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 2eho_1_K DATA FIRST_RESID 2 DATA SEQUENCE DAAEVEFLAE KELVTIIPNF SLDKIYLIGG DLGPFNPGLP VEVPLWLAIN DATA SEQUENCE LKQRQKCRLL PPEWXDVEKL EKXRDHERKE ETFTPXPSPY YXELTKLLLN DATA SEQUENCE HASDNIPKAD EIRTLVKDXW DTRIAKLRVS ADSFVRQQEA HAKLDNLTLX DATA SEQUENCE EINTSGTFLT QALNHXYKLR TNL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.039 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 A N 2.970 125.812 122.820 0.036 0.000 1.896 3 A HA -0.087 4.233 4.320 0.000 0.000 0.220 3 A C 2.271 179.879 177.584 0.040 0.000 1.206 3 A CA 3.110 55.168 52.037 0.035 0.000 0.647 3 A CB -1.336 17.672 19.000 0.013 0.000 0.828 3 A HN 0.989 nan 8.150 nan 0.000 0.455 4 A N -0.525 122.314 122.820 0.032 0.000 1.978 4 A HA -0.213 4.107 4.320 0.000 0.000 0.220 4 A C 1.896 179.527 177.584 0.078 0.000 1.170 4 A CA 1.807 53.870 52.037 0.044 0.000 0.636 4 A CB -0.592 18.425 19.000 0.028 0.000 0.810 4 A HN 0.728 nan 8.150 nan 0.000 0.448 5 E N -0.369 119.871 120.200 0.066 0.000 2.107 5 E HA -0.092 4.258 4.350 0.000 0.000 0.191 5 E C 1.965 178.661 176.600 0.161 0.000 0.982 5 E CA 1.120 57.575 56.400 0.092 0.000 0.809 5 E CB -0.329 29.392 29.700 0.035 0.000 0.756 5 E HN 0.423 nan 8.360 nan 0.000 0.459 6 V N 1.896 121.887 119.914 0.127 0.000 2.287 6 V HA -0.297 3.823 4.120 0.000 0.000 0.248 6 V C 2.475 178.638 176.094 0.114 0.000 1.053 6 V CA 2.248 64.643 62.300 0.158 0.000 1.027 6 V CB -0.569 31.346 31.823 0.152 0.000 0.646 6 V HN 0.322 nan 8.190 nan 0.000 0.447 7 E N -0.119 120.130 120.200 0.081 0.000 2.118 7 E HA -0.302 4.048 4.350 0.000 0.000 0.195 7 E C 2.090 178.691 176.600 0.003 0.000 0.992 7 E CA 1.756 58.171 56.400 0.025 0.000 0.804 7 E CB -0.311 29.411 29.700 0.036 0.000 0.741 7 E HN 0.562 nan 8.360 nan 0.000 0.458 8 F N 1.341 121.265 119.950 -0.043 0.000 2.091 8 F HA -0.234 4.293 4.527 0.000 0.000 0.299 8 F C 1.840 177.591 175.800 -0.081 0.000 1.103 8 F CA 1.659 59.627 58.000 -0.054 0.000 1.228 8 F CB -0.213 38.757 39.000 -0.050 0.000 0.984 8 F HN 0.030 nan 8.300 nan 0.000 0.477 9 L N -0.212 120.969 121.223 -0.070 0.000 2.056 9 L HA -0.175 4.165 4.340 0.000 0.000 0.207 9 L C 2.863 179.369 176.870 -0.607 0.000 1.078 9 L CA 1.075 55.778 54.840 -0.228 0.000 0.749 9 L CB -1.286 40.784 42.059 0.017 0.000 0.901 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 A N 0.306 122.685 122.820 -0.735 0.000 1.892 10 A HA -0.256 4.064 4.320 0.000 0.000 0.218 10 A C 2.023 179.348 177.584 -0.432 0.000 1.188 10 A CA 1.845 53.331 52.037 -0.919 0.000 0.631 10 A CB -0.605 18.166 19.000 -0.382 0.000 0.822 10 A HN 0.489 nan 8.150 nan 0.000 0.447 11 E N -0.310 119.734 120.200 -0.259 0.000 2.455 11 E HA -0.166 4.184 4.350 0.000 0.000 0.202 11 E C 1.553 178.152 176.600 -0.002 0.000 1.045 11 E CA 0.848 57.197 56.400 -0.085 0.000 0.872 11 E CB -0.116 29.564 29.700 -0.032 0.000 0.792 11 E HN 0.586 nan 8.360 nan 0.000 0.542 12 K N 0.733 121.051 120.400 -0.137 0.000 2.365 12 K HA -0.001 4.319 4.320 0.000 0.000 0.197 12 K C 0.484 177.064 176.600 -0.034 0.000 1.042 12 K CA 0.086 56.353 56.287 -0.033 0.000 0.987 12 K CB 0.233 32.678 32.500 -0.092 0.000 0.779 12 K HN -0.039 nan 8.250 nan 0.000 0.484 13 E N 1.399 121.556 120.200 -0.072 0.000 2.452 13 E HA -0.021 4.329 4.350 0.000 0.000 0.261 13 E C -0.685 175.908 176.600 -0.012 0.000 0.987 13 E CA -0.029 56.367 56.400 -0.005 0.000 0.926 13 E CB 0.365 30.084 29.700 0.032 0.000 0.934 13 E HN -0.111 nan 8.360 nan 0.000 0.452 14 L N 3.864 125.089 121.223 0.005 0.000 2.439 14 L HA 0.315 4.655 4.340 0.000 0.000 0.269 14 L C -0.251 176.609 176.870 -0.017 0.000 1.179 14 L CA 0.071 54.896 54.840 -0.026 0.000 0.828 14 L CB 1.016 43.065 42.059 -0.016 0.000 1.106 14 L HN 0.378 nan 8.230 nan 0.000 0.467 15 V N 1.068 120.950 119.914 -0.053 0.000 3.216 15 V HA 0.498 4.618 4.120 0.000 0.000 0.302 15 V C -0.475 175.575 176.094 -0.074 0.000 1.286 15 V CA -0.776 61.492 62.300 -0.053 0.000 1.048 15 V CB 2.742 34.533 31.823 -0.053 0.000 1.081 15 V HN 0.753 nan 8.190 nan 0.000 0.442 16 T N 3.540 118.050 114.554 -0.073 0.000 2.797 16 T HA 0.774 5.124 4.350 0.000 0.000 0.279 16 T C -0.607 174.047 174.700 -0.077 0.000 0.991 16 T CA -0.103 61.946 62.100 -0.085 0.000 0.979 16 T CB 0.932 69.752 68.868 -0.081 0.000 0.943 16 T HN 0.653 nan 8.240 nan 0.000 0.444 17 I N -0.129 120.392 120.570 -0.082 0.000 2.785 17 I HA 0.769 4.939 4.170 0.000 0.000 0.302 17 I C -1.402 174.670 176.117 -0.075 0.000 1.069 17 I CA -1.320 59.947 61.300 -0.056 0.000 1.045 17 I CB 1.652 39.643 38.000 -0.015 0.000 1.236 17 I HN 0.330 nan 8.210 nan 0.000 0.429 18 I N 5.173 125.708 120.570 -0.058 0.000 2.388 18 I HA 0.490 4.661 4.170 0.000 0.000 0.281 18 I C -2.324 173.747 176.117 -0.078 0.000 1.046 18 I CA -2.026 59.227 61.300 -0.079 0.000 1.187 18 I CB 0.825 38.786 38.000 -0.065 0.000 1.351 18 I HN 0.433 nan 8.210 nan 0.000 0.472 19 P HA 0.133 nan 4.420 nan 0.000 0.269 19 P C 0.010 177.185 177.300 -0.209 0.000 1.209 19 P CA -0.123 62.817 63.100 -0.267 0.000 0.776 19 P CB 0.401 31.718 31.700 -0.638 0.000 0.876 20 N N 1.460 120.106 118.700 -0.090 0.000 2.204 20 N HA 0.128 4.868 4.740 0.000 0.000 0.219 20 N C -0.294 175.247 175.510 0.051 0.000 1.151 20 N CA -0.446 52.601 53.050 -0.006 0.000 0.867 20 N CB 0.030 38.553 38.487 0.060 0.000 1.043 20 N HN 0.361 nan 8.380 nan 0.000 0.516 21 F N -0.927 119.037 119.950 0.023 0.000 2.664 21 F HA 0.719 5.246 4.527 0.000 0.000 0.329 21 F C -0.610 175.210 175.800 0.033 0.000 1.090 21 F CA -1.398 56.610 58.000 0.013 0.000 0.978 21 F CB 1.505 40.498 39.000 -0.010 0.000 1.378 21 F HN -0.210 nan 8.300 nan 0.000 0.495 22 S N 2.037 117.916 115.700 0.299 0.000 2.501 22 S HA 0.827 5.297 4.470 0.000 0.000 0.301 22 S C -1.618 173.195 174.600 0.356 0.000 1.096 22 S CA -0.555 57.755 58.200 0.184 0.000 1.063 22 S CB 1.172 64.437 63.200 0.108 0.000 1.042 22 S HN 0.820 nan 8.310 nan 0.000 0.494 23 L N 4.485 125.860 121.223 0.253 0.000 2.592 23 L HA 0.395 4.735 4.340 0.000 0.000 0.258 23 L C -1.120 175.850 176.870 0.167 0.000 0.926 23 L CA -0.483 54.472 54.840 0.192 0.000 0.885 23 L CB 2.046 44.208 42.059 0.172 0.000 1.380 23 L HN 0.973 nan 8.230 nan 0.000 0.415 24 D N 3.199 123.658 120.400 0.099 0.000 2.384 24 D HA 0.027 4.668 4.640 0.000 0.000 0.244 24 D C -0.122 176.232 176.300 0.090 0.000 1.251 24 D CA -0.504 53.551 54.000 0.092 0.000 0.961 24 D CB 1.101 41.941 40.800 0.067 0.000 1.116 24 D HN 0.431 nan 8.370 nan 0.000 0.484 25 K N 0.280 120.693 120.400 0.021 0.000 2.453 25 K HA 0.071 4.392 4.320 0.000 0.000 0.280 25 K C -0.219 176.228 176.600 -0.256 0.000 1.045 25 K CA -0.056 56.159 56.287 -0.120 0.000 1.059 25 K CB 0.032 32.359 32.500 -0.287 0.000 0.901 25 K HN 0.352 nan 8.250 nan 0.000 0.475 26 I N 5.767 126.253 120.570 -0.140 0.000 2.325 26 I HA 0.046 4.216 4.170 0.000 0.000 0.291 26 I C -0.542 175.455 176.117 -0.200 0.000 1.019 26 I CA -0.669 60.568 61.300 -0.105 0.000 1.302 26 I CB 0.536 38.545 38.000 0.015 0.000 1.401 26 I HN 0.545 nan 8.210 nan 0.000 0.485 27 Y N 6.807 127.154 120.300 0.078 0.000 2.821 27 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 27 Y C 0.313 176.258 175.900 0.075 0.000 1.251 27 Y CA -0.427 57.715 58.100 0.070 0.000 1.494 27 Y CB 0.005 38.497 38.460 0.054 0.000 1.493 27 Y HN 0.376 nan 8.280 nan 0.000 0.496 28 L N 3.105 124.436 121.223 0.180 0.000 2.439 28 L HA 0.025 4.366 4.340 0.000 0.000 0.269 28 L C 1.827 178.793 176.870 0.159 0.000 1.179 28 L CA -0.356 54.586 54.840 0.171 0.000 0.828 28 L CB 0.707 42.879 42.059 0.188 0.000 1.106 28 L HN 0.590 nan 8.230 nan 0.000 0.467 29 I N 0.168 120.819 120.570 0.134 0.000 2.399 29 I HA -0.115 4.056 4.170 0.000 0.000 0.254 29 I C 1.510 177.691 176.117 0.105 0.000 1.146 29 I CA 1.644 63.008 61.300 0.106 0.000 1.412 29 I CB -0.752 37.297 38.000 0.081 0.000 1.076 29 I HN 0.591 nan 8.210 nan 0.000 0.432 30 G N -0.006 108.867 108.800 0.122 0.000 3.591 30 G HA2 0.546 4.506 3.960 0.000 0.000 0.282 30 G HA3 0.546 4.506 3.960 0.000 0.000 0.282 30 G C 0.547 175.512 174.900 0.108 0.000 1.238 30 G CA 0.081 45.249 45.100 0.113 0.000 0.993 30 G HN 1.039 nan 8.290 nan 0.000 0.542 31 G N 0.311 109.179 108.800 0.114 0.000 2.617 31 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 31 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 31 G C -0.628 174.333 174.900 0.102 0.000 1.214 31 G CA -0.742 44.421 45.100 0.105 0.000 0.796 31 G HN 0.218 nan 8.290 nan 0.000 0.654 32 D N 0.039 120.493 120.400 0.090 0.000 2.363 32 D HA 0.393 5.033 4.640 0.000 0.000 0.240 32 D C 0.700 176.985 176.300 -0.025 0.000 1.236 32 D CA 0.173 54.175 54.000 0.002 0.000 0.927 32 D CB 1.063 41.824 40.800 -0.065 0.000 1.150 32 D HN 0.406 nan 8.370 nan 0.000 0.458 33 L N 0.897 122.089 121.223 -0.052 0.000 2.481 33 L HA 0.270 4.610 4.340 0.000 0.000 0.255 33 L C 0.808 177.656 176.870 -0.038 0.000 1.192 33 L CA -0.787 54.047 54.840 -0.011 0.000 0.924 33 L CB 1.263 43.407 42.059 0.141 0.000 1.179 33 L HN 0.440 nan 8.230 nan 0.000 0.491 34 G N 3.365 112.078 108.800 -0.145 0.000 2.472 34 G HA2 -0.091 3.869 3.960 0.000 0.000 0.232 34 G HA3 -0.091 3.869 3.960 0.000 0.000 0.232 34 G C -2.123 172.669 174.900 -0.180 0.000 1.029 34 G CA -0.546 44.455 45.100 -0.165 0.000 0.882 34 G HN 0.337 nan 8.290 nan 0.000 0.455 35 P HA -0.064 nan 4.420 nan 0.000 0.268 35 P C -0.583 176.726 177.300 0.016 0.000 1.189 35 P CA 0.700 63.864 63.100 0.108 0.000 0.771 35 P CB 0.270 31.993 31.700 0.038 0.000 0.822 36 F N 1.431 121.328 119.950 -0.089 0.000 2.402 36 F HA 0.342 4.869 4.527 0.000 0.000 0.355 36 F C 0.652 176.311 175.800 -0.235 0.000 1.123 36 F CA -0.801 57.083 58.000 -0.194 0.000 1.021 36 F CB 1.198 40.047 39.000 -0.252 0.000 1.160 36 F HN 0.146 nan 8.300 nan 0.000 0.451 37 N N 4.582 123.220 118.700 -0.103 0.000 2.321 37 N HA 0.385 5.125 4.740 0.000 0.000 0.299 37 N C -2.842 172.569 175.510 -0.165 0.000 1.048 37 N CA -1.844 51.142 53.050 -0.107 0.000 0.836 37 N CB 1.467 39.908 38.487 -0.076 0.000 1.269 37 N HN 0.205 nan 8.380 nan 0.000 0.486 38 P HA 0.053 nan 4.420 nan 0.000 0.266 38 P C 0.695 177.935 177.300 -0.100 0.000 1.195 38 P CA 0.587 63.603 63.100 -0.140 0.000 0.768 38 P CB 0.663 32.318 31.700 -0.076 0.000 0.838 39 G N 1.883 110.626 108.800 -0.096 0.000 2.212 39 G HA2 -0.233 3.728 3.960 0.000 0.000 0.266 39 G HA3 -0.233 3.728 3.960 0.000 0.000 0.266 39 G C -0.089 174.762 174.900 -0.082 0.000 0.978 39 G CA 0.051 45.107 45.100 -0.074 0.000 0.632 39 G HN 0.501 nan 8.290 nan 0.000 0.537 40 L N 0.788 121.947 121.223 -0.105 0.000 2.329 40 L HA 0.488 4.828 4.340 0.000 0.000 0.279 40 L C -2.276 174.511 176.870 -0.138 0.000 1.014 40 L CA -2.338 52.437 54.840 -0.109 0.000 0.814 40 L CB 1.979 43.972 42.059 -0.110 0.000 1.257 40 L HN -0.163 nan 8.230 nan 0.000 0.424 41 P HA 0.146 nan 4.420 nan 0.000 0.271 41 P C -1.154 176.031 177.300 -0.190 0.000 1.216 41 P CA -0.170 62.846 63.100 -0.139 0.000 0.771 41 P CB 1.005 32.642 31.700 -0.105 0.000 0.864 42 V N 0.895 120.673 119.914 -0.226 0.000 2.709 42 V HA 0.444 4.564 4.120 0.000 0.000 0.308 42 V C -0.072 175.880 176.094 -0.237 0.000 1.062 42 V CA -1.050 61.060 62.300 -0.317 0.000 0.901 42 V CB 1.861 33.335 31.823 -0.582 0.000 1.003 42 V HN 0.322 nan 8.190 nan 0.000 0.425 43 E N 1.887 121.958 120.200 -0.215 0.000 2.289 43 E HA 0.658 5.008 4.350 0.000 0.000 0.278 43 E C -1.022 175.478 176.600 -0.167 0.000 1.032 43 E CA 0.038 56.347 56.400 -0.152 0.000 0.854 43 E CB 1.535 31.166 29.700 -0.115 0.000 1.046 43 E HN 0.627 nan 8.360 nan 0.000 0.409 44 V N 5.774 125.601 119.914 -0.144 0.000 3.120 44 V HA 0.342 4.462 4.120 0.000 0.000 0.303 44 V C -2.466 173.500 176.094 -0.214 0.000 1.238 44 V CA -2.082 60.115 62.300 -0.171 0.000 1.008 44 V CB 2.474 34.212 31.823 -0.141 0.000 1.064 44 V HN 0.693 nan 8.190 nan 0.000 0.434 45 P HA 0.147 nan 4.420 nan 0.000 0.268 45 P C 0.990 178.021 177.300 -0.449 0.000 1.204 45 P CA 0.207 63.051 63.100 -0.427 0.000 0.768 45 P CB 0.575 31.824 31.700 -0.752 0.000 0.842 46 L N 4.301 125.398 121.223 -0.211 0.000 2.089 46 L HA -0.188 4.152 4.340 0.000 0.000 0.213 46 L C 1.936 178.778 176.870 -0.046 0.000 1.079 46 L CA 1.842 56.624 54.840 -0.096 0.000 0.758 46 L CB -0.516 41.532 42.059 -0.019 0.000 0.891 46 L HN 0.596 nan 8.230 nan 0.000 0.433 47 W N -0.601 120.667 121.300 -0.053 0.000 2.355 47 W HA -0.245 4.415 4.660 0.000 0.000 0.309 47 W C 2.062 178.573 176.519 -0.013 0.000 1.206 47 W CA 0.596 57.916 57.345 -0.042 0.000 1.284 47 W CB -1.302 28.112 29.460 -0.076 0.000 1.145 47 W HN 0.150 nan 8.180 nan 0.000 0.502 48 L N 1.911 122.830 121.223 -0.507 0.000 2.017 48 L HA -0.182 4.158 4.340 0.000 0.000 0.208 48 L C 2.961 179.749 176.870 -0.137 0.000 1.073 48 L CA 2.365 56.962 54.840 -0.406 0.000 0.745 48 L CB -0.881 40.688 42.059 -0.818 0.000 0.894 48 L HN 0.051 nan 8.230 nan 0.000 0.432 49 A N 0.312 123.041 122.820 -0.151 0.000 1.883 49 A HA -0.257 4.063 4.320 0.000 0.000 0.217 49 A C 2.075 179.662 177.584 0.005 0.000 1.186 49 A CA 2.074 54.083 52.037 -0.047 0.000 0.624 49 A CB -0.855 18.110 19.000 -0.058 0.000 0.822 49 A HN 0.517 nan 8.150 nan 0.000 0.444 50 I N -0.338 120.249 120.570 0.028 0.000 2.286 50 I HA -0.251 3.919 4.170 0.000 0.000 0.248 50 I C 2.413 178.537 176.117 0.012 0.000 1.115 50 I CA 1.557 62.889 61.300 0.053 0.000 1.392 50 I CB -0.486 37.581 38.000 0.110 0.000 1.065 50 I HN 0.454 nan 8.210 nan 0.000 0.418 51 N N 1.307 120.027 118.700 0.033 0.000 2.051 51 N HA -0.170 4.570 4.740 0.000 0.000 0.192 51 N C 1.744 177.254 175.510 -0.000 0.000 1.049 51 N CA 1.500 54.561 53.050 0.019 0.000 0.845 51 N CB -0.253 38.276 38.487 0.069 0.000 1.031 51 N HN -0.019 nan 8.380 nan 0.000 0.425 52 L N 1.000 122.231 121.223 0.013 0.000 2.103 52 L HA -0.198 4.142 4.340 0.000 0.000 0.215 52 L C 2.255 179.148 176.870 0.037 0.000 1.080 52 L CA 1.629 56.487 54.840 0.029 0.000 0.764 52 L CB -1.136 40.985 42.059 0.103 0.000 0.890 52 L HN 0.280 nan 8.230 nan 0.000 0.435 53 K N -0.283 120.136 120.400 0.031 0.000 2.002 53 K HA -0.163 4.157 4.320 0.000 0.000 0.209 53 K C 2.064 178.668 176.600 0.006 0.000 1.048 53 K CA 1.520 57.824 56.287 0.028 0.000 0.930 53 K CB -0.282 32.238 32.500 0.033 0.000 0.714 53 K HN 0.427 nan 8.250 nan 0.000 0.438 54 Q N -0.101 119.685 119.800 -0.024 0.000 2.181 54 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 54 Q C 1.928 177.910 176.000 -0.031 0.000 0.980 54 Q CA 1.415 57.190 55.803 -0.047 0.000 0.862 54 Q CB -0.140 28.539 28.738 -0.098 0.000 0.905 54 Q HN 0.280 nan 8.270 nan 0.000 0.429 55 R N 0.558 121.041 120.500 -0.027 0.000 2.323 55 R HA -0.017 4.323 4.340 0.000 0.000 0.198 55 R C 0.075 176.367 176.300 -0.014 0.000 0.988 55 R CA 0.224 56.305 56.100 -0.032 0.000 1.041 55 R CB 0.186 30.452 30.300 -0.057 0.000 0.926 55 R HN 0.304 nan 8.270 nan 0.000 0.476 56 Q N 0.147 119.952 119.800 0.008 0.000 2.478 56 Q HA -0.186 4.155 4.340 0.000 0.000 0.286 56 Q C -0.185 175.849 176.000 0.058 0.000 1.299 56 Q CA 0.655 56.474 55.803 0.027 0.000 0.826 56 Q CB -0.974 27.773 28.738 0.015 0.000 1.199 56 Q HN 0.210 nan 8.270 nan 0.000 0.451 57 K N -0.351 120.103 120.400 0.091 0.000 2.399 57 K HA 0.250 4.571 4.320 0.000 0.000 0.204 57 K C 0.722 177.517 176.600 0.326 0.000 1.023 57 K CA 0.947 57.365 56.287 0.219 0.000 1.127 57 K CB 0.742 33.296 32.500 0.090 0.000 0.856 57 K HN 0.642 nan 8.250 nan 0.000 0.514 58 C N -2.274 117.125 119.300 0.165 0.000 3.233 58 C HA 0.570 5.030 4.460 0.000 0.000 0.358 58 C C -1.571 173.450 174.990 0.051 0.000 1.461 58 C CA -1.260 57.822 59.018 0.106 0.000 1.180 58 C CB 1.691 29.509 27.740 0.129 0.000 1.604 58 C HN 0.257 nan 8.230 nan 0.000 0.437 59 R N 0.872 121.384 120.500 0.020 0.000 2.686 59 R HA 0.753 5.093 4.340 0.000 0.000 0.286 59 R C -1.422 174.871 176.300 -0.011 0.000 0.969 59 R CA -0.653 55.448 56.100 0.002 0.000 0.898 59 R CB 1.514 31.808 30.300 -0.010 0.000 1.183 59 R HN 0.776 nan 8.270 nan 0.000 0.456 60 L N 3.827 125.041 121.223 -0.015 0.000 2.343 60 L HA 0.478 4.818 4.340 0.000 0.000 0.275 60 L C -0.508 176.334 176.870 -0.047 0.000 1.056 60 L CA -0.892 53.930 54.840 -0.030 0.000 0.804 60 L CB 1.242 43.286 42.059 -0.026 0.000 1.203 60 L HN 0.495 nan 8.230 nan 0.000 0.440 61 L N 4.987 126.173 121.223 -0.062 0.000 2.319 61 L HA 0.494 4.834 4.340 0.000 0.000 0.281 61 L C -1.893 174.916 176.870 -0.103 0.000 1.005 61 L CA -1.559 53.236 54.840 -0.074 0.000 0.828 61 L CB 1.384 43.400 42.059 -0.071 0.000 1.227 61 L HN 0.384 nan 8.230 nan 0.000 0.415 62 P HA 0.182 nan 4.420 nan 0.000 0.269 62 P C -2.528 174.622 177.300 -0.250 0.000 1.209 62 P CA -0.945 62.037 63.100 -0.197 0.000 0.776 62 P CB -0.184 31.403 31.700 -0.188 0.000 0.876 63 P HA -0.041 nan 4.420 nan 0.000 0.268 63 P C 1.176 178.248 177.300 -0.380 0.000 1.208 63 P CA 0.066 62.904 63.100 -0.436 0.000 0.777 63 P CB 0.313 31.499 31.700 -0.858 0.000 0.875 64 E N 3.518 123.629 120.200 -0.149 0.000 2.273 64 E HA -0.148 4.202 4.350 0.000 0.000 0.198 64 E C 0.105 176.724 176.600 0.033 0.000 1.002 64 E CA 1.123 57.504 56.400 -0.032 0.000 0.828 64 E CB -0.134 29.597 29.700 0.052 0.000 0.747 64 E HN 0.577 nan 8.360 nan 0.000 0.491 68 V N 3.323 123.265 119.914 0.045 0.000 2.233 68 V HA -0.300 3.820 4.120 0.000 0.000 0.252 68 V C 2.255 178.380 176.094 0.051 0.000 1.063 68 V CA 2.672 65.002 62.300 0.050 0.000 1.032 68 V CB -0.676 31.167 31.823 0.034 0.000 0.645 68 V HN 0.792 nan 8.190 nan 0.000 0.446 69 E N -0.252 119.971 120.200 0.039 0.000 2.058 69 E HA -0.268 4.082 4.350 0.000 0.000 0.194 69 E C 2.290 178.917 176.600 0.044 0.000 0.997 69 E CA 1.703 58.124 56.400 0.035 0.000 0.801 69 E CB -0.109 29.607 29.700 0.025 0.000 0.746 69 E HN 0.580 nan 8.360 nan 0.000 0.450 70 K N -0.055 120.380 120.400 0.057 0.000 2.097 70 K HA -0.106 4.214 4.320 0.000 0.000 0.205 70 K C 2.238 178.888 176.600 0.083 0.000 1.050 70 K CA 0.999 57.328 56.287 0.071 0.000 0.938 70 K CB -0.053 32.506 32.500 0.098 0.000 0.718 70 K HN 0.216 nan 8.250 nan 0.000 0.442 71 L N 0.865 122.150 121.223 0.103 0.000 2.056 71 L HA -0.171 4.169 4.340 0.000 0.000 0.207 71 L C 2.230 179.143 176.870 0.071 0.000 1.078 71 L CA 1.283 56.188 54.840 0.107 0.000 0.749 71 L CB -0.366 41.778 42.059 0.141 0.000 0.901 71 L HN 0.216 nan 8.230 nan 0.000 0.433 72 E N 0.165 120.402 120.200 0.062 0.000 2.070 72 E HA -0.171 4.179 4.350 0.000 0.000 0.197 72 E C 0.893 177.519 176.600 0.043 0.000 1.004 72 E CA 1.050 57.479 56.400 0.048 0.000 0.805 72 E CB 0.040 29.765 29.700 0.040 0.000 0.744 72 E HN 0.388 nan 8.360 nan 0.000 0.451 76 D N 1.020 121.445 120.400 0.043 0.000 2.084 76 D HA -0.130 4.510 4.640 0.000 0.000 0.196 76 D C 1.506 177.846 176.300 0.067 0.000 0.985 76 D CA 1.915 55.942 54.000 0.044 0.000 0.826 76 D CB -0.503 40.324 40.800 0.046 0.000 0.978 76 D HN 0.321 nan 8.370 nan 0.000 0.456 77 H N 1.102 120.159 119.070 -0.021 0.000 2.357 77 H HA -0.164 4.392 4.556 0.000 0.000 0.296 77 H C 1.871 177.177 175.328 -0.036 0.000 1.108 77 H CA 2.267 58.298 56.048 -0.027 0.000 1.273 77 H CB -0.042 29.703 29.762 -0.028 0.000 1.367 77 H HN 0.013 nan 8.280 nan 0.000 0.498 78 E N 0.414 120.555 120.200 -0.097 0.000 2.077 78 E HA -0.127 4.223 4.350 0.000 0.000 0.193 78 E C 2.482 178.997 176.600 -0.142 0.000 0.989 78 E CA 1.180 57.480 56.400 -0.166 0.000 0.800 78 E CB -0.243 29.408 29.700 -0.082 0.000 0.746 78 E HN 0.390 nan 8.360 nan 0.000 0.452 79 R N 0.202 120.656 120.500 -0.078 0.000 2.152 79 R HA -0.122 4.218 4.340 0.000 0.000 0.232 79 R C 2.183 178.436 176.300 -0.078 0.000 1.117 79 R CA 1.341 57.402 56.100 -0.066 0.000 0.981 79 R CB -0.084 30.199 30.300 -0.028 0.000 0.870 79 R HN 0.121 nan 8.270 nan 0.000 0.451 80 K N 0.758 121.108 120.400 -0.082 0.000 1.974 80 K HA -0.065 4.255 4.320 0.000 0.000 0.211 80 K C 0.245 176.771 176.600 -0.123 0.000 1.039 80 K CA 0.592 56.837 56.287 -0.071 0.000 0.947 80 K CB -0.162 32.330 32.500 -0.014 0.000 0.735 80 K HN -0.031 nan 8.250 nan 0.000 0.441 81 E N 1.065 121.140 120.200 -0.209 0.000 2.556 81 E HA -0.190 4.160 4.350 0.000 0.000 0.273 81 E C 0.835 177.319 176.600 -0.193 0.000 1.123 81 E CA 0.732 57.001 56.400 -0.219 0.000 1.033 81 E CB 0.621 30.125 29.700 -0.328 0.000 1.025 81 E HN 0.418 nan 8.360 nan 0.000 0.465 82 E N 0.317 120.412 120.200 -0.174 0.000 2.127 82 E HA -0.047 4.303 4.350 0.000 0.000 0.191 82 E C 0.887 177.324 176.600 -0.271 0.000 0.964 82 E CA 0.423 56.715 56.400 -0.180 0.000 0.832 82 E CB 0.364 29.991 29.700 -0.121 0.000 0.790 82 E HN 0.422 nan 8.360 nan 0.000 0.465 83 T N -1.193 113.213 114.554 -0.246 0.000 2.852 83 T HA 0.295 4.645 4.350 0.000 0.000 0.281 83 T C -0.388 174.103 174.700 -0.349 0.000 0.993 83 T CA -0.655 61.268 62.100 -0.294 0.000 0.933 83 T CB 0.237 69.039 68.868 -0.110 0.000 1.187 83 T HN -0.039 nan 8.240 nan 0.000 0.559 84 F N 1.650 121.540 119.950 -0.100 0.000 2.396 84 F HA 0.387 4.914 4.527 0.000 0.000 0.343 84 F C 1.449 177.177 175.800 -0.120 0.000 1.104 84 F CA -0.725 57.205 58.000 -0.117 0.000 1.161 84 F CB 1.064 40.000 39.000 -0.106 0.000 1.146 84 F HN 0.588 nan 8.300 nan 0.000 0.522 85 T N 1.211 115.786 114.554 0.034 0.000 2.902 85 T HA 0.544 4.894 4.350 0.000 0.000 0.280 85 T C -2.441 172.257 174.700 -0.004 0.000 0.992 85 T CA -1.882 60.209 62.100 -0.015 0.000 1.015 85 T CB 1.502 70.330 68.868 -0.066 0.000 1.044 85 T HN 0.293 nan 8.240 nan 0.000 0.520 89 S N 0.451 115.811 115.700 -0.567 0.000 2.548 89 S HA 0.517 4.987 4.470 0.000 0.000 0.286 89 S C -2.445 172.102 174.600 -0.088 0.000 1.098 89 S CA -1.387 56.707 58.200 -0.177 0.000 0.930 89 S CB 1.804 65.030 63.200 0.043 0.000 1.070 89 S HN -0.116 nan 8.310 nan 0.000 0.480 90 P HA 0.079 nan 4.420 nan 0.000 0.242 90 P C -0.559 176.391 177.300 -0.583 0.000 1.197 90 P CA 0.650 63.560 63.100 -0.317 0.000 0.765 90 P CB -0.224 31.246 31.700 -0.383 0.000 0.936 91 Y N -1.061 119.276 120.300 0.061 0.000 2.685 91 Y HA 0.187 4.737 4.550 0.000 0.000 0.257 91 Y C 0.986 176.906 175.900 0.033 0.000 1.053 91 Y CA -1.674 56.442 58.100 0.028 0.000 1.106 91 Y CB -0.655 37.835 38.460 0.051 0.000 1.193 91 Y HN -0.112 nan 8.280 nan 0.000 0.602 95 L N 1.617 122.930 121.223 0.151 0.000 2.051 95 L HA -0.172 4.168 4.340 0.000 0.000 0.214 95 L C 1.974 178.910 176.870 0.110 0.000 1.076 95 L CA 2.549 57.489 54.840 0.166 0.000 0.758 95 L CB -1.564 40.704 42.059 0.349 0.000 0.890 95 L HN 0.325 nan 8.230 nan 0.000 0.433 96 T N -0.790 113.872 114.554 0.180 0.000 2.746 96 T HA -0.207 4.143 4.350 0.000 0.000 0.267 96 T C 2.011 176.714 174.700 0.003 0.000 1.039 96 T CA 1.343 63.510 62.100 0.111 0.000 1.142 96 T CB 0.018 69.007 68.868 0.201 0.000 0.866 96 T HN 0.252 nan 8.240 nan 0.000 0.444 97 K N 0.664 121.045 120.400 -0.032 0.000 2.001 97 K HA 0.014 4.334 4.320 0.000 0.000 0.208 97 K C 2.346 178.860 176.600 -0.143 0.000 1.048 97 K CA 0.982 57.213 56.287 -0.093 0.000 0.932 97 K CB -0.344 32.089 32.500 -0.111 0.000 0.715 97 K HN 0.274 nan 8.250 nan 0.000 0.437 98 L N 1.115 122.272 121.223 -0.110 0.000 1.970 98 L HA -0.252 4.088 4.340 0.000 0.000 0.212 98 L C 2.580 179.354 176.870 -0.160 0.000 1.071 98 L CA 1.355 56.108 54.840 -0.145 0.000 0.751 98 L CB -0.540 41.513 42.059 -0.009 0.000 0.889 98 L HN 0.261 nan 8.230 nan 0.000 0.432 99 L N -0.995 120.187 121.223 -0.069 0.000 2.042 99 L HA -0.266 4.074 4.340 0.000 0.000 0.210 99 L C 2.580 179.408 176.870 -0.071 0.000 1.076 99 L CA 0.936 55.744 54.840 -0.053 0.000 0.749 99 L CB -0.450 41.571 42.059 -0.064 0.000 0.893 99 L HN 0.234 nan 8.230 nan 0.000 0.432 100 L N -0.048 121.124 121.223 -0.086 0.000 1.994 100 L HA -0.203 4.137 4.340 0.000 0.000 0.208 100 L C 2.368 179.181 176.870 -0.095 0.000 1.071 100 L CA 1.695 56.490 54.840 -0.074 0.000 0.745 100 L CB -0.955 41.068 42.059 -0.060 0.000 0.892 100 L HN 0.273 nan 8.230 nan 0.000 0.431 101 N N -1.123 117.465 118.700 -0.187 0.000 2.120 101 N HA -0.162 4.578 4.740 0.000 0.000 0.188 101 N C 1.514 176.949 175.510 -0.124 0.000 1.024 101 N CA 1.269 54.182 53.050 -0.228 0.000 0.852 101 N CB -0.349 37.882 38.487 -0.427 0.000 1.003 101 N HN 0.450 nan 8.380 nan 0.000 0.424 102 H N -1.279 117.788 119.070 -0.006 0.000 2.586 102 H HA 0.548 5.104 4.556 0.000 0.000 0.273 102 H C 0.191 175.515 175.328 -0.007 0.000 0.997 102 H CA 0.035 56.081 56.048 -0.003 0.000 1.177 102 H CB 0.571 30.334 29.762 0.002 0.000 1.471 102 H HN 0.164 nan 8.280 nan 0.000 0.538 103 A N 0.279 123.139 122.820 0.066 0.000 2.683 103 A HA 0.157 4.477 4.320 0.000 0.000 0.207 103 A C 1.245 178.829 177.584 -0.000 0.000 0.945 103 A CA 0.115 52.171 52.037 0.032 0.000 1.233 103 A CB -0.399 18.616 19.000 0.025 0.000 1.227 103 A HN 0.165 nan 8.150 nan 0.000 0.470 104 S N 0.136 115.834 115.700 -0.004 0.000 2.507 104 S HA -0.126 4.344 4.470 0.000 0.000 0.235 104 S C 1.032 175.626 174.600 -0.011 0.000 0.988 104 S CA 1.291 59.483 58.200 -0.015 0.000 0.944 104 S CB -0.548 62.644 63.200 -0.014 0.000 0.762 104 S HN 0.708 nan 8.310 nan 0.000 0.526 105 D N 1.187 121.585 120.400 -0.003 0.000 2.355 105 D HA 0.008 4.648 4.640 0.000 0.000 0.218 105 D C 1.023 177.317 176.300 -0.009 0.000 1.004 105 D CA 0.410 54.408 54.000 -0.003 0.000 0.880 105 D CB -0.643 40.159 40.800 0.003 0.000 0.911 105 D HN 0.536 nan 8.370 nan 0.000 0.528 106 N N -0.435 118.256 118.700 -0.014 0.000 2.184 106 N HA 0.246 4.986 4.740 0.000 0.000 0.206 106 N C -0.479 175.009 175.510 -0.037 0.000 1.151 106 N CA -0.167 52.870 53.050 -0.023 0.000 0.878 106 N CB 1.087 39.561 38.487 -0.022 0.000 1.014 106 N HN 0.118 nan 8.380 nan 0.000 0.512 107 I N 2.866 123.414 120.570 -0.036 0.000 2.382 107 I HA 0.285 4.455 4.170 0.000 0.000 0.285 107 I C -2.222 173.874 176.117 -0.035 0.000 1.007 107 I CA -2.222 59.050 61.300 -0.047 0.000 1.142 107 I CB 1.675 39.641 38.000 -0.056 0.000 1.289 107 I HN -0.220 nan 8.210 nan 0.000 0.453 108 P HA -0.080 nan 4.420 nan 0.000 0.264 108 P C -0.313 176.976 177.300 -0.017 0.000 1.183 108 P CA -0.069 63.017 63.100 -0.023 0.000 0.763 108 P CB 0.322 32.008 31.700 -0.025 0.000 0.807 109 K N 0.973 121.367 120.400 -0.010 0.000 3.602 109 K HA -0.271 4.050 4.320 0.000 0.000 0.274 109 K C 0.865 177.464 176.600 -0.003 0.000 0.864 109 K CA 0.720 57.004 56.287 -0.004 0.000 0.682 109 K CB -2.320 30.180 32.500 0.001 0.000 1.576 109 K HN 0.451 nan 8.250 nan 0.000 0.447 110 A N 2.830 125.645 122.820 -0.008 0.000 1.859 110 A HA -0.325 3.995 4.320 0.000 0.000 0.218 110 A C 1.943 179.528 177.584 0.001 0.000 1.209 110 A CA 2.271 54.302 52.037 -0.009 0.000 0.639 110 A CB -0.764 18.228 19.000 -0.014 0.000 0.835 110 A HN 0.859 nan 8.150 nan 0.000 0.450 111 D N -0.767 119.634 120.400 0.001 0.000 2.276 111 D HA -0.268 4.372 4.640 0.000 0.000 0.200 111 D C 1.624 177.932 176.300 0.014 0.000 1.004 111 D CA 1.811 55.814 54.000 0.006 0.000 0.898 111 D CB -0.330 40.472 40.800 0.005 0.000 0.906 111 D HN 0.752 nan 8.370 nan 0.000 0.457 112 E N -0.652 119.558 120.200 0.016 0.000 2.276 112 E HA -0.025 4.325 4.350 0.000 0.000 0.193 112 E C 1.878 178.501 176.600 0.038 0.000 0.983 112 E CA -0.009 56.406 56.400 0.025 0.000 0.861 112 E CB 0.249 29.963 29.700 0.022 0.000 0.817 112 E HN 0.235 nan 8.360 nan 0.000 0.485 113 I N 1.152 121.743 120.570 0.036 0.000 2.315 113 I HA -0.222 3.948 4.170 0.000 0.000 0.248 113 I C 2.536 178.698 176.117 0.074 0.000 1.117 113 I CA 1.114 62.448 61.300 0.057 0.000 1.404 113 I CB -1.034 36.989 38.000 0.038 0.000 1.071 113 I HN 0.167 nan 8.210 nan 0.000 0.419 114 R N 0.808 121.337 120.500 0.049 0.000 2.083 114 R HA -0.168 4.173 4.340 0.000 0.000 0.237 114 R C 2.372 178.708 176.300 0.059 0.000 1.137 114 R CA 2.332 58.460 56.100 0.045 0.000 0.951 114 R CB -0.204 30.107 30.300 0.018 0.000 0.851 114 R HN 0.267 nan 8.270 nan 0.000 0.434 115 T N 1.496 116.082 114.554 0.053 0.000 2.684 115 T HA -0.142 4.208 4.350 0.000 0.000 0.267 115 T C 1.821 176.570 174.700 0.082 0.000 1.036 115 T CA 1.502 63.638 62.100 0.059 0.000 1.148 115 T CB -0.193 68.703 68.868 0.046 0.000 0.863 115 T HN 0.169 nan 8.240 nan 0.000 0.436 116 L N 0.661 121.936 121.223 0.086 0.000 2.042 116 L HA -0.111 4.229 4.340 0.000 0.000 0.210 116 L C 2.638 179.593 176.870 0.142 0.000 1.076 116 L CA 1.019 55.921 54.840 0.102 0.000 0.749 116 L CB -0.589 41.530 42.059 0.100 0.000 0.893 116 L HN 0.163 nan 8.230 nan 0.000 0.432 117 V N -0.302 119.715 119.914 0.173 0.000 2.453 117 V HA -0.262 3.858 4.120 0.000 0.000 0.247 117 V C 2.482 178.732 176.094 0.259 0.000 1.048 117 V CA 1.702 64.153 62.300 0.252 0.000 1.049 117 V CB -0.510 31.481 31.823 0.280 0.000 0.672 117 V HN 0.437 nan 8.190 nan 0.000 0.457 118 K N 0.094 120.598 120.400 0.172 0.000 2.063 118 K HA -0.144 4.176 4.320 0.000 0.000 0.208 118 K C 0.880 177.623 176.600 0.237 0.000 1.048 118 K CA 1.379 57.764 56.287 0.164 0.000 0.928 118 K CB -0.084 32.469 32.500 0.089 0.000 0.713 118 K HN 0.494 nan 8.250 nan 0.000 0.442 122 D N 1.582 122.154 120.400 0.287 0.000 2.133 122 D HA -0.179 4.461 4.640 0.000 0.000 0.195 122 D C 2.181 178.478 176.300 -0.006 0.000 0.997 122 D CA 3.572 57.649 54.000 0.128 0.000 0.840 122 D CB -0.849 40.056 40.800 0.175 0.000 0.947 122 D HN 0.361 nan 8.370 nan 0.000 0.452 123 T N -1.716 112.850 114.554 0.018 0.000 2.951 123 T HA -0.016 4.334 4.350 0.000 0.000 0.268 123 T C 1.917 176.594 174.700 -0.039 0.000 1.073 123 T CA 0.514 62.606 62.100 -0.013 0.000 1.134 123 T CB 0.025 68.892 68.868 -0.002 0.000 0.884 123 T HN 0.078 nan 8.240 nan 0.000 0.479 124 R N 0.315 120.787 120.500 -0.047 0.000 2.093 124 R HA 0.160 4.500 4.340 0.000 0.000 0.224 124 R C 2.328 178.610 176.300 -0.030 0.000 1.101 124 R CA 0.960 57.070 56.100 0.018 0.000 0.979 124 R CB -0.269 30.034 30.300 0.005 0.000 0.877 124 R HN 0.360 nan 8.270 nan 0.000 0.441 125 I N 0.970 121.375 120.570 -0.275 0.000 2.286 125 I HA -0.175 3.995 4.170 0.000 0.000 0.248 125 I C 2.498 178.543 176.117 -0.120 0.000 1.115 125 I CA 1.139 62.262 61.300 -0.295 0.000 1.392 125 I CB -1.441 36.292 38.000 -0.446 0.000 1.065 125 I HN 0.099 nan 8.210 nan 0.000 0.418 126 A N 1.383 124.147 122.820 -0.093 0.000 1.877 126 A HA -0.218 4.102 4.320 0.000 0.000 0.216 126 A C 2.375 179.928 177.584 -0.052 0.000 1.186 126 A CA 1.641 53.642 52.037 -0.060 0.000 0.620 126 A CB -0.550 18.419 19.000 -0.051 0.000 0.822 126 A HN 0.361 nan 8.150 nan 0.000 0.443 127 K N -0.904 119.459 120.400 -0.061 0.000 2.147 127 K HA -0.115 4.205 4.320 0.000 0.000 0.205 127 K C 1.880 178.445 176.600 -0.057 0.000 1.049 127 K CA 1.310 57.505 56.287 -0.153 0.000 0.936 127 K CB -0.350 31.927 32.500 -0.372 0.000 0.722 127 K HN 0.394 nan 8.250 nan 0.000 0.446 128 L N 1.579 122.900 121.223 0.163 0.000 2.056 128 L HA -0.144 4.196 4.340 0.000 0.000 0.207 128 L C 2.145 179.057 176.870 0.070 0.000 1.078 128 L CA 1.558 56.547 54.840 0.249 0.000 0.749 128 L CB -0.238 41.892 42.059 0.119 0.000 0.901 128 L HN 0.023 nan 8.230 nan 0.000 0.433 129 R N -1.110 119.396 120.500 0.011 0.000 2.080 129 R HA -0.144 4.196 4.340 0.000 0.000 0.236 129 R C 2.138 178.447 176.300 0.015 0.000 1.137 129 R CA 1.782 57.883 56.100 0.001 0.000 0.943 129 R CB -0.845 29.438 30.300 -0.028 0.000 0.846 129 R HN 0.302 nan 8.270 nan 0.000 0.431 130 V N 0.480 120.389 119.914 -0.007 0.000 2.332 130 V HA -0.285 3.835 4.120 0.000 0.000 0.248 130 V C 2.477 178.575 176.094 0.005 0.000 1.055 130 V CA 2.159 64.453 62.300 -0.011 0.000 1.038 130 V CB -0.536 31.259 31.823 -0.047 0.000 0.651 130 V HN 0.396 nan 8.190 nan 0.000 0.450 131 S N -0.425 115.273 115.700 -0.002 0.000 2.356 131 S HA -0.188 4.282 4.470 0.000 0.000 0.223 131 S C 2.163 176.814 174.600 0.085 0.000 1.032 131 S CA 1.627 59.844 58.200 0.027 0.000 1.005 131 S CB -0.365 62.855 63.200 0.034 0.000 0.867 131 S HN 0.624 nan 8.310 nan 0.000 0.449 132 A N 1.471 124.330 122.820 0.066 0.000 1.883 132 A HA -0.180 4.140 4.320 0.000 0.000 0.217 132 A C 2.045 179.716 177.584 0.145 0.000 1.186 132 A CA 2.116 54.195 52.037 0.069 0.000 0.624 132 A CB -1.194 17.836 19.000 0.051 0.000 0.822 132 A HN 0.666 nan 8.150 nan 0.000 0.444 133 D N -0.422 120.043 120.400 0.109 0.000 2.097 133 D HA -0.149 4.491 4.640 0.000 0.000 0.195 133 D C 2.279 178.648 176.300 0.115 0.000 0.989 133 D CA 1.714 55.778 54.000 0.107 0.000 0.827 133 D CB -0.222 40.619 40.800 0.068 0.000 0.966 133 D HN 0.371 nan 8.370 nan 0.000 0.456 134 S N -0.788 114.974 115.700 0.103 0.000 2.359 134 S HA -0.237 4.233 4.470 0.000 0.000 0.222 134 S C 2.102 176.785 174.600 0.138 0.000 1.038 134 S CA 1.590 59.846 58.200 0.093 0.000 1.051 134 S CB -1.034 62.209 63.200 0.072 0.000 0.944 134 S HN 0.377 nan 8.310 nan 0.000 0.433 135 F N 2.073 122.033 119.950 0.016 0.000 2.087 135 F HA -0.148 4.379 4.527 0.000 0.000 0.299 135 F C 2.157 177.972 175.800 0.024 0.000 1.100 135 F CA 2.084 60.096 58.000 0.020 0.000 1.226 135 F CB -0.798 38.214 39.000 0.020 0.000 0.983 135 F HN 0.126 nan 8.300 nan 0.000 0.479 136 V N 0.808 120.915 119.914 0.323 0.000 2.295 136 V HA -0.296 3.824 4.120 0.000 0.000 0.246 136 V C 2.542 178.658 176.094 0.038 0.000 1.049 136 V CA 2.391 64.799 62.300 0.180 0.000 1.024 136 V CB -0.648 31.293 31.823 0.196 0.000 0.648 136 V HN 0.297 nan 8.190 nan 0.000 0.447 137 R N -0.251 120.276 120.500 0.045 0.000 2.070 137 R HA -0.148 4.192 4.340 0.000 0.000 0.233 137 R C 2.196 178.481 176.300 -0.026 0.000 1.137 137 R CA 1.451 57.558 56.100 0.013 0.000 0.945 137 R CB -0.344 29.970 30.300 0.023 0.000 0.845 137 R HN 0.562 nan 8.270 nan 0.000 0.430 138 Q N 0.941 120.716 119.800 -0.042 0.000 2.557 138 Q HA -0.076 4.264 4.340 0.000 0.000 0.217 138 Q C -0.397 175.519 176.000 -0.140 0.000 0.978 138 Q CA 0.200 55.959 55.803 -0.074 0.000 0.950 138 Q CB 0.109 28.813 28.738 -0.057 0.000 0.991 138 Q HN 0.267 nan 8.270 nan 0.000 0.533 139 Q N 0.958 120.654 119.800 -0.173 0.000 2.431 139 Q HA -0.199 4.141 4.340 0.000 0.000 0.344 139 Q C -0.737 175.079 176.000 -0.307 0.000 1.384 139 Q CA 0.464 56.141 55.803 -0.209 0.000 0.984 139 Q CB -0.622 28.052 28.738 -0.106 0.000 1.204 139 Q HN 0.346 nan 8.270 nan 0.000 0.392 140 E N -1.024 118.798 120.200 -0.630 0.000 2.280 140 E HA 0.437 4.787 4.350 0.000 0.000 0.264 140 E C 0.599 176.891 176.600 -0.514 0.000 1.064 140 E CA 0.558 56.599 56.400 -0.598 0.000 0.900 140 E CB 1.310 30.572 29.700 -0.730 0.000 1.123 140 E HN 0.391 nan 8.360 nan 0.000 0.418 141 A N 1.276 124.025 122.820 -0.118 0.000 2.070 141 A HA 0.002 4.322 4.320 0.000 0.000 0.202 141 A C 0.520 178.271 177.584 0.278 0.000 1.277 141 A CA 0.407 52.497 52.037 0.088 0.000 0.872 141 A CB 0.218 19.270 19.000 0.086 0.000 0.933 141 A HN 0.568 nan 8.150 nan 0.000 0.475 142 H N 0.075 119.256 119.070 0.185 0.000 2.600 142 H HA 0.739 5.296 4.556 0.000 0.000 0.357 142 H C -1.299 174.218 175.328 0.316 0.000 1.106 142 H CA -0.060 56.116 56.048 0.212 0.000 1.193 142 H CB 1.615 31.437 29.762 0.100 0.000 1.594 142 H HN 0.239 nan 8.280 nan 0.000 0.526 143 A N 4.429 127.039 122.820 -0.349 0.000 2.413 143 A HA 0.544 4.864 4.320 0.000 0.000 0.307 143 A C -0.918 176.366 177.584 -0.499 0.000 1.087 143 A CA -0.924 50.971 52.037 -0.235 0.000 0.750 143 A CB 1.604 20.465 19.000 -0.231 0.000 1.296 143 A HN 0.692 nan 8.150 nan 0.000 0.423 144 K N 1.258 121.541 120.400 -0.195 0.000 2.274 144 K HA 0.596 4.916 4.320 0.000 0.000 0.262 144 K C -0.967 175.595 176.600 -0.063 0.000 0.961 144 K CA -0.325 55.899 56.287 -0.104 0.000 0.833 144 K CB 0.954 33.479 32.500 0.040 0.000 1.102 144 K HN 0.617 nan 8.250 nan 0.000 0.436 145 L N 3.758 124.926 121.223 -0.092 0.000 3.084 145 L HA 0.246 4.586 4.340 0.000 0.000 0.238 145 L C -0.767 176.037 176.870 -0.109 0.000 1.327 145 L CA -0.629 54.140 54.840 -0.119 0.000 1.094 145 L CB -0.055 41.903 42.059 -0.168 0.000 1.477 145 L HN 0.566 nan 8.230 nan 0.000 0.514 146 D N 0.363 120.738 120.400 -0.042 0.000 2.414 146 D HA 0.085 4.725 4.640 0.000 0.000 0.242 146 D C 0.582 176.853 176.300 -0.048 0.000 1.129 146 D CA 0.135 54.116 54.000 -0.031 0.000 0.885 146 D CB 0.264 41.071 40.800 0.011 0.000 1.198 146 D HN 0.259 nan 8.370 nan 0.000 0.437 147 N N -1.022 117.638 118.700 -0.068 0.000 2.878 147 N HA -0.190 4.551 4.740 0.000 0.000 0.247 147 N C -0.989 174.419 175.510 -0.169 0.000 1.021 147 N CA -0.104 52.898 53.050 -0.080 0.000 0.873 147 N CB -0.555 37.927 38.487 -0.008 0.000 1.128 147 N HN 0.191 nan 8.380 nan 0.000 0.571 148 L N 1.835 122.916 121.223 -0.236 0.000 2.295 148 L HA 0.370 4.710 4.340 0.000 0.000 0.285 148 L C 1.085 177.835 176.870 -0.201 0.000 1.035 148 L CA -0.187 54.456 54.840 -0.329 0.000 0.806 148 L CB 1.184 42.971 42.059 -0.453 0.000 1.214 148 L HN 0.128 nan 8.230 nan 0.000 0.426 149 T N 1.697 116.165 114.554 -0.144 0.000 2.849 149 T HA 0.507 4.857 4.350 0.000 0.000 0.284 149 T C 0.908 175.545 174.700 -0.105 0.000 1.004 149 T CA -0.818 61.207 62.100 -0.125 0.000 1.021 149 T CB 0.655 69.493 68.868 -0.051 0.000 1.013 149 T HN 0.354 nan 8.240 nan 0.000 0.527 153 I N 1.762 122.291 120.570 -0.068 0.000 2.141 153 I HA -0.150 4.020 4.170 0.000 0.000 0.236 153 I C 1.745 177.848 176.117 -0.023 0.000 1.071 153 I CA 0.994 62.247 61.300 -0.077 0.000 1.345 153 I CB -0.172 37.776 38.000 -0.086 0.000 1.066 153 I HN 0.135 nan 8.210 nan 0.000 0.406 154 N N 0.214 118.921 118.700 0.012 0.000 2.443 154 N HA -0.118 4.623 4.740 0.000 0.000 0.184 154 N C 1.596 177.139 175.510 0.055 0.000 1.037 154 N CA 1.300 54.369 53.050 0.031 0.000 0.896 154 N CB -0.152 38.361 38.487 0.043 0.000 0.959 154 N HN 0.366 nan 8.380 nan 0.000 0.442 155 T N -0.448 114.156 114.554 0.083 0.000 2.985 155 T HA 0.058 4.408 4.350 0.000 0.000 0.266 155 T C 1.675 176.427 174.700 0.086 0.000 1.076 155 T CA 0.777 62.949 62.100 0.120 0.000 1.135 155 T CB 0.173 69.195 68.868 0.257 0.000 0.890 155 T HN 0.146 nan 8.240 nan 0.000 0.480 156 S N -0.169 115.558 115.700 0.046 0.000 2.603 156 S HA 0.295 4.765 4.470 0.000 0.000 0.232 156 S C 2.059 176.703 174.600 0.074 0.000 1.016 156 S CA -0.004 58.222 58.200 0.042 0.000 0.976 156 S CB 0.428 63.616 63.200 -0.020 0.000 0.921 156 S HN 0.502 nan 8.310 nan 0.000 0.516 157 G N 2.934 111.755 108.800 0.035 0.000 2.679 157 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 157 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 157 G C 1.412 176.330 174.900 0.030 0.000 1.267 157 G CA 1.979 47.086 45.100 0.011 0.000 0.799 157 G HN 0.445 nan 8.290 nan 0.000 0.606 158 T N 0.778 115.355 114.554 0.039 0.000 2.684 158 T HA -0.287 4.063 4.350 0.000 0.000 0.267 158 T C 1.925 176.645 174.700 0.032 0.000 1.032 158 T CA 1.788 63.906 62.100 0.029 0.000 1.155 158 T CB -0.380 68.516 68.868 0.048 0.000 0.857 158 T HN 0.271 nan 8.240 nan 0.000 0.457 159 F N 1.145 121.073 119.950 -0.036 0.000 2.084 159 F HA 0.015 4.542 4.527 0.000 0.000 0.296 159 F C 2.115 177.880 175.800 -0.058 0.000 1.111 159 F CA 1.125 59.104 58.000 -0.035 0.000 1.224 159 F CB -0.421 38.570 39.000 -0.015 0.000 0.991 159 F HN 0.036 nan 8.300 nan 0.000 0.471 160 L N -0.163 121.140 121.223 0.132 0.000 2.012 160 L HA -0.278 4.062 4.340 0.000 0.000 0.210 160 L C 2.394 179.182 176.870 -0.136 0.000 1.073 160 L CA 2.074 56.912 54.840 -0.004 0.000 0.748 160 L CB -1.133 40.924 42.059 -0.003 0.000 0.891 160 L HN 0.265 nan 8.230 nan 0.000 0.431 161 T N -2.072 112.410 114.554 -0.120 0.000 2.788 161 T HA -0.285 4.065 4.350 0.000 0.000 0.268 161 T C 1.775 176.348 174.700 -0.211 0.000 1.044 161 T CA 1.217 63.235 62.100 -0.137 0.000 1.139 161 T CB -0.253 68.555 68.868 -0.100 0.000 0.867 161 T HN 0.341 nan 8.240 nan 0.000 0.454 162 Q N 0.575 120.197 119.800 -0.296 0.000 2.079 162 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 162 Q C 2.694 178.280 176.000 -0.690 0.000 0.974 162 Q CA 1.324 56.832 55.803 -0.492 0.000 0.840 162 Q CB -0.332 28.122 28.738 -0.473 0.000 0.898 162 Q HN 0.633 nan 8.270 nan 0.000 0.430 163 A N 0.376 122.883 122.820 -0.523 0.000 1.877 163 A HA -0.170 4.150 4.320 0.000 0.000 0.216 163 A C 1.852 179.355 177.584 -0.135 0.000 1.186 163 A CA 1.060 52.899 52.037 -0.330 0.000 0.620 163 A CB -0.530 18.295 19.000 -0.292 0.000 0.822 163 A HN 0.326 nan 8.150 nan 0.000 0.443 164 L N 0.484 121.648 121.223 -0.099 0.000 2.191 164 L HA -0.109 4.231 4.340 0.000 0.000 0.212 164 L C 1.877 178.771 176.870 0.039 0.000 1.103 164 L CA 1.447 56.302 54.840 0.024 0.000 0.769 164 L CB -1.543 40.529 42.059 0.022 0.000 0.908 164 L HN 0.378 nan 8.230 nan 0.000 0.438 165 N N -1.386 117.274 118.700 -0.067 0.000 2.300 165 N HA -0.065 4.675 4.740 0.000 0.000 0.179 165 N C 0.851 176.428 175.510 0.111 0.000 1.016 165 N CA 0.412 53.458 53.050 -0.005 0.000 0.876 165 N CB -0.066 38.362 38.487 -0.099 0.000 0.979 165 N HN 0.505 nan 8.380 nan 0.000 0.432 169 K N 1.220 121.667 120.400 0.078 0.000 2.057 169 K HA -0.077 4.243 4.320 0.000 0.000 0.207 169 K C 1.587 178.144 176.600 -0.071 0.000 1.049 169 K CA 1.959 58.245 56.287 -0.003 0.000 0.931 169 K CB -0.132 32.414 32.500 0.075 0.000 0.714 169 K HN 0.351 nan 8.250 nan 0.000 0.440 170 L N 0.395 121.600 121.223 -0.030 0.000 2.046 170 L HA -0.139 4.201 4.340 0.000 0.000 0.208 170 L C 2.512 179.335 176.870 -0.078 0.000 1.077 170 L CA 1.066 55.882 54.840 -0.040 0.000 0.747 170 L CB -0.329 41.725 42.059 -0.007 0.000 0.896 170 L HN 0.137 nan 8.230 nan 0.000 0.432 171 R N 0.020 120.456 120.500 -0.106 0.000 2.357 171 R HA -0.112 4.228 4.340 0.000 0.000 0.202 171 R C 1.239 177.422 176.300 -0.195 0.000 1.047 171 R CA 1.509 57.531 56.100 -0.131 0.000 1.034 171 R CB -0.020 30.209 30.300 -0.118 0.000 0.875 171 R HN 0.508 nan 8.270 nan 0.000 0.473 172 T N -4.877 109.541 114.554 -0.226 0.000 3.252 172 T HA -0.009 4.342 4.350 0.000 0.000 0.295 172 T C 0.728 175.348 174.700 -0.134 0.000 0.897 172 T CA -0.073 61.897 62.100 -0.217 0.000 0.905 172 T CB -0.660 67.986 68.868 -0.369 0.000 1.202 172 T HN 0.445 nan 8.240 nan 0.000 0.592 173 N N 1.246 119.885 118.700 -0.102 0.000 2.503 173 N HA -0.026 4.714 4.740 0.000 0.000 0.189 173 N C 0.745 176.226 175.510 -0.048 0.000 1.048 173 N CA 0.216 53.229 53.050 -0.062 0.000 0.905 173 N CB -0.357 38.102 38.487 -0.046 0.000 0.951 173 N HN 0.435 nan 8.380 nan 0.000 0.446 174 L N 0.000 121.191 121.223 -0.053 0.000 2.949 174 L HA 0.000 4.340 4.340 0.000 0.000 0.249 174 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 174 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502