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 1lzo_1_C DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.292 176.300 -0.013 0.000 0.893 3 R CA 0.000 56.108 56.100 0.013 0.000 0.921 3 R CB 0.000 30.343 30.300 0.071 0.000 0.687 4 K N 2.033 122.461 120.400 0.047 0.000 2.383 4 K HA 0.136 4.456 4.320 -0.000 0.000 0.286 4 K C -0.624 176.097 176.600 0.203 0.000 1.051 4 K CA -0.108 56.218 56.287 0.065 0.000 0.974 4 K CB 0.435 32.992 32.500 0.094 0.000 0.968 4 K HN 0.378 nan 8.250 nan 0.000 0.475 5 Y N 2.607 122.912 120.300 0.008 0.000 2.620 5 Y HA -0.093 4.457 4.550 0.000 0.000 0.330 5 Y C 0.216 176.116 175.900 -0.001 0.000 1.186 5 Y CA -0.488 57.596 58.100 -0.027 0.000 1.467 5 Y CB 0.325 38.724 38.460 -0.102 0.000 1.262 5 Y HN 0.456 nan 8.280 nan 0.000 0.550 6 F N 4.390 124.329 119.950 -0.019 0.000 2.402 6 F HA 0.476 5.004 4.527 0.000 0.000 0.355 6 F C -1.072 174.633 175.800 -0.158 0.000 1.123 6 F CA -0.786 57.177 58.000 -0.060 0.000 1.021 6 F CB 0.705 39.711 39.000 0.011 0.000 1.160 6 F HN 0.051 nan 8.300 nan 0.000 0.451 7 V N 6.214 125.938 119.914 -0.316 0.000 2.350 7 V HA 0.737 4.857 4.120 -0.000 0.000 0.285 7 V C -0.216 175.824 176.094 -0.091 0.000 1.014 7 V CA -0.587 61.623 62.300 -0.149 0.000 0.831 7 V CB 0.989 32.706 31.823 -0.177 0.000 1.000 7 V HN 0.892 nan 8.190 nan 0.000 0.433 8 A N 4.079 126.999 122.820 0.167 0.000 2.355 8 A HA 0.969 5.289 4.320 -0.000 0.000 0.324 8 A C -0.095 177.670 177.584 0.301 0.000 1.117 8 A CA -0.460 51.714 52.037 0.230 0.000 0.785 8 A CB 1.676 20.937 19.000 0.434 0.000 1.254 8 A HN 1.235 nan 8.150 nan 0.000 0.453 9 A N 1.847 124.787 122.820 0.200 0.000 2.273 9 A HA 0.577 4.897 4.320 -0.000 0.000 0.315 9 A C -0.346 177.238 177.584 0.001 0.000 1.256 9 A CA -0.609 51.413 52.037 -0.025 0.000 0.851 9 A CB 0.182 19.009 19.000 -0.290 0.000 1.172 9 A HN 0.716 nan 8.150 nan 0.000 0.508 10 N N 3.151 121.870 118.700 0.031 0.000 2.949 10 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 10 N C 0.190 175.784 175.510 0.139 0.000 1.113 10 N CA -0.725 52.344 53.050 0.032 0.000 0.980 10 N CB -0.051 38.403 38.487 -0.054 0.000 1.256 10 N HN 0.701 nan 8.380 nan 0.000 0.508 11 W N 2.761 124.074 121.300 0.021 0.000 2.480 11 W HA -0.057 4.603 4.660 -0.000 0.000 0.257 11 W C 1.191 177.701 176.519 -0.016 0.000 1.235 11 W CA 0.067 57.408 57.345 -0.006 0.000 1.218 11 W CB -0.604 28.866 29.460 0.017 0.000 1.131 11 W HN 0.483 nan 8.180 nan 0.000 0.606 12 K N -1.634 118.868 120.400 0.169 0.000 1.898 12 K HA -0.350 3.970 4.320 -0.000 0.000 0.256 12 K C 0.246 176.897 176.600 0.084 0.000 1.652 12 K CA 1.353 57.668 56.287 0.047 0.000 0.589 12 K CB -1.632 30.871 32.500 0.005 0.000 0.785 12 K HN 0.039 nan 8.250 nan 0.000 0.824 13 C N 3.394 122.712 119.300 0.031 0.000 2.484 13 C HA 0.384 4.844 4.460 -0.000 0.000 0.494 13 C C -0.806 174.201 174.990 0.029 0.000 1.052 13 C CA -0.186 58.845 59.018 0.023 0.000 1.307 13 C CB -2.349 25.379 27.740 -0.020 0.000 1.464 13 C HN 0.466 nan 8.230 nan 0.000 0.564 14 N N 0.739 119.482 118.700 0.072 0.000 2.610 14 N HA 0.813 5.553 4.740 -0.000 0.000 0.264 14 N C -0.606 174.908 175.510 0.007 0.000 1.348 14 N CA 0.359 53.417 53.050 0.014 0.000 0.819 14 N CB 1.680 40.139 38.487 -0.046 0.000 1.521 14 N HN 0.754 nan 8.380 nan 0.000 0.497 15 G N -0.314 108.438 108.800 -0.080 0.000 2.784 15 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 15 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 15 G C -0.679 174.188 174.900 -0.056 0.000 1.156 15 G CA -0.459 44.526 45.100 -0.191 0.000 0.757 15 G HN 0.857 nan 8.290 nan 0.000 0.642 16 T N -0.307 114.139 114.554 -0.179 0.000 2.926 16 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 16 T C 1.812 176.366 174.700 -0.242 0.000 1.054 16 T CA -0.317 61.709 62.100 -0.123 0.000 1.015 16 T CB 1.654 70.468 68.868 -0.090 0.000 1.167 16 T HN 0.767 nan 8.240 nan 0.000 0.526 17 L N 0.250 121.341 121.223 -0.220 0.000 2.013 17 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 17 L C 2.849 179.651 176.870 -0.113 0.000 1.073 17 L CA 1.631 56.275 54.840 -0.327 0.000 0.753 17 L CB -0.585 41.238 42.059 -0.392 0.000 0.890 17 L HN 0.726 nan 8.230 nan 0.000 0.432 18 E N -0.023 120.113 120.200 -0.106 0.000 2.072 18 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 18 E C 2.360 178.896 176.600 -0.106 0.000 0.985 18 E CA 1.525 57.881 56.400 -0.073 0.000 0.801 18 E CB -0.327 29.330 29.700 -0.071 0.000 0.750 18 E HN 0.539 nan 8.360 nan 0.000 0.452 19 S N 1.043 116.649 115.700 -0.156 0.000 2.370 19 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 19 S C 2.225 176.652 174.600 -0.289 0.000 1.033 19 S CA 1.115 59.186 58.200 -0.216 0.000 1.011 19 S CB -0.689 62.361 63.200 -0.249 0.000 0.852 19 S HN 0.198 nan 8.310 nan 0.000 0.457 20 I N 1.888 122.272 120.570 -0.309 0.000 2.361 20 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 20 I C 2.707 178.685 176.117 -0.232 0.000 1.133 20 I CA 1.585 62.678 61.300 -0.346 0.000 1.413 20 I CB -0.351 37.513 38.000 -0.227 0.000 1.073 20 I HN 0.337 nan 8.210 nan 0.000 0.424 21 K N 1.452 121.778 120.400 -0.123 0.000 1.991 21 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 21 K C 2.115 178.629 176.600 -0.143 0.000 1.049 21 K CA 2.381 58.601 56.287 -0.112 0.000 0.932 21 K CB -0.486 31.990 32.500 -0.040 0.000 0.717 21 K HN 0.136 nan 8.250 nan 0.000 0.441 22 S N 0.820 116.436 115.700 -0.140 0.000 2.359 22 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 22 S C 1.759 176.248 174.600 -0.184 0.000 1.038 22 S CA 1.432 59.552 58.200 -0.132 0.000 1.051 22 S CB -0.671 62.456 63.200 -0.121 0.000 0.944 22 S HN 0.340 nan 8.310 nan 0.000 0.433 23 L N 2.190 123.237 121.223 -0.293 0.000 1.970 23 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 23 L C 2.716 179.209 176.870 -0.628 0.000 1.071 23 L CA 2.641 57.196 54.840 -0.476 0.000 0.751 23 L CB -1.759 39.921 42.059 -0.632 0.000 0.889 23 L HN 0.569 nan 8.230 nan 0.000 0.432 24 T N -2.967 111.305 114.554 -0.469 0.000 2.759 24 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 24 T C 1.833 176.422 174.700 -0.185 0.000 1.042 24 T CA 1.603 63.488 62.100 -0.359 0.000 1.140 24 T CB -0.834 67.898 68.868 -0.227 0.000 0.864 24 T HN 0.402 nan 8.240 nan 0.000 0.455 25 N N 1.080 119.699 118.700 -0.135 0.000 2.084 25 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 25 N C 2.122 177.655 175.510 0.039 0.000 1.030 25 N CA 1.543 54.569 53.050 -0.041 0.000 0.849 25 N CB -0.560 37.900 38.487 -0.045 0.000 1.012 25 N HN 0.392 nan 8.380 nan 0.000 0.423 26 S N -0.271 115.456 115.700 0.046 0.000 2.359 26 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 26 S C 1.574 176.388 174.600 0.358 0.000 1.035 26 S CA 0.893 59.198 58.200 0.174 0.000 1.018 26 S CB -0.488 62.826 63.200 0.190 0.000 0.876 26 S HN 0.316 nan 8.310 nan 0.000 0.448 27 F N 2.549 122.540 119.950 0.067 0.000 2.154 27 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 27 F C 2.228 178.192 175.800 0.274 0.000 1.087 27 F CA 0.456 58.522 58.000 0.110 0.000 1.274 27 F CB -1.238 37.612 39.000 -0.250 0.000 1.009 27 F HN 0.224 nan 8.300 nan 0.000 0.485 28 N N 0.234 119.137 118.700 0.338 0.000 2.309 28 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 28 N C 1.408 177.049 175.510 0.218 0.000 1.018 28 N CA 0.749 53.995 53.050 0.328 0.000 0.876 28 N CB -0.700 37.885 38.487 0.163 0.000 0.972 28 N HN 0.246 nan 8.380 nan 0.000 0.434 29 N N 0.439 119.251 118.700 0.187 0.000 2.585 29 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 29 N C -0.175 175.404 175.510 0.115 0.000 1.102 29 N CA 0.212 53.336 53.050 0.123 0.000 0.920 29 N CB -0.008 38.547 38.487 0.115 0.000 0.963 29 N HN 0.152 nan 8.380 nan 0.000 0.447 30 L N 0.649 121.974 121.223 0.170 0.000 2.255 30 L HA 0.264 4.604 4.340 -0.000 0.000 0.289 30 L C -0.778 176.085 176.870 -0.013 0.000 1.046 30 L CA -0.728 54.191 54.840 0.130 0.000 0.816 30 L CB 0.733 42.930 42.059 0.231 0.000 1.197 30 L HN -0.090 nan 8.230 nan 0.000 0.427 31 D N 5.471 125.844 120.400 -0.044 0.000 2.344 31 D HA 0.269 4.909 4.640 -0.000 0.000 0.253 31 D C -0.871 175.376 176.300 -0.088 0.000 1.255 31 D CA 0.140 54.055 54.000 -0.142 0.000 0.894 31 D CB -0.084 40.673 40.800 -0.071 0.000 1.067 31 D HN 0.284 nan 8.370 nan 0.000 0.492 32 F N 0.926 120.805 119.950 -0.118 0.000 2.629 32 F HA 0.533 5.060 4.527 0.000 0.000 0.316 32 F C -0.771 174.947 175.800 -0.137 0.000 1.081 32 F CA -1.628 56.293 58.000 -0.133 0.000 0.954 32 F CB 0.941 39.832 39.000 -0.181 0.000 1.337 32 F HN -0.070 nan 8.300 nan 0.000 0.474 33 D N 3.168 123.733 120.400 0.275 0.000 2.317 33 D HA 0.337 4.977 4.640 -0.000 0.000 0.234 33 D C -1.702 174.742 176.300 0.240 0.000 1.112 33 D CA -2.365 51.729 54.000 0.157 0.000 0.840 33 D CB 1.989 42.827 40.800 0.063 0.000 1.078 33 D HN 0.323 nan 8.370 nan 0.000 0.486 34 P HA -0.138 nan 4.420 nan 0.000 0.222 34 P C 1.132 178.475 177.300 0.072 0.000 1.147 34 P CA 0.703 63.906 63.100 0.172 0.000 0.790 34 P CB 0.310 32.094 31.700 0.140 0.000 0.780 35 S N -0.092 115.642 115.700 0.057 0.000 2.406 35 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 35 S C 1.884 176.500 174.600 0.026 0.000 1.020 35 S CA 0.690 58.913 58.200 0.038 0.000 0.965 35 S CB -0.647 62.569 63.200 0.027 0.000 0.798 35 S HN 0.189 nan 8.310 nan 0.000 0.488 36 K N -0.309 120.103 120.400 0.020 0.000 2.308 36 K HA 0.374 4.694 4.320 -0.000 0.000 0.197 36 K C -0.354 176.231 176.600 -0.025 0.000 1.049 36 K CA 0.072 56.356 56.287 -0.005 0.000 0.991 36 K CB 0.153 32.648 32.500 -0.008 0.000 0.836 36 K HN 0.291 nan 8.250 nan 0.000 0.500 37 L N 1.411 122.608 121.223 -0.043 0.000 2.410 37 L HA 0.318 4.658 4.340 -0.000 0.000 0.270 37 L C -1.822 174.929 176.870 -0.198 0.000 0.983 37 L CA -0.509 54.260 54.840 -0.118 0.000 0.822 37 L CB 1.954 43.891 42.059 -0.204 0.000 1.285 37 L HN -0.107 nan 8.230 nan 0.000 0.409 38 D N 4.084 124.374 120.400 -0.184 0.000 2.280 38 D HA 0.388 5.028 4.640 -0.000 0.000 0.243 38 D C -0.913 175.045 176.300 -0.570 0.000 1.129 38 D CA 0.129 53.952 54.000 -0.296 0.000 0.848 38 D CB 2.190 42.897 40.800 -0.155 0.000 1.107 38 D HN 0.243 nan 8.370 nan 0.000 0.471 39 V N 3.616 123.188 119.914 -0.570 0.000 2.376 39 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 39 V C 0.012 175.897 176.094 -0.350 0.000 1.015 39 V CA -0.691 61.297 62.300 -0.520 0.000 0.834 39 V CB 1.907 33.328 31.823 -0.670 0.000 1.001 39 V HN 0.237 nan 8.190 nan 0.000 0.428 40 V N 5.569 125.227 119.914 -0.427 0.000 2.555 40 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 40 V C -0.263 175.679 176.094 -0.253 0.000 1.038 40 V CA -0.755 61.281 62.300 -0.440 0.000 0.887 40 V CB 2.195 33.544 31.823 -0.789 0.000 0.991 40 V HN 0.523 nan 8.190 nan 0.000 0.434 41 V N 4.691 124.398 119.914 -0.345 0.000 2.334 41 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 41 V C -0.790 174.955 176.094 -0.582 0.000 1.016 41 V CA -0.304 61.744 62.300 -0.420 0.000 0.832 41 V CB 1.062 32.619 31.823 -0.443 0.000 0.999 41 V HN 0.692 nan 8.190 nan 0.000 0.439 42 F N 7.944 127.657 119.950 -0.395 0.000 2.334 42 F HA 0.455 4.982 4.527 0.000 0.000 0.365 42 F C -1.744 173.903 175.800 -0.255 0.000 1.124 42 F CA -2.229 55.640 58.000 -0.218 0.000 1.166 42 F CB 1.138 40.075 39.000 -0.105 0.000 1.355 42 F HN 0.330 nan 8.300 nan 0.000 0.532 43 P HA 0.230 nan 4.420 nan 0.000 0.284 43 P C -0.439 177.043 177.300 0.304 0.000 1.287 43 P CA -0.414 62.815 63.100 0.215 0.000 0.824 43 P CB 1.845 33.671 31.700 0.210 0.000 1.180 44 V N 1.499 121.640 119.914 0.379 0.000 2.585 44 V HA -0.073 4.047 4.120 -0.000 0.000 0.296 44 V C 2.405 178.596 176.094 0.162 0.000 1.035 44 V CA 1.179 63.596 62.300 0.195 0.000 1.084 44 V CB 0.169 32.032 31.823 0.067 0.000 0.953 44 V HN 0.897 nan 8.190 nan 0.000 0.483 45 S N 5.414 121.163 115.700 0.082 0.000 2.412 45 S HA -0.243 4.227 4.470 -0.000 0.000 0.246 45 S C 1.622 176.284 174.600 0.102 0.000 1.073 45 S CA 2.306 60.550 58.200 0.073 0.000 1.186 45 S CB -1.001 62.200 63.200 0.002 0.000 1.084 45 S HN 1.336 nan 8.310 nan 0.000 0.434 46 V N -1.071 118.851 119.914 0.013 0.000 3.383 46 V HA 0.114 4.234 4.120 -0.000 0.000 0.272 46 V C 1.695 177.858 176.094 0.115 0.000 1.181 46 V CA 1.774 64.083 62.300 0.015 0.000 1.171 46 V CB -1.813 29.962 31.823 -0.080 0.000 0.800 46 V HN 0.717 nan 8.190 nan 0.000 0.515 47 H N -2.776 116.385 119.070 0.151 0.000 2.827 47 H HA 0.189 4.745 4.556 0.000 0.000 0.269 47 H C 1.697 177.150 175.328 0.208 0.000 1.031 47 H CA 0.360 56.515 56.048 0.179 0.000 1.202 47 H CB 0.377 30.263 29.762 0.207 0.000 1.511 47 H HN 0.466 nan 8.280 nan 0.000 0.517 48 Y N 2.009 122.435 120.300 0.210 0.000 2.114 48 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 48 Y C 1.948 177.912 175.900 0.106 0.000 1.165 48 Y CA 1.945 60.120 58.100 0.125 0.000 1.148 48 Y CB -0.061 38.444 38.460 0.076 0.000 0.972 48 Y HN 0.141 nan 8.280 nan 0.000 0.504 49 D N -1.449 119.060 120.400 0.182 0.000 2.117 49 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 49 D C 2.050 178.373 176.300 0.039 0.000 0.987 49 D CA 1.672 55.724 54.000 0.086 0.000 0.829 49 D CB -0.410 40.480 40.800 0.150 0.000 0.961 49 D HN 0.507 nan 8.370 nan 0.000 0.460 50 H N -0.269 118.802 119.070 0.002 0.000 2.321 50 H HA -0.068 4.488 4.556 0.000 0.000 0.300 50 H C 1.774 177.063 175.328 -0.066 0.000 1.087 50 H CA 2.383 58.417 56.048 -0.023 0.000 1.319 50 H CB -0.318 29.440 29.762 -0.008 0.000 1.379 50 H HN 0.021 nan 8.280 nan 0.000 0.501 51 T N 0.282 114.777 114.554 -0.099 0.000 2.668 51 T HA -0.174 4.176 4.350 -0.000 0.000 0.262 51 T C 2.043 176.587 174.700 -0.260 0.000 1.045 51 T CA 1.559 63.554 62.100 -0.175 0.000 1.152 51 T CB -0.346 68.484 68.868 -0.063 0.000 0.864 51 T HN 0.212 nan 8.240 nan 0.000 0.419 52 R N 1.761 122.037 120.500 -0.373 0.000 2.113 52 R HA -0.124 4.216 4.340 -0.000 0.000 0.244 52 R C 2.245 178.431 176.300 -0.189 0.000 1.142 52 R CA 1.981 57.876 56.100 -0.342 0.000 0.953 52 R CB -0.507 29.498 30.300 -0.491 0.000 0.860 52 R HN 0.397 nan 8.270 nan 0.000 0.438 53 K N -0.274 120.023 120.400 -0.172 0.000 2.103 53 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 53 K C 1.818 178.338 176.600 -0.134 0.000 1.048 53 K CA 1.781 57.997 56.287 -0.118 0.000 0.930 53 K CB -0.085 32.362 32.500 -0.089 0.000 0.716 53 K HN 0.306 nan 8.250 nan 0.000 0.444 54 L N 0.676 121.777 121.223 -0.205 0.000 2.375 54 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 54 L C 0.301 177.097 176.870 -0.124 0.000 1.108 54 L CA -0.363 54.362 54.840 -0.191 0.000 0.830 54 L CB 0.099 41.976 42.059 -0.304 0.000 0.959 54 L HN 0.096 nan 8.230 nan 0.000 0.457 55 L N 0.434 121.589 121.223 -0.114 0.000 2.350 55 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 55 L C 0.302 177.214 176.870 0.070 0.000 1.099 55 L CA 0.138 54.949 54.840 -0.048 0.000 0.808 55 L CB 1.019 43.023 42.059 -0.091 0.000 1.149 55 L HN 0.087 nan 8.230 nan 0.000 0.442 56 Q N 0.789 120.714 119.800 0.208 0.000 2.304 56 Q HA 0.090 4.430 4.340 -0.000 0.000 0.260 56 Q C 1.204 177.315 176.000 0.185 0.000 0.965 56 Q CA 0.235 56.138 55.803 0.167 0.000 0.898 56 Q CB 0.898 29.722 28.738 0.143 0.000 1.196 56 Q HN 0.810 nan 8.270 nan 0.000 0.402 57 S N 2.727 118.477 115.700 0.083 0.000 2.481 57 S HA -0.291 4.179 4.470 -0.000 0.000 0.253 57 S C 1.363 176.000 174.600 0.062 0.000 0.998 57 S CA 1.761 60.003 58.200 0.071 0.000 0.972 57 S CB -0.292 62.929 63.200 0.036 0.000 0.751 57 S HN 0.742 nan 8.310 nan 0.000 0.515 58 K N -0.014 120.376 120.400 -0.017 0.000 2.283 58 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 58 K C -0.165 176.464 176.600 0.049 0.000 1.048 58 K CA 0.416 56.636 56.287 -0.110 0.000 0.948 58 K CB -0.395 31.736 32.500 -0.615 0.000 0.742 58 K HN 0.451 nan 8.250 nan 0.000 0.458 59 F N 2.239 122.312 119.950 0.206 0.000 2.404 59 F HA 0.216 4.743 4.527 -0.000 0.000 0.345 59 F C 0.298 176.115 175.800 0.030 0.000 1.110 59 F CA -0.807 57.296 58.000 0.173 0.000 1.130 59 F CB 1.635 40.724 39.000 0.147 0.000 1.129 59 F HN -0.142 nan 8.300 nan 0.000 0.500 60 S N 1.243 117.002 115.700 0.099 0.000 2.554 60 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 60 S C -0.070 174.466 174.600 -0.106 0.000 1.242 60 S CA -0.821 57.394 58.200 0.024 0.000 1.051 60 S CB 1.162 64.364 63.200 0.003 0.000 0.986 60 S HN 0.673 nan 8.310 nan 0.000 0.502 61 T N -0.131 114.407 114.554 -0.027 0.000 2.932 61 T HA 0.895 5.245 4.350 -0.000 0.000 0.289 61 T C 0.106 174.795 174.700 -0.019 0.000 1.039 61 T CA -0.843 61.194 62.100 -0.106 0.000 1.024 61 T CB 1.873 70.721 68.868 -0.033 0.000 1.090 61 T HN 0.715 nan 8.240 nan 0.000 0.496 62 G N 0.348 109.005 108.800 -0.238 0.000 2.721 62 G HA2 0.690 4.650 3.960 -0.000 0.000 0.296 62 G HA3 0.690 4.650 3.960 -0.000 0.000 0.296 62 G C -1.365 173.594 174.900 0.098 0.000 1.383 62 G CA -1.122 43.909 45.100 -0.114 0.000 0.788 62 G HN 1.193 nan 8.290 nan 0.000 0.500 63 I N -2.535 118.178 120.570 0.239 0.000 2.569 63 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 63 I C 0.603 176.901 176.117 0.301 0.000 1.028 63 I CA -0.982 60.447 61.300 0.215 0.000 1.082 63 I CB 2.519 40.529 38.000 0.016 0.000 1.264 63 I HN 0.535 nan 8.210 nan 0.000 0.429 64 Q N 2.167 122.083 119.800 0.194 0.000 2.508 64 Q HA -0.027 4.313 4.340 -0.000 0.000 0.214 64 Q C -0.244 175.739 176.000 -0.030 0.000 0.979 64 Q CA 1.040 56.865 55.803 0.036 0.000 0.911 64 Q CB -0.166 28.558 28.738 -0.023 0.000 0.969 64 Q HN 0.706 nan 8.270 nan 0.000 0.504 65 N N -1.573 117.123 118.700 -0.006 0.000 3.043 65 N HA 0.365 5.105 4.740 -0.000 0.000 0.243 65 N C -2.283 173.202 175.510 -0.040 0.000 1.347 65 N CA -0.599 52.424 53.050 -0.046 0.000 0.896 65 N CB 1.965 40.397 38.487 -0.091 0.000 1.501 65 N HN -0.138 nan 8.380 nan 0.000 0.504 66 V N 0.767 120.648 119.914 -0.056 0.000 2.932 66 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 66 V C -0.499 175.546 176.094 -0.082 0.000 1.147 66 V CA -0.547 61.718 62.300 -0.059 0.000 0.951 66 V CB 1.849 33.642 31.823 -0.049 0.000 1.031 66 V HN 0.864 nan 8.190 nan 0.000 0.426 67 S N 4.396 120.051 115.700 -0.075 0.000 2.562 67 S HA 0.194 4.664 4.470 -0.000 0.000 0.281 67 S C 1.043 175.532 174.600 -0.185 0.000 1.333 67 S CA 0.566 58.706 58.200 -0.099 0.000 1.052 67 S CB 0.717 63.898 63.200 -0.031 0.000 0.884 67 S HN 0.966 nan 8.310 nan 0.000 0.506 68 K N 2.522 122.713 120.400 -0.349 0.000 2.444 68 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 68 K C -0.614 175.608 176.600 -0.630 0.000 1.024 68 K CA 0.159 56.153 56.287 -0.488 0.000 1.077 68 K CB -0.091 32.050 32.500 -0.600 0.000 0.833 68 K HN 0.459 nan 8.250 nan 0.000 0.517 69 F N 1.022 120.779 119.950 -0.322 0.000 2.470 69 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 69 F C 1.433 177.065 175.800 -0.280 0.000 1.072 69 F CA -0.860 56.851 58.000 -0.482 0.000 0.989 69 F CB 1.272 39.467 39.000 -1.343 0.000 1.193 69 F HN -0.026 nan 8.300 nan 0.000 0.481 70 G N 0.612 109.438 108.800 0.044 0.000 2.803 70 G HA2 0.098 4.058 3.960 -0.000 0.000 0.177 70 G HA3 0.098 4.058 3.960 -0.000 0.000 0.177 70 G C -0.568 174.405 174.900 0.121 0.000 1.629 70 G CA -0.703 44.434 45.100 0.063 0.000 1.077 70 G HN 0.655 nan 8.290 nan 0.000 0.556 71 N N -0.498 118.279 118.700 0.127 0.000 2.498 71 N HA 0.521 5.261 4.740 -0.000 0.000 0.287 71 N C 0.277 175.898 175.510 0.186 0.000 1.097 71 N CA 0.423 53.556 53.050 0.139 0.000 0.973 71 N CB 1.452 39.986 38.487 0.079 0.000 1.153 71 N HN 0.850 nan 8.380 nan 0.000 0.472 72 G N -0.278 108.624 108.800 0.171 0.000 2.403 72 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.223 72 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.223 72 G C -1.281 173.581 174.900 -0.063 0.000 1.287 72 G CA -0.698 44.440 45.100 0.063 0.000 0.982 72 G HN 0.363 nan 8.290 nan 0.000 0.471 73 S N 1.050 116.543 115.700 -0.345 0.000 4.120 73 S HA 0.462 4.932 4.470 -0.000 0.000 0.196 73 S C -1.135 173.046 174.600 -0.698 0.000 1.447 73 S CA -0.015 57.934 58.200 -0.419 0.000 0.939 73 S CB -0.640 62.330 63.200 -0.383 0.000 1.496 73 S HN 0.366 nan 8.310 nan 0.000 0.460 74 Y N 0.574 120.819 120.300 -0.092 0.000 2.658 74 Y HA 0.205 4.755 4.550 -0.000 0.000 0.362 74 Y C 0.763 176.644 175.900 -0.032 0.000 1.017 74 Y CA -0.920 57.122 58.100 -0.096 0.000 1.134 74 Y CB 0.074 38.488 38.460 -0.076 0.000 1.144 74 Y HN 0.147 nan 8.280 nan 0.000 0.655 75 T N 1.346 115.923 114.554 0.039 0.000 2.849 75 T HA 0.193 4.543 4.350 -0.000 0.000 0.289 75 T C 1.265 175.996 174.700 0.052 0.000 1.010 75 T CA 1.836 63.955 62.100 0.031 0.000 1.161 75 T CB 0.212 69.080 68.868 -0.001 0.000 0.989 75 T HN 1.041 nan 8.240 nan 0.000 0.523 76 G N 2.552 111.375 108.800 0.037 0.000 2.176 76 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 76 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 76 G C -0.061 174.854 174.900 0.025 0.000 0.979 76 G CA -0.243 44.869 45.100 0.021 0.000 0.641 76 G HN 0.628 nan 8.290 nan 0.000 0.530 77 E N -0.427 119.811 120.200 0.063 0.000 2.212 77 E HA 0.652 5.002 4.350 -0.000 0.000 0.270 77 E C -0.222 176.402 176.600 0.040 0.000 0.956 77 E CA -0.696 55.739 56.400 0.057 0.000 0.825 77 E CB 2.147 31.919 29.700 0.121 0.000 1.167 77 E HN 0.247 nan 8.360 nan 0.000 0.400 78 V N 2.211 122.129 119.914 0.008 0.000 2.326 78 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 78 V C 0.468 176.556 176.094 -0.010 0.000 1.015 78 V CA -0.801 61.496 62.300 -0.005 0.000 0.823 78 V CB 1.023 32.828 31.823 -0.030 0.000 1.009 78 V HN 0.715 nan 8.190 nan 0.000 0.436 79 S N 4.243 119.946 115.700 0.006 0.000 2.589 79 S HA 0.423 4.893 4.470 -0.000 0.000 0.265 79 S C 1.357 175.944 174.600 -0.021 0.000 1.342 79 S CA 0.217 58.416 58.200 -0.001 0.000 1.005 79 S CB 1.505 64.719 63.200 0.024 0.000 0.909 79 S HN 1.034 nan 8.310 nan 0.000 0.555 80 A N 1.031 123.834 122.820 -0.027 0.000 2.016 80 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 80 A C 2.145 179.714 177.584 -0.025 0.000 1.162 80 A CA 0.667 52.684 52.037 -0.034 0.000 0.662 80 A CB -0.651 18.326 19.000 -0.038 0.000 0.812 80 A HN 0.879 nan 8.150 nan 0.000 0.450 81 E N 0.592 120.785 120.200 -0.012 0.000 2.058 81 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 81 E C 1.939 178.535 176.600 -0.008 0.000 0.997 81 E CA 1.252 57.649 56.400 -0.004 0.000 0.801 81 E CB -0.539 29.167 29.700 0.010 0.000 0.746 81 E HN 0.712 nan 8.360 nan 0.000 0.450 82 I N 1.451 122.016 120.570 -0.009 0.000 2.202 82 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 82 I C 2.665 178.761 176.117 -0.035 0.000 1.091 82 I CA 0.986 62.277 61.300 -0.014 0.000 1.368 82 I CB -0.512 37.480 38.000 -0.013 0.000 1.058 82 I HN 0.019 nan 8.210 nan 0.000 0.410 83 A N 1.292 124.080 122.820 -0.054 0.000 1.884 83 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 83 A C 2.257 179.804 177.584 -0.062 0.000 1.197 83 A CA 2.625 54.609 52.037 -0.088 0.000 0.637 83 A CB -0.674 18.275 19.000 -0.086 0.000 0.827 83 A HN 0.338 nan 8.150 nan 0.000 0.450 84 K N 0.510 120.886 120.400 -0.039 0.000 2.020 84 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 84 K C 1.630 178.224 176.600 -0.010 0.000 1.050 84 K CA 2.511 58.784 56.287 -0.024 0.000 0.929 84 K CB -0.866 31.623 32.500 -0.018 0.000 0.714 84 K HN 0.448 nan 8.250 nan 0.000 0.443 85 D N -0.474 119.921 120.400 -0.007 0.000 2.182 85 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 85 D C 1.687 177.993 176.300 0.011 0.000 0.986 85 D CA 1.054 55.056 54.000 0.004 0.000 0.847 85 D CB -0.001 40.802 40.800 0.005 0.000 0.942 85 D HN 0.344 nan 8.370 nan 0.000 0.467 86 L N -0.179 121.044 121.223 -0.000 0.000 2.591 86 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 86 L C 0.097 176.996 176.870 0.049 0.000 1.133 86 L CA 0.174 55.026 54.840 0.019 0.000 0.880 86 L CB -0.174 41.871 42.059 -0.024 0.000 1.033 86 L HN 0.140 nan 8.230 nan 0.000 0.450 87 N N 0.592 119.309 118.700 0.028 0.000 2.780 87 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 87 N C -0.167 175.389 175.510 0.078 0.000 1.102 87 N CA 0.583 53.664 53.050 0.052 0.000 0.697 87 N CB -1.637 36.897 38.487 0.079 0.000 1.028 87 N HN 0.307 nan 8.380 nan 0.000 0.554 88 I N 1.500 122.062 120.570 -0.012 0.000 2.337 88 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 88 I C 1.757 177.873 176.117 -0.000 0.000 1.046 88 I CA -0.183 61.083 61.300 -0.056 0.000 1.324 88 I CB 0.765 38.558 38.000 -0.346 0.000 1.409 88 I HN 0.157 nan 8.210 nan 0.000 0.494 89 E N 5.094 125.339 120.200 0.075 0.000 2.250 89 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 89 E C -0.444 176.063 176.600 -0.155 0.000 0.986 89 E CA 0.632 57.012 56.400 -0.034 0.000 0.849 89 E CB 0.124 29.811 29.700 -0.020 0.000 0.797 89 E HN 0.466 nan 8.360 nan 0.000 0.482 90 Y N 0.610 120.936 120.300 0.043 0.000 2.549 90 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 90 Y C -0.105 175.935 175.900 0.232 0.000 1.053 90 Y CA -1.388 56.805 58.100 0.155 0.000 1.105 90 Y CB 2.241 40.827 38.460 0.209 0.000 1.258 90 Y HN -0.118 nan 8.280 nan 0.000 0.478 91 V N -0.010 120.179 119.914 0.459 0.000 2.888 91 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 91 V C -1.004 175.219 176.094 0.214 0.000 1.114 91 V CA -1.146 61.333 62.300 0.298 0.000 0.940 91 V CB 1.912 33.795 31.823 0.100 0.000 1.021 91 V HN 0.679 nan 8.190 nan 0.000 0.426 92 I N 4.133 124.735 120.570 0.053 0.000 2.359 92 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 92 I C -0.614 175.459 176.117 -0.073 0.000 0.987 92 I CA -0.494 60.733 61.300 -0.122 0.000 1.225 92 I CB 1.673 39.491 38.000 -0.304 0.000 1.366 92 I HN 0.540 nan 8.210 nan 0.000 0.466 93 I N 4.438 124.956 120.570 -0.086 0.000 2.533 93 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 93 I C 0.682 176.745 176.117 -0.090 0.000 1.056 93 I CA -0.449 60.793 61.300 -0.097 0.000 1.057 93 I CB 1.960 39.871 38.000 -0.148 0.000 1.240 93 I HN 0.849 nan 8.210 nan 0.000 0.423 94 G N 3.402 112.174 108.800 -0.046 0.000 2.136 94 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 94 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 94 G C 0.320 175.247 174.900 0.045 0.000 0.989 94 G CA -0.147 44.949 45.100 -0.006 0.000 0.682 94 G HN 0.812 nan 8.290 nan 0.000 0.522 95 H N 0.389 119.432 119.070 -0.044 0.000 3.004 95 H HA 0.169 4.725 4.556 -0.000 0.000 0.316 95 H C 1.887 177.205 175.328 -0.017 0.000 1.014 95 H CA 0.578 56.608 56.048 -0.030 0.000 1.454 95 H CB -0.013 29.694 29.762 -0.092 0.000 1.472 95 H HN 0.489 nan 8.280 nan 0.000 0.571 96 F N 4.090 123.874 119.950 -0.277 0.000 2.141 96 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 96 F C 1.654 177.438 175.800 -0.028 0.000 1.079 96 F CA 1.749 59.656 58.000 -0.156 0.000 1.264 96 F CB -0.307 38.540 39.000 -0.255 0.000 1.011 96 F HN 0.547 nan 8.300 nan 0.000 0.487 97 E N 0.233 119.921 120.200 -0.854 0.000 2.204 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 97 E C 2.121 178.713 176.600 -0.013 0.000 0.989 97 E CA 0.979 57.044 56.400 -0.558 0.000 0.824 97 E CB -0.203 29.291 29.700 -0.343 0.000 0.756 97 E HN 0.534 nan 8.360 nan 0.000 0.477 98 R N 0.181 120.742 120.500 0.102 0.000 2.276 98 R HA 0.114 4.454 4.340 -0.000 0.000 0.196 98 R C 1.975 178.367 176.300 0.152 0.000 0.961 98 R CA 0.187 56.456 56.100 0.281 0.000 1.024 98 R CB 0.196 30.589 30.300 0.155 0.000 0.940 98 R HN 0.051 nan 8.270 nan 0.000 0.480 99 R N 0.288 120.808 120.500 0.034 0.000 2.140 99 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 99 R C 2.074 178.338 176.300 -0.060 0.000 1.059 99 R CA 0.774 56.889 56.100 0.024 0.000 1.000 99 R CB 0.113 30.447 30.300 0.057 0.000 0.910 99 R HN 0.021 nan 8.270 nan 0.000 0.455 100 K N 0.333 120.606 120.400 -0.211 0.000 1.991 100 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 100 K C 1.562 177.847 176.600 -0.526 0.000 1.038 100 K CA 1.320 57.363 56.287 -0.406 0.000 0.943 100 K CB -0.076 31.988 32.500 -0.727 0.000 0.736 100 K HN 0.104 nan 8.250 nan 0.000 0.440 101 Y N -0.875 119.149 120.300 -0.460 0.000 2.571 101 Y HA -0.000 4.550 4.550 -0.000 0.000 0.294 101 Y C 0.254 175.273 175.900 -1.469 0.000 1.141 101 Y CA 0.081 57.609 58.100 -0.953 0.000 1.308 101 Y CB 0.256 37.980 38.460 -1.227 0.000 1.002 101 Y HN -0.014 nan 8.280 nan 0.000 0.551 102 F N -0.498 119.317 119.950 -0.225 0.000 2.593 102 F HA 0.292 4.819 4.527 0.000 0.000 0.336 102 F C -0.160 175.495 175.800 -0.242 0.000 1.491 102 F CA -1.434 56.391 58.000 -0.291 0.000 1.114 102 F CB -0.477 38.462 39.000 -0.101 0.000 1.468 102 F HN 0.045 nan 8.300 nan 0.000 0.579 103 H N -0.018 119.098 119.070 0.076 0.000 1.696 103 H HA -0.209 4.347 4.556 0.000 0.000 0.343 103 H C 0.354 175.723 175.328 0.070 0.000 0.836 103 H CA 0.582 56.662 56.048 0.053 0.000 1.119 103 H CB -1.043 28.746 29.762 0.044 0.000 1.544 103 H HN 0.617 nan 8.280 nan 0.000 0.301 104 E N 1.069 121.344 120.200 0.124 0.000 2.354 104 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 104 E C 0.760 177.404 176.600 0.074 0.000 1.036 104 E CA 0.061 56.513 56.400 0.087 0.000 0.876 104 E CB 0.883 30.622 29.700 0.065 0.000 1.009 104 E HN 0.544 nan 8.360 nan 0.000 0.416 105 T N -0.822 113.762 114.554 0.051 0.000 2.916 105 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 105 T C 0.601 175.322 174.700 0.034 0.000 1.064 105 T CA -0.929 61.199 62.100 0.048 0.000 1.011 105 T CB 1.316 70.211 68.868 0.047 0.000 1.152 105 T HN 0.247 nan 8.240 nan 0.000 0.510 106 D N 0.802 121.231 120.400 0.047 0.000 2.172 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 106 D C 1.583 177.908 176.300 0.042 0.000 0.999 106 D CA 1.625 55.661 54.000 0.060 0.000 0.856 106 D CB 0.042 40.882 40.800 0.068 0.000 0.934 106 D HN 0.692 nan 8.370 nan 0.000 0.453 107 E N 0.984 121.199 120.200 0.025 0.000 2.047 107 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 107 E C 1.756 178.342 176.600 -0.023 0.000 0.987 107 E CA 0.883 57.287 56.400 0.007 0.000 0.799 107 E CB -0.210 29.494 29.700 0.006 0.000 0.752 107 E HN 0.256 nan 8.360 nan 0.000 0.449 108 D N 0.128 120.509 120.400 -0.031 0.000 2.104 108 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 108 D C 2.052 178.301 176.300 -0.086 0.000 0.994 108 D CA 1.011 54.966 54.000 -0.076 0.000 0.830 108 D CB -0.341 40.426 40.800 -0.054 0.000 0.959 108 D HN 0.032 nan 8.370 nan 0.000 0.452 109 V N 1.479 121.358 119.914 -0.059 0.000 2.261 109 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 109 V C 2.567 178.615 176.094 -0.076 0.000 1.047 109 V CA 1.958 64.201 62.300 -0.095 0.000 1.015 109 V CB -0.506 31.248 31.823 -0.115 0.000 0.642 109 V HN 0.114 nan 8.190 nan 0.000 0.446 110 R N 1.256 121.753 120.500 -0.005 0.000 2.112 110 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 110 R C 1.995 178.284 176.300 -0.018 0.000 1.137 110 R CA 2.593 58.715 56.100 0.037 0.000 0.944 110 R CB -0.865 29.463 30.300 0.047 0.000 0.857 110 R HN 0.576 nan 8.270 nan 0.000 0.435 111 E N -0.184 119.981 120.200 -0.059 0.000 2.110 111 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 111 E C 1.949 178.479 176.600 -0.116 0.000 0.988 111 E CA 1.623 57.965 56.400 -0.096 0.000 0.804 111 E CB 0.045 29.654 29.700 -0.151 0.000 0.745 111 E HN 0.416 nan 8.360 nan 0.000 0.458 112 K N 0.431 120.754 120.400 -0.128 0.000 2.001 112 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 112 K C 2.151 178.694 176.600 -0.096 0.000 1.048 112 K CA 0.693 56.904 56.287 -0.127 0.000 0.932 112 K CB -0.226 32.195 32.500 -0.132 0.000 0.715 112 K HN 0.131 nan 8.250 nan 0.000 0.437 113 L N 1.880 123.047 121.223 -0.094 0.000 2.079 113 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 113 L C 2.339 179.183 176.870 -0.044 0.000 1.081 113 L CA 1.811 56.605 54.840 -0.075 0.000 0.752 113 L CB -0.542 41.467 42.059 -0.084 0.000 0.896 113 L HN 0.358 nan 8.230 nan 0.000 0.433 114 Q N -0.800 118.979 119.800 -0.035 0.000 2.297 114 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 114 Q C 1.939 177.918 176.000 -0.035 0.000 0.962 114 Q CA 1.253 57.041 55.803 -0.025 0.000 0.879 114 Q CB 0.155 28.883 28.738 -0.018 0.000 0.947 114 Q HN 0.574 nan 8.270 nan 0.000 0.462 115 A N -0.091 122.697 122.820 -0.052 0.000 1.861 115 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 115 A C 2.219 179.776 177.584 -0.045 0.000 1.199 115 A CA 1.121 53.127 52.037 -0.051 0.000 0.613 115 A CB -0.531 18.425 19.000 -0.074 0.000 0.846 115 A HN 0.394 nan 8.150 nan 0.000 0.446 116 S N 0.227 115.896 115.700 -0.051 0.000 2.365 116 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 116 S C 1.787 176.360 174.600 -0.044 0.000 1.039 116 S CA 1.780 59.952 58.200 -0.047 0.000 1.033 116 S CB -0.484 62.687 63.200 -0.049 0.000 0.887 116 S HN 0.345 nan 8.310 nan 0.000 0.447 117 L N 1.571 122.768 121.223 -0.042 0.000 2.083 117 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 117 L C 2.270 179.123 176.870 -0.030 0.000 1.083 117 L CA 1.525 56.342 54.840 -0.039 0.000 0.752 117 L CB -0.488 41.550 42.059 -0.035 0.000 0.899 117 L HN 0.222 nan 8.230 nan 0.000 0.433 118 K N -0.734 119.651 120.400 -0.025 0.000 2.442 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 118 K C 0.985 177.575 176.600 -0.017 0.000 1.042 118 K CA 0.915 57.192 56.287 -0.017 0.000 0.958 118 K CB 0.094 32.586 32.500 -0.013 0.000 0.766 118 K HN 0.367 nan 8.250 nan 0.000 0.474 119 N N 0.819 119.505 118.700 -0.024 0.000 2.177 119 N HA 0.046 4.786 4.740 -0.000 0.000 0.218 119 N C -1.006 174.486 175.510 -0.030 0.000 1.182 119 N CA 0.132 53.168 53.050 -0.023 0.000 0.882 119 N CB 0.516 38.989 38.487 -0.024 0.000 1.052 119 N HN 0.216 nan 8.380 nan 0.000 0.519 120 N N 0.634 119.312 118.700 -0.035 0.000 2.780 120 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 120 N C -1.238 174.231 175.510 -0.069 0.000 1.076 120 N CA 0.171 53.194 53.050 -0.045 0.000 0.688 120 N CB -1.410 37.057 38.487 -0.033 0.000 0.957 120 N HN 0.210 nan 8.380 nan 0.000 0.551 121 L N 0.686 121.864 121.223 -0.074 0.000 2.280 121 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 121 L C 0.591 177.385 176.870 -0.127 0.000 1.023 121 L CA -0.751 54.031 54.840 -0.096 0.000 0.819 121 L CB 1.214 43.238 42.059 -0.059 0.000 1.212 121 L HN 0.040 nan 8.230 nan 0.000 0.420 122 K N 2.579 122.831 120.400 -0.246 0.000 2.382 122 K HA 0.536 4.856 4.320 -0.000 0.000 0.275 122 K C -0.165 176.377 176.600 -0.096 0.000 1.009 122 K CA -0.199 55.929 56.287 -0.266 0.000 0.970 122 K CB 1.035 33.158 32.500 -0.627 0.000 0.934 122 K HN 0.672 nan 8.250 nan 0.000 0.479 123 A N 2.284 125.105 122.820 0.001 0.000 2.356 123 A HA 0.377 4.697 4.320 -0.000 0.000 0.310 123 A C -0.755 176.875 177.584 0.078 0.000 1.075 123 A CA -0.775 51.305 52.037 0.071 0.000 0.746 123 A CB 1.294 20.285 19.000 -0.015 0.000 1.221 123 A HN 0.433 nan 8.150 nan 0.000 0.443 124 V N 3.985 123.975 119.914 0.127 0.000 2.284 124 V HA 0.195 4.315 4.120 -0.000 0.000 0.260 124 V C -0.054 176.003 176.094 -0.062 0.000 1.084 124 V CA -0.195 62.117 62.300 0.020 0.000 0.894 124 V CB 0.593 32.443 31.823 0.045 0.000 1.119 124 V HN 0.606 nan 8.190 nan 0.000 0.484 125 V N 4.463 124.330 119.914 -0.077 0.000 2.461 125 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 125 V C 0.379 176.439 176.094 -0.056 0.000 1.047 125 V CA -0.392 61.827 62.300 -0.136 0.000 0.955 125 V CB 1.006 32.632 31.823 -0.328 0.000 0.988 125 V HN 0.854 nan 8.190 nan 0.000 0.471 126 C N 5.351 124.612 119.300 -0.064 0.000 2.401 126 C HA 1.019 5.479 4.460 -0.000 0.000 0.356 126 C C -0.248 174.784 174.990 0.071 0.000 1.192 126 C CA -0.667 58.283 59.018 -0.112 0.000 2.028 126 C CB 0.814 28.479 27.740 -0.125 0.000 2.344 126 C HN 0.961 nan 8.230 nan 0.000 0.525 127 F N -1.130 118.828 119.950 0.012 0.000 2.944 127 F HA 0.794 5.321 4.527 -0.000 0.000 0.324 127 F C -0.415 175.419 175.800 0.056 0.000 1.151 127 F CA -0.195 57.839 58.000 0.056 0.000 0.883 127 F CB 0.644 39.726 39.000 0.137 0.000 1.341 127 F HN 1.108 nan 8.300 nan 0.000 0.456 128 G N 0.028 109.064 108.800 0.393 0.000 2.328 128 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 128 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 128 G C -2.435 172.616 174.900 0.252 0.000 1.413 128 G CA -0.462 44.806 45.100 0.279 0.000 0.817 128 G HN 1.095 nan 8.290 nan 0.000 0.546 129 E N -0.389 119.984 120.200 0.289 0.000 2.222 129 E HA 0.676 5.026 4.350 -0.000 0.000 0.267 129 E C 0.286 177.013 176.600 0.212 0.000 0.963 129 E CA -0.241 56.307 56.400 0.246 0.000 0.837 129 E CB 1.858 31.721 29.700 0.272 0.000 1.183 129 E HN 0.729 nan 8.360 nan 0.000 0.403 130 S N 1.367 117.156 115.700 0.149 0.000 2.681 130 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 130 S C 1.012 175.719 174.600 0.178 0.000 1.209 130 S CA -0.738 57.532 58.200 0.116 0.000 0.988 130 S CB 0.826 64.068 63.200 0.069 0.000 1.006 130 S HN 0.586 nan 8.310 nan 0.000 0.558 131 L N 0.314 121.624 121.223 0.145 0.000 2.362 131 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 131 L C 2.211 179.140 176.870 0.098 0.000 1.134 131 L CA 1.780 56.721 54.840 0.168 0.000 0.807 131 L CB -1.021 41.108 42.059 0.117 0.000 0.927 131 L HN 0.988 nan 8.230 nan 0.000 0.447 132 E N -1.252 118.991 120.200 0.072 0.000 2.060 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.189 132 E C 2.001 178.624 176.600 0.038 0.000 0.974 132 E CA 0.615 57.042 56.400 0.045 0.000 0.808 132 E CB -0.063 29.659 29.700 0.036 0.000 0.768 132 E HN 0.648 nan 8.360 nan 0.000 0.453 133 Q N 0.356 120.188 119.800 0.052 0.000 2.084 133 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 133 Q C 2.345 178.351 176.000 0.011 0.000 0.978 133 Q CA 1.434 57.261 55.803 0.041 0.000 0.844 133 Q CB -0.153 28.625 28.738 0.067 0.000 0.898 133 Q HN 0.143 nan 8.270 nan 0.000 0.426 134 R N 1.184 121.683 120.500 -0.003 0.000 2.070 134 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 134 R C 1.986 178.225 176.300 -0.101 0.000 1.137 134 R CA 1.774 57.807 56.100 -0.112 0.000 0.945 134 R CB -0.091 30.031 30.300 -0.296 0.000 0.845 134 R HN 0.381 nan 8.270 nan 0.000 0.430 135 E N -0.201 119.962 120.200 -0.061 0.000 2.515 135 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 135 E C 1.066 177.647 176.600 -0.032 0.000 1.071 135 E CA 0.584 56.955 56.400 -0.048 0.000 0.880 135 E CB 0.138 29.827 29.700 -0.019 0.000 0.828 135 E HN 0.308 nan 8.360 nan 0.000 0.540 136 Q N 0.670 120.455 119.800 -0.025 0.000 2.282 136 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 136 Q C -0.169 175.817 176.000 -0.024 0.000 0.878 136 Q CA -0.076 55.717 55.803 -0.016 0.000 0.944 136 Q CB 0.313 29.049 28.738 -0.003 0.000 1.100 136 Q HN 0.303 nan 8.270 nan 0.000 0.509 137 N N 1.509 120.185 118.700 -0.041 0.000 2.696 137 N HA -0.188 4.552 4.740 -0.000 0.000 0.256 137 N C -0.321 175.172 175.510 -0.029 0.000 1.031 137 N CA 0.775 53.797 53.050 -0.046 0.000 0.730 137 N CB -0.606 37.855 38.487 -0.043 0.000 0.894 137 N HN 0.336 nan 8.380 nan 0.000 0.544 138 K N -1.227 119.161 120.400 -0.019 0.000 2.501 138 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 138 K C 1.711 178.316 176.600 0.008 0.000 1.067 138 K CA 0.507 56.791 56.287 -0.005 0.000 1.060 138 K CB 0.591 33.094 32.500 0.004 0.000 0.873 138 K HN 0.385 nan 8.250 nan 0.000 0.540 139 T N 0.070 114.626 114.554 0.003 0.000 2.595 139 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 139 T C 1.880 176.601 174.700 0.034 0.000 1.058 139 T CA 1.226 63.349 62.100 0.037 0.000 1.166 139 T CB -0.315 68.566 68.868 0.021 0.000 0.863 139 T HN 0.138 nan 8.240 nan 0.000 0.415 140 I N 1.670 122.243 120.570 0.004 0.000 2.185 140 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 140 I C 2.949 179.058 176.117 -0.012 0.000 1.088 140 I CA 2.256 63.551 61.300 -0.007 0.000 1.347 140 I CB -0.609 37.379 38.000 -0.019 0.000 1.041 140 I HN 0.536 nan 8.210 nan 0.000 0.415 141 E N 0.876 121.071 120.200 -0.009 0.000 2.110 141 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 141 E C 2.239 178.835 176.600 -0.007 0.000 0.988 141 E CA 1.483 57.876 56.400 -0.012 0.000 0.804 141 E CB 0.194 29.890 29.700 -0.008 0.000 0.745 141 E HN 0.330 nan 8.360 nan 0.000 0.458 142 V N 1.612 121.535 119.914 0.015 0.000 2.239 142 V HA -0.229 3.891 4.120 -0.000 0.000 0.242 142 V C 2.411 178.515 176.094 0.016 0.000 1.038 142 V CA 1.300 63.620 62.300 0.033 0.000 1.002 142 V CB -0.430 31.441 31.823 0.080 0.000 0.641 142 V HN 0.357 nan 8.190 nan 0.000 0.449 143 I N 0.719 121.318 120.570 0.048 0.000 2.479 143 I HA -0.259 3.911 4.170 -0.000 0.000 0.258 143 I C 2.307 178.324 176.117 -0.167 0.000 1.165 143 I CA 1.946 63.246 61.300 0.001 0.000 1.422 143 I CB -2.001 36.051 38.000 0.087 0.000 1.087 143 I HN 0.389 nan 8.210 nan 0.000 0.441 144 T N 0.522 115.013 114.554 -0.106 0.000 2.894 144 T HA -0.087 4.263 4.350 -0.000 0.000 0.258 144 T C 2.012 176.628 174.700 -0.141 0.000 1.043 144 T CA 0.760 62.782 62.100 -0.132 0.000 1.141 144 T CB 0.014 68.833 68.868 -0.082 0.000 0.873 144 T HN 0.229 nan 8.240 nan 0.000 0.449 145 K N 1.429 121.775 120.400 -0.090 0.000 2.147 145 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 145 K C 2.026 178.582 176.600 -0.073 0.000 1.049 145 K CA 1.399 57.647 56.287 -0.066 0.000 0.936 145 K CB -0.111 32.373 32.500 -0.026 0.000 0.722 145 K HN 0.446 nan 8.250 nan 0.000 0.446 146 Q N -0.037 119.704 119.800 -0.099 0.000 2.096 146 Q HA -0.029 4.311 4.340 -0.000 0.000 0.197 146 Q C 2.164 178.086 176.000 -0.131 0.000 0.964 146 Q CA 1.019 56.782 55.803 -0.067 0.000 0.838 146 Q CB 0.135 28.848 28.738 -0.042 0.000 0.906 146 Q HN 0.074 nan 8.270 nan 0.000 0.444 147 V N 1.559 121.215 119.914 -0.430 0.000 2.548 147 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 147 V C 2.029 177.710 176.094 -0.689 0.000 1.055 147 V CA 1.391 63.301 62.300 -0.650 0.000 1.065 147 V CB -0.301 31.142 31.823 -0.633 0.000 0.681 147 V HN 0.246 nan 8.190 nan 0.000 0.462 148 K N 0.372 120.549 120.400 -0.372 0.000 2.217 148 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 148 K C 2.255 178.730 176.600 -0.209 0.000 1.051 148 K CA 1.158 57.279 56.287 -0.277 0.000 0.952 148 K CB -0.363 32.041 32.500 -0.161 0.000 0.736 148 K HN 0.451 nan 8.250 nan 0.000 0.453 149 A N 1.224 123.977 122.820 -0.110 0.000 1.986 149 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 149 A C 1.731 179.378 177.584 0.104 0.000 1.171 149 A CA 1.734 53.795 52.037 0.039 0.000 0.640 149 A CB -0.500 18.586 19.000 0.144 0.000 0.811 149 A HN 0.484 nan 8.150 nan 0.000 0.451 150 F N -4.911 115.007 119.950 -0.054 0.000 2.856 150 F HA 0.331 4.858 4.527 -0.000 0.000 0.338 150 F C 1.414 177.185 175.800 -0.048 0.000 1.005 150 F CA 0.312 58.284 58.000 -0.046 0.000 1.155 150 F CB -0.126 38.850 39.000 -0.041 0.000 1.010 150 F HN -0.093 nan 8.300 nan 0.000 0.587 151 V N 3.200 122.585 119.914 -0.880 0.000 2.252 151 V HA -0.353 3.767 4.120 -0.000 0.000 0.255 151 V C 1.760 177.743 176.094 -0.184 0.000 1.071 151 V CA 2.890 64.855 62.300 -0.559 0.000 1.050 151 V CB -0.655 30.876 31.823 -0.486 0.000 0.654 151 V HN 0.657 nan 8.190 nan 0.000 0.448 152 D N -0.984 119.342 120.400 -0.123 0.000 2.490 152 D HA -0.060 4.580 4.640 -0.000 0.000 0.255 152 D C 1.207 177.502 176.300 -0.009 0.000 1.248 152 D CA 0.473 54.453 54.000 -0.033 0.000 0.887 152 D CB -0.072 40.710 40.800 -0.030 0.000 0.978 152 D HN 0.535 nan 8.370 nan 0.000 0.491 153 L N -0.597 120.617 121.223 -0.014 0.000 2.766 153 L HA 0.252 4.592 4.340 -0.000 0.000 0.241 153 L C 1.084 177.929 176.870 -0.043 0.000 1.080 153 L CA -0.225 54.616 54.840 0.002 0.000 0.909 153 L CB 0.658 42.744 42.059 0.046 0.000 1.277 153 L HN -0.051 nan 8.230 nan 0.000 0.510 154 I N 2.581 123.073 120.570 -0.129 0.000 2.671 154 I HA -0.125 4.045 4.170 -0.000 0.000 0.285 154 I C 0.941 176.915 176.117 -0.239 0.000 1.148 154 I CA 0.069 61.153 61.300 -0.359 0.000 1.386 154 I CB 0.374 37.821 38.000 -0.921 0.000 1.406 154 I HN 0.320 nan 8.210 nan 0.000 0.540 155 D N 5.789 126.116 120.400 -0.121 0.000 2.232 155 D HA -0.094 4.546 4.640 -0.000 0.000 0.220 155 D C 0.738 177.090 176.300 0.088 0.000 0.982 155 D CA 0.427 54.443 54.000 0.026 0.000 0.892 155 D CB -0.184 40.624 40.800 0.013 0.000 1.040 155 D HN 0.394 nan 8.370 nan 0.000 0.463 156 N N -0.059 118.644 118.700 0.006 0.000 2.419 156 N HA 0.033 4.773 4.740 -0.000 0.000 0.264 156 N C -1.057 174.452 175.510 -0.001 0.000 1.031 156 N CA -0.511 52.580 53.050 0.068 0.000 0.951 156 N CB 0.544 39.048 38.487 0.028 0.000 1.101 156 N HN -0.072 nan 8.380 nan 0.000 0.488 157 F N 2.006 121.969 119.950 0.022 0.000 2.757 157 F HA 0.189 4.716 4.527 -0.000 0.000 0.292 157 F C 0.705 176.524 175.800 0.033 0.000 1.204 157 F CA -0.133 57.884 58.000 0.027 0.000 1.417 157 F CB 0.321 39.335 39.000 0.023 0.000 1.001 157 F HN 0.482 nan 8.300 nan 0.000 0.508 158 D N -1.816 118.640 120.400 0.092 0.000 2.461 158 D HA 0.034 4.674 4.640 -0.000 0.000 0.266 158 D C 1.409 177.732 176.300 0.038 0.000 1.085 158 D CA 0.418 54.469 54.000 0.086 0.000 0.887 158 D CB -0.173 40.685 40.800 0.096 0.000 1.309 158 D HN 0.177 nan 8.370 nan 0.000 0.498 159 N N 0.137 118.830 118.700 -0.012 0.000 2.571 159 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 159 N C -0.443 175.026 175.510 -0.068 0.000 1.154 159 N CA 0.276 53.294 53.050 -0.054 0.000 0.907 159 N CB 1.022 39.467 38.487 -0.070 0.000 0.977 159 N HN -0.059 nan 8.380 nan 0.000 0.449 160 V N 1.638 121.505 119.914 -0.079 0.000 2.638 160 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 160 V C -0.850 175.203 176.094 -0.068 0.000 1.052 160 V CA -0.770 61.487 62.300 -0.071 0.000 0.885 160 V CB 2.004 33.769 31.823 -0.098 0.000 0.999 160 V HN -0.070 nan 8.190 nan 0.000 0.424 161 I N 5.141 125.655 120.570 -0.093 0.000 2.447 161 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 161 I C -0.154 175.926 176.117 -0.060 0.000 1.023 161 I CA -0.143 61.053 61.300 -0.173 0.000 1.083 161 I CB 1.758 39.413 38.000 -0.576 0.000 1.245 161 I HN 0.384 nan 8.210 nan 0.000 0.434 162 L N 6.119 127.360 121.223 0.031 0.000 2.395 162 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 162 L C -0.491 176.363 176.870 -0.027 0.000 1.133 162 L CA -0.765 54.143 54.840 0.113 0.000 0.812 162 L CB 0.957 43.176 42.059 0.266 0.000 1.125 162 L HN 0.245 nan 8.230 nan 0.000 0.452 163 V N 2.029 121.853 119.914 -0.150 0.000 2.709 163 V HA 0.301 4.421 4.120 -0.000 0.000 0.308 163 V C -1.128 174.648 176.094 -0.531 0.000 1.062 163 V CA -0.757 61.413 62.300 -0.218 0.000 0.901 163 V CB 1.904 33.635 31.823 -0.154 0.000 1.003 163 V HN 0.494 nan 8.190 nan 0.000 0.425 164 Y N 3.016 122.992 120.300 -0.540 0.000 2.335 164 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 164 Y C -0.072 175.596 175.900 -0.386 0.000 0.977 164 Y CA -0.870 56.862 58.100 -0.613 0.000 1.114 164 Y CB 1.661 39.869 38.460 -0.420 0.000 1.182 164 Y HN 0.734 nan 8.280 nan 0.000 0.463 165 E N 8.424 128.062 120.200 -0.936 0.000 2.141 165 E HA 0.243 4.593 4.350 -0.000 0.000 0.259 165 E C -2.569 173.424 176.600 -1.011 0.000 0.883 165 E CA -2.390 53.472 56.400 -0.895 0.000 0.744 165 E CB 1.277 30.602 29.700 -0.624 0.000 1.150 165 E HN 0.440 nan 8.360 nan 0.000 0.420 166 P HA -0.008 nan 4.420 nan 0.000 0.244 166 P C 0.544 177.214 177.300 -1.049 0.000 1.723 166 P CA 0.173 62.615 63.100 -1.098 0.000 1.110 166 P CB -0.015 31.041 31.700 -1.074 0.000 1.972 167 L N 1.009 121.824 121.223 -0.680 0.000 2.043 167 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 167 L C 2.537 179.181 176.870 -0.375 0.000 1.075 167 L CA 1.429 55.937 54.840 -0.554 0.000 0.752 167 L CB -1.320 40.528 42.059 -0.351 0.000 0.891 167 L HN 0.377 nan 8.230 nan 0.000 0.432 168 W N 0.159 121.374 121.300 -0.140 0.000 2.596 168 W HA -0.061 4.599 4.660 -0.000 0.000 0.255 168 W C 1.261 177.744 176.519 -0.059 0.000 1.232 168 W CA 0.623 57.927 57.345 -0.069 0.000 1.230 168 W CB -0.708 28.742 29.460 -0.017 0.000 1.141 168 W HN 0.248 nan 8.180 nan 0.000 0.628 169 A N 0.123 122.666 122.820 -0.463 0.000 2.150 169 A HA 0.263 4.583 4.320 -0.000 0.000 0.191 169 A C 0.676 178.065 177.584 -0.325 0.000 1.591 169 A CA -0.394 51.396 52.037 -0.410 0.000 1.142 169 A CB -0.335 18.203 19.000 -0.769 0.000 1.326 169 A HN 0.106 nan 8.150 nan 0.000 0.470 170 I N 1.408 121.727 120.570 -0.418 0.000 2.483 170 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 170 I C 1.425 177.411 176.117 -0.218 0.000 1.112 170 I CA 1.214 62.307 61.300 -0.345 0.000 1.350 170 I CB 0.383 38.060 38.000 -0.539 0.000 1.419 170 I HN 0.576 nan 8.210 nan 0.000 0.523 171 G N 4.445 113.172 108.800 -0.122 0.000 3.047 171 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.203 171 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.203 171 G C 0.949 175.826 174.900 -0.039 0.000 1.444 171 G CA 0.096 45.163 45.100 -0.054 0.000 1.020 171 G HN 0.582 nan 8.290 nan 0.000 0.563 172 T N 1.205 115.733 114.554 -0.043 0.000 3.736 172 T HA 0.329 4.679 4.350 -0.000 0.000 0.263 172 T C 2.311 177.010 174.700 -0.002 0.000 1.195 172 T CA 1.524 63.618 62.100 -0.009 0.000 0.986 172 T CB -1.228 67.650 68.868 0.017 0.000 0.990 172 T HN 2.470 nan 8.240 nan 0.000 0.582 173 G N 0.586 109.378 108.800 -0.013 0.000 2.309 173 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 173 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 173 G C 0.187 175.087 174.900 0.000 0.000 1.002 173 G CA 1.027 46.124 45.100 -0.005 0.000 0.786 173 G HN 0.686 nan 8.290 nan 0.000 0.511 174 K N -1.027 119.367 120.400 -0.010 0.000 2.502 174 K HA 0.769 5.089 4.320 -0.000 0.000 0.256 174 K C -0.213 176.368 176.600 -0.032 0.000 1.053 174 K CA 0.041 56.334 56.287 0.009 0.000 1.002 174 K CB 1.156 33.691 32.500 0.058 0.000 1.384 174 K HN 0.219 nan 8.250 nan 0.000 0.537 175 T N -0.151 114.395 114.554 -0.014 0.000 4.445 175 T HA 0.235 4.585 4.350 -0.000 0.000 0.365 175 T C -0.842 173.876 174.700 0.029 0.000 0.885 175 T CA -0.927 61.151 62.100 -0.036 0.000 0.987 175 T CB 0.905 69.770 68.868 -0.005 0.000 1.150 175 T HN 0.670 nan 8.240 nan 0.000 0.464 176 A N 3.220 126.030 122.820 -0.017 0.000 2.565 176 A HA 0.509 4.829 4.320 -0.000 0.000 0.237 176 A C 1.108 178.770 177.584 0.130 0.000 1.053 176 A CA 0.296 52.459 52.037 0.209 0.000 0.755 176 A CB -0.272 18.876 19.000 0.246 0.000 0.980 176 A HN 1.234 nan 8.150 nan 0.000 0.506 177 T N 1.237 115.877 114.554 0.143 0.000 2.899 177 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 177 T C -1.788 172.904 174.700 -0.013 0.000 1.033 177 T CA -1.283 60.846 62.100 0.050 0.000 1.084 177 T CB 0.831 69.733 68.868 0.057 0.000 0.979 177 T HN 0.354 nan 8.240 nan 0.000 0.532 178 P HA -0.139 nan 4.420 nan 0.000 0.216 178 P C 1.223 178.472 177.300 -0.085 0.000 1.154 178 P CA 1.198 64.217 63.100 -0.135 0.000 0.865 178 P CB 0.081 31.719 31.700 -0.103 0.000 0.789 179 E N -0.766 119.416 120.200 -0.029 0.000 2.072 179 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 179 E C 2.153 178.768 176.600 0.025 0.000 0.985 179 E CA 1.152 57.548 56.400 -0.006 0.000 0.801 179 E CB -0.847 28.855 29.700 0.004 0.000 0.750 179 E HN 0.374 nan 8.360 nan 0.000 0.452 180 Q N 0.266 120.106 119.800 0.067 0.000 2.002 180 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 180 Q C 2.313 178.424 176.000 0.185 0.000 0.988 180 Q CA 1.622 57.503 55.803 0.129 0.000 0.843 180 Q CB -0.389 28.479 28.738 0.217 0.000 0.908 180 Q HN 0.328 nan 8.270 nan 0.000 0.420 181 A N 0.985 123.938 122.820 0.221 0.000 1.927 181 A HA -0.361 3.959 4.320 -0.000 0.000 0.220 181 A C 2.073 179.768 177.584 0.184 0.000 1.185 181 A CA 2.103 54.331 52.037 0.320 0.000 0.639 181 A CB -0.856 18.201 19.000 0.096 0.000 0.820 181 A HN 0.398 nan 8.150 nan 0.000 0.451 182 Q N 0.141 119.943 119.800 0.003 0.000 2.045 182 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 182 Q C 1.834 177.874 176.000 0.065 0.000 0.991 182 Q CA 2.222 58.008 55.803 -0.028 0.000 0.851 182 Q CB -0.658 28.056 28.738 -0.040 0.000 0.911 182 Q HN 0.658 nan 8.270 nan 0.000 0.418 183 L N -0.689 120.570 121.223 0.060 0.000 1.963 183 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 183 L C 2.404 179.299 176.870 0.040 0.000 1.076 183 L CA 1.751 56.618 54.840 0.045 0.000 0.772 183 L CB -1.007 41.070 42.059 0.030 0.000 0.892 183 L HN 0.183 nan 8.230 nan 0.000 0.435 184 V N -0.603 119.328 119.914 0.028 0.000 2.250 184 V HA -0.411 3.709 4.120 -0.000 0.000 0.250 184 V C 2.449 178.482 176.094 -0.102 0.000 1.060 184 V CA 2.126 64.359 62.300 -0.112 0.000 1.030 184 V CB -0.927 30.659 31.823 -0.395 0.000 0.643 184 V HN 0.474 nan 8.190 nan 0.000 0.445 185 H N -0.131 118.850 119.070 -0.149 0.000 2.267 185 H HA -0.288 4.268 4.556 -0.000 0.000 0.291 185 H C 2.523 177.845 175.328 -0.010 0.000 1.094 185 H CA 2.417 58.436 56.048 -0.048 0.000 1.227 185 H CB -0.143 29.638 29.762 0.032 0.000 1.351 185 H HN 0.367 nan 8.280 nan 0.000 0.483 186 K N 0.763 121.243 120.400 0.132 0.000 2.074 186 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 186 K C 2.086 178.705 176.600 0.033 0.000 1.048 186 K CA 1.855 58.184 56.287 0.071 0.000 0.926 186 K CB 0.005 32.535 32.500 0.049 0.000 0.713 186 K HN 0.097 nan 8.250 nan 0.000 0.444 187 E N 0.483 120.689 120.200 0.010 0.000 2.274 187 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 187 E C 1.611 178.202 176.600 -0.015 0.000 0.996 187 E CA 0.702 57.096 56.400 -0.011 0.000 0.840 187 E CB 0.070 29.754 29.700 -0.027 0.000 0.772 187 E HN 0.396 nan 8.360 nan 0.000 0.491 188 I N -0.606 119.959 120.570 -0.008 0.000 2.339 188 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 188 I C 2.529 178.662 176.117 0.026 0.000 1.096 188 I CA 0.584 61.894 61.300 0.017 0.000 1.408 188 I CB -0.238 37.804 38.000 0.070 0.000 1.092 188 I HN 0.025 nan 8.210 nan 0.000 0.423 189 R N 1.673 122.199 120.500 0.043 0.000 2.105 189 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 189 R C 2.302 178.616 176.300 0.022 0.000 1.135 189 R CA 1.845 57.975 56.100 0.050 0.000 0.967 189 R CB -0.129 30.209 30.300 0.064 0.000 0.861 189 R HN 0.236 nan 8.270 nan 0.000 0.442 190 K N 0.661 121.067 120.400 0.010 0.000 1.985 190 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 190 K C 1.981 178.570 176.600 -0.018 0.000 1.047 190 K CA 1.916 58.200 56.287 -0.006 0.000 0.932 190 K CB -0.213 32.282 32.500 -0.009 0.000 0.716 190 K HN 0.199 nan 8.250 nan 0.000 0.439 191 I N 1.322 121.876 120.570 -0.028 0.000 2.399 191 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 191 I C 2.089 178.178 176.117 -0.046 0.000 1.146 191 I CA 0.904 62.174 61.300 -0.050 0.000 1.412 191 I CB -0.201 37.751 38.000 -0.080 0.000 1.076 191 I HN 0.071 nan 8.210 nan 0.000 0.432 192 V N 0.817 120.720 119.914 -0.019 0.000 2.548 192 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 192 V C 2.483 178.569 176.094 -0.012 0.000 1.055 192 V CA 1.723 64.028 62.300 0.008 0.000 1.065 192 V CB -0.640 31.219 31.823 0.061 0.000 0.681 192 V HN 0.422 nan 8.190 nan 0.000 0.462 193 K N 0.510 120.896 120.400 -0.023 0.000 2.103 193 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 193 K C 1.121 177.696 176.600 -0.042 0.000 1.052 193 K CA 1.730 57.993 56.287 -0.039 0.000 0.945 193 K CB -0.112 32.370 32.500 -0.030 0.000 0.722 193 K HN 0.414 nan 8.250 nan 0.000 0.443 194 D N -0.447 119.931 120.400 -0.037 0.000 2.325 194 D HA -0.021 4.619 4.640 -0.000 0.000 0.234 194 D C 0.579 176.855 176.300 -0.040 0.000 1.122 194 D CA 0.733 54.711 54.000 -0.037 0.000 0.850 194 D CB 0.869 41.647 40.800 -0.036 0.000 0.921 194 D HN 0.439 nan 8.370 nan 0.000 0.513 195 T N -5.349 109.182 114.554 -0.038 0.000 3.073 195 T HA 0.103 4.453 4.350 -0.000 0.000 0.264 195 T C 1.191 175.882 174.700 -0.014 0.000 0.893 195 T CA -0.123 61.957 62.100 -0.034 0.000 0.863 195 T CB -0.115 68.721 68.868 -0.052 0.000 1.247 195 T HN 0.154 nan 8.240 nan 0.000 0.546 196 C N 1.496 120.781 119.300 -0.026 0.000 4.015 196 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 196 C C 1.274 176.176 174.990 -0.146 0.000 1.724 196 C CA -0.227 58.762 59.018 -0.048 0.000 1.828 196 C CB -0.110 27.651 27.740 0.035 0.000 3.083 196 C HN 1.163 nan 8.230 nan 0.000 0.640 197 G N 1.362 110.095 108.800 -0.112 0.000 2.662 197 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 197 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 197 G C 0.027 174.849 174.900 -0.130 0.000 1.271 197 G CA -0.064 44.964 45.100 -0.121 0.000 0.816 197 G HN 0.321 nan 8.290 nan 0.000 0.608 198 E N 0.469 120.610 120.200 -0.099 0.000 2.051 198 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 198 E C 2.456 178.996 176.600 -0.101 0.000 0.979 198 E CA 1.369 57.720 56.400 -0.081 0.000 0.803 198 E CB -0.051 29.616 29.700 -0.054 0.000 0.761 198 E HN 0.650 nan 8.360 nan 0.000 0.451 199 K N 1.038 121.371 120.400 -0.112 0.000 2.077 199 K HA -0.268 4.052 4.320 -0.000 0.000 0.213 199 K C 2.255 178.757 176.600 -0.163 0.000 1.051 199 K CA 1.720 57.939 56.287 -0.114 0.000 0.929 199 K CB -0.218 32.214 32.500 -0.113 0.000 0.715 199 K HN -0.039 nan 8.250 nan 0.000 0.451 200 Q N 0.500 120.117 119.800 -0.304 0.000 1.990 200 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 200 Q C 2.313 178.158 176.000 -0.258 0.000 0.980 200 Q CA 1.947 57.427 55.803 -0.539 0.000 0.832 200 Q CB -0.732 27.253 28.738 -1.255 0.000 0.897 200 Q HN 0.423 nan 8.270 nan 0.000 0.427 201 A N 0.763 123.482 122.820 -0.167 0.000 1.997 201 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 201 A C 1.806 179.402 177.584 0.019 0.000 1.172 201 A CA 2.016 54.045 52.037 -0.013 0.000 0.645 201 A CB -0.959 18.032 19.000 -0.015 0.000 0.813 201 A HN 0.538 nan 8.150 nan 0.000 0.454 202 N N -0.589 118.101 118.700 -0.017 0.000 2.244 202 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 202 N C 1.927 177.458 175.510 0.036 0.000 1.016 202 N CA 1.264 54.320 53.050 0.010 0.000 0.866 202 N CB -0.111 38.370 38.487 -0.011 0.000 0.980 202 N HN 0.890 nan 8.380 nan 0.000 0.430 203 Q N 0.392 120.215 119.800 0.038 0.000 2.402 203 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 203 Q C 0.916 177.005 176.000 0.148 0.000 0.919 203 Q CA 0.090 55.943 55.803 0.084 0.000 0.923 203 Q CB 0.362 29.145 28.738 0.076 0.000 1.048 203 Q HN 0.319 nan 8.270 nan 0.000 0.515 204 I N 1.825 122.512 120.570 0.195 0.000 2.823 204 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 204 I C -0.506 175.695 176.117 0.140 0.000 1.091 204 I CA -0.704 60.722 61.300 0.210 0.000 1.365 204 I CB 0.840 39.010 38.000 0.284 0.000 1.427 204 I HN 0.117 nan 8.210 nan 0.000 0.583 205 R N 6.518 127.076 120.500 0.097 0.000 2.589 205 R HA 0.636 4.976 4.340 -0.000 0.000 0.293 205 R C -1.229 175.113 176.300 0.070 0.000 0.963 205 R CA -0.362 55.791 56.100 0.089 0.000 0.905 205 R CB 1.542 31.881 30.300 0.066 0.000 1.144 205 R HN 0.492 nan 8.270 nan 0.000 0.459 206 I N 4.074 124.714 120.570 0.117 0.000 2.448 206 I HA 0.284 4.454 4.170 -0.000 0.000 0.281 206 I C -0.503 175.735 176.117 0.202 0.000 1.027 206 I CA -0.622 60.742 61.300 0.107 0.000 1.111 206 I CB 1.081 39.131 38.000 0.083 0.000 1.236 206 I HN 0.284 nan 8.210 nan 0.000 0.452 207 L N 4.724 126.038 121.223 0.151 0.000 2.436 207 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 207 L C 1.093 178.234 176.870 0.451 0.000 1.168 207 L CA -0.327 54.661 54.840 0.246 0.000 0.815 207 L CB 0.373 42.542 42.059 0.183 0.000 1.109 207 L HN 0.543 nan 8.230 nan 0.000 0.462 208 Y N 2.477 123.031 120.300 0.424 0.000 2.194 208 Y HA -0.094 4.456 4.550 -0.000 0.000 0.239 208 Y C 1.602 177.663 175.900 0.270 0.000 1.040 208 Y CA 1.341 59.723 58.100 0.469 0.000 1.036 208 Y CB -0.608 38.061 38.460 0.347 0.000 0.992 208 Y HN 0.727 nan 8.280 nan 0.000 0.486 209 G N -1.562 107.012 108.800 -0.376 0.000 2.255 209 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.196 209 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.196 209 G C 0.780 175.178 174.900 -0.837 0.000 0.998 209 G CA 0.388 45.188 45.100 -0.500 0.000 0.656 209 G HN 0.962 nan 8.290 nan 0.000 0.490 210 G N 0.201 107.955 108.800 -1.742 0.000 2.546 210 G HA2 0.471 4.431 3.960 -0.000 0.000 0.239 210 G HA3 0.471 4.431 3.960 -0.000 0.000 0.239 210 G C 0.425 175.045 174.900 -0.466 0.000 1.476 210 G CA 0.800 45.277 45.100 -1.038 0.000 1.064 210 G HN 1.091 nan 8.290 nan 0.000 0.561 211 S N -1.186 114.421 115.700 -0.155 0.000 2.474 211 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 211 S C -0.460 174.161 174.600 0.036 0.000 1.227 211 S CA -0.535 57.635 58.200 -0.052 0.000 1.050 211 S CB 0.373 63.549 63.200 -0.039 0.000 0.939 211 S HN 0.360 nan 8.310 nan 0.000 0.490 212 V N 6.783 126.684 119.914 -0.021 0.000 2.378 212 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 212 V C -0.359 175.686 176.094 -0.081 0.000 1.016 212 V CA -0.865 61.379 62.300 -0.093 0.000 0.840 212 V CB 1.319 32.965 31.823 -0.295 0.000 0.994 212 V HN 1.003 nan 8.190 nan 0.000 0.431 213 N N 1.811 120.467 118.700 -0.073 0.000 2.545 213 N HA 0.399 5.139 4.740 -0.000 0.000 0.289 213 N C 1.016 176.501 175.510 -0.042 0.000 1.279 213 N CA -0.189 52.846 53.050 -0.026 0.000 0.824 213 N CB 0.819 39.303 38.487 -0.005 0.000 1.395 213 N HN 0.436 nan 8.380 nan 0.000 0.526 214 T N -3.266 111.287 114.554 -0.001 0.000 2.833 214 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 214 T C 0.865 175.557 174.700 -0.013 0.000 1.054 214 T CA 1.033 63.131 62.100 -0.003 0.000 1.135 214 T CB -0.399 68.482 68.868 0.022 0.000 0.869 214 T HN 0.457 nan 8.240 nan 0.000 0.466 215 E N 2.305 122.499 120.200 -0.010 0.000 2.478 215 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 215 E C 1.504 178.091 176.600 -0.022 0.000 1.046 215 E CA 0.877 57.271 56.400 -0.011 0.000 0.870 215 E CB -0.248 29.450 29.700 -0.004 0.000 0.818 215 E HN 0.931 nan 8.360 nan 0.000 0.527 216 N N -1.060 117.615 118.700 -0.041 0.000 2.104 216 N HA -0.093 4.647 4.740 -0.000 0.000 0.227 216 N C 1.755 177.217 175.510 -0.080 0.000 1.321 216 N CA 0.657 53.674 53.050 -0.056 0.000 0.877 216 N CB -0.955 37.496 38.487 -0.059 0.000 1.117 216 N HN 0.142 nan 8.380 nan 0.000 0.486 217 C N -0.448 118.783 119.300 -0.116 0.000 2.363 217 C HA -0.135 4.325 4.460 -0.000 0.000 0.274 217 C C 2.701 177.705 174.990 0.023 0.000 1.183 217 C CA 1.326 60.250 59.018 -0.157 0.000 1.771 217 C CB -1.622 26.011 27.740 -0.179 0.000 2.059 217 C HN 0.504 nan 8.230 nan 0.000 0.455 218 S N 0.884 116.597 115.700 0.022 0.000 2.400 218 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 218 S C 2.018 176.630 174.600 0.020 0.000 1.025 218 S CA 1.803 60.026 58.200 0.039 0.000 0.993 218 S CB -0.496 62.719 63.200 0.025 0.000 0.808 218 S HN 0.821 nan 8.310 nan 0.000 0.478 219 S N 0.756 116.450 115.700 -0.009 0.000 2.461 219 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 219 S C 1.556 176.127 174.600 -0.050 0.000 1.005 219 S CA 0.483 58.667 58.200 -0.027 0.000 0.942 219 S CB -0.131 63.045 63.200 -0.039 0.000 0.776 219 S HN 0.393 nan 8.310 nan 0.000 0.514 220 L N 0.303 121.497 121.223 -0.047 0.000 2.116 220 L HA 0.147 4.487 4.340 -0.000 0.000 0.200 220 L C 2.225 179.081 176.870 -0.023 0.000 1.084 220 L CA 0.524 55.314 54.840 -0.082 0.000 0.766 220 L CB -0.467 41.537 42.059 -0.091 0.000 0.930 220 L HN 0.213 nan 8.230 nan 0.000 0.453 221 I N 0.043 120.667 120.570 0.091 0.000 2.315 221 I HA -0.350 3.820 4.170 -0.000 0.000 0.251 221 I C 2.504 178.555 176.117 -0.111 0.000 1.125 221 I CA 1.573 62.800 61.300 -0.122 0.000 1.392 221 I CB -0.397 37.469 38.000 -0.223 0.000 1.065 221 I HN 0.331 nan 8.210 nan 0.000 0.424 222 Q N 0.020 119.810 119.800 -0.018 0.000 2.234 222 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 222 Q C 0.424 176.433 176.000 0.014 0.000 0.980 222 Q CA 0.741 56.557 55.803 0.023 0.000 0.869 222 Q CB 0.012 28.760 28.738 0.017 0.000 0.912 222 Q HN 0.525 nan 8.270 nan 0.000 0.436 223 Q N 0.693 120.475 119.800 -0.031 0.000 2.330 223 Q HA -0.096 4.244 4.340 -0.000 0.000 0.279 223 Q C 0.626 176.630 176.000 0.007 0.000 1.024 223 Q CA 0.576 56.358 55.803 -0.035 0.000 0.900 223 Q CB 0.711 29.387 28.738 -0.103 0.000 1.221 223 Q HN 0.484 nan 8.270 nan 0.000 0.396 224 E N 0.876 121.095 120.200 0.031 0.000 2.472 224 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 224 E C -0.203 176.445 176.600 0.080 0.000 1.046 224 E CA 0.940 57.380 56.400 0.065 0.000 0.871 224 E CB 0.277 30.007 29.700 0.050 0.000 0.806 224 E HN 0.405 nan 8.360 nan 0.000 0.533 225 D N 0.306 120.744 120.400 0.062 0.000 2.500 225 D HA 0.215 4.854 4.640 -0.000 0.000 0.217 225 D C -0.077 176.318 176.300 0.158 0.000 1.159 225 D CA -0.106 53.964 54.000 0.116 0.000 0.828 225 D CB 0.751 41.628 40.800 0.129 0.000 1.039 225 D HN 0.200 nan 8.370 nan 0.000 0.512 226 I N 2.135 122.714 120.570 0.014 0.000 2.306 226 I HA 0.075 4.245 4.170 -0.000 0.000 0.288 226 I C 0.236 176.329 176.117 -0.039 0.000 1.036 226 I CA -0.220 61.054 61.300 -0.044 0.000 1.221 226 I CB 1.211 39.058 38.000 -0.256 0.000 1.385 226 I HN -0.321 nan 8.210 nan 0.000 0.472 227 D N 6.058 126.486 120.400 0.048 0.000 2.370 227 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 227 D C 0.827 176.995 176.300 -0.221 0.000 1.143 227 D CA 0.347 54.350 54.000 0.005 0.000 0.834 227 D CB 0.792 41.694 40.800 0.171 0.000 0.944 227 D HN 0.826 nan 8.370 nan 0.000 0.504 228 G N 0.557 109.075 108.800 -0.469 0.000 2.250 228 G HA2 0.191 4.151 3.960 -0.000 0.000 0.252 228 G HA3 0.191 4.151 3.960 -0.000 0.000 0.252 228 G C -1.427 173.045 174.900 -0.713 0.000 1.325 228 G CA -0.676 43.882 45.100 -0.903 0.000 1.091 228 G HN 0.127 nan 8.290 nan 0.000 0.476 229 F N -2.518 117.534 119.950 0.169 0.000 2.842 229 F HA 0.718 5.245 4.527 -0.000 0.000 0.319 229 F C -1.165 174.749 175.800 0.191 0.000 1.159 229 F CA -1.328 56.787 58.000 0.192 0.000 0.902 229 F CB 1.185 40.308 39.000 0.205 0.000 1.311 229 F HN 0.816 nan 8.300 nan 0.000 0.453 230 L N 2.828 124.276 121.223 0.375 0.000 2.283 230 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 230 L C -1.041 175.945 176.870 0.194 0.000 1.033 230 L CA -0.630 54.354 54.840 0.239 0.000 0.848 230 L CB 0.694 42.818 42.059 0.108 0.000 1.226 230 L HN 0.523 nan 8.230 nan 0.000 0.429 231 V N 5.331 125.384 119.914 0.232 0.000 2.607 231 V HA 0.620 4.740 4.120 -0.000 0.000 0.289 231 V C 0.974 177.106 176.094 0.063 0.000 1.053 231 V CA 0.272 62.658 62.300 0.144 0.000 0.996 231 V CB 0.783 32.753 31.823 0.245 0.000 0.995 231 V HN 0.855 nan 8.190 nan 0.000 0.476 232 G N 2.248 111.079 108.800 0.051 0.000 2.766 232 G HA2 0.025 3.985 3.960 -0.000 0.000 0.206 232 G HA3 0.025 3.985 3.960 -0.000 0.000 0.206 232 G C 0.898 175.827 174.900 0.048 0.000 2.072 232 G CA 0.132 45.267 45.100 0.057 0.000 0.798 232 G HN 0.612 nan 8.290 nan 0.000 0.703 233 N N 0.932 119.657 118.700 0.041 0.000 2.205 233 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 233 N C 2.030 177.557 175.510 0.029 0.000 1.015 233 N CA 1.273 54.340 53.050 0.029 0.000 0.862 233 N CB -0.126 38.374 38.487 0.023 0.000 0.986 233 N HN 0.339 nan 8.380 nan 0.000 0.429 234 A N -0.285 122.560 122.820 0.042 0.000 2.206 234 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 234 A C 1.905 179.533 177.584 0.073 0.000 1.158 234 A CA 1.085 53.174 52.037 0.088 0.000 0.761 234 A CB -0.413 18.662 19.000 0.125 0.000 0.801 234 A HN 0.357 nan 8.150 nan 0.000 0.473 235 S N -1.133 114.495 115.700 -0.119 0.000 2.575 235 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 235 S C 1.148 175.809 174.600 0.102 0.000 0.966 235 S CA 0.062 57.971 58.200 -0.485 0.000 0.911 235 S CB -0.093 62.729 63.200 -0.631 0.000 0.780 235 S HN 0.266 nan 8.310 nan 0.000 0.514 236 L N 0.494 121.741 121.223 0.039 0.000 2.590 236 L HA 0.407 4.747 4.340 -0.000 0.000 0.227 236 L C 0.373 177.213 176.870 -0.050 0.000 1.099 236 L CA 0.651 55.415 54.840 -0.127 0.000 0.872 236 L CB -0.738 41.207 42.059 -0.190 0.000 1.088 236 L HN 0.315 nan 8.230 nan 0.000 0.479 237 K N 0.526 120.982 120.400 0.093 0.000 2.130 237 K HA 0.198 4.518 4.320 -0.000 0.000 0.268 237 K C 0.774 177.539 176.600 0.275 0.000 0.983 237 K CA -0.374 55.986 56.287 0.122 0.000 0.893 237 K CB 1.578 34.146 32.500 0.114 0.000 1.066 237 K HN -0.022 nan 8.250 nan 0.000 0.450 238 E N 0.672 121.000 120.200 0.214 0.000 2.160 238 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 238 E C 1.371 178.174 176.600 0.338 0.000 0.991 238 E CA 1.573 58.162 56.400 0.316 0.000 0.810 238 E CB -0.040 29.763 29.700 0.171 0.000 0.742 238 E HN 0.636 nan 8.360 nan 0.000 0.466 239 S N 0.484 116.325 115.700 0.235 0.000 2.641 239 S HA -0.122 4.348 4.470 -0.000 0.000 0.239 239 S C 1.446 176.177 174.600 0.219 0.000 0.972 239 S CA 0.080 58.389 58.200 0.181 0.000 0.954 239 S CB -0.466 62.809 63.200 0.126 0.000 0.767 239 S HN 0.277 nan 8.310 nan 0.000 0.539 240 F N 3.011 123.041 119.950 0.133 0.000 2.365 240 F HA 0.008 4.535 4.527 0.000 0.000 0.300 240 F C 2.065 177.826 175.800 -0.064 0.000 1.090 240 F CA 0.775 58.801 58.000 0.042 0.000 1.408 240 F CB -0.490 38.555 39.000 0.074 0.000 1.060 240 F HN 0.232 nan 8.300 nan 0.000 0.534 241 V N -2.085 117.777 119.914 -0.087 0.000 2.688 241 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 241 V C 1.949 177.959 176.094 -0.141 0.000 1.084 241 V CA 2.265 64.473 62.300 -0.153 0.000 1.103 241 V CB -0.790 31.056 31.823 0.038 0.000 0.688 241 V HN 0.156 nan 8.190 nan 0.000 0.480 242 D N 0.784 121.135 120.400 -0.082 0.000 2.123 242 D HA 0.026 4.666 4.640 -0.000 0.000 0.200 242 D C 2.158 178.399 176.300 -0.098 0.000 0.976 242 D CA 1.742 55.709 54.000 -0.054 0.000 0.831 242 D CB -0.156 40.641 40.800 -0.005 0.000 0.974 242 D HN 0.515 nan 8.370 nan 0.000 0.469 243 I N 0.920 121.395 120.570 -0.159 0.000 2.264 243 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 243 I C 2.297 178.303 176.117 -0.185 0.000 1.111 243 I CA 0.697 61.910 61.300 -0.146 0.000 1.382 243 I CB -0.194 37.716 38.000 -0.150 0.000 1.060 243 I HN -0.008 nan 8.210 nan 0.000 0.418 244 I N 0.872 121.197 120.570 -0.408 0.000 2.113 244 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 244 I C 2.523 178.538 176.117 -0.170 0.000 1.070 244 I CA 1.528 62.616 61.300 -0.354 0.000 1.332 244 I CB -0.533 37.209 38.000 -0.430 0.000 1.044 244 I HN 0.106 nan 8.210 nan 0.000 0.402 245 K N 1.095 121.424 120.400 -0.118 0.000 2.107 245 K HA -0.241 4.079 4.320 -0.000 0.000 0.211 245 K C 2.131 178.723 176.600 -0.013 0.000 1.049 245 K CA 2.128 58.389 56.287 -0.043 0.000 0.927 245 K CB -0.419 32.070 32.500 -0.020 0.000 0.714 245 K HN 0.449 nan 8.250 nan 0.000 0.452 246 S N 0.051 115.749 115.700 -0.004 0.000 2.488 246 S HA -0.127 4.343 4.470 -0.000 0.000 0.246 246 S C 1.587 176.224 174.600 0.060 0.000 0.992 246 S CA 1.101 59.324 58.200 0.038 0.000 0.963 246 S CB -0.079 63.159 63.200 0.063 0.000 0.754 246 S HN 0.315 nan 8.310 nan 0.000 0.519 247 A N 0.423 123.265 122.820 0.037 0.000 2.571 247 A HA 0.641 4.961 4.320 -0.000 0.000 0.274 247 A C 0.542 178.213 177.584 0.146 0.000 1.196 247 A CA -0.466 51.626 52.037 0.090 0.000 0.957 247 A CB -0.111 18.840 19.000 -0.081 0.000 1.150 247 A HN 0.749 nan 8.150 nan 0.000 0.539 248 M N 0.000 119.631 119.600 0.052 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.312 55.300 0.020 0.000 0.988 248 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411