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 3kud_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 1.610 116.089 114.554 -0.126 0.000 2.934 2 T HA 0.238 4.587 4.350 -0.002 0.000 0.306 2 T C -0.265 174.231 174.700 -0.340 0.000 1.042 2 T CA 0.113 62.051 62.100 -0.270 0.000 1.145 2 T CB 0.232 68.876 68.868 -0.373 0.000 0.982 2 T HN 0.720 nan 8.240 nan 0.000 0.544 3 E N 2.320 122.300 120.200 -0.368 0.000 2.179 3 E HA 0.326 4.675 4.350 -0.002 0.000 0.275 3 E C -1.566 174.790 176.600 -0.406 0.000 0.945 3 E CA -0.846 55.391 56.400 -0.271 0.000 0.792 3 E CB 0.755 30.377 29.700 -0.130 0.000 1.125 3 E HN 0.579 nan 8.360 nan 0.000 0.397 4 Y N 2.567 122.864 120.300 -0.005 0.000 2.328 4 Y HA 0.308 4.857 4.550 -0.001 0.000 0.336 4 Y C -0.068 175.831 175.900 -0.001 0.000 0.960 4 Y CA -0.954 57.145 58.100 -0.002 0.000 1.134 4 Y CB 1.826 40.287 38.460 0.001 0.000 1.166 4 Y HN 0.345 nan 8.280 nan 0.000 0.464 5 K N 5.604 126.068 120.400 0.106 0.000 2.250 5 K HA 0.420 4.739 4.320 -0.002 0.000 0.280 5 K C -1.046 175.551 176.600 -0.005 0.000 1.098 5 K CA -0.179 56.134 56.287 0.044 0.000 0.916 5 K CB 0.473 32.978 32.500 0.008 0.000 1.209 5 K HN 0.615 nan 8.250 nan 0.000 0.461 6 L N 3.062 124.301 121.223 0.025 0.000 2.309 6 L HA 0.533 4.872 4.340 -0.002 0.000 0.282 6 L C -0.182 176.654 176.870 -0.058 0.000 1.036 6 L CA -1.239 53.590 54.840 -0.018 0.000 0.806 6 L CB 1.572 43.710 42.059 0.131 0.000 1.220 6 L HN 0.135 nan 8.230 nan 0.000 0.429 7 V N 3.044 122.832 119.914 -0.209 0.000 2.604 7 V HA 0.445 4.563 4.120 -0.002 0.000 0.305 7 V C -0.172 175.930 176.094 0.014 0.000 1.043 7 V CA -0.679 61.558 62.300 -0.105 0.000 0.888 7 V CB 2.501 34.193 31.823 -0.217 0.000 0.995 7 V HN 0.448 nan 8.190 nan 0.000 0.429 8 V N 5.326 125.293 119.914 0.088 0.000 2.357 8 V HA 0.661 4.780 4.120 -0.002 0.000 0.284 8 V C -0.123 176.013 176.094 0.071 0.000 1.018 8 V CA -0.478 61.868 62.300 0.077 0.000 0.841 8 V CB 1.441 33.327 31.823 0.105 0.000 0.991 8 V HN 0.759 nan 8.190 nan 0.000 0.437 9 V N 1.716 121.644 119.914 0.023 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.002 0.000 0.314 9 V C 0.067 175.941 176.094 -0.368 0.000 1.117 9 V CA -0.192 62.047 62.300 -0.103 0.000 1.014 9 V CB 1.658 33.473 31.823 -0.013 0.000 1.057 9 V HN 1.495 nan 8.190 nan 0.000 0.438 10 G N -0.157 108.145 108.800 -0.830 0.000 2.333 10 G HA2 0.601 4.560 3.960 -0.002 0.000 0.330 10 G HA3 0.601 4.560 3.960 -0.002 0.000 0.330 10 G C -0.282 174.362 174.900 -0.427 0.000 1.465 10 G CA -0.029 44.570 45.100 -0.835 0.000 0.996 10 G HN 2.099 nan 8.290 nan 0.000 0.655 11 A N -0.504 122.266 122.820 -0.083 0.000 2.609 11 A HA 0.545 4.864 4.320 -0.002 0.000 0.235 11 A C 1.463 179.092 177.584 0.074 0.000 1.092 11 A CA 1.322 53.437 52.037 0.130 0.000 0.780 11 A CB -0.114 18.985 19.000 0.166 0.000 1.031 11 A HN 2.414 nan 8.150 nan 0.000 0.515 12 G N -1.137 107.723 108.800 0.099 0.000 2.441 12 G HA2 0.534 4.493 3.960 -0.002 0.000 0.243 12 G HA3 0.534 4.493 3.960 -0.002 0.000 0.243 12 G C 1.236 176.176 174.900 0.066 0.000 1.281 12 G CA 0.385 45.551 45.100 0.110 0.000 0.854 12 G HN 2.384 nan 8.290 nan 0.000 0.560 13 G N -0.286 108.496 108.800 -0.030 0.000 2.162 13 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 13 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 13 G C 1.188 175.952 174.900 -0.228 0.000 0.976 13 G CA 1.014 45.891 45.100 -0.372 0.000 0.655 13 G HN 1.953 nan 8.290 nan 0.000 0.533 14 V N -2.473 117.381 119.914 -0.100 0.000 3.306 14 V HA 0.555 4.673 4.120 -0.002 0.000 0.264 14 V C 1.883 177.927 176.094 -0.083 0.000 1.149 14 V CA 1.469 63.730 62.300 -0.064 0.000 1.143 14 V CB -0.132 31.683 31.823 -0.013 0.000 0.767 14 V HN 2.238 nan 8.190 nan 0.000 0.476 15 G N 0.403 109.147 108.800 -0.093 0.000 2.141 15 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.164 15 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.164 15 G C 0.556 175.452 174.900 -0.007 0.000 1.009 15 G CA 0.291 45.362 45.100 -0.047 0.000 0.677 15 G HN 0.480 nan 8.290 nan 0.000 0.508 16 K N 0.493 120.893 120.400 0.001 0.000 2.063 16 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 16 K C 2.560 179.210 176.600 0.083 0.000 1.048 16 K CA 1.852 58.163 56.287 0.041 0.000 0.928 16 K CB -0.209 32.318 32.500 0.045 0.000 0.713 16 K HN 0.380 nan 8.250 nan 0.000 0.442 17 S N 0.956 116.703 115.700 0.078 0.000 2.377 17 S HA -0.036 4.433 4.470 -0.002 0.000 0.223 17 S C 2.215 176.839 174.600 0.040 0.000 1.030 17 S CA 0.883 59.138 58.200 0.091 0.000 0.970 17 S CB -0.141 63.132 63.200 0.122 0.000 0.830 17 S HN 0.401 nan 8.310 nan 0.000 0.473 18 A N 1.612 124.447 122.820 0.026 0.000 1.972 18 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 18 A C 1.989 179.618 177.584 0.076 0.000 1.169 18 A CA 1.057 53.109 52.037 0.025 0.000 0.635 18 A CB -0.574 18.453 19.000 0.044 0.000 0.810 18 A HN 0.344 nan 8.150 nan 0.000 0.446 19 L N -0.283 120.997 121.223 0.095 0.000 2.056 19 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 19 L C 2.674 179.642 176.870 0.164 0.000 1.078 19 L CA 2.379 57.314 54.840 0.158 0.000 0.749 19 L CB -1.638 40.533 42.059 0.187 0.000 0.901 19 L HN 0.387 nan 8.230 nan 0.000 0.433 20 T N -0.213 114.407 114.554 0.110 0.000 2.701 20 T HA -0.124 4.225 4.350 -0.002 0.000 0.263 20 T C 1.946 176.480 174.700 -0.278 0.000 1.040 20 T CA 1.079 63.131 62.100 -0.080 0.000 1.147 20 T CB -0.097 68.723 68.868 -0.079 0.000 0.865 20 T HN 0.018 nan 8.240 nan 0.000 0.426 21 I N 1.587 122.026 120.570 -0.219 0.000 2.163 21 I HA -0.147 4.021 4.170 -0.002 0.000 0.243 21 I C 2.598 178.657 176.117 -0.097 0.000 1.085 21 I CA 1.274 62.459 61.300 -0.192 0.000 1.347 21 I CB -1.489 36.474 38.000 -0.061 0.000 1.044 21 I HN 0.230 nan 8.210 nan 0.000 0.408 22 Q N 0.741 120.521 119.800 -0.034 0.000 2.096 22 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 22 Q C 2.196 178.160 176.000 -0.061 0.000 0.982 22 Q CA 1.714 57.519 55.803 0.002 0.000 0.850 22 Q CB -0.566 28.208 28.738 0.059 0.000 0.901 22 Q HN 0.426 nan 8.270 nan 0.000 0.422 23 L N -0.552 120.585 121.223 -0.143 0.000 2.017 23 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 23 L C 1.884 178.633 176.870 -0.202 0.000 1.073 23 L CA 1.486 56.179 54.840 -0.246 0.000 0.745 23 L CB -0.614 41.071 42.059 -0.624 0.000 0.894 23 L HN 0.308 nan 8.230 nan 0.000 0.432 24 I N -0.778 119.651 120.570 -0.235 0.000 2.252 24 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 24 I C 2.213 178.275 176.117 -0.092 0.000 1.102 24 I CA 1.494 62.682 61.300 -0.187 0.000 1.385 24 I CB -0.756 37.070 38.000 -0.290 0.000 1.064 24 I HN 0.520 nan 8.210 nan 0.000 0.414 25 Q N -0.791 118.971 119.800 -0.064 0.000 2.113 25 Q HA 0.161 4.499 4.340 -0.002 0.000 0.225 25 Q C 0.325 176.340 176.000 0.025 0.000 0.786 25 Q CA 0.132 55.925 55.803 -0.016 0.000 0.989 25 Q CB 0.218 28.949 28.738 -0.012 0.000 1.174 25 Q HN 0.329 nan 8.270 nan 0.000 0.470 26 N N 0.850 119.561 118.700 0.019 0.000 2.741 26 N HA -0.222 4.517 4.740 -0.002 0.000 0.251 26 N C -1.243 174.332 175.510 0.109 0.000 1.112 26 N CA 1.152 54.228 53.050 0.042 0.000 0.750 26 N CB -0.983 37.521 38.487 0.029 0.000 1.119 26 N HN 0.625 nan 8.380 nan 0.000 0.561 27 H N -0.342 118.738 119.070 0.017 0.000 2.529 27 H HA 0.285 4.840 4.556 -0.002 0.000 0.348 27 H C -1.125 174.262 175.328 0.098 0.000 1.079 27 H CA -0.546 55.530 56.048 0.046 0.000 1.198 27 H CB 0.931 30.699 29.762 0.009 0.000 1.521 27 H HN 0.003 nan 8.280 nan 0.000 0.514 28 F N 5.988 125.705 119.950 -0.387 0.000 2.424 28 F HA 0.237 4.763 4.527 -0.002 0.000 0.356 28 F C -0.847 174.607 175.800 -0.576 0.000 1.110 28 F CA -0.545 57.236 58.000 -0.367 0.000 1.161 28 F CB 0.623 39.499 39.000 -0.207 0.000 1.115 28 F HN 0.268 nan 8.300 nan 0.000 0.507 29 V N 8.055 127.363 119.914 -1.010 0.000 2.299 29 V HA 0.058 4.176 4.120 -0.002 0.000 0.255 29 V C 0.655 176.122 176.094 -1.044 0.000 1.100 29 V CA -0.233 61.614 62.300 -0.755 0.000 0.938 29 V CB 0.251 31.888 31.823 -0.309 0.000 1.139 29 V HN 0.809 nan 8.190 nan 0.000 0.490 30 D N 3.209 123.083 120.400 -0.877 0.000 2.323 30 D HA -0.077 4.562 4.640 -0.002 0.000 0.209 30 D C 0.630 176.798 176.300 -0.219 0.000 0.973 30 D CA 0.029 53.678 54.000 -0.584 0.000 0.874 30 D CB 0.396 41.080 40.800 -0.192 0.000 0.930 30 D HN 0.696 nan 8.370 nan 0.000 0.521 31 E N 0.575 120.683 120.200 -0.155 0.000 2.390 31 E HA -0.046 4.303 4.350 -0.002 0.000 0.261 31 E C -0.638 175.995 176.600 0.054 0.000 1.076 31 E CA -0.582 55.806 56.400 -0.021 0.000 0.905 31 E CB 0.850 30.549 29.700 -0.003 0.000 0.984 31 E HN 0.057 nan 8.360 nan 0.000 0.427 32 Y N 2.280 122.554 120.300 -0.044 0.000 2.676 32 Y HA 0.190 4.739 4.550 -0.002 0.000 0.338 32 Y C -1.037 174.863 175.900 -0.000 0.000 1.057 32 Y CA -1.668 56.420 58.100 -0.020 0.000 1.314 32 Y CB 0.105 38.565 38.460 -0.000 0.000 1.164 32 Y HN 0.431 nan 8.280 nan 0.000 0.509 33 D N 8.125 128.688 120.400 0.272 0.000 2.473 33 D HA 0.336 4.974 4.640 -0.002 0.000 0.226 33 D C -2.660 173.716 176.300 0.126 0.000 1.089 33 D CA -2.060 51.989 54.000 0.080 0.000 0.883 33 D CB 0.970 41.816 40.800 0.076 0.000 1.029 33 D HN 0.269 nan 8.370 nan 0.000 0.517 34 P HA 0.086 nan 4.420 nan 0.000 0.266 34 P C -0.451 176.946 177.300 0.162 0.000 1.195 34 P CA -0.051 63.120 63.100 0.119 0.000 0.768 34 P CB 0.624 32.294 31.700 -0.050 0.000 0.838 35 T N 2.750 117.428 114.554 0.208 0.000 2.875 35 T HA 0.302 4.651 4.350 -0.002 0.000 0.284 35 T C 1.354 176.200 174.700 0.243 0.000 0.995 35 T CA -0.140 62.073 62.100 0.188 0.000 1.060 35 T CB 0.808 69.783 68.868 0.180 0.000 0.967 35 T HN 0.169 nan 8.240 nan 0.000 0.476 36 I N 1.196 121.873 120.570 0.178 0.000 2.834 36 I HA 0.215 4.384 4.170 -0.002 0.000 0.239 36 I C 0.809 176.992 176.117 0.111 0.000 1.073 36 I CA 0.236 61.634 61.300 0.164 0.000 1.459 36 I CB 0.356 38.338 38.000 -0.029 0.000 1.288 36 I HN 0.749 nan 8.210 nan 0.000 0.455 37 E N -0.221 120.005 120.200 0.042 0.000 2.363 37 E HA 0.549 4.898 4.350 -0.002 0.000 0.281 37 E C -1.781 174.810 176.600 -0.015 0.000 0.953 37 E CA -0.813 55.606 56.400 0.032 0.000 0.778 37 E CB 1.689 31.395 29.700 0.009 0.000 1.220 37 E HN -0.057 nan 8.360 nan 0.000 0.431 38 D N 0.892 121.287 120.400 -0.009 0.000 2.646 38 D HA 0.455 5.094 4.640 -0.002 0.000 0.245 38 D C -1.413 174.769 176.300 -0.197 0.000 1.099 38 D CA -0.476 53.438 54.000 -0.144 0.000 0.849 38 D CB 2.005 42.740 40.800 -0.108 0.000 1.448 38 D HN 0.485 nan 8.370 nan 0.000 0.489 39 S N 1.248 116.737 115.700 -0.351 0.000 2.500 39 S HA 0.706 5.175 4.470 -0.002 0.000 0.301 39 S C -1.342 172.986 174.600 -0.453 0.000 1.092 39 S CA -0.682 57.371 58.200 -0.244 0.000 1.030 39 S CB 0.768 63.911 63.200 -0.094 0.000 1.031 39 S HN 0.357 nan 8.310 nan 0.000 0.483 40 Y N 0.842 121.149 120.300 0.013 0.000 2.524 40 Y HA 0.680 5.230 4.550 -0.001 0.000 0.344 40 Y C 0.624 176.523 175.900 -0.002 0.000 1.012 40 Y CA -1.103 56.998 58.100 0.001 0.000 1.068 40 Y CB 1.716 40.171 38.460 -0.009 0.000 1.249 40 Y HN 0.509 nan 8.280 nan 0.000 0.468 41 R N 2.058 122.646 120.500 0.147 0.000 2.561 41 R HA 0.532 4.871 4.340 -0.002 0.000 0.297 41 R C -1.279 175.063 176.300 0.070 0.000 0.969 41 R CA -1.023 55.127 56.100 0.083 0.000 0.879 41 R CB 2.579 32.905 30.300 0.043 0.000 1.178 41 R HN 0.684 nan 8.270 nan 0.000 0.445 42 K N 1.894 122.319 120.400 0.043 0.000 2.525 42 K HA 0.128 4.447 4.320 -0.002 0.000 0.254 42 K C -1.388 175.219 176.600 0.012 0.000 0.934 42 K CA -0.513 55.785 56.287 0.018 0.000 0.802 42 K CB 2.661 35.155 32.500 -0.010 0.000 1.295 42 K HN 0.537 nan 8.250 nan 0.000 0.433 43 Q N 3.492 123.297 119.800 0.008 0.000 2.294 43 Q HA 0.414 4.753 4.340 -0.002 0.000 0.257 43 Q C -0.804 175.195 176.000 -0.001 0.000 0.955 43 Q CA -0.592 55.214 55.803 0.005 0.000 0.936 43 Q CB 0.974 29.714 28.738 0.004 0.000 1.188 43 Q HN 0.447 nan 8.270 nan 0.000 0.420 44 V N 1.038 120.947 119.914 -0.008 0.000 3.160 44 V HA 0.778 4.897 4.120 -0.002 0.000 0.310 44 V C -1.110 174.959 176.094 -0.041 0.000 1.181 44 V CA -1.033 61.251 62.300 -0.026 0.000 1.047 44 V CB 1.715 33.500 31.823 -0.063 0.000 1.068 44 V HN 0.529 nan 8.190 nan 0.000 0.441 45 V N 2.410 122.291 119.914 -0.055 0.000 2.444 45 V HA 0.707 4.825 4.120 -0.002 0.000 0.294 45 V C -0.839 175.167 176.094 -0.146 0.000 1.022 45 V CA -0.365 61.896 62.300 -0.065 0.000 0.850 45 V CB 0.963 32.775 31.823 -0.019 0.000 0.992 45 V HN 0.805 nan 8.190 nan 0.000 0.426 46 I N 6.062 126.513 120.570 -0.199 0.000 2.418 46 I HA 0.493 4.662 4.170 -0.002 0.000 0.287 46 I C -0.240 175.799 176.117 -0.129 0.000 1.008 46 I CA -0.674 60.428 61.300 -0.329 0.000 1.104 46 I CB 1.684 39.361 38.000 -0.538 0.000 1.264 46 I HN 0.633 nan 8.210 nan 0.000 0.438 47 D N 5.547 125.918 120.400 -0.049 0.000 2.686 47 D HA -0.208 4.431 4.640 -0.002 0.000 0.235 47 D C 1.157 177.454 176.300 -0.005 0.000 1.160 47 D CA 1.477 55.473 54.000 -0.006 0.000 0.645 47 D CB -0.857 39.937 40.800 -0.009 0.000 1.039 47 D HN 1.178 nan 8.370 nan 0.000 0.423 48 G N 0.165 108.963 108.800 -0.004 0.000 2.205 48 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.261 48 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.261 48 G C 0.114 175.016 174.900 0.003 0.000 0.980 48 G CA 0.605 45.707 45.100 0.003 0.000 0.632 48 G HN 0.618 nan 8.290 nan 0.000 0.533 49 E N 1.277 121.477 120.200 -0.000 0.000 2.134 49 E HA 0.507 4.855 4.350 -0.002 0.000 0.278 49 E C -0.140 176.466 176.600 0.010 0.000 0.959 49 E CA -0.369 56.041 56.400 0.017 0.000 0.783 49 E CB 0.553 30.282 29.700 0.049 0.000 1.095 49 E HN 0.093 nan 8.360 nan 0.000 0.399 50 T N 4.312 118.872 114.554 0.010 0.000 2.817 50 T HA 0.196 4.545 4.350 -0.002 0.000 0.295 50 T C -0.042 174.670 174.700 0.021 0.000 0.958 50 T CA -0.219 61.885 62.100 0.007 0.000 1.157 50 T CB -0.538 68.331 68.868 0.003 0.000 0.898 50 T HN 0.597 nan 8.240 nan 0.000 0.536 51 C N 2.993 122.312 119.300 0.031 0.000 3.323 51 C HA 0.853 5.312 4.460 -0.002 0.000 0.324 51 C C -1.212 173.806 174.990 0.046 0.000 1.428 51 C CA -1.328 57.722 59.018 0.055 0.000 1.368 51 C CB 0.554 28.408 27.740 0.190 0.000 1.731 51 C HN 0.651 nan 8.230 nan 0.000 0.455 52 L N 1.412 122.657 121.223 0.037 0.000 2.305 52 L HA 0.731 5.070 4.340 -0.002 0.000 0.284 52 L C -0.974 175.946 176.870 0.083 0.000 1.013 52 L CA -0.717 54.142 54.840 0.032 0.000 0.819 52 L CB 1.177 43.233 42.059 -0.006 0.000 1.227 52 L HN 0.693 nan 8.230 nan 0.000 0.417 53 L N 4.900 126.172 121.223 0.082 0.000 2.255 53 L HA 0.391 4.730 4.340 -0.002 0.000 0.289 53 L C -0.180 176.739 176.870 0.081 0.000 1.046 53 L CA 0.056 54.958 54.840 0.103 0.000 0.816 53 L CB 0.810 42.906 42.059 0.060 0.000 1.197 53 L HN 0.502 nan 8.230 nan 0.000 0.427 54 D N 5.052 125.504 120.400 0.087 0.000 2.396 54 D HA 0.313 4.952 4.640 -0.002 0.000 0.225 54 D C -0.521 175.837 176.300 0.097 0.000 1.121 54 D CA -0.173 53.873 54.000 0.076 0.000 0.853 54 D CB 0.675 41.503 40.800 0.047 0.000 1.043 54 D HN 0.314 nan 8.370 nan 0.000 0.500 55 I N 4.393 125.043 120.570 0.133 0.000 2.355 55 I HA 0.204 4.373 4.170 -0.002 0.000 0.288 55 I C 0.047 176.275 176.117 0.185 0.000 0.999 55 I CA -0.727 60.678 61.300 0.175 0.000 1.163 55 I CB 2.182 40.311 38.000 0.215 0.000 1.316 55 I HN 0.160 nan 8.210 nan 0.000 0.454 56 L N 6.280 127.581 121.223 0.130 0.000 2.259 56 L HA 0.342 4.681 4.340 -0.002 0.000 0.288 56 L C -0.610 176.350 176.870 0.150 0.000 1.051 56 L CA -0.106 54.802 54.840 0.113 0.000 0.824 56 L CB 0.951 43.060 42.059 0.083 0.000 1.206 56 L HN 0.587 nan 8.230 nan 0.000 0.429 57 D N 3.379 123.891 120.400 0.186 0.000 2.249 57 D HA 0.291 4.930 4.640 -0.002 0.000 0.246 57 D C -0.074 176.316 176.300 0.150 0.000 1.114 57 D CA 0.006 54.124 54.000 0.197 0.000 0.854 57 D CB 1.421 42.394 40.800 0.288 0.000 1.132 57 D HN 0.583 nan 8.370 nan 0.000 0.461 58 T N 0.223 114.861 114.554 0.140 0.000 2.949 58 T HA 0.744 5.093 4.350 -0.002 0.000 0.287 58 T C 0.059 174.846 174.700 0.145 0.000 1.034 58 T CA -1.057 61.128 62.100 0.142 0.000 1.018 58 T CB 1.359 70.321 68.868 0.158 0.000 1.135 58 T HN 0.401 nan 8.240 nan 0.000 0.532 59 A N 1.296 124.218 122.820 0.169 0.000 2.404 59 A HA 0.616 4.935 4.320 -0.002 0.000 0.273 59 A C 1.400 179.057 177.584 0.123 0.000 1.144 59 A CA -0.113 52.029 52.037 0.174 0.000 0.806 59 A CB -0.744 18.416 19.000 0.266 0.000 1.080 59 A HN 1.304 nan 8.150 nan 0.000 0.509 60 G N 2.187 111.044 108.800 0.095 0.000 3.268 60 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.295 60 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.295 60 G C 0.671 175.631 174.900 0.101 0.000 0.916 60 G CA 1.769 46.918 45.100 0.082 0.000 0.901 60 G HN 1.044 nan 8.290 nan 0.000 1.124 61 Q N -1.774 118.053 119.800 0.045 0.000 2.126 61 Q HA 0.338 4.677 4.340 -0.002 0.000 0.233 61 Q C 0.271 176.185 176.000 -0.144 0.000 0.788 61 Q CA -0.015 55.800 55.803 0.021 0.000 0.968 61 Q CB 0.174 28.980 28.738 0.113 0.000 1.163 61 Q HN 0.389 nan 8.270 nan 0.000 0.471 62 E N 2.166 122.254 120.200 -0.187 0.000 1.939 62 E HA -0.032 4.317 4.350 -0.002 0.000 0.259 62 E C 0.461 176.528 176.600 -0.888 0.000 1.259 62 E CA 0.189 56.332 56.400 -0.429 0.000 0.971 62 E CB 0.203 29.799 29.700 -0.174 0.000 1.055 62 E HN 0.481 nan 8.360 nan 0.000 0.420 63 E N 2.641 121.890 120.200 -1.585 0.000 2.207 63 E HA -0.033 4.316 4.350 -0.002 0.000 0.197 63 E C -0.096 176.412 176.600 -0.152 0.000 0.914 63 E CA 0.290 56.324 56.400 -0.610 0.000 0.914 63 E CB 0.185 29.694 29.700 -0.319 0.000 0.893 63 E HN 0.575 nan 8.360 nan 0.000 0.479 64 Y N 1.822 122.175 120.300 0.088 0.000 2.473 64 Y HA 0.160 4.709 4.550 -0.001 0.000 0.345 64 Y C 1.352 177.292 175.900 0.067 0.000 0.932 64 Y CA -0.470 57.668 58.100 0.062 0.000 1.124 64 Y CB 1.031 39.523 38.460 0.053 0.000 1.162 64 Y HN 0.148 nan 8.280 nan 0.000 0.629 65 S N 0.419 116.228 115.700 0.181 0.000 2.380 65 S HA -0.343 4.125 4.470 -0.002 0.000 0.229 65 S C 1.920 176.600 174.600 0.134 0.000 1.050 65 S CA 1.213 59.492 58.200 0.132 0.000 1.100 65 S CB -0.622 62.623 63.200 0.075 0.000 0.984 65 S HN 0.536 nan 8.310 nan 0.000 0.434 66 A N 1.585 124.476 122.820 0.119 0.000 2.102 66 A HA 0.218 4.537 4.320 -0.002 0.000 0.216 66 A C 1.318 178.967 177.584 0.108 0.000 1.575 66 A CA 1.116 53.214 52.037 0.102 0.000 1.666 66 A CB -0.978 18.069 19.000 0.079 0.000 0.723 66 A HN 0.687 nan 8.150 nan 0.000 0.642 67 M N -0.876 118.805 119.600 0.135 0.000 2.146 67 M HA 0.170 4.648 4.480 -0.002 0.000 0.194 67 M C -0.572 175.849 176.300 0.202 0.000 1.652 67 M CA 0.564 55.927 55.300 0.106 0.000 0.986 67 M CB 0.258 32.908 32.600 0.083 0.000 1.496 67 M HN 0.357 nan 8.290 nan 0.000 0.576 68 R N 1.875 122.526 120.500 0.251 0.000 2.391 68 R HA 0.473 4.812 4.340 -0.002 0.000 0.310 68 R C -1.037 175.443 176.300 0.298 0.000 1.174 68 R CA 0.025 56.346 56.100 0.369 0.000 1.118 68 R CB -0.301 30.168 30.300 0.281 0.000 1.134 68 R HN 0.099 nan 8.270 nan 0.000 0.524 69 D N 0.630 121.209 120.400 0.298 0.000 2.563 69 D HA 0.049 4.688 4.640 -0.002 0.000 0.256 69 D C 0.265 176.496 176.300 -0.115 0.000 1.400 69 D CA 0.142 54.190 54.000 0.080 0.000 0.800 69 D CB 0.650 41.507 40.800 0.094 0.000 1.145 69 D HN 0.661 nan 8.370 nan 0.000 0.501 70 Q N -0.825 118.764 119.800 -0.351 0.000 1.692 70 Q HA 0.005 4.344 4.340 -0.002 0.000 0.181 70 Q C -0.518 175.180 176.000 -0.503 0.000 0.663 70 Q CA 0.029 55.514 55.803 -0.531 0.000 0.747 70 Q CB 0.608 28.835 28.738 -0.852 0.000 1.202 70 Q HN 0.137 nan 8.270 nan 0.000 0.392 71 Y N 0.695 121.046 120.300 0.084 0.000 2.767 71 Y HA 0.373 4.922 4.550 -0.003 0.000 0.354 71 Y C 0.860 176.846 175.900 0.143 0.000 1.292 71 Y CA 0.169 58.322 58.100 0.089 0.000 1.749 71 Y CB 0.444 38.947 38.460 0.072 0.000 1.841 71 Y HN 0.208 nan 8.280 nan 0.000 0.454 72 M N -0.891 118.835 119.600 0.209 0.000 1.416 72 M HA -0.037 4.442 4.480 -0.002 0.000 0.212 72 M C 1.159 177.626 176.300 0.278 0.000 0.851 72 M CA 0.331 55.835 55.300 0.340 0.000 0.831 72 M CB 0.085 32.819 32.600 0.224 0.000 1.820 72 M HN 0.166 nan 8.290 nan 0.000 0.728 73 R N 0.404 120.956 120.500 0.088 0.000 2.275 73 R HA 0.214 4.553 4.340 -0.002 0.000 0.199 73 R C 1.470 177.807 176.300 0.061 0.000 0.989 73 R CA 2.122 58.257 56.100 0.059 0.000 1.016 73 R CB -0.679 29.610 30.300 -0.020 0.000 0.918 73 R HN 0.658 nan 8.270 nan 0.000 0.473 74 T N -3.254 111.332 114.554 0.054 0.000 2.937 74 T HA 0.173 4.522 4.350 -0.002 0.000 0.260 74 T C 1.229 175.956 174.700 0.045 0.000 1.051 74 T CA 0.360 62.492 62.100 0.052 0.000 1.141 74 T CB -0.602 68.308 68.868 0.070 0.000 0.879 74 T HN 0.207 nan 8.240 nan 0.000 0.459 75 G N 0.993 109.812 108.800 0.031 0.000 2.353 75 G HA2 0.206 4.165 3.960 -0.002 0.000 0.239 75 G HA3 0.206 4.165 3.960 -0.002 0.000 0.239 75 G C 0.264 175.100 174.900 -0.107 0.000 1.295 75 G CA -0.383 44.607 45.100 -0.183 0.000 0.884 75 G HN 0.535 nan 8.290 nan 0.000 0.537 76 E N 1.065 121.192 120.200 -0.122 0.000 2.307 76 E HA 0.190 4.538 4.350 -0.002 0.000 0.195 76 E C 1.226 177.825 176.600 -0.002 0.000 0.975 76 E CA 0.469 56.877 56.400 0.013 0.000 0.878 76 E CB 0.680 30.421 29.700 0.068 0.000 0.845 76 E HN 0.551 nan 8.360 nan 0.000 0.488 77 G N 0.534 109.185 108.800 -0.248 0.000 2.719 77 G HA2 0.519 4.477 3.960 -0.002 0.000 0.298 77 G HA3 0.519 4.477 3.960 -0.002 0.000 0.298 77 G C -1.487 173.176 174.900 -0.396 0.000 1.411 77 G CA -0.659 44.374 45.100 -0.112 0.000 0.991 77 G HN -0.072 nan 8.290 nan 0.000 0.509 78 F N 0.819 120.794 119.950 0.042 0.000 2.507 78 F HA 0.567 5.093 4.527 -0.002 0.000 0.325 78 F C -0.290 175.511 175.800 0.002 0.000 1.116 78 F CA -1.098 56.921 58.000 0.031 0.000 0.930 78 F CB 2.415 41.435 39.000 0.034 0.000 1.146 78 F HN 0.225 nan 8.300 nan 0.000 0.447 79 L N 3.724 125.007 121.223 0.100 0.000 2.265 79 L HA 0.502 4.841 4.340 -0.002 0.000 0.289 79 L C -0.936 175.965 176.870 0.052 0.000 1.033 79 L CA -0.406 54.434 54.840 -0.001 0.000 0.814 79 L CB 0.665 42.624 42.059 -0.168 0.000 1.203 79 L HN 0.701 nan 8.230 nan 0.000 0.423 80 C N 4.461 123.812 119.300 0.085 0.000 2.264 80 C HA 0.717 5.176 4.460 -0.002 0.000 0.324 80 C C 0.149 175.204 174.990 0.107 0.000 1.267 80 C CA -1.097 57.971 59.018 0.083 0.000 1.618 80 C CB 0.629 28.454 27.740 0.141 0.000 2.278 80 C HN 0.504 nan 8.230 nan 0.000 0.499 81 V N 4.411 124.346 119.914 0.035 0.000 2.628 81 V HA 0.746 4.865 4.120 -0.002 0.000 0.306 81 V C -0.297 175.871 176.094 0.122 0.000 1.045 81 V CA -0.374 61.938 62.300 0.021 0.000 0.905 81 V CB 1.476 33.262 31.823 -0.061 0.000 0.997 81 V HN 0.814 nan 8.190 nan 0.000 0.436 82 F N 1.978 121.979 119.950 0.084 0.000 2.650 82 F HA 0.997 5.523 4.527 -0.002 0.000 0.320 82 F C -0.244 175.612 175.800 0.095 0.000 1.091 82 F CA -1.326 56.739 58.000 0.109 0.000 0.962 82 F CB 1.533 40.666 39.000 0.223 0.000 1.363 82 F HN 0.593 nan 8.300 nan 0.000 0.482 83 A N 1.468 124.355 122.820 0.113 0.000 2.324 83 A HA 0.619 4.938 4.320 -0.002 0.000 0.330 83 A C 0.604 178.266 177.584 0.131 0.000 1.165 83 A CA -0.611 51.398 52.037 -0.047 0.000 0.813 83 A CB 0.572 19.575 19.000 0.005 0.000 1.197 83 A HN 1.136 nan 8.150 nan 0.000 0.484 84 I N -0.275 120.306 120.570 0.018 0.000 3.176 84 I HA -0.052 4.117 4.170 -0.002 0.000 0.275 84 I C 0.850 177.030 176.117 0.105 0.000 1.298 84 I CA 1.565 62.951 61.300 0.142 0.000 1.445 84 I CB -0.546 37.489 38.000 0.059 0.000 1.075 84 I HN 0.729 nan 8.210 nan 0.000 0.482 85 N N 0.485 119.230 118.700 0.075 0.000 2.321 85 N HA 0.088 4.827 4.740 -0.002 0.000 0.242 85 N C 0.035 175.590 175.510 0.075 0.000 1.141 85 N CA -0.428 52.655 53.050 0.055 0.000 0.864 85 N CB 0.153 38.656 38.487 0.026 0.000 1.100 85 N HN 0.190 nan 8.380 nan 0.000 0.510 86 N N 0.460 119.235 118.700 0.125 0.000 2.685 86 N HA 0.097 4.836 4.740 -0.002 0.000 0.252 86 N C 0.045 175.658 175.510 0.172 0.000 1.261 86 N CA -0.190 52.937 53.050 0.129 0.000 0.768 86 N CB 1.274 39.841 38.487 0.133 0.000 1.304 86 N HN -0.033 nan 8.380 nan 0.000 0.536 87 T N 1.418 116.045 114.554 0.122 0.000 2.653 87 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 87 T C 1.619 176.419 174.700 0.166 0.000 1.035 87 T CA 1.356 63.529 62.100 0.122 0.000 1.154 87 T CB 0.098 69.006 68.868 0.068 0.000 0.862 87 T HN 0.464 nan 8.240 nan 0.000 0.441 88 K N 0.800 121.279 120.400 0.132 0.000 2.063 88 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 88 K C 2.599 179.292 176.600 0.155 0.000 1.048 88 K CA 1.821 58.181 56.287 0.121 0.000 0.928 88 K CB -0.281 32.277 32.500 0.097 0.000 0.713 88 K HN 0.485 nan 8.250 nan 0.000 0.442 89 S N -0.004 115.813 115.700 0.195 0.000 2.423 89 S HA -0.158 4.310 4.470 -0.002 0.000 0.231 89 S C 1.856 176.626 174.600 0.284 0.000 1.014 89 S CA 0.772 59.117 58.200 0.243 0.000 0.965 89 S CB -0.554 62.800 63.200 0.256 0.000 0.785 89 S HN 0.421 nan 8.310 nan 0.000 0.495 90 F N 2.770 122.747 119.950 0.044 0.000 2.186 90 F HA 0.096 4.621 4.527 -0.002 0.000 0.299 90 F C 2.141 177.861 175.800 -0.133 0.000 1.090 90 F CA 1.521 59.352 58.000 -0.283 0.000 1.307 90 F CB -0.441 38.248 39.000 -0.519 0.000 1.019 90 F HN 0.242 nan 8.300 nan 0.000 0.489 91 E N -0.313 119.866 120.200 -0.034 0.000 2.204 91 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 91 E C 1.523 178.105 176.600 -0.030 0.000 0.989 91 E CA 1.099 57.443 56.400 -0.093 0.000 0.824 91 E CB -0.217 29.494 29.700 0.019 0.000 0.756 91 E HN 0.420 nan 8.360 nan 0.000 0.477 92 D N 0.730 121.171 120.400 0.069 0.000 2.269 92 D HA -0.089 4.550 4.640 -0.002 0.000 0.208 92 D C 1.799 178.245 176.300 0.243 0.000 0.963 92 D CA 0.404 54.498 54.000 0.157 0.000 0.864 92 D CB 0.011 40.988 40.800 0.295 0.000 0.936 92 D HN 0.117 nan 8.370 nan 0.000 0.505 93 I N 1.010 121.687 120.570 0.178 0.000 2.236 93 I HA -0.293 3.876 4.170 -0.002 0.000 0.249 93 I C 2.273 178.533 176.117 0.239 0.000 1.102 93 I CA 1.380 62.825 61.300 0.241 0.000 1.365 93 I CB -1.086 36.947 38.000 0.054 0.000 1.051 93 I HN 0.298 nan 8.210 nan 0.000 0.420 94 H N 0.875 119.965 119.070 0.034 0.000 2.387 94 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 94 H C 2.196 177.497 175.328 -0.046 0.000 1.090 94 H CA 1.644 57.708 56.048 0.028 0.000 1.332 94 H CB 0.362 30.121 29.762 -0.005 0.000 1.386 94 H HN 0.427 nan 8.280 nan 0.000 0.516 95 Q N -0.328 119.373 119.800 -0.166 0.000 2.050 95 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 95 Q C 2.106 177.890 176.000 -0.360 0.000 0.980 95 Q CA 1.932 57.528 55.803 -0.345 0.000 0.840 95 Q CB -0.140 28.365 28.738 -0.388 0.000 0.898 95 Q HN 0.544 nan 8.270 nan 0.000 0.424 96 Y N 0.280 120.519 120.300 -0.101 0.000 2.081 96 Y HA -0.261 4.288 4.550 -0.002 0.000 0.280 96 Y C 2.450 178.242 175.900 -0.180 0.000 1.163 96 Y CA 1.353 59.398 58.100 -0.091 0.000 1.135 96 Y CB -0.316 38.135 38.460 -0.015 0.000 0.970 96 Y HN 0.039 nan 8.280 nan 0.000 0.498 97 R N 0.599 121.052 120.500 -0.079 0.000 2.096 97 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 97 R C 1.863 177.971 176.300 -0.320 0.000 1.127 97 R CA 1.588 57.522 56.100 -0.277 0.000 0.968 97 R CB -0.080 29.901 30.300 -0.532 0.000 0.861 97 R HN 0.361 nan 8.270 nan 0.000 0.440 98 E N 0.462 120.454 120.200 -0.348 0.000 2.077 98 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 98 E C 1.863 178.324 176.600 -0.232 0.000 0.989 98 E CA 1.056 57.266 56.400 -0.316 0.000 0.800 98 E CB -0.254 29.212 29.700 -0.390 0.000 0.746 98 E HN 0.283 nan 8.360 nan 0.000 0.452 99 Q N 0.969 120.643 119.800 -0.210 0.000 2.002 99 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 99 Q C 2.222 178.122 176.000 -0.167 0.000 0.988 99 Q CA 1.533 57.244 55.803 -0.152 0.000 0.843 99 Q CB -0.518 28.153 28.738 -0.113 0.000 0.908 99 Q HN 0.296 nan 8.270 nan 0.000 0.420 100 I N 0.437 120.869 120.570 -0.229 0.000 2.151 100 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 100 I C 2.214 178.141 176.117 -0.316 0.000 1.080 100 I CA 1.766 62.831 61.300 -0.393 0.000 1.339 100 I CB -0.386 37.214 38.000 -0.667 0.000 1.039 100 I HN 0.214 nan 8.210 nan 0.000 0.409 101 K N 0.105 120.349 120.400 -0.260 0.000 2.147 101 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 101 K C 2.237 178.753 176.600 -0.139 0.000 1.049 101 K CA 1.080 57.254 56.287 -0.188 0.000 0.936 101 K CB -0.261 32.136 32.500 -0.171 0.000 0.722 101 K HN 0.326 nan 8.250 nan 0.000 0.446 102 R N 1.070 121.488 120.500 -0.138 0.000 2.057 102 R HA -0.083 4.256 4.340 -0.002 0.000 0.229 102 R C 2.043 178.293 176.300 -0.083 0.000 1.136 102 R CA 1.149 57.189 56.100 -0.100 0.000 0.952 102 R CB -0.004 30.238 30.300 -0.096 0.000 0.848 102 R HN -0.043 nan 8.270 nan 0.000 0.430 103 V N 1.325 121.186 119.914 -0.089 0.000 3.041 103 V HA -0.070 4.049 4.120 -0.002 0.000 0.260 103 V C 1.155 177.222 176.094 -0.044 0.000 1.105 103 V CA 1.303 63.567 62.300 -0.059 0.000 1.125 103 V CB -0.489 31.310 31.823 -0.040 0.000 0.730 103 V HN 0.274 nan 8.190 nan 0.000 0.479 104 K N 0.155 120.517 120.400 -0.063 0.000 2.264 104 K HA 0.372 4.691 4.320 -0.002 0.000 0.272 104 K C 0.072 176.647 176.600 -0.041 0.000 1.003 104 K CA -0.460 55.807 56.287 -0.033 0.000 1.266 104 K CB 0.323 32.809 32.500 -0.024 0.000 1.820 104 K HN -0.088 nan 8.250 nan 0.000 0.818 105 D N -0.214 120.167 120.400 -0.031 0.000 2.563 105 D HA 0.088 4.727 4.640 -0.002 0.000 0.256 105 D C -1.127 175.156 176.300 -0.029 0.000 1.400 105 D CA 0.080 54.062 54.000 -0.031 0.000 0.800 105 D CB 0.740 41.529 40.800 -0.019 0.000 1.145 105 D HN 0.343 nan 8.370 nan 0.000 0.501 106 S N -0.299 115.380 115.700 -0.034 0.000 2.599 106 S HA 0.360 4.829 4.470 -0.002 0.000 0.287 106 S C 0.178 174.752 174.600 -0.043 0.000 1.105 106 S CA -0.611 57.573 58.200 -0.026 0.000 0.899 106 S CB 1.675 64.872 63.200 -0.006 0.000 1.100 106 S HN 0.022 nan 8.310 nan 0.000 0.482 107 D N 0.681 121.062 120.400 -0.031 0.000 2.339 107 D HA 0.074 4.713 4.640 -0.002 0.000 0.217 107 D C -0.301 175.990 176.300 -0.015 0.000 1.050 107 D CA 0.079 54.057 54.000 -0.037 0.000 0.856 107 D CB -0.046 40.740 40.800 -0.023 0.000 0.922 107 D HN 0.463 nan 8.370 nan 0.000 0.518 108 D N 1.053 121.453 120.400 0.000 0.000 2.485 108 D HA 0.208 4.847 4.640 -0.002 0.000 0.256 108 D C -0.903 175.414 176.300 0.028 0.000 1.141 108 D CA -0.374 53.638 54.000 0.021 0.000 0.942 108 D CB 1.176 41.994 40.800 0.031 0.000 1.003 108 D HN -0.156 nan 8.370 nan 0.000 0.507 109 V N 3.373 123.299 119.914 0.022 0.000 2.547 109 V HA 0.379 4.497 4.120 -0.002 0.000 0.299 109 V C -2.015 174.148 176.094 0.114 0.000 1.040 109 V CA -1.806 60.531 62.300 0.062 0.000 0.913 109 V CB 1.814 33.634 31.823 -0.005 0.000 0.992 109 V HN 0.301 nan 8.190 nan 0.000 0.449 110 P HA 0.334 nan 4.420 nan 0.000 0.267 110 P C -0.652 176.773 177.300 0.210 0.000 1.209 110 P CA 0.207 63.400 63.100 0.155 0.000 0.763 110 P CB 0.364 32.149 31.700 0.142 0.000 0.816 111 M N 3.085 122.778 119.600 0.155 0.000 2.465 111 M HA 0.518 4.997 4.480 -0.002 0.000 0.284 111 M C -2.018 174.360 176.300 0.131 0.000 1.212 111 M CA -0.707 54.693 55.300 0.168 0.000 0.910 111 M CB 2.029 34.709 32.600 0.132 0.000 1.725 111 M HN -0.040 nan 8.290 nan 0.000 0.477 112 V N 3.411 123.398 119.914 0.121 0.000 2.841 112 V HA 0.554 4.673 4.120 -0.002 0.000 0.310 112 V C -1.428 174.757 176.094 0.151 0.000 1.090 112 V CA -0.840 61.525 62.300 0.109 0.000 0.930 112 V CB 2.119 33.959 31.823 0.029 0.000 1.014 112 V HN 0.793 nan 8.190 nan 0.000 0.425 113 L N 4.981 126.345 121.223 0.236 0.000 2.264 113 L HA 0.691 5.030 4.340 -0.002 0.000 0.289 113 L C -0.568 176.507 176.870 0.341 0.000 1.044 113 L CA 0.254 55.312 54.840 0.363 0.000 0.807 113 L CB 1.373 43.717 42.059 0.475 0.000 1.192 113 L HN 0.465 nan 8.230 nan 0.000 0.425 114 V N 4.555 124.592 119.914 0.205 0.000 2.448 114 V HA 0.675 4.794 4.120 -0.002 0.000 0.295 114 V C 0.480 176.433 176.094 -0.235 0.000 1.025 114 V CA -0.457 61.820 62.300 -0.039 0.000 0.859 114 V CB 1.587 33.330 31.823 -0.134 0.000 0.988 114 V HN 0.883 nan 8.190 nan 0.000 0.431 115 G N 3.001 111.562 108.800 -0.398 0.000 2.468 115 G HA2 0.455 4.414 3.960 -0.002 0.000 0.320 115 G HA3 0.455 4.414 3.960 -0.002 0.000 0.320 115 G C -0.536 174.046 174.900 -0.530 0.000 1.137 115 G CA -0.377 44.134 45.100 -0.981 0.000 0.984 115 G HN 0.638 nan 8.290 nan 0.000 0.462 116 N N 1.137 119.542 118.700 -0.490 0.000 2.476 116 N HA 0.374 5.113 4.740 -0.002 0.000 0.276 116 N C 0.598 175.995 175.510 -0.189 0.000 1.204 116 N CA -0.604 52.288 53.050 -0.263 0.000 0.974 116 N CB 0.638 39.010 38.487 -0.192 0.000 1.204 116 N HN 0.480 nan 8.380 nan 0.000 0.543 117 K N -0.428 119.892 120.400 -0.133 0.000 3.251 117 K HA -0.169 4.150 4.320 -0.002 0.000 0.282 117 K C 0.640 177.182 176.600 -0.097 0.000 1.201 117 K CA 0.784 57.011 56.287 -0.100 0.000 0.827 117 K CB -2.707 29.752 32.500 -0.068 0.000 1.286 117 K HN 0.697 nan 8.250 nan 0.000 0.503 118 C N -0.403 118.829 119.300 -0.113 0.000 2.511 118 C HA -0.006 4.453 4.460 -0.002 0.000 0.277 118 C C 1.883 176.821 174.990 -0.086 0.000 1.451 118 C CA 0.555 59.518 59.018 -0.092 0.000 1.735 118 C CB -0.631 27.046 27.740 -0.104 0.000 1.704 118 C HN 0.548 nan 8.230 nan 0.000 0.571 119 D N 0.866 121.205 120.400 -0.101 0.000 2.323 119 D HA 0.008 4.647 4.640 -0.002 0.000 0.209 119 D C 0.825 177.079 176.300 -0.076 0.000 0.973 119 D CA 0.211 54.151 54.000 -0.100 0.000 0.874 119 D CB -0.162 40.554 40.800 -0.140 0.000 0.930 119 D HN 0.536 nan 8.370 nan 0.000 0.521 120 L N 0.525 121.709 121.223 -0.064 0.000 2.436 120 L HA 0.292 4.631 4.340 -0.002 0.000 0.265 120 L C 1.463 178.314 176.870 -0.032 0.000 1.168 120 L CA -0.277 54.538 54.840 -0.042 0.000 0.815 120 L CB 1.276 43.317 42.059 -0.030 0.000 1.109 120 L HN -0.038 nan 8.230 nan 0.000 0.462 121 A N 1.836 124.642 122.820 -0.024 0.000 2.220 121 A HA 0.298 4.617 4.320 -0.002 0.000 0.211 121 A C 1.258 178.835 177.584 -0.012 0.000 1.176 121 A CA 0.553 52.579 52.037 -0.019 0.000 0.834 121 A CB 0.011 19.000 19.000 -0.017 0.000 0.868 121 A HN 0.706 nan 8.150 nan 0.000 0.488 122 A N 0.845 123.660 122.820 -0.008 0.000 3.135 122 A HA 0.361 4.680 4.320 -0.002 0.000 0.253 122 A C 0.671 178.256 177.584 0.002 0.000 1.638 122 A CA -0.447 51.589 52.037 -0.001 0.000 1.295 122 A CB -0.806 18.196 19.000 0.004 0.000 1.106 122 A HN 0.459 nan 8.150 nan 0.000 0.648 123 R N 0.731 121.229 120.500 -0.002 0.000 2.489 123 R HA 0.186 4.525 4.340 -0.002 0.000 0.287 123 R C 0.714 177.011 176.300 -0.004 0.000 1.053 123 R CA 1.161 57.262 56.100 0.001 0.000 1.036 123 R CB 0.406 30.703 30.300 -0.004 0.000 0.966 123 R HN 0.458 nan 8.270 nan 0.000 0.432 124 T N -0.369 114.184 114.554 -0.002 0.000 3.016 124 T HA 0.167 4.516 4.350 -0.002 0.000 0.271 124 T C 0.018 174.675 174.700 -0.071 0.000 0.968 124 T CA -0.317 61.770 62.100 -0.022 0.000 0.891 124 T CB 0.537 69.404 68.868 -0.001 0.000 1.149 124 T HN 0.211 nan 8.240 nan 0.000 0.524 125 V N 3.032 122.897 119.914 -0.082 0.000 2.347 125 V HA 0.459 4.578 4.120 -0.002 0.000 0.280 125 V C -0.300 175.694 176.094 -0.166 0.000 1.021 125 V CA -1.022 61.133 62.300 -0.242 0.000 0.847 125 V CB 1.389 33.021 31.823 -0.319 0.000 0.990 125 V HN 0.300 nan 8.190 nan 0.000 0.444 126 E N 2.114 122.192 120.200 -0.202 0.000 2.354 126 E HA 0.155 4.504 4.350 -0.002 0.000 0.269 126 E C 1.343 177.870 176.600 -0.121 0.000 1.036 126 E CA 0.023 56.352 56.400 -0.118 0.000 0.876 126 E CB 1.463 31.098 29.700 -0.109 0.000 1.009 126 E HN 0.612 nan 8.360 nan 0.000 0.416 127 S N 2.627 118.325 115.700 -0.004 0.000 2.399 127 S HA -0.306 4.163 4.470 -0.002 0.000 0.235 127 S C 1.756 176.328 174.600 -0.048 0.000 1.063 127 S CA 2.202 60.446 58.200 0.073 0.000 1.070 127 S CB -0.023 63.255 63.200 0.130 0.000 0.904 127 S HN 0.562 nan 8.310 nan 0.000 0.456 128 R N 0.144 120.602 120.500 -0.070 0.000 2.090 128 R HA -0.048 4.290 4.340 -0.002 0.000 0.228 128 R C 2.368 178.589 176.300 -0.132 0.000 1.110 128 R CA 1.633 57.687 56.100 -0.077 0.000 0.973 128 R CB -0.319 29.945 30.300 -0.059 0.000 0.869 128 R HN 0.530 nan 8.270 nan 0.000 0.440 129 Q N -0.045 119.633 119.800 -0.203 0.000 2.079 129 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 129 Q C 2.175 178.055 176.000 -0.200 0.000 0.974 129 Q CA 1.691 57.356 55.803 -0.229 0.000 0.840 129 Q CB -0.070 28.413 28.738 -0.425 0.000 0.898 129 Q HN 0.459 nan 8.270 nan 0.000 0.430 130 A N 0.894 123.451 122.820 -0.438 0.000 1.898 130 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 130 A C 1.983 179.270 177.584 -0.494 0.000 1.181 130 A CA 1.250 53.003 52.037 -0.473 0.000 0.620 130 A CB -0.444 17.957 19.000 -0.997 0.000 0.819 130 A HN 0.308 nan 8.150 nan 0.000 0.442 131 Q N -0.309 119.241 119.800 -0.417 0.000 2.077 131 Q HA -0.239 4.100 4.340 -0.002 0.000 0.206 131 Q C 1.585 177.523 176.000 -0.103 0.000 0.989 131 Q CA 1.738 57.457 55.803 -0.139 0.000 0.853 131 Q CB -0.289 28.440 28.738 -0.015 0.000 0.907 131 Q HN 0.591 nan 8.270 nan 0.000 0.418 132 D N 0.492 120.827 120.400 -0.108 0.000 2.123 132 D HA -0.163 4.475 4.640 -0.002 0.000 0.196 132 D C 1.740 177.938 176.300 -0.170 0.000 0.992 132 D CA 0.737 54.674 54.000 -0.105 0.000 0.833 132 D CB -0.215 40.532 40.800 -0.088 0.000 0.954 132 D HN 0.170 nan 8.370 nan 0.000 0.455 133 L N 0.382 121.484 121.223 -0.202 0.000 1.994 133 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 133 L C 2.210 178.777 176.870 -0.505 0.000 1.071 133 L CA 1.537 56.123 54.840 -0.424 0.000 0.745 133 L CB -0.380 41.426 42.059 -0.422 0.000 0.892 133 L HN 0.002 nan 8.230 nan 0.000 0.431 134 A N 0.002 122.680 122.820 -0.237 0.000 1.933 134 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 134 A C 2.366 179.933 177.584 -0.028 0.000 1.175 134 A CA 1.861 53.865 52.037 -0.055 0.000 0.628 134 A CB -0.662 18.401 19.000 0.104 0.000 0.814 134 A HN 0.526 nan 8.150 nan 0.000 0.444 135 R N -0.163 120.305 120.500 -0.053 0.000 2.096 135 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 135 R C 2.373 178.659 176.300 -0.023 0.000 1.127 135 R CA 1.941 58.031 56.100 -0.017 0.000 0.968 135 R CB -0.341 29.945 30.300 -0.023 0.000 0.861 135 R HN 0.516 nan 8.270 nan 0.000 0.440 136 S N -0.592 115.045 115.700 -0.104 0.000 2.428 136 S HA -0.101 4.368 4.470 -0.002 0.000 0.230 136 S C 1.377 176.017 174.600 0.067 0.000 1.014 136 S CA 0.537 58.694 58.200 -0.072 0.000 0.957 136 S CB -0.181 62.908 63.200 -0.185 0.000 0.784 136 S HN 0.501 nan 8.310 nan 0.000 0.499 137 Y N 1.245 121.551 120.300 0.010 0.000 2.519 137 Y HA 0.342 4.891 4.550 -0.002 0.000 0.287 137 Y C 2.021 177.936 175.900 0.026 0.000 1.128 137 Y CA -0.500 57.611 58.100 0.020 0.000 1.282 137 Y CB -0.780 37.698 38.460 0.029 0.000 1.027 137 Y HN 0.404 nan 8.280 nan 0.000 0.551 138 G N 1.161 110.064 108.800 0.172 0.000 2.171 138 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.238 138 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.238 138 G C 0.064 175.038 174.900 0.123 0.000 1.039 138 G CA 0.331 45.501 45.100 0.117 0.000 0.759 138 G HN 0.467 nan 8.290 nan 0.000 0.501 139 I N -3.666 116.992 120.570 0.147 0.000 3.191 139 I HA 0.849 5.018 4.170 -0.002 0.000 0.313 139 I C -2.641 173.563 176.117 0.145 0.000 1.193 139 I CA -3.194 58.192 61.300 0.144 0.000 0.968 139 I CB 1.915 40.023 38.000 0.181 0.000 1.262 139 I HN -0.101 nan 8.210 nan 0.000 0.456 140 P HA 0.243 nan 4.420 nan 0.000 0.276 140 P C -1.734 175.699 177.300 0.221 0.000 1.244 140 P CA 0.120 63.304 63.100 0.140 0.000 0.801 140 P CB 0.368 32.121 31.700 0.088 0.000 1.006 141 Y N 1.739 122.082 120.300 0.071 0.000 2.393 141 Y HA 0.679 5.227 4.550 -0.002 0.000 0.341 141 Y C -1.106 174.824 175.900 0.050 0.000 0.988 141 Y CA -1.127 57.027 58.100 0.091 0.000 1.078 141 Y CB 1.029 39.556 38.460 0.112 0.000 1.203 141 Y HN 0.208 nan 8.280 nan 0.000 0.453 142 I N 5.311 125.573 120.570 -0.514 0.000 2.656 142 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 142 I C -0.876 174.828 176.117 -0.689 0.000 1.144 142 I CA -0.897 60.080 61.300 -0.539 0.000 1.038 142 I CB 2.380 40.235 38.000 -0.241 0.000 1.244 142 I HN 0.588 nan 8.210 nan 0.000 0.420 143 E N 3.004 122.856 120.200 -0.580 0.000 2.277 143 E HA 0.557 4.906 4.350 -0.002 0.000 0.274 143 E C -0.866 175.572 176.600 -0.271 0.000 1.022 143 E CA -0.309 55.838 56.400 -0.422 0.000 0.853 143 E CB 2.195 31.725 29.700 -0.283 0.000 1.086 143 E HN 0.426 nan 8.360 nan 0.000 0.397 144 T N 0.705 115.122 114.554 -0.228 0.000 2.916 144 T HA 0.298 4.647 4.350 -0.002 0.000 0.305 144 T C -1.337 173.273 174.700 -0.150 0.000 1.119 144 T CA -0.559 61.436 62.100 -0.174 0.000 1.008 144 T CB 1.655 70.416 68.868 -0.177 0.000 1.129 144 T HN 0.262 nan 8.240 nan 0.000 0.480 145 S N 1.312 116.934 115.700 -0.130 0.000 2.756 145 S HA 0.574 5.043 4.470 -0.002 0.000 0.303 145 S C 1.077 175.603 174.600 -0.123 0.000 1.135 145 S CA -0.197 57.920 58.200 -0.138 0.000 1.066 145 S CB 0.661 63.763 63.200 -0.163 0.000 1.008 145 S HN 0.846 nan 8.310 nan 0.000 0.482 146 A N 4.765 127.541 122.820 -0.074 0.000 2.125 146 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 146 A C 1.979 179.483 177.584 -0.134 0.000 1.156 146 A CA 1.409 53.451 52.037 0.009 0.000 0.671 146 A CB -0.300 18.795 19.000 0.159 0.000 0.794 146 A HN 0.800 nan 8.150 nan 0.000 0.459 147 K N -1.655 118.430 120.400 -0.524 0.000 2.098 147 K HA -0.040 4.279 4.320 -0.002 0.000 0.203 147 K C 1.629 177.893 176.600 -0.559 0.000 1.051 147 K CA 1.593 57.158 56.287 -1.202 0.000 0.957 147 K CB -0.041 31.756 32.500 -1.172 0.000 0.738 147 K HN 0.315 nan 8.250 nan 0.000 0.447 148 T N -0.695 113.659 114.554 -0.334 0.000 2.990 148 T HA 0.190 4.539 4.350 -0.002 0.000 0.250 148 T C 0.214 174.829 174.700 -0.143 0.000 1.041 148 T CA -0.091 61.882 62.100 -0.211 0.000 1.010 148 T CB 0.117 68.872 68.868 -0.188 0.000 1.003 148 T HN 0.333 nan 8.240 nan 0.000 0.499 149 R N 0.695 121.114 120.500 -0.135 0.000 3.840 149 R HA -0.133 4.205 4.340 -0.002 0.000 0.464 149 R C 0.203 176.447 176.300 -0.093 0.000 0.986 149 R CA 0.557 56.602 56.100 -0.090 0.000 1.305 149 R CB -1.385 28.872 30.300 -0.071 0.000 1.950 149 R HN 0.499 nan 8.270 nan 0.000 0.526 150 Q N 0.258 119.994 119.800 -0.107 0.000 2.304 150 Q HA 0.081 4.420 4.340 -0.002 0.000 0.315 150 Q C 1.186 177.122 176.000 -0.107 0.000 1.075 150 Q CA 1.653 57.394 55.803 -0.104 0.000 0.988 150 Q CB 0.278 28.952 28.738 -0.106 0.000 1.146 150 Q HN 0.444 nan 8.270 nan 0.000 0.383 151 G N 2.401 111.135 108.800 -0.111 0.000 2.184 151 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 151 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 151 G C 0.618 175.457 174.900 -0.100 0.000 0.975 151 G CA 0.397 45.425 45.100 -0.120 0.000 0.642 151 G HN 0.559 nan 8.290 nan 0.000 0.536 152 V N 0.658 120.532 119.914 -0.068 0.000 2.270 152 V HA -0.142 3.977 4.120 -0.002 0.000 0.245 152 V C 2.612 178.744 176.094 0.064 0.000 1.043 152 V CA 2.838 65.154 62.300 0.027 0.000 1.014 152 V CB -0.572 31.274 31.823 0.038 0.000 0.645 152 V HN 0.632 nan 8.190 nan 0.000 0.447 153 E N 0.288 120.415 120.200 -0.122 0.000 2.085 153 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 153 E C 1.896 178.237 176.600 -0.432 0.000 0.994 153 E CA 1.640 57.776 56.400 -0.440 0.000 0.801 153 E CB -0.321 28.919 29.700 -0.767 0.000 0.743 153 E HN 0.646 nan 8.360 nan 0.000 0.453 154 D N 0.958 121.202 120.400 -0.259 0.000 2.104 154 D HA -0.174 4.464 4.640 -0.002 0.000 0.194 154 D C 1.896 178.159 176.300 -0.061 0.000 0.994 154 D CA 1.529 55.442 54.000 -0.145 0.000 0.830 154 D CB -0.398 40.333 40.800 -0.116 0.000 0.959 154 D HN 0.216 nan 8.370 nan 0.000 0.452 155 A N 0.038 122.812 122.820 -0.077 0.000 1.877 155 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 155 A C 2.058 179.581 177.584 -0.101 0.000 1.186 155 A CA 1.075 53.035 52.037 -0.128 0.000 0.620 155 A CB -1.021 17.840 19.000 -0.232 0.000 0.822 155 A HN 0.179 nan 8.150 nan 0.000 0.443 156 F N -2.011 117.958 119.950 0.031 0.000 2.206 156 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 156 F C 2.185 178.102 175.800 0.195 0.000 1.090 156 F CA 1.163 59.230 58.000 0.111 0.000 1.323 156 F CB -0.353 38.734 39.000 0.145 0.000 1.028 156 F HN 0.241 nan 8.300 nan 0.000 0.492 157 Y N -0.190 120.173 120.300 0.105 0.000 2.337 157 Y HA -0.087 4.462 4.550 -0.002 0.000 0.293 157 Y C 2.608 178.491 175.900 -0.029 0.000 1.123 157 Y CA 0.803 58.913 58.100 0.016 0.000 1.201 157 Y CB -1.546 36.919 38.460 0.007 0.000 1.011 157 Y HN -0.042 nan 8.280 nan 0.000 0.545 158 T N 0.949 115.591 114.554 0.147 0.000 2.708 158 T HA -0.170 4.179 4.350 -0.002 0.000 0.266 158 T C 2.222 176.937 174.700 0.025 0.000 1.037 158 T CA 1.062 63.196 62.100 0.057 0.000 1.146 158 T CB -0.619 68.262 68.868 0.022 0.000 0.865 158 T HN 0.238 nan 8.240 nan 0.000 0.435 159 L N 1.135 122.369 121.223 0.019 0.000 2.042 159 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 159 L C 2.505 179.352 176.870 -0.038 0.000 1.076 159 L CA 1.389 56.230 54.840 0.002 0.000 0.749 159 L CB -0.454 41.599 42.059 -0.010 0.000 0.893 159 L HN 0.141 nan 8.230 nan 0.000 0.432 160 V N 0.021 119.881 119.914 -0.089 0.000 2.380 160 V HA -0.337 3.781 4.120 -0.002 0.000 0.251 160 V C 2.581 178.499 176.094 -0.293 0.000 1.063 160 V CA 2.027 64.122 62.300 -0.341 0.000 1.055 160 V CB -0.615 30.905 31.823 -0.504 0.000 0.657 160 V HN 0.473 nan 8.190 nan 0.000 0.455 161 R N -0.726 119.691 120.500 -0.138 0.000 2.119 161 R HA -0.065 4.273 4.340 -0.002 0.000 0.222 161 R C 2.339 178.619 176.300 -0.032 0.000 1.088 161 R CA 0.836 56.888 56.100 -0.079 0.000 0.984 161 R CB -0.163 30.124 30.300 -0.023 0.000 0.884 161 R HN 0.493 nan 8.270 nan 0.000 0.447 162 E N 0.710 120.903 120.200 -0.011 0.000 2.072 162 E HA -0.162 4.186 4.350 -0.002 0.000 0.191 162 E C 1.999 178.618 176.600 0.032 0.000 0.985 162 E CA 1.077 57.491 56.400 0.023 0.000 0.801 162 E CB -0.053 29.672 29.700 0.043 0.000 0.750 162 E HN 0.366 nan 8.360 nan 0.000 0.452 163 I N 0.697 121.277 120.570 0.016 0.000 2.286 163 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 163 I C 2.404 178.580 176.117 0.098 0.000 1.115 163 I CA 1.052 62.395 61.300 0.072 0.000 1.392 163 I CB -0.133 37.936 38.000 0.115 0.000 1.065 163 I HN -0.046 nan 8.210 nan 0.000 0.418 164 R N 0.289 120.819 120.500 0.050 0.000 2.189 164 R HA -0.053 4.286 4.340 -0.002 0.000 0.223 164 R C 1.010 177.352 176.300 0.070 0.000 1.092 164 R CA 0.445 56.604 56.100 0.097 0.000 0.989 164 R CB -0.202 30.129 30.300 0.052 0.000 0.876 164 R HN 0.491 nan 8.270 nan 0.000 0.457 165 Q N 0.000 119.830 119.800 0.050 0.000 2.315 165 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 165 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 165 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481