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 1b06_1_C DATA FIRST_RESID 3 DATA SEQUENCE VIQLKRYEFP QLPYKVDALE PYISKDIIDV HYNGHHKGYV NGANSLLDRL DATA SEQUENCE EKLIKGDLPQ GQYDLQGILR GLTFNINGHK LHAIYWNNMA PAGKGGGKPG DATA SEQUENCE GALADLIDKQ YGSFDRFKQV FSESANSLPG SGWTVLYYDN ESGNLQIMTV DATA SEQUENCE ENHFMNHIAE LPVILIVDEF EHAYYLQYKN KRGDYLNAWW NVVNWDDAEK DATA SEQUENCE RLQKYLNK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.088 176.094 -0.010 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 4 I N 2.495 123.058 120.570 -0.011 0.000 7.623 4 I HA -0.193 3.976 4.170 -0.000 0.000 0.126 4 I C -0.352 175.755 176.117 -0.017 0.000 1.671 4 I CA 1.028 62.320 61.300 -0.014 0.000 2.292 4 I CB -0.776 37.217 38.000 -0.013 0.000 3.366 4 I HN 1.070 nan 8.210 nan 0.000 0.240 5 Q N 6.113 125.901 119.800 -0.020 0.000 2.403 5 Q HA 0.690 5.029 4.340 -0.000 0.000 0.267 5 Q C -1.886 174.096 176.000 -0.030 0.000 0.991 5 Q CA -0.850 54.939 55.803 -0.024 0.000 0.906 5 Q CB 2.392 31.117 28.738 -0.022 0.000 1.422 5 Q HN 0.623 nan 8.270 nan 0.000 0.400 6 L N 2.391 123.593 121.223 -0.036 0.000 2.331 6 L HA 0.610 4.949 4.340 -0.000 0.000 0.275 6 L C -0.278 176.551 176.870 -0.068 0.000 1.022 6 L CA -0.969 53.842 54.840 -0.048 0.000 0.812 6 L CB 1.681 43.715 42.059 -0.041 0.000 1.257 6 L HN 0.561 nan 8.230 nan 0.000 0.435 7 K N 1.601 121.941 120.400 -0.100 0.000 2.154 7 K HA 0.392 4.711 4.320 -0.000 0.000 0.264 7 K C -0.497 175.980 176.600 -0.204 0.000 1.008 7 K CA -0.448 55.759 56.287 -0.133 0.000 0.937 7 K CB 0.785 33.197 32.500 -0.145 0.000 1.002 7 K HN 0.385 nan 8.250 nan 0.000 0.469 8 R N 1.696 122.086 120.500 -0.183 0.000 2.782 8 R HA 0.297 4.637 4.340 -0.000 0.000 0.258 8 R C -0.642 175.493 176.300 -0.275 0.000 1.055 8 R CA -0.694 55.296 56.100 -0.184 0.000 1.065 8 R CB 0.363 30.630 30.300 -0.056 0.000 1.172 8 R HN 0.568 nan 8.270 nan 0.000 0.510 9 Y N 0.241 120.519 120.300 -0.037 0.000 2.335 9 Y HA 0.261 4.811 4.550 -0.000 0.000 0.323 9 Y C 0.576 176.436 175.900 -0.067 0.000 1.224 9 Y CA -0.213 57.846 58.100 -0.069 0.000 1.241 9 Y CB 1.037 39.375 38.460 -0.203 0.000 1.235 9 Y HN 0.367 nan 8.280 nan 0.000 0.492 10 E N 1.203 121.484 120.200 0.134 0.000 2.195 10 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 10 E C -1.575 175.120 176.600 0.159 0.000 0.923 10 E CA -0.947 55.522 56.400 0.114 0.000 0.790 10 E CB 1.210 30.968 29.700 0.096 0.000 1.155 10 E HN 0.387 nan 8.360 nan 0.000 0.402 11 F N 5.647 125.571 119.950 -0.043 0.000 2.471 11 F HA 0.268 4.795 4.527 -0.001 0.000 0.365 11 F C -1.871 173.929 175.800 0.001 0.000 1.095 11 F CA -2.398 55.546 58.000 -0.092 0.000 1.174 11 F CB 0.199 39.097 39.000 -0.170 0.000 1.105 11 F HN 0.304 nan 8.300 nan 0.000 0.535 12 P HA 0.133 nan 4.420 nan 0.000 0.274 12 P C -1.251 175.818 177.300 -0.385 0.000 1.256 12 P CA -0.425 62.561 63.100 -0.190 0.000 0.795 12 P CB 0.800 32.535 31.700 0.059 0.000 1.038 13 Q N 0.030 119.709 119.800 -0.201 0.000 2.230 13 Q HA 0.327 4.667 4.340 -0.000 0.000 0.248 13 Q C -0.329 175.458 176.000 -0.356 0.000 0.915 13 Q CA -1.081 54.586 55.803 -0.226 0.000 0.900 13 Q CB 1.392 30.034 28.738 -0.160 0.000 1.229 13 Q HN 0.313 nan 8.270 nan 0.000 0.439 14 L N 3.815 124.632 121.223 -0.677 0.000 2.416 14 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 14 L C -1.683 174.772 176.870 -0.692 0.000 1.161 14 L CA -1.029 53.232 54.840 -0.966 0.000 0.845 14 L CB 0.525 41.776 42.059 -1.348 0.000 1.119 14 L HN 0.486 nan 8.230 nan 0.000 0.464 15 P HA 0.032 nan 4.420 nan 0.000 0.242 15 P C -1.563 175.483 177.300 -0.425 0.000 1.197 15 P CA 0.779 63.568 63.100 -0.519 0.000 0.765 15 P CB -0.041 31.453 31.700 -0.344 0.000 0.936 16 Y N -3.766 116.440 120.300 -0.156 0.000 2.853 16 Y HA 0.499 5.049 4.550 -0.000 0.000 0.326 16 Y C -0.214 175.593 175.900 -0.155 0.000 1.384 16 Y CA -2.076 55.953 58.100 -0.119 0.000 1.077 16 Y CB 0.393 38.807 38.460 -0.077 0.000 1.395 16 Y HN -0.478 nan 8.280 nan 0.000 0.451 17 K N 0.911 121.405 120.400 0.156 0.000 2.258 17 K HA 0.321 4.641 4.320 -0.000 0.000 0.264 17 K C 1.092 177.755 176.600 0.105 0.000 1.007 17 K CA 0.169 56.491 56.287 0.059 0.000 0.941 17 K CB 1.727 34.253 32.500 0.044 0.000 0.966 17 K HN 0.699 nan 8.250 nan 0.000 0.480 18 V N -1.142 118.787 119.914 0.025 0.000 2.867 18 V HA -0.187 3.932 4.120 -0.000 0.000 0.260 18 V C 1.063 177.205 176.094 0.079 0.000 1.099 18 V CA 1.891 64.217 62.300 0.043 0.000 1.122 18 V CB -0.745 31.096 31.823 0.030 0.000 0.708 18 V HN 0.863 nan 8.190 nan 0.000 0.490 19 D N 0.166 120.602 120.400 0.061 0.000 2.395 19 D HA 0.301 4.941 4.640 -0.000 0.000 0.213 19 D C 1.638 177.953 176.300 0.025 0.000 1.110 19 D CA 0.612 54.640 54.000 0.048 0.000 0.835 19 D CB 0.464 41.284 40.800 0.034 0.000 0.965 19 D HN 0.481 nan 8.370 nan 0.000 0.505 20 A N 0.512 123.341 122.820 0.014 0.000 2.067 20 A HA 0.047 4.366 4.320 -0.000 0.000 0.219 20 A C 1.979 179.499 177.584 -0.107 0.000 1.158 20 A CA 0.599 52.601 52.037 -0.059 0.000 0.661 20 A CB -0.513 18.425 19.000 -0.103 0.000 0.801 20 A HN 0.343 nan 8.150 nan 0.000 0.452 21 L N -0.635 120.547 121.223 -0.068 0.000 2.628 21 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 21 L C 0.535 177.476 176.870 0.119 0.000 1.137 21 L CA -0.271 54.578 54.840 0.016 0.000 0.909 21 L CB -0.142 41.941 42.059 0.040 0.000 1.137 21 L HN 0.318 nan 8.230 nan 0.000 0.470 22 E N 1.691 121.916 120.200 0.042 0.000 2.390 22 E HA 0.044 4.393 4.350 -0.000 0.000 0.261 22 E C -1.351 175.146 176.600 -0.171 0.000 1.076 22 E CA -1.268 55.118 56.400 -0.024 0.000 0.905 22 E CB 0.914 30.601 29.700 -0.020 0.000 0.984 22 E HN -0.048 nan 8.360 nan 0.000 0.427 23 P HA -0.039 nan 4.420 nan 0.000 0.249 23 P C 0.064 177.225 177.300 -0.232 0.000 1.229 23 P CA 0.655 63.574 63.100 -0.303 0.000 0.788 23 P CB 0.187 31.700 31.700 -0.313 0.000 1.072 24 Y N 0.850 121.237 120.300 0.144 0.000 2.242 24 Y HA 0.046 4.596 4.550 -0.001 0.000 0.291 24 Y C 1.598 177.713 175.900 0.358 0.000 1.137 24 Y CA 0.695 58.937 58.100 0.237 0.000 1.181 24 Y CB -0.445 38.118 38.460 0.171 0.000 0.989 24 Y HN -0.122 nan 8.280 nan 0.000 0.527 25 I N 0.278 121.089 120.570 0.401 0.000 2.497 25 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 25 I C -0.235 176.039 176.117 0.261 0.000 1.060 25 I CA -0.972 60.579 61.300 0.418 0.000 1.071 25 I CB 1.540 39.833 38.000 0.488 0.000 1.216 25 I HN -0.086 nan 8.210 nan 0.000 0.442 26 S N 5.573 121.394 115.700 0.202 0.000 2.566 26 S HA 0.065 4.535 4.470 -0.000 0.000 0.280 26 S C 1.296 175.988 174.600 0.155 0.000 1.343 26 S CA -0.226 58.052 58.200 0.129 0.000 1.036 26 S CB 0.935 64.184 63.200 0.083 0.000 0.866 26 S HN 0.840 nan 8.310 nan 0.000 0.526 27 K N 1.115 121.582 120.400 0.112 0.000 2.283 27 K HA -0.135 4.184 4.320 -0.000 0.000 0.202 27 K C 0.578 177.255 176.600 0.128 0.000 1.048 27 K CA 1.431 57.786 56.287 0.113 0.000 0.948 27 K CB -0.416 32.129 32.500 0.075 0.000 0.742 27 K HN 0.558 nan 8.250 nan 0.000 0.458 28 D N 1.474 121.945 120.400 0.118 0.000 2.144 28 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 28 D C 1.993 178.392 176.300 0.166 0.000 0.978 28 D CA 0.941 55.012 54.000 0.119 0.000 0.833 28 D CB -0.059 40.797 40.800 0.092 0.000 0.961 28 D HN 0.301 nan 8.370 nan 0.000 0.470 29 I N 0.586 121.280 120.570 0.207 0.000 2.235 29 I HA -0.188 3.981 4.170 -0.000 0.000 0.241 29 I C 2.138 178.485 176.117 0.384 0.000 1.085 29 I CA 0.364 61.832 61.300 0.280 0.000 1.378 29 I CB 0.021 38.208 38.000 0.311 0.000 1.076 29 I HN -0.069 nan 8.210 nan 0.000 0.415 30 I N 0.822 121.612 120.570 0.366 0.000 2.194 30 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 30 I C 2.262 178.548 176.117 0.281 0.000 1.093 30 I CA 1.714 63.226 61.300 0.353 0.000 1.355 30 I CB -1.454 36.678 38.000 0.221 0.000 1.046 30 I HN 0.319 nan 8.210 nan 0.000 0.413 31 D N 0.759 121.292 120.400 0.222 0.000 2.087 31 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 31 D C 2.297 178.738 176.300 0.234 0.000 0.993 31 D CA 1.577 55.695 54.000 0.196 0.000 0.828 31 D CB -0.092 40.791 40.800 0.138 0.000 0.968 31 D HN 0.078 nan 8.370 nan 0.000 0.448 32 V N -0.319 119.731 119.914 0.226 0.000 2.548 32 V HA -0.157 3.962 4.120 -0.000 0.000 0.249 32 V C 2.188 178.486 176.094 0.341 0.000 1.055 32 V CA 2.245 64.661 62.300 0.192 0.000 1.065 32 V CB -0.569 31.339 31.823 0.142 0.000 0.681 32 V HN 0.386 nan 8.190 nan 0.000 0.462 33 H N -2.120 117.179 119.070 0.382 0.000 2.353 33 H HA -0.210 4.346 4.556 -0.000 0.000 0.300 33 H C 2.125 177.825 175.328 0.619 0.000 1.090 33 H CA 2.178 58.550 56.048 0.541 0.000 1.327 33 H CB 0.039 30.226 29.762 0.708 0.000 1.383 33 H HN 0.634 nan 8.280 nan 0.000 0.508 34 Y N 1.056 121.622 120.300 0.442 0.000 2.163 34 Y HA -0.070 4.480 4.550 -0.001 0.000 0.288 34 Y C 2.156 178.257 175.900 0.334 0.000 1.112 34 Y CA 1.202 59.490 58.100 0.312 0.000 1.104 34 Y CB -0.376 37.977 38.460 -0.178 0.000 1.016 34 Y HN 0.146 nan 8.280 nan 0.000 0.497 35 N N 0.225 118.971 118.700 0.078 0.000 2.396 35 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 35 N C 1.609 177.006 175.510 -0.189 0.000 1.028 35 N CA 1.165 54.145 53.050 -0.117 0.000 0.893 35 N CB -0.234 38.275 38.487 0.036 0.000 0.967 35 N HN 0.585 nan 8.380 nan 0.000 0.440 36 G N 0.327 109.062 108.800 -0.109 0.000 2.724 36 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.217 36 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.217 36 G C 1.239 175.918 174.900 -0.367 0.000 1.251 36 G CA 0.006 44.951 45.100 -0.258 0.000 0.867 36 G HN 0.255 nan 8.290 nan 0.000 0.590 37 H N -0.160 118.792 119.070 -0.197 0.000 2.276 37 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 37 H C 2.207 177.232 175.328 -0.505 0.000 1.073 37 H CA 1.688 57.487 56.048 -0.414 0.000 1.311 37 H CB -0.666 28.863 29.762 -0.389 0.000 1.379 37 H HN 0.503 nan 8.280 nan 0.000 0.494 38 H N 1.002 120.007 119.070 -0.109 0.000 2.319 38 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 38 H C 2.534 177.784 175.328 -0.132 0.000 1.092 38 H CA 1.672 57.747 56.048 0.044 0.000 1.302 38 H CB 0.242 30.303 29.762 0.499 0.000 1.373 38 H HN 0.130 nan 8.280 nan 0.000 0.497 39 K N 0.153 120.279 120.400 -0.458 0.000 2.103 39 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 39 K C 2.344 178.631 176.600 -0.522 0.000 1.048 39 K CA 1.442 57.109 56.287 -1.034 0.000 0.930 39 K CB -0.458 31.308 32.500 -1.224 0.000 0.716 39 K HN 0.378 nan 8.250 nan 0.000 0.444 40 G N -0.666 107.872 108.800 -0.435 0.000 2.432 40 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 40 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 40 G C 0.988 175.737 174.900 -0.252 0.000 1.135 40 G CA 0.833 45.714 45.100 -0.364 0.000 0.767 40 G HN 0.307 nan 8.290 nan 0.000 0.550 41 Y N 0.443 120.700 120.300 -0.072 0.000 2.242 41 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 41 Y C 2.937 178.796 175.900 -0.068 0.000 1.137 41 Y CA 0.147 58.208 58.100 -0.066 0.000 1.181 41 Y CB -0.725 37.683 38.460 -0.086 0.000 0.989 41 Y HN 0.047 nan 8.280 nan 0.000 0.527 42 V N 0.371 120.316 119.914 0.052 0.000 2.358 42 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 42 V C 1.754 177.818 176.094 -0.050 0.000 1.047 42 V CA 2.134 64.393 62.300 -0.068 0.000 1.035 42 V CB -0.712 31.043 31.823 -0.114 0.000 0.658 42 V HN 0.475 nan 8.190 nan 0.000 0.452 43 N N 0.278 118.923 118.700 -0.091 0.000 2.120 43 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 43 N C 1.937 177.440 175.510 -0.011 0.000 1.024 43 N CA 1.155 54.163 53.050 -0.069 0.000 0.852 43 N CB -0.378 38.038 38.487 -0.117 0.000 1.003 43 N HN 0.526 nan 8.380 nan 0.000 0.424 44 G N 0.737 109.546 108.800 0.015 0.000 2.422 44 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 44 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 44 G C 1.571 176.522 174.900 0.085 0.000 1.146 44 G CA 0.853 45.997 45.100 0.072 0.000 0.769 44 G HN 0.369 nan 8.290 nan 0.000 0.547 45 A N 1.242 124.108 122.820 0.076 0.000 1.898 45 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 45 A C 2.278 179.931 177.584 0.115 0.000 1.181 45 A CA 1.803 53.891 52.037 0.085 0.000 0.620 45 A CB -0.405 18.606 19.000 0.018 0.000 0.819 45 A HN 0.328 nan 8.150 nan 0.000 0.442 46 N N 0.402 119.161 118.700 0.100 0.000 2.188 46 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 46 N C 2.055 177.593 175.510 0.047 0.000 1.018 46 N CA 1.722 54.821 53.050 0.082 0.000 0.858 46 N CB -0.429 38.090 38.487 0.053 0.000 0.989 46 N HN 0.626 nan 8.380 nan 0.000 0.426 47 S N 0.239 115.962 115.700 0.038 0.000 2.428 47 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 47 S C 1.934 176.553 174.600 0.032 0.000 1.014 47 S CA 0.454 58.670 58.200 0.027 0.000 0.957 47 S CB -0.316 62.898 63.200 0.023 0.000 0.784 47 S HN 0.230 nan 8.310 nan 0.000 0.499 48 L N 0.283 121.535 121.223 0.047 0.000 2.270 48 L HA 0.236 4.576 4.340 -0.000 0.000 0.210 48 L C 2.402 179.291 176.870 0.031 0.000 1.104 48 L CA 0.444 55.310 54.840 0.043 0.000 0.804 48 L CB -0.297 41.798 42.059 0.060 0.000 0.937 48 L HN 0.311 nan 8.230 nan 0.000 0.450 49 L N -0.530 120.720 121.223 0.045 0.000 2.156 49 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 49 L C 2.038 178.911 176.870 0.005 0.000 1.095 49 L CA 0.795 55.655 54.840 0.032 0.000 0.770 49 L CB -0.427 41.662 42.059 0.051 0.000 0.914 49 L HN 0.264 nan 8.230 nan 0.000 0.439 50 D N 0.044 120.448 120.400 0.007 0.000 2.097 50 D HA -0.159 4.480 4.640 -0.000 0.000 0.195 50 D C 2.320 178.612 176.300 -0.014 0.000 0.989 50 D CA 1.114 55.111 54.000 -0.004 0.000 0.827 50 D CB -0.049 40.751 40.800 0.001 0.000 0.966 50 D HN 0.180 nan 8.370 nan 0.000 0.456 51 R N -0.200 120.292 120.500 -0.013 0.000 2.081 51 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 51 R C 2.226 178.482 176.300 -0.073 0.000 1.131 51 R CA 0.514 56.597 56.100 -0.029 0.000 0.960 51 R CB -0.393 29.899 30.300 -0.014 0.000 0.856 51 R HN 0.118 nan 8.270 nan 0.000 0.436 52 L N 1.450 122.633 121.223 -0.067 0.000 2.083 52 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 52 L C 2.081 178.901 176.870 -0.084 0.000 1.083 52 L CA 1.813 56.596 54.840 -0.094 0.000 0.752 52 L CB -0.461 41.565 42.059 -0.054 0.000 0.899 52 L HN 0.164 nan 8.230 nan 0.000 0.433 53 E N -0.676 119.492 120.200 -0.052 0.000 2.077 53 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 53 E C 2.160 178.732 176.600 -0.047 0.000 0.989 53 E CA 1.262 57.636 56.400 -0.043 0.000 0.800 53 E CB -0.000 29.683 29.700 -0.029 0.000 0.746 53 E HN 0.472 nan 8.360 nan 0.000 0.452 54 K N 0.430 120.802 120.400 -0.047 0.000 2.057 54 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 54 K C 2.352 178.918 176.600 -0.057 0.000 1.049 54 K CA 1.064 57.328 56.287 -0.038 0.000 0.931 54 K CB -0.201 32.285 32.500 -0.024 0.000 0.714 54 K HN 0.217 nan 8.250 nan 0.000 0.440 55 L N 1.177 122.329 121.223 -0.119 0.000 2.017 55 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 55 L C 2.113 178.913 176.870 -0.117 0.000 1.073 55 L CA 1.395 56.116 54.840 -0.198 0.000 0.745 55 L CB -0.151 41.651 42.059 -0.428 0.000 0.894 55 L HN 0.151 nan 8.230 nan 0.000 0.432 56 I N -0.184 120.330 120.570 -0.094 0.000 2.286 56 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 56 I C 2.467 178.566 176.117 -0.030 0.000 1.115 56 I CA 1.253 62.520 61.300 -0.055 0.000 1.392 56 I CB -0.330 37.642 38.000 -0.046 0.000 1.065 56 I HN 0.252 nan 8.210 nan 0.000 0.418 57 K N 0.379 120.763 120.400 -0.027 0.000 2.155 57 K HA 0.002 4.321 4.320 -0.000 0.000 0.203 57 K C 1.503 178.101 176.600 -0.003 0.000 1.052 57 K CA 1.185 57.464 56.287 -0.013 0.000 0.948 57 K CB -0.016 32.477 32.500 -0.013 0.000 0.728 57 K HN 0.522 nan 8.250 nan 0.000 0.448 58 G N 1.526 110.325 108.800 -0.001 0.000 2.184 58 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 58 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 58 G C 0.347 175.263 174.900 0.026 0.000 0.995 58 G CA 0.270 45.381 45.100 0.019 0.000 0.651 58 G HN 0.188 nan 8.290 nan 0.000 0.511 59 D N -0.357 120.052 120.400 0.016 0.000 2.224 59 D HA 0.087 4.726 4.640 -0.000 0.000 0.205 59 D C 1.106 177.428 176.300 0.037 0.000 0.965 59 D CA 0.647 54.659 54.000 0.020 0.000 0.852 59 D CB 0.258 41.063 40.800 0.009 0.000 0.947 59 D HN 0.408 nan 8.370 nan 0.000 0.494 60 L N 2.613 123.864 121.223 0.047 0.000 2.297 60 L HA 0.331 4.671 4.340 -0.000 0.000 0.277 60 L C -2.434 174.549 176.870 0.189 0.000 1.040 60 L CA -2.097 52.804 54.840 0.101 0.000 0.867 60 L CB 1.023 43.120 42.059 0.064 0.000 1.244 60 L HN -0.239 nan 8.230 nan 0.000 0.433 61 P HA 0.095 nan 4.420 nan 0.000 0.274 61 P C -0.899 176.504 177.300 0.172 0.000 1.237 61 P CA -0.445 62.750 63.100 0.159 0.000 0.793 61 P CB 0.598 32.342 31.700 0.073 0.000 0.977 62 Q N 0.192 120.051 119.800 0.098 0.000 2.315 62 Q HA 0.227 4.567 4.340 -0.000 0.000 0.289 62 Q C 1.187 177.047 176.000 -0.232 0.000 1.044 62 Q CA 1.536 57.238 55.803 -0.169 0.000 0.920 62 Q CB -0.148 28.547 28.738 -0.071 0.000 1.214 62 Q HN 0.941 nan 8.270 nan 0.000 0.392 63 G N 2.377 110.925 108.800 -0.420 0.000 2.195 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 63 G C 0.454 175.240 174.900 -0.189 0.000 0.990 63 G CA 0.008 44.962 45.100 -0.244 0.000 0.639 63 G HN 0.608 nan 8.290 nan 0.000 0.514 64 Q N -0.717 118.968 119.800 -0.191 0.000 2.157 64 Q HA 0.468 4.808 4.340 -0.000 0.000 0.229 64 Q C -0.170 175.885 176.000 0.093 0.000 0.827 64 Q CA -0.093 55.700 55.803 -0.017 0.000 1.055 64 Q CB 0.734 29.510 28.738 0.063 0.000 1.157 64 Q HN 0.890 nan 8.270 nan 0.000 0.482 65 Y N -3.736 116.567 120.300 0.004 0.000 2.677 65 Y HA 0.439 4.988 4.550 -0.001 0.000 0.334 65 Y C -1.793 174.110 175.900 0.005 0.000 1.196 65 Y CA -1.555 56.548 58.100 0.005 0.000 1.059 65 Y CB 0.962 39.426 38.460 0.007 0.000 1.315 65 Y HN -0.215 nan 8.280 nan 0.000 0.455 66 D N 2.943 123.483 120.400 0.234 0.000 2.375 66 D HA 0.145 4.784 4.640 -0.000 0.000 0.259 66 D C 0.614 177.038 176.300 0.207 0.000 1.235 66 D CA -0.314 53.770 54.000 0.140 0.000 0.924 66 D CB 2.299 43.135 40.800 0.060 0.000 1.143 66 D HN 0.607 nan 8.370 nan 0.000 0.529 67 L N 2.113 123.519 121.223 0.305 0.000 2.054 67 L HA -0.290 4.049 4.340 -0.000 0.000 0.220 67 L C 2.187 179.110 176.870 0.089 0.000 1.081 67 L CA 2.108 57.063 54.840 0.191 0.000 0.780 67 L CB -0.300 41.873 42.059 0.191 0.000 0.893 67 L HN 0.365 nan 8.230 nan 0.000 0.438 68 Q N -0.775 119.068 119.800 0.072 0.000 2.170 68 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 68 Q C 2.105 178.120 176.000 0.026 0.000 0.976 68 Q CA 1.462 57.289 55.803 0.039 0.000 0.858 68 Q CB -0.623 28.134 28.738 0.032 0.000 0.907 68 Q HN 0.697 nan 8.270 nan 0.000 0.433 69 G N 0.224 109.048 108.800 0.040 0.000 2.422 69 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.218 69 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.218 69 G C 1.542 176.458 174.900 0.027 0.000 1.140 69 G CA 0.297 45.414 45.100 0.029 0.000 0.775 69 G HN 0.290 nan 8.290 nan 0.000 0.545 70 I N 0.112 120.704 120.570 0.037 0.000 2.277 70 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 70 I C 2.661 178.785 176.117 0.012 0.000 1.094 70 I CA 0.437 61.752 61.300 0.024 0.000 1.393 70 I CB -0.182 37.821 38.000 0.005 0.000 1.078 70 I HN 0.090 nan 8.210 nan 0.000 0.417 71 L N 0.278 121.504 121.223 0.005 0.000 2.017 71 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 71 L C 2.761 179.610 176.870 -0.035 0.000 1.073 71 L CA 1.525 56.361 54.840 -0.006 0.000 0.745 71 L CB -0.563 41.496 42.059 -0.000 0.000 0.894 71 L HN 0.190 nan 8.230 nan 0.000 0.432 72 R N 0.028 120.495 120.500 -0.055 0.000 2.148 72 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 72 R C 2.224 178.444 176.300 -0.134 0.000 1.103 72 R CA 1.103 57.117 56.100 -0.143 0.000 0.983 72 R CB -0.316 29.907 30.300 -0.128 0.000 0.874 72 R HN 0.391 nan 8.270 nan 0.000 0.451 73 G N 0.224 109.006 108.800 -0.029 0.000 2.443 73 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.219 73 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.219 73 G C 1.308 176.273 174.900 0.108 0.000 1.131 73 G CA 0.306 45.443 45.100 0.061 0.000 0.775 73 G HN 0.214 nan 8.290 nan 0.000 0.547 74 L N 0.909 122.157 121.223 0.041 0.000 2.072 74 L HA -0.047 4.292 4.340 -0.000 0.000 0.205 74 L C 3.251 180.129 176.870 0.014 0.000 1.079 74 L CA 1.597 56.462 54.840 0.042 0.000 0.752 74 L CB -0.684 41.397 42.059 0.036 0.000 0.906 74 L HN 0.261 nan 8.230 nan 0.000 0.436 75 T N -1.190 113.336 114.554 -0.047 0.000 2.788 75 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 75 T C 1.625 176.337 174.700 0.021 0.000 1.044 75 T CA 1.131 63.197 62.100 -0.056 0.000 1.139 75 T CB -0.606 68.156 68.868 -0.176 0.000 0.867 75 T HN 0.175 nan 8.240 nan 0.000 0.454 76 F N 3.193 123.030 119.950 -0.188 0.000 2.051 76 F HA -0.094 4.433 4.527 -0.001 0.000 0.296 76 F C 2.123 177.993 175.800 0.117 0.000 1.122 76 F CA 1.292 59.350 58.000 0.097 0.000 1.201 76 F CB -0.607 38.444 39.000 0.086 0.000 0.978 76 F HN 0.016 nan 8.300 nan 0.000 0.472 77 N N 0.756 119.455 118.700 -0.002 0.000 2.142 77 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 77 N C 2.156 177.562 175.510 -0.173 0.000 1.023 77 N CA 1.795 54.782 53.050 -0.105 0.000 0.852 77 N CB -0.328 38.228 38.487 0.114 0.000 0.998 77 N HN 0.369 nan 8.380 nan 0.000 0.424 78 I N 1.432 121.921 120.570 -0.135 0.000 2.252 78 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 78 I C 1.935 177.920 176.117 -0.221 0.000 1.102 78 I CA 0.814 61.987 61.300 -0.212 0.000 1.385 78 I CB -0.229 37.682 38.000 -0.147 0.000 1.064 78 I HN 0.102 nan 8.210 nan 0.000 0.414 79 N N 1.087 119.670 118.700 -0.195 0.000 2.188 79 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 79 N C 1.919 177.137 175.510 -0.486 0.000 1.018 79 N CA 1.537 54.448 53.050 -0.232 0.000 0.858 79 N CB -0.392 38.101 38.487 0.010 0.000 0.989 79 N HN 0.403 nan 8.380 nan 0.000 0.426 80 G N 0.105 108.442 108.800 -0.772 0.000 2.440 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G C 1.455 175.978 174.900 -0.628 0.000 1.154 80 G CA 1.474 45.704 45.100 -1.450 0.000 0.767 80 G HN 0.472 nan 8.290 nan 0.000 0.552 81 H N 0.826 119.660 119.070 -0.392 0.000 2.276 81 H HA 0.090 4.646 4.556 -0.000 0.000 0.301 81 H C 2.494 177.747 175.328 -0.125 0.000 1.073 81 H CA 1.918 57.917 56.048 -0.081 0.000 1.311 81 H CB -0.257 29.487 29.762 -0.030 0.000 1.379 81 H HN 0.263 nan 8.280 nan 0.000 0.494 82 K N 0.126 120.185 120.400 -0.570 0.000 2.063 82 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 82 K C 2.420 178.740 176.600 -0.466 0.000 1.048 82 K CA 1.653 57.606 56.287 -0.555 0.000 0.928 82 K CB -0.171 32.117 32.500 -0.354 0.000 0.713 82 K HN 0.325 nan 8.250 nan 0.000 0.442 83 L N -0.218 120.665 121.223 -0.566 0.000 2.093 83 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 83 L C 2.180 178.622 176.870 -0.714 0.000 1.085 83 L CA 1.246 55.603 54.840 -0.804 0.000 0.755 83 L CB -0.485 40.731 42.059 -1.405 0.000 0.904 83 L HN 0.250 nan 8.230 nan 0.000 0.435 84 H N -0.549 118.173 119.070 -0.581 0.000 2.428 84 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 84 H C 2.275 177.231 175.328 -0.619 0.000 1.062 84 H CA 1.151 56.840 56.048 -0.598 0.000 1.350 84 H CB 0.059 29.354 29.762 -0.778 0.000 1.403 84 H HN 0.307 nan 8.280 nan 0.000 0.533 85 A N 0.555 123.241 122.820 -0.223 0.000 1.902 85 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 85 A C 2.267 179.861 177.584 0.016 0.000 1.181 85 A CA 1.412 53.494 52.037 0.075 0.000 0.623 85 A CB -0.599 18.401 19.000 -0.000 0.000 0.818 85 A HN 0.362 nan 8.150 nan 0.000 0.443 86 I N -2.161 118.350 120.570 -0.098 0.000 2.252 86 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 86 I C 2.437 178.570 176.117 0.027 0.000 1.102 86 I CA 1.404 62.681 61.300 -0.039 0.000 1.385 86 I CB -0.455 37.486 38.000 -0.099 0.000 1.064 86 I HN 0.481 nan 8.210 nan 0.000 0.414 87 Y N 1.133 121.302 120.300 -0.218 0.000 2.081 87 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 87 Y C 2.214 178.115 175.900 0.001 0.000 1.163 87 Y CA 1.390 59.385 58.100 -0.176 0.000 1.135 87 Y CB -0.924 37.298 38.460 -0.397 0.000 0.970 87 Y HN 0.137 nan 8.280 nan 0.000 0.498 88 W N 0.433 121.784 121.300 0.086 0.000 2.338 88 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 88 W C 2.269 178.814 176.519 0.043 0.000 1.212 88 W CA 0.758 58.103 57.345 -0.001 0.000 1.264 88 W CB -0.532 28.922 29.460 -0.010 0.000 1.142 88 W HN 0.038 nan 8.180 nan 0.000 0.512 89 N N 0.164 119.013 118.700 0.248 0.000 2.396 89 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 89 N C 1.028 176.608 175.510 0.116 0.000 1.028 89 N CA 0.928 54.075 53.050 0.161 0.000 0.893 89 N CB -0.581 37.974 38.487 0.112 0.000 0.967 89 N HN 0.154 nan 8.380 nan 0.000 0.440 90 N N 0.048 118.804 118.700 0.094 0.000 2.521 90 N HA 0.132 4.872 4.740 -0.000 0.000 0.188 90 N C -0.289 175.207 175.510 -0.023 0.000 1.146 90 N CA 0.277 53.348 53.050 0.036 0.000 0.893 90 N CB 0.257 38.797 38.487 0.088 0.000 0.975 90 N HN 0.195 nan 8.380 nan 0.000 0.451 91 M N -0.705 118.913 119.600 0.030 0.000 2.716 91 M HA 0.658 5.138 4.480 -0.000 0.000 0.307 91 M C -1.090 175.199 176.300 -0.019 0.000 1.223 91 M CA -1.008 54.266 55.300 -0.044 0.000 0.871 91 M CB 2.476 35.067 32.600 -0.015 0.000 1.739 91 M HN -0.120 nan 8.290 nan 0.000 0.475 92 A N 1.344 124.074 122.820 -0.150 0.000 2.594 92 A HA 0.857 5.176 4.320 -0.000 0.000 0.295 92 A C -2.951 174.497 177.584 -0.228 0.000 1.071 92 A CA -1.539 50.405 52.037 -0.156 0.000 0.685 92 A CB 1.218 20.177 19.000 -0.068 0.000 1.285 92 A HN 0.426 nan 8.150 nan 0.000 0.405 93 P HA 0.159 nan 4.420 nan 0.000 0.266 93 P C 1.261 178.526 177.300 -0.057 0.000 1.186 93 P CA 1.070 64.072 63.100 -0.163 0.000 0.767 93 P CB 0.618 32.252 31.700 -0.109 0.000 0.820 94 A N 4.291 127.127 122.820 0.026 0.000 1.899 94 A HA -0.318 4.001 4.320 -0.000 0.000 0.230 94 A C 2.366 179.979 177.584 0.047 0.000 1.593 94 A CA 2.988 55.094 52.037 0.115 0.000 0.728 94 A CB -2.127 16.995 19.000 0.203 0.000 0.848 94 A HN 0.646 nan 8.150 nan 0.000 0.490 95 G N -1.522 107.298 108.800 0.033 0.000 2.433 95 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 95 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 95 G C 1.659 176.563 174.900 0.006 0.000 1.186 95 G CA 1.215 46.328 45.100 0.022 0.000 0.779 95 G HN 0.523 nan 8.290 nan 0.000 0.543 96 K N 1.142 121.539 120.400 -0.005 0.000 2.097 96 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 96 K C 1.531 178.120 176.600 -0.019 0.000 1.050 96 K CA 0.839 57.122 56.287 -0.007 0.000 0.938 96 K CB -0.561 31.935 32.500 -0.006 0.000 0.718 96 K HN 0.278 nan 8.250 nan 0.000 0.442 97 G N -0.751 108.018 108.800 -0.052 0.000 2.522 97 G HA2 0.474 4.433 3.960 -0.000 0.000 0.304 97 G HA3 0.474 4.433 3.960 -0.000 0.000 0.304 97 G C -0.135 174.717 174.900 -0.080 0.000 1.210 97 G CA 0.067 45.109 45.100 -0.097 0.000 0.960 97 G HN 0.490 nan 8.290 nan 0.000 0.497 98 G N -1.679 107.054 108.800 -0.112 0.000 2.660 98 G HA2 0.508 4.468 3.960 -0.000 0.000 0.215 98 G HA3 0.508 4.468 3.960 -0.000 0.000 0.215 98 G C 0.808 175.817 174.900 0.180 0.000 1.345 98 G CA 0.516 45.605 45.100 -0.017 0.000 0.877 98 G HN 2.878 nan 8.290 nan 0.000 0.549 99 G N -0.737 108.158 108.800 0.159 0.000 2.527 99 G HA2 0.272 4.231 3.960 -0.000 0.000 0.227 99 G HA3 0.272 4.231 3.960 -0.000 0.000 0.227 99 G C -0.036 174.857 174.900 -0.012 0.000 1.291 99 G CA 1.047 46.200 45.100 0.088 0.000 0.904 99 G HN 1.604 nan 8.290 nan 0.000 0.577 100 K N 1.198 121.382 120.400 -0.360 0.000 2.267 100 K HA 0.624 4.943 4.320 -0.000 0.000 0.246 100 K C -2.116 173.730 176.600 -1.258 0.000 0.954 100 K CA -1.697 53.974 56.287 -1.027 0.000 0.824 100 K CB 2.261 34.340 32.500 -0.703 0.000 1.167 100 K HN 0.432 nan 8.250 nan 0.000 0.431 101 P HA 0.282 nan 4.420 nan 0.000 0.274 101 P C -0.360 176.544 177.300 -0.660 0.000 1.256 101 P CA -0.278 62.045 63.100 -1.296 0.000 0.795 101 P CB 0.880 31.673 31.700 -1.512 0.000 1.038 102 G N -2.433 106.141 108.800 -0.377 0.000 2.975 102 G HA2 0.600 4.559 3.960 -0.000 0.000 0.291 102 G HA3 0.600 4.559 3.960 -0.000 0.000 0.291 102 G C -0.054 174.744 174.900 -0.169 0.000 1.334 102 G CA -0.165 44.789 45.100 -0.244 0.000 0.843 102 G HN 0.768 nan 8.290 nan 0.000 0.548 103 G N -0.595 108.133 108.800 -0.120 0.000 2.574 103 G HA2 0.157 4.117 3.960 -0.000 0.000 0.282 103 G HA3 0.157 4.117 3.960 -0.000 0.000 0.282 103 G C 1.541 176.386 174.900 -0.091 0.000 1.257 103 G CA 1.708 46.756 45.100 -0.087 0.000 0.956 103 G HN 1.971 nan 8.290 nan 0.000 0.560 104 A N -1.536 121.239 122.820 -0.074 0.000 1.972 104 A HA 0.162 4.481 4.320 -0.000 0.000 0.219 104 A C 2.580 180.111 177.584 -0.088 0.000 1.169 104 A CA 2.735 54.728 52.037 -0.073 0.000 0.635 104 A CB -0.341 18.617 19.000 -0.071 0.000 0.810 104 A HN 1.662 nan 8.150 nan 0.000 0.446 105 L N -0.158 121.006 121.223 -0.099 0.000 2.017 105 L HA -0.058 4.281 4.340 -0.000 0.000 0.208 105 L C 2.668 179.431 176.870 -0.178 0.000 1.073 105 L CA 2.268 57.039 54.840 -0.115 0.000 0.745 105 L CB -0.945 41.064 42.059 -0.084 0.000 0.894 105 L HN 0.331 nan 8.230 nan 0.000 0.432 106 A N -0.910 121.771 122.820 -0.230 0.000 1.972 106 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 106 A C 2.066 179.555 177.584 -0.159 0.000 1.169 106 A CA 1.921 53.792 52.037 -0.276 0.000 0.635 106 A CB -0.983 17.836 19.000 -0.302 0.000 0.810 106 A HN 0.625 nan 8.150 nan 0.000 0.446 107 D N -0.419 119.915 120.400 -0.110 0.000 2.117 107 D HA -0.087 4.552 4.640 -0.000 0.000 0.198 107 D C 1.837 178.122 176.300 -0.026 0.000 0.982 107 D CA 1.057 55.021 54.000 -0.060 0.000 0.828 107 D CB -0.162 40.609 40.800 -0.049 0.000 0.967 107 D HN 0.400 nan 8.370 nan 0.000 0.464 108 L N 0.099 121.310 121.223 -0.021 0.000 2.056 108 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 108 L C 2.530 179.446 176.870 0.076 0.000 1.078 108 L CA 0.650 55.510 54.840 0.034 0.000 0.749 108 L CB -0.335 41.754 42.059 0.049 0.000 0.901 108 L HN 0.184 nan 8.230 nan 0.000 0.433 109 I N -0.085 120.501 120.570 0.027 0.000 2.286 109 I HA -0.316 3.853 4.170 -0.000 0.000 0.248 109 I C 2.036 178.259 176.117 0.176 0.000 1.115 109 I CA 1.218 62.576 61.300 0.097 0.000 1.392 109 I CB -0.263 37.612 38.000 -0.208 0.000 1.065 109 I HN 0.272 nan 8.210 nan 0.000 0.418 110 D N 0.823 121.263 120.400 0.066 0.000 2.117 110 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 110 D C 2.185 178.527 176.300 0.069 0.000 0.982 110 D CA 1.170 55.210 54.000 0.066 0.000 0.828 110 D CB -0.088 40.720 40.800 0.014 0.000 0.967 110 D HN 0.285 nan 8.370 nan 0.000 0.464 111 K N 0.080 120.510 120.400 0.050 0.000 2.155 111 K HA -0.039 4.280 4.320 -0.000 0.000 0.203 111 K C 2.013 178.620 176.600 0.012 0.000 1.052 111 K CA 0.810 57.116 56.287 0.030 0.000 0.948 111 K CB 0.074 32.590 32.500 0.026 0.000 0.728 111 K HN 0.198 nan 8.250 nan 0.000 0.448 112 Q N -1.317 118.489 119.800 0.011 0.000 2.392 112 Q HA 0.040 4.380 4.340 -0.000 0.000 0.219 112 Q C 0.600 176.397 176.000 -0.338 0.000 0.895 112 Q CA 0.598 56.306 55.803 -0.159 0.000 0.929 112 Q CB 0.532 29.146 28.738 -0.206 0.000 1.077 112 Q HN 0.339 nan 8.270 nan 0.000 0.532 113 Y N -1.663 118.709 120.300 0.119 0.000 2.500 113 Y HA 0.313 4.862 4.550 -0.001 0.000 0.246 113 Y C 1.474 177.431 175.900 0.095 0.000 1.146 113 Y CA 0.265 58.452 58.100 0.145 0.000 1.230 113 Y CB 1.424 40.041 38.460 0.262 0.000 1.214 113 Y HN 0.155 nan 8.280 nan 0.000 0.526 114 G N 0.672 109.574 108.800 0.170 0.000 2.417 114 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 114 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 114 G C 0.358 175.321 174.900 0.104 0.000 1.103 114 G CA 0.421 45.585 45.100 0.107 0.000 0.647 114 G HN 0.770 nan 8.290 nan 0.000 0.512 115 S N -1.725 114.064 115.700 0.148 0.000 2.615 115 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 115 S C 0.196 174.894 174.600 0.163 0.000 1.146 115 S CA 0.385 58.654 58.200 0.115 0.000 0.818 115 S CB 0.798 64.038 63.200 0.066 0.000 1.111 115 S HN 1.311 nan 8.310 nan 0.000 0.465 116 F N 1.634 121.555 119.950 -0.049 0.000 2.234 116 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 116 F C 1.575 177.347 175.800 -0.048 0.000 1.087 116 F CA 1.681 59.628 58.000 -0.088 0.000 1.340 116 F CB -0.530 38.343 39.000 -0.212 0.000 1.031 116 F HN 0.679 nan 8.300 nan 0.000 0.500 117 D N -0.077 120.208 120.400 -0.191 0.000 2.117 117 D HA -0.132 4.507 4.640 -0.000 0.000 0.198 117 D C 2.466 178.629 176.300 -0.227 0.000 0.982 117 D CA 0.766 54.584 54.000 -0.303 0.000 0.828 117 D CB -0.228 40.481 40.800 -0.152 0.000 0.967 117 D HN 0.170 nan 8.370 nan 0.000 0.464 118 R N -0.060 120.400 120.500 -0.067 0.000 2.066 118 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 118 R C 2.302 178.596 176.300 -0.010 0.000 1.131 118 R CA 0.461 56.563 56.100 0.003 0.000 0.955 118 R CB -0.949 29.418 30.300 0.111 0.000 0.851 118 R HN 0.238 nan 8.270 nan 0.000 0.432 119 F N 1.985 121.852 119.950 -0.139 0.000 2.091 119 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 119 F C 2.344 177.998 175.800 -0.243 0.000 1.103 119 F CA 1.986 59.799 58.000 -0.313 0.000 1.228 119 F CB -0.215 38.577 39.000 -0.346 0.000 0.984 119 F HN -0.091 nan 8.300 nan 0.000 0.477 120 K N -0.120 119.980 120.400 -0.500 0.000 2.103 120 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 120 K C 2.180 178.569 176.600 -0.351 0.000 1.048 120 K CA 1.953 57.799 56.287 -0.735 0.000 0.930 120 K CB -0.189 31.584 32.500 -1.211 0.000 0.716 120 K HN 0.469 nan 8.250 nan 0.000 0.444 121 Q N -0.522 119.118 119.800 -0.267 0.000 2.046 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 121 Q C 2.045 178.005 176.000 -0.067 0.000 0.975 121 Q CA 1.518 57.244 55.803 -0.128 0.000 0.836 121 Q CB 0.115 28.794 28.738 -0.099 0.000 0.896 121 Q HN 0.120 nan 8.270 nan 0.000 0.428 122 V N 0.258 120.122 119.914 -0.083 0.000 2.427 122 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 122 V C 1.837 177.890 176.094 -0.068 0.000 1.051 122 V CA 1.526 63.803 62.300 -0.038 0.000 1.048 122 V CB -0.508 31.348 31.823 0.054 0.000 0.666 122 V HN 0.302 nan 8.190 nan 0.000 0.456 123 F N 0.995 120.750 119.950 -0.324 0.000 2.146 123 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 123 F C 2.579 178.360 175.800 -0.032 0.000 1.096 123 F CA 1.842 59.697 58.000 -0.241 0.000 1.275 123 F CB -0.119 38.656 39.000 -0.375 0.000 1.008 123 F HN 0.054 nan 8.300 nan 0.000 0.480 124 S N -0.303 115.556 115.700 0.264 0.000 2.368 124 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 124 S C 1.963 176.569 174.600 0.009 0.000 1.029 124 S CA 1.318 59.645 58.200 0.211 0.000 0.988 124 S CB -0.401 62.961 63.200 0.269 0.000 0.838 124 S HN 0.512 nan 8.310 nan 0.000 0.462 125 E N 0.873 121.061 120.200 -0.020 0.000 2.077 125 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 125 E C 1.946 178.489 176.600 -0.094 0.000 0.989 125 E CA 1.223 57.594 56.400 -0.048 0.000 0.800 125 E CB -0.022 29.657 29.700 -0.034 0.000 0.746 125 E HN 0.381 nan 8.360 nan 0.000 0.452 126 S N 0.343 115.955 115.700 -0.147 0.000 2.368 126 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 126 S C 2.037 176.487 174.600 -0.250 0.000 1.029 126 S CA 0.898 58.979 58.200 -0.199 0.000 0.988 126 S CB -0.169 62.873 63.200 -0.265 0.000 0.838 126 S HN 0.450 nan 8.310 nan 0.000 0.462 127 A N 2.568 125.193 122.820 -0.325 0.000 1.933 127 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 127 A C 1.885 179.349 177.584 -0.200 0.000 1.175 127 A CA 1.350 53.200 52.037 -0.312 0.000 0.628 127 A CB -0.563 18.238 19.000 -0.332 0.000 0.814 127 A HN 0.441 nan 8.150 nan 0.000 0.444 128 N N 0.141 118.753 118.700 -0.146 0.000 2.459 128 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 128 N C 1.784 177.233 175.510 -0.103 0.000 1.046 128 N CA 1.341 54.324 53.050 -0.112 0.000 0.904 128 N CB -0.089 38.352 38.487 -0.077 0.000 0.964 128 N HN 0.647 nan 8.380 nan 0.000 0.444 129 S N 0.188 115.822 115.700 -0.110 0.000 2.527 129 S HA 0.021 4.490 4.470 -0.000 0.000 0.222 129 S C 0.816 175.354 174.600 -0.104 0.000 0.985 129 S CA -0.349 57.795 58.200 -0.094 0.000 0.921 129 S CB -0.262 62.886 63.200 -0.086 0.000 0.772 129 S HN 0.178 nan 8.310 nan 0.000 0.529 130 L N 4.414 125.560 121.223 -0.128 0.000 2.615 130 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 130 L C -2.438 174.356 176.870 -0.126 0.000 1.183 130 L CA -1.356 53.403 54.840 -0.135 0.000 0.933 130 L CB -0.125 41.837 42.059 -0.162 0.000 1.199 130 L HN 0.036 nan 8.230 nan 0.000 0.487 131 P HA 0.341 nan 4.420 nan 0.000 0.268 131 P C 0.321 177.535 177.300 -0.143 0.000 1.541 131 P CA 0.533 63.565 63.100 -0.113 0.000 1.093 131 P CB 0.227 31.870 31.700 -0.096 0.000 1.551 132 G N 2.728 111.436 108.800 -0.152 0.000 2.482 132 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 132 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 132 G C -0.627 174.096 174.900 -0.295 0.000 1.271 132 G CA -0.710 44.270 45.100 -0.201 0.000 0.944 132 G HN 0.424 nan 8.290 nan 0.000 0.568 133 S N 0.632 116.059 115.700 -0.455 0.000 2.565 133 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 133 S C 0.842 174.986 174.600 -0.761 0.000 1.309 133 S CA 1.245 58.965 58.200 -0.801 0.000 1.043 133 S CB 0.914 63.313 63.200 -1.334 0.000 0.939 133 S HN 2.212 nan 8.310 nan 0.000 0.504 134 G N 1.390 109.794 108.800 -0.661 0.000 2.399 134 G HA2 0.396 4.356 3.960 -0.000 0.000 0.256 134 G HA3 0.396 4.356 3.960 -0.000 0.000 0.256 134 G C -2.509 172.262 174.900 -0.215 0.000 1.236 134 G CA -0.823 44.157 45.100 -0.202 0.000 0.914 134 G HN 0.578 nan 8.290 nan 0.000 0.482 135 W N -0.829 120.398 121.300 -0.121 0.000 3.083 135 W HA 0.708 5.368 4.660 -0.001 0.000 0.333 135 W C -0.481 175.902 176.519 -0.227 0.000 1.217 135 W CA -0.644 56.595 57.345 -0.177 0.000 1.170 135 W CB 1.828 31.189 29.460 -0.164 0.000 1.437 135 W HN 0.483 nan 8.180 nan 0.000 0.557 136 T N 1.948 116.482 114.554 -0.032 0.000 2.792 136 T HA 0.693 5.042 4.350 -0.000 0.000 0.280 136 T C -0.883 173.766 174.700 -0.085 0.000 0.990 136 T CA -0.473 61.506 62.100 -0.201 0.000 0.960 136 T CB 1.232 69.807 68.868 -0.487 0.000 0.939 136 T HN 0.190 nan 8.240 nan 0.000 0.439 137 V N 3.491 123.337 119.914 -0.114 0.000 3.001 137 V HA 0.651 4.770 4.120 -0.000 0.000 0.314 137 V C -0.955 175.108 176.094 -0.051 0.000 1.099 137 V CA -1.032 61.199 62.300 -0.116 0.000 0.989 137 V CB 2.275 33.835 31.823 -0.439 0.000 1.040 137 V HN 0.686 nan 8.190 nan 0.000 0.434 138 L N 3.041 124.286 121.223 0.038 0.000 2.342 138 L HA 0.642 4.981 4.340 -0.000 0.000 0.276 138 L C -1.207 175.682 176.870 0.032 0.000 0.997 138 L CA 0.065 55.025 54.840 0.199 0.000 0.838 138 L CB 0.867 43.193 42.059 0.446 0.000 1.224 138 L HN 0.540 nan 8.230 nan 0.000 0.416 139 Y N 3.591 124.023 120.300 0.221 0.000 2.488 139 Y HA 0.441 4.990 4.550 -0.001 0.000 0.325 139 Y C -0.810 175.210 175.900 0.200 0.000 1.204 139 Y CA -0.195 57.995 58.100 0.150 0.000 1.229 139 Y CB 1.128 39.637 38.460 0.083 0.000 1.274 139 Y HN 0.518 nan 8.280 nan 0.000 0.493 140 Y N 1.658 122.076 120.300 0.196 0.000 2.328 140 Y HA 0.349 4.899 4.550 -0.001 0.000 0.333 140 Y C -1.106 174.834 175.900 0.066 0.000 0.958 140 Y CA -1.864 56.303 58.100 0.112 0.000 1.167 140 Y CB 0.923 39.412 38.460 0.049 0.000 1.151 140 Y HN 0.581 nan 8.280 nan 0.000 0.470 141 D N 5.140 125.253 120.400 -0.479 0.000 2.380 141 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 141 D C 0.699 176.538 176.300 -0.769 0.000 1.154 141 D CA -0.141 53.584 54.000 -0.458 0.000 0.859 141 D CB 0.566 41.242 40.800 -0.206 0.000 1.045 141 D HN 0.763 nan 8.370 nan 0.000 0.495 142 N N 3.560 121.877 118.700 -0.637 0.000 2.309 142 N HA -0.199 4.541 4.740 -0.000 0.000 0.182 142 N C 1.278 176.681 175.510 -0.178 0.000 1.018 142 N CA 0.447 53.261 53.050 -0.393 0.000 0.876 142 N CB 0.114 38.559 38.487 -0.071 0.000 0.972 142 N HN 0.616 nan 8.380 nan 0.000 0.434 143 E N 1.686 121.793 120.200 -0.155 0.000 2.028 143 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 143 E C 1.828 178.387 176.600 -0.068 0.000 0.988 143 E CA 1.820 58.172 56.400 -0.081 0.000 0.799 143 E CB 0.104 29.764 29.700 -0.068 0.000 0.755 143 E HN 0.444 nan 8.360 nan 0.000 0.447 144 S N -1.519 114.128 115.700 -0.088 0.000 2.470 144 S HA 0.226 4.696 4.470 -0.000 0.000 0.222 144 S C 1.613 176.191 174.600 -0.036 0.000 1.024 144 S CA 0.548 58.718 58.200 -0.049 0.000 0.931 144 S CB 0.701 63.877 63.200 -0.039 0.000 0.791 144 S HN 0.582 nan 8.310 nan 0.000 0.513 145 G N 1.436 110.177 108.800 -0.099 0.000 2.175 145 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 145 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 145 G C -0.261 174.695 174.900 0.093 0.000 0.982 145 G CA -0.076 45.027 45.100 0.006 0.000 0.641 145 G HN 0.515 nan 8.290 nan 0.000 0.527 146 N N 0.037 118.747 118.700 0.017 0.000 2.530 146 N HA 0.516 5.256 4.740 -0.000 0.000 0.277 146 N C 0.282 175.903 175.510 0.186 0.000 1.168 146 N CA -0.202 52.906 53.050 0.097 0.000 0.979 146 N CB 0.996 39.518 38.487 0.059 0.000 1.141 146 N HN 0.240 nan 8.380 nan 0.000 0.459 147 L N 2.043 123.442 121.223 0.292 0.000 2.270 147 L HA 0.207 4.547 4.340 -0.000 0.000 0.286 147 L C 0.268 177.381 176.870 0.404 0.000 1.059 147 L CA -0.553 54.525 54.840 0.396 0.000 0.839 147 L CB 0.583 42.913 42.059 0.452 0.000 1.221 147 L HN 0.335 nan 8.230 nan 0.000 0.431 148 Q N 3.589 123.597 119.800 0.348 0.000 2.296 148 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 148 Q C -0.623 175.598 176.000 0.367 0.000 0.942 148 Q CA -0.022 55.981 55.803 0.333 0.000 0.939 148 Q CB 1.081 29.975 28.738 0.259 0.000 1.198 148 Q HN 0.481 nan 8.270 nan 0.000 0.429 149 I N 3.983 124.750 120.570 0.328 0.000 2.581 149 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 149 I C -0.122 176.077 176.117 0.137 0.000 1.047 149 I CA -0.511 60.925 61.300 0.228 0.000 1.374 149 I CB 0.980 39.085 38.000 0.176 0.000 1.423 149 I HN 0.674 nan 8.210 nan 0.000 0.549 150 M N 5.066 124.691 119.600 0.042 0.000 2.414 150 M HA 0.283 4.763 4.480 -0.000 0.000 0.287 150 M C -1.060 175.203 176.300 -0.061 0.000 1.181 150 M CA -0.450 54.877 55.300 0.046 0.000 0.933 150 M CB 1.956 34.699 32.600 0.238 0.000 1.732 150 M HN 0.543 nan 8.290 nan 0.000 0.486 151 T N 1.468 115.977 114.554 -0.074 0.000 2.767 151 T HA 0.760 5.109 4.350 -0.000 0.000 0.288 151 T C -0.586 174.062 174.700 -0.086 0.000 0.963 151 T CA -0.752 61.283 62.100 -0.109 0.000 1.019 151 T CB 0.694 69.486 68.868 -0.127 0.000 0.923 151 T HN 0.503 nan 8.240 nan 0.000 0.468 152 V N 3.594 123.462 119.914 -0.077 0.000 2.394 152 V HA 0.327 4.446 4.120 -0.000 0.000 0.282 152 V C 0.331 176.376 176.094 -0.082 0.000 1.031 152 V CA -0.784 61.442 62.300 -0.122 0.000 0.881 152 V CB 1.210 32.915 31.823 -0.198 0.000 0.982 152 V HN 0.921 nan 8.190 nan 0.000 0.451 153 E N 4.994 125.100 120.200 -0.157 0.000 2.259 153 E HA 0.294 4.644 4.350 -0.000 0.000 0.281 153 E C 0.451 176.909 176.600 -0.236 0.000 1.027 153 E CA -0.068 56.216 56.400 -0.193 0.000 0.838 153 E CB 0.750 30.326 29.700 -0.207 0.000 1.066 153 E HN 0.710 nan 8.360 nan 0.000 0.401 154 N N 1.151 119.730 118.700 -0.202 0.000 1.387 154 N HA -0.252 4.488 4.740 -0.000 0.000 0.119 154 N C 0.162 175.800 175.510 0.214 0.000 0.852 154 N CA 1.156 54.158 53.050 -0.081 0.000 0.874 154 N CB -0.511 37.783 38.487 -0.321 0.000 0.970 154 N HN 0.652 nan 8.380 nan 0.000 0.642 155 H N -0.222 119.075 119.070 0.378 0.000 2.648 155 H HA 0.212 4.767 4.556 -0.000 0.000 0.265 155 H C 1.072 176.568 175.328 0.281 0.000 0.961 155 H CA 1.259 57.507 56.048 0.333 0.000 1.185 155 H CB -0.040 29.834 29.762 0.188 0.000 1.449 155 H HN 0.476 nan 8.280 nan 0.000 0.523 156 F N -1.716 118.409 119.950 0.293 0.000 2.781 156 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 156 F C -0.011 175.871 175.800 0.137 0.000 1.108 156 F CA -0.675 57.478 58.000 0.255 0.000 1.179 156 F CB -0.045 39.105 39.000 0.250 0.000 1.072 156 F HN -0.233 nan 8.300 nan 0.000 0.545 157 M N 1.887 121.313 119.600 -0.290 0.000 2.268 157 M HA 0.355 4.835 4.480 -0.000 0.000 0.344 157 M C -0.131 176.055 176.300 -0.190 0.000 1.106 157 M CA -0.350 54.835 55.300 -0.192 0.000 1.010 157 M CB 1.235 33.663 32.600 -0.286 0.000 1.649 157 M HN 0.191 nan 8.290 nan 0.000 0.443 158 N N -0.570 118.078 118.700 -0.086 0.000 2.994 158 N HA -0.141 4.598 4.740 -0.000 0.000 0.221 158 N C -0.518 174.978 175.510 -0.023 0.000 0.900 158 N CA 0.588 53.600 53.050 -0.063 0.000 1.008 158 N CB -1.506 36.932 38.487 -0.083 0.000 1.053 158 N HN 0.696 nan 8.380 nan 0.000 0.580 159 H N 0.803 119.909 119.070 0.060 0.000 2.852 159 H HA 0.240 4.796 4.556 -0.000 0.000 0.362 159 H C 0.990 176.256 175.328 -0.103 0.000 1.122 159 H CA 0.413 56.490 56.048 0.048 0.000 1.419 159 H CB 0.703 30.491 29.762 0.042 0.000 1.401 159 H HN 0.140 nan 8.280 nan 0.000 0.609 160 I N 1.867 122.303 120.570 -0.223 0.000 2.312 160 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 160 I C 0.621 176.572 176.117 -0.278 0.000 1.008 160 I CA -0.823 60.299 61.300 -0.297 0.000 1.226 160 I CB 1.128 38.847 38.000 -0.468 0.000 1.371 160 I HN 0.531 nan 8.210 nan 0.000 0.468 161 A N 5.453 128.191 122.820 -0.136 0.000 2.580 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A C 1.124 178.634 177.584 -0.124 0.000 1.045 161 A CA 0.600 52.577 52.037 -0.101 0.000 0.761 161 A CB -0.268 18.701 19.000 -0.053 0.000 0.962 161 A HN 0.987 nan 8.150 nan 0.000 0.512 162 E N -0.406 119.732 120.200 -0.103 0.000 3.912 162 E HA -0.232 4.118 4.350 -0.000 0.000 0.335 162 E C -0.297 176.240 176.600 -0.104 0.000 0.654 162 E CA 1.155 57.508 56.400 -0.077 0.000 1.177 162 E CB -1.873 27.799 29.700 -0.047 0.000 1.650 162 E HN 0.699 nan 8.360 nan 0.000 0.430 163 L N 3.022 124.134 121.223 -0.184 0.000 2.380 163 L HA 0.286 4.625 4.340 -0.000 0.000 0.273 163 L C -1.582 175.253 176.870 -0.058 0.000 1.138 163 L CA -1.620 53.112 54.840 -0.180 0.000 0.832 163 L CB -0.284 41.580 42.059 -0.325 0.000 1.124 163 L HN -0.120 nan 8.230 nan 0.000 0.454 164 P HA 0.136 nan 4.420 nan 0.000 0.278 164 P C -0.623 176.729 177.300 0.087 0.000 1.238 164 P CA -0.351 62.656 63.100 -0.156 0.000 0.794 164 P CB 1.392 32.612 31.700 -0.800 0.000 0.955 165 V N 4.596 124.556 119.914 0.076 0.000 2.461 165 V HA 0.045 4.165 4.120 -0.000 0.000 0.275 165 V C 1.540 177.660 176.094 0.043 0.000 1.047 165 V CA 0.000 62.320 62.300 0.033 0.000 0.955 165 V CB 0.790 32.587 31.823 -0.044 0.000 0.988 165 V HN 0.466 nan 8.190 nan 0.000 0.471 166 I N 4.282 124.892 120.570 0.067 0.000 3.039 166 I HA 0.291 4.460 4.170 -0.000 0.000 0.270 166 I C 0.203 176.377 176.117 0.095 0.000 1.150 166 I CA 0.974 62.336 61.300 0.103 0.000 1.448 166 I CB 0.231 38.320 38.000 0.149 0.000 1.197 166 I HN 0.420 nan 8.210 nan 0.000 0.450 167 L N 0.474 121.761 121.223 0.106 0.000 2.422 167 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 167 L C -1.234 175.727 176.870 0.153 0.000 0.984 167 L CA -0.420 54.489 54.840 0.116 0.000 0.819 167 L CB 2.870 45.011 42.059 0.137 0.000 1.330 167 L HN 0.018 nan 8.230 nan 0.000 0.410 168 I N 4.054 124.740 120.570 0.194 0.000 2.775 168 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 168 I C -1.663 174.530 176.117 0.126 0.000 1.287 168 I CA -0.601 60.796 61.300 0.163 0.000 1.029 168 I CB 2.291 40.332 38.000 0.069 0.000 1.282 168 I HN 0.386 nan 8.210 nan 0.000 0.426 169 V N 4.469 124.318 119.914 -0.109 0.000 2.531 169 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 169 V C -0.643 175.234 176.094 -0.361 0.000 1.034 169 V CA -0.663 61.318 62.300 -0.533 0.000 0.865 169 V CB 1.558 32.712 31.823 -1.115 0.000 0.995 169 V HN 0.660 nan 8.190 nan 0.000 0.424 170 D N 3.036 123.012 120.400 -0.706 0.000 2.312 170 D HA 0.231 4.870 4.640 -0.000 0.000 0.252 170 D C 0.433 176.360 176.300 -0.622 0.000 1.150 170 D CA 0.077 53.333 54.000 -1.241 0.000 0.870 170 D CB 1.484 41.240 40.800 -1.739 0.000 1.153 170 D HN 0.733 nan 8.370 nan 0.000 0.457 171 E N 2.681 122.519 120.200 -0.603 0.000 2.651 171 E HA 0.080 4.429 4.350 -0.000 0.000 0.208 171 E C -0.295 176.139 176.600 -0.278 0.000 0.997 171 E CA -0.573 55.666 56.400 -0.269 0.000 1.020 171 E CB 0.342 29.907 29.700 -0.225 0.000 1.052 171 E HN 0.359 nan 8.360 nan 0.000 0.465 172 F N 1.671 121.187 119.950 -0.725 0.000 2.459 172 F HA 0.041 4.568 4.527 -0.000 0.000 0.346 172 F C 1.714 177.032 175.800 -0.804 0.000 1.128 172 F CA 0.256 57.800 58.000 -0.760 0.000 1.268 172 F CB 0.783 39.114 39.000 -1.116 0.000 1.161 172 F HN -0.003 nan 8.300 nan 0.000 0.583 173 E N 0.752 120.613 120.200 -0.565 0.000 2.160 173 E HA -0.259 4.090 4.350 -0.000 0.000 0.195 173 E C 1.977 178.127 176.600 -0.750 0.000 0.991 173 E CA 1.462 57.394 56.400 -0.779 0.000 0.810 173 E CB -0.333 29.106 29.700 -0.435 0.000 0.742 173 E HN 0.719 nan 8.360 nan 0.000 0.466 174 H N -0.686 118.133 119.070 -0.417 0.000 2.518 174 H HA 0.113 4.669 4.556 -0.000 0.000 0.289 174 H C 1.752 176.785 175.328 -0.491 0.000 1.051 174 H CA 0.787 56.596 56.048 -0.398 0.000 1.280 174 H CB 0.010 29.454 29.762 -0.531 0.000 1.380 174 H HN 0.120 nan 8.280 nan 0.000 0.566 175 A N 0.800 123.284 122.820 -0.561 0.000 2.167 175 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 175 A C 1.329 178.802 177.584 -0.184 0.000 1.151 175 A CA 0.907 52.758 52.037 -0.309 0.000 0.735 175 A CB -0.531 18.304 19.000 -0.275 0.000 0.802 175 A HN 0.778 nan 8.150 nan 0.000 0.467 176 Y N -7.743 112.395 120.300 -0.269 0.000 2.532 176 Y HA 0.313 4.863 4.550 -0.000 0.000 0.282 176 Y C 1.439 177.381 175.900 0.071 0.000 1.013 176 Y CA -0.661 57.347 58.100 -0.152 0.000 1.159 176 Y CB -0.336 37.735 38.460 -0.648 0.000 1.393 176 Y HN -0.018 nan 8.280 nan 0.000 0.580 177 Y N 1.946 122.058 120.300 -0.314 0.000 2.102 177 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 177 Y C 2.195 178.119 175.900 0.039 0.000 1.178 177 Y CA 2.654 60.694 58.100 -0.100 0.000 1.146 177 Y CB -0.260 38.070 38.460 -0.216 0.000 0.968 177 Y HN 0.221 nan 8.280 nan 0.000 0.504 178 L N -0.445 120.877 121.223 0.165 0.000 2.127 178 L HA -0.293 4.047 4.340 -0.000 0.000 0.211 178 L C 2.458 179.350 176.870 0.035 0.000 1.089 178 L CA 1.996 56.906 54.840 0.116 0.000 0.757 178 L CB -0.428 41.702 42.059 0.117 0.000 0.899 178 L HN 0.374 nan 8.230 nan 0.000 0.434 179 Q N -1.411 118.401 119.800 0.021 0.000 2.387 179 Q HA -0.067 4.273 4.340 -0.000 0.000 0.212 179 Q C 1.580 177.401 176.000 -0.298 0.000 0.925 179 Q CA 0.558 56.265 55.803 -0.160 0.000 0.901 179 Q CB 0.307 28.898 28.738 -0.244 0.000 1.020 179 Q HN 0.466 nan 8.270 nan 0.000 0.545 180 Y N 0.059 120.386 120.300 0.045 0.000 2.444 180 Y HA 0.279 4.829 4.550 -0.000 0.000 0.249 180 Y C 0.626 176.451 175.900 -0.126 0.000 1.134 180 Y CA -0.122 57.987 58.100 0.016 0.000 1.261 180 Y CB 0.687 39.202 38.460 0.091 0.000 1.143 180 Y HN 0.006 nan 8.280 nan 0.000 0.523 181 K N 0.355 120.611 120.400 -0.240 0.000 1.844 181 K HA -0.316 4.004 4.320 -0.000 0.000 0.160 181 K C 0.758 176.932 176.600 -0.711 0.000 1.448 181 K CA 1.674 57.445 56.287 -0.861 0.000 0.446 181 K CB -1.182 31.083 32.500 -0.391 0.000 0.635 181 K HN 0.426 nan 8.250 nan 0.000 0.848 182 N N 1.259 119.757 118.700 -0.337 0.000 2.515 182 N HA -0.045 4.694 4.740 -0.000 0.000 0.191 182 N C -0.162 175.368 175.510 0.033 0.000 1.182 182 N CA 0.784 53.849 53.050 0.025 0.000 0.879 182 N CB 0.228 38.774 38.487 0.098 0.000 0.984 182 N HN 0.227 nan 8.380 nan 0.000 0.453 183 K N 1.378 121.781 120.400 0.005 0.000 2.502 183 K HA 0.166 4.486 4.320 -0.000 0.000 0.244 183 K C 1.250 177.747 176.600 -0.171 0.000 1.249 183 K CA -0.278 55.999 56.287 -0.015 0.000 1.193 183 K CB 0.075 32.621 32.500 0.076 0.000 1.674 183 K HN 0.071 nan 8.250 nan 0.000 0.302 184 R N 0.295 120.607 120.500 -0.314 0.000 2.105 184 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 184 R C 1.628 177.720 176.300 -0.347 0.000 1.135 184 R CA 1.812 57.532 56.100 -0.634 0.000 0.967 184 R CB -0.123 29.894 30.300 -0.472 0.000 0.861 184 R HN 0.629 nan 8.270 nan 0.000 0.442 185 G N 0.284 108.969 108.800 -0.192 0.000 2.422 185 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 185 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 185 G C 0.795 175.631 174.900 -0.106 0.000 1.140 185 G CA 0.880 45.910 45.100 -0.118 0.000 0.775 185 G HN 0.330 nan 8.290 nan 0.000 0.545 186 D N -0.855 119.480 120.400 -0.108 0.000 2.144 186 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 186 D C 1.889 178.016 176.300 -0.289 0.000 0.978 186 D CA 0.640 54.602 54.000 -0.063 0.000 0.833 186 D CB -0.299 40.566 40.800 0.110 0.000 0.961 186 D HN 0.410 nan 8.370 nan 0.000 0.470 187 Y N 1.238 121.073 120.300 -0.776 0.000 2.200 187 Y HA -0.105 4.444 4.550 -0.001 0.000 0.290 187 Y C 1.847 177.525 175.900 -0.370 0.000 1.137 187 Y CA 1.265 58.759 58.100 -1.009 0.000 1.163 187 Y CB -0.472 37.387 38.460 -1.002 0.000 0.988 187 Y HN -0.075 nan 8.280 nan 0.000 0.518 188 L N 0.430 121.356 121.223 -0.494 0.000 2.083 188 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 188 L C 2.171 178.994 176.870 -0.079 0.000 1.083 188 L CA 1.379 55.976 54.840 -0.404 0.000 0.752 188 L CB -0.661 41.273 42.059 -0.208 0.000 0.899 188 L HN 0.270 nan 8.230 nan 0.000 0.433 189 N N 0.140 118.859 118.700 0.033 0.000 2.188 189 N HA -0.113 4.626 4.740 -0.000 0.000 0.184 189 N C 1.851 177.477 175.510 0.193 0.000 1.018 189 N CA 1.441 54.625 53.050 0.223 0.000 0.858 189 N CB -0.159 38.412 38.487 0.140 0.000 0.989 189 N HN 0.314 nan 8.380 nan 0.000 0.426 190 A N -0.107 122.764 122.820 0.084 0.000 1.929 190 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 190 A C 2.105 179.702 177.584 0.021 0.000 1.176 190 A CA 0.959 53.091 52.037 0.159 0.000 0.628 190 A CB -1.105 18.092 19.000 0.329 0.000 0.816 190 A HN 0.513 nan 8.150 nan 0.000 0.444 191 W N -0.214 120.903 121.300 -0.304 0.000 2.325 191 W HA -0.238 4.422 4.660 -0.001 0.000 0.299 191 W C 1.626 177.953 176.519 -0.320 0.000 1.215 191 W CA 1.734 58.844 57.345 -0.391 0.000 1.244 191 W CB -0.588 28.459 29.460 -0.687 0.000 1.140 191 W HN 0.449 nan 8.180 nan 0.000 0.523 192 W N 0.864 121.919 121.300 -0.407 0.000 2.387 192 W HA -0.216 4.444 4.660 -0.001 0.000 0.272 192 W C 2.059 178.277 176.519 -0.501 0.000 1.224 192 W CA 1.098 58.102 57.345 -0.568 0.000 1.210 192 W CB -0.722 28.617 29.460 -0.201 0.000 1.125 192 W HN -0.135 nan 8.180 nan 0.000 0.572 193 N N -0.049 118.455 118.700 -0.327 0.000 2.494 193 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 193 N C 1.325 176.521 175.510 -0.524 0.000 1.076 193 N CA 1.527 54.272 53.050 -0.508 0.000 0.908 193 N CB 0.031 37.868 38.487 -1.082 0.000 0.967 193 N HN 0.231 nan 8.380 nan 0.000 0.449 194 V N -2.958 116.651 119.914 -0.509 0.000 3.380 194 V HA 0.297 4.416 4.120 -0.000 0.000 0.307 194 V C 0.624 176.455 176.094 -0.439 0.000 1.434 194 V CA -0.377 61.704 62.300 -0.365 0.000 1.075 194 V CB -0.055 31.648 31.823 -0.201 0.000 0.954 194 V HN -0.273 nan 8.190 nan 0.000 0.444 195 V N 3.114 122.621 119.914 -0.677 0.000 2.599 195 V HA 0.142 4.261 4.120 -0.000 0.000 0.300 195 V C 0.696 176.385 176.094 -0.676 0.000 1.034 195 V CA 0.516 62.300 62.300 -0.860 0.000 1.115 195 V CB 0.650 31.681 31.823 -1.320 0.000 0.934 195 V HN 0.630 nan 8.190 nan 0.000 0.485 196 N N 4.318 122.721 118.700 -0.496 0.000 2.719 196 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 196 N C 0.523 175.873 175.510 -0.267 0.000 1.104 196 N CA -0.221 52.663 53.050 -0.276 0.000 0.981 196 N CB 0.145 38.565 38.487 -0.112 0.000 1.290 196 N HN 0.693 nan 8.380 nan 0.000 0.513 197 W N 1.295 122.546 121.300 -0.083 0.000 2.421 197 W HA -0.052 4.608 4.660 -0.001 0.000 0.270 197 W C 1.632 178.110 176.519 -0.069 0.000 1.233 197 W CA -0.086 57.203 57.345 -0.093 0.000 1.226 197 W CB 0.358 29.730 29.460 -0.147 0.000 1.121 197 W HN 0.440 nan 8.180 nan 0.000 0.579 198 D N 0.141 120.620 120.400 0.132 0.000 2.117 198 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 198 D C 1.438 177.776 176.300 0.062 0.000 0.982 198 D CA 1.845 55.892 54.000 0.079 0.000 0.828 198 D CB -0.385 40.444 40.800 0.049 0.000 0.967 198 D HN 0.244 nan 8.370 nan 0.000 0.464 199 D N 0.559 120.985 120.400 0.043 0.000 2.097 199 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 199 D C 2.021 178.354 176.300 0.056 0.000 0.989 199 D CA 1.597 55.622 54.000 0.041 0.000 0.827 199 D CB 0.077 40.892 40.800 0.026 0.000 0.966 199 D HN 0.072 nan 8.370 nan 0.000 0.456 200 A N 0.189 123.044 122.820 0.059 0.000 1.902 200 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 200 A C 2.179 179.830 177.584 0.112 0.000 1.181 200 A CA 2.017 54.113 52.037 0.098 0.000 0.623 200 A CB -0.905 18.187 19.000 0.154 0.000 0.818 200 A HN 0.355 nan 8.150 nan 0.000 0.443 201 E N 0.082 120.348 120.200 0.110 0.000 2.106 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 201 E C 1.914 178.540 176.600 0.043 0.000 0.984 201 E CA 1.780 58.216 56.400 0.059 0.000 0.806 201 E CB -0.237 29.486 29.700 0.039 0.000 0.750 201 E HN 0.585 nan 8.360 nan 0.000 0.458 202 K N -0.226 120.205 120.400 0.051 0.000 2.057 202 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 202 K C 2.277 178.919 176.600 0.070 0.000 1.049 202 K CA 1.419 57.732 56.287 0.044 0.000 0.931 202 K CB 0.001 32.526 32.500 0.043 0.000 0.714 202 K HN 0.069 nan 8.250 nan 0.000 0.440 203 R N 0.205 120.768 120.500 0.105 0.000 2.075 203 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 203 R C 2.336 178.789 176.300 0.255 0.000 1.126 203 R CA 1.055 57.268 56.100 0.189 0.000 0.963 203 R CB -0.436 29.964 30.300 0.166 0.000 0.858 203 R HN 0.134 nan 8.270 nan 0.000 0.435 204 L N 1.355 122.655 121.223 0.128 0.000 2.027 204 L HA -0.156 4.183 4.340 -0.000 0.000 0.206 204 L C 2.194 179.083 176.870 0.033 0.000 1.074 204 L CA 1.776 56.639 54.840 0.038 0.000 0.745 204 L CB -0.414 41.598 42.059 -0.078 0.000 0.898 204 L HN 0.065 nan 8.230 nan 0.000 0.433 205 Q N 0.059 119.867 119.800 0.013 0.000 2.197 205 Q HA -0.279 4.061 4.340 -0.000 0.000 0.207 205 Q C 2.279 178.264 176.000 -0.025 0.000 0.984 205 Q CA 1.567 57.361 55.803 -0.014 0.000 0.869 205 Q CB -0.304 28.425 28.738 -0.015 0.000 0.906 205 Q HN 0.573 nan 8.270 nan 0.000 0.426 206 K N -0.547 119.835 120.400 -0.031 0.000 2.280 206 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 206 K C 0.773 177.097 176.600 -0.461 0.000 1.047 206 K CA 0.972 57.100 56.287 -0.265 0.000 0.942 206 K CB 0.165 32.432 32.500 -0.390 0.000 0.739 206 K HN 0.230 nan 8.250 nan 0.000 0.457 207 Y N -0.641 119.682 120.300 0.039 0.000 2.500 207 Y HA 0.236 4.786 4.550 -0.000 0.000 0.246 207 Y C 0.132 176.105 175.900 0.121 0.000 1.146 207 Y CA -0.553 57.615 58.100 0.113 0.000 1.230 207 Y CB 0.433 39.035 38.460 0.238 0.000 1.214 207 Y HN -0.178 nan 8.280 nan 0.000 0.526 208 L N 2.210 123.502 121.223 0.115 0.000 2.410 208 L HA 0.046 4.386 4.340 -0.000 0.000 0.273 208 L C 0.088 177.010 176.870 0.086 0.000 1.144 208 L CA 0.168 55.047 54.840 0.065 0.000 0.863 208 L CB 0.263 42.301 42.059 -0.034 0.000 1.140 208 L HN 0.445 nan 8.230 nan 0.000 0.463 209 N N 2.547 121.318 118.700 0.119 0.000 2.740 209 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 209 N C -0.694 174.861 175.510 0.075 0.000 1.062 209 N CA 1.077 54.178 53.050 0.086 0.000 0.704 209 N CB -0.792 37.725 38.487 0.050 0.000 0.968 209 N HN 0.649 nan 8.380 nan 0.000 0.547 210 K N 0.000 120.464 120.400 0.106 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.335 56.287 0.081 0.000 0.838 210 K CB 0.000 32.527 32.500 0.045 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543