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 1nqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 Q N 4.414 124.214 119.800 0.000 0.000 2.288 2 Q HA 0.605 4.945 4.340 -0.000 0.000 0.258 2 Q C -1.121 174.873 176.000 -0.010 0.000 0.957 2 Q CA 0.029 55.812 55.803 -0.033 0.000 0.919 2 Q CB 1.500 30.248 28.738 0.016 0.000 1.185 2 Q HN 0.567 nan 8.270 nan 0.000 0.408 3 I N 2.819 123.330 120.570 -0.099 0.000 2.436 3 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 3 I C -1.205 174.842 176.117 -0.116 0.000 1.010 3 I CA -0.885 60.398 61.300 -0.027 0.000 1.098 3 I CB 1.157 39.145 38.000 -0.020 0.000 1.266 3 I HN 0.527 nan 8.210 nan 0.000 0.434 4 Y N 4.591 124.892 120.300 0.001 0.000 2.364 4 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 4 Y C -0.007 175.904 175.900 0.017 0.000 0.975 4 Y CA -0.630 57.471 58.100 0.003 0.000 1.089 4 Y CB 1.809 40.264 38.460 -0.010 0.000 1.192 4 Y HN 0.548 nan 8.280 nan 0.000 0.454 5 E N 0.736 121.036 120.200 0.167 0.000 2.430 5 E HA 0.754 5.104 4.350 -0.000 0.000 0.279 5 E C -1.176 175.491 176.600 0.112 0.000 1.003 5 E CA -1.518 54.956 56.400 0.123 0.000 0.801 5 E CB 1.933 31.681 29.700 0.080 0.000 1.313 5 E HN 0.702 nan 8.360 nan 0.000 0.459 6 G N 1.174 110.032 108.800 0.098 0.000 2.379 6 G HA2 0.417 4.377 3.960 -0.000 0.000 0.327 6 G HA3 0.417 4.377 3.960 -0.000 0.000 0.327 6 G C -0.405 174.532 174.900 0.062 0.000 1.145 6 G CA -0.824 44.328 45.100 0.086 0.000 0.905 6 G HN 0.577 nan 8.290 nan 0.000 0.466 7 K N 0.945 121.380 120.400 0.058 0.000 2.140 7 K HA 0.369 4.689 4.320 -0.000 0.000 0.237 7 K C 0.027 176.655 176.600 0.046 0.000 1.045 7 K CA -0.712 55.606 56.287 0.052 0.000 0.896 7 K CB 1.051 33.582 32.500 0.052 0.000 1.122 7 K HN 0.318 nan 8.250 nan 0.000 0.503 8 L N 0.714 121.971 121.223 0.057 0.000 2.769 8 L HA 0.098 4.438 4.340 -0.000 0.000 0.240 8 L C 0.174 177.117 176.870 0.122 0.000 1.163 8 L CA -0.450 54.415 54.840 0.041 0.000 0.962 8 L CB 0.425 42.517 42.059 0.055 0.000 1.258 8 L HN 0.771 nan 8.230 nan 0.000 0.513 9 T N -2.248 112.375 114.554 0.115 0.000 2.856 9 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 9 T C 0.695 175.461 174.700 0.110 0.000 0.980 9 T CA -0.307 61.868 62.100 0.126 0.000 1.091 9 T CB 2.489 71.410 68.868 0.088 0.000 0.936 9 T HN 0.128 nan 8.240 nan 0.000 0.503 10 A N 1.736 124.636 122.820 0.133 0.000 2.500 10 A HA 0.322 4.642 4.320 -0.000 0.000 0.267 10 A C 0.655 178.314 177.584 0.125 0.000 1.290 10 A CA -0.523 51.610 52.037 0.159 0.000 0.928 10 A CB -0.504 18.622 19.000 0.209 0.000 1.066 10 A HN 0.950 nan 8.150 nan 0.000 0.516 11 E N 0.183 120.434 120.200 0.084 0.000 2.558 11 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 11 E C 1.303 177.924 176.600 0.035 0.000 0.968 11 E CA 0.936 57.370 56.400 0.056 0.000 0.939 11 E CB -0.078 29.647 29.700 0.042 0.000 0.921 11 E HN 0.831 nan 8.360 nan 0.000 0.477 12 G N 3.754 112.568 108.800 0.022 0.000 2.212 12 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G C 0.236 175.103 174.900 -0.054 0.000 0.978 12 G CA 0.380 45.475 45.100 -0.009 0.000 0.632 12 G HN 0.488 nan 8.290 nan 0.000 0.537 13 L N 0.075 121.258 121.223 -0.066 0.000 2.395 13 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 13 L C 0.913 177.532 176.870 -0.418 0.000 1.133 13 L CA -0.580 54.098 54.840 -0.269 0.000 0.812 13 L CB 0.972 42.856 42.059 -0.292 0.000 1.125 13 L HN 0.132 nan 8.230 nan 0.000 0.452 14 R N 2.394 122.517 120.500 -0.628 0.000 2.480 14 R HA 0.563 4.903 4.340 -0.000 0.000 0.306 14 R C -1.511 174.397 176.300 -0.653 0.000 0.958 14 R CA -0.414 55.425 56.100 -0.436 0.000 0.861 14 R CB 1.592 31.762 30.300 -0.218 0.000 1.171 14 R HN 0.270 nan 8.270 nan 0.000 0.445 15 F N 0.191 120.122 119.950 -0.033 0.000 2.508 15 F HA 0.569 5.096 4.527 0.000 0.000 0.325 15 F C 1.019 176.798 175.800 -0.035 0.000 1.090 15 F CA -0.942 57.033 58.000 -0.042 0.000 0.945 15 F CB 2.118 41.086 39.000 -0.054 0.000 1.156 15 F HN 0.519 nan 8.300 nan 0.000 0.463 16 G N 2.668 111.554 108.800 0.143 0.000 2.343 16 G HA2 0.673 4.633 3.960 -0.000 0.000 0.319 16 G HA3 0.673 4.633 3.960 -0.000 0.000 0.319 16 G C -1.074 173.871 174.900 0.075 0.000 1.126 16 G CA -0.508 44.640 45.100 0.079 0.000 0.889 16 G HN 0.579 nan 8.290 nan 0.000 0.457 17 I N 1.994 122.592 120.570 0.047 0.000 2.406 17 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 17 I C -0.560 175.565 176.117 0.013 0.000 0.999 17 I CA -0.941 60.371 61.300 0.019 0.000 1.124 17 I CB 2.383 40.386 38.000 0.006 0.000 1.289 17 I HN 0.051 nan 8.210 nan 0.000 0.441 18 V N 5.713 125.630 119.914 0.005 0.000 2.357 18 V HA 0.696 4.816 4.120 -0.000 0.000 0.284 18 V C 0.099 176.195 176.094 0.003 0.000 1.018 18 V CA -0.436 61.867 62.300 0.005 0.000 0.841 18 V CB 1.377 33.200 31.823 0.000 0.000 0.991 18 V HN 0.814 nan 8.190 nan 0.000 0.437 19 A N 3.909 126.738 122.820 0.014 0.000 2.343 19 A HA 0.828 5.148 4.320 -0.000 0.000 0.308 19 A C 0.117 177.726 177.584 0.041 0.000 1.092 19 A CA -0.527 51.523 52.037 0.021 0.000 0.751 19 A CB 1.447 20.462 19.000 0.025 0.000 1.203 19 A HN 0.880 nan 8.150 nan 0.000 0.452 20 S N 1.859 117.592 115.700 0.054 0.000 2.632 20 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 20 S C 0.690 175.363 174.600 0.121 0.000 1.260 20 S CA -0.713 57.541 58.200 0.091 0.000 1.010 20 S CB 1.261 64.524 63.200 0.104 0.000 0.965 20 S HN 0.706 nan 8.310 nan 0.000 0.534 21 R N -0.765 119.822 120.500 0.144 0.000 2.223 21 R HA 0.238 4.578 4.340 -0.000 0.000 0.198 21 R C -0.086 176.332 176.300 0.197 0.000 0.984 21 R CA -0.104 56.080 56.100 0.140 0.000 1.018 21 R CB -0.049 30.295 30.300 0.073 0.000 0.945 21 R HN 0.617 nan 8.270 nan 0.000 0.479 22 F N 3.119 123.126 119.950 0.095 0.000 2.572 22 F HA -0.075 4.452 4.527 -0.000 0.000 0.370 22 F C 0.487 176.346 175.800 0.099 0.000 1.103 22 F CA 0.490 58.552 58.000 0.102 0.000 1.286 22 F CB 0.401 39.458 39.000 0.094 0.000 1.105 22 F HN 0.168 nan 8.300 nan 0.000 0.583 23 N N 3.380 122.156 118.700 0.128 0.000 2.740 23 N HA -0.298 4.442 4.740 -0.000 0.000 0.248 23 N C 1.182 176.720 175.510 0.047 0.000 1.062 23 N CA 1.152 54.266 53.050 0.107 0.000 0.704 23 N CB -1.487 37.134 38.487 0.223 0.000 0.968 23 N HN 0.856 nan 8.380 nan 0.000 0.547 24 H N -1.119 117.958 119.070 0.012 0.000 2.457 24 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 24 H C 1.677 177.012 175.328 0.012 0.000 1.092 24 H CA 1.489 57.546 56.048 0.016 0.000 1.309 24 H CB -0.135 29.626 29.762 -0.002 0.000 1.382 24 H HN 0.375 nan 8.280 nan 0.000 0.535 25 A N 1.460 123.851 122.820 -0.715 0.000 2.019 25 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 25 A C 2.681 180.160 177.584 -0.175 0.000 1.164 25 A CA 1.054 52.800 52.037 -0.486 0.000 0.644 25 A CB -0.485 18.269 19.000 -0.410 0.000 0.805 25 A HN 0.423 nan 8.150 nan 0.000 0.449 26 L N -1.519 119.640 121.223 -0.106 0.000 2.269 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.200 26 L C 2.388 179.258 176.870 0.001 0.000 1.069 26 L CA 0.377 55.197 54.840 -0.033 0.000 0.804 26 L CB -0.536 41.518 42.059 -0.009 0.000 0.987 26 L HN 0.153 nan 8.230 nan 0.000 0.468 27 V N 0.400 120.329 119.914 0.025 0.000 2.324 27 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 27 V C 2.057 178.179 176.094 0.047 0.000 1.060 27 V CA 2.041 64.368 62.300 0.045 0.000 1.042 27 V CB -0.590 31.281 31.823 0.080 0.000 0.650 27 V HN 0.436 nan 8.190 nan 0.000 0.450 28 D N -0.269 120.166 120.400 0.059 0.000 2.182 28 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 28 D C 2.371 178.697 176.300 0.042 0.000 0.986 28 D CA 0.900 54.938 54.000 0.063 0.000 0.847 28 D CB -0.263 40.593 40.800 0.094 0.000 0.942 28 D HN 0.361 nan 8.370 nan 0.000 0.467 29 R N 0.227 120.744 120.500 0.028 0.000 2.090 29 R HA 0.043 4.383 4.340 -0.000 0.000 0.228 29 R C 2.552 178.877 176.300 0.041 0.000 1.110 29 R CA 0.235 56.352 56.100 0.029 0.000 0.973 29 R CB -0.837 29.472 30.300 0.015 0.000 0.869 29 R HN 0.318 nan 8.270 nan 0.000 0.440 30 L N 0.415 121.659 121.223 0.035 0.000 2.046 30 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 30 L C 2.484 179.376 176.870 0.036 0.000 1.077 30 L CA 0.981 55.843 54.840 0.037 0.000 0.747 30 L CB -0.695 41.373 42.059 0.015 0.000 0.896 30 L HN -0.097 nan 8.230 nan 0.000 0.432 31 V N 0.037 119.969 119.914 0.030 0.000 2.343 31 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 31 V C 2.388 178.500 176.094 0.031 0.000 1.051 31 V CA 1.773 64.087 62.300 0.023 0.000 1.036 31 V CB -0.510 31.330 31.823 0.027 0.000 0.654 31 V HN 0.443 nan 8.190 nan 0.000 0.451 32 E N 0.430 120.658 120.200 0.046 0.000 2.070 32 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 32 E C 2.320 178.977 176.600 0.094 0.000 1.004 32 E CA 1.484 57.919 56.400 0.059 0.000 0.805 32 E CB -0.580 29.154 29.700 0.057 0.000 0.744 32 E HN 0.646 nan 8.360 nan 0.000 0.451 33 G N 0.843 109.721 108.800 0.130 0.000 2.418 33 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 33 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 33 G C 1.674 176.676 174.900 0.169 0.000 1.158 33 G CA 0.845 46.109 45.100 0.274 0.000 0.771 33 G HN 0.358 nan 8.290 nan 0.000 0.545 34 A N 0.829 123.665 122.820 0.027 0.000 1.877 34 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 34 A C 2.408 179.895 177.584 -0.163 0.000 1.186 34 A CA 1.331 53.295 52.037 -0.121 0.000 0.620 34 A CB -0.375 18.564 19.000 -0.102 0.000 0.822 34 A HN 0.369 nan 8.150 nan 0.000 0.443 35 I N -0.351 120.178 120.570 -0.068 0.000 2.226 35 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 35 I C 2.310 178.401 176.117 -0.044 0.000 1.100 35 I CA 1.860 63.126 61.300 -0.057 0.000 1.374 35 I CB -0.443 37.552 38.000 -0.008 0.000 1.057 35 I HN 0.403 nan 8.210 nan 0.000 0.413 36 D N 0.335 120.746 120.400 0.020 0.000 2.123 36 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 36 D C 2.318 178.636 176.300 0.029 0.000 0.992 36 D CA 1.325 55.374 54.000 0.082 0.000 0.833 36 D CB -0.169 40.756 40.800 0.209 0.000 0.954 36 D HN 0.387 nan 8.370 nan 0.000 0.455 37 C N -0.318 118.856 119.300 -0.209 0.000 2.413 37 C HA -0.087 4.373 4.460 -0.000 0.000 0.276 37 C C 2.759 177.602 174.990 -0.245 0.000 1.236 37 C CA 0.601 59.280 59.018 -0.565 0.000 1.735 37 C CB -1.399 25.507 27.740 -1.389 0.000 2.031 37 C HN 0.432 nan 8.230 nan 0.000 0.474 38 I N 0.315 120.705 120.570 -0.299 0.000 2.142 38 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 38 I C 2.538 178.628 176.117 -0.045 0.000 1.078 38 I CA 1.696 62.848 61.300 -0.247 0.000 1.343 38 I CB -0.537 37.265 38.000 -0.329 0.000 1.046 38 I HN 0.192 nan 8.210 nan 0.000 0.405 39 V N 0.722 120.623 119.914 -0.022 0.000 2.295 39 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 39 V C 2.398 178.509 176.094 0.027 0.000 1.049 39 V CA 1.826 64.138 62.300 0.020 0.000 1.024 39 V CB -0.700 31.136 31.823 0.021 0.000 0.648 39 V HN 0.363 nan 8.190 nan 0.000 0.447 40 R N -1.065 119.450 120.500 0.025 0.000 2.307 40 R HA -0.024 4.316 4.340 -0.000 0.000 0.199 40 R C 1.644 177.879 176.300 -0.108 0.000 1.000 40 R CA 0.548 56.639 56.100 -0.016 0.000 1.023 40 R CB -0.190 30.114 30.300 0.006 0.000 0.908 40 R HN 0.622 nan 8.270 nan 0.000 0.473 41 H N -1.050 118.000 119.070 -0.034 0.000 2.533 41 H HA 0.145 4.701 4.556 -0.000 0.000 0.271 41 H C 1.173 176.501 175.328 0.001 0.000 1.000 41 H CA 0.758 56.789 56.048 -0.029 0.000 1.149 41 H CB 0.795 30.506 29.762 -0.085 0.000 1.375 41 H HN 0.422 nan 8.280 nan 0.000 0.582 42 G N -0.504 108.344 108.800 0.080 0.000 2.179 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G C 0.786 175.736 174.900 0.083 0.000 0.990 42 G CA -0.131 45.010 45.100 0.068 0.000 0.646 42 G HN 0.705 nan 8.290 nan 0.000 0.517 43 G N -0.078 108.788 108.800 0.109 0.000 2.503 43 G HA2 0.544 4.504 3.960 -0.000 0.000 0.257 43 G HA3 0.544 4.504 3.960 -0.000 0.000 0.257 43 G C 0.212 175.169 174.900 0.096 0.000 1.214 43 G CA -0.493 44.692 45.100 0.141 0.000 0.839 43 G HN 0.498 nan 8.290 nan 0.000 0.559 44 R N 0.568 121.122 120.500 0.089 0.000 2.404 44 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 44 R C 1.026 177.367 176.300 0.068 0.000 1.025 44 R CA -0.363 55.773 56.100 0.061 0.000 0.991 44 R CB 1.440 31.765 30.300 0.043 0.000 1.053 44 R HN 0.795 nan 8.270 nan 0.000 0.479 45 E N 1.382 121.612 120.200 0.050 0.000 2.204 45 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 45 E C 0.601 177.227 176.600 0.044 0.000 0.989 45 E CA 1.385 57.812 56.400 0.046 0.000 0.824 45 E CB -0.014 29.705 29.700 0.032 0.000 0.756 45 E HN 0.597 nan 8.360 nan 0.000 0.477 46 E N 0.673 120.896 120.200 0.037 0.000 2.268 46 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 46 E C 0.740 177.360 176.600 0.032 0.000 0.995 46 E CA 1.223 57.641 56.400 0.029 0.000 0.836 46 E CB -0.051 29.661 29.700 0.021 0.000 0.763 46 E HN 0.311 nan 8.360 nan 0.000 0.491 47 D N -0.245 120.182 120.400 0.045 0.000 2.325 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 47 D C -0.119 176.225 176.300 0.073 0.000 1.096 47 D CA 0.159 54.183 54.000 0.040 0.000 0.844 47 D CB 0.263 41.082 40.800 0.031 0.000 0.925 47 D HN 0.188 nan 8.370 nan 0.000 0.513 48 I N 0.646 121.268 120.570 0.087 0.000 2.359 48 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 48 I C 0.116 176.270 176.117 0.061 0.000 0.987 48 I CA -0.166 61.197 61.300 0.104 0.000 1.225 48 I CB 1.758 39.812 38.000 0.089 0.000 1.366 48 I HN -0.354 nan 8.210 nan 0.000 0.466 49 T N 7.281 121.870 114.554 0.058 0.000 2.770 49 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 49 T C -0.546 174.175 174.700 0.035 0.000 0.988 49 T CA -0.358 61.764 62.100 0.036 0.000 0.957 49 T CB 1.136 70.018 68.868 0.024 0.000 0.930 49 T HN 0.211 nan 8.240 nan 0.000 0.443 50 L N 5.705 126.944 121.223 0.027 0.000 2.287 50 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 50 L C -1.002 175.879 176.870 0.019 0.000 1.022 50 L CA -0.433 54.420 54.840 0.023 0.000 0.814 50 L CB 1.096 43.167 42.059 0.021 0.000 1.217 50 L HN 0.402 nan 8.230 nan 0.000 0.420 51 V N 6.052 125.977 119.914 0.018 0.000 2.448 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 51 V C 0.034 176.139 176.094 0.019 0.000 1.025 51 V CA -0.672 61.638 62.300 0.016 0.000 0.859 51 V CB 1.589 33.420 31.823 0.013 0.000 0.988 51 V HN 0.706 nan 8.190 nan 0.000 0.431 52 R N 3.130 123.643 120.500 0.022 0.000 2.428 52 R HA 0.811 5.151 4.340 -0.000 0.000 0.294 52 R C -0.703 175.617 176.300 0.034 0.000 1.000 52 R CA -0.548 55.569 56.100 0.028 0.000 0.960 52 R CB 2.041 32.356 30.300 0.025 0.000 1.076 52 R HN 0.652 nan 8.270 nan 0.000 0.475 53 V N -0.097 119.845 119.914 0.047 0.000 3.130 53 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 53 V C -2.476 173.670 176.094 0.087 0.000 1.158 53 V CA -2.258 60.078 62.300 0.060 0.000 1.029 53 V CB 2.350 34.206 31.823 0.055 0.000 1.057 53 V HN 0.455 nan 8.190 nan 0.000 0.436 54 P HA 0.153 nan 4.420 nan 0.000 0.214 54 P C 0.625 178.046 177.300 0.203 0.000 1.163 54 P CA 2.104 65.289 63.100 0.142 0.000 0.883 54 P CB 0.014 31.800 31.700 0.145 0.000 0.788 55 G N -2.946 105.969 108.800 0.192 0.000 2.725 55 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 55 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 55 G C 0.562 175.537 174.900 0.126 0.000 1.399 55 G CA -0.132 45.082 45.100 0.189 0.000 0.859 55 G HN -0.201 nan 8.290 nan 0.000 0.479 56 S N -0.602 115.139 115.700 0.067 0.000 2.400 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 56 S C 1.614 176.247 174.600 0.055 0.000 1.025 56 S CA 1.433 59.649 58.200 0.027 0.000 0.993 56 S CB -0.311 62.867 63.200 -0.035 0.000 0.808 56 S HN 0.590 nan 8.310 nan 0.000 0.478 57 W N 2.255 123.511 121.300 -0.072 0.000 2.325 57 W HA -0.198 4.462 4.660 -0.000 0.000 0.299 57 W C 1.074 177.581 176.519 -0.019 0.000 1.215 57 W CA 1.632 58.946 57.345 -0.052 0.000 1.244 57 W CB -0.175 29.257 29.460 -0.047 0.000 1.140 57 W HN 0.326 nan 8.180 nan 0.000 0.523 58 E N 0.099 120.354 120.200 0.092 0.000 2.489 58 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 58 E C 1.902 178.478 176.600 -0.039 0.000 1.057 58 E CA 0.372 56.785 56.400 0.020 0.000 0.866 58 E CB -0.398 29.377 29.700 0.125 0.000 0.916 58 E HN 0.307 nan 8.360 nan 0.000 0.500 59 I N 1.208 121.749 120.570 -0.048 0.000 2.179 59 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 59 I C -0.813 175.262 176.117 -0.070 0.000 1.088 59 I CA 1.062 62.337 61.300 -0.042 0.000 1.357 59 I CB -1.059 36.921 38.000 -0.032 0.000 1.051 59 I HN 0.120 nan 8.210 nan 0.000 0.409 60 P HA -0.176 nan 4.420 nan 0.000 0.214 60 P C 2.014 179.254 177.300 -0.100 0.000 1.163 60 P CA 1.201 64.228 63.100 -0.122 0.000 0.883 60 P CB 0.004 31.590 31.700 -0.190 0.000 0.788 61 V N -0.325 119.521 119.914 -0.114 0.000 2.407 61 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 61 V C 2.131 178.200 176.094 -0.040 0.000 1.055 61 V CA 2.361 64.618 62.300 -0.073 0.000 1.049 61 V CB -1.352 30.432 31.823 -0.064 0.000 0.662 61 V HN 0.049 nan 8.190 nan 0.000 0.455 62 A N -0.357 122.444 122.820 -0.032 0.000 1.897 62 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 62 A C 2.409 179.983 177.584 -0.017 0.000 1.181 62 A CA 1.796 53.824 52.037 -0.015 0.000 0.620 62 A CB -0.904 18.093 19.000 -0.004 0.000 0.821 62 A HN 0.756 nan 8.150 nan 0.000 0.443 63 A N -0.344 122.462 122.820 -0.025 0.000 1.972 63 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 63 A C 2.361 179.931 177.584 -0.024 0.000 1.169 63 A CA 1.851 53.875 52.037 -0.021 0.000 0.635 63 A CB -1.322 17.664 19.000 -0.023 0.000 0.810 63 A HN 0.715 nan 8.150 nan 0.000 0.446 64 G N -0.404 108.377 108.800 -0.031 0.000 2.442 64 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 64 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 64 G C 1.390 176.278 174.900 -0.021 0.000 1.141 64 G CA 1.036 46.118 45.100 -0.030 0.000 0.763 64 G HN 0.490 nan 8.290 nan 0.000 0.554 65 E N 0.325 120.514 120.200 -0.017 0.000 2.072 65 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 65 E C 2.699 179.293 176.600 -0.011 0.000 0.982 65 E CA 0.261 56.654 56.400 -0.012 0.000 0.803 65 E CB -0.330 29.365 29.700 -0.008 0.000 0.755 65 E HN 0.413 nan 8.360 nan 0.000 0.453 66 L N 0.400 121.617 121.223 -0.010 0.000 2.056 66 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 66 L C 2.416 179.277 176.870 -0.015 0.000 1.078 66 L CA 1.048 55.882 54.840 -0.009 0.000 0.749 66 L CB -0.454 41.602 42.059 -0.004 0.000 0.901 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 A N -0.199 122.611 122.820 -0.018 0.000 2.067 67 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 67 A C 2.251 179.823 177.584 -0.021 0.000 1.158 67 A CA 1.108 53.131 52.037 -0.023 0.000 0.661 67 A CB -0.427 18.557 19.000 -0.027 0.000 0.801 67 A HN 0.331 nan 8.150 nan 0.000 0.452 68 R N -0.068 120.422 120.500 -0.017 0.000 2.276 68 R HA 0.029 4.369 4.340 -0.000 0.000 0.203 68 R C -0.038 176.254 176.300 -0.014 0.000 1.017 68 R CA 0.363 56.455 56.100 -0.013 0.000 1.010 68 R CB -0.029 30.264 30.300 -0.012 0.000 0.900 68 R HN 0.394 nan 8.270 nan 0.000 0.469 69 K N 1.192 121.583 120.400 -0.016 0.000 2.379 69 K HA -0.050 4.270 4.320 -0.000 0.000 0.284 69 K C 0.724 177.311 176.600 -0.022 0.000 1.044 69 K CA 0.024 56.301 56.287 -0.017 0.000 0.974 69 K CB 1.014 33.504 32.500 -0.018 0.000 0.962 69 K HN 0.100 nan 8.250 nan 0.000 0.474 70 E N 2.396 122.585 120.200 -0.019 0.000 2.204 70 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 70 E C 0.431 177.013 176.600 -0.030 0.000 0.989 70 E CA 1.350 57.738 56.400 -0.019 0.000 0.824 70 E CB 0.266 29.957 29.700 -0.014 0.000 0.756 70 E HN 0.614 nan 8.360 nan 0.000 0.477 71 D N 0.073 120.453 120.400 -0.034 0.000 2.336 71 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 71 D C 0.162 176.422 176.300 -0.068 0.000 1.120 71 D CA -0.095 53.877 54.000 -0.046 0.000 0.839 71 D CB 0.019 40.798 40.800 -0.036 0.000 0.932 71 D HN 0.049 nan 8.370 nan 0.000 0.509 72 I N 1.533 122.062 120.570 -0.068 0.000 2.362 72 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 72 I C 0.501 176.546 176.117 -0.120 0.000 0.994 72 I CA -0.497 60.748 61.300 -0.093 0.000 1.158 72 I CB 1.912 39.880 38.000 -0.054 0.000 1.315 72 I HN -0.178 nan 8.210 nan 0.000 0.451 73 D N 4.773 125.047 120.400 -0.209 0.000 2.249 73 D HA 0.189 4.829 4.640 -0.000 0.000 0.205 73 D C 0.649 176.846 176.300 -0.171 0.000 0.962 73 D CA 0.756 54.632 54.000 -0.206 0.000 0.860 73 D CB 1.065 41.677 40.800 -0.312 0.000 0.955 73 D HN 0.608 nan 8.370 nan 0.000 0.505 74 A N -0.048 122.685 122.820 -0.144 0.000 2.605 74 A HA 0.526 4.846 4.320 -0.000 0.000 0.294 74 A C -1.391 176.224 177.584 0.052 0.000 1.062 74 A CA -0.586 51.428 52.037 -0.038 0.000 0.682 74 A CB 1.544 20.566 19.000 0.037 0.000 1.278 74 A HN -0.109 nan 8.150 nan 0.000 0.410 75 V N 1.527 121.457 119.914 0.027 0.000 2.555 75 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 75 V C -0.580 175.533 176.094 0.032 0.000 1.038 75 V CA -0.277 62.046 62.300 0.038 0.000 0.887 75 V CB 1.577 33.404 31.823 0.006 0.000 0.991 75 V HN 0.672 nan 8.190 nan 0.000 0.434 76 I N 3.696 124.282 120.570 0.027 0.000 2.362 76 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 76 I C 0.363 176.472 176.117 -0.014 0.000 0.994 76 I CA -0.432 60.864 61.300 -0.008 0.000 1.158 76 I CB 1.730 39.700 38.000 -0.049 0.000 1.315 76 I HN 0.676 nan 8.210 nan 0.000 0.451 77 A N 8.264 131.074 122.820 -0.017 0.000 2.260 77 A HA 0.787 5.107 4.320 -0.000 0.000 0.308 77 A C -0.439 177.092 177.584 -0.089 0.000 1.254 77 A CA -0.310 51.707 52.037 -0.034 0.000 0.874 77 A CB 0.204 19.205 19.000 0.001 0.000 1.153 77 A HN 0.690 nan 8.150 nan 0.000 0.527 78 I N 2.580 123.108 120.570 -0.071 0.000 2.447 78 I HA 0.660 4.830 4.170 -0.000 0.000 0.287 78 I C 0.490 176.572 176.117 -0.058 0.000 1.023 78 I CA -0.265 60.989 61.300 -0.078 0.000 1.083 78 I CB 2.249 40.225 38.000 -0.041 0.000 1.245 78 I HN 0.788 nan 8.210 nan 0.000 0.434 79 G N 4.473 113.223 108.800 -0.084 0.000 2.623 79 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 79 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 79 G C -1.980 172.900 174.900 -0.034 0.000 1.437 79 G CA -0.427 44.652 45.100 -0.036 0.000 0.798 79 G HN 0.253 nan 8.290 nan 0.000 0.488 80 V N 0.699 120.631 119.914 0.029 0.000 2.524 80 V HA 0.493 4.613 4.120 -0.000 0.000 0.297 80 V C -0.475 175.671 176.094 0.087 0.000 1.035 80 V CA -0.445 61.886 62.300 0.052 0.000 0.867 80 V CB 1.313 33.183 31.823 0.080 0.000 1.004 80 V HN 0.611 nan 8.190 nan 0.000 0.426 81 L N 6.134 127.400 121.223 0.071 0.000 2.296 81 L HA 0.654 4.994 4.340 -0.000 0.000 0.286 81 L C -0.683 176.395 176.870 0.346 0.000 1.023 81 L CA -0.247 54.667 54.840 0.123 0.000 0.812 81 L CB 1.739 43.740 42.059 -0.097 0.000 1.223 81 L HN 0.494 nan 8.230 nan 0.000 0.421 82 I N 3.340 124.118 120.570 0.346 0.000 2.498 82 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 82 I C 0.071 176.264 176.117 0.126 0.000 1.032 82 I CA -0.724 60.710 61.300 0.223 0.000 1.073 82 I CB 1.977 40.061 38.000 0.139 0.000 1.251 82 I HN 0.555 nan 8.210 nan 0.000 0.426 83 R N 3.610 123.888 120.500 -0.370 0.000 2.538 83 R HA 0.232 4.572 4.340 -0.000 0.000 0.282 83 R C 0.362 176.573 176.300 -0.149 0.000 1.009 83 R CA 0.306 56.050 56.100 -0.592 0.000 1.063 83 R CB 0.562 30.294 30.300 -0.947 0.000 0.945 83 R HN 0.903 nan 8.270 nan 0.000 0.414 84 G N 1.550 110.343 108.800 -0.011 0.000 2.641 84 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 84 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 84 G C 0.408 175.309 174.900 0.001 0.000 1.402 84 G CA 0.187 45.309 45.100 0.036 0.000 1.046 84 G HN 0.693 nan 8.290 nan 0.000 0.565 85 A N -1.297 121.536 122.820 0.022 0.000 2.016 85 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 85 A C 1.640 179.239 177.584 0.025 0.000 1.162 85 A CA 1.868 53.911 52.037 0.010 0.000 0.662 85 A CB -0.738 18.269 19.000 0.011 0.000 0.812 85 A HN 0.998 nan 8.150 nan 0.000 0.450 86 T N -4.240 110.349 114.554 0.059 0.000 2.937 86 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 86 T C -2.320 172.457 174.700 0.129 0.000 1.012 86 T CA -1.629 60.524 62.100 0.088 0.000 0.997 86 T CB 1.319 70.245 68.868 0.097 0.000 1.136 86 T HN -0.029 nan 8.240 nan 0.000 0.551 87 P HA 0.037 nan 4.420 nan 0.000 0.247 87 P C 1.129 178.551 177.300 0.203 0.000 1.225 87 P CA 0.381 63.552 63.100 0.119 0.000 0.768 87 P CB -0.516 31.247 31.700 0.105 0.000 1.020 88 H N -0.364 118.813 119.070 0.179 0.000 2.321 88 H HA -0.225 4.331 4.556 -0.000 0.000 0.295 88 H C 1.627 177.048 175.328 0.155 0.000 1.102 88 H CA 1.655 57.812 56.048 0.182 0.000 1.266 88 H CB -0.490 29.332 29.762 0.100 0.000 1.363 88 H HN 0.130 nan 8.280 nan 0.000 0.492 89 F N 2.005 121.931 119.950 -0.039 0.000 2.091 89 F HA -0.268 4.259 4.527 0.000 0.000 0.299 89 F C 2.271 177.989 175.800 -0.138 0.000 1.103 89 F CA 2.127 60.058 58.000 -0.114 0.000 1.228 89 F CB -0.368 38.603 39.000 -0.049 0.000 0.984 89 F HN 0.210 nan 8.300 nan 0.000 0.477 90 D N -0.556 119.871 120.400 0.046 0.000 2.104 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 90 D C 2.084 178.184 176.300 -0.333 0.000 0.994 90 D CA 2.003 55.876 54.000 -0.213 0.000 0.830 90 D CB -0.603 39.980 40.800 -0.361 0.000 0.959 90 D HN 0.391 nan 8.370 nan 0.000 0.452 91 Y N 1.092 121.390 120.300 -0.003 0.000 2.242 91 Y HA -0.036 4.514 4.550 -0.000 0.000 0.291 91 Y C 2.459 178.378 175.900 0.031 0.000 1.137 91 Y CA 0.275 58.386 58.100 0.019 0.000 1.181 91 Y CB -0.512 37.971 38.460 0.037 0.000 0.989 91 Y HN -0.025 nan 8.280 nan 0.000 0.527 92 I N -0.572 120.016 120.570 0.030 0.000 2.233 92 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 92 I C 2.589 178.659 176.117 -0.078 0.000 1.093 92 I CA 1.066 62.400 61.300 0.057 0.000 1.380 92 I CB -0.682 37.238 38.000 -0.134 0.000 1.067 92 I HN 0.143 nan 8.210 nan 0.000 0.413 93 A N 0.343 122.986 122.820 -0.294 0.000 1.908 93 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 93 A C 2.492 179.992 177.584 -0.140 0.000 1.181 93 A CA 2.370 54.218 52.037 -0.315 0.000 0.627 93 A CB -0.785 17.837 19.000 -0.629 0.000 0.818 93 A HN 0.396 nan 8.150 nan 0.000 0.445 94 S N -0.359 115.277 115.700 -0.106 0.000 2.368 94 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 94 S C 1.883 176.465 174.600 -0.030 0.000 1.030 94 S CA 1.372 59.544 58.200 -0.047 0.000 0.999 94 S CB -0.245 62.955 63.200 -0.001 0.000 0.844 94 S HN 0.595 nan 8.310 nan 0.000 0.459 95 E N 0.653 120.851 120.200 -0.003 0.000 2.158 95 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 95 E C 2.212 178.723 176.600 -0.149 0.000 0.982 95 E CA 0.362 56.720 56.400 -0.071 0.000 0.823 95 E CB -0.744 28.913 29.700 -0.072 0.000 0.766 95 E HN 0.342 nan 8.360 nan 0.000 0.468 96 V N 1.735 121.583 119.914 -0.110 0.000 2.307 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 96 V C 2.348 178.432 176.094 -0.016 0.000 1.045 96 V CA 2.557 64.805 62.300 -0.087 0.000 1.024 96 V CB -0.450 31.350 31.823 -0.037 0.000 0.651 96 V HN 0.356 nan 8.190 nan 0.000 0.449 97 S N -0.319 115.383 115.700 0.003 0.000 2.383 97 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 97 S C 2.104 176.627 174.600 -0.128 0.000 1.026 97 S CA 1.679 59.836 58.200 -0.073 0.000 0.981 97 S CB -0.586 62.494 63.200 -0.201 0.000 0.818 97 S HN 0.710 nan 8.310 nan 0.000 0.472 98 K N 1.719 122.057 120.400 -0.104 0.000 2.057 98 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 98 K C 2.302 178.846 176.600 -0.093 0.000 1.050 98 K CA 1.337 57.566 56.287 -0.096 0.000 0.935 98 K CB -0.963 31.493 32.500 -0.073 0.000 0.715 98 K HN 0.443 nan 8.250 nan 0.000 0.439 99 G N 1.625 110.361 108.800 -0.107 0.000 2.421 99 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 99 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 99 G C 1.538 176.389 174.900 -0.082 0.000 1.171 99 G CA 0.835 45.868 45.100 -0.111 0.000 0.775 99 G HN 0.223 nan 8.290 nan 0.000 0.543 100 L N 0.751 121.937 121.223 -0.063 0.000 2.012 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 100 L C 3.426 180.266 176.870 -0.050 0.000 1.073 100 L CA 1.219 56.039 54.840 -0.033 0.000 0.748 100 L CB -0.452 41.628 42.059 0.035 0.000 0.891 100 L HN 0.314 nan 8.230 nan 0.000 0.431 101 A N 0.100 122.872 122.820 -0.079 0.000 1.898 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 101 A C 2.030 179.577 177.584 -0.062 0.000 1.181 101 A CA 2.048 54.034 52.037 -0.084 0.000 0.620 101 A CB -0.816 18.116 19.000 -0.114 0.000 0.819 101 A HN 0.523 nan 8.150 nan 0.000 0.442 102 N N -0.209 118.454 118.700 -0.061 0.000 2.120 102 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 102 N C 1.669 177.155 175.510 -0.041 0.000 1.024 102 N CA 1.290 54.311 53.050 -0.049 0.000 0.852 102 N CB -0.291 38.165 38.487 -0.052 0.000 1.003 102 N HN 0.420 nan 8.380 nan 0.000 0.424 103 L N 0.257 121.452 121.223 -0.045 0.000 2.042 103 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 103 L C 2.638 179.488 176.870 -0.032 0.000 1.076 103 L CA 0.864 55.681 54.840 -0.038 0.000 0.749 103 L CB -0.518 41.516 42.059 -0.042 0.000 0.893 103 L HN 0.193 nan 8.230 nan 0.000 0.432 104 S N -0.006 115.672 115.700 -0.037 0.000 2.370 104 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 104 S C 1.959 176.549 174.600 -0.016 0.000 1.033 104 S CA 1.273 59.450 58.200 -0.038 0.000 1.011 104 S CB -0.171 62.998 63.200 -0.051 0.000 0.852 104 S HN 0.311 nan 8.310 nan 0.000 0.457 105 L N 0.877 122.092 121.223 -0.014 0.000 2.072 105 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 105 L C 2.761 179.633 176.870 0.003 0.000 1.079 105 L CA 1.688 56.529 54.840 0.001 0.000 0.752 105 L CB -0.646 41.408 42.059 -0.008 0.000 0.906 105 L HN 0.477 nan 8.230 nan 0.000 0.436 106 E N 1.022 121.217 120.200 -0.008 0.000 2.072 106 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 106 E C 2.049 178.649 176.600 -0.001 0.000 0.985 106 E CA 1.047 57.443 56.400 -0.007 0.000 0.801 106 E CB 0.045 29.736 29.700 -0.015 0.000 0.750 106 E HN 0.490 nan 8.360 nan 0.000 0.452 107 L N 0.219 121.442 121.223 -0.001 0.000 2.592 107 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 107 L C 0.316 177.202 176.870 0.028 0.000 1.127 107 L CA -0.073 54.770 54.840 0.005 0.000 0.884 107 L CB -0.054 42.001 42.059 -0.007 0.000 1.065 107 L HN 0.065 nan 8.230 nan 0.000 0.457 108 R N 0.934 121.462 120.500 0.046 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.053 176.343 176.300 0.161 0.000 0.949 108 R CA 0.660 56.831 56.100 0.117 0.000 0.645 108 R CB -1.599 28.763 30.300 0.104 0.000 1.065 108 R HN 0.304 nan 8.270 nan 0.000 0.452 109 K N 0.364 120.780 120.400 0.026 0.000 2.525 109 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 109 K C -2.823 173.633 176.600 -0.241 0.000 0.934 109 K CA -2.328 53.895 56.287 -0.106 0.000 0.802 109 K CB 2.238 34.703 32.500 -0.058 0.000 1.295 109 K HN -0.285 nan 8.250 nan 0.000 0.433 110 P HA 0.162 nan 4.420 nan 0.000 0.271 110 P C -0.979 176.223 177.300 -0.163 0.000 1.220 110 P CA 0.087 62.974 63.100 -0.354 0.000 0.768 110 P CB 0.405 31.839 31.700 -0.443 0.000 0.848 111 I N 2.389 122.897 120.570 -0.103 0.000 2.468 111 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 111 I C 0.525 176.638 176.117 -0.006 0.000 1.039 111 I CA -0.609 60.667 61.300 -0.040 0.000 1.074 111 I CB 2.097 40.081 38.000 -0.027 0.000 1.228 111 I HN 0.284 nan 8.210 nan 0.000 0.436 112 T N 1.876 116.439 114.554 0.016 0.000 2.927 112 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 112 T C -0.716 174.061 174.700 0.129 0.000 0.998 112 T CA -0.526 61.606 62.100 0.054 0.000 1.019 112 T CB 2.111 70.985 68.868 0.011 0.000 1.061 112 T HN 0.271 nan 8.240 nan 0.000 0.518 113 F N 1.410 121.338 119.950 -0.037 0.000 2.359 113 F HA 0.634 5.161 4.527 -0.000 0.000 0.369 113 F C 0.518 176.308 175.800 -0.016 0.000 1.084 113 F CA -1.205 56.777 58.000 -0.029 0.000 1.096 113 F CB 0.738 39.721 39.000 -0.028 0.000 1.335 113 F HN 0.850 nan 8.300 nan 0.000 0.457 114 G N 4.901 113.523 108.800 -0.297 0.000 4.098 114 G HA2 0.396 4.356 3.960 -0.000 0.000 0.300 114 G HA3 0.396 4.356 3.960 -0.000 0.000 0.300 114 G C -0.966 173.703 174.900 -0.385 0.000 1.187 114 G CA -0.151 44.790 45.100 -0.264 0.000 0.964 114 G HN 0.359 nan 8.290 nan 0.000 0.559 115 V N 1.871 121.310 119.914 -0.792 0.000 2.364 115 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 115 V C 0.321 176.144 176.094 -0.452 0.000 1.036 115 V CA -0.710 61.217 62.300 -0.623 0.000 0.880 115 V CB 1.325 32.707 31.823 -0.735 0.000 0.991 115 V HN 0.242 nan 8.190 nan 0.000 0.460 116 I N 4.853 125.307 120.570 -0.192 0.000 2.474 116 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 116 I C 0.567 176.687 176.117 0.004 0.000 1.048 116 I CA 0.272 61.536 61.300 -0.060 0.000 1.383 116 I CB 1.528 39.525 38.000 -0.005 0.000 1.412 116 I HN 0.740 nan 8.210 nan 0.000 0.531 117 T N 3.333 117.942 114.554 0.092 0.000 3.150 117 T HA 0.726 5.076 4.350 -0.000 0.000 0.383 117 T C -0.436 174.482 174.700 0.363 0.000 1.313 117 T CA -0.748 61.483 62.100 0.219 0.000 1.235 117 T CB 0.891 69.841 68.868 0.137 0.000 1.088 117 T HN 0.588 nan 8.240 nan 0.000 0.556 118 A N 2.021 125.046 122.820 0.342 0.000 2.324 118 A HA 0.645 4.965 4.320 -0.000 0.000 0.330 118 A C 0.794 178.354 177.584 -0.040 0.000 1.165 118 A CA -0.740 51.381 52.037 0.140 0.000 0.813 118 A CB 0.786 19.832 19.000 0.078 0.000 1.197 118 A HN 0.622 nan 8.150 nan 0.000 0.484 119 D N 0.498 120.828 120.400 -0.116 0.000 2.183 119 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 119 D C 0.998 177.193 176.300 -0.174 0.000 0.969 119 D CA 2.140 55.992 54.000 -0.246 0.000 0.842 119 D CB 0.167 40.872 40.800 -0.158 0.000 0.957 119 D HN 0.738 nan 8.370 nan 0.000 0.484 120 T N -2.510 111.989 114.554 -0.092 0.000 2.901 120 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 120 T C 0.845 175.526 174.700 -0.031 0.000 1.084 120 T CA -0.871 61.191 62.100 -0.063 0.000 1.008 120 T CB 1.996 70.830 68.868 -0.056 0.000 1.170 120 T HN -0.158 nan 8.240 nan 0.000 0.509 121 L N 0.832 122.043 121.223 -0.020 0.000 2.083 121 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 121 L C 2.521 179.379 176.870 -0.019 0.000 1.083 121 L CA 2.184 57.020 54.840 -0.006 0.000 0.752 121 L CB -0.935 41.122 42.059 -0.003 0.000 0.899 121 L HN 0.985 nan 8.230 nan 0.000 0.433 122 E N -0.875 119.306 120.200 -0.032 0.000 2.085 122 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 122 E C 2.156 178.719 176.600 -0.061 0.000 0.994 122 E CA 1.639 58.012 56.400 -0.045 0.000 0.801 122 E CB -0.157 29.513 29.700 -0.051 0.000 0.743 122 E HN 0.701 nan 8.360 nan 0.000 0.453 123 Q N -0.279 119.485 119.800 -0.060 0.000 2.124 123 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 123 Q C 2.137 178.113 176.000 -0.039 0.000 0.977 123 Q CA 1.338 57.099 55.803 -0.071 0.000 0.850 123 Q CB -0.109 28.600 28.738 -0.047 0.000 0.901 123 Q HN 0.370 nan 8.270 nan 0.000 0.429 124 A N 0.778 123.591 122.820 -0.012 0.000 1.873 124 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 124 A C 2.016 179.598 177.584 -0.004 0.000 1.186 124 A CA 1.130 53.172 52.037 0.009 0.000 0.616 124 A CB -0.611 18.407 19.000 0.030 0.000 0.823 124 A HN 0.311 nan 8.150 nan 0.000 0.442 125 I N -0.307 120.253 120.570 -0.017 0.000 2.208 125 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 125 I C 2.441 178.544 176.117 -0.023 0.000 1.097 125 I CA 1.698 62.986 61.300 -0.021 0.000 1.363 125 I CB -0.509 37.475 38.000 -0.027 0.000 1.051 125 I HN 0.418 nan 8.210 nan 0.000 0.413 126 E N 0.612 120.783 120.200 -0.048 0.000 2.118 126 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 126 E C 1.990 178.599 176.600 0.015 0.000 0.992 126 E CA 1.129 57.494 56.400 -0.059 0.000 0.804 126 E CB -0.048 29.520 29.700 -0.219 0.000 0.741 126 E HN 0.476 nan 8.360 nan 0.000 0.458 127 R N -0.564 119.947 120.500 0.019 0.000 2.334 127 R HA 0.228 4.568 4.340 -0.000 0.000 0.216 127 R C 0.421 176.742 176.300 0.035 0.000 0.905 127 R CA 0.209 56.341 56.100 0.053 0.000 1.064 127 R CB 0.884 31.216 30.300 0.054 0.000 1.046 127 R HN -0.078 nan 8.270 nan 0.000 0.508 128 A N 0.594 123.426 122.820 0.019 0.000 3.106 128 A HA 0.501 4.821 4.320 -0.000 0.000 0.306 128 A C 0.787 178.377 177.584 0.011 0.000 1.192 128 A CA 0.006 52.052 52.037 0.016 0.000 0.994 128 A CB -0.013 18.992 19.000 0.008 0.000 1.107 128 A HN 0.309 nan 8.150 nan 0.000 0.585 129 G N -0.387 108.419 108.800 0.010 0.000 2.148 129 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 129 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 129 G C 0.540 175.433 174.900 -0.013 0.000 0.993 129 G CA 0.877 45.973 45.100 -0.007 0.000 0.661 129 G HN 1.518 nan 8.290 nan 0.000 0.518 130 T N -2.256 112.298 114.554 -0.000 0.000 2.482 130 T HA 0.534 4.884 4.350 -0.000 0.000 0.211 130 T C 1.801 176.516 174.700 0.026 0.000 0.922 130 T CA 0.684 62.786 62.100 0.002 0.000 1.141 130 T CB 0.120 68.986 68.868 -0.003 0.000 2.503 130 T HN 0.329 nan 8.240 nan 0.000 0.487 131 K N 0.412 120.846 120.400 0.056 0.000 2.211 131 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 131 K C 1.459 178.195 176.600 0.226 0.000 1.050 131 K CA 1.322 57.679 56.287 0.118 0.000 0.945 131 K CB -0.453 32.129 32.500 0.136 0.000 0.732 131 K HN 0.629 nan 8.250 nan 0.000 0.451 132 H N 0.775 119.833 119.070 -0.021 0.000 2.524 132 H HA 0.194 4.750 4.556 -0.000 0.000 0.299 132 H C 0.585 175.902 175.328 -0.019 0.000 1.074 132 H CA -0.307 55.732 56.048 -0.014 0.000 1.115 132 H CB 0.443 30.204 29.762 -0.002 0.000 1.522 132 H HN 0.488 nan 8.280 nan 0.000 0.543 133 G N 1.908 110.736 108.800 0.048 0.000 2.584 133 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.229 133 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.229 133 G C -0.532 174.374 174.900 0.010 0.000 1.320 133 G CA -0.426 44.666 45.100 -0.013 0.000 0.891 133 G HN 0.449 nan 8.290 nan 0.000 0.573 134 N N 0.262 118.972 118.700 0.017 0.000 2.504 134 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 134 N C 1.036 176.613 175.510 0.111 0.000 1.052 134 N CA -0.705 52.381 53.050 0.060 0.000 0.887 134 N CB 1.354 39.880 38.487 0.065 0.000 1.323 134 N HN 0.426 nan 8.380 nan 0.000 0.509 135 K N 1.933 122.376 120.400 0.071 0.000 2.283 135 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 135 K C 1.588 178.216 176.600 0.047 0.000 1.048 135 K CA 0.816 57.134 56.287 0.053 0.000 0.948 135 K CB -0.281 32.220 32.500 0.000 0.000 0.742 135 K HN 0.689 nan 8.250 nan 0.000 0.458 136 G N -0.085 108.750 108.800 0.058 0.000 2.404 136 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 136 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 136 G C 1.504 176.443 174.900 0.064 0.000 1.174 136 G CA 0.348 45.470 45.100 0.037 0.000 0.780 136 G HN 0.342 nan 8.290 nan 0.000 0.537 137 W N 1.435 122.707 121.300 -0.046 0.000 2.338 137 W HA -0.057 4.603 4.660 0.000 0.000 0.304 137 W C 2.711 179.195 176.519 -0.057 0.000 1.212 137 W CA 1.752 59.069 57.345 -0.046 0.000 1.264 137 W CB 0.109 29.558 29.460 -0.018 0.000 1.142 137 W HN 0.340 nan 8.180 nan 0.000 0.512 138 E N -0.501 119.875 120.200 0.293 0.000 2.051 138 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 138 E C 2.260 178.868 176.600 0.015 0.000 0.991 138 E CA 1.439 57.943 56.400 0.173 0.000 0.799 138 E CB -0.623 29.169 29.700 0.153 0.000 0.748 138 E HN 0.287 nan 8.360 nan 0.000 0.449 139 A N 1.201 124.014 122.820 -0.011 0.000 1.969 139 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 139 A C 2.310 179.814 177.584 -0.134 0.000 1.169 139 A CA 1.446 53.453 52.037 -0.049 0.000 0.635 139 A CB -0.458 18.516 19.000 -0.043 0.000 0.810 139 A HN 0.285 nan 8.150 nan 0.000 0.445 140 A N -0.429 122.258 122.820 -0.220 0.000 1.873 140 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 140 A C 2.087 179.398 177.584 -0.454 0.000 1.186 140 A CA 1.588 53.388 52.037 -0.395 0.000 0.616 140 A CB -0.611 18.091 19.000 -0.498 0.000 0.823 140 A HN 0.573 nan 8.150 nan 0.000 0.442 141 L N -0.066 120.880 121.223 -0.462 0.000 2.083 141 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 141 L C 2.669 179.390 176.870 -0.247 0.000 1.083 141 L CA 2.398 56.960 54.840 -0.463 0.000 0.752 141 L CB -0.605 41.212 42.059 -0.404 0.000 0.899 141 L HN 0.387 nan 8.230 nan 0.000 0.433 142 S N -0.962 114.649 115.700 -0.149 0.000 2.368 142 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 142 S C 2.145 176.704 174.600 -0.068 0.000 1.030 142 S CA 1.258 59.412 58.200 -0.076 0.000 0.999 142 S CB -0.401 62.779 63.200 -0.032 0.000 0.844 142 S HN 0.609 nan 8.310 nan 0.000 0.459 143 A N 1.108 123.875 122.820 -0.089 0.000 1.930 143 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 143 A C 2.112 179.770 177.584 0.124 0.000 1.175 143 A CA 1.309 53.349 52.037 0.005 0.000 0.627 143 A CB -0.694 18.318 19.000 0.021 0.000 0.815 143 A HN 0.629 nan 8.150 nan 0.000 0.443 144 I N -0.632 119.937 120.570 -0.001 0.000 2.179 144 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 144 I C 2.572 178.721 176.117 0.053 0.000 1.088 144 I CA 1.880 63.231 61.300 0.086 0.000 1.357 144 I CB -0.277 37.633 38.000 -0.149 0.000 1.051 144 I HN 0.535 nan 8.210 nan 0.000 0.409 145 E N 0.693 120.885 120.200 -0.013 0.000 2.077 145 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 145 E C 2.360 178.988 176.600 0.047 0.000 0.989 145 E CA 1.251 57.660 56.400 0.014 0.000 0.800 145 E CB 0.119 29.818 29.700 -0.002 0.000 0.746 145 E HN 0.270 nan 8.360 nan 0.000 0.452 146 M N 0.299 119.911 119.600 0.020 0.000 2.132 146 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 146 M C 2.432 178.735 176.300 0.004 0.000 1.065 146 M CA 1.348 56.643 55.300 -0.009 0.000 1.122 146 M CB -1.036 31.486 32.600 -0.131 0.000 1.365 146 M HN 0.233 nan 8.290 nan 0.000 0.411 147 A N 0.918 123.741 122.820 0.005 0.000 1.877 147 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 147 A C 2.042 179.675 177.584 0.082 0.000 1.186 147 A CA 1.841 53.884 52.037 0.010 0.000 0.620 147 A CB -0.777 18.200 19.000 -0.038 0.000 0.822 147 A HN 0.466 nan 8.150 nan 0.000 0.443 148 N N -0.202 118.549 118.700 0.085 0.000 2.120 148 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 148 N C 1.665 177.255 175.510 0.135 0.000 1.024 148 N CA 1.585 54.690 53.050 0.092 0.000 0.852 148 N CB -0.605 37.929 38.487 0.077 0.000 1.003 148 N HN 0.454 nan 8.380 nan 0.000 0.424 149 L N 0.168 121.496 121.223 0.175 0.000 2.042 149 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 149 L C 1.752 178.772 176.870 0.250 0.000 1.076 149 L CA 1.585 56.557 54.840 0.220 0.000 0.749 149 L CB -0.838 41.374 42.059 0.255 0.000 0.893 149 L HN -0.048 nan 8.230 nan 0.000 0.432 150 F N 0.343 120.300 119.950 0.013 0.000 2.451 150 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 150 F C 2.292 178.093 175.800 0.002 0.000 1.101 150 F CA 0.920 58.916 58.000 -0.007 0.000 1.436 150 F CB -0.655 38.333 39.000 -0.020 0.000 1.074 150 F HN 0.148 nan 8.300 nan 0.000 0.553 151 K N -0.289 120.198 120.400 0.145 0.000 2.147 151 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 151 K C 2.055 178.689 176.600 0.057 0.000 1.049 151 K CA 1.752 58.087 56.287 0.079 0.000 0.936 151 K CB -0.185 32.354 32.500 0.065 0.000 0.722 151 K HN 0.289 nan 8.250 nan 0.000 0.446 152 S N -0.048 115.701 115.700 0.083 0.000 2.497 152 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 152 S C 1.726 176.362 174.600 0.059 0.000 1.037 152 S CA -0.150 58.125 58.200 0.126 0.000 0.920 152 S CB -0.029 63.313 63.200 0.237 0.000 0.800 152 S HN 0.079 nan 8.310 nan 0.000 0.505 153 L N 1.583 122.728 121.223 -0.129 0.000 2.131 153 L HA 0.401 4.741 4.340 -0.000 0.000 0.206 153 L C 1.042 177.621 176.870 -0.486 0.000 1.087 153 L CA 1.084 55.649 54.840 -0.459 0.000 0.767 153 L CB -0.501 41.178 42.059 -0.633 0.000 0.917 153 L HN 0.206 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.224 120.500 -0.460 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.881 56.100 -0.365 0.000 0.921 154 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535