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 2ayq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKLAVLPG DGIGPEVMDA AIRVLKTVLD NDGHEAVFEN ALIGGAAIDE DATA SEQUENCE AGTPLPEETL DICRRSDAIL LGAVGGPKWD HNPASLRPEK GLLGLRKEMG DATA SEQUENCE LFANLRPVKA YATLLNASPL KRERVENVDL VIVRELTGGL YFGRPSERRG DATA SEQUENCE PGENEVVDTL AYTREEIERI IEKAFQLAQI RRKKLASVDK ANVLESSRMW DATA SEQUENCE REIAEETAKK YPDVELSHML VDSTSMQLIA NPGQFDVIVT ENMFGDILSD DATA SEQUENCE EASVITGSLG MLPSASLRSD RFGMYEPVHG SAPDIAGQGK ANPLGTVLSA DATA SEQUENCE ALMLRYSFGL EKEAAAIEKA VDDVLQDGYC TGDLQVANGK VVSTIELTDR DATA SEQUENCE LIEKLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.101 176.300 -0.332 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.353 0.000 1.302 2 K N 1.677 121.960 120.400 -0.195 0.000 2.156 2 K HA 0.999 5.319 4.320 0.000 0.000 0.250 2 K C -0.854 175.652 176.600 -0.158 0.000 0.955 2 K CA -0.262 55.930 56.287 -0.158 0.000 0.855 2 K CB 1.726 34.167 32.500 -0.099 0.000 1.101 2 K HN 1.012 nan 8.250 nan 0.000 0.434 3 M N -0.402 119.074 119.600 -0.207 0.000 2.234 3 M HA 0.561 5.041 4.480 0.000 0.000 0.267 3 M C -0.389 175.812 176.300 -0.164 0.000 1.022 3 M CA -0.981 54.195 55.300 -0.207 0.000 0.993 3 M CB 1.262 33.435 32.600 -0.713 0.000 1.836 3 M HN 0.550 nan 8.290 nan 0.000 0.479 4 K N 4.317 124.707 120.400 -0.016 0.000 2.258 4 K HA 0.835 5.155 4.320 0.000 0.000 0.284 4 K C -1.266 175.363 176.600 0.048 0.000 1.051 4 K CA -0.254 56.020 56.287 -0.021 0.000 0.923 4 K CB 0.580 33.096 32.500 0.028 0.000 1.046 4 K HN 0.798 nan 8.250 nan 0.000 0.474 5 L N 1.574 122.788 121.223 -0.015 0.000 2.385 5 L HA 0.655 4.995 4.340 0.000 0.000 0.273 5 L C 0.329 177.284 176.870 0.141 0.000 0.990 5 L CA -1.413 53.482 54.840 0.090 0.000 0.821 5 L CB 2.218 44.306 42.059 0.049 0.000 1.279 5 L HN 0.774 nan 8.230 nan 0.000 0.412 6 A N 3.153 126.075 122.820 0.171 0.000 2.366 6 A HA 0.625 4.945 4.320 0.000 0.000 0.272 6 A C -0.281 177.402 177.584 0.165 0.000 1.135 6 A CA -0.299 51.831 52.037 0.156 0.000 0.804 6 A CB 0.734 19.828 19.000 0.156 0.000 1.064 6 A HN 0.449 nan 8.150 nan 0.000 0.499 7 V N 4.420 124.426 119.914 0.153 0.000 2.326 7 V HA 0.264 4.384 4.120 0.000 0.000 0.281 7 V C -0.900 175.243 176.094 0.083 0.000 1.015 7 V CA -0.155 62.225 62.300 0.134 0.000 0.823 7 V CB 0.949 32.860 31.823 0.147 0.000 1.009 7 V HN 0.688 nan 8.190 nan 0.000 0.436 8 L N 8.964 130.227 121.223 0.067 0.000 2.426 8 L HA 0.407 4.747 4.340 0.000 0.000 0.255 8 L C -0.990 175.895 176.870 0.025 0.000 1.080 8 L CA -1.428 53.436 54.840 0.039 0.000 0.960 8 L CB 1.213 43.292 42.059 0.034 0.000 1.326 8 L HN 0.349 nan 8.230 nan 0.000 0.441 9 P HA -0.136 nan 4.420 nan 0.000 0.220 9 P C 0.955 178.262 177.300 0.013 0.000 1.144 9 P CA 1.370 64.481 63.100 0.017 0.000 0.800 9 P CB 0.580 32.289 31.700 0.014 0.000 0.772 10 G N 1.410 110.209 108.800 -0.001 0.000 2.547 10 G HA2 -0.217 3.743 3.960 0.000 0.000 0.271 10 G HA3 -0.217 3.743 3.960 0.000 0.000 0.271 10 G C -0.833 174.064 174.900 -0.004 0.000 1.209 10 G CA 0.498 45.587 45.100 -0.018 0.000 0.959 10 G HN 0.573 nan 8.290 nan 0.000 0.563 11 D N -1.221 119.188 120.400 0.015 0.000 2.614 11 D HA 0.743 5.383 4.640 0.000 0.000 0.264 11 D C 0.917 177.281 176.300 0.106 0.000 1.092 11 D CA 0.684 54.727 54.000 0.072 0.000 1.071 11 D CB 0.902 41.760 40.800 0.096 0.000 1.443 11 D HN 2.139 nan 8.370 nan 0.000 0.528 12 G N 0.190 109.071 108.800 0.134 0.000 2.528 12 G HA2 -0.287 3.673 3.960 0.000 0.000 0.262 12 G HA3 -0.287 3.673 3.960 0.000 0.000 0.262 12 G C 0.972 175.922 174.900 0.083 0.000 1.200 12 G CA 0.309 45.476 45.100 0.111 0.000 0.951 12 G HN 1.334 nan 8.290 nan 0.000 0.566 13 I N 0.352 120.972 120.570 0.083 0.000 3.083 13 I HA 0.240 4.410 4.170 0.000 0.000 0.273 13 I C 2.288 178.460 176.117 0.093 0.000 1.297 13 I CA 1.625 62.968 61.300 0.071 0.000 1.452 13 I CB -1.047 36.985 38.000 0.053 0.000 1.078 13 I HN 0.800 nan 8.210 nan 0.000 0.484 14 G N 3.426 112.285 108.800 0.100 0.000 2.599 14 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 14 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 14 G C -0.076 174.858 174.900 0.057 0.000 1.193 14 G CA 1.466 46.615 45.100 0.082 0.000 0.778 14 G HN 0.445 nan 8.290 nan 0.000 0.589 15 P HA -0.038 nan 4.420 nan 0.000 0.220 15 P C 1.298 178.608 177.300 0.017 0.000 1.148 15 P CA 1.317 64.432 63.100 0.024 0.000 0.803 15 P CB 0.046 31.760 31.700 0.023 0.000 0.782 16 E N 0.155 120.370 120.200 0.025 0.000 2.028 16 E HA -0.104 4.246 4.350 0.000 0.000 0.191 16 E C 2.178 178.786 176.600 0.014 0.000 0.988 16 E CA 1.635 58.043 56.400 0.013 0.000 0.799 16 E CB -0.528 29.180 29.700 0.014 0.000 0.755 16 E HN 0.164 nan 8.360 nan 0.000 0.447 17 V N -0.663 119.276 119.914 0.041 0.000 2.427 17 V HA -0.196 3.924 4.120 0.000 0.000 0.248 17 V C 2.272 178.387 176.094 0.035 0.000 1.051 17 V CA 1.567 63.900 62.300 0.055 0.000 1.048 17 V CB -0.429 31.478 31.823 0.140 0.000 0.666 17 V HN 0.144 nan 8.190 nan 0.000 0.456 18 M N 1.871 121.488 119.600 0.029 0.000 2.202 18 M HA -0.108 4.372 4.480 0.000 0.000 0.262 18 M C 1.654 177.933 176.300 -0.034 0.000 1.063 18 M CA 2.268 57.571 55.300 0.005 0.000 1.097 18 M CB -0.968 31.636 32.600 0.007 0.000 1.382 18 M HN 0.630 nan 8.290 nan 0.000 0.413 19 D N -0.306 120.071 120.400 -0.038 0.000 2.078 19 D HA -0.126 4.514 4.640 0.000 0.000 0.193 19 D C 1.904 178.160 176.300 -0.073 0.000 0.990 19 D CA 2.094 56.053 54.000 -0.067 0.000 0.827 19 D CB -0.380 40.390 40.800 -0.050 0.000 0.975 19 D HN 0.386 nan 8.370 nan 0.000 0.451 20 A N 0.751 123.544 122.820 -0.045 0.000 1.903 20 A HA -0.119 4.201 4.320 0.000 0.000 0.219 20 A C 2.459 180.018 177.584 -0.042 0.000 1.191 20 A CA 3.076 55.089 52.037 -0.041 0.000 0.638 20 A CB -1.326 17.659 19.000 -0.024 0.000 0.823 20 A HN 0.386 nan 8.150 nan 0.000 0.451 21 A N -0.222 122.580 122.820 -0.030 0.000 1.908 21 A HA -0.128 4.192 4.320 0.000 0.000 0.218 21 A C 2.152 179.707 177.584 -0.048 0.000 1.181 21 A CA 1.661 53.686 52.037 -0.019 0.000 0.627 21 A CB -0.641 18.363 19.000 0.006 0.000 0.818 21 A HN 0.542 nan 8.150 nan 0.000 0.445 22 I N -1.001 119.496 120.570 -0.121 0.000 2.179 22 I HA -0.281 3.889 4.170 0.000 0.000 0.242 22 I C 2.821 178.821 176.117 -0.195 0.000 1.088 22 I CA 1.488 62.624 61.300 -0.273 0.000 1.357 22 I CB -0.420 37.304 38.000 -0.460 0.000 1.051 22 I HN 0.310 nan 8.210 nan 0.000 0.409 23 R N 0.378 120.797 120.500 -0.136 0.000 2.082 23 R HA -0.142 4.198 4.340 0.000 0.000 0.234 23 R C 2.327 178.598 176.300 -0.049 0.000 1.136 23 R CA 1.605 57.652 56.100 -0.088 0.000 0.935 23 R CB -0.836 29.422 30.300 -0.071 0.000 0.842 23 R HN 0.177 nan 8.270 nan 0.000 0.430 24 V N 1.918 121.807 119.914 -0.041 0.000 2.252 24 V HA -0.289 3.831 4.120 0.000 0.000 0.249 24 V C 2.471 178.557 176.094 -0.014 0.000 1.056 24 V CA 1.887 64.171 62.300 -0.027 0.000 1.022 24 V CB -0.585 31.224 31.823 -0.024 0.000 0.641 24 V HN 0.328 nan 8.190 nan 0.000 0.445 25 L N -0.098 121.127 121.223 0.003 0.000 2.021 25 L HA -0.313 4.027 4.340 0.000 0.000 0.215 25 L C 2.861 179.767 176.870 0.060 0.000 1.074 25 L CA 2.392 57.258 54.840 0.042 0.000 0.760 25 L CB -0.484 41.652 42.059 0.127 0.000 0.889 25 L HN 0.315 nan 8.230 nan 0.000 0.433 26 K N -0.794 119.651 120.400 0.075 0.000 2.057 26 K HA -0.139 4.181 4.320 0.000 0.000 0.206 26 K C 2.030 178.644 176.600 0.023 0.000 1.050 26 K CA 1.702 58.039 56.287 0.084 0.000 0.935 26 K CB -0.664 31.880 32.500 0.073 0.000 0.715 26 K HN 0.551 nan 8.250 nan 0.000 0.439 27 T N 0.638 115.192 114.554 -0.000 0.000 2.720 27 T HA -0.140 4.210 4.350 0.000 0.000 0.268 27 T C 1.896 176.579 174.700 -0.028 0.000 1.037 27 T CA 1.813 63.905 62.100 -0.014 0.000 1.144 27 T CB -0.403 68.453 68.868 -0.021 0.000 0.864 27 T HN 0.208 nan 8.240 nan 0.000 0.444 28 V N 1.363 121.254 119.914 -0.039 0.000 2.283 28 V HA -0.025 4.095 4.120 0.000 0.000 0.243 28 V C 2.529 178.553 176.094 -0.117 0.000 1.039 28 V CA 1.219 63.477 62.300 -0.071 0.000 1.016 28 V CB -0.788 30.988 31.823 -0.077 0.000 0.650 28 V HN 0.401 nan 8.190 nan 0.000 0.449 29 L N 0.136 121.291 121.223 -0.113 0.000 2.127 29 L HA -0.175 4.166 4.340 0.000 0.000 0.211 29 L C 1.491 178.312 176.870 -0.082 0.000 1.089 29 L CA 1.248 55.989 54.840 -0.165 0.000 0.757 29 L CB -0.609 41.408 42.059 -0.069 0.000 0.899 29 L HN 0.375 nan 8.230 nan 0.000 0.434 30 D N 0.086 120.470 120.400 -0.028 0.000 2.400 30 D HA -0.014 4.626 4.640 0.000 0.000 0.243 30 D C 1.578 177.874 176.300 -0.007 0.000 1.184 30 D CA 0.689 54.692 54.000 0.004 0.000 0.853 30 D CB -0.363 40.444 40.800 0.012 0.000 0.944 30 D HN 0.443 nan 8.370 nan 0.000 0.501 31 N N 0.006 118.683 118.700 -0.040 0.000 2.387 31 N HA 0.019 4.759 4.740 0.000 0.000 0.176 31 N C 1.016 176.526 175.510 0.001 0.000 1.022 31 N CA 1.097 54.126 53.050 -0.034 0.000 0.883 31 N CB -0.198 38.246 38.487 -0.071 0.000 1.019 31 N HN 0.324 nan 8.380 nan 0.000 0.435 32 D N -0.774 119.651 120.400 0.041 0.000 2.735 32 D HA 0.550 5.191 4.640 0.000 0.000 0.291 32 D C 0.606 177.054 176.300 0.246 0.000 1.205 32 D CA -0.012 54.060 54.000 0.121 0.000 0.777 32 D CB -0.567 40.305 40.800 0.121 0.000 1.234 32 D HN 1.148 nan 8.370 nan 0.000 0.520 33 G N 1.621 110.508 108.800 0.145 0.000 2.325 33 G HA2 -0.135 3.825 3.960 0.000 0.000 0.274 33 G HA3 -0.135 3.825 3.960 0.000 0.000 0.274 33 G C -0.206 174.736 174.900 0.071 0.000 0.921 33 G CA 0.396 45.548 45.100 0.086 0.000 1.340 33 G HN 0.888 nan 8.290 nan 0.000 0.447 34 H N -0.217 118.818 119.070 -0.057 0.000 2.708 34 H HA 0.580 5.136 4.556 0.000 0.000 0.320 34 H C 0.480 175.747 175.328 -0.101 0.000 0.991 34 H CA 0.353 56.346 56.048 -0.092 0.000 1.243 34 H CB 1.201 30.895 29.762 -0.114 0.000 1.446 34 H HN 0.670 nan 8.280 nan 0.000 0.502 35 E N 2.349 122.511 120.200 -0.064 0.000 2.070 35 E HA 0.540 4.890 4.350 0.000 0.000 0.282 35 E C -0.146 176.361 176.600 -0.154 0.000 1.104 35 E CA -0.374 55.977 56.400 -0.082 0.000 0.876 35 E CB 0.216 29.864 29.700 -0.086 0.000 1.055 35 E HN 0.747 nan 8.360 nan 0.000 0.401 36 A N 2.742 125.457 122.820 -0.175 0.000 2.316 36 A HA 0.543 4.863 4.320 0.000 0.000 0.311 36 A C -0.111 177.136 177.584 -0.561 0.000 1.339 36 A CA -0.400 51.381 52.037 -0.425 0.000 0.960 36 A CB 0.335 19.120 19.000 -0.358 0.000 1.152 36 A HN 0.678 nan 8.150 nan 0.000 0.547 37 V N 4.209 123.809 119.914 -0.524 0.000 2.334 37 V HA 0.313 4.433 4.120 0.000 0.000 0.267 37 V C -0.667 175.180 176.094 -0.413 0.000 1.040 37 V CA -0.071 62.029 62.300 -0.333 0.000 0.866 37 V CB -0.355 31.376 31.823 -0.153 0.000 1.019 37 V HN 0.655 nan 8.190 nan 0.000 0.468 38 F N 2.808 122.766 119.950 0.013 0.000 2.399 38 F HA 0.612 5.139 4.527 0.000 0.000 0.334 38 F C 0.457 176.273 175.800 0.026 0.000 1.097 38 F CA -0.664 57.349 58.000 0.023 0.000 1.076 38 F CB 1.438 40.447 39.000 0.015 0.000 1.162 38 F HN 0.435 nan 8.300 nan 0.000 0.495 39 E N 2.261 122.586 120.200 0.209 0.000 2.283 39 E HA 0.222 4.573 4.350 0.000 0.000 0.258 39 E C -1.165 175.509 176.600 0.122 0.000 0.893 39 E CA -0.697 55.782 56.400 0.132 0.000 0.798 39 E CB 0.892 30.645 29.700 0.088 0.000 1.242 39 E HN 0.666 nan 8.360 nan 0.000 0.414 40 N N 2.618 121.377 118.700 0.098 0.000 2.444 40 N HA 0.548 5.288 4.740 0.000 0.000 0.255 40 N C -1.202 174.341 175.510 0.055 0.000 1.255 40 N CA 0.434 53.527 53.050 0.071 0.000 0.933 40 N CB 1.089 39.605 38.487 0.048 0.000 1.143 40 N HN 0.520 nan 8.380 nan 0.000 0.453 41 A N 1.190 124.036 122.820 0.044 0.000 2.588 41 A HA 0.650 4.970 4.320 0.000 0.000 0.290 41 A C -1.803 175.790 177.584 0.015 0.000 1.136 41 A CA -0.574 51.482 52.037 0.031 0.000 0.681 41 A CB 0.686 19.709 19.000 0.038 0.000 1.282 41 A HN 0.523 nan 8.150 nan 0.000 0.421 42 L N 0.430 121.654 121.223 0.002 0.000 2.334 42 L HA 0.867 5.207 4.340 0.000 0.000 0.272 42 L C -0.268 176.581 176.870 -0.035 0.000 1.020 42 L CA -0.340 54.488 54.840 -0.019 0.000 0.812 42 L CB 1.660 43.704 42.059 -0.026 0.000 1.264 42 L HN 0.748 nan 8.230 nan 0.000 0.439 43 I N -0.203 120.328 120.570 -0.065 0.000 2.961 43 I HA 0.614 4.784 4.170 0.000 0.000 0.303 43 I C 0.270 176.296 176.117 -0.151 0.000 1.505 43 I CA 0.148 61.397 61.300 -0.084 0.000 0.964 43 I CB 1.762 39.732 38.000 -0.050 0.000 1.348 43 I HN 0.723 nan 8.210 nan 0.000 0.508 44 G N 2.728 111.421 108.800 -0.179 0.000 2.578 44 G HA2 -0.252 3.708 3.960 0.000 0.000 0.275 44 G HA3 -0.252 3.708 3.960 0.000 0.000 0.275 44 G C 0.804 175.389 174.900 -0.526 0.000 1.271 44 G CA 0.380 45.310 45.100 -0.282 0.000 0.941 44 G HN 1.601 nan 8.290 nan 0.000 0.564 45 G N -0.293 107.937 108.800 -0.950 0.000 2.505 45 G HA2 0.094 4.054 3.960 0.000 0.000 0.220 45 G HA3 0.094 4.054 3.960 0.000 0.000 0.220 45 G C 2.241 176.499 174.900 -1.069 0.000 1.145 45 G CA 3.476 47.322 45.100 -2.090 0.000 0.761 45 G HN 2.034 nan 8.290 nan 0.000 0.571 46 A N 1.242 123.755 122.820 -0.513 0.000 1.873 46 A HA 0.115 4.435 4.320 0.000 0.000 0.218 46 A C 2.891 180.393 177.584 -0.136 0.000 1.193 46 A CA 2.850 54.794 52.037 -0.156 0.000 0.629 46 A CB -1.047 17.907 19.000 -0.077 0.000 0.826 46 A HN 1.026 nan 8.150 nan 0.000 0.447 47 A N -0.195 122.518 122.820 -0.178 0.000 1.883 47 A HA -0.123 4.197 4.320 0.000 0.000 0.217 47 A C 2.124 179.637 177.584 -0.118 0.000 1.186 47 A CA 1.577 53.542 52.037 -0.120 0.000 0.624 47 A CB -0.715 18.215 19.000 -0.117 0.000 0.822 47 A HN 0.524 nan 8.150 nan 0.000 0.444 48 I N 0.110 120.552 120.570 -0.213 0.000 2.185 48 I HA -0.338 3.832 4.170 0.000 0.000 0.246 48 I C 1.977 178.083 176.117 -0.018 0.000 1.088 48 I CA 1.723 62.932 61.300 -0.152 0.000 1.347 48 I CB -0.542 37.271 38.000 -0.311 0.000 1.041 48 I HN 0.352 nan 8.210 nan 0.000 0.415 49 D N 0.822 121.237 120.400 0.026 0.000 2.083 49 D HA -0.150 4.490 4.640 0.000 0.000 0.199 49 D C 1.602 177.933 176.300 0.053 0.000 0.980 49 D CA 1.269 55.332 54.000 0.105 0.000 0.851 49 D CB -0.484 40.413 40.800 0.161 0.000 0.997 49 D HN 0.241 nan 8.370 nan 0.000 0.449 50 E N -0.350 119.869 120.200 0.032 0.000 2.322 50 E HA 0.348 4.698 4.350 0.000 0.000 0.195 50 E C 0.282 176.887 176.600 0.008 0.000 1.198 50 E CA 0.035 56.447 56.400 0.021 0.000 1.132 50 E CB 0.130 29.842 29.700 0.019 0.000 1.213 50 E HN 0.299 nan 8.360 nan 0.000 0.450 51 A N -1.918 120.904 122.820 0.004 0.000 2.558 51 A HA 0.447 4.767 4.320 0.000 0.000 0.153 51 A C 1.644 179.226 177.584 -0.002 0.000 1.751 51 A CA 0.213 52.249 52.037 -0.003 0.000 1.222 51 A CB -0.408 18.584 19.000 -0.014 0.000 1.413 51 A HN 0.350 nan 8.150 nan 0.000 0.398 52 G N -0.285 108.516 108.800 0.001 0.000 2.267 52 G HA2 -0.133 3.827 3.960 0.000 0.000 0.257 52 G HA3 -0.133 3.827 3.960 0.000 0.000 0.257 52 G C 0.566 175.462 174.900 -0.008 0.000 0.998 52 G CA 1.257 46.362 45.100 0.008 0.000 0.620 52 G HN 2.051 nan 8.290 nan 0.000 0.529 53 T N -2.308 112.229 114.554 -0.027 0.000 2.893 53 T HA 0.730 5.080 4.350 0.000 0.000 0.291 53 T C -1.210 173.446 174.700 -0.074 0.000 1.028 53 T CA -1.010 61.067 62.100 -0.039 0.000 0.995 53 T CB 3.309 72.161 68.868 -0.027 0.000 1.051 53 T HN -0.031 nan 8.240 nan 0.000 0.470 54 P HA 0.003 nan 4.420 nan 0.000 0.218 54 P C 0.306 177.549 177.300 -0.095 0.000 1.149 54 P CA 0.496 63.520 63.100 -0.126 0.000 0.817 54 P CB 0.198 31.836 31.700 -0.103 0.000 0.785 55 L N 0.529 121.716 121.223 -0.060 0.000 2.401 55 L HA 0.581 4.921 4.340 0.000 0.000 0.263 55 L C -2.960 173.892 176.870 -0.030 0.000 1.004 55 L CA -2.763 52.052 54.840 -0.042 0.000 0.881 55 L CB 1.373 43.413 42.059 -0.031 0.000 1.219 55 L HN -0.295 nan 8.230 nan 0.000 0.441 56 P HA 0.316 nan 4.420 nan 0.000 0.271 56 P C 0.785 178.079 177.300 -0.011 0.000 1.216 56 P CA 0.362 63.451 63.100 -0.018 0.000 0.771 56 P CB 0.812 32.502 31.700 -0.017 0.000 0.864 57 E N 2.326 122.521 120.200 -0.009 0.000 2.171 57 E HA -0.257 4.093 4.350 0.000 0.000 0.197 57 E C 2.024 178.622 176.600 -0.003 0.000 0.997 57 E CA 2.196 58.593 56.400 -0.006 0.000 0.810 57 E CB -1.629 28.067 29.700 -0.006 0.000 0.738 57 E HN 0.635 nan 8.360 nan 0.000 0.467 58 E N 0.400 120.599 120.200 -0.001 0.000 2.058 58 E HA -0.198 4.152 4.350 0.000 0.000 0.194 58 E C 2.409 179.014 176.600 0.008 0.000 0.997 58 E CA 1.917 58.319 56.400 0.004 0.000 0.801 58 E CB -1.567 28.135 29.700 0.005 0.000 0.746 58 E HN 0.620 nan 8.360 nan 0.000 0.450 59 T N 0.996 115.554 114.554 0.007 0.000 2.720 59 T HA -0.082 4.269 4.350 0.000 0.000 0.268 59 T C 2.133 176.845 174.700 0.020 0.000 1.037 59 T CA 1.313 63.422 62.100 0.015 0.000 1.144 59 T CB -0.308 68.564 68.868 0.007 0.000 0.864 59 T HN 0.353 nan 8.240 nan 0.000 0.444 60 L N 0.878 122.108 121.223 0.010 0.000 2.017 60 L HA -0.147 4.193 4.340 0.000 0.000 0.208 60 L C 2.503 179.375 176.870 0.003 0.000 1.073 60 L CA 1.356 56.201 54.840 0.008 0.000 0.745 60 L CB -0.672 41.385 42.059 -0.003 0.000 0.894 60 L HN 0.189 nan 8.230 nan 0.000 0.432 61 D N 0.118 120.519 120.400 0.002 0.000 2.117 61 D HA -0.174 4.467 4.640 0.000 0.000 0.197 61 D C 2.249 178.555 176.300 0.009 0.000 0.987 61 D CA 1.041 55.040 54.000 -0.001 0.000 0.829 61 D CB -0.102 40.698 40.800 0.000 0.000 0.961 61 D HN 0.153 nan 8.370 nan 0.000 0.460 62 I N 0.864 121.448 120.570 0.022 0.000 2.118 62 I HA -0.289 3.881 4.170 0.000 0.000 0.241 62 I C 2.583 178.734 176.117 0.056 0.000 1.070 62 I CA 0.839 62.163 61.300 0.039 0.000 1.327 62 I CB -1.307 36.722 38.000 0.048 0.000 1.034 62 I HN 0.134 nan 8.210 nan 0.000 0.405 63 C N 0.758 120.095 119.300 0.063 0.000 2.413 63 C HA -0.161 4.299 4.460 0.000 0.000 0.277 63 C C 2.936 177.946 174.990 0.034 0.000 1.228 63 C CA 0.661 59.739 59.018 0.100 0.000 1.731 63 C CB -1.131 26.675 27.740 0.111 0.000 2.042 63 C HN 0.444 nan 8.230 nan 0.000 0.468 64 R N 0.249 120.727 120.500 -0.036 0.000 2.211 64 R HA -0.131 4.209 4.340 0.000 0.000 0.240 64 R C 2.141 178.386 176.300 -0.091 0.000 1.144 64 R CA 1.706 57.737 56.100 -0.115 0.000 0.992 64 R CB -0.295 29.954 30.300 -0.086 0.000 0.869 64 R HN 0.602 nan 8.270 nan 0.000 0.462 65 R N 0.660 121.146 120.500 -0.023 0.000 2.427 65 R HA 0.213 4.553 4.340 0.000 0.000 0.262 65 R C 0.218 176.545 176.300 0.045 0.000 0.943 65 R CA 0.068 56.168 56.100 0.000 0.000 1.081 65 R CB 0.248 30.552 30.300 0.007 0.000 1.166 65 R HN 0.001 nan 8.270 nan 0.000 0.534 66 S N 0.532 116.285 115.700 0.089 0.000 2.593 66 S HA 0.325 4.795 4.470 0.000 0.000 0.297 66 S C -0.351 174.412 174.600 0.272 0.000 1.112 66 S CA -0.667 57.638 58.200 0.175 0.000 1.043 66 S CB 1.805 65.135 63.200 0.217 0.000 1.054 66 S HN 0.436 nan 8.310 nan 0.000 0.516 67 D N 1.419 121.991 120.400 0.287 0.000 2.183 67 D HA 0.276 4.916 4.640 0.000 0.000 0.203 67 D C 0.516 177.012 176.300 0.327 0.000 0.969 67 D CA 1.025 55.221 54.000 0.326 0.000 0.842 67 D CB 0.100 41.175 40.800 0.457 0.000 0.957 67 D HN 0.594 nan 8.370 nan 0.000 0.484 68 A N -0.442 122.563 122.820 0.308 0.000 2.608 68 A HA 0.576 4.896 4.320 0.000 0.000 0.292 68 A C -1.698 175.979 177.584 0.155 0.000 1.066 68 A CA -0.774 51.302 52.037 0.065 0.000 0.676 68 A CB 1.022 20.055 19.000 0.056 0.000 1.277 68 A HN 0.079 nan 8.150 nan 0.000 0.413 69 I N 1.779 122.374 120.570 0.042 0.000 2.418 69 I HA 0.602 4.772 4.170 0.000 0.000 0.287 69 I C -1.498 174.707 176.117 0.147 0.000 1.008 69 I CA -0.897 60.479 61.300 0.127 0.000 1.104 69 I CB 0.762 38.841 38.000 0.131 0.000 1.264 69 I HN 0.629 nan 8.210 nan 0.000 0.438 70 L N 7.301 128.623 121.223 0.165 0.000 2.357 70 L HA 0.506 4.846 4.340 0.000 0.000 0.273 70 L C -0.666 176.265 176.870 0.102 0.000 1.080 70 L CA -0.674 54.259 54.840 0.155 0.000 0.803 70 L CB 1.694 43.845 42.059 0.153 0.000 1.174 70 L HN 0.568 nan 8.230 nan 0.000 0.443 71 L N 1.061 122.328 121.223 0.074 0.000 2.434 71 L HA 0.725 5.065 4.340 0.000 0.000 0.260 71 L C 0.063 176.940 176.870 0.012 0.000 0.983 71 L CA -0.068 54.793 54.840 0.035 0.000 0.820 71 L CB 1.962 44.029 42.059 0.014 0.000 1.361 71 L HN 0.537 nan 8.230 nan 0.000 0.410 72 G N 1.990 110.791 108.800 0.002 0.000 2.964 72 G HA2 0.698 4.658 3.960 0.000 0.000 0.191 72 G HA3 0.698 4.658 3.960 0.000 0.000 0.191 72 G C -0.534 174.336 174.900 -0.051 0.000 1.978 72 G CA 0.267 45.360 45.100 -0.011 0.000 0.861 72 G HN 1.125 nan 8.290 nan 0.000 0.584 73 A N -1.661 121.145 122.820 -0.023 0.000 2.606 73 A HA 0.683 5.003 4.320 0.000 0.000 0.293 73 A C -0.967 176.616 177.584 -0.002 0.000 1.082 73 A CA 0.034 52.055 52.037 -0.027 0.000 0.685 73 A CB 1.407 20.395 19.000 -0.020 0.000 1.284 73 A HN 1.742 nan 8.150 nan 0.000 0.408 74 V N -1.617 118.294 119.914 -0.005 0.000 2.914 74 V HA 1.045 5.165 4.120 0.000 0.000 0.314 74 V C 0.145 176.258 176.094 0.032 0.000 1.084 74 V CA -0.061 62.231 62.300 -0.014 0.000 0.963 74 V CB 1.057 32.847 31.823 -0.054 0.000 1.025 74 V HN 2.814 nan 8.190 nan 0.000 0.432 75 G N 0.111 108.953 108.800 0.069 0.000 2.402 75 G HA2 0.599 4.559 3.960 0.000 0.000 0.666 75 G HA3 0.599 4.559 3.960 0.000 0.000 0.666 75 G C -0.372 174.726 174.900 0.329 0.000 1.402 75 G CA 0.043 45.242 45.100 0.165 0.000 0.920 75 G HN 2.576 nan 8.290 nan 0.000 0.651 76 G N 0.009 109.026 108.800 0.362 0.000 2.377 76 G HA2 0.710 4.670 3.960 0.000 0.000 0.297 76 G HA3 0.710 4.670 3.960 0.000 0.000 0.297 76 G C -1.980 172.939 174.900 0.031 0.000 1.547 76 G CA 0.352 45.603 45.100 0.252 0.000 0.833 76 G HN 0.590 nan 8.290 nan 0.000 0.583 77 P HA -0.033 nan 4.420 nan 0.000 0.216 77 P C 1.851 178.962 177.300 -0.316 0.000 1.153 77 P CA 1.109 64.085 63.100 -0.206 0.000 0.848 77 P CB 0.275 31.860 31.700 -0.191 0.000 0.787 78 K N -0.629 119.441 120.400 -0.549 0.000 2.034 78 K HA -0.185 4.135 4.320 0.000 0.000 0.214 78 K C 1.612 177.847 176.600 -0.608 0.000 1.051 78 K CA 1.883 57.711 56.287 -0.765 0.000 0.931 78 K CB -0.400 31.262 32.500 -1.396 0.000 0.715 78 K HN 0.190 nan 8.250 nan 0.000 0.446 79 W N -0.083 121.211 121.300 -0.010 0.000 3.003 79 W HA 0.060 4.721 4.660 0.000 0.000 0.257 79 W C 1.852 178.375 176.519 0.008 0.000 1.308 79 W CA 0.580 57.929 57.345 0.006 0.000 1.529 79 W CB -0.835 28.629 29.460 0.007 0.000 1.115 79 W HN 0.324 nan 8.180 nan 0.000 0.659 80 D N 0.069 120.539 120.400 0.118 0.000 2.310 80 D HA -0.179 4.461 4.640 0.000 0.000 0.212 80 D C 1.277 177.644 176.300 0.113 0.000 0.965 80 D CA 1.224 55.261 54.000 0.062 0.000 0.879 80 D CB -0.713 40.052 40.800 -0.059 0.000 0.921 80 D HN 0.083 nan 8.370 nan 0.000 0.510 81 H N -0.455 118.639 119.070 0.040 0.000 2.520 81 H HA 0.214 4.771 4.556 0.000 0.000 0.284 81 H C 0.484 175.835 175.328 0.037 0.000 1.037 81 H CA -0.003 56.059 56.048 0.025 0.000 1.168 81 H CB -0.195 29.567 29.762 -0.001 0.000 1.497 81 H HN 0.619 nan 8.280 nan 0.000 0.547 82 N N 0.713 119.521 118.700 0.180 0.000 2.538 82 N HA 0.219 4.959 4.740 0.000 0.000 0.292 82 N C -2.445 173.127 175.510 0.104 0.000 1.262 82 N CA -1.668 51.460 53.050 0.130 0.000 0.976 82 N CB -0.125 38.450 38.487 0.148 0.000 1.161 82 N HN -0.153 nan 8.380 nan 0.000 0.598 83 P HA 0.095 nan 4.420 nan 0.000 0.272 83 P C 0.239 177.575 177.300 0.060 0.000 1.223 83 P CA -0.294 62.840 63.100 0.058 0.000 0.784 83 P CB 0.634 32.361 31.700 0.044 0.000 0.923 84 A N 2.139 124.988 122.820 0.048 0.000 1.997 84 A HA -0.218 4.102 4.320 0.000 0.000 0.221 84 A C 2.522 180.126 177.584 0.034 0.000 1.172 84 A CA 2.581 54.643 52.037 0.042 0.000 0.645 84 A CB -1.753 17.266 19.000 0.033 0.000 0.813 84 A HN 0.709 nan 8.150 nan 0.000 0.454 85 S N -1.381 114.336 115.700 0.029 0.000 2.453 85 S HA 0.334 4.804 4.470 0.000 0.000 0.231 85 S C 1.511 176.121 174.600 0.018 0.000 1.005 85 S CA 1.433 59.645 58.200 0.020 0.000 0.949 85 S CB -0.670 62.540 63.200 0.017 0.000 0.774 85 S HN 1.342 nan 8.310 nan 0.000 0.510 86 L N 0.916 122.159 121.223 0.033 0.000 2.872 86 L HA 0.559 4.899 4.340 0.000 0.000 0.245 86 L C 0.959 177.856 176.870 0.046 0.000 1.211 86 L CA -0.198 54.663 54.840 0.035 0.000 1.013 86 L CB -1.093 41.003 42.059 0.061 0.000 1.326 86 L HN 0.271 nan 8.230 nan 0.000 0.525 87 R N -0.104 120.421 120.500 0.041 0.000 2.297 87 R HA 0.449 4.789 4.340 0.000 0.000 0.308 87 R C -1.361 174.933 176.300 -0.010 0.000 1.029 87 R CA -0.943 55.191 56.100 0.056 0.000 0.929 87 R CB 1.059 31.396 30.300 0.062 0.000 1.046 87 R HN 0.499 nan 8.270 nan 0.000 0.461 88 P HA -0.188 nan 4.420 nan 0.000 0.217 88 P C 0.722 177.978 177.300 -0.074 0.000 1.148 88 P CA 1.187 64.204 63.100 -0.138 0.000 0.834 88 P CB 0.295 31.891 31.700 -0.173 0.000 0.783 89 E N -0.091 120.095 120.200 -0.023 0.000 2.058 89 E HA -0.188 4.162 4.350 0.000 0.000 0.194 89 E C 2.378 178.969 176.600 -0.015 0.000 0.997 89 E CA 2.094 58.487 56.400 -0.012 0.000 0.801 89 E CB -1.366 28.338 29.700 0.007 0.000 0.746 89 E HN 0.229 nan 8.360 nan 0.000 0.450 90 K N 0.788 121.180 120.400 -0.013 0.000 2.211 90 K HA -0.059 4.261 4.320 0.000 0.000 0.204 90 K C 2.287 178.874 176.600 -0.021 0.000 1.047 90 K CA 1.621 57.902 56.287 -0.011 0.000 0.935 90 K CB -1.562 30.934 32.500 -0.006 0.000 0.728 90 K HN 0.311 nan 8.250 nan 0.000 0.452 91 G N 0.691 109.468 108.800 -0.038 0.000 2.418 91 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 91 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 91 G C 1.633 176.515 174.900 -0.029 0.000 1.158 91 G CA 1.026 46.100 45.100 -0.043 0.000 0.771 91 G HN 0.468 nan 8.290 nan 0.000 0.545 92 L N 0.785 121.991 121.223 -0.028 0.000 1.976 92 L HA 0.051 4.391 4.340 0.000 0.000 0.209 92 L C 2.767 179.633 176.870 -0.007 0.000 1.071 92 L CA 1.485 56.315 54.840 -0.018 0.000 0.746 92 L CB -0.775 41.273 42.059 -0.019 0.000 0.890 92 L HN 0.220 nan 8.230 nan 0.000 0.432 93 L N -0.388 120.834 121.223 -0.003 0.000 1.990 93 L HA -0.207 4.134 4.340 0.000 0.000 0.213 93 L C 2.582 179.450 176.870 -0.003 0.000 1.072 93 L CA 1.600 56.444 54.840 0.006 0.000 0.755 93 L CB -1.805 40.263 42.059 0.015 0.000 0.889 93 L HN 0.522 nan 8.230 nan 0.000 0.432 94 G N 0.371 109.166 108.800 -0.009 0.000 2.480 94 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 94 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 94 G C 1.558 176.454 174.900 -0.005 0.000 1.200 94 G CA 0.956 46.048 45.100 -0.013 0.000 0.782 94 G HN 0.234 nan 8.290 nan 0.000 0.554 95 L N 0.798 122.022 121.223 0.001 0.000 2.043 95 L HA -0.057 4.283 4.340 0.000 0.000 0.212 95 L C 2.712 179.601 176.870 0.031 0.000 1.075 95 L CA 2.414 57.264 54.840 0.017 0.000 0.752 95 L CB -0.688 41.383 42.059 0.021 0.000 0.891 95 L HN 0.286 nan 8.230 nan 0.000 0.432 96 R N -0.539 119.973 120.500 0.020 0.000 2.081 96 R HA -0.204 4.136 4.340 0.000 0.000 0.235 96 R C 2.470 178.785 176.300 0.025 0.000 1.131 96 R CA 1.770 57.883 56.100 0.023 0.000 0.960 96 R CB -0.222 30.085 30.300 0.011 0.000 0.856 96 R HN 0.435 nan 8.270 nan 0.000 0.436 97 K N 0.195 120.597 120.400 0.003 0.000 2.057 97 K HA -0.197 4.123 4.320 0.000 0.000 0.206 97 K C 1.869 178.468 176.600 -0.003 0.000 1.050 97 K CA 1.751 58.029 56.287 -0.016 0.000 0.935 97 K CB -0.001 32.470 32.500 -0.048 0.000 0.715 97 K HN -0.004 nan 8.250 nan 0.000 0.439 98 E N 0.327 120.527 120.200 0.001 0.000 2.110 98 E HA -0.128 4.222 4.350 0.000 0.000 0.193 98 E C 1.624 178.228 176.600 0.006 0.000 0.988 98 E CA 1.352 57.751 56.400 -0.002 0.000 0.804 98 E CB 0.054 29.753 29.700 -0.003 0.000 0.745 98 E HN 0.257 nan 8.360 nan 0.000 0.458 99 M N -0.952 118.674 119.600 0.042 0.000 2.558 99 M HA 0.246 4.726 4.480 0.000 0.000 0.255 99 M C 1.108 177.463 176.300 0.092 0.000 1.113 99 M CA 0.930 56.275 55.300 0.075 0.000 1.097 99 M CB -0.780 31.967 32.600 0.244 0.000 1.426 99 M HN 0.218 nan 8.290 nan 0.000 0.488 100 G N 2.299 111.144 108.800 0.076 0.000 2.333 100 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 100 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 100 G C -0.279 174.713 174.900 0.153 0.000 1.059 100 G CA -0.147 45.016 45.100 0.106 0.000 1.050 100 G HN 0.460 nan 8.290 nan 0.000 0.508 101 L N 0.098 121.379 121.223 0.096 0.000 2.260 101 L HA 0.563 4.903 4.340 0.000 0.000 0.289 101 L C 1.578 178.478 176.870 0.050 0.000 1.057 101 L CA -1.022 53.816 54.840 -0.005 0.000 0.811 101 L CB 0.454 42.480 42.059 -0.055 0.000 1.184 101 L HN 0.333 nan 8.230 nan 0.000 0.429 102 F N 1.033 121.000 119.950 0.028 0.000 2.602 102 F HA 0.524 5.051 4.527 0.000 0.000 0.284 102 F C 0.929 176.764 175.800 0.057 0.000 1.111 102 F CA -0.541 57.491 58.000 0.053 0.000 1.405 102 F CB -0.016 39.021 39.000 0.061 0.000 1.121 102 F HN 0.302 nan 8.300 nan 0.000 0.603 103 A N 1.599 124.175 122.820 -0.407 0.000 2.290 103 A HA 0.490 4.810 4.320 0.000 0.000 0.310 103 A C -0.961 176.522 177.584 -0.168 0.000 1.202 103 A CA -0.460 51.462 52.037 -0.191 0.000 0.837 103 A CB 0.030 18.823 19.000 -0.346 0.000 1.139 103 A HN 0.378 nan 8.150 nan 0.000 0.509 104 N N 2.382 121.050 118.700 -0.054 0.000 2.501 104 N HA 0.348 5.088 4.740 0.000 0.000 0.245 104 N C -1.154 174.317 175.510 -0.064 0.000 0.974 104 N CA -0.249 52.764 53.050 -0.062 0.000 0.941 104 N CB 0.747 39.233 38.487 -0.002 0.000 1.122 104 N HN 0.621 nan 8.380 nan 0.000 0.507 105 L N 3.741 124.898 121.223 -0.110 0.000 2.261 105 L HA 0.505 4.845 4.340 0.000 0.000 0.289 105 L C -0.322 176.527 176.870 -0.035 0.000 1.059 105 L CA -0.647 54.136 54.840 -0.096 0.000 0.816 105 L CB 0.271 42.222 42.059 -0.180 0.000 1.191 105 L HN 0.536 nan 8.230 nan 0.000 0.431 106 R N 7.416 127.910 120.500 -0.011 0.000 2.407 106 R HA 0.483 4.823 4.340 0.000 0.000 0.298 106 R C -2.687 173.631 176.300 0.029 0.000 1.166 106 R CA -1.656 54.454 56.100 0.017 0.000 1.006 106 R CB 1.269 31.576 30.300 0.012 0.000 1.145 106 R HN 0.396 nan 8.270 nan 0.000 0.538 107 P HA 0.124 nan 4.420 nan 0.000 0.279 107 P C -0.904 176.428 177.300 0.053 0.000 1.239 107 P CA -0.265 62.871 63.100 0.061 0.000 0.789 107 P CB 1.813 33.572 31.700 0.099 0.000 0.933 108 V N 3.808 123.742 119.914 0.034 0.000 2.569 108 V HA 0.449 4.569 4.120 0.000 0.000 0.301 108 V C 0.177 176.265 176.094 -0.010 0.000 1.044 108 V CA -0.491 61.824 62.300 0.025 0.000 0.874 108 V CB 1.634 33.471 31.823 0.024 0.000 1.002 108 V HN 0.696 nan 8.190 nan 0.000 0.424 109 K N 3.436 123.800 120.400 -0.060 0.000 2.482 109 K HA 0.947 5.267 4.320 0.000 0.000 0.257 109 K C -0.693 175.749 176.600 -0.264 0.000 0.969 109 K CA -0.737 55.451 56.287 -0.165 0.000 0.842 109 K CB 2.615 34.973 32.500 -0.236 0.000 1.359 109 K HN 0.695 nan 8.250 nan 0.000 0.441 110 A N 1.627 124.297 122.820 -0.250 0.000 2.354 110 A HA 0.467 4.788 4.320 0.000 0.000 0.269 110 A C -1.469 175.901 177.584 -0.356 0.000 1.109 110 A CA -0.326 51.593 52.037 -0.196 0.000 0.800 110 A CB -0.123 18.822 19.000 -0.091 0.000 1.045 110 A HN 0.576 nan 8.150 nan 0.000 0.489 111 Y N 1.397 121.708 120.300 0.018 0.000 2.332 111 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 111 Y C 1.230 177.136 175.900 0.011 0.000 0.978 111 Y CA -0.193 57.917 58.100 0.015 0.000 1.205 111 Y CB 1.545 40.016 38.460 0.018 0.000 1.131 111 Y HN 0.864 nan 8.280 nan 0.000 0.462 112 A N 1.724 124.631 122.820 0.145 0.000 1.929 112 A HA -0.295 4.025 4.320 0.000 0.000 0.221 112 A C 2.050 179.678 177.584 0.074 0.000 1.211 112 A CA 2.948 55.035 52.037 0.083 0.000 0.657 112 A CB -1.032 18.006 19.000 0.063 0.000 0.827 112 A HN 0.789 nan 8.150 nan 0.000 0.462 113 T N -0.246 114.358 114.554 0.083 0.000 2.929 113 T HA 0.003 4.353 4.350 0.000 0.000 0.271 113 T C 1.436 176.163 174.700 0.045 0.000 1.085 113 T CA 1.384 63.511 62.100 0.045 0.000 1.125 113 T CB -0.281 68.600 68.868 0.023 0.000 0.874 113 T HN 0.416 nan 8.240 nan 0.000 0.494 114 L N -0.093 121.177 121.223 0.078 0.000 2.585 114 L HA 0.326 4.666 4.340 0.000 0.000 0.226 114 L C 2.013 178.917 176.870 0.057 0.000 1.113 114 L CA -0.013 54.868 54.840 0.069 0.000 0.876 114 L CB -0.437 41.684 42.059 0.103 0.000 1.072 114 L HN 0.185 nan 8.230 nan 0.000 0.468 115 L N 0.344 121.599 121.223 0.053 0.000 2.081 115 L HA -0.253 4.088 4.340 0.000 0.000 0.212 115 L C 2.050 178.935 176.870 0.025 0.000 1.080 115 L CA 1.264 56.126 54.840 0.036 0.000 0.754 115 L CB -0.537 41.539 42.059 0.029 0.000 0.893 115 L HN 0.424 nan 8.230 nan 0.000 0.433 116 N N 0.138 118.850 118.700 0.021 0.000 2.223 116 N HA -0.135 4.606 4.740 0.000 0.000 0.185 116 N C 1.744 177.263 175.510 0.015 0.000 1.016 116 N CA 1.401 54.459 53.050 0.014 0.000 0.863 116 N CB -0.269 38.224 38.487 0.009 0.000 0.983 116 N HN 0.329 nan 8.380 nan 0.000 0.429 117 A N -0.054 122.778 122.820 0.020 0.000 2.072 117 A HA 0.080 4.400 4.320 0.000 0.000 0.216 117 A C 1.249 178.846 177.584 0.023 0.000 1.156 117 A CA 0.053 52.102 52.037 0.020 0.000 0.701 117 A CB -0.393 18.620 19.000 0.022 0.000 0.816 117 A HN 0.246 nan 8.150 nan 0.000 0.458 118 S N 0.244 115.959 115.700 0.026 0.000 2.558 118 S HA 0.140 4.610 4.470 0.000 0.000 0.287 118 S C -1.345 173.267 174.600 0.020 0.000 1.321 118 S CA -0.456 57.760 58.200 0.026 0.000 1.048 118 S CB 0.628 63.844 63.200 0.026 0.000 0.844 118 S HN 0.178 nan 8.310 nan 0.000 0.512 119 P HA 0.180 nan 4.420 nan 0.000 0.227 119 P C -0.318 176.990 177.300 0.014 0.000 1.161 119 P CA 0.561 63.671 63.100 0.016 0.000 0.788 119 P CB 0.091 31.801 31.700 0.016 0.000 0.822 120 L N -0.230 121.002 121.223 0.015 0.000 2.399 120 L HA 0.231 4.571 4.340 0.000 0.000 0.266 120 L C 0.730 177.606 176.870 0.010 0.000 1.114 120 L CA -0.904 53.943 54.840 0.012 0.000 0.804 120 L CB 0.514 42.581 42.059 0.014 0.000 1.146 120 L HN -0.211 nan 8.230 nan 0.000 0.451 121 K N 1.435 121.839 120.400 0.007 0.000 2.412 121 K HA 0.014 4.334 4.320 0.000 0.000 0.281 121 K C 1.024 177.626 176.600 0.004 0.000 1.027 121 K CA 0.040 56.330 56.287 0.005 0.000 0.989 121 K CB 0.750 33.252 32.500 0.002 0.000 0.935 121 K HN 0.457 nan 8.250 nan 0.000 0.475 122 R N 2.544 123.047 120.500 0.005 0.000 2.224 122 R HA -0.341 3.999 4.340 0.000 0.000 0.255 122 R C 1.106 177.407 176.300 0.001 0.000 1.130 122 R CA 2.581 58.683 56.100 0.004 0.000 0.957 122 R CB -0.041 30.262 30.300 0.004 0.000 0.907 122 R HN 0.657 nan 8.270 nan 0.000 0.446 123 E N -0.587 119.612 120.200 -0.002 0.000 2.160 123 E HA -0.186 4.164 4.350 0.000 0.000 0.195 123 E C 2.117 178.712 176.600 -0.008 0.000 0.991 123 E CA 1.510 57.906 56.400 -0.006 0.000 0.810 123 E CB -0.090 29.606 29.700 -0.007 0.000 0.742 123 E HN 0.447 nan 8.360 nan 0.000 0.466 124 R N 0.048 120.545 120.500 -0.005 0.000 2.057 124 R HA 0.089 4.430 4.340 0.000 0.000 0.224 124 R C 2.459 178.757 176.300 -0.003 0.000 1.136 124 R CA 0.964 57.060 56.100 -0.006 0.000 0.968 124 R CB -0.609 29.689 30.300 -0.002 0.000 0.863 124 R HN 0.113 nan 8.270 nan 0.000 0.433 125 V N 2.014 121.929 119.914 0.002 0.000 2.809 125 V HA -0.093 4.027 4.120 0.000 0.000 0.256 125 V C 0.959 177.051 176.094 -0.004 0.000 1.080 125 V CA 0.835 63.138 62.300 0.005 0.000 1.102 125 V CB -0.304 31.526 31.823 0.012 0.000 0.705 125 V HN 0.261 nan 8.190 nan 0.000 0.475 126 E N 0.246 120.443 120.200 -0.006 0.000 2.415 126 E HA -0.085 4.265 4.350 0.000 0.000 0.262 126 E C 0.808 177.395 176.600 -0.020 0.000 1.038 126 E CA 0.406 56.799 56.400 -0.011 0.000 0.921 126 E CB 0.174 29.870 29.700 -0.007 0.000 0.950 126 E HN 0.514 nan 8.360 nan 0.000 0.438 127 N N 0.609 119.291 118.700 -0.030 0.000 2.900 127 N HA -0.192 4.548 4.740 0.000 0.000 0.240 127 N C -0.646 174.841 175.510 -0.037 0.000 0.953 127 N CA 0.891 53.920 53.050 -0.035 0.000 0.950 127 N CB -1.193 37.277 38.487 -0.027 0.000 1.102 127 N HN 0.249 nan 8.380 nan 0.000 0.593 128 V N 1.383 121.276 119.914 -0.034 0.000 2.788 128 V HA 0.101 4.221 4.120 0.000 0.000 0.307 128 V C 0.713 176.784 176.094 -0.040 0.000 1.069 128 V CA 0.846 63.135 62.300 -0.020 0.000 1.173 128 V CB 1.235 33.054 31.823 -0.007 0.000 0.925 128 V HN 0.295 nan 8.190 nan 0.000 0.492 129 D N 3.275 123.669 120.400 -0.010 0.000 2.881 129 D HA 0.328 4.968 4.640 0.000 0.000 0.238 129 D C -0.966 175.347 176.300 0.022 0.000 1.368 129 D CA -0.468 53.522 54.000 -0.017 0.000 0.871 129 D CB 0.240 41.021 40.800 -0.031 0.000 1.516 129 D HN 0.334 nan 8.370 nan 0.000 0.544 130 L N -0.635 120.610 121.223 0.036 0.000 2.256 130 L HA 0.978 5.318 4.340 0.000 0.000 0.261 130 L C -0.987 175.900 176.870 0.029 0.000 1.022 130 L CA -1.119 53.752 54.840 0.052 0.000 0.828 130 L CB 1.588 43.699 42.059 0.087 0.000 1.374 130 L HN -0.092 nan 8.230 nan 0.000 0.436 131 V N 1.367 121.289 119.914 0.013 0.000 2.668 131 V HA 0.482 4.602 4.120 0.000 0.000 0.304 131 V C -0.479 175.593 176.094 -0.036 0.000 1.071 131 V CA -0.274 62.027 62.300 0.002 0.000 0.894 131 V CB 1.749 33.581 31.823 0.016 0.000 1.008 131 V HN 0.677 nan 8.190 nan 0.000 0.425 132 I N 4.703 125.249 120.570 -0.040 0.000 2.321 132 I HA 0.446 4.616 4.170 0.000 0.000 0.291 132 I C -0.484 175.611 176.117 -0.037 0.000 0.998 132 I CA -0.787 60.479 61.300 -0.057 0.000 1.227 132 I CB 1.867 39.831 38.000 -0.061 0.000 1.368 132 I HN 0.272 nan 8.210 nan 0.000 0.466 133 V N 7.325 127.221 119.914 -0.029 0.000 2.350 133 V HA 0.404 4.524 4.120 0.000 0.000 0.276 133 V C 0.206 176.330 176.094 0.050 0.000 1.028 133 V CA -0.610 61.684 62.300 -0.010 0.000 0.860 133 V CB 1.350 33.162 31.823 -0.019 0.000 0.990 133 V HN 0.699 nan 8.190 nan 0.000 0.453 134 R N 3.441 123.978 120.500 0.061 0.000 2.589 134 R HA 0.406 4.746 4.340 0.000 0.000 0.293 134 R C -0.447 175.960 176.300 0.179 0.000 0.963 134 R CA -0.667 55.502 56.100 0.114 0.000 0.905 134 R CB 1.568 31.922 30.300 0.090 0.000 1.144 134 R HN 0.657 nan 8.270 nan 0.000 0.459 135 E N 4.397 124.753 120.200 0.260 0.000 2.316 135 E HA 0.054 4.404 4.350 0.000 0.000 0.275 135 E C 0.183 176.978 176.600 0.324 0.000 1.029 135 E CA 0.083 56.693 56.400 0.351 0.000 0.871 135 E CB 1.263 31.235 29.700 0.453 0.000 1.022 135 E HN 0.684 nan 8.360 nan 0.000 0.418 136 L N 2.635 124.057 121.223 0.332 0.000 2.425 136 L HA -0.026 4.314 4.340 0.000 0.000 0.215 136 L C 2.391 179.515 176.870 0.422 0.000 1.065 136 L CA 0.921 55.957 54.840 0.326 0.000 0.842 136 L CB -0.211 41.991 42.059 0.238 0.000 1.033 136 L HN 0.582 nan 8.230 nan 0.000 0.474 137 T N -1.928 112.838 114.554 0.354 0.000 2.737 137 T HA 0.026 4.376 4.350 0.000 0.000 0.265 137 T C 1.135 176.022 174.700 0.311 0.000 1.038 137 T CA 0.972 63.223 62.100 0.252 0.000 1.144 137 T CB -0.436 68.527 68.868 0.158 0.000 0.866 137 T HN 0.267 nan 8.240 nan 0.000 0.434 138 G N -0.429 108.493 108.800 0.203 0.000 3.008 138 G HA2 0.601 4.561 3.960 0.000 0.000 0.181 138 G HA3 0.601 4.561 3.960 0.000 0.000 0.181 138 G C 0.429 175.061 174.900 -0.447 0.000 1.309 138 G CA -0.338 44.649 45.100 -0.188 0.000 1.009 138 G HN 1.262 nan 8.290 nan 0.000 0.584 139 G N -1.725 106.446 108.800 -1.048 0.000 2.627 139 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 139 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 139 G C 0.564 175.229 174.900 -0.392 0.000 1.331 139 G CA 0.173 44.880 45.100 -0.654 0.000 0.891 139 G HN 1.431 nan 8.290 nan 0.000 0.539 140 L N -0.287 120.695 121.223 -0.400 0.000 2.456 140 L HA 0.227 4.567 4.340 0.000 0.000 0.224 140 L C 2.454 179.180 176.870 -0.242 0.000 1.148 140 L CA 1.856 56.510 54.840 -0.310 0.000 0.825 140 L CB -0.555 41.302 42.059 -0.337 0.000 0.937 140 L HN 0.586 nan 8.230 nan 0.000 0.450 141 Y N -1.271 118.799 120.300 -0.383 0.000 2.337 141 Y HA 0.048 4.599 4.550 0.000 0.000 0.293 141 Y C 0.667 176.116 175.900 -0.753 0.000 1.123 141 Y CA 0.095 57.810 58.100 -0.640 0.000 1.201 141 Y CB -0.315 37.584 38.460 -0.934 0.000 1.011 141 Y HN 0.045 nan 8.280 nan 0.000 0.545 142 F N -0.164 119.816 119.950 0.049 0.000 2.550 142 F HA 0.658 5.185 4.527 0.000 0.000 0.348 142 F C 0.435 176.201 175.800 -0.056 0.000 1.219 142 F CA -1.267 56.730 58.000 -0.005 0.000 1.203 142 F CB 1.123 40.114 39.000 -0.015 0.000 1.436 142 F HN -0.142 nan 8.300 nan 0.000 0.541 143 G N 1.607 110.446 108.800 0.066 0.000 2.684 143 G HA2 0.639 4.599 3.960 0.000 0.000 0.289 143 G HA3 0.639 4.599 3.960 0.000 0.000 0.289 143 G C -1.180 173.726 174.900 0.010 0.000 1.416 143 G CA -0.855 44.254 45.100 0.015 0.000 1.235 143 G HN 0.166 nan 8.290 nan 0.000 0.576 144 R N 1.700 122.209 120.500 0.015 0.000 2.758 144 R HA 0.721 5.061 4.340 0.000 0.000 0.265 144 R C -2.085 174.216 176.300 0.003 0.000 1.016 144 R CA -1.730 54.376 56.100 0.011 0.000 1.040 144 R CB 0.885 31.195 30.300 0.017 0.000 1.152 144 R HN 0.440 nan 8.270 nan 0.000 0.503 145 P HA 0.073 nan 4.420 nan 0.000 0.269 145 P C -0.718 176.584 177.300 0.002 0.000 1.209 145 P CA -0.063 63.039 63.100 0.004 0.000 0.776 145 P CB 1.059 32.760 31.700 0.002 0.000 0.876 146 S N 0.666 116.370 115.700 0.005 0.000 2.605 146 S HA 0.193 4.663 4.470 0.000 0.000 0.142 146 S C -0.426 174.178 174.600 0.006 0.000 1.452 146 S CA -0.594 57.608 58.200 0.005 0.000 1.240 146 S CB -0.268 62.937 63.200 0.009 0.000 1.538 146 S HN 0.639 nan 8.310 nan 0.000 0.394 147 E N 1.281 121.484 120.200 0.004 0.000 2.446 147 E HA 0.461 4.811 4.350 0.000 0.000 0.269 147 E C -1.225 175.377 176.600 0.003 0.000 0.977 147 E CA -1.152 55.251 56.400 0.005 0.000 0.854 147 E CB 0.912 30.615 29.700 0.005 0.000 1.545 147 E HN 0.298 nan 8.360 nan 0.000 0.448 148 R N 1.267 121.769 120.500 0.004 0.000 2.215 148 R HA 0.425 4.765 4.340 0.000 0.000 0.337 148 R C -0.077 176.225 176.300 0.003 0.000 1.010 148 R CA -0.519 55.583 56.100 0.003 0.000 0.871 148 R CB 1.094 31.395 30.300 0.003 0.000 1.134 148 R HN 0.252 nan 8.270 nan 0.000 0.477 149 R N 0.930 121.431 120.500 0.003 0.000 2.539 149 R HA 0.194 4.534 4.340 0.000 0.000 0.275 149 R C 0.927 177.228 176.300 0.002 0.000 1.077 149 R CA -0.206 55.896 56.100 0.002 0.000 1.097 149 R CB 0.712 31.013 30.300 0.002 0.000 1.018 149 R HN 0.628 nan 8.270 nan 0.000 0.483 150 G N 2.287 111.088 108.800 0.002 0.000 2.653 150 G HA2 0.195 4.155 3.960 0.000 0.000 0.265 150 G HA3 0.195 4.155 3.960 0.000 0.000 0.265 150 G C -1.968 172.934 174.900 0.002 0.000 1.237 150 G CA -0.901 44.200 45.100 0.002 0.000 0.946 150 G HN 0.436 nan 8.290 nan 0.000 0.522 151 P HA 0.205 nan 4.420 nan 0.000 0.275 151 P C 0.711 178.012 177.300 0.002 0.000 1.228 151 P CA 0.855 63.956 63.100 0.002 0.000 0.786 151 P CB 0.997 32.698 31.700 0.002 0.000 0.927 152 G N 2.060 110.861 108.800 0.002 0.000 2.269 152 G HA2 -0.341 3.619 3.960 0.000 0.000 0.277 152 G HA3 -0.341 3.619 3.960 0.000 0.000 0.277 152 G C 0.421 175.322 174.900 0.002 0.000 1.008 152 G CA 0.749 45.850 45.100 0.002 0.000 0.774 152 G HN 0.698 nan 8.290 nan 0.000 0.511 153 E N -1.650 118.551 120.200 0.002 0.000 2.539 153 E HA -0.235 4.115 4.350 0.000 0.000 0.253 153 E C 0.581 177.183 176.600 0.002 0.000 1.145 153 E CA 0.643 57.045 56.400 0.002 0.000 0.738 153 E CB -1.126 28.575 29.700 0.003 0.000 1.308 153 E HN 0.723 nan 8.360 nan 0.000 0.409 154 N N 1.051 119.752 118.700 0.002 0.000 2.441 154 N HA 0.001 4.741 4.740 0.000 0.000 0.225 154 N C -0.127 175.384 175.510 0.002 0.000 1.208 154 N CA 0.581 53.632 53.050 0.002 0.000 0.847 154 N CB 0.239 38.727 38.487 0.002 0.000 1.121 154 N HN 0.408 nan 8.380 nan 0.000 0.479 155 E N 0.138 120.340 120.200 0.002 0.000 2.352 155 E HA 0.345 4.696 4.350 0.000 0.000 0.280 155 E C -1.983 174.618 176.600 0.002 0.000 0.930 155 E CA -0.584 55.817 56.400 0.002 0.000 0.765 155 E CB 2.319 32.021 29.700 0.002 0.000 1.219 155 E HN -0.150 nan 8.360 nan 0.000 0.434 156 V N 3.990 123.905 119.914 0.002 0.000 3.007 156 V HA 0.831 4.951 4.120 0.000 0.000 0.311 156 V C -1.323 174.771 176.094 0.000 0.000 1.120 156 V CA -0.255 62.046 62.300 0.002 0.000 0.980 156 V CB 1.979 33.803 31.823 0.002 0.000 1.033 156 V HN 0.622 nan 8.190 nan 0.000 0.429 157 V N 1.623 121.537 119.914 -0.000 0.000 3.147 157 V HA 0.806 4.926 4.120 0.000 0.000 0.306 157 V C -1.549 174.542 176.094 -0.005 0.000 1.209 157 V CA -0.602 61.696 62.300 -0.003 0.000 1.023 157 V CB 2.381 34.202 31.823 -0.003 0.000 1.059 157 V HN 0.877 nan 8.190 nan 0.000 0.435 158 D N 0.901 121.294 120.400 -0.011 0.000 2.756 158 D HA 0.606 5.246 4.640 0.000 0.000 0.226 158 D C -1.173 175.111 176.300 -0.026 0.000 1.186 158 D CA -0.251 53.739 54.000 -0.017 0.000 0.845 158 D CB 2.703 43.490 40.800 -0.021 0.000 1.610 158 D HN 0.787 nan 8.370 nan 0.000 0.465 159 T N 1.277 115.812 114.554 -0.032 0.000 2.824 159 T HA 0.327 4.677 4.350 0.000 0.000 0.282 159 T C -0.514 174.145 174.700 -0.068 0.000 0.993 159 T CA -0.569 61.508 62.100 -0.038 0.000 0.967 159 T CB 1.323 70.177 68.868 -0.023 0.000 0.960 159 T HN 0.119 nan 8.240 nan 0.000 0.441 160 L N 4.006 125.185 121.223 -0.073 0.000 2.264 160 L HA 0.797 5.138 4.340 0.000 0.000 0.287 160 L C -0.433 176.395 176.870 -0.069 0.000 1.039 160 L CA -0.743 54.033 54.840 -0.107 0.000 0.829 160 L CB -0.435 41.562 42.059 -0.104 0.000 1.211 160 L HN 0.749 nan 8.230 nan 0.000 0.427 161 A N 4.594 127.338 122.820 -0.126 0.000 2.355 161 A HA 0.783 5.103 4.320 0.000 0.000 0.317 161 A C -1.729 175.743 177.584 -0.187 0.000 1.094 161 A CA -0.371 51.617 52.037 -0.082 0.000 0.764 161 A CB 0.857 19.823 19.000 -0.056 0.000 1.230 161 A HN 0.621 nan 8.150 nan 0.000 0.448 162 Y N -0.113 120.205 120.300 0.030 0.000 2.562 162 Y HA 0.614 5.164 4.550 0.000 0.000 0.345 162 Y C 0.565 176.478 175.900 0.023 0.000 1.045 162 Y CA -0.260 57.865 58.100 0.042 0.000 1.028 162 Y CB 2.606 41.112 38.460 0.076 0.000 1.297 162 Y HN 0.832 nan 8.280 nan 0.000 0.463 163 T N -1.178 113.524 114.554 0.245 0.000 2.888 163 T HA 0.374 4.724 4.350 0.000 0.000 0.284 163 T C 0.949 175.691 174.700 0.069 0.000 1.017 163 T CA -0.901 61.265 62.100 0.109 0.000 1.022 163 T CB 1.930 70.832 68.868 0.056 0.000 1.013 163 T HN 0.786 nan 8.240 nan 0.000 0.465 164 R N 0.752 121.264 120.500 0.020 0.000 2.119 164 R HA -0.199 4.142 4.340 0.000 0.000 0.246 164 R C 2.122 178.382 176.300 -0.067 0.000 1.146 164 R CA 2.217 58.301 56.100 -0.027 0.000 0.962 164 R CB -0.255 30.029 30.300 -0.026 0.000 0.863 164 R HN 0.919 nan 8.270 nan 0.000 0.442 165 E N 0.171 120.337 120.200 -0.057 0.000 2.072 165 E HA -0.201 4.149 4.350 0.000 0.000 0.191 165 E C 1.620 178.133 176.600 -0.145 0.000 0.985 165 E CA 1.269 57.611 56.400 -0.097 0.000 0.801 165 E CB 0.065 29.716 29.700 -0.082 0.000 0.750 165 E HN 0.478 nan 8.360 nan 0.000 0.452 166 E N 0.245 120.398 120.200 -0.078 0.000 2.118 166 E HA -0.197 4.153 4.350 0.000 0.000 0.195 166 E C 2.104 178.605 176.600 -0.166 0.000 0.992 166 E CA 1.223 57.584 56.400 -0.065 0.000 0.804 166 E CB -0.016 29.806 29.700 0.204 0.000 0.741 166 E HN 0.391 nan 8.360 nan 0.000 0.458 167 I N 0.744 121.181 120.570 -0.221 0.000 2.235 167 I HA -0.197 3.973 4.170 0.000 0.000 0.241 167 I C 2.213 178.071 176.117 -0.432 0.000 1.085 167 I CA 0.868 61.890 61.300 -0.463 0.000 1.378 167 I CB -0.258 37.455 38.000 -0.478 0.000 1.076 167 I HN 0.037 nan 8.210 nan 0.000 0.415 168 E N 1.243 121.270 120.200 -0.289 0.000 2.086 168 E HA -0.308 4.042 4.350 0.000 0.000 0.200 168 E C 2.228 178.715 176.600 -0.188 0.000 1.012 168 E CA 1.921 58.191 56.400 -0.217 0.000 0.812 168 E CB -0.280 29.332 29.700 -0.148 0.000 0.743 168 E HN 0.549 nan 8.360 nan 0.000 0.453 169 R N 0.592 120.948 120.500 -0.240 0.000 2.075 169 R HA -0.112 4.228 4.340 0.000 0.000 0.232 169 R C 2.349 178.602 176.300 -0.078 0.000 1.126 169 R CA 1.333 57.290 56.100 -0.240 0.000 0.963 169 R CB -0.592 29.355 30.300 -0.589 0.000 0.858 169 R HN 0.110 nan 8.270 nan 0.000 0.435 170 I N 1.656 122.150 120.570 -0.127 0.000 2.315 170 I HA -0.133 4.037 4.170 0.000 0.000 0.248 170 I C 2.066 178.208 176.117 0.042 0.000 1.117 170 I CA 0.999 62.382 61.300 0.137 0.000 1.404 170 I CB -0.027 38.026 38.000 0.090 0.000 1.071 170 I HN 0.216 nan 8.210 nan 0.000 0.419 171 I N -0.054 120.445 120.570 -0.119 0.000 2.286 171 I HA -0.213 3.957 4.170 0.000 0.000 0.245 171 I C 2.293 178.487 176.117 0.129 0.000 1.104 171 I CA 1.067 62.343 61.300 -0.040 0.000 1.397 171 I CB -0.558 37.347 38.000 -0.158 0.000 1.072 171 I HN 0.249 nan 8.210 nan 0.000 0.417 172 E N 0.914 121.154 120.200 0.066 0.000 2.110 172 E HA -0.272 4.078 4.350 0.000 0.000 0.193 172 E C 2.049 178.678 176.600 0.049 0.000 0.988 172 E CA 1.127 57.569 56.400 0.070 0.000 0.804 172 E CB -0.011 29.746 29.700 0.095 0.000 0.745 172 E HN 0.209 nan 8.360 nan 0.000 0.458 173 K N 1.234 121.689 120.400 0.092 0.000 2.026 173 K HA -0.130 4.190 4.320 0.000 0.000 0.208 173 K C 1.911 178.495 176.600 -0.026 0.000 1.048 173 K CA 1.466 57.789 56.287 0.060 0.000 0.929 173 K CB -0.477 32.093 32.500 0.117 0.000 0.713 173 K HN 0.088 nan 8.250 nan 0.000 0.439 174 A N -0.067 122.737 122.820 -0.026 0.000 1.873 174 A HA -0.169 4.151 4.320 0.000 0.000 0.218 174 A C 2.196 179.653 177.584 -0.211 0.000 1.193 174 A CA 1.848 53.818 52.037 -0.113 0.000 0.629 174 A CB -1.079 17.855 19.000 -0.110 0.000 0.826 174 A HN 0.364 nan 8.150 nan 0.000 0.447 175 F N 0.057 119.827 119.950 -0.301 0.000 2.065 175 F HA -0.272 4.255 4.527 0.000 0.000 0.298 175 F C 2.835 178.377 175.800 -0.430 0.000 1.112 175 F CA 2.288 59.990 58.000 -0.497 0.000 1.212 175 F CB -0.573 37.772 39.000 -1.093 0.000 0.975 175 F HN 0.306 nan 8.300 nan 0.000 0.476 176 Q N -0.125 119.558 119.800 -0.194 0.000 2.135 176 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 176 Q C 2.283 178.285 176.000 0.004 0.000 0.981 176 Q CA 1.598 57.387 55.803 -0.023 0.000 0.856 176 Q CB -0.389 28.379 28.738 0.050 0.000 0.902 176 Q HN 0.474 nan 8.270 nan 0.000 0.425 177 L N -0.218 120.973 121.223 -0.054 0.000 2.109 177 L HA -0.128 4.212 4.340 0.000 0.000 0.207 177 L C 2.468 179.333 176.870 -0.008 0.000 1.086 177 L CA 0.785 55.599 54.840 -0.044 0.000 0.760 177 L CB -0.518 41.458 42.059 -0.139 0.000 0.910 177 L HN 0.219 nan 8.230 nan 0.000 0.437 178 A N -0.555 122.228 122.820 -0.061 0.000 1.933 178 A HA -0.280 4.040 4.320 0.000 0.000 0.218 178 A C 2.237 179.830 177.584 0.015 0.000 1.175 178 A CA 1.683 53.691 52.037 -0.049 0.000 0.628 178 A CB -0.536 18.381 19.000 -0.138 0.000 0.814 178 A HN 0.474 nan 8.150 nan 0.000 0.444 179 Q N -0.111 119.716 119.800 0.045 0.000 2.226 179 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 179 Q C 1.758 177.813 176.000 0.091 0.000 0.975 179 Q CA 1.685 57.547 55.803 0.098 0.000 0.866 179 Q CB -0.315 28.519 28.738 0.160 0.000 0.915 179 Q HN 0.900 nan 8.270 nan 0.000 0.440 180 I N -3.252 117.374 120.570 0.092 0.000 3.793 180 I HA 0.145 4.315 4.170 0.000 0.000 0.315 180 I C 0.902 177.072 176.117 0.087 0.000 1.275 180 I CA -0.183 61.177 61.300 0.100 0.000 1.214 180 I CB 0.205 38.289 38.000 0.139 0.000 1.018 180 I HN -0.033 nan 8.210 nan 0.000 0.439 181 R N 1.250 121.794 120.500 0.074 0.000 2.647 181 R HA 0.468 4.808 4.340 0.000 0.000 0.124 181 R C 0.800 177.125 176.300 0.041 0.000 1.294 181 R CA -0.780 55.356 56.100 0.060 0.000 1.060 181 R CB 0.107 30.444 30.300 0.060 0.000 1.282 181 R HN 0.024 nan 8.270 nan 0.000 0.430 182 R N 1.286 121.804 120.500 0.030 0.000 2.335 182 R HA 0.101 4.441 4.340 0.000 0.000 0.223 182 R C -0.391 175.921 176.300 0.019 0.000 0.940 182 R CA 0.150 56.263 56.100 0.022 0.000 1.086 182 R CB -0.049 30.261 30.300 0.015 0.000 1.073 182 R HN 0.405 nan 8.270 nan 0.000 0.504 183 K N 0.945 121.357 120.400 0.021 0.000 3.096 183 K HA -0.207 4.113 4.320 0.000 0.000 0.266 183 K C -0.962 175.638 176.600 -0.001 0.000 1.043 183 K CA 0.967 57.267 56.287 0.021 0.000 0.758 183 K CB -1.152 31.375 32.500 0.046 0.000 1.260 183 K HN 0.209 nan 8.250 nan 0.000 0.481 184 K N 0.978 121.362 120.400 -0.026 0.000 2.613 184 K HA 0.344 4.664 4.320 0.000 0.000 0.248 184 K C -1.269 175.284 176.600 -0.078 0.000 0.959 184 K CA -0.893 55.371 56.287 -0.038 0.000 0.855 184 K CB 1.426 33.919 32.500 -0.011 0.000 1.143 184 K HN 0.040 nan 8.250 nan 0.000 0.437 185 L N 2.336 123.466 121.223 -0.155 0.000 2.313 185 L HA 0.640 4.981 4.340 0.000 0.000 0.283 185 L C -1.060 175.710 176.870 -0.167 0.000 1.013 185 L CA -0.291 54.410 54.840 -0.231 0.000 0.816 185 L CB 1.582 43.325 42.059 -0.526 0.000 1.236 185 L HN 0.695 nan 8.230 nan 0.000 0.419 186 A N 3.540 126.306 122.820 -0.090 0.000 2.273 186 A HA 0.585 4.906 4.320 0.000 0.000 0.320 186 A C -0.178 177.372 177.584 -0.057 0.000 1.358 186 A CA -0.329 51.683 52.037 -0.041 0.000 0.910 186 A CB 0.421 19.476 19.000 0.091 0.000 1.159 186 A HN 0.770 nan 8.150 nan 0.000 0.526 187 S N 2.682 118.348 115.700 -0.057 0.000 2.474 187 S HA 0.470 4.940 4.470 0.000 0.000 0.276 187 S C -0.258 174.385 174.600 0.071 0.000 1.227 187 S CA -0.275 57.986 58.200 0.101 0.000 1.050 187 S CB 0.089 63.415 63.200 0.210 0.000 0.939 187 S HN 0.644 nan 8.310 nan 0.000 0.490 188 V N 5.776 125.683 119.914 -0.012 0.000 2.459 188 V HA 0.627 4.747 4.120 0.000 0.000 0.295 188 V C -0.341 175.616 176.094 -0.229 0.000 1.029 188 V CA -0.517 61.713 62.300 -0.117 0.000 0.874 188 V CB 1.574 33.292 31.823 -0.175 0.000 0.985 188 V HN 1.073 nan 8.190 nan 0.000 0.438 189 D N 3.549 123.839 120.400 -0.185 0.000 2.946 189 D HA 0.430 5.071 4.640 0.000 0.000 0.337 189 D C -0.695 175.545 176.300 -0.099 0.000 1.332 189 D CA -0.796 53.120 54.000 -0.140 0.000 0.935 189 D CB 1.380 42.078 40.800 -0.169 0.000 1.440 189 D HN 0.206 nan 8.370 nan 0.000 0.540 190 K N -0.805 119.628 120.400 0.056 0.000 3.239 190 K HA 0.647 4.967 4.320 0.000 0.000 0.204 190 K C 0.198 176.827 176.600 0.048 0.000 1.126 190 K CA -0.025 56.282 56.287 0.035 0.000 0.948 190 K CB 0.209 32.801 32.500 0.155 0.000 0.818 190 K HN 0.507 nan 8.250 nan 0.000 0.480 191 A N 0.806 123.645 122.820 0.030 0.000 2.277 191 A HA -0.128 4.192 4.320 0.000 0.000 0.208 191 A C 1.086 178.682 177.584 0.021 0.000 1.202 191 A CA 1.289 53.346 52.037 0.034 0.000 0.762 191 A CB -0.963 18.056 19.000 0.031 0.000 0.770 191 A HN 0.750 nan 8.150 nan 0.000 0.487 192 N N -2.541 116.168 118.700 0.016 0.000 2.254 192 N HA 0.152 4.893 4.740 0.000 0.000 0.190 192 N C 0.651 176.170 175.510 0.015 0.000 1.107 192 N CA 0.725 53.781 53.050 0.010 0.000 0.869 192 N CB 0.582 39.070 38.487 0.003 0.000 0.983 192 N HN 0.092 nan 8.380 nan 0.000 0.487 193 V N 0.038 119.967 119.914 0.025 0.000 3.279 193 V HA 0.223 4.343 4.120 0.000 0.000 0.213 193 V C 0.447 176.561 176.094 0.034 0.000 1.335 193 V CA -0.208 62.108 62.300 0.027 0.000 1.317 193 V CB 0.135 31.975 31.823 0.029 0.000 1.209 193 V HN 0.125 nan 8.190 nan 0.000 0.525 194 L N 2.060 123.311 121.223 0.047 0.000 2.418 194 L HA 0.182 4.522 4.340 0.000 0.000 0.274 194 L C 1.574 178.473 176.870 0.049 0.000 1.135 194 L CA 0.236 55.104 54.840 0.046 0.000 0.870 194 L CB 0.635 42.726 42.059 0.054 0.000 1.154 194 L HN 0.327 nan 8.230 nan 0.000 0.462 195 E N 1.863 122.089 120.200 0.044 0.000 2.204 195 E HA -0.171 4.179 4.350 0.000 0.000 0.194 195 E C 1.935 178.578 176.600 0.071 0.000 0.989 195 E CA 1.598 58.027 56.400 0.049 0.000 0.824 195 E CB 0.229 29.953 29.700 0.040 0.000 0.756 195 E HN 0.754 nan 8.360 nan 0.000 0.477 196 S N -0.981 114.768 115.700 0.082 0.000 2.368 196 S HA -0.096 4.374 4.470 0.000 0.000 0.224 196 S C 2.228 176.916 174.600 0.147 0.000 1.029 196 S CA 1.119 59.394 58.200 0.124 0.000 0.988 196 S CB -0.412 62.880 63.200 0.152 0.000 0.838 196 S HN 0.145 nan 8.310 nan 0.000 0.462 197 S N 1.375 117.137 115.700 0.104 0.000 2.383 197 S HA 0.053 4.523 4.470 0.000 0.000 0.227 197 S C 2.034 176.723 174.600 0.149 0.000 1.026 197 S CA 0.554 58.821 58.200 0.110 0.000 0.981 197 S CB -0.349 62.891 63.200 0.067 0.000 0.818 197 S HN 0.405 nan 8.310 nan 0.000 0.472 198 R N 0.824 121.384 120.500 0.099 0.000 2.091 198 R HA -0.037 4.303 4.340 0.000 0.000 0.238 198 R C 2.344 178.699 176.300 0.091 0.000 1.136 198 R CA 1.406 57.550 56.100 0.075 0.000 0.959 198 R CB -0.476 29.853 30.300 0.049 0.000 0.856 198 R HN 0.451 nan 8.270 nan 0.000 0.437 199 M N -0.407 119.256 119.600 0.106 0.000 2.200 199 M HA -0.176 4.304 4.480 0.000 0.000 0.265 199 M C 2.029 178.400 176.300 0.118 0.000 1.066 199 M CA 1.423 56.776 55.300 0.088 0.000 1.127 199 M CB -0.368 32.278 32.600 0.076 0.000 1.379 199 M HN 0.268 nan 8.290 nan 0.000 0.420 200 W N 1.570 122.856 121.300 -0.025 0.000 2.333 200 W HA -0.245 4.415 4.660 0.000 0.000 0.316 200 W C 2.262 178.795 176.519 0.023 0.000 1.215 200 W CA 1.911 59.239 57.345 -0.028 0.000 1.278 200 W CB -0.798 28.636 29.460 -0.044 0.000 1.154 200 W HN 0.284 nan 8.180 nan 0.000 0.486 201 R N 0.546 121.277 120.500 0.384 0.000 2.091 201 R HA -0.194 4.146 4.340 0.000 0.000 0.238 201 R C 2.320 178.682 176.300 0.102 0.000 1.136 201 R CA 2.137 58.380 56.100 0.238 0.000 0.959 201 R CB -0.466 29.851 30.300 0.028 0.000 0.856 201 R HN 0.239 nan 8.270 nan 0.000 0.437 202 E N 0.172 120.407 120.200 0.059 0.000 2.049 202 E HA -0.238 4.112 4.350 0.000 0.000 0.198 202 E C 2.048 178.661 176.600 0.022 0.000 1.007 202 E CA 1.805 58.220 56.400 0.025 0.000 0.809 202 E CB -0.193 29.517 29.700 0.016 0.000 0.749 202 E HN 0.422 nan 8.360 nan 0.000 0.450 203 I N 1.038 121.601 120.570 -0.011 0.000 2.226 203 I HA -0.257 3.913 4.170 0.000 0.000 0.245 203 I C 2.602 178.701 176.117 -0.031 0.000 1.100 203 I CA 0.867 62.128 61.300 -0.066 0.000 1.374 203 I CB -0.394 37.506 38.000 -0.167 0.000 1.057 203 I HN 0.077 nan 8.210 nan 0.000 0.413 204 A N 0.526 123.362 122.820 0.027 0.000 1.908 204 A HA -0.274 4.046 4.320 0.000 0.000 0.218 204 A C 2.224 179.970 177.584 0.271 0.000 1.181 204 A CA 2.110 54.263 52.037 0.192 0.000 0.627 204 A CB -0.569 18.647 19.000 0.359 0.000 0.818 204 A HN 0.383 nan 8.150 nan 0.000 0.445 205 E N -0.404 119.942 120.200 0.243 0.000 2.077 205 E HA -0.103 4.248 4.350 0.000 0.000 0.193 205 E C 2.244 178.901 176.600 0.096 0.000 0.989 205 E CA 2.054 58.578 56.400 0.207 0.000 0.800 205 E CB -0.329 29.450 29.700 0.133 0.000 0.746 205 E HN 0.646 nan 8.360 nan 0.000 0.452 206 E N -0.529 119.692 120.200 0.036 0.000 2.072 206 E HA -0.160 4.191 4.350 0.000 0.000 0.191 206 E C 2.157 178.712 176.600 -0.075 0.000 0.985 206 E CA 1.774 58.163 56.400 -0.018 0.000 0.801 206 E CB -1.389 28.293 29.700 -0.030 0.000 0.750 206 E HN 0.357 nan 8.360 nan 0.000 0.452 207 T N 0.291 114.774 114.554 -0.118 0.000 2.867 207 T HA 0.109 4.459 4.350 0.000 0.000 0.268 207 T C 2.376 176.752 174.700 -0.540 0.000 1.057 207 T CA 1.242 63.167 62.100 -0.292 0.000 1.136 207 T CB -0.380 68.285 68.868 -0.338 0.000 0.874 207 T HN 0.599 nan 8.240 nan 0.000 0.466 208 A N 1.797 124.393 122.820 -0.372 0.000 1.948 208 A HA -0.124 4.196 4.320 0.000 0.000 0.220 208 A C 2.575 180.119 177.584 -0.066 0.000 1.177 208 A CA 2.495 54.440 52.037 -0.154 0.000 0.636 208 A CB -1.117 18.023 19.000 0.232 0.000 0.815 208 A HN 0.580 nan 8.150 nan 0.000 0.449 209 K N -0.982 119.375 120.400 -0.071 0.000 2.103 209 K HA -0.115 4.205 4.320 0.000 0.000 0.207 209 K C 2.302 178.835 176.600 -0.112 0.000 1.048 209 K CA 2.558 58.811 56.287 -0.056 0.000 0.930 209 K CB -1.511 30.958 32.500 -0.052 0.000 0.716 209 K HN 0.821 nan 8.250 nan 0.000 0.444 210 K N -0.316 119.963 120.400 -0.201 0.000 2.288 210 K HA 0.070 4.390 4.320 0.000 0.000 0.201 210 K C 0.528 176.792 176.600 -0.559 0.000 1.048 210 K CA 1.111 57.168 56.287 -0.383 0.000 0.956 210 K CB -0.355 31.846 32.500 -0.497 0.000 0.746 210 K HN 0.709 nan 8.250 nan 0.000 0.461 211 Y N 0.324 120.520 120.300 -0.174 0.000 2.658 211 Y HA 0.227 4.777 4.550 0.000 0.000 0.362 211 Y C -1.784 174.145 175.900 0.048 0.000 1.017 211 Y CA -2.583 55.498 58.100 -0.031 0.000 1.134 211 Y CB 1.635 40.131 38.460 0.060 0.000 1.144 211 Y HN 0.052 nan 8.280 nan 0.000 0.655 212 P HA -0.150 nan 4.420 nan 0.000 0.225 212 P C 0.441 177.811 177.300 0.116 0.000 1.148 212 P CA 1.380 64.536 63.100 0.094 0.000 0.779 212 P CB 0.401 32.123 31.700 0.037 0.000 0.780 213 D N -0.608 119.876 120.400 0.139 0.000 2.325 213 D HA 0.053 4.693 4.640 0.000 0.000 0.225 213 D C 0.204 176.588 176.300 0.140 0.000 1.096 213 D CA -0.361 53.712 54.000 0.121 0.000 0.844 213 D CB -0.278 40.584 40.800 0.104 0.000 0.925 213 D HN 0.015 nan 8.370 nan 0.000 0.513 214 V N 0.734 120.764 119.914 0.193 0.000 2.487 214 V HA 0.173 4.293 4.120 0.000 0.000 0.298 214 V C -0.096 176.078 176.094 0.133 0.000 1.028 214 V CA -1.057 61.340 62.300 0.163 0.000 0.860 214 V CB 2.073 34.027 31.823 0.218 0.000 0.991 214 V HN 0.051 nan 8.190 nan 0.000 0.427 215 E N 3.818 124.052 120.200 0.057 0.000 2.129 215 E HA 0.301 4.651 4.350 0.000 0.000 0.283 215 E C -0.987 175.606 176.600 -0.011 0.000 1.080 215 E CA -0.550 55.871 56.400 0.036 0.000 0.867 215 E CB 0.995 30.705 29.700 0.016 0.000 1.056 215 E HN 0.507 nan 8.360 nan 0.000 0.404 216 L N 3.769 124.997 121.223 0.009 0.000 2.325 216 L HA 0.443 4.783 4.340 0.000 0.000 0.279 216 L C -1.107 175.688 176.870 -0.124 0.000 1.054 216 L CA 0.056 54.847 54.840 -0.082 0.000 0.804 216 L CB 1.804 43.872 42.059 0.014 0.000 1.200 216 L HN 0.378 nan 8.230 nan 0.000 0.436 217 S N 3.199 118.767 115.700 -0.219 0.000 2.549 217 S HA 0.593 5.063 4.470 0.000 0.000 0.280 217 S C -1.325 173.099 174.600 -0.294 0.000 1.109 217 S CA -0.647 57.454 58.200 -0.165 0.000 0.905 217 S CB 1.372 64.549 63.200 -0.037 0.000 1.081 217 S HN 0.612 nan 8.310 nan 0.000 0.477 218 H N 1.855 120.964 119.070 0.064 0.000 2.511 218 H HA 0.508 5.065 4.556 0.000 0.000 0.328 218 H C -0.784 174.567 175.328 0.039 0.000 1.044 218 H CA -0.282 55.804 56.048 0.063 0.000 1.212 218 H CB 1.112 30.918 29.762 0.072 0.000 1.428 218 H HN 0.396 nan 8.280 nan 0.000 0.483 219 M N 3.119 122.784 119.600 0.107 0.000 2.535 219 M HA 0.352 4.832 4.480 0.000 0.000 0.314 219 M C -0.321 175.971 176.300 -0.014 0.000 1.153 219 M CA -0.843 54.488 55.300 0.052 0.000 0.924 219 M CB 2.720 35.354 32.600 0.057 0.000 1.710 219 M HN 0.255 nan 8.290 nan 0.000 0.451 220 L N 1.434 122.631 121.223 -0.043 0.000 2.371 220 L HA 0.170 4.510 4.340 0.000 0.000 0.272 220 L C 1.410 178.155 176.870 -0.207 0.000 1.124 220 L CA -0.272 54.497 54.840 -0.118 0.000 0.816 220 L CB 1.169 43.174 42.059 -0.090 0.000 1.129 220 L HN 0.645 nan 8.230 nan 0.000 0.448 221 V N 2.756 122.434 119.914 -0.393 0.000 2.278 221 V HA -0.342 3.779 4.120 0.000 0.000 0.251 221 V C 2.144 178.037 176.094 -0.335 0.000 1.062 221 V CA 2.744 64.718 62.300 -0.542 0.000 1.038 221 V CB -0.401 30.689 31.823 -1.222 0.000 0.646 221 V HN 1.126 nan 8.190 nan 0.000 0.447 222 D N -0.782 119.456 120.400 -0.269 0.000 2.117 222 D HA -0.154 4.486 4.640 0.000 0.000 0.197 222 D C 2.081 178.323 176.300 -0.097 0.000 0.987 222 D CA 1.883 55.788 54.000 -0.159 0.000 0.829 222 D CB -0.769 39.959 40.800 -0.120 0.000 0.961 222 D HN 0.530 nan 8.370 nan 0.000 0.460 223 S N 0.263 115.915 115.700 -0.079 0.000 2.355 223 S HA -0.117 4.353 4.470 0.000 0.000 0.222 223 S C 2.146 176.746 174.600 -0.000 0.000 1.031 223 S CA 1.736 59.920 58.200 -0.028 0.000 0.993 223 S CB -0.725 62.469 63.200 -0.011 0.000 0.859 223 S HN 0.423 nan 8.310 nan 0.000 0.453 224 T N 1.798 116.337 114.554 -0.026 0.000 2.778 224 T HA -0.143 4.208 4.350 0.000 0.000 0.269 224 T C 2.029 176.709 174.700 -0.033 0.000 1.050 224 T CA 1.422 63.513 62.100 -0.013 0.000 1.137 224 T CB -0.496 68.281 68.868 -0.151 0.000 0.860 224 T HN 0.402 nan 8.240 nan 0.000 0.468 225 S N 1.896 117.555 115.700 -0.068 0.000 2.354 225 S HA -0.169 4.301 4.470 0.000 0.000 0.219 225 S C 2.206 176.802 174.600 -0.007 0.000 1.035 225 S CA 1.917 60.084 58.200 -0.055 0.000 1.037 225 S CB -0.418 62.739 63.200 -0.071 0.000 0.956 225 S HN 0.691 nan 8.310 nan 0.000 0.428 226 M N 0.003 119.604 119.600 0.002 0.000 2.296 226 M HA 0.027 4.508 4.480 0.000 0.000 0.265 226 M C 1.951 178.280 176.300 0.050 0.000 1.064 226 M CA 1.124 56.435 55.300 0.018 0.000 1.109 226 M CB -0.490 32.114 32.600 0.006 0.000 1.396 226 M HN 0.139 nan 8.290 nan 0.000 0.430 227 Q N 1.538 121.395 119.800 0.095 0.000 2.167 227 Q HA 0.062 4.402 4.340 0.000 0.000 0.202 227 Q C 2.200 178.341 176.000 0.234 0.000 0.970 227 Q CA 1.323 57.221 55.803 0.158 0.000 0.855 227 Q CB -0.560 28.349 28.738 0.285 0.000 0.911 227 Q HN 0.645 nan 8.270 nan 0.000 0.438 228 L N -0.168 121.192 121.223 0.228 0.000 2.362 228 L HA -0.111 4.229 4.340 0.000 0.000 0.219 228 L C 1.968 178.901 176.870 0.105 0.000 1.134 228 L CA 0.639 55.593 54.840 0.190 0.000 0.807 228 L CB -0.133 41.960 42.059 0.057 0.000 0.927 228 L HN 0.178 nan 8.230 nan 0.000 0.447 229 I N -1.400 119.212 120.570 0.071 0.000 2.685 229 I HA -0.031 4.139 4.170 0.000 0.000 0.251 229 I C 2.582 178.717 176.117 0.031 0.000 1.102 229 I CA 0.751 62.076 61.300 0.041 0.000 1.442 229 I CB -0.321 37.694 38.000 0.025 0.000 1.194 229 I HN 0.050 nan 8.210 nan 0.000 0.448 230 A N 0.321 123.156 122.820 0.026 0.000 2.014 230 A HA -0.112 4.208 4.320 0.000 0.000 0.218 230 A C 1.147 178.725 177.584 -0.011 0.000 1.163 230 A CA 1.739 53.779 52.037 0.006 0.000 0.652 230 A CB -0.264 18.736 19.000 0.001 0.000 0.808 230 A HN 0.496 nan 8.150 nan 0.000 0.449 231 N N -1.912 116.780 118.700 -0.014 0.000 2.658 231 N HA 0.112 4.852 4.740 0.000 0.000 0.238 231 N C -2.407 173.046 175.510 -0.096 0.000 1.495 231 N CA -0.727 52.283 53.050 -0.067 0.000 0.883 231 N CB 0.758 39.177 38.487 -0.113 0.000 1.463 231 N HN -0.008 nan 8.380 nan 0.000 0.531 232 P HA -0.024 nan 4.420 nan 0.000 0.222 232 P C 1.354 178.686 177.300 0.053 0.000 1.147 232 P CA 0.892 64.076 63.100 0.141 0.000 0.790 232 P CB 0.066 31.845 31.700 0.132 0.000 0.780 233 G N 1.062 109.839 108.800 -0.039 0.000 2.559 233 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 233 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 233 G C 1.607 176.434 174.900 -0.121 0.000 1.126 233 G CA 0.501 45.569 45.100 -0.054 0.000 0.778 233 G HN 0.495 nan 8.290 nan 0.000 0.543 234 Q N -0.880 118.750 119.800 -0.283 0.000 2.297 234 Q HA 0.082 4.423 4.340 0.000 0.000 0.204 234 Q C 0.292 176.073 176.000 -0.364 0.000 0.962 234 Q CA 0.162 55.736 55.803 -0.382 0.000 0.879 234 Q CB -0.224 28.172 28.738 -0.569 0.000 0.947 234 Q HN 0.322 nan 8.270 nan 0.000 0.462 235 F N 1.051 120.982 119.950 -0.031 0.000 2.380 235 F HA 0.233 4.760 4.527 0.000 0.000 0.325 235 F C 0.912 176.691 175.800 -0.035 0.000 1.136 235 F CA -0.635 57.343 58.000 -0.037 0.000 1.171 235 F CB 0.895 39.874 39.000 -0.036 0.000 1.230 235 F HN 0.007 nan 8.300 nan 0.000 0.554 236 D N -0.459 120.051 120.400 0.184 0.000 3.093 236 D HA 0.160 4.800 4.640 0.000 0.000 0.206 236 D C -1.052 175.279 176.300 0.051 0.000 1.512 236 D CA 0.600 54.648 54.000 0.079 0.000 1.420 236 D CB 0.390 41.212 40.800 0.036 0.000 1.166 236 D HN 0.095 nan 8.370 nan 0.000 0.285 237 V N 2.336 122.258 119.914 0.014 0.000 2.444 237 V HA 0.465 4.585 4.120 0.000 0.000 0.294 237 V C -0.190 175.865 176.094 -0.064 0.000 1.022 237 V CA -0.639 61.637 62.300 -0.039 0.000 0.850 237 V CB 1.608 33.381 31.823 -0.083 0.000 0.992 237 V HN 0.184 nan 8.190 nan 0.000 0.426 238 I N 4.939 125.455 120.570 -0.090 0.000 2.460 238 I HA 0.653 4.823 4.170 0.000 0.000 0.298 238 I C -0.614 175.459 176.117 -0.072 0.000 0.989 238 I CA -0.905 60.318 61.300 -0.128 0.000 1.173 238 I CB 2.094 39.944 38.000 -0.250 0.000 1.338 238 I HN 0.358 nan 8.210 nan 0.000 0.456 239 V N 4.854 124.756 119.914 -0.019 0.000 2.760 239 V HA 0.770 4.890 4.120 0.000 0.000 0.309 239 V C -0.706 175.491 176.094 0.171 0.000 1.077 239 V CA 0.127 62.485 62.300 0.096 0.000 0.910 239 V CB 2.335 34.237 31.823 0.131 0.000 1.008 239 V HN 0.925 nan 8.190 nan 0.000 0.424 240 T N 3.241 117.901 114.554 0.176 0.000 2.733 240 T HA 0.429 4.779 4.350 0.000 0.000 0.312 240 T C -1.209 173.422 174.700 -0.115 0.000 1.590 240 T CA -0.020 62.001 62.100 -0.132 0.000 1.005 240 T CB 1.645 70.432 68.868 -0.135 0.000 1.528 240 T HN 1.129 nan 8.240 nan 0.000 0.496 241 E N 2.306 122.178 120.200 -0.547 0.000 2.409 241 E HA 0.331 4.681 4.350 0.000 0.000 0.257 241 E C 1.188 177.761 176.600 -0.045 0.000 1.150 241 E CA -0.430 55.855 56.400 -0.191 0.000 0.942 241 E CB 0.346 29.839 29.700 -0.346 0.000 0.979 241 E HN 0.461 nan 8.360 nan 0.000 0.447 242 N N 0.798 119.547 118.700 0.082 0.000 2.090 242 N HA -0.308 4.432 4.740 0.000 0.000 0.196 242 N C 1.413 176.835 175.510 -0.147 0.000 1.017 242 N CA 2.268 55.321 53.050 0.005 0.000 0.890 242 N CB -0.474 37.980 38.487 -0.054 0.000 1.080 242 N HN 0.766 nan 8.380 nan 0.000 0.576 243 M N 0.079 119.380 119.600 -0.498 0.000 2.113 243 M HA -0.183 4.297 4.480 0.000 0.000 0.255 243 M C 1.874 178.135 176.300 -0.065 0.000 1.073 243 M CA 1.583 56.601 55.300 -0.471 0.000 1.091 243 M CB -0.859 31.361 32.600 -0.634 0.000 1.309 243 M HN 0.214 nan 8.290 nan 0.000 0.407 244 F N -0.274 119.582 119.950 -0.156 0.000 2.075 244 F HA 0.038 4.565 4.527 0.000 0.000 0.297 244 F C 2.593 178.336 175.800 -0.096 0.000 1.113 244 F CA 1.286 59.205 58.000 -0.136 0.000 1.218 244 F CB -1.971 36.910 39.000 -0.199 0.000 0.984 244 F HN 0.307 nan 8.300 nan 0.000 0.472 245 G N -0.912 107.960 108.800 0.119 0.000 2.432 245 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 245 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 245 G C 1.413 176.356 174.900 0.072 0.000 1.135 245 G CA 1.096 46.236 45.100 0.066 0.000 0.767 245 G HN 0.324 nan 8.290 nan 0.000 0.550 246 D N 0.687 121.151 120.400 0.106 0.000 2.097 246 D HA -0.083 4.557 4.640 0.000 0.000 0.195 246 D C 2.545 178.896 176.300 0.085 0.000 0.989 246 D CA 0.685 54.758 54.000 0.123 0.000 0.827 246 D CB -0.200 40.734 40.800 0.224 0.000 0.966 246 D HN 0.374 nan 8.370 nan 0.000 0.456 247 I N 0.137 120.760 120.570 0.087 0.000 2.110 247 I HA -0.239 3.931 4.170 0.000 0.000 0.236 247 I C 2.568 178.697 176.117 0.020 0.000 1.068 247 I CA 0.657 61.991 61.300 0.056 0.000 1.333 247 I CB -0.456 37.582 38.000 0.062 0.000 1.054 247 I HN 0.057 nan 8.210 nan 0.000 0.402 248 L N 0.310 121.533 121.223 0.000 0.000 2.051 248 L HA -0.258 4.082 4.340 0.000 0.000 0.214 248 L C 2.760 179.611 176.870 -0.031 0.000 1.076 248 L CA 1.378 56.193 54.840 -0.043 0.000 0.758 248 L CB -0.797 41.209 42.059 -0.087 0.000 0.890 248 L HN 0.252 nan 8.230 nan 0.000 0.433 249 S N -0.260 115.436 115.700 -0.008 0.000 2.353 249 S HA -0.213 4.257 4.470 0.000 0.000 0.222 249 S C 1.577 176.181 174.600 0.007 0.000 1.035 249 S CA 1.685 59.885 58.200 -0.001 0.000 1.025 249 S CB -0.311 62.899 63.200 0.017 0.000 0.902 249 S HN 0.442 nan 8.310 nan 0.000 0.440 250 D N 0.769 121.179 120.400 0.016 0.000 2.117 250 D HA -0.090 4.550 4.640 0.000 0.000 0.197 250 D C 2.003 178.311 176.300 0.013 0.000 0.987 250 D CA 0.894 54.905 54.000 0.019 0.000 0.829 250 D CB -0.307 40.507 40.800 0.024 0.000 0.961 250 D HN 0.502 nan 8.370 nan 0.000 0.460 251 E N 0.218 120.420 120.200 0.005 0.000 2.038 251 E HA -0.183 4.167 4.350 0.000 0.000 0.195 251 E C 1.905 178.507 176.600 0.004 0.000 1.000 251 E CA 1.146 57.547 56.400 0.001 0.000 0.803 251 E CB -0.077 29.616 29.700 -0.012 0.000 0.750 251 E HN 0.179 nan 8.360 nan 0.000 0.448 252 A N 0.387 123.204 122.820 -0.005 0.000 2.125 252 A HA -0.134 4.187 4.320 0.000 0.000 0.219 252 A C 2.237 179.831 177.584 0.017 0.000 1.156 252 A CA 1.475 53.514 52.037 0.002 0.000 0.671 252 A CB -0.364 18.625 19.000 -0.017 0.000 0.794 252 A HN 0.258 nan 8.150 nan 0.000 0.459 253 S N -0.314 115.398 115.700 0.020 0.000 2.368 253 S HA -0.169 4.301 4.470 0.000 0.000 0.225 253 S C 1.975 176.597 174.600 0.037 0.000 1.030 253 S CA 1.743 59.962 58.200 0.032 0.000 0.999 253 S CB -0.661 62.559 63.200 0.033 0.000 0.844 253 S HN 0.912 nan 8.310 nan 0.000 0.459 254 V N 1.843 121.775 119.914 0.031 0.000 2.788 254 V HA 0.039 4.159 4.120 0.000 0.000 0.251 254 V C 2.107 178.220 176.094 0.032 0.000 1.068 254 V CA 0.964 63.282 62.300 0.031 0.000 1.090 254 V CB -1.320 30.518 31.823 0.026 0.000 0.710 254 V HN 0.621 nan 8.190 nan 0.000 0.467 255 I N 2.067 122.655 120.570 0.029 0.000 2.229 255 I HA -0.243 3.927 4.170 0.000 0.000 0.250 255 I C 2.196 178.332 176.117 0.031 0.000 1.096 255 I CA 2.619 63.936 61.300 0.029 0.000 1.358 255 I CB -1.231 36.788 38.000 0.031 0.000 1.047 255 I HN 0.492 nan 8.210 nan 0.000 0.422 256 T N -2.172 112.404 114.554 0.037 0.000 3.060 256 T HA 0.457 4.807 4.350 0.000 0.000 0.249 256 T C 1.503 176.238 174.700 0.059 0.000 1.079 256 T CA 0.261 62.386 62.100 0.042 0.000 1.013 256 T CB 0.227 69.117 68.868 0.037 0.000 0.975 256 T HN 0.851 nan 8.240 nan 0.000 0.518 257 G N 1.815 110.648 108.800 0.054 0.000 2.176 257 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 257 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 257 G C 0.666 175.610 174.900 0.073 0.000 1.024 257 G CA 0.520 45.653 45.100 0.055 0.000 0.755 257 G HN 1.126 nan 8.290 nan 0.000 0.507 258 S N -1.552 114.203 115.700 0.091 0.000 2.629 258 S HA 0.457 4.927 4.470 0.000 0.000 0.236 258 S C 0.741 175.396 174.600 0.092 0.000 1.010 258 S CA 0.250 58.519 58.200 0.115 0.000 0.981 258 S CB 0.704 64.028 63.200 0.208 0.000 0.919 258 S HN 1.275 nan 8.310 nan 0.000 0.514 259 L N 2.977 124.244 121.223 0.073 0.000 2.654 259 L HA 0.503 4.843 4.340 0.000 0.000 0.271 259 L C 0.973 177.881 176.870 0.063 0.000 1.169 259 L CA 1.765 56.645 54.840 0.067 0.000 0.947 259 L CB -0.449 41.642 42.059 0.053 0.000 1.232 259 L HN 0.510 nan 8.230 nan 0.000 0.486 260 G N 3.923 112.770 108.800 0.078 0.000 2.738 260 G HA2 -0.183 3.777 3.960 0.000 0.000 0.195 260 G HA3 -0.183 3.777 3.960 0.000 0.000 0.195 260 G C 0.439 175.384 174.900 0.075 0.000 1.001 260 G CA 0.190 45.329 45.100 0.065 0.000 0.759 260 G HN 0.832 nan 8.290 nan 0.000 0.494 261 M N 0.079 119.732 119.600 0.088 0.000 2.410 261 M HA 0.615 5.095 4.480 0.000 0.000 0.376 261 M C -0.204 176.168 176.300 0.119 0.000 1.051 261 M CA -0.256 55.096 55.300 0.088 0.000 0.949 261 M CB 0.488 33.106 32.600 0.030 0.000 1.577 261 M HN -0.061 nan 8.290 nan 0.000 0.560 262 L N 4.755 126.053 121.223 0.124 0.000 2.319 262 L HA 0.539 4.880 4.340 0.000 0.000 0.280 262 L C -2.232 174.700 176.870 0.104 0.000 1.099 262 L CA -1.549 53.361 54.840 0.117 0.000 0.828 262 L CB 0.898 43.015 42.059 0.096 0.000 1.150 262 L HN 0.080 nan 8.230 nan 0.000 0.442 263 P HA 0.359 nan 4.420 nan 0.000 0.289 263 P C -1.335 176.012 177.300 0.078 0.000 1.293 263 P CA -0.488 62.666 63.100 0.090 0.000 0.897 263 P CB 2.248 34.016 31.700 0.113 0.000 1.166 264 S N -0.104 115.631 115.700 0.060 0.000 2.697 264 S HA 0.950 5.420 4.470 0.000 0.000 0.289 264 S C -1.214 173.395 174.600 0.015 0.000 1.149 264 S CA -0.878 57.341 58.200 0.031 0.000 0.850 264 S CB 1.493 64.692 63.200 -0.003 0.000 1.151 264 S HN 0.733 nan 8.310 nan 0.000 0.491 265 A N 0.581 123.360 122.820 -0.069 0.000 2.555 265 A HA 0.705 5.025 4.320 0.000 0.000 0.297 265 A C -0.964 176.446 177.584 -0.289 0.000 1.060 265 A CA -0.690 51.203 52.037 -0.241 0.000 0.710 265 A CB 1.220 20.103 19.000 -0.195 0.000 1.282 265 A HN 0.924 nan 8.150 nan 0.000 0.399 266 S N 1.911 117.381 115.700 -0.383 0.000 2.474 266 S HA 0.714 5.184 4.470 0.000 0.000 0.321 266 S C -0.248 174.107 174.600 -0.408 0.000 1.080 266 S CA -0.409 57.607 58.200 -0.308 0.000 1.106 266 S CB 0.492 63.571 63.200 -0.201 0.000 0.984 266 S HN 0.571 nan 8.310 nan 0.000 0.464 267 L N 3.067 124.045 121.223 -0.408 0.000 2.260 267 L HA 0.762 5.102 4.340 0.000 0.000 0.265 267 L C 0.424 176.961 176.870 -0.555 0.000 1.015 267 L CA -1.189 53.395 54.840 -0.428 0.000 0.826 267 L CB 1.347 43.170 42.059 -0.393 0.000 1.373 267 L HN 0.649 nan 8.230 nan 0.000 0.450 268 R N -1.799 118.429 120.500 -0.455 0.000 3.041 268 R HA 0.452 4.793 4.340 0.000 0.000 0.254 268 R C 0.179 176.388 176.300 -0.151 0.000 1.244 268 R CA -0.646 55.147 56.100 -0.513 0.000 1.023 268 R CB 0.870 31.164 30.300 -0.010 0.000 1.332 268 R HN 0.358 nan 8.270 nan 0.000 0.463 269 S N 0.141 116.023 115.700 0.303 0.000 2.528 269 S HA -0.121 4.349 4.470 0.000 0.000 0.244 269 S C -0.029 174.653 174.600 0.136 0.000 0.982 269 S CA 1.635 60.003 58.200 0.280 0.000 0.953 269 S CB -0.788 62.581 63.200 0.281 0.000 0.754 269 S HN 0.638 nan 8.310 nan 0.000 0.529 270 D N -1.059 119.400 120.400 0.098 0.000 2.714 270 D HA 0.311 4.952 4.640 0.000 0.000 0.278 270 D C 0.663 177.001 176.300 0.063 0.000 1.102 270 D CA -0.976 53.075 54.000 0.085 0.000 1.108 270 D CB 0.426 41.283 40.800 0.095 0.000 1.444 270 D HN -0.356 nan 8.370 nan 0.000 0.568 271 R N -0.860 119.675 120.500 0.058 0.000 2.241 271 R HA 0.038 4.378 4.340 0.000 0.000 0.224 271 R C 0.348 176.648 176.300 -0.000 0.000 1.101 271 R CA 0.102 56.209 56.100 0.012 0.000 0.995 271 R CB -1.020 29.266 30.300 -0.023 0.000 0.870 271 R HN 0.453 nan 8.270 nan 0.000 0.463 272 F N 0.601 120.514 119.950 -0.061 0.000 2.471 272 F HA 0.389 4.916 4.527 0.000 0.000 0.353 272 F C 0.627 176.398 175.800 -0.049 0.000 1.113 272 F CA 0.231 58.201 58.000 -0.051 0.000 1.262 272 F CB 0.862 39.843 39.000 -0.031 0.000 1.146 272 F HN 0.025 nan 8.300 nan 0.000 0.578 273 G N 5.557 113.730 108.800 -1.046 0.000 2.646 273 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 273 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 273 G C -2.136 172.227 174.900 -0.896 0.000 1.445 273 G CA -1.059 43.527 45.100 -0.857 0.000 0.814 273 G HN 0.804 nan 8.290 nan 0.000 0.495 274 M N 0.937 120.059 119.600 -0.797 0.000 2.243 274 M HA 0.704 5.184 4.480 0.000 0.000 0.324 274 M C -1.845 174.077 176.300 -0.630 0.000 1.031 274 M CA -0.820 54.196 55.300 -0.473 0.000 0.949 274 M CB 1.472 33.914 32.600 -0.264 0.000 1.615 274 M HN 0.509 nan 8.290 nan 0.000 0.430 275 Y N 3.222 123.471 120.300 -0.085 0.000 2.350 275 Y HA 0.552 5.103 4.550 0.000 0.000 0.338 275 Y C -0.289 175.595 175.900 -0.026 0.000 0.961 275 Y CA -0.680 57.397 58.100 -0.038 0.000 1.100 275 Y CB 1.369 39.824 38.460 -0.009 0.000 1.179 275 Y HN 0.595 nan 8.280 nan 0.000 0.454 276 E N 4.384 124.625 120.200 0.068 0.000 2.390 276 E HA 0.488 4.839 4.350 0.000 0.000 0.277 276 E C -3.446 173.144 176.600 -0.017 0.000 0.939 276 E CA -2.457 53.950 56.400 0.012 0.000 0.769 276 E CB 3.328 33.008 29.700 -0.035 0.000 1.251 276 E HN 0.214 nan 8.360 nan 0.000 0.450 277 P HA 0.038 nan 4.420 nan 0.000 0.274 277 P C 0.959 178.157 177.300 -0.170 0.000 1.231 277 P CA -0.405 62.625 63.100 -0.116 0.000 0.790 277 P CB 1.473 33.026 31.700 -0.245 0.000 0.951 278 V N 1.105 120.984 119.914 -0.060 0.000 2.626 278 V HA -0.160 3.960 4.120 0.000 0.000 0.252 278 V C 1.418 177.498 176.094 -0.023 0.000 1.067 278 V CA 1.508 63.793 62.300 -0.025 0.000 1.081 278 V CB -2.087 29.757 31.823 0.035 0.000 0.686 278 V HN 0.745 nan 8.190 nan 0.000 0.468 279 H N -0.215 118.872 119.070 0.029 0.000 2.757 279 H HA 0.492 5.048 4.556 0.000 0.000 0.370 279 H C 0.732 176.075 175.328 0.025 0.000 1.172 279 H CA 0.093 56.157 56.048 0.025 0.000 1.426 279 H CB 0.181 29.958 29.762 0.024 0.000 1.438 279 H HN 0.116 nan 8.280 nan 0.000 0.612 280 G N -0.072 108.849 108.800 0.201 0.000 2.489 280 G HA2 0.183 4.143 3.960 0.000 0.000 0.271 280 G HA3 0.183 4.143 3.960 0.000 0.000 0.271 280 G C 0.897 175.917 174.900 0.200 0.000 1.427 280 G CA -0.239 44.941 45.100 0.134 0.000 1.057 280 G HN 0.823 nan 8.290 nan 0.000 0.532 281 S N -1.058 114.720 115.700 0.130 0.000 2.414 281 S HA 0.270 4.740 4.470 0.000 0.000 0.227 281 S C 1.634 176.304 174.600 0.117 0.000 1.022 281 S CA 1.199 59.477 58.200 0.129 0.000 0.958 281 S CB -0.378 62.892 63.200 0.117 0.000 0.797 281 S HN 2.209 nan 8.310 nan 0.000 0.493 282 A N 2.702 125.577 122.820 0.091 0.000 2.251 282 A HA -0.094 4.226 4.320 0.000 0.000 0.283 282 A C -0.416 177.193 177.584 0.043 0.000 1.415 282 A CA 0.584 52.653 52.037 0.053 0.000 0.742 282 A CB -1.769 17.249 19.000 0.030 0.000 1.151 282 A HN 0.544 nan 8.150 nan 0.000 0.354 283 P HA -0.214 nan 4.420 nan 0.000 0.215 283 P C 0.995 178.302 177.300 0.011 0.000 1.157 283 P CA 1.756 64.876 63.100 0.033 0.000 0.863 283 P CB -0.212 31.502 31.700 0.022 0.000 0.787 284 D N -0.285 120.116 120.400 0.001 0.000 2.271 284 D HA -0.163 4.477 4.640 0.000 0.000 0.207 284 D C 1.716 178.013 176.300 -0.005 0.000 0.983 284 D CA 0.958 54.955 54.000 -0.006 0.000 0.878 284 D CB -0.958 39.837 40.800 -0.009 0.000 0.920 284 D HN 0.170 nan 8.370 nan 0.000 0.479 285 I N 0.630 121.199 120.570 -0.001 0.000 3.228 285 I HA 0.177 4.347 4.170 0.000 0.000 0.279 285 I C 1.170 177.286 176.117 -0.003 0.000 1.221 285 I CA -0.408 60.888 61.300 -0.007 0.000 1.458 285 I CB -1.403 36.588 38.000 -0.015 0.000 1.105 285 I HN -0.013 nan 8.210 nan 0.000 0.445 286 A N 0.764 123.589 122.820 0.008 0.000 2.565 286 A HA 0.337 4.657 4.320 0.000 0.000 0.237 286 A C 1.660 179.249 177.584 0.007 0.000 1.053 286 A CA 1.007 53.053 52.037 0.014 0.000 0.755 286 A CB -0.440 18.577 19.000 0.029 0.000 0.980 286 A HN 0.757 nan 8.150 nan 0.000 0.506 287 G N 1.100 109.903 108.800 0.006 0.000 2.328 287 G HA2 -0.350 3.611 3.960 0.000 0.000 0.256 287 G HA3 -0.350 3.611 3.960 0.000 0.000 0.256 287 G C 0.771 175.669 174.900 -0.004 0.000 1.014 287 G CA 0.834 45.935 45.100 0.002 0.000 0.620 287 G HN 0.874 nan 8.290 nan 0.000 0.530 288 Q N 0.575 120.371 119.800 -0.006 0.000 2.431 288 Q HA 0.369 4.709 4.340 0.000 0.000 0.210 288 Q C 1.848 177.840 176.000 -0.013 0.000 0.958 288 Q CA 0.514 56.311 55.803 -0.010 0.000 0.957 288 Q CB -0.092 28.640 28.738 -0.010 0.000 1.007 288 Q HN 1.534 nan 8.270 nan 0.000 0.511 289 G N 2.672 111.463 108.800 -0.014 0.000 2.258 289 G HA2 -0.333 3.627 3.960 0.000 0.000 0.274 289 G HA3 -0.333 3.627 3.960 0.000 0.000 0.274 289 G C 0.452 175.338 174.900 -0.023 0.000 1.021 289 G CA 1.170 46.259 45.100 -0.019 0.000 0.798 289 G HN 0.544 nan 8.290 nan 0.000 0.507 290 K N -1.331 119.054 120.400 -0.025 0.000 2.564 290 K HA 0.731 5.051 4.320 0.000 0.000 0.205 290 K C 0.707 177.280 176.600 -0.045 0.000 1.053 290 K CA 0.162 56.431 56.287 -0.030 0.000 1.072 290 K CB 0.972 33.457 32.500 -0.024 0.000 0.822 290 K HN 0.712 nan 8.250 nan 0.000 0.497 291 A N 1.551 124.341 122.820 -0.051 0.000 2.327 291 A HA 0.227 4.547 4.320 0.000 0.000 0.283 291 A C -0.567 176.962 177.584 -0.091 0.000 1.127 291 A CA -0.669 51.318 52.037 -0.084 0.000 0.810 291 A CB 0.373 19.335 19.000 -0.062 0.000 1.066 291 A HN 0.386 nan 8.150 nan 0.000 0.492 292 N N 3.011 121.623 118.700 -0.147 0.000 2.406 292 N HA 0.194 4.934 4.740 0.000 0.000 0.251 292 N C -1.756 173.715 175.510 -0.066 0.000 1.069 292 N CA -1.792 51.194 53.050 -0.107 0.000 0.947 292 N CB 1.310 39.727 38.487 -0.116 0.000 1.111 292 N HN 0.368 nan 8.380 nan 0.000 0.497 293 P HA -0.015 nan 4.420 nan 0.000 0.231 293 P C 1.543 178.863 177.300 0.032 0.000 1.168 293 P CA 0.384 63.495 63.100 0.019 0.000 0.779 293 P CB 0.612 32.309 31.700 -0.005 0.000 0.844 294 L N -0.063 121.166 121.223 0.010 0.000 2.013 294 L HA -0.144 4.196 4.340 0.000 0.000 0.212 294 L C 2.865 179.764 176.870 0.049 0.000 1.073 294 L CA 2.069 56.913 54.840 0.006 0.000 0.753 294 L CB -1.851 40.187 42.059 -0.034 0.000 0.890 294 L HN 0.061 nan 8.230 nan 0.000 0.432 295 G N -0.544 108.314 108.800 0.097 0.000 2.476 295 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 295 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 295 G C 1.568 176.537 174.900 0.115 0.000 1.164 295 G CA 1.477 46.663 45.100 0.143 0.000 0.768 295 G HN 0.350 nan 8.290 nan 0.000 0.560 296 T N 0.731 115.359 114.554 0.124 0.000 2.857 296 T HA -0.048 4.302 4.350 0.000 0.000 0.266 296 T C 2.534 177.271 174.700 0.061 0.000 1.048 296 T CA 1.019 63.169 62.100 0.083 0.000 1.139 296 T CB -0.187 68.733 68.868 0.087 0.000 0.874 296 T HN 0.072 nan 8.240 nan 0.000 0.455 297 V N 1.669 121.612 119.914 0.048 0.000 2.407 297 V HA -0.111 4.009 4.120 0.000 0.000 0.248 297 V C 2.463 178.575 176.094 0.029 0.000 1.055 297 V CA 1.387 63.703 62.300 0.026 0.000 1.049 297 V CB -0.711 31.118 31.823 0.010 0.000 0.662 297 V HN 0.439 nan 8.190 nan 0.000 0.455 298 L N -0.318 120.933 121.223 0.048 0.000 2.056 298 L HA -0.124 4.216 4.340 0.000 0.000 0.207 298 L C 2.650 179.558 176.870 0.064 0.000 1.078 298 L CA 1.503 56.379 54.840 0.060 0.000 0.749 298 L CB -0.591 41.523 42.059 0.092 0.000 0.901 298 L HN 0.320 nan 8.230 nan 0.000 0.433 299 S N 0.209 115.959 115.700 0.083 0.000 2.383 299 S HA -0.229 4.241 4.470 0.000 0.000 0.229 299 S C 2.187 176.816 174.600 0.048 0.000 1.030 299 S CA 1.294 59.568 58.200 0.123 0.000 1.002 299 S CB -0.343 62.937 63.200 0.134 0.000 0.829 299 S HN 0.518 nan 8.310 nan 0.000 0.467 300 A N 1.593 124.420 122.820 0.012 0.000 1.902 300 A HA 0.073 4.393 4.320 0.000 0.000 0.217 300 A C 2.379 179.904 177.584 -0.098 0.000 1.181 300 A CA 1.757 53.769 52.037 -0.042 0.000 0.623 300 A CB -1.101 17.899 19.000 -0.000 0.000 0.818 300 A HN 0.534 nan 8.150 nan 0.000 0.443 301 A N -0.364 122.419 122.820 -0.061 0.000 1.902 301 A HA -0.012 4.308 4.320 0.000 0.000 0.217 301 A C 2.163 179.660 177.584 -0.145 0.000 1.181 301 A CA 1.406 53.395 52.037 -0.081 0.000 0.623 301 A CB -0.571 18.404 19.000 -0.041 0.000 0.818 301 A HN 0.471 nan 8.150 nan 0.000 0.443 302 L N -1.188 119.969 121.223 -0.111 0.000 2.046 302 L HA -0.219 4.121 4.340 0.000 0.000 0.208 302 L C 2.833 179.522 176.870 -0.301 0.000 1.077 302 L CA 1.742 56.518 54.840 -0.106 0.000 0.747 302 L CB -0.436 41.766 42.059 0.239 0.000 0.896 302 L HN 0.563 nan 8.230 nan 0.000 0.432 303 M N -0.123 119.051 119.600 -0.709 0.000 2.065 303 M HA -0.263 4.218 4.480 0.000 0.000 0.259 303 M C 2.308 178.381 176.300 -0.379 0.000 1.069 303 M CA 1.943 56.481 55.300 -1.270 0.000 1.110 303 M CB -0.106 31.881 32.600 -1.022 0.000 1.328 303 M HN 0.208 nan 8.290 nan 0.000 0.405 304 L N -0.602 120.531 121.223 -0.149 0.000 2.083 304 L HA -0.235 4.105 4.340 0.000 0.000 0.209 304 L C 2.740 179.599 176.870 -0.017 0.000 1.083 304 L CA 1.355 56.224 54.840 0.047 0.000 0.752 304 L CB -0.701 41.343 42.059 -0.025 0.000 0.899 304 L HN 0.410 nan 8.230 nan 0.000 0.433 305 R N -0.631 119.754 120.500 -0.192 0.000 2.055 305 R HA -0.163 4.177 4.340 0.000 0.000 0.228 305 R C 2.353 178.518 176.300 -0.224 0.000 1.143 305 R CA 1.590 57.510 56.100 -0.299 0.000 0.945 305 R CB -0.230 29.699 30.300 -0.618 0.000 0.841 305 R HN 0.188 nan 8.270 nan 0.000 0.429 306 Y N -0.170 120.142 120.300 0.019 0.000 2.420 306 Y HA 0.144 4.694 4.550 0.000 0.000 0.292 306 Y C 2.445 178.335 175.900 -0.017 0.000 1.119 306 Y CA 0.599 58.725 58.100 0.043 0.000 1.229 306 Y CB 0.046 38.585 38.460 0.131 0.000 1.026 306 Y HN 0.076 nan 8.280 nan 0.000 0.554 307 S N -1.313 114.379 115.700 -0.014 0.000 2.460 307 S HA 0.083 4.553 4.470 0.000 0.000 0.226 307 S C 1.130 175.413 174.600 -0.527 0.000 1.057 307 S CA 0.415 58.414 58.200 -0.335 0.000 0.948 307 S CB -0.113 62.703 63.200 -0.640 0.000 0.822 307 S HN 0.305 nan 8.310 nan 0.000 0.512 308 F N 0.906 120.868 119.950 0.020 0.000 2.721 308 F HA 0.369 4.896 4.527 0.000 0.000 0.301 308 F C 1.826 177.643 175.800 0.028 0.000 1.096 308 F CA 0.177 58.192 58.000 0.025 0.000 1.308 308 F CB -0.197 38.811 39.000 0.013 0.000 1.086 308 F HN 0.299 nan 8.300 nan 0.000 0.587 309 G N 0.831 109.708 108.800 0.129 0.000 2.166 309 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 309 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 309 G C 0.468 175.415 174.900 0.079 0.000 0.986 309 G CA 0.338 45.492 45.100 0.089 0.000 0.683 309 G HN 0.647 nan 8.290 nan 0.000 0.527 310 L N -1.091 120.190 121.223 0.098 0.000 2.376 310 L HA 0.836 5.176 4.340 0.000 0.000 0.250 310 L C 1.694 178.560 176.870 -0.007 0.000 1.335 310 L CA 1.765 56.637 54.840 0.053 0.000 1.214 310 L CB -1.720 40.364 42.059 0.042 0.000 1.395 310 L HN 1.084 nan 8.230 nan 0.000 0.424 311 E N 1.173 121.368 120.200 -0.007 0.000 2.051 311 E HA -0.167 4.183 4.350 0.000 0.000 0.192 311 E C 2.466 179.047 176.600 -0.033 0.000 0.991 311 E CA 2.171 58.553 56.400 -0.031 0.000 0.799 311 E CB -0.600 29.092 29.700 -0.014 0.000 0.748 311 E HN 1.109 nan 8.360 nan 0.000 0.449 312 K N 0.643 121.029 120.400 -0.022 0.000 2.103 312 K HA -0.167 4.153 4.320 0.000 0.000 0.207 312 K C 2.183 178.757 176.600 -0.044 0.000 1.048 312 K CA 1.873 58.144 56.287 -0.026 0.000 0.930 312 K CB -0.522 31.967 32.500 -0.019 0.000 0.716 312 K HN 0.547 nan 8.250 nan 0.000 0.444 313 E N -0.060 120.102 120.200 -0.063 0.000 2.072 313 E HA 0.075 4.425 4.350 0.000 0.000 0.191 313 E C 2.392 178.951 176.600 -0.068 0.000 0.985 313 E CA 1.299 57.648 56.400 -0.085 0.000 0.801 313 E CB -0.286 29.335 29.700 -0.132 0.000 0.750 313 E HN 0.584 nan 8.360 nan 0.000 0.452 314 A N 1.029 123.809 122.820 -0.068 0.000 1.902 314 A HA -0.083 4.237 4.320 0.000 0.000 0.217 314 A C 2.375 179.932 177.584 -0.046 0.000 1.181 314 A CA 1.811 53.806 52.037 -0.070 0.000 0.623 314 A CB -0.926 18.009 19.000 -0.108 0.000 0.818 314 A HN 0.282 nan 8.150 nan 0.000 0.443 315 A N 0.084 122.880 122.820 -0.040 0.000 1.892 315 A HA 0.048 4.369 4.320 0.000 0.000 0.218 315 A C 2.542 180.120 177.584 -0.010 0.000 1.188 315 A CA 2.513 54.538 52.037 -0.020 0.000 0.631 315 A CB -1.189 17.801 19.000 -0.016 0.000 0.822 315 A HN 1.160 nan 8.150 nan 0.000 0.447 316 A N -0.139 122.669 122.820 -0.020 0.000 1.908 316 A HA -0.137 4.183 4.320 0.000 0.000 0.218 316 A C 2.148 179.725 177.584 -0.011 0.000 1.181 316 A CA 1.671 53.699 52.037 -0.016 0.000 0.627 316 A CB -0.667 18.316 19.000 -0.029 0.000 0.818 316 A HN 0.541 nan 8.150 nan 0.000 0.445 317 I N -0.491 120.069 120.570 -0.017 0.000 2.142 317 I HA -0.275 3.895 4.170 0.000 0.000 0.240 317 I C 2.482 178.605 176.117 0.010 0.000 1.078 317 I CA 1.803 63.097 61.300 -0.010 0.000 1.343 317 I CB -0.619 37.371 38.000 -0.017 0.000 1.046 317 I HN 0.433 nan 8.210 nan 0.000 0.405 318 E N 0.703 120.917 120.200 0.023 0.000 2.110 318 E HA -0.276 4.074 4.350 0.000 0.000 0.193 318 E C 2.021 178.667 176.600 0.078 0.000 0.988 318 E CA 1.071 57.511 56.400 0.066 0.000 0.804 318 E CB -0.065 29.677 29.700 0.071 0.000 0.745 318 E HN 0.220 nan 8.360 nan 0.000 0.458 319 K N 1.514 121.943 120.400 0.048 0.000 2.002 319 K HA -0.094 4.226 4.320 0.000 0.000 0.209 319 K C 1.965 178.587 176.600 0.036 0.000 1.048 319 K CA 1.596 57.911 56.287 0.047 0.000 0.930 319 K CB -0.661 31.856 32.500 0.027 0.000 0.714 319 K HN 0.078 nan 8.250 nan 0.000 0.438 320 A N 0.348 123.178 122.820 0.017 0.000 1.903 320 A HA -0.180 4.140 4.320 0.000 0.000 0.219 320 A C 2.370 179.952 177.584 -0.002 0.000 1.191 320 A CA 2.288 54.328 52.037 0.006 0.000 0.638 320 A CB -1.047 17.950 19.000 -0.005 0.000 0.823 320 A HN 0.152 nan 8.150 nan 0.000 0.451 321 V N 0.507 120.416 119.914 -0.010 0.000 2.255 321 V HA -0.288 3.832 4.120 0.000 0.000 0.247 321 V C 2.399 178.437 176.094 -0.094 0.000 1.051 321 V CA 2.536 64.801 62.300 -0.059 0.000 1.018 321 V CB -0.952 30.828 31.823 -0.072 0.000 0.641 321 V HN 0.738 nan 8.190 nan 0.000 0.445 322 D N 0.325 120.713 120.400 -0.020 0.000 2.092 322 D HA -0.226 4.414 4.640 0.000 0.000 0.193 322 D C 1.830 178.139 176.300 0.015 0.000 0.994 322 D CA 1.790 55.808 54.000 0.030 0.000 0.828 322 D CB -0.288 40.619 40.800 0.179 0.000 0.963 322 D HN 0.414 nan 8.370 nan 0.000 0.450 323 D N -0.360 120.056 120.400 0.027 0.000 2.133 323 D HA -0.137 4.503 4.640 0.000 0.000 0.195 323 D C 2.315 178.635 176.300 0.032 0.000 0.997 323 D CA 0.908 54.925 54.000 0.029 0.000 0.840 323 D CB -0.336 40.481 40.800 0.028 0.000 0.947 323 D HN 0.202 nan 8.370 nan 0.000 0.452 324 V N 1.128 121.058 119.914 0.026 0.000 2.295 324 V HA -0.213 3.907 4.120 0.000 0.000 0.246 324 V C 2.692 178.823 176.094 0.062 0.000 1.049 324 V CA 1.137 63.478 62.300 0.068 0.000 1.024 324 V CB -0.533 31.311 31.823 0.035 0.000 0.648 324 V HN 0.183 nan 8.190 nan 0.000 0.447 325 L N -0.511 120.702 121.223 -0.016 0.000 2.131 325 L HA -0.234 4.106 4.340 0.000 0.000 0.210 325 L C 2.620 179.476 176.870 -0.023 0.000 1.092 325 L CA 1.479 56.293 54.840 -0.044 0.000 0.759 325 L CB -0.543 41.431 42.059 -0.141 0.000 0.903 325 L HN 0.353 nan 8.230 nan 0.000 0.435 326 Q N 0.294 120.092 119.800 -0.003 0.000 2.084 326 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 326 Q C 1.234 177.218 176.000 -0.028 0.000 0.978 326 Q CA 1.563 57.367 55.803 0.002 0.000 0.844 326 Q CB 0.069 28.819 28.738 0.019 0.000 0.898 326 Q HN 0.366 nan 8.270 nan 0.000 0.426 327 D N -1.079 119.306 120.400 -0.025 0.000 2.338 327 D HA 0.127 4.767 4.640 0.000 0.000 0.239 327 D C 0.336 176.461 176.300 -0.292 0.000 1.095 327 D CA 0.883 54.826 54.000 -0.095 0.000 0.888 327 D CB -0.139 40.673 40.800 0.020 0.000 0.899 327 D HN 0.434 nan 8.370 nan 0.000 0.525 328 G N 0.626 109.309 108.800 -0.195 0.000 2.246 328 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 328 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 328 G C -0.409 174.311 174.900 -0.301 0.000 1.055 328 G CA -0.180 44.782 45.100 -0.231 0.000 0.851 328 G HN 0.263 nan 8.290 nan 0.000 0.500 329 Y N -0.630 119.652 120.300 -0.031 0.000 2.387 329 Y HA 0.689 5.240 4.550 0.000 0.000 0.336 329 Y C 0.988 176.862 175.900 -0.043 0.000 1.067 329 Y CA -0.859 57.221 58.100 -0.033 0.000 1.114 329 Y CB 1.623 40.063 38.460 -0.033 0.000 1.208 329 Y HN 0.933 nan 8.280 nan 0.000 0.458 330 C N -1.162 118.239 119.300 0.169 0.000 3.260 330 C HA 0.529 4.990 4.460 0.000 0.000 0.366 330 C C 0.775 175.792 174.990 0.046 0.000 1.537 330 C CA -0.038 59.017 59.018 0.062 0.000 1.160 330 C CB 1.264 29.018 27.740 0.022 0.000 1.760 330 C HN 0.860 nan 8.230 nan 0.000 0.432 331 T N -2.141 112.418 114.554 0.009 0.000 3.069 331 T HA 0.564 4.914 4.350 0.000 0.000 0.252 331 T C 1.333 176.031 174.700 -0.003 0.000 1.053 331 T CA 1.126 63.224 62.100 -0.003 0.000 0.964 331 T CB 0.341 69.194 68.868 -0.025 0.000 1.005 331 T HN 2.682 nan 8.240 nan 0.000 0.532 332 G N 2.394 111.194 108.800 0.000 0.000 2.428 332 G HA2 -0.248 3.712 3.960 0.000 0.000 0.199 332 G HA3 -0.248 3.712 3.960 0.000 0.000 0.199 332 G C 0.779 175.675 174.900 -0.008 0.000 1.005 332 G CA 0.431 45.529 45.100 -0.002 0.000 0.671 332 G HN 0.560 nan 8.290 nan 0.000 0.485 333 D N 0.980 121.371 120.400 -0.015 0.000 2.149 333 D HA 0.087 4.727 4.640 0.000 0.000 0.201 333 D C 1.506 177.802 176.300 -0.007 0.000 0.972 333 D CA 0.421 54.411 54.000 -0.016 0.000 0.835 333 D CB -0.197 40.584 40.800 -0.031 0.000 0.966 333 D HN 0.491 nan 8.370 nan 0.000 0.476 334 L N 0.284 121.503 121.223 -0.007 0.000 2.439 334 L HA 0.172 4.513 4.340 0.000 0.000 0.261 334 L C 0.411 177.281 176.870 0.000 0.000 1.153 334 L CA -0.401 54.438 54.840 -0.002 0.000 0.808 334 L CB 0.908 42.962 42.059 -0.009 0.000 1.126 334 L HN -0.100 nan 8.230 nan 0.000 0.460 335 Q N 2.389 122.192 119.800 0.004 0.000 2.721 335 Q HA 0.257 4.597 4.340 0.000 0.000 0.257 335 Q C -0.562 175.437 176.000 -0.000 0.000 1.070 335 Q CA -0.393 55.411 55.803 0.002 0.000 0.910 335 Q CB 0.804 29.546 28.738 0.006 0.000 1.163 335 Q HN 0.450 nan 8.270 nan 0.000 0.501 336 V N -1.330 118.578 119.914 -0.009 0.000 3.237 336 V HA 0.449 4.569 4.120 0.000 0.000 0.305 336 V C 1.624 177.704 176.094 -0.024 0.000 1.096 336 V CA 0.095 62.385 62.300 -0.018 0.000 1.130 336 V CB 0.142 31.944 31.823 -0.035 0.000 1.048 336 V HN 0.568 nan 8.190 nan 0.000 0.484 337 A N 1.919 124.724 122.820 -0.025 0.000 2.021 337 A HA -0.162 4.158 4.320 0.000 0.000 0.206 337 A C 1.232 178.791 177.584 -0.041 0.000 1.210 337 A CA 1.900 53.921 52.037 -0.027 0.000 0.733 337 A CB -0.944 18.041 19.000 -0.026 0.000 0.839 337 A HN 0.942 nan 8.150 nan 0.000 0.495 338 N N 1.192 119.855 118.700 -0.062 0.000 3.034 338 N HA 0.275 5.015 4.740 0.000 0.000 0.265 338 N C 0.111 175.557 175.510 -0.105 0.000 1.166 338 N CA 0.437 53.442 53.050 -0.074 0.000 1.081 338 N CB 0.259 38.699 38.487 -0.078 0.000 1.378 338 N HN 0.545 nan 8.380 nan 0.000 0.520 339 G N 1.290 110.045 108.800 -0.076 0.000 2.353 339 G HA2 0.006 3.966 3.960 0.000 0.000 0.239 339 G HA3 0.006 3.966 3.960 0.000 0.000 0.239 339 G C -0.065 174.790 174.900 -0.073 0.000 1.295 339 G CA 0.055 45.112 45.100 -0.072 0.000 0.884 339 G HN 0.369 nan 8.290 nan 0.000 0.537 340 K N 1.746 122.104 120.400 -0.069 0.000 2.601 340 K HA 0.340 4.660 4.320 0.000 0.000 0.249 340 K C -0.887 175.797 176.600 0.139 0.000 0.966 340 K CA -0.687 55.606 56.287 0.009 0.000 0.827 340 K CB 2.663 35.110 32.500 -0.089 0.000 1.178 340 K HN 0.293 nan 8.250 nan 0.000 0.437 341 V N 4.189 124.161 119.914 0.097 0.000 2.461 341 V HA 0.356 4.476 4.120 0.000 0.000 0.275 341 V C 0.206 176.350 176.094 0.083 0.000 1.047 341 V CA -0.512 61.838 62.300 0.082 0.000 0.955 341 V CB 1.090 32.935 31.823 0.037 0.000 0.988 341 V HN 0.576 nan 8.190 nan 0.000 0.471 342 V N 2.029 121.977 119.914 0.057 0.000 3.156 342 V HA 0.836 4.957 4.120 0.000 0.000 0.310 342 V C -0.016 176.063 176.094 -0.023 0.000 1.234 342 V CA -0.704 61.596 62.300 -0.002 0.000 1.065 342 V CB 1.928 33.706 31.823 -0.077 0.000 1.088 342 V HN 0.805 nan 8.190 nan 0.000 0.451 343 S N -0.441 115.234 115.700 -0.041 0.000 2.632 343 S HA 0.271 4.741 4.470 0.000 0.000 0.267 343 S C 1.064 175.635 174.600 -0.049 0.000 1.276 343 S CA 0.363 58.540 58.200 -0.039 0.000 0.998 343 S CB 0.852 64.030 63.200 -0.037 0.000 0.953 343 S HN 0.981 nan 8.310 nan 0.000 0.547 344 T N 1.472 116.002 114.554 -0.041 0.000 2.684 344 T HA -0.118 4.232 4.350 0.000 0.000 0.267 344 T C 1.652 176.323 174.700 -0.048 0.000 1.036 344 T CA 1.779 63.854 62.100 -0.042 0.000 1.148 344 T CB -0.608 68.240 68.868 -0.034 0.000 0.863 344 T HN 0.529 nan 8.240 nan 0.000 0.436 345 I N 1.157 121.699 120.570 -0.047 0.000 2.179 345 I HA -0.100 4.070 4.170 0.000 0.000 0.242 345 I C 2.545 178.622 176.117 -0.067 0.000 1.088 345 I CA 1.163 62.433 61.300 -0.050 0.000 1.357 345 I CB -0.678 37.296 38.000 -0.044 0.000 1.051 345 I HN 0.145 nan 8.210 nan 0.000 0.409 346 E N 1.269 121.422 120.200 -0.078 0.000 2.021 346 E HA -0.230 4.120 4.350 0.000 0.000 0.200 346 E C 2.202 178.716 176.600 -0.145 0.000 1.015 346 E CA 1.794 58.126 56.400 -0.114 0.000 0.824 346 E CB -0.653 28.971 29.700 -0.126 0.000 0.762 346 E HN 0.412 nan 8.360 nan 0.000 0.454 347 L N 0.130 121.272 121.223 -0.135 0.000 2.043 347 L HA -0.259 4.081 4.340 0.000 0.000 0.212 347 L C 2.501 179.314 176.870 -0.096 0.000 1.075 347 L CA 2.007 56.770 54.840 -0.129 0.000 0.752 347 L CB -0.776 41.236 42.059 -0.078 0.000 0.891 347 L HN 0.311 nan 8.230 nan 0.000 0.432 348 T N -1.083 113.426 114.554 -0.075 0.000 2.720 348 T HA -0.192 4.159 4.350 0.000 0.000 0.268 348 T C 1.418 176.079 174.700 -0.064 0.000 1.037 348 T CA 1.525 63.589 62.100 -0.060 0.000 1.144 348 T CB -0.284 68.553 68.868 -0.051 0.000 0.864 348 T HN 0.352 nan 8.240 nan 0.000 0.444 349 D N 1.020 121.375 120.400 -0.076 0.000 2.104 349 D HA -0.061 4.579 4.640 0.000 0.000 0.194 349 D C 2.402 178.656 176.300 -0.077 0.000 0.994 349 D CA 1.012 54.968 54.000 -0.073 0.000 0.830 349 D CB -0.256 40.497 40.800 -0.080 0.000 0.959 349 D HN 0.355 nan 8.370 nan 0.000 0.452 350 R N 0.166 120.602 120.500 -0.108 0.000 2.073 350 R HA -0.036 4.304 4.340 0.000 0.000 0.234 350 R C 2.655 178.920 176.300 -0.057 0.000 1.134 350 R CA 0.515 56.553 56.100 -0.102 0.000 0.952 350 R CB -0.493 29.702 30.300 -0.176 0.000 0.850 350 R HN 0.197 nan 8.270 nan 0.000 0.433 351 L N 0.622 121.812 121.223 -0.054 0.000 2.021 351 L HA -0.265 4.075 4.340 0.000 0.000 0.215 351 L C 2.435 179.287 176.870 -0.030 0.000 1.074 351 L CA 1.560 56.379 54.840 -0.036 0.000 0.760 351 L CB -0.415 41.622 42.059 -0.037 0.000 0.889 351 L HN 0.216 nan 8.230 nan 0.000 0.433 352 I N -0.731 119.817 120.570 -0.036 0.000 2.252 352 I HA -0.294 3.877 4.170 0.000 0.000 0.245 352 I C 2.579 178.680 176.117 -0.026 0.000 1.102 352 I CA 1.325 62.607 61.300 -0.031 0.000 1.385 352 I CB -0.343 37.636 38.000 -0.034 0.000 1.064 352 I HN 0.343 nan 8.210 nan 0.000 0.414 353 E N 1.266 121.448 120.200 -0.030 0.000 2.160 353 E HA -0.237 4.113 4.350 0.000 0.000 0.195 353 E C 2.004 178.596 176.600 -0.014 0.000 0.991 353 E CA 1.157 57.543 56.400 -0.024 0.000 0.810 353 E CB 0.214 29.895 29.700 -0.031 0.000 0.742 353 E HN 0.341 nan 8.360 nan 0.000 0.466 354 K N 0.076 120.469 120.400 -0.012 0.000 2.186 354 K HA -0.066 4.254 4.320 0.000 0.000 0.202 354 K C 1.856 178.452 176.600 -0.006 0.000 1.052 354 K CA 0.192 56.477 56.287 -0.003 0.000 0.965 354 K CB -0.122 32.380 32.500 0.003 0.000 0.746 354 K HN 0.175 nan 8.250 nan 0.000 0.457 355 L N 2.408 123.624 121.223 -0.012 0.000 2.721 355 L HA -0.079 4.262 4.340 0.000 0.000 0.241 355 L C 0.197 177.058 176.870 -0.014 0.000 1.168 355 L CA 0.750 55.581 54.840 -0.015 0.000 0.866 355 L CB -1.041 41.006 42.059 -0.020 0.000 0.996 355 L HN 0.281 nan 8.230 nan 0.000 0.451 356 N N 0.000 118.693 118.700 -0.011 0.000 1.763 356 N HA 0.000 4.740 4.740 0.000 0.000 0.220 356 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 356 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667