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 1cz8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGYDFT HYGMNWVRQA PGKGLEWVGW DATA SEQUENCE INTYTGEPTY AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYcAKYP DATA SEQUENCE YYYGTSHWYF DVWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYIcNVNH KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.066 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 4.196 124.147 119.914 0.061 0.000 2.529 2 V HA 0.124 4.241 4.120 -0.006 0.000 0.292 2 V C 0.260 176.405 176.094 0.086 0.000 1.028 2 V CA 0.849 63.206 62.300 0.094 0.000 1.074 2 V CB 0.576 32.371 31.823 -0.047 0.000 0.958 2 V HN 0.609 nan 8.190 nan 0.000 0.481 3 Q N 4.561 124.449 119.800 0.146 0.000 2.426 3 Q HA 0.641 4.978 4.340 -0.006 0.000 0.278 3 Q C -2.392 173.689 176.000 0.135 0.000 1.007 3 Q CA -1.075 54.795 55.803 0.111 0.000 0.850 3 Q CB 1.972 30.756 28.738 0.077 0.000 1.427 3 Q HN 0.420 nan 8.270 nan 0.000 0.391 4 L N 2.022 123.308 121.223 0.105 0.000 2.325 4 L HA 0.570 4.907 4.340 -0.006 0.000 0.281 4 L C -1.008 175.900 176.870 0.063 0.000 1.004 4 L CA -0.694 54.197 54.840 0.084 0.000 0.823 4 L CB 2.043 44.139 42.059 0.062 0.000 1.236 4 L HN 0.633 nan 8.230 nan 0.000 0.415 5 V N 3.429 123.366 119.914 0.037 0.000 2.350 5 V HA 0.419 4.535 4.120 -0.006 0.000 0.285 5 V C -0.019 176.094 176.094 0.032 0.000 1.014 5 V CA -0.844 61.478 62.300 0.036 0.000 0.831 5 V CB 1.433 33.269 31.823 0.021 0.000 1.000 5 V HN 0.687 nan 8.190 nan 0.000 0.433 6 E N 3.111 123.345 120.200 0.057 0.000 2.277 6 E HA 0.732 5.079 4.350 -0.006 0.000 0.274 6 E C -0.224 176.415 176.600 0.066 0.000 1.022 6 E CA -0.392 56.057 56.400 0.082 0.000 0.853 6 E CB 1.885 31.659 29.700 0.123 0.000 1.086 6 E HN 0.772 nan 8.360 nan 0.000 0.397 7 S N -0.315 115.429 115.700 0.073 0.000 2.625 7 S HA 0.705 5.171 4.470 -0.006 0.000 0.271 7 S C 0.472 175.100 174.600 0.046 0.000 1.161 7 S CA -0.343 57.884 58.200 0.045 0.000 0.820 7 S CB 1.637 64.856 63.200 0.031 0.000 1.137 7 S HN 0.873 nan 8.310 nan 0.000 0.470 8 G N -0.594 108.214 108.800 0.014 0.000 2.179 8 G HA2 0.069 4.026 3.960 -0.006 0.000 0.220 8 G HA3 0.069 4.026 3.960 -0.006 0.000 0.220 8 G C 0.647 175.526 174.900 -0.035 0.000 0.990 8 G CA 0.163 45.259 45.100 -0.007 0.000 0.646 8 G HN 1.457 nan 8.290 nan 0.000 0.517 9 G N -0.728 108.057 108.800 -0.026 0.000 2.588 9 G HA2 0.816 4.772 3.960 -0.006 0.000 0.278 9 G HA3 0.816 4.772 3.960 -0.006 0.000 0.278 9 G C 0.800 175.673 174.900 -0.046 0.000 1.307 9 G CA 1.064 46.142 45.100 -0.036 0.000 1.016 9 G HN 1.906 nan 8.290 nan 0.000 0.503 10 G N -2.007 106.768 108.800 -0.042 0.000 2.293 10 G HA2 0.126 4.083 3.960 -0.006 0.000 0.282 10 G HA3 0.126 4.083 3.960 -0.006 0.000 0.282 10 G C -0.944 173.939 174.900 -0.029 0.000 1.299 10 G CA -0.474 44.597 45.100 -0.048 0.000 1.018 10 G HN 0.917 nan 8.290 nan 0.000 0.478 11 L N 0.579 121.794 121.223 -0.013 0.000 2.367 11 L HA 0.710 5.046 4.340 -0.006 0.000 0.275 11 L C -0.104 176.786 176.870 0.033 0.000 1.129 11 L CA -0.549 54.311 54.840 0.033 0.000 0.839 11 L CB 0.962 43.073 42.059 0.087 0.000 1.133 11 L HN 0.867 nan 8.230 nan 0.000 0.453 12 V N 5.181 125.123 119.914 0.047 0.000 2.932 12 V HA 0.308 4.424 4.120 -0.006 0.000 0.307 12 V C -0.580 175.543 176.094 0.048 0.000 1.147 12 V CA -0.589 61.727 62.300 0.026 0.000 0.951 12 V CB 2.486 34.299 31.823 -0.017 0.000 1.031 12 V HN 0.860 nan 8.190 nan 0.000 0.426 13 Q N 5.306 125.128 119.800 0.037 0.000 2.394 13 Q HA 0.349 4.685 4.340 -0.006 0.000 0.248 13 Q C -2.400 173.619 176.000 0.033 0.000 0.992 13 Q CA -1.473 54.354 55.803 0.041 0.000 0.888 13 Q CB 0.924 29.678 28.738 0.027 0.000 1.257 13 Q HN 0.538 nan 8.270 nan 0.000 0.462 14 P HA -0.022 nan 4.420 nan 0.000 0.268 14 P C 0.403 177.715 177.300 0.022 0.000 1.204 14 P CA 0.848 63.971 63.100 0.037 0.000 0.768 14 P CB 0.575 32.299 31.700 0.041 0.000 0.842 15 G N 1.676 110.486 108.800 0.018 0.000 2.268 15 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.240 15 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.240 15 G C 0.673 175.568 174.900 -0.008 0.000 1.010 15 G CA -0.087 45.017 45.100 0.006 0.000 0.618 15 G HN 0.884 nan 8.290 nan 0.000 0.516 16 G N -0.095 108.698 108.800 -0.011 0.000 2.653 16 G HA2 0.534 4.490 3.960 -0.006 0.000 0.265 16 G HA3 0.534 4.490 3.960 -0.006 0.000 0.265 16 G C 0.103 174.970 174.900 -0.055 0.000 1.237 16 G CA 0.904 45.987 45.100 -0.029 0.000 0.946 16 G HN 0.981 nan 8.290 nan 0.000 0.522 17 S N -1.213 114.443 115.700 -0.074 0.000 2.568 17 S HA 0.738 5.205 4.470 -0.006 0.000 0.302 17 S C -0.774 173.748 174.600 -0.130 0.000 1.082 17 S CA -0.514 57.618 58.200 -0.113 0.000 1.009 17 S CB 1.637 64.775 63.200 -0.104 0.000 1.069 17 S HN 0.511 nan 8.310 nan 0.000 0.500 18 L N 1.544 122.656 121.223 -0.185 0.000 2.545 18 L HA 0.541 4.878 4.340 -0.006 0.000 0.258 18 L C -1.274 175.461 176.870 -0.225 0.000 0.942 18 L CA -0.474 54.254 54.840 -0.187 0.000 0.855 18 L CB 2.127 44.063 42.059 -0.205 0.000 1.374 18 L HN 0.600 nan 8.230 nan 0.000 0.411 19 R N 4.075 124.474 120.500 -0.167 0.000 2.437 19 R HA 0.672 5.009 4.340 -0.006 0.000 0.310 19 R C -1.538 174.708 176.300 -0.089 0.000 0.955 19 R CA -0.568 55.445 56.100 -0.146 0.000 0.851 19 R CB 1.409 31.643 30.300 -0.110 0.000 1.161 19 R HN 0.561 nan 8.270 nan 0.000 0.446 20 L N 2.869 124.026 121.223 -0.110 0.000 2.334 20 L HA 0.496 4.832 4.340 -0.006 0.000 0.275 20 L C -0.017 176.952 176.870 0.165 0.000 1.036 20 L CA -0.753 54.078 54.840 -0.015 0.000 0.807 20 L CB 1.971 43.970 42.059 -0.100 0.000 1.231 20 L HN 0.713 nan 8.230 nan 0.000 0.438 21 S N 0.400 116.221 115.700 0.202 0.000 2.532 21 S HA 0.539 5.006 4.470 -0.006 0.000 0.301 21 S C -0.789 173.906 174.600 0.159 0.000 1.083 21 S CA -0.823 57.480 58.200 0.172 0.000 1.025 21 S CB 1.927 65.207 63.200 0.133 0.000 1.056 21 S HN 0.687 nan 8.310 nan 0.000 0.494 22 c N 2.734 121.372 118.600 0.065 0.000 2.344 22 c HA 0.814 5.380 4.570 -0.006 0.000 0.326 22 c C 0.153 174.174 174.090 -0.115 0.000 1.201 22 c CA -0.216 56.112 56.329 -0.002 0.000 1.410 22 c CB -0.728 41.715 42.510 -0.111 0.000 2.070 22 c HN 1.114 nan 8.230 nan 0.000 0.445 23 A N 5.069 127.835 122.820 -0.089 0.000 2.249 23 A HA 0.795 5.112 4.320 -0.006 0.000 0.314 23 A C 0.264 177.797 177.584 -0.085 0.000 1.290 23 A CA 0.029 51.983 52.037 -0.138 0.000 0.893 23 A CB 0.569 19.509 19.000 -0.098 0.000 1.165 23 A HN 1.617 nan 8.150 nan 0.000 0.530 24 A N 2.426 125.165 122.820 -0.136 0.000 2.293 24 A HA 0.879 5.196 4.320 -0.006 0.000 0.302 24 A C 0.389 177.912 177.584 -0.102 0.000 1.119 24 A CA 0.217 52.237 52.037 -0.027 0.000 0.823 24 A CB 0.543 19.560 19.000 0.029 0.000 1.097 24 A HN 2.224 nan 8.150 nan 0.000 0.491 25 S N -0.898 114.796 115.700 -0.010 0.000 2.578 25 S HA 0.618 5.085 4.470 -0.006 0.000 0.272 25 S C 0.204 174.866 174.600 0.104 0.000 1.145 25 S CA 0.272 58.456 58.200 -0.026 0.000 0.835 25 S CB 0.834 64.027 63.200 -0.010 0.000 1.104 25 S HN 2.669 nan 8.310 nan 0.000 0.458 26 G N 0.333 109.176 108.800 0.071 0.000 2.141 26 G HA2 -0.048 3.909 3.960 -0.006 0.000 0.242 26 G HA3 -0.048 3.909 3.960 -0.006 0.000 0.242 26 G C -0.251 174.797 174.900 0.248 0.000 0.982 26 G CA 1.050 46.232 45.100 0.137 0.000 0.662 26 G HN 2.288 nan 8.290 nan 0.000 0.527 27 Y N -2.720 117.602 120.300 0.037 0.000 2.818 27 Y HA 0.659 5.206 4.550 -0.005 0.000 0.341 27 Y C -1.326 174.618 175.900 0.072 0.000 1.283 27 Y CA -1.071 57.063 58.100 0.058 0.000 1.075 27 Y CB 0.506 39.008 38.460 0.070 0.000 1.370 27 Y HN 0.031 nan 8.280 nan 0.000 0.448 28 D N 1.822 122.276 120.400 0.090 0.000 2.380 28 D HA 0.069 4.706 4.640 -0.006 0.000 0.230 28 D C 0.469 176.748 176.300 -0.035 0.000 1.154 28 D CA -0.155 53.761 54.000 -0.141 0.000 0.859 28 D CB 0.604 41.082 40.800 -0.536 0.000 1.045 28 D HN 0.618 nan 8.370 nan 0.000 0.495 29 F N 3.423 123.156 119.950 -0.362 0.000 2.115 29 F HA -0.282 4.242 4.527 -0.005 0.000 0.300 29 F C 2.397 178.295 175.800 0.164 0.000 1.092 29 F CA 2.247 60.129 58.000 -0.197 0.000 1.245 29 F CB -0.442 38.448 39.000 -0.183 0.000 0.995 29 F HN 0.421 nan 8.300 nan 0.000 0.481 30 T N -3.476 111.161 114.554 0.139 0.000 3.160 30 T HA -0.085 4.261 4.350 -0.006 0.000 0.257 30 T C 1.470 176.346 174.700 0.293 0.000 1.147 30 T CA 1.195 63.394 62.100 0.164 0.000 1.064 30 T CB -1.015 68.060 68.868 0.346 0.000 0.949 30 T HN 0.605 nan 8.240 nan 0.000 0.526 31 H N -0.693 118.386 119.070 0.014 0.000 2.539 31 H HA 0.247 4.800 4.556 -0.006 0.000 0.269 31 H C -0.672 174.340 175.328 -0.526 0.000 0.980 31 H CA -0.141 55.744 56.048 -0.271 0.000 1.152 31 H CB 0.313 29.843 29.762 -0.387 0.000 1.407 31 H HN 0.425 nan 8.280 nan 0.000 0.564 32 Y N -0.081 120.362 120.300 0.239 0.000 2.470 32 Y HA 0.370 4.916 4.550 -0.007 0.000 0.341 32 Y C 0.579 176.572 175.900 0.155 0.000 1.021 32 Y CA -1.175 57.043 58.100 0.196 0.000 1.025 32 Y CB 1.407 39.962 38.460 0.158 0.000 1.266 32 Y HN -0.014 nan 8.280 nan 0.000 0.448 33 G N 1.825 110.877 108.800 0.421 0.000 2.491 33 G HA2 0.358 4.315 3.960 -0.006 0.000 0.242 33 G HA3 0.358 4.315 3.960 -0.006 0.000 0.242 33 G C -0.739 174.250 174.900 0.149 0.000 1.266 33 G CA -0.371 44.988 45.100 0.431 0.000 0.844 33 G HN 0.465 nan 8.290 nan 0.000 0.571 34 M N 2.174 121.806 119.600 0.054 0.000 2.149 34 M HA 0.306 4.782 4.480 -0.006 0.000 0.342 34 M C -0.120 175.980 176.300 -0.334 0.000 1.068 34 M CA -0.893 54.285 55.300 -0.204 0.000 0.991 34 M CB 0.714 33.199 32.600 -0.192 0.000 1.596 34 M HN 0.530 nan 8.290 nan 0.000 0.439 35 N N 3.037 121.413 118.700 -0.540 0.000 2.477 35 N HA 0.467 5.204 4.740 -0.006 0.000 0.284 35 N C -1.635 173.414 175.510 -0.769 0.000 1.182 35 N CA -0.234 52.505 53.050 -0.519 0.000 0.949 35 N CB 1.251 39.430 38.487 -0.513 0.000 1.204 35 N HN 0.613 nan 8.380 nan 0.000 0.526 36 W N 0.346 121.322 121.300 -0.540 0.000 2.781 36 W HA 0.498 5.155 4.660 -0.005 0.000 0.333 36 W C -0.895 175.446 176.519 -0.297 0.000 1.047 36 W CA -0.551 56.582 57.345 -0.354 0.000 1.236 36 W CB 1.415 30.695 29.460 -0.301 0.000 1.394 36 W HN -0.017 nan 8.180 nan 0.000 0.466 37 V N 4.074 124.059 119.914 0.119 0.000 2.789 37 V HA 0.656 4.773 4.120 -0.006 0.000 0.311 37 V C -0.335 175.913 176.094 0.257 0.000 1.073 37 V CA -1.283 61.111 62.300 0.156 0.000 0.921 37 V CB 2.096 34.007 31.823 0.146 0.000 1.009 37 V HN 0.571 nan 8.190 nan 0.000 0.426 38 R N 2.983 123.554 120.500 0.117 0.000 2.795 38 R HA 0.815 5.152 4.340 -0.006 0.000 0.275 38 R C -1.235 175.083 176.300 0.030 0.000 0.981 38 R CA -0.902 55.128 56.100 -0.118 0.000 0.917 38 R CB 2.432 32.384 30.300 -0.581 0.000 1.202 38 R HN 0.658 nan 8.270 nan 0.000 0.469 39 Q N 2.155 121.947 119.800 -0.015 0.000 2.350 39 Q HA 0.434 4.771 4.340 -0.006 0.000 0.255 39 Q C -1.278 174.734 176.000 0.020 0.000 0.951 39 Q CA -0.527 55.321 55.803 0.075 0.000 0.751 39 Q CB 2.127 30.978 28.738 0.189 0.000 1.296 39 Q HN 0.870 nan 8.270 nan 0.000 0.453 40 A N 4.707 127.551 122.820 0.040 0.000 2.466 40 A HA 0.411 4.727 4.320 -0.006 0.000 0.238 40 A C -2.265 175.353 177.584 0.057 0.000 1.074 40 A CA -0.872 51.196 52.037 0.051 0.000 0.774 40 A CB -0.261 18.785 19.000 0.077 0.000 1.015 40 A HN 0.575 nan 8.150 nan 0.000 0.498 41 P HA 0.174 nan 4.420 nan 0.000 0.261 41 P C 0.998 178.336 177.300 0.063 0.000 1.183 41 P CA 1.962 65.096 63.100 0.058 0.000 0.761 41 P CB 0.345 32.083 31.700 0.063 0.000 0.785 42 G N 1.545 110.381 108.800 0.059 0.000 2.180 42 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.263 42 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.263 42 G C 0.331 175.267 174.900 0.060 0.000 0.989 42 G CA 0.356 45.491 45.100 0.058 0.000 0.692 42 G HN 0.483 nan 8.290 nan 0.000 0.526 43 K N -0.102 120.338 120.400 0.067 0.000 2.380 43 K HA 0.733 5.050 4.320 -0.006 0.000 0.243 43 K C 1.159 177.807 176.600 0.079 0.000 1.071 43 K CA -0.116 56.214 56.287 0.072 0.000 0.942 43 K CB 0.009 32.556 32.500 0.078 0.000 1.324 43 K HN 0.302 nan 8.250 nan 0.000 0.517 44 G N 0.056 108.910 108.800 0.089 0.000 2.508 44 G HA2 0.459 4.415 3.960 -0.006 0.000 0.278 44 G HA3 0.459 4.415 3.960 -0.006 0.000 0.278 44 G C -0.461 174.516 174.900 0.128 0.000 1.389 44 G CA -0.649 44.512 45.100 0.101 0.000 1.050 44 G HN 0.248 nan 8.290 nan 0.000 0.522 45 L N -0.358 120.957 121.223 0.154 0.000 2.322 45 L HA 0.530 4.866 4.340 -0.006 0.000 0.279 45 L C -0.014 176.995 176.870 0.231 0.000 1.036 45 L CA -0.445 54.517 54.840 0.203 0.000 0.807 45 L CB 1.796 43.995 42.059 0.232 0.000 1.226 45 L HN 0.639 nan 8.230 nan 0.000 0.433 46 E N 2.097 122.448 120.200 0.251 0.000 2.260 46 E HA 0.150 4.497 4.350 -0.006 0.000 0.266 46 E C -1.686 175.110 176.600 0.326 0.000 0.887 46 E CA -0.750 55.826 56.400 0.292 0.000 0.777 46 E CB 1.263 31.128 29.700 0.276 0.000 1.205 46 E HN 0.475 nan 8.360 nan 0.000 0.414 47 W N 5.764 127.172 121.300 0.181 0.000 2.303 47 W HA 0.200 4.858 4.660 -0.003 0.000 0.318 47 W C -0.040 176.573 176.519 0.156 0.000 1.362 47 W CA -0.144 57.279 57.345 0.131 0.000 1.234 47 W CB 1.149 30.719 29.460 0.183 0.000 1.248 47 W HN 0.465 nan 8.180 nan 0.000 0.546 48 V N 5.829 125.527 119.914 -0.360 0.000 2.685 48 V HA 0.398 4.514 4.120 -0.006 0.000 0.244 48 V C 1.210 177.011 176.094 -0.490 0.000 1.054 48 V CA 1.381 63.381 62.300 -0.500 0.000 1.076 48 V CB -0.680 30.893 31.823 -0.417 0.000 0.725 48 V HN 0.904 nan 8.190 nan 0.000 0.467 49 G N -1.048 107.034 108.800 -1.197 0.000 2.356 49 G HA2 0.249 4.206 3.960 -0.006 0.000 0.266 49 G HA3 0.249 4.206 3.960 -0.006 0.000 0.266 49 G C -2.057 172.385 174.900 -0.763 0.000 1.312 49 G CA -0.168 44.195 45.100 -1.228 0.000 0.922 49 G HN 0.528 nan 8.290 nan 0.000 0.480 50 W N -0.849 120.149 121.300 -0.503 0.000 3.059 50 W HA 0.765 5.423 4.660 -0.003 0.000 0.329 50 W C -2.325 174.042 176.519 -0.253 0.000 1.246 50 W CA -1.322 55.780 57.345 -0.405 0.000 1.190 50 W CB 0.825 30.264 29.460 -0.035 0.000 1.423 50 W HN 1.009 nan 8.180 nan 0.000 0.571 51 I N 2.964 123.364 120.570 -0.283 0.000 2.582 51 I HA 0.326 4.493 4.170 -0.006 0.000 0.292 51 I C -0.708 175.266 176.117 -0.238 0.000 1.066 51 I CA -0.690 60.361 61.300 -0.415 0.000 1.053 51 I CB 1.850 39.782 38.000 -0.113 0.000 1.241 51 I HN 0.438 nan 8.210 nan 0.000 0.421 52 N N 4.468 122.903 118.700 -0.440 0.000 2.420 52 N HA 0.048 4.785 4.740 -0.006 0.000 0.262 52 N C 0.705 176.231 175.510 0.027 0.000 1.144 52 N CA 0.433 53.478 53.050 -0.009 0.000 0.952 52 N CB 1.193 39.643 38.487 -0.062 0.000 1.081 52 N HN 0.768 nan 8.380 nan 0.000 0.480 53 T N 1.226 115.809 114.554 0.049 0.000 3.129 53 T HA -0.037 4.310 4.350 -0.006 0.000 0.251 53 T C 1.351 176.079 174.700 0.047 0.000 1.117 53 T CA 0.348 62.394 62.100 -0.090 0.000 1.034 53 T CB -0.277 68.283 68.868 -0.513 0.000 0.968 53 T HN 0.549 nan 8.240 nan 0.000 0.526 54 Y N 2.443 122.736 120.300 -0.012 0.000 2.343 54 Y HA 0.123 4.670 4.550 -0.004 0.000 0.294 54 Y C 2.671 178.579 175.900 0.013 0.000 1.122 54 Y CA 1.347 59.450 58.100 0.005 0.000 1.173 54 Y CB -0.000 38.455 38.460 -0.008 0.000 1.077 54 Y HN 0.369 nan 8.280 nan 0.000 0.542 55 T N -4.126 110.463 114.554 0.058 0.000 3.040 55 T HA 0.346 4.693 4.350 -0.006 0.000 0.252 55 T C 1.727 176.412 174.700 -0.025 0.000 1.064 55 T CA 0.833 62.921 62.100 -0.021 0.000 1.110 55 T CB 0.073 68.962 68.868 0.035 0.000 0.921 55 T HN 0.529 nan 8.240 nan 0.000 0.480 56 G N 1.379 110.171 108.800 -0.012 0.000 2.232 56 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.226 56 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.226 56 G C -0.201 174.670 174.900 -0.047 0.000 0.996 56 G CA -0.079 45.017 45.100 -0.006 0.000 0.626 56 G HN 0.681 nan 8.290 nan 0.000 0.509 57 E N 2.770 122.912 120.200 -0.097 0.000 2.417 57 E HA 0.406 4.753 4.350 -0.006 0.000 0.261 57 E C -2.181 174.230 176.600 -0.315 0.000 1.000 57 E CA -0.958 55.347 56.400 -0.158 0.000 0.919 57 E CB 1.090 30.702 29.700 -0.148 0.000 0.955 57 E HN 0.358 nan 8.360 nan 0.000 0.455 58 P HA 0.216 nan 4.420 nan 0.000 0.290 58 P C -0.864 176.144 177.300 -0.487 0.000 1.283 58 P CA -0.707 62.178 63.100 -0.358 0.000 0.869 58 P CB 1.594 33.166 31.700 -0.212 0.000 1.100 59 T N 2.181 116.359 114.554 -0.628 0.000 2.937 59 T HA 0.476 4.823 4.350 -0.006 0.000 0.297 59 T C -1.081 173.435 174.700 -0.306 0.000 0.991 59 T CA -0.099 61.802 62.100 -0.332 0.000 0.990 59 T CB 0.278 69.051 68.868 -0.159 0.000 0.991 59 T HN 0.151 nan 8.240 nan 0.000 0.440 60 Y N 1.143 121.477 120.300 0.057 0.000 2.409 60 Y HA 0.668 5.215 4.550 -0.005 0.000 0.339 60 Y C 0.593 176.564 175.900 0.117 0.000 1.033 60 Y CA -1.285 56.834 58.100 0.031 0.000 1.094 60 Y CB 1.176 39.580 38.460 -0.093 0.000 1.210 60 Y HN 0.763 nan 8.280 nan 0.000 0.456 61 A N 1.575 124.575 122.820 0.301 0.000 2.477 61 A HA 0.470 4.787 4.320 -0.006 0.000 0.246 61 A C 1.445 179.197 177.584 0.280 0.000 1.078 61 A CA 0.189 52.461 52.037 0.390 0.000 0.770 61 A CB -0.102 19.204 19.000 0.510 0.000 1.011 61 A HN 1.118 nan 8.150 nan 0.000 0.494 62 A N 2.150 125.073 122.820 0.173 0.000 1.923 62 A HA -0.282 4.035 4.320 -0.006 0.000 0.222 62 A C 1.461 178.983 177.584 -0.103 0.000 1.258 62 A CA 2.411 54.475 52.037 0.044 0.000 0.670 62 A CB -0.810 18.210 19.000 0.033 0.000 0.834 62 A HN 0.807 nan 8.150 nan 0.000 0.470 63 D N -1.585 118.657 120.400 -0.262 0.000 2.384 63 D HA -0.055 4.581 4.640 -0.006 0.000 0.222 63 D C 0.964 176.779 176.300 -0.808 0.000 0.976 63 D CA 0.895 54.557 54.000 -0.564 0.000 0.915 63 D CB -0.266 40.050 40.800 -0.807 0.000 0.896 63 D HN 0.603 nan 8.370 nan 0.000 0.523 64 F N -0.003 119.794 119.950 -0.255 0.000 2.727 64 F HA 0.161 4.685 4.527 -0.006 0.000 0.302 64 F C 2.094 177.613 175.800 -0.469 0.000 1.107 64 F CA -0.363 57.345 58.000 -0.485 0.000 1.277 64 F CB 0.137 38.813 39.000 -0.540 0.000 1.079 64 F HN -0.298 nan 8.300 nan 0.000 0.594 65 K N 1.313 121.548 120.400 -0.275 0.000 2.127 65 K HA -0.170 4.147 4.320 -0.006 0.000 0.208 65 K C 2.190 178.535 176.600 -0.425 0.000 1.047 65 K CA 1.224 57.172 56.287 -0.566 0.000 0.927 65 K CB -0.285 32.036 32.500 -0.298 0.000 0.716 65 K HN 0.142 nan 8.250 nan 0.000 0.450 66 R N 0.017 120.371 120.500 -0.244 0.000 2.070 66 R HA -0.063 4.273 4.340 -0.006 0.000 0.232 66 R C 2.221 178.464 176.300 -0.094 0.000 1.138 66 R CA 1.717 57.723 56.100 -0.156 0.000 0.936 66 R CB -0.055 30.176 30.300 -0.114 0.000 0.839 66 R HN 0.210 nan 8.270 nan 0.000 0.429 67 R N -1.534 118.976 120.500 0.017 0.000 2.282 67 R HA 0.144 4.480 4.340 -0.006 0.000 0.195 67 R C -0.169 176.331 176.300 0.333 0.000 0.909 67 R CA -0.007 56.204 56.100 0.185 0.000 1.039 67 R CB 0.412 30.892 30.300 0.301 0.000 1.015 67 R HN -0.022 nan 8.270 nan 0.000 0.513 68 F N 0.407 120.233 119.950 -0.206 0.000 2.470 68 F HA 0.445 4.969 4.527 -0.006 0.000 0.329 68 F C 0.319 175.861 175.800 -0.431 0.000 1.072 68 F CA -1.136 56.708 58.000 -0.261 0.000 0.989 68 F CB 1.900 40.784 39.000 -0.192 0.000 1.193 68 F HN -0.318 nan 8.300 nan 0.000 0.481 69 T N 2.695 117.158 114.554 -0.152 0.000 2.971 69 T HA 0.506 4.853 4.350 -0.006 0.000 0.304 69 T C -1.004 173.695 174.700 -0.001 0.000 1.038 69 T CA -0.598 61.425 62.100 -0.128 0.000 1.007 69 T CB 0.801 69.615 68.868 -0.090 0.000 1.055 69 T HN 0.210 nan 8.240 nan 0.000 0.451 70 F N 2.322 122.402 119.950 0.217 0.000 2.404 70 F HA 0.664 5.188 4.527 -0.006 0.000 0.339 70 F C 1.088 176.963 175.800 0.124 0.000 1.105 70 F CA -0.724 57.327 58.000 0.085 0.000 1.087 70 F CB 1.549 40.556 39.000 0.011 0.000 1.143 70 F HN 0.628 nan 8.300 nan 0.000 0.491 71 S N 3.368 119.307 115.700 0.398 0.000 2.720 71 S HA 0.903 5.369 4.470 -0.006 0.000 0.287 71 S C -1.099 173.748 174.600 0.412 0.000 1.168 71 S CA -1.061 57.340 58.200 0.336 0.000 0.832 71 S CB 2.445 65.802 63.200 0.261 0.000 1.166 71 S HN 0.683 nan 8.310 nan 0.000 0.493 72 L N -1.593 119.854 121.223 0.373 0.000 2.540 72 L HA 0.841 5.178 4.340 -0.006 0.000 0.256 72 L C -2.066 175.001 176.870 0.328 0.000 1.001 72 L CA -0.765 54.296 54.840 0.367 0.000 0.843 72 L CB 2.151 44.459 42.059 0.415 0.000 1.436 72 L HN 0.690 nan 8.230 nan 0.000 0.410 73 D N 0.829 121.374 120.400 0.241 0.000 2.378 73 D HA 0.190 4.826 4.640 -0.006 0.000 0.265 73 D C 1.036 177.364 176.300 0.047 0.000 1.229 73 D CA 0.245 54.350 54.000 0.175 0.000 0.914 73 D CB 1.579 42.522 40.800 0.239 0.000 1.140 73 D HN 0.786 nan 8.370 nan 0.000 0.516 74 T N -0.582 114.058 114.554 0.144 0.000 2.803 74 T HA -0.227 4.120 4.350 -0.006 0.000 0.269 74 T C 1.837 176.559 174.700 0.037 0.000 1.052 74 T CA 1.616 63.821 62.100 0.175 0.000 1.136 74 T CB -0.300 68.718 68.868 0.250 0.000 0.864 74 T HN 0.244 nan 8.240 nan 0.000 0.467 75 S N 1.466 117.183 115.700 0.027 0.000 2.500 75 S HA -0.018 4.449 4.470 -0.006 0.000 0.239 75 S C 1.602 176.176 174.600 -0.043 0.000 0.989 75 S CA 0.474 58.675 58.200 0.003 0.000 0.951 75 S CB -0.406 62.803 63.200 0.016 0.000 0.759 75 S HN 0.703 nan 8.310 nan 0.000 0.523 76 K N 0.346 120.688 120.400 -0.097 0.000 2.447 76 K HA 0.288 4.605 4.320 -0.006 0.000 0.205 76 K C -0.169 176.246 176.600 -0.308 0.000 1.059 76 K CA 0.298 56.499 56.287 -0.144 0.000 1.065 76 K CB 0.713 33.158 32.500 -0.090 0.000 0.885 76 K HN 0.265 nan 8.250 nan 0.000 0.545 77 S N 1.549 116.976 115.700 -0.454 0.000 3.631 77 S HA -0.124 4.342 4.470 -0.006 0.000 0.366 77 S C -0.265 173.552 174.600 -1.305 0.000 0.993 77 S CA 0.972 58.598 58.200 -0.956 0.000 1.167 77 S CB -1.343 61.562 63.200 -0.493 0.000 0.909 77 S HN 0.361 nan 8.310 nan 0.000 0.478 78 T N 1.168 115.027 114.554 -1.158 0.000 2.893 78 T HA 0.741 5.087 4.350 -0.006 0.000 0.293 78 T C -0.050 174.271 174.700 -0.631 0.000 1.027 78 T CA 0.050 61.660 62.100 -0.817 0.000 0.988 78 T CB 1.956 70.469 68.868 -0.591 0.000 1.043 78 T HN 0.570 nan 8.240 nan 0.000 0.461 79 A N 2.526 125.159 122.820 -0.312 0.000 2.340 79 A HA 0.870 5.187 4.320 -0.006 0.000 0.331 79 A C -1.597 175.938 177.584 -0.083 0.000 1.140 79 A CA -0.649 51.424 52.037 0.060 0.000 0.801 79 A CB 0.744 19.946 19.000 0.338 0.000 1.234 79 A HN 0.821 nan 8.150 nan 0.000 0.469 80 Y N 0.177 120.697 120.300 0.368 0.000 2.524 80 Y HA 0.620 5.167 4.550 -0.005 0.000 0.344 80 Y C -0.413 175.505 175.900 0.030 0.000 1.012 80 Y CA -0.915 57.306 58.100 0.202 0.000 1.068 80 Y CB 2.289 40.797 38.460 0.080 0.000 1.249 80 Y HN 0.577 nan 8.280 nan 0.000 0.468 81 L N 3.153 124.277 121.223 -0.164 0.000 2.415 81 L HA 0.506 4.843 4.340 -0.006 0.000 0.268 81 L C -1.160 175.493 176.870 -0.361 0.000 0.984 81 L CA -0.719 53.815 54.840 -0.510 0.000 0.853 81 L CB 1.495 42.692 42.059 -1.437 0.000 1.215 81 L HN 0.672 nan 8.230 nan 0.000 0.419 82 Q N 5.400 125.050 119.800 -0.249 0.000 2.303 82 Q HA 0.708 5.045 4.340 -0.006 0.000 0.257 82 Q C -1.458 174.296 176.000 -0.411 0.000 0.941 82 Q CA -0.071 55.573 55.803 -0.266 0.000 0.931 82 Q CB 1.246 29.886 28.738 -0.163 0.000 1.215 82 Q HN 0.709 nan 8.270 nan 0.000 0.437 83 M N 3.240 122.533 119.600 -0.512 0.000 2.243 83 M HA 0.580 5.056 4.480 -0.006 0.000 0.324 83 M C -0.819 175.265 176.300 -0.360 0.000 1.031 83 M CA -0.881 53.998 55.300 -0.701 0.000 0.949 83 M CB 1.759 33.731 32.600 -1.047 0.000 1.615 83 M HN 0.391 nan 8.290 nan 0.000 0.430 84 N N 0.577 119.146 118.700 -0.219 0.000 2.362 84 N HA 0.411 5.148 4.740 -0.006 0.000 0.299 84 N C -0.458 175.033 175.510 -0.032 0.000 1.170 84 N CA -0.405 52.582 53.050 -0.104 0.000 0.825 84 N CB 1.954 40.397 38.487 -0.074 0.000 1.299 84 N HN 0.819 nan 8.380 nan 0.000 0.502 85 S N -0.163 115.522 115.700 -0.024 0.000 3.559 85 S HA -0.183 4.283 4.470 -0.006 0.000 0.369 85 S C 0.319 174.940 174.600 0.035 0.000 0.987 85 S CA 0.189 58.393 58.200 0.006 0.000 1.187 85 S CB -1.669 61.540 63.200 0.016 0.000 0.914 85 S HN 0.399 nan 8.310 nan 0.000 0.480 86 L N 0.927 122.159 121.223 0.016 0.000 2.483 86 L HA 0.254 4.591 4.340 -0.006 0.000 0.276 86 L C 1.100 178.011 176.870 0.068 0.000 1.213 86 L CA 0.452 55.321 54.840 0.050 0.000 0.843 86 L CB 0.266 42.327 42.059 0.003 0.000 1.107 86 L HN 0.373 nan 8.230 nan 0.000 0.487 87 R N 1.772 122.333 120.500 0.102 0.000 2.912 87 R HA 0.569 4.905 4.340 -0.006 0.000 0.262 87 R C 0.651 177.016 176.300 0.109 0.000 1.057 87 R CA -0.497 55.657 56.100 0.091 0.000 0.981 87 R CB 1.033 31.384 30.300 0.085 0.000 1.201 87 R HN 0.607 nan 8.270 nan 0.000 0.484 88 A N 1.296 124.174 122.820 0.096 0.000 1.986 88 A HA -0.218 4.099 4.320 -0.006 0.000 0.220 88 A C 1.619 179.276 177.584 0.122 0.000 1.171 88 A CA 1.871 53.972 52.037 0.106 0.000 0.640 88 A CB -0.609 18.446 19.000 0.091 0.000 0.811 88 A HN 0.838 nan 8.150 nan 0.000 0.451 89 E N -0.160 120.112 120.200 0.121 0.000 2.482 89 E HA -0.120 4.227 4.350 -0.006 0.000 0.196 89 E C 0.037 176.749 176.600 0.186 0.000 1.047 89 E CA 0.883 57.362 56.400 0.132 0.000 0.869 89 E CB -0.353 29.411 29.700 0.107 0.000 0.836 89 E HN 0.562 nan 8.360 nan 0.000 0.520 90 D N 1.489 122.023 120.400 0.223 0.000 2.340 90 D HA 0.004 4.641 4.640 -0.006 0.000 0.220 90 D C -0.065 176.438 176.300 0.339 0.000 1.039 90 D CA 0.335 54.539 54.000 0.339 0.000 0.866 90 D CB 0.157 41.172 40.800 0.357 0.000 0.913 90 D HN 0.015 nan 8.370 nan 0.000 0.523 91 T N 1.591 116.282 114.554 0.227 0.000 2.793 91 T HA 0.390 4.736 4.350 -0.006 0.000 0.289 91 T C 0.169 174.971 174.700 0.170 0.000 0.956 91 T CA 0.134 62.351 62.100 0.195 0.000 1.177 91 T CB 0.532 69.486 68.868 0.143 0.000 0.897 91 T HN 0.147 nan 8.240 nan 0.000 0.533 92 A N 3.432 126.363 122.820 0.183 0.000 2.544 92 A HA 0.594 4.911 4.320 -0.006 0.000 0.291 92 A C -1.082 176.496 177.584 -0.010 0.000 1.055 92 A CA -0.759 51.285 52.037 0.011 0.000 0.651 92 A CB 0.800 19.684 19.000 -0.192 0.000 1.296 92 A HN 0.534 nan 8.150 nan 0.000 0.431 93 V N 1.042 120.878 119.914 -0.130 0.000 2.465 93 V HA 0.424 4.541 4.120 -0.006 0.000 0.279 93 V C -1.042 174.844 176.094 -0.346 0.000 1.045 93 V CA 0.177 62.372 62.300 -0.176 0.000 0.938 93 V CB 0.656 32.328 31.823 -0.252 0.000 0.986 93 V HN 0.660 nan 8.190 nan 0.000 0.467 94 Y N 4.405 124.614 120.300 -0.151 0.000 2.335 94 Y HA 0.601 5.148 4.550 -0.006 0.000 0.338 94 Y C -0.390 175.501 175.900 -0.014 0.000 0.977 94 Y CA -0.435 57.678 58.100 0.022 0.000 1.114 94 Y CB 1.493 40.023 38.460 0.116 0.000 1.182 94 Y HN 0.532 nan 8.280 nan 0.000 0.463 95 Y N 1.682 122.188 120.300 0.342 0.000 2.468 95 Y HA 0.578 5.125 4.550 -0.005 0.000 0.342 95 Y C 0.066 175.966 175.900 -0.000 0.000 1.021 95 Y CA -1.388 56.855 58.100 0.238 0.000 1.079 95 Y CB 1.367 40.042 38.460 0.359 0.000 1.226 95 Y HN 0.674 nan 8.280 nan 0.000 0.460 96 c N 0.512 119.024 118.600 -0.147 0.000 2.435 96 c HA 1.017 5.584 4.570 -0.006 0.000 0.333 96 c C -0.217 173.571 174.090 -0.505 0.000 1.202 96 c CA -0.908 54.940 56.329 -0.803 0.000 1.830 96 c CB 0.391 42.160 42.510 -1.234 0.000 2.326 96 c HN 1.033 nan 8.230 nan 0.000 0.507 97 A N 2.773 125.176 122.820 -0.695 0.000 2.456 97 A HA 0.659 4.975 4.320 -0.006 0.000 0.288 97 A C -0.582 176.673 177.584 -0.549 0.000 1.042 97 A CA -0.589 51.023 52.037 -0.708 0.000 0.738 97 A CB 0.698 18.872 19.000 -1.376 0.000 1.266 97 A HN 1.108 nan 8.150 nan 0.000 0.407 98 K N 2.559 122.746 120.400 -0.354 0.000 2.237 98 K HA 0.478 4.795 4.320 -0.006 0.000 0.270 98 K C -0.943 175.555 176.600 -0.169 0.000 1.015 98 K CA -0.243 55.900 56.287 -0.239 0.000 0.949 98 K CB 0.742 33.109 32.500 -0.221 0.000 0.976 98 K HN 0.605 nan 8.250 nan 0.000 0.472 99 Y N 1.758 122.034 120.300 -0.040 0.000 2.357 99 Y HA 0.123 4.671 4.550 -0.004 0.000 0.340 99 Y C -1.601 174.215 175.900 -0.140 0.000 1.260 99 Y CA -1.919 56.159 58.100 -0.037 0.000 1.425 99 Y CB 0.896 39.417 38.460 0.102 0.000 1.326 99 Y HN 0.619 nan 8.280 nan 0.000 0.580 100 P HA 0.055 nan 4.420 nan 0.000 0.283 100 P C -1.571 175.786 177.300 0.096 0.000 1.271 100 P CA -0.512 62.491 63.100 -0.161 0.000 0.841 100 P CB 0.832 32.248 31.700 -0.474 0.000 1.122 101 Y N 2.710 122.996 120.300 -0.023 0.000 2.496 101 Y HA 0.134 4.680 4.550 -0.006 0.000 0.334 101 Y C 0.161 175.940 175.900 -0.201 0.000 1.080 101 Y CA 0.024 58.130 58.100 0.010 0.000 1.355 101 Y CB -0.044 38.362 38.460 -0.089 0.000 1.193 101 Y HN 0.335 nan 8.280 nan 0.000 0.523 102 Y N 3.794 123.856 120.300 -0.397 0.000 2.480 102 Y HA 0.597 5.142 4.550 -0.008 0.000 0.323 102 Y C -1.881 173.668 175.900 -0.585 0.000 1.267 102 Y CA -1.945 55.944 58.100 -0.352 0.000 1.336 102 Y CB 0.613 38.859 38.460 -0.357 0.000 1.361 102 Y HN 0.495 nan 8.280 nan 0.000 0.518 103 Y N 1.148 121.510 120.300 0.104 0.000 2.363 103 Y HA 0.492 5.037 4.550 -0.007 0.000 0.325 103 Y C 0.924 176.926 175.900 0.171 0.000 0.984 103 Y CA -0.223 57.903 58.100 0.043 0.000 1.248 103 Y CB 1.702 40.209 38.460 0.079 0.000 1.116 103 Y HN 1.064 nan 8.280 nan 0.000 0.470 104 G N 1.835 110.797 108.800 0.269 0.000 3.163 104 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.227 104 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.227 104 G C 0.488 175.482 174.900 0.157 0.000 1.300 104 G CA 0.910 46.145 45.100 0.226 0.000 0.867 104 G HN 0.799 nan 8.290 nan 0.000 0.533 105 T N -0.482 114.131 114.554 0.099 0.000 2.916 105 T HA 0.659 5.006 4.350 -0.006 0.000 0.292 105 T C -0.296 174.111 174.700 -0.489 0.000 1.064 105 T CA 0.732 62.696 62.100 -0.227 0.000 1.011 105 T CB 1.825 70.598 68.868 -0.157 0.000 1.152 105 T HN 0.640 nan 8.240 nan 0.000 0.510 106 S N 2.475 117.644 115.700 -0.885 0.000 2.480 106 S HA 0.500 4.967 4.470 -0.006 0.000 0.286 106 S C -1.001 172.657 174.600 -1.571 0.000 1.180 106 S CA -0.676 56.785 58.200 -1.231 0.000 1.075 106 S CB 0.160 62.490 63.200 -1.450 0.000 0.996 106 S HN 0.652 nan 8.310 nan 0.000 0.487 107 H N 1.327 119.834 119.070 -0.939 0.000 2.744 107 H HA 0.151 4.701 4.556 -0.009 0.000 0.339 107 H C -1.269 173.616 175.328 -0.737 0.000 1.004 107 H CA -0.621 55.022 56.048 -0.676 0.000 1.257 107 H CB 0.793 30.456 29.762 -0.166 0.000 1.552 107 H HN 0.715 nan 8.280 nan 0.000 0.522 108 W N 5.665 126.825 121.300 -0.234 0.000 2.072 108 W HA 0.186 4.845 4.660 -0.001 0.000 0.413 108 W C -0.196 176.159 176.519 -0.273 0.000 0.865 108 W CA -0.826 56.306 57.345 -0.355 0.000 1.579 108 W CB -0.275 28.941 29.460 -0.407 0.000 1.720 108 W HN 0.446 nan 8.180 nan 0.000 0.301 109 Y N -0.383 119.839 120.300 -0.130 0.000 2.570 109 Y HA 0.768 5.313 4.550 -0.007 0.000 0.345 109 Y C -1.000 174.676 175.900 -0.373 0.000 1.014 109 Y CA -3.610 54.224 58.100 -0.444 0.000 1.063 109 Y CB 0.626 38.962 38.460 -0.206 0.000 1.272 109 Y HN 0.065 nan 8.280 nan 0.000 0.477 110 F N 2.444 122.540 119.950 0.244 0.000 2.391 110 F HA 0.267 4.792 4.527 -0.003 0.000 0.359 110 F C 0.761 176.663 175.800 0.169 0.000 1.122 110 F CA -0.695 57.257 58.000 -0.081 0.000 1.120 110 F CB 1.084 39.742 39.000 -0.570 0.000 1.142 110 F HN 0.746 nan 8.300 nan 0.000 0.483 111 D N 1.385 121.892 120.400 0.179 0.000 2.323 111 D HA 0.011 4.648 4.640 -0.006 0.000 0.218 111 D C 0.083 176.521 176.300 0.230 0.000 0.973 111 D CA 0.690 54.867 54.000 0.295 0.000 0.890 111 D CB 0.248 41.221 40.800 0.289 0.000 1.011 111 D HN 0.226 nan 8.370 nan 0.000 0.499 112 V N 0.945 120.891 119.914 0.053 0.000 2.540 112 V HA 0.402 4.518 4.120 -0.006 0.000 0.302 112 V C -1.144 174.998 176.094 0.081 0.000 1.035 112 V CA -0.895 61.473 62.300 0.112 0.000 0.873 112 V CB 1.707 33.513 31.823 -0.029 0.000 0.992 112 V HN 0.073 nan 8.190 nan 0.000 0.428 113 W N 1.857 123.139 121.300 -0.029 0.000 2.639 113 W HA 0.766 5.422 4.660 -0.007 0.000 0.347 113 W C 0.713 177.241 176.519 0.015 0.000 1.067 113 W CA -0.546 56.779 57.345 -0.034 0.000 1.218 113 W CB 1.302 30.709 29.460 -0.088 0.000 1.393 113 W HN 0.772 nan 8.180 nan 0.000 0.557 114 G N 0.902 109.877 108.800 0.292 0.000 2.621 114 G HA2 0.218 4.175 3.960 -0.006 0.000 0.271 114 G HA3 0.218 4.175 3.960 -0.006 0.000 0.271 114 G C 0.615 175.706 174.900 0.318 0.000 1.236 114 G CA -0.369 44.863 45.100 0.219 0.000 0.958 114 G HN 0.510 nan 8.290 nan 0.000 0.512 115 Q N -0.271 119.659 119.800 0.215 0.000 2.472 115 Q HA 0.209 4.546 4.340 -0.006 0.000 0.208 115 Q C 0.871 176.991 176.000 0.200 0.000 0.958 115 Q CA 0.951 56.877 55.803 0.204 0.000 0.932 115 Q CB -0.537 28.266 28.738 0.109 0.000 1.007 115 Q HN 1.818 nan 8.270 nan 0.000 0.508 116 G N 1.001 109.879 108.800 0.131 0.000 2.764 116 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.686 116 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.686 116 G C -0.559 174.280 174.900 -0.103 0.000 1.258 116 G CA -0.142 44.819 45.100 -0.231 0.000 0.846 116 G HN 0.516 nan 8.290 nan 0.000 0.596 117 T N 0.831 115.351 114.554 -0.056 0.000 2.886 117 T HA 0.647 4.994 4.350 -0.006 0.000 0.292 117 T C 0.254 174.971 174.700 0.027 0.000 1.012 117 T CA -0.891 61.208 62.100 -0.002 0.000 0.982 117 T CB 2.258 71.146 68.868 0.033 0.000 1.018 117 T HN 0.984 nan 8.240 nan 0.000 0.451 118 L N 3.500 124.726 121.223 0.005 0.000 2.361 118 L HA 0.448 4.785 4.340 -0.006 0.000 0.278 118 L C -0.833 176.069 176.870 0.052 0.000 1.113 118 L CA -0.409 54.448 54.840 0.028 0.000 0.849 118 L CB 0.654 42.703 42.059 -0.017 0.000 1.155 118 L HN 0.548 nan 8.230 nan 0.000 0.452 119 V N 4.305 124.298 119.914 0.132 0.000 2.370 119 V HA 0.283 4.400 4.120 -0.006 0.000 0.283 119 V C 0.349 176.499 176.094 0.093 0.000 1.023 119 V CA -0.412 61.939 62.300 0.084 0.000 0.857 119 V CB 1.796 33.659 31.823 0.067 0.000 0.985 119 V HN 0.839 nan 8.190 nan 0.000 0.443 120 T N 4.682 119.262 114.554 0.044 0.000 2.792 120 T HA 0.617 4.963 4.350 -0.006 0.000 0.280 120 T C -0.796 173.955 174.700 0.085 0.000 0.990 120 T CA -0.494 61.644 62.100 0.062 0.000 0.960 120 T CB 1.343 70.213 68.868 0.004 0.000 0.939 120 T HN 0.283 nan 8.240 nan 0.000 0.439 121 V N 5.010 124.990 119.914 0.111 0.000 2.364 121 V HA 0.766 4.882 4.120 -0.006 0.000 0.272 121 V C 0.282 176.459 176.094 0.138 0.000 1.036 121 V CA -0.270 62.094 62.300 0.107 0.000 0.880 121 V CB 0.674 32.555 31.823 0.097 0.000 0.991 121 V HN 1.115 nan 8.190 nan 0.000 0.460 122 S N 3.105 118.894 115.700 0.147 0.000 2.597 122 S HA 0.291 4.757 4.470 -0.006 0.000 0.274 122 S C 0.451 175.130 174.600 0.131 0.000 1.132 122 S CA 0.084 58.383 58.200 0.166 0.000 0.835 122 S CB 1.747 65.124 63.200 0.295 0.000 1.092 122 S HN 0.826 nan 8.310 nan 0.000 0.457 123 S N 1.551 117.298 115.700 0.079 0.000 2.575 123 S HA 0.533 5.000 4.470 -0.006 0.000 0.215 123 S C 1.048 175.656 174.600 0.013 0.000 0.966 123 S CA 0.195 58.422 58.200 0.044 0.000 0.911 123 S CB -0.278 62.933 63.200 0.019 0.000 0.780 123 S HN 1.262 nan 8.310 nan 0.000 0.514 124 A N 1.745 124.551 122.820 -0.024 0.000 2.387 124 A HA 0.566 4.883 4.320 -0.006 0.000 0.251 124 A C 0.531 178.095 177.584 -0.032 0.000 1.113 124 A CA -0.180 51.747 52.037 -0.182 0.000 0.794 124 A CB 0.011 18.609 19.000 -0.669 0.000 1.069 124 A HN 0.331 nan 8.150 nan 0.000 0.506 125 S N -0.933 114.729 115.700 -0.062 0.000 2.608 125 S HA 0.500 4.967 4.470 -0.006 0.000 0.291 125 S C 0.188 174.919 174.600 0.219 0.000 1.146 125 S CA -0.420 57.824 58.200 0.073 0.000 1.043 125 S CB 1.174 64.392 63.200 0.029 0.000 1.037 125 S HN 0.754 nan 8.310 nan 0.000 0.520 126 T N 3.489 118.185 114.554 0.237 0.000 2.930 126 T HA 0.243 4.590 4.350 -0.006 0.000 0.306 126 T C -0.119 174.738 174.700 0.261 0.000 1.045 126 T CA 0.216 62.495 62.100 0.298 0.000 1.134 126 T CB 0.154 69.138 68.868 0.193 0.000 0.961 126 T HN 0.362 nan 8.240 nan 0.000 0.545 127 K N 1.299 121.904 120.400 0.341 0.000 2.565 127 K HA 0.474 4.791 4.320 -0.006 0.000 0.251 127 K C -0.198 176.555 176.600 0.255 0.000 0.956 127 K CA -0.617 55.819 56.287 0.249 0.000 0.809 127 K CB 1.723 34.341 32.500 0.197 0.000 1.267 127 K HN 0.786 nan 8.250 nan 0.000 0.438 128 G N 3.802 112.717 108.800 0.191 0.000 2.476 128 G HA2 0.405 4.362 3.960 -0.006 0.000 0.269 128 G HA3 0.405 4.362 3.960 -0.006 0.000 0.269 128 G C -2.432 172.486 174.900 0.030 0.000 1.195 128 G CA -0.902 44.284 45.100 0.143 0.000 0.843 128 G HN 0.346 nan 8.290 nan 0.000 0.545 129 P HA 0.311 nan 4.420 nan 0.000 0.278 129 P C -0.486 176.750 177.300 -0.107 0.000 1.266 129 P CA -0.444 62.632 63.100 -0.041 0.000 0.807 129 P CB 1.590 33.218 31.700 -0.120 0.000 1.094 130 S N -0.345 115.244 115.700 -0.185 0.000 2.509 130 S HA 0.434 4.901 4.470 -0.006 0.000 0.297 130 S C -0.324 173.879 174.600 -0.662 0.000 1.118 130 S CA -0.603 57.337 58.200 -0.434 0.000 1.074 130 S CB 0.926 63.804 63.200 -0.536 0.000 1.038 130 S HN 0.186 nan 8.310 nan 0.000 0.498 131 V N 4.300 123.818 119.914 -0.660 0.000 2.384 131 V HA 0.548 4.665 4.120 -0.006 0.000 0.287 131 V C -0.982 174.816 176.094 -0.493 0.000 1.020 131 V CA -0.486 61.531 62.300 -0.472 0.000 0.850 131 V CB 0.411 32.090 31.823 -0.239 0.000 0.987 131 V HN 0.782 nan 8.190 nan 0.000 0.436 132 F N 5.662 125.635 119.950 0.039 0.000 2.561 132 F HA 0.677 5.201 4.527 -0.006 0.000 0.321 132 F C -2.246 173.592 175.800 0.063 0.000 1.065 132 F CA -2.693 55.335 58.000 0.046 0.000 0.934 132 F CB 2.401 41.429 39.000 0.047 0.000 1.215 132 F HN 0.284 nan 8.300 nan 0.000 0.471 133 P HA 0.303 nan 4.420 nan 0.000 0.282 133 P C -1.121 176.288 177.300 0.181 0.000 1.249 133 P CA -0.307 62.914 63.100 0.202 0.000 0.806 133 P CB 1.619 33.419 31.700 0.165 0.000 0.984 134 L N 2.132 123.461 121.223 0.177 0.000 2.335 134 L HA 0.469 4.806 4.340 -0.006 0.000 0.268 134 L C 0.726 177.661 176.870 0.109 0.000 1.037 134 L CA -0.867 54.052 54.840 0.132 0.000 0.895 134 L CB 0.866 43.009 42.059 0.140 0.000 1.266 134 L HN 0.370 nan 8.230 nan 0.000 0.439 135 A N 5.020 127.893 122.820 0.088 0.000 2.477 135 A HA 0.546 4.863 4.320 -0.006 0.000 0.246 135 A C -2.003 175.607 177.584 0.043 0.000 1.078 135 A CA -0.853 51.227 52.037 0.072 0.000 0.770 135 A CB -0.328 18.711 19.000 0.065 0.000 1.011 135 A HN 0.400 nan 8.150 nan 0.000 0.494 136 P HA 0.375 nan 4.420 nan 0.000 0.272 136 P C 0.091 177.398 177.300 0.013 0.000 1.240 136 P CA 0.482 63.585 63.100 0.004 0.000 0.791 136 P CB 1.144 32.837 31.700 -0.012 0.000 0.978 145 T N 0.504 115.049 114.554 -0.015 0.000 2.875 145 T HA 0.715 5.062 4.350 -0.006 0.000 0.284 145 T C 0.269 174.949 174.700 -0.033 0.000 0.995 145 T CA 0.602 62.685 62.100 -0.027 0.000 1.060 145 T CB 1.295 70.145 68.868 -0.030 0.000 0.967 145 T HN 1.181 nan 8.240 nan 0.000 0.476 146 A N 1.758 124.546 122.820 -0.053 0.000 2.350 146 A HA 0.950 5.266 4.320 -0.006 0.000 0.318 146 A C -0.611 176.916 177.584 -0.095 0.000 1.132 146 A CA -0.825 51.177 52.037 -0.058 0.000 0.811 146 A CB 1.226 20.193 19.000 -0.055 0.000 1.313 146 A HN 1.014 nan 8.150 nan 0.000 0.454 147 A N 0.074 122.842 122.820 -0.086 0.000 2.401 147 A HA 0.847 5.163 4.320 -0.006 0.000 0.310 147 A C -0.767 176.746 177.584 -0.118 0.000 1.075 147 A CA -0.398 51.573 52.037 -0.110 0.000 0.746 147 A CB 0.853 19.824 19.000 -0.049 0.000 1.277 147 A HN 2.058 nan 8.150 nan 0.000 0.425 148 L N -1.226 119.888 121.223 -0.181 0.000 2.600 148 L HA 1.077 5.413 4.340 -0.006 0.000 0.257 148 L C -0.031 176.779 176.870 -0.102 0.000 1.048 148 L CA -0.020 54.747 54.840 -0.122 0.000 0.869 148 L CB 1.398 43.363 42.059 -0.157 0.000 1.482 148 L HN 1.537 nan 8.230 nan 0.000 0.408 149 G N -1.370 107.509 108.800 0.131 0.000 2.427 149 G HA2 0.553 4.510 3.960 -0.006 0.000 0.306 149 G HA3 0.553 4.510 3.960 -0.006 0.000 0.306 149 G C -2.057 173.135 174.900 0.487 0.000 1.280 149 G CA -0.245 45.093 45.100 0.397 0.000 0.837 149 G HN 0.819 nan 8.290 nan 0.000 0.482 150 c N -0.529 118.340 118.600 0.448 0.000 2.609 150 c HA 0.727 5.294 4.570 -0.006 0.000 0.313 150 c C -0.584 173.634 174.090 0.213 0.000 1.175 150 c CA -0.560 55.916 56.329 0.245 0.000 1.434 150 c CB 0.814 43.364 42.510 0.066 0.000 2.005 150 c HN 0.828 nan 8.230 nan 0.000 0.471 151 L N 4.261 125.602 121.223 0.197 0.000 2.272 151 L HA 0.715 5.052 4.340 -0.006 0.000 0.289 151 L C -0.649 176.303 176.870 0.137 0.000 1.032 151 L CA 0.172 55.137 54.840 0.209 0.000 0.810 151 L CB 1.161 43.388 42.059 0.280 0.000 1.205 151 L HN 0.506 nan 8.230 nan 0.000 0.422 152 V N 5.644 125.631 119.914 0.122 0.000 2.277 152 V HA 0.415 4.531 4.120 -0.006 0.000 0.269 152 V C 0.160 176.369 176.094 0.192 0.000 1.036 152 V CA -0.609 61.723 62.300 0.053 0.000 0.821 152 V CB 0.581 32.396 31.823 -0.014 0.000 1.052 152 V HN 0.741 nan 8.190 nan 0.000 0.462 153 K N 2.721 123.206 120.400 0.141 0.000 2.123 153 K HA 0.440 4.757 4.320 -0.006 0.000 0.259 153 K C -0.400 176.314 176.600 0.190 0.000 0.960 153 K CA -0.487 55.925 56.287 0.209 0.000 0.872 153 K CB 0.844 33.513 32.500 0.282 0.000 1.079 153 K HN 0.647 nan 8.250 nan 0.000 0.440 154 D N 2.204 122.693 120.400 0.148 0.000 2.828 154 D HA -0.226 4.411 4.640 -0.006 0.000 0.241 154 D C -1.182 175.194 176.300 0.127 0.000 1.142 154 D CA 1.179 55.230 54.000 0.086 0.000 0.755 154 D CB -1.390 39.464 40.800 0.090 0.000 1.014 154 D HN 0.488 nan 8.370 nan 0.000 0.420 155 Y N -1.529 118.800 120.300 0.049 0.000 2.602 155 Y HA 0.825 5.371 4.550 -0.006 0.000 0.342 155 Y C -0.949 175.087 175.900 0.226 0.000 1.029 155 Y CA -1.748 56.336 58.100 -0.028 0.000 1.080 155 Y CB 1.663 39.891 38.460 -0.388 0.000 1.284 155 Y HN -0.025 nan 8.280 nan 0.000 0.485 156 F N 2.701 122.785 119.950 0.223 0.000 2.669 156 F HA 0.585 5.109 4.527 -0.005 0.000 0.315 156 F C -3.056 172.987 175.800 0.404 0.000 1.109 156 F CA -1.868 56.311 58.000 0.298 0.000 1.028 156 F CB 2.195 41.288 39.000 0.156 0.000 1.287 156 F HN 0.450 nan 8.300 nan 0.000 0.452 157 P HA 0.251 nan 4.420 nan 0.000 0.306 157 P C -0.909 176.321 177.300 -0.117 0.000 1.309 157 P CA -0.227 62.353 63.100 -0.866 0.000 0.759 157 P CB 1.134 32.392 31.700 -0.736 0.000 1.314 158 E N 0.052 120.070 120.200 -0.304 0.000 2.392 158 E HA 0.243 4.590 4.350 -0.006 0.000 0.256 158 E C -1.867 174.699 176.600 -0.056 0.000 1.145 158 E CA -0.962 55.346 56.400 -0.154 0.000 0.929 158 E CB -0.140 29.338 29.700 -0.371 0.000 0.998 158 E HN 0.421 nan 8.360 nan 0.000 0.442 159 P HA 0.365 nan 4.420 nan 0.000 0.291 159 P C -1.001 176.303 177.300 0.007 0.000 1.304 159 P CA -0.661 62.435 63.100 -0.006 0.000 0.929 159 P CB 1.516 33.193 31.700 -0.038 0.000 1.317 160 V N -0.474 119.387 119.914 -0.088 0.000 2.769 160 V HA 0.507 4.624 4.120 -0.006 0.000 0.312 160 V C -0.097 175.928 176.094 -0.114 0.000 1.061 160 V CA -0.287 61.897 62.300 -0.193 0.000 0.931 160 V CB 2.191 33.680 31.823 -0.556 0.000 1.010 160 V HN 0.598 nan 8.190 nan 0.000 0.433 161 T N 3.398 117.889 114.554 -0.105 0.000 2.829 161 T HA 0.725 5.072 4.350 -0.006 0.000 0.280 161 T C -1.132 173.512 174.700 -0.093 0.000 0.999 161 T CA -0.272 61.783 62.100 -0.075 0.000 0.983 161 T CB 1.351 70.182 68.868 -0.061 0.000 0.968 161 T HN 0.422 nan 8.240 nan 0.000 0.446 162 V N 3.704 123.576 119.914 -0.071 0.000 2.686 162 V HA 0.723 4.839 4.120 -0.006 0.000 0.306 162 V C -0.293 175.749 176.094 -0.086 0.000 1.065 162 V CA -0.896 61.336 62.300 -0.114 0.000 0.894 162 V CB 1.975 33.744 31.823 -0.090 0.000 1.004 162 V HN 1.039 nan 8.190 nan 0.000 0.424 163 S N 2.161 117.761 115.700 -0.166 0.000 2.667 163 S HA 0.852 5.318 4.470 -0.006 0.000 0.292 163 S C -1.740 172.715 174.600 -0.242 0.000 1.126 163 S CA -0.857 57.302 58.200 -0.069 0.000 0.881 163 S CB 2.012 65.199 63.200 -0.023 0.000 1.132 163 S HN 0.536 nan 8.310 nan 0.000 0.492 164 W N 0.781 122.090 121.300 0.016 0.000 2.656 164 W HA 0.546 5.203 4.660 -0.006 0.000 0.327 164 W C -0.183 176.363 176.519 0.045 0.000 1.041 164 W CA -0.191 57.179 57.345 0.042 0.000 1.229 164 W CB 0.887 30.378 29.460 0.052 0.000 1.397 164 W HN 0.831 nan 8.180 nan 0.000 0.479 165 N N 1.842 120.677 118.700 0.225 0.000 2.716 165 N HA -0.244 4.492 4.740 -0.006 0.000 0.250 165 N C 0.232 175.785 175.510 0.073 0.000 1.033 165 N CA 1.670 54.804 53.050 0.139 0.000 0.727 165 N CB -1.641 36.946 38.487 0.167 0.000 0.950 165 N HN 0.512 nan 8.380 nan 0.000 0.541 166 S N -2.844 112.874 115.700 0.031 0.000 3.561 166 S HA -0.150 4.316 4.470 -0.006 0.000 0.318 166 S C 1.345 175.961 174.600 0.027 0.000 1.181 166 S CA 1.770 59.977 58.200 0.011 0.000 0.916 166 S CB -1.434 61.769 63.200 0.005 0.000 0.966 166 S HN 1.621 nan 8.310 nan 0.000 0.550 167 G N -0.675 108.158 108.800 0.055 0.000 2.213 167 G HA2 -0.128 3.828 3.960 -0.006 0.000 0.226 167 G HA3 -0.128 3.828 3.960 -0.006 0.000 0.226 167 G C 0.879 175.816 174.900 0.063 0.000 0.992 167 G CA 0.897 46.030 45.100 0.055 0.000 0.632 167 G HN 1.622 nan 8.290 nan 0.000 0.511 168 A N -0.737 122.124 122.820 0.068 0.000 2.015 168 A HA 0.537 4.854 4.320 -0.006 0.000 0.219 168 A C 1.222 178.852 177.584 0.078 0.000 1.163 168 A CA 1.749 53.822 52.037 0.060 0.000 0.646 168 A CB 0.006 19.036 19.000 0.050 0.000 0.806 168 A HN 1.316 nan 8.150 nan 0.000 0.448 169 L N 0.855 122.154 121.223 0.127 0.000 2.276 169 L HA 0.492 4.829 4.340 -0.006 0.000 0.286 169 L C 0.802 177.739 176.870 0.111 0.000 1.024 169 L CA 0.909 55.827 54.840 0.130 0.000 0.826 169 L CB 1.385 43.572 42.059 0.214 0.000 1.211 169 L HN 0.268 nan 8.230 nan 0.000 0.422 170 T N -1.013 113.566 114.554 0.041 0.000 2.992 170 T HA 0.164 4.510 4.350 -0.006 0.000 0.255 170 T C 0.717 175.385 174.700 -0.054 0.000 0.938 170 T CA 0.466 62.573 62.100 0.013 0.000 0.895 170 T CB -0.130 68.746 68.868 0.014 0.000 1.221 170 T HN 0.552 nan 8.240 nan 0.000 0.512 171 S N 0.834 116.500 115.700 -0.057 0.000 2.548 171 S HA 0.477 4.944 4.470 -0.006 0.000 0.277 171 S C 1.611 176.121 174.600 -0.151 0.000 1.315 171 S CA 0.607 58.753 58.200 -0.089 0.000 1.050 171 S CB 0.059 63.226 63.200 -0.056 0.000 0.918 171 S HN 1.584 nan 8.310 nan 0.000 0.497 172 G N 2.123 110.802 108.800 -0.202 0.000 2.184 172 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.264 172 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.264 172 G C 0.076 174.724 174.900 -0.420 0.000 0.975 172 G CA 0.187 45.126 45.100 -0.269 0.000 0.642 172 G HN 1.140 nan 8.290 nan 0.000 0.536 173 V N 2.037 121.698 119.914 -0.422 0.000 2.546 173 V HA 0.572 4.688 4.120 -0.006 0.000 0.284 173 V C 0.079 175.843 176.094 -0.550 0.000 1.050 173 V CA -0.560 61.496 62.300 -0.407 0.000 0.981 173 V CB 1.489 33.203 31.823 -0.181 0.000 0.990 173 V HN 0.353 nan 8.190 nan 0.000 0.474 174 H N 2.102 121.081 119.070 -0.151 0.000 3.078 174 H HA 0.348 4.901 4.556 -0.006 0.000 0.319 174 H C -0.485 174.664 175.328 -0.298 0.000 0.995 174 H CA -0.434 55.440 56.048 -0.290 0.000 1.417 174 H CB 1.828 31.328 29.762 -0.437 0.000 1.598 174 H HN 0.528 nan 8.280 nan 0.000 0.515 175 T N 5.100 119.592 114.554 -0.103 0.000 2.753 175 T HA 0.269 4.616 4.350 -0.006 0.000 0.297 175 T C 0.462 175.100 174.700 -0.103 0.000 0.981 175 T CA -0.452 61.652 62.100 0.006 0.000 0.956 175 T CB -0.100 68.814 68.868 0.077 0.000 0.936 175 T HN 0.160 nan 8.240 nan 0.000 0.463 176 F N 3.986 124.017 119.950 0.134 0.000 2.450 176 F HA 0.325 4.849 4.527 -0.005 0.000 0.339 176 F C -1.532 174.327 175.800 0.098 0.000 1.146 176 F CA -2.113 55.949 58.000 0.103 0.000 1.267 176 F CB -0.119 38.937 39.000 0.094 0.000 1.178 176 F HN 0.343 nan 8.300 nan 0.000 0.585 177 P HA 0.162 nan 4.420 nan 0.000 0.268 177 P C -0.919 176.509 177.300 0.213 0.000 1.205 177 P CA -0.295 62.914 63.100 0.181 0.000 0.771 177 P CB 0.476 32.267 31.700 0.152 0.000 0.858 178 A N 2.840 125.771 122.820 0.186 0.000 2.445 178 A HA 0.328 4.645 4.320 -0.006 0.000 0.242 178 A C -0.116 177.621 177.584 0.255 0.000 1.075 178 A CA -0.093 52.084 52.037 0.235 0.000 0.777 178 A CB 0.149 19.267 19.000 0.197 0.000 1.013 178 A HN 0.444 nan 8.150 nan 0.000 0.493 179 V N 3.683 123.749 119.914 0.254 0.000 2.555 179 V HA 0.403 4.520 4.120 -0.006 0.000 0.302 179 V C -0.248 175.930 176.094 0.139 0.000 1.038 179 V CA -0.846 61.566 62.300 0.186 0.000 0.887 179 V CB 1.612 33.495 31.823 0.100 0.000 0.991 179 V HN 0.823 nan 8.190 nan 0.000 0.434 180 L N 6.114 127.352 121.223 0.025 0.000 2.313 180 L HA 0.389 4.725 4.340 -0.006 0.000 0.282 180 L C 0.381 177.157 176.870 -0.157 0.000 1.092 180 L CA -0.020 54.656 54.840 -0.274 0.000 0.831 180 L CB 1.149 43.044 42.059 -0.273 0.000 1.159 180 L HN 0.776 nan 8.230 nan 0.000 0.442 181 Q N 1.219 120.911 119.800 -0.179 0.000 2.317 181 Q HA 0.076 4.413 4.340 -0.006 0.000 0.229 181 Q C 1.191 177.128 176.000 -0.105 0.000 0.984 181 Q CA -0.077 55.665 55.803 -0.101 0.000 0.911 181 Q CB 1.196 29.887 28.738 -0.079 0.000 1.217 181 Q HN 0.777 nan 8.270 nan 0.000 0.501 182 S N -0.873 114.786 115.700 -0.069 0.000 2.595 182 S HA -0.132 4.335 4.470 -0.006 0.000 0.235 182 S C 1.499 176.055 174.600 -0.074 0.000 0.974 182 S CA 0.951 59.113 58.200 -0.063 0.000 0.942 182 S CB -0.226 62.949 63.200 -0.042 0.000 0.766 182 S HN 0.628 nan 8.310 nan 0.000 0.536 183 S N 0.198 115.847 115.700 -0.084 0.000 2.558 183 S HA 0.455 4.922 4.470 -0.006 0.000 0.217 183 S C 1.595 176.117 174.600 -0.130 0.000 0.975 183 S CA 0.382 58.530 58.200 -0.088 0.000 0.912 183 S CB -0.447 62.713 63.200 -0.067 0.000 0.776 183 S HN 1.365 nan 8.310 nan 0.000 0.526 184 G N 0.645 109.345 108.800 -0.167 0.000 2.157 184 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.239 184 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.239 184 G C -0.172 174.566 174.900 -0.269 0.000 0.982 184 G CA 0.247 45.209 45.100 -0.230 0.000 0.650 184 G HN 0.525 nan 8.290 nan 0.000 0.527 185 L N -0.372 120.719 121.223 -0.222 0.000 2.330 185 L HA 0.709 5.046 4.340 -0.006 0.000 0.271 185 L C 0.429 177.106 176.870 -0.322 0.000 1.013 185 L CA -1.521 53.218 54.840 -0.168 0.000 0.816 185 L CB 1.165 43.178 42.059 -0.076 0.000 1.287 185 L HN 0.067 nan 8.230 nan 0.000 0.435 186 Y N 0.316 120.419 120.300 -0.329 0.000 2.374 186 Y HA 0.494 5.041 4.550 -0.005 0.000 0.322 186 Y C 0.536 176.148 175.900 -0.480 0.000 1.275 186 Y CA -0.054 57.747 58.100 -0.499 0.000 1.307 186 Y CB 1.821 39.739 38.460 -0.903 0.000 1.282 186 Y HN 0.491 nan 8.280 nan 0.000 0.509 187 S N 1.883 117.592 115.700 0.015 0.000 2.535 187 S HA 0.747 5.214 4.470 -0.006 0.000 0.272 187 S C -2.038 172.719 174.600 0.260 0.000 1.149 187 S CA -0.676 57.629 58.200 0.175 0.000 0.888 187 S CB 0.632 63.902 63.200 0.117 0.000 1.110 187 S HN 0.666 nan 8.310 nan 0.000 0.463 188 L N 1.077 122.491 121.223 0.318 0.000 2.469 188 L HA 0.958 5.295 4.340 -0.006 0.000 0.256 188 L C -0.814 176.203 176.870 0.246 0.000 1.006 188 L CA -0.404 54.602 54.840 0.276 0.000 0.832 188 L CB 1.478 43.719 42.059 0.303 0.000 1.421 188 L HN 0.470 nan 8.230 nan 0.000 0.410 189 S N 0.283 116.152 115.700 0.282 0.000 2.536 189 S HA 0.832 5.299 4.470 -0.006 0.000 0.298 189 S C -0.986 173.876 174.600 0.436 0.000 1.083 189 S CA -0.549 57.835 58.200 0.306 0.000 0.995 189 S CB 1.657 64.994 63.200 0.230 0.000 1.058 189 S HN 0.885 nan 8.310 nan 0.000 0.488 190 S N 1.817 117.756 115.700 0.397 0.000 2.532 190 S HA 0.794 5.261 4.470 -0.006 0.000 0.299 190 S C -1.120 173.771 174.600 0.485 0.000 1.105 190 S CA -0.432 58.030 58.200 0.438 0.000 1.018 190 S CB 0.862 64.320 63.200 0.430 0.000 1.021 190 S HN 0.458 nan 8.310 nan 0.000 0.483 191 V N 4.053 124.162 119.914 0.325 0.000 3.102 191 V HA 0.895 5.012 4.120 -0.006 0.000 0.312 191 V C -0.781 175.178 176.094 -0.226 0.000 1.135 191 V CA -0.505 61.864 62.300 0.115 0.000 1.022 191 V CB 2.214 34.201 31.823 0.273 0.000 1.056 191 V HN 0.764 nan 8.190 nan 0.000 0.436 192 V N 2.217 121.877 119.914 -0.424 0.000 3.000 192 V HA 0.704 4.821 4.120 -0.006 0.000 0.300 192 V C -0.583 175.272 176.094 -0.398 0.000 1.251 192 V CA -0.035 61.944 62.300 -0.535 0.000 0.972 192 V CB 2.806 34.067 31.823 -0.937 0.000 1.065 192 V HN 1.063 nan 8.190 nan 0.000 0.431 193 T N 3.492 117.874 114.554 -0.287 0.000 2.829 193 T HA 0.841 5.188 4.350 -0.006 0.000 0.282 193 T C -0.354 174.210 174.700 -0.226 0.000 0.990 193 T CA -0.189 61.786 62.100 -0.208 0.000 1.028 193 T CB 1.370 70.172 68.868 -0.110 0.000 0.951 193 T HN 1.675 nan 8.240 nan 0.000 0.460 194 V N -1.105 118.682 119.914 -0.212 0.000 3.159 194 V HA 0.839 4.955 4.120 -0.006 0.000 0.308 194 V C -3.259 172.792 176.094 -0.072 0.000 1.190 194 V CA -3.291 58.913 62.300 -0.159 0.000 1.037 194 V CB 1.590 33.245 31.823 -0.281 0.000 1.060 194 V HN 0.657 nan 8.190 nan 0.000 0.437 195 P HA 0.276 nan 4.420 nan 0.000 0.276 195 P C 0.872 178.182 177.300 0.017 0.000 1.230 195 P CA 0.270 63.373 63.100 0.004 0.000 0.776 195 P CB 1.426 33.138 31.700 0.021 0.000 0.888 196 S N 2.920 118.623 115.700 0.005 0.000 2.370 196 S HA -0.168 4.298 4.470 -0.006 0.000 0.226 196 S C 1.842 176.460 174.600 0.030 0.000 1.033 196 S CA 2.123 60.330 58.200 0.012 0.000 1.011 196 S CB -0.976 62.226 63.200 0.004 0.000 0.852 196 S HN 0.574 nan 8.310 nan 0.000 0.457 197 S N 0.893 116.609 115.700 0.028 0.000 2.500 197 S HA -0.058 4.409 4.470 -0.006 0.000 0.239 197 S C 1.762 176.388 174.600 0.044 0.000 0.989 197 S CA 1.246 59.464 58.200 0.030 0.000 0.951 197 S CB -0.698 62.515 63.200 0.022 0.000 0.759 197 S HN 0.709 nan 8.310 nan 0.000 0.523 198 S N 0.774 116.514 115.700 0.066 0.000 2.575 198 S HA 0.274 4.740 4.470 -0.006 0.000 0.215 198 S C 1.538 176.218 174.600 0.134 0.000 0.966 198 S CA -0.245 58.011 58.200 0.093 0.000 0.911 198 S CB -0.622 62.658 63.200 0.135 0.000 0.780 198 S HN 0.528 nan 8.310 nan 0.000 0.514 199 L N 1.062 122.358 121.223 0.122 0.000 2.093 199 L HA 0.061 4.397 4.340 -0.006 0.000 0.208 199 L C 2.897 179.830 176.870 0.104 0.000 1.085 199 L CA 1.305 56.231 54.840 0.144 0.000 0.755 199 L CB -1.029 41.086 42.059 0.093 0.000 0.904 199 L HN 0.552 nan 8.230 nan 0.000 0.435 200 G N -0.494 108.345 108.800 0.065 0.000 2.402 200 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.216 200 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.216 200 G C 1.596 176.514 174.900 0.030 0.000 1.162 200 G CA 1.244 46.371 45.100 0.045 0.000 0.777 200 G HN 0.398 nan 8.290 nan 0.000 0.539 201 T N -0.635 113.931 114.554 0.021 0.000 2.901 201 T HA 0.113 4.460 4.350 -0.006 0.000 0.252 201 T C 1.241 175.909 174.700 -0.053 0.000 1.035 201 T CA 0.558 62.654 62.100 -0.008 0.000 1.142 201 T CB -0.111 68.754 68.868 -0.006 0.000 0.869 201 T HN 0.295 nan 8.240 nan 0.000 0.442 202 Q N 2.110 121.857 119.800 -0.088 0.000 2.327 202 Q HA 0.301 4.638 4.340 -0.006 0.000 0.254 202 Q C -0.910 174.838 176.000 -0.419 0.000 0.952 202 Q CA 0.257 55.897 55.803 -0.272 0.000 0.884 202 Q CB 0.634 29.152 28.738 -0.366 0.000 1.224 202 Q HN 0.152 nan 8.270 nan 0.000 0.422 203 T N 4.842 119.157 114.554 -0.399 0.000 2.806 203 T HA 0.372 4.718 4.350 -0.006 0.000 0.290 203 T C -1.138 173.318 174.700 -0.407 0.000 0.966 203 T CA -0.005 61.932 62.100 -0.272 0.000 1.060 203 T CB 0.137 68.938 68.868 -0.113 0.000 0.927 203 T HN 0.442 nan 8.240 nan 0.000 0.485 204 Y N 3.514 123.895 120.300 0.134 0.000 2.326 204 Y HA 0.505 5.052 4.550 -0.006 0.000 0.331 204 Y C -0.032 176.031 175.900 0.271 0.000 0.962 204 Y CA -1.188 57.060 58.100 0.245 0.000 1.167 204 Y CB 1.000 39.612 38.460 0.253 0.000 1.148 204 Y HN 0.344 nan 8.280 nan 0.000 0.463 205 I N 3.774 124.555 120.570 0.352 0.000 2.465 205 I HA 0.307 4.474 4.170 -0.006 0.000 0.291 205 I C -0.135 175.864 176.117 -0.197 0.000 1.014 205 I CA -1.089 60.265 61.300 0.090 0.000 1.093 205 I CB 1.188 39.200 38.000 0.021 0.000 1.267 205 I HN 0.658 nan 8.210 nan 0.000 0.431 206 c N 3.781 122.027 118.600 -0.589 0.000 2.341 206 c HA 0.649 5.216 4.570 -0.006 0.000 0.338 206 c C -0.066 173.711 174.090 -0.522 0.000 1.257 206 c CA -0.796 54.877 56.329 -1.092 0.000 1.883 206 c CB -0.381 41.252 42.510 -1.463 0.000 2.334 206 c HN 0.805 nan 8.230 nan 0.000 0.524 207 N N 2.011 120.452 118.700 -0.433 0.000 2.501 207 N HA 0.536 5.273 4.740 -0.006 0.000 0.245 207 N C -0.802 174.569 175.510 -0.231 0.000 0.974 207 N CA -0.428 52.474 53.050 -0.246 0.000 0.941 207 N CB 1.618 40.008 38.487 -0.161 0.000 1.122 207 N HN 0.648 nan 8.380 nan 0.000 0.507 208 V N 2.129 121.924 119.914 -0.199 0.000 2.481 208 V HA 0.379 4.496 4.120 -0.006 0.000 0.286 208 V C -0.013 176.005 176.094 -0.126 0.000 1.042 208 V CA -0.742 61.455 62.300 -0.172 0.000 0.928 208 V CB 1.296 33.012 31.823 -0.179 0.000 0.986 208 V HN 0.760 nan 8.190 nan 0.000 0.462 209 N N 1.511 120.143 118.700 -0.112 0.000 2.430 209 N HA 0.374 5.110 4.740 -0.006 0.000 0.290 209 N C -1.480 173.998 175.510 -0.053 0.000 1.063 209 N CA -0.593 52.411 53.050 -0.076 0.000 0.883 209 N CB 1.128 39.572 38.487 -0.071 0.000 1.465 209 N HN 0.866 nan 8.380 nan 0.000 0.493 210 H N 3.025 122.005 119.070 -0.150 0.000 2.632 210 H HA 0.323 4.876 4.556 -0.006 0.000 0.258 210 H C 0.454 175.729 175.328 -0.088 0.000 1.278 210 H CA -0.314 55.639 56.048 -0.158 0.000 1.352 210 H CB 0.597 30.254 29.762 -0.175 0.000 1.418 210 H HN 0.555 nan 8.280 nan 0.000 0.513 211 K N 3.158 123.409 120.400 -0.249 0.000 2.044 211 K HA -0.100 4.217 4.320 -0.006 0.000 0.210 211 K C -0.868 175.535 176.600 -0.329 0.000 1.049 211 K CA 1.839 57.987 56.287 -0.231 0.000 0.927 211 K CB -0.614 31.796 32.500 -0.150 0.000 0.713 211 K HN 0.476 nan 8.250 nan 0.000 0.443 212 P HA -0.177 nan 4.420 nan 0.000 0.218 212 P C 0.720 177.860 177.300 -0.265 0.000 1.146 212 P CA 1.562 64.434 63.100 -0.379 0.000 0.813 212 P CB 0.081 31.559 31.700 -0.370 0.000 0.778 213 S N -3.450 112.054 115.700 -0.325 0.000 2.650 213 S HA 0.188 4.655 4.470 -0.006 0.000 0.240 213 S C 0.426 175.020 174.600 -0.011 0.000 1.007 213 S CA -0.396 57.792 58.200 -0.019 0.000 0.984 213 S CB -1.207 62.130 63.200 0.228 0.000 0.910 213 S HN 0.023 nan 8.310 nan 0.000 0.509 214 N N 0.927 119.581 118.700 -0.077 0.000 2.721 214 N HA -0.128 4.608 4.740 -0.006 0.000 0.249 214 N C -1.106 174.397 175.510 -0.011 0.000 1.072 214 N CA 1.097 54.120 53.050 -0.044 0.000 0.710 214 N CB -1.411 37.059 38.487 -0.028 0.000 0.993 214 N HN 0.456 nan 8.380 nan 0.000 0.547 215 T N 0.736 115.299 114.554 0.016 0.000 2.771 215 T HA 0.436 4.782 4.350 -0.006 0.000 0.281 215 T C 0.085 174.782 174.700 -0.005 0.000 0.982 215 T CA -0.306 61.809 62.100 0.025 0.000 0.978 215 T CB 1.723 70.634 68.868 0.072 0.000 0.930 215 T HN 0.049 nan 8.240 nan 0.000 0.447 216 K N 2.265 122.648 120.400 -0.028 0.000 2.443 216 K HA 0.727 5.044 4.320 -0.006 0.000 0.252 216 K C -1.497 175.069 176.600 -0.057 0.000 0.933 216 K CA -0.724 55.534 56.287 -0.048 0.000 0.792 216 K CB 2.199 34.672 32.500 -0.045 0.000 1.185 216 K HN 0.316 nan 8.250 nan 0.000 0.425 217 V N 2.312 122.179 119.914 -0.079 0.000 2.808 217 V HA 0.291 4.407 4.120 -0.006 0.000 0.308 217 V C -1.339 174.691 176.094 -0.105 0.000 1.099 217 V CA -1.010 61.239 62.300 -0.086 0.000 0.920 217 V CB 2.246 34.009 31.823 -0.101 0.000 1.014 217 V HN 0.723 nan 8.190 nan 0.000 0.425 218 D N 3.420 123.767 120.400 -0.089 0.000 2.381 218 D HA 0.504 5.141 4.640 -0.006 0.000 0.235 218 D C -0.505 175.746 176.300 -0.082 0.000 1.068 218 D CA -0.485 53.457 54.000 -0.098 0.000 0.832 218 D CB 2.271 43.030 40.800 -0.068 0.000 1.101 218 D HN 0.433 nan 8.370 nan 0.000 0.515 219 K N 1.900 122.237 120.400 -0.106 0.000 2.413 219 K HA 0.270 4.587 4.320 -0.006 0.000 0.257 219 K C -0.744 175.845 176.600 -0.018 0.000 0.946 219 K CA -0.831 55.421 56.287 -0.058 0.000 0.823 219 K CB 1.270 33.728 32.500 -0.069 0.000 1.109 219 K HN 0.102 nan 8.250 nan 0.000 0.427 220 K N 3.335 123.755 120.400 0.032 0.000 2.276 220 K HA 0.337 4.653 4.320 -0.006 0.000 0.283 220 K C -1.112 175.567 176.600 0.131 0.000 1.044 220 K CA -0.601 55.737 56.287 0.085 0.000 0.944 220 K CB 0.796 33.337 32.500 0.068 0.000 1.012 220 K HN 0.375 nan 8.250 nan 0.000 0.472 221 V N 5.575 125.621 119.914 0.219 0.000 2.384 221 V HA 0.328 4.445 4.120 -0.006 0.000 0.287 221 V C -0.479 175.750 176.094 0.225 0.000 1.020 221 V CA -0.560 61.880 62.300 0.234 0.000 0.850 221 V CB 1.021 33.043 31.823 0.331 0.000 0.987 221 V HN 1.003 nan 8.190 nan 0.000 0.436 222 E N 4.742 125.039 120.200 0.161 0.000 2.429 222 E HA 0.651 4.997 4.350 -0.006 0.000 0.276 222 E C -3.106 173.555 176.600 0.103 0.000 0.953 222 E CA -2.473 54.011 56.400 0.140 0.000 0.787 222 E CB 1.870 31.637 29.700 0.112 0.000 1.307 222 E HN 0.326 nan 8.360 nan 0.000 0.458 223 P HA -0.018 nan 4.420 nan 0.000 0.266 223 P C -0.565 176.768 177.300 0.055 0.000 1.193 223 P CA -0.036 63.102 63.100 0.063 0.000 0.770 223 P CB 0.478 32.212 31.700 0.056 0.000 0.836 224 K N 0.000 120.427 120.400 0.045 0.000 2.780 224 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 224 K CA 0.000 56.311 56.287 0.040 0.000 0.838 224 K CB 0.000 32.520 32.500 0.033 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543