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 1qjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.710 177.584 0.210 0.000 1.274 1 A CA 0.000 52.226 52.037 0.315 0.000 0.836 1 A CB 0.000 19.114 19.000 0.189 0.000 0.831 2 A N -2.030 120.763 122.820 -0.046 0.000 2.299 2 A HA 1.073 nan 4.320 nan 0.000 0.332 2 A C -1.403 176.026 177.584 -0.258 0.000 1.131 2 A CA -3.253 48.501 52.037 -0.472 0.000 0.844 2 A CB 2.642 21.176 19.000 -0.776 0.000 1.251 2 A HN 0.626 8.781 8.150 0.009 0.000 0.486 3 I N -1.441 118.855 120.570 -0.458 0.000 2.813 3 I HA -0.004 nan 4.170 nan 0.000 0.287 3 I C -1.319 174.734 176.117 -0.108 0.000 1.196 3 I CA 0.409 61.554 61.300 -0.258 0.000 1.421 3 I CB 1.359 39.137 38.000 -0.370 0.000 1.365 3 I HN 0.103 7.921 8.210 -0.653 0.000 0.591 4 L N 7.672 128.877 121.223 -0.030 0.000 2.326 4 L HA 0.130 nan 4.340 nan 0.000 0.278 4 L C -0.481 176.414 176.870 0.043 0.000 1.092 4 L CA 0.395 55.226 54.840 -0.015 0.000 0.810 4 L CB 0.657 42.707 42.059 -0.015 0.000 1.153 4 L HN 0.482 8.715 8.230 0.005 0.000 0.439 5 G N 3.021 111.861 108.800 0.067 0.000 3.380 5 G HA2 -0.243 nan 3.960 nan 0.000 0.685 5 G HA3 -0.243 nan 3.960 nan 0.000 0.685 5 G C -0.189 174.763 174.900 0.087 0.000 1.136 5 G CA -0.811 44.382 45.100 0.155 0.000 1.011 5 G HN -0.054 8.242 8.290 0.010 0.000 0.471 6 D N 3.507 123.871 120.400 -0.060 0.000 2.378 6 D HA -0.175 nan 4.640 nan 0.000 0.222 6 D C 1.383 177.550 176.300 -0.222 0.000 0.980 6 D CA 1.390 55.306 54.000 -0.141 0.000 0.907 6 D CB -0.008 40.709 40.800 -0.137 0.000 0.899 6 D HN 0.529 8.866 8.370 -0.056 0.000 0.527 7 E N -0.799 119.201 120.200 -0.332 0.000 2.427 7 E HA -0.138 nan 4.350 nan 0.000 0.196 7 E C 0.299 176.461 176.600 -0.730 0.000 1.028 7 E CA 1.760 57.834 56.400 -0.543 0.000 0.864 7 E CB -0.726 28.566 29.700 -0.680 0.000 0.813 7 E HN 0.591 8.712 8.360 -0.276 0.074 0.514 8 Y N -3.810 116.368 120.300 -0.204 0.000 2.524 8 Y HA 0.063 nan 4.550 nan 0.000 0.266 8 Y C -1.079 174.653 175.900 -0.280 0.000 1.180 8 Y CA -0.769 57.187 58.100 -0.240 0.000 1.244 8 Y CB -0.109 38.245 38.460 -0.176 0.000 1.125 8 Y HN -0.631 7.452 8.280 -0.234 0.057 0.524 9 L N -0.448 120.650 121.223 -0.208 0.000 2.357 9 L HA 0.112 nan 4.340 nan 0.000 0.273 9 L C -0.594 176.211 176.870 -0.109 0.000 1.080 9 L CA -1.240 53.494 54.840 -0.176 0.000 0.803 9 L CB 0.980 42.773 42.059 -0.444 0.000 1.174 9 L HN -0.643 7.364 8.230 -0.253 0.071 0.443 10 W N 2.982 124.445 121.300 0.271 0.000 2.446 10 W HA -0.036 nan 4.660 nan 0.000 0.316 10 W C 0.070 176.702 176.519 0.189 0.000 1.376 10 W CA -0.090 57.377 57.345 0.202 0.000 1.300 10 W CB -0.127 29.429 29.460 0.160 0.000 1.351 10 W HN 0.230 8.916 8.180 0.843 0.000 0.530 11 S N 4.834 120.665 115.700 0.219 0.000 2.575 11 S HA -0.373 nan 4.470 nan 0.000 0.295 11 S C 1.442 176.146 174.600 0.173 0.000 1.267 11 S CA 2.209 60.494 58.200 0.141 0.000 1.074 11 S CB 0.017 63.258 63.200 0.068 0.000 0.829 11 S HN 0.669 9.068 8.310 0.148 0.000 0.497 12 G N 7.050 115.940 108.800 0.149 0.000 2.189 12 G HA2 -0.391 nan 3.960 nan 0.000 0.267 12 G HA3 -0.391 nan 3.960 nan 0.000 0.267 12 G C 0.050 175.033 174.900 0.137 0.000 0.975 12 G CA 0.414 45.588 45.100 0.123 0.000 0.644 12 G HN 0.647 9.371 8.290 0.127 -0.358 0.537 13 G N -2.659 106.279 108.800 0.228 0.000 2.148 13 G HA2 -0.490 nan 3.960 nan 0.000 0.254 13 G HA3 -0.490 nan 3.960 nan 0.000 0.254 13 G C -1.382 173.469 174.900 -0.081 0.000 0.981 13 G CA 0.159 45.297 45.100 0.063 0.000 0.670 13 G HN 0.009 8.315 8.290 0.339 0.187 0.528 14 V N 1.090 121.019 119.914 0.025 0.000 2.407 14 V HA 0.363 nan 4.120 nan 0.000 0.278 14 V C -1.119 174.932 176.094 -0.073 0.000 1.037 14 V CA 0.243 62.511 62.300 -0.054 0.000 0.900 14 V CB 0.321 32.156 31.823 0.020 0.000 0.983 14 V HN -0.725 7.506 8.190 0.134 0.039 0.459 15 I N 6.988 127.360 120.570 -0.331 0.000 2.390 15 I HA 0.514 nan 4.170 nan 0.000 0.283 15 I C -2.387 173.631 176.117 -0.165 0.000 1.016 15 I CA -3.325 57.661 61.300 -0.524 0.000 1.151 15 I CB 2.324 39.724 38.000 -0.999 0.000 1.293 15 I HN 0.722 8.689 8.210 -0.405 0.000 0.458 16 P HA 0.478 nan 4.420 nan 0.000 0.279 16 P C -2.089 175.287 177.300 0.127 0.000 1.239 16 P CA -0.609 62.516 63.100 0.041 0.000 0.789 16 P CB 0.122 31.864 31.700 0.070 0.000 0.933 17 Y N -0.949 119.346 120.300 -0.008 0.000 2.588 17 Y HA 0.873 nan 4.550 nan 0.000 0.343 17 Y C -2.349 173.483 175.900 -0.114 0.000 1.065 17 Y CA -2.419 55.667 58.100 -0.024 0.000 1.038 17 Y CB 3.235 41.616 38.460 -0.132 0.000 1.297 17 Y HN 0.581 8.629 8.280 -0.386 0.000 0.467 18 T N -3.494 111.093 114.554 0.055 0.000 2.906 18 T HA 0.429 nan 4.350 nan 0.000 0.295 18 T C -1.974 172.737 174.700 0.018 0.000 1.075 18 T CA -2.568 59.510 62.100 -0.036 0.000 1.005 18 T CB 2.784 71.709 68.868 0.094 0.000 1.136 18 T HN 0.812 9.191 8.240 0.232 0.000 0.498 19 F N 0.294 120.362 119.950 0.196 0.000 2.426 19 F HA 0.563 nan 4.527 nan 0.000 0.348 19 F C -0.624 175.256 175.800 0.133 0.000 1.124 19 F CA -2.302 55.798 58.000 0.167 0.000 1.008 19 F CB 2.091 41.171 39.000 0.133 0.000 1.139 19 F HN 0.348 8.759 8.300 0.185 0.000 0.452 20 A N 5.153 128.184 122.820 0.351 0.000 2.412 20 A HA 0.385 nan 4.320 nan 0.000 0.334 20 A C -0.542 177.168 177.584 0.210 0.000 1.419 20 A CA -1.253 50.922 52.037 0.230 0.000 0.930 20 A CB -0.247 18.856 19.000 0.172 0.000 1.149 20 A HN 0.876 9.164 8.150 0.404 0.104 0.515 21 G N 3.947 112.838 108.800 0.153 0.000 2.256 21 G HA2 -0.310 nan 3.960 nan 0.000 0.272 21 G HA3 -0.310 nan 3.960 nan 0.000 0.272 21 G C -1.253 173.689 174.900 0.070 0.000 1.076 21 G CA 0.295 45.457 45.100 0.103 0.000 0.882 21 G HN -0.027 8.355 8.290 0.152 0.000 0.497 22 V N -3.264 116.670 119.914 0.033 0.000 2.427 22 V HA 0.188 nan 4.120 nan 0.000 0.286 22 V C 0.330 176.340 176.094 -0.140 0.000 1.034 22 V CA -2.600 59.649 62.300 -0.085 0.000 0.893 22 V CB 1.288 32.972 31.823 -0.230 0.000 0.982 22 V HN -0.355 7.878 8.190 0.072 0.000 0.452 23 S N 7.536 123.155 115.700 -0.135 0.000 2.589 23 S HA 0.030 nan 4.470 nan 0.000 0.265 23 S C 1.699 176.196 174.600 -0.171 0.000 1.342 23 S CA -0.721 57.405 58.200 -0.123 0.000 1.005 23 S CB 0.676 63.814 63.200 -0.103 0.000 0.909 23 S HN 0.143 8.377 8.310 -0.127 0.000 0.555 24 G N 0.883 109.607 108.800 -0.127 0.000 2.446 24 G HA2 -0.268 nan 3.960 nan 0.000 0.217 24 G HA3 -0.268 nan 3.960 nan 0.000 0.217 24 G C 1.380 176.194 174.900 -0.143 0.000 1.168 24 G CA 1.938 46.961 45.100 -0.127 0.000 0.771 24 G HN 0.404 8.637 8.290 -0.095 0.000 0.551 25 A N 1.258 124.004 122.820 -0.124 0.000 1.908 25 A HA -0.179 nan 4.320 nan 0.000 0.218 25 A C 2.262 179.751 177.584 -0.158 0.000 1.181 25 A CA 3.015 54.979 52.037 -0.122 0.000 0.627 25 A CB -0.460 18.475 19.000 -0.108 0.000 0.818 25 A HN 0.260 8.345 8.150 -0.108 0.000 0.445 26 D N -1.698 118.587 120.400 -0.191 0.000 2.149 26 D HA -0.193 nan 4.640 nan 0.000 0.201 26 D C 2.503 178.626 176.300 -0.294 0.000 0.972 26 D CA 2.999 56.864 54.000 -0.225 0.000 0.835 26 D CB -0.309 40.360 40.800 -0.220 0.000 0.966 26 D HN -0.573 7.582 8.370 -0.183 0.105 0.476 27 Q N 0.132 119.692 119.800 -0.401 0.000 2.084 27 Q HA -0.355 nan 4.340 nan 0.000 0.202 27 Q C 2.674 178.520 176.000 -0.255 0.000 0.978 27 Q CA 3.365 58.821 55.803 -0.579 0.000 0.844 27 Q CB 0.063 28.418 28.738 -0.638 0.000 0.898 27 Q HN 0.157 8.137 8.270 -0.352 0.079 0.426 28 S N 0.145 115.745 115.700 -0.166 0.000 2.359 28 S HA -0.372 nan 4.470 nan 0.000 0.224 28 S C 1.859 176.414 174.600 -0.074 0.000 1.035 28 S CA 3.708 61.856 58.200 -0.088 0.000 1.018 28 S CB -0.438 62.717 63.200 -0.075 0.000 0.876 28 S HN 0.047 8.252 8.310 -0.175 0.000 0.448 29 A N 1.559 124.320 122.820 -0.098 0.000 1.902 29 A HA -0.255 nan 4.320 nan 0.000 0.217 29 A C 2.132 179.679 177.584 -0.062 0.000 1.181 29 A CA 3.010 55.005 52.037 -0.070 0.000 0.623 29 A CB -0.812 18.123 19.000 -0.108 0.000 0.818 29 A HN -0.556 7.517 8.150 -0.129 0.000 0.443 30 I N -1.726 118.785 120.570 -0.098 0.000 2.315 30 I HA -0.542 nan 4.170 nan 0.000 0.248 30 I C 1.889 177.937 176.117 -0.115 0.000 1.117 30 I CA 4.030 65.274 61.300 -0.093 0.000 1.404 30 I CB -0.089 37.902 38.000 -0.015 0.000 1.071 30 I HN -0.165 7.888 8.210 -0.137 0.074 0.419 31 L N -0.743 120.446 121.223 -0.057 0.000 2.093 31 L HA -0.471 nan 4.340 nan 0.000 0.208 31 L C 2.441 179.274 176.870 -0.061 0.000 1.085 31 L CA 3.615 58.413 54.840 -0.070 0.000 0.755 31 L CB -0.640 41.428 42.059 0.014 0.000 0.904 31 L HN 0.241 8.449 8.230 -0.037 0.000 0.435 32 S N -0.448 115.247 115.700 -0.010 0.000 2.382 32 S HA -0.285 nan 4.470 nan 0.000 0.228 32 S C 2.638 177.305 174.600 0.111 0.000 1.027 32 S CA 4.142 62.382 58.200 0.066 0.000 0.991 32 S CB -0.669 62.590 63.200 0.099 0.000 0.823 32 S HN 0.093 8.396 8.310 -0.012 0.000 0.469 33 G N 0.707 109.493 108.800 -0.024 0.000 2.408 33 G HA2 -0.244 nan 3.960 nan 0.000 0.217 33 G HA3 -0.244 nan 3.960 nan 0.000 0.217 33 G C 1.024 175.797 174.900 -0.211 0.000 1.150 33 G CA 1.865 46.826 45.100 -0.232 0.000 0.776 33 G HN -0.234 7.940 8.290 -0.041 0.092 0.542 34 M N 1.221 120.647 119.600 -0.290 0.000 2.175 34 M HA -0.424 nan 4.480 nan 0.000 0.264 34 M C 1.829 178.081 176.300 -0.081 0.000 1.063 34 M CA 3.789 58.843 55.300 -0.411 0.000 1.119 34 M CB -0.142 32.027 32.600 -0.717 0.000 1.377 34 M HN -0.246 7.800 8.290 -0.286 0.072 0.415 35 Q N -0.081 119.702 119.800 -0.028 0.000 2.084 35 Q HA -0.370 nan 4.340 nan 0.000 0.202 35 Q C 1.989 178.031 176.000 0.070 0.000 0.978 35 Q CA 3.595 59.425 55.803 0.044 0.000 0.844 35 Q CB -0.207 28.560 28.738 0.049 0.000 0.898 35 Q HN 0.133 8.266 8.270 -0.051 0.106 0.426 36 E N 0.295 120.550 120.200 0.091 0.000 2.077 36 E HA -0.314 nan 4.350 nan 0.000 0.193 36 E C 2.409 179.051 176.600 0.070 0.000 0.989 36 E CA 3.005 59.472 56.400 0.113 0.000 0.800 36 E CB -0.289 29.530 29.700 0.198 0.000 0.746 36 E HN -0.661 7.756 8.360 0.096 0.000 0.452 37 L N -1.620 119.641 121.223 0.062 0.000 2.046 37 L HA -0.392 nan 4.340 nan 0.000 0.208 37 L C 2.324 179.245 176.870 0.084 0.000 1.077 37 L CA 3.129 58.019 54.840 0.084 0.000 0.747 37 L CB -0.009 42.156 42.059 0.177 0.000 0.896 37 L HN -0.684 7.495 8.230 0.038 0.074 0.432 38 E N -1.571 118.695 120.200 0.111 0.000 2.208 38 E HA -0.356 nan 4.350 nan 0.000 0.193 38 E C 2.853 179.480 176.600 0.044 0.000 0.988 38 E CA 2.970 59.417 56.400 0.079 0.000 0.828 38 E CB -0.346 29.418 29.700 0.108 0.000 0.763 38 E HN -0.095 8.265 8.360 0.130 0.078 0.478 39 E N -0.833 119.394 120.200 0.044 0.000 2.152 39 E HA -0.203 nan 4.350 nan 0.000 0.192 39 E C 1.880 178.489 176.600 0.016 0.000 0.983 39 E CA 2.252 58.669 56.400 0.028 0.000 0.818 39 E CB 0.026 29.742 29.700 0.028 0.000 0.758 39 E HN -0.189 8.083 8.360 0.055 0.120 0.467 40 K N -4.675 115.735 120.400 0.016 0.000 2.352 40 K HA 0.122 nan 4.320 nan 0.000 0.194 40 K C 0.139 176.739 176.600 0.001 0.000 1.038 40 K CA 0.566 56.857 56.287 0.006 0.000 1.023 40 K CB 1.534 34.035 32.500 0.003 0.000 0.840 40 K HN -0.450 7.815 8.250 0.026 0.000 0.519 41 T N -6.477 108.075 114.554 -0.002 0.000 2.864 41 T HA 0.613 nan 4.350 nan 0.000 0.289 41 T C 0.041 174.725 174.700 -0.026 0.000 1.082 41 T CA -1.986 60.104 62.100 -0.017 0.000 1.009 41 T CB 3.441 72.282 68.868 -0.044 0.000 1.234 41 T HN -0.456 7.787 8.240 0.005 0.000 0.526 42 c N -2.837 115.742 118.600 -0.036 0.000 2.562 42 c HA 0.371 nan 4.570 nan 0.000 0.266 42 c C 0.606 174.637 174.090 -0.099 0.000 1.382 42 c CA -1.234 55.072 56.329 -0.038 0.000 1.742 42 c CB -1.213 41.297 42.510 0.000 0.000 1.812 42 c HN 0.021 8.469 8.230 -0.026 -0.234 0.559 43 I N 2.427 122.887 120.570 -0.182 0.000 2.710 43 I HA -0.126 nan 4.170 nan 0.000 0.286 43 I C -0.333 175.613 176.117 -0.285 0.000 1.181 43 I CA 0.670 61.774 61.300 -0.326 0.000 1.430 43 I CB -0.642 37.083 38.000 -0.458 0.000 1.367 43 I HN -0.736 7.316 8.210 -0.163 0.060 0.577 44 R N 3.680 123.970 120.500 -0.351 0.000 2.575 44 R HA 0.403 nan 4.340 nan 0.000 0.293 44 R C -1.679 174.425 176.300 -0.327 0.000 0.983 44 R CA -2.300 53.672 56.100 -0.213 0.000 0.887 44 R CB 3.067 33.321 30.300 -0.076 0.000 1.184 44 R HN 0.511 8.550 8.270 -0.384 0.000 0.445 45 F N 4.246 124.186 119.950 -0.018 0.000 2.410 45 F HA 0.466 nan 4.527 nan 0.000 0.349 45 F C -0.226 175.689 175.800 0.192 0.000 1.117 45 F CA -0.096 57.936 58.000 0.052 0.000 1.104 45 F CB 0.688 39.645 39.000 -0.070 0.000 1.122 45 F HN 0.293 9.127 8.300 0.228 -0.398 0.483 46 V N -0.238 119.864 119.914 0.314 0.000 2.735 46 V HA 0.628 nan 4.120 nan 0.000 0.310 46 V C -2.982 172.965 176.094 -0.245 0.000 1.061 46 V CA -4.554 57.803 62.300 0.097 0.000 0.913 46 V CB 2.653 34.484 31.823 0.012 0.000 1.005 46 V HN 0.543 8.899 8.190 0.277 0.000 0.428 47 P HA 0.006 nan 4.420 nan 0.000 0.264 47 P C -1.640 175.401 177.300 -0.431 0.000 1.193 47 P CA 0.144 62.821 63.100 -0.705 0.000 0.763 47 P CB 0.252 31.732 31.700 -0.366 0.000 0.810 48 R N 4.903 125.128 120.500 -0.458 0.000 2.543 48 R HA -0.081 nan 4.340 nan 0.000 0.277 48 R C 0.110 176.242 176.300 -0.280 0.000 1.074 48 R CA 0.721 56.620 56.100 -0.335 0.000 1.076 48 R CB 0.853 30.873 30.300 -0.468 0.000 0.993 48 R HN 0.048 7.957 8.270 -0.602 0.000 0.459 49 T N 1.921 116.346 114.554 -0.215 0.000 3.429 49 T HA 0.157 nan 4.350 nan 0.000 0.212 49 T C 0.087 174.697 174.700 -0.151 0.000 0.980 49 T CA 1.228 63.233 62.100 -0.160 0.000 1.201 49 T CB 0.458 69.263 68.868 -0.105 0.000 1.289 49 T HN 0.604 9.113 8.240 -0.189 -0.383 0.346 50 T N -1.629 112.862 114.554 -0.106 0.000 3.044 50 T HA 0.241 nan 4.350 nan 0.000 0.260 50 T C 0.339 175.011 174.700 -0.047 0.000 1.019 50 T CA -0.466 61.590 62.100 -0.073 0.000 0.921 50 T CB -0.027 68.816 68.868 -0.040 0.000 1.053 50 T HN 0.042 8.229 8.240 -0.088 0.000 0.533 51 E N 4.303 124.474 120.200 -0.048 0.000 2.414 51 E HA -0.073 nan 4.350 nan 0.000 0.263 51 E C 1.329 177.997 176.600 0.113 0.000 1.000 51 E CA 0.716 57.141 56.400 0.041 0.000 0.914 51 E CB 0.298 30.051 29.700 0.088 0.000 0.948 51 E HN -0.063 8.243 8.360 -0.090 0.000 0.444 52 S N 3.837 119.629 115.700 0.153 0.000 2.446 52 S HA -0.175 nan 4.470 nan 0.000 0.225 52 S C -0.600 174.178 174.600 0.296 0.000 1.016 52 S CA 1.810 60.129 58.200 0.197 0.000 0.943 52 S CB 0.462 63.722 63.200 0.099 0.000 0.786 52 S HN 0.288 8.666 8.310 0.113 0.000 0.508 53 D N 2.226 122.805 120.400 0.299 0.000 2.344 53 D HA 0.290 nan 4.640 nan 0.000 0.239 53 D C -1.779 174.887 176.300 0.609 0.000 1.064 53 D CA -0.277 53.906 54.000 0.305 0.000 0.829 53 D CB 0.718 41.585 40.800 0.113 0.000 1.129 53 D HN -0.411 8.078 8.370 0.271 0.043 0.506 54 Y N -3.013 117.518 120.300 0.385 0.000 2.677 54 Y HA 0.491 nan 4.550 nan 0.000 0.334 54 Y C -2.667 173.400 175.900 0.278 0.000 1.196 54 Y CA -1.683 56.600 58.100 0.305 0.000 1.059 54 Y CB 1.532 40.073 38.460 0.134 0.000 1.315 54 Y HN 0.118 8.481 8.280 0.138 0.000 0.455 55 V N 0.208 120.266 119.914 0.240 0.000 2.407 55 V HA 0.270 nan 4.120 nan 0.000 0.278 55 V C -1.599 174.632 176.094 0.229 0.000 1.037 55 V CA -0.797 61.605 62.300 0.170 0.000 0.900 55 V CB 0.450 32.338 31.823 0.108 0.000 0.983 55 V HN 0.724 9.071 8.190 0.261 0.000 0.459 56 E N 8.020 128.319 120.200 0.165 0.000 2.073 56 E HA 0.567 nan 4.350 nan 0.000 0.269 56 E C -1.058 175.703 176.600 0.267 0.000 0.917 56 E CA -2.042 54.489 56.400 0.219 0.000 0.757 56 E CB 1.812 31.596 29.700 0.140 0.000 1.111 56 E HN 0.628 8.960 8.360 0.128 0.105 0.410 57 I N 7.436 128.168 120.570 0.270 0.000 2.342 57 I HA 0.529 nan 4.170 nan 0.000 0.291 57 I C -1.504 174.874 176.117 0.435 0.000 1.010 57 I CA 0.182 61.663 61.300 0.302 0.000 1.308 57 I CB 0.509 38.663 38.000 0.257 0.000 1.400 57 I HN 0.847 9.092 8.210 0.228 0.102 0.488 58 F N 4.074 124.053 119.950 0.048 0.000 2.626 58 F HA 0.762 nan 4.527 nan 0.000 0.311 58 F C -2.069 173.710 175.800 -0.034 0.000 1.088 58 F CA -2.150 55.871 58.000 0.036 0.000 0.949 58 F CB 2.751 41.774 39.000 0.039 0.000 1.322 58 F HN 0.377 8.784 8.300 0.179 0.000 0.461 59 T N -4.458 110.032 114.554 -0.107 0.000 3.084 59 T HA 0.356 nan 4.350 nan 0.000 0.270 59 T C 1.195 175.811 174.700 -0.139 0.000 1.008 59 T CA 0.545 62.510 62.100 -0.224 0.000 0.900 59 T CB -0.275 68.513 68.868 -0.134 0.000 1.084 59 T HN 0.801 9.102 8.240 0.102 0.000 0.538 60 S N 1.375 117.089 115.700 0.024 0.000 2.556 60 S HA 0.042 nan 4.470 nan 0.000 0.216 60 S C 0.491 175.176 174.600 0.141 0.000 0.970 60 S CA 1.361 59.627 58.200 0.110 0.000 0.912 60 S CB -0.514 62.801 63.200 0.192 0.000 0.790 60 S HN 0.145 8.563 8.310 0.179 0.000 0.504 61 G N 2.993 111.835 108.800 0.071 0.000 2.514 61 G HA2 -0.051 nan 3.960 nan 0.000 0.245 61 G HA3 -0.051 nan 3.960 nan 0.000 0.245 61 G C -1.679 173.271 174.900 0.084 0.000 1.488 61 G CA -0.924 44.288 45.100 0.188 0.000 1.063 61 G HN -0.473 7.613 8.290 -0.248 0.056 0.557 62 S N -0.109 115.691 115.700 0.167 0.000 2.647 62 S HA 0.118 nan 4.470 nan 0.000 0.300 62 S C -0.645 174.074 174.600 0.199 0.000 1.129 62 S CA -0.909 57.374 58.200 0.139 0.000 1.029 62 S CB 0.728 64.021 63.200 0.155 0.000 1.007 62 S HN -0.044 8.451 8.310 0.309 0.000 0.484 63 G N 6.365 115.225 108.800 0.100 0.000 2.795 63 G HA2 -0.349 nan 3.960 nan 0.000 0.664 63 G HA3 -0.349 nan 3.960 nan 0.000 0.664 63 G C -2.484 172.446 174.900 0.050 0.000 1.381 63 G CA -0.451 44.734 45.100 0.142 0.000 0.853 63 G HN 0.540 9.280 8.290 0.038 -0.428 0.545 64 c N 1.218 119.880 118.600 0.103 0.000 2.281 64 c HA 0.759 nan 4.570 nan 0.000 0.323 64 c C -0.248 173.991 174.090 0.248 0.000 1.270 64 c CA -2.240 54.110 56.329 0.034 0.000 1.559 64 c CB -0.721 41.836 42.510 0.078 0.000 2.239 64 c HN 0.250 8.571 8.230 0.152 0.000 0.488 65 W N 3.249 124.622 121.300 0.121 0.000 3.025 65 W HA 0.306 nan 4.660 nan 0.000 0.343 65 W C -2.962 173.629 176.519 0.120 0.000 1.246 65 W CA -1.998 55.431 57.345 0.141 0.000 1.178 65 W CB 1.864 31.363 29.460 0.065 0.000 1.463 65 W HN 0.689 8.640 8.180 -0.382 0.000 0.578 66 S N -1.830 114.210 115.700 0.567 0.000 2.565 66 S HA 0.379 nan 4.470 nan 0.000 0.274 66 S C -1.434 173.276 174.600 0.184 0.000 1.144 66 S CA -0.456 57.993 58.200 0.416 0.000 0.849 66 S CB 1.685 65.105 63.200 0.366 0.000 1.103 66 S HN -0.299 8.287 8.310 0.460 0.000 0.455 67 Y N 1.909 122.417 120.300 0.345 0.000 2.299 67 Y HA -0.039 nan 4.550 nan 0.000 0.335 67 Y C -0.409 175.581 175.900 0.150 0.000 1.287 67 Y CA 0.703 58.924 58.100 0.201 0.000 1.424 67 Y CB 1.005 39.588 38.460 0.204 0.000 1.326 67 Y HN 0.248 8.846 8.280 0.530 0.000 0.567 68 V N 1.453 121.491 119.914 0.206 0.000 2.350 68 V HA 0.106 nan 4.120 nan 0.000 0.276 68 V C -0.397 175.746 176.094 0.082 0.000 1.028 68 V CA -0.679 61.659 62.300 0.064 0.000 0.860 68 V CB 0.090 31.825 31.823 -0.147 0.000 0.990 68 V HN 0.042 8.373 8.190 0.234 0.000 0.453 69 G N 8.514 117.420 108.800 0.176 0.000 2.741 69 G HA2 -0.355 nan 3.960 nan 0.000 0.222 69 G HA3 -0.355 nan 3.960 nan 0.000 0.222 69 G C -2.167 172.860 174.900 0.212 0.000 1.364 69 G CA -0.438 44.781 45.100 0.198 0.000 0.866 69 G HN 0.220 8.578 8.290 0.240 0.075 0.555 70 R N 1.604 122.019 120.500 -0.141 0.000 2.210 70 R HA 0.092 nan 4.340 nan 0.000 0.338 70 R C 0.780 176.958 176.300 -0.203 0.000 1.062 70 R CA -0.611 55.152 56.100 -0.562 0.000 0.902 70 R CB 0.300 29.711 30.300 -1.481 0.000 1.050 70 R HN 0.011 8.062 8.270 -0.168 0.117 0.461 71 I N 1.202 121.712 120.570 -0.099 0.000 3.728 71 I HA 0.163 nan 4.170 nan 0.000 0.307 71 I C -0.582 175.466 176.117 -0.116 0.000 1.276 71 I CA 0.087 61.354 61.300 -0.056 0.000 1.285 71 I CB 0.318 38.247 38.000 -0.120 0.000 1.038 71 I HN 0.430 8.918 8.210 -0.062 -0.315 0.445 72 S N -2.252 113.344 115.700 -0.173 0.000 2.968 72 S HA -0.277 nan 4.470 nan 0.000 0.857 72 S C -0.337 174.202 174.600 -0.103 0.000 0.949 72 S CA 0.504 58.616 58.200 -0.145 0.000 1.383 72 S CB -0.217 62.907 63.200 -0.127 0.000 0.988 72 S HN -0.374 7.737 8.310 -0.229 0.061 0.236 73 G N 3.015 111.781 108.800 -0.058 0.000 2.660 73 G HA2 -0.350 nan 3.960 nan 0.000 0.247 73 G HA3 -0.350 nan 3.960 nan 0.000 0.247 73 G C -2.269 172.544 174.900 -0.145 0.000 1.328 73 G CA -0.678 44.391 45.100 -0.052 0.000 0.884 73 G HN 0.169 8.808 8.290 -0.029 -0.367 0.531 74 A N 1.073 123.726 122.820 -0.278 0.000 2.409 74 A HA 0.349 nan 4.320 nan 0.000 0.262 74 A C -0.862 176.538 177.584 -0.308 0.000 1.113 74 A CA 0.326 51.957 52.037 -0.676 0.000 0.790 74 A CB 0.203 18.834 19.000 -0.614 0.000 1.046 74 A HN 0.031 8.086 8.150 -0.159 0.000 0.496 75 Q N 3.390 123.072 119.800 -0.197 0.000 2.347 75 Q HA 0.266 nan 4.340 nan 0.000 0.271 75 Q C -1.753 174.375 176.000 0.214 0.000 1.064 75 Q CA -1.659 54.160 55.803 0.026 0.000 0.800 75 Q CB 2.802 31.581 28.738 0.068 0.000 1.304 75 Q HN 0.684 8.796 8.270 -0.264 0.000 0.438 76 Q N 1.760 121.820 119.800 0.435 0.000 2.260 76 Q HA 0.564 nan 4.340 nan 0.000 0.242 76 Q C -1.418 174.813 176.000 0.384 0.000 0.932 76 Q CA -0.425 55.637 55.803 0.433 0.000 0.891 76 Q CB 2.041 31.085 28.738 0.509 0.000 1.222 76 Q HN 0.287 8.923 8.270 0.610 0.000 0.453 77 V N 1.954 121.977 119.914 0.182 0.000 2.409 77 V HA 0.337 nan 4.120 nan 0.000 0.290 77 V C -1.795 174.062 176.094 -0.396 0.000 1.017 77 V CA -1.160 61.104 62.300 -0.059 0.000 0.841 77 V CB 1.586 33.436 31.823 0.044 0.000 1.003 77 V HN 0.264 8.623 8.190 0.281 0.000 0.426 78 S N 6.609 121.667 115.700 -1.070 0.000 2.452 78 S HA 0.654 nan 4.470 nan 0.000 0.284 78 S C -1.083 173.038 174.600 -0.799 0.000 1.171 78 S CA -0.940 56.412 58.200 -1.413 0.000 1.064 78 S CB 0.935 62.882 63.200 -2.087 0.000 0.967 78 S HN 0.203 7.737 8.310 -1.295 0.000 0.484 79 L N 7.873 128.723 121.223 -0.621 0.000 2.495 79 L HA 0.223 nan 4.340 nan 0.000 0.248 79 L C -1.225 175.454 176.870 -0.318 0.000 1.229 79 L CA -1.209 53.427 54.840 -0.340 0.000 0.942 79 L CB 0.277 42.203 42.059 -0.223 0.000 1.242 79 L HN 0.386 8.157 8.230 -0.766 0.000 0.484 80 Q N 3.693 123.320 119.800 -0.289 0.000 2.436 80 Q HA -0.265 nan 4.340 nan 0.000 0.326 80 Q C 0.316 176.220 176.000 -0.160 0.000 1.079 80 Q CA 0.764 56.445 55.803 -0.202 0.000 1.049 80 Q CB 1.198 29.864 28.738 -0.119 0.000 1.047 80 Q HN -0.417 7.680 8.270 -0.288 0.000 0.386 81 A N 7.940 130.672 122.820 -0.148 0.000 1.896 81 A HA -0.383 nan 4.320 nan 0.000 0.220 81 A C 0.083 177.584 177.584 -0.137 0.000 1.206 81 A CA 2.770 54.724 52.037 -0.139 0.000 0.647 81 A CB -0.136 18.801 19.000 -0.106 0.000 0.828 81 A HN 0.643 8.608 8.150 -0.146 0.097 0.455 82 N N -3.051 115.587 118.700 -0.104 0.000 2.817 82 N HA 0.052 nan 4.740 nan 0.000 0.234 82 N C -0.434 175.034 175.510 -0.069 0.000 1.066 82 N CA -0.161 52.834 53.050 -0.092 0.000 0.926 82 N CB -1.021 37.423 38.487 -0.073 0.000 1.176 82 N HN 0.015 8.342 8.380 -0.089 0.000 0.506 83 G N -0.599 108.175 108.800 -0.044 0.000 3.511 83 G HA2 -0.054 nan 3.960 nan 0.000 0.218 83 G HA3 -0.054 nan 3.960 nan 0.000 0.218 83 G C -0.645 174.319 174.900 0.108 0.000 1.001 83 G CA 0.708 45.816 45.100 0.013 0.000 0.877 83 G HN -0.329 7.910 8.290 -0.086 0.000 0.450 84 c N 0.735 119.345 118.600 0.017 0.000 3.392 84 c HA 0.322 nan 4.570 nan 0.000 0.301 84 c C 0.268 174.346 174.090 -0.019 0.000 1.354 84 c CA 0.456 56.816 56.329 0.051 0.000 1.732 84 c CB 1.450 43.935 42.510 -0.042 0.000 2.269 84 c HN 0.067 8.255 8.230 -0.070 0.000 0.673 85 V N 2.241 121.997 119.914 -0.264 0.000 2.055 85 V HA 0.003 nan 4.120 nan 0.000 0.248 85 V C -1.302 174.421 176.094 -0.618 0.000 1.476 85 V CA 0.165 62.250 62.300 -0.358 0.000 1.417 85 V CB -2.446 29.177 31.823 -0.334 0.000 1.465 85 V HN 0.116 8.120 8.190 -0.309 0.000 0.502 86 Y N 2.139 122.424 120.300 -0.026 0.000 2.442 86 Y HA 0.330 nan 4.550 nan 0.000 0.344 86 Y C 0.317 176.246 175.900 0.048 0.000 0.976 86 Y CA -1.092 57.021 58.100 0.022 0.000 1.040 86 Y CB 3.507 42.000 38.460 0.054 0.000 1.228 86 Y HN -0.525 7.724 8.280 0.031 0.050 0.451 87 H N 6.246 125.368 119.070 0.088 0.000 2.297 87 H HA -0.527 nan 4.556 nan 0.000 0.289 87 H C 1.565 176.927 175.328 0.056 0.000 1.105 87 H CA 4.628 60.694 56.048 0.030 0.000 1.219 87 H CB 0.193 29.948 29.762 -0.013 0.000 1.351 87 H HN 0.731 9.163 8.280 0.253 0.000 0.481 88 G N -4.219 104.661 108.800 0.133 0.000 2.422 88 G HA2 -0.375 nan 3.960 nan 0.000 0.218 88 G HA3 -0.375 nan 3.960 nan 0.000 0.218 88 G C 1.128 176.081 174.900 0.090 0.000 1.146 88 G CA 2.061 47.205 45.100 0.075 0.000 0.769 88 G HN 0.474 8.900 8.290 0.228 0.000 0.547 89 T N 5.612 120.251 114.554 0.142 0.000 2.777 89 T HA -0.223 nan 4.350 nan 0.000 0.266 89 T C 2.178 176.939 174.700 0.102 0.000 1.040 89 T CA 4.454 66.635 62.100 0.135 0.000 1.141 89 T CB -0.565 68.411 68.868 0.181 0.000 0.868 89 T HN -0.663 7.704 8.240 0.211 0.000 0.444 90 I N 1.804 122.391 120.570 0.029 0.000 2.163 90 I HA -0.574 nan 4.170 nan 0.000 0.243 90 I C 1.424 177.505 176.117 -0.061 0.000 1.085 90 I CA 4.998 66.271 61.300 -0.045 0.000 1.347 90 I CB -0.267 37.666 38.000 -0.112 0.000 1.044 90 I HN 0.077 8.311 8.210 0.040 0.000 0.408 91 I N -1.387 119.124 120.570 -0.098 0.000 2.226 91 I HA -0.646 nan 4.170 nan 0.000 0.245 91 I C 1.658 177.777 176.117 0.002 0.000 1.100 91 I CA 4.267 65.515 61.300 -0.087 0.000 1.374 91 I CB -0.445 37.474 38.000 -0.134 0.000 1.057 91 I HN -0.472 7.655 8.210 -0.138 0.000 0.413 92 H N 0.689 119.730 119.070 -0.048 0.000 2.319 92 H HA -0.457 nan 4.556 nan 0.000 0.299 92 H C 2.349 177.612 175.328 -0.109 0.000 1.092 92 H CA 4.629 60.641 56.048 -0.060 0.000 1.302 92 H CB 0.235 30.024 29.762 0.046 0.000 1.373 92 H HN -0.298 8.010 8.280 0.159 0.067 0.497 93 E N -1.832 118.497 120.200 0.214 0.000 2.072 93 E HA -0.286 nan 4.350 nan 0.000 0.191 93 E C 2.705 179.393 176.600 0.147 0.000 0.985 93 E CA 2.328 58.865 56.400 0.228 0.000 0.801 93 E CB -0.469 29.346 29.700 0.191 0.000 0.750 93 E HN -0.170 8.331 8.360 0.235 0.000 0.452 94 L N -0.625 120.641 121.223 0.072 0.000 2.131 94 L HA -0.310 nan 4.340 nan 0.000 0.210 94 L C 2.293 179.240 176.870 0.128 0.000 1.092 94 L CA 2.767 57.663 54.840 0.094 0.000 0.759 94 L CB -0.301 41.773 42.059 0.024 0.000 0.903 94 L HN -0.072 8.180 8.230 0.036 0.000 0.435 95 M N -1.333 118.291 119.600 0.039 0.000 2.296 95 M HA -0.452 nan 4.480 nan 0.000 0.265 95 M C 1.767 178.151 176.300 0.141 0.000 1.064 95 M CA 3.481 58.799 55.300 0.030 0.000 1.109 95 M CB -0.236 32.280 32.600 -0.141 0.000 1.396 95 M HN 0.151 8.334 8.290 -0.016 0.098 0.430 96 H N -1.058 118.062 119.070 0.084 0.000 2.299 96 H HA -0.215 nan 4.556 nan 0.000 0.302 96 H C 2.436 177.863 175.328 0.165 0.000 1.078 96 H CA 3.042 59.134 56.048 0.073 0.000 1.323 96 H CB -0.172 29.631 29.762 0.068 0.000 1.381 96 H HN -0.552 7.612 8.280 0.013 0.123 0.498 97 A N -0.024 123.014 122.820 0.362 0.000 1.948 97 A HA -0.285 nan 4.320 nan 0.000 0.220 97 A C 2.222 180.107 177.584 0.503 0.000 1.177 97 A CA 3.117 55.401 52.037 0.411 0.000 0.636 97 A CB -0.888 18.303 19.000 0.318 0.000 0.815 97 A HN -0.370 7.982 8.150 0.336 0.000 0.449 98 I N -5.168 115.628 120.570 0.377 0.000 2.454 98 I HA -0.455 nan 4.170 nan 0.000 0.254 98 I C 0.150 176.564 176.117 0.495 0.000 1.156 98 I CA 2.935 64.495 61.300 0.433 0.000 1.433 98 I CB 0.124 38.290 38.000 0.277 0.000 1.082 98 I HN -0.144 8.153 8.210 0.299 0.093 0.432 99 G N -4.281 104.696 108.800 0.294 0.000 2.240 99 G HA2 -0.231 nan 3.960 nan 0.000 0.181 99 G HA3 -0.231 nan 3.960 nan 0.000 0.181 99 G C -1.688 172.935 174.900 -0.461 0.000 1.028 99 G CA -0.480 44.587 45.100 -0.056 0.000 0.760 99 G HN -0.251 8.070 8.290 0.312 0.156 0.508 100 F N -0.737 119.151 119.950 -0.103 0.000 2.492 100 F HA 0.875 nan 4.527 nan 0.000 0.327 100 F C -1.150 174.548 175.800 -0.169 0.000 1.079 100 F CA -1.406 56.492 58.000 -0.169 0.000 0.967 100 F CB 2.747 41.703 39.000 -0.073 0.000 1.169 100 F HN -0.576 7.881 8.300 0.262 0.000 0.472 101 Y N 1.059 121.455 120.300 0.160 0.000 2.534 101 Y HA 0.312 nan 4.550 nan 0.000 0.338 101 Y C -0.048 175.841 175.900 -0.019 0.000 1.279 101 Y CA -0.990 57.114 58.100 0.006 0.000 1.436 101 Y CB 1.631 40.050 38.460 -0.067 0.000 1.573 101 Y HN 0.284 8.619 8.280 0.091 0.000 0.567 102 H N -1.161 117.993 119.070 0.140 0.000 2.690 102 H HA -0.055 nan 4.556 nan 0.000 0.365 102 H C 0.375 175.557 175.328 -0.244 0.000 1.142 102 H CA 0.668 56.602 56.048 -0.189 0.000 1.417 102 H CB 1.125 30.501 29.762 -0.644 0.000 1.446 102 H HN 0.321 8.597 8.280 -0.007 0.000 0.599 103 E N 2.166 122.302 120.200 -0.105 0.000 2.072 103 E HA -0.266 nan 4.350 nan 0.000 0.190 103 E C 1.730 178.150 176.600 -0.299 0.000 0.982 103 E CA 2.927 59.200 56.400 -0.212 0.000 0.803 103 E CB 0.242 29.825 29.700 -0.195 0.000 0.755 103 E HN 0.154 8.389 8.360 -0.000 0.125 0.453 104 H N -6.576 112.301 119.070 -0.321 0.000 2.563 104 H HA 0.093 nan 4.556 nan 0.000 0.272 104 H C 0.144 175.550 175.328 0.131 0.000 1.005 104 H CA 0.863 56.832 56.048 -0.132 0.000 1.171 104 H CB -1.135 28.436 29.762 -0.318 0.000 1.351 104 H HN 0.233 8.241 8.280 -0.453 0.000 0.602 105 T N -5.241 109.231 114.554 -0.135 0.000 3.129 105 T HA 0.248 nan 4.350 nan 0.000 0.267 105 T C -0.268 174.464 174.700 0.054 0.000 1.018 105 T CA -1.633 60.462 62.100 -0.008 0.000 0.903 105 T CB 0.035 68.846 68.868 -0.095 0.000 1.067 105 T HN -0.569 7.444 8.240 -0.265 0.068 0.549 106 R N 1.853 122.439 120.500 0.143 0.000 2.734 106 R HA -0.082 nan 4.340 nan 0.000 0.266 106 R C 1.597 178.034 176.300 0.229 0.000 1.044 106 R CA 1.123 57.359 56.100 0.227 0.000 1.128 106 R CB 0.424 30.955 30.300 0.384 0.000 1.010 106 R HN -0.581 7.723 8.270 0.153 0.058 0.461 107 M N 1.762 121.480 119.600 0.196 0.000 2.202 107 M HA -0.366 nan 4.480 nan 0.000 0.262 107 M C 0.938 177.376 176.300 0.230 0.000 1.063 107 M CA 3.771 59.165 55.300 0.157 0.000 1.097 107 M CB -0.170 32.478 32.600 0.081 0.000 1.382 107 M HN 0.867 9.244 8.290 0.145 0.000 0.413 108 D N -3.970 116.641 120.400 0.351 0.000 2.336 108 D HA 0.122 nan 4.640 nan 0.000 0.228 108 D C 0.969 177.421 176.300 0.254 0.000 1.120 108 D CA -0.852 53.313 54.000 0.275 0.000 0.839 108 D CB -0.993 39.975 40.800 0.280 0.000 0.932 108 D HN -0.393 8.256 8.370 0.496 0.019 0.509 109 R N -0.462 120.198 120.500 0.266 0.000 2.127 109 R HA -0.341 nan 4.340 nan 0.000 0.238 109 R C 1.092 177.437 176.300 0.076 0.000 1.134 109 R CA 3.282 59.513 56.100 0.218 0.000 0.975 109 R CB -0.736 29.777 30.300 0.355 0.000 0.865 109 R HN -0.107 8.153 8.270 0.275 0.175 0.447 110 D N -2.299 118.146 120.400 0.075 0.000 2.310 110 D HA -0.202 nan 4.640 nan 0.000 0.212 110 D C 0.912 177.175 176.300 -0.062 0.000 0.965 110 D CA 2.069 56.081 54.000 0.021 0.000 0.879 110 D CB -0.954 39.864 40.800 0.031 0.000 0.921 110 D HN 0.329 8.748 8.370 0.105 0.014 0.510 111 N N -2.523 116.103 118.700 -0.124 0.000 2.459 111 N HA -0.121 nan 4.740 nan 0.000 0.181 111 N C 0.374 175.517 175.510 -0.612 0.000 1.046 111 N CA 1.768 54.596 53.050 -0.371 0.000 0.904 111 N CB 0.322 38.491 38.487 -0.529 0.000 0.964 111 N HN -0.161 8.039 8.380 -0.034 0.159 0.444 112 Y N -4.424 115.688 120.300 -0.313 0.000 2.589 112 Y HA 0.095 nan 4.550 nan 0.000 0.271 112 Y C -0.696 175.194 175.900 -0.017 0.000 1.107 112 Y CA 1.342 59.250 58.100 -0.321 0.000 1.273 112 Y CB 2.081 39.886 38.460 -1.092 0.000 1.266 112 Y HN -0.279 7.733 8.280 -0.133 0.188 0.504 113 V N -6.938 113.044 119.914 0.114 0.000 3.130 113 V HA 0.696 nan 4.120 nan 0.000 0.310 113 V C -1.666 174.460 176.094 0.054 0.000 1.158 113 V CA -2.619 59.773 62.300 0.153 0.000 1.029 113 V CB 3.328 35.312 31.823 0.270 0.000 1.057 113 V HN -0.381 7.832 8.190 0.040 0.000 0.436 114 T N 2.059 116.619 114.554 0.011 0.000 2.829 114 T HA 0.470 nan 4.350 nan 0.000 0.280 114 T C -1.324 173.298 174.700 -0.130 0.000 0.999 114 T CA -1.064 61.008 62.100 -0.046 0.000 0.983 114 T CB 2.168 71.007 68.868 -0.047 0.000 0.968 114 T HN 0.311 8.561 8.240 0.018 0.000 0.446 115 I N 3.936 124.358 120.570 -0.246 0.000 2.321 115 I HA 0.334 nan 4.170 nan 0.000 0.291 115 I C -0.365 175.443 176.117 -0.515 0.000 0.998 115 I CA -2.738 58.227 61.300 -0.559 0.000 1.227 115 I CB -0.378 37.014 38.000 -1.013 0.000 1.368 115 I HN 0.312 8.413 8.210 -0.182 0.000 0.466 116 N N 9.615 128.075 118.700 -0.399 0.000 2.605 116 N HA 0.094 nan 4.740 nan 0.000 0.258 116 N C 0.798 176.178 175.510 -0.217 0.000 1.156 116 N CA -1.176 51.745 53.050 -0.216 0.000 1.008 116 N CB -1.517 36.898 38.487 -0.121 0.000 1.354 116 N HN 0.526 8.554 8.380 -0.393 0.116 0.509 117 Y N 3.150 123.391 120.300 -0.099 0.000 2.315 117 Y HA -0.492 nan 4.550 nan 0.000 0.288 117 Y C 1.497 177.393 175.900 -0.007 0.000 1.154 117 Y CA 4.239 62.303 58.100 -0.061 0.000 1.229 117 Y CB -0.347 38.087 38.460 -0.043 0.000 0.980 117 Y HN -0.385 7.833 8.280 -0.067 0.022 0.540 118 Q N -1.338 118.535 119.800 0.123 0.000 2.291 118 Q HA -0.234 nan 4.340 nan 0.000 0.205 118 Q C 0.196 176.243 176.000 0.078 0.000 0.970 118 Q CA 2.331 58.188 55.803 0.089 0.000 0.876 118 Q CB -1.070 27.704 28.738 0.059 0.000 0.935 118 Q HN 0.300 8.598 8.270 0.100 0.032 0.455 119 N N -1.529 117.209 118.700 0.063 0.000 2.236 119 N HA 0.160 nan 4.740 nan 0.000 0.196 119 N C -1.843 173.742 175.510 0.125 0.000 1.114 119 N CA -0.137 52.957 53.050 0.075 0.000 0.859 119 N CB 1.614 40.129 38.487 0.047 0.000 0.982 119 N HN -0.322 7.929 8.380 0.036 0.151 0.493 120 V N 0.231 120.235 119.914 0.150 0.000 2.498 120 V HA 0.029 nan 4.120 nan 0.000 0.279 120 V C 0.087 176.321 176.094 0.233 0.000 1.048 120 V CA -0.623 61.827 62.300 0.249 0.000 0.967 120 V CB -0.163 31.842 31.823 0.302 0.000 0.988 120 V HN -0.685 7.410 8.190 0.132 0.175 0.473 121 D N 8.441 128.997 120.400 0.259 0.000 2.520 121 D HA 0.043 nan 4.640 nan 0.000 0.243 121 D C 0.260 176.658 176.300 0.164 0.000 1.160 121 D CA -1.016 53.103 54.000 0.199 0.000 0.877 121 D CB 1.665 42.602 40.800 0.228 0.000 1.150 121 D HN 0.423 8.991 8.370 0.330 0.000 0.494 122 P HA -0.166 nan 4.420 nan 0.000 0.218 122 P C 0.587 177.932 177.300 0.074 0.000 1.146 122 P CA 1.957 65.115 63.100 0.097 0.000 0.813 122 P CB 0.133 31.878 31.700 0.074 0.000 0.778 123 S N -2.613 113.129 115.700 0.071 0.000 2.593 123 S HA 0.006 nan 4.470 nan 0.000 0.217 123 S C 0.891 175.505 174.600 0.024 0.000 0.966 123 S CA 1.564 59.792 58.200 0.046 0.000 0.914 123 S CB 0.181 63.411 63.200 0.050 0.000 0.776 123 S HN -0.215 8.430 8.310 0.085 -0.283 0.523 124 M N 1.575 121.192 119.600 0.029 0.000 2.347 124 M HA 0.289 nan 4.480 nan 0.000 0.324 124 M C 0.540 176.797 176.300 -0.072 0.000 1.028 124 M CA -0.636 54.614 55.300 -0.084 0.000 0.988 124 M CB 1.966 34.491 32.600 -0.124 0.000 1.528 124 M HN 0.022 8.164 8.290 0.075 0.193 0.550 125 T N -0.768 113.841 114.554 0.092 0.000 2.803 125 T HA -0.279 nan 4.350 nan 0.000 0.269 125 T C 1.829 176.663 174.700 0.224 0.000 1.052 125 T CA 4.298 66.550 62.100 0.253 0.000 1.136 125 T CB -0.730 68.268 68.868 0.216 0.000 0.864 125 T HN -0.195 8.097 8.240 0.086 0.000 0.467 126 S N 1.631 117.365 115.700 0.057 0.000 2.507 126 S HA -0.183 nan 4.470 nan 0.000 0.235 126 S C 1.740 176.329 174.600 -0.018 0.000 0.988 126 S CA 3.032 61.250 58.200 0.030 0.000 0.944 126 S CB -0.601 62.590 63.200 -0.017 0.000 0.762 126 S HN 0.011 8.306 8.310 0.014 0.023 0.526 127 N N 2.400 121.001 118.700 -0.164 0.000 2.520 127 N HA -0.207 nan 4.740 nan 0.000 0.185 127 N C 0.629 176.009 175.510 -0.217 0.000 1.068 127 N CA 2.685 55.552 53.050 -0.305 0.000 0.911 127 N CB -0.028 37.983 38.487 -0.794 0.000 0.961 127 N HN -0.319 7.878 8.380 -0.210 0.057 0.446 128 F N -3.315 116.698 119.950 0.104 0.000 2.641 128 F HA 0.087 nan 4.527 nan 0.000 0.302 128 F C -0.869 175.017 175.800 0.144 0.000 1.098 128 F CA -0.547 57.557 58.000 0.172 0.000 1.318 128 F CB 0.075 39.182 39.000 0.177 0.000 1.035 128 F HN -0.625 7.770 8.300 0.248 0.053 0.551 129 D N 1.254 121.779 120.400 0.209 0.000 2.458 129 D HA -0.149 nan 4.640 nan 0.000 0.243 129 D C -0.327 175.993 176.300 0.034 0.000 1.146 129 D CA 1.524 55.583 54.000 0.099 0.000 0.877 129 D CB 0.411 41.213 40.800 0.003 0.000 1.176 129 D HN -0.546 7.734 8.370 0.137 0.172 0.461 130 I N 1.795 122.381 120.570 0.028 0.000 2.710 130 I HA -0.228 nan 4.170 nan 0.000 0.286 130 I C 0.524 176.561 176.117 -0.132 0.000 1.181 130 I CA 0.580 61.870 61.300 -0.017 0.000 1.430 130 I CB 0.679 38.684 38.000 0.008 0.000 1.367 130 I HN 0.035 8.279 8.210 0.057 0.000 0.577 131 D N 9.939 130.230 120.400 -0.182 0.000 2.498 131 D HA -0.031 nan 4.640 nan 0.000 0.229 131 D C -0.028 176.114 176.300 -0.263 0.000 1.188 131 D CA 0.936 54.740 54.000 -0.326 0.000 1.028 131 D CB -1.546 38.979 40.800 -0.459 0.000 1.087 131 D HN 0.248 8.544 8.370 -0.124 0.000 0.510 132 T N 1.643 116.009 114.554 -0.315 0.000 2.759 132 T HA -0.211 nan 4.350 nan 0.000 0.269 132 T C 0.595 175.144 174.700 -0.252 0.000 1.042 132 T CA 3.083 64.975 62.100 -0.346 0.000 1.140 132 T CB 0.243 68.766 68.868 -0.575 0.000 0.864 132 T HN -0.360 7.648 8.240 -0.341 0.027 0.455 133 Y N 2.275 122.488 120.300 -0.146 0.000 2.880 133 Y HA 0.189 nan 4.550 nan 0.000 0.329 133 Y C -1.971 173.872 175.900 -0.095 0.000 1.156 133 Y CA -3.291 54.741 58.100 -0.113 0.000 1.348 133 Y CB -1.862 36.539 38.460 -0.098 0.000 1.280 133 Y HN -0.148 7.906 8.280 -0.341 0.022 0.516 134 S N -0.374 115.356 115.700 0.049 0.000 2.615 134 S HA 0.604 nan 4.470 nan 0.000 0.269 134 S C -1.847 172.708 174.600 -0.076 0.000 1.161 134 S CA -1.400 56.829 58.200 0.049 0.000 0.817 134 S CB 3.566 66.800 63.200 0.056 0.000 1.131 134 S HN -0.564 7.753 8.310 0.012 0.000 0.467 135 R N -1.509 118.942 120.500 -0.081 0.000 2.628 135 R HA 0.446 nan 4.340 nan 0.000 0.288 135 R C -1.084 175.174 176.300 -0.069 0.000 0.980 135 R CA -1.009 55.017 56.100 -0.123 0.000 0.891 135 R CB 2.551 32.825 30.300 -0.044 0.000 1.188 135 R HN 0.438 8.692 8.270 -0.027 0.000 0.450 136 Y N 1.397 121.742 120.300 0.074 0.000 2.314 136 Y HA 0.031 nan 4.550 nan 0.000 0.334 136 Y C 0.425 176.377 175.900 0.085 0.000 1.266 136 Y CA 0.864 59.018 58.100 0.090 0.000 1.391 136 Y CB 0.517 39.027 38.460 0.083 0.000 1.306 136 Y HN 0.164 8.333 8.280 -0.185 0.000 0.558 137 V N -3.105 116.985 119.914 0.294 0.000 2.575 137 V HA 0.303 nan 4.120 nan 0.000 0.281 137 V C -0.138 176.057 176.094 0.167 0.000 1.087 137 V CA -1.281 61.143 62.300 0.207 0.000 1.193 137 V CB -0.437 31.519 31.823 0.221 0.000 1.426 137 V HN 0.588 8.977 8.190 0.331 0.000 0.623 138 G N -0.178 108.704 108.800 0.137 0.000 2.175 138 G HA2 -0.181 nan 3.960 nan 0.000 0.244 138 G HA3 -0.181 nan 3.960 nan 0.000 0.244 138 G C -0.660 174.272 174.900 0.054 0.000 0.982 138 G CA 0.244 45.396 45.100 0.086 0.000 0.641 138 G HN -0.017 8.368 8.290 0.158 0.000 0.527 139 E N -0.233 119.996 120.200 0.048 0.000 2.272 139 E HA 0.285 nan 4.350 nan 0.000 0.269 139 E C -1.275 175.292 176.600 -0.055 0.000 0.877 139 E CA -1.295 55.108 56.400 0.004 0.000 0.755 139 E CB 2.142 31.850 29.700 0.013 0.000 1.192 139 E HN -0.241 8.122 8.360 0.086 0.048 0.422 140 D N 2.152 122.508 120.400 -0.073 0.000 2.377 140 D HA 0.031 nan 4.640 nan 0.000 0.245 140 D C -0.797 175.419 176.300 -0.140 0.000 1.196 140 D CA -0.389 53.545 54.000 -0.111 0.000 0.962 140 D CB 0.881 41.654 40.800 -0.044 0.000 1.127 140 D HN 0.209 8.553 8.370 -0.044 0.000 0.471 141 Y N -0.454 119.602 120.300 -0.406 0.000 2.712 141 Y HA -0.286 nan 4.550 nan 0.000 0.333 141 Y C -0.365 175.191 175.900 -0.573 0.000 1.225 141 Y CA 1.786 59.507 58.100 -0.632 0.000 1.499 141 Y CB 0.546 38.154 38.460 -1.421 0.000 1.288 141 Y HN 0.180 8.373 8.280 -0.146 0.000 0.575 142 Q N 6.778 126.279 119.800 -0.499 0.000 2.337 142 Q HA 0.268 nan 4.340 nan 0.000 0.264 142 Q C 0.039 175.847 176.000 -0.319 0.000 1.007 142 Q CA -1.632 53.992 55.803 -0.297 0.000 0.727 142 Q CB 1.508 30.154 28.738 -0.153 0.000 1.256 142 Q HN 0.254 8.309 8.270 -0.811 -0.272 0.467 143 Y N 4.340 124.489 120.300 -0.252 0.000 2.241 143 Y HA -0.362 nan 4.550 nan 0.000 0.286 143 Y C 0.665 176.203 175.900 -0.604 0.000 1.166 143 Y CA 3.671 61.443 58.100 -0.547 0.000 1.203 143 Y CB -0.083 37.951 38.460 -0.709 0.000 0.977 143 Y HN 0.480 8.581 8.280 -0.298 0.000 0.529 144 Y N -7.391 112.920 120.300 0.018 0.000 2.532 144 Y HA 0.032 nan 4.550 nan 0.000 0.283 144 Y C -0.274 175.635 175.900 0.016 0.000 1.181 144 Y CA -1.557 56.544 58.100 0.001 0.000 1.256 144 Y CB -1.282 37.189 38.460 0.018 0.000 1.112 144 Y HN -0.377 7.770 8.280 -0.189 0.020 0.521 145 S N 0.175 115.941 115.700 0.109 0.000 2.566 145 S HA -0.152 nan 4.470 nan 0.000 0.280 145 S C 1.435 176.120 174.600 0.142 0.000 1.343 145 S CA 0.706 58.953 58.200 0.078 0.000 1.036 145 S CB 1.479 64.679 63.200 0.000 0.000 0.866 145 S HN -0.586 7.561 8.310 0.026 0.179 0.526 146 I N 6.305 126.935 120.570 0.099 0.000 2.756 146 I HA -0.171 nan 4.170 nan 0.000 0.262 146 I C 0.243 176.514 176.117 0.257 0.000 1.225 146 I CA 1.301 62.687 61.300 0.144 0.000 1.472 146 I CB 0.391 38.435 38.000 0.073 0.000 1.094 146 I HN 0.510 9.226 8.210 0.045 -0.479 0.454 147 M N -3.045 116.646 119.600 0.151 0.000 2.494 147 M HA 0.145 nan 4.480 nan 0.000 0.232 147 M C -0.552 175.933 176.300 0.308 0.000 1.137 147 M CA -1.550 53.839 55.300 0.148 0.000 1.012 147 M CB -1.988 30.579 32.600 -0.055 0.000 1.567 147 M HN -0.512 7.779 8.290 0.063 0.036 0.486 148 H N 1.519 120.731 119.070 0.238 0.000 2.472 148 H HA 0.205 nan 4.556 nan 0.000 0.335 148 H C -1.644 173.869 175.328 0.308 0.000 1.136 148 H CA -0.259 55.957 56.048 0.281 0.000 1.264 148 H CB 2.657 32.516 29.762 0.161 0.000 1.486 148 H HN -0.647 7.694 8.280 0.378 0.166 0.517 149 Y N 1.797 122.171 120.300 0.124 0.000 2.480 149 Y HA 0.090 nan 4.550 nan 0.000 0.323 149 Y C 0.306 176.243 175.900 0.063 0.000 1.267 149 Y CA -2.380 55.682 58.100 -0.063 0.000 1.336 149 Y CB 2.136 40.363 38.460 -0.388 0.000 1.361 149 Y HN -0.564 7.642 8.280 -0.124 0.000 0.518 150 G N -1.827 107.028 108.800 0.092 0.000 2.547 150 G HA2 0.305 nan 3.960 nan 0.000 0.291 150 G HA3 0.305 nan 3.960 nan 0.000 0.291 150 G C 0.044 174.894 174.900 -0.083 0.000 1.211 150 G CA -1.038 44.053 45.100 -0.014 0.000 0.950 150 G HN 0.296 8.900 8.290 -0.006 -0.317 0.504 151 K N 1.234 121.478 120.400 -0.259 0.000 2.281 151 K HA -0.349 nan 4.320 nan 0.000 0.203 151 K C 0.921 177.202 176.600 -0.531 0.000 1.046 151 K CA 3.087 59.114 56.287 -0.432 0.000 0.938 151 K CB 0.058 32.162 32.500 -0.660 0.000 0.737 151 K HN 0.014 8.103 8.250 -0.269 0.000 0.458 152 Y N -4.940 115.181 120.300 -0.298 0.000 2.531 152 Y HA 0.261 nan 4.550 nan 0.000 0.249 152 Y C -1.009 174.774 175.900 -0.195 0.000 1.168 152 Y CA -2.624 55.203 58.100 -0.454 0.000 1.226 152 Y CB -0.946 36.736 38.460 -1.297 0.000 1.177 152 Y HN -0.363 7.628 8.280 -0.398 0.051 0.527 153 S N 3.410 119.137 115.700 0.046 0.000 2.596 153 S HA -0.283 nan 4.470 nan 0.000 0.298 153 S C -0.616 174.086 174.600 0.170 0.000 1.255 153 S CA 2.968 61.134 58.200 -0.057 0.000 1.083 153 S CB 0.029 63.176 63.200 -0.089 0.000 0.837 153 S HN -0.687 7.568 8.310 0.003 0.057 0.499 154 F N -1.146 118.951 119.950 0.244 0.000 3.034 154 F HA -0.372 nan 4.527 nan 0.000 0.286 154 F C -0.778 175.173 175.800 0.252 0.000 0.804 154 F CA 0.611 58.752 58.000 0.235 0.000 1.161 154 F CB -2.680 36.454 39.000 0.224 0.000 1.317 154 F HN 0.221 8.259 8.300 -0.436 0.000 0.453 155 S N -0.071 115.839 115.700 0.350 0.000 2.572 155 S HA 0.149 nan 4.470 nan 0.000 0.279 155 S C 1.748 176.487 174.600 0.231 0.000 1.341 155 S CA 0.699 59.053 58.200 0.257 0.000 1.043 155 S CB 1.048 64.352 63.200 0.173 0.000 0.887 155 S HN -0.546 7.921 8.310 0.325 0.038 0.516 156 I N -1.734 118.942 120.570 0.176 0.000 3.291 156 I HA -0.015 nan 4.170 nan 0.000 0.279 156 I C 0.168 176.354 176.117 0.116 0.000 1.294 156 I CA 0.861 62.245 61.300 0.141 0.000 1.428 156 I CB 0.247 38.315 38.000 0.113 0.000 1.070 156 I HN 0.383 8.691 8.210 0.164 0.000 0.478 157 Q N 0.370 120.237 119.800 0.111 0.000 3.761 157 Q HA 0.256 nan 4.340 nan 0.000 0.206 157 Q C -2.193 173.833 176.000 0.043 0.000 0.900 157 Q CA -1.724 54.124 55.803 0.076 0.000 0.737 157 Q CB 1.486 30.247 28.738 0.038 0.000 1.454 157 Q HN -0.635 7.638 8.270 0.120 0.068 0.448 158 W N 4.775 126.019 121.300 -0.093 0.000 2.343 158 W HA -0.375 nan 4.660 nan 0.000 0.337 158 W C 0.341 176.586 176.519 -0.456 0.000 1.320 158 W CA 2.685 59.903 57.345 -0.211 0.000 1.290 158 W CB 0.375 29.760 29.460 -0.126 0.000 1.206 158 W HN 0.463 8.809 8.180 0.277 0.000 0.565 159 G N 2.288 110.225 108.800 -1.438 0.000 2.217 159 G HA2 -0.546 nan 3.960 nan 0.000 0.246 159 G HA3 -0.546 nan 3.960 nan 0.000 0.246 159 G C -1.258 173.125 174.900 -0.860 0.000 0.990 159 G CA 0.453 44.722 45.100 -1.384 0.000 0.627 159 G HN 0.192 6.940 8.290 -2.569 0.000 0.522 160 V N -0.027 119.574 119.914 -0.521 0.000 3.054 160 V HA 0.205 nan 4.120 nan 0.000 0.227 160 V C -0.074 176.020 176.094 0.000 0.000 1.252 160 V CA 1.644 63.852 62.300 -0.154 0.000 1.279 160 V CB 2.164 33.941 31.823 -0.076 0.000 1.118 160 V HN -0.336 7.473 8.190 -0.505 0.078 0.504 161 L N 0.132 121.361 121.223 0.010 0.000 2.265 161 L HA 0.086 nan 4.340 nan 0.000 0.288 161 L C -0.927 176.038 176.870 0.158 0.000 1.058 161 L CA -0.618 54.267 54.840 0.074 0.000 0.809 161 L CB 0.283 42.373 42.059 0.051 0.000 1.179 161 L HN -0.329 7.873 8.230 -0.047 0.000 0.429 162 E N 2.811 123.073 120.200 0.104 0.000 2.301 162 E HA 0.100 nan 4.350 nan 0.000 0.275 162 E C -0.328 176.249 176.600 -0.039 0.000 1.030 162 E CA 0.368 56.763 56.400 -0.008 0.000 0.852 162 E CB 1.325 30.941 29.700 -0.142 0.000 1.060 162 E HN 0.101 8.497 8.360 0.061 0.000 0.401 163 T N -2.394 112.126 114.554 -0.058 0.000 3.018 163 T HA 0.306 nan 4.350 nan 0.000 0.246 163 T C 0.069 174.653 174.700 -0.192 0.000 1.026 163 T CA 0.944 62.990 62.100 -0.090 0.000 1.081 163 T CB 1.693 70.606 68.868 0.075 0.000 0.970 163 T HN 0.927 9.011 8.240 -0.081 0.107 0.475 164 I N 2.571 123.076 120.570 -0.108 0.000 2.389 164 I HA 0.519 nan 4.170 nan 0.000 0.288 164 I C -1.252 174.824 176.117 -0.068 0.000 0.999 164 I CA -0.342 60.920 61.300 -0.063 0.000 1.129 164 I CB 2.322 40.374 38.000 0.087 0.000 1.288 164 I HN -0.724 7.426 8.210 -0.100 0.000 0.444 165 V N 7.098 126.979 119.914 -0.056 0.000 2.444 165 V HA 0.496 nan 4.120 nan 0.000 0.294 165 V C -2.449 173.634 176.094 -0.018 0.000 1.022 165 V CA -4.241 58.020 62.300 -0.065 0.000 0.850 165 V CB 2.072 33.849 31.823 -0.077 0.000 0.992 165 V HN 0.787 8.943 8.190 -0.056 0.000 0.426 166 P HA 0.352 nan 4.420 nan 0.000 0.275 166 P C -0.958 176.311 177.300 -0.052 0.000 1.227 166 P CA -0.062 62.999 63.100 -0.064 0.000 0.781 166 P CB 0.756 32.211 31.700 -0.408 0.000 0.906 167 L N 0.974 122.219 121.223 0.036 0.000 2.270 167 L HA -0.057 nan 4.340 nan 0.000 0.210 167 L C 0.664 177.525 176.870 -0.014 0.000 1.104 167 L CA 1.045 55.886 54.840 0.002 0.000 0.804 167 L CB 0.156 42.215 42.059 -0.000 0.000 0.937 167 L HN 0.521 8.740 8.230 0.151 0.101 0.450 168 Q N -1.986 117.817 119.800 0.005 0.000 2.299 168 Q HA -0.012 nan 4.340 nan 0.000 0.246 168 Q C -0.451 175.495 176.000 -0.091 0.000 0.935 168 Q CA -0.669 55.127 55.803 -0.012 0.000 0.887 168 Q CB 0.815 29.618 28.738 0.109 0.000 1.223 168 Q HN -0.797 7.476 8.270 0.054 0.028 0.439 169 N N 0.852 119.522 118.700 -0.050 0.000 2.492 169 N HA -0.157 nan 4.740 nan 0.000 0.262 169 N C 0.900 176.372 175.510 -0.063 0.000 1.202 169 N CA 1.180 54.198 53.050 -0.053 0.000 0.926 169 N CB 0.332 38.803 38.487 -0.026 0.000 1.078 169 N HN 0.302 8.669 8.380 -0.021 0.000 0.454 170 G N 3.633 112.393 108.800 -0.067 0.000 2.160 170 G HA2 -0.405 nan 3.960 nan 0.000 0.251 170 G HA3 -0.405 nan 3.960 nan 0.000 0.251 170 G C -0.695 174.168 174.900 -0.062 0.000 1.008 170 G CA 0.114 45.184 45.100 -0.050 0.000 0.724 170 G HN 0.431 8.681 8.290 -0.067 0.000 0.514 171 I N -0.015 120.461 120.570 -0.158 0.000 2.385 171 I HA 0.056 nan 4.170 nan 0.000 0.294 171 I C -0.981 175.058 176.117 -0.130 0.000 0.988 171 I CA -2.271 58.897 61.300 -0.220 0.000 1.265 171 I CB -0.151 37.449 38.000 -0.667 0.000 1.388 171 I HN -0.578 7.517 8.210 -0.191 0.000 0.480 172 D N 7.511 127.933 120.400 0.037 0.000 2.446 172 D HA 0.236 nan 4.640 nan 0.000 0.251 172 D C -0.921 175.422 176.300 0.071 0.000 1.137 172 D CA -1.179 52.824 54.000 0.006 0.000 0.890 172 D CB 0.969 41.769 40.800 -0.000 0.000 1.071 172 D HN 0.223 8.741 8.370 0.246 0.000 0.528 173 L N 4.855 126.047 121.223 -0.052 0.000 2.433 173 L HA 0.084 nan 4.340 nan 0.000 0.275 173 L C -0.517 176.326 176.870 -0.046 0.000 1.128 173 L CA 0.143 54.961 54.840 -0.036 0.000 0.875 173 L CB -0.101 41.914 42.059 -0.073 0.000 1.171 173 L HN 0.308 8.462 8.230 -0.127 0.000 0.463 174 T N -0.576 113.979 114.554 0.002 0.000 2.930 174 T HA 0.314 nan 4.350 nan 0.000 0.290 174 T C -0.879 173.756 174.700 -0.110 0.000 1.052 174 T CA -2.557 59.492 62.100 -0.085 0.000 1.017 174 T CB 2.992 71.787 68.868 -0.120 0.000 1.137 174 T HN 0.059 8.348 8.240 0.083 0.000 0.511 175 D N 1.734 121.940 120.400 -0.322 0.000 2.354 175 D HA 0.346 nan 4.640 nan 0.000 0.247 175 D C 0.294 176.347 176.300 -0.411 0.000 1.138 175 D CA -1.200 52.555 54.000 -0.409 0.000 0.958 175 D CB -0.137 40.246 40.800 -0.694 0.000 1.144 175 D HN -0.220 7.903 8.370 -0.411 0.000 0.458 176 P HA -0.206 nan 4.420 nan 0.000 0.217 176 P C 1.075 178.328 177.300 -0.079 0.000 1.151 176 P CA 2.451 65.522 63.100 -0.050 0.000 0.849 176 P CB 0.053 31.750 31.700 -0.005 0.000 0.787 177 Y N -6.932 113.326 120.300 -0.069 0.000 2.483 177 Y HA -0.120 nan 4.550 nan 0.000 0.291 177 Y C 0.427 176.251 175.900 -0.127 0.000 1.143 177 Y CA 1.115 59.134 58.100 -0.135 0.000 1.289 177 Y CB -1.628 36.590 38.460 -0.404 0.000 0.983 177 Y HN -0.073 8.063 8.280 -0.222 0.010 0.556 178 D N -1.897 118.297 120.400 -0.344 0.000 2.348 178 D HA 0.032 nan 4.640 nan 0.000 0.211 178 D C 0.038 176.277 176.300 -0.101 0.000 0.998 178 D CA 1.366 55.252 54.000 -0.190 0.000 0.873 178 D CB 0.568 41.199 40.800 -0.283 0.000 0.925 178 D HN -0.154 7.683 8.370 -0.596 0.176 0.524 179 K N 0.176 120.532 120.400 -0.072 0.000 2.249 179 K HA 0.142 nan 4.320 nan 0.000 0.280 179 K C -0.282 176.308 176.600 -0.018 0.000 1.033 179 K CA -1.317 54.951 56.287 -0.032 0.000 0.946 179 K CB 0.261 32.770 32.500 0.016 0.000 1.005 179 K HN -0.404 7.630 8.250 -0.080 0.168 0.469 180 A N 3.475 126.254 122.820 -0.070 0.000 1.975 180 A HA -0.107 nan 4.320 nan 0.000 0.215 180 A C -0.954 176.391 177.584 -0.399 0.000 1.170 180 A CA 1.651 53.544 52.037 -0.239 0.000 0.656 180 A CB 0.286 19.125 19.000 -0.269 0.000 0.821 180 A HN 0.359 8.475 8.150 -0.057 0.000 0.449 181 H N -6.339 112.799 119.070 0.114 0.000 2.990 181 H HA 0.297 nan 4.556 nan 0.000 0.336 181 H C -1.267 174.107 175.328 0.077 0.000 1.306 181 H CA -1.406 54.723 56.048 0.135 0.000 1.118 181 H CB 3.248 33.062 29.762 0.085 0.000 1.856 181 H HN -0.807 7.511 8.280 0.064 0.000 0.538 182 M N -1.290 118.426 119.600 0.193 0.000 2.255 182 M HA 0.224 nan 4.480 nan 0.000 0.336 182 M C -0.915 175.434 176.300 0.081 0.000 1.135 182 M CA 0.217 55.572 55.300 0.091 0.000 1.145 182 M CB 1.375 33.993 32.600 0.030 0.000 1.473 182 M HN 0.227 8.955 8.290 0.225 -0.303 0.462 183 L N -0.444 120.810 121.223 0.051 0.000 2.464 183 L HA -0.155 nan 4.340 nan 0.000 0.264 183 L C 1.433 178.310 176.870 0.012 0.000 1.199 183 L CA -0.062 54.803 54.840 0.041 0.000 0.818 183 L CB 0.180 42.264 42.059 0.041 0.000 1.102 183 L HN 0.040 8.583 8.230 0.044 -0.286 0.473 184 Q N 1.046 120.853 119.800 0.011 0.000 2.170 184 Q HA -0.222 nan 4.340 nan 0.000 0.203 184 Q C 1.478 177.474 176.000 -0.007 0.000 0.976 184 Q CA 3.533 59.336 55.803 0.000 0.000 0.858 184 Q CB -0.517 28.223 28.738 0.004 0.000 0.907 184 Q HN 0.567 8.850 8.270 0.022 0.000 0.433 185 T N -6.004 108.545 114.554 -0.007 0.000 2.915 185 T HA -0.192 nan 4.350 nan 0.000 0.269 185 T C 2.013 176.682 174.700 -0.051 0.000 1.071 185 T CA 3.674 65.763 62.100 -0.018 0.000 1.132 185 T CB -1.261 67.597 68.868 -0.017 0.000 0.878 185 T HN 0.228 8.451 8.240 0.003 0.020 0.479 186 D N 3.052 123.409 120.400 -0.071 0.000 2.117 186 D HA -0.207 nan 4.640 nan 0.000 0.198 186 D C 1.407 177.609 176.300 -0.163 0.000 0.982 186 D CA 3.233 57.142 54.000 -0.151 0.000 0.828 186 D CB -0.534 40.190 40.800 -0.128 0.000 0.967 186 D HN -0.723 7.488 8.370 -0.043 0.133 0.464 187 A N -0.536 122.233 122.820 -0.084 0.000 1.898 187 A HA -0.313 nan 4.320 nan 0.000 0.216 187 A C 2.034 179.603 177.584 -0.025 0.000 1.181 187 A CA 3.097 55.101 52.037 -0.055 0.000 0.620 187 A CB -0.475 18.511 19.000 -0.025 0.000 0.819 187 A HN -0.259 7.857 8.150 -0.057 0.000 0.442 188 N N -1.613 117.081 118.700 -0.011 0.000 2.104 188 N HA -0.355 nan 4.740 nan 0.000 0.190 188 N C 2.566 178.109 175.510 0.056 0.000 1.024 188 N CA 3.031 56.094 53.050 0.023 0.000 0.853 188 N CB -0.578 37.922 38.487 0.022 0.000 1.008 188 N HN 0.134 8.502 8.380 -0.020 0.000 0.424 189 Q N 0.092 119.914 119.800 0.037 0.000 2.084 189 Q HA -0.288 nan 4.340 nan 0.000 0.202 189 Q C 2.469 178.643 176.000 0.289 0.000 0.978 189 Q CA 3.217 59.108 55.803 0.146 0.000 0.844 189 Q CB 0.046 28.835 28.738 0.085 0.000 0.898 189 Q HN -0.578 7.677 8.270 -0.025 0.000 0.426 190 I N 0.591 121.241 120.570 0.133 0.000 2.179 190 I HA -0.614 nan 4.170 nan 0.000 0.242 190 I C 1.768 178.056 176.117 0.284 0.000 1.088 190 I CA 4.240 65.705 61.300 0.275 0.000 1.357 190 I CB -0.412 37.615 38.000 0.045 0.000 1.051 190 I HN -0.558 7.619 8.210 -0.055 0.000 0.409 191 N N -0.412 118.380 118.700 0.155 0.000 2.120 191 N HA -0.314 nan 4.740 nan 0.000 0.188 191 N C 2.565 178.178 175.510 0.171 0.000 1.024 191 N CA 3.088 56.224 53.050 0.142 0.000 0.852 191 N CB -0.627 37.908 38.487 0.080 0.000 1.003 191 N HN -0.185 8.252 8.380 0.095 0.000 0.424 192 N N 0.485 119.283 118.700 0.164 0.000 2.084 192 N HA -0.244 nan 4.740 nan 0.000 0.190 192 N C 2.485 178.087 175.510 0.154 0.000 1.030 192 N CA 2.498 55.634 53.050 0.143 0.000 0.849 192 N CB -0.259 38.310 38.487 0.137 0.000 1.012 192 N HN -0.108 8.365 8.380 0.154 0.000 0.423 193 L N 1.357 122.713 121.223 0.222 0.000 2.042 193 L HA -0.311 nan 4.340 nan 0.000 0.210 193 L C 1.318 178.213 176.870 0.041 0.000 1.076 193 L CA 3.224 58.151 54.840 0.144 0.000 0.749 193 L CB 0.166 42.364 42.059 0.232 0.000 0.893 193 L HN 0.155 8.456 8.230 0.296 0.107 0.432 194 Y N -4.959 115.395 120.300 0.089 0.000 2.495 194 Y HA 0.020 nan 4.550 nan 0.000 0.293 194 Y C 0.845 176.774 175.900 0.048 0.000 1.186 194 Y CA 0.386 58.526 58.100 0.067 0.000 1.266 194 Y CB -1.370 37.137 38.460 0.077 0.000 1.101 194 Y HN 0.050 8.619 8.280 0.482 0.000 0.517 195 T N 2.755 117.385 114.554 0.127 0.000 2.653 195 T HA -0.520 nan 4.350 nan 0.000 0.268 195 T C 1.655 176.392 174.700 0.062 0.000 1.035 195 T CA 5.432 67.584 62.100 0.087 0.000 1.154 195 T CB -0.591 68.312 68.868 0.058 0.000 0.862 195 T HN -0.389 7.742 8.240 0.114 0.178 0.441 196 N N -1.926 116.792 118.700 0.030 0.000 2.354 196 N HA -0.138 nan 4.740 nan 0.000 0.179 196 N C 1.215 176.744 175.510 0.030 0.000 1.021 196 N CA 2.568 55.627 53.050 0.014 0.000 0.887 196 N CB -0.114 38.363 38.487 -0.017 0.000 0.974 196 N HN 0.279 8.659 8.380 0.009 0.005 0.437 197 E N -0.707 119.528 120.200 0.059 0.000 2.051 197 E HA -0.012 nan 4.350 nan 0.000 0.189 197 E C 1.310 177.987 176.600 0.128 0.000 0.979 197 E CA 1.932 58.398 56.400 0.111 0.000 0.803 197 E CB 0.376 30.207 29.700 0.219 0.000 0.761 197 E HN -0.638 7.627 8.360 0.054 0.127 0.451 198 c N -1.115 117.572 118.600 0.145 0.000 2.589 198 c HA 0.220 nan 4.570 nan 0.000 0.307 198 c C -0.821 173.310 174.090 0.068 0.000 1.328 198 c CA -1.782 54.605 56.329 0.098 0.000 1.742 198 c CB -1.206 41.356 42.510 0.087 0.000 2.037 198 c HN 0.195 8.532 8.230 0.178 0.000 0.592 199 S N -1.369 114.368 115.700 0.061 0.000 3.245 199 S HA -0.353 nan 4.470 nan 0.000 0.306 199 S C -1.423 173.201 174.600 0.040 0.000 0.878 199 S CA 1.312 59.538 58.200 0.043 0.000 1.354 199 S CB -1.805 61.415 63.200 0.033 0.000 0.969 199 S HN -0.070 8.093 8.310 0.067 0.187 0.493 200 L N 0.000 121.250 121.223 0.045 0.000 2.949 200 L HA 0.000 nan 4.340 nan 0.000 0.249 200 L CA 0.000 54.864 54.840 0.039 0.000 0.813 200 L CB 0.000 42.085 42.059 0.043 0.000 0.961 200 L HN 0.000 8.261 8.230 0.052 0.000 0.502