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 1nu9_1_D DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEGRIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETWKG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.105 174.090 0.026 0.000 1.270 1 c CA 0.000 56.351 56.329 0.037 0.000 1.963 1 c CB 0.000 42.466 42.510 -0.074 0.000 2.134 2 G N 1.167 109.985 108.800 0.030 0.000 2.184 2 G HA2 -0.203 3.759 3.960 0.002 0.000 0.264 2 G HA3 -0.203 3.759 3.960 0.002 0.000 0.264 2 G C -0.249 174.806 174.900 0.259 0.000 0.975 2 G CA 0.713 45.802 45.100 -0.018 0.000 0.642 2 G HN 1.365 nan 8.290 nan 0.000 0.536 3 L N 1.019 122.361 121.223 0.199 0.000 2.280 3 L HA 0.517 4.858 4.340 0.002 0.000 0.287 3 L C 0.795 177.629 176.870 -0.060 0.000 1.023 3 L CA -0.886 54.030 54.840 0.126 0.000 0.819 3 L CB 1.265 43.361 42.059 0.061 0.000 1.212 3 L HN 0.081 nan 8.230 nan 0.000 0.420 4 R N 3.972 124.522 120.500 0.083 0.000 2.340 4 R HA 0.197 4.539 4.340 0.002 0.000 0.300 4 R C -1.635 174.587 176.300 -0.131 0.000 1.069 4 R CA -1.599 54.465 56.100 -0.060 0.000 0.984 4 R CB 0.867 31.224 30.300 0.095 0.000 1.003 4 R HN 0.311 nan 8.270 nan 0.000 0.459 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 0.670 177.830 177.300 -0.233 0.000 1.153 5 P CA 1.074 64.047 63.100 -0.212 0.000 0.858 5 P CB 0.256 31.828 31.700 -0.213 0.000 0.789 6 L N -3.709 117.337 121.223 -0.295 0.000 2.591 6 L HA 0.156 4.498 4.340 0.002 0.000 0.228 6 L C 1.224 177.532 176.870 -0.937 0.000 1.133 6 L CA 1.130 55.642 54.840 -0.547 0.000 0.880 6 L CB -0.896 40.801 42.059 -0.603 0.000 1.033 6 L HN -0.090 nan 8.230 nan 0.000 0.450 7 F N -1.496 118.397 119.950 -0.096 0.000 1.997 7 F HA 0.158 4.686 4.527 0.002 0.000 0.217 7 F C 2.103 177.901 175.800 -0.003 0.000 1.228 7 F CA -0.291 57.690 58.000 -0.033 0.000 1.297 7 F CB -0.428 38.571 39.000 -0.002 0.000 1.821 7 F HN -0.267 nan 8.300 nan 0.000 0.270 8 E N 1.233 121.575 120.200 0.237 0.000 2.048 8 E HA -0.219 4.132 4.350 0.002 0.000 0.202 8 E C 1.628 178.257 176.600 0.049 0.000 1.021 8 E CA 1.863 58.345 56.400 0.137 0.000 0.825 8 E CB -0.378 29.411 29.700 0.149 0.000 0.756 8 E HN 0.239 nan 8.360 nan 0.000 0.454 9 K N 0.130 120.535 120.400 0.009 0.000 2.589 9 K HA -0.103 4.219 4.320 0.002 0.000 0.195 9 K C 1.076 177.654 176.600 -0.037 0.000 1.040 9 K CA 0.797 57.072 56.287 -0.021 0.000 0.950 9 K CB 0.037 32.508 32.500 -0.048 0.000 0.781 9 K HN 0.030 nan 8.250 nan 0.000 0.486 10 K N -0.576 119.795 120.400 -0.048 0.000 2.438 10 K HA 0.125 4.446 4.320 0.002 0.000 0.206 10 K C -0.253 176.325 176.600 -0.038 0.000 1.081 10 K CA 0.019 56.266 56.287 -0.068 0.000 1.053 10 K CB 1.072 33.489 32.500 -0.138 0.000 0.908 10 K HN -0.135 nan 8.250 nan 0.000 0.556 11 S N 1.062 116.761 115.700 -0.001 0.000 3.698 11 S HA -0.143 4.329 4.470 0.002 0.000 0.338 11 S C -0.365 174.253 174.600 0.029 0.000 1.089 11 S CA 0.517 58.729 58.200 0.019 0.000 0.991 11 S CB -1.376 61.827 63.200 0.006 0.000 0.909 11 S HN 0.285 nan 8.310 nan 0.000 0.485 12 L N 0.570 121.822 121.223 0.049 0.000 2.365 12 L HA 0.541 4.882 4.340 0.002 0.000 0.273 12 L C 0.920 177.943 176.870 0.255 0.000 1.000 12 L CA -0.772 54.117 54.840 0.081 0.000 0.819 12 L CB 1.513 43.542 42.059 -0.051 0.000 1.284 12 L HN 0.206 nan 8.230 nan 0.000 0.418 13 E N 1.243 121.584 120.200 0.235 0.000 3.319 13 E HA 0.552 4.904 4.350 0.002 0.000 0.355 13 E C 0.692 177.451 176.600 0.265 0.000 0.486 13 E CA -0.062 56.480 56.400 0.238 0.000 2.305 13 E CB 0.521 30.295 29.700 0.123 0.000 2.119 13 E HN 0.798 nan 8.360 nan 0.000 0.464 14 G N 0.838 109.623 108.800 -0.024 0.000 2.211 14 G HA2 -0.303 3.658 3.960 0.002 0.000 0.201 14 G HA3 -0.303 3.658 3.960 0.002 0.000 0.201 14 G C 0.071 174.950 174.900 -0.036 0.000 0.997 14 G CA 0.087 45.173 45.100 -0.024 0.000 0.652 14 G HN 0.432 nan 8.290 nan 0.000 0.500 15 R N -0.244 120.220 120.500 -0.060 0.000 3.034 15 R HA -0.109 4.233 4.340 0.002 0.000 0.237 15 R C 0.533 176.797 176.300 -0.060 0.000 0.861 15 R CA 1.093 57.139 56.100 -0.091 0.000 0.588 15 R CB -2.431 27.817 30.300 -0.087 0.000 1.035 15 R HN 1.508 nan 8.270 nan 0.000 0.488 16 I N -1.487 119.059 120.570 -0.040 0.000 8.102 16 I HA -0.267 3.904 4.170 0.002 0.000 0.126 16 I C 0.410 176.520 176.117 -0.011 0.000 1.850 16 I CA 0.767 62.058 61.300 -0.016 0.000 2.038 16 I CB -0.302 37.691 38.000 -0.012 0.000 3.769 16 I HN 0.274 nan 8.210 nan 0.000 0.169 17 V N 3.572 123.483 119.914 -0.004 0.000 3.382 17 V HA 0.293 4.415 4.120 0.002 0.000 0.296 17 V C 0.359 176.455 176.094 0.002 0.000 1.529 17 V CA 0.126 62.424 62.300 -0.002 0.000 1.048 17 V CB 0.761 32.582 31.823 -0.003 0.000 0.878 17 V HN 0.620 nan 8.190 nan 0.000 0.442 18 E N 1.005 121.207 120.200 0.003 0.000 2.288 18 E HA 0.560 4.911 4.350 0.002 0.000 0.268 18 E C 0.173 176.775 176.600 0.003 0.000 0.885 18 E CA -0.138 56.265 56.400 0.004 0.000 0.767 18 E CB 2.573 32.275 29.700 0.004 0.000 1.220 18 E HN 0.257 nan 8.360 nan 0.000 0.427 19 G N 0.273 109.076 108.800 0.004 0.000 2.664 19 G HA2 0.091 4.052 3.960 0.002 0.000 0.242 19 G HA3 0.091 4.052 3.960 0.002 0.000 0.242 19 G C 0.839 175.736 174.900 -0.005 0.000 1.225 19 G CA 0.221 45.323 45.100 0.004 0.000 0.849 19 G HN 0.429 nan 8.290 nan 0.000 0.581 20 S N -0.547 115.149 115.700 -0.007 0.000 2.524 20 S HA 0.058 4.529 4.470 0.002 0.000 0.216 20 S C 0.274 174.851 174.600 -0.039 0.000 0.987 20 S CA -0.107 58.081 58.200 -0.021 0.000 0.909 20 S CB 0.194 63.386 63.200 -0.012 0.000 0.781 20 S HN 0.447 nan 8.310 nan 0.000 0.521 21 D N 3.157 123.543 120.400 -0.024 0.000 2.417 21 D HA 0.537 5.178 4.640 0.002 0.000 0.250 21 D C 0.325 176.614 176.300 -0.018 0.000 1.166 21 D CA 0.342 54.327 54.000 -0.025 0.000 0.881 21 D CB 1.014 41.822 40.800 0.013 0.000 1.164 21 D HN 0.472 nan 8.370 nan 0.000 0.467 22 A N 3.078 125.873 122.820 -0.042 0.000 2.466 22 A HA 0.109 4.431 4.320 0.002 0.000 0.238 22 A C 0.568 178.211 177.584 0.097 0.000 1.074 22 A CA -0.149 51.871 52.037 -0.029 0.000 0.774 22 A CB 0.236 19.182 19.000 -0.089 0.000 1.015 22 A HN 0.580 nan 8.150 nan 0.000 0.498 23 E N 0.193 120.400 120.200 0.011 0.000 2.343 23 E HA 0.297 4.648 4.350 0.002 0.000 0.269 23 E C -0.684 175.939 176.600 0.038 0.000 1.047 23 E CA -0.514 55.921 56.400 0.058 0.000 0.874 23 E CB 0.660 30.407 29.700 0.078 0.000 1.033 23 E HN 0.493 nan 8.360 nan 0.000 0.409 24 I N 2.528 123.054 120.570 -0.073 0.000 2.742 24 I HA -0.021 4.150 4.170 0.002 0.000 0.287 24 I C 1.392 177.532 176.117 0.039 0.000 1.186 24 I CA 1.554 62.721 61.300 -0.222 0.000 1.417 24 I CB -0.046 37.804 38.000 -0.250 0.000 1.377 24 I HN 0.824 nan 8.210 nan 0.000 0.556 25 G N 5.144 113.969 108.800 0.042 0.000 2.159 25 G HA2 -0.351 3.610 3.960 0.002 0.000 0.256 25 G HA3 -0.351 3.610 3.960 0.002 0.000 0.256 25 G C 0.942 175.840 174.900 -0.002 0.000 0.977 25 G CA 0.500 45.614 45.100 0.023 0.000 0.652 25 G HN 0.748 nan 8.290 nan 0.000 0.531 26 M N -0.762 118.775 119.600 -0.106 0.000 2.557 26 M HA 0.469 4.950 4.480 0.002 0.000 0.259 26 M C 1.080 176.963 176.300 -0.694 0.000 1.086 26 M CA 1.916 56.925 55.300 -0.484 0.000 1.096 26 M CB 0.400 32.651 32.600 -0.582 0.000 1.424 26 M HN 0.391 nan 8.290 nan 0.000 0.488 27 S N 1.572 116.863 115.700 -0.682 0.000 2.407 27 S HA 0.360 4.831 4.470 0.002 0.000 0.166 27 S C -2.019 171.972 174.600 -1.015 0.000 1.445 27 S CA -1.176 56.383 58.200 -1.069 0.000 1.260 27 S CB 0.604 63.428 63.200 -0.627 0.000 1.401 27 S HN 0.254 nan 8.310 nan 0.000 0.379 28 P HA 0.004 nan 4.420 nan 0.000 0.231 28 P C 0.528 177.675 177.300 -0.255 0.000 1.158 28 P CA 0.498 63.312 63.100 -0.476 0.000 0.763 28 P CB -0.397 31.108 31.700 -0.325 0.000 0.805 29 W N -1.290 120.019 121.300 0.016 0.000 3.316 29 W HA 0.492 5.154 4.660 0.002 0.000 0.327 29 W C 0.460 177.022 176.519 0.071 0.000 1.232 29 W CA -0.808 56.560 57.345 0.037 0.000 1.805 29 W CB -1.296 28.176 29.460 0.020 0.000 1.090 29 W HN -0.169 nan 8.180 nan 0.000 0.654 30 Q N 2.103 121.912 119.800 0.015 0.000 2.289 30 Q HA 0.339 4.680 4.340 0.002 0.000 0.273 30 Q C -0.705 175.440 176.000 0.242 0.000 1.029 30 Q CA 0.226 56.105 55.803 0.125 0.000 0.896 30 Q CB 0.952 29.687 28.738 -0.005 0.000 1.182 30 Q HN 0.129 nan 8.270 nan 0.000 0.385 31 V N 5.036 125.122 119.914 0.285 0.000 2.735 31 V HA 0.437 4.558 4.120 0.002 0.000 0.310 31 V C -0.457 175.820 176.094 0.305 0.000 1.061 31 V CA -0.845 61.616 62.300 0.269 0.000 0.913 31 V CB 1.954 33.908 31.823 0.219 0.000 1.005 31 V HN 0.870 nan 8.190 nan 0.000 0.428 32 M N 4.301 124.038 119.600 0.228 0.000 2.180 32 M HA 0.540 5.021 4.480 0.002 0.000 0.350 32 M C -1.321 175.075 176.300 0.160 0.000 1.125 32 M CA -0.888 54.518 55.300 0.177 0.000 1.031 32 M CB 1.293 33.856 32.600 -0.062 0.000 1.623 32 M HN 0.607 nan 8.290 nan 0.000 0.451 33 L N 6.356 127.685 121.223 0.176 0.000 2.261 33 L HA 0.459 4.801 4.340 0.002 0.000 0.289 33 L C -1.838 175.147 176.870 0.192 0.000 1.059 33 L CA 0.262 55.194 54.840 0.152 0.000 0.816 33 L CB 0.405 42.528 42.059 0.106 0.000 1.191 33 L HN 0.578 nan 8.230 nan 0.000 0.431 34 F N 5.144 125.092 119.950 -0.003 0.000 2.444 34 F HA 0.589 5.117 4.527 0.002 0.000 0.342 34 F C 0.478 176.267 175.800 -0.018 0.000 1.121 34 F CA -0.626 57.362 58.000 -0.020 0.000 0.997 34 F CB 1.041 40.020 39.000 -0.035 0.000 1.130 34 F HN 0.657 nan 8.300 nan 0.000 0.454 35 R N 2.355 122.644 120.500 -0.351 0.000 2.611 35 R HA 0.417 4.758 4.340 0.002 0.000 0.243 35 R C -0.342 175.814 176.300 -0.239 0.000 1.260 35 R CA -0.386 55.575 56.100 -0.231 0.000 1.095 35 R CB 0.319 30.475 30.300 -0.239 0.000 1.259 35 R HN 0.545 nan 8.270 nan 0.000 0.575 36 S N 1.311 116.980 115.700 -0.051 0.000 2.509 36 S HA 0.186 4.657 4.470 0.002 0.000 0.287 36 S C -1.826 172.736 174.600 -0.064 0.000 1.248 36 S CA -1.315 56.856 58.200 -0.050 0.000 1.089 36 S CB -0.088 63.097 63.200 -0.025 0.000 0.900 36 S HN 0.507 nan 8.310 nan 0.000 0.496 37 P HA 0.136 nan 4.420 nan 0.000 0.275 37 P C -0.713 176.507 177.300 -0.134 0.000 1.227 37 P CA -0.449 62.606 63.100 -0.075 0.000 0.781 37 P CB 0.394 32.056 31.700 -0.063 0.000 0.906 38 Q N 1.428 121.160 119.800 -0.114 0.000 2.398 38 Q HA -0.018 4.324 4.340 0.002 0.000 0.329 38 Q C 0.156 175.913 176.000 -0.405 0.000 1.079 38 Q CA 1.275 56.943 55.803 -0.225 0.000 1.041 38 Q CB 0.249 29.014 28.738 0.044 0.000 1.084 38 Q HN 0.479 nan 8.270 nan 0.000 0.386 39 E N 2.567 122.234 120.200 -0.889 0.000 2.397 39 E HA 0.082 4.433 4.350 0.002 0.000 0.293 39 E C -1.598 174.538 176.600 -0.774 0.000 0.930 39 E CA -0.626 55.405 56.400 -0.615 0.000 0.793 39 E CB 1.094 30.600 29.700 -0.322 0.000 1.259 39 E HN 0.413 nan 8.360 nan 0.000 0.406 40 L N 7.266 128.294 121.223 -0.326 0.000 2.485 40 L HA 0.157 4.498 4.340 0.002 0.000 0.279 40 L C 0.077 176.923 176.870 -0.040 0.000 1.124 40 L CA 0.648 55.472 54.840 -0.025 0.000 0.888 40 L CB -0.058 42.066 42.059 0.108 0.000 1.217 40 L HN 0.897 nan 8.230 nan 0.000 0.464 41 L N 4.692 125.892 121.223 -0.039 0.000 2.168 41 L HA 0.094 4.435 4.340 0.002 0.000 0.203 41 L C 0.781 177.677 176.870 0.044 0.000 1.078 41 L CA 0.576 55.406 54.840 -0.016 0.000 0.780 41 L CB 0.025 42.062 42.059 -0.036 0.000 0.939 41 L HN 0.628 nan 8.230 nan 0.000 0.451 42 c N -2.344 116.306 118.600 0.083 0.000 3.249 42 c HA 0.611 5.182 4.570 0.002 0.000 0.350 42 c C 0.285 174.473 174.090 0.164 0.000 1.431 42 c CA -0.930 55.461 56.329 0.102 0.000 1.209 42 c CB 0.964 43.496 42.510 0.037 0.000 1.546 42 c HN 0.409 nan 8.230 nan 0.000 0.450 43 G N -0.192 108.711 108.800 0.172 0.000 2.601 43 G HA2 0.937 4.898 3.960 0.002 0.000 0.317 43 G HA3 0.937 4.898 3.960 0.002 0.000 0.317 43 G C -0.767 174.241 174.900 0.181 0.000 1.246 43 G CA 0.340 45.575 45.100 0.224 0.000 1.012 43 G HN 1.677 nan 8.290 nan 0.000 0.494 44 A N -1.059 121.886 122.820 0.209 0.000 2.467 44 A HA 0.859 5.180 4.320 0.002 0.000 0.301 44 A C -0.505 177.218 177.584 0.232 0.000 1.126 44 A CA 0.189 52.344 52.037 0.197 0.000 0.632 44 A CB 0.960 20.069 19.000 0.181 0.000 1.331 44 A HN 2.118 nan 8.150 nan 0.000 0.482 45 S N -0.338 115.503 115.700 0.236 0.000 2.546 45 S HA 0.704 5.175 4.470 0.002 0.000 0.274 45 S C -1.106 173.648 174.600 0.256 0.000 1.121 45 S CA -0.663 57.700 58.200 0.272 0.000 0.887 45 S CB 1.551 64.906 63.200 0.259 0.000 1.094 45 S HN 1.207 nan 8.310 nan 0.000 0.474 46 L N 3.634 125.028 121.223 0.285 0.000 2.260 46 L HA 0.448 4.790 4.340 0.002 0.000 0.289 46 L C 0.515 177.512 176.870 0.212 0.000 1.057 46 L CA -0.531 54.461 54.840 0.255 0.000 0.811 46 L CB 0.748 42.960 42.059 0.255 0.000 1.184 46 L HN 0.990 nan 8.230 nan 0.000 0.429 47 I N 1.174 121.871 120.570 0.212 0.000 4.018 47 I HA 0.233 4.404 4.170 0.002 0.000 0.337 47 I C 0.325 176.550 176.117 0.179 0.000 1.327 47 I CA -0.081 61.312 61.300 0.155 0.000 1.100 47 I CB 0.471 38.554 38.000 0.139 0.000 1.025 47 I HN 0.550 nan 8.210 nan 0.000 0.396 48 S N 0.418 116.278 115.700 0.267 0.000 2.656 48 S HA 0.131 4.602 4.470 0.002 0.000 0.265 48 S C -0.235 174.609 174.600 0.408 0.000 1.132 48 S CA -0.060 58.341 58.200 0.335 0.000 0.819 48 S CB 0.798 64.196 63.200 0.330 0.000 1.119 48 S HN 0.260 nan 8.310 nan 0.000 0.476 49 D N -0.529 120.088 120.400 0.362 0.000 2.378 49 D HA 0.074 4.716 4.640 0.002 0.000 0.227 49 D C 0.969 177.314 176.300 0.075 0.000 1.012 49 D CA 0.509 54.602 54.000 0.154 0.000 0.905 49 D CB -0.086 40.571 40.800 -0.240 0.000 0.895 49 D HN 0.472 nan 8.370 nan 0.000 0.532 50 R N -1.727 118.830 120.500 0.095 0.000 2.555 50 R HA 0.263 4.604 4.340 0.002 0.000 0.312 50 R C -1.244 174.872 176.300 -0.308 0.000 0.938 50 R CA -0.257 55.766 56.100 -0.129 0.000 1.112 50 R CB 0.303 30.477 30.300 -0.210 0.000 1.535 50 R HN 0.051 nan 8.270 nan 0.000 0.525 51 W N -0.124 121.241 121.300 0.109 0.000 2.702 51 W HA 0.638 5.299 4.660 0.002 0.000 0.331 51 W C -0.940 175.653 176.519 0.124 0.000 1.049 51 W CA -0.850 56.560 57.345 0.108 0.000 1.230 51 W CB 2.083 31.591 29.460 0.080 0.000 1.408 51 W HN -0.383 nan 8.180 nan 0.000 0.492 52 V N 4.378 124.523 119.914 0.385 0.000 2.588 52 V HA 0.443 4.564 4.120 0.002 0.000 0.304 52 V C -0.950 175.325 176.094 0.302 0.000 1.042 52 V CA -1.032 61.441 62.300 0.289 0.000 0.877 52 V CB 1.635 33.584 31.823 0.210 0.000 0.996 52 V HN 0.363 nan 8.190 nan 0.000 0.425 53 L N 4.247 125.626 121.223 0.260 0.000 2.325 53 L HA 0.903 5.244 4.340 0.002 0.000 0.278 53 L C 0.017 177.013 176.870 0.210 0.000 1.023 53 L CA 0.924 55.911 54.840 0.246 0.000 0.811 53 L CB 1.927 44.122 42.059 0.226 0.000 1.249 53 L HN 0.880 nan 8.230 nan 0.000 0.431 54 T N 2.569 117.237 114.554 0.190 0.000 2.645 54 T HA 0.798 5.149 4.350 0.002 0.000 0.300 54 T C -1.453 173.296 174.700 0.083 0.000 1.210 54 T CA -0.028 62.150 62.100 0.130 0.000 1.034 54 T CB 0.975 69.903 68.868 0.100 0.000 1.537 54 T HN 0.862 nan 8.240 nan 0.000 0.492 55 A N 0.545 123.360 122.820 -0.008 0.000 2.310 55 A HA 0.747 5.068 4.320 0.002 0.000 0.299 55 A C 1.481 178.954 177.584 -0.186 0.000 1.147 55 A CA 0.264 52.251 52.037 -0.083 0.000 0.818 55 A CB 0.382 19.274 19.000 -0.179 0.000 1.096 55 A HN 1.229 nan 8.150 nan 0.000 0.495 56 A N 1.221 123.883 122.820 -0.263 0.000 1.902 56 A HA -0.176 4.145 4.320 0.002 0.000 0.217 56 A C 1.820 179.160 177.584 -0.406 0.000 1.181 56 A CA 1.841 53.581 52.037 -0.494 0.000 0.623 56 A CB -1.103 17.210 19.000 -1.145 0.000 0.818 56 A HN 1.123 nan 8.150 nan 0.000 0.443 57 H N -1.559 117.372 119.070 -0.232 0.000 2.543 57 H HA -0.091 4.466 4.556 0.002 0.000 0.286 57 H C 1.647 176.991 175.328 0.026 0.000 1.037 57 H CA 1.383 57.460 56.048 0.048 0.000 1.250 57 H CB -0.693 29.181 29.762 0.187 0.000 1.373 57 H HN 0.428 nan 8.280 nan 0.000 0.580 58 c N 1.125 119.519 118.600 -0.344 0.000 2.481 58 c HA 0.241 4.812 4.570 0.002 0.000 0.275 58 c C 1.416 175.462 174.090 -0.073 0.000 1.419 58 c CA -0.224 55.986 56.329 -0.199 0.000 1.773 58 c CB -0.783 41.604 42.510 -0.205 0.000 1.862 58 c HN 0.343 nan 8.230 nan 0.000 0.530 59 L N 0.204 121.386 121.223 -0.068 0.000 2.332 59 L HA 0.473 4.814 4.340 0.002 0.000 0.269 59 L C 0.632 177.487 176.870 -0.025 0.000 1.016 59 L CA -0.111 54.705 54.840 -0.039 0.000 0.809 59 L CB 1.344 43.381 42.059 -0.036 0.000 1.280 59 L HN 0.095 nan 8.230 nan 0.000 0.447 60 T N -3.481 111.050 114.554 -0.038 0.000 2.948 60 T HA 0.290 4.641 4.350 0.002 0.000 0.285 60 T C 0.749 175.424 174.700 -0.042 0.000 1.019 60 T CA -0.637 61.437 62.100 -0.044 0.000 1.013 60 T CB 1.651 70.493 68.868 -0.043 0.000 1.117 60 T HN 0.549 nan 8.240 nan 0.000 0.533 61 E N 1.099 121.267 120.200 -0.054 0.000 2.086 61 E HA -0.209 4.142 4.350 0.002 0.000 0.205 61 E C 1.978 178.559 176.600 -0.032 0.000 1.027 61 E CA 2.090 58.461 56.400 -0.049 0.000 0.830 61 E CB -0.376 29.284 29.700 -0.067 0.000 0.751 61 E HN 0.652 nan 8.360 nan 0.000 0.456 62 N N 0.945 119.626 118.700 -0.031 0.000 2.453 62 N HA -0.121 4.620 4.740 0.002 0.000 0.183 62 N C 0.538 176.039 175.510 -0.016 0.000 1.041 62 N CA 0.958 53.995 53.050 -0.022 0.000 0.900 62 N CB -0.098 38.375 38.487 -0.024 0.000 0.961 62 N HN 0.213 nan 8.380 nan 0.000 0.443 63 D N 0.689 121.077 120.400 -0.020 0.000 2.312 63 D HA 0.048 4.690 4.640 0.002 0.000 0.211 63 D C 0.750 177.044 176.300 -0.009 0.000 0.964 63 D CA 0.553 54.541 54.000 -0.021 0.000 0.877 63 D CB 0.259 41.041 40.800 -0.030 0.000 0.924 63 D HN 0.320 nan 8.370 nan 0.000 0.515 64 L N -1.984 119.242 121.223 0.005 0.000 2.510 64 L HA 0.634 4.975 4.340 0.002 0.000 0.252 64 L C -1.090 175.814 176.870 0.056 0.000 1.091 64 L CA -1.476 53.385 54.840 0.035 0.000 0.888 64 L CB 0.911 42.987 42.059 0.029 0.000 1.507 64 L HN -0.233 nan 8.230 nan 0.000 0.407 65 L N -1.933 119.352 121.223 0.103 0.000 2.397 65 L HA 0.991 5.333 4.340 0.002 0.000 0.251 65 L C -1.008 175.926 176.870 0.108 0.000 1.064 65 L CA -1.016 53.876 54.840 0.087 0.000 0.859 65 L CB 1.703 43.806 42.059 0.074 0.000 1.468 65 L HN 0.383 nan 8.230 nan 0.000 0.411 66 V N 0.506 120.463 119.914 0.073 0.000 2.555 66 V HA 0.686 4.808 4.120 0.002 0.000 0.302 66 V C -0.538 175.583 176.094 0.044 0.000 1.038 66 V CA -0.481 61.866 62.300 0.078 0.000 0.887 66 V CB 1.959 33.830 31.823 0.080 0.000 0.991 66 V HN 0.764 nan 8.190 nan 0.000 0.434 67 R N 5.518 126.036 120.500 0.030 0.000 2.409 67 R HA 0.697 5.039 4.340 0.002 0.000 0.313 67 R C -1.284 175.036 176.300 0.033 0.000 0.953 67 R CA -0.493 55.595 56.100 -0.020 0.000 0.849 67 R CB 1.892 32.104 30.300 -0.146 0.000 1.171 67 R HN 0.553 nan 8.270 nan 0.000 0.458 68 I N 0.441 121.043 120.570 0.055 0.000 2.693 68 I HA 0.430 4.601 4.170 0.002 0.000 0.303 68 I C 1.056 177.228 176.117 0.093 0.000 1.025 68 I CA -0.615 60.747 61.300 0.104 0.000 1.086 68 I CB 2.069 40.145 38.000 0.127 0.000 1.268 68 I HN 0.886 nan 8.210 nan 0.000 0.440 69 G N 2.907 111.787 108.800 0.134 0.000 2.148 69 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 69 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 69 G C 0.153 175.123 174.900 0.117 0.000 0.981 69 G CA -0.158 45.026 45.100 0.139 0.000 0.670 69 G HN 0.597 nan 8.290 nan 0.000 0.528 70 K N -1.128 119.365 120.400 0.155 0.000 2.154 70 K HA 0.528 4.849 4.320 0.002 0.000 0.264 70 K C 0.837 177.680 176.600 0.405 0.000 1.008 70 K CA -0.319 56.062 56.287 0.156 0.000 0.937 70 K CB 1.046 33.525 32.500 -0.035 0.000 1.002 70 K HN 0.310 nan 8.250 nan 0.000 0.469 71 H N -0.280 118.916 119.070 0.210 0.000 2.143 71 H HA 0.139 4.696 4.556 0.002 0.000 0.238 71 H C -0.136 175.411 175.328 0.366 0.000 0.914 71 H CA 0.433 56.642 56.048 0.269 0.000 1.154 71 H CB 0.549 30.377 29.762 0.110 0.000 1.359 71 H HN 0.431 nan 8.280 nan 0.000 0.493 72 S N 0.331 116.095 115.700 0.107 0.000 2.480 72 S HA 0.254 4.725 4.470 0.002 0.000 0.286 72 S C 0.825 175.372 174.600 -0.087 0.000 1.180 72 S CA -0.690 57.525 58.200 0.026 0.000 1.075 72 S CB 0.800 64.006 63.200 0.011 0.000 0.996 72 S HN 0.593 nan 8.310 nan 0.000 0.487 73 R N 2.284 122.671 120.500 -0.189 0.000 2.310 73 R HA 0.096 4.437 4.340 0.002 0.000 0.202 73 R C 1.240 177.428 176.300 -0.186 0.000 0.933 73 R CA 1.016 56.876 56.100 -0.400 0.000 1.054 73 R CB -0.824 29.076 30.300 -0.668 0.000 0.985 73 R HN 0.611 nan 8.270 nan 0.000 0.489 74 T N -2.953 111.548 114.554 -0.088 0.000 3.107 74 T HA 0.286 4.637 4.350 0.002 0.000 0.249 74 T C 0.511 175.192 174.700 -0.031 0.000 1.096 74 T CA -0.413 61.663 62.100 -0.040 0.000 1.012 74 T CB 0.112 68.975 68.868 -0.008 0.000 0.977 74 T HN 0.012 nan 8.240 nan 0.000 0.527 75 R N -0.517 119.956 120.500 -0.046 0.000 2.739 75 R HA 0.424 4.765 4.340 0.002 0.000 0.271 75 R C -1.132 175.161 176.300 -0.012 0.000 1.010 75 R CA -0.866 55.226 56.100 -0.014 0.000 0.897 75 R CB 1.173 31.470 30.300 -0.005 0.000 1.236 75 R HN 0.206 nan 8.270 nan 0.000 0.466 76 Y N 2.286 122.521 120.300 -0.107 0.000 2.686 76 Y HA 0.091 4.642 4.550 0.002 0.000 0.460 76 Y C 1.637 177.480 175.900 -0.095 0.000 1.427 76 Y CA 0.825 58.852 58.100 -0.122 0.000 2.017 76 Y CB 0.498 38.893 38.460 -0.107 0.000 1.798 76 Y HN 0.690 nan 8.280 nan 0.000 0.652 77 R N -1.747 118.345 120.500 -0.679 0.000 2.771 77 R HA 0.205 4.546 4.340 0.002 0.000 0.177 77 R C 0.646 176.781 176.300 -0.274 0.000 0.937 77 R CA 0.291 56.085 56.100 -0.510 0.000 1.536 77 R CB -0.180 30.054 30.300 -0.109 0.000 1.696 77 R HN 0.399 nan 8.270 nan 0.000 0.550 78 N N 1.802 120.359 118.700 -0.238 0.000 2.463 78 N HA 0.086 4.827 4.740 0.002 0.000 0.181 78 N C 1.641 177.017 175.510 -0.223 0.000 1.078 78 N CA 1.437 54.379 53.050 -0.180 0.000 0.902 78 N CB 0.652 39.046 38.487 -0.156 0.000 0.970 78 N HN 0.591 nan 8.380 nan 0.000 0.451 79 I N -3.279 117.106 120.570 -0.307 0.000 4.774 79 I HA 0.299 4.471 4.170 0.002 0.000 0.330 79 I C 0.488 176.496 176.117 -0.182 0.000 1.287 79 I CA -0.262 60.843 61.300 -0.325 0.000 1.311 79 I CB 0.350 37.909 38.000 -0.735 0.000 1.315 79 I HN -0.251 nan 8.210 nan 0.000 0.459 80 E N 3.346 123.399 120.200 -0.244 0.000 2.383 80 E HA 0.205 4.556 4.350 0.002 0.000 0.264 80 E C -0.677 175.868 176.600 -0.092 0.000 1.050 80 E CA -0.243 56.044 56.400 -0.189 0.000 0.896 80 E CB 0.759 30.250 29.700 -0.348 0.000 0.982 80 E HN 0.060 nan 8.360 nan 0.000 0.424 81 K N 3.988 124.379 120.400 -0.015 0.000 2.507 81 K HA 0.349 4.670 4.320 0.002 0.000 0.251 81 K C -1.461 175.163 176.600 0.040 0.000 0.943 81 K CA -0.859 55.447 56.287 0.032 0.000 0.794 81 K CB 1.157 33.690 32.500 0.056 0.000 1.188 81 K HN 0.445 nan 8.250 nan 0.000 0.428 82 I N 1.700 122.302 120.570 0.052 0.000 2.377 82 I HA 0.287 4.458 4.170 0.002 0.000 0.293 82 I C -0.138 175.996 176.117 0.027 0.000 0.987 82 I CA 0.022 61.343 61.300 0.034 0.000 1.185 82 I CB 1.893 39.911 38.000 0.031 0.000 1.341 82 I HN 0.346 nan 8.210 nan 0.000 0.455 83 S N 6.669 122.383 115.700 0.025 0.000 2.521 83 S HA 0.686 5.157 4.470 0.002 0.000 0.295 83 S C -0.335 174.270 174.600 0.009 0.000 1.098 83 S CA -0.877 57.332 58.200 0.015 0.000 0.999 83 S CB 1.627 64.838 63.200 0.018 0.000 1.034 83 S HN 0.615 nan 8.310 nan 0.000 0.483 84 M N 1.790 121.387 119.600 -0.005 0.000 2.288 84 M HA 0.624 5.105 4.480 0.002 0.000 0.334 84 M C -1.350 174.936 176.300 -0.023 0.000 1.150 84 M CA -0.527 54.767 55.300 -0.009 0.000 1.118 84 M CB 0.116 32.707 32.600 -0.015 0.000 1.501 84 M HN 0.281 nan 8.290 nan 0.000 0.462 85 L N 2.320 123.528 121.223 -0.025 0.000 2.305 85 L HA 0.270 4.612 4.340 0.002 0.000 0.281 85 L C 1.206 178.036 176.870 -0.067 0.000 1.085 85 L CA 0.515 55.328 54.840 -0.045 0.000 0.813 85 L CB 0.873 42.912 42.059 -0.033 0.000 1.157 85 L HN 0.961 nan 8.230 nan 0.000 0.436 86 E N 1.870 122.014 120.200 -0.095 0.000 2.102 86 E HA 0.018 4.369 4.350 0.002 0.000 0.190 86 E C 0.112 176.640 176.600 -0.119 0.000 0.971 86 E CA 0.689 57.032 56.400 -0.095 0.000 0.821 86 E CB 0.555 30.193 29.700 -0.104 0.000 0.777 86 E HN 0.286 nan 8.360 nan 0.000 0.460 87 K N 0.311 120.616 120.400 -0.158 0.000 2.562 87 K HA 0.384 4.705 4.320 0.002 0.000 0.267 87 K C -1.616 174.788 176.600 -0.326 0.000 0.938 87 K CA -0.576 55.536 56.287 -0.291 0.000 0.840 87 K CB 1.616 33.871 32.500 -0.408 0.000 1.390 87 K HN 0.022 nan 8.250 nan 0.000 0.428 88 I N 3.290 123.615 120.570 -0.408 0.000 2.378 88 I HA 0.325 4.497 4.170 0.002 0.000 0.291 88 I C -0.923 174.964 176.117 -0.383 0.000 0.992 88 I CA -0.875 60.284 61.300 -0.234 0.000 1.154 88 I CB 0.996 38.931 38.000 -0.109 0.000 1.315 88 I HN 0.412 nan 8.210 nan 0.000 0.448 89 Y N 6.697 127.095 120.300 0.163 0.000 2.447 89 Y HA 0.493 5.044 4.550 0.002 0.000 0.325 89 Y C -0.010 176.122 175.900 0.387 0.000 0.976 89 Y CA -0.537 57.701 58.100 0.230 0.000 1.280 89 Y CB 0.937 39.518 38.460 0.201 0.000 1.104 89 Y HN 0.341 nan 8.280 nan 0.000 0.486 90 I N 3.262 124.045 120.570 0.355 0.000 2.396 90 I HA 0.126 4.297 4.170 0.002 0.000 0.292 90 I C 0.556 176.765 176.117 0.153 0.000 0.999 90 I CA -0.817 60.610 61.300 0.211 0.000 1.310 90 I CB 0.675 38.743 38.000 0.112 0.000 1.404 90 I HN 0.560 nan 8.210 nan 0.000 0.496 91 H N 8.732 127.600 119.070 -0.336 0.000 3.125 91 H HA 0.011 4.568 4.556 0.002 0.000 0.310 91 H C -1.598 173.629 175.328 -0.168 0.000 0.980 91 H CA -0.996 54.627 56.048 -0.707 0.000 1.422 91 H CB 1.160 30.368 29.762 -0.923 0.000 1.432 91 H HN 0.369 nan 8.280 nan 0.000 0.577 92 P HA -0.092 nan 4.420 nan 0.000 0.222 92 P C 0.405 177.829 177.300 0.207 0.000 1.147 92 P CA 1.155 64.329 63.100 0.123 0.000 0.790 92 P CB 0.296 32.047 31.700 0.085 0.000 0.780 93 R N -1.050 119.683 120.500 0.389 0.000 2.696 93 R HA 0.147 4.488 4.340 0.002 0.000 0.355 93 R C -0.023 176.305 176.300 0.047 0.000 1.138 93 R CA -0.714 55.482 56.100 0.160 0.000 1.059 93 R CB -0.371 29.994 30.300 0.109 0.000 1.380 93 R HN 0.122 nan 8.270 nan 0.000 0.578 94 Y N 1.527 121.824 120.300 -0.006 0.000 2.496 94 Y HA 0.085 4.636 4.550 0.002 0.000 0.334 94 Y C -0.080 175.796 175.900 -0.040 0.000 1.080 94 Y CA -0.986 57.091 58.100 -0.038 0.000 1.355 94 Y CB 0.321 38.821 38.460 0.067 0.000 1.193 94 Y HN -0.060 nan 8.280 nan 0.000 0.523 95 N N 8.441 126.956 118.700 -0.308 0.000 3.105 95 N HA 0.029 4.771 4.740 0.002 0.000 0.256 95 N C -0.180 174.935 175.510 -0.658 0.000 1.174 95 N CA -0.622 52.123 53.050 -0.509 0.000 1.030 95 N CB -0.250 38.046 38.487 -0.319 0.000 1.305 95 N HN 0.837 nan 8.380 nan 0.000 0.509 96 W N 2.940 123.703 121.300 -0.895 0.000 2.888 96 W HA 0.138 4.799 4.660 0.001 0.000 0.412 96 W C 0.801 177.104 176.519 -0.360 0.000 0.916 96 W CA -0.553 56.370 57.345 -0.703 0.000 2.070 96 W CB -0.838 28.192 29.460 -0.717 0.000 0.838 96 W HN 0.509 nan 8.180 nan 0.000 0.717 97 E N 2.770 122.750 120.200 -0.366 0.000 2.689 97 E HA -0.398 3.954 4.350 0.002 0.000 0.247 97 E C 1.002 177.406 176.600 -0.326 0.000 1.031 97 E CA 3.276 59.494 56.400 -0.303 0.000 1.400 97 E CB -0.380 29.146 29.700 -0.289 0.000 1.296 97 E HN 0.534 nan 8.360 nan 0.000 0.475 98 N N -1.799 116.688 118.700 -0.356 0.000 2.193 98 N HA 0.082 4.824 4.740 0.002 0.000 0.236 98 N C 0.124 175.345 175.510 -0.482 0.000 1.347 98 N CA 0.462 53.221 53.050 -0.485 0.000 0.812 98 N CB -0.195 38.072 38.487 -0.367 0.000 1.297 98 N HN 0.321 nan 8.380 nan 0.000 0.499 99 L N -0.356 120.685 121.223 -0.303 0.000 4.040 99 L HA -0.237 4.105 4.340 0.002 0.000 0.410 99 L C -0.487 176.417 176.870 0.057 0.000 1.187 99 L CA 0.854 55.653 54.840 -0.068 0.000 0.956 99 L CB -1.583 40.417 42.059 -0.098 0.000 2.022 99 L HN 0.285 nan 8.230 nan 0.000 0.897 100 D N 1.788 122.165 120.400 -0.039 0.000 2.493 100 D HA 0.119 4.761 4.640 0.002 0.000 0.240 100 D C 0.916 177.233 176.300 0.028 0.000 1.142 100 D CA 0.538 54.538 54.000 0.000 0.000 0.872 100 D CB 0.414 41.172 40.800 -0.070 0.000 1.173 100 D HN 0.212 nan 8.370 nan 0.000 0.467 101 R N 1.900 122.402 120.500 0.003 0.000 3.261 101 R HA -0.202 4.139 4.340 0.002 0.000 0.257 101 R C -0.805 175.507 176.300 0.019 0.000 1.014 101 R CA 0.427 56.457 56.100 -0.117 0.000 0.681 101 R CB -1.778 28.259 30.300 -0.438 0.000 1.155 101 R HN 0.452 nan 8.270 nan 0.000 0.424 102 D N 1.529 122.002 120.400 0.122 0.000 2.508 102 D HA 0.381 5.022 4.640 0.002 0.000 0.224 102 D C -0.143 176.161 176.300 0.006 0.000 1.171 102 D CA 0.058 54.124 54.000 0.109 0.000 1.006 102 D CB 0.145 41.117 40.800 0.286 0.000 1.073 102 D HN 0.409 nan 8.370 nan 0.000 0.513 103 I N 1.037 121.543 120.570 -0.107 0.000 2.841 103 I HA 0.696 4.868 4.170 0.002 0.000 0.298 103 I C -1.889 174.218 176.117 -0.017 0.000 1.304 103 I CA -0.618 60.677 61.300 -0.009 0.000 1.019 103 I CB 1.805 39.847 38.000 0.070 0.000 1.282 103 I HN 0.292 nan 8.210 nan 0.000 0.432 104 A N 6.697 129.624 122.820 0.179 0.000 2.604 104 A HA 0.776 5.097 4.320 0.002 0.000 0.295 104 A C -2.186 175.655 177.584 0.429 0.000 1.067 104 A CA -0.506 51.721 52.037 0.318 0.000 0.683 104 A CB 1.646 20.721 19.000 0.126 0.000 1.281 104 A HN 0.619 nan 8.150 nan 0.000 0.407 105 L N 1.206 122.755 121.223 0.543 0.000 2.342 105 L HA 0.720 5.061 4.340 0.002 0.000 0.271 105 L C -0.432 176.735 176.870 0.494 0.000 1.008 105 L CA -0.380 54.747 54.840 0.479 0.000 0.818 105 L CB 2.016 44.291 42.059 0.359 0.000 1.296 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 3.375 123.246 119.600 0.451 0.000 2.197 106 M HA 0.364 4.845 4.480 0.002 0.000 0.301 106 M C -0.823 175.568 176.300 0.152 0.000 0.987 106 M CA -0.471 54.989 55.300 0.268 0.000 0.921 106 M CB 2.261 34.954 32.600 0.156 0.000 1.569 106 M HN 0.360 nan 8.290 nan 0.000 0.431 107 K N 4.339 124.689 120.400 -0.083 0.000 2.227 107 K HA 0.570 4.891 4.320 0.002 0.000 0.280 107 K C -1.027 175.370 176.600 -0.338 0.000 1.041 107 K CA -0.441 55.474 56.287 -0.620 0.000 0.905 107 K CB 0.937 32.917 32.500 -0.868 0.000 1.068 107 K HN 0.723 nan 8.250 nan 0.000 0.470 108 L N 4.198 125.225 121.223 -0.328 0.000 2.453 108 L HA 0.114 4.455 4.340 0.002 0.000 0.261 108 L C 1.632 178.401 176.870 -0.168 0.000 1.179 108 L CA -0.529 54.207 54.840 -0.173 0.000 0.813 108 L CB 0.561 42.551 42.059 -0.114 0.000 1.110 108 L HN 0.652 nan 8.230 nan 0.000 0.466 109 K N 1.297 121.635 120.400 -0.102 0.000 2.062 109 K HA -0.041 4.281 4.320 0.002 0.000 0.205 109 K C 0.295 176.850 176.600 -0.076 0.000 1.051 109 K CA 1.262 57.500 56.287 -0.082 0.000 0.941 109 K CB 0.072 32.540 32.500 -0.053 0.000 0.719 109 K HN 0.605 nan 8.250 nan 0.000 0.440 110 K N 0.774 121.133 120.400 -0.068 0.000 2.443 110 K HA 0.417 4.738 4.320 0.002 0.000 0.251 110 K C -2.860 173.700 176.600 -0.066 0.000 0.972 110 K CA -1.996 54.256 56.287 -0.059 0.000 0.833 110 K CB 1.953 34.428 32.500 -0.041 0.000 1.317 110 K HN -0.265 nan 8.250 nan 0.000 0.441 111 P HA -0.004 nan 4.420 nan 0.000 0.271 111 P C -0.087 177.173 177.300 -0.067 0.000 1.218 111 P CA -0.512 62.543 63.100 -0.076 0.000 0.780 111 P CB 1.007 32.651 31.700 -0.092 0.000 0.901 112 V N -0.776 119.109 119.914 -0.049 0.000 2.617 112 V HA 0.781 4.903 4.120 0.002 0.000 0.298 112 V C 0.092 176.127 176.094 -0.099 0.000 1.048 112 V CA -1.196 61.095 62.300 -0.016 0.000 0.964 112 V CB 0.873 32.741 31.823 0.076 0.000 1.004 112 V HN 0.696 nan 8.190 nan 0.000 0.466 113 A N 3.500 126.286 122.820 -0.057 0.000 2.327 113 A HA 0.773 5.095 4.320 0.002 0.000 0.283 113 A C -0.358 177.274 177.584 0.080 0.000 1.127 113 A CA -0.425 51.543 52.037 -0.114 0.000 0.810 113 A CB 0.069 19.043 19.000 -0.044 0.000 1.066 113 A HN 0.681 nan 8.150 nan 0.000 0.492 114 F N 1.318 121.297 119.950 0.048 0.000 2.406 114 F HA 0.533 5.061 4.527 0.002 0.000 0.327 114 F C 1.326 177.181 175.800 0.092 0.000 1.153 114 F CA -0.059 57.983 58.000 0.071 0.000 1.218 114 F CB 0.878 39.908 39.000 0.050 0.000 1.215 114 F HN 0.784 nan 8.300 nan 0.000 0.570 115 S N -0.786 115.110 115.700 0.328 0.000 2.800 115 S HA 0.315 4.787 4.470 0.002 0.000 0.293 115 S C -0.058 174.599 174.600 0.094 0.000 1.209 115 S CA -0.755 57.567 58.200 0.203 0.000 0.884 115 S CB 1.162 64.501 63.200 0.231 0.000 1.244 115 S HN 0.327 nan 8.310 nan 0.000 0.540 116 D N -0.048 120.309 120.400 -0.072 0.000 2.310 116 D HA 0.091 4.732 4.640 0.002 0.000 0.212 116 D C 0.661 176.584 176.300 -0.628 0.000 0.965 116 D CA 1.363 55.112 54.000 -0.418 0.000 0.879 116 D CB -0.265 40.115 40.800 -0.699 0.000 0.921 116 D HN 0.592 nan 8.370 nan 0.000 0.510 117 Y N -0.721 119.587 120.300 0.012 0.000 2.445 117 Y HA 0.367 4.918 4.550 0.002 0.000 0.247 117 Y C 0.690 176.600 175.900 0.016 0.000 1.129 117 Y CA -0.208 57.888 58.100 -0.008 0.000 1.251 117 Y CB 0.978 39.433 38.460 -0.009 0.000 1.176 117 Y HN -0.210 nan 8.280 nan 0.000 0.522 118 I N 0.289 120.966 120.570 0.179 0.000 2.468 118 I HA 0.359 4.531 4.170 0.002 0.000 0.285 118 I C -1.248 174.950 176.117 0.135 0.000 1.039 118 I CA -0.543 60.865 61.300 0.180 0.000 1.074 118 I CB 1.722 39.872 38.000 0.250 0.000 1.228 118 I HN 0.054 nan 8.210 nan 0.000 0.436 119 H N 7.066 126.077 119.070 -0.098 0.000 3.085 119 H HA 0.442 4.999 4.556 0.002 0.000 0.356 119 H C -2.935 172.317 175.328 -0.127 0.000 1.178 119 H CA -1.017 54.829 56.048 -0.336 0.000 1.214 119 H CB 3.194 32.874 29.762 -0.136 0.000 1.881 119 H HN 0.210 nan 8.280 nan 0.000 0.538 120 P HA 0.171 nan 4.420 nan 0.000 0.279 120 P C -0.841 176.509 177.300 0.082 0.000 1.252 120 P CA -0.435 62.616 63.100 -0.083 0.000 0.811 120 P CB 2.056 33.636 31.700 -0.201 0.000 1.035 121 V N 2.032 121.882 119.914 -0.107 0.000 2.837 121 V HA 0.293 4.414 4.120 0.002 0.000 0.310 121 V C -0.136 175.756 176.094 -0.337 0.000 1.059 121 V CA -0.486 61.458 62.300 -0.594 0.000 1.004 121 V CB 1.286 32.432 31.823 -1.128 0.000 1.045 121 V HN 0.694 nan 8.190 nan 0.000 0.465 122 c N 5.555 123.902 118.600 -0.421 0.000 2.459 122 c HA 0.507 5.078 4.570 0.002 0.000 0.374 122 c C 0.178 174.195 174.090 -0.123 0.000 1.241 122 c CA -0.861 55.272 56.329 -0.327 0.000 2.352 122 c CB 0.026 42.099 42.510 -0.729 0.000 2.490 122 c HN 0.714 nan 8.230 nan 0.000 0.583 123 L N 4.210 125.469 121.223 0.060 0.000 2.334 123 L HA 0.488 4.829 4.340 0.002 0.000 0.275 123 L C -1.925 175.167 176.870 0.371 0.000 1.036 123 L CA -1.354 53.603 54.840 0.195 0.000 0.807 123 L CB 1.462 43.609 42.059 0.147 0.000 1.231 123 L HN 0.448 nan 8.230 nan 0.000 0.438 124 P HA 0.189 nan 4.420 nan 0.000 0.279 124 P C -1.604 175.860 177.300 0.274 0.000 1.252 124 P CA -0.499 62.763 63.100 0.271 0.000 0.811 124 P CB 1.318 33.088 31.700 0.117 0.000 1.035 125 D N -0.014 120.445 120.400 0.099 0.000 2.478 125 D HA 0.223 4.864 4.640 0.002 0.000 0.263 125 D C 1.454 177.549 176.300 -0.342 0.000 1.153 125 D CA -0.830 53.233 54.000 0.105 0.000 1.038 125 D CB 0.613 41.438 40.800 0.041 0.000 1.120 125 D HN 0.238 nan 8.370 nan 0.000 0.564 126 R N -0.696 119.482 120.500 -0.536 0.000 2.113 126 R HA -0.250 4.092 4.340 0.002 0.000 0.244 126 R C 1.588 177.478 176.300 -0.683 0.000 1.142 126 R CA 1.896 57.310 56.100 -1.143 0.000 0.953 126 R CB -0.112 29.933 30.300 -0.425 0.000 0.860 126 R HN 0.565 nan 8.270 nan 0.000 0.438 127 E N -0.086 119.889 120.200 -0.375 0.000 2.216 127 E HA -0.020 4.331 4.350 0.002 0.000 0.192 127 E C -0.295 176.130 176.600 -0.290 0.000 0.988 127 E CA 0.734 56.966 56.400 -0.279 0.000 0.834 127 E CB 0.120 29.712 29.700 -0.181 0.000 0.772 127 E HN 0.116 nan 8.360 nan 0.000 0.479 128 T N 1.656 116.015 114.554 -0.325 0.000 2.769 128 T HA 0.208 4.559 4.350 0.002 0.000 0.293 128 T C 0.315 174.814 174.700 -0.335 0.000 0.931 128 T CA 0.278 62.156 62.100 -0.370 0.000 1.139 128 T CB 0.511 69.041 68.868 -0.563 0.000 0.881 128 T HN 0.200 nan 8.240 nan 0.000 0.532 129 L N 2.959 124.053 121.223 -0.215 0.000 1.988 129 L HA -0.125 4.217 4.340 0.002 0.000 0.490 129 L C 0.574 177.288 176.870 -0.261 0.000 0.728 129 L CA 0.998 55.750 54.840 -0.146 0.000 3.008 129 L CB -1.049 40.932 42.059 -0.130 0.000 0.828 129 L HN 0.627 nan 8.230 nan 0.000 0.711 130 L N 1.933 122.941 121.223 -0.358 0.000 2.423 130 L HA 0.248 4.590 4.340 0.002 0.000 0.249 130 L C 0.304 176.889 176.870 -0.475 0.000 1.276 130 L CA 0.294 54.857 54.840 -0.461 0.000 1.199 130 L CB -0.096 41.625 42.059 -0.562 0.000 1.407 130 L HN 0.261 nan 8.230 nan 0.000 0.410 131 Q N 1.253 120.684 119.800 -0.615 0.000 2.365 131 Q HA 0.591 4.932 4.340 0.002 0.000 0.269 131 Q C -0.074 175.681 176.000 -0.409 0.000 1.061 131 Q CA -0.867 54.560 55.803 -0.626 0.000 0.816 131 Q CB 2.787 30.901 28.738 -1.040 0.000 1.325 131 Q HN 0.536 nan 8.270 nan 0.000 0.446 132 A N 0.896 123.571 122.820 -0.243 0.000 2.587 132 A HA 0.317 4.639 4.320 0.002 0.000 0.235 132 A C 1.269 178.854 177.584 0.002 0.000 1.044 132 A CA 1.304 53.268 52.037 -0.121 0.000 0.754 132 A CB -0.669 18.271 19.000 -0.099 0.000 0.968 132 A HN 1.087 nan 8.150 nan 0.000 0.509 133 G N 0.575 109.401 108.800 0.043 0.000 2.299 133 G HA2 -0.255 3.706 3.960 0.002 0.000 0.237 133 G HA3 -0.255 3.706 3.960 0.002 0.000 0.237 133 G C 0.184 175.204 174.900 0.200 0.000 1.027 133 G CA 0.499 45.672 45.100 0.122 0.000 0.619 133 G HN 0.886 nan 8.290 nan 0.000 0.513 134 Y N 2.101 122.365 120.300 -0.061 0.000 2.497 134 Y HA 0.515 5.066 4.550 0.002 0.000 0.334 134 Y C 1.226 177.111 175.900 -0.025 0.000 1.199 134 Y CA -0.272 57.798 58.100 -0.051 0.000 1.425 134 Y CB 0.605 39.020 38.460 -0.076 0.000 1.291 134 Y HN 0.148 nan 8.280 nan 0.000 0.562 135 K N 1.794 122.246 120.400 0.085 0.000 2.138 135 K HA 0.671 4.992 4.320 0.002 0.000 0.263 135 K C 0.244 176.870 176.600 0.043 0.000 0.965 135 K CA -0.627 55.693 56.287 0.054 0.000 0.868 135 K CB 1.705 34.207 32.500 0.005 0.000 1.083 135 K HN 0.854 nan 8.250 nan 0.000 0.443 136 G N 1.111 109.884 108.800 -0.045 0.000 3.013 136 G HA2 0.543 4.505 3.960 0.002 0.000 0.278 136 G HA3 0.543 4.505 3.960 0.002 0.000 0.278 136 G C -1.340 173.203 174.900 -0.595 0.000 1.353 136 G CA -0.617 44.238 45.100 -0.408 0.000 1.043 136 G HN 0.505 nan 8.290 nan 0.000 0.523 137 R N -0.831 119.270 120.500 -0.666 0.000 2.621 137 R HA 0.636 4.977 4.340 0.002 0.000 0.292 137 R C -1.680 174.370 176.300 -0.417 0.000 0.969 137 R CA -0.434 55.431 56.100 -0.391 0.000 0.887 137 R CB 2.209 32.422 30.300 -0.145 0.000 1.180 137 R HN 0.339 nan 8.270 nan 0.000 0.450 138 V N 2.870 122.648 119.914 -0.227 0.000 2.680 138 V HA 0.559 4.681 4.120 0.002 0.000 0.309 138 V C -0.335 175.731 176.094 -0.046 0.000 1.052 138 V CA -0.617 61.655 62.300 -0.047 0.000 0.908 138 V CB 2.048 33.943 31.823 0.120 0.000 1.001 138 V HN 1.018 nan 8.190 nan 0.000 0.431 139 T N 0.230 114.766 114.554 -0.029 0.000 2.906 139 T HA 0.972 5.323 4.350 0.002 0.000 0.295 139 T C -0.206 174.420 174.700 -0.123 0.000 1.075 139 T CA -0.395 61.631 62.100 -0.124 0.000 1.005 139 T CB 2.179 70.930 68.868 -0.195 0.000 1.136 139 T HN 1.526 nan 8.240 nan 0.000 0.498 140 G N -0.502 108.139 108.800 -0.266 0.000 2.325 140 G HA2 0.370 4.332 3.960 0.002 0.000 0.297 140 G HA3 0.370 4.332 3.960 0.002 0.000 0.297 140 G C -1.261 173.478 174.900 -0.269 0.000 1.448 140 G CA -0.862 44.115 45.100 -0.204 0.000 0.838 140 G HN 0.678 nan 8.290 nan 0.000 0.579 141 W N 1.231 122.554 121.300 0.038 0.000 3.102 141 W HA 0.370 5.031 4.660 0.002 0.000 0.401 141 W C 1.149 177.692 176.519 0.039 0.000 1.070 141 W CA -0.045 57.317 57.345 0.029 0.000 1.921 141 W CB 0.849 30.329 29.460 0.033 0.000 1.118 141 W HN 0.835 nan 8.180 nan 0.000 0.647 142 G N 1.409 110.328 108.800 0.198 0.000 2.611 142 G HA2 -0.025 3.936 3.960 0.002 0.000 0.273 142 G HA3 -0.025 3.936 3.960 0.002 0.000 0.273 142 G C 0.321 175.289 174.900 0.113 0.000 1.305 142 G CA -0.485 44.704 45.100 0.148 0.000 1.010 142 G HN -0.086 nan 8.290 nan 0.000 0.509 143 N N -0.594 118.162 118.700 0.092 0.000 2.407 143 N HA -0.014 4.727 4.740 0.002 0.000 0.250 143 N C 1.356 176.905 175.510 0.067 0.000 1.236 143 N CA -0.066 53.029 53.050 0.075 0.000 0.879 143 N CB 1.093 39.619 38.487 0.065 0.000 1.088 143 N HN 0.328 nan 8.380 nan 0.000 0.450 144 L N 0.323 121.582 121.223 0.061 0.000 2.492 144 L HA 0.105 4.446 4.340 0.002 0.000 0.223 144 L C 1.011 177.913 176.870 0.052 0.000 1.132 144 L CA 0.695 55.567 54.840 0.053 0.000 0.850 144 L CB -0.090 41.998 42.059 0.049 0.000 0.966 144 L HN 0.532 nan 8.230 nan 0.000 0.454 145 K N -0.060 120.374 120.400 0.056 0.000 2.625 145 K HA 0.148 4.469 4.320 0.002 0.000 0.284 145 K C -1.164 175.472 176.600 0.060 0.000 0.984 145 K CA -0.677 55.645 56.287 0.057 0.000 0.865 145 K CB 1.747 34.282 32.500 0.059 0.000 1.468 145 K HN -0.141 nan 8.250 nan 0.000 0.407 146 E N 1.130 121.367 120.200 0.061 0.000 2.390 146 E HA 0.163 4.514 4.350 0.002 0.000 0.261 146 E C -0.848 175.799 176.600 0.078 0.000 1.076 146 E CA -0.076 56.361 56.400 0.062 0.000 0.905 146 E CB 0.847 30.583 29.700 0.060 0.000 0.984 146 E HN 0.584 nan 8.360 nan 0.000 0.427 147 T N 0.467 115.065 114.554 0.073 0.000 2.930 147 T HA 0.216 4.567 4.350 0.002 0.000 0.290 147 T C 0.908 175.685 174.700 0.129 0.000 1.052 147 T CA -0.863 61.301 62.100 0.108 0.000 1.017 147 T CB 0.703 69.602 68.868 0.052 0.000 1.137 147 T HN 0.810 nan 8.240 nan 0.000 0.511 148 W N 0.686 121.995 121.300 0.016 0.000 2.721 148 W HA 0.184 4.846 4.660 0.003 0.000 0.245 148 W C -0.482 176.045 176.519 0.013 0.000 1.276 148 W CA -0.411 56.943 57.345 0.014 0.000 1.342 148 W CB -0.775 28.693 29.460 0.012 0.000 1.135 148 W HN 0.468 nan 8.180 nan 0.000 0.654 149 K N 1.327 121.734 120.400 0.013 0.000 2.227 149 K HA 0.443 4.764 4.320 0.002 0.000 0.280 149 K C 0.384 177.009 176.600 0.040 0.000 1.041 149 K CA -0.157 56.148 56.287 0.030 0.000 0.905 149 K CB 1.371 33.890 32.500 0.032 0.000 1.068 149 K HN -0.021 nan 8.250 nan 0.000 0.470 150 G N 3.578 112.408 108.800 0.049 0.000 2.800 150 G HA2 0.164 4.125 3.960 0.002 0.000 0.340 150 G HA3 0.164 4.125 3.960 0.002 0.000 0.340 150 G C -0.564 174.373 174.900 0.062 0.000 1.089 150 G CA -0.403 44.729 45.100 0.054 0.000 1.144 150 G HN 0.523 nan 8.290 nan 0.000 0.461 151 Q N 2.062 121.902 119.800 0.067 0.000 2.266 151 Q HA 0.450 4.792 4.340 0.002 0.000 0.261 151 Q C -2.139 173.916 176.000 0.092 0.000 0.985 151 Q CA -1.724 54.132 55.803 0.088 0.000 0.873 151 Q CB 2.572 31.370 28.738 0.100 0.000 1.306 151 Q HN 0.407 nan 8.270 nan 0.000 0.447 152 P HA 0.064 nan 4.420 nan 0.000 0.276 152 P C -0.211 177.178 177.300 0.147 0.000 1.252 152 P CA -0.307 62.858 63.100 0.109 0.000 0.802 152 P CB 1.308 33.062 31.700 0.091 0.000 1.035 153 S N -0.577 115.188 115.700 0.108 0.000 2.468 153 S HA 0.100 4.571 4.470 0.002 0.000 0.226 153 S C 0.904 175.589 174.600 0.142 0.000 1.051 153 S CA 0.059 58.319 58.200 0.099 0.000 0.943 153 S CB -0.310 62.919 63.200 0.049 0.000 0.810 153 S HN 0.258 nan 8.310 nan 0.000 0.509 154 V N 3.100 123.057 119.914 0.071 0.000 2.532 154 V HA 0.432 4.553 4.120 0.002 0.000 0.295 154 V C -0.026 175.999 176.094 -0.114 0.000 1.041 154 V CA -1.091 61.172 62.300 -0.062 0.000 0.926 154 V CB 1.473 33.180 31.823 -0.194 0.000 0.992 154 V HN 0.520 nan 8.190 nan 0.000 0.457 155 L N 5.143 126.181 121.223 -0.309 0.000 2.653 155 L HA 0.010 4.351 4.340 0.002 0.000 0.288 155 L C 0.218 176.808 176.870 -0.467 0.000 1.243 155 L CA 1.117 55.432 54.840 -0.875 0.000 0.906 155 L CB 0.094 41.652 42.059 -0.835 0.000 1.154 155 L HN 0.632 nan 8.230 nan 0.000 0.498 156 Q N 3.987 123.524 119.800 -0.439 0.000 2.235 156 Q HA 0.591 4.933 4.340 0.002 0.000 0.256 156 Q C -1.037 174.841 176.000 -0.203 0.000 0.951 156 Q CA -0.505 55.163 55.803 -0.225 0.000 0.890 156 Q CB 2.279 30.938 28.738 -0.131 0.000 1.279 156 Q HN 0.595 nan 8.270 nan 0.000 0.444 157 V N 1.686 121.519 119.914 -0.135 0.000 2.760 157 V HA 0.738 4.859 4.120 0.002 0.000 0.309 157 V C -1.537 174.518 176.094 -0.065 0.000 1.077 157 V CA -0.651 61.577 62.300 -0.120 0.000 0.910 157 V CB 2.212 33.945 31.823 -0.151 0.000 1.008 157 V HN 0.532 nan 8.190 nan 0.000 0.424 158 V N 6.454 126.338 119.914 -0.049 0.000 2.841 158 V HA 0.683 4.804 4.120 0.002 0.000 0.310 158 V C -1.077 174.999 176.094 -0.030 0.000 1.090 158 V CA -0.654 61.642 62.300 -0.007 0.000 0.930 158 V CB 2.554 34.398 31.823 0.035 0.000 1.014 158 V HN 0.999 nan 8.190 nan 0.000 0.425 159 N N 6.011 124.712 118.700 0.001 0.000 2.400 159 N HA 0.734 5.475 4.740 0.002 0.000 0.288 159 N C -1.222 174.280 175.510 -0.013 0.000 1.024 159 N CA -0.215 52.816 53.050 -0.031 0.000 0.894 159 N CB 2.013 40.506 38.487 0.011 0.000 1.173 159 N HN 0.583 nan 8.380 nan 0.000 0.487 160 L N 1.881 123.050 121.223 -0.090 0.000 2.424 160 L HA 0.599 4.940 4.340 0.002 0.000 0.258 160 L C -2.525 174.281 176.870 -0.106 0.000 0.995 160 L CA -1.857 52.888 54.840 -0.160 0.000 0.821 160 L CB 3.218 45.256 42.059 -0.035 0.000 1.383 160 L HN 0.272 nan 8.230 nan 0.000 0.410 161 P HA 0.344 nan 4.420 nan 0.000 0.286 161 P C -0.748 176.527 177.300 -0.041 0.000 1.261 161 P CA -0.463 62.576 63.100 -0.100 0.000 0.821 161 P CB 1.700 33.301 31.700 -0.164 0.000 1.013 162 I N 2.531 123.096 120.570 -0.008 0.000 2.634 162 I HA 0.064 4.235 4.170 0.002 0.000 0.284 162 I C 0.934 176.972 176.117 -0.132 0.000 1.124 162 I CA 0.170 61.408 61.300 -0.102 0.000 1.417 162 I CB 0.828 38.702 38.000 -0.209 0.000 1.396 162 I HN 0.170 nan 8.210 nan 0.000 0.571 163 V N 5.374 125.172 119.914 -0.192 0.000 2.769 163 V HA 0.553 4.674 4.120 0.002 0.000 0.312 163 V C -0.197 175.766 176.094 -0.219 0.000 1.058 163 V CA -0.802 61.350 62.300 -0.246 0.000 0.952 163 V CB 1.803 33.340 31.823 -0.476 0.000 1.019 163 V HN 0.779 nan 8.190 nan 0.000 0.445 164 E N 4.431 124.524 120.200 -0.178 0.000 2.442 164 E HA 0.076 4.427 4.350 0.002 0.000 0.262 164 E C 0.726 177.256 176.600 -0.116 0.000 1.004 164 E CA -0.206 56.117 56.400 -0.129 0.000 0.928 164 E CB 0.589 30.233 29.700 -0.092 0.000 0.937 164 E HN 0.745 nan 8.360 nan 0.000 0.446 165 R N 1.982 122.442 120.500 -0.067 0.000 2.113 165 R HA -0.155 4.186 4.340 0.002 0.000 0.244 165 R C -0.604 175.696 176.300 0.000 0.000 1.142 165 R CA 2.002 58.092 56.100 -0.016 0.000 0.953 165 R CB -1.326 28.984 30.300 0.016 0.000 0.860 165 R HN 0.459 nan 8.270 nan 0.000 0.438 166 P HA -0.114 nan 4.420 nan 0.000 0.218 166 P C 1.326 178.630 177.300 0.007 0.000 1.148 166 P CA 1.069 64.174 63.100 0.009 0.000 0.822 166 P CB 0.085 31.786 31.700 0.002 0.000 0.784 167 V N -1.144 118.743 119.914 -0.045 0.000 2.453 167 V HA -0.224 3.897 4.120 0.002 0.000 0.247 167 V C 2.483 178.541 176.094 -0.060 0.000 1.048 167 V CA 1.681 63.939 62.300 -0.070 0.000 1.049 167 V CB -1.409 30.305 31.823 -0.182 0.000 0.672 167 V HN 0.204 nan 8.190 nan 0.000 0.457 168 c N -0.004 118.538 118.600 -0.096 0.000 2.413 168 c HA -0.195 4.376 4.570 0.002 0.000 0.276 168 c C 2.802 177.063 174.090 0.284 0.000 1.236 168 c CA 1.604 57.954 56.329 0.036 0.000 1.735 168 c CB -0.886 41.622 42.510 -0.004 0.000 2.031 168 c HN 0.594 nan 8.230 nan 0.000 0.474 169 K N 0.500 121.017 120.400 0.195 0.000 2.097 169 K HA -0.172 4.149 4.320 0.002 0.000 0.206 169 K C 1.337 178.032 176.600 0.159 0.000 1.049 169 K CA 1.747 58.145 56.287 0.185 0.000 0.933 169 K CB -0.199 32.373 32.500 0.120 0.000 0.717 169 K HN 0.390 nan 8.250 nan 0.000 0.442 170 D N -0.134 120.346 120.400 0.134 0.000 2.277 170 D HA -0.077 4.565 4.640 0.002 0.000 0.208 170 D C 1.814 178.210 176.300 0.160 0.000 0.962 170 D CA 1.086 55.158 54.000 0.121 0.000 0.865 170 D CB 0.107 40.962 40.800 0.093 0.000 0.939 170 D HN 0.308 nan 8.370 nan 0.000 0.510 171 S N -1.292 114.546 115.700 0.231 0.000 2.515 171 S HA -0.023 4.448 4.470 0.002 0.000 0.231 171 S C 1.017 175.765 174.600 0.247 0.000 0.987 171 S CA 0.419 58.789 58.200 0.284 0.000 0.936 171 S CB 0.146 63.635 63.200 0.481 0.000 0.766 171 S HN 0.117 nan 8.310 nan 0.000 0.528 172 T N -0.212 114.479 114.554 0.228 0.000 2.868 172 T HA 0.484 4.835 4.350 0.002 0.000 0.306 172 T C -0.119 174.650 174.700 0.115 0.000 1.224 172 T CA -0.913 61.298 62.100 0.186 0.000 1.012 172 T CB 1.564 70.583 68.868 0.252 0.000 1.221 172 T HN 0.151 nan 8.240 nan 0.000 0.499 173 R N 1.540 122.080 120.500 0.068 0.000 2.334 173 R HA 0.347 4.688 4.340 0.002 0.000 0.216 173 R C 0.405 176.691 176.300 -0.024 0.000 0.905 173 R CA 0.004 56.118 56.100 0.023 0.000 1.064 173 R CB 0.030 30.336 30.300 0.011 0.000 1.046 173 R HN 0.525 nan 8.270 nan 0.000 0.508 174 I N 1.965 122.506 120.570 -0.049 0.000 2.496 174 I HA 0.031 4.202 4.170 0.002 0.000 0.285 174 I C 0.791 176.838 176.117 -0.117 0.000 1.080 174 I CA -0.254 60.940 61.300 -0.177 0.000 1.404 174 I CB 0.615 38.365 38.000 -0.417 0.000 1.403 174 I HN -0.086 nan 8.210 nan 0.000 0.539 175 R N 7.467 127.887 120.500 -0.134 0.000 2.402 175 R HA 0.176 4.517 4.340 0.002 0.000 0.331 175 R C -0.067 176.210 176.300 -0.039 0.000 1.040 175 R CA -0.227 55.831 56.100 -0.070 0.000 0.980 175 R CB -0.054 30.197 30.300 -0.082 0.000 0.967 175 R HN 0.576 nan 8.270 nan 0.000 0.440 176 I N 0.952 121.550 120.570 0.047 0.000 2.945 176 I HA 0.422 4.593 4.170 0.002 0.000 0.292 176 I C 0.145 176.329 176.117 0.111 0.000 1.093 176 I CA -0.509 60.870 61.300 0.131 0.000 1.336 176 I CB 1.575 39.719 38.000 0.241 0.000 1.435 176 I HN 0.542 nan 8.210 nan 0.000 0.593 177 T N -0.839 113.802 114.554 0.146 0.000 2.864 177 T HA 0.338 4.689 4.350 0.002 0.000 0.289 177 T C 0.241 175.028 174.700 0.144 0.000 1.082 177 T CA -0.678 61.484 62.100 0.104 0.000 1.009 177 T CB 1.611 70.516 68.868 0.061 0.000 1.234 177 T HN 0.617 nan 8.240 nan 0.000 0.526 178 D N 0.578 121.041 120.400 0.105 0.000 2.378 178 D HA 0.003 4.644 4.640 0.002 0.000 0.227 178 D C 0.837 177.222 176.300 0.142 0.000 1.012 178 D CA 0.429 54.503 54.000 0.122 0.000 0.905 178 D CB -0.099 40.742 40.800 0.067 0.000 0.895 178 D HN 0.426 nan 8.370 nan 0.000 0.532 179 N N -0.045 118.732 118.700 0.128 0.000 2.314 179 N HA 0.101 4.842 4.740 0.002 0.000 0.200 179 N C 0.329 176.000 175.510 0.269 0.000 1.135 179 N CA 0.228 53.359 53.050 0.135 0.000 0.835 179 N CB 0.556 39.070 38.487 0.045 0.000 0.989 179 N HN 0.291 nan 8.380 nan 0.000 0.478 180 M N -0.206 119.588 119.600 0.323 0.000 2.691 180 M HA 0.533 5.014 4.480 0.002 0.000 0.293 180 M C -1.218 175.317 176.300 0.391 0.000 1.259 180 M CA -1.095 54.406 55.300 0.335 0.000 0.827 180 M CB 2.496 35.335 32.600 0.399 0.000 1.753 180 M HN -0.056 nan 8.290 nan 0.000 0.465 181 F N -0.379 119.636 119.950 0.110 0.000 2.678 181 F HA 0.788 5.316 4.527 0.002 0.000 0.308 181 F C -1.246 174.390 175.800 -0.273 0.000 1.118 181 F CA -1.569 56.374 58.000 -0.094 0.000 0.959 181 F CB 0.642 39.504 39.000 -0.231 0.000 1.305 181 F HN 0.883 nan 8.300 nan 0.000 0.443 182 c N 2.109 120.543 118.600 -0.277 0.000 2.562 182 c HA 1.036 5.608 4.570 0.002 0.000 0.332 182 c C -0.401 173.552 174.090 -0.229 0.000 1.201 182 c CA 0.074 56.031 56.329 -0.619 0.000 1.803 182 c CB 0.714 42.416 42.510 -1.346 0.000 2.328 182 c HN 1.631 nan 8.230 nan 0.000 0.500 183 A N 1.569 124.326 122.820 -0.106 0.000 2.486 183 A HA 0.742 5.063 4.320 0.002 0.000 0.300 183 A C -1.485 176.179 177.584 0.134 0.000 1.048 183 A CA -0.464 51.569 52.037 -0.006 0.000 0.696 183 A CB 0.662 19.658 19.000 -0.006 0.000 1.278 183 A HN 0.891 nan 8.150 nan 0.000 0.405 184 Y N 1.168 121.582 120.300 0.190 0.000 2.336 184 Y HA 0.245 4.796 4.550 0.002 0.000 0.331 184 Y C 1.540 177.575 175.900 0.223 0.000 1.211 184 Y CA 0.223 58.425 58.100 0.171 0.000 1.346 184 Y CB 1.086 39.602 38.460 0.093 0.000 1.271 184 Y HN 0.738 nan 8.280 nan 0.000 0.538 185 K N 1.142 121.784 120.400 0.402 0.000 2.418 185 K HA -0.014 4.307 4.320 0.002 0.000 0.195 185 K C 0.117 176.832 176.600 0.193 0.000 1.035 185 K CA 0.141 56.627 56.287 0.332 0.000 1.003 185 K CB -0.048 32.610 32.500 0.263 0.000 0.793 185 K HN 0.580 nan 8.250 nan 0.000 0.494 186 K N 1.085 121.188 120.400 -0.496 0.000 2.432 186 K HA -0.247 4.074 4.320 0.002 0.000 0.280 186 K C 0.049 176.422 176.600 -0.378 0.000 1.323 186 K CA 1.206 57.139 56.287 -0.591 0.000 1.130 186 K CB -0.088 31.790 32.500 -1.036 0.000 0.830 186 K HN 0.176 nan 8.250 nan 0.000 0.684 187 R N -0.530 119.912 120.500 -0.097 0.000 3.018 187 R HA 0.809 5.150 4.340 0.002 0.000 0.243 187 R C -0.439 175.999 176.300 0.229 0.000 1.315 187 R CA -0.769 55.396 56.100 0.109 0.000 1.039 187 R CB 2.227 32.556 30.300 0.047 0.000 1.315 187 R HN 0.844 nan 8.270 nan 0.000 0.492 188 G N 0.878 109.789 108.800 0.185 0.000 2.351 188 G HA2 0.247 4.209 3.960 0.002 0.000 0.472 188 G HA3 0.247 4.209 3.960 0.002 0.000 0.472 188 G C -1.988 172.996 174.900 0.140 0.000 1.570 188 G CA -0.653 44.546 45.100 0.165 0.000 0.921 188 G HN 0.549 nan 8.290 nan 0.000 0.674 189 D N -0.662 119.806 120.400 0.113 0.000 2.725 189 D HA 0.763 5.404 4.640 0.002 0.000 0.292 189 D C 0.149 176.517 176.300 0.113 0.000 1.288 189 D CA 0.637 54.707 54.000 0.117 0.000 0.784 189 D CB 1.543 42.393 40.800 0.083 0.000 1.308 189 D HN 1.212 nan 8.370 nan 0.000 0.429 190 A N -0.119 122.776 122.820 0.124 0.000 2.252 190 A HA 0.773 5.094 4.320 0.002 0.000 0.305 190 A C -0.129 177.497 177.584 0.069 0.000 1.097 190 A CA -0.239 51.859 52.037 0.102 0.000 0.849 190 A CB 0.942 20.003 19.000 0.101 0.000 1.142 190 A HN 0.638 nan 8.150 nan 0.000 0.499 191 c N -0.986 117.657 118.600 0.071 0.000 3.311 191 c HA 0.520 5.091 4.570 0.002 0.000 0.366 191 c C -0.490 173.649 174.090 0.082 0.000 1.694 191 c CA -0.580 55.790 56.329 0.069 0.000 1.244 191 c CB 0.632 43.182 42.510 0.066 0.000 2.038 191 c HN 0.960 nan 8.230 nan 0.000 0.436 192 E N 0.546 120.793 120.200 0.079 0.000 2.529 192 E HA 0.325 4.676 4.350 0.002 0.000 0.259 192 E C 1.016 177.675 176.600 0.099 0.000 0.966 192 E CA 1.445 57.897 56.400 0.088 0.000 0.937 192 E CB 0.104 29.845 29.700 0.067 0.000 0.923 192 E HN 1.242 nan 8.360 nan 0.000 0.468 193 G N 3.640 112.510 108.800 0.116 0.000 2.199 193 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 193 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 193 G C 0.587 175.571 174.900 0.139 0.000 0.982 193 G CA 0.280 45.453 45.100 0.121 0.000 0.632 193 G HN 0.625 nan 8.290 nan 0.000 0.529 194 D N 0.794 121.272 120.400 0.130 0.000 2.305 194 D HA 0.147 4.788 4.640 0.002 0.000 0.206 194 D C 1.465 177.841 176.300 0.128 0.000 0.974 194 D CA 0.755 54.832 54.000 0.128 0.000 0.871 194 D CB -0.001 40.862 40.800 0.106 0.000 0.947 194 D HN 0.373 nan 8.370 nan 0.000 0.516 195 S N -0.437 115.343 115.700 0.134 0.000 2.593 195 S HA 0.199 4.670 4.470 0.002 0.000 0.303 195 S C 1.585 176.222 174.600 0.061 0.000 1.267 195 S CA 0.982 59.255 58.200 0.122 0.000 1.047 195 S CB 0.723 64.018 63.200 0.158 0.000 0.777 195 S HN 0.507 nan 8.310 nan 0.000 0.498 196 G N 2.093 110.930 108.800 0.063 0.000 2.284 196 G HA2 -0.204 3.757 3.960 0.002 0.000 0.247 196 G HA3 -0.204 3.757 3.960 0.002 0.000 0.247 196 G C 0.457 175.447 174.900 0.150 0.000 1.012 196 G CA 0.069 45.218 45.100 0.081 0.000 0.618 196 G HN 1.196 nan 8.290 nan 0.000 0.521 197 G N 1.460 110.359 108.800 0.164 0.000 2.594 197 G HA2 0.524 4.485 3.960 0.002 0.000 0.243 197 G HA3 0.524 4.485 3.960 0.002 0.000 0.243 197 G C -1.824 173.217 174.900 0.234 0.000 1.229 197 G CA 0.050 45.264 45.100 0.189 0.000 0.843 197 G HN 0.439 nan 8.290 nan 0.000 0.578 198 P HA 0.279 nan 4.420 nan 0.000 0.288 198 P C -1.372 176.111 177.300 0.305 0.000 1.267 198 P CA -0.550 62.718 63.100 0.279 0.000 0.815 198 P CB 1.496 33.352 31.700 0.259 0.000 0.989 199 F N 5.070 125.143 119.950 0.205 0.000 2.332 199 F HA 0.345 4.874 4.527 0.002 0.000 0.368 199 F C -0.382 175.512 175.800 0.157 0.000 1.110 199 F CA -0.661 57.420 58.000 0.136 0.000 1.087 199 F CB 0.564 39.577 39.000 0.021 0.000 1.235 199 F HN 0.143 nan 8.300 nan 0.000 0.470 200 V N 4.315 124.268 119.914 0.065 0.000 2.850 200 V HA 0.705 4.826 4.120 0.002 0.000 0.315 200 V C -0.560 175.685 176.094 0.251 0.000 1.064 200 V CA -0.883 61.549 62.300 0.220 0.000 0.979 200 V CB 2.020 33.995 31.823 0.254 0.000 1.039 200 V HN 0.801 nan 8.190 nan 0.000 0.452 201 M N 2.489 122.306 119.600 0.362 0.000 2.378 201 M HA 0.483 4.964 4.480 0.002 0.000 0.289 201 M C -0.949 175.367 176.300 0.026 0.000 1.136 201 M CA -0.505 54.916 55.300 0.202 0.000 0.917 201 M CB 2.671 35.362 32.600 0.152 0.000 1.669 201 M HN 0.829 nan 8.290 nan 0.000 0.461 202 K N 1.291 121.415 120.400 -0.459 0.000 2.248 202 K HA 0.384 4.705 4.320 0.002 0.000 0.281 202 K C 0.209 176.597 176.600 -0.353 0.000 1.054 202 K CA -0.129 55.651 56.287 -0.844 0.000 0.903 202 K CB 1.495 33.069 32.500 -1.543 0.000 1.077 202 K HN 0.712 nan 8.250 nan 0.000 0.474 203 S N 3.717 119.316 115.700 -0.169 0.000 2.343 203 S HA -0.102 4.370 4.470 0.002 0.000 0.155 203 S C 0.621 175.154 174.600 -0.112 0.000 1.261 203 S CA 1.107 59.254 58.200 -0.088 0.000 2.081 203 S CB -0.317 62.892 63.200 0.016 0.000 0.460 203 S HN 0.982 nan 8.310 nan 0.000 0.370 204 N N 1.951 120.654 118.700 0.005 0.000 2.231 204 N HA -0.336 4.406 4.740 0.002 0.000 0.232 204 N C 0.282 175.792 175.510 -0.001 0.000 1.357 204 N CA 1.722 54.784 53.050 0.020 0.000 0.795 204 N CB -2.453 36.072 38.487 0.062 0.000 1.266 204 N HN 0.806 nan 8.380 nan 0.000 0.616 205 N N -2.073 116.602 118.700 -0.043 0.000 2.782 205 N HA -0.256 4.485 4.740 0.002 0.000 0.251 205 N C -1.196 174.242 175.510 -0.119 0.000 1.101 205 N CA 0.742 53.737 53.050 -0.092 0.000 0.764 205 N CB -0.437 38.025 38.487 -0.041 0.000 1.122 205 N HN 0.593 nan 8.380 nan 0.000 0.561 206 R N -0.450 119.994 120.500 -0.094 0.000 2.604 206 R HA 0.320 4.662 4.340 0.002 0.000 0.287 206 R C -0.830 175.333 176.300 -0.227 0.000 0.970 206 R CA -0.474 55.551 56.100 -0.125 0.000 0.946 206 R CB 0.705 30.911 30.300 -0.155 0.000 1.127 206 R HN 0.088 nan 8.270 nan 0.000 0.473 207 W N 1.815 123.001 121.300 -0.190 0.000 2.316 207 W HA 0.275 4.936 4.660 0.002 0.000 0.311 207 W C -0.473 175.760 176.519 -0.477 0.000 1.217 207 W CA 0.016 57.231 57.345 -0.217 0.000 1.199 207 W CB 0.534 29.852 29.460 -0.236 0.000 1.202 207 W HN 0.390 nan 8.180 nan 0.000 0.528 208 Y N 1.215 121.544 120.300 0.048 0.000 2.429 208 Y HA 0.223 4.775 4.550 0.002 0.000 0.342 208 Y C 0.134 176.055 175.900 0.035 0.000 1.004 208 Y CA -1.366 56.732 58.100 -0.004 0.000 1.075 208 Y CB 1.836 40.303 38.460 0.012 0.000 1.214 208 Y HN 0.307 nan 8.280 nan 0.000 0.455 209 Q N 3.489 123.372 119.800 0.138 0.000 2.377 209 Q HA 0.210 4.552 4.340 0.002 0.000 0.249 209 Q C 0.012 176.176 176.000 0.274 0.000 1.005 209 Q CA -0.429 55.478 55.803 0.173 0.000 0.912 209 Q CB 0.592 29.388 28.738 0.097 0.000 1.223 209 Q HN 0.750 nan 8.270 nan 0.000 0.459 210 M N 1.796 121.599 119.600 0.338 0.000 2.476 210 M HA 0.267 4.749 4.480 0.002 0.000 0.262 210 M C 0.740 177.280 176.300 0.400 0.000 1.111 210 M CA 0.523 55.993 55.300 0.283 0.000 1.127 210 M CB -0.012 32.664 32.600 0.127 0.000 1.376 210 M HN 0.563 nan 8.290 nan 0.000 0.465 211 G N 0.185 109.272 108.800 0.478 0.000 2.682 211 G HA2 0.705 4.666 3.960 0.002 0.000 0.290 211 G HA3 0.705 4.666 3.960 0.002 0.000 0.290 211 G C -1.595 173.538 174.900 0.389 0.000 1.425 211 G CA -0.680 44.678 45.100 0.430 0.000 0.807 211 G HN 0.128 nan 8.290 nan 0.000 0.482 212 I N 0.562 121.320 120.570 0.314 0.000 2.466 212 I HA 0.287 4.458 4.170 0.002 0.000 0.289 212 I C 0.088 176.330 176.117 0.208 0.000 1.026 212 I CA -1.061 60.403 61.300 0.272 0.000 1.078 212 I CB 2.288 40.410 38.000 0.202 0.000 1.249 212 I HN 0.155 nan 8.210 nan 0.000 0.429 213 V N 5.093 125.124 119.914 0.196 0.000 2.509 213 V HA -0.060 4.061 4.120 0.002 0.000 0.297 213 V C 0.927 177.015 176.094 -0.010 0.000 1.014 213 V CA 0.959 63.221 62.300 -0.064 0.000 1.127 213 V CB 0.843 32.695 31.823 0.049 0.000 0.925 213 V HN 0.993 nan 8.190 nan 0.000 0.480 214 S N 5.361 120.989 115.700 -0.120 0.000 3.148 214 S HA 0.313 4.784 4.470 0.002 0.000 0.246 214 S C -0.016 174.763 174.600 0.297 0.000 1.041 214 S CA 0.005 58.321 58.200 0.194 0.000 0.813 214 S CB 0.516 63.854 63.200 0.230 0.000 0.813 214 S HN 0.863 nan 8.310 nan 0.000 0.546 215 W N -0.133 121.130 121.300 -0.062 0.000 2.959 215 W HA 0.655 5.317 4.660 0.003 0.000 0.358 215 W C -0.412 176.118 176.519 0.018 0.000 1.228 215 W CA -0.532 56.779 57.345 -0.057 0.000 1.183 215 W CB 0.319 29.718 29.460 -0.101 0.000 1.467 215 W HN 0.530 nan 8.180 nan 0.000 0.578 216 G N 0.203 109.208 108.800 0.342 0.000 0.000 216 G HA2 0.458 4.419 3.960 0.002 0.000 0.000 216 G HA3 0.458 4.419 3.960 0.002 0.000 0.000 216 G C -2.099 172.961 174.900 0.266 0.000 0.000 216 G CA -0.856 44.372 45.100 0.214 0.000 0.000 216 G HN 0.519 nan 8.290 nan 0.000 0.000 220 c N 0.204 118.832 118.600 0.047 0.000 3.236 220 c HA 0.838 5.409 4.570 0.002 0.000 0.208 220 c C 0.103 174.215 174.090 0.037 0.000 1.879 220 c CA -0.484 55.872 56.329 0.045 0.000 1.262 220 c CB -0.954 41.588 42.510 0.052 0.000 2.186 220 c HN 0.685 nan 8.230 nan 0.000 0.552 221 R N 0.727 121.218 120.500 -0.015 0.000 3.964 221 R HA 0.179 4.520 4.340 0.002 0.000 0.244 221 R C -1.864 174.394 176.300 -0.070 0.000 1.004 221 R CA -0.373 55.714 56.100 -0.022 0.000 1.148 221 R CB 0.630 30.926 30.300 -0.006 0.000 1.234 221 R HN 0.290 nan 8.270 nan 0.000 0.567 222 D N 1.125 121.496 120.400 -0.047 0.000 2.443 222 D HA 0.211 4.853 4.640 0.002 0.000 0.239 222 D C 1.238 177.480 176.300 -0.097 0.000 1.136 222 D CA 2.020 55.981 54.000 -0.065 0.000 0.879 222 D CB 1.063 41.853 40.800 -0.016 0.000 1.195 222 D HN 0.789 nan 8.370 nan 0.000 0.443 223 G N 1.114 109.823 108.800 -0.152 0.000 2.168 223 G HA2 -0.304 3.658 3.960 0.002 0.000 0.263 223 G HA3 -0.304 3.658 3.960 0.002 0.000 0.263 223 G C 0.434 175.191 174.900 -0.239 0.000 0.977 223 G CA 0.675 45.710 45.100 -0.108 0.000 0.659 223 G HN 0.453 nan 8.290 nan 0.000 0.533 224 K N -0.681 119.427 120.400 -0.487 0.000 2.318 224 K HA 0.798 5.119 4.320 0.002 0.000 0.249 224 K C -0.852 175.287 176.600 -0.768 0.000 0.942 224 K CA -0.801 55.263 56.287 -0.372 0.000 0.808 224 K CB 1.129 33.554 32.500 -0.125 0.000 1.189 224 K HN 0.163 nan 8.250 nan 0.000 0.428 225 Y N -0.678 119.646 120.300 0.039 0.000 2.512 225 Y HA 0.523 5.074 4.550 0.002 0.000 0.348 225 Y C 0.711 176.517 175.900 -0.157 0.000 0.990 225 Y CA -1.286 56.764 58.100 -0.084 0.000 1.033 225 Y CB 2.162 40.493 38.460 -0.216 0.000 1.259 225 Y HN 0.663 nan 8.280 nan 0.000 0.461 226 G N 1.320 110.106 108.800 -0.022 0.000 2.432 226 G HA2 0.420 4.381 3.960 0.002 0.000 0.257 226 G HA3 0.420 4.381 3.960 0.002 0.000 0.257 226 G C -1.377 173.237 174.900 -0.476 0.000 1.238 226 G CA -0.103 44.908 45.100 -0.149 0.000 0.838 226 G HN 0.341 nan 8.290 nan 0.000 0.547 227 F N 0.410 119.866 119.950 -0.823 0.000 2.450 227 F HA 0.550 5.079 4.527 0.003 0.000 0.332 227 F C -0.405 174.770 175.800 -1.041 0.000 1.093 227 F CA -0.354 57.061 58.000 -0.976 0.000 1.003 227 F CB 2.004 39.912 39.000 -1.821 0.000 1.151 227 F HN 0.325 nan 8.300 nan 0.000 0.474 228 Y N 0.002 119.935 120.300 -0.612 0.000 2.499 228 Y HA 0.413 4.965 4.550 0.002 0.000 0.347 228 Y C 0.154 175.819 175.900 -0.391 0.000 0.987 228 Y CA -1.469 56.262 58.100 -0.615 0.000 1.044 228 Y CB 1.599 39.314 38.460 -1.241 0.000 1.245 228 Y HN 0.392 nan 8.280 nan 0.000 0.461 229 T N 1.416 115.982 114.554 0.021 0.000 2.834 229 T HA 0.011 4.363 4.350 0.002 0.000 0.298 229 T C -0.362 174.488 174.700 0.249 0.000 0.966 229 T CA -0.209 61.983 62.100 0.154 0.000 1.141 229 T CB -0.347 68.625 68.868 0.173 0.000 0.905 229 T HN 0.597 nan 8.240 nan 0.000 0.535 230 H N 3.544 122.750 119.070 0.227 0.000 3.089 230 H HA 0.217 4.774 4.556 0.002 0.000 0.262 230 H C 1.114 176.594 175.328 0.254 0.000 1.160 230 H CA -0.689 55.573 56.048 0.356 0.000 1.482 230 H CB 0.208 30.165 29.762 0.326 0.000 1.511 230 H HN 0.404 nan 8.280 nan 0.000 0.483 231 V N 5.873 126.088 119.914 0.501 0.000 2.255 231 V HA -0.320 3.801 4.120 0.002 0.000 0.247 231 V C 2.088 178.365 176.094 0.306 0.000 1.051 231 V CA 1.998 64.514 62.300 0.361 0.000 1.018 231 V CB -0.821 31.194 31.823 0.321 0.000 0.641 231 V HN 0.729 nan 8.190 nan 0.000 0.445 232 F N 1.482 121.646 119.950 0.357 0.000 2.120 232 F HA -0.198 4.331 4.527 0.003 0.000 0.300 232 F C 2.546 178.382 175.800 0.059 0.000 1.095 232 F CA 1.693 59.813 58.000 0.199 0.000 1.249 232 F CB -0.341 38.781 39.000 0.204 0.000 0.995 232 F HN -0.040 nan 8.300 nan 0.000 0.480 233 R N 0.378 120.634 120.500 -0.407 0.000 2.241 233 R HA -0.043 4.299 4.340 0.002 0.000 0.224 233 R C 1.583 177.701 176.300 -0.303 0.000 1.101 233 R CA 1.035 56.823 56.100 -0.520 0.000 0.995 233 R CB -0.614 29.387 30.300 -0.498 0.000 0.870 233 R HN 0.405 nan 8.270 nan 0.000 0.463 234 L N -0.427 120.713 121.223 -0.138 0.000 2.959 234 L HA 0.184 4.526 4.340 0.002 0.000 0.259 234 L C 1.886 178.816 176.870 0.100 0.000 1.185 234 L CA -0.088 54.778 54.840 0.043 0.000 0.998 234 L CB 0.226 42.369 42.059 0.140 0.000 1.337 234 L HN -0.079 nan 8.230 nan 0.000 0.555 235 K N 0.788 121.134 120.400 -0.090 0.000 2.211 235 K HA -0.134 4.188 4.320 0.002 0.000 0.203 235 K C 1.837 178.411 176.600 -0.044 0.000 1.050 235 K CA 1.142 57.395 56.287 -0.055 0.000 0.945 235 K CB 0.254 32.684 32.500 -0.116 0.000 0.732 235 K HN 0.222 nan 8.250 nan 0.000 0.451 236 K N -0.653 119.716 120.400 -0.052 0.000 2.057 236 K HA -0.188 4.133 4.320 0.002 0.000 0.206 236 K C 1.762 178.374 176.600 0.021 0.000 1.050 236 K CA 1.569 57.843 56.287 -0.022 0.000 0.935 236 K CB -0.243 32.249 32.500 -0.013 0.000 0.715 236 K HN 0.274 nan 8.250 nan 0.000 0.439 237 W N 1.971 123.242 121.300 -0.048 0.000 2.355 237 W HA -0.154 4.507 4.660 0.002 0.000 0.309 237 W C 1.516 177.980 176.519 -0.090 0.000 1.206 237 W CA 1.316 58.629 57.345 -0.055 0.000 1.284 237 W CB -0.294 29.173 29.460 0.011 0.000 1.145 237 W HN -0.080 nan 8.180 nan 0.000 0.502 238 I N 0.541 121.031 120.570 -0.133 0.000 2.127 238 I HA -0.410 3.761 4.170 0.002 0.000 0.241 238 I C 2.582 178.410 176.117 -0.481 0.000 1.075 238 I CA 1.982 63.042 61.300 -0.400 0.000 1.334 238 I CB -0.866 37.075 38.000 -0.098 0.000 1.040 238 I HN 0.112 nan 8.210 nan 0.000 0.405 239 Q N 0.593 120.218 119.800 -0.292 0.000 2.096 239 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 239 Q C 2.251 178.054 176.000 -0.328 0.000 0.982 239 Q CA 1.644 57.286 55.803 -0.268 0.000 0.850 239 Q CB -0.016 28.632 28.738 -0.150 0.000 0.901 239 Q HN 0.424 nan 8.270 nan 0.000 0.422 240 K N -0.319 119.884 120.400 -0.327 0.000 2.057 240 K HA -0.140 4.181 4.320 0.002 0.000 0.207 240 K C 2.078 178.414 176.600 -0.440 0.000 1.049 240 K CA 1.425 57.518 56.287 -0.322 0.000 0.931 240 K CB -0.131 32.219 32.500 -0.251 0.000 0.714 240 K HN 0.045 nan 8.250 nan 0.000 0.440 241 V N 1.543 121.073 119.914 -0.639 0.000 2.261 241 V HA -0.256 3.865 4.120 0.002 0.000 0.246 241 V C 2.170 177.876 176.094 -0.646 0.000 1.047 241 V CA 1.677 63.577 62.300 -0.667 0.000 1.015 241 V CB -0.386 30.785 31.823 -1.087 0.000 0.642 241 V HN 0.188 nan 8.190 nan 0.000 0.446 242 I N 0.422 120.471 120.570 -0.867 0.000 2.335 242 I HA -0.219 3.953 4.170 0.002 0.000 0.251 242 I C 2.017 177.937 176.117 -0.328 0.000 1.129 242 I CA 1.587 62.380 61.300 -0.845 0.000 1.402 242 I CB -0.643 36.851 38.000 -0.843 0.000 1.069 242 I HN 0.304 nan 8.210 nan 0.000 0.424 243 D N -0.606 119.605 120.400 -0.315 0.000 2.194 243 D HA -0.158 4.483 4.640 0.002 0.000 0.204 243 D C 2.122 178.271 176.300 -0.251 0.000 0.964 243 D CA 0.778 54.648 54.000 -0.217 0.000 0.846 243 D CB -0.086 40.593 40.800 -0.200 0.000 0.962 243 D HN 0.435 nan 8.370 nan 0.000 0.490 244 Q N -1.198 118.351 119.800 -0.418 0.000 2.402 244 Q HA 0.025 4.366 4.340 0.002 0.000 0.206 244 Q C 0.301 175.787 176.000 -0.858 0.000 0.919 244 Q CA 0.544 55.938 55.803 -0.680 0.000 0.923 244 Q CB 0.295 28.462 28.738 -0.952 0.000 1.048 244 Q HN 0.157 nan 8.270 nan 0.000 0.515 245 F N -1.239 118.681 119.950 -0.049 0.000 2.838 245 F HA 0.374 4.902 4.527 0.001 0.000 0.329 245 F C 1.062 177.022 175.800 0.265 0.000 1.116 245 F CA -0.331 57.726 58.000 0.094 0.000 1.155 245 F CB 0.105 39.140 39.000 0.058 0.000 1.106 245 F HN -0.036 nan 8.300 nan 0.000 0.538 246 G N 0.000 109.020 108.800 0.366 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 246 G CA 0.000 45.358 45.100 0.431 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925