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 3l1z_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHMNSMALKR INKELSDLAR DPPAQCSAGP VGDDMFHWQA TIMGPNDSPY DATA SEQUENCE QGGVFFLTIH FPTDYPFKPP KVAFTTRIYH PNINSNGSIC LDILRSQWSP DATA SEQUENCE ALTISKVLLS ICSLLCDPNP DDPLVPEIAR IYKTDRDKYN RISREWTQKY DATA SEQUENCE AM 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.375 175.328 0.078 0.000 0.993 -4 H CA 0.000 56.075 56.048 0.045 0.000 1.023 -4 H CB 0.000 29.779 29.762 0.029 0.000 1.292 -3 H N 1.582 120.711 119.070 0.097 0.000 2.403 -3 H HA 0.154 4.710 4.556 -0.000 0.000 0.298 -3 H C 1.803 177.255 175.328 0.207 0.000 1.059 -3 H CA 2.063 58.184 56.048 0.123 0.000 1.363 -3 H CB 0.297 30.082 29.762 0.038 0.000 1.410 -3 H HN 0.441 nan 8.280 nan 0.000 0.528 -2 M N 0.180 119.938 119.600 0.264 0.000 2.549 -2 M HA -0.119 4.360 4.480 -0.000 0.000 0.260 -2 M C 1.953 178.272 176.300 0.032 0.000 1.076 -2 M CA 0.782 56.092 55.300 0.015 0.000 1.090 -2 M CB -0.068 32.501 32.600 -0.053 0.000 1.418 -2 M HN 0.399 nan 8.290 nan 0.000 0.486 -1 N N 0.044 118.802 118.700 0.098 0.000 2.132 -1 N HA -0.118 4.622 4.740 -0.000 0.000 0.187 -1 N C 1.753 177.352 175.510 0.149 0.000 1.038 -1 N CA 1.599 54.731 53.050 0.137 0.000 0.846 -1 N CB -0.082 38.466 38.487 0.102 0.000 1.012 -1 N HN 0.186 nan 8.380 nan 0.000 0.429 0 S N 0.489 116.231 115.700 0.070 0.000 2.387 0 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 0 S C 2.198 176.804 174.600 0.009 0.000 1.035 0 S CA 1.149 59.380 58.200 0.052 0.000 1.014 0 S CB -0.184 63.035 63.200 0.031 0.000 0.836 0 S HN 0.334 nan 8.310 nan 0.000 0.466 1 M N 0.642 120.187 119.600 -0.092 0.000 2.059 1 M HA -0.085 4.395 4.480 -0.000 0.000 0.259 1 M C 2.533 178.846 176.300 0.022 0.000 1.072 1 M CA 1.661 56.915 55.300 -0.077 0.000 1.117 1 M CB -0.689 31.808 32.600 -0.173 0.000 1.320 1 M HN 0.495 nan 8.290 nan 0.000 0.408 2 A N 0.416 123.282 122.820 0.076 0.000 1.927 2 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 2 A C 2.045 179.625 177.584 -0.007 0.000 1.185 2 A CA 1.991 54.100 52.037 0.121 0.000 0.639 2 A CB -1.095 18.047 19.000 0.236 0.000 0.820 2 A HN 0.530 nan 8.150 nan 0.000 0.451 3 L N 0.042 121.277 121.223 0.021 0.000 1.989 3 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 3 L C 2.294 179.125 176.870 -0.065 0.000 1.071 3 L CA 2.932 57.724 54.840 -0.080 0.000 0.749 3 L CB -0.776 41.369 42.059 0.144 0.000 0.890 3 L HN 0.474 nan 8.230 nan 0.000 0.431 4 K N -0.493 119.906 120.400 -0.002 0.000 2.074 4 K HA -0.301 4.019 4.320 -0.000 0.000 0.209 4 K C 2.392 178.990 176.600 -0.003 0.000 1.048 4 K CA 1.968 58.258 56.287 0.005 0.000 0.926 4 K CB -0.228 32.283 32.500 0.017 0.000 0.713 4 K HN 0.448 nan 8.250 nan 0.000 0.444 5 R N 0.861 121.360 120.500 -0.003 0.000 2.061 5 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 5 R C 2.213 178.507 176.300 -0.009 0.000 1.140 5 R CA 1.853 57.959 56.100 0.009 0.000 0.940 5 R CB -0.520 29.797 30.300 0.028 0.000 0.839 5 R HN 0.243 nan 8.270 nan 0.000 0.429 6 I N 1.568 122.073 120.570 -0.109 0.000 2.143 6 I HA -0.413 3.757 4.170 -0.000 0.000 0.245 6 I C 2.022 178.084 176.117 -0.091 0.000 1.068 6 I CA 1.559 62.668 61.300 -0.319 0.000 1.326 6 I CB -0.566 36.960 38.000 -0.790 0.000 1.028 6 I HN 0.392 nan 8.210 nan 0.000 0.412 7 N N 0.917 119.592 118.700 -0.042 0.000 2.018 7 N HA -0.260 4.480 4.740 -0.000 0.000 0.196 7 N C 1.836 177.384 175.510 0.063 0.000 1.043 7 N CA 1.584 54.656 53.050 0.036 0.000 0.856 7 N CB -0.402 38.096 38.487 0.018 0.000 1.042 7 N HN 0.379 nan 8.380 nan 0.000 0.423 8 K N 1.414 121.840 120.400 0.044 0.000 2.044 8 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 8 K C 1.682 178.332 176.600 0.083 0.000 1.049 8 K CA 1.421 57.738 56.287 0.051 0.000 0.927 8 K CB -0.012 32.510 32.500 0.036 0.000 0.713 8 K HN 0.245 nan 8.250 nan 0.000 0.443 9 E N 0.397 120.660 120.200 0.105 0.000 2.097 9 E HA -0.232 4.117 4.350 -0.000 0.000 0.196 9 E C 2.041 178.786 176.600 0.241 0.000 1.000 9 E CA 1.250 57.746 56.400 0.160 0.000 0.804 9 E CB -0.162 29.632 29.700 0.157 0.000 0.740 9 E HN 0.249 nan 8.360 nan 0.000 0.454 10 L N 0.913 122.321 121.223 0.308 0.000 2.109 10 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 10 L C 2.141 179.066 176.870 0.092 0.000 1.086 10 L CA 1.650 56.644 54.840 0.256 0.000 0.760 10 L CB -0.376 41.788 42.059 0.175 0.000 0.910 10 L HN -0.112 nan 8.230 nan 0.000 0.437 11 S N -0.370 115.375 115.700 0.076 0.000 2.447 11 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 11 S C 1.292 175.919 174.600 0.045 0.000 1.006 11 S CA 1.145 59.369 58.200 0.041 0.000 0.957 11 S CB -0.330 62.890 63.200 0.034 0.000 0.773 11 S HN 0.506 nan 8.310 nan 0.000 0.507 12 D N 0.678 121.118 120.400 0.067 0.000 2.333 12 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 12 D C 1.074 177.414 176.300 0.067 0.000 0.984 12 D CA 0.268 54.304 54.000 0.061 0.000 0.873 12 D CB -0.048 40.791 40.800 0.065 0.000 0.935 12 D HN 0.202 nan 8.370 nan 0.000 0.521 13 L N -0.044 121.229 121.223 0.083 0.000 2.558 13 L HA 0.251 4.591 4.340 -0.000 0.000 0.225 13 L C 1.907 178.800 176.870 0.039 0.000 1.128 13 L CA 0.283 55.169 54.840 0.076 0.000 0.868 13 L CB -0.264 41.864 42.059 0.115 0.000 1.006 13 L HN -0.068 nan 8.230 nan 0.000 0.454 14 A N -0.549 122.286 122.820 0.026 0.000 1.901 14 A HA 0.015 4.335 4.320 -0.000 0.000 0.210 14 A C 2.224 179.817 177.584 0.014 0.000 1.208 14 A CA 0.295 52.337 52.037 0.009 0.000 0.644 14 A CB -0.143 18.855 19.000 -0.003 0.000 0.863 14 A HN 0.266 nan 8.150 nan 0.000 0.454 15 R N -0.308 120.204 120.500 0.019 0.000 2.357 15 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 15 R C -0.661 175.652 176.300 0.022 0.000 1.047 15 R CA 1.042 57.153 56.100 0.018 0.000 1.034 15 R CB -0.142 30.170 30.300 0.019 0.000 0.875 15 R HN 0.563 nan 8.270 nan 0.000 0.473 16 D N -0.532 119.885 120.400 0.027 0.000 2.266 16 D HA 0.127 4.766 4.640 -0.000 0.000 0.218 16 D C -3.005 173.318 176.300 0.038 0.000 1.311 16 D CA -1.767 52.251 54.000 0.031 0.000 0.918 16 D CB 1.328 42.147 40.800 0.032 0.000 1.530 16 D HN -0.246 nan 8.370 nan 0.000 0.514 17 P HA 0.409 nan 4.420 nan 0.000 0.292 17 P C -2.470 174.856 177.300 0.043 0.000 1.287 17 P CA -1.300 61.824 63.100 0.040 0.000 0.800 17 P CB 0.740 32.459 31.700 0.031 0.000 0.945 18 P HA 0.142 nan 4.420 nan 0.000 0.271 18 P C -0.434 176.894 177.300 0.046 0.000 1.244 18 P CA -0.327 62.803 63.100 0.050 0.000 0.793 18 P CB 0.300 32.036 31.700 0.060 0.000 0.984 19 A N 1.820 124.667 122.820 0.045 0.000 2.505 19 A HA 0.023 4.343 4.320 -0.000 0.000 0.271 19 A C 0.678 178.293 177.584 0.051 0.000 1.112 19 A CA 0.198 52.262 52.037 0.045 0.000 0.781 19 A CB -1.075 17.952 19.000 0.045 0.000 1.059 19 A HN 0.690 nan 8.150 nan 0.000 0.508 20 Q N -0.678 119.152 119.800 0.049 0.000 2.362 20 Q HA -0.228 4.112 4.340 -0.000 0.000 0.220 20 Q C -0.231 175.801 176.000 0.054 0.000 0.713 20 Q CA 1.178 57.013 55.803 0.053 0.000 1.345 20 Q CB -2.632 26.146 28.738 0.067 0.000 1.570 20 Q HN 0.773 nan 8.270 nan 0.000 0.701 21 C N 0.552 119.884 119.300 0.053 0.000 2.411 21 C HA 0.774 5.234 4.460 -0.000 0.000 0.330 21 C C 0.558 175.582 174.990 0.056 0.000 1.224 21 C CA -0.330 58.721 59.018 0.055 0.000 1.770 21 C CB 1.780 29.554 27.740 0.058 0.000 2.297 21 C HN 0.380 nan 8.230 nan 0.000 0.507 22 S N 1.532 117.268 115.700 0.060 0.000 2.548 22 S HA 0.859 5.328 4.470 -0.000 0.000 0.276 22 S C -1.092 173.552 174.600 0.073 0.000 1.129 22 S CA -0.138 58.096 58.200 0.057 0.000 0.931 22 S CB 1.295 64.523 63.200 0.047 0.000 1.068 22 S HN 1.343 nan 8.310 nan 0.000 0.480 23 A N 2.705 125.559 122.820 0.057 0.000 2.517 23 A HA 0.922 5.242 4.320 -0.000 0.000 0.297 23 A C -0.137 177.348 177.584 -0.165 0.000 1.050 23 A CA -0.230 51.851 52.037 0.073 0.000 0.694 23 A CB 1.308 20.473 19.000 0.276 0.000 1.277 23 A HN 1.481 nan 8.150 nan 0.000 0.400 24 G N 0.797 109.421 108.800 -0.293 0.000 2.692 24 G HA2 0.748 4.708 3.960 -0.000 0.000 0.291 24 G HA3 0.748 4.708 3.960 -0.000 0.000 0.291 24 G C -3.515 170.925 174.900 -0.766 0.000 1.423 24 G CA -1.475 43.221 45.100 -0.674 0.000 0.843 24 G HN 0.457 nan 8.290 nan 0.000 0.486 25 P HA 0.173 nan 4.420 nan 0.000 0.271 25 P C 1.145 178.332 177.300 -0.188 0.000 1.218 25 P CA -0.356 62.459 63.100 -0.476 0.000 0.780 25 P CB 1.157 32.682 31.700 -0.292 0.000 0.901 26 V N -0.330 119.538 119.914 -0.077 0.000 3.488 26 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 26 V C 0.740 176.759 176.094 -0.126 0.000 1.206 26 V CA 0.180 62.385 62.300 -0.159 0.000 1.238 26 V CB -1.806 29.792 31.823 -0.375 0.000 1.004 26 V HN 0.892 nan 8.190 nan 0.000 0.445 27 G N 0.155 108.898 108.800 -0.096 0.000 3.137 27 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 27 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 27 G C 0.035 174.916 174.900 -0.031 0.000 0.988 27 G CA 0.211 45.271 45.100 -0.068 0.000 0.789 27 G HN 0.908 nan 8.290 nan 0.000 0.544 28 D N -0.097 120.298 120.400 -0.009 0.000 3.821 28 D HA -0.224 4.416 4.640 -0.000 0.000 0.204 28 D C 0.397 176.734 176.300 0.062 0.000 1.303 28 D CA 2.489 56.500 54.000 0.018 0.000 2.340 28 D CB -1.057 39.747 40.800 0.008 0.000 1.233 28 D HN 0.939 nan 8.370 nan 0.000 0.420 29 D N 0.347 120.794 120.400 0.078 0.000 2.317 29 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 29 D C 1.166 177.621 176.300 0.257 0.000 1.174 29 D CA -0.122 53.976 54.000 0.164 0.000 0.866 29 D CB 0.925 41.825 40.800 0.166 0.000 1.127 29 D HN 0.161 nan 8.370 nan 0.000 0.467 30 M N 3.651 123.453 119.600 0.337 0.000 2.435 30 M HA 0.192 4.672 4.480 -0.000 0.000 0.265 30 M C 0.830 177.354 176.300 0.374 0.000 1.104 30 M CA 0.920 56.434 55.300 0.357 0.000 1.140 30 M CB -0.016 32.730 32.600 0.243 0.000 1.372 30 M HN 0.371 nan 8.290 nan 0.000 0.456 31 F N -1.152 118.908 119.950 0.183 0.000 2.804 31 F HA 0.070 4.597 4.527 -0.000 0.000 0.303 31 F C 0.473 176.477 175.800 0.340 0.000 1.154 31 F CA -0.042 58.081 58.000 0.205 0.000 1.401 31 F CB -0.022 39.056 39.000 0.130 0.000 1.106 31 F HN 0.046 nan 8.300 nan 0.000 0.568 32 H N -0.519 118.792 119.070 0.402 0.000 2.906 32 H HA 0.218 4.774 4.556 -0.000 0.000 0.324 32 H C -1.510 174.070 175.328 0.419 0.000 0.973 32 H CA -1.176 54.960 56.048 0.147 0.000 1.321 32 H CB 0.425 30.198 29.762 0.019 0.000 1.535 32 H HN -0.067 nan 8.280 nan 0.000 0.518 33 W N 2.979 124.420 121.300 0.236 0.000 2.799 33 W HA 0.405 5.065 4.660 -0.000 0.000 0.349 33 W C -0.245 176.333 176.519 0.097 0.000 1.100 33 W CA -0.787 56.649 57.345 0.152 0.000 1.174 33 W CB 1.221 30.773 29.460 0.153 0.000 1.427 33 W HN 0.563 nan 8.180 nan 0.000 0.547 34 Q N 1.472 121.426 119.800 0.257 0.000 2.345 34 Q HA 0.886 5.226 4.340 -0.000 0.000 0.268 34 Q C -1.133 174.971 176.000 0.173 0.000 1.054 34 Q CA -0.852 55.055 55.803 0.173 0.000 0.835 34 Q CB 2.412 31.205 28.738 0.091 0.000 1.339 34 Q HN 0.443 nan 8.270 nan 0.000 0.447 35 A N 1.525 124.440 122.820 0.159 0.000 2.384 35 A HA 0.868 5.188 4.320 -0.000 0.000 0.312 35 A C -0.619 177.064 177.584 0.165 0.000 1.113 35 A CA -0.291 51.826 52.037 0.134 0.000 0.779 35 A CB 1.925 20.963 19.000 0.063 0.000 1.307 35 A HN 0.909 nan 8.150 nan 0.000 0.436 36 T N -1.162 113.462 114.554 0.117 0.000 2.900 36 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 36 T C -0.765 173.951 174.700 0.026 0.000 1.044 36 T CA -0.458 61.673 62.100 0.052 0.000 0.995 36 T CB 0.931 69.841 68.868 0.070 0.000 1.072 36 T HN 0.539 nan 8.240 nan 0.000 0.473 37 I N 2.935 123.518 120.570 0.022 0.000 2.569 37 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 37 I C 0.338 176.529 176.117 0.123 0.000 1.088 37 I CA -1.146 60.217 61.300 0.105 0.000 1.047 37 I CB 2.464 40.570 38.000 0.176 0.000 1.237 37 I HN 0.535 nan 8.210 nan 0.000 0.421 38 M N 3.367 123.029 119.600 0.104 0.000 2.568 38 M HA 0.209 4.689 4.480 -0.000 0.000 0.226 38 M C 0.924 177.318 176.300 0.157 0.000 1.148 38 M CA -0.140 55.207 55.300 0.079 0.000 1.007 38 M CB -1.133 31.499 32.600 0.054 0.000 1.651 38 M HN 0.858 nan 8.290 nan 0.000 0.488 39 G N 2.965 111.941 108.800 0.294 0.000 2.675 39 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.196 39 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.196 39 G C -2.695 172.358 174.900 0.256 0.000 0.679 39 G CA -0.992 44.344 45.100 0.395 0.000 0.886 39 G HN 0.202 nan 8.290 nan 0.000 0.320 40 P HA -0.032 nan 4.420 nan 0.000 0.268 40 P C 0.818 178.214 177.300 0.158 0.000 1.189 40 P CA 0.158 63.357 63.100 0.165 0.000 0.771 40 P CB 0.386 32.185 31.700 0.165 0.000 0.822 41 N N 0.452 119.221 118.700 0.115 0.000 2.412 41 N HA -0.056 4.683 4.740 -0.000 0.000 0.184 41 N C 0.632 176.194 175.510 0.087 0.000 1.101 41 N CA 0.586 53.691 53.050 0.093 0.000 0.881 41 N CB -0.281 38.248 38.487 0.069 0.000 0.969 41 N HN 0.402 nan 8.380 nan 0.000 0.459 42 D N -0.120 120.341 120.400 0.101 0.000 2.427 42 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 42 D C -0.485 175.890 176.300 0.126 0.000 1.157 42 D CA -0.239 53.819 54.000 0.096 0.000 0.828 42 D CB -0.089 40.765 40.800 0.090 0.000 0.974 42 D HN 0.171 nan 8.370 nan 0.000 0.498 43 S N -1.688 114.098 115.700 0.144 0.000 2.661 43 S HA 0.615 5.085 4.470 -0.000 0.000 0.285 43 S C -2.438 172.190 174.600 0.046 0.000 1.138 43 S CA -1.103 57.202 58.200 0.176 0.000 0.855 43 S CB 2.072 65.500 63.200 0.381 0.000 1.136 43 S HN -0.240 nan 8.310 nan 0.000 0.484 44 P HA 0.164 nan 4.420 nan 0.000 0.245 44 P C -0.081 177.020 177.300 -0.331 0.000 1.212 44 P CA 0.576 63.473 63.100 -0.338 0.000 0.774 44 P CB -0.344 30.998 31.700 -0.596 0.000 0.999 45 Y N -1.097 119.286 120.300 0.138 0.000 2.457 45 Y HA 0.190 4.740 4.550 -0.000 0.000 0.263 45 Y C 1.270 177.323 175.900 0.254 0.000 1.164 45 Y CA -0.588 57.671 58.100 0.265 0.000 1.274 45 Y CB -0.776 37.849 38.460 0.274 0.000 1.097 45 Y HN -0.038 nan 8.280 nan 0.000 0.523 46 Q N 1.006 120.954 119.800 0.248 0.000 2.398 46 Q HA 0.161 4.501 4.340 -0.000 0.000 0.329 46 Q C 1.251 177.330 176.000 0.132 0.000 1.079 46 Q CA 1.564 57.470 55.803 0.171 0.000 1.041 46 Q CB 0.062 28.861 28.738 0.102 0.000 1.084 46 Q HN 0.731 nan 8.270 nan 0.000 0.386 47 G N 2.549 111.413 108.800 0.106 0.000 2.490 47 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 47 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 47 G C 0.369 175.262 174.900 -0.013 0.000 1.151 47 G CA -0.269 44.857 45.100 0.045 0.000 0.684 47 G HN 1.029 nan 8.290 nan 0.000 0.518 48 G N 0.368 109.154 108.800 -0.024 0.000 2.491 48 G HA2 0.596 4.555 3.960 -0.000 0.000 0.242 48 G HA3 0.596 4.555 3.960 -0.000 0.000 0.242 48 G C 0.257 174.812 174.900 -0.575 0.000 1.266 48 G CA 0.692 45.604 45.100 -0.313 0.000 0.844 48 G HN 1.697 nan 8.290 nan 0.000 0.571 49 V N 0.193 119.704 119.914 -0.672 0.000 2.370 49 V HA 0.744 4.864 4.120 -0.000 0.000 0.283 49 V C -0.945 174.626 176.094 -0.872 0.000 1.023 49 V CA -1.311 60.614 62.300 -0.626 0.000 0.857 49 V CB 0.607 32.157 31.823 -0.455 0.000 0.985 49 V HN 0.405 nan 8.190 nan 0.000 0.443 50 F N 5.231 125.039 119.950 -0.237 0.000 2.426 50 F HA 0.727 5.254 4.527 -0.000 0.000 0.348 50 F C -0.144 175.559 175.800 -0.162 0.000 1.124 50 F CA -0.793 57.165 58.000 -0.070 0.000 1.008 50 F CB 1.385 40.557 39.000 0.285 0.000 1.139 50 F HN 0.403 nan 8.300 nan 0.000 0.452 51 F N 3.457 123.585 119.950 0.296 0.000 2.379 51 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 51 F C -0.237 175.599 175.800 0.060 0.000 1.096 51 F CA -0.715 57.370 58.000 0.140 0.000 1.105 51 F CB 0.923 39.989 39.000 0.109 0.000 1.189 51 F HN 0.150 nan 8.300 nan 0.000 0.515 52 L N 0.821 122.135 121.223 0.152 0.000 2.309 52 L HA 0.699 5.038 4.340 -0.000 0.000 0.261 52 L C -0.225 176.674 176.870 0.048 0.000 1.021 52 L CA -0.656 54.155 54.840 -0.048 0.000 0.823 52 L CB 2.492 44.385 42.059 -0.277 0.000 1.366 52 L HN 0.663 nan 8.230 nan 0.000 0.423 53 T N -0.998 113.563 114.554 0.012 0.000 2.812 53 T HA 0.783 5.133 4.350 -0.000 0.000 0.282 53 T C -0.542 174.104 174.700 -0.090 0.000 0.990 53 T CA -0.370 61.751 62.100 0.035 0.000 0.960 53 T CB 0.627 69.574 68.868 0.132 0.000 0.948 53 T HN 0.336 nan 8.240 nan 0.000 0.438 54 I N 3.338 123.791 120.570 -0.194 0.000 2.355 54 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 54 I C -0.534 175.167 176.117 -0.693 0.000 0.999 54 I CA -0.885 60.147 61.300 -0.447 0.000 1.163 54 I CB 0.928 38.599 38.000 -0.548 0.000 1.316 54 I HN 0.696 nan 8.210 nan 0.000 0.454 55 H N 5.879 124.599 119.070 -0.584 0.000 2.595 55 H HA 0.407 4.962 4.556 -0.000 0.000 0.313 55 H C -0.911 174.114 175.328 -0.504 0.000 1.023 55 H CA -0.317 55.458 56.048 -0.456 0.000 1.218 55 H CB 0.770 30.335 29.762 -0.328 0.000 1.403 55 H HN 0.327 nan 8.280 nan 0.000 0.477 56 F N 4.633 124.446 119.950 -0.228 0.000 2.438 56 F HA 0.247 4.774 4.527 -0.000 0.000 0.356 56 F C -1.714 174.081 175.800 -0.008 0.000 1.099 56 F CA -2.282 55.516 58.000 -0.337 0.000 1.185 56 F CB 0.350 38.953 39.000 -0.661 0.000 1.115 56 F HN 0.434 nan 8.300 nan 0.000 0.526 57 P HA -0.039 nan 4.420 nan 0.000 0.268 57 P C 0.842 178.339 177.300 0.328 0.000 1.208 57 P CA 0.075 63.280 63.100 0.175 0.000 0.777 57 P CB 0.650 32.423 31.700 0.122 0.000 0.875 58 T N -0.510 114.191 114.554 0.245 0.000 3.072 58 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 58 T C 0.473 175.309 174.700 0.226 0.000 1.127 58 T CA 1.193 63.453 62.100 0.267 0.000 1.107 58 T CB -0.667 68.237 68.868 0.060 0.000 0.910 58 T HN 0.269 nan 8.240 nan 0.000 0.513 59 D N 0.095 120.608 120.400 0.188 0.000 2.342 59 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 59 D C -0.114 176.365 176.300 0.299 0.000 1.101 59 D CA -0.262 53.835 54.000 0.162 0.000 0.837 59 D CB -0.353 40.506 40.800 0.099 0.000 0.938 59 D HN 0.467 nan 8.370 nan 0.000 0.508 60 Y N 2.646 123.057 120.300 0.184 0.000 2.597 60 Y HA 0.098 4.648 4.550 -0.000 0.000 0.336 60 Y C -1.420 174.635 175.900 0.259 0.000 1.216 60 Y CA -1.448 56.764 58.100 0.187 0.000 1.463 60 Y CB 0.962 39.480 38.460 0.098 0.000 1.303 60 Y HN -0.062 nan 8.280 nan 0.000 0.576 61 P HA 0.040 nan 4.420 nan 0.000 0.258 61 P C 0.559 177.876 177.300 0.028 0.000 1.416 61 P CA 0.495 63.178 63.100 -0.695 0.000 0.927 61 P CB -0.259 30.979 31.700 -0.771 0.000 1.444 62 F N 0.906 120.891 119.950 0.059 0.000 2.325 62 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 62 F C 1.367 177.288 175.800 0.202 0.000 1.090 62 F CA 0.975 59.055 58.000 0.134 0.000 1.392 62 F CB 0.030 39.069 39.000 0.065 0.000 1.053 62 F HN -0.185 nan 8.300 nan 0.000 0.521 63 K N 0.937 121.510 120.400 0.288 0.000 2.270 63 K HA 0.284 4.604 4.320 -0.000 0.000 0.255 63 K C -2.538 173.910 176.600 -0.253 0.000 0.936 63 K CA -2.256 54.075 56.287 0.074 0.000 0.809 63 K CB 1.584 34.125 32.500 0.069 0.000 1.131 63 K HN -0.297 nan 8.250 nan 0.000 0.427 64 P HA 0.021 nan 4.420 nan 0.000 0.267 64 P C -2.613 174.284 177.300 -0.671 0.000 1.200 64 P CA -1.048 61.228 63.100 -1.374 0.000 0.772 64 P CB -0.201 30.978 31.700 -0.867 0.000 0.855 65 P HA 0.213 nan 4.420 nan 0.000 0.281 65 P C -0.402 176.631 177.300 -0.446 0.000 1.252 65 P CA -0.204 62.559 63.100 -0.562 0.000 0.778 65 P CB 0.668 31.896 31.700 -0.787 0.000 0.895 66 K N 1.780 121.973 120.400 -0.346 0.000 2.349 66 K HA 0.384 4.704 4.320 -0.000 0.000 0.288 66 K C -0.116 176.335 176.600 -0.249 0.000 1.058 66 K CA -0.338 55.802 56.287 -0.245 0.000 0.953 66 K CB 0.695 33.087 32.500 -0.180 0.000 0.997 66 K HN 0.278 nan 8.250 nan 0.000 0.477 67 V N 1.176 120.966 119.914 -0.206 0.000 2.971 67 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 67 V C -1.772 174.243 176.094 -0.131 0.000 1.130 67 V CA -0.366 61.820 62.300 -0.190 0.000 0.964 67 V CB 1.937 33.615 31.823 -0.242 0.000 1.029 67 V HN 0.917 nan 8.190 nan 0.000 0.427 68 A N 4.386 127.137 122.820 -0.115 0.000 2.601 68 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 68 A C -1.422 176.130 177.584 -0.054 0.000 1.075 68 A CA -0.608 51.400 52.037 -0.050 0.000 0.671 68 A CB 1.060 20.066 19.000 0.010 0.000 1.277 68 A HN 0.902 nan 8.150 nan 0.000 0.417 69 F N 0.956 120.909 119.950 0.005 0.000 2.459 69 F HA 0.343 4.870 4.527 -0.000 0.000 0.346 69 F C 2.077 177.926 175.800 0.082 0.000 1.128 69 F CA 1.353 59.382 58.000 0.050 0.000 1.268 69 F CB 1.556 40.568 39.000 0.020 0.000 1.161 69 F HN 0.717 nan 8.300 nan 0.000 0.583 70 T N -2.847 111.900 114.554 0.321 0.000 3.033 70 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 70 T C 0.737 175.605 174.700 0.280 0.000 1.040 70 T CA 0.156 62.409 62.100 0.254 0.000 1.133 70 T CB -0.340 68.662 68.868 0.225 0.000 0.895 70 T HN 0.419 nan 8.240 nan 0.000 0.465 71 T N 3.836 118.632 114.554 0.404 0.000 2.851 71 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 71 T C 0.249 175.103 174.700 0.257 0.000 0.977 71 T CA -0.658 61.662 62.100 0.368 0.000 1.126 71 T CB 0.612 69.771 68.868 0.484 0.000 0.916 71 T HN 0.094 nan 8.240 nan 0.000 0.529 72 R N 2.266 122.818 120.500 0.087 0.000 2.679 72 R HA 0.441 4.781 4.340 -0.000 0.000 0.268 72 R C -0.088 176.313 176.300 0.169 0.000 1.044 72 R CA -0.249 55.818 56.100 -0.055 0.000 1.105 72 R CB -0.050 29.868 30.300 -0.637 0.000 0.989 72 R HN 0.716 nan 8.270 nan 0.000 0.447 73 I N 1.447 122.139 120.570 0.203 0.000 2.753 73 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 73 I C -1.575 174.675 176.117 0.221 0.000 1.425 73 I CA -0.949 60.478 61.300 0.212 0.000 1.039 73 I CB 1.728 39.452 38.000 -0.460 0.000 1.349 73 I HN 0.514 nan 8.210 nan 0.000 0.430 74 Y N 7.851 128.217 120.300 0.111 0.000 2.504 74 Y HA 0.457 5.007 4.550 -0.000 0.000 0.351 74 Y C -0.674 175.260 175.900 0.056 0.000 0.988 74 Y CA 0.502 58.406 58.100 -0.327 0.000 1.239 74 Y CB -0.006 37.943 38.460 -0.851 0.000 1.128 74 Y HN 0.473 nan 8.280 nan 0.000 0.525 75 H N 6.783 125.626 119.070 -0.379 0.000 3.094 75 H HA 0.223 4.778 4.556 -0.000 0.000 0.346 75 H C -2.589 172.576 175.328 -0.272 0.000 1.238 75 H CA -1.750 54.203 56.048 -0.158 0.000 1.209 75 H CB 2.827 32.471 29.762 -0.196 0.000 1.911 75 H HN 0.295 nan 8.280 nan 0.000 0.540 76 P HA 0.061 nan 4.420 nan 0.000 0.229 76 P C 0.060 177.314 177.300 -0.077 0.000 1.160 76 P CA 1.075 64.009 63.100 -0.277 0.000 0.777 76 P CB 0.365 31.810 31.700 -0.426 0.000 0.814 77 N N -1.169 117.658 118.700 0.212 0.000 2.204 77 N HA 0.232 4.972 4.740 -0.000 0.000 0.219 77 N C -0.235 175.291 175.510 0.027 0.000 1.151 77 N CA -0.067 53.055 53.050 0.119 0.000 0.867 77 N CB 0.428 38.999 38.487 0.139 0.000 1.043 77 N HN 0.093 nan 8.380 nan 0.000 0.516 78 I N 1.179 121.749 120.570 0.000 0.000 2.478 78 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 78 I C -0.998 175.080 176.117 -0.064 0.000 1.042 78 I CA -1.129 60.117 61.300 -0.090 0.000 1.067 78 I CB 1.489 39.313 38.000 -0.294 0.000 1.233 78 I HN 0.051 nan 8.210 nan 0.000 0.431 79 N N 3.053 121.738 118.700 -0.025 0.000 2.518 79 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 79 N C 0.830 176.355 175.510 0.025 0.000 1.230 79 N CA -0.573 52.476 53.050 -0.002 0.000 0.941 79 N CB 0.801 39.289 38.487 0.002 0.000 1.219 79 N HN 0.534 nan 8.380 nan 0.000 0.560 80 S N -0.147 115.581 115.700 0.046 0.000 2.407 80 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 80 S C 1.097 175.721 174.600 0.040 0.000 1.036 80 S CA 1.247 59.480 58.200 0.055 0.000 1.013 80 S CB -0.713 62.522 63.200 0.058 0.000 0.820 80 S HN 0.629 nan 8.310 nan 0.000 0.476 81 N N 1.978 120.700 118.700 0.035 0.000 2.142 81 N HA 0.160 4.900 4.740 -0.000 0.000 0.186 81 N C 1.579 177.123 175.510 0.057 0.000 1.023 81 N CA 1.362 54.433 53.050 0.035 0.000 0.852 81 N CB -0.767 37.733 38.487 0.021 0.000 0.998 81 N HN 0.726 nan 8.380 nan 0.000 0.424 82 G N -1.311 107.531 108.800 0.070 0.000 2.273 82 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.162 82 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.162 82 G C -0.311 174.672 174.900 0.138 0.000 1.006 82 G CA -0.047 45.135 45.100 0.137 0.000 0.704 82 G HN 0.267 nan 8.290 nan 0.000 0.487 83 S N 0.602 116.342 115.700 0.066 0.000 2.560 83 S HA 0.541 5.011 4.470 -0.000 0.000 0.284 83 S C 0.485 175.115 174.600 0.050 0.000 1.327 83 S CA 0.315 58.539 58.200 0.040 0.000 1.055 83 S CB 0.986 64.192 63.200 0.010 0.000 0.868 83 S HN 0.414 nan 8.310 nan 0.000 0.506 84 I N 1.197 121.789 120.570 0.037 0.000 2.530 84 I HA 0.310 4.480 4.170 -0.000 0.000 0.297 84 I C -0.346 175.769 176.117 -0.004 0.000 1.011 84 I CA -0.591 60.726 61.300 0.027 0.000 1.107 84 I CB 1.705 39.730 38.000 0.043 0.000 1.285 84 I HN 0.544 nan 8.210 nan 0.000 0.436 85 C N 7.576 126.868 119.300 -0.012 0.000 2.185 85 C HA 0.551 5.011 4.460 -0.000 0.000 0.357 85 C C -0.221 174.764 174.990 -0.009 0.000 1.053 85 C CA -0.326 58.686 59.018 -0.011 0.000 1.552 85 C CB -1.539 26.194 27.740 -0.012 0.000 1.679 85 C HN 0.552 nan 8.230 nan 0.000 0.453 86 L N 4.500 125.721 121.223 -0.004 0.000 2.376 86 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 86 L C 0.680 177.562 176.870 0.020 0.000 0.987 86 L CA -0.382 54.462 54.840 0.007 0.000 0.828 86 L CB 1.748 43.814 42.059 0.011 0.000 1.249 86 L HN 0.402 nan 8.230 nan 0.000 0.409 87 D N 2.112 122.526 120.400 0.023 0.000 2.149 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 87 D C 1.927 178.268 176.300 0.067 0.000 0.990 87 D CA 1.457 55.477 54.000 0.034 0.000 0.839 87 D CB 0.261 41.075 40.800 0.023 0.000 0.948 87 D HN 0.452 nan 8.370 nan 0.000 0.460 88 I N 0.345 120.961 120.570 0.077 0.000 2.399 88 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 88 I C 2.184 178.438 176.117 0.228 0.000 1.146 88 I CA 0.954 62.338 61.300 0.140 0.000 1.412 88 I CB -0.219 37.852 38.000 0.119 0.000 1.076 88 I HN 0.037 nan 8.210 nan 0.000 0.432 89 L N -1.278 120.014 121.223 0.116 0.000 2.585 89 L HA 0.111 4.451 4.340 -0.000 0.000 0.226 89 L C 1.750 178.625 176.870 0.008 0.000 1.113 89 L CA 0.011 54.876 54.840 0.042 0.000 0.876 89 L CB -0.115 41.927 42.059 -0.027 0.000 1.072 89 L HN 0.120 nan 8.230 nan 0.000 0.468 90 R N -0.576 119.954 120.500 0.051 0.000 3.310 90 R HA 0.345 4.684 4.340 -0.000 0.000 0.214 90 R C 0.193 176.544 176.300 0.085 0.000 1.680 90 R CA -0.618 55.504 56.100 0.037 0.000 0.927 90 R CB 0.057 30.367 30.300 0.017 0.000 2.186 90 R HN -0.225 nan 8.270 nan 0.000 0.538 91 S N 2.179 117.915 115.700 0.060 0.000 2.898 91 S HA 0.010 4.480 4.470 -0.000 0.000 0.324 91 S C 0.486 175.128 174.600 0.069 0.000 1.171 91 S CA 0.668 58.909 58.200 0.068 0.000 1.288 91 S CB -0.109 63.116 63.200 0.041 0.000 1.490 91 S HN 0.409 nan 8.310 nan 0.000 0.570 92 Q N 1.079 120.941 119.800 0.104 0.000 1.232 92 Q HA -0.007 4.333 4.340 -0.000 0.000 0.121 92 Q C -0.959 175.102 176.000 0.102 0.000 0.710 92 Q CA -0.255 55.592 55.803 0.073 0.000 0.591 92 Q CB -0.543 28.229 28.738 0.056 0.000 1.055 92 Q HN 0.781 nan 8.270 nan 0.000 0.316 93 W N 1.906 123.192 121.300 -0.025 0.000 2.287 93 W HA 0.705 5.365 4.660 -0.000 0.000 0.313 93 W C -0.742 175.745 176.519 -0.053 0.000 1.267 93 W CA 0.226 57.552 57.345 -0.032 0.000 1.201 93 W CB 1.134 30.582 29.460 -0.020 0.000 1.196 93 W HN 0.152 nan 8.180 nan 0.000 0.536 94 S N 6.380 121.537 115.700 -0.905 0.000 2.501 94 S HA 0.420 4.889 4.470 -0.000 0.000 0.301 94 S C -1.599 172.231 174.600 -1.284 0.000 1.096 94 S CA -1.669 56.038 58.200 -0.822 0.000 1.063 94 S CB 2.010 64.921 63.200 -0.483 0.000 1.042 94 S HN 0.350 nan 8.310 nan 0.000 0.494 95 P HA 0.003 nan 4.420 nan 0.000 0.223 95 P C 0.923 177.867 177.300 -0.595 0.000 1.144 95 P CA 0.947 63.651 63.100 -0.659 0.000 0.783 95 P CB 0.046 31.360 31.700 -0.644 0.000 0.771 96 A N -1.053 121.443 122.820 -0.541 0.000 2.014 96 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 96 A C 1.117 178.463 177.584 -0.397 0.000 1.163 96 A CA 0.419 52.228 52.037 -0.380 0.000 0.652 96 A CB -1.109 17.718 19.000 -0.288 0.000 0.808 96 A HN 0.130 nan 8.150 nan 0.000 0.449 97 L N 1.076 121.907 121.223 -0.653 0.000 2.483 97 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 97 L C 0.912 177.614 176.870 -0.279 0.000 1.213 97 L CA 0.276 54.775 54.840 -0.568 0.000 0.843 97 L CB 0.769 42.268 42.059 -0.933 0.000 1.107 97 L HN 0.463 nan 8.230 nan 0.000 0.487 98 T N -1.296 113.268 114.554 0.017 0.000 2.887 98 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 98 T C 1.186 176.046 174.700 0.266 0.000 1.087 98 T CA -0.930 61.294 62.100 0.207 0.000 1.009 98 T CB 1.346 70.283 68.868 0.116 0.000 1.203 98 T HN 0.234 nan 8.240 nan 0.000 0.518 99 I N 1.259 121.995 120.570 0.277 0.000 2.091 99 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 99 I C 2.858 179.067 176.117 0.153 0.000 1.061 99 I CA 1.822 63.235 61.300 0.187 0.000 1.317 99 I CB -1.647 36.450 38.000 0.161 0.000 1.031 99 I HN 0.909 nan 8.210 nan 0.000 0.401 100 S N 0.423 116.217 115.700 0.156 0.000 2.381 100 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 100 S C 2.018 176.671 174.600 0.089 0.000 1.052 100 S CA 1.924 60.195 58.200 0.119 0.000 1.068 100 S CB -0.121 63.142 63.200 0.105 0.000 0.918 100 S HN 0.419 nan 8.310 nan 0.000 0.448 101 K N 0.046 120.496 120.400 0.084 0.000 2.026 101 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 101 K C 2.082 178.723 176.600 0.068 0.000 1.048 101 K CA 1.535 57.858 56.287 0.060 0.000 0.929 101 K CB -0.475 32.047 32.500 0.036 0.000 0.713 101 K HN 0.256 nan 8.250 nan 0.000 0.439 102 V N 1.717 121.690 119.914 0.099 0.000 2.332 102 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 102 V C 2.203 178.322 176.094 0.042 0.000 1.055 102 V CA 1.562 63.913 62.300 0.086 0.000 1.038 102 V CB -0.446 31.440 31.823 0.104 0.000 0.651 102 V HN 0.181 nan 8.190 nan 0.000 0.450 103 L N -0.988 120.260 121.223 0.041 0.000 2.042 103 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 103 L C 2.245 179.131 176.870 0.027 0.000 1.076 103 L CA 1.711 56.564 54.840 0.023 0.000 0.749 103 L CB -0.958 41.127 42.059 0.042 0.000 0.893 103 L HN 0.222 nan 8.230 nan 0.000 0.432 104 L N -1.213 120.033 121.223 0.038 0.000 2.017 104 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 104 L C 2.739 179.627 176.870 0.030 0.000 1.073 104 L CA 1.787 56.649 54.840 0.036 0.000 0.745 104 L CB -1.523 40.558 42.059 0.037 0.000 0.894 104 L HN 0.277 nan 8.230 nan 0.000 0.432 105 S N -0.881 114.836 115.700 0.029 0.000 2.402 105 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 105 S C 2.040 176.648 174.600 0.013 0.000 1.030 105 S CA 1.142 59.356 58.200 0.023 0.000 1.003 105 S CB -0.199 63.019 63.200 0.030 0.000 0.813 105 S HN 0.353 nan 8.310 nan 0.000 0.477 106 I N 0.245 120.818 120.570 0.005 0.000 2.333 106 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 106 I C 2.378 178.490 176.117 -0.008 0.000 1.106 106 I CA 0.610 61.903 61.300 -0.012 0.000 1.411 106 I CB -0.321 37.661 38.000 -0.030 0.000 1.082 106 I HN 0.410 nan 8.210 nan 0.000 0.420 107 C N 0.450 119.760 119.300 0.016 0.000 2.432 107 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 107 C C 2.994 178.011 174.990 0.046 0.000 1.249 107 C CA 1.380 60.419 59.018 0.034 0.000 1.725 107 C CB -1.100 26.671 27.740 0.052 0.000 2.028 107 C HN 0.613 nan 8.230 nan 0.000 0.477 108 S N 0.279 116.005 115.700 0.044 0.000 2.723 108 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 108 S C 1.198 175.830 174.600 0.054 0.000 0.967 108 S CA 0.712 58.943 58.200 0.052 0.000 0.958 108 S CB -0.404 62.821 63.200 0.041 0.000 0.778 108 S HN 0.544 nan 8.310 nan 0.000 0.537 109 L N -0.051 121.198 121.223 0.043 0.000 2.547 109 L HA 0.502 4.842 4.340 -0.000 0.000 0.218 109 L C 1.788 178.739 176.870 0.135 0.000 1.048 109 L CA 0.858 55.729 54.840 0.051 0.000 0.859 109 L CB -0.366 41.681 42.059 -0.020 0.000 1.128 109 L HN 0.284 nan 8.230 nan 0.000 0.483 110 L N -0.730 120.522 121.223 0.047 0.000 2.265 110 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 110 L C 2.242 179.311 176.870 0.333 0.000 1.117 110 L CA 1.006 55.906 54.840 0.100 0.000 0.782 110 L CB -0.636 41.345 42.059 -0.131 0.000 0.914 110 L HN 0.412 nan 8.230 nan 0.000 0.441 111 C N -0.941 118.495 119.300 0.227 0.000 2.507 111 C HA 0.047 4.507 4.460 -0.000 0.000 0.280 111 C C 0.332 175.451 174.990 0.215 0.000 1.345 111 C CA -0.074 59.078 59.018 0.223 0.000 1.736 111 C CB -0.572 27.258 27.740 0.150 0.000 2.060 111 C HN 0.410 nan 8.230 nan 0.000 0.498 112 D N 0.004 120.504 120.400 0.167 0.000 2.575 112 D HA 0.380 5.020 4.640 -0.000 0.000 0.250 112 D C -2.887 173.437 176.300 0.040 0.000 1.279 112 D CA -0.863 53.206 54.000 0.116 0.000 0.925 112 D CB 1.108 41.960 40.800 0.086 0.000 1.261 112 D HN 0.067 nan 8.370 nan 0.000 0.567 113 P HA 0.361 nan 4.420 nan 0.000 0.285 113 P C -0.665 176.449 177.300 -0.311 0.000 1.269 113 P CA -0.817 62.141 63.100 -0.237 0.000 0.844 113 P CB 0.950 32.220 31.700 -0.716 0.000 1.094 114 N N 2.439 121.013 118.700 -0.210 0.000 2.511 114 N HA 0.240 4.980 4.740 -0.000 0.000 0.249 114 N C -2.211 173.170 175.510 -0.216 0.000 0.971 114 N CA -1.259 51.684 53.050 -0.177 0.000 0.938 114 N CB 1.416 39.851 38.487 -0.086 0.000 1.131 114 N HN 0.187 nan 8.380 nan 0.000 0.505 115 P HA 0.195 nan 4.420 nan 0.000 0.264 115 P C 0.118 177.336 177.300 -0.137 0.000 1.259 115 P CA 0.366 63.316 63.100 -0.250 0.000 0.841 115 P CB 0.806 32.329 31.700 -0.295 0.000 1.232 116 D N -1.129 119.210 120.400 -0.102 0.000 2.333 116 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 116 D C 0.325 176.590 176.300 -0.057 0.000 0.984 116 D CA 1.033 54.994 54.000 -0.065 0.000 0.873 116 D CB -0.022 40.749 40.800 -0.048 0.000 0.935 116 D HN -0.027 nan 8.370 nan 0.000 0.521 117 D N 0.273 120.634 120.400 -0.065 0.000 2.443 117 D HA 0.162 4.802 4.640 -0.000 0.000 0.281 117 D C -2.691 173.573 176.300 -0.060 0.000 1.210 117 D CA -1.626 52.343 54.000 -0.051 0.000 0.875 117 D CB 1.342 42.119 40.800 -0.038 0.000 1.125 117 D HN 0.042 nan 8.370 nan 0.000 0.503 118 P HA 0.216 nan 4.420 nan 0.000 0.293 118 P C 0.558 177.825 177.300 -0.055 0.000 1.291 118 P CA -0.672 62.380 63.100 -0.080 0.000 0.867 118 P CB 2.442 34.082 31.700 -0.099 0.000 1.074 119 L N 2.655 123.849 121.223 -0.050 0.000 2.307 119 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 119 L C 0.568 177.413 176.870 -0.042 0.000 1.099 119 L CA 1.134 55.953 54.840 -0.036 0.000 0.816 119 L CB 0.318 42.362 42.059 -0.024 0.000 0.952 119 L HN 0.128 nan 8.230 nan 0.000 0.455 120 V N 0.486 120.361 119.914 -0.065 0.000 2.380 120 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 120 V C -1.670 174.375 176.094 -0.081 0.000 1.011 120 V CA -0.965 61.293 62.300 -0.071 0.000 0.826 120 V CB 1.117 32.878 31.823 -0.103 0.000 1.040 120 V HN 0.015 nan 8.190 nan 0.000 0.441 121 P HA -0.162 nan 4.420 nan 0.000 0.214 121 P C 1.432 178.709 177.300 -0.039 0.000 1.163 121 P CA 1.336 64.409 63.100 -0.046 0.000 0.889 121 P CB 0.489 32.173 31.700 -0.025 0.000 0.790 122 E N -0.414 119.774 120.200 -0.020 0.000 2.068 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.207 122 E C 2.016 178.614 176.600 -0.004 0.000 1.032 122 E CA 1.410 57.812 56.400 0.004 0.000 0.839 122 E CB -1.231 28.487 29.700 0.031 0.000 0.758 122 E HN 0.283 nan 8.360 nan 0.000 0.457 123 I N 0.418 120.949 120.570 -0.065 0.000 2.226 123 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 123 I C 2.373 178.436 176.117 -0.090 0.000 1.100 123 I CA 0.996 62.227 61.300 -0.115 0.000 1.374 123 I CB -0.487 37.272 38.000 -0.402 0.000 1.057 123 I HN 0.111 nan 8.210 nan 0.000 0.413 124 A N 1.362 124.107 122.820 -0.125 0.000 1.948 124 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 124 A C 2.395 179.948 177.584 -0.051 0.000 1.177 124 A CA 1.789 53.747 52.037 -0.131 0.000 0.636 124 A CB -0.639 18.285 19.000 -0.126 0.000 0.815 124 A HN 0.398 nan 8.150 nan 0.000 0.449 125 R N -1.177 119.309 120.500 -0.023 0.000 2.092 125 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 125 R C 1.845 178.157 176.300 0.021 0.000 1.119 125 R CA 1.309 57.410 56.100 0.001 0.000 0.970 125 R CB -0.470 29.832 30.300 0.005 0.000 0.864 125 R HN 0.472 nan 8.270 nan 0.000 0.440 126 I N -0.004 120.592 120.570 0.044 0.000 2.252 126 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 126 I C 2.165 178.308 176.117 0.043 0.000 1.102 126 I CA 1.257 62.602 61.300 0.075 0.000 1.385 126 I CB -0.408 37.692 38.000 0.166 0.000 1.064 126 I HN 0.067 nan 8.210 nan 0.000 0.414 127 Y N 1.552 121.756 120.300 -0.160 0.000 2.097 127 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 127 Y C 2.522 178.311 175.900 -0.186 0.000 1.152 127 Y CA 1.946 59.848 58.100 -0.331 0.000 1.136 127 Y CB -0.172 37.950 38.460 -0.564 0.000 0.975 127 Y HN 0.023 nan 8.280 nan 0.000 0.498 128 K N -0.812 119.637 120.400 0.082 0.000 1.978 128 K HA -0.203 4.116 4.320 -0.000 0.000 0.214 128 K C 2.183 178.765 176.600 -0.029 0.000 1.049 128 K CA 2.497 58.806 56.287 0.036 0.000 0.939 128 K CB -0.676 31.842 32.500 0.030 0.000 0.721 128 K HN 0.531 nan 8.250 nan 0.000 0.441 129 T N -1.232 113.311 114.554 -0.019 0.000 2.732 129 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 129 T C 0.825 175.504 174.700 -0.035 0.000 1.040 129 T CA 1.088 63.176 62.100 -0.021 0.000 1.145 129 T CB 0.012 68.876 68.868 -0.005 0.000 0.866 129 T HN -0.025 nan 8.240 nan 0.000 0.427 130 D N 0.469 120.849 120.400 -0.034 0.000 2.378 130 D HA 0.341 4.981 4.640 -0.000 0.000 0.265 130 D C 1.003 177.277 176.300 -0.044 0.000 1.229 130 D CA -0.607 53.373 54.000 -0.032 0.000 0.914 130 D CB 0.845 41.643 40.800 -0.004 0.000 1.140 130 D HN -0.061 nan 8.370 nan 0.000 0.516 131 R N 1.550 121.985 120.500 -0.110 0.000 2.080 131 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 131 R C 0.835 177.121 176.300 -0.022 0.000 1.137 131 R CA 1.174 57.188 56.100 -0.144 0.000 0.943 131 R CB -0.268 29.899 30.300 -0.221 0.000 0.846 131 R HN 0.467 nan 8.270 nan 0.000 0.431 132 D N 0.796 121.175 120.400 -0.036 0.000 2.154 132 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 132 D C 1.795 178.084 176.300 -0.019 0.000 1.003 132 D CA 1.461 55.445 54.000 -0.028 0.000 0.849 132 D CB -0.230 40.552 40.800 -0.030 0.000 0.942 132 D HN 0.072 nan 8.370 nan 0.000 0.446 133 K N -0.223 120.176 120.400 -0.002 0.000 2.000 133 K HA -0.239 4.081 4.320 -0.000 0.000 0.218 133 K C 2.206 178.811 176.600 0.008 0.000 1.053 133 K CA 1.344 57.633 56.287 0.002 0.000 0.946 133 K CB -0.890 31.628 32.500 0.031 0.000 0.723 133 K HN 0.181 nan 8.250 nan 0.000 0.446 134 Y N 1.772 122.045 120.300 -0.044 0.000 1.993 134 Y HA -0.379 4.171 4.550 -0.000 0.000 0.267 134 Y C 1.827 177.695 175.900 -0.053 0.000 1.155 134 Y CA 2.478 60.589 58.100 0.017 0.000 1.105 134 Y CB -0.822 37.648 38.460 0.017 0.000 0.960 134 Y HN 0.254 nan 8.280 nan 0.000 0.486 135 N N 0.594 119.192 118.700 -0.170 0.000 2.060 135 N HA -0.275 4.465 4.740 -0.000 0.000 0.195 135 N C 2.105 177.441 175.510 -0.291 0.000 1.028 135 N CA 1.820 54.694 53.050 -0.294 0.000 0.861 135 N CB -0.731 37.694 38.487 -0.103 0.000 1.029 135 N HN 0.462 nan 8.380 nan 0.000 0.428 136 R N 1.125 121.511 120.500 -0.190 0.000 2.097 136 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 136 R C 2.297 178.466 176.300 -0.219 0.000 1.135 136 R CA 1.353 57.358 56.100 -0.160 0.000 0.934 136 R CB -0.482 29.754 30.300 -0.108 0.000 0.846 136 R HN 0.211 nan 8.270 nan 0.000 0.431 137 I N 0.771 121.147 120.570 -0.323 0.000 2.163 137 I HA -0.281 3.888 4.170 -0.000 0.000 0.243 137 I C 2.438 178.209 176.117 -0.576 0.000 1.085 137 I CA 1.541 62.531 61.300 -0.516 0.000 1.347 137 I CB -0.372 37.068 38.000 -0.933 0.000 1.044 137 I HN 0.223 nan 8.210 nan 0.000 0.408 138 S N 0.587 115.921 115.700 -0.609 0.000 2.374 138 S HA -0.219 4.250 4.470 -0.000 0.000 0.227 138 S C 2.030 176.512 174.600 -0.196 0.000 1.037 138 S CA 1.436 59.371 58.200 -0.443 0.000 1.024 138 S CB -0.371 62.318 63.200 -0.852 0.000 0.861 138 S HN 0.415 nan 8.310 nan 0.000 0.456 139 R N 0.940 121.316 120.500 -0.206 0.000 2.090 139 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 139 R C 2.313 178.635 176.300 0.037 0.000 1.110 139 R CA 1.124 57.185 56.100 -0.065 0.000 0.973 139 R CB -0.297 29.949 30.300 -0.090 0.000 0.869 139 R HN 0.532 nan 8.270 nan 0.000 0.440 140 E N -0.337 119.881 120.200 0.030 0.000 2.118 140 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 140 E C 1.537 178.265 176.600 0.214 0.000 0.992 140 E CA 1.216 57.673 56.400 0.096 0.000 0.804 140 E CB -0.051 29.706 29.700 0.095 0.000 0.741 140 E HN 0.390 nan 8.360 nan 0.000 0.458 141 W N 0.514 121.811 121.300 -0.005 0.000 2.480 141 W HA -0.008 4.652 4.660 0.000 0.000 0.299 141 W C 2.470 179.137 176.519 0.247 0.000 1.187 141 W CA 0.883 58.334 57.345 0.178 0.000 1.347 141 W CB -0.906 28.781 29.460 0.378 0.000 1.121 141 W HN -0.063 nan 8.180 nan 0.000 0.533 142 T N 0.602 115.453 114.554 0.495 0.000 2.822 142 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 142 T C 1.732 176.540 174.700 0.179 0.000 1.064 142 T CA 1.378 63.723 62.100 0.407 0.000 1.131 142 T CB -0.146 68.954 68.868 0.385 0.000 0.858 142 T HN 0.077 nan 8.240 nan 0.000 0.483 143 Q N 0.988 120.855 119.800 0.111 0.000 2.049 143 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 143 Q C 2.464 178.436 176.000 -0.047 0.000 0.971 143 Q CA 1.258 57.070 55.803 0.015 0.000 0.833 143 Q CB -0.170 28.564 28.738 -0.007 0.000 0.896 143 Q HN 0.695 nan 8.270 nan 0.000 0.434 144 K N -1.531 118.783 120.400 -0.144 0.000 2.284 144 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 144 K C 1.403 177.851 176.600 -0.255 0.000 1.048 144 K CA 0.595 56.713 56.287 -0.283 0.000 0.987 144 K CB -0.035 32.163 32.500 -0.503 0.000 0.800 144 K HN 0.037 nan 8.250 nan 0.000 0.486 145 Y N 1.157 121.466 120.300 0.015 0.000 2.343 145 Y HA 0.309 4.858 4.550 -0.000 0.000 0.294 145 Y C 2.041 177.964 175.900 0.037 0.000 1.122 145 Y CA 0.473 58.597 58.100 0.039 0.000 1.173 145 Y CB 0.199 38.716 38.460 0.096 0.000 1.077 145 Y HN 0.165 nan 8.280 nan 0.000 0.542 146 A N 0.350 123.255 122.820 0.142 0.000 2.545 146 A HA 0.578 4.898 4.320 -0.000 0.000 0.277 146 A C 0.211 177.718 177.584 -0.128 0.000 1.301 146 A CA -0.060 51.907 52.037 -0.115 0.000 0.935 146 A CB -0.795 17.883 19.000 -0.538 0.000 1.093 146 A HN 0.365 nan 8.150 nan 0.000 0.519 147 M N 0.000 119.580 119.600 -0.034 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 147 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411