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 3k7s_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLACGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE H 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.046 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 3 R N 2.413 122.881 120.500 -0.053 0.000 2.358 3 R HA 0.465 4.803 4.340 -0.002 0.000 0.309 3 R C -0.186 176.235 176.300 0.201 0.000 1.026 3 R CA -0.808 55.324 56.100 0.053 0.000 0.909 3 R CB 1.619 31.927 30.300 0.015 0.000 1.153 3 R HN 0.352 nan 8.270 nan 0.000 0.515 4 R N 1.349 121.944 120.500 0.158 0.000 2.490 4 R HA 0.306 4.645 4.340 -0.002 0.000 0.280 4 R C -0.357 176.097 176.300 0.257 0.000 1.077 4 R CA -0.303 55.903 56.100 0.177 0.000 1.065 4 R CB 1.216 31.578 30.300 0.104 0.000 1.003 4 R HN 0.192 nan 8.270 nan 0.000 0.470 5 V N 2.584 122.654 119.914 0.260 0.000 2.419 5 V HA 0.330 4.449 4.120 -0.002 0.000 0.287 5 V C -0.072 176.138 176.094 0.193 0.000 1.017 5 V CA -0.996 61.471 62.300 0.280 0.000 0.844 5 V CB 1.438 33.434 31.823 0.288 0.000 1.011 5 V HN 0.921 nan 8.190 nan 0.000 0.429 6 A N 6.433 129.352 122.820 0.166 0.000 2.409 6 A HA 0.778 5.096 4.320 -0.002 0.000 0.262 6 A C -0.330 177.326 177.584 0.120 0.000 1.113 6 A CA -0.044 52.067 52.037 0.124 0.000 0.790 6 A CB 0.113 19.169 19.000 0.093 0.000 1.046 6 A HN 0.788 nan 8.150 nan 0.000 0.496 7 I N 2.115 122.758 120.570 0.120 0.000 2.406 7 I HA 0.574 4.743 4.170 -0.002 0.000 0.290 7 I C 0.654 176.807 176.117 0.060 0.000 0.999 7 I CA -0.270 61.113 61.300 0.137 0.000 1.124 7 I CB 2.250 40.406 38.000 0.261 0.000 1.289 7 I HN 0.705 nan 8.210 nan 0.000 0.441 8 G N 3.026 111.867 108.800 0.068 0.000 2.591 8 G HA2 0.734 4.692 3.960 -0.002 0.000 0.306 8 G HA3 0.734 4.692 3.960 -0.002 0.000 0.306 8 G C -0.827 174.100 174.900 0.046 0.000 1.334 8 G CA -0.413 44.713 45.100 0.042 0.000 0.981 8 G HN 0.584 nan 8.290 nan 0.000 0.491 9 T N -1.372 113.147 114.554 -0.059 0.000 2.838 9 T HA 0.746 5.094 4.350 -0.002 0.000 0.292 9 T C -0.660 173.918 174.700 -0.204 0.000 1.113 9 T CA -0.587 61.482 62.100 -0.051 0.000 1.008 9 T CB 2.413 71.302 68.868 0.035 0.000 1.259 9 T HN 0.609 nan 8.240 nan 0.000 0.520 10 D N -0.935 119.416 120.400 -0.081 0.000 2.589 10 D HA 0.227 4.865 4.640 -0.002 0.000 0.268 10 D C 1.571 177.842 176.300 -0.049 0.000 1.182 10 D CA -0.368 53.593 54.000 -0.066 0.000 1.087 10 D CB -0.281 40.576 40.800 0.095 0.000 1.186 10 D HN 0.819 nan 8.370 nan 0.000 0.620 11 H N -1.320 117.751 119.070 0.002 0.000 2.326 11 H HA 0.018 4.573 4.556 -0.002 0.000 0.301 11 H C -1.175 174.203 175.328 0.083 0.000 1.081 11 H CA 1.341 57.401 56.048 0.020 0.000 1.334 11 H CB -2.450 27.308 29.762 -0.007 0.000 1.385 11 H HN 0.270 nan 8.280 nan 0.000 0.504 12 P HA -0.018 nan 4.420 nan 0.000 0.218 12 P C 1.273 178.574 177.300 0.000 0.000 1.149 12 P CA 1.916 64.967 63.100 -0.083 0.000 0.817 12 P CB -0.163 31.439 31.700 -0.163 0.000 0.785 13 A N -1.675 121.140 122.820 -0.008 0.000 2.251 13 A HA 0.058 4.376 4.320 -0.002 0.000 0.209 13 A C 1.773 179.413 177.584 0.093 0.000 1.187 13 A CA -0.229 51.824 52.037 0.026 0.000 0.823 13 A CB -1.487 17.514 19.000 0.002 0.000 0.846 13 A HN 0.070 nan 8.150 nan 0.000 0.486 14 F N 1.393 121.345 119.950 0.004 0.000 2.126 14 F HA -0.149 4.376 4.527 -0.002 0.000 0.299 14 F C 2.309 178.196 175.800 0.145 0.000 1.096 14 F CA 1.314 59.342 58.000 0.047 0.000 1.255 14 F CB -0.307 38.691 39.000 -0.004 0.000 0.997 14 F HN 0.257 nan 8.300 nan 0.000 0.479 15 A N 0.763 123.617 122.820 0.058 0.000 2.024 15 A HA -0.122 4.196 4.320 -0.002 0.000 0.220 15 A C 1.960 179.451 177.584 -0.156 0.000 1.164 15 A CA 1.722 53.726 52.037 -0.055 0.000 0.643 15 A CB -1.413 17.610 19.000 0.037 0.000 0.806 15 A HN 0.674 nan 8.150 nan 0.000 0.451 16 I N -3.492 117.004 120.570 -0.123 0.000 3.914 16 I HA 0.172 4.341 4.170 -0.002 0.000 0.333 16 I C 1.644 177.617 176.117 -0.240 0.000 1.449 16 I CA 0.211 61.408 61.300 -0.171 0.000 1.135 16 I CB -0.379 37.574 38.000 -0.079 0.000 1.073 16 I HN 0.419 nan 8.210 nan 0.000 0.401 17 H N 1.028 119.886 119.070 -0.354 0.000 2.421 17 H HA -0.053 4.502 4.556 -0.003 0.000 0.298 17 H C 1.079 176.136 175.328 -0.451 0.000 1.087 17 H CA 1.453 57.276 56.048 -0.375 0.000 1.330 17 H CB -0.127 29.352 29.762 -0.471 0.000 1.388 17 H HN 0.428 nan 8.280 nan 0.000 0.526 18 E N 1.293 120.835 120.200 -1.095 0.000 2.150 18 E HA -0.100 4.248 4.350 -0.002 0.000 0.193 18 E C 1.989 178.251 176.600 -0.564 0.000 0.985 18 E CA 0.278 56.202 56.400 -0.793 0.000 0.814 18 E CB -0.182 29.094 29.700 -0.707 0.000 0.752 18 E HN 0.670 nan 8.360 nan 0.000 0.466 19 N N 0.920 119.277 118.700 -0.573 0.000 2.043 19 N HA -0.146 4.593 4.740 -0.002 0.000 0.193 19 N C 2.183 177.042 175.510 -1.085 0.000 1.037 19 N CA 1.006 53.554 53.050 -0.835 0.000 0.851 19 N CB -0.248 37.869 38.487 -0.617 0.000 1.027 19 N HN 0.140 nan 8.380 nan 0.000 0.422 20 L N 1.203 122.087 121.223 -0.565 0.000 2.042 20 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 20 L C 2.385 179.132 176.870 -0.205 0.000 1.076 20 L CA 1.024 55.697 54.840 -0.278 0.000 0.749 20 L CB -0.540 41.473 42.059 -0.077 0.000 0.893 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 I N -0.347 120.091 120.570 -0.221 0.000 2.163 21 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 21 I C 2.557 178.597 176.117 -0.127 0.000 1.085 21 I CA 1.254 62.477 61.300 -0.129 0.000 1.347 21 I CB -0.267 37.636 38.000 -0.162 0.000 1.044 21 I HN 0.210 nan 8.210 nan 0.000 0.408 22 L N 0.032 121.109 121.223 -0.243 0.000 2.017 22 L HA -0.249 4.089 4.340 -0.002 0.000 0.208 22 L C 2.456 179.323 176.870 -0.005 0.000 1.073 22 L CA 1.968 56.711 54.840 -0.162 0.000 0.745 22 L CB -0.671 41.238 42.059 -0.249 0.000 0.894 22 L HN 0.134 nan 8.230 nan 0.000 0.432 23 Y N -1.124 119.146 120.300 -0.049 0.000 2.224 23 Y HA -0.142 4.406 4.550 -0.003 0.000 0.289 23 Y C 2.615 178.481 175.900 -0.056 0.000 1.146 23 Y CA 0.923 58.992 58.100 -0.052 0.000 1.182 23 Y CB -1.488 36.933 38.460 -0.064 0.000 0.983 23 Y HN -0.001 nan 8.280 nan 0.000 0.524 24 V N 0.412 120.384 119.914 0.096 0.000 2.255 24 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 24 V C 2.251 178.396 176.094 0.086 0.000 1.051 24 V CA 2.167 64.492 62.300 0.041 0.000 1.018 24 V CB -0.618 31.245 31.823 0.066 0.000 0.641 24 V HN 0.338 nan 8.190 nan 0.000 0.445 25 K N -0.285 120.175 120.400 0.100 0.000 2.103 25 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 25 K C 2.086 178.760 176.600 0.124 0.000 1.048 25 K CA 1.657 58.017 56.287 0.121 0.000 0.930 25 K CB -0.228 32.316 32.500 0.073 0.000 0.716 25 K HN 0.554 nan 8.250 nan 0.000 0.444 26 E N 0.305 120.566 120.200 0.101 0.000 2.265 26 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 26 E C 1.871 178.518 176.600 0.078 0.000 0.996 26 E CA 0.784 57.236 56.400 0.088 0.000 0.832 26 E CB -0.052 29.704 29.700 0.094 0.000 0.756 26 E HN 0.343 nan 8.360 nan 0.000 0.491 27 A N 1.077 123.930 122.820 0.056 0.000 2.067 27 A HA 0.140 4.459 4.320 -0.002 0.000 0.219 27 A C 1.100 178.846 177.584 0.270 0.000 1.158 27 A CA 1.236 53.277 52.037 0.006 0.000 0.661 27 A CB 0.065 18.834 19.000 -0.384 0.000 0.801 27 A HN 0.297 nan 8.150 nan 0.000 0.452 28 G N -2.059 106.960 108.800 0.365 0.000 2.352 28 G HA2 0.266 4.225 3.960 -0.002 0.000 0.305 28 G HA3 0.266 4.225 3.960 -0.002 0.000 0.305 28 G C -0.573 174.470 174.900 0.238 0.000 1.537 28 G CA 0.055 45.345 45.100 0.317 0.000 0.959 28 G HN -0.117 nan 8.290 nan 0.000 0.668 29 D N 0.167 120.628 120.400 0.102 0.000 2.218 29 D HA -0.092 4.547 4.640 -0.002 0.000 0.204 29 D C 2.392 178.694 176.300 0.003 0.000 0.976 29 D CA 1.433 55.465 54.000 0.054 0.000 0.853 29 D CB 0.209 41.025 40.800 0.027 0.000 0.939 29 D HN 0.696 nan 8.370 nan 0.000 0.481 30 E N 0.408 120.543 120.200 -0.108 0.000 2.347 30 E HA -0.161 4.187 4.350 -0.002 0.000 0.196 30 E C 0.043 176.471 176.600 -0.286 0.000 1.008 30 E CA 0.227 56.478 56.400 -0.248 0.000 0.852 30 E CB -0.460 29.000 29.700 -0.400 0.000 0.783 30 E HN 0.177 nan 8.360 nan 0.000 0.505 31 F N 1.448 121.443 119.950 0.075 0.000 2.421 31 F HA 0.262 4.793 4.527 0.006 0.000 0.358 31 F C 0.052 175.902 175.800 0.084 0.000 1.115 31 F CA -0.759 57.300 58.000 0.097 0.000 1.160 31 F CB 1.530 40.586 39.000 0.093 0.000 1.123 31 F HN -0.311 nan 8.300 nan 0.000 0.508 32 V N 6.172 126.236 119.914 0.249 0.000 2.350 32 V HA 0.334 4.452 4.120 -0.002 0.000 0.285 32 V C -2.142 174.057 176.094 0.175 0.000 1.014 32 V CA -2.019 60.381 62.300 0.166 0.000 0.831 32 V CB 1.385 33.274 31.823 0.109 0.000 1.000 32 V HN 0.473 nan 8.190 nan 0.000 0.433 33 P HA 0.202 nan 4.420 nan 0.000 0.276 33 P C -0.720 176.667 177.300 0.145 0.000 1.235 33 P CA -0.018 63.171 63.100 0.148 0.000 0.772 33 P CB 1.420 33.190 31.700 0.116 0.000 0.871 34 V N 5.314 125.321 119.914 0.156 0.000 2.325 34 V HA 0.137 4.255 4.120 -0.002 0.000 0.280 34 V C -0.287 175.914 176.094 0.178 0.000 1.016 34 V CA -0.795 61.593 62.300 0.146 0.000 0.818 34 V CB 0.394 32.282 31.823 0.109 0.000 1.019 34 V HN 0.436 nan 8.190 nan 0.000 0.434 35 Y N 4.199 124.548 120.300 0.081 0.000 2.436 35 Y HA 0.261 4.809 4.550 -0.003 0.000 0.336 35 Y C 0.808 176.768 175.900 0.100 0.000 1.049 35 Y CA -0.311 57.844 58.100 0.091 0.000 1.294 35 Y CB 0.986 39.508 38.460 0.103 0.000 1.179 35 Y HN 0.659 nan 8.280 nan 0.000 0.520 36 C N 5.077 124.077 119.300 -0.500 0.000 3.386 36 C HA 0.434 4.893 4.460 -0.002 0.000 0.279 36 C C 1.258 176.028 174.990 -0.366 0.000 1.508 36 C CA -0.155 58.677 59.018 -0.311 0.000 1.801 36 C CB -0.801 26.896 27.740 -0.071 0.000 2.798 36 C HN 1.096 nan 8.230 nan 0.000 0.605 37 G N 2.082 110.182 108.800 -1.166 0.000 2.543 37 G HA2 0.520 4.479 3.960 -0.002 0.000 0.290 37 G HA3 0.520 4.479 3.960 -0.002 0.000 0.290 37 G C -2.481 172.156 174.900 -0.437 0.000 1.310 37 G CA -0.593 44.051 45.100 -0.760 0.000 1.025 37 G HN 0.113 nan 8.290 nan 0.000 0.502 38 P HA 0.176 nan 4.420 nan 0.000 0.270 38 P C -0.185 177.168 177.300 0.088 0.000 1.223 38 P CA -0.032 62.961 63.100 -0.178 0.000 0.785 38 P CB 1.332 32.809 31.700 -0.372 0.000 0.923 39 K N -0.434 119.986 120.400 0.034 0.000 2.379 39 K HA 0.094 4.413 4.320 -0.002 0.000 0.194 39 K C 0.978 177.528 176.600 -0.083 0.000 1.031 39 K CA 0.625 56.977 56.287 0.107 0.000 1.037 39 K CB 0.190 32.744 32.500 0.091 0.000 0.824 39 K HN 0.653 nan 8.250 nan 0.000 0.516 40 T N -4.490 109.748 114.554 -0.528 0.000 2.865 40 T HA 0.503 4.852 4.350 -0.002 0.000 0.294 40 T C 0.583 174.411 174.700 -1.454 0.000 1.119 40 T CA -0.737 60.886 62.100 -0.795 0.000 1.007 40 T CB 1.850 70.523 68.868 -0.326 0.000 1.225 40 T HN -0.107 nan 8.240 nan 0.000 0.515 41 A N -0.236 121.992 122.820 -0.986 0.000 2.235 41 A HA 0.225 4.544 4.320 -0.002 0.000 0.208 41 A C 0.766 178.199 177.584 -0.253 0.000 1.172 41 A CA 0.127 51.840 52.037 -0.539 0.000 0.786 41 A CB -0.934 18.026 19.000 -0.066 0.000 0.804 41 A HN 0.856 nan 8.150 nan 0.000 0.479 42 E N 0.871 120.911 120.200 -0.266 0.000 2.442 42 E HA 0.160 4.508 4.350 -0.002 0.000 0.262 42 E C 0.294 176.799 176.600 -0.158 0.000 1.004 42 E CA -0.125 56.175 56.400 -0.167 0.000 0.928 42 E CB 0.447 30.063 29.700 -0.140 0.000 0.937 42 E HN 0.294 nan 8.360 nan 0.000 0.446 43 S N 1.856 117.415 115.700 -0.234 0.000 2.563 43 S HA 0.140 4.609 4.470 -0.002 0.000 0.294 43 S C -0.193 174.302 174.600 -0.174 0.000 1.279 43 S CA -0.573 57.346 58.200 -0.469 0.000 1.069 43 S CB -0.076 62.805 63.200 -0.532 0.000 0.828 43 S HN 0.387 nan 8.310 nan 0.000 0.497 44 V N 1.896 121.816 119.914 0.010 0.000 3.156 44 V HA 0.704 4.822 4.120 -0.002 0.000 0.310 44 V C -1.291 174.949 176.094 0.243 0.000 1.234 44 V CA -1.179 61.222 62.300 0.168 0.000 1.065 44 V CB 1.919 33.927 31.823 0.309 0.000 1.088 44 V HN 0.645 nan 8.190 nan 0.000 0.451 45 D N 0.675 121.201 120.400 0.209 0.000 2.349 45 D HA 0.347 4.986 4.640 -0.002 0.000 0.232 45 D C 0.569 176.942 176.300 0.123 0.000 1.071 45 D CA -0.116 53.937 54.000 0.088 0.000 0.832 45 D CB 1.284 42.050 40.800 -0.058 0.000 1.086 45 D HN 0.813 nan 8.370 nan 0.000 0.504 46 Y N 2.525 122.944 120.300 0.199 0.000 2.181 46 Y HA -0.096 4.452 4.550 -0.003 0.000 0.284 46 Y C -1.117 174.877 175.900 0.156 0.000 1.179 46 Y CA 0.919 59.132 58.100 0.188 0.000 1.179 46 Y CB -2.013 36.505 38.460 0.096 0.000 0.973 46 Y HN 0.282 nan 8.280 nan 0.000 0.519 47 P HA -0.096 nan 4.420 nan 0.000 0.220 47 P C 0.917 178.171 177.300 -0.077 0.000 1.148 47 P CA 1.955 64.967 63.100 -0.147 0.000 0.803 47 P CB 0.040 31.568 31.700 -0.286 0.000 0.782 48 D N -1.349 118.976 120.400 -0.125 0.000 2.144 48 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 48 D C 1.628 177.721 176.300 -0.345 0.000 0.984 48 D CA 1.231 55.073 54.000 -0.264 0.000 0.834 48 D CB -0.612 39.954 40.800 -0.390 0.000 0.955 48 D HN 0.226 nan 8.370 nan 0.000 0.465 49 F N 1.056 121.002 119.950 -0.007 0.000 2.317 49 F HA 0.162 4.687 4.527 -0.003 0.000 0.293 49 F C 2.452 178.260 175.800 0.013 0.000 1.085 49 F CA 0.403 58.401 58.000 -0.003 0.000 1.390 49 F CB -0.537 38.468 39.000 0.009 0.000 1.077 49 F HN -0.124 nan 8.300 nan 0.000 0.517 50 A N -0.568 122.374 122.820 0.203 0.000 1.883 50 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 50 A C 2.394 180.017 177.584 0.065 0.000 1.186 50 A CA 2.230 54.348 52.037 0.135 0.000 0.624 50 A CB -1.304 17.793 19.000 0.163 0.000 0.822 50 A HN 0.326 nan 8.150 nan 0.000 0.444 51 S N -0.753 114.958 115.700 0.019 0.000 2.356 51 S HA -0.243 4.226 4.470 -0.002 0.000 0.223 51 S C 2.210 176.797 174.600 -0.023 0.000 1.032 51 S CA 1.785 59.975 58.200 -0.016 0.000 1.005 51 S CB -0.382 62.785 63.200 -0.055 0.000 0.867 51 S HN 0.613 nan 8.310 nan 0.000 0.449 52 R N 0.152 120.623 120.500 -0.049 0.000 2.094 52 R HA -0.088 4.250 4.340 -0.002 0.000 0.239 52 R C 2.139 178.439 176.300 0.001 0.000 1.137 52 R CA 2.186 58.259 56.100 -0.046 0.000 0.943 52 R CB -0.752 29.499 30.300 -0.082 0.000 0.850 52 R HN 0.381 nan 8.270 nan 0.000 0.433 53 V N 0.735 120.668 119.914 0.033 0.000 2.307 53 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 53 V C 2.439 178.560 176.094 0.045 0.000 1.045 53 V CA 1.905 64.235 62.300 0.049 0.000 1.024 53 V CB -0.836 31.030 31.823 0.071 0.000 0.651 53 V HN 0.603 nan 8.190 nan 0.000 0.449 54 A N -0.402 122.443 122.820 0.041 0.000 1.902 54 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 54 A C 2.197 179.795 177.584 0.023 0.000 1.181 54 A CA 1.699 53.758 52.037 0.037 0.000 0.623 54 A CB -0.435 18.586 19.000 0.035 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.443 55 E N -0.305 119.901 120.200 0.011 0.000 2.077 55 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 55 E C 2.076 178.679 176.600 0.006 0.000 0.989 55 E CA 1.387 57.788 56.400 0.003 0.000 0.800 55 E CB -0.456 29.238 29.700 -0.009 0.000 0.746 55 E HN 0.742 nan 8.360 nan 0.000 0.452 56 M N 0.188 119.795 119.600 0.012 0.000 2.080 56 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 56 M C 2.460 178.770 176.300 0.017 0.000 1.068 56 M CA 1.178 56.487 55.300 0.016 0.000 1.109 56 M CB -0.338 32.277 32.600 0.026 0.000 1.342 56 M HN -0.062 nan 8.290 nan 0.000 0.405 57 V N 0.357 120.286 119.914 0.026 0.000 2.295 57 V HA -0.263 3.855 4.120 -0.002 0.000 0.246 57 V C 2.642 178.736 176.094 0.000 0.000 1.049 57 V CA 2.043 64.354 62.300 0.019 0.000 1.024 57 V CB -1.260 30.590 31.823 0.046 0.000 0.648 57 V HN 0.536 nan 8.190 nan 0.000 0.447 58 A N 0.096 122.919 122.820 0.006 0.000 1.908 58 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 58 A C 2.205 179.785 177.584 -0.007 0.000 1.181 58 A CA 1.770 53.807 52.037 -0.001 0.000 0.627 58 A CB -0.453 18.549 19.000 0.004 0.000 0.818 58 A HN 0.549 nan 8.150 nan 0.000 0.445 59 R N -0.707 119.790 120.500 -0.005 0.000 2.363 59 R HA 0.100 4.439 4.340 -0.002 0.000 0.236 59 R C -0.193 176.101 176.300 -0.010 0.000 0.966 59 R CA 0.038 56.134 56.100 -0.007 0.000 1.100 59 R CB 0.178 30.475 30.300 -0.005 0.000 1.125 59 R HN 0.313 nan 8.270 nan 0.000 0.514 60 K N -0.264 120.126 120.400 -0.016 0.000 3.088 60 K HA -0.287 4.031 4.320 -0.002 0.000 0.273 60 K C 0.508 177.097 176.600 -0.018 0.000 1.111 60 K CA 1.065 57.336 56.287 -0.026 0.000 0.803 60 K CB -1.382 31.101 32.500 -0.029 0.000 1.226 60 K HN 0.489 nan 8.250 nan 0.000 0.485 61 E N 0.784 120.980 120.200 -0.006 0.000 2.158 61 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 61 E C 0.813 177.420 176.600 0.011 0.000 0.982 61 E CA 1.146 57.548 56.400 0.004 0.000 0.823 61 E CB 0.448 30.153 29.700 0.009 0.000 0.766 61 E HN 0.324 nan 8.360 nan 0.000 0.468 62 V N -2.444 117.477 119.914 0.012 0.000 3.078 62 V HA 0.302 4.420 4.120 -0.002 0.000 0.311 62 V C 0.602 176.682 176.094 -0.024 0.000 1.138 62 V CA -0.804 61.512 62.300 0.027 0.000 1.007 62 V CB 1.794 33.661 31.823 0.074 0.000 1.045 62 V HN 0.012 nan 8.190 nan 0.000 0.432 63 E N 0.608 120.770 120.200 -0.063 0.000 2.112 63 E HA 0.164 4.513 4.350 -0.002 0.000 0.190 63 E C -0.417 175.928 176.600 -0.425 0.000 0.979 63 E CA 0.857 57.068 56.400 -0.315 0.000 0.814 63 E CB 0.215 29.635 29.700 -0.467 0.000 0.762 63 E HN 0.658 nan 8.360 nan 0.000 0.460 64 F N -1.143 118.893 119.950 0.143 0.000 2.603 64 F HA 0.597 5.121 4.527 -0.004 0.000 0.317 64 F C 0.431 176.314 175.800 0.138 0.000 1.066 64 F CA -0.677 57.432 58.000 0.182 0.000 0.941 64 F CB 2.082 41.238 39.000 0.259 0.000 1.291 64 F HN -0.141 nan 8.300 nan 0.000 0.472 65 G N 0.279 109.289 108.800 0.349 0.000 2.519 65 G HA2 0.640 4.599 3.960 -0.002 0.000 0.307 65 G HA3 0.640 4.599 3.960 -0.002 0.000 0.307 65 G C -2.186 172.756 174.900 0.071 0.000 1.266 65 G CA -0.861 44.345 45.100 0.177 0.000 0.970 65 G HN 0.479 nan 8.290 nan 0.000 0.481 66 V N 1.816 121.752 119.914 0.036 0.000 2.483 66 V HA 0.529 4.648 4.120 -0.002 0.000 0.297 66 V C -0.371 175.722 176.094 -0.002 0.000 1.027 66 V CA -0.509 61.766 62.300 -0.041 0.000 0.855 66 V CB 1.340 33.153 31.823 -0.018 0.000 0.995 66 V HN 0.589 nan 8.190 nan 0.000 0.424 67 L N 4.195 125.398 121.223 -0.032 0.000 2.385 67 L HA 0.936 5.274 4.340 -0.002 0.000 0.273 67 L C -0.137 176.725 176.870 -0.014 0.000 0.990 67 L CA -0.577 54.266 54.840 0.006 0.000 0.821 67 L CB 2.158 44.230 42.059 0.021 0.000 1.279 67 L HN 0.721 nan 8.230 nan 0.000 0.412 68 A N 2.320 125.143 122.820 0.005 0.000 2.374 68 A HA 0.815 5.134 4.320 -0.002 0.000 0.305 68 A C -0.515 177.054 177.584 -0.026 0.000 1.053 68 A CA -0.554 51.474 52.037 -0.015 0.000 0.726 68 A CB 1.344 20.343 19.000 -0.002 0.000 1.229 68 A HN 0.902 nan 8.150 nan 0.000 0.431 69 C N -0.389 118.872 119.300 -0.065 0.000 3.277 69 C HA 0.904 5.363 4.460 -0.002 0.000 0.367 69 C C 1.766 176.685 174.990 -0.118 0.000 1.949 69 C CA 0.159 59.112 59.018 -0.108 0.000 1.428 69 C CB 0.959 28.595 27.740 -0.174 0.000 2.409 69 C HN 1.251 nan 8.230 nan 0.000 0.460 70 G N 0.641 109.351 108.800 -0.149 0.000 2.476 70 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.218 70 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.218 70 G C 1.456 176.302 174.900 -0.089 0.000 1.164 70 G CA 2.031 47.064 45.100 -0.112 0.000 0.768 70 G HN 1.456 nan 8.290 nan 0.000 0.560 71 S N -1.939 113.694 115.700 -0.111 0.000 2.526 71 S HA 0.421 4.889 4.470 -0.002 0.000 0.220 71 S C 1.864 176.413 174.600 -0.085 0.000 1.017 71 S CA 0.865 59.013 58.200 -0.088 0.000 0.930 71 S CB 0.600 63.745 63.200 -0.092 0.000 0.856 71 S HN 1.648 nan 8.310 nan 0.000 0.497 72 G N 1.836 110.569 108.800 -0.110 0.000 2.253 72 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.251 72 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.251 72 G C 0.728 175.563 174.900 -0.108 0.000 0.998 72 G CA 0.408 45.451 45.100 -0.094 0.000 0.621 72 G HN 0.531 nan 8.290 nan 0.000 0.524 73 I N 1.323 121.816 120.570 -0.130 0.000 2.202 73 I HA 0.023 4.192 4.170 -0.002 0.000 0.242 73 I C 3.057 179.085 176.117 -0.149 0.000 1.091 73 I CA 1.697 62.930 61.300 -0.112 0.000 1.368 73 I CB -0.635 37.307 38.000 -0.097 0.000 1.058 73 I HN 0.268 nan 8.210 nan 0.000 0.410 74 G N 0.930 109.527 108.800 -0.338 0.000 2.440 74 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 74 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 74 G C 1.662 176.480 174.900 -0.137 0.000 1.154 74 G CA 0.603 45.383 45.100 -0.534 0.000 0.767 74 G HN 0.104 nan 8.290 nan 0.000 0.552 75 M N 1.136 120.654 119.600 -0.137 0.000 2.080 75 M HA -0.056 4.423 4.480 -0.002 0.000 0.260 75 M C 2.795 179.119 176.300 0.041 0.000 1.068 75 M CA 1.555 56.878 55.300 0.038 0.000 1.109 75 M CB -1.315 31.287 32.600 0.003 0.000 1.342 75 M HN 0.366 nan 8.290 nan 0.000 0.405 76 S N 0.484 116.183 115.700 -0.002 0.000 2.356 76 S HA -0.107 4.362 4.470 -0.002 0.000 0.223 76 S C 1.952 176.571 174.600 0.032 0.000 1.032 76 S CA 1.151 59.357 58.200 0.009 0.000 1.005 76 S CB -0.181 63.015 63.200 -0.005 0.000 0.867 76 S HN 0.404 nan 8.310 nan 0.000 0.449 77 I N 1.582 122.176 120.570 0.039 0.000 2.142 77 I HA -0.132 4.037 4.170 -0.002 0.000 0.240 77 I C 2.906 179.067 176.117 0.074 0.000 1.078 77 I CA 1.206 62.539 61.300 0.055 0.000 1.343 77 I CB -0.633 37.407 38.000 0.067 0.000 1.046 77 I HN 0.401 nan 8.210 nan 0.000 0.405 78 A N 0.736 123.630 122.820 0.122 0.000 1.877 78 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 78 A C 2.535 180.162 177.584 0.071 0.000 1.186 78 A CA 1.992 54.095 52.037 0.110 0.000 0.620 78 A CB -1.001 18.102 19.000 0.172 0.000 0.822 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 A N 0.087 122.951 122.820 0.074 0.000 1.902 79 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 79 A C 1.856 179.465 177.584 0.041 0.000 1.181 79 A CA 1.696 53.766 52.037 0.054 0.000 0.623 79 A CB -0.652 18.381 19.000 0.054 0.000 0.818 79 A HN 0.546 nan 8.150 nan 0.000 0.443 80 N N -0.091 118.633 118.700 0.039 0.000 2.520 80 N HA -0.082 4.657 4.740 -0.002 0.000 0.185 80 N C 1.052 176.575 175.510 0.021 0.000 1.068 80 N CA 0.690 53.758 53.050 0.030 0.000 0.911 80 N CB -0.085 38.420 38.487 0.029 0.000 0.961 80 N HN 0.340 nan 8.380 nan 0.000 0.446 81 K N 0.464 120.876 120.400 0.020 0.000 2.439 81 K HA 0.077 4.395 4.320 -0.002 0.000 0.197 81 K C 0.236 176.841 176.600 0.009 0.000 1.041 81 K CA 0.092 56.384 56.287 0.008 0.000 0.970 81 K CB -0.021 32.483 32.500 0.007 0.000 0.773 81 K HN -0.010 nan 8.250 nan 0.000 0.479 82 V N 4.121 124.043 119.914 0.014 0.000 2.406 82 V HA 0.128 4.247 4.120 -0.002 0.000 0.272 82 V C -2.298 173.805 176.094 0.015 0.000 1.043 82 V CA -2.022 60.286 62.300 0.012 0.000 0.915 82 V CB 0.909 32.740 31.823 0.013 0.000 0.988 82 V HN -0.015 nan 8.190 nan 0.000 0.466 83 P HA 0.197 nan 4.420 nan 0.000 0.264 83 P C 1.019 178.325 177.300 0.011 0.000 1.183 83 P CA 1.364 64.473 63.100 0.015 0.000 0.763 83 P CB 0.596 32.305 31.700 0.016 0.000 0.807 84 G N 1.095 109.901 108.800 0.009 0.000 2.217 84 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.246 84 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.246 84 G C 0.082 174.985 174.900 0.005 0.000 0.990 84 G CA -0.157 44.944 45.100 0.001 0.000 0.627 84 G HN 0.545 nan 8.290 nan 0.000 0.522 85 V N 1.373 121.297 119.914 0.016 0.000 2.546 85 V HA 0.596 4.715 4.120 -0.002 0.000 0.284 85 V C 0.718 176.831 176.094 0.033 0.000 1.050 85 V CA -0.208 62.110 62.300 0.030 0.000 0.981 85 V CB 1.423 33.268 31.823 0.036 0.000 0.990 85 V HN 0.332 nan 8.190 nan 0.000 0.474 86 R N 3.511 124.040 120.500 0.049 0.000 2.415 86 R HA 0.604 4.943 4.340 -0.002 0.000 0.292 86 R C -0.551 175.804 176.300 0.092 0.000 1.295 86 R CA -0.294 55.838 56.100 0.053 0.000 1.137 86 R CB 1.617 31.933 30.300 0.027 0.000 1.135 86 R HN 0.772 nan 8.270 nan 0.000 0.560 87 A N 1.810 124.672 122.820 0.070 0.000 2.260 87 A HA 0.701 5.019 4.320 -0.002 0.000 0.308 87 A C -0.190 177.423 177.584 0.049 0.000 1.254 87 A CA -0.485 51.589 52.037 0.061 0.000 0.874 87 A CB 0.971 19.994 19.000 0.039 0.000 1.153 87 A HN 0.662 nan 8.150 nan 0.000 0.527 88 A N 2.947 125.793 122.820 0.045 0.000 2.267 88 A HA 0.562 4.880 4.320 -0.002 0.000 0.315 88 A C -0.466 177.108 177.584 -0.018 0.000 1.297 88 A CA -0.522 51.541 52.037 0.043 0.000 0.865 88 A CB 0.276 19.348 19.000 0.119 0.000 1.165 88 A HN 1.234 nan 8.150 nan 0.000 0.513 89 L N 3.865 125.090 121.223 0.003 0.000 2.385 89 L HA 0.419 4.758 4.340 -0.002 0.000 0.281 89 L C -0.491 176.401 176.870 0.036 0.000 1.106 89 L CA -0.090 54.749 54.840 -0.001 0.000 0.856 89 L CB -0.443 41.622 42.059 0.010 0.000 1.186 89 L HN 0.646 nan 8.230 nan 0.000 0.453 90 C N 5.407 124.706 119.300 -0.002 0.000 2.411 90 C HA 0.541 4.999 4.460 -0.002 0.000 0.330 90 C C 1.084 176.093 174.990 0.032 0.000 1.224 90 C CA -0.490 58.522 59.018 -0.009 0.000 1.770 90 C CB 1.271 28.965 27.740 -0.077 0.000 2.297 90 C HN 0.942 nan 8.230 nan 0.000 0.507 91 H N 0.272 119.339 119.070 -0.004 0.000 3.233 91 H HA 0.269 4.824 4.556 -0.002 0.000 0.263 91 H C -0.599 174.736 175.328 0.012 0.000 1.168 91 H CA 0.033 56.078 56.048 -0.003 0.000 1.159 91 H CB 0.487 30.249 29.762 0.000 0.000 1.593 91 H HN 0.796 nan 8.280 nan 0.000 0.580 92 D N -0.612 119.611 120.400 -0.294 0.000 2.713 92 D HA -0.057 4.582 4.640 -0.002 0.000 0.306 92 D C 0.605 176.858 176.300 -0.078 0.000 1.299 92 D CA -0.594 53.319 54.000 -0.144 0.000 0.823 92 D CB 0.626 41.348 40.800 -0.131 0.000 1.353 92 D HN -0.026 nan 8.370 nan 0.000 0.447 93 H N -0.544 118.481 119.070 -0.075 0.000 2.353 93 H HA -0.171 4.384 4.556 -0.002 0.000 0.300 93 H C 1.242 176.545 175.328 -0.041 0.000 1.090 93 H CA 1.805 57.821 56.048 -0.052 0.000 1.327 93 H CB -0.039 29.704 29.762 -0.031 0.000 1.383 93 H HN 0.508 nan 8.280 nan 0.000 0.508 94 Y N 2.066 122.351 120.300 -0.025 0.000 2.114 94 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 94 Y C 2.988 178.790 175.900 -0.164 0.000 1.143 94 Y CA 2.960 61.016 58.100 -0.072 0.000 1.135 94 Y CB -0.577 37.865 38.460 -0.030 0.000 0.980 94 Y HN 0.355 nan 8.280 nan 0.000 0.499 95 T N -1.295 113.211 114.554 -0.079 0.000 2.746 95 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 95 T C 2.097 176.698 174.700 -0.165 0.000 1.039 95 T CA 1.298 63.314 62.100 -0.139 0.000 1.142 95 T CB -1.163 67.616 68.868 -0.149 0.000 0.866 95 T HN 0.395 nan 8.240 nan 0.000 0.444 96 A N 2.281 125.002 122.820 -0.164 0.000 1.865 96 A HA 0.204 4.523 4.320 -0.002 0.000 0.217 96 A C 2.875 180.356 177.584 -0.171 0.000 1.191 96 A CA 2.316 54.302 52.037 -0.085 0.000 0.623 96 A CB -1.534 17.401 19.000 -0.108 0.000 0.826 96 A HN 0.772 nan 8.150 nan 0.000 0.444 97 A N -1.067 121.531 122.820 -0.371 0.000 1.877 97 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 97 A C 2.155 179.522 177.584 -0.361 0.000 1.186 97 A CA 2.150 53.949 52.037 -0.397 0.000 0.620 97 A CB -0.485 18.220 19.000 -0.491 0.000 0.822 97 A HN 0.430 nan 8.150 nan 0.000 0.443 98 M N 0.921 120.233 119.600 -0.481 0.000 2.229 98 M HA -0.092 4.386 4.480 -0.002 0.000 0.264 98 M C 2.396 178.540 176.300 -0.259 0.000 1.063 98 M CA 1.762 56.763 55.300 -0.499 0.000 1.114 98 M CB -1.672 30.490 32.600 -0.731 0.000 1.387 98 M HN 0.680 nan 8.290 nan 0.000 0.420 99 S N 0.387 115.995 115.700 -0.153 0.000 2.400 99 S HA -0.131 4.338 4.470 -0.002 0.000 0.232 99 S C 2.033 176.598 174.600 -0.058 0.000 1.025 99 S CA 0.825 59.011 58.200 -0.024 0.000 0.993 99 S CB -0.218 63.057 63.200 0.126 0.000 0.808 99 S HN 0.385 nan 8.310 nan 0.000 0.478 100 R N 1.055 121.462 120.500 -0.155 0.000 2.057 100 R HA 0.321 4.659 4.340 -0.002 0.000 0.224 100 R C 2.458 178.783 176.300 0.041 0.000 1.136 100 R CA 1.144 57.145 56.100 -0.165 0.000 0.968 100 R CB -1.072 29.043 30.300 -0.309 0.000 0.863 100 R HN 0.482 nan 8.270 nan 0.000 0.433 101 I N 0.012 120.574 120.570 -0.015 0.000 2.163 101 I HA -0.293 3.875 4.170 -0.002 0.000 0.243 101 I C 2.297 178.516 176.117 0.169 0.000 1.085 101 I CA 1.620 62.958 61.300 0.064 0.000 1.347 101 I CB -0.328 37.640 38.000 -0.054 0.000 1.044 101 I HN 0.281 nan 8.210 nan 0.000 0.408 102 H N -0.357 118.596 119.070 -0.195 0.000 2.406 102 H HA 0.121 4.674 4.556 -0.003 0.000 0.304 102 H C 1.324 176.583 175.328 -0.115 0.000 1.042 102 H CA 0.533 56.312 56.048 -0.450 0.000 1.360 102 H CB 0.318 29.854 29.762 -0.377 0.000 1.448 102 H HN 0.293 nan 8.280 nan 0.000 0.553 103 N N 0.972 119.702 118.700 0.050 0.000 2.299 103 N HA -0.073 4.665 4.740 -0.002 0.000 0.187 103 N C -0.124 175.272 175.510 -0.190 0.000 1.099 103 N CA 0.324 53.361 53.050 -0.022 0.000 0.867 103 N CB 0.416 38.913 38.487 0.016 0.000 0.974 103 N HN 0.247 nan 8.380 nan 0.000 0.477 104 D N 1.262 121.475 120.400 -0.311 0.000 2.692 104 D HA -0.191 4.447 4.640 -0.002 0.000 0.233 104 D C -0.199 175.983 176.300 -0.196 0.000 1.172 104 D CA 0.357 54.067 54.000 -0.483 0.000 0.636 104 D CB -1.050 39.020 40.800 -1.217 0.000 1.028 104 D HN 0.392 nan 8.370 nan 0.000 0.419 105 A N 1.052 123.835 122.820 -0.061 0.000 2.498 105 A HA 0.316 4.634 4.320 -0.002 0.000 0.239 105 A C 1.348 179.088 177.584 0.259 0.000 1.068 105 A CA 0.401 52.511 52.037 0.123 0.000 0.766 105 A CB 0.281 19.456 19.000 0.293 0.000 1.003 105 A HN 0.543 nan 8.150 nan 0.000 0.497 106 N N 0.601 119.500 118.700 0.333 0.000 2.197 106 N HA 0.192 4.931 4.740 -0.002 0.000 0.201 106 N C -0.373 175.482 175.510 0.575 0.000 1.148 106 N CA 0.194 53.514 53.050 0.450 0.000 0.883 106 N CB 0.176 38.746 38.487 0.139 0.000 1.012 106 N HN 0.492 nan 8.380 nan 0.000 0.507 107 I N 0.639 121.458 120.570 0.416 0.000 2.498 107 I HA 0.333 4.501 4.170 -0.002 0.000 0.290 107 I C -1.048 174.955 176.117 -0.189 0.000 1.032 107 I CA -1.361 60.025 61.300 0.143 0.000 1.073 107 I CB 2.825 40.872 38.000 0.080 0.000 1.251 107 I HN -0.210 nan 8.210 nan 0.000 0.426 108 V N 6.274 125.771 119.914 -0.696 0.000 2.427 108 V HA 0.458 4.577 4.120 -0.002 0.000 0.286 108 V C -0.523 175.349 176.094 -0.371 0.000 1.034 108 V CA -0.107 61.675 62.300 -0.862 0.000 0.893 108 V CB 1.296 32.177 31.823 -1.571 0.000 0.982 108 V HN 0.897 nan 8.190 nan 0.000 0.452 109 C N 6.266 125.429 119.300 -0.229 0.000 2.411 109 C HA 0.864 5.322 4.460 -0.002 0.000 0.330 109 C C -0.056 174.871 174.990 -0.104 0.000 1.224 109 C CA -0.720 58.223 59.018 -0.125 0.000 1.770 109 C CB 0.916 28.613 27.740 -0.072 0.000 2.297 109 C HN 0.910 nan 8.230 nan 0.000 0.507 110 V N 0.314 120.181 119.914 -0.077 0.000 3.078 110 V HA 1.002 5.121 4.120 -0.002 0.000 0.311 110 V C -0.118 175.950 176.094 -0.043 0.000 1.138 110 V CA -0.440 61.830 62.300 -0.051 0.000 1.007 110 V CB 1.616 33.412 31.823 -0.046 0.000 1.045 110 V HN 1.079 nan 8.190 nan 0.000 0.432 111 G N 0.685 109.467 108.800 -0.031 0.000 2.384 111 G HA2 0.438 4.396 3.960 -0.002 0.000 0.316 111 G HA3 0.438 4.396 3.960 -0.002 0.000 0.316 111 G C 0.289 175.173 174.900 -0.025 0.000 1.160 111 G CA -0.044 45.033 45.100 -0.039 0.000 0.936 111 G HN 0.936 nan 8.290 nan 0.000 0.455 112 E N 2.681 122.863 120.200 -0.030 0.000 2.150 112 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 112 E C 1.907 178.497 176.600 -0.015 0.000 0.985 112 E CA 0.757 57.147 56.400 -0.017 0.000 0.814 112 E CB 0.172 29.860 29.700 -0.019 0.000 0.752 112 E HN 0.624 nan 8.360 nan 0.000 0.466 113 R N -0.454 120.031 120.500 -0.026 0.000 2.276 113 R HA 0.025 4.364 4.340 -0.002 0.000 0.196 113 R C 2.095 178.385 176.300 -0.017 0.000 0.961 113 R CA 1.252 57.340 56.100 -0.020 0.000 1.024 113 R CB 0.244 30.527 30.300 -0.027 0.000 0.940 113 R HN 0.224 nan 8.270 nan 0.000 0.480 114 T N -3.985 110.558 114.554 -0.017 0.000 3.026 114 T HA 0.114 4.462 4.350 -0.002 0.000 0.245 114 T C 0.854 175.553 174.700 -0.001 0.000 1.004 114 T CA 0.107 62.198 62.100 -0.014 0.000 1.069 114 T CB 0.522 69.377 68.868 -0.021 0.000 1.005 114 T HN -0.175 nan 8.240 nan 0.000 0.472 115 T N 2.114 116.670 114.554 0.003 0.000 2.792 115 T HA 0.661 5.009 4.350 -0.002 0.000 0.280 115 T C 0.460 175.164 174.700 0.006 0.000 0.990 115 T CA -0.586 61.521 62.100 0.012 0.000 0.960 115 T CB 1.425 70.305 68.868 0.020 0.000 0.939 115 T HN 0.487 nan 8.240 nan 0.000 0.439 116 G N 1.002 109.804 108.800 0.003 0.000 2.554 116 G HA2 0.292 4.251 3.960 -0.002 0.000 0.238 116 G HA3 0.292 4.251 3.960 -0.002 0.000 0.238 116 G C 1.473 176.373 174.900 -0.001 0.000 1.259 116 G CA -0.285 44.815 45.100 0.001 0.000 0.843 116 G HN 0.757 nan 8.290 nan 0.000 0.582 117 V N -0.945 118.977 119.914 0.014 0.000 2.490 117 V HA -0.084 4.035 4.120 -0.002 0.000 0.250 117 V C 2.062 178.132 176.094 -0.041 0.000 1.061 117 V CA 2.080 64.408 62.300 0.046 0.000 1.064 117 V CB -0.423 31.466 31.823 0.110 0.000 0.670 117 V HN 0.544 nan 8.190 nan 0.000 0.461 118 E N 0.749 120.909 120.200 -0.067 0.000 2.208 118 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 118 E C 2.323 178.829 176.600 -0.156 0.000 0.988 118 E CA 1.368 57.685 56.400 -0.139 0.000 0.828 118 E CB -0.327 29.322 29.700 -0.084 0.000 0.763 118 E HN 0.622 nan 8.360 nan 0.000 0.478 119 V N 1.306 121.164 119.914 -0.094 0.000 2.488 119 V HA -0.154 3.964 4.120 -0.002 0.000 0.246 119 V C 2.363 178.399 176.094 -0.095 0.000 1.046 119 V CA 0.925 63.180 62.300 -0.074 0.000 1.053 119 V CB -0.347 31.459 31.823 -0.029 0.000 0.679 119 V HN 0.183 nan 8.190 nan 0.000 0.458 120 I N 0.029 120.548 120.570 -0.086 0.000 2.208 120 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 120 I C 2.758 178.767 176.117 -0.180 0.000 1.097 120 I CA 1.892 63.150 61.300 -0.070 0.000 1.363 120 I CB -0.435 37.580 38.000 0.026 0.000 1.051 120 I HN 0.266 nan 8.210 nan 0.000 0.413 121 R N 1.130 121.348 120.500 -0.471 0.000 2.080 121 R HA -0.267 4.072 4.340 -0.002 0.000 0.236 121 R C 2.269 178.337 176.300 -0.387 0.000 1.137 121 R CA 2.228 57.793 56.100 -0.891 0.000 0.943 121 R CB -0.317 29.209 30.300 -1.290 0.000 0.846 121 R HN 0.364 nan 8.270 nan 0.000 0.431 122 E N 0.216 120.266 120.200 -0.250 0.000 2.085 122 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 122 E C 2.065 178.617 176.600 -0.081 0.000 0.994 122 E CA 1.677 58.008 56.400 -0.116 0.000 0.801 122 E CB -0.119 29.549 29.700 -0.054 0.000 0.743 122 E HN 0.446 nan 8.360 nan 0.000 0.453 123 I N 0.686 121.200 120.570 -0.094 0.000 2.127 123 I HA -0.319 3.850 4.170 -0.002 0.000 0.241 123 I C 2.405 178.471 176.117 -0.085 0.000 1.075 123 I CA 1.149 62.397 61.300 -0.088 0.000 1.334 123 I CB -0.235 37.709 38.000 -0.092 0.000 1.040 123 I HN 0.213 nan 8.210 nan 0.000 0.405 124 I N 0.530 121.040 120.570 -0.099 0.000 2.142 124 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 124 I C 2.473 178.524 176.117 -0.110 0.000 1.078 124 I CA 1.683 62.928 61.300 -0.091 0.000 1.343 124 I CB -0.297 37.686 38.000 -0.028 0.000 1.046 124 I HN 0.156 nan 8.210 nan 0.000 0.405 125 I N 0.281 120.779 120.570 -0.119 0.000 2.163 125 I HA -0.297 3.871 4.170 -0.002 0.000 0.243 125 I C 2.559 178.588 176.117 -0.146 0.000 1.085 125 I CA 1.696 62.911 61.300 -0.142 0.000 1.347 125 I CB -0.684 37.258 38.000 -0.097 0.000 1.044 125 I HN 0.259 nan 8.210 nan 0.000 0.408 126 T N 0.871 115.362 114.554 -0.105 0.000 2.746 126 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 126 T C 1.694 176.294 174.700 -0.167 0.000 1.039 126 T CA 1.519 63.536 62.100 -0.138 0.000 1.142 126 T CB -0.489 68.248 68.868 -0.218 0.000 0.866 126 T HN 0.263 nan 8.240 nan 0.000 0.444 127 F N 1.564 121.338 119.950 -0.294 0.000 2.095 127 F HA -0.053 4.474 4.527 0.001 0.000 0.298 127 F C 1.941 177.465 175.800 -0.459 0.000 1.104 127 F CA 1.260 59.063 58.000 -0.329 0.000 1.232 127 F CB -0.358 38.459 39.000 -0.305 0.000 0.987 127 F HN 0.048 nan 8.300 nan 0.000 0.475 128 L N -0.434 120.540 121.223 -0.415 0.000 2.109 128 L HA -0.193 4.145 4.340 -0.002 0.000 0.207 128 L C 2.379 178.960 176.870 -0.481 0.000 1.086 128 L CA 1.318 55.676 54.840 -0.803 0.000 0.760 128 L CB -0.729 40.611 42.059 -1.197 0.000 0.910 128 L HN 0.208 nan 8.230 nan 0.000 0.437 129 Q N -0.948 118.677 119.800 -0.292 0.000 2.311 129 Q HA -0.005 4.333 4.340 -0.002 0.000 0.203 129 Q C 0.256 176.231 176.000 -0.041 0.000 0.954 129 Q CA 0.518 56.289 55.803 -0.053 0.000 0.885 129 Q CB 0.176 28.896 28.738 -0.029 0.000 0.963 129 Q HN 0.357 nan 8.270 nan 0.000 0.471 130 T N 3.951 118.423 114.554 -0.138 0.000 2.761 130 T HA 0.213 4.562 4.350 -0.002 0.000 0.296 130 T C -2.322 172.332 174.700 -0.077 0.000 0.934 130 T CA -1.219 60.812 62.100 -0.116 0.000 1.091 130 T CB 1.055 69.813 68.868 -0.182 0.000 0.896 130 T HN 0.069 nan 8.240 nan 0.000 0.515 131 P HA 0.270 nan 4.420 nan 0.000 0.276 131 P C -0.391 176.963 177.300 0.090 0.000 1.244 131 P CA -0.819 62.315 63.100 0.057 0.000 0.801 131 P CB 0.543 32.273 31.700 0.051 0.000 1.006 132 F N 2.153 122.090 119.950 -0.021 0.000 2.529 132 F HA 0.071 4.594 4.527 -0.006 0.000 0.365 132 F C 1.683 177.492 175.800 0.014 0.000 1.102 132 F CA -0.044 57.946 58.000 -0.016 0.000 1.271 132 F CB 0.449 39.450 39.000 0.001 0.000 1.120 132 F HN 0.370 nan 8.300 nan 0.000 0.579 133 S N 3.498 118.878 115.700 -0.533 0.000 2.423 133 S HA 0.066 4.535 4.470 -0.002 0.000 0.231 133 S C 1.750 175.954 174.600 -0.660 0.000 1.014 133 S CA 0.619 58.551 58.200 -0.446 0.000 0.965 133 S CB -1.019 62.082 63.200 -0.165 0.000 0.785 133 S HN 1.920 nan 8.310 nan 0.000 0.495 134 G N 0.475 108.377 108.800 -1.496 0.000 2.168 134 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.263 134 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.263 134 G C -0.122 174.555 174.900 -0.371 0.000 0.977 134 G CA 0.415 45.018 45.100 -0.828 0.000 0.659 134 G HN 0.659 nan 8.290 nan 0.000 0.533 135 E N 0.109 120.116 120.200 -0.322 0.000 2.413 135 E HA 0.385 4.733 4.350 -0.002 0.000 0.263 135 E C 1.398 177.914 176.600 -0.140 0.000 1.015 135 E CA 0.436 56.729 56.400 -0.180 0.000 0.916 135 E CB 0.470 30.048 29.700 -0.203 0.000 0.947 135 E HN 0.413 nan 8.360 nan 0.000 0.440 136 E N 3.982 124.106 120.200 -0.126 0.000 2.065 136 E HA -0.360 3.988 4.350 -0.002 0.000 0.201 136 E C 1.814 178.362 176.600 -0.087 0.000 1.016 136 E CA 1.964 58.316 56.400 -0.079 0.000 0.818 136 E CB 0.028 29.683 29.700 -0.074 0.000 0.749 136 E HN 0.590 nan 8.360 nan 0.000 0.453 137 R N -0.616 119.765 120.500 -0.199 0.000 2.096 137 R HA -0.169 4.169 4.340 -0.002 0.000 0.235 137 R C 2.011 178.244 176.300 -0.112 0.000 1.127 137 R CA 1.997 57.980 56.100 -0.194 0.000 0.968 137 R CB -0.909 29.222 30.300 -0.282 0.000 0.861 137 R HN 0.418 nan 8.270 nan 0.000 0.440 138 H N 0.534 119.615 119.070 0.019 0.000 2.357 138 H HA -0.015 4.539 4.556 -0.004 0.000 0.301 138 H C 2.289 177.742 175.328 0.209 0.000 1.082 138 H CA 1.282 57.404 56.048 0.123 0.000 1.342 138 H CB 0.132 30.027 29.762 0.222 0.000 1.389 138 H HN -0.050 nan 8.280 nan 0.000 0.511 139 V N 0.957 121.077 119.914 0.345 0.000 2.332 139 V HA -0.283 3.835 4.120 -0.002 0.000 0.248 139 V C 2.475 178.647 176.094 0.130 0.000 1.055 139 V CA 2.019 64.477 62.300 0.263 0.000 1.038 139 V CB -0.490 31.458 31.823 0.208 0.000 0.651 139 V HN 0.361 nan 8.190 nan 0.000 0.450 140 R N -0.002 120.549 120.500 0.084 0.000 2.083 140 R HA -0.187 4.151 4.340 -0.002 0.000 0.237 140 R C 2.559 178.891 176.300 0.054 0.000 1.137 140 R CA 1.825 57.955 56.100 0.049 0.000 0.951 140 R CB -0.166 30.147 30.300 0.021 0.000 0.851 140 R HN 0.430 nan 8.270 nan 0.000 0.434 141 R N -0.031 120.512 120.500 0.072 0.000 2.075 141 R HA -0.050 4.288 4.340 -0.002 0.000 0.232 141 R C 2.335 178.672 176.300 0.061 0.000 1.126 141 R CA 1.612 57.755 56.100 0.071 0.000 0.963 141 R CB -0.314 30.044 30.300 0.096 0.000 0.858 141 R HN 0.276 nan 8.270 nan 0.000 0.435 142 I N 0.582 121.190 120.570 0.064 0.000 2.226 142 I HA -0.250 3.918 4.170 -0.002 0.000 0.245 142 I C 2.459 178.587 176.117 0.018 0.000 1.100 142 I CA 1.211 62.523 61.300 0.020 0.000 1.374 142 I CB -0.184 37.796 38.000 -0.034 0.000 1.057 142 I HN 0.136 nan 8.210 nan 0.000 0.413 143 E N 1.665 121.883 120.200 0.030 0.000 2.110 143 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 143 E C 2.003 178.617 176.600 0.025 0.000 0.988 143 E CA 1.597 58.011 56.400 0.025 0.000 0.804 143 E CB -0.097 29.620 29.700 0.029 0.000 0.745 143 E HN 0.299 nan 8.360 nan 0.000 0.458 144 K N -0.054 120.364 120.400 0.030 0.000 2.097 144 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 144 K C 2.221 178.841 176.600 0.033 0.000 1.049 144 K CA 1.472 57.777 56.287 0.030 0.000 0.933 144 K CB -0.239 32.280 32.500 0.033 0.000 0.717 144 K HN 0.252 nan 8.250 nan 0.000 0.442 145 I N 0.520 121.110 120.570 0.033 0.000 2.226 145 I HA -0.289 3.879 4.170 -0.002 0.000 0.245 145 I C 2.640 178.777 176.117 0.033 0.000 1.100 145 I CA 1.122 62.443 61.300 0.034 0.000 1.374 145 I CB -0.267 37.749 38.000 0.027 0.000 1.057 145 I HN 0.150 nan 8.210 nan 0.000 0.413 146 R N 1.138 121.652 120.500 0.024 0.000 2.091 146 R HA -0.198 4.140 4.340 -0.002 0.000 0.238 146 R C 2.367 178.683 176.300 0.026 0.000 1.136 146 R CA 1.677 57.790 56.100 0.021 0.000 0.959 146 R CB -0.247 30.061 30.300 0.013 0.000 0.856 146 R HN 0.390 nan 8.270 nan 0.000 0.437 147 A N 0.701 123.536 122.820 0.025 0.000 1.930 147 A HA -0.120 4.198 4.320 -0.002 0.000 0.217 147 A C 2.095 179.697 177.584 0.030 0.000 1.175 147 A CA 1.295 53.344 52.037 0.021 0.000 0.627 147 A CB -0.434 18.575 19.000 0.016 0.000 0.815 147 A HN 0.347 nan 8.150 nan 0.000 0.443 148 I N -0.374 120.229 120.570 0.054 0.000 2.179 148 I HA -0.287 3.881 4.170 -0.002 0.000 0.242 148 I C 2.499 178.711 176.117 0.158 0.000 1.088 148 I CA 1.728 63.091 61.300 0.106 0.000 1.357 148 I CB -0.551 37.517 38.000 0.112 0.000 1.051 148 I HN 0.422 nan 8.210 nan 0.000 0.409 149 E N 1.065 121.327 120.200 0.105 0.000 2.038 149 E HA -0.266 4.082 4.350 -0.002 0.000 0.195 149 E C 2.365 179.016 176.600 0.085 0.000 1.000 149 E CA 1.517 57.975 56.400 0.097 0.000 0.803 149 E CB -0.292 29.440 29.700 0.054 0.000 0.750 149 E HN 0.537 nan 8.360 nan 0.000 0.448 150 A N 1.448 124.295 122.820 0.045 0.000 1.908 150 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 150 A C 2.328 179.907 177.584 -0.007 0.000 1.181 150 A CA 2.134 54.182 52.037 0.019 0.000 0.627 150 A CB -0.819 18.186 19.000 0.007 0.000 0.818 150 A HN 0.354 nan 8.150 nan 0.000 0.445 151 S N -1.021 114.653 115.700 -0.043 0.000 2.442 151 S HA -0.096 4.373 4.470 -0.002 0.000 0.236 151 S C 0.973 175.401 174.600 -0.286 0.000 1.007 151 S CA 0.678 58.779 58.200 -0.165 0.000 0.965 151 S CB -0.535 62.531 63.200 -0.224 0.000 0.773 151 S HN 0.662 nan 8.310 nan 0.000 0.504 152 H N 0.000 119.073 119.070 0.005 0.000 2.539 152 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 152 H CA 0.000 56.051 56.048 0.005 0.000 1.023 152 H CB 0.000 29.766 29.762 0.007 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496