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 1o58_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMMERLIGST PIVRLDSIDS RIFLKLEKNN PGGSVKDRPA LFMILDAEKR DATA SEQUENCE GLLKNGIVEP TSGNMGIAIA MIGAKRGHRV ILTMPETMSV ERRKVLKMLG DATA SEQUENCE AEXXXXXXXX XXXXXXXXXX XXXXXXXAHM LNQFENPYNV YSHQFTTGPE DATA SEQUENCE ILKQMDYQID AFVAGVGTGG TISGVGRVLK GFFGNGVKIV AVEPAKSPVL DATA SEQUENCE SGGQPGKHAI QGIGAGFVPK ILDRSVIDEV ITVEDEEAYE MARYLAKKEG DATA SEQUENCE LLVGISSGAN VAAALKVAQK LGPDARVVTV APDHAERYLS I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.333 175.328 0.008 0.000 0.993 0 H CA 0.000 56.050 56.048 0.003 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 1 M N 0.489 120.129 119.600 0.067 0.000 2.067 1 M HA -0.137 4.342 4.480 -0.000 0.000 0.260 1 M C 1.283 177.620 176.300 0.062 0.000 1.069 1 M CA 1.846 57.176 55.300 0.050 0.000 1.117 1 M CB 0.117 32.730 32.600 0.021 0.000 1.334 1 M HN 0.350 nan 8.290 nan 0.000 0.407 2 M N 0.270 119.909 119.600 0.065 0.000 2.175 2 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 2 M C 1.781 178.130 176.300 0.081 0.000 1.063 2 M CA 1.691 57.032 55.300 0.068 0.000 1.119 2 M CB -1.442 31.199 32.600 0.068 0.000 1.377 2 M HN 0.271 nan 8.290 nan 0.000 0.415 3 E N 0.246 120.501 120.200 0.092 0.000 2.070 3 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 3 E C 2.130 178.773 176.600 0.072 0.000 1.004 3 E CA 1.508 57.956 56.400 0.081 0.000 0.805 3 E CB -0.245 29.492 29.700 0.062 0.000 0.744 3 E HN 0.463 nan 8.360 nan 0.000 0.451 4 R N -0.215 120.329 120.500 0.073 0.000 2.119 4 R HA 0.080 4.420 4.340 -0.000 0.000 0.222 4 R C 2.322 178.653 176.300 0.051 0.000 1.088 4 R CA 0.653 56.788 56.100 0.058 0.000 0.984 4 R CB -0.125 30.211 30.300 0.060 0.000 0.884 4 R HN 0.184 nan 8.270 nan 0.000 0.447 5 L N 0.656 121.911 121.223 0.053 0.000 2.179 5 L HA 0.058 4.397 4.340 -0.000 0.000 0.208 5 L C 0.963 177.862 176.870 0.049 0.000 1.096 5 L CA 0.448 55.315 54.840 0.045 0.000 0.779 5 L CB -0.003 42.080 42.059 0.040 0.000 0.922 5 L HN 0.071 nan 8.230 nan 0.000 0.443 6 I N 0.291 120.898 120.570 0.062 0.000 2.496 6 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 6 I C 0.931 177.088 176.117 0.067 0.000 1.080 6 I CA 0.301 61.641 61.300 0.067 0.000 1.404 6 I CB 0.420 38.471 38.000 0.085 0.000 1.403 6 I HN 0.246 nan 8.210 nan 0.000 0.539 7 G N 3.648 112.481 108.800 0.054 0.000 2.627 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 7 G C 0.067 174.993 174.900 0.043 0.000 1.331 7 G CA -0.491 44.639 45.100 0.049 0.000 0.891 7 G HN 0.786 nan 8.290 nan 0.000 0.539 8 S N -0.823 114.900 115.700 0.038 0.000 3.631 8 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 8 S C 0.772 175.389 174.600 0.028 0.000 0.993 8 S CA 2.495 60.712 58.200 0.029 0.000 1.167 8 S CB -2.097 61.120 63.200 0.028 0.000 0.909 8 S HN 2.337 nan 8.310 nan 0.000 0.478 9 T N -0.016 114.557 114.554 0.033 0.000 2.899 9 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 9 T C -2.176 172.545 174.700 0.034 0.000 1.004 9 T CA -1.919 60.203 62.100 0.036 0.000 1.043 9 T CB 1.474 70.369 68.868 0.046 0.000 1.013 9 T HN 0.113 nan 8.240 nan 0.000 0.518 10 P HA 0.500 nan 4.420 nan 0.000 0.279 10 P C -0.813 176.518 177.300 0.051 0.000 1.252 10 P CA -0.744 62.377 63.100 0.036 0.000 0.811 10 P CB 0.854 32.572 31.700 0.031 0.000 1.035 11 I N 1.189 121.797 120.570 0.062 0.000 2.404 11 I HA 0.330 4.499 4.170 -0.000 0.000 0.293 11 I C 0.325 176.502 176.117 0.100 0.000 0.992 11 I CA -1.083 60.275 61.300 0.097 0.000 1.149 11 I CB 2.002 40.079 38.000 0.128 0.000 1.315 11 I HN 0.134 nan 8.210 nan 0.000 0.446 12 V N 3.414 123.376 119.914 0.081 0.000 2.715 12 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 12 V C -0.344 175.726 176.094 -0.040 0.000 1.054 12 V CA -0.945 61.373 62.300 0.031 0.000 0.928 12 V CB 1.795 33.618 31.823 0.001 0.000 1.007 12 V HN 0.818 nan 8.190 nan 0.000 0.437 13 R N 3.109 123.519 120.500 -0.150 0.000 2.297 13 R HA 0.565 4.905 4.340 -0.000 0.000 0.308 13 R C -0.464 175.670 176.300 -0.276 0.000 1.029 13 R CA -0.691 55.148 56.100 -0.434 0.000 0.929 13 R CB 1.097 31.099 30.300 -0.496 0.000 1.046 13 R HN 0.918 nan 8.270 nan 0.000 0.461 14 L N 5.337 126.393 121.223 -0.278 0.000 2.536 14 L HA 0.109 4.448 4.340 -0.000 0.000 0.242 14 L C 0.279 177.065 176.870 -0.139 0.000 1.280 14 L CA -0.299 54.447 54.840 -0.157 0.000 1.221 14 L CB 0.367 42.362 42.059 -0.108 0.000 1.449 14 L HN 0.673 nan 8.230 nan 0.000 0.405 15 D N -0.174 120.144 120.400 -0.136 0.000 2.263 15 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 15 D C 1.759 178.014 176.300 -0.075 0.000 0.971 15 D CA 1.085 55.022 54.000 -0.105 0.000 0.867 15 D CB 0.397 41.143 40.800 -0.090 0.000 0.929 15 D HN 0.314 nan 8.370 nan 0.000 0.492 16 S N -0.586 115.067 115.700 -0.079 0.000 2.548 16 S HA 0.179 4.649 4.470 -0.000 0.000 0.215 16 S C 1.847 176.410 174.600 -0.062 0.000 0.976 16 S CA -0.060 58.094 58.200 -0.078 0.000 0.908 16 S CB 0.775 63.910 63.200 -0.107 0.000 0.781 16 S HN 0.256 nan 8.310 nan 0.000 0.519 17 I N -0.026 120.523 120.570 -0.035 0.000 3.393 17 I HA 0.250 4.420 4.170 -0.000 0.000 0.250 17 I C -0.147 175.987 176.117 0.027 0.000 1.122 17 I CA 0.276 61.603 61.300 0.044 0.000 1.484 17 I CB 0.562 38.603 38.000 0.068 0.000 1.468 17 I HN 0.088 nan 8.210 nan 0.000 0.461 18 D N 0.203 120.591 120.400 -0.019 0.000 2.614 18 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 18 D C 0.220 176.470 176.300 -0.082 0.000 1.312 18 D CA 0.071 54.052 54.000 -0.031 0.000 0.889 18 D CB 1.486 42.278 40.800 -0.013 0.000 1.615 18 D HN 0.103 nan 8.370 nan 0.000 0.567 19 S N 2.860 118.506 115.700 -0.089 0.000 2.603 19 S HA -0.027 4.442 4.470 -0.000 0.000 0.229 19 S C 1.346 175.840 174.600 -0.177 0.000 0.972 19 S CA 0.248 58.352 58.200 -0.160 0.000 0.935 19 S CB -0.048 63.089 63.200 -0.105 0.000 0.769 19 S HN 0.463 nan 8.310 nan 0.000 0.536 20 R N 0.225 120.684 120.500 -0.068 0.000 2.275 20 R HA 0.340 4.680 4.340 -0.000 0.000 0.199 20 R C -0.028 176.320 176.300 0.080 0.000 0.989 20 R CA 0.365 56.493 56.100 0.048 0.000 1.016 20 R CB -0.122 30.215 30.300 0.061 0.000 0.918 20 R HN 0.470 nan 8.270 nan 0.000 0.473 21 I N 1.097 121.617 120.570 -0.083 0.000 2.331 21 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 21 I C -0.702 175.297 176.117 -0.197 0.000 0.998 21 I CA -0.550 60.734 61.300 -0.026 0.000 1.267 21 I CB 1.006 38.986 38.000 -0.034 0.000 1.386 21 I HN -0.208 nan 8.210 nan 0.000 0.476 22 F N 6.709 126.658 119.950 -0.000 0.000 2.467 22 F HA 0.489 5.016 4.527 -0.000 0.000 0.336 22 F C -0.417 175.391 175.800 0.013 0.000 1.123 22 F CA -0.747 57.258 58.000 0.009 0.000 0.964 22 F CB 1.655 40.665 39.000 0.016 0.000 1.136 22 F HN 0.205 nan 8.300 nan 0.000 0.447 23 L N 4.452 125.755 121.223 0.135 0.000 2.325 23 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 23 L C -0.494 176.433 176.870 0.095 0.000 1.004 23 L CA -0.705 54.187 54.840 0.086 0.000 0.823 23 L CB 1.275 43.353 42.059 0.031 0.000 1.236 23 L HN 0.528 nan 8.230 nan 0.000 0.415 24 K N 5.292 125.754 120.400 0.103 0.000 2.248 24 K HA 0.417 4.737 4.320 -0.000 0.000 0.281 24 K C -0.972 175.673 176.600 0.074 0.000 1.054 24 K CA -0.345 55.999 56.287 0.095 0.000 0.903 24 K CB 0.488 33.059 32.500 0.117 0.000 1.077 24 K HN 0.687 nan 8.250 nan 0.000 0.474 25 L N 5.665 126.925 121.223 0.062 0.000 2.358 25 L HA 0.142 4.482 4.340 -0.000 0.000 0.274 25 L C 0.872 177.778 176.870 0.059 0.000 1.136 25 L CA -0.352 54.520 54.840 0.054 0.000 0.970 25 L CB 0.559 42.644 42.059 0.043 0.000 1.314 25 L HN 0.685 nan 8.230 nan 0.000 0.427 26 E N 2.109 122.350 120.200 0.069 0.000 2.482 26 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 26 E C 1.752 178.400 176.600 0.079 0.000 1.047 26 E CA 0.319 56.764 56.400 0.075 0.000 0.869 26 E CB 0.229 29.980 29.700 0.085 0.000 0.836 26 E HN 0.629 nan 8.360 nan 0.000 0.520 27 K N 0.592 121.045 120.400 0.087 0.000 2.360 27 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 27 K C 1.224 177.848 176.600 0.040 0.000 1.046 27 K CA 1.081 57.425 56.287 0.096 0.000 0.945 27 K CB -0.114 32.460 32.500 0.125 0.000 0.750 27 K HN -0.112 nan 8.250 nan 0.000 0.464 28 N N 1.088 119.809 118.700 0.035 0.000 2.453 28 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 28 N C -0.153 175.371 175.510 0.023 0.000 1.041 28 N CA 0.385 53.447 53.050 0.019 0.000 0.900 28 N CB -0.213 38.288 38.487 0.023 0.000 0.961 28 N HN 0.256 nan 8.380 nan 0.000 0.443 29 N N 0.902 119.625 118.700 0.038 0.000 2.453 29 N HA 0.007 4.747 4.740 -0.000 0.000 0.253 29 N C -1.505 174.025 175.510 0.033 0.000 1.252 29 N CA -0.871 52.204 53.050 0.041 0.000 0.917 29 N CB 0.488 39.008 38.487 0.054 0.000 1.117 29 N HN 0.098 nan 8.380 nan 0.000 0.442 30 P HA -0.070 nan 4.420 nan 0.000 0.220 30 P C 0.890 178.207 177.300 0.028 0.000 1.148 30 P CA 1.163 64.278 63.100 0.024 0.000 0.803 30 P CB 0.111 31.828 31.700 0.028 0.000 0.782 31 G N -1.007 107.819 108.800 0.044 0.000 2.985 31 G HA2 0.240 4.200 3.960 -0.000 0.000 0.209 31 G HA3 0.240 4.200 3.960 -0.000 0.000 0.209 31 G C 1.143 176.093 174.900 0.083 0.000 1.165 31 G CA 0.401 45.534 45.100 0.055 0.000 0.776 31 G HN 0.440 nan 8.290 nan 0.000 0.541 32 G N -0.721 108.129 108.800 0.083 0.000 2.148 32 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.254 32 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.254 32 G C 0.349 175.368 174.900 0.198 0.000 0.981 32 G CA 0.956 46.147 45.100 0.152 0.000 0.670 32 G HN 1.783 nan 8.290 nan 0.000 0.528 33 S N -2.761 113.012 115.700 0.122 0.000 2.625 33 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 33 S C 0.760 175.412 174.600 0.088 0.000 1.161 33 S CA 0.496 58.761 58.200 0.108 0.000 0.820 33 S CB 1.441 64.697 63.200 0.093 0.000 1.137 33 S HN 1.383 nan 8.310 nan 0.000 0.470 34 V N 1.758 121.726 119.914 0.090 0.000 2.568 34 V HA -0.085 4.034 4.120 -0.000 0.000 0.253 34 V C 1.889 178.043 176.094 0.099 0.000 1.072 34 V CA 1.904 64.266 62.300 0.105 0.000 1.084 34 V CB -0.844 31.048 31.823 0.116 0.000 0.676 34 V HN 0.820 nan 8.190 nan 0.000 0.469 35 K N 0.007 120.452 120.400 0.075 0.000 2.439 35 K HA -0.089 4.231 4.320 -0.000 0.000 0.197 35 K C 1.587 178.210 176.600 0.038 0.000 1.041 35 K CA 1.056 57.374 56.287 0.052 0.000 0.970 35 K CB -0.571 31.950 32.500 0.036 0.000 0.773 35 K HN 0.534 nan 8.250 nan 0.000 0.479 36 D N 0.915 121.343 120.400 0.046 0.000 2.158 36 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 36 D C 1.955 178.279 176.300 0.040 0.000 0.995 36 D CA 1.051 55.080 54.000 0.049 0.000 0.846 36 D CB 0.012 40.845 40.800 0.056 0.000 0.941 36 D HN 0.221 nan 8.370 nan 0.000 0.456 37 R N 0.380 120.874 120.500 -0.011 0.000 2.070 37 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 37 R C -0.492 175.722 176.300 -0.143 0.000 1.138 37 R CA 1.514 57.547 56.100 -0.111 0.000 0.936 37 R CB -1.520 28.601 30.300 -0.299 0.000 0.839 37 R HN 0.316 nan 8.270 nan 0.000 0.429 38 P HA -0.111 nan 4.420 nan 0.000 0.217 38 P C 0.978 178.306 177.300 0.046 0.000 1.150 38 P CA 1.763 64.803 63.100 -0.099 0.000 0.832 38 P CB 0.015 31.673 31.700 -0.070 0.000 0.787 39 A N 0.172 123.018 122.820 0.044 0.000 1.883 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 39 A C 2.278 179.932 177.584 0.117 0.000 1.186 39 A CA 1.668 53.746 52.037 0.068 0.000 0.624 39 A CB -1.703 17.328 19.000 0.053 0.000 0.822 39 A HN 0.177 nan 8.150 nan 0.000 0.444 40 L N -1.622 119.695 121.223 0.155 0.000 1.989 40 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 40 L C 2.232 179.258 176.870 0.260 0.000 1.071 40 L CA 2.049 57.009 54.840 0.199 0.000 0.749 40 L CB -0.728 41.473 42.059 0.236 0.000 0.890 40 L HN 0.331 nan 8.230 nan 0.000 0.431 41 F N -0.577 119.417 119.950 0.073 0.000 2.102 41 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 41 F C 2.471 178.334 175.800 0.105 0.000 1.105 41 F CA 1.736 59.828 58.000 0.154 0.000 1.239 41 F CB -0.686 38.449 39.000 0.225 0.000 0.991 41 F HN 0.071 nan 8.300 nan 0.000 0.474 42 M N -0.819 118.940 119.600 0.266 0.000 2.159 42 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 42 M C 2.252 178.555 176.300 0.005 0.000 1.063 42 M CA 1.638 57.000 55.300 0.103 0.000 1.110 42 M CB -0.591 32.066 32.600 0.094 0.000 1.374 42 M HN 0.122 nan 8.290 nan 0.000 0.411 43 I N 0.160 120.751 120.570 0.035 0.000 2.202 43 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 43 I C 2.260 178.355 176.117 -0.037 0.000 1.091 43 I CA 1.105 62.402 61.300 -0.005 0.000 1.368 43 I CB -0.292 37.733 38.000 0.042 0.000 1.058 43 I HN 0.266 nan 8.210 nan 0.000 0.410 44 L N 0.381 121.590 121.223 -0.024 0.000 2.042 44 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 44 L C 2.273 179.057 176.870 -0.143 0.000 1.076 44 L CA 1.822 56.624 54.840 -0.063 0.000 0.749 44 L CB -0.741 41.266 42.059 -0.087 0.000 0.893 44 L HN 0.321 nan 8.230 nan 0.000 0.432 45 D N 0.094 120.336 120.400 -0.262 0.000 2.097 45 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 45 D C 2.138 178.276 176.300 -0.270 0.000 0.989 45 D CA 1.439 55.176 54.000 -0.438 0.000 0.827 45 D CB 0.118 40.272 40.800 -1.077 0.000 0.966 45 D HN 0.246 nan 8.370 nan 0.000 0.456 46 A N 0.156 122.850 122.820 -0.211 0.000 1.933 46 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 46 A C 2.116 179.583 177.584 -0.195 0.000 1.175 46 A CA 1.677 53.587 52.037 -0.211 0.000 0.628 46 A CB -0.628 18.274 19.000 -0.164 0.000 0.814 46 A HN 0.371 nan 8.150 nan 0.000 0.444 47 E N -0.168 119.949 120.200 -0.138 0.000 2.072 47 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 47 E C 2.099 178.660 176.600 -0.065 0.000 0.985 47 E CA 1.409 57.764 56.400 -0.075 0.000 0.801 47 E CB -0.193 29.508 29.700 0.002 0.000 0.750 47 E HN 0.830 nan 8.360 nan 0.000 0.452 48 K N 1.180 121.534 120.400 -0.077 0.000 2.147 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 48 K C 1.799 178.360 176.600 -0.065 0.000 1.049 48 K CA 1.283 57.533 56.287 -0.061 0.000 0.936 48 K CB -0.029 32.432 32.500 -0.065 0.000 0.722 48 K HN -0.058 nan 8.250 nan 0.000 0.446 49 R N 0.047 120.489 120.500 -0.096 0.000 2.310 49 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 49 R C 0.496 176.736 176.300 -0.100 0.000 0.933 49 R CA 0.528 56.572 56.100 -0.093 0.000 1.054 49 R CB 0.293 30.524 30.300 -0.115 0.000 0.985 49 R HN 0.590 nan 8.270 nan 0.000 0.489 50 G N 1.549 110.290 108.800 -0.098 0.000 2.221 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 50 G C 0.456 175.282 174.900 -0.122 0.000 1.041 50 G CA -0.024 45.026 45.100 -0.083 0.000 0.807 50 G HN 0.318 nan 8.290 nan 0.000 0.502 51 L N -1.348 119.748 121.223 -0.211 0.000 2.592 51 L HA 0.288 4.628 4.340 -0.000 0.000 0.227 51 L C 1.572 178.289 176.870 -0.256 0.000 1.127 51 L CA 0.004 54.647 54.840 -0.328 0.000 0.884 51 L CB 0.121 41.742 42.059 -0.730 0.000 1.065 51 L HN 0.208 nan 8.230 nan 0.000 0.457 52 L N 0.033 121.155 121.223 -0.168 0.000 2.965 52 L HA 0.172 4.512 4.340 -0.000 0.000 0.254 52 L C 2.194 179.055 176.870 -0.016 0.000 1.220 52 L CA 0.425 55.189 54.840 -0.127 0.000 1.023 52 L CB -0.435 41.442 42.059 -0.302 0.000 1.355 52 L HN 0.047 nan 8.230 nan 0.000 0.545 53 K N -0.353 120.043 120.400 -0.007 0.000 2.103 53 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 53 K C 1.394 178.016 176.600 0.037 0.000 1.048 53 K CA 1.883 58.183 56.287 0.022 0.000 0.930 53 K CB -0.577 31.928 32.500 0.008 0.000 0.716 53 K HN 0.420 nan 8.250 nan 0.000 0.444 54 N N -0.418 118.300 118.700 0.031 0.000 2.235 54 N HA 0.257 4.996 4.740 -0.000 0.000 0.209 54 N C 0.769 176.308 175.510 0.047 0.000 1.122 54 N CA 0.767 53.839 53.050 0.038 0.000 0.845 54 N CB 0.735 39.241 38.487 0.032 0.000 1.004 54 N HN 0.701 nan 8.380 nan 0.000 0.499 55 G N 0.930 109.761 108.800 0.053 0.000 2.615 55 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.218 55 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.218 55 G C -0.806 174.113 174.900 0.032 0.000 1.339 55 G CA -0.658 44.476 45.100 0.057 0.000 0.884 55 G HN 0.135 nan 8.290 nan 0.000 0.559 56 I N -0.463 120.127 120.570 0.033 0.000 2.569 56 I HA 0.672 4.842 4.170 -0.000 0.000 0.296 56 I C -0.125 176.003 176.117 0.019 0.000 1.028 56 I CA -1.160 60.154 61.300 0.024 0.000 1.082 56 I CB 2.040 40.046 38.000 0.010 0.000 1.264 56 I HN 0.644 nan 8.210 nan 0.000 0.429 57 V N 4.862 124.775 119.914 -0.002 0.000 2.686 57 V HA 0.697 4.816 4.120 -0.000 0.000 0.306 57 V C -1.458 174.624 176.094 -0.020 0.000 1.065 57 V CA -0.021 62.276 62.300 -0.005 0.000 0.894 57 V CB 2.096 33.917 31.823 -0.002 0.000 1.004 57 V HN 0.886 nan 8.190 nan 0.000 0.424 58 E N 6.408 126.606 120.200 -0.003 0.000 2.363 58 E HA 0.632 4.982 4.350 -0.000 0.000 0.281 58 E C -3.047 173.568 176.600 0.025 0.000 0.953 58 E CA -1.757 54.644 56.400 0.001 0.000 0.778 58 E CB 2.959 32.656 29.700 -0.005 0.000 1.220 58 E HN 0.480 nan 8.360 nan 0.000 0.431 59 P HA 0.118 nan 4.420 nan 0.000 0.265 59 P C -1.152 176.202 177.300 0.090 0.000 1.193 59 P CA 0.098 63.248 63.100 0.084 0.000 0.765 59 P CB 0.595 32.382 31.700 0.144 0.000 0.823 60 T N 0.115 114.722 114.554 0.089 0.000 2.847 60 T HA 0.229 4.579 4.350 -0.000 0.000 0.291 60 T C 0.995 175.748 174.700 0.089 0.000 0.998 60 T CA -0.454 61.689 62.100 0.072 0.000 0.967 60 T CB 1.287 70.182 68.868 0.045 0.000 0.954 60 T HN 0.317 nan 8.240 nan 0.000 0.441 61 S N 2.332 118.090 115.700 0.098 0.000 2.446 61 S HA 0.342 4.812 4.470 -0.000 0.000 0.225 61 S C 1.561 176.196 174.600 0.057 0.000 1.016 61 S CA 1.336 59.590 58.200 0.090 0.000 0.943 61 S CB -0.088 63.182 63.200 0.117 0.000 0.786 61 S HN 1.099 nan 8.310 nan 0.000 0.508 62 G N 1.106 109.931 108.800 0.042 0.000 4.444 62 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.158 62 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.158 62 G C 0.715 175.623 174.900 0.013 0.000 1.789 62 G CA 0.259 45.370 45.100 0.018 0.000 0.886 62 G HN 0.301 nan 8.290 nan 0.000 0.284 63 N N 0.372 119.084 118.700 0.021 0.000 2.166 63 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 63 N C 2.097 177.621 175.510 0.022 0.000 1.019 63 N CA 1.628 54.692 53.050 0.024 0.000 0.856 63 N CB -0.269 38.242 38.487 0.040 0.000 0.993 63 N HN 0.385 nan 8.380 nan 0.000 0.426 64 M N 0.858 120.465 119.600 0.012 0.000 2.159 64 M HA 0.037 4.517 4.480 -0.000 0.000 0.263 64 M C 1.848 178.154 176.300 0.010 0.000 1.063 64 M CA 1.264 56.564 55.300 0.000 0.000 1.110 64 M CB -0.855 31.723 32.600 -0.037 0.000 1.374 64 M HN 0.107 nan 8.290 nan 0.000 0.411 65 G N 0.149 108.957 108.800 0.014 0.000 2.440 65 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 65 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 65 G C 1.572 176.485 174.900 0.021 0.000 1.154 65 G CA 1.256 46.368 45.100 0.019 0.000 0.767 65 G HN 0.539 nan 8.290 nan 0.000 0.552 66 I N 1.370 121.952 120.570 0.020 0.000 2.163 66 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 66 I C 3.315 179.452 176.117 0.033 0.000 1.085 66 I CA 1.066 62.381 61.300 0.025 0.000 1.347 66 I CB -0.261 37.752 38.000 0.023 0.000 1.044 66 I HN 0.259 nan 8.210 nan 0.000 0.408 67 A N 1.069 123.910 122.820 0.036 0.000 1.877 67 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 67 A C 2.297 179.909 177.584 0.046 0.000 1.186 67 A CA 1.570 53.633 52.037 0.043 0.000 0.620 67 A CB -0.854 18.171 19.000 0.042 0.000 0.822 67 A HN 0.373 nan 8.150 nan 0.000 0.443 68 I N -0.238 120.357 120.570 0.041 0.000 2.179 68 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 68 I C 2.996 179.146 176.117 0.054 0.000 1.088 68 I CA 1.069 62.398 61.300 0.047 0.000 1.357 68 I CB -0.388 37.632 38.000 0.034 0.000 1.051 68 I HN 0.368 nan 8.210 nan 0.000 0.409 69 A N 0.593 123.439 122.820 0.044 0.000 1.883 69 A HA -0.288 4.031 4.320 -0.000 0.000 0.217 69 A C 2.427 180.037 177.584 0.044 0.000 1.186 69 A CA 2.062 54.125 52.037 0.042 0.000 0.624 69 A CB -0.710 18.309 19.000 0.032 0.000 0.822 69 A HN 0.474 nan 8.150 nan 0.000 0.444 70 M N -0.514 119.111 119.600 0.042 0.000 2.065 70 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 70 M C 1.989 178.317 176.300 0.046 0.000 1.069 70 M CA 2.117 57.440 55.300 0.039 0.000 1.110 70 M CB -0.316 32.307 32.600 0.040 0.000 1.328 70 M HN 0.424 nan 8.290 nan 0.000 0.405 71 I N -0.151 120.456 120.570 0.061 0.000 2.252 71 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 71 I C 2.553 178.724 176.117 0.090 0.000 1.102 71 I CA 1.227 62.573 61.300 0.075 0.000 1.385 71 I CB -0.963 37.093 38.000 0.092 0.000 1.064 71 I HN 0.493 nan 8.210 nan 0.000 0.414 72 G N 0.594 109.460 108.800 0.110 0.000 2.422 72 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 72 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 72 G C 1.868 176.798 174.900 0.050 0.000 1.146 72 G CA 0.851 46.031 45.100 0.134 0.000 0.769 72 G HN 0.483 nan 8.290 nan 0.000 0.547 73 A N 0.883 123.724 122.820 0.035 0.000 1.877 73 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 73 A C 2.226 179.803 177.584 -0.012 0.000 1.186 73 A CA 2.445 54.488 52.037 0.011 0.000 0.620 73 A CB -0.397 18.611 19.000 0.015 0.000 0.822 73 A HN 0.366 nan 8.150 nan 0.000 0.443 74 K N 0.004 120.400 120.400 -0.007 0.000 2.057 74 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 74 K C 1.839 178.405 176.600 -0.058 0.000 1.050 74 K CA 1.509 57.784 56.287 -0.020 0.000 0.935 74 K CB -0.232 32.267 32.500 -0.001 0.000 0.715 74 K HN 0.432 nan 8.250 nan 0.000 0.439 75 R N -0.996 119.453 120.500 -0.085 0.000 2.317 75 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 75 R C 0.248 176.315 176.300 -0.389 0.000 0.914 75 R CA 0.550 56.537 56.100 -0.188 0.000 1.060 75 R CB 0.371 30.593 30.300 -0.131 0.000 1.015 75 R HN 0.410 nan 8.270 nan 0.000 0.498 76 G N 1.869 110.501 108.800 -0.280 0.000 2.204 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 76 G C -0.623 174.105 174.900 -0.285 0.000 1.062 76 G CA -0.351 44.605 45.100 -0.240 0.000 0.798 76 G HN 0.363 nan 8.290 nan 0.000 0.496 77 H N -0.426 118.650 119.070 0.010 0.000 2.481 77 H HA 0.415 4.971 4.556 -0.000 0.000 0.333 77 H C 0.795 176.132 175.328 0.015 0.000 1.066 77 H CA -0.753 55.303 56.048 0.013 0.000 1.209 77 H CB 1.338 31.111 29.762 0.019 0.000 1.445 77 H HN 0.465 nan 8.280 nan 0.000 0.488 78 R N 2.226 122.809 120.500 0.137 0.000 2.640 78 R HA 0.200 4.540 4.340 -0.000 0.000 0.270 78 R C -1.095 175.256 176.300 0.086 0.000 1.024 78 R CA -0.009 56.142 56.100 0.085 0.000 1.085 78 R CB 0.265 30.602 30.300 0.062 0.000 0.963 78 R HN 0.307 nan 8.270 nan 0.000 0.426 79 V N 7.034 126.985 119.914 0.062 0.000 2.482 79 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 79 V C -0.305 175.810 176.094 0.035 0.000 1.026 79 V CA -0.629 61.701 62.300 0.051 0.000 0.856 79 V CB 1.692 33.548 31.823 0.055 0.000 1.001 79 V HN 0.659 nan 8.190 nan 0.000 0.424 80 I N 6.040 126.627 120.570 0.028 0.000 2.433 80 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 80 I C -0.668 175.460 176.117 0.019 0.000 1.001 80 I CA -0.451 60.862 61.300 0.022 0.000 1.119 80 I CB 1.781 39.792 38.000 0.019 0.000 1.289 80 I HN 0.350 nan 8.210 nan 0.000 0.438 81 L N 4.560 125.795 121.223 0.019 0.000 2.350 81 L HA 0.727 5.067 4.340 -0.000 0.000 0.260 81 L C -0.457 176.426 176.870 0.021 0.000 1.015 81 L CA -0.671 54.181 54.840 0.020 0.000 0.821 81 L CB 2.642 44.714 42.059 0.021 0.000 1.370 81 L HN 0.603 nan 8.230 nan 0.000 0.416 82 T N -0.550 114.019 114.554 0.027 0.000 2.886 82 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 82 T C -0.757 173.965 174.700 0.037 0.000 1.012 82 T CA -0.623 61.494 62.100 0.028 0.000 0.982 82 T CB 2.073 70.958 68.868 0.029 0.000 1.018 82 T HN 0.628 nan 8.240 nan 0.000 0.451 83 M N 2.749 122.368 119.600 0.032 0.000 2.421 83 M HA 0.519 4.999 4.480 -0.000 0.000 0.287 83 M C -2.757 173.561 176.300 0.029 0.000 1.183 83 M CA -1.752 53.569 55.300 0.036 0.000 0.916 83 M CB 2.293 34.910 32.600 0.027 0.000 1.701 83 M HN 0.518 nan 8.290 nan 0.000 0.470 84 P HA 0.163 nan 4.420 nan 0.000 0.276 84 P C -0.394 176.916 177.300 0.016 0.000 1.230 84 P CA -0.078 63.036 63.100 0.023 0.000 0.776 84 P CB 0.354 32.069 31.700 0.024 0.000 0.888 85 E N 0.575 120.781 120.200 0.011 0.000 2.409 85 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 85 E C 0.663 177.267 176.600 0.007 0.000 1.024 85 E CA 1.109 57.514 56.400 0.008 0.000 0.861 85 E CB -0.637 29.067 29.700 0.006 0.000 0.788 85 E HN 0.512 nan 8.360 nan 0.000 0.521 86 T N -1.231 113.327 114.554 0.006 0.000 3.072 86 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 86 T C 1.036 175.745 174.700 0.016 0.000 1.127 86 T CA 0.179 62.282 62.100 0.004 0.000 1.107 86 T CB -0.096 68.766 68.868 -0.012 0.000 0.910 86 T HN 0.010 nan 8.240 nan 0.000 0.513 87 M N 2.163 121.774 119.600 0.019 0.000 2.227 87 M HA 0.382 4.862 4.480 -0.000 0.000 0.316 87 M C 0.417 176.727 176.300 0.017 0.000 1.144 87 M CA -0.562 54.756 55.300 0.030 0.000 1.121 87 M CB 0.551 33.166 32.600 0.025 0.000 1.440 87 M HN 0.027 nan 8.290 nan 0.000 0.473 88 S N 1.261 116.966 115.700 0.008 0.000 2.546 88 S HA 0.103 4.573 4.470 -0.000 0.000 0.290 88 S C 1.539 176.108 174.600 -0.052 0.000 1.290 88 S CA -0.601 57.581 58.200 -0.030 0.000 1.069 88 S CB 0.180 63.302 63.200 -0.130 0.000 0.846 88 S HN 0.613 nan 8.310 nan 0.000 0.495 89 V N 0.759 120.654 119.914 -0.031 0.000 3.026 89 V HA -0.113 4.007 4.120 -0.000 0.000 0.265 89 V C 1.597 177.663 176.094 -0.046 0.000 1.121 89 V CA 1.376 63.658 62.300 -0.029 0.000 1.142 89 V CB -0.900 30.915 31.823 -0.013 0.000 0.730 89 V HN 0.621 nan 8.190 nan 0.000 0.503 90 E N 1.366 121.518 120.200 -0.079 0.000 2.051 90 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 90 E C 2.309 178.858 176.600 -0.086 0.000 0.991 90 E CA 1.657 58.001 56.400 -0.093 0.000 0.799 90 E CB -0.448 29.156 29.700 -0.160 0.000 0.748 90 E HN 0.632 nan 8.360 nan 0.000 0.449 91 R N 0.292 120.726 120.500 -0.111 0.000 2.119 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 91 R C 2.362 178.639 176.300 -0.037 0.000 1.146 91 R CA 1.819 57.874 56.100 -0.075 0.000 0.962 91 R CB -0.322 29.935 30.300 -0.072 0.000 0.863 91 R HN 0.121 nan 8.270 nan 0.000 0.442 92 R N 0.223 120.705 120.500 -0.031 0.000 2.081 92 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 92 R C 2.208 178.502 176.300 -0.010 0.000 1.131 92 R CA 1.402 57.493 56.100 -0.015 0.000 0.960 92 R CB -0.218 30.076 30.300 -0.011 0.000 0.856 92 R HN -0.011 nan 8.270 nan 0.000 0.436 93 K N 0.972 121.364 120.400 -0.014 0.000 2.103 93 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 93 K C 1.828 178.426 176.600 -0.004 0.000 1.052 93 K CA 1.049 57.332 56.287 -0.007 0.000 0.945 93 K CB -0.185 32.310 32.500 -0.008 0.000 0.722 93 K HN -0.048 nan 8.250 nan 0.000 0.443 94 V N 1.230 121.140 119.914 -0.007 0.000 2.343 94 V HA -0.222 3.897 4.120 -0.000 0.000 0.247 94 V C 2.260 178.358 176.094 0.005 0.000 1.051 94 V CA 1.726 64.026 62.300 0.001 0.000 1.036 94 V CB -0.433 31.390 31.823 -0.000 0.000 0.654 94 V HN 0.264 nan 8.190 nan 0.000 0.451 95 L N -0.708 120.517 121.223 0.003 0.000 2.083 95 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 95 L C 2.671 179.547 176.870 0.010 0.000 1.083 95 L CA 1.312 56.157 54.840 0.008 0.000 0.752 95 L CB -0.600 41.464 42.059 0.007 0.000 0.899 95 L HN 0.216 nan 8.230 nan 0.000 0.433 96 K N -0.180 120.224 120.400 0.007 0.000 2.103 96 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 96 K C 2.087 178.691 176.600 0.008 0.000 1.052 96 K CA 1.200 57.491 56.287 0.007 0.000 0.945 96 K CB -0.223 32.280 32.500 0.005 0.000 0.722 96 K HN 0.317 nan 8.250 nan 0.000 0.443 97 M N 0.470 120.074 119.600 0.007 0.000 2.106 97 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 97 M C 1.861 178.167 176.300 0.010 0.000 1.068 97 M CA 1.589 56.894 55.300 0.008 0.000 1.100 97 M CB -0.329 32.276 32.600 0.008 0.000 1.351 97 M HN 0.016 nan 8.290 nan 0.000 0.404 98 L N -0.934 120.296 121.223 0.012 0.000 2.599 98 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 98 L C 1.308 178.187 176.870 0.016 0.000 1.141 98 L CA 0.270 55.119 54.840 0.015 0.000 0.877 98 L CB -0.383 41.688 42.059 0.020 0.000 1.009 98 L HN 0.624 nan 8.230 nan 0.000 0.447 99 G N 0.032 108.840 108.800 0.014 0.000 2.141 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 99 G C 0.359 175.270 174.900 0.018 0.000 0.982 99 G CA -0.035 45.073 45.100 0.014 0.000 0.662 99 G HN 0.487 nan 8.290 nan 0.000 0.527 100 A N -0.258 122.574 122.820 0.019 0.000 2.407 100 A HA 0.666 4.986 4.320 -0.000 0.000 0.248 100 A C 0.580 178.174 177.584 0.018 0.000 1.082 100 A CA 0.378 52.428 52.037 0.022 0.000 0.785 100 A CB 0.454 19.467 19.000 0.022 0.000 1.020 100 A HN 0.539 nan 8.150 nan 0.000 0.489 128 H N 3.260 122.316 119.070 -0.024 0.000 2.467 128 H HA 0.588 5.144 4.556 -0.000 0.000 0.326 128 H C -0.518 174.796 175.328 -0.023 0.000 1.094 128 H CA -0.362 55.669 56.048 -0.028 0.000 1.253 128 H CB 0.985 30.718 29.762 -0.049 0.000 1.439 128 H HN 0.782 nan 8.280 nan 0.000 0.479 129 M N 5.961 125.251 119.600 -0.518 0.000 2.180 129 M HA 0.081 4.561 4.480 -0.000 0.000 0.358 129 M C 0.309 176.272 176.300 -0.561 0.000 1.233 129 M CA -0.334 54.727 55.300 -0.397 0.000 1.114 129 M CB 0.650 33.117 32.600 -0.222 0.000 1.594 129 M HN 0.707 nan 8.290 nan 0.000 0.467 130 L N 2.885 123.963 121.223 -0.243 0.000 2.209 130 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 130 L C 0.349 177.180 176.870 -0.066 0.000 1.094 130 L CA 0.102 54.873 54.840 -0.116 0.000 0.790 130 L CB -0.236 41.807 42.059 -0.028 0.000 0.932 130 L HN 0.785 nan 8.230 nan 0.000 0.447 131 N N 1.124 119.792 118.700 -0.054 0.000 2.688 131 N HA -0.202 4.538 4.740 -0.000 0.000 0.261 131 N C 0.967 176.484 175.510 0.012 0.000 1.116 131 N CA 0.894 53.950 53.050 0.008 0.000 0.689 131 N CB -0.837 37.657 38.487 0.012 0.000 0.882 131 N HN 0.589 nan 8.380 nan 0.000 0.554 132 Q N -1.022 118.742 119.800 -0.059 0.000 2.234 132 Q HA -0.109 4.230 4.340 -0.000 0.000 0.206 132 Q C 0.975 176.820 176.000 -0.259 0.000 0.980 132 Q CA 1.440 57.121 55.803 -0.204 0.000 0.869 132 Q CB -0.273 28.251 28.738 -0.357 0.000 0.912 132 Q HN 0.542 nan 8.270 nan 0.000 0.436 133 F N 0.978 120.978 119.950 0.084 0.000 2.789 133 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 133 F C 1.324 177.174 175.800 0.083 0.000 1.132 133 F CA 0.517 58.589 58.000 0.120 0.000 1.404 133 F CB 0.420 39.569 39.000 0.249 0.000 1.114 133 F HN 0.117 nan 8.300 nan 0.000 0.584 134 E N -1.564 118.744 120.200 0.180 0.000 2.571 134 E HA 0.043 4.393 4.350 -0.000 0.000 0.222 134 E C 0.203 176.836 176.600 0.054 0.000 0.904 134 E CA -0.167 56.300 56.400 0.112 0.000 1.157 134 E CB 0.206 29.966 29.700 0.101 0.000 1.158 134 E HN -0.011 nan 8.360 nan 0.000 0.540 135 N N 2.947 121.669 118.700 0.036 0.000 2.411 135 N HA 0.043 4.782 4.740 -0.000 0.000 0.259 135 N C -1.650 173.835 175.510 -0.041 0.000 1.103 135 N CA -1.714 51.356 53.050 0.033 0.000 0.954 135 N CB 1.210 39.728 38.487 0.052 0.000 1.085 135 N HN -0.106 nan 8.380 nan 0.000 0.485 136 P HA -0.128 nan 4.420 nan 0.000 0.221 136 P C 0.724 177.521 177.300 -0.837 0.000 1.145 136 P CA 1.137 63.950 63.100 -0.478 0.000 0.795 136 P CB 0.049 31.441 31.700 -0.514 0.000 0.775 137 Y N 0.254 120.320 120.300 -0.391 0.000 2.509 137 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 137 Y C 2.556 178.389 175.900 -0.112 0.000 1.133 137 Y CA 0.928 58.955 58.100 -0.122 0.000 1.283 137 Y CB -0.977 37.570 38.460 0.144 0.000 1.001 137 Y HN -0.006 nan 8.280 nan 0.000 0.555 138 N N 0.407 119.074 118.700 -0.055 0.000 2.058 138 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 138 N C 1.862 177.284 175.510 -0.147 0.000 1.037 138 N CA 1.802 54.798 53.050 -0.090 0.000 0.848 138 N CB -0.542 37.910 38.487 -0.058 0.000 1.021 138 N HN 0.159 nan 8.380 nan 0.000 0.422 139 V N 0.832 120.626 119.914 -0.200 0.000 2.332 139 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 139 V C 2.032 177.983 176.094 -0.238 0.000 1.055 139 V CA 1.485 63.683 62.300 -0.170 0.000 1.038 139 V CB -0.957 30.746 31.823 -0.201 0.000 0.651 139 V HN 0.275 nan 8.190 nan 0.000 0.450 140 Y N 1.478 121.533 120.300 -0.409 0.000 2.207 140 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 140 Y C 2.939 178.337 175.900 -0.836 0.000 1.156 140 Y CA 1.059 58.730 58.100 -0.715 0.000 1.182 140 Y CB -1.590 36.494 38.460 -0.627 0.000 0.979 140 Y HN 0.487 nan 8.280 nan 0.000 0.521 141 S N -0.594 114.563 115.700 -0.905 0.000 2.383 141 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 141 S C 1.716 175.762 174.600 -0.925 0.000 1.030 141 S CA 1.725 58.910 58.200 -1.692 0.000 1.002 141 S CB -0.707 61.635 63.200 -1.430 0.000 0.829 141 S HN 0.544 nan 8.310 nan 0.000 0.467 142 H N 0.625 119.448 119.070 -0.412 0.000 2.448 142 H HA 0.185 4.741 4.556 -0.000 0.000 0.292 142 H C 2.323 177.530 175.328 -0.200 0.000 1.035 142 H CA 1.224 57.125 56.048 -0.246 0.000 1.349 142 H CB -0.382 29.273 29.762 -0.180 0.000 1.425 142 H HN 0.579 nan 8.280 nan 0.000 0.539 143 Q N 0.044 119.746 119.800 -0.164 0.000 2.167 143 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 143 Q C 0.799 176.827 176.000 0.046 0.000 0.970 143 Q CA 1.216 56.929 55.803 -0.150 0.000 0.855 143 Q CB 0.199 28.741 28.738 -0.328 0.000 0.911 143 Q HN 0.227 nan 8.270 nan 0.000 0.438 144 F N -1.662 118.286 119.950 -0.003 0.000 2.720 144 F HA 0.161 4.687 4.527 -0.000 0.000 0.301 144 F C 1.954 177.776 175.800 0.037 0.000 1.103 144 F CA 0.880 58.911 58.000 0.052 0.000 1.291 144 F CB -0.100 39.014 39.000 0.189 0.000 1.086 144 F HN 0.167 nan 8.300 nan 0.000 0.592 145 T N -4.715 109.899 114.554 0.101 0.000 3.272 145 T HA 0.034 4.383 4.350 -0.000 0.000 0.247 145 T C 1.832 176.543 174.700 0.018 0.000 0.990 145 T CA 0.986 63.121 62.100 0.059 0.000 1.213 145 T CB -0.595 68.294 68.868 0.036 0.000 1.124 145 T HN -0.069 nan 8.240 nan 0.000 0.401 146 T N 1.752 116.303 114.554 -0.004 0.000 2.708 146 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 146 T C 2.194 176.872 174.700 -0.037 0.000 1.037 146 T CA 1.517 63.633 62.100 0.026 0.000 1.146 146 T CB -1.126 67.838 68.868 0.161 0.000 0.865 146 T HN 0.585 nan 8.240 nan 0.000 0.435 147 G N 2.424 111.191 108.800 -0.055 0.000 2.433 147 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 147 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 147 G C -0.692 174.160 174.900 -0.079 0.000 1.186 147 G CA 0.567 45.601 45.100 -0.109 0.000 0.779 147 G HN 0.398 nan 8.290 nan 0.000 0.543 148 P HA -0.054 nan 4.420 nan 0.000 0.216 148 P C 1.639 178.898 177.300 -0.068 0.000 1.153 148 P CA 1.400 64.483 63.100 -0.028 0.000 0.858 148 P CB 0.003 31.720 31.700 0.028 0.000 0.789 149 E N -0.573 119.599 120.200 -0.048 0.000 2.033 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 149 E C 2.030 178.568 176.600 -0.102 0.000 1.011 149 E CA 1.149 57.514 56.400 -0.058 0.000 0.815 149 E CB -0.690 28.997 29.700 -0.023 0.000 0.755 149 E HN 0.222 nan 8.360 nan 0.000 0.451 150 I N 0.646 121.154 120.570 -0.105 0.000 2.208 150 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 150 I C 2.500 178.506 176.117 -0.186 0.000 1.097 150 I CA 0.616 61.843 61.300 -0.123 0.000 1.363 150 I CB -0.176 37.736 38.000 -0.146 0.000 1.051 150 I HN 0.151 nan 8.210 nan 0.000 0.413 151 L N 1.088 122.179 121.223 -0.220 0.000 2.012 151 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 151 L C 2.448 178.920 176.870 -0.663 0.000 1.073 151 L CA 1.994 56.629 54.840 -0.342 0.000 0.748 151 L CB -0.613 41.259 42.059 -0.311 0.000 0.891 151 L HN 0.084 nan 8.230 nan 0.000 0.431 152 K N -1.101 118.957 120.400 -0.570 0.000 2.025 152 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 152 K C 2.107 178.456 176.600 -0.419 0.000 1.049 152 K CA 1.547 57.450 56.287 -0.640 0.000 0.933 152 K CB -0.141 32.181 32.500 -0.296 0.000 0.714 152 K HN 0.457 nan 8.250 nan 0.000 0.438 153 Q N -0.617 119.033 119.800 -0.251 0.000 2.226 153 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 153 Q C 1.257 177.154 176.000 -0.172 0.000 0.975 153 Q CA 0.975 56.686 55.803 -0.153 0.000 0.866 153 Q CB 0.080 28.769 28.738 -0.081 0.000 0.915 153 Q HN 0.305 nan 8.270 nan 0.000 0.440 154 M N 0.490 119.942 119.600 -0.247 0.000 2.505 154 M HA 0.014 4.494 4.480 -0.000 0.000 0.230 154 M C -0.542 175.619 176.300 -0.231 0.000 1.153 154 M CA 0.461 55.600 55.300 -0.267 0.000 0.997 154 M CB -0.080 32.356 32.600 -0.274 0.000 1.606 154 M HN 0.102 nan 8.290 nan 0.000 0.481 155 D N 0.447 120.686 120.400 -0.269 0.000 2.772 155 D HA -0.254 4.386 4.640 -0.000 0.000 0.233 155 D C -0.485 175.823 176.300 0.013 0.000 1.143 155 D CA 0.628 54.549 54.000 -0.130 0.000 0.700 155 D CB -1.908 38.889 40.800 -0.004 0.000 1.076 155 D HN 0.539 nan 8.370 nan 0.000 0.430 156 Y N -2.363 117.883 120.300 -0.091 0.000 4.079 156 Y HA -0.318 4.232 4.550 -0.000 0.000 0.223 156 Y C 0.769 176.820 175.900 0.252 0.000 1.155 156 Y CA 1.121 59.154 58.100 -0.111 0.000 1.805 156 Y CB -2.303 35.993 38.460 -0.274 0.000 1.571 156 Y HN 0.333 nan 8.280 nan 0.000 0.654 157 Q N 0.527 120.482 119.800 0.257 0.000 2.397 157 Q HA 0.729 5.069 4.340 -0.000 0.000 0.260 157 Q C -0.741 175.242 176.000 -0.029 0.000 1.002 157 Q CA -0.329 55.592 55.803 0.197 0.000 0.716 157 Q CB 1.675 30.465 28.738 0.088 0.000 1.258 157 Q HN 0.374 nan 8.270 nan 0.000 0.477 158 I N 1.160 121.596 120.570 -0.224 0.000 2.571 158 I HA 0.232 4.401 4.170 -0.000 0.000 0.289 158 I C -0.062 175.756 176.117 -0.500 0.000 1.115 158 I CA -0.482 60.585 61.300 -0.388 0.000 1.045 158 I CB 2.232 40.009 38.000 -0.372 0.000 1.238 158 I HN 0.516 nan 8.210 nan 0.000 0.424 159 D N 4.021 124.270 120.400 -0.253 0.000 2.324 159 D HA 0.251 4.890 4.640 -0.000 0.000 0.212 159 D C 0.459 176.678 176.300 -0.136 0.000 0.984 159 D CA 0.688 54.578 54.000 -0.184 0.000 0.885 159 D CB 1.019 41.769 40.800 -0.084 0.000 0.996 159 D HN 0.547 nan 8.370 nan 0.000 0.505 160 A N 0.191 122.960 122.820 -0.085 0.000 2.549 160 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 160 A C -1.915 175.702 177.584 0.055 0.000 1.061 160 A CA -0.621 51.402 52.037 -0.023 0.000 0.690 160 A CB 1.593 20.578 19.000 -0.024 0.000 1.287 160 A HN 0.015 nan 8.150 nan 0.000 0.402 161 F N 2.213 122.126 119.950 -0.063 0.000 2.467 161 F HA 0.685 5.212 4.527 -0.000 0.000 0.336 161 F C -1.043 174.738 175.800 -0.033 0.000 1.123 161 F CA -0.688 57.287 58.000 -0.041 0.000 0.964 161 F CB 1.881 40.862 39.000 -0.032 0.000 1.136 161 F HN 0.373 nan 8.300 nan 0.000 0.447 162 V N 5.395 124.813 119.914 -0.827 0.000 2.487 162 V HA 0.895 5.015 4.120 -0.000 0.000 0.298 162 V C -0.691 174.927 176.094 -0.793 0.000 1.028 162 V CA -0.549 61.409 62.300 -0.569 0.000 0.860 162 V CB 1.176 32.820 31.823 -0.299 0.000 0.991 162 V HN 1.046 nan 8.190 nan 0.000 0.427 163 A N 3.293 125.796 122.820 -0.528 0.000 2.488 163 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 163 A C 0.035 177.506 177.584 -0.189 0.000 1.045 163 A CA -0.067 51.745 52.037 -0.375 0.000 0.703 163 A CB 1.459 20.257 19.000 -0.338 0.000 1.271 163 A HN 1.170 nan 8.150 nan 0.000 0.400 164 G N 0.131 108.843 108.800 -0.147 0.000 2.554 164 G HA2 0.477 4.437 3.960 -0.000 0.000 0.238 164 G HA3 0.477 4.437 3.960 -0.000 0.000 0.238 164 G C -0.349 174.503 174.900 -0.081 0.000 1.259 164 G CA -0.068 44.969 45.100 -0.106 0.000 0.843 164 G HN 1.083 nan 8.290 nan 0.000 0.582 165 V N 2.268 122.139 119.914 -0.071 0.000 2.347 165 V HA 0.557 4.677 4.120 -0.000 0.000 0.280 165 V C 1.059 177.130 176.094 -0.038 0.000 1.021 165 V CA 0.421 62.689 62.300 -0.052 0.000 0.847 165 V CB 0.955 32.746 31.823 -0.053 0.000 0.990 165 V HN 0.972 nan 8.190 nan 0.000 0.444 166 G N 3.056 111.850 108.800 -0.011 0.000 2.598 166 G HA2 0.008 3.968 3.960 -0.000 0.000 0.225 166 G HA3 0.008 3.968 3.960 -0.000 0.000 0.225 166 G C 1.422 176.387 174.900 0.109 0.000 1.631 166 G CA 0.978 46.101 45.100 0.039 0.000 0.821 166 G HN 0.656 nan 8.290 nan 0.000 0.610 167 T N -2.105 112.466 114.554 0.027 0.000 3.023 167 T HA 0.323 4.673 4.350 -0.000 0.000 0.266 167 T C 1.989 176.728 174.700 0.065 0.000 1.093 167 T CA 1.254 63.364 62.100 0.016 0.000 1.129 167 T CB -0.015 68.711 68.868 -0.236 0.000 0.899 167 T HN 1.698 nan 8.240 nan 0.000 0.491 168 G N 0.275 109.080 108.800 0.009 0.000 2.176 168 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.253 168 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.253 168 G C 1.153 176.036 174.900 -0.029 0.000 0.979 168 G CA 0.152 45.249 45.100 -0.004 0.000 0.641 168 G HN 0.916 nan 8.290 nan 0.000 0.530 169 G N -0.037 108.740 108.800 -0.038 0.000 2.446 169 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 169 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 169 G C 1.681 176.477 174.900 -0.173 0.000 1.168 169 G CA 2.436 47.530 45.100 -0.010 0.000 0.771 169 G HN 0.661 nan 8.290 nan 0.000 0.551 170 T N 0.788 115.058 114.554 -0.474 0.000 2.674 170 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 170 T C 2.291 176.867 174.700 -0.206 0.000 1.039 170 T CA 1.044 62.688 62.100 -0.761 0.000 1.150 170 T CB -0.152 68.430 68.868 -0.476 0.000 0.864 170 T HN 0.223 nan 8.240 nan 0.000 0.427 171 I N 0.693 121.244 120.570 -0.032 0.000 2.394 171 I HA -0.159 4.010 4.170 -0.000 0.000 0.251 171 I C 2.231 178.376 176.117 0.047 0.000 1.136 171 I CA 0.926 62.301 61.300 0.124 0.000 1.425 171 I CB 0.026 38.084 38.000 0.096 0.000 1.079 171 I HN 0.160 nan 8.210 nan 0.000 0.425 172 S N 0.378 116.075 115.700 -0.005 0.000 2.357 172 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 172 S C 1.896 176.487 174.600 -0.014 0.000 1.031 172 S CA 1.155 59.354 58.200 -0.002 0.000 0.982 172 S CB -0.609 62.587 63.200 -0.007 0.000 0.853 172 S HN 0.668 nan 8.310 nan 0.000 0.458 173 G N 1.355 110.139 108.800 -0.028 0.000 2.394 173 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 173 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 173 G C 1.463 176.330 174.900 -0.056 0.000 1.176 173 G CA 0.770 45.855 45.100 -0.025 0.000 0.786 173 G HN 0.388 nan 8.290 nan 0.000 0.533 174 V N 1.750 121.590 119.914 -0.125 0.000 2.295 174 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 174 V C 3.185 179.156 176.094 -0.204 0.000 1.049 174 V CA 2.041 64.172 62.300 -0.281 0.000 1.024 174 V CB -1.150 30.262 31.823 -0.684 0.000 0.648 174 V HN 0.427 nan 8.190 nan 0.000 0.447 175 G N -0.260 108.481 108.800 -0.098 0.000 2.469 175 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.219 175 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.219 175 G C 1.745 176.662 174.900 0.028 0.000 1.150 175 G CA 1.051 46.157 45.100 0.009 0.000 0.763 175 G HN 0.437 nan 8.290 nan 0.000 0.561 176 R N -0.457 120.054 120.500 0.018 0.000 2.091 176 R HA -0.039 4.301 4.340 -0.000 0.000 0.238 176 R C 2.724 179.058 176.300 0.055 0.000 1.136 176 R CA 1.325 57.449 56.100 0.039 0.000 0.959 176 R CB -0.506 29.814 30.300 0.034 0.000 0.856 176 R HN 0.328 nan 8.270 nan 0.000 0.437 177 V N 1.301 121.238 119.914 0.038 0.000 2.307 177 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 177 V C 2.279 178.436 176.094 0.105 0.000 1.045 177 V CA 1.620 63.955 62.300 0.059 0.000 1.024 177 V CB -0.405 31.430 31.823 0.021 0.000 0.651 177 V HN 0.286 nan 8.190 nan 0.000 0.449 178 L N -0.641 120.646 121.223 0.106 0.000 2.093 178 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 178 L C 2.707 179.778 176.870 0.336 0.000 1.085 178 L CA 1.231 56.234 54.840 0.271 0.000 0.755 178 L CB -0.710 41.473 42.059 0.207 0.000 0.904 178 L HN 0.248 nan 8.230 nan 0.000 0.435 179 K N 0.586 121.104 120.400 0.197 0.000 2.057 179 K HA -0.090 4.229 4.320 -0.000 0.000 0.207 179 K C 2.123 178.800 176.600 0.128 0.000 1.049 179 K CA 1.388 57.773 56.287 0.162 0.000 0.931 179 K CB -0.846 31.717 32.500 0.104 0.000 0.714 179 K HN 0.365 nan 8.250 nan 0.000 0.440 180 G N 0.397 109.263 108.800 0.109 0.000 2.440 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 180 G C 1.516 176.444 174.900 0.047 0.000 1.154 180 G CA 0.616 45.760 45.100 0.075 0.000 0.767 180 G HN 0.286 nan 8.290 nan 0.000 0.552 181 F N -0.121 119.782 119.950 -0.078 0.000 2.179 181 F HA 0.279 4.806 4.527 -0.000 0.000 0.292 181 F C 1.941 177.559 175.800 -0.304 0.000 1.089 181 F CA 0.854 58.703 58.000 -0.252 0.000 1.295 181 F CB 0.179 38.917 39.000 -0.437 0.000 1.041 181 F HN 0.095 nan 8.300 nan 0.000 0.487 182 F N -0.027 119.993 119.950 0.116 0.000 2.717 182 F HA 0.359 4.886 4.527 -0.000 0.000 0.295 182 F C 1.813 177.609 175.800 -0.006 0.000 1.117 182 F CA 0.496 58.523 58.000 0.044 0.000 1.361 182 F CB -0.632 38.459 39.000 0.152 0.000 1.112 182 F HN 0.175 nan 8.300 nan 0.000 0.594 183 G N 1.401 110.299 108.800 0.163 0.000 2.611 183 G HA2 -0.443 3.516 3.960 -0.000 0.000 0.301 183 G HA3 -0.443 3.516 3.960 -0.000 0.000 0.301 183 G C 0.907 175.875 174.900 0.112 0.000 1.233 183 G CA 0.831 45.991 45.100 0.099 0.000 0.993 183 G HN 0.281 nan 8.290 nan 0.000 0.553 184 N N 1.841 120.584 118.700 0.073 0.000 2.573 184 N HA 0.098 4.838 4.740 -0.000 0.000 0.187 184 N C 2.133 177.679 175.510 0.060 0.000 1.107 184 N CA 1.592 54.677 53.050 0.057 0.000 0.918 184 N CB -0.494 38.015 38.487 0.036 0.000 0.966 184 N HN 0.869 nan 8.380 nan 0.000 0.448 185 G N -0.573 108.283 108.800 0.094 0.000 2.625 185 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 185 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 185 G C 0.230 175.133 174.900 0.005 0.000 1.132 185 G CA 0.304 45.459 45.100 0.091 0.000 0.782 185 G HN 0.222 nan 8.290 nan 0.000 0.538 186 V N 0.097 120.021 119.914 0.016 0.000 2.789 186 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 186 V C -1.362 174.728 176.094 -0.006 0.000 1.073 186 V CA -1.219 61.026 62.300 -0.092 0.000 0.921 186 V CB 2.245 33.971 31.823 -0.161 0.000 1.009 186 V HN -0.058 nan 8.190 nan 0.000 0.426 187 K N 6.450 126.838 120.400 -0.019 0.000 2.213 187 K HA 0.542 4.861 4.320 -0.000 0.000 0.270 187 K C -0.924 175.700 176.600 0.040 0.000 1.002 187 K CA -0.494 55.799 56.287 0.010 0.000 0.868 187 K CB 1.619 34.115 32.500 -0.007 0.000 1.093 187 K HN 0.475 nan 8.250 nan 0.000 0.454 188 I N 3.901 124.507 120.570 0.059 0.000 2.330 188 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 188 I C -0.128 176.013 176.117 0.040 0.000 1.001 188 I CA -0.907 60.451 61.300 0.097 0.000 1.193 188 I CB 1.300 39.376 38.000 0.126 0.000 1.345 188 I HN 0.098 nan 8.210 nan 0.000 0.461 189 V N 5.909 125.820 119.914 -0.005 0.000 2.378 189 V HA 0.604 4.723 4.120 -0.000 0.000 0.288 189 V C 0.533 176.580 176.094 -0.078 0.000 1.016 189 V CA -0.780 61.492 62.300 -0.047 0.000 0.840 189 V CB 1.584 33.365 31.823 -0.070 0.000 0.994 189 V HN 0.843 nan 8.190 nan 0.000 0.431 190 A N 4.952 127.739 122.820 -0.054 0.000 2.340 190 A HA 0.795 5.115 4.320 -0.000 0.000 0.268 190 A C -0.386 177.148 177.584 -0.083 0.000 1.100 190 A CA -0.340 51.658 52.037 -0.065 0.000 0.803 190 A CB 0.914 19.890 19.000 -0.040 0.000 1.043 190 A HN 0.714 nan 8.150 nan 0.000 0.488 191 V N 2.416 122.271 119.914 -0.097 0.000 2.604 191 V HA 0.625 4.745 4.120 -0.000 0.000 0.305 191 V C -0.136 175.895 176.094 -0.104 0.000 1.043 191 V CA -0.434 61.805 62.300 -0.101 0.000 0.888 191 V CB 1.388 33.142 31.823 -0.116 0.000 0.995 191 V HN 1.123 nan 8.190 nan 0.000 0.429 192 E N 4.389 124.524 120.200 -0.109 0.000 2.433 192 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 192 E C -3.207 173.295 176.600 -0.162 0.000 0.976 192 E CA -2.521 53.795 56.400 -0.140 0.000 0.793 192 E CB 2.507 32.131 29.700 -0.126 0.000 1.311 192 E HN 0.363 nan 8.360 nan 0.000 0.460 193 P HA 0.093 nan 4.420 nan 0.000 0.276 193 P C 0.168 177.379 177.300 -0.148 0.000 1.235 193 P CA 0.122 63.074 63.100 -0.247 0.000 0.772 193 P CB 1.179 32.553 31.700 -0.543 0.000 0.871 194 A N 4.286 127.052 122.820 -0.089 0.000 2.032 194 A HA -0.234 4.085 4.320 -0.000 0.000 0.221 194 A C 1.801 179.360 177.584 -0.041 0.000 1.165 194 A CA 1.621 53.625 52.037 -0.056 0.000 0.645 194 A CB -0.925 18.052 19.000 -0.038 0.000 0.807 194 A HN 0.504 nan 8.150 nan 0.000 0.453 195 K N -1.024 119.357 120.400 -0.033 0.000 2.432 195 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 195 K C 0.410 177.016 176.600 0.010 0.000 1.038 195 K CA 0.820 57.111 56.287 0.007 0.000 0.986 195 K CB 0.115 32.653 32.500 0.063 0.000 0.782 195 K HN 0.274 nan 8.250 nan 0.000 0.485 196 S N 1.088 116.761 115.700 -0.044 0.000 2.486 196 S HA 0.198 4.667 4.470 -0.000 0.000 0.144 196 S C -2.767 171.791 174.600 -0.070 0.000 1.542 196 S CA -1.088 57.093 58.200 -0.032 0.000 1.262 196 S CB 0.697 63.902 63.200 0.009 0.000 1.462 196 S HN -0.059 nan 8.310 nan 0.000 0.381 197 P HA 0.224 nan 4.420 nan 0.000 0.214 197 P C 1.011 178.287 177.300 -0.041 0.000 1.826 197 P CA -0.149 62.918 63.100 -0.055 0.000 0.977 197 P CB 0.591 32.266 31.700 -0.043 0.000 1.930 198 V N 1.241 121.128 119.914 -0.045 0.000 2.358 198 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 198 V C 2.479 178.556 176.094 -0.027 0.000 1.047 198 V CA 1.637 63.920 62.300 -0.029 0.000 1.035 198 V CB -0.766 31.039 31.823 -0.030 0.000 0.658 198 V HN 0.259 nan 8.190 nan 0.000 0.452 199 L N -0.196 121.002 121.223 -0.041 0.000 2.275 199 L HA -0.079 4.260 4.340 -0.000 0.000 0.215 199 L C 2.270 179.126 176.870 -0.024 0.000 1.119 199 L CA 1.100 55.921 54.840 -0.031 0.000 0.790 199 L CB -0.518 41.517 42.059 -0.041 0.000 0.919 199 L HN 0.280 nan 8.230 nan 0.000 0.443 200 S N -0.316 115.367 115.700 -0.028 0.000 2.562 200 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 200 S C 1.522 176.113 174.600 -0.015 0.000 0.975 200 S CA 0.752 58.938 58.200 -0.023 0.000 0.918 200 S CB 0.347 63.530 63.200 -0.028 0.000 0.772 200 S HN 0.663 nan 8.310 nan 0.000 0.531 201 G N 0.872 109.665 108.800 -0.012 0.000 2.159 201 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.227 201 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.227 201 G C 0.302 175.198 174.900 -0.005 0.000 0.986 201 G CA -0.251 44.846 45.100 -0.006 0.000 0.651 201 G HN 0.789 nan 8.290 nan 0.000 0.523 202 G N -1.198 107.596 108.800 -0.009 0.000 2.532 202 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 202 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 202 G C -0.162 174.736 174.900 -0.003 0.000 1.349 202 G CA -0.332 44.764 45.100 -0.008 0.000 1.038 202 G HN 0.261 nan 8.290 nan 0.000 0.518 203 Q N 0.407 120.207 119.800 0.000 0.000 2.222 203 Q HA 0.360 4.700 4.340 -0.000 0.000 0.252 203 Q C -2.147 173.860 176.000 0.011 0.000 0.926 203 Q CA -1.689 54.119 55.803 0.007 0.000 0.899 203 Q CB 1.842 30.585 28.738 0.008 0.000 1.250 203 Q HN 0.326 nan 8.270 nan 0.000 0.441 204 P HA 0.346 nan 4.420 nan 0.000 0.272 204 P C -0.444 176.881 177.300 0.041 0.000 1.230 204 P CA -0.059 63.061 63.100 0.035 0.000 0.788 204 P CB 0.833 32.562 31.700 0.048 0.000 0.949 205 G N 0.392 109.232 108.800 0.066 0.000 2.576 205 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 205 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 205 G C -1.571 173.392 174.900 0.105 0.000 1.442 205 G CA -0.826 44.314 45.100 0.066 0.000 0.792 205 G HN 0.227 nan 8.290 nan 0.000 0.491 206 K N 0.378 120.815 120.400 0.062 0.000 2.326 206 K HA 0.587 4.907 4.320 -0.000 0.000 0.275 206 K C 0.070 176.718 176.600 0.080 0.000 1.018 206 K CA -0.205 56.098 56.287 0.026 0.000 0.962 206 K CB 0.797 33.292 32.500 -0.009 0.000 0.953 206 K HN 0.878 nan 8.250 nan 0.000 0.475 207 H N -1.746 117.333 119.070 0.016 0.000 2.990 207 H HA 0.658 5.214 4.556 -0.000 0.000 0.336 207 H C -0.787 174.568 175.328 0.045 0.000 1.306 207 H CA -1.059 55.002 56.048 0.022 0.000 1.118 207 H CB 1.377 31.149 29.762 0.017 0.000 1.856 207 H HN 0.390 nan 8.280 nan 0.000 0.538 208 A N 0.934 123.857 122.820 0.172 0.000 2.470 208 A HA 0.306 4.626 4.320 -0.000 0.000 0.251 208 A C 0.129 177.899 177.584 0.310 0.000 1.245 208 A CA -0.337 51.802 52.037 0.170 0.000 0.932 208 A CB -0.373 18.718 19.000 0.151 0.000 1.037 208 A HN 0.559 nan 8.150 nan 0.000 0.522 209 I N 2.046 122.886 120.570 0.450 0.000 2.227 209 I HA 0.031 4.201 4.170 -0.000 0.000 0.297 209 I C -0.073 176.175 176.117 0.218 0.000 1.173 209 I CA -0.122 61.331 61.300 0.256 0.000 1.356 209 I CB -0.111 37.976 38.000 0.144 0.000 1.485 209 I HN 0.331 nan 8.210 nan 0.000 0.604 210 Q N 4.157 124.022 119.800 0.107 0.000 2.283 210 Q HA 0.108 4.448 4.340 -0.000 0.000 0.301 210 Q C 1.283 177.346 176.000 0.105 0.000 1.063 210 Q CA 0.952 56.825 55.803 0.118 0.000 0.952 210 Q CB 0.573 29.427 28.738 0.193 0.000 1.166 210 Q HN 0.969 nan 8.270 nan 0.000 0.381 211 G N 2.170 111.041 108.800 0.119 0.000 2.232 211 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 211 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 211 G C 0.149 175.093 174.900 0.074 0.000 0.996 211 G CA 0.125 45.279 45.100 0.090 0.000 0.626 211 G HN 0.706 nan 8.290 nan 0.000 0.509 212 I N -3.291 117.335 120.570 0.093 0.000 3.206 212 I HA 0.803 4.973 4.170 -0.000 0.000 0.313 212 I C 0.981 177.153 176.117 0.092 0.000 1.103 212 I CA -0.710 60.618 61.300 0.046 0.000 0.985 212 I CB 1.953 39.934 38.000 -0.033 0.000 1.240 212 I HN 1.614 nan 8.210 nan 0.000 0.464 213 G N 1.747 110.528 108.800 -0.031 0.000 2.385 213 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.294 213 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.294 213 G C 0.573 175.525 174.900 0.086 0.000 1.070 213 G CA 0.255 45.315 45.100 -0.066 0.000 1.172 213 G HN 1.396 nan 8.290 nan 0.000 0.516 214 A N -0.107 122.652 122.820 -0.103 0.000 2.121 214 A HA 0.487 4.807 4.320 -0.000 0.000 0.218 214 A C 2.780 180.243 177.584 -0.202 0.000 1.154 214 A CA 2.038 53.944 52.037 -0.219 0.000 0.679 214 A CB -0.306 18.316 19.000 -0.631 0.000 0.795 214 A HN 2.733 nan 8.150 nan 0.000 0.458 215 G N -2.402 106.298 108.800 -0.166 0.000 2.157 215 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 215 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 215 G C 0.069 175.009 174.900 0.067 0.000 0.982 215 G CA 0.444 45.539 45.100 -0.008 0.000 0.650 215 G HN 1.502 nan 8.290 nan 0.000 0.527 216 F N -1.956 117.950 119.950 -0.073 0.000 2.685 216 F HA 0.789 5.315 4.527 -0.000 0.000 0.315 216 F C -0.379 175.381 175.800 -0.066 0.000 1.126 216 F CA -1.940 56.010 58.000 -0.083 0.000 0.950 216 F CB 1.165 40.087 39.000 -0.130 0.000 1.360 216 F HN 0.124 nan 8.300 nan 0.000 0.469 217 V N 2.381 122.389 119.914 0.157 0.000 2.368 217 V HA 0.368 4.488 4.120 -0.000 0.000 0.266 217 V C -2.168 174.052 176.094 0.210 0.000 1.045 217 V CA -1.575 60.769 62.300 0.072 0.000 0.899 217 V CB 0.400 32.266 31.823 0.071 0.000 1.006 217 V HN 0.559 nan 8.190 nan 0.000 0.470 218 P HA 0.083 nan 4.420 nan 0.000 0.266 218 P C 0.882 178.313 177.300 0.219 0.000 1.195 218 P CA -0.203 63.080 63.100 0.305 0.000 0.768 218 P CB 0.756 32.646 31.700 0.317 0.000 0.838 219 K N 3.092 123.627 120.400 0.226 0.000 2.063 219 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 219 K C 1.548 178.208 176.600 0.099 0.000 1.048 219 K CA 1.635 58.003 56.287 0.134 0.000 0.928 219 K CB -0.367 32.202 32.500 0.116 0.000 0.713 219 K HN 0.574 nan 8.250 nan 0.000 0.442 220 I N -0.090 120.543 120.570 0.105 0.000 3.176 220 I HA -0.036 4.134 4.170 -0.000 0.000 0.275 220 I C 0.623 176.763 176.117 0.038 0.000 1.298 220 I CA -0.189 61.140 61.300 0.049 0.000 1.445 220 I CB -0.279 37.733 38.000 0.019 0.000 1.075 220 I HN -0.072 nan 8.210 nan 0.000 0.482 221 L N 3.043 124.301 121.223 0.058 0.000 2.562 221 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 221 L C -0.041 176.847 176.870 0.031 0.000 1.167 221 L CA 0.644 55.508 54.840 0.039 0.000 0.917 221 L CB -0.145 41.939 42.059 0.041 0.000 1.187 221 L HN 0.133 nan 8.230 nan 0.000 0.482 222 D N 4.817 125.231 120.400 0.023 0.000 2.453 222 D HA 0.094 4.734 4.640 -0.000 0.000 0.223 222 D C 0.872 177.188 176.300 0.027 0.000 1.183 222 D CA -0.100 53.915 54.000 0.025 0.000 0.933 222 D CB 0.491 41.306 40.800 0.024 0.000 1.038 222 D HN 0.465 nan 8.370 nan 0.000 0.513 223 R N 1.447 121.964 120.500 0.027 0.000 2.280 223 R HA -0.062 4.278 4.340 -0.000 0.000 0.207 223 R C 1.798 178.113 176.300 0.026 0.000 1.043 223 R CA 0.440 56.554 56.100 0.024 0.000 1.006 223 R CB -0.233 30.080 30.300 0.022 0.000 0.885 223 R HN 0.424 nan 8.270 nan 0.000 0.467 224 S N 0.266 115.983 115.700 0.028 0.000 2.481 224 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 224 S C 1.818 176.438 174.600 0.034 0.000 0.996 224 S CA 0.870 59.087 58.200 0.030 0.000 0.942 224 S CB -0.159 63.059 63.200 0.030 0.000 0.768 224 S HN 0.188 nan 8.310 nan 0.000 0.520 225 V N -1.710 118.227 119.914 0.038 0.000 3.578 225 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 225 V C 0.234 176.359 176.094 0.052 0.000 1.376 225 V CA -0.536 61.792 62.300 0.048 0.000 1.083 225 V CB -0.744 31.109 31.823 0.051 0.000 0.911 225 V HN 0.421 nan 8.190 nan 0.000 0.433 226 I N 1.345 121.940 120.570 0.041 0.000 2.377 226 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 226 I C 0.537 176.670 176.117 0.027 0.000 0.987 226 I CA -0.336 60.986 61.300 0.037 0.000 1.185 226 I CB 1.759 39.775 38.000 0.026 0.000 1.341 226 I HN 0.038 nan 8.210 nan 0.000 0.455 227 D N 4.223 124.638 120.400 0.025 0.000 2.277 227 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 227 D C 0.346 176.649 176.300 0.005 0.000 0.970 227 D CA 0.866 54.876 54.000 0.016 0.000 0.874 227 D CB 0.744 41.554 40.800 0.018 0.000 0.982 227 D HN 0.751 nan 8.370 nan 0.000 0.504 228 E N -0.790 119.409 120.200 -0.001 0.000 2.429 228 E HA 0.450 4.799 4.350 -0.000 0.000 0.280 228 E C -1.616 174.972 176.600 -0.020 0.000 1.068 228 E CA -0.873 55.520 56.400 -0.011 0.000 0.837 228 E CB 1.782 31.474 29.700 -0.014 0.000 1.357 228 E HN -0.276 nan 8.360 nan 0.000 0.455 229 V N 1.624 121.522 119.914 -0.026 0.000 2.540 229 V HA 0.527 4.646 4.120 -0.000 0.000 0.302 229 V C -0.334 175.735 176.094 -0.041 0.000 1.035 229 V CA -0.617 61.661 62.300 -0.037 0.000 0.873 229 V CB 1.384 33.186 31.823 -0.036 0.000 0.992 229 V HN 0.611 nan 8.190 nan 0.000 0.428 230 I N 3.443 123.982 120.570 -0.053 0.000 2.509 230 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 230 I C 0.355 176.434 176.117 -0.063 0.000 1.020 230 I CA -0.309 60.959 61.300 -0.054 0.000 1.088 230 I CB 2.689 40.654 38.000 -0.058 0.000 1.267 230 I HN 0.793 nan 8.210 nan 0.000 0.430 231 T N 2.971 117.490 114.554 -0.058 0.000 2.934 231 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 231 T C -0.491 174.173 174.700 -0.062 0.000 1.005 231 T CA -0.681 61.380 62.100 -0.065 0.000 1.041 231 T CB 1.940 70.772 68.868 -0.058 0.000 1.042 231 T HN 0.229 nan 8.240 nan 0.000 0.505 232 V N 1.606 121.479 119.914 -0.067 0.000 2.789 232 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 232 V C -0.097 175.972 176.094 -0.041 0.000 1.073 232 V CA -1.006 61.261 62.300 -0.054 0.000 0.921 232 V CB 1.966 33.753 31.823 -0.060 0.000 1.009 232 V HN 0.984 nan 8.190 nan 0.000 0.426 233 E N 1.969 122.155 120.200 -0.024 0.000 2.349 233 E HA 0.177 4.527 4.350 -0.000 0.000 0.265 233 E C -0.141 176.476 176.600 0.029 0.000 1.064 233 E CA -0.561 55.836 56.400 -0.006 0.000 0.886 233 E CB 1.234 30.928 29.700 -0.011 0.000 1.036 233 E HN 0.622 nan 8.360 nan 0.000 0.413 234 D N 1.544 121.975 120.400 0.051 0.000 2.116 234 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 234 D C 1.435 177.827 176.300 0.154 0.000 0.998 234 D CA 1.301 55.375 54.000 0.123 0.000 0.836 234 D CB 0.142 40.982 40.800 0.065 0.000 0.951 234 D HN 0.372 nan 8.370 nan 0.000 0.449 235 E N 0.593 120.818 120.200 0.041 0.000 2.150 235 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 235 E C 2.021 178.662 176.600 0.067 0.000 0.985 235 E CA 0.447 56.867 56.400 0.033 0.000 0.814 235 E CB -0.181 29.505 29.700 -0.024 0.000 0.752 235 E HN 0.483 nan 8.360 nan 0.000 0.466 236 E N 0.518 120.739 120.200 0.034 0.000 2.070 236 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 236 E C 1.973 178.584 176.600 0.018 0.000 1.004 236 E CA 1.273 57.676 56.400 0.006 0.000 0.805 236 E CB -0.069 29.622 29.700 -0.015 0.000 0.744 236 E HN 0.214 nan 8.360 nan 0.000 0.451 237 A N 0.260 123.109 122.820 0.049 0.000 1.873 237 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 237 A C 1.887 179.451 177.584 -0.033 0.000 1.186 237 A CA 1.306 53.339 52.037 -0.006 0.000 0.616 237 A CB -0.798 18.195 19.000 -0.013 0.000 0.823 237 A HN 0.265 nan 8.150 nan 0.000 0.442 238 Y N -0.193 120.075 120.300 -0.053 0.000 2.145 238 Y HA -0.092 4.457 4.550 -0.000 0.000 0.286 238 Y C 3.167 179.049 175.900 -0.030 0.000 1.145 238 Y CA 2.100 60.171 58.100 -0.048 0.000 1.148 238 Y CB -0.895 37.543 38.460 -0.036 0.000 0.981 238 Y HN 0.492 nan 8.280 nan 0.000 0.507 239 E N -0.049 120.227 120.200 0.126 0.000 2.097 239 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 239 E C 2.004 178.626 176.600 0.037 0.000 1.000 239 E CA 2.014 58.445 56.400 0.051 0.000 0.804 239 E CB -0.917 28.776 29.700 -0.012 0.000 0.740 239 E HN 0.443 nan 8.360 nan 0.000 0.454 240 M N 0.368 119.973 119.600 0.009 0.000 2.200 240 M HA 0.293 4.772 4.480 -0.000 0.000 0.265 240 M C 2.478 178.808 176.300 0.051 0.000 1.066 240 M CA 1.565 56.883 55.300 0.029 0.000 1.127 240 M CB -0.312 32.281 32.600 -0.012 0.000 1.379 240 M HN 0.357 nan 8.290 nan 0.000 0.420 241 A N 0.161 122.968 122.820 -0.022 0.000 1.933 241 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 241 A C 2.265 179.851 177.584 0.004 0.000 1.175 241 A CA 1.802 53.807 52.037 -0.054 0.000 0.628 241 A CB -0.615 18.277 19.000 -0.179 0.000 0.814 241 A HN 0.591 nan 8.150 nan 0.000 0.444 242 R N -2.491 118.035 120.500 0.044 0.000 2.090 242 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 242 R C 2.078 178.449 176.300 0.119 0.000 1.110 242 R CA 1.394 57.538 56.100 0.074 0.000 0.973 242 R CB -0.439 29.917 30.300 0.092 0.000 0.869 242 R HN 0.613 nan 8.270 nan 0.000 0.440 243 Y N 1.546 121.837 120.300 -0.015 0.000 2.181 243 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 243 Y C 1.988 177.875 175.900 -0.021 0.000 1.146 243 Y CA 1.187 59.277 58.100 -0.016 0.000 1.164 243 Y CB -0.239 38.209 38.460 -0.019 0.000 0.982 243 Y HN -0.060 nan 8.280 nan 0.000 0.515 244 L N -1.054 120.207 121.223 0.064 0.000 2.046 244 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 244 L C 2.670 179.511 176.870 -0.048 0.000 1.077 244 L CA 1.293 56.123 54.840 -0.016 0.000 0.747 244 L CB -0.842 41.219 42.059 0.004 0.000 0.896 244 L HN 0.230 nan 8.230 nan 0.000 0.432 245 A N 0.420 123.227 122.820 -0.022 0.000 1.898 245 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 245 A C 2.511 180.067 177.584 -0.047 0.000 1.181 245 A CA 2.019 54.043 52.037 -0.021 0.000 0.620 245 A CB -0.456 18.546 19.000 0.003 0.000 0.819 245 A HN 0.365 nan 8.150 nan 0.000 0.442 246 K N -0.784 119.577 120.400 -0.066 0.000 2.167 246 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 246 K C 1.621 178.125 176.600 -0.159 0.000 1.052 246 K CA 1.394 57.627 56.287 -0.090 0.000 0.956 246 K CB -0.337 32.124 32.500 -0.064 0.000 0.735 246 K HN 0.445 nan 8.250 nan 0.000 0.451 247 K N 0.026 120.268 120.400 -0.263 0.000 2.276 247 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 247 K C 1.792 178.277 176.600 -0.191 0.000 1.052 247 K CA 0.837 56.939 56.287 -0.309 0.000 0.984 247 K CB 0.425 32.571 32.500 -0.590 0.000 0.836 247 K HN 0.392 nan 8.250 nan 0.000 0.490 248 E N -0.365 119.744 120.200 -0.151 0.000 2.473 248 E HA 0.102 4.452 4.350 -0.000 0.000 0.204 248 E C 0.597 177.157 176.600 -0.066 0.000 0.994 248 E CA 0.371 56.712 56.400 -0.098 0.000 0.945 248 E CB 0.802 30.452 29.700 -0.083 0.000 0.990 248 E HN 0.377 nan 8.360 nan 0.000 0.493 249 G N 2.099 110.862 108.800 -0.061 0.000 2.179 249 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 249 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 249 G C 0.127 175.015 174.900 -0.021 0.000 1.010 249 G CA 0.331 45.410 45.100 -0.036 0.000 0.736 249 G HN 0.192 nan 8.290 nan 0.000 0.513 250 L N 0.436 121.646 121.223 -0.021 0.000 2.262 250 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 250 L C 0.931 177.808 176.870 0.011 0.000 1.035 250 L CA -0.786 54.051 54.840 -0.004 0.000 0.820 250 L CB 1.263 43.317 42.059 -0.008 0.000 1.204 250 L HN 0.042 nan 8.230 nan 0.000 0.424 251 L N 5.838 127.079 121.223 0.030 0.000 2.384 251 L HA 0.185 4.525 4.340 -0.000 0.000 0.258 251 L C 0.154 177.074 176.870 0.084 0.000 1.266 251 L CA -0.340 54.534 54.840 0.057 0.000 1.162 251 L CB -0.216 41.888 42.059 0.074 0.000 1.375 251 L HN 0.429 nan 8.230 nan 0.000 0.420 252 V N -1.118 118.824 119.914 0.047 0.000 2.881 252 V HA 0.919 5.039 4.120 -0.000 0.000 0.316 252 V C 0.609 176.690 176.094 -0.022 0.000 1.070 252 V CA -0.567 61.755 62.300 0.036 0.000 0.976 252 V CB 1.469 33.297 31.823 0.008 0.000 1.038 252 V HN 0.392 nan 8.190 nan 0.000 0.446 253 G N 0.332 109.099 108.800 -0.055 0.000 2.525 253 G HA2 0.453 4.413 3.960 -0.000 0.000 0.287 253 G HA3 0.453 4.413 3.960 -0.000 0.000 0.287 253 G C 0.542 175.173 174.900 -0.448 0.000 1.350 253 G CA -0.487 44.442 45.100 -0.286 0.000 1.039 253 G HN 0.846 nan 8.290 nan 0.000 0.513 254 I N 0.281 120.365 120.570 -0.809 0.000 2.252 254 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 254 I C 3.016 178.901 176.117 -0.387 0.000 1.102 254 I CA 1.799 62.685 61.300 -0.690 0.000 1.385 254 I CB -0.175 37.290 38.000 -0.892 0.000 1.064 254 I HN 0.513 nan 8.210 nan 0.000 0.414 255 S N -0.255 115.277 115.700 -0.281 0.000 2.447 255 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 255 S C 2.005 176.531 174.600 -0.124 0.000 1.006 255 S CA 1.211 59.321 58.200 -0.150 0.000 0.957 255 S CB -0.408 62.743 63.200 -0.081 0.000 0.773 255 S HN 0.335 nan 8.310 nan 0.000 0.507 256 S N 1.868 117.492 115.700 -0.127 0.000 2.368 256 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 256 S C 2.171 176.715 174.600 -0.093 0.000 1.029 256 S CA 0.971 59.118 58.200 -0.088 0.000 0.988 256 S CB -1.131 62.031 63.200 -0.063 0.000 0.838 256 S HN 0.746 nan 8.310 nan 0.000 0.462 257 G N 1.707 110.431 108.800 -0.127 0.000 2.446 257 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 257 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 257 G C 1.592 176.438 174.900 -0.089 0.000 1.168 257 G CA 1.008 46.045 45.100 -0.104 0.000 0.771 257 G HN 0.574 nan 8.290 nan 0.000 0.551 258 A N 1.222 123.977 122.820 -0.107 0.000 1.883 258 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 258 A C 2.316 179.847 177.584 -0.089 0.000 1.186 258 A CA 2.123 54.106 52.037 -0.089 0.000 0.624 258 A CB -0.549 18.395 19.000 -0.093 0.000 0.822 258 A HN 0.362 nan 8.150 nan 0.000 0.444 259 N N -0.023 118.619 118.700 -0.096 0.000 2.084 259 N HA -0.115 4.624 4.740 -0.000 0.000 0.190 259 N C 1.667 177.121 175.510 -0.093 0.000 1.030 259 N CA 1.640 54.625 53.050 -0.108 0.000 0.849 259 N CB -0.594 37.826 38.487 -0.113 0.000 1.012 259 N HN 0.252 nan 8.380 nan 0.000 0.423 260 V N 1.292 121.164 119.914 -0.069 0.000 2.427 260 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 260 V C 2.352 178.419 176.094 -0.045 0.000 1.051 260 V CA 1.600 63.872 62.300 -0.047 0.000 1.048 260 V CB -0.992 30.817 31.823 -0.024 0.000 0.666 260 V HN 0.283 nan 8.190 nan 0.000 0.456 261 A N 0.319 123.109 122.820 -0.050 0.000 1.883 261 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 261 A C 2.450 180.001 177.584 -0.056 0.000 1.186 261 A CA 2.395 54.401 52.037 -0.051 0.000 0.624 261 A CB -0.890 18.078 19.000 -0.053 0.000 0.822 261 A HN 0.578 nan 8.150 nan 0.000 0.444 262 A N -0.303 122.477 122.820 -0.067 0.000 1.902 262 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 262 A C 2.522 180.064 177.584 -0.070 0.000 1.181 262 A CA 2.219 54.213 52.037 -0.073 0.000 0.623 262 A CB -1.062 17.884 19.000 -0.091 0.000 0.818 262 A HN 1.140 nan 8.150 nan 0.000 0.443 263 A N -0.648 122.128 122.820 -0.074 0.000 1.933 263 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 263 A C 2.109 179.671 177.584 -0.037 0.000 1.175 263 A CA 1.700 53.700 52.037 -0.062 0.000 0.628 263 A CB -0.587 18.378 19.000 -0.059 0.000 0.814 263 A HN 0.642 nan 8.150 nan 0.000 0.444 264 L N -0.050 121.152 121.223 -0.034 0.000 2.012 264 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 264 L C 2.218 179.072 176.870 -0.027 0.000 1.073 264 L CA 2.329 57.154 54.840 -0.025 0.000 0.748 264 L CB -0.537 41.506 42.059 -0.026 0.000 0.891 264 L HN 0.357 nan 8.230 nan 0.000 0.431 265 K N -1.354 119.025 120.400 -0.035 0.000 2.097 265 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 265 K C 1.939 178.522 176.600 -0.029 0.000 1.049 265 K CA 1.452 57.719 56.287 -0.033 0.000 0.933 265 K CB -0.287 32.190 32.500 -0.038 0.000 0.717 265 K HN 0.246 nan 8.250 nan 0.000 0.442 266 V N 1.337 121.231 119.914 -0.033 0.000 2.261 266 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 266 V C 2.345 178.429 176.094 -0.017 0.000 1.047 266 V CA 2.100 64.383 62.300 -0.029 0.000 1.015 266 V CB -0.677 31.122 31.823 -0.041 0.000 0.642 266 V HN 0.369 nan 8.190 nan 0.000 0.446 267 A N -0.905 121.908 122.820 -0.011 0.000 1.933 267 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 267 A C 2.156 179.739 177.584 -0.001 0.000 1.175 267 A CA 2.002 54.040 52.037 0.002 0.000 0.628 267 A CB -0.522 18.484 19.000 0.010 0.000 0.814 267 A HN 0.640 nan 8.150 nan 0.000 0.444 268 Q N -0.502 119.293 119.800 -0.007 0.000 2.170 268 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 268 Q C 1.758 177.753 176.000 -0.007 0.000 0.976 268 Q CA 1.509 57.308 55.803 -0.008 0.000 0.858 268 Q CB -0.137 28.593 28.738 -0.013 0.000 0.907 268 Q HN 0.632 nan 8.270 nan 0.000 0.433 269 K N -0.023 120.371 120.400 -0.009 0.000 2.432 269 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 269 K C 1.535 178.132 176.600 -0.005 0.000 1.038 269 K CA 0.492 56.773 56.287 -0.009 0.000 0.986 269 K CB 0.317 32.810 32.500 -0.012 0.000 0.782 269 K HN 0.194 nan 8.250 nan 0.000 0.485 270 L N -0.539 120.682 121.223 -0.003 0.000 2.515 270 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 270 L C 0.870 177.743 176.870 0.005 0.000 1.079 270 L CA 0.029 54.869 54.840 0.000 0.000 0.857 270 L CB 0.233 42.292 42.059 -0.000 0.000 1.050 270 L HN 0.287 nan 8.230 nan 0.000 0.476 271 G N 0.160 108.964 108.800 0.007 0.000 2.728 271 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.294 271 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.294 271 G C -2.139 172.771 174.900 0.016 0.000 1.342 271 G CA -0.438 44.668 45.100 0.009 0.000 0.866 271 G HN -0.038 nan 8.290 nan 0.000 0.534 272 P HA -0.038 nan 4.420 nan 0.000 0.218 272 P C 0.982 178.300 177.300 0.030 0.000 1.152 272 P CA 2.134 65.246 63.100 0.020 0.000 0.857 272 P CB 0.100 31.811 31.700 0.018 0.000 0.787 273 D N -2.271 118.150 120.400 0.034 0.000 2.479 273 D HA 0.253 4.893 4.640 -0.000 0.000 0.218 273 D C 0.087 176.420 176.300 0.056 0.000 1.177 273 D CA -0.352 53.676 54.000 0.047 0.000 0.830 273 D CB -0.244 40.580 40.800 0.039 0.000 1.014 273 D HN -0.041 nan 8.370 nan 0.000 0.503 274 A N 0.550 123.401 122.820 0.050 0.000 2.483 274 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 274 A C 0.180 177.820 177.584 0.094 0.000 1.070 274 A CA 0.089 52.154 52.037 0.047 0.000 0.770 274 A CB 0.301 19.320 19.000 0.032 0.000 1.008 274 A HN 0.205 nan 8.150 nan 0.000 0.497 275 R N 1.232 121.769 120.500 0.063 0.000 2.320 275 R HA 0.491 4.831 4.340 -0.000 0.000 0.319 275 R C -1.589 174.737 176.300 0.045 0.000 0.969 275 R CA -0.347 55.807 56.100 0.090 0.000 0.857 275 R CB 1.797 32.032 30.300 -0.109 0.000 1.160 275 R HN 0.431 nan 8.270 nan 0.000 0.491 276 V N 4.487 124.503 119.914 0.170 0.000 2.378 276 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 276 V C -0.143 176.053 176.094 0.170 0.000 1.016 276 V CA -0.819 61.543 62.300 0.103 0.000 0.840 276 V CB 1.862 33.722 31.823 0.062 0.000 0.994 276 V HN 0.407 nan 8.190 nan 0.000 0.431 277 V N 4.193 124.181 119.914 0.123 0.000 2.472 277 V HA 0.736 4.856 4.120 -0.000 0.000 0.290 277 V C 0.282 176.409 176.094 0.056 0.000 1.037 277 V CA -0.015 62.396 62.300 0.185 0.000 0.908 277 V CB 1.823 33.805 31.823 0.265 0.000 0.985 277 V HN 0.949 nan 8.190 nan 0.000 0.454 278 T N 2.959 117.535 114.554 0.036 0.000 2.696 278 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 278 T C -1.465 173.247 174.700 0.020 0.000 1.095 278 T CA -0.309 61.710 62.100 -0.135 0.000 1.026 278 T CB 1.990 70.751 68.868 -0.180 0.000 1.390 278 T HN 0.351 nan 8.240 nan 0.000 0.513 279 V N 1.396 121.292 119.914 -0.030 0.000 2.680 279 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 279 V C -0.026 176.071 176.094 0.005 0.000 1.052 279 V CA -0.898 61.426 62.300 0.041 0.000 0.908 279 V CB 1.526 33.395 31.823 0.076 0.000 1.001 279 V HN 1.067 nan 8.190 nan 0.000 0.431 280 A N 5.235 128.072 122.820 0.028 0.000 2.540 280 A HA 0.655 4.974 4.320 -0.000 0.000 0.340 280 A C -1.892 175.715 177.584 0.039 0.000 1.424 280 A CA -1.388 50.660 52.037 0.019 0.000 0.940 280 A CB 0.563 19.579 19.000 0.026 0.000 1.149 280 A HN 0.659 nan 8.150 nan 0.000 0.505 281 P HA -0.099 nan 4.420 nan 0.000 0.218 281 P C 0.128 177.475 177.300 0.079 0.000 1.148 281 P CA 1.934 65.063 63.100 0.049 0.000 0.822 281 P CB 0.204 31.922 31.700 0.029 0.000 0.784 282 D N -3.418 117.036 120.400 0.089 0.000 2.946 282 D HA 0.162 4.801 4.640 -0.000 0.000 0.337 282 D C -0.773 175.631 176.300 0.174 0.000 1.332 282 D CA -0.770 53.315 54.000 0.142 0.000 0.935 282 D CB 0.065 40.943 40.800 0.130 0.000 1.440 282 D HN 0.192 nan 8.370 nan 0.000 0.540 283 H N -2.861 116.288 119.070 0.132 0.000 2.616 283 H HA 0.801 5.357 4.556 -0.000 0.000 0.353 283 H C 0.621 176.065 175.328 0.194 0.000 1.170 283 H CA -0.530 55.586 56.048 0.114 0.000 1.212 283 H CB 1.890 31.692 29.762 0.066 0.000 1.653 283 H HN 0.440 nan 8.280 nan 0.000 0.537 284 A N 1.199 124.142 122.820 0.205 0.000 2.015 284 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 284 A C 1.683 179.371 177.584 0.174 0.000 1.163 284 A CA 1.351 53.496 52.037 0.181 0.000 0.646 284 A CB -0.715 18.355 19.000 0.117 0.000 0.806 284 A HN 0.905 nan 8.150 nan 0.000 0.448 285 E N -0.926 119.393 120.200 0.198 0.000 2.478 285 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 285 E C 1.775 178.343 176.600 -0.054 0.000 1.046 285 E CA 0.096 56.583 56.400 0.146 0.000 0.870 285 E CB -0.035 29.823 29.700 0.264 0.000 0.818 285 E HN 0.521 nan 8.360 nan 0.000 0.527 286 R N -0.288 119.987 120.500 -0.375 0.000 2.310 286 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 286 R C 0.060 175.868 176.300 -0.821 0.000 0.933 286 R CA 0.547 56.266 56.100 -0.634 0.000 1.054 286 R CB 0.359 30.113 30.300 -0.909 0.000 0.985 286 R HN 0.164 nan 8.270 nan 0.000 0.489 287 Y N -1.423 118.823 120.300 -0.090 0.000 2.742 287 Y HA 0.181 4.731 4.550 -0.000 0.000 0.248 287 Y C 0.870 176.768 175.900 -0.004 0.000 1.132 287 Y CA -0.462 57.612 58.100 -0.042 0.000 1.142 287 Y CB 0.407 38.831 38.460 -0.061 0.000 1.222 287 Y HN -0.084 nan 8.280 nan 0.000 0.575 288 L N -0.116 121.161 121.223 0.091 0.000 2.127 288 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 288 L C 2.334 179.252 176.870 0.079 0.000 1.089 288 L CA 1.926 56.815 54.840 0.082 0.000 0.757 288 L CB -0.464 41.627 42.059 0.052 0.000 0.899 288 L HN 0.394 nan 8.230 nan 0.000 0.434 289 S N -0.794 114.946 115.700 0.066 0.000 2.507 289 S HA 0.046 4.516 4.470 -0.000 0.000 0.235 289 S C 0.835 175.488 174.600 0.088 0.000 0.988 289 S CA 0.248 58.485 58.200 0.061 0.000 0.944 289 S CB -0.444 62.779 63.200 0.039 0.000 0.762 289 S HN 0.293 nan 8.310 nan 0.000 0.526 290 I N 0.000 120.653 120.570 0.138 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.405 61.300 0.175 0.000 1.566 290 I CB 0.000 38.160 38.000 0.266 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494