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 1kem_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRFSQSIV HSNGNTYLEW YLQKSGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 V N 0.943 120.904 119.914 0.079 0.000 2.381 2 V HA -0.010 nan 4.120 nan 0.000 0.257 2 V C -0.276 175.899 176.094 0.135 0.000 1.057 2 V CA -0.257 62.105 62.300 0.104 0.000 1.013 2 V CB -1.081 30.795 31.823 0.088 0.000 1.069 2 V HN 0.084 8.219 8.190 0.086 0.107 0.484 3 L N 7.966 129.246 121.223 0.095 0.000 2.369 3 L HA 0.106 nan 4.340 nan 0.000 0.279 3 L C -0.724 176.150 176.870 0.006 0.000 1.108 3 L CA -0.330 54.541 54.840 0.052 0.000 0.852 3 L CB 0.072 42.146 42.059 0.025 0.000 1.169 3 L HN -0.277 8.001 8.230 0.080 0.000 0.452 4 M N 4.819 124.380 119.600 -0.064 0.000 2.314 4 M HA 0.467 nan 4.480 nan 0.000 0.342 4 M C -0.735 175.394 176.300 -0.285 0.000 1.171 4 M CA -0.134 54.944 55.300 -0.369 0.000 1.098 4 M CB 1.555 33.962 32.600 -0.321 0.000 1.559 4 M HN 0.205 8.490 8.290 -0.009 0.000 0.459 5 T N 6.347 120.670 114.554 -0.385 0.000 3.050 5 T HA 0.377 nan 4.350 nan 0.000 0.310 5 T C -2.199 172.405 174.700 -0.160 0.000 0.978 5 T CA 0.188 62.174 62.100 -0.190 0.000 1.013 5 T CB 1.250 70.047 68.868 -0.119 0.000 1.000 5 T HN 0.544 8.395 8.240 -0.647 0.000 0.447 6 Q N 6.878 126.633 119.800 -0.076 0.000 2.256 6 Q HA 0.680 nan 4.340 nan 0.000 0.257 6 Q C -1.006 175.021 176.000 0.044 0.000 0.936 6 Q CA -1.161 54.649 55.803 0.012 0.000 0.903 6 Q CB 1.620 30.390 28.738 0.054 0.000 1.263 6 Q HN 0.153 8.388 8.270 -0.057 0.000 0.440 7 T N 0.547 115.148 114.554 0.078 0.000 2.868 7 T HA 0.627 nan 4.350 nan 0.000 0.306 7 T C -2.935 171.805 174.700 0.067 0.000 1.224 7 T CA -3.116 59.017 62.100 0.054 0.000 1.012 7 T CB 1.133 70.018 68.868 0.029 0.000 1.221 7 T HN 0.885 9.196 8.240 0.120 0.000 0.499 8 P HA 0.334 nan 4.420 nan 0.000 0.281 8 P C -0.657 176.654 177.300 0.018 0.000 1.281 8 P CA -0.894 62.218 63.100 0.020 0.000 0.811 8 P CB 1.081 32.786 31.700 0.008 0.000 1.154 9 L N -2.479 118.746 121.223 0.003 0.000 2.046 9 L HA -0.128 nan 4.340 nan 0.000 0.208 9 L C 0.824 177.688 176.870 -0.010 0.000 1.077 9 L CA 2.666 57.502 54.840 -0.008 0.000 0.747 9 L CB -0.096 41.950 42.059 -0.023 0.000 0.896 9 L HN 0.225 8.454 8.230 -0.003 0.000 0.432 10 S N -3.491 112.203 115.700 -0.010 0.000 2.526 10 S HA 0.623 nan 4.470 nan 0.000 0.293 10 S C -2.001 172.607 174.600 0.013 0.000 1.092 10 S CA -0.890 57.310 58.200 -0.000 0.000 0.980 10 S CB 1.262 64.447 63.200 -0.024 0.000 1.048 10 S HN -0.740 7.562 8.310 -0.013 0.000 0.483 11 L N 6.668 127.911 121.223 0.033 0.000 2.427 11 L HA 0.573 nan 4.340 nan 0.000 0.264 11 L C -2.841 174.063 176.870 0.057 0.000 0.989 11 L CA -2.532 52.326 54.840 0.030 0.000 0.865 11 L CB 3.012 45.072 42.059 0.001 0.000 1.209 11 L HN 0.669 8.928 8.230 0.048 0.000 0.430 12 P HA 0.319 nan 4.420 nan 0.000 0.271 12 P C -1.676 175.668 177.300 0.074 0.000 1.220 12 P CA -0.239 62.934 63.100 0.121 0.000 0.768 12 P CB 0.119 31.909 31.700 0.149 0.000 0.848 13 V N -0.639 119.314 119.914 0.066 0.000 3.147 13 V HA 0.509 nan 4.120 nan 0.000 0.306 13 V C -2.175 173.929 176.094 0.016 0.000 1.209 13 V CA -2.207 60.109 62.300 0.026 0.000 1.023 13 V CB 4.203 36.027 31.823 0.001 0.000 1.059 13 V HN 0.627 8.920 8.190 0.085 -0.052 0.435 14 S N 1.976 117.675 115.700 -0.002 0.000 2.475 14 S HA 0.400 nan 4.470 nan 0.000 0.298 14 S C -0.562 174.028 174.600 -0.017 0.000 1.119 14 S CA -1.808 56.386 58.200 -0.011 0.000 1.085 14 S CB 1.194 64.385 63.200 -0.014 0.000 1.028 14 S HN 0.167 8.473 8.310 -0.007 0.000 0.489 15 L N 3.744 124.957 121.223 -0.017 0.000 2.525 15 L HA -0.460 nan 4.340 nan 0.000 0.278 15 L C 1.106 177.960 176.870 -0.026 0.000 1.218 15 L CA 2.179 57.007 54.840 -0.019 0.000 0.878 15 L CB -0.516 41.535 42.059 -0.014 0.000 1.127 15 L HN 0.684 8.904 8.230 -0.017 0.000 0.492 16 G N 2.793 111.573 108.800 -0.035 0.000 2.279 16 G HA2 -0.427 nan 3.960 nan 0.000 0.223 16 G HA3 -0.427 nan 3.960 nan 0.000 0.223 16 G C -0.534 174.337 174.900 -0.049 0.000 1.015 16 G CA -0.354 44.722 45.100 -0.039 0.000 0.621 16 G HN 0.808 8.967 8.290 -0.038 0.108 0.506 17 D N 1.028 121.400 120.400 -0.046 0.000 2.369 17 D HA 0.036 nan 4.640 nan 0.000 0.241 17 D C -1.286 174.969 176.300 -0.075 0.000 1.271 17 D CA 0.793 54.762 54.000 -0.051 0.000 0.942 17 D CB 0.807 41.583 40.800 -0.039 0.000 1.129 17 D HN -0.481 7.774 8.370 -0.039 0.091 0.476 18 Q N -1.467 118.287 119.800 -0.076 0.000 2.222 18 Q HA 0.460 nan 4.340 nan 0.000 0.252 18 Q C -1.260 174.677 176.000 -0.104 0.000 0.926 18 Q CA -0.813 54.929 55.803 -0.101 0.000 0.899 18 Q CB 2.110 30.796 28.738 -0.086 0.000 1.250 18 Q HN 0.128 8.361 8.270 -0.061 0.000 0.441 19 A N 4.229 126.964 122.820 -0.143 0.000 2.469 19 A HA 0.404 nan 4.320 nan 0.000 0.299 19 A C -2.115 175.371 177.584 -0.164 0.000 1.098 19 A CA -1.255 50.694 52.037 -0.147 0.000 0.737 19 A CB 2.896 21.785 19.000 -0.186 0.000 1.312 19 A HN 0.548 8.595 8.150 -0.172 0.000 0.414 20 S N -0.581 115.036 115.700 -0.139 0.000 2.668 20 S HA 0.500 nan 4.470 nan 0.000 0.277 20 S C -1.196 173.339 174.600 -0.108 0.000 1.170 20 S CA -0.238 57.882 58.200 -0.133 0.000 0.994 20 S CB 2.234 65.385 63.200 -0.082 0.000 1.051 20 S HN 0.022 8.264 8.310 -0.114 0.000 0.484 21 I N 5.487 125.971 120.570 -0.144 0.000 2.530 21 I HA 0.404 nan 4.170 nan 0.000 0.297 21 I C -1.482 174.688 176.117 0.089 0.000 1.011 21 I CA -1.414 59.862 61.300 -0.039 0.000 1.107 21 I CB 3.165 41.125 38.000 -0.067 0.000 1.285 21 I HN 0.844 8.914 8.210 -0.233 0.000 0.436 22 S N 5.089 120.917 115.700 0.213 0.000 2.536 22 S HA 0.734 nan 4.470 nan 0.000 0.298 22 S C -2.096 172.721 174.600 0.362 0.000 1.083 22 S CA -2.269 56.111 58.200 0.300 0.000 0.995 22 S CB 2.655 65.948 63.200 0.156 0.000 1.058 22 S HN 0.885 9.295 8.310 0.166 0.000 0.488 23 c N 2.327 121.167 118.600 0.399 0.000 2.431 23 c HA 0.750 nan 4.570 nan 0.000 0.321 23 c C -2.234 171.965 174.090 0.182 0.000 1.202 23 c CA -1.348 55.087 56.329 0.177 0.000 1.398 23 c CB 1.730 44.287 42.510 0.078 0.000 2.047 23 c HN 0.683 9.209 8.230 0.493 0.000 0.465 24 R N 5.035 125.456 120.500 -0.132 0.000 2.725 24 R HA 0.888 nan 4.340 nan 0.000 0.277 24 R C -1.918 174.136 176.300 -0.410 0.000 0.987 24 R CA -1.718 54.353 56.100 -0.049 0.000 0.901 24 R CB 4.280 34.575 30.300 -0.010 0.000 1.207 24 R HN 0.849 8.841 8.270 -0.285 0.108 0.463 25 F N 0.457 120.455 119.950 0.081 0.000 2.561 25 F HA 0.510 nan 4.527 nan 0.000 0.321 25 F C 0.326 176.132 175.800 0.010 0.000 1.065 25 F CA -1.663 56.361 58.000 0.040 0.000 0.934 25 F CB 2.452 41.477 39.000 0.042 0.000 1.215 25 F HN 0.624 9.037 8.300 0.380 0.115 0.471 26 S N 0.376 116.164 115.700 0.147 0.000 2.402 26 S HA -0.221 nan 4.470 nan 0.000 0.229 26 S C -0.345 174.301 174.600 0.077 0.000 1.021 26 S CA 2.317 60.565 58.200 0.080 0.000 0.974 26 S CB 0.478 63.712 63.200 0.057 0.000 0.800 26 S HN 0.352 8.751 8.310 0.147 0.000 0.484 27 Q N -1.471 118.388 119.800 0.098 0.000 2.484 27 Q HA 0.095 nan 4.340 nan 0.000 0.285 27 Q C -1.923 174.081 176.000 0.007 0.000 1.097 27 Q CA -1.831 53.993 55.803 0.036 0.000 0.802 27 Q CB 2.594 31.338 28.738 0.009 0.000 1.444 27 Q HN -0.700 7.638 8.270 0.160 0.027 0.429 28 S N 0.221 115.893 115.700 -0.046 0.000 2.549 28 S HA 0.040 nan 4.470 nan 0.000 0.279 28 S C 0.441 174.879 174.600 -0.269 0.000 1.321 28 S CA -0.020 58.129 58.200 -0.085 0.000 1.054 28 S CB 0.511 63.681 63.200 -0.051 0.000 0.899 28 S HN 0.054 8.342 8.310 -0.036 0.000 0.497 29 I N 1.093 121.457 120.570 -0.344 0.000 3.889 29 I HA 0.323 nan 4.170 nan 0.000 0.332 29 I C -1.011 174.964 176.117 -0.236 0.000 1.493 29 I CA -0.960 59.912 61.300 -0.714 0.000 1.158 29 I CB -0.086 37.407 38.000 -0.844 0.000 1.117 29 I HN -0.138 7.973 8.210 -0.164 0.000 0.411 30 V N 1.331 121.209 119.914 -0.060 0.000 2.655 30 V HA -0.172 nan 4.120 nan 0.000 0.300 30 V C -0.041 176.176 176.094 0.205 0.000 1.044 30 V CA 0.121 62.461 62.300 0.066 0.000 1.095 30 V CB -0.643 31.201 31.823 0.036 0.000 0.952 30 V HN -0.726 7.329 8.190 -0.095 0.079 0.485 31 H N 7.433 126.567 119.070 0.107 0.000 2.508 31 H HA 0.177 nan 4.556 nan 0.000 0.358 31 H C 1.221 176.589 175.328 0.066 0.000 1.212 31 H CA -0.332 55.789 56.048 0.122 0.000 1.356 31 H CB 3.237 33.075 29.762 0.127 0.000 1.525 31 H HN 0.594 8.988 8.280 0.190 0.000 0.578 32 S N 4.693 120.148 115.700 -0.409 0.000 2.387 32 S HA -0.347 nan 4.470 nan 0.000 0.230 32 S C 0.951 175.553 174.600 0.005 0.000 1.035 32 S CA 2.853 60.940 58.200 -0.190 0.000 1.014 32 S CB -0.157 62.882 63.200 -0.268 0.000 0.836 32 S HN 0.441 8.063 8.310 -1.147 0.000 0.466 33 N N -0.307 118.502 118.700 0.182 0.000 2.571 33 N HA -0.078 nan 4.740 nan 0.000 0.189 33 N C 1.162 176.732 175.510 0.099 0.000 1.154 33 N CA -0.452 52.704 53.050 0.176 0.000 0.907 33 N CB -0.318 38.323 38.487 0.256 0.000 0.977 33 N HN -0.522 8.081 8.380 0.406 0.020 0.449 34 G N -2.986 105.860 108.800 0.076 0.000 2.258 34 G HA2 -0.446 nan 3.960 nan 0.000 0.233 34 G HA3 -0.446 nan 3.960 nan 0.000 0.233 34 G C -0.346 174.545 174.900 -0.014 0.000 1.006 34 G CA -0.039 45.078 45.100 0.029 0.000 0.620 34 G HN 0.205 8.355 8.290 0.091 0.195 0.511 35 N N 1.338 119.996 118.700 -0.069 0.000 2.424 35 N HA 0.125 nan 4.740 nan 0.000 0.257 35 N C -1.879 173.424 175.510 -0.344 0.000 1.250 35 N CA 0.245 53.131 53.050 -0.272 0.000 0.946 35 N CB 1.253 39.421 38.487 -0.531 0.000 1.175 35 N HN -0.433 8.102 8.380 -0.005 -0.158 0.477 36 T N 2.050 116.372 114.554 -0.387 0.000 2.864 36 T HA 0.282 nan 4.350 nan 0.000 0.299 36 T C -0.554 173.938 174.700 -0.347 0.000 1.011 36 T CA 0.069 62.008 62.100 -0.268 0.000 0.975 36 T CB 0.862 69.690 68.868 -0.067 0.000 0.962 36 T HN 0.102 8.138 8.240 -0.341 0.000 0.448 37 Y N 7.062 127.321 120.300 -0.068 0.000 2.767 37 Y HA 0.049 nan 4.550 nan 0.000 0.354 37 Y C -1.659 174.140 175.900 -0.168 0.000 1.292 37 Y CA -2.111 55.946 58.100 -0.073 0.000 1.749 37 Y CB -1.263 37.157 38.460 -0.067 0.000 1.841 37 Y HN 0.467 8.685 8.280 -0.104 0.000 0.454 38 L N 1.585 122.711 121.223 -0.162 0.000 2.272 38 L HA 0.397 nan 4.340 nan 0.000 0.289 38 L C -1.065 175.693 176.870 -0.186 0.000 1.032 38 L CA -0.972 53.654 54.840 -0.357 0.000 0.810 38 L CB 1.764 43.335 42.059 -0.814 0.000 1.205 38 L HN -0.713 7.370 8.230 -0.154 0.055 0.422 39 E N 6.087 126.181 120.200 -0.177 0.000 2.263 39 E HA 0.604 nan 4.350 nan 0.000 0.264 39 E C -1.928 174.478 176.600 -0.324 0.000 0.923 39 E CA -1.230 55.080 56.400 -0.150 0.000 0.802 39 E CB 4.056 33.702 29.700 -0.091 0.000 1.228 39 E HN 1.054 9.190 8.360 -0.186 0.112 0.417 40 W N -1.294 119.861 121.300 -0.241 0.000 2.715 40 W HA 0.398 nan 4.660 nan 0.000 0.331 40 W C -1.235 175.116 176.519 -0.280 0.000 1.031 40 W CA -1.049 56.245 57.345 -0.085 0.000 1.237 40 W CB 2.652 32.150 29.460 0.065 0.000 1.378 40 W HN 0.497 8.620 8.180 -0.095 0.000 0.454 41 Y N 1.893 122.471 120.300 0.464 0.000 2.446 41 Y HA 0.682 nan 4.550 nan 0.000 0.338 41 Y C -1.789 174.228 175.900 0.195 0.000 1.055 41 Y CA -1.210 57.047 58.100 0.263 0.000 1.101 41 Y CB 2.873 41.462 38.460 0.214 0.000 1.221 41 Y HN 1.002 9.615 8.280 0.555 0.000 0.460 42 L N 2.163 123.480 121.223 0.157 0.000 2.319 42 L HA 0.604 nan 4.340 nan 0.000 0.281 42 L C -2.202 174.623 176.870 -0.075 0.000 1.005 42 L CA -1.419 53.330 54.840 -0.152 0.000 0.828 42 L CB 2.538 44.403 42.059 -0.324 0.000 1.227 42 L HN 0.918 9.146 8.230 0.180 0.111 0.415 43 Q N 7.867 127.642 119.800 -0.041 0.000 2.368 43 Q HA 0.410 nan 4.340 nan 0.000 0.263 43 Q C -1.630 174.347 176.000 -0.037 0.000 1.009 43 Q CA -1.553 54.236 55.803 -0.023 0.000 0.818 43 Q CB 2.389 31.136 28.738 0.016 0.000 1.239 43 Q HN 0.813 9.072 8.270 -0.020 0.000 0.464 44 K N 5.292 125.665 120.400 -0.045 0.000 2.098 44 K HA 0.115 nan 4.320 nan 0.000 0.244 44 K C -0.360 176.236 176.600 -0.006 0.000 1.014 44 K CA -1.485 54.788 56.287 -0.023 0.000 0.917 44 K CB 1.058 33.548 32.500 -0.017 0.000 1.072 44 K HN 0.481 8.701 8.250 -0.050 0.000 0.477 45 S N 0.685 116.390 115.700 0.007 0.000 2.515 45 S HA -0.233 nan 4.470 nan 0.000 0.285 45 S C 1.123 175.724 174.600 0.001 0.000 1.265 45 S CA 2.090 60.297 58.200 0.011 0.000 1.079 45 S CB -0.188 63.023 63.200 0.020 0.000 0.877 45 S HN 0.516 8.833 8.310 0.012 0.000 0.493 46 G N 4.987 113.785 108.800 -0.005 0.000 2.168 46 G HA2 -0.392 nan 3.960 nan 0.000 0.257 46 G HA3 -0.392 nan 3.960 nan 0.000 0.257 46 G C -1.068 173.820 174.900 -0.021 0.000 0.997 46 G CA 0.323 45.416 45.100 -0.012 0.000 0.708 46 G HN 0.409 8.697 8.290 -0.003 0.000 0.520 47 Q N -0.861 118.922 119.800 -0.028 0.000 2.416 47 Q HA 0.240 nan 4.340 nan 0.000 0.279 47 Q C -1.085 174.879 176.000 -0.060 0.000 1.101 47 Q CA -1.297 54.484 55.803 -0.037 0.000 0.830 47 Q CB 2.869 31.590 28.738 -0.029 0.000 1.402 47 Q HN -0.382 7.833 8.270 -0.027 0.039 0.445 48 S N 0.710 116.369 115.700 -0.069 0.000 2.601 48 S HA 0.292 nan 4.470 nan 0.000 0.271 48 S C -1.997 172.537 174.600 -0.111 0.000 1.305 48 S CA -1.523 56.617 58.200 -0.101 0.000 1.022 48 S CB -0.049 63.094 63.200 -0.096 0.000 0.940 48 S HN 0.065 8.342 8.310 -0.056 0.000 0.525 49 P HA -0.022 nan 4.420 nan 0.000 0.269 49 P C -1.973 175.274 177.300 -0.088 0.000 1.209 49 P CA -0.087 62.922 63.100 -0.151 0.000 0.776 49 P CB 0.537 32.052 31.700 -0.309 0.000 0.876 50 K N 3.093 123.496 120.400 0.005 0.000 2.316 50 K HA 0.297 nan 4.320 nan 0.000 0.251 50 K C -1.517 175.192 176.600 0.181 0.000 0.934 50 K CA -1.539 54.766 56.287 0.030 0.000 0.802 50 K CB 3.087 35.582 32.500 -0.009 0.000 1.171 50 K HN 0.500 8.650 8.250 0.026 0.115 0.426 51 L N 5.276 126.571 121.223 0.120 0.000 2.367 51 L HA 0.274 nan 4.340 nan 0.000 0.275 51 L C -0.922 175.950 176.870 0.003 0.000 1.129 51 L CA 0.710 55.590 54.840 0.067 0.000 0.839 51 L CB 0.659 42.632 42.059 -0.143 0.000 1.133 51 L HN 0.334 8.545 8.230 -0.031 0.000 0.453 52 L N 5.199 126.421 121.223 -0.003 0.000 2.435 52 L HA 0.242 nan 4.340 nan 0.000 0.195 52 L C -0.400 176.546 176.870 0.127 0.000 1.072 52 L CA 1.593 56.435 54.840 0.004 0.000 0.833 52 L CB 1.598 43.594 42.059 -0.105 0.000 1.081 52 L HN 0.991 9.177 8.230 -0.074 0.000 0.485 53 I N -5.805 114.853 120.570 0.146 0.000 2.769 53 I HA 0.445 nan 4.170 nan 0.000 0.298 53 I C -2.360 173.871 176.117 0.189 0.000 1.128 53 I CA -0.949 60.453 61.300 0.169 0.000 1.031 53 I CB 4.202 42.314 38.000 0.186 0.000 1.235 53 I HN -0.794 7.484 8.210 0.113 0.000 0.423 54 Y N 2.798 123.173 120.300 0.125 0.000 2.602 54 Y HA 0.391 nan 4.550 nan 0.000 0.342 54 Y C -1.498 174.465 175.900 0.104 0.000 1.029 54 Y CA -2.754 55.403 58.100 0.096 0.000 1.080 54 Y CB 2.188 40.721 38.460 0.122 0.000 1.284 54 Y HN 0.997 9.026 8.280 -0.226 0.115 0.485 55 K N -1.400 119.118 120.400 0.197 0.000 3.490 55 K HA -0.548 nan 4.320 nan 0.000 0.273 55 K C 0.270 176.853 176.600 -0.029 0.000 0.916 55 K CA 1.287 57.608 56.287 0.058 0.000 0.718 55 K CB -2.698 29.869 32.500 0.112 0.000 1.477 55 K HN 0.528 8.972 8.250 0.324 0.000 0.452 56 V N -4.933 114.979 119.914 -0.003 0.000 0.439 56 V HA -0.546 nan 4.120 nan 0.000 0.091 56 V C -0.093 176.088 176.094 0.146 0.000 2.586 56 V CA 3.091 65.444 62.300 0.089 0.000 3.733 56 V CB -0.848 31.072 31.823 0.162 0.000 1.009 56 V HN 0.680 8.752 8.190 -0.019 0.106 1.056 57 S N -4.213 111.505 115.700 0.031 0.000 2.893 57 S HA 0.096 nan 4.470 nan 0.000 0.258 57 S C -0.654 173.886 174.600 -0.100 0.000 1.034 57 S CA -0.075 58.129 58.200 0.008 0.000 1.167 57 S CB 2.008 65.221 63.200 0.021 0.000 1.137 57 S HN 0.082 8.278 8.310 -0.030 0.096 0.650 58 N N 4.457 122.987 118.700 -0.283 0.000 2.420 58 N HA 0.045 nan 4.740 nan 0.000 0.249 58 N C -1.620 173.651 175.510 -0.399 0.000 1.033 58 N CA -0.059 52.682 53.050 -0.515 0.000 0.944 58 N CB 1.036 38.848 38.487 -1.126 0.000 1.113 58 N HN 0.004 8.208 8.380 -0.294 0.000 0.502 59 R N 5.620 126.050 120.500 -0.116 0.000 2.370 59 R HA -0.003 nan 4.340 nan 0.000 0.309 59 R C -0.204 176.198 176.300 0.170 0.000 1.059 59 R CA 0.270 56.398 56.100 0.048 0.000 0.981 59 R CB 0.456 30.793 30.300 0.061 0.000 0.972 59 R HN 0.233 8.446 8.270 -0.095 0.000 0.437 60 F N 8.015 128.074 119.950 0.181 0.000 2.490 60 F HA -0.075 nan 4.527 nan 0.000 0.336 60 F C -0.177 175.710 175.800 0.145 0.000 1.178 60 F CA 0.431 58.590 58.000 0.265 0.000 1.301 60 F CB 1.415 40.543 39.000 0.213 0.000 1.175 60 F HN 0.541 8.972 8.300 0.403 0.111 0.593 61 S N 3.291 118.311 115.700 -1.133 0.000 2.549 61 S HA -0.177 nan 4.470 nan 0.000 0.286 61 S C 0.687 175.104 174.600 -0.305 0.000 1.314 61 S CA 2.433 60.222 58.200 -0.684 0.000 1.062 61 S CB 0.188 62.919 63.200 -0.781 0.000 0.865 61 S HN 0.332 7.296 8.310 -2.244 0.000 0.498 62 G N 3.162 111.907 108.800 -0.091 0.000 2.268 62 G HA2 -0.441 nan 3.960 nan 0.000 0.240 62 G HA3 -0.441 nan 3.960 nan 0.000 0.240 62 G C -0.773 174.174 174.900 0.078 0.000 1.010 62 G CA 0.058 45.174 45.100 0.026 0.000 0.618 62 G HN 0.115 8.348 8.290 -0.095 0.000 0.516 63 V N 4.518 124.491 119.914 0.099 0.000 2.521 63 V HA 0.111 nan 4.120 nan 0.000 0.286 63 V C -1.425 174.754 176.094 0.143 0.000 1.034 63 V CA -1.956 60.400 62.300 0.093 0.000 1.045 63 V CB -0.216 31.654 31.823 0.078 0.000 0.974 63 V HN -0.558 7.598 8.190 0.098 0.093 0.480 64 P HA -0.009 nan 4.420 nan 0.000 0.269 64 P C -0.288 177.154 177.300 0.236 0.000 1.211 64 P CA 0.053 63.295 63.100 0.237 0.000 0.781 64 P CB 0.600 32.481 31.700 0.302 0.000 0.877 65 D N -0.639 119.840 120.400 0.132 0.000 2.363 65 D HA -0.136 nan 4.640 nan 0.000 0.226 65 D C 0.396 176.730 176.300 0.057 0.000 1.020 65 D CA 1.809 55.864 54.000 0.091 0.000 0.892 65 D CB -0.412 40.417 40.800 0.049 0.000 0.900 65 D HN 0.296 8.727 8.370 0.102 0.000 0.531 66 R N -3.191 117.329 120.500 0.033 0.000 2.275 66 R HA -0.027 nan 4.340 nan 0.000 0.199 66 R C -0.876 175.298 176.300 -0.209 0.000 0.989 66 R CA 0.644 56.678 56.100 -0.110 0.000 1.016 66 R CB -0.293 29.897 30.300 -0.183 0.000 0.918 66 R HN -0.352 7.898 8.270 0.087 0.073 0.473 67 F N 1.270 121.212 119.950 -0.014 0.000 2.411 67 F HA 0.118 nan 4.527 nan 0.000 0.355 67 F C -1.329 174.438 175.800 -0.056 0.000 1.117 67 F CA -0.134 57.844 58.000 -0.036 0.000 1.139 67 F CB 0.641 39.648 39.000 0.012 0.000 1.120 67 F HN -0.792 7.613 8.300 0.262 0.052 0.493 68 S N 4.356 120.083 115.700 0.044 0.000 2.521 68 S HA 0.312 nan 4.470 nan 0.000 0.295 68 S C -1.538 173.028 174.600 -0.057 0.000 1.098 68 S CA -1.668 56.533 58.200 0.001 0.000 0.999 68 S CB 2.969 66.155 63.200 -0.022 0.000 1.034 68 S HN 0.235 8.423 8.310 -0.030 0.103 0.483 69 G N 0.240 109.032 108.800 -0.013 0.000 2.448 69 G HA2 0.600 nan 3.960 nan 0.000 0.324 69 G HA3 0.600 nan 3.960 nan 0.000 0.324 69 G C -1.924 173.040 174.900 0.107 0.000 1.203 69 G CA -1.393 43.717 45.100 0.016 0.000 0.954 69 G HN -0.126 8.176 8.290 0.020 0.000 0.480 70 S N 0.761 116.576 115.700 0.192 0.000 2.672 70 S HA 0.336 nan 4.470 nan 0.000 0.271 70 S C -1.520 173.249 174.600 0.282 0.000 1.171 70 S CA -1.005 57.309 58.200 0.191 0.000 0.817 70 S CB 1.911 65.165 63.200 0.090 0.000 1.150 70 S HN 0.708 9.071 8.310 0.251 0.097 0.478 71 G N -1.334 107.553 108.800 0.146 0.000 2.384 71 G HA2 -0.160 nan 3.960 nan 0.000 0.668 71 G HA3 -0.160 nan 3.960 nan 0.000 0.668 71 G C -2.475 172.358 174.900 -0.113 0.000 1.280 71 G CA -0.263 44.802 45.100 -0.059 0.000 0.992 71 G HN 0.099 8.445 8.290 0.095 0.000 0.512 72 S N -1.005 114.381 115.700 -0.524 0.000 2.580 72 S HA 0.227 nan 4.470 nan 0.000 0.281 72 S C 0.077 174.417 174.600 -0.433 0.000 1.129 72 S CA -0.621 57.424 58.200 -0.259 0.000 0.862 72 S CB 1.662 64.827 63.200 -0.059 0.000 1.090 72 S HN -0.008 7.845 8.310 -0.762 0.000 0.451 73 G N 2.650 111.368 108.800 -0.136 0.000 4.766 73 G HA2 -0.476 nan 3.960 nan 0.000 0.314 73 G HA3 -0.476 nan 3.960 nan 0.000 0.314 73 G C 0.164 175.025 174.900 -0.065 0.000 1.427 73 G CA 1.839 46.890 45.100 -0.081 0.000 1.024 73 G HN 0.640 9.004 8.290 0.123 0.000 0.754 74 T N -0.721 113.729 114.554 -0.174 0.000 2.955 74 T HA 0.282 nan 4.350 nan 0.000 0.251 74 T C -0.916 173.790 174.700 0.010 0.000 1.002 74 T CA 0.397 62.518 62.100 0.035 0.000 0.970 74 T CB 1.572 70.464 68.868 0.039 0.000 1.091 74 T HN -0.313 7.779 8.240 -0.247 0.000 0.495 75 D N 2.883 123.073 120.400 -0.351 0.000 2.502 75 D HA 0.821 nan 4.640 nan 0.000 0.249 75 D C -2.229 173.778 176.300 -0.488 0.000 1.092 75 D CA -0.157 53.717 54.000 -0.211 0.000 0.839 75 D CB 3.120 43.852 40.800 -0.114 0.000 1.264 75 D HN -0.741 7.320 8.370 -0.515 0.000 0.511 76 F N 1.019 121.102 119.950 0.221 0.000 2.620 76 F HA 0.681 nan 4.527 nan 0.000 0.320 76 F C -0.833 175.164 175.800 0.329 0.000 1.069 76 F CA -1.584 56.581 58.000 0.275 0.000 0.953 76 F CB 4.843 44.052 39.000 0.347 0.000 1.322 76 F HN 0.915 9.330 8.300 0.355 0.099 0.479 77 T N 1.700 116.558 114.554 0.507 0.000 3.032 77 T HA 0.578 nan 4.350 nan 0.000 0.312 77 T C -2.287 172.410 174.700 -0.005 0.000 1.078 77 T CA 0.462 62.725 62.100 0.272 0.000 1.028 77 T CB 2.783 71.717 68.868 0.110 0.000 1.091 77 T HN 0.814 9.266 8.240 0.529 0.105 0.457 78 L N 4.612 125.559 121.223 -0.459 0.000 2.334 78 L HA 0.842 nan 4.340 nan 0.000 0.275 78 L C -2.163 174.461 176.870 -0.410 0.000 1.036 78 L CA -1.810 52.541 54.840 -0.815 0.000 0.807 78 L CB 3.074 44.133 42.059 -1.666 0.000 1.231 78 L HN 0.907 8.893 8.230 -0.406 0.000 0.438 79 K N 5.210 125.434 120.400 -0.294 0.000 2.695 79 K HA 0.339 nan 4.320 nan 0.000 0.255 79 K C -1.500 174.959 176.600 -0.235 0.000 1.016 79 K CA -0.446 55.709 56.287 -0.220 0.000 0.928 79 K CB 2.768 35.183 32.500 -0.141 0.000 1.235 79 K HN 0.589 8.679 8.250 -0.266 0.000 0.467 80 I N 7.752 128.139 120.570 -0.305 0.000 2.329 80 I HA 0.038 nan 4.170 nan 0.000 0.295 80 I C -0.306 175.633 176.117 -0.297 0.000 1.109 80 I CA -0.045 60.999 61.300 -0.427 0.000 1.297 80 I CB -0.405 37.276 38.000 -0.532 0.000 1.433 80 I HN 0.179 8.210 8.210 -0.299 0.000 0.509 81 S N 8.393 123.940 115.700 -0.256 0.000 4.183 81 S HA -0.018 nan 4.470 nan 0.000 0.195 81 S C -0.670 173.832 174.600 -0.162 0.000 1.421 81 S CA 0.072 58.171 58.200 -0.168 0.000 0.920 81 S CB -1.831 61.296 63.200 -0.121 0.000 1.525 81 S HN 0.758 8.814 8.310 -0.277 0.088 0.447 82 R N -3.145 117.253 120.500 -0.169 0.000 2.184 82 R HA -0.198 nan 4.340 nan 0.000 0.321 82 R C -0.549 175.657 176.300 -0.158 0.000 1.007 82 R CA -0.239 55.781 56.100 -0.135 0.000 0.548 82 R CB -1.426 28.813 30.300 -0.102 0.000 1.694 82 R HN -0.359 7.732 8.270 -0.181 0.070 0.387 83 V N 1.799 121.623 119.914 -0.149 0.000 2.720 83 V HA -0.183 nan 4.120 nan 0.000 0.307 83 V C -0.922 175.132 176.094 -0.067 0.000 1.071 83 V CA 2.469 64.694 62.300 -0.126 0.000 1.199 83 V CB 0.529 32.298 31.823 -0.091 0.000 0.900 83 V HN 0.566 8.574 8.190 -0.139 0.099 0.494 84 E N 6.200 126.379 120.200 -0.035 0.000 2.312 84 E HA 0.268 nan 4.350 nan 0.000 0.267 84 E C 0.167 176.790 176.600 0.037 0.000 0.894 84 E CA -1.855 54.547 56.400 0.003 0.000 0.773 84 E CB 3.888 33.596 29.700 0.013 0.000 1.241 84 E HN 0.037 8.672 8.360 -0.033 -0.294 0.432 85 A N 4.109 126.949 122.820 0.032 0.000 1.958 85 A HA -0.241 nan 4.320 nan 0.000 0.221 85 A C 1.190 178.812 177.584 0.064 0.000 1.178 85 A CA 3.016 55.077 52.037 0.040 0.000 0.642 85 A CB -0.855 18.160 19.000 0.025 0.000 0.816 85 A HN 0.606 8.768 8.150 0.020 0.000 0.453 86 E N -4.674 115.571 120.200 0.076 0.000 2.516 86 E HA -0.191 nan 4.350 nan 0.000 0.199 86 E C 0.779 177.469 176.600 0.150 0.000 1.069 86 E CA 1.601 58.059 56.400 0.097 0.000 0.876 86 E CB -1.469 28.287 29.700 0.094 0.000 0.843 86 E HN 0.431 8.789 8.360 0.067 0.042 0.530 87 D N -1.192 119.319 120.400 0.185 0.000 2.389 87 D HA 0.072 nan 4.640 nan 0.000 0.206 87 D C -0.125 176.357 176.300 0.304 0.000 1.055 87 D CA 0.291 54.481 54.000 0.317 0.000 0.856 87 D CB 0.486 41.496 40.800 0.350 0.000 0.957 87 D HN -0.020 8.247 8.370 0.142 0.188 0.509 88 L N 0.924 122.262 121.223 0.190 0.000 2.615 88 L HA -0.240 nan 4.340 nan 0.000 0.271 88 L C -0.453 176.500 176.870 0.138 0.000 1.183 88 L CA 1.589 56.532 54.840 0.171 0.000 0.933 88 L CB -0.397 41.724 42.059 0.105 0.000 1.199 88 L HN -0.819 7.499 8.230 0.145 0.000 0.487 89 G N 2.002 110.898 108.800 0.161 0.000 2.427 89 G HA2 0.235 nan 3.960 nan 0.000 0.306 89 G HA3 0.235 nan 3.960 nan 0.000 0.306 89 G C -2.986 171.950 174.900 0.060 0.000 1.280 89 G CA -0.021 45.105 45.100 0.043 0.000 0.837 89 G HN -0.714 7.732 8.290 0.260 0.000 0.482 90 V N 0.392 120.284 119.914 -0.036 0.000 2.435 90 V HA 0.728 nan 4.120 nan 0.000 0.290 90 V C -1.311 174.702 176.094 -0.134 0.000 1.030 90 V CA -1.310 60.968 62.300 -0.036 0.000 0.881 90 V CB 1.013 32.803 31.823 -0.055 0.000 0.983 90 V HN 0.201 8.355 8.190 -0.060 0.000 0.445 91 Y N 5.672 125.936 120.300 -0.061 0.000 2.341 91 Y HA 0.544 nan 4.550 nan 0.000 0.337 91 Y C -1.027 174.895 175.900 0.037 0.000 1.014 91 Y CA -1.996 56.174 58.100 0.116 0.000 1.111 91 Y CB 2.256 40.833 38.460 0.196 0.000 1.194 91 Y HN 0.869 9.160 8.280 0.208 0.113 0.462 92 Y N 0.766 121.358 120.300 0.486 0.000 2.425 92 Y HA 0.348 nan 4.550 nan 0.000 0.344 92 Y C -1.314 174.843 175.900 0.427 0.000 0.969 92 Y CA -1.326 57.043 58.100 0.449 0.000 1.052 92 Y CB 3.506 42.221 38.460 0.426 0.000 1.215 92 Y HN 0.789 9.483 8.280 0.689 0.000 0.451 93 c N 0.246 118.981 118.600 0.225 0.000 2.351 93 c HA 0.973 nan 4.570 nan 0.000 0.359 93 c C -1.955 172.190 174.090 0.091 0.000 1.193 93 c CA -3.888 52.193 56.329 -0.412 0.000 2.270 93 c CB 2.286 44.045 42.510 -1.251 0.000 2.369 93 c HN 0.638 9.014 8.230 0.244 0.000 0.553 94 F N 1.627 121.459 119.950 -0.197 0.000 2.641 94 F HA 0.532 nan 4.527 nan 0.000 0.308 94 F C -3.425 172.280 175.800 -0.159 0.000 1.105 94 F CA -0.550 57.371 58.000 -0.133 0.000 0.964 94 F CB 4.339 43.273 39.000 -0.110 0.000 1.294 94 F HN 0.715 8.790 8.300 -0.234 0.085 0.442 95 Q N 3.532 122.697 119.800 -1.058 0.000 2.309 95 Q HA 0.588 nan 4.340 nan 0.000 0.273 95 Q C -1.922 173.448 176.000 -1.050 0.000 1.040 95 Q CA -1.491 53.889 55.803 -0.706 0.000 0.834 95 Q CB 2.906 31.358 28.738 -0.477 0.000 1.345 95 Q HN 0.156 7.528 8.270 -1.497 0.000 0.414 96 G N -0.212 108.257 108.800 -0.551 0.000 3.839 96 G HA2 0.358 nan 3.960 nan 0.000 0.286 96 G HA3 0.358 nan 3.960 nan 0.000 0.286 96 G C -0.303 174.496 174.900 -0.168 0.000 1.005 96 G CA -0.042 44.845 45.100 -0.355 0.000 0.824 96 G HN 0.552 8.685 8.290 -0.261 0.000 0.489 97 S N 1.128 116.757 115.700 -0.118 0.000 2.503 97 S HA -0.048 nan 4.470 nan 0.000 0.217 97 S C 0.248 174.641 174.600 -0.345 0.000 0.999 97 S CA 0.840 58.956 58.200 -0.141 0.000 0.914 97 S CB 0.760 63.983 63.200 0.038 0.000 0.782 97 S HN -0.394 7.977 8.310 -0.089 -0.115 0.520 98 H N 0.734 119.764 119.070 -0.067 0.000 2.679 98 H HA 0.168 nan 4.556 nan 0.000 0.360 98 H C -1.551 173.742 175.328 -0.059 0.000 1.105 98 H CA -0.205 55.814 56.048 -0.049 0.000 1.196 98 H CB 2.834 32.559 29.762 -0.062 0.000 1.636 98 H HN -0.452 8.069 8.280 0.013 -0.233 0.531 99 V N 3.060 123.014 119.914 0.068 0.000 2.555 99 V HA 0.075 nan 4.120 nan 0.000 0.286 99 V C -0.541 175.589 176.094 0.060 0.000 1.044 99 V CA -3.201 59.121 62.300 0.037 0.000 1.026 99 V CB -0.058 31.779 31.823 0.023 0.000 0.981 99 V HN 0.470 8.695 8.190 0.059 0.000 0.480 100 P HA 0.258 nan 4.420 nan 0.000 0.287 100 P C -1.689 175.605 177.300 -0.010 0.000 1.281 100 P CA -0.842 62.272 63.100 0.023 0.000 0.781 100 P CB 0.948 32.667 31.700 0.031 0.000 0.903 101 R N 1.946 122.420 120.500 -0.043 0.000 2.389 101 R HA 0.159 nan 4.340 nan 0.000 0.295 101 R C -0.509 175.723 176.300 -0.114 0.000 1.075 101 R CA 0.323 56.339 56.100 -0.141 0.000 1.005 101 R CB 0.676 30.916 30.300 -0.100 0.000 0.987 101 R HN 0.133 8.391 8.270 -0.020 0.000 0.452 102 T N 4.790 119.182 114.554 -0.270 0.000 2.717 102 T HA 0.210 nan 4.350 nan 0.000 0.315 102 T C -2.118 172.554 174.700 -0.048 0.000 1.746 102 T CA -0.071 61.995 62.100 -0.056 0.000 1.001 102 T CB 2.292 71.190 68.868 0.050 0.000 1.673 102 T HN -0.276 7.617 8.240 -0.578 0.000 0.498 103 F N 0.760 120.902 119.950 0.319 0.000 2.377 103 F HA 0.508 nan 4.527 nan 0.000 0.328 103 F C 0.227 176.184 175.800 0.262 0.000 1.094 103 F CA -0.762 57.448 58.000 0.351 0.000 1.093 103 F CB 1.423 40.515 39.000 0.153 0.000 1.214 103 F HN 0.208 8.725 8.300 0.363 0.000 0.518 104 G N 0.867 109.963 108.800 0.494 0.000 2.507 104 G HA2 0.079 nan 3.960 nan 0.000 0.271 104 G HA3 0.079 nan 3.960 nan 0.000 0.271 104 G C -0.516 174.607 174.900 0.371 0.000 1.189 104 G CA -0.859 44.416 45.100 0.292 0.000 0.859 104 G HN -0.234 8.408 8.290 0.587 0.000 0.542 105 G N -2.574 106.348 108.800 0.203 0.000 2.549 105 G HA2 -0.194 nan 3.960 nan 0.000 0.222 105 G HA3 -0.194 nan 3.960 nan 0.000 0.222 105 G C -0.687 174.259 174.900 0.075 0.000 1.100 105 G CA 0.422 45.620 45.100 0.163 0.000 0.739 105 G HN 0.175 8.546 8.290 0.135 0.000 0.577 106 G N -2.004 106.776 108.800 -0.034 0.000 2.662 106 G HA2 -0.233 nan 3.960 nan 0.000 0.686 106 G HA3 -0.233 nan 3.960 nan 0.000 0.686 106 G C -1.355 173.465 174.900 -0.133 0.000 1.271 106 G CA -0.641 44.225 45.100 -0.390 0.000 0.816 106 G HN -0.668 7.603 8.290 0.079 0.066 0.608 107 T N 1.967 116.463 114.554 -0.096 0.000 2.965 107 T HA 0.223 nan 4.350 nan 0.000 0.306 107 T C -1.680 173.058 174.700 0.064 0.000 0.991 107 T CA -0.042 62.075 62.100 0.028 0.000 1.001 107 T CB 2.462 71.393 68.868 0.105 0.000 0.984 107 T HN 0.020 8.150 8.240 -0.184 0.000 0.446 108 K N 7.571 127.996 120.400 0.043 0.000 2.248 108 K HA 0.623 nan 4.320 nan 0.000 0.281 108 K C -1.994 174.675 176.600 0.114 0.000 1.054 108 K CA -1.222 55.114 56.287 0.081 0.000 0.903 108 K CB 1.879 34.406 32.500 0.045 0.000 1.077 108 K HN 0.647 8.907 8.250 0.016 0.000 0.474 109 L N 8.572 129.901 121.223 0.177 0.000 2.302 109 L HA 0.154 nan 4.340 nan 0.000 0.285 109 L C -1.777 175.174 176.870 0.135 0.000 1.090 109 L CA -0.644 54.284 54.840 0.148 0.000 0.866 109 L CB 0.148 42.332 42.059 0.210 0.000 1.244 109 L HN 0.392 8.764 8.230 0.236 0.000 0.435 110 E N 3.478 123.754 120.200 0.127 0.000 2.222 110 E HA 0.470 nan 4.350 nan 0.000 0.267 110 E C -1.037 175.641 176.600 0.130 0.000 0.963 110 E CA -3.095 53.394 56.400 0.147 0.000 0.837 110 E CB 2.490 32.327 29.700 0.228 0.000 1.183 110 E HN -0.064 8.366 8.360 0.116 0.000 0.403 111 I N 0.808 121.438 120.570 0.100 0.000 2.496 111 I HA -0.133 nan 4.170 nan 0.000 0.285 111 I C -0.782 175.373 176.117 0.064 0.000 1.080 111 I CA 0.197 61.528 61.300 0.053 0.000 1.404 111 I CB 0.546 38.544 38.000 -0.004 0.000 1.403 111 I HN -0.041 8.480 8.210 0.086 -0.260 0.539 112 K N 9.367 129.791 120.400 0.041 0.000 2.276 112 K HA -0.049 nan 4.320 nan 0.000 0.283 112 K C -1.592 174.916 176.600 -0.155 0.000 1.044 112 K CA -0.032 56.276 56.287 0.035 0.000 0.944 112 K CB 0.651 33.189 32.500 0.063 0.000 1.012 112 K HN 0.752 8.912 8.250 0.028 0.107 0.472 113 R N 3.522 123.781 120.500 -0.403 0.000 2.810 113 R HA 0.174 nan 4.340 nan 0.000 0.266 113 R C -1.746 174.350 176.300 -0.340 0.000 1.061 113 R CA -1.582 54.257 56.100 -0.436 0.000 0.943 113 R CB 1.643 31.592 30.300 -0.585 0.000 1.237 113 R HN -0.743 7.216 8.270 -0.518 0.000 0.459 114 A N -0.575 122.135 122.820 -0.183 0.000 2.407 114 A HA 0.038 nan 4.320 nan 0.000 0.248 114 A C -0.394 177.225 177.584 0.058 0.000 1.082 114 A CA -0.114 51.906 52.037 -0.028 0.000 0.785 114 A CB 0.002 18.996 19.000 -0.010 0.000 1.020 114 A HN 0.190 8.231 8.150 -0.181 0.000 0.489 115 D N -0.545 119.970 120.400 0.192 0.000 2.378 115 D HA 0.050 nan 4.640 nan 0.000 0.238 115 D C -1.322 175.126 176.300 0.247 0.000 1.180 115 D CA 0.721 54.911 54.000 0.315 0.000 0.895 115 D CB 0.845 41.781 40.800 0.226 0.000 1.192 115 D HN -0.137 8.326 8.370 0.154 0.000 0.438 116 A N 0.492 123.517 122.820 0.342 0.000 2.513 116 A HA 0.307 nan 4.320 nan 0.000 0.296 116 A C -2.097 175.695 177.584 0.347 0.000 1.052 116 A CA -0.513 51.687 52.037 0.273 0.000 0.714 116 A CB 3.190 22.316 19.000 0.210 0.000 1.279 116 A HN 0.466 8.903 8.150 0.478 0.000 0.397 117 A N 1.899 124.874 122.820 0.257 0.000 2.445 117 A HA 0.244 nan 4.320 nan 0.000 0.242 117 A C -1.667 176.026 177.584 0.182 0.000 1.075 117 A CA -2.521 49.660 52.037 0.240 0.000 0.777 117 A CB -0.337 18.758 19.000 0.157 0.000 1.013 117 A HN 0.113 8.381 8.150 0.196 0.000 0.493 118 P HA 0.061 nan 4.420 nan 0.000 0.278 118 P C -1.241 176.116 177.300 0.094 0.000 1.238 118 P CA -0.679 62.495 63.100 0.123 0.000 0.794 118 P CB 0.862 32.510 31.700 -0.087 0.000 0.955 119 T N 5.383 120.013 114.554 0.126 0.000 2.727 119 T HA 0.233 nan 4.350 nan 0.000 0.298 119 T C -0.721 174.042 174.700 0.106 0.000 0.942 119 T CA 0.397 62.556 62.100 0.098 0.000 0.997 119 T CB 0.200 69.130 68.868 0.103 0.000 0.917 119 T HN 0.142 8.484 8.240 0.170 0.000 0.487 120 V N 7.597 127.547 119.914 0.060 0.000 2.532 120 V HA 0.579 nan 4.120 nan 0.000 0.295 120 V C -1.001 175.108 176.094 0.025 0.000 1.041 120 V CA -1.147 61.179 62.300 0.044 0.000 0.926 120 V CB 1.596 33.404 31.823 -0.025 0.000 0.992 120 V HN 0.464 8.677 8.190 0.038 0.000 0.457 121 S N 4.655 120.370 115.700 0.025 0.000 2.546 121 S HA 0.312 nan 4.470 nan 0.000 0.272 121 S C -2.122 172.291 174.600 -0.311 0.000 1.140 121 S CA -0.511 57.593 58.200 -0.160 0.000 0.920 121 S CB 2.916 66.076 63.200 -0.067 0.000 1.083 121 S HN 0.438 8.799 8.310 0.085 0.000 0.476 122 I N 2.992 123.275 120.570 -0.478 0.000 2.562 122 I HA 0.761 nan 4.170 nan 0.000 0.301 122 I C -1.851 173.855 176.117 -0.685 0.000 1.003 122 I CA -1.783 59.343 61.300 -0.290 0.000 1.127 122 I CB 2.996 41.035 38.000 0.065 0.000 1.304 122 I HN 0.186 8.118 8.210 -0.464 0.000 0.446 123 F N 4.339 124.248 119.950 -0.068 0.000 2.562 123 F HA 0.474 nan 4.527 nan 0.000 0.319 123 F C -2.507 173.088 175.800 -0.341 0.000 1.154 123 F CA -2.982 54.875 58.000 -0.238 0.000 0.931 123 F CB 2.259 41.108 39.000 -0.253 0.000 1.198 123 F HN 0.626 9.039 8.300 0.189 0.000 0.444 124 P HA 0.264 nan 4.420 nan 0.000 0.272 124 P C -2.374 174.735 177.300 -0.318 0.000 1.240 124 P CA -1.231 61.459 63.100 -0.684 0.000 0.791 124 P CB -0.511 30.684 31.700 -0.842 0.000 0.978 125 P HA 0.117 nan 4.420 nan 0.000 0.271 125 P C -1.202 175.963 177.300 -0.224 0.000 1.218 125 P CA -0.163 62.722 63.100 -0.358 0.000 0.780 125 P CB 0.590 31.929 31.700 -0.602 0.000 0.901 126 S N 2.194 117.797 115.700 -0.163 0.000 2.603 126 S HA -0.028 nan 4.470 nan 0.000 0.268 126 S C 1.402 175.951 174.600 -0.084 0.000 1.317 126 S CA 0.007 58.144 58.200 -0.104 0.000 1.012 126 S CB 1.443 64.590 63.200 -0.088 0.000 0.926 126 S HN 0.278 8.487 8.310 -0.169 0.000 0.539 127 S N 2.380 118.050 115.700 -0.049 0.000 2.382 127 S HA -0.226 nan 4.470 nan 0.000 0.228 127 S C 1.983 176.564 174.600 -0.031 0.000 1.027 127 S CA 2.760 60.945 58.200 -0.026 0.000 0.991 127 S CB -0.303 62.891 63.200 -0.011 0.000 0.823 127 S HN 0.584 8.868 8.310 -0.043 0.000 0.469 128 E N 0.115 120.292 120.200 -0.038 0.000 2.021 128 E HA -0.383 nan 4.350 nan 0.000 0.200 128 E C 1.984 178.558 176.600 -0.045 0.000 1.015 128 E CA 3.313 59.690 56.400 -0.037 0.000 0.824 128 E CB -0.446 29.230 29.700 -0.041 0.000 0.762 128 E HN 0.142 8.468 8.360 -0.040 0.010 0.454 129 Q N -0.749 119.013 119.800 -0.064 0.000 2.112 129 Q HA -0.301 nan 4.340 nan 0.000 0.206 129 Q C 2.807 178.767 176.000 -0.066 0.000 0.987 129 Q CA 2.809 58.568 55.803 -0.073 0.000 0.858 129 Q CB -0.105 28.569 28.738 -0.106 0.000 0.905 129 Q HN -0.617 7.610 8.270 -0.072 0.000 0.420 130 L N -2.268 118.915 121.223 -0.067 0.000 2.131 130 L HA -0.314 nan 4.340 nan 0.000 0.210 130 L C 2.604 179.465 176.870 -0.015 0.000 1.092 130 L CA 2.744 57.560 54.840 -0.039 0.000 0.759 130 L CB -0.130 41.919 42.059 -0.016 0.000 0.903 130 L HN -0.498 7.678 8.230 -0.076 0.008 0.435 131 T N 1.145 115.689 114.554 -0.016 0.000 2.929 131 T HA -0.212 nan 4.350 nan 0.000 0.271 131 T C 1.099 175.792 174.700 -0.011 0.000 1.085 131 T CA 3.243 65.338 62.100 -0.009 0.000 1.125 131 T CB -0.593 68.269 68.868 -0.010 0.000 0.874 131 T HN -0.044 8.067 8.240 -0.024 0.115 0.494 132 S N -0.411 115.277 115.700 -0.019 0.000 2.597 132 S HA 0.080 nan 4.470 nan 0.000 0.224 132 S C 0.313 174.903 174.600 -0.018 0.000 0.955 132 S CA 0.045 58.234 58.200 -0.019 0.000 0.933 132 S CB 0.382 63.566 63.200 -0.025 0.000 0.788 132 S HN -0.466 7.660 8.310 -0.026 0.169 0.488 133 G N 1.409 110.201 108.800 -0.013 0.000 2.143 133 G HA2 -0.365 nan 3.960 nan 0.000 0.248 133 G HA3 -0.365 nan 3.960 nan 0.000 0.248 133 G C -1.197 173.694 174.900 -0.015 0.000 0.991 133 G CA 0.350 45.446 45.100 -0.007 0.000 0.689 133 G HN 0.196 8.285 8.290 -0.011 0.194 0.522 134 G N -1.342 107.435 108.800 -0.037 0.000 2.563 134 G HA2 0.800 nan 3.960 nan 0.000 0.302 134 G HA3 0.800 nan 3.960 nan 0.000 0.302 134 G C -2.687 172.149 174.900 -0.106 0.000 1.301 134 G CA -0.981 44.085 45.100 -0.057 0.000 0.965 134 G HN -0.763 7.469 8.290 -0.043 0.032 0.480 135 A N 2.425 125.160 122.820 -0.143 0.000 2.411 135 A HA 0.393 nan 4.320 nan 0.000 0.285 135 A C -1.926 175.489 177.584 -0.282 0.000 1.129 135 A CA -0.729 51.137 52.037 -0.285 0.000 0.736 135 A CB 2.064 20.825 19.000 -0.398 0.000 1.186 135 A HN 0.719 8.805 8.150 -0.106 0.000 0.445 136 S N 4.312 119.846 115.700 -0.276 0.000 2.474 136 S HA 0.628 nan 4.470 nan 0.000 0.321 136 S C -0.732 173.716 174.600 -0.255 0.000 1.080 136 S CA -0.935 57.121 58.200 -0.241 0.000 1.106 136 S CB 0.920 64.017 63.200 -0.173 0.000 0.984 136 S HN -0.220 8.118 8.310 -0.273 -0.193 0.464 137 V N 6.932 126.680 119.914 -0.277 0.000 2.465 137 V HA 0.245 nan 4.120 nan 0.000 0.279 137 V C -1.300 174.767 176.094 -0.045 0.000 1.045 137 V CA -0.700 61.520 62.300 -0.135 0.000 0.938 137 V CB 0.585 32.339 31.823 -0.116 0.000 0.986 137 V HN 1.018 8.903 8.190 -0.346 0.097 0.467 138 V N 5.814 125.800 119.914 0.121 0.000 2.628 138 V HA 0.704 nan 4.120 nan 0.000 0.306 138 V C -2.204 174.052 176.094 0.270 0.000 1.045 138 V CA -1.876 60.495 62.300 0.118 0.000 0.905 138 V CB 3.175 34.900 31.823 -0.163 0.000 0.997 138 V HN 0.214 8.487 8.190 0.140 0.000 0.436 139 c N 5.348 124.090 118.600 0.237 0.000 2.381 139 c HA 0.730 nan 4.570 nan 0.000 0.328 139 c C -1.674 172.521 174.090 0.176 0.000 1.190 139 c CA -1.742 54.674 56.329 0.146 0.000 1.369 139 c CB 1.125 43.663 42.510 0.047 0.000 2.029 139 c HN 0.571 8.951 8.230 0.251 0.000 0.448 140 F N 7.378 127.476 119.950 0.245 0.000 2.397 140 F HA 0.856 nan 4.527 nan 0.000 0.331 140 F C -1.298 174.568 175.800 0.110 0.000 1.090 140 F CA -2.594 55.517 58.000 0.187 0.000 1.065 140 F CB 2.448 41.606 39.000 0.264 0.000 1.184 140 F HN 0.918 9.346 8.300 0.213 0.000 0.499 141 L N 1.779 123.195 121.223 0.321 0.000 2.573 141 L HA 0.262 nan 4.340 nan 0.000 0.260 141 L C -2.225 174.861 176.870 0.360 0.000 0.997 141 L CA 0.007 54.980 54.840 0.221 0.000 0.890 141 L CB 1.015 43.106 42.059 0.053 0.000 1.179 141 L HN 0.677 9.112 8.230 0.341 0.000 0.439 142 N N 2.895 121.767 118.700 0.287 0.000 2.404 142 N HA 0.459 nan 4.740 nan 0.000 0.297 142 N C -0.646 174.997 175.510 0.222 0.000 1.163 142 N CA -1.268 51.915 53.050 0.221 0.000 0.864 142 N CB 2.299 40.837 38.487 0.086 0.000 1.247 142 N HN 0.457 8.979 8.380 0.236 0.000 0.510 143 N N -2.593 116.158 118.700 0.086 0.000 2.754 143 N HA -0.446 nan 4.740 nan 0.000 0.248 143 N C -1.137 174.464 175.510 0.151 0.000 1.093 143 N CA 1.681 54.761 53.050 0.050 0.000 0.699 143 N CB -1.386 37.138 38.487 0.061 0.000 1.016 143 N HN -0.039 8.341 8.380 0.001 0.000 0.552 144 F N -6.010 114.014 119.950 0.123 0.000 2.461 144 F HA 0.681 nan 4.527 nan 0.000 0.337 144 F C -2.050 173.967 175.800 0.362 0.000 1.079 144 F CA -2.031 56.044 58.000 0.124 0.000 1.032 144 F CB 2.204 41.092 39.000 -0.186 0.000 1.327 144 F HN -0.328 7.807 8.300 -0.275 0.000 0.491 145 Y N -2.406 118.223 120.300 0.549 0.000 2.380 145 Y HA 0.222 nan 4.550 nan 0.000 0.320 145 Y C -2.979 173.236 175.900 0.525 0.000 1.272 145 Y CA -1.006 57.387 58.100 0.488 0.000 1.165 145 Y CB 3.031 41.652 38.460 0.270 0.000 1.319 145 Y HN 0.041 8.826 8.280 0.841 0.000 0.443 146 P HA 0.069 nan 4.420 nan 0.000 0.274 146 P C -1.156 176.180 177.300 0.059 0.000 1.260 146 P CA -0.306 62.467 63.100 -0.546 0.000 0.793 146 P CB 1.323 32.782 31.700 -0.402 0.000 1.048 147 K N -3.539 116.666 120.400 -0.326 0.000 2.280 147 K HA -0.209 nan 4.320 nan 0.000 0.202 147 K C -0.078 176.589 176.600 0.111 0.000 1.047 147 K CA 1.614 57.683 56.287 -0.363 0.000 0.942 147 K CB -0.187 31.649 32.500 -1.107 0.000 0.739 147 K HN 0.187 8.099 8.250 -0.563 0.000 0.457 148 D N 0.596 121.021 120.400 0.042 0.000 2.412 148 D HA -0.163 nan 4.640 nan 0.000 0.257 148 D C -1.505 174.910 176.300 0.191 0.000 1.217 148 D CA 1.523 55.563 54.000 0.067 0.000 0.897 148 D CB -0.444 40.350 40.800 -0.011 0.000 1.132 148 D HN -0.206 8.092 8.370 -0.054 0.040 0.493 149 I N 2.303 122.943 120.570 0.117 0.000 2.787 149 I HA 0.245 nan 4.170 nan 0.000 0.294 149 I C -2.559 173.581 176.117 0.039 0.000 1.365 149 I CA -1.245 60.070 61.300 0.024 0.000 1.029 149 I CB 3.776 41.559 38.000 -0.362 0.000 1.313 149 I HN -0.174 8.103 8.210 0.113 0.000 0.431 150 N N 7.350 126.052 118.700 0.003 0.000 2.354 150 N HA 0.350 nan 4.740 nan 0.000 0.287 150 N C -2.269 173.220 175.510 -0.035 0.000 1.016 150 N CA -0.864 52.198 53.050 0.019 0.000 0.871 150 N CB 3.469 41.971 38.487 0.026 0.000 1.299 150 N HN 0.135 8.507 8.380 -0.014 0.000 0.482 151 V N 3.624 123.522 119.914 -0.028 0.000 2.483 151 V HA 0.556 nan 4.120 nan 0.000 0.295 151 V C -1.312 174.734 176.094 -0.079 0.000 1.035 151 V CA -1.105 61.131 62.300 -0.106 0.000 0.896 151 V CB 1.913 33.656 31.823 -0.134 0.000 0.986 151 V HN 0.359 8.567 8.190 0.031 0.000 0.447 152 K N 5.625 125.927 120.400 -0.164 0.000 2.426 152 K HA 0.598 nan 4.320 nan 0.000 0.251 152 K C -2.099 174.365 176.600 -0.225 0.000 0.941 152 K CA -1.511 54.724 56.287 -0.088 0.000 0.808 152 K CB 4.558 37.028 32.500 -0.050 0.000 1.265 152 K HN 0.488 8.594 8.250 -0.240 0.000 0.432 153 W N 1.797 123.094 121.300 -0.004 0.000 2.666 153 W HA 0.468 nan 4.660 nan 0.000 0.334 153 W C -1.361 175.144 176.519 -0.024 0.000 1.051 153 W CA -1.289 56.055 57.345 -0.001 0.000 1.224 153 W CB 3.298 32.770 29.460 0.020 0.000 1.405 153 W HN 0.566 8.877 8.180 0.218 0.000 0.513 154 K N 0.658 121.187 120.400 0.216 0.000 2.468 154 K HA 0.802 nan 4.320 nan 0.000 0.252 154 K C -1.608 174.990 176.600 -0.003 0.000 0.932 154 K CA -0.727 55.597 56.287 0.061 0.000 0.794 154 K CB 4.035 36.522 32.500 -0.021 0.000 1.241 154 K HN 0.868 9.275 8.250 0.262 0.000 0.428 155 I N 3.459 123.949 120.570 -0.134 0.000 2.411 155 I HA 0.130 nan 4.170 nan 0.000 0.284 155 I C -1.044 174.836 176.117 -0.394 0.000 1.012 155 I CA -0.609 60.469 61.300 -0.369 0.000 1.119 155 I CB 1.299 39.042 38.000 -0.428 0.000 1.261 155 I HN 0.697 8.836 8.210 -0.120 0.000 0.448 156 D N 6.700 126.879 120.400 -0.369 0.000 2.723 156 D HA -0.348 nan 4.640 nan 0.000 0.236 156 D C 0.635 176.837 176.300 -0.162 0.000 1.138 156 D CA 1.629 55.488 54.000 -0.236 0.000 0.676 156 D CB -1.635 39.056 40.800 -0.183 0.000 1.069 156 D HN 1.090 9.077 8.370 -0.436 0.121 0.430 157 G N -4.459 104.254 108.800 -0.145 0.000 2.454 157 G HA2 -0.419 nan 3.960 nan 0.000 0.225 157 G HA3 -0.419 nan 3.960 nan 0.000 0.225 157 G C -0.178 174.672 174.900 -0.083 0.000 1.138 157 G CA -0.005 45.036 45.100 -0.098 0.000 0.667 157 G HN 0.356 8.533 8.290 -0.166 0.013 0.512 158 S N 3.519 119.161 115.700 -0.097 0.000 2.572 158 S HA -0.005 nan 4.470 nan 0.000 0.279 158 S C -0.346 174.224 174.600 -0.051 0.000 1.341 158 S CA 0.907 59.064 58.200 -0.072 0.000 1.043 158 S CB 0.852 64.002 63.200 -0.082 0.000 0.887 158 S HN -0.290 7.874 8.310 -0.127 0.070 0.516 159 E N 1.928 122.116 120.200 -0.020 0.000 2.390 159 E HA 0.288 nan 4.350 nan 0.000 0.261 159 E C -0.877 175.739 176.600 0.028 0.000 1.076 159 E CA 0.364 56.774 56.400 0.017 0.000 0.905 159 E CB 0.851 30.563 29.700 0.019 0.000 0.984 159 E HN 0.276 8.624 8.360 -0.020 0.000 0.427 160 R N 2.863 123.411 120.500 0.080 0.000 2.561 160 R HA 0.293 nan 4.340 nan 0.000 0.297 160 R C -1.116 175.241 176.300 0.095 0.000 0.969 160 R CA -0.761 55.381 56.100 0.070 0.000 0.879 160 R CB 1.768 32.109 30.300 0.069 0.000 1.178 160 R HN 0.377 8.724 8.270 0.130 0.000 0.445 161 Q N 4.564 124.400 119.800 0.060 0.000 2.389 161 Q HA -0.028 nan 4.340 nan 0.000 0.198 161 Q C -0.600 175.426 176.000 0.044 0.000 0.967 161 Q CA 0.944 56.786 55.803 0.065 0.000 0.863 161 Q CB 0.710 29.479 28.738 0.052 0.000 0.987 161 Q HN 0.450 8.744 8.270 0.040 0.000 0.557 162 N N -2.330 116.385 118.700 0.025 0.000 2.441 162 N HA -0.198 nan 4.740 nan 0.000 0.251 162 N C 0.750 176.249 175.510 -0.017 0.000 1.242 162 N CA 0.783 53.839 53.050 0.011 0.000 0.898 162 N CB 0.169 38.663 38.487 0.011 0.000 1.100 162 N HN -0.181 8.214 8.380 0.025 0.000 0.443 163 G N -1.947 106.837 108.800 -0.026 0.000 2.157 163 G HA2 -0.364 nan 3.960 nan 0.000 0.239 163 G HA3 -0.364 nan 3.960 nan 0.000 0.239 163 G C -1.293 173.545 174.900 -0.103 0.000 0.982 163 G CA 0.401 45.464 45.100 -0.063 0.000 0.650 163 G HN 0.358 8.642 8.290 -0.009 0.000 0.527 164 V N -0.168 119.706 119.914 -0.067 0.000 2.532 164 V HA 0.651 nan 4.120 nan 0.000 0.295 164 V C -0.897 175.193 176.094 -0.006 0.000 1.041 164 V CA -1.070 61.191 62.300 -0.065 0.000 0.926 164 V CB 1.541 33.379 31.823 0.025 0.000 0.992 164 V HN -0.583 7.547 8.190 -0.025 0.044 0.457 165 L N 6.178 127.396 121.223 -0.008 0.000 2.439 165 L HA 0.440 nan 4.340 nan 0.000 0.270 165 L C -2.017 174.842 176.870 -0.019 0.000 0.972 165 L CA -0.558 54.284 54.840 0.004 0.000 0.836 165 L CB 3.957 46.011 42.059 -0.007 0.000 1.255 165 L HN 0.312 8.528 8.230 -0.024 0.000 0.404 166 N N 5.643 124.302 118.700 -0.068 0.000 2.404 166 N HA 0.680 nan 4.740 nan 0.000 0.297 166 N C -1.801 173.485 175.510 -0.372 0.000 1.163 166 N CA -0.614 52.255 53.050 -0.302 0.000 0.864 166 N CB 2.646 40.808 38.487 -0.543 0.000 1.247 166 N HN 0.006 8.382 8.380 -0.007 0.000 0.510 167 S N 0.473 115.863 115.700 -0.517 0.000 2.543 167 S HA 0.324 nan 4.470 nan 0.000 0.271 167 S C -2.216 172.248 174.600 -0.227 0.000 1.148 167 S CA -0.127 57.965 58.200 -0.180 0.000 0.914 167 S CB 1.483 64.686 63.200 0.006 0.000 1.096 167 S HN 0.340 8.300 8.310 -0.582 0.000 0.471 168 W N 2.617 123.985 121.300 0.113 0.000 2.706 168 W HA 0.499 nan 4.660 nan 0.000 0.346 168 W C -0.146 176.432 176.519 0.098 0.000 1.071 168 W CA -1.610 55.811 57.345 0.126 0.000 1.206 168 W CB 3.050 32.586 29.460 0.125 0.000 1.413 168 W HN 0.118 8.785 8.180 0.812 0.000 0.542 169 T N -1.145 113.610 114.554 0.335 0.000 2.849 169 T HA 0.193 nan 4.350 nan 0.000 0.276 169 T C -0.562 174.287 174.700 0.247 0.000 0.971 169 T CA -1.280 60.944 62.100 0.205 0.000 0.949 169 T CB 0.417 69.348 68.868 0.105 0.000 1.093 169 T HN 0.350 8.795 8.240 0.343 0.000 0.545 170 D N -0.993 119.503 120.400 0.160 0.000 2.332 170 D HA 0.197 nan 4.640 nan 0.000 0.252 170 D C -0.642 175.691 176.300 0.055 0.000 1.050 170 D CA -0.605 53.495 54.000 0.167 0.000 0.970 170 D CB 1.001 41.861 40.800 0.099 0.000 1.141 170 D HN -0.107 8.326 8.370 0.105 0.000 0.485 171 Q N 0.074 119.852 119.800 -0.037 0.000 2.398 171 Q HA -0.306 nan 4.340 nan 0.000 0.329 171 Q C -0.157 175.711 176.000 -0.220 0.000 1.079 171 Q CA 0.922 56.474 55.803 -0.417 0.000 1.041 171 Q CB 0.573 29.112 28.738 -0.332 0.000 1.084 171 Q HN 0.374 8.731 8.270 0.144 0.000 0.386 172 D N 6.053 126.303 120.400 -0.250 0.000 2.493 172 D HA -0.113 nan 4.640 nan 0.000 0.240 172 D C 1.040 177.270 176.300 -0.117 0.000 1.142 172 D CA 1.064 54.975 54.000 -0.147 0.000 0.872 172 D CB 1.344 42.058 40.800 -0.144 0.000 1.173 172 D HN 0.526 8.563 8.370 -0.363 0.115 0.467 173 S N 7.448 123.104 115.700 -0.074 0.000 2.469 173 S HA -0.203 nan 4.470 nan 0.000 0.238 173 S C 0.316 174.882 174.600 -0.057 0.000 0.998 173 S CA 2.746 60.913 58.200 -0.055 0.000 0.957 173 S CB -0.073 63.106 63.200 -0.035 0.000 0.764 173 S HN 0.437 8.709 8.310 -0.063 0.000 0.514 174 K N 0.422 120.782 120.400 -0.065 0.000 2.387 174 K HA 0.066 nan 4.320 nan 0.000 0.197 174 K C -0.267 176.290 176.600 -0.071 0.000 1.127 174 K CA 1.020 57.272 56.287 -0.059 0.000 0.950 174 K CB 1.461 33.933 32.500 -0.047 0.000 1.017 174 K HN -0.298 8.128 8.250 -0.073 -0.220 0.519 175 D N -2.995 117.350 120.400 -0.091 0.000 2.513 175 D HA 0.187 nan 4.640 nan 0.000 0.222 175 D C -0.301 175.909 176.300 -0.151 0.000 1.210 175 D CA -0.631 53.308 54.000 -0.102 0.000 0.825 175 D CB 0.658 41.411 40.800 -0.079 0.000 1.037 175 D HN -0.608 7.924 8.370 -0.099 -0.221 0.506 176 S N -2.642 112.952 115.700 -0.177 0.000 3.521 176 S HA -0.508 nan 4.470 nan 0.000 0.328 176 S C -0.489 173.914 174.600 -0.329 0.000 1.165 176 S CA 1.875 59.929 58.200 -0.244 0.000 0.941 176 S CB -1.568 61.487 63.200 -0.242 0.000 0.951 176 S HN -0.157 8.064 8.310 -0.148 0.000 0.539 177 T N -6.516 107.850 114.554 -0.313 0.000 2.923 177 T HA 0.555 nan 4.350 nan 0.000 0.281 177 T C -1.401 172.954 174.700 -0.576 0.000 0.995 177 T CA -1.761 60.151 62.100 -0.314 0.000 0.985 177 T CB 2.751 71.540 68.868 -0.133 0.000 1.114 177 T HN -0.901 7.343 8.240 -0.250 -0.155 0.548 178 Y N -2.455 117.654 120.300 -0.319 0.000 2.602 178 Y HA 0.729 nan 4.550 nan 0.000 0.342 178 Y C -1.230 174.276 175.900 -0.657 0.000 1.029 178 Y CA -2.215 55.615 58.100 -0.451 0.000 1.080 178 Y CB 3.658 41.797 38.460 -0.535 0.000 1.284 178 Y HN -0.020 8.087 8.280 -0.287 0.000 0.485 179 S N -1.725 113.910 115.700 -0.108 0.000 2.627 179 S HA 0.827 nan 4.470 nan 0.000 0.283 179 S C -2.191 172.570 174.600 0.268 0.000 1.127 179 S CA -0.907 57.337 58.200 0.073 0.000 0.863 179 S CB 3.879 67.098 63.200 0.033 0.000 1.121 179 S HN 0.493 8.843 8.310 0.067 0.000 0.479 180 M N 0.712 120.500 119.600 0.313 0.000 2.520 180 M HA 0.596 nan 4.480 nan 0.000 0.283 180 M C -2.820 173.527 176.300 0.079 0.000 1.237 180 M CA -0.302 55.047 55.300 0.082 0.000 0.885 180 M CB 4.504 37.124 32.600 0.033 0.000 1.727 180 M HN 0.888 9.282 8.290 0.346 0.103 0.468 181 S N 0.675 116.356 115.700 -0.032 0.000 2.557 181 S HA 0.689 nan 4.470 nan 0.000 0.291 181 S C -2.376 172.234 174.600 0.016 0.000 1.116 181 S CA -0.739 57.550 58.200 0.148 0.000 0.992 181 S CB 2.920 66.250 63.200 0.215 0.000 1.028 181 S HN 0.600 8.765 8.310 -0.242 0.000 0.484 182 S N 4.393 120.176 115.700 0.137 0.000 2.519 182 S HA 0.577 nan 4.470 nan 0.000 0.309 182 S C -1.991 172.794 174.600 0.308 0.000 1.100 182 S CA -1.374 56.952 58.200 0.210 0.000 1.059 182 S CB 1.959 65.350 63.200 0.318 0.000 1.008 182 S HN 0.839 9.276 8.310 0.212 0.000 0.478 183 T N 8.529 123.157 114.554 0.123 0.000 2.841 183 T HA 0.605 nan 4.350 nan 0.000 0.285 183 T C -2.274 172.269 174.700 -0.261 0.000 0.991 183 T CA -0.311 61.766 62.100 -0.039 0.000 0.966 183 T CB 2.368 71.210 68.868 -0.043 0.000 0.962 183 T HN 0.519 8.803 8.240 0.074 0.000 0.438 184 L N 7.426 128.306 121.223 -0.571 0.000 2.287 184 L HA 0.651 nan 4.340 nan 0.000 0.287 184 L C -2.252 174.382 176.870 -0.393 0.000 1.022 184 L CA -1.499 52.933 54.840 -0.680 0.000 0.814 184 L CB 2.984 44.262 42.059 -1.301 0.000 1.217 184 L HN 0.872 8.754 8.230 -0.579 0.000 0.420 185 T N 9.491 123.895 114.554 -0.249 0.000 2.807 185 T HA 0.730 nan 4.350 nan 0.000 0.279 185 T C -1.167 173.461 174.700 -0.119 0.000 0.993 185 T CA -0.187 61.810 62.100 -0.172 0.000 0.970 185 T CB 0.668 69.464 68.868 -0.120 0.000 0.950 185 T HN -0.020 8.086 8.240 -0.224 0.000 0.441 186 L N 3.685 124.853 121.223 -0.091 0.000 2.322 186 L HA 0.674 nan 4.340 nan 0.000 0.252 186 L C -0.322 176.544 176.870 -0.005 0.000 1.055 186 L CA -1.894 52.935 54.840 -0.018 0.000 0.849 186 L CB 4.457 46.549 42.059 0.054 0.000 1.446 186 L HN 0.823 8.863 8.230 -0.122 0.116 0.416 187 T N -4.678 109.895 114.554 0.031 0.000 2.904 187 T HA 0.204 nan 4.350 nan 0.000 0.290 187 T C 1.108 175.847 174.700 0.065 0.000 1.018 187 T CA -1.119 61.000 62.100 0.030 0.000 1.075 187 T CB 1.028 69.916 68.868 0.033 0.000 0.986 187 T HN 0.442 8.710 8.240 0.047 0.000 0.523 188 K N 2.680 123.111 120.400 0.052 0.000 2.113 188 K HA -0.507 nan 4.320 nan 0.000 0.208 188 K C 1.203 177.877 176.600 0.124 0.000 1.047 188 K CA 4.139 60.483 56.287 0.096 0.000 0.928 188 K CB -0.127 32.408 32.500 0.058 0.000 0.716 188 K HN -0.053 8.125 8.250 0.025 0.087 0.446 189 D N -1.993 118.451 120.400 0.074 0.000 2.097 189 D HA -0.272 nan 4.640 nan 0.000 0.195 189 D C 2.175 178.506 176.300 0.052 0.000 0.989 189 D CA 3.366 57.396 54.000 0.049 0.000 0.827 189 D CB -0.237 40.579 40.800 0.026 0.000 0.966 189 D HN -0.080 8.304 8.370 0.056 0.020 0.456 190 E N -0.131 120.121 120.200 0.087 0.000 2.051 190 E HA -0.366 nan 4.350 nan 0.000 0.192 190 E C 2.017 178.740 176.600 0.205 0.000 0.991 190 E CA 2.942 59.416 56.400 0.123 0.000 0.799 190 E CB 0.056 29.854 29.700 0.164 0.000 0.748 190 E HN -0.543 7.795 8.360 0.087 0.074 0.449 191 Y N -0.401 119.968 120.300 0.116 0.000 2.207 191 Y HA -0.426 nan 4.550 nan 0.000 0.287 191 Y C 1.890 177.896 175.900 0.177 0.000 1.156 191 Y CA 3.130 61.327 58.100 0.161 0.000 1.182 191 Y CB 0.216 38.683 38.460 0.012 0.000 0.979 191 Y HN -0.181 8.276 8.280 0.294 0.000 0.521 192 E N -4.699 115.499 120.200 -0.003 0.000 2.489 192 E HA -0.150 nan 4.350 nan 0.000 0.193 192 E C 0.172 176.698 176.600 -0.122 0.000 1.057 192 E CA 0.728 57.073 56.400 -0.092 0.000 0.866 192 E CB -0.135 29.565 29.700 -0.001 0.000 0.916 192 E HN -0.389 7.925 8.360 0.109 0.111 0.500 193 R N -2.698 117.701 120.500 -0.169 0.000 2.140 193 R HA -0.088 nan 4.340 nan 0.000 0.213 193 R C 0.384 176.370 176.300 -0.523 0.000 1.059 193 R CA 1.172 57.065 56.100 -0.345 0.000 1.000 193 R CB 1.094 31.124 30.300 -0.449 0.000 0.910 193 R HN -0.575 7.423 8.270 -0.102 0.211 0.455 194 H N -4.872 114.167 119.070 -0.051 0.000 2.710 194 H HA 0.330 nan 4.556 nan 0.000 0.361 194 H C -1.596 173.618 175.328 -0.190 0.000 1.175 194 H CA -1.305 54.649 56.048 -0.157 0.000 1.206 194 H CB 2.757 32.357 29.762 -0.270 0.000 1.750 194 H HN -0.677 7.517 8.280 -0.143 0.000 0.553 195 N N -0.692 117.918 118.700 -0.150 0.000 2.474 195 N HA 0.078 nan 4.740 nan 0.000 0.224 195 N C -0.692 174.689 175.510 -0.215 0.000 1.092 195 N CA 0.353 53.336 53.050 -0.111 0.000 0.844 195 N CB 2.358 40.804 38.487 -0.068 0.000 1.381 195 N HN 0.067 8.759 8.380 -0.161 -0.408 0.458 196 S N 0.968 116.415 115.700 -0.421 0.000 2.429 196 S HA 0.387 nan 4.470 nan 0.000 0.302 196 S C -1.596 172.578 174.600 -0.709 0.000 1.115 196 S CA -0.187 57.763 58.200 -0.416 0.000 1.095 196 S CB 0.624 63.674 63.200 -0.250 0.000 0.987 196 S HN -0.151 8.275 8.310 -0.403 -0.359 0.474 197 Y N 6.708 126.765 120.300 -0.404 0.000 2.338 197 Y HA 0.373 nan 4.550 nan 0.000 0.333 197 Y C -1.682 174.084 175.900 -0.224 0.000 0.968 197 Y CA -1.282 56.642 58.100 -0.293 0.000 1.123 197 Y CB 3.073 41.281 38.460 -0.421 0.000 1.165 197 Y HN 0.360 8.362 8.280 -0.465 0.000 0.452 198 T N 5.101 119.689 114.554 0.056 0.000 2.841 198 T HA 0.582 nan 4.350 nan 0.000 0.283 198 T C -2.423 172.162 174.700 -0.190 0.000 1.000 198 T CA -0.655 61.417 62.100 -0.046 0.000 0.977 198 T CB 2.527 71.344 68.868 -0.085 0.000 0.979 198 T HN 1.037 9.232 8.240 0.108 0.109 0.446 199 c N 7.124 125.488 118.600 -0.394 0.000 2.293 199 c HA 0.624 nan 4.570 nan 0.000 0.323 199 c C -2.084 171.743 174.090 -0.438 0.000 1.240 199 c CA -2.356 53.499 56.329 -0.791 0.000 1.497 199 c CB 0.740 42.758 42.510 -0.820 0.000 2.171 199 c HN 1.078 9.161 8.230 -0.245 0.000 0.465 200 E N 8.890 128.851 120.200 -0.399 0.000 2.155 200 E HA 0.598 nan 4.350 nan 0.000 0.264 200 E C -2.288 174.186 176.600 -0.211 0.000 0.886 200 E CA -1.654 54.605 56.400 -0.234 0.000 0.752 200 E CB 3.464 33.064 29.700 -0.166 0.000 1.133 200 E HN 0.894 8.952 8.360 -0.505 0.000 0.414 201 A N 6.906 129.623 122.820 -0.171 0.000 2.292 201 A HA 0.759 nan 4.320 nan 0.000 0.319 201 A C -1.820 175.708 177.584 -0.093 0.000 1.206 201 A CA -1.509 50.436 52.037 -0.152 0.000 0.835 201 A CB 1.968 20.860 19.000 -0.180 0.000 1.164 201 A HN 0.913 8.969 8.150 -0.156 0.000 0.505 202 T N 7.765 122.278 114.554 -0.070 0.000 2.770 202 T HA 0.444 nan 4.350 nan 0.000 0.283 202 T C -2.000 172.725 174.700 0.042 0.000 0.988 202 T CA 0.233 62.322 62.100 -0.018 0.000 0.957 202 T CB 0.891 69.748 68.868 -0.019 0.000 0.930 202 T HN 0.522 8.603 8.240 -0.084 0.108 0.443 203 H N 6.276 125.297 119.070 -0.080 0.000 2.974 203 H HA 0.282 nan 4.556 nan 0.000 0.366 203 H C -0.241 175.072 175.328 -0.025 0.000 1.155 203 H CA -1.151 54.855 56.048 -0.070 0.000 1.186 203 H CB 3.342 33.047 29.762 -0.096 0.000 1.799 203 H HN 0.291 8.617 8.280 0.077 0.000 0.541 204 K N 5.109 125.244 120.400 -0.442 0.000 2.360 204 K HA -0.234 nan 4.320 nan 0.000 0.201 204 K C 0.455 176.942 176.600 -0.190 0.000 1.046 204 K CA 2.592 58.709 56.287 -0.284 0.000 0.940 204 K CB -0.555 31.773 32.500 -0.287 0.000 0.748 204 K HN 0.727 8.570 8.250 -0.678 0.000 0.465 205 T N -6.117 108.325 114.554 -0.187 0.000 3.227 205 T HA -0.074 nan 4.350 nan 0.000 0.257 205 T C -0.063 174.656 174.700 0.033 0.000 1.162 205 T CA 0.158 62.262 62.100 0.007 0.000 1.051 205 T CB -0.955 68.015 68.868 0.169 0.000 0.953 205 T HN 0.069 8.031 8.240 -0.375 0.052 0.535 206 S N 0.285 115.990 115.700 0.009 0.000 2.580 206 S HA 0.153 nan 4.470 nan 0.000 0.281 206 S C -0.620 173.979 174.600 -0.001 0.000 1.129 206 S CA -0.467 57.741 58.200 0.013 0.000 0.862 206 S CB 1.329 64.546 63.200 0.029 0.000 1.090 206 S HN -0.588 7.610 8.310 -0.021 0.100 0.451 207 T N 0.258 114.811 114.554 -0.003 0.000 3.035 207 T HA 0.110 nan 4.350 nan 0.000 0.259 207 T C 0.813 175.508 174.700 -0.008 0.000 1.078 207 T CA -0.067 62.028 62.100 -0.008 0.000 1.132 207 T CB -0.023 68.840 68.868 -0.008 0.000 0.900 207 T HN 0.249 8.489 8.240 0.000 0.000 0.480 208 S N 4.319 120.017 115.700 -0.004 0.000 2.499 208 S HA 0.314 nan 4.470 nan 0.000 0.275 208 S C -2.176 172.418 174.600 -0.011 0.000 1.257 208 S CA -1.981 56.214 58.200 -0.008 0.000 1.050 208 S CB 0.015 63.212 63.200 -0.006 0.000 0.937 208 S HN -0.667 7.642 8.310 -0.001 0.000 0.490 209 P HA -0.017 nan 4.420 nan 0.000 0.268 209 P C -1.216 176.062 177.300 -0.036 0.000 1.204 209 P CA -0.057 63.024 63.100 -0.031 0.000 0.768 209 P CB 0.568 32.243 31.700 -0.043 0.000 0.842 210 I N 5.535 126.079 120.570 -0.043 0.000 2.416 210 I HA -0.056 nan 4.170 nan 0.000 0.288 210 I C -0.933 175.139 176.117 -0.075 0.000 1.051 210 I CA 0.271 61.542 61.300 -0.047 0.000 1.375 210 I CB 0.455 38.428 38.000 -0.046 0.000 1.407 210 I HN 0.336 8.520 8.210 -0.043 0.000 0.516 211 V N 7.787 127.661 119.914 -0.067 0.000 2.604 211 V HA 0.433 nan 4.120 nan 0.000 0.305 211 V C -0.987 175.062 176.094 -0.076 0.000 1.043 211 V CA -1.639 60.610 62.300 -0.085 0.000 0.888 211 V CB 2.080 33.861 31.823 -0.070 0.000 0.995 211 V HN 0.129 8.290 8.190 -0.049 0.000 0.429 212 K N 5.875 126.216 120.400 -0.098 0.000 2.378 212 K HA 0.476 nan 4.320 nan 0.000 0.252 212 K C -2.367 174.204 176.600 -0.048 0.000 0.931 212 K CA -1.640 54.605 56.287 -0.069 0.000 0.794 212 K CB 3.630 36.078 32.500 -0.088 0.000 1.181 212 K HN 0.657 8.824 8.250 -0.139 0.000 0.425 213 S N 1.038 116.745 115.700 0.011 0.000 2.596 213 S HA 0.780 nan 4.470 nan 0.000 0.270 213 S C -1.624 173.066 174.600 0.150 0.000 1.155 213 S CA -0.696 57.518 58.200 0.022 0.000 0.827 213 S CB 2.315 65.495 63.200 -0.033 0.000 1.130 213 S HN -0.025 8.298 8.310 0.023 0.000 0.467 214 F N -2.197 117.806 119.950 0.089 0.000 2.678 214 F HA 0.327 nan 4.527 nan 0.000 0.308 214 F C -3.013 172.874 175.800 0.146 0.000 1.118 214 F CA -1.204 56.853 58.000 0.094 0.000 0.959 214 F CB 1.600 40.654 39.000 0.090 0.000 1.305 214 F HN 0.223 8.379 8.300 -0.240 0.000 0.443 215 N N 1.569 120.442 118.700 0.290 0.000 2.392 215 N HA 0.315 nan 4.740 nan 0.000 0.283 215 N C -0.272 175.463 175.510 0.375 0.000 1.003 215 N CA -0.379 52.776 53.050 0.176 0.000 0.892 215 N CB 1.483 40.025 38.487 0.091 0.000 1.193 215 N HN 0.237 8.839 8.380 0.369 0.000 0.487 216 R N 5.167 125.878 120.500 0.352 0.000 2.119 216 R HA -0.401 nan 4.340 nan 0.000 0.246 216 R C 0.249 176.667 176.300 0.197 0.000 1.146 216 R CA 2.576 58.877 56.100 0.336 0.000 0.962 216 R CB 0.458 30.802 30.300 0.075 0.000 0.863 216 R HN 0.944 9.270 8.270 0.249 0.093 0.442 217 N N 0.000 118.774 118.700 0.124 0.000 1.763 217 N HA 0.000 nan 4.740 nan 0.000 0.220 217 N CA 0.000 53.097 53.050 0.079 0.000 0.885 217 N CB 0.000 38.535 38.487 0.080 0.000 1.341 217 N HN 0.000 8.862 8.380 0.110 -0.416 0.667