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 3gkj_1_A DATA FIRST_RESID 23 DATA SEQUENCE QScVWYGEcG IAYGDKRYNc EYSGPPKPLP KDGYDLVQEL cPGFFFGQVS DATA SEQUENCE LccDVRQLQT LKDNLQLPLQ FLSRcPScFY NLLNLFcELT cSPRQSQFLQ DATA SEQUENCE VTATEDYVDP VTNQTKTNVK ELQYYVGQSF ANAMYNAcRD VEAPSSNDKA DATA SEQUENCE LGLLcGKDAD AcQATNWIEY MFNKDNGQAP FTITPVFSDF PVHGMEPMNN DATA SEQUENCE ATKGcDESVD EVTAPcScQD cSIVc 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 23 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 23 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 24 S N 0.758 116.386 115.700 -0.119 0.000 2.541 24 S HA 0.682 5.154 4.470 0.003 0.000 0.271 24 S C -0.743 173.748 174.600 -0.181 0.000 1.133 24 S CA -0.355 57.752 58.200 -0.153 0.000 0.876 24 S CB 1.169 64.266 63.200 -0.172 0.000 1.105 24 S HN 0.702 nan 8.310 nan 0.000 0.470 25 c N 2.227 120.727 118.600 -0.167 0.000 2.347 25 c HA 0.608 5.179 4.570 0.003 0.000 0.366 25 c C 1.940 175.908 174.090 -0.203 0.000 1.241 25 c CA -0.256 55.996 56.329 -0.128 0.000 2.360 25 c CB 0.801 43.403 42.510 0.153 0.000 2.290 25 c HN 0.830 nan 8.230 nan 0.000 0.587 26 V N -2.010 117.763 119.914 -0.236 0.000 3.572 26 V HA 0.404 4.525 4.120 0.003 0.000 0.260 26 V C -0.219 175.881 176.094 0.010 0.000 1.324 26 V CA 0.240 62.411 62.300 -0.215 0.000 1.068 26 V CB -0.232 31.373 31.823 -0.364 0.000 0.837 26 V HN 0.950 nan 8.190 nan 0.000 0.450 27 W N -0.930 120.402 121.300 0.054 0.000 3.047 27 W HA 0.825 5.486 4.660 0.002 0.000 0.341 27 W C -1.746 174.916 176.519 0.239 0.000 1.225 27 W CA -3.062 54.344 57.345 0.103 0.000 1.150 27 W CB 0.838 30.281 29.460 -0.028 0.000 1.470 27 W HN 0.020 nan 8.180 nan 0.000 0.578 28 Y N 1.771 122.245 120.300 0.291 0.000 2.299 28 Y HA 0.476 5.027 4.550 0.003 0.000 0.318 28 Y C 0.327 176.152 175.900 -0.126 0.000 1.205 28 Y CA 0.004 58.120 58.100 0.027 0.000 1.106 28 Y CB 1.127 39.429 38.460 -0.264 0.000 1.246 28 Y HN 1.633 nan 8.280 nan 0.000 0.415 29 G N 3.977 112.452 108.800 -0.542 0.000 2.781 29 G HA2 -0.137 3.825 3.960 0.003 0.000 0.683 29 G HA3 -0.137 3.825 3.960 0.003 0.000 0.683 29 G C -1.161 173.531 174.900 -0.345 0.000 1.390 29 G CA -0.495 44.366 45.100 -0.399 0.000 0.850 29 G HN 0.693 nan 8.290 nan 0.000 0.557 30 E N -0.732 119.287 120.200 -0.301 0.000 2.231 30 E HA 0.580 4.931 4.350 0.003 0.000 0.277 30 E C 0.346 176.746 176.600 -0.334 0.000 0.999 30 E CA -0.530 55.689 56.400 -0.301 0.000 0.827 30 E CB 1.743 31.292 29.700 -0.252 0.000 1.101 30 E HN 0.607 nan 8.360 nan 0.000 0.393 31 c N 1.410 119.777 118.600 -0.387 0.000 2.951 31 c HA 0.522 5.093 4.570 0.003 0.000 0.079 31 c C 1.020 174.772 174.090 -0.563 0.000 2.346 31 c CA -0.119 55.779 56.329 -0.719 0.000 1.858 31 c CB 0.255 42.380 42.510 -0.642 0.000 2.913 31 c HN 0.880 nan 8.230 nan 0.000 0.359 32 G N 0.881 109.516 108.800 -0.276 0.000 2.562 32 G HA2 0.473 4.434 3.960 0.003 0.000 0.275 32 G HA3 0.473 4.434 3.960 0.003 0.000 0.275 32 G C -0.371 174.590 174.900 0.102 0.000 1.196 32 G CA -0.218 44.975 45.100 0.155 0.000 0.908 32 G HN 0.472 nan 8.290 nan 0.000 0.524 33 I N 1.314 121.935 120.570 0.085 0.000 2.618 33 I HA 0.071 4.243 4.170 0.003 0.000 0.284 33 I C 1.398 177.460 176.117 -0.091 0.000 1.146 33 I CA -0.025 61.250 61.300 -0.042 0.000 1.425 33 I CB 1.009 39.002 38.000 -0.012 0.000 1.383 33 I HN 0.592 nan 8.210 nan 0.000 0.562 34 A N 7.665 130.249 122.820 -0.394 0.000 1.859 34 A HA 0.097 4.419 4.320 0.003 0.000 0.212 34 A C 0.298 177.894 177.584 0.021 0.000 1.238 34 A CA 1.066 52.821 52.037 -0.469 0.000 0.613 34 A CB 0.018 18.518 19.000 -0.834 0.000 0.904 34 A HN 0.753 nan 8.150 nan 0.000 0.457 35 Y N -5.326 114.890 120.300 -0.139 0.000 2.656 35 Y HA 0.528 5.080 4.550 0.003 0.000 0.334 35 Y C 0.728 176.590 175.900 -0.062 0.000 1.179 35 Y CA -1.224 56.839 58.100 -0.061 0.000 1.050 35 Y CB 0.070 38.508 38.460 -0.037 0.000 1.308 35 Y HN 1.248 nan 8.280 nan 0.000 0.456 36 G N 1.903 110.714 108.800 0.017 0.000 2.672 36 G HA2 -0.411 3.551 3.960 0.003 0.000 0.324 36 G HA3 -0.411 3.551 3.960 0.003 0.000 0.324 36 G C 0.190 174.996 174.900 -0.157 0.000 1.286 36 G CA 1.198 46.255 45.100 -0.072 0.000 1.004 36 G HN 1.533 nan 8.290 nan 0.000 0.548 37 D N 0.983 121.262 120.400 -0.203 0.000 2.395 37 D HA 0.279 4.921 4.640 0.003 0.000 0.226 37 D C 0.588 176.743 176.300 -0.243 0.000 1.146 37 D CA 0.222 54.116 54.000 -0.176 0.000 0.830 37 D CB 0.019 40.746 40.800 -0.122 0.000 0.958 37 D HN 0.585 nan 8.370 nan 0.000 0.501 38 K N 0.423 120.598 120.400 -0.375 0.000 2.164 38 K HA 0.507 4.829 4.320 0.003 0.000 0.258 38 K C 0.124 176.507 176.600 -0.362 0.000 0.951 38 K CA -0.813 55.215 56.287 -0.431 0.000 0.844 38 K CB 2.019 34.077 32.500 -0.737 0.000 1.099 38 K HN -0.117 nan 8.250 nan 0.000 0.435 39 R N 2.020 122.354 120.500 -0.277 0.000 2.711 39 R HA 0.313 4.655 4.340 0.003 0.000 0.284 39 R C -0.616 175.575 176.300 -0.182 0.000 0.968 39 R CA -0.854 55.104 56.100 -0.237 0.000 0.924 39 R CB 1.054 31.247 30.300 -0.179 0.000 1.162 39 R HN 0.563 nan 8.270 nan 0.000 0.465 40 Y N 0.707 120.968 120.300 -0.066 0.000 2.300 40 Y HA 0.121 4.672 4.550 0.002 0.000 0.328 40 Y C 1.078 176.766 175.900 -0.353 0.000 1.270 40 Y CA -0.342 57.623 58.100 -0.225 0.000 1.352 40 Y CB 0.719 39.049 38.460 -0.217 0.000 1.286 40 Y HN 0.313 nan 8.280 nan 0.000 0.536 41 N N 0.168 118.647 118.700 -0.368 0.000 2.493 41 N HA 0.234 4.975 4.740 0.003 0.000 0.275 41 N C -1.154 174.212 175.510 -0.239 0.000 1.186 41 N CA -0.463 52.315 53.050 -0.453 0.000 0.978 41 N CB 0.972 38.875 38.487 -0.973 0.000 1.184 41 N HN 0.518 nan 8.380 nan 0.000 0.487 42 c N 0.522 119.013 118.600 -0.182 0.000 2.514 42 c HA 0.156 4.727 4.570 0.003 0.000 0.392 42 c C 1.225 175.368 174.090 0.089 0.000 1.294 42 c CA -0.750 55.541 56.329 -0.063 0.000 1.957 42 c CB -0.824 41.651 42.510 -0.058 0.000 2.541 42 c HN 0.597 nan 8.230 nan 0.000 0.569 43 E N 1.334 121.586 120.200 0.087 0.000 2.414 43 E HA 0.168 4.519 4.350 0.003 0.000 0.263 43 E C -1.188 175.545 176.600 0.223 0.000 1.000 43 E CA 0.275 56.756 56.400 0.135 0.000 0.914 43 E CB 0.421 30.153 29.700 0.054 0.000 0.948 43 E HN 0.679 nan 8.360 nan 0.000 0.444 44 Y N 2.395 122.740 120.300 0.075 0.000 2.390 44 Y HA 0.175 4.726 4.550 0.002 0.000 0.324 44 Y C -0.552 175.354 175.900 0.010 0.000 1.151 44 Y CA -0.486 57.646 58.100 0.053 0.000 1.053 44 Y CB 1.252 39.780 38.460 0.113 0.000 1.277 44 Y HN 0.401 nan 8.280 nan 0.000 0.432 45 S N 2.421 117.760 115.700 -0.602 0.000 2.663 45 S HA 0.485 4.957 4.470 0.003 0.000 0.243 45 S C 0.572 174.757 174.600 -0.692 0.000 1.009 45 S CA 0.037 57.924 58.200 -0.521 0.000 0.988 45 S CB 0.115 63.150 63.200 -0.275 0.000 0.896 45 S HN 0.960 nan 8.310 nan 0.000 0.502 46 G N 2.486 110.457 108.800 -1.382 0.000 2.535 46 G HA2 0.574 4.536 3.960 0.003 0.000 0.282 46 G HA3 0.574 4.536 3.960 0.003 0.000 0.282 46 G C -2.784 171.871 174.900 -0.408 0.000 1.350 46 G CA -1.792 42.821 45.100 -0.812 0.000 1.039 46 G HN 0.292 nan 8.290 nan 0.000 0.509 47 P HA 0.226 nan 4.420 nan 0.000 0.272 47 P C -2.534 174.824 177.300 0.097 0.000 1.240 47 P CA -1.141 61.949 63.100 -0.017 0.000 0.791 47 P CB 0.489 32.179 31.700 -0.017 0.000 0.978 48 P HA 0.170 nan 4.420 nan 0.000 0.272 48 P C -0.576 176.726 177.300 0.003 0.000 1.230 48 P CA 0.195 63.329 63.100 0.057 0.000 0.788 48 P CB 0.591 32.289 31.700 -0.003 0.000 0.949 49 K N 1.954 122.343 120.400 -0.019 0.000 2.270 49 K HA 0.479 4.801 4.320 0.003 0.000 0.255 49 K C -2.548 174.065 176.600 0.022 0.000 0.936 49 K CA -2.346 53.899 56.287 -0.069 0.000 0.809 49 K CB 1.067 33.398 32.500 -0.282 0.000 1.131 49 K HN 0.245 nan 8.250 nan 0.000 0.427 50 P HA -0.042 nan 4.420 nan 0.000 0.264 50 P C -0.751 176.618 177.300 0.114 0.000 1.193 50 P CA -0.374 62.762 63.100 0.059 0.000 0.763 50 P CB 0.373 32.103 31.700 0.050 0.000 0.810 51 L N 7.563 128.890 121.223 0.173 0.000 2.416 51 L HA 0.297 4.638 4.340 0.003 0.000 0.272 51 L C -2.121 174.876 176.870 0.211 0.000 1.161 51 L CA -1.618 53.351 54.840 0.215 0.000 0.845 51 L CB -0.347 41.870 42.059 0.263 0.000 1.119 51 L HN 0.314 nan 8.230 nan 0.000 0.464 52 P HA 0.059 nan 4.420 nan 0.000 0.267 52 P C -0.059 177.136 177.300 -0.175 0.000 1.200 52 P CA -0.073 63.018 63.100 -0.016 0.000 0.772 52 P CB 0.454 32.145 31.700 -0.014 0.000 0.855 53 K N 1.470 121.611 120.400 -0.432 0.000 2.211 53 K HA -0.181 4.141 4.320 0.003 0.000 0.204 53 K C 1.033 177.364 176.600 -0.448 0.000 1.047 53 K CA 1.913 57.650 56.287 -0.917 0.000 0.935 53 K CB -0.432 31.681 32.500 -0.645 0.000 0.728 53 K HN 0.627 nan 8.250 nan 0.000 0.452 54 D N -0.552 119.728 120.400 -0.201 0.000 2.378 54 D HA -0.092 4.550 4.640 0.003 0.000 0.222 54 D C 1.429 177.714 176.300 -0.026 0.000 0.980 54 D CA 0.855 54.802 54.000 -0.088 0.000 0.907 54 D CB -0.285 40.480 40.800 -0.059 0.000 0.899 54 D HN 0.187 nan 8.370 nan 0.000 0.527 55 G N -1.330 107.481 108.800 0.018 0.000 3.126 55 G HA2 -0.059 3.902 3.960 0.003 0.000 0.224 55 G HA3 -0.059 3.902 3.960 0.003 0.000 0.224 55 G C 0.626 175.641 174.900 0.190 0.000 1.142 55 G CA -0.301 44.855 45.100 0.092 0.000 0.759 55 G HN 0.081 nan 8.290 nan 0.000 0.550 56 Y N 1.623 121.914 120.300 -0.014 0.000 2.224 56 Y HA -0.065 4.486 4.550 0.003 0.000 0.289 56 Y C 2.310 178.045 175.900 -0.275 0.000 1.146 56 Y CA 0.483 58.523 58.100 -0.100 0.000 1.182 56 Y CB -0.335 38.167 38.460 0.071 0.000 0.983 56 Y HN 0.160 nan 8.280 nan 0.000 0.524 57 D N -0.185 120.227 120.400 0.019 0.000 2.104 57 D HA -0.170 4.471 4.640 0.003 0.000 0.194 57 D C 2.426 178.684 176.300 -0.070 0.000 0.994 57 D CA 1.099 55.069 54.000 -0.049 0.000 0.830 57 D CB -0.520 40.276 40.800 -0.005 0.000 0.959 57 D HN 0.252 nan 8.370 nan 0.000 0.452 58 L N -0.056 121.150 121.223 -0.028 0.000 2.017 58 L HA -0.133 4.209 4.340 0.003 0.000 0.208 58 L C 2.542 179.397 176.870 -0.026 0.000 1.073 58 L CA 0.643 55.476 54.840 -0.012 0.000 0.745 58 L CB -0.300 41.766 42.059 0.011 0.000 0.894 58 L HN -0.034 nan 8.230 nan 0.000 0.432 59 V N -0.715 119.166 119.914 -0.055 0.000 2.427 59 V HA -0.282 3.840 4.120 0.003 0.000 0.248 59 V C 2.450 178.451 176.094 -0.154 0.000 1.051 59 V CA 1.662 63.935 62.300 -0.045 0.000 1.048 59 V CB -0.105 31.736 31.823 0.031 0.000 0.666 59 V HN 0.500 nan 8.190 nan 0.000 0.456 60 Q N -0.641 118.914 119.800 -0.409 0.000 2.124 60 Q HA -0.282 4.060 4.340 0.003 0.000 0.202 60 Q C 2.226 178.166 176.000 -0.100 0.000 0.977 60 Q CA 2.223 57.798 55.803 -0.380 0.000 0.850 60 Q CB -0.029 28.418 28.738 -0.484 0.000 0.901 60 Q HN 0.804 nan 8.270 nan 0.000 0.429 61 E N -0.081 120.083 120.200 -0.061 0.000 2.076 61 E HA -0.121 4.230 4.350 0.003 0.000 0.190 61 E C 1.836 178.478 176.600 0.069 0.000 0.979 61 E CA 0.517 56.927 56.400 0.016 0.000 0.807 61 E CB 0.191 29.901 29.700 0.016 0.000 0.761 61 E HN 0.271 nan 8.360 nan 0.000 0.454 62 L N -0.691 120.570 121.223 0.062 0.000 2.286 62 L HA 0.154 4.496 4.340 0.003 0.000 0.203 62 L C 0.819 177.736 176.870 0.078 0.000 1.068 62 L CA 0.086 54.984 54.840 0.096 0.000 0.811 62 L CB 0.790 42.905 42.059 0.094 0.000 0.989 62 L HN 0.171 nan 8.230 nan 0.000 0.467 63 c N 0.134 118.770 118.600 0.061 0.000 3.370 63 c HA 0.256 4.827 4.570 0.003 0.000 0.190 63 c C -1.345 172.762 174.090 0.028 0.000 1.647 63 c CA -0.815 55.513 56.329 -0.003 0.000 1.277 63 c CB 0.011 42.570 42.510 0.081 0.000 2.037 63 c HN 0.180 nan 8.230 nan 0.000 0.537 64 P HA -0.068 nan 4.420 nan 0.000 0.225 64 P C 1.621 179.048 177.300 0.212 0.000 1.148 64 P CA 1.556 64.755 63.100 0.165 0.000 0.779 64 P CB 0.148 31.942 31.700 0.157 0.000 0.780 65 G N -0.822 108.019 108.800 0.068 0.000 2.448 65 G HA2 -0.208 3.754 3.960 0.003 0.000 0.219 65 G HA3 -0.208 3.754 3.960 0.003 0.000 0.219 65 G C 1.233 176.314 174.900 0.302 0.000 1.127 65 G CA 0.087 45.233 45.100 0.077 0.000 0.766 65 G HN 0.284 nan 8.290 nan 0.000 0.552 66 F N -1.164 118.952 119.950 0.276 0.000 2.789 66 F HA 0.341 4.869 4.527 0.002 0.000 0.300 66 F C 0.823 176.671 175.800 0.081 0.000 1.132 66 F CA -0.778 57.322 58.000 0.166 0.000 1.404 66 F CB 0.305 39.361 39.000 0.094 0.000 1.114 66 F HN 0.044 nan 8.300 nan 0.000 0.584 67 F N 3.111 123.197 119.950 0.226 0.000 2.626 67 F HA 0.242 4.771 4.527 0.002 0.000 0.353 67 F C -0.500 175.385 175.800 0.142 0.000 1.230 67 F CA -0.845 57.190 58.000 0.058 0.000 1.298 67 F CB -0.502 38.516 39.000 0.030 0.000 1.670 67 F HN -0.087 nan 8.300 nan 0.000 0.633 68 F N 1.188 121.019 119.950 -0.200 0.000 2.713 68 F HA 0.787 5.315 4.527 0.002 0.000 0.311 68 F C 0.170 175.875 175.800 -0.159 0.000 1.141 68 F CA -0.608 57.248 58.000 -0.241 0.000 0.939 68 F CB 0.312 39.259 39.000 -0.089 0.000 1.325 68 F HN 0.429 nan 8.300 nan 0.000 0.453 69 G N 1.434 110.266 108.800 0.053 0.000 2.596 69 G HA2 -0.297 3.664 3.960 0.003 0.000 0.295 69 G HA3 -0.297 3.664 3.960 0.003 0.000 0.295 69 G C 0.393 175.238 174.900 -0.091 0.000 1.240 69 G CA 0.592 45.697 45.100 0.010 0.000 0.985 69 G HN 0.984 nan 8.290 nan 0.000 0.555 70 Q N 0.053 119.807 119.800 -0.078 0.000 2.482 70 Q HA 0.309 4.651 4.340 0.003 0.000 0.209 70 Q C 1.281 177.253 176.000 -0.047 0.000 0.961 70 Q CA 0.674 56.457 55.803 -0.034 0.000 0.945 70 Q CB 0.212 28.944 28.738 -0.011 0.000 1.012 70 Q HN 1.178 nan 8.270 nan 0.000 0.515 71 V N 1.391 121.198 119.914 -0.178 0.000 5.820 71 V HA -0.225 3.897 4.120 0.003 0.000 0.300 71 V C -0.170 175.880 176.094 -0.073 0.000 0.585 71 V CA 0.848 63.056 62.300 -0.153 0.000 0.629 71 V CB -2.475 29.328 31.823 -0.033 0.000 0.291 71 V HN 0.237 nan 8.190 nan 0.000 0.887 72 S N 2.590 118.212 115.700 -0.130 0.000 2.448 72 S HA 0.725 5.196 4.470 0.003 0.000 0.279 72 S C 0.002 174.539 174.600 -0.106 0.000 1.195 72 S CA -0.393 57.763 58.200 -0.073 0.000 1.051 72 S CB 1.014 64.173 63.200 -0.068 0.000 0.948 72 S HN 0.500 nan 8.310 nan 0.000 0.493 73 L N 1.340 122.547 121.223 -0.028 0.000 2.327 73 L HA 0.484 4.825 4.340 0.003 0.000 0.258 73 L C -0.137 176.801 176.870 0.113 0.000 1.024 73 L CA -0.937 53.870 54.840 -0.054 0.000 0.825 73 L CB 1.802 43.828 42.059 -0.055 0.000 1.386 73 L HN 0.578 nan 8.230 nan 0.000 0.417 74 c N 0.695 119.350 118.600 0.093 0.000 2.525 74 c HA 0.267 4.838 4.570 0.003 0.000 0.313 74 c C 0.592 174.850 174.090 0.280 0.000 1.311 74 c CA -0.896 55.601 56.329 0.281 0.000 1.725 74 c CB -1.620 40.977 42.510 0.145 0.000 1.926 74 c HN 0.725 nan 8.230 nan 0.000 0.595 75 c N -0.258 118.389 118.600 0.079 0.000 2.898 75 c HA 0.856 5.428 4.570 0.003 0.000 0.304 75 c C -0.476 173.369 174.090 -0.409 0.000 1.237 75 c CA -0.759 55.450 56.329 -0.200 0.000 1.529 75 c CB 1.400 43.894 42.510 -0.027 0.000 2.021 75 c HN 0.538 nan 8.230 nan 0.000 0.474 76 D N 1.046 121.070 120.400 -0.628 0.000 2.549 76 D HA 0.349 4.990 4.640 0.003 0.000 0.270 76 D C 1.042 177.234 176.300 -0.179 0.000 1.181 76 D CA -0.713 53.050 54.000 -0.396 0.000 1.070 76 D CB 0.727 41.237 40.800 -0.484 0.000 1.154 76 D HN 0.302 nan 8.370 nan 0.000 0.602 77 V N -0.098 119.759 119.914 -0.096 0.000 2.407 77 V HA -0.211 3.911 4.120 0.003 0.000 0.248 77 V C 2.673 178.718 176.094 -0.082 0.000 1.055 77 V CA 2.135 64.402 62.300 -0.055 0.000 1.049 77 V CB -0.908 30.898 31.823 -0.028 0.000 0.662 77 V HN 0.553 nan 8.190 nan 0.000 0.455 78 R N 0.488 120.918 120.500 -0.116 0.000 2.096 78 R HA -0.210 4.132 4.340 0.003 0.000 0.240 78 R C 2.291 178.506 176.300 -0.140 0.000 1.139 78 R CA 1.965 57.990 56.100 -0.124 0.000 0.952 78 R CB -0.536 29.678 30.300 -0.144 0.000 0.854 78 R HN 0.606 nan 8.270 nan 0.000 0.436 79 Q N -0.354 119.335 119.800 -0.185 0.000 2.084 79 Q HA -0.131 4.210 4.340 0.003 0.000 0.202 79 Q C 2.207 178.146 176.000 -0.102 0.000 0.978 79 Q CA 1.738 57.431 55.803 -0.184 0.000 0.844 79 Q CB -0.137 28.452 28.738 -0.249 0.000 0.898 79 Q HN 0.364 nan 8.270 nan 0.000 0.426 80 L N 0.189 121.373 121.223 -0.066 0.000 2.056 80 L HA -0.234 4.108 4.340 0.003 0.000 0.207 80 L C 2.574 179.432 176.870 -0.021 0.000 1.078 80 L CA 1.021 55.853 54.840 -0.014 0.000 0.749 80 L CB -0.289 41.776 42.059 0.011 0.000 0.901 80 L HN 0.231 nan 8.230 nan 0.000 0.433 81 Q N -0.187 119.589 119.800 -0.040 0.000 2.084 81 Q HA -0.181 4.160 4.340 0.003 0.000 0.202 81 Q C 2.091 178.061 176.000 -0.051 0.000 0.978 81 Q CA 2.410 58.189 55.803 -0.039 0.000 0.844 81 Q CB -0.370 28.340 28.738 -0.047 0.000 0.898 81 Q HN 0.347 nan 8.270 nan 0.000 0.426 82 T N 0.856 115.365 114.554 -0.075 0.000 2.746 82 T HA -0.130 4.221 4.350 0.003 0.000 0.267 82 T C 1.585 176.235 174.700 -0.083 0.000 1.039 82 T CA 1.154 63.198 62.100 -0.093 0.000 1.142 82 T CB -0.403 68.388 68.868 -0.127 0.000 0.866 82 T HN 0.271 nan 8.240 nan 0.000 0.444 83 L N 1.724 122.908 121.223 -0.064 0.000 2.012 83 L HA -0.060 4.281 4.340 0.003 0.000 0.210 83 L C 2.342 179.204 176.870 -0.015 0.000 1.073 83 L CA 1.987 56.800 54.840 -0.044 0.000 0.748 83 L CB -0.647 41.418 42.059 0.010 0.000 0.891 83 L HN 0.117 nan 8.230 nan 0.000 0.431 84 K N -0.828 119.576 120.400 0.006 0.000 2.063 84 K HA -0.228 4.094 4.320 0.003 0.000 0.208 84 K C 1.739 178.346 176.600 0.012 0.000 1.048 84 K CA 1.988 58.292 56.287 0.028 0.000 0.928 84 K CB -0.230 32.283 32.500 0.022 0.000 0.713 84 K HN 0.405 nan 8.250 nan 0.000 0.442 85 D N 0.442 120.831 120.400 -0.018 0.000 2.178 85 D HA -0.116 4.525 4.640 0.003 0.000 0.202 85 D C 1.287 177.570 176.300 -0.030 0.000 0.974 85 D CA 0.819 54.802 54.000 -0.028 0.000 0.841 85 D CB -0.224 40.548 40.800 -0.046 0.000 0.953 85 D HN 0.278 nan 8.370 nan 0.000 0.478 86 N N 0.293 118.965 118.700 -0.046 0.000 2.461 86 N HA -0.040 4.702 4.740 0.003 0.000 0.188 86 N C 1.026 176.527 175.510 -0.015 0.000 1.134 86 N CA -0.011 53.003 53.050 -0.061 0.000 0.878 86 N CB 0.378 38.786 38.487 -0.132 0.000 0.972 86 N HN 0.097 nan 8.380 nan 0.000 0.456 87 L N 1.318 122.566 121.223 0.042 0.000 2.554 87 L HA 0.062 4.403 4.340 0.003 0.000 0.226 87 L C 2.117 179.071 176.870 0.140 0.000 1.137 87 L CA 0.865 55.795 54.840 0.150 0.000 0.863 87 L CB -0.498 41.707 42.059 0.243 0.000 0.985 87 L HN 0.090 nan 8.230 nan 0.000 0.451 88 Q N -0.871 118.965 119.800 0.061 0.000 2.061 88 Q HA -0.198 4.143 4.340 0.003 0.000 0.204 88 Q C 2.141 178.157 176.000 0.026 0.000 0.984 88 Q CA 1.485 57.300 55.803 0.020 0.000 0.846 88 Q CB -0.118 28.617 28.738 -0.004 0.000 0.902 88 Q HN 0.467 nan 8.270 nan 0.000 0.421 89 L N -0.150 121.124 121.223 0.086 0.000 2.095 89 L HA -0.070 4.271 4.340 0.003 0.000 0.204 89 L C -0.727 176.297 176.870 0.258 0.000 1.080 89 L CA 0.650 55.574 54.840 0.140 0.000 0.759 89 L CB -1.350 40.845 42.059 0.226 0.000 0.914 89 L HN 0.137 nan 8.230 nan 0.000 0.439 90 P HA -0.188 nan 4.420 nan 0.000 0.215 90 P C 1.788 179.313 177.300 0.374 0.000 1.153 90 P CA 1.109 64.492 63.100 0.471 0.000 0.853 90 P CB 0.099 32.143 31.700 0.574 0.000 0.788 91 L N -0.357 120.973 121.223 0.179 0.000 2.083 91 L HA -0.165 4.176 4.340 0.003 0.000 0.209 91 L C 2.485 179.269 176.870 -0.143 0.000 1.083 91 L CA 1.801 56.555 54.840 -0.143 0.000 0.752 91 L CB -1.785 40.144 42.059 -0.217 0.000 0.899 91 L HN -0.065 nan 8.230 nan 0.000 0.433 92 Q N -0.946 118.735 119.800 -0.198 0.000 2.152 92 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 92 Q C 1.797 177.446 176.000 -0.585 0.000 0.985 92 Q CA 2.245 57.749 55.803 -0.499 0.000 0.863 92 Q CB -0.210 28.038 28.738 -0.817 0.000 0.904 92 Q HN 0.533 nan 8.270 nan 0.000 0.422 93 F N -2.249 117.740 119.950 0.064 0.000 2.694 93 F HA 0.255 4.784 4.527 0.003 0.000 0.292 93 F C 1.137 176.973 175.800 0.060 0.000 1.121 93 F CA -0.079 57.955 58.000 0.057 0.000 1.352 93 F CB 0.625 39.668 39.000 0.073 0.000 1.107 93 F HN -0.054 nan 8.300 nan 0.000 0.597 94 L N -0.645 120.716 121.223 0.230 0.000 2.858 94 L HA 0.128 4.470 4.340 0.003 0.000 0.251 94 L C 2.198 179.128 176.870 0.100 0.000 1.149 94 L CA 0.287 55.258 54.840 0.219 0.000 0.955 94 L CB -0.114 42.186 42.059 0.402 0.000 1.289 94 L HN 0.078 nan 8.230 nan 0.000 0.542 95 S N 0.260 115.933 115.700 -0.045 0.000 2.399 95 S HA -0.181 4.290 4.470 0.003 0.000 0.231 95 S C 1.961 176.518 174.600 -0.072 0.000 1.022 95 S CA 0.813 58.910 58.200 -0.171 0.000 0.983 95 S CB -0.266 62.802 63.200 -0.220 0.000 0.803 95 S HN 0.429 nan 8.310 nan 0.000 0.480 96 R N -0.286 120.200 120.500 -0.023 0.000 2.235 96 R HA 0.129 4.471 4.340 0.003 0.000 0.213 96 R C 0.464 176.772 176.300 0.013 0.000 1.059 96 R CA 0.680 56.774 56.100 -0.010 0.000 0.997 96 R CB -0.398 29.898 30.300 -0.006 0.000 0.884 96 R HN 0.466 nan 8.270 nan 0.000 0.462 97 c N 1.664 120.290 118.600 0.045 0.000 2.357 97 c HA 0.394 4.965 4.570 0.003 0.000 0.300 97 c C -1.684 172.475 174.090 0.115 0.000 1.074 97 c CA -2.524 53.843 56.329 0.063 0.000 1.566 97 c CB 0.638 43.184 42.510 0.059 0.000 1.791 97 c HN 0.174 nan 8.230 nan 0.000 0.415 98 P HA -0.102 nan 4.420 nan 0.000 0.216 98 P C 1.751 179.170 177.300 0.199 0.000 1.150 98 P CA 1.464 64.653 63.100 0.149 0.000 0.837 98 P CB 0.218 31.961 31.700 0.072 0.000 0.786 99 S N -0.946 114.827 115.700 0.120 0.000 2.368 99 S HA -0.207 4.264 4.470 0.003 0.000 0.225 99 S C 2.128 176.844 174.600 0.193 0.000 1.030 99 S CA 1.407 59.686 58.200 0.131 0.000 0.999 99 S CB -1.544 61.691 63.200 0.057 0.000 0.844 99 S HN 0.329 nan 8.310 nan 0.000 0.459 100 c N 1.194 119.893 118.600 0.166 0.000 2.413 100 c HA -0.116 4.456 4.570 0.003 0.000 0.276 100 c C 2.266 176.509 174.090 0.255 0.000 1.236 100 c CA 0.877 57.313 56.329 0.177 0.000 1.735 100 c CB -1.571 41.030 42.510 0.152 0.000 2.031 100 c HN 0.565 nan 8.230 nan 0.000 0.474 101 F N 0.087 120.139 119.950 0.170 0.000 2.171 101 F HA -0.039 4.490 4.527 0.003 0.000 0.300 101 F C 2.132 178.058 175.800 0.211 0.000 1.090 101 F CA 2.023 60.140 58.000 0.194 0.000 1.293 101 F CB -0.978 38.122 39.000 0.167 0.000 1.013 101 F HN 0.464 nan 8.300 nan 0.000 0.486 102 Y N 1.666 122.025 120.300 0.098 0.000 2.097 102 Y HA -0.314 4.237 4.550 0.003 0.000 0.282 102 Y C 2.303 178.175 175.900 -0.046 0.000 1.152 102 Y CA 2.352 60.463 58.100 0.018 0.000 1.136 102 Y CB -0.925 37.576 38.460 0.068 0.000 0.975 102 Y HN 0.064 nan 8.280 nan 0.000 0.498 103 N N 0.291 118.957 118.700 -0.056 0.000 2.166 103 N HA -0.170 4.571 4.740 0.003 0.000 0.186 103 N C 1.884 177.315 175.510 -0.132 0.000 1.019 103 N CA 1.405 54.350 53.050 -0.176 0.000 0.856 103 N CB -0.687 37.666 38.487 -0.222 0.000 0.993 103 N HN 0.405 nan 8.380 nan 0.000 0.426 104 L N 1.549 122.673 121.223 -0.165 0.000 2.017 104 L HA -0.013 4.328 4.340 0.003 0.000 0.208 104 L C 2.147 178.851 176.870 -0.278 0.000 1.073 104 L CA 1.206 55.897 54.840 -0.248 0.000 0.745 104 L CB -0.759 41.214 42.059 -0.144 0.000 0.894 104 L HN 0.123 nan 8.230 nan 0.000 0.432 105 L N -0.430 120.590 121.223 -0.338 0.000 2.042 105 L HA -0.272 4.069 4.340 0.003 0.000 0.210 105 L C 2.200 179.001 176.870 -0.115 0.000 1.076 105 L CA 1.568 56.284 54.840 -0.206 0.000 0.749 105 L CB -0.488 41.391 42.059 -0.301 0.000 0.893 105 L HN 0.455 nan 8.230 nan 0.000 0.432 106 N N -0.121 118.447 118.700 -0.220 0.000 2.188 106 N HA -0.197 4.544 4.740 0.003 0.000 0.184 106 N C 1.683 177.120 175.510 -0.122 0.000 1.018 106 N CA 1.002 53.937 53.050 -0.192 0.000 0.858 106 N CB -0.407 37.919 38.487 -0.268 0.000 0.989 106 N HN 0.222 nan 8.380 nan 0.000 0.426 107 L N 0.119 121.257 121.223 -0.140 0.000 2.042 107 L HA -0.104 4.238 4.340 0.003 0.000 0.210 107 L C 1.661 178.483 176.870 -0.080 0.000 1.076 107 L CA 1.621 56.306 54.840 -0.259 0.000 0.749 107 L CB -0.557 41.264 42.059 -0.396 0.000 0.893 107 L HN -0.050 nan 8.230 nan 0.000 0.432 108 F N -1.382 118.650 119.950 0.138 0.000 2.206 108 F HA -0.095 4.433 4.527 0.002 0.000 0.298 108 F C 2.641 178.534 175.800 0.155 0.000 1.090 108 F CA 0.910 59.008 58.000 0.164 0.000 1.323 108 F CB -1.572 37.493 39.000 0.109 0.000 1.028 108 F HN 0.146 nan 8.300 nan 0.000 0.492 109 c N 0.081 118.841 118.600 0.268 0.000 2.413 109 c HA -0.151 4.420 4.570 0.003 0.000 0.276 109 c C 2.799 177.142 174.090 0.422 0.000 1.248 109 c CA 0.913 57.412 56.329 0.283 0.000 1.742 109 c CB -0.708 41.853 42.510 0.086 0.000 2.017 109 c HN 0.396 nan 8.230 nan 0.000 0.481 110 E N 0.434 120.816 120.200 0.304 0.000 2.047 110 E HA -0.169 4.183 4.350 0.003 0.000 0.191 110 E C 2.033 178.843 176.600 0.350 0.000 0.987 110 E CA 0.905 57.531 56.400 0.378 0.000 0.799 110 E CB -0.692 29.060 29.700 0.086 0.000 0.752 110 E HN 0.577 nan 8.360 nan 0.000 0.449 111 L N 1.163 122.499 121.223 0.187 0.000 2.012 111 L HA -0.152 4.189 4.340 0.003 0.000 0.210 111 L C 2.156 179.146 176.870 0.200 0.000 1.073 111 L CA 2.026 56.848 54.840 -0.030 0.000 0.748 111 L CB -0.886 41.144 42.059 -0.049 0.000 0.891 111 L HN 0.024 nan 8.230 nan 0.000 0.431 112 T N -1.893 112.884 114.554 0.373 0.000 2.812 112 T HA -0.112 4.240 4.350 0.003 0.000 0.264 112 T C 1.620 176.576 174.700 0.427 0.000 1.042 112 T CA 1.614 64.008 62.100 0.490 0.000 1.140 112 T CB -0.324 68.731 68.868 0.312 0.000 0.870 112 T HN 0.491 nan 8.240 nan 0.000 0.445 113 c N 0.703 119.469 118.600 0.277 0.000 3.757 113 c HA 0.436 5.007 4.570 0.003 0.000 0.358 113 c C 1.242 175.225 174.090 -0.178 0.000 1.484 113 c CA -1.166 55.221 56.329 0.095 0.000 1.862 113 c CB -0.338 42.243 42.510 0.120 0.000 2.654 113 c HN 0.484 nan 8.230 nan 0.000 0.699 114 S N 3.314 118.965 115.700 -0.081 0.000 2.563 114 S HA 0.045 4.516 4.470 0.003 0.000 0.294 114 S C -0.910 173.560 174.600 -0.216 0.000 1.279 114 S CA -0.317 57.765 58.200 -0.196 0.000 1.069 114 S CB 0.767 64.141 63.200 0.289 0.000 0.828 114 S HN 0.406 nan 8.310 nan 0.000 0.497 115 P HA -0.039 nan 4.420 nan 0.000 0.237 115 P C 0.227 177.462 177.300 -0.108 0.000 1.178 115 P CA 0.599 63.610 63.100 -0.149 0.000 0.766 115 P CB -0.120 31.497 31.700 -0.139 0.000 0.876 116 R N -0.653 119.794 120.500 -0.089 0.000 2.633 116 R HA 0.295 4.636 4.340 0.003 0.000 0.348 116 R C 1.319 177.392 176.300 -0.378 0.000 1.100 116 R CA -0.402 55.628 56.100 -0.117 0.000 1.068 116 R CB -0.503 29.809 30.300 0.021 0.000 1.351 116 R HN 0.072 nan 8.270 nan 0.000 0.575 117 Q N 1.489 120.973 119.800 -0.527 0.000 2.118 117 Q HA -0.239 4.103 4.340 0.003 0.000 0.211 117 Q C 1.885 177.346 176.000 -0.899 0.000 0.998 117 Q CA 2.793 58.014 55.803 -0.971 0.000 0.872 117 Q CB -0.137 28.214 28.738 -0.646 0.000 0.925 117 Q HN 0.569 nan 8.270 nan 0.000 0.414 118 S N 0.100 115.495 115.700 -0.509 0.000 2.442 118 S HA -0.194 4.277 4.470 0.003 0.000 0.236 118 S C 1.686 176.104 174.600 -0.303 0.000 1.007 118 S CA 1.045 59.030 58.200 -0.359 0.000 0.965 118 S CB -0.171 62.880 63.200 -0.248 0.000 0.773 118 S HN 0.372 nan 8.310 nan 0.000 0.504 119 Q N 0.176 119.791 119.800 -0.308 0.000 2.230 119 Q HA 0.023 4.364 4.340 0.003 0.000 0.202 119 Q C 1.270 177.247 176.000 -0.038 0.000 0.963 119 Q CA 1.438 57.164 55.803 -0.129 0.000 0.866 119 Q CB -0.190 28.556 28.738 0.013 0.000 0.931 119 Q HN 0.990 nan 8.270 nan 0.000 0.452 120 F N -2.609 117.319 119.950 -0.035 0.000 2.856 120 F HA 0.416 4.944 4.527 0.002 0.000 0.338 120 F C -0.207 175.699 175.800 0.178 0.000 1.100 120 F CA -0.582 57.471 58.000 0.087 0.000 1.150 120 F CB 0.280 39.373 39.000 0.154 0.000 1.101 120 F HN -0.271 nan 8.300 nan 0.000 0.548 121 L N 2.387 123.532 121.223 -0.130 0.000 2.381 121 L HA 0.564 4.906 4.340 0.003 0.000 0.268 121 L C -0.919 175.895 176.870 -0.094 0.000 0.997 121 L CA -0.790 53.979 54.840 -0.119 0.000 0.818 121 L CB 2.307 44.086 42.059 -0.468 0.000 1.310 121 L HN 0.225 nan 8.230 nan 0.000 0.416 122 Q N 2.531 122.335 119.800 0.007 0.000 2.274 122 Q HA 0.437 4.778 4.340 0.003 0.000 0.268 122 Q C -1.654 174.326 176.000 -0.033 0.000 1.015 122 Q CA -0.633 55.168 55.803 -0.003 0.000 0.775 122 Q CB 2.577 31.385 28.738 0.118 0.000 1.256 122 Q HN 0.463 nan 8.270 nan 0.000 0.442 123 V N 3.873 123.744 119.914 -0.073 0.000 2.585 123 V HA 0.082 4.204 4.120 0.003 0.000 0.296 123 V C 1.214 177.291 176.094 -0.029 0.000 1.035 123 V CA 1.144 63.408 62.300 -0.059 0.000 1.084 123 V CB 0.993 32.776 31.823 -0.068 0.000 0.953 123 V HN 1.039 nan 8.190 nan 0.000 0.483 124 T N 0.531 115.076 114.554 -0.015 0.000 2.975 124 T HA 0.608 4.960 4.350 0.003 0.000 0.261 124 T C 0.238 174.931 174.700 -0.011 0.000 0.984 124 T CA 0.456 62.553 62.100 -0.005 0.000 0.911 124 T CB 0.586 69.461 68.868 0.013 0.000 1.127 124 T HN 1.046 nan 8.240 nan 0.000 0.514 125 A N 1.290 124.096 122.820 -0.023 0.000 2.547 125 A HA 0.754 5.076 4.320 0.003 0.000 0.297 125 A C -0.339 177.196 177.584 -0.081 0.000 1.056 125 A CA -0.538 51.476 52.037 -0.039 0.000 0.688 125 A CB 1.476 20.464 19.000 -0.021 0.000 1.282 125 A HN 0.616 nan 8.150 nan 0.000 0.400 126 T N -1.077 113.422 114.554 -0.091 0.000 2.865 126 T HA 0.871 5.223 4.350 0.003 0.000 0.294 126 T C -0.856 173.766 174.700 -0.129 0.000 1.119 126 T CA -0.275 61.748 62.100 -0.128 0.000 1.007 126 T CB 1.946 70.764 68.868 -0.084 0.000 1.225 126 T HN 1.345 nan 8.240 nan 0.000 0.515 127 E N 0.133 120.241 120.200 -0.153 0.000 2.412 127 E HA 0.434 4.785 4.350 0.003 0.000 0.279 127 E C -1.805 174.764 176.600 -0.051 0.000 0.984 127 E CA -0.928 55.414 56.400 -0.096 0.000 0.788 127 E CB 1.211 30.849 29.700 -0.104 0.000 1.277 127 E HN 0.426 nan 8.360 nan 0.000 0.455 128 D N 0.956 121.348 120.400 -0.013 0.000 2.443 128 D HA 0.082 4.724 4.640 0.003 0.000 0.239 128 D C -1.268 175.078 176.300 0.077 0.000 1.136 128 D CA 0.607 54.619 54.000 0.020 0.000 0.879 128 D CB 0.250 41.050 40.800 0.001 0.000 1.195 128 D HN 0.345 nan 8.370 nan 0.000 0.443 129 Y N 1.987 122.274 120.300 -0.022 0.000 2.364 129 Y HA 0.430 4.981 4.550 0.002 0.000 0.340 129 Y C -0.894 175.005 175.900 -0.002 0.000 0.975 129 Y CA -0.969 57.128 58.100 -0.005 0.000 1.089 129 Y CB 1.132 39.591 38.460 -0.001 0.000 1.192 129 Y HN 0.164 nan 8.280 nan 0.000 0.454 130 V N 3.548 123.058 119.914 -0.673 0.000 2.448 130 V HA 0.373 4.494 4.120 0.003 0.000 0.295 130 V C -0.356 175.274 176.094 -0.773 0.000 1.025 130 V CA -0.971 61.020 62.300 -0.515 0.000 0.859 130 V CB 1.622 33.291 31.823 -0.256 0.000 0.988 130 V HN 0.864 nan 8.190 nan 0.000 0.431 131 D N 7.134 127.263 120.400 -0.452 0.000 2.358 131 D HA 0.183 4.825 4.640 0.003 0.000 0.258 131 D C -1.315 174.884 176.300 -0.168 0.000 1.223 131 D CA -1.276 52.579 54.000 -0.243 0.000 0.886 131 D CB 2.214 42.996 40.800 -0.030 0.000 1.120 131 D HN 0.451 nan 8.370 nan 0.000 0.482 132 P HA -0.170 nan 4.420 nan 0.000 0.218 132 P C 1.420 178.690 177.300 -0.050 0.000 1.148 132 P CA 0.538 63.588 63.100 -0.084 0.000 0.822 132 P CB 0.377 32.045 31.700 -0.052 0.000 0.784 133 V N 0.157 120.052 119.914 -0.032 0.000 2.500 133 V HA -0.066 4.056 4.120 0.003 0.000 0.243 133 V C 2.260 178.342 176.094 -0.020 0.000 1.039 133 V CA 2.630 64.919 62.300 -0.019 0.000 1.053 133 V CB -1.149 30.670 31.823 -0.007 0.000 0.695 133 V HN 0.249 nan 8.190 nan 0.000 0.463 134 T N -3.752 110.789 114.554 -0.021 0.000 3.037 134 T HA 0.136 4.488 4.350 0.003 0.000 0.251 134 T C 1.000 175.684 174.700 -0.026 0.000 1.079 134 T CA 0.741 62.831 62.100 -0.017 0.000 1.067 134 T CB -0.630 68.235 68.868 -0.005 0.000 0.948 134 T HN 0.664 nan 8.240 nan 0.000 0.496 135 N N 1.066 119.739 118.700 -0.046 0.000 2.713 135 N HA -0.150 4.591 4.740 0.003 0.000 0.251 135 N C -0.855 174.627 175.510 -0.047 0.000 1.117 135 N CA 0.240 53.255 53.050 -0.057 0.000 0.770 135 N CB -0.717 37.744 38.487 -0.044 0.000 1.137 135 N HN 0.490 nan 8.380 nan 0.000 0.566 136 Q N 0.898 120.678 119.800 -0.032 0.000 2.313 136 Q HA 0.144 4.485 4.340 0.003 0.000 0.266 136 Q C 0.170 176.163 176.000 -0.013 0.000 0.989 136 Q CA 0.738 56.535 55.803 -0.010 0.000 0.890 136 Q CB 0.820 29.566 28.738 0.013 0.000 1.200 136 Q HN 0.083 nan 8.270 nan 0.000 0.396 137 T N 3.646 118.200 114.554 0.000 0.000 2.817 137 T HA 0.383 4.735 4.350 0.003 0.000 0.293 137 T C 0.324 175.069 174.700 0.074 0.000 0.964 137 T CA -0.396 61.712 62.100 0.014 0.000 1.085 137 T CB 1.022 69.891 68.868 0.002 0.000 0.921 137 T HN 0.290 nan 8.240 nan 0.000 0.502 138 K N 1.108 121.600 120.400 0.153 0.000 2.246 138 K HA 0.714 5.035 4.320 0.003 0.000 0.239 138 K C -0.614 176.074 176.600 0.146 0.000 1.089 138 K CA -0.997 55.391 56.287 0.168 0.000 0.892 138 K CB 1.485 34.119 32.500 0.222 0.000 1.334 138 K HN 0.378 nan 8.250 nan 0.000 0.507 139 T N 1.443 116.055 114.554 0.096 0.000 2.881 139 T HA 0.288 4.640 4.350 0.003 0.000 0.291 139 T C -0.946 173.747 174.700 -0.012 0.000 0.990 139 T CA -0.903 61.221 62.100 0.040 0.000 0.976 139 T CB 0.674 69.552 68.868 0.016 0.000 0.970 139 T HN 0.347 nan 8.240 nan 0.000 0.438 140 N N 2.014 120.678 118.700 -0.060 0.000 2.497 140 N HA 0.150 4.891 4.740 0.003 0.000 0.268 140 N C -0.138 175.218 175.510 -0.257 0.000 1.171 140 N CA -0.204 52.729 53.050 -0.195 0.000 0.948 140 N CB 1.029 39.280 38.487 -0.394 0.000 1.069 140 N HN 0.332 nan 8.380 nan 0.000 0.460 141 V N 3.610 123.388 119.914 -0.226 0.000 2.381 141 V HA 0.017 4.138 4.120 0.003 0.000 0.257 141 V C 1.685 177.555 176.094 -0.374 0.000 1.057 141 V CA 0.081 62.256 62.300 -0.208 0.000 1.013 141 V CB 0.533 32.337 31.823 -0.031 0.000 1.069 141 V HN 0.671 nan 8.190 nan 0.000 0.484 142 K N 3.594 123.782 120.400 -0.354 0.000 2.137 142 K HA 0.103 4.424 4.320 0.003 0.000 0.202 142 K C 0.726 177.341 176.600 0.026 0.000 1.052 142 K CA 0.856 56.945 56.287 -0.330 0.000 0.961 142 K CB 0.464 32.783 32.500 -0.301 0.000 0.741 142 K HN 0.768 nan 8.250 nan 0.000 0.452 143 E N -0.068 120.142 120.200 0.016 0.000 2.392 143 E HA 0.350 4.702 4.350 0.003 0.000 0.279 143 E C -1.770 174.870 176.600 0.067 0.000 0.964 143 E CA -0.807 55.665 56.400 0.120 0.000 0.777 143 E CB 1.416 31.181 29.700 0.108 0.000 1.249 143 E HN 0.177 nan 8.360 nan 0.000 0.449 144 L N -0.040 121.243 121.223 0.100 0.000 2.479 144 L HA 0.666 5.008 4.340 0.003 0.000 0.255 144 L C -1.396 175.492 176.870 0.031 0.000 1.026 144 L CA -1.030 53.828 54.840 0.030 0.000 0.842 144 L CB 2.000 44.036 42.059 -0.038 0.000 1.444 144 L HN 0.545 nan 8.230 nan 0.000 0.409 145 Q N 1.065 120.871 119.800 0.009 0.000 2.282 145 Q HA 0.436 4.778 4.340 0.003 0.000 0.260 145 Q C -1.994 174.009 176.000 0.006 0.000 0.964 145 Q CA -0.597 55.186 55.803 -0.033 0.000 0.880 145 Q CB 1.699 30.399 28.738 -0.064 0.000 1.286 145 Q HN 0.590 nan 8.270 nan 0.000 0.445 146 Y N 4.123 124.291 120.300 -0.219 0.000 2.326 146 Y HA 0.342 4.894 4.550 0.003 0.000 0.331 146 Y C -1.866 173.882 175.900 -0.252 0.000 0.962 146 Y CA -1.664 56.376 58.100 -0.100 0.000 1.167 146 Y CB 0.567 38.981 38.460 -0.076 0.000 1.148 146 Y HN 0.647 nan 8.280 nan 0.000 0.463 147 Y N 5.319 125.794 120.300 0.293 0.000 2.504 147 Y HA 0.423 4.975 4.550 0.003 0.000 0.351 147 Y C -0.006 175.821 175.900 -0.122 0.000 0.988 147 Y CA -0.344 57.782 58.100 0.043 0.000 1.239 147 Y CB 0.664 39.196 38.460 0.120 0.000 1.128 147 Y HN 0.255 nan 8.280 nan 0.000 0.525 148 V N 3.269 122.992 119.914 -0.318 0.000 2.435 148 V HA 0.486 4.607 4.120 0.003 0.000 0.290 148 V C 0.709 176.739 176.094 -0.107 0.000 1.030 148 V CA -1.210 60.837 62.300 -0.421 0.000 0.881 148 V CB 1.539 33.012 31.823 -0.585 0.000 0.983 148 V HN 0.935 nan 8.190 nan 0.000 0.445 149 G N 2.233 110.987 108.800 -0.075 0.000 2.321 149 G HA2 0.064 4.025 3.960 0.003 0.000 0.237 149 G HA3 0.064 4.025 3.960 0.003 0.000 0.237 149 G C 0.626 175.614 174.900 0.147 0.000 1.282 149 G CA 0.152 45.275 45.100 0.037 0.000 0.886 149 G HN 0.867 nan 8.290 nan 0.000 0.528 150 Q N 1.736 121.595 119.800 0.099 0.000 2.050 150 Q HA -0.141 4.200 4.340 0.003 0.000 0.202 150 Q C 2.499 178.527 176.000 0.047 0.000 0.980 150 Q CA 1.858 57.718 55.803 0.096 0.000 0.840 150 Q CB -0.179 28.581 28.738 0.036 0.000 0.898 150 Q HN 0.584 nan 8.270 nan 0.000 0.424 151 S N 0.304 116.015 115.700 0.019 0.000 2.382 151 S HA -0.131 4.340 4.470 0.003 0.000 0.228 151 S C 1.404 176.021 174.600 0.028 0.000 1.027 151 S CA 1.140 59.345 58.200 0.007 0.000 0.991 151 S CB -0.441 62.752 63.200 -0.011 0.000 0.823 151 S HN 0.476 nan 8.310 nan 0.000 0.469 152 F N 2.512 122.435 119.950 -0.045 0.000 2.102 152 F HA -0.124 4.404 4.527 0.002 0.000 0.298 152 F C 2.332 178.108 175.800 -0.040 0.000 1.105 152 F CA 1.182 59.150 58.000 -0.054 0.000 1.239 152 F CB -0.747 38.197 39.000 -0.093 0.000 0.991 152 F HN 0.176 nan 8.300 nan 0.000 0.474 153 A N 0.240 123.187 122.820 0.213 0.000 1.902 153 A HA -0.245 4.077 4.320 0.003 0.000 0.217 153 A C 2.030 179.607 177.584 -0.012 0.000 1.181 153 A CA 2.124 54.225 52.037 0.107 0.000 0.623 153 A CB -1.254 17.803 19.000 0.096 0.000 0.818 153 A HN 0.634 nan 8.150 nan 0.000 0.443 154 N N -0.153 118.529 118.700 -0.029 0.000 2.188 154 N HA -0.054 4.687 4.740 0.003 0.000 0.184 154 N C 1.939 177.460 175.510 0.018 0.000 1.018 154 N CA 0.925 53.972 53.050 -0.005 0.000 0.858 154 N CB -0.215 38.257 38.487 -0.025 0.000 0.989 154 N HN 0.504 nan 8.380 nan 0.000 0.426 155 A N 1.242 124.012 122.820 -0.084 0.000 1.930 155 A HA -0.110 4.212 4.320 0.003 0.000 0.217 155 A C 2.123 179.619 177.584 -0.147 0.000 1.175 155 A CA 0.888 52.851 52.037 -0.123 0.000 0.627 155 A CB -0.478 18.406 19.000 -0.194 0.000 0.815 155 A HN 0.272 nan 8.150 nan 0.000 0.443 156 M N -1.898 117.551 119.600 -0.253 0.000 2.117 156 M HA -0.176 4.305 4.480 0.003 0.000 0.262 156 M C 2.128 178.516 176.300 0.145 0.000 1.065 156 M CA 2.190 57.396 55.300 -0.158 0.000 1.114 156 M CB -0.299 32.138 32.600 -0.272 0.000 1.361 156 M HN 0.561 nan 8.290 nan 0.000 0.408 157 Y N 1.155 121.513 120.300 0.096 0.000 2.163 157 Y HA -0.267 4.285 4.550 0.003 0.000 0.288 157 Y C 2.312 178.223 175.900 0.018 0.000 1.136 157 Y CA 2.330 60.519 58.100 0.147 0.000 1.147 157 Y CB -0.699 37.817 38.460 0.094 0.000 0.987 157 Y HN 0.442 nan 8.280 nan 0.000 0.509 158 N N 0.561 119.283 118.700 0.036 0.000 2.149 158 N HA -0.215 4.527 4.740 0.003 0.000 0.188 158 N C 1.804 177.245 175.510 -0.116 0.000 1.019 158 N CA 1.484 54.499 53.050 -0.058 0.000 0.857 158 N CB -0.280 38.214 38.487 0.012 0.000 0.997 158 N HN 0.485 nan 8.380 nan 0.000 0.426 159 A N -0.191 122.587 122.820 -0.070 0.000 2.119 159 A HA -0.012 4.309 4.320 0.003 0.000 0.217 159 A C 2.254 179.802 177.584 -0.061 0.000 1.153 159 A CA 0.831 52.839 52.037 -0.047 0.000 0.692 159 A CB -0.342 18.653 19.000 -0.008 0.000 0.799 159 A HN 0.597 nan 8.150 nan 0.000 0.458 160 c N -1.072 117.455 118.600 -0.123 0.000 3.065 160 c HA 0.149 4.720 4.570 0.003 0.000 0.285 160 c C 2.433 176.321 174.090 -0.336 0.000 1.257 160 c CA 0.179 56.412 56.329 -0.161 0.000 1.691 160 c CB -0.734 41.712 42.510 -0.106 0.000 2.089 160 c HN 0.815 nan 8.230 nan 0.000 0.630 161 R N 0.934 121.139 120.500 -0.492 0.000 2.237 161 R HA -0.030 4.312 4.340 0.003 0.000 0.219 161 R C 0.450 176.556 176.300 -0.323 0.000 1.080 161 R CA 1.564 57.302 56.100 -0.604 0.000 0.995 161 R CB -0.369 29.419 30.300 -0.854 0.000 0.875 161 R HN 0.305 nan 8.270 nan 0.000 0.462 162 D N 0.658 120.928 120.400 -0.217 0.000 2.369 162 D HA 0.113 4.754 4.640 0.003 0.000 0.211 162 D C -0.152 176.085 176.300 -0.106 0.000 1.077 162 D CA 0.002 53.919 54.000 -0.138 0.000 0.842 162 D CB 0.643 41.384 40.800 -0.098 0.000 0.947 162 D HN -0.055 nan 8.370 nan 0.000 0.509 163 V N 2.119 121.966 119.914 -0.111 0.000 2.540 163 V HA -0.036 4.085 4.120 0.003 0.000 0.297 163 V C 0.880 176.942 176.094 -0.054 0.000 1.024 163 V CA 0.151 62.416 62.300 -0.060 0.000 1.105 163 V CB 0.598 32.402 31.823 -0.032 0.000 0.938 163 V HN -0.004 nan 8.190 nan 0.000 0.482 164 E N 2.881 123.065 120.200 -0.026 0.000 2.301 164 E HA 0.526 4.878 4.350 0.003 0.000 0.275 164 E C 0.175 176.789 176.600 0.023 0.000 1.030 164 E CA -0.523 55.867 56.400 -0.016 0.000 0.852 164 E CB 1.429 31.122 29.700 -0.012 0.000 1.060 164 E HN 0.840 nan 8.360 nan 0.000 0.401 165 A N 4.653 127.495 122.820 0.036 0.000 2.540 165 A HA 0.157 4.478 4.320 0.003 0.000 0.239 165 A C -2.167 175.468 177.584 0.086 0.000 1.061 165 A CA -1.019 51.089 52.037 0.117 0.000 0.758 165 A CB -0.416 18.655 19.000 0.119 0.000 0.991 165 A HN 0.310 nan 8.150 nan 0.000 0.502 166 P HA 0.015 nan 4.420 nan 0.000 0.263 166 P C 0.551 177.871 177.300 0.033 0.000 1.175 166 P CA 1.582 64.705 63.100 0.039 0.000 0.761 166 P CB 0.372 32.080 31.700 0.013 0.000 0.794 167 S N 0.577 116.287 115.700 0.016 0.000 3.559 167 S HA -0.162 4.310 4.470 0.003 0.000 0.369 167 S C -0.013 174.596 174.600 0.015 0.000 0.987 167 S CA 0.915 59.122 58.200 0.011 0.000 1.187 167 S CB -2.504 60.700 63.200 0.007 0.000 0.914 167 S HN 0.458 nan 8.310 nan 0.000 0.480 168 S N 0.512 116.220 115.700 0.015 0.000 2.671 168 S HA 0.654 5.125 4.470 0.003 0.000 0.277 168 S C -0.059 174.541 174.600 -0.001 0.000 1.165 168 S CA -1.047 57.158 58.200 0.009 0.000 0.822 168 S CB 1.200 64.410 63.200 0.017 0.000 1.150 168 S HN 0.380 nan 8.310 nan 0.000 0.479 169 N N 1.316 120.011 118.700 -0.008 0.000 2.328 169 N HA 0.248 4.989 4.740 0.003 0.000 0.247 169 N C -1.190 174.304 175.510 -0.026 0.000 1.165 169 N CA -0.010 53.031 53.050 -0.016 0.000 0.873 169 N CB 0.416 38.894 38.487 -0.016 0.000 1.125 169 N HN 0.503 nan 8.380 nan 0.000 0.513 170 D N 0.564 120.947 120.400 -0.027 0.000 2.340 170 D HA 0.257 4.899 4.640 0.003 0.000 0.243 170 D C -0.271 175.994 176.300 -0.058 0.000 0.988 170 D CA -0.284 53.689 54.000 -0.045 0.000 0.959 170 D CB 1.878 42.649 40.800 -0.048 0.000 1.226 170 D HN -0.274 nan 8.370 nan 0.000 0.509 171 K N 0.876 121.224 120.400 -0.086 0.000 2.234 171 K HA 0.338 4.659 4.320 0.003 0.000 0.282 171 K C 0.474 176.987 176.600 -0.144 0.000 1.039 171 K CA -0.305 55.914 56.287 -0.114 0.000 0.928 171 K CB 1.532 33.947 32.500 -0.141 0.000 1.039 171 K HN 0.437 nan 8.250 nan 0.000 0.470 172 A N 3.964 126.710 122.820 -0.125 0.000 1.978 172 A HA -0.146 4.176 4.320 0.003 0.000 0.220 172 A C 1.954 179.384 177.584 -0.255 0.000 1.170 172 A CA 1.340 53.303 52.037 -0.123 0.000 0.636 172 A CB -0.478 18.526 19.000 0.007 0.000 0.810 172 A HN 0.707 nan 8.150 nan 0.000 0.448 173 L N -0.709 120.320 121.223 -0.323 0.000 2.191 173 L HA -0.150 4.191 4.340 0.003 0.000 0.212 173 L C 2.638 179.285 176.870 -0.372 0.000 1.103 173 L CA 0.860 55.416 54.840 -0.474 0.000 0.769 173 L CB -0.744 40.943 42.059 -0.620 0.000 0.908 173 L HN 0.517 nan 8.230 nan 0.000 0.438 174 G N -0.134 108.492 108.800 -0.290 0.000 2.535 174 G HA2 -0.161 3.800 3.960 0.003 0.000 0.218 174 G HA3 -0.161 3.800 3.960 0.003 0.000 0.218 174 G C 1.451 176.177 174.900 -0.290 0.000 1.122 174 G CA 0.409 45.360 45.100 -0.248 0.000 0.769 174 G HN 0.352 nan 8.290 nan 0.000 0.549 175 L N -1.002 119.978 121.223 -0.406 0.000 2.664 175 L HA 0.405 4.747 4.340 0.003 0.000 0.233 175 L C 1.631 178.272 176.870 -0.381 0.000 1.113 175 L CA 0.059 54.568 54.840 -0.552 0.000 0.896 175 L CB 0.397 41.716 42.059 -1.234 0.000 1.163 175 L HN 0.094 nan 8.230 nan 0.000 0.497 176 L N -1.770 119.331 121.223 -0.204 0.000 2.959 176 L HA 0.144 4.486 4.340 0.003 0.000 0.259 176 L C 1.251 178.302 176.870 0.301 0.000 1.185 176 L CA -0.049 54.888 54.840 0.161 0.000 0.998 176 L CB 0.943 43.215 42.059 0.355 0.000 1.337 176 L HN 0.210 nan 8.230 nan 0.000 0.555 177 c N -0.326 118.210 118.600 -0.106 0.000 3.491 177 c HA 0.417 4.988 4.570 0.003 0.000 0.298 177 c C 1.830 175.402 174.090 -0.863 0.000 1.424 177 c CA 0.393 56.605 56.329 -0.195 0.000 1.772 177 c CB -0.555 41.833 42.510 -0.203 0.000 2.447 177 c HN 0.753 nan 8.230 nan 0.000 0.670 178 G N 2.344 110.494 108.800 -1.083 0.000 2.168 178 G HA2 -0.231 3.731 3.960 0.003 0.000 0.257 178 G HA3 -0.231 3.731 3.960 0.003 0.000 0.257 178 G C -0.106 174.544 174.900 -0.417 0.000 0.997 178 G CA 1.115 45.621 45.100 -0.990 0.000 0.708 178 G HN 0.813 nan 8.290 nan 0.000 0.520 179 K N -1.486 118.727 120.400 -0.311 0.000 2.615 179 K HA 0.518 4.839 4.320 0.003 0.000 0.291 179 K C -1.522 174.979 176.600 -0.164 0.000 1.017 179 K CA -1.198 54.980 56.287 -0.181 0.000 0.882 179 K CB 0.691 33.108 32.500 -0.139 0.000 1.522 179 K HN -0.106 nan 8.250 nan 0.000 0.412 180 D N 0.277 120.605 120.400 -0.120 0.000 2.368 180 D HA 0.148 4.790 4.640 0.003 0.000 0.240 180 D C 1.142 177.372 176.300 -0.116 0.000 1.169 180 D CA 0.334 54.266 54.000 -0.113 0.000 0.906 180 D CB 1.152 41.903 40.800 -0.083 0.000 1.187 180 D HN 0.672 nan 8.370 nan 0.000 0.435 181 A N 1.451 124.199 122.820 -0.121 0.000 1.972 181 A HA -0.211 4.110 4.320 0.003 0.000 0.219 181 A C 1.456 178.997 177.584 -0.071 0.000 1.169 181 A CA 1.817 53.783 52.037 -0.119 0.000 0.635 181 A CB -0.460 18.462 19.000 -0.131 0.000 0.810 181 A HN 0.650 nan 8.150 nan 0.000 0.446 182 D N -0.367 119.996 120.400 -0.062 0.000 2.348 182 D HA 0.159 4.801 4.640 0.003 0.000 0.216 182 D C 1.211 177.487 176.300 -0.040 0.000 0.970 182 D CA 1.137 55.112 54.000 -0.042 0.000 0.889 182 D CB -0.181 40.596 40.800 -0.039 0.000 0.912 182 D HN 0.369 nan 8.370 nan 0.000 0.524 183 A N -0.713 122.075 122.820 -0.053 0.000 2.229 183 A HA 0.205 4.527 4.320 0.003 0.000 0.211 183 A C 0.928 178.477 177.584 -0.059 0.000 1.193 183 A CA -0.245 51.760 52.037 -0.054 0.000 0.879 183 A CB -0.251 18.715 19.000 -0.056 0.000 0.911 183 A HN 0.364 nan 8.150 nan 0.000 0.492 184 c N 1.594 120.159 118.600 -0.058 0.000 2.632 184 c HA 0.508 5.079 4.570 0.003 0.000 0.415 184 c C 0.152 174.204 174.090 -0.063 0.000 1.332 184 c CA 0.039 56.342 56.329 -0.045 0.000 1.874 184 c CB -0.904 41.562 42.510 -0.073 0.000 2.596 184 c HN 0.654 nan 8.230 nan 0.000 0.590 185 Q N 3.346 123.045 119.800 -0.169 0.000 2.484 185 Q HA 0.494 4.836 4.340 0.003 0.000 0.285 185 Q C 0.769 176.463 176.000 -0.510 0.000 1.097 185 Q CA -0.352 55.150 55.803 -0.502 0.000 0.802 185 Q CB 1.819 30.352 28.738 -0.342 0.000 1.444 185 Q HN 0.760 nan 8.270 nan 0.000 0.429 186 A N 0.293 122.619 122.820 -0.823 0.000 1.884 186 A HA -0.253 4.068 4.320 0.003 0.000 0.219 186 A C 1.956 179.391 177.584 -0.248 0.000 1.197 186 A CA 2.883 54.700 52.037 -0.367 0.000 0.637 186 A CB -1.207 17.593 19.000 -0.334 0.000 0.827 186 A HN 0.889 nan 8.150 nan 0.000 0.450 187 T N -1.189 113.089 114.554 -0.459 0.000 2.978 187 T HA -0.111 4.240 4.350 0.003 0.000 0.262 187 T C 1.451 176.051 174.700 -0.166 0.000 1.063 187 T CA 1.262 62.956 62.100 -0.677 0.000 1.140 187 T CB -0.643 67.628 68.868 -0.996 0.000 0.886 187 T HN 0.678 nan 8.240 nan 0.000 0.470 188 N N 0.008 118.663 118.700 -0.075 0.000 2.409 188 N HA -0.073 4.668 4.740 0.003 0.000 0.179 188 N C 1.461 177.088 175.510 0.195 0.000 1.032 188 N CA 0.546 53.633 53.050 0.062 0.000 0.898 188 N CB -0.903 37.602 38.487 0.030 0.000 0.971 188 N HN 0.559 nan 8.380 nan 0.000 0.441 189 W N 1.503 122.787 121.300 -0.028 0.000 2.378 189 W HA 0.173 4.834 4.660 0.002 0.000 0.313 189 W C 1.771 178.317 176.519 0.045 0.000 1.197 189 W CA 0.852 58.225 57.345 0.047 0.000 1.304 189 W CB -0.645 28.854 29.460 0.064 0.000 1.148 189 W HN 0.042 nan 8.180 nan 0.000 0.494 190 I N 0.526 121.015 120.570 -0.135 0.000 2.226 190 I HA -0.280 3.892 4.170 0.003 0.000 0.245 190 I C 2.649 178.582 176.117 -0.307 0.000 1.100 190 I CA 1.881 62.894 61.300 -0.477 0.000 1.374 190 I CB -0.715 37.087 38.000 -0.330 0.000 1.057 190 I HN 0.001 nan 8.210 nan 0.000 0.413 191 E N 0.884 121.116 120.200 0.053 0.000 2.085 191 E HA -0.294 4.057 4.350 0.003 0.000 0.194 191 E C 2.161 178.864 176.600 0.172 0.000 0.994 191 E CA 1.726 58.221 56.400 0.159 0.000 0.801 191 E CB -0.312 29.513 29.700 0.208 0.000 0.743 191 E HN 0.551 nan 8.360 nan 0.000 0.453 192 Y N 0.738 121.089 120.300 0.085 0.000 2.145 192 Y HA -0.143 4.409 4.550 0.002 0.000 0.286 192 Y C 2.465 178.439 175.900 0.123 0.000 1.145 192 Y CA 2.086 60.258 58.100 0.119 0.000 1.148 192 Y CB -0.407 38.148 38.460 0.158 0.000 0.981 192 Y HN -0.033 nan 8.280 nan 0.000 0.507 193 M N -1.287 118.306 119.600 -0.012 0.000 2.202 193 M HA -0.207 4.275 4.480 0.003 0.000 0.262 193 M C 1.079 177.441 176.300 0.103 0.000 1.063 193 M CA 1.338 56.606 55.300 -0.053 0.000 1.097 193 M CB -0.310 32.262 32.600 -0.046 0.000 1.382 193 M HN 0.215 nan 8.290 nan 0.000 0.413 194 F N -0.054 119.896 119.950 0.000 0.000 2.797 194 F HA 0.160 4.689 4.527 0.002 0.000 0.302 194 F C 0.973 176.763 175.800 -0.017 0.000 1.130 194 F CA -0.414 57.601 58.000 0.026 0.000 1.387 194 F CB -0.978 38.080 39.000 0.096 0.000 1.107 194 F HN 0.064 nan 8.300 nan 0.000 0.577 195 N N 1.309 120.065 118.700 0.092 0.000 2.422 195 N HA 0.036 4.778 4.740 0.003 0.000 0.266 195 N C 1.080 176.574 175.510 -0.027 0.000 1.007 195 N CA 0.011 53.084 53.050 0.037 0.000 0.941 195 N CB 1.335 39.832 38.487 0.016 0.000 1.115 195 N HN 0.093 nan 8.380 nan 0.000 0.492 196 K N 2.312 122.721 120.400 0.016 0.000 2.442 196 K HA -0.030 4.292 4.320 0.003 0.000 0.198 196 K C 0.461 177.009 176.600 -0.086 0.000 1.044 196 K CA 1.262 57.551 56.287 0.003 0.000 0.948 196 K CB 0.197 32.745 32.500 0.081 0.000 0.762 196 K HN 0.315 nan 8.250 nan 0.000 0.472 197 D N 1.440 121.799 120.400 -0.068 0.000 2.309 197 D HA -0.144 4.498 4.640 0.003 0.000 0.212 197 D C 0.940 177.208 176.300 -0.054 0.000 0.968 197 D CA 1.110 55.068 54.000 -0.070 0.000 0.882 197 D CB -0.331 40.465 40.800 -0.007 0.000 0.918 197 D HN 0.645 nan 8.370 nan 0.000 0.503 198 N N -0.076 118.567 118.700 -0.096 0.000 2.550 198 N HA -0.037 4.705 4.740 0.003 0.000 0.186 198 N C 1.481 176.996 175.510 0.009 0.000 1.110 198 N CA 1.162 54.158 53.050 -0.090 0.000 0.912 198 N CB -0.232 37.997 38.487 -0.430 0.000 0.968 198 N HN 0.120 nan 8.380 nan 0.000 0.448 199 G N -0.801 108.011 108.800 0.020 0.000 2.179 199 G HA2 -0.389 3.573 3.960 0.003 0.000 0.260 199 G HA3 -0.389 3.573 3.960 0.003 0.000 0.260 199 G C 0.821 175.853 174.900 0.220 0.000 0.977 199 G CA 0.791 45.969 45.100 0.131 0.000 0.641 199 G HN 0.561 nan 8.290 nan 0.000 0.533 200 Q N -0.015 119.859 119.800 0.123 0.000 2.548 200 Q HA 0.692 5.034 4.340 0.003 0.000 0.230 200 Q C 1.628 177.616 176.000 -0.020 0.000 0.899 200 Q CA 1.317 57.148 55.803 0.047 0.000 0.936 200 Q CB 0.019 28.771 28.738 0.023 0.000 1.114 200 Q HN 1.233 nan 8.270 nan 0.000 0.606 201 A N 2.430 125.230 122.820 -0.033 0.000 2.524 201 A HA 0.214 4.536 4.320 0.003 0.000 0.250 201 A C -1.781 175.740 177.584 -0.106 0.000 1.078 201 A CA -0.740 51.214 52.037 -0.137 0.000 0.761 201 A CB -0.080 18.857 19.000 -0.106 0.000 1.012 201 A HN 0.394 nan 8.150 nan 0.000 0.500 202 P HA 0.037 nan 4.420 nan 0.000 0.225 202 P C -0.158 177.149 177.300 0.012 0.000 1.156 202 P CA 1.101 64.053 63.100 -0.247 0.000 0.787 202 P CB -0.181 31.343 31.700 -0.293 0.000 0.802 203 F N -4.594 115.406 119.950 0.083 0.000 2.713 203 F HA 0.555 5.084 4.527 0.002 0.000 0.311 203 F C -0.755 175.130 175.800 0.143 0.000 1.141 203 F CA -1.362 56.737 58.000 0.165 0.000 0.939 203 F CB 0.064 39.227 39.000 0.272 0.000 1.325 203 F HN -0.529 nan 8.300 nan 0.000 0.453 204 T N 2.530 117.297 114.554 0.354 0.000 2.869 204 T HA 0.634 4.986 4.350 0.003 0.000 0.295 204 T C -0.421 174.438 174.700 0.266 0.000 0.987 204 T CA 0.015 62.249 62.100 0.223 0.000 1.109 204 T CB 0.591 69.566 68.868 0.179 0.000 0.932 204 T HN 0.451 nan 8.240 nan 0.000 0.518 205 I N 3.133 123.795 120.570 0.153 0.000 2.389 205 I HA 0.283 4.454 4.170 0.003 0.000 0.288 205 I C 0.644 176.851 176.117 0.150 0.000 0.999 205 I CA -0.643 60.704 61.300 0.079 0.000 1.129 205 I CB 1.876 39.699 38.000 -0.295 0.000 1.288 205 I HN 0.603 nan 8.210 nan 0.000 0.444 206 T N 4.498 119.115 114.554 0.106 0.000 2.738 206 T HA 0.525 4.877 4.350 0.003 0.000 0.298 206 T C -2.563 172.136 174.700 -0.002 0.000 0.962 206 T CA -2.026 60.122 62.100 0.081 0.000 0.972 206 T CB 0.864 69.754 68.868 0.037 0.000 0.928 206 T HN 0.234 nan 8.240 nan 0.000 0.474 207 P HA 0.443 nan 4.420 nan 0.000 0.284 207 P C -0.902 176.048 177.300 -0.582 0.000 1.253 207 P CA -0.636 62.256 63.100 -0.347 0.000 0.800 207 P CB 1.423 32.864 31.700 -0.433 0.000 0.961 208 V N 4.035 123.488 119.914 -0.768 0.000 2.487 208 V HA 0.382 4.504 4.120 0.003 0.000 0.298 208 V C -0.364 175.374 176.094 -0.593 0.000 1.028 208 V CA -0.382 61.577 62.300 -0.568 0.000 0.860 208 V CB 0.978 32.446 31.823 -0.591 0.000 0.991 208 V HN 0.347 nan 8.190 nan 0.000 0.427 209 F N 2.942 122.883 119.950 -0.015 0.000 2.411 209 F HA 0.743 5.272 4.527 0.002 0.000 0.352 209 F C 0.443 176.281 175.800 0.063 0.000 1.123 209 F CA -0.251 57.749 58.000 0.000 0.000 1.044 209 F CB 1.986 40.977 39.000 -0.015 0.000 1.135 209 F HN 0.445 nan 8.300 nan 0.000 0.461 210 S N 1.635 117.458 115.700 0.205 0.000 2.548 210 S HA 0.261 4.732 4.470 0.003 0.000 0.278 210 S C -0.576 174.011 174.600 -0.021 0.000 1.150 210 S CA -0.733 57.573 58.200 0.176 0.000 0.907 210 S CB 1.170 64.531 63.200 0.269 0.000 1.108 210 S HN 0.583 nan 8.310 nan 0.000 0.459 211 D N 2.145 122.329 120.400 -0.359 0.000 2.339 211 D HA 0.282 4.923 4.640 0.003 0.000 0.217 211 D C -0.516 175.347 176.300 -0.728 0.000 1.050 211 D CA 0.668 54.297 54.000 -0.619 0.000 0.856 211 D CB 0.025 40.345 40.800 -0.800 0.000 0.922 211 D HN 0.405 nan 8.370 nan 0.000 0.518 212 F N -0.054 119.936 119.950 0.067 0.000 2.546 212 F HA 0.436 4.964 4.527 0.002 0.000 0.320 212 F C -2.047 173.783 175.800 0.050 0.000 1.076 212 F CA -2.971 55.059 58.000 0.049 0.000 0.928 212 F CB 0.852 39.878 39.000 0.043 0.000 1.189 212 F HN -0.364 nan 8.300 nan 0.000 0.465 213 P HA 0.144 nan 4.420 nan 0.000 0.268 213 P C -1.044 176.318 177.300 0.103 0.000 1.208 213 P CA -0.110 63.050 63.100 0.101 0.000 0.777 213 P CB 0.602 32.336 31.700 0.055 0.000 0.875 214 V N 3.881 123.823 119.914 0.046 0.000 2.419 214 V HA 0.186 4.307 4.120 0.003 0.000 0.287 214 V C 0.190 176.321 176.094 0.060 0.000 1.017 214 V CA -0.445 61.907 62.300 0.088 0.000 0.844 214 V CB 0.309 32.253 31.823 0.203 0.000 1.011 214 V HN 0.743 nan 8.190 nan 0.000 0.429 215 H N 3.703 122.758 119.070 -0.024 0.000 2.655 215 H HA -0.246 4.312 4.556 0.002 0.000 0.313 215 H C 1.541 176.821 175.328 -0.080 0.000 1.141 215 H CA 1.266 57.288 56.048 -0.042 0.000 1.138 215 H CB -0.767 28.977 29.762 -0.031 0.000 1.446 215 H HN 1.388 nan 8.280 nan 0.000 0.415 216 G N -0.855 107.929 108.800 -0.025 0.000 2.225 216 G HA2 -0.332 3.630 3.960 0.003 0.000 0.254 216 G HA3 -0.332 3.630 3.960 0.003 0.000 0.254 216 G C 0.433 175.284 174.900 -0.082 0.000 0.988 216 G CA 0.419 45.494 45.100 -0.042 0.000 0.625 216 G HN 0.298 nan 8.290 nan 0.000 0.527 217 M N 1.257 120.761 119.600 -0.160 0.000 2.217 217 M HA 0.395 4.877 4.480 0.003 0.000 0.354 217 M C 0.295 176.528 176.300 -0.113 0.000 1.225 217 M CA 0.138 55.287 55.300 -0.252 0.000 1.137 217 M CB 0.503 32.668 32.600 -0.725 0.000 1.576 217 M HN 0.262 nan 8.290 nan 0.000 0.461 218 E N 3.855 124.045 120.200 -0.017 0.000 2.073 218 E HA 0.365 4.716 4.350 0.003 0.000 0.269 218 E C -2.305 174.372 176.600 0.127 0.000 0.917 218 E CA -1.788 54.645 56.400 0.056 0.000 0.757 218 E CB 0.846 30.585 29.700 0.066 0.000 1.111 218 E HN 0.327 nan 8.360 nan 0.000 0.410 219 P HA -0.083 nan 4.420 nan 0.000 0.267 219 P C -0.277 177.007 177.300 -0.028 0.000 1.200 219 P CA -0.143 63.024 63.100 0.111 0.000 0.772 219 P CB 0.475 32.222 31.700 0.080 0.000 0.855 220 M N 3.965 123.424 119.600 -0.236 0.000 2.364 220 M HA 0.021 4.503 4.480 0.003 0.000 0.342 220 M C -0.212 175.876 176.300 -0.352 0.000 1.601 220 M CA 0.824 55.811 55.300 -0.523 0.000 1.156 220 M CB -1.174 30.834 32.600 -0.987 0.000 1.912 220 M HN 0.217 nan 8.290 nan 0.000 0.460 221 N N 4.292 122.879 118.700 -0.190 0.000 2.642 221 N HA 0.200 4.942 4.740 0.003 0.000 0.308 221 N C -1.054 174.487 175.510 0.051 0.000 1.914 221 N CA -0.219 52.809 53.050 -0.036 0.000 0.893 221 N CB 0.171 38.654 38.487 -0.007 0.000 1.322 221 N HN 0.594 nan 8.380 nan 0.000 0.490 222 N N 0.395 119.107 118.700 0.019 0.000 2.374 222 N HA 0.133 4.874 4.740 0.003 0.000 0.241 222 N C 0.269 175.914 175.510 0.225 0.000 1.262 222 N CA 0.162 53.274 53.050 0.103 0.000 0.880 222 N CB 0.660 39.169 38.487 0.037 0.000 1.105 222 N HN 0.295 nan 8.380 nan 0.000 0.438 223 A N 0.967 123.868 122.820 0.135 0.000 2.520 223 A HA 0.322 4.643 4.320 0.003 0.000 0.235 223 A C 0.444 178.100 177.584 0.120 0.000 1.065 223 A CA 0.162 52.266 52.037 0.112 0.000 0.764 223 A CB -0.275 18.779 19.000 0.090 0.000 1.002 223 A HN 0.693 nan 8.150 nan 0.000 0.502 224 T N -0.047 114.540 114.554 0.055 0.000 2.916 224 T HA 0.702 5.053 4.350 0.003 0.000 0.292 224 T C -0.727 174.012 174.700 0.064 0.000 1.064 224 T CA -1.114 60.990 62.100 0.006 0.000 1.011 224 T CB 1.510 70.261 68.868 -0.195 0.000 1.152 224 T HN 0.503 nan 8.240 nan 0.000 0.510 225 K N 0.990 121.458 120.400 0.113 0.000 2.244 225 K HA 0.565 4.887 4.320 0.003 0.000 0.260 225 K C 0.477 177.097 176.600 0.033 0.000 0.951 225 K CA -0.561 55.772 56.287 0.078 0.000 0.826 225 K CB 2.035 34.583 32.500 0.080 0.000 1.108 225 K HN 0.941 nan 8.250 nan 0.000 0.433 226 G N 0.189 108.992 108.800 0.006 0.000 2.599 226 G HA2 0.107 4.068 3.960 0.003 0.000 0.264 226 G HA3 0.107 4.068 3.960 0.003 0.000 0.264 226 G C 1.189 176.088 174.900 -0.001 0.000 1.200 226 G CA -0.651 44.445 45.100 -0.006 0.000 0.896 226 G HN 0.834 nan 8.290 nan 0.000 0.536 227 c N -0.465 118.132 118.600 -0.006 0.000 2.449 227 c HA 0.030 4.602 4.570 0.003 0.000 0.283 227 c C 1.665 175.750 174.090 -0.009 0.000 1.453 227 c CA 0.704 57.031 56.329 -0.003 0.000 1.779 227 c CB -0.827 41.675 42.510 -0.012 0.000 1.779 227 c HN 0.678 nan 8.230 nan 0.000 0.546 228 D N 0.560 120.952 120.400 -0.013 0.000 2.340 228 D HA 0.032 4.674 4.640 0.003 0.000 0.220 228 D C 0.376 176.667 176.300 -0.015 0.000 1.039 228 D CA 0.300 54.291 54.000 -0.014 0.000 0.866 228 D CB -0.450 40.341 40.800 -0.014 0.000 0.913 228 D HN 0.688 nan 8.370 nan 0.000 0.523 229 E N 0.109 120.299 120.200 -0.017 0.000 2.212 229 E HA 0.413 4.764 4.350 0.003 0.000 0.270 229 E C -0.620 175.958 176.600 -0.038 0.000 0.956 229 E CA -0.815 55.570 56.400 -0.025 0.000 0.825 229 E CB 1.643 31.329 29.700 -0.024 0.000 1.167 229 E HN -0.134 nan 8.360 nan 0.000 0.400 230 S N 0.992 116.664 115.700 -0.047 0.000 2.548 230 S HA 0.013 4.484 4.470 0.003 0.000 0.277 230 S C 1.263 175.793 174.600 -0.117 0.000 1.315 230 S CA -0.522 57.640 58.200 -0.064 0.000 1.050 230 S CB 1.235 64.404 63.200 -0.051 0.000 0.918 230 S HN 0.352 nan 8.310 nan 0.000 0.497 231 V N 2.271 122.086 119.914 -0.165 0.000 2.358 231 V HA -0.065 4.057 4.120 0.003 0.000 0.246 231 V C 0.704 176.638 176.094 -0.266 0.000 1.047 231 V CA 1.885 63.979 62.300 -0.343 0.000 1.035 231 V CB -0.754 30.821 31.823 -0.413 0.000 0.658 231 V HN 1.002 nan 8.190 nan 0.000 0.452 232 D N -3.265 117.048 120.400 -0.145 0.000 2.838 232 D HA 0.179 4.821 4.640 0.003 0.000 0.334 232 D C 0.332 176.602 176.300 -0.050 0.000 1.315 232 D CA -0.575 53.373 54.000 -0.086 0.000 0.917 232 D CB 0.339 41.100 40.800 -0.065 0.000 1.435 232 D HN -0.200 nan 8.370 nan 0.000 0.517 233 E N -0.910 119.273 120.200 -0.028 0.000 2.265 233 E HA 0.022 4.374 4.350 0.003 0.000 0.196 233 E C 1.524 178.116 176.600 -0.014 0.000 0.996 233 E CA 1.483 57.873 56.400 -0.017 0.000 0.832 233 E CB -0.137 29.559 29.700 -0.007 0.000 0.756 233 E HN 0.417 nan 8.360 nan 0.000 0.491 234 V N -3.252 116.654 119.914 -0.014 0.000 3.427 234 V HA 0.318 4.439 4.120 0.003 0.000 0.305 234 V C 0.181 176.267 176.094 -0.013 0.000 1.412 234 V CA -0.193 62.102 62.300 -0.009 0.000 1.086 234 V CB 0.373 32.196 31.823 0.000 0.000 0.964 234 V HN -0.088 nan 8.190 nan 0.000 0.439 235 T N 2.373 116.913 114.554 -0.024 0.000 2.930 235 T HA 0.789 5.141 4.350 0.003 0.000 0.313 235 T C 0.218 174.899 174.700 -0.031 0.000 1.019 235 T CA 0.296 62.381 62.100 -0.026 0.000 1.004 235 T CB 1.227 70.074 68.868 -0.035 0.000 0.987 235 T HN 0.666 nan 8.240 nan 0.000 0.456 236 A N 4.939 127.746 122.820 -0.021 0.000 2.386 236 A HA 0.646 4.968 4.320 0.003 0.000 0.246 236 A C -2.139 175.433 177.584 -0.020 0.000 1.089 236 A CA -1.146 50.879 52.037 -0.020 0.000 0.790 236 A CB -0.377 18.614 19.000 -0.014 0.000 1.042 236 A HN 0.482 nan 8.150 nan 0.000 0.497 237 P HA 0.172 nan 4.420 nan 0.000 0.271 237 P C -0.351 176.945 177.300 -0.008 0.000 1.238 237 P CA -0.377 62.715 63.100 -0.015 0.000 0.794 237 P CB 0.214 31.904 31.700 -0.015 0.000 0.959 238 c N 0.181 118.779 118.600 -0.003 0.000 2.649 238 c HA 0.305 4.876 4.570 0.003 0.000 0.377 238 c C 1.286 175.372 174.090 -0.007 0.000 1.321 238 c CA -0.208 56.121 56.329 -0.001 0.000 2.368 238 c CB -0.379 42.133 42.510 0.004 0.000 2.597 238 c HN 0.659 nan 8.230 nan 0.000 0.678 239 S N 0.277 115.973 115.700 -0.007 0.000 2.593 239 S HA 0.055 4.527 4.470 0.003 0.000 0.269 239 S C 1.062 175.654 174.600 -0.014 0.000 1.334 239 S CA -0.104 58.090 58.200 -0.010 0.000 1.015 239 S CB 0.384 63.578 63.200 -0.010 0.000 0.912 239 S HN 1.016 nan 8.310 nan 0.000 0.541 240 c N 1.673 120.265 118.600 -0.014 0.000 2.413 240 c HA -0.140 4.432 4.570 0.003 0.000 0.276 240 c C 2.711 176.790 174.090 -0.019 0.000 1.248 240 c CA 1.739 58.058 56.329 -0.017 0.000 1.742 240 c CB -1.908 40.593 42.510 -0.015 0.000 2.017 240 c HN 1.072 nan 8.230 nan 0.000 0.481 241 Q N -0.382 119.408 119.800 -0.017 0.000 2.197 241 Q HA -0.205 4.136 4.340 0.003 0.000 0.207 241 Q C 1.029 177.015 176.000 -0.024 0.000 0.984 241 Q CA 2.232 58.023 55.803 -0.019 0.000 0.869 241 Q CB -0.132 28.597 28.738 -0.015 0.000 0.906 241 Q HN 0.675 nan 8.270 nan 0.000 0.426 242 D N -1.380 119.007 120.400 -0.022 0.000 2.369 242 D HA 0.116 4.758 4.640 0.003 0.000 0.211 242 D C -0.715 175.563 176.300 -0.037 0.000 1.077 242 D CA 0.150 54.134 54.000 -0.028 0.000 0.842 242 D CB 0.681 41.473 40.800 -0.014 0.000 0.947 242 D HN 0.074 nan 8.370 nan 0.000 0.509 243 c N 1.483 120.062 118.600 -0.035 0.000 3.226 243 c HA 0.157 4.728 4.570 0.003 0.000 0.365 243 c C 1.643 175.713 174.090 -0.032 0.000 1.027 243 c CA -0.333 55.974 56.329 -0.036 0.000 1.319 243 c CB -0.579 41.916 42.510 -0.026 0.000 1.718 243 c HN 0.185 nan 8.230 nan 0.000 0.554 244 S N 3.154 118.831 115.700 -0.037 0.000 2.442 244 S HA -0.105 4.367 4.470 0.003 0.000 0.236 244 S C 1.572 176.157 174.600 -0.024 0.000 1.007 244 S CA 1.384 59.566 58.200 -0.030 0.000 0.965 244 S CB -0.406 62.775 63.200 -0.032 0.000 0.773 244 S HN 0.825 nan 8.310 nan 0.000 0.504 245 I N 2.270 122.825 120.570 -0.025 0.000 2.208 245 I HA -0.163 4.009 4.170 0.003 0.000 0.245 245 I C 2.508 178.615 176.117 -0.017 0.000 1.097 245 I CA 1.491 62.779 61.300 -0.020 0.000 1.363 245 I CB -0.722 37.266 38.000 -0.019 0.000 1.051 245 I HN 0.381 nan 8.210 nan 0.000 0.413 246 V N -1.991 117.913 119.914 -0.017 0.000 3.380 246 V HA 0.002 4.123 4.120 0.003 0.000 0.268 246 V C 1.424 177.510 176.094 -0.014 0.000 1.168 246 V CA -0.395 61.896 62.300 -0.015 0.000 1.156 246 V CB -1.701 30.114 31.823 -0.014 0.000 0.785 246 V HN 0.350 nan 8.190 nan 0.000 0.487 247 c N 0.000 118.591 118.600 -0.015 0.000 2.653 247 c HA 0.000 4.572 4.570 0.003 0.000 0.325 247 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 247 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 247 c HN 0.000 nan 8.230 nan 0.000 0.568