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 1a61_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.335 61.300 0.058 0.000 1.566 16 I CB 0.000 38.020 38.000 0.033 0.000 1.214 17 V N 5.673 125.625 119.914 0.062 0.000 2.417 17 V HA 0.525 4.589 4.120 -0.094 0.000 0.291 17 V C 0.645 176.774 176.094 0.058 0.000 1.024 17 V CA -0.287 62.046 62.300 0.056 0.000 0.861 17 V CB 1.509 33.366 31.823 0.056 0.000 0.985 17 V HN 0.861 nan 8.190 nan 0.000 0.436 18 E N 1.895 122.122 120.200 0.045 0.000 3.070 18 E HA -0.176 4.118 4.350 -0.094 0.000 0.285 18 E C 0.642 177.270 176.600 0.047 0.000 0.972 18 E CA 1.069 57.495 56.400 0.043 0.000 0.915 18 E CB -1.231 28.500 29.700 0.052 0.000 1.466 18 E HN 0.990 nan 8.360 nan 0.000 0.432 19 G N -0.074 108.750 108.800 0.041 0.000 2.829 19 G HA2 0.668 4.572 3.960 -0.094 0.000 0.173 19 G HA3 0.668 4.572 3.960 -0.094 0.000 0.173 19 G C 0.045 174.957 174.900 0.020 0.000 1.476 19 G CA 0.565 45.685 45.100 0.034 0.000 1.072 19 G HN 0.650 nan 8.290 nan 0.000 0.577 20 S N -1.363 114.341 115.700 0.006 0.000 2.578 20 S HA 0.360 4.774 4.470 -0.094 0.000 0.272 20 S C -1.968 172.627 174.600 -0.009 0.000 1.145 20 S CA -0.806 57.397 58.200 0.004 0.000 0.835 20 S CB 1.554 64.760 63.200 0.011 0.000 1.104 20 S HN 0.361 nan 8.310 nan 0.000 0.458 21 D N 1.765 122.165 120.400 0.001 0.000 2.472 21 D HA 0.502 5.086 4.640 -0.094 0.000 0.237 21 D C 0.790 177.099 176.300 0.015 0.000 1.141 21 D CA 0.690 54.691 54.000 0.003 0.000 0.875 21 D CB 0.825 41.648 40.800 0.039 0.000 1.192 21 D HN 0.905 nan 8.370 nan 0.000 0.450 22 A N 2.564 125.394 122.820 0.017 0.000 2.313 22 A HA 0.249 4.513 4.320 -0.094 0.000 0.261 22 A C 0.530 178.175 177.584 0.101 0.000 1.090 22 A CA -0.399 51.648 52.037 0.018 0.000 0.807 22 A CB 0.369 19.350 19.000 -0.032 0.000 1.055 22 A HN 0.551 nan 8.150 nan 0.000 0.492 23 E N -0.050 120.155 120.200 0.008 0.000 2.312 23 E HA 0.337 4.631 4.350 -0.094 0.000 0.259 23 E C -0.417 176.118 176.600 -0.108 0.000 1.122 23 E CA -0.600 55.775 56.400 -0.041 0.000 0.922 23 E CB 0.669 30.336 29.700 -0.055 0.000 1.109 23 E HN 0.462 nan 8.360 nan 0.000 0.442 24 I N 1.110 121.569 120.570 -0.184 0.000 2.519 24 I HA 0.077 4.191 4.170 -0.094 0.000 0.287 24 I C 1.353 177.412 176.117 -0.097 0.000 1.047 24 I CA 0.499 61.665 61.300 -0.224 0.000 1.381 24 I CB 0.467 38.329 38.000 -0.230 0.000 1.417 24 I HN 0.911 nan 8.210 nan 0.000 0.540 25 G N 4.980 113.749 108.800 -0.052 0.000 2.187 25 G HA2 -0.333 3.571 3.960 -0.094 0.000 0.261 25 G HA3 -0.333 3.571 3.960 -0.094 0.000 0.261 25 G C 0.971 175.721 174.900 -0.250 0.000 1.000 25 G CA 0.765 45.792 45.100 -0.122 0.000 0.718 25 G HN 0.658 nan 8.290 nan 0.000 0.519 26 M N -0.165 119.282 119.600 -0.255 0.000 2.254 26 M HA 0.069 4.492 4.480 -0.094 0.000 0.265 26 M C 0.705 176.642 176.300 -0.605 0.000 1.066 26 M CA 1.766 56.865 55.300 -0.335 0.000 1.123 26 M CB 0.199 32.656 32.600 -0.237 0.000 1.388 26 M HN 0.227 nan 8.290 nan 0.000 0.425 27 S N 0.533 115.822 115.700 -0.684 0.000 2.158 27 S HA 0.296 4.709 4.470 -0.094 0.000 0.160 27 S C -2.131 171.789 174.600 -1.133 0.000 1.693 27 S CA -1.051 56.448 58.200 -1.169 0.000 1.251 27 S CB 0.880 63.651 63.200 -0.716 0.000 1.153 27 S HN 0.203 nan 8.310 nan 0.000 0.439 28 P HA 0.036 nan 4.420 nan 0.000 0.237 28 P C 0.425 177.510 177.300 -0.359 0.000 1.178 28 P CA 0.403 63.159 63.100 -0.574 0.000 0.766 28 P CB -0.277 31.204 31.700 -0.365 0.000 0.876 29 W N -1.221 120.047 121.300 -0.055 0.000 3.278 29 W HA 0.435 5.044 4.660 -0.085 0.000 0.308 29 W C 0.476 177.000 176.519 0.008 0.000 1.253 29 W CA -0.569 56.753 57.345 -0.038 0.000 1.759 29 W CB -1.217 28.213 29.460 -0.049 0.000 1.093 29 W HN -0.176 nan 8.180 nan 0.000 0.648 30 Q N 2.411 122.189 119.800 -0.037 0.000 2.281 30 Q HA 0.303 4.586 4.340 -0.094 0.000 0.267 30 Q C -0.622 175.486 176.000 0.180 0.000 1.053 30 Q CA 0.110 55.947 55.803 0.057 0.000 0.905 30 Q CB 0.813 29.453 28.738 -0.163 0.000 1.195 30 Q HN 0.122 nan 8.270 nan 0.000 0.398 31 V N 5.316 125.385 119.914 0.258 0.000 2.732 31 V HA 0.477 4.540 4.120 -0.094 0.000 0.310 31 V C -0.155 176.167 176.094 0.381 0.000 1.053 31 V CA -0.939 61.530 62.300 0.281 0.000 0.957 31 V CB 1.784 33.738 31.823 0.217 0.000 1.018 31 V HN 0.939 nan 8.190 nan 0.000 0.452 32 M N 4.424 124.191 119.600 0.277 0.000 2.167 32 M HA 0.508 4.932 4.480 -0.094 0.000 0.333 32 M C -1.527 174.874 176.300 0.169 0.000 1.030 32 M CA -0.463 54.950 55.300 0.188 0.000 0.963 32 M CB 1.011 33.519 32.600 -0.154 0.000 1.589 32 M HN 0.498 nan 8.290 nan 0.000 0.431 33 L N 5.649 126.978 121.223 0.175 0.000 2.313 33 L HA 0.368 4.652 4.340 -0.094 0.000 0.282 33 L C -1.285 175.681 176.870 0.159 0.000 1.092 33 L CA -0.020 54.907 54.840 0.144 0.000 0.831 33 L CB 0.604 42.726 42.059 0.105 0.000 1.159 33 L HN 0.743 nan 8.230 nan 0.000 0.442 34 F N 4.701 124.648 119.950 -0.005 0.000 2.493 34 F HA 0.435 4.918 4.527 -0.073 0.000 0.329 34 F C 0.514 176.303 175.800 -0.018 0.000 1.126 34 F CA -0.620 57.365 58.000 -0.026 0.000 0.937 34 F CB 1.207 40.181 39.000 -0.044 0.000 1.146 34 F HN 0.428 nan 8.300 nan 0.000 0.442 35 R N 1.771 121.915 120.500 -0.594 0.000 2.811 35 R HA 0.306 4.590 4.340 -0.094 0.000 0.237 35 R C -0.168 175.856 176.300 -0.461 0.000 1.231 35 R CA -0.461 55.401 56.100 -0.398 0.000 1.070 35 R CB 0.509 30.623 30.300 -0.309 0.000 1.126 35 R HN 0.636 nan 8.270 nan 0.000 0.540 36 S N 1.960 117.595 115.700 -0.108 0.000 2.507 36 S HA 0.106 4.520 4.470 -0.094 0.000 0.299 36 S C -2.025 172.524 174.600 -0.085 0.000 1.214 36 S CA -1.258 56.894 58.200 -0.079 0.000 1.137 36 S CB 0.180 63.352 63.200 -0.047 0.000 1.009 36 S HN 0.259 nan 8.310 nan 0.000 0.512 37 P HA 0.128 nan 4.420 nan 0.000 0.272 37 P C -0.516 176.682 177.300 -0.170 0.000 1.230 37 P CA -0.408 62.635 63.100 -0.096 0.000 0.788 37 P CB 0.409 32.064 31.700 -0.076 0.000 0.949 38 Q N 1.120 120.833 119.800 -0.146 0.000 2.311 38 Q HA 0.232 4.516 4.340 -0.094 0.000 0.272 38 Q C 0.040 175.783 176.000 -0.428 0.000 1.012 38 Q CA 0.498 56.124 55.803 -0.294 0.000 0.891 38 Q CB 0.300 29.113 28.738 0.126 0.000 1.201 38 Q HN 0.495 nan 8.270 nan 0.000 0.391 39 E N 1.068 120.696 120.200 -0.952 0.000 2.419 39 E HA 0.172 4.466 4.350 -0.094 0.000 0.285 39 E C -1.589 174.711 176.600 -0.501 0.000 1.079 39 E CA -0.901 55.206 56.400 -0.489 0.000 0.864 39 E CB 0.269 29.819 29.700 -0.250 0.000 1.216 39 E HN 0.375 nan 8.360 nan 0.000 0.428 40 L N 3.072 124.208 121.223 -0.145 0.000 2.485 40 L HA 0.112 4.395 4.340 -0.094 0.000 0.279 40 L C -0.128 176.729 176.870 -0.021 0.000 1.124 40 L CA -0.202 54.631 54.840 -0.012 0.000 0.888 40 L CB 0.260 42.352 42.059 0.054 0.000 1.217 40 L HN 0.758 nan 8.230 nan 0.000 0.464 41 L N 4.996 126.204 121.223 -0.026 0.000 1.973 41 L HA 0.031 4.315 4.340 -0.094 0.000 0.208 41 L C 0.840 177.743 176.870 0.057 0.000 1.073 41 L CA 1.119 55.959 54.840 -0.000 0.000 0.746 41 L CB -0.518 41.532 42.059 -0.015 0.000 0.891 41 L HN 0.826 nan 8.230 nan 0.000 0.433 42 c N -3.851 114.803 118.600 0.090 0.000 3.251 42 c HA 0.673 5.186 4.570 -0.094 0.000 0.376 42 c C 0.489 174.697 174.090 0.197 0.000 1.791 42 c CA -0.822 55.584 56.329 0.129 0.000 1.163 42 c CB 0.751 43.308 42.510 0.077 0.000 2.128 42 c HN 0.439 nan 8.230 nan 0.000 0.429 43 G N -0.378 108.554 108.800 0.219 0.000 2.552 43 G HA2 0.884 4.788 3.960 -0.094 0.000 0.318 43 G HA3 0.884 4.788 3.960 -0.094 0.000 0.318 43 G C -0.700 174.323 174.900 0.205 0.000 1.240 43 G CA 0.410 45.673 45.100 0.271 0.000 1.002 43 G HN 1.661 nan 8.290 nan 0.000 0.493 44 A N -1.106 121.848 122.820 0.223 0.000 2.457 44 A HA 0.861 5.125 4.320 -0.094 0.000 0.305 44 A C -0.478 177.236 177.584 0.217 0.000 1.110 44 A CA 0.261 52.415 52.037 0.195 0.000 0.616 44 A CB 0.891 19.998 19.000 0.179 0.000 1.371 44 A HN 2.223 nan 8.150 nan 0.000 0.525 45 S N -0.454 115.373 115.700 0.212 0.000 2.556 45 S HA 0.684 5.097 4.470 -0.094 0.000 0.271 45 S C -1.234 173.495 174.600 0.215 0.000 1.135 45 S CA -0.636 57.707 58.200 0.237 0.000 0.858 45 S CB 1.509 64.852 63.200 0.238 0.000 1.114 45 S HN 1.333 nan 8.310 nan 0.000 0.468 46 L N 3.902 125.262 121.223 0.228 0.000 2.260 46 L HA 0.453 4.736 4.340 -0.094 0.000 0.289 46 L C 0.691 177.639 176.870 0.131 0.000 1.057 46 L CA -0.486 54.462 54.840 0.181 0.000 0.811 46 L CB 0.802 42.951 42.059 0.150 0.000 1.184 46 L HN 0.994 nan 8.230 nan 0.000 0.429 47 I N 0.924 121.578 120.570 0.139 0.000 4.139 47 I HA 0.200 4.313 4.170 -0.094 0.000 0.320 47 I C 0.488 176.670 176.117 0.108 0.000 1.290 47 I CA 0.012 61.367 61.300 0.091 0.000 1.253 47 I CB 0.799 38.856 38.000 0.095 0.000 1.122 47 I HN 0.549 nan 8.210 nan 0.000 0.421 48 S N 0.866 116.686 115.700 0.200 0.000 2.656 48 S HA 0.219 4.632 4.470 -0.094 0.000 0.273 48 S C -0.191 174.635 174.600 0.378 0.000 1.168 48 S CA -0.112 58.257 58.200 0.282 0.000 0.817 48 S CB 1.246 64.638 63.200 0.321 0.000 1.146 48 S HN 0.325 nan 8.310 nan 0.000 0.475 49 D N -0.546 120.143 120.400 0.482 0.000 2.332 49 D HA 0.096 4.679 4.640 -0.094 0.000 0.244 49 D C 0.814 177.217 176.300 0.172 0.000 1.136 49 D CA 0.044 54.283 54.000 0.400 0.000 0.884 49 D CB -0.180 40.650 40.800 0.049 0.000 0.906 49 D HN 0.562 nan 8.370 nan 0.000 0.520 50 R N -1.707 118.876 120.500 0.139 0.000 2.532 50 R HA 0.150 4.433 4.340 -0.094 0.000 0.312 50 R C -0.904 175.230 176.300 -0.275 0.000 0.923 50 R CA -0.359 55.679 56.100 -0.103 0.000 1.115 50 R CB 0.724 30.892 30.300 -0.220 0.000 1.703 50 R HN -0.002 nan 8.270 nan 0.000 0.498 51 W N 0.500 121.862 121.300 0.102 0.000 2.739 51 W HA 0.534 5.138 4.660 -0.093 0.000 0.331 51 W C -0.627 175.952 176.519 0.099 0.000 1.049 51 W CA -0.703 56.695 57.345 0.088 0.000 1.234 51 W CB 1.788 31.281 29.460 0.056 0.000 1.404 51 W HN -0.353 nan 8.180 nan 0.000 0.477 52 V N 4.608 124.724 119.914 0.338 0.000 2.555 52 V HA 0.421 4.484 4.120 -0.094 0.000 0.302 52 V C -0.815 175.439 176.094 0.266 0.000 1.038 52 V CA -1.072 61.381 62.300 0.255 0.000 0.887 52 V CB 1.608 33.546 31.823 0.191 0.000 0.991 52 V HN 0.336 nan 8.190 nan 0.000 0.434 53 L N 4.451 125.810 121.223 0.226 0.000 2.282 53 L HA 0.776 5.060 4.340 -0.094 0.000 0.288 53 L C 0.095 177.076 176.870 0.186 0.000 1.033 53 L CA 1.047 56.015 54.840 0.213 0.000 0.807 53 L CB 1.579 43.753 42.059 0.192 0.000 1.209 53 L HN 0.846 nan 8.230 nan 0.000 0.423 54 T N 2.910 117.565 114.554 0.168 0.000 2.669 54 T HA 0.829 5.122 4.350 -0.094 0.000 0.283 54 T C -1.223 173.514 174.700 0.062 0.000 1.019 54 T CA -0.116 62.050 62.100 0.110 0.000 1.039 54 T CB 1.382 70.298 68.868 0.080 0.000 1.374 54 T HN 0.756 nan 8.240 nan 0.000 0.523 55 A N 0.599 123.399 122.820 -0.032 0.000 2.289 55 A HA 0.693 4.957 4.320 -0.094 0.000 0.298 55 A C 1.321 178.746 177.584 -0.265 0.000 1.208 55 A CA 0.184 52.138 52.037 -0.138 0.000 0.845 55 A CB 0.332 19.204 19.000 -0.214 0.000 1.125 55 A HN 1.039 nan 8.150 nan 0.000 0.517 56 A N 1.661 124.279 122.820 -0.338 0.000 1.972 56 A HA -0.166 4.098 4.320 -0.094 0.000 0.219 56 A C 1.793 179.079 177.584 -0.496 0.000 1.169 56 A CA 1.751 53.484 52.037 -0.507 0.000 0.635 56 A CB -1.010 17.463 19.000 -0.878 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.861 117.010 119.070 -0.331 0.000 2.543 57 H HA -0.092 4.408 4.556 -0.094 0.000 0.286 57 H C 1.723 177.066 175.328 0.025 0.000 1.037 57 H CA 1.289 57.348 56.048 0.018 0.000 1.250 57 H CB -0.576 29.292 29.762 0.176 0.000 1.373 57 H HN 0.430 nan 8.280 nan 0.000 0.580 58 c N 1.173 119.529 118.600 -0.406 0.000 2.450 58 c HA 0.172 4.686 4.570 -0.094 0.000 0.279 58 c C 1.557 175.605 174.090 -0.069 0.000 1.335 58 c CA -0.134 56.069 56.329 -0.210 0.000 1.749 58 c CB -0.608 41.776 42.510 -0.210 0.000 1.963 58 c HN 0.359 nan 8.230 nan 0.000 0.501 59 L N -0.431 120.749 121.223 -0.072 0.000 2.400 59 L HA 0.397 4.681 4.340 -0.094 0.000 0.264 59 L C 0.420 177.280 176.870 -0.016 0.000 1.061 59 L CA -0.016 54.804 54.840 -0.034 0.000 0.799 59 L CB 0.590 42.634 42.059 -0.026 0.000 1.240 59 L HN -0.095 nan 8.230 nan 0.000 0.461 60 T N -0.944 113.591 114.554 -0.031 0.000 2.944 60 T HA 0.151 4.445 4.350 -0.094 0.000 0.284 60 T C 0.746 175.429 174.700 -0.029 0.000 1.010 60 T CA -0.436 61.644 62.100 -0.033 0.000 1.025 60 T CB 1.475 70.323 68.868 -0.033 0.000 1.079 60 T HN 0.608 nan 8.240 nan 0.000 0.516 61 E N 1.555 121.733 120.200 -0.036 0.000 2.070 61 E HA -0.164 4.130 4.350 -0.094 0.000 0.197 61 E C 1.957 178.544 176.600 -0.021 0.000 1.004 61 E CA 1.482 57.863 56.400 -0.031 0.000 0.805 61 E CB -0.133 29.540 29.700 -0.045 0.000 0.744 61 E HN 0.406 nan 8.360 nan 0.000 0.451 62 N N 0.849 119.535 118.700 -0.023 0.000 2.137 62 N HA -0.153 4.531 4.740 -0.094 0.000 0.190 62 N C 0.998 176.499 175.510 -0.015 0.000 1.017 62 N CA 1.275 54.314 53.050 -0.018 0.000 0.859 62 N CB -0.300 38.175 38.487 -0.021 0.000 1.002 62 N HN 0.176 nan 8.380 nan 0.000 0.428 63 D N -0.097 120.291 120.400 -0.020 0.000 2.310 63 D HA 0.029 4.612 4.640 -0.094 0.000 0.212 63 D C 0.402 176.689 176.300 -0.023 0.000 0.965 63 D CA 0.581 54.565 54.000 -0.026 0.000 0.879 63 D CB 0.288 41.069 40.800 -0.032 0.000 0.921 63 D HN 0.262 nan 8.370 nan 0.000 0.510 64 L N -0.271 120.949 121.223 -0.006 0.000 2.309 64 L HA 0.476 4.760 4.340 -0.094 0.000 0.261 64 L C -0.943 175.955 176.870 0.047 0.000 1.021 64 L CA -1.029 53.820 54.840 0.015 0.000 0.823 64 L CB 2.102 44.172 42.059 0.017 0.000 1.366 64 L HN -0.277 nan 8.230 nan 0.000 0.423 65 L N 1.258 122.536 121.223 0.092 0.000 2.436 65 L HA 0.568 4.851 4.340 -0.094 0.000 0.268 65 L C -0.685 176.278 176.870 0.154 0.000 0.974 65 L CA -0.322 54.597 54.840 0.131 0.000 0.826 65 L CB 2.205 44.383 42.059 0.199 0.000 1.291 65 L HN 0.164 nan 8.230 nan 0.000 0.406 66 V N 4.629 124.610 119.914 0.111 0.000 2.398 66 V HA 0.589 4.653 4.120 -0.094 0.000 0.286 66 V C -0.242 175.905 176.094 0.087 0.000 1.026 66 V CA -0.621 61.744 62.300 0.108 0.000 0.868 66 V CB 1.710 33.589 31.823 0.093 0.000 0.982 66 V HN 0.634 nan 8.190 nan 0.000 0.443 67 R N 5.826 126.374 120.500 0.080 0.000 2.435 67 R HA 0.635 4.919 4.340 -0.094 0.000 0.308 67 R C -1.171 175.178 176.300 0.082 0.000 0.975 67 R CA -0.471 55.651 56.100 0.037 0.000 0.867 67 R CB 1.849 32.111 30.300 -0.064 0.000 1.171 67 R HN 0.597 nan 8.270 nan 0.000 0.470 68 I N 0.588 121.211 120.570 0.089 0.000 2.460 68 I HA 0.469 4.583 4.170 -0.094 0.000 0.298 68 I C 1.104 177.281 176.117 0.099 0.000 0.989 68 I CA -0.539 60.831 61.300 0.117 0.000 1.173 68 I CB 1.879 39.953 38.000 0.124 0.000 1.338 68 I HN 0.881 nan 8.210 nan 0.000 0.456 69 G N 3.359 112.230 108.800 0.118 0.000 2.141 69 G HA2 -0.217 3.687 3.960 -0.094 0.000 0.242 69 G HA3 -0.217 3.687 3.960 -0.094 0.000 0.242 69 G C 0.080 175.032 174.900 0.088 0.000 0.982 69 G CA -0.384 44.784 45.100 0.114 0.000 0.662 69 G HN 0.636 nan 8.290 nan 0.000 0.527 70 K N -1.033 119.460 120.400 0.155 0.000 2.154 70 K HA 0.578 4.842 4.320 -0.094 0.000 0.264 70 K C 0.716 177.542 176.600 0.377 0.000 1.008 70 K CA -0.160 56.246 56.287 0.197 0.000 0.937 70 K CB 1.161 33.737 32.500 0.128 0.000 1.002 70 K HN 0.318 nan 8.250 nan 0.000 0.469 71 H N -0.343 118.842 119.070 0.192 0.000 2.348 71 H HA 0.126 4.614 4.556 -0.113 0.000 0.233 71 H C 0.002 175.529 175.328 0.332 0.000 0.889 71 H CA 0.243 56.416 56.048 0.209 0.000 1.034 71 H CB 0.652 30.437 29.762 0.038 0.000 1.393 71 H HN 0.462 nan 8.280 nan 0.000 0.422 72 S N 0.878 116.657 115.700 0.131 0.000 2.499 72 S HA 0.149 4.563 4.470 -0.094 0.000 0.275 72 S C 1.361 175.885 174.600 -0.127 0.000 1.257 72 S CA -0.403 57.805 58.200 0.013 0.000 1.050 72 S CB 0.739 63.931 63.200 -0.015 0.000 0.937 72 S HN 0.527 nan 8.310 nan 0.000 0.490 73 R N 2.443 122.862 120.500 -0.135 0.000 2.073 73 R HA -0.087 4.197 4.340 -0.094 0.000 0.234 73 R C 1.893 178.014 176.300 -0.300 0.000 1.134 73 R CA 2.259 58.103 56.100 -0.426 0.000 0.952 73 R CB -0.469 29.729 30.300 -0.169 0.000 0.850 73 R HN 0.804 nan 8.270 nan 0.000 0.433 74 T N -1.963 112.504 114.554 -0.145 0.000 2.969 74 T HA 0.257 4.551 4.350 -0.094 0.000 0.250 74 T C 0.426 175.076 174.700 -0.084 0.000 1.021 74 T CA -0.641 61.399 62.100 -0.099 0.000 1.003 74 T CB 0.199 69.048 68.868 -0.032 0.000 1.040 74 T HN -0.051 nan 8.240 nan 0.000 0.492 75 R N 1.383 121.838 120.500 -0.075 0.000 2.641 75 R HA 0.386 4.669 4.340 -0.094 0.000 0.269 75 R C -0.031 176.226 176.300 -0.073 0.000 1.074 75 R CA -0.756 55.313 56.100 -0.052 0.000 1.133 75 R CB -0.069 30.199 30.300 -0.054 0.000 1.029 75 R HN 0.448 nan 8.270 nan 0.000 0.488 76 Y N 1.237 121.457 120.300 -0.134 0.000 2.576 76 Y HA 0.439 4.961 4.550 -0.046 0.000 0.406 76 Y C -0.101 175.732 175.900 -0.111 0.000 1.381 76 Y CA -0.672 57.338 58.100 -0.150 0.000 1.763 76 Y CB 0.882 39.259 38.460 -0.139 0.000 1.736 76 Y HN 0.525 nan 8.280 nan 0.000 0.634 77 R N 1.435 121.564 120.500 -0.618 0.000 2.678 77 R HA 0.179 4.463 4.340 -0.094 0.000 0.267 77 R C -0.840 175.322 176.300 -0.230 0.000 1.173 77 R CA 0.232 56.081 56.100 -0.419 0.000 1.061 77 R CB 0.117 30.313 30.300 -0.175 0.000 1.262 77 R HN 1.037 nan 8.270 nan 0.000 0.427 78 N N 1.994 120.597 118.700 -0.162 0.000 2.980 78 N HA -0.222 4.461 4.740 -0.094 0.000 0.219 78 N C 0.540 175.988 175.510 -0.103 0.000 0.883 78 N CA 1.395 54.392 53.050 -0.088 0.000 1.018 78 N CB -0.624 37.826 38.487 -0.062 0.000 1.041 78 N HN 0.486 nan 8.380 nan 0.000 0.592 79 I N 0.821 121.277 120.570 -0.191 0.000 3.136 79 I HA 0.003 4.116 4.170 -0.094 0.000 0.262 79 I C 0.940 176.986 176.117 -0.119 0.000 1.132 79 I CA 0.199 61.365 61.300 -0.223 0.000 1.450 79 I CB 0.125 37.870 38.000 -0.425 0.000 1.315 79 I HN 0.157 nan 8.210 nan 0.000 0.460 80 E N 2.673 122.776 120.200 -0.162 0.000 2.249 80 E HA 0.311 4.605 4.350 -0.094 0.000 0.280 80 E C -0.778 175.808 176.600 -0.022 0.000 1.016 80 E CA -0.711 55.636 56.400 -0.087 0.000 0.830 80 E CB 1.304 30.916 29.700 -0.147 0.000 1.081 80 E HN -0.151 nan 8.360 nan 0.000 0.395 81 K N 3.452 123.875 120.400 0.038 0.000 2.185 81 K HA 0.458 4.722 4.320 -0.094 0.000 0.269 81 K C -0.721 175.918 176.600 0.064 0.000 0.987 81 K CA -0.749 55.576 56.287 0.063 0.000 0.865 81 K CB 1.213 33.761 32.500 0.080 0.000 1.090 81 K HN 0.574 nan 8.250 nan 0.000 0.450 82 I N 2.412 123.023 120.570 0.070 0.000 2.339 82 I HA 0.293 4.407 4.170 -0.094 0.000 0.290 82 I C -0.154 175.992 176.117 0.047 0.000 0.994 82 I CA -0.301 61.031 61.300 0.054 0.000 1.191 82 I CB 1.578 39.607 38.000 0.048 0.000 1.343 82 I HN 0.496 nan 8.210 nan 0.000 0.458 83 S N 6.216 121.944 115.700 0.048 0.000 2.745 83 S HA 0.694 5.108 4.470 -0.094 0.000 0.306 83 S C -0.528 174.093 174.600 0.034 0.000 1.137 83 S CA -0.997 57.224 58.200 0.036 0.000 0.900 83 S CB 2.256 65.476 63.200 0.033 0.000 1.176 83 S HN 0.449 nan 8.310 nan 0.000 0.520 84 M N 1.455 121.066 119.600 0.018 0.000 2.578 84 M HA 0.499 4.923 4.480 -0.094 0.000 0.321 84 M C -1.311 174.985 176.300 -0.007 0.000 1.182 84 M CA -0.617 54.688 55.300 0.008 0.000 0.965 84 M CB 1.339 33.939 32.600 -0.000 0.000 1.694 84 M HN 0.419 nan 8.290 nan 0.000 0.461 85 L N 1.130 122.347 121.223 -0.010 0.000 2.312 85 L HA 0.337 4.621 4.340 -0.094 0.000 0.281 85 L C 0.969 177.812 176.870 -0.045 0.000 1.070 85 L CA -0.205 54.619 54.840 -0.027 0.000 0.805 85 L CB 0.893 42.944 42.059 -0.014 0.000 1.174 85 L HN 0.865 nan 8.230 nan 0.000 0.434 86 E N 1.630 121.788 120.200 -0.070 0.000 2.415 86 E HA 0.049 4.342 4.350 -0.094 0.000 0.197 86 E C -0.018 176.533 176.600 -0.082 0.000 1.007 86 E CA 0.362 56.720 56.400 -0.069 0.000 0.890 86 E CB 0.759 30.414 29.700 -0.076 0.000 0.891 86 E HN 0.436 nan 8.360 nan 0.000 0.496 87 K N 0.175 120.515 120.400 -0.099 0.000 2.675 87 K HA 0.343 4.607 4.320 -0.094 0.000 0.280 87 K C -1.964 174.530 176.600 -0.178 0.000 0.993 87 K CA -0.477 55.695 56.287 -0.192 0.000 0.863 87 K CB 0.992 33.348 32.500 -0.239 0.000 1.438 87 K HN 0.076 nan 8.250 nan 0.000 0.389 88 I N 3.062 123.467 120.570 -0.276 0.000 2.465 88 I HA 0.410 4.524 4.170 -0.094 0.000 0.291 88 I C -0.952 175.030 176.117 -0.224 0.000 1.014 88 I CA -0.964 60.273 61.300 -0.105 0.000 1.093 88 I CB 1.404 39.387 38.000 -0.028 0.000 1.267 88 I HN 0.395 nan 8.210 nan 0.000 0.431 89 Y N 6.203 126.574 120.300 0.119 0.000 2.338 89 Y HA 0.475 4.968 4.550 -0.095 0.000 0.328 89 Y C -0.097 176.016 175.900 0.355 0.000 0.965 89 Y CA -0.968 57.243 58.100 0.185 0.000 1.208 89 Y CB 1.018 39.547 38.460 0.114 0.000 1.132 89 Y HN 0.226 nan 8.280 nan 0.000 0.469 90 I N 2.996 123.806 120.570 0.400 0.000 2.440 90 I HA 0.103 4.216 4.170 -0.094 0.000 0.294 90 I C 0.566 176.800 176.117 0.195 0.000 0.995 90 I CA -0.734 60.713 61.300 0.245 0.000 1.306 90 I CB 0.752 38.853 38.000 0.170 0.000 1.407 90 I HN 0.650 nan 8.210 nan 0.000 0.501 91 H N 8.292 127.174 119.070 -0.315 0.000 2.975 91 H HA 0.086 4.585 4.556 -0.094 0.000 0.303 91 H C -1.619 173.608 175.328 -0.168 0.000 1.023 91 H CA -1.439 54.184 56.048 -0.708 0.000 1.473 91 H CB 1.227 30.382 29.762 -1.013 0.000 1.498 91 H HN 0.293 nan 8.280 nan 0.000 0.549 92 P HA -0.185 nan 4.420 nan 0.000 0.217 92 P C 0.403 177.842 177.300 0.231 0.000 1.151 92 P CA 1.504 64.684 63.100 0.133 0.000 0.849 92 P CB 0.229 31.962 31.700 0.055 0.000 0.787 93 R N -1.365 119.376 120.500 0.402 0.000 2.702 93 R HA 0.145 4.429 4.340 -0.094 0.000 0.314 93 R C 0.201 176.520 176.300 0.033 0.000 1.152 93 R CA -0.665 55.533 56.100 0.164 0.000 1.097 93 R CB -0.559 29.812 30.300 0.120 0.000 1.343 93 R HN 0.227 nan 8.270 nan 0.000 0.575 94 Y N 1.483 121.767 120.300 -0.026 0.000 2.425 94 Y HA 0.107 4.602 4.550 -0.093 0.000 0.331 94 Y C -0.119 175.757 175.900 -0.040 0.000 1.157 94 Y CA -1.097 56.965 58.100 -0.062 0.000 1.372 94 Y CB 0.476 38.954 38.460 0.030 0.000 1.253 94 Y HN -0.089 nan 8.280 nan 0.000 0.536 95 N N 8.078 126.569 118.700 -0.349 0.000 2.817 95 N HA 0.059 4.743 4.740 -0.094 0.000 0.234 95 N C -0.370 174.760 175.510 -0.634 0.000 1.066 95 N CA -0.691 52.048 53.050 -0.517 0.000 0.926 95 N CB -0.171 38.134 38.487 -0.304 0.000 1.176 95 N HN 0.849 nan 8.380 nan 0.000 0.506 96 W N 3.574 124.342 121.300 -0.886 0.000 2.979 96 W HA 0.183 4.787 4.660 -0.093 0.000 0.425 96 W C 0.874 177.194 176.519 -0.331 0.000 0.884 96 W CA -0.550 56.400 57.345 -0.657 0.000 2.044 96 W CB -0.607 28.480 29.460 -0.623 0.000 0.872 96 W HN 0.530 nan 8.180 nan 0.000 0.759 97 E N 3.308 123.294 120.200 -0.357 0.000 2.119 97 E HA -0.357 3.937 4.350 -0.094 0.000 0.221 97 E C 1.152 177.574 176.600 -0.296 0.000 1.062 97 E CA 2.998 59.231 56.400 -0.277 0.000 0.894 97 E CB -0.193 29.359 29.700 -0.246 0.000 0.785 97 E HN 0.432 nan 8.360 nan 0.000 0.472 98 N N -0.930 117.592 118.700 -0.297 0.000 2.160 98 N HA 0.085 4.768 4.740 -0.094 0.000 0.226 98 N C 0.176 175.473 175.510 -0.355 0.000 1.256 98 N CA 0.160 52.981 53.050 -0.382 0.000 0.890 98 N CB 0.503 38.803 38.487 -0.310 0.000 1.116 98 N HN 0.342 nan 8.380 nan 0.000 0.517 99 L N -0.053 121.061 121.223 -0.182 0.000 3.814 99 L HA -0.188 4.096 4.340 -0.094 0.000 0.408 99 L C -0.939 176.024 176.870 0.155 0.000 1.213 99 L CA 0.254 55.131 54.840 0.062 0.000 0.876 99 L CB -1.682 40.389 42.059 0.020 0.000 2.047 99 L HN 0.236 nan 8.230 nan 0.000 0.737 100 D N 1.272 121.697 120.400 0.042 0.000 2.351 100 D HA 0.368 4.952 4.640 -0.094 0.000 0.251 100 D C 0.937 177.272 176.300 0.057 0.000 1.137 100 D CA 0.358 54.380 54.000 0.036 0.000 0.879 100 D CB 0.481 41.255 40.800 -0.044 0.000 1.181 100 D HN 0.210 nan 8.370 nan 0.000 0.448 101 R N 1.825 122.325 120.500 0.000 0.000 3.532 101 R HA -0.189 4.095 4.340 -0.094 0.000 0.284 101 R C -0.771 175.511 176.300 -0.031 0.000 1.140 101 R CA 0.379 56.387 56.100 -0.153 0.000 0.768 101 R CB -1.892 28.102 30.300 -0.510 0.000 1.252 101 R HN 0.452 nan 8.270 nan 0.000 0.454 102 D N 1.401 121.850 120.400 0.083 0.000 2.541 102 D HA 0.328 4.911 4.640 -0.094 0.000 0.231 102 D C -0.211 176.056 176.300 -0.055 0.000 1.163 102 D CA 0.354 54.368 54.000 0.024 0.000 1.077 102 D CB 0.056 40.993 40.800 0.229 0.000 1.110 102 D HN 0.369 nan 8.370 nan 0.000 0.499 103 I N 0.911 121.396 120.570 -0.141 0.000 2.841 103 I HA 0.659 4.773 4.170 -0.094 0.000 0.298 103 I C -1.749 174.346 176.117 -0.037 0.000 1.304 103 I CA -0.541 60.738 61.300 -0.034 0.000 1.019 103 I CB 1.711 39.729 38.000 0.029 0.000 1.282 103 I HN 0.240 nan 8.210 nan 0.000 0.432 104 A N 6.659 129.573 122.820 0.157 0.000 2.606 104 A HA 0.876 5.139 4.320 -0.094 0.000 0.293 104 A C -2.176 175.653 177.584 0.408 0.000 1.082 104 A CA -0.531 51.690 52.037 0.307 0.000 0.685 104 A CB 1.707 20.792 19.000 0.141 0.000 1.284 104 A HN 0.613 nan 8.150 nan 0.000 0.408 105 L N 0.376 121.885 121.223 0.477 0.000 2.354 105 L HA 0.753 5.037 4.340 -0.094 0.000 0.264 105 L C -0.709 176.447 176.870 0.476 0.000 1.008 105 L CA -0.382 54.717 54.840 0.431 0.000 0.819 105 L CB 2.302 44.542 42.059 0.302 0.000 1.339 105 L HN 0.776 nan 8.230 nan 0.000 0.420 106 M N 2.952 122.808 119.600 0.427 0.000 2.124 106 M HA 0.319 4.742 4.480 -0.094 0.000 0.280 106 M C -0.854 175.498 176.300 0.087 0.000 0.954 106 M CA -0.464 54.991 55.300 0.258 0.000 0.958 106 M CB 2.063 34.755 32.600 0.154 0.000 1.611 106 M HN 0.349 nan 8.290 nan 0.000 0.449 107 K N 4.492 124.815 120.400 -0.129 0.000 2.339 107 K HA 0.479 4.743 4.320 -0.094 0.000 0.286 107 K C -0.910 175.492 176.600 -0.331 0.000 1.050 107 K CA -0.402 55.469 56.287 -0.693 0.000 0.956 107 K CB 0.779 32.698 32.500 -0.969 0.000 0.990 107 K HN 0.735 nan 8.250 nan 0.000 0.475 108 L N 4.351 125.385 121.223 -0.314 0.000 2.467 108 L HA 0.020 4.304 4.340 -0.094 0.000 0.270 108 L C 1.404 178.191 176.870 -0.138 0.000 1.205 108 L CA -0.128 54.621 54.840 -0.151 0.000 0.828 108 L CB 0.496 42.496 42.059 -0.098 0.000 1.101 108 L HN 0.826 nan 8.230 nan 0.000 0.479 109 K N 0.989 121.342 120.400 -0.078 0.000 2.097 109 K HA -0.080 4.184 4.320 -0.094 0.000 0.205 109 K C -0.138 176.428 176.600 -0.057 0.000 1.050 109 K CA 1.295 57.546 56.287 -0.061 0.000 0.938 109 K CB 0.193 32.672 32.500 -0.035 0.000 0.718 109 K HN 0.518 nan 8.250 nan 0.000 0.442 110 K N -0.445 119.926 120.400 -0.047 0.000 2.508 110 K HA 0.392 4.655 4.320 -0.094 0.000 0.260 110 K C -2.986 173.593 176.600 -0.035 0.000 0.949 110 K CA -2.276 53.988 56.287 -0.039 0.000 0.834 110 K CB 1.598 34.084 32.500 -0.023 0.000 1.365 110 K HN -0.323 nan 8.250 nan 0.000 0.437 111 P HA -0.003 nan 4.420 nan 0.000 0.269 111 P C -0.604 176.683 177.300 -0.022 0.000 1.209 111 P CA -0.566 62.513 63.100 -0.034 0.000 0.776 111 P CB 0.821 32.487 31.700 -0.056 0.000 0.876 112 V N 2.065 121.990 119.914 0.019 0.000 2.539 112 V HA 0.608 4.671 4.120 -0.094 0.000 0.292 112 V C -0.121 175.954 176.094 -0.032 0.000 1.045 112 V CA -0.767 61.574 62.300 0.067 0.000 0.945 112 V CB 1.081 33.006 31.823 0.170 0.000 0.993 112 V HN 0.750 nan 8.190 nan 0.000 0.464 113 A N 6.340 129.157 122.820 -0.005 0.000 2.331 113 A HA 0.710 4.974 4.320 -0.094 0.000 0.283 113 A C -0.429 177.268 177.584 0.187 0.000 1.142 113 A CA -0.388 51.604 52.037 -0.075 0.000 0.812 113 A CB 0.150 19.134 19.000 -0.026 0.000 1.074 113 A HN 0.674 nan 8.150 nan 0.000 0.497 114 F N 1.185 121.161 119.950 0.043 0.000 2.399 114 F HA 0.610 5.079 4.527 -0.097 0.000 0.313 114 F C 1.303 177.141 175.800 0.063 0.000 1.202 114 F CA -0.109 57.926 58.000 0.058 0.000 1.192 114 F CB 0.909 39.942 39.000 0.055 0.000 1.256 114 F HN 0.830 nan 8.300 nan 0.000 0.558 115 S N -0.747 115.112 115.700 0.265 0.000 2.671 115 S HA 0.255 4.669 4.470 -0.094 0.000 0.270 115 S C -0.120 174.443 174.600 -0.061 0.000 1.166 115 S CA -0.658 57.603 58.200 0.102 0.000 0.868 115 S CB 0.767 64.055 63.200 0.146 0.000 1.190 115 S HN 0.312 nan 8.310 nan 0.000 0.494 116 D N -0.017 120.182 120.400 -0.335 0.000 2.264 116 D HA 0.093 4.677 4.640 -0.094 0.000 0.208 116 D C 0.884 176.779 176.300 -0.675 0.000 0.966 116 D CA 1.533 55.170 54.000 -0.605 0.000 0.864 116 D CB -0.268 39.963 40.800 -0.948 0.000 0.933 116 D HN 0.571 nan 8.370 nan 0.000 0.499 117 Y N -0.581 119.705 120.300 -0.023 0.000 2.458 117 Y HA 0.345 4.862 4.550 -0.055 0.000 0.254 117 Y C 0.724 176.594 175.900 -0.050 0.000 1.120 117 Y CA -0.195 57.872 58.100 -0.056 0.000 1.282 117 Y CB 0.617 39.054 38.460 -0.039 0.000 1.109 117 Y HN -0.174 nan 8.280 nan 0.000 0.526 118 I N 0.440 121.065 120.570 0.091 0.000 2.439 118 I HA 0.378 4.492 4.170 -0.094 0.000 0.285 118 I C -1.216 174.909 176.117 0.014 0.000 1.021 118 I CA -0.520 60.826 61.300 0.076 0.000 1.091 118 I CB 1.580 39.683 38.000 0.173 0.000 1.242 118 I HN 0.033 nan 8.210 nan 0.000 0.439 119 H N 6.913 125.856 119.070 -0.212 0.000 3.079 119 H HA 0.466 4.965 4.556 -0.096 0.000 0.356 119 H C -2.954 172.255 175.328 -0.197 0.000 1.221 119 H CA -1.020 54.808 56.048 -0.366 0.000 1.185 119 H CB 3.205 32.877 29.762 -0.149 0.000 1.882 119 H HN 0.220 nan 8.280 nan 0.000 0.543 120 P HA 0.171 nan 4.420 nan 0.000 0.281 120 P C -0.798 176.504 177.300 0.004 0.000 1.249 120 P CA -0.422 62.543 63.100 -0.226 0.000 0.810 120 P CB 1.607 33.106 31.700 -0.334 0.000 1.008 121 V N 2.209 122.065 119.914 -0.098 0.000 2.973 121 V HA 0.301 4.364 4.120 -0.094 0.000 0.314 121 V C -0.282 175.630 176.094 -0.302 0.000 1.066 121 V CA -0.458 61.549 62.300 -0.487 0.000 1.021 121 V CB 1.344 32.541 31.823 -1.044 0.000 1.076 121 V HN 0.664 nan 8.190 nan 0.000 0.462 122 C N 5.068 124.134 119.300 -0.390 0.000 2.405 122 C HA 0.535 4.938 4.460 -0.094 0.000 0.365 122 C C 0.097 175.043 174.990 -0.074 0.000 1.233 122 C CA -0.890 57.953 59.018 -0.292 0.000 2.230 122 C CB 0.151 27.468 27.740 -0.705 0.000 2.443 122 C HN 0.700 nan 8.230 nan 0.000 0.556 123 L N 4.319 125.594 121.223 0.088 0.000 2.325 123 L HA 0.427 4.710 4.340 -0.094 0.000 0.279 123 L C -2.045 175.024 176.870 0.331 0.000 1.054 123 L CA -1.401 53.556 54.840 0.195 0.000 0.804 123 L CB 0.878 43.025 42.059 0.146 0.000 1.200 123 L HN 0.404 nan 8.230 nan 0.000 0.436 124 P HA 0.145 nan 4.420 nan 0.000 0.277 124 P C -1.510 175.816 177.300 0.044 0.000 1.240 124 P CA -0.519 62.639 63.100 0.096 0.000 0.798 124 P CB 0.629 32.315 31.700 -0.022 0.000 0.979 125 D N 0.709 121.000 120.400 -0.181 0.000 2.229 125 D HA 0.152 4.735 4.640 -0.094 0.000 0.249 125 D C 1.082 176.969 176.300 -0.687 0.000 1.027 125 D CA -0.804 53.056 54.000 -0.234 0.000 0.923 125 D CB 1.265 41.976 40.800 -0.148 0.000 1.174 125 D HN 0.306 nan 8.370 nan 0.000 0.443 126 R N 0.288 120.370 120.500 -0.696 0.000 2.119 126 R HA -0.214 4.070 4.340 -0.094 0.000 0.246 126 R C 1.339 177.316 176.300 -0.538 0.000 1.146 126 R CA 1.860 57.456 56.100 -0.839 0.000 0.962 126 R CB 0.092 30.297 30.300 -0.158 0.000 0.863 126 R HN 0.524 nan 8.270 nan 0.000 0.442 127 E N -0.358 119.632 120.200 -0.350 0.000 2.122 127 E HA -0.011 4.283 4.350 -0.094 0.000 0.190 127 E C 0.518 176.947 176.600 -0.285 0.000 0.977 127 E CA 0.501 56.750 56.400 -0.252 0.000 0.820 127 E CB -0.640 28.959 29.700 -0.169 0.000 0.770 127 E HN 0.088 nan 8.360 nan 0.000 0.462 128 T N 2.559 116.893 114.554 -0.366 0.000 2.829 128 T HA 0.245 4.539 4.350 -0.094 0.000 0.293 128 T C 1.119 175.599 174.700 -0.366 0.000 0.970 128 T CA 0.540 62.391 62.100 -0.415 0.000 1.168 128 T CB 0.200 68.647 68.868 -0.702 0.000 0.911 128 T HN 0.266 nan 8.240 nan 0.000 0.535 129 L N 1.371 122.546 121.223 -0.080 0.000 2.208 129 L HA -0.132 4.152 4.340 -0.094 0.000 0.478 129 L C 0.737 177.554 176.870 -0.087 0.000 0.724 129 L CA 0.265 55.122 54.840 0.028 0.000 2.975 129 L CB -1.013 41.034 42.059 -0.020 0.000 0.837 129 L HN 0.514 nan 8.230 nan 0.000 0.703 130 L N 3.103 124.208 121.223 -0.197 0.000 2.400 130 L HA 0.137 4.420 4.340 -0.094 0.000 0.262 130 L C 0.089 176.756 176.870 -0.338 0.000 1.309 130 L CA 1.130 55.793 54.840 -0.295 0.000 1.186 130 L CB -0.138 41.747 42.059 -0.290 0.000 1.375 130 L HN 0.293 nan 8.230 nan 0.000 0.433 131 Q N 1.462 120.982 119.800 -0.466 0.000 2.331 131 Q HA 0.486 4.770 4.340 -0.094 0.000 0.272 131 Q C -0.316 175.414 176.000 -0.450 0.000 1.062 131 Q CA -0.768 54.674 55.803 -0.602 0.000 0.806 131 Q CB 2.623 30.716 28.738 -1.074 0.000 1.312 131 Q HN 0.573 nan 8.270 nan 0.000 0.431 132 A N 0.947 123.596 122.820 -0.286 0.000 2.548 132 A HA 0.441 4.705 4.320 -0.094 0.000 0.247 132 A C 1.183 178.727 177.584 -0.066 0.000 1.067 132 A CA 1.291 53.238 52.037 -0.150 0.000 0.757 132 A CB -0.678 18.250 19.000 -0.120 0.000 0.996 132 A HN 1.055 nan 8.150 nan 0.000 0.504 133 G N 1.280 110.092 108.800 0.019 0.000 2.345 133 G HA2 -0.218 3.686 3.960 -0.094 0.000 0.218 133 G HA3 -0.218 3.686 3.960 -0.094 0.000 0.218 133 G C 0.132 175.198 174.900 0.277 0.000 1.058 133 G CA 0.156 45.335 45.100 0.131 0.000 0.632 133 G HN 0.745 nan 8.290 nan 0.000 0.508 134 Y N 2.001 122.276 120.300 -0.041 0.000 2.497 134 Y HA 0.559 5.053 4.550 -0.094 0.000 0.334 134 Y C 1.137 177.026 175.900 -0.020 0.000 1.199 134 Y CA -0.463 57.614 58.100 -0.038 0.000 1.425 134 Y CB 0.532 38.957 38.460 -0.058 0.000 1.291 134 Y HN 0.178 nan 8.280 nan 0.000 0.562 135 K N 1.202 121.653 120.400 0.085 0.000 2.144 135 K HA 0.615 4.879 4.320 -0.094 0.000 0.270 135 K C 0.395 176.986 176.600 -0.016 0.000 1.005 135 K CA -0.231 56.075 56.287 0.031 0.000 0.932 135 K CB 1.066 33.564 32.500 -0.003 0.000 1.021 135 K HN 0.872 nan 8.250 nan 0.000 0.462 136 G N 0.868 109.581 108.800 -0.146 0.000 3.105 136 G HA2 0.580 4.484 3.960 -0.094 0.000 0.277 136 G HA3 0.580 4.484 3.960 -0.094 0.000 0.277 136 G C -1.471 173.057 174.900 -0.620 0.000 1.375 136 G CA -0.606 44.121 45.100 -0.621 0.000 0.962 136 G HN 0.510 nan 8.290 nan 0.000 0.541 137 R N -0.830 119.247 120.500 -0.705 0.000 2.621 137 R HA 0.624 4.908 4.340 -0.094 0.000 0.284 137 R C -1.647 174.474 176.300 -0.300 0.000 0.998 137 R CA -0.458 55.452 56.100 -0.316 0.000 0.895 137 R CB 2.256 32.503 30.300 -0.089 0.000 1.195 137 R HN 0.385 nan 8.270 nan 0.000 0.450 138 V N 2.311 122.169 119.914 -0.094 0.000 2.628 138 V HA 0.621 4.685 4.120 -0.094 0.000 0.306 138 V C -0.172 175.931 176.094 0.014 0.000 1.045 138 V CA -0.680 61.652 62.300 0.053 0.000 0.905 138 V CB 1.781 33.730 31.823 0.211 0.000 0.997 138 V HN 1.003 nan 8.190 nan 0.000 0.436 139 T N -0.093 114.466 114.554 0.008 0.000 2.900 139 T HA 0.949 5.243 4.350 -0.094 0.000 0.303 139 T C -0.275 174.345 174.700 -0.134 0.000 1.142 139 T CA -0.265 61.770 62.100 -0.108 0.000 1.007 139 T CB 2.092 70.847 68.868 -0.188 0.000 1.156 139 T HN 1.583 nan 8.240 nan 0.000 0.490 140 G N -0.297 108.342 108.800 -0.268 0.000 2.338 140 G HA2 0.398 4.301 3.960 -0.094 0.000 0.295 140 G HA3 0.398 4.301 3.960 -0.094 0.000 0.295 140 G C -1.245 173.481 174.900 -0.290 0.000 1.461 140 G CA -0.830 44.129 45.100 -0.235 0.000 0.817 140 G HN 0.655 nan 8.290 nan 0.000 0.556 141 W N 1.248 122.568 121.300 0.032 0.000 3.325 141 W HA 0.385 4.989 4.660 -0.095 0.000 0.370 141 W C 1.102 177.641 176.519 0.035 0.000 1.169 141 W CA -0.159 57.198 57.345 0.020 0.000 1.874 141 W CB 0.480 29.955 29.460 0.026 0.000 1.076 141 W HN 0.776 nan 8.180 nan 0.000 0.684 142 G N 1.337 110.261 108.800 0.208 0.000 2.599 142 G HA2 0.049 3.953 3.960 -0.094 0.000 0.264 142 G HA3 0.049 3.953 3.960 -0.094 0.000 0.264 142 G C 0.363 175.332 174.900 0.116 0.000 1.200 142 G CA -0.542 44.650 45.100 0.154 0.000 0.896 142 G HN -0.101 nan 8.290 nan 0.000 0.536 143 N N -0.847 117.912 118.700 0.098 0.000 2.329 143 N HA -0.028 4.656 4.740 -0.094 0.000 0.237 143 N C 1.161 176.713 175.510 0.068 0.000 1.258 143 N CA -0.015 53.081 53.050 0.077 0.000 0.866 143 N CB 1.021 39.548 38.487 0.066 0.000 1.102 143 N HN 0.334 nan 8.380 nan 0.000 0.440 144 L N -0.162 121.096 121.223 0.058 0.000 2.590 144 L HA 0.218 4.501 4.340 -0.094 0.000 0.227 144 L C 0.559 177.455 176.870 0.044 0.000 1.099 144 L CA 0.377 55.246 54.840 0.049 0.000 0.872 144 L CB 0.127 42.212 42.059 0.044 0.000 1.088 144 L HN 0.435 nan 8.230 nan 0.000 0.479 145 K N 0.280 120.706 120.400 0.044 0.000 2.543 145 K HA 0.203 4.467 4.320 -0.094 0.000 0.255 145 K C -0.415 176.208 176.600 0.038 0.000 0.934 145 K CA -0.553 55.756 56.287 0.037 0.000 0.810 145 K CB 2.228 34.747 32.500 0.032 0.000 1.315 145 K HN -0.119 nan 8.250 nan 0.000 0.433 151 Q N 1.405 121.238 119.800 0.055 0.000 2.257 151 Q HA 0.612 4.895 4.340 -0.094 0.000 0.262 151 Q C -2.702 173.341 176.000 0.072 0.000 0.997 151 Q CA -2.000 53.849 55.803 0.075 0.000 0.873 151 Q CB 2.517 31.299 28.738 0.074 0.000 1.312 151 Q HN 0.217 nan 8.270 nan 0.000 0.450 152 P HA 0.059 nan 4.420 nan 0.000 0.279 152 P C -0.033 177.317 177.300 0.083 0.000 1.276 152 P CA -0.508 62.640 63.100 0.079 0.000 0.801 152 P CB 0.895 32.645 31.700 0.083 0.000 1.127 153 S N -1.609 114.124 115.700 0.055 0.000 2.486 153 S HA 0.163 4.577 4.470 -0.094 0.000 0.220 153 S C 0.731 175.356 174.600 0.041 0.000 1.011 153 S CA 0.221 58.446 58.200 0.041 0.000 0.921 153 S CB -0.182 63.033 63.200 0.025 0.000 0.785 153 S HN 0.255 nan 8.310 nan 0.000 0.517 154 V N 0.918 120.846 119.914 0.023 0.000 3.141 154 V HA 0.525 4.588 4.120 -0.094 0.000 0.312 154 V C -0.854 175.193 176.094 -0.078 0.000 1.157 154 V CA -1.321 60.915 62.300 -0.107 0.000 1.041 154 V CB 2.034 33.730 31.823 -0.213 0.000 1.071 154 V HN 0.479 nan 8.190 nan 0.000 0.441 155 L N 3.552 124.607 121.223 -0.279 0.000 2.513 155 L HA 0.203 4.487 4.340 -0.094 0.000 0.272 155 L C 0.191 176.870 176.870 -0.319 0.000 1.187 155 L CA 0.850 55.358 54.840 -0.553 0.000 0.895 155 L CB 0.309 41.972 42.059 -0.659 0.000 1.147 155 L HN 0.619 nan 8.230 nan 0.000 0.483 156 Q N 4.072 123.709 119.800 -0.270 0.000 2.193 156 Q HA 0.673 4.956 4.340 -0.094 0.000 0.246 156 Q C -0.993 174.928 176.000 -0.132 0.000 0.959 156 Q CA -0.746 54.975 55.803 -0.136 0.000 0.904 156 Q CB 2.270 30.970 28.738 -0.064 0.000 1.238 156 Q HN 0.523 nan 8.270 nan 0.000 0.469 157 V N 0.242 120.113 119.914 -0.071 0.000 3.049 157 V HA 0.630 4.693 4.120 -0.094 0.000 0.309 157 V C -1.091 174.998 176.094 -0.009 0.000 1.148 157 V CA -0.803 61.462 62.300 -0.058 0.000 0.990 157 V CB 2.589 34.367 31.823 -0.075 0.000 1.039 157 V HN 0.532 nan 8.190 nan 0.000 0.430 158 V N 2.843 122.761 119.914 0.006 0.000 2.891 158 V HA 0.586 4.650 4.120 -0.094 0.000 0.304 158 V C -1.501 174.613 176.094 0.033 0.000 1.171 158 V CA -0.574 61.754 62.300 0.047 0.000 0.943 158 V CB 2.644 34.515 31.823 0.080 0.000 1.037 158 V HN 0.947 nan 8.190 nan 0.000 0.427 159 N N 5.982 124.714 118.700 0.054 0.000 2.426 159 N HA 0.718 5.401 4.740 -0.094 0.000 0.275 159 N C -1.026 174.508 175.510 0.041 0.000 1.019 159 N CA -0.086 52.978 53.050 0.024 0.000 0.941 159 N CB 1.654 40.175 38.487 0.057 0.000 1.123 159 N HN 0.597 nan 8.380 nan 0.000 0.486 160 L N 2.528 123.734 121.223 -0.029 0.000 2.371 160 L HA 0.607 4.890 4.340 -0.094 0.000 0.262 160 L C -2.426 174.374 176.870 -0.117 0.000 1.006 160 L CA -1.967 52.783 54.840 -0.150 0.000 0.818 160 L CB 2.977 45.041 42.059 0.007 0.000 1.354 160 L HN 0.279 nan 8.230 nan 0.000 0.415 161 P HA 0.325 nan 4.420 nan 0.000 0.288 161 P C -0.570 176.719 177.300 -0.020 0.000 1.267 161 P CA -0.358 62.683 63.100 -0.098 0.000 0.815 161 P CB 0.916 32.532 31.700 -0.141 0.000 0.989 162 I N 1.901 122.494 120.570 0.038 0.000 2.692 162 I HA 0.070 4.183 4.170 -0.094 0.000 0.284 162 I C 0.359 176.425 176.117 -0.086 0.000 1.159 162 I CA 0.024 61.304 61.300 -0.034 0.000 1.423 162 I CB 0.407 38.338 38.000 -0.115 0.000 1.380 162 I HN 0.021 nan 8.210 nan 0.000 0.580 163 V N 5.140 124.970 119.914 -0.141 0.000 2.555 163 V HA 0.192 4.255 4.120 -0.094 0.000 0.302 163 V C -0.307 175.670 176.094 -0.195 0.000 1.038 163 V CA -1.001 61.170 62.300 -0.214 0.000 0.887 163 V CB 1.737 33.303 31.823 -0.428 0.000 0.991 163 V HN 0.674 nan 8.190 nan 0.000 0.434 164 E N 3.351 123.456 120.200 -0.158 0.000 2.502 164 E HA 0.056 4.350 4.350 -0.094 0.000 0.261 164 E C 1.084 177.622 176.600 -0.105 0.000 0.974 164 E CA 0.000 56.333 56.400 -0.112 0.000 0.936 164 E CB 0.269 29.917 29.700 -0.085 0.000 0.926 164 E HN 0.410 nan 8.360 nan 0.000 0.459 165 R N 3.313 123.779 120.500 -0.056 0.000 2.133 165 R HA -0.161 4.123 4.340 -0.094 0.000 0.247 165 R C -0.878 175.421 176.300 -0.003 0.000 1.151 165 R CA 1.606 57.698 56.100 -0.014 0.000 0.971 165 R CB -1.439 28.872 30.300 0.019 0.000 0.866 165 R HN 0.526 nan 8.270 nan 0.000 0.447 166 P HA -0.041 nan 4.420 nan 0.000 0.216 166 P C 1.693 178.995 177.300 0.003 0.000 1.153 166 P CA 0.914 64.017 63.100 0.005 0.000 0.844 166 P CB -0.139 31.561 31.700 0.001 0.000 0.787 167 V N 0.023 119.911 119.914 -0.043 0.000 2.343 167 V HA -0.276 3.787 4.120 -0.094 0.000 0.247 167 V C 2.772 178.804 176.094 -0.104 0.000 1.051 167 V CA 1.988 64.242 62.300 -0.077 0.000 1.036 167 V CB -1.688 30.046 31.823 -0.149 0.000 0.654 167 V HN 0.164 nan 8.190 nan 0.000 0.451 168 c N 0.174 118.691 118.600 -0.140 0.000 2.418 168 c HA -0.164 4.350 4.570 -0.094 0.000 0.280 168 c C 2.816 177.019 174.090 0.187 0.000 1.223 168 c CA 1.056 57.352 56.329 -0.055 0.000 1.736 168 c CB -1.044 41.429 42.510 -0.061 0.000 2.056 168 c HN 0.528 nan 8.230 nan 0.000 0.459 169 K N 0.597 121.089 120.400 0.154 0.000 2.089 169 K HA -0.196 4.068 4.320 -0.094 0.000 0.210 169 K C 1.050 177.732 176.600 0.135 0.000 1.048 169 K CA 1.701 58.081 56.287 0.153 0.000 0.926 169 K CB -0.567 31.992 32.500 0.098 0.000 0.714 169 K HN 0.499 nan 8.250 nan 0.000 0.448 170 D N 0.194 120.662 120.400 0.113 0.000 2.352 170 D HA -0.034 4.550 4.640 -0.094 0.000 0.232 170 D C 1.352 177.737 176.300 0.143 0.000 1.055 170 D CA 0.465 54.530 54.000 0.108 0.000 0.891 170 D CB 0.156 41.006 40.800 0.083 0.000 0.897 170 D HN 0.217 nan 8.370 nan 0.000 0.529 171 S N -2.102 113.720 115.700 0.203 0.000 2.524 171 S HA 0.128 4.542 4.470 -0.094 0.000 0.215 171 S C 0.850 175.577 174.600 0.212 0.000 0.986 171 S CA -0.229 58.122 58.200 0.251 0.000 0.911 171 S CB 0.802 64.261 63.200 0.432 0.000 0.805 171 S HN 0.074 nan 8.310 nan 0.000 0.501 172 T N -0.076 114.587 114.554 0.181 0.000 2.762 172 T HA 0.496 4.790 4.350 -0.094 0.000 0.301 172 T C -0.397 174.355 174.700 0.086 0.000 1.299 172 T CA -0.728 61.458 62.100 0.143 0.000 1.005 172 T CB 1.565 70.552 68.868 0.198 0.000 1.377 172 T HN 0.077 nan 8.240 nan 0.000 0.504 173 R N 0.472 120.999 120.500 0.046 0.000 2.290 173 R HA 0.347 4.631 4.340 -0.094 0.000 0.197 173 R C 0.539 176.821 176.300 -0.030 0.000 0.913 173 R CA -0.105 56.000 56.100 0.007 0.000 1.040 173 R CB 0.204 30.497 30.300 -0.012 0.000 0.992 173 R HN 0.475 nan 8.270 nan 0.000 0.500 174 I N 1.974 122.516 120.570 -0.047 0.000 2.588 174 I HA 0.026 4.140 4.170 -0.094 0.000 0.283 174 I C 0.718 176.792 176.117 -0.072 0.000 1.119 174 I CA -0.062 61.151 61.300 -0.144 0.000 1.419 174 I CB 0.538 38.315 38.000 -0.372 0.000 1.394 174 I HN 0.026 nan 8.210 nan 0.000 0.562 175 R N 6.050 126.491 120.500 -0.098 0.000 2.351 175 R HA 0.215 4.499 4.340 -0.094 0.000 0.318 175 R C -0.412 175.884 176.300 -0.007 0.000 1.055 175 R CA -0.495 55.577 56.100 -0.045 0.000 0.968 175 R CB 0.285 30.544 30.300 -0.069 0.000 0.974 175 R HN 0.383 nan 8.270 nan 0.000 0.439 176 I N 3.952 124.557 120.570 0.059 0.000 2.581 176 I HA 0.124 4.237 4.170 -0.094 0.000 0.288 176 I C 1.065 177.241 176.117 0.098 0.000 1.047 176 I CA 0.122 61.502 61.300 0.132 0.000 1.374 176 I CB 0.983 39.103 38.000 0.199 0.000 1.423 176 I HN 0.735 nan 8.210 nan 0.000 0.549 177 T N 0.069 114.691 114.554 0.113 0.000 2.888 177 T HA 0.362 4.655 4.350 -0.094 0.000 0.288 177 T C 0.461 175.214 174.700 0.088 0.000 1.063 177 T CA -0.676 61.466 62.100 0.070 0.000 1.010 177 T CB 1.952 70.844 68.868 0.040 0.000 1.214 177 T HN 0.456 nan 8.240 nan 0.000 0.533 178 D N 0.541 120.969 120.400 0.046 0.000 2.371 178 D HA -0.002 4.582 4.640 -0.094 0.000 0.221 178 D C 0.841 177.145 176.300 0.007 0.000 0.986 178 D CA 0.484 54.497 54.000 0.022 0.000 0.899 178 D CB -0.072 40.711 40.800 -0.030 0.000 0.902 178 D HN 0.469 nan 8.370 nan 0.000 0.530 179 N N 0.162 118.890 118.700 0.047 0.000 2.313 179 N HA 0.101 4.785 4.740 -0.094 0.000 0.207 179 N C 0.090 175.725 175.510 0.209 0.000 1.141 179 N CA 0.227 53.327 53.050 0.083 0.000 0.830 179 N CB 0.568 39.076 38.487 0.036 0.000 1.008 179 N HN 0.262 nan 8.380 nan 0.000 0.481 180 M N 0.148 119.903 119.600 0.258 0.000 2.531 180 M HA 0.439 4.863 4.480 -0.094 0.000 0.286 180 M C -1.403 175.091 176.300 0.324 0.000 1.232 180 M CA -1.041 54.418 55.300 0.265 0.000 0.877 180 M CB 2.624 35.415 32.600 0.318 0.000 1.726 180 M HN -0.040 nan 8.290 nan 0.000 0.463 181 F N 0.261 120.273 119.950 0.104 0.000 2.588 181 F HA 0.899 5.369 4.527 -0.094 0.000 0.310 181 F C -0.826 174.796 175.800 -0.295 0.000 1.082 181 F CA -1.465 56.491 58.000 -0.073 0.000 0.929 181 F CB 0.742 39.658 39.000 -0.141 0.000 1.254 181 F HN 0.844 nan 8.300 nan 0.000 0.455 182 c N 2.141 120.480 118.600 -0.435 0.000 2.486 182 c HA 1.026 5.540 4.570 -0.094 0.000 0.348 182 c C -0.315 173.615 174.090 -0.267 0.000 1.203 182 c CA -0.038 55.802 56.329 -0.816 0.000 1.911 182 c CB 0.666 42.316 42.510 -1.433 0.000 2.340 182 c HN 1.550 nan 8.230 nan 0.000 0.511 183 A N 1.368 124.128 122.820 -0.100 0.000 2.459 183 A HA 0.699 4.962 4.320 -0.094 0.000 0.296 183 A C -1.436 176.243 177.584 0.159 0.000 1.039 183 A CA -0.399 51.664 52.037 0.044 0.000 0.698 183 A CB 0.542 19.562 19.000 0.034 0.000 1.261 183 A HN 0.869 nan 8.150 nan 0.000 0.405 184 Y N 1.419 121.837 120.300 0.196 0.000 2.300 184 Y HA 0.274 4.768 4.550 -0.095 0.000 0.328 184 Y C 1.628 177.650 175.900 0.204 0.000 1.270 184 Y CA -0.096 58.105 58.100 0.169 0.000 1.352 184 Y CB 1.042 39.557 38.460 0.092 0.000 1.286 184 Y HN 0.653 nan 8.280 nan 0.000 0.536 185 K N 1.156 121.776 120.400 0.366 0.000 2.444 185 K HA -0.012 4.252 4.320 -0.094 0.000 0.193 185 K C -0.040 176.659 176.600 0.165 0.000 1.024 185 K CA 0.022 56.469 56.287 0.268 0.000 1.077 185 K CB -0.058 32.580 32.500 0.229 0.000 0.833 185 K HN 0.638 nan 8.250 nan 0.000 0.517 186 K N 1.738 121.983 120.400 -0.259 0.000 7.249 186 K HA -0.252 4.012 4.320 -0.094 0.000 0.614 186 K C -1.046 175.310 176.600 -0.405 0.000 2.577 186 K CA 0.859 56.862 56.287 -0.473 0.000 1.968 186 K CB 0.209 32.202 32.500 -0.846 0.000 1.936 186 K HN 0.188 nan 8.250 nan 0.000 0.285 187 R N 1.448 121.852 120.500 -0.160 0.000 2.960 187 R HA 0.844 5.128 4.340 -0.094 0.000 0.249 187 R C -0.043 176.370 176.300 0.188 0.000 1.192 187 R CA -0.785 55.355 56.100 0.066 0.000 1.035 187 R CB 2.074 32.392 30.300 0.029 0.000 1.234 187 R HN 0.923 nan 8.270 nan 0.000 0.493 188 G N 0.576 109.487 108.800 0.185 0.000 2.316 188 G HA2 0.251 4.155 3.960 -0.094 0.000 0.468 188 G HA3 0.251 4.155 3.960 -0.094 0.000 0.468 188 G C -2.067 172.928 174.900 0.158 0.000 1.523 188 G CA -0.655 44.545 45.100 0.165 0.000 0.972 188 G HN 0.580 nan 8.290 nan 0.000 0.667 189 D N -0.833 119.644 120.400 0.129 0.000 2.710 189 D HA 0.751 5.334 4.640 -0.094 0.000 0.276 189 D C 0.397 176.773 176.300 0.126 0.000 1.267 189 D CA 0.657 54.734 54.000 0.128 0.000 0.772 189 D CB 1.544 42.394 40.800 0.084 0.000 1.299 189 D HN 1.182 nan 8.370 nan 0.000 0.421 190 A N -0.005 122.901 122.820 0.142 0.000 2.267 190 A HA 0.723 4.986 4.320 -0.094 0.000 0.271 190 A C 0.161 177.799 177.584 0.089 0.000 1.131 190 A CA -0.026 52.088 52.037 0.127 0.000 0.818 190 A CB 0.524 19.612 19.000 0.147 0.000 1.118 190 A HN 0.711 nan 8.150 nan 0.000 0.501 191 c N -1.863 116.790 118.600 0.088 0.000 3.292 191 c HA 0.602 5.116 4.570 -0.094 0.000 0.369 191 c C -0.759 173.385 174.090 0.090 0.000 1.664 191 c CA -0.517 55.859 56.329 0.078 0.000 1.204 191 c CB 0.394 42.947 42.510 0.072 0.000 1.978 191 c HN 0.978 nan 8.230 nan 0.000 0.435 192 E N 0.284 120.536 120.200 0.086 0.000 2.413 192 E HA 0.418 4.711 4.350 -0.094 0.000 0.263 192 E C 0.977 177.642 176.600 0.108 0.000 1.015 192 E CA 1.975 58.432 56.400 0.096 0.000 0.916 192 E CB 0.237 29.984 29.700 0.079 0.000 0.947 192 E HN 1.369 nan 8.360 nan 0.000 0.440 193 G N 3.032 111.908 108.800 0.126 0.000 2.225 193 G HA2 -0.305 3.598 3.960 -0.094 0.000 0.254 193 G HA3 -0.305 3.598 3.960 -0.094 0.000 0.254 193 G C 0.784 175.785 174.900 0.168 0.000 0.988 193 G CA 0.315 45.499 45.100 0.141 0.000 0.625 193 G HN 0.583 nan 8.290 nan 0.000 0.527 194 D N 1.010 121.503 120.400 0.155 0.000 2.277 194 D HA 0.125 4.709 4.640 -0.094 0.000 0.208 194 D C 1.588 177.988 176.300 0.166 0.000 0.962 194 D CA 0.906 55.000 54.000 0.156 0.000 0.865 194 D CB -0.144 40.735 40.800 0.133 0.000 0.939 194 D HN 0.397 nan 8.370 nan 0.000 0.510 195 S N -0.656 115.148 115.700 0.174 0.000 2.631 195 S HA 0.151 4.564 4.470 -0.094 0.000 0.311 195 S C 1.606 176.287 174.600 0.135 0.000 1.254 195 S CA 1.038 59.352 58.200 0.189 0.000 1.039 195 S CB 0.504 63.859 63.200 0.259 0.000 0.753 195 S HN 0.517 nan 8.310 nan 0.000 0.494 196 G N 2.050 110.918 108.800 0.114 0.000 2.234 196 G HA2 -0.219 3.684 3.960 -0.094 0.000 0.260 196 G HA3 -0.219 3.684 3.960 -0.094 0.000 0.260 196 G C 0.456 175.447 174.900 0.153 0.000 0.987 196 G CA 0.224 45.378 45.100 0.091 0.000 0.625 196 G HN 1.188 nan 8.290 nan 0.000 0.532 197 G N 0.635 109.540 108.800 0.176 0.000 2.634 197 G HA2 0.562 4.466 3.960 -0.094 0.000 0.255 197 G HA3 0.562 4.466 3.960 -0.094 0.000 0.255 197 G C -2.134 172.904 174.900 0.230 0.000 1.205 197 G CA -0.300 44.914 45.100 0.191 0.000 0.884 197 G HN 0.312 nan 8.290 nan 0.000 0.549 198 P HA 0.279 nan 4.420 nan 0.000 0.282 198 P C -1.199 176.268 177.300 0.278 0.000 1.249 198 P CA -0.496 62.753 63.100 0.248 0.000 0.806 198 P CB 1.179 33.008 31.700 0.215 0.000 0.984 199 F N 4.523 124.553 119.950 0.134 0.000 2.347 199 F HA 0.431 4.902 4.527 -0.093 0.000 0.366 199 F C -0.633 175.218 175.800 0.084 0.000 1.107 199 F CA -0.779 57.253 58.000 0.054 0.000 1.058 199 F CB 0.660 39.593 39.000 -0.112 0.000 1.236 199 F HN 0.145 nan 8.300 nan 0.000 0.456 200 V N 4.292 124.100 119.914 -0.176 0.000 2.919 200 V HA 0.724 4.788 4.120 -0.094 0.000 0.316 200 V C -0.650 175.428 176.094 -0.027 0.000 1.077 200 V CA -0.940 61.366 62.300 0.010 0.000 0.977 200 V CB 2.044 33.920 31.823 0.088 0.000 1.039 200 V HN 0.827 nan 8.190 nan 0.000 0.441 201 M N 2.153 121.836 119.600 0.139 0.000 2.644 201 M HA 0.570 4.994 4.480 -0.094 0.000 0.304 201 M C -0.756 175.534 176.300 -0.017 0.000 1.215 201 M CA -0.632 54.709 55.300 0.070 0.000 0.871 201 M CB 2.723 35.339 32.600 0.026 0.000 1.740 201 M HN 0.714 nan 8.290 nan 0.000 0.464 202 K N 0.768 120.927 120.400 -0.402 0.000 2.293 202 K HA 0.369 4.633 4.320 -0.094 0.000 0.267 202 K C 0.131 176.514 176.600 -0.361 0.000 1.010 202 K CA -0.173 55.641 56.287 -0.789 0.000 0.875 202 K CB 1.604 33.306 32.500 -1.330 0.000 1.106 202 K HN 0.746 nan 8.250 nan 0.000 0.450 203 S N 3.611 119.213 115.700 -0.164 0.000 2.118 203 S HA -0.190 4.224 4.470 -0.094 0.000 0.160 203 S C 0.930 175.444 174.600 -0.144 0.000 1.407 203 S CA 1.498 59.642 58.200 -0.093 0.000 2.425 203 S CB -0.361 62.870 63.200 0.051 0.000 0.270 203 S HN 1.037 nan 8.310 nan 0.000 0.349 204 N N 0.437 119.126 118.700 -0.018 0.000 2.339 204 N HA -0.399 4.285 4.740 -0.094 0.000 0.233 204 N C 0.123 175.627 175.510 -0.011 0.000 1.347 204 N CA 1.365 54.417 53.050 0.004 0.000 0.817 204 N CB -1.508 37.004 38.487 0.043 0.000 1.269 204 N HN 0.667 nan 8.380 nan 0.000 0.608 205 N N -1.375 117.293 118.700 -0.052 0.000 2.828 205 N HA -0.176 4.508 4.740 -0.094 0.000 0.248 205 N C -0.779 174.640 175.510 -0.152 0.000 1.044 205 N CA 1.507 54.490 53.050 -0.111 0.000 0.851 205 N CB -0.543 37.903 38.487 -0.068 0.000 1.136 205 N HN 0.555 nan 8.380 nan 0.000 0.572 206 R N -1.090 119.348 120.500 -0.104 0.000 2.553 206 R HA 0.422 4.706 4.340 -0.094 0.000 0.263 206 R C -0.356 175.743 176.300 -0.334 0.000 1.066 206 R CA -0.321 55.677 56.100 -0.171 0.000 1.135 206 R CB 0.518 30.685 30.300 -0.221 0.000 1.148 206 R HN 0.084 nan 8.270 nan 0.000 0.558 207 W N 0.531 121.640 121.300 -0.317 0.000 2.469 207 W HA 0.331 4.939 4.660 -0.088 0.000 0.320 207 W C -0.663 175.481 176.519 -0.625 0.000 1.086 207 W CA -0.125 57.021 57.345 -0.333 0.000 1.211 207 W CB 0.723 29.977 29.460 -0.344 0.000 1.298 207 W HN 0.353 nan 8.180 nan 0.000 0.525 208 Y N 1.156 121.449 120.300 -0.012 0.000 2.446 208 Y HA 0.262 4.756 4.550 -0.092 0.000 0.345 208 Y C 0.126 175.992 175.900 -0.057 0.000 0.984 208 Y CA -1.353 56.707 58.100 -0.068 0.000 1.058 208 Y CB 1.965 40.395 38.460 -0.051 0.000 1.220 208 Y HN 0.296 nan 8.280 nan 0.000 0.455 209 Q N 3.004 122.827 119.800 0.037 0.000 2.294 209 Q HA 0.225 4.509 4.340 -0.094 0.000 0.257 209 Q C 0.041 176.164 176.000 0.205 0.000 0.955 209 Q CA -0.282 55.575 55.803 0.090 0.000 0.936 209 Q CB 0.686 29.455 28.738 0.051 0.000 1.188 209 Q HN 0.735 nan 8.270 nan 0.000 0.420 210 M N 1.847 121.611 119.600 0.273 0.000 2.514 210 M HA 0.313 4.736 4.480 -0.094 0.000 0.258 210 M C 0.589 177.090 176.300 0.335 0.000 1.159 210 M CA 0.405 55.846 55.300 0.234 0.000 1.116 210 M CB 0.504 33.205 32.600 0.168 0.000 1.333 210 M HN 0.584 nan 8.290 nan 0.000 0.487 211 G N 0.605 109.687 108.800 0.470 0.000 2.690 211 G HA2 0.724 4.628 3.960 -0.094 0.000 0.291 211 G HA3 0.724 4.628 3.960 -0.094 0.000 0.291 211 G C -1.566 173.550 174.900 0.359 0.000 1.403 211 G CA -0.572 44.788 45.100 0.432 0.000 0.864 211 G HN 0.113 nan 8.290 nan 0.000 0.480 212 I N 0.846 121.594 120.570 0.297 0.000 2.436 212 I HA 0.261 4.375 4.170 -0.094 0.000 0.289 212 I C 0.146 176.416 176.117 0.255 0.000 1.010 212 I CA -1.042 60.417 61.300 0.266 0.000 1.098 212 I CB 2.239 40.355 38.000 0.192 0.000 1.266 212 I HN 0.175 nan 8.210 nan 0.000 0.434 213 V N 5.027 125.103 119.914 0.270 0.000 2.584 213 V HA -0.061 4.002 4.120 -0.094 0.000 0.303 213 V C 0.865 176.995 176.094 0.058 0.000 1.035 213 V CA 0.769 63.118 62.300 0.081 0.000 1.172 213 V CB 0.716 32.625 31.823 0.144 0.000 0.896 213 V HN 0.983 nan 8.190 nan 0.000 0.486 214 S N 4.545 120.182 115.700 -0.105 0.000 3.249 214 S HA 0.344 4.758 4.470 -0.094 0.000 0.237 214 S C -0.116 174.633 174.600 0.248 0.000 1.007 214 S CA 0.022 58.325 58.200 0.172 0.000 0.811 214 S CB 0.558 63.852 63.200 0.157 0.000 0.832 214 S HN 0.905 nan 8.310 nan 0.000 0.573 215 W N -0.066 121.180 121.300 -0.090 0.000 3.005 215 W HA 0.639 5.243 4.660 -0.095 0.000 0.343 215 W C -0.525 175.984 176.519 -0.017 0.000 1.243 215 W CA -0.565 56.731 57.345 -0.082 0.000 1.186 215 W CB 0.319 29.704 29.460 -0.125 0.000 1.453 215 W HN 0.460 nan 8.180 nan 0.000 0.575 216 G N 0.348 109.370 108.800 0.371 0.000 2.619 216 G HA2 0.561 4.465 3.960 -0.094 0.000 0.305 216 G HA3 0.561 4.465 3.960 -0.094 0.000 0.305 216 G C -1.958 173.128 174.900 0.310 0.000 1.330 216 G CA -0.815 44.438 45.100 0.255 0.000 0.789 216 G HN 0.523 nan 8.290 nan 0.000 0.487 220 c N 0.852 119.475 118.600 0.038 0.000 3.177 220 c HA 0.710 5.223 4.570 -0.094 0.000 0.264 220 c C -0.092 174.014 174.090 0.026 0.000 2.151 220 c CA -0.678 55.673 56.329 0.037 0.000 1.254 220 c CB -1.068 41.469 42.510 0.046 0.000 2.264 220 c HN 0.665 nan 8.230 nan 0.000 0.571 221 R N 0.107 120.596 120.500 -0.019 0.000 3.112 221 R HA 0.168 4.452 4.340 -0.094 0.000 0.271 221 R C -2.198 174.062 176.300 -0.067 0.000 1.008 221 R CA -0.509 55.575 56.100 -0.028 0.000 0.903 221 R CB 0.697 30.986 30.300 -0.017 0.000 1.267 221 R HN 0.206 nan 8.270 nan 0.000 0.514 222 D N -0.138 120.230 120.400 -0.053 0.000 2.345 222 D HA 0.382 4.966 4.640 -0.094 0.000 0.247 222 D C 1.235 177.472 176.300 -0.105 0.000 1.108 222 D CA 1.480 55.439 54.000 -0.069 0.000 0.894 222 D CB 0.675 41.461 40.800 -0.024 0.000 1.203 222 D HN 0.734 nan 8.370 nan 0.000 0.430 223 G N 0.878 109.581 108.800 -0.163 0.000 2.166 223 G HA2 -0.293 3.611 3.960 -0.094 0.000 0.260 223 G HA3 -0.293 3.611 3.960 -0.094 0.000 0.260 223 G C 0.298 175.034 174.900 -0.273 0.000 0.986 223 G CA 0.320 45.342 45.100 -0.130 0.000 0.683 223 G HN 0.397 nan 8.290 nan 0.000 0.527 224 K N -1.095 119.021 120.400 -0.473 0.000 2.306 224 K HA 0.761 5.025 4.320 -0.094 0.000 0.236 224 K C -0.878 175.206 176.600 -0.861 0.000 1.013 224 K CA -0.682 55.384 56.287 -0.369 0.000 0.857 224 K CB 1.662 34.103 32.500 -0.099 0.000 1.214 224 K HN 0.166 nan 8.250 nan 0.000 0.449 225 Y N -1.729 118.592 120.300 0.036 0.000 2.597 225 Y HA 0.363 4.857 4.550 -0.094 0.000 0.340 225 Y C 0.434 176.243 175.900 -0.152 0.000 1.097 225 Y CA -1.161 56.892 58.100 -0.079 0.000 1.037 225 Y CB 1.686 40.024 38.460 -0.204 0.000 1.305 225 Y HN 0.698 nan 8.280 nan 0.000 0.463 226 G N 0.724 109.495 108.800 -0.050 0.000 2.476 226 G HA2 0.518 4.422 3.960 -0.094 0.000 0.269 226 G HA3 0.518 4.422 3.960 -0.094 0.000 0.269 226 G C -1.615 172.880 174.900 -0.675 0.000 1.195 226 G CA -0.194 44.758 45.100 -0.246 0.000 0.843 226 G HN 0.312 nan 8.290 nan 0.000 0.545 227 F N -0.083 119.283 119.950 -0.973 0.000 2.495 227 F HA 0.575 5.046 4.527 -0.094 0.000 0.327 227 F C -0.588 174.472 175.800 -1.234 0.000 1.103 227 F CA -0.475 56.866 58.000 -1.099 0.000 0.949 227 F CB 2.261 40.269 39.000 -1.653 0.000 1.142 227 F HN 0.318 nan 8.300 nan 0.000 0.457 228 Y N -0.027 119.874 120.300 -0.665 0.000 2.512 228 Y HA 0.407 4.900 4.550 -0.095 0.000 0.348 228 Y C 0.160 175.826 175.900 -0.390 0.000 0.990 228 Y CA -1.408 56.340 58.100 -0.587 0.000 1.033 228 Y CB 1.715 39.472 38.460 -1.172 0.000 1.259 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.515 117.078 114.554 0.014 0.000 2.928 229 T HA -0.061 4.233 4.350 -0.094 0.000 0.305 229 T C -0.242 174.603 174.700 0.241 0.000 1.035 229 T CA 0.050 62.229 62.100 0.131 0.000 1.145 229 T CB -0.109 68.851 68.868 0.153 0.000 0.963 229 T HN 0.464 nan 8.240 nan 0.000 0.545 230 H N 3.281 122.484 119.070 0.223 0.000 2.864 230 H HA 0.196 4.696 4.556 -0.093 0.000 0.281 230 H C 0.759 176.223 175.328 0.226 0.000 1.093 230 H CA -0.261 55.990 56.048 0.337 0.000 1.453 230 H CB 0.647 30.570 29.762 0.268 0.000 1.462 230 H HN 0.379 nan 8.280 nan 0.000 0.480 231 V N 6.351 126.503 119.914 0.396 0.000 2.407 231 V HA -0.213 3.851 4.120 -0.094 0.000 0.245 231 V C 2.155 178.435 176.094 0.311 0.000 1.041 231 V CA 1.083 63.571 62.300 0.312 0.000 1.040 231 V CB -0.754 31.234 31.823 0.275 0.000 0.671 231 V HN 0.580 nan 8.190 nan 0.000 0.455 232 F N 1.469 121.615 119.950 0.326 0.000 2.095 232 F HA -0.165 4.305 4.527 -0.094 0.000 0.298 232 F C 2.607 178.524 175.800 0.195 0.000 1.104 232 F CA 1.687 59.833 58.000 0.245 0.000 1.232 232 F CB -0.409 38.719 39.000 0.213 0.000 0.987 232 F HN -0.056 nan 8.300 nan 0.000 0.475 233 R N 0.291 120.682 120.500 -0.182 0.000 2.139 233 R HA -0.135 4.149 4.340 -0.094 0.000 0.243 233 R C 1.880 178.079 176.300 -0.168 0.000 1.145 233 R CA 1.504 57.428 56.100 -0.294 0.000 0.976 233 R CB -0.795 29.355 30.300 -0.248 0.000 0.866 233 R HN 0.370 nan 8.270 nan 0.000 0.449 234 L N 0.035 121.247 121.223 -0.019 0.000 2.653 234 L HA 0.124 4.408 4.340 -0.094 0.000 0.231 234 L C 2.009 178.964 176.870 0.142 0.000 1.153 234 L CA 0.027 54.928 54.840 0.102 0.000 0.933 234 L CB 0.051 42.205 42.059 0.158 0.000 1.175 234 L HN -0.060 nan 8.230 nan 0.000 0.473 235 K N 0.429 120.814 120.400 -0.024 0.000 2.209 235 K HA -0.137 4.126 4.320 -0.094 0.000 0.204 235 K C 1.720 178.331 176.600 0.018 0.000 1.048 235 K CA 0.859 57.149 56.287 0.006 0.000 0.940 235 K CB 0.298 32.762 32.500 -0.060 0.000 0.729 235 K HN 0.150 nan 8.250 nan 0.000 0.451 236 K N -0.056 120.349 120.400 0.008 0.000 2.025 236 K HA -0.187 4.077 4.320 -0.094 0.000 0.207 236 K C 1.632 178.275 176.600 0.071 0.000 1.049 236 K CA 1.209 57.511 56.287 0.025 0.000 0.933 236 K CB -0.867 31.650 32.500 0.028 0.000 0.714 236 K HN 0.318 nan 8.250 nan 0.000 0.438 237 W N 2.240 123.520 121.300 -0.033 0.000 2.335 237 W HA -0.150 4.453 4.660 -0.095 0.000 0.311 237 W C 1.837 178.315 176.519 -0.068 0.000 1.213 237 W CA 1.496 58.811 57.345 -0.050 0.000 1.274 237 W CB -0.415 29.032 29.460 -0.022 0.000 1.148 237 W HN -0.039 nan 8.180 nan 0.000 0.498 238 I N 0.372 120.944 120.570 0.004 0.000 2.118 238 I HA -0.452 3.662 4.170 -0.094 0.000 0.241 238 I C 2.741 178.602 176.117 -0.427 0.000 1.070 238 I CA 2.143 63.276 61.300 -0.279 0.000 1.327 238 I CB -0.976 37.007 38.000 -0.028 0.000 1.034 238 I HN 0.161 nan 8.210 nan 0.000 0.405 239 Q N 0.975 120.628 119.800 -0.245 0.000 1.998 239 Q HA -0.336 3.947 4.340 -0.094 0.000 0.209 239 Q C 2.273 178.113 176.000 -0.267 0.000 1.002 239 Q CA 2.519 58.197 55.803 -0.207 0.000 0.858 239 Q CB -0.153 28.526 28.738 -0.098 0.000 0.932 239 Q HN 0.306 nan 8.270 nan 0.000 0.416 240 K N -0.316 119.940 120.400 -0.240 0.000 2.034 240 K HA -0.222 4.042 4.320 -0.094 0.000 0.214 240 K C 1.987 178.399 176.600 -0.313 0.000 1.051 240 K CA 1.964 58.115 56.287 -0.226 0.000 0.931 240 K CB -0.499 31.897 32.500 -0.173 0.000 0.715 240 K HN 0.287 nan 8.250 nan 0.000 0.446 241 V N 0.282 119.873 119.914 -0.539 0.000 2.453 241 V HA -0.115 3.948 4.120 -0.094 0.000 0.247 241 V C 1.885 177.665 176.094 -0.524 0.000 1.048 241 V CA 1.610 63.595 62.300 -0.526 0.000 1.049 241 V CB -0.271 30.998 31.823 -0.922 0.000 0.672 241 V HN 0.379 nan 8.190 nan 0.000 0.457 242 I N 1.748 121.898 120.570 -0.700 0.000 3.001 242 I HA -0.095 4.019 4.170 -0.094 0.000 0.268 242 I C 2.071 178.008 176.117 -0.300 0.000 1.267 242 I CA 1.700 62.553 61.300 -0.745 0.000 1.472 242 I CB -0.253 37.210 38.000 -0.896 0.000 1.089 242 I HN 0.615 nan 8.210 nan 0.000 0.468 243 D N -0.168 120.091 120.400 -0.235 0.000 2.338 243 D HA -0.195 4.389 4.640 -0.094 0.000 0.208 243 D C 1.984 178.209 176.300 -0.125 0.000 0.997 243 D CA 0.535 54.453 54.000 -0.137 0.000 0.880 243 D CB -0.093 40.631 40.800 -0.127 0.000 0.980 243 D HN 0.404 nan 8.370 nan 0.000 0.509 244 Q N -1.086 118.602 119.800 -0.187 0.000 2.204 244 Q HA 0.059 4.343 4.340 -0.094 0.000 0.198 244 Q C 0.592 176.339 176.000 -0.422 0.000 0.946 244 Q CA 0.773 56.364 55.803 -0.354 0.000 0.859 244 Q CB -0.145 28.290 28.738 -0.505 0.000 0.946 244 Q HN 0.266 nan 8.270 nan 0.000 0.474 245 F N -0.147 119.792 119.950 -0.017 0.000 2.678 245 F HA 0.525 4.995 4.527 -0.093 0.000 0.305 245 F C 0.706 176.662 175.800 0.260 0.000 1.090 245 F CA 0.424 58.498 58.000 0.124 0.000 1.272 245 F CB 1.672 40.732 39.000 0.099 0.000 1.060 245 F HN 0.234 nan 8.300 nan 0.000 0.576 246 G N 0.000 109.026 108.800 0.377 0.000 5.446 246 G HA2 0.000 3.904 3.960 -0.094 0.000 0.244 246 G HA3 0.000 3.904 3.960 -0.094 0.000 0.244 246 G CA 0.000 45.351 45.100 0.418 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925