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_C 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 Q N 4.356 124.154 119.800 -0.003 0.000 2.286 2 Q HA 0.611 4.951 4.340 -0.000 0.000 0.257 2 Q C -1.111 174.881 176.000 -0.014 0.000 0.941 2 Q CA 0.019 55.800 55.803 -0.037 0.000 0.912 2 Q CB 1.539 30.284 28.738 0.010 0.000 1.192 2 Q HN 0.565 nan 8.270 nan 0.000 0.410 3 I N 2.914 123.422 120.570 -0.104 0.000 2.447 3 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 3 I C -1.239 174.809 176.117 -0.115 0.000 1.023 3 I CA -0.842 60.438 61.300 -0.032 0.000 1.083 3 I CB 1.094 39.079 38.000 -0.025 0.000 1.245 3 I HN 0.537 nan 8.210 nan 0.000 0.434 4 Y N 4.776 125.077 120.300 0.000 0.000 2.364 4 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 4 Y C 0.047 175.957 175.900 0.016 0.000 0.975 4 Y CA -0.611 57.490 58.100 0.002 0.000 1.089 4 Y CB 1.795 40.249 38.460 -0.011 0.000 1.192 4 Y HN 0.546 nan 8.280 nan 0.000 0.454 5 E N 0.756 121.057 120.200 0.168 0.000 2.430 5 E HA 0.752 5.102 4.350 -0.000 0.000 0.279 5 E C -1.191 175.476 176.600 0.111 0.000 1.003 5 E CA -1.501 54.973 56.400 0.123 0.000 0.801 5 E CB 1.924 31.671 29.700 0.079 0.000 1.313 5 E HN 0.702 nan 8.360 nan 0.000 0.459 6 G N 1.196 110.054 108.800 0.098 0.000 2.379 6 G HA2 0.420 4.380 3.960 -0.000 0.000 0.327 6 G HA3 0.420 4.380 3.960 -0.000 0.000 0.327 6 G C -0.426 174.511 174.900 0.062 0.000 1.145 6 G CA -0.839 44.313 45.100 0.086 0.000 0.905 6 G HN 0.584 nan 8.290 nan 0.000 0.466 7 K N 0.895 121.329 120.400 0.058 0.000 2.118 7 K HA 0.367 4.687 4.320 -0.000 0.000 0.240 7 K C -0.005 176.622 176.600 0.046 0.000 1.035 7 K CA -0.702 55.616 56.287 0.052 0.000 0.899 7 K CB 1.069 33.600 32.500 0.052 0.000 1.085 7 K HN 0.318 nan 8.250 nan 0.000 0.498 8 L N 0.766 122.023 121.223 0.056 0.000 2.857 8 L HA 0.101 4.441 4.340 -0.000 0.000 0.249 8 L C 0.131 177.073 176.870 0.119 0.000 1.172 8 L CA -0.458 54.405 54.840 0.037 0.000 0.980 8 L CB 0.453 42.541 42.059 0.048 0.000 1.299 8 L HN 0.774 nan 8.230 nan 0.000 0.535 9 T N -2.339 112.282 114.554 0.113 0.000 2.845 9 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 9 T C 0.697 175.462 174.700 0.109 0.000 0.980 9 T CA -0.315 61.860 62.100 0.125 0.000 1.071 9 T CB 2.528 71.448 68.868 0.087 0.000 0.941 9 T HN 0.125 nan 8.240 nan 0.000 0.487 10 A N 1.670 124.569 122.820 0.132 0.000 2.465 10 A HA 0.320 4.640 4.320 -0.000 0.000 0.255 10 A C 0.662 178.320 177.584 0.125 0.000 1.274 10 A CA -0.513 51.619 52.037 0.157 0.000 0.920 10 A CB -0.489 18.634 19.000 0.205 0.000 1.033 10 A HN 0.946 nan 8.150 nan 0.000 0.516 11 E N 0.203 120.453 120.200 0.084 0.000 2.558 11 E HA 0.245 4.595 4.350 -0.000 0.000 0.255 11 E C 1.285 177.906 176.600 0.036 0.000 0.968 11 E CA 0.908 57.342 56.400 0.057 0.000 0.939 11 E CB -0.081 29.645 29.700 0.042 0.000 0.921 11 E HN 0.821 nan 8.360 nan 0.000 0.477 12 G N 3.790 112.604 108.800 0.024 0.000 2.184 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 12 G C 0.227 175.097 174.900 -0.051 0.000 0.975 12 G CA 0.356 45.452 45.100 -0.007 0.000 0.642 12 G HN 0.489 nan 8.290 nan 0.000 0.536 13 L N 0.135 121.323 121.223 -0.060 0.000 2.395 13 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 13 L C 0.898 177.537 176.870 -0.385 0.000 1.133 13 L CA -0.582 54.107 54.840 -0.250 0.000 0.812 13 L CB 0.951 42.857 42.059 -0.254 0.000 1.125 13 L HN 0.136 nan 8.230 nan 0.000 0.452 14 R N 2.629 122.772 120.500 -0.595 0.000 2.439 14 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 14 R C -1.488 174.413 176.300 -0.664 0.000 0.955 14 R CA -0.393 55.447 56.100 -0.434 0.000 0.853 14 R CB 1.500 31.671 30.300 -0.214 0.000 1.171 14 R HN 0.271 nan 8.270 nan 0.000 0.449 15 F N 0.203 120.134 119.950 -0.032 0.000 2.508 15 F HA 0.580 5.107 4.527 -0.000 0.000 0.325 15 F C 0.984 176.764 175.800 -0.034 0.000 1.090 15 F CA -0.968 57.008 58.000 -0.041 0.000 0.945 15 F CB 2.156 41.124 39.000 -0.053 0.000 1.156 15 F HN 0.523 nan 8.300 nan 0.000 0.463 16 G N 2.546 111.433 108.800 0.146 0.000 2.356 16 G HA2 0.692 4.652 3.960 -0.000 0.000 0.322 16 G HA3 0.692 4.652 3.960 -0.000 0.000 0.322 16 G C -1.132 173.814 174.900 0.076 0.000 1.125 16 G CA -0.534 44.614 45.100 0.080 0.000 0.885 16 G HN 0.582 nan 8.290 nan 0.000 0.467 17 I N 1.912 122.511 120.570 0.047 0.000 2.436 17 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 17 I C -0.613 175.513 176.117 0.014 0.000 1.010 17 I CA -0.943 60.369 61.300 0.021 0.000 1.098 17 I CB 2.424 40.429 38.000 0.008 0.000 1.266 17 I HN 0.056 nan 8.210 nan 0.000 0.434 18 V N 5.618 125.536 119.914 0.006 0.000 2.357 18 V HA 0.714 4.834 4.120 -0.000 0.000 0.284 18 V C 0.086 176.183 176.094 0.004 0.000 1.018 18 V CA -0.429 61.875 62.300 0.006 0.000 0.841 18 V CB 1.406 33.230 31.823 0.001 0.000 0.991 18 V HN 0.813 nan 8.190 nan 0.000 0.437 19 A N 3.861 126.691 122.820 0.015 0.000 2.343 19 A HA 0.824 5.144 4.320 -0.000 0.000 0.308 19 A C 0.083 177.692 177.584 0.042 0.000 1.092 19 A CA -0.538 51.513 52.037 0.022 0.000 0.751 19 A CB 1.480 20.495 19.000 0.025 0.000 1.203 19 A HN 0.878 nan 8.150 nan 0.000 0.452 20 S N 1.848 117.582 115.700 0.055 0.000 2.632 20 S HA 0.443 4.913 4.470 -0.000 0.000 0.271 20 S C 0.714 175.388 174.600 0.122 0.000 1.260 20 S CA -0.717 57.538 58.200 0.092 0.000 1.010 20 S CB 1.283 64.546 63.200 0.106 0.000 0.965 20 S HN 0.710 nan 8.310 nan 0.000 0.534 21 R N -0.648 119.938 120.500 0.144 0.000 2.223 21 R HA 0.223 4.563 4.340 -0.000 0.000 0.198 21 R C -0.038 176.380 176.300 0.196 0.000 0.984 21 R CA -0.077 56.107 56.100 0.140 0.000 1.018 21 R CB -0.079 30.266 30.300 0.074 0.000 0.945 21 R HN 0.618 nan 8.270 nan 0.000 0.479 22 F N 3.200 123.207 119.950 0.095 0.000 2.607 22 F HA -0.104 4.423 4.527 -0.000 0.000 0.374 22 F C 0.504 176.363 175.800 0.099 0.000 1.104 22 F CA 0.573 58.634 58.000 0.102 0.000 1.296 22 F CB 0.368 39.424 39.000 0.093 0.000 1.085 22 F HN 0.179 nan 8.300 nan 0.000 0.584 23 N N 3.328 122.094 118.700 0.110 0.000 2.740 23 N HA -0.297 4.443 4.740 -0.000 0.000 0.248 23 N C 1.151 176.685 175.510 0.040 0.000 1.062 23 N CA 1.152 54.261 53.050 0.097 0.000 0.704 23 N CB -1.442 37.178 38.487 0.222 0.000 0.968 23 N HN 0.848 nan 8.380 nan 0.000 0.547 24 H N -1.241 117.833 119.070 0.007 0.000 2.489 24 H HA 0.046 4.602 4.556 -0.000 0.000 0.293 24 H C 1.670 177.004 175.328 0.010 0.000 1.066 24 H CA 1.390 57.447 56.048 0.015 0.000 1.305 24 H CB -0.107 29.654 29.762 -0.002 0.000 1.386 24 H HN 0.368 nan 8.280 nan 0.000 0.551 25 A N 1.517 123.895 122.820 -0.736 0.000 2.067 25 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 25 A C 2.662 180.141 177.584 -0.175 0.000 1.158 25 A CA 0.962 52.701 52.037 -0.497 0.000 0.661 25 A CB -0.483 18.267 19.000 -0.417 0.000 0.801 25 A HN 0.415 nan 8.150 nan 0.000 0.452 26 L N -1.444 119.714 121.223 -0.108 0.000 2.200 26 L HA -0.013 4.327 4.340 -0.000 0.000 0.200 26 L C 2.393 179.263 176.870 0.000 0.000 1.072 26 L CA 0.408 55.228 54.840 -0.034 0.000 0.787 26 L CB -0.564 41.489 42.059 -0.010 0.000 0.957 26 L HN 0.156 nan 8.230 nan 0.000 0.459 27 V N 0.365 120.294 119.914 0.024 0.000 2.324 27 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 27 V C 2.070 178.192 176.094 0.046 0.000 1.060 27 V CA 2.012 64.339 62.300 0.045 0.000 1.042 27 V CB -0.590 31.281 31.823 0.079 0.000 0.650 27 V HN 0.436 nan 8.190 nan 0.000 0.450 28 D N -0.263 120.172 120.400 0.058 0.000 2.182 28 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 28 D C 2.381 178.706 176.300 0.042 0.000 0.986 28 D CA 0.899 54.937 54.000 0.063 0.000 0.847 28 D CB -0.262 40.594 40.800 0.093 0.000 0.942 28 D HN 0.354 nan 8.370 nan 0.000 0.467 29 R N 0.302 120.818 120.500 0.027 0.000 2.090 29 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 29 R C 2.582 178.906 176.300 0.041 0.000 1.110 29 R CA 0.256 56.373 56.100 0.028 0.000 0.973 29 R CB -0.927 29.382 30.300 0.015 0.000 0.869 29 R HN 0.317 nan 8.270 nan 0.000 0.440 30 L N 0.444 121.688 121.223 0.035 0.000 2.046 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 30 L C 2.490 179.382 176.870 0.037 0.000 1.077 30 L CA 1.026 55.888 54.840 0.037 0.000 0.747 30 L CB -0.708 41.360 42.059 0.015 0.000 0.896 30 L HN -0.090 nan 8.230 nan 0.000 0.432 31 V N -0.037 119.895 119.914 0.031 0.000 2.343 31 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 31 V C 2.383 178.496 176.094 0.031 0.000 1.051 31 V CA 1.735 64.049 62.300 0.023 0.000 1.036 31 V CB -0.490 31.349 31.823 0.027 0.000 0.654 31 V HN 0.442 nan 8.190 nan 0.000 0.451 32 E N 0.404 120.632 120.200 0.046 0.000 2.058 32 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 32 E C 2.324 178.981 176.600 0.095 0.000 0.997 32 E CA 1.422 57.857 56.400 0.059 0.000 0.801 32 E CB -0.546 29.188 29.700 0.057 0.000 0.746 32 E HN 0.645 nan 8.360 nan 0.000 0.450 33 G N 0.828 109.706 108.800 0.129 0.000 2.402 33 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 33 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 33 G C 1.664 176.665 174.900 0.167 0.000 1.162 33 G CA 0.796 46.058 45.100 0.271 0.000 0.777 33 G HN 0.352 nan 8.290 nan 0.000 0.539 34 A N 0.758 123.593 122.820 0.026 0.000 1.902 34 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 34 A C 2.397 179.885 177.584 -0.160 0.000 1.181 34 A CA 1.246 53.212 52.037 -0.119 0.000 0.623 34 A CB -0.336 18.604 19.000 -0.101 0.000 0.818 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 I N -0.401 120.130 120.570 -0.066 0.000 2.252 35 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 35 I C 2.299 178.391 176.117 -0.042 0.000 1.102 35 I CA 1.781 63.048 61.300 -0.055 0.000 1.385 35 I CB -0.405 37.590 38.000 -0.008 0.000 1.064 35 I HN 0.381 nan 8.210 nan 0.000 0.414 36 D N 0.370 120.782 120.400 0.020 0.000 2.123 36 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 36 D C 2.317 178.636 176.300 0.032 0.000 0.992 36 D CA 1.336 55.386 54.000 0.083 0.000 0.833 36 D CB -0.185 40.741 40.800 0.210 0.000 0.954 36 D HN 0.380 nan 8.370 nan 0.000 0.455 37 C N -0.323 118.860 119.300 -0.196 0.000 2.413 37 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 37 C C 2.782 177.628 174.990 -0.239 0.000 1.236 37 C CA 0.602 59.292 59.018 -0.546 0.000 1.735 37 C CB -1.407 25.505 27.740 -1.380 0.000 2.031 37 C HN 0.431 nan 8.230 nan 0.000 0.474 38 I N 0.366 120.756 120.570 -0.299 0.000 2.127 38 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 38 I C 2.538 178.628 176.117 -0.045 0.000 1.075 38 I CA 1.782 62.934 61.300 -0.246 0.000 1.334 38 I CB -0.545 37.258 38.000 -0.328 0.000 1.040 38 I HN 0.196 nan 8.210 nan 0.000 0.405 39 V N 0.669 120.569 119.914 -0.022 0.000 2.343 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 39 V C 2.400 178.510 176.094 0.026 0.000 1.051 39 V CA 1.822 64.134 62.300 0.019 0.000 1.036 39 V CB -0.697 31.138 31.823 0.020 0.000 0.654 39 V HN 0.362 nan 8.190 nan 0.000 0.451 40 R N -1.067 119.447 120.500 0.024 0.000 2.276 40 R HA -0.019 4.321 4.340 -0.000 0.000 0.203 40 R C 1.666 177.897 176.300 -0.115 0.000 1.017 40 R CA 0.540 56.629 56.100 -0.019 0.000 1.010 40 R CB -0.187 30.116 30.300 0.006 0.000 0.900 40 R HN 0.619 nan 8.270 nan 0.000 0.469 41 H N -1.002 118.048 119.070 -0.034 0.000 2.533 41 H HA 0.140 4.696 4.556 -0.000 0.000 0.271 41 H C 1.182 176.510 175.328 0.000 0.000 1.000 41 H CA 0.776 56.806 56.048 -0.030 0.000 1.149 41 H CB 0.755 30.463 29.762 -0.089 0.000 1.375 41 H HN 0.428 nan 8.280 nan 0.000 0.582 42 G N -0.519 108.328 108.800 0.079 0.000 2.179 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 42 G C 0.789 175.738 174.900 0.081 0.000 0.990 42 G CA -0.131 45.009 45.100 0.067 0.000 0.646 42 G HN 0.708 nan 8.290 nan 0.000 0.517 43 G N -0.096 108.768 108.800 0.107 0.000 2.503 43 G HA2 0.541 4.501 3.960 -0.000 0.000 0.257 43 G HA3 0.541 4.501 3.960 -0.000 0.000 0.257 43 G C 0.211 175.168 174.900 0.094 0.000 1.214 43 G CA -0.470 44.714 45.100 0.139 0.000 0.839 43 G HN 0.495 nan 8.290 nan 0.000 0.559 44 R N 0.465 121.017 120.500 0.087 0.000 2.459 44 R HA 0.183 4.523 4.340 -0.000 0.000 0.281 44 R C 1.139 177.479 176.300 0.067 0.000 1.050 44 R CA -0.304 55.833 56.100 0.061 0.000 1.055 44 R CB 1.387 31.713 30.300 0.044 0.000 1.045 44 R HN 0.809 nan 8.270 nan 0.000 0.495 45 E N 1.328 121.557 120.200 0.048 0.000 2.204 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 45 E C 0.624 177.251 176.600 0.044 0.000 0.989 45 E CA 1.409 57.836 56.400 0.044 0.000 0.824 45 E CB -0.015 29.703 29.700 0.031 0.000 0.756 45 E HN 0.590 nan 8.360 nan 0.000 0.477 46 E N 0.700 120.922 120.200 0.037 0.000 2.265 46 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 46 E C 0.806 177.426 176.600 0.032 0.000 0.996 46 E CA 1.241 57.658 56.400 0.029 0.000 0.832 46 E CB -0.059 29.654 29.700 0.022 0.000 0.756 46 E HN 0.313 nan 8.360 nan 0.000 0.491 47 D N -0.238 120.189 120.400 0.045 0.000 2.328 47 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 47 D C -0.073 176.271 176.300 0.073 0.000 1.066 47 D CA 0.189 54.214 54.000 0.040 0.000 0.861 47 D CB 0.229 41.049 40.800 0.033 0.000 0.912 47 D HN 0.193 nan 8.370 nan 0.000 0.521 48 I N 0.630 121.253 120.570 0.088 0.000 2.353 48 I HA 0.133 4.303 4.170 -0.000 0.000 0.293 48 I C 0.166 176.320 176.117 0.061 0.000 0.992 48 I CA -0.122 61.241 61.300 0.105 0.000 1.268 48 I CB 1.685 39.738 38.000 0.089 0.000 1.387 48 I HN -0.351 nan 8.210 nan 0.000 0.478 49 T N 7.264 121.853 114.554 0.058 0.000 2.770 49 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 49 T C -0.572 174.149 174.700 0.035 0.000 0.988 49 T CA -0.366 61.756 62.100 0.036 0.000 0.957 49 T CB 1.192 70.075 68.868 0.024 0.000 0.930 49 T HN 0.219 nan 8.240 nan 0.000 0.443 50 L N 5.633 126.872 121.223 0.027 0.000 2.296 50 L HA 0.718 5.058 4.340 -0.000 0.000 0.286 50 L C -1.026 175.855 176.870 0.019 0.000 1.023 50 L CA -0.441 54.413 54.840 0.023 0.000 0.812 50 L CB 1.128 43.200 42.059 0.021 0.000 1.223 50 L HN 0.404 nan 8.230 nan 0.000 0.421 51 V N 6.011 125.936 119.914 0.018 0.000 2.448 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 51 V C 0.025 176.131 176.094 0.020 0.000 1.025 51 V CA -0.665 61.645 62.300 0.017 0.000 0.859 51 V CB 1.598 33.430 31.823 0.014 0.000 0.988 51 V HN 0.712 nan 8.190 nan 0.000 0.431 52 R N 3.073 123.586 120.500 0.022 0.000 2.474 52 R HA 0.821 5.161 4.340 -0.000 0.000 0.295 52 R C -0.733 175.588 176.300 0.035 0.000 0.980 52 R CA -0.563 55.554 56.100 0.028 0.000 0.934 52 R CB 2.100 32.415 30.300 0.025 0.000 1.101 52 R HN 0.655 nan 8.270 nan 0.000 0.469 53 V N -0.118 119.824 119.914 0.047 0.000 3.130 53 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 53 V C -2.487 173.659 176.094 0.088 0.000 1.158 53 V CA -2.234 60.102 62.300 0.061 0.000 1.029 53 V CB 2.370 34.227 31.823 0.057 0.000 1.057 53 V HN 0.457 nan 8.190 nan 0.000 0.436 54 P HA 0.168 nan 4.420 nan 0.000 0.214 54 P C 0.615 178.037 177.300 0.203 0.000 1.163 54 P CA 2.062 65.248 63.100 0.143 0.000 0.883 54 P CB 0.015 31.802 31.700 0.146 0.000 0.788 55 G N -2.903 106.011 108.800 0.191 0.000 2.725 55 G HA2 0.325 4.285 3.960 -0.000 0.000 0.288 55 G HA3 0.325 4.285 3.960 -0.000 0.000 0.288 55 G C 0.533 175.510 174.900 0.128 0.000 1.399 55 G CA -0.133 45.081 45.100 0.190 0.000 0.859 55 G HN -0.210 nan 8.290 nan 0.000 0.479 56 S N -0.590 115.151 115.700 0.069 0.000 2.400 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 56 S C 1.593 176.230 174.600 0.061 0.000 1.025 56 S CA 1.345 59.563 58.200 0.029 0.000 0.993 56 S CB -0.295 62.885 63.200 -0.034 0.000 0.808 56 S HN 0.589 nan 8.310 nan 0.000 0.478 57 W N 2.291 123.548 121.300 -0.071 0.000 2.325 57 W HA -0.182 4.478 4.660 -0.000 0.000 0.299 57 W C 0.949 177.456 176.519 -0.019 0.000 1.215 57 W CA 1.537 58.850 57.345 -0.052 0.000 1.244 57 W CB -0.142 29.289 29.460 -0.048 0.000 1.140 57 W HN 0.315 nan 8.180 nan 0.000 0.523 58 E N 0.135 120.393 120.200 0.097 0.000 2.489 58 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 58 E C 1.880 178.457 176.600 -0.037 0.000 1.057 58 E CA 0.305 56.718 56.400 0.021 0.000 0.866 58 E CB -0.387 29.388 29.700 0.126 0.000 0.916 58 E HN 0.305 nan 8.360 nan 0.000 0.500 59 I N 1.216 121.758 120.570 -0.047 0.000 2.179 59 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 59 I C -0.801 175.274 176.117 -0.070 0.000 1.088 59 I CA 1.072 62.347 61.300 -0.041 0.000 1.357 59 I CB -1.081 36.901 38.000 -0.031 0.000 1.051 59 I HN 0.116 nan 8.210 nan 0.000 0.409 60 P HA -0.180 nan 4.420 nan 0.000 0.214 60 P C 2.022 179.261 177.300 -0.101 0.000 1.163 60 P CA 1.222 64.249 63.100 -0.123 0.000 0.883 60 P CB 0.003 31.587 31.700 -0.194 0.000 0.788 61 V N -0.264 119.581 119.914 -0.115 0.000 2.407 61 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 61 V C 2.158 178.228 176.094 -0.041 0.000 1.055 61 V CA 2.413 64.669 62.300 -0.073 0.000 1.049 61 V CB -1.377 30.407 31.823 -0.065 0.000 0.662 61 V HN 0.055 nan 8.190 nan 0.000 0.455 62 A N -0.363 122.438 122.820 -0.032 0.000 1.898 62 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 62 A C 2.409 179.983 177.584 -0.017 0.000 1.181 62 A CA 1.897 53.925 52.037 -0.015 0.000 0.620 62 A CB -0.924 18.073 19.000 -0.004 0.000 0.819 62 A HN 0.771 nan 8.150 nan 0.000 0.442 63 A N -0.392 122.414 122.820 -0.024 0.000 1.972 63 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 63 A C 2.355 179.925 177.584 -0.024 0.000 1.169 63 A CA 1.848 53.873 52.037 -0.021 0.000 0.635 63 A CB -1.299 17.687 19.000 -0.023 0.000 0.810 63 A HN 0.713 nan 8.150 nan 0.000 0.446 64 G N -0.446 108.335 108.800 -0.031 0.000 2.422 64 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 64 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 64 G C 1.392 176.279 174.900 -0.021 0.000 1.146 64 G CA 1.008 46.090 45.100 -0.030 0.000 0.769 64 G HN 0.482 nan 8.290 nan 0.000 0.547 65 E N 0.371 120.560 120.200 -0.018 0.000 2.072 65 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 65 E C 2.702 179.296 176.600 -0.011 0.000 0.982 65 E CA 0.282 56.675 56.400 -0.012 0.000 0.803 65 E CB -0.351 29.345 29.700 -0.008 0.000 0.755 65 E HN 0.413 nan 8.360 nan 0.000 0.453 66 L N 0.402 121.619 121.223 -0.010 0.000 2.056 66 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 66 L C 2.424 179.285 176.870 -0.015 0.000 1.078 66 L CA 1.062 55.896 54.840 -0.009 0.000 0.749 66 L CB -0.458 41.599 42.059 -0.003 0.000 0.901 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 A N -0.185 122.624 122.820 -0.018 0.000 2.067 67 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 67 A C 2.265 179.836 177.584 -0.021 0.000 1.158 67 A CA 1.099 53.122 52.037 -0.024 0.000 0.661 67 A CB -0.420 18.564 19.000 -0.027 0.000 0.801 67 A HN 0.325 nan 8.150 nan 0.000 0.452 68 R N -0.051 120.439 120.500 -0.017 0.000 2.280 68 R HA 0.026 4.366 4.340 -0.000 0.000 0.207 68 R C -0.018 176.273 176.300 -0.014 0.000 1.043 68 R CA 0.383 56.475 56.100 -0.014 0.000 1.006 68 R CB -0.043 30.250 30.300 -0.012 0.000 0.885 68 R HN 0.391 nan 8.270 nan 0.000 0.467 69 K N 1.186 121.576 120.400 -0.016 0.000 2.379 69 K HA -0.054 4.266 4.320 -0.000 0.000 0.284 69 K C 0.716 177.303 176.600 -0.022 0.000 1.044 69 K CA 0.039 56.315 56.287 -0.017 0.000 0.974 69 K CB 0.991 33.480 32.500 -0.018 0.000 0.962 69 K HN 0.103 nan 8.250 nan 0.000 0.474 70 E N 2.342 122.531 120.200 -0.019 0.000 2.204 70 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 70 E C 0.419 177.001 176.600 -0.030 0.000 0.989 70 E CA 1.331 57.719 56.400 -0.020 0.000 0.824 70 E CB 0.266 29.957 29.700 -0.014 0.000 0.756 70 E HN 0.606 nan 8.360 nan 0.000 0.477 71 D N 0.064 120.444 120.400 -0.033 0.000 2.336 71 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 71 D C 0.129 176.389 176.300 -0.067 0.000 1.120 71 D CA -0.088 53.884 54.000 -0.046 0.000 0.839 71 D CB 0.016 40.794 40.800 -0.036 0.000 0.932 71 D HN 0.047 nan 8.370 nan 0.000 0.509 72 I N 1.496 122.026 120.570 -0.068 0.000 2.362 72 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 72 I C 0.474 176.519 176.117 -0.120 0.000 0.994 72 I CA -0.490 60.754 61.300 -0.093 0.000 1.158 72 I CB 1.930 39.897 38.000 -0.055 0.000 1.315 72 I HN -0.179 nan 8.210 nan 0.000 0.451 73 D N 4.798 125.072 120.400 -0.209 0.000 2.213 73 D HA 0.181 4.821 4.640 -0.000 0.000 0.205 73 D C 0.653 176.849 176.300 -0.172 0.000 0.961 73 D CA 0.777 54.653 54.000 -0.206 0.000 0.853 73 D CB 1.037 41.653 40.800 -0.307 0.000 0.967 73 D HN 0.608 nan 8.370 nan 0.000 0.496 74 A N -0.040 122.691 122.820 -0.148 0.000 2.605 74 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 74 A C -1.368 176.248 177.584 0.052 0.000 1.062 74 A CA -0.589 51.424 52.037 -0.040 0.000 0.682 74 A CB 1.547 20.568 19.000 0.035 0.000 1.278 74 A HN -0.110 nan 8.150 nan 0.000 0.410 75 V N 1.693 121.623 119.914 0.027 0.000 2.555 75 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 75 V C -0.547 175.567 176.094 0.033 0.000 1.038 75 V CA -0.281 62.042 62.300 0.039 0.000 0.887 75 V CB 1.578 33.405 31.823 0.006 0.000 0.991 75 V HN 0.675 nan 8.190 nan 0.000 0.434 76 I N 3.741 124.328 120.570 0.029 0.000 2.362 76 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 76 I C 0.362 176.472 176.117 -0.011 0.000 0.994 76 I CA -0.428 60.869 61.300 -0.005 0.000 1.158 76 I CB 1.711 39.683 38.000 -0.047 0.000 1.315 76 I HN 0.677 nan 8.210 nan 0.000 0.451 77 A N 8.252 131.064 122.820 -0.013 0.000 2.274 77 A HA 0.809 5.129 4.320 -0.000 0.000 0.309 77 A C -0.457 177.078 177.584 -0.081 0.000 1.226 77 A CA -0.315 51.705 52.037 -0.028 0.000 0.853 77 A CB 0.281 19.285 19.000 0.007 0.000 1.146 77 A HN 0.692 nan 8.150 nan 0.000 0.518 78 I N 2.377 122.907 120.570 -0.067 0.000 2.466 78 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 78 I C 0.452 176.535 176.117 -0.056 0.000 1.026 78 I CA -0.290 60.964 61.300 -0.076 0.000 1.078 78 I CB 2.352 40.329 38.000 -0.039 0.000 1.249 78 I HN 0.803 nan 8.210 nan 0.000 0.429 79 G N 4.389 113.141 108.800 -0.081 0.000 2.576 79 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 79 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 79 G C -2.019 172.860 174.900 -0.035 0.000 1.442 79 G CA -0.431 44.648 45.100 -0.034 0.000 0.792 79 G HN 0.263 nan 8.290 nan 0.000 0.491 80 V N 0.681 120.611 119.914 0.027 0.000 2.524 80 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 80 V C -0.502 175.641 176.094 0.083 0.000 1.035 80 V CA -0.447 61.883 62.300 0.049 0.000 0.867 80 V CB 1.333 33.202 31.823 0.078 0.000 1.004 80 V HN 0.611 nan 8.190 nan 0.000 0.426 81 L N 6.189 127.452 121.223 0.067 0.000 2.313 81 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 81 L C -0.685 176.394 176.870 0.348 0.000 1.013 81 L CA -0.233 54.678 54.840 0.118 0.000 0.816 81 L CB 1.742 43.739 42.059 -0.102 0.000 1.236 81 L HN 0.491 nan 8.230 nan 0.000 0.419 82 I N 3.342 124.119 120.570 0.346 0.000 2.465 82 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 82 I C 0.078 176.275 176.117 0.134 0.000 1.014 82 I CA -0.736 60.700 61.300 0.226 0.000 1.093 82 I CB 2.004 40.088 38.000 0.140 0.000 1.267 82 I HN 0.560 nan 8.210 nan 0.000 0.431 83 R N 3.599 123.886 120.500 -0.356 0.000 2.522 83 R HA 0.278 4.618 4.340 -0.000 0.000 0.284 83 R C 0.310 176.517 176.300 -0.154 0.000 1.032 83 R CA 0.234 55.973 56.100 -0.602 0.000 1.049 83 R CB 0.628 30.346 30.300 -0.970 0.000 0.956 83 R HN 0.901 nan 8.270 nan 0.000 0.422 84 G N 1.442 110.231 108.800 -0.019 0.000 2.641 84 G HA2 0.362 4.322 3.960 -0.000 0.000 0.239 84 G HA3 0.362 4.322 3.960 -0.000 0.000 0.239 84 G C 0.381 175.279 174.900 -0.003 0.000 1.402 84 G CA 0.156 45.275 45.100 0.032 0.000 1.046 84 G HN 0.694 nan 8.290 nan 0.000 0.565 85 A N -1.307 121.525 122.820 0.019 0.000 2.067 85 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 85 A C 1.600 179.198 177.584 0.023 0.000 1.156 85 A CA 1.853 53.895 52.037 0.008 0.000 0.683 85 A CB -0.715 18.291 19.000 0.010 0.000 0.808 85 A HN 1.020 nan 8.150 nan 0.000 0.455 86 T N -4.525 110.062 114.554 0.056 0.000 2.938 86 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 86 T C -2.407 172.369 174.700 0.127 0.000 1.028 86 T CA -1.644 60.508 62.100 0.086 0.000 1.005 86 T CB 1.454 70.378 68.868 0.093 0.000 1.157 86 T HN -0.043 nan 8.240 nan 0.000 0.550 87 P HA 0.052 nan 4.420 nan 0.000 0.247 87 P C 1.153 178.573 177.300 0.201 0.000 1.225 87 P CA 0.351 63.521 63.100 0.117 0.000 0.768 87 P CB -0.501 31.260 31.700 0.102 0.000 1.020 88 H N -0.311 118.869 119.070 0.182 0.000 2.325 88 H HA -0.235 4.321 4.556 -0.000 0.000 0.293 88 H C 1.634 177.056 175.328 0.156 0.000 1.106 88 H CA 1.743 57.901 56.048 0.183 0.000 1.247 88 H CB -0.501 29.321 29.762 0.099 0.000 1.359 88 H HN 0.134 nan 8.280 nan 0.000 0.488 89 F N 1.989 121.920 119.950 -0.031 0.000 2.091 89 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 89 F C 2.290 178.010 175.800 -0.134 0.000 1.103 89 F CA 2.132 60.065 58.000 -0.111 0.000 1.228 89 F CB -0.392 38.580 39.000 -0.047 0.000 0.984 89 F HN 0.206 nan 8.300 nan 0.000 0.477 90 D N -0.523 119.909 120.400 0.053 0.000 2.104 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 90 D C 2.085 178.189 176.300 -0.326 0.000 0.994 90 D CA 2.031 55.905 54.000 -0.211 0.000 0.830 90 D CB -0.619 39.962 40.800 -0.364 0.000 0.959 90 D HN 0.399 nan 8.370 nan 0.000 0.452 91 Y N 1.066 121.366 120.300 -0.001 0.000 2.242 91 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 91 Y C 2.478 178.399 175.900 0.035 0.000 1.137 91 Y CA 0.299 58.413 58.100 0.022 0.000 1.181 91 Y CB -0.497 37.986 38.460 0.038 0.000 0.989 91 Y HN -0.029 nan 8.280 nan 0.000 0.527 92 I N -0.585 120.008 120.570 0.038 0.000 2.233 92 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 92 I C 2.581 178.654 176.117 -0.073 0.000 1.093 92 I CA 1.050 62.386 61.300 0.060 0.000 1.380 92 I CB -0.666 37.252 38.000 -0.137 0.000 1.067 92 I HN 0.147 nan 8.210 nan 0.000 0.413 93 A N 0.414 123.064 122.820 -0.283 0.000 1.908 93 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 93 A C 2.499 180.004 177.584 -0.132 0.000 1.181 93 A CA 2.341 54.197 52.037 -0.302 0.000 0.627 93 A CB -0.770 17.864 19.000 -0.609 0.000 0.818 93 A HN 0.395 nan 8.150 nan 0.000 0.445 94 S N -0.275 115.366 115.700 -0.099 0.000 2.356 94 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 94 S C 1.900 176.484 174.600 -0.027 0.000 1.032 94 S CA 1.374 59.548 58.200 -0.044 0.000 1.005 94 S CB -0.266 62.935 63.200 0.001 0.000 0.867 94 S HN 0.592 nan 8.310 nan 0.000 0.449 95 E N 0.739 120.941 120.200 0.003 0.000 2.107 95 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 95 E C 2.254 178.768 176.600 -0.143 0.000 0.982 95 E CA 0.448 56.809 56.400 -0.064 0.000 0.809 95 E CB -0.833 28.830 29.700 -0.063 0.000 0.756 95 E HN 0.343 nan 8.360 nan 0.000 0.459 96 V N 1.767 121.616 119.914 -0.107 0.000 2.295 96 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 96 V C 2.392 178.478 176.094 -0.013 0.000 1.049 96 V CA 2.615 64.863 62.300 -0.086 0.000 1.024 96 V CB -0.496 31.306 31.823 -0.035 0.000 0.648 96 V HN 0.368 nan 8.190 nan 0.000 0.447 97 S N -0.279 115.427 115.700 0.011 0.000 2.368 97 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 97 S C 2.118 176.640 174.600 -0.129 0.000 1.029 97 S CA 1.770 59.928 58.200 -0.070 0.000 0.988 97 S CB -0.625 62.460 63.200 -0.192 0.000 0.838 97 S HN 0.716 nan 8.310 nan 0.000 0.462 98 K N 1.686 122.024 120.400 -0.104 0.000 2.057 98 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 98 K C 2.319 178.862 176.600 -0.094 0.000 1.049 98 K CA 1.358 57.587 56.287 -0.097 0.000 0.931 98 K CB -0.995 31.460 32.500 -0.074 0.000 0.714 98 K HN 0.449 nan 8.250 nan 0.000 0.440 99 G N 1.621 110.356 108.800 -0.108 0.000 2.421 99 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 99 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 99 G C 1.540 176.390 174.900 -0.084 0.000 1.171 99 G CA 0.862 45.894 45.100 -0.113 0.000 0.775 99 G HN 0.224 nan 8.290 nan 0.000 0.543 100 L N 0.716 121.901 121.223 -0.065 0.000 2.012 100 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 100 L C 3.440 180.278 176.870 -0.052 0.000 1.073 100 L CA 1.203 56.022 54.840 -0.035 0.000 0.748 100 L CB -0.483 41.596 42.059 0.032 0.000 0.891 100 L HN 0.311 nan 8.230 nan 0.000 0.431 101 A N 0.184 122.956 122.820 -0.081 0.000 1.902 101 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 101 A C 2.026 179.571 177.584 -0.064 0.000 1.181 101 A CA 2.150 54.135 52.037 -0.087 0.000 0.623 101 A CB -0.870 18.060 19.000 -0.118 0.000 0.818 101 A HN 0.531 nan 8.150 nan 0.000 0.443 102 N N -0.249 118.413 118.700 -0.063 0.000 2.120 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 102 N C 1.662 177.146 175.510 -0.042 0.000 1.024 102 N CA 1.298 54.318 53.050 -0.050 0.000 0.852 102 N CB -0.291 38.165 38.487 -0.053 0.000 1.003 102 N HN 0.427 nan 8.380 nan 0.000 0.424 103 L N 0.195 121.390 121.223 -0.047 0.000 2.046 103 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 103 L C 2.627 179.477 176.870 -0.033 0.000 1.077 103 L CA 0.823 55.640 54.840 -0.039 0.000 0.747 103 L CB -0.491 41.543 42.059 -0.043 0.000 0.896 103 L HN 0.193 nan 8.230 nan 0.000 0.432 104 S N 0.012 115.689 115.700 -0.038 0.000 2.370 104 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 104 S C 1.962 176.552 174.600 -0.018 0.000 1.033 104 S CA 1.249 59.425 58.200 -0.040 0.000 1.011 104 S CB -0.160 63.008 63.200 -0.054 0.000 0.852 104 S HN 0.309 nan 8.310 nan 0.000 0.457 105 L N 0.913 122.127 121.223 -0.015 0.000 2.072 105 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 105 L C 2.768 179.639 176.870 0.002 0.000 1.079 105 L CA 1.704 56.544 54.840 0.000 0.000 0.752 105 L CB -0.663 41.390 42.059 -0.009 0.000 0.906 105 L HN 0.478 nan 8.230 nan 0.000 0.436 106 E N 1.016 121.211 120.200 -0.009 0.000 2.077 106 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 106 E C 2.031 178.630 176.600 -0.001 0.000 0.989 106 E CA 1.114 57.509 56.400 -0.008 0.000 0.800 106 E CB 0.034 29.724 29.700 -0.016 0.000 0.746 106 E HN 0.491 nan 8.360 nan 0.000 0.452 107 L N 0.183 121.405 121.223 -0.001 0.000 2.592 107 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 107 L C 0.290 177.177 176.870 0.027 0.000 1.127 107 L CA -0.100 54.743 54.840 0.004 0.000 0.884 107 L CB -0.027 42.028 42.059 -0.008 0.000 1.065 107 L HN 0.060 nan 8.230 nan 0.000 0.457 108 R N 1.016 121.543 120.500 0.045 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.071 176.324 176.300 0.157 0.000 0.949 108 R CA 0.660 56.829 56.100 0.116 0.000 0.645 108 R CB -1.567 28.795 30.300 0.103 0.000 1.065 108 R HN 0.301 nan 8.270 nan 0.000 0.452 109 K N 0.371 120.784 120.400 0.022 0.000 2.525 109 K HA 0.405 4.725 4.320 -0.000 0.000 0.254 109 K C -2.825 173.627 176.600 -0.246 0.000 0.934 109 K CA -2.328 53.894 56.287 -0.109 0.000 0.802 109 K CB 2.223 34.688 32.500 -0.058 0.000 1.295 109 K HN -0.281 nan 8.250 nan 0.000 0.433 110 P HA 0.154 nan 4.420 nan 0.000 0.267 110 P C -0.974 176.226 177.300 -0.166 0.000 1.205 110 P CA 0.116 63.000 63.100 -0.360 0.000 0.765 110 P CB 0.374 31.802 31.700 -0.454 0.000 0.828 111 I N 2.583 123.089 120.570 -0.107 0.000 2.468 111 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 111 I C 0.568 176.680 176.117 -0.008 0.000 1.039 111 I CA -0.594 60.681 61.300 -0.042 0.000 1.074 111 I CB 2.049 40.032 38.000 -0.028 0.000 1.228 111 I HN 0.282 nan 8.210 nan 0.000 0.436 112 T N 1.875 116.438 114.554 0.015 0.000 2.944 112 T HA 0.548 4.898 4.350 -0.000 0.000 0.284 112 T C -0.726 174.052 174.700 0.130 0.000 1.010 112 T CA -0.551 61.582 62.100 0.055 0.000 1.025 112 T CB 2.146 71.022 68.868 0.014 0.000 1.079 112 T HN 0.271 nan 8.240 nan 0.000 0.516 113 F N 1.385 121.314 119.950 -0.036 0.000 2.359 113 F HA 0.634 5.161 4.527 -0.000 0.000 0.369 113 F C 0.521 176.312 175.800 -0.016 0.000 1.084 113 F CA -1.131 56.851 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 0.851 nan 8.300 nan 0.000 0.457 114 G N 4.968 113.604 108.800 -0.273 0.000 4.098 114 G HA2 0.403 4.363 3.960 -0.000 0.000 0.300 114 G HA3 0.403 4.363 3.960 -0.000 0.000 0.300 114 G C -0.996 173.676 174.900 -0.380 0.000 1.187 114 G CA -0.152 44.795 45.100 -0.253 0.000 0.964 114 G HN 0.364 nan 8.290 nan 0.000 0.559 115 V N 1.791 121.228 119.914 -0.796 0.000 2.370 115 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 115 V C 0.306 176.120 176.094 -0.467 0.000 1.029 115 V CA -0.740 61.185 62.300 -0.625 0.000 0.870 115 V CB 1.422 32.801 31.823 -0.740 0.000 0.984 115 V HN 0.243 nan 8.190 nan 0.000 0.451 116 I N 4.742 125.192 120.570 -0.201 0.000 2.529 116 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 116 I C 0.556 176.670 176.117 -0.005 0.000 1.082 116 I CA 0.280 61.538 61.300 -0.070 0.000 1.406 116 I CB 1.556 39.550 38.000 -0.010 0.000 1.405 116 I HN 0.752 nan 8.210 nan 0.000 0.548 117 T N 3.291 117.894 114.554 0.082 0.000 3.150 117 T HA 0.720 5.070 4.350 -0.000 0.000 0.383 117 T C -0.435 174.473 174.700 0.347 0.000 1.313 117 T CA -0.749 61.473 62.100 0.203 0.000 1.235 117 T CB 0.844 69.785 68.868 0.122 0.000 1.088 117 T HN 0.586 nan 8.240 nan 0.000 0.556 118 A N 1.877 124.895 122.820 0.329 0.000 2.312 118 A HA 0.643 4.963 4.320 -0.000 0.000 0.326 118 A C 0.799 178.368 177.584 -0.025 0.000 1.172 118 A CA -0.723 51.400 52.037 0.143 0.000 0.821 118 A CB 0.746 19.793 19.000 0.078 0.000 1.166 118 A HN 0.608 nan 8.150 nan 0.000 0.493 119 D N 0.431 120.768 120.400 -0.105 0.000 2.234 119 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 119 D C 0.976 177.175 176.300 -0.169 0.000 0.962 119 D CA 2.094 55.953 54.000 -0.236 0.000 0.855 119 D CB 0.189 40.898 40.800 -0.152 0.000 0.951 119 D HN 0.739 nan 8.370 nan 0.000 0.500 120 T N -2.599 111.902 114.554 -0.089 0.000 2.901 120 T HA 0.323 4.673 4.350 -0.000 0.000 0.293 120 T C 0.820 175.502 174.700 -0.030 0.000 1.084 120 T CA -0.866 61.197 62.100 -0.062 0.000 1.008 120 T CB 1.926 70.761 68.868 -0.055 0.000 1.170 120 T HN -0.159 nan 8.240 nan 0.000 0.509 121 L N 0.835 122.046 121.223 -0.020 0.000 2.083 121 L HA 0.109 4.449 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 2.190 57.026 54.840 -0.006 0.000 0.752 121 L CB -0.951 41.106 42.059 -0.003 0.000 0.899 121 L HN 0.986 nan 8.230 nan 0.000 0.433 122 E N -0.801 119.380 120.200 -0.032 0.000 2.058 122 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 122 E C 2.151 178.714 176.600 -0.062 0.000 0.997 122 E CA 1.729 58.102 56.400 -0.045 0.000 0.801 122 E CB -0.176 29.494 29.700 -0.050 0.000 0.746 122 E HN 0.702 nan 8.360 nan 0.000 0.450 123 Q N -0.245 119.518 119.800 -0.062 0.000 2.124 123 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 123 Q C 2.139 178.114 176.000 -0.041 0.000 0.977 123 Q CA 1.405 57.165 55.803 -0.073 0.000 0.850 123 Q CB -0.137 28.571 28.738 -0.049 0.000 0.901 123 Q HN 0.377 nan 8.270 nan 0.000 0.429 124 A N 0.753 123.566 122.820 -0.013 0.000 1.873 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 124 A C 2.022 179.603 177.584 -0.005 0.000 1.186 124 A CA 1.104 53.145 52.037 0.007 0.000 0.616 124 A CB -0.577 18.439 19.000 0.028 0.000 0.823 124 A HN 0.306 nan 8.150 nan 0.000 0.442 125 I N -0.335 120.224 120.570 -0.018 0.000 2.226 125 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 125 I C 2.433 178.536 176.117 -0.023 0.000 1.100 125 I CA 1.618 62.905 61.300 -0.021 0.000 1.374 125 I CB -0.503 37.480 38.000 -0.027 0.000 1.057 125 I HN 0.416 nan 8.210 nan 0.000 0.413 126 E N 0.653 120.824 120.200 -0.048 0.000 2.130 126 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 126 E C 1.993 178.601 176.600 0.013 0.000 0.998 126 E CA 1.174 57.538 56.400 -0.060 0.000 0.806 126 E CB -0.049 29.520 29.700 -0.218 0.000 0.738 126 E HN 0.472 nan 8.360 nan 0.000 0.459 127 R N -0.625 119.885 120.500 0.016 0.000 2.334 127 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 127 R C 0.411 176.731 176.300 0.033 0.000 0.905 127 R CA 0.218 56.348 56.100 0.050 0.000 1.064 127 R CB 0.894 31.224 30.300 0.050 0.000 1.046 127 R HN -0.077 nan 8.270 nan 0.000 0.508 128 A N 0.578 123.409 122.820 0.018 0.000 3.106 128 A HA 0.501 4.821 4.320 -0.000 0.000 0.306 128 A C 0.771 178.361 177.584 0.010 0.000 1.192 128 A CA 0.007 52.052 52.037 0.015 0.000 0.994 128 A CB -0.012 18.992 19.000 0.007 0.000 1.107 128 A HN 0.306 nan 8.150 nan 0.000 0.585 129 G N -0.370 108.435 108.800 0.009 0.000 2.138 129 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 129 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 129 G C 0.529 175.421 174.900 -0.013 0.000 0.998 129 G CA 0.863 45.959 45.100 -0.007 0.000 0.668 129 G HN 1.529 nan 8.290 nan 0.000 0.516 130 T N -2.331 112.223 114.554 -0.000 0.000 2.412 130 T HA 0.540 4.890 4.350 -0.000 0.000 0.202 130 T C 1.814 176.530 174.700 0.027 0.000 0.848 130 T CA 0.682 62.784 62.100 0.003 0.000 1.196 130 T CB 0.134 69.001 68.868 -0.002 0.000 2.323 130 T HN 0.328 nan 8.240 nan 0.000 0.482 131 K N 0.453 120.887 120.400 0.057 0.000 2.209 131 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 131 K C 1.510 178.243 176.600 0.222 0.000 1.048 131 K CA 1.425 57.785 56.287 0.120 0.000 0.940 131 K CB -0.502 32.085 32.500 0.145 0.000 0.729 131 K HN 0.635 nan 8.250 nan 0.000 0.451 132 H N 0.794 119.852 119.070 -0.021 0.000 2.524 132 H HA 0.194 4.750 4.556 -0.000 0.000 0.299 132 H C 0.621 175.938 175.328 -0.019 0.000 1.074 132 H CA -0.314 55.725 56.048 -0.015 0.000 1.115 132 H CB 0.439 30.200 29.762 -0.002 0.000 1.522 132 H HN 0.492 nan 8.280 nan 0.000 0.543 133 G N 1.903 110.731 108.800 0.047 0.000 2.584 133 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.229 133 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.229 133 G C -0.549 174.357 174.900 0.010 0.000 1.320 133 G CA -0.440 44.652 45.100 -0.014 0.000 0.891 133 G HN 0.445 nan 8.290 nan 0.000 0.573 134 N N 0.305 119.014 118.700 0.016 0.000 2.504 134 N HA 0.306 5.046 4.740 -0.000 0.000 0.280 134 N C 1.072 176.648 175.510 0.110 0.000 1.052 134 N CA -0.699 52.387 53.050 0.060 0.000 0.887 134 N CB 1.316 39.842 38.487 0.065 0.000 1.323 134 N HN 0.435 nan 8.380 nan 0.000 0.509 135 K N 1.954 122.396 120.400 0.070 0.000 2.283 135 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 135 K C 1.591 178.220 176.600 0.047 0.000 1.048 135 K CA 0.844 57.163 56.287 0.052 0.000 0.948 135 K CB -0.281 32.218 32.500 -0.000 0.000 0.742 135 K HN 0.684 nan 8.250 nan 0.000 0.458 136 G N -0.124 108.711 108.800 0.058 0.000 2.402 136 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 136 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 136 G C 1.500 176.437 174.900 0.062 0.000 1.162 136 G CA 0.310 45.432 45.100 0.036 0.000 0.777 136 G HN 0.341 nan 8.290 nan 0.000 0.539 137 W N 1.383 122.656 121.300 -0.046 0.000 2.355 137 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 137 W C 2.699 179.184 176.519 -0.057 0.000 1.206 137 W CA 1.698 59.015 57.345 -0.046 0.000 1.284 137 W CB 0.122 29.571 29.460 -0.018 0.000 1.145 137 W HN 0.327 nan 8.180 nan 0.000 0.502 138 E N -0.459 119.920 120.200 0.299 0.000 2.077 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 138 E C 2.255 178.866 176.600 0.019 0.000 0.989 138 E CA 1.395 57.903 56.400 0.181 0.000 0.800 138 E CB -0.594 29.200 29.700 0.156 0.000 0.746 138 E HN 0.290 nan 8.360 nan 0.000 0.452 139 A N 1.256 124.071 122.820 -0.008 0.000 1.969 139 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 139 A C 2.326 179.832 177.584 -0.130 0.000 1.169 139 A CA 1.464 53.475 52.037 -0.044 0.000 0.635 139 A CB -0.469 18.507 19.000 -0.039 0.000 0.810 139 A HN 0.285 nan 8.150 nan 0.000 0.445 140 A N -0.445 122.243 122.820 -0.220 0.000 1.873 140 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 140 A C 2.092 179.405 177.584 -0.450 0.000 1.186 140 A CA 1.593 53.395 52.037 -0.391 0.000 0.616 140 A CB -0.614 18.093 19.000 -0.489 0.000 0.823 140 A HN 0.577 nan 8.150 nan 0.000 0.442 141 L N -0.038 120.909 121.223 -0.459 0.000 2.042 141 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 141 L C 2.677 179.398 176.870 -0.248 0.000 1.076 141 L CA 2.442 57.005 54.840 -0.461 0.000 0.749 141 L CB -0.613 41.206 42.059 -0.401 0.000 0.893 141 L HN 0.390 nan 8.230 nan 0.000 0.432 142 S N -0.976 114.636 115.700 -0.147 0.000 2.368 142 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 142 S C 2.151 176.711 174.600 -0.066 0.000 1.030 142 S CA 1.244 59.400 58.200 -0.074 0.000 0.999 142 S CB -0.418 62.764 63.200 -0.031 0.000 0.844 142 S HN 0.609 nan 8.310 nan 0.000 0.459 143 A N 1.181 123.951 122.820 -0.082 0.000 1.930 143 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 143 A C 2.118 179.781 177.584 0.132 0.000 1.175 143 A CA 1.352 53.396 52.037 0.011 0.000 0.627 143 A CB -0.720 18.297 19.000 0.027 0.000 0.815 143 A HN 0.630 nan 8.150 nan 0.000 0.443 144 I N -0.646 119.929 120.570 0.009 0.000 2.127 144 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 144 I C 2.594 178.745 176.117 0.057 0.000 1.075 144 I CA 1.946 63.300 61.300 0.091 0.000 1.334 144 I CB -0.313 37.595 38.000 -0.152 0.000 1.040 144 I HN 0.540 nan 8.210 nan 0.000 0.405 145 E N 0.678 120.871 120.200 -0.011 0.000 2.077 145 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 145 E C 2.363 178.992 176.600 0.049 0.000 0.989 145 E CA 1.329 57.738 56.400 0.015 0.000 0.800 145 E CB 0.105 29.805 29.700 -0.002 0.000 0.746 145 E HN 0.278 nan 8.360 nan 0.000 0.452 146 M N 0.257 119.870 119.600 0.021 0.000 2.132 146 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 146 M C 2.448 178.753 176.300 0.009 0.000 1.065 146 M CA 1.343 56.639 55.300 -0.006 0.000 1.122 146 M CB -1.023 31.496 32.600 -0.134 0.000 1.365 146 M HN 0.234 nan 8.290 nan 0.000 0.411 147 A N 0.973 123.797 122.820 0.007 0.000 1.902 147 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 147 A C 2.037 179.671 177.584 0.085 0.000 1.181 147 A CA 1.815 53.860 52.037 0.012 0.000 0.623 147 A CB -0.781 18.195 19.000 -0.040 0.000 0.818 147 A HN 0.472 nan 8.150 nan 0.000 0.443 148 N N -0.204 118.548 118.700 0.087 0.000 2.120 148 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 148 N C 1.666 177.257 175.510 0.134 0.000 1.024 148 N CA 1.603 54.709 53.050 0.093 0.000 0.852 148 N CB -0.579 37.954 38.487 0.078 0.000 1.003 148 N HN 0.461 nan 8.380 nan 0.000 0.424 149 L N 0.170 121.499 121.223 0.175 0.000 2.046 149 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 149 L C 1.791 178.805 176.870 0.239 0.000 1.077 149 L CA 1.547 56.517 54.840 0.217 0.000 0.747 149 L CB -0.829 41.382 42.059 0.254 0.000 0.896 149 L HN -0.063 nan 8.230 nan 0.000 0.432 150 F N 0.445 120.401 119.950 0.010 0.000 2.365 150 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 150 F C 2.297 178.096 175.800 -0.001 0.000 1.090 150 F CA 1.024 59.018 58.000 -0.010 0.000 1.408 150 F CB -0.653 38.334 39.000 -0.023 0.000 1.060 150 F HN 0.146 nan 8.300 nan 0.000 0.534 151 K N -0.315 120.169 120.400 0.139 0.000 2.211 151 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 151 K C 2.011 178.642 176.600 0.051 0.000 1.047 151 K CA 1.744 58.075 56.287 0.074 0.000 0.935 151 K CB -0.214 32.323 32.500 0.063 0.000 0.728 151 K HN 0.302 nan 8.250 nan 0.000 0.452 152 S N -0.095 115.649 115.700 0.074 0.000 2.527 152 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 152 S C 1.719 176.340 174.600 0.035 0.000 1.059 152 S CA -0.212 58.058 58.200 0.117 0.000 0.919 152 S CB -0.056 63.287 63.200 0.237 0.000 0.805 152 S HN 0.074 nan 8.310 nan 0.000 0.500 153 L N 1.675 122.804 121.223 -0.157 0.000 2.131 153 L HA 0.389 4.729 4.340 -0.000 0.000 0.206 153 L C 1.052 177.620 176.870 -0.503 0.000 1.087 153 L CA 1.115 55.664 54.840 -0.484 0.000 0.767 153 L CB -0.527 41.149 42.059 -0.639 0.000 0.917 153 L HN 0.208 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.216 120.500 -0.473 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.873 56.100 -0.378 0.000 0.921 154 R CB 0.000 30.162 30.300 -0.230 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535