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 2ift_1_B DATA FIRST_RESID 35 DATA SEQUENCE PTGDRVKETL FNWLXPYIHQ SECLDGFAGS GSLGFEALSR QAKKVTFLEL DATA SEQUENCE DKTVANQLKK NLQTLKCSSE QAEVINQSSL DFLKQPQNQP HFDVVFLDPP DATA SEQUENCE FHFNLAEQAI SLLCENNWLK PNALIYVETE KDKPLITPEN WTLLKEKTTG DATA SEQUENCE IVSYRLYQNL E 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 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.251 177.300 -0.081 0.000 1.155 35 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 35 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 36 T N -0.212 114.280 114.554 -0.102 0.000 3.516 36 T HA 0.603 4.958 4.350 0.008 0.000 0.245 36 T C 0.749 175.277 174.700 -0.286 0.000 1.077 36 T CA 0.589 62.607 62.100 -0.136 0.000 1.222 36 T CB 0.023 68.849 68.868 -0.069 0.000 1.045 36 T HN 0.295 nan 8.240 nan 0.000 0.585 37 G N -0.297 108.252 108.800 -0.417 0.000 3.069 37 G HA2 0.186 4.150 3.960 0.008 0.000 0.170 37 G HA3 0.186 4.150 3.960 0.008 0.000 0.170 37 G C 0.549 175.174 174.900 -0.460 0.000 1.494 37 G CA 0.056 44.584 45.100 -0.953 0.000 0.737 37 G HN 0.290 nan 8.290 nan 0.000 0.992 38 D N 0.878 121.145 120.400 -0.222 0.000 2.347 38 D HA 0.182 4.827 4.640 0.008 0.000 0.213 38 D C 2.634 178.871 176.300 -0.106 0.000 0.985 38 D CA 1.023 54.958 54.000 -0.109 0.000 0.879 38 D CB 0.167 40.926 40.800 -0.069 0.000 0.919 38 D HN 0.415 nan 8.370 nan 0.000 0.526 39 R N 0.591 121.000 120.500 -0.153 0.000 2.062 39 R HA 0.011 4.355 4.340 0.008 0.000 0.229 39 R C 2.305 178.527 176.300 -0.131 0.000 1.128 39 R CA 1.117 57.140 56.100 -0.128 0.000 0.960 39 R CB -1.361 28.862 30.300 -0.129 0.000 0.855 39 R HN 0.174 nan 8.270 nan 0.000 0.432 40 V N 2.439 122.275 119.914 -0.131 0.000 2.358 40 V HA -0.301 3.824 4.120 0.008 0.000 0.246 40 V C 2.691 178.769 176.094 -0.027 0.000 1.047 40 V CA 2.387 64.645 62.300 -0.070 0.000 1.035 40 V CB -0.397 31.451 31.823 0.042 0.000 0.658 40 V HN 0.814 nan 8.190 nan 0.000 0.452 41 K N 0.745 121.160 120.400 0.026 0.000 2.211 41 K HA -0.112 4.213 4.320 0.008 0.000 0.203 41 K C 1.995 178.586 176.600 -0.014 0.000 1.050 41 K CA 1.660 57.895 56.287 -0.088 0.000 0.945 41 K CB -0.452 31.952 32.500 -0.159 0.000 0.732 41 K HN 0.467 nan 8.250 nan 0.000 0.451 42 E N 2.118 122.312 120.200 -0.010 0.000 2.031 42 E HA -0.201 4.154 4.350 0.008 0.000 0.193 42 E C 2.095 178.654 176.600 -0.069 0.000 0.994 42 E CA 2.060 58.471 56.400 0.019 0.000 0.800 42 E CB -1.588 28.092 29.700 -0.033 0.000 0.752 42 E HN 0.647 nan 8.360 nan 0.000 0.447 43 T N -0.745 113.659 114.554 -0.251 0.000 2.915 43 T HA -0.071 4.283 4.350 0.008 0.000 0.269 43 T C 2.071 176.342 174.700 -0.714 0.000 1.071 43 T CA 1.490 63.261 62.100 -0.548 0.000 1.132 43 T CB -0.280 68.106 68.868 -0.803 0.000 0.878 43 T HN 0.338 nan 8.240 nan 0.000 0.479 44 L N 0.023 120.972 121.223 -0.457 0.000 2.017 44 L HA 0.146 4.490 4.340 0.008 0.000 0.208 44 L C 2.078 178.825 176.870 -0.205 0.000 1.073 44 L CA 1.818 56.452 54.840 -0.343 0.000 0.745 44 L CB -1.165 40.681 42.059 -0.355 0.000 0.894 44 L HN 0.252 nan 8.230 nan 0.000 0.432 45 F N 1.113 121.045 119.950 -0.029 0.000 2.146 45 F HA -0.156 4.375 4.527 0.007 0.000 0.298 45 F C 2.439 178.279 175.800 0.067 0.000 1.096 45 F CA 1.723 59.741 58.000 0.029 0.000 1.275 45 F CB -1.015 37.982 39.000 -0.004 0.000 1.008 45 F HN 0.422 nan 8.300 nan 0.000 0.480 46 N N -1.294 117.533 118.700 0.212 0.000 2.459 46 N HA -0.195 4.550 4.740 0.008 0.000 0.181 46 N C 1.447 177.159 175.510 0.336 0.000 1.046 46 N CA 0.723 53.901 53.050 0.212 0.000 0.904 46 N CB -0.554 38.023 38.487 0.151 0.000 0.964 46 N HN 0.256 nan 8.380 nan 0.000 0.444 47 W N 1.690 123.046 121.300 0.095 0.000 2.518 47 W HA 0.339 5.004 4.660 0.007 0.000 0.273 47 W C 1.214 177.833 176.519 0.166 0.000 1.247 47 W CA -0.284 57.120 57.345 0.099 0.000 1.288 47 W CB -0.462 29.029 29.460 0.053 0.000 1.107 47 W HN -0.035 nan 8.180 nan 0.000 0.586 51 Y N -1.532 118.801 120.300 0.054 0.000 2.459 51 Y HA 0.276 4.831 4.550 0.007 0.000 0.271 51 Y C 1.802 177.723 175.900 0.035 0.000 1.063 51 Y CA -0.643 57.487 58.100 0.051 0.000 1.216 51 Y CB -0.086 38.397 38.460 0.038 0.000 1.335 51 Y HN -0.141 nan 8.280 nan 0.000 0.550 52 I N 1.019 121.668 120.570 0.130 0.000 2.181 52 I HA -0.373 3.801 4.170 0.008 0.000 0.247 52 I C 2.278 178.392 176.117 -0.006 0.000 1.081 52 I CA 2.065 63.386 61.300 0.035 0.000 1.340 52 I CB -0.371 37.600 38.000 -0.048 0.000 1.036 52 I HN 0.290 nan 8.210 nan 0.000 0.417 53 H N 0.127 119.266 119.070 0.115 0.000 2.457 53 H HA -0.077 4.483 4.556 0.007 0.000 0.297 53 H C 1.879 177.260 175.328 0.088 0.000 1.092 53 H CA 1.781 57.882 56.048 0.089 0.000 1.309 53 H CB -0.465 29.335 29.762 0.063 0.000 1.382 53 H HN 0.679 nan 8.280 nan 0.000 0.535 54 Q N 0.821 120.740 119.800 0.200 0.000 2.172 54 Q HA 0.299 4.643 4.340 0.008 0.000 0.217 54 Q C 0.497 176.568 176.000 0.119 0.000 0.832 54 Q CA -0.177 55.714 55.803 0.146 0.000 1.010 54 Q CB 0.235 29.056 28.738 0.138 0.000 1.133 54 Q HN 0.183 nan 8.270 nan 0.000 0.489 55 S N 1.406 117.178 115.700 0.120 0.000 2.508 55 S HA 0.431 4.906 4.470 0.008 0.000 0.284 55 S C -0.545 174.118 174.600 0.105 0.000 1.192 55 S CA -0.494 57.765 58.200 0.099 0.000 1.070 55 S CB 1.029 64.284 63.200 0.091 0.000 1.004 55 S HN 0.645 nan 8.310 nan 0.000 0.493 56 E N 1.495 121.764 120.200 0.115 0.000 2.156 56 E HA 0.372 4.726 4.350 0.008 0.000 0.279 56 E C -0.891 175.865 176.600 0.261 0.000 0.965 56 E CA -0.522 55.985 56.400 0.178 0.000 0.789 56 E CB 0.973 30.759 29.700 0.143 0.000 1.098 56 E HN 0.509 nan 8.360 nan 0.000 0.397 57 C N 3.015 122.435 119.300 0.200 0.000 2.399 57 C HA 0.591 5.055 4.460 0.008 0.000 0.348 57 C C -0.239 174.633 174.990 -0.197 0.000 1.183 57 C CA -0.869 58.150 59.018 0.002 0.000 2.023 57 C CB 0.625 28.352 27.740 -0.023 0.000 2.361 57 C HN 0.651 nan 8.230 nan 0.000 0.521 58 L N 2.369 123.253 121.223 -0.564 0.000 2.406 58 L HA 0.378 4.723 4.340 0.008 0.000 0.270 58 L C -1.215 175.418 176.870 -0.396 0.000 0.982 58 L CA 0.186 54.537 54.840 -0.816 0.000 0.843 58 L CB 1.177 42.296 42.059 -1.567 0.000 1.225 58 L HN 0.727 nan 8.230 nan 0.000 0.412 59 D N 3.394 123.618 120.400 -0.295 0.000 2.479 59 D HA 0.216 4.860 4.640 0.008 0.000 0.218 59 D C 1.174 177.383 176.300 -0.151 0.000 1.131 59 D CA 0.097 54.060 54.000 -0.062 0.000 0.916 59 D CB 1.732 42.398 40.800 -0.223 0.000 1.022 59 D HN 0.794 nan 8.370 nan 0.000 0.515 60 G N 2.625 111.352 108.800 -0.122 0.000 2.513 60 G HA2 -0.254 3.710 3.960 0.008 0.000 0.219 60 G HA3 -0.254 3.710 3.960 0.008 0.000 0.219 60 G C 0.567 175.123 174.900 -0.574 0.000 1.160 60 G CA 0.655 45.568 45.100 -0.312 0.000 0.767 60 G HN 0.487 nan 8.290 nan 0.000 0.571 61 F N 0.190 120.142 119.950 0.003 0.000 2.660 61 F HA 0.663 5.195 4.527 0.009 0.000 0.352 61 F C 1.233 177.056 175.800 0.038 0.000 1.257 61 F CA -0.760 57.251 58.000 0.018 0.000 1.200 61 F CB 0.847 39.868 39.000 0.035 0.000 1.473 61 F HN 0.175 nan 8.300 nan 0.000 0.561 62 A N 1.908 124.798 122.820 0.116 0.000 1.870 62 A HA 0.139 4.464 4.320 0.008 0.000 0.219 62 A C 2.244 179.919 177.584 0.151 0.000 1.224 62 A CA 2.196 54.326 52.037 0.154 0.000 0.650 62 A CB -1.269 17.856 19.000 0.208 0.000 0.836 62 A HN 1.194 nan 8.150 nan 0.000 0.454 63 G N -1.688 107.187 108.800 0.126 0.000 2.565 63 G HA2 -0.366 3.599 3.960 0.008 0.000 0.295 63 G HA3 -0.366 3.599 3.960 0.008 0.000 0.295 63 G C 1.359 176.325 174.900 0.109 0.000 1.165 63 G CA 2.106 47.269 45.100 0.105 0.000 0.977 63 G HN 1.830 nan 8.290 nan 0.000 0.546 64 S N 1.089 116.859 115.700 0.116 0.000 2.555 64 S HA 0.335 4.810 4.470 0.008 0.000 0.230 64 S C 2.444 177.213 174.600 0.282 0.000 0.978 64 S CA 1.426 59.715 58.200 0.149 0.000 0.934 64 S CB -0.147 63.118 63.200 0.107 0.000 0.766 64 S HN 2.809 nan 8.310 nan 0.000 0.533 65 G N 1.114 110.054 108.800 0.233 0.000 2.168 65 G HA2 -0.376 3.588 3.960 0.008 0.000 0.257 65 G HA3 -0.376 3.588 3.960 0.008 0.000 0.257 65 G C 0.932 176.017 174.900 0.307 0.000 0.997 65 G CA 0.909 46.154 45.100 0.240 0.000 0.708 65 G HN 0.705 nan 8.290 nan 0.000 0.520 66 S N -0.592 115.258 115.700 0.250 0.000 2.368 66 S HA -0.146 4.329 4.470 0.008 0.000 0.226 66 S C 2.516 177.135 174.600 0.031 0.000 1.044 66 S CA 2.030 60.333 58.200 0.172 0.000 1.062 66 S CB -0.219 63.025 63.200 0.073 0.000 0.931 66 S HN 0.638 nan 8.310 nan 0.000 0.440 67 L N 0.649 121.776 121.223 -0.160 0.000 2.056 67 L HA 0.049 4.393 4.340 0.008 0.000 0.207 67 L C 2.878 179.447 176.870 -0.501 0.000 1.078 67 L CA 1.194 55.735 54.840 -0.498 0.000 0.749 67 L CB -0.959 40.497 42.059 -1.005 0.000 0.901 67 L HN 0.502 nan 8.230 nan 0.000 0.433 68 G N -0.538 108.048 108.800 -0.357 0.000 2.418 68 G HA2 -0.244 3.721 3.960 0.008 0.000 0.217 68 G HA3 -0.244 3.721 3.960 0.008 0.000 0.217 68 G C 1.453 176.315 174.900 -0.064 0.000 1.158 68 G CA 0.456 45.371 45.100 -0.309 0.000 0.771 68 G HN 0.242 nan 8.290 nan 0.000 0.545 69 F N 0.746 120.809 119.950 0.189 0.000 2.216 69 F HA 0.014 4.546 4.527 0.007 0.000 0.300 69 F C 2.759 178.569 175.800 0.017 0.000 1.085 69 F CA 1.024 59.107 58.000 0.138 0.000 1.326 69 F CB 0.101 39.145 39.000 0.073 0.000 1.027 69 F HN 0.062 nan 8.300 nan 0.000 0.497 70 E N 0.554 120.809 120.200 0.092 0.000 2.058 70 E HA -0.230 4.124 4.350 0.008 0.000 0.194 70 E C 2.419 178.949 176.600 -0.116 0.000 0.997 70 E CA 1.257 57.577 56.400 -0.134 0.000 0.801 70 E CB -0.413 29.108 29.700 -0.298 0.000 0.746 70 E HN 0.351 nan 8.360 nan 0.000 0.450 71 A N 1.042 123.928 122.820 0.109 0.000 1.902 71 A HA -0.153 4.172 4.320 0.008 0.000 0.217 71 A C 2.419 180.091 177.584 0.146 0.000 1.181 71 A CA 1.147 53.342 52.037 0.263 0.000 0.623 71 A CB -0.719 18.501 19.000 0.367 0.000 0.818 71 A HN 0.217 nan 8.150 nan 0.000 0.443 72 L N -0.780 120.529 121.223 0.142 0.000 2.046 72 L HA -0.165 4.179 4.340 0.008 0.000 0.208 72 L C 2.885 179.827 176.870 0.119 0.000 1.077 72 L CA 1.516 56.449 54.840 0.156 0.000 0.747 72 L CB -0.492 41.707 42.059 0.232 0.000 0.896 72 L HN 0.491 nan 8.230 nan 0.000 0.432 73 S N -0.043 115.713 115.700 0.092 0.000 2.420 73 S HA -0.164 4.311 4.470 0.008 0.000 0.237 73 S C 1.787 176.392 174.600 0.008 0.000 1.023 73 S CA 1.214 59.436 58.200 0.037 0.000 0.991 73 S CB -0.138 63.051 63.200 -0.017 0.000 0.792 73 S HN 0.376 nan 8.310 nan 0.000 0.488 74 R N 0.053 120.550 120.500 -0.005 0.000 2.426 74 R HA 0.239 4.584 4.340 0.008 0.000 0.263 74 R C -0.234 176.072 176.300 0.010 0.000 0.961 74 R CA -0.023 56.067 56.100 -0.017 0.000 1.086 74 R CB 0.097 30.372 30.300 -0.042 0.000 1.186 74 R HN 0.230 nan 8.270 nan 0.000 0.537 75 Q N -0.152 119.691 119.800 0.072 0.000 2.459 75 Q HA -0.172 4.173 4.340 0.008 0.000 0.322 75 Q C -0.710 175.361 176.000 0.118 0.000 1.427 75 Q CA 0.761 56.638 55.803 0.124 0.000 0.861 75 Q CB -1.520 27.340 28.738 0.204 0.000 1.137 75 Q HN 0.545 nan 8.270 nan 0.000 0.394 76 A N 0.244 123.129 122.820 0.107 0.000 2.346 76 A HA 0.272 4.596 4.320 0.008 0.000 0.252 76 A C 1.259 178.921 177.584 0.131 0.000 1.089 76 A CA 0.453 52.556 52.037 0.111 0.000 0.797 76 A CB 0.434 19.514 19.000 0.133 0.000 1.047 76 A HN 0.478 nan 8.150 nan 0.000 0.494 77 K N -0.334 120.143 120.400 0.129 0.000 2.057 77 K HA -0.094 4.230 4.320 0.008 0.000 0.207 77 K C 0.495 177.163 176.600 0.113 0.000 1.049 77 K CA 1.890 58.250 56.287 0.121 0.000 0.931 77 K CB -0.071 32.493 32.500 0.107 0.000 0.714 77 K HN 0.619 nan 8.250 nan 0.000 0.440 78 K N -0.574 119.898 120.400 0.119 0.000 2.598 78 K HA 0.226 4.550 4.320 0.008 0.000 0.271 78 K C -2.065 174.607 176.600 0.119 0.000 0.947 78 K CA -0.750 55.613 56.287 0.125 0.000 0.854 78 K CB 2.186 34.763 32.500 0.127 0.000 1.401 78 K HN -0.136 nan 8.250 nan 0.000 0.415 79 V N 2.259 122.226 119.914 0.088 0.000 2.577 79 V HA 0.433 4.558 4.120 0.008 0.000 0.303 79 V C -0.781 175.266 176.094 -0.077 0.000 1.042 79 V CA -0.668 61.590 62.300 -0.071 0.000 0.872 79 V CB 1.949 33.641 31.823 -0.217 0.000 0.998 79 V HN 0.837 nan 8.190 nan 0.000 0.423 80 T N 5.399 119.873 114.554 -0.133 0.000 2.797 80 T HA 0.697 5.051 4.350 0.008 0.000 0.279 80 T C -0.824 173.704 174.700 -0.286 0.000 0.991 80 T CA -0.114 61.974 62.100 -0.021 0.000 0.979 80 T CB 0.723 69.692 68.868 0.168 0.000 0.943 80 T HN 0.292 nan 8.240 nan 0.000 0.444 81 F N 2.473 122.339 119.950 -0.140 0.000 2.444 81 F HA 0.532 5.063 4.527 0.007 0.000 0.342 81 F C -0.020 175.634 175.800 -0.243 0.000 1.121 81 F CA -1.122 56.766 58.000 -0.186 0.000 0.997 81 F CB 1.003 39.896 39.000 -0.177 0.000 1.130 81 F HN 0.221 nan 8.300 nan 0.000 0.454 82 L N 3.335 124.464 121.223 -0.157 0.000 2.272 82 L HA 0.564 4.908 4.340 0.008 0.000 0.289 82 L C -0.711 176.056 176.870 -0.172 0.000 1.032 82 L CA -0.472 54.197 54.840 -0.285 0.000 0.810 82 L CB 1.604 43.368 42.059 -0.491 0.000 1.205 82 L HN 0.528 nan 8.230 nan 0.000 0.422 83 E N 2.910 123.037 120.200 -0.122 0.000 2.294 83 E HA 0.201 4.555 4.350 0.008 0.000 0.272 83 E C -0.356 176.220 176.600 -0.039 0.000 0.896 83 E CA -0.381 55.989 56.400 -0.049 0.000 0.802 83 E CB 1.727 31.421 29.700 -0.009 0.000 1.267 83 E HN 0.493 nan 8.360 nan 0.000 0.406 84 L N 2.432 123.648 121.223 -0.012 0.000 2.072 84 L HA 0.106 4.450 4.340 0.008 0.000 0.205 84 L C 0.336 177.215 176.870 0.014 0.000 1.079 84 L CA 0.970 55.813 54.840 0.006 0.000 0.752 84 L CB 0.285 42.365 42.059 0.036 0.000 0.906 84 L HN 0.570 nan 8.230 nan 0.000 0.436 85 D N 0.707 121.121 120.400 0.024 0.000 2.346 85 D HA -0.019 4.626 4.640 0.008 0.000 0.260 85 D C 0.974 177.280 176.300 0.011 0.000 1.252 85 D CA 0.237 54.249 54.000 0.021 0.000 0.895 85 D CB 1.211 42.029 40.800 0.029 0.000 1.097 85 D HN 0.167 nan 8.370 nan 0.000 0.489 86 K N 1.821 122.226 120.400 0.008 0.000 2.063 86 K HA -0.134 4.191 4.320 0.008 0.000 0.208 86 K C 1.854 178.455 176.600 0.002 0.000 1.048 86 K CA 1.293 57.582 56.287 0.003 0.000 0.928 86 K CB -0.135 32.367 32.500 0.005 0.000 0.713 86 K HN 0.402 nan 8.250 nan 0.000 0.442 87 T N 1.540 116.097 114.554 0.005 0.000 2.555 87 T HA -0.185 4.170 4.350 0.008 0.000 0.264 87 T C 1.937 176.638 174.700 0.002 0.000 1.083 87 T CA 1.753 63.855 62.100 0.003 0.000 1.179 87 T CB -0.586 68.285 68.868 0.005 0.000 0.863 87 T HN 0.125 nan 8.240 nan 0.000 0.412 88 V N 1.492 121.410 119.914 0.007 0.000 2.568 88 V HA -0.140 3.984 4.120 0.008 0.000 0.253 88 V C 2.521 178.614 176.094 -0.001 0.000 1.072 88 V CA 1.959 64.264 62.300 0.010 0.000 1.084 88 V CB -1.104 30.733 31.823 0.023 0.000 0.676 88 V HN 0.558 nan 8.190 nan 0.000 0.469 89 A N 0.251 123.067 122.820 -0.007 0.000 1.898 89 A HA -0.183 4.141 4.320 0.008 0.000 0.216 89 A C 2.000 179.565 177.584 -0.032 0.000 1.181 89 A CA 1.848 53.871 52.037 -0.024 0.000 0.620 89 A CB -0.707 18.281 19.000 -0.020 0.000 0.819 89 A HN 0.653 nan 8.150 nan 0.000 0.442 90 N N -0.276 118.413 118.700 -0.019 0.000 2.244 90 N HA -0.128 4.617 4.740 0.008 0.000 0.183 90 N C 1.790 177.288 175.510 -0.021 0.000 1.016 90 N CA 1.040 54.079 53.050 -0.019 0.000 0.866 90 N CB -0.361 38.120 38.487 -0.011 0.000 0.980 90 N HN 0.408 nan 8.380 nan 0.000 0.430 91 Q N 0.948 120.739 119.800 -0.016 0.000 2.096 91 Q HA -0.022 4.323 4.340 0.008 0.000 0.204 91 Q C 2.283 178.276 176.000 -0.013 0.000 0.982 91 Q CA 0.830 56.625 55.803 -0.013 0.000 0.850 91 Q CB -0.352 28.384 28.738 -0.003 0.000 0.901 91 Q HN 0.426 nan 8.270 nan 0.000 0.422 92 L N 0.291 121.497 121.223 -0.028 0.000 1.994 92 L HA -0.224 4.121 4.340 0.008 0.000 0.208 92 L C 2.504 179.321 176.870 -0.090 0.000 1.071 92 L CA 1.349 56.146 54.840 -0.071 0.000 0.745 92 L CB -0.430 41.493 42.059 -0.225 0.000 0.892 92 L HN 0.153 nan 8.230 nan 0.000 0.431 93 K N 0.364 120.713 120.400 -0.086 0.000 1.991 93 K HA -0.269 4.055 4.320 0.008 0.000 0.212 93 K C 2.150 178.733 176.600 -0.028 0.000 1.049 93 K CA 1.768 58.020 56.287 -0.058 0.000 0.932 93 K CB -0.281 32.197 32.500 -0.037 0.000 0.717 93 K HN 0.159 nan 8.250 nan 0.000 0.441 94 K N 1.177 121.563 120.400 -0.022 0.000 2.113 94 K HA -0.250 4.075 4.320 0.008 0.000 0.208 94 K C 1.981 178.570 176.600 -0.018 0.000 1.047 94 K CA 1.840 58.117 56.287 -0.017 0.000 0.928 94 K CB -0.101 32.387 32.500 -0.020 0.000 0.716 94 K HN 0.009 nan 8.250 nan 0.000 0.446 95 N N 0.384 119.073 118.700 -0.017 0.000 2.171 95 N HA -0.109 4.635 4.740 0.008 0.000 0.184 95 N C 1.535 177.056 175.510 0.018 0.000 1.021 95 N CA 1.017 54.050 53.050 -0.029 0.000 0.854 95 N CB -0.091 38.370 38.487 -0.042 0.000 0.994 95 N HN 0.118 nan 8.380 nan 0.000 0.426 96 L N 0.926 122.186 121.223 0.062 0.000 2.141 96 L HA 0.004 4.349 4.340 0.008 0.000 0.209 96 L C 2.239 179.137 176.870 0.047 0.000 1.094 96 L CA 1.666 56.559 54.840 0.089 0.000 0.763 96 L CB -1.425 40.653 42.059 0.031 0.000 0.908 96 L HN 0.384 nan 8.230 nan 0.000 0.437 97 Q N -1.185 118.627 119.800 0.020 0.000 2.247 97 Q HA 0.236 4.580 4.340 0.008 0.000 0.234 97 Q C 1.308 177.310 176.000 0.004 0.000 0.899 97 Q CA 0.985 56.796 55.803 0.013 0.000 0.951 97 Q CB -0.841 27.901 28.738 0.006 0.000 1.057 97 Q HN 0.433 nan 8.270 nan 0.000 0.444 98 T N -1.276 113.278 114.554 0.001 0.000 3.046 98 T HA 0.236 4.591 4.350 0.008 0.000 0.270 98 T C 1.303 175.995 174.700 -0.012 0.000 0.920 98 T CA 0.049 62.140 62.100 -0.015 0.000 0.874 98 T CB 0.266 69.111 68.868 -0.038 0.000 1.214 98 T HN 0.457 nan 8.240 nan 0.000 0.536 99 L N 0.880 122.108 121.223 0.008 0.000 2.590 99 L HA 0.372 4.717 4.340 0.008 0.000 0.227 99 L C 1.587 178.477 176.870 0.033 0.000 1.099 99 L CA 0.392 55.244 54.840 0.020 0.000 0.872 99 L CB -0.057 42.032 42.059 0.051 0.000 1.088 99 L HN 0.236 nan 8.230 nan 0.000 0.479 100 K N -0.692 119.727 120.400 0.033 0.000 3.291 100 K HA -0.199 4.126 4.320 0.008 0.000 0.290 100 K C 0.079 176.708 176.600 0.049 0.000 1.235 100 K CA 0.883 57.190 56.287 0.034 0.000 0.848 100 K CB -3.495 29.021 32.500 0.026 0.000 1.295 100 K HN 0.363 nan 8.250 nan 0.000 0.497 101 C N 1.483 120.822 119.300 0.065 0.000 2.651 101 C HA 0.607 5.071 4.460 0.008 0.000 0.410 101 C C 1.932 176.965 174.990 0.072 0.000 1.372 101 C CA 0.204 59.272 59.018 0.083 0.000 1.707 101 C CB -0.558 27.251 27.740 0.115 0.000 2.501 101 C HN 1.136 nan 8.230 nan 0.000 0.598 102 S N 2.690 118.432 115.700 0.069 0.000 2.569 102 S HA 0.408 4.883 4.470 0.008 0.000 0.274 102 S C 1.456 176.098 174.600 0.069 0.000 1.353 102 S CA 0.398 58.635 58.200 0.061 0.000 1.023 102 S CB 0.164 63.398 63.200 0.058 0.000 0.876 102 S HN 1.066 nan 8.310 nan 0.000 0.540 103 S N 0.280 116.016 115.700 0.060 0.000 2.474 103 S HA 0.286 4.761 4.470 0.008 0.000 0.235 103 S C 1.692 176.337 174.600 0.075 0.000 0.997 103 S CA 1.682 59.921 58.200 0.066 0.000 0.949 103 S CB -0.570 62.662 63.200 0.054 0.000 0.766 103 S HN 1.133 nan 8.310 nan 0.000 0.517 104 E N 0.066 120.309 120.200 0.071 0.000 2.474 104 E HA 0.200 4.554 4.350 0.008 0.000 0.194 104 E C 1.630 178.283 176.600 0.087 0.000 1.041 104 E CA 0.480 56.923 56.400 0.072 0.000 0.874 104 E CB -0.400 29.334 29.700 0.056 0.000 0.914 104 E HN 0.824 nan 8.360 nan 0.000 0.498 105 Q N -0.970 118.889 119.800 0.097 0.000 2.324 105 Q HA 0.445 4.789 4.340 0.008 0.000 0.207 105 Q C 0.400 176.486 176.000 0.144 0.000 0.928 105 Q CA 0.731 56.602 55.803 0.114 0.000 0.890 105 Q CB 0.853 29.657 28.738 0.110 0.000 1.001 105 Q HN 0.515 nan 8.270 nan 0.000 0.517 106 A N 0.545 123.458 122.820 0.154 0.000 2.488 106 A HA 0.542 4.867 4.320 0.008 0.000 0.298 106 A C -1.595 176.103 177.584 0.191 0.000 1.044 106 A CA -0.567 51.602 52.037 0.219 0.000 0.693 106 A CB 1.714 20.873 19.000 0.266 0.000 1.272 106 A HN 0.140 nan 8.150 nan 0.000 0.402 107 E N 1.358 121.702 120.200 0.240 0.000 2.340 107 E HA 0.653 5.007 4.350 0.008 0.000 0.273 107 E C -1.874 174.857 176.600 0.217 0.000 0.891 107 E CA -0.598 55.908 56.400 0.178 0.000 0.757 107 E CB 2.304 32.094 29.700 0.150 0.000 1.231 107 E HN 0.443 nan 8.360 nan 0.000 0.439 108 V N 5.384 125.357 119.914 0.099 0.000 2.409 108 V HA 0.414 4.539 4.120 0.008 0.000 0.291 108 V C -0.255 175.840 176.094 0.002 0.000 1.020 108 V CA -0.551 61.779 62.300 0.051 0.000 0.848 108 V CB 1.292 33.087 31.823 -0.047 0.000 0.990 108 V HN 0.605 nan 8.190 nan 0.000 0.430 109 I N 3.967 124.503 120.570 -0.056 0.000 2.362 109 I HA 0.346 4.521 4.170 0.008 0.000 0.289 109 I C 0.176 176.216 176.117 -0.128 0.000 0.994 109 I CA -0.555 60.674 61.300 -0.118 0.000 1.158 109 I CB 1.580 39.406 38.000 -0.290 0.000 1.315 109 I HN 0.521 nan 8.210 nan 0.000 0.451 110 N N 6.799 125.459 118.700 -0.066 0.000 3.050 110 N HA 0.143 4.888 4.740 0.008 0.000 0.289 110 N C -0.906 174.578 175.510 -0.044 0.000 1.209 110 N CA 0.265 53.287 53.050 -0.047 0.000 1.154 110 N CB 0.114 38.591 38.487 -0.016 0.000 1.444 110 N HN 0.568 nan 8.380 nan 0.000 0.529 111 Q N -0.643 119.104 119.800 -0.088 0.000 2.590 111 Q HA 0.293 4.638 4.340 0.008 0.000 0.295 111 Q C -1.242 174.701 176.000 -0.095 0.000 0.973 111 Q CA -0.942 54.828 55.803 -0.055 0.000 0.768 111 Q CB 1.326 30.058 28.738 -0.010 0.000 1.479 111 Q HN 0.281 nan 8.270 nan 0.000 0.419 112 S N -0.332 115.344 115.700 -0.039 0.000 2.537 112 S HA 0.183 4.658 4.470 0.008 0.000 0.275 112 S C 0.542 175.081 174.600 -0.101 0.000 1.272 112 S CA -0.251 57.912 58.200 -0.061 0.000 1.050 112 S CB 1.043 64.267 63.200 0.039 0.000 0.961 112 S HN 0.617 nan 8.310 nan 0.000 0.496 113 S N 4.287 119.796 115.700 -0.319 0.000 2.419 113 S HA -0.053 4.422 4.470 0.008 0.000 0.233 113 S C 1.734 176.296 174.600 -0.064 0.000 1.016 113 S CA 1.018 59.053 58.200 -0.276 0.000 0.974 113 S CB -0.483 62.326 63.200 -0.653 0.000 0.786 113 S HN 0.743 nan 8.310 nan 0.000 0.492 114 L N 0.967 122.200 121.223 0.017 0.000 2.127 114 L HA -0.165 4.180 4.340 0.008 0.000 0.211 114 L C 1.936 178.849 176.870 0.072 0.000 1.089 114 L CA 1.084 55.979 54.840 0.092 0.000 0.757 114 L CB -0.469 41.677 42.059 0.144 0.000 0.899 114 L HN 0.238 nan 8.230 nan 0.000 0.434 115 D N -0.910 119.537 120.400 0.078 0.000 2.269 115 D HA -0.102 4.542 4.640 0.008 0.000 0.220 115 D C 1.876 178.251 176.300 0.125 0.000 0.962 115 D CA 0.609 54.663 54.000 0.090 0.000 0.884 115 D CB -0.143 40.710 40.800 0.088 0.000 1.023 115 D HN 0.162 nan 8.370 nan 0.000 0.484 116 F N 1.972 121.902 119.950 -0.034 0.000 2.091 116 F HA -0.183 4.347 4.527 0.006 0.000 0.299 116 F C 1.895 177.712 175.800 0.028 0.000 1.103 116 F CA 1.377 59.363 58.000 -0.024 0.000 1.228 116 F CB -0.193 38.732 39.000 -0.124 0.000 0.984 116 F HN -0.145 nan 8.300 nan 0.000 0.477 117 L N 0.394 121.528 121.223 -0.149 0.000 2.633 117 L HA -0.123 4.222 4.340 0.008 0.000 0.235 117 L C 1.716 178.703 176.870 0.196 0.000 1.163 117 L CA 0.769 55.467 54.840 -0.237 0.000 0.859 117 L CB -0.668 41.180 42.059 -0.352 0.000 0.973 117 L HN 0.169 nan 8.230 nan 0.000 0.451 118 K N 0.061 120.529 120.400 0.114 0.000 2.487 118 K HA -0.037 4.287 4.320 0.008 0.000 0.192 118 K C 0.796 177.453 176.600 0.095 0.000 1.027 118 K CA 0.108 56.462 56.287 0.111 0.000 1.054 118 K CB 0.130 32.671 32.500 0.069 0.000 0.824 118 K HN 0.282 nan 8.250 nan 0.000 0.510 119 Q N 2.147 122.014 119.800 0.112 0.000 2.337 119 Q HA 0.150 4.495 4.340 0.008 0.000 0.255 119 Q C -2.586 173.322 176.000 -0.154 0.000 0.997 119 Q CA -2.417 53.383 55.803 -0.004 0.000 0.925 119 Q CB 0.929 29.646 28.738 -0.034 0.000 1.212 119 Q HN -0.145 nan 8.270 nan 0.000 0.436 120 P HA -0.029 nan 4.420 nan 0.000 0.267 120 P C -1.090 175.970 177.300 -0.400 0.000 1.209 120 P CA 0.172 63.111 63.100 -0.269 0.000 0.763 120 P CB 0.657 32.269 31.700 -0.147 0.000 0.816 121 Q N 2.842 122.273 119.800 -0.615 0.000 2.235 121 Q HA 0.208 4.553 4.340 0.008 0.000 0.250 121 Q C 1.033 176.864 176.000 -0.281 0.000 0.909 121 Q CA -0.337 55.135 55.803 -0.552 0.000 0.910 121 Q CB 0.800 28.992 28.738 -0.910 0.000 1.223 121 Q HN 0.325 nan 8.270 nan 0.000 0.432 122 N N 1.118 119.715 118.700 -0.171 0.000 2.309 122 N HA -0.123 4.622 4.740 0.008 0.000 0.182 122 N C 0.110 175.560 175.510 -0.100 0.000 1.018 122 N CA 0.855 53.837 53.050 -0.115 0.000 0.876 122 N CB 0.432 38.867 38.487 -0.086 0.000 0.972 122 N HN 0.633 nan 8.380 nan 0.000 0.434 123 Q N -1.053 118.692 119.800 -0.091 0.000 2.391 123 Q HA 0.506 4.850 4.340 0.008 0.000 0.279 123 Q C -3.255 172.738 176.000 -0.011 0.000 1.028 123 Q CA -1.874 53.886 55.803 -0.073 0.000 0.836 123 Q CB 1.947 30.631 28.738 -0.091 0.000 1.414 123 Q HN -0.226 nan 8.270 nan 0.000 0.397 124 P HA -0.054 nan 4.420 nan 0.000 0.266 124 P C -0.689 176.667 177.300 0.092 0.000 1.186 124 P CA 0.399 63.546 63.100 0.078 0.000 0.767 124 P CB 0.376 32.098 31.700 0.036 0.000 0.820 125 H N 0.510 119.439 119.070 -0.234 0.000 2.657 125 H HA 0.330 4.890 4.556 0.007 0.000 0.262 125 H C -0.023 174.909 175.328 -0.661 0.000 0.965 125 H CA 0.475 56.179 56.048 -0.573 0.000 1.184 125 H CB -0.060 29.078 29.762 -1.040 0.000 1.443 125 H HN 0.297 nan 8.280 nan 0.000 0.462 126 F N 0.601 120.699 119.950 0.246 0.000 2.508 126 F HA 0.313 4.844 4.527 0.007 0.000 0.325 126 F C 0.669 176.478 175.800 0.015 0.000 1.090 126 F CA -0.844 57.218 58.000 0.103 0.000 0.945 126 F CB 1.878 40.918 39.000 0.066 0.000 1.156 126 F HN -0.065 nan 8.300 nan 0.000 0.463 127 D N 0.968 121.467 120.400 0.165 0.000 2.355 127 D HA 0.128 4.773 4.640 0.008 0.000 0.206 127 D C -0.185 176.082 176.300 -0.055 0.000 1.010 127 D CA 0.996 55.012 54.000 0.026 0.000 0.875 127 D CB 1.198 42.005 40.800 0.012 0.000 0.966 127 D HN 0.103 nan 8.370 nan 0.000 0.512 128 V N 1.423 121.289 119.914 -0.080 0.000 2.733 128 V HA 0.336 4.460 4.120 0.008 0.000 0.306 128 V C -0.445 175.360 176.094 -0.483 0.000 1.084 128 V CA -0.818 61.297 62.300 -0.309 0.000 0.905 128 V CB 2.864 34.449 31.823 -0.396 0.000 1.010 128 V HN -0.266 nan 8.190 nan 0.000 0.424 129 V N 4.594 124.184 119.914 -0.539 0.000 2.638 129 V HA 0.576 4.701 4.120 0.008 0.000 0.306 129 V C -1.038 174.784 176.094 -0.454 0.000 1.052 129 V CA -0.536 61.460 62.300 -0.507 0.000 0.885 129 V CB 1.961 33.631 31.823 -0.256 0.000 0.999 129 V HN 0.714 nan 8.190 nan 0.000 0.424 130 F N 5.053 124.977 119.950 -0.043 0.000 2.388 130 F HA 0.638 5.169 4.527 0.007 0.000 0.358 130 F C -0.053 175.843 175.800 0.159 0.000 1.122 130 F CA -0.600 57.459 58.000 0.099 0.000 1.056 130 F CB 1.287 40.292 39.000 0.010 0.000 1.155 130 F HN 0.161 nan 8.300 nan 0.000 0.461 131 L N 4.801 126.271 121.223 0.412 0.000 2.353 131 L HA 0.356 4.700 4.340 0.008 0.000 0.270 131 L C -0.842 176.198 176.870 0.282 0.000 1.003 131 L CA -0.511 54.540 54.840 0.352 0.000 0.862 131 L CB 1.161 43.377 42.059 0.261 0.000 1.221 131 L HN 0.588 nan 8.230 nan 0.000 0.430 132 D N 1.850 122.417 120.400 0.278 0.000 2.938 132 D HA 0.233 4.877 4.640 0.008 0.000 0.369 132 D C -2.506 173.781 176.300 -0.022 0.000 1.301 132 D CA -1.247 52.855 54.000 0.171 0.000 0.805 132 D CB 0.473 41.427 40.800 0.256 0.000 1.161 132 D HN 0.169 nan 8.370 nan 0.000 0.474 133 P HA 0.345 nan 4.420 nan 0.000 0.277 133 P C -2.577 174.542 177.300 -0.301 0.000 1.271 133 P CA -1.207 61.490 63.100 -0.672 0.000 0.795 133 P CB -0.087 30.687 31.700 -1.543 0.000 1.101 134 P HA 0.070 nan 4.420 nan 0.000 0.267 134 P C 0.513 177.712 177.300 -0.167 0.000 1.200 134 P CA 0.406 63.336 63.100 -0.285 0.000 0.772 134 P CB -0.033 31.588 31.700 -0.130 0.000 0.855 135 F N 0.253 119.939 119.950 -0.440 0.000 2.502 135 F HA -0.097 4.435 4.527 0.008 0.000 0.298 135 F C 1.243 176.669 175.800 -0.624 0.000 1.111 135 F CA 0.400 58.064 58.000 -0.560 0.000 1.445 135 F CB -0.253 38.344 39.000 -0.673 0.000 1.081 135 F HN 0.501 nan 8.300 nan 0.000 0.558 136 H N -2.406 116.425 119.070 -0.399 0.000 2.505 136 H HA 0.208 4.769 4.556 0.008 0.000 0.286 136 H C -0.246 174.578 175.328 -0.840 0.000 1.072 136 H CA -0.571 55.077 56.048 -0.667 0.000 1.141 136 H CB -0.898 28.493 29.762 -0.620 0.000 1.550 136 H HN 0.165 nan 8.280 nan 0.000 0.547 137 F N 0.837 120.845 119.950 0.098 0.000 2.881 137 F HA 0.280 4.812 4.527 0.008 0.000 0.343 137 F C 0.211 176.027 175.800 0.026 0.000 1.233 137 F CA -0.797 57.238 58.000 0.058 0.000 1.262 137 F CB 0.266 39.296 39.000 0.050 0.000 0.980 137 F HN -0.002 nan 8.300 nan 0.000 0.506 138 N N 1.002 119.769 118.700 0.112 0.000 2.725 138 N HA -0.206 4.539 4.740 0.008 0.000 0.249 138 N C 1.048 176.597 175.510 0.064 0.000 1.103 138 N CA 0.563 53.648 53.050 0.058 0.000 0.707 138 N CB -1.200 37.319 38.487 0.054 0.000 1.043 138 N HN 0.465 nan 8.380 nan 0.000 0.553 139 L N -0.291 120.973 121.223 0.068 0.000 2.017 139 L HA -0.140 4.204 4.340 0.008 0.000 0.208 139 L C 2.524 179.408 176.870 0.024 0.000 1.073 139 L CA 1.930 56.797 54.840 0.044 0.000 0.745 139 L CB -0.458 41.575 42.059 -0.044 0.000 0.894 139 L HN 0.348 nan 8.230 nan 0.000 0.432 140 A N 0.229 123.030 122.820 -0.031 0.000 1.933 140 A HA -0.226 4.098 4.320 0.008 0.000 0.218 140 A C 2.387 179.988 177.584 0.027 0.000 1.175 140 A CA 2.017 54.058 52.037 0.008 0.000 0.628 140 A CB -0.817 18.168 19.000 -0.025 0.000 0.814 140 A HN 0.470 nan 8.150 nan 0.000 0.444 141 E N -0.275 119.923 120.200 -0.004 0.000 2.150 141 E HA -0.222 4.132 4.350 0.008 0.000 0.193 141 E C 1.923 178.513 176.600 -0.016 0.000 0.985 141 E CA 1.446 57.827 56.400 -0.031 0.000 0.814 141 E CB -0.725 28.953 29.700 -0.037 0.000 0.752 141 E HN 0.868 nan 8.360 nan 0.000 0.466 142 Q N -0.754 119.063 119.800 0.028 0.000 2.083 142 Q HA 0.101 4.445 4.340 0.008 0.000 0.198 142 Q C 2.695 178.728 176.000 0.055 0.000 0.969 142 Q CA 1.041 56.868 55.803 0.041 0.000 0.838 142 Q CB -0.107 28.674 28.738 0.071 0.000 0.900 142 Q HN 0.578 nan 8.270 nan 0.000 0.436 143 A N 1.178 124.058 122.820 0.100 0.000 1.902 143 A HA -0.188 4.137 4.320 0.008 0.000 0.217 143 A C 2.043 179.668 177.584 0.069 0.000 1.181 143 A CA 1.145 53.248 52.037 0.110 0.000 0.623 143 A CB -0.685 18.446 19.000 0.219 0.000 0.818 143 A HN 0.293 nan 8.150 nan 0.000 0.443 144 I N 0.732 121.328 120.570 0.044 0.000 2.127 144 I HA -0.299 3.876 4.170 0.008 0.000 0.241 144 I C 2.952 179.007 176.117 -0.102 0.000 1.075 144 I CA 1.815 63.103 61.300 -0.020 0.000 1.334 144 I CB -0.462 37.430 38.000 -0.180 0.000 1.040 144 I HN 0.537 nan 8.210 nan 0.000 0.405 145 S N 1.357 116.992 115.700 -0.108 0.000 2.382 145 S HA -0.151 4.323 4.470 0.008 0.000 0.228 145 S C 1.992 176.588 174.600 -0.007 0.000 1.027 145 S CA 1.020 59.160 58.200 -0.099 0.000 0.991 145 S CB -0.915 62.239 63.200 -0.076 0.000 0.823 145 S HN 0.403 nan 8.310 nan 0.000 0.469 146 L N 0.734 121.981 121.223 0.040 0.000 2.056 146 L HA -0.014 4.330 4.340 0.008 0.000 0.207 146 L C 2.713 179.714 176.870 0.218 0.000 1.078 146 L CA 1.106 56.010 54.840 0.107 0.000 0.749 146 L CB -0.713 41.394 42.059 0.079 0.000 0.901 146 L HN 0.297 nan 8.230 nan 0.000 0.433 147 L N -1.025 120.311 121.223 0.189 0.000 2.013 147 L HA -0.328 4.016 4.340 0.008 0.000 0.212 147 L C 2.749 179.841 176.870 0.371 0.000 1.073 147 L CA 1.426 56.464 54.840 0.329 0.000 0.753 147 L CB -0.606 41.640 42.059 0.312 0.000 0.890 147 L HN 0.428 nan 8.230 nan 0.000 0.432 148 C N -0.556 118.882 119.300 0.231 0.000 2.476 148 C HA -0.142 4.323 4.460 0.008 0.000 0.278 148 C C 2.818 177.872 174.990 0.107 0.000 1.274 148 C CA 0.843 59.958 59.018 0.162 0.000 1.713 148 C CB -0.477 27.253 27.740 -0.016 0.000 2.039 148 C HN 0.543 nan 8.230 nan 0.000 0.484 149 E N 0.476 120.724 120.200 0.079 0.000 2.153 149 E HA -0.150 4.205 4.350 0.008 0.000 0.194 149 E C 0.665 177.295 176.600 0.049 0.000 0.988 149 E CA 0.979 57.408 56.400 0.049 0.000 0.811 149 E CB -0.040 29.683 29.700 0.038 0.000 0.746 149 E HN 0.598 nan 8.360 nan 0.000 0.466 150 N N 0.962 119.725 118.700 0.105 0.000 2.321 150 N HA 0.020 4.765 4.740 0.008 0.000 0.242 150 N C -0.615 174.737 175.510 -0.262 0.000 1.141 150 N CA 0.045 53.074 53.050 -0.036 0.000 0.864 150 N CB 0.229 38.740 38.487 0.040 0.000 1.100 150 N HN 0.255 nan 8.380 nan 0.000 0.510 151 N N -0.312 118.333 118.700 -0.091 0.000 2.735 151 N HA -0.175 4.570 4.740 0.008 0.000 0.248 151 N C -0.194 175.228 175.510 -0.148 0.000 1.083 151 N CA 0.185 53.167 53.050 -0.113 0.000 0.703 151 N CB -0.723 37.658 38.487 -0.176 0.000 1.005 151 N HN 0.387 nan 8.380 nan 0.000 0.550 152 W N 0.297 121.619 121.300 0.036 0.000 2.640 152 W HA 0.301 4.965 4.660 0.006 0.000 0.268 152 W C 0.987 177.585 176.519 0.131 0.000 1.263 152 W CA 0.132 57.509 57.345 0.054 0.000 1.344 152 W CB 0.285 29.817 29.460 0.121 0.000 1.093 152 W HN 0.077 nan 8.180 nan 0.000 0.603 153 L N 1.803 123.229 121.223 0.339 0.000 2.292 153 L HA 0.263 4.608 4.340 0.008 0.000 0.284 153 L C 0.479 177.422 176.870 0.121 0.000 1.065 153 L CA -0.602 54.374 54.840 0.227 0.000 0.806 153 L CB 0.690 42.857 42.059 0.180 0.000 1.175 153 L HN -0.245 nan 8.230 nan 0.000 0.431 154 K N 3.815 124.264 120.400 0.081 0.000 2.154 154 K HA 0.309 4.634 4.320 0.008 0.000 0.264 154 K C -2.240 174.360 176.600 -0.000 0.000 1.008 154 K CA -1.618 54.686 56.287 0.028 0.000 0.937 154 K CB 0.507 33.014 32.500 0.011 0.000 1.002 154 K HN 0.326 nan 8.250 nan 0.000 0.469 155 P HA -0.105 nan 4.420 nan 0.000 0.267 155 P C -0.630 176.631 177.300 -0.065 0.000 1.200 155 P CA 0.277 63.361 63.100 -0.026 0.000 0.772 155 P CB 0.341 32.029 31.700 -0.019 0.000 0.855 156 N N -2.519 116.129 118.700 -0.087 0.000 2.909 156 N HA -0.179 4.565 4.740 0.008 0.000 0.242 156 N C 0.295 175.707 175.510 -0.164 0.000 0.975 156 N CA 1.343 54.313 53.050 -0.132 0.000 0.921 156 N CB -2.179 36.215 38.487 -0.154 0.000 1.112 156 N HN 0.697 nan 8.380 nan 0.000 0.581 157 A N 0.814 123.543 122.820 -0.152 0.000 2.520 157 A HA 0.413 4.737 4.320 0.008 0.000 0.235 157 A C 0.698 178.147 177.584 -0.226 0.000 1.065 157 A CA 0.227 52.166 52.037 -0.164 0.000 0.764 157 A CB 0.293 19.220 19.000 -0.122 0.000 1.002 157 A HN 0.277 nan 8.150 nan 0.000 0.502 158 L N 1.905 123.009 121.223 -0.198 0.000 2.309 158 L HA 0.492 4.836 4.340 0.008 0.000 0.282 158 L C -0.961 175.780 176.870 -0.216 0.000 1.036 158 L CA -0.449 54.287 54.840 -0.173 0.000 0.806 158 L CB 1.356 43.359 42.059 -0.094 0.000 1.220 158 L HN 0.550 nan 8.230 nan 0.000 0.429 159 I N 3.124 123.583 120.570 -0.185 0.000 2.410 159 I HA 0.252 4.427 4.170 0.008 0.000 0.286 159 I C -0.720 175.455 176.117 0.096 0.000 1.009 159 I CA -0.353 60.873 61.300 -0.124 0.000 1.111 159 I CB 1.427 39.257 38.000 -0.284 0.000 1.262 159 I HN 0.325 nan 8.210 nan 0.000 0.443 160 Y N 7.134 127.429 120.300 -0.009 0.000 2.328 160 Y HA 0.772 5.326 4.550 0.008 0.000 0.337 160 Y C -0.987 175.014 175.900 0.170 0.000 1.008 160 Y CA -0.633 57.527 58.100 0.100 0.000 1.129 160 Y CB 1.088 39.641 38.460 0.155 0.000 1.185 160 Y HN 0.327 nan 8.280 nan 0.000 0.476 161 V N 6.141 125.855 119.914 -0.334 0.000 2.638 161 V HA 0.363 4.487 4.120 0.008 0.000 0.306 161 V C -0.919 174.931 176.094 -0.407 0.000 1.052 161 V CA -1.116 61.065 62.300 -0.198 0.000 0.885 161 V CB 1.892 33.750 31.823 0.059 0.000 0.999 161 V HN 0.747 nan 8.190 nan 0.000 0.424 162 E N 1.723 121.768 120.200 -0.257 0.000 2.171 162 E HA 0.737 5.091 4.350 0.008 0.000 0.271 162 E C -0.854 175.541 176.600 -0.341 0.000 0.916 162 E CA -0.390 55.819 56.400 -0.317 0.000 0.774 162 E CB 2.368 32.040 29.700 -0.047 0.000 1.128 162 E HN 0.685 nan 8.360 nan 0.000 0.403 163 T N 1.125 115.278 114.554 -0.669 0.000 2.853 163 T HA 0.357 4.711 4.350 0.008 0.000 0.311 163 T C -0.980 172.967 174.700 -1.255 0.000 1.307 163 T CA -0.621 60.976 62.100 -0.837 0.000 1.019 163 T CB 1.498 70.118 68.868 -0.412 0.000 1.264 163 T HN 0.589 nan 8.240 nan 0.000 0.497 164 E N 1.897 121.353 120.200 -1.240 0.000 2.415 164 E HA 0.298 4.652 4.350 0.008 0.000 0.263 164 E C 0.362 176.690 176.600 -0.453 0.000 0.995 164 E CA -0.289 55.602 56.400 -0.849 0.000 0.915 164 E CB -0.298 29.152 29.700 -0.417 0.000 0.951 164 E HN 0.690 nan 8.360 nan 0.000 0.449 165 K N 0.409 120.611 120.400 -0.330 0.000 2.336 165 K HA 0.394 4.719 4.320 0.008 0.000 0.262 165 K C 0.860 177.380 176.600 -0.133 0.000 0.992 165 K CA 0.507 56.675 56.287 -0.199 0.000 0.927 165 K CB 0.146 32.569 32.500 -0.129 0.000 0.956 165 K HN 1.027 nan 8.250 nan 0.000 0.495 166 D N -1.731 118.611 120.400 -0.097 0.000 3.039 166 D HA -0.202 4.442 4.640 0.008 0.000 0.222 166 D C 0.168 176.427 176.300 -0.068 0.000 1.179 166 D CA 1.922 55.883 54.000 -0.065 0.000 0.880 166 D CB -2.055 38.717 40.800 -0.046 0.000 1.115 166 D HN 0.909 nan 8.370 nan 0.000 0.416 167 K N 0.272 120.613 120.400 -0.098 0.000 2.459 167 K HA 0.637 4.962 4.320 0.008 0.000 0.218 167 K C -1.947 174.605 176.600 -0.080 0.000 1.067 167 K CA -0.696 55.536 56.287 -0.091 0.000 1.045 167 K CB 0.015 32.437 32.500 -0.130 0.000 1.623 167 K HN 0.458 nan 8.250 nan 0.000 0.509 168 P HA -0.057 nan 4.420 nan 0.000 0.259 168 P C -0.577 176.705 177.300 -0.031 0.000 1.155 168 P CA 0.159 63.239 63.100 -0.034 0.000 0.759 168 P CB 0.342 32.027 31.700 -0.024 0.000 0.753 169 L N 4.629 125.846 121.223 -0.010 0.000 2.349 169 L HA 0.376 4.721 4.340 0.008 0.000 0.278 169 L C -0.252 176.637 176.870 0.031 0.000 0.996 169 L CA -1.092 53.748 54.840 -0.000 0.000 0.825 169 L CB 1.396 43.470 42.059 0.024 0.000 1.243 169 L HN 0.226 nan 8.230 nan 0.000 0.412 170 I N 2.585 123.143 120.570 -0.019 0.000 2.395 170 I HA 0.108 4.283 4.170 0.008 0.000 0.289 170 I C 0.731 176.816 176.117 -0.055 0.000 1.023 170 I CA 0.232 61.522 61.300 -0.016 0.000 1.350 170 I CB 1.537 39.510 38.000 -0.045 0.000 1.409 170 I HN 0.465 nan 8.210 nan 0.000 0.507 171 T N 8.257 122.839 114.554 0.047 0.000 2.751 171 T HA 0.178 4.532 4.350 0.008 0.000 0.290 171 T C -2.175 172.462 174.700 -0.105 0.000 0.919 171 T CA -0.781 61.355 62.100 0.061 0.000 1.136 171 T CB -0.151 68.898 68.868 0.302 0.000 0.875 171 T HN 0.323 nan 8.240 nan 0.000 0.532 172 P HA 0.193 nan 4.420 nan 0.000 0.265 172 P C 1.217 178.412 177.300 -0.175 0.000 1.187 172 P CA 0.244 63.093 63.100 -0.420 0.000 0.766 172 P CB 0.381 31.508 31.700 -0.956 0.000 0.820 173 E N 3.113 123.248 120.200 -0.108 0.000 2.136 173 E HA -0.333 4.021 4.350 0.008 0.000 0.208 173 E C 1.215 177.847 176.600 0.053 0.000 1.035 173 E CA 2.397 58.787 56.400 -0.017 0.000 0.838 173 E CB -1.773 27.913 29.700 -0.022 0.000 0.748 173 E HN 0.776 nan 8.360 nan 0.000 0.459 174 N N -1.298 117.445 118.700 0.071 0.000 2.521 174 N HA 0.065 4.809 4.740 0.008 0.000 0.188 174 N C -0.134 175.621 175.510 0.409 0.000 1.146 174 N CA 0.487 53.655 53.050 0.197 0.000 0.893 174 N CB -0.007 38.600 38.487 0.199 0.000 0.975 174 N HN 0.541 nan 8.380 nan 0.000 0.451 175 W N 0.215 121.530 121.300 0.026 0.000 2.497 175 W HA 0.632 5.296 4.660 0.007 0.000 0.359 175 W C -0.223 176.369 176.519 0.122 0.000 1.131 175 W CA -0.881 56.504 57.345 0.067 0.000 1.280 175 W CB 0.695 30.169 29.460 0.023 0.000 1.319 175 W HN -0.347 nan 8.180 nan 0.000 0.626 176 T N 2.425 117.212 114.554 0.387 0.000 2.928 176 T HA 0.339 4.693 4.350 0.008 0.000 0.296 176 T C -0.883 173.970 174.700 0.254 0.000 1.000 176 T CA -0.686 61.572 62.100 0.264 0.000 0.989 176 T CB 1.093 70.040 68.868 0.131 0.000 1.005 176 T HN 0.255 nan 8.240 nan 0.000 0.442 177 L N 4.993 126.315 121.223 0.165 0.000 2.369 177 L HA 0.341 4.686 4.340 0.008 0.000 0.279 177 L C 0.454 177.293 176.870 -0.052 0.000 1.108 177 L CA -0.170 54.594 54.840 -0.127 0.000 0.852 177 L CB 0.293 42.255 42.059 -0.162 0.000 1.169 177 L HN 0.758 nan 8.230 nan 0.000 0.452 178 L N 4.032 125.231 121.223 -0.039 0.000 2.425 178 L HA 0.255 4.599 4.340 0.008 0.000 0.215 178 L C 0.572 177.506 176.870 0.107 0.000 1.065 178 L CA 0.340 55.238 54.840 0.097 0.000 0.842 178 L CB -0.098 42.111 42.059 0.250 0.000 1.033 178 L HN 0.489 nan 8.230 nan 0.000 0.474 179 K N 0.809 121.205 120.400 -0.007 0.000 2.501 179 K HA 0.374 4.699 4.320 0.008 0.000 0.252 179 K C -1.524 175.013 176.600 -0.104 0.000 0.934 179 K CA -0.185 56.080 56.287 -0.037 0.000 0.797 179 K CB 2.945 35.400 32.500 -0.076 0.000 1.270 179 K HN -0.090 nan 8.250 nan 0.000 0.431 180 E N 2.059 122.217 120.200 -0.070 0.000 2.378 180 E HA 0.375 4.729 4.350 0.008 0.000 0.282 180 E C -1.664 174.925 176.600 -0.018 0.000 0.910 180 E CA -0.390 55.969 56.400 -0.068 0.000 0.816 180 E CB 1.070 30.717 29.700 -0.088 0.000 1.359 180 E HN 0.565 nan 8.360 nan 0.000 0.397 181 K N 1.826 122.242 120.400 0.027 0.000 2.345 181 K HA 0.590 4.914 4.320 0.008 0.000 0.255 181 K C -0.647 176.037 176.600 0.140 0.000 0.934 181 K CA -0.608 55.712 56.287 0.056 0.000 0.801 181 K CB 1.940 34.452 32.500 0.020 0.000 1.137 181 K HN 0.321 nan 8.250 nan 0.000 0.424 182 T N 2.539 117.144 114.554 0.085 0.000 2.791 182 T HA 0.607 4.961 4.350 0.008 0.000 0.288 182 T C -0.304 174.454 174.700 0.096 0.000 0.999 182 T CA -0.251 61.897 62.100 0.079 0.000 0.952 182 T CB 0.850 69.721 68.868 0.005 0.000 0.938 182 T HN 0.871 nan 8.240 nan 0.000 0.444 183 T N 0.229 114.883 114.554 0.167 0.000 2.916 183 T HA 0.760 5.114 4.350 0.008 0.000 0.298 183 T C 0.655 175.437 174.700 0.136 0.000 1.031 183 T CA 0.035 62.217 62.100 0.136 0.000 0.993 183 T CB 1.693 70.641 68.868 0.134 0.000 1.045 183 T HN 0.977 nan 8.240 nan 0.000 0.454 184 G N 1.237 110.086 108.800 0.083 0.000 2.536 184 G HA2 -0.014 3.951 3.960 0.008 0.000 0.280 184 G HA3 -0.014 3.951 3.960 0.008 0.000 0.280 184 G C 0.833 175.760 174.900 0.045 0.000 1.152 184 G CA 0.841 45.984 45.100 0.072 0.000 0.970 184 G HN 2.015 nan 8.290 nan 0.000 0.549 185 I N -0.028 120.571 120.570 0.047 0.000 3.974 185 I HA 0.763 4.937 4.170 0.008 0.000 0.334 185 I C 0.902 176.969 176.117 -0.083 0.000 1.437 185 I CA 1.123 62.429 61.300 0.009 0.000 1.113 185 I CB 0.496 38.531 38.000 0.058 0.000 1.063 185 I HN 1.593 nan 8.210 nan 0.000 0.400 186 V N 0.131 119.977 119.914 -0.112 0.000 2.555 186 V HA 0.775 4.899 4.120 0.008 0.000 0.302 186 V C -0.028 175.795 176.094 -0.451 0.000 1.038 186 V CA -0.361 61.699 62.300 -0.400 0.000 0.887 186 V CB 1.847 33.438 31.823 -0.387 0.000 0.991 186 V HN 0.476 nan 8.190 nan 0.000 0.434 187 S N 5.923 121.288 115.700 -0.558 0.000 2.433 187 S HA 0.667 5.142 4.470 0.008 0.000 0.310 187 S C -1.244 173.077 174.600 -0.466 0.000 1.097 187 S CA -0.377 57.610 58.200 -0.355 0.000 1.103 187 S CB 0.333 63.381 63.200 -0.254 0.000 0.992 187 S HN 0.645 nan 8.310 nan 0.000 0.469 188 Y N 3.867 124.070 120.300 -0.161 0.000 2.330 188 Y HA 0.604 5.159 4.550 0.008 0.000 0.336 188 Y C 0.954 176.718 175.900 -0.227 0.000 1.036 188 Y CA -0.751 57.219 58.100 -0.216 0.000 1.125 188 Y CB 1.027 39.410 38.460 -0.127 0.000 1.194 188 Y HN 0.458 nan 8.280 nan 0.000 0.469 189 R N 2.205 122.596 120.500 -0.182 0.000 2.837 189 R HA 0.729 5.073 4.340 0.008 0.000 0.271 189 R C -1.974 174.211 176.300 -0.192 0.000 0.993 189 R CA -1.368 54.609 56.100 -0.205 0.000 0.931 189 R CB 2.482 32.649 30.300 -0.223 0.000 1.206 189 R HN 0.503 nan 8.270 nan 0.000 0.474 190 L N 2.217 123.307 121.223 -0.221 0.000 2.446 190 L HA 0.443 4.788 4.340 0.008 0.000 0.268 190 L C -1.726 175.057 176.870 -0.145 0.000 0.975 190 L CA -0.381 54.416 54.840 -0.070 0.000 0.848 190 L CB 1.191 43.247 42.059 -0.004 0.000 1.225 190 L HN 0.509 nan 8.230 nan 0.000 0.410 191 Y N 2.120 122.424 120.300 0.007 0.000 2.567 191 Y HA 0.700 5.254 4.550 0.008 0.000 0.333 191 Y C -0.106 175.687 175.900 -0.178 0.000 1.106 191 Y CA -0.505 57.584 58.100 -0.019 0.000 1.157 191 Y CB 1.807 40.310 38.460 0.071 0.000 1.277 191 Y HN 0.538 nan 8.280 nan 0.000 0.490 192 Q N 1.598 121.397 119.800 -0.002 0.000 2.323 192 Q HA 0.315 4.659 4.340 0.008 0.000 0.271 192 Q C -1.485 174.348 176.000 -0.279 0.000 1.048 192 Q CA -0.970 54.736 55.803 -0.163 0.000 0.792 192 Q CB 1.276 29.971 28.738 -0.071 0.000 1.280 192 Q HN 0.669 nan 8.270 nan 0.000 0.441 193 N N 3.012 121.445 118.700 -0.444 0.000 2.421 193 N HA 0.180 4.925 4.740 0.008 0.000 0.260 193 N C -0.872 174.578 175.510 -0.100 0.000 1.173 193 N CA 0.210 53.039 53.050 -0.368 0.000 0.960 193 N CB 0.619 38.905 38.487 -0.335 0.000 1.273 193 N HN 0.589 nan 8.380 nan 0.000 0.497 194 L N 1.045 122.272 121.223 0.006 0.000 2.923 194 L HA 0.764 5.109 4.340 0.008 0.000 0.231 194 L C 0.881 177.784 176.870 0.056 0.000 1.300 194 L CA 0.500 55.353 54.840 0.021 0.000 1.184 194 L CB -1.867 40.213 42.059 0.035 0.000 1.511 194 L HN 0.972 nan 8.230 nan 0.000 0.448 195 E N 0.000 120.233 120.200 0.054 0.000 2.725 195 E HA 0.000 4.355 4.350 0.008 0.000 0.291 195 E CA 0.000 56.439 56.400 0.065 0.000 0.976 195 E CB 0.000 29.728 29.700 0.046 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440