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 2uyl_1_M DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPPS LPVSLGDQAS IScRSSQSIV HSNGDTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLEI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR 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 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 L N 1.672 122.887 121.223 -0.013 0.000 2.315 2 L HA 0.258 4.598 4.340 -0.000 0.000 0.283 2 L C -0.002 176.859 176.870 -0.015 0.000 1.089 2 L CA -0.248 54.588 54.840 -0.007 0.000 0.833 2 L CB 0.511 42.568 42.059 -0.003 0.000 1.170 2 L HN 0.365 nan 8.230 nan 0.000 0.442 3 V N 5.405 125.321 119.914 0.005 0.000 2.498 3 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 3 V C 0.253 176.359 176.094 0.020 0.000 1.048 3 V CA -0.405 61.905 62.300 0.016 0.000 0.967 3 V CB 1.324 33.163 31.823 0.027 0.000 0.988 3 V HN 0.600 nan 8.190 nan 0.000 0.473 4 M N 4.713 124.327 119.600 0.024 0.000 2.167 4 M HA 0.398 4.878 4.480 -0.000 0.000 0.333 4 M C -0.275 176.067 176.300 0.070 0.000 1.030 4 M CA -0.221 55.097 55.300 0.030 0.000 0.963 4 M CB 1.208 33.804 32.600 -0.006 0.000 1.589 4 M HN 0.480 nan 8.290 nan 0.000 0.431 5 T N 3.776 118.378 114.554 0.080 0.000 2.772 5 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 5 T C -0.010 174.760 174.700 0.116 0.000 0.994 5 T CA -0.594 61.562 62.100 0.092 0.000 0.951 5 T CB 1.237 70.153 68.868 0.081 0.000 0.933 5 T HN 0.487 nan 8.240 nan 0.000 0.447 6 Q N 2.035 121.913 119.800 0.129 0.000 2.256 6 Q HA 0.648 4.988 4.340 -0.000 0.000 0.257 6 Q C -0.080 175.998 176.000 0.131 0.000 0.936 6 Q CA -0.849 55.051 55.803 0.162 0.000 0.903 6 Q CB 1.783 30.634 28.738 0.188 0.000 1.263 6 Q HN 0.786 nan 8.270 nan 0.000 0.440 7 T N -0.984 113.651 114.554 0.136 0.000 2.909 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 7 T C -2.773 171.980 174.700 0.088 0.000 1.073 7 T CA -2.110 60.048 62.100 0.097 0.000 0.999 7 T CB 1.827 70.742 68.868 0.078 0.000 1.098 7 T HN 0.232 nan 8.240 nan 0.000 0.477 8 P HA 0.368 nan 4.420 nan 0.000 0.276 8 P C -2.184 175.153 177.300 0.061 0.000 1.261 8 P CA -1.695 61.437 63.100 0.053 0.000 0.800 8 P CB 0.082 31.804 31.700 0.037 0.000 1.066 9 P HA 0.015 nan 4.420 nan 0.000 0.220 9 P C 0.417 177.747 177.300 0.049 0.000 1.152 9 P CA 1.318 64.449 63.100 0.052 0.000 0.812 9 P CB 0.299 32.026 31.700 0.046 0.000 0.792 10 S N -0.542 115.186 115.700 0.046 0.000 2.526 10 S HA 0.627 5.096 4.470 -0.000 0.000 0.293 10 S C -1.519 173.108 174.600 0.045 0.000 1.092 10 S CA -0.449 57.780 58.200 0.049 0.000 0.980 10 S CB 0.584 63.811 63.200 0.045 0.000 1.048 10 S HN -0.152 nan 8.310 nan 0.000 0.483 11 L N 6.396 127.649 121.223 0.049 0.000 2.492 11 L HA 0.529 4.869 4.340 -0.000 0.000 0.258 11 L C -2.624 174.270 176.870 0.040 0.000 1.028 11 L CA -1.846 53.013 54.840 0.030 0.000 0.900 11 L CB 1.593 43.654 42.059 0.004 0.000 1.191 11 L HN 0.342 nan 8.230 nan 0.000 0.459 12 P HA 0.318 nan 4.420 nan 0.000 0.276 12 P C -1.063 176.255 177.300 0.030 0.000 1.243 12 P CA 0.049 63.181 63.100 0.055 0.000 0.768 12 P CB 1.292 33.032 31.700 0.067 0.000 0.856 13 V N 0.624 120.552 119.914 0.023 0.000 2.925 13 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 13 V C 0.187 176.275 176.094 -0.009 0.000 1.104 13 V CA -0.938 61.360 62.300 -0.003 0.000 0.954 13 V CB 1.730 33.538 31.823 -0.026 0.000 1.022 13 V HN 0.383 nan 8.190 nan 0.000 0.427 14 S N 1.957 117.645 115.700 -0.020 0.000 2.603 14 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 14 S C -0.122 174.451 174.600 -0.045 0.000 1.317 14 S CA -0.421 57.758 58.200 -0.035 0.000 1.012 14 S CB 1.062 64.244 63.200 -0.031 0.000 0.926 14 S HN 0.686 nan 8.310 nan 0.000 0.539 15 L N 2.063 123.252 121.223 -0.055 0.000 2.499 15 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 15 L C 1.352 178.191 176.870 -0.051 0.000 1.195 15 L CA 1.496 56.303 54.840 -0.055 0.000 0.882 15 L CB -0.118 41.906 42.059 -0.060 0.000 1.133 15 L HN 0.995 nan 8.230 nan 0.000 0.483 16 G N 2.043 110.809 108.800 -0.056 0.000 2.268 16 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.240 16 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.240 16 G C 0.352 175.214 174.900 -0.063 0.000 1.010 16 G CA 0.091 45.156 45.100 -0.057 0.000 0.618 16 G HN 0.604 nan 8.290 nan 0.000 0.516 17 D N 0.866 121.229 120.400 -0.060 0.000 2.364 17 D HA 0.411 5.051 4.640 -0.000 0.000 0.236 17 D C 0.891 177.139 176.300 -0.086 0.000 1.221 17 D CA 0.432 54.394 54.000 -0.063 0.000 0.891 17 D CB 0.433 41.201 40.800 -0.054 0.000 1.190 17 D HN 0.659 nan 8.370 nan 0.000 0.449 18 Q N -0.115 119.633 119.800 -0.086 0.000 2.293 18 Q HA 0.497 4.837 4.340 -0.000 0.000 0.251 18 Q C -1.473 174.458 176.000 -0.115 0.000 0.930 18 Q CA -0.570 55.168 55.803 -0.108 0.000 0.893 18 Q CB 0.916 29.599 28.738 -0.091 0.000 1.215 18 Q HN 0.409 nan 8.270 nan 0.000 0.425 19 A N 2.809 125.536 122.820 -0.155 0.000 2.386 19 A HA 0.664 4.984 4.320 -0.000 0.000 0.311 19 A C -1.183 176.289 177.584 -0.186 0.000 1.068 19 A CA -0.574 51.366 52.037 -0.162 0.000 0.743 19 A CB 2.104 20.988 19.000 -0.194 0.000 1.258 19 A HN 0.629 nan 8.150 nan 0.000 0.429 20 S N 1.848 117.455 115.700 -0.154 0.000 2.594 20 S HA 0.747 5.217 4.470 -0.000 0.000 0.296 20 S C -1.079 173.439 174.600 -0.137 0.000 1.124 20 S CA -0.447 57.663 58.200 -0.150 0.000 1.011 20 S CB 0.298 63.441 63.200 -0.095 0.000 1.016 20 S HN 0.555 nan 8.310 nan 0.000 0.485 21 I N 3.793 124.255 120.570 -0.180 0.000 2.466 21 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 21 I C -0.115 176.031 176.117 0.048 0.000 1.026 21 I CA -0.552 60.689 61.300 -0.099 0.000 1.078 21 I CB 2.304 40.179 38.000 -0.209 0.000 1.249 21 I HN 0.695 nan 8.210 nan 0.000 0.429 22 S N 5.354 121.157 115.700 0.171 0.000 2.578 22 S HA 0.647 5.117 4.470 -0.000 0.000 0.301 22 S C -0.976 173.843 174.600 0.365 0.000 1.091 22 S CA -0.552 57.811 58.200 0.271 0.000 1.032 22 S CB 1.982 65.276 63.200 0.157 0.000 1.064 22 S HN 0.754 nan 8.310 nan 0.000 0.508 23 c N 3.673 122.518 118.600 0.408 0.000 2.397 23 c HA 0.704 5.274 4.570 -0.000 0.000 0.325 23 c C -0.574 173.679 174.090 0.271 0.000 1.201 23 c CA -0.457 56.052 56.329 0.300 0.000 1.377 23 c CB 0.245 42.873 42.510 0.196 0.000 2.038 23 c HN 1.065 nan 8.230 nan 0.000 0.457 24 R N 3.453 124.064 120.500 0.185 0.000 2.437 24 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 24 R C -0.230 176.151 176.300 0.135 0.000 0.955 24 R CA -0.069 56.132 56.100 0.168 0.000 0.851 24 R CB 2.116 32.484 30.300 0.113 0.000 1.161 24 R HN 0.885 nan 8.270 nan 0.000 0.446 25 S N 0.453 116.251 115.700 0.163 0.000 2.541 25 S HA 0.105 4.575 4.470 -0.000 0.000 0.283 25 S C 1.049 175.700 174.600 0.086 0.000 1.196 25 S CA -0.709 57.555 58.200 0.108 0.000 1.062 25 S CB 1.833 65.114 63.200 0.135 0.000 1.009 25 S HN 0.662 nan 8.310 nan 0.000 0.502 26 S N 0.762 116.496 115.700 0.056 0.000 2.522 26 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 26 S C 0.645 175.270 174.600 0.042 0.000 0.986 26 S CA 0.122 58.348 58.200 0.044 0.000 0.929 26 S CB -0.733 62.485 63.200 0.030 0.000 0.769 26 S HN 0.975 nan 8.310 nan 0.000 0.529 27 Q N 0.514 120.347 119.800 0.055 0.000 2.737 27 Q HA 0.490 4.830 4.340 -0.000 0.000 0.307 27 Q C -0.987 175.071 176.000 0.096 0.000 0.905 27 Q CA -0.878 54.959 55.803 0.056 0.000 0.753 27 Q CB 0.768 29.523 28.738 0.028 0.000 1.463 27 Q HN 0.194 nan 8.270 nan 0.000 0.455 28 S N -0.272 115.489 115.700 0.102 0.000 2.600 28 S HA 0.433 4.903 4.470 -0.000 0.000 0.265 28 S C 0.335 175.054 174.600 0.199 0.000 1.325 28 S CA -0.446 57.838 58.200 0.140 0.000 1.002 28 S CB 0.293 63.561 63.200 0.113 0.000 0.921 28 S HN 0.601 nan 8.310 nan 0.000 0.554 29 I N 1.393 122.058 120.570 0.158 0.000 3.376 29 I HA 0.193 4.363 4.170 -0.000 0.000 0.326 29 I C -1.125 174.973 176.117 -0.032 0.000 1.538 29 I CA -0.212 61.112 61.300 0.040 0.000 0.989 29 I CB 0.964 38.966 38.000 0.004 0.000 1.413 29 I HN 0.433 nan 8.210 nan 0.000 0.547 30 V N 1.832 121.769 119.914 0.039 0.000 2.455 30 V HA 0.139 4.258 4.120 -0.000 0.000 0.273 30 V C 0.615 176.698 176.094 -0.019 0.000 1.045 30 V CA -0.323 61.982 62.300 0.008 0.000 0.976 30 V CB 0.627 32.475 31.823 0.042 0.000 0.993 30 V HN 0.276 nan 8.190 nan 0.000 0.475 31 H N 3.444 122.436 119.070 -0.129 0.000 2.615 31 H HA 0.054 4.610 4.556 -0.000 0.000 0.363 31 H C 1.526 176.870 175.328 0.027 0.000 1.148 31 H CA 0.491 56.515 56.048 -0.039 0.000 1.401 31 H CB 1.567 31.405 29.762 0.127 0.000 1.461 31 H HN 0.829 nan 8.280 nan 0.000 0.588 32 S N 1.898 117.357 115.700 -0.402 0.000 2.440 32 S HA -0.229 4.241 4.470 -0.000 0.000 0.238 32 S C 1.217 175.794 174.600 -0.038 0.000 1.010 32 S CA 1.434 59.528 58.200 -0.177 0.000 0.972 32 S CB -0.557 62.511 63.200 -0.219 0.000 0.774 32 S HN 0.840 nan 8.310 nan 0.000 0.501 33 N N 0.367 119.111 118.700 0.073 0.000 2.521 33 N HA 0.234 4.974 4.740 -0.000 0.000 0.188 33 N C 1.389 176.937 175.510 0.063 0.000 1.146 33 N CA 0.424 53.547 53.050 0.122 0.000 0.893 33 N CB -0.136 38.494 38.487 0.238 0.000 0.975 33 N HN 0.587 nan 8.380 nan 0.000 0.451 34 G N 0.568 109.387 108.800 0.031 0.000 2.258 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 34 G C -0.523 174.344 174.900 -0.054 0.000 1.006 34 G CA 0.134 45.233 45.100 -0.003 0.000 0.620 34 G HN 0.447 nan 8.290 nan 0.000 0.511 35 D N 1.595 121.919 120.400 -0.127 0.000 2.350 35 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 35 D C 0.252 176.282 176.300 -0.449 0.000 1.119 35 D CA 0.489 54.276 54.000 -0.355 0.000 0.886 35 D CB 1.195 41.572 40.800 -0.705 0.000 1.195 35 D HN 0.071 nan 8.370 nan 0.000 0.437 36 T N 2.815 117.166 114.554 -0.340 0.000 2.747 36 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 36 T C 0.125 174.641 174.700 -0.307 0.000 0.952 36 T CA -0.284 61.672 62.100 -0.240 0.000 0.983 36 T CB -0.233 68.612 68.868 -0.038 0.000 0.930 36 T HN 0.194 nan 8.240 nan 0.000 0.494 37 Y N 3.447 123.675 120.300 -0.121 0.000 2.767 37 Y HA 0.355 4.905 4.550 -0.000 0.000 0.354 37 Y C 0.328 176.110 175.900 -0.197 0.000 1.292 37 Y CA -0.793 57.232 58.100 -0.125 0.000 1.749 37 Y CB -0.036 38.332 38.460 -0.153 0.000 1.841 37 Y HN 0.485 nan 8.280 nan 0.000 0.454 38 L N 2.455 123.597 121.223 -0.134 0.000 2.264 38 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 38 L C -0.615 176.179 176.870 -0.126 0.000 1.044 38 L CA -0.027 54.625 54.840 -0.313 0.000 0.807 38 L CB 0.699 42.343 42.059 -0.691 0.000 1.192 38 L HN 0.377 nan 8.230 nan 0.000 0.425 39 E N 3.388 123.539 120.200 -0.082 0.000 2.277 39 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 39 E C -1.845 174.645 176.600 -0.184 0.000 0.901 39 E CA -0.424 55.954 56.400 -0.037 0.000 0.782 39 E CB 1.564 31.302 29.700 0.063 0.000 1.228 39 E HN 0.456 nan 8.360 nan 0.000 0.424 40 W N 1.347 122.574 121.300 -0.122 0.000 2.600 40 W HA 0.423 5.083 4.660 -0.000 0.000 0.325 40 W C -1.088 175.296 176.519 -0.224 0.000 1.034 40 W CA -0.421 56.930 57.345 0.011 0.000 1.226 40 W CB 1.039 30.549 29.460 0.082 0.000 1.379 40 W HN 0.455 nan 8.180 nan 0.000 0.466 41 Y N 3.282 123.830 120.300 0.413 0.000 2.468 41 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 41 Y C -0.451 175.585 175.900 0.227 0.000 1.021 41 Y CA -1.346 56.900 58.100 0.244 0.000 1.079 41 Y CB 1.663 40.229 38.460 0.177 0.000 1.226 41 Y HN 0.137 nan 8.280 nan 0.000 0.460 42 L N 3.109 124.432 121.223 0.167 0.000 2.356 42 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 42 L C -1.098 175.745 176.870 -0.045 0.000 0.996 42 L CA -0.722 54.036 54.840 -0.137 0.000 0.822 42 L CB 1.830 43.690 42.059 -0.332 0.000 1.256 42 L HN 0.736 nan 8.230 nan 0.000 0.413 43 Q N 4.456 124.235 119.800 -0.034 0.000 2.341 43 Q HA 0.445 4.785 4.340 -0.000 0.000 0.268 43 Q C -1.141 174.835 176.000 -0.039 0.000 1.013 43 Q CA -0.637 55.171 55.803 0.008 0.000 0.798 43 Q CB 1.214 30.015 28.738 0.104 0.000 1.253 43 Q HN 0.656 nan 8.270 nan 0.000 0.457 44 K N 3.890 124.266 120.400 -0.040 0.000 2.087 44 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 44 K C -2.464 174.131 176.600 -0.007 0.000 0.988 44 K CA -1.951 54.317 56.287 -0.031 0.000 0.915 44 K CB 0.699 33.183 32.500 -0.027 0.000 1.043 44 K HN 0.433 nan 8.250 nan 0.000 0.457 45 P HA -0.111 nan 4.420 nan 0.000 0.262 45 P C 0.654 177.958 177.300 0.008 0.000 1.182 45 P CA 1.142 64.251 63.100 0.015 0.000 0.761 45 P CB 0.368 32.080 31.700 0.021 0.000 0.795 46 G N 1.995 110.800 108.800 0.009 0.000 2.304 46 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.252 46 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.252 46 G C 0.214 175.109 174.900 -0.008 0.000 1.014 46 G CA -0.066 45.035 45.100 0.002 0.000 0.619 46 G HN 0.579 nan 8.290 nan 0.000 0.525 47 Q N 0.640 120.433 119.800 -0.011 0.000 2.193 47 Q HA 0.589 4.929 4.340 -0.000 0.000 0.246 47 Q C 0.725 176.708 176.000 -0.028 0.000 0.959 47 Q CA 0.054 55.847 55.803 -0.017 0.000 0.904 47 Q CB 1.472 30.201 28.738 -0.014 0.000 1.238 47 Q HN 0.592 nan 8.270 nan 0.000 0.469 48 S N 0.887 116.565 115.700 -0.036 0.000 2.603 48 S HA 0.413 4.883 4.470 -0.000 0.000 0.268 48 S C -2.348 172.223 174.600 -0.047 0.000 1.317 48 S CA -1.239 56.926 58.200 -0.057 0.000 1.012 48 S CB 0.427 63.590 63.200 -0.060 0.000 0.926 48 S HN 0.269 nan 8.310 nan 0.000 0.539 49 P HA 0.352 nan 4.420 nan 0.000 0.270 49 P C -0.999 176.327 177.300 0.042 0.000 1.223 49 P CA -0.371 62.719 63.100 -0.017 0.000 0.785 49 P CB 0.253 31.900 31.700 -0.087 0.000 0.923 50 K N 0.612 121.078 120.400 0.110 0.000 2.422 50 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 50 K C -0.897 175.780 176.600 0.128 0.000 0.933 50 K CA -1.061 55.292 56.287 0.110 0.000 0.798 50 K CB 1.692 34.227 32.500 0.058 0.000 1.238 50 K HN 0.233 nan 8.250 nan 0.000 0.428 51 L N 3.656 124.880 121.223 0.001 0.000 2.416 51 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 51 L C -0.070 176.716 176.870 -0.139 0.000 1.161 51 L CA 0.614 55.252 54.840 -0.336 0.000 0.845 51 L CB 0.201 41.831 42.059 -0.715 0.000 1.119 51 L HN 0.761 nan 8.230 nan 0.000 0.464 52 L N 4.413 125.540 121.223 -0.160 0.000 2.519 52 L HA 0.343 4.683 4.340 -0.000 0.000 0.194 52 L C -0.140 176.780 176.870 0.084 0.000 1.072 52 L CA -0.036 54.781 54.840 -0.039 0.000 0.845 52 L CB 0.271 42.267 42.059 -0.104 0.000 1.138 52 L HN 0.446 nan 8.230 nan 0.000 0.487 53 I N -0.340 120.285 120.570 0.092 0.000 2.545 53 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 53 I C -0.981 175.219 176.117 0.139 0.000 1.040 53 I CA -0.607 60.782 61.300 0.149 0.000 1.068 53 I CB 1.934 40.077 38.000 0.239 0.000 1.251 53 I HN -0.013 nan 8.210 nan 0.000 0.424 54 Y N 3.226 123.561 120.300 0.058 0.000 2.562 54 Y HA 0.617 5.166 4.550 -0.000 0.000 0.343 54 Y C 0.180 176.130 175.900 0.083 0.000 1.025 54 Y CA -1.926 56.200 58.100 0.042 0.000 1.082 54 Y CB 1.100 39.577 38.460 0.027 0.000 1.264 54 Y HN 0.515 nan 8.280 nan 0.000 0.478 55 K N 2.174 122.681 120.400 0.178 0.000 3.148 55 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 55 K C 0.155 176.745 176.600 -0.016 0.000 0.996 55 K CA 0.888 57.203 56.287 0.047 0.000 0.737 55 K CB -1.369 31.167 32.500 0.060 0.000 1.308 55 K HN 0.905 nan 8.250 nan 0.000 0.470 56 V N -3.393 116.538 119.914 0.029 0.000 0.473 56 V HA -0.432 3.688 4.120 -0.000 0.000 0.092 56 V C 0.952 177.136 176.094 0.149 0.000 2.433 56 V CA 2.590 64.966 62.300 0.126 0.000 3.661 56 V CB -1.341 30.600 31.823 0.196 0.000 0.941 56 V HN 0.803 nan 8.190 nan 0.000 0.987 57 S N -1.218 114.498 115.700 0.027 0.000 2.960 57 S HA 0.315 4.785 4.470 -0.000 0.000 0.256 57 S C -0.054 174.487 174.600 -0.098 0.000 1.017 57 S CA -0.104 58.100 58.200 0.006 0.000 1.144 57 S CB 0.160 63.374 63.200 0.024 0.000 1.109 57 S HN 0.655 nan 8.310 nan 0.000 0.638 58 N N 2.497 121.027 118.700 -0.283 0.000 2.426 58 N HA 0.305 5.045 4.740 -0.000 0.000 0.275 58 N C -0.671 174.666 175.510 -0.288 0.000 1.019 58 N CA -0.335 52.436 53.050 -0.464 0.000 0.941 58 N CB 1.177 38.953 38.487 -1.185 0.000 1.123 58 N HN 0.320 nan 8.380 nan 0.000 0.486 59 R N 1.348 121.818 120.500 -0.049 0.000 2.401 59 R HA 0.124 4.463 4.340 -0.000 0.000 0.299 59 R C 0.158 176.639 176.300 0.302 0.000 1.064 59 R CA -0.318 55.852 56.100 0.117 0.000 1.000 59 R CB 0.357 30.719 30.300 0.104 0.000 0.973 59 R HN 0.398 nan 8.270 nan 0.000 0.438 60 F N 1.515 121.588 119.950 0.205 0.000 2.496 60 F HA -0.020 4.507 4.527 -0.000 0.000 0.344 60 F C 0.798 176.671 175.800 0.122 0.000 1.155 60 F CA 0.059 58.198 58.000 0.232 0.000 1.302 60 F CB 0.866 39.941 39.000 0.124 0.000 1.159 60 F HN 0.345 nan 8.300 nan 0.000 0.595 61 S N 2.553 117.863 115.700 -0.650 0.000 2.552 61 S HA 0.356 4.826 4.470 -0.000 0.000 0.289 61 S C 0.922 175.313 174.600 -0.349 0.000 1.304 61 S CA 0.755 58.694 58.200 -0.434 0.000 1.063 61 S CB -0.083 62.853 63.200 -0.440 0.000 0.848 61 S HN 1.383 nan 8.310 nan 0.000 0.499 62 G N 2.608 111.316 108.800 -0.154 0.000 2.175 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 62 G C 0.162 175.048 174.900 -0.023 0.000 0.979 62 G CA 0.264 45.315 45.100 -0.082 0.000 0.663 62 G HN 0.789 nan 8.290 nan 0.000 0.533 63 V N 2.259 122.176 119.914 0.005 0.000 2.488 63 V HA 0.360 4.480 4.120 -0.000 0.000 0.277 63 V C -0.846 175.319 176.094 0.118 0.000 1.046 63 V CA -1.143 61.190 62.300 0.055 0.000 0.986 63 V CB 1.171 33.032 31.823 0.064 0.000 0.989 63 V HN 0.172 nan 8.190 nan 0.000 0.475 64 P HA 0.108 nan 4.420 nan 0.000 0.271 64 P C 0.052 177.485 177.300 0.220 0.000 1.238 64 P CA -0.198 63.026 63.100 0.206 0.000 0.794 64 P CB 0.553 32.407 31.700 0.257 0.000 0.959 65 D N -0.161 120.309 120.400 0.116 0.000 2.277 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 65 D C 1.700 178.016 176.300 0.027 0.000 0.962 65 D CA 0.761 54.803 54.000 0.071 0.000 0.865 65 D CB -0.411 40.405 40.800 0.028 0.000 0.939 65 D HN 0.478 nan 8.370 nan 0.000 0.510 66 R N 0.050 120.533 120.500 -0.028 0.000 2.285 66 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 66 R C -0.061 176.044 176.300 -0.325 0.000 1.068 66 R CA 0.446 56.432 56.100 -0.191 0.000 1.004 66 R CB -0.557 29.583 30.300 -0.266 0.000 0.873 66 R HN 0.016 nan 8.270 nan 0.000 0.467 67 F N 1.917 121.853 119.950 -0.023 0.000 2.410 67 F HA 0.333 4.860 4.527 -0.000 0.000 0.349 67 F C 0.247 176.020 175.800 -0.046 0.000 1.117 67 F CA -0.406 57.570 58.000 -0.039 0.000 1.104 67 F CB 1.708 40.711 39.000 0.004 0.000 1.122 67 F HN 0.080 nan 8.300 nan 0.000 0.483 68 S N 1.643 117.389 115.700 0.076 0.000 2.533 68 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 68 S C -0.735 173.852 174.600 -0.022 0.000 1.143 68 S CA -0.822 57.396 58.200 0.030 0.000 0.891 68 S CB 1.528 64.729 63.200 0.002 0.000 1.105 68 S HN 0.895 nan 8.310 nan 0.000 0.468 69 G N 0.698 109.508 108.800 0.016 0.000 2.454 69 G HA2 0.809 4.769 3.960 -0.000 0.000 0.329 69 G HA3 0.809 4.769 3.960 -0.000 0.000 0.329 69 G C -0.520 174.439 174.900 0.099 0.000 1.177 69 G CA -0.416 44.712 45.100 0.046 0.000 0.951 69 G HN 1.732 nan 8.290 nan 0.000 0.485 70 S N -1.353 114.443 115.700 0.159 0.000 2.672 70 S HA 0.954 5.423 4.470 -0.000 0.000 0.271 70 S C -0.038 174.675 174.600 0.189 0.000 1.171 70 S CA 0.140 58.421 58.200 0.134 0.000 0.817 70 S CB 1.544 64.775 63.200 0.050 0.000 1.150 70 S HN 2.599 nan 8.310 nan 0.000 0.478 71 G N -0.133 108.704 108.800 0.062 0.000 2.331 71 G HA2 0.489 4.449 3.960 -0.000 0.000 0.402 71 G HA3 0.489 4.449 3.960 -0.000 0.000 0.402 71 G C -0.703 174.050 174.900 -0.245 0.000 1.275 71 G CA 0.256 45.277 45.100 -0.133 0.000 1.003 71 G HN 2.500 nan 8.290 nan 0.000 0.500 72 S N -2.015 113.314 115.700 -0.617 0.000 2.614 72 S HA 0.777 5.247 4.470 -0.000 0.000 0.280 72 S C 0.978 175.287 174.600 -0.485 0.000 1.111 72 S CA 0.722 58.671 58.200 -0.418 0.000 0.847 72 S CB 1.135 64.246 63.200 -0.148 0.000 1.079 72 S HN 3.097 nan 8.310 nan 0.000 0.452 73 G N 1.954 110.635 108.800 -0.199 0.000 4.766 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.314 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.314 73 G C 0.826 175.730 174.900 0.006 0.000 1.427 73 G CA 1.479 46.539 45.100 -0.067 0.000 1.024 73 G HN 2.361 nan 8.290 nan 0.000 0.754 74 T N -2.676 111.807 114.554 -0.118 0.000 3.130 74 T HA 0.462 4.812 4.350 -0.000 0.000 0.288 74 T C -0.416 174.284 174.700 0.000 0.000 0.936 74 T CA 0.948 63.092 62.100 0.073 0.000 0.897 74 T CB 0.933 69.838 68.868 0.061 0.000 1.178 74 T HN 0.412 nan 8.240 nan 0.000 0.543 75 D N 1.226 121.416 120.400 -0.350 0.000 2.471 75 D HA 0.603 5.243 4.640 -0.000 0.000 0.245 75 D C -1.258 174.779 176.300 -0.439 0.000 1.116 75 D CA -0.317 53.562 54.000 -0.203 0.000 0.853 75 D CB 1.005 41.726 40.800 -0.132 0.000 1.123 75 D HN 0.236 nan 8.370 nan 0.000 0.540 76 F N 0.344 120.376 119.950 0.136 0.000 2.561 76 F HA 0.629 5.155 4.527 -0.000 0.000 0.321 76 F C 0.772 176.762 175.800 0.317 0.000 1.065 76 F CA -0.816 57.313 58.000 0.215 0.000 0.934 76 F CB 2.415 41.550 39.000 0.225 0.000 1.215 76 F HN 0.011 nan 8.300 nan 0.000 0.471 77 T N 1.714 116.545 114.554 0.461 0.000 2.916 77 T HA 0.652 5.002 4.350 -0.000 0.000 0.305 77 T C -2.115 172.577 174.700 -0.013 0.000 1.119 77 T CA -0.656 61.592 62.100 0.246 0.000 1.008 77 T CB 1.480 70.405 68.868 0.095 0.000 1.129 77 T HN 0.609 nan 8.240 nan 0.000 0.480 78 L N 2.814 123.786 121.223 -0.418 0.000 2.319 78 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 78 L C -0.524 176.092 176.870 -0.423 0.000 1.005 78 L CA -0.125 54.274 54.840 -0.736 0.000 0.828 78 L CB 1.352 42.420 42.059 -1.652 0.000 1.227 78 L HN 0.816 nan 8.230 nan 0.000 0.415 79 E N 4.961 124.996 120.200 -0.276 0.000 2.179 79 E HA 0.528 4.877 4.350 -0.000 0.000 0.275 79 E C -1.000 175.440 176.600 -0.266 0.000 0.945 79 E CA -0.257 56.007 56.400 -0.228 0.000 0.792 79 E CB 2.005 31.614 29.700 -0.153 0.000 1.125 79 E HN 0.539 nan 8.360 nan 0.000 0.397 80 I N 2.968 123.343 120.570 -0.326 0.000 2.359 80 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 80 I C 1.046 176.960 176.117 -0.338 0.000 1.018 80 I CA -0.200 60.812 61.300 -0.480 0.000 1.173 80 I CB 1.399 39.083 38.000 -0.528 0.000 1.326 80 I HN 0.577 nan 8.210 nan 0.000 0.462 81 S N 4.064 119.583 115.700 -0.303 0.000 2.489 81 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 81 S C 1.010 175.510 174.600 -0.167 0.000 0.995 81 S CA 0.268 58.352 58.200 -0.194 0.000 0.934 81 S CB 0.003 63.117 63.200 -0.143 0.000 0.771 81 S HN 0.721 nan 8.310 nan 0.000 0.522 82 R N 0.657 121.040 120.500 -0.195 0.000 2.772 82 R HA 0.656 4.996 4.340 -0.000 0.000 0.288 82 R C -0.910 175.301 176.300 -0.150 0.000 1.365 82 R CA -0.376 55.640 56.100 -0.140 0.000 1.023 82 R CB -0.068 30.171 30.300 -0.101 0.000 1.261 82 R HN 0.238 nan 8.270 nan 0.000 0.422 83 V N 2.975 122.809 119.914 -0.135 0.000 2.715 83 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 83 V C 0.420 176.473 176.094 -0.068 0.000 1.054 83 V CA -0.058 62.172 62.300 -0.116 0.000 1.077 83 V CB 1.374 33.143 31.823 -0.089 0.000 0.972 83 V HN 0.888 nan 8.190 nan 0.000 0.484 84 E N 2.453 122.631 120.200 -0.036 0.000 2.359 84 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 84 E C 0.747 177.352 176.600 0.008 0.000 0.920 84 E CA -0.511 55.880 56.400 -0.014 0.000 0.788 84 E CB 1.904 31.605 29.700 0.001 0.000 1.279 84 E HN 0.504 nan 8.360 nan 0.000 0.438 85 A N 1.188 124.005 122.820 -0.006 0.000 1.948 85 A HA -0.274 4.045 4.320 -0.000 0.000 0.220 85 A C 1.953 179.548 177.584 0.017 0.000 1.177 85 A CA 2.234 54.265 52.037 -0.010 0.000 0.636 85 A CB -0.882 18.099 19.000 -0.033 0.000 0.815 85 A HN 0.790 nan 8.150 nan 0.000 0.449 86 E N -0.468 119.753 120.200 0.036 0.000 2.409 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 86 E C 0.406 177.067 176.600 0.102 0.000 1.024 86 E CA 1.169 57.602 56.400 0.055 0.000 0.861 86 E CB -0.312 29.424 29.700 0.060 0.000 0.788 86 E HN 0.501 nan 8.360 nan 0.000 0.521 87 D N 0.892 121.378 120.400 0.144 0.000 2.347 87 D HA 0.038 4.677 4.640 -0.000 0.000 0.215 87 D C 0.801 177.246 176.300 0.241 0.000 0.976 87 D CA 0.139 54.297 54.000 0.265 0.000 0.884 87 D CB -0.016 40.952 40.800 0.280 0.000 0.915 87 D HN 0.225 nan 8.370 nan 0.000 0.526 88 L N 0.618 121.921 121.223 0.132 0.000 2.605 88 L HA 0.096 4.436 4.340 -0.000 0.000 0.296 88 L C 1.236 178.140 176.870 0.056 0.000 1.255 88 L CA 1.070 55.969 54.840 0.099 0.000 0.879 88 L CB -0.054 42.026 42.059 0.035 0.000 1.124 88 L HN 0.259 nan 8.230 nan 0.000 0.507 89 G N 2.848 111.682 108.800 0.057 0.000 2.339 89 G HA2 0.114 4.074 3.960 -0.000 0.000 0.275 89 G HA3 0.114 4.074 3.960 -0.000 0.000 0.275 89 G C -1.648 173.237 174.900 -0.026 0.000 1.323 89 G CA -0.582 44.500 45.100 -0.031 0.000 0.927 89 G HN 0.435 nan 8.290 nan 0.000 0.486 90 V N 0.602 120.457 119.914 -0.098 0.000 2.417 90 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 90 V C -1.035 174.920 176.094 -0.231 0.000 1.024 90 V CA -0.578 61.655 62.300 -0.112 0.000 0.861 90 V CB 1.148 32.907 31.823 -0.106 0.000 0.985 90 V HN 0.594 nan 8.190 nan 0.000 0.436 91 Y N 3.879 124.102 120.300 -0.128 0.000 2.352 91 Y HA 0.663 5.213 4.550 -0.000 0.000 0.339 91 Y C -0.523 175.376 175.900 -0.000 0.000 0.992 91 Y CA -0.495 57.656 58.100 0.085 0.000 1.100 91 Y CB 1.691 40.260 38.460 0.182 0.000 1.192 91 Y HN 0.544 nan 8.280 nan 0.000 0.458 92 Y N 1.853 122.465 120.300 0.520 0.000 2.425 92 Y HA 0.529 5.079 4.550 -0.000 0.000 0.344 92 Y C 0.152 176.270 175.900 0.363 0.000 0.969 92 Y CA -1.325 57.024 58.100 0.416 0.000 1.052 92 Y CB 1.350 40.018 38.460 0.347 0.000 1.215 92 Y HN 0.747 nan 8.280 nan 0.000 0.451 93 c N 1.182 119.862 118.600 0.133 0.000 2.325 93 c HA 0.885 5.455 4.570 -0.000 0.000 0.370 93 c C -0.758 173.381 174.090 0.081 0.000 1.217 93 c CA -1.207 54.876 56.329 -0.411 0.000 2.254 93 c CB 0.946 42.764 42.510 -1.152 0.000 2.282 93 c HN 0.844 nan 8.230 nan 0.000 0.564 94 F N 1.549 121.325 119.950 -0.289 0.000 2.652 94 F HA 0.496 5.023 4.527 -0.000 0.000 0.320 94 F C -1.290 174.312 175.800 -0.330 0.000 1.115 94 F CA -0.379 57.427 58.000 -0.323 0.000 1.053 94 F CB 1.239 40.041 39.000 -0.331 0.000 1.297 94 F HN 0.897 nan 8.300 nan 0.000 0.471 95 Q N 3.852 123.037 119.800 -1.026 0.000 2.307 95 Q HA 0.674 5.014 4.340 -0.000 0.000 0.262 95 Q C -0.284 175.011 176.000 -1.175 0.000 0.961 95 Q CA -0.439 54.867 55.803 -0.830 0.000 0.882 95 Q CB 1.903 30.337 28.738 -0.506 0.000 1.264 95 Q HN 0.870 nan 8.270 nan 0.000 0.446 96 G N 1.517 109.941 108.800 -0.626 0.000 3.690 96 G HA2 0.131 4.091 3.960 -0.000 0.000 0.283 96 G HA3 0.131 4.091 3.960 -0.000 0.000 0.283 96 G C 0.211 174.960 174.900 -0.251 0.000 1.057 96 G CA -0.251 44.594 45.100 -0.425 0.000 0.821 96 G HN 0.598 nan 8.290 nan 0.000 0.526 97 S N 0.100 115.677 115.700 -0.205 0.000 2.486 97 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 97 S C 0.340 174.789 174.600 -0.252 0.000 1.011 97 S CA 0.208 58.329 58.200 -0.131 0.000 0.921 97 S CB 0.165 63.199 63.200 -0.278 0.000 0.785 97 S HN 0.454 nan 8.310 nan 0.000 0.517 98 H N -0.148 118.930 119.070 0.014 0.000 2.771 98 H HA 0.398 4.954 4.556 -0.000 0.000 0.361 98 H C -0.908 174.389 175.328 -0.051 0.000 1.108 98 H CA -0.748 55.303 56.048 0.005 0.000 1.201 98 H CB 1.209 30.961 29.762 -0.016 0.000 1.681 98 H HN -0.131 nan 8.280 nan 0.000 0.534 99 V N 5.229 125.209 119.914 0.109 0.000 2.555 99 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 99 V C -1.498 174.608 176.094 0.020 0.000 1.044 99 V CA -0.988 61.332 62.300 0.034 0.000 1.026 99 V CB 0.718 32.562 31.823 0.035 0.000 0.981 99 V HN 0.622 nan 8.190 nan 0.000 0.480 100 P HA 0.335 nan 4.420 nan 0.000 0.280 100 P C -0.507 176.753 177.300 -0.067 0.000 1.244 100 P CA -0.579 62.510 63.100 -0.018 0.000 0.784 100 P CB 0.695 32.391 31.700 -0.008 0.000 0.913 101 R N 1.121 121.559 120.500 -0.103 0.000 2.643 101 R HA 0.448 4.788 4.340 -0.000 0.000 0.270 101 R C 0.421 176.545 176.300 -0.294 0.000 1.061 101 R CA 0.136 56.060 56.100 -0.293 0.000 1.107 101 R CB 0.224 30.359 30.300 -0.274 0.000 0.999 101 R HN 0.578 nan 8.270 nan 0.000 0.460 102 T N -0.696 113.524 114.554 -0.556 0.000 2.933 102 T HA 0.493 4.843 4.350 -0.000 0.000 0.305 102 T C -0.645 173.817 174.700 -0.397 0.000 1.092 102 T CA -0.842 61.077 62.100 -0.302 0.000 1.008 102 T CB 0.901 69.682 68.868 -0.144 0.000 1.102 102 T HN 0.244 nan 8.240 nan 0.000 0.469 103 F N 1.050 121.049 119.950 0.082 0.000 2.397 103 F HA 0.656 5.183 4.527 -0.000 0.000 0.331 103 F C 1.455 177.324 175.800 0.116 0.000 1.090 103 F CA -0.351 57.743 58.000 0.156 0.000 1.065 103 F CB 1.259 40.324 39.000 0.107 0.000 1.184 103 F HN 0.993 nan 8.300 nan 0.000 0.499 104 G N 0.421 109.426 108.800 0.341 0.000 2.667 104 G HA2 0.342 4.301 3.960 -0.000 0.000 0.250 104 G HA3 0.342 4.301 3.960 -0.000 0.000 0.250 104 G C 0.986 176.110 174.900 0.372 0.000 1.212 104 G CA -0.263 44.998 45.100 0.268 0.000 0.874 104 G HN 0.939 nan 8.290 nan 0.000 0.561 105 G N -1.333 107.619 108.800 0.254 0.000 2.848 105 G HA2 0.482 4.442 3.960 -0.000 0.000 0.208 105 G HA3 0.482 4.442 3.960 -0.000 0.000 0.208 105 G C 0.933 175.949 174.900 0.194 0.000 1.152 105 G CA 0.903 46.147 45.100 0.240 0.000 0.789 105 G HN 1.954 nan 8.290 nan 0.000 0.531 106 G N -1.646 107.191 108.800 0.062 0.000 2.911 106 G HA2 0.153 4.113 3.960 -0.000 0.000 0.686 106 G HA3 0.153 4.113 3.960 -0.000 0.000 0.686 106 G C -0.609 174.225 174.900 -0.109 0.000 1.136 106 G CA -0.413 44.469 45.100 -0.364 0.000 0.764 106 G HN 0.529 nan 8.290 nan 0.000 0.626 107 T N 2.555 117.071 114.554 -0.064 0.000 2.809 107 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 107 T C 0.231 174.985 174.700 0.090 0.000 0.992 107 T CA -0.597 61.537 62.100 0.058 0.000 0.957 107 T CB 1.603 70.549 68.868 0.130 0.000 0.942 107 T HN 0.649 nan 8.240 nan 0.000 0.439 108 K N 3.667 124.110 120.400 0.072 0.000 2.285 108 K HA 0.368 4.688 4.320 -0.000 0.000 0.286 108 K C -0.653 176.028 176.600 0.134 0.000 1.072 108 K CA -0.716 55.629 56.287 0.097 0.000 0.913 108 K CB 0.452 32.992 32.500 0.066 0.000 1.067 108 K HN 0.382 nan 8.250 nan 0.000 0.479 109 L N 4.946 126.293 121.223 0.206 0.000 2.281 109 L HA 0.210 4.550 4.340 -0.000 0.000 0.285 109 L C -0.715 176.240 176.870 0.141 0.000 1.074 109 L CA 0.411 55.359 54.840 0.180 0.000 0.817 109 L CB 0.787 43.020 42.059 0.291 0.000 1.168 109 L HN 0.595 nan 8.230 nan 0.000 0.434 110 E N 5.748 126.014 120.200 0.111 0.000 2.195 110 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 110 E C -0.979 175.677 176.600 0.094 0.000 0.923 110 E CA -0.963 55.508 56.400 0.119 0.000 0.790 110 E CB 2.199 31.986 29.700 0.145 0.000 1.155 110 E HN 0.393 nan 8.360 nan 0.000 0.402 111 I N 2.447 123.066 120.570 0.080 0.000 2.353 111 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 111 I C -0.004 176.135 176.117 0.037 0.000 0.992 111 I CA -0.706 60.609 61.300 0.025 0.000 1.268 111 I CB 0.784 38.764 38.000 -0.034 0.000 1.387 111 I HN 0.358 nan 8.210 nan 0.000 0.478 112 K N 6.835 127.236 120.400 0.002 0.000 2.182 112 K HA 0.735 5.055 4.320 -0.000 0.000 0.262 112 K C -0.504 175.980 176.600 -0.192 0.000 0.957 112 K CA -0.736 55.545 56.287 -0.010 0.000 0.842 112 K CB 1.878 34.423 32.500 0.076 0.000 1.099 112 K HN 0.568 nan 8.250 nan 0.000 0.438 113 R N 0.394 120.614 120.500 -0.468 0.000 2.781 113 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 113 R C -1.185 174.917 176.300 -0.331 0.000 1.025 113 R CA -1.164 54.696 56.100 -0.401 0.000 0.914 113 R CB 0.332 30.357 30.300 -0.459 0.000 1.236 113 R HN 0.552 nan 8.270 nan 0.000 0.465 114 A N 1.060 123.798 122.820 -0.136 0.000 2.613 114 A HA 0.074 4.394 4.320 -0.000 0.000 0.230 114 A C -0.469 177.170 177.584 0.092 0.000 1.051 114 A CA 0.436 52.470 52.037 -0.005 0.000 0.754 114 A CB -0.406 18.596 19.000 0.003 0.000 0.979 114 A HN 0.645 nan 8.150 nan 0.000 0.510 115 D N 0.074 120.600 120.400 0.211 0.000 2.378 115 D HA 0.472 5.112 4.640 -0.000 0.000 0.238 115 D C 0.171 176.631 176.300 0.266 0.000 1.180 115 D CA 1.694 55.892 54.000 0.329 0.000 0.895 115 D CB 0.756 41.716 40.800 0.266 0.000 1.192 115 D HN 0.895 nan 8.370 nan 0.000 0.438 116 A N 0.516 123.543 122.820 0.345 0.000 2.480 116 A HA 0.636 4.956 4.320 -0.000 0.000 0.289 116 A C -0.497 177.230 177.584 0.237 0.000 1.044 116 A CA -0.594 51.590 52.037 0.246 0.000 0.761 116 A CB 1.098 20.217 19.000 0.198 0.000 1.289 116 A HN 0.558 nan 8.150 nan 0.000 0.401 117 A N 3.854 126.773 122.820 0.166 0.000 2.425 117 A HA 0.686 5.006 4.320 -0.000 0.000 0.242 117 A C -2.180 175.432 177.584 0.046 0.000 1.077 117 A CA -0.939 51.148 52.037 0.083 0.000 0.781 117 A CB -0.435 18.618 19.000 0.089 0.000 1.020 117 A HN 0.576 nan 8.150 nan 0.000 0.494 118 P HA 0.252 nan 4.420 nan 0.000 0.277 118 P C -0.535 176.793 177.300 0.047 0.000 1.240 118 P CA -0.079 63.047 63.100 0.045 0.000 0.798 118 P CB 0.650 32.261 31.700 -0.149 0.000 0.979 119 T N 1.478 116.088 114.554 0.093 0.000 2.733 119 T HA 0.309 4.658 4.350 -0.000 0.000 0.294 119 T C 0.057 174.808 174.700 0.084 0.000 0.956 119 T CA -0.276 61.869 62.100 0.074 0.000 0.987 119 T CB 0.194 69.109 68.868 0.079 0.000 0.920 119 T HN 0.068 nan 8.240 nan 0.000 0.470 120 V N 3.500 123.439 119.914 0.043 0.000 2.398 120 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 120 V C 0.193 176.307 176.094 0.032 0.000 1.026 120 V CA -0.508 61.807 62.300 0.025 0.000 0.868 120 V CB 1.785 33.579 31.823 -0.049 0.000 0.982 120 V HN 0.867 nan 8.190 nan 0.000 0.443 121 S N 4.557 120.305 115.700 0.080 0.000 2.538 121 S HA 0.676 5.146 4.470 -0.000 0.000 0.288 121 S C -0.791 173.734 174.600 -0.124 0.000 1.108 121 S CA -0.415 57.789 58.200 0.006 0.000 0.971 121 S CB 1.629 64.984 63.200 0.259 0.000 1.041 121 S HN 0.636 nan 8.310 nan 0.000 0.483 122 I N 3.153 123.509 120.570 -0.357 0.000 2.530 122 I HA 0.581 4.751 4.170 -0.000 0.000 0.297 122 I C -1.781 173.961 176.117 -0.625 0.000 1.011 122 I CA -0.958 60.189 61.300 -0.254 0.000 1.107 122 I CB 1.096 39.087 38.000 -0.015 0.000 1.285 122 I HN 0.554 nan 8.210 nan 0.000 0.436 123 F N 6.972 126.899 119.950 -0.038 0.000 2.507 123 F HA 0.489 5.015 4.527 -0.000 0.000 0.328 123 F C -2.251 173.424 175.800 -0.208 0.000 1.136 123 F CA -2.197 55.712 58.000 -0.151 0.000 0.930 123 F CB 1.374 40.279 39.000 -0.159 0.000 1.166 123 F HN 0.240 nan 8.300 nan 0.000 0.436 124 P HA 0.157 nan 4.420 nan 0.000 0.272 124 P C -2.523 174.639 177.300 -0.229 0.000 1.240 124 P CA -1.184 61.633 63.100 -0.472 0.000 0.791 124 P CB -0.156 31.059 31.700 -0.808 0.000 0.978 125 P HA -0.009 nan 4.420 nan 0.000 0.268 125 P C -0.047 177.135 177.300 -0.196 0.000 1.205 125 P CA 0.206 63.122 63.100 -0.307 0.000 0.771 125 P CB 0.189 31.566 31.700 -0.539 0.000 0.858 126 S N 1.146 116.767 115.700 -0.132 0.000 2.579 126 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 126 S C 1.538 176.096 174.600 -0.070 0.000 1.345 126 S CA 0.165 58.316 58.200 -0.083 0.000 1.031 126 S CB 0.094 63.255 63.200 -0.065 0.000 0.892 126 S HN 0.511 nan 8.310 nan 0.000 0.529 127 S N 1.513 117.188 115.700 -0.041 0.000 2.399 127 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 127 S C 1.402 175.987 174.600 -0.025 0.000 1.022 127 S CA 1.108 59.294 58.200 -0.023 0.000 0.983 127 S CB -0.778 62.419 63.200 -0.006 0.000 0.803 127 S HN 0.830 nan 8.310 nan 0.000 0.480 128 E N 1.473 121.656 120.200 -0.029 0.000 2.085 128 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 128 E C 2.260 178.840 176.600 -0.034 0.000 0.994 128 E CA 1.568 57.952 56.400 -0.027 0.000 0.801 128 E CB -0.283 29.400 29.700 -0.028 0.000 0.743 128 E HN 0.760 nan 8.360 nan 0.000 0.453 129 Q N 0.089 119.858 119.800 -0.051 0.000 2.123 129 Q HA -0.119 4.220 4.340 -0.000 0.000 0.199 129 Q C 2.101 178.068 176.000 -0.056 0.000 0.966 129 Q CA 0.759 56.526 55.803 -0.060 0.000 0.845 129 Q CB 0.032 28.718 28.738 -0.087 0.000 0.907 129 Q HN 0.303 nan 8.270 nan 0.000 0.439 130 L N 0.427 121.617 121.223 -0.055 0.000 2.017 130 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 130 L C 2.816 179.680 176.870 -0.008 0.000 1.073 130 L CA 1.844 56.666 54.840 -0.029 0.000 0.745 130 L CB -0.855 41.200 42.059 -0.006 0.000 0.894 130 L HN 0.439 nan 8.230 nan 0.000 0.432 131 T N -3.670 110.880 114.554 -0.008 0.000 2.881 131 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 131 T C 1.936 176.633 174.700 -0.005 0.000 1.068 131 T CA 1.262 63.361 62.100 -0.002 0.000 1.131 131 T CB -0.441 68.426 68.868 -0.002 0.000 0.871 131 T HN 0.377 nan 8.240 nan 0.000 0.479 132 S N 0.524 116.217 115.700 -0.013 0.000 2.555 132 S HA 0.331 4.801 4.470 -0.000 0.000 0.230 132 S C 1.912 176.506 174.600 -0.011 0.000 0.978 132 S CA 0.844 59.036 58.200 -0.013 0.000 0.934 132 S CB -0.983 62.205 63.200 -0.019 0.000 0.766 132 S HN 1.416 nan 8.310 nan 0.000 0.533 133 G N -0.727 108.068 108.800 -0.008 0.000 2.176 133 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.232 133 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.232 133 G C 0.354 175.249 174.900 -0.009 0.000 0.986 133 G CA -0.129 44.969 45.100 -0.003 0.000 0.643 133 G HN 1.159 nan 8.290 nan 0.000 0.522 134 G N -0.992 107.791 108.800 -0.028 0.000 2.644 134 G HA2 0.899 4.859 3.960 -0.000 0.000 0.307 134 G HA3 0.899 4.859 3.960 -0.000 0.000 0.307 134 G C -0.455 174.394 174.900 -0.085 0.000 1.250 134 G CA -0.110 44.963 45.100 -0.045 0.000 0.996 134 G HN 1.706 nan 8.290 nan 0.000 0.489 135 A N 0.308 123.054 122.820 -0.123 0.000 2.611 135 A HA 0.659 4.978 4.320 -0.000 0.000 0.282 135 A C -0.370 177.059 177.584 -0.258 0.000 1.114 135 A CA -0.433 51.450 52.037 -0.256 0.000 0.800 135 A CB 0.809 19.611 19.000 -0.330 0.000 1.325 135 A HN 0.773 nan 8.150 nan 0.000 0.411 136 S N 0.858 116.416 115.700 -0.237 0.000 2.489 136 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 136 S C -0.000 174.468 174.600 -0.219 0.000 1.151 136 S CA -0.565 57.510 58.200 -0.208 0.000 1.082 136 S CB 1.551 64.665 63.200 -0.145 0.000 1.019 136 S HN 0.722 nan 8.310 nan 0.000 0.492 137 V N 3.310 123.092 119.914 -0.220 0.000 2.398 137 V HA 0.526 4.645 4.120 -0.000 0.000 0.286 137 V C -0.286 175.834 176.094 0.043 0.000 1.026 137 V CA -0.701 61.556 62.300 -0.073 0.000 0.868 137 V CB 1.289 33.099 31.823 -0.021 0.000 0.982 137 V HN 0.659 nan 8.190 nan 0.000 0.443 138 V N 3.642 123.664 119.914 0.181 0.000 2.555 138 V HA 0.525 4.645 4.120 -0.000 0.000 0.302 138 V C -0.380 175.807 176.094 0.155 0.000 1.038 138 V CA -0.443 61.918 62.300 0.102 0.000 0.887 138 V CB 1.916 33.642 31.823 -0.162 0.000 0.991 138 V HN 1.035 nan 8.190 nan 0.000 0.434 139 c N 5.804 124.451 118.600 0.077 0.000 2.397 139 c HA 0.674 5.243 4.570 -0.000 0.000 0.325 139 c C -0.563 173.451 174.090 -0.128 0.000 1.201 139 c CA -0.813 55.477 56.329 -0.065 0.000 1.377 139 c CB -0.032 42.371 42.510 -0.178 0.000 2.038 139 c HN 0.773 nan 8.230 nan 0.000 0.457 140 F N 6.132 126.183 119.950 0.168 0.000 2.404 140 F HA 0.530 5.057 4.527 -0.000 0.000 0.345 140 F C 0.414 176.241 175.800 0.045 0.000 1.110 140 F CA -0.679 57.383 58.000 0.104 0.000 1.130 140 F CB 0.932 40.023 39.000 0.151 0.000 1.129 140 F HN 0.275 nan 8.300 nan 0.000 0.500 141 L N 4.175 125.533 121.223 0.223 0.000 2.301 141 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 141 L C -0.907 176.157 176.870 0.324 0.000 1.022 141 L CA -0.461 54.458 54.840 0.131 0.000 0.854 141 L CB 0.691 42.682 42.059 -0.114 0.000 1.226 141 L HN 0.662 nan 8.230 nan 0.000 0.429 142 N N 2.742 121.609 118.700 0.278 0.000 2.399 142 N HA 0.307 5.047 4.740 -0.000 0.000 0.295 142 N C -0.598 175.049 175.510 0.227 0.000 1.048 142 N CA -0.849 52.334 53.050 0.222 0.000 0.886 142 N CB 1.064 39.615 38.487 0.107 0.000 1.185 142 N HN 0.538 nan 8.380 nan 0.000 0.487 143 N N 0.688 119.448 118.700 0.099 0.000 2.726 143 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 143 N C -1.547 174.032 175.510 0.115 0.000 1.059 143 N CA 0.641 53.711 53.050 0.033 0.000 0.701 143 N CB -1.426 37.083 38.487 0.037 0.000 0.899 143 N HN 0.411 nan 8.380 nan 0.000 0.548 144 F N -2.217 117.778 119.950 0.074 0.000 2.556 144 F HA 0.848 5.374 4.527 -0.000 0.000 0.327 144 F C -0.306 175.645 175.800 0.251 0.000 1.059 144 F CA -1.430 56.586 58.000 0.027 0.000 0.953 144 F CB 1.302 40.140 39.000 -0.269 0.000 1.227 144 F HN 0.002 nan 8.300 nan 0.000 0.478 145 Y N 2.346 122.854 120.300 0.347 0.000 2.513 145 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 145 Y C -2.872 173.361 175.900 0.555 0.000 1.055 145 Y CA -2.284 56.055 58.100 0.398 0.000 1.020 145 Y CB 2.704 41.299 38.460 0.225 0.000 1.301 145 Y HN 0.507 nan 8.280 nan 0.000 0.453 146 P HA 0.162 nan 4.420 nan 0.000 0.293 146 P C -0.110 177.135 177.300 -0.091 0.000 1.304 146 P CA -0.242 62.381 63.100 -0.796 0.000 0.767 146 P CB 1.436 32.799 31.700 -0.563 0.000 1.247 147 K N -0.751 119.436 120.400 -0.355 0.000 2.148 147 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 147 K C -0.070 176.611 176.600 0.135 0.000 1.050 147 K CA 0.980 57.041 56.287 -0.377 0.000 0.942 147 K CB -0.409 31.494 32.500 -0.996 0.000 0.724 147 K HN 0.372 nan 8.250 nan 0.000 0.446 148 D N 0.983 121.406 120.400 0.039 0.000 2.417 148 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 148 D C -0.377 176.070 176.300 0.246 0.000 1.166 148 D CA 0.598 54.651 54.000 0.089 0.000 0.881 148 D CB 0.794 41.572 40.800 -0.036 0.000 1.164 148 D HN 0.187 nan 8.370 nan 0.000 0.467 149 I N 1.873 122.608 120.570 0.275 0.000 2.842 149 I HA 0.187 4.356 4.170 -0.000 0.000 0.297 149 I C -1.340 174.873 176.117 0.160 0.000 1.380 149 I CA -0.737 60.664 61.300 0.169 0.000 1.018 149 I CB 1.892 39.806 38.000 -0.143 0.000 1.311 149 I HN 0.135 nan 8.210 nan 0.000 0.439 150 N N 4.291 123.024 118.700 0.055 0.000 2.361 150 N HA 0.674 5.414 4.740 -0.000 0.000 0.302 150 N C -1.400 174.089 175.510 -0.036 0.000 1.074 150 N CA -0.528 52.548 53.050 0.045 0.000 0.850 150 N CB 2.298 40.803 38.487 0.030 0.000 1.228 150 N HN 0.195 nan 8.380 nan 0.000 0.491 151 V N 0.015 119.909 119.914 -0.033 0.000 2.667 151 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 151 V C -0.165 175.893 176.094 -0.061 0.000 1.048 151 V CA -0.821 61.412 62.300 -0.112 0.000 0.928 151 V CB 1.581 33.328 31.823 -0.127 0.000 1.004 151 V HN 0.615 nan 8.190 nan 0.000 0.444 152 K N 1.940 122.255 120.400 -0.140 0.000 2.482 152 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 152 K C -2.124 174.396 176.600 -0.133 0.000 0.936 152 K CA -0.527 55.728 56.287 -0.052 0.000 0.791 152 K CB 1.857 34.330 32.500 -0.045 0.000 1.213 152 K HN 0.716 nan 8.250 nan 0.000 0.428 153 W N 3.037 124.329 121.300 -0.013 0.000 2.551 153 W HA 0.466 5.125 4.660 -0.000 0.000 0.330 153 W C -0.376 176.121 176.519 -0.037 0.000 1.063 153 W CA -0.497 56.842 57.345 -0.012 0.000 1.222 153 W CB 1.748 31.214 29.460 0.010 0.000 1.349 153 W HN 0.310 nan 8.180 nan 0.000 0.536 154 K N 3.160 123.675 120.400 0.192 0.000 2.427 154 K HA 0.605 4.924 4.320 -0.000 0.000 0.252 154 K C -1.229 175.341 176.600 -0.050 0.000 0.931 154 K CA -0.808 55.501 56.287 0.037 0.000 0.793 154 K CB 2.192 34.673 32.500 -0.032 0.000 1.211 154 K HN 0.318 nan 8.250 nan 0.000 0.426 155 I N 2.768 123.233 120.570 -0.174 0.000 2.389 155 I HA 0.122 4.291 4.170 -0.000 0.000 0.288 155 I C -0.215 175.663 176.117 -0.397 0.000 0.999 155 I CA -0.314 60.739 61.300 -0.412 0.000 1.129 155 I CB 1.623 39.341 38.000 -0.469 0.000 1.288 155 I HN 0.679 nan 8.210 nan 0.000 0.444 156 D N 5.234 125.399 120.400 -0.391 0.000 2.931 156 D HA -0.248 4.392 4.640 -0.000 0.000 0.228 156 D C 1.144 177.347 176.300 -0.162 0.000 1.180 156 D CA 1.716 55.575 54.000 -0.234 0.000 0.784 156 D CB -0.735 39.974 40.800 -0.152 0.000 1.093 156 D HN 1.162 nan 8.370 nan 0.000 0.421 157 G N -1.713 106.992 108.800 -0.158 0.000 2.201 157 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 157 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 157 G C 0.261 175.108 174.900 -0.088 0.000 0.994 157 G CA 0.268 45.305 45.100 -0.104 0.000 0.644 157 G HN 0.449 nan 8.290 nan 0.000 0.508 158 S N 0.514 116.147 115.700 -0.113 0.000 2.480 158 S HA 0.529 4.999 4.470 -0.000 0.000 0.286 158 S C 0.082 174.642 174.600 -0.065 0.000 1.180 158 S CA -0.385 57.762 58.200 -0.088 0.000 1.075 158 S CB 2.006 65.141 63.200 -0.107 0.000 0.996 158 S HN 0.568 nan 8.310 nan 0.000 0.487 159 E N 1.747 121.929 120.200 -0.031 0.000 2.414 159 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 159 E C -0.136 176.472 176.600 0.012 0.000 1.000 159 E CA -0.104 56.299 56.400 0.005 0.000 0.914 159 E CB 0.472 30.178 29.700 0.011 0.000 0.948 159 E HN 0.367 nan 8.360 nan 0.000 0.444 160 R N 2.875 123.410 120.500 0.058 0.000 2.483 160 R HA 0.107 4.447 4.340 -0.000 0.000 0.303 160 R C -0.155 176.188 176.300 0.071 0.000 0.987 160 R CA -0.209 55.917 56.100 0.042 0.000 0.881 160 R CB 0.892 31.204 30.300 0.020 0.000 1.177 160 R HN 0.756 nan 8.270 nan 0.000 0.451 161 Q N 2.603 122.428 119.800 0.042 0.000 2.391 161 Q HA 0.170 4.509 4.340 -0.000 0.000 0.243 161 Q C -0.594 175.418 176.000 0.020 0.000 0.874 161 Q CA -0.243 55.590 55.803 0.051 0.000 0.950 161 Q CB 0.272 29.045 28.738 0.059 0.000 1.103 161 Q HN 0.495 nan 8.270 nan 0.000 0.544 162 N N 1.896 120.597 118.700 0.002 0.000 2.454 162 N HA 0.140 4.879 4.740 -0.000 0.000 0.260 162 N C 0.702 176.188 175.510 -0.040 0.000 1.218 162 N CA 1.579 54.623 53.050 -0.010 0.000 0.904 162 N CB 0.611 39.094 38.487 -0.007 0.000 1.065 162 N HN 0.506 nan 8.380 nan 0.000 0.462 163 G N 0.109 108.886 108.800 -0.037 0.000 2.176 163 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 163 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 163 G C -0.321 174.512 174.900 -0.111 0.000 1.024 163 G CA 0.022 45.083 45.100 -0.065 0.000 0.755 163 G HN 0.486 nan 8.290 nan 0.000 0.507 164 V N 0.824 120.691 119.914 -0.079 0.000 2.394 164 V HA 0.690 4.810 4.120 -0.000 0.000 0.282 164 V C 0.491 176.589 176.094 0.007 0.000 1.031 164 V CA -0.559 61.694 62.300 -0.079 0.000 0.881 164 V CB 1.715 33.539 31.823 0.002 0.000 0.982 164 V HN 0.308 nan 8.190 nan 0.000 0.451 165 L N 5.729 126.961 121.223 0.014 0.000 2.356 165 L HA 0.606 4.945 4.340 -0.000 0.000 0.277 165 L C -0.502 176.417 176.870 0.082 0.000 0.996 165 L CA -0.468 54.405 54.840 0.054 0.000 0.822 165 L CB 1.915 43.993 42.059 0.031 0.000 1.256 165 L HN 0.573 nan 8.230 nan 0.000 0.413 166 N N 1.614 120.380 118.700 0.110 0.000 2.361 166 N HA 0.537 5.277 4.740 -0.000 0.000 0.302 166 N C -1.056 174.528 175.510 0.122 0.000 1.074 166 N CA -0.454 52.631 53.050 0.058 0.000 0.850 166 N CB 2.347 40.848 38.487 0.025 0.000 1.228 166 N HN 0.431 nan 8.380 nan 0.000 0.491 167 S N 0.883 116.609 115.700 0.043 0.000 2.548 167 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 167 S C -1.738 172.942 174.600 0.133 0.000 1.129 167 S CA -0.758 57.558 58.200 0.193 0.000 0.931 167 S CB 0.892 64.187 63.200 0.158 0.000 1.068 167 S HN 0.443 nan 8.310 nan 0.000 0.480 168 W N 3.719 125.102 121.300 0.137 0.000 2.573 168 W HA 0.328 4.988 4.660 -0.000 0.000 0.326 168 W C 0.681 177.284 176.519 0.140 0.000 1.049 168 W CA -0.644 56.798 57.345 0.161 0.000 1.220 168 W CB 1.939 31.481 29.460 0.136 0.000 1.373 168 W HN 0.855 nan 8.180 nan 0.000 0.507 169 T N -0.754 113.994 114.554 0.323 0.000 2.766 169 T HA 0.105 4.454 4.350 -0.000 0.000 0.295 169 T C 0.206 175.090 174.700 0.307 0.000 1.024 169 T CA -0.496 61.742 62.100 0.232 0.000 1.018 169 T CB 1.288 70.226 68.868 0.117 0.000 1.002 169 T HN 0.244 nan 8.240 nan 0.000 0.532 170 D N 0.373 120.885 120.400 0.187 0.000 2.377 170 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 170 D C 0.405 176.703 176.300 -0.003 0.000 1.196 170 D CA -0.238 53.862 54.000 0.167 0.000 0.962 170 D CB 0.671 41.524 40.800 0.089 0.000 1.127 170 D HN 0.668 nan 8.370 nan 0.000 0.471 171 Q N 1.060 120.760 119.800 -0.167 0.000 2.304 171 Q HA -0.072 4.268 4.340 -0.000 0.000 0.301 171 Q C -0.227 175.625 176.000 -0.247 0.000 1.063 171 Q CA 0.230 55.721 55.803 -0.520 0.000 0.947 171 Q CB 0.636 29.090 28.738 -0.474 0.000 1.201 171 Q HN 0.342 nan 8.270 nan 0.000 0.389 172 D N 2.099 122.344 120.400 -0.258 0.000 2.341 172 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 172 D C -0.136 176.102 176.300 -0.103 0.000 1.106 172 D CA 0.024 53.938 54.000 -0.144 0.000 0.905 172 D CB 1.503 42.220 40.800 -0.137 0.000 1.202 172 D HN 0.604 nan 8.370 nan 0.000 0.426 173 S N 2.141 117.803 115.700 -0.065 0.000 2.453 173 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 173 S C 1.473 176.052 174.600 -0.035 0.000 1.005 173 S CA 0.731 58.908 58.200 -0.040 0.000 0.949 173 S CB 0.231 63.417 63.200 -0.023 0.000 0.774 173 S HN 0.485 nan 8.310 nan 0.000 0.510 174 K N -0.111 120.263 120.400 -0.044 0.000 2.335 174 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 174 K C 0.971 177.542 176.600 -0.048 0.000 1.058 174 K CA 0.484 56.749 56.287 -0.037 0.000 0.988 174 K CB 0.141 32.622 32.500 -0.031 0.000 0.880 174 K HN 0.058 nan 8.250 nan 0.000 0.513 175 D N 0.048 120.409 120.400 -0.066 0.000 2.431 175 D HA 0.078 4.718 4.640 -0.000 0.000 0.227 175 D C 0.161 176.398 176.300 -0.105 0.000 1.030 175 D CA 0.369 54.324 54.000 -0.074 0.000 0.897 175 D CB 0.572 41.327 40.800 -0.075 0.000 1.058 175 D HN -0.147 nan 8.370 nan 0.000 0.500 176 S N -0.607 115.016 115.700 -0.129 0.000 3.261 176 S HA -0.176 4.294 4.470 -0.000 0.000 0.287 176 S C 0.619 175.100 174.600 -0.198 0.000 1.281 176 S CA 1.045 59.140 58.200 -0.174 0.000 1.053 176 S CB -2.035 61.060 63.200 -0.176 0.000 1.251 176 S HN 0.608 nan 8.310 nan 0.000 0.659 177 T N -1.085 113.365 114.554 -0.174 0.000 2.824 177 T HA 0.701 5.051 4.350 -0.000 0.000 0.277 177 T C -0.102 174.367 174.700 -0.385 0.000 0.975 177 T CA -0.460 61.562 62.100 -0.130 0.000 0.966 177 T CB 0.810 69.635 68.868 -0.073 0.000 1.054 177 T HN 0.185 nan 8.240 nan 0.000 0.533 178 Y N -0.731 119.381 120.300 -0.314 0.000 2.567 178 Y HA 0.659 5.208 4.550 -0.000 0.000 0.333 178 Y C 0.647 176.101 175.900 -0.744 0.000 1.106 178 Y CA -0.804 57.027 58.100 -0.449 0.000 1.157 178 Y CB 2.430 40.637 38.460 -0.422 0.000 1.277 178 Y HN 0.777 nan 8.280 nan 0.000 0.490 179 S N 1.455 117.071 115.700 -0.140 0.000 2.595 179 S HA 0.770 5.240 4.470 -0.000 0.000 0.281 179 S C -1.328 173.381 174.600 0.181 0.000 1.117 179 S CA -0.899 57.321 58.200 0.033 0.000 0.873 179 S CB 1.936 65.149 63.200 0.022 0.000 1.108 179 S HN 0.587 nan 8.310 nan 0.000 0.477 180 M N 0.890 120.618 119.600 0.215 0.000 2.421 180 M HA 0.765 5.245 4.480 -0.000 0.000 0.287 180 M C -1.151 175.165 176.300 0.027 0.000 1.183 180 M CA -0.352 54.883 55.300 -0.109 0.000 0.916 180 M CB 2.137 34.336 32.600 -0.669 0.000 1.701 180 M HN 0.509 nan 8.290 nan 0.000 0.470 181 S N 1.579 117.300 115.700 0.035 0.000 2.532 181 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 181 S C -0.743 173.882 174.600 0.042 0.000 1.083 181 S CA -0.684 57.620 58.200 0.173 0.000 1.025 181 S CB 1.817 65.237 63.200 0.365 0.000 1.056 181 S HN 0.938 nan 8.310 nan 0.000 0.494 182 S N 0.926 116.683 115.700 0.095 0.000 2.557 182 S HA 0.722 5.192 4.470 -0.000 0.000 0.291 182 S C -1.165 173.608 174.600 0.288 0.000 1.116 182 S CA -0.464 57.854 58.200 0.197 0.000 0.992 182 S CB 1.293 64.678 63.200 0.309 0.000 1.028 182 S HN 0.823 nan 8.310 nan 0.000 0.484 183 T N 4.709 119.350 114.554 0.146 0.000 2.840 183 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 183 T C -1.005 173.556 174.700 -0.232 0.000 0.991 183 T CA -0.427 61.666 62.100 -0.011 0.000 0.964 183 T CB 1.092 69.944 68.868 -0.027 0.000 0.954 183 T HN 0.542 nan 8.240 nan 0.000 0.438 184 L N 3.863 124.739 121.223 -0.580 0.000 2.265 184 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 184 L C -0.305 176.329 176.870 -0.392 0.000 1.033 184 L CA 0.228 54.635 54.840 -0.723 0.000 0.814 184 L CB 0.876 42.098 42.059 -1.395 0.000 1.203 184 L HN 0.555 nan 8.230 nan 0.000 0.423 185 T N 6.710 121.118 114.554 -0.243 0.000 2.771 185 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 185 T C -0.157 174.480 174.700 -0.105 0.000 0.982 185 T CA -0.304 61.703 62.100 -0.154 0.000 0.978 185 T CB 0.810 69.615 68.868 -0.105 0.000 0.930 185 T HN 0.515 nan 8.240 nan 0.000 0.447 186 L N 1.581 122.757 121.223 -0.078 0.000 2.301 186 L HA 0.687 5.027 4.340 -0.000 0.000 0.249 186 L C 0.486 177.356 176.870 -0.001 0.000 1.069 186 L CA -1.439 53.393 54.840 -0.013 0.000 0.865 186 L CB 1.873 43.967 42.059 0.058 0.000 1.467 186 L HN 0.592 nan 8.230 nan 0.000 0.419 187 T N -3.447 111.130 114.554 0.037 0.000 2.909 187 T HA 0.207 4.557 4.350 -0.000 0.000 0.286 187 T C 0.682 175.431 174.700 0.081 0.000 1.002 187 T CA -0.728 61.396 62.100 0.039 0.000 1.074 187 T CB 1.910 70.801 68.868 0.039 0.000 0.984 187 T HN 0.674 nan 8.240 nan 0.000 0.495 188 K N 0.684 121.124 120.400 0.066 0.000 2.173 188 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 188 K C 1.170 177.849 176.600 0.132 0.000 1.046 188 K CA 1.914 58.268 56.287 0.111 0.000 0.929 188 K CB -0.212 32.329 32.500 0.068 0.000 0.720 188 K HN 0.626 nan 8.250 nan 0.000 0.453 189 D N 0.477 120.928 120.400 0.084 0.000 2.097 189 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 189 D C 1.821 178.166 176.300 0.075 0.000 0.984 189 D CA 1.007 55.044 54.000 0.062 0.000 0.826 189 D CB -0.046 40.778 40.800 0.039 0.000 0.973 189 D HN 0.315 nan 8.370 nan 0.000 0.460 190 E N -0.627 119.636 120.200 0.104 0.000 2.047 190 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 190 E C 2.094 178.826 176.600 0.219 0.000 0.987 190 E CA 0.532 57.016 56.400 0.139 0.000 0.799 190 E CB -0.140 29.640 29.700 0.134 0.000 0.752 190 E HN 0.295 nan 8.360 nan 0.000 0.449 191 Y N 1.787 122.159 120.300 0.120 0.000 2.128 191 Y HA -0.207 4.342 4.550 -0.000 0.000 0.284 191 Y C 1.772 177.789 175.900 0.194 0.000 1.154 191 Y CA 1.897 60.097 58.100 0.167 0.000 1.149 191 Y CB -0.071 38.404 38.460 0.027 0.000 0.976 191 Y HN 0.011 nan 8.280 nan 0.000 0.505 192 E N -0.793 119.435 120.200 0.045 0.000 2.482 192 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 192 E C 2.272 178.816 176.600 -0.093 0.000 1.047 192 E CA 0.513 56.864 56.400 -0.080 0.000 0.869 192 E CB 0.019 29.729 29.700 0.016 0.000 0.836 192 E HN 0.537 nan 8.360 nan 0.000 0.520 193 R N 0.615 121.052 120.500 -0.105 0.000 2.200 193 R HA 0.021 4.360 4.340 -0.000 0.000 0.208 193 R C 0.737 176.814 176.300 -0.372 0.000 1.033 193 R CA 0.838 56.792 56.100 -0.242 0.000 1.000 193 R CB -0.444 29.673 30.300 -0.304 0.000 0.906 193 R HN 0.123 nan 8.270 nan 0.000 0.462 194 H N -0.699 118.331 119.070 -0.066 0.000 2.529 194 H HA 0.315 4.871 4.556 -0.000 0.000 0.348 194 H C 0.098 175.333 175.328 -0.156 0.000 1.152 194 H CA -0.933 55.035 56.048 -0.134 0.000 1.202 194 H CB 2.218 31.861 29.762 -0.198 0.000 1.562 194 H HN 0.160 nan 8.280 nan 0.000 0.515 195 N N 1.048 119.714 118.700 -0.056 0.000 2.245 195 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 195 N C 0.253 175.693 175.510 -0.117 0.000 1.036 195 N CA 0.593 53.609 53.050 -0.057 0.000 0.857 195 N CB 0.331 38.790 38.487 -0.046 0.000 1.015 195 N HN 0.572 nan 8.380 nan 0.000 0.436 196 S N -0.489 115.031 115.700 -0.300 0.000 2.525 196 S HA 0.504 4.973 4.470 -0.000 0.000 0.290 196 S C -1.196 173.020 174.600 -0.642 0.000 1.152 196 S CA -0.604 57.397 58.200 -0.331 0.000 1.072 196 S CB 1.052 64.132 63.200 -0.199 0.000 1.027 196 S HN 0.165 nan 8.310 nan 0.000 0.500 197 Y N 0.806 120.846 120.300 -0.433 0.000 2.361 197 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 197 Y C 0.241 176.046 175.900 -0.159 0.000 0.965 197 Y CA -0.590 57.346 58.100 -0.272 0.000 1.091 197 Y CB 2.647 40.875 38.460 -0.387 0.000 1.182 197 Y HN 0.750 nan 8.280 nan 0.000 0.450 198 T N 2.167 116.776 114.554 0.091 0.000 2.886 198 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 198 T C -1.367 173.227 174.700 -0.176 0.000 1.012 198 T CA -0.578 61.504 62.100 -0.030 0.000 0.982 198 T CB 1.305 70.129 68.868 -0.073 0.000 1.018 198 T HN 0.728 nan 8.240 nan 0.000 0.451 199 c N 3.511 121.878 118.600 -0.389 0.000 2.281 199 c HA 0.610 5.180 4.570 -0.000 0.000 0.325 199 c C -0.254 173.595 174.090 -0.401 0.000 1.282 199 c CA -0.351 55.541 56.329 -0.730 0.000 1.640 199 c CB -0.641 41.417 42.510 -0.753 0.000 2.288 199 c HN 0.933 nan 8.230 nan 0.000 0.507 200 E N 3.523 123.506 120.200 -0.362 0.000 2.199 200 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 200 E C -0.802 175.678 176.600 -0.200 0.000 0.882 200 E CA -0.260 56.011 56.400 -0.215 0.000 0.759 200 E CB 1.913 31.526 29.700 -0.144 0.000 1.148 200 E HN 0.836 nan 8.360 nan 0.000 0.412 201 A N 2.759 125.480 122.820 -0.164 0.000 2.288 201 A HA 0.563 4.883 4.320 -0.000 0.000 0.320 201 A C -0.402 177.128 177.584 -0.091 0.000 1.217 201 A CA -0.548 51.398 52.037 -0.153 0.000 0.840 201 A CB 0.886 19.773 19.000 -0.189 0.000 1.179 201 A HN 0.492 nan 8.150 nan 0.000 0.504 202 T N 2.497 117.014 114.554 -0.062 0.000 2.807 202 T HA 0.638 4.988 4.350 -0.000 0.000 0.279 202 T C -0.616 174.106 174.700 0.037 0.000 0.993 202 T CA -0.298 61.794 62.100 -0.014 0.000 0.970 202 T CB 0.884 69.741 68.868 -0.018 0.000 0.950 202 T HN 0.755 nan 8.240 nan 0.000 0.441 203 H N 0.791 119.820 119.070 -0.069 0.000 3.046 203 H HA 0.439 4.995 4.556 -0.000 0.000 0.361 203 H C 0.712 176.032 175.328 -0.012 0.000 1.235 203 H CA -0.409 55.604 56.048 -0.058 0.000 1.146 203 H CB 1.565 31.273 29.762 -0.091 0.000 1.859 203 H HN 0.600 nan 8.280 nan 0.000 0.548 204 K N 0.847 120.883 120.400 -0.607 0.000 2.442 204 K HA -0.089 4.230 4.320 -0.000 0.000 0.198 204 K C 1.572 178.108 176.600 -0.106 0.000 1.044 204 K CA 1.895 58.008 56.287 -0.290 0.000 0.948 204 K CB -1.258 31.076 32.500 -0.278 0.000 0.762 204 K HN 0.718 nan 8.250 nan 0.000 0.472 205 T N -2.543 112.027 114.554 0.026 0.000 2.995 205 T HA 0.127 4.477 4.350 -0.000 0.000 0.269 205 T C 0.913 175.667 174.700 0.090 0.000 1.091 205 T CA 0.836 63.025 62.100 0.148 0.000 1.128 205 T CB 0.014 69.061 68.868 0.298 0.000 0.891 205 T HN 0.292 nan 8.240 nan 0.000 0.492 206 S N -0.080 115.659 115.700 0.066 0.000 2.533 206 S HA 0.422 4.891 4.470 -0.000 0.000 0.271 206 S C 0.954 175.564 174.600 0.017 0.000 1.143 206 S CA -0.335 57.889 58.200 0.038 0.000 0.891 206 S CB 1.649 64.873 63.200 0.041 0.000 1.105 206 S HN 0.345 nan 8.310 nan 0.000 0.468 207 T N 0.656 115.215 114.554 0.009 0.000 2.915 207 T HA 0.024 4.373 4.350 -0.000 0.000 0.269 207 T C 1.028 175.727 174.700 -0.002 0.000 1.071 207 T CA 1.007 63.107 62.100 0.000 0.000 1.132 207 T CB -0.436 68.431 68.868 -0.001 0.000 0.878 207 T HN 0.737 nan 8.240 nan 0.000 0.479 208 S N 2.409 118.110 115.700 0.001 0.000 2.480 208 S HA 0.591 5.060 4.470 -0.000 0.000 0.286 208 S C -2.995 171.600 174.600 -0.007 0.000 1.180 208 S CA -1.680 56.517 58.200 -0.005 0.000 1.075 208 S CB 1.222 64.418 63.200 -0.006 0.000 0.996 208 S HN 0.045 nan 8.310 nan 0.000 0.487 209 P HA 0.390 nan 4.420 nan 0.000 0.277 209 P C -0.807 176.471 177.300 -0.037 0.000 1.240 209 P CA -0.668 62.414 63.100 -0.030 0.000 0.798 209 P CB 0.251 31.924 31.700 -0.045 0.000 0.979 210 I N 1.768 122.310 120.570 -0.047 0.000 2.396 210 I HA 0.069 4.238 4.170 -0.000 0.000 0.289 210 I C 0.059 176.129 176.117 -0.077 0.000 1.056 210 I CA 0.149 61.418 61.300 -0.052 0.000 1.365 210 I CB 0.523 38.492 38.000 -0.051 0.000 1.407 210 I HN 0.011 nan 8.210 nan 0.000 0.509 211 V N 7.186 127.059 119.914 -0.068 0.000 2.370 211 V HA 0.490 4.610 4.120 -0.000 0.000 0.283 211 V C -0.028 176.021 176.094 -0.075 0.000 1.023 211 V CA -0.674 61.577 62.300 -0.081 0.000 0.857 211 V CB 1.545 33.331 31.823 -0.062 0.000 0.985 211 V HN 0.523 nan 8.190 nan 0.000 0.443 212 K N 2.973 123.315 120.400 -0.098 0.000 2.443 212 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 212 K C -0.614 175.957 176.600 -0.049 0.000 0.933 212 K CA -0.225 56.019 56.287 -0.071 0.000 0.792 212 K CB 2.107 34.553 32.500 -0.089 0.000 1.185 212 K HN 0.870 nan 8.250 nan 0.000 0.425 213 S N 2.418 118.124 115.700 0.010 0.000 2.607 213 S HA 0.858 5.328 4.470 -0.000 0.000 0.273 213 S C -1.278 173.424 174.600 0.170 0.000 1.148 213 S CA -0.826 57.401 58.200 0.044 0.000 0.833 213 S CB 0.739 63.925 63.200 -0.024 0.000 1.130 213 S HN 0.488 nan 8.310 nan 0.000 0.470 214 F N -0.246 119.756 119.950 0.088 0.000 2.692 214 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 214 F C -1.313 174.575 175.800 0.146 0.000 1.123 214 F CA -1.097 56.957 58.000 0.090 0.000 0.961 214 F CB 0.893 39.937 39.000 0.073 0.000 1.383 214 F HN 0.521 nan 8.300 nan 0.000 0.483 215 N N 1.629 120.505 118.700 0.295 0.000 2.362 215 N HA 0.377 5.117 4.740 -0.000 0.000 0.298 215 N C -0.477 175.256 175.510 0.373 0.000 1.048 215 N CA -0.745 52.418 53.050 0.187 0.000 0.858 215 N CB 2.146 40.701 38.487 0.113 0.000 1.218 215 N HN 0.567 nan 8.380 nan 0.000 0.488 216 R N 0.000 120.663 120.500 0.272 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 216 R CA 0.000 56.259 56.100 0.265 0.000 0.921 216 R CB 0.000 30.330 30.300 0.050 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535