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 5tsw_1_D DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW SNRRANALLA NGVELRDNQL VVPIEGLFLI DATA SEQUENCE YSQVLFKGQG CPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPCQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.003 0.000 1.055 9 S CA 0.000 58.200 58.200 0.001 0.000 1.107 9 S CB 0.000 63.200 63.200 0.001 0.000 0.593 10 D N -0.760 119.642 120.400 0.003 0.000 2.514 10 D HA 0.285 nan 4.640 nan 0.000 0.225 10 D C -0.640 175.665 176.300 0.008 0.000 1.159 10 D CA 0.434 54.437 54.000 0.005 0.000 0.823 10 D CB 0.601 41.403 40.800 0.002 0.000 1.097 10 D HN 0.344 8.714 8.370 0.000 0.000 0.519 11 K N 0.772 121.176 120.400 0.007 0.000 2.451 11 K HA 0.050 nan 4.320 nan 0.000 0.280 11 K C -2.642 173.976 176.600 0.031 0.000 1.020 11 K CA -1.960 54.333 56.287 0.009 0.000 1.008 11 K CB 0.622 33.123 32.500 0.002 0.000 0.917 11 K HN -0.300 7.953 8.250 0.004 0.000 0.478 12 P HA -0.149 nan 4.420 nan 0.000 0.265 12 P C -2.433 174.929 177.300 0.103 0.000 1.222 12 P CA 0.293 63.450 63.100 0.095 0.000 0.767 12 P CB 0.145 31.955 31.700 0.183 0.000 0.801 13 V N 5.337 125.291 119.914 0.067 0.000 3.012 13 V HA 0.892 nan 4.120 nan 0.000 0.307 13 V C -2.913 173.194 176.094 0.022 0.000 1.166 13 V CA -1.913 60.423 62.300 0.061 0.000 0.974 13 V CB 4.665 36.525 31.823 0.061 0.000 1.040 13 V HN -0.035 8.185 8.190 0.049 0.000 0.428 14 A N 6.474 129.294 122.820 0.001 0.000 2.547 14 A HA 0.780 nan 4.320 nan 0.000 0.297 14 A C -3.267 174.302 177.584 -0.027 0.000 1.056 14 A CA -0.368 51.636 52.037 -0.055 0.000 0.688 14 A CB 3.305 22.194 19.000 -0.185 0.000 1.282 14 A HN 0.419 8.584 8.150 0.025 0.000 0.400 15 H N 2.960 121.979 119.070 -0.086 0.000 3.093 15 H HA 0.399 nan 4.556 nan 0.000 0.311 15 H C -1.916 173.417 175.328 0.009 0.000 1.294 15 H CA -0.194 55.840 56.048 -0.024 0.000 1.628 15 H CB 1.857 31.672 29.762 0.089 0.000 1.874 15 H HN 0.717 8.934 8.280 0.065 0.102 0.574 16 V N 2.791 122.600 119.914 -0.175 0.000 2.713 16 V HA 0.844 nan 4.120 nan 0.000 0.307 16 V C -2.333 173.863 176.094 0.170 0.000 1.052 16 V CA -2.998 59.317 62.300 0.024 0.000 0.967 16 V CB 2.251 34.092 31.823 0.029 0.000 1.019 16 V HN 0.828 8.712 8.190 -0.355 0.092 0.459 17 V N -3.493 116.624 119.914 0.338 0.000 3.019 17 V HA 0.887 nan 4.120 nan 0.000 0.317 17 V C -1.403 174.905 176.094 0.358 0.000 1.094 17 V CA -3.727 58.826 62.300 0.421 0.000 1.000 17 V CB 3.659 35.659 31.823 0.295 0.000 1.060 17 V HN 0.734 9.089 8.190 0.275 0.000 0.443 18 A N 0.609 123.515 122.820 0.144 0.000 2.450 18 A HA 0.017 nan 4.320 nan 0.000 0.255 18 A C -1.219 176.260 177.584 -0.175 0.000 1.096 18 A CA -0.064 51.816 52.037 -0.262 0.000 0.778 18 A CB 0.169 18.892 19.000 -0.462 0.000 1.031 18 A HN -0.233 8.049 8.150 0.219 0.000 0.494 19 N N 4.053 122.599 118.700 -0.256 0.000 2.416 19 N HA 0.087 nan 4.740 nan 0.000 0.265 19 N C 0.072 175.481 175.510 -0.168 0.000 1.195 19 N CA -3.033 49.933 53.050 -0.140 0.000 0.943 19 N CB 0.822 39.233 38.487 -0.126 0.000 1.115 19 N HN 0.134 8.310 8.380 -0.341 0.000 0.481 20 P HA -0.073 nan 4.420 nan 0.000 0.242 20 P C -0.633 176.834 177.300 0.279 0.000 1.198 20 P CA 1.243 64.567 63.100 0.374 0.000 0.756 20 P CB -0.444 31.413 31.700 0.261 0.000 0.911 21 Q N -0.697 119.172 119.800 0.116 0.000 2.373 21 Q HA -0.061 nan 4.340 nan 0.000 0.210 21 Q C 0.083 176.123 176.000 0.067 0.000 0.913 21 Q CA -0.269 55.583 55.803 0.081 0.000 0.911 21 Q CB 1.089 29.845 28.738 0.030 0.000 1.040 21 Q HN -0.081 8.401 8.270 0.034 -0.191 0.521 22 A N 1.277 124.079 122.820 -0.029 0.000 2.580 22 A HA -0.173 nan 4.320 nan 0.000 0.244 22 A C -1.245 176.385 177.584 0.076 0.000 1.045 22 A CA 0.811 52.794 52.037 -0.089 0.000 0.761 22 A CB 0.322 19.105 19.000 -0.362 0.000 0.962 22 A HN -0.525 7.452 8.150 -0.106 0.110 0.512 23 E N 3.890 124.116 120.200 0.044 0.000 1.858 23 E HA -0.119 nan 4.350 nan 0.000 0.278 23 E C 0.661 177.310 176.600 0.081 0.000 1.172 23 E CA -1.039 55.401 56.400 0.068 0.000 1.127 23 E CB -2.168 27.546 29.700 0.023 0.000 1.084 23 E HN 0.549 8.910 8.360 0.002 0.000 0.455 24 G N 1.644 110.567 108.800 0.204 0.000 2.314 24 G HA2 -0.361 nan 3.960 nan 0.000 0.292 24 G HA3 -0.361 nan 3.960 nan 0.000 0.292 24 G C -1.381 173.582 174.900 0.106 0.000 1.059 24 G CA 0.275 45.487 45.100 0.187 0.000 0.982 24 G HN 0.269 8.743 8.290 0.364 0.034 0.505 25 Q N -1.487 118.333 119.800 0.034 0.000 2.391 25 Q HA 0.066 nan 4.340 nan 0.000 0.279 25 Q C -2.225 173.571 176.000 -0.341 0.000 1.028 25 Q CA -0.951 54.785 55.803 -0.112 0.000 0.836 25 Q CB 2.929 31.602 28.738 -0.108 0.000 1.414 25 Q HN -0.515 7.782 8.270 0.044 0.000 0.397 26 L N 1.548 122.559 121.223 -0.354 0.000 2.295 26 L HA 0.132 nan 4.340 nan 0.000 0.288 26 L C -1.057 175.452 176.870 -0.601 0.000 1.079 26 L CA -0.577 53.900 54.840 -0.606 0.000 0.830 26 L CB 0.536 42.245 42.059 -0.583 0.000 1.200 26 L HN 0.124 8.216 8.230 -0.230 0.000 0.438 27 Q N 7.595 127.008 119.800 -0.645 0.000 2.394 27 Q HA 0.243 nan 4.340 nan 0.000 0.261 27 Q C -0.917 174.873 176.000 -0.350 0.000 1.023 27 Q CA -1.716 53.846 55.803 -0.402 0.000 0.720 27 Q CB 1.953 30.522 28.738 -0.281 0.000 1.241 27 Q HN 0.073 7.882 8.270 -0.768 0.000 0.483 28 W N 6.728 127.984 121.300 -0.074 0.000 2.210 28 W HA -0.046 nan 4.660 nan 0.000 0.330 28 W C -0.544 175.963 176.519 -0.019 0.000 1.334 28 W CA 0.503 57.834 57.345 -0.024 0.000 1.227 28 W CB 0.686 30.178 29.460 0.054 0.000 1.178 28 W HN 0.617 9.071 8.180 -0.143 -0.360 0.560 29 S N 1.547 117.400 115.700 0.256 0.000 2.569 29 S HA 0.340 nan 4.470 nan 0.000 0.280 29 S C -0.339 174.347 174.600 0.144 0.000 1.111 29 S CA -2.726 55.560 58.200 0.144 0.000 0.887 29 S CB 1.678 64.927 63.200 0.081 0.000 1.095 29 S HN 0.744 9.156 8.310 0.338 0.101 0.476 30 N N 3.534 122.294 118.700 0.100 0.000 2.210 30 N HA 0.132 nan 4.740 nan 0.000 0.203 30 N C 0.488 176.044 175.510 0.077 0.000 1.175 30 N CA 0.694 53.798 53.050 0.089 0.000 0.894 30 N CB 0.880 39.403 38.487 0.060 0.000 1.041 30 N HN 0.601 9.030 8.380 0.082 0.000 0.506 31 R N 0.823 121.363 120.500 0.067 0.000 4.680 31 R HA 0.135 nan 4.340 nan 0.000 0.222 31 R C -0.656 175.680 176.300 0.061 0.000 1.803 31 R CA -0.477 55.656 56.100 0.055 0.000 1.560 31 R CB -2.119 28.206 30.300 0.042 0.000 1.412 31 R HN -0.508 7.803 8.270 0.068 0.000 0.815 32 R N -0.040 120.505 120.500 0.075 0.000 2.764 32 R HA 0.102 nan 4.340 nan 0.000 0.270 32 R C -2.119 174.229 176.300 0.081 0.000 1.014 32 R CA -1.003 55.146 56.100 0.081 0.000 0.904 32 R CB 2.627 32.989 30.300 0.104 0.000 1.236 32 R HN -0.536 7.712 8.270 0.081 0.070 0.466 33 A N 0.521 123.384 122.820 0.072 0.000 2.520 33 A HA -0.147 nan 4.320 nan 0.000 0.235 33 A C -0.263 177.361 177.584 0.066 0.000 1.065 33 A CA 0.424 52.495 52.037 0.058 0.000 0.764 33 A CB 0.057 19.086 19.000 0.048 0.000 1.002 33 A HN 0.247 8.439 8.150 0.070 0.000 0.502 34 N N -3.198 115.522 118.700 0.034 0.000 2.727 34 N HA -0.378 nan 4.740 nan 0.000 0.249 34 N C -1.793 173.736 175.510 0.031 0.000 1.048 34 N CA 1.245 54.293 53.050 -0.003 0.000 0.714 34 N CB -1.391 37.080 38.487 -0.026 0.000 0.959 34 N HN 0.144 8.539 8.380 0.024 0.000 0.544 35 A N -3.392 119.482 122.820 0.089 0.000 2.365 35 A HA 0.491 nan 4.320 nan 0.000 0.318 35 A C -1.786 175.862 177.584 0.106 0.000 1.091 35 A CA -0.650 51.494 52.037 0.179 0.000 0.763 35 A CB 3.175 22.279 19.000 0.174 0.000 1.248 35 A HN -0.398 7.782 8.150 0.066 0.009 0.442 36 L N 0.890 122.191 121.223 0.130 0.000 2.371 36 L HA 0.487 nan 4.340 nan 0.000 0.262 36 L C -1.641 175.265 176.870 0.059 0.000 1.006 36 L CA -0.857 54.029 54.840 0.077 0.000 0.818 36 L CB 4.178 46.280 42.059 0.071 0.000 1.354 36 L HN 0.332 8.691 8.230 0.215 0.000 0.415 37 L N 1.501 122.743 121.223 0.030 0.000 3.096 37 L HA 0.345 nan 4.340 nan 0.000 0.242 37 L C -2.091 174.785 176.870 0.009 0.000 0.957 37 L CA 0.643 55.486 54.840 0.005 0.000 1.141 37 L CB 1.217 43.277 42.059 0.001 0.000 1.584 37 L HN 0.181 8.429 8.230 0.030 0.000 0.570 38 A N 4.391 127.217 122.820 0.010 0.000 2.583 38 A HA 0.422 nan 4.320 nan 0.000 0.289 38 A C -1.940 175.654 177.584 0.017 0.000 1.151 38 A CA -0.385 51.660 52.037 0.014 0.000 0.695 38 A CB 3.449 22.459 19.000 0.017 0.000 1.290 38 A HN 1.041 9.092 8.150 0.009 0.104 0.419 39 N N -1.072 117.638 118.700 0.017 0.000 2.667 39 N HA -0.318 nan 4.740 nan 0.000 0.263 39 N C -0.224 175.302 175.510 0.026 0.000 1.038 39 N CA 1.160 54.223 53.050 0.021 0.000 0.749 39 N CB -1.981 36.521 38.487 0.025 0.000 0.892 39 N HN 0.496 8.885 8.380 0.014 0.000 0.546 40 G N -6.390 102.420 108.800 0.017 0.000 2.383 40 G HA2 -0.502 nan 3.960 nan 0.000 0.229 40 G HA3 -0.502 nan 3.960 nan 0.000 0.229 40 G C -0.309 174.592 174.900 0.000 0.000 1.089 40 G CA 0.033 45.141 45.100 0.014 0.000 0.640 40 G HN 0.064 8.361 8.290 0.012 0.000 0.510 41 V N 3.500 123.412 119.914 -0.003 0.000 2.599 41 V HA -0.181 nan 4.120 nan 0.000 0.300 41 V C -0.392 175.677 176.094 -0.041 0.000 1.034 41 V CA 1.172 63.449 62.300 -0.038 0.000 1.115 41 V CB -0.279 31.510 31.823 -0.055 0.000 0.934 41 V HN -0.621 7.500 8.190 0.011 0.076 0.485 42 E N 5.599 125.766 120.200 -0.055 0.000 2.312 42 E HA 0.327 nan 4.350 nan 0.000 0.267 42 E C -1.699 174.873 176.600 -0.047 0.000 0.894 42 E CA -2.528 53.848 56.400 -0.039 0.000 0.773 42 E CB 3.922 33.606 29.700 -0.027 0.000 1.241 42 E HN -0.293 8.023 8.360 -0.072 0.000 0.432 43 L N 2.265 123.476 121.223 -0.021 0.000 2.287 43 L HA 0.271 nan 4.340 nan 0.000 0.280 43 L C -0.580 176.297 176.870 0.012 0.000 1.055 43 L CA -0.170 54.669 54.840 -0.001 0.000 0.863 43 L CB 0.368 42.442 42.059 0.025 0.000 1.245 43 L HN 0.430 8.653 8.230 -0.012 0.000 0.432 44 R N 5.484 125.989 120.500 0.009 0.000 1.802 44 R HA 0.054 nan 4.340 nan 0.000 0.149 44 R C 0.141 176.457 176.300 0.027 0.000 1.595 44 R CA 0.302 56.409 56.100 0.011 0.000 1.574 44 R CB 0.805 31.105 30.300 0.000 0.000 0.923 44 R HN 0.531 8.801 8.270 0.001 0.000 0.524 45 D N -0.562 119.855 120.400 0.029 0.000 2.767 45 D HA 0.098 nan 4.640 nan 0.000 0.241 45 D C -0.419 175.918 176.300 0.062 0.000 1.187 45 D CA -0.428 53.592 54.000 0.034 0.000 0.999 45 D CB -1.804 39.008 40.800 0.020 0.000 1.042 45 D HN 0.221 8.604 8.370 0.021 0.000 0.510 46 N N -0.959 117.797 118.700 0.094 0.000 2.782 46 N HA -0.427 nan 4.740 nan 0.000 0.251 46 N C -1.912 173.751 175.510 0.256 0.000 1.101 46 N CA 1.437 54.597 53.050 0.183 0.000 0.764 46 N CB -0.114 38.453 38.487 0.134 0.000 1.122 46 N HN -0.298 8.061 8.380 0.078 0.068 0.561 47 Q N -5.950 113.940 119.800 0.150 0.000 2.421 47 Q HA 0.458 nan 4.340 nan 0.000 0.280 47 Q C -1.685 174.341 176.000 0.042 0.000 1.085 47 Q CA -1.966 53.913 55.803 0.127 0.000 0.807 47 Q CB 3.512 32.292 28.738 0.071 0.000 1.405 47 Q HN -0.694 7.598 8.270 0.103 0.040 0.419 48 L N 1.006 122.222 121.223 -0.011 0.000 2.326 48 L HA 0.569 nan 4.340 nan 0.000 0.278 48 L C -1.176 175.611 176.870 -0.139 0.000 1.092 48 L CA -0.405 54.343 54.840 -0.154 0.000 0.810 48 L CB 1.026 42.846 42.059 -0.397 0.000 1.153 48 L HN 0.095 8.377 8.230 0.086 0.000 0.439 49 V N 3.443 123.278 119.914 -0.131 0.000 2.357 49 V HA 0.392 nan 4.120 nan 0.000 0.284 49 V C -0.260 175.744 176.094 -0.150 0.000 1.018 49 V CA -1.291 60.938 62.300 -0.118 0.000 0.841 49 V CB 0.291 32.072 31.823 -0.070 0.000 0.991 49 V HN 0.479 8.594 8.190 -0.124 0.000 0.437 50 V N 8.066 127.860 119.914 -0.201 0.000 2.479 50 V HA 0.187 nan 4.120 nan 0.000 0.281 50 V C -0.848 175.189 176.094 -0.094 0.000 1.031 50 V CA -1.308 60.844 62.300 -0.247 0.000 1.038 50 V CB -0.331 31.235 31.823 -0.428 0.000 0.981 50 V HN 0.439 8.510 8.190 -0.198 0.000 0.478 51 P HA 0.020 nan 4.420 nan 0.000 0.240 51 P C -1.644 175.698 177.300 0.070 0.000 1.190 51 P CA 1.218 64.334 63.100 0.028 0.000 0.781 51 P CB 0.482 32.204 31.700 0.036 0.000 0.931 52 I N -4.344 116.312 120.570 0.145 0.000 3.102 52 I HA 0.122 nan 4.170 nan 0.000 0.310 52 I C -1.915 174.347 176.117 0.242 0.000 1.246 52 I CA -2.516 58.883 61.300 0.164 0.000 0.979 52 I CB 2.986 41.073 38.000 0.144 0.000 1.267 52 I HN -0.973 7.309 8.210 0.190 0.042 0.451 53 E N 2.520 122.818 120.200 0.163 0.000 2.373 53 E HA 0.074 nan 4.350 nan 0.000 0.267 53 E C -0.983 175.729 176.600 0.187 0.000 1.032 53 E CA 0.167 56.668 56.400 0.168 0.000 0.889 53 E CB 0.651 30.404 29.700 0.088 0.000 0.984 53 E HN 0.125 8.550 8.360 0.108 0.000 0.425 54 G N 3.038 111.983 108.800 0.241 0.000 2.337 54 G HA2 0.053 nan 3.960 nan 0.000 0.298 54 G HA3 0.053 nan 3.960 nan 0.000 0.298 54 G C -2.904 172.001 174.900 0.010 0.000 1.335 54 G CA -0.325 44.778 45.100 0.006 0.000 0.875 54 G HN 0.641 9.116 8.290 0.308 0.000 0.579 55 L N 0.868 121.969 121.223 -0.203 0.000 2.305 55 L HA 0.701 nan 4.340 nan 0.000 0.281 55 L C -1.167 175.555 176.870 -0.246 0.000 1.085 55 L CA -0.202 54.593 54.840 -0.074 0.000 0.813 55 L CB 0.888 42.903 42.059 -0.074 0.000 1.157 55 L HN 0.277 8.345 8.230 -0.269 0.000 0.436 56 F N 2.458 122.461 119.950 0.089 0.000 2.561 56 F HA 0.543 nan 4.527 nan 0.000 0.313 56 F C -1.599 174.286 175.800 0.143 0.000 1.126 56 F CA -1.534 56.523 58.000 0.094 0.000 0.918 56 F CB 3.693 42.737 39.000 0.073 0.000 1.199 56 F HN 0.823 9.241 8.300 0.383 0.112 0.444 57 L N 3.807 125.214 121.223 0.308 0.000 2.313 57 L HA 0.593 nan 4.340 nan 0.000 0.282 57 L C -1.875 175.207 176.870 0.354 0.000 1.092 57 L CA -0.278 54.744 54.840 0.303 0.000 0.831 57 L CB 0.708 42.920 42.059 0.255 0.000 1.159 57 L HN 0.645 9.028 8.230 0.254 0.000 0.442 58 I N 6.082 126.862 120.570 0.350 0.000 2.603 58 I HA 0.839 nan 4.170 nan 0.000 0.300 58 I C -1.990 174.298 176.117 0.286 0.000 1.017 58 I CA -1.260 60.154 61.300 0.190 0.000 1.098 58 I CB 2.264 40.334 38.000 0.116 0.000 1.279 58 I HN 0.863 9.310 8.210 0.395 0.000 0.437 59 Y N 1.018 121.407 120.300 0.148 0.000 2.656 59 Y HA 0.791 nan 4.550 nan 0.000 0.334 59 Y C -2.830 173.111 175.900 0.069 0.000 1.179 59 Y CA -1.960 56.193 58.100 0.088 0.000 1.050 59 Y CB 2.774 41.370 38.460 0.226 0.000 1.308 59 Y HN 0.599 8.646 8.280 -0.389 0.000 0.456 60 S N -1.267 114.386 115.700 -0.078 0.000 2.565 60 S HA 0.468 nan 4.470 nan 0.000 0.274 60 S C -2.754 171.671 174.600 -0.292 0.000 1.144 60 S CA -0.204 57.935 58.200 -0.101 0.000 0.849 60 S CB 2.826 65.991 63.200 -0.060 0.000 1.103 60 S HN 0.703 8.709 8.310 -0.356 0.090 0.455 61 Q N 3.268 122.813 119.800 -0.426 0.000 2.340 61 Q HA 0.842 nan 4.340 nan 0.000 0.276 61 Q C -2.706 173.044 176.000 -0.416 0.000 1.048 61 Q CA -0.862 54.679 55.803 -0.438 0.000 0.832 61 Q CB 4.519 32.893 28.738 -0.607 0.000 1.373 61 Q HN 0.187 8.176 8.270 -0.468 0.000 0.409 62 V N -0.644 119.023 119.914 -0.412 0.000 3.078 62 V HA 0.691 nan 4.120 nan 0.000 0.311 62 V C -3.195 172.683 176.094 -0.361 0.000 1.138 62 V CA -2.365 59.639 62.300 -0.492 0.000 1.007 62 V CB 3.675 34.981 31.823 -0.862 0.000 1.045 62 V HN 0.431 8.442 8.190 -0.299 0.000 0.432 63 L N 0.811 121.817 121.223 -0.362 0.000 2.381 63 L HA 0.906 nan 4.340 nan 0.000 0.274 63 L C -2.356 174.360 176.870 -0.256 0.000 0.988 63 L CA -1.342 53.413 54.840 -0.143 0.000 0.824 63 L CB 3.226 45.305 42.059 0.032 0.000 1.263 63 L HN 0.085 8.069 8.230 -0.409 0.000 0.410 64 F N 6.080 126.120 119.950 0.150 0.000 2.432 64 F HA 0.809 nan 4.527 nan 0.000 0.329 64 F C -1.448 174.352 175.800 0.001 0.000 1.076 64 F CA -1.215 56.880 58.000 0.157 0.000 1.018 64 F CB 3.290 42.467 39.000 0.296 0.000 1.201 64 F HN 0.881 9.275 8.300 0.338 0.109 0.489 65 K N 1.071 121.370 120.400 -0.168 0.000 2.562 65 K HA 0.611 nan 4.320 nan 0.000 0.267 65 K C -1.861 174.055 176.600 -1.140 0.000 0.938 65 K CA -0.830 54.941 56.287 -0.859 0.000 0.840 65 K CB 4.154 36.232 32.500 -0.703 0.000 1.390 65 K HN 0.616 8.778 8.250 0.021 0.101 0.428 66 G N 1.782 109.493 108.800 -1.816 0.000 2.608 66 G HA2 0.281 nan 3.960 nan 0.000 0.291 66 G HA3 0.281 nan 3.960 nan 0.000 0.291 66 G C -3.313 171.007 174.900 -0.966 0.000 1.425 66 G CA 0.339 44.738 45.100 -1.168 0.000 0.787 66 G HN 0.109 7.119 8.290 -2.132 0.000 0.484 67 Q N -1.304 118.278 119.800 -0.363 0.000 2.320 67 Q HA 0.553 nan 4.340 nan 0.000 0.268 67 Q C -0.646 175.374 176.000 0.033 0.000 1.023 67 Q CA -1.816 53.889 55.803 -0.163 0.000 0.744 67 Q CB 0.904 29.570 28.738 -0.120 0.000 1.246 67 Q HN 0.235 8.390 8.270 -0.191 0.000 0.462 68 G N 2.318 111.208 108.800 0.149 0.000 2.764 68 G HA2 -0.389 nan 3.960 nan 0.000 0.686 68 G HA3 -0.389 nan 3.960 nan 0.000 0.686 68 G C -1.101 173.949 174.900 0.250 0.000 1.258 68 G CA -0.687 44.518 45.100 0.175 0.000 0.846 68 G HN -0.266 8.136 8.290 0.186 0.000 0.596 69 C N 3.729 123.150 119.300 0.202 0.000 2.125 69 C HA 0.280 nan 4.460 nan 0.000 0.355 69 C C -0.997 174.063 174.990 0.116 0.000 1.047 69 C CA -2.853 56.269 59.018 0.175 0.000 1.501 69 C CB -0.963 26.834 27.740 0.094 0.000 1.783 69 C HN 0.193 8.517 8.230 0.157 0.000 0.455 70 P HA -0.235 nan 4.420 nan 0.000 0.188 70 P C -1.516 175.804 177.300 0.034 0.000 1.353 70 P CA 1.193 64.338 63.100 0.074 0.000 1.027 70 P CB -1.466 30.288 31.700 0.090 0.000 1.709 71 S N 0.261 115.970 115.700 0.014 0.000 3.330 71 S HA -0.349 nan 4.470 nan 0.000 0.630 71 S C -0.966 173.577 174.600 -0.094 0.000 2.776 71 S CA 1.256 59.425 58.200 -0.052 0.000 3.494 71 S CB -0.849 62.318 63.200 -0.054 0.000 0.291 71 S HN 0.141 8.430 8.310 0.032 0.041 1.451 72 T N -2.848 111.592 114.554 -0.190 0.000 0.541 72 T HA -0.270 nan 4.350 nan 0.000 0.774 72 T C -1.094 173.475 174.700 -0.218 0.000 0.992 72 T CA 1.114 63.088 62.100 -0.209 0.000 4.077 72 T CB 0.150 68.988 68.868 -0.050 0.000 2.303 72 T HN -0.043 8.087 8.240 -0.184 0.000 0.398 73 H N 0.467 119.515 119.070 -0.037 0.000 2.685 73 H HA 0.227 nan 4.556 nan 0.000 0.307 73 H C -0.713 174.566 175.328 -0.081 0.000 1.017 73 H CA -0.695 55.309 56.048 -0.073 0.000 1.237 73 H CB 1.223 30.939 29.762 -0.076 0.000 1.409 73 H HN 0.112 8.349 8.280 -0.071 0.000 0.488 74 V N 5.411 125.333 119.914 0.012 0.000 2.607 74 V HA 0.073 nan 4.120 nan 0.000 0.289 74 V C -1.195 174.809 176.094 -0.151 0.000 1.053 74 V CA -0.595 61.664 62.300 -0.067 0.000 0.996 74 V CB 0.757 32.493 31.823 -0.144 0.000 0.995 74 V HN 0.461 8.653 8.190 0.004 0.000 0.476 75 L N 2.653 123.799 121.223 -0.129 0.000 2.356 75 L HA 0.519 nan 4.340 nan 0.000 0.277 75 L C -0.944 175.805 176.870 -0.202 0.000 0.996 75 L CA -1.365 53.379 54.840 -0.160 0.000 0.822 75 L CB 2.042 44.044 42.059 -0.096 0.000 1.256 75 L HN -0.017 8.165 8.230 -0.079 0.000 0.413 76 L N 3.535 124.569 121.223 -0.314 0.000 2.282 76 L HA 0.476 nan 4.340 nan 0.000 0.288 76 L C -0.806 175.907 176.870 -0.263 0.000 1.033 76 L CA -1.847 52.690 54.840 -0.506 0.000 0.807 76 L CB 0.133 41.592 42.059 -1.000 0.000 1.209 76 L HN 0.731 8.668 8.230 -0.309 0.108 0.423 77 T N 0.417 114.903 114.554 -0.114 0.000 2.930 77 T HA 0.717 nan 4.350 nan 0.000 0.290 77 T C -1.741 173.121 174.700 0.269 0.000 1.052 77 T CA -2.232 59.907 62.100 0.065 0.000 1.017 77 T CB 2.952 71.847 68.868 0.044 0.000 1.137 77 T HN 0.765 9.287 8.240 -0.125 -0.357 0.511 78 H N 0.990 120.131 119.070 0.119 0.000 3.042 78 H HA 0.536 nan 4.556 nan 0.000 0.345 78 H C -2.617 172.729 175.328 0.030 0.000 1.052 78 H CA -0.863 55.254 56.048 0.115 0.000 1.311 78 H CB 3.252 33.104 29.762 0.150 0.000 1.810 78 H HN 0.038 8.438 8.280 0.200 0.000 0.505 79 T N 2.251 116.645 114.554 -0.267 0.000 2.923 79 T HA 0.710 nan 4.350 nan 0.000 0.311 79 T C -2.403 172.066 174.700 -0.384 0.000 1.183 79 T CA -1.328 60.601 62.100 -0.286 0.000 1.020 79 T CB 3.035 71.828 68.868 -0.126 0.000 1.165 79 T HN 0.829 8.957 8.240 -0.186 0.000 0.482 80 I N 3.371 123.736 120.570 -0.342 0.000 2.355 80 I HA 0.565 nan 4.170 nan 0.000 0.288 80 I C -1.404 174.568 176.117 -0.241 0.000 0.999 80 I CA -1.268 59.834 61.300 -0.330 0.000 1.163 80 I CB 1.726 39.538 38.000 -0.313 0.000 1.316 80 I HN 0.970 8.904 8.210 -0.278 0.109 0.454 81 S N 7.431 123.010 115.700 -0.201 0.000 2.578 81 S HA 0.773 nan 4.470 nan 0.000 0.301 81 S C -1.959 172.549 174.600 -0.153 0.000 1.091 81 S CA -1.288 56.817 58.200 -0.159 0.000 1.032 81 S CB 2.421 65.555 63.200 -0.110 0.000 1.064 81 S HN 0.529 8.610 8.310 -0.204 0.107 0.508 82 R N 2.124 122.535 120.500 -0.150 0.000 2.532 82 R HA 0.777 nan 4.340 nan 0.000 0.295 82 R C -1.774 174.475 176.300 -0.086 0.000 0.968 82 R CA -1.082 54.937 56.100 -0.134 0.000 0.916 82 R CB 2.606 32.814 30.300 -0.153 0.000 1.124 82 R HN 0.948 9.023 8.270 -0.143 0.109 0.463 83 I N 5.258 125.784 120.570 -0.073 0.000 2.563 83 I HA 0.261 nan 4.170 nan 0.000 0.276 83 I C -1.894 174.193 176.117 -0.049 0.000 1.074 83 I CA -1.019 60.250 61.300 -0.051 0.000 1.124 83 I CB 1.427 39.402 38.000 -0.042 0.000 1.225 83 I HN 0.407 8.567 8.210 -0.084 0.000 0.482 84 A N 6.472 129.268 122.820 -0.039 0.000 2.346 84 A HA 0.393 nan 4.320 nan 0.000 0.255 84 A C 1.156 178.726 177.584 -0.023 0.000 1.113 84 A CA 0.085 52.104 52.037 -0.031 0.000 0.798 84 A CB 0.499 19.488 19.000 -0.018 0.000 1.073 84 A HN 0.167 8.296 8.150 -0.036 0.000 0.502 85 V N -1.857 118.047 119.914 -0.017 0.000 0.643 85 V HA -0.419 nan 4.120 nan 0.000 0.092 85 V C 0.532 176.617 176.094 -0.015 0.000 1.388 85 V CA 2.534 64.827 62.300 -0.012 0.000 3.247 85 V CB -0.405 31.413 31.823 -0.008 0.000 0.496 85 V HN 0.249 8.604 8.190 -0.017 -0.175 0.497 86 S N -0.548 115.143 115.700 -0.016 0.000 2.586 86 S HA -0.004 nan 4.470 nan 0.000 0.187 86 S C -1.733 172.859 174.600 -0.013 0.000 0.635 86 S CA 0.341 58.532 58.200 -0.016 0.000 0.799 86 S CB 0.126 63.319 63.200 -0.012 0.000 1.394 86 S HN -0.073 8.200 8.310 -0.015 0.028 0.467 87 Y N -0.903 119.388 120.300 -0.016 0.000 2.837 87 Y HA -0.367 nan 4.550 nan 0.000 0.059 87 Y C -2.313 173.580 175.900 -0.012 0.000 2.038 87 Y CA 0.369 58.461 58.100 -0.013 0.000 1.146 87 Y CB -2.229 36.225 38.460 -0.010 0.000 1.814 87 Y HN 0.117 8.386 8.280 -0.020 0.000 0.301 88 Q N 3.060 122.851 119.800 -0.014 0.000 2.013 88 Q HA 0.070 nan 4.340 nan 0.000 0.158 88 Q C -0.824 175.169 176.000 -0.012 0.000 0.517 88 Q CA 0.642 56.438 55.803 -0.012 0.000 0.753 88 Q CB 1.398 30.128 28.738 -0.012 0.000 1.005 88 Q HN 0.053 8.313 8.270 -0.017 0.000 0.393 89 T N -0.493 114.051 114.554 -0.016 0.000 2.942 89 T HA 0.184 nan 4.350 nan 0.000 0.327 89 T C -2.127 172.559 174.700 -0.024 0.000 1.360 89 T CA -0.110 61.980 62.100 -0.016 0.000 1.055 89 T CB 1.611 70.472 68.868 -0.012 0.000 1.261 89 T HN -0.299 7.930 8.240 -0.019 0.000 0.485 90 K N 4.811 125.196 120.400 -0.025 0.000 2.262 90 K HA 0.219 nan 4.320 nan 0.000 0.282 90 K C -1.488 175.090 176.600 -0.037 0.000 1.066 90 K CA -0.824 55.443 56.287 -0.035 0.000 0.901 90 K CB 0.701 33.182 32.500 -0.031 0.000 1.089 90 K HN 0.100 8.338 8.250 -0.020 0.000 0.476 91 V N 7.182 127.066 119.914 -0.049 0.000 2.588 91 V HA 0.378 nan 4.120 nan 0.000 0.304 91 V C -2.280 173.770 176.094 -0.073 0.000 1.042 91 V CA -2.085 60.186 62.300 -0.047 0.000 0.877 91 V CB 4.020 35.823 31.823 -0.033 0.000 0.996 91 V HN 0.654 8.808 8.190 -0.060 0.000 0.425 92 N N 7.529 126.192 118.700 -0.061 0.000 2.475 92 N HA 0.223 nan 4.740 nan 0.000 0.267 92 N C -0.307 175.149 175.510 -0.091 0.000 1.169 92 N CA 1.169 54.171 53.050 -0.081 0.000 0.947 92 N CB 0.348 38.804 38.487 -0.052 0.000 1.061 92 N HN 0.536 8.892 8.380 -0.041 0.000 0.466 93 L N 3.918 125.035 121.223 -0.176 0.000 2.286 93 L HA 0.114 nan 4.340 nan 0.000 0.203 93 L C -0.192 176.672 176.870 -0.010 0.000 1.068 93 L CA 1.717 56.417 54.840 -0.233 0.000 0.811 93 L CB 0.943 42.495 42.059 -0.846 0.000 0.989 93 L HN 1.089 9.078 8.230 -0.211 0.115 0.467 94 L N -4.892 116.292 121.223 -0.064 0.000 2.445 94 L HA 0.414 nan 4.340 nan 0.000 0.262 94 L C -1.985 174.845 176.870 -0.067 0.000 0.974 94 L CA -0.529 54.311 54.840 -0.001 0.000 0.822 94 L CB 4.241 46.312 42.059 0.021 0.000 1.339 94 L HN -0.529 7.612 8.230 -0.149 0.000 0.409 95 S N 1.504 117.189 115.700 -0.025 0.000 2.537 95 S HA 0.810 nan 4.470 nan 0.000 0.270 95 S C -2.071 172.538 174.600 0.014 0.000 1.142 95 S CA -0.370 57.811 58.200 -0.033 0.000 0.870 95 S CB 2.089 65.275 63.200 -0.022 0.000 1.112 95 S HN -0.051 8.267 8.310 0.013 0.000 0.466 96 A N 4.212 127.055 122.820 0.038 0.000 2.587 96 A HA 0.507 nan 4.320 nan 0.000 0.293 96 A C -2.717 174.906 177.584 0.065 0.000 1.087 96 A CA -0.323 51.754 52.037 0.067 0.000 0.692 96 A CB 3.107 22.171 19.000 0.106 0.000 1.291 96 A HN 0.716 8.887 8.150 0.034 0.000 0.407 97 I N -1.259 119.335 120.570 0.039 0.000 2.647 97 I HA 0.600 nan 4.170 nan 0.000 0.295 97 I C -1.208 174.898 176.117 -0.019 0.000 1.078 97 I CA -0.901 60.400 61.300 0.002 0.000 1.048 97 I CB 2.955 40.945 38.000 -0.017 0.000 1.239 97 I HN 0.112 8.345 8.210 0.038 0.000 0.421 98 K N 4.431 124.788 120.400 -0.072 0.000 2.482 98 K HA 0.352 nan 4.320 nan 0.000 0.257 98 K C -2.095 174.390 176.600 -0.190 0.000 0.969 98 K CA -1.203 55.021 56.287 -0.104 0.000 0.842 98 K CB 4.273 36.729 32.500 -0.074 0.000 1.359 98 K HN 0.839 9.026 8.250 -0.105 0.000 0.441 99 S N 3.722 119.293 115.700 -0.215 0.000 2.745 99 S HA 0.415 nan 4.470 nan 0.000 0.283 99 S C -1.717 172.653 174.600 -0.383 0.000 1.170 99 S CA -2.102 55.928 58.200 -0.284 0.000 1.119 99 S CB 0.559 63.623 63.200 -0.225 0.000 1.035 99 S HN 0.103 8.306 8.310 -0.178 0.000 0.483 100 P HA 0.089 nan 4.420 nan 0.000 0.235 100 P C -1.225 175.621 177.300 -0.757 0.000 1.177 100 P CA 0.461 63.044 63.100 -0.861 0.000 0.785 100 P CB 0.598 31.227 31.700 -1.786 0.000 0.885 101 C N 0.796 119.760 119.300 -0.559 0.000 2.301 101 C HA 0.290 nan 4.460 nan 0.000 0.313 101 C C -0.063 174.687 174.990 -0.400 0.000 1.121 101 C CA -0.359 58.439 59.018 -0.367 0.000 1.507 101 C CB -1.023 26.613 27.740 -0.173 0.000 1.975 101 C HN 0.113 7.996 8.230 -0.517 0.036 0.425 102 Q N 4.666 124.268 119.800 -0.330 0.000 2.302 102 Q HA -0.141 nan 4.340 nan 0.000 0.202 102 Q C -1.181 174.658 176.000 -0.267 0.000 0.936 102 Q CA 0.760 56.352 55.803 -0.352 0.000 0.886 102 Q CB 0.633 29.242 28.738 -0.214 0.000 0.986 102 Q HN 0.623 8.737 8.270 -0.260 0.000 0.487 103 R N -2.000 118.439 120.500 -0.101 0.000 2.836 103 R HA 0.214 nan 4.340 nan 0.000 0.269 103 R C -2.180 174.184 176.300 0.107 0.000 1.010 103 R CA -0.215 55.908 56.100 0.038 0.000 0.930 103 R CB 1.622 31.924 30.300 0.004 0.000 1.218 103 R HN -0.354 7.852 8.270 -0.107 0.000 0.473 104 E N -0.739 119.527 120.200 0.110 0.000 2.642 104 E HA 0.018 nan 4.350 nan 0.000 0.374 104 E C -1.874 174.751 176.600 0.042 0.000 0.961 104 E CA -0.330 56.115 56.400 0.076 0.000 0.748 104 E CB 1.155 30.904 29.700 0.083 0.000 1.516 104 E HN -0.097 8.322 8.360 0.098 0.000 0.388 105 T N 0.249 114.823 114.554 0.034 0.000 2.925 105 T HA 0.533 nan 4.350 nan 0.000 0.285 105 T C -2.002 172.709 174.700 0.019 0.000 1.021 105 T CA -2.357 59.756 62.100 0.022 0.000 1.042 105 T CB 0.544 69.424 68.868 0.021 0.000 1.037 105 T HN -0.113 8.149 8.240 0.038 0.000 0.481 106 P HA 0.216 nan 4.420 nan 0.000 0.287 106 P C -1.056 176.250 177.300 0.011 0.000 1.270 106 P CA 0.062 63.168 63.100 0.010 0.000 0.844 106 P CB 0.584 32.287 31.700 0.005 0.000 1.068 107 E N 0.829 121.035 120.200 0.011 0.000 4.986 107 E HA -0.324 nan 4.350 nan 0.000 0.189 107 E C -0.258 176.350 176.600 0.012 0.000 1.463 107 E CA 0.199 56.605 56.400 0.010 0.000 2.419 107 E CB -1.318 28.387 29.700 0.008 0.000 2.049 107 E HN 0.193 8.559 8.360 0.011 0.000 0.476 108 G N -0.325 108.482 108.800 0.011 0.000 2.269 108 G HA2 -0.428 nan 3.960 nan 0.000 0.277 108 G HA3 -0.428 nan 3.960 nan 0.000 0.277 108 G C -0.397 174.511 174.900 0.015 0.000 1.008 108 G CA -0.232 44.876 45.100 0.012 0.000 0.774 108 G HN 0.261 8.556 8.290 0.009 0.000 0.511 109 A N -3.535 119.294 122.820 0.015 0.000 5.893 109 A HA -0.201 nan 4.320 nan 0.000 0.235 109 A C -1.542 176.055 177.584 0.021 0.000 2.342 109 A CA 0.207 52.254 52.037 0.016 0.000 0.703 109 A CB -0.308 18.702 19.000 0.017 0.000 0.914 109 A HN -0.228 7.885 8.150 0.013 0.046 0.339 110 E N -1.058 119.157 120.200 0.025 0.000 1.975 110 E HA 0.044 nan 4.350 nan 0.000 0.240 110 E C -2.238 174.383 176.600 0.035 0.000 1.652 110 E CA -0.589 55.831 56.400 0.032 0.000 0.996 110 E CB 0.616 30.336 29.700 0.032 0.000 1.487 110 E HN 0.006 8.379 8.360 0.023 0.000 0.533 111 A N -0.606 122.240 122.820 0.043 0.000 2.420 111 A HA 0.247 nan 4.320 nan 0.000 0.680 111 A C -1.694 175.919 177.584 0.049 0.000 0.159 111 A CA 1.252 53.313 52.037 0.040 0.000 0.078 111 A CB -1.115 17.899 19.000 0.025 0.000 3.939 111 A HN 1.062 9.239 8.150 0.045 0.000 0.543 112 K N 0.934 121.372 120.400 0.064 0.000 2.670 112 K HA 0.275 nan 4.320 nan 0.000 0.274 112 K C -2.959 173.695 176.600 0.090 0.000 1.068 112 K CA -1.910 54.426 56.287 0.081 0.000 0.967 112 K CB 0.615 33.175 32.500 0.099 0.000 1.297 112 K HN 0.025 8.315 8.250 0.066 0.000 0.477 113 P HA 0.252 nan 4.420 nan 0.000 0.271 113 P C -1.200 176.102 177.300 0.004 0.000 1.216 113 P CA -0.389 62.654 63.100 -0.096 0.000 0.771 113 P CB 0.266 31.916 31.700 -0.084 0.000 0.864 114 W N 1.468 122.683 121.300 -0.141 0.000 2.761 114 W HA 0.367 nan 4.660 nan 0.000 0.340 114 W C -2.944 173.426 176.519 -0.249 0.000 1.072 114 W CA -1.887 55.413 57.345 -0.075 0.000 1.215 114 W CB 1.746 31.176 29.460 -0.050 0.000 1.420 114 W HN 0.729 8.338 8.180 -0.775 0.106 0.519 115 Y N 0.306 120.862 120.300 0.426 0.000 2.425 115 Y HA 0.201 nan 4.550 nan 0.000 0.344 115 Y C -1.077 175.044 175.900 0.368 0.000 0.969 115 Y CA -1.143 57.150 58.100 0.323 0.000 1.052 115 Y CB 3.039 41.591 38.460 0.155 0.000 1.215 115 Y HN -0.066 8.584 8.280 0.616 0.000 0.451 116 E N 3.106 123.627 120.200 0.536 0.000 2.361 116 E HA 0.479 nan 4.350 nan 0.000 0.270 116 E C -2.669 174.156 176.600 0.375 0.000 0.911 116 E CA -2.888 53.745 56.400 0.388 0.000 0.818 116 E CB 2.892 32.784 29.700 0.319 0.000 1.332 116 E HN 0.262 8.952 8.360 0.551 0.000 0.402 117 P HA 0.798 nan 4.420 nan 0.000 0.280 117 P C -1.697 175.738 177.300 0.225 0.000 1.272 117 P CA -1.244 61.983 63.100 0.212 0.000 0.819 117 P CB 1.828 33.633 31.700 0.176 0.000 1.122 118 I N -2.222 118.460 120.570 0.186 0.000 2.586 118 I HA 0.107 nan 4.170 nan 0.000 0.288 118 I C -2.289 173.955 176.117 0.212 0.000 1.147 118 I CA -0.269 61.163 61.300 0.220 0.000 1.047 118 I CB 4.610 42.776 38.000 0.276 0.000 1.244 118 I HN -0.007 8.267 8.210 0.108 0.000 0.429 119 Y N 8.056 128.445 120.300 0.148 0.000 2.352 119 Y HA 0.693 nan 4.550 nan 0.000 0.339 119 Y C -1.956 174.050 175.900 0.177 0.000 0.992 119 Y CA -1.274 56.917 58.100 0.152 0.000 1.100 119 Y CB 1.778 40.324 38.460 0.143 0.000 1.192 119 Y HN 0.014 8.479 8.280 0.308 0.000 0.458 120 L N 7.718 128.676 121.223 -0.442 0.000 2.385 120 L HA 0.396 nan 4.340 nan 0.000 0.273 120 L C -1.949 174.790 176.870 -0.218 0.000 0.990 120 L CA -1.294 53.432 54.840 -0.190 0.000 0.821 120 L CB 3.807 45.769 42.059 -0.161 0.000 1.279 120 L HN 0.951 8.562 8.230 -0.863 0.101 0.412 121 G N 0.831 109.680 108.800 0.083 0.000 2.766 121 G HA2 0.492 nan 3.960 nan 0.000 0.297 121 G HA3 0.492 nan 3.960 nan 0.000 0.297 121 G C -2.003 173.058 174.900 0.268 0.000 1.431 121 G CA 0.242 45.485 45.100 0.238 0.000 1.042 121 G HN -0.246 8.122 8.290 0.129 0.000 0.542 122 G N -1.292 107.699 108.800 0.319 0.000 2.559 122 G HA2 0.076 nan 3.960 nan 0.000 0.291 122 G HA3 0.076 nan 3.960 nan 0.000 0.291 122 G C -3.223 171.803 174.900 0.209 0.000 1.424 122 G CA 0.503 45.749 45.100 0.242 0.000 0.786 122 G HN 0.108 8.613 8.290 0.359 0.000 0.485 123 V N 0.443 120.286 119.914 -0.118 0.000 2.417 123 V HA 0.703 nan 4.120 nan 0.000 0.291 123 V C -0.983 174.880 176.094 -0.384 0.000 1.024 123 V CA -0.723 61.533 62.300 -0.073 0.000 0.861 123 V CB 0.805 32.590 31.823 -0.064 0.000 0.985 123 V HN 0.171 8.185 8.190 -0.293 0.000 0.436 124 F N 6.083 126.107 119.950 0.123 0.000 2.599 124 F HA 0.352 nan 4.527 nan 0.000 0.311 124 F C -1.641 174.256 175.800 0.161 0.000 1.076 124 F CA -1.338 56.731 58.000 0.115 0.000 0.937 124 F CB 4.885 43.939 39.000 0.089 0.000 1.282 124 F HN 0.900 9.316 8.300 0.372 0.107 0.460 125 Q N 1.998 121.984 119.800 0.311 0.000 2.274 125 Q HA 0.503 nan 4.340 nan 0.000 0.256 125 Q C -1.320 174.833 176.000 0.254 0.000 0.927 125 Q CA -0.443 55.508 55.803 0.246 0.000 0.939 125 Q CB 0.344 29.171 28.738 0.148 0.000 1.201 125 Q HN 0.182 8.625 8.270 0.288 0.000 0.426 126 L N 8.062 129.460 121.223 0.293 0.000 2.354 126 L HA 0.452 nan 4.340 nan 0.000 0.264 126 L C -1.433 175.526 176.870 0.148 0.000 1.008 126 L CA -1.190 53.737 54.840 0.145 0.000 0.819 126 L CB 4.073 46.093 42.059 -0.065 0.000 1.339 126 L HN 0.938 9.420 8.230 0.420 0.000 0.420 127 E N 0.251 120.485 120.200 0.057 0.000 2.248 127 E HA 0.216 nan 4.350 nan 0.000 0.272 127 E C -1.403 175.212 176.600 0.025 0.000 1.008 127 E CA -1.950 54.482 56.400 0.054 0.000 0.856 127 E CB 2.030 31.748 29.700 0.030 0.000 1.120 127 E HN 0.042 8.730 8.360 0.017 -0.317 0.397 128 K N 3.410 123.836 120.400 0.043 0.000 2.437 128 K HA -0.570 nan 4.320 nan 0.000 0.277 128 K C 0.647 177.244 176.600 -0.006 0.000 1.073 128 K CA 1.643 57.945 56.287 0.026 0.000 1.105 128 K CB -0.578 31.944 32.500 0.036 0.000 0.881 128 K HN -0.107 8.389 8.250 0.057 -0.212 0.475 129 G N 6.968 115.749 108.800 -0.033 0.000 2.218 129 G HA2 -0.377 nan 3.960 nan 0.000 0.216 129 G HA3 -0.377 nan 3.960 nan 0.000 0.216 129 G C -0.591 174.274 174.900 -0.059 0.000 0.994 129 G CA -0.482 44.594 45.100 -0.039 0.000 0.637 129 G HN 1.007 9.158 8.290 -0.047 0.110 0.505 130 D N 2.987 123.340 120.400 -0.080 0.000 2.449 130 D HA -0.039 nan 4.640 nan 0.000 0.236 130 D C -0.523 175.710 176.300 -0.113 0.000 1.149 130 D CA 1.397 55.341 54.000 -0.093 0.000 0.878 130 D CB 0.285 41.020 40.800 -0.108 0.000 1.198 130 D HN -0.326 7.935 8.370 -0.079 0.061 0.446 131 R N -0.555 119.891 120.500 -0.090 0.000 2.532 131 R HA 0.809 nan 4.340 nan 0.000 0.295 131 R C -1.011 175.240 176.300 -0.081 0.000 0.968 131 R CA -1.631 54.423 56.100 -0.078 0.000 0.916 131 R CB 1.895 32.168 30.300 -0.046 0.000 1.124 131 R HN 0.670 8.780 8.270 -0.076 0.114 0.463 132 L N 2.607 123.796 121.223 -0.058 0.000 2.333 132 L HA 0.577 nan 4.340 nan 0.000 0.280 132 L C -1.556 175.375 176.870 0.101 0.000 1.004 132 L CA -1.046 53.797 54.840 0.005 0.000 0.820 132 L CB 2.318 44.383 42.059 0.010 0.000 1.247 132 L HN 0.804 8.896 8.230 -0.060 0.102 0.416 133 S N 2.994 118.690 115.700 -0.007 0.000 2.472 133 S HA 0.339 nan 4.470 nan 0.000 0.303 133 S C -2.198 172.209 174.600 -0.321 0.000 1.099 133 S CA -1.822 56.330 58.200 -0.081 0.000 1.077 133 S CB 2.178 65.339 63.200 -0.065 0.000 1.031 133 S HN 0.362 8.640 8.310 -0.053 0.000 0.487 134 A N 5.841 128.385 122.820 -0.460 0.000 2.410 134 A HA 0.579 nan 4.320 nan 0.000 0.289 134 A C -2.093 175.493 177.584 0.004 0.000 1.200 134 A CA -0.964 50.724 52.037 -0.583 0.000 0.751 134 A CB 1.667 19.740 19.000 -1.544 0.000 1.161 134 A HN 0.472 8.490 8.150 -0.221 0.000 0.459 135 E N 3.453 123.652 120.200 -0.002 0.000 2.343 135 E HA 0.620 nan 4.350 nan 0.000 0.270 135 E C -1.759 174.975 176.600 0.224 0.000 0.895 135 E CA -1.622 54.846 56.400 0.114 0.000 0.767 135 E CB 4.429 34.154 29.700 0.040 0.000 1.248 135 E HN 0.547 8.824 8.360 -0.138 0.000 0.440 136 I N -3.440 117.256 120.570 0.211 0.000 3.023 136 I HA 0.614 nan 4.170 nan 0.000 0.312 136 I C -0.895 175.332 176.117 0.184 0.000 1.056 136 I CA -2.438 59.033 61.300 0.285 0.000 1.033 136 I CB 3.169 41.401 38.000 0.387 0.000 1.233 136 I HN 0.063 8.352 8.210 0.132 0.000 0.462 137 N N 1.943 120.750 118.700 0.177 0.000 2.388 137 N HA -0.072 nan 4.740 nan 0.000 0.176 137 N C 0.015 175.598 175.510 0.123 0.000 1.062 137 N CA 0.838 53.952 53.050 0.106 0.000 0.895 137 N CB 1.066 39.588 38.487 0.058 0.000 1.018 137 N HN 0.258 8.763 8.380 0.209 0.000 0.456 138 R N -0.528 120.094 120.500 0.205 0.000 2.564 138 R HA 0.553 nan 4.340 nan 0.000 0.282 138 R C -1.475 175.010 176.300 0.308 0.000 1.573 138 R CA -3.682 52.564 56.100 0.244 0.000 1.588 138 R CB -0.960 29.571 30.300 0.385 0.000 1.154 138 R HN -0.043 8.386 8.270 0.265 0.000 0.606 139 P HA 0.017 nan 4.420 nan 0.000 0.242 139 P C -0.405 176.950 177.300 0.092 0.000 1.197 139 P CA 1.170 64.351 63.100 0.134 0.000 0.765 139 P CB -0.158 31.569 31.700 0.045 0.000 0.936 140 D N -3.517 116.884 120.400 0.002 0.000 2.355 140 D HA -0.156 nan 4.640 nan 0.000 0.218 140 D C 0.224 176.363 176.300 -0.269 0.000 1.004 140 D CA 1.446 55.348 54.000 -0.163 0.000 0.880 140 D CB -0.908 39.731 40.800 -0.268 0.000 0.911 140 D HN 0.471 8.776 8.370 0.012 0.072 0.528 141 Y N -1.972 118.417 120.300 0.150 0.000 2.444 141 Y HA 0.059 nan 4.550 nan 0.000 0.249 141 Y C -0.957 175.038 175.900 0.157 0.000 1.134 141 Y CA -0.788 57.417 58.100 0.174 0.000 1.261 141 Y CB 1.527 40.201 38.460 0.357 0.000 1.143 141 Y HN -0.311 7.930 8.280 0.229 0.177 0.523 142 L N 0.160 121.505 121.223 0.204 0.000 2.490 142 L HA -0.175 nan 4.340 nan 0.000 0.274 142 L C -0.323 176.482 176.870 -0.109 0.000 1.201 142 L CA 0.947 55.798 54.840 0.019 0.000 0.869 142 L CB 0.414 42.563 42.059 0.151 0.000 1.123 142 L HN -1.002 7.170 8.230 0.196 0.176 0.484 143 D N 5.282 125.607 120.400 -0.125 0.000 2.483 143 D HA 0.165 nan 4.640 nan 0.000 0.281 143 D C -0.946 175.290 176.300 -0.107 0.000 1.174 143 D CA -1.784 52.112 54.000 -0.172 0.000 0.938 143 D CB -0.779 39.989 40.800 -0.053 0.000 1.002 143 D HN 0.094 8.386 8.370 -0.129 0.000 0.501 144 F N -0.253 119.655 119.950 -0.069 0.000 2.750 144 F HA 0.352 nan 4.527 nan 0.000 0.297 144 F C -1.002 174.785 175.800 -0.020 0.000 1.138 144 F CA -2.384 55.584 58.000 -0.054 0.000 1.346 144 F CB -1.223 37.715 39.000 -0.103 0.000 0.965 144 F HN -0.624 7.132 8.300 -0.906 0.000 0.514 145 A N -0.695 122.015 122.820 -0.182 0.000 1.929 145 A HA -0.158 nan 4.320 nan 0.000 0.216 145 A C -0.439 177.151 177.584 0.011 0.000 1.176 145 A CA 1.924 53.887 52.037 -0.123 0.000 0.628 145 A CB 0.139 19.044 19.000 -0.158 0.000 0.816 145 A HN -0.590 7.523 8.150 -0.224 -0.097 0.444 146 E N -2.944 117.280 120.200 0.040 0.000 2.299 146 E HA 0.416 nan 4.350 nan 0.000 0.260 146 E C -1.989 174.673 176.600 0.103 0.000 0.944 146 E CA -1.859 54.579 56.400 0.063 0.000 0.815 146 E CB 2.098 31.826 29.700 0.045 0.000 1.252 146 E HN 0.081 8.462 8.360 0.034 0.000 0.418 147 S N 0.101 115.862 115.700 0.101 0.000 2.562 147 S HA -0.061 nan 4.470 nan 0.000 0.281 147 S C 1.183 175.873 174.600 0.150 0.000 1.333 147 S CA 1.843 60.119 58.200 0.127 0.000 1.052 147 S CB -0.206 63.053 63.200 0.099 0.000 0.884 147 S HN 0.251 8.608 8.310 0.079 0.000 0.506 148 G N 4.460 113.385 108.800 0.209 0.000 2.184 148 G HA2 -0.399 nan 3.960 nan 0.000 0.264 148 G HA3 -0.399 nan 3.960 nan 0.000 0.264 148 G C 0.137 175.265 174.900 0.381 0.000 0.975 148 G CA 0.785 46.048 45.100 0.271 0.000 0.642 148 G HN 0.526 8.951 8.290 0.225 0.000 0.536 149 Q N -1.356 118.615 119.800 0.285 0.000 2.269 149 Q HA -0.129 nan 4.340 nan 0.000 0.201 149 Q C -0.922 175.184 176.000 0.178 0.000 0.946 149 Q CA 1.207 57.145 55.803 0.225 0.000 0.877 149 Q CB 0.976 29.798 28.738 0.141 0.000 0.963 149 Q HN -0.237 8.120 8.270 0.240 0.057 0.472 150 V N -2.219 117.836 119.914 0.237 0.000 2.569 150 V HA 0.377 nan 4.120 nan 0.000 0.301 150 V C -1.891 174.451 176.094 0.414 0.000 1.044 150 V CA -1.268 61.120 62.300 0.147 0.000 0.874 150 V CB 1.172 33.015 31.823 0.033 0.000 1.002 150 V HN -0.664 7.712 8.190 0.311 0.000 0.424 151 Y N 1.514 122.049 120.300 0.393 0.000 2.638 151 Y HA 0.937 nan 4.550 nan 0.000 0.335 151 Y C -3.062 172.825 175.900 -0.022 0.000 1.155 151 Y CA -2.750 55.503 58.100 0.254 0.000 1.046 151 Y CB 2.938 41.435 38.460 0.060 0.000 1.303 151 Y HN 0.692 8.927 8.280 -0.074 0.000 0.460 152 F N 0.164 119.821 119.950 -0.489 0.000 2.604 152 F HA 0.595 nan 4.527 nan 0.000 0.316 152 F C -2.586 172.751 175.800 -0.771 0.000 1.136 152 F CA -1.507 55.971 58.000 -0.871 0.000 0.989 152 F CB 3.909 41.879 39.000 -1.717 0.000 1.258 152 F HN 0.629 8.801 8.300 -0.214 0.000 0.451 153 G N 4.145 112.297 108.800 -1.080 0.000 2.673 153 G HA2 0.764 nan 3.960 nan 0.000 0.292 153 G HA3 0.764 nan 3.960 nan 0.000 0.292 153 G C -3.413 170.904 174.900 -0.972 0.000 1.450 153 G CA -0.052 44.403 45.100 -1.075 0.000 0.837 153 G HN 0.233 7.969 8.290 -0.923 0.000 0.505 154 I N -5.085 115.223 120.570 -0.437 0.000 2.894 154 I HA 1.091 nan 4.170 nan 0.000 0.302 154 I C -2.686 173.505 176.117 0.124 0.000 1.188 154 I CA -2.160 59.069 61.300 -0.117 0.000 1.014 154 I CB 4.206 42.086 38.000 -0.200 0.000 1.242 154 I HN 0.484 8.492 8.210 -0.337 0.000 0.430 155 I N 1.224 121.956 120.570 0.269 0.000 2.649 155 I HA 0.467 nan 4.170 nan 0.000 0.289 155 I C -2.421 173.804 176.117 0.180 0.000 1.222 155 I CA -1.415 60.023 61.300 0.231 0.000 1.046 155 I CB 4.092 42.204 38.000 0.186 0.000 1.272 155 I HN 0.286 8.686 8.210 0.317 0.000 0.425 156 A N 8.370 131.217 122.820 0.044 0.000 2.454 156 A HA 0.340 nan 4.320 nan 0.000 0.260 156 A C -1.667 175.788 177.584 -0.214 0.000 1.106 156 A CA 0.308 52.115 52.037 -0.384 0.000 0.780 156 A CB 0.151 18.931 19.000 -0.365 0.000 1.044 156 A HN 0.020 8.240 8.150 0.117 0.000 0.498 157 L N 0.000 121.071 121.223 -0.254 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 157 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 157 L HN 0.000 7.994 8.230 -0.393 0.000 0.502