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 1wpo_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDQSXX XXXXLLPRDV VEHWLHAXXX XXXXXXVALP DATA SEQUENCE LNINHDDTAV VGHVAAXQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLSSXXX XXXXXXXXXX XXXXTPFKHV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVXQRFPDLT AADRDGLRAQ WQRXXXXXXX DATA SEQUENCE XXGDPFRSDS YGLLGNSVDA XYIRERLPKL RYDKQLVGVT ERESYVKA 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.947 176.000 -0.089 0.000 1.003 9 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 9 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 10 A N -1.171 121.594 122.820 -0.091 0.000 3.518 10 A HA 0.120 4.439 4.320 -0.001 0.000 0.197 10 A C 0.250 177.770 177.584 -0.108 0.000 1.324 10 A CA 0.438 52.404 52.037 -0.117 0.000 1.222 10 A CB -0.545 18.369 19.000 -0.142 0.000 0.894 10 A HN 0.470 nan 8.150 nan 0.000 0.411 11 V N 1.897 121.756 119.914 -0.092 0.000 3.570 11 V HA 0.484 4.603 4.120 -0.001 0.000 0.293 11 V C 0.933 176.994 176.094 -0.056 0.000 1.237 11 V CA 0.827 63.081 62.300 -0.077 0.000 1.226 11 V CB -1.299 30.486 31.823 -0.064 0.000 1.028 11 V HN 0.947 nan 8.190 nan 0.000 0.430 12 A N 0.724 123.511 122.820 -0.055 0.000 2.306 12 A HA 0.753 5.072 4.320 -0.001 0.000 0.314 12 A C -2.480 175.070 177.584 -0.056 0.000 1.164 12 A CA -1.787 50.228 52.037 -0.036 0.000 0.822 12 A CB 0.540 19.527 19.000 -0.022 0.000 1.130 12 A HN 0.267 nan 8.150 nan 0.000 0.496 13 P HA 0.237 nan 4.420 nan 0.000 0.268 13 P C -0.817 176.365 177.300 -0.196 0.000 1.208 13 P CA 0.046 63.040 63.100 -0.178 0.000 0.777 13 P CB 0.645 32.173 31.700 -0.286 0.000 0.875 14 V N 3.749 123.538 119.914 -0.208 0.000 2.459 14 V HA 0.301 4.420 4.120 -0.001 0.000 0.295 14 V C -0.455 175.537 176.094 -0.170 0.000 1.029 14 V CA -0.445 61.817 62.300 -0.063 0.000 0.874 14 V CB 0.693 32.539 31.823 0.040 0.000 0.985 14 V HN 0.393 nan 8.190 nan 0.000 0.438 15 Y N 3.026 123.374 120.300 0.081 0.000 2.335 15 Y HA 0.666 5.215 4.550 -0.001 0.000 0.323 15 Y C 0.226 176.161 175.900 0.059 0.000 1.224 15 Y CA -0.533 57.576 58.100 0.014 0.000 1.241 15 Y CB 1.830 40.256 38.460 -0.056 0.000 1.235 15 Y HN 0.410 nan 8.280 nan 0.000 0.492 16 V N 1.836 121.786 119.914 0.060 0.000 2.686 16 V HA 0.944 5.063 4.120 -0.001 0.000 0.306 16 V C -0.661 175.334 176.094 -0.165 0.000 1.065 16 V CA -0.224 61.973 62.300 -0.172 0.000 0.894 16 V CB 1.611 33.202 31.823 -0.387 0.000 1.004 16 V HN 0.879 nan 8.190 nan 0.000 0.424 17 G N 3.111 111.815 108.800 -0.160 0.000 2.706 17 G HA2 0.879 4.839 3.960 -0.001 0.000 0.297 17 G HA3 0.879 4.839 3.960 -0.001 0.000 0.297 17 G C -0.487 174.184 174.900 -0.381 0.000 1.403 17 G CA -0.162 44.770 45.100 -0.281 0.000 0.954 17 G HN 1.571 nan 8.290 nan 0.000 0.500 18 G N -0.830 107.314 108.800 -1.092 0.000 2.356 18 G HA2 0.494 4.454 3.960 -0.001 0.000 0.294 18 G HA3 0.494 4.454 3.960 -0.001 0.000 0.294 18 G C -1.665 172.561 174.900 -1.122 0.000 1.423 18 G CA -0.897 43.679 45.100 -0.874 0.000 0.806 18 G HN 0.509 nan 8.290 nan 0.000 0.527 19 F N 0.383 120.014 119.950 -0.532 0.000 2.396 19 F HA 0.454 4.980 4.527 -0.001 0.000 0.343 19 F C 1.626 177.256 175.800 -0.284 0.000 1.104 19 F CA -0.410 57.374 58.000 -0.359 0.000 1.161 19 F CB 1.605 40.494 39.000 -0.184 0.000 1.146 19 F HN 0.204 nan 8.300 nan 0.000 0.522 20 L N 2.654 123.799 121.223 -0.130 0.000 2.477 20 L HA 0.381 4.720 4.340 -0.001 0.000 0.220 20 L C 0.483 177.296 176.870 -0.095 0.000 1.106 20 L CA 0.149 54.906 54.840 -0.138 0.000 0.851 20 L CB -0.114 41.819 42.059 -0.211 0.000 0.994 20 L HN 0.689 nan 8.230 nan 0.000 0.462 21 A N -0.240 122.536 122.820 -0.075 0.000 2.582 21 A HA 0.619 4.939 4.320 -0.001 0.000 0.297 21 A C -1.141 176.316 177.584 -0.211 0.000 1.059 21 A CA -0.659 51.306 52.037 -0.119 0.000 0.705 21 A CB 1.356 20.273 19.000 -0.138 0.000 1.279 21 A HN -0.058 nan 8.150 nan 0.000 0.404 22 R N 1.766 122.136 120.500 -0.216 0.000 2.360 22 R HA 0.312 4.651 4.340 -0.001 0.000 0.318 22 R C -0.734 175.449 176.300 -0.194 0.000 0.950 22 R CA -0.382 55.544 56.100 -0.289 0.000 0.837 22 R CB 0.753 30.919 30.300 -0.223 0.000 1.165 22 R HN 0.801 nan 8.270 nan 0.000 0.458 23 Y N 1.045 121.350 120.300 0.009 0.000 2.688 23 Y HA -0.106 4.443 4.550 -0.001 0.000 0.311 23 Y C 1.361 177.266 175.900 0.009 0.000 1.185 23 Y CA 0.506 58.619 58.100 0.022 0.000 1.336 23 Y CB -0.138 38.343 38.460 0.035 0.000 1.015 23 Y HN 0.498 nan 8.280 nan 0.000 0.522 24 D N -2.042 118.413 120.400 0.093 0.000 2.474 24 D HA 0.041 4.680 4.640 -0.001 0.000 0.213 24 D C 0.287 176.617 176.300 0.049 0.000 1.120 24 D CA 0.012 54.050 54.000 0.063 0.000 0.836 24 D CB -0.010 40.806 40.800 0.026 0.000 1.019 24 D HN 0.136 nan 8.370 nan 0.000 0.507 25 Q N 2.354 122.179 119.800 0.041 0.000 2.369 25 Q HA 0.193 4.532 4.340 -0.001 0.000 0.247 25 Q C 0.043 176.072 176.000 0.049 0.000 1.083 25 Q CA -0.236 55.598 55.803 0.051 0.000 0.905 25 Q CB 0.871 29.635 28.738 0.044 0.000 1.305 25 Q HN 0.174 nan 8.270 nan 0.000 0.465 34 L N 5.058 126.376 121.223 0.158 0.000 2.259 34 L HA 0.503 4.843 4.340 -0.001 0.000 0.288 34 L C -2.093 174.951 176.870 0.289 0.000 1.051 34 L CA -1.154 53.821 54.840 0.226 0.000 0.824 34 L CB 0.700 42.881 42.059 0.203 0.000 1.206 34 L HN 0.239 nan 8.230 nan 0.000 0.429 35 P HA 0.279 nan 4.420 nan 0.000 0.281 35 P C 0.517 177.875 177.300 0.097 0.000 1.252 35 P CA -0.671 62.519 63.100 0.151 0.000 0.778 35 P CB 1.010 32.767 31.700 0.095 0.000 0.895 36 R N 3.500 123.872 120.500 -0.213 0.000 2.134 36 R HA -0.270 4.069 4.340 -0.001 0.000 0.248 36 R C 1.609 177.826 176.300 -0.137 0.000 1.143 36 R CA 2.508 58.252 56.100 -0.593 0.000 0.957 36 R CB -1.171 28.679 30.300 -0.749 0.000 0.867 36 R HN 0.502 nan 8.270 nan 0.000 0.441 37 D N -0.903 119.466 120.400 -0.053 0.000 2.144 37 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 37 D C 1.834 178.205 176.300 0.118 0.000 0.984 37 D CA 1.816 55.836 54.000 0.034 0.000 0.834 37 D CB 0.020 40.831 40.800 0.019 0.000 0.955 37 D HN 0.230 nan 8.370 nan 0.000 0.465 38 V N -0.791 119.208 119.914 0.141 0.000 2.379 38 V HA -0.095 4.025 4.120 -0.001 0.000 0.243 38 V C 2.590 178.871 176.094 0.313 0.000 1.035 38 V CA 1.490 63.913 62.300 0.205 0.000 1.035 38 V CB -1.218 30.706 31.823 0.168 0.000 0.673 38 V HN 0.194 nan 8.190 nan 0.000 0.457 39 V N -0.850 119.272 119.914 0.346 0.000 2.469 39 V HA -0.240 3.879 4.120 -0.001 0.000 0.251 39 V C 2.526 178.830 176.094 0.350 0.000 1.064 39 V CA 2.389 64.965 62.300 0.460 0.000 1.066 39 V CB -1.367 30.721 31.823 0.441 0.000 0.667 39 V HN 0.625 nan 8.190 nan 0.000 0.461 40 E N -0.225 120.134 120.200 0.264 0.000 2.106 40 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 40 E C 2.145 178.839 176.600 0.156 0.000 0.984 40 E CA 1.504 58.039 56.400 0.225 0.000 0.806 40 E CB -0.124 29.691 29.700 0.192 0.000 0.750 40 E HN 0.811 nan 8.360 nan 0.000 0.458 41 H N -1.155 117.997 119.070 0.138 0.000 2.562 41 H HA -0.013 4.542 4.556 -0.001 0.000 0.267 41 H C 1.528 176.920 175.328 0.108 0.000 0.959 41 H CA 0.922 57.026 56.048 0.094 0.000 1.204 41 H CB 0.182 29.990 29.762 0.077 0.000 1.430 41 H HN 0.366 nan 8.280 nan 0.000 0.545 42 W N 0.070 121.443 121.300 0.122 0.000 2.523 42 W HA -0.003 4.657 4.660 -0.001 0.000 0.278 42 W C 0.497 177.050 176.519 0.057 0.000 1.236 42 W CA 0.360 57.753 57.345 0.080 0.000 1.306 42 W CB -0.519 28.980 29.460 0.066 0.000 1.101 42 W HN 0.266 nan 8.180 nan 0.000 0.577 43 L N 0.333 121.058 121.223 -0.830 0.000 2.416 43 L HA 0.183 4.523 4.340 -0.001 0.000 0.188 43 L C 2.833 179.502 176.870 -0.335 0.000 1.145 43 L CA 1.928 56.234 54.840 -0.891 0.000 0.826 43 L CB -1.347 40.415 42.059 -0.494 0.000 1.064 43 L HN -0.149 nan 8.230 nan 0.000 0.490 44 H N 0.183 119.109 119.070 -0.240 0.000 2.457 44 H HA 0.354 4.910 4.556 -0.001 0.000 0.294 44 H C 0.401 175.597 175.328 -0.221 0.000 1.064 44 H CA 0.471 56.416 56.048 -0.170 0.000 1.330 44 H CB 0.005 29.730 29.762 -0.062 0.000 1.395 44 H HN 0.472 nan 8.280 nan 0.000 0.541 56 A N 1.720 124.605 122.820 0.108 0.000 2.310 56 A HA 0.756 5.075 4.320 -0.001 0.000 0.299 56 A C -0.217 177.477 177.584 0.184 0.000 1.147 56 A CA -0.448 51.694 52.037 0.175 0.000 0.818 56 A CB 0.461 19.605 19.000 0.240 0.000 1.096 56 A HN 0.599 nan 8.150 nan 0.000 0.495 57 L N 3.716 125.066 121.223 0.211 0.000 2.601 57 L HA 0.116 4.455 4.340 -0.001 0.000 0.277 57 L C -1.628 175.350 176.870 0.181 0.000 1.219 57 L CA -0.885 54.071 54.840 0.193 0.000 0.915 57 L CB 0.027 42.205 42.059 0.199 0.000 1.160 57 L HN 0.546 nan 8.230 nan 0.000 0.494 58 P HA 0.100 nan 4.420 nan 0.000 0.274 58 P C -0.966 176.383 177.300 0.081 0.000 1.237 58 P CA -0.572 62.602 63.100 0.123 0.000 0.793 58 P CB 1.499 33.249 31.700 0.083 0.000 0.977 59 L N 3.213 124.447 121.223 0.017 0.000 2.298 59 L HA 0.444 4.783 4.340 -0.001 0.000 0.284 59 L C -0.325 176.463 176.870 -0.137 0.000 1.013 59 L CA -0.336 54.467 54.840 -0.062 0.000 0.824 59 L CB 0.164 42.168 42.059 -0.092 0.000 1.221 59 L HN 0.466 nan 8.230 nan 0.000 0.418 60 N N 4.551 123.126 118.700 -0.208 0.000 2.577 60 N HA 0.534 5.273 4.740 -0.001 0.000 0.285 60 N C -1.252 174.069 175.510 -0.314 0.000 1.309 60 N CA -0.798 52.091 53.050 -0.267 0.000 0.798 60 N CB 1.008 39.314 38.487 -0.302 0.000 1.463 60 N HN 0.261 nan 8.380 nan 0.000 0.518 61 I N 0.875 121.272 120.570 -0.288 0.000 2.312 61 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 61 I C 0.197 176.231 176.117 -0.138 0.000 1.031 61 I CA -0.124 61.015 61.300 -0.268 0.000 1.293 61 I CB -0.709 37.136 38.000 -0.259 0.000 1.403 61 I HN 0.768 nan 8.210 nan 0.000 0.484 62 N N 5.977 124.607 118.700 -0.117 0.000 2.710 62 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 62 N C 0.332 175.859 175.510 0.029 0.000 1.059 62 N CA 0.777 53.816 53.050 -0.019 0.000 0.720 62 N CB -0.806 37.760 38.487 0.131 0.000 0.983 62 N HN 0.735 nan 8.380 nan 0.000 0.544 63 H N -3.950 115.084 119.070 -0.060 0.000 3.415 63 H HA -0.193 4.362 4.556 -0.001 0.000 0.213 63 H C -0.128 175.118 175.328 -0.135 0.000 1.091 63 H CA 1.307 57.300 56.048 -0.092 0.000 1.182 63 H CB -1.237 28.593 29.762 0.114 0.000 1.160 63 H HN 0.486 nan 8.280 nan 0.000 0.319 64 D N 2.451 122.814 120.400 -0.061 0.000 2.352 64 D HA 0.018 4.657 4.640 -0.001 0.000 0.245 64 D C 1.231 177.454 176.300 -0.129 0.000 1.224 64 D CA 0.078 54.044 54.000 -0.058 0.000 0.879 64 D CB 0.445 41.221 40.800 -0.041 0.000 1.057 64 D HN 0.358 nan 8.370 nan 0.000 0.491 65 D N 1.523 121.867 120.400 -0.093 0.000 2.354 65 D HA -0.181 4.459 4.640 -0.001 0.000 0.216 65 D C 1.048 177.289 176.300 -0.098 0.000 0.970 65 D CA 0.728 54.674 54.000 -0.089 0.000 0.905 65 D CB -0.260 40.529 40.800 -0.018 0.000 0.903 65 D HN 0.428 nan 8.370 nan 0.000 0.508 66 T N -3.273 111.207 114.554 -0.123 0.000 3.145 66 T HA 0.527 4.876 4.350 -0.001 0.000 0.255 66 T C 0.900 175.417 174.700 -0.306 0.000 1.039 66 T CA -0.179 61.820 62.100 -0.169 0.000 0.928 66 T CB 0.455 69.231 68.868 -0.153 0.000 1.029 66 T HN 0.202 nan 8.240 nan 0.000 0.554 67 A N 0.981 123.649 122.820 -0.253 0.000 2.956 67 A HA 0.632 4.951 4.320 -0.001 0.000 0.294 67 A C 0.106 177.658 177.584 -0.054 0.000 0.993 67 A CA -0.549 51.325 52.037 -0.273 0.000 1.032 67 A CB 0.072 18.984 19.000 -0.146 0.000 1.129 67 A HN 0.479 nan 8.150 nan 0.000 0.505 68 V N 1.585 121.478 119.914 -0.035 0.000 2.455 68 V HA 0.349 4.468 4.120 -0.001 0.000 0.273 68 V C 0.944 177.078 176.094 0.066 0.000 1.045 68 V CA 0.612 62.899 62.300 -0.022 0.000 0.976 68 V CB 1.303 33.116 31.823 -0.018 0.000 0.993 68 V HN 0.885 nan 8.190 nan 0.000 0.475 69 V N 4.417 124.272 119.914 -0.099 0.000 3.578 69 V HA 0.851 4.970 4.120 -0.001 0.000 0.290 69 V C 0.711 176.746 176.094 -0.100 0.000 1.376 69 V CA 0.946 63.117 62.300 -0.216 0.000 1.083 69 V CB -0.547 30.813 31.823 -0.771 0.000 0.911 69 V HN 1.384 nan 8.190 nan 0.000 0.433 70 G N 0.165 108.944 108.800 -0.034 0.000 2.455 70 G HA2 0.392 4.352 3.960 -0.001 0.000 0.223 70 G HA3 0.392 4.352 3.960 -0.001 0.000 0.223 70 G C -1.102 173.864 174.900 0.111 0.000 1.226 70 G CA -0.058 45.066 45.100 0.039 0.000 0.948 70 G HN 1.194 nan 8.290 nan 0.000 0.478 71 H N -1.534 117.517 119.070 -0.031 0.000 3.017 71 H HA 0.653 5.208 4.556 -0.001 0.000 0.346 71 H C -1.306 174.025 175.328 0.005 0.000 1.286 71 H CA -0.598 55.450 56.048 0.000 0.000 1.120 71 H CB 1.055 30.831 29.762 0.024 0.000 1.860 71 H HN 0.649 nan 8.280 nan 0.000 0.542 72 V N 1.431 121.325 119.914 -0.033 0.000 2.555 72 V HA 0.319 4.438 4.120 -0.001 0.000 0.286 72 V C 1.331 177.422 176.094 -0.005 0.000 1.044 72 V CA 0.527 62.788 62.300 -0.066 0.000 1.026 72 V CB 0.621 32.466 31.823 0.037 0.000 0.981 72 V HN 0.981 nan 8.190 nan 0.000 0.480 73 A N 3.629 126.416 122.820 -0.056 0.000 2.115 73 A HA 0.783 5.103 4.320 -0.001 0.000 0.211 73 A C 0.888 178.639 177.584 0.278 0.000 1.169 73 A CA 0.856 52.974 52.037 0.136 0.000 0.787 73 A CB 0.189 19.224 19.000 0.058 0.000 0.858 73 A HN 1.250 nan 8.150 nan 0.000 0.474 77 S N 2.888 118.347 115.700 -0.402 0.000 2.474 77 S HA 0.743 5.212 4.470 -0.001 0.000 0.276 77 S C -0.110 174.357 174.600 -0.221 0.000 1.227 77 S CA 0.297 58.386 58.200 -0.185 0.000 1.050 77 S CB -0.035 63.095 63.200 -0.117 0.000 0.939 77 S HN 0.891 nan 8.310 nan 0.000 0.490 78 V N 3.852 123.795 119.914 0.048 0.000 3.119 78 V HA 0.635 4.755 4.120 -0.001 0.000 0.311 78 V C 1.489 177.699 176.094 0.193 0.000 1.259 78 V CA -0.975 61.367 62.300 0.070 0.000 1.067 78 V CB 0.993 32.842 31.823 0.043 0.000 1.123 78 V HN 0.851 nan 8.190 nan 0.000 0.463 79 R N 0.030 120.616 120.500 0.143 0.000 2.133 79 R HA -0.237 4.102 4.340 -0.001 0.000 0.245 79 R C 1.409 177.829 176.300 0.201 0.000 1.137 79 R CA 3.142 59.327 56.100 0.142 0.000 0.947 79 R CB -0.425 29.929 30.300 0.089 0.000 0.865 79 R HN 0.960 nan 8.270 nan 0.000 0.437 80 D N -1.603 118.912 120.400 0.193 0.000 2.367 80 D HA 0.226 4.866 4.640 -0.001 0.000 0.207 80 D C 0.451 176.748 176.300 -0.004 0.000 1.034 80 D CA 0.823 54.868 54.000 0.076 0.000 0.861 80 D CB 1.192 41.911 40.800 -0.135 0.000 0.943 80 D HN 0.494 nan 8.370 nan 0.000 0.515 81 G N -0.128 108.760 108.800 0.148 0.000 2.335 81 G HA2 0.290 4.249 3.960 -0.001 0.000 0.291 81 G HA3 0.290 4.249 3.960 -0.001 0.000 0.291 81 G C -2.092 172.785 174.900 -0.038 0.000 1.261 81 G CA -0.990 43.916 45.100 -0.323 0.000 0.871 81 G HN 0.036 nan 8.290 nan 0.000 0.491 82 L N 1.296 122.455 121.223 -0.107 0.000 2.287 82 L HA 0.745 5.085 4.340 -0.001 0.000 0.280 82 L C -0.786 176.016 176.870 -0.112 0.000 1.055 82 L CA -1.069 53.751 54.840 -0.034 0.000 0.863 82 L CB 0.029 42.050 42.059 -0.065 0.000 1.245 82 L HN 0.423 nan 8.230 nan 0.000 0.432 83 F N 5.313 125.032 119.950 -0.384 0.000 2.384 83 F HA 0.526 5.052 4.527 -0.001 0.000 0.338 83 F C 0.205 175.774 175.800 -0.385 0.000 1.103 83 F CA -0.008 57.583 58.000 -0.682 0.000 1.157 83 F CB 0.907 39.357 39.000 -0.916 0.000 1.167 83 F HN 0.664 nan 8.300 nan 0.000 0.529 84 C N 8.025 126.741 119.300 -0.973 0.000 2.802 84 C HA 0.797 5.256 4.460 -0.001 0.000 0.307 84 C C -2.082 172.566 174.990 -0.570 0.000 1.222 84 C CA -0.804 57.901 59.018 -0.522 0.000 1.580 84 C CB 1.269 28.775 27.740 -0.391 0.000 2.119 84 C HN 0.815 nan 8.230 nan 0.000 0.479 85 L N 4.331 125.443 121.223 -0.185 0.000 2.439 85 L HA 0.786 5.126 4.340 -0.001 0.000 0.270 85 L C 0.103 176.914 176.870 -0.099 0.000 0.972 85 L CA 0.447 55.235 54.840 -0.087 0.000 0.836 85 L CB 1.034 43.175 42.059 0.137 0.000 1.255 85 L HN 1.182 nan 8.230 nan 0.000 0.404 86 G N 2.522 111.236 108.800 -0.143 0.000 2.714 86 G HA2 0.613 4.573 3.960 -0.001 0.000 0.292 86 G HA3 0.613 4.573 3.960 -0.001 0.000 0.292 86 G C -1.648 173.122 174.900 -0.216 0.000 1.308 86 G CA -0.434 44.547 45.100 -0.199 0.000 0.964 86 G HN 0.625 nan 8.290 nan 0.000 0.484 87 C N 0.676 119.767 119.300 -0.348 0.000 2.397 87 C HA 0.596 5.055 4.460 -0.001 0.000 0.325 87 C C -0.269 174.559 174.990 -0.270 0.000 1.201 87 C CA -0.479 58.298 59.018 -0.400 0.000 1.377 87 C CB 0.329 27.762 27.740 -0.511 0.000 2.038 87 C HN 0.554 nan 8.230 nan 0.000 0.457 88 V N 6.901 126.698 119.914 -0.195 0.000 2.405 88 V HA 0.274 4.393 4.120 -0.001 0.000 0.264 88 V C 1.343 177.383 176.094 -0.089 0.000 1.048 88 V CA 0.711 62.962 62.300 -0.081 0.000 0.966 88 V CB 0.671 32.521 31.823 0.046 0.000 1.015 88 V HN 1.040 nan 8.190 nan 0.000 0.477 89 T N -0.033 114.494 114.554 -0.045 0.000 2.978 89 T HA 0.052 4.401 4.350 -0.001 0.000 0.248 89 T C 1.174 175.879 174.700 0.009 0.000 1.018 89 T CA 0.533 62.618 62.100 -0.025 0.000 1.026 89 T CB 0.154 69.031 68.868 0.015 0.000 1.032 89 T HN 0.546 nan 8.240 nan 0.000 0.485 90 S N 3.652 119.373 115.700 0.035 0.000 2.811 90 S HA 0.094 4.563 4.470 -0.001 0.000 0.325 90 S C -1.505 173.112 174.600 0.028 0.000 1.224 90 S CA -0.934 57.299 58.200 0.055 0.000 1.125 90 S CB 0.538 63.789 63.200 0.085 0.000 0.867 90 S HN 0.159 nan 8.310 nan 0.000 0.512 91 P HA -0.047 nan 4.420 nan 0.000 0.220 91 P C 1.420 178.700 177.300 -0.033 0.000 1.148 91 P CA 0.677 63.767 63.100 -0.017 0.000 0.803 91 P CB 0.116 31.814 31.700 -0.004 0.000 0.782 92 R N -1.207 119.300 120.500 0.012 0.000 2.062 92 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 92 R C 2.117 178.361 176.300 -0.093 0.000 1.128 92 R CA 1.159 57.275 56.100 0.026 0.000 0.960 92 R CB -0.938 29.462 30.300 0.168 0.000 0.855 92 R HN 0.043 nan 8.270 nan 0.000 0.432 93 F N 0.993 120.703 119.950 -0.400 0.000 2.075 93 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 93 F C 1.658 177.223 175.800 -0.391 0.000 1.113 93 F CA 1.200 58.751 58.000 -0.749 0.000 1.218 93 F CB -0.423 37.978 39.000 -0.998 0.000 0.984 93 F HN 0.014 nan 8.300 nan 0.000 0.472 94 L N 0.735 121.709 121.223 -0.415 0.000 2.079 94 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 94 L C 2.419 179.070 176.870 -0.364 0.000 1.081 94 L CA 1.977 56.574 54.840 -0.405 0.000 0.752 94 L CB -1.667 40.279 42.059 -0.188 0.000 0.896 94 L HN 0.290 nan 8.230 nan 0.000 0.433 95 E N 0.125 120.163 120.200 -0.269 0.000 2.047 95 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 95 E C 2.245 178.686 176.600 -0.265 0.000 0.987 95 E CA 1.316 57.588 56.400 -0.214 0.000 0.799 95 E CB -0.293 29.329 29.700 -0.130 0.000 0.752 95 E HN 0.463 nan 8.360 nan 0.000 0.449 96 I N -0.188 120.204 120.570 -0.297 0.000 2.163 96 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 96 I C 2.276 178.141 176.117 -0.420 0.000 1.085 96 I CA 0.985 62.110 61.300 -0.291 0.000 1.347 96 I CB -0.255 37.612 38.000 -0.221 0.000 1.044 96 I HN 0.056 nan 8.210 nan 0.000 0.408 97 V N 0.652 120.215 119.914 -0.585 0.000 2.407 97 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 97 V C 2.622 178.347 176.094 -0.614 0.000 1.055 97 V CA 1.813 63.719 62.300 -0.655 0.000 1.049 97 V CB -0.773 30.651 31.823 -0.665 0.000 0.662 97 V HN 0.411 nan 8.190 nan 0.000 0.455 98 R N 0.078 120.320 120.500 -0.430 0.000 2.075 98 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 98 R C 2.533 178.637 176.300 -0.327 0.000 1.126 98 R CA 1.562 57.464 56.100 -0.329 0.000 0.963 98 R CB -0.143 30.014 30.300 -0.238 0.000 0.858 98 R HN 0.432 nan 8.270 nan 0.000 0.435 99 R N -0.359 119.955 120.500 -0.310 0.000 2.115 99 R HA -0.036 4.303 4.340 -0.001 0.000 0.230 99 R C 2.218 178.326 176.300 -0.319 0.000 1.111 99 R CA 1.191 57.135 56.100 -0.260 0.000 0.976 99 R CB -0.158 30.021 30.300 -0.202 0.000 0.870 99 R HN 0.232 nan 8.270 nan 0.000 0.445 100 A N 0.941 123.468 122.820 -0.489 0.000 1.929 100 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 100 A C 2.172 179.348 177.584 -0.681 0.000 1.176 100 A CA 1.492 53.169 52.037 -0.600 0.000 0.628 100 A CB -0.428 18.038 19.000 -0.890 0.000 0.816 100 A HN 0.391 nan 8.150 nan 0.000 0.444 101 S N 1.185 116.395 115.700 -0.818 0.000 2.419 101 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 101 S C 1.486 175.967 174.600 -0.198 0.000 1.016 101 S CA 1.338 59.258 58.200 -0.467 0.000 0.974 101 S CB -0.578 62.413 63.200 -0.348 0.000 0.786 101 S HN 0.772 nan 8.310 nan 0.000 0.492 102 E N 0.271 120.352 120.200 -0.199 0.000 2.502 102 E HA 0.084 4.433 4.350 -0.001 0.000 0.194 102 E C 0.671 177.219 176.600 -0.087 0.000 1.062 102 E CA 0.133 56.462 56.400 -0.118 0.000 0.867 102 E CB -0.050 29.582 29.700 -0.113 0.000 0.888 102 E HN 0.327 nan 8.360 nan 0.000 0.510 103 K N 1.056 121.399 120.400 -0.095 0.000 2.399 103 K HA 0.196 4.515 4.320 -0.001 0.000 0.204 103 K C 0.090 176.682 176.600 -0.014 0.000 1.023 103 K CA -0.061 56.194 56.287 -0.054 0.000 1.127 103 K CB 1.172 33.634 32.500 -0.064 0.000 0.856 103 K HN -0.034 nan 8.250 nan 0.000 0.514 104 S N 0.855 116.558 115.700 0.004 0.000 2.462 104 S HA 0.204 4.674 4.470 -0.001 0.000 0.294 104 S C 0.902 175.522 174.600 0.034 0.000 1.144 104 S CA -0.446 57.787 58.200 0.056 0.000 1.088 104 S CB 1.436 64.725 63.200 0.148 0.000 1.009 104 S HN 0.129 nan 8.310 nan 0.000 0.484 105 E N 2.737 122.954 120.200 0.028 0.000 2.158 105 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 105 E C 1.632 178.245 176.600 0.022 0.000 0.982 105 E CA 0.508 56.918 56.400 0.018 0.000 0.823 105 E CB 0.029 29.736 29.700 0.013 0.000 0.766 105 E HN 0.714 nan 8.360 nan 0.000 0.468 106 L N 0.563 121.803 121.223 0.028 0.000 2.017 106 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 106 L C 2.244 179.137 176.870 0.038 0.000 1.073 106 L CA 1.331 56.186 54.840 0.026 0.000 0.745 106 L CB -0.437 41.632 42.059 0.016 0.000 0.894 106 L HN -0.093 nan 8.230 nan 0.000 0.432 107 V N -0.914 119.032 119.914 0.053 0.000 2.343 107 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 107 V C 2.543 178.656 176.094 0.032 0.000 1.051 107 V CA 1.897 64.229 62.300 0.053 0.000 1.036 107 V CB -0.750 31.114 31.823 0.068 0.000 0.654 107 V HN 0.502 nan 8.190 nan 0.000 0.451 108 S N -0.708 115.005 115.700 0.021 0.000 2.442 108 S HA -0.149 4.321 4.470 -0.001 0.000 0.236 108 S C 1.999 176.609 174.600 0.016 0.000 1.007 108 S CA 1.066 59.273 58.200 0.011 0.000 0.965 108 S CB -0.320 62.883 63.200 0.004 0.000 0.773 108 S HN 0.531 nan 8.310 nan 0.000 0.504 109 R N 0.748 121.261 120.500 0.022 0.000 2.235 109 R HA 0.133 4.472 4.340 -0.001 0.000 0.213 109 R C 1.314 177.633 176.300 0.031 0.000 1.059 109 R CA 0.457 56.570 56.100 0.023 0.000 0.997 109 R CB -0.347 29.966 30.300 0.022 0.000 0.884 109 R HN 0.435 nan 8.270 nan 0.000 0.462 110 G N 1.331 110.157 108.800 0.043 0.000 2.860 110 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.553 110 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.553 110 G C -2.519 172.431 174.900 0.084 0.000 1.439 110 G CA -0.703 44.434 45.100 0.062 0.000 0.879 110 G HN 0.086 nan 8.290 nan 0.000 0.545 111 P HA 0.521 nan 4.420 nan 0.000 0.293 111 P C 0.552 177.876 177.300 0.040 0.000 1.304 111 P CA 0.167 63.335 63.100 0.114 0.000 0.767 111 P CB 0.533 32.347 31.700 0.191 0.000 1.247 112 V N -2.631 117.281 119.914 -0.002 0.000 2.555 112 V HA 0.123 4.243 4.120 -0.001 0.000 0.286 112 V C 1.919 178.004 176.094 -0.015 0.000 1.044 112 V CA 0.378 62.672 62.300 -0.010 0.000 1.026 112 V CB -0.480 31.332 31.823 -0.019 0.000 0.981 112 V HN 0.854 nan 8.190 nan 0.000 0.480 113 S N 5.162 120.860 115.700 -0.004 0.000 2.337 113 S HA -0.272 4.197 4.470 -0.001 0.000 0.399 113 S C 0.122 174.718 174.600 -0.006 0.000 1.134 113 S CA 3.124 61.323 58.200 -0.003 0.000 2.090 113 S CB -1.758 61.441 63.200 -0.002 0.000 1.665 113 S HN 0.985 nan 8.310 nan 0.000 0.502 114 P HA 0.025 nan 4.420 nan 0.000 0.216 114 P C 0.418 177.704 177.300 -0.024 0.000 1.150 114 P CA 0.786 63.878 63.100 -0.012 0.000 0.843 114 P CB -0.196 31.500 31.700 -0.006 0.000 0.787 115 L N -0.127 121.068 121.223 -0.046 0.000 2.485 115 L HA 0.012 4.352 4.340 -0.001 0.000 0.275 115 L C 1.054 177.929 176.870 0.008 0.000 1.207 115 L CA 0.138 54.932 54.840 -0.077 0.000 0.855 115 L CB -0.078 41.843 42.059 -0.230 0.000 1.114 115 L HN 0.093 nan 8.230 nan 0.000 0.485 116 Q N 3.291 123.120 119.800 0.048 0.000 2.259 116 Q HA 0.302 4.641 4.340 -0.001 0.000 0.246 116 Q C -2.260 173.819 176.000 0.132 0.000 0.920 116 Q CA -1.840 54.001 55.803 0.062 0.000 0.895 116 Q CB 1.530 30.277 28.738 0.016 0.000 1.220 116 Q HN 0.295 nan 8.270 nan 0.000 0.439 117 P HA -0.022 nan 4.420 nan 0.000 0.267 117 P C -1.206 176.087 177.300 -0.011 0.000 1.209 117 P CA 0.456 63.592 63.100 0.059 0.000 0.763 117 P CB 0.435 32.148 31.700 0.021 0.000 0.816 118 D N 3.130 123.475 120.400 -0.092 0.000 2.363 118 D HA 0.087 4.726 4.640 -0.001 0.000 0.258 118 D C 0.746 176.918 176.300 -0.214 0.000 1.259 118 D CA -0.395 53.471 54.000 -0.224 0.000 0.921 118 D CB 0.559 41.078 40.800 -0.469 0.000 1.201 118 D HN 0.057 nan 8.370 nan 0.000 0.524 119 K N 0.521 120.845 120.400 -0.128 0.000 2.089 119 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 119 K C 1.780 178.318 176.600 -0.103 0.000 1.048 119 K CA 1.198 57.426 56.287 -0.098 0.000 0.926 119 K CB 0.249 32.691 32.500 -0.095 0.000 0.714 119 K HN 0.217 nan 8.250 nan 0.000 0.448 120 V N 0.871 120.696 119.914 -0.147 0.000 2.270 120 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 120 V C 2.287 178.296 176.094 -0.142 0.000 1.043 120 V CA 1.464 63.677 62.300 -0.145 0.000 1.014 120 V CB -0.252 31.468 31.823 -0.173 0.000 0.645 120 V HN 0.098 nan 8.190 nan 0.000 0.447 121 V N -0.090 119.688 119.914 -0.228 0.000 2.343 121 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 121 V C 2.408 178.364 176.094 -0.230 0.000 1.051 121 V CA 2.164 64.297 62.300 -0.277 0.000 1.036 121 V CB -0.615 30.923 31.823 -0.474 0.000 0.654 121 V HN 0.640 nan 8.190 nan 0.000 0.451 122 E N -0.858 119.219 120.200 -0.205 0.000 2.072 122 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 122 E C 2.041 178.638 176.600 -0.005 0.000 0.985 122 E CA 1.381 57.758 56.400 -0.037 0.000 0.801 122 E CB -0.221 29.487 29.700 0.014 0.000 0.750 122 E HN 0.605 nan 8.360 nan 0.000 0.452 123 F N 1.540 121.404 119.950 -0.143 0.000 2.102 123 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 123 F C 1.934 177.648 175.800 -0.144 0.000 1.105 123 F CA 1.317 59.238 58.000 -0.132 0.000 1.239 123 F CB -0.146 38.767 39.000 -0.145 0.000 0.991 123 F HN -0.084 nan 8.300 nan 0.000 0.474 124 L N -0.704 120.443 121.223 -0.127 0.000 2.079 124 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 124 L C 2.502 179.132 176.870 -0.399 0.000 1.081 124 L CA 1.487 56.130 54.840 -0.328 0.000 0.752 124 L CB -0.903 40.698 42.059 -0.763 0.000 0.896 124 L HN 0.085 nan 8.230 nan 0.000 0.433 125 S N -0.126 115.425 115.700 -0.249 0.000 2.368 125 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 125 S C 1.995 176.593 174.600 -0.003 0.000 1.030 125 S CA 1.200 59.440 58.200 0.067 0.000 0.999 125 S CB -0.553 62.751 63.200 0.173 0.000 0.844 125 S HN 0.618 nan 8.310 nan 0.000 0.459 126 G N 1.409 110.120 108.800 -0.148 0.000 2.434 126 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.214 126 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.214 126 G C 1.552 176.258 174.900 -0.324 0.000 1.202 126 G CA 1.069 46.043 45.100 -0.210 0.000 0.788 126 G HN 0.563 nan 8.290 nan 0.000 0.539 127 S N -0.266 115.074 115.700 -0.600 0.000 2.414 127 S HA 0.042 4.511 4.470 -0.001 0.000 0.227 127 S C 0.465 174.548 174.600 -0.862 0.000 1.022 127 S CA 0.577 58.260 58.200 -0.863 0.000 0.958 127 S CB -0.153 62.199 63.200 -1.413 0.000 0.797 127 S HN 0.422 nan 8.310 nan 0.000 0.493 128 Y N 0.548 120.828 120.300 -0.034 0.000 2.553 128 Y HA 0.641 5.191 4.550 -0.001 0.000 0.369 128 Y C 1.034 177.053 175.900 0.200 0.000 0.964 128 Y CA -1.039 57.117 58.100 0.093 0.000 1.156 128 Y CB -0.307 38.239 38.460 0.143 0.000 1.218 128 Y HN 0.166 nan 8.280 nan 0.000 0.630 129 A N 0.259 123.182 122.820 0.170 0.000 2.209 129 A HA 0.319 4.639 4.320 -0.001 0.000 0.212 129 A C 1.359 179.034 177.584 0.152 0.000 1.158 129 A CA 1.005 53.151 52.037 0.181 0.000 0.742 129 A CB -0.338 18.717 19.000 0.092 0.000 0.790 129 A HN 0.593 nan 8.150 nan 0.000 0.472 130 G N -1.384 107.502 108.800 0.144 0.000 2.537 130 G HA2 0.547 4.506 3.960 -0.001 0.000 0.308 130 G HA3 0.547 4.506 3.960 -0.001 0.000 0.308 130 G C -1.277 173.666 174.900 0.071 0.000 1.237 130 G CA -0.435 44.724 45.100 0.097 0.000 0.968 130 G HN 0.006 nan 8.290 nan 0.000 0.481 131 L N 0.270 121.506 121.223 0.022 0.000 2.342 131 L HA 0.811 5.150 4.340 -0.001 0.000 0.271 131 L C 0.113 176.979 176.870 -0.008 0.000 1.008 131 L CA -1.074 53.749 54.840 -0.029 0.000 0.818 131 L CB 1.885 43.887 42.059 -0.095 0.000 1.296 131 L HN 0.517 nan 8.230 nan 0.000 0.427 132 S N 2.532 118.220 115.700 -0.019 0.000 2.750 132 S HA 0.466 4.936 4.470 -0.001 0.000 0.276 132 S C -1.316 173.312 174.600 0.046 0.000 1.165 132 S CA -0.479 57.749 58.200 0.048 0.000 1.047 132 S CB 0.623 63.932 63.200 0.181 0.000 1.056 132 S HN 0.436 nan 8.310 nan 0.000 0.481 133 L N 5.994 127.201 121.223 -0.026 0.000 2.361 133 L HA 0.501 4.840 4.340 -0.001 0.000 0.278 133 L C 0.342 177.193 176.870 -0.032 0.000 1.113 133 L CA 0.312 55.078 54.840 -0.123 0.000 0.849 133 L CB 0.968 42.817 42.059 -0.351 0.000 1.155 133 L HN 0.707 nan 8.230 nan 0.000 0.452 134 S N 3.429 119.108 115.700 -0.036 0.000 2.448 134 S HA 0.648 5.117 4.470 -0.001 0.000 0.279 134 S C 0.057 174.709 174.600 0.087 0.000 1.195 134 S CA -0.359 57.823 58.200 -0.030 0.000 1.051 134 S CB 0.869 63.875 63.200 -0.325 0.000 0.948 134 S HN 0.800 nan 8.310 nan 0.000 0.493 154 P HA 0.381 nan 4.420 nan 0.000 0.233 154 P C -0.583 176.046 177.300 -1.118 0.000 1.167 154 P CA 0.543 63.025 63.100 -1.031 0.000 0.770 154 P CB -0.012 30.804 31.700 -1.472 0.000 0.837 155 F N -1.462 118.311 119.950 -0.295 0.000 2.578 155 F HA 0.343 4.870 4.527 -0.001 0.000 0.311 155 F C 1.264 176.956 175.800 -0.179 0.000 1.094 155 F CA -1.187 56.693 58.000 -0.200 0.000 0.923 155 F CB 1.708 40.624 39.000 -0.139 0.000 1.230 155 F HN -0.428 nan 8.300 nan 0.000 0.450 156 K N 0.892 121.259 120.400 -0.055 0.000 2.137 156 K HA 0.116 4.435 4.320 -0.001 0.000 0.202 156 K C 0.058 176.658 176.600 -0.001 0.000 1.052 156 K CA 1.011 57.245 56.287 -0.089 0.000 0.961 156 K CB 0.114 32.520 32.500 -0.157 0.000 0.741 156 K HN 0.818 nan 8.250 nan 0.000 0.452 157 H N -3.089 116.053 119.070 0.120 0.000 2.838 157 H HA 0.276 4.832 4.556 -0.001 0.000 0.269 157 H C -1.567 173.779 175.328 0.031 0.000 1.463 157 H CA -1.040 55.052 56.048 0.073 0.000 1.141 157 H CB 0.595 30.382 29.762 0.041 0.000 1.821 157 H HN -0.227 nan 8.280 nan 0.000 0.544 158 V N 0.497 120.546 119.914 0.225 0.000 2.555 158 V HA 0.679 4.798 4.120 -0.001 0.000 0.302 158 V C 0.081 176.207 176.094 0.053 0.000 1.038 158 V CA -0.196 62.155 62.300 0.084 0.000 0.887 158 V CB 1.142 32.948 31.823 -0.028 0.000 0.991 158 V HN 0.950 nan 8.190 nan 0.000 0.434 159 A N 5.335 128.122 122.820 -0.056 0.000 2.337 159 A HA 0.867 5.187 4.320 -0.001 0.000 0.329 159 A C -0.857 176.624 177.584 -0.172 0.000 1.146 159 A CA -0.625 51.257 52.037 -0.258 0.000 0.800 159 A CB 0.922 19.472 19.000 -0.750 0.000 1.220 159 A HN 0.793 nan 8.150 nan 0.000 0.472 160 L N 1.948 123.080 121.223 -0.153 0.000 2.276 160 L HA 0.483 4.823 4.340 -0.001 0.000 0.286 160 L C -0.381 176.537 176.870 0.081 0.000 1.061 160 L CA -0.446 54.382 54.840 -0.019 0.000 0.807 160 L CB 0.604 42.618 42.059 -0.074 0.000 1.177 160 L HN 0.908 nan 8.230 nan 0.000 0.429 161 C N -0.471 118.942 119.300 0.189 0.000 3.259 161 C HA 0.417 4.876 4.460 -0.001 0.000 0.328 161 C C 1.643 176.760 174.990 0.212 0.000 1.425 161 C CA -0.421 58.735 59.018 0.230 0.000 1.465 161 C CB 1.405 29.231 27.740 0.143 0.000 1.890 161 C HN 0.842 nan 8.230 nan 0.000 0.450 162 S N 0.110 115.884 115.700 0.123 0.000 2.402 162 S HA 0.121 4.590 4.470 -0.001 0.000 0.229 162 S C 0.418 175.049 174.600 0.050 0.000 1.021 162 S CA 1.263 59.479 58.200 0.027 0.000 0.974 162 S CB -0.779 62.415 63.200 -0.010 0.000 0.800 162 S HN 1.394 nan 8.310 nan 0.000 0.484 163 V N -1.310 118.648 119.914 0.075 0.000 3.077 163 V HA 0.787 4.907 4.120 -0.001 0.000 0.299 163 V C -0.003 176.143 176.094 0.086 0.000 1.276 163 V CA -0.761 61.583 62.300 0.072 0.000 0.993 163 V CB 1.146 33.003 31.823 0.056 0.000 1.076 163 V HN 0.302 nan 8.190 nan 0.000 0.434 164 G N 0.637 109.485 108.800 0.081 0.000 2.412 164 G HA2 0.538 4.498 3.960 -0.001 0.000 0.318 164 G HA3 0.538 4.498 3.960 -0.001 0.000 0.318 164 G C 0.201 175.144 174.900 0.072 0.000 1.146 164 G CA -0.656 44.494 45.100 0.083 0.000 0.882 164 G HN 0.840 nan 8.290 nan 0.000 0.501 165 R N -0.097 120.446 120.500 0.072 0.000 2.115 165 R HA 0.022 4.362 4.340 -0.001 0.000 0.230 165 R C 1.171 177.494 176.300 0.038 0.000 1.111 165 R CA 0.600 56.730 56.100 0.050 0.000 0.976 165 R CB 0.015 30.342 30.300 0.045 0.000 0.870 165 R HN 0.430 nan 8.270 nan 0.000 0.445 166 R N 1.094 121.618 120.500 0.040 0.000 2.490 166 R HA 0.132 4.471 4.340 -0.001 0.000 0.280 166 R C -0.066 176.263 176.300 0.048 0.000 1.077 166 R CA -0.411 55.708 56.100 0.032 0.000 1.065 166 R CB 0.703 31.013 30.300 0.017 0.000 1.003 166 R HN 0.008 nan 8.270 nan 0.000 0.470 167 R N 0.508 121.045 120.500 0.061 0.000 2.637 167 R HA 0.131 4.470 4.340 -0.001 0.000 0.269 167 R C 0.942 177.307 176.300 0.107 0.000 1.089 167 R CA 0.544 56.720 56.100 0.126 0.000 1.177 167 R CB 0.515 30.930 30.300 0.191 0.000 1.091 167 R HN 0.985 nan 8.270 nan 0.000 0.540 168 G N 0.099 108.976 108.800 0.127 0.000 2.155 168 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.257 168 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.257 168 G C 0.513 175.460 174.900 0.079 0.000 0.983 168 G CA 0.993 46.114 45.100 0.035 0.000 0.676 168 G HN 0.587 nan 8.290 nan 0.000 0.528 169 T N 0.283 114.890 114.554 0.089 0.000 3.268 169 T HA 0.506 4.856 4.350 -0.001 0.000 0.244 169 T C 0.752 175.503 174.700 0.086 0.000 0.915 169 T CA -0.182 61.964 62.100 0.077 0.000 0.935 169 T CB -0.424 68.470 68.868 0.043 0.000 1.110 169 T HN 0.535 nan 8.240 nan 0.000 0.573 170 L N 2.828 124.132 121.223 0.135 0.000 2.453 170 L HA 0.564 4.903 4.340 -0.001 0.000 0.272 170 L C 0.234 177.179 176.870 0.125 0.000 1.182 170 L CA -0.021 54.902 54.840 0.138 0.000 0.858 170 L CB 0.308 42.463 42.059 0.160 0.000 1.120 170 L HN 0.289 nan 8.230 nan 0.000 0.474 171 A N 5.720 128.578 122.820 0.065 0.000 2.260 171 A HA 0.578 4.897 4.320 -0.001 0.000 0.312 171 A C -0.698 176.831 177.584 -0.091 0.000 1.321 171 A CA -0.531 51.453 52.037 -0.087 0.000 0.928 171 A CB 0.368 19.270 19.000 -0.164 0.000 1.158 171 A HN 0.509 nan 8.150 nan 0.000 0.542 172 V N 4.586 124.477 119.914 -0.038 0.000 2.333 172 V HA 0.267 4.387 4.120 -0.001 0.000 0.274 172 V C -0.742 175.359 176.094 0.012 0.000 1.028 172 V CA -0.174 62.159 62.300 0.054 0.000 0.851 172 V CB -0.010 31.851 31.823 0.064 0.000 1.000 172 V HN 0.778 nan 8.190 nan 0.000 0.456 173 Y N 2.652 123.104 120.300 0.252 0.000 2.403 173 Y HA 0.831 5.381 4.550 -0.001 0.000 0.323 173 Y C 0.863 177.028 175.900 0.443 0.000 1.226 173 Y CA -0.059 58.205 58.100 0.274 0.000 1.235 173 Y CB 2.045 40.623 38.460 0.197 0.000 1.248 173 Y HN 0.734 nan 8.280 nan 0.000 0.489 174 G N 0.704 109.843 108.800 0.566 0.000 2.411 174 G HA2 0.222 4.181 3.960 -0.001 0.000 0.295 174 G HA3 0.222 4.181 3.960 -0.001 0.000 0.295 174 G C -0.460 174.670 174.900 0.383 0.000 1.542 174 G CA -0.953 44.481 45.100 0.557 0.000 0.814 174 G HN 0.358 nan 8.290 nan 0.000 0.557 175 R N -0.376 120.257 120.500 0.221 0.000 2.148 175 R HA 0.063 4.402 4.340 -0.001 0.000 0.223 175 R C 0.043 176.487 176.300 0.240 0.000 1.088 175 R CA 0.787 57.013 56.100 0.211 0.000 0.985 175 R CB -0.010 30.324 30.300 0.058 0.000 0.880 175 R HN 0.558 nan 8.270 nan 0.000 0.451 176 D N -0.286 120.188 120.400 0.123 0.000 2.391 176 D HA 0.232 4.872 4.640 -0.001 0.000 0.245 176 D C -1.999 174.224 176.300 -0.128 0.000 1.069 176 D CA -2.579 51.383 54.000 -0.062 0.000 0.831 176 D CB 2.113 42.934 40.800 0.035 0.000 1.204 176 D HN -0.266 nan 8.370 nan 0.000 0.503 177 P HA -0.157 nan 4.420 nan 0.000 0.216 177 P C 0.934 178.174 177.300 -0.101 0.000 1.153 177 P CA 1.057 63.820 63.100 -0.563 0.000 0.858 177 P CB 0.336 31.295 31.700 -1.235 0.000 0.789 178 E N -1.647 118.564 120.200 0.020 0.000 2.085 178 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 178 E C 1.922 178.616 176.600 0.157 0.000 0.994 178 E CA 1.100 57.591 56.400 0.151 0.000 0.801 178 E CB -1.025 28.767 29.700 0.153 0.000 0.743 178 E HN 0.413 nan 8.360 nan 0.000 0.453 179 W N 2.401 123.709 121.300 0.014 0.000 2.388 179 W HA -0.108 4.552 4.660 -0.001 0.000 0.294 179 W C 1.397 177.953 176.519 0.062 0.000 1.212 179 W CA 1.518 58.883 57.345 0.034 0.000 1.271 179 W CB -0.036 29.446 29.460 0.037 0.000 1.126 179 W HN -0.109 nan 8.180 nan 0.000 0.535 183 R N -0.546 119.735 120.500 -0.365 0.000 2.235 183 R HA 0.216 4.555 4.340 -0.001 0.000 0.213 183 R C -0.492 175.470 176.300 -0.563 0.000 1.059 183 R CA 0.748 56.493 56.100 -0.591 0.000 0.997 183 R CB 0.119 29.918 30.300 -0.836 0.000 0.884 183 R HN 0.048 nan 8.270 nan 0.000 0.462 184 F N 0.254 120.144 119.950 -0.100 0.000 2.334 184 F HA 0.315 4.841 4.527 -0.001 0.000 0.367 184 F C -1.404 174.367 175.800 -0.047 0.000 1.115 184 F CA -2.790 55.199 58.000 -0.017 0.000 1.116 184 F CB 1.599 40.631 39.000 0.052 0.000 1.230 184 F HN -0.116 nan 8.300 nan 0.000 0.484 185 P HA -0.220 nan 4.420 nan 0.000 0.216 185 P C 1.002 178.338 177.300 0.059 0.000 1.153 185 P CA 1.797 64.917 63.100 0.034 0.000 0.858 185 P CB 0.056 31.761 31.700 0.008 0.000 0.789 186 D N -0.397 120.073 120.400 0.117 0.000 2.149 186 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 186 D C 0.580 176.927 176.300 0.078 0.000 1.001 186 D CA 0.743 54.813 54.000 0.118 0.000 0.849 186 D CB -1.309 39.617 40.800 0.210 0.000 0.939 186 D HN 0.136 nan 8.370 nan 0.000 0.449 187 L N 1.268 122.510 121.223 0.032 0.000 2.490 187 L HA 0.156 4.495 4.340 -0.001 0.000 0.274 187 L C 0.913 177.746 176.870 -0.062 0.000 1.201 187 L CA -0.122 54.659 54.840 -0.099 0.000 0.869 187 L CB 0.485 42.378 42.059 -0.277 0.000 1.123 187 L HN 0.274 nan 8.230 nan 0.000 0.484 188 T N -0.400 114.115 114.554 -0.064 0.000 2.944 188 T HA 0.495 4.844 4.350 -0.001 0.000 0.284 188 T C 1.075 175.742 174.700 -0.054 0.000 1.010 188 T CA -0.258 61.817 62.100 -0.042 0.000 1.025 188 T CB 1.830 70.684 68.868 -0.023 0.000 1.079 188 T HN 0.604 nan 8.240 nan 0.000 0.516 189 A N 1.414 124.210 122.820 -0.039 0.000 1.917 189 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 189 A C 2.617 180.172 177.584 -0.048 0.000 1.182 189 A CA 2.275 54.288 52.037 -0.040 0.000 0.633 189 A CB -1.598 17.385 19.000 -0.028 0.000 0.819 189 A HN 1.329 nan 8.150 nan 0.000 0.448 190 A N 0.005 122.802 122.820 -0.039 0.000 1.877 190 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 190 A C 1.790 179.346 177.584 -0.046 0.000 1.186 190 A CA 1.916 53.933 52.037 -0.035 0.000 0.620 190 A CB -0.635 18.355 19.000 -0.016 0.000 0.822 190 A HN 0.495 nan 8.150 nan 0.000 0.443 191 D N -0.371 119.994 120.400 -0.058 0.000 2.104 191 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 191 D C 2.175 178.404 176.300 -0.118 0.000 0.994 191 D CA 1.274 55.220 54.000 -0.090 0.000 0.830 191 D CB -0.422 40.299 40.800 -0.131 0.000 0.959 191 D HN 0.456 nan 8.370 nan 0.000 0.452 192 R N 0.450 120.879 120.500 -0.119 0.000 2.091 192 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 192 R C 1.789 178.003 176.300 -0.144 0.000 1.136 192 R CA 1.338 57.371 56.100 -0.112 0.000 0.959 192 R CB -0.278 29.977 30.300 -0.076 0.000 0.856 192 R HN 0.199 nan 8.270 nan 0.000 0.437 193 D N -0.510 119.814 120.400 -0.127 0.000 2.178 193 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 193 D C 1.872 178.065 176.300 -0.179 0.000 0.974 193 D CA 1.295 55.202 54.000 -0.156 0.000 0.841 193 D CB -0.205 40.532 40.800 -0.104 0.000 0.953 193 D HN 0.348 nan 8.370 nan 0.000 0.478 194 G N 0.246 108.974 108.800 -0.121 0.000 2.421 194 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 194 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 194 G C 1.563 176.382 174.900 -0.136 0.000 1.171 194 G CA 0.385 45.434 45.100 -0.084 0.000 0.775 194 G HN 0.220 nan 8.290 nan 0.000 0.543 195 L N -0.325 120.809 121.223 -0.149 0.000 2.027 195 L HA 0.039 4.379 4.340 -0.001 0.000 0.206 195 L C 2.914 179.435 176.870 -0.580 0.000 1.074 195 L CA 1.164 55.932 54.840 -0.119 0.000 0.745 195 L CB -0.357 41.760 42.059 0.096 0.000 0.898 195 L HN 0.157 nan 8.230 nan 0.000 0.433 196 R N 0.318 120.293 120.500 -0.874 0.000 2.091 196 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 196 R C 2.271 177.899 176.300 -1.119 0.000 1.136 196 R CA 1.527 56.621 56.100 -1.676 0.000 0.959 196 R CB -0.276 29.474 30.300 -0.917 0.000 0.856 196 R HN 0.366 nan 8.270 nan 0.000 0.437 197 A N 0.663 123.138 122.820 -0.574 0.000 1.978 197 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 197 A C 1.949 179.367 177.584 -0.276 0.000 1.170 197 A CA 1.439 53.280 52.037 -0.327 0.000 0.636 197 A CB -0.366 18.513 19.000 -0.201 0.000 0.810 197 A HN 0.531 nan 8.150 nan 0.000 0.448 198 Q N -1.200 118.405 119.800 -0.325 0.000 2.291 198 Q HA -0.138 4.201 4.340 -0.001 0.000 0.205 198 Q C 1.731 177.781 176.000 0.085 0.000 0.970 198 Q CA 1.225 56.968 55.803 -0.100 0.000 0.876 198 Q CB -0.086 28.651 28.738 -0.001 0.000 0.935 198 Q HN 0.992 nan 8.270 nan 0.000 0.455 199 W N 0.417 121.748 121.300 0.052 0.000 2.726 199 W HA 0.132 4.792 4.660 -0.001 0.000 0.285 199 W C 1.949 178.505 176.519 0.062 0.000 1.110 199 W CA -0.162 57.229 57.345 0.076 0.000 1.579 199 W CB -1.157 28.352 29.460 0.081 0.000 1.118 199 W HN 0.044 nan 8.180 nan 0.000 0.556 200 Q N 1.234 121.152 119.800 0.196 0.000 1.891 200 Q HA -0.141 4.198 4.340 -0.001 0.000 0.214 200 Q C 1.550 177.580 176.000 0.049 0.000 0.995 200 Q CA 1.270 57.135 55.803 0.105 0.000 0.866 200 Q CB -1.186 27.556 28.738 0.007 0.000 0.931 200 Q HN 0.229 nan 8.270 nan 0.000 0.422 212 D N 2.657 123.085 120.400 0.046 0.000 2.346 212 D HA 0.250 4.889 4.640 -0.001 0.000 0.260 212 D C -0.679 175.669 176.300 0.080 0.000 1.252 212 D CA -1.167 52.877 54.000 0.073 0.000 0.895 212 D CB 1.999 42.849 40.800 0.084 0.000 1.097 212 D HN 0.172 nan 8.370 nan 0.000 0.489 213 P HA -0.017 nan 4.420 nan 0.000 0.240 213 P C 0.437 177.791 177.300 0.090 0.000 1.190 213 P CA -0.206 62.936 63.100 0.070 0.000 0.781 213 P CB 0.098 31.833 31.700 0.058 0.000 0.931 214 F N 2.654 122.601 119.950 -0.006 0.000 2.462 214 F HA 0.197 4.724 4.527 -0.001 0.000 0.360 214 F C 1.155 176.964 175.800 0.015 0.000 1.134 214 F CA -0.488 57.509 58.000 -0.005 0.000 1.148 214 F CB 0.329 39.350 39.000 0.035 0.000 1.147 214 F HN -0.270 nan 8.300 nan 0.000 0.550 215 R N 3.366 123.630 120.500 -0.393 0.000 2.609 215 R HA 0.171 4.510 4.340 -0.001 0.000 0.326 215 R C 0.372 176.428 176.300 -0.407 0.000 1.090 215 R CA -0.138 55.796 56.100 -0.278 0.000 1.072 215 R CB 0.545 30.752 30.300 -0.154 0.000 1.330 215 R HN 0.522 nan 8.270 nan 0.000 0.572 216 S N 0.390 115.567 115.700 -0.872 0.000 2.721 216 S HA 0.409 4.879 4.470 -0.001 0.000 0.296 216 S C -1.141 173.330 174.600 -0.214 0.000 1.093 216 S CA -0.557 57.282 58.200 -0.603 0.000 0.959 216 S CB 1.061 63.809 63.200 -0.754 0.000 1.301 216 S HN 0.337 nan 8.310 nan 0.000 0.550 217 D N -1.226 119.232 120.400 0.097 0.000 2.768 217 D HA 0.352 4.992 4.640 -0.001 0.000 0.327 217 D C 0.471 176.933 176.300 0.271 0.000 1.302 217 D CA -0.448 53.723 54.000 0.284 0.000 0.897 217 D CB 0.461 41.403 40.800 0.236 0.000 1.420 217 D HN 0.289 nan 8.370 nan 0.000 0.494 218 S N -1.614 114.146 115.700 0.101 0.000 2.370 218 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 218 S C 1.564 176.139 174.600 -0.041 0.000 1.033 218 S CA 1.203 59.378 58.200 -0.042 0.000 1.011 218 S CB -0.706 62.321 63.200 -0.289 0.000 0.852 218 S HN 0.471 nan 8.310 nan 0.000 0.457 219 Y N 1.403 121.769 120.300 0.110 0.000 2.256 219 Y HA -0.058 4.492 4.550 -0.001 0.000 0.288 219 Y C 2.672 178.631 175.900 0.099 0.000 1.155 219 Y CA 0.936 59.087 58.100 0.086 0.000 1.203 219 Y CB -1.113 37.382 38.460 0.059 0.000 0.980 219 Y HN 0.371 nan 8.280 nan 0.000 0.530 220 G N -0.271 108.678 108.800 0.248 0.000 2.394 220 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 220 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 220 G C 1.627 176.655 174.900 0.212 0.000 1.165 220 G CA 0.786 46.002 45.100 0.193 0.000 0.784 220 G HN 0.354 nan 8.290 nan 0.000 0.535 221 L N -0.260 121.117 121.223 0.258 0.000 2.131 221 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 221 L C 2.669 179.672 176.870 0.221 0.000 1.092 221 L CA 0.254 55.278 54.840 0.306 0.000 0.759 221 L CB -0.424 41.861 42.059 0.376 0.000 0.903 221 L HN 0.169 nan 8.230 nan 0.000 0.435 222 L N 0.499 121.823 121.223 0.169 0.000 2.093 222 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 222 L C 2.408 179.356 176.870 0.130 0.000 1.085 222 L CA 1.938 56.858 54.840 0.133 0.000 0.755 222 L CB -1.180 40.946 42.059 0.112 0.000 0.904 222 L HN 0.123 nan 8.230 nan 0.000 0.435 223 G N -0.895 107.989 108.800 0.141 0.000 2.422 223 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 223 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 223 G C 1.552 176.520 174.900 0.115 0.000 1.146 223 G CA 0.623 45.794 45.100 0.117 0.000 0.769 223 G HN 0.388 nan 8.290 nan 0.000 0.547 224 N N 1.034 119.817 118.700 0.138 0.000 2.084 224 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 224 N C 2.747 178.321 175.510 0.106 0.000 1.030 224 N CA 1.676 54.813 53.050 0.144 0.000 0.849 224 N CB -0.324 38.292 38.487 0.216 0.000 1.012 224 N HN 0.404 nan 8.380 nan 0.000 0.423 225 S N 0.061 115.812 115.700 0.086 0.000 2.382 225 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 225 S C 2.193 176.833 174.600 0.065 0.000 1.027 225 S CA 1.110 59.329 58.200 0.032 0.000 0.991 225 S CB -0.820 62.395 63.200 0.025 0.000 0.823 225 S HN 0.122 nan 8.310 nan 0.000 0.469 226 V N 2.417 122.391 119.914 0.101 0.000 2.453 226 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 226 V C 1.932 178.143 176.094 0.196 0.000 1.048 226 V CA 2.234 64.624 62.300 0.150 0.000 1.049 226 V CB -0.790 31.105 31.823 0.119 0.000 0.672 226 V HN 0.355 nan 8.190 nan 0.000 0.457 227 D N 0.960 121.442 120.400 0.137 0.000 2.097 227 D HA -0.018 4.622 4.640 -0.001 0.000 0.195 227 D C 1.353 177.739 176.300 0.143 0.000 0.989 227 D CA 1.259 55.341 54.000 0.137 0.000 0.827 227 D CB -0.599 40.263 40.800 0.104 0.000 0.966 227 D HN 0.575 nan 8.370 nan 0.000 0.456 231 I N 1.532 122.133 120.570 0.051 0.000 2.363 231 I HA 0.099 4.269 4.170 -0.001 0.000 0.292 231 I C 1.634 177.750 176.117 -0.002 0.000 1.075 231 I CA -0.059 61.264 61.300 0.039 0.000 1.333 231 I CB 1.188 39.210 38.000 0.036 0.000 1.415 231 I HN 0.090 nan 8.210 nan 0.000 0.502 232 R N 4.948 125.451 120.500 0.006 0.000 2.103 232 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 232 R C 0.821 177.109 176.300 -0.021 0.000 1.132 232 R CA 1.883 57.975 56.100 -0.014 0.000 0.925 232 R CB -0.001 30.299 30.300 0.000 0.000 0.842 232 R HN 0.493 nan 8.270 nan 0.000 0.430 233 E N 0.520 120.712 120.200 -0.012 0.000 2.434 233 E HA 0.062 4.411 4.350 -0.001 0.000 0.243 233 E C 0.716 177.312 176.600 -0.007 0.000 1.250 233 E CA -0.159 56.232 56.400 -0.014 0.000 1.568 233 E CB 0.393 30.083 29.700 -0.018 0.000 1.435 233 E HN 0.285 nan 8.360 nan 0.000 0.432 234 R N 0.369 120.863 120.500 -0.009 0.000 2.061 234 R HA -0.042 4.298 4.340 -0.001 0.000 0.230 234 R C 2.074 178.377 176.300 0.005 0.000 1.140 234 R CA 1.016 57.115 56.100 -0.001 0.000 0.940 234 R CB -0.003 30.289 30.300 -0.013 0.000 0.839 234 R HN 0.219 nan 8.270 nan 0.000 0.429 235 L N 0.190 121.410 121.223 -0.006 0.000 2.017 235 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 235 L C -0.740 176.142 176.870 0.020 0.000 1.073 235 L CA 1.317 56.159 54.840 0.003 0.000 0.745 235 L CB -1.285 40.769 42.059 -0.009 0.000 0.894 235 L HN 0.207 nan 8.230 nan 0.000 0.432 236 P HA -0.191 nan 4.420 nan 0.000 0.215 236 P C 1.380 178.716 177.300 0.059 0.000 1.157 236 P CA 1.452 64.570 63.100 0.030 0.000 0.874 236 P CB 0.044 31.749 31.700 0.008 0.000 0.790 237 K N -1.065 119.360 120.400 0.042 0.000 2.032 237 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 237 K C 1.910 178.583 176.600 0.123 0.000 1.048 237 K CA 1.151 57.479 56.287 0.068 0.000 0.927 237 K CB -0.799 31.723 32.500 0.037 0.000 0.712 237 K HN 0.017 nan 8.250 nan 0.000 0.441 238 L N 1.302 122.575 121.223 0.084 0.000 2.083 238 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 238 L C 2.123 179.042 176.870 0.082 0.000 1.083 238 L CA 1.613 56.501 54.840 0.081 0.000 0.752 238 L CB -0.728 41.364 42.059 0.054 0.000 0.899 238 L HN 0.143 nan 8.230 nan 0.000 0.433 239 R N -2.079 118.468 120.500 0.079 0.000 2.115 239 R HA -0.214 4.126 4.340 -0.001 0.000 0.230 239 R C 2.214 178.567 176.300 0.088 0.000 1.111 239 R CA 1.377 57.516 56.100 0.066 0.000 0.976 239 R CB -0.459 29.874 30.300 0.056 0.000 0.870 239 R HN 0.341 nan 8.270 nan 0.000 0.445 240 Y N 2.127 122.429 120.300 0.003 0.000 2.200 240 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 240 Y C 1.605 177.507 175.900 0.003 0.000 1.137 240 Y CA 1.576 59.676 58.100 0.000 0.000 1.163 240 Y CB -0.110 38.349 38.460 -0.001 0.000 0.988 240 Y HN -0.035 nan 8.280 nan 0.000 0.518 241 D N 0.436 120.913 120.400 0.129 0.000 2.104 241 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 241 D C 1.994 178.273 176.300 -0.035 0.000 0.994 241 D CA 1.732 55.757 54.000 0.041 0.000 0.830 241 D CB -0.222 40.647 40.800 0.115 0.000 0.959 241 D HN 0.412 nan 8.370 nan 0.000 0.452 242 K N 0.338 120.730 120.400 -0.012 0.000 2.032 242 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 242 K C 2.273 178.826 176.600 -0.079 0.000 1.048 242 K CA 1.097 57.366 56.287 -0.029 0.000 0.927 242 K CB -0.166 32.322 32.500 -0.020 0.000 0.712 242 K HN 0.283 nan 8.250 nan 0.000 0.441 243 Q N 0.639 120.365 119.800 -0.122 0.000 2.084 243 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 243 Q C 2.249 178.129 176.000 -0.200 0.000 0.978 243 Q CA 1.029 56.742 55.803 -0.150 0.000 0.844 243 Q CB -0.207 28.435 28.738 -0.160 0.000 0.898 243 Q HN 0.160 nan 8.270 nan 0.000 0.426 244 L N 0.736 121.765 121.223 -0.324 0.000 2.013 244 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 244 L C 2.004 178.763 176.870 -0.185 0.000 1.073 244 L CA 1.516 56.157 54.840 -0.332 0.000 0.753 244 L CB -0.231 41.551 42.059 -0.461 0.000 0.890 244 L HN 0.234 nan 8.230 nan 0.000 0.432 245 V N -3.060 116.802 119.914 -0.086 0.000 3.514 245 V HA 0.469 4.588 4.120 -0.001 0.000 0.301 245 V C 1.393 177.537 176.094 0.084 0.000 1.346 245 V CA 0.197 62.532 62.300 0.059 0.000 1.156 245 V CB -0.904 31.124 31.823 0.341 0.000 1.029 245 V HN 0.548 nan 8.190 nan 0.000 0.428 246 G N 0.545 109.329 108.800 -0.028 0.000 2.233 246 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.270 246 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.270 246 G C 0.595 175.436 174.900 -0.100 0.000 1.011 246 G CA 0.637 45.705 45.100 -0.053 0.000 0.762 246 G HN 0.770 nan 8.290 nan 0.000 0.511 247 V N 0.920 120.754 119.914 -0.133 0.000 2.913 247 V HA -0.152 3.967 4.120 -0.001 0.000 0.260 247 V C 2.965 178.965 176.094 -0.156 0.000 1.098 247 V CA 2.717 64.878 62.300 -0.231 0.000 1.121 247 V CB -0.629 31.029 31.823 -0.276 0.000 0.714 247 V HN 0.821 nan 8.190 nan 0.000 0.487 248 T N -1.390 113.101 114.554 -0.105 0.000 2.915 248 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 248 T C 1.315 175.969 174.700 -0.077 0.000 1.071 248 T CA 1.104 63.158 62.100 -0.078 0.000 1.132 248 T CB -0.322 68.510 68.868 -0.060 0.000 0.878 248 T HN 0.609 nan 8.240 nan 0.000 0.479 249 E N 0.760 120.908 120.200 -0.086 0.000 2.416 249 E HA 0.144 4.493 4.350 -0.001 0.000 0.189 249 E C 0.162 176.706 176.600 -0.093 0.000 1.091 249 E CA -0.076 56.279 56.400 -0.076 0.000 0.889 249 E CB 0.237 29.898 29.700 -0.066 0.000 1.015 249 E HN 0.245 nan 8.360 nan 0.000 0.479 250 R N 0.328 120.755 120.500 -0.120 0.000 2.799 250 R HA 0.337 4.676 4.340 -0.001 0.000 0.270 250 R C -0.564 175.665 176.300 -0.120 0.000 1.010 250 R CA -0.621 55.392 56.100 -0.144 0.000 0.916 250 R CB 1.135 31.287 30.300 -0.246 0.000 1.228 250 R HN 0.031 nan 8.270 nan 0.000 0.469 251 E N 1.008 121.155 120.200 -0.088 0.000 2.249 251 E HA 0.421 4.770 4.350 -0.001 0.000 0.280 251 E C -0.416 176.163 176.600 -0.036 0.000 1.016 251 E CA -0.186 56.193 56.400 -0.036 0.000 0.830 251 E CB 1.546 31.263 29.700 0.029 0.000 1.081 251 E HN 0.655 nan 8.360 nan 0.000 0.395 252 S N 1.537 117.214 115.700 -0.039 0.000 2.636 252 S HA 0.214 4.684 4.470 -0.001 0.000 0.268 252 S C -0.494 174.086 174.600 -0.034 0.000 1.159 252 S CA -0.746 57.467 58.200 0.021 0.000 0.815 252 S CB 0.120 63.277 63.200 -0.072 0.000 1.130 252 S HN 0.474 nan 8.310 nan 0.000 0.471 253 Y N 0.636 121.106 120.300 0.283 0.000 2.502 253 Y HA 0.301 4.850 4.550 -0.002 0.000 0.295 253 Y C 0.928 176.909 175.900 0.135 0.000 1.193 253 Y CA -0.356 57.858 58.100 0.191 0.000 1.295 253 Y CB -0.280 38.305 38.460 0.210 0.000 1.059 253 Y HN 0.441 nan 8.280 nan 0.000 0.514 254 V N 1.976 122.012 119.914 0.203 0.000 2.617 254 V HA -0.118 4.001 4.120 -0.001 0.000 0.304 254 V C 1.164 177.318 176.094 0.100 0.000 1.040 254 V CA 0.235 62.620 62.300 0.141 0.000 1.149 254 V CB 0.759 32.627 31.823 0.074 0.000 0.914 254 V HN 0.262 nan 8.190 nan 0.000 0.487 255 K N 3.037 123.488 120.400 0.084 0.000 2.379 255 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 255 K C 0.767 177.383 176.600 0.027 0.000 1.031 255 K CA 0.512 56.829 56.287 0.049 0.000 1.037 255 K CB 0.341 32.857 32.500 0.026 0.000 0.824 255 K HN 0.750 nan 8.250 nan 0.000 0.516 256 A N 0.000 122.838 122.820 0.030 0.000 2.254 256 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 256 A CA 0.000 52.049 52.037 0.021 0.000 0.836 256 A CB 0.000 19.017 19.000 0.028 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486