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 1ung_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKYEKLEKXX XXXXXTVFKA XXXXXXXIVA LKRVRLDXXX XGVPSSALRE DATA SEQUENCE ICLLKELKHK NIVRLHDVLH SDKKLTLVFE FCDQDLKKYF DSCNGDLDPE DATA SEQUENCE IVKSFLFQLL KGLGFCHSRN VLHRDLKPQN LLINRNGELK LANFGLARAF DATA SEQUENCE GIPVRCYSAE VVTLWYRPPD VLFGAKLYST SIDMWSAGCI FAELANAGRP DATA SEQUENCE LFPGNDVDDQ LKRIFRLLGT PTEEQWPSMT KLPDYKPYPM YPATTSLVNV DATA SEQUENCE VPKLNATGRD LLQNLLKCNP VQRISAEEAL QHPYFSD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.611 176.000 -0.648 0.000 1.003 2 Q CA 0.000 55.586 55.803 -0.361 0.000 1.022 2 Q CB 0.000 28.633 28.738 -0.176 0.000 1.108 3 K N 1.031 121.197 120.400 -0.389 0.000 2.469 3 K HA 0.190 4.510 4.320 0.000 0.000 0.274 3 K C -0.517 175.839 176.600 -0.406 0.000 0.983 3 K CA 0.414 56.524 56.287 -0.296 0.000 0.974 3 K CB -0.022 32.398 32.500 -0.134 0.000 0.913 3 K HN 0.101 nan 8.250 nan 0.000 0.493 4 Y N -0.017 120.265 120.300 -0.029 0.000 2.549 4 Y HA 0.238 4.788 4.550 0.000 0.000 0.339 4 Y C 0.400 176.281 175.900 -0.032 0.000 1.053 4 Y CA -0.751 57.334 58.100 -0.025 0.000 1.105 4 Y CB 1.631 40.078 38.460 -0.023 0.000 1.258 4 Y HN 0.503 nan 8.280 nan 0.000 0.478 5 E N 2.605 122.900 120.200 0.157 0.000 2.145 5 E HA 0.268 4.618 4.350 0.000 0.000 0.262 5 E C -1.201 175.447 176.600 0.079 0.000 0.883 5 E CA -0.740 55.707 56.400 0.079 0.000 0.748 5 E CB 0.721 30.451 29.700 0.050 0.000 1.140 5 E HN 0.555 nan 8.360 nan 0.000 0.417 6 K N 3.941 124.371 120.400 0.050 0.000 2.485 6 K HA 0.035 4.355 4.320 0.000 0.000 0.277 6 K C 0.696 177.371 176.600 0.125 0.000 0.990 6 K CA 0.288 56.633 56.287 0.097 0.000 0.994 6 K CB 0.901 33.443 32.500 0.069 0.000 0.906 6 K HN 0.595 nan 8.250 nan 0.000 0.488 7 L N 0.744 122.061 121.223 0.157 0.000 2.588 7 L HA 0.128 4.468 4.340 0.000 0.000 0.194 7 L C 0.676 177.606 176.870 0.101 0.000 1.070 7 L CA 0.401 55.299 54.840 0.096 0.000 0.852 7 L CB 0.288 42.375 42.059 0.046 0.000 1.199 7 L HN 0.834 nan 8.230 nan 0.000 0.486 8 E N 0.357 120.629 120.200 0.119 0.000 2.432 8 E HA 0.317 4.667 4.350 0.000 0.000 0.279 8 E C -1.460 175.117 176.600 -0.038 0.000 1.099 8 E CA -0.777 55.652 56.400 0.049 0.000 0.859 8 E CB 2.414 32.131 29.700 0.030 0.000 1.402 8 E HN -0.047 nan 8.360 nan 0.000 0.451 18 V N 2.424 122.343 119.914 0.007 0.000 2.823 18 V HA 0.841 4.961 4.120 0.000 0.000 0.312 18 V C -1.418 174.597 176.094 -0.131 0.000 1.072 18 V CA -0.743 61.638 62.300 0.135 0.000 0.937 18 V CB 1.896 33.731 31.823 0.021 0.000 1.013 18 V HN 0.312 nan 8.190 nan 0.000 0.430 19 F N 1.054 121.036 119.950 0.054 0.000 2.619 19 F HA 0.475 5.002 4.527 0.000 0.000 0.308 19 F C 0.294 176.147 175.800 0.089 0.000 1.097 19 F CA -1.130 56.906 58.000 0.060 0.000 0.953 19 F CB 2.199 41.223 39.000 0.040 0.000 1.287 19 F HN 0.370 nan 8.300 nan 0.000 0.446 20 K N 2.244 122.790 120.400 0.243 0.000 3.041 20 K HA 0.529 4.849 4.320 0.000 0.000 0.243 20 K C 0.483 177.114 176.600 0.052 0.000 1.167 20 K CA 0.027 56.400 56.287 0.144 0.000 1.235 20 K CB -0.382 32.156 32.500 0.063 0.000 1.205 20 K HN 0.852 nan 8.250 nan 0.000 0.448 30 V N 3.559 123.508 119.914 0.059 0.000 3.165 30 V HA 1.015 5.135 4.120 0.000 0.000 0.309 30 V C -0.683 175.528 176.094 0.196 0.000 1.267 30 V CA -0.261 62.138 62.300 0.165 0.000 1.067 30 V CB 1.680 33.583 31.823 0.134 0.000 1.082 30 V HN 1.026 nan 8.190 nan 0.000 0.451 31 A N 1.834 124.811 122.820 0.261 0.000 2.258 31 A HA 0.826 5.146 4.320 0.000 0.000 0.316 31 A C -0.527 177.188 177.584 0.219 0.000 1.279 31 A CA -0.614 51.590 52.037 0.279 0.000 0.876 31 A CB 0.303 19.471 19.000 0.281 0.000 1.170 31 A HN 0.916 nan 8.150 nan 0.000 0.520 32 L N 1.697 123.020 121.223 0.167 0.000 2.421 32 L HA 0.561 4.901 4.340 0.000 0.000 0.263 32 L C 0.426 177.454 176.870 0.264 0.000 1.122 32 L CA -0.476 54.432 54.840 0.113 0.000 0.804 32 L CB 1.393 43.419 42.059 -0.055 0.000 1.150 32 L HN 0.763 nan 8.230 nan 0.000 0.457 33 K N 2.480 123.026 120.400 0.243 0.000 2.535 33 K HA 0.471 4.791 4.320 0.000 0.000 0.250 33 K C -1.260 175.445 176.600 0.176 0.000 0.948 33 K CA -0.696 55.752 56.287 0.269 0.000 0.796 33 K CB 1.799 34.498 32.500 0.330 0.000 1.216 33 K HN 0.559 nan 8.250 nan 0.000 0.432 34 R N 2.291 122.894 120.500 0.171 0.000 2.664 34 R HA 0.621 4.961 4.340 0.000 0.000 0.286 34 R C -1.232 175.128 176.300 0.100 0.000 0.967 34 R CA -0.924 55.227 56.100 0.085 0.000 0.933 34 R CB 2.149 32.450 30.300 0.002 0.000 1.146 34 R HN 0.316 nan 8.270 nan 0.000 0.468 35 V N 4.213 124.168 119.914 0.069 0.000 2.524 35 V HA 0.372 4.492 4.120 0.000 0.000 0.297 35 V C -0.286 175.840 176.094 0.053 0.000 1.035 35 V CA -1.087 61.254 62.300 0.069 0.000 0.867 35 V CB 1.579 33.447 31.823 0.075 0.000 1.004 35 V HN 0.710 nan 8.190 nan 0.000 0.426 36 R N 4.431 124.960 120.500 0.049 0.000 2.539 36 R HA 0.570 4.910 4.340 0.000 0.000 0.275 36 R C -0.878 175.448 176.300 0.043 0.000 1.077 36 R CA -0.459 55.664 56.100 0.039 0.000 1.097 36 R CB 1.147 31.468 30.300 0.036 0.000 1.018 36 R HN 0.587 nan 8.270 nan 0.000 0.483 37 L N 2.966 124.213 121.223 0.041 0.000 2.321 37 L HA 0.289 4.630 4.340 0.000 0.000 0.272 37 L C -0.722 176.170 176.870 0.037 0.000 1.050 37 L CA -0.294 54.574 54.840 0.046 0.000 0.893 37 L CB 0.078 42.175 42.059 0.063 0.000 1.272 37 L HN 0.813 nan 8.230 nan 0.000 0.435 44 V N -1.638 118.295 119.914 0.031 0.000 3.041 44 V HA 0.151 4.271 4.120 0.000 0.000 0.243 44 V C -1.296 174.821 176.094 0.038 0.000 1.684 44 V CA 0.486 62.806 62.300 0.034 0.000 1.063 44 V CB 0.179 32.024 31.823 0.037 0.000 0.978 44 V HN 0.064 nan 8.190 nan 0.000 0.413 45 P HA 0.050 nan 4.420 nan 0.000 0.225 45 P C 1.778 179.101 177.300 0.039 0.000 1.156 45 P CA 1.369 64.495 63.100 0.044 0.000 0.787 45 P CB 0.160 31.887 31.700 0.044 0.000 0.802 46 S N -0.503 115.218 115.700 0.034 0.000 2.399 46 S HA -0.211 4.259 4.470 0.000 0.000 0.235 46 S C 2.076 176.698 174.600 0.036 0.000 1.063 46 S CA 1.982 60.202 58.200 0.032 0.000 1.070 46 S CB -0.734 62.484 63.200 0.031 0.000 0.904 46 S HN 0.194 nan 8.310 nan 0.000 0.456 47 S N 0.204 115.927 115.700 0.039 0.000 2.371 47 S HA 0.177 4.647 4.470 0.000 0.000 0.221 47 S C 2.188 176.820 174.600 0.053 0.000 1.036 47 S CA 0.742 58.968 58.200 0.042 0.000 0.965 47 S CB -0.360 62.862 63.200 0.037 0.000 0.845 47 S HN 0.610 nan 8.310 nan 0.000 0.475 48 A N 1.594 124.449 122.820 0.058 0.000 1.933 48 A HA 0.008 4.328 4.320 0.000 0.000 0.218 48 A C 2.042 179.662 177.584 0.061 0.000 1.175 48 A CA 1.018 53.099 52.037 0.073 0.000 0.628 48 A CB -0.714 18.332 19.000 0.076 0.000 0.814 48 A HN 0.447 nan 8.150 nan 0.000 0.444 49 L N -1.184 120.066 121.223 0.045 0.000 2.012 49 L HA -0.213 4.127 4.340 0.000 0.000 0.210 49 L C 2.829 179.717 176.870 0.031 0.000 1.073 49 L CA 2.000 56.858 54.840 0.031 0.000 0.748 49 L CB -0.557 41.516 42.059 0.023 0.000 0.891 49 L HN 0.477 nan 8.230 nan 0.000 0.431 50 R N 0.458 120.981 120.500 0.039 0.000 2.073 50 R HA -0.243 4.097 4.340 0.000 0.000 0.234 50 R C 2.272 178.605 176.300 0.056 0.000 1.134 50 R CA 1.967 58.093 56.100 0.043 0.000 0.952 50 R CB -0.179 30.149 30.300 0.047 0.000 0.850 50 R HN 0.394 nan 8.270 nan 0.000 0.433 51 E N 0.348 120.593 120.200 0.075 0.000 2.058 51 E HA -0.231 4.119 4.350 0.000 0.000 0.194 51 E C 1.909 178.547 176.600 0.065 0.000 0.997 51 E CA 1.826 58.291 56.400 0.108 0.000 0.801 51 E CB -0.169 29.618 29.700 0.146 0.000 0.746 51 E HN 0.450 nan 8.360 nan 0.000 0.450 52 I N 0.612 121.207 120.570 0.041 0.000 2.142 52 I HA -0.366 3.804 4.170 0.000 0.000 0.240 52 I C 2.729 178.836 176.117 -0.017 0.000 1.078 52 I CA 1.021 62.319 61.300 -0.003 0.000 1.343 52 I CB -0.461 37.533 38.000 -0.009 0.000 1.046 52 I HN 0.349 nan 8.210 nan 0.000 0.405 53 C N 0.704 120.003 119.300 -0.003 0.000 2.376 53 C HA -0.210 4.250 4.460 0.000 0.000 0.275 53 C C 2.789 177.771 174.990 -0.013 0.000 1.200 53 C CA 1.072 60.087 59.018 -0.006 0.000 1.756 53 C CB -1.115 26.628 27.740 0.005 0.000 2.050 53 C HN 0.433 nan 8.230 nan 0.000 0.460 54 L N -0.243 120.978 121.223 -0.004 0.000 2.005 54 L HA -0.139 4.201 4.340 0.000 0.000 0.207 54 L C 2.571 179.392 176.870 -0.081 0.000 1.072 54 L CA 1.377 56.209 54.840 -0.015 0.000 0.744 54 L CB -0.668 41.418 42.059 0.045 0.000 0.895 54 L HN 0.355 nan 8.230 nan 0.000 0.433 55 L N -0.264 120.883 121.223 -0.128 0.000 2.083 55 L HA -0.210 4.130 4.340 0.000 0.000 0.209 55 L C 2.522 179.326 176.870 -0.110 0.000 1.083 55 L CA 1.250 55.974 54.840 -0.192 0.000 0.752 55 L CB -0.462 41.506 42.059 -0.152 0.000 0.899 55 L HN 0.254 nan 8.230 nan 0.000 0.433 56 K N -0.146 120.209 120.400 -0.075 0.000 2.442 56 K HA -0.146 4.174 4.320 0.000 0.000 0.199 56 K C 1.017 177.602 176.600 -0.025 0.000 1.044 56 K CA 0.794 57.052 56.287 -0.048 0.000 0.941 56 K CB 0.099 32.576 32.500 -0.039 0.000 0.759 56 K HN 0.316 nan 8.250 nan 0.000 0.472 57 E N -0.141 120.047 120.200 -0.021 0.000 2.583 57 E HA 0.129 4.479 4.350 0.000 0.000 0.213 57 E C -0.175 176.459 176.600 0.057 0.000 0.989 57 E CA 0.098 56.503 56.400 0.008 0.000 0.991 57 E CB 0.676 30.372 29.700 -0.007 0.000 1.040 57 E HN 0.166 nan 8.360 nan 0.000 0.481 58 L N 2.144 123.392 121.223 0.041 0.000 2.408 58 L HA 0.300 4.640 4.340 0.000 0.000 0.257 58 L C -0.353 176.559 176.870 0.070 0.000 1.053 58 L CA -0.339 54.586 54.840 0.142 0.000 0.922 58 L CB 0.672 42.719 42.059 -0.020 0.000 1.261 58 L HN -0.382 nan 8.230 nan 0.000 0.458 59 K N 2.944 123.406 120.400 0.102 0.000 2.404 59 K HA 0.456 4.776 4.320 0.000 0.000 0.257 59 K C -1.065 175.400 176.600 -0.225 0.000 1.026 59 K CA -0.429 55.833 56.287 -0.041 0.000 0.951 59 K CB 1.821 34.318 32.500 -0.005 0.000 1.203 59 K HN 0.426 nan 8.250 nan 0.000 0.446 60 H N 1.733 120.529 119.070 -0.458 0.000 3.012 60 H HA 0.117 4.674 4.556 0.000 0.000 0.367 60 H C 0.341 175.473 175.328 -0.326 0.000 1.211 60 H CA -0.381 55.285 56.048 -0.638 0.000 1.139 60 H CB 2.044 31.081 29.762 -1.208 0.000 1.838 60 H HN 0.452 nan 8.280 nan 0.000 0.550 61 K N 1.492 121.492 120.400 -0.666 0.000 2.365 61 K HA -0.001 4.319 4.320 0.000 0.000 0.199 61 K C 0.056 176.547 176.600 -0.183 0.000 1.045 61 K CA 1.458 57.534 56.287 -0.352 0.000 0.962 61 K CB 0.062 32.355 32.500 -0.345 0.000 0.759 61 K HN 0.346 nan 8.250 nan 0.000 0.469 62 N N 0.500 119.188 118.700 -0.020 0.000 2.321 62 N HA 0.283 5.023 4.740 0.000 0.000 0.242 62 N C -1.205 174.356 175.510 0.084 0.000 1.141 62 N CA -0.231 52.871 53.050 0.086 0.000 0.864 62 N CB 0.566 39.143 38.487 0.149 0.000 1.100 62 N HN 0.094 nan 8.380 nan 0.000 0.510 63 I N 0.761 121.360 120.570 0.049 0.000 2.468 63 I HA 0.128 4.298 4.170 0.000 0.000 0.285 63 I C -0.150 175.977 176.117 0.016 0.000 1.039 63 I CA -0.978 60.360 61.300 0.064 0.000 1.074 63 I CB 2.221 40.243 38.000 0.036 0.000 1.228 63 I HN -0.178 nan 8.210 nan 0.000 0.436 64 V N 7.703 127.646 119.914 0.048 0.000 2.699 64 V HA -0.136 3.984 4.120 0.000 0.000 0.296 64 V C 0.789 176.923 176.094 0.065 0.000 1.030 64 V CA 0.716 63.040 62.300 0.040 0.000 1.219 64 V CB -0.138 31.696 31.823 0.019 0.000 0.848 64 V HN 0.690 nan 8.190 nan 0.000 0.468 65 R N 4.882 125.373 120.500 -0.015 0.000 2.401 65 R HA 0.309 4.649 4.340 0.000 0.000 0.299 65 R C -0.370 175.813 176.300 -0.195 0.000 1.064 65 R CA -0.511 55.530 56.100 -0.098 0.000 1.000 65 R CB 0.597 30.824 30.300 -0.120 0.000 0.973 65 R HN 0.744 nan 8.270 nan 0.000 0.438 66 L N 4.439 125.527 121.223 -0.224 0.000 2.281 66 L HA 0.201 4.541 4.340 0.000 0.000 0.285 66 L C 0.083 176.787 176.870 -0.278 0.000 1.074 66 L CA 0.415 54.970 54.840 -0.475 0.000 0.817 66 L CB 0.946 42.698 42.059 -0.512 0.000 1.168 66 L HN 0.780 nan 8.230 nan 0.000 0.434 67 H N 1.786 120.728 119.070 -0.214 0.000 2.486 67 H HA 0.275 4.831 4.556 0.000 0.000 0.287 67 H C -0.337 174.923 175.328 -0.113 0.000 1.010 67 H CA 0.199 56.179 56.048 -0.115 0.000 1.324 67 H CB 0.715 30.441 29.762 -0.060 0.000 1.446 67 H HN 0.634 nan 8.280 nan 0.000 0.537 68 D N -0.973 119.395 120.400 -0.052 0.000 2.653 68 D HA 0.243 4.883 4.640 0.000 0.000 0.258 68 D C -1.599 174.639 176.300 -0.103 0.000 1.252 68 D CA -0.512 53.461 54.000 -0.045 0.000 0.777 68 D CB 2.357 43.181 40.800 0.040 0.000 1.339 68 D HN -0.198 nan 8.370 nan 0.000 0.422 69 V N 2.162 122.050 119.914 -0.045 0.000 2.462 69 V HA 0.465 4.586 4.120 0.000 0.000 0.288 69 V C -0.471 175.635 176.094 0.020 0.000 1.020 69 V CA -0.529 61.751 62.300 -0.034 0.000 0.857 69 V CB 1.221 33.022 31.823 -0.036 0.000 1.013 69 V HN 0.414 nan 8.190 nan 0.000 0.431 70 L N 3.558 124.804 121.223 0.039 0.000 2.334 70 L HA 0.648 4.989 4.340 0.000 0.000 0.273 70 L C -0.584 176.352 176.870 0.110 0.000 1.013 70 L CA -0.743 54.143 54.840 0.077 0.000 0.816 70 L CB 1.889 44.000 42.059 0.086 0.000 1.278 70 L HN 0.709 nan 8.230 nan 0.000 0.431 71 H N 1.756 120.832 119.070 0.011 0.000 2.887 71 H HA 0.564 5.120 4.556 0.000 0.000 0.300 71 H C -1.214 174.118 175.328 0.008 0.000 1.038 71 H CA -0.483 55.569 56.048 0.007 0.000 1.352 71 H CB 1.062 30.827 29.762 0.005 0.000 1.473 71 H HN 0.527 nan 8.280 nan 0.000 0.503 72 S N 3.491 119.010 115.700 -0.301 0.000 2.548 72 S HA 0.274 4.744 4.470 0.000 0.000 0.276 72 S C -1.107 173.343 174.600 -0.250 0.000 1.129 72 S CA -0.918 57.136 58.200 -0.244 0.000 0.931 72 S CB 1.540 64.683 63.200 -0.095 0.000 1.068 72 S HN 0.720 nan 8.310 nan 0.000 0.480 73 D N 2.644 122.919 120.400 -0.207 0.000 2.890 73 D HA -0.164 4.476 4.640 0.000 0.000 0.226 73 D C 0.228 176.452 176.300 -0.128 0.000 1.207 73 D CA 1.262 55.183 54.000 -0.131 0.000 0.764 73 D CB -0.945 39.807 40.800 -0.080 0.000 0.948 73 D HN 0.946 nan 8.370 nan 0.000 0.404 74 K N -2.213 118.094 120.400 -0.154 0.000 3.472 74 K HA -0.232 4.088 4.320 0.000 0.000 0.315 74 K C 0.439 177.002 176.600 -0.061 0.000 1.320 74 K CA 1.365 57.605 56.287 -0.078 0.000 0.962 74 K CB -0.306 32.176 32.500 -0.030 0.000 1.251 74 K HN 0.343 nan 8.250 nan 0.000 0.443 75 K N 0.287 120.621 120.400 -0.110 0.000 2.306 75 K HA 0.471 4.791 4.320 0.000 0.000 0.236 75 K C -0.324 176.265 176.600 -0.019 0.000 1.013 75 K CA -0.853 55.407 56.287 -0.045 0.000 0.857 75 K CB 1.392 33.863 32.500 -0.048 0.000 1.214 75 K HN 0.015 nan 8.250 nan 0.000 0.449 76 L N 1.317 122.564 121.223 0.039 0.000 2.783 76 L HA 0.190 4.530 4.340 0.000 0.000 0.265 76 L C -0.857 176.046 176.870 0.054 0.000 1.398 76 L CA -0.031 54.862 54.840 0.088 0.000 0.802 76 L CB 0.534 42.663 42.059 0.117 0.000 1.126 76 L HN 0.481 nan 8.230 nan 0.000 0.529 77 T N 2.961 117.528 114.554 0.021 0.000 2.666 77 T HA 0.069 4.420 4.350 0.000 0.000 0.265 77 T C 0.446 175.140 174.700 -0.010 0.000 1.009 77 T CA 0.502 62.600 62.100 -0.002 0.000 1.238 77 T CB -0.535 68.315 68.868 -0.030 0.000 0.969 77 T HN 0.259 nan 8.240 nan 0.000 0.515 78 L N 3.647 124.879 121.223 0.014 0.000 2.350 78 L HA 0.501 4.841 4.340 0.000 0.000 0.275 78 L C 0.094 176.884 176.870 -0.133 0.000 1.099 78 L CA -0.928 53.862 54.840 -0.083 0.000 0.808 78 L CB 0.816 42.880 42.059 0.008 0.000 1.149 78 L HN 0.300 nan 8.230 nan 0.000 0.442 79 V N 3.040 122.742 119.914 -0.352 0.000 2.407 79 V HA 0.448 4.568 4.120 0.000 0.000 0.291 79 V C -0.425 175.423 176.094 -0.409 0.000 1.018 79 V CA -0.401 61.736 62.300 -0.272 0.000 0.842 79 V CB 1.244 32.924 31.823 -0.238 0.000 0.996 79 V HN 0.410 nan 8.190 nan 0.000 0.426 80 F N 1.736 121.628 119.950 -0.097 0.000 2.556 80 F HA 0.506 5.033 4.527 0.000 0.000 0.327 80 F C 0.796 176.493 175.800 -0.171 0.000 1.059 80 F CA -1.049 56.850 58.000 -0.168 0.000 0.953 80 F CB 1.296 40.237 39.000 -0.097 0.000 1.227 80 F HN 0.658 nan 8.300 nan 0.000 0.478 81 E N 1.194 121.302 120.200 -0.152 0.000 2.442 81 E HA -0.002 4.348 4.350 0.000 0.000 0.262 81 E C -1.081 175.621 176.600 0.170 0.000 1.004 81 E CA -0.258 56.156 56.400 0.024 0.000 0.928 81 E CB 0.588 30.272 29.700 -0.027 0.000 0.937 81 E HN 0.514 nan 8.360 nan 0.000 0.446 82 F N 3.182 123.168 119.950 0.061 0.000 2.396 82 F HA 0.351 4.878 4.527 0.000 0.000 0.343 82 F C -0.830 174.979 175.800 0.014 0.000 1.104 82 F CA -0.668 57.356 58.000 0.040 0.000 1.161 82 F CB 0.792 39.822 39.000 0.050 0.000 1.146 82 F HN 0.489 nan 8.300 nan 0.000 0.522 83 C N 6.661 125.469 119.300 -0.819 0.000 2.456 83 C HA 0.275 4.735 4.460 0.000 0.000 0.325 83 C C 1.195 175.405 174.990 -1.299 0.000 1.217 83 C CA -0.686 57.858 59.018 -0.790 0.000 1.687 83 C CB 1.404 28.889 27.740 -0.424 0.000 2.270 83 C HN 0.866 nan 8.230 nan 0.000 0.499 84 D N 0.704 120.683 120.400 -0.700 0.000 2.097 84 D HA -0.073 4.568 4.640 0.000 0.000 0.195 84 D C 0.761 176.927 176.300 -0.223 0.000 0.989 84 D CA 1.467 55.260 54.000 -0.345 0.000 0.827 84 D CB 0.237 41.021 40.800 -0.027 0.000 0.966 84 D HN 0.844 nan 8.370 nan 0.000 0.456 85 Q N 0.480 120.163 119.800 -0.196 0.000 2.590 85 Q HA 0.358 4.698 4.340 0.000 0.000 0.295 85 Q C -1.714 174.193 176.000 -0.154 0.000 0.973 85 Q CA -0.965 54.768 55.803 -0.117 0.000 0.768 85 Q CB 1.793 30.522 28.738 -0.015 0.000 1.479 85 Q HN -0.105 nan 8.270 nan 0.000 0.419 86 D N 0.234 120.561 120.400 -0.122 0.000 2.437 86 D HA 0.150 4.790 4.640 0.000 0.000 0.259 86 D C 0.697 176.904 176.300 -0.156 0.000 1.118 86 D CA -0.847 53.060 54.000 -0.155 0.000 1.017 86 D CB 0.854 41.572 40.800 -0.135 0.000 1.120 86 D HN 0.495 nan 8.370 nan 0.000 0.541 87 L N -0.314 120.764 121.223 -0.242 0.000 2.191 87 L HA -0.044 4.296 4.340 0.000 0.000 0.212 87 L C 1.939 178.586 176.870 -0.372 0.000 1.103 87 L CA 1.808 56.421 54.840 -0.379 0.000 0.769 87 L CB -0.818 40.972 42.059 -0.448 0.000 0.908 87 L HN 0.447 nan 8.230 nan 0.000 0.438 88 K N 0.252 120.575 120.400 -0.128 0.000 2.002 88 K HA -0.230 4.090 4.320 0.000 0.000 0.209 88 K C 2.227 178.878 176.600 0.085 0.000 1.048 88 K CA 1.959 58.278 56.287 0.054 0.000 0.930 88 K CB -0.260 32.286 32.500 0.077 0.000 0.714 88 K HN 0.321 nan 8.250 nan 0.000 0.438 89 K N -1.011 119.410 120.400 0.035 0.000 2.211 89 K HA -0.187 4.133 4.320 0.000 0.000 0.203 89 K C 2.112 178.746 176.600 0.057 0.000 1.050 89 K CA 1.236 57.550 56.287 0.047 0.000 0.945 89 K CB -0.334 32.178 32.500 0.020 0.000 0.732 89 K HN 0.235 nan 8.250 nan 0.000 0.451 90 Y N 0.448 120.697 120.300 -0.084 0.000 2.145 90 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 90 Y C 1.484 177.406 175.900 0.036 0.000 1.145 90 Y CA 1.925 59.989 58.100 -0.061 0.000 1.148 90 Y CB -0.293 38.094 38.460 -0.122 0.000 0.981 90 Y HN 0.044 nan 8.280 nan 0.000 0.507 91 F N 0.487 120.570 119.950 0.223 0.000 2.087 91 F HA -0.361 4.166 4.527 0.000 0.000 0.299 91 F C 2.233 178.031 175.800 -0.002 0.000 1.100 91 F CA 1.231 59.297 58.000 0.110 0.000 1.226 91 F CB -0.365 38.713 39.000 0.130 0.000 0.983 91 F HN 0.109 nan 8.300 nan 0.000 0.479 92 D N -0.243 120.271 120.400 0.190 0.000 2.218 92 D HA -0.118 4.522 4.640 0.000 0.000 0.204 92 D C 2.205 178.512 176.300 0.012 0.000 0.976 92 D CA 1.092 55.143 54.000 0.085 0.000 0.853 92 D CB -0.315 40.531 40.800 0.076 0.000 0.939 92 D HN 0.132 nan 8.370 nan 0.000 0.481 93 S N -0.332 115.338 115.700 -0.050 0.000 2.453 93 S HA -0.094 4.376 4.470 0.000 0.000 0.231 93 S C 1.811 176.329 174.600 -0.136 0.000 1.005 93 S CA 0.877 59.008 58.200 -0.114 0.000 0.949 93 S CB 0.063 63.142 63.200 -0.203 0.000 0.774 93 S HN 0.543 nan 8.310 nan 0.000 0.510 94 C N 0.096 119.316 119.300 -0.133 0.000 3.245 94 C HA 0.550 5.010 4.460 0.000 0.000 0.254 94 C C 0.353 175.326 174.990 -0.028 0.000 1.931 94 C CA -1.054 57.899 59.018 -0.109 0.000 1.726 94 C CB -1.838 25.780 27.740 -0.204 0.000 3.348 94 C HN 0.594 nan 8.230 nan 0.000 0.458 95 N N 0.894 119.589 118.700 -0.008 0.000 2.741 95 N HA -0.181 4.560 4.740 0.000 0.000 0.250 95 N C 1.120 176.634 175.510 0.007 0.000 1.115 95 N CA 0.791 53.840 53.050 -0.001 0.000 0.724 95 N CB -1.148 37.331 38.487 -0.013 0.000 1.090 95 N HN 1.706 nan 8.380 nan 0.000 0.558 96 G N 0.299 109.131 108.800 0.054 0.000 2.187 96 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 96 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 96 G C -0.318 174.602 174.900 0.034 0.000 1.000 96 G CA 0.694 45.816 45.100 0.036 0.000 0.718 96 G HN 0.637 nan 8.290 nan 0.000 0.519 97 D N 0.579 121.016 120.400 0.062 0.000 2.462 97 D HA 0.449 5.089 4.640 0.000 0.000 0.249 97 D C 0.782 177.123 176.300 0.068 0.000 1.117 97 D CA -0.470 53.554 54.000 0.039 0.000 0.900 97 D CB -0.033 40.769 40.800 0.003 0.000 1.039 97 D HN 0.291 nan 8.370 nan 0.000 0.516 98 L N 1.818 123.101 121.223 0.101 0.000 2.334 98 L HA 0.323 4.663 4.340 0.000 0.000 0.277 98 L C 0.986 177.872 176.870 0.026 0.000 1.075 98 L CA -0.820 54.071 54.840 0.085 0.000 0.804 98 L CB 1.143 43.258 42.059 0.092 0.000 1.174 98 L HN 0.262 nan 8.230 nan 0.000 0.438 99 D N 3.869 124.271 120.400 0.003 0.000 2.488 99 D HA -0.006 4.634 4.640 0.000 0.000 0.238 99 D C -1.702 174.593 176.300 -0.009 0.000 1.138 99 D CA -1.046 52.950 54.000 -0.008 0.000 0.873 99 D CB 1.804 42.594 40.800 -0.017 0.000 1.183 99 D HN 0.291 nan 8.370 nan 0.000 0.458 100 P HA -0.138 nan 4.420 nan 0.000 0.220 100 P C 0.734 178.049 177.300 0.026 0.000 1.144 100 P CA 1.019 64.138 63.100 0.032 0.000 0.800 100 P CB 0.307 32.024 31.700 0.028 0.000 0.772 101 E N -1.255 118.937 120.200 -0.012 0.000 2.371 101 E HA -0.016 4.334 4.350 0.000 0.000 0.194 101 E C 1.765 178.334 176.600 -0.051 0.000 1.012 101 E CA 0.393 56.773 56.400 -0.032 0.000 0.860 101 E CB -0.548 29.127 29.700 -0.041 0.000 0.811 101 E HN 0.134 nan 8.360 nan 0.000 0.502 102 I N -0.265 120.244 120.570 -0.101 0.000 2.406 102 I HA -0.156 4.014 4.170 0.000 0.000 0.249 102 I C 1.931 177.863 176.117 -0.308 0.000 1.122 102 I CA 0.561 61.693 61.300 -0.280 0.000 1.431 102 I CB -0.689 37.101 38.000 -0.349 0.000 1.087 102 I HN 0.025 nan 8.210 nan 0.000 0.424 103 V N 1.615 121.486 119.914 -0.072 0.000 2.255 103 V HA -0.319 3.802 4.120 0.000 0.000 0.247 103 V C 2.650 178.904 176.094 0.267 0.000 1.051 103 V CA 2.187 64.569 62.300 0.136 0.000 1.018 103 V CB -0.861 31.114 31.823 0.252 0.000 0.641 103 V HN 0.414 nan 8.190 nan 0.000 0.445 104 K N 0.036 120.587 120.400 0.252 0.000 2.057 104 K HA -0.212 4.108 4.320 0.000 0.000 0.207 104 K C 2.459 179.286 176.600 0.378 0.000 1.049 104 K CA 1.805 58.279 56.287 0.312 0.000 0.931 104 K CB -0.305 32.190 32.500 -0.009 0.000 0.714 104 K HN 0.433 nan 8.250 nan 0.000 0.440 105 S N -0.568 115.254 115.700 0.203 0.000 2.387 105 S HA -0.072 4.399 4.470 0.000 0.000 0.226 105 S C 1.752 176.591 174.600 0.399 0.000 1.026 105 S CA 0.622 58.958 58.200 0.227 0.000 0.972 105 S CB -0.307 62.968 63.200 0.124 0.000 0.814 105 S HN 0.321 nan 8.310 nan 0.000 0.477 106 F N 1.366 121.372 119.950 0.094 0.000 2.163 106 F HA 0.162 4.689 4.527 0.000 0.000 0.297 106 F C 2.065 177.900 175.800 0.058 0.000 1.094 106 F CA 0.232 58.248 58.000 0.028 0.000 1.290 106 F CB -1.264 37.724 39.000 -0.021 0.000 1.017 106 F HN 0.281 nan 8.300 nan 0.000 0.483 107 L N -0.876 120.544 121.223 0.328 0.000 2.056 107 L HA -0.168 4.172 4.340 0.000 0.000 0.207 107 L C 2.283 179.257 176.870 0.175 0.000 1.078 107 L CA 1.456 56.405 54.840 0.182 0.000 0.749 107 L CB -1.158 40.899 42.059 -0.003 0.000 0.901 107 L HN 0.046 nan 8.230 nan 0.000 0.433 108 F N 0.376 120.373 119.950 0.077 0.000 2.095 108 F HA -0.301 4.226 4.527 0.000 0.000 0.298 108 F C 2.506 178.186 175.800 -0.200 0.000 1.104 108 F CA 2.228 60.023 58.000 -0.342 0.000 1.232 108 F CB -0.256 38.539 39.000 -0.341 0.000 0.987 108 F HN 0.230 nan 8.300 nan 0.000 0.475 109 Q N -0.521 119.331 119.800 0.088 0.000 2.172 109 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 109 Q C 2.128 178.070 176.000 -0.097 0.000 0.964 109 Q CA 1.351 57.152 55.803 -0.004 0.000 0.855 109 Q CB -0.386 28.376 28.738 0.041 0.000 0.918 109 Q HN 0.465 nan 8.270 nan 0.000 0.444 110 L N 0.688 121.856 121.223 -0.092 0.000 2.017 110 L HA -0.171 4.169 4.340 0.000 0.000 0.208 110 L C 1.886 178.654 176.870 -0.171 0.000 1.073 110 L CA 1.671 56.434 54.840 -0.129 0.000 0.745 110 L CB -0.401 41.598 42.059 -0.100 0.000 0.894 110 L HN 0.188 nan 8.230 nan 0.000 0.432 111 L N -0.693 120.409 121.223 -0.201 0.000 2.083 111 L HA -0.222 4.118 4.340 0.000 0.000 0.209 111 L C 2.607 179.302 176.870 -0.291 0.000 1.083 111 L CA 1.436 56.132 54.840 -0.240 0.000 0.752 111 L CB -0.602 41.300 42.059 -0.261 0.000 0.899 111 L HN 0.285 nan 8.230 nan 0.000 0.433 112 K N -0.128 120.058 120.400 -0.358 0.000 2.057 112 K HA -0.091 4.230 4.320 0.000 0.000 0.206 112 K C 2.146 178.576 176.600 -0.283 0.000 1.050 112 K CA 1.280 57.386 56.287 -0.302 0.000 0.935 112 K CB -0.403 31.949 32.500 -0.247 0.000 0.715 112 K HN 0.382 nan 8.250 nan 0.000 0.439 113 G N 1.240 109.910 108.800 -0.216 0.000 2.403 113 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 113 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 113 G C 1.477 176.282 174.900 -0.158 0.000 1.154 113 G CA 0.261 45.238 45.100 -0.205 0.000 0.784 113 G HN 0.071 nan 8.290 nan 0.000 0.538 114 L N 0.526 121.616 121.223 -0.221 0.000 2.044 114 L HA 0.051 4.392 4.340 0.000 0.000 0.205 114 L C 3.163 179.773 176.870 -0.435 0.000 1.075 114 L CA 1.021 55.640 54.840 -0.369 0.000 0.747 114 L CB -0.630 41.209 42.059 -0.366 0.000 0.903 114 L HN 0.338 nan 8.230 nan 0.000 0.435 115 G N -0.190 108.459 108.800 -0.252 0.000 2.469 115 G HA2 -0.376 3.584 3.960 0.000 0.000 0.219 115 G HA3 -0.376 3.584 3.960 0.000 0.000 0.219 115 G C 1.474 176.327 174.900 -0.079 0.000 1.150 115 G CA 1.019 46.040 45.100 -0.132 0.000 0.763 115 G HN 0.361 nan 8.290 nan 0.000 0.561 116 F N 0.867 120.650 119.950 -0.278 0.000 2.113 116 F HA -0.083 4.444 4.527 0.000 0.000 0.297 116 F C 2.802 178.538 175.800 -0.108 0.000 1.103 116 F CA 1.474 59.324 58.000 -0.251 0.000 1.248 116 F CB -0.604 38.064 39.000 -0.552 0.000 0.999 116 F HN 0.196 nan 8.300 nan 0.000 0.475 117 C N 0.605 119.927 119.300 0.036 0.000 2.376 117 C HA -0.271 4.190 4.460 0.000 0.000 0.275 117 C C 2.790 177.862 174.990 0.137 0.000 1.200 117 C CA 1.681 60.750 59.018 0.086 0.000 1.756 117 C CB -1.546 26.282 27.740 0.146 0.000 2.050 117 C HN 0.561 nan 8.230 nan 0.000 0.460 118 H N 0.483 119.597 119.070 0.074 0.000 2.389 118 H HA -0.065 4.491 4.556 0.000 0.000 0.299 118 H C 2.547 177.926 175.328 0.085 0.000 1.081 118 H CA 1.922 58.066 56.048 0.161 0.000 1.345 118 H CB -0.771 29.060 29.762 0.114 0.000 1.393 118 H HN 0.635 nan 8.280 nan 0.000 0.520 119 S N 0.278 116.009 115.700 0.051 0.000 2.481 119 S HA -0.031 4.439 4.470 0.000 0.000 0.231 119 S C 1.620 176.111 174.600 -0.182 0.000 0.996 119 S CA 0.394 58.554 58.200 -0.067 0.000 0.942 119 S CB 0.218 63.339 63.200 -0.130 0.000 0.768 119 S HN 0.143 nan 8.310 nan 0.000 0.520 120 R N 1.549 121.895 120.500 -0.257 0.000 2.468 120 R HA 0.319 4.659 4.340 0.000 0.000 0.280 120 R C -0.075 176.078 176.300 -0.245 0.000 0.963 120 R CA -0.104 55.817 56.100 -0.299 0.000 1.083 120 R CB -0.995 29.040 30.300 -0.442 0.000 1.200 120 R HN 0.516 nan 8.270 nan 0.000 0.541 121 N N 0.349 118.873 118.700 -0.295 0.000 2.754 121 N HA -0.153 4.587 4.740 0.000 0.000 0.248 121 N C -1.105 174.043 175.510 -0.603 0.000 1.093 121 N CA 0.644 53.225 53.050 -0.782 0.000 0.699 121 N CB -0.797 37.205 38.487 -0.808 0.000 1.016 121 N HN -0.065 nan 8.380 nan 0.000 0.552 122 V N 1.579 121.528 119.914 0.059 0.000 2.588 122 V HA 0.487 4.607 4.120 0.000 0.000 0.304 122 V C 0.343 176.756 176.094 0.531 0.000 1.042 122 V CA -0.632 61.832 62.300 0.274 0.000 0.877 122 V CB 2.440 34.391 31.823 0.213 0.000 0.996 122 V HN 0.083 nan 8.190 nan 0.000 0.425 123 L N 4.023 125.511 121.223 0.441 0.000 2.309 123 L HA 0.485 4.825 4.340 0.000 0.000 0.282 123 L C 1.291 178.295 176.870 0.224 0.000 1.036 123 L CA -0.631 54.394 54.840 0.307 0.000 0.806 123 L CB 1.277 43.405 42.059 0.115 0.000 1.220 123 L HN 0.773 nan 8.230 nan 0.000 0.429 124 H N 4.670 123.798 119.070 0.098 0.000 2.317 124 H HA 0.020 4.576 4.556 0.000 0.000 0.304 124 H C 0.681 175.942 175.328 -0.112 0.000 1.067 124 H CA 1.280 57.254 56.048 -0.122 0.000 1.352 124 H CB 0.565 30.160 29.762 -0.277 0.000 1.398 124 H HN 0.608 nan 8.280 nan 0.000 0.510 125 R N -0.098 120.484 120.500 0.136 0.000 4.000 125 R HA -0.188 4.152 4.340 0.000 0.000 0.362 125 R C -0.508 175.817 176.300 0.043 0.000 1.183 125 R CA 1.112 57.231 56.100 0.031 0.000 1.011 125 R CB -1.731 28.546 30.300 -0.038 0.000 1.501 125 R HN 0.332 nan 8.270 nan 0.000 0.553 126 D N 0.086 120.617 120.400 0.218 0.000 2.914 126 D HA 0.150 4.790 4.640 0.000 0.000 0.349 126 D C -0.983 175.421 176.300 0.174 0.000 1.540 126 D CA -0.440 53.633 54.000 0.122 0.000 0.778 126 D CB 0.337 41.115 40.800 -0.037 0.000 1.213 126 D HN -0.003 nan 8.370 nan 0.000 0.451 127 L N 2.300 123.545 121.223 0.038 0.000 2.418 127 L HA 0.306 4.646 4.340 0.000 0.000 0.274 127 L C 0.200 176.888 176.870 -0.303 0.000 1.135 127 L CA 0.822 55.525 54.840 -0.229 0.000 0.870 127 L CB -0.075 41.857 42.059 -0.212 0.000 1.154 127 L HN 0.195 nan 8.230 nan 0.000 0.462 128 K N 3.140 123.288 120.400 -0.421 0.000 2.607 128 K HA 0.487 4.807 4.320 0.000 0.000 0.287 128 K C -2.797 173.556 176.600 -0.413 0.000 0.996 128 K CA -1.450 54.383 56.287 -0.757 0.000 0.876 128 K CB 0.845 32.942 32.500 -0.672 0.000 1.496 128 K HN 0.001 nan 8.250 nan 0.000 0.415 129 P HA -0.126 nan 4.420 nan 0.000 0.218 129 P C 0.815 178.031 177.300 -0.140 0.000 1.149 129 P CA 1.205 64.224 63.100 -0.135 0.000 0.817 129 P CB 0.175 31.912 31.700 0.061 0.000 0.785 130 Q N -0.699 119.033 119.800 -0.113 0.000 2.297 130 Q HA -0.110 4.230 4.340 0.000 0.000 0.208 130 Q C 1.219 177.139 176.000 -0.133 0.000 0.981 130 Q CA 1.273 57.014 55.803 -0.102 0.000 0.876 130 Q CB -0.866 27.827 28.738 -0.075 0.000 0.921 130 Q HN 0.457 nan 8.270 nan 0.000 0.446 131 N N -0.911 117.694 118.700 -0.157 0.000 2.230 131 N HA 0.097 4.837 4.740 0.000 0.000 0.202 131 N C -1.094 174.305 175.510 -0.185 0.000 1.119 131 N CA -0.282 52.679 53.050 -0.148 0.000 0.851 131 N CB 0.569 38.988 38.487 -0.113 0.000 0.990 131 N HN 0.023 nan 8.380 nan 0.000 0.497 132 L N 1.936 123.031 121.223 -0.214 0.000 2.280 132 L HA 0.425 4.765 4.340 0.000 0.000 0.287 132 L C -0.426 176.283 176.870 -0.268 0.000 1.023 132 L CA -0.315 54.375 54.840 -0.250 0.000 0.819 132 L CB 1.166 43.058 42.059 -0.279 0.000 1.212 132 L HN 0.000 nan 8.230 nan 0.000 0.420 133 L N 4.741 125.808 121.223 -0.260 0.000 2.309 133 L HA 0.589 4.929 4.340 0.000 0.000 0.282 133 L C -0.633 176.044 176.870 -0.322 0.000 1.036 133 L CA -0.658 54.020 54.840 -0.271 0.000 0.806 133 L CB 1.654 43.567 42.059 -0.244 0.000 1.220 133 L HN 0.376 nan 8.230 nan 0.000 0.429 134 I N 2.385 122.764 120.570 -0.318 0.000 2.465 134 I HA 0.352 4.522 4.170 0.000 0.000 0.291 134 I C -0.181 175.817 176.117 -0.198 0.000 1.014 134 I CA -0.304 60.794 61.300 -0.337 0.000 1.093 134 I CB 1.671 39.395 38.000 -0.460 0.000 1.267 134 I HN 0.454 nan 8.210 nan 0.000 0.431 135 N N 3.705 122.315 118.700 -0.149 0.000 2.489 135 N HA 0.369 5.110 4.740 0.000 0.000 0.284 135 N C 0.997 176.511 175.510 0.006 0.000 1.158 135 N CA -0.639 52.370 53.050 -0.067 0.000 0.965 135 N CB 1.536 39.993 38.487 -0.049 0.000 1.195 135 N HN 0.474 nan 8.380 nan 0.000 0.506 136 R N 1.012 121.540 120.500 0.046 0.000 2.105 136 R HA -0.170 4.170 4.340 0.000 0.000 0.239 136 R C 0.972 177.317 176.300 0.076 0.000 1.135 136 R CA 1.666 57.813 56.100 0.080 0.000 0.967 136 R CB -0.186 30.163 30.300 0.082 0.000 0.861 136 R HN 0.662 nan 8.270 nan 0.000 0.442 137 N N -0.478 118.254 118.700 0.054 0.000 2.443 137 N HA -0.082 4.658 4.740 0.000 0.000 0.184 137 N C 1.020 176.564 175.510 0.056 0.000 1.037 137 N CA 1.600 54.679 53.050 0.048 0.000 0.896 137 N CB -0.297 38.210 38.487 0.033 0.000 0.959 137 N HN 0.373 nan 8.380 nan 0.000 0.442 138 G N -0.947 107.886 108.800 0.054 0.000 2.138 138 G HA2 -0.232 3.728 3.960 0.000 0.000 0.193 138 G HA3 -0.232 3.728 3.960 0.000 0.000 0.193 138 G C -0.862 174.051 174.900 0.022 0.000 0.998 138 G CA -0.108 45.043 45.100 0.085 0.000 0.668 138 G HN 0.497 nan 8.290 nan 0.000 0.516 139 E N 0.017 120.193 120.200 -0.039 0.000 2.257 139 E HA 0.449 4.799 4.350 0.000 0.000 0.278 139 E C 0.223 176.707 176.600 -0.192 0.000 1.049 139 E CA -0.408 55.943 56.400 -0.082 0.000 0.876 139 E CB 1.745 31.406 29.700 -0.066 0.000 1.035 139 E HN 0.397 nan 8.360 nan 0.000 0.419 140 L N 3.863 124.937 121.223 -0.249 0.000 2.275 140 L HA 0.331 4.671 4.340 0.000 0.000 0.288 140 L C -0.770 175.966 176.870 -0.223 0.000 1.046 140 L CA -0.303 54.316 54.840 -0.369 0.000 0.805 140 L CB 0.362 42.097 42.059 -0.540 0.000 1.193 140 L HN 0.391 nan 8.230 nan 0.000 0.426 141 K N 5.749 126.022 120.400 -0.213 0.000 2.375 141 K HA 0.463 4.783 4.320 0.000 0.000 0.249 141 K C -1.287 175.246 176.600 -0.113 0.000 0.942 141 K CA -0.828 55.382 56.287 -0.128 0.000 0.806 141 K CB 2.629 35.065 32.500 -0.106 0.000 1.227 141 K HN 0.563 nan 8.250 nan 0.000 0.430 142 L N 2.016 123.221 121.223 -0.030 0.000 2.312 142 L HA 0.544 4.884 4.340 0.000 0.000 0.281 142 L C -0.483 176.482 176.870 0.158 0.000 1.070 142 L CA -0.083 54.751 54.840 -0.010 0.000 0.805 142 L CB 1.242 43.315 42.059 0.023 0.000 1.174 142 L HN 0.899 nan 8.230 nan 0.000 0.434 143 A N 3.163 126.035 122.820 0.087 0.000 2.530 143 A HA 0.465 4.785 4.320 0.000 0.000 0.288 143 A C -0.374 177.305 177.584 0.159 0.000 1.172 143 A CA -0.588 51.528 52.037 0.133 0.000 0.733 143 A CB 1.273 20.228 19.000 -0.075 0.000 1.320 143 A HN 0.779 nan 8.150 nan 0.000 0.419 144 N N -1.023 117.746 118.700 0.114 0.000 2.573 144 N HA -0.155 4.585 4.740 0.000 0.000 0.275 144 N C -1.118 174.343 175.510 -0.082 0.000 1.208 144 N CA 0.601 53.663 53.050 0.021 0.000 0.688 144 N CB -1.092 37.364 38.487 -0.051 0.000 0.882 144 N HN 0.597 nan 8.380 nan 0.000 0.548 145 F N 0.093 119.986 119.950 -0.096 0.000 2.668 145 F HA 0.373 4.900 4.527 0.000 0.000 0.297 145 F C 2.063 177.793 175.800 -0.115 0.000 1.124 145 F CA 0.298 58.202 58.000 -0.160 0.000 1.353 145 F CB 0.381 39.368 39.000 -0.021 0.000 0.992 145 F HN 0.435 nan 8.300 nan 0.000 0.524 146 G N -0.285 108.522 108.800 0.012 0.000 2.443 146 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 146 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 146 G C 1.470 176.353 174.900 -0.028 0.000 1.131 146 G CA 0.667 45.775 45.100 0.012 0.000 0.775 146 G HN 0.257 nan 8.290 nan 0.000 0.547 147 L N 0.655 121.813 121.223 -0.110 0.000 2.585 147 L HA 0.508 4.848 4.340 0.000 0.000 0.226 147 L C 1.855 178.664 176.870 -0.103 0.000 1.113 147 L CA -0.347 54.436 54.840 -0.096 0.000 0.876 147 L CB -0.190 41.800 42.059 -0.114 0.000 1.072 147 L HN 0.206 nan 8.230 nan 0.000 0.468 148 A N 0.747 123.482 122.820 -0.143 0.000 2.448 148 A HA 0.444 4.764 4.320 0.000 0.000 0.239 148 A C 0.506 178.112 177.584 0.036 0.000 1.080 148 A CA 0.049 52.053 52.037 -0.054 0.000 0.779 148 A CB 0.093 19.139 19.000 0.076 0.000 1.026 148 A HN 0.456 nan 8.150 nan 0.000 0.499 149 R N -0.165 120.370 120.500 0.058 0.000 2.734 149 R HA 0.704 5.044 4.340 0.000 0.000 0.271 149 R C -0.666 175.681 176.300 0.078 0.000 1.021 149 R CA -0.233 55.895 56.100 0.047 0.000 0.893 149 R CB 1.214 31.508 30.300 -0.011 0.000 1.244 149 R HN 1.080 nan 8.270 nan 0.000 0.464 150 A N 1.764 124.615 122.820 0.053 0.000 2.354 150 A HA 0.563 4.884 4.320 0.000 0.000 0.269 150 A C -0.558 177.078 177.584 0.087 0.000 1.109 150 A CA -0.537 51.516 52.037 0.027 0.000 0.800 150 A CB -0.102 18.888 19.000 -0.016 0.000 1.045 150 A HN 0.582 nan 8.150 nan 0.000 0.489 151 F N 0.164 120.106 119.950 -0.014 0.000 2.579 151 F HA 0.884 5.411 4.527 0.000 0.000 0.324 151 F C 0.643 176.478 175.800 0.058 0.000 1.058 151 F CA -0.213 57.810 58.000 0.038 0.000 0.944 151 F CB 1.576 40.587 39.000 0.018 0.000 1.245 151 F HN 1.012 nan 8.300 nan 0.000 0.477 152 G N 1.819 110.753 108.800 0.223 0.000 4.142 152 G HA2 0.000 3.961 3.960 0.000 0.000 0.131 152 G HA3 0.000 3.961 3.960 0.000 0.000 0.131 152 G C -0.162 174.796 174.900 0.098 0.000 2.153 152 G CA -0.194 44.946 45.100 0.067 0.000 0.993 152 G HN 1.194 nan 8.290 nan 0.000 0.294 153 I N 2.068 122.680 120.570 0.069 0.000 2.662 153 I HA 0.451 4.621 4.170 0.000 0.000 0.285 153 I C -2.173 173.982 176.117 0.062 0.000 1.161 153 I CA -1.322 60.010 61.300 0.053 0.000 1.415 153 I CB 0.330 38.352 38.000 0.036 0.000 1.385 153 I HN -0.006 nan 8.210 nan 0.000 0.552 154 P HA -0.039 nan 4.420 nan 0.000 0.245 154 P C -0.109 177.181 177.300 -0.016 0.000 1.123 154 P CA 0.150 63.256 63.100 0.010 0.000 0.853 154 P CB -0.101 31.600 31.700 0.002 0.000 0.786 155 V N 2.391 122.270 119.914 -0.058 0.000 2.966 155 V HA 0.413 4.533 4.120 0.000 0.000 0.317 155 V C 1.627 177.625 176.094 -0.160 0.000 1.070 155 V CA -0.770 61.464 62.300 -0.110 0.000 1.008 155 V CB 1.946 33.649 31.823 -0.200 0.000 1.070 155 V HN 0.237 nan 8.190 nan 0.000 0.457 156 R N 0.621 121.037 120.500 -0.139 0.000 2.090 156 R HA 0.150 4.490 4.340 0.000 0.000 0.228 156 R C 0.527 176.693 176.300 -0.223 0.000 1.110 156 R CA 1.583 57.600 56.100 -0.138 0.000 0.973 156 R CB -0.560 29.690 30.300 -0.085 0.000 0.869 156 R HN 1.067 nan 8.270 nan 0.000 0.440 157 C N -4.510 114.600 119.300 -0.316 0.000 3.056 157 C HA 0.506 4.966 4.460 0.000 0.000 0.336 157 C C -1.097 173.617 174.990 -0.461 0.000 1.356 157 C CA -1.716 57.027 59.018 -0.459 0.000 1.216 157 C CB 0.494 28.100 27.740 -0.223 0.000 1.391 157 C HN 0.319 nan 8.230 nan 0.000 0.445 158 Y N -0.109 120.097 120.300 -0.156 0.000 2.693 158 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 158 Y C 0.855 176.757 175.900 0.003 0.000 1.092 158 Y CA -0.539 57.495 58.100 -0.109 0.000 1.131 158 Y CB 1.516 39.807 38.460 -0.282 0.000 1.318 158 Y HN 0.918 nan 8.280 nan 0.000 0.510 159 S N -0.085 115.797 115.700 0.303 0.000 2.601 159 S HA 0.447 4.917 4.470 0.000 0.000 0.271 159 S C 0.643 175.437 174.600 0.324 0.000 1.305 159 S CA 0.007 58.348 58.200 0.235 0.000 1.022 159 S CB 1.000 64.302 63.200 0.170 0.000 0.940 159 S HN 0.756 nan 8.310 nan 0.000 0.525 160 A N 2.999 125.955 122.820 0.227 0.000 2.251 160 A HA 0.244 4.564 4.320 0.000 0.000 0.209 160 A C 0.750 178.400 177.584 0.109 0.000 1.187 160 A CA 0.066 52.222 52.037 0.198 0.000 0.823 160 A CB -0.210 18.883 19.000 0.155 0.000 0.846 160 A HN 0.884 nan 8.150 nan 0.000 0.486 161 E N 0.924 121.185 120.200 0.101 0.000 2.392 161 E HA 0.272 4.622 4.350 0.000 0.000 0.307 161 E C -0.618 176.007 176.600 0.042 0.000 1.505 161 E CA -0.254 56.182 56.400 0.059 0.000 1.716 161 E CB -0.073 29.660 29.700 0.055 0.000 1.450 161 E HN 0.447 nan 8.360 nan 0.000 0.484 162 V N -3.129 116.797 119.914 0.020 0.000 3.007 162 V HA 0.607 4.727 4.120 0.000 0.000 0.311 162 V C -0.076 176.000 176.094 -0.030 0.000 1.120 162 V CA -1.218 61.077 62.300 -0.010 0.000 0.980 162 V CB 1.809 33.620 31.823 -0.020 0.000 1.033 162 V HN 0.051 nan 8.190 nan 0.000 0.429 163 V N 0.356 120.263 119.914 -0.012 0.000 3.478 163 V HA -0.148 3.972 4.120 0.000 0.000 0.498 163 V C 0.407 176.532 176.094 0.052 0.000 0.682 163 V CA 0.704 63.023 62.300 0.032 0.000 2.047 163 V CB -1.602 30.246 31.823 0.042 0.000 2.481 163 V HN 1.358 nan 8.190 nan 0.000 0.507 164 T N 5.789 120.397 114.554 0.091 0.000 2.930 164 T HA 0.305 4.655 4.350 0.000 0.000 0.306 164 T C 1.145 175.915 174.700 0.116 0.000 1.045 164 T CA 0.295 62.438 62.100 0.071 0.000 1.134 164 T CB 1.046 69.958 68.868 0.074 0.000 0.961 164 T HN 0.978 nan 8.240 nan 0.000 0.545 165 L N 2.653 123.885 121.223 0.016 0.000 2.058 165 L HA -0.193 4.148 4.340 0.000 0.000 0.226 165 L C 1.851 178.842 176.870 0.201 0.000 1.089 165 L CA 2.167 57.041 54.840 0.056 0.000 0.799 165 L CB -0.682 41.378 42.059 0.002 0.000 0.900 165 L HN 0.767 nan 8.230 nan 0.000 0.442 166 W N -1.503 119.782 121.300 -0.025 0.000 2.525 166 W HA -0.113 4.547 4.660 0.000 0.000 0.259 166 W C 1.887 178.140 176.519 -0.443 0.000 1.253 166 W CA 0.617 57.812 57.345 -0.250 0.000 1.262 166 W CB -1.016 28.212 29.460 -0.388 0.000 1.122 166 W HN 0.322 nan 8.180 nan 0.000 0.607 167 Y N -0.948 119.567 120.300 0.358 0.000 2.481 167 Y HA 0.255 4.805 4.550 0.000 0.000 0.247 167 Y C 1.135 177.240 175.900 0.341 0.000 1.151 167 Y CA -0.674 57.627 58.100 0.336 0.000 1.238 167 Y CB -0.219 38.373 38.460 0.219 0.000 1.179 167 Y HN -0.366 nan 8.280 nan 0.000 0.524 168 R N 3.296 123.956 120.500 0.267 0.000 2.298 168 R HA 0.218 4.558 4.340 0.000 0.000 0.310 168 R C -2.714 173.467 176.300 -0.199 0.000 1.068 168 R CA -1.798 54.337 56.100 0.058 0.000 0.957 168 R CB 0.354 30.648 30.300 -0.010 0.000 1.003 168 R HN -0.061 nan 8.270 nan 0.000 0.454 169 P HA 0.116 nan 4.420 nan 0.000 0.274 169 P C -2.335 174.506 177.300 -0.766 0.000 1.231 169 P CA -1.554 60.835 63.100 -1.186 0.000 0.790 169 P CB 0.966 32.211 31.700 -0.757 0.000 0.951 170 P HA -0.212 nan 4.420 nan 0.000 0.216 170 P C 1.114 178.397 177.300 -0.028 0.000 1.150 170 P CA 1.661 64.490 63.100 -0.451 0.000 0.843 170 P CB -0.244 31.303 31.700 -0.255 0.000 0.787 171 D N -0.260 120.230 120.400 0.150 0.000 2.144 171 D HA -0.097 4.543 4.640 0.000 0.000 0.200 171 D C 1.846 178.285 176.300 0.231 0.000 0.978 171 D CA 0.991 55.249 54.000 0.431 0.000 0.833 171 D CB -1.190 39.861 40.800 0.420 0.000 0.961 171 D HN 0.080 nan 8.370 nan 0.000 0.470 172 V N 0.988 120.925 119.914 0.038 0.000 2.453 172 V HA -0.138 3.982 4.120 0.000 0.000 0.247 172 V C 2.814 178.903 176.094 -0.007 0.000 1.048 172 V CA 0.779 63.086 62.300 0.013 0.000 1.049 172 V CB -0.572 31.174 31.823 -0.127 0.000 0.672 172 V HN 0.126 nan 8.190 nan 0.000 0.457 173 L N -1.071 120.083 121.223 -0.115 0.000 2.127 173 L HA -0.141 4.199 4.340 0.000 0.000 0.211 173 L C 2.027 178.846 176.870 -0.085 0.000 1.089 173 L CA 1.719 56.457 54.840 -0.170 0.000 0.757 173 L CB -0.470 41.366 42.059 -0.372 0.000 0.899 173 L HN 0.276 nan 8.230 nan 0.000 0.434 174 F N -0.395 119.578 119.950 0.038 0.000 2.769 174 F HA 0.140 4.667 4.527 0.000 0.000 0.304 174 F C 1.642 177.489 175.800 0.078 0.000 1.158 174 F CA 0.213 58.258 58.000 0.075 0.000 1.398 174 F CB 0.122 39.191 39.000 0.114 0.000 1.094 174 F HN 0.225 nan 8.300 nan 0.000 0.553 175 G N 0.623 109.554 108.800 0.218 0.000 2.141 175 G HA2 -0.232 3.729 3.960 0.000 0.000 0.242 175 G HA3 -0.232 3.729 3.960 0.000 0.000 0.242 175 G C 0.329 175.336 174.900 0.179 0.000 0.982 175 G CA -0.190 45.012 45.100 0.170 0.000 0.662 175 G HN 0.587 nan 8.290 nan 0.000 0.527 176 A N -0.268 122.683 122.820 0.218 0.000 2.540 176 A HA 0.553 4.873 4.320 0.000 0.000 0.239 176 A C 1.084 178.838 177.584 0.283 0.000 1.061 176 A CA 1.339 53.518 52.037 0.237 0.000 0.758 176 A CB 0.207 19.384 19.000 0.294 0.000 0.991 176 A HN 0.482 nan 8.150 nan 0.000 0.502 177 K N 1.017 121.521 120.400 0.174 0.000 2.413 177 K HA 0.255 4.575 4.320 0.000 0.000 0.204 177 K C -0.404 176.110 176.600 -0.142 0.000 1.041 177 K CA -0.041 56.297 56.287 0.085 0.000 1.082 177 K CB 0.439 32.959 32.500 0.032 0.000 0.871 177 K HN 0.437 nan 8.250 nan 0.000 0.535 178 L N 1.288 122.463 121.223 -0.079 0.000 3.347 178 L HA 0.228 4.569 4.340 0.000 0.000 0.306 178 L C -0.680 176.127 176.870 -0.104 0.000 1.301 178 L CA -0.711 54.011 54.840 -0.196 0.000 0.985 178 L CB -0.072 41.924 42.059 -0.106 0.000 1.400 178 L HN 0.041 nan 8.230 nan 0.000 0.601 179 Y N -2.762 117.610 120.300 0.120 0.000 2.289 179 Y HA 0.730 5.280 4.550 0.000 0.000 0.332 179 Y C 0.880 176.824 175.900 0.073 0.000 1.324 179 Y CA -0.555 57.597 58.100 0.085 0.000 1.478 179 Y CB 0.139 38.641 38.460 0.069 0.000 1.378 179 Y HN -0.006 nan 8.280 nan 0.000 0.558 180 S N -1.426 114.386 115.700 0.187 0.000 3.081 180 S HA 0.230 4.700 4.470 0.000 0.000 0.316 180 S C 1.165 175.646 174.600 -0.198 0.000 1.089 180 S CA -0.170 57.969 58.200 -0.102 0.000 0.897 180 S CB 0.459 63.567 63.200 -0.153 0.000 1.358 180 S HN 0.948 nan 8.310 nan 0.000 0.678 181 T N 0.725 115.009 114.554 -0.449 0.000 2.849 181 T HA -0.131 4.219 4.350 0.000 0.000 0.270 181 T C 1.926 176.448 174.700 -0.297 0.000 1.066 181 T CA 2.059 63.797 62.100 -0.603 0.000 1.130 181 T CB -1.154 67.222 68.868 -0.821 0.000 0.864 181 T HN 0.670 nan 8.240 nan 0.000 0.481 182 S N 1.398 117.020 115.700 -0.131 0.000 2.440 182 S HA -0.078 4.392 4.470 0.000 0.000 0.238 182 S C 1.954 176.576 174.600 0.037 0.000 1.010 182 S CA 0.839 59.032 58.200 -0.012 0.000 0.972 182 S CB -1.029 62.170 63.200 -0.003 0.000 0.774 182 S HN 0.661 nan 8.310 nan 0.000 0.501 183 I N 1.474 122.043 120.570 -0.001 0.000 2.286 183 I HA -0.182 3.988 4.170 0.000 0.000 0.248 183 I C 1.368 177.531 176.117 0.076 0.000 1.115 183 I CA 1.843 63.128 61.300 -0.025 0.000 1.392 183 I CB -0.177 37.696 38.000 -0.212 0.000 1.065 183 I HN 0.194 nan 8.210 nan 0.000 0.418 184 D N 0.210 120.675 120.400 0.109 0.000 2.249 184 D HA -0.084 4.556 4.640 0.000 0.000 0.205 184 D C 2.181 178.585 176.300 0.173 0.000 0.962 184 D CA 0.798 54.896 54.000 0.162 0.000 0.860 184 D CB 0.042 40.996 40.800 0.257 0.000 0.955 184 D HN 0.311 nan 8.370 nan 0.000 0.505 185 M N -0.362 119.350 119.600 0.187 0.000 2.229 185 M HA -0.101 4.379 4.480 0.000 0.000 0.264 185 M C 2.038 178.445 176.300 0.178 0.000 1.063 185 M CA 0.675 56.071 55.300 0.161 0.000 1.114 185 M CB -1.037 31.646 32.600 0.139 0.000 1.387 185 M HN 0.290 nan 8.290 nan 0.000 0.420 186 W N 1.307 122.634 121.300 0.045 0.000 2.379 186 W HA -0.147 4.513 4.660 0.000 0.000 0.307 186 W C 1.998 178.585 176.519 0.114 0.000 1.200 186 W CA 1.719 59.099 57.345 0.059 0.000 1.297 186 W CB -0.532 28.940 29.460 0.019 0.000 1.140 186 W HN 0.202 nan 8.180 nan 0.000 0.507 187 S N 1.278 117.178 115.700 0.334 0.000 2.374 187 S HA -0.233 4.237 4.470 0.000 0.000 0.227 187 S C 2.146 176.825 174.600 0.131 0.000 1.037 187 S CA 2.078 60.444 58.200 0.276 0.000 1.024 187 S CB -0.944 62.382 63.200 0.210 0.000 0.861 187 S HN 0.389 nan 8.310 nan 0.000 0.456 188 A N 1.565 124.429 122.820 0.073 0.000 1.883 188 A HA -0.000 4.320 4.320 0.000 0.000 0.217 188 A C 2.396 180.015 177.584 0.059 0.000 1.186 188 A CA 1.901 53.962 52.037 0.039 0.000 0.624 188 A CB -1.564 17.445 19.000 0.015 0.000 0.822 188 A HN 0.535 nan 8.150 nan 0.000 0.444 189 G N -0.894 107.904 108.800 -0.003 0.000 2.440 189 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 189 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 189 G C 1.587 176.433 174.900 -0.090 0.000 1.154 189 G CA 1.353 46.430 45.100 -0.039 0.000 0.767 189 G HN 0.552 nan 8.290 nan 0.000 0.552 190 C N 0.313 119.527 119.300 -0.144 0.000 2.413 190 C HA 0.008 4.468 4.460 0.000 0.000 0.276 190 C C 2.814 177.867 174.990 0.104 0.000 1.248 190 C CA 0.538 59.522 59.018 -0.056 0.000 1.742 190 C CB -1.040 26.754 27.740 0.089 0.000 2.017 190 C HN 0.471 nan 8.230 nan 0.000 0.481 191 I N -0.132 120.562 120.570 0.206 0.000 2.252 191 I HA -0.165 4.005 4.170 0.000 0.000 0.245 191 I C 2.439 178.716 176.117 0.266 0.000 1.102 191 I CA 1.256 62.703 61.300 0.244 0.000 1.385 191 I CB -0.543 37.557 38.000 0.166 0.000 1.064 191 I HN 0.200 nan 8.210 nan 0.000 0.414 192 F N 2.179 122.145 119.950 0.026 0.000 2.147 192 F HA -0.311 4.217 4.527 0.000 0.000 0.301 192 F C 2.408 178.178 175.800 -0.050 0.000 1.084 192 F CA 1.347 59.343 58.000 -0.006 0.000 1.268 192 F CB -0.754 38.202 39.000 -0.074 0.000 1.009 192 F HN 0.060 nan 8.300 nan 0.000 0.486 193 A N -0.198 122.547 122.820 -0.125 0.000 1.969 193 A HA -0.157 4.163 4.320 0.000 0.000 0.218 193 A C 2.150 179.607 177.584 -0.210 0.000 1.169 193 A CA 1.533 53.390 52.037 -0.300 0.000 0.635 193 A CB -0.651 18.142 19.000 -0.346 0.000 0.810 193 A HN 0.550 nan 8.150 nan 0.000 0.445 194 E N -0.452 119.697 120.200 -0.085 0.000 2.046 194 E HA -0.131 4.219 4.350 0.000 0.000 0.190 194 E C 1.785 178.338 176.600 -0.079 0.000 0.982 194 E CA 0.845 57.169 56.400 -0.126 0.000 0.800 194 E CB -0.301 29.398 29.700 -0.002 0.000 0.756 194 E HN 0.381 nan 8.360 nan 0.000 0.449 195 L N 1.082 122.432 121.223 0.212 0.000 1.997 195 L HA -0.213 4.127 4.340 0.000 0.000 0.216 195 L C 2.250 179.194 176.870 0.123 0.000 1.074 195 L CA 2.120 57.154 54.840 0.322 0.000 0.763 195 L CB -0.949 41.364 42.059 0.424 0.000 0.890 195 L HN 0.106 nan 8.230 nan 0.000 0.434 196 A N -2.324 120.488 122.820 -0.013 0.000 2.251 196 A HA 0.025 4.345 4.320 0.000 0.000 0.209 196 A C 1.739 179.236 177.584 -0.145 0.000 1.187 196 A CA 0.752 52.726 52.037 -0.106 0.000 0.823 196 A CB -0.496 18.321 19.000 -0.305 0.000 0.846 196 A HN 0.619 nan 8.150 nan 0.000 0.486 197 N N -1.449 117.157 118.700 -0.157 0.000 2.690 197 N HA 0.407 5.147 4.740 0.000 0.000 0.187 197 N C 0.639 176.057 175.510 -0.154 0.000 1.295 197 N CA 0.539 53.489 53.050 -0.166 0.000 1.100 197 N CB 0.418 38.782 38.487 -0.205 0.000 1.336 197 N HN 0.132 nan 8.380 nan 0.000 0.458 198 A N -0.668 122.026 122.820 -0.209 0.000 2.543 198 A HA 0.492 4.812 4.320 0.000 0.000 0.279 198 A C 0.509 177.872 177.584 -0.369 0.000 0.917 198 A CA 0.394 52.305 52.037 -0.210 0.000 1.036 198 A CB 0.114 19.021 19.000 -0.155 0.000 1.227 198 A HN 0.758 nan 8.150 nan 0.000 0.503 199 G N 0.135 108.572 108.800 -0.605 0.000 2.147 199 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 199 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 199 G C 0.048 174.506 174.900 -0.736 0.000 1.005 199 G CA 0.196 44.511 45.100 -1.308 0.000 0.713 199 G HN 0.477 nan 8.290 nan 0.000 0.515 200 R N -0.080 120.181 120.500 -0.397 0.000 2.532 200 R HA 0.477 4.817 4.340 0.000 0.000 0.295 200 R C -2.544 173.623 176.300 -0.222 0.000 0.968 200 R CA -2.293 53.661 56.100 -0.243 0.000 0.916 200 R CB 0.754 30.923 30.300 -0.218 0.000 1.124 200 R HN 0.040 nan 8.270 nan 0.000 0.463 201 P HA -0.067 nan 4.420 nan 0.000 0.264 201 P C 0.806 177.862 177.300 -0.407 0.000 1.183 201 P CA -0.108 62.847 63.100 -0.241 0.000 0.763 201 P CB 0.505 31.983 31.700 -0.371 0.000 0.807 202 L N 3.795 124.727 121.223 -0.486 0.000 2.093 202 L HA 0.072 4.412 4.340 0.000 0.000 0.208 202 L C 0.456 176.835 176.870 -0.819 0.000 1.085 202 L CA 1.837 56.229 54.840 -0.746 0.000 0.755 202 L CB -0.511 40.889 42.059 -1.098 0.000 0.904 202 L HN 0.221 nan 8.230 nan 0.000 0.435 203 F N 1.042 120.775 119.950 -0.362 0.000 2.531 203 F HA 0.400 4.927 4.527 0.000 0.000 0.333 203 F C -2.084 173.343 175.800 -0.620 0.000 1.292 203 F CA -2.767 55.019 58.000 -0.357 0.000 1.184 203 F CB 0.193 39.073 39.000 -0.200 0.000 1.426 203 F HN -0.007 nan 8.300 nan 0.000 0.559 204 P HA 0.132 nan 4.420 nan 0.000 0.237 204 P C 0.651 177.559 177.300 -0.653 0.000 1.788 204 P CA 0.258 62.442 63.100 -1.526 0.000 1.061 204 P CB 0.293 31.225 31.700 -1.280 0.000 1.967 205 G N 2.333 111.010 108.800 -0.205 0.000 2.491 205 G HA2 -0.031 3.929 3.960 0.000 0.000 0.242 205 G HA3 -0.031 3.929 3.960 0.000 0.000 0.242 205 G C 0.947 176.030 174.900 0.303 0.000 1.266 205 G CA -0.425 44.732 45.100 0.095 0.000 0.844 205 G HN 0.218 nan 8.290 nan 0.000 0.571 206 N N 0.306 119.105 118.700 0.164 0.000 2.409 206 N HA 0.032 4.772 4.740 0.000 0.000 0.179 206 N C 0.127 175.705 175.510 0.113 0.000 1.032 206 N CA 1.304 54.446 53.050 0.154 0.000 0.898 206 N CB 0.128 38.668 38.487 0.089 0.000 0.971 206 N HN 0.843 nan 8.380 nan 0.000 0.441 207 D N -3.369 117.084 120.400 0.087 0.000 2.792 207 D HA 0.107 4.747 4.640 0.000 0.000 0.335 207 D C 0.677 176.994 176.300 0.028 0.000 1.353 207 D CA -0.694 53.337 54.000 0.052 0.000 0.839 207 D CB 0.863 41.688 40.800 0.041 0.000 1.396 207 D HN -0.293 nan 8.370 nan 0.000 0.479 208 V N -0.045 119.875 119.914 0.009 0.000 2.255 208 V HA -0.224 3.896 4.120 0.000 0.000 0.247 208 V C 1.933 177.997 176.094 -0.050 0.000 1.051 208 V CA 2.632 64.914 62.300 -0.030 0.000 1.018 208 V CB -0.857 30.955 31.823 -0.018 0.000 0.641 208 V HN 0.822 nan 8.190 nan 0.000 0.445 209 D N -0.184 120.231 120.400 0.025 0.000 2.123 209 D HA -0.244 4.396 4.640 0.000 0.000 0.196 209 D C 1.845 178.182 176.300 0.061 0.000 0.992 209 D CA 1.727 55.789 54.000 0.104 0.000 0.833 209 D CB -0.199 40.681 40.800 0.134 0.000 0.954 209 D HN 0.569 nan 8.370 nan 0.000 0.455 210 D N -1.144 119.271 120.400 0.024 0.000 2.149 210 D HA -0.167 4.473 4.640 0.000 0.000 0.201 210 D C 1.945 178.202 176.300 -0.072 0.000 0.972 210 D CA 0.871 54.873 54.000 0.004 0.000 0.835 210 D CB -0.131 40.683 40.800 0.023 0.000 0.966 210 D HN 0.069 nan 8.370 nan 0.000 0.476 211 Q N 0.184 119.930 119.800 -0.090 0.000 2.030 211 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 211 Q C 2.148 177.916 176.000 -0.387 0.000 0.986 211 Q CA 1.547 57.251 55.803 -0.165 0.000 0.843 211 Q CB -0.489 28.182 28.738 -0.113 0.000 0.904 211 Q HN 0.429 nan 8.270 nan 0.000 0.420 212 L N 0.007 120.922 121.223 -0.514 0.000 2.042 212 L HA -0.235 4.105 4.340 0.000 0.000 0.210 212 L C 2.410 178.714 176.870 -0.944 0.000 1.076 212 L CA 1.646 55.894 54.840 -0.986 0.000 0.749 212 L CB -0.435 40.911 42.059 -1.189 0.000 0.893 212 L HN 0.204 nan 8.230 nan 0.000 0.432 213 K N -0.189 119.997 120.400 -0.357 0.000 2.032 213 K HA -0.197 4.123 4.320 0.000 0.000 0.209 213 K C 2.249 178.708 176.600 -0.235 0.000 1.048 213 K CA 1.500 57.736 56.287 -0.085 0.000 0.927 213 K CB -0.185 32.359 32.500 0.074 0.000 0.712 213 K HN 0.289 nan 8.250 nan 0.000 0.441 214 R N 0.491 120.851 120.500 -0.234 0.000 2.092 214 R HA -0.029 4.311 4.340 0.000 0.000 0.231 214 R C 2.354 178.552 176.300 -0.171 0.000 1.119 214 R CA 1.077 57.091 56.100 -0.144 0.000 0.970 214 R CB -0.293 29.984 30.300 -0.039 0.000 0.864 214 R HN 0.188 nan 8.270 nan 0.000 0.440 215 I N 0.001 120.267 120.570 -0.507 0.000 2.202 215 I HA -0.252 3.918 4.170 0.000 0.000 0.242 215 I C 1.636 177.699 176.117 -0.090 0.000 1.091 215 I CA 1.195 62.084 61.300 -0.685 0.000 1.368 215 I CB -0.155 37.339 38.000 -0.843 0.000 1.058 215 I HN 0.035 nan 8.210 nan 0.000 0.410 216 F N 0.847 120.738 119.950 -0.099 0.000 2.259 216 F HA -0.019 4.508 4.527 0.000 0.000 0.298 216 F C 2.561 178.390 175.800 0.048 0.000 1.088 216 F CA 0.760 58.803 58.000 0.072 0.000 1.358 216 F CB -1.075 38.076 39.000 0.250 0.000 1.040 216 F HN -0.050 nan 8.300 nan 0.000 0.505 217 R N -0.200 120.273 120.500 -0.046 0.000 2.105 217 R HA -0.185 4.155 4.340 0.000 0.000 0.239 217 R C 2.116 178.424 176.300 0.013 0.000 1.135 217 R CA 1.295 57.267 56.100 -0.214 0.000 0.967 217 R CB -0.722 29.374 30.300 -0.341 0.000 0.861 217 R HN 0.258 nan 8.270 nan 0.000 0.442 218 L N -0.141 121.142 121.223 0.100 0.000 2.102 218 L HA -0.036 4.304 4.340 0.000 0.000 0.202 218 L C 1.658 178.617 176.870 0.148 0.000 1.076 218 L CA 1.477 56.398 54.840 0.135 0.000 0.761 218 L CB -0.063 42.147 42.059 0.251 0.000 0.921 218 L HN 0.038 nan 8.230 nan 0.000 0.444 219 L N -0.307 121.038 121.223 0.203 0.000 2.477 219 L HA 0.451 4.791 4.340 0.000 0.000 0.220 219 L C 0.845 177.821 176.870 0.177 0.000 1.106 219 L CA 0.726 55.684 54.840 0.196 0.000 0.851 219 L CB -0.959 41.255 42.059 0.258 0.000 0.994 219 L HN 0.359 nan 8.230 nan 0.000 0.462 220 G N -0.531 108.395 108.800 0.210 0.000 2.785 220 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 220 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 220 G C -0.140 174.840 174.900 0.132 0.000 1.155 220 G CA -0.495 44.718 45.100 0.188 0.000 0.760 220 G HN -0.023 nan 8.290 nan 0.000 0.624 221 T N 4.570 119.166 114.554 0.070 0.000 2.834 221 T HA 0.457 4.807 4.350 0.000 0.000 0.298 221 T C -1.774 172.796 174.700 -0.215 0.000 0.966 221 T CA -0.038 61.902 62.100 -0.266 0.000 1.141 221 T CB 0.951 69.738 68.868 -0.135 0.000 0.905 221 T HN 0.524 nan 8.240 nan 0.000 0.535 222 P HA 0.158 nan 4.420 nan 0.000 0.267 222 P C 0.248 177.550 177.300 0.005 0.000 1.205 222 P CA -0.351 62.744 63.100 -0.008 0.000 0.765 222 P CB 0.145 31.983 31.700 0.229 0.000 0.828 223 T N -0.540 114.033 114.554 0.032 0.000 2.849 223 T HA 0.091 4.442 4.350 0.000 0.000 0.284 223 T C 1.395 176.104 174.700 0.015 0.000 1.004 223 T CA -0.700 61.408 62.100 0.012 0.000 1.021 223 T CB 0.717 69.594 68.868 0.015 0.000 1.013 223 T HN 0.475 nan 8.240 nan 0.000 0.527 224 E N 0.980 121.161 120.200 -0.031 0.000 2.333 224 E HA -0.219 4.131 4.350 0.000 0.000 0.198 224 E C 1.209 177.810 176.600 0.002 0.000 1.007 224 E CA 1.110 57.479 56.400 -0.053 0.000 0.845 224 E CB -0.363 29.281 29.700 -0.093 0.000 0.766 224 E HN 0.890 nan 8.360 nan 0.000 0.507 225 E N 1.615 121.826 120.200 0.018 0.000 2.015 225 E HA -0.211 4.139 4.350 0.000 0.000 0.191 225 E C 2.294 178.930 176.600 0.060 0.000 0.991 225 E CA 1.511 57.929 56.400 0.031 0.000 0.802 225 E CB -0.307 29.408 29.700 0.025 0.000 0.759 225 E HN 0.502 nan 8.360 nan 0.000 0.447 226 Q N -0.423 119.427 119.800 0.083 0.000 2.389 226 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 226 Q C 0.461 176.579 176.000 0.198 0.000 0.944 226 Q CA 0.557 56.424 55.803 0.107 0.000 0.908 226 Q CB 0.153 28.944 28.738 0.089 0.000 1.002 226 Q HN 0.299 nan 8.270 nan 0.000 0.493 227 W N 2.877 124.158 121.300 -0.031 0.000 1.949 227 W HA 0.393 5.053 4.660 0.000 0.000 0.299 227 W C -2.649 173.823 176.519 -0.079 0.000 0.959 227 W CA -2.855 54.466 57.345 -0.040 0.000 1.665 227 W CB 1.358 30.802 29.460 -0.028 0.000 1.829 227 W HN -0.052 nan 8.180 nan 0.000 0.375 228 P HA -0.147 nan 4.420 nan 0.000 0.225 228 P C 1.404 178.618 177.300 -0.144 0.000 1.148 228 P CA 1.802 64.879 63.100 -0.039 0.000 0.779 228 P CB 0.035 31.737 31.700 0.004 0.000 0.780 229 S N -0.643 115.001 115.700 -0.093 0.000 2.548 229 S HA -0.021 4.449 4.470 0.000 0.000 0.215 229 S C 1.994 176.289 174.600 -0.508 0.000 0.976 229 S CA 0.193 58.286 58.200 -0.178 0.000 0.908 229 S CB -1.199 62.022 63.200 0.033 0.000 0.781 229 S HN 0.124 nan 8.310 nan 0.000 0.519 230 M N 2.723 121.643 119.600 -1.133 0.000 2.116 230 M HA -0.168 4.312 4.480 0.000 0.000 0.255 230 M C 2.095 177.643 176.300 -1.253 0.000 1.075 230 M CA 2.504 56.880 55.300 -1.540 0.000 1.087 230 M CB -2.037 29.311 32.600 -2.085 0.000 1.340 230 M HN 0.404 nan 8.290 nan 0.000 0.402 231 T N -1.405 112.468 114.554 -1.135 0.000 3.051 231 T HA 0.008 4.358 4.350 0.000 0.000 0.269 231 T C 1.350 175.757 174.700 -0.487 0.000 1.127 231 T CA 0.917 62.393 62.100 -1.040 0.000 1.107 231 T CB -0.417 68.061 68.868 -0.650 0.000 0.898 231 T HN 0.573 nan 8.240 nan 0.000 0.517 232 K N 1.092 121.268 120.400 -0.373 0.000 2.404 232 K HA 0.335 4.655 4.320 0.000 0.000 0.194 232 K C 0.549 177.070 176.600 -0.132 0.000 1.023 232 K CA -0.197 55.975 56.287 -0.192 0.000 1.094 232 K CB -0.161 32.262 32.500 -0.130 0.000 0.841 232 K HN 0.414 nan 8.250 nan 0.000 0.523 233 L N 2.074 123.196 121.223 -0.168 0.000 2.439 233 L HA 0.097 4.437 4.340 0.000 0.000 0.269 233 L C -1.221 175.657 176.870 0.013 0.000 1.179 233 L CA -1.642 53.171 54.840 -0.044 0.000 0.828 233 L CB 0.361 42.410 42.059 -0.017 0.000 1.106 233 L HN -0.151 nan 8.230 nan 0.000 0.467 234 P HA -0.133 nan 4.420 nan 0.000 0.216 234 P C 0.113 177.455 177.300 0.070 0.000 1.150 234 P CA 1.236 64.369 63.100 0.054 0.000 0.837 234 P CB 0.210 31.948 31.700 0.063 0.000 0.786 235 D N -2.759 117.713 120.400 0.119 0.000 2.501 235 D HA 0.043 4.683 4.640 0.000 0.000 0.226 235 D C -0.002 176.371 176.300 0.121 0.000 1.198 235 D CA -0.463 53.618 54.000 0.135 0.000 0.830 235 D CB -0.598 40.312 40.800 0.184 0.000 1.014 235 D HN 0.227 nan 8.370 nan 0.000 0.496 236 Y N 2.694 122.888 120.300 -0.175 0.000 2.721 236 Y HA -0.009 4.541 4.550 0.000 0.000 0.329 236 Y C -0.022 175.731 175.900 -0.245 0.000 1.211 236 Y CA 0.218 57.984 58.100 -0.558 0.000 1.512 236 Y CB 0.255 38.338 38.460 -0.629 0.000 1.249 236 Y HN -0.198 nan 8.280 nan 0.000 0.549 237 K N 6.436 126.166 120.400 -1.116 0.000 2.477 237 K HA 0.499 4.820 4.320 0.000 0.000 0.255 237 K C -3.067 172.964 176.600 -0.948 0.000 0.952 237 K CA -2.236 53.539 56.287 -0.854 0.000 0.826 237 K CB 1.319 33.645 32.500 -0.291 0.000 1.331 237 K HN 0.271 nan 8.250 nan 0.000 0.437 238 P HA 0.051 nan 4.420 nan 0.000 0.271 238 P C -1.224 176.045 177.300 -0.051 0.000 1.220 238 P CA 0.009 63.011 63.100 -0.162 0.000 0.768 238 P CB 0.189 31.840 31.700 -0.081 0.000 0.848 239 Y N 3.322 123.640 120.300 0.029 0.000 2.496 239 Y HA 0.410 4.961 4.550 0.000 0.000 0.331 239 Y C -1.535 174.338 175.900 -0.044 0.000 1.140 239 Y CA -2.163 55.996 58.100 0.099 0.000 1.166 239 Y CB -0.028 38.664 38.460 0.387 0.000 1.249 239 Y HN 0.366 nan 8.280 nan 0.000 0.479 240 P HA -0.000 nan 4.420 nan 0.000 0.264 240 P C -0.566 176.448 177.300 -0.476 0.000 1.179 240 P CA 0.330 63.231 63.100 -0.330 0.000 0.763 240 P CB 0.398 31.787 31.700 -0.519 0.000 0.806 241 M N 3.222 122.622 119.600 -0.335 0.000 2.974 241 M HA 0.137 4.617 4.480 0.000 0.000 0.301 241 M C -0.522 175.669 176.300 -0.182 0.000 1.409 241 M CA 0.031 55.210 55.300 -0.202 0.000 1.515 241 M CB -1.148 31.398 32.600 -0.090 0.000 1.163 241 M HN 0.338 nan 8.290 nan 0.000 0.520 242 Y N 2.950 123.309 120.300 0.098 0.000 2.402 242 Y HA 0.191 4.742 4.550 0.000 0.000 0.333 242 Y C -1.586 174.358 175.900 0.074 0.000 1.076 242 Y CA -2.059 56.100 58.100 0.099 0.000 1.299 242 Y CB -0.098 38.451 38.460 0.148 0.000 1.197 242 Y HN 0.479 nan 8.280 nan 0.000 0.517 243 P HA -0.114 nan 4.420 nan 0.000 0.261 243 P C 0.199 177.576 177.300 0.129 0.000 1.173 243 P CA 0.495 63.674 63.100 0.132 0.000 0.760 243 P CB 0.855 32.620 31.700 0.109 0.000 0.783 244 A N 3.455 126.332 122.820 0.095 0.000 2.032 244 A HA -0.153 4.167 4.320 0.000 0.000 0.221 244 A C 1.398 179.031 177.584 0.080 0.000 1.165 244 A CA 2.171 54.260 52.037 0.088 0.000 0.645 244 A CB -1.278 17.761 19.000 0.065 0.000 0.807 244 A HN 0.598 nan 8.150 nan 0.000 0.453 245 T N -2.641 111.953 114.554 0.067 0.000 3.260 245 T HA 0.263 4.613 4.350 0.000 0.000 0.254 245 T C 0.086 174.808 174.700 0.036 0.000 0.951 245 T CA 0.105 62.233 62.100 0.046 0.000 0.918 245 T CB -0.462 68.427 68.868 0.036 0.000 1.098 245 T HN 0.096 nan 8.240 nan 0.000 0.563 246 T N 3.190 117.769 114.554 0.042 0.000 3.842 246 T HA 0.197 4.547 4.350 0.000 0.000 0.267 246 T C 0.557 175.259 174.700 0.003 0.000 1.173 246 T CA -0.062 62.050 62.100 0.021 0.000 1.142 246 T CB -0.432 68.450 68.868 0.022 0.000 1.191 246 T HN 0.411 nan 8.240 nan 0.000 0.895 247 S N 2.474 118.172 115.700 -0.003 0.000 2.571 247 S HA 0.012 4.482 4.470 0.000 0.000 0.298 247 S C 1.246 175.824 174.600 -0.038 0.000 1.280 247 S CA -0.261 57.930 58.200 -0.015 0.000 1.052 247 S CB 0.201 63.393 63.200 -0.014 0.000 0.799 247 S HN 0.567 nan 8.310 nan 0.000 0.501 248 L N 4.041 125.233 121.223 -0.052 0.000 2.715 248 L HA 0.063 4.403 4.340 0.000 0.000 0.238 248 L C 0.956 177.765 176.870 -0.102 0.000 1.212 248 L CA 0.020 54.808 54.840 -0.087 0.000 1.017 248 L CB -0.449 41.547 42.059 -0.106 0.000 1.269 248 L HN 0.553 nan 8.230 nan 0.000 0.452 249 V N -0.917 118.950 119.914 -0.079 0.000 2.992 249 V HA -0.134 3.986 4.120 0.000 0.000 0.250 249 V C 2.012 178.053 176.094 -0.089 0.000 1.090 249 V CA 1.474 63.726 62.300 -0.080 0.000 1.101 249 V CB -0.502 31.288 31.823 -0.056 0.000 0.743 249 V HN 0.722 nan 8.190 nan 0.000 0.468 250 N N 1.797 120.445 118.700 -0.087 0.000 2.376 250 N HA -0.098 4.642 4.740 0.000 0.000 0.177 250 N C 1.687 177.125 175.510 -0.121 0.000 1.024 250 N CA 1.231 54.226 53.050 -0.092 0.000 0.893 250 N CB -0.127 38.314 38.487 -0.076 0.000 0.980 250 N HN 0.484 nan 8.380 nan 0.000 0.439 251 V N -0.728 119.099 119.914 -0.145 0.000 2.951 251 V HA 0.114 4.234 4.120 0.000 0.000 0.255 251 V C 0.980 176.944 176.094 -0.216 0.000 1.088 251 V CA 0.190 62.376 62.300 -0.189 0.000 1.109 251 V CB -0.330 31.361 31.823 -0.220 0.000 0.724 251 V HN 0.269 nan 8.190 nan 0.000 0.471 252 V N -3.687 116.103 119.914 -0.207 0.000 2.467 252 V HA 0.553 4.673 4.120 0.000 0.000 0.260 252 V C -2.037 173.953 176.094 -0.173 0.000 0.963 252 V CA -1.354 60.807 62.300 -0.232 0.000 0.856 252 V CB 0.600 32.220 31.823 -0.339 0.000 1.087 252 V HN 0.168 nan 8.190 nan 0.000 0.467 253 P HA 0.017 nan 4.420 nan 0.000 0.230 253 P C 1.282 178.535 177.300 -0.078 0.000 1.158 253 P CA 1.006 64.049 63.100 -0.096 0.000 0.769 253 P CB 0.290 31.940 31.700 -0.084 0.000 0.807 254 K N -1.463 118.886 120.400 -0.086 0.000 2.459 254 K HA 0.060 4.380 4.320 0.000 0.000 0.193 254 K C 0.103 176.686 176.600 -0.027 0.000 1.030 254 K CA 0.183 56.442 56.287 -0.047 0.000 1.026 254 K CB -0.010 32.469 32.500 -0.034 0.000 0.809 254 K HN 0.021 nan 8.250 nan 0.000 0.504 255 L N 1.357 122.539 121.223 -0.068 0.000 2.309 255 L HA 0.235 4.575 4.340 0.000 0.000 0.282 255 L C 0.131 176.987 176.870 -0.023 0.000 1.036 255 L CA -0.592 54.221 54.840 -0.044 0.000 0.806 255 L CB 1.313 43.274 42.059 -0.163 0.000 1.220 255 L HN 0.233 nan 8.230 nan 0.000 0.429 256 N N 1.650 120.368 118.700 0.031 0.000 2.290 256 N HA 0.248 4.988 4.740 0.000 0.000 0.269 256 N C 0.960 176.483 175.510 0.022 0.000 1.295 256 N CA -0.032 53.037 53.050 0.033 0.000 0.932 256 N CB 0.520 39.046 38.487 0.065 0.000 1.128 256 N HN 0.569 nan 8.380 nan 0.000 0.532 257 A N -0.481 122.358 122.820 0.032 0.000 1.902 257 A HA -0.197 4.123 4.320 0.000 0.000 0.217 257 A C 2.340 179.961 177.584 0.062 0.000 1.181 257 A CA 2.227 54.283 52.037 0.032 0.000 0.623 257 A CB -1.545 17.476 19.000 0.035 0.000 0.818 257 A HN 0.866 nan 8.150 nan 0.000 0.443 258 T N -1.992 112.630 114.554 0.113 0.000 2.951 258 T HA 0.105 4.455 4.350 0.000 0.000 0.268 258 T C 1.787 176.590 174.700 0.172 0.000 1.073 258 T CA 1.743 63.969 62.100 0.211 0.000 1.134 258 T CB -0.447 68.562 68.868 0.236 0.000 0.884 258 T HN 0.365 nan 8.240 nan 0.000 0.479 259 G N 0.924 109.780 108.800 0.094 0.000 2.394 259 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 259 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 259 G C 1.902 176.673 174.900 -0.215 0.000 1.165 259 G CA 0.202 45.219 45.100 -0.138 0.000 0.784 259 G HN 0.482 nan 8.290 nan 0.000 0.535 260 R N 0.025 120.442 120.500 -0.138 0.000 2.096 260 R HA -0.047 4.293 4.340 0.000 0.000 0.235 260 R C 2.243 178.477 176.300 -0.111 0.000 1.127 260 R CA 1.429 57.435 56.100 -0.156 0.000 0.968 260 R CB -0.302 29.936 30.300 -0.104 0.000 0.861 260 R HN 0.447 nan 8.270 nan 0.000 0.440 261 D N 0.443 120.815 120.400 -0.046 0.000 2.092 261 D HA -0.197 4.443 4.640 0.000 0.000 0.193 261 D C 1.820 178.082 176.300 -0.065 0.000 0.994 261 D CA 0.968 54.976 54.000 0.013 0.000 0.828 261 D CB 0.019 40.907 40.800 0.147 0.000 0.963 261 D HN 0.063 nan 8.370 nan 0.000 0.450 262 L N -0.003 121.033 121.223 -0.311 0.000 2.042 262 L HA -0.067 4.273 4.340 0.000 0.000 0.210 262 L C 2.093 178.893 176.870 -0.117 0.000 1.076 262 L CA 1.370 55.936 54.840 -0.456 0.000 0.749 262 L CB -0.853 40.658 42.059 -0.914 0.000 0.893 262 L HN 0.235 nan 8.230 nan 0.000 0.432 263 L N -0.213 120.976 121.223 -0.057 0.000 2.013 263 L HA -0.284 4.056 4.340 0.000 0.000 0.212 263 L C 2.515 179.339 176.870 -0.076 0.000 1.073 263 L CA 2.004 56.802 54.840 -0.070 0.000 0.753 263 L CB -0.847 41.021 42.059 -0.319 0.000 0.890 263 L HN 0.478 nan 8.230 nan 0.000 0.432 264 Q N -0.960 118.798 119.800 -0.070 0.000 2.170 264 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 264 Q C 1.789 177.790 176.000 0.003 0.000 0.976 264 Q CA 1.412 57.197 55.803 -0.031 0.000 0.858 264 Q CB -0.113 28.617 28.738 -0.013 0.000 0.907 264 Q HN 0.611 nan 8.270 nan 0.000 0.433 265 N N -0.199 118.506 118.700 0.008 0.000 2.446 265 N HA -0.010 4.730 4.740 0.000 0.000 0.179 265 N C 1.505 177.039 175.510 0.041 0.000 1.054 265 N CA 0.645 53.718 53.050 0.037 0.000 0.905 265 N CB 0.310 38.834 38.487 0.062 0.000 0.973 265 N HN 0.249 nan 8.380 nan 0.000 0.448 266 L N 0.265 121.499 121.223 0.019 0.000 2.168 266 L HA 0.119 4.459 4.340 0.000 0.000 0.203 266 L C 1.073 177.938 176.870 -0.007 0.000 1.078 266 L CA 0.508 55.360 54.840 0.020 0.000 0.780 266 L CB -0.017 42.048 42.059 0.010 0.000 0.939 266 L HN -0.019 nan 8.230 nan 0.000 0.451 267 L N 1.516 122.686 121.223 -0.087 0.000 2.727 267 L HA 0.130 4.470 4.340 0.000 0.000 0.237 267 L C -0.146 176.816 176.870 0.154 0.000 1.370 267 L CA -0.080 54.642 54.840 -0.195 0.000 1.248 267 L CB -0.441 41.435 42.059 -0.305 0.000 1.556 267 L HN 0.047 nan 8.230 nan 0.000 0.420 268 K N -0.324 120.226 120.400 0.249 0.000 2.183 268 K HA 0.203 4.523 4.320 0.000 0.000 0.274 268 K C 0.760 177.462 176.600 0.170 0.000 1.009 268 K CA -0.300 56.095 56.287 0.180 0.000 0.888 268 K CB 2.087 34.622 32.500 0.058 0.000 1.078 268 K HN 0.250 nan 8.250 nan 0.000 0.459 269 C N 1.560 120.871 119.300 0.018 0.000 2.432 269 C HA -0.114 4.346 4.460 0.000 0.000 0.277 269 C C 1.449 175.845 174.990 -0.991 0.000 1.249 269 C CA 0.336 59.150 59.018 -0.339 0.000 1.725 269 C CB -0.785 26.900 27.740 -0.091 0.000 2.028 269 C HN 0.814 nan 8.230 nan 0.000 0.477 270 N N 1.705 119.813 118.700 -0.987 0.000 2.427 270 N HA 0.024 4.764 4.740 0.000 0.000 0.269 270 N C -1.565 173.611 175.510 -0.557 0.000 1.235 270 N CA -0.938 51.377 53.050 -1.224 0.000 0.934 270 N CB 0.999 39.064 38.487 -0.704 0.000 1.121 270 N HN 0.224 nan 8.380 nan 0.000 0.480 271 P HA -0.155 nan 4.420 nan 0.000 0.218 271 P C 1.292 178.537 177.300 -0.091 0.000 1.148 271 P CA 0.754 63.753 63.100 -0.168 0.000 0.822 271 P CB 0.224 31.878 31.700 -0.076 0.000 0.784 272 V N -0.138 119.719 119.914 -0.096 0.000 2.594 272 V HA -0.206 3.914 4.120 0.000 0.000 0.253 272 V C 2.309 178.387 176.094 -0.028 0.000 1.069 272 V CA 1.787 64.065 62.300 -0.037 0.000 1.082 272 V CB -1.234 30.583 31.823 -0.010 0.000 0.680 272 V HN 0.204 nan 8.190 nan 0.000 0.469 273 Q N -0.877 118.892 119.800 -0.053 0.000 2.360 273 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 273 Q C 0.606 176.613 176.000 0.011 0.000 0.915 273 Q CA -0.116 55.676 55.803 -0.019 0.000 0.943 273 Q CB 0.280 28.998 28.738 -0.032 0.000 1.064 273 Q HN 0.585 nan 8.270 nan 0.000 0.511 274 R N 1.079 121.589 120.500 0.016 0.000 2.370 274 R HA 0.168 4.508 4.340 0.000 0.000 0.309 274 R C -0.095 176.238 176.300 0.055 0.000 1.059 274 R CA -0.217 55.915 56.100 0.054 0.000 0.981 274 R CB 0.534 30.885 30.300 0.086 0.000 0.972 274 R HN 0.177 nan 8.270 nan 0.000 0.437 275 I N 2.683 123.293 120.570 0.066 0.000 2.845 275 I HA -0.161 4.009 4.170 0.000 0.000 0.296 275 I C 0.763 176.927 176.117 0.079 0.000 1.216 275 I CA 0.661 62.007 61.300 0.076 0.000 1.438 275 I CB 0.590 38.645 38.000 0.092 0.000 1.342 275 I HN 0.777 nan 8.210 nan 0.000 0.577 276 S N 5.827 121.574 115.700 0.079 0.000 2.608 276 S HA 0.317 4.787 4.470 0.000 0.000 0.261 276 S C 1.187 175.845 174.600 0.097 0.000 1.314 276 S CA -0.210 58.046 58.200 0.093 0.000 0.992 276 S CB 1.519 64.770 63.200 0.085 0.000 0.935 276 S HN 0.812 nan 8.310 nan 0.000 0.564 277 A N 0.546 123.435 122.820 0.116 0.000 1.908 277 A HA -0.138 4.182 4.320 0.000 0.000 0.218 277 A C 2.179 179.771 177.584 0.014 0.000 1.181 277 A CA 1.771 53.835 52.037 0.044 0.000 0.627 277 A CB -1.188 17.811 19.000 -0.001 0.000 0.818 277 A HN 0.997 nan 8.150 nan 0.000 0.445 278 E N -0.503 119.718 120.200 0.035 0.000 2.051 278 E HA -0.260 4.090 4.350 0.000 0.000 0.192 278 E C 2.034 178.665 176.600 0.051 0.000 0.991 278 E CA 1.532 57.946 56.400 0.024 0.000 0.799 278 E CB -0.144 29.579 29.700 0.038 0.000 0.748 278 E HN 0.710 nan 8.360 nan 0.000 0.449 279 E N 0.005 120.250 120.200 0.074 0.000 2.153 279 E HA -0.154 4.196 4.350 0.000 0.000 0.194 279 E C 1.720 178.412 176.600 0.153 0.000 0.988 279 E CA 1.196 57.657 56.400 0.100 0.000 0.811 279 E CB -0.120 29.637 29.700 0.096 0.000 0.746 279 E HN 0.326 nan 8.360 nan 0.000 0.466 280 A N 0.402 123.313 122.820 0.151 0.000 1.930 280 A HA -0.088 4.232 4.320 0.000 0.000 0.217 280 A C 2.136 179.935 177.584 0.358 0.000 1.175 280 A CA 0.983 53.156 52.037 0.228 0.000 0.627 280 A CB -0.589 18.498 19.000 0.145 0.000 0.815 280 A HN 0.333 nan 8.150 nan 0.000 0.443 281 L N -0.655 120.663 121.223 0.157 0.000 2.261 281 L HA -0.224 4.116 4.340 0.000 0.000 0.216 281 L C 2.434 179.463 176.870 0.265 0.000 1.114 281 L CA 1.216 56.078 54.840 0.036 0.000 0.777 281 L CB -0.339 41.586 42.059 -0.223 0.000 0.910 281 L HN 0.507 nan 8.230 nan 0.000 0.440 282 Q N -1.850 118.095 119.800 0.242 0.000 2.360 282 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 282 Q C 0.547 176.700 176.000 0.256 0.000 0.915 282 Q CA -0.180 55.752 55.803 0.214 0.000 0.943 282 Q CB 0.138 28.953 28.738 0.128 0.000 1.064 282 Q HN 0.424 nan 8.270 nan 0.000 0.511 283 H N 1.634 120.871 119.070 0.279 0.000 2.948 283 H HA -0.019 4.537 4.556 0.000 0.000 0.351 283 H C -1.747 173.706 175.328 0.208 0.000 1.079 283 H CA -1.023 55.155 56.048 0.218 0.000 1.407 283 H CB 1.205 31.088 29.762 0.201 0.000 1.373 283 H HN -0.107 nan 8.280 nan 0.000 0.605 284 P HA -0.211 nan 4.420 nan 0.000 0.217 284 P C 1.197 178.612 177.300 0.192 0.000 1.148 284 P CA 1.281 64.389 63.100 0.014 0.000 0.828 284 P CB -0.293 31.342 31.700 -0.108 0.000 0.783 285 Y N -0.508 119.971 120.300 0.298 0.000 2.219 285 Y HA -0.221 4.329 4.550 0.000 0.000 0.283 285 Y C 1.192 176.955 175.900 -0.227 0.000 1.191 285 Y CA 1.532 59.613 58.100 -0.033 0.000 1.199 285 Y CB -0.886 37.397 38.460 -0.295 0.000 0.972 285 Y HN -0.103 nan 8.280 nan 0.000 0.527 286 F N -0.552 119.462 119.950 0.107 0.000 2.647 286 F HA 0.275 4.802 4.527 -0.000 0.000 0.300 286 F C 1.232 177.017 175.800 -0.025 0.000 1.106 286 F CA -0.413 57.583 58.000 -0.006 0.000 1.313 286 F CB -0.434 38.714 39.000 0.245 0.000 1.007 286 F HN -0.237 nan 8.300 nan 0.000 0.536 287 S N 0.245 116.008 115.700 0.105 0.000 2.633 287 S HA 0.601 5.071 4.470 0.000 0.000 0.257 287 S C 0.375 174.982 174.600 0.010 0.000 1.265 287 S CA 0.405 58.644 58.200 0.065 0.000 0.980 287 S CB 0.612 63.838 63.200 0.044 0.000 1.017 287 S HN 0.485 nan 8.310 nan 0.000 0.577 288 D N 0.000 120.403 120.400 0.005 0.000 6.856 288 D HA 0.000 4.640 4.640 0.000 0.000 0.175 288 D CA 0.000 nan 54.000 nan 0.000 0.868 288 D CB 0.000 nan 40.800 nan 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683