 0.000 0.296 216 G HA3 0.310 4.270 3.960 0.000 0.000 0.296 216 G C -2.100 172.981 174.900 0.301 0.000 1.507 216 G CA -0.870 44.236 45.100 0.008 0.000 0.823 216 G HN 0.751 nan 8.290 nan 0.000 0.569 220 c N 0.475 119.085 118.600 0.017 0.000 2.955 220 c HA 0.791 5.361 4.570 0.000 0.000 0.229 220 c C -0.088 174.003 174.090 0.001 0.000 1.842 220 c CA -0.217 56.118 56.329 0.010 0.000 1.539 220 c CB -1.146 41.376 42.510 0.020 0.000 2.869 220 c HN 0.796 nan 8.230 nan 0.000 0.503 221 Q N 0.781 120.564 119.800 -0.028 0.000 2.837 221 Q HA 0.168 4.508 4.340 0.000 0.000 0.239 221 Q C -3.075 172.889 176.000 -0.060 0.000 1.001 221 Q CA -0.715 55.064 55.803 -0.040 0.000 0.960 221 Q CB 1.379 30.090 28.738 -0.044 0.000 1.923 221 Q HN 0.048 nan 8.270 nan 0.000 0.471 222 P HA 0.064 nan 4.420 nan 0.000 0.262 222 P C -0.881 176.362 177.300 -0.095 0.000 1.182 222 P CA 1.000 64.063 63.100 -0.060 0.000 0.761 222 P CB 0.160 31.833 31.700 -0.046 0.000 0.795 223 N N 0.670 119.315 118.700 -0.091 0.000 2.753 223 N HA -0.208 4.532 4.740 0.000 0.000 0.251 223 N C -0.411 174.948 175.510 -0.251 0.000 1.097 223 N CA 0.355 53.331 53.050 -0.123 0.000 0.786 223 N CB -0.653 37.767 38.487 -0.111 0.000 1.137 223 N HN 0.376 nan 8.380 nan 0.000 0.566 224 R N -0.533 119.823 120.500 -0.240 0.000 2.644 224 R HA 0.289 4.629 4.340 0.000 0.000 0.271 224 R C -2.781 173.465 176.300 -0.089 0.000 1.687 224 R CA -1.359 54.504 56.100 -0.395 0.000 1.655 224 R CB 0.821 30.898 30.300 -0.373 0.000 1.285 224 R HN 0.102 nan 8.270 nan 0.000 0.643 225 P HA 0.031 nan 4.420 nan 0.000 0.269 225 P C 0.612 177.946 177.300 0.057 0.000 1.215 225 P CA -0.015 63.127 63.100 0.070 0.000 0.780 225 P CB 0.702 32.454 31.700 0.087 0.000 0.898 226 G N 2.002 110.809 108.800 0.012 0.000 2.491 226 G HA2 0.368 4.328 3.960 0.000 0.000 0.242 226 G HA3 0.368 4.328 3.960 0.000 0.000 0.242 226 G C -0.505 174.260 174.900 -0.225 0.000 1.266 226 G CA -0.309 44.715 45.100 -0.127 0.000 0.844 226 G HN 0.362 nan 8.290 nan 0.000 0.571 227 I N 1.381 121.567 120.570 -0.640 0.000 2.377 227 I HA 0.356 4.526 4.170 0.000 0.000 0.293 227 I C -0.843 174.923 176.117 -0.585 0.000 0.987 227 I CA -0.984 59.902 61.300 -0.690 0.000 1.185 227 I CB 1.092 38.194 38.000 -1.497 0.000 1.341 227 I HN 0.332 nan 8.210 nan 0.000 0.455 228 Y N 2.639 122.792 120.300 -0.246 0.000 2.549 228 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 228 Y C 0.820 176.687 175.900 -0.055 0.000 1.053 228 Y CA -0.977 57.050 58.100 -0.122 0.000 1.105 228 Y CB 1.460 39.856 38.460 -0.107 0.000 1.258 228 Y HN 0.397 nan 8.280 nan 0.000 0.478 229 T N 2.897 117.537 114.554 0.143 0.000 2.814 229 T HA 0.191 4.541 4.350 0.000 0.000 0.297 229 T C 0.101 174.897 174.700 0.160 0.000 0.956 229 T CA -0.575 61.606 62.100 0.135 0.000 1.123 229 T CB 0.055 68.979 68.868 0.093 0.000 0.902 229 T HN 0.393 nan 8.240 nan 0.000 0.528 230 R N 3.687 124.281 120.500 0.157 0.000 2.288 230 R HA 0.199 4.540 4.340 0.000 0.000 0.330 230 R C 0.952 177.390 176.300 0.230 0.000 1.069 230 R CA -0.282 55.911 56.100 0.154 0.000 0.941 230 R CB 0.142 30.519 30.300 0.127 0.000 0.998 230 R HN 0.506 nan 8.270 nan 0.000 0.452 231 V N 3.509 123.538 119.914 0.192 0.000 2.407 231 V HA -0.281 3.839 4.120 0.000 0.000 0.248 231 V C 2.389 178.620 176.094 0.227 0.000 1.055 231 V CA 2.407 64.838 62.300 0.219 0.000 1.049 231 V CB -0.693 31.212 31.823 0.136 0.000 0.662 231 V HN 0.981 nan 8.190 nan 0.000 0.455 232 T N -1.868 112.819 114.554 0.221 0.000 2.759 232 T HA -0.334 4.016 4.350 0.000 0.000 0.269 232 T C 1.856 176.615 174.700 0.099 0.000 1.042 232 T CA 1.953 64.152 62.100 0.164 0.000 1.140 232 T CB -0.722 68.242 68.868 0.158 0.000 0.864 232 T HN 0.487 nan 8.240 nan 0.000 0.455 233 Y N 1.360 121.626 120.300 -0.055 0.000 2.315 233 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 233 Y C 1.044 176.680 175.900 -0.441 0.000 1.154 233 Y CA 0.675 58.614 58.100 -0.269 0.000 1.229 233 Y CB -0.269 37.953 38.460 -0.397 0.000 0.980 233 Y HN 0.303 nan 8.280 nan 0.000 0.540 234 Y N -1.060 119.382 120.300 0.237 0.000 2.636 234 Y HA 0.187 4.737 4.550 0.000 0.000 0.260 234 Y C 1.461 177.480 175.900 0.198 0.000 1.177 234 Y CA -0.478 57.764 58.100 0.236 0.000 1.209 234 Y CB -0.262 38.344 38.460 0.243 0.000 1.166 234 Y HN 0.021 nan 8.280 nan 0.000 0.531 235 L N -0.340 120.971 121.223 0.146 0.000 2.079 235 L HA -0.243 4.097 4.340 0.000 0.000 0.210 235 L C 1.614 178.488 176.870 0.007 0.000 1.081 235 L CA 1.442 56.275 54.840 -0.011 0.000 0.752 235 L CB -0.167 41.888 42.059 -0.007 0.000 0.896 235 L HN 0.199 nan 8.230 nan 0.000 0.433 236 D N -1.110 119.369 120.400 0.132 0.000 2.178 236 D HA -0.217 4.423 4.640 0.000 0.000 0.202 236 D C 1.757 178.198 176.300 0.235 0.000 0.974 236 D CA 0.988 55.090 54.000 0.171 0.000 0.841 236 D CB -0.206 40.668 40.800 0.123 0.000 0.953 236 D HN 0.445 nan 8.370 nan 0.000 0.478 237 W N 1.566 122.961 121.300 0.158 0.000 2.381 237 W HA -0.020 4.640 4.660 -0.000 0.000 0.301 237 W C 2.054 178.722 176.519 0.248 0.000 1.205 237 W CA 0.833 58.317 57.345 0.232 0.000 1.285 237 W CB -0.368 29.332 29.460 0.399 0.000 1.133 237 W HN -0.171 nan 8.180 nan 0.000 0.521 238 I N -0.467 120.252 120.570 0.248 0.000 2.179 238 I HA -0.340 3.830 4.170 0.000 0.000 0.242 238 I C 1.992 178.014 176.117 -0.159 0.000 1.088 238 I CA 1.755 63.025 61.300 -0.049 0.000 1.357 238 I CB -0.731 37.253 38.000 -0.026 0.000 1.051 238 I HN 0.009 nan 8.210 nan 0.000 0.409 239 H N -1.900 117.142 119.070 -0.046 0.000 2.559 239 H HA -0.158 4.398 4.556 0.000 0.000 0.273 239 H C 1.784 176.994 175.328 -0.197 0.000 1.000 239 H CA 0.366 56.343 56.048 -0.118 0.000 1.195 239 H CB 0.018 29.754 29.762 -0.042 0.000 1.368 239 H HN 0.359 nan 8.280 nan 0.000 0.592 240 H N -0.841 118.081 119.070 -0.247 0.000 2.529 240 H HA -0.074 4.482 4.556 0.000 0.000 0.277 240 H C 0.745 175.619 175.328 -0.756 0.000 0.999 240 H CA 1.234 56.991 56.048 -0.486 0.000 1.256 240 H CB 0.275 29.664 29.762 -0.622 0.000 1.402 240 H HN 0.357 nan 8.280 nan 0.000 0.566 241 Y N -1.766 118.225 120.300 -0.516 0.000 2.664 241 Y HA 0.249 4.799 4.550 0.000 0.000 0.278 241 Y C 0.614 175.950 175.900 -0.940 0.000 1.130 241 Y CA -0.054 57.620 58.100 -0.710 0.000 1.260 241 Y CB 0.639 38.580 38.460 -0.864 0.000 1.369 241 Y HN -0.143 nan 8.280 nan 0.000 0.499 242 V N 4.011 123.448 119.914 -0.796 0.000 2.432 242 V HA 0.222 4.342 4.120 0.000 0.000 0.271 242 V C -2.130 173.704 176.094 -0.433 0.000 1.046 242 V CA -2.050 59.687 62.300 -0.939 0.000 0.945 242 V CB 0.545 31.937 31.823 -0.719 0.000 0.992 242 V HN -0.019 nan 8.190 nan 0.000 0.471 243 P HA 0.106 nan 4.420 nan 0.000 0.270 243 P C -0.297 176.990 177.300 -0.022 0.000 1.227 243 P CA -0.220 62.785 63.100 -0.159 0.000 0.788 243 P CB 0.482 32.143 31.700 -0.065 0.000 0.926 244 K N 0.000 120.389 120.400 -0.018 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 244 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543