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 3qee_1_B DATA FIRST_RESID 28 DATA SEQUENCE QAENPIFTDV FTADPAALVH KGRVYLYAGR DEAPDNTTFF VMNEWLVYSS DATA SEQUENCE DDMANWEAHG PGLRAKDFTW AKGDAWASQV IERNGKFYWY VTVRHDDTKP DATA SEQUENCE GFAIGVAVGD SPIGPFKDAL GKALITNDMT TDTPIDWDDI DPSVFIDDDG DATA SEQUENCE QAYLFWGNTR PRYAKLKKNM VELDGPIRAI EGLPEFTEAI WVHKYQDNYY DATA SEQUENCE LSYAMGFPEK IGYAMGKSIK GPWVYKGILN EVAGNTPTNH QAIIEFNNKH DATA SEQUENCE YFIYHTGAGR PDGGQYRRSV SIDELFYNPD GTIKRIVMTT EGVAPNKSP 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.008 176.000 0.014 0.000 1.003 28 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 28 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 29 A N 1.632 124.464 122.820 0.018 0.000 2.506 29 A HA 0.404 4.730 4.320 0.009 0.000 0.320 29 A C -0.063 177.515 177.584 -0.011 0.000 1.424 29 A CA -0.311 51.732 52.037 0.010 0.000 1.044 29 A CB -0.481 18.538 19.000 0.031 0.000 1.140 29 A HN 0.548 nan 8.150 nan 0.000 0.538 30 E N 2.921 123.108 120.200 -0.023 0.000 2.413 30 E HA 0.107 4.463 4.350 0.009 0.000 0.263 30 E C -0.521 176.032 176.600 -0.078 0.000 1.015 30 E CA -0.423 55.956 56.400 -0.035 0.000 0.916 30 E CB 0.539 30.222 29.700 -0.029 0.000 0.947 30 E HN 0.524 nan 8.360 nan 0.000 0.440 31 N N 3.293 121.948 118.700 -0.074 0.000 2.498 31 N HA 0.279 5.024 4.740 0.009 0.000 0.287 31 N C -2.187 173.262 175.510 -0.101 0.000 1.097 31 N CA -1.621 51.354 53.050 -0.124 0.000 0.973 31 N CB 0.893 39.322 38.487 -0.097 0.000 1.153 31 N HN 0.495 nan 8.380 nan 0.000 0.472 32 P HA 0.198 nan 4.420 nan 0.000 0.276 32 P C 1.017 178.140 177.300 -0.296 0.000 1.244 32 P CA -0.386 62.577 63.100 -0.228 0.000 0.801 32 P CB 1.012 32.609 31.700 -0.172 0.000 1.006 33 I N -2.714 117.543 120.570 -0.521 0.000 2.876 33 I HA 0.121 4.296 4.170 0.009 0.000 0.264 33 I C -0.129 175.559 176.117 -0.715 0.000 1.204 33 I CA 0.716 61.605 61.300 -0.685 0.000 1.485 33 I CB -0.357 37.045 38.000 -0.996 0.000 1.103 33 I HN -0.107 nan 8.210 nan 0.000 0.446 34 F N 1.850 121.630 119.950 -0.283 0.000 2.467 34 F HA 0.417 4.949 4.527 0.008 0.000 0.336 34 F C 1.149 176.830 175.800 -0.197 0.000 1.123 34 F CA -1.316 56.536 58.000 -0.247 0.000 0.964 34 F CB 1.567 40.374 39.000 -0.322 0.000 1.136 34 F HN -0.105 nan 8.300 nan 0.000 0.447 35 T N -3.911 110.650 114.554 0.013 0.000 2.985 35 T HA 0.020 4.375 4.350 0.009 0.000 0.254 35 T C 0.777 175.392 174.700 -0.142 0.000 1.021 35 T CA 0.310 62.356 62.100 -0.089 0.000 0.957 35 T CB -0.088 68.742 68.868 -0.064 0.000 1.047 35 T HN 0.465 nan 8.240 nan 0.000 0.511 36 D N 2.001 122.348 120.400 -0.088 0.000 2.360 36 D HA 0.134 4.779 4.640 0.009 0.000 0.210 36 D C 0.726 176.930 176.300 -0.160 0.000 1.047 36 D CA 0.016 53.950 54.000 -0.109 0.000 0.854 36 D CB 0.088 40.861 40.800 -0.045 0.000 0.936 36 D HN 0.527 nan 8.370 nan 0.000 0.514 37 V N -3.498 116.299 119.914 -0.194 0.000 3.159 37 V HA 0.628 4.753 4.120 0.009 0.000 0.308 37 V C -1.184 174.734 176.094 -0.292 0.000 1.190 37 V CA -1.408 60.778 62.300 -0.189 0.000 1.037 37 V CB 1.503 33.311 31.823 -0.025 0.000 1.060 37 V HN -0.181 nan 8.190 nan 0.000 0.437 38 F N 1.561 121.536 119.950 0.042 0.000 2.408 38 F HA 0.771 5.302 4.527 0.006 0.000 0.344 38 F C 0.881 176.711 175.800 0.049 0.000 1.112 38 F CA -0.046 57.972 58.000 0.030 0.000 1.096 38 F CB 1.936 40.939 39.000 0.005 0.000 1.129 38 F HN 0.839 nan 8.300 nan 0.000 0.486 39 T N 0.379 115.075 114.554 0.237 0.000 2.900 39 T HA 0.943 5.299 4.350 0.009 0.000 0.295 39 T C -0.765 174.022 174.700 0.145 0.000 1.044 39 T CA -0.862 61.355 62.100 0.196 0.000 0.995 39 T CB 1.916 70.926 68.868 0.236 0.000 1.072 39 T HN 0.852 nan 8.240 nan 0.000 0.473 40 A N 1.396 124.317 122.820 0.169 0.000 2.593 40 A HA 0.768 5.094 4.320 0.009 0.000 0.290 40 A C -1.014 176.782 177.584 0.354 0.000 1.126 40 A CA -0.872 51.283 52.037 0.198 0.000 0.695 40 A CB 0.695 19.686 19.000 -0.014 0.000 1.290 40 A HN 0.879 nan 8.150 nan 0.000 0.414 41 D N -0.259 120.472 120.400 0.551 0.000 2.737 41 D HA -0.102 4.543 4.640 0.009 0.000 0.238 41 D C -2.335 174.137 176.300 0.288 0.000 1.157 41 D CA 1.200 55.434 54.000 0.390 0.000 0.694 41 D CB -1.648 39.381 40.800 0.382 0.000 1.021 41 D HN 0.416 nan 8.370 nan 0.000 0.420 42 P HA 0.400 nan 4.420 nan 0.000 0.271 42 P C -0.664 176.694 177.300 0.097 0.000 1.218 42 P CA -0.148 63.017 63.100 0.108 0.000 0.780 42 P CB 1.388 33.056 31.700 -0.053 0.000 0.901 43 A N 1.500 124.434 122.820 0.191 0.000 2.498 43 A HA 0.833 5.159 4.320 0.009 0.000 0.298 43 A C -1.237 176.532 177.584 0.309 0.000 1.075 43 A CA -0.505 51.693 52.037 0.268 0.000 0.714 43 A CB 1.831 21.087 19.000 0.426 0.000 1.299 43 A HN 0.641 nan 8.150 nan 0.000 0.407 44 A N 0.245 123.277 122.820 0.353 0.000 2.587 44 A HA 0.874 5.199 4.320 0.009 0.000 0.293 44 A C -1.226 176.625 177.584 0.445 0.000 1.087 44 A CA -0.305 51.942 52.037 0.349 0.000 0.692 44 A CB 1.171 20.264 19.000 0.156 0.000 1.291 44 A HN 2.263 nan 8.150 nan 0.000 0.407 45 L N -1.802 119.677 121.223 0.426 0.000 2.409 45 L HA 0.939 5.284 4.340 0.009 0.000 0.255 45 L C -1.142 175.955 176.870 0.378 0.000 1.027 45 L CA -0.949 54.140 54.840 0.416 0.000 0.834 45 L CB 1.484 43.807 42.059 0.440 0.000 1.426 45 L HN 0.397 nan 8.230 nan 0.000 0.411 46 V N 0.752 120.887 119.914 0.369 0.000 2.417 46 V HA 0.554 4.680 4.120 0.009 0.000 0.291 46 V C -1.178 175.190 176.094 0.456 0.000 1.024 46 V CA -0.184 62.326 62.300 0.349 0.000 0.861 46 V CB 0.966 32.998 31.823 0.348 0.000 0.985 46 V HN 0.964 nan 8.190 nan 0.000 0.436 47 H N 4.217 123.533 119.070 0.410 0.000 2.744 47 H HA 0.412 4.974 4.556 0.009 0.000 0.339 47 H C 0.023 175.557 175.328 0.343 0.000 1.004 47 H CA -0.796 55.487 56.048 0.391 0.000 1.257 47 H CB 0.924 30.933 29.762 0.410 0.000 1.552 47 H HN 0.624 nan 8.280 nan 0.000 0.522 48 K N 4.192 124.451 120.400 -0.234 0.000 3.311 48 K HA -0.239 4.087 4.320 0.009 0.000 0.270 48 K C 0.749 177.374 176.600 0.041 0.000 0.927 48 K CA 0.980 57.165 56.287 -0.170 0.000 0.706 48 K CB -1.578 30.721 32.500 -0.335 0.000 1.418 48 K HN 1.202 nan 8.250 nan 0.000 0.459 49 G N -0.270 108.612 108.800 0.137 0.000 2.159 49 G HA2 -0.333 3.632 3.960 0.009 0.000 0.256 49 G HA3 -0.333 3.632 3.960 0.009 0.000 0.256 49 G C -0.045 175.005 174.900 0.250 0.000 0.977 49 G CA 0.589 45.813 45.100 0.206 0.000 0.652 49 G HN 0.428 nan 8.290 nan 0.000 0.531 50 R N -0.794 119.788 120.500 0.137 0.000 2.750 50 R HA 0.609 4.954 4.340 0.009 0.000 0.281 50 R C -0.455 175.652 176.300 -0.322 0.000 0.972 50 R CA -0.823 55.181 56.100 -0.160 0.000 0.912 50 R CB 2.454 32.592 30.300 -0.271 0.000 1.187 50 R HN 0.063 nan 8.270 nan 0.000 0.464 51 V N 3.261 122.773 119.914 -0.669 0.000 2.465 51 V HA 0.290 4.416 4.120 0.009 0.000 0.279 51 V C -0.893 174.951 176.094 -0.416 0.000 1.045 51 V CA -0.390 61.618 62.300 -0.486 0.000 0.938 51 V CB 0.816 32.255 31.823 -0.641 0.000 0.986 51 V HN 0.562 nan 8.190 nan 0.000 0.467 52 Y N 4.884 125.201 120.300 0.029 0.000 2.335 52 Y HA 0.670 5.225 4.550 0.008 0.000 0.338 52 Y C -0.213 175.590 175.900 -0.162 0.000 0.977 52 Y CA -0.731 57.327 58.100 -0.070 0.000 1.114 52 Y CB 1.825 40.209 38.460 -0.128 0.000 1.182 52 Y HN 0.521 nan 8.280 nan 0.000 0.463 53 L N 4.762 125.890 121.223 -0.158 0.000 2.356 53 L HA 0.609 4.954 4.340 0.009 0.000 0.277 53 L C -2.009 174.666 176.870 -0.326 0.000 0.996 53 L CA -1.075 53.676 54.840 -0.148 0.000 0.822 53 L CB 0.685 42.636 42.059 -0.180 0.000 1.256 53 L HN 0.466 nan 8.230 nan 0.000 0.413 54 Y N 3.981 124.338 120.300 0.094 0.000 2.393 54 Y HA 0.870 5.424 4.550 0.007 0.000 0.341 54 Y C 0.189 176.246 175.900 0.262 0.000 0.988 54 Y CA -0.467 57.705 58.100 0.119 0.000 1.078 54 Y CB 2.163 40.516 38.460 -0.177 0.000 1.203 54 Y HN 0.826 nan 8.280 nan 0.000 0.453 55 A N 1.232 124.372 122.820 0.532 0.000 2.566 55 A HA 0.690 5.016 4.320 0.009 0.000 0.297 55 A C -0.362 177.560 177.584 0.564 0.000 1.059 55 A CA -0.444 51.885 52.037 0.487 0.000 0.691 55 A CB 0.743 19.943 19.000 0.333 0.000 1.282 55 A HN 0.952 nan 8.150 nan 0.000 0.401 56 G N 0.549 109.655 108.800 0.511 0.000 2.441 56 G HA2 0.454 4.419 3.960 0.009 0.000 0.243 56 G HA3 0.454 4.419 3.960 0.009 0.000 0.243 56 G C 0.119 175.101 174.900 0.137 0.000 1.281 56 G CA -0.352 44.871 45.100 0.205 0.000 0.854 56 G HN 0.845 nan 8.290 nan 0.000 0.560 57 R N 1.860 122.388 120.500 0.047 0.000 2.202 57 R HA 0.128 4.473 4.340 0.009 0.000 0.334 57 R C -0.997 175.343 176.300 0.066 0.000 1.036 57 R CA -0.658 55.490 56.100 0.080 0.000 0.878 57 R CB 0.458 30.794 30.300 0.060 0.000 1.067 57 R HN 0.386 nan 8.270 nan 0.000 0.457 58 D N 3.927 124.399 120.400 0.121 0.000 2.343 58 D HA 0.029 4.675 4.640 0.009 0.000 0.255 58 D C 0.134 176.511 176.300 0.128 0.000 1.187 58 D CA 0.453 54.516 54.000 0.105 0.000 0.875 58 D CB 1.306 42.152 40.800 0.078 0.000 1.136 58 D HN 0.584 nan 8.370 nan 0.000 0.469 59 E N 0.631 120.878 120.200 0.078 0.000 2.538 59 E HA 0.197 4.552 4.350 0.009 0.000 0.207 59 E C 0.087 176.714 176.600 0.043 0.000 1.002 59 E CA -0.365 56.080 56.400 0.075 0.000 0.952 59 E CB 0.875 30.605 29.700 0.050 0.000 1.031 59 E HN 0.406 nan 8.360 nan 0.000 0.476 60 A N 2.884 125.710 122.820 0.010 0.000 2.511 60 A HA 0.091 4.416 4.320 0.009 0.000 0.242 60 A C -1.378 176.194 177.584 -0.019 0.000 1.069 60 A CA -0.846 51.179 52.037 -0.020 0.000 0.763 60 A CB 0.061 19.032 19.000 -0.048 0.000 1.001 60 A HN -0.012 nan 8.150 nan 0.000 0.498 61 P HA 0.048 nan 4.420 nan 0.000 0.241 61 P C -0.417 176.877 177.300 -0.009 0.000 1.191 61 P CA 1.139 64.243 63.100 0.006 0.000 0.771 61 P CB -0.094 31.614 31.700 0.013 0.000 0.929 62 D N -2.499 117.890 120.400 -0.018 0.000 2.779 62 D HA 0.136 4.782 4.640 0.009 0.000 0.331 62 D C -0.202 176.105 176.300 0.012 0.000 1.331 62 D CA -0.725 53.264 54.000 -0.018 0.000 0.866 62 D CB -0.468 40.336 40.800 0.006 0.000 1.409 62 D HN -0.378 nan 8.370 nan 0.000 0.486 63 N N -1.286 117.407 118.700 -0.012 0.000 2.328 63 N HA 0.154 4.900 4.740 0.009 0.000 0.247 63 N C 0.060 175.567 175.510 -0.006 0.000 1.165 63 N CA 0.361 53.368 53.050 -0.072 0.000 0.873 63 N CB 0.857 39.203 38.487 -0.234 0.000 1.125 63 N HN 0.628 nan 8.380 nan 0.000 0.513 64 T N -4.569 110.080 114.554 0.159 0.000 3.058 64 T HA 0.074 4.429 4.350 0.009 0.000 0.278 64 T C 1.415 176.226 174.700 0.185 0.000 0.974 64 T CA 0.140 62.323 62.100 0.139 0.000 0.893 64 T CB 0.291 69.188 68.868 0.048 0.000 1.138 64 T HN 0.091 nan 8.240 nan 0.000 0.529 65 T N -0.652 114.009 114.554 0.178 0.000 3.610 65 T HA 0.615 4.970 4.350 0.009 0.000 0.209 65 T C -0.261 174.348 174.700 -0.151 0.000 0.889 65 T CA -0.029 62.088 62.100 0.028 0.000 1.469 65 T CB 0.150 69.011 68.868 -0.011 0.000 1.557 65 T HN 0.216 nan 8.240 nan 0.000 0.431 66 F N -0.193 119.261 119.950 -0.827 0.000 2.807 66 F HA 0.554 5.075 4.527 -0.010 0.000 0.316 66 F C -1.839 173.261 175.800 -1.167 0.000 1.162 66 F CA -2.843 54.365 58.000 -1.319 0.000 0.910 66 F CB 0.892 39.624 39.000 -0.447 0.000 1.314 66 F HN 0.256 nan 8.300 nan 0.000 0.454 67 F N 2.866 122.003 119.950 -1.354 0.000 2.623 67 F HA 0.361 4.889 4.527 0.002 0.000 0.383 67 F C 0.361 176.047 175.800 -0.189 0.000 1.077 67 F CA 0.023 57.658 58.000 -0.608 0.000 1.268 67 F CB -0.144 38.508 39.000 -0.581 0.000 1.053 67 F HN 0.059 nan 8.300 nan 0.000 0.571 68 V N 6.007 125.968 119.914 0.079 0.000 2.325 68 V HA 0.386 4.512 4.120 0.009 0.000 0.280 68 V C -0.190 175.960 176.094 0.094 0.000 1.016 68 V CA -0.631 61.729 62.300 0.100 0.000 0.818 68 V CB 0.886 32.737 31.823 0.046 0.000 1.019 68 V HN 0.697 nan 8.190 nan 0.000 0.434 69 M N 4.354 124.025 119.600 0.118 0.000 2.204 69 M HA 0.545 5.031 4.480 0.009 0.000 0.293 69 M C 0.116 176.373 176.300 -0.072 0.000 0.994 69 M CA -0.359 54.960 55.300 0.031 0.000 0.925 69 M CB 2.175 34.830 32.600 0.091 0.000 1.577 69 M HN 0.408 nan 8.290 nan 0.000 0.439 70 N N 1.305 119.916 118.700 -0.148 0.000 2.445 70 N HA 0.102 4.847 4.740 0.009 0.000 0.204 70 N C -0.416 174.917 175.510 -0.295 0.000 1.098 70 N CA 0.459 53.401 53.050 -0.180 0.000 0.859 70 N CB 1.134 39.567 38.487 -0.091 0.000 1.249 70 N HN 0.778 nan 8.380 nan 0.000 0.462 71 E N -0.666 119.346 120.200 -0.313 0.000 2.408 71 E HA 0.284 4.640 4.350 0.009 0.000 0.275 71 E C -1.211 175.233 176.600 -0.259 0.000 0.935 71 E CA -0.855 55.399 56.400 -0.244 0.000 0.775 71 E CB 1.607 31.279 29.700 -0.047 0.000 1.277 71 E HN -0.095 nan 8.360 nan 0.000 0.455 72 W N 2.052 123.401 121.300 0.081 0.000 2.606 72 W HA 0.470 5.147 4.660 0.027 0.000 0.332 72 W C -0.441 176.229 176.519 0.252 0.000 1.052 72 W CA -0.832 56.642 57.345 0.215 0.000 1.223 72 W CB 1.608 31.262 29.460 0.323 0.000 1.383 72 W HN 0.374 nan 8.180 nan 0.000 0.524 73 L N 2.324 123.814 121.223 0.446 0.000 2.344 73 L HA 0.675 5.021 4.340 0.009 0.000 0.272 73 L C -0.123 176.871 176.870 0.207 0.000 1.035 73 L CA -1.188 53.777 54.840 0.208 0.000 0.807 73 L CB 1.396 43.473 42.059 0.030 0.000 1.237 73 L HN -0.036 nan 8.230 nan 0.000 0.442 74 V N 1.221 121.123 119.914 -0.021 0.000 2.604 74 V HA 0.490 4.616 4.120 0.009 0.000 0.305 74 V C -1.090 174.874 176.094 -0.217 0.000 1.043 74 V CA -0.671 61.583 62.300 -0.078 0.000 0.888 74 V CB 1.698 33.531 31.823 0.016 0.000 0.995 74 V HN 0.458 nan 8.190 nan 0.000 0.429 75 Y N 1.406 121.705 120.300 -0.002 0.000 2.576 75 Y HA 0.764 5.318 4.550 0.007 0.000 0.346 75 Y C 0.372 176.450 175.900 0.296 0.000 1.018 75 Y CA -0.631 57.558 58.100 0.149 0.000 1.050 75 Y CB 2.553 40.998 38.460 -0.025 0.000 1.280 75 Y HN 0.725 nan 8.280 nan 0.000 0.474 76 S N 0.201 116.221 115.700 0.533 0.000 2.618 76 S HA 0.867 5.342 4.470 0.009 0.000 0.277 76 S C -1.118 173.445 174.600 -0.062 0.000 1.138 76 S CA -0.745 57.538 58.200 0.138 0.000 0.844 76 S CB 2.022 65.095 63.200 -0.211 0.000 1.127 76 S HN 0.695 nan 8.310 nan 0.000 0.474 77 S N 0.034 115.428 115.700 -0.510 0.000 2.535 77 S HA 0.448 4.924 4.470 0.009 0.000 0.272 77 S C -1.278 172.957 174.600 -0.609 0.000 1.149 77 S CA -0.362 57.370 58.200 -0.780 0.000 0.888 77 S CB 1.475 63.594 63.200 -1.802 0.000 1.110 77 S HN 0.916 nan 8.310 nan 0.000 0.463 78 D N 1.832 122.008 120.400 -0.374 0.000 2.340 78 D HA 0.147 4.793 4.640 0.009 0.000 0.217 78 D C 0.522 176.827 176.300 0.008 0.000 1.081 78 D CA 0.191 54.110 54.000 -0.134 0.000 0.842 78 D CB 0.157 40.930 40.800 -0.045 0.000 0.934 78 D HN 0.573 nan 8.370 nan 0.000 0.511 79 D N -1.485 118.795 120.400 -0.200 0.000 2.497 79 D HA 0.021 4.666 4.640 0.009 0.000 0.256 79 D C 1.058 177.241 176.300 -0.196 0.000 1.273 79 D CA -0.223 53.735 54.000 -0.070 0.000 0.812 79 D CB -0.005 40.733 40.800 -0.103 0.000 1.190 79 D HN -0.103 nan 8.370 nan 0.000 0.524 80 M N -0.381 118.895 119.600 -0.541 0.000 2.939 80 M HA -0.200 4.286 4.480 0.009 0.000 0.194 80 M C 0.883 176.986 176.300 -0.328 0.000 0.617 80 M CA 1.083 56.045 55.300 -0.564 0.000 0.734 80 M CB -2.010 30.248 32.600 -0.569 0.000 2.637 80 M HN 0.455 nan 8.290 nan 0.000 0.316 81 A N -1.256 121.317 122.820 -0.411 0.000 1.977 81 A HA 0.313 4.639 4.320 0.009 0.000 0.197 81 A C 0.773 178.224 177.584 -0.221 0.000 1.554 81 A CA 0.129 52.062 52.037 -0.172 0.000 1.037 81 A CB 0.472 19.418 19.000 -0.091 0.000 1.083 81 A HN 0.455 nan 8.150 nan 0.000 0.471 82 N N -0.069 118.385 118.700 -0.410 0.000 2.444 82 N HA 0.378 5.123 4.740 0.009 0.000 0.262 82 N C -1.956 173.292 175.510 -0.437 0.000 0.974 82 N CA -0.007 52.884 53.050 -0.265 0.000 0.933 82 N CB 0.996 39.384 38.487 -0.165 0.000 1.137 82 N HN 0.413 nan 8.380 nan 0.000 0.498 83 W N 0.858 122.165 121.300 0.012 0.000 2.529 83 W HA 0.309 4.976 4.660 0.012 0.000 0.321 83 W C 0.686 177.242 176.519 0.062 0.000 1.047 83 W CA -0.722 56.662 57.345 0.066 0.000 1.216 83 W CB 1.227 30.816 29.460 0.216 0.000 1.357 83 W HN 0.322 nan 8.180 nan 0.000 0.489 84 E N 2.116 122.433 120.200 0.195 0.000 2.259 84 E HA 0.556 4.912 4.350 0.009 0.000 0.281 84 E C -0.502 176.049 176.600 -0.082 0.000 1.027 84 E CA -0.458 55.929 56.400 -0.020 0.000 0.838 84 E CB 0.938 30.529 29.700 -0.182 0.000 1.066 84 E HN 0.522 nan 8.360 nan 0.000 0.401 85 A N 5.188 127.910 122.820 -0.163 0.000 2.276 85 A HA 0.200 4.525 4.320 0.009 0.000 0.300 85 A C -0.038 177.262 177.584 -0.474 0.000 1.235 85 A CA -0.442 51.374 52.037 -0.369 0.000 0.867 85 A CB 0.304 19.159 19.000 -0.241 0.000 1.137 85 A HN 0.836 nan 8.150 nan 0.000 0.527 86 H N 2.631 121.527 119.070 -0.289 0.000 2.575 86 H HA 0.247 4.808 4.556 0.008 0.000 0.267 86 H C 1.500 176.742 175.328 -0.142 0.000 0.966 86 H CA 0.920 56.882 56.048 -0.144 0.000 1.165 86 H CB 0.466 30.189 29.762 -0.064 0.000 1.433 86 H HN 1.183 nan 8.280 nan 0.000 0.544 87 G N 1.578 110.275 108.800 -0.173 0.000 2.681 87 G HA2 -0.222 3.744 3.960 0.009 0.000 0.220 87 G HA3 -0.222 3.744 3.960 0.009 0.000 0.220 87 G C -2.613 172.275 174.900 -0.018 0.000 1.353 87 G CA -1.006 44.025 45.100 -0.116 0.000 0.872 87 G HN 0.072 nan 8.290 nan 0.000 0.557 88 P HA 0.335 nan 4.420 nan 0.000 0.267 88 P C 0.881 178.301 177.300 0.200 0.000 1.205 88 P CA 0.992 64.164 63.100 0.120 0.000 0.765 88 P CB 0.811 32.559 31.700 0.079 0.000 0.828 89 G N 2.254 111.261 108.800 0.346 0.000 2.762 89 G HA2 0.307 4.272 3.960 0.009 0.000 0.209 89 G HA3 0.307 4.272 3.960 0.009 0.000 0.209 89 G C -0.290 174.837 174.900 0.378 0.000 1.134 89 G CA 0.392 45.790 45.100 0.498 0.000 0.781 89 G HN 0.459 nan 8.290 nan 0.000 0.528 90 L N -0.564 120.772 121.223 0.188 0.000 2.672 90 L HA 0.659 5.005 4.340 0.009 0.000 0.256 90 L C -1.711 175.288 176.870 0.215 0.000 0.946 90 L CA -0.872 53.977 54.840 0.014 0.000 0.889 90 L CB 1.851 43.544 42.059 -0.609 0.000 1.441 90 L HN 0.072 nan 8.230 nan 0.000 0.418 91 R N 2.133 122.722 120.500 0.147 0.000 2.670 91 R HA 0.793 5.139 4.340 0.009 0.000 0.289 91 R C 0.688 177.099 176.300 0.185 0.000 0.965 91 R CA -0.003 56.151 56.100 0.089 0.000 0.899 91 R CB 1.740 32.038 30.300 -0.003 0.000 1.173 91 R HN 0.761 nan 8.270 nan 0.000 0.456 92 A N 2.192 125.022 122.820 0.016 0.000 1.940 92 A HA -0.181 4.144 4.320 0.009 0.000 0.219 92 A C 1.208 178.833 177.584 0.069 0.000 1.176 92 A CA 1.451 53.550 52.037 0.102 0.000 0.631 92 A CB -0.256 18.664 19.000 -0.133 0.000 0.814 92 A HN 0.667 nan 8.150 nan 0.000 0.446 93 K N -0.228 120.151 120.400 -0.034 0.000 2.525 93 K HA -0.033 4.293 4.320 0.009 0.000 0.192 93 K C 0.525 177.055 176.600 -0.116 0.000 1.029 93 K CA 0.637 56.873 56.287 -0.084 0.000 1.029 93 K CB -0.027 32.424 32.500 -0.082 0.000 0.814 93 K HN 0.359 nan 8.250 nan 0.000 0.503 94 D N 0.399 120.719 120.400 -0.133 0.000 2.309 94 D HA -0.092 4.554 4.640 0.009 0.000 0.212 94 D C -0.129 175.877 176.300 -0.491 0.000 0.968 94 D CA 0.892 54.716 54.000 -0.293 0.000 0.882 94 D CB -0.005 40.576 40.800 -0.365 0.000 0.918 94 D HN 0.073 nan 8.370 nan 0.000 0.503 95 F N 0.703 120.438 119.950 -0.358 0.000 2.404 95 F HA 0.127 4.657 4.527 0.005 0.000 0.358 95 F C 1.938 177.324 175.800 -0.689 0.000 1.120 95 F CA -0.516 57.084 58.000 -0.667 0.000 1.144 95 F CB 1.155 39.444 39.000 -1.184 0.000 1.133 95 F HN -0.236 nan 8.300 nan 0.000 0.495 96 T N -0.751 113.622 114.554 -0.301 0.000 2.962 96 T HA -0.170 4.185 4.350 0.009 0.000 0.270 96 T C 1.319 175.969 174.700 -0.083 0.000 1.088 96 T CA 0.675 62.700 62.100 -0.125 0.000 1.127 96 T CB -0.253 68.622 68.868 0.011 0.000 0.883 96 T HN 0.796 nan 8.240 nan 0.000 0.493 97 W N 1.445 122.722 121.300 -0.039 0.000 3.290 97 W HA 0.726 5.395 4.660 0.015 0.000 0.287 97 W C 0.169 176.478 176.519 -0.350 0.000 1.288 97 W CA -0.789 56.451 57.345 -0.175 0.000 1.725 97 W CB -0.379 28.961 29.460 -0.201 0.000 1.103 97 W HN 0.293 nan 8.180 nan 0.000 0.670 98 A N 1.829 124.314 122.820 -0.558 0.000 2.312 98 A HA 0.393 4.719 4.320 0.009 0.000 0.328 98 A C 1.030 178.468 177.584 -0.242 0.000 1.158 98 A CA -0.591 51.165 52.037 -0.468 0.000 0.821 98 A CB 1.526 20.122 19.000 -0.674 0.000 1.170 98 A HN 0.117 nan 8.150 nan 0.000 0.490 99 K N 0.460 120.750 120.400 -0.183 0.000 2.116 99 K HA 0.269 4.594 4.320 0.009 0.000 0.203 99 K C 0.970 177.488 176.600 -0.137 0.000 1.052 99 K CA 1.123 57.329 56.287 -0.136 0.000 0.952 99 K CB 0.096 32.515 32.500 -0.135 0.000 0.729 99 K HN 1.054 nan 8.250 nan 0.000 0.446 100 G N 0.313 109.013 108.800 -0.167 0.000 2.356 100 G HA2 0.019 3.984 3.960 0.009 0.000 0.266 100 G HA3 0.019 3.984 3.960 0.009 0.000 0.266 100 G C -1.777 173.023 174.900 -0.167 0.000 1.312 100 G CA -0.541 44.474 45.100 -0.142 0.000 0.922 100 G HN 0.126 nan 8.290 nan 0.000 0.480 101 D N -0.901 119.419 120.400 -0.133 0.000 4.520 101 D HA 0.064 4.710 4.640 0.009 0.000 0.245 101 D C 0.446 176.695 176.300 -0.085 0.000 1.068 101 D CA 1.251 55.167 54.000 -0.139 0.000 1.211 101 D CB -1.222 39.324 40.800 -0.423 0.000 0.818 101 D HN 1.686 nan 8.370 nan 0.000 0.392 102 A N 2.225 124.956 122.820 -0.148 0.000 2.990 102 A HA 0.329 4.655 4.320 0.009 0.000 0.282 102 A C 0.250 177.825 177.584 -0.013 0.000 1.688 102 A CA -0.292 51.347 52.037 -0.664 0.000 1.391 102 A CB -0.027 18.073 19.000 -1.500 0.000 1.112 102 A HN 0.348 nan 8.150 nan 0.000 0.588 103 W N 0.666 122.064 121.300 0.164 0.000 2.169 103 W HA 0.590 5.247 4.660 -0.005 0.000 0.447 103 W C 0.873 177.673 176.519 0.469 0.000 1.829 103 W CA -0.893 56.581 57.345 0.215 0.000 2.025 103 W CB 0.292 29.818 29.460 0.110 0.000 1.542 103 W HN 0.637 nan 8.180 nan 0.000 0.727 104 A N 1.407 124.521 122.820 0.490 0.000 2.561 104 A HA 0.413 4.739 4.320 0.009 0.000 0.234 104 A C 0.155 177.997 177.584 0.431 0.000 1.055 104 A CA 0.758 53.041 52.037 0.409 0.000 0.756 104 A CB -0.419 18.695 19.000 0.189 0.000 0.986 104 A HN 0.609 nan 8.150 nan 0.000 0.505 105 S N 1.091 117.036 115.700 0.409 0.000 2.685 105 S HA 0.773 5.248 4.470 0.009 0.000 0.282 105 S C -0.916 173.881 174.600 0.329 0.000 1.159 105 S CA -0.621 57.778 58.200 0.331 0.000 0.833 105 S CB 1.717 65.029 63.200 0.187 0.000 1.151 105 S HN 1.089 nan 8.310 nan 0.000 0.485 106 Q N 0.505 120.480 119.800 0.291 0.000 2.353 106 Q HA 0.616 4.962 4.340 0.009 0.000 0.275 106 Q C -2.185 173.832 176.000 0.028 0.000 1.029 106 Q CA -0.762 55.154 55.803 0.189 0.000 0.848 106 Q CB 2.256 31.130 28.738 0.227 0.000 1.390 106 Q HN 0.739 nan 8.270 nan 0.000 0.401 107 V N 4.230 123.992 119.914 -0.253 0.000 2.581 107 V HA 0.680 4.805 4.120 0.009 0.000 0.303 107 V C -0.336 175.777 176.094 0.032 0.000 1.041 107 V CA -0.648 61.437 62.300 -0.358 0.000 0.907 107 V CB 1.710 32.823 31.823 -1.182 0.000 0.994 107 V HN 0.788 nan 8.190 nan 0.000 0.442 108 I N 1.946 122.624 120.570 0.181 0.000 2.894 108 I HA 0.502 4.677 4.170 0.009 0.000 0.302 108 I C -0.577 175.653 176.117 0.189 0.000 1.188 108 I CA -0.480 60.951 61.300 0.219 0.000 1.014 108 I CB 2.508 40.641 38.000 0.221 0.000 1.242 108 I HN 0.809 nan 8.210 nan 0.000 0.430 109 E N 6.524 126.761 120.200 0.061 0.000 2.216 109 E HA 0.467 4.822 4.350 0.009 0.000 0.279 109 E C -1.062 175.486 176.600 -0.087 0.000 0.997 109 E CA -0.658 55.575 56.400 -0.279 0.000 0.817 109 E CB 1.247 30.726 29.700 -0.370 0.000 1.096 109 E HN 0.487 nan 8.360 nan 0.000 0.393 110 R N 3.470 123.930 120.500 -0.068 0.000 2.522 110 R HA 0.133 4.479 4.340 0.009 0.000 0.283 110 R C -0.929 175.384 176.300 0.021 0.000 1.074 110 R CA -0.549 55.568 56.100 0.029 0.000 0.925 110 R CB 0.781 31.133 30.300 0.087 0.000 1.205 110 R HN 0.737 nan 8.270 nan 0.000 0.436 111 N N 2.446 121.142 118.700 -0.007 0.000 2.714 111 N HA -0.212 4.533 4.740 0.009 0.000 0.252 111 N C 0.460 175.952 175.510 -0.030 0.000 1.014 111 N CA 2.000 55.051 53.050 0.002 0.000 0.735 111 N CB -0.972 37.535 38.487 0.032 0.000 0.924 111 N HN 1.056 nan 8.380 nan 0.000 0.540 112 G N -1.830 106.912 108.800 -0.097 0.000 2.179 112 G HA2 -0.327 3.639 3.960 0.009 0.000 0.260 112 G HA3 -0.327 3.639 3.960 0.009 0.000 0.260 112 G C 0.047 174.821 174.900 -0.210 0.000 0.977 112 G CA 0.939 45.976 45.100 -0.105 0.000 0.641 112 G HN 0.559 nan 8.290 nan 0.000 0.533 113 K N -0.629 119.578 120.400 -0.322 0.000 2.238 113 K HA 0.788 5.113 4.320 0.009 0.000 0.239 113 K C -0.926 175.223 176.600 -0.753 0.000 0.987 113 K CA -0.762 55.291 56.287 -0.391 0.000 0.857 113 K CB 1.293 33.584 32.500 -0.348 0.000 1.154 113 K HN 0.073 nan 8.250 nan 0.000 0.439 114 F N 0.960 120.666 119.950 -0.407 0.000 2.507 114 F HA 0.332 4.864 4.527 0.009 0.000 0.328 114 F C -0.593 175.047 175.800 -0.266 0.000 1.136 114 F CA -0.805 57.078 58.000 -0.196 0.000 0.930 114 F CB 1.180 40.153 39.000 -0.045 0.000 1.166 114 F HN 0.291 nan 8.300 nan 0.000 0.436 115 Y N 2.182 122.587 120.300 0.175 0.000 2.331 115 Y HA 0.282 4.837 4.550 0.009 0.000 0.338 115 Y C -0.769 175.088 175.900 -0.072 0.000 0.992 115 Y CA -0.989 57.124 58.100 0.021 0.000 1.121 115 Y CB 1.331 39.757 38.460 -0.057 0.000 1.184 115 Y HN 0.551 nan 8.280 nan 0.000 0.469 116 W N 6.268 127.398 121.300 -0.284 0.000 2.336 116 W HA 0.389 5.056 4.660 0.012 0.000 0.315 116 W C -1.776 174.484 176.519 -0.431 0.000 1.016 116 W CA -1.965 55.130 57.345 -0.417 0.000 1.318 116 W CB 0.255 29.294 29.460 -0.702 0.000 1.247 116 W HN 0.501 nan 8.180 nan 0.000 0.414 117 Y N 4.915 125.369 120.300 0.256 0.000 2.336 117 Y HA 0.367 4.922 4.550 0.008 0.000 0.335 117 Y C 0.770 176.706 175.900 0.061 0.000 1.046 117 Y CA -0.457 57.721 58.100 0.130 0.000 1.198 117 Y CB 0.772 39.303 38.460 0.119 0.000 1.182 117 Y HN 0.164 nan 8.280 nan 0.000 0.502 118 V N -0.393 119.526 119.914 0.007 0.000 2.864 118 V HA 0.670 4.795 4.120 0.009 0.000 0.314 118 V C -0.272 175.882 176.094 0.101 0.000 1.073 118 V CA -0.880 61.357 62.300 -0.106 0.000 0.956 118 V CB 1.807 33.300 31.823 -0.550 0.000 1.023 118 V HN 0.668 nan 8.190 nan 0.000 0.435 119 T N 3.850 118.580 114.554 0.295 0.000 2.767 119 T HA 0.694 5.049 4.350 0.009 0.000 0.288 119 T C -0.101 174.831 174.700 0.386 0.000 0.963 119 T CA -0.192 62.126 62.100 0.363 0.000 1.019 119 T CB 1.010 70.159 68.868 0.467 0.000 0.923 119 T HN 1.391 nan 8.240 nan 0.000 0.468 120 V N 1.307 121.384 119.914 0.272 0.000 3.078 120 V HA 0.661 4.786 4.120 0.009 0.000 0.311 120 V C -0.337 175.803 176.094 0.076 0.000 1.138 120 V CA -1.662 60.709 62.300 0.119 0.000 1.007 120 V CB 2.002 33.748 31.823 -0.128 0.000 1.045 120 V HN 0.776 nan 8.190 nan 0.000 0.432 121 R N 1.822 122.165 120.500 -0.261 0.000 2.316 121 R HA 0.244 4.589 4.340 0.009 0.000 0.314 121 R C -0.051 176.122 176.300 -0.212 0.000 1.069 121 R CA -0.421 55.313 56.100 -0.610 0.000 0.959 121 R CB 0.073 29.893 30.300 -0.799 0.000 0.987 121 R HN 1.018 nan 8.270 nan 0.000 0.446 122 H N 2.730 121.725 119.070 -0.125 0.000 2.771 122 H HA -0.037 4.525 4.556 0.009 0.000 0.364 122 H C -0.213 175.115 175.328 -0.000 0.000 1.133 122 H CA 0.134 56.233 56.048 0.086 0.000 1.423 122 H CB 0.754 30.597 29.762 0.136 0.000 1.425 122 H HN 0.747 nan 8.280 nan 0.000 0.606 123 D N 1.602 122.104 120.400 0.170 0.000 2.346 123 D HA -0.112 4.533 4.640 0.009 0.000 0.236 123 D C 0.341 176.787 176.300 0.244 0.000 1.259 123 D CA -0.170 53.930 54.000 0.166 0.000 0.898 123 D CB 0.507 41.379 40.800 0.120 0.000 1.178 123 D HN 0.359 nan 8.370 nan 0.000 0.457 124 D N -1.117 119.350 120.400 0.111 0.000 2.363 124 D HA -0.063 4.582 4.640 0.009 0.000 0.226 124 D C 1.626 177.959 176.300 0.054 0.000 1.020 124 D CA 0.867 54.905 54.000 0.063 0.000 0.892 124 D CB -0.345 40.469 40.800 0.025 0.000 0.900 124 D HN 0.658 nan 8.370 nan 0.000 0.531 125 T N -2.015 112.598 114.554 0.097 0.000 2.995 125 T HA -0.050 4.305 4.350 0.009 0.000 0.269 125 T C 0.956 175.630 174.700 -0.043 0.000 1.091 125 T CA 0.562 62.693 62.100 0.052 0.000 1.128 125 T CB 0.223 69.147 68.868 0.094 0.000 0.891 125 T HN -0.175 nan 8.240 nan 0.000 0.492 126 K N 2.084 122.396 120.400 -0.146 0.000 2.920 126 K HA 0.353 4.678 4.320 0.009 0.000 0.175 126 K C -3.192 173.263 176.600 -0.241 0.000 1.099 126 K CA -1.905 54.165 56.287 -0.362 0.000 0.939 126 K CB 1.624 33.614 32.500 -0.850 0.000 1.148 126 K HN 0.223 nan 8.250 nan 0.000 0.613 127 P HA 0.072 nan 4.420 nan 0.000 0.264 127 P C 0.448 177.740 177.300 -0.015 0.000 1.183 127 P CA 0.929 64.012 63.100 -0.029 0.000 0.763 127 P CB 0.696 32.389 31.700 -0.011 0.000 0.807 128 G N 1.639 110.432 108.800 -0.013 0.000 2.462 128 G HA2 -0.070 3.895 3.960 0.009 0.000 0.685 128 G HA3 -0.070 3.895 3.960 0.009 0.000 0.685 128 G C -0.988 173.899 174.900 -0.022 0.000 1.295 128 G CA -1.089 44.030 45.100 0.031 0.000 0.941 128 G HN 0.250 nan 8.290 nan 0.000 0.554 129 F N 0.817 120.856 119.950 0.147 0.000 2.444 129 F HA 0.594 5.123 4.527 0.003 0.000 0.331 129 F C 1.216 177.117 175.800 0.169 0.000 1.167 129 F CA 1.306 59.390 58.000 0.140 0.000 1.262 129 F CB 1.391 40.489 39.000 0.163 0.000 1.196 129 F HN 1.047 nan 8.300 nan 0.000 0.583 130 A N 1.828 124.876 122.820 0.380 0.000 2.593 130 A HA 0.773 5.098 4.320 0.009 0.000 0.290 130 A C -1.615 176.110 177.584 0.235 0.000 1.126 130 A CA -0.705 51.499 52.037 0.279 0.000 0.695 130 A CB 1.321 20.548 19.000 0.378 0.000 1.290 130 A HN 0.444 nan 8.150 nan 0.000 0.414 131 I N 1.515 122.137 120.570 0.086 0.000 2.354 131 I HA 0.533 4.708 4.170 0.009 0.000 0.292 131 I C 0.751 176.903 176.117 0.060 0.000 0.989 131 I CA -0.072 61.252 61.300 0.040 0.000 1.188 131 I CB 0.581 38.496 38.000 -0.142 0.000 1.342 131 I HN 0.787 nan 8.210 nan 0.000 0.457 132 G N 4.441 113.289 108.800 0.079 0.000 2.537 132 G HA2 0.630 4.596 3.960 0.009 0.000 0.323 132 G HA3 0.630 4.596 3.960 0.009 0.000 0.323 132 G C -1.352 173.566 174.900 0.030 0.000 1.207 132 G CA -0.588 44.561 45.100 0.082 0.000 0.976 132 G HN 0.398 nan 8.290 nan 0.000 0.487 133 V N -0.185 119.829 119.914 0.167 0.000 2.623 133 V HA 0.790 4.915 4.120 0.009 0.000 0.304 133 V C -0.205 176.046 176.094 0.262 0.000 1.054 133 V CA -0.247 62.085 62.300 0.052 0.000 0.882 133 V CB 1.220 32.979 31.823 -0.105 0.000 1.002 133 V HN 1.360 nan 8.190 nan 0.000 0.424 134 A N 5.132 128.068 122.820 0.192 0.000 2.330 134 A HA 0.954 5.279 4.320 0.009 0.000 0.329 134 A C -0.923 176.791 177.584 0.216 0.000 1.135 134 A CA -0.515 51.642 52.037 0.199 0.000 0.817 134 A CB 2.056 21.125 19.000 0.114 0.000 1.269 134 A HN 1.584 nan 8.150 nan 0.000 0.469 135 V N -0.032 120.006 119.914 0.207 0.000 2.876 135 V HA 0.875 5.001 4.120 0.009 0.000 0.312 135 V C 0.086 176.199 176.094 0.033 0.000 1.085 135 V CA 0.497 62.830 62.300 0.054 0.000 0.945 135 V CB 2.071 33.830 31.823 -0.107 0.000 1.017 135 V HN 1.611 nan 8.190 nan 0.000 0.428 136 G N 2.851 111.545 108.800 -0.177 0.000 2.660 136 G HA2 0.482 4.447 3.960 0.009 0.000 0.294 136 G HA3 0.482 4.447 3.960 0.009 0.000 0.294 136 G C -0.558 174.162 174.900 -0.300 0.000 1.369 136 G CA -0.316 44.452 45.100 -0.553 0.000 0.912 136 G HN 0.597 nan 8.290 nan 0.000 0.479 137 D N -0.483 119.750 120.400 -0.278 0.000 2.347 137 D HA 0.107 4.752 4.640 0.009 0.000 0.213 137 D C 1.402 177.661 176.300 -0.070 0.000 0.985 137 D CA 1.177 55.103 54.000 -0.124 0.000 0.879 137 D CB 0.631 41.357 40.800 -0.125 0.000 0.919 137 D HN 0.486 nan 8.370 nan 0.000 0.526 138 S N -0.878 114.646 115.700 -0.294 0.000 2.607 138 S HA 0.398 4.874 4.470 0.009 0.000 0.273 138 S C -2.516 171.377 174.600 -1.178 0.000 1.148 138 S CA -1.080 56.778 58.200 -0.570 0.000 0.833 138 S CB 2.664 65.622 63.200 -0.404 0.000 1.130 138 S HN -0.314 nan 8.310 nan 0.000 0.470 139 P HA 0.075 nan 4.420 nan 0.000 0.230 139 P C 1.224 178.194 177.300 -0.550 0.000 1.158 139 P CA 0.682 62.867 63.100 -1.525 0.000 0.769 139 P CB -0.434 30.081 31.700 -1.975 0.000 0.807 140 I N -5.457 114.812 120.570 -0.501 0.000 3.928 140 I HA 0.486 4.661 4.170 0.009 0.000 0.335 140 I C 0.756 176.827 176.117 -0.077 0.000 1.325 140 I CA -0.146 61.044 61.300 -0.183 0.000 1.107 140 I CB -0.221 37.568 38.000 -0.352 0.000 1.014 140 I HN -0.025 nan 8.210 nan 0.000 0.400 141 G N 2.290 110.801 108.800 -0.481 0.000 2.512 141 G HA2 -0.163 3.802 3.960 0.009 0.000 0.210 141 G HA3 -0.163 3.802 3.960 0.009 0.000 0.210 141 G C -2.833 171.801 174.900 -0.443 0.000 1.295 141 G CA -0.464 44.182 45.100 -0.756 0.000 0.934 141 G HN 0.256 nan 8.290 nan 0.000 0.554 142 P HA 0.527 nan 4.420 nan 0.000 0.269 142 P C -0.800 176.289 177.300 -0.351 0.000 1.215 142 P CA 0.160 63.138 63.100 -0.204 0.000 0.780 142 P CB 0.285 31.921 31.700 -0.107 0.000 0.898 143 F N 1.436 121.386 119.950 -0.000 0.000 2.469 143 F HA 0.479 5.012 4.527 0.010 0.000 0.332 143 F C 1.034 176.771 175.800 -0.106 0.000 1.103 143 F CA -0.236 57.754 58.000 -0.016 0.000 0.979 143 F CB 1.998 41.042 39.000 0.073 0.000 1.137 143 F HN 0.019 nan 8.300 nan 0.000 0.463 144 K N 1.213 121.648 120.400 0.058 0.000 2.469 144 K HA 0.174 4.500 4.320 0.009 0.000 0.254 144 K C -1.474 175.066 176.600 -0.099 0.000 0.939 144 K CA -1.174 55.063 56.287 -0.082 0.000 0.812 144 K CB 2.167 34.629 32.500 -0.065 0.000 1.301 144 K HN 0.512 nan 8.250 nan 0.000 0.433 145 D N 1.638 121.876 120.400 -0.270 0.000 2.662 145 D HA -0.084 4.562 4.640 0.009 0.000 0.233 145 D C 0.494 176.841 176.300 0.080 0.000 1.129 145 D CA 0.431 54.377 54.000 -0.090 0.000 0.851 145 D CB 0.982 41.732 40.800 -0.083 0.000 1.152 145 D HN 0.619 nan 8.370 nan 0.000 0.507 146 A N 3.931 126.850 122.820 0.164 0.000 2.218 146 A HA 0.081 4.407 4.320 0.009 0.000 0.209 146 A C 1.870 179.536 177.584 0.138 0.000 1.168 146 A CA 0.326 52.450 52.037 0.145 0.000 0.804 146 A CB 0.101 19.213 19.000 0.186 0.000 0.834 146 A HN 0.676 nan 8.150 nan 0.000 0.482 147 L N -3.067 118.258 121.223 0.170 0.000 2.694 147 L HA 0.311 4.657 4.340 0.009 0.000 0.228 147 L C 1.717 178.660 176.870 0.123 0.000 1.048 147 L CA 0.720 55.633 54.840 0.122 0.000 0.887 147 L CB 0.309 42.421 42.059 0.089 0.000 1.265 147 L HN 0.471 nan 8.230 nan 0.000 0.492 148 G N 1.571 110.506 108.800 0.224 0.000 2.157 148 G HA2 -0.271 3.694 3.960 0.009 0.000 0.248 148 G HA3 -0.271 3.694 3.960 0.009 0.000 0.248 148 G C 0.142 175.155 174.900 0.189 0.000 0.979 148 G CA 0.741 45.985 45.100 0.240 0.000 0.650 148 G HN 0.468 nan 8.290 nan 0.000 0.529 149 K N -1.539 118.836 120.400 -0.042 0.000 2.578 149 K HA 0.824 5.149 4.320 0.009 0.000 0.287 149 K C 0.002 176.003 176.600 -0.997 0.000 1.010 149 K CA -0.539 55.351 56.287 -0.661 0.000 0.889 149 K CB 0.851 33.154 32.500 -0.327 0.000 1.514 149 K HN 1.219 nan 8.250 nan 0.000 0.424 150 A N 0.979 122.849 122.820 -1.583 0.000 2.445 150 A HA 0.198 4.523 4.320 0.009 0.000 0.242 150 A C 0.752 178.070 177.584 -0.444 0.000 1.075 150 A CA -0.493 50.848 52.037 -1.159 0.000 0.777 150 A CB 0.164 18.595 19.000 -0.948 0.000 1.013 150 A HN 0.735 nan 8.150 nan 0.000 0.493 151 L N 2.086 123.161 121.223 -0.246 0.000 2.068 151 L HA 0.175 4.520 4.340 0.009 0.000 0.204 151 L C 0.318 177.061 176.870 -0.212 0.000 1.076 151 L CA 1.587 56.333 54.840 -0.157 0.000 0.753 151 L CB -0.108 41.918 42.059 -0.054 0.000 0.910 151 L HN 0.592 nan 8.230 nan 0.000 0.439 152 I N 0.377 120.800 120.570 -0.246 0.000 2.418 152 I HA 0.299 4.475 4.170 0.009 0.000 0.287 152 I C -0.089 175.936 176.117 -0.153 0.000 1.008 152 I CA -0.310 60.833 61.300 -0.261 0.000 1.104 152 I CB 0.939 38.631 38.000 -0.513 0.000 1.264 152 I HN 0.172 nan 8.210 nan 0.000 0.438 153 T N 1.011 115.493 114.554 -0.120 0.000 2.945 153 T HA 0.282 4.637 4.350 0.009 0.000 0.286 153 T C 0.956 175.638 174.700 -0.030 0.000 1.025 153 T CA -0.609 61.432 62.100 -0.099 0.000 1.039 153 T CB 1.908 70.654 68.868 -0.204 0.000 1.068 153 T HN 0.458 nan 8.240 nan 0.000 0.497 154 N N 1.391 120.082 118.700 -0.014 0.000 2.137 154 N HA -0.193 4.552 4.740 0.009 0.000 0.190 154 N C 1.432 176.952 175.510 0.016 0.000 1.017 154 N CA 2.089 55.163 53.050 0.039 0.000 0.859 154 N CB -0.500 38.011 38.487 0.040 0.000 1.002 154 N HN 0.837 nan 8.380 nan 0.000 0.428 155 D N -0.719 119.664 120.400 -0.028 0.000 2.348 155 D HA -0.148 4.497 4.640 0.009 0.000 0.216 155 D C 1.510 177.803 176.300 -0.011 0.000 0.970 155 D CA 0.446 54.431 54.000 -0.026 0.000 0.889 155 D CB -0.306 40.463 40.800 -0.051 0.000 0.912 155 D HN 0.432 nan 8.370 nan 0.000 0.524 156 M N 0.670 120.272 119.600 0.003 0.000 2.476 156 M HA -0.021 4.465 4.480 0.009 0.000 0.262 156 M C 0.323 176.660 176.300 0.061 0.000 1.079 156 M CA 0.886 56.201 55.300 0.025 0.000 1.104 156 M CB 0.219 32.835 32.600 0.027 0.000 1.409 156 M HN 0.017 nan 8.290 nan 0.000 0.467 157 T N -2.547 112.050 114.554 0.072 0.000 3.008 157 T HA 0.384 4.739 4.350 0.009 0.000 0.328 157 T C 0.278 174.994 174.700 0.025 0.000 1.020 157 T CA -0.744 61.397 62.100 0.069 0.000 1.043 157 T CB 0.867 69.822 68.868 0.145 0.000 1.010 157 T HN 0.206 nan 8.240 nan 0.000 0.466 158 T N -1.723 112.831 114.554 -0.001 0.000 3.132 158 T HA 0.131 4.486 4.350 0.009 0.000 0.274 158 T C 1.131 175.814 174.700 -0.028 0.000 1.011 158 T CA -0.031 62.060 62.100 -0.015 0.000 0.899 158 T CB -0.025 68.834 68.868 -0.015 0.000 1.089 158 T HN 0.614 nan 8.240 nan 0.000 0.543 159 D N 1.148 121.527 120.400 -0.034 0.000 2.378 159 D HA -0.034 4.612 4.640 0.009 0.000 0.222 159 D C 0.664 176.934 176.300 -0.049 0.000 0.980 159 D CA 0.429 54.404 54.000 -0.043 0.000 0.907 159 D CB -0.014 40.754 40.800 -0.052 0.000 0.899 159 D HN 0.437 nan 8.370 nan 0.000 0.527 160 T N 0.196 114.715 114.554 -0.058 0.000 2.893 160 T HA 0.377 4.733 4.350 0.009 0.000 0.293 160 T C -2.330 172.317 174.700 -0.088 0.000 1.027 160 T CA -1.661 60.391 62.100 -0.079 0.000 0.988 160 T CB 2.447 71.250 68.868 -0.108 0.000 1.043 160 T HN -0.276 nan 8.240 nan 0.000 0.461 161 P HA 0.203 nan 4.420 nan 0.000 0.251 161 P C 0.921 178.146 177.300 -0.126 0.000 1.223 161 P CA -0.082 62.972 63.100 -0.077 0.000 0.796 161 P CB -0.370 31.304 31.700 -0.044 0.000 1.068 162 I N -0.351 120.058 120.570 -0.268 0.000 2.892 162 I HA 0.080 4.256 4.170 0.009 0.000 0.287 162 I C 0.516 176.442 176.117 -0.319 0.000 1.205 162 I CA 0.099 61.075 61.300 -0.540 0.000 1.409 162 I CB 0.309 37.519 38.000 -1.316 0.000 1.367 162 I HN -0.254 nan 8.210 nan 0.000 0.597 163 D N 3.509 123.846 120.400 -0.105 0.000 2.463 163 D HA 0.052 4.697 4.640 0.009 0.000 0.224 163 D C 0.058 176.647 176.300 0.481 0.000 1.174 163 D CA -0.423 53.686 54.000 0.182 0.000 0.829 163 D CB -0.499 40.434 40.800 0.221 0.000 0.993 163 D HN 0.925 nan 8.370 nan 0.000 0.497 164 W N 0.429 121.917 121.300 0.313 0.000 2.190 164 W HA 0.335 5.004 4.660 0.015 0.000 0.337 164 W C 0.429 177.100 176.519 0.253 0.000 0.911 164 W CA -0.550 57.007 57.345 0.353 0.000 1.925 164 W CB -0.084 29.545 29.460 0.281 0.000 1.134 164 W HN -0.241 nan 8.180 nan 0.000 0.536 165 D N -0.092 120.319 120.400 0.018 0.000 2.234 165 D HA -0.139 4.506 4.640 0.009 0.000 0.205 165 D C 0.023 176.501 176.300 0.297 0.000 0.962 165 D CA 0.837 54.877 54.000 0.067 0.000 0.855 165 D CB -0.451 40.330 40.800 -0.033 0.000 0.951 165 D HN 0.222 nan 8.370 nan 0.000 0.500 166 D N 1.410 122.033 120.400 0.372 0.000 2.741 166 D HA 0.251 4.896 4.640 0.009 0.000 0.233 166 D C 0.486 177.053 176.300 0.443 0.000 1.160 166 D CA -0.134 54.167 54.000 0.502 0.000 1.003 166 D CB 0.393 41.407 40.800 0.357 0.000 1.064 166 D HN 0.502 nan 8.370 nan 0.000 0.503 167 I N -3.317 117.547 120.570 0.490 0.000 3.145 167 I HA 0.451 4.626 4.170 0.009 0.000 0.313 167 I C -1.019 175.345 176.117 0.412 0.000 1.122 167 I CA -0.946 60.592 61.300 0.397 0.000 0.987 167 I CB 2.340 40.539 38.000 0.332 0.000 1.236 167 I HN -0.267 nan 8.210 nan 0.000 0.453 168 D N 1.111 121.712 120.400 0.336 0.000 2.872 168 D HA -0.082 4.563 4.640 0.009 0.000 0.248 168 D C -2.467 174.043 176.300 0.350 0.000 1.104 168 D CA 0.429 54.603 54.000 0.290 0.000 0.784 168 D CB -1.080 39.846 40.800 0.210 0.000 1.036 168 D HN 0.577 nan 8.370 nan 0.000 0.426 169 P HA 0.285 nan 4.420 nan 0.000 0.278 169 P C -0.411 177.040 177.300 0.253 0.000 1.238 169 P CA -0.230 63.054 63.100 0.308 0.000 0.794 169 P CB 1.703 33.536 31.700 0.221 0.000 0.955 170 S N 1.454 117.288 115.700 0.224 0.000 2.538 170 S HA 0.515 4.991 4.470 0.009 0.000 0.288 170 S C -1.222 173.420 174.600 0.071 0.000 1.108 170 S CA -0.700 57.547 58.200 0.078 0.000 0.971 170 S CB 1.091 64.303 63.200 0.020 0.000 1.041 170 S HN 0.323 nan 8.310 nan 0.000 0.483 171 V N 5.605 125.490 119.914 -0.048 0.000 2.769 171 V HA 0.932 5.058 4.120 0.009 0.000 0.312 171 V C -1.634 174.552 176.094 0.153 0.000 1.061 171 V CA -0.664 61.637 62.300 0.003 0.000 0.931 171 V CB 1.836 33.509 31.823 -0.251 0.000 1.010 171 V HN 0.886 nan 8.190 nan 0.000 0.433 172 F N 5.612 125.631 119.950 0.116 0.000 2.615 172 F HA 0.677 5.209 4.527 0.008 0.000 0.312 172 F C -1.179 174.774 175.800 0.255 0.000 1.119 172 F CA -0.700 57.394 58.000 0.157 0.000 0.979 172 F CB 1.683 40.787 39.000 0.174 0.000 1.266 172 F HN 0.442 nan 8.300 nan 0.000 0.444 173 I N 4.984 125.288 120.570 -0.442 0.000 2.355 173 I HA 0.257 4.432 4.170 0.009 0.000 0.288 173 I C -0.440 175.369 176.117 -0.514 0.000 0.999 173 I CA -0.653 60.494 61.300 -0.256 0.000 1.163 173 I CB 1.218 39.131 38.000 -0.144 0.000 1.316 173 I HN 0.511 nan 8.210 nan 0.000 0.454 174 D N 3.787 124.189 120.400 0.003 0.000 2.377 174 D HA 0.036 4.682 4.640 0.009 0.000 0.245 174 D C 0.846 177.228 176.300 0.137 0.000 1.196 174 D CA -0.103 54.041 54.000 0.239 0.000 0.962 174 D CB 1.030 42.169 40.800 0.565 0.000 1.127 174 D HN 0.417 nan 8.370 nan 0.000 0.471 175 D N -0.398 120.124 120.400 0.204 0.000 2.218 175 D HA -0.150 4.495 4.640 0.009 0.000 0.204 175 D C 0.988 177.353 176.300 0.107 0.000 0.976 175 D CA 0.908 54.988 54.000 0.133 0.000 0.853 175 D CB -0.169 40.719 40.800 0.147 0.000 0.939 175 D HN 0.518 nan 8.370 nan 0.000 0.481 176 D N -0.969 119.511 120.400 0.132 0.000 2.349 176 D HA 0.084 4.729 4.640 0.009 0.000 0.224 176 D C 1.563 177.906 176.300 0.072 0.000 1.029 176 D CA 0.773 54.832 54.000 0.098 0.000 0.879 176 D CB -0.247 40.619 40.800 0.110 0.000 0.906 176 D HN 0.219 nan 8.370 nan 0.000 0.528 177 G N -0.085 108.754 108.800 0.066 0.000 2.176 177 G HA2 -0.335 3.630 3.960 0.009 0.000 0.253 177 G HA3 -0.335 3.630 3.960 0.009 0.000 0.253 177 G C 0.181 175.089 174.900 0.014 0.000 0.979 177 G CA 0.261 45.379 45.100 0.030 0.000 0.641 177 G HN 0.616 nan 8.290 nan 0.000 0.530 178 Q N 1.187 121.014 119.800 0.044 0.000 2.293 178 Q HA 0.705 5.051 4.340 0.009 0.000 0.263 178 Q C 0.428 176.382 176.000 -0.076 0.000 1.002 178 Q CA 0.705 56.473 55.803 -0.058 0.000 0.910 178 Q CB 0.837 29.538 28.738 -0.061 0.000 1.185 178 Q HN 1.066 nan 8.270 nan 0.000 0.401 179 A N 4.402 127.117 122.820 -0.174 0.000 2.302 179 A HA 0.662 4.987 4.320 0.009 0.000 0.285 179 A C -1.320 176.105 177.584 -0.265 0.000 1.105 179 A CA -0.265 51.726 52.037 -0.077 0.000 0.816 179 A CB 0.490 19.455 19.000 -0.058 0.000 1.067 179 A HN 0.775 nan 8.150 nan 0.000 0.489 180 Y N -0.369 120.057 120.300 0.210 0.000 2.524 180 Y HA 0.527 5.082 4.550 0.008 0.000 0.347 180 Y C -0.528 175.503 175.900 0.218 0.000 1.005 180 Y CA -0.694 57.556 58.100 0.250 0.000 1.025 180 Y CB 2.167 40.897 38.460 0.450 0.000 1.275 180 Y HN 0.623 nan 8.280 nan 0.000 0.460 181 L N 3.457 124.847 121.223 0.278 0.000 2.305 181 L HA 0.640 4.985 4.340 0.009 0.000 0.284 181 L C -1.771 175.324 176.870 0.375 0.000 1.013 181 L CA -0.379 54.598 54.840 0.228 0.000 0.819 181 L CB 0.226 42.311 42.059 0.043 0.000 1.227 181 L HN 0.482 nan 8.230 nan 0.000 0.417 182 F N 4.352 124.505 119.950 0.338 0.000 2.492 182 F HA 0.703 5.235 4.527 0.008 0.000 0.327 182 F C -0.448 175.639 175.800 0.478 0.000 1.079 182 F CA -0.123 58.078 58.000 0.334 0.000 0.967 182 F CB 1.445 40.514 39.000 0.116 0.000 1.169 182 F HN 0.688 nan 8.300 nan 0.000 0.472 183 W N 1.014 122.446 121.300 0.221 0.000 2.937 183 W HA 0.776 5.441 4.660 0.008 0.000 0.360 183 W C -0.904 175.734 176.519 0.199 0.000 1.215 183 W CA -1.356 56.111 57.345 0.203 0.000 1.183 183 W CB 1.066 30.623 29.460 0.161 0.000 1.458 183 W HN 0.909 nan 8.180 nan 0.000 0.574 184 G N 1.708 110.721 108.800 0.354 0.000 2.316 184 G HA2 0.236 4.202 3.960 0.009 0.000 0.468 184 G HA3 0.236 4.202 3.960 0.009 0.000 0.468 184 G C -2.426 172.731 174.900 0.428 0.000 1.523 184 G CA -0.924 44.316 45.100 0.234 0.000 0.972 184 G HN 1.015 nan 8.290 nan 0.000 0.667 185 N N 0.265 119.175 118.700 0.351 0.000 2.342 185 N HA 0.556 5.301 4.740 0.009 0.000 0.293 185 N C 1.377 177.056 175.510 0.280 0.000 1.026 185 N CA 1.303 54.548 53.050 0.325 0.000 0.857 185 N CB 1.735 40.434 38.487 0.354 0.000 1.256 185 N HN 1.954 nan 8.380 nan 0.000 0.484 186 T N 0.439 115.189 114.554 0.328 0.000 11.905 186 T HA -0.256 4.099 4.350 0.009 0.000 0.415 186 T C -0.033 174.833 174.700 0.276 0.000 1.473 186 T CA 0.877 63.147 62.100 0.282 0.000 2.431 186 T CB -1.009 67.929 68.868 0.116 0.000 2.843 186 T HN 0.634 nan 8.240 nan 0.000 0.889 187 R N 2.955 123.537 120.500 0.137 0.000 2.320 187 R HA 0.537 4.883 4.340 0.009 0.000 0.319 187 R C -2.925 173.192 176.300 -0.305 0.000 0.969 187 R CA -2.205 53.837 56.100 -0.095 0.000 0.857 187 R CB 1.582 31.813 30.300 -0.116 0.000 1.160 187 R HN 0.497 nan 8.270 nan 0.000 0.491 188 P HA 0.385 nan 4.420 nan 0.000 0.285 188 P C -0.703 176.250 177.300 -0.579 0.000 1.259 188 P CA -0.539 62.033 63.100 -0.880 0.000 0.794 188 P CB 1.321 32.142 31.700 -1.466 0.000 0.940 189 R N 2.017 122.150 120.500 -0.611 0.000 2.799 189 R HA 0.700 5.045 4.340 0.009 0.000 0.270 189 R C -0.901 175.075 176.300 -0.540 0.000 1.010 189 R CA -0.731 54.977 56.100 -0.654 0.000 0.916 189 R CB 1.860 31.497 30.300 -1.104 0.000 1.228 189 R HN 0.615 nan 8.270 nan 0.000 0.469 190 Y N -1.636 118.299 120.300 -0.609 0.000 2.638 190 Y HA 0.897 5.452 4.550 0.008 0.000 0.335 190 Y C -1.899 173.887 175.900 -0.189 0.000 1.155 190 Y CA -1.225 56.554 58.100 -0.533 0.000 1.046 190 Y CB 1.737 39.429 38.460 -1.279 0.000 1.303 190 Y HN 0.772 nan 8.280 nan 0.000 0.460 191 A N 2.183 124.875 122.820 -0.212 0.000 2.594 191 A HA 0.579 4.904 4.320 0.009 0.000 0.295 191 A C -1.613 175.954 177.584 -0.028 0.000 1.071 191 A CA -1.360 50.543 52.037 -0.223 0.000 0.685 191 A CB 1.595 20.599 19.000 0.007 0.000 1.285 191 A HN 0.735 nan 8.150 nan 0.000 0.405 192 K N 0.584 120.927 120.400 -0.094 0.000 2.414 192 K HA 0.391 4.716 4.320 0.009 0.000 0.272 192 K C -0.875 175.639 176.600 -0.144 0.000 0.993 192 K CA 0.311 56.476 56.287 -0.203 0.000 0.964 192 K CB 0.440 32.793 32.500 -0.245 0.000 0.925 192 K HN 0.524 nan 8.250 nan 0.000 0.487 193 L N 2.941 124.058 121.223 -0.177 0.000 2.325 193 L HA 0.306 4.651 4.340 0.009 0.000 0.278 193 L C 0.299 177.091 176.870 -0.131 0.000 1.023 193 L CA -0.775 53.995 54.840 -0.115 0.000 0.811 193 L CB 1.564 43.573 42.059 -0.083 0.000 1.249 193 L HN 0.498 nan 8.230 nan 0.000 0.431 194 K N 1.415 121.757 120.400 -0.097 0.000 2.187 194 K HA 0.018 4.343 4.320 0.009 0.000 0.247 194 K C 0.782 177.324 176.600 -0.097 0.000 1.019 194 K CA -0.227 56.006 56.287 -0.089 0.000 0.893 194 K CB 0.778 33.239 32.500 -0.065 0.000 1.025 194 K HN 0.427 nan 8.250 nan 0.000 0.500 195 K N 1.418 121.769 120.400 -0.081 0.000 2.211 195 K HA -0.196 4.129 4.320 0.009 0.000 0.204 195 K C 1.246 177.784 176.600 -0.104 0.000 1.047 195 K CA 1.982 58.220 56.287 -0.080 0.000 0.935 195 K CB -0.055 32.415 32.500 -0.050 0.000 0.728 195 K HN 0.547 nan 8.250 nan 0.000 0.452 196 N N 0.278 118.922 118.700 -0.093 0.000 2.515 196 N HA -0.123 4.623 4.740 0.009 0.000 0.185 196 N C 0.306 175.675 175.510 -0.235 0.000 1.109 196 N CA 0.819 53.809 53.050 -0.099 0.000 0.903 196 N CB 0.003 38.471 38.487 -0.033 0.000 0.969 196 N HN 0.110 nan 8.380 nan 0.000 0.450 197 M N -1.832 117.615 119.600 -0.255 0.000 2.907 197 M HA -0.160 4.326 4.480 0.009 0.000 0.186 197 M C 0.361 176.603 176.300 -0.097 0.000 0.631 197 M CA 1.179 56.291 55.300 -0.313 0.000 0.700 197 M CB -2.363 29.664 32.600 -0.955 0.000 2.523 197 M HN 0.421 nan 8.290 nan 0.000 0.323 198 V N -3.510 116.376 119.914 -0.047 0.000 3.276 198 V HA 0.558 4.684 4.120 0.009 0.000 0.319 198 V C 0.230 176.333 176.094 0.015 0.000 1.476 198 V CA 0.417 62.736 62.300 0.032 0.000 1.097 198 V CB 1.104 32.962 31.823 0.058 0.000 0.988 198 V HN 0.397 nan 8.190 nan 0.000 0.473 199 E N 0.881 121.074 120.200 -0.011 0.000 2.308 199 E HA 0.564 4.920 4.350 0.009 0.000 0.275 199 E C -1.110 175.465 176.600 -0.042 0.000 0.890 199 E CA -0.828 55.555 56.400 -0.029 0.000 0.754 199 E CB 2.460 32.142 29.700 -0.031 0.000 1.207 199 E HN 0.418 nan 8.360 nan 0.000 0.426 200 L N 2.461 123.654 121.223 -0.050 0.000 2.452 200 L HA 0.234 4.579 4.340 0.009 0.000 0.267 200 L C 0.036 176.870 176.870 -0.060 0.000 1.188 200 L CA 0.002 54.808 54.840 -0.056 0.000 0.821 200 L CB 0.416 42.444 42.059 -0.052 0.000 1.102 200 L HN 0.557 nan 8.230 nan 0.000 0.470 201 D N 1.528 121.884 120.400 -0.073 0.000 2.453 201 D HA 0.529 5.175 4.640 0.009 0.000 0.238 201 D C 0.205 176.460 176.300 -0.075 0.000 1.088 201 D CA 0.674 54.630 54.000 -0.074 0.000 0.854 201 D CB 1.146 41.893 40.800 -0.088 0.000 1.076 201 D HN 0.742 nan 8.370 nan 0.000 0.533 202 G N 4.028 112.791 108.800 -0.061 0.000 2.642 202 G HA2 -0.162 3.804 3.960 0.009 0.000 0.231 202 G HA3 -0.162 3.804 3.960 0.009 0.000 0.231 202 G C -2.294 172.564 174.900 -0.070 0.000 1.338 202 G CA -0.471 44.592 45.100 -0.062 0.000 0.883 202 G HN 0.590 nan 8.290 nan 0.000 0.570 203 P HA 0.550 nan 4.420 nan 0.000 0.277 203 P C 0.010 177.236 177.300 -0.124 0.000 1.240 203 P CA -0.505 62.543 63.100 -0.086 0.000 0.798 203 P CB 0.693 32.341 31.700 -0.087 0.000 0.979 204 I N 2.455 122.978 120.570 -0.079 0.000 2.452 204 I HA 0.172 4.347 4.170 0.009 0.000 0.287 204 I C 1.115 177.118 176.117 -0.190 0.000 1.079 204 I CA -0.094 61.152 61.300 -0.091 0.000 1.387 204 I CB 0.137 38.168 38.000 0.052 0.000 1.404 204 I HN 0.150 nan 8.210 nan 0.000 0.522 205 R N 4.977 125.281 120.500 -0.328 0.000 2.460 205 R HA 0.675 5.020 4.340 0.009 0.000 0.303 205 R C -0.339 175.838 176.300 -0.205 0.000 0.968 205 R CA -0.746 55.197 56.100 -0.262 0.000 0.889 205 R CB 1.829 31.932 30.300 -0.328 0.000 1.123 205 R HN 0.711 nan 8.270 nan 0.000 0.455 206 A N 3.818 126.554 122.820 -0.141 0.000 2.388 206 A HA 0.360 4.685 4.320 0.009 0.000 0.257 206 A C 0.041 177.580 177.584 -0.075 0.000 1.095 206 A CA -0.370 51.578 52.037 -0.149 0.000 0.791 206 A CB 0.230 19.151 19.000 -0.131 0.000 1.029 206 A HN 0.675 nan 8.150 nan 0.000 0.489 207 I N 1.916 122.407 120.570 -0.131 0.000 2.359 207 I HA 0.250 4.425 4.170 0.009 0.000 0.294 207 I C 0.237 176.285 176.117 -0.116 0.000 0.987 207 I CA -0.036 61.217 61.300 -0.078 0.000 1.225 207 I CB 1.408 39.306 38.000 -0.170 0.000 1.366 207 I HN 0.740 nan 8.210 nan 0.000 0.466 208 E N 3.434 123.622 120.200 -0.020 0.000 2.222 208 E HA 0.582 4.937 4.350 0.009 0.000 0.267 208 E C 0.587 177.193 176.600 0.011 0.000 0.963 208 E CA -0.425 55.959 56.400 -0.028 0.000 0.837 208 E CB 1.591 31.289 29.700 -0.004 0.000 1.183 208 E HN 0.851 nan 8.360 nan 0.000 0.403 209 G N 1.036 109.832 108.800 -0.007 0.000 2.176 209 G HA2 -0.237 3.728 3.960 0.009 0.000 0.232 209 G HA3 -0.237 3.728 3.960 0.009 0.000 0.232 209 G C -0.027 174.889 174.900 0.027 0.000 0.986 209 G CA -0.316 44.807 45.100 0.039 0.000 0.643 209 G HN 0.325 nan 8.290 nan 0.000 0.522 210 L N 2.519 123.693 121.223 -0.082 0.000 2.321 210 L HA 0.375 4.721 4.340 0.009 0.000 0.272 210 L C -1.850 174.971 176.870 -0.083 0.000 1.050 210 L CA -2.006 52.749 54.840 -0.142 0.000 0.893 210 L CB 0.961 42.700 42.059 -0.534 0.000 1.272 210 L HN -0.036 nan 8.230 nan 0.000 0.435 211 P HA 0.083 nan 4.420 nan 0.000 0.271 211 P C -0.075 177.248 177.300 0.040 0.000 1.216 211 P CA 0.067 63.101 63.100 -0.109 0.000 0.776 211 P CB 1.091 32.605 31.700 -0.311 0.000 0.881 212 E N -0.922 119.327 120.200 0.081 0.000 2.791 212 E HA -0.250 4.106 4.350 0.009 0.000 0.271 212 E C -0.295 176.472 176.600 0.277 0.000 1.044 212 E CA 0.439 56.929 56.400 0.151 0.000 0.814 212 E CB -2.587 27.177 29.700 0.106 0.000 1.400 212 E HN 0.484 nan 8.360 nan 0.000 0.423 213 F N 0.062 120.077 119.950 0.109 0.000 2.602 213 F HA 0.047 4.579 4.527 0.010 0.000 0.385 213 F C 1.393 177.283 175.800 0.149 0.000 1.063 213 F CA 1.467 59.505 58.000 0.063 0.000 1.233 213 F CB 0.636 39.484 39.000 -0.254 0.000 1.067 213 F HN -0.033 nan 8.300 nan 0.000 0.564 214 T N 4.602 118.816 114.554 -0.566 0.000 3.156 214 T HA 0.150 4.506 4.350 0.009 0.000 0.236 214 T C -0.151 174.131 174.700 -0.695 0.000 0.978 214 T CA 0.585 62.462 62.100 -0.371 0.000 1.240 214 T CB 0.080 68.948 68.868 0.000 0.000 0.951 214 T HN 0.801 nan 8.240 nan 0.000 0.420 215 E N -0.585 119.140 120.200 -0.791 0.000 2.094 215 E HA 0.524 4.879 4.350 0.009 0.000 0.237 215 E C -1.104 175.423 176.600 -0.122 0.000 1.460 215 E CA -0.597 55.593 56.400 -0.349 0.000 0.965 215 E CB 0.408 30.106 29.700 -0.005 0.000 1.641 215 E HN 0.272 nan 8.360 nan 0.000 0.532 216 A N 0.276 123.108 122.820 0.019 0.000 2.667 216 A HA -0.160 4.165 4.320 0.009 0.000 0.298 216 A C 0.033 177.755 177.584 0.229 0.000 1.483 216 A CA 0.874 52.926 52.037 0.026 0.000 0.738 216 A CB -2.470 16.452 19.000 -0.130 0.000 1.067 216 A HN 0.444 nan 8.150 nan 0.000 0.451 217 I N 0.349 121.118 120.570 0.331 0.000 2.710 217 I HA 0.130 4.305 4.170 0.009 0.000 0.286 217 I C 0.771 177.084 176.117 0.328 0.000 1.181 217 I CA 0.589 62.093 61.300 0.340 0.000 1.430 217 I CB 0.579 38.746 38.000 0.279 0.000 1.367 217 I HN 0.640 nan 8.210 nan 0.000 0.577 218 W N 7.518 128.876 121.300 0.097 0.000 2.839 218 W HA 0.584 5.249 4.660 0.008 0.000 0.334 218 W C -1.637 174.892 176.519 0.017 0.000 1.064 218 W CA -0.849 56.544 57.345 0.080 0.000 1.236 218 W CB 1.812 31.339 29.460 0.111 0.000 1.405 218 W HN 0.222 nan 8.180 nan 0.000 0.478 219 V N 4.349 124.001 119.914 -0.437 0.000 2.495 219 V HA 0.620 4.746 4.120 0.009 0.000 0.298 219 V C -0.350 175.657 176.094 -0.144 0.000 1.031 219 V CA -0.387 61.678 62.300 -0.392 0.000 0.871 219 V CB 1.490 32.791 31.823 -0.869 0.000 0.988 219 V HN 0.678 nan 8.190 nan 0.000 0.432 220 H N 2.158 121.268 119.070 0.066 0.000 3.008 220 H HA 0.673 5.235 4.556 0.009 0.000 0.354 220 H C -1.852 173.694 175.328 0.364 0.000 1.252 220 H CA -1.041 55.196 56.048 0.315 0.000 1.117 220 H CB 2.589 32.648 29.762 0.495 0.000 1.857 220 H HN 0.745 nan 8.280 nan 0.000 0.547 221 K N 1.347 122.014 120.400 0.444 0.000 2.324 221 K HA 0.375 4.700 4.320 0.009 0.000 0.253 221 K C -2.115 174.719 176.600 0.389 0.000 0.932 221 K CA -0.842 55.576 56.287 0.218 0.000 0.799 221 K CB 1.911 34.477 32.500 0.109 0.000 1.154 221 K HN 0.545 nan 8.250 nan 0.000 0.425 222 Y N 4.406 124.805 120.300 0.165 0.000 2.354 222 Y HA 0.162 4.718 4.550 0.009 0.000 0.330 222 Y C -0.035 175.844 175.900 -0.034 0.000 1.011 222 Y CA -0.076 58.052 58.100 0.046 0.000 1.099 222 Y CB 1.000 39.329 38.460 -0.219 0.000 1.179 222 Y HN 1.012 nan 8.280 nan 0.000 0.442 223 Q N 1.843 121.286 119.800 -0.594 0.000 1.675 223 Q HA -0.317 4.028 4.340 0.009 0.000 0.365 223 Q C -0.459 175.384 176.000 -0.261 0.000 0.856 223 Q CA 1.920 57.426 55.803 -0.494 0.000 0.832 223 Q CB -0.877 27.445 28.738 -0.694 0.000 3.604 223 Q HN 0.792 nan 8.270 nan 0.000 0.678 224 D N 0.960 121.234 120.400 -0.210 0.000 2.388 224 D HA 0.211 4.856 4.640 0.009 0.000 0.221 224 D C -0.444 175.752 176.300 -0.173 0.000 1.133 224 D CA 0.224 54.129 54.000 -0.158 0.000 0.831 224 D CB -0.010 40.733 40.800 -0.095 0.000 0.962 224 D HN 0.150 nan 8.370 nan 0.000 0.502 225 N N 0.313 118.888 118.700 -0.207 0.000 2.319 225 N HA 0.234 4.980 4.740 0.009 0.000 0.305 225 N C -0.862 174.408 175.510 -0.400 0.000 1.103 225 N CA -0.405 52.490 53.050 -0.258 0.000 0.815 225 N CB 1.646 39.969 38.487 -0.274 0.000 1.288 225 N HN -0.064 nan 8.380 nan 0.000 0.493 226 Y N 0.728 120.860 120.300 -0.279 0.000 2.387 226 Y HA 0.397 4.952 4.550 0.009 0.000 0.330 226 Y C -0.465 175.307 175.900 -0.213 0.000 1.133 226 Y CA -0.461 57.540 58.100 -0.164 0.000 1.152 226 Y CB 1.090 39.444 38.460 -0.176 0.000 1.215 226 Y HN 0.379 nan 8.280 nan 0.000 0.466 227 Y N 2.715 123.095 120.300 0.134 0.000 2.391 227 Y HA 0.505 5.061 4.550 0.009 0.000 0.341 227 Y C -0.782 175.128 175.900 0.017 0.000 0.965 227 Y CA -0.895 57.278 58.100 0.121 0.000 1.067 227 Y CB 1.797 40.144 38.460 -0.189 0.000 1.199 227 Y HN 0.427 nan 8.280 nan 0.000 0.450 228 L N 4.602 125.875 121.223 0.083 0.000 2.353 228 L HA 0.571 4.917 4.340 0.009 0.000 0.270 228 L C -0.588 176.420 176.870 0.231 0.000 1.003 228 L CA -0.338 54.377 54.840 -0.209 0.000 0.862 228 L CB 0.592 42.023 42.059 -1.047 0.000 1.221 228 L HN 0.747 nan 8.230 nan 0.000 0.430 229 S N 3.333 119.246 115.700 0.354 0.000 2.608 229 S HA 0.771 5.247 4.470 0.009 0.000 0.291 229 S C -0.814 174.057 174.600 0.452 0.000 1.146 229 S CA -0.513 57.933 58.200 0.410 0.000 1.043 229 S CB 1.683 65.094 63.200 0.352 0.000 1.037 229 S HN 0.588 nan 8.310 nan 0.000 0.520 230 Y N -1.809 118.638 120.300 0.245 0.000 2.592 230 Y HA 0.752 5.306 4.550 0.008 0.000 0.334 230 Y C -0.579 175.391 175.900 0.116 0.000 1.136 230 Y CA -1.594 56.623 58.100 0.194 0.000 1.042 230 Y CB 0.563 39.203 38.460 0.299 0.000 1.325 230 Y HN 0.896 nan 8.280 nan 0.000 0.457 231 A N 4.506 127.418 122.820 0.154 0.000 2.488 231 A HA 0.491 4.816 4.320 0.009 0.000 0.249 231 A C -0.335 177.298 177.584 0.083 0.000 1.083 231 A CA -0.115 51.969 52.037 0.079 0.000 0.768 231 A CB 0.046 19.128 19.000 0.137 0.000 1.017 231 A HN 0.897 nan 8.150 nan 0.000 0.496 232 M N 3.656 123.281 119.600 0.042 0.000 2.263 232 M HA 0.558 5.044 4.480 0.009 0.000 0.295 232 M C 0.347 176.702 176.300 0.091 0.000 1.028 232 M CA 0.922 56.282 55.300 0.101 0.000 0.921 232 M CB 1.537 34.125 32.600 -0.019 0.000 1.601 232 M HN 1.899 nan 8.290 nan 0.000 0.440 233 G N 2.971 111.852 108.800 0.135 0.000 2.697 233 G HA2 -0.252 3.714 3.960 0.009 0.000 0.240 233 G HA3 -0.252 3.714 3.960 0.009 0.000 0.240 233 G C -1.385 173.648 174.900 0.222 0.000 1.346 233 G CA -0.071 45.117 45.100 0.147 0.000 0.887 233 G HN 1.022 nan 8.290 nan 0.000 0.569 234 F N 0.474 120.454 119.950 0.050 0.000 2.639 234 F HA 0.537 5.068 4.527 0.007 0.000 0.326 234 F C -2.043 173.779 175.800 0.037 0.000 1.150 234 F CA -1.123 56.905 58.000 0.048 0.000 1.057 234 F CB 1.418 40.458 39.000 0.067 0.000 1.300 234 F HN 0.603 nan 8.300 nan 0.000 0.486 235 P HA 0.120 nan 4.420 nan 0.000 0.266 235 P C -1.184 175.868 177.300 -0.414 0.000 1.193 235 P CA 0.035 62.706 63.100 -0.715 0.000 0.770 235 P CB 0.526 31.996 31.700 -0.383 0.000 0.836 236 E N 1.948 121.872 120.200 -0.460 0.000 2.289 236 E HA 0.167 4.522 4.350 0.009 0.000 0.278 236 E C -0.025 176.509 176.600 -0.111 0.000 1.032 236 E CA -0.333 55.960 56.400 -0.178 0.000 0.854 236 E CB 0.927 30.569 29.700 -0.097 0.000 1.046 236 E HN 0.336 nan 8.360 nan 0.000 0.409 237 K N 1.882 122.246 120.400 -0.059 0.000 2.416 237 K HA 0.486 4.811 4.320 0.009 0.000 0.244 237 K C -0.260 176.315 176.600 -0.042 0.000 1.044 237 K CA -0.881 55.375 56.287 -0.051 0.000 0.972 237 K CB 0.906 33.383 32.500 -0.037 0.000 1.286 237 K HN 0.320 nan 8.250 nan 0.000 0.500 238 I N 1.531 122.072 120.570 -0.049 0.000 2.362 238 I HA 0.278 4.453 4.170 0.009 0.000 0.289 238 I C 0.484 176.534 176.117 -0.112 0.000 0.994 238 I CA -0.260 61.004 61.300 -0.060 0.000 1.158 238 I CB 0.776 38.802 38.000 0.044 0.000 1.315 238 I HN 0.699 nan 8.210 nan 0.000 0.451 239 G N 5.768 114.373 108.800 -0.324 0.000 2.521 239 G HA2 0.666 4.631 3.960 0.009 0.000 0.323 239 G HA3 0.666 4.631 3.960 0.009 0.000 0.323 239 G C -1.398 173.411 174.900 -0.153 0.000 1.211 239 G CA -0.351 44.603 45.100 -0.244 0.000 0.979 239 G HN 0.638 nan 8.290 nan 0.000 0.490 240 Y N -2.726 117.510 120.300 -0.106 0.000 2.609 240 Y HA 0.770 5.325 4.550 0.009 0.000 0.336 240 Y C -0.531 175.491 175.900 0.203 0.000 1.129 240 Y CA -1.370 56.795 58.100 0.108 0.000 1.040 240 Y CB 1.211 39.746 38.460 0.125 0.000 1.310 240 Y HN 0.893 nan 8.280 nan 0.000 0.460 241 A N 3.585 126.526 122.820 0.202 0.000 2.469 241 A HA 0.859 5.184 4.320 0.009 0.000 0.299 241 A C -1.311 176.425 177.584 0.254 0.000 1.098 241 A CA -1.103 51.013 52.037 0.131 0.000 0.737 241 A CB 1.757 20.945 19.000 0.313 0.000 1.312 241 A HN 0.820 nan 8.150 nan 0.000 0.414 242 M N 0.746 120.445 119.600 0.166 0.000 2.528 242 M HA 0.632 5.117 4.480 0.009 0.000 0.321 242 M C 0.259 176.597 176.300 0.063 0.000 1.153 242 M CA -0.331 55.019 55.300 0.083 0.000 0.951 242 M CB 2.587 35.120 32.600 -0.113 0.000 1.705 242 M HN 0.900 nan 8.290 nan 0.000 0.451 243 G N 0.637 109.350 108.800 -0.145 0.000 2.672 243 G HA2 0.502 4.467 3.960 0.009 0.000 0.292 243 G HA3 0.502 4.467 3.960 0.009 0.000 0.292 243 G C -0.292 174.445 174.900 -0.271 0.000 1.375 243 G CA -0.528 44.280 45.100 -0.487 0.000 0.890 243 G HN 0.586 nan 8.290 nan 0.000 0.476 244 K N -0.394 119.845 120.400 -0.268 0.000 2.367 244 K HA 0.216 4.541 4.320 0.009 0.000 0.194 244 K C 0.738 177.291 176.600 -0.078 0.000 1.027 244 K CA 0.234 56.466 56.287 -0.091 0.000 1.075 244 K CB 0.939 33.377 32.500 -0.104 0.000 0.845 244 K HN 0.377 nan 8.250 nan 0.000 0.529 245 S N -0.028 115.401 115.700 -0.452 0.000 2.546 245 S HA 0.294 4.769 4.470 0.009 0.000 0.274 245 S C 0.439 174.297 174.600 -1.237 0.000 1.121 245 S CA -0.678 57.074 58.200 -0.747 0.000 0.887 245 S CB 1.216 64.140 63.200 -0.459 0.000 1.094 245 S HN -0.004 nan 8.310 nan 0.000 0.474 246 I N 3.555 123.278 120.570 -1.412 0.000 2.700 246 I HA 0.073 4.248 4.170 0.009 0.000 0.261 246 I C 1.592 177.324 176.117 -0.641 0.000 1.219 246 I CA 1.665 62.371 61.300 -0.991 0.000 1.463 246 I CB -0.200 37.322 38.000 -0.796 0.000 1.092 246 I HN 0.693 nan 8.210 nan 0.000 0.452 247 K N 0.648 120.683 120.400 -0.609 0.000 2.417 247 K HA 0.360 4.685 4.320 0.009 0.000 0.196 247 K C 1.011 177.331 176.600 -0.468 0.000 1.023 247 K CA 0.465 56.504 56.287 -0.413 0.000 1.122 247 K CB -0.227 32.180 32.500 -0.156 0.000 0.850 247 K HN 0.449 nan 8.250 nan 0.000 0.521 248 G N 2.785 111.035 108.800 -0.916 0.000 2.645 248 G HA2 -0.234 3.732 3.960 0.009 0.000 0.239 248 G HA3 -0.234 3.732 3.960 0.009 0.000 0.239 248 G C -2.517 172.024 174.900 -0.598 0.000 1.331 248 G CA -0.869 43.541 45.100 -1.151 0.000 0.890 248 G HN 0.096 nan 8.290 nan 0.000 0.572 249 P HA 0.315 nan 4.420 nan 0.000 0.269 249 P C -0.742 176.274 177.300 -0.473 0.000 1.215 249 P CA 0.125 63.019 63.100 -0.343 0.000 0.780 249 P CB 0.354 31.958 31.700 -0.161 0.000 0.898 250 W N 0.856 122.108 121.300 -0.081 0.000 2.433 250 W HA 0.426 5.093 4.660 0.011 0.000 0.315 250 W C -0.587 175.916 176.519 -0.026 0.000 1.087 250 W CA -0.589 56.718 57.345 -0.063 0.000 1.205 250 W CB 1.403 30.828 29.460 -0.059 0.000 1.288 250 W HN -0.007 nan 8.180 nan 0.000 0.504 251 V N 4.715 124.748 119.914 0.199 0.000 2.357 251 V HA 0.112 4.237 4.120 0.009 0.000 0.284 251 V C -0.447 175.724 176.094 0.129 0.000 1.018 251 V CA -1.268 61.106 62.300 0.124 0.000 0.841 251 V CB 0.327 32.170 31.823 0.033 0.000 0.991 251 V HN 0.375 nan 8.190 nan 0.000 0.437 252 Y N 5.910 126.233 120.300 0.038 0.000 2.610 252 Y HA 0.148 4.703 4.550 0.009 0.000 0.332 252 Y C 1.163 176.993 175.900 -0.115 0.000 1.201 252 Y CA 0.422 58.520 58.100 -0.004 0.000 1.465 252 Y CB 0.713 39.208 38.460 0.059 0.000 1.283 252 Y HN 0.521 nan 8.280 nan 0.000 0.563 253 K N 4.312 124.132 120.400 -0.965 0.000 2.438 253 K HA 0.372 4.698 4.320 0.009 0.000 0.206 253 K C 0.479 176.524 176.600 -0.925 0.000 1.081 253 K CA 0.589 56.347 56.287 -0.882 0.000 1.053 253 K CB 0.609 32.511 32.500 -0.996 0.000 0.908 253 K HN 1.011 nan 8.250 nan 0.000 0.556 254 G N 1.350 109.244 108.800 -1.509 0.000 2.396 254 G HA2 -0.140 3.825 3.960 0.009 0.000 0.254 254 G HA3 -0.140 3.825 3.960 0.009 0.000 0.254 254 G C -1.082 173.691 174.900 -0.211 0.000 1.248 254 G CA -0.998 43.686 45.100 -0.694 0.000 1.033 254 G HN 0.027 nan 8.290 nan 0.000 0.502 255 I N 1.309 121.879 120.570 -0.000 0.000 2.352 255 I HA 0.256 4.432 4.170 0.009 0.000 0.290 255 I C 1.520 177.647 176.117 0.018 0.000 1.036 255 I CA -0.442 60.879 61.300 0.035 0.000 1.336 255 I CB 1.327 39.336 38.000 0.013 0.000 1.407 255 I HN 0.535 nan 8.210 nan 0.000 0.497 256 L N 6.419 127.637 121.223 -0.008 0.000 2.202 256 L HA 0.257 4.603 4.340 0.009 0.000 0.205 256 L C 0.333 177.003 176.870 -0.333 0.000 1.083 256 L CA 1.468 56.191 54.840 -0.195 0.000 0.790 256 L CB -0.157 41.764 42.059 -0.230 0.000 0.942 256 L HN 0.634 nan 8.230 nan 0.000 0.452 257 N N -0.312 118.243 118.700 -0.242 0.000 2.310 257 N HA 0.202 4.947 4.740 0.009 0.000 0.292 257 N C -1.035 174.376 175.510 -0.164 0.000 1.049 257 N CA -0.525 52.350 53.050 -0.291 0.000 0.849 257 N CB 1.399 39.710 38.487 -0.293 0.000 1.532 257 N HN -0.008 nan 8.380 nan 0.000 0.479 258 E N 0.450 120.554 120.200 -0.161 0.000 2.428 258 E HA 0.058 4.413 4.350 0.009 0.000 0.257 258 E C 0.038 176.581 176.600 -0.095 0.000 1.197 258 E CA -0.191 56.145 56.400 -0.107 0.000 0.974 258 E CB 0.537 30.178 29.700 -0.097 0.000 0.976 258 E HN 0.351 nan 8.360 nan 0.000 0.463 259 V N 1.432 121.299 119.914 -0.077 0.000 2.644 259 V HA -0.019 4.106 4.120 0.009 0.000 0.305 259 V C 0.708 176.765 176.094 -0.061 0.000 1.053 259 V CA 0.379 62.632 62.300 -0.079 0.000 1.186 259 V CB 0.104 31.876 31.823 -0.086 0.000 0.895 259 V HN 0.689 nan 8.190 nan 0.000 0.490 260 A N 4.665 127.462 122.820 -0.039 0.000 2.351 260 A HA 0.590 4.915 4.320 0.009 0.000 0.257 260 A C 1.021 178.614 177.584 0.014 0.000 1.087 260 A CA 0.129 52.178 52.037 0.021 0.000 0.798 260 A CB 0.214 19.281 19.000 0.111 0.000 1.033 260 A HN 1.255 nan 8.150 nan 0.000 0.488 261 G N 0.783 109.609 108.800 0.043 0.000 2.254 261 G HA2 0.280 4.245 3.960 0.009 0.000 0.253 261 G HA3 0.280 4.245 3.960 0.009 0.000 0.253 261 G C 0.522 175.419 174.900 -0.005 0.000 1.246 261 G CA 0.773 45.882 45.100 0.016 0.000 0.946 261 G HN 1.383 nan 8.290 nan 0.000 0.474 262 N N -0.501 118.177 118.700 -0.036 0.000 2.708 262 N HA -0.213 4.533 4.740 0.009 0.000 0.249 262 N C 0.002 175.455 175.510 -0.095 0.000 1.097 262 N CA 1.693 54.703 53.050 -0.066 0.000 0.710 262 N CB -1.080 37.372 38.487 -0.058 0.000 1.032 262 N HN 0.865 nan 8.380 nan 0.000 0.551 263 T N -1.638 112.861 114.554 -0.091 0.000 2.956 263 T HA 0.556 4.911 4.350 0.009 0.000 0.312 263 T C -2.402 172.205 174.700 -0.154 0.000 1.151 263 T CA -1.037 60.990 62.100 -0.121 0.000 1.024 263 T CB 1.790 70.623 68.868 -0.058 0.000 1.140 263 T HN -0.065 nan 8.240 nan 0.000 0.473 264 P HA 0.183 nan 4.420 nan 0.000 0.252 264 P C 0.424 177.465 177.300 -0.433 0.000 1.218 264 P CA 0.162 63.026 63.100 -0.393 0.000 0.807 264 P CB -0.011 31.450 31.700 -0.399 0.000 1.072 265 T N -1.293 113.151 114.554 -0.184 0.000 2.837 265 T HA 0.428 4.784 4.350 0.009 0.000 0.285 265 T C -0.186 174.428 174.700 -0.143 0.000 0.984 265 T CA -0.690 61.308 62.100 -0.170 0.000 1.049 265 T CB 1.077 69.799 68.868 -0.244 0.000 0.947 265 T HN -0.215 nan 8.240 nan 0.000 0.472 266 N N 1.656 120.236 118.700 -0.200 0.000 2.540 266 N HA 0.261 5.007 4.740 0.009 0.000 0.275 266 N C -1.664 173.819 175.510 -0.045 0.000 1.053 266 N CA -0.458 52.510 53.050 -0.137 0.000 0.876 266 N CB 0.873 39.335 38.487 -0.042 0.000 1.284 266 N HN 0.792 nan 8.380 nan 0.000 0.518 267 H N 1.363 120.164 119.070 -0.449 0.000 2.658 267 H HA 0.258 4.819 4.556 0.008 0.000 0.337 267 H C -0.446 174.673 175.328 -0.348 0.000 1.009 267 H CA -0.906 54.940 56.048 -0.336 0.000 1.231 267 H CB 1.914 31.490 29.762 -0.310 0.000 1.508 267 H HN 0.451 nan 8.280 nan 0.000 0.517 268 Q N 2.764 122.469 119.800 -0.158 0.000 2.351 268 Q HA 0.813 5.159 4.340 0.009 0.000 0.273 268 Q C -1.584 174.083 176.000 -0.555 0.000 1.077 268 Q CA -1.292 54.237 55.803 -0.457 0.000 0.843 268 Q CB 2.867 31.303 28.738 -0.503 0.000 1.367 268 Q HN 0.630 nan 8.270 nan 0.000 0.449 269 A N 2.316 124.590 122.820 -0.911 0.000 2.486 269 A HA 0.762 5.088 4.320 0.009 0.000 0.300 269 A C -1.186 175.639 177.584 -1.266 0.000 1.048 269 A CA -0.781 50.287 52.037 -1.614 0.000 0.696 269 A CB 1.314 19.552 19.000 -1.270 0.000 1.278 269 A HN 0.695 nan 8.150 nan 0.000 0.405 270 I N 2.955 122.665 120.570 -1.433 0.000 2.447 270 I HA 0.528 4.703 4.170 0.009 0.000 0.287 270 I C -0.592 175.465 176.117 -0.099 0.000 1.023 270 I CA -0.495 60.488 61.300 -0.529 0.000 1.083 270 I CB 1.659 39.374 38.000 -0.475 0.000 1.245 270 I HN 0.731 nan 8.210 nan 0.000 0.434 271 I N 1.920 122.510 120.570 0.032 0.000 2.934 271 I HA 0.627 4.803 4.170 0.009 0.000 0.306 271 I C -0.912 175.378 176.117 0.288 0.000 1.110 271 I CA -0.726 60.715 61.300 0.235 0.000 1.019 271 I CB 2.317 40.473 38.000 0.261 0.000 1.227 271 I HN 0.509 nan 8.210 nan 0.000 0.434 272 E N 3.087 123.490 120.200 0.338 0.000 2.166 272 E HA 0.496 4.851 4.350 0.009 0.000 0.275 272 E C -2.129 174.694 176.600 0.372 0.000 0.941 272 E CA -0.646 55.930 56.400 0.292 0.000 0.784 272 E CB 1.772 31.657 29.700 0.309 0.000 1.115 272 E HN 0.566 nan 8.360 nan 0.000 0.399 273 F N 4.930 124.983 119.950 0.172 0.000 2.588 273 F HA 0.310 4.843 4.527 0.010 0.000 0.318 273 F C -0.675 175.196 175.800 0.120 0.000 1.155 273 F CA -0.959 57.127 58.000 0.143 0.000 0.967 273 F CB 1.138 40.191 39.000 0.088 0.000 1.236 273 F HN 0.562 nan 8.300 nan 0.000 0.455 274 N N 5.190 123.525 118.700 -0.608 0.000 2.714 274 N HA -0.274 4.472 4.740 0.009 0.000 0.252 274 N C 0.014 175.393 175.510 -0.218 0.000 1.014 274 N CA 1.380 54.127 53.050 -0.505 0.000 0.735 274 N CB -0.982 37.058 38.487 -0.746 0.000 0.924 274 N HN 0.808 nan 8.380 nan 0.000 0.540 275 N N -2.962 115.649 118.700 -0.149 0.000 2.900 275 N HA -0.208 4.538 4.740 0.009 0.000 0.240 275 N C -0.241 175.106 175.510 -0.271 0.000 0.953 275 N CA 1.509 54.480 53.050 -0.132 0.000 0.950 275 N CB -0.659 37.791 38.487 -0.062 0.000 1.102 275 N HN 0.625 nan 8.380 nan 0.000 0.593 276 K N 0.250 120.464 120.400 -0.311 0.000 2.238 276 K HA 0.441 4.766 4.320 0.009 0.000 0.239 276 K C -0.322 175.803 176.600 -0.792 0.000 0.987 276 K CA -0.555 55.421 56.287 -0.518 0.000 0.857 276 K CB 1.349 33.620 32.500 -0.381 0.000 1.154 276 K HN 0.107 nan 8.250 nan 0.000 0.439 277 H N 0.970 119.710 119.070 -0.550 0.000 2.495 277 H HA 0.295 4.856 4.556 0.009 0.000 0.348 277 H C -1.125 173.762 175.328 -0.735 0.000 1.113 277 H CA -0.465 55.310 56.048 -0.455 0.000 1.195 277 H CB 1.048 30.582 29.762 -0.380 0.000 1.521 277 H HN 0.462 nan 8.280 nan 0.000 0.509 278 Y N 1.378 121.657 120.300 -0.035 0.000 2.391 278 Y HA 0.203 4.758 4.550 0.009 0.000 0.341 278 Y C -0.595 175.272 175.900 -0.054 0.000 0.965 278 Y CA -0.936 57.138 58.100 -0.044 0.000 1.067 278 Y CB 1.744 40.203 38.460 -0.000 0.000 1.199 278 Y HN 0.486 nan 8.280 nan 0.000 0.450 279 F N 5.393 125.307 119.950 -0.059 0.000 2.332 279 F HA 0.643 5.176 4.527 0.010 0.000 0.368 279 F C -1.003 174.832 175.800 0.059 0.000 1.110 279 F CA -0.925 57.009 58.000 -0.110 0.000 1.087 279 F CB 0.160 39.041 39.000 -0.199 0.000 1.235 279 F HN 0.326 nan 8.300 nan 0.000 0.470 280 I N 7.978 128.299 120.570 -0.415 0.000 2.377 280 I HA 0.400 4.575 4.170 0.009 0.000 0.293 280 I C -0.825 175.035 176.117 -0.429 0.000 0.987 280 I CA -0.799 60.316 61.300 -0.308 0.000 1.185 280 I CB 1.186 39.007 38.000 -0.298 0.000 1.341 280 I HN 0.676 nan 8.210 nan 0.000 0.455 281 Y N 3.456 123.490 120.300 -0.444 0.000 2.900 281 Y HA 0.598 5.153 4.550 0.009 0.000 0.318 281 Y C -1.062 174.732 175.900 -0.177 0.000 1.457 281 Y CA -1.260 56.595 58.100 -0.408 0.000 1.082 281 Y CB 1.139 39.364 38.460 -0.392 0.000 1.419 281 Y HN 0.578 nan 8.280 nan 0.000 0.459 282 H N -0.663 118.389 119.070 -0.030 0.000 2.821 282 H HA 0.803 5.366 4.556 0.012 0.000 0.373 282 H C -1.390 173.939 175.328 0.002 0.000 1.165 282 H CA -0.532 55.447 56.048 -0.114 0.000 1.154 282 H CB 2.630 32.353 29.762 -0.065 0.000 1.765 282 H HN 1.013 nan 8.280 nan 0.000 0.549 283 T N -1.584 113.058 114.554 0.147 0.000 2.831 283 T HA 0.467 4.823 4.350 0.009 0.000 0.287 283 T C 0.673 175.381 174.700 0.012 0.000 1.070 283 T CA -0.583 61.585 62.100 0.113 0.000 1.010 283 T CB 1.482 70.399 68.868 0.081 0.000 1.264 283 T HN 0.766 nan 8.240 nan 0.000 0.532 284 G N -0.736 108.055 108.800 -0.015 0.000 3.707 284 G HA2 0.498 4.463 3.960 0.009 0.000 0.286 284 G HA3 0.498 4.463 3.960 0.009 0.000 0.286 284 G C 0.895 175.786 174.900 -0.014 0.000 1.112 284 G CA 0.081 45.147 45.100 -0.057 0.000 0.861 284 G HN 1.069 nan 8.290 nan 0.000 0.534 285 A N -0.026 122.802 122.820 0.014 0.000 2.251 285 A HA 0.545 4.870 4.320 0.009 0.000 0.209 285 A C 1.579 179.189 177.584 0.043 0.000 1.187 285 A CA 0.487 52.535 52.037 0.019 0.000 0.823 285 A CB -0.016 18.991 19.000 0.012 0.000 0.846 285 A HN 0.495 nan 8.150 nan 0.000 0.486 286 G N -0.143 108.718 108.800 0.102 0.000 2.651 286 G HA2 0.478 4.444 3.960 0.009 0.000 0.260 286 G HA3 0.478 4.444 3.960 0.009 0.000 0.260 286 G C -0.074 174.943 174.900 0.194 0.000 1.216 286 G CA -0.617 44.578 45.100 0.158 0.000 0.913 286 G HN 0.516 nan 8.290 nan 0.000 0.535 287 R N 0.089 120.671 120.500 0.137 0.000 2.744 287 R HA 0.459 4.804 4.340 0.009 0.000 0.279 287 R C -2.646 173.717 176.300 0.106 0.000 0.977 287 R CA -1.510 54.667 56.100 0.129 0.000 0.906 287 R CB 2.163 32.490 30.300 0.046 0.000 1.197 287 R HN 0.427 nan 8.270 nan 0.000 0.463 288 P HA 0.155 nan 4.420 nan 0.000 0.288 288 P C -0.697 176.731 177.300 0.213 0.000 1.267 288 P CA -0.223 62.975 63.100 0.163 0.000 0.815 288 P CB 0.919 32.684 31.700 0.107 0.000 0.989 289 D N 0.869 121.330 120.400 0.103 0.000 2.699 289 D HA -0.119 4.527 4.640 0.009 0.000 0.239 289 D C 0.502 176.776 176.300 -0.043 0.000 1.136 289 D CA 1.204 55.218 54.000 0.023 0.000 0.668 289 D CB -1.263 39.538 40.800 0.003 0.000 1.060 289 D HN 0.662 nan 8.370 nan 0.000 0.429 290 G N -0.257 108.562 108.800 0.031 0.000 2.559 290 G HA2 0.549 4.514 3.960 0.009 0.000 0.235 290 G HA3 0.549 4.514 3.960 0.009 0.000 0.235 290 G C 0.777 175.580 174.900 -0.162 0.000 1.266 290 G CA 0.368 45.428 45.100 -0.066 0.000 0.847 290 G HN 0.955 nan 8.290 nan 0.000 0.583 291 G N -0.118 108.534 108.800 -0.246 0.000 2.335 291 G HA2 0.334 4.300 3.960 0.009 0.000 0.291 291 G HA3 0.334 4.300 3.960 0.009 0.000 0.291 291 G C 0.656 175.355 174.900 -0.335 0.000 1.261 291 G CA 0.430 45.378 45.100 -0.253 0.000 0.871 291 G HN 0.813 nan 8.290 nan 0.000 0.491 292 Q N -1.113 118.420 119.800 -0.445 0.000 2.226 292 Q HA -0.056 4.289 4.340 0.009 0.000 0.204 292 Q C 1.047 176.666 176.000 -0.636 0.000 0.975 292 Q CA 2.108 57.564 55.803 -0.577 0.000 0.866 292 Q CB -0.205 28.080 28.738 -0.755 0.000 0.915 292 Q HN 0.508 nan 8.270 nan 0.000 0.440 293 Y N 0.134 120.207 120.300 -0.379 0.000 2.531 293 Y HA 0.424 4.988 4.550 0.023 0.000 0.249 293 Y C -0.128 175.560 175.900 -0.353 0.000 1.168 293 Y CA -0.579 57.273 58.100 -0.413 0.000 1.226 293 Y CB 0.818 38.997 38.460 -0.468 0.000 1.177 293 Y HN -0.010 nan 8.280 nan 0.000 0.527 294 R N 0.605 120.883 120.500 -0.370 0.000 2.639 294 R HA 0.388 4.734 4.340 0.009 0.000 0.273 294 R C -0.408 175.559 176.300 -0.554 0.000 1.732 294 R CA -0.297 55.339 56.100 -0.773 0.000 1.586 294 R CB 1.032 30.565 30.300 -1.279 0.000 1.263 294 R HN 0.071 nan 8.270 nan 0.000 0.615 295 R N 0.166 120.537 120.500 -0.215 0.000 2.607 295 R HA 0.585 4.930 4.340 0.009 0.000 0.261 295 R C -0.385 175.986 176.300 0.118 0.000 1.051 295 R CA -0.611 55.414 56.100 -0.124 0.000 1.110 295 R CB 1.682 31.728 30.300 -0.423 0.000 1.158 295 R HN 0.178 nan 8.270 nan 0.000 0.543 296 S N 0.141 115.874 115.700 0.056 0.000 2.619 296 S HA 0.225 4.701 4.470 0.009 0.000 0.280 296 S C -0.726 173.836 174.600 -0.063 0.000 1.150 296 S CA -0.834 57.397 58.200 0.051 0.000 0.978 296 S CB 1.980 65.205 63.200 0.042 0.000 1.041 296 S HN 0.245 nan 8.310 nan 0.000 0.485 297 V N 3.246 123.096 119.914 -0.106 0.000 2.673 297 V HA 0.304 4.429 4.120 0.009 0.000 0.303 297 V C 0.368 176.165 176.094 -0.496 0.000 1.046 297 V CA 0.579 62.715 62.300 -0.274 0.000 1.126 297 V CB 1.043 32.709 31.823 -0.262 0.000 0.934 297 V HN 0.942 nan 8.190 nan 0.000 0.487 298 S N 4.688 119.987 115.700 -0.669 0.000 2.595 298 S HA 0.770 5.245 4.470 0.009 0.000 0.281 298 S C -0.755 173.403 174.600 -0.737 0.000 1.117 298 S CA -0.575 57.163 58.200 -0.770 0.000 0.873 298 S CB 1.920 64.526 63.200 -0.991 0.000 1.108 298 S HN 0.511 nan 8.310 nan 0.000 0.477 299 I N 1.517 121.882 120.570 -0.341 0.000 2.569 299 I HA 0.512 4.687 4.170 0.009 0.000 0.290 299 I C -1.147 175.085 176.117 0.192 0.000 1.088 299 I CA -0.552 60.731 61.300 -0.028 0.000 1.047 299 I CB 2.149 40.137 38.000 -0.020 0.000 1.237 299 I HN 0.448 nan 8.210 nan 0.000 0.421 300 D N 4.087 124.699 120.400 0.353 0.000 2.559 300 D HA 0.359 5.005 4.640 0.009 0.000 0.250 300 D C -0.870 175.504 176.300 0.124 0.000 1.135 300 D CA -0.540 53.605 54.000 0.242 0.000 0.955 300 D CB 2.490 43.431 40.800 0.234 0.000 1.442 300 D HN 0.446 nan 8.370 nan 0.000 0.471 301 E N 0.410 120.570 120.200 -0.067 0.000 2.349 301 E HA 0.409 4.765 4.350 0.009 0.000 0.265 301 E C -0.558 175.661 176.600 -0.635 0.000 1.064 301 E CA -0.479 55.657 56.400 -0.439 0.000 0.886 301 E CB 1.839 31.176 29.700 -0.604 0.000 1.036 301 E HN 0.213 nan 8.360 nan 0.000 0.413 302 L N 2.494 123.227 121.223 -0.818 0.000 2.346 302 L HA 0.523 4.869 4.340 0.009 0.000 0.274 302 L C -1.616 174.652 176.870 -1.002 0.000 1.007 302 L CA -0.583 53.801 54.840 -0.761 0.000 0.818 302 L CB 0.693 42.429 42.059 -0.539 0.000 1.284 302 L HN 0.400 nan 8.230 nan 0.000 0.424 303 F N 3.052 122.739 119.950 -0.438 0.000 2.529 303 F HA 0.466 4.998 4.527 0.009 0.000 0.320 303 F C -0.798 174.736 175.800 -0.443 0.000 1.118 303 F CA -0.493 57.304 58.000 -0.338 0.000 0.915 303 F CB 1.439 40.325 39.000 -0.189 0.000 1.161 303 F HN 0.250 nan 8.300 nan 0.000 0.445 304 Y N 2.002 122.275 120.300 -0.045 0.000 2.310 304 Y HA 0.315 4.871 4.550 0.009 0.000 0.326 304 Y C 0.647 176.577 175.900 0.050 0.000 1.151 304 Y CA -0.650 57.417 58.100 -0.055 0.000 1.195 304 Y CB 0.691 39.081 38.460 -0.116 0.000 1.210 304 Y HN 0.479 nan 8.280 nan 0.000 0.483 305 N N 3.738 122.569 118.700 0.219 0.000 2.467 305 N HA 0.118 4.863 4.740 0.009 0.000 0.262 305 N C -1.739 173.881 175.510 0.185 0.000 1.234 305 N CA -1.403 51.744 53.050 0.162 0.000 0.952 305 N CB 0.646 39.208 38.487 0.125 0.000 1.158 305 N HN 0.349 nan 8.380 nan 0.000 0.463 306 P HA -0.149 nan 4.420 nan 0.000 0.217 306 P C 0.507 177.873 177.300 0.110 0.000 1.148 306 P CA 1.295 64.462 63.100 0.111 0.000 0.828 306 P CB 0.117 31.860 31.700 0.073 0.000 0.783 307 D N -2.061 118.407 120.400 0.113 0.000 2.349 307 D HA 0.052 4.698 4.640 0.009 0.000 0.224 307 D C 1.446 177.835 176.300 0.148 0.000 1.029 307 D CA 0.766 54.828 54.000 0.103 0.000 0.879 307 D CB -0.859 39.989 40.800 0.081 0.000 0.906 307 D HN 0.250 nan 8.370 nan 0.000 0.528 308 G N 0.029 108.964 108.800 0.225 0.000 2.217 308 G HA2 -0.290 3.676 3.960 0.009 0.000 0.246 308 G HA3 -0.290 3.676 3.960 0.009 0.000 0.246 308 G C 0.588 175.800 174.900 0.519 0.000 0.990 308 G CA 0.500 45.810 45.100 0.350 0.000 0.627 308 G HN 0.796 nan 8.290 nan 0.000 0.522 309 T N -0.355 114.426 114.554 0.378 0.000 2.802 309 T HA 0.596 4.951 4.350 0.009 0.000 0.305 309 T C 0.563 175.458 174.700 0.324 0.000 1.053 309 T CA -0.030 62.325 62.100 0.424 0.000 1.058 309 T CB 1.542 70.581 68.868 0.286 0.000 0.988 309 T HN 0.595 nan 8.240 nan 0.000 0.539 310 I N 1.350 122.024 120.570 0.172 0.000 2.377 310 I HA 0.317 4.492 4.170 0.009 0.000 0.293 310 I C 0.652 176.676 176.117 -0.155 0.000 0.987 310 I CA -1.155 60.019 61.300 -0.210 0.000 1.185 310 I CB 1.516 39.138 38.000 -0.631 0.000 1.341 310 I HN 0.583 nan 8.210 nan 0.000 0.455 311 K N 5.249 125.563 120.400 -0.143 0.000 2.436 311 K HA 0.131 4.456 4.320 0.009 0.000 0.275 311 K C 0.220 176.713 176.600 -0.178 0.000 0.999 311 K CA -0.341 55.885 56.287 -0.101 0.000 0.980 311 K CB 0.567 33.038 32.500 -0.048 0.000 0.919 311 K HN 0.493 nan 8.250 nan 0.000 0.484 312 R N 2.912 123.324 120.500 -0.146 0.000 2.585 312 R HA -0.041 4.305 4.340 0.009 0.000 0.275 312 R C 0.236 176.383 176.300 -0.255 0.000 1.018 312 R CA -0.363 55.615 56.100 -0.203 0.000 1.072 312 R CB 0.304 30.519 30.300 -0.141 0.000 0.953 312 R HN 0.429 nan 8.270 nan 0.000 0.419 313 I N 4.622 124.942 120.570 -0.416 0.000 2.815 313 I HA -0.063 4.112 4.170 0.009 0.000 0.291 313 I C 0.188 176.127 176.117 -0.296 0.000 1.209 313 I CA 0.380 61.394 61.300 -0.476 0.000 1.431 313 I CB 0.729 38.163 38.000 -0.942 0.000 1.351 313 I HN 0.354 nan 8.210 nan 0.000 0.585 314 V N 7.632 127.434 119.914 -0.187 0.000 2.311 314 V HA 0.284 4.409 4.120 0.009 0.000 0.275 314 V C 0.464 176.505 176.094 -0.089 0.000 1.022 314 V CA -0.576 61.656 62.300 -0.114 0.000 0.830 314 V CB 1.021 32.814 31.823 -0.051 0.000 1.012 314 V HN 0.586 nan 8.190 nan 0.000 0.452 315 M N 5.061 124.599 119.600 -0.103 0.000 2.188 315 M HA 0.338 4.823 4.480 0.009 0.000 0.354 315 M C 0.399 176.732 176.300 0.055 0.000 1.342 315 M CA 0.312 55.608 55.300 -0.007 0.000 1.117 315 M CB 1.041 33.620 32.600 -0.035 0.000 1.670 315 M HN 0.792 nan 8.290 nan 0.000 0.466 316 T N -1.105 113.512 114.554 0.105 0.000 2.907 316 T HA 0.364 4.719 4.350 0.009 0.000 0.292 316 T C 0.707 175.446 174.700 0.063 0.000 1.043 316 T CA -0.860 61.280 62.100 0.067 0.000 1.003 316 T CB 1.699 70.602 68.868 0.057 0.000 1.084 316 T HN 0.561 nan 8.240 nan 0.000 0.483 317 T N 1.236 115.811 114.554 0.035 0.000 2.777 317 T HA -0.046 4.309 4.350 0.009 0.000 0.266 317 T C 1.576 176.284 174.700 0.013 0.000 1.040 317 T CA 1.679 63.789 62.100 0.018 0.000 1.141 317 T CB -0.305 68.568 68.868 0.009 0.000 0.868 317 T HN 0.754 nan 8.240 nan 0.000 0.444 318 E N 0.306 120.519 120.200 0.021 0.000 2.152 318 E HA 0.275 4.630 4.350 0.009 0.000 0.192 318 E C 1.395 178.011 176.600 0.026 0.000 0.983 318 E CA 0.597 57.009 56.400 0.019 0.000 0.818 318 E CB -0.459 29.254 29.700 0.023 0.000 0.758 318 E HN 0.544 nan 8.360 nan 0.000 0.467 319 G N -0.031 108.794 108.800 0.043 0.000 2.598 319 G HA2 -0.271 3.694 3.960 0.009 0.000 0.244 319 G HA3 -0.271 3.694 3.960 0.009 0.000 0.244 319 G C 0.028 174.974 174.900 0.077 0.000 1.302 319 G CA -0.121 45.013 45.100 0.056 0.000 0.903 319 G HN 0.680 nan 8.290 nan 0.000 0.575 320 V N -1.703 118.269 119.914 0.097 0.000 2.617 320 V HA 0.885 5.010 4.120 0.009 0.000 0.298 320 V C 0.912 177.066 176.094 0.101 0.000 1.048 320 V CA 0.142 62.523 62.300 0.135 0.000 0.964 320 V CB 1.046 33.019 31.823 0.251 0.000 1.004 320 V HN 2.534 nan 8.190 nan 0.000 0.466 321 A N 4.617 127.498 122.820 0.102 0.000 2.371 321 A HA 0.708 5.033 4.320 0.009 0.000 0.257 321 A C -2.161 175.466 177.584 0.070 0.000 1.089 321 A CA -1.430 50.649 52.037 0.070 0.000 0.794 321 A CB -0.565 18.473 19.000 0.062 0.000 1.029 321 A HN 0.878 nan 8.150 nan 0.000 0.488 322 P HA 0.072 nan 4.420 nan 0.000 0.264 322 P C -0.613 176.706 177.300 0.031 0.000 1.183 322 P CA 0.324 63.425 63.100 0.001 0.000 0.763 322 P CB 0.304 31.991 31.700 -0.023 0.000 0.807 323 N N 2.123 120.848 118.700 0.042 0.000 2.727 323 N HA 0.133 4.878 4.740 0.009 0.000 0.252 323 N C -1.114 174.398 175.510 0.003 0.000 1.283 323 N CA -0.436 52.641 53.050 0.044 0.000 0.782 323 N CB 0.286 38.851 38.487 0.129 0.000 1.199 323 N HN 0.161 nan 8.380 nan 0.000 0.520 324 K N 0.937 121.325 120.400 -0.020 0.000 2.185 324 K HA 0.375 4.700 4.320 0.009 0.000 0.269 324 K C -0.456 176.105 176.600 -0.066 0.000 0.987 324 K CA -0.482 55.788 56.287 -0.030 0.000 0.865 324 K CB 0.992 33.478 32.500 -0.024 0.000 1.090 324 K HN 0.306 nan 8.250 nan 0.000 0.450 325 S N 4.570 120.216 115.700 -0.090 0.000 2.545 325 S HA 0.372 4.847 4.470 0.009 0.000 0.275 325 S C -1.762 172.811 174.600 -0.045 0.000 1.299 325 S CA -1.322 56.825 58.200 -0.087 0.000 1.048 325 S CB 0.457 63.587 63.200 -0.117 0.000 0.938 325 S HN 0.570 nan 8.310 nan 0.000 0.496 326 P HA 0.000 nan 4.420 nan 0.000 0.216 326 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 326 P CB 0.000 31.688 31.700 -0.020 0.000 0.726