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 1vyq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MHLKIVCLSD EVREMYKNHK THHXXDSGLD LFIVKDEVLK PKSTTFVKLG DATA SEQUENCE IKAIALQYKS NYYYKXXXXX XXXXXXXKSN IVNTSFLLFP RSSISKTPLR DATA SEQUENCE LANSIGLIDA GYRGEIIAAL DNTSDQEYHI KKNDKLVQLV SFTGEPLSFE DATA SEQUENCE LVEEL 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 H N 3.819 122.831 119.070 -0.097 0.000 2.538 2 H HA 0.765 5.287 4.556 -0.058 0.000 0.353 2 H C -2.195 173.078 175.328 -0.092 0.000 1.109 2 H CA -0.384 55.614 56.048 -0.083 0.000 1.192 2 H CB 1.430 31.134 29.762 -0.097 0.000 1.555 2 H HN 0.708 nan 8.280 nan 0.000 0.518 3 L N 4.613 125.807 121.223 -0.047 0.000 2.329 3 L HA 0.461 4.704 4.340 -0.162 0.000 0.279 3 L C -0.174 176.537 176.870 -0.266 0.000 1.014 3 L CA -0.721 53.992 54.840 -0.211 0.000 0.814 3 L CB 1.471 43.432 42.059 -0.164 0.000 1.257 3 L HN 0.520 nan 8.230 nan 0.000 0.424 4 K N 4.523 124.760 120.400 -0.272 0.000 2.265 4 K HA 0.620 4.843 4.320 -0.162 0.000 0.267 4 K C -1.098 175.438 176.600 -0.107 0.000 0.994 4 K CA -0.339 55.843 56.287 -0.174 0.000 0.860 4 K CB 1.779 34.170 32.500 -0.182 0.000 1.099 4 K HN 0.427 nan 8.250 nan 0.000 0.448 5 I N 3.222 123.759 120.570 -0.056 0.000 2.436 5 I HA 0.236 4.309 4.170 -0.162 0.000 0.289 5 I C -0.591 175.485 176.117 -0.068 0.000 1.010 5 I CA -1.207 60.036 61.300 -0.094 0.000 1.098 5 I CB 2.035 39.940 38.000 -0.158 0.000 1.266 5 I HN 0.192 nan 8.210 nan 0.000 0.434 6 V N 5.349 125.221 119.914 -0.069 0.000 2.370 6 V HA 0.251 4.274 4.120 -0.162 0.000 0.279 6 V C -0.056 176.009 176.094 -0.048 0.000 1.029 6 V CA -0.544 61.731 62.300 -0.042 0.000 0.870 6 V CB 1.297 33.100 31.823 -0.033 0.000 0.984 6 V HN 0.786 nan 8.190 nan 0.000 0.451 7 C N 5.756 125.044 119.300 -0.020 0.000 2.369 7 C HA 0.377 4.739 4.460 -0.162 0.000 0.358 7 C C 1.560 176.566 174.990 0.027 0.000 1.274 7 C CA -0.576 58.447 59.018 0.009 0.000 1.935 7 C CB 0.232 28.009 27.740 0.061 0.000 2.431 7 C HN 0.857 nan 8.230 nan 0.000 0.545 8 L N 3.139 124.383 121.223 0.036 0.000 2.627 8 L HA 0.146 4.389 4.340 -0.162 0.000 0.232 8 L C 0.915 177.809 176.870 0.040 0.000 1.150 8 L CA 0.505 55.364 54.840 0.032 0.000 0.917 8 L CB -0.756 41.323 42.059 0.033 0.000 1.104 8 L HN 0.884 nan 8.230 nan 0.000 0.445 9 S N -3.534 112.197 115.700 0.051 0.000 2.586 9 S HA 0.146 4.518 4.470 -0.162 0.000 0.277 9 S C -0.004 174.633 174.600 0.061 0.000 1.131 9 S CA -0.896 57.334 58.200 0.051 0.000 0.848 9 S CB 1.042 64.273 63.200 0.052 0.000 1.091 9 S HN 0.061 nan 8.310 nan 0.000 0.453 10 D N 1.804 122.234 120.400 0.050 0.000 2.123 10 D HA -0.070 4.472 4.640 -0.162 0.000 0.196 10 D C 2.281 178.617 176.300 0.059 0.000 0.992 10 D CA 1.966 55.997 54.000 0.053 0.000 0.833 10 D CB -0.728 40.094 40.800 0.038 0.000 0.954 10 D HN 0.901 nan 8.370 nan 0.000 0.455 11 E N 1.282 121.512 120.200 0.050 0.000 2.065 11 E HA -0.207 4.045 4.350 -0.162 0.000 0.201 11 E C 2.403 179.044 176.600 0.068 0.000 1.016 11 E CA 1.715 58.141 56.400 0.043 0.000 0.818 11 E CB -1.134 nan 29.700 nan 0.000 0.749 11 E HN 0.216 nan 8.360 nan 0.000 0.453 12 V N 0.411 120.391 119.914 0.110 0.000 2.453 12 V HA -0.169 3.853 4.120 -0.162 0.000 0.247 12 V C 2.657 178.923 176.094 0.287 0.000 1.048 12 V CA 1.768 64.189 62.300 0.203 0.000 1.049 12 V CB -0.442 31.508 31.823 0.212 0.000 0.672 12 V HN 0.561 nan 8.190 nan 0.000 0.457 13 R N -0.524 120.094 120.500 0.197 0.000 2.148 13 R HA -0.090 4.152 4.340 -0.162 0.000 0.227 13 R C 2.200 178.623 176.300 0.205 0.000 1.103 13 R CA 1.270 57.497 56.100 0.212 0.000 0.983 13 R CB -0.597 29.782 30.300 0.132 0.000 0.874 13 R HN 0.707 nan 8.270 nan 0.000 0.451 14 E N 0.555 120.835 120.200 0.133 0.000 2.112 14 E HA -0.085 4.167 4.350 -0.162 0.000 0.190 14 E C 2.070 178.705 176.600 0.058 0.000 0.979 14 E CA 1.684 58.135 56.400 0.084 0.000 0.814 14 E CB -0.336 29.386 29.700 0.037 0.000 0.762 14 E HN 0.699 nan 8.360 nan 0.000 0.460 15 M N -1.652 117.958 119.600 0.016 0.000 2.476 15 M HA -0.022 4.361 4.480 -0.162 0.000 0.262 15 M C 1.417 177.707 176.300 -0.018 0.000 1.079 15 M CA 1.303 56.513 55.300 -0.151 0.000 1.104 15 M CB -0.369 31.959 32.600 -0.453 0.000 1.409 15 M HN -0.058 nan 8.290 nan 0.000 0.467 16 Y N 1.636 122.091 120.300 0.258 0.000 2.347 16 Y HA 0.060 4.508 4.550 -0.168 0.000 0.294 16 Y C 3.128 179.265 175.900 0.395 0.000 1.117 16 Y CA 1.986 60.316 58.100 0.384 0.000 1.184 16 Y CB -0.567 38.076 38.460 0.304 0.000 1.047 16 Y HN 0.382 nan 8.280 nan 0.000 0.546 17 K N 0.782 121.409 120.400 0.379 0.000 2.074 17 K HA -0.200 4.022 4.320 -0.162 0.000 0.209 17 K C 1.185 177.915 176.600 0.217 0.000 1.048 17 K CA 1.814 58.255 56.287 0.257 0.000 0.926 17 K CB -2.168 30.429 32.500 0.162 0.000 0.713 17 K HN 0.566 nan 8.250 nan 0.000 0.444 18 N N 1.029 119.833 118.700 0.174 0.000 2.758 18 N HA 0.221 4.863 4.740 -0.162 0.000 0.293 18 N C -0.207 175.402 175.510 0.165 0.000 1.273 18 N CA -0.190 52.934 53.050 0.124 0.000 1.022 18 N CB -0.650 37.859 38.487 0.036 0.000 1.334 18 N HN 0.764 nan 8.380 nan 0.000 0.519 19 H N 0.640 119.846 119.070 0.227 0.000 3.291 19 H HA 0.328 4.793 4.556 -0.151 0.000 0.256 19 H C 1.875 177.317 175.328 0.189 0.000 1.315 19 H CA 0.501 56.712 56.048 0.272 0.000 1.521 19 H CB 0.622 30.612 29.762 0.381 0.000 1.621 19 H HN 0.595 nan 8.280 nan 0.000 0.498 20 K N 3.097 123.649 120.400 0.254 0.000 1.988 20 K HA -0.149 4.074 4.320 -0.162 0.000 0.221 20 K C 1.435 178.163 176.600 0.213 0.000 1.053 20 K CA 1.868 58.270 56.287 0.191 0.000 0.959 20 K CB -1.369 nan 32.500 nan 0.000 0.728 20 K HN 0.728 nan 8.250 nan 0.000 0.447 21 T N 0.129 114.833 114.554 0.250 0.000 3.262 21 T HA 0.547 4.799 4.350 -0.162 0.000 0.374 21 T C -0.126 174.670 174.700 0.159 0.000 1.504 21 T CA 0.546 62.745 62.100 0.165 0.000 1.158 21 T CB -0.913 nan 68.868 nan 0.000 1.157 21 T HN 1.276 nan 8.240 nan 0.000 0.644 22 H N -1.298 117.841 119.070 0.115 0.000 3.085 22 H HA 0.930 5.388 4.556 -0.162 0.000 0.356 22 H C -0.632 174.714 175.328 0.029 0.000 1.178 22 H CA 0.290 56.360 56.048 0.035 0.000 1.214 22 H CB 0.356 nan 29.762 nan 0.000 1.881 22 H HN 1.646 nan 8.280 nan 0.000 0.538 27 S N -0.466 115.197 115.700 -0.061 0.000 2.555 27 S HA 0.431 4.804 4.470 -0.162 0.000 0.230 27 S C 1.217 175.741 174.600 -0.127 0.000 0.978 27 S CA 0.726 58.876 58.200 -0.084 0.000 0.934 27 S CB 0.240 63.384 63.200 -0.093 0.000 0.766 27 S HN 1.640 nan 8.310 nan 0.000 0.533 28 G N 0.618 109.345 108.800 -0.121 0.000 2.542 28 G HA2 0.630 4.493 3.960 -0.162 0.000 0.311 28 G HA3 0.630 4.493 3.960 -0.162 0.000 0.311 28 G C -1.680 173.160 174.900 -0.100 0.000 1.298 28 G CA -0.835 44.186 45.100 -0.132 0.000 0.973 28 G HN 0.298 nan 8.290 nan 0.000 0.487 29 L N 1.884 123.043 121.223 -0.107 0.000 2.294 29 L HA 0.429 4.672 4.340 -0.162 0.000 0.283 29 L C -0.587 176.205 176.870 -0.130 0.000 1.015 29 L CA -0.821 53.929 54.840 -0.149 0.000 0.831 29 L CB 1.087 43.031 42.059 -0.191 0.000 1.217 29 L HN 0.365 nan 8.230 nan 0.000 0.420 30 D N 4.635 124.969 120.400 -0.110 0.000 2.458 30 D HA 0.148 4.691 4.640 -0.162 0.000 0.243 30 D C -0.291 175.869 176.300 -0.233 0.000 1.146 30 D CA 0.255 54.190 54.000 -0.107 0.000 0.877 30 D CB 1.140 41.911 40.800 -0.049 0.000 1.176 30 D HN 0.233 nan 8.370 nan 0.000 0.461 31 L N 2.501 123.608 121.223 -0.194 0.000 2.334 31 L HA 0.401 4.643 4.340 -0.162 0.000 0.275 31 L C -0.149 176.580 176.870 -0.235 0.000 1.036 31 L CA -0.558 54.176 54.840 -0.177 0.000 0.807 31 L CB 0.777 42.846 42.059 0.016 0.000 1.231 31 L HN 0.255 nan 8.230 nan 0.000 0.438 32 F N 3.034 123.012 119.950 0.046 0.000 2.394 32 F HA 0.370 4.799 4.527 -0.162 0.000 0.340 32 F C 0.555 176.377 175.800 0.037 0.000 1.105 32 F CA -1.099 56.879 58.000 -0.036 0.000 1.124 32 F CB 0.985 39.867 39.000 -0.196 0.000 1.145 32 F HN 0.133 nan 8.300 nan 0.000 0.505 33 I N 3.340 124.054 120.570 0.240 0.000 2.588 33 I HA -0.024 4.048 4.170 -0.162 0.000 0.283 33 I C 0.756 176.953 176.117 0.132 0.000 1.119 33 I CA 0.302 61.696 61.300 0.156 0.000 1.419 33 I CB 0.971 39.041 38.000 0.117 0.000 1.394 33 I HN 0.514 nan 8.210 nan 0.000 0.562 34 V N 4.921 124.903 119.914 0.113 0.000 3.612 34 V HA 0.168 4.191 4.120 -0.162 0.000 0.268 34 V C 0.663 176.791 176.094 0.056 0.000 1.365 34 V CA 0.786 63.145 62.300 0.098 0.000 1.044 34 V CB 0.601 32.511 31.823 0.146 0.000 0.820 34 V HN 0.834 nan 8.190 nan 0.000 0.444 35 K N 0.303 120.735 120.400 0.054 0.000 2.513 35 K HA 0.567 4.790 4.320 -0.162 0.000 0.251 35 K C -0.884 175.740 176.600 0.039 0.000 0.939 35 K CA -0.699 55.612 56.287 0.040 0.000 0.793 35 K CB 0.937 33.464 32.500 0.045 0.000 1.241 35 K HN 0.097 nan 8.250 nan 0.000 0.431 36 D N 1.389 121.808 120.400 0.031 0.000 2.478 36 D HA 0.264 4.806 4.640 -0.162 0.000 0.234 36 D C 0.147 176.469 176.300 0.036 0.000 1.154 36 D CA 1.114 55.136 54.000 0.037 0.000 0.874 36 D CB 0.775 41.596 40.800 0.035 0.000 1.198 36 D HN 0.642 nan 8.370 nan 0.000 0.455 37 E N -0.115 120.106 120.200 0.034 0.000 2.380 37 E HA 0.388 4.640 4.350 -0.162 0.000 0.281 37 E C -1.943 174.630 176.600 -0.045 0.000 0.999 37 E CA -0.736 55.669 56.400 0.007 0.000 0.800 37 E CB 1.218 30.932 29.700 0.024 0.000 1.228 37 E HN 0.122 nan 8.360 nan 0.000 0.436 38 V N 4.110 123.956 119.914 -0.112 0.000 2.435 38 V HA 0.434 4.456 4.120 -0.162 0.000 0.290 38 V C -0.219 175.799 176.094 -0.126 0.000 1.030 38 V CA -0.680 61.466 62.300 -0.256 0.000 0.881 38 V CB 1.214 32.852 31.823 -0.307 0.000 0.983 38 V HN 0.536 nan 8.190 nan 0.000 0.445 39 L N 5.045 126.214 121.223 -0.091 0.000 2.298 39 L HA 0.540 4.782 4.340 -0.162 0.000 0.284 39 L C 0.217 177.071 176.870 -0.027 0.000 1.013 39 L CA -0.644 54.179 54.840 -0.028 0.000 0.824 39 L CB 1.410 43.481 42.059 0.020 0.000 1.221 39 L HN 0.725 nan 8.230 nan 0.000 0.418 40 K N 4.981 125.361 120.400 -0.032 0.000 2.202 40 K HA 0.418 4.640 4.320 -0.162 0.000 0.264 40 K C -2.396 174.198 176.600 -0.011 0.000 1.010 40 K CA -1.319 54.955 56.287 -0.022 0.000 0.940 40 K CB 0.873 33.361 32.500 -0.020 0.000 0.983 40 K HN 0.163 nan 8.250 nan 0.000 0.475 41 P HA -0.101 nan 4.420 nan 0.000 0.266 41 P C -0.864 176.430 177.300 -0.010 0.000 1.193 41 P CA 0.085 63.188 63.100 0.005 0.000 0.770 41 P CB 0.395 32.103 31.700 0.012 0.000 0.836 42 K N -0.910 119.481 120.400 -0.016 0.000 3.490 42 K HA -0.088 4.135 4.320 -0.162 0.000 0.273 42 K C 0.335 176.917 176.600 -0.031 0.000 0.916 42 K CA 1.301 57.574 56.287 -0.024 0.000 0.718 42 K CB -2.555 29.936 32.500 -0.014 0.000 1.477 42 K HN 1.038 nan 8.250 nan 0.000 0.452 43 S N -2.662 113.010 115.700 -0.046 0.000 2.595 43 S HA 0.658 5.031 4.470 -0.162 0.000 0.270 43 S C -0.486 174.055 174.600 -0.097 0.000 1.145 43 S CA -0.134 58.032 58.200 -0.057 0.000 0.825 43 S CB 2.209 65.386 63.200 -0.037 0.000 1.107 43 S HN 0.963 nan 8.310 nan 0.000 0.461 44 T N 0.652 115.124 114.554 -0.136 0.000 2.823 44 T HA 0.724 4.977 4.350 -0.162 0.000 0.279 44 T C -0.647 173.851 174.700 -0.337 0.000 0.998 44 T CA -0.219 61.728 62.100 -0.255 0.000 0.994 44 T CB 1.397 70.066 68.868 -0.332 0.000 0.960 44 T HN 0.760 nan 8.240 nan 0.000 0.448 45 T N 4.142 118.482 114.554 -0.357 0.000 2.829 45 T HA 0.525 4.778 4.350 -0.162 0.000 0.280 45 T C -0.864 173.620 174.700 -0.360 0.000 0.999 45 T CA -0.390 61.556 62.100 -0.256 0.000 0.983 45 T CB 0.659 69.467 68.868 -0.099 0.000 0.968 45 T HN 0.575 nan 8.240 nan 0.000 0.446 46 F N 2.398 122.350 119.950 0.003 0.000 2.329 46 F HA 0.361 4.790 4.527 -0.163 0.000 0.362 46 F C 0.279 176.090 175.800 0.017 0.000 1.113 46 F CA -0.822 57.181 58.000 0.005 0.000 1.212 46 F CB 0.595 39.598 39.000 0.004 0.000 1.509 46 F HN 0.206 nan 8.300 nan 0.000 0.546 47 V N 3.904 123.888 119.914 0.117 0.000 2.470 47 V HA 0.090 4.112 4.120 -0.162 0.000 0.276 47 V C 0.205 176.369 176.094 0.117 0.000 1.040 47 V CA -0.737 61.621 62.300 0.096 0.000 1.008 47 V CB 0.677 32.536 31.823 0.061 0.000 0.990 47 V HN 0.506 nan 8.190 nan 0.000 0.477 48 K N 5.223 125.688 120.400 0.110 0.000 2.276 48 K HA 0.431 4.654 4.320 -0.162 0.000 0.285 48 K C 0.255 176.921 176.600 0.109 0.000 1.062 48 K CA -0.277 56.075 56.287 0.108 0.000 0.918 48 K CB 1.036 33.592 32.500 0.093 0.000 1.055 48 K HN 0.557 nan 8.250 nan 0.000 0.477 49 L N 1.959 123.253 121.223 0.118 0.000 2.700 49 L HA 0.173 4.416 4.340 -0.162 0.000 0.234 49 L C 0.965 177.921 176.870 0.143 0.000 1.156 49 L CA -0.104 54.819 54.840 0.139 0.000 0.946 49 L CB 0.048 42.193 42.059 0.143 0.000 1.216 49 L HN 1.065 nan 8.230 nan 0.000 0.493 50 G N 1.403 110.270 108.800 0.111 0.000 2.198 50 G HA2 -0.294 3.568 3.960 -0.162 0.000 0.260 50 G HA3 -0.294 3.568 3.960 -0.162 0.000 0.260 50 G C -0.163 174.781 174.900 0.073 0.000 1.025 50 G CA 0.318 45.477 45.100 0.098 0.000 0.769 50 G HN 0.358 nan 8.290 nan 0.000 0.507 51 I N -1.016 119.584 120.570 0.051 0.000 2.722 51 I HA 0.407 4.479 4.170 -0.162 0.000 0.292 51 I C -0.347 175.778 176.117 0.013 0.000 1.267 51 I CA -0.897 60.398 61.300 -0.007 0.000 1.036 51 I CB 1.849 39.800 38.000 -0.083 0.000 1.281 51 I HN 0.029 nan 8.210 nan 0.000 0.423 52 K N 4.486 124.877 120.400 -0.014 0.000 2.156 52 K HA 0.938 5.161 4.320 -0.162 0.000 0.250 52 K C -1.113 175.479 176.600 -0.014 0.000 0.955 52 K CA -0.879 55.405 56.287 -0.004 0.000 0.855 52 K CB 2.262 34.735 32.500 -0.045 0.000 1.101 52 K HN 0.564 nan 8.250 nan 0.000 0.434 53 A N 2.433 125.275 122.820 0.035 0.000 2.511 53 A HA 0.330 4.553 4.320 -0.162 0.000 0.292 53 A C -0.669 176.937 177.584 0.036 0.000 1.045 53 A CA -0.874 51.155 52.037 -0.014 0.000 0.870 53 A CB 0.305 19.253 19.000 -0.086 0.000 1.361 53 A HN 0.810 nan 8.150 nan 0.000 0.396 54 I N 0.327 120.880 120.570 -0.028 0.000 2.612 54 I HA 0.836 4.909 4.170 -0.162 0.000 0.295 54 I C 0.233 176.251 176.117 -0.164 0.000 1.011 54 I CA -0.600 60.691 61.300 -0.014 0.000 1.326 54 I CB 1.883 39.877 38.000 -0.011 0.000 1.427 54 I HN 0.748 nan 8.210 nan 0.000 0.537 55 A N 6.913 129.665 122.820 -0.113 0.000 2.331 55 A HA 0.817 5.039 4.320 -0.162 0.000 0.320 55 A C -0.727 176.820 177.584 -0.062 0.000 1.138 55 A CA -0.695 51.233 52.037 -0.181 0.000 0.790 55 A CB 1.067 19.938 19.000 -0.214 0.000 1.206 55 A HN 0.767 nan 8.150 nan 0.000 0.470 56 L N 1.384 122.550 121.223 -0.095 0.000 2.354 56 L HA 0.724 4.967 4.340 -0.162 0.000 0.269 56 L C -0.080 176.755 176.870 -0.058 0.000 1.005 56 L CA -0.462 54.336 54.840 -0.069 0.000 0.819 56 L CB 2.131 44.121 42.059 -0.115 0.000 1.311 56 L HN 0.851 nan 8.230 nan 0.000 0.423 57 Q N 0.333 120.101 119.800 -0.053 0.000 2.472 57 Q HA 0.369 4.611 4.340 -0.162 0.000 0.281 57 Q C -1.775 174.214 176.000 -0.018 0.000 0.997 57 Q CA -0.794 54.982 55.803 -0.046 0.000 0.828 57 Q CB 2.837 31.603 28.738 0.046 0.000 1.443 57 Q HN 0.418 nan 8.270 nan 0.000 0.390 58 Y N 1.157 121.490 120.300 0.054 0.000 2.526 58 Y HA 0.145 4.601 4.550 -0.157 0.000 0.330 58 Y C 1.034 176.967 175.900 0.055 0.000 1.156 58 Y CA 0.216 58.344 58.100 0.047 0.000 1.419 58 Y CB 0.438 38.923 38.460 0.042 0.000 1.250 58 Y HN 0.577 nan 8.280 nan 0.000 0.540 59 K N 2.422 122.971 120.400 0.248 0.000 2.524 59 K HA 0.206 4.429 4.320 -0.162 0.000 0.279 59 K C -0.115 176.575 176.600 0.149 0.000 0.993 59 K CA 0.179 56.563 56.287 0.162 0.000 1.030 59 K CB 0.444 nan 32.500 nan 0.000 0.891 59 K HN 0.602 nan 8.250 nan 0.000 0.488 60 S N 1.638 117.435 115.700 0.162 0.000 2.542 60 S HA 0.456 4.829 4.470 -0.162 0.000 0.293 60 S C -0.869 173.809 174.600 0.130 0.000 1.089 60 S CA -0.821 57.467 58.200 0.146 0.000 0.961 60 S CB 0.913 64.216 63.200 0.172 0.000 1.062 60 S HN 0.731 nan 8.310 nan 0.000 0.483 61 N N 2.419 121.151 118.700 0.053 0.000 2.472 61 N HA 0.384 5.027 4.740 -0.162 0.000 0.277 61 N C -1.313 174.236 175.510 0.064 0.000 1.081 61 N CA 0.119 53.142 53.050 -0.046 0.000 0.973 61 N CB 0.903 39.353 38.487 -0.063 0.000 1.105 61 N HN 0.626 nan 8.380 nan 0.000 0.470 62 Y N 0.152 120.496 120.300 0.072 0.000 2.553 62 Y HA 0.373 4.825 4.550 -0.164 0.000 0.347 62 Y C -0.912 175.105 175.900 0.194 0.000 1.019 62 Y CA -1.416 56.751 58.100 0.111 0.000 1.032 62 Y CB 0.399 38.905 38.460 0.077 0.000 1.284 62 Y HN 0.413 nan 8.280 nan 0.000 0.466 63 Y N 3.185 123.637 120.300 0.252 0.000 2.442 63 Y HA 0.332 4.784 4.550 -0.163 0.000 0.330 63 Y C -1.327 174.782 175.900 0.348 0.000 1.129 63 Y CA -0.190 58.030 58.100 0.199 0.000 1.365 63 Y CB 0.440 38.972 38.460 0.120 0.000 1.233 63 Y HN 0.759 nan 8.280 nan 0.000 0.529 64 Y N 6.860 126.986 120.300 -0.291 0.000 2.274 64 Y HA 0.273 4.726 4.550 -0.161 0.000 0.323 64 Y C -1.006 174.716 175.900 -0.296 0.000 1.171 64 Y CA -1.162 56.794 58.100 -0.240 0.000 1.163 64 Y CB 0.494 39.014 38.460 0.099 0.000 1.183 64 Y HN 0.602 nan 8.280 nan 0.000 0.424 79 S N -0.687 115.025 115.700 0.020 0.000 2.625 79 S HA 0.394 4.767 4.470 -0.162 0.000 0.271 79 S C 0.125 174.756 174.600 0.051 0.000 1.161 79 S CA -0.142 58.077 58.200 0.032 0.000 0.820 79 S CB 1.541 64.761 63.200 0.034 0.000 1.137 79 S HN 0.233 nan 8.310 nan 0.000 0.470 80 N N 0.287 119.028 118.700 0.069 0.000 2.494 80 N HA 0.198 4.841 4.740 -0.162 0.000 0.182 80 N C -0.403 175.215 175.510 0.180 0.000 1.076 80 N CA 0.737 53.852 53.050 0.108 0.000 0.908 80 N CB -0.064 38.491 38.487 0.113 0.000 0.967 80 N HN 0.617 nan 8.380 nan 0.000 0.449 81 I N 0.456 121.103 120.570 0.127 0.000 2.512 81 I HA 0.235 4.308 4.170 -0.162 0.000 0.287 81 I C -1.217 174.931 176.117 0.053 0.000 1.069 81 I CA -0.787 60.572 61.300 0.098 0.000 1.056 81 I CB 2.379 40.411 38.000 0.053 0.000 1.229 81 I HN -0.345 nan 8.210 nan 0.000 0.429 82 V N 5.568 125.512 119.914 0.050 0.000 2.555 82 V HA 0.268 4.291 4.120 -0.162 0.000 0.302 82 V C 0.119 176.233 176.094 0.032 0.000 1.038 82 V CA -0.813 61.516 62.300 0.048 0.000 0.887 82 V CB 2.150 34.017 31.823 0.074 0.000 0.991 82 V HN 0.677 nan 8.190 nan 0.000 0.434 83 N N 2.412 121.129 118.700 0.030 0.000 2.414 83 N HA 0.134 4.777 4.740 -0.162 0.000 0.268 83 N C -0.228 175.321 175.510 0.065 0.000 1.286 83 N CA 0.626 53.701 53.050 0.041 0.000 0.896 83 N CB 0.454 38.964 38.487 0.038 0.000 1.093 83 N HN 0.823 nan 8.380 nan 0.000 0.480 84 T N 1.320 115.938 114.554 0.105 0.000 2.916 84 T HA 0.447 4.700 4.350 -0.162 0.000 0.292 84 T C -0.312 174.542 174.700 0.256 0.000 1.064 84 T CA -0.765 61.416 62.100 0.136 0.000 1.011 84 T CB 0.866 69.810 68.868 0.127 0.000 1.152 84 T HN 0.318 nan 8.240 nan 0.000 0.510 85 S N 1.690 117.524 115.700 0.223 0.000 2.603 85 S HA 0.677 5.050 4.470 -0.162 0.000 0.268 85 S C -0.655 174.251 174.600 0.510 0.000 1.317 85 S CA -0.436 57.928 58.200 0.274 0.000 1.012 85 S CB -0.046 63.275 63.200 0.200 0.000 0.926 85 S HN 0.614 nan 8.310 nan 0.000 0.539 86 F N -1.105 118.984 119.950 0.231 0.000 2.754 86 F HA 0.805 5.242 4.527 -0.150 0.000 0.320 86 F C -1.633 174.165 175.800 -0.003 0.000 1.156 86 F CA -1.521 56.552 58.000 0.121 0.000 0.950 86 F CB 0.609 39.654 39.000 0.075 0.000 1.388 86 F HN 0.307 nan 8.300 nan 0.000 0.485 87 L N 1.540 122.815 121.223 0.087 0.000 2.323 87 L HA 0.704 4.946 4.340 -0.162 0.000 0.265 87 L C -1.328 175.652 176.870 0.184 0.000 1.012 87 L CA -1.064 53.772 54.840 -0.007 0.000 0.820 87 L CB 2.292 44.368 42.059 0.027 0.000 1.334 87 L HN 0.761 nan 8.230 nan 0.000 0.427 88 L N 1.301 122.588 121.223 0.108 0.000 2.377 88 L HA 0.552 4.794 4.340 -0.162 0.000 0.270 88 L C -1.446 175.497 176.870 0.122 0.000 0.991 88 L CA -0.189 54.738 54.840 0.144 0.000 0.851 88 L CB 0.910 42.993 42.059 0.040 0.000 1.218 88 L HN 0.303 nan 8.230 nan 0.000 0.420 89 F N 5.033 124.961 119.950 -0.038 0.000 2.397 89 F HA 0.599 5.031 4.527 -0.158 0.000 0.331 89 F C -1.919 173.862 175.800 -0.031 0.000 1.090 89 F CA -2.505 55.469 58.000 -0.042 0.000 1.065 89 F CB 0.894 39.869 39.000 -0.041 0.000 1.184 89 F HN 0.354 nan 8.300 nan 0.000 0.499 90 P HA 0.145 nan 4.420 nan 0.000 0.271 90 P C -0.565 176.800 177.300 0.107 0.000 1.216 90 P CA -0.177 62.962 63.100 0.064 0.000 0.771 90 P CB 0.480 32.184 31.700 0.007 0.000 0.864 91 R N 1.452 121.994 120.500 0.069 0.000 2.641 91 R HA 0.144 4.386 4.340 -0.162 0.000 0.269 91 R C 1.440 177.768 176.300 0.047 0.000 1.074 91 R CA -0.086 56.048 56.100 0.057 0.000 1.133 91 R CB 0.100 30.425 30.300 0.042 0.000 1.029 91 R HN 0.490 nan 8.270 nan 0.000 0.488 92 S N 0.726 116.451 115.700 0.042 0.000 2.400 92 S HA -0.177 4.196 4.470 -0.162 0.000 0.232 92 S C 1.830 176.444 174.600 0.024 0.000 1.025 92 S CA 1.393 59.612 58.200 0.033 0.000 0.993 92 S CB -0.130 63.087 63.200 0.029 0.000 0.808 92 S HN 0.591 nan 8.310 nan 0.000 0.478 93 S N 1.796 117.512 115.700 0.027 0.000 2.414 93 S HA -0.214 4.159 4.470 -0.162 0.000 0.241 93 S C 1.644 176.254 174.600 0.017 0.000 1.079 93 S CA 1.524 59.740 58.200 0.027 0.000 1.087 93 S CB -0.594 62.629 63.200 0.037 0.000 0.927 93 S HN 0.524 nan 8.310 nan 0.000 0.456 94 I N 1.092 121.666 120.570 0.006 0.000 2.530 94 I HA -0.204 3.869 4.170 -0.162 0.000 0.257 94 I C 1.977 178.072 176.117 -0.037 0.000 1.179 94 I CA 0.841 62.127 61.300 -0.023 0.000 1.440 94 I CB -0.137 37.846 38.000 -0.028 0.000 1.087 94 I HN 0.191 nan 8.210 nan 0.000 0.440 95 S N 0.653 116.342 115.700 -0.017 0.000 2.383 95 S HA -0.233 4.140 4.470 -0.162 0.000 0.229 95 S C 1.812 176.403 174.600 -0.015 0.000 1.030 95 S CA 1.398 59.587 58.200 -0.018 0.000 1.002 95 S CB -0.156 63.042 63.200 -0.005 0.000 0.829 95 S HN 0.416 nan 8.310 nan 0.000 0.467 96 K N 0.553 120.953 120.400 0.000 0.000 2.280 96 K HA 0.036 4.259 4.320 -0.162 0.000 0.202 96 K C 0.979 177.589 176.600 0.017 0.000 1.047 96 K CA 0.692 56.989 56.287 0.016 0.000 0.942 96 K CB -0.087 32.434 32.500 0.035 0.000 0.739 96 K HN 0.162 nan 8.250 nan 0.000 0.457 97 T N 0.774 115.311 114.554 -0.028 0.000 2.902 97 T HA 0.160 4.413 4.350 -0.162 0.000 0.280 97 T C -2.147 172.443 174.700 -0.182 0.000 0.992 97 T CA -1.780 60.243 62.100 -0.128 0.000 1.015 97 T CB 1.218 69.978 68.868 -0.180 0.000 1.044 97 T HN -0.028 nan 8.240 nan 0.000 0.520 98 P HA 0.237 nan 4.420 nan 0.000 0.261 98 P C -0.209 176.947 177.300 -0.239 0.000 1.268 98 P CA 0.087 63.063 63.100 -0.206 0.000 0.833 98 P CB 0.060 31.679 31.700 -0.135 0.000 1.231 99 L N 0.974 121.997 121.223 -0.333 0.000 2.367 99 L HA 0.321 4.564 4.340 -0.162 0.000 0.275 99 L C 0.808 177.585 176.870 -0.156 0.000 1.129 99 L CA -0.033 54.658 54.840 -0.247 0.000 0.839 99 L CB 0.242 42.132 42.059 -0.282 0.000 1.133 99 L HN -0.126 nan 8.230 nan 0.000 0.453 100 R N 2.913 123.336 120.500 -0.129 0.000 2.673 100 R HA 0.464 4.707 4.340 -0.162 0.000 0.281 100 R C -1.118 175.121 176.300 -0.102 0.000 0.991 100 R CA -1.173 54.866 56.100 -0.101 0.000 0.896 100 R CB 2.303 32.549 30.300 -0.089 0.000 1.201 100 R HN 0.377 nan 8.270 nan 0.000 0.457 101 L N 2.055 123.223 121.223 -0.092 0.000 2.418 101 L HA 0.159 4.401 4.340 -0.162 0.000 0.274 101 L C 1.350 178.163 176.870 -0.096 0.000 1.135 101 L CA 0.501 55.284 54.840 -0.094 0.000 0.870 101 L CB 1.265 43.269 42.059 -0.092 0.000 1.154 101 L HN 0.908 nan 8.230 nan 0.000 0.462 102 A N 3.671 126.429 122.820 -0.103 0.000 2.014 102 A HA -0.109 4.113 4.320 -0.162 0.000 0.218 102 A C 1.367 178.913 177.584 -0.064 0.000 1.163 102 A CA 1.347 53.330 52.037 -0.091 0.000 0.652 102 A CB -0.509 18.418 19.000 -0.121 0.000 0.808 102 A HN 0.872 nan 8.150 nan 0.000 0.449 103 N N -1.228 117.435 118.700 -0.062 0.000 2.251 103 N HA 0.134 4.777 4.740 -0.162 0.000 0.217 103 N C 0.442 175.895 175.510 -0.096 0.000 1.124 103 N CA 0.860 53.873 53.050 -0.061 0.000 0.843 103 N CB 0.162 38.621 38.487 -0.047 0.000 1.024 103 N HN 0.186 nan 8.380 nan 0.000 0.501 104 S N -0.431 115.205 115.700 -0.107 0.000 3.844 104 S HA -0.202 4.171 4.470 -0.162 0.000 0.256 104 S C 0.051 174.526 174.600 -0.207 0.000 1.740 104 S CA 1.336 59.453 58.200 -0.138 0.000 3.913 104 S CB -1.010 62.112 63.200 -0.129 0.000 0.658 104 S HN 0.455 nan 8.310 nan 0.000 0.463 105 I N 2.048 122.469 120.570 -0.248 0.000 2.498 105 I HA 0.518 4.590 4.170 -0.162 0.000 0.290 105 I C 0.803 176.782 176.117 -0.230 0.000 1.032 105 I CA -0.141 60.948 61.300 -0.352 0.000 1.073 105 I CB 0.928 38.607 38.000 -0.536 0.000 1.251 105 I HN 0.524 nan 8.210 nan 0.000 0.426 106 G N 6.220 114.907 108.800 -0.189 0.000 2.378 106 G HA2 0.401 4.263 3.960 -0.162 0.000 0.255 106 G HA3 0.401 4.263 3.960 -0.162 0.000 0.255 106 G C -0.590 174.198 174.900 -0.186 0.000 1.270 106 G CA -0.336 44.670 45.100 -0.156 0.000 0.876 106 G HN 0.564 nan 8.290 nan 0.000 0.521 107 L N 3.507 124.622 121.223 -0.181 0.000 2.298 107 L HA 0.527 4.769 4.340 -0.162 0.000 0.284 107 L C -0.898 175.816 176.870 -0.259 0.000 1.013 107 L CA -0.899 53.835 54.840 -0.177 0.000 0.824 107 L CB 1.178 43.195 42.059 -0.069 0.000 1.221 107 L HN 0.337 nan 8.230 nan 0.000 0.418 108 I N 4.716 125.035 120.570 -0.417 0.000 2.330 108 I HA 0.207 4.280 4.170 -0.162 0.000 0.286 108 I C 0.184 176.083 176.117 -0.363 0.000 1.025 108 I CA -0.287 60.684 61.300 -0.549 0.000 1.197 108 I CB 1.106 38.478 38.000 -1.046 0.000 1.358 108 I HN 0.469 nan 8.210 nan 0.000 0.467 109 D N 4.700 124.999 120.400 -0.167 0.000 2.400 109 D HA 0.048 4.591 4.640 -0.162 0.000 0.238 109 D C 1.142 177.470 176.300 0.045 0.000 1.157 109 D CA 0.220 54.199 54.000 -0.035 0.000 0.889 109 D CB 1.317 42.110 40.800 -0.012 0.000 1.199 109 D HN 0.623 nan 8.370 nan 0.000 0.436 110 A N 2.349 125.214 122.820 0.074 0.000 1.917 110 A HA -0.152 4.070 4.320 -0.162 0.000 0.219 110 A C 1.964 179.617 177.584 0.114 0.000 1.182 110 A CA 2.064 54.169 52.037 0.114 0.000 0.633 110 A CB -0.726 18.317 19.000 0.072 0.000 0.819 110 A HN 0.658 nan 8.150 nan 0.000 0.448 111 G N -2.830 106.024 108.800 0.090 0.000 2.920 111 G HA2 0.149 4.012 3.960 -0.162 0.000 0.208 111 G HA3 0.149 4.012 3.960 -0.162 0.000 0.208 111 G C 0.371 175.339 174.900 0.114 0.000 1.159 111 G CA 0.038 45.187 45.100 0.081 0.000 0.784 111 G HN 0.460 nan 8.290 nan 0.000 0.535 112 Y N 1.594 121.902 120.300 0.013 0.000 2.526 112 Y HA 0.310 4.761 4.550 -0.164 0.000 0.330 112 Y C 0.988 176.907 175.900 0.031 0.000 1.156 112 Y CA -0.418 57.687 58.100 0.008 0.000 1.419 112 Y CB 0.748 39.197 38.460 -0.018 0.000 1.250 112 Y HN -0.064 nan 8.280 nan 0.000 0.540 113 R N 4.174 124.309 120.500 -0.607 0.000 2.600 113 R HA 0.248 4.490 4.340 -0.162 0.000 0.392 113 R C 0.417 176.328 176.300 -0.647 0.000 1.032 113 R CA 0.260 56.084 56.100 -0.460 0.000 1.139 113 R CB 0.453 30.622 30.300 -0.218 0.000 1.400 113 R HN 0.843 nan 8.270 nan 0.000 0.566 114 G N 0.622 108.574 108.800 -1.414 0.000 2.588 114 G HA2 0.124 3.986 3.960 -0.162 0.000 0.281 114 G HA3 0.124 3.986 3.960 -0.162 0.000 0.281 114 G C -0.474 174.264 174.900 -0.270 0.000 1.236 114 G CA -0.376 44.281 45.100 -0.738 0.000 0.969 114 G HN 0.148 nan 8.290 nan 0.000 0.504 115 E N -0.712 119.500 120.200 0.021 0.000 2.383 115 E HA 0.101 4.354 4.350 -0.162 0.000 0.264 115 E C -0.009 176.744 176.600 0.256 0.000 1.050 115 E CA -0.676 55.792 56.400 0.114 0.000 0.896 115 E CB 0.434 30.187 29.700 0.088 0.000 0.982 115 E HN 0.065 nan 8.360 nan 0.000 0.424 116 I N 4.932 125.628 120.570 0.210 0.000 2.471 116 I HA 0.171 4.243 4.170 -0.162 0.000 0.286 116 I C 0.171 176.375 176.117 0.145 0.000 1.079 116 I CA -0.061 61.359 61.300 0.200 0.000 1.398 116 I CB -0.023 38.086 38.000 0.182 0.000 1.403 116 I HN 0.470 nan 8.210 nan 0.000 0.530 117 I N 4.766 125.408 120.570 0.121 0.000 2.569 117 I HA 0.545 4.618 4.170 -0.162 0.000 0.296 117 I C 0.163 176.344 176.117 0.105 0.000 1.028 117 I CA -0.488 60.888 61.300 0.126 0.000 1.082 117 I CB 2.038 40.128 38.000 0.150 0.000 1.264 117 I HN 0.641 nan 8.210 nan 0.000 0.429 118 A N 4.607 127.486 122.820 0.098 0.000 2.253 118 A HA 0.797 5.020 4.320 -0.162 0.000 0.316 118 A C 0.036 177.635 177.584 0.025 0.000 1.327 118 A CA -0.555 51.515 52.037 0.054 0.000 0.917 118 A CB 0.382 19.405 19.000 0.039 0.000 1.162 118 A HN 0.791 nan 8.150 nan 0.000 0.535 119 A N 4.009 126.829 122.820 0.000 0.000 2.539 119 A HA 0.556 4.779 4.320 -0.162 0.000 0.306 119 A C -0.223 177.228 177.584 -0.222 0.000 1.392 119 A CA -0.107 51.831 52.037 -0.165 0.000 1.060 119 A CB -0.559 18.399 19.000 -0.071 0.000 1.134 119 A HN 0.793 nan 8.150 nan 0.000 0.542 120 L N 2.766 123.843 121.223 -0.244 0.000 2.272 120 L HA 0.301 4.544 4.340 -0.162 0.000 0.289 120 L C -0.036 176.710 176.870 -0.207 0.000 1.032 120 L CA -0.527 54.206 54.840 -0.179 0.000 0.810 120 L CB 1.504 43.492 42.059 -0.118 0.000 1.205 120 L HN 0.589 nan 8.230 nan 0.000 0.422 121 D N 3.287 123.582 120.400 -0.175 0.000 2.339 121 D HA 0.015 4.558 4.640 -0.162 0.000 0.241 121 D C -0.499 175.721 176.300 -0.133 0.000 1.183 121 D CA -0.290 53.619 54.000 -0.152 0.000 0.859 121 D CB 0.999 41.722 40.800 -0.128 0.000 1.067 121 D HN 0.353 nan 8.370 nan 0.000 0.484 122 N N 2.153 120.783 118.700 -0.116 0.000 2.415 122 N HA -0.021 4.621 4.740 -0.162 0.000 0.246 122 N C 1.133 176.600 175.510 -0.072 0.000 1.078 122 N CA -0.160 52.830 53.050 -0.100 0.000 0.942 122 N CB 0.930 39.385 38.487 -0.055 0.000 1.140 122 N HN 0.277 nan 8.380 nan 0.000 0.501 123 T N -0.362 114.146 114.554 -0.077 0.000 3.055 123 T HA -0.018 4.235 4.350 -0.162 0.000 0.265 123 T C 1.105 175.788 174.700 -0.029 0.000 1.111 123 T CA 0.334 62.403 62.100 -0.053 0.000 1.118 123 T CB -0.274 68.560 68.868 -0.056 0.000 0.909 123 T HN 0.425 nan 8.240 nan 0.000 0.501 124 S N 2.014 117.704 115.700 -0.017 0.000 2.624 124 S HA 0.143 4.516 4.470 -0.162 0.000 0.263 124 S C 0.272 174.880 174.600 0.014 0.000 1.287 124 S CA -0.156 58.051 58.200 0.010 0.000 0.990 124 S CB 0.764 63.989 63.200 0.042 0.000 0.950 124 S HN 0.437 nan 8.310 nan 0.000 0.561 125 D N -0.054 120.357 120.400 0.020 0.000 2.328 125 D HA 0.174 4.717 4.640 -0.162 0.000 0.221 125 D C 0.125 176.443 176.300 0.029 0.000 1.072 125 D CA 0.073 54.084 54.000 0.018 0.000 0.850 125 D CB -0.095 40.713 40.800 0.013 0.000 0.922 125 D HN 0.494 nan 8.370 nan 0.000 0.516 126 Q N 0.530 120.359 119.800 0.047 0.000 2.301 126 Q HA 0.299 4.541 4.340 -0.162 0.000 0.267 126 Q C -0.393 175.657 176.000 0.083 0.000 1.035 126 Q CA -0.878 54.962 55.803 0.062 0.000 0.856 126 Q CB 1.812 30.593 28.738 0.073 0.000 1.337 126 Q HN 0.080 nan 8.270 nan 0.000 0.450 127 E N 0.895 121.137 120.200 0.069 0.000 2.604 127 E HA -0.155 4.098 4.350 -0.162 0.000 0.267 127 E C -1.349 175.343 176.600 0.152 0.000 0.970 127 E CA 1.005 57.440 56.400 0.059 0.000 0.956 127 E CB 0.359 30.075 29.700 0.026 0.000 0.939 127 E HN 0.375 nan 8.360 nan 0.000 0.465 128 Y N 2.325 122.618 120.300 -0.012 0.000 2.406 128 Y HA 0.212 4.664 4.550 -0.163 0.000 0.340 128 Y C -0.818 175.087 175.900 0.008 0.000 0.975 128 Y CA -0.697 57.439 58.100 0.059 0.000 1.056 128 Y CB 1.226 39.701 38.460 0.024 0.000 1.210 128 Y HN 0.492 nan 8.280 nan 0.000 0.448 129 H N 7.452 126.268 119.070 -0.423 0.000 2.519 129 H HA 0.412 4.871 4.556 -0.163 0.000 0.316 129 H C -0.288 174.963 175.328 -0.129 0.000 1.065 129 H CA -0.599 55.334 56.048 -0.191 0.000 1.264 129 H CB 1.511 31.159 29.762 -0.190 0.000 1.413 129 H HN 0.696 nan 8.280 nan 0.000 0.465 130 I N -0.706 119.945 120.570 0.134 0.000 2.676 130 I HA 0.572 4.645 4.170 -0.162 0.000 0.309 130 I C -0.536 175.634 176.117 0.088 0.000 0.990 130 I CA -0.931 60.456 61.300 0.145 0.000 1.168 130 I CB 1.647 39.745 38.000 0.163 0.000 1.343 130 I HN 0.067 nan 8.210 nan 0.000 0.482 131 K N 2.540 122.983 120.400 0.072 0.000 2.426 131 K HA 0.380 4.603 4.320 -0.162 0.000 0.251 131 K C -0.848 175.769 176.600 0.028 0.000 0.941 131 K CA -1.075 55.236 56.287 0.039 0.000 0.808 131 K CB 2.081 34.592 32.500 0.018 0.000 1.265 131 K HN 0.844 nan 8.250 nan 0.000 0.432 132 K N 1.167 121.572 120.400 0.008 0.000 2.524 132 K HA -0.098 4.125 4.320 -0.162 0.000 0.279 132 K C 0.043 176.605 176.600 -0.063 0.000 0.993 132 K CA 1.694 57.970 56.287 -0.018 0.000 1.030 132 K CB -0.310 32.170 32.500 -0.033 0.000 0.891 132 K HN 0.749 nan 8.250 nan 0.000 0.488 133 N N 0.518 119.152 118.700 -0.109 0.000 2.972 133 N HA -0.203 4.439 4.740 -0.162 0.000 0.225 133 N C -1.120 174.380 175.510 -0.017 0.000 0.883 133 N CA 1.424 54.344 53.050 -0.218 0.000 1.010 133 N CB -1.096 37.210 38.487 -0.301 0.000 1.052 133 N HN 0.751 nan 8.380 nan 0.000 0.598 134 D N 0.560 120.991 120.400 0.050 0.000 2.370 134 D HA 0.185 4.727 4.640 -0.162 0.000 0.235 134 D C 0.429 176.830 176.300 0.169 0.000 1.228 134 D CA 0.782 54.843 54.000 0.101 0.000 0.884 134 D CB 0.430 41.291 40.800 0.101 0.000 1.201 134 D HN 0.111 nan 8.370 nan 0.000 0.456 135 K N 1.122 121.604 120.400 0.136 0.000 2.756 135 K HA 0.295 4.518 4.320 -0.162 0.000 0.218 135 K C -0.062 176.584 176.600 0.077 0.000 1.057 135 K CA -0.051 56.307 56.287 0.119 0.000 1.056 135 K CB 0.367 32.937 32.500 0.117 0.000 1.235 135 K HN 0.204 nan 8.250 nan 0.000 0.547 136 L N 0.933 122.197 121.223 0.068 0.000 2.664 136 L HA 0.352 4.595 4.340 -0.162 0.000 0.233 136 L C -0.014 176.880 176.870 0.040 0.000 1.113 136 L CA -0.172 54.696 54.840 0.047 0.000 0.896 136 L CB 1.100 43.183 42.059 0.039 0.000 1.163 136 L HN 0.155 nan 8.230 nan 0.000 0.497 137 V N -0.289 119.651 119.914 0.042 0.000 3.147 137 V HA 0.470 4.493 4.120 -0.162 0.000 0.306 137 V C -1.534 174.583 176.094 0.039 0.000 1.209 137 V CA -0.511 61.819 62.300 0.049 0.000 1.023 137 V CB 2.627 34.480 31.823 0.050 0.000 1.059 137 V HN 0.304 nan 8.190 nan 0.000 0.435 138 Q N 2.754 122.592 119.800 0.065 0.000 2.435 138 Q HA 0.631 4.873 4.340 -0.162 0.000 0.282 138 Q C -2.358 173.684 176.000 0.071 0.000 1.020 138 Q CA -0.934 54.888 55.803 0.031 0.000 0.820 138 Q CB 2.407 31.142 28.738 -0.006 0.000 1.436 138 Q HN 0.427 nan 8.270 nan 0.000 0.395 139 L N 2.021 123.261 121.223 0.029 0.000 2.289 139 L HA 0.692 4.934 4.340 -0.162 0.000 0.285 139 L C -0.383 176.487 176.870 0.001 0.000 1.049 139 L CA -0.491 54.399 54.840 0.084 0.000 0.804 139 L CB 1.576 43.655 42.059 0.035 0.000 1.195 139 L HN 0.630 nan 8.230 nan 0.000 0.428 140 V N 1.799 121.731 119.914 0.029 0.000 3.040 140 V HA 0.800 4.823 4.120 -0.162 0.000 0.312 140 V C -0.502 175.590 176.094 -0.003 0.000 1.115 140 V CA -0.486 61.751 62.300 -0.105 0.000 0.998 140 V CB 2.388 33.944 31.823 -0.444 0.000 1.042 140 V HN 0.802 nan 8.190 nan 0.000 0.433 141 S N 2.746 118.436 115.700 -0.017 0.000 2.617 141 S HA 0.499 4.871 4.470 -0.162 0.000 0.283 141 S C 0.506 175.143 174.600 0.062 0.000 1.189 141 S CA -0.318 57.930 58.200 0.080 0.000 1.036 141 S CB 0.914 64.163 63.200 0.081 0.000 1.014 141 S HN 0.705 nan 8.310 nan 0.000 0.522 142 F N 1.922 121.932 119.950 0.100 0.000 2.307 142 F HA -0.064 4.364 4.527 -0.165 0.000 0.301 142 F C 2.736 178.575 175.800 0.065 0.000 1.076 142 F CA 1.816 59.870 58.000 0.090 0.000 1.383 142 F CB -0.415 38.631 39.000 0.077 0.000 1.055 142 F HN 0.814 nan 8.300 nan 0.000 0.526 143 T N -3.830 110.860 114.554 0.227 0.000 3.067 143 T HA 0.223 4.476 4.350 -0.162 0.000 0.261 143 T C 1.893 176.637 174.700 0.074 0.000 1.110 143 T CA 0.592 62.775 62.100 0.137 0.000 1.113 143 T CB -0.333 68.604 68.868 0.116 0.000 0.917 143 T HN 0.402 nan 8.240 nan 0.000 0.499 144 G N 0.856 109.675 108.800 0.033 0.000 2.168 144 G HA2 -0.100 3.762 3.960 -0.162 0.000 0.257 144 G HA3 -0.100 3.762 3.960 -0.162 0.000 0.257 144 G C 0.037 174.930 174.900 -0.011 0.000 0.997 144 G CA 0.579 45.665 45.100 -0.024 0.000 0.708 144 G HN 1.150 nan 8.290 nan 0.000 0.520 145 E N 0.318 120.526 120.200 0.014 0.000 2.349 145 E HA 0.688 4.940 4.350 -0.162 0.000 0.262 145 E C -1.732 174.866 176.600 -0.003 0.000 1.088 145 E CA -1.158 55.251 56.400 0.015 0.000 0.899 145 E CB -0.021 29.703 29.700 0.039 0.000 1.044 145 E HN 0.307 nan 8.360 nan 0.000 0.420 146 P HA 0.156 nan 4.420 nan 0.000 0.267 146 P C -0.599 176.694 177.300 -0.011 0.000 1.200 146 P CA -0.210 62.882 63.100 -0.014 0.000 0.772 146 P CB 0.432 32.124 31.700 -0.012 0.000 0.855 147 L N 1.736 122.953 121.223 -0.011 0.000 2.329 147 L HA 0.450 4.693 4.340 -0.162 0.000 0.279 147 L C 0.562 177.457 176.870 0.041 0.000 1.014 147 L CA -0.397 54.448 54.840 0.009 0.000 0.814 147 L CB 1.776 43.829 42.059 -0.010 0.000 1.257 147 L HN 0.497 nan 8.230 nan 0.000 0.424 148 S N 2.116 117.855 115.700 0.065 0.000 2.600 148 S HA 0.856 5.228 4.470 -0.162 0.000 0.300 148 S C -0.787 173.992 174.600 0.298 0.000 1.087 148 S CA -0.678 57.544 58.200 0.038 0.000 0.965 148 S CB 2.278 65.344 63.200 -0.223 0.000 1.089 148 S HN 0.458 nan 8.310 nan 0.000 0.496 149 F N -1.009 118.974 119.950 0.056 0.000 2.619 149 F HA 0.827 5.280 4.527 -0.124 0.000 0.308 149 F C -0.896 175.016 175.800 0.187 0.000 1.097 149 F CA -0.975 57.129 58.000 0.173 0.000 0.953 149 F CB 1.347 40.361 39.000 0.023 0.000 1.287 149 F HN 0.837 nan 8.300 nan 0.000 0.446 150 E N 3.711 124.097 120.200 0.311 0.000 2.277 150 E HA 0.628 4.881 4.350 -0.162 0.000 0.266 150 E C -1.705 174.988 176.600 0.155 0.000 0.901 150 E CA -1.091 55.376 56.400 0.110 0.000 0.782 150 E CB 2.680 32.470 29.700 0.151 0.000 1.228 150 E HN 0.793 nan 8.360 nan 0.000 0.424 151 L N 2.236 123.527 121.223 0.113 0.000 2.292 151 L HA 0.581 4.824 4.340 -0.162 0.000 0.284 151 L C -0.485 176.419 176.870 0.055 0.000 1.065 151 L CA -1.048 53.858 54.840 0.110 0.000 0.806 151 L CB 1.359 43.499 42.059 0.135 0.000 1.175 151 L HN 0.432 nan 8.230 nan 0.000 0.431 152 V N 2.072 122.006 119.914 0.033 0.000 2.971 152 V HA 0.130 4.152 4.120 -0.162 0.000 0.309 152 V C 0.419 176.517 176.094 0.007 0.000 1.130 152 V CA -0.230 62.078 62.300 0.013 0.000 0.964 152 V CB 2.613 34.432 31.823 -0.006 0.000 1.029 152 V HN 0.798 nan 8.190 nan 0.000 0.427 153 E N 1.858 122.060 120.200 0.004 0.000 2.276 153 E HA 0.279 4.531 4.350 -0.162 0.000 0.193 153 E C 0.417 177.014 176.600 -0.006 0.000 0.983 153 E CA 1.091 57.493 56.400 0.003 0.000 0.861 153 E CB 0.833 30.537 29.700 0.007 0.000 0.817 153 E HN 0.998 nan 8.360 nan 0.000 0.485 154 E N -2.142 118.051 120.200 -0.011 0.000 2.408 154 E HA 0.844 5.097 4.350 -0.162 0.000 0.275 154 E C -0.356 176.229 176.600 -0.024 0.000 0.935 154 E CA -0.113 56.277 56.400 -0.018 0.000 0.775 154 E CB 1.401 nan 29.700 nan 0.000 1.277 154 E HN 0.847 nan 8.360 nan 0.000 0.455 155 L N 0.000 121.205 121.223 -0.030 0.000 2.949 155 L HA 0.000 4.243 4.340 -0.162 0.000 0.249 155 L CA 0.000 nan 54.840 nan 0.000 0.813 155 L CB 0.000 nan 42.059 nan 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502