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 1pll_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIX YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N 4.446 118.969 114.554 -0.052 0.000 2.765 2 T HA 0.371 4.727 4.350 0.010 0.000 0.284 2 T C -0.003 174.632 174.700 -0.108 0.000 0.946 2 T CA 0.508 62.548 62.100 -0.098 0.000 1.185 2 T CB -0.266 68.563 68.868 -0.064 0.000 0.887 2 T HN 0.718 nan 8.240 nan 0.000 0.532 3 E N 2.497 122.584 120.200 -0.188 0.000 2.469 3 E HA 0.612 4.968 4.350 0.010 0.000 0.246 3 E C -1.336 175.052 176.600 -0.353 0.000 0.969 3 E CA -0.978 55.332 56.400 -0.150 0.000 0.881 3 E CB 0.930 30.582 29.700 -0.079 0.000 1.320 3 E HN 0.420 nan 8.360 nan 0.000 0.421 4 Y N -0.432 119.885 120.300 0.027 0.000 2.532 4 Y HA 0.234 4.790 4.550 0.009 0.000 0.318 4 Y C -1.140 174.782 175.900 0.037 0.000 1.138 4 Y CA -0.890 57.236 58.100 0.042 0.000 1.306 4 Y CB 1.230 39.721 38.460 0.051 0.000 1.106 4 Y HN 0.393 nan 8.280 nan 0.000 0.588 5 K N 3.516 124.003 120.400 0.145 0.000 2.021 5 K HA 0.135 4.462 4.320 0.010 0.000 0.238 5 K C -0.005 176.682 176.600 0.145 0.000 1.149 5 K CA 0.006 56.356 56.287 0.106 0.000 1.105 5 K CB 0.213 32.756 32.500 0.071 0.000 1.246 5 K HN 0.306 nan 8.250 nan 0.000 0.307 6 L N 1.236 122.520 121.223 0.102 0.000 2.867 6 L HA 0.462 4.808 4.340 0.010 0.000 0.158 6 L C 0.852 177.602 176.870 -0.200 0.000 1.387 6 L CA -0.699 54.175 54.840 0.056 0.000 1.696 6 L CB -0.564 41.515 42.059 0.034 0.000 2.480 6 L HN 0.194 nan 8.230 nan 0.000 0.522 7 V N -2.148 117.502 119.914 -0.440 0.000 3.180 7 V HA 0.315 4.441 4.120 0.010 0.000 0.266 7 V C -1.542 174.220 176.094 -0.553 0.000 1.885 7 V CA -0.751 61.125 62.300 -0.706 0.000 0.975 7 V CB 2.294 33.319 31.823 -1.330 0.000 1.338 7 V HN 0.283 nan 8.190 nan 0.000 0.463 8 V N 1.574 121.273 119.914 -0.358 0.000 2.686 8 V HA 0.639 4.765 4.120 0.010 0.000 0.306 8 V C -0.026 176.046 176.094 -0.038 0.000 1.065 8 V CA -0.254 61.976 62.300 -0.116 0.000 0.894 8 V CB 1.943 33.765 31.823 -0.002 0.000 1.004 8 V HN 0.669 nan 8.190 nan 0.000 0.424 9 V N 3.214 123.199 119.914 0.118 0.000 4.175 9 V HA 0.996 5.122 4.120 0.010 0.000 0.272 9 V C 0.830 177.020 176.094 0.161 0.000 1.171 9 V CA 0.584 62.959 62.300 0.126 0.000 0.803 9 V CB 1.541 33.430 31.823 0.111 0.000 1.223 9 V HN 1.136 nan 8.190 nan 0.000 0.413 10 G N -1.641 107.281 108.800 0.203 0.000 2.316 10 G HA2 0.613 4.579 3.960 0.010 0.000 0.296 10 G HA3 0.613 4.579 3.960 0.010 0.000 0.296 10 G C -1.287 173.915 174.900 0.503 0.000 1.399 10 G CA -0.072 45.254 45.100 0.376 0.000 0.833 10 G HN 0.993 nan 8.290 nan 0.000 0.565 11 A N -0.439 122.606 122.820 0.375 0.000 2.269 11 A HA 0.887 5.213 4.320 0.010 0.000 0.319 11 A C -2.404 175.287 177.584 0.179 0.000 1.110 11 A CA -1.518 50.675 52.037 0.261 0.000 0.847 11 A CB 0.963 20.084 19.000 0.201 0.000 1.161 11 A HN 0.362 nan 8.150 nan 0.000 0.497 12 P HA 0.351 nan 4.420 nan 0.000 0.230 12 P C 0.138 177.476 177.300 0.064 0.000 1.791 12 P CA 0.940 64.083 63.100 0.072 0.000 1.020 12 P CB 0.171 31.892 31.700 0.034 0.000 1.977 13 G N 0.124 108.970 108.800 0.078 0.000 2.419 13 G HA2 0.000 3.966 3.960 0.010 0.000 0.228 13 G HA3 0.000 3.966 3.960 0.010 0.000 0.228 13 G C 0.221 175.164 174.900 0.072 0.000 1.177 13 G CA -0.128 45.008 45.100 0.060 0.000 0.876 13 G HN 0.291 nan 8.290 nan 0.000 0.493 14 V N -3.618 116.349 119.914 0.087 0.000 3.251 14 V HA 0.879 5.005 4.120 0.010 0.000 0.239 14 V C 1.115 177.258 176.094 0.083 0.000 1.332 14 V CA 0.845 63.198 62.300 0.089 0.000 1.224 14 V CB 0.551 32.442 31.823 0.112 0.000 1.004 14 V HN 1.918 nan 8.190 nan 0.000 0.464 15 G N -0.721 108.130 108.800 0.085 0.000 0.000 15 G HA2 0.690 4.656 3.960 0.010 0.000 0.000 15 G HA3 0.690 4.656 3.960 0.010 0.000 0.000 15 G C -1.096 173.855 174.900 0.086 0.000 0.000 15 G CA 0.717 45.869 45.100 0.087 0.000 0.000 15 G HN 1.054 nan 8.290 nan 0.000 0.000 16 K N -2.429 nan 120.400 nan 0.000 0.000 16 K HA 0.950 5.276 4.320 0.010 0.000 0.000 16 K C 0.351 nan 176.600 nan 0.000 0.000 16 K CA 0.973 nan 56.287 nan 0.000 0.000 16 K CB 0.672 33.222 32.500 0.084 0.000 0.000 16 K HN 2.176 nan 8.250 nan 0.000 0.000 17 S N -2.385 113.369 115.700 0.090 0.000 0.000 17 S HA 0.262 4.738 4.470 0.010 0.000 0.000 17 S C 2.020 176.682 174.600 0.103 0.000 0.000 17 S CA 1.150 59.422 58.200 0.121 0.000 0.000 17 S CB -0.589 62.704 63.200 0.154 0.000 0.000 17 S HN 1.943 nan 8.310 nan 0.000 0.000 18 A N 3.348 126.227 122.820 0.098 0.000 2.014 18 A HA 0.193 4.519 4.320 0.010 0.000 0.218 18 A C 2.185 179.825 177.584 0.093 0.000 1.163 18 A CA 1.428 53.524 52.037 0.097 0.000 0.652 18 A CB -0.821 18.258 19.000 0.131 0.000 0.808 18 A HN 0.665 nan 8.150 nan 0.000 0.449 19 L N -0.439 120.830 121.223 0.077 0.000 2.083 19 L HA -0.100 4.246 4.340 0.010 0.000 0.209 19 L C 1.768 178.681 176.870 0.071 0.000 1.083 19 L CA 2.779 57.659 54.840 0.068 0.000 0.752 19 L CB -2.701 39.392 42.059 0.057 0.000 0.899 19 L HN 0.371 nan 8.230 nan 0.000 0.433 20 T N -1.837 112.741 114.554 0.041 0.000 3.113 20 T HA 0.157 4.513 4.350 0.010 0.000 0.256 20 T C 1.999 176.702 174.700 0.005 0.000 1.131 20 T CA 0.072 62.171 62.100 -0.002 0.000 1.074 20 T CB -0.057 68.757 68.868 -0.092 0.000 0.944 20 T HN 0.157 nan 8.240 nan 0.000 0.516 21 I N 1.328 121.913 120.570 0.026 0.000 2.617 21 I HA 0.048 4.225 4.170 0.010 0.000 0.256 21 I C 1.966 178.102 176.117 0.032 0.000 1.167 21 I CA 0.993 62.305 61.300 0.020 0.000 1.469 21 I CB -0.785 37.223 38.000 0.012 0.000 1.098 21 I HN 0.254 nan 8.210 nan 0.000 0.436 22 Q N 0.669 120.495 119.800 0.042 0.000 2.319 22 Q HA 0.076 4.422 4.340 0.010 0.000 0.217 22 Q C 0.554 176.611 176.000 0.095 0.000 0.924 22 Q CA 0.597 56.434 55.803 0.057 0.000 0.964 22 Q CB -0.166 28.601 28.738 0.048 0.000 1.025 22 Q HN 0.473 nan 8.270 nan 0.000 0.465 23 L N -2.927 118.359 121.223 0.105 0.000 2.033 23 L HA 0.131 4.477 4.340 0.010 0.000 0.115 23 L C 1.314 178.236 176.870 0.086 0.000 1.480 23 L CA 0.239 55.160 54.840 0.135 0.000 1.036 23 L CB -0.394 41.790 42.059 0.208 0.000 2.060 23 L HN 0.153 nan 8.230 nan 0.000 0.464 24 I N -0.281 120.290 120.570 0.002 0.000 2.091 24 I HA -0.281 3.895 4.170 0.010 0.000 0.239 24 I C 2.162 178.250 176.117 -0.049 0.000 1.061 24 I CA 1.595 62.864 61.300 -0.051 0.000 1.317 24 I CB -0.651 37.224 38.000 -0.209 0.000 1.031 24 I HN 0.400 nan 8.210 nan 0.000 0.401 25 Q N 0.533 120.289 119.800 -0.072 0.000 2.250 25 Q HA 0.032 4.378 4.340 0.010 0.000 0.200 25 Q C 0.335 176.353 176.000 0.030 0.000 0.941 25 Q CA 0.590 56.349 55.803 -0.074 0.000 0.872 25 Q CB -0.441 28.199 28.738 -0.163 0.000 0.965 25 Q HN 0.702 nan 8.270 nan 0.000 0.480 26 N N 0.295 119.098 118.700 0.172 0.000 2.890 26 N HA -0.171 4.575 4.740 0.010 0.000 0.257 26 N C -0.912 174.740 175.510 0.237 0.000 1.111 26 N CA 0.518 53.665 53.050 0.162 0.000 0.669 26 N CB -0.983 37.557 38.487 0.089 0.000 0.950 26 N HN 0.639 nan 8.380 nan 0.000 0.568 27 H N -1.846 117.245 119.070 0.036 0.000 2.849 27 H HA 0.511 5.073 4.556 0.010 0.000 0.271 27 H C -1.975 173.440 175.328 0.145 0.000 1.461 27 H CA -1.033 55.054 56.048 0.065 0.000 1.146 27 H CB 0.530 30.306 29.762 0.023 0.000 1.834 27 H HN 0.007 nan 8.280 nan 0.000 0.555 28 F N 2.265 121.910 119.950 -0.509 0.000 2.460 28 F HA 0.570 5.103 4.527 0.010 0.000 0.341 28 F C -0.856 174.715 175.800 -0.381 0.000 1.130 28 F CA -0.768 56.960 58.000 -0.453 0.000 0.962 28 F CB 1.328 40.221 39.000 -0.179 0.000 1.171 28 F HN 0.602 nan 8.300 nan 0.000 0.436 29 V N 5.383 124.739 119.914 -0.930 0.000 0.000 29 V HA 0.909 5.035 4.120 0.010 0.000 0.000 29 V C -0.231 175.332 176.094 -0.885 0.000 0.000 29 V CA 0.861 62.822 62.300 -0.566 0.000 0.000 29 V CB 1.457 33.181 31.823 -0.165 0.000 0.000 29 V HN 1.082 nan 8.190 nan 0.000 0.000 30 D N 0.298 nan 120.400 nan 0.000 0.000 30 D HA 0.648 5.294 4.640 0.010 0.000 0.000 30 D C -1.083 nan 176.300 nan 0.000 0.000 30 D CA 0.011 nan 54.000 nan 0.000 0.000 30 D CB 0.909 41.606 40.800 -0.172 0.000 0.000 30 D HN 0.862 nan 8.370 nan 0.000 0.000 31 E N -1.876 118.286 120.200 -0.064 0.000 0.000 31 E HA 0.492 4.848 4.350 0.010 0.000 0.000 31 E C -1.740 174.926 176.600 0.111 0.000 0.000 31 E CA -0.699 55.708 56.400 0.013 0.000 0.000 31 E CB 2.421 32.130 29.700 0.016 0.000 0.000 31 E HN 1.730 nan 8.360 nan 0.000 0.000 32 Y N 1.055 121.335 120.300 -0.034 0.000 2.730 32 Y HA -0.174 4.382 4.550 0.010 0.000 0.030 32 Y C -1.245 174.647 175.900 -0.013 0.000 1.974 32 Y CA 0.444 58.532 58.100 -0.020 0.000 1.257 32 Y CB -0.363 38.085 38.460 -0.020 0.000 1.924 32 Y HN 0.727 nan 8.280 nan 0.000 0.282 33 D N 8.586 128.742 120.400 -0.406 0.000 2.341 33 D HA 0.492 5.138 4.640 0.010 0.000 0.245 33 D C -2.256 173.517 176.300 -0.878 0.000 1.106 33 D CA -1.138 52.601 54.000 -0.435 0.000 0.905 33 D CB 1.043 41.697 40.800 -0.243 0.000 1.202 33 D HN 0.325 nan 8.370 nan 0.000 0.426 34 P HA 0.231 nan 4.420 nan 0.000 0.293 34 P C -0.836 176.341 177.300 -0.205 0.000 1.304 34 P CA -0.125 62.751 63.100 -0.374 0.000 0.767 34 P CB 0.200 31.860 31.700 -0.067 0.000 1.247 35 T N -2.913 111.611 114.554 -0.051 0.000 0.541 35 T HA -0.130 4.226 4.350 0.010 0.000 0.774 35 T C 0.139 174.841 174.700 0.004 0.000 0.992 35 T CA -0.014 62.088 62.100 0.003 0.000 4.077 35 T CB -1.473 67.403 68.868 0.014 0.000 2.303 35 T HN 0.408 nan 8.240 nan 0.000 0.398 36 I N 0.945 121.511 120.570 -0.007 0.000 2.273 36 I HA 0.275 4.451 4.170 0.010 0.000 0.313 36 I C 0.382 176.430 176.117 -0.114 0.000 0.643 36 I CA 0.073 61.359 61.300 -0.023 0.000 2.948 36 I CB -0.460 37.531 38.000 -0.014 0.000 1.609 36 I HN 0.872 nan 8.210 nan 0.000 0.514 37 E N 2.357 122.448 120.200 -0.181 0.000 4.044 37 E HA 0.124 4.480 4.350 0.010 0.000 0.216 37 E C -1.003 175.422 176.600 -0.291 0.000 1.104 37 E CA -0.218 55.983 56.400 -0.331 0.000 1.383 37 E CB 0.069 29.496 29.700 -0.455 0.000 1.195 37 E HN 0.347 nan 8.360 nan 0.000 0.442 38 D N 0.993 121.265 120.400 -0.213 0.000 2.357 38 D HA -0.030 4.616 4.640 0.010 0.000 0.265 38 D C -0.022 175.857 176.300 -0.701 0.000 1.334 38 D CA -0.026 53.813 54.000 -0.268 0.000 0.984 38 D CB 0.524 41.326 40.800 0.003 0.000 1.077 38 D HN 0.109 nan 8.370 nan 0.000 0.514 39 S N 2.056 117.341 115.700 -0.692 0.000 2.672 39 S HA 0.682 5.159 4.470 0.010 0.000 0.276 39 S C -0.587 173.344 174.600 -1.115 0.000 1.207 39 S CA -0.672 57.023 58.200 -0.842 0.000 1.002 39 S CB 0.772 63.732 63.200 -0.400 0.000 0.998 39 S HN 0.566 nan 8.310 nan 0.000 0.542 40 Y N -2.486 117.779 120.300 -0.059 0.000 2.583 40 Y HA 0.578 5.134 4.550 0.010 0.000 0.330 40 Y C -0.776 175.097 175.900 -0.046 0.000 1.185 40 Y CA -1.429 56.643 58.100 -0.047 0.000 1.107 40 Y CB 0.385 38.819 38.460 -0.043 0.000 1.344 40 Y HN 0.635 nan 8.280 nan 0.000 0.463 41 R N 1.723 122.301 120.500 0.130 0.000 2.758 41 R HA 0.880 5.226 4.340 0.010 0.000 0.265 41 R C -0.840 175.505 176.300 0.075 0.000 1.016 41 R CA -1.139 55.006 56.100 0.075 0.000 1.040 41 R CB 2.335 32.657 30.300 0.038 0.000 1.152 41 R HN 0.932 nan 8.270 nan 0.000 0.503 42 K N -1.004 119.432 120.400 0.059 0.000 0.000 42 K HA 0.436 4.762 4.320 0.010 0.000 0.000 42 K C -1.705 174.933 176.600 0.063 0.000 0.000 42 K CA -0.184 56.135 56.287 0.054 0.000 0.000 42 K CB 1.285 33.814 32.500 0.048 0.000 0.000 42 K HN 0.719 nan 8.250 nan 0.000 0.000 43 Q N -0.532 nan 119.800 nan 0.000 0.000 43 Q HA 0.665 5.011 4.340 0.010 0.000 0.000 43 Q C -1.680 nan 176.000 nan 0.000 0.000 43 Q CA -0.253 nan 55.803 nan 0.000 0.000 43 Q CB 1.199 29.962 28.738 0.042 0.000 0.000 43 Q HN 0.734 nan 8.270 nan 0.000 0.000 44 V N -1.534 118.413 119.914 0.054 0.000 0.000 44 V HA 0.749 4.875 4.120 0.010 0.000 0.000 44 V C -0.636 175.476 176.094 0.030 0.000 0.000 44 V CA -0.061 62.275 62.300 0.060 0.000 0.000 44 V CB 1.630 33.514 31.823 0.103 0.000 0.000 44 V HN 1.900 nan 8.190 nan 0.000 0.000 45 V N -1.183 118.752 119.914 0.034 0.000 0.000 45 V HA 1.126 5.252 4.120 0.010 0.000 0.000 45 V C 0.093 176.191 176.094 0.006 0.000 0.000 45 V CA -0.041 62.269 62.300 0.016 0.000 0.000 45 V CB 1.414 33.255 31.823 0.030 0.000 0.000 45 V HN 2.503 nan 8.190 nan 0.000 0.000 46 I N -1.032 nan 120.570 nan 0.000 0.000 46 I HA 0.772 4.948 4.170 0.010 0.000 0.000 46 I C -1.241 nan 176.117 nan 0.000 0.000 46 I CA -0.247 nan 61.300 nan 0.000 0.000 46 I CB 1.327 39.087 38.000 -0.400 0.000 0.000 46 I HN 0.802 nan 8.210 nan 0.000 0.000 47 D N 0.649 121.080 120.400 0.051 0.000 0.000 47 D HA 0.516 5.162 4.640 0.010 0.000 0.000 47 D C 0.546 176.863 176.300 0.029 0.000 0.000 47 D CA 1.522 55.550 54.000 0.047 0.000 0.000 47 D CB 0.452 41.277 40.800 0.041 0.000 0.000 47 D HN 2.442 nan 8.370 nan 0.000 0.000 48 G N 0.630 109.447 108.800 0.028 0.000 2.199 48 G HA2 -0.300 3.666 3.960 0.010 0.000 0.254 48 G HA3 -0.300 3.666 3.960 0.010 0.000 0.254 48 G C 0.278 175.189 174.900 0.019 0.000 0.982 48 G CA 0.322 45.436 45.100 0.023 0.000 0.632 48 G HN 0.337 nan 8.290 nan 0.000 0.529 49 E N 1.104 121.312 120.200 0.014 0.000 2.331 49 E HA 0.593 4.949 4.350 0.010 0.000 0.272 49 E C 0.578 177.187 176.600 0.016 0.000 1.036 49 E CA 0.022 56.435 56.400 0.021 0.000 0.864 49 E CB 0.615 30.335 29.700 0.033 0.000 1.035 49 E HN 0.035 nan 8.360 nan 0.000 0.408 50 T N 4.510 119.078 114.554 0.024 0.000 4.475 50 T HA 0.172 4.528 4.350 0.010 0.000 0.254 50 T C -0.512 174.204 174.700 0.026 0.000 1.160 50 T CA -0.263 61.849 62.100 0.020 0.000 1.091 50 T CB -1.279 67.597 68.868 0.014 0.000 1.377 50 T HN 0.371 nan 8.240 nan 0.000 1.057 51 C N 1.100 120.420 119.300 0.034 0.000 2.407 51 C HA 0.488 4.954 4.460 0.010 0.000 0.366 51 C C 1.311 176.328 174.990 0.046 0.000 1.213 51 C CA -1.058 57.993 59.018 0.055 0.000 2.011 51 C CB 0.783 28.588 27.740 0.109 0.000 2.306 51 C HN 0.628 nan 8.230 nan 0.000 0.527 52 L N 2.086 123.339 121.223 0.050 0.000 3.035 52 L HA 0.246 4.592 4.340 0.010 0.000 0.232 52 L C 0.257 177.165 176.870 0.064 0.000 1.341 52 L CA 0.018 54.885 54.840 0.044 0.000 1.177 52 L CB -0.725 41.349 42.059 0.024 0.000 1.555 52 L HN 0.646 nan 8.230 nan 0.000 0.473 53 L N 0.647 121.921 121.223 0.084 0.000 0.000 53 L HA -0.046 4.300 4.340 0.010 0.000 0.000 53 L C 0.601 177.495 176.870 0.040 0.000 0.000 53 L CA 1.502 56.400 54.840 0.096 0.000 0.000 53 L CB -0.169 41.993 42.059 0.172 0.000 0.000 53 L HN 0.496 nan 8.230 nan 0.000 0.000 54 D N -0.936 nan 120.400 nan 0.000 0.000 54 D HA 0.666 5.312 4.640 0.010 0.000 0.000 54 D C -1.280 nan 176.300 nan 0.000 0.000 54 D CA -0.399 nan 54.000 nan 0.000 0.000 54 D CB 0.923 41.737 40.800 0.023 0.000 0.000 54 D HN 0.435 nan 8.370 nan 0.000 0.000 55 I N -0.522 120.026 120.570 -0.036 0.000 0.000 55 I HA 0.337 4.513 4.170 0.010 0.000 0.000 55 I C -1.288 174.739 176.117 -0.150 0.000 0.000 55 I CA -0.312 60.937 61.300 -0.086 0.000 0.000 55 I CB 1.897 39.859 38.000 -0.064 0.000 0.000 55 I HN 0.705 nan 8.210 nan 0.000 0.000 56 L N 5.230 126.322 121.223 -0.218 0.000 2.272 56 L HA 0.566 4.912 4.340 0.010 0.000 0.284 56 L C -0.265 176.432 176.870 -0.289 0.000 1.045 56 L CA -0.243 54.409 54.840 -0.312 0.000 0.842 56 L CB 0.540 42.424 42.059 -0.291 0.000 1.224 56 L HN 0.647 nan 8.230 nan 0.000 0.430 57 D N 2.859 123.107 120.400 -0.254 0.000 2.362 57 D HA 0.411 5.057 4.640 0.010 0.000 0.242 57 D C -0.696 175.484 176.300 -0.199 0.000 1.132 57 D CA 0.359 54.276 54.000 -0.138 0.000 0.907 57 D CB 1.114 41.919 40.800 0.009 0.000 1.195 57 D HN 0.570 nan 8.370 nan 0.000 0.429 58 T N 0.148 114.629 114.554 -0.122 0.000 2.889 58 T HA 0.668 5.024 4.350 0.010 0.000 0.315 58 T C -0.415 174.348 174.700 0.105 0.000 1.291 58 T CA -0.765 61.267 62.100 -0.113 0.000 1.028 58 T CB 1.112 69.801 68.868 -0.299 0.000 1.235 58 T HN 0.520 nan 8.240 nan 0.000 0.491 59 A N 0.959 123.927 122.820 0.248 0.000 2.507 59 A HA 0.645 4.971 4.320 0.010 0.000 0.235 59 A C 0.923 178.604 177.584 0.161 0.000 1.070 59 A CA 0.264 52.430 52.037 0.214 0.000 0.768 59 A CB -0.458 18.693 19.000 0.252 0.000 1.011 59 A HN 1.236 nan 8.150 nan 0.000 0.502 65 S N 0.385 116.161 115.700 0.126 0.000 2.349 65 S HA 0.035 4.511 4.470 0.010 0.000 0.216 65 S C 1.788 176.399 174.600 0.018 0.000 1.033 65 S CA 1.652 59.889 58.200 0.063 0.000 1.021 65 S CB 0.061 63.289 63.200 0.048 0.000 0.968 65 S HN 0.539 nan 8.310 nan 0.000 0.426 66 A N 1.868 124.687 122.820 -0.002 0.000 3.975 66 A HA 0.430 4.756 4.320 0.010 0.000 0.169 66 A C 1.677 179.189 177.584 -0.119 0.000 1.707 66 A CA 0.907 52.914 52.037 -0.050 0.000 1.474 66 A CB -0.804 18.175 19.000 -0.035 0.000 1.327 66 A HN 0.592 nan 8.150 nan 0.000 0.500 67 M N -0.801 118.712 119.600 -0.146 0.000 1.749 67 M HA -0.428 4.058 4.480 0.010 0.000 0.277 67 M C 1.429 177.244 176.300 -0.809 0.000 0.413 67 M CA 3.151 58.293 55.300 -0.263 0.000 0.751 67 M CB -1.957 30.623 32.600 -0.032 0.000 1.836 67 M HN 0.690 nan 8.290 nan 0.000 0.382 68 R N 1.096 121.136 120.500 -0.766 0.000 2.096 68 R HA -0.099 4.247 4.340 0.010 0.000 0.240 68 R C 0.663 176.503 176.300 -0.766 0.000 1.139 68 R CA 2.202 57.682 56.100 -1.034 0.000 0.952 68 R CB -0.443 29.571 30.300 -0.477 0.000 0.854 68 R HN 0.702 nan 8.270 nan 0.000 0.436 69 D N 0.382 120.535 120.400 -0.412 0.000 2.713 69 D HA -0.018 4.628 4.640 0.010 0.000 0.229 69 D C 0.471 176.617 176.300 -0.256 0.000 1.136 69 D CA 0.214 54.054 54.000 -0.267 0.000 1.010 69 D CB 0.696 41.408 40.800 -0.146 0.000 1.084 69 D HN 0.406 nan 8.370 nan 0.000 0.495 70 Q N 0.849 120.434 119.800 -0.358 0.000 1.683 70 Q HA -0.138 4.208 4.340 0.010 0.000 0.146 70 Q C 0.723 176.639 176.000 -0.141 0.000 0.513 70 Q CA -0.224 55.443 55.803 -0.226 0.000 0.826 70 Q CB -0.254 28.359 28.738 -0.208 0.000 0.916 70 Q HN 0.288 nan 8.270 nan 0.000 0.218 71 Y N 0.724 121.001 120.300 -0.038 0.000 2.616 71 Y HA 0.301 4.857 4.550 0.010 0.000 0.296 71 Y C 1.773 177.704 175.900 0.052 0.000 1.154 71 Y CA 0.655 58.743 58.100 -0.021 0.000 1.325 71 Y CB -0.539 37.882 38.460 -0.065 0.000 1.007 71 Y HN 0.110 nan 8.280 nan 0.000 0.542 72 M N -0.017 119.671 119.600 0.148 0.000 2.447 72 M HA 0.023 4.509 4.480 0.010 0.000 0.264 72 M C 1.412 177.821 176.300 0.182 0.000 1.095 72 M CA 0.618 56.126 55.300 0.346 0.000 1.125 72 M CB 0.037 32.730 32.600 0.156 0.000 1.389 72 M HN 0.051 nan 8.290 nan 0.000 0.459 73 R N -0.228 120.305 120.500 0.055 0.000 2.377 73 R HA -0.027 4.319 4.340 0.010 0.000 0.207 73 R C 1.290 177.633 176.300 0.070 0.000 1.075 73 R CA 0.839 56.948 56.100 0.016 0.000 1.035 73 R CB -1.272 29.023 30.300 -0.009 0.000 0.857 73 R HN 0.184 nan 8.270 nan 0.000 0.475 74 T N -0.468 114.173 114.554 0.146 0.000 3.374 74 T HA 0.397 4.753 4.350 0.010 0.000 0.267 74 T C -0.154 174.671 174.700 0.208 0.000 0.996 74 T CA -0.342 61.840 62.100 0.135 0.000 0.977 74 T CB 0.001 68.925 68.868 0.094 0.000 1.149 74 T HN 0.254 nan 8.240 nan 0.000 0.517 75 G N 0.994 109.983 108.800 0.315 0.000 2.495 75 G HA2 0.579 4.545 3.960 0.010 0.000 0.318 75 G HA3 0.579 4.545 3.960 0.010 0.000 0.318 75 G C -0.313 174.824 174.900 0.395 0.000 1.257 75 G CA -0.923 44.500 45.100 0.537 0.000 0.962 75 G HN 0.505 nan 8.290 nan 0.000 0.483 76 E N 1.167 121.593 120.200 0.377 0.000 3.646 76 E HA 0.494 4.850 4.350 0.010 0.000 0.211 76 E C 0.195 176.972 176.600 0.296 0.000 1.034 76 E CA -0.855 55.752 56.400 0.345 0.000 1.341 76 E CB 0.783 30.705 29.700 0.369 0.000 1.202 76 E HN 0.908 nan 8.360 nan 0.000 0.447 77 G N 1.445 110.474 108.800 0.382 0.000 2.348 77 G HA2 0.204 4.170 3.960 0.010 0.000 0.196 77 G HA3 0.204 4.170 3.960 0.010 0.000 0.196 77 G C -1.391 173.764 174.900 0.425 0.000 2.862 77 G CA -0.887 44.379 45.100 0.277 0.000 0.802 77 G HN 0.098 nan 8.290 nan 0.000 0.500 78 F N 2.516 122.497 119.950 0.052 0.000 2.366 78 F HA 0.436 4.970 4.527 0.011 0.000 0.357 78 F C 0.335 176.193 175.800 0.098 0.000 1.107 78 F CA -1.583 56.460 58.000 0.073 0.000 1.208 78 F CB 1.379 40.422 39.000 0.071 0.000 1.464 78 F HN 0.214 nan 8.300 nan 0.000 0.501 79 L N 1.697 123.065 121.223 0.242 0.000 2.598 79 L HA 0.286 4.632 4.340 0.010 0.000 0.241 79 L C 0.797 177.798 176.870 0.218 0.000 1.244 79 L CA -0.036 54.933 54.840 0.215 0.000 1.198 79 L CB -0.620 41.539 42.059 0.166 0.000 1.448 79 L HN 0.461 nan 8.230 nan 0.000 0.406 80 C N 0.520 119.980 119.300 0.268 0.000 2.939 80 C HA 0.179 4.645 4.460 0.010 0.000 0.377 80 C C 0.934 176.094 174.990 0.284 0.000 1.266 80 C CA 0.185 59.372 59.018 0.281 0.000 1.931 80 C CB 0.498 28.448 27.740 0.351 0.000 2.591 80 C HN 0.573 nan 8.230 nan 0.000 0.733 81 V N 2.210 122.297 119.914 0.289 0.000 3.147 81 V HA 0.898 5.024 4.120 0.010 0.000 0.306 81 V C -1.047 175.256 176.094 0.349 0.000 1.209 81 V CA -0.485 61.964 62.300 0.247 0.000 1.023 81 V CB 2.195 34.078 31.823 0.101 0.000 1.059 81 V HN 0.891 nan 8.190 nan 0.000 0.435 82 F N 2.422 122.460 119.950 0.146 0.000 2.713 82 F HA 0.929 5.462 4.527 0.009 0.000 0.311 82 F C -0.382 175.485 175.800 0.112 0.000 1.141 82 F CA -0.786 57.300 58.000 0.143 0.000 0.939 82 F CB 1.186 40.295 39.000 0.182 0.000 1.325 82 F HN 0.716 nan 8.300 nan 0.000 0.453 83 A N 2.357 125.293 122.820 0.192 0.000 2.396 83 A HA 0.548 4.874 4.320 0.010 0.000 0.279 83 A C -0.137 177.461 177.584 0.024 0.000 1.165 83 A CA -0.539 51.513 52.037 0.025 0.000 0.824 83 A CB -0.848 18.212 19.000 0.100 0.000 1.100 83 A HN 0.808 nan 8.150 nan 0.000 0.516 84 I N 1.744 122.196 120.570 -0.197 0.000 2.472 84 I HA 0.222 4.398 4.170 0.010 0.000 0.305 84 I C 0.417 176.589 176.117 0.092 0.000 1.196 84 I CA 0.518 61.824 61.300 0.009 0.000 1.613 84 I CB -1.469 36.447 38.000 -0.140 0.000 1.501 84 I HN 0.767 nan 8.210 nan 0.000 0.754 85 N N 2.342 121.167 118.700 0.208 0.000 2.482 85 N HA -0.065 4.681 4.740 0.010 0.000 0.323 85 N C 0.111 175.739 175.510 0.197 0.000 0.737 85 N CA -0.573 52.571 53.050 0.157 0.000 0.805 85 N CB -0.383 38.155 38.487 0.085 0.000 2.448 85 N HN 0.452 nan 8.380 nan 0.000 1.180 86 N N -0.062 118.790 118.700 0.254 0.000 2.488 86 N HA 0.246 4.992 4.740 0.010 0.000 0.274 86 N C 0.080 175.710 175.510 0.201 0.000 1.111 86 N CA 0.121 53.292 53.050 0.201 0.000 0.974 86 N CB 1.012 39.613 38.487 0.190 0.000 1.089 86 N HN 0.169 nan 8.380 nan 0.000 0.465 87 T N 2.142 116.767 114.554 0.118 0.000 3.118 87 T HA -0.039 4.318 4.350 0.010 0.000 0.260 87 T C 0.755 175.437 174.700 -0.031 0.000 1.139 87 T CA 0.874 63.017 62.100 0.072 0.000 1.085 87 T CB -0.060 68.839 68.868 0.051 0.000 0.934 87 T HN 0.440 nan 8.240 nan 0.000 0.518 88 K N 1.078 121.457 120.400 -0.035 0.000 3.122 88 K HA 0.393 4.719 4.320 0.010 0.000 0.193 88 K C 0.146 176.684 176.600 -0.103 0.000 1.141 88 K CA -0.155 56.059 56.287 -0.121 0.000 0.975 88 K CB 0.319 32.761 32.500 -0.097 0.000 1.173 88 K HN -0.005 nan 8.250 nan 0.000 0.546 89 S N -0.058 115.579 115.700 -0.105 0.000 3.334 89 S HA 0.028 4.504 4.470 0.010 0.000 0.224 89 S C 1.106 175.453 174.600 -0.421 0.000 0.959 89 S CA -0.196 57.986 58.200 -0.030 0.000 0.815 89 S CB -0.286 63.121 63.200 0.346 0.000 0.861 89 S HN 0.533 nan 8.310 nan 0.000 0.596 90 F N 2.672 121.907 119.950 -1.191 0.000 2.171 90 F HA 0.141 4.674 4.527 0.009 0.000 0.300 90 F C 1.920 177.478 175.800 -0.404 0.000 1.090 90 F CA 1.183 58.577 58.000 -1.010 0.000 1.293 90 F CB -0.869 37.559 39.000 -0.952 0.000 1.013 90 F HN 0.106 nan 8.300 nan 0.000 0.486 91 E N 0.809 120.297 120.200 -1.186 0.000 2.219 91 E HA -0.212 4.144 4.350 0.010 0.000 0.198 91 E C 0.371 176.713 176.600 -0.430 0.000 0.998 91 E CA 1.343 57.224 56.400 -0.865 0.000 0.818 91 E CB -0.446 28.770 29.700 -0.807 0.000 0.741 91 E HN 0.541 nan 8.360 nan 0.000 0.477 92 D N -1.554 118.627 120.400 -0.365 0.000 0.000 92 D HA 0.580 5.226 4.640 0.010 0.000 0.000 92 D C 0.069 176.212 176.300 -0.262 0.000 0.000 92 D CA 0.419 54.203 54.000 -0.359 0.000 0.000 92 D CB 1.255 41.849 40.800 -0.343 0.000 0.000 92 D HN -0.009 nan 8.370 nan 0.000 0.000 93 I N -1.543 nan 120.570 nan 0.000 0.000 93 I HA 0.544 4.720 4.170 0.010 0.000 0.000 93 I C -0.378 nan 176.117 nan 0.000 0.000 93 I CA 0.171 nan 61.300 nan 0.000 0.000 93 I CB 1.306 39.448 38.000 0.237 0.000 0.000 93 I HN 0.887 nan 8.210 nan 0.000 0.000 94 H N -1.724 117.364 119.070 0.029 0.000 0.000 94 H HA -0.016 4.545 4.556 0.008 0.000 0.000 94 H C 1.449 176.810 175.328 0.055 0.000 0.000 94 H CA 1.181 57.279 56.048 0.083 0.000 0.000 94 H CB -0.107 29.659 29.762 0.006 0.000 0.000 94 H HN 0.820 nan 8.280 nan 0.000 0.000 95 Q N -0.188 119.608 119.800 -0.006 0.000 2.297 95 Q HA -0.113 4.234 4.340 0.010 0.000 0.208 95 Q C 0.153 176.122 176.000 -0.052 0.000 0.981 95 Q CA 1.666 57.394 55.803 -0.125 0.000 0.876 95 Q CB 0.086 28.678 28.738 -0.244 0.000 0.921 95 Q HN 0.574 nan 8.270 nan 0.000 0.446 96 Y N -0.979 119.345 120.300 0.040 0.000 2.607 96 Y HA 0.271 4.827 4.550 0.009 0.000 0.266 96 Y C 1.519 177.457 175.900 0.064 0.000 1.178 96 Y CA -0.324 57.820 58.100 0.074 0.000 1.226 96 Y CB 0.356 38.899 38.460 0.139 0.000 1.144 96 Y HN 0.031 nan 8.280 nan 0.000 0.528 97 R N 0.218 120.800 120.500 0.137 0.000 2.087 97 R HA 0.026 4.372 4.340 0.010 0.000 0.213 97 R C 1.611 177.900 176.300 -0.017 0.000 1.137 97 R CA 0.763 56.914 56.100 0.085 0.000 1.022 97 R CB 0.315 30.692 30.300 0.129 0.000 0.920 97 R HN 0.223 nan 8.270 nan 0.000 0.451 98 E N 1.133 121.279 120.200 -0.089 0.000 2.038 98 E HA -0.257 4.099 4.350 0.010 0.000 0.195 98 E C 1.815 178.383 176.600 -0.053 0.000 1.000 98 E CA 1.192 57.538 56.400 -0.090 0.000 0.803 98 E CB -0.287 29.343 29.700 -0.118 0.000 0.750 98 E HN 0.394 nan 8.360 nan 0.000 0.448 99 Q N 0.666 120.455 119.800 -0.019 0.000 2.152 99 Q HA -0.174 4.172 4.340 0.010 0.000 0.206 99 Q C 2.338 178.297 176.000 -0.068 0.000 0.985 99 Q CA 1.649 57.440 55.803 -0.020 0.000 0.863 99 Q CB -0.236 28.520 28.738 0.031 0.000 0.904 99 Q HN 0.409 nan 8.270 nan 0.000 0.422 100 I N -1.157 119.360 120.570 -0.087 0.000 2.394 100 I HA -0.215 3.962 4.170 0.010 0.000 0.251 100 I C 1.781 177.795 176.117 -0.172 0.000 1.136 100 I CA 1.179 62.357 61.300 -0.204 0.000 1.425 100 I CB -0.396 37.441 38.000 -0.272 0.000 1.079 100 I HN 0.005 nan 8.210 nan 0.000 0.425 101 K N 0.802 121.135 120.400 -0.112 0.000 2.296 101 K HA -0.022 4.304 4.320 0.010 0.000 0.200 101 K C 2.293 178.848 176.600 -0.076 0.000 1.048 101 K CA 0.356 56.588 56.287 -0.093 0.000 0.966 101 K CB -0.103 32.346 32.500 -0.084 0.000 0.754 101 K HN 0.283 nan 8.250 nan 0.000 0.466 102 R N 1.724 122.180 120.500 -0.072 0.000 2.093 102 R HA -0.080 4.267 4.340 0.010 0.000 0.224 102 R C 2.164 178.422 176.300 -0.070 0.000 1.101 102 R CA 1.249 57.314 56.100 -0.059 0.000 0.979 102 R CB -0.165 30.106 30.300 -0.047 0.000 0.877 102 R HN 0.117 nan 8.270 nan 0.000 0.441 103 V N -0.140 119.716 119.914 -0.097 0.000 2.229 103 V HA -0.055 4.071 4.120 0.010 0.000 0.243 103 V C 1.589 177.628 176.094 -0.092 0.000 1.042 103 V CA 1.540 63.778 62.300 -0.103 0.000 1.000 103 V CB -0.717 31.020 31.823 -0.143 0.000 0.637 103 V HN 0.090 nan 8.190 nan 0.000 0.446 104 K N 2.255 122.588 120.400 -0.112 0.000 2.758 104 K HA 0.076 4.402 4.320 0.010 0.000 0.250 104 K C -0.003 176.564 176.600 -0.056 0.000 1.268 104 K CA 0.059 56.300 56.287 -0.077 0.000 1.228 104 K CB -0.901 31.547 32.500 -0.086 0.000 1.715 104 K HN 0.745 nan 8.250 nan 0.000 0.334 105 D N 0.973 121.343 120.400 -0.049 0.000 7.045 105 D HA -0.160 4.486 4.640 0.010 0.000 0.217 105 D C -1.059 175.223 176.300 -0.030 0.000 1.284 105 D CA 0.618 54.595 54.000 -0.039 0.000 1.175 105 D CB -0.410 40.373 40.800 -0.029 0.000 1.563 105 D HN -0.001 nan 8.370 nan 0.000 0.880 106 S N 1.117 116.796 115.700 -0.036 0.000 2.779 106 S HA 0.109 4.585 4.470 0.010 0.000 0.293 106 S C -0.037 174.539 174.600 -0.039 0.000 1.150 106 S CA -0.981 57.206 58.200 -0.023 0.000 1.057 106 S CB 2.372 65.573 63.200 0.002 0.000 1.021 106 S HN 0.403 nan 8.310 nan 0.000 0.485 107 D N 2.312 122.691 120.400 -0.035 0.000 0.000 107 D HA 0.391 5.037 4.640 0.010 0.000 0.000 107 D C 0.120 176.377 176.300 -0.072 0.000 0.000 107 D CA 1.155 55.124 54.000 -0.051 0.000 0.000 107 D CB 0.749 41.528 40.800 -0.036 0.000 0.000 107 D HN 0.707 nan 8.370 nan 0.000 0.000 108 D N -2.041 nan 120.400 nan 0.000 0.000 108 D HA 0.481 5.127 4.640 0.010 0.000 0.000 108 D C -0.699 nan 176.300 nan 0.000 0.000 108 D CA 0.033 nan 54.000 nan 0.000 0.000 108 D CB 0.535 41.331 40.800 -0.008 0.000 0.000 108 D HN 0.760 nan 8.370 nan 0.000 0.000 109 V N -4.881 114.989 119.914 -0.073 0.000 0.000 109 V HA 0.687 4.813 4.120 0.010 0.000 0.000 109 V C -3.096 172.908 176.094 -0.149 0.000 0.000 109 V CA -1.556 60.692 62.300 -0.086 0.000 0.000 109 V CB 1.129 32.906 31.823 -0.076 0.000 0.000 109 V HN 0.649 nan 8.190 nan 0.000 0.000 110 P HA 0.479 nan 4.420 nan 0.000 0.237 110 P C -0.742 176.540 177.300 -0.030 0.000 1.788 110 P CA 0.185 63.159 63.100 -0.210 0.000 1.061 110 P CB -0.192 31.383 31.700 -0.209 0.000 1.967 111 M N 0.783 120.383 119.600 0.001 0.000 2.727 111 M HA 0.627 5.113 4.480 0.010 0.000 0.300 111 M C -0.423 175.951 176.300 0.124 0.000 1.246 111 M CA -1.370 53.986 55.300 0.092 0.000 0.835 111 M CB 1.721 34.383 32.600 0.103 0.000 1.755 111 M HN -0.227 nan 8.290 nan 0.000 0.473 112 V N 1.106 121.132 119.914 0.187 0.000 3.147 112 V HA 0.357 4.484 4.120 0.010 0.000 0.299 112 V C -1.511 174.747 176.094 0.274 0.000 1.302 112 V CA -0.888 61.538 62.300 0.211 0.000 1.015 112 V CB 3.093 35.010 31.823 0.156 0.000 1.086 112 V HN 0.756 nan 8.190 nan 0.000 0.437 113 L N 4.846 126.259 121.223 0.317 0.000 2.375 113 L HA 0.480 4.826 4.340 0.010 0.000 0.276 113 L C -0.395 176.707 176.870 0.385 0.000 1.162 113 L CA 0.475 55.562 54.840 0.412 0.000 0.991 113 L CB 0.526 42.835 42.059 0.417 0.000 1.315 113 L HN 0.434 nan 8.230 nan 0.000 0.431 114 V N 4.178 124.240 119.914 0.247 0.000 2.432 114 V HA 0.546 4.672 4.120 0.010 0.000 0.271 114 V C 0.982 176.909 176.094 -0.278 0.000 1.046 114 V CA -0.220 62.092 62.300 0.019 0.000 0.945 114 V CB 0.946 32.787 31.823 0.030 0.000 0.992 114 V HN 0.801 nan 8.190 nan 0.000 0.471 115 G N 3.765 112.209 108.800 -0.593 0.000 2.335 115 G HA2 0.449 4.416 3.960 0.010 0.000 0.314 115 G HA3 0.449 4.416 3.960 0.010 0.000 0.314 115 G C -0.357 174.166 174.900 -0.629 0.000 1.129 115 G CA -0.604 43.823 45.100 -1.121 0.000 0.912 115 G HN 0.746 nan 8.290 nan 0.000 0.443 116 N N 0.904 119.315 118.700 -0.483 0.000 2.408 116 N HA 0.401 5.147 4.740 0.010 0.000 0.260 116 N C -0.503 174.896 175.510 -0.185 0.000 1.242 116 N CA -0.385 52.523 53.050 -0.237 0.000 0.959 116 N CB 0.531 38.948 38.487 -0.118 0.000 1.201 116 N HN 0.519 nan 8.380 nan 0.000 0.511 117 K N -0.281 120.043 120.400 -0.128 0.000 6.228 117 K HA -0.147 4.179 4.320 0.010 0.000 0.581 117 K C -1.095 175.451 176.600 -0.089 0.000 1.437 117 K CA 0.132 56.365 56.287 -0.091 0.000 1.549 117 K CB -1.691 30.781 32.500 -0.048 0.000 1.807 117 K HN 0.795 nan 8.250 nan 0.000 0.358 118 C N 0.612 119.854 119.300 -0.096 0.000 3.114 118 C HA 0.309 4.775 4.460 0.010 0.000 0.215 118 C C 1.047 175.996 174.990 -0.069 0.000 1.759 118 C CA -0.195 58.778 59.018 -0.076 0.000 1.455 118 C CB -0.368 27.321 27.740 -0.086 0.000 2.528 118 C HN 0.806 nan 8.230 nan 0.000 0.511 119 D N 0.794 121.153 120.400 -0.068 0.000 3.105 119 D HA 0.036 4.682 4.640 0.010 0.000 0.291 119 D C 0.839 177.112 176.300 -0.045 0.000 1.218 119 D CA -0.146 53.815 54.000 -0.064 0.000 1.029 119 D CB -0.613 40.133 40.800 -0.089 0.000 1.207 119 D HN 0.521 nan 8.370 nan 0.000 0.437 120 L N 1.600 122.800 121.223 -0.039 0.000 2.615 120 L HA 0.167 4.513 4.340 0.010 0.000 0.271 120 L C 1.489 178.351 176.870 -0.014 0.000 1.183 120 L CA 0.060 54.888 54.840 -0.020 0.000 0.933 120 L CB 0.596 42.649 42.059 -0.010 0.000 1.199 120 L HN 0.218 nan 8.230 nan 0.000 0.487 121 A N 5.380 128.194 122.820 -0.010 0.000 1.891 121 A HA -0.265 4.061 4.320 0.010 0.000 0.221 121 A C 1.270 178.855 177.584 0.002 0.000 1.394 121 A CA 1.731 53.765 52.037 -0.006 0.000 0.730 121 A CB -1.039 17.960 19.000 -0.001 0.000 0.845 121 A HN 1.004 nan 8.150 nan 0.000 0.471 122 A N 0.006 122.832 122.820 0.011 0.000 2.537 122 A HA 0.410 4.736 4.320 0.010 0.000 0.260 122 A C 0.407 178.009 177.584 0.030 0.000 1.082 122 A CA 0.026 52.075 52.037 0.020 0.000 0.765 122 A CB -0.298 18.716 19.000 0.025 0.000 1.019 122 A HN 0.478 nan 8.150 nan 0.000 0.507 123 R N 2.847 123.366 120.500 0.032 0.000 2.312 123 R HA 0.234 4.580 4.340 0.010 0.000 0.310 123 R C 1.082 177.418 176.300 0.059 0.000 1.064 123 R CA 0.312 56.442 56.100 0.049 0.000 0.983 123 R CB 0.927 31.248 30.300 0.036 0.000 1.139 123 R HN 0.905 nan 8.270 nan 0.000 0.536 124 T N -2.061 112.542 114.554 0.082 0.000 2.857 124 T HA -0.032 4.324 4.350 0.010 0.000 0.266 124 T C 1.173 175.923 174.700 0.084 0.000 1.048 124 T CA 0.417 62.566 62.100 0.081 0.000 1.139 124 T CB 0.126 69.052 68.868 0.096 0.000 0.874 124 T HN 0.156 nan 8.240 nan 0.000 0.455 125 V N 3.147 123.134 119.914 0.121 0.000 2.324 125 V HA 0.191 4.317 4.120 0.010 0.000 0.244 125 V C 0.443 176.565 176.094 0.045 0.000 1.144 125 V CA -0.388 61.954 62.300 0.070 0.000 1.158 125 V CB -0.885 31.067 31.823 0.216 0.000 1.254 125 V HN 0.459 nan 8.190 nan 0.000 0.492 126 E N 3.654 123.852 120.200 -0.002 0.000 2.417 126 E HA 0.018 4.374 4.350 0.010 0.000 0.261 126 E C 1.541 178.159 176.600 0.030 0.000 1.000 126 E CA 0.784 57.188 56.400 0.008 0.000 0.919 126 E CB 0.887 30.578 29.700 -0.015 0.000 0.955 126 E HN 0.755 nan 8.360 nan 0.000 0.455 127 S N 5.787 121.551 115.700 0.107 0.000 2.393 127 S HA -0.402 4.074 4.470 0.010 0.000 0.235 127 S C 1.684 176.384 174.600 0.167 0.000 1.061 127 S CA 1.866 60.233 58.200 0.278 0.000 1.129 127 S CB -0.604 62.715 63.200 0.199 0.000 1.011 127 S HN 0.761 nan 8.310 nan 0.000 0.436 128 R N 1.578 122.103 120.500 0.043 0.000 2.285 128 R HA 0.014 4.360 4.340 0.010 0.000 0.213 128 R C 2.443 178.660 176.300 -0.140 0.000 1.068 128 R CA 1.154 57.227 56.100 -0.045 0.000 1.004 128 R CB -0.569 29.721 30.300 -0.018 0.000 0.873 128 R HN 0.744 nan 8.270 nan 0.000 0.467 129 Q N 1.777 121.478 119.800 -0.165 0.000 1.994 129 Q HA -0.076 4.270 4.340 0.010 0.000 0.198 129 Q C 1.835 177.591 176.000 -0.406 0.000 0.976 129 Q CA 1.746 57.403 55.803 -0.244 0.000 0.828 129 Q CB -0.195 28.401 28.738 -0.237 0.000 0.894 129 Q HN 0.417 nan 8.270 nan 0.000 0.432 130 A N 0.448 122.922 122.820 -0.577 0.000 2.216 130 A HA -0.144 4.183 4.320 0.010 0.000 0.214 130 A C 1.830 178.960 177.584 -0.756 0.000 1.160 130 A CA 1.219 52.826 52.037 -0.717 0.000 0.725 130 A CB -0.336 18.290 19.000 -0.623 0.000 0.784 130 A HN 0.490 nan 8.150 nan 0.000 0.472 131 Q N 0.082 119.459 119.800 -0.704 0.000 2.123 131 Q HA -0.133 4.214 4.340 0.010 0.000 0.199 131 Q C 1.430 177.256 176.000 -0.290 0.000 0.966 131 Q CA 1.652 57.145 55.803 -0.517 0.000 0.845 131 Q CB -0.168 28.392 28.738 -0.297 0.000 0.907 131 Q HN 0.549 nan 8.270 nan 0.000 0.439 132 D N -0.750 119.508 120.400 -0.236 0.000 2.178 132 D HA -0.125 4.521 4.640 0.010 0.000 0.202 132 D C 1.651 177.848 176.300 -0.171 0.000 0.974 132 D CA 0.388 54.294 54.000 -0.156 0.000 0.841 132 D CB 0.010 40.739 40.800 -0.119 0.000 0.953 132 D HN 0.257 nan 8.370 nan 0.000 0.478 133 L N 0.755 121.826 121.223 -0.253 0.000 2.042 133 L HA -0.135 4.211 4.340 0.010 0.000 0.210 133 L C 2.109 178.755 176.870 -0.373 0.000 1.076 133 L CA 2.053 56.694 54.840 -0.333 0.000 0.749 133 L CB -0.717 41.128 42.059 -0.356 0.000 0.893 133 L HN -0.020 nan 8.230 nan 0.000 0.432 134 A N -0.673 121.982 122.820 -0.274 0.000 1.933 134 A HA -0.224 4.102 4.320 0.010 0.000 0.218 134 A C 2.411 179.996 177.584 0.002 0.000 1.175 134 A CA 1.656 53.632 52.037 -0.102 0.000 0.628 134 A CB -0.574 18.370 19.000 -0.093 0.000 0.814 134 A HN 0.434 nan 8.150 nan 0.000 0.444 135 R N 0.340 120.818 120.500 -0.037 0.000 2.189 135 R HA 0.033 4.379 4.340 0.010 0.000 0.218 135 R C 2.111 178.440 176.300 0.047 0.000 1.074 135 R CA 1.597 57.702 56.100 0.008 0.000 0.991 135 R CB -0.623 29.666 30.300 -0.018 0.000 0.883 135 R HN 0.489 nan 8.270 nan 0.000 0.457 136 S N -0.576 115.162 115.700 0.063 0.000 2.357 136 S HA -0.072 4.404 4.470 0.010 0.000 0.221 136 S C 1.343 176.090 174.600 0.244 0.000 1.031 136 S CA 0.892 59.173 58.200 0.135 0.000 0.982 136 S CB -0.419 62.870 63.200 0.149 0.000 0.853 136 S HN 0.264 nan 8.310 nan 0.000 0.458 137 Y N 1.576 121.892 120.300 0.027 0.000 2.207 137 Y HA -0.029 4.528 4.550 0.012 0.000 0.287 137 Y C 2.461 178.382 175.900 0.033 0.000 1.156 137 Y CA 0.524 58.648 58.100 0.040 0.000 1.182 137 Y CB -1.011 37.482 38.460 0.055 0.000 0.979 137 Y HN 0.440 nan 8.280 nan 0.000 0.521 138 G N -0.458 108.458 108.800 0.194 0.000 2.336 138 G HA2 -0.312 3.654 3.960 0.010 0.000 0.233 138 G HA3 -0.312 3.654 3.960 0.010 0.000 0.233 138 G C 0.420 175.385 174.900 0.109 0.000 1.053 138 G CA 0.239 45.405 45.100 0.110 0.000 0.625 138 G HN 0.398 nan 8.290 nan 0.000 0.511 142 I N 1.478 121.915 120.570 -0.220 0.000 2.897 142 I HA 0.340 4.516 4.170 0.010 0.000 0.299 142 I C -1.715 174.057 176.117 -0.575 0.000 1.527 142 I CA -0.586 60.524 61.300 -0.317 0.000 0.979 142 I CB 2.547 40.479 38.000 -0.113 0.000 1.360 142 I HN 0.529 nan 8.210 nan 0.000 0.495 143 E N 2.667 122.627 120.200 -0.400 0.000 2.218 143 E HA 0.695 5.051 4.350 0.010 0.000 0.263 143 E C -1.500 174.964 176.600 -0.227 0.000 0.879 143 E CA -0.595 55.586 56.400 -0.364 0.000 0.762 143 E CB 2.419 31.928 29.700 -0.318 0.000 1.166 143 E HN 0.656 nan 8.360 nan 0.000 0.415 144 T N -0.996 113.443 114.554 -0.190 0.000 2.769 144 T HA 0.572 4.928 4.350 0.010 0.000 0.306 144 T C -0.733 173.898 174.700 -0.115 0.000 1.400 144 T CA -0.938 61.084 62.100 -0.131 0.000 1.007 144 T CB 1.857 70.669 68.868 -0.094 0.000 1.392 144 T HN 0.219 nan 8.240 nan 0.000 0.500 145 S N -1.107 114.529 115.700 -0.106 0.000 2.626 145 S HA 0.616 5.092 4.470 0.010 0.000 0.275 145 S C 0.868 175.377 174.600 -0.152 0.000 1.175 145 S CA -0.022 58.098 58.200 -0.134 0.000 0.982 145 S CB 1.052 64.152 63.200 -0.168 0.000 1.093 145 S HN 1.229 nan 8.310 nan 0.000 0.472 146 A N 4.594 127.323 122.820 -0.150 0.000 1.898 146 A HA 0.113 4.439 4.320 0.010 0.000 0.216 146 A C 1.336 178.753 177.584 -0.278 0.000 1.181 146 A CA 1.031 53.006 52.037 -0.103 0.000 0.620 146 A CB -0.432 18.648 19.000 0.134 0.000 0.819 146 A HN 0.754 nan 8.150 nan 0.000 0.442 147 K N -0.822 119.118 120.400 -0.768 0.000 0.000 147 K HA 0.391 4.718 4.320 0.010 0.000 0.000 147 K C 0.212 176.603 176.600 -0.348 0.000 0.000 147 K CA 0.969 56.768 56.287 -0.813 0.000 0.000 147 K CB -0.045 31.678 32.500 -1.295 0.000 0.000 147 K HN 0.553 nan 8.250 nan 0.000 0.000 148 T N -0.770 nan 114.554 nan 0.000 0.000 148 T HA 0.339 4.696 4.350 0.010 0.000 0.000 148 T C 0.011 nan 174.700 nan 0.000 0.000 148 T CA -0.656 nan 62.100 nan 0.000 0.000 148 T CB 0.881 69.658 68.868 -0.153 0.000 0.000 148 T HN 0.455 nan 8.240 nan 0.000 0.000 149 R N -0.980 119.455 120.500 -0.108 0.000 0.000 149 R HA 0.043 4.390 4.340 0.010 0.000 0.000 149 R C -0.429 175.830 176.300 -0.068 0.000 0.000 149 R CA 0.506 56.567 56.100 -0.065 0.000 0.000 149 R CB -0.453 29.818 30.300 -0.049 0.000 0.000 149 R HN 0.800 nan 8.270 nan 0.000 0.000 150 Q N -0.243 119.508 119.800 -0.081 0.000 2.432 150 Q HA 0.383 4.729 4.340 0.010 0.000 0.264 150 Q C 1.089 177.034 176.000 -0.091 0.000 1.035 150 Q CA 1.895 57.646 55.803 -0.088 0.000 0.908 150 Q CB 0.301 28.988 28.738 -0.085 0.000 1.280 150 Q HN 0.496 nan 8.270 nan 0.000 0.455 151 G N 0.207 108.943 108.800 -0.106 0.000 2.377 151 G HA2 -0.357 3.609 3.960 0.010 0.000 0.250 151 G HA3 -0.357 3.609 3.960 0.010 0.000 0.250 151 G C 0.853 175.704 174.900 -0.081 0.000 1.039 151 G CA 0.474 45.513 45.100 -0.102 0.000 0.625 151 G HN 0.552 nan 8.290 nan 0.000 0.526 152 V N 1.034 120.919 119.914 -0.050 0.000 2.358 152 V HA -0.054 4.072 4.120 0.010 0.000 0.246 152 V C 2.592 178.733 176.094 0.079 0.000 1.047 152 V CA 3.117 65.438 62.300 0.035 0.000 1.035 152 V CB -0.290 31.569 31.823 0.061 0.000 0.658 152 V HN 0.670 nan 8.190 nan 0.000 0.452 153 E N -0.317 119.827 120.200 -0.094 0.000 2.017 153 E HA -0.272 4.085 4.350 0.010 0.000 0.193 153 E C 1.996 178.230 176.600 -0.610 0.000 0.997 153 E CA 1.408 57.514 56.400 -0.489 0.000 0.804 153 E CB -0.470 28.772 29.700 -0.763 0.000 0.757 153 E HN 0.706 nan 8.360 nan 0.000 0.448 154 D N 1.100 121.240 120.400 -0.434 0.000 2.653 154 D HA -0.326 4.321 4.640 0.010 0.000 0.199 154 D C 1.892 178.124 176.300 -0.113 0.000 1.042 154 D CA 2.610 56.460 54.000 -0.250 0.000 0.876 154 D CB -0.370 40.331 40.800 -0.164 0.000 1.010 154 D HN 0.157 nan 8.370 nan 0.000 0.473 155 A N -0.396 122.401 122.820 -0.039 0.000 1.877 155 A HA -0.108 4.218 4.320 0.010 0.000 0.216 155 A C 2.364 180.032 177.584 0.140 0.000 1.186 155 A CA 2.359 54.425 52.037 0.048 0.000 0.620 155 A CB -1.211 17.829 19.000 0.066 0.000 0.822 155 A HN 0.560 nan 8.150 nan 0.000 0.443 156 F N -1.602 118.420 119.950 0.121 0.000 2.367 156 F HA 0.035 4.567 4.527 0.009 0.000 0.298 156 F C 1.792 177.714 175.800 0.204 0.000 1.094 156 F CA 0.399 58.485 58.000 0.143 0.000 1.409 156 F CB -0.724 38.359 39.000 0.139 0.000 1.064 156 F HN 0.171 nan 8.300 nan 0.000 0.528 157 Y N 1.413 121.405 120.300 -0.513 0.000 2.181 157 Y HA -0.153 4.402 4.550 0.010 0.000 0.288 157 Y C 2.886 178.710 175.900 -0.128 0.000 1.146 157 Y CA 1.565 59.465 58.100 -0.333 0.000 1.164 157 Y CB -1.530 36.705 38.460 -0.376 0.000 0.982 157 Y HN 0.136 nan 8.280 nan 0.000 0.515 158 T N 0.803 115.401 114.554 0.073 0.000 2.699 158 T HA -0.218 4.138 4.350 0.010 0.000 0.268 158 T C 2.033 176.757 174.700 0.040 0.000 1.036 158 T CA 1.505 63.633 62.100 0.047 0.000 1.147 158 T CB -0.709 68.185 68.868 0.043 0.000 0.862 158 T HN 0.252 nan 8.240 nan 0.000 0.446 159 L N 1.524 122.793 121.223 0.076 0.000 1.997 159 L HA -0.112 4.234 4.340 0.010 0.000 0.216 159 L C 2.414 179.246 176.870 -0.064 0.000 1.074 159 L CA 1.797 56.664 54.840 0.045 0.000 0.763 159 L CB -1.217 40.919 42.059 0.129 0.000 0.890 159 L HN 0.141 nan 8.230 nan 0.000 0.434 160 V N 0.287 120.161 119.914 -0.067 0.000 2.546 160 V HA -0.328 3.798 4.120 0.010 0.000 0.254 160 V C 2.762 178.753 176.094 -0.171 0.000 1.076 160 V CA 2.209 64.392 62.300 -0.195 0.000 1.087 160 V CB -0.871 30.863 31.823 -0.148 0.000 0.674 160 V HN 0.517 nan 8.190 nan 0.000 0.470 161 R N -0.152 120.302 120.500 -0.077 0.000 2.056 161 R HA -0.091 4.255 4.340 0.010 0.000 0.227 161 R C 2.302 178.575 176.300 -0.044 0.000 1.149 161 R CA 1.504 57.580 56.100 -0.040 0.000 0.937 161 R CB -0.372 29.925 30.300 -0.004 0.000 0.835 161 R HN 0.531 nan 8.270 nan 0.000 0.430 162 E N 0.956 121.131 120.200 -0.042 0.000 2.204 162 E HA -0.130 4.226 4.350 0.010 0.000 0.194 162 E C 2.074 178.648 176.600 -0.044 0.000 0.989 162 E CA 1.055 57.436 56.400 -0.032 0.000 0.824 162 E CB -0.022 29.659 29.700 -0.031 0.000 0.756 162 E HN 0.485 nan 8.360 nan 0.000 0.477 163 I N -0.144 120.359 120.570 -0.112 0.000 2.617 163 I HA -0.144 4.032 4.170 0.010 0.000 0.256 163 I C 2.457 178.631 176.117 0.095 0.000 1.167 163 I CA 0.719 61.990 61.300 -0.049 0.000 1.469 163 I CB -0.568 37.292 38.000 -0.234 0.000 1.098 163 I HN -0.045 nan 8.210 nan 0.000 0.436 164 R N 2.214 122.736 120.500 0.037 0.000 2.127 164 R HA -0.155 4.191 4.340 0.010 0.000 0.238 164 R C 0.980 177.361 176.300 0.135 0.000 1.134 164 R CA 1.216 57.414 56.100 0.163 0.000 0.975 164 R CB -0.972 29.399 30.300 0.120 0.000 0.865 164 R HN 0.544 nan 8.270 nan 0.000 0.447 165 Q N 1.101 120.960 119.800 0.098 0.000 2.404 165 Q HA 0.113 4.459 4.340 0.010 0.000 0.272 165 Q C -0.407 175.689 176.000 0.161 0.000 0.939 165 Q CA 0.070 55.931 55.803 0.096 0.000 0.945 165 Q CB -0.156 28.616 28.738 0.057 0.000 1.195 165 Q HN 0.469 nan 8.270 nan 0.000 0.415 166 H N 0.000 119.104 119.070 0.057 0.000 2.539 166 H HA 0.000 4.560 4.556 0.006 0.000 0.296 166 H CA 0.000 56.082 56.048 0.056 0.000 1.023 166 H CB 0.000 29.805 29.762 0.071 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496