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 1rv9_1_A DATA FIRST_RESID 15 DATA SEQUENCE KNFLTADWPA PANVKTLITT RNGGVSQGAY QSLNLGTHVG DNPEAVRRNR DATA SEQUENCE EIVQQQVGLP VAYLNQIHST VVVNAAEALG GTPDADASVD DTGKVACAVM DATA SEQUENCE TADCLPVLFC DRAGTAVAAA HAGWRGLAGG VLQNTIAAMK VPPVEMMAYL DATA SEQUENCE GPAISADAFE VGQDVFDAFC TPMPEAATAF EGIGSGKFLA DLYALARLIL DATA SEQUENCE KREGVGGVYG GTHCTVLERD TFFSYRRDGA TGRMASLIWL DG 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.531 176.600 -0.115 0.000 0.988 15 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 15 K CB 0.000 32.525 32.500 0.042 0.000 1.064 16 N N 1.559 120.116 118.700 -0.238 0.000 2.412 16 N HA 0.113 4.852 4.740 -0.002 0.000 0.184 16 N C -0.827 174.283 175.510 -0.667 0.000 1.101 16 N CA 0.322 53.072 53.050 -0.499 0.000 0.881 16 N CB 0.150 38.225 38.487 -0.687 0.000 0.969 16 N HN 0.146 nan 8.380 nan 0.000 0.459 17 F N 0.774 120.725 119.950 0.002 0.000 2.532 17 F HA 0.515 5.040 4.527 -0.003 0.000 0.321 17 F C -0.050 175.767 175.800 0.028 0.000 1.089 17 F CA -0.878 57.139 58.000 0.029 0.000 0.926 17 F CB 1.292 40.325 39.000 0.054 0.000 1.168 17 F HN -0.291 nan 8.300 nan 0.000 0.459 18 L N 1.095 122.458 121.223 0.233 0.000 2.286 18 L HA 0.862 5.201 4.340 -0.002 0.000 0.265 18 L C -0.230 176.708 176.870 0.115 0.000 1.012 18 L CA -0.935 53.993 54.840 0.146 0.000 0.818 18 L CB 2.548 44.688 42.059 0.135 0.000 1.337 18 L HN 0.726 nan 8.230 nan 0.000 0.438 19 T N -2.089 112.487 114.554 0.037 0.000 2.896 19 T HA 0.740 5.089 4.350 -0.002 0.000 0.297 19 T C -0.495 174.076 174.700 -0.214 0.000 1.108 19 T CA -0.809 61.250 62.100 -0.069 0.000 1.004 19 T CB 1.796 70.633 68.868 -0.052 0.000 1.159 19 T HN 0.714 nan 8.240 nan 0.000 0.499 20 A N 1.359 123.864 122.820 -0.526 0.000 2.488 20 A HA 0.444 4.763 4.320 -0.002 0.000 0.249 20 A C 0.163 177.374 177.584 -0.622 0.000 1.083 20 A CA -0.283 51.028 52.037 -1.211 0.000 0.768 20 A CB -0.333 17.278 19.000 -2.314 0.000 1.017 20 A HN 0.879 nan 8.150 nan 0.000 0.496 21 D N 3.762 123.949 120.400 -0.355 0.000 2.479 21 D HA 0.460 5.098 4.640 -0.002 0.000 0.218 21 D C -0.639 175.724 176.300 0.105 0.000 1.131 21 D CA 0.033 54.027 54.000 -0.010 0.000 0.916 21 D CB 0.036 40.890 40.800 0.089 0.000 1.022 21 D HN 0.464 nan 8.370 nan 0.000 0.515 22 W N 3.460 124.607 121.300 -0.256 0.000 3.066 22 W HA 0.447 5.106 4.660 -0.002 0.000 0.330 22 W C -2.723 173.532 176.519 -0.441 0.000 1.253 22 W CA -2.101 54.949 57.345 -0.492 0.000 1.187 22 W CB -0.569 28.626 29.460 -0.442 0.000 1.434 22 W HN 0.036 nan 8.180 nan 0.000 0.572 23 P HA 0.261 nan 4.420 nan 0.000 0.254 23 P C 0.404 177.404 177.300 -0.500 0.000 1.631 23 P CA 0.288 63.155 63.100 -0.388 0.000 0.861 23 P CB -0.667 30.854 31.700 -0.299 0.000 1.663 24 A N 2.571 124.892 122.820 -0.831 0.000 2.445 24 A HA 0.394 4.713 4.320 -0.002 0.000 0.242 24 A C -1.653 175.654 177.584 -0.461 0.000 1.075 24 A CA -1.068 50.429 52.037 -0.900 0.000 0.777 24 A CB -0.713 17.413 19.000 -1.456 0.000 1.013 24 A HN 0.194 nan 8.150 nan 0.000 0.493 25 P HA 0.125 nan 4.420 nan 0.000 0.271 25 P C 0.709 177.895 177.300 -0.190 0.000 1.233 25 P CA 0.491 63.459 63.100 -0.220 0.000 0.789 25 P CB 0.692 32.285 31.700 -0.178 0.000 0.951 26 A N 2.205 124.944 122.820 -0.136 0.000 2.076 26 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 26 A C 1.546 179.063 177.584 -0.111 0.000 1.160 26 A CA 1.637 53.608 52.037 -0.111 0.000 0.653 26 A CB -1.144 17.808 19.000 -0.078 0.000 0.801 26 A HN 0.746 nan 8.150 nan 0.000 0.455 27 N N -0.502 118.131 118.700 -0.112 0.000 2.270 27 N HA 0.070 4.809 4.740 -0.002 0.000 0.198 27 N C -0.420 175.004 175.510 -0.144 0.000 1.117 27 N CA 0.191 53.182 53.050 -0.099 0.000 0.845 27 N CB 0.015 38.465 38.487 -0.061 0.000 0.980 27 N HN 0.118 nan 8.380 nan 0.000 0.486 28 V N 1.868 121.668 119.914 -0.190 0.000 2.328 28 V HA 0.267 4.386 4.120 -0.002 0.000 0.278 28 V C -0.179 175.731 176.094 -0.307 0.000 1.021 28 V CA -0.676 61.489 62.300 -0.224 0.000 0.838 28 V CB 1.129 32.822 31.823 -0.217 0.000 0.999 28 V HN 0.069 nan 8.190 nan 0.000 0.447 29 K N 3.185 123.227 120.400 -0.596 0.000 2.156 29 K HA 0.759 5.078 4.320 -0.002 0.000 0.254 29 K C 0.033 176.034 176.600 -0.999 0.000 0.950 29 K CA -0.421 55.316 56.287 -0.916 0.000 0.849 29 K CB 2.234 33.808 32.500 -1.542 0.000 1.100 29 K HN 0.802 nan 8.250 nan 0.000 0.434 30 T N -1.370 112.791 114.554 -0.656 0.000 2.896 30 T HA 0.692 5.041 4.350 -0.002 0.000 0.297 30 T C -1.061 173.558 174.700 -0.135 0.000 1.108 30 T CA -0.941 60.950 62.100 -0.348 0.000 1.004 30 T CB 1.357 70.087 68.868 -0.230 0.000 1.159 30 T HN 0.283 nan 8.240 nan 0.000 0.499 31 L N 2.273 123.564 121.223 0.112 0.000 2.491 31 L HA 0.600 4.939 4.340 -0.002 0.000 0.267 31 L C -1.677 175.306 176.870 0.188 0.000 0.971 31 L CA -0.840 54.123 54.840 0.205 0.000 0.857 31 L CB 1.571 43.831 42.059 0.336 0.000 1.226 31 L HN 0.718 nan 8.230 nan 0.000 0.408 32 I N 4.374 125.049 120.570 0.174 0.000 2.337 32 I HA 0.266 4.435 4.170 -0.002 0.000 0.285 32 I C 0.724 177.006 176.117 0.275 0.000 1.041 32 I CA -0.225 61.193 61.300 0.196 0.000 1.199 32 I CB 1.152 39.249 38.000 0.162 0.000 1.370 32 I HN 0.686 nan 8.210 nan 0.000 0.470 33 T N 2.659 117.401 114.554 0.313 0.000 2.868 33 T HA 0.503 4.852 4.350 -0.002 0.000 0.292 33 T C 0.569 175.399 174.700 0.216 0.000 1.028 33 T CA -0.399 61.900 62.100 0.331 0.000 1.059 33 T CB 1.389 70.481 68.868 0.374 0.000 0.991 33 T HN 0.654 nan 8.240 nan 0.000 0.531 34 T N -1.168 113.390 114.554 0.006 0.000 2.919 34 T HA 0.428 4.777 4.350 -0.002 0.000 0.282 34 T C 1.223 175.785 174.700 -0.229 0.000 1.020 34 T CA -1.062 60.927 62.100 -0.185 0.000 0.994 34 T CB 1.322 69.940 68.868 -0.416 0.000 1.180 34 T HN 0.820 nan 8.240 nan 0.000 0.566 35 R N 0.315 120.531 120.500 -0.473 0.000 2.307 35 R HA 0.108 4.447 4.340 -0.002 0.000 0.199 35 R C 0.007 176.083 176.300 -0.372 0.000 1.000 35 R CA 0.086 55.745 56.100 -0.735 0.000 1.023 35 R CB -0.387 29.104 30.300 -1.349 0.000 0.908 35 R HN 0.400 nan 8.270 nan 0.000 0.473 36 N N 0.507 119.014 118.700 -0.322 0.000 2.489 36 N HA 0.270 5.009 4.740 -0.002 0.000 0.284 36 N C 0.504 175.861 175.510 -0.254 0.000 1.158 36 N CA 0.503 53.404 53.050 -0.247 0.000 0.965 36 N CB 1.580 39.913 38.487 -0.257 0.000 1.195 36 N HN 0.268 nan 8.380 nan 0.000 0.506 37 G N -1.131 107.568 108.800 -0.168 0.000 2.163 37 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.213 37 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.213 37 G C 0.368 175.257 174.900 -0.018 0.000 0.991 37 G CA 0.019 45.036 45.100 -0.137 0.000 0.653 37 G HN 0.882 nan 8.290 nan 0.000 0.518 38 G N -1.277 107.529 108.800 0.010 0.000 2.795 38 G HA2 0.718 4.677 3.960 -0.002 0.000 0.267 38 G HA3 0.718 4.677 3.960 -0.002 0.000 0.267 38 G C 1.061 175.991 174.900 0.051 0.000 1.362 38 G CA 0.665 45.801 45.100 0.060 0.000 1.048 38 G HN 1.310 nan 8.290 nan 0.000 0.547 39 V N -2.871 117.078 119.914 0.057 0.000 3.477 39 V HA 0.358 4.477 4.120 -0.002 0.000 0.297 39 V C 0.729 176.854 176.094 0.052 0.000 1.433 39 V CA 0.083 62.410 62.300 0.044 0.000 1.052 39 V CB -0.088 31.754 31.823 0.031 0.000 0.895 39 V HN 0.340 nan 8.190 nan 0.000 0.438 40 S N 2.311 118.058 115.700 0.078 0.000 2.603 40 S HA 0.526 4.995 4.470 -0.002 0.000 0.268 40 S C -0.043 174.632 174.600 0.125 0.000 1.317 40 S CA -0.307 57.953 58.200 0.098 0.000 1.012 40 S CB 0.944 64.225 63.200 0.135 0.000 0.926 40 S HN 0.880 nan 8.310 nan 0.000 0.539 41 Q N 0.091 119.977 119.800 0.142 0.000 2.633 41 Q HA 0.730 5.069 4.340 -0.002 0.000 0.292 41 Q C 0.572 176.661 176.000 0.149 0.000 1.089 41 Q CA -0.810 55.066 55.803 0.122 0.000 0.811 41 Q CB 0.767 29.553 28.738 0.081 0.000 1.472 41 Q HN 0.796 nan 8.270 nan 0.000 0.464 42 G N 0.885 109.735 108.800 0.083 0.000 2.611 42 G HA2 -0.427 3.531 3.960 -0.002 0.000 0.301 42 G HA3 -0.427 3.531 3.960 -0.002 0.000 0.301 42 G C 0.871 175.763 174.900 -0.013 0.000 1.233 42 G CA 1.271 46.394 45.100 0.038 0.000 0.993 42 G HN 1.413 nan 8.290 nan 0.000 0.553 43 A N -1.316 121.410 122.820 -0.156 0.000 2.125 43 A HA 0.234 4.553 4.320 -0.002 0.000 0.219 43 A C 1.822 179.182 177.584 -0.373 0.000 1.156 43 A CA 2.202 54.044 52.037 -0.325 0.000 0.671 43 A CB -0.345 18.324 19.000 -0.552 0.000 0.794 43 A HN 0.868 nan 8.150 nan 0.000 0.459 44 Y N 0.768 121.097 120.300 0.048 0.000 2.532 44 Y HA 0.136 4.686 4.550 0.000 0.000 0.283 44 Y C 0.895 176.947 175.900 0.253 0.000 1.181 44 Y CA -0.237 57.878 58.100 0.025 0.000 1.256 44 Y CB -0.274 38.145 38.460 -0.068 0.000 1.112 44 Y HN 0.545 nan 8.280 nan 0.000 0.521 45 Q N 0.936 120.930 119.800 0.322 0.000 2.388 45 Q HA -0.003 4.336 4.340 -0.002 0.000 0.302 45 Q C 0.995 177.154 176.000 0.266 0.000 1.149 45 Q CA 0.888 56.850 55.803 0.265 0.000 1.014 45 Q CB 0.626 29.432 28.738 0.113 0.000 1.072 45 Q HN 0.504 nan 8.270 nan 0.000 0.395 46 S N 2.668 118.507 115.700 0.232 0.000 4.158 46 S HA -0.300 4.169 4.470 -0.002 0.000 0.385 46 S C 0.141 174.874 174.600 0.221 0.000 1.865 46 S CA 0.944 59.243 58.200 0.164 0.000 4.249 46 S CB -1.378 61.852 63.200 0.048 0.000 0.204 46 S HN 0.782 nan 8.310 nan 0.000 0.454 47 L N 3.735 125.086 121.223 0.214 0.000 2.437 47 L HA 0.526 4.864 4.340 -0.002 0.000 0.243 47 L C 0.057 177.174 176.870 0.411 0.000 1.346 47 L CA 0.313 55.300 54.840 0.246 0.000 1.233 47 L CB -0.979 41.164 42.059 0.140 0.000 1.436 47 L HN 0.588 nan 8.230 nan 0.000 0.416 48 N N 1.269 120.151 118.700 0.303 0.000 2.411 48 N HA 0.128 4.867 4.740 -0.002 0.000 0.259 48 N C 0.452 175.973 175.510 0.019 0.000 1.103 48 N CA 0.066 53.165 53.050 0.081 0.000 0.954 48 N CB 0.708 39.138 38.487 -0.095 0.000 1.085 48 N HN 0.471 nan 8.380 nan 0.000 0.485 49 L N 1.724 122.964 121.223 0.027 0.000 2.640 49 L HA 0.392 4.731 4.340 -0.002 0.000 0.230 49 L C 1.220 178.010 176.870 -0.133 0.000 1.123 49 L CA -0.400 54.410 54.840 -0.051 0.000 0.900 49 L CB 0.056 42.145 42.059 0.050 0.000 1.146 49 L HN 0.533 nan 8.230 nan 0.000 0.484 50 G N -0.247 108.498 108.800 -0.091 0.000 2.338 50 G HA2 0.333 4.292 3.960 -0.002 0.000 0.298 50 G HA3 0.333 4.292 3.960 -0.002 0.000 0.298 50 G C 0.852 175.705 174.900 -0.079 0.000 1.140 50 G CA 0.012 45.094 45.100 -0.030 0.000 0.860 50 G HN 0.169 nan 8.290 nan 0.000 0.470 51 T N -1.156 113.419 114.554 0.034 0.000 3.086 51 T HA 0.029 4.378 4.350 -0.002 0.000 0.250 51 T C 1.108 175.830 174.700 0.036 0.000 1.074 51 T CA 0.602 62.687 62.100 -0.026 0.000 0.988 51 T CB -0.176 68.668 68.868 -0.040 0.000 0.988 51 T HN 0.692 nan 8.240 nan 0.000 0.530 52 H N 0.659 119.680 119.070 -0.081 0.000 2.528 52 H HA 0.439 4.994 4.556 -0.003 0.000 0.282 52 H C 0.914 176.233 175.328 -0.015 0.000 1.097 52 H CA -0.025 55.997 56.048 -0.043 0.000 1.121 52 H CB -0.347 29.399 29.762 -0.028 0.000 1.590 52 H HN 0.411 nan 8.280 nan 0.000 0.553 53 V N -3.540 116.185 119.914 -0.317 0.000 3.380 53 V HA 0.569 4.688 4.120 -0.002 0.000 0.307 53 V C 1.366 177.449 176.094 -0.017 0.000 1.434 53 V CA 0.151 62.335 62.300 -0.193 0.000 1.075 53 V CB 0.202 31.907 31.823 -0.197 0.000 0.954 53 V HN 0.527 nan 8.190 nan 0.000 0.444 54 G N 0.356 109.090 108.800 -0.110 0.000 2.157 54 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.239 54 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.239 54 G C -0.053 174.651 174.900 -0.326 0.000 0.982 54 G CA 0.307 45.358 45.100 -0.083 0.000 0.650 54 G HN 0.690 nan 8.290 nan 0.000 0.527 55 D N 0.227 120.187 120.400 -0.733 0.000 2.383 55 D HA 0.284 4.923 4.640 -0.002 0.000 0.248 55 D C 0.599 176.653 176.300 -0.411 0.000 1.170 55 D CA -0.666 52.745 54.000 -0.982 0.000 0.977 55 D CB 0.367 40.469 40.800 -1.165 0.000 1.120 55 D HN 0.108 nan 8.370 nan 0.000 0.481 56 N N 1.330 119.854 118.700 -0.293 0.000 2.452 56 N HA 0.018 4.757 4.740 -0.002 0.000 0.266 56 N C -1.905 173.518 175.510 -0.144 0.000 1.209 56 N CA -1.061 51.895 53.050 -0.156 0.000 0.929 56 N CB 1.282 39.712 38.487 -0.096 0.000 1.063 56 N HN 0.146 nan 8.380 nan 0.000 0.472 57 P HA -0.169 nan 4.420 nan 0.000 0.216 57 P C 1.007 178.261 177.300 -0.076 0.000 1.153 57 P CA 1.238 64.282 63.100 -0.094 0.000 0.858 57 P CB 0.238 31.896 31.700 -0.069 0.000 0.789 58 E N -0.410 119.755 120.200 -0.060 0.000 2.110 58 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 58 E C 1.888 178.462 176.600 -0.044 0.000 0.988 58 E CA 1.150 57.524 56.400 -0.044 0.000 0.804 58 E CB -0.465 29.216 29.700 -0.031 0.000 0.745 58 E HN 0.073 nan 8.360 nan 0.000 0.458 59 A N 0.607 123.395 122.820 -0.054 0.000 1.877 59 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 59 A C 2.406 179.960 177.584 -0.050 0.000 1.186 59 A CA 1.456 53.466 52.037 -0.044 0.000 0.620 59 A CB -0.695 18.273 19.000 -0.053 0.000 0.822 59 A HN 0.222 nan 8.150 nan 0.000 0.443 60 V N 0.424 120.286 119.914 -0.087 0.000 2.343 60 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 60 V C 2.676 178.721 176.094 -0.082 0.000 1.051 60 V CA 2.206 64.447 62.300 -0.098 0.000 1.036 60 V CB -0.869 30.869 31.823 -0.141 0.000 0.654 60 V HN 0.652 nan 8.190 nan 0.000 0.451 61 R N 0.376 120.834 120.500 -0.070 0.000 2.091 61 R HA -0.181 4.157 4.340 -0.002 0.000 0.238 61 R C 2.516 178.801 176.300 -0.025 0.000 1.136 61 R CA 1.810 57.878 56.100 -0.052 0.000 0.959 61 R CB -0.178 30.098 30.300 -0.040 0.000 0.856 61 R HN 0.467 nan 8.270 nan 0.000 0.437 62 R N 0.031 120.522 120.500 -0.015 0.000 2.075 62 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 62 R C 2.125 178.440 176.300 0.026 0.000 1.126 62 R CA 1.437 57.541 56.100 0.006 0.000 0.963 62 R CB -0.327 29.978 30.300 0.008 0.000 0.858 62 R HN 0.314 nan 8.270 nan 0.000 0.435 63 N N 0.896 119.611 118.700 0.025 0.000 2.166 63 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 63 N C 1.665 177.220 175.510 0.074 0.000 1.019 63 N CA 1.182 54.269 53.050 0.062 0.000 0.856 63 N CB -0.161 38.363 38.487 0.062 0.000 0.993 63 N HN 0.248 nan 8.380 nan 0.000 0.426 64 R N 0.976 121.491 120.500 0.026 0.000 2.115 64 R HA 0.004 4.343 4.340 -0.002 0.000 0.230 64 R C 1.846 178.193 176.300 0.079 0.000 1.111 64 R CA 0.743 56.875 56.100 0.053 0.000 0.976 64 R CB -0.035 30.234 30.300 -0.052 0.000 0.870 64 R HN 0.421 nan 8.270 nan 0.000 0.445 65 E N 0.662 120.890 120.200 0.046 0.000 2.072 65 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 65 E C 1.981 178.604 176.600 0.039 0.000 0.985 65 E CA 0.947 57.368 56.400 0.034 0.000 0.801 65 E CB -0.031 29.682 29.700 0.022 0.000 0.750 65 E HN 0.301 nan 8.360 nan 0.000 0.452 66 I N 0.619 121.230 120.570 0.067 0.000 2.208 66 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 66 I C 2.315 178.479 176.117 0.077 0.000 1.097 66 I CA 0.822 62.180 61.300 0.096 0.000 1.363 66 I CB -0.164 37.931 38.000 0.157 0.000 1.051 66 I HN 0.009 nan 8.210 nan 0.000 0.413 67 V N 0.231 120.201 119.914 0.095 0.000 2.358 67 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 67 V C 2.445 178.494 176.094 -0.076 0.000 1.047 67 V CA 1.838 64.156 62.300 0.030 0.000 1.035 67 V CB -0.617 31.295 31.823 0.149 0.000 0.658 67 V HN 0.491 nan 8.190 nan 0.000 0.452 68 Q N -0.669 119.110 119.800 -0.035 0.000 2.135 68 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 68 Q C 2.387 178.311 176.000 -0.127 0.000 0.981 68 Q CA 1.532 57.278 55.803 -0.095 0.000 0.856 68 Q CB -0.035 28.676 28.738 -0.043 0.000 0.902 68 Q HN 0.570 nan 8.270 nan 0.000 0.425 69 Q N -0.132 119.619 119.800 -0.082 0.000 2.135 69 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 69 Q C 2.027 177.957 176.000 -0.118 0.000 0.981 69 Q CA 1.201 56.958 55.803 -0.076 0.000 0.856 69 Q CB -0.116 28.603 28.738 -0.033 0.000 0.902 69 Q HN 0.464 nan 8.270 nan 0.000 0.425 70 Q N -0.302 119.389 119.800 -0.182 0.000 2.083 70 Q HA -0.046 4.293 4.340 -0.002 0.000 0.198 70 Q C 2.311 178.181 176.000 -0.217 0.000 0.969 70 Q CA 0.887 56.540 55.803 -0.249 0.000 0.838 70 Q CB -0.160 28.260 28.738 -0.529 0.000 0.900 70 Q HN 0.237 nan 8.270 nan 0.000 0.436 71 V N -0.567 119.147 119.914 -0.332 0.000 2.323 71 V HA -0.033 4.086 4.120 -0.002 0.000 0.244 71 V C 1.610 177.403 176.094 -0.502 0.000 1.041 71 V CA 1.635 63.555 62.300 -0.633 0.000 1.025 71 V CB -0.784 30.529 31.823 -0.849 0.000 0.656 71 V HN 0.575 nan 8.190 nan 0.000 0.451 72 G N -0.225 108.381 108.800 -0.324 0.000 2.157 72 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 72 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 72 G C -0.163 174.595 174.900 -0.236 0.000 0.979 72 G CA 0.385 45.356 45.100 -0.214 0.000 0.650 72 G HN 0.418 nan 8.290 nan 0.000 0.529 73 L N 0.327 121.349 121.223 -0.335 0.000 2.415 73 L HA 0.563 4.902 4.340 -0.002 0.000 0.256 73 L C -2.155 174.570 176.870 -0.242 0.000 1.010 73 L CA -2.495 52.179 54.840 -0.277 0.000 0.826 73 L CB 2.686 44.531 42.059 -0.357 0.000 1.405 73 L HN -0.111 nan 8.230 nan 0.000 0.410 74 P HA 0.118 nan 4.420 nan 0.000 0.271 74 P C -1.019 176.175 177.300 -0.177 0.000 1.218 74 P CA -0.184 62.840 63.100 -0.126 0.000 0.780 74 P CB 1.235 32.889 31.700 -0.076 0.000 0.901 75 V N 2.298 122.096 119.914 -0.194 0.000 2.398 75 V HA 0.379 4.498 4.120 -0.002 0.000 0.286 75 V C 0.923 176.801 176.094 -0.360 0.000 1.026 75 V CA -0.716 61.371 62.300 -0.355 0.000 0.868 75 V CB 1.153 32.630 31.823 -0.577 0.000 0.982 75 V HN 0.677 nan 8.190 nan 0.000 0.443 76 A N 5.294 127.944 122.820 -0.284 0.000 3.037 76 A HA 0.416 4.735 4.320 -0.002 0.000 0.272 76 A C -0.219 177.264 177.584 -0.169 0.000 1.723 76 A CA -0.169 51.770 52.037 -0.162 0.000 1.413 76 A CB -0.907 18.044 19.000 -0.081 0.000 1.112 76 A HN 0.687 nan 8.150 nan 0.000 0.606 77 Y N 0.472 120.764 120.300 -0.013 0.000 2.511 77 Y HA 0.303 4.852 4.550 -0.002 0.000 0.332 77 Y C 0.612 176.491 175.900 -0.036 0.000 1.177 77 Y CA 0.501 58.589 58.100 -0.020 0.000 1.422 77 Y CB 0.364 38.812 38.460 -0.019 0.000 1.271 77 Y HN 0.454 nan 8.280 nan 0.000 0.550 78 L N 2.332 123.611 121.223 0.094 0.000 2.322 78 L HA 0.409 4.748 4.340 -0.002 0.000 0.269 78 L C -0.086 176.758 176.870 -0.045 0.000 1.012 78 L CA -1.230 53.618 54.840 0.012 0.000 0.815 78 L CB 1.219 43.269 42.059 -0.015 0.000 1.295 78 L HN 0.504 nan 8.230 nan 0.000 0.438 79 N N 1.481 120.143 118.700 -0.063 0.000 2.602 79 N HA 0.098 4.837 4.740 -0.002 0.000 0.238 79 N C -0.820 174.610 175.510 -0.133 0.000 1.084 79 N CA -0.227 52.753 53.050 -0.117 0.000 0.952 79 N CB 0.297 38.738 38.487 -0.077 0.000 1.244 79 N HN 0.477 nan 8.380 nan 0.000 0.512 80 Q N 2.319 121.991 119.800 -0.212 0.000 2.311 80 Q HA 0.169 4.508 4.340 -0.002 0.000 0.272 80 Q C 0.717 176.631 176.000 -0.144 0.000 1.012 80 Q CA 0.294 55.973 55.803 -0.208 0.000 0.891 80 Q CB 0.990 29.477 28.738 -0.418 0.000 1.201 80 Q HN 0.720 nan 8.270 nan 0.000 0.391 81 I N -1.272 119.267 120.570 -0.053 0.000 3.817 81 I HA 0.209 4.377 4.170 -0.002 0.000 0.325 81 I C -0.435 175.757 176.117 0.125 0.000 1.550 81 I CA -0.647 60.676 61.300 0.038 0.000 1.100 81 I CB 0.245 38.254 38.000 0.015 0.000 1.216 81 I HN 0.707 nan 8.210 nan 0.000 0.481 82 H N 1.294 120.397 119.070 0.054 0.000 2.791 82 H HA -0.152 4.403 4.556 -0.002 0.000 0.302 82 H C 0.688 175.963 175.328 -0.088 0.000 1.198 82 H CA 0.912 56.940 56.048 -0.032 0.000 1.145 82 H CB -1.307 28.390 29.762 -0.109 0.000 1.385 82 H HN 0.797 nan 8.280 nan 0.000 0.409 83 S N -0.341 115.364 115.700 0.008 0.000 2.690 83 S HA 0.446 4.915 4.470 -0.002 0.000 0.285 83 S C 1.436 176.019 174.600 -0.029 0.000 1.135 83 S CA 0.071 58.261 58.200 -0.018 0.000 1.020 83 S CB 2.003 65.197 63.200 -0.011 0.000 1.159 83 S HN 0.334 nan 8.310 nan 0.000 0.534 84 T N -2.119 112.418 114.554 -0.028 0.000 3.182 84 T HA 0.348 4.697 4.350 -0.002 0.000 0.277 84 T C -0.089 174.602 174.700 -0.014 0.000 1.013 84 T CA -0.413 61.673 62.100 -0.023 0.000 0.900 84 T CB -0.587 68.263 68.868 -0.030 0.000 1.098 84 T HN 0.379 nan 8.240 nan 0.000 0.543 85 V N 2.327 122.235 119.914 -0.011 0.000 2.488 85 V HA 0.404 4.523 4.120 -0.002 0.000 0.277 85 V C 0.175 176.267 176.094 -0.004 0.000 1.046 85 V CA -0.564 61.730 62.300 -0.009 0.000 0.986 85 V CB 1.124 32.941 31.823 -0.010 0.000 0.989 85 V HN 0.367 nan 8.190 nan 0.000 0.475 86 V N 6.020 125.930 119.914 -0.008 0.000 2.513 86 V HA 0.676 4.795 4.120 -0.002 0.000 0.299 86 V C -0.039 176.051 176.094 -0.007 0.000 1.035 86 V CA -0.487 61.809 62.300 -0.006 0.000 0.889 86 V CB 1.816 33.627 31.823 -0.020 0.000 0.988 86 V HN 0.779 nan 8.190 nan 0.000 0.440 87 V N 1.306 121.219 119.914 -0.002 0.000 3.126 87 V HA 0.703 4.822 4.120 -0.002 0.000 0.314 87 V C -0.445 175.650 176.094 0.000 0.000 1.138 87 V CA -1.093 61.205 62.300 -0.002 0.000 1.034 87 V CB 2.340 34.162 31.823 -0.002 0.000 1.075 87 V HN 0.699 nan 8.190 nan 0.000 0.442 88 N N 1.352 120.052 118.700 -0.001 0.000 2.430 88 N HA 0.451 5.190 4.740 -0.002 0.000 0.265 88 N C 1.094 176.606 175.510 0.003 0.000 1.100 88 N CA 0.471 53.522 53.050 0.003 0.000 0.961 88 N CB 1.710 40.198 38.487 0.001 0.000 1.075 88 N HN 1.005 nan 8.380 nan 0.000 0.478 89 A N 2.977 125.802 122.820 0.008 0.000 1.940 89 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 89 A C 2.008 179.590 177.584 -0.005 0.000 1.176 89 A CA 2.031 54.069 52.037 0.002 0.000 0.631 89 A CB -0.528 18.478 19.000 0.010 0.000 0.814 89 A HN 0.701 nan 8.150 nan 0.000 0.446 90 A N -0.505 122.315 122.820 0.001 0.000 2.070 90 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 90 A C 1.765 179.347 177.584 -0.005 0.000 1.159 90 A CA 1.521 53.556 52.037 -0.003 0.000 0.656 90 A CB -0.352 18.649 19.000 0.002 0.000 0.800 90 A HN 0.677 nan 8.150 nan 0.000 0.453 91 E N -0.877 119.321 120.200 -0.003 0.000 2.472 91 E HA 0.248 4.597 4.350 -0.002 0.000 0.196 91 E C 1.525 178.123 176.600 -0.003 0.000 1.033 91 E CA 0.382 56.779 56.400 -0.003 0.000 0.886 91 E CB 0.147 29.845 29.700 -0.003 0.000 0.944 91 E HN 0.548 nan 8.360 nan 0.000 0.492 92 A N 0.776 123.593 122.820 -0.004 0.000 2.251 92 A HA 0.096 4.415 4.320 -0.002 0.000 0.209 92 A C 1.820 179.404 177.584 -0.000 0.000 1.187 92 A CA 0.150 52.185 52.037 -0.003 0.000 0.823 92 A CB -0.230 18.767 19.000 -0.004 0.000 0.846 92 A HN 0.125 nan 8.150 nan 0.000 0.486 93 L N -1.411 119.810 121.223 -0.003 0.000 2.307 93 L HA 0.081 4.420 4.340 -0.002 0.000 0.211 93 L C 2.110 178.982 176.870 0.004 0.000 1.099 93 L CA 0.829 55.669 54.840 -0.000 0.000 0.816 93 L CB -0.186 41.868 42.059 -0.009 0.000 0.952 93 L HN 0.449 nan 8.230 nan 0.000 0.455 94 G N 0.178 108.979 108.800 0.001 0.000 3.440 94 G HA2 0.433 4.392 3.960 -0.002 0.000 0.263 94 G HA3 0.433 4.392 3.960 -0.002 0.000 0.263 94 G C 0.411 175.312 174.900 0.002 0.000 1.236 94 G CA 0.432 45.533 45.100 0.001 0.000 0.927 94 G HN 0.367 nan 8.290 nan 0.000 0.530 95 G N -0.325 108.477 108.800 0.004 0.000 1.980 95 G HA2 0.240 4.199 3.960 -0.002 0.000 0.198 95 G HA3 0.240 4.199 3.960 -0.002 0.000 0.198 95 G C -0.379 174.523 174.900 0.004 0.000 1.587 95 G CA -0.882 44.220 45.100 0.003 0.000 0.975 95 G HN 0.217 nan 8.290 nan 0.000 0.682 96 T N 4.531 119.089 114.554 0.007 0.000 2.738 96 T HA 0.333 4.682 4.350 -0.002 0.000 0.277 96 T C -1.685 173.013 174.700 -0.003 0.000 0.981 96 T CA 0.254 62.359 62.100 0.007 0.000 1.211 96 T CB 0.544 69.416 68.868 0.006 0.000 0.932 96 T HN 0.383 nan 8.240 nan 0.000 0.522 97 P HA 0.345 nan 4.420 nan 0.000 0.279 97 P C -0.700 176.591 177.300 -0.016 0.000 1.252 97 P CA -0.779 62.316 63.100 -0.009 0.000 0.811 97 P CB 0.599 32.295 31.700 -0.006 0.000 1.035 98 D N 0.872 121.262 120.400 -0.017 0.000 2.393 98 D HA 0.506 5.145 4.640 -0.002 0.000 0.232 98 D C -0.167 176.122 176.300 -0.018 0.000 1.192 98 D CA 0.495 54.481 54.000 -0.023 0.000 0.882 98 D CB -0.066 40.723 40.800 -0.018 0.000 1.038 98 D HN 0.392 nan 8.370 nan 0.000 0.499 99 A N 2.050 124.857 122.820 -0.022 0.000 2.599 99 A HA 0.551 4.869 4.320 -0.002 0.000 0.290 99 A C -0.741 176.838 177.584 -0.009 0.000 1.101 99 A CA -0.758 51.272 52.037 -0.011 0.000 0.674 99 A CB 1.234 20.231 19.000 -0.006 0.000 1.277 99 A HN 0.247 nan 8.150 nan 0.000 0.419 100 D N -0.453 119.955 120.400 0.014 0.000 2.540 100 D HA 0.529 5.168 4.640 -0.002 0.000 0.229 100 D C -0.148 176.198 176.300 0.077 0.000 1.250 100 D CA 1.072 55.104 54.000 0.053 0.000 0.817 100 D CB 1.304 42.151 40.800 0.079 0.000 1.060 100 D HN 0.949 nan 8.370 nan 0.000 0.508 101 A N 0.412 123.263 122.820 0.051 0.000 2.605 101 A HA 0.718 5.037 4.320 -0.002 0.000 0.294 101 A C -1.108 176.502 177.584 0.042 0.000 1.062 101 A CA -0.685 51.392 52.037 0.067 0.000 0.682 101 A CB 1.351 20.390 19.000 0.064 0.000 1.278 101 A HN 0.089 nan 8.150 nan 0.000 0.410 102 S N -0.361 115.372 115.700 0.054 0.000 2.564 102 S HA 0.875 5.344 4.470 -0.002 0.000 0.274 102 S C -0.577 174.052 174.600 0.048 0.000 1.124 102 S CA -0.068 58.154 58.200 0.037 0.000 0.869 102 S CB 1.180 64.396 63.200 0.028 0.000 1.105 102 S HN 2.269 nan 8.310 nan 0.000 0.472 103 V N -1.035 118.898 119.914 0.031 0.000 3.001 103 V HA 0.980 5.099 4.120 -0.002 0.000 0.314 103 V C -1.278 174.838 176.094 0.037 0.000 1.099 103 V CA -0.640 61.681 62.300 0.034 0.000 0.989 103 V CB 1.481 33.305 31.823 0.002 0.000 1.040 103 V HN 1.164 nan 8.190 nan 0.000 0.434 104 D N 0.470 120.900 120.400 0.049 0.000 2.717 104 D HA 0.567 5.206 4.640 -0.002 0.000 0.223 104 D C -1.167 175.161 176.300 0.046 0.000 1.240 104 D CA 0.028 54.056 54.000 0.046 0.000 0.801 104 D CB 2.364 43.201 40.800 0.062 0.000 1.556 104 D HN 0.909 nan 8.370 nan 0.000 0.462 105 D N 0.962 121.383 120.400 0.034 0.000 2.602 105 D HA 0.058 4.697 4.640 -0.002 0.000 0.265 105 D C 0.782 177.099 176.300 0.027 0.000 1.454 105 D CA 0.188 54.205 54.000 0.028 0.000 0.795 105 D CB -0.188 40.622 40.800 0.017 0.000 1.140 105 D HN 0.347 nan 8.370 nan 0.000 0.486 106 T N -4.231 110.343 114.554 0.033 0.000 3.000 106 T HA 0.360 4.709 4.350 -0.002 0.000 0.248 106 T C 1.798 176.522 174.700 0.041 0.000 1.034 106 T CA 0.862 62.980 62.100 0.029 0.000 1.060 106 T CB 0.113 68.994 68.868 0.022 0.000 0.983 106 T HN 0.435 nan 8.240 nan 0.000 0.482 107 G N 1.897 110.735 108.800 0.063 0.000 2.143 107 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 107 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 107 G C 0.521 175.462 174.900 0.068 0.000 0.991 107 G CA 0.494 45.649 45.100 0.092 0.000 0.689 107 G HN 0.600 nan 8.290 nan 0.000 0.522 108 K N -0.829 119.594 120.400 0.038 0.000 2.373 108 K HA 0.572 4.891 4.320 -0.002 0.000 0.202 108 K C 0.158 176.749 176.600 -0.015 0.000 1.025 108 K CA 0.512 56.803 56.287 0.008 0.000 1.115 108 K CB 1.542 34.045 32.500 0.004 0.000 0.858 108 K HN 0.532 nan 8.250 nan 0.000 0.525 109 V N -0.374 119.536 119.914 -0.006 0.000 3.236 109 V HA 0.580 4.699 4.120 -0.002 0.000 0.287 109 V C -2.000 174.086 176.094 -0.013 0.000 1.491 109 V CA -0.894 61.381 62.300 -0.042 0.000 1.037 109 V CB 2.030 33.835 31.823 -0.030 0.000 1.160 109 V HN 0.046 nan 8.190 nan 0.000 0.453 110 A N 3.609 126.379 122.820 -0.083 0.000 2.305 110 A HA 0.746 5.065 4.320 -0.002 0.000 0.322 110 A C -0.114 177.465 177.584 -0.007 0.000 1.187 110 A CA -0.299 51.735 52.037 -0.004 0.000 0.825 110 A CB 0.781 19.667 19.000 -0.190 0.000 1.164 110 A HN 1.143 nan 8.150 nan 0.000 0.498 111 C N 1.732 121.085 119.300 0.088 0.000 2.536 111 C HA 0.780 5.239 4.460 -0.002 0.000 0.396 111 C C 0.856 175.870 174.990 0.040 0.000 1.279 111 C CA 0.377 59.428 59.018 0.056 0.000 2.148 111 C CB -0.047 27.759 27.740 0.112 0.000 2.584 111 C HN 1.083 nan 8.230 nan 0.000 0.579 112 A N 2.065 124.876 122.820 -0.015 0.000 2.574 112 A HA 0.828 5.147 4.320 -0.002 0.000 0.297 112 A C -0.933 176.666 177.584 0.024 0.000 1.062 112 A CA -0.402 51.626 52.037 -0.015 0.000 0.686 112 A CB 1.161 20.054 19.000 -0.179 0.000 1.285 112 A HN 1.582 nan 8.150 nan 0.000 0.403 113 V N -0.955 119.003 119.914 0.073 0.000 2.789 113 V HA 0.844 4.963 4.120 -0.002 0.000 0.311 113 V C -0.476 175.670 176.094 0.086 0.000 1.073 113 V CA -0.843 61.495 62.300 0.065 0.000 0.921 113 V CB 1.579 33.461 31.823 0.098 0.000 1.009 113 V HN 0.879 nan 8.190 nan 0.000 0.426 114 M N 4.208 123.827 119.600 0.032 0.000 2.336 114 M HA 0.790 5.269 4.480 -0.002 0.000 0.342 114 M C -0.031 176.287 176.300 0.029 0.000 1.128 114 M CA -0.183 55.164 55.300 0.079 0.000 1.016 114 M CB 2.226 34.890 32.600 0.107 0.000 1.665 114 M HN 1.081 nan 8.290 nan 0.000 0.445 115 T N -0.656 113.966 114.554 0.112 0.000 2.816 115 T HA 0.872 5.221 4.350 -0.002 0.000 0.299 115 T C -0.887 173.912 174.700 0.164 0.000 1.230 115 T CA -0.759 61.417 62.100 0.127 0.000 1.007 115 T CB 2.065 71.007 68.868 0.124 0.000 1.289 115 T HN 0.753 nan 8.240 nan 0.000 0.508 116 A N 0.807 123.722 122.820 0.158 0.000 3.367 116 A HA 0.648 4.967 4.320 -0.002 0.000 0.208 116 A C 0.093 177.767 177.584 0.149 0.000 1.043 116 A CA -0.149 52.007 52.037 0.197 0.000 1.079 116 A CB -0.591 18.542 19.000 0.222 0.000 1.314 116 A HN 0.774 nan 8.150 nan 0.000 0.668 117 D N -1.686 118.749 120.400 0.059 0.000 1.598 117 D HA -0.123 4.516 4.640 -0.002 0.000 0.258 117 D C 0.339 176.569 176.300 -0.117 0.000 0.571 117 D CA 0.931 54.910 54.000 -0.036 0.000 1.076 117 D CB -1.312 39.486 40.800 -0.003 0.000 1.466 117 D HN 0.499 nan 8.370 nan 0.000 0.800 118 C N 1.772 121.061 119.300 -0.019 0.000 2.727 118 C HA 0.403 4.861 4.460 -0.002 0.000 0.401 118 C C 0.874 175.840 174.990 -0.040 0.000 1.294 118 C CA -0.400 58.605 59.018 -0.023 0.000 2.134 118 C CB -0.340 27.483 27.740 0.138 0.000 2.724 118 C HN 0.371 nan 8.230 nan 0.000 0.677 119 L N 5.680 126.856 121.223 -0.078 0.000 2.313 119 L HA 0.395 4.734 4.340 -0.002 0.000 0.282 119 L C -2.298 174.581 176.870 0.014 0.000 1.092 119 L CA -1.054 53.748 54.840 -0.063 0.000 0.831 119 L CB 0.401 42.405 42.059 -0.092 0.000 1.159 119 L HN 0.446 nan 8.230 nan 0.000 0.442 120 P HA 0.356 nan 4.420 nan 0.000 0.296 120 P C -1.476 175.832 177.300 0.014 0.000 1.306 120 P CA -0.410 62.726 63.100 0.061 0.000 0.818 120 P CB 1.715 33.454 31.700 0.065 0.000 0.969 121 V N 4.586 124.515 119.914 0.025 0.000 2.531 121 V HA 0.391 4.510 4.120 -0.002 0.000 0.301 121 V C 0.030 176.066 176.094 -0.097 0.000 1.034 121 V CA -0.569 61.670 62.300 -0.103 0.000 0.865 121 V CB 1.605 33.344 31.823 -0.139 0.000 0.995 121 V HN 0.372 nan 8.190 nan 0.000 0.424 122 L N 4.682 125.803 121.223 -0.170 0.000 2.331 122 L HA 0.714 5.053 4.340 -0.002 0.000 0.275 122 L C -1.003 175.835 176.870 -0.054 0.000 1.022 122 L CA -0.337 54.501 54.840 -0.005 0.000 0.812 122 L CB 1.700 43.741 42.059 -0.031 0.000 1.257 122 L HN 0.459 nan 8.230 nan 0.000 0.435 123 F N 0.945 121.091 119.950 0.327 0.000 2.588 123 F HA 0.689 5.215 4.527 -0.002 0.000 0.314 123 F C 0.024 175.998 175.800 0.290 0.000 1.069 123 F CA -0.635 57.570 58.000 0.343 0.000 0.931 123 F CB 2.100 41.216 39.000 0.194 0.000 1.260 123 F HN 0.623 nan 8.300 nan 0.000 0.465 124 C N 0.012 119.529 119.300 0.362 0.000 3.306 124 C HA 0.738 5.197 4.460 -0.002 0.000 0.335 124 C C -1.909 173.093 174.990 0.020 0.000 1.382 124 C CA -0.945 58.132 59.018 0.099 0.000 1.254 124 C CB 1.467 29.142 27.740 -0.108 0.000 1.555 124 C HN 0.886 nan 8.230 nan 0.000 0.463 125 D N 1.001 121.383 120.400 -0.029 0.000 2.272 125 D HA 0.411 5.050 4.640 -0.002 0.000 0.247 125 D C 0.848 177.089 176.300 -0.100 0.000 0.990 125 D CA -0.668 53.312 54.000 -0.034 0.000 0.931 125 D CB 0.903 41.697 40.800 -0.010 0.000 1.195 125 D HN 0.594 nan 8.370 nan 0.000 0.477 126 R N 0.899 121.349 120.500 -0.083 0.000 2.105 126 R HA -0.100 4.239 4.340 -0.002 0.000 0.239 126 R C 1.641 177.879 176.300 -0.103 0.000 1.135 126 R CA 1.550 57.586 56.100 -0.107 0.000 0.967 126 R CB -0.952 29.309 30.300 -0.065 0.000 0.861 126 R HN 0.657 nan 8.270 nan 0.000 0.442 127 A N 0.071 122.847 122.820 -0.072 0.000 2.169 127 A HA 0.230 4.549 4.320 -0.002 0.000 0.212 127 A C 1.134 178.678 177.584 -0.068 0.000 1.153 127 A CA 0.771 52.771 52.037 -0.062 0.000 0.756 127 A CB -0.072 18.904 19.000 -0.040 0.000 0.813 127 A HN 0.412 nan 8.150 nan 0.000 0.471 128 G N -0.204 108.547 108.800 -0.082 0.000 2.368 128 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.290 128 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.290 128 G C 0.547 175.421 174.900 -0.043 0.000 1.098 128 G CA 1.119 46.171 45.100 -0.079 0.000 1.073 128 G HN 1.345 nan 8.290 nan 0.000 0.511 129 T N -4.212 110.325 114.554 -0.028 0.000 2.975 129 T HA 0.732 5.081 4.350 -0.002 0.000 0.261 129 T C 0.794 175.496 174.700 0.003 0.000 0.984 129 T CA 1.149 63.242 62.100 -0.011 0.000 0.911 129 T CB 0.945 69.807 68.868 -0.010 0.000 1.127 129 T HN 1.991 nan 8.240 nan 0.000 0.514 130 A N 0.970 123.795 122.820 0.008 0.000 2.574 130 A HA 0.782 5.101 4.320 -0.002 0.000 0.297 130 A C -0.842 176.776 177.584 0.056 0.000 1.062 130 A CA -0.501 51.553 52.037 0.029 0.000 0.686 130 A CB 1.706 20.719 19.000 0.021 0.000 1.285 130 A HN 1.068 nan 8.150 nan 0.000 0.403 131 V N -2.154 117.812 119.914 0.086 0.000 3.160 131 V HA 1.075 5.194 4.120 -0.002 0.000 0.310 131 V C -0.179 176.014 176.094 0.165 0.000 1.181 131 V CA -0.380 62.008 62.300 0.148 0.000 1.047 131 V CB 1.214 33.127 31.823 0.149 0.000 1.068 131 V HN 2.691 nan 8.190 nan 0.000 0.441 132 A N 0.590 123.561 122.820 0.252 0.000 2.597 132 A HA 1.032 5.351 4.320 -0.002 0.000 0.292 132 A C -0.701 177.091 177.584 0.347 0.000 1.057 132 A CA -0.272 51.910 52.037 0.242 0.000 0.674 132 A CB 1.262 20.351 19.000 0.148 0.000 1.278 132 A HN 2.661 nan 8.150 nan 0.000 0.416 133 A N 0.040 123.021 122.820 0.267 0.000 2.398 133 A HA 0.950 5.269 4.320 -0.002 0.000 0.301 133 A C -0.312 177.415 177.584 0.239 0.000 1.041 133 A CA 0.122 52.311 52.037 0.253 0.000 0.711 133 A CB 1.263 20.363 19.000 0.166 0.000 1.240 133 A HN 2.542 nan 8.150 nan 0.000 0.420 134 A N 1.609 124.593 122.820 0.274 0.000 2.371 134 A HA 0.680 4.999 4.320 -0.002 0.000 0.311 134 A C -0.722 176.983 177.584 0.201 0.000 1.068 134 A CA -0.455 51.724 52.037 0.237 0.000 0.744 134 A CB 0.770 19.963 19.000 0.321 0.000 1.239 134 A HN 1.029 nan 8.150 nan 0.000 0.435 135 H N 2.385 121.483 119.070 0.046 0.000 2.761 135 H HA 0.548 5.104 4.556 -0.001 0.000 0.284 135 H C -0.303 175.023 175.328 -0.004 0.000 1.105 135 H CA -0.063 55.981 56.048 -0.006 0.000 1.352 135 H CB 0.782 30.498 29.762 -0.076 0.000 1.423 135 H HN 0.663 nan 8.280 nan 0.000 0.464 136 A N 5.333 128.056 122.820 -0.161 0.000 2.937 136 A HA 0.377 4.696 4.320 -0.002 0.000 0.338 136 A C 0.785 178.260 177.584 -0.181 0.000 1.273 136 A CA -0.200 51.745 52.037 -0.153 0.000 0.937 136 A CB -0.074 18.929 19.000 0.006 0.000 1.133 136 A HN 0.830 nan 8.150 nan 0.000 0.491 137 G N 0.417 109.010 108.800 -0.346 0.000 2.621 137 G HA2 0.311 4.270 3.960 -0.002 0.000 0.271 137 G HA3 0.311 4.270 3.960 -0.002 0.000 0.271 137 G C 0.986 175.946 174.900 0.101 0.000 1.236 137 G CA -0.043 45.011 45.100 -0.077 0.000 0.958 137 G HN 0.925 nan 8.290 nan 0.000 0.512 138 W N -0.160 121.252 121.300 0.187 0.000 2.374 138 W HA -0.070 4.589 4.660 -0.002 0.000 0.288 138 W C 1.793 178.422 176.519 0.183 0.000 1.218 138 W CA 0.524 58.081 57.345 0.353 0.000 1.245 138 W CB -0.401 29.362 29.460 0.504 0.000 1.126 138 W HN 0.508 nan 8.180 nan 0.000 0.545 139 R N 0.830 120.857 120.500 -0.788 0.000 2.066 139 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 139 R C 2.950 179.045 176.300 -0.341 0.000 1.131 139 R CA 1.921 57.510 56.100 -0.851 0.000 0.955 139 R CB -1.128 28.619 30.300 -0.923 0.000 0.851 139 R HN 0.313 nan 8.270 nan 0.000 0.432 140 G N 0.993 109.670 108.800 -0.205 0.000 2.422 140 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 140 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 140 G C 1.318 176.188 174.900 -0.049 0.000 1.140 140 G CA 0.215 45.241 45.100 -0.122 0.000 0.775 140 G HN 0.120 nan 8.290 nan 0.000 0.545 141 L N 1.329 122.571 121.223 0.031 0.000 2.027 141 L HA 0.201 4.540 4.340 -0.002 0.000 0.206 141 L C 3.005 179.953 176.870 0.130 0.000 1.074 141 L CA 2.156 57.098 54.840 0.171 0.000 0.745 141 L CB -0.666 41.611 42.059 0.363 0.000 0.898 141 L HN 0.208 nan 8.230 nan 0.000 0.433 142 A N -0.975 121.769 122.820 -0.126 0.000 2.015 142 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 142 A C 2.204 179.647 177.584 -0.235 0.000 1.163 142 A CA 1.174 52.892 52.037 -0.531 0.000 0.646 142 A CB -1.252 17.084 19.000 -1.106 0.000 0.806 142 A HN 0.523 nan 8.150 nan 0.000 0.448 143 G N -1.653 107.050 108.800 -0.162 0.000 2.623 143 G HA2 0.339 4.298 3.960 -0.002 0.000 0.214 143 G HA3 0.339 4.298 3.960 -0.002 0.000 0.214 143 G C 1.064 175.930 174.900 -0.057 0.000 1.138 143 G CA 0.606 45.639 45.100 -0.111 0.000 0.794 143 G HN 1.650 nan 8.290 nan 0.000 0.535 144 G N -1.029 107.756 108.800 -0.024 0.000 2.151 144 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.156 144 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.156 144 G C 0.938 175.843 174.900 0.009 0.000 1.017 144 G CA 0.464 45.566 45.100 0.004 0.000 0.686 144 G HN 0.718 nan 8.290 nan 0.000 0.503 145 V N 0.527 120.450 119.914 0.013 0.000 2.407 145 V HA -0.051 4.068 4.120 -0.002 0.000 0.248 145 V C 2.645 178.766 176.094 0.045 0.000 1.055 145 V CA 2.657 64.969 62.300 0.019 0.000 1.049 145 V CB -0.246 31.587 31.823 0.016 0.000 0.662 145 V HN 0.535 nan 8.190 nan 0.000 0.455 146 L N -0.740 120.538 121.223 0.091 0.000 2.056 146 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 146 L C 2.669 179.557 176.870 0.030 0.000 1.078 146 L CA 1.761 56.688 54.840 0.145 0.000 0.749 146 L CB -0.699 41.509 42.059 0.248 0.000 0.901 146 L HN 0.318 nan 8.230 nan 0.000 0.433 147 Q N 0.080 119.899 119.800 0.032 0.000 2.084 147 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 147 Q C 2.028 178.003 176.000 -0.042 0.000 0.978 147 Q CA 1.467 57.270 55.803 -0.001 0.000 0.844 147 Q CB -0.244 28.502 28.738 0.013 0.000 0.898 147 Q HN 0.408 nan 8.270 nan 0.000 0.426 148 N N -0.732 117.946 118.700 -0.037 0.000 2.244 148 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 148 N C 1.569 177.027 175.510 -0.088 0.000 1.016 148 N CA 1.523 54.544 53.050 -0.049 0.000 0.866 148 N CB -0.386 38.082 38.487 -0.032 0.000 0.980 148 N HN 0.236 nan 8.380 nan 0.000 0.430 149 T N 1.645 116.121 114.554 -0.129 0.000 2.737 149 T HA 0.055 4.404 4.350 -0.002 0.000 0.265 149 T C 2.110 176.611 174.700 -0.332 0.000 1.038 149 T CA 0.558 62.521 62.100 -0.228 0.000 1.144 149 T CB -0.160 68.525 68.868 -0.305 0.000 0.866 149 T HN 0.150 nan 8.240 nan 0.000 0.434 150 I N 1.433 121.778 120.570 -0.376 0.000 2.208 150 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 150 I C 2.890 178.913 176.117 -0.155 0.000 1.097 150 I CA 1.246 62.364 61.300 -0.303 0.000 1.363 150 I CB -0.449 37.447 38.000 -0.174 0.000 1.051 150 I HN 0.202 nan 8.210 nan 0.000 0.413 151 A N 0.577 123.331 122.820 -0.109 0.000 1.902 151 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 151 A C 2.504 180.050 177.584 -0.064 0.000 1.181 151 A CA 1.771 53.767 52.037 -0.067 0.000 0.623 151 A CB -0.823 18.148 19.000 -0.048 0.000 0.818 151 A HN 0.439 nan 8.150 nan 0.000 0.443 152 A N -0.769 122.005 122.820 -0.077 0.000 2.067 152 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 152 A C 2.143 179.694 177.584 -0.055 0.000 1.158 152 A CA 1.553 53.555 52.037 -0.059 0.000 0.661 152 A CB -0.540 18.426 19.000 -0.058 0.000 0.801 152 A HN 0.549 nan 8.150 nan 0.000 0.452 153 M N -1.317 118.237 119.600 -0.077 0.000 2.319 153 M HA -0.031 4.448 4.480 -0.002 0.000 0.265 153 M C 0.217 176.497 176.300 -0.032 0.000 1.068 153 M CA 1.033 56.300 55.300 -0.055 0.000 1.118 153 M CB -0.127 32.428 32.600 -0.076 0.000 1.395 153 M HN 0.302 nan 8.290 nan 0.000 0.435 154 K N 0.526 120.905 120.400 -0.034 0.000 3.071 154 K HA -0.139 4.180 4.320 -0.002 0.000 0.265 154 K C -0.904 175.687 176.600 -0.014 0.000 1.060 154 K CA 0.396 56.670 56.287 -0.021 0.000 0.767 154 K CB -2.320 30.170 32.500 -0.016 0.000 1.241 154 K HN 0.421 nan 8.250 nan 0.000 0.486 155 V N -3.721 116.185 119.914 -0.013 0.000 2.914 155 V HA 0.610 4.729 4.120 -0.002 0.000 0.314 155 V C -2.527 173.568 176.094 0.001 0.000 1.084 155 V CA -2.770 59.528 62.300 -0.003 0.000 0.963 155 V CB 1.706 33.530 31.823 0.003 0.000 1.025 155 V HN -0.155 nan 8.190 nan 0.000 0.432 156 P HA 0.229 nan 4.420 nan 0.000 0.263 156 P C -2.230 175.084 177.300 0.022 0.000 1.195 156 P CA -0.740 62.366 63.100 0.011 0.000 0.762 156 P CB 0.202 31.908 31.700 0.009 0.000 0.799 157 P HA -0.184 nan 4.420 nan 0.000 0.216 157 P C 1.489 178.822 177.300 0.055 0.000 1.150 157 P CA 0.858 63.985 63.100 0.045 0.000 0.843 157 P CB 0.029 31.753 31.700 0.039 0.000 0.787 158 V N 0.157 120.095 119.914 0.039 0.000 2.720 158 V HA -0.195 3.924 4.120 -0.002 0.000 0.256 158 V C 1.643 177.762 176.094 0.040 0.000 1.082 158 V CA 1.853 64.176 62.300 0.038 0.000 1.101 158 V CB -0.872 30.967 31.823 0.026 0.000 0.693 158 V HN 0.171 nan 8.190 nan 0.000 0.479 159 E N -0.711 119.510 120.200 0.035 0.000 2.479 159 E HA 0.161 4.510 4.350 -0.002 0.000 0.193 159 E C 0.533 177.157 176.600 0.040 0.000 1.049 159 E CA -0.134 56.282 56.400 0.026 0.000 0.870 159 E CB 0.247 29.954 29.700 0.011 0.000 0.944 159 E HN 0.548 nan 8.360 nan 0.000 0.492 160 M N 1.399 121.044 119.600 0.076 0.000 2.342 160 M HA 0.375 4.854 4.480 -0.002 0.000 0.332 160 M C -0.021 176.381 176.300 0.169 0.000 1.166 160 M CA -0.199 55.178 55.300 0.129 0.000 1.086 160 M CB 1.243 33.952 32.600 0.183 0.000 1.541 160 M HN -0.056 nan 8.290 nan 0.000 0.462 161 M N 1.104 120.834 119.600 0.216 0.000 2.446 161 M HA 0.906 5.385 4.480 -0.002 0.000 0.294 161 M C -1.720 174.846 176.300 0.444 0.000 1.158 161 M CA -0.829 54.658 55.300 0.311 0.000 0.899 161 M CB 2.257 35.015 32.600 0.263 0.000 1.687 161 M HN 0.618 nan 8.290 nan 0.000 0.455 162 A N 2.036 125.097 122.820 0.401 0.000 2.365 162 A HA 0.784 5.103 4.320 -0.002 0.000 0.318 162 A C -2.258 175.472 177.584 0.243 0.000 1.091 162 A CA -0.547 51.569 52.037 0.132 0.000 0.763 162 A CB 1.388 20.250 19.000 -0.231 0.000 1.248 162 A HN 0.880 nan 8.150 nan 0.000 0.442 163 Y N 2.200 122.386 120.300 -0.190 0.000 2.341 163 Y HA 0.588 5.137 4.550 -0.002 0.000 0.338 163 Y C -0.907 174.825 175.900 -0.278 0.000 0.965 163 Y CA -0.892 57.006 58.100 -0.336 0.000 1.108 163 Y CB 1.359 39.234 38.460 -0.976 0.000 1.180 163 Y HN 0.567 nan 8.280 nan 0.000 0.458 164 L N 7.265 128.055 121.223 -0.721 0.000 2.261 164 L HA 0.459 4.798 4.340 -0.002 0.000 0.289 164 L C 0.977 177.451 176.870 -0.660 0.000 1.059 164 L CA -0.463 54.088 54.840 -0.482 0.000 0.816 164 L CB 0.364 42.241 42.059 -0.302 0.000 1.191 164 L HN 0.871 nan 8.230 nan 0.000 0.431 165 G N 4.025 112.648 108.800 -0.295 0.000 2.588 165 G HA2 0.313 4.272 3.960 -0.002 0.000 0.278 165 G HA3 0.313 4.272 3.960 -0.002 0.000 0.278 165 G C -2.442 172.419 174.900 -0.065 0.000 1.307 165 G CA -0.979 44.042 45.100 -0.132 0.000 1.016 165 G HN 0.408 nan 8.290 nan 0.000 0.503 166 P HA 0.351 nan 4.420 nan 0.000 0.266 166 P C -0.490 176.665 177.300 -0.242 0.000 1.215 166 P CA 0.274 63.164 63.100 -0.350 0.000 0.763 166 P CB 1.158 32.130 31.700 -1.214 0.000 0.806 167 A N 4.525 127.291 122.820 -0.090 0.000 2.552 167 A HA 0.594 4.913 4.320 -0.002 0.000 0.288 167 A C -0.680 176.784 177.584 -0.199 0.000 1.193 167 A CA -1.036 50.885 52.037 -0.194 0.000 0.713 167 A CB 0.970 19.776 19.000 -0.323 0.000 1.305 167 A HN 0.559 nan 8.150 nan 0.000 0.424 168 I N 1.620 122.031 120.570 -0.265 0.000 2.496 168 I HA 0.339 4.508 4.170 -0.002 0.000 0.285 168 I C 0.815 176.791 176.117 -0.235 0.000 1.080 168 I CA 0.094 61.276 61.300 -0.197 0.000 1.404 168 I CB 0.929 38.783 38.000 -0.244 0.000 1.403 168 I HN 0.783 nan 8.210 nan 0.000 0.539 169 S N 5.865 121.521 115.700 -0.074 0.000 2.632 169 S HA 0.434 4.903 4.470 -0.002 0.000 0.267 169 S C 1.249 175.860 174.600 0.020 0.000 1.276 169 S CA -0.162 58.018 58.200 -0.033 0.000 0.998 169 S CB 1.672 64.929 63.200 0.094 0.000 0.953 169 S HN 0.854 nan 8.310 nan 0.000 0.547 170 A N 1.273 124.105 122.820 0.019 0.000 1.903 170 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 170 A C 1.834 179.458 177.584 0.066 0.000 1.191 170 A CA 2.095 54.154 52.037 0.037 0.000 0.638 170 A CB -1.382 17.621 19.000 0.004 0.000 0.823 170 A HN 0.939 nan 8.150 nan 0.000 0.451 171 D N -0.497 119.939 120.400 0.060 0.000 2.190 171 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 171 D C 1.826 178.170 176.300 0.073 0.000 0.992 171 D CA 1.666 55.701 54.000 0.058 0.000 0.854 171 D CB -0.113 40.718 40.800 0.052 0.000 0.936 171 D HN 0.520 nan 8.370 nan 0.000 0.462 172 A N -0.496 122.383 122.820 0.098 0.000 2.288 172 A HA 0.061 4.380 4.320 -0.002 0.000 0.216 172 A C 0.485 178.193 177.584 0.206 0.000 1.199 172 A CA -0.392 51.716 52.037 0.119 0.000 0.891 172 A CB 0.185 19.244 19.000 0.099 0.000 0.923 172 A HN 0.065 nan 8.150 nan 0.000 0.500 173 F N 2.151 122.101 119.950 0.000 0.000 2.351 173 F HA 0.404 4.930 4.527 -0.001 0.000 0.362 173 F C 0.162 175.974 175.800 0.020 0.000 1.131 173 F CA -1.675 56.326 58.000 0.002 0.000 1.187 173 F CB -0.122 38.851 39.000 -0.046 0.000 1.434 173 F HN 0.276 nan 8.300 nan 0.000 0.553 174 E N 5.205 125.413 120.200 0.014 0.000 2.200 174 E HA 0.547 4.896 4.350 -0.002 0.000 0.283 174 E C -1.128 175.343 176.600 -0.215 0.000 1.015 174 E CA -0.514 55.834 56.400 -0.088 0.000 0.819 174 E CB 1.222 30.922 29.700 -0.001 0.000 1.081 174 E HN 0.474 nan 8.360 nan 0.000 0.397 175 V N 0.939 120.724 119.914 -0.215 0.000 3.158 175 V HA 0.895 5.014 4.120 -0.002 0.000 0.311 175 V C 0.241 176.343 176.094 0.014 0.000 1.181 175 V CA -0.445 61.726 62.300 -0.215 0.000 1.054 175 V CB 1.319 32.885 31.823 -0.429 0.000 1.085 175 V HN 0.665 nan 8.190 nan 0.000 0.446 176 G N -0.734 108.051 108.800 -0.025 0.000 2.642 176 G HA2 0.454 4.413 3.960 -0.002 0.000 0.291 176 G HA3 0.454 4.413 3.960 -0.002 0.000 0.291 176 G C 0.086 175.055 174.900 0.115 0.000 1.345 176 G CA 0.039 45.180 45.100 0.070 0.000 1.043 176 G HN 0.852 nan 8.290 nan 0.000 0.528 177 Q N -0.263 119.610 119.800 0.122 0.000 2.226 177 Q HA -0.107 4.232 4.340 -0.002 0.000 0.204 177 Q C 2.088 178.085 176.000 -0.006 0.000 0.975 177 Q CA 2.332 58.176 55.803 0.069 0.000 0.866 177 Q CB -0.098 28.668 28.738 0.048 0.000 0.915 177 Q HN 0.709 nan 8.270 nan 0.000 0.440 178 D N -1.258 119.120 120.400 -0.037 0.000 2.097 178 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 178 D C 1.696 177.916 176.300 -0.133 0.000 0.984 178 D CA 1.451 55.423 54.000 -0.047 0.000 0.826 178 D CB -0.596 40.192 40.800 -0.021 0.000 0.973 178 D HN 0.240 nan 8.370 nan 0.000 0.460 179 V N 0.385 120.102 119.914 -0.328 0.000 2.358 179 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 179 V C 2.419 178.443 176.094 -0.116 0.000 1.047 179 V CA 1.496 63.519 62.300 -0.462 0.000 1.035 179 V CB -0.937 30.500 31.823 -0.644 0.000 0.658 179 V HN 0.063 nan 8.190 nan 0.000 0.452 180 F N 1.732 121.380 119.950 -0.504 0.000 2.069 180 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 180 F C 2.227 177.707 175.800 -0.534 0.000 1.113 180 F CA 2.235 59.629 58.000 -1.011 0.000 1.214 180 F CB -0.351 37.858 39.000 -1.318 0.000 0.978 180 F HN 0.213 nan 8.300 nan 0.000 0.474 181 D N 0.441 120.804 120.400 -0.061 0.000 2.144 181 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 181 D C 2.371 178.626 176.300 -0.074 0.000 0.978 181 D CA 1.327 55.306 54.000 -0.035 0.000 0.833 181 D CB -0.741 40.079 40.800 0.033 0.000 0.961 181 D HN 0.395 nan 8.370 nan 0.000 0.470 182 A N -0.292 122.501 122.820 -0.044 0.000 2.024 182 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 182 A C 1.805 179.260 177.584 -0.214 0.000 1.164 182 A CA 1.161 53.153 52.037 -0.074 0.000 0.643 182 A CB -0.574 18.462 19.000 0.060 0.000 0.806 182 A HN 0.166 nan 8.150 nan 0.000 0.451 183 F N -1.688 118.217 119.950 -0.076 0.000 2.399 183 F HA 0.029 4.555 4.527 -0.002 0.000 0.282 183 F C 2.493 178.183 175.800 -0.184 0.000 1.027 183 F CA 0.811 58.770 58.000 -0.069 0.000 1.333 183 F CB -0.593 38.432 39.000 0.041 0.000 1.132 183 F HN 0.153 nan 8.300 nan 0.000 0.590 184 C N -0.290 118.876 119.300 -0.224 0.000 2.448 184 C HA -0.057 4.402 4.460 -0.002 0.000 0.280 184 C C 2.626 177.526 174.990 -0.150 0.000 1.398 184 C CA 1.256 60.078 59.018 -0.326 0.000 1.774 184 C CB -1.315 25.897 27.740 -0.879 0.000 1.888 184 C HN 0.483 nan 8.230 nan 0.000 0.519 185 T N 2.085 116.580 114.554 -0.099 0.000 2.732 185 T HA -0.073 4.276 4.350 -0.002 0.000 0.261 185 T C 0.069 174.755 174.700 -0.023 0.000 1.040 185 T CA 1.767 63.846 62.100 -0.035 0.000 1.145 185 T CB -1.170 67.687 68.868 -0.017 0.000 0.866 185 T HN 0.507 nan 8.240 nan 0.000 0.427 186 P HA 0.167 nan 4.420 nan 0.000 0.231 186 P C 0.307 177.608 177.300 0.003 0.000 1.168 186 P CA 0.714 63.808 63.100 -0.010 0.000 0.779 186 P CB 0.161 31.851 31.700 -0.017 0.000 0.844 187 M N -0.076 119.528 119.600 0.006 0.000 1.949 187 M HA 0.351 4.829 4.480 -0.002 0.000 0.234 187 M C -2.403 173.896 176.300 -0.001 0.000 0.855 187 M CA -2.351 52.963 55.300 0.023 0.000 0.800 187 M CB 1.953 34.593 32.600 0.067 0.000 1.697 187 M HN -0.322 nan 8.290 nan 0.000 0.357 188 P HA -0.244 nan 4.420 nan 0.000 0.217 188 P C 1.001 178.294 177.300 -0.011 0.000 1.151 188 P CA 1.582 64.672 63.100 -0.018 0.000 0.849 188 P CB -0.029 31.672 31.700 0.003 0.000 0.787 189 E N -0.119 120.085 120.200 0.006 0.000 2.333 189 E HA -0.140 4.209 4.350 -0.002 0.000 0.198 189 E C 1.711 178.318 176.600 0.012 0.000 1.007 189 E CA 1.349 57.757 56.400 0.013 0.000 0.845 189 E CB -1.018 28.693 29.700 0.017 0.000 0.766 189 E HN 0.178 nan 8.360 nan 0.000 0.507 190 A N 1.605 124.429 122.820 0.007 0.000 2.121 190 A HA 0.152 4.471 4.320 -0.002 0.000 0.218 190 A C 2.414 180.026 177.584 0.047 0.000 1.154 190 A CA 1.234 53.283 52.037 0.021 0.000 0.679 190 A CB -0.480 18.564 19.000 0.073 0.000 0.795 190 A HN 0.387 nan 8.150 nan 0.000 0.458 191 A N 0.072 122.880 122.820 -0.020 0.000 2.070 191 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 191 A C 2.299 179.977 177.584 0.157 0.000 1.159 191 A CA 2.145 54.202 52.037 0.033 0.000 0.656 191 A CB -1.257 17.780 19.000 0.063 0.000 0.800 191 A HN 0.774 nan 8.150 nan 0.000 0.453 192 T N -2.992 111.614 114.554 0.086 0.000 3.007 192 T HA 0.211 4.560 4.350 -0.002 0.000 0.270 192 T C 1.407 176.128 174.700 0.035 0.000 1.107 192 T CA 1.187 63.326 62.100 0.065 0.000 1.118 192 T CB -0.223 68.664 68.868 0.031 0.000 0.889 192 T HN 0.553 nan 8.240 nan 0.000 0.506 193 A N -0.157 122.661 122.820 -0.005 0.000 2.345 193 A HA 0.585 4.904 4.320 -0.002 0.000 0.225 193 A C -0.008 177.359 177.584 -0.361 0.000 1.243 193 A CA -0.521 51.400 52.037 -0.192 0.000 0.875 193 A CB -0.227 18.572 19.000 -0.335 0.000 0.929 193 A HN 0.473 nan 8.150 nan 0.000 0.502 194 F N -0.529 119.400 119.950 -0.035 0.000 2.532 194 F HA 0.505 5.031 4.527 -0.002 0.000 0.321 194 F C 0.128 176.033 175.800 0.175 0.000 1.089 194 F CA -0.793 57.241 58.000 0.057 0.000 0.926 194 F CB 1.739 40.775 39.000 0.060 0.000 1.168 194 F HN 0.150 nan 8.300 nan 0.000 0.459 195 E N 1.719 122.145 120.200 0.376 0.000 2.185 195 E HA 0.501 4.850 4.350 -0.002 0.000 0.261 195 E C -0.329 176.448 176.600 0.295 0.000 0.879 195 E CA -0.734 55.832 56.400 0.276 0.000 0.756 195 E CB 1.473 31.255 29.700 0.136 0.000 1.152 195 E HN 0.833 nan 8.360 nan 0.000 0.416 196 G N 4.114 113.055 108.800 0.234 0.000 2.365 196 G HA2 0.276 4.235 3.960 -0.002 0.000 0.249 196 G HA3 0.276 4.235 3.960 -0.002 0.000 0.249 196 G C 0.654 175.485 174.900 -0.115 0.000 1.288 196 G CA -0.277 44.778 45.100 -0.075 0.000 0.887 196 G HN 0.700 nan 8.290 nan 0.000 0.524 197 I N 0.347 120.788 120.570 -0.214 0.000 3.947 197 I HA 0.560 4.729 4.170 -0.002 0.000 0.327 197 I C 0.707 176.724 176.117 -0.165 0.000 1.519 197 I CA -0.119 61.100 61.300 -0.134 0.000 1.122 197 I CB -0.079 37.870 38.000 -0.086 0.000 1.146 197 I HN 0.911 nan 8.210 nan 0.000 0.442 198 G N 1.033 109.690 108.800 -0.237 0.000 2.699 198 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 198 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 198 G C 0.136 174.900 174.900 -0.227 0.000 1.301 198 G CA -0.211 44.766 45.100 -0.206 0.000 0.816 198 G HN 0.800 nan 8.290 nan 0.000 0.595 199 S N -1.204 114.386 115.700 -0.184 0.000 3.521 199 S HA 0.133 4.602 4.470 -0.002 0.000 0.328 199 S C 2.693 177.174 174.600 -0.198 0.000 1.165 199 S CA 2.128 60.234 58.200 -0.157 0.000 0.941 199 S CB -1.293 61.837 63.200 -0.117 0.000 0.951 199 S HN 3.117 nan 8.310 nan 0.000 0.539 200 G N -0.555 108.065 108.800 -0.299 0.000 2.143 200 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.248 200 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.248 200 G C -0.178 174.455 174.900 -0.445 0.000 0.991 200 G CA 0.743 45.638 45.100 -0.342 0.000 0.689 200 G HN 0.652 nan 8.290 nan 0.000 0.522 201 K N -0.598 119.480 120.400 -0.537 0.000 2.156 201 K HA 0.859 5.178 4.320 -0.002 0.000 0.250 201 K C -0.333 175.862 176.600 -0.675 0.000 0.955 201 K CA -0.619 55.430 56.287 -0.398 0.000 0.855 201 K CB 1.342 33.725 32.500 -0.196 0.000 1.101 201 K HN 0.131 nan 8.250 nan 0.000 0.434 202 F N 0.194 120.120 119.950 -0.040 0.000 2.613 202 F HA 0.448 4.974 4.527 -0.002 0.000 0.314 202 F C -0.179 175.622 175.800 0.001 0.000 1.075 202 F CA -1.062 56.960 58.000 0.036 0.000 0.945 202 F CB 1.383 40.506 39.000 0.206 0.000 1.310 202 F HN 0.004 nan 8.300 nan 0.000 0.467 203 L N 2.451 123.804 121.223 0.217 0.000 2.265 203 L HA 0.698 5.037 4.340 -0.002 0.000 0.289 203 L C -0.238 176.630 176.870 -0.002 0.000 1.033 203 L CA -0.765 54.116 54.840 0.067 0.000 0.814 203 L CB 1.245 43.338 42.059 0.056 0.000 1.203 203 L HN 0.756 nan 8.230 nan 0.000 0.423 204 A N 2.353 125.065 122.820 -0.180 0.000 2.290 204 A HA 0.358 4.677 4.320 -0.002 0.000 0.310 204 A C -0.587 176.848 177.584 -0.249 0.000 1.202 204 A CA -0.495 51.258 52.037 -0.474 0.000 0.837 204 A CB 0.704 19.325 19.000 -0.633 0.000 1.139 204 A HN 0.641 nan 8.150 nan 0.000 0.509 205 D N 3.219 123.376 120.400 -0.404 0.000 2.485 205 D HA 0.298 4.937 4.640 -0.002 0.000 0.221 205 D C 0.925 177.046 176.300 -0.299 0.000 1.112 205 D CA -0.208 53.645 54.000 -0.245 0.000 0.911 205 D CB 0.468 41.161 40.800 -0.179 0.000 1.019 205 D HN 0.467 nan 8.370 nan 0.000 0.516 206 L N 3.058 124.112 121.223 -0.282 0.000 2.079 206 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 206 L C 1.577 178.306 176.870 -0.234 0.000 1.081 206 L CA 0.970 55.635 54.840 -0.292 0.000 0.752 206 L CB -0.357 41.494 42.059 -0.347 0.000 0.896 206 L HN 0.456 nan 8.230 nan 0.000 0.433 207 Y N -0.258 119.967 120.300 -0.125 0.000 2.163 207 Y HA -0.189 4.359 4.550 -0.002 0.000 0.288 207 Y C 2.643 178.468 175.900 -0.125 0.000 1.136 207 Y CA 0.818 58.842 58.100 -0.126 0.000 1.147 207 Y CB -1.113 37.273 38.460 -0.122 0.000 0.987 207 Y HN 0.104 nan 8.280 nan 0.000 0.509 208 A N 0.007 122.838 122.820 0.019 0.000 1.933 208 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 208 A C 2.312 179.842 177.584 -0.089 0.000 1.175 208 A CA 1.440 53.450 52.037 -0.045 0.000 0.628 208 A CB -1.112 17.842 19.000 -0.078 0.000 0.814 208 A HN 0.459 nan 8.150 nan 0.000 0.444 209 L N -0.844 120.276 121.223 -0.172 0.000 2.046 209 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 209 L C 3.111 179.949 176.870 -0.055 0.000 1.077 209 L CA 1.098 55.820 54.840 -0.196 0.000 0.747 209 L CB -0.518 41.279 42.059 -0.435 0.000 0.896 209 L HN 0.442 nan 8.230 nan 0.000 0.432 210 A N -0.019 122.785 122.820 -0.027 0.000 1.902 210 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 210 A C 2.376 179.976 177.584 0.027 0.000 1.181 210 A CA 1.346 53.401 52.037 0.029 0.000 0.623 210 A CB -0.447 18.571 19.000 0.030 0.000 0.818 210 A HN 0.309 nan 8.150 nan 0.000 0.443 211 R N -0.637 119.864 120.500 0.002 0.000 2.081 211 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 211 R C 2.077 178.380 176.300 0.004 0.000 1.131 211 R CA 1.382 57.476 56.100 -0.010 0.000 0.960 211 R CB -0.556 29.725 30.300 -0.031 0.000 0.856 211 R HN 0.503 nan 8.270 nan 0.000 0.436 212 L N 0.445 121.670 121.223 0.004 0.000 2.017 212 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 212 L C 2.435 179.329 176.870 0.040 0.000 1.073 212 L CA 1.372 56.221 54.840 0.015 0.000 0.745 212 L CB -0.355 41.709 42.059 0.009 0.000 0.894 212 L HN 0.174 nan 8.230 nan 0.000 0.432 213 I N -0.471 120.136 120.570 0.062 0.000 2.179 213 I HA -0.326 3.843 4.170 -0.002 0.000 0.242 213 I C 2.419 178.589 176.117 0.088 0.000 1.088 213 I CA 1.349 62.702 61.300 0.088 0.000 1.357 213 I CB -0.221 37.853 38.000 0.124 0.000 1.051 213 I HN 0.213 nan 8.210 nan 0.000 0.409 214 L N 0.133 121.411 121.223 0.092 0.000 2.046 214 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 214 L C 2.594 179.512 176.870 0.079 0.000 1.077 214 L CA 1.128 56.035 54.840 0.112 0.000 0.747 214 L CB -0.551 41.574 42.059 0.110 0.000 0.896 214 L HN 0.115 nan 8.230 nan 0.000 0.432 215 K N 0.118 120.546 120.400 0.047 0.000 2.057 215 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 215 K C 2.096 178.718 176.600 0.035 0.000 1.049 215 K CA 1.241 57.547 56.287 0.031 0.000 0.931 215 K CB -0.457 32.050 32.500 0.013 0.000 0.714 215 K HN 0.158 nan 8.250 nan 0.000 0.440 216 R N 0.683 121.207 120.500 0.039 0.000 2.152 216 R HA -0.131 4.207 4.340 -0.002 0.000 0.232 216 R C 1.551 177.874 176.300 0.039 0.000 1.117 216 R CA 1.404 57.526 56.100 0.037 0.000 0.981 216 R CB 0.028 30.352 30.300 0.040 0.000 0.870 216 R HN 0.002 nan 8.270 nan 0.000 0.451 217 E N -1.038 119.192 120.200 0.050 0.000 2.285 217 E HA 0.021 4.370 4.350 -0.002 0.000 0.194 217 E C 0.761 177.387 176.600 0.045 0.000 0.997 217 E CA 1.078 57.507 56.400 0.048 0.000 0.845 217 E CB 0.435 30.173 29.700 0.063 0.000 0.782 217 E HN 0.558 nan 8.360 nan 0.000 0.491 218 G N -0.709 108.119 108.800 0.048 0.000 2.168 218 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.197 218 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.197 218 G C 0.017 174.950 174.900 0.056 0.000 0.997 218 G CA 0.063 45.188 45.100 0.043 0.000 0.658 218 G HN 0.153 nan 8.290 nan 0.000 0.513 219 V N 1.566 121.528 119.914 0.080 0.000 2.557 219 V HA 0.375 4.494 4.120 -0.002 0.000 0.301 219 V C 2.114 178.253 176.094 0.075 0.000 1.026 219 V CA 1.322 63.687 62.300 0.108 0.000 1.137 219 V CB 0.917 32.840 31.823 0.166 0.000 0.917 219 V HN 0.617 nan 8.190 nan 0.000 0.484 220 G N 3.975 112.822 108.800 0.078 0.000 2.442 220 G HA2 0.182 4.141 3.960 -0.002 0.000 0.219 220 G HA3 0.182 4.141 3.960 -0.002 0.000 0.219 220 G C 0.605 175.531 174.900 0.044 0.000 1.141 220 G CA 0.762 45.897 45.100 0.059 0.000 0.763 220 G HN 1.091 nan 8.290 nan 0.000 0.554 221 G N -1.742 107.092 108.800 0.057 0.000 2.746 221 G HA2 0.498 4.457 3.960 -0.002 0.000 0.297 221 G HA3 0.498 4.457 3.960 -0.002 0.000 0.297 221 G C -1.970 172.832 174.900 -0.164 0.000 1.426 221 G CA -0.378 44.679 45.100 -0.073 0.000 0.989 221 G HN 0.361 nan 8.290 nan 0.000 0.520 222 V N 1.492 121.123 119.914 -0.471 0.000 2.531 222 V HA 0.645 4.764 4.120 -0.002 0.000 0.301 222 V C -1.086 174.631 176.094 -0.629 0.000 1.034 222 V CA -0.730 61.365 62.300 -0.342 0.000 0.865 222 V CB 1.002 32.716 31.823 -0.182 0.000 0.995 222 V HN 0.715 nan 8.190 nan 0.000 0.424 223 Y N 1.675 122.011 120.300 0.059 0.000 2.633 223 Y HA 0.891 5.440 4.550 -0.002 0.000 0.339 223 Y C 0.895 176.662 175.900 -0.221 0.000 1.045 223 Y CA 0.235 58.362 58.100 0.046 0.000 1.098 223 Y CB 1.964 40.599 38.460 0.292 0.000 1.296 223 Y HN 0.998 nan 8.280 nan 0.000 0.494 224 G N 0.034 108.782 108.800 -0.088 0.000 2.542 224 G HA2 0.272 4.231 3.960 -0.002 0.000 0.235 224 G HA3 0.272 4.231 3.960 -0.002 0.000 0.235 224 G C 0.409 174.987 174.900 -0.538 0.000 1.286 224 G CA -0.035 44.763 45.100 -0.504 0.000 0.904 224 G HN 2.009 nan 8.290 nan 0.000 0.577 225 G N -2.423 105.909 108.800 -0.781 0.000 2.248 225 G HA2 0.180 4.139 3.960 -0.002 0.000 0.263 225 G HA3 0.180 4.139 3.960 -0.002 0.000 0.263 225 G C 1.045 175.308 174.900 -1.062 0.000 1.082 225 G CA 1.689 45.944 45.100 -1.409 0.000 0.863 225 G HN 2.597 nan 8.290 nan 0.000 0.495 226 T N -4.214 109.966 114.554 -0.622 0.000 2.975 226 T HA 0.303 4.652 4.350 -0.002 0.000 0.257 226 T C 0.806 175.327 174.700 -0.299 0.000 1.003 226 T CA 0.367 62.223 62.100 -0.407 0.000 0.932 226 T CB 0.516 69.159 68.868 -0.374 0.000 1.087 226 T HN 0.529 nan 8.240 nan 0.000 0.512 227 H N 0.150 119.183 119.070 -0.063 0.000 2.499 227 H HA 0.618 5.173 4.556 -0.001 0.000 0.352 227 H C -0.566 174.843 175.328 0.136 0.000 1.237 227 H CA -0.737 55.352 56.048 0.069 0.000 1.343 227 H CB 1.564 31.352 29.762 0.044 0.000 1.578 227 H HN 0.247 nan 8.280 nan 0.000 0.577 228 C N 2.403 121.865 119.300 0.270 0.000 2.442 228 C HA 0.133 4.592 4.460 -0.002 0.000 0.335 228 C C 1.840 176.925 174.990 0.158 0.000 1.134 228 C CA -0.102 59.016 59.018 0.167 0.000 1.344 228 C CB -0.737 27.086 27.740 0.138 0.000 1.956 228 C HN 0.993 nan 8.230 nan 0.000 0.438 229 T N 2.003 116.591 114.554 0.057 0.000 2.881 229 T HA -0.116 4.232 4.350 -0.002 0.000 0.270 229 T C 1.536 176.326 174.700 0.149 0.000 1.068 229 T CA 1.893 64.051 62.100 0.096 0.000 1.131 229 T CB -0.244 68.623 68.868 -0.003 0.000 0.871 229 T HN 0.569 nan 8.240 nan 0.000 0.479 230 V N 1.073 121.050 119.914 0.104 0.000 2.346 230 V HA 0.026 4.145 4.120 -0.002 0.000 0.244 230 V C 2.487 178.638 176.094 0.095 0.000 1.037 230 V CA 1.294 63.651 62.300 0.095 0.000 1.029 230 V CB -0.653 31.217 31.823 0.078 0.000 0.663 230 V HN 0.384 nan 8.190 nan 0.000 0.454 231 L N 0.657 121.942 121.223 0.102 0.000 2.093 231 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 231 L C 1.447 178.376 176.870 0.098 0.000 1.085 231 L CA 1.726 56.621 54.840 0.091 0.000 0.755 231 L CB -0.584 41.530 42.059 0.091 0.000 0.904 231 L HN 0.376 nan 8.230 nan 0.000 0.435 232 E N 0.298 120.588 120.200 0.151 0.000 2.261 232 E HA 0.017 4.366 4.350 -0.002 0.000 0.308 232 E C 1.165 177.805 176.600 0.068 0.000 1.400 232 E CA -0.159 56.320 56.400 0.132 0.000 1.542 232 E CB 0.054 29.905 29.700 0.251 0.000 1.369 232 E HN 0.475 nan 8.360 nan 0.000 0.493 233 R N 0.305 120.825 120.500 0.033 0.000 2.152 233 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 233 R C 0.486 176.741 176.300 -0.076 0.000 1.117 233 R CA 1.093 57.191 56.100 -0.002 0.000 0.981 233 R CB 0.038 30.341 30.300 0.004 0.000 0.870 233 R HN 0.113 nan 8.270 nan 0.000 0.451 234 D N 0.100 120.441 120.400 -0.099 0.000 2.340 234 D HA 0.024 4.663 4.640 -0.002 0.000 0.220 234 D C 0.508 176.655 176.300 -0.255 0.000 1.039 234 D CA 0.730 54.642 54.000 -0.147 0.000 0.866 234 D CB 0.839 41.573 40.800 -0.109 0.000 0.913 234 D HN 0.331 nan 8.370 nan 0.000 0.523 235 T N -0.885 113.460 114.554 -0.348 0.000 3.057 235 T HA 0.148 4.497 4.350 -0.002 0.000 0.254 235 T C 0.181 174.347 174.700 -0.890 0.000 0.965 235 T CA 0.022 61.715 62.100 -0.678 0.000 0.978 235 T CB 0.797 69.119 68.868 -0.910 0.000 1.169 235 T HN -0.114 nan 8.240 nan 0.000 0.489 236 F N 0.437 120.273 119.950 -0.190 0.000 2.577 236 F HA 0.675 5.201 4.527 -0.002 0.000 0.318 236 F C -0.584 175.123 175.800 -0.155 0.000 1.065 236 F CA -2.237 55.649 58.000 -0.190 0.000 0.929 236 F CB 0.876 39.835 39.000 -0.069 0.000 1.237 236 F HN -0.077 nan 8.300 nan 0.000 0.468 237 F N 0.846 120.934 119.950 0.230 0.000 2.410 237 F HA 0.477 5.003 4.527 -0.002 0.000 0.334 237 F C 0.573 176.453 175.800 0.134 0.000 1.134 237 F CA -0.244 57.836 58.000 0.134 0.000 1.227 237 F CB 1.190 40.263 39.000 0.122 0.000 1.194 237 F HN 0.287 nan 8.300 nan 0.000 0.571 238 S N 2.093 117.976 115.700 0.304 0.000 2.649 238 S HA 0.201 4.670 4.470 -0.002 0.000 0.274 238 S C 0.094 174.794 174.600 0.167 0.000 1.176 238 S CA -0.618 57.705 58.200 0.205 0.000 0.988 238 S CB 0.220 63.508 63.200 0.146 0.000 1.071 238 S HN 0.602 nan 8.310 nan 0.000 0.478 239 Y N 5.340 125.689 120.300 0.082 0.000 2.200 239 Y HA 0.020 4.568 4.550 -0.002 0.000 0.290 239 Y C 2.242 178.180 175.900 0.062 0.000 1.137 239 Y CA 2.143 60.280 58.100 0.062 0.000 1.163 239 Y CB -0.078 38.425 38.460 0.072 0.000 0.988 239 Y HN 0.740 nan 8.280 nan 0.000 0.518 240 R N 0.965 121.575 120.500 0.183 0.000 2.091 240 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 240 R C 2.467 178.765 176.300 -0.003 0.000 1.136 240 R CA 2.067 58.234 56.100 0.112 0.000 0.959 240 R CB -0.569 29.828 30.300 0.162 0.000 0.856 240 R HN 0.420 nan 8.270 nan 0.000 0.437 241 R N -0.776 119.729 120.500 0.009 0.000 2.075 241 R HA -0.023 4.316 4.340 -0.002 0.000 0.226 241 R C 0.485 176.751 176.300 -0.056 0.000 1.114 241 R CA 1.738 57.835 56.100 -0.005 0.000 0.972 241 R CB 0.190 30.509 30.300 0.032 0.000 0.869 241 R HN 0.250 nan 8.270 nan 0.000 0.437 242 D N -1.364 118.984 120.400 -0.088 0.000 2.469 242 D HA 0.187 4.826 4.640 -0.002 0.000 0.213 242 D C 0.885 177.052 176.300 -0.222 0.000 1.135 242 D CA 0.760 54.687 54.000 -0.122 0.000 0.834 242 D CB 1.318 42.078 40.800 -0.066 0.000 1.009 242 D HN 0.426 nan 8.370 nan 0.000 0.507 243 G N 2.172 110.723 108.800 -0.416 0.000 2.557 243 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.292 243 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.292 243 G C 0.416 175.138 174.900 -0.296 0.000 1.162 243 G CA 0.068 44.805 45.100 -0.604 0.000 0.964 243 G HN 0.573 nan 8.290 nan 0.000 0.541 244 A N 0.635 123.361 122.820 -0.156 0.000 2.476 244 A HA 0.636 4.955 4.320 -0.002 0.000 0.275 244 A C 0.610 178.037 177.584 -0.260 0.000 1.133 244 A CA 2.182 54.168 52.037 -0.086 0.000 0.797 244 A CB -0.077 18.889 19.000 -0.056 0.000 1.081 244 A HN 1.997 nan 8.150 nan 0.000 0.510 245 T N 1.170 115.606 114.554 -0.195 0.000 2.645 245 T HA 0.647 4.996 4.350 -0.002 0.000 0.300 245 T C 0.558 175.105 174.700 -0.255 0.000 1.210 245 T CA 0.207 62.101 62.100 -0.344 0.000 1.034 245 T CB 0.757 69.551 68.868 -0.122 0.000 1.537 245 T HN 1.191 nan 8.240 nan 0.000 0.492 246 G N 0.578 108.937 108.800 -0.736 0.000 2.563 246 G HA2 0.637 4.596 3.960 -0.002 0.000 0.283 246 G HA3 0.637 4.596 3.960 -0.002 0.000 0.283 246 G C -0.969 173.339 174.900 -0.987 0.000 1.309 246 G CA -0.380 44.012 45.100 -1.180 0.000 1.022 246 G HN 0.612 nan 8.290 nan 0.000 0.501 247 R N -0.034 120.127 120.500 -0.564 0.000 2.575 247 R HA 0.315 4.654 4.340 -0.002 0.000 0.293 247 R C 0.225 176.701 176.300 0.293 0.000 0.983 247 R CA -0.624 55.475 56.100 -0.002 0.000 0.887 247 R CB 1.905 32.225 30.300 0.033 0.000 1.184 247 R HN 0.719 nan 8.270 nan 0.000 0.445 248 M N 0.540 120.414 119.600 0.457 0.000 2.531 248 M HA 0.858 5.337 4.480 -0.002 0.000 0.262 248 M C -0.398 176.074 176.300 0.286 0.000 1.168 248 M CA -0.807 54.739 55.300 0.411 0.000 0.926 248 M CB 1.202 34.048 32.600 0.411 0.000 1.445 248 M HN 0.474 nan 8.290 nan 0.000 0.531 249 A N 0.344 123.327 122.820 0.272 0.000 2.556 249 A HA 0.733 5.052 4.320 -0.002 0.000 0.294 249 A C -1.194 176.512 177.584 0.204 0.000 1.091 249 A CA -0.639 51.537 52.037 0.231 0.000 0.704 249 A CB 1.584 20.750 19.000 0.277 0.000 1.300 249 A HN 0.768 nan 8.150 nan 0.000 0.406 250 S N 0.409 116.207 115.700 0.163 0.000 2.530 250 S HA 0.651 5.120 4.470 -0.002 0.000 0.322 250 S C -0.967 173.718 174.600 0.142 0.000 1.085 250 S CA -0.280 58.007 58.200 0.145 0.000 1.096 250 S CB 0.490 63.760 63.200 0.117 0.000 0.988 250 S HN 0.482 nan 8.310 nan 0.000 0.466 251 L N 3.353 124.681 121.223 0.174 0.000 2.333 251 L HA 0.725 5.064 4.340 -0.002 0.000 0.269 251 L C -0.430 176.613 176.870 0.289 0.000 1.010 251 L CA -0.509 54.468 54.840 0.228 0.000 0.818 251 L CB 1.491 43.709 42.059 0.265 0.000 1.306 251 L HN 0.648 nan 8.230 nan 0.000 0.430 252 I N 1.125 121.902 120.570 0.346 0.000 2.752 252 I HA 0.667 4.835 4.170 -0.002 0.000 0.295 252 I C -1.961 174.412 176.117 0.426 0.000 1.219 252 I CA -0.276 61.183 61.300 0.265 0.000 1.030 252 I CB 1.847 39.962 38.000 0.192 0.000 1.259 252 I HN 0.830 nan 8.210 nan 0.000 0.423 253 W N 5.746 127.078 121.300 0.053 0.000 3.066 253 W HA 0.664 5.324 4.660 0.001 0.000 0.330 253 W C -2.552 173.984 176.519 0.028 0.000 1.253 253 W CA -1.039 56.323 57.345 0.029 0.000 1.187 253 W CB 0.519 29.979 29.460 0.001 0.000 1.434 253 W HN 0.261 nan 8.180 nan 0.000 0.572 254 L N 2.355 123.703 121.223 0.209 0.000 2.289 254 L HA 0.374 4.713 4.340 -0.002 0.000 0.285 254 L C -0.621 176.354 176.870 0.175 0.000 1.049 254 L CA -0.281 54.608 54.840 0.082 0.000 0.804 254 L CB 1.213 43.315 42.059 0.072 0.000 1.195 254 L HN 0.530 nan 8.230 nan 0.000 0.428 255 D N 2.788 123.233 120.400 0.076 0.000 2.405 255 D HA 0.601 5.240 4.640 -0.002 0.000 0.264 255 D C -0.303 176.024 176.300 0.046 0.000 1.240 255 D CA 0.019 54.093 54.000 0.125 0.000 0.893 255 D CB 0.886 41.785 40.800 0.165 0.000 1.198 255 D HN 0.695 nan 8.370 nan 0.000 0.514 256 G N 0.000 108.824 108.800 0.041 0.000 5.446 256 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 256 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 256 G CA 0.000 45.109 45.100 0.016 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925