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 2hds_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.502 177.584 -0.136 0.000 1.274 4 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 4 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 5 P HA 0.224 nan 4.420 nan 0.000 0.265 5 P C 0.670 177.864 177.300 -0.176 0.000 1.193 5 P CA 0.027 62.981 63.100 -0.244 0.000 0.765 5 P CB 0.649 32.120 31.700 -0.383 0.000 0.823 6 Q N 1.908 121.645 119.800 -0.104 0.000 2.170 6 Q HA -0.261 4.066 4.340 -0.021 0.000 0.203 6 Q C 1.920 177.874 176.000 -0.077 0.000 0.976 6 Q CA 1.402 57.170 55.803 -0.059 0.000 0.858 6 Q CB -0.003 28.712 28.738 -0.037 0.000 0.907 6 Q HN 0.533 nan 8.270 nan 0.000 0.433 7 Q N 0.050 119.773 119.800 -0.128 0.000 2.124 7 Q HA -0.171 4.156 4.340 -0.021 0.000 0.202 7 Q C 1.925 177.825 176.000 -0.167 0.000 0.977 7 Q CA 1.369 57.090 55.803 -0.137 0.000 0.850 7 Q CB -0.029 28.609 28.738 -0.168 0.000 0.901 7 Q HN 0.513 nan 8.270 nan 0.000 0.429 8 I N 0.675 121.101 120.570 -0.239 0.000 2.202 8 I HA -0.253 3.904 4.170 -0.021 0.000 0.242 8 I C 2.269 178.307 176.117 -0.133 0.000 1.091 8 I CA 1.248 62.415 61.300 -0.221 0.000 1.368 8 I CB -0.493 37.326 38.000 -0.301 0.000 1.058 8 I HN 0.326 nan 8.210 nan 0.000 0.410 9 N N 1.239 119.943 118.700 0.007 0.000 2.037 9 N HA -0.256 4.471 4.740 -0.021 0.000 0.196 9 N C 1.490 177.049 175.510 0.083 0.000 1.034 9 N CA 2.147 55.288 53.050 0.152 0.000 0.861 9 N CB -0.019 38.597 38.487 0.216 0.000 1.039 9 N HN 0.203 nan 8.380 nan 0.000 0.427 10 D N -0.233 120.183 120.400 0.027 0.000 2.097 10 D HA -0.106 4.521 4.640 -0.021 0.000 0.197 10 D C 1.896 178.197 176.300 0.002 0.000 0.984 10 D CA 0.617 54.637 54.000 0.033 0.000 0.826 10 D CB -0.410 40.392 40.800 0.004 0.000 0.973 10 D HN 0.336 nan 8.370 nan 0.000 0.460 11 I N 0.520 121.055 120.570 -0.058 0.000 2.315 11 I HA -0.198 3.959 4.170 -0.021 0.000 0.248 11 I C 2.099 178.162 176.117 -0.090 0.000 1.117 11 I CA 0.858 62.119 61.300 -0.064 0.000 1.404 11 I CB -0.054 37.898 38.000 -0.079 0.000 1.071 11 I HN -0.190 nan 8.210 nan 0.000 0.419 12 V N 0.153 119.946 119.914 -0.202 0.000 2.270 12 V HA -0.325 3.782 4.120 -0.021 0.000 0.245 12 V C 2.372 178.367 176.094 -0.164 0.000 1.043 12 V CA 2.379 64.495 62.300 -0.308 0.000 1.014 12 V CB -1.027 30.301 31.823 -0.824 0.000 0.645 12 V HN 0.470 nan 8.190 nan 0.000 0.447 13 H N -0.143 118.905 119.070 -0.036 0.000 2.387 13 H HA -0.089 4.454 4.556 -0.022 0.000 0.299 13 H C 2.518 177.898 175.328 0.085 0.000 1.090 13 H CA 1.675 57.815 56.048 0.153 0.000 1.332 13 H CB -0.039 29.804 29.762 0.136 0.000 1.386 13 H HN 0.281 nan 8.280 nan 0.000 0.516 14 R N -0.614 119.966 120.500 0.134 0.000 2.148 14 R HA -0.041 4.286 4.340 -0.021 0.000 0.223 14 R C 1.808 178.126 176.300 0.030 0.000 1.088 14 R CA 1.563 57.708 56.100 0.075 0.000 0.985 14 R CB 0.093 30.423 30.300 0.050 0.000 0.880 14 R HN 0.271 nan 8.270 nan 0.000 0.451 15 T N 0.736 115.291 114.554 0.002 0.000 2.901 15 T HA 0.075 4.412 4.350 -0.021 0.000 0.252 15 T C 1.725 176.379 174.700 -0.076 0.000 1.035 15 T CA 0.561 62.650 62.100 -0.018 0.000 1.142 15 T CB 0.152 69.013 68.868 -0.011 0.000 0.869 15 T HN 0.004 nan 8.240 nan 0.000 0.442 16 I N 1.804 122.286 120.570 -0.147 0.000 2.406 16 I HA -0.040 4.117 4.170 -0.021 0.000 0.249 16 I C 2.544 178.409 176.117 -0.420 0.000 1.122 16 I CA 1.167 62.248 61.300 -0.366 0.000 1.431 16 I CB -1.712 35.891 38.000 -0.662 0.000 1.087 16 I HN 0.239 nan 8.210 nan 0.000 0.424 17 T N 2.825 117.248 114.554 -0.218 0.000 2.684 17 T HA -0.074 4.263 4.350 -0.021 0.000 0.267 17 T C -0.344 174.287 174.700 -0.114 0.000 1.036 17 T CA 1.694 63.718 62.100 -0.126 0.000 1.148 17 T CB -1.338 67.601 68.868 0.119 0.000 0.863 17 T HN 0.274 nan 8.240 nan 0.000 0.436 18 P HA 0.053 nan 4.420 nan 0.000 0.221 18 P C 1.713 178.956 177.300 -0.095 0.000 1.150 18 P CA 0.539 63.603 63.100 -0.060 0.000 0.800 18 P CB -0.185 31.500 31.700 -0.026 0.000 0.787 19 L N -0.073 121.067 121.223 -0.138 0.000 2.012 19 L HA -0.139 4.188 4.340 -0.021 0.000 0.210 19 L C 2.441 179.168 176.870 -0.238 0.000 1.073 19 L CA 1.810 56.546 54.840 -0.173 0.000 0.748 19 L CB -1.239 40.704 42.059 -0.193 0.000 0.891 19 L HN -0.206 nan 8.230 nan 0.000 0.431 20 I N -0.553 119.846 120.570 -0.285 0.000 2.208 20 I HA -0.278 3.879 4.170 -0.021 0.000 0.245 20 I C 2.503 178.527 176.117 -0.156 0.000 1.097 20 I CA 1.501 62.642 61.300 -0.265 0.000 1.363 20 I CB -0.302 37.514 38.000 -0.307 0.000 1.051 20 I HN 0.393 nan 8.210 nan 0.000 0.413 21 E N 1.034 121.166 120.200 -0.113 0.000 2.047 21 E HA -0.246 4.091 4.350 -0.021 0.000 0.191 21 E C 2.171 178.736 176.600 -0.059 0.000 0.987 21 E CA 1.584 57.946 56.400 -0.062 0.000 0.799 21 E CB -0.119 29.559 29.700 -0.037 0.000 0.752 21 E HN 0.395 nan 8.360 nan 0.000 0.449 22 Q N -0.829 118.931 119.800 -0.066 0.000 2.124 22 Q HA -0.116 4.211 4.340 -0.021 0.000 0.202 22 Q C 1.807 177.778 176.000 -0.048 0.000 0.977 22 Q CA 1.260 57.035 55.803 -0.046 0.000 0.850 22 Q CB 0.098 28.812 28.738 -0.040 0.000 0.901 22 Q HN 0.311 nan 8.270 nan 0.000 0.429 23 Q N -0.097 119.648 119.800 -0.091 0.000 2.392 23 Q HA 0.019 4.346 4.340 -0.021 0.000 0.203 23 Q C -0.224 175.734 176.000 -0.070 0.000 0.917 23 Q CA 0.243 55.994 55.803 -0.086 0.000 0.939 23 Q CB 0.717 29.326 28.738 -0.215 0.000 1.063 23 Q HN 0.087 nan 8.270 nan 0.000 0.516 24 K N 0.315 120.672 120.400 -0.072 0.000 3.150 24 K HA -0.180 4.127 4.320 -0.021 0.000 0.267 24 K C -0.404 176.164 176.600 -0.053 0.000 1.028 24 K CA 0.434 56.691 56.287 -0.051 0.000 0.753 24 K CB -2.692 29.792 32.500 -0.028 0.000 1.288 24 K HN 0.339 nan 8.250 nan 0.000 0.473 25 I N 1.263 121.779 120.570 -0.090 0.000 2.471 25 I HA 0.018 4.175 4.170 -0.021 0.000 0.286 25 I C -0.732 175.382 176.117 -0.005 0.000 1.079 25 I CA -1.937 59.325 61.300 -0.063 0.000 1.398 25 I CB 0.824 38.724 38.000 -0.166 0.000 1.403 25 I HN -0.025 nan 8.210 nan 0.000 0.530 26 P HA 0.014 nan 4.420 nan 0.000 0.217 26 P C 0.316 177.713 177.300 0.163 0.000 1.151 26 P CA 0.451 63.568 63.100 0.029 0.000 0.828 26 P CB 0.329 31.944 31.700 -0.143 0.000 0.788 27 G N -1.273 107.660 108.800 0.221 0.000 2.733 27 G HA2 0.649 4.596 3.960 -0.021 0.000 0.297 27 G HA3 0.649 4.596 3.960 -0.021 0.000 0.297 27 G C -1.952 173.189 174.900 0.402 0.000 1.422 27 G CA -0.335 44.955 45.100 0.317 0.000 0.942 27 G HN 0.017 nan 8.290 nan 0.000 0.510 28 M N 1.332 121.202 119.600 0.449 0.000 2.465 28 M HA 0.824 5.291 4.480 -0.021 0.000 0.284 28 M C -1.343 175.274 176.300 0.528 0.000 1.212 28 M CA -0.372 55.163 55.300 0.392 0.000 0.910 28 M CB 2.285 34.972 32.600 0.146 0.000 1.725 28 M HN 1.323 nan 8.290 nan 0.000 0.477 29 A N 3.079 126.077 122.820 0.297 0.000 2.386 29 A HA 0.904 5.211 4.320 -0.021 0.000 0.311 29 A C -1.738 176.038 177.584 0.320 0.000 1.068 29 A CA -0.670 51.573 52.037 0.345 0.000 0.743 29 A CB 1.726 20.875 19.000 0.249 0.000 1.258 29 A HN 0.765 nan 8.150 nan 0.000 0.429 30 V N 0.875 121.076 119.914 0.479 0.000 2.709 30 V HA 0.784 4.891 4.120 -0.021 0.000 0.308 30 V C 0.129 176.503 176.094 0.466 0.000 1.062 30 V CA -0.253 62.313 62.300 0.444 0.000 0.901 30 V CB 1.804 33.926 31.823 0.498 0.000 1.003 30 V HN 1.411 nan 8.190 nan 0.000 0.425 31 A N 3.937 126.972 122.820 0.359 0.000 2.342 31 A HA 0.898 5.205 4.320 -0.021 0.000 0.323 31 A C -1.030 176.686 177.584 0.219 0.000 1.125 31 A CA -0.574 51.624 52.037 0.268 0.000 0.785 31 A CB 1.745 20.881 19.000 0.227 0.000 1.221 31 A HN 0.666 nan 8.150 nan 0.000 0.463 32 V N 3.910 123.955 119.914 0.218 0.000 2.459 32 V HA 0.358 4.465 4.120 -0.021 0.000 0.295 32 V C -0.453 175.739 176.094 0.162 0.000 1.029 32 V CA -0.509 61.913 62.300 0.203 0.000 0.874 32 V CB 1.539 33.510 31.823 0.248 0.000 0.985 32 V HN 0.720 nan 8.190 nan 0.000 0.438 33 I N 5.227 125.863 120.570 0.110 0.000 2.312 33 I HA 0.360 4.518 4.170 -0.021 0.000 0.290 33 I C -0.888 175.326 176.117 0.163 0.000 1.008 33 I CA -0.346 60.993 61.300 0.065 0.000 1.226 33 I CB 0.950 38.930 38.000 -0.034 0.000 1.371 33 I HN 0.672 nan 8.210 nan 0.000 0.468 34 Y N 7.203 127.564 120.300 0.102 0.000 2.346 34 Y HA 0.353 4.890 4.550 -0.022 0.000 0.332 34 Y C 0.514 176.463 175.900 0.083 0.000 0.985 34 Y CA -0.208 57.953 58.100 0.101 0.000 1.112 34 Y CB 1.034 39.578 38.460 0.140 0.000 1.170 34 Y HN 0.811 nan 8.280 nan 0.000 0.447 35 Q N 2.476 122.001 119.800 -0.459 0.000 1.548 35 Q HA -0.293 4.034 4.340 -0.021 0.000 0.362 35 Q C 1.130 177.040 176.000 -0.150 0.000 0.909 35 Q CA 1.464 57.070 55.803 -0.329 0.000 0.779 35 Q CB -1.434 27.094 28.738 -0.351 0.000 3.939 35 Q HN 1.035 nan 8.270 nan 0.000 0.634 36 G N 1.011 109.754 108.800 -0.093 0.000 2.848 36 G HA2 0.047 3.994 3.960 -0.021 0.000 0.208 36 G HA3 0.047 3.994 3.960 -0.021 0.000 0.208 36 G C 0.132 174.979 174.900 -0.089 0.000 1.152 36 G CA 0.860 45.907 45.100 -0.088 0.000 0.789 36 G HN 0.266 nan 8.290 nan 0.000 0.531 37 K N 0.464 120.823 120.400 -0.068 0.000 2.422 37 K HA 0.505 4.812 4.320 -0.021 0.000 0.251 37 K C -3.089 173.300 176.600 -0.350 0.000 0.933 37 K CA -2.184 53.994 56.287 -0.181 0.000 0.798 37 K CB 3.331 35.733 32.500 -0.164 0.000 1.238 37 K HN -0.188 nan 8.250 nan 0.000 0.428 38 P HA 0.272 nan 4.420 nan 0.000 0.290 38 P C -1.582 175.020 177.300 -1.162 0.000 1.275 38 P CA -0.444 62.260 63.100 -0.659 0.000 0.841 38 P CB 0.752 32.126 31.700 -0.543 0.000 1.042 39 Y N 0.822 120.808 120.300 -0.523 0.000 2.406 39 Y HA 0.453 4.990 4.550 -0.022 0.000 0.340 39 Y C -0.205 175.320 175.900 -0.624 0.000 0.975 39 Y CA -0.576 57.231 58.100 -0.488 0.000 1.056 39 Y CB 1.832 40.220 38.460 -0.119 0.000 1.210 39 Y HN 0.271 nan 8.280 nan 0.000 0.448 40 Y N 2.478 122.577 120.300 -0.335 0.000 2.468 40 Y HA 0.729 5.266 4.550 -0.021 0.000 0.342 40 Y C -0.979 174.408 175.900 -0.855 0.000 1.021 40 Y CA -1.756 56.143 58.100 -0.336 0.000 1.079 40 Y CB 1.468 39.823 38.460 -0.176 0.000 1.226 40 Y HN 0.393 nan 8.280 nan 0.000 0.460 41 F N 0.028 120.039 119.950 0.101 0.000 2.591 41 F HA 0.641 5.155 4.527 -0.022 0.000 0.309 41 F C -0.272 175.359 175.800 -0.282 0.000 1.098 41 F CA -0.922 56.932 58.000 -0.242 0.000 0.937 41 F CB 2.503 41.269 39.000 -0.390 0.000 1.250 41 F HN 0.421 nan 8.300 nan 0.000 0.447 42 T N -1.334 112.989 114.554 -0.384 0.000 2.903 42 T HA 0.683 5.020 4.350 -0.021 0.000 0.299 42 T C -1.712 172.805 174.700 -0.305 0.000 1.093 42 T CA -0.688 61.340 62.100 -0.119 0.000 1.002 42 T CB 1.888 70.787 68.868 0.052 0.000 1.127 42 T HN 0.613 nan 8.240 nan 0.000 0.488 43 W N 0.431 121.811 121.300 0.133 0.000 3.127 43 W HA 0.506 5.152 4.660 -0.023 0.000 0.330 43 W C 0.763 177.307 176.519 0.041 0.000 1.187 43 W CA -0.210 57.189 57.345 0.090 0.000 1.198 43 W CB 1.726 31.247 29.460 0.102 0.000 1.408 43 W HN 1.412 nan 8.180 nan 0.000 0.529 44 G N 1.365 110.267 108.800 0.170 0.000 2.562 44 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.250 44 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.250 44 G C -1.789 172.950 174.900 -0.269 0.000 1.269 44 G CA -0.241 44.882 45.100 0.039 0.000 0.919 44 G HN 0.493 nan 8.290 nan 0.000 0.574 45 Y N 0.305 120.696 120.300 0.150 0.000 2.376 45 Y HA 0.614 5.153 4.550 -0.019 0.000 0.340 45 Y C 1.332 177.333 175.900 0.168 0.000 0.965 45 Y CA 0.200 58.377 58.100 0.127 0.000 1.078 45 Y CB 1.921 40.417 38.460 0.061 0.000 1.193 45 Y HN 0.861 nan 8.280 nan 0.000 0.452 46 A N 1.249 124.216 122.820 0.246 0.000 1.970 46 A HA -0.043 4.264 4.320 -0.021 0.000 0.216 46 A C 0.275 178.074 177.584 0.357 0.000 1.170 46 A CA 1.557 53.726 52.037 0.220 0.000 0.645 46 A CB 0.017 19.079 19.000 0.103 0.000 0.816 46 A HN 0.637 nan 8.150 nan 0.000 0.447 47 D N -1.272 119.364 120.400 0.393 0.000 2.479 47 D HA 0.398 5.025 4.640 -0.021 0.000 0.246 47 D C 0.614 177.092 176.300 0.296 0.000 1.336 47 D CA -0.474 53.787 54.000 0.435 0.000 0.967 47 D CB 0.677 41.721 40.800 0.407 0.000 1.275 47 D HN 0.128 nan 8.370 nan 0.000 0.577 48 I N 2.220 122.909 120.570 0.197 0.000 2.142 48 I HA -0.227 3.930 4.170 -0.021 0.000 0.240 48 I C 2.415 178.472 176.117 -0.098 0.000 1.078 48 I CA 1.356 62.599 61.300 -0.095 0.000 1.343 48 I CB -0.073 37.760 38.000 -0.278 0.000 1.046 48 I HN 0.451 nan 8.210 nan 0.000 0.405 49 A N 0.620 123.423 122.820 -0.028 0.000 1.933 49 A HA -0.172 4.135 4.320 -0.021 0.000 0.218 49 A C 2.168 179.739 177.584 -0.021 0.000 1.175 49 A CA 1.460 53.464 52.037 -0.054 0.000 0.628 49 A CB -0.351 18.608 19.000 -0.069 0.000 0.814 49 A HN 0.361 nan 8.150 nan 0.000 0.444 50 K N -0.646 119.777 120.400 0.038 0.000 2.404 50 K HA 0.097 4.404 4.320 -0.021 0.000 0.194 50 K C -0.404 176.256 176.600 0.100 0.000 1.023 50 K CA 0.218 56.547 56.287 0.070 0.000 1.094 50 K CB 0.131 32.695 32.500 0.107 0.000 0.841 50 K HN 0.443 nan 8.250 nan 0.000 0.523 51 K N 1.444 121.901 120.400 0.095 0.000 3.071 51 K HA -0.168 4.139 4.320 -0.021 0.000 0.265 51 K C -0.735 176.087 176.600 0.371 0.000 1.060 51 K CA 0.544 56.950 56.287 0.197 0.000 0.767 51 K CB -1.141 31.432 32.500 0.122 0.000 1.241 51 K HN 0.187 nan 8.250 nan 0.000 0.486 52 Q N 0.569 120.578 119.800 0.348 0.000 2.274 52 Q HA 0.259 4.586 4.340 -0.021 0.000 0.256 52 Q C -2.131 173.988 176.000 0.198 0.000 0.927 52 Q CA -1.923 54.022 55.803 0.237 0.000 0.939 52 Q CB 1.194 30.046 28.738 0.190 0.000 1.201 52 Q HN 0.120 nan 8.270 nan 0.000 0.426 53 P HA 0.117 nan 4.420 nan 0.000 0.276 53 P C -0.203 177.080 177.300 -0.029 0.000 1.244 53 P CA -0.432 62.567 63.100 -0.169 0.000 0.801 53 P CB 0.899 32.507 31.700 -0.153 0.000 1.006 54 V N 1.980 121.892 119.914 -0.003 0.000 2.572 54 V HA 0.226 4.333 4.120 -0.021 0.000 0.291 54 V C 1.269 177.413 176.094 0.082 0.000 1.039 54 V CA 0.673 63.042 62.300 0.116 0.000 1.055 54 V CB 0.177 32.168 31.823 0.280 0.000 0.969 54 V HN 0.868 nan 8.190 nan 0.000 0.482 55 T N 1.465 116.071 114.554 0.086 0.000 2.858 55 T HA 0.361 4.698 4.350 -0.021 0.000 0.285 55 T C 0.485 175.212 174.700 0.045 0.000 1.052 55 T CA -0.716 61.404 62.100 0.034 0.000 1.009 55 T CB 1.684 70.550 68.868 -0.004 0.000 1.241 55 T HN 0.453 nan 8.240 nan 0.000 0.542 56 Q N -0.396 119.374 119.800 -0.049 0.000 2.436 56 Q HA -0.019 4.308 4.340 -0.021 0.000 0.209 56 Q C 1.331 177.257 176.000 -0.124 0.000 0.965 56 Q CA 1.009 56.728 55.803 -0.141 0.000 0.910 56 Q CB -0.096 28.445 28.738 -0.329 0.000 0.980 56 Q HN 0.574 nan 8.270 nan 0.000 0.491 57 Q N -0.675 119.076 119.800 -0.081 0.000 2.282 57 Q HA 0.094 4.421 4.340 -0.021 0.000 0.206 57 Q C -0.164 175.836 176.000 -0.000 0.000 0.878 57 Q CA 0.239 55.988 55.803 -0.091 0.000 0.944 57 Q CB 0.931 29.593 28.738 -0.128 0.000 1.100 57 Q HN 0.046 nan 8.270 nan 0.000 0.509 58 T N 1.257 115.846 114.554 0.059 0.000 2.888 58 T HA 0.227 4.564 4.350 -0.021 0.000 0.301 58 T C -0.010 174.740 174.700 0.084 0.000 1.001 58 T CA -0.060 62.063 62.100 0.039 0.000 1.147 58 T CB 0.322 69.193 68.868 0.005 0.000 0.931 58 T HN 0.148 nan 8.240 nan 0.000 0.541 59 L N 3.988 125.229 121.223 0.029 0.000 2.305 59 L HA 0.492 4.819 4.340 -0.021 0.000 0.281 59 L C -0.490 176.387 176.870 0.012 0.000 1.085 59 L CA -0.474 54.410 54.840 0.073 0.000 0.813 59 L CB 0.367 42.420 42.059 -0.009 0.000 1.157 59 L HN 0.541 nan 8.230 nan 0.000 0.436 60 F N 0.561 120.580 119.950 0.114 0.000 2.522 60 F HA 0.349 4.864 4.527 -0.020 0.000 0.324 60 F C 0.410 176.040 175.800 -0.285 0.000 1.077 60 F CA -0.879 57.157 58.000 0.059 0.000 0.944 60 F CB 1.443 40.598 39.000 0.258 0.000 1.175 60 F HN 0.394 nan 8.300 nan 0.000 0.468 61 E N 2.917 122.669 120.200 -0.748 0.000 2.299 61 E HA 0.132 4.469 4.350 -0.021 0.000 0.272 61 E C 0.517 177.049 176.600 -0.114 0.000 1.043 61 E CA -0.026 56.082 56.400 -0.488 0.000 0.895 61 E CB 0.796 30.075 29.700 -0.702 0.000 1.011 61 E HN 0.625 nan 8.360 nan 0.000 0.432 62 L N 2.926 124.155 121.223 0.011 0.000 2.395 62 L HA 0.027 4.354 4.340 -0.021 0.000 0.218 62 L C 1.471 178.434 176.870 0.155 0.000 1.130 62 L CA 0.550 55.459 54.840 0.115 0.000 0.826 62 L CB -0.879 41.250 42.059 0.116 0.000 0.941 62 L HN 0.910 nan 8.230 nan 0.000 0.451 63 G N 0.430 109.321 108.800 0.153 0.000 2.596 63 G HA2 -0.391 3.556 3.960 -0.021 0.000 0.295 63 G HA3 -0.391 3.556 3.960 -0.021 0.000 0.295 63 G C 0.830 175.869 174.900 0.232 0.000 1.240 63 G CA 0.398 45.623 45.100 0.209 0.000 0.985 63 G HN 0.216 nan 8.290 nan 0.000 0.555 64 S N -0.081 115.757 115.700 0.231 0.000 2.507 64 S HA 0.048 4.505 4.470 -0.021 0.000 0.235 64 S C 2.364 177.087 174.600 0.204 0.000 0.988 64 S CA 1.236 59.585 58.200 0.249 0.000 0.944 64 S CB -0.080 63.306 63.200 0.310 0.000 0.762 64 S HN 0.733 nan 8.310 nan 0.000 0.526 65 V N 1.721 121.743 119.914 0.179 0.000 2.720 65 V HA -0.151 3.956 4.120 -0.021 0.000 0.256 65 V C 2.153 178.354 176.094 0.177 0.000 1.082 65 V CA 1.454 63.840 62.300 0.143 0.000 1.101 65 V CB -0.893 31.035 31.823 0.174 0.000 0.693 65 V HN 0.458 nan 8.190 nan 0.000 0.479 66 S N -0.106 115.725 115.700 0.218 0.000 2.402 66 S HA -0.267 4.190 4.470 -0.021 0.000 0.233 66 S C 1.915 176.664 174.600 0.248 0.000 1.030 66 S CA 1.478 59.836 58.200 0.263 0.000 1.003 66 S CB -0.303 62.992 63.200 0.159 0.000 0.813 66 S HN 0.656 nan 8.310 nan 0.000 0.477 67 K N 0.859 121.360 120.400 0.169 0.000 2.209 67 K HA -0.105 4.202 4.320 -0.021 0.000 0.204 67 K C 2.500 179.126 176.600 0.044 0.000 1.048 67 K CA 1.575 57.945 56.287 0.138 0.000 0.940 67 K CB -0.504 32.099 32.500 0.172 0.000 0.729 67 K HN 0.639 nan 8.250 nan 0.000 0.451 68 T N -0.938 113.539 114.554 -0.129 0.000 2.821 68 T HA -0.133 4.204 4.350 -0.021 0.000 0.267 68 T C 1.765 176.466 174.700 0.002 0.000 1.046 68 T CA 0.924 62.775 62.100 -0.415 0.000 1.139 68 T CB -0.424 67.773 68.868 -1.120 0.000 0.871 68 T HN 0.032 nan 8.240 nan 0.000 0.454 69 F N 2.209 122.219 119.950 0.101 0.000 2.134 69 F HA 0.012 4.527 4.527 -0.021 0.000 0.299 69 F C 3.049 178.913 175.800 0.108 0.000 1.097 69 F CA 1.482 59.505 58.000 0.038 0.000 1.264 69 F CB -1.232 37.670 39.000 -0.163 0.000 1.001 69 F HN 0.148 nan 8.300 nan 0.000 0.479 70 T N -0.503 114.246 114.554 0.325 0.000 2.720 70 T HA -0.157 4.180 4.350 -0.021 0.000 0.268 70 T C 2.371 177.258 174.700 0.311 0.000 1.037 70 T CA 1.467 63.769 62.100 0.337 0.000 1.144 70 T CB -1.089 67.974 68.868 0.325 0.000 0.864 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 G N 0.950 109.900 108.800 0.250 0.000 2.421 71 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.216 71 G HA3 -0.174 3.773 3.960 -0.021 0.000 0.216 71 G C 1.710 176.765 174.900 0.259 0.000 1.171 71 G CA 0.873 46.116 45.100 0.238 0.000 0.775 71 G HN 0.437 nan 8.290 nan 0.000 0.543 72 V N 0.604 120.680 119.914 0.269 0.000 2.358 72 V HA -0.111 3.997 4.120 -0.021 0.000 0.246 72 V C 2.686 178.898 176.094 0.197 0.000 1.047 72 V CA 1.560 64.027 62.300 0.278 0.000 1.035 72 V CB -0.408 31.672 31.823 0.428 0.000 0.658 72 V HN 0.342 nan 8.190 nan 0.000 0.452 73 L N 1.292 122.607 121.223 0.153 0.000 2.042 73 L HA -0.074 4.254 4.340 -0.021 0.000 0.210 73 L C 2.336 179.219 176.870 0.020 0.000 1.076 73 L CA 2.471 57.322 54.840 0.018 0.000 0.749 73 L CB -1.241 40.745 42.059 -0.122 0.000 0.893 73 L HN 0.283 nan 8.230 nan 0.000 0.432 74 G N -1.264 107.602 108.800 0.110 0.000 2.418 74 G HA2 -0.210 3.737 3.960 -0.021 0.000 0.217 74 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.217 74 G C 1.538 176.542 174.900 0.173 0.000 1.158 74 G CA 0.582 45.763 45.100 0.135 0.000 0.771 74 G HN 0.596 nan 8.290 nan 0.000 0.545 75 G N 0.724 109.639 108.800 0.193 0.000 2.440 75 G HA2 -0.289 3.658 3.960 -0.021 0.000 0.218 75 G HA3 -0.289 3.658 3.960 -0.021 0.000 0.218 75 G C 1.459 176.415 174.900 0.094 0.000 1.154 75 G CA 1.450 46.639 45.100 0.150 0.000 0.767 75 G HN 0.517 nan 8.290 nan 0.000 0.552 76 D N 0.444 120.887 120.400 0.072 0.000 2.144 76 D HA 0.035 4.662 4.640 -0.021 0.000 0.199 76 D C 2.652 178.956 176.300 0.006 0.000 0.984 76 D CA 1.457 55.477 54.000 0.032 0.000 0.834 76 D CB -0.267 40.543 40.800 0.017 0.000 0.955 76 D HN 0.261 nan 8.370 nan 0.000 0.465 77 A N -0.000 122.812 122.820 -0.012 0.000 1.930 77 A HA -0.091 4.217 4.320 -0.021 0.000 0.217 77 A C 2.305 179.884 177.584 -0.008 0.000 1.175 77 A CA 1.063 53.076 52.037 -0.039 0.000 0.627 77 A CB -0.729 18.211 19.000 -0.100 0.000 0.815 77 A HN 0.384 nan 8.150 nan 0.000 0.443 78 I N -0.180 120.406 120.570 0.027 0.000 2.179 78 I HA -0.276 3.881 4.170 -0.021 0.000 0.242 78 I C 2.950 179.091 176.117 0.040 0.000 1.088 78 I CA 1.157 62.486 61.300 0.048 0.000 1.357 78 I CB -0.354 37.695 38.000 0.082 0.000 1.051 78 I HN 0.334 nan 8.210 nan 0.000 0.409 79 A N 0.682 123.525 122.820 0.038 0.000 1.972 79 A HA -0.178 4.129 4.320 -0.021 0.000 0.219 79 A C 2.317 179.911 177.584 0.017 0.000 1.169 79 A CA 1.389 53.444 52.037 0.029 0.000 0.635 79 A CB -0.568 18.450 19.000 0.029 0.000 0.810 79 A HN 0.342 nan 8.150 nan 0.000 0.446 80 R N -1.452 119.054 120.500 0.009 0.000 2.316 80 R HA 0.124 4.451 4.340 -0.021 0.000 0.202 80 R C 1.342 177.647 176.300 0.008 0.000 1.029 80 R CA 0.559 56.660 56.100 0.002 0.000 1.018 80 R CB -0.207 30.086 30.300 -0.012 0.000 0.888 80 R HN 0.709 nan 8.270 nan 0.000 0.471 81 G N 0.876 109.686 108.800 0.017 0.000 2.143 81 G HA2 -0.314 3.633 3.960 -0.021 0.000 0.248 81 G HA3 -0.314 3.633 3.960 -0.021 0.000 0.248 81 G C 0.517 175.437 174.900 0.034 0.000 0.991 81 G CA 0.540 45.657 45.100 0.027 0.000 0.689 81 G HN 0.446 nan 8.290 nan 0.000 0.522 82 E N -0.562 119.650 120.200 0.020 0.000 2.112 82 E HA 0.223 4.560 4.350 -0.021 0.000 0.190 82 E C 1.566 178.199 176.600 0.055 0.000 0.979 82 E CA 1.163 57.578 56.400 0.024 0.000 0.814 82 E CB 0.159 29.848 29.700 -0.019 0.000 0.762 82 E HN 0.902 nan 8.360 nan 0.000 0.460 83 I N -2.605 117.981 120.570 0.025 0.000 3.074 83 I HA 0.493 4.651 4.170 -0.021 0.000 0.310 83 I C -1.245 174.924 176.117 0.087 0.000 1.153 83 I CA -1.229 60.092 61.300 0.036 0.000 0.993 83 I CB 2.273 40.142 38.000 -0.218 0.000 1.237 83 I HN -0.351 nan 8.210 nan 0.000 0.443 84 K N 2.777 123.264 120.400 0.144 0.000 2.378 84 K HA 0.495 4.802 4.320 -0.021 0.000 0.252 84 K C 0.130 176.810 176.600 0.132 0.000 0.931 84 K CA -0.759 55.602 56.287 0.124 0.000 0.794 84 K CB 2.895 35.469 32.500 0.123 0.000 1.181 84 K HN 0.621 nan 8.250 nan 0.000 0.425 85 L N 1.096 122.380 121.223 0.102 0.000 2.275 85 L HA -0.164 4.163 4.340 -0.021 0.000 0.215 85 L C 1.954 178.859 176.870 0.058 0.000 1.119 85 L CA 1.288 56.172 54.840 0.073 0.000 0.790 85 L CB -0.220 41.837 42.059 -0.004 0.000 0.919 85 L HN 0.700 nan 8.230 nan 0.000 0.443 86 S N -2.674 113.069 115.700 0.072 0.000 2.562 86 S HA 0.003 4.460 4.470 -0.021 0.000 0.221 86 S C 0.576 175.239 174.600 0.105 0.000 0.975 86 S CA -0.306 57.932 58.200 0.063 0.000 0.918 86 S CB -0.370 62.865 63.200 0.059 0.000 0.772 86 S HN 0.216 nan 8.310 nan 0.000 0.531 87 D N 4.086 124.582 120.400 0.160 0.000 2.414 87 D HA 0.293 4.920 4.640 -0.021 0.000 0.242 87 D C -2.558 173.873 176.300 0.219 0.000 1.129 87 D CA -1.510 52.615 54.000 0.207 0.000 0.885 87 D CB 0.681 41.728 40.800 0.412 0.000 1.198 87 D HN 0.174 nan 8.370 nan 0.000 0.437 88 P HA 0.038 nan 4.420 nan 0.000 0.268 88 P C 0.774 178.227 177.300 0.256 0.000 1.205 88 P CA -0.143 63.081 63.100 0.206 0.000 0.771 88 P CB 0.504 32.292 31.700 0.148 0.000 0.858 89 T N 0.827 115.566 114.554 0.307 0.000 2.699 89 T HA -0.183 4.154 4.350 -0.021 0.000 0.268 89 T C 1.639 176.476 174.700 0.227 0.000 1.036 89 T CA 2.524 64.809 62.100 0.310 0.000 1.147 89 T CB -1.114 67.959 68.868 0.340 0.000 0.862 89 T HN 0.648 nan 8.240 nan 0.000 0.446 90 T N 0.333 114.980 114.554 0.156 0.000 3.007 90 T HA -0.011 4.326 4.350 -0.021 0.000 0.270 90 T C 1.736 176.442 174.700 0.011 0.000 1.107 90 T CA 1.073 63.215 62.100 0.070 0.000 1.118 90 T CB -0.250 68.653 68.868 0.058 0.000 0.889 90 T HN 0.418 nan 8.240 nan 0.000 0.506 91 K N 0.238 120.597 120.400 -0.068 0.000 2.147 91 K HA -0.110 4.197 4.320 -0.021 0.000 0.205 91 K C 1.251 177.562 176.600 -0.481 0.000 1.049 91 K CA 1.292 57.386 56.287 -0.322 0.000 0.936 91 K CB -0.207 31.986 32.500 -0.511 0.000 0.722 91 K HN 0.565 nan 8.250 nan 0.000 0.446 92 Y N -2.574 117.765 120.300 0.065 0.000 2.462 92 Y HA 0.082 4.619 4.550 -0.021 0.000 0.261 92 Y C 0.236 176.189 175.900 0.088 0.000 1.146 92 Y CA -0.510 57.611 58.100 0.036 0.000 1.283 92 Y CB 0.649 39.102 38.460 -0.011 0.000 1.090 92 Y HN 0.128 nan 8.280 nan 0.000 0.526 93 W N 2.880 124.170 121.300 -0.017 0.000 1.851 93 W HA 0.361 5.008 4.660 -0.022 0.000 0.303 93 W C -2.491 173.970 176.519 -0.096 0.000 0.969 93 W CA -3.333 53.967 57.345 -0.074 0.000 1.537 93 W CB 0.841 30.212 29.460 -0.148 0.000 1.682 93 W HN -0.161 nan 8.180 nan 0.000 0.367 94 P HA -0.171 nan 4.420 nan 0.000 0.222 94 P C 0.863 178.122 177.300 -0.069 0.000 1.147 94 P CA 1.595 64.703 63.100 0.014 0.000 0.790 94 P CB 0.498 32.210 31.700 0.020 0.000 0.780 95 E N -0.295 119.846 120.200 -0.098 0.000 2.338 95 E HA -0.028 4.309 4.350 -0.021 0.000 0.197 95 E C 0.942 177.282 176.600 -0.434 0.000 1.007 95 E CA 0.256 56.525 56.400 -0.218 0.000 0.849 95 E CB -0.737 28.878 29.700 -0.143 0.000 0.774 95 E HN 0.279 nan 8.360 nan 0.000 0.506 96 L N 2.035 122.883 121.223 -0.626 0.000 2.382 96 L HA 0.047 4.374 4.340 -0.021 0.000 0.259 96 L C 0.908 177.598 176.870 -0.301 0.000 1.291 96 L CA 0.039 54.480 54.840 -0.664 0.000 1.176 96 L CB -0.104 41.380 42.059 -0.958 0.000 1.373 96 L HN 0.224 nan 8.230 nan 0.000 0.426 97 T N -2.122 112.325 114.554 -0.178 0.000 3.081 97 T HA 0.193 4.530 4.350 -0.021 0.000 0.255 97 T C 0.943 175.660 174.700 0.028 0.000 1.113 97 T CA 0.110 62.177 62.100 -0.054 0.000 1.082 97 T CB 0.247 69.085 68.868 -0.049 0.000 0.939 97 T HN 0.413 nan 8.240 nan 0.000 0.506 98 A N 2.398 125.263 122.820 0.075 0.000 2.445 98 A HA 0.387 4.694 4.320 -0.021 0.000 0.242 98 A C 1.523 179.224 177.584 0.195 0.000 1.075 98 A CA -0.289 51.831 52.037 0.138 0.000 0.777 98 A CB 0.362 19.473 19.000 0.185 0.000 1.013 98 A HN 0.626 nan 8.150 nan 0.000 0.493 99 K N 1.300 121.756 120.400 0.093 0.000 2.283 99 K HA -0.183 4.124 4.320 -0.021 0.000 0.202 99 K C 1.421 178.040 176.600 0.032 0.000 1.048 99 K CA 1.335 57.658 56.287 0.061 0.000 0.948 99 K CB -0.027 32.480 32.500 0.013 0.000 0.742 99 K HN 0.772 nan 8.250 nan 0.000 0.458 100 Q N 0.556 120.334 119.800 -0.037 0.000 2.364 100 Q HA -0.163 4.164 4.340 -0.021 0.000 0.207 100 Q C 0.917 176.771 176.000 -0.243 0.000 0.970 100 Q CA 1.164 56.838 55.803 -0.215 0.000 0.888 100 Q CB -0.514 27.962 28.738 -0.437 0.000 0.951 100 Q HN 0.586 nan 8.270 nan 0.000 0.469 101 W N 1.929 123.265 121.300 0.060 0.000 2.678 101 W HA 0.081 4.728 4.660 -0.022 0.000 0.256 101 W C 0.653 177.230 176.519 0.095 0.000 1.280 101 W CA -0.023 57.388 57.345 0.110 0.000 1.345 101 W CB -0.197 29.317 29.460 0.090 0.000 1.118 101 W HN 0.151 nan 8.180 nan 0.000 0.629 102 N N 0.298 119.113 118.700 0.193 0.000 2.447 102 N HA 0.263 4.990 4.740 -0.021 0.000 0.263 102 N C 1.067 176.655 175.510 0.131 0.000 1.226 102 N CA 1.887 55.026 53.050 0.149 0.000 0.906 102 N CB 0.570 39.114 38.487 0.094 0.000 1.060 102 N HN 0.203 nan 8.380 nan 0.000 0.468 103 G N 2.896 111.797 108.800 0.168 0.000 2.175 103 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.244 103 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.244 103 G C 0.122 175.187 174.900 0.274 0.000 0.982 103 G CA 0.095 45.306 45.100 0.186 0.000 0.641 103 G HN 0.574 nan 8.290 nan 0.000 0.527 104 I N 2.922 123.673 120.570 0.303 0.000 2.312 104 I HA 0.389 4.546 4.170 -0.021 0.000 0.291 104 I C 1.199 177.613 176.117 0.494 0.000 1.031 104 I CA 0.138 61.700 61.300 0.436 0.000 1.293 104 I CB 1.087 39.281 38.000 0.323 0.000 1.403 104 I HN 0.298 nan 8.210 nan 0.000 0.484 105 T N 3.090 117.969 114.554 0.543 0.000 2.936 105 T HA 0.442 4.779 4.350 -0.021 0.000 0.282 105 T C 1.253 176.086 174.700 0.220 0.000 1.003 105 T CA -0.865 61.383 62.100 0.247 0.000 1.005 105 T CB 1.474 70.358 68.868 0.027 0.000 1.097 105 T HN 0.426 nan 8.240 nan 0.000 0.532 106 L N 0.357 121.700 121.223 0.200 0.000 2.079 106 L HA -0.047 4.280 4.340 -0.021 0.000 0.210 106 L C 2.568 179.459 176.870 0.034 0.000 1.081 106 L CA 1.014 55.987 54.840 0.222 0.000 0.752 106 L CB -0.819 41.409 42.059 0.281 0.000 0.896 106 L HN 0.610 nan 8.230 nan 0.000 0.433 107 L N -0.274 120.903 121.223 -0.077 0.000 2.012 107 L HA -0.266 4.061 4.340 -0.021 0.000 0.210 107 L C 2.410 179.229 176.870 -0.084 0.000 1.073 107 L CA 1.980 56.701 54.840 -0.197 0.000 0.748 107 L CB -0.656 41.292 42.059 -0.184 0.000 0.891 107 L HN 0.234 nan 8.230 nan 0.000 0.431 108 H N -1.073 118.067 119.070 0.117 0.000 2.319 108 H HA -0.165 4.378 4.556 -0.022 0.000 0.299 108 H C 2.249 177.581 175.328 0.007 0.000 1.092 108 H CA 1.758 57.867 56.048 0.101 0.000 1.302 108 H CB -0.208 29.637 29.762 0.139 0.000 1.373 108 H HN 0.320 nan 8.280 nan 0.000 0.497 109 L N 0.145 121.461 121.223 0.156 0.000 2.012 109 L HA -0.198 4.129 4.340 -0.021 0.000 0.210 109 L C 2.818 179.616 176.870 -0.119 0.000 1.073 109 L CA 0.929 55.824 54.840 0.091 0.000 0.748 109 L CB -0.524 41.657 42.059 0.202 0.000 0.891 109 L HN 0.358 nan 8.230 nan 0.000 0.431 110 A N -0.422 122.168 122.820 -0.384 0.000 2.015 110 A HA -0.151 4.156 4.320 -0.021 0.000 0.219 110 A C 2.055 179.241 177.584 -0.663 0.000 1.163 110 A CA 1.982 53.559 52.037 -0.768 0.000 0.646 110 A CB -0.632 17.520 19.000 -1.414 0.000 0.806 110 A HN 0.536 nan 8.150 nan 0.000 0.448 111 T N -6.649 107.618 114.554 -0.479 0.000 3.132 111 T HA 0.329 4.666 4.350 -0.021 0.000 0.274 111 T C 0.206 174.685 174.700 -0.368 0.000 1.011 111 T CA 0.216 62.060 62.100 -0.426 0.000 0.899 111 T CB -0.498 68.401 68.868 0.053 0.000 1.089 111 T HN 0.697 nan 8.240 nan 0.000 0.543 112 Y N 0.889 121.186 120.300 -0.005 0.000 4.272 112 Y HA -0.253 4.284 4.550 -0.021 0.000 0.232 112 Y C 1.195 177.074 175.900 -0.035 0.000 1.149 112 Y CA 0.521 58.621 58.100 -0.001 0.000 1.961 112 Y CB -3.147 35.339 38.460 0.043 0.000 1.611 112 Y HN 0.606 nan 8.280 nan 0.000 0.682 113 T N -4.444 110.108 114.554 -0.003 0.000 3.182 113 T HA 0.688 5.025 4.350 -0.021 0.000 0.277 113 T C 1.422 176.092 174.700 -0.049 0.000 1.013 113 T CA 0.179 62.195 62.100 -0.139 0.000 0.900 113 T CB 0.569 69.080 68.868 -0.596 0.000 1.098 113 T HN 0.505 nan 8.240 nan 0.000 0.543 114 A N 1.256 124.109 122.820 0.056 0.000 2.119 114 A HA 0.582 4.889 4.320 -0.021 0.000 0.217 114 A C 1.859 179.509 177.584 0.110 0.000 1.153 114 A CA 0.574 52.629 52.037 0.030 0.000 0.692 114 A CB -0.798 18.231 19.000 0.048 0.000 0.799 114 A HN 1.478 nan 8.150 nan 0.000 0.458 115 G N -2.854 106.087 108.800 0.235 0.000 2.189 115 G HA2 0.402 4.349 3.960 -0.021 0.000 0.113 115 G HA3 0.402 4.349 3.960 -0.021 0.000 0.113 115 G C 0.952 176.013 174.900 0.270 0.000 1.038 115 G CA 0.271 45.575 45.100 0.340 0.000 0.704 115 G HN 2.001 nan 8.290 nan 0.000 0.490 116 G N -0.733 108.245 108.800 0.297 0.000 2.270 116 G HA2 -0.080 3.867 3.960 -0.021 0.000 0.224 116 G HA3 -0.080 3.867 3.960 -0.021 0.000 0.224 116 G C 0.400 175.442 174.900 0.236 0.000 1.079 116 G CA 0.035 45.163 45.100 0.047 0.000 0.807 116 G HN 1.269 nan 8.290 nan 0.000 0.492 117 L N 0.867 122.106 121.223 0.027 0.000 2.483 117 L HA 0.269 4.596 4.340 -0.021 0.000 0.276 117 L C -1.049 175.784 176.870 -0.062 0.000 1.213 117 L CA -1.357 53.261 54.840 -0.370 0.000 0.843 117 L CB 0.408 42.197 42.059 -0.449 0.000 1.107 117 L HN 0.105 nan 8.230 nan 0.000 0.487 118 P HA 0.016 nan 4.420 nan 0.000 0.274 118 P C 0.374 177.719 177.300 0.076 0.000 1.237 118 P CA -0.552 62.599 63.100 0.085 0.000 0.793 118 P CB 0.831 32.631 31.700 0.167 0.000 0.977 119 L N 0.861 122.125 121.223 0.069 0.000 2.046 119 L HA -0.117 4.210 4.340 -0.021 0.000 0.208 119 L C 0.599 177.488 176.870 0.033 0.000 1.077 119 L CA 2.216 57.083 54.840 0.045 0.000 0.747 119 L CB -0.814 41.284 42.059 0.065 0.000 0.896 119 L HN 0.399 nan 8.230 nan 0.000 0.432 120 Q N -1.260 118.561 119.800 0.036 0.000 2.345 120 Q HA 0.506 4.833 4.340 -0.021 0.000 0.268 120 Q C -0.865 175.106 176.000 -0.048 0.000 1.054 120 Q CA -0.735 55.071 55.803 0.004 0.000 0.835 120 Q CB 2.282 31.006 28.738 -0.023 0.000 1.339 120 Q HN -0.075 nan 8.270 nan 0.000 0.447 121 V N 3.348 123.186 119.914 -0.127 0.000 2.572 121 V HA 0.198 4.305 4.120 -0.021 0.000 0.291 121 V C -2.030 173.845 176.094 -0.364 0.000 1.039 121 V CA -1.327 60.698 62.300 -0.459 0.000 1.055 121 V CB 0.284 31.881 31.823 -0.376 0.000 0.969 121 V HN 0.674 nan 8.190 nan 0.000 0.482 122 P HA 0.058 nan 4.420 nan 0.000 0.267 122 P C 0.547 177.748 177.300 -0.165 0.000 1.200 122 P CA -0.011 62.956 63.100 -0.222 0.000 0.772 122 P CB 0.552 32.140 31.700 -0.187 0.000 0.855 123 D N 1.222 121.571 120.400 -0.085 0.000 2.221 123 D HA -0.179 4.448 4.640 -0.021 0.000 0.204 123 D C 1.116 177.388 176.300 -0.046 0.000 0.982 123 D CA 1.309 55.280 54.000 -0.049 0.000 0.857 123 D CB 0.066 40.853 40.800 -0.022 0.000 0.934 123 D HN 0.359 nan 8.370 nan 0.000 0.475 124 E N -0.657 119.513 120.200 -0.051 0.000 2.409 124 E HA 0.014 4.351 4.350 -0.021 0.000 0.198 124 E C 0.100 176.676 176.600 -0.040 0.000 1.024 124 E CA 0.084 56.464 56.400 -0.033 0.000 0.861 124 E CB 0.176 29.865 29.700 -0.018 0.000 0.788 124 E HN 0.105 nan 8.360 nan 0.000 0.521 125 V N 2.211 122.075 119.914 -0.083 0.000 2.415 125 V HA 0.027 4.134 4.120 -0.021 0.000 0.267 125 V C 1.002 177.071 176.094 -0.041 0.000 1.042 125 V CA 0.337 62.592 62.300 -0.074 0.000 1.000 125 V CB 0.937 32.659 31.823 -0.168 0.000 1.015 125 V HN 0.106 nan 8.190 nan 0.000 0.478 126 K N 2.262 122.656 120.400 -0.010 0.000 2.474 126 K HA 0.221 4.528 4.320 -0.021 0.000 0.204 126 K C 0.709 177.314 176.600 0.009 0.000 1.220 126 K CA 0.316 56.602 56.287 -0.002 0.000 0.966 126 K CB 1.134 33.636 32.500 0.003 0.000 1.049 126 K HN 0.724 nan 8.250 nan 0.000 0.554 127 S N -0.562 115.152 115.700 0.024 0.000 2.704 127 S HA 0.277 4.734 4.470 -0.021 0.000 0.296 127 S C 1.116 175.752 174.600 0.060 0.000 1.138 127 S CA -0.120 58.101 58.200 0.034 0.000 0.875 127 S CB 1.707 64.929 63.200 0.037 0.000 1.151 127 S HN 0.035 nan 8.310 nan 0.000 0.500 128 S N 1.003 116.741 115.700 0.063 0.000 2.402 128 S HA -0.128 4.329 4.470 -0.021 0.000 0.229 128 S C 1.903 176.600 174.600 0.161 0.000 1.021 128 S CA 1.330 59.590 58.200 0.101 0.000 0.974 128 S CB -1.305 61.936 63.200 0.069 0.000 0.800 128 S HN 1.043 nan 8.310 nan 0.000 0.484 129 S N 2.396 118.167 115.700 0.118 0.000 2.383 129 S HA -0.118 4.339 4.470 -0.021 0.000 0.227 129 S C 1.418 176.095 174.600 0.128 0.000 1.026 129 S CA 1.095 59.367 58.200 0.119 0.000 0.981 129 S CB -0.716 62.531 63.200 0.079 0.000 0.818 129 S HN 0.454 nan 8.310 nan 0.000 0.472 130 D N 1.591 122.058 120.400 0.110 0.000 2.144 130 D HA -0.012 4.615 4.640 -0.021 0.000 0.199 130 D C 1.862 178.266 176.300 0.173 0.000 0.984 130 D CA 0.696 54.761 54.000 0.109 0.000 0.834 130 D CB -0.478 40.359 40.800 0.062 0.000 0.955 130 D HN 0.314 nan 8.370 nan 0.000 0.465 131 L N 0.520 121.874 121.223 0.218 0.000 2.056 131 L HA -0.100 4.227 4.340 -0.021 0.000 0.207 131 L C 2.145 179.334 176.870 0.532 0.000 1.078 131 L CA 1.085 56.144 54.840 0.365 0.000 0.749 131 L CB -0.522 41.751 42.059 0.357 0.000 0.901 131 L HN -0.010 nan 8.230 nan 0.000 0.433 132 L N -0.356 121.131 121.223 0.441 0.000 2.012 132 L HA -0.218 4.109 4.340 -0.021 0.000 0.210 132 L C 2.699 179.620 176.870 0.085 0.000 1.073 132 L CA 1.806 56.754 54.840 0.180 0.000 0.748 132 L CB -0.736 41.391 42.059 0.113 0.000 0.891 132 L HN 0.270 nan 8.230 nan 0.000 0.431 133 R N -1.433 119.144 120.500 0.129 0.000 2.091 133 R HA -0.247 4.080 4.340 -0.021 0.000 0.238 133 R C 2.370 178.759 176.300 0.149 0.000 1.136 133 R CA 2.028 58.192 56.100 0.106 0.000 0.959 133 R CB -0.620 29.744 30.300 0.106 0.000 0.856 133 R HN 0.478 nan 8.270 nan 0.000 0.437 134 F N 0.329 120.299 119.950 0.033 0.000 2.095 134 F HA -0.258 4.257 4.527 -0.020 0.000 0.298 134 F C 1.546 177.353 175.800 0.011 0.000 1.104 134 F CA 1.565 59.544 58.000 -0.035 0.000 1.232 134 F CB -0.647 38.255 39.000 -0.162 0.000 0.987 134 F HN 0.005 nan 8.300 nan 0.000 0.475 135 Y N 0.475 120.735 120.300 -0.067 0.000 2.263 135 Y HA -0.137 4.400 4.550 -0.021 0.000 0.292 135 Y C 2.625 178.650 175.900 0.208 0.000 1.130 135 Y CA 1.420 59.492 58.100 -0.047 0.000 1.179 135 Y CB -0.850 37.559 38.460 -0.085 0.000 0.998 135 Y HN 0.133 nan 8.280 nan 0.000 0.532 136 Q N 0.090 119.988 119.800 0.164 0.000 2.124 136 Q HA -0.172 4.156 4.340 -0.021 0.000 0.202 136 Q C 1.313 177.424 176.000 0.186 0.000 0.977 136 Q CA 1.460 57.358 55.803 0.159 0.000 0.850 136 Q CB -0.498 28.245 28.738 0.009 0.000 0.901 136 Q HN 0.668 nan 8.270 nan 0.000 0.429 137 N N -0.778 117.994 118.700 0.121 0.000 2.422 137 N HA -0.051 4.676 4.740 -0.021 0.000 0.181 137 N C -0.026 175.521 175.510 0.061 0.000 1.080 137 N CA -0.384 52.708 53.050 0.070 0.000 0.893 137 N CB 0.134 38.657 38.487 0.060 0.000 0.973 137 N HN 0.168 nan 8.380 nan 0.000 0.456 138 W N 2.967 124.192 121.300 -0.124 0.000 2.251 138 W HA 0.068 4.716 4.660 -0.021 0.000 0.327 138 W C -0.599 175.826 176.519 -0.156 0.000 1.361 138 W CA -0.204 57.028 57.345 -0.189 0.000 1.234 138 W CB 0.550 29.854 29.460 -0.260 0.000 1.212 138 W HN -0.060 nan 8.180 nan 0.000 0.557 139 Q N 8.476 127.777 119.800 -0.831 0.000 2.372 139 Q HA 0.296 4.623 4.340 -0.021 0.000 0.259 139 Q C -2.040 173.163 176.000 -1.327 0.000 0.993 139 Q CA -2.100 53.153 55.803 -0.916 0.000 0.854 139 Q CB 1.014 29.473 28.738 -0.465 0.000 1.231 139 Q HN 0.357 nan 8.270 nan 0.000 0.462 140 P HA 0.068 nan 4.420 nan 0.000 0.269 140 P C 0.034 176.920 177.300 -0.689 0.000 1.209 140 P CA 0.053 62.469 63.100 -1.139 0.000 0.776 140 P CB 0.903 32.050 31.700 -0.922 0.000 0.876 141 A N 2.606 125.008 122.820 -0.698 0.000 1.930 141 A HA 0.050 4.357 4.320 -0.021 0.000 0.215 141 A C 0.326 177.499 177.584 -0.686 0.000 1.176 141 A CA 0.912 52.418 52.037 -0.885 0.000 0.632 141 A CB -0.328 17.676 19.000 -1.660 0.000 0.819 141 A HN 0.576 nan 8.150 nan 0.000 0.445 142 W N -2.753 118.488 121.300 -0.099 0.000 3.029 142 W HA 0.681 5.328 4.660 -0.022 0.000 0.339 142 W C 0.060 176.513 176.519 -0.110 0.000 1.198 142 W CA -1.411 55.883 57.345 -0.085 0.000 1.148 142 W CB 0.757 30.184 29.460 -0.055 0.000 1.451 142 W HN 0.184 nan 8.180 nan 0.000 0.564 143 A N 2.990 125.897 122.820 0.145 0.000 2.466 143 A HA 0.488 4.795 4.320 -0.021 0.000 0.238 143 A C -2.074 175.518 177.584 0.013 0.000 1.074 143 A CA -0.709 51.350 52.037 0.037 0.000 0.774 143 A CB -0.857 18.163 19.000 0.034 0.000 1.015 143 A HN 0.174 nan 8.150 nan 0.000 0.498 144 P HA 0.269 nan 4.420 nan 0.000 0.269 144 P C 0.819 177.985 177.300 -0.222 0.000 1.215 144 P CA 1.460 64.377 63.100 -0.306 0.000 0.780 144 P CB 0.502 31.890 31.700 -0.520 0.000 0.898 145 G N 1.159 109.790 108.800 -0.281 0.000 2.153 145 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.252 145 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.252 145 G C 0.671 175.545 174.900 -0.045 0.000 0.994 145 G CA 0.792 45.892 45.100 0.000 0.000 0.698 145 G HN 0.740 nan 8.290 nan 0.000 0.521 146 T N -4.371 110.109 114.554 -0.124 0.000 3.026 146 T HA 0.457 4.794 4.350 -0.021 0.000 0.245 146 T C 0.708 175.262 174.700 -0.244 0.000 1.004 146 T CA 0.998 63.030 62.100 -0.112 0.000 1.069 146 T CB 0.530 69.358 68.868 -0.067 0.000 1.005 146 T HN 0.476 nan 8.240 nan 0.000 0.472 147 Q N 0.379 119.989 119.800 -0.317 0.000 2.389 147 Q HA 0.498 4.825 4.340 -0.021 0.000 0.277 147 Q C -1.447 174.391 176.000 -0.269 0.000 1.082 147 Q CA -0.837 54.702 55.803 -0.440 0.000 0.810 147 Q CB 3.186 31.309 28.738 -1.025 0.000 1.374 147 Q HN 0.221 nan 8.270 nan 0.000 0.422 148 R N 1.923 122.301 120.500 -0.204 0.000 2.265 148 R HA 0.530 4.857 4.340 -0.021 0.000 0.319 148 R C -1.504 174.835 176.300 0.064 0.000 1.006 148 R CA -0.478 55.597 56.100 -0.041 0.000 0.880 148 R CB 0.586 30.883 30.300 -0.006 0.000 1.077 148 R HN 0.491 nan 8.270 nan 0.000 0.454 149 L N 5.778 127.120 121.223 0.197 0.000 2.504 149 L HA 0.254 4.582 4.340 -0.021 0.000 0.265 149 L C -1.419 175.542 176.870 0.151 0.000 0.975 149 L CA -0.645 54.331 54.840 0.226 0.000 0.864 149 L CB 1.131 43.428 42.059 0.396 0.000 1.212 149 L HN 0.636 nan 8.230 nan 0.000 0.416 150 Y N 4.656 124.865 120.300 -0.152 0.000 2.811 150 Y HA 0.372 4.909 4.550 -0.022 0.000 0.334 150 Y C 0.107 175.865 175.900 -0.236 0.000 1.247 150 Y CA 0.986 58.788 58.100 -0.498 0.000 1.526 150 Y CB 0.602 38.811 38.460 -0.418 0.000 1.284 150 Y HN 0.830 nan 8.280 nan 0.000 0.586 151 A N 5.466 127.899 122.820 -0.645 0.000 2.500 151 A HA 0.267 4.575 4.320 -0.021 0.000 0.291 151 A C -0.232 177.242 177.584 -0.184 0.000 1.048 151 A CA -0.901 50.999 52.037 -0.228 0.000 0.791 151 A CB 0.704 19.712 19.000 0.013 0.000 1.309 151 A HN 0.810 nan 8.150 nan 0.000 0.397 152 N N 1.166 119.789 118.700 -0.129 0.000 2.244 152 N HA -0.140 4.587 4.740 -0.021 0.000 0.183 152 N C 1.985 177.558 175.510 0.105 0.000 1.016 152 N CA 1.865 54.925 53.050 0.017 0.000 0.866 152 N CB -0.071 38.481 38.487 0.108 0.000 0.980 152 N HN 0.834 nan 8.380 nan 0.000 0.430 153 S N -1.113 114.667 115.700 0.135 0.000 2.481 153 S HA 0.042 4.500 4.470 -0.021 0.000 0.231 153 S C 2.017 176.790 174.600 0.289 0.000 0.996 153 S CA 0.866 59.227 58.200 0.269 0.000 0.942 153 S CB -0.037 63.354 63.200 0.318 0.000 0.768 153 S HN 0.189 nan 8.310 nan 0.000 0.520 154 S N 1.273 117.084 115.700 0.185 0.000 2.339 154 S HA 0.232 4.690 4.470 -0.021 0.000 0.213 154 S C 1.658 176.344 174.600 0.144 0.000 1.033 154 S CA 0.544 58.842 58.200 0.162 0.000 0.950 154 S CB -0.567 62.737 63.200 0.173 0.000 0.893 154 S HN 0.569 nan 8.310 nan 0.000 0.492 155 I N 1.201 121.851 120.570 0.133 0.000 2.493 155 I HA -0.009 4.149 4.170 -0.021 0.000 0.254 155 I C 2.123 178.320 176.117 0.134 0.000 1.160 155 I CA 1.197 62.565 61.300 0.113 0.000 1.445 155 I CB -0.608 37.435 38.000 0.072 0.000 1.086 155 I HN 0.479 nan 8.210 nan 0.000 0.433 156 G N 0.996 109.844 108.800 0.082 0.000 2.418 156 G HA2 -0.296 3.652 3.960 -0.021 0.000 0.217 156 G HA3 -0.296 3.652 3.960 -0.021 0.000 0.217 156 G C 1.539 176.407 174.900 -0.053 0.000 1.158 156 G CA 0.868 45.956 45.100 -0.020 0.000 0.771 156 G HN 0.383 nan 8.290 nan 0.000 0.545 157 L N -0.200 121.045 121.223 0.036 0.000 2.056 157 L HA 0.113 4.440 4.340 -0.021 0.000 0.207 157 L C 2.436 179.265 176.870 -0.067 0.000 1.078 157 L CA 1.534 56.333 54.840 -0.069 0.000 0.749 157 L CB -0.754 41.207 42.059 -0.164 0.000 0.901 157 L HN 0.229 nan 8.230 nan 0.000 0.433 158 F N 0.475 120.371 119.950 -0.090 0.000 2.091 158 F HA -0.157 4.357 4.527 -0.022 0.000 0.299 158 F C 2.179 177.921 175.800 -0.097 0.000 1.103 158 F CA 1.944 59.891 58.000 -0.087 0.000 1.228 158 F CB -1.085 37.873 39.000 -0.070 0.000 0.984 158 F HN 0.125 nan 8.300 nan 0.000 0.477 159 G N -0.431 108.229 108.800 -0.234 0.000 2.418 159 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.217 159 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.217 159 G C 1.831 176.583 174.900 -0.247 0.000 1.158 159 G CA 0.998 45.947 45.100 -0.252 0.000 0.771 159 G HN 0.680 nan 8.290 nan 0.000 0.545 160 A N 0.568 123.195 122.820 -0.322 0.000 1.902 160 A HA 0.080 4.387 4.320 -0.021 0.000 0.217 160 A C 2.442 179.851 177.584 -0.292 0.000 1.181 160 A CA 1.362 53.226 52.037 -0.288 0.000 0.623 160 A CB -0.400 18.401 19.000 -0.332 0.000 0.818 160 A HN 0.358 nan 8.150 nan 0.000 0.443 161 L N -1.007 120.009 121.223 -0.344 0.000 2.109 161 L HA -0.111 4.216 4.340 -0.021 0.000 0.207 161 L C 3.036 179.637 176.870 -0.449 0.000 1.086 161 L CA 0.856 55.490 54.840 -0.343 0.000 0.760 161 L CB -0.598 41.307 42.059 -0.257 0.000 0.910 161 L HN 0.429 nan 8.230 nan 0.000 0.437 162 A N 0.333 122.815 122.820 -0.563 0.000 1.972 162 A HA -0.145 4.162 4.320 -0.021 0.000 0.219 162 A C 2.169 179.533 177.584 -0.366 0.000 1.169 162 A CA 1.825 53.504 52.037 -0.596 0.000 0.635 162 A CB -0.723 17.778 19.000 -0.831 0.000 0.810 162 A HN 0.353 nan 8.150 nan 0.000 0.446 163 V N -3.196 116.565 119.914 -0.256 0.000 3.541 163 V HA 0.052 4.160 4.120 -0.021 0.000 0.267 163 V C 1.676 177.685 176.094 -0.141 0.000 1.213 163 V CA 1.320 63.516 62.300 -0.174 0.000 1.149 163 V CB -0.564 31.188 31.823 -0.119 0.000 0.822 163 V HN 0.432 nan 8.190 nan 0.000 0.462 164 K N 1.248 121.557 120.400 -0.152 0.000 2.032 164 K HA -0.055 4.252 4.320 -0.021 0.000 0.209 164 K C -0.065 176.512 176.600 -0.039 0.000 1.048 164 K CA 2.062 58.297 56.287 -0.086 0.000 0.927 164 K CB -1.357 31.109 32.500 -0.057 0.000 0.712 164 K HN 0.475 nan 8.250 nan 0.000 0.441 165 P HA -0.143 nan 4.420 nan 0.000 0.220 165 P C 1.278 178.564 177.300 -0.022 0.000 1.148 165 P CA 1.362 64.469 63.100 0.013 0.000 0.803 165 P CB 0.002 31.731 31.700 0.047 0.000 0.782 166 S N -1.389 114.278 115.700 -0.054 0.000 2.419 166 S HA -0.015 4.442 4.470 -0.021 0.000 0.233 166 S C 1.986 176.554 174.600 -0.055 0.000 1.016 166 S CA 1.325 59.488 58.200 -0.062 0.000 0.974 166 S CB -1.537 61.607 63.200 -0.092 0.000 0.786 166 S HN 0.298 nan 8.310 nan 0.000 0.492 167 G N 0.767 109.536 108.800 -0.052 0.000 2.267 167 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.257 167 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.257 167 G C 0.046 174.911 174.900 -0.058 0.000 0.998 167 G CA 0.406 45.477 45.100 -0.048 0.000 0.620 167 G HN 0.581 nan 8.290 nan 0.000 0.529 168 L N 2.010 123.189 121.223 -0.074 0.000 2.399 168 L HA 0.555 4.882 4.340 -0.021 0.000 0.266 168 L C 1.579 178.400 176.870 -0.082 0.000 1.114 168 L CA -0.173 54.617 54.840 -0.083 0.000 0.804 168 L CB 1.285 43.278 42.059 -0.110 0.000 1.146 168 L HN 0.455 nan 8.230 nan 0.000 0.451 169 S N 0.735 116.392 115.700 -0.071 0.000 2.576 169 S HA -0.030 4.427 4.470 -0.021 0.000 0.272 169 S C 0.900 175.468 174.600 -0.053 0.000 1.352 169 S CA -0.292 57.879 58.200 -0.048 0.000 1.021 169 S CB 0.342 63.519 63.200 -0.037 0.000 0.887 169 S HN 0.553 nan 8.310 nan 0.000 0.542 170 F N 1.255 121.113 119.950 -0.154 0.000 2.091 170 F HA -0.133 4.381 4.527 -0.022 0.000 0.299 170 F C 2.531 178.218 175.800 -0.187 0.000 1.103 170 F CA 2.328 60.221 58.000 -0.177 0.000 1.228 170 F CB -0.445 38.448 39.000 -0.178 0.000 0.984 170 F HN 0.953 nan 8.300 nan 0.000 0.477 171 E N -0.350 119.829 120.200 -0.036 0.000 2.058 171 E HA -0.341 3.996 4.350 -0.021 0.000 0.194 171 E C 2.224 178.678 176.600 -0.242 0.000 0.997 171 E CA 1.481 57.800 56.400 -0.135 0.000 0.801 171 E CB -0.313 29.375 29.700 -0.021 0.000 0.746 171 E HN 0.461 nan 8.360 nan 0.000 0.450 172 Q N 0.427 120.122 119.800 -0.175 0.000 2.124 172 Q HA -0.092 4.235 4.340 -0.021 0.000 0.202 172 Q C 1.807 177.663 176.000 -0.241 0.000 0.977 172 Q CA 1.913 57.615 55.803 -0.169 0.000 0.850 172 Q CB -0.423 28.247 28.738 -0.114 0.000 0.901 172 Q HN 0.360 nan 8.270 nan 0.000 0.429 173 A N -0.139 122.501 122.820 -0.300 0.000 1.898 173 A HA -0.168 4.139 4.320 -0.021 0.000 0.216 173 A C 2.067 179.375 177.584 -0.459 0.000 1.181 173 A CA 1.764 53.598 52.037 -0.339 0.000 0.620 173 A CB -0.630 18.157 19.000 -0.354 0.000 0.819 173 A HN 0.511 nan 8.150 nan 0.000 0.442 174 M N -0.817 118.377 119.600 -0.678 0.000 2.086 174 M HA -0.163 4.304 4.480 -0.021 0.000 0.261 174 M C 2.149 177.912 176.300 -0.895 0.000 1.067 174 M CA 2.298 57.068 55.300 -0.884 0.000 1.116 174 M CB -0.502 31.419 32.600 -1.133 0.000 1.348 174 M HN 0.427 nan 8.290 nan 0.000 0.407 175 Q N -0.755 118.654 119.800 -0.652 0.000 2.050 175 Q HA -0.125 4.203 4.340 -0.021 0.000 0.202 175 Q C 1.855 177.721 176.000 -0.224 0.000 0.980 175 Q CA 2.776 58.361 55.803 -0.362 0.000 0.840 175 Q CB -0.701 27.941 28.738 -0.159 0.000 0.898 175 Q HN 0.582 nan 8.270 nan 0.000 0.424 176 T N -0.113 114.315 114.554 -0.210 0.000 2.942 176 T HA 0.032 4.369 4.350 -0.021 0.000 0.265 176 T C 1.468 176.094 174.700 -0.124 0.000 1.062 176 T CA 1.110 63.130 62.100 -0.135 0.000 1.139 176 T CB 0.000 68.798 68.868 -0.117 0.000 0.883 176 T HN 0.266 nan 8.240 nan 0.000 0.468 177 R N -0.287 120.110 120.500 -0.171 0.000 2.254 177 R HA 0.276 4.603 4.340 -0.021 0.000 0.193 177 R C 1.536 177.787 176.300 -0.082 0.000 0.929 177 R CA 0.286 56.313 56.100 -0.122 0.000 1.038 177 R CB 0.432 30.647 30.300 -0.141 0.000 1.009 177 R HN 0.215 nan 8.270 nan 0.000 0.512 178 V N -0.929 118.909 119.914 -0.127 0.000 3.134 178 V HA 0.030 4.137 4.120 -0.021 0.000 0.222 178 V C 1.389 177.561 176.094 0.130 0.000 1.247 178 V CA 0.470 62.775 62.300 0.009 0.000 1.281 178 V CB -0.313 31.499 31.823 -0.018 0.000 1.169 178 V HN -0.031 nan 8.190 nan 0.000 0.512 179 F N 1.493 121.383 119.950 -0.100 0.000 2.075 179 F HA -0.122 4.392 4.527 -0.022 0.000 0.297 179 F C 2.610 178.339 175.800 -0.117 0.000 1.113 179 F CA 1.442 59.352 58.000 -0.150 0.000 1.218 179 F CB -1.223 37.606 39.000 -0.286 0.000 0.984 179 F HN 0.196 nan 8.300 nan 0.000 0.472 180 Q N -0.202 119.642 119.800 0.074 0.000 2.050 180 Q HA -0.143 4.185 4.340 -0.021 0.000 0.202 180 Q C -0.343 175.667 176.000 0.016 0.000 0.980 180 Q CA 1.735 57.544 55.803 0.009 0.000 0.840 180 Q CB -1.469 27.256 28.738 -0.022 0.000 0.898 180 Q HN 0.276 nan 8.270 nan 0.000 0.424 181 P HA -0.140 nan 4.420 nan 0.000 0.218 181 P C 0.721 178.051 177.300 0.050 0.000 1.149 181 P CA 1.196 64.314 63.100 0.029 0.000 0.817 181 P CB 0.034 31.751 31.700 0.028 0.000 0.785 182 L N -1.284 119.993 121.223 0.090 0.000 2.591 182 L HA 0.137 4.464 4.340 -0.021 0.000 0.228 182 L C 0.409 177.323 176.870 0.072 0.000 1.133 182 L CA 0.150 55.057 54.840 0.111 0.000 0.880 182 L CB -0.696 41.495 42.059 0.219 0.000 1.033 182 L HN -0.031 nan 8.230 nan 0.000 0.450 183 K N 0.791 121.211 120.400 0.033 0.000 3.125 183 K HA -0.166 4.141 4.320 -0.021 0.000 0.268 183 K C -0.312 176.269 176.600 -0.032 0.000 1.078 183 K CA 0.358 56.642 56.287 -0.006 0.000 0.775 183 K CB -1.863 30.639 32.500 0.003 0.000 1.253 183 K HN 0.317 nan 8.250 nan 0.000 0.486 184 L N 1.302 122.486 121.223 -0.066 0.000 2.422 184 L HA 0.149 4.476 4.340 -0.021 0.000 0.256 184 L C 0.973 177.606 176.870 -0.394 0.000 1.202 184 L CA -0.498 54.222 54.840 -0.200 0.000 1.119 184 L CB 0.120 42.032 42.059 -0.245 0.000 1.383 184 L HN 0.174 nan 8.230 nan 0.000 0.411 185 N N -0.008 118.483 118.700 -0.347 0.000 2.398 185 N HA -0.006 4.721 4.740 -0.021 0.000 0.188 185 N C 0.307 175.219 175.510 -0.997 0.000 1.122 185 N CA 0.487 53.200 53.050 -0.563 0.000 0.866 185 N CB 0.261 38.516 38.487 -0.388 0.000 0.970 185 N HN 0.566 nan 8.380 nan 0.000 0.462 186 H N -1.267 117.460 119.070 -0.572 0.000 2.587 186 H HA 0.329 4.872 4.556 -0.022 0.000 0.245 186 H C -0.629 174.193 175.328 -0.843 0.000 1.238 186 H CA -0.157 55.580 56.048 -0.518 0.000 0.963 186 H CB 0.463 30.149 29.762 -0.127 0.000 1.904 186 H HN -0.188 nan 8.280 nan 0.000 0.584 187 T N 0.388 114.101 114.554 -1.402 0.000 2.848 187 T HA 0.380 4.717 4.350 -0.021 0.000 0.285 187 T C -1.122 172.631 174.700 -1.578 0.000 0.995 187 T CA -0.643 60.651 62.100 -1.342 0.000 0.970 187 T CB 1.193 69.201 68.868 -1.433 0.000 0.976 187 T HN 0.280 nan 8.240 nan 0.000 0.441 188 W N 1.938 122.919 121.300 -0.531 0.000 3.138 188 W HA 0.550 5.198 4.660 -0.020 0.000 0.331 188 W C 0.553 176.947 176.519 -0.207 0.000 1.166 188 W CA -0.866 56.303 57.345 -0.292 0.000 1.212 188 W CB 0.990 30.274 29.460 -0.292 0.000 1.399 188 W HN 0.492 nan 8.180 nan 0.000 0.514 189 I N 1.600 122.268 120.570 0.163 0.000 2.400 189 I HA -0.068 4.089 4.170 -0.021 0.000 0.248 189 I C 0.368 176.490 176.117 0.008 0.000 1.109 189 I CA 0.949 62.288 61.300 0.065 0.000 1.425 189 I CB -0.049 38.000 38.000 0.082 0.000 1.094 189 I HN 0.311 nan 8.210 nan 0.000 0.425 190 N N 0.985 119.700 118.700 0.026 0.000 2.442 190 N HA 0.254 4.981 4.740 -0.021 0.000 0.274 190 N C -0.901 174.500 175.510 -0.182 0.000 1.002 190 N CA -0.288 52.717 53.050 -0.075 0.000 0.910 190 N CB 2.781 41.233 38.487 -0.058 0.000 1.244 190 N HN -0.221 nan 8.380 nan 0.000 0.492 191 V N 4.247 123.957 119.914 -0.340 0.000 2.446 191 V HA 0.123 4.230 4.120 -0.021 0.000 0.276 191 V C -1.793 173.965 176.094 -0.560 0.000 1.030 191 V CA -0.900 61.028 62.300 -0.620 0.000 1.033 191 V CB 0.244 31.611 31.823 -0.760 0.000 0.993 191 V HN 0.470 nan 8.190 nan 0.000 0.477 192 P HA 0.212 nan 4.420 nan 0.000 0.272 192 P C -2.051 175.024 177.300 -0.374 0.000 1.223 192 P CA -1.501 61.285 63.100 -0.523 0.000 0.784 192 P CB 0.178 31.474 31.700 -0.673 0.000 0.923 193 P HA -0.246 nan 4.420 nan 0.000 0.216 193 P C 1.199 178.411 177.300 -0.145 0.000 1.153 193 P CA 2.082 65.093 63.100 -0.148 0.000 0.858 193 P CB -0.402 31.239 31.700 -0.099 0.000 0.789 194 A N -0.273 122.445 122.820 -0.171 0.000 2.070 194 A HA -0.180 4.127 4.320 -0.021 0.000 0.220 194 A C 1.813 179.317 177.584 -0.133 0.000 1.159 194 A CA 1.484 53.444 52.037 -0.128 0.000 0.656 194 A CB -0.746 18.183 19.000 -0.120 0.000 0.800 194 A HN 0.123 nan 8.150 nan 0.000 0.453 195 E N -0.227 119.834 120.200 -0.232 0.000 2.474 195 E HA 0.010 4.347 4.350 -0.021 0.000 0.195 195 E C 1.131 177.649 176.600 -0.137 0.000 1.039 195 E CA 0.039 56.315 56.400 -0.205 0.000 0.881 195 E CB -0.083 29.352 29.700 -0.441 0.000 0.970 195 E HN 0.548 nan 8.360 nan 0.000 0.486 196 E N 1.451 121.587 120.200 -0.107 0.000 2.160 196 E HA -0.202 4.135 4.350 -0.021 0.000 0.195 196 E C 1.872 178.490 176.600 0.029 0.000 0.991 196 E CA 0.969 57.359 56.400 -0.017 0.000 0.810 196 E CB -0.257 29.440 29.700 -0.006 0.000 0.742 196 E HN 0.493 nan 8.360 nan 0.000 0.466 197 K N 0.715 121.127 120.400 0.020 0.000 2.211 197 K HA -0.094 4.214 4.320 -0.021 0.000 0.204 197 K C 1.219 177.848 176.600 0.050 0.000 1.047 197 K CA 1.379 57.692 56.287 0.043 0.000 0.935 197 K CB -0.141 32.379 32.500 0.032 0.000 0.728 197 K HN 0.035 nan 8.250 nan 0.000 0.452 198 N N -0.305 118.419 118.700 0.040 0.000 2.299 198 N HA -0.069 4.658 4.740 -0.021 0.000 0.187 198 N C -0.482 175.070 175.510 0.071 0.000 1.099 198 N CA 0.020 53.096 53.050 0.044 0.000 0.867 198 N CB 0.161 38.671 38.487 0.037 0.000 0.974 198 N HN 0.144 nan 8.380 nan 0.000 0.477 199 Y N 3.284 123.513 120.300 -0.118 0.000 2.486 199 Y HA 0.384 4.923 4.550 -0.018 0.000 0.348 199 Y C 0.184 175.989 175.900 -0.157 0.000 1.000 199 Y CA -1.812 56.177 58.100 -0.185 0.000 1.253 199 Y CB -0.359 37.922 38.460 -0.298 0.000 1.140 199 Y HN -0.033 nan 8.280 nan 0.000 0.526 200 A N 6.045 128.894 122.820 0.050 0.000 2.520 200 A HA 0.095 4.402 4.320 -0.021 0.000 0.235 200 A C -0.525 177.010 177.584 -0.082 0.000 1.065 200 A CA -0.257 51.778 52.037 -0.004 0.000 0.764 200 A CB 0.056 19.009 19.000 -0.078 0.000 1.002 200 A HN 0.866 nan 8.150 nan 0.000 0.502 201 W N 0.708 121.994 121.300 -0.022 0.000 2.261 201 W HA 0.474 5.131 4.660 -0.004 0.000 0.323 201 W C 0.948 177.168 176.519 -0.498 0.000 1.243 201 W CA 0.649 57.786 57.345 -0.346 0.000 1.210 201 W CB 0.941 30.045 29.460 -0.594 0.000 1.149 201 W HN 0.933 nan 8.180 nan 0.000 0.562 202 G N 1.334 109.923 108.800 -0.353 0.000 2.476 202 G HA2 0.472 4.420 3.960 -0.021 0.000 0.286 202 G HA3 0.472 4.420 3.960 -0.021 0.000 0.286 202 G C -2.104 172.400 174.900 -0.660 0.000 1.177 202 G CA -0.432 44.228 45.100 -0.733 0.000 0.870 202 G HN 0.411 nan 8.290 nan 0.000 0.528 203 Y N -0.284 119.936 120.300 -0.134 0.000 2.338 203 Y HA 0.561 5.096 4.550 -0.025 0.000 0.333 203 Y C 0.399 176.290 175.900 -0.014 0.000 0.968 203 Y CA -0.812 57.260 58.100 -0.047 0.000 1.123 203 Y CB 2.376 40.812 38.460 -0.039 0.000 1.165 203 Y HN 0.523 nan 8.280 nan 0.000 0.452 204 R N 2.578 123.137 120.500 0.098 0.000 2.502 204 R HA 0.317 4.644 4.340 -0.021 0.000 0.298 204 R C -0.674 175.667 176.300 0.068 0.000 1.018 204 R CA -0.371 55.776 56.100 0.079 0.000 0.899 204 R CB 0.741 31.076 30.300 0.058 0.000 1.181 204 R HN 0.909 nan 8.270 nan 0.000 0.444 205 E N 2.595 122.834 120.200 0.064 0.000 2.440 205 E HA -0.264 4.073 4.350 -0.021 0.000 0.246 205 E C 0.523 177.150 176.600 0.046 0.000 1.165 205 E CA 0.793 57.220 56.400 0.045 0.000 0.726 205 E CB -1.100 28.619 29.700 0.031 0.000 1.271 205 E HN 1.177 nan 8.360 nan 0.000 0.397 206 G N -0.394 108.452 108.800 0.077 0.000 2.189 206 G HA2 -0.358 3.589 3.960 -0.021 0.000 0.267 206 G HA3 -0.358 3.589 3.960 -0.021 0.000 0.267 206 G C 0.164 175.140 174.900 0.127 0.000 0.975 206 G CA 0.855 46.007 45.100 0.087 0.000 0.644 206 G HN 0.146 nan 8.290 nan 0.000 0.537 207 K N 0.527 120.981 120.400 0.090 0.000 2.130 207 K HA 0.708 5.015 4.320 -0.021 0.000 0.268 207 K C 0.406 176.963 176.600 -0.072 0.000 0.983 207 K CA 0.069 56.360 56.287 0.007 0.000 0.893 207 K CB 1.801 34.282 32.500 -0.031 0.000 1.066 207 K HN 0.578 nan 8.250 nan 0.000 0.450 208 A N 2.272 124.938 122.820 -0.256 0.000 2.409 208 A HA 0.438 4.745 4.320 -0.021 0.000 0.267 208 A C 0.093 177.482 177.584 -0.325 0.000 1.127 208 A CA -0.467 51.217 52.037 -0.588 0.000 0.795 208 A CB -0.043 18.397 19.000 -0.933 0.000 1.061 208 A HN 0.522 nan 8.150 nan 0.000 0.502 209 V N 0.974 120.813 119.914 -0.125 0.000 3.049 209 V HA 0.709 4.816 4.120 -0.021 0.000 0.309 209 V C -0.778 175.398 176.094 0.137 0.000 1.148 209 V CA -0.826 61.508 62.300 0.057 0.000 0.990 209 V CB 1.244 33.095 31.823 0.047 0.000 1.039 209 V HN 0.969 nan 8.190 nan 0.000 0.430 210 H N 0.718 119.926 119.070 0.230 0.000 2.731 210 H HA 0.693 5.238 4.556 -0.018 0.000 0.368 210 H C -0.425 174.998 175.328 0.158 0.000 1.168 210 H CA -0.966 55.158 56.048 0.127 0.000 1.181 210 H CB 2.274 31.996 29.762 -0.066 0.000 1.743 210 H HN 0.800 nan 8.280 nan 0.000 0.547 211 V N 2.629 122.733 119.914 0.316 0.000 2.788 211 V HA -0.012 4.095 4.120 -0.021 0.000 0.307 211 V C 0.130 176.343 176.094 0.198 0.000 1.069 211 V CA 0.212 62.651 62.300 0.231 0.000 1.173 211 V CB 0.677 32.636 31.823 0.227 0.000 0.925 211 V HN 0.877 nan 8.190 nan 0.000 0.492 212 S N 7.085 122.885 115.700 0.167 0.000 2.584 212 S HA 0.573 5.030 4.470 -0.021 0.000 0.273 212 S C -2.382 172.308 174.600 0.149 0.000 1.311 212 S CA -1.157 57.125 58.200 0.137 0.000 1.034 212 S CB 0.999 64.259 63.200 0.100 0.000 0.939 212 S HN 0.760 nan 8.310 nan 0.000 0.513 213 P HA 0.477 nan 4.420 nan 0.000 0.267 213 P C 0.111 177.464 177.300 0.088 0.000 1.200 213 P CA 0.087 63.233 63.100 0.077 0.000 0.772 213 P CB 0.341 32.066 31.700 0.042 0.000 0.855 214 G N 0.046 108.890 108.800 0.074 0.000 2.646 214 G HA2 0.553 4.500 3.960 -0.021 0.000 0.291 214 G HA3 0.553 4.500 3.960 -0.021 0.000 0.291 214 G C -1.460 173.438 174.900 -0.003 0.000 1.445 214 G CA -0.441 44.700 45.100 0.068 0.000 0.814 214 G HN 0.530 nan 8.290 nan 0.000 0.495 215 A N 0.116 122.924 122.820 -0.021 0.000 2.511 215 A HA 0.554 4.861 4.320 -0.021 0.000 0.242 215 A C 1.372 178.909 177.584 -0.077 0.000 1.069 215 A CA 0.526 52.531 52.037 -0.053 0.000 0.763 215 A CB -0.402 18.564 19.000 -0.057 0.000 1.001 215 A HN 1.766 nan 8.150 nan 0.000 0.498 216 L N 0.421 121.564 121.223 -0.133 0.000 4.001 216 L HA -0.315 4.012 4.340 -0.021 0.000 0.413 216 L C 1.139 177.796 176.870 -0.356 0.000 1.185 216 L CA 0.639 55.353 54.840 -0.209 0.000 0.963 216 L CB -1.819 40.179 42.059 -0.101 0.000 1.976 216 L HN 1.005 nan 8.230 nan 0.000 0.939 217 D N 0.251 120.389 120.400 -0.438 0.000 2.097 217 D HA -0.126 4.501 4.640 -0.021 0.000 0.197 217 D C 1.974 177.838 176.300 -0.727 0.000 0.984 217 D CA 1.412 54.864 54.000 -0.915 0.000 0.826 217 D CB -0.129 40.306 40.800 -0.608 0.000 0.973 217 D HN 0.425 nan 8.370 nan 0.000 0.460 218 A N 0.765 123.328 122.820 -0.429 0.000 1.908 218 A HA -0.217 4.091 4.320 -0.021 0.000 0.218 218 A C 2.100 179.478 177.584 -0.344 0.000 1.181 218 A CA 1.951 53.823 52.037 -0.275 0.000 0.627 218 A CB -0.676 18.247 19.000 -0.129 0.000 0.818 218 A HN 0.217 nan 8.150 nan 0.000 0.445 219 E N -0.527 119.277 120.200 -0.661 0.000 2.208 219 E HA 0.151 4.488 4.350 -0.021 0.000 0.193 219 E C 1.887 178.334 176.600 -0.255 0.000 0.988 219 E CA 1.188 57.141 56.400 -0.744 0.000 0.828 219 E CB -0.185 29.008 29.700 -0.845 0.000 0.763 219 E HN 0.602 nan 8.360 nan 0.000 0.478 220 A N -0.544 122.132 122.820 -0.239 0.000 2.070 220 A HA 0.127 4.434 4.320 -0.021 0.000 0.202 220 A C 0.848 178.500 177.584 0.113 0.000 1.277 220 A CA 0.447 52.472 52.037 -0.021 0.000 0.872 220 A CB 0.069 19.115 19.000 0.077 0.000 0.933 220 A HN 0.382 nan 8.150 nan 0.000 0.475 221 Y N -4.188 116.124 120.300 0.021 0.000 2.954 221 Y HA 0.481 5.018 4.550 -0.022 0.000 0.267 221 Y C 0.856 176.772 175.900 0.027 0.000 1.093 221 Y CA -0.341 57.785 58.100 0.045 0.000 1.257 221 Y CB -0.334 38.158 38.460 0.054 0.000 1.317 221 Y HN 0.007 nan 8.280 nan 0.000 0.587 222 G N 0.827 109.567 108.800 -0.099 0.000 3.393 222 G HA2 0.394 4.342 3.960 -0.021 0.000 0.255 222 G HA3 0.394 4.342 3.960 -0.021 0.000 0.255 222 G C -0.344 174.524 174.900 -0.052 0.000 1.097 222 G CA 0.008 45.056 45.100 -0.087 0.000 0.780 222 G HN 0.102 nan 8.290 nan 0.000 0.540 223 V N 0.534 120.419 119.914 -0.048 0.000 2.607 223 V HA 0.434 4.541 4.120 -0.021 0.000 0.289 223 V C -0.252 175.756 176.094 -0.144 0.000 1.053 223 V CA -0.418 61.803 62.300 -0.132 0.000 0.996 223 V CB 1.469 33.130 31.823 -0.270 0.000 0.995 223 V HN 0.153 nan 8.190 nan 0.000 0.476 224 K N 2.292 122.576 120.400 -0.193 0.000 2.324 224 K HA 0.798 5.106 4.320 -0.021 0.000 0.253 224 K C -0.570 175.921 176.600 -0.183 0.000 0.932 224 K CA -0.208 55.968 56.287 -0.186 0.000 0.799 224 K CB 2.040 34.357 32.500 -0.305 0.000 1.154 224 K HN 0.710 nan 8.250 nan 0.000 0.425 225 S N 0.123 115.775 115.700 -0.079 0.000 2.615 225 S HA 0.582 5.040 4.470 -0.021 0.000 0.269 225 S C -1.194 173.462 174.600 0.093 0.000 1.161 225 S CA -0.723 57.423 58.200 -0.090 0.000 0.817 225 S CB 0.971 64.072 63.200 -0.166 0.000 1.131 225 S HN 0.685 nan 8.310 nan 0.000 0.467 226 T N 0.222 114.818 114.554 0.070 0.000 2.912 226 T HA 0.512 4.849 4.350 -0.021 0.000 0.280 226 T C 1.265 176.046 174.700 0.135 0.000 0.989 226 T CA -0.503 61.678 62.100 0.136 0.000 0.995 226 T CB 0.751 69.638 68.868 0.032 0.000 1.077 226 T HN 0.447 nan 8.240 nan 0.000 0.531 227 I N 0.725 121.384 120.570 0.149 0.000 2.394 227 I HA -0.039 4.119 4.170 -0.021 0.000 0.251 227 I C 2.327 178.524 176.117 0.133 0.000 1.136 227 I CA 1.421 62.813 61.300 0.153 0.000 1.425 227 I CB -0.595 37.513 38.000 0.181 0.000 1.079 227 I HN 0.815 nan 8.210 nan 0.000 0.425 228 E N -0.076 120.083 120.200 -0.069 0.000 2.047 228 E HA -0.208 4.129 4.350 -0.021 0.000 0.191 228 E C 1.671 178.319 176.600 0.080 0.000 0.987 228 E CA 1.368 57.724 56.400 -0.072 0.000 0.799 228 E CB -0.161 29.382 29.700 -0.261 0.000 0.752 228 E HN 0.469 nan 8.360 nan 0.000 0.449 229 D N 0.248 120.674 120.400 0.043 0.000 2.144 229 D HA -0.116 4.511 4.640 -0.021 0.000 0.200 229 D C 1.844 178.236 176.300 0.154 0.000 0.978 229 D CA 0.916 54.949 54.000 0.055 0.000 0.833 229 D CB -0.013 40.751 40.800 -0.061 0.000 0.961 229 D HN 0.072 nan 8.370 nan 0.000 0.470 230 M N 0.279 119.989 119.600 0.183 0.000 2.229 230 M HA 0.001 4.468 4.480 -0.021 0.000 0.264 230 M C 2.209 178.683 176.300 0.289 0.000 1.063 230 M CA 0.654 56.126 55.300 0.286 0.000 1.114 230 M CB -1.022 31.732 32.600 0.258 0.000 1.387 230 M HN -0.025 nan 8.290 nan 0.000 0.420 231 A N 0.083 123.052 122.820 0.250 0.000 1.933 231 A HA -0.150 4.157 4.320 -0.021 0.000 0.218 231 A C 2.372 180.032 177.584 0.126 0.000 1.175 231 A CA 1.358 53.507 52.037 0.186 0.000 0.628 231 A CB -0.555 18.594 19.000 0.248 0.000 0.814 231 A HN 0.426 nan 8.150 nan 0.000 0.444 232 R N -1.628 118.968 120.500 0.160 0.000 2.096 232 R HA -0.160 4.167 4.340 -0.021 0.000 0.235 232 R C 2.163 178.566 176.300 0.172 0.000 1.127 232 R CA 1.381 57.556 56.100 0.125 0.000 0.968 232 R CB -0.372 30.005 30.300 0.127 0.000 0.861 232 R HN 0.875 nan 8.270 nan 0.000 0.440 233 W N 0.992 122.308 121.300 0.026 0.000 2.358 233 W HA -0.212 4.436 4.660 -0.021 0.000 0.303 233 W C 1.524 177.982 176.519 -0.103 0.000 1.208 233 W CA 1.137 58.488 57.345 0.009 0.000 1.274 233 W CB -0.017 29.497 29.460 0.089 0.000 1.138 233 W HN -0.115 nan 8.180 nan 0.000 0.515 234 V N 1.054 120.910 119.914 -0.098 0.000 2.295 234 V HA -0.348 3.759 4.120 -0.021 0.000 0.246 234 V C 2.387 178.158 176.094 -0.538 0.000 1.049 234 V CA 2.422 64.451 62.300 -0.452 0.000 1.024 234 V CB -1.204 30.484 31.823 -0.225 0.000 0.648 234 V HN 0.164 nan 8.190 nan 0.000 0.447 235 Q N 0.500 120.132 119.800 -0.281 0.000 2.096 235 Q HA -0.167 4.160 4.340 -0.021 0.000 0.204 235 Q C 2.344 178.168 176.000 -0.294 0.000 0.982 235 Q CA 2.329 57.980 55.803 -0.253 0.000 0.850 235 Q CB -0.557 28.101 28.738 -0.133 0.000 0.901 235 Q HN 0.647 nan 8.270 nan 0.000 0.422 236 S N 0.412 115.952 115.700 -0.268 0.000 2.383 236 S HA -0.044 4.413 4.470 -0.021 0.000 0.227 236 S C 1.544 175.901 174.600 -0.406 0.000 1.026 236 S CA 1.075 59.124 58.200 -0.252 0.000 0.981 236 S CB -0.260 62.866 63.200 -0.123 0.000 0.818 236 S HN 0.484 nan 8.310 nan 0.000 0.472 237 N N 1.151 119.439 118.700 -0.687 0.000 2.354 237 N HA 0.119 4.846 4.740 -0.021 0.000 0.179 237 N C 1.588 176.634 175.510 -0.773 0.000 1.021 237 N CA 0.537 53.092 53.050 -0.825 0.000 0.887 237 N CB -0.146 37.605 38.487 -1.227 0.000 0.974 237 N HN 0.330 nan 8.380 nan 0.000 0.437 238 L N 0.332 121.074 121.223 -0.802 0.000 2.093 238 L HA -0.033 4.294 4.340 -0.021 0.000 0.208 238 L C 0.557 177.260 176.870 -0.278 0.000 1.085 238 L CA 1.062 55.607 54.840 -0.491 0.000 0.755 238 L CB 0.160 41.970 42.059 -0.416 0.000 0.904 238 L HN -0.117 nan 8.230 nan 0.000 0.435 239 K N -0.891 119.353 120.400 -0.260 0.000 3.029 239 K HA 0.233 4.540 4.320 -0.021 0.000 0.169 239 K C -1.968 174.543 176.600 -0.149 0.000 1.090 239 K CA -1.571 54.612 56.287 -0.172 0.000 0.883 239 K CB 0.754 33.164 32.500 -0.149 0.000 1.080 239 K HN -0.136 nan 8.250 nan 0.000 0.613 240 P HA -0.078 nan 4.420 nan 0.000 0.222 240 P C 1.173 178.428 177.300 -0.074 0.000 1.147 240 P CA 0.663 63.697 63.100 -0.110 0.000 0.790 240 P CB 0.361 32.002 31.700 -0.099 0.000 0.780 241 L N -0.309 120.872 121.223 -0.070 0.000 2.362 241 L HA -0.088 4.240 4.340 -0.021 0.000 0.219 241 L C 1.589 178.430 176.870 -0.048 0.000 1.134 241 L CA 1.080 55.888 54.840 -0.052 0.000 0.807 241 L CB -0.873 41.156 42.059 -0.050 0.000 0.927 241 L HN -0.086 nan 8.230 nan 0.000 0.447 242 D N 0.274 120.640 120.400 -0.057 0.000 2.363 242 D HA 0.084 4.711 4.640 -0.021 0.000 0.220 242 D C 0.801 177.079 176.300 -0.037 0.000 0.994 242 D CA 0.619 54.590 54.000 -0.048 0.000 0.890 242 D CB 0.097 40.863 40.800 -0.057 0.000 0.906 242 D HN 0.263 nan 8.370 nan 0.000 0.530 243 I N 1.590 122.139 120.570 -0.036 0.000 2.416 243 I HA 0.019 4.177 4.170 -0.021 0.000 0.288 243 I C 1.302 177.411 176.117 -0.014 0.000 1.051 243 I CA -0.344 60.944 61.300 -0.020 0.000 1.375 243 I CB 0.903 38.894 38.000 -0.015 0.000 1.407 243 I HN -0.229 nan 8.210 nan 0.000 0.516 244 N N 3.882 122.577 118.700 -0.009 0.000 2.354 244 N HA -0.056 4.672 4.740 -0.021 0.000 0.179 244 N C 0.049 175.556 175.510 -0.006 0.000 1.021 244 N CA 0.684 53.729 53.050 -0.009 0.000 0.887 244 N CB 0.063 38.545 38.487 -0.008 0.000 0.974 244 N HN 0.561 nan 8.380 nan 0.000 0.437 245 E N 1.264 121.463 120.200 -0.001 0.000 2.129 245 E HA 0.098 4.435 4.350 -0.021 0.000 0.283 245 E C 0.895 177.496 176.600 0.001 0.000 1.080 245 E CA -0.130 56.270 56.400 0.000 0.000 0.867 245 E CB 0.864 30.566 29.700 0.004 0.000 1.056 245 E HN -0.063 nan 8.360 nan 0.000 0.404 246 K N 1.585 121.984 120.400 -0.002 0.000 2.097 246 K HA -0.107 4.200 4.320 -0.021 0.000 0.205 246 K C 1.872 178.474 176.600 0.004 0.000 1.050 246 K CA 1.660 57.946 56.287 -0.001 0.000 0.938 246 K CB -0.459 32.039 32.500 -0.003 0.000 0.718 246 K HN 0.633 nan 8.250 nan 0.000 0.442 247 T N -0.023 114.534 114.554 0.005 0.000 2.867 247 T HA -0.104 4.233 4.350 -0.021 0.000 0.268 247 T C 1.953 176.665 174.700 0.020 0.000 1.057 247 T CA 0.740 62.846 62.100 0.010 0.000 1.136 247 T CB -0.231 68.640 68.868 0.004 0.000 0.874 247 T HN 0.022 nan 8.240 nan 0.000 0.466 248 L N 1.168 122.404 121.223 0.021 0.000 2.072 248 L HA 0.111 4.438 4.340 -0.021 0.000 0.205 248 L C 2.824 179.714 176.870 0.034 0.000 1.079 248 L CA 1.830 56.693 54.840 0.039 0.000 0.752 248 L CB -1.033 41.053 42.059 0.044 0.000 0.906 248 L HN 0.381 nan 8.230 nan 0.000 0.436 249 Q N -0.758 119.051 119.800 0.015 0.000 2.077 249 Q HA -0.325 4.002 4.340 -0.021 0.000 0.206 249 Q C 2.314 178.317 176.000 0.005 0.000 0.989 249 Q CA 2.425 58.227 55.803 -0.001 0.000 0.853 249 Q CB -0.305 28.427 28.738 -0.010 0.000 0.907 249 Q HN 0.724 nan 8.270 nan 0.000 0.418 250 Q N -0.848 118.960 119.800 0.014 0.000 2.124 250 Q HA -0.130 4.197 4.340 -0.021 0.000 0.202 250 Q C 1.947 177.973 176.000 0.044 0.000 0.977 250 Q CA 1.445 57.261 55.803 0.022 0.000 0.850 250 Q CB -0.323 28.428 28.738 0.021 0.000 0.901 250 Q HN 0.551 nan 8.270 nan 0.000 0.429 251 G N 1.048 109.882 108.800 0.056 0.000 2.418 251 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.217 251 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.217 251 G C 1.392 176.358 174.900 0.109 0.000 1.158 251 G CA 0.846 45.998 45.100 0.088 0.000 0.771 251 G HN 0.362 nan 8.290 nan 0.000 0.545 252 I N 0.335 120.952 120.570 0.078 0.000 2.208 252 I HA -0.255 3.902 4.170 -0.021 0.000 0.245 252 I C 3.049 179.199 176.117 0.056 0.000 1.097 252 I CA 1.360 62.695 61.300 0.058 0.000 1.363 252 I CB -0.276 37.704 38.000 -0.033 0.000 1.051 252 I HN 0.245 nan 8.210 nan 0.000 0.413 253 Q N 0.422 120.240 119.800 0.030 0.000 2.084 253 Q HA -0.177 4.150 4.340 -0.021 0.000 0.202 253 Q C 2.373 178.409 176.000 0.060 0.000 0.978 253 Q CA 1.364 57.179 55.803 0.020 0.000 0.844 253 Q CB -0.171 28.566 28.738 -0.001 0.000 0.898 253 Q HN 0.519 nan 8.270 nan 0.000 0.426 254 L N 0.104 121.386 121.223 0.097 0.000 2.083 254 L HA -0.171 4.156 4.340 -0.021 0.000 0.209 254 L C 2.412 179.435 176.870 0.255 0.000 1.083 254 L CA 0.882 55.818 54.840 0.160 0.000 0.752 254 L CB -0.521 41.638 42.059 0.167 0.000 0.899 254 L HN 0.225 nan 8.230 nan 0.000 0.433 255 A N -0.847 122.122 122.820 0.248 0.000 2.067 255 A HA -0.176 4.131 4.320 -0.021 0.000 0.219 255 A C 2.064 179.877 177.584 0.382 0.000 1.158 255 A CA 1.138 53.377 52.037 0.336 0.000 0.661 255 A CB -0.238 18.987 19.000 0.375 0.000 0.801 255 A HN 0.495 nan 8.150 nan 0.000 0.452 256 Q N -0.022 119.921 119.800 0.238 0.000 2.319 256 Q HA 0.183 4.510 4.340 -0.021 0.000 0.202 256 Q C -0.060 175.970 176.000 0.050 0.000 0.896 256 Q CA -0.308 55.574 55.803 0.132 0.000 0.942 256 Q CB 0.399 29.135 28.738 -0.003 0.000 1.083 256 Q HN 0.500 nan 8.270 nan 0.000 0.510 257 S N 0.934 116.649 115.700 0.025 0.000 2.579 257 S HA 0.215 4.672 4.470 -0.021 0.000 0.275 257 S C 0.070 174.499 174.600 -0.285 0.000 1.345 257 S CA -0.137 57.935 58.200 -0.213 0.000 1.031 257 S CB 0.574 63.533 63.200 -0.402 0.000 0.892 257 S HN 0.225 nan 8.310 nan 0.000 0.529 258 R N 1.336 121.623 120.500 -0.356 0.000 2.215 258 R HA 0.263 4.590 4.340 -0.021 0.000 0.336 258 R C -0.408 175.714 176.300 -0.297 0.000 0.996 258 R CA -0.159 55.837 56.100 -0.174 0.000 0.847 258 R CB 0.456 30.641 30.300 -0.191 0.000 1.127 258 R HN 0.687 nan 8.270 nan 0.000 0.465 259 Y N 0.619 120.923 120.300 0.006 0.000 2.479 259 Y HA 0.156 4.693 4.550 -0.021 0.000 0.283 259 Y C 0.133 175.724 175.900 -0.517 0.000 1.109 259 Y CA 0.292 58.232 58.100 -0.267 0.000 1.239 259 Y CB 0.575 38.882 38.460 -0.255 0.000 1.108 259 Y HN 0.456 nan 8.280 nan 0.000 0.548 260 W N -0.264 121.206 121.300 0.283 0.000 3.107 260 W HA 0.547 5.194 4.660 -0.021 0.000 0.331 260 W C -0.924 175.709 176.519 0.189 0.000 1.204 260 W CA -0.968 56.501 57.345 0.206 0.000 1.184 260 W CB 1.176 30.744 29.460 0.180 0.000 1.421 260 W HN -0.461 nan 8.180 nan 0.000 0.544 261 Q N 1.266 121.269 119.800 0.337 0.000 2.353 261 Q HA 0.731 5.058 4.340 -0.021 0.000 0.268 261 Q C -1.128 174.899 176.000 0.045 0.000 1.045 261 Q CA -0.438 55.391 55.803 0.044 0.000 0.811 261 Q CB 2.020 30.718 28.738 -0.067 0.000 1.305 261 Q HN 0.487 nan 8.270 nan 0.000 0.447 262 T N 2.070 116.600 114.554 -0.040 0.000 2.937 262 T HA 0.613 4.950 4.350 -0.021 0.000 0.297 262 T C 0.302 174.954 174.700 -0.080 0.000 0.991 262 T CA -0.099 61.981 62.100 -0.033 0.000 0.990 262 T CB 1.348 70.214 68.868 -0.004 0.000 0.991 262 T HN 1.004 nan 8.240 nan 0.000 0.440 263 G N 3.631 112.385 108.800 -0.077 0.000 2.622 263 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.307 263 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.307 263 G C 0.238 175.059 174.900 -0.132 0.000 1.226 263 G CA 0.607 45.659 45.100 -0.081 0.000 0.997 263 G HN 0.666 nan 8.290 nan 0.000 0.551 264 D N 0.720 121.050 120.400 -0.117 0.000 2.349 264 D HA 0.218 4.845 4.640 -0.021 0.000 0.214 264 D C 1.111 177.304 176.300 -0.179 0.000 1.063 264 D CA 0.233 54.155 54.000 -0.130 0.000 0.847 264 D CB 0.227 40.990 40.800 -0.061 0.000 0.933 264 D HN 0.325 nan 8.370 nan 0.000 0.513 265 M N 0.652 120.137 119.600 -0.191 0.000 2.472 265 M HA 0.298 4.765 4.480 -0.021 0.000 0.331 265 M C -1.605 174.546 176.300 -0.248 0.000 1.170 265 M CA -0.595 54.654 55.300 -0.084 0.000 1.009 265 M CB 1.304 33.959 32.600 0.090 0.000 1.672 265 M HN -0.211 nan 8.290 nan 0.000 0.453 266 Y N 1.673 122.088 120.300 0.191 0.000 2.364 266 Y HA 0.421 4.958 4.550 -0.022 0.000 0.340 266 Y C -0.213 175.852 175.900 0.275 0.000 0.975 266 Y CA -0.697 57.529 58.100 0.209 0.000 1.089 266 Y CB 1.499 40.047 38.460 0.148 0.000 1.192 266 Y HN 0.580 nan 8.280 nan 0.000 0.454 267 Q N 2.062 122.144 119.800 0.469 0.000 2.296 267 Q HA 0.540 4.867 4.340 -0.021 0.000 0.257 267 Q C 0.049 176.349 176.000 0.500 0.000 0.942 267 Q CA -0.185 55.899 55.803 0.468 0.000 0.939 267 Q CB 1.118 30.148 28.738 0.488 0.000 1.198 267 Q HN 0.898 nan 8.270 nan 0.000 0.429 268 G N 2.810 111.877 108.800 0.445 0.000 2.641 268 G HA2 0.477 4.424 3.960 -0.021 0.000 0.239 268 G HA3 0.477 4.424 3.960 -0.021 0.000 0.239 268 G C -0.893 174.177 174.900 0.282 0.000 1.402 268 G CA -0.818 44.565 45.100 0.471 0.000 1.046 268 G HN 0.605 nan 8.290 nan 0.000 0.565 269 L N 1.106 122.469 121.223 0.233 0.000 2.270 269 L HA 0.450 4.777 4.340 -0.021 0.000 0.286 269 L C 1.387 178.306 176.870 0.081 0.000 1.059 269 L CA 0.377 55.227 54.840 0.016 0.000 0.839 269 L CB 0.447 42.502 42.059 -0.008 0.000 1.221 269 L HN 1.035 nan 8.230 nan 0.000 0.431 270 G N 2.077 110.898 108.800 0.035 0.000 4.039 270 G HA2 -0.308 3.639 3.960 -0.021 0.000 0.220 270 G HA3 -0.308 3.639 3.960 -0.021 0.000 0.220 270 G C 0.044 174.983 174.900 0.065 0.000 1.391 270 G CA -0.142 44.971 45.100 0.022 0.000 0.920 270 G HN 0.522 nan 8.290 nan 0.000 0.599 271 W N 2.381 123.806 121.300 0.208 0.000 2.148 271 W HA 0.557 5.204 4.660 -0.021 0.000 0.347 271 W C 0.869 177.528 176.519 0.232 0.000 1.288 271 W CA -0.139 57.322 57.345 0.193 0.000 1.252 271 W CB 0.369 29.916 29.460 0.144 0.000 1.156 271 W HN 0.358 nan 8.180 nan 0.000 0.580 272 E N 1.331 121.868 120.200 0.562 0.000 2.277 272 E HA 0.624 4.961 4.350 -0.021 0.000 0.266 272 E C -0.941 175.949 176.600 0.484 0.000 0.901 272 E CA -1.233 55.466 56.400 0.499 0.000 0.782 272 E CB 1.863 31.851 29.700 0.481 0.000 1.228 272 E HN 0.166 nan 8.360 nan 0.000 0.424 273 M N 1.653 121.499 119.600 0.411 0.000 2.484 273 M HA 0.418 4.885 4.480 -0.021 0.000 0.289 273 M C -1.634 174.894 176.300 0.379 0.000 1.206 273 M CA -0.369 55.117 55.300 0.310 0.000 0.892 273 M CB 1.746 34.467 32.600 0.201 0.000 1.712 273 M HN 0.283 nan 8.290 nan 0.000 0.462 274 L N 1.079 122.489 121.223 0.312 0.000 2.341 274 L HA 0.564 4.891 4.340 -0.021 0.000 0.267 274 L C -0.493 176.547 176.870 0.284 0.000 1.009 274 L CA -0.549 54.472 54.840 0.302 0.000 0.819 274 L CB 1.658 43.806 42.059 0.148 0.000 1.323 274 L HN 0.571 nan 8.230 nan 0.000 0.425 275 D N 0.893 121.453 120.400 0.266 0.000 2.443 275 D HA -0.046 4.581 4.640 -0.021 0.000 0.239 275 D C -0.863 175.556 176.300 0.200 0.000 1.136 275 D CA 0.272 54.384 54.000 0.188 0.000 0.879 275 D CB 1.019 41.901 40.800 0.137 0.000 1.195 275 D HN 0.365 nan 8.370 nan 0.000 0.443 276 W N 4.642 125.987 121.300 0.074 0.000 2.433 276 W HA 0.276 4.923 4.660 -0.022 0.000 0.315 276 W C -2.370 174.182 176.519 0.055 0.000 1.087 276 W CA -1.884 55.512 57.345 0.086 0.000 1.205 276 W CB 1.249 30.771 29.460 0.104 0.000 1.288 276 W HN 0.223 nan 8.180 nan 0.000 0.504 277 P HA 0.124 nan 4.420 nan 0.000 0.275 277 P C -0.497 176.391 177.300 -0.687 0.000 1.227 277 P CA -0.006 62.249 63.100 -1.408 0.000 0.781 277 P CB 1.775 32.909 31.700 -0.943 0.000 0.906 278 V N 0.191 119.681 119.914 -0.708 0.000 2.532 278 V HA 0.503 4.611 4.120 -0.021 0.000 0.295 278 V C -0.074 175.840 176.094 -0.301 0.000 1.041 278 V CA -0.870 61.229 62.300 -0.335 0.000 0.926 278 V CB 1.422 33.099 31.823 -0.244 0.000 0.992 278 V HN 0.574 nan 8.190 nan 0.000 0.457 279 N N 5.796 124.347 118.700 -0.248 0.000 2.457 279 N HA 0.464 5.191 4.740 -0.021 0.000 0.250 279 N C -1.701 173.614 175.510 -0.325 0.000 0.982 279 N CA -2.211 50.685 53.050 -0.256 0.000 0.941 279 N CB 1.893 40.262 38.487 -0.198 0.000 1.120 279 N HN 0.638 nan 8.380 nan 0.000 0.505 280 P HA 0.036 nan 4.420 nan 0.000 0.245 280 P C 0.475 177.548 177.300 -0.378 0.000 1.212 280 P CA 0.219 63.008 63.100 -0.519 0.000 0.774 280 P CB 0.557 31.715 31.700 -0.903 0.000 0.999 281 D N 1.607 121.817 120.400 -0.318 0.000 2.116 281 D HA -0.185 4.442 4.640 -0.021 0.000 0.193 281 D C 2.117 178.320 176.300 -0.162 0.000 0.998 281 D CA 2.176 56.039 54.000 -0.228 0.000 0.836 281 D CB -0.271 40.417 40.800 -0.187 0.000 0.951 281 D HN 0.131 nan 8.370 nan 0.000 0.449 282 S N -0.016 115.600 115.700 -0.140 0.000 2.399 282 S HA -0.190 4.267 4.470 -0.021 0.000 0.231 282 S C 2.200 176.765 174.600 -0.059 0.000 1.022 282 S CA 1.266 59.413 58.200 -0.089 0.000 0.983 282 S CB -0.975 62.181 63.200 -0.073 0.000 0.803 282 S HN 0.617 nan 8.310 nan 0.000 0.480 283 I N -2.560 117.968 120.570 -0.070 0.000 3.728 283 I HA 0.372 4.530 4.170 -0.021 0.000 0.307 283 I C 1.671 177.773 176.117 -0.025 0.000 1.276 283 I CA 0.236 61.540 61.300 0.006 0.000 1.285 283 I CB -0.180 37.875 38.000 0.092 0.000 1.038 283 I HN 0.205 nan 8.210 nan 0.000 0.445 284 I N 0.830 121.347 120.570 -0.088 0.000 3.366 284 I HA 0.107 4.264 4.170 -0.021 0.000 0.267 284 I C 1.714 177.784 176.117 -0.077 0.000 1.149 284 I CA 0.357 61.602 61.300 -0.092 0.000 1.436 284 I CB -0.077 37.837 38.000 -0.143 0.000 1.379 284 I HN 0.123 nan 8.210 nan 0.000 0.460 285 N N 0.546 119.192 118.700 -0.090 0.000 2.407 285 N HA 0.141 4.868 4.740 -0.021 0.000 0.182 285 N C 0.862 176.335 175.510 -0.061 0.000 1.079 285 N CA 0.524 53.530 53.050 -0.073 0.000 0.882 285 N CB 0.782 39.218 38.487 -0.085 0.000 1.106 285 N HN 0.276 nan 8.380 nan 0.000 0.461 286 G N 0.516 109.278 108.800 -0.063 0.000 2.782 286 G HA2 0.204 4.151 3.960 -0.021 0.000 0.201 286 G HA3 0.204 4.151 3.960 -0.021 0.000 0.201 286 G C 0.928 175.804 174.900 -0.040 0.000 1.374 286 G CA 0.336 45.404 45.100 -0.053 0.000 1.039 286 G HN 0.154 nan 8.290 nan 0.000 0.576 287 S N -1.220 114.458 115.700 -0.037 0.000 2.442 287 S HA -0.105 4.352 4.470 -0.021 0.000 0.236 287 S C 1.150 175.738 174.600 -0.020 0.000 1.007 287 S CA 1.871 60.053 58.200 -0.029 0.000 0.965 287 S CB 0.002 63.184 63.200 -0.030 0.000 0.773 287 S HN 0.401 nan 8.310 nan 0.000 0.504 288 D N 1.810 122.204 120.400 -0.011 0.000 2.559 288 D HA 0.161 4.788 4.640 -0.021 0.000 0.234 288 D C 0.965 177.276 176.300 0.018 0.000 1.226 288 D CA -0.104 53.905 54.000 0.015 0.000 0.830 288 D CB -0.307 40.524 40.800 0.051 0.000 1.028 288 D HN 0.512 nan 8.370 nan 0.000 0.492 289 N N 0.872 119.565 118.700 -0.012 0.000 2.398 289 N HA -0.090 4.637 4.740 -0.021 0.000 0.188 289 N C 0.289 175.777 175.510 -0.038 0.000 1.122 289 N CA 0.255 53.294 53.050 -0.019 0.000 0.866 289 N CB 0.110 38.577 38.487 -0.034 0.000 0.970 289 N HN -0.131 nan 8.380 nan 0.000 0.462 290 K N -0.811 119.556 120.400 -0.055 0.000 3.446 290 K HA -0.135 4.172 4.320 -0.021 0.000 0.312 290 K C 0.747 177.301 176.600 -0.077 0.000 1.329 290 K CA 0.640 56.870 56.287 -0.095 0.000 0.935 290 K CB -2.095 30.330 32.500 -0.126 0.000 1.281 290 K HN 0.271 nan 8.250 nan 0.000 0.457 291 I N 0.232 120.771 120.570 -0.051 0.000 2.286 291 I HA -0.069 4.088 4.170 -0.021 0.000 0.245 291 I C 1.443 177.543 176.117 -0.029 0.000 1.104 291 I CA 1.314 62.592 61.300 -0.037 0.000 1.397 291 I CB -0.783 37.200 38.000 -0.027 0.000 1.072 291 I HN 0.264 nan 8.210 nan 0.000 0.417 292 A N 0.847 123.651 122.820 -0.026 0.000 2.282 292 A HA 0.466 4.773 4.320 -0.021 0.000 0.319 292 A C -0.482 177.093 177.584 -0.016 0.000 1.121 292 A CA -0.448 51.581 52.037 -0.013 0.000 0.836 292 A CB 0.846 19.843 19.000 -0.005 0.000 1.146 292 A HN 0.156 nan 8.150 nan 0.000 0.494 293 L N 2.000 123.228 121.223 0.009 0.000 2.342 293 L HA 0.554 4.881 4.340 -0.021 0.000 0.285 293 L C 0.328 177.225 176.870 0.044 0.000 1.095 293 L CA 0.363 55.222 54.840 0.031 0.000 0.843 293 L CB 0.061 42.157 42.059 0.061 0.000 1.201 293 L HN 0.714 nan 8.230 nan 0.000 0.445 294 A N 4.943 127.783 122.820 0.033 0.000 2.303 294 A HA 0.839 5.146 4.320 -0.021 0.000 0.320 294 A C -0.196 177.418 177.584 0.050 0.000 1.192 294 A CA -0.251 51.806 52.037 0.032 0.000 0.821 294 A CB 0.968 19.968 19.000 0.001 0.000 1.188 294 A HN 0.949 nan 8.150 nan 0.000 0.492 295 A N 3.673 126.529 122.820 0.059 0.000 2.302 295 A HA 0.632 4.939 4.320 -0.021 0.000 0.295 295 A C 0.228 177.740 177.584 -0.119 0.000 1.235 295 A CA -0.398 51.642 52.037 0.005 0.000 0.876 295 A CB 0.132 19.197 19.000 0.109 0.000 1.133 295 A HN 0.752 nan 8.150 nan 0.000 0.533 296 R N 3.143 123.546 120.500 -0.162 0.000 2.513 296 R HA 0.391 4.718 4.340 -0.021 0.000 0.301 296 R C -3.113 173.062 176.300 -0.208 0.000 0.968 296 R CA -1.886 54.124 56.100 -0.150 0.000 0.872 296 R CB 2.006 32.262 30.300 -0.074 0.000 1.177 296 R HN 0.395 nan 8.270 nan 0.000 0.444 297 P HA -0.028 nan 4.420 nan 0.000 0.266 297 P C -0.384 176.857 177.300 -0.099 0.000 1.195 297 P CA -0.219 62.770 63.100 -0.185 0.000 0.768 297 P CB 0.661 32.275 31.700 -0.142 0.000 0.838 298 V N -0.004 119.866 119.914 -0.075 0.000 2.815 298 V HA 0.579 4.686 4.120 -0.021 0.000 0.314 298 V C -0.284 175.918 176.094 0.180 0.000 1.064 298 V CA -1.071 61.262 62.300 0.054 0.000 0.952 298 V CB 2.005 33.825 31.823 -0.005 0.000 1.020 298 V HN 0.340 nan 8.190 nan 0.000 0.439 299 K N 2.648 123.200 120.400 0.252 0.000 2.240 299 K HA 0.756 5.063 4.320 -0.021 0.000 0.271 299 K C 0.033 176.860 176.600 0.377 0.000 1.018 299 K CA -0.342 56.100 56.287 0.259 0.000 0.874 299 K CB 1.469 34.056 32.500 0.145 0.000 1.098 299 K HN 1.187 nan 8.250 nan 0.000 0.458 300 A N 5.322 128.335 122.820 0.322 0.000 2.477 300 A HA 0.247 4.554 4.320 -0.021 0.000 0.246 300 A C -0.018 177.521 177.584 -0.074 0.000 1.078 300 A CA -0.226 51.782 52.037 -0.047 0.000 0.770 300 A CB -0.089 18.840 19.000 -0.118 0.000 1.011 300 A HN 0.807 nan 8.150 nan 0.000 0.494 301 I N 3.169 123.628 120.570 -0.185 0.000 2.307 301 I HA 0.225 4.382 4.170 -0.021 0.000 0.287 301 I C 0.056 176.077 176.117 -0.160 0.000 1.054 301 I CA -0.079 61.158 61.300 -0.104 0.000 1.218 301 I CB 0.973 38.935 38.000 -0.063 0.000 1.398 301 I HN 0.686 nan 8.210 nan 0.000 0.475 302 T N 3.754 118.247 114.554 -0.102 0.000 2.912 302 T HA 0.561 4.898 4.350 -0.021 0.000 0.326 302 T C -1.687 172.974 174.700 -0.064 0.000 1.080 302 T CA -1.342 60.703 62.100 -0.091 0.000 1.000 302 T CB 1.008 69.838 68.868 -0.062 0.000 1.008 302 T HN 0.340 nan 8.240 nan 0.000 0.473 303 P HA 0.533 nan 4.420 nan 0.000 0.278 303 P C -3.007 174.207 177.300 -0.143 0.000 1.266 303 P CA -2.060 60.983 63.100 -0.095 0.000 0.807 303 P CB -0.134 31.524 31.700 -0.071 0.000 1.094 304 P HA 0.077 nan 4.420 nan 0.000 0.266 304 P C -0.341 176.798 177.300 -0.269 0.000 1.195 304 P CA 0.340 63.238 63.100 -0.337 0.000 0.768 304 P CB -0.004 31.321 31.700 -0.625 0.000 0.838 305 T N 5.135 119.532 114.554 -0.262 0.000 2.814 305 T HA 0.241 4.578 4.350 -0.021 0.000 0.297 305 T C -2.132 172.439 174.700 -0.214 0.000 0.956 305 T CA -1.077 60.899 62.100 -0.207 0.000 1.123 305 T CB -0.208 68.533 68.868 -0.212 0.000 0.902 305 T HN 0.275 nan 8.240 nan 0.000 0.528 306 P HA 0.189 nan 4.420 nan 0.000 0.268 306 P C -0.431 176.795 177.300 -0.123 0.000 1.208 306 P CA -0.456 62.567 63.100 -0.128 0.000 0.777 306 P CB 0.275 31.922 31.700 -0.089 0.000 0.875 307 A N 2.569 125.330 122.820 -0.099 0.000 2.583 307 A HA 0.044 4.351 4.320 -0.021 0.000 0.249 307 A C 0.172 177.701 177.584 -0.091 0.000 1.035 307 A CA 0.302 52.287 52.037 -0.088 0.000 0.777 307 A CB -0.802 18.161 19.000 -0.063 0.000 0.942 307 A HN 0.374 nan 8.150 nan 0.000 0.516 308 V N 6.226 126.078 119.914 -0.103 0.000 2.406 308 V HA 0.149 4.256 4.120 -0.021 0.000 0.272 308 V C 1.525 177.579 176.094 -0.066 0.000 1.043 308 V CA -0.584 61.663 62.300 -0.090 0.000 0.915 308 V CB 1.048 32.802 31.823 -0.116 0.000 0.988 308 V HN 1.032 nan 8.190 nan 0.000 0.466 309 R N 3.738 124.207 120.500 -0.052 0.000 2.081 309 R HA -0.058 4.269 4.340 -0.021 0.000 0.235 309 R C 1.324 177.606 176.300 -0.030 0.000 1.131 309 R CA 1.411 57.483 56.100 -0.048 0.000 0.960 309 R CB -0.307 29.967 30.300 -0.044 0.000 0.856 309 R HN 0.732 nan 8.270 nan 0.000 0.436 310 A N 1.890 124.720 122.820 0.018 0.000 3.063 310 A HA 0.267 4.574 4.320 -0.021 0.000 0.263 310 A C -0.429 177.255 177.584 0.167 0.000 1.736 310 A CA 0.031 52.137 52.037 0.115 0.000 1.408 310 A CB -0.041 19.053 19.000 0.157 0.000 1.108 310 A HN 0.052 nan 8.150 nan 0.000 0.621 311 S N 0.525 116.287 115.700 0.104 0.000 2.570 311 S HA 0.503 4.960 4.470 -0.021 0.000 0.286 311 S C -0.894 173.790 174.600 0.140 0.000 1.099 311 S CA -0.578 57.697 58.200 0.125 0.000 0.913 311 S CB 1.160 64.348 63.200 -0.020 0.000 1.085 311 S HN 0.687 nan 8.310 nan 0.000 0.480 312 W N 4.148 125.478 121.300 0.050 0.000 2.342 312 W HA 0.518 5.165 4.660 -0.022 0.000 0.310 312 W C -1.726 174.646 176.519 -0.244 0.000 1.128 312 W CA -0.492 56.814 57.345 -0.065 0.000 1.322 312 W CB 0.421 29.945 29.460 0.106 0.000 1.251 312 W HN 0.321 nan 8.180 nan 0.000 0.439 313 V N 7.691 127.181 119.914 -0.706 0.000 2.398 313 V HA 0.395 4.502 4.120 -0.021 0.000 0.286 313 V C 0.006 175.677 176.094 -0.705 0.000 1.026 313 V CA -0.339 61.486 62.300 -0.791 0.000 0.868 313 V CB 1.179 32.053 31.823 -1.582 0.000 0.982 313 V HN 0.644 nan 8.190 nan 0.000 0.443 314 H N 2.479 121.450 119.070 -0.165 0.000 2.990 314 H HA 0.903 5.447 4.556 -0.021 0.000 0.336 314 H C -1.292 174.241 175.328 0.342 0.000 1.306 314 H CA -1.274 54.777 56.048 0.006 0.000 1.118 314 H CB 2.298 32.072 29.762 0.020 0.000 1.856 314 H HN 0.441 nan 8.280 nan 0.000 0.538 315 K N 1.004 121.476 120.400 0.121 0.000 2.557 315 K HA 0.304 4.611 4.320 -0.021 0.000 0.257 315 K C -1.491 175.110 176.600 0.003 0.000 0.933 315 K CA -0.376 55.924 56.287 0.021 0.000 0.820 315 K CB 2.731 35.248 32.500 0.029 0.000 1.330 315 K HN 0.779 nan 8.250 nan 0.000 0.432 316 T N 1.183 115.798 114.554 0.102 0.000 2.934 316 T HA 0.872 5.209 4.350 -0.021 0.000 0.283 316 T C -0.483 174.308 174.700 0.152 0.000 1.005 316 T CA 0.050 62.290 62.100 0.232 0.000 1.041 316 T CB 0.855 69.847 68.868 0.207 0.000 1.042 316 T HN 0.702 nan 8.240 nan 0.000 0.505 317 G N 0.485 109.384 108.800 0.164 0.000 2.673 317 G HA2 0.732 4.679 3.960 -0.021 0.000 0.292 317 G HA3 0.732 4.679 3.960 -0.021 0.000 0.292 317 G C -1.671 173.318 174.900 0.149 0.000 1.450 317 G CA -0.135 45.060 45.100 0.157 0.000 0.837 317 G HN 0.982 nan 8.290 nan 0.000 0.505 318 A N -0.232 122.677 122.820 0.148 0.000 2.594 318 A HA 1.001 5.308 4.320 -0.021 0.000 0.291 318 A C 0.050 177.733 177.584 0.164 0.000 1.105 318 A CA 0.170 52.303 52.037 0.160 0.000 0.694 318 A CB 1.687 20.749 19.000 0.105 0.000 1.291 318 A HN 1.976 nan 8.150 nan 0.000 0.410 319 T N -2.692 111.993 114.554 0.218 0.000 2.773 319 T HA 0.615 4.952 4.350 -0.021 0.000 0.278 319 T C 1.276 176.091 174.700 0.191 0.000 1.011 319 T CA 0.207 62.416 62.100 0.182 0.000 1.014 319 T CB 0.956 69.970 68.868 0.243 0.000 1.293 319 T HN 1.540 nan 8.240 nan 0.000 0.554 320 G N -0.425 108.470 108.800 0.159 0.000 2.450 320 G HA2 0.160 4.107 3.960 -0.021 0.000 0.220 320 G HA3 0.160 4.107 3.960 -0.021 0.000 0.220 320 G C 1.186 176.182 174.900 0.160 0.000 1.130 320 G CA 0.613 45.791 45.100 0.131 0.000 0.760 320 G HN 1.143 nan 8.290 nan 0.000 0.557 321 G N -1.338 107.607 108.800 0.241 0.000 3.159 321 G HA2 0.469 4.416 3.960 -0.021 0.000 0.232 321 G HA3 0.469 4.416 3.960 -0.021 0.000 0.232 321 G C -0.338 174.561 174.900 -0.001 0.000 1.116 321 G CA -0.424 44.745 45.100 0.115 0.000 0.767 321 G HN 0.200 nan 8.290 nan 0.000 0.547 322 F N -0.675 119.405 119.950 0.217 0.000 2.599 322 F HA 0.703 5.217 4.527 -0.022 0.000 0.311 322 F C 0.280 176.216 175.800 0.227 0.000 1.076 322 F CA -1.093 57.072 58.000 0.275 0.000 0.937 322 F CB 2.388 41.573 39.000 0.308 0.000 1.282 322 F HN 0.018 nan 8.300 nan 0.000 0.460 323 G N 0.591 109.658 108.800 0.445 0.000 2.732 323 G HA2 0.574 4.521 3.960 -0.021 0.000 0.295 323 G HA3 0.574 4.521 3.960 -0.021 0.000 0.295 323 G C -1.613 173.455 174.900 0.279 0.000 1.456 323 G CA -0.767 44.485 45.100 0.254 0.000 1.050 323 G HN 0.754 nan 8.290 nan 0.000 0.525 324 S N 0.672 116.505 115.700 0.222 0.000 2.599 324 S HA 0.861 5.318 4.470 -0.021 0.000 0.287 324 S C -1.466 173.314 174.600 0.300 0.000 1.105 324 S CA -0.994 57.354 58.200 0.246 0.000 0.899 324 S CB 2.443 65.782 63.200 0.231 0.000 1.100 324 S HN 1.119 nan 8.310 nan 0.000 0.482 325 Y N 0.188 120.585 120.300 0.161 0.000 2.480 325 Y HA 0.595 5.132 4.550 -0.022 0.000 0.329 325 Y C -1.999 174.038 175.900 0.229 0.000 1.127 325 Y CA -0.734 57.474 58.100 0.181 0.000 1.037 325 Y CB 1.583 40.148 38.460 0.175 0.000 1.320 325 Y HN 0.786 nan 8.280 nan 0.000 0.446 326 V N 4.363 124.074 119.914 -0.337 0.000 2.709 326 V HA 0.981 5.089 4.120 -0.021 0.000 0.308 326 V C -0.823 175.041 176.094 -0.384 0.000 1.062 326 V CA -0.283 61.941 62.300 -0.125 0.000 0.901 326 V CB 1.482 33.466 31.823 0.269 0.000 1.003 326 V HN 0.991 nan 8.190 nan 0.000 0.425 327 A N 4.459 127.120 122.820 -0.264 0.000 2.549 327 A HA 1.044 5.352 4.320 -0.021 0.000 0.297 327 A C -1.300 176.040 177.584 -0.407 0.000 1.061 327 A CA -0.524 51.203 52.037 -0.517 0.000 0.690 327 A CB 1.888 20.428 19.000 -0.766 0.000 1.287 327 A HN 1.475 nan 8.150 nan 0.000 0.402 328 F N -0.861 118.670 119.950 -0.698 0.000 2.668 328 F HA 0.828 5.342 4.527 -0.022 0.000 0.309 328 F C -1.445 174.025 175.800 -0.551 0.000 1.117 328 F CA -1.237 56.428 58.000 -0.559 0.000 0.951 328 F CB 1.284 40.009 39.000 -0.459 0.000 1.323 328 F HN 0.309 nan 8.300 nan 0.000 0.451 329 I N 2.410 122.818 120.570 -0.271 0.000 2.495 329 I HA 0.317 4.474 4.170 -0.021 0.000 0.277 329 I C -2.192 173.809 176.117 -0.193 0.000 1.045 329 I CA -1.806 59.290 61.300 -0.340 0.000 1.135 329 I CB 1.845 39.494 38.000 -0.584 0.000 1.241 329 I HN 0.374 nan 8.210 nan 0.000 0.469 330 P HA -0.209 nan 4.420 nan 0.000 0.216 330 P C 1.454 178.681 177.300 -0.122 0.000 1.153 330 P CA 1.179 64.234 63.100 -0.075 0.000 0.858 330 P CB 0.380 32.051 31.700 -0.049 0.000 0.789 331 E N 0.117 120.237 120.200 -0.135 0.000 2.204 331 E HA -0.180 4.157 4.350 -0.021 0.000 0.195 331 E C 1.305 177.815 176.600 -0.149 0.000 0.990 331 E CA 1.343 57.673 56.400 -0.118 0.000 0.821 331 E CB -0.355 29.295 29.700 -0.084 0.000 0.750 331 E HN 0.155 nan 8.360 nan 0.000 0.477 332 K N -0.073 120.197 120.400 -0.216 0.000 2.358 332 K HA 0.089 4.396 4.320 -0.021 0.000 0.197 332 K C -0.408 176.068 176.600 -0.206 0.000 1.025 332 K CA 0.500 56.656 56.287 -0.219 0.000 1.104 332 K CB 0.496 32.815 32.500 -0.302 0.000 0.855 332 K HN 0.093 nan 8.250 nan 0.000 0.531 333 E N 0.675 120.765 120.200 -0.183 0.000 2.476 333 E HA -0.218 4.119 4.350 -0.021 0.000 0.251 333 E C -0.832 175.668 176.600 -0.167 0.000 1.130 333 E CA 0.218 56.514 56.400 -0.174 0.000 0.736 333 E CB -1.358 28.235 29.700 -0.178 0.000 1.298 333 E HN 0.093 nan 8.360 nan 0.000 0.400 334 L N -0.313 120.818 121.223 -0.154 0.000 2.386 334 L HA 0.827 5.154 4.340 -0.021 0.000 0.271 334 L C 0.136 176.952 176.870 -0.090 0.000 0.993 334 L CA 0.249 55.025 54.840 -0.106 0.000 0.819 334 L CB 2.085 44.062 42.059 -0.137 0.000 1.294 334 L HN 0.083 nan 8.230 nan 0.000 0.414 335 G N 3.957 112.735 108.800 -0.037 0.000 2.608 335 G HA2 0.617 4.564 3.960 -0.021 0.000 0.291 335 G HA3 0.617 4.564 3.960 -0.021 0.000 0.291 335 G C -2.207 172.708 174.900 0.025 0.000 1.425 335 G CA -0.459 44.625 45.100 -0.026 0.000 0.787 335 G HN 0.781 nan 8.290 nan 0.000 0.484 336 I N -0.335 120.261 120.570 0.043 0.000 2.827 336 I HA 0.649 4.807 4.170 -0.021 0.000 0.298 336 I C -1.306 174.896 176.117 0.142 0.000 1.235 336 I CA -0.999 60.370 61.300 0.115 0.000 1.021 336 I CB 2.351 40.442 38.000 0.153 0.000 1.259 336 I HN 0.379 nan 8.210 nan 0.000 0.427 337 V N 7.152 127.178 119.914 0.186 0.000 2.588 337 V HA 0.531 4.638 4.120 -0.021 0.000 0.304 337 V C -0.476 175.754 176.094 0.227 0.000 1.042 337 V CA -0.454 61.971 62.300 0.209 0.000 0.877 337 V CB 1.801 33.752 31.823 0.214 0.000 0.996 337 V HN 0.636 nan 8.190 nan 0.000 0.425 338 M N 6.090 125.835 119.600 0.242 0.000 2.142 338 M HA 0.607 5.074 4.480 -0.021 0.000 0.299 338 M C -1.319 175.073 176.300 0.153 0.000 0.960 338 M CA -0.153 55.279 55.300 0.221 0.000 0.920 338 M CB 1.873 34.648 32.600 0.292 0.000 1.541 338 M HN 0.391 nan 8.290 nan 0.000 0.429 339 L N 2.955 124.165 121.223 -0.022 0.000 2.356 339 L HA 0.973 5.300 4.340 -0.021 0.000 0.277 339 L C -0.433 176.251 176.870 -0.309 0.000 0.996 339 L CA -0.690 53.982 54.840 -0.281 0.000 0.822 339 L CB 1.764 43.317 42.059 -0.844 0.000 1.256 339 L HN 0.799 nan 8.230 nan 0.000 0.413 340 A N 2.007 124.905 122.820 0.131 0.000 2.435 340 A HA 0.595 4.903 4.320 -0.021 0.000 0.304 340 A C -0.373 177.552 177.584 0.569 0.000 1.064 340 A CA -0.736 51.519 52.037 0.363 0.000 0.727 340 A CB 1.324 20.538 19.000 0.357 0.000 1.284 340 A HN 0.751 nan 8.150 nan 0.000 0.415 341 N N 1.139 120.110 118.700 0.452 0.000 2.575 341 N HA 0.159 4.886 4.740 -0.021 0.000 0.275 341 N C -0.444 175.060 175.510 -0.010 0.000 1.202 341 N CA -0.095 52.920 53.050 -0.057 0.000 0.945 341 N CB 0.281 38.712 38.487 -0.094 0.000 1.247 341 N HN 0.599 nan 8.380 nan 0.000 0.510 342 K N 0.172 120.657 120.400 0.142 0.000 2.523 342 K HA 0.235 4.542 4.320 -0.021 0.000 0.257 342 K C -1.583 175.196 176.600 0.298 0.000 0.932 342 K CA -0.711 55.682 56.287 0.176 0.000 0.812 342 K CB 1.371 33.970 32.500 0.166 0.000 1.326 342 K HN -0.037 nan 8.250 nan 0.000 0.433 343 N N 3.785 122.625 118.700 0.234 0.000 2.415 343 N HA 0.117 4.845 4.740 -0.021 0.000 0.250 343 N C -1.442 174.192 175.510 0.207 0.000 1.127 343 N CA 0.009 53.184 53.050 0.209 0.000 0.945 343 N CB -0.080 38.494 38.487 0.145 0.000 1.196 343 N HN 0.458 nan 8.380 nan 0.000 0.499 344 Y N 1.501 121.848 120.300 0.078 0.000 2.587 344 Y HA 0.783 5.320 4.550 -0.022 0.000 0.337 344 Y C -2.599 173.326 175.900 0.041 0.000 1.065 344 Y CA -3.151 54.980 58.100 0.051 0.000 1.126 344 Y CB 0.189 38.673 38.460 0.040 0.000 1.279 344 Y HN 0.295 nan 8.280 nan 0.000 0.489 345 P HA 0.052 nan 4.420 nan 0.000 0.268 345 P C -0.048 177.161 177.300 -0.152 0.000 1.204 345 P CA 0.297 63.372 63.100 -0.042 0.000 0.768 345 P CB 0.822 32.539 31.700 0.029 0.000 0.842 346 N N 5.096 123.706 118.700 -0.150 0.000 2.094 346 N HA -0.149 4.578 4.740 -0.021 0.000 0.191 346 N C -0.948 174.485 175.510 -0.128 0.000 1.023 346 N CA 2.064 55.015 53.050 -0.165 0.000 0.857 346 N CB -1.389 37.033 38.487 -0.108 0.000 1.013 346 N HN 0.352 nan 8.380 nan 0.000 0.426 347 P HA -0.066 nan 4.420 nan 0.000 0.216 347 P C 0.833 178.116 177.300 -0.027 0.000 1.150 347 P CA 1.608 64.677 63.100 -0.052 0.000 0.837 347 P CB -0.197 31.481 31.700 -0.036 0.000 0.786 348 A N -0.611 122.221 122.820 0.019 0.000 1.933 348 A HA -0.196 4.111 4.320 -0.021 0.000 0.218 348 A C 2.351 180.010 177.584 0.124 0.000 1.175 348 A CA 1.501 53.598 52.037 0.099 0.000 0.628 348 A CB -1.026 18.098 19.000 0.206 0.000 0.814 348 A HN 0.013 nan 8.150 nan 0.000 0.444 349 R N -0.693 119.831 120.500 0.041 0.000 2.066 349 R HA -0.078 4.249 4.340 -0.021 0.000 0.232 349 R C 2.021 178.214 176.300 -0.178 0.000 1.131 349 R CA 1.712 57.794 56.100 -0.029 0.000 0.955 349 R CB -0.410 29.732 30.300 -0.262 0.000 0.851 349 R HN 0.328 nan 8.270 nan 0.000 0.432 350 V N 1.009 120.749 119.914 -0.291 0.000 2.358 350 V HA -0.231 3.876 4.120 -0.021 0.000 0.246 350 V C 1.903 178.047 176.094 0.083 0.000 1.047 350 V CA 2.031 64.201 62.300 -0.217 0.000 1.035 350 V CB -0.541 31.212 31.823 -0.116 0.000 0.658 350 V HN 0.398 nan 8.190 nan 0.000 0.452 351 D N 0.437 120.874 120.400 0.062 0.000 2.123 351 D HA -0.161 4.466 4.640 -0.021 0.000 0.196 351 D C 2.154 178.595 176.300 0.235 0.000 0.992 351 D CA 1.757 55.839 54.000 0.137 0.000 0.833 351 D CB -0.091 40.748 40.800 0.065 0.000 0.954 351 D HN 0.379 nan 8.370 nan 0.000 0.455 352 A N 0.551 123.473 122.820 0.169 0.000 1.898 352 A HA 0.057 4.365 4.320 -0.021 0.000 0.216 352 A C 2.391 180.108 177.584 0.221 0.000 1.181 352 A CA 2.266 54.401 52.037 0.164 0.000 0.620 352 A CB -0.922 18.145 19.000 0.111 0.000 0.819 352 A HN 0.292 nan 8.150 nan 0.000 0.442 353 A N -1.394 121.598 122.820 0.287 0.000 1.902 353 A HA -0.180 4.127 4.320 -0.021 0.000 0.217 353 A C 2.000 179.877 177.584 0.489 0.000 1.181 353 A CA 1.623 53.907 52.037 0.413 0.000 0.623 353 A CB -0.957 18.421 19.000 0.630 0.000 0.818 353 A HN 0.880 nan 8.150 nan 0.000 0.443 354 W N 0.542 122.054 121.300 0.353 0.000 2.355 354 W HA -0.238 4.409 4.660 -0.022 0.000 0.309 354 W C 2.294 178.937 176.519 0.206 0.000 1.206 354 W CA 2.214 59.728 57.345 0.281 0.000 1.284 354 W CB -0.367 29.130 29.460 0.061 0.000 1.145 354 W HN 0.425 nan 8.180 nan 0.000 0.502 355 Q N 0.500 120.441 119.800 0.236 0.000 2.061 355 Q HA -0.224 4.103 4.340 -0.021 0.000 0.204 355 Q C 2.056 177.988 176.000 -0.112 0.000 0.984 355 Q CA 2.977 58.786 55.803 0.009 0.000 0.846 355 Q CB -0.599 28.235 28.738 0.158 0.000 0.902 355 Q HN 0.510 nan 8.270 nan 0.000 0.421 356 I N -0.481 120.089 120.570 -0.001 0.000 2.163 356 I HA -0.265 3.892 4.170 -0.021 0.000 0.240 356 I C 2.037 178.137 176.117 -0.028 0.000 1.081 356 I CA 0.985 62.278 61.300 -0.011 0.000 1.353 356 I CB -0.258 37.764 38.000 0.036 0.000 1.054 356 I HN 0.234 nan 8.210 nan 0.000 0.407 357 L N 0.320 121.560 121.223 0.030 0.000 2.141 357 L HA -0.181 4.146 4.340 -0.021 0.000 0.209 357 L C 2.267 179.117 176.870 -0.033 0.000 1.094 357 L CA 1.184 56.051 54.840 0.044 0.000 0.763 357 L CB -0.765 41.391 42.059 0.162 0.000 0.908 357 L HN 0.336 nan 8.230 nan 0.000 0.437 358 N N 0.635 119.188 118.700 -0.245 0.000 2.166 358 N HA -0.146 4.581 4.740 -0.021 0.000 0.186 358 N C 1.781 177.175 175.510 -0.194 0.000 1.019 358 N CA 1.417 54.266 53.050 -0.336 0.000 0.856 358 N CB 0.031 37.854 38.487 -1.107 0.000 0.993 358 N HN 0.265 nan 8.380 nan 0.000 0.426 359 A N 0.053 122.760 122.820 -0.189 0.000 1.930 359 A HA 0.002 4.309 4.320 -0.021 0.000 0.217 359 A C 2.110 179.671 177.584 -0.038 0.000 1.175 359 A CA 0.934 52.911 52.037 -0.100 0.000 0.627 359 A CB -0.469 18.474 19.000 -0.094 0.000 0.815 359 A HN 0.361 nan 8.150 nan 0.000 0.443 360 L N -0.433 120.783 121.223 -0.012 0.000 2.477 360 L HA 0.040 4.367 4.340 -0.021 0.000 0.220 360 L C 1.325 178.275 176.870 0.134 0.000 1.106 360 L CA -0.088 54.787 54.840 0.058 0.000 0.851 360 L CB -0.369 41.733 42.059 0.071 0.000 0.994 360 L HN 0.583 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.846 119.800 0.076 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 361 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481