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 1l0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNEMHLQFS ARSENESFAR VTVAAFVAQL DPTMDELTEI KTVVSEAVTN DATA SEQUENCE AIIHGYNNDP NGIVSISVII EDGVVHLTVR DEGVGIPDIE EARQPLFTTK DATA SEQUENCE PELERSGMGF TIMENFMDEV IVESEVNKGT TVYLKKHIVK S 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 2.231 122.756 120.500 0.041 0.000 2.629 2 R HA 0.520 4.860 4.340 -0.001 0.000 0.275 2 R C -2.138 174.208 176.300 0.078 0.000 1.719 2 R CA -0.152 55.986 56.100 0.064 0.000 1.472 2 R CB 0.527 30.863 30.300 0.060 0.000 1.237 2 R HN 0.803 nan 8.270 nan 0.000 0.589 3 N N 1.310 120.064 118.700 0.090 0.000 2.399 3 N HA 0.298 5.038 4.740 -0.001 0.000 0.295 3 N C -1.444 174.239 175.510 0.287 0.000 1.048 3 N CA -0.416 52.725 53.050 0.152 0.000 0.886 3 N CB 1.532 40.042 38.487 0.038 0.000 1.185 3 N HN 0.662 nan 8.380 nan 0.000 0.487 4 E N 2.902 123.276 120.200 0.291 0.000 2.340 4 E HA 0.424 4.773 4.350 -0.001 0.000 0.273 4 E C -1.470 175.050 176.600 -0.133 0.000 0.891 4 E CA -0.680 55.788 56.400 0.113 0.000 0.757 4 E CB 1.548 31.266 29.700 0.031 0.000 1.231 4 E HN 0.498 nan 8.360 nan 0.000 0.439 5 M N 3.362 122.631 119.600 -0.551 0.000 2.550 5 M HA 0.385 4.865 4.480 -0.001 0.000 0.292 5 M C -2.176 173.690 176.300 -0.723 0.000 1.221 5 M CA -0.510 54.361 55.300 -0.715 0.000 0.873 5 M CB 2.166 33.952 32.600 -1.356 0.000 1.727 5 M HN 0.713 nan 8.290 nan 0.000 0.459 6 H N 3.991 122.970 119.070 -0.151 0.000 2.924 6 H HA 0.564 5.120 4.556 -0.000 0.000 0.333 6 H C -1.657 173.655 175.328 -0.026 0.000 0.979 6 H CA -0.518 55.492 56.048 -0.065 0.000 1.326 6 H CB 2.058 31.804 29.762 -0.027 0.000 1.600 6 H HN 0.672 nan 8.280 nan 0.000 0.520 7 L N 2.988 124.280 121.223 0.114 0.000 2.362 7 L HA 0.476 4.815 4.340 -0.001 0.000 0.271 7 L C -1.095 175.887 176.870 0.186 0.000 1.002 7 L CA -0.436 54.502 54.840 0.164 0.000 0.818 7 L CB 2.075 44.227 42.059 0.156 0.000 1.298 7 L HN 0.535 nan 8.230 nan 0.000 0.420 8 Q N 4.202 124.128 119.800 0.209 0.000 2.389 8 Q HA 0.816 5.156 4.340 -0.001 0.000 0.277 8 Q C -1.655 174.460 176.000 0.191 0.000 1.082 8 Q CA -0.260 55.564 55.803 0.035 0.000 0.810 8 Q CB 2.527 31.259 28.738 -0.010 0.000 1.374 8 Q HN 0.524 nan 8.270 nan 0.000 0.422 9 F N -2.878 117.118 119.950 0.077 0.000 2.744 9 F HA 0.646 5.173 4.527 -0.000 0.000 0.311 9 F C -0.756 175.049 175.800 0.009 0.000 1.144 9 F CA -1.308 56.733 58.000 0.068 0.000 0.938 9 F CB 0.680 39.786 39.000 0.177 0.000 1.292 9 F HN 0.328 nan 8.300 nan 0.000 0.444 10 S N 0.764 116.562 115.700 0.164 0.000 2.558 10 S HA 0.377 4.846 4.470 -0.001 0.000 0.291 10 S C 0.414 175.072 174.600 0.096 0.000 1.306 10 S CA 0.071 58.293 58.200 0.038 0.000 1.056 10 S CB 0.691 63.917 63.200 0.044 0.000 0.836 10 S HN 1.051 nan 8.310 nan 0.000 0.504 11 A N 4.581 127.351 122.820 -0.083 0.000 2.990 11 A HA 0.275 4.594 4.320 -0.001 0.000 0.282 11 A C 0.469 178.093 177.584 0.067 0.000 1.688 11 A CA -0.295 51.737 52.037 -0.009 0.000 1.391 11 A CB -0.335 18.564 19.000 -0.168 0.000 1.112 11 A HN 0.688 nan 8.150 nan 0.000 0.588 12 R N 0.797 121.380 120.500 0.138 0.000 2.562 12 R HA 0.317 4.657 4.340 -0.001 0.000 0.298 12 R C 1.177 177.536 176.300 0.098 0.000 0.961 12 R CA -0.184 55.970 56.100 0.091 0.000 0.881 12 R CB 1.644 31.984 30.300 0.067 0.000 1.159 12 R HN 0.578 nan 8.270 nan 0.000 0.450 13 S N 2.018 117.754 115.700 0.060 0.000 2.389 13 S HA -0.239 4.230 4.470 -0.001 0.000 0.231 13 S C 1.092 175.716 174.600 0.040 0.000 1.052 13 S CA 2.076 60.302 58.200 0.044 0.000 1.053 13 S CB 0.074 63.287 63.200 0.021 0.000 0.886 13 S HN 0.638 nan 8.310 nan 0.000 0.456 14 E N 1.463 121.682 120.200 0.031 0.000 2.267 14 E HA -0.041 4.308 4.350 -0.001 0.000 0.197 14 E C 1.384 177.994 176.600 0.018 0.000 0.998 14 E CA 1.061 57.471 56.400 0.017 0.000 0.830 14 E CB -0.232 29.469 29.700 0.002 0.000 0.751 14 E HN 0.541 nan 8.360 nan 0.000 0.491 15 N N 0.806 119.525 118.700 0.032 0.000 2.434 15 N HA -0.026 4.714 4.740 -0.001 0.000 0.196 15 N C 0.644 176.097 175.510 -0.094 0.000 1.183 15 N CA 0.283 53.318 53.050 -0.025 0.000 0.849 15 N CB 0.285 38.723 38.487 -0.082 0.000 0.992 15 N HN 0.388 nan 8.380 nan 0.000 0.460 16 E N 0.427 120.618 120.200 -0.014 0.000 2.046 16 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 16 E C 1.933 178.501 176.600 -0.054 0.000 0.982 16 E CA 1.274 57.661 56.400 -0.022 0.000 0.800 16 E CB 0.091 29.797 29.700 0.010 0.000 0.756 16 E HN 0.347 nan 8.360 nan 0.000 0.449 17 S N 1.306 116.993 115.700 -0.021 0.000 2.355 17 S HA -0.207 4.263 4.470 -0.001 0.000 0.222 17 S C 1.993 176.575 174.600 -0.031 0.000 1.031 17 S CA 0.848 59.038 58.200 -0.016 0.000 0.993 17 S CB -0.707 62.499 63.200 0.010 0.000 0.859 17 S HN 0.320 nan 8.310 nan 0.000 0.453 18 F N 3.793 123.651 119.950 -0.153 0.000 2.063 18 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 18 F C 2.511 178.182 175.800 -0.215 0.000 1.109 18 F CA 1.073 58.960 58.000 -0.188 0.000 1.212 18 F CB -1.253 37.591 39.000 -0.260 0.000 0.973 18 F HN 0.285 nan 8.300 nan 0.000 0.480 19 A N 1.572 123.967 122.820 -0.709 0.000 1.865 19 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 19 A C 2.363 179.715 177.584 -0.387 0.000 1.191 19 A CA 2.452 54.067 52.037 -0.705 0.000 0.623 19 A CB -0.958 17.789 19.000 -0.423 0.000 0.826 19 A HN 0.639 nan 8.150 nan 0.000 0.444 20 R N -0.858 119.510 120.500 -0.220 0.000 2.092 20 R HA -0.019 4.321 4.340 -0.001 0.000 0.231 20 R C 1.788 178.013 176.300 -0.124 0.000 1.119 20 R CA 1.439 57.463 56.100 -0.127 0.000 0.970 20 R CB -1.058 29.203 30.300 -0.067 0.000 0.864 20 R HN 0.230 nan 8.270 nan 0.000 0.440 21 V N 1.892 121.723 119.914 -0.138 0.000 2.295 21 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 21 V C 2.226 178.254 176.094 -0.111 0.000 1.049 21 V CA 2.463 64.708 62.300 -0.091 0.000 1.024 21 V CB -0.558 31.237 31.823 -0.046 0.000 0.648 21 V HN 0.499 nan 8.190 nan 0.000 0.447 22 T N -0.019 114.391 114.554 -0.239 0.000 2.652 22 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 22 T C 1.931 176.570 174.700 -0.103 0.000 1.039 22 T CA 1.817 63.785 62.100 -0.220 0.000 1.153 22 T CB -0.386 68.190 68.868 -0.487 0.000 0.863 22 T HN 0.284 nan 8.240 nan 0.000 0.428 23 V N 1.945 121.782 119.914 -0.128 0.000 2.287 23 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 23 V C 2.935 179.049 176.094 0.034 0.000 1.053 23 V CA 1.784 64.066 62.300 -0.030 0.000 1.027 23 V CB -1.397 30.400 31.823 -0.043 0.000 0.646 23 V HN 0.564 nan 8.190 nan 0.000 0.447 24 A N 0.194 123.007 122.820 -0.012 0.000 1.865 24 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 24 A C 2.487 180.079 177.584 0.014 0.000 1.191 24 A CA 2.577 54.610 52.037 -0.007 0.000 0.623 24 A CB -1.089 17.895 19.000 -0.027 0.000 0.826 24 A HN 0.630 nan 8.150 nan 0.000 0.444 25 A N -1.483 121.351 122.820 0.023 0.000 1.927 25 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 25 A C 2.096 179.727 177.584 0.078 0.000 1.185 25 A CA 1.970 54.032 52.037 0.041 0.000 0.639 25 A CB -0.752 18.278 19.000 0.051 0.000 0.820 25 A HN 0.675 nan 8.150 nan 0.000 0.451 26 F N -0.323 119.600 119.950 -0.046 0.000 2.128 26 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 26 F C 2.264 178.040 175.800 -0.040 0.000 1.100 26 F CA 1.729 59.705 58.000 -0.039 0.000 1.260 26 F CB -0.288 38.685 39.000 -0.045 0.000 1.009 26 F HN 0.057 nan 8.300 nan 0.000 0.476 27 V N 0.552 120.500 119.914 0.057 0.000 3.241 27 V HA -0.064 4.056 4.120 -0.001 0.000 0.269 27 V C 2.092 178.127 176.094 -0.098 0.000 1.151 27 V CA 1.290 63.562 62.300 -0.045 0.000 1.158 27 V CB -1.018 30.810 31.823 0.007 0.000 0.764 27 V HN 0.413 nan 8.190 nan 0.000 0.508 28 A N -0.720 122.047 122.820 -0.088 0.000 1.969 28 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 28 A C 1.989 179.504 177.584 -0.116 0.000 1.169 28 A CA 1.669 53.655 52.037 -0.084 0.000 0.635 28 A CB -0.448 18.519 19.000 -0.056 0.000 0.810 28 A HN 0.653 nan 8.150 nan 0.000 0.445 29 Q N -0.495 119.198 119.800 -0.178 0.000 2.325 29 Q HA -0.137 4.202 4.340 -0.001 0.000 0.211 29 Q C 1.490 177.402 176.000 -0.147 0.000 0.988 29 Q CA 1.142 56.833 55.803 -0.187 0.000 0.887 29 Q CB -0.393 28.164 28.738 -0.302 0.000 0.915 29 Q HN 0.677 nan 8.270 nan 0.000 0.440 30 L N 0.093 121.232 121.223 -0.140 0.000 2.599 30 L HA -0.000 4.339 4.340 -0.001 0.000 0.230 30 L C 0.025 176.840 176.870 -0.092 0.000 1.141 30 L CA -0.068 54.706 54.840 -0.110 0.000 0.877 30 L CB -0.113 41.880 42.059 -0.109 0.000 1.009 30 L HN 0.231 nan 8.230 nan 0.000 0.447 31 D N 0.378 120.726 120.400 -0.086 0.000 2.812 31 D HA -0.128 4.512 4.640 -0.001 0.000 0.237 31 D C -1.958 174.297 176.300 -0.074 0.000 1.162 31 D CA -0.051 53.906 54.000 -0.072 0.000 0.740 31 D CB 0.090 40.853 40.800 -0.063 0.000 1.000 31 D HN 0.207 nan 8.370 nan 0.000 0.416 32 P HA 0.259 nan 4.420 nan 0.000 0.281 32 P C -0.091 177.164 177.300 -0.075 0.000 1.281 32 P CA -0.577 62.472 63.100 -0.084 0.000 0.811 32 P CB 0.685 32.332 31.700 -0.089 0.000 1.154 33 T N -2.450 112.056 114.554 -0.080 0.000 2.899 33 T HA 0.147 4.496 4.350 -0.001 0.000 0.295 33 T C 1.280 175.934 174.700 -0.075 0.000 1.033 33 T CA -0.523 61.534 62.100 -0.072 0.000 1.084 33 T CB 0.233 69.057 68.868 -0.074 0.000 0.979 33 T HN 0.253 nan 8.240 nan 0.000 0.532 34 M N 0.833 120.393 119.600 -0.066 0.000 2.267 34 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 34 M C 1.533 177.783 176.300 -0.084 0.000 1.063 34 M CA 1.448 56.709 55.300 -0.065 0.000 1.090 34 M CB -1.134 31.435 32.600 -0.052 0.000 1.392 34 M HN 0.822 nan 8.290 nan 0.000 0.422 35 D N -0.183 120.161 120.400 -0.093 0.000 2.084 35 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 35 D C 1.769 177.968 176.300 -0.170 0.000 0.985 35 D CA 1.476 55.400 54.000 -0.126 0.000 0.826 35 D CB -0.039 40.695 40.800 -0.110 0.000 0.978 35 D HN 0.554 nan 8.370 nan 0.000 0.456 36 E N -0.121 119.993 120.200 -0.143 0.000 2.051 36 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 36 E C 2.134 178.650 176.600 -0.141 0.000 0.991 36 E CA 0.409 56.718 56.400 -0.151 0.000 0.799 36 E CB -0.145 29.483 29.700 -0.120 0.000 0.748 36 E HN 0.152 nan 8.360 nan 0.000 0.449 37 L N 1.110 122.268 121.223 -0.109 0.000 2.261 37 L HA -0.155 4.184 4.340 -0.001 0.000 0.216 37 L C 2.102 178.918 176.870 -0.090 0.000 1.114 37 L CA 1.627 56.415 54.840 -0.086 0.000 0.777 37 L CB -0.314 41.704 42.059 -0.068 0.000 0.910 37 L HN 0.048 nan 8.230 nan 0.000 0.440 38 T N -0.744 113.737 114.554 -0.121 0.000 2.809 38 T HA -0.100 4.250 4.350 -0.001 0.000 0.260 38 T C 1.600 176.205 174.700 -0.160 0.000 1.039 38 T CA 1.418 63.446 62.100 -0.120 0.000 1.141 38 T CB -0.064 68.726 68.868 -0.130 0.000 0.869 38 T HN 0.493 nan 8.240 nan 0.000 0.437 39 E N 1.066 121.069 120.200 -0.328 0.000 2.051 39 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 39 E C 2.197 178.770 176.600 -0.046 0.000 0.991 39 E CA 0.933 57.039 56.400 -0.490 0.000 0.799 39 E CB -0.235 29.023 29.700 -0.737 0.000 0.748 39 E HN 0.329 nan 8.360 nan 0.000 0.449 40 I N 1.588 122.120 120.570 -0.064 0.000 2.151 40 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 40 I C 2.489 178.614 176.117 0.013 0.000 1.080 40 I CA 1.519 62.813 61.300 -0.011 0.000 1.339 40 I CB -0.795 37.183 38.000 -0.037 0.000 1.039 40 I HN 0.098 nan 8.210 nan 0.000 0.409 41 K N 0.141 120.536 120.400 -0.008 0.000 2.209 41 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 41 K C 2.013 178.633 176.600 0.034 0.000 1.048 41 K CA 1.545 57.830 56.287 -0.002 0.000 0.940 41 K CB 0.094 32.581 32.500 -0.021 0.000 0.729 41 K HN 0.270 nan 8.250 nan 0.000 0.451 42 T N 0.016 114.625 114.554 0.093 0.000 2.809 42 T HA -0.068 4.282 4.350 -0.001 0.000 0.260 42 T C 1.765 176.539 174.700 0.123 0.000 1.039 42 T CA 1.052 63.245 62.100 0.155 0.000 1.141 42 T CB -0.046 69.044 68.868 0.371 0.000 0.869 42 T HN -0.046 nan 8.240 nan 0.000 0.437 43 V N 1.654 121.664 119.914 0.160 0.000 2.332 43 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 43 V C 2.665 178.782 176.094 0.039 0.000 1.055 43 V CA 1.468 63.822 62.300 0.090 0.000 1.038 43 V CB -0.699 31.189 31.823 0.108 0.000 0.651 43 V HN 0.310 nan 8.190 nan 0.000 0.450 44 V N -0.797 119.137 119.914 0.034 0.000 2.332 44 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 44 V C 2.613 178.718 176.094 0.018 0.000 1.055 44 V CA 2.410 64.722 62.300 0.019 0.000 1.038 44 V CB -0.750 31.072 31.823 -0.003 0.000 0.651 44 V HN 0.589 nan 8.190 nan 0.000 0.450 45 S N -0.961 114.747 115.700 0.013 0.000 2.368 45 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 45 S C 2.047 176.647 174.600 0.000 0.000 1.030 45 S CA 1.394 59.599 58.200 0.008 0.000 0.999 45 S CB -0.258 62.947 63.200 0.007 0.000 0.844 45 S HN 0.611 nan 8.310 nan 0.000 0.459 46 E N 1.186 121.379 120.200 -0.013 0.000 2.077 46 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 46 E C 2.314 178.871 176.600 -0.072 0.000 0.989 46 E CA 1.241 57.609 56.400 -0.053 0.000 0.800 46 E CB -0.658 28.994 29.700 -0.080 0.000 0.746 46 E HN 0.575 nan 8.360 nan 0.000 0.452 47 A N 0.782 123.574 122.820 -0.047 0.000 1.929 47 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 47 A C 2.578 180.174 177.584 0.021 0.000 1.176 47 A CA 1.151 53.166 52.037 -0.036 0.000 0.628 47 A CB -0.432 18.570 19.000 0.002 0.000 0.816 47 A HN 0.131 nan 8.150 nan 0.000 0.444 48 V N -0.408 119.542 119.914 0.060 0.000 2.453 48 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 48 V C 2.685 178.838 176.094 0.098 0.000 1.048 48 V CA 2.308 64.686 62.300 0.130 0.000 1.049 48 V CB -1.100 30.843 31.823 0.200 0.000 0.672 48 V HN 0.575 nan 8.190 nan 0.000 0.457 49 T N 0.011 114.588 114.554 0.038 0.000 2.708 49 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 49 T C 1.768 176.437 174.700 -0.051 0.000 1.037 49 T CA 1.930 64.028 62.100 -0.003 0.000 1.146 49 T CB -0.462 68.386 68.868 -0.034 0.000 0.865 49 T HN 0.555 nan 8.240 nan 0.000 0.435 50 N N 0.772 119.444 118.700 -0.046 0.000 2.104 50 N HA -0.120 4.620 4.740 -0.001 0.000 0.190 50 N C 2.196 177.728 175.510 0.036 0.000 1.024 50 N CA 0.982 54.027 53.050 -0.008 0.000 0.853 50 N CB -0.172 38.307 38.487 -0.013 0.000 1.008 50 N HN 0.361 nan 8.380 nan 0.000 0.424 51 A N 1.232 124.081 122.820 0.050 0.000 1.877 51 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 51 A C 2.111 179.768 177.584 0.121 0.000 1.186 51 A CA 1.074 53.153 52.037 0.069 0.000 0.620 51 A CB -0.577 18.487 19.000 0.107 0.000 0.822 51 A HN 0.190 nan 8.150 nan 0.000 0.443 52 I N 0.248 120.899 120.570 0.135 0.000 2.133 52 I HA -0.213 3.956 4.170 -0.001 0.000 0.238 52 I C 2.447 178.605 176.117 0.068 0.000 1.074 52 I CA 1.794 63.192 61.300 0.162 0.000 1.342 52 I CB -0.377 37.700 38.000 0.127 0.000 1.053 52 I HN 0.547 nan 8.210 nan 0.000 0.404 53 I N -1.971 118.552 120.570 -0.078 0.000 3.001 53 I HA -0.154 4.016 4.170 -0.001 0.000 0.268 53 I C 2.082 178.067 176.117 -0.220 0.000 1.267 53 I CA 1.493 62.679 61.300 -0.191 0.000 1.472 53 I CB -0.404 37.399 38.000 -0.328 0.000 1.089 53 I HN 0.273 nan 8.210 nan 0.000 0.468 54 H N 1.106 120.189 119.070 0.021 0.000 2.247 54 H HA 0.330 4.885 4.556 -0.001 0.000 0.267 54 H C 2.308 177.611 175.328 -0.042 0.000 0.952 54 H CA 0.882 56.930 56.048 0.000 0.000 1.250 54 H CB -0.858 28.908 29.762 0.006 0.000 1.441 54 H HN 0.279 nan 8.280 nan 0.000 0.553 55 G N 0.181 109.001 108.800 0.033 0.000 2.513 55 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 55 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 55 G C 0.762 175.422 174.900 -0.399 0.000 1.160 55 G CA 1.086 46.044 45.100 -0.238 0.000 0.767 55 G HN 0.408 nan 8.290 nan 0.000 0.571 56 Y N -0.696 119.632 120.300 0.046 0.000 2.584 56 Y HA 0.290 4.840 4.550 -0.001 0.000 0.254 56 Y C 0.945 176.862 175.900 0.028 0.000 1.177 56 Y CA -0.635 57.482 58.100 0.028 0.000 1.216 56 Y CB 0.089 38.557 38.460 0.013 0.000 1.172 56 Y HN 0.093 nan 8.280 nan 0.000 0.529 57 N N 2.262 121.034 118.700 0.121 0.000 2.701 57 N HA -0.301 4.439 4.740 -0.001 0.000 0.252 57 N C -0.476 175.084 175.510 0.084 0.000 1.002 57 N CA 1.204 54.308 53.050 0.090 0.000 0.758 57 N CB -1.020 37.514 38.487 0.078 0.000 0.937 57 N HN 0.445 nan 8.380 nan 0.000 0.538 58 N N -2.170 116.587 118.700 0.095 0.000 2.850 58 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 58 N C -0.939 174.612 175.510 0.067 0.000 1.060 58 N CA 1.107 54.199 53.050 0.070 0.000 0.825 58 N CB -0.933 37.576 38.487 0.036 0.000 1.132 58 N HN 0.591 nan 8.380 nan 0.000 0.564 59 D N 1.827 122.285 120.400 0.096 0.000 2.336 59 D HA 0.121 4.760 4.640 -0.001 0.000 0.249 59 D C -0.855 175.436 176.300 -0.014 0.000 1.213 59 D CA -1.608 52.424 54.000 0.052 0.000 0.870 59 D CB 1.087 41.936 40.800 0.081 0.000 1.076 59 D HN 0.122 nan 8.370 nan 0.000 0.483 60 P HA -0.193 nan 4.420 nan 0.000 0.217 60 P C 0.661 177.895 177.300 -0.110 0.000 1.148 60 P CA 0.930 64.002 63.100 -0.048 0.000 0.834 60 P CB 0.318 32.005 31.700 -0.022 0.000 0.783 61 N N -0.212 118.422 118.700 -0.110 0.000 2.609 61 N HA -0.049 4.690 4.740 -0.001 0.000 0.190 61 N C 1.954 177.288 175.510 -0.292 0.000 1.157 61 N CA 0.906 53.872 53.050 -0.140 0.000 0.918 61 N CB -0.579 37.862 38.487 -0.076 0.000 0.978 61 N HN 0.269 nan 8.380 nan 0.000 0.448 62 G N 1.859 110.346 108.800 -0.523 0.000 2.514 62 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.217 62 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.217 62 G C 0.595 174.745 174.900 -1.250 0.000 1.198 62 G CA 0.275 44.503 45.100 -1.454 0.000 0.780 62 G HN 0.342 nan 8.290 nan 0.000 0.565 63 I N -0.392 119.760 120.570 -0.696 0.000 7.571 63 I HA -0.136 4.033 4.170 -0.001 0.000 0.126 63 I C -0.052 175.849 176.117 -0.360 0.000 1.842 63 I CA -0.360 60.688 61.300 -0.420 0.000 2.038 63 I CB -2.060 35.789 38.000 -0.251 0.000 3.675 63 I HN 0.008 nan 8.210 nan 0.000 0.169 64 V N 5.658 125.252 119.914 -0.533 0.000 2.607 64 V HA 0.527 4.646 4.120 -0.001 0.000 0.289 64 V C 0.774 176.544 176.094 -0.539 0.000 1.053 64 V CA -0.106 61.919 62.300 -0.459 0.000 0.996 64 V CB 1.920 33.355 31.823 -0.646 0.000 0.995 64 V HN 0.803 nan 8.190 nan 0.000 0.476 65 S N 4.881 120.455 115.700 -0.209 0.000 2.498 65 S HA 0.721 5.191 4.470 -0.001 0.000 0.317 65 S C -0.800 173.801 174.600 0.001 0.000 1.090 65 S CA -0.563 57.576 58.200 -0.101 0.000 1.089 65 S CB 0.375 63.559 63.200 -0.027 0.000 0.997 65 S HN 0.508 nan 8.310 nan 0.000 0.470 66 I N 3.105 123.712 120.570 0.063 0.000 2.648 66 I HA 0.598 4.767 4.170 -0.001 0.000 0.304 66 I C -0.144 176.034 176.117 0.102 0.000 1.009 66 I CA -0.689 60.671 61.300 0.101 0.000 1.114 66 I CB 2.236 40.320 38.000 0.141 0.000 1.293 66 I HN 0.588 nan 8.210 nan 0.000 0.449 67 S N 4.222 119.966 115.700 0.073 0.000 2.603 67 S HA 0.675 5.144 4.470 -0.001 0.000 0.274 67 S C -1.348 173.231 174.600 -0.035 0.000 1.168 67 S CA -0.471 57.743 58.200 0.024 0.000 0.963 67 S CB 1.308 64.635 63.200 0.212 0.000 1.078 67 S HN 0.314 nan 8.310 nan 0.000 0.477 68 V N 5.853 125.670 119.914 -0.161 0.000 2.656 68 V HA 0.647 4.767 4.120 -0.001 0.000 0.307 68 V C -0.590 175.521 176.094 0.029 0.000 1.051 68 V CA -0.648 61.631 62.300 -0.036 0.000 0.893 68 V CB 1.807 33.620 31.823 -0.016 0.000 0.999 68 V HN 0.892 nan 8.190 nan 0.000 0.426 69 I N 5.174 125.852 120.570 0.179 0.000 2.468 69 I HA 0.469 4.638 4.170 -0.001 0.000 0.284 69 I C -0.773 175.506 176.117 0.271 0.000 1.038 69 I CA -0.293 61.148 61.300 0.235 0.000 1.083 69 I CB 1.767 39.901 38.000 0.224 0.000 1.223 69 I HN 0.470 nan 8.210 nan 0.000 0.443 70 I N 5.857 126.569 120.570 0.236 0.000 2.331 70 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 70 I C 0.017 176.204 176.117 0.117 0.000 0.998 70 I CA -0.179 61.189 61.300 0.113 0.000 1.267 70 I CB 1.164 39.144 38.000 -0.033 0.000 1.386 70 I HN 0.611 nan 8.210 nan 0.000 0.476 71 E N 6.513 126.791 120.200 0.129 0.000 2.738 71 E HA 0.124 4.474 4.350 -0.001 0.000 0.347 71 E C -1.625 175.042 176.600 0.112 0.000 1.077 71 E CA -0.459 56.016 56.400 0.125 0.000 0.755 71 E CB 0.428 30.230 29.700 0.169 0.000 1.576 71 E HN 0.661 nan 8.360 nan 0.000 0.379 72 D N 2.884 123.325 120.400 0.069 0.000 3.026 72 D HA -0.142 4.498 4.640 -0.001 0.000 0.248 72 D C 0.679 177.037 176.300 0.097 0.000 1.100 72 D CA 1.438 55.479 54.000 0.070 0.000 0.855 72 D CB -1.344 39.503 40.800 0.078 0.000 1.011 72 D HN 0.982 nan 8.370 nan 0.000 0.423 73 G N -1.302 107.528 108.800 0.049 0.000 2.166 73 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.260 73 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.260 73 G C 0.399 175.348 174.900 0.081 0.000 0.986 73 G CA 0.888 46.003 45.100 0.025 0.000 0.683 73 G HN 1.388 nan 8.290 nan 0.000 0.527 74 V N -2.791 117.163 119.914 0.068 0.000 2.709 74 V HA 0.859 4.978 4.120 -0.001 0.000 0.308 74 V C 0.146 176.131 176.094 -0.180 0.000 1.062 74 V CA -1.376 60.910 62.300 -0.022 0.000 0.901 74 V CB 2.210 34.025 31.823 -0.014 0.000 1.003 74 V HN 0.547 nan 8.190 nan 0.000 0.425 75 V N 4.004 123.760 119.914 -0.263 0.000 2.427 75 V HA 0.509 4.629 4.120 -0.001 0.000 0.286 75 V C -0.439 175.395 176.094 -0.432 0.000 1.034 75 V CA -0.321 61.845 62.300 -0.224 0.000 0.893 75 V CB 1.181 32.935 31.823 -0.115 0.000 0.982 75 V HN 0.957 nan 8.190 nan 0.000 0.452 76 H N 4.855 123.943 119.070 0.030 0.000 2.718 76 H HA 0.448 5.004 4.556 -0.000 0.000 0.295 76 H C -0.734 174.590 175.328 -0.007 0.000 1.051 76 H CA -0.539 55.515 56.048 0.009 0.000 1.260 76 H CB 1.826 31.663 29.762 0.125 0.000 1.403 76 H HN 0.444 nan 8.280 nan 0.000 0.488 77 L N 2.855 124.055 121.223 -0.039 0.000 2.322 77 L HA 0.450 4.789 4.340 -0.001 0.000 0.279 77 L C -0.146 176.737 176.870 0.022 0.000 1.036 77 L CA -0.012 54.820 54.840 -0.013 0.000 0.807 77 L CB 1.736 43.765 42.059 -0.050 0.000 1.226 77 L HN 0.419 nan 8.230 nan 0.000 0.433 78 T N 3.953 118.556 114.554 0.082 0.000 3.011 78 T HA 0.532 4.882 4.350 -0.001 0.000 0.303 78 T C -1.266 173.497 174.700 0.105 0.000 0.997 78 T CA -0.393 61.786 62.100 0.132 0.000 1.007 78 T CB 1.390 70.367 68.868 0.181 0.000 1.017 78 T HN 0.304 nan 8.240 nan 0.000 0.443 79 V N 4.173 124.148 119.914 0.103 0.000 2.448 79 V HA 0.695 4.815 4.120 -0.001 0.000 0.295 79 V C 0.132 176.277 176.094 0.086 0.000 1.025 79 V CA -0.888 61.465 62.300 0.089 0.000 0.859 79 V CB 1.597 33.470 31.823 0.083 0.000 0.988 79 V HN 0.775 nan 8.190 nan 0.000 0.431 80 R N 3.389 123.929 120.500 0.067 0.000 2.795 80 R HA 0.754 5.094 4.340 -0.001 0.000 0.275 80 R C -1.929 174.403 176.300 0.053 0.000 0.981 80 R CA -0.508 55.627 56.100 0.058 0.000 0.917 80 R CB 2.600 32.934 30.300 0.057 0.000 1.202 80 R HN 0.974 nan 8.270 nan 0.000 0.469 81 D N 0.747 121.169 120.400 0.038 0.000 2.837 81 D HA 0.123 4.763 4.640 -0.001 0.000 0.220 81 D C -0.922 175.368 176.300 -0.017 0.000 1.236 81 D CA -0.778 53.251 54.000 0.047 0.000 0.838 81 D CB 1.649 42.394 40.800 -0.091 0.000 1.647 81 D HN 0.351 nan 8.370 nan 0.000 0.486 82 E N 1.461 121.725 120.200 0.107 0.000 2.354 82 E HA 0.279 4.629 4.350 -0.001 0.000 0.260 82 E C 0.526 177.099 176.600 -0.045 0.000 1.405 82 E CA -0.245 56.195 56.400 0.066 0.000 1.728 82 E CB 0.447 30.236 29.700 0.148 0.000 1.471 82 E HN 0.558 nan 8.360 nan 0.000 0.441 83 G N -0.303 108.294 108.800 -0.339 0.000 2.641 83 G HA2 0.180 4.139 3.960 -0.001 0.000 0.239 83 G HA3 0.180 4.139 3.960 -0.001 0.000 0.239 83 G C 1.163 175.953 174.900 -0.183 0.000 1.402 83 G CA -0.520 44.309 45.100 -0.451 0.000 1.046 83 G HN 0.094 nan 8.290 nan 0.000 0.565 84 V N 0.652 120.474 119.914 -0.153 0.000 2.380 84 V HA 0.139 4.259 4.120 -0.001 0.000 0.251 84 V C 1.689 177.759 176.094 -0.040 0.000 1.063 84 V CA 2.312 64.575 62.300 -0.061 0.000 1.055 84 V CB -1.335 30.469 31.823 -0.032 0.000 0.657 84 V HN 1.836 nan 8.190 nan 0.000 0.455 85 G N -0.786 107.986 108.800 -0.047 0.000 2.712 85 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.686 85 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.686 85 G C -0.771 174.129 174.900 0.001 0.000 1.321 85 G CA -0.371 44.718 45.100 -0.020 0.000 0.813 85 G HN 0.301 nan 8.290 nan 0.000 0.599 86 I N 2.786 123.362 120.570 0.010 0.000 2.307 86 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 86 I C -0.950 175.163 176.117 -0.007 0.000 1.021 86 I CA -2.137 59.173 61.300 0.015 0.000 1.224 86 I CB 1.973 39.989 38.000 0.027 0.000 1.376 86 I HN 0.359 nan 8.210 nan 0.000 0.470 87 P HA -0.182 nan 4.420 nan 0.000 0.214 87 P C -0.001 177.276 177.300 -0.039 0.000 1.169 87 P CA 1.477 64.570 63.100 -0.012 0.000 0.908 87 P CB 0.174 31.878 31.700 0.007 0.000 0.791 88 D N -1.525 118.836 120.400 -0.066 0.000 2.593 88 D HA 0.109 4.749 4.640 -0.001 0.000 0.251 88 D C 0.995 177.198 176.300 -0.161 0.000 1.140 88 D CA -0.439 53.492 54.000 -0.116 0.000 0.855 88 D CB 1.006 41.716 40.800 -0.151 0.000 1.267 88 D HN -0.261 nan 8.370 nan 0.000 0.532 89 I N 2.578 123.054 120.570 -0.157 0.000 2.162 89 I HA -0.167 4.002 4.170 -0.001 0.000 0.238 89 I C 1.993 177.938 176.117 -0.287 0.000 1.076 89 I CA 0.818 61.991 61.300 -0.213 0.000 1.353 89 I CB -0.786 37.111 38.000 -0.172 0.000 1.063 89 I HN 0.488 nan 8.210 nan 0.000 0.408 90 E N 0.864 120.926 120.200 -0.230 0.000 2.147 90 E HA -0.283 4.067 4.350 -0.001 0.000 0.199 90 E C 1.972 178.399 176.600 -0.288 0.000 1.005 90 E CA 1.394 57.657 56.400 -0.227 0.000 0.810 90 E CB -0.378 29.224 29.700 -0.164 0.000 0.736 90 E HN 0.613 nan 8.360 nan 0.000 0.460 91 E N 0.375 120.356 120.200 -0.365 0.000 2.046 91 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 91 E C 2.028 178.138 176.600 -0.818 0.000 0.982 91 E CA 0.801 56.847 56.400 -0.589 0.000 0.800 91 E CB -0.035 29.266 29.700 -0.665 0.000 0.756 91 E HN 0.178 nan 8.360 nan 0.000 0.449 92 A N 1.181 123.643 122.820 -0.597 0.000 2.024 92 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 92 A C 2.068 179.596 177.584 -0.094 0.000 1.164 92 A CA 1.280 53.186 52.037 -0.218 0.000 0.643 92 A CB -0.406 18.572 19.000 -0.038 0.000 0.806 92 A HN 0.174 nan 8.150 nan 0.000 0.451 93 R N 0.012 120.292 120.500 -0.367 0.000 2.240 93 R HA 0.005 4.344 4.340 -0.001 0.000 0.203 93 R C 0.582 176.843 176.300 -0.065 0.000 1.011 93 R CA 0.438 56.343 56.100 -0.325 0.000 1.007 93 R CB -0.079 29.939 30.300 -0.470 0.000 0.911 93 R HN 0.872 nan 8.270 nan 0.000 0.468 94 Q N 2.688 122.439 119.800 -0.080 0.000 2.332 94 Q HA 0.196 4.535 4.340 -0.001 0.000 0.263 94 Q C -2.264 173.793 176.000 0.096 0.000 0.979 94 Q CA -2.060 53.736 55.803 -0.011 0.000 0.885 94 Q CB 0.269 28.977 28.738 -0.051 0.000 1.218 94 Q HN -0.110 nan 8.270 nan 0.000 0.405 95 P HA -0.127 nan 4.420 nan 0.000 0.266 95 P C 0.351 177.723 177.300 0.120 0.000 1.193 95 P CA 0.297 63.456 63.100 0.098 0.000 0.770 95 P CB 0.539 32.274 31.700 0.057 0.000 0.836 96 L N -2.125 119.165 121.223 0.111 0.000 5.174 96 L HA -0.269 4.071 4.340 -0.001 0.000 0.420 96 L C 0.769 177.705 176.870 0.110 0.000 0.973 96 L CA 0.385 55.278 54.840 0.089 0.000 1.381 96 L CB -1.902 40.196 42.059 0.066 0.000 1.819 96 L HN 0.340 nan 8.230 nan 0.000 0.645 97 F N 1.578 121.547 119.950 0.033 0.000 2.456 97 F HA 0.510 5.036 4.527 -0.001 0.000 0.358 97 F C 0.642 176.462 175.800 0.034 0.000 1.095 97 F CA 0.992 59.007 58.000 0.026 0.000 1.216 97 F CB 1.227 40.239 39.000 0.019 0.000 1.125 97 F HN -0.096 nan 8.300 nan 0.000 0.549 98 T N 3.327 117.350 114.554 -0.885 0.000 2.821 98 T HA 0.280 4.629 4.350 -0.001 0.000 0.306 98 T C 0.239 174.460 174.700 -0.798 0.000 1.313 98 T CA -0.335 61.391 62.100 -0.624 0.000 1.012 98 T CB 1.735 70.477 68.868 -0.210 0.000 1.298 98 T HN 0.607 nan 8.240 nan 0.000 0.502 99 T N 1.923 116.209 114.554 -0.447 0.000 3.037 99 T HA 0.223 4.572 4.350 -0.001 0.000 0.251 99 T C 0.484 175.109 174.700 -0.124 0.000 1.079 99 T CA 0.437 62.375 62.100 -0.269 0.000 1.067 99 T CB 0.055 68.823 68.868 -0.166 0.000 0.948 99 T HN 0.314 nan 8.240 nan 0.000 0.496 100 K N 1.593 121.953 120.400 -0.067 0.000 3.135 100 K HA 0.251 4.570 4.320 -0.001 0.000 0.210 100 K C -1.853 174.727 176.600 -0.033 0.000 1.176 100 K CA -1.992 54.291 56.287 -0.007 0.000 1.064 100 K CB 0.876 33.421 32.500 0.074 0.000 1.009 100 K HN 0.099 nan 8.250 nan 0.000 0.472 101 P HA -0.265 nan 4.420 nan 0.000 0.215 101 P C 0.344 177.623 177.300 -0.035 0.000 1.163 101 P CA 1.626 64.686 63.100 -0.067 0.000 0.894 101 P CB 0.300 31.949 31.700 -0.085 0.000 0.791 102 E N -0.152 120.031 120.200 -0.028 0.000 2.527 102 E HA -0.045 4.305 4.350 -0.001 0.000 0.204 102 E C 0.937 177.531 176.600 -0.010 0.000 1.132 102 E CA 0.508 56.898 56.400 -0.016 0.000 0.905 102 E CB -1.406 28.287 29.700 -0.013 0.000 0.875 102 E HN 0.385 nan 8.360 nan 0.000 0.548 103 L N 0.927 122.144 121.223 -0.009 0.000 3.186 103 L HA 0.213 4.552 4.340 -0.001 0.000 0.292 103 L C -0.378 176.488 176.870 -0.006 0.000 1.303 103 L CA -0.522 54.315 54.840 -0.005 0.000 0.940 103 L CB 0.049 42.108 42.059 0.001 0.000 1.358 103 L HN -0.097 nan 8.230 nan 0.000 0.581 104 E N 1.823 122.018 120.200 -0.008 0.000 2.202 104 E HA -0.199 4.151 4.350 -0.001 0.000 0.169 104 E C -0.241 176.355 176.600 -0.006 0.000 1.536 104 E CA 0.643 57.039 56.400 -0.007 0.000 0.664 104 E CB -0.800 28.896 29.700 -0.006 0.000 1.064 104 E HN 0.365 nan 8.360 nan 0.000 0.327 105 R N 0.468 120.964 120.500 -0.006 0.000 2.215 105 R HA 0.205 4.545 4.340 -0.001 0.000 0.336 105 R C -0.039 176.262 176.300 0.001 0.000 0.996 105 R CA -0.519 55.582 56.100 0.002 0.000 0.847 105 R CB 1.002 31.310 30.300 0.014 0.000 1.127 105 R HN -0.013 nan 8.270 nan 0.000 0.465 106 S N 2.042 117.743 115.700 0.002 0.000 2.946 106 S HA -0.061 4.408 4.470 -0.001 0.000 0.349 106 S C 1.735 176.341 174.600 0.010 0.000 1.189 106 S CA 0.324 58.525 58.200 0.001 0.000 1.285 106 S CB 0.334 63.531 63.200 -0.006 0.000 1.010 106 S HN 0.816 nan 8.310 nan 0.000 0.538 107 G N 4.209 113.015 108.800 0.011 0.000 2.596 107 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.223 107 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.223 107 G C 0.793 175.722 174.900 0.049 0.000 1.120 107 G CA 0.841 45.956 45.100 0.026 0.000 0.752 107 G HN 0.492 nan 8.290 nan 0.000 0.596 108 M N -0.408 119.209 119.600 0.028 0.000 1.876 108 M HA 0.425 4.905 4.480 -0.001 0.000 0.216 108 M C 1.638 177.946 176.300 0.013 0.000 1.334 108 M CA 1.298 56.612 55.300 0.022 0.000 0.951 108 M CB -0.115 32.476 32.600 -0.015 0.000 1.271 108 M HN 0.410 nan 8.290 nan 0.000 0.414 109 G N -0.843 107.948 108.800 -0.015 0.000 3.714 109 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.146 109 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.146 109 G C 0.742 175.586 174.900 -0.093 0.000 2.286 109 G CA -0.192 44.859 45.100 -0.082 0.000 1.218 109 G HN 0.525 nan 8.290 nan 0.000 0.362 110 F N 2.386 122.345 119.950 0.015 0.000 2.234 110 F HA 0.046 4.573 4.527 -0.001 0.000 0.299 110 F C 3.066 178.854 175.800 -0.020 0.000 1.087 110 F CA 2.139 60.145 58.000 0.009 0.000 1.340 110 F CB 0.016 39.031 39.000 0.024 0.000 1.031 110 F HN 0.278 nan 8.300 nan 0.000 0.500 111 T N 0.561 115.207 114.554 0.154 0.000 2.746 111 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 111 T C 2.015 176.682 174.700 -0.055 0.000 1.039 111 T CA 1.367 63.496 62.100 0.050 0.000 1.142 111 T CB -0.400 68.488 68.868 0.033 0.000 0.866 111 T HN 0.193 nan 8.240 nan 0.000 0.444 112 I N 0.620 121.116 120.570 -0.123 0.000 2.179 112 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 112 I C 2.632 178.571 176.117 -0.297 0.000 1.088 112 I CA 1.289 62.393 61.300 -0.327 0.000 1.357 112 I CB -0.400 37.406 38.000 -0.323 0.000 1.051 112 I HN 0.220 nan 8.210 nan 0.000 0.409 113 M N 0.287 119.821 119.600 -0.110 0.000 2.082 113 M HA -0.286 4.193 4.480 -0.001 0.000 0.258 113 M C 2.254 178.575 176.300 0.035 0.000 1.071 113 M CA 2.079 57.375 55.300 -0.007 0.000 1.103 113 M CB -0.625 32.014 32.600 0.066 0.000 1.307 113 M HN 0.197 nan 8.290 nan 0.000 0.409 114 E N -0.044 120.190 120.200 0.055 0.000 2.130 114 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 114 E C 1.760 178.391 176.600 0.052 0.000 0.998 114 E CA 1.118 57.556 56.400 0.063 0.000 0.806 114 E CB -0.323 29.415 29.700 0.063 0.000 0.738 114 E HN 0.538 nan 8.360 nan 0.000 0.459 115 N N -0.002 118.701 118.700 0.004 0.000 2.171 115 N HA -0.057 4.682 4.740 -0.001 0.000 0.184 115 N C 1.727 177.372 175.510 0.224 0.000 1.021 115 N CA 0.915 53.995 53.050 0.050 0.000 0.854 115 N CB -0.083 38.376 38.487 -0.047 0.000 0.994 115 N HN 0.179 nan 8.380 nan 0.000 0.426 116 F N 0.411 120.372 119.950 0.018 0.000 2.293 116 F HA 0.072 4.598 4.527 -0.001 0.000 0.297 116 F C 1.117 176.918 175.800 0.000 0.000 1.089 116 F CA 0.068 58.071 58.000 0.006 0.000 1.377 116 F CB 0.219 39.218 39.000 -0.001 0.000 1.051 116 F HN -0.057 nan 8.300 nan 0.000 0.511 117 M N 0.273 119.993 119.600 0.200 0.000 2.471 117 M HA 0.109 4.589 4.480 -0.001 0.000 0.309 117 M C 0.792 177.142 176.300 0.083 0.000 1.186 117 M CA -0.150 55.209 55.300 0.099 0.000 1.008 117 M CB 0.574 33.206 32.600 0.054 0.000 1.551 117 M HN -0.038 nan 8.290 nan 0.000 0.477 118 D N 0.392 120.827 120.400 0.058 0.000 2.213 118 D HA 0.012 4.652 4.640 -0.001 0.000 0.205 118 D C 0.082 176.430 176.300 0.080 0.000 0.961 118 D CA 1.059 55.101 54.000 0.069 0.000 0.853 118 D CB 0.768 41.611 40.800 0.071 0.000 0.967 118 D HN 0.556 nan 8.370 nan 0.000 0.496 119 E N -0.024 120.225 120.200 0.081 0.000 2.331 119 E HA 0.424 4.774 4.350 -0.001 0.000 0.275 119 E C -1.723 174.953 176.600 0.127 0.000 0.895 119 E CA -0.552 55.929 56.400 0.135 0.000 0.753 119 E CB 2.937 32.779 29.700 0.237 0.000 1.216 119 E HN -0.308 nan 8.360 nan 0.000 0.434 120 V N 4.562 124.577 119.914 0.168 0.000 2.612 120 V HA 0.506 4.626 4.120 -0.001 0.000 0.301 120 V C -0.560 175.658 176.094 0.208 0.000 1.059 120 V CA -0.612 61.793 62.300 0.176 0.000 0.886 120 V CB 1.431 33.344 31.823 0.150 0.000 1.007 120 V HN 0.589 nan 8.190 nan 0.000 0.426 121 I N 4.324 125.062 120.570 0.281 0.000 2.545 121 I HA 0.665 4.835 4.170 -0.001 0.000 0.292 121 I C -0.869 175.348 176.117 0.167 0.000 1.040 121 I CA -0.989 60.424 61.300 0.189 0.000 1.068 121 I CB 2.520 40.615 38.000 0.159 0.000 1.251 121 I HN 0.328 nan 8.210 nan 0.000 0.424 122 V N 4.811 124.773 119.914 0.081 0.000 2.540 122 V HA 0.453 4.573 4.120 -0.001 0.000 0.302 122 V C -0.428 175.685 176.094 0.032 0.000 1.035 122 V CA -0.624 61.721 62.300 0.075 0.000 0.873 122 V CB 1.845 33.681 31.823 0.021 0.000 0.992 122 V HN 0.748 nan 8.190 nan 0.000 0.428 123 E N 2.683 122.911 120.200 0.047 0.000 2.218 123 E HA 0.666 5.016 4.350 -0.001 0.000 0.263 123 E C -1.303 175.312 176.600 0.025 0.000 0.879 123 E CA -0.160 56.252 56.400 0.021 0.000 0.762 123 E CB 1.856 31.568 29.700 0.020 0.000 1.166 123 E HN 0.685 nan 8.360 nan 0.000 0.415 124 S N 3.477 119.181 115.700 0.007 0.000 2.541 124 S HA 0.373 4.842 4.470 -0.001 0.000 0.271 124 S C -1.783 172.814 174.600 -0.006 0.000 1.133 124 S CA -0.681 57.523 58.200 0.007 0.000 0.876 124 S CB 1.681 64.891 63.200 0.016 0.000 1.105 124 S HN 0.619 nan 8.310 nan 0.000 0.470 125 E N 3.025 123.221 120.200 -0.006 0.000 2.274 125 E HA 0.448 4.797 4.350 -0.001 0.000 0.269 125 E C -1.120 175.474 176.600 -0.010 0.000 0.891 125 E CA -0.686 55.708 56.400 -0.010 0.000 0.784 125 E CB 1.659 31.354 29.700 -0.008 0.000 1.225 125 E HN 0.508 nan 8.360 nan 0.000 0.412 126 V N 5.124 125.032 119.914 -0.010 0.000 2.752 126 V HA -0.146 3.973 4.120 -0.001 0.000 0.306 126 V C 0.855 176.945 176.094 -0.008 0.000 1.099 126 V CA 0.905 63.201 62.300 -0.008 0.000 1.240 126 V CB 0.128 31.948 31.823 -0.005 0.000 0.887 126 V HN 0.968 nan 8.190 nan 0.000 0.499 127 N N 1.630 120.324 118.700 -0.010 0.000 2.732 127 N HA -0.231 4.509 4.740 -0.001 0.000 0.250 127 N C 1.039 176.546 175.510 -0.006 0.000 1.097 127 N CA 1.626 54.672 53.050 -0.006 0.000 0.812 127 N CB -0.559 37.928 38.487 0.001 0.000 1.148 127 N HN 0.837 nan 8.380 nan 0.000 0.572 128 K N 0.230 120.623 120.400 -0.012 0.000 2.312 128 K HA 0.385 4.705 4.320 -0.001 0.000 0.206 128 K C 0.828 177.418 176.600 -0.017 0.000 1.121 128 K CA 1.536 57.818 56.287 -0.008 0.000 0.923 128 K CB 0.573 33.069 32.500 -0.005 0.000 1.162 128 K HN 0.365 nan 8.250 nan 0.000 0.478 129 G N -1.130 107.652 108.800 -0.030 0.000 2.369 129 G HA2 0.160 4.120 3.960 -0.001 0.000 0.295 129 G HA3 0.160 4.120 3.960 -0.001 0.000 0.295 129 G C -1.377 173.507 174.900 -0.026 0.000 1.298 129 G CA -0.480 44.589 45.100 -0.052 0.000 0.940 129 G HN 0.093 nan 8.290 nan 0.000 0.536 130 T N 0.038 114.578 114.554 -0.023 0.000 2.906 130 T HA 0.796 5.145 4.350 -0.001 0.000 0.295 130 T C -0.773 173.954 174.700 0.045 0.000 1.061 130 T CA -0.396 61.717 62.100 0.022 0.000 1.000 130 T CB 2.085 70.981 68.868 0.046 0.000 1.103 130 T HN 0.743 nan 8.240 nan 0.000 0.486 131 T N 1.887 116.484 114.554 0.072 0.000 3.031 131 T HA 0.499 4.849 4.350 -0.001 0.000 0.305 131 T C -0.717 174.063 174.700 0.133 0.000 0.985 131 T CA -0.434 61.722 62.100 0.093 0.000 1.008 131 T CB 1.083 69.999 68.868 0.080 0.000 1.005 131 T HN 0.373 nan 8.240 nan 0.000 0.444 132 V N 4.475 124.483 119.914 0.156 0.000 2.435 132 V HA 0.363 4.482 4.120 -0.001 0.000 0.290 132 V C 0.285 176.511 176.094 0.221 0.000 1.030 132 V CA -0.639 61.781 62.300 0.199 0.000 0.881 132 V CB 1.263 33.202 31.823 0.192 0.000 0.983 132 V HN 0.851 nan 8.190 nan 0.000 0.445 133 Y N 5.586 125.947 120.300 0.102 0.000 2.586 133 Y HA 0.399 4.949 4.550 -0.000 0.000 0.240 133 Y C 0.532 176.497 175.900 0.109 0.000 0.998 133 Y CA 0.156 58.316 58.100 0.100 0.000 1.019 133 Y CB -0.077 38.438 38.460 0.092 0.000 1.047 133 Y HN 0.436 nan 8.280 nan 0.000 0.468 134 L N 1.503 122.476 121.223 -0.418 0.000 2.053 134 L HA -0.148 4.192 4.340 -0.001 0.000 0.572 134 L C -0.776 175.676 176.870 -0.696 0.000 1.000 134 L CA 0.391 54.990 54.840 -0.402 0.000 1.241 134 L CB -0.906 41.060 42.059 -0.156 0.000 1.982 134 L HN 0.484 nan 8.230 nan 0.000 1.021 135 K N 2.986 123.106 120.400 -0.467 0.000 2.397 135 K HA 0.750 5.070 4.320 -0.001 0.000 0.253 135 K C -0.985 175.532 176.600 -0.138 0.000 0.932 135 K CA -1.044 55.046 56.287 -0.328 0.000 0.795 135 K CB 1.986 34.429 32.500 -0.095 0.000 1.159 135 K HN 0.331 nan 8.250 nan 0.000 0.424 136 K N 2.760 123.073 120.400 -0.146 0.000 2.507 136 K HA 0.170 4.490 4.320 -0.001 0.000 0.252 136 K C -1.654 174.932 176.600 -0.023 0.000 0.943 136 K CA -0.572 55.680 56.287 -0.059 0.000 0.808 136 K CB 0.869 33.330 32.500 -0.066 0.000 1.142 136 K HN 0.650 nan 8.250 nan 0.000 0.426 137 H N 6.215 125.241 119.070 -0.072 0.000 2.705 137 H HA 0.311 4.867 4.556 -0.001 0.000 0.291 137 H C -0.477 174.821 175.328 -0.050 0.000 1.085 137 H CA -0.534 55.480 56.048 -0.057 0.000 1.357 137 H CB 0.537 30.285 29.762 -0.023 0.000 1.419 137 H HN 0.545 nan 8.280 nan 0.000 0.462 138 I N 6.402 126.784 120.570 -0.314 0.000 2.371 138 I HA 0.000 4.170 4.170 -0.001 0.000 0.290 138 I C 0.455 176.320 176.117 -0.419 0.000 1.028 138 I CA -0.641 60.483 61.300 -0.294 0.000 1.345 138 I CB 1.378 39.271 38.000 -0.178 0.000 1.407 138 I HN 0.319 nan 8.210 nan 0.000 0.501 139 V N 5.989 125.727 119.914 -0.293 0.000 2.872 139 V HA 0.023 4.143 4.120 -0.001 0.000 0.307 139 V C 0.206 176.205 176.094 -0.159 0.000 1.072 139 V CA 0.173 62.339 62.300 -0.224 0.000 1.148 139 V CB 0.667 32.413 31.823 -0.130 0.000 0.954 139 V HN 0.627 nan 8.190 nan 0.000 0.490 140 K N 2.624 122.955 120.400 -0.116 0.000 2.507 140 K HA 0.718 5.037 4.320 -0.001 0.000 0.251 140 K C -0.288 176.286 176.600 -0.044 0.000 0.943 140 K CA 0.384 56.627 56.287 -0.072 0.000 0.794 140 K CB 1.546 34.012 32.500 -0.056 0.000 1.188 140 K HN 0.951 nan 8.250 nan 0.000 0.428 141 S N 0.000 115.678 115.700 -0.037 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 141 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 141 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517