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 3qfg_1_A DATA FIRST_RESID 54 DATA SEQUENCE NXDIKIKGDT IVSDKFEAKI KEPFIINEKD EKKKYIAFKX EITAKKDDKD DATA SEQUENCE LNPSSISHDY INITQDDKNT VNKLRDGYLL SDKKYKDWTE HNQDQIKKGK DATA SEQUENCE TAQAXFIYEL RGDGNINLNV HKYSEDKTVD SKSFKFSKLK TEDFS 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 54 N HA 0.000 nan 4.740 nan 0.000 0.220 54 N C 0.000 175.543 175.510 0.056 0.000 1.280 54 N CA 0.000 53.081 53.050 0.051 0.000 0.885 54 N CB 0.000 38.497 38.487 0.016 0.000 1.341 57 I N 1.021 121.537 120.570 -0.090 0.000 2.787 57 I HA 0.455 4.625 4.170 0.000 0.000 0.294 57 I C -1.630 174.429 176.117 -0.096 0.000 1.365 57 I CA -0.365 60.848 61.300 -0.144 0.000 1.029 57 I CB 1.749 39.657 38.000 -0.154 0.000 1.313 57 I HN 0.252 nan 8.210 nan 0.000 0.431 58 K N 5.842 126.174 120.400 -0.113 0.000 2.533 58 K HA 0.649 4.969 4.320 0.000 0.000 0.272 58 K C -1.649 174.915 176.600 -0.061 0.000 0.985 58 K CA -0.481 55.763 56.287 -0.071 0.000 0.876 58 K CB 2.633 35.091 32.500 -0.071 0.000 1.452 58 K HN 0.391 nan 8.250 nan 0.000 0.439 59 I N 1.939 122.490 120.570 -0.033 0.000 2.382 59 I HA 0.299 4.469 4.170 0.000 0.000 0.286 59 I C -0.708 175.401 176.117 -0.014 0.000 1.002 59 I CA -0.580 60.711 61.300 -0.015 0.000 1.135 59 I CB 1.546 39.547 38.000 0.002 0.000 1.288 59 I HN 0.224 nan 8.210 nan 0.000 0.448 60 K N 5.270 125.665 120.400 -0.009 0.000 2.347 60 K HA 0.481 4.801 4.320 0.000 0.000 0.262 60 K C 0.726 177.330 176.600 0.008 0.000 1.052 60 K CA 0.020 56.303 56.287 -0.006 0.000 0.946 60 K CB 1.414 33.907 32.500 -0.011 0.000 1.220 60 K HN 0.901 nan 8.250 nan 0.000 0.450 61 G N 3.965 112.768 108.800 0.004 0.000 3.181 61 G HA2 -0.430 3.530 3.960 0.000 0.000 0.322 61 G HA3 -0.430 3.530 3.960 0.000 0.000 0.322 61 G C 0.378 175.293 174.900 0.025 0.000 1.246 61 G CA 0.834 45.940 45.100 0.009 0.000 0.989 61 G HN 0.773 nan 8.290 nan 0.000 0.607 62 D N -0.464 119.966 120.400 0.050 0.000 2.501 62 D HA 0.494 5.134 4.640 0.000 0.000 0.224 62 D C 0.474 176.837 176.300 0.104 0.000 1.202 62 D CA 0.706 54.760 54.000 0.091 0.000 0.829 62 D CB 0.788 41.646 40.800 0.098 0.000 1.023 62 D HN 0.483 nan 8.370 nan 0.000 0.499 63 T N 0.724 115.323 114.554 0.075 0.000 2.881 63 T HA 0.382 4.732 4.350 0.000 0.000 0.290 63 T C -0.237 174.491 174.700 0.047 0.000 1.000 63 T CA -0.686 61.457 62.100 0.073 0.000 0.978 63 T CB 1.332 70.231 68.868 0.051 0.000 0.997 63 T HN 0.043 nan 8.240 nan 0.000 0.443 64 I N 3.278 123.886 120.570 0.064 0.000 2.519 64 I HA 0.428 4.598 4.170 0.000 0.000 0.287 64 I C -0.295 175.762 176.117 -0.099 0.000 1.047 64 I CA -0.512 60.794 61.300 0.010 0.000 1.381 64 I CB 1.189 39.251 38.000 0.102 0.000 1.417 64 I HN 0.216 nan 8.210 nan 0.000 0.540 65 V N 4.890 124.680 119.914 -0.206 0.000 2.623 65 V HA 0.474 4.594 4.120 0.000 0.000 0.304 65 V C -0.185 175.641 176.094 -0.446 0.000 1.054 65 V CA -0.372 61.753 62.300 -0.292 0.000 0.882 65 V CB 1.980 33.705 31.823 -0.163 0.000 1.002 65 V HN 0.954 nan 8.190 nan 0.000 0.424 66 S N 1.443 116.756 115.700 -0.645 0.000 2.651 66 S HA 0.474 4.944 4.470 0.000 0.000 0.279 66 S C 0.193 174.570 174.600 -0.371 0.000 1.148 66 S CA -0.507 57.346 58.200 -0.579 0.000 0.837 66 S CB 1.969 64.613 63.200 -0.927 0.000 1.138 66 S HN 0.552 nan 8.310 nan 0.000 0.478 67 D N 1.092 121.361 120.400 -0.218 0.000 2.158 67 D HA -0.055 4.585 4.640 0.000 0.000 0.197 67 D C 1.339 177.599 176.300 -0.067 0.000 0.995 67 D CA 1.597 55.532 54.000 -0.109 0.000 0.846 67 D CB -0.119 40.648 40.800 -0.055 0.000 0.941 67 D HN 0.564 nan 8.370 nan 0.000 0.456 68 K N -1.228 119.144 120.400 -0.046 0.000 2.314 68 K HA 0.200 4.520 4.320 0.000 0.000 0.198 68 K C -0.023 176.729 176.600 0.254 0.000 1.045 68 K CA 0.215 56.585 56.287 0.138 0.000 0.988 68 K CB 0.354 33.032 32.500 0.298 0.000 0.783 68 K HN 0.307 nan 8.250 nan 0.000 0.484 69 F N -2.135 117.790 119.950 -0.042 0.000 2.842 69 F HA 0.413 4.940 4.527 0.000 0.000 0.319 69 F C -2.159 173.622 175.800 -0.033 0.000 1.159 69 F CA -1.286 56.701 58.000 -0.022 0.000 0.902 69 F CB 1.187 40.185 39.000 -0.002 0.000 1.311 69 F HN -0.311 nan 8.300 nan 0.000 0.453 70 E N 1.296 121.582 120.200 0.143 0.000 2.241 70 E HA 0.664 5.014 4.350 0.000 0.000 0.263 70 E C -1.346 175.419 176.600 0.276 0.000 0.882 70 E CA -1.254 55.197 56.400 0.086 0.000 0.769 70 E CB 2.287 32.007 29.700 0.034 0.000 1.185 70 E HN 0.919 nan 8.360 nan 0.000 0.415 71 A N 3.278 126.281 122.820 0.305 0.000 2.317 71 A HA 0.427 4.747 4.320 0.000 0.000 0.327 71 A C -0.415 177.287 177.584 0.196 0.000 1.178 71 A CA -0.684 51.519 52.037 0.275 0.000 0.817 71 A CB 0.928 20.127 19.000 0.331 0.000 1.189 71 A HN 0.515 nan 8.150 nan 0.000 0.489 72 K N 2.663 123.171 120.400 0.181 0.000 2.248 72 K HA 0.457 4.777 4.320 0.000 0.000 0.281 72 K C -1.214 175.501 176.600 0.192 0.000 1.054 72 K CA -0.472 55.913 56.287 0.163 0.000 0.903 72 K CB 0.239 32.827 32.500 0.146 0.000 1.077 72 K HN 0.554 nan 8.250 nan 0.000 0.474 73 I N 5.487 126.176 120.570 0.198 0.000 2.294 73 I HA 0.101 4.271 4.170 0.000 0.000 0.295 73 I C 0.528 176.769 176.117 0.208 0.000 1.098 73 I CA -0.236 61.205 61.300 0.236 0.000 1.277 73 I CB 0.396 38.579 38.000 0.306 0.000 1.434 73 I HN 0.331 nan 8.210 nan 0.000 0.498 74 K N 3.797 124.296 120.400 0.165 0.000 2.336 74 K HA 0.055 4.375 4.320 0.000 0.000 0.262 74 K C 0.271 176.928 176.600 0.095 0.000 0.992 74 K CA -0.334 56.016 56.287 0.105 0.000 0.927 74 K CB 0.480 32.994 32.500 0.024 0.000 0.956 74 K HN 0.425 nan 8.250 nan 0.000 0.495 75 E N 3.495 123.737 120.200 0.070 0.000 2.415 75 E HA 0.027 4.377 4.350 0.000 0.000 0.260 75 E C -2.108 174.467 176.600 -0.042 0.000 1.016 75 E CA -1.044 55.389 56.400 0.054 0.000 0.924 75 E CB 0.296 30.030 29.700 0.057 0.000 0.961 75 E HN 0.197 nan 8.360 nan 0.000 0.459 76 P HA 0.324 nan 4.420 nan 0.000 0.278 76 P C -0.920 176.221 177.300 -0.266 0.000 1.266 76 P CA -0.397 62.398 63.100 -0.507 0.000 0.807 76 P CB 0.471 31.428 31.700 -1.237 0.000 1.094 77 F N -2.340 117.311 119.950 -0.498 0.000 2.741 77 F HA 0.591 5.118 4.527 0.000 0.000 0.311 77 F C -1.587 174.034 175.800 -0.300 0.000 1.149 77 F CA -1.349 56.446 58.000 -0.342 0.000 0.930 77 F CB 0.502 39.353 39.000 -0.249 0.000 1.312 77 F HN 0.023 nan 8.300 nan 0.000 0.450 78 I N 2.791 123.321 120.570 -0.067 0.000 2.385 78 I HA 0.399 4.569 4.170 0.000 0.000 0.294 78 I C -0.494 175.660 176.117 0.063 0.000 0.988 78 I CA -0.719 60.516 61.300 -0.108 0.000 1.265 78 I CB 1.623 39.578 38.000 -0.075 0.000 1.388 78 I HN 0.463 nan 8.210 nan 0.000 0.480 79 I N 5.637 126.203 120.570 -0.006 0.000 2.315 79 I HA 0.138 4.308 4.170 0.000 0.000 0.291 79 I C 0.064 176.258 176.117 0.129 0.000 1.006 79 I CA -0.337 61.033 61.300 0.117 0.000 1.265 79 I CB 0.906 38.920 38.000 0.024 0.000 1.387 79 I HN 0.514 nan 8.210 nan 0.000 0.475 80 N N 6.490 125.280 118.700 0.150 0.000 2.521 80 N HA 0.003 4.743 4.740 0.000 0.000 0.236 80 N C -0.139 175.478 175.510 0.178 0.000 1.067 80 N CA -0.164 52.962 53.050 0.126 0.000 0.939 80 N CB 0.553 39.104 38.487 0.106 0.000 1.201 80 N HN 0.357 nan 8.380 nan 0.000 0.511 81 E N 3.190 123.490 120.200 0.168 0.000 1.881 81 E HA -0.035 4.315 4.350 0.000 0.000 0.264 81 E C 0.559 177.266 176.600 0.178 0.000 1.243 81 E CA 0.094 56.618 56.400 0.207 0.000 0.965 81 E CB 0.290 30.114 29.700 0.207 0.000 1.055 81 E HN 0.564 nan 8.360 nan 0.000 0.412 82 K N 3.011 123.532 120.400 0.201 0.000 2.148 82 K HA -0.138 4.182 4.320 0.000 0.000 0.204 82 K C 0.792 177.460 176.600 0.113 0.000 1.050 82 K CA 0.870 57.236 56.287 0.132 0.000 0.942 82 K CB 0.352 32.921 32.500 0.114 0.000 0.724 82 K HN 0.408 nan 8.250 nan 0.000 0.446 83 D N 0.926 121.413 120.400 0.144 0.000 2.117 83 D HA -0.161 4.479 4.640 0.000 0.000 0.197 83 D C 1.001 177.356 176.300 0.091 0.000 0.987 83 D CA 1.269 55.338 54.000 0.115 0.000 0.829 83 D CB 0.162 41.047 40.800 0.142 0.000 0.961 83 D HN 0.538 nan 8.370 nan 0.000 0.460 84 E N 0.405 120.663 120.200 0.097 0.000 2.736 84 E HA 0.139 4.489 4.350 0.000 0.000 0.208 84 E C -0.449 176.175 176.600 0.041 0.000 0.996 84 E CA -0.529 55.911 56.400 0.067 0.000 1.104 84 E CB 0.273 30.018 29.700 0.075 0.000 1.111 84 E HN -0.260 nan 8.360 nan 0.000 0.455 85 K N 1.407 121.833 120.400 0.042 0.000 3.415 85 K HA -0.204 4.116 4.320 0.000 0.000 0.271 85 K C -1.019 175.571 176.600 -0.017 0.000 0.876 85 K CA 0.808 57.106 56.287 0.020 0.000 0.670 85 K CB -1.151 31.359 32.500 0.017 0.000 1.510 85 K HN 0.349 nan 8.250 nan 0.000 0.455 86 K N 0.536 120.910 120.400 -0.043 0.000 2.464 86 K HA 0.380 4.700 4.320 0.000 0.000 0.253 86 K C -0.737 175.720 176.600 -0.238 0.000 0.933 86 K CA -1.005 55.183 56.287 -0.164 0.000 0.801 86 K CB 1.625 33.990 32.500 -0.225 0.000 1.271 86 K HN -0.042 nan 8.250 nan 0.000 0.430 87 K N 2.343 122.549 120.400 -0.323 0.000 2.259 87 K HA 0.420 4.740 4.320 0.000 0.000 0.249 87 K C -1.132 175.198 176.600 -0.451 0.000 0.942 87 K CA -0.845 55.296 56.287 -0.243 0.000 0.816 87 K CB 1.589 34.054 32.500 -0.059 0.000 1.155 87 K HN 0.395 nan 8.250 nan 0.000 0.428 88 Y N 0.411 120.669 120.300 -0.071 0.000 2.562 88 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 88 Y C -0.224 175.576 175.900 -0.165 0.000 1.025 88 Y CA -1.239 56.796 58.100 -0.108 0.000 1.082 88 Y CB 1.548 39.899 38.460 -0.181 0.000 1.264 88 Y HN 0.470 nan 8.280 nan 0.000 0.478 89 I N 1.970 122.549 120.570 0.016 0.000 2.359 89 I HA 0.754 4.924 4.170 0.000 0.000 0.294 89 I C -0.750 175.149 176.117 -0.363 0.000 0.987 89 I CA -0.350 60.822 61.300 -0.214 0.000 1.225 89 I CB 0.804 38.736 38.000 -0.113 0.000 1.366 89 I HN 0.665 nan 8.210 nan 0.000 0.466 90 A N 7.233 129.541 122.820 -0.853 0.000 2.304 90 A HA 0.664 4.984 4.320 0.000 0.000 0.314 90 A C -1.338 175.687 177.584 -0.932 0.000 1.187 90 A CA -0.357 51.136 52.037 -0.907 0.000 0.810 90 A CB 0.154 18.230 19.000 -1.540 0.000 1.183 90 A HN 0.581 nan 8.150 nan 0.000 0.487 91 F N 3.157 122.938 119.950 -0.282 0.000 2.308 91 F HA 0.312 4.839 4.527 0.000 0.000 0.370 91 F C 0.938 176.619 175.800 -0.199 0.000 1.100 91 F CA -0.222 57.677 58.000 -0.168 0.000 1.108 91 F CB 1.294 40.318 39.000 0.039 0.000 1.293 91 F HN 0.503 nan 8.300 nan 0.000 0.478 95 I N 1.594 122.251 120.570 0.146 0.000 2.395 95 I HA 0.226 4.396 4.170 0.000 0.000 0.289 95 I C 0.483 176.672 176.117 0.121 0.000 1.023 95 I CA 0.218 61.612 61.300 0.157 0.000 1.350 95 I CB 1.599 39.677 38.000 0.129 0.000 1.409 95 I HN 0.202 nan 8.210 nan 0.000 0.507 96 T N 5.801 120.443 114.554 0.147 0.000 2.840 96 T HA 0.728 5.078 4.350 0.000 0.000 0.287 96 T C -0.410 174.372 174.700 0.137 0.000 0.991 96 T CA -0.618 61.547 62.100 0.108 0.000 0.964 96 T CB 0.555 69.474 68.868 0.085 0.000 0.954 96 T HN 0.682 nan 8.240 nan 0.000 0.438 97 A N 4.352 127.234 122.820 0.104 0.000 2.388 97 A HA 0.511 4.831 4.320 0.000 0.000 0.257 97 A C 0.924 178.564 177.584 0.094 0.000 1.095 97 A CA -0.215 51.893 52.037 0.117 0.000 0.791 97 A CB 0.412 19.457 19.000 0.075 0.000 1.029 97 A HN 0.973 nan 8.150 nan 0.000 0.489 98 K N 0.380 120.842 120.400 0.104 0.000 2.412 98 K HA 0.143 4.463 4.320 0.000 0.000 0.202 98 K C 0.120 176.750 176.600 0.051 0.000 1.102 98 K CA 0.284 56.609 56.287 0.063 0.000 1.027 98 K CB 0.402 32.929 32.500 0.046 0.000 0.931 98 K HN 0.540 nan 8.250 nan 0.000 0.557 99 K N 0.565 121.003 120.400 0.064 0.000 2.349 99 K HA 0.212 4.532 4.320 0.000 0.000 0.243 99 K C -1.226 175.401 176.600 0.045 0.000 1.058 99 K CA -0.735 55.581 56.287 0.049 0.000 0.871 99 K CB 1.264 33.797 32.500 0.056 0.000 1.337 99 K HN -0.199 nan 8.250 nan 0.000 0.469 100 D N 1.270 121.690 120.400 0.034 0.000 2.329 100 D HA 0.271 4.911 4.640 0.000 0.000 0.232 100 D C -1.396 174.924 176.300 0.033 0.000 1.088 100 D CA 0.112 54.129 54.000 0.029 0.000 0.835 100 D CB 0.496 41.308 40.800 0.020 0.000 1.078 100 D HN 0.316 nan 8.370 nan 0.000 0.495 101 D N 3.124 123.547 120.400 0.038 0.000 2.548 101 D HA 0.064 4.704 4.640 0.000 0.000 0.214 101 D C 0.419 176.745 176.300 0.044 0.000 1.345 101 D CA -0.355 53.672 54.000 0.045 0.000 0.945 101 D CB 1.172 42.010 40.800 0.064 0.000 1.499 101 D HN 0.257 nan 8.370 nan 0.000 0.579 102 K N 1.313 121.735 120.400 0.038 0.000 2.209 102 K HA -0.090 4.230 4.320 0.000 0.000 0.204 102 K C 0.607 177.234 176.600 0.045 0.000 1.048 102 K CA 0.729 57.037 56.287 0.035 0.000 0.940 102 K CB 0.312 32.830 32.500 0.030 0.000 0.729 102 K HN 0.322 nan 8.250 nan 0.000 0.451 103 D N 0.985 121.419 120.400 0.057 0.000 2.351 103 D HA -0.068 4.572 4.640 0.000 0.000 0.216 103 D C 0.437 176.781 176.300 0.072 0.000 0.968 103 D CA 0.745 54.789 54.000 0.074 0.000 0.899 103 D CB 0.001 40.862 40.800 0.101 0.000 0.907 103 D HN 0.145 nan 8.370 nan 0.000 0.514 104 L N 2.099 123.359 121.223 0.062 0.000 2.399 104 L HA 0.155 4.495 4.340 0.000 0.000 0.257 104 L C -0.087 176.800 176.870 0.028 0.000 1.236 104 L CA -0.428 54.438 54.840 0.043 0.000 1.144 104 L CB -0.577 41.514 42.059 0.054 0.000 1.379 104 L HN -0.028 nan 8.230 nan 0.000 0.414 105 N N 0.065 118.785 118.700 0.033 0.000 2.335 105 N HA 0.497 5.237 4.740 0.000 0.000 0.304 105 N C -2.400 173.144 175.510 0.057 0.000 1.135 105 N CA -1.875 51.204 53.050 0.048 0.000 0.817 105 N CB 1.311 39.833 38.487 0.059 0.000 1.294 105 N HN -0.193 nan 8.380 nan 0.000 0.497 106 P HA -0.120 nan 4.420 nan 0.000 0.216 106 P C 0.785 178.219 177.300 0.222 0.000 1.150 106 P CA 1.307 64.552 63.100 0.241 0.000 0.837 106 P CB 0.168 32.063 31.700 0.325 0.000 0.786 107 S N -0.276 115.526 115.700 0.170 0.000 2.368 107 S HA -0.132 4.338 4.470 0.000 0.000 0.225 107 S C 1.974 176.562 174.600 -0.020 0.000 1.030 107 S CA 1.869 60.112 58.200 0.072 0.000 0.999 107 S CB -0.973 62.268 63.200 0.069 0.000 0.844 107 S HN 0.336 nan 8.310 nan 0.000 0.459 108 S N 0.502 116.213 115.700 0.018 0.000 2.528 108 S HA 0.244 4.714 4.470 0.000 0.000 0.219 108 S C 1.593 176.176 174.600 -0.027 0.000 0.985 108 S CA -0.062 58.161 58.200 0.039 0.000 0.914 108 S CB -0.418 62.818 63.200 0.060 0.000 0.776 108 S HN 0.406 nan 8.310 nan 0.000 0.526 109 I N 2.796 123.329 120.570 -0.061 0.000 2.193 109 I HA -0.161 4.009 4.170 0.000 0.000 0.240 109 I C 2.976 179.022 176.117 -0.118 0.000 1.084 109 I CA 1.375 62.628 61.300 -0.078 0.000 1.365 109 I CB -0.500 37.365 38.000 -0.226 0.000 1.064 109 I HN 0.485 nan 8.210 nan 0.000 0.410 110 S N 0.004 115.511 115.700 -0.321 0.000 2.359 110 S HA -0.332 4.138 4.470 0.000 0.000 0.224 110 S C 2.052 176.548 174.600 -0.173 0.000 1.035 110 S CA 1.692 59.622 58.200 -0.450 0.000 1.018 110 S CB -0.805 61.753 63.200 -1.069 0.000 0.876 110 S HN 0.507 nan 8.310 nan 0.000 0.448 111 H N 2.371 121.299 119.070 -0.236 0.000 2.267 111 H HA -0.045 4.511 4.556 0.000 0.000 0.297 111 H C 1.508 176.725 175.328 -0.184 0.000 1.080 111 H CA 2.222 58.175 56.048 -0.158 0.000 1.278 111 H CB -0.906 28.772 29.762 -0.141 0.000 1.365 111 H HN 0.348 nan 8.280 nan 0.000 0.489 112 D N -1.080 119.074 120.400 -0.410 0.000 2.219 112 D HA -0.117 4.523 4.640 0.000 0.000 0.205 112 D C 0.813 176.629 176.300 -0.806 0.000 0.970 112 D CA 1.211 54.745 54.000 -0.778 0.000 0.851 112 D CB 0.014 40.239 40.800 -0.957 0.000 0.943 112 D HN 0.535 nan 8.370 nan 0.000 0.488 113 Y N -1.079 119.010 120.300 -0.351 0.000 2.610 113 Y HA 0.406 4.956 4.550 0.000 0.000 0.254 113 Y C 0.191 175.716 175.900 -0.626 0.000 1.110 113 Y CA -0.391 57.321 58.100 -0.648 0.000 1.238 113 Y CB 1.159 39.499 38.460 -0.200 0.000 1.322 113 Y HN -0.217 nan 8.280 nan 0.000 0.547 114 I N 0.834 121.323 120.570 -0.135 0.000 2.499 114 I HA 0.284 4.454 4.170 0.000 0.000 0.288 114 I C -1.064 175.083 176.117 0.051 0.000 1.048 114 I CA -0.618 60.658 61.300 -0.040 0.000 1.062 114 I CB 2.102 40.040 38.000 -0.104 0.000 1.238 114 I HN 0.031 nan 8.210 nan 0.000 0.426 115 N N 6.356 125.087 118.700 0.052 0.000 2.372 115 N HA 0.535 5.275 4.740 0.000 0.000 0.285 115 N C -1.144 174.265 175.510 -0.168 0.000 1.008 115 N CA -0.757 52.275 53.050 -0.030 0.000 0.880 115 N CB 1.957 40.455 38.487 0.018 0.000 1.239 115 N HN 0.262 nan 8.380 nan 0.000 0.484 116 I N 1.682 122.053 120.570 -0.332 0.000 2.385 116 I HA 0.361 4.531 4.170 0.000 0.000 0.294 116 I C 0.884 176.904 176.117 -0.160 0.000 0.988 116 I CA -0.693 60.398 61.300 -0.348 0.000 1.265 116 I CB 0.695 38.316 38.000 -0.633 0.000 1.388 116 I HN 0.559 nan 8.210 nan 0.000 0.480 117 T N 3.008 117.520 114.554 -0.070 0.000 2.901 117 T HA 0.713 5.063 4.350 0.000 0.000 0.293 117 T C -0.839 173.871 174.700 0.016 0.000 1.084 117 T CA -0.828 61.259 62.100 -0.021 0.000 1.008 117 T CB 2.549 71.409 68.868 -0.013 0.000 1.170 117 T HN 0.602 nan 8.240 nan 0.000 0.509 118 Q N 0.773 120.580 119.800 0.012 0.000 2.289 118 Q HA 0.373 4.714 4.340 0.000 0.000 0.270 118 Q C -1.628 174.366 176.000 -0.011 0.000 1.038 118 Q CA -0.694 55.118 55.803 0.014 0.000 0.812 118 Q CB 1.776 30.514 28.738 -0.000 0.000 1.300 118 Q HN 0.715 nan 8.270 nan 0.000 0.427 119 D N 2.470 122.863 120.400 -0.011 0.000 2.372 119 D HA 0.277 4.917 4.640 0.000 0.000 0.243 119 D C -0.680 175.592 176.300 -0.046 0.000 1.121 119 D CA 0.651 54.639 54.000 -0.020 0.000 0.898 119 D CB 1.033 41.828 40.800 -0.008 0.000 1.202 119 D HN 0.442 nan 8.370 nan 0.000 0.428 120 D N -0.621 119.756 120.400 -0.039 0.000 2.626 120 D HA 0.176 4.816 4.640 0.000 0.000 0.278 120 D C 0.521 176.800 176.300 -0.035 0.000 1.211 120 D CA -0.619 53.352 54.000 -0.048 0.000 0.903 120 D CB 1.365 42.137 40.800 -0.046 0.000 1.408 120 D HN 0.007 nan 8.370 nan 0.000 0.454 121 K N -0.227 120.152 120.400 -0.035 0.000 2.032 121 K HA -0.064 4.256 4.320 0.000 0.000 0.209 121 K C 0.981 177.569 176.600 -0.020 0.000 1.048 121 K CA 1.371 57.642 56.287 -0.027 0.000 0.927 121 K CB 0.032 32.517 32.500 -0.026 0.000 0.712 121 K HN 0.331 nan 8.250 nan 0.000 0.441 122 N N -0.226 118.462 118.700 -0.020 0.000 2.210 122 N HA -0.006 4.734 4.740 0.000 0.000 0.203 122 N C 0.299 175.800 175.510 -0.015 0.000 1.175 122 N CA 0.475 53.516 53.050 -0.016 0.000 0.894 122 N CB 1.187 39.666 38.487 -0.014 0.000 1.041 122 N HN 0.239 nan 8.380 nan 0.000 0.506 123 T N -2.129 112.414 114.554 -0.017 0.000 2.864 123 T HA 0.618 4.968 4.350 0.000 0.000 0.289 123 T C -0.525 174.165 174.700 -0.017 0.000 1.082 123 T CA -0.676 61.414 62.100 -0.016 0.000 1.009 123 T CB 2.403 71.261 68.868 -0.017 0.000 1.234 123 T HN -0.266 nan 8.240 nan 0.000 0.526 124 V N 2.519 122.424 119.914 -0.015 0.000 2.350 124 V HA 0.445 4.565 4.120 0.000 0.000 0.285 124 V C -0.761 175.325 176.094 -0.013 0.000 1.014 124 V CA -0.990 61.302 62.300 -0.013 0.000 0.831 124 V CB 1.159 32.977 31.823 -0.009 0.000 1.000 124 V HN 0.821 nan 8.190 nan 0.000 0.433 125 N N 3.864 122.555 118.700 -0.015 0.000 2.434 125 N HA 0.237 4.977 4.740 0.000 0.000 0.272 125 N C -0.188 175.317 175.510 -0.009 0.000 1.040 125 N CA -0.359 52.683 53.050 -0.013 0.000 0.956 125 N CB 1.643 40.120 38.487 -0.018 0.000 1.108 125 N HN 0.606 nan 8.380 nan 0.000 0.481 126 K N 2.795 123.192 120.400 -0.006 0.000 2.412 126 K HA 0.176 4.496 4.320 0.000 0.000 0.281 126 K C -0.554 176.056 176.600 0.015 0.000 1.027 126 K CA -0.129 56.156 56.287 -0.003 0.000 0.989 126 K CB 0.465 32.965 32.500 -0.001 0.000 0.935 126 K HN 0.446 nan 8.250 nan 0.000 0.475 127 L N 5.549 126.785 121.223 0.022 0.000 2.295 127 L HA 0.393 4.733 4.340 0.000 0.000 0.285 127 L C 0.714 177.687 176.870 0.172 0.000 1.035 127 L CA -0.828 54.060 54.840 0.080 0.000 0.806 127 L CB 1.442 43.550 42.059 0.082 0.000 1.214 127 L HN 0.677 nan 8.230 nan 0.000 0.426 128 R N 1.092 121.686 120.500 0.157 0.000 2.707 128 R HA 0.152 4.492 4.340 0.000 0.000 0.270 128 R C -0.719 175.675 176.300 0.157 0.000 1.083 128 R CA -0.761 55.431 56.100 0.153 0.000 1.182 128 R CB 0.635 30.996 30.300 0.102 0.000 1.084 128 R HN 0.486 nan 8.270 nan 0.000 0.528 129 D N 0.153 120.558 120.400 0.008 0.000 2.350 129 D HA 0.170 4.810 4.640 0.000 0.000 0.249 129 D C 0.117 176.185 176.300 -0.386 0.000 1.119 129 D CA 0.397 54.211 54.000 -0.311 0.000 0.886 129 D CB 1.465 42.062 40.800 -0.339 0.000 1.195 129 D HN 0.561 nan 8.370 nan 0.000 0.437 130 G N 1.201 109.674 108.800 -0.546 0.000 2.437 130 G HA2 0.505 4.465 3.960 0.000 0.000 0.319 130 G HA3 0.505 4.465 3.960 0.000 0.000 0.319 130 G C -1.299 173.026 174.900 -0.958 0.000 1.158 130 G CA -0.366 44.471 45.100 -0.437 0.000 0.899 130 G HN 0.359 nan 8.290 nan 0.000 0.502 131 Y N -0.361 119.786 120.300 -0.256 0.000 2.457 131 Y HA 0.448 4.998 4.550 0.000 0.000 0.343 131 Y C 0.082 175.761 175.900 -0.370 0.000 0.994 131 Y CA -0.828 57.115 58.100 -0.262 0.000 1.031 131 Y CB 2.206 40.590 38.460 -0.126 0.000 1.246 131 Y HN 0.265 nan 8.280 nan 0.000 0.449 132 L N 3.761 124.834 121.223 -0.249 0.000 2.325 132 L HA 0.315 4.655 4.340 0.000 0.000 0.279 132 L C 1.153 177.965 176.870 -0.096 0.000 1.054 132 L CA -0.522 54.134 54.840 -0.307 0.000 0.804 132 L CB 1.396 43.216 42.059 -0.399 0.000 1.200 132 L HN 0.798 nan 8.230 nan 0.000 0.436 133 L N 1.046 122.239 121.223 -0.050 0.000 1.990 133 L HA -0.176 4.164 4.340 0.000 0.000 0.213 133 L C 1.277 178.214 176.870 0.112 0.000 1.072 133 L CA 1.673 56.555 54.840 0.070 0.000 0.755 133 L CB -0.358 41.789 42.059 0.147 0.000 0.889 133 L HN 0.830 nan 8.230 nan 0.000 0.432 134 S N -1.438 114.384 115.700 0.203 0.000 2.811 134 S HA 0.424 4.894 4.470 0.000 0.000 0.311 134 S C -0.882 173.869 174.600 0.251 0.000 1.152 134 S CA -0.241 58.084 58.200 0.208 0.000 0.864 134 S CB 2.257 65.589 63.200 0.220 0.000 1.226 134 S HN 0.299 nan 8.310 nan 0.000 0.541 135 D N -1.606 118.926 120.400 0.220 0.000 3.120 135 D HA 0.160 4.800 4.640 0.000 0.000 0.331 135 D C 0.352 176.760 176.300 0.180 0.000 1.595 135 D CA -0.482 53.661 54.000 0.237 0.000 0.771 135 D CB -0.478 40.413 40.800 0.152 0.000 1.274 135 D HN 0.526 nan 8.370 nan 0.000 0.503 136 K N 1.221 121.705 120.400 0.140 0.000 2.063 136 K HA -0.181 4.139 4.320 0.000 0.000 0.208 136 K C 1.877 178.508 176.600 0.051 0.000 1.048 136 K CA 1.384 57.710 56.287 0.065 0.000 0.928 136 K CB 0.215 32.727 32.500 0.018 0.000 0.713 136 K HN 0.074 nan 8.250 nan 0.000 0.442 137 K N -0.572 119.871 120.400 0.071 0.000 2.009 137 K HA -0.185 4.135 4.320 0.000 0.000 0.210 137 K C 1.033 177.501 176.600 -0.221 0.000 1.049 137 K CA 1.824 58.050 56.287 -0.101 0.000 0.929 137 K CB -0.067 32.403 32.500 -0.050 0.000 0.714 137 K HN 0.214 nan 8.250 nan 0.000 0.440 138 Y N 0.276 120.680 120.300 0.172 0.000 2.555 138 Y HA 0.186 4.736 4.550 0.000 0.000 0.259 138 Y C 1.489 177.498 175.900 0.181 0.000 1.179 138 Y CA -0.217 57.998 58.100 0.192 0.000 1.230 138 Y CB 0.381 38.932 38.460 0.152 0.000 1.146 138 Y HN 0.018 nan 8.280 nan 0.000 0.526 139 K N 0.813 121.332 120.400 0.199 0.000 2.144 139 K HA -0.294 4.026 4.320 0.000 0.000 0.209 139 K C 1.730 178.361 176.600 0.052 0.000 1.047 139 K CA 1.993 58.339 56.287 0.098 0.000 0.927 139 K CB -0.145 32.379 32.500 0.039 0.000 0.716 139 K HN 0.313 nan 8.250 nan 0.000 0.454 140 D N -0.794 119.651 120.400 0.076 0.000 2.158 140 D HA -0.187 4.453 4.640 0.000 0.000 0.197 140 D C 1.071 177.244 176.300 -0.212 0.000 0.995 140 D CA 1.182 55.144 54.000 -0.065 0.000 0.846 140 D CB 0.031 40.822 40.800 -0.014 0.000 0.941 140 D HN 0.386 nan 8.370 nan 0.000 0.456 141 W N -0.646 120.676 121.300 0.037 0.000 3.103 141 W HA 0.104 4.764 4.660 0.000 0.000 0.325 141 W C 2.116 178.620 176.519 -0.026 0.000 1.170 141 W CA 0.478 57.836 57.345 0.023 0.000 1.712 141 W CB 0.222 29.724 29.460 0.070 0.000 1.068 141 W HN -0.036 nan 8.180 nan 0.000 0.592 142 T N -3.160 111.490 114.554 0.160 0.000 2.978 142 T HA -0.028 4.322 4.350 0.000 0.000 0.248 142 T C 1.432 176.137 174.700 0.008 0.000 1.018 142 T CA 0.679 62.826 62.100 0.079 0.000 1.026 142 T CB -0.349 68.571 68.868 0.086 0.000 1.032 142 T HN 0.248 nan 8.240 nan 0.000 0.485 143 E N 1.025 121.176 120.200 -0.081 0.000 2.273 143 E HA -0.253 4.097 4.350 0.000 0.000 0.198 143 E C 1.205 177.664 176.600 -0.235 0.000 1.002 143 E CA 1.360 57.641 56.400 -0.198 0.000 0.828 143 E CB -0.496 28.997 29.700 -0.345 0.000 0.747 143 E HN 0.572 nan 8.360 nan 0.000 0.491 144 H N -0.448 118.630 119.070 0.013 0.000 2.542 144 H HA 0.225 4.781 4.556 0.000 0.000 0.283 144 H C 0.620 175.971 175.328 0.038 0.000 1.059 144 H CA -0.163 55.893 56.048 0.014 0.000 1.162 144 H CB 0.326 30.085 29.762 -0.006 0.000 1.539 144 H HN 0.161 nan 8.280 nan 0.000 0.543 145 N N 0.525 119.310 118.700 0.142 0.000 2.443 145 N HA -0.100 4.640 4.740 0.000 0.000 0.184 145 N C 1.540 177.135 175.510 0.141 0.000 1.037 145 N CA 0.862 54.002 53.050 0.150 0.000 0.896 145 N CB 0.263 38.833 38.487 0.138 0.000 0.959 145 N HN 0.399 nan 8.380 nan 0.000 0.442 146 Q N -0.268 119.603 119.800 0.118 0.000 2.352 146 Q HA 0.125 4.465 4.340 0.000 0.000 0.212 146 Q C -0.580 175.469 176.000 0.082 0.000 0.888 146 Q CA 0.275 56.133 55.803 0.091 0.000 0.934 146 Q CB 0.587 29.369 28.738 0.074 0.000 1.093 146 Q HN 0.340 nan 8.270 nan 0.000 0.523 147 D N 1.181 121.640 120.400 0.098 0.000 2.229 147 D HA 0.121 4.761 4.640 0.000 0.000 0.249 147 D C -0.024 176.293 176.300 0.029 0.000 1.027 147 D CA -0.277 53.761 54.000 0.063 0.000 0.923 147 D CB 1.207 42.053 40.800 0.077 0.000 1.174 147 D HN -0.079 nan 8.370 nan 0.000 0.443 148 Q N 0.774 120.580 119.800 0.010 0.000 2.394 148 Q HA 0.295 4.635 4.340 0.000 0.000 0.248 148 Q C -0.664 175.321 176.000 -0.025 0.000 0.992 148 Q CA -0.266 55.539 55.803 0.004 0.000 0.888 148 Q CB 0.664 29.407 28.738 0.009 0.000 1.257 148 Q HN 0.431 nan 8.270 nan 0.000 0.462 149 I N 3.262 123.825 120.570 -0.011 0.000 2.354 149 I HA 0.314 4.484 4.170 0.000 0.000 0.292 149 I C -0.055 176.059 176.117 -0.005 0.000 0.989 149 I CA -0.822 60.465 61.300 -0.022 0.000 1.188 149 I CB 1.482 39.481 38.000 -0.001 0.000 1.342 149 I HN 0.534 nan 8.210 nan 0.000 0.457 150 K N 4.496 124.884 120.400 -0.019 0.000 2.336 150 K HA 0.035 4.355 4.320 0.000 0.000 0.262 150 K C 1.134 177.738 176.600 0.008 0.000 0.992 150 K CA -0.268 56.014 56.287 -0.008 0.000 0.927 150 K CB 0.973 33.462 32.500 -0.018 0.000 0.956 150 K HN 0.522 nan 8.250 nan 0.000 0.495 151 K N 1.233 121.641 120.400 0.013 0.000 2.089 151 K HA -0.186 4.134 4.320 0.000 0.000 0.210 151 K C 1.430 178.044 176.600 0.023 0.000 1.048 151 K CA 2.029 58.329 56.287 0.022 0.000 0.926 151 K CB -0.180 32.331 32.500 0.018 0.000 0.714 151 K HN 0.838 nan 8.250 nan 0.000 0.448 152 G N 0.504 109.313 108.800 0.015 0.000 3.126 152 G HA2 0.055 4.015 3.960 0.000 0.000 0.224 152 G HA3 0.055 4.015 3.960 0.000 0.000 0.224 152 G C -0.005 174.904 174.900 0.015 0.000 1.142 152 G CA -0.281 44.829 45.100 0.016 0.000 0.759 152 G HN 0.031 nan 8.290 nan 0.000 0.550 153 K N 0.268 120.674 120.400 0.012 0.000 2.168 153 K HA 0.614 4.934 4.320 0.000 0.000 0.239 153 K C -0.798 175.810 176.600 0.013 0.000 0.999 153 K CA -0.276 56.014 56.287 0.004 0.000 0.900 153 K CB 1.384 33.874 32.500 -0.015 0.000 1.111 153 K HN -0.062 nan 8.250 nan 0.000 0.452 154 T N 0.388 114.945 114.554 0.006 0.000 2.848 154 T HA 0.629 4.979 4.350 0.000 0.000 0.285 154 T C -0.924 173.773 174.700 -0.006 0.000 0.995 154 T CA -0.733 61.378 62.100 0.017 0.000 0.970 154 T CB 1.708 70.592 68.868 0.026 0.000 0.976 154 T HN 0.632 nan 8.240 nan 0.000 0.441 155 A N 2.647 125.469 122.820 0.004 0.000 2.469 155 A HA 0.717 5.037 4.320 0.000 0.000 0.299 155 A C -0.810 176.769 177.584 -0.009 0.000 1.098 155 A CA -0.980 51.050 52.037 -0.012 0.000 0.737 155 A CB 1.292 20.285 19.000 -0.011 0.000 1.312 155 A HN 0.746 nan 8.150 nan 0.000 0.414 156 Q N 0.373 120.116 119.800 -0.095 0.000 2.279 156 Q HA 0.554 4.894 4.340 0.000 0.000 0.256 156 Q C -0.010 175.997 176.000 0.012 0.000 0.937 156 Q CA -0.149 55.545 55.803 -0.181 0.000 0.933 156 Q CB 1.571 29.782 28.738 -0.878 0.000 1.189 156 Q HN 0.841 nan 8.270 nan 0.000 0.417 160 I N 3.547 123.970 120.570 -0.246 0.000 2.377 160 I HA 0.512 4.682 4.170 0.000 0.000 0.293 160 I C -1.159 174.598 176.117 -0.600 0.000 0.987 160 I CA -0.720 60.381 61.300 -0.333 0.000 1.185 160 I CB 1.497 39.220 38.000 -0.461 0.000 1.341 160 I HN 0.493 nan 8.210 nan 0.000 0.455 161 Y N 3.338 123.672 120.300 0.057 0.000 2.499 161 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 161 Y C -0.105 175.884 175.900 0.147 0.000 0.987 161 Y CA -0.931 57.221 58.100 0.087 0.000 1.044 161 Y CB 1.564 40.088 38.460 0.107 0.000 1.245 161 Y HN 0.439 nan 8.280 nan 0.000 0.461 162 E N 2.664 123.014 120.200 0.249 0.000 2.152 162 E HA 0.324 4.674 4.350 0.000 0.000 0.285 162 E C -1.091 175.522 176.600 0.021 0.000 1.043 162 E CA -0.293 56.157 56.400 0.082 0.000 0.839 162 E CB 0.587 30.327 29.700 0.067 0.000 1.069 162 E HN 0.552 nan 8.360 nan 0.000 0.399 163 L N 4.978 126.165 121.223 -0.060 0.000 2.452 163 L HA 0.308 4.648 4.340 0.000 0.000 0.267 163 L C 0.251 177.089 176.870 -0.054 0.000 1.188 163 L CA 0.080 54.910 54.840 -0.016 0.000 0.821 163 L CB 0.485 42.556 42.059 0.019 0.000 1.102 163 L HN 0.584 nan 8.230 nan 0.000 0.470 164 R N 2.280 122.756 120.500 -0.041 0.000 2.631 164 R HA 0.646 4.987 4.340 0.000 0.000 0.289 164 R C -0.337 175.912 176.300 -0.085 0.000 1.303 164 R CA -0.333 55.733 56.100 -0.057 0.000 0.989 164 R CB 1.160 31.436 30.300 -0.039 0.000 1.208 164 R HN 0.787 nan 8.270 nan 0.000 0.461 165 G N 2.586 111.319 108.800 -0.112 0.000 2.582 165 G HA2 -0.195 3.765 3.960 0.000 0.000 0.222 165 G HA3 -0.195 3.765 3.960 0.000 0.000 0.222 165 G C -0.818 173.867 174.900 -0.359 0.000 1.311 165 G CA 0.070 45.061 45.100 -0.180 0.000 0.915 165 G HN 0.762 nan 8.290 nan 0.000 0.528 166 D N -1.008 119.062 120.400 -0.550 0.000 2.740 166 D HA 0.450 5.090 4.640 0.000 0.000 0.305 166 D C 0.853 176.578 176.300 -0.959 0.000 1.583 166 D CA 0.887 54.156 54.000 -1.220 0.000 0.790 166 D CB -0.193 40.228 40.800 -0.631 0.000 1.187 166 D HN 1.098 nan 8.370 nan 0.000 0.447 167 G N 0.020 108.491 108.800 -0.548 0.000 2.547 167 G HA2 0.333 4.293 3.960 0.000 0.000 0.291 167 G HA3 0.333 4.293 3.960 0.000 0.000 0.291 167 G C 0.196 175.011 174.900 -0.142 0.000 1.211 167 G CA -0.560 44.392 45.100 -0.246 0.000 0.950 167 G HN 0.020 nan 8.290 nan 0.000 0.504 168 N N -1.287 117.424 118.700 0.019 0.000 2.415 168 N HA 0.279 5.019 4.740 0.000 0.000 0.248 168 N C -0.380 175.218 175.510 0.147 0.000 1.271 168 N CA -0.178 52.956 53.050 0.139 0.000 0.913 168 N CB 0.921 39.479 38.487 0.118 0.000 1.129 168 N HN 0.148 nan 8.380 nan 0.000 0.444 169 I N 1.358 122.072 120.570 0.240 0.000 2.460 169 I HA 0.285 4.456 4.170 0.000 0.000 0.298 169 I C -0.174 176.109 176.117 0.277 0.000 0.989 169 I CA -0.589 60.862 61.300 0.252 0.000 1.173 169 I CB 0.959 39.147 38.000 0.314 0.000 1.338 169 I HN 0.324 nan 8.210 nan 0.000 0.456 170 N N 6.391 125.205 118.700 0.190 0.000 2.314 170 N HA 0.420 5.160 4.740 0.000 0.000 0.294 170 N C -1.151 174.434 175.510 0.125 0.000 1.029 170 N CA -0.566 52.575 53.050 0.152 0.000 0.845 170 N CB 2.703 41.232 38.487 0.069 0.000 1.321 170 N HN 0.461 nan 8.380 nan 0.000 0.481 171 L N 2.505 123.822 121.223 0.156 0.000 2.264 171 L HA 0.402 4.742 4.340 0.000 0.000 0.289 171 L C -0.681 176.195 176.870 0.010 0.000 1.044 171 L CA -0.556 54.297 54.840 0.023 0.000 0.807 171 L CB 0.380 42.492 42.059 0.088 0.000 1.192 171 L HN 0.387 nan 8.230 nan 0.000 0.425 172 N N 3.739 122.425 118.700 -0.024 0.000 2.443 172 N HA 0.580 5.320 4.740 0.000 0.000 0.293 172 N C -1.227 174.303 175.510 0.033 0.000 1.159 172 N CA -0.446 52.615 53.050 0.017 0.000 0.904 172 N CB 2.531 41.037 38.487 0.032 0.000 1.214 172 N HN 0.296 nan 8.380 nan 0.000 0.513 173 V N 1.292 121.237 119.914 0.051 0.000 2.789 173 V HA 0.418 4.538 4.120 0.000 0.000 0.311 173 V C -0.654 175.493 176.094 0.088 0.000 1.073 173 V CA -0.639 61.678 62.300 0.029 0.000 0.921 173 V CB 1.992 33.816 31.823 0.002 0.000 1.009 173 V HN 0.849 nan 8.190 nan 0.000 0.426 174 H N 2.414 121.536 119.070 0.087 0.000 2.961 174 H HA 0.587 5.143 4.556 0.000 0.000 0.371 174 H C -1.129 174.302 175.328 0.172 0.000 1.190 174 H CA -1.089 55.007 56.048 0.080 0.000 1.138 174 H CB 1.778 31.556 29.762 0.027 0.000 1.816 174 H HN 0.475 nan 8.280 nan 0.000 0.551 175 K N 0.567 121.118 120.400 0.251 0.000 2.187 175 K HA -0.050 4.270 4.320 0.000 0.000 0.247 175 K C 0.794 177.603 176.600 0.349 0.000 1.019 175 K CA -0.173 56.283 56.287 0.283 0.000 0.893 175 K CB 0.919 33.541 32.500 0.204 0.000 1.025 175 K HN 0.517 nan 8.250 nan 0.000 0.500 176 Y N 1.118 121.553 120.300 0.225 0.000 1.993 176 Y HA -0.380 4.170 4.550 0.000 0.000 0.267 176 Y C 2.761 178.662 175.900 0.001 0.000 1.155 176 Y CA 2.484 60.578 58.100 -0.009 0.000 1.105 176 Y CB -0.390 38.084 38.460 0.023 0.000 0.960 176 Y HN 0.665 nan 8.280 nan 0.000 0.486 177 S N -0.375 115.508 115.700 0.305 0.000 2.325 177 S HA -0.087 4.383 4.470 0.000 0.000 0.213 177 S C 0.206 174.828 174.600 0.035 0.000 1.031 177 S CA 0.741 59.030 58.200 0.149 0.000 0.984 177 S CB -0.487 62.839 63.200 0.210 0.000 0.939 177 S HN 0.484 nan 8.310 nan 0.000 0.438 178 E N 2.183 122.431 120.200 0.081 0.000 2.360 178 E HA 0.072 4.423 4.350 0.000 0.000 0.269 178 E C 0.114 176.711 176.600 -0.005 0.000 1.022 178 E CA 0.202 56.618 56.400 0.027 0.000 0.887 178 E CB 0.492 30.223 29.700 0.051 0.000 0.990 178 E HN 0.444 nan 8.360 nan 0.000 0.426 179 D N 3.088 123.393 120.400 -0.159 0.000 2.388 179 D HA -0.043 4.597 4.640 0.000 0.000 0.221 179 D C -0.163 176.044 176.300 -0.154 0.000 1.133 179 D CA -0.347 53.417 54.000 -0.394 0.000 0.831 179 D CB 0.090 40.499 40.800 -0.652 0.000 0.962 179 D HN 0.203 nan 8.370 nan 0.000 0.502 180 K N 1.100 121.477 120.400 -0.039 0.000 2.453 180 K HA 0.030 4.350 4.320 0.000 0.000 0.280 180 K C -0.313 176.322 176.600 0.058 0.000 1.045 180 K CA 0.075 56.365 56.287 0.004 0.000 1.059 180 K CB 0.323 32.832 32.500 0.015 0.000 0.901 180 K HN -0.134 nan 8.250 nan 0.000 0.475 181 T N 3.321 117.903 114.554 0.046 0.000 2.902 181 T HA 0.014 4.365 4.350 0.000 0.000 0.301 181 T C 1.114 175.848 174.700 0.056 0.000 1.012 181 T CA -0.521 61.620 62.100 0.069 0.000 1.151 181 T CB 1.115 70.007 68.868 0.040 0.000 0.946 181 T HN 0.440 nan 8.240 nan 0.000 0.542 182 V N 1.863 121.815 119.914 0.062 0.000 3.379 182 V HA 0.226 4.346 4.120 0.000 0.000 0.249 182 V C 0.619 176.725 176.094 0.019 0.000 1.184 182 V CA 0.587 62.911 62.300 0.039 0.000 1.106 182 V CB 0.289 32.139 31.823 0.044 0.000 0.826 182 V HN 0.840 nan 8.190 nan 0.000 0.465 183 D N -2.026 118.385 120.400 0.019 0.000 2.671 183 D HA 0.478 5.118 4.640 0.000 0.000 0.273 183 D C -1.343 174.964 176.300 0.011 0.000 1.264 183 D CA 0.144 54.148 54.000 0.007 0.000 0.788 183 D CB 2.458 43.255 40.800 -0.005 0.000 1.324 183 D HN 0.016 nan 8.370 nan 0.000 0.424 184 S N 0.121 115.824 115.700 0.004 0.000 2.588 184 S HA 0.663 5.133 4.470 0.000 0.000 0.269 184 S C -1.809 172.786 174.600 -0.009 0.000 1.157 184 S CA -0.662 57.542 58.200 0.007 0.000 0.824 184 S CB 1.631 64.835 63.200 0.006 0.000 1.126 184 S HN 0.448 nan 8.310 nan 0.000 0.464 185 K N 0.937 121.334 120.400 -0.004 0.000 2.502 185 K HA 0.715 5.035 4.320 0.000 0.000 0.257 185 K C -1.510 175.016 176.600 -0.122 0.000 0.938 185 K CA -0.463 55.766 56.287 -0.097 0.000 0.819 185 K CB 2.016 34.452 32.500 -0.106 0.000 1.333 185 K HN 0.532 nan 8.250 nan 0.000 0.434 186 S N 1.911 117.440 115.700 -0.285 0.000 2.568 186 S HA 0.677 5.147 4.470 0.000 0.000 0.302 186 S C -1.521 172.819 174.600 -0.433 0.000 1.082 186 S CA -0.551 57.547 58.200 -0.170 0.000 1.009 186 S CB 0.558 63.722 63.200 -0.059 0.000 1.069 186 S HN 0.406 nan 8.310 nan 0.000 0.500 187 F N 1.597 121.599 119.950 0.088 0.000 2.547 187 F HA 0.416 4.943 4.527 0.000 0.000 0.316 187 F C 0.350 176.205 175.800 0.090 0.000 1.121 187 F CA -0.950 57.100 58.000 0.083 0.000 0.911 187 F CB 1.413 40.468 39.000 0.091 0.000 1.179 187 F HN 0.199 nan 8.300 nan 0.000 0.443 188 K N 3.222 123.754 120.400 0.219 0.000 2.383 188 K HA 0.072 4.392 4.320 0.000 0.000 0.286 188 K C 0.673 177.400 176.600 0.212 0.000 1.051 188 K CA -0.108 56.291 56.287 0.186 0.000 0.974 188 K CB 0.781 33.351 32.500 0.117 0.000 0.968 188 K HN 0.689 nan 8.250 nan 0.000 0.475 189 F N 3.110 123.107 119.950 0.079 0.000 2.113 189 F HA -0.258 4.269 4.527 0.000 0.000 0.297 189 F C 2.362 178.185 175.800 0.038 0.000 1.103 189 F CA 2.048 60.078 58.000 0.051 0.000 1.248 189 F CB -0.132 38.889 39.000 0.034 0.000 0.999 189 F HN 0.644 nan 8.300 nan 0.000 0.475 190 S N -0.223 115.629 115.700 0.254 0.000 2.413 190 S HA -0.276 4.194 4.470 0.000 0.000 0.237 190 S C 1.574 176.183 174.600 0.015 0.000 1.044 190 S CA 1.658 59.940 58.200 0.138 0.000 1.024 190 S CB -0.673 62.604 63.200 0.128 0.000 0.829 190 S HN 0.527 nan 8.310 nan 0.000 0.475 191 K N 0.477 120.879 120.400 0.003 0.000 2.399 191 K HA 0.375 4.695 4.320 0.000 0.000 0.204 191 K C -0.260 176.312 176.600 -0.047 0.000 1.023 191 K CA -0.161 56.121 56.287 -0.009 0.000 1.127 191 K CB 0.230 32.747 32.500 0.028 0.000 0.856 191 K HN 0.391 nan 8.250 nan 0.000 0.514 192 L N 1.918 123.061 121.223 -0.133 0.000 2.371 192 L HA 0.177 4.517 4.340 0.000 0.000 0.272 192 L C 0.395 177.181 176.870 -0.141 0.000 1.124 192 L CA -0.246 54.500 54.840 -0.157 0.000 0.816 192 L CB 0.648 42.526 42.059 -0.301 0.000 1.129 192 L HN -0.074 nan 8.230 nan 0.000 0.448 193 K N 0.932 121.286 120.400 -0.076 0.000 2.154 193 K HA 0.324 4.644 4.320 0.000 0.000 0.264 193 K C -0.188 176.402 176.600 -0.017 0.000 1.008 193 K CA -0.256 55.997 56.287 -0.057 0.000 0.937 193 K CB 1.273 33.733 32.500 -0.068 0.000 1.002 193 K HN 0.465 nan 8.250 nan 0.000 0.469 194 T N 1.795 116.345 114.554 -0.008 0.000 2.890 194 T HA 0.182 4.532 4.350 0.000 0.000 0.295 194 T C -1.432 173.307 174.700 0.066 0.000 0.993 194 T CA -0.801 61.320 62.100 0.036 0.000 0.979 194 T CB 0.502 69.364 68.868 -0.011 0.000 0.967 194 T HN 0.476 nan 8.240 nan 0.000 0.441 195 E N 4.649 124.935 120.200 0.144 0.000 2.133 195 E HA 0.305 4.655 4.350 0.000 0.000 0.274 195 E C -0.345 176.375 176.600 0.200 0.000 0.930 195 E CA -0.976 55.514 56.400 0.150 0.000 0.770 195 E CB 1.336 31.156 29.700 0.200 0.000 1.104 195 E HN 0.634 nan 8.360 nan 0.000 0.403 196 D N 1.164 121.658 120.400 0.158 0.000 2.346 196 D HA 0.265 4.905 4.640 0.000 0.000 0.249 196 D C -0.648 175.842 176.300 0.316 0.000 1.308 196 D CA 0.493 54.607 54.000 0.190 0.000 0.987 196 D CB 0.556 41.425 40.800 0.115 0.000 1.114 196 D HN 0.229 nan 8.370 nan 0.000 0.529 197 F N -0.564 119.436 119.950 0.084 0.000 2.635 197 F HA 0.287 4.814 4.527 0.000 0.000 0.314 197 F C -0.561 175.275 175.800 0.060 0.000 1.119 197 F CA -0.306 57.745 58.000 0.084 0.000 1.000 197 F CB 1.674 40.747 39.000 0.122 0.000 1.278 197 F HN 0.154 nan 8.300 nan 0.000 0.446 198 S N 0.000 115.492 115.700 -0.347 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.068 58.200 -0.220 0.000 1.107 198 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517