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 3bx8_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFHGKWYVV GLAGNRILRD DQHPMNMYAT DATA SEQUENCE IYELKEDKSY NVTSVISSHK KcEYTIATFV PGSQPGEFTL GXIKSYXXXX DATA SEQUENCE SYLVRVVSTD YNQYAVVFFK LAEXXAEFFA ITIYGRTKEL ASELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.019 0.000 1.055 5 S CA 0.000 58.211 58.200 0.018 0.000 1.107 5 S CB 0.000 63.209 63.200 0.014 0.000 0.593 6 D N 1.078 121.493 120.400 0.025 0.000 2.398 6 D HA 0.286 4.942 4.640 0.026 0.000 0.210 6 D C 0.318 176.635 176.300 0.028 0.000 1.094 6 D CA -0.323 53.694 54.000 0.027 0.000 0.839 6 D CB 0.369 41.191 40.800 0.035 0.000 0.963 6 D HN 0.417 nan 8.370 nan 0.000 0.506 7 L N 1.874 123.116 121.223 0.030 0.000 2.667 7 L HA -0.057 4.299 4.340 0.026 0.000 0.278 7 L C -0.251 176.635 176.870 0.027 0.000 1.217 7 L CA 0.315 55.173 54.840 0.030 0.000 0.935 7 L CB 0.155 42.240 42.059 0.044 0.000 1.193 7 L HN -0.107 nan 8.230 nan 0.000 0.493 8 I N 8.554 129.126 120.570 0.004 0.000 2.618 8 I HA 0.146 4.332 4.170 0.026 0.000 0.284 8 I C -1.728 174.475 176.117 0.143 0.000 1.146 8 I CA -1.254 60.073 61.300 0.045 0.000 1.425 8 I CB -0.155 37.852 38.000 0.012 0.000 1.383 8 I HN 0.581 nan 8.210 nan 0.000 0.562 9 P HA 0.213 nan 4.420 nan 0.000 0.278 9 P C -0.840 176.358 177.300 -0.170 0.000 1.238 9 P CA -0.557 62.541 63.100 -0.004 0.000 0.794 9 P CB 0.924 32.596 31.700 -0.046 0.000 0.955 10 A N 5.500 128.167 122.820 -0.254 0.000 2.546 10 A HA 0.271 4.606 4.320 0.026 0.000 0.243 10 A C -1.559 175.702 177.584 -0.537 0.000 1.063 10 A CA -0.743 50.894 52.037 -0.666 0.000 0.757 10 A CB -1.279 17.546 19.000 -0.291 0.000 0.991 10 A HN 0.474 nan 8.150 nan 0.000 0.503 11 P HA 0.255 nan 4.420 nan 0.000 0.274 11 P C -2.719 174.389 177.300 -0.320 0.000 1.237 11 P CA -1.251 61.593 63.100 -0.428 0.000 0.793 11 P CB 0.006 31.428 31.700 -0.463 0.000 0.977 12 P HA 0.077 nan 4.420 nan 0.000 0.271 12 P C 1.002 178.160 177.300 -0.238 0.000 1.216 12 P CA -0.330 62.651 63.100 -0.198 0.000 0.771 12 P CB 0.650 32.259 31.700 -0.151 0.000 0.864 13 L N 3.111 124.204 121.223 -0.216 0.000 2.263 13 L HA -0.203 4.152 4.340 0.026 0.000 0.216 13 L C 2.537 179.280 176.870 -0.213 0.000 1.111 13 L CA 2.252 56.944 54.840 -0.246 0.000 0.773 13 L CB -1.790 40.167 42.059 -0.169 0.000 0.906 13 L HN 0.494 nan 8.230 nan 0.000 0.439 14 S N -1.838 113.765 115.700 -0.162 0.000 2.507 14 S HA -0.152 4.334 4.470 0.026 0.000 0.235 14 S C 1.774 176.297 174.600 -0.128 0.000 0.988 14 S CA 0.673 58.797 58.200 -0.126 0.000 0.944 14 S CB -0.319 62.821 63.200 -0.099 0.000 0.762 14 S HN 0.473 nan 8.310 nan 0.000 0.526 15 K N 0.567 120.864 120.400 -0.173 0.000 2.393 15 K HA 0.236 4.572 4.320 0.026 0.000 0.193 15 K C -0.536 175.973 176.600 -0.151 0.000 1.026 15 K CA 0.101 56.293 56.287 -0.158 0.000 1.064 15 K CB 0.562 32.940 32.500 -0.203 0.000 0.833 15 K HN 0.233 nan 8.250 nan 0.000 0.521 16 V N 3.982 123.760 119.914 -0.228 0.000 2.259 16 V HA 0.180 4.316 4.120 0.026 0.000 0.267 16 V C -2.370 173.656 176.094 -0.114 0.000 1.051 16 V CA -2.046 60.130 62.300 -0.207 0.000 0.830 16 V CB 0.423 31.876 31.823 -0.616 0.000 1.080 16 V HN 0.025 nan 8.190 nan 0.000 0.467 17 P HA 0.069 nan 4.420 nan 0.000 0.267 17 P C -0.655 176.594 177.300 -0.085 0.000 1.201 17 P CA -0.125 62.941 63.100 -0.057 0.000 0.775 17 P CB 0.564 32.231 31.700 -0.055 0.000 0.854 18 L N 1.966 123.141 121.223 -0.080 0.000 2.341 18 L HA 0.403 4.758 4.340 0.026 0.000 0.278 18 L C -0.360 176.476 176.870 -0.057 0.000 1.005 18 L CA -0.922 53.865 54.840 -0.088 0.000 0.818 18 L CB 1.637 43.641 42.059 -0.091 0.000 1.259 18 L HN 0.156 nan 8.230 nan 0.000 0.418 19 Q N 3.553 123.323 119.800 -0.050 0.000 2.244 19 Q HA 0.131 4.487 4.340 0.026 0.000 0.278 19 Q C -0.777 175.267 176.000 0.074 0.000 1.093 19 Q CA 0.469 56.281 55.803 0.014 0.000 0.916 19 Q CB 0.393 29.163 28.738 0.053 0.000 1.159 19 Q HN 0.554 nan 8.270 nan 0.000 0.384 20 Q N 3.390 123.226 119.800 0.061 0.000 2.394 20 Q HA 0.109 4.465 4.340 0.026 0.000 0.248 20 Q C -0.019 176.054 176.000 0.121 0.000 0.992 20 Q CA 0.061 55.907 55.803 0.072 0.000 0.888 20 Q CB 0.635 29.400 28.738 0.044 0.000 1.257 20 Q HN 0.825 nan 8.270 nan 0.000 0.462 21 N N 0.782 119.551 118.700 0.115 0.000 2.735 21 N HA -0.241 4.515 4.740 0.026 0.000 0.248 21 N C -0.538 175.080 175.510 0.181 0.000 1.083 21 N CA 0.519 53.640 53.050 0.118 0.000 0.703 21 N CB -1.551 36.987 38.487 0.085 0.000 1.005 21 N HN 0.554 nan 8.380 nan 0.000 0.550 22 F N 1.639 121.642 119.950 0.088 0.000 2.612 22 F HA -0.079 4.463 4.527 0.024 0.000 0.389 22 F C 0.814 176.709 175.800 0.158 0.000 1.055 22 F CA 0.483 58.575 58.000 0.154 0.000 1.232 22 F CB 0.545 39.588 39.000 0.072 0.000 1.044 22 F HN 0.006 nan 8.300 nan 0.000 0.560 23 Q N 6.215 125.697 119.800 -0.529 0.000 2.425 23 Q HA 0.092 4.447 4.340 0.026 0.000 0.254 23 Q C 0.644 176.267 176.000 -0.627 0.000 1.032 23 Q CA -0.386 55.120 55.803 -0.495 0.000 0.798 23 Q CB 1.131 29.514 28.738 -0.591 0.000 1.210 23 Q HN 0.788 nan 8.270 nan 0.000 0.491 24 D N 1.698 121.933 120.400 -0.274 0.000 2.182 24 D HA -0.252 4.404 4.640 0.026 0.000 0.201 24 D C 0.868 177.231 176.300 0.105 0.000 0.986 24 D CA 1.355 55.444 54.000 0.149 0.000 0.847 24 D CB -0.244 40.759 40.800 0.340 0.000 0.942 24 D HN 0.666 nan 8.370 nan 0.000 0.467 25 N N -0.697 117.914 118.700 -0.149 0.000 2.383 25 N HA -0.043 4.712 4.740 0.026 0.000 0.192 25 N C 1.235 176.297 175.510 -0.746 0.000 1.141 25 N CA -0.074 52.745 53.050 -0.385 0.000 0.851 25 N CB 0.083 38.422 38.487 -0.248 0.000 0.976 25 N HN 0.207 nan 8.380 nan 0.000 0.465 26 Q N -0.745 118.768 119.800 -0.478 0.000 2.288 26 Q HA 0.124 4.479 4.340 0.026 0.000 0.256 26 Q C 0.615 176.694 176.000 0.132 0.000 0.835 26 Q CA -0.112 55.458 55.803 -0.389 0.000 0.958 26 Q CB 0.256 28.511 28.738 -0.807 0.000 1.125 26 Q HN 0.381 nan 8.270 nan 0.000 0.513 27 F N 2.056 122.096 119.950 0.149 0.000 2.615 27 F HA 0.027 4.568 4.527 0.023 0.000 0.297 27 F C 1.238 177.311 175.800 0.456 0.000 1.124 27 F CA -0.071 58.210 58.000 0.469 0.000 1.451 27 F CB 0.275 39.506 39.000 0.385 0.000 1.103 27 F HN 0.069 nan 8.300 nan 0.000 0.569 28 H N -0.665 118.521 119.070 0.194 0.000 2.830 28 H HA 0.452 5.023 4.556 0.026 0.000 0.382 28 H C 0.949 176.192 175.328 -0.142 0.000 1.423 28 H CA -0.428 55.672 56.048 0.086 0.000 1.464 28 H CB 0.114 30.007 29.762 0.219 0.000 1.495 28 H HN 0.312 nan 8.280 nan 0.000 0.617 29 G N 0.035 108.723 108.800 -0.187 0.000 2.582 29 G HA2 -0.226 3.750 3.960 0.026 0.000 0.222 29 G HA3 -0.226 3.750 3.960 0.026 0.000 0.222 29 G C -0.876 173.798 174.900 -0.377 0.000 1.311 29 G CA -0.164 44.705 45.100 -0.384 0.000 0.915 29 G HN 0.939 nan 8.290 nan 0.000 0.528 30 K N -0.575 119.541 120.400 -0.473 0.000 2.205 30 K HA 0.566 4.901 4.320 0.026 0.000 0.279 30 K C -1.003 175.206 176.600 -0.651 0.000 1.027 30 K CA -0.675 55.324 56.287 -0.480 0.000 0.932 30 K CB 0.647 32.884 32.500 -0.439 0.000 1.032 30 K HN 0.486 nan 8.250 nan 0.000 0.466 31 W N 3.167 124.139 121.300 -0.547 0.000 2.915 31 W HA 0.327 4.999 4.660 0.021 0.000 0.337 31 W C -1.109 175.078 176.519 -0.553 0.000 1.102 31 W CA -0.736 56.285 57.345 -0.541 0.000 1.224 31 W CB 1.160 30.107 29.460 -0.856 0.000 1.416 31 W HN 0.432 nan 8.180 nan 0.000 0.503 32 Y N 1.372 121.763 120.300 0.151 0.000 2.361 32 Y HA 0.434 4.999 4.550 0.025 0.000 0.332 32 Y C 0.375 176.369 175.900 0.157 0.000 1.101 32 Y CA -1.053 57.092 58.100 0.075 0.000 1.137 32 Y CB 1.052 39.549 38.460 0.060 0.000 1.207 32 Y HN -0.025 nan 8.280 nan 0.000 0.463 33 V N 5.062 125.048 119.914 0.120 0.000 2.352 33 V HA 0.002 4.138 4.120 0.026 0.000 0.253 33 V C 0.591 176.717 176.094 0.053 0.000 1.083 33 V CA 0.008 62.322 62.300 0.024 0.000 0.993 33 V CB -0.043 31.508 31.823 -0.454 0.000 1.111 33 V HN 0.844 nan 8.190 nan 0.000 0.490 34 V N 3.879 123.852 119.914 0.099 0.000 2.599 34 V HA 0.256 4.392 4.120 0.026 0.000 0.245 34 V C 1.251 177.413 176.094 0.114 0.000 1.046 34 V CA 1.447 63.821 62.300 0.123 0.000 1.065 34 V CB 0.027 31.937 31.823 0.145 0.000 0.703 34 V HN 0.845 nan 8.190 nan 0.000 0.464 35 G N -0.172 108.543 108.800 -0.143 0.000 2.682 35 G HA2 0.619 4.594 3.960 0.026 0.000 0.300 35 G HA3 0.619 4.594 3.960 0.026 0.000 0.300 35 G C -2.158 172.514 174.900 -0.381 0.000 1.391 35 G CA -0.351 44.484 45.100 -0.442 0.000 0.990 35 G HN 0.020 nan 8.290 nan 0.000 0.501 36 L N 1.400 122.512 121.223 -0.185 0.000 2.470 36 L HA 0.893 5.248 4.340 0.026 0.000 0.268 36 L C -0.411 176.526 176.870 0.112 0.000 0.964 36 L CA -0.627 54.238 54.840 0.042 0.000 0.839 36 L CB 1.775 43.851 42.059 0.028 0.000 1.276 36 L HN 1.030 nan 8.230 nan 0.000 0.403 37 A N 2.848 125.790 122.820 0.203 0.000 2.435 37 A HA 1.041 5.377 4.320 0.026 0.000 0.304 37 A C -0.425 177.125 177.584 -0.058 0.000 1.064 37 A CA 0.052 52.115 52.037 0.043 0.000 0.727 37 A CB 1.766 20.729 19.000 -0.061 0.000 1.284 37 A HN 1.329 nan 8.150 nan 0.000 0.415 38 G N 0.206 108.903 108.800 -0.170 0.000 2.489 38 G HA2 0.419 4.395 3.960 0.026 0.000 0.291 38 G HA3 0.419 4.395 3.960 0.026 0.000 0.291 38 G C -0.185 174.462 174.900 -0.420 0.000 1.487 38 G CA -0.018 44.840 45.100 -0.404 0.000 0.795 38 G HN 1.048 nan 8.290 nan 0.000 0.513 39 N N -0.509 117.799 118.700 -0.654 0.000 2.512 39 N HA -0.039 4.717 4.740 0.026 0.000 0.183 39 N C 1.409 176.849 175.510 -0.118 0.000 1.073 39 N CA 0.669 53.483 53.050 -0.394 0.000 0.911 39 N CB 0.184 38.561 38.487 -0.184 0.000 0.964 39 N HN 0.343 nan 8.380 nan 0.000 0.447 40 R N -0.267 120.189 120.500 -0.074 0.000 2.365 40 R HA 0.260 4.616 4.340 0.026 0.000 0.223 40 R C -0.079 176.212 176.300 -0.015 0.000 0.899 40 R CA -0.290 55.790 56.100 -0.033 0.000 1.059 40 R CB 0.470 30.700 30.300 -0.116 0.000 1.086 40 R HN 0.212 nan 8.270 nan 0.000 0.522 41 I N 2.427 123.004 120.570 0.011 0.000 2.416 41 I HA 0.183 4.368 4.170 0.026 0.000 0.288 41 I C 0.176 176.305 176.117 0.021 0.000 1.051 41 I CA -0.327 60.974 61.300 0.002 0.000 1.375 41 I CB 0.496 38.489 38.000 -0.013 0.000 1.407 41 I HN -0.124 nan 8.210 nan 0.000 0.516 42 L N 6.524 127.708 121.223 -0.064 0.000 2.372 42 L HA 0.447 4.803 4.340 0.026 0.000 0.274 42 L C 0.331 177.142 176.870 -0.099 0.000 0.988 42 L CA -0.694 54.056 54.840 -0.149 0.000 0.833 42 L CB 1.871 43.851 42.059 -0.131 0.000 1.236 42 L HN 0.552 nan 8.230 nan 0.000 0.410 43 R N 2.000 122.438 120.500 -0.103 0.000 2.489 43 R HA 0.160 4.516 4.340 0.026 0.000 0.287 43 R C -1.006 175.284 176.300 -0.018 0.000 1.053 43 R CA 0.140 56.218 56.100 -0.038 0.000 1.036 43 R CB 0.544 30.834 30.300 -0.016 0.000 0.966 43 R HN 0.531 nan 8.270 nan 0.000 0.432 44 D N 2.876 123.289 120.400 0.022 0.000 2.336 44 D HA 0.130 4.786 4.640 0.026 0.000 0.248 44 D C -0.537 175.816 176.300 0.089 0.000 1.326 44 D CA -0.527 53.507 54.000 0.057 0.000 0.973 44 D CB 1.243 42.083 40.800 0.066 0.000 1.255 44 D HN 0.479 nan 8.370 nan 0.000 0.558 45 D N 1.911 122.351 120.400 0.067 0.000 2.351 45 D HA -0.120 4.535 4.640 0.026 0.000 0.216 45 D C 1.300 177.619 176.300 0.031 0.000 0.968 45 D CA 0.676 54.708 54.000 0.053 0.000 0.899 45 D CB 0.399 41.224 40.800 0.041 0.000 0.907 45 D HN 0.399 nan 8.370 nan 0.000 0.514 46 Q N -0.398 119.432 119.800 0.050 0.000 2.389 46 Q HA -0.016 4.339 4.340 0.026 0.000 0.204 46 Q C -0.258 175.559 176.000 -0.305 0.000 0.944 46 Q CA 0.774 56.533 55.803 -0.073 0.000 0.908 46 Q CB 0.212 28.946 28.738 -0.007 0.000 1.002 46 Q HN 0.315 nan 8.270 nan 0.000 0.493 47 H N -0.308 118.766 119.070 0.005 0.000 2.439 47 H HA 0.281 4.853 4.556 0.026 0.000 0.228 47 H C -2.344 172.989 175.328 0.008 0.000 1.423 47 H CA -2.042 54.008 56.048 0.004 0.000 1.386 47 H CB 0.384 30.143 29.762 -0.003 0.000 1.641 47 H HN 0.117 nan 8.280 nan 0.000 0.508 48 P HA -0.040 nan 4.420 nan 0.000 0.269 48 P C 0.042 177.384 177.300 0.070 0.000 1.209 48 P CA -0.263 62.879 63.100 0.070 0.000 0.776 48 P CB 1.272 33.003 31.700 0.052 0.000 0.876 49 M N 2.826 122.469 119.600 0.071 0.000 2.216 49 M HA 0.165 4.661 4.480 0.026 0.000 0.356 49 M C -0.027 176.324 176.300 0.086 0.000 1.205 49 M CA -0.405 54.935 55.300 0.067 0.000 1.122 49 M CB 0.367 33.008 32.600 0.068 0.000 1.571 49 M HN 0.210 nan 8.290 nan 0.000 0.464 50 N N 4.610 123.357 118.700 0.077 0.000 2.525 50 N HA 0.219 4.975 4.740 0.026 0.000 0.271 50 N C -0.503 175.107 175.510 0.168 0.000 1.194 50 N CA -0.108 52.997 53.050 0.093 0.000 0.964 50 N CB 1.050 39.572 38.487 0.059 0.000 1.126 50 N HN 0.781 nan 8.380 nan 0.000 0.452 51 M N 2.622 122.317 119.600 0.158 0.000 2.248 51 M HA 0.119 4.615 4.480 0.026 0.000 0.337 51 M C -1.022 175.439 176.300 0.267 0.000 1.121 51 M CA 0.005 55.420 55.300 0.192 0.000 1.155 51 M CB 0.253 32.932 32.600 0.131 0.000 1.514 51 M HN 0.589 nan 8.290 nan 0.000 0.452 52 Y N 2.152 122.508 120.300 0.093 0.000 2.665 52 Y HA 0.916 5.483 4.550 0.028 0.000 0.336 52 Y C -1.417 174.522 175.900 0.065 0.000 1.085 52 Y CA -1.458 56.669 58.100 0.046 0.000 1.096 52 Y CB 0.712 39.162 38.460 -0.016 0.000 1.301 52 Y HN 0.730 nan 8.280 nan 0.000 0.493 53 A N 0.294 123.120 122.820 0.011 0.000 2.423 53 A HA 0.873 5.209 4.320 0.026 0.000 0.304 53 A C -1.161 176.328 177.584 -0.158 0.000 1.104 53 A CA -0.797 51.120 52.037 -0.199 0.000 0.757 53 A CB 1.426 20.215 19.000 -0.351 0.000 1.313 53 A HN 0.787 nan 8.150 nan 0.000 0.423 54 T N 1.451 115.863 114.554 -0.238 0.000 2.881 54 T HA 0.568 4.934 4.350 0.026 0.000 0.290 54 T C -0.744 173.784 174.700 -0.287 0.000 1.000 54 T CA -0.011 61.945 62.100 -0.241 0.000 0.978 54 T CB 0.734 69.498 68.868 -0.174 0.000 0.997 54 T HN 0.455 nan 8.240 nan 0.000 0.443 55 I N 2.963 123.330 120.570 -0.339 0.000 2.406 55 I HA 0.393 4.579 4.170 0.026 0.000 0.290 55 I C -1.109 174.784 176.117 -0.374 0.000 0.999 55 I CA -0.975 60.164 61.300 -0.269 0.000 1.124 55 I CB 1.356 39.234 38.000 -0.203 0.000 1.289 55 I HN 0.620 nan 8.210 nan 0.000 0.441 56 Y N 4.546 124.685 120.300 -0.268 0.000 2.417 56 Y HA 0.344 4.911 4.550 0.029 0.000 0.336 56 Y C 0.026 175.878 175.900 -0.080 0.000 0.961 56 Y CA -0.569 57.333 58.100 -0.329 0.000 1.215 56 Y CB 0.997 39.070 38.460 -0.644 0.000 1.120 56 Y HN 0.483 nan 8.280 nan 0.000 0.499 57 E N 4.310 124.615 120.200 0.175 0.000 2.092 57 E HA 0.239 4.604 4.350 0.026 0.000 0.271 57 E C -0.774 176.085 176.600 0.431 0.000 0.919 57 E CA -0.623 55.923 56.400 0.243 0.000 0.760 57 E CB 1.684 31.438 29.700 0.091 0.000 1.106 57 E HN 0.554 nan 8.360 nan 0.000 0.408 58 L N 4.015 125.537 121.223 0.499 0.000 2.534 58 L HA 0.068 4.423 4.340 0.026 0.000 0.271 58 L C 0.270 177.237 176.870 0.161 0.000 1.178 58 L CA 0.606 55.625 54.840 0.299 0.000 0.907 58 L CB 0.214 42.421 42.059 0.247 0.000 1.164 58 L HN 0.404 nan 8.230 nan 0.000 0.482 59 K N 3.208 123.669 120.400 0.101 0.000 2.109 59 K HA 0.132 4.467 4.320 0.026 0.000 0.243 59 K C 0.943 177.577 176.600 0.056 0.000 1.006 59 K CA -0.825 55.510 56.287 0.081 0.000 0.917 59 K CB 0.828 33.377 32.500 0.082 0.000 1.081 59 K HN 0.490 nan 8.250 nan 0.000 0.468 60 E N 1.245 121.475 120.200 0.050 0.000 2.204 60 E HA -0.203 4.163 4.350 0.026 0.000 0.195 60 E C 0.720 177.342 176.600 0.037 0.000 0.990 60 E CA 1.327 57.751 56.400 0.040 0.000 0.821 60 E CB -0.393 29.328 29.700 0.036 0.000 0.750 60 E HN 0.651 nan 8.360 nan 0.000 0.477 61 D N 0.777 121.203 120.400 0.043 0.000 2.336 61 D HA -0.013 4.643 4.640 0.026 0.000 0.228 61 D C 0.008 176.335 176.300 0.046 0.000 1.120 61 D CA -0.164 53.862 54.000 0.043 0.000 0.839 61 D CB 0.244 41.074 40.800 0.051 0.000 0.932 61 D HN -0.191 nan 8.370 nan 0.000 0.509 62 K N -1.346 119.073 120.400 0.033 0.000 3.500 62 K HA -0.181 4.155 4.320 0.026 0.000 0.313 62 K C 0.263 176.875 176.600 0.021 0.000 1.338 62 K CA 0.734 57.031 56.287 0.016 0.000 0.963 62 K CB -2.937 29.585 32.500 0.036 0.000 1.267 62 K HN 0.373 nan 8.250 nan 0.000 0.448 63 S N -0.883 114.852 115.700 0.058 0.000 2.693 63 S HA 0.647 5.132 4.470 0.026 0.000 0.276 63 S C -0.520 174.129 174.600 0.082 0.000 1.192 63 S CA -0.582 57.702 58.200 0.139 0.000 0.994 63 S CB 0.752 64.053 63.200 0.168 0.000 1.012 63 S HN 0.212 nan 8.310 nan 0.000 0.550 64 Y N 1.265 121.715 120.300 0.249 0.000 2.429 64 Y HA 0.408 4.973 4.550 0.025 0.000 0.342 64 Y C 0.426 176.345 175.900 0.033 0.000 1.004 64 Y CA -1.064 57.131 58.100 0.158 0.000 1.075 64 Y CB 1.488 40.048 38.460 0.166 0.000 1.214 64 Y HN 0.564 nan 8.280 nan 0.000 0.455 65 N N 2.466 121.280 118.700 0.191 0.000 2.439 65 N HA 0.258 5.014 4.740 0.026 0.000 0.249 65 N C -1.353 174.068 175.510 -0.148 0.000 1.003 65 N CA -0.118 52.944 53.050 0.019 0.000 0.942 65 N CB 1.644 40.148 38.487 0.030 0.000 1.115 65 N HN 0.270 nan 8.380 nan 0.000 0.505 66 V N 2.701 122.406 119.914 -0.348 0.000 2.328 66 V HA 0.293 4.429 4.120 0.026 0.000 0.278 66 V C 0.396 176.229 176.094 -0.436 0.000 1.021 66 V CA -0.479 61.426 62.300 -0.659 0.000 0.838 66 V CB 1.234 32.316 31.823 -1.234 0.000 0.999 66 V HN 0.471 nan 8.190 nan 0.000 0.447 67 T N 3.672 118.012 114.554 -0.356 0.000 2.771 67 T HA 0.391 4.756 4.350 0.026 0.000 0.281 67 T C 0.108 174.677 174.700 -0.219 0.000 0.982 67 T CA -0.208 61.770 62.100 -0.204 0.000 0.978 67 T CB 1.344 70.161 68.868 -0.085 0.000 0.930 67 T HN 0.578 nan 8.240 nan 0.000 0.447 68 S N 2.242 117.844 115.700 -0.164 0.000 2.451 68 S HA 0.575 5.060 4.470 0.026 0.000 0.301 68 S C -0.309 174.164 174.600 -0.212 0.000 1.116 68 S CA -0.668 57.459 58.200 -0.122 0.000 1.093 68 S CB 0.930 64.102 63.200 -0.047 0.000 1.017 68 S HN 0.489 nan 8.310 nan 0.000 0.482 69 V N 5.546 125.317 119.914 -0.238 0.000 2.378 69 V HA 0.539 4.674 4.120 0.026 0.000 0.288 69 V C -0.403 175.580 176.094 -0.185 0.000 1.016 69 V CA -0.443 61.591 62.300 -0.442 0.000 0.840 69 V CB 0.922 32.403 31.823 -0.571 0.000 0.994 69 V HN 0.763 nan 8.190 nan 0.000 0.431 70 I N 2.879 123.327 120.570 -0.203 0.000 2.689 70 I HA 0.482 4.668 4.170 0.026 0.000 0.299 70 I C -0.017 176.035 176.117 -0.108 0.000 1.059 70 I CA -0.447 60.782 61.300 -0.118 0.000 1.055 70 I CB 2.429 40.312 38.000 -0.195 0.000 1.243 70 I HN 0.565 nan 8.210 nan 0.000 0.425 71 S N 3.537 119.197 115.700 -0.066 0.000 2.442 71 S HA 0.722 5.207 4.470 0.026 0.000 0.297 71 S C -0.640 173.896 174.600 -0.107 0.000 1.131 71 S CA -0.321 57.844 58.200 -0.059 0.000 1.092 71 S CB 0.568 63.759 63.200 -0.015 0.000 0.998 71 S HN 0.702 nan 8.310 nan 0.000 0.478 72 S N 3.351 118.965 115.700 -0.144 0.000 2.548 72 S HA 0.418 4.904 4.470 0.026 0.000 0.278 72 S C -0.624 173.827 174.600 -0.249 0.000 1.150 72 S CA -0.752 57.264 58.200 -0.307 0.000 0.907 72 S CB 0.085 62.975 63.200 -0.516 0.000 1.108 72 S HN 1.052 nan 8.310 nan 0.000 0.459 73 H N 2.259 121.330 119.070 0.001 0.000 2.791 73 H HA -0.144 4.428 4.556 0.027 0.000 0.302 73 H C 0.300 175.632 175.328 0.008 0.000 1.198 73 H CA 0.543 56.593 56.048 0.004 0.000 1.145 73 H CB -1.705 28.058 29.762 0.001 0.000 1.385 73 H HN 0.914 nan 8.280 nan 0.000 0.409 74 K N -1.941 118.514 120.400 0.092 0.000 3.407 74 K HA -0.223 4.113 4.320 0.026 0.000 0.312 74 K C -0.096 176.538 176.600 0.056 0.000 1.302 74 K CA 1.606 57.930 56.287 0.062 0.000 0.931 74 K CB -0.543 31.993 32.500 0.060 0.000 1.257 74 K HN 0.497 nan 8.250 nan 0.000 0.454 75 K N -0.151 120.283 120.400 0.056 0.000 2.350 75 K HA 0.520 4.856 4.320 0.026 0.000 0.241 75 K C -0.590 176.033 176.600 0.039 0.000 0.994 75 K CA -0.859 55.461 56.287 0.055 0.000 0.839 75 K CB 2.106 34.648 32.500 0.071 0.000 1.244 75 K HN 0.015 nan 8.250 nan 0.000 0.443 76 c N 1.628 120.272 118.600 0.074 0.000 2.298 76 c HA 0.334 4.919 4.570 0.026 0.000 0.323 76 c C -0.334 173.835 174.090 0.132 0.000 1.284 76 c CA -0.801 55.578 56.329 0.084 0.000 1.577 76 c CB -0.092 42.523 42.510 0.174 0.000 2.249 76 c HN 0.696 nan 8.230 nan 0.000 0.497 77 E N 1.598 121.805 120.200 0.011 0.000 2.156 77 E HA 0.391 4.757 4.350 0.026 0.000 0.279 77 E C -1.441 175.122 176.600 -0.061 0.000 0.965 77 E CA -0.229 56.191 56.400 0.033 0.000 0.789 77 E CB 1.349 31.027 29.700 -0.037 0.000 1.098 77 E HN 0.636 nan 8.360 nan 0.000 0.397 78 Y N 1.215 121.491 120.300 -0.040 0.000 2.341 78 Y HA 0.306 4.872 4.550 0.026 0.000 0.338 78 Y C 0.284 176.153 175.900 -0.052 0.000 0.965 78 Y CA -0.634 57.438 58.100 -0.046 0.000 1.108 78 Y CB 1.994 40.428 38.460 -0.043 0.000 1.180 78 Y HN 0.405 nan 8.280 nan 0.000 0.458 79 T N 1.809 116.383 114.554 0.033 0.000 2.906 79 T HA 0.828 5.193 4.350 0.026 0.000 0.295 79 T C -0.843 173.841 174.700 -0.027 0.000 1.061 79 T CA -0.774 61.326 62.100 -0.001 0.000 1.000 79 T CB 1.740 70.584 68.868 -0.040 0.000 1.103 79 T HN 0.438 nan 8.240 nan 0.000 0.486 80 I N 0.840 121.391 120.570 -0.031 0.000 2.689 80 I HA 0.793 4.979 4.170 0.026 0.000 0.299 80 I C -0.256 175.823 176.117 -0.065 0.000 1.059 80 I CA -1.378 59.885 61.300 -0.062 0.000 1.055 80 I CB 2.143 40.121 38.000 -0.036 0.000 1.243 80 I HN 1.020 nan 8.210 nan 0.000 0.425 81 A N 2.645 125.400 122.820 -0.109 0.000 2.556 81 A HA 0.842 5.177 4.320 0.026 0.000 0.294 81 A C -0.892 176.661 177.584 -0.052 0.000 1.091 81 A CA -0.544 51.461 52.037 -0.054 0.000 0.704 81 A CB 1.933 20.915 19.000 -0.030 0.000 1.300 81 A HN 0.587 nan 8.150 nan 0.000 0.406 82 T N 1.699 116.312 114.554 0.100 0.000 2.770 82 T HA 0.502 4.867 4.350 0.026 0.000 0.283 82 T C -0.858 174.107 174.700 0.442 0.000 0.988 82 T CA 0.185 62.389 62.100 0.175 0.000 0.957 82 T CB -0.059 68.900 68.868 0.151 0.000 0.930 82 T HN 0.359 nan 8.240 nan 0.000 0.443 83 F N 2.935 122.998 119.950 0.190 0.000 2.371 83 F HA 0.391 4.933 4.527 0.025 0.000 0.363 83 F C 0.314 176.345 175.800 0.385 0.000 1.122 83 F CA -1.091 57.072 58.000 0.272 0.000 1.129 83 F CB 1.068 40.184 39.000 0.194 0.000 1.173 83 F HN 0.165 nan 8.300 nan 0.000 0.489 84 V N 5.590 125.808 119.914 0.507 0.000 2.465 84 V HA 0.199 4.335 4.120 0.026 0.000 0.279 84 V C -2.065 174.254 176.094 0.376 0.000 1.045 84 V CA -2.227 60.298 62.300 0.376 0.000 0.938 84 V CB 1.153 33.110 31.823 0.222 0.000 0.986 84 V HN 0.516 nan 8.190 nan 0.000 0.467 85 P HA 0.077 nan 4.420 nan 0.000 0.263 85 P C 0.422 177.651 177.300 -0.118 0.000 1.175 85 P CA 0.731 63.785 63.100 -0.077 0.000 0.761 85 P CB 0.530 32.204 31.700 -0.044 0.000 0.794 86 G N 0.939 109.570 108.800 -0.282 0.000 2.773 86 G HA2 0.220 4.196 3.960 0.026 0.000 0.186 86 G HA3 0.220 4.196 3.960 0.026 0.000 0.186 86 G C 1.058 175.870 174.900 -0.147 0.000 1.411 86 G CA 0.022 45.022 45.100 -0.167 0.000 1.054 86 G HN 0.434 nan 8.290 nan 0.000 0.579 87 S N -1.500 114.125 115.700 -0.124 0.000 2.481 87 S HA 0.106 4.591 4.470 0.026 0.000 0.231 87 S C 0.814 175.347 174.600 -0.112 0.000 0.996 87 S CA 0.763 58.905 58.200 -0.096 0.000 0.942 87 S CB -0.074 63.081 63.200 -0.076 0.000 0.768 87 S HN 0.513 nan 8.310 nan 0.000 0.520 88 Q N 0.495 120.196 119.800 -0.165 0.000 2.379 88 Q HA 0.437 4.793 4.340 0.026 0.000 0.278 88 Q C -3.214 172.639 176.000 -0.245 0.000 1.068 88 Q CA -2.440 53.267 55.803 -0.161 0.000 0.816 88 Q CB 2.131 30.786 28.738 -0.139 0.000 1.387 88 Q HN 0.045 nan 8.270 nan 0.000 0.413 89 P HA 0.051 nan 4.420 nan 0.000 0.267 89 P C 0.399 177.489 177.300 -0.350 0.000 1.209 89 P CA 1.093 64.092 63.100 -0.168 0.000 0.763 89 P CB 0.407 32.135 31.700 0.047 0.000 0.816 90 G N 1.915 110.201 108.800 -0.856 0.000 2.201 90 G HA2 -0.195 3.781 3.960 0.026 0.000 0.212 90 G HA3 -0.195 3.781 3.960 0.026 0.000 0.212 90 G C 0.038 174.484 174.900 -0.757 0.000 0.994 90 G CA -0.292 44.047 45.100 -1.268 0.000 0.644 90 G HN 0.582 nan 8.290 nan 0.000 0.508 91 E N -0.417 119.299 120.200 -0.807 0.000 2.207 91 E HA 0.766 5.131 4.350 0.026 0.000 0.270 91 E C -0.941 175.160 176.600 -0.831 0.000 0.927 91 E CA -0.917 55.171 56.400 -0.520 0.000 0.799 91 E CB 1.117 30.628 29.700 -0.313 0.000 1.172 91 E HN 0.094 nan 8.360 nan 0.000 0.404 92 F N 0.071 119.957 119.950 -0.107 0.000 2.662 92 F HA 0.404 4.945 4.527 0.024 0.000 0.312 92 F C -0.067 175.686 175.800 -0.078 0.000 1.113 92 F CA -0.723 57.249 58.000 -0.047 0.000 0.951 92 F CB 2.164 41.178 39.000 0.024 0.000 1.344 92 F HN 0.376 nan 8.300 nan 0.000 0.462 93 T N -0.398 114.259 114.554 0.171 0.000 2.907 93 T HA 0.518 4.883 4.350 0.026 0.000 0.292 93 T C -1.209 173.564 174.700 0.122 0.000 1.043 93 T CA -0.865 61.305 62.100 0.116 0.000 1.003 93 T CB 1.774 70.701 68.868 0.098 0.000 1.084 93 T HN 0.647 nan 8.240 nan 0.000 0.483 94 L N 3.112 124.403 121.223 0.113 0.000 2.454 94 L HA 0.471 4.826 4.340 0.026 0.000 0.284 94 L C 0.994 177.934 176.870 0.115 0.000 1.139 94 L CA 1.905 56.788 54.840 0.071 0.000 0.911 94 L CB -1.094 40.895 42.059 -0.117 0.000 1.262 94 L HN 1.372 nan 8.230 nan 0.000 0.453 98 K N 2.157 122.595 120.400 0.062 0.000 2.545 98 K HA 0.227 4.563 4.320 0.026 0.000 0.287 98 K C -1.257 175.387 176.600 0.075 0.000 1.074 98 K CA -0.346 55.979 56.287 0.065 0.000 1.048 98 K CB 1.806 34.348 32.500 0.069 0.000 1.384 98 K HN 0.833 nan 8.250 nan 0.000 0.440 99 S N 2.984 118.724 115.700 0.066 0.000 2.464 99 S HA 0.194 4.680 4.470 0.026 0.000 0.313 99 S C 0.247 174.904 174.600 0.095 0.000 1.078 99 S CA -0.699 57.550 58.200 0.081 0.000 1.096 99 S CB -0.036 63.199 63.200 0.058 0.000 1.032 99 S HN 0.518 nan 8.310 nan 0.000 0.498 106 Y N 4.229 124.516 120.300 -0.023 0.000 2.369 106 Y HA 0.718 5.284 4.550 0.026 0.000 0.337 106 Y C -0.794 175.077 175.900 -0.049 0.000 0.961 106 Y CA -0.901 57.174 58.100 -0.041 0.000 1.186 106 Y CB 0.982 39.446 38.460 0.007 0.000 1.139 106 Y HN 0.635 nan 8.280 nan 0.000 0.494 107 L N 6.705 127.854 121.223 -0.122 0.000 2.317 107 L HA 0.778 5.134 4.340 0.026 0.000 0.281 107 L C -1.495 175.329 176.870 -0.076 0.000 1.024 107 L CA -0.674 54.140 54.840 -0.043 0.000 0.810 107 L CB 1.648 43.684 42.059 -0.038 0.000 1.240 107 L HN 0.392 nan 8.230 nan 0.000 0.427 108 V N 5.445 125.344 119.914 -0.026 0.000 2.531 108 V HA 0.606 4.741 4.120 0.026 0.000 0.301 108 V C -0.451 175.615 176.094 -0.046 0.000 1.034 108 V CA -0.662 61.570 62.300 -0.114 0.000 0.865 108 V CB 1.615 33.332 31.823 -0.177 0.000 0.995 108 V HN 0.794 nan 8.190 nan 0.000 0.424 109 R N 3.596 124.041 120.500 -0.092 0.000 2.483 109 R HA 0.619 4.975 4.340 0.026 0.000 0.303 109 R C -1.515 174.701 176.300 -0.141 0.000 0.987 109 R CA -0.496 55.561 56.100 -0.071 0.000 0.881 109 R CB 1.949 32.254 30.300 0.008 0.000 1.177 109 R HN 0.536 nan 8.270 nan 0.000 0.451 110 V N 6.229 126.001 119.914 -0.236 0.000 2.397 110 V HA 0.008 4.144 4.120 0.026 0.000 0.262 110 V C 1.261 177.242 176.094 -0.190 0.000 1.047 110 V CA 0.029 62.156 62.300 -0.290 0.000 1.003 110 V CB 1.093 32.611 31.823 -0.508 0.000 1.037 110 V HN 0.725 nan 8.190 nan 0.000 0.480 111 V N 3.596 123.429 119.914 -0.135 0.000 2.407 111 V HA 0.034 4.170 4.120 0.026 0.000 0.245 111 V C 0.965 176.973 176.094 -0.143 0.000 1.041 111 V CA 1.594 63.813 62.300 -0.135 0.000 1.040 111 V CB 0.341 32.066 31.823 -0.163 0.000 0.671 111 V HN 0.831 nan 8.190 nan 0.000 0.455 112 S N -1.625 113.999 115.700 -0.128 0.000 2.560 112 S HA 0.533 5.019 4.470 0.026 0.000 0.283 112 S C -0.896 173.593 174.600 -0.185 0.000 1.141 112 S CA 0.102 58.250 58.200 -0.086 0.000 0.902 112 S CB 1.950 65.148 63.200 -0.003 0.000 1.104 112 S HN 0.384 nan 8.310 nan 0.000 0.454 113 T N 1.695 116.033 114.554 -0.361 0.000 2.886 113 T HA 0.459 4.824 4.350 0.026 0.000 0.330 113 T C -1.426 172.852 174.700 -0.704 0.000 1.488 113 T CA -0.279 61.362 62.100 -0.765 0.000 1.054 113 T CB 1.366 69.910 68.868 -0.541 0.000 1.348 113 T HN 0.725 nan 8.240 nan 0.000 0.489 114 D N 1.570 121.579 120.400 -0.652 0.000 2.440 114 D HA 0.160 4.816 4.640 0.026 0.000 0.216 114 D C 0.678 177.009 176.300 0.052 0.000 1.150 114 D CA -0.164 53.731 54.000 -0.174 0.000 0.832 114 D CB -0.426 40.430 40.800 0.094 0.000 0.992 114 D HN 0.662 nan 8.370 nan 0.000 0.502 115 Y N 0.273 120.654 120.300 0.134 0.000 4.118 115 Y HA -0.400 4.163 4.550 0.022 0.000 0.350 115 Y C 0.808 176.774 175.900 0.110 0.000 1.090 115 Y CA 1.594 59.839 58.100 0.242 0.000 2.216 115 Y CB -2.189 36.341 38.460 0.117 0.000 0.986 115 Y HN 0.433 nan 8.280 nan 0.000 0.484 116 N N -1.116 117.710 118.700 0.210 0.000 2.160 116 N HA 0.219 4.975 4.740 0.026 0.000 0.226 116 N C 0.894 176.457 175.510 0.087 0.000 1.256 116 N CA 0.532 53.623 53.050 0.068 0.000 0.890 116 N CB 0.550 39.080 38.487 0.073 0.000 1.116 116 N HN 0.634 nan 8.380 nan 0.000 0.517 117 Q N -0.700 119.226 119.800 0.210 0.000 2.477 117 Q HA 0.180 4.536 4.340 0.026 0.000 0.197 117 Q C -0.880 175.418 176.000 0.496 0.000 0.706 117 Q CA -0.099 55.879 55.803 0.292 0.000 0.900 117 Q CB 0.668 29.601 28.738 0.325 0.000 1.285 117 Q HN 0.376 nan 8.270 nan 0.000 0.504 118 Y N -1.426 119.118 120.300 0.407 0.000 2.644 118 Y HA 0.851 5.412 4.550 0.018 0.000 0.338 118 Y C -1.638 174.355 175.900 0.156 0.000 1.119 118 Y CA -0.912 57.406 58.100 0.362 0.000 1.060 118 Y CB 1.480 40.040 38.460 0.167 0.000 1.294 118 Y HN 0.011 nan 8.280 nan 0.000 0.472 119 A N 1.445 124.095 122.820 -0.283 0.000 2.513 119 A HA 0.648 4.984 4.320 0.026 0.000 0.296 119 A C -2.233 175.285 177.584 -0.111 0.000 1.052 119 A CA -0.676 51.100 52.037 -0.434 0.000 0.714 119 A CB 1.312 19.838 19.000 -0.790 0.000 1.279 119 A HN 0.775 nan 8.150 nan 0.000 0.397 120 V N 2.531 122.427 119.914 -0.030 0.000 2.398 120 V HA 0.610 4.745 4.120 0.026 0.000 0.286 120 V C -0.370 175.697 176.094 -0.045 0.000 1.026 120 V CA -0.400 61.916 62.300 0.027 0.000 0.868 120 V CB 1.462 33.340 31.823 0.091 0.000 0.982 120 V HN 0.726 nan 8.190 nan 0.000 0.443 121 V N 5.353 125.233 119.914 -0.057 0.000 2.638 121 V HA 0.481 4.617 4.120 0.026 0.000 0.306 121 V C -0.755 175.265 176.094 -0.123 0.000 1.052 121 V CA -0.713 61.491 62.300 -0.160 0.000 0.885 121 V CB 1.950 33.621 31.823 -0.254 0.000 0.999 121 V HN 0.715 nan 8.190 nan 0.000 0.424 122 F N 5.019 124.782 119.950 -0.312 0.000 2.421 122 F HA 0.809 5.352 4.527 0.026 0.000 0.337 122 F C -1.139 174.402 175.800 -0.431 0.000 1.105 122 F CA -0.607 57.299 58.000 -0.156 0.000 1.049 122 F CB 1.032 40.032 39.000 -0.001 0.000 1.139 122 F HN 0.359 nan 8.300 nan 0.000 0.479 123 F N 4.892 124.386 119.950 -0.760 0.000 2.540 123 F HA 0.485 5.028 4.527 0.027 0.000 0.317 123 F C -0.575 174.558 175.800 -1.110 0.000 1.104 123 F CA -0.910 56.688 58.000 -0.670 0.000 0.913 123 F CB 2.096 40.949 39.000 -0.244 0.000 1.170 123 F HN 0.352 nan 8.300 nan 0.000 0.450 124 K N 3.525 123.435 120.400 -0.816 0.000 2.565 124 K HA 0.622 4.958 4.320 0.026 0.000 0.249 124 K C -2.218 173.896 176.600 -0.811 0.000 0.958 124 K CA -0.796 55.050 56.287 -0.735 0.000 0.806 124 K CB 1.831 34.146 32.500 -0.309 0.000 1.194 124 K HN 0.639 nan 8.250 nan 0.000 0.434 125 L N 4.046 124.715 121.223 -0.924 0.000 2.318 125 L HA 0.586 4.942 4.340 0.026 0.000 0.277 125 L C -1.129 175.573 176.870 -0.281 0.000 1.008 125 L CA -0.138 54.339 54.840 -0.604 0.000 0.846 125 L CB 1.265 42.977 42.059 -0.579 0.000 1.220 125 L HN 0.697 nan 8.230 nan 0.000 0.423 126 A N 4.659 127.389 122.820 -0.150 0.000 2.260 126 A HA 0.663 4.998 4.320 0.026 0.000 0.312 126 A C 0.176 177.748 177.584 -0.020 0.000 1.321 126 A CA -0.199 51.794 52.037 -0.074 0.000 0.928 126 A CB -0.214 18.746 19.000 -0.066 0.000 1.158 126 A HN 0.884 nan 8.150 nan 0.000 0.542 131 E N 1.169 121.482 120.200 0.187 0.000 2.375 131 E HA 0.850 5.216 4.350 0.026 0.000 0.280 131 E C -0.866 175.903 176.600 0.282 0.000 0.972 131 E CA -0.839 55.654 56.400 0.154 0.000 0.782 131 E CB 1.959 31.702 29.700 0.072 0.000 1.229 131 E HN 1.775 nan 8.360 nan 0.000 0.439 132 F N -0.088 119.874 119.950 0.019 0.000 2.952 132 F HA 0.705 5.247 4.527 0.025 0.000 0.329 132 F C -2.373 173.464 175.800 0.062 0.000 1.137 132 F CA -1.490 56.529 58.000 0.031 0.000 0.889 132 F CB 0.798 39.773 39.000 -0.040 0.000 1.335 132 F HN 0.518 nan 8.300 nan 0.000 0.449 133 F N 0.612 120.501 119.950 -0.102 0.000 2.588 133 F HA 1.040 5.582 4.527 0.025 0.000 0.310 133 F C -1.048 174.768 175.800 0.027 0.000 1.082 133 F CA -1.092 56.722 58.000 -0.311 0.000 0.929 133 F CB 1.565 40.423 39.000 -0.237 0.000 1.254 133 F HN 1.176 nan 8.300 nan 0.000 0.455 134 A N 3.072 125.846 122.820 -0.078 0.000 2.594 134 A HA 0.903 5.239 4.320 0.026 0.000 0.291 134 A C -1.739 175.952 177.584 0.179 0.000 1.105 134 A CA -0.929 51.117 52.037 0.014 0.000 0.694 134 A CB 1.615 20.733 19.000 0.195 0.000 1.291 134 A HN 0.863 nan 8.150 nan 0.000 0.410 135 I N 0.990 121.716 120.570 0.261 0.000 2.569 135 I HA 0.526 4.712 4.170 0.026 0.000 0.290 135 I C -0.088 176.302 176.117 0.455 0.000 1.088 135 I CA -0.519 61.034 61.300 0.422 0.000 1.047 135 I CB 2.693 40.970 38.000 0.462 0.000 1.237 135 I HN 0.795 nan 8.210 nan 0.000 0.421 136 T N 3.359 118.104 114.554 0.318 0.000 2.908 136 T HA 0.733 5.099 4.350 0.026 0.000 0.290 136 T C -0.708 173.842 174.700 -0.250 0.000 1.034 136 T CA -0.741 61.346 62.100 -0.021 0.000 1.010 136 T CB 2.491 71.177 68.868 -0.302 0.000 1.068 136 T HN 0.535 nan 8.240 nan 0.000 0.481 137 I N 2.473 122.697 120.570 -0.577 0.000 2.411 137 I HA 0.487 4.673 4.170 0.026 0.000 0.284 137 I C -1.501 174.494 176.117 -0.204 0.000 1.012 137 I CA -1.120 59.911 61.300 -0.447 0.000 1.119 137 I CB 0.651 38.237 38.000 -0.690 0.000 1.261 137 I HN 0.659 nan 8.210 nan 0.000 0.448 138 Y N 5.237 125.489 120.300 -0.080 0.000 2.354 138 Y HA 0.736 5.301 4.550 0.024 0.000 0.322 138 Y C 0.862 176.915 175.900 0.255 0.000 1.253 138 Y CA -0.792 57.318 58.100 0.018 0.000 1.272 138 Y CB 1.651 39.955 38.460 -0.259 0.000 1.255 138 Y HN 0.540 nan 8.280 nan 0.000 0.500 139 G N 1.063 110.247 108.800 0.640 0.000 2.620 139 G HA2 0.383 4.358 3.960 0.026 0.000 0.301 139 G HA3 0.383 4.358 3.960 0.026 0.000 0.301 139 G C 0.017 175.250 174.900 0.555 0.000 1.347 139 G CA -0.822 44.620 45.100 0.571 0.000 0.971 139 G HN 0.427 nan 8.290 nan 0.000 0.488 140 R N -0.383 120.298 120.500 0.302 0.000 2.235 140 R HA 0.048 4.403 4.340 0.026 0.000 0.213 140 R C 1.454 177.887 176.300 0.221 0.000 1.059 140 R CA 1.117 57.230 56.100 0.021 0.000 0.997 140 R CB -0.368 29.839 30.300 -0.156 0.000 0.884 140 R HN 0.725 nan 8.270 nan 0.000 0.462 141 T N -3.434 111.241 114.554 0.201 0.000 2.883 141 T HA 0.358 4.724 4.350 0.026 0.000 0.284 141 T C 0.659 175.291 174.700 -0.114 0.000 1.041 141 T CA -0.866 61.235 62.100 0.002 0.000 1.007 141 T CB 1.962 70.811 68.868 -0.032 0.000 1.220 141 T HN -0.141 nan 8.240 nan 0.000 0.552 142 K N 0.043 120.220 120.400 -0.373 0.000 2.525 142 K HA 0.193 4.529 4.320 0.026 0.000 0.192 142 K C 0.293 176.848 176.600 -0.075 0.000 1.029 142 K CA 0.575 56.688 56.287 -0.290 0.000 1.029 142 K CB 0.112 32.393 32.500 -0.366 0.000 0.814 142 K HN 0.566 nan 8.250 nan 0.000 0.503 143 E N 0.534 120.713 120.200 -0.035 0.000 2.343 143 E HA 0.493 4.858 4.350 0.026 0.000 0.270 143 E C -1.090 175.534 176.600 0.040 0.000 0.895 143 E CA -0.660 55.741 56.400 0.002 0.000 0.767 143 E CB 2.332 32.020 29.700 -0.021 0.000 1.248 143 E HN -0.075 nan 8.360 nan 0.000 0.440 144 L N 0.971 122.216 121.223 0.037 0.000 2.393 144 L HA 0.624 4.980 4.340 0.026 0.000 0.260 144 L C -0.432 176.443 176.870 0.008 0.000 1.002 144 L CA -1.191 53.679 54.840 0.050 0.000 0.818 144 L CB 1.974 44.081 42.059 0.080 0.000 1.369 144 L HN 0.634 nan 8.230 nan 0.000 0.412 145 A N 0.751 123.576 122.820 0.008 0.000 2.540 145 A HA 0.119 4.455 4.320 0.026 0.000 0.239 145 A C 1.349 178.914 177.584 -0.031 0.000 1.061 145 A CA 0.742 52.771 52.037 -0.012 0.000 0.758 145 A CB 0.629 19.624 19.000 -0.009 0.000 0.991 145 A HN 0.871 nan 8.150 nan 0.000 0.502 146 S N 1.176 116.851 115.700 -0.042 0.000 2.374 146 S HA -0.219 4.267 4.470 0.026 0.000 0.227 146 S C 1.634 176.214 174.600 -0.033 0.000 1.037 146 S CA 2.231 60.398 58.200 -0.056 0.000 1.024 146 S CB -0.472 62.697 63.200 -0.052 0.000 0.861 146 S HN 0.799 nan 8.310 nan 0.000 0.456 147 E N 0.451 120.636 120.200 -0.025 0.000 2.085 147 E HA -0.128 4.237 4.350 0.026 0.000 0.194 147 E C 2.166 178.753 176.600 -0.021 0.000 0.994 147 E CA 1.475 57.864 56.400 -0.018 0.000 0.801 147 E CB -0.290 29.396 29.700 -0.023 0.000 0.743 147 E HN 0.522 nan 8.360 nan 0.000 0.453 148 L N 0.888 122.080 121.223 -0.051 0.000 2.017 148 L HA -0.206 4.149 4.340 0.026 0.000 0.208 148 L C 2.395 179.291 176.870 0.045 0.000 1.073 148 L CA 1.333 56.119 54.840 -0.090 0.000 0.745 148 L CB -0.376 41.579 42.059 -0.173 0.000 0.894 148 L HN 0.052 nan 8.230 nan 0.000 0.432 149 K N 0.089 120.531 120.400 0.070 0.000 2.057 149 K HA -0.185 4.151 4.320 0.026 0.000 0.207 149 K C 1.971 178.743 176.600 0.286 0.000 1.049 149 K CA 1.409 57.820 56.287 0.207 0.000 0.931 149 K CB -0.139 32.350 32.500 -0.019 0.000 0.714 149 K HN 0.377 nan 8.250 nan 0.000 0.440 150 E N 0.766 121.046 120.200 0.132 0.000 2.110 150 E HA -0.155 4.210 4.350 0.026 0.000 0.193 150 E C 1.774 178.463 176.600 0.149 0.000 0.988 150 E CA 0.917 57.393 56.400 0.127 0.000 0.804 150 E CB -0.067 29.668 29.700 0.057 0.000 0.745 150 E HN 0.247 nan 8.360 nan 0.000 0.458 151 N N 0.430 119.208 118.700 0.129 0.000 2.223 151 N HA -0.150 4.605 4.740 0.026 0.000 0.185 151 N C 1.427 177.067 175.510 0.216 0.000 1.016 151 N CA 0.739 53.862 53.050 0.121 0.000 0.863 151 N CB -0.310 38.207 38.487 0.050 0.000 0.983 151 N HN 0.168 nan 8.380 nan 0.000 0.429 152 F N 0.970 121.001 119.950 0.135 0.000 2.146 152 F HA 0.020 4.561 4.527 0.023 0.000 0.298 152 F C 1.933 177.878 175.800 0.243 0.000 1.096 152 F CA 0.930 59.056 58.000 0.211 0.000 1.275 152 F CB -0.034 39.100 39.000 0.224 0.000 1.008 152 F HN -0.063 nan 8.300 nan 0.000 0.480 153 I N 0.345 121.011 120.570 0.161 0.000 2.315 153 I HA -0.266 3.919 4.170 0.026 0.000 0.248 153 I C 2.426 178.535 176.117 -0.014 0.000 1.117 153 I CA 1.183 62.504 61.300 0.035 0.000 1.404 153 I CB -0.428 37.686 38.000 0.191 0.000 1.071 153 I HN 0.097 nan 8.210 nan 0.000 0.419 154 R N -0.022 120.513 120.500 0.058 0.000 2.075 154 R HA -0.181 4.175 4.340 0.026 0.000 0.232 154 R C 2.351 178.686 176.300 0.059 0.000 1.126 154 R CA 1.554 57.687 56.100 0.055 0.000 0.963 154 R CB -0.576 29.772 30.300 0.080 0.000 0.858 154 R HN 0.254 nan 8.270 nan 0.000 0.435 155 F N 1.787 121.694 119.950 -0.072 0.000 2.171 155 F HA -0.140 4.406 4.527 0.032 0.000 0.300 155 F C 2.158 177.891 175.800 -0.111 0.000 1.090 155 F CA 1.295 59.252 58.000 -0.073 0.000 1.293 155 F CB -0.213 38.764 39.000 -0.038 0.000 1.013 155 F HN -0.155 nan 8.300 nan 0.000 0.486 156 S N 0.504 116.023 115.700 -0.303 0.000 2.356 156 S HA -0.189 4.296 4.470 0.026 0.000 0.223 156 S C 1.931 176.393 174.600 -0.229 0.000 1.032 156 S CA 1.489 59.465 58.200 -0.373 0.000 1.005 156 S CB -0.307 62.626 63.200 -0.444 0.000 0.867 156 S HN 0.386 nan 8.310 nan 0.000 0.449 157 K N 1.500 121.813 120.400 -0.146 0.000 2.057 157 K HA -0.089 4.246 4.320 0.026 0.000 0.207 157 K C 2.511 179.052 176.600 -0.098 0.000 1.049 157 K CA 1.553 57.791 56.287 -0.082 0.000 0.931 157 K CB -0.394 32.084 32.500 -0.037 0.000 0.714 157 K HN 0.467 nan 8.250 nan 0.000 0.440 158 S N 0.765 116.390 115.700 -0.125 0.000 2.465 158 S HA -0.114 4.372 4.470 0.026 0.000 0.241 158 S C 1.552 176.035 174.600 -0.195 0.000 1.000 158 S CA 0.909 59.032 58.200 -0.129 0.000 0.964 158 S CB -0.066 63.078 63.200 -0.094 0.000 0.763 158 S HN 0.117 nan 8.310 nan 0.000 0.512 159 L N 1.112 122.181 121.223 -0.258 0.000 2.628 159 L HA 0.464 4.820 4.340 0.026 0.000 0.229 159 L C 1.633 178.457 176.870 -0.076 0.000 1.137 159 L CA 0.754 55.456 54.840 -0.230 0.000 0.909 159 L CB -0.099 41.791 42.059 -0.282 0.000 1.137 159 L HN 0.562 nan 8.230 nan 0.000 0.470 160 G N -0.496 108.269 108.800 -0.059 0.000 2.141 160 G HA2 -0.230 3.746 3.960 0.026 0.000 0.231 160 G HA3 -0.230 3.746 3.960 0.026 0.000 0.231 160 G C 0.178 175.086 174.900 0.014 0.000 0.984 160 G CA -0.090 45.002 45.100 -0.012 0.000 0.660 160 G HN 0.197 nan 8.290 nan 0.000 0.525 161 L N 2.518 123.741 121.223 -0.001 0.000 2.262 161 L HA 0.425 4.781 4.340 0.026 0.000 0.288 161 L C -1.441 175.440 176.870 0.017 0.000 1.035 161 L CA -2.132 52.692 54.840 -0.027 0.000 0.820 161 L CB 1.506 43.525 42.059 -0.067 0.000 1.204 161 L HN -0.006 nan 8.230 nan 0.000 0.424 162 P HA 0.087 nan 4.420 nan 0.000 0.274 162 P C 0.154 177.514 177.300 0.100 0.000 1.256 162 P CA -0.381 62.778 63.100 0.099 0.000 0.795 162 P CB 1.138 32.917 31.700 0.132 0.000 1.038 163 E N 0.348 120.586 120.200 0.064 0.000 2.209 163 E HA -0.176 4.190 4.350 0.026 0.000 0.196 163 E C 1.492 178.110 176.600 0.031 0.000 0.993 163 E CA 1.027 57.462 56.400 0.059 0.000 0.819 163 E CB -0.238 29.502 29.700 0.067 0.000 0.745 163 E HN 0.532 nan 8.360 nan 0.000 0.477 164 N N 0.318 119.007 118.700 -0.019 0.000 2.571 164 N HA -0.149 4.607 4.740 0.026 0.000 0.189 164 N C 0.721 176.077 175.510 -0.257 0.000 1.154 164 N CA 0.769 53.745 53.050 -0.122 0.000 0.907 164 N CB -0.080 38.307 38.487 -0.166 0.000 0.977 164 N HN 0.282 nan 8.380 nan 0.000 0.449 165 H N 0.076 119.129 119.070 -0.028 0.000 2.505 165 H HA 0.404 4.976 4.556 0.026 0.000 0.286 165 H C -0.135 175.149 175.328 -0.075 0.000 1.072 165 H CA -0.163 55.850 56.048 -0.059 0.000 1.141 165 H CB 0.798 30.514 29.762 -0.078 0.000 1.550 165 H HN 0.205 nan 8.280 nan 0.000 0.547 166 I N 1.520 122.094 120.570 0.006 0.000 2.498 166 I HA 0.256 4.442 4.170 0.026 0.000 0.290 166 I C -0.205 175.856 176.117 -0.094 0.000 1.032 166 I CA -1.154 60.118 61.300 -0.047 0.000 1.073 166 I CB 2.495 40.476 38.000 -0.033 0.000 1.251 166 I HN -0.219 nan 8.210 nan 0.000 0.426 167 V N 2.008 121.809 119.914 -0.190 0.000 3.001 167 V HA 0.631 4.766 4.120 0.026 0.000 0.314 167 V C -1.344 174.508 176.094 -0.403 0.000 1.099 167 V CA -0.748 61.459 62.300 -0.156 0.000 0.989 167 V CB 2.256 34.063 31.823 -0.028 0.000 1.040 167 V HN 0.507 nan 8.190 nan 0.000 0.434 168 F N 2.229 122.234 119.950 0.092 0.000 2.434 168 F HA 0.630 5.172 4.527 0.025 0.000 0.367 168 F C -2.263 173.574 175.800 0.061 0.000 1.093 168 F CA -2.000 56.041 58.000 0.070 0.000 1.085 168 F CB 1.558 40.596 39.000 0.062 0.000 1.322 168 F HN 0.360 nan 8.300 nan 0.000 0.452 169 P HA -0.048 nan 4.420 nan 0.000 0.263 169 P C -0.411 176.970 177.300 0.134 0.000 1.175 169 P CA 0.017 63.200 63.100 0.139 0.000 0.761 169 P CB 0.552 32.338 31.700 0.143 0.000 0.794 170 V N 6.666 126.644 119.914 0.107 0.000 2.508 170 V HA 0.117 4.252 4.120 0.026 0.000 0.281 170 V C -1.875 174.257 176.094 0.062 0.000 1.041 170 V CA -1.380 60.967 62.300 0.078 0.000 1.016 170 V CB 0.406 32.265 31.823 0.060 0.000 0.984 170 V HN 0.557 nan 8.190 nan 0.000 0.478 171 P HA 0.210 nan 4.420 nan 0.000 0.263 171 P C -0.393 176.912 177.300 0.009 0.000 1.195 171 P CA 0.326 63.431 63.100 0.008 0.000 0.762 171 P CB 0.303 31.986 31.700 -0.028 0.000 0.799 172 I N -0.610 119.970 120.570 0.017 0.000 3.108 172 I HA 0.545 4.731 4.170 0.026 0.000 0.312 172 I C 0.061 176.185 176.117 0.013 0.000 1.095 172 I CA -0.749 60.563 61.300 0.020 0.000 1.000 172 I CB 2.303 40.325 38.000 0.037 0.000 1.229 172 I HN -0.017 nan 8.210 nan 0.000 0.454 173 D N 0.545 120.953 120.400 0.014 0.000 2.423 173 D HA 0.080 4.735 4.640 0.026 0.000 0.212 173 D C 0.131 176.448 176.300 0.029 0.000 1.060 173 D CA 0.559 54.567 54.000 0.014 0.000 0.872 173 D CB 0.431 41.234 40.800 0.005 0.000 1.012 173 D HN 0.575 nan 8.370 nan 0.000 0.503 174 Q N -0.228 119.590 119.800 0.030 0.000 2.327 174 Q HA 0.202 4.558 4.340 0.026 0.000 0.254 174 Q C 0.742 176.766 176.000 0.040 0.000 0.952 174 Q CA -0.182 55.641 55.803 0.033 0.000 0.884 174 Q CB 1.702 30.457 28.738 0.027 0.000 1.224 174 Q HN 0.162 nan 8.270 nan 0.000 0.422 175 c N 0.112 118.739 118.600 0.044 0.000 5.693 175 c HA -0.251 4.335 4.570 0.026 0.000 0.320 175 c C 1.639 175.745 174.090 0.027 0.000 2.336 175 c CA 1.194 57.547 56.329 0.040 0.000 2.130 175 c CB -2.569 39.945 42.510 0.007 0.000 3.084 175 c HN 0.967 nan 8.230 nan 0.000 0.345 176 I N -1.831 118.777 120.570 0.063 0.000 3.783 176 I HA 0.192 4.378 4.170 0.026 0.000 0.310 176 I C 1.017 177.224 176.117 0.150 0.000 1.274 176 I CA 1.032 62.388 61.300 0.093 0.000 1.294 176 I CB -0.440 37.677 38.000 0.196 0.000 1.051 176 I HN 0.146 nan 8.210 nan 0.000 0.435 177 D N 2.630 123.112 120.400 0.138 0.000 2.325 177 D HA 0.250 4.905 4.640 0.026 0.000 0.234 177 D C 1.220 177.565 176.300 0.075 0.000 1.122 177 D CA 0.961 55.044 54.000 0.138 0.000 0.850 177 D CB 0.308 41.166 40.800 0.097 0.000 0.921 177 D HN 0.562 nan 8.370 nan 0.000 0.513 178 G N 0.000 108.838 108.800 0.063 0.000 5.446 178 G HA2 0.000 3.976 3.960 0.026 0.000 0.244 178 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 178 G CA 0.000 45.140 45.100 0.067 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925