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 3g33_1_C DATA FIRST_RESID 10 DATA SEQUENCE RYEPVAEIGV GAYGTVYKAR DPHSGHFVAL KSVRVPNGGG GGGGLPISTV DATA SEQUENCE REVALLRRLE AFEHPNVVRL MDVCATSRTD REIKVTLVFE HVDQDLRTYL DATA SEQUENCE DKAPPPGLPA ETIKDLMRQF LRGLDFLHAN CIVHRDLKPE NILVTSGGTV DATA SEQUENCE KLADFGLARI YSYQMALTPV VVTLWYRAPE VLLQSTYATP VDMWSVGCIF DATA SEQUENCE AEMFRRKPLF CGNSEADQLG KIFDLIGLPP EDDWPRDVSL PRGAFPPRGP DATA SEQUENCE RPVQSVVPEM EESGAQLLLE MLTFNPHKRI SAFRALQHSY L 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.074 176.300 -0.377 0.000 0.893 10 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 10 R CB 0.000 30.314 30.300 0.024 0.000 0.687 11 Y N 1.468 121.741 120.300 -0.044 0.000 2.509 11 Y HA 0.509 5.058 4.550 -0.001 0.000 0.341 11 Y C -0.531 175.346 175.900 -0.038 0.000 1.038 11 Y CA -0.897 57.178 58.100 -0.042 0.000 1.089 11 Y CB 2.125 40.578 38.460 -0.012 0.000 1.241 11 Y HN 0.284 nan 8.280 nan 0.000 0.468 12 E N 4.363 124.638 120.200 0.125 0.000 2.134 12 E HA 0.372 4.721 4.350 -0.001 0.000 0.278 12 E C -2.798 173.865 176.600 0.106 0.000 0.959 12 E CA -2.362 54.082 56.400 0.073 0.000 0.783 12 E CB 1.220 30.942 29.700 0.036 0.000 1.095 12 E HN 0.216 nan 8.360 nan 0.000 0.399 13 P HA 0.122 nan 4.420 nan 0.000 0.296 13 P C -0.214 177.134 177.300 0.079 0.000 1.306 13 P CA -0.347 62.795 63.100 0.070 0.000 0.818 13 P CB 1.845 33.541 31.700 -0.008 0.000 0.969 14 V N 1.436 121.407 119.914 0.095 0.000 3.250 14 V HA 0.444 4.563 4.120 -0.001 0.000 0.240 14 V C 0.757 176.877 176.094 0.043 0.000 1.275 14 V CA 1.047 63.395 62.300 0.079 0.000 1.206 14 V CB 0.244 32.141 31.823 0.124 0.000 0.976 14 V HN 0.669 nan 8.190 nan 0.000 0.467 15 A N -0.557 122.267 122.820 0.007 0.000 2.524 15 A HA 0.818 5.137 4.320 -0.001 0.000 0.286 15 A C -1.155 176.425 177.584 -0.008 0.000 1.203 15 A CA -0.445 51.578 52.037 -0.022 0.000 0.736 15 A CB 2.066 21.007 19.000 -0.097 0.000 1.322 15 A HN 0.133 nan 8.150 nan 0.000 0.424 16 E N 0.102 120.281 120.200 -0.034 0.000 2.293 16 E HA 0.579 4.928 4.350 -0.001 0.000 0.270 16 E C -1.444 175.110 176.600 -0.076 0.000 0.879 16 E CA -0.466 55.893 56.400 -0.069 0.000 0.756 16 E CB 1.666 31.308 29.700 -0.096 0.000 1.208 16 E HN 0.543 nan 8.360 nan 0.000 0.428 17 I N 1.725 122.243 120.570 -0.087 0.000 2.566 17 I HA 0.316 4.486 4.170 -0.001 0.000 0.303 17 I C 1.189 177.272 176.117 -0.056 0.000 0.983 17 I CA -0.670 60.607 61.300 -0.038 0.000 1.235 17 I CB 1.304 39.310 38.000 0.010 0.000 1.386 17 I HN 0.557 nan 8.210 nan 0.000 0.494 18 G N 3.300 112.085 108.800 -0.024 0.000 2.794 18 G HA2 0.302 4.261 3.960 -0.001 0.000 0.249 18 G HA3 0.302 4.261 3.960 -0.001 0.000 0.249 18 G C -0.324 174.560 174.900 -0.027 0.000 1.236 18 G CA -0.364 44.722 45.100 -0.024 0.000 0.880 18 G HN 0.407 nan 8.290 nan 0.000 0.586 19 V N 0.703 120.601 119.914 -0.026 0.000 2.435 19 V HA 0.722 4.841 4.120 -0.001 0.000 0.290 19 V C 0.906 176.996 176.094 -0.007 0.000 1.030 19 V CA 0.196 62.482 62.300 -0.024 0.000 0.881 19 V CB 0.829 32.627 31.823 -0.043 0.000 0.983 19 V HN 1.077 nan 8.190 nan 0.000 0.445 20 G N 2.654 111.464 108.800 0.017 0.000 3.387 20 G HA2 0.569 4.528 3.960 -0.001 0.000 0.194 20 G HA3 0.569 4.528 3.960 -0.001 0.000 0.194 20 G C 0.299 175.156 174.900 -0.072 0.000 1.417 20 G CA 0.183 45.287 45.100 0.007 0.000 0.777 20 G HN 0.941 nan 8.290 nan 0.000 0.721 21 A N -0.720 121.991 122.820 -0.181 0.000 2.842 21 A HA 0.647 4.967 4.320 -0.001 0.000 0.298 21 A C -0.167 176.961 177.584 -0.760 0.000 1.293 21 A CA -0.226 51.537 52.037 -0.457 0.000 0.959 21 A CB -0.368 18.309 19.000 -0.538 0.000 1.119 21 A HN 0.501 nan 8.150 nan 0.000 0.564 22 Y N -1.935 118.398 120.300 0.055 0.000 2.795 22 Y HA 0.408 4.958 4.550 -0.001 0.000 0.274 22 Y C 1.263 177.105 175.900 -0.096 0.000 1.035 22 Y CA -0.189 57.967 58.100 0.093 0.000 1.252 22 Y CB 0.229 39.000 38.460 0.519 0.000 1.399 22 Y HN 0.638 nan 8.280 nan 0.000 0.579 23 G N 0.832 109.635 108.800 0.004 0.000 2.545 23 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 23 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 23 G C -0.121 174.760 174.900 -0.031 0.000 1.314 23 G CA -0.563 44.513 45.100 -0.040 0.000 0.906 23 G HN 0.439 nan 8.290 nan 0.000 0.563 24 T N -1.212 113.296 114.554 -0.077 0.000 2.769 24 T HA 0.501 4.851 4.350 -0.001 0.000 0.293 24 T C 0.233 174.798 174.700 -0.225 0.000 0.931 24 T CA 0.005 61.977 62.100 -0.213 0.000 1.139 24 T CB 1.260 69.928 68.868 -0.332 0.000 0.881 24 T HN 1.439 nan 8.240 nan 0.000 0.532 25 V N 4.931 124.716 119.914 -0.216 0.000 2.328 25 V HA 0.297 4.417 4.120 -0.001 0.000 0.278 25 V C -0.597 175.383 176.094 -0.190 0.000 1.021 25 V CA -1.074 61.163 62.300 -0.105 0.000 0.838 25 V CB -0.306 31.507 31.823 -0.017 0.000 0.999 25 V HN 0.814 nan 8.190 nan 0.000 0.447 26 Y N 3.069 123.374 120.300 0.007 0.000 2.304 26 Y HA 0.378 4.928 4.550 -0.001 0.000 0.328 26 Y C 0.618 176.478 175.900 -0.066 0.000 1.123 26 Y CA -0.332 57.756 58.100 -0.020 0.000 1.218 26 Y CB 1.046 39.503 38.460 -0.006 0.000 1.207 26 Y HN 0.488 nan 8.280 nan 0.000 0.495 27 K N 2.778 123.192 120.400 0.023 0.000 2.248 27 K HA 0.755 5.074 4.320 -0.001 0.000 0.281 27 K C -1.061 175.526 176.600 -0.022 0.000 1.054 27 K CA -0.277 55.907 56.287 -0.172 0.000 0.903 27 K CB 0.401 32.683 32.500 -0.363 0.000 1.077 27 K HN 0.816 nan 8.250 nan 0.000 0.474 28 A N 4.411 127.263 122.820 0.052 0.000 2.485 28 A HA 0.609 4.929 4.320 -0.001 0.000 0.292 28 A C -1.109 176.680 177.584 0.341 0.000 1.147 28 A CA -0.925 51.219 52.037 0.178 0.000 0.750 28 A CB 1.361 20.436 19.000 0.126 0.000 1.331 28 A HN 0.785 nan 8.150 nan 0.000 0.419 29 R N 0.505 121.168 120.500 0.272 0.000 2.460 29 R HA 0.345 4.684 4.340 -0.001 0.000 0.303 29 R C -1.514 174.878 176.300 0.154 0.000 0.968 29 R CA -0.624 55.561 56.100 0.142 0.000 0.889 29 R CB 1.383 31.703 30.300 0.033 0.000 1.123 29 R HN 0.746 nan 8.270 nan 0.000 0.455 30 D N 4.455 124.925 120.400 0.117 0.000 2.411 30 D HA 0.162 4.801 4.640 -0.001 0.000 0.225 30 D C -1.784 174.456 176.300 -0.101 0.000 1.156 30 D CA -2.322 51.728 54.000 0.084 0.000 0.874 30 D CB 1.597 42.526 40.800 0.214 0.000 1.034 30 D HN 0.177 nan 8.370 nan 0.000 0.502 31 P HA -0.114 nan 4.420 nan 0.000 0.229 31 P C 0.524 177.688 177.300 -0.226 0.000 1.150 31 P CA 0.950 63.891 63.100 -0.265 0.000 0.765 31 P CB 0.238 31.724 31.700 -0.358 0.000 0.783 32 H N -1.428 117.610 119.070 -0.055 0.000 2.334 32 H HA 0.101 4.657 4.556 -0.001 0.000 0.315 32 H C 2.109 177.426 175.328 -0.018 0.000 1.056 32 H CA 1.858 57.883 56.048 -0.038 0.000 1.418 32 H CB -0.835 28.905 29.762 -0.036 0.000 1.464 32 H HN 0.149 nan 8.280 nan 0.000 0.587 33 S N -0.324 115.469 115.700 0.156 0.000 2.436 33 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 33 S C 1.872 176.447 174.600 -0.041 0.000 1.014 33 S CA 1.020 59.299 58.200 0.132 0.000 0.950 33 S CB -0.059 63.328 63.200 0.312 0.000 0.784 33 S HN 0.708 nan 8.310 nan 0.000 0.504 34 G N 0.847 109.595 108.800 -0.087 0.000 2.179 34 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 34 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 34 G C 0.044 174.727 174.900 -0.360 0.000 0.977 34 G CA 0.330 45.289 45.100 -0.234 0.000 0.641 34 G HN 0.668 nan 8.290 nan 0.000 0.533 35 H N -0.674 118.327 119.070 -0.116 0.000 2.615 35 H HA 0.484 5.039 4.556 -0.001 0.000 0.363 35 H C 0.198 175.464 175.328 -0.104 0.000 1.148 35 H CA 0.004 56.004 56.048 -0.080 0.000 1.401 35 H CB 0.535 30.323 29.762 0.043 0.000 1.461 35 H HN 0.062 nan 8.280 nan 0.000 0.588 36 F N 0.993 121.098 119.950 0.258 0.000 2.384 36 F HA 0.191 4.717 4.527 -0.001 0.000 0.338 36 F C 0.566 176.484 175.800 0.197 0.000 1.103 36 F CA -0.473 57.638 58.000 0.185 0.000 1.157 36 F CB 1.001 40.119 39.000 0.198 0.000 1.167 36 F HN 0.193 nan 8.300 nan 0.000 0.529 37 V N 0.115 120.212 119.914 0.304 0.000 2.823 37 V HA 0.911 5.030 4.120 -0.001 0.000 0.312 37 V C -0.553 175.588 176.094 0.079 0.000 1.072 37 V CA -1.376 61.027 62.300 0.171 0.000 0.937 37 V CB 1.345 33.165 31.823 -0.006 0.000 1.013 37 V HN 0.919 nan 8.190 nan 0.000 0.430 38 A N 5.044 127.952 122.820 0.147 0.000 2.366 38 A HA 0.690 5.010 4.320 -0.001 0.000 0.322 38 A C -0.123 177.538 177.584 0.129 0.000 1.397 38 A CA -0.497 51.621 52.037 0.135 0.000 0.984 38 A CB -0.379 18.765 19.000 0.240 0.000 1.149 38 A HN 0.929 nan 8.150 nan 0.000 0.540 39 L N 2.308 123.580 121.223 0.082 0.000 2.410 39 L HA 0.269 4.609 4.340 -0.001 0.000 0.273 39 L C 0.558 177.538 176.870 0.185 0.000 1.144 39 L CA 0.200 55.095 54.840 0.091 0.000 0.863 39 L CB 0.682 42.790 42.059 0.082 0.000 1.140 39 L HN 0.679 nan 8.230 nan 0.000 0.463 40 K N 2.425 122.942 120.400 0.195 0.000 2.545 40 K HA 0.403 4.722 4.320 -0.001 0.000 0.252 40 K C -1.075 175.654 176.600 0.216 0.000 0.948 40 K CA -0.335 56.090 56.287 0.230 0.000 0.827 40 K CB 1.519 34.188 32.500 0.281 0.000 1.128 40 K HN 0.522 nan 8.250 nan 0.000 0.429 41 S N 1.937 117.761 115.700 0.207 0.000 2.509 41 S HA 0.609 5.079 4.470 -0.001 0.000 0.297 41 S C -0.955 173.744 174.600 0.164 0.000 1.118 41 S CA -0.785 57.514 58.200 0.165 0.000 1.074 41 S CB 1.558 64.844 63.200 0.142 0.000 1.038 41 S HN 0.463 nan 8.310 nan 0.000 0.498 42 V N 0.796 120.801 119.914 0.152 0.000 2.888 42 V HA 0.710 4.830 4.120 -0.001 0.000 0.309 42 V C -0.836 175.314 176.094 0.092 0.000 1.114 42 V CA -1.518 60.865 62.300 0.138 0.000 0.940 42 V CB 1.765 33.761 31.823 0.288 0.000 1.021 42 V HN 0.947 nan 8.190 nan 0.000 0.426 43 R N 2.603 123.153 120.500 0.083 0.000 2.229 43 R HA 0.852 5.192 4.340 -0.001 0.000 0.328 43 R C -1.032 175.238 176.300 -0.049 0.000 1.009 43 R CA -0.532 55.597 56.100 0.049 0.000 0.864 43 R CB 1.497 31.850 30.300 0.087 0.000 1.085 43 R HN 0.555 nan 8.270 nan 0.000 0.453 44 V N 3.284 123.135 119.914 -0.106 0.000 3.177 44 V HA 0.470 4.589 4.120 -0.001 0.000 0.319 44 V C -2.210 173.728 176.094 -0.260 0.000 1.125 44 V CA -2.696 59.475 62.300 -0.215 0.000 1.029 44 V CB 2.007 33.766 31.823 -0.107 0.000 1.119 44 V HN 0.754 nan 8.190 nan 0.000 0.452 45 P HA 0.280 nan 4.420 nan 0.000 0.282 45 P C -0.221 177.018 177.300 -0.101 0.000 1.262 45 P CA 0.045 63.030 63.100 -0.192 0.000 0.773 45 P CB 0.592 32.186 31.700 -0.176 0.000 0.879 46 N N 2.196 120.855 118.700 -0.069 0.000 2.397 46 N HA 0.122 4.861 4.740 -0.001 0.000 0.190 46 N C 0.171 175.664 175.510 -0.028 0.000 1.099 46 N CA 0.399 53.424 53.050 -0.042 0.000 0.876 46 N CB 0.580 39.048 38.487 -0.031 0.000 1.143 46 N HN 0.462 nan 8.380 nan 0.000 0.468 47 G N -1.115 107.670 108.800 -0.025 0.000 2.638 47 G HA2 0.618 4.577 3.960 -0.001 0.000 0.302 47 G HA3 0.618 4.577 3.960 -0.001 0.000 0.302 47 G C -0.587 174.307 174.900 -0.011 0.000 1.365 47 G CA -0.339 44.752 45.100 -0.014 0.000 0.987 47 G HN 0.233 nan 8.290 nan 0.000 0.495 48 G N -0.808 107.988 108.800 -0.007 0.000 3.013 48 G HA2 0.545 4.504 3.960 -0.001 0.000 0.278 48 G HA3 0.545 4.504 3.960 -0.001 0.000 0.278 48 G C 0.616 175.518 174.900 0.002 0.000 1.353 48 G CA -0.012 45.087 45.100 -0.002 0.000 1.043 48 G HN 1.157 nan 8.290 nan 0.000 0.523 49 G N -1.603 107.200 108.800 0.005 0.000 3.233 49 G HA2 0.407 4.366 3.960 -0.001 0.000 0.227 49 G HA3 0.407 4.366 3.960 -0.001 0.000 0.227 49 G C 0.711 175.613 174.900 0.005 0.000 1.175 49 G CA 0.677 45.781 45.100 0.006 0.000 0.781 49 G HN 1.159 nan 8.290 nan 0.000 0.542 50 G N -0.431 108.371 108.800 0.003 0.000 4.683 50 G HA2 0.570 4.530 3.960 -0.001 0.000 0.273 50 G HA3 0.570 4.530 3.960 -0.001 0.000 0.273 50 G C 0.394 175.294 174.900 -0.000 0.000 1.065 50 G CA 0.292 45.393 45.100 0.002 0.000 0.837 50 G HN 1.124 nan 8.290 nan 0.000 0.526 51 G N -0.891 107.909 108.800 -0.000 0.000 2.663 51 G HA2 0.420 4.379 3.960 -0.001 0.000 0.686 51 G HA3 0.420 4.379 3.960 -0.001 0.000 0.686 51 G C 0.437 175.334 174.900 -0.004 0.000 1.246 51 G CA -0.242 44.857 45.100 -0.002 0.000 0.795 51 G HN 1.303 nan 8.290 nan 0.000 0.627 52 G N 0.033 108.830 108.800 -0.005 0.000 2.202 52 G HA2 0.653 4.612 3.960 -0.001 0.000 0.251 52 G HA3 0.653 4.612 3.960 -0.001 0.000 0.251 52 G C 0.725 175.619 174.900 -0.010 0.000 1.219 52 G CA 1.000 46.095 45.100 -0.008 0.000 0.943 52 G HN 1.876 nan 8.290 nan 0.000 0.465 53 G N 0.740 109.532 108.800 -0.014 0.000 2.672 53 G HA2 0.602 4.562 3.960 -0.001 0.000 0.292 53 G HA3 0.602 4.562 3.960 -0.001 0.000 0.292 53 G C -1.008 173.878 174.900 -0.023 0.000 1.375 53 G CA -0.935 44.156 45.100 -0.015 0.000 0.890 53 G HN 0.652 nan 8.290 nan 0.000 0.476 54 L N 1.069 122.278 121.223 -0.023 0.000 2.334 54 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 54 L C -1.982 174.871 176.870 -0.028 0.000 1.013 54 L CA -2.002 52.821 54.840 -0.030 0.000 0.816 54 L CB 2.595 44.639 42.059 -0.026 0.000 1.278 54 L HN 0.314 nan 8.230 nan 0.000 0.431 55 P HA 0.178 nan 4.420 nan 0.000 0.274 55 P C 0.963 178.251 177.300 -0.019 0.000 1.291 55 P CA -0.108 62.975 63.100 -0.029 0.000 0.815 55 P CB 0.527 32.203 31.700 -0.041 0.000 0.897 56 I N 2.009 122.572 120.570 -0.013 0.000 2.145 56 I HA -0.364 3.805 4.170 -0.001 0.000 0.244 56 I C 2.391 178.502 176.117 -0.009 0.000 1.075 56 I CA 2.339 63.633 61.300 -0.010 0.000 1.332 56 I CB -0.759 37.237 38.000 -0.007 0.000 1.033 56 I HN 0.373 nan 8.210 nan 0.000 0.410 57 S N -0.305 115.391 115.700 -0.007 0.000 2.419 57 S HA -0.172 4.297 4.470 -0.001 0.000 0.233 57 S C 1.895 176.490 174.600 -0.007 0.000 1.016 57 S CA 1.837 60.033 58.200 -0.006 0.000 0.974 57 S CB -0.719 62.481 63.200 -0.000 0.000 0.786 57 S HN 0.429 nan 8.310 nan 0.000 0.492 58 T N 1.710 116.259 114.554 -0.009 0.000 2.851 58 T HA 0.113 4.462 4.350 -0.001 0.000 0.262 58 T C 1.863 176.554 174.700 -0.015 0.000 1.043 58 T CA 1.146 63.240 62.100 -0.010 0.000 1.140 58 T CB -0.400 68.460 68.868 -0.013 0.000 0.872 58 T HN 0.289 nan 8.240 nan 0.000 0.446 59 V N 1.556 121.461 119.914 -0.016 0.000 2.515 59 V HA -0.114 4.006 4.120 -0.001 0.000 0.250 59 V C 2.569 178.655 176.094 -0.014 0.000 1.058 59 V CA 1.474 63.765 62.300 -0.016 0.000 1.064 59 V CB -0.565 31.249 31.823 -0.015 0.000 0.675 59 V HN 0.356 nan 8.190 nan 0.000 0.461 60 R N -0.084 120.410 120.500 -0.011 0.000 2.057 60 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 60 R C 2.344 178.639 176.300 -0.008 0.000 1.136 60 R CA 1.565 57.660 56.100 -0.008 0.000 0.952 60 R CB -0.267 30.028 30.300 -0.007 0.000 0.848 60 R HN 0.565 nan 8.270 nan 0.000 0.430 61 E N 0.199 120.391 120.200 -0.013 0.000 2.150 61 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 61 E C 1.973 178.560 176.600 -0.021 0.000 0.985 61 E CA 1.063 57.453 56.400 -0.016 0.000 0.814 61 E CB 0.129 29.813 29.700 -0.027 0.000 0.752 61 E HN 0.110 nan 8.360 nan 0.000 0.466 62 V N 1.125 121.022 119.914 -0.028 0.000 2.453 62 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 62 V C 2.248 178.324 176.094 -0.030 0.000 1.048 62 V CA 1.717 63.993 62.300 -0.041 0.000 1.049 62 V CB -0.453 31.344 31.823 -0.043 0.000 0.672 62 V HN 0.282 nan 8.190 nan 0.000 0.457 63 A N -0.394 122.416 122.820 -0.016 0.000 2.014 63 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 63 A C 2.088 179.681 177.584 0.015 0.000 1.163 63 A CA 1.396 53.430 52.037 -0.005 0.000 0.652 63 A CB -0.396 18.602 19.000 -0.005 0.000 0.808 63 A HN 0.436 nan 8.150 nan 0.000 0.449 64 L N -0.912 120.323 121.223 0.020 0.000 2.093 64 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 64 L C 2.047 178.966 176.870 0.082 0.000 1.085 64 L CA 1.393 56.260 54.840 0.044 0.000 0.755 64 L CB -0.452 41.624 42.059 0.030 0.000 0.904 64 L HN 0.246 nan 8.230 nan 0.000 0.435 65 L N -0.592 120.673 121.223 0.070 0.000 2.005 65 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 65 L C 2.706 179.638 176.870 0.105 0.000 1.072 65 L CA 1.440 56.349 54.840 0.116 0.000 0.744 65 L CB -1.138 40.944 42.059 0.038 0.000 0.895 65 L HN 0.214 nan 8.230 nan 0.000 0.433 66 R N -0.552 119.968 120.500 0.033 0.000 2.117 66 R HA -0.197 4.143 4.340 -0.001 0.000 0.243 66 R C 2.279 178.615 176.300 0.061 0.000 1.143 66 R CA 1.253 57.365 56.100 0.020 0.000 0.968 66 R CB -0.735 29.557 30.300 -0.013 0.000 0.863 66 R HN 0.378 nan 8.270 nan 0.000 0.444 67 R N 0.541 121.090 120.500 0.082 0.000 2.081 67 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 67 R C 2.194 178.624 176.300 0.217 0.000 1.131 67 R CA 1.140 57.302 56.100 0.103 0.000 0.960 67 R CB -0.197 30.173 30.300 0.117 0.000 0.856 67 R HN 0.027 nan 8.270 nan 0.000 0.436 68 L N 1.526 122.936 121.223 0.311 0.000 2.042 68 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 68 L C 2.444 179.572 176.870 0.430 0.000 1.076 68 L CA 1.849 56.992 54.840 0.506 0.000 0.749 68 L CB -0.794 41.520 42.059 0.425 0.000 0.893 68 L HN 0.308 nan 8.230 nan 0.000 0.432 69 E N -0.203 120.145 120.200 0.246 0.000 2.147 69 E HA -0.326 4.024 4.350 -0.001 0.000 0.199 69 E C 2.104 178.770 176.600 0.111 0.000 1.005 69 E CA 1.424 57.918 56.400 0.157 0.000 0.810 69 E CB 0.024 29.774 29.700 0.084 0.000 0.736 69 E HN 0.503 nan 8.360 nan 0.000 0.460 70 A N 0.437 123.288 122.820 0.053 0.000 1.883 70 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 70 A C 1.900 179.429 177.584 -0.091 0.000 1.186 70 A CA 1.549 53.531 52.037 -0.091 0.000 0.624 70 A CB -1.015 17.834 19.000 -0.252 0.000 0.822 70 A HN 0.350 nan 8.150 nan 0.000 0.444 71 F N -0.576 119.447 119.950 0.121 0.000 2.333 71 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 71 F C 0.948 176.772 175.800 0.039 0.000 1.083 71 F CA 1.238 59.321 58.000 0.137 0.000 1.395 71 F CB -0.488 38.715 39.000 0.338 0.000 1.056 71 F HN 0.330 nan 8.300 nan 0.000 0.529 72 E N 0.085 120.386 120.200 0.169 0.000 2.252 72 E HA -0.288 4.061 4.350 -0.001 0.000 0.218 72 E C 0.068 176.644 176.600 -0.040 0.000 1.253 72 E CA -0.021 56.407 56.400 0.047 0.000 0.705 72 E CB -1.679 28.030 29.700 0.016 0.000 1.172 72 E HN 0.427 nan 8.360 nan 0.000 0.369 73 H N 0.195 119.104 119.070 -0.267 0.000 2.764 73 H HA 0.067 4.622 4.556 -0.001 0.000 0.341 73 H C -1.653 173.504 175.328 -0.284 0.000 1.072 73 H CA -1.447 54.321 56.048 -0.468 0.000 1.444 73 H CB 1.182 30.215 29.762 -1.216 0.000 1.458 73 H HN 0.022 nan 8.280 nan 0.000 0.572 74 P HA 0.019 nan 4.420 nan 0.000 0.237 74 P C -0.058 177.195 177.300 -0.078 0.000 1.178 74 P CA 0.958 63.937 63.100 -0.202 0.000 0.766 74 P CB 0.304 31.858 31.700 -0.244 0.000 0.876 75 N N -0.649 118.091 118.700 0.066 0.000 2.234 75 N HA 0.163 4.903 4.740 -0.001 0.000 0.227 75 N C -0.574 174.941 175.510 0.007 0.000 1.151 75 N CA -0.261 52.836 53.050 0.077 0.000 0.865 75 N CB 0.810 39.376 38.487 0.132 0.000 1.066 75 N HN -0.008 nan 8.380 nan 0.000 0.515 76 V N -2.786 117.126 119.914 -0.003 0.000 2.841 76 V HA 0.526 4.646 4.120 -0.001 0.000 0.310 76 V C 0.143 176.307 176.094 0.117 0.000 1.090 76 V CA -1.085 61.203 62.300 -0.019 0.000 0.930 76 V CB 1.561 33.277 31.823 -0.179 0.000 1.014 76 V HN -0.299 nan 8.190 nan 0.000 0.425 77 V N 4.078 124.143 119.914 0.251 0.000 2.655 77 V HA 0.307 4.426 4.120 -0.001 0.000 0.300 77 V C 0.844 177.151 176.094 0.356 0.000 1.044 77 V CA 0.049 62.510 62.300 0.268 0.000 1.095 77 V CB 0.593 32.555 31.823 0.232 0.000 0.952 77 V HN 0.946 nan 8.190 nan 0.000 0.485 78 R N 3.361 124.012 120.500 0.252 0.000 2.404 78 R HA 0.449 4.789 4.340 -0.001 0.000 0.291 78 R C -0.651 175.752 176.300 0.172 0.000 1.025 78 R CA -0.897 55.328 56.100 0.209 0.000 0.991 78 R CB 1.015 31.381 30.300 0.110 0.000 1.053 78 R HN 0.479 nan 8.270 nan 0.000 0.479 79 L N 4.634 125.882 121.223 0.042 0.000 2.328 79 L HA 0.124 4.464 4.340 -0.001 0.000 0.280 79 L C 0.784 177.549 176.870 -0.174 0.000 1.111 79 L CA 0.253 54.923 54.840 -0.283 0.000 0.909 79 L CB 0.718 42.542 42.059 -0.391 0.000 1.277 79 L HN 0.743 nan 8.230 nan 0.000 0.433 80 M N 1.027 120.542 119.600 -0.141 0.000 2.099 80 M HA 0.043 4.522 4.480 -0.001 0.000 0.262 80 M C 0.520 176.789 176.300 -0.052 0.000 1.067 80 M CA 1.124 56.392 55.300 -0.054 0.000 1.124 80 M CB -0.855 31.741 32.600 -0.006 0.000 1.353 80 M HN 0.570 nan 8.290 nan 0.000 0.410 81 D N -1.474 118.866 120.400 -0.100 0.000 2.596 81 D HA 0.559 5.198 4.640 -0.001 0.000 0.262 81 D C -1.633 174.604 176.300 -0.105 0.000 1.210 81 D CA -0.437 53.538 54.000 -0.042 0.000 0.873 81 D CB 2.590 43.448 40.800 0.096 0.000 1.408 81 D HN -0.149 nan 8.370 nan 0.000 0.441 82 V N 0.964 120.850 119.914 -0.047 0.000 2.612 82 V HA 0.424 4.543 4.120 -0.001 0.000 0.301 82 V C -0.443 175.648 176.094 -0.004 0.000 1.059 82 V CA -0.770 61.495 62.300 -0.058 0.000 0.886 82 V CB 1.497 33.279 31.823 -0.070 0.000 1.007 82 V HN 0.741 nan 8.190 nan 0.000 0.426 83 C N 3.607 122.910 119.300 0.005 0.000 2.435 83 C HA 0.979 5.438 4.460 -0.001 0.000 0.333 83 C C 0.487 175.486 174.990 0.016 0.000 1.202 83 C CA -0.525 58.511 59.018 0.031 0.000 1.830 83 C CB 1.128 28.906 27.740 0.064 0.000 2.326 83 C HN 1.047 nan 8.230 nan 0.000 0.507 84 A N 1.937 124.767 122.820 0.016 0.000 2.398 84 A HA 0.857 5.176 4.320 -0.001 0.000 0.301 84 A C -0.661 176.929 177.584 0.009 0.000 1.041 84 A CA -0.238 51.805 52.037 0.009 0.000 0.711 84 A CB 1.196 20.196 19.000 0.001 0.000 1.240 84 A HN 0.799 nan 8.150 nan 0.000 0.420 85 T N 1.728 116.286 114.554 0.008 0.000 2.991 85 T HA 0.420 4.770 4.350 -0.001 0.000 0.303 85 T C 0.033 174.735 174.700 0.003 0.000 1.015 85 T CA -0.218 61.885 62.100 0.006 0.000 1.007 85 T CB 1.395 70.267 68.868 0.007 0.000 1.034 85 T HN 0.997 nan 8.240 nan 0.000 0.446 86 S N 3.211 118.911 115.700 0.001 0.000 4.139 86 S HA 0.169 4.639 4.470 -0.001 0.000 0.215 86 S C 1.233 175.834 174.600 0.002 0.000 1.390 86 S CA -0.777 57.423 58.200 -0.001 0.000 0.885 86 S CB -0.037 63.161 63.200 -0.003 0.000 1.560 86 S HN 0.604 nan 8.310 nan 0.000 0.449 87 R N 1.088 121.591 120.500 0.004 0.000 2.062 87 R HA 0.015 4.355 4.340 -0.001 0.000 0.229 87 R C 0.486 176.790 176.300 0.008 0.000 1.128 87 R CA 0.959 57.062 56.100 0.006 0.000 0.960 87 R CB -0.503 29.802 30.300 0.009 0.000 0.855 87 R HN 0.445 nan 8.270 nan 0.000 0.432 88 T N 0.904 115.464 114.554 0.010 0.000 2.918 88 T HA 0.077 4.427 4.350 -0.001 0.000 0.283 88 T C 0.286 174.990 174.700 0.007 0.000 1.001 88 T CA -0.543 61.563 62.100 0.011 0.000 1.041 88 T CB 1.415 70.294 68.868 0.019 0.000 1.028 88 T HN 0.047 nan 8.240 nan 0.000 0.511 89 D N 1.120 121.525 120.400 0.008 0.000 2.323 89 D HA 0.051 4.691 4.640 -0.001 0.000 0.209 89 D C 2.087 178.390 176.300 0.005 0.000 0.973 89 D CA 0.425 54.428 54.000 0.005 0.000 0.874 89 D CB 0.208 41.012 40.800 0.006 0.000 0.930 89 D HN 0.535 nan 8.370 nan 0.000 0.521 90 R N 0.966 121.471 120.500 0.009 0.000 2.397 90 R HA 0.265 4.604 4.340 -0.001 0.000 0.241 90 R C 0.758 177.058 176.300 -0.000 0.000 0.914 90 R CA 0.365 56.471 56.100 0.009 0.000 1.071 90 R CB -0.509 29.805 30.300 0.022 0.000 1.116 90 R HN 0.504 nan 8.270 nan 0.000 0.524 91 E N -2.056 118.141 120.200 -0.006 0.000 2.402 91 E HA 0.574 4.923 4.350 -0.001 0.000 0.270 91 E C -1.417 175.170 176.600 -0.022 0.000 1.131 91 E CA -0.823 55.560 56.400 -0.028 0.000 0.884 91 E CB 0.922 30.606 29.700 -0.027 0.000 1.564 91 E HN 0.035 nan 8.360 nan 0.000 0.456 92 I N -0.016 120.535 120.570 -0.033 0.000 2.722 92 I HA 0.361 4.531 4.170 -0.001 0.000 0.295 92 I C -1.579 174.532 176.117 -0.011 0.000 1.161 92 I CA -0.899 60.390 61.300 -0.018 0.000 1.032 92 I CB 2.122 40.108 38.000 -0.022 0.000 1.244 92 I HN 0.449 nan 8.210 nan 0.000 0.421 93 K N 5.799 126.202 120.400 0.005 0.000 2.253 93 K HA 0.507 4.827 4.320 -0.001 0.000 0.277 93 K C -1.224 175.389 176.600 0.023 0.000 1.053 93 K CA -0.529 55.770 56.287 0.021 0.000 0.892 93 K CB 1.757 34.273 32.500 0.028 0.000 1.102 93 K HN 0.262 nan 8.250 nan 0.000 0.469 94 V N 3.283 123.217 119.914 0.032 0.000 2.370 94 V HA 0.174 4.294 4.120 -0.001 0.000 0.279 94 V C -0.073 176.051 176.094 0.049 0.000 1.029 94 V CA -0.587 61.731 62.300 0.031 0.000 0.870 94 V CB 1.502 33.340 31.823 0.026 0.000 0.984 94 V HN 0.723 nan 8.190 nan 0.000 0.451 95 T N 6.961 121.534 114.554 0.030 0.000 2.753 95 T HA 0.568 4.918 4.350 -0.001 0.000 0.297 95 T C -0.309 174.380 174.700 -0.018 0.000 0.981 95 T CA -0.280 61.838 62.100 0.031 0.000 0.956 95 T CB 0.550 69.432 68.868 0.023 0.000 0.936 95 T HN 0.298 nan 8.240 nan 0.000 0.463 96 L N 3.918 125.133 121.223 -0.014 0.000 2.260 96 L HA 0.378 4.718 4.340 -0.001 0.000 0.289 96 L C 0.132 176.870 176.870 -0.220 0.000 1.057 96 L CA -0.543 54.194 54.840 -0.171 0.000 0.811 96 L CB 0.816 42.764 42.059 -0.184 0.000 1.184 96 L HN 0.351 nan 8.230 nan 0.000 0.429 97 V N 4.603 124.326 119.914 -0.318 0.000 2.322 97 V HA 0.247 4.367 4.120 -0.001 0.000 0.258 97 V C 0.163 176.075 176.094 -0.303 0.000 1.074 97 V CA -0.183 61.938 62.300 -0.298 0.000 0.909 97 V CB -0.675 30.913 31.823 -0.392 0.000 1.090 97 V HN 0.374 nan 8.190 nan 0.000 0.486 98 F N 1.918 121.821 119.950 -0.078 0.000 2.378 98 F HA 0.341 4.868 4.527 -0.001 0.000 0.325 98 F C 0.966 176.776 175.800 0.016 0.000 1.097 98 F CA -0.657 57.321 58.000 -0.036 0.000 1.079 98 F CB 0.815 39.788 39.000 -0.046 0.000 1.240 98 F HN 0.433 nan 8.300 nan 0.000 0.519 99 E N 1.440 121.793 120.200 0.255 0.000 2.351 99 E HA -0.025 4.325 4.350 -0.001 0.000 0.266 99 E C -1.145 175.586 176.600 0.219 0.000 1.031 99 E CA -0.292 56.219 56.400 0.186 0.000 0.911 99 E CB 0.284 30.062 29.700 0.131 0.000 0.986 99 E HN 0.588 nan 8.360 nan 0.000 0.446 100 H N 3.176 122.328 119.070 0.137 0.000 2.502 100 H HA 0.430 4.986 4.556 -0.001 0.000 0.327 100 H C -1.290 174.110 175.328 0.120 0.000 1.099 100 H CA -0.539 55.587 56.048 0.130 0.000 1.323 100 H CB 1.445 31.307 29.762 0.166 0.000 1.450 100 H HN 0.220 nan 8.280 nan 0.000 0.502 101 V N 5.180 124.714 119.914 -0.633 0.000 2.610 101 V HA 0.165 4.284 4.120 -0.001 0.000 0.298 101 V C -0.069 175.687 176.094 -0.563 0.000 1.067 101 V CA -0.527 61.495 62.300 -0.463 0.000 0.894 101 V CB 1.712 33.438 31.823 -0.161 0.000 1.015 101 V HN 1.000 nan 8.190 nan 0.000 0.432 102 D N 3.175 123.311 120.400 -0.440 0.000 2.087 102 D HA -0.109 4.530 4.640 -0.001 0.000 0.192 102 D C 1.197 177.451 176.300 -0.077 0.000 0.993 102 D CA 1.746 55.639 54.000 -0.179 0.000 0.828 102 D CB 0.149 40.938 40.800 -0.019 0.000 0.968 102 D HN 0.778 nan 8.370 nan 0.000 0.448 103 Q N 0.890 120.665 119.800 -0.041 0.000 2.297 103 Q HA 0.100 4.439 4.340 -0.001 0.000 0.267 103 Q C -0.804 175.195 176.000 -0.002 0.000 1.006 103 Q CA -0.435 55.374 55.803 0.010 0.000 0.896 103 Q CB 0.610 29.381 28.738 0.056 0.000 1.186 103 Q HN 0.250 nan 8.270 nan 0.000 0.392 104 D N 2.471 122.883 120.400 0.020 0.000 2.592 104 D HA 0.052 4.692 4.640 -0.001 0.000 0.259 104 D C 0.674 176.998 176.300 0.040 0.000 1.144 104 D CA -0.650 53.357 54.000 0.011 0.000 1.080 104 D CB 0.422 41.229 40.800 0.011 0.000 1.225 104 D HN 0.582 nan 8.370 nan 0.000 0.619 105 L N -0.533 120.698 121.223 0.015 0.000 2.141 105 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 105 L C 2.652 179.571 176.870 0.082 0.000 1.094 105 L CA 0.872 55.727 54.840 0.026 0.000 0.763 105 L CB -0.061 41.972 42.059 -0.043 0.000 0.908 105 L HN 0.313 nan 8.230 nan 0.000 0.437 106 R N -0.776 119.761 120.500 0.060 0.000 2.073 106 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 106 R C 2.222 178.563 176.300 0.069 0.000 1.134 106 R CA 2.067 58.209 56.100 0.069 0.000 0.952 106 R CB -0.556 29.785 30.300 0.069 0.000 0.850 106 R HN 0.498 nan 8.270 nan 0.000 0.433 107 T N -2.247 112.350 114.554 0.072 0.000 2.995 107 T HA -0.160 4.190 4.350 -0.001 0.000 0.269 107 T C 1.691 176.435 174.700 0.073 0.000 1.091 107 T CA 0.820 62.955 62.100 0.059 0.000 1.128 107 T CB -0.328 68.572 68.868 0.053 0.000 0.891 107 T HN 0.279 nan 8.240 nan 0.000 0.492 108 Y N 1.581 121.871 120.300 -0.018 0.000 2.286 108 Y HA 0.285 4.834 4.550 -0.001 0.000 0.293 108 Y C 1.960 177.839 175.900 -0.034 0.000 1.124 108 Y CA 0.812 58.896 58.100 -0.026 0.000 1.178 108 Y CB -0.164 38.278 38.460 -0.030 0.000 1.010 108 Y HN 0.143 nan 8.280 nan 0.000 0.536 109 L N -0.583 120.681 121.223 0.068 0.000 2.341 109 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 109 L C 1.947 178.787 176.870 -0.051 0.000 1.115 109 L CA 0.823 55.653 54.840 -0.017 0.000 0.820 109 L CB -0.371 41.701 42.059 0.022 0.000 0.944 109 L HN 0.157 nan 8.230 nan 0.000 0.452 110 D N 1.622 122.007 120.400 -0.026 0.000 2.178 110 D HA -0.132 4.508 4.640 -0.001 0.000 0.202 110 D C 1.133 177.400 176.300 -0.055 0.000 0.974 110 D CA 0.925 54.910 54.000 -0.025 0.000 0.841 110 D CB 0.298 41.098 40.800 0.000 0.000 0.953 110 D HN 0.366 nan 8.370 nan 0.000 0.478 111 K N 0.088 120.432 120.400 -0.093 0.000 3.000 111 K HA 0.573 4.893 4.320 -0.001 0.000 0.239 111 K C -0.725 175.767 176.600 -0.180 0.000 1.269 111 K CA -0.592 55.625 56.287 -0.117 0.000 1.220 111 K CB 1.067 33.500 32.500 -0.112 0.000 1.645 111 K HN -0.168 nan 8.250 nan 0.000 0.423 112 A N 2.001 124.731 122.820 -0.150 0.000 2.318 112 A HA 0.581 4.901 4.320 -0.001 0.000 0.317 112 A C -2.548 174.972 177.584 -0.106 0.000 1.159 112 A CA -1.664 50.275 52.037 -0.163 0.000 0.799 112 A CB 0.659 19.562 19.000 -0.162 0.000 1.194 112 A HN 0.359 nan 8.150 nan 0.000 0.479 113 P HA 0.236 nan 4.420 nan 0.000 0.272 113 P C -1.757 175.510 177.300 -0.055 0.000 1.254 113 P CA -1.020 62.040 63.100 -0.066 0.000 0.795 113 P CB 0.010 31.675 31.700 -0.059 0.000 1.022 114 P HA -0.154 nan 4.420 nan 0.000 0.214 114 P C -1.127 176.157 177.300 -0.027 0.000 1.172 114 P CA 2.631 65.713 63.100 -0.030 0.000 0.925 114 P CB -2.163 29.523 31.700 -0.023 0.000 0.793 115 P HA 0.116 nan 4.420 nan 0.000 0.252 115 P C 0.880 178.165 177.300 -0.024 0.000 1.265 115 P CA 0.892 63.984 63.100 -0.013 0.000 0.775 115 P CB -0.665 31.031 31.700 -0.006 0.000 1.128 116 G N 0.455 109.226 108.800 -0.049 0.000 2.564 116 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.273 116 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.273 116 G C -0.612 174.233 174.900 -0.092 0.000 1.242 116 G CA -0.371 44.678 45.100 -0.084 0.000 0.951 116 G HN 0.304 nan 8.290 nan 0.000 0.564 117 L N 2.018 123.164 121.223 -0.129 0.000 2.312 117 L HA 0.433 4.773 4.340 -0.001 0.000 0.281 117 L C -1.643 175.186 176.870 -0.068 0.000 1.070 117 L CA -1.826 52.956 54.840 -0.097 0.000 0.805 117 L CB 1.379 43.381 42.059 -0.094 0.000 1.174 117 L HN 0.348 nan 8.230 nan 0.000 0.434 118 P HA -0.020 nan 4.420 nan 0.000 0.271 118 P C 0.333 177.663 177.300 0.050 0.000 1.233 118 P CA -0.115 62.998 63.100 0.021 0.000 0.795 118 P CB 0.646 32.357 31.700 0.019 0.000 0.936 119 A N 1.028 123.908 122.820 0.100 0.000 1.972 119 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 119 A C 1.840 179.477 177.584 0.088 0.000 1.169 119 A CA 1.510 53.643 52.037 0.160 0.000 0.635 119 A CB -0.834 18.254 19.000 0.146 0.000 0.810 119 A HN 0.511 nan 8.150 nan 0.000 0.446 120 E N -0.560 119.664 120.200 0.039 0.000 2.158 120 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 120 E C 2.067 178.681 176.600 0.023 0.000 0.982 120 E CA 1.453 57.859 56.400 0.011 0.000 0.823 120 E CB -0.761 28.941 29.700 0.003 0.000 0.766 120 E HN 0.585 nan 8.360 nan 0.000 0.468 121 T N 1.693 116.266 114.554 0.031 0.000 2.770 121 T HA 0.002 4.352 4.350 -0.001 0.000 0.263 121 T C 2.108 176.834 174.700 0.043 0.000 1.039 121 T CA 0.647 62.770 62.100 0.040 0.000 1.142 121 T CB -0.107 68.789 68.868 0.047 0.000 0.868 121 T HN 0.088 nan 8.240 nan 0.000 0.435 122 I N 0.669 121.257 120.570 0.030 0.000 2.315 122 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 122 I C 2.607 178.814 176.117 0.150 0.000 1.117 122 I CA 1.122 62.443 61.300 0.036 0.000 1.404 122 I CB -0.256 37.676 38.000 -0.113 0.000 1.071 122 I HN 0.197 nan 8.210 nan 0.000 0.419 123 K N 0.936 121.422 120.400 0.143 0.000 2.032 123 K HA -0.285 4.034 4.320 -0.001 0.000 0.209 123 K C 1.836 178.473 176.600 0.063 0.000 1.048 123 K CA 2.275 58.621 56.287 0.099 0.000 0.927 123 K CB -0.123 32.346 32.500 -0.051 0.000 0.712 123 K HN 0.159 nan 8.250 nan 0.000 0.441 124 D N -0.232 120.190 120.400 0.037 0.000 2.117 124 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 124 D C 1.856 178.176 176.300 0.033 0.000 0.987 124 D CA 1.015 55.029 54.000 0.024 0.000 0.829 124 D CB 0.019 40.827 40.800 0.013 0.000 0.961 124 D HN -0.008 nan 8.370 nan 0.000 0.460 125 L N -0.100 121.141 121.223 0.030 0.000 2.042 125 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 125 L C 2.658 179.570 176.870 0.071 0.000 1.076 125 L CA 1.161 56.008 54.840 0.010 0.000 0.749 125 L CB -1.048 40.987 42.059 -0.039 0.000 0.893 125 L HN 0.416 nan 8.230 nan 0.000 0.432 126 M N -1.244 118.416 119.600 0.100 0.000 2.319 126 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 126 M C 2.334 178.719 176.300 0.143 0.000 1.068 126 M CA 1.415 56.794 55.300 0.131 0.000 1.118 126 M CB -1.233 31.437 32.600 0.116 0.000 1.395 126 M HN 0.284 nan 8.290 nan 0.000 0.435 127 R N 0.346 120.902 120.500 0.095 0.000 2.066 127 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 127 R C 2.068 178.413 176.300 0.076 0.000 1.131 127 R CA 1.494 57.633 56.100 0.066 0.000 0.955 127 R CB -0.008 30.312 30.300 0.033 0.000 0.851 127 R HN 0.454 nan 8.270 nan 0.000 0.432 128 Q N -0.778 119.069 119.800 0.078 0.000 2.167 128 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 128 Q C 1.817 177.879 176.000 0.103 0.000 0.970 128 Q CA 1.276 57.122 55.803 0.071 0.000 0.855 128 Q CB -0.114 28.648 28.738 0.041 0.000 0.911 128 Q HN 0.309 nan 8.270 nan 0.000 0.438 129 F N 0.951 120.894 119.950 -0.013 0.000 2.186 129 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 129 F C 1.594 177.388 175.800 -0.010 0.000 1.090 129 F CA 1.157 59.144 58.000 -0.021 0.000 1.307 129 F CB 0.123 39.109 39.000 -0.022 0.000 1.019 129 F HN -0.047 nan 8.300 nan 0.000 0.489 130 L N -0.701 120.557 121.223 0.058 0.000 2.375 130 L HA 0.008 4.347 4.340 -0.001 0.000 0.215 130 L C 2.411 179.273 176.870 -0.012 0.000 1.108 130 L CA 0.444 55.276 54.840 -0.012 0.000 0.830 130 L CB -0.415 41.676 42.059 0.053 0.000 0.959 130 L HN -0.031 nan 8.230 nan 0.000 0.457 131 R N 0.030 120.546 120.500 0.028 0.000 2.075 131 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 131 R C 2.367 178.695 176.300 0.046 0.000 1.126 131 R CA 1.373 57.529 56.100 0.093 0.000 0.963 131 R CB -0.606 29.778 30.300 0.140 0.000 0.858 131 R HN 0.363 nan 8.270 nan 0.000 0.435 132 G N 0.880 109.656 108.800 -0.041 0.000 2.403 132 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 132 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 132 G C 1.311 176.039 174.900 -0.287 0.000 1.154 132 G CA 0.175 45.118 45.100 -0.261 0.000 0.784 132 G HN 0.116 nan 8.290 nan 0.000 0.538 133 L N 1.002 122.052 121.223 -0.289 0.000 2.017 133 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 133 L C 2.306 179.118 176.870 -0.097 0.000 1.073 133 L CA 2.425 57.098 54.840 -0.279 0.000 0.745 133 L CB -0.563 41.334 42.059 -0.269 0.000 0.894 133 L HN 0.234 nan 8.230 nan 0.000 0.432 134 D N -1.428 118.985 120.400 0.022 0.000 2.149 134 D HA -0.303 4.337 4.640 -0.001 0.000 0.198 134 D C 2.084 178.383 176.300 -0.002 0.000 0.990 134 D CA 1.336 55.400 54.000 0.107 0.000 0.839 134 D CB -0.239 40.651 40.800 0.150 0.000 0.948 134 D HN 0.402 nan 8.370 nan 0.000 0.460 135 F N 0.182 119.972 119.950 -0.268 0.000 2.102 135 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 135 F C 1.845 177.411 175.800 -0.390 0.000 1.105 135 F CA 0.899 58.657 58.000 -0.403 0.000 1.239 135 F CB -0.287 38.217 39.000 -0.825 0.000 0.991 135 F HN -0.034 nan 8.300 nan 0.000 0.474 136 L N 0.479 121.471 121.223 -0.386 0.000 2.012 136 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 136 L C 2.425 179.015 176.870 -0.465 0.000 1.073 136 L CA 2.095 56.630 54.840 -0.509 0.000 0.748 136 L CB -1.589 40.151 42.059 -0.532 0.000 0.891 136 L HN 0.245 nan 8.230 nan 0.000 0.431 137 H N -1.688 117.237 119.070 -0.240 0.000 2.457 137 H HA 0.003 4.559 4.556 -0.001 0.000 0.294 137 H C 2.095 177.289 175.328 -0.223 0.000 1.064 137 H CA 0.900 56.839 56.048 -0.182 0.000 1.330 137 H CB -0.002 29.689 29.762 -0.120 0.000 1.395 137 H HN 0.377 nan 8.280 nan 0.000 0.541 138 A N 0.739 123.439 122.820 -0.199 0.000 1.969 138 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 138 A C 1.679 179.062 177.584 -0.335 0.000 1.169 138 A CA 1.270 53.148 52.037 -0.264 0.000 0.635 138 A CB 0.009 18.819 19.000 -0.317 0.000 0.810 138 A HN 0.379 nan 8.150 nan 0.000 0.445 139 N N -1.013 117.412 118.700 -0.458 0.000 2.276 139 N HA 0.120 4.859 4.740 -0.001 0.000 0.212 139 N C -0.233 175.139 175.510 -0.229 0.000 1.127 139 N CA 0.558 53.367 53.050 -0.401 0.000 0.834 139 N CB -0.174 37.960 38.487 -0.589 0.000 1.014 139 N HN 0.398 nan 8.380 nan 0.000 0.491 140 C N 1.010 120.207 119.300 -0.171 0.000 4.454 140 C HA -0.167 4.292 4.460 -0.001 0.000 0.301 140 C C 0.259 175.199 174.990 -0.083 0.000 1.366 140 C CA -0.219 58.743 59.018 -0.093 0.000 2.016 140 C CB -2.789 24.908 27.740 -0.071 0.000 1.253 140 C HN 0.343 nan 8.230 nan 0.000 0.770 141 I N 0.105 120.599 120.570 -0.126 0.000 2.418 141 I HA 0.473 4.642 4.170 -0.001 0.000 0.287 141 I C -0.023 176.013 176.117 -0.136 0.000 1.008 141 I CA -0.431 60.807 61.300 -0.103 0.000 1.104 141 I CB 1.513 39.455 38.000 -0.095 0.000 1.264 141 I HN -0.072 nan 8.210 nan 0.000 0.438 142 V N 5.492 125.380 119.914 -0.043 0.000 2.328 142 V HA 0.187 4.307 4.120 -0.001 0.000 0.278 142 V C 0.245 176.366 176.094 0.044 0.000 1.021 142 V CA -0.648 61.655 62.300 0.005 0.000 0.838 142 V CB 1.018 32.890 31.823 0.083 0.000 0.999 142 V HN 0.583 nan 8.190 nan 0.000 0.447 143 H N 6.585 125.633 119.070 -0.038 0.000 3.086 143 H HA 0.175 4.731 4.556 -0.001 0.000 0.265 143 H C 1.079 176.453 175.328 0.077 0.000 1.092 143 H CA 0.009 56.080 56.048 0.038 0.000 1.487 143 H CB 0.655 30.423 29.762 0.010 0.000 1.514 143 H HN 0.477 nan 8.280 nan 0.000 0.497 144 R N 2.681 123.286 120.500 0.174 0.000 2.276 144 R HA -0.026 4.314 4.340 -0.001 0.000 0.203 144 R C -0.159 176.295 176.300 0.256 0.000 1.017 144 R CA 0.383 56.592 56.100 0.182 0.000 1.010 144 R CB 0.246 30.596 30.300 0.084 0.000 0.900 144 R HN 0.520 nan 8.270 nan 0.000 0.469 145 D N 0.091 120.740 120.400 0.415 0.000 2.527 145 D HA 0.187 4.827 4.640 -0.001 0.000 0.242 145 D C -0.953 175.564 176.300 0.361 0.000 1.285 145 D CA -0.169 54.039 54.000 0.346 0.000 0.886 145 D CB 0.207 41.154 40.800 0.245 0.000 1.402 145 D HN -0.122 nan 8.370 nan 0.000 0.528 146 L N 2.910 124.221 121.223 0.147 0.000 2.397 146 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 146 L C 0.423 177.210 176.870 -0.139 0.000 1.148 146 L CA 0.010 54.773 54.840 -0.130 0.000 0.825 146 L CB 0.689 42.698 42.059 -0.084 0.000 1.117 146 L HN 0.339 nan 8.230 nan 0.000 0.456 147 K N 1.283 121.543 120.400 -0.233 0.000 2.639 147 K HA 0.278 4.597 4.320 -0.001 0.000 0.279 147 K C -2.834 173.601 176.600 -0.275 0.000 0.976 147 K CA -1.433 54.548 56.287 -0.509 0.000 0.861 147 K CB 1.104 33.357 32.500 -0.412 0.000 1.436 147 K HN -0.041 nan 8.250 nan 0.000 0.400 148 P HA -0.254 nan 4.420 nan 0.000 0.221 148 P C 0.786 178.062 177.300 -0.040 0.000 1.141 148 P CA 1.355 64.388 63.100 -0.111 0.000 0.794 148 P CB 0.212 31.889 31.700 -0.039 0.000 0.764 149 E N 0.316 120.496 120.200 -0.034 0.000 2.107 149 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 149 E C 0.954 177.563 176.600 0.015 0.000 0.982 149 E CA 1.171 57.576 56.400 0.007 0.000 0.809 149 E CB -0.157 29.557 29.700 0.022 0.000 0.756 149 E HN 0.281 nan 8.360 nan 0.000 0.459 150 N N -0.017 118.694 118.700 0.018 0.000 2.187 150 N HA 0.106 4.845 4.740 -0.001 0.000 0.212 150 N C -0.174 175.359 175.510 0.038 0.000 1.152 150 N CA -0.058 53.017 53.050 0.042 0.000 0.872 150 N CB 0.173 38.728 38.487 0.113 0.000 1.025 150 N HN 0.081 nan 8.380 nan 0.000 0.514 151 I N 1.865 122.446 120.570 0.019 0.000 2.313 151 I HA 0.224 4.394 4.170 -0.001 0.000 0.286 151 I C -0.265 175.859 176.117 0.012 0.000 1.091 151 I CA -0.612 60.716 61.300 0.047 0.000 1.216 151 I CB 0.375 38.425 38.000 0.084 0.000 1.434 151 I HN -0.052 nan 8.210 nan 0.000 0.487 152 L N 6.078 127.305 121.223 0.007 0.000 2.371 152 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 152 L C -0.187 176.656 176.870 -0.045 0.000 1.124 152 L CA -0.685 54.141 54.840 -0.024 0.000 0.816 152 L CB 1.216 43.255 42.059 -0.033 0.000 1.129 152 L HN 0.207 nan 8.230 nan 0.000 0.448 153 V N 1.336 121.207 119.914 -0.073 0.000 2.443 153 V HA 0.225 4.344 4.120 -0.001 0.000 0.293 153 V C 0.319 176.374 176.094 -0.065 0.000 1.021 153 V CA -0.533 61.697 62.300 -0.117 0.000 0.848 153 V CB 1.677 33.330 31.823 -0.283 0.000 0.998 153 V HN 0.857 nan 8.190 nan 0.000 0.424 154 T N 2.638 117.163 114.554 -0.048 0.000 2.813 154 T HA 0.101 4.450 4.350 -0.001 0.000 0.297 154 T C 1.598 176.306 174.700 0.013 0.000 1.036 154 T CA 0.432 62.524 62.100 -0.013 0.000 1.044 154 T CB 1.077 69.943 68.868 -0.003 0.000 0.993 154 T HN 1.009 nan 8.240 nan 0.000 0.535 155 S N 1.653 117.375 115.700 0.037 0.000 2.419 155 S HA -0.008 4.462 4.470 -0.001 0.000 0.233 155 S C 2.238 176.869 174.600 0.053 0.000 1.016 155 S CA 1.148 59.383 58.200 0.058 0.000 0.974 155 S CB -0.920 62.316 63.200 0.060 0.000 0.786 155 S HN 0.913 nan 8.310 nan 0.000 0.492 156 G N 0.854 109.675 108.800 0.036 0.000 2.484 156 G HA2 0.349 4.309 3.960 -0.001 0.000 0.218 156 G HA3 0.349 4.309 3.960 -0.001 0.000 0.218 156 G C 1.118 176.030 174.900 0.020 0.000 1.130 156 G CA 0.287 45.403 45.100 0.028 0.000 0.784 156 G HN 1.489 nan 8.290 nan 0.000 0.543 157 G N -1.669 107.135 108.800 0.006 0.000 2.184 157 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.206 157 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.206 157 G C 0.296 175.159 174.900 -0.061 0.000 0.995 157 G CA 0.204 45.291 45.100 -0.022 0.000 0.651 157 G HN 0.607 nan 8.290 nan 0.000 0.511 158 T N 1.187 115.714 114.554 -0.046 0.000 2.869 158 T HA 0.503 4.852 4.350 -0.001 0.000 0.295 158 T C 0.471 175.137 174.700 -0.058 0.000 0.987 158 T CA -0.166 61.906 62.100 -0.046 0.000 1.109 158 T CB 2.467 71.315 68.868 -0.033 0.000 0.932 158 T HN 0.419 nan 8.240 nan 0.000 0.518 159 V N 4.715 124.604 119.914 -0.042 0.000 2.383 159 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 159 V C 0.238 176.334 176.094 0.004 0.000 1.036 159 V CA -0.427 61.860 62.300 -0.021 0.000 0.889 159 V CB 0.712 32.552 31.823 0.029 0.000 0.985 159 V HN 0.734 nan 8.190 nan 0.000 0.459 160 K N 5.728 126.132 120.400 0.006 0.000 2.450 160 K HA 0.585 4.904 4.320 -0.001 0.000 0.257 160 K C -0.938 175.685 176.600 0.039 0.000 0.953 160 K CA -0.569 55.729 56.287 0.019 0.000 0.844 160 K CB 2.010 34.524 32.500 0.023 0.000 1.103 160 K HN 0.521 nan 8.250 nan 0.000 0.429 161 L N 2.283 123.521 121.223 0.025 0.000 2.417 161 L HA 0.542 4.881 4.340 -0.001 0.000 0.268 161 L C 0.282 177.293 176.870 0.236 0.000 1.158 161 L CA -0.251 54.624 54.840 0.059 0.000 0.819 161 L CB 1.013 43.022 42.059 -0.083 0.000 1.112 161 L HN 0.737 nan 8.230 nan 0.000 0.458 162 A N 0.792 123.780 122.820 0.278 0.000 2.564 162 A HA 0.504 4.824 4.320 -0.001 0.000 0.288 162 A C -0.675 176.972 177.584 0.105 0.000 1.164 162 A CA -0.488 51.659 52.037 0.184 0.000 0.712 162 A CB 1.270 20.244 19.000 -0.043 0.000 1.303 162 A HN 0.816 nan 8.150 nan 0.000 0.418 163 D N -0.539 119.594 120.400 -0.446 0.000 2.699 163 D HA -0.186 4.453 4.640 -0.001 0.000 0.239 163 D C 0.291 176.229 176.300 -0.603 0.000 1.136 163 D CA 1.688 55.302 54.000 -0.643 0.000 0.668 163 D CB -1.280 39.280 40.800 -0.401 0.000 1.060 163 D HN 0.570 nan 8.370 nan 0.000 0.429 164 F N -0.986 118.692 119.950 -0.453 0.000 2.304 164 F HA 0.314 4.841 4.527 -0.001 0.000 0.267 164 F C 2.215 177.767 175.800 -0.413 0.000 1.062 164 F CA 0.456 58.115 58.000 -0.569 0.000 1.112 164 F CB -0.669 38.242 39.000 -0.148 0.000 1.118 164 F HN -0.050 nan 8.300 nan 0.000 0.575 165 G N 1.676 110.416 108.800 -0.099 0.000 3.581 165 G HA2 0.406 4.366 3.960 -0.001 0.000 0.255 165 G HA3 0.406 4.366 3.960 -0.001 0.000 0.255 165 G C -0.099 174.693 174.900 -0.180 0.000 1.121 165 G CA -0.235 44.828 45.100 -0.062 0.000 1.739 165 G HN 0.338 nan 8.290 nan 0.000 0.646 166 L N 0.782 121.841 121.223 -0.273 0.000 3.094 166 L HA 0.287 4.627 4.340 -0.001 0.000 0.254 166 L C 2.018 178.785 176.870 -0.171 0.000 1.298 166 L CA -0.383 54.260 54.840 -0.328 0.000 1.050 166 L CB 0.647 42.309 42.059 -0.662 0.000 1.420 166 L HN 0.332 nan 8.230 nan 0.000 0.548 167 A N 0.495 123.264 122.820 -0.086 0.000 1.840 167 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 167 A C 2.284 179.878 177.584 0.016 0.000 1.198 167 A CA 1.154 53.177 52.037 -0.024 0.000 0.608 167 A CB -0.152 18.821 19.000 -0.045 0.000 0.839 167 A HN 0.425 nan 8.150 nan 0.000 0.443 168 R N -0.486 120.016 120.500 0.003 0.000 2.299 168 R HA 0.202 4.541 4.340 -0.001 0.000 0.197 168 R C 1.435 177.780 176.300 0.076 0.000 0.971 168 R CA 0.539 56.660 56.100 0.034 0.000 1.030 168 R CB -0.198 30.108 30.300 0.012 0.000 0.932 168 R HN 0.654 nan 8.270 nan 0.000 0.477 169 I N -1.456 119.158 120.570 0.073 0.000 3.030 169 I HA -0.100 4.069 4.170 -0.001 0.000 0.270 169 I C 0.895 177.270 176.117 0.430 0.000 1.211 169 I CA 0.742 62.131 61.300 0.149 0.000 1.479 169 I CB 0.104 38.121 38.000 0.028 0.000 1.105 169 I HN 0.078 nan 8.210 nan 0.000 0.447 170 Y N 0.727 121.091 120.300 0.107 0.000 2.467 170 Y HA 0.240 4.789 4.550 -0.001 0.000 0.250 170 Y C 2.528 178.475 175.900 0.079 0.000 1.155 170 Y CA -0.736 57.436 58.100 0.119 0.000 1.249 170 Y CB -0.290 38.267 38.460 0.161 0.000 1.146 170 Y HN 0.019 nan 8.280 nan 0.000 0.524 171 S N -0.251 115.584 115.700 0.225 0.000 2.368 171 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 171 S C 1.854 176.527 174.600 0.122 0.000 1.030 171 S CA 1.448 59.726 58.200 0.129 0.000 0.999 171 S CB -0.583 62.675 63.200 0.097 0.000 0.844 171 S HN 0.612 nan 8.310 nan 0.000 0.459 172 Y N 2.171 122.500 120.300 0.048 0.000 2.114 172 Y HA -0.197 4.353 4.550 -0.001 0.000 0.284 172 Y C 2.550 178.451 175.900 0.001 0.000 1.143 172 Y CA 1.773 59.888 58.100 0.024 0.000 1.135 172 Y CB -0.510 37.969 38.460 0.031 0.000 0.980 172 Y HN 0.204 nan 8.280 nan 0.000 0.499 173 Q N -0.503 119.359 119.800 0.103 0.000 2.002 173 Q HA -0.259 4.081 4.340 -0.001 0.000 0.204 173 Q C 2.324 178.236 176.000 -0.147 0.000 0.988 173 Q CA 2.217 57.980 55.803 -0.067 0.000 0.843 173 Q CB -0.294 28.389 28.738 -0.091 0.000 0.908 173 Q HN 0.502 nan 8.270 nan 0.000 0.420 174 M N 0.195 119.737 119.600 -0.097 0.000 2.106 174 M HA -0.225 4.255 4.480 -0.001 0.000 0.259 174 M C 2.120 178.358 176.300 -0.104 0.000 1.068 174 M CA 1.911 57.153 55.300 -0.098 0.000 1.100 174 M CB -0.569 31.996 32.600 -0.058 0.000 1.351 174 M HN 0.274 nan 8.290 nan 0.000 0.404 175 A N -0.594 122.161 122.820 -0.109 0.000 2.024 175 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 175 A C 2.166 179.656 177.584 -0.158 0.000 1.164 175 A CA 1.472 53.438 52.037 -0.117 0.000 0.643 175 A CB -0.948 17.985 19.000 -0.112 0.000 0.806 175 A HN 0.509 nan 8.150 nan 0.000 0.451 176 L N -0.982 120.104 121.223 -0.228 0.000 2.095 176 L HA -0.019 4.321 4.340 -0.001 0.000 0.204 176 L C 0.386 177.174 176.870 -0.137 0.000 1.080 176 L CA 0.976 55.684 54.840 -0.220 0.000 0.759 176 L CB -0.352 41.527 42.059 -0.299 0.000 0.914 176 L HN 0.205 nan 8.230 nan 0.000 0.439 177 T N 1.088 115.566 114.554 -0.126 0.000 2.874 177 T HA 0.310 4.660 4.350 -0.001 0.000 0.321 177 T C -2.431 172.218 174.700 -0.085 0.000 1.075 177 T CA -1.294 60.749 62.100 -0.095 0.000 0.966 177 T CB 1.219 70.030 68.868 -0.094 0.000 1.001 177 T HN -0.160 nan 8.240 nan 0.000 0.476 178 P HA 0.104 nan 4.420 nan 0.000 0.258 178 P C -0.483 176.782 177.300 -0.059 0.000 1.187 178 P CA 0.033 63.099 63.100 -0.056 0.000 0.767 178 P CB 0.276 31.950 31.700 -0.043 0.000 0.770 179 V N 5.029 124.904 119.914 -0.064 0.000 2.732 179 V HA 0.401 4.520 4.120 -0.001 0.000 0.310 179 V C 0.292 176.351 176.094 -0.059 0.000 1.053 179 V CA -0.640 61.616 62.300 -0.073 0.000 0.957 179 V CB 2.364 34.127 31.823 -0.100 0.000 1.018 179 V HN 0.151 nan 8.190 nan 0.000 0.452 180 V N 3.588 123.465 119.914 -0.062 0.000 2.487 180 V HA 0.610 4.730 4.120 -0.001 0.000 0.298 180 V C -0.398 175.651 176.094 -0.074 0.000 1.028 180 V CA -0.356 61.911 62.300 -0.054 0.000 0.860 180 V CB 1.839 33.638 31.823 -0.040 0.000 0.991 180 V HN 0.615 nan 8.190 nan 0.000 0.427 181 V N 2.459 122.327 119.914 -0.077 0.000 3.074 181 V HA 0.469 4.589 4.120 -0.001 0.000 0.314 181 V C 0.198 176.206 176.094 -0.144 0.000 1.117 181 V CA -0.768 61.471 62.300 -0.102 0.000 1.014 181 V CB 2.578 34.352 31.823 -0.081 0.000 1.057 181 V HN 0.821 nan 8.190 nan 0.000 0.438 182 T N 4.027 118.450 114.554 -0.217 0.000 2.769 182 T HA 0.281 4.630 4.350 -0.001 0.000 0.293 182 T C 0.699 175.270 174.700 -0.215 0.000 0.931 182 T CA 0.152 61.998 62.100 -0.425 0.000 1.139 182 T CB -0.229 68.309 68.868 -0.550 0.000 0.881 182 T HN 0.560 nan 8.240 nan 0.000 0.532 183 L N 0.200 121.318 121.223 -0.176 0.000 2.928 183 L HA 0.384 4.723 4.340 -0.001 0.000 0.246 183 L C 1.169 178.159 176.870 0.199 0.000 1.239 183 L CA -0.672 54.195 54.840 0.045 0.000 1.035 183 L CB -0.216 41.882 42.059 0.065 0.000 1.360 183 L HN 0.531 nan 8.230 nan 0.000 0.529 184 W N 0.056 121.356 121.300 0.000 0.000 2.453 184 W HA 0.022 4.682 4.660 -0.001 0.000 0.289 184 W C 1.541 177.998 176.519 -0.102 0.000 1.215 184 W CA 0.427 57.687 57.345 -0.142 0.000 1.297 184 W CB -0.865 28.339 29.460 -0.427 0.000 1.113 184 W HN 0.273 nan 8.180 nan 0.000 0.551 185 Y N 0.092 120.650 120.300 0.429 0.000 2.468 185 Y HA 0.240 4.789 4.550 -0.001 0.000 0.268 185 Y C 1.329 177.467 175.900 0.396 0.000 1.177 185 Y CA -0.471 57.873 58.100 0.405 0.000 1.265 185 Y CB -0.505 38.130 38.460 0.293 0.000 1.103 185 Y HN -0.443 nan 8.280 nan 0.000 0.522 186 R N 1.569 122.291 120.500 0.369 0.000 2.643 186 R HA 0.331 4.670 4.340 -0.001 0.000 0.270 186 R C 0.283 176.576 176.300 -0.011 0.000 1.061 186 R CA 0.053 56.264 56.100 0.185 0.000 1.107 186 R CB 0.535 30.883 30.300 0.080 0.000 0.999 186 R HN 0.227 nan 8.270 nan 0.000 0.460 187 A N 4.817 127.530 122.820 -0.178 0.000 2.340 187 A HA 0.335 4.655 4.320 -0.001 0.000 0.268 187 A C -1.498 175.653 177.584 -0.722 0.000 1.100 187 A CA -1.408 50.222 52.037 -0.678 0.000 0.803 187 A CB 0.379 19.182 19.000 -0.330 0.000 1.043 187 A HN 0.407 nan 8.150 nan 0.000 0.488 188 P HA -0.223 nan 4.420 nan 0.000 0.216 188 P C 1.317 178.286 177.300 -0.551 0.000 1.153 188 P CA 1.755 64.398 63.100 -0.760 0.000 0.858 188 P CB 0.115 31.299 31.700 -0.860 0.000 0.789 189 E N -0.179 119.654 120.200 -0.612 0.000 2.110 189 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 189 E C 1.930 178.263 176.600 -0.445 0.000 0.988 189 E CA 1.319 57.409 56.400 -0.516 0.000 0.804 189 E CB -1.554 27.842 29.700 -0.508 0.000 0.745 189 E HN 0.105 nan 8.360 nan 0.000 0.458 190 V N 1.924 121.609 119.914 -0.382 0.000 2.343 190 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 190 V C 2.695 178.677 176.094 -0.187 0.000 1.051 190 V CA 1.532 63.663 62.300 -0.283 0.000 1.036 190 V CB -0.597 31.182 31.823 -0.073 0.000 0.654 190 V HN 0.167 nan 8.190 nan 0.000 0.451 191 L N -0.586 120.527 121.223 -0.184 0.000 2.141 191 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 191 L C 1.727 178.555 176.870 -0.070 0.000 1.094 191 L CA 1.265 56.041 54.840 -0.106 0.000 0.763 191 L CB -0.330 41.652 42.059 -0.128 0.000 0.908 191 L HN 0.303 nan 8.230 nan 0.000 0.437 192 L N -0.408 120.742 121.223 -0.122 0.000 2.791 192 L HA 0.131 4.470 4.340 -0.001 0.000 0.239 192 L C 0.233 177.039 176.870 -0.107 0.000 1.203 192 L CA -0.214 54.589 54.840 -0.061 0.000 1.002 192 L CB -0.320 41.697 42.059 -0.070 0.000 1.295 192 L HN 0.251 nan 8.230 nan 0.000 0.504 193 Q N 1.063 120.774 119.800 -0.149 0.000 2.402 193 Q HA -0.207 4.132 4.340 -0.001 0.000 0.356 193 Q C 0.693 176.538 176.000 -0.259 0.000 1.344 193 Q CA 0.646 56.331 55.803 -0.198 0.000 1.062 193 Q CB -1.219 27.486 28.738 -0.054 0.000 1.268 193 Q HN 0.729 nan 8.270 nan 0.000 0.383 194 S N -1.293 114.179 115.700 -0.380 0.000 2.632 194 S HA 0.338 4.807 4.470 -0.001 0.000 0.267 194 S C 0.457 174.822 174.600 -0.393 0.000 1.193 194 S CA -0.663 57.337 58.200 -0.334 0.000 1.003 194 S CB 1.049 64.032 63.200 -0.362 0.000 1.073 194 S HN 0.216 nan 8.310 nan 0.000 0.553 195 T N 2.180 116.591 114.554 -0.238 0.000 2.848 195 T HA 0.249 4.598 4.350 -0.001 0.000 0.283 195 T C -0.462 174.154 174.700 -0.140 0.000 0.919 195 T CA 0.059 62.083 62.100 -0.128 0.000 1.071 195 T CB -1.182 67.665 68.868 -0.034 0.000 0.912 195 T HN 0.409 nan 8.240 nan 0.000 0.570 196 Y N 1.678 121.937 120.300 -0.069 0.000 2.844 196 Y HA 0.219 4.768 4.550 -0.001 0.000 0.350 196 Y C 1.030 176.882 175.900 -0.079 0.000 1.277 196 Y CA 0.393 58.450 58.100 -0.072 0.000 1.478 196 Y CB 0.204 38.640 38.460 -0.040 0.000 1.346 196 Y HN 0.775 nan 8.280 nan 0.000 0.660 197 A N -0.079 122.792 122.820 0.087 0.000 2.493 197 A HA 0.486 4.806 4.320 -0.001 0.000 0.300 197 A C 0.611 178.209 177.584 0.024 0.000 1.152 197 A CA -0.185 51.853 52.037 0.002 0.000 0.643 197 A CB 0.136 19.068 19.000 -0.114 0.000 1.316 197 A HN 0.589 nan 8.150 nan 0.000 0.469 198 T N 0.253 114.796 114.554 -0.018 0.000 2.851 198 T HA 0.069 4.418 4.350 -0.001 0.000 0.262 198 T C -1.158 173.510 174.700 -0.054 0.000 1.043 198 T CA 1.877 63.973 62.100 -0.007 0.000 1.140 198 T CB -1.186 67.615 68.868 -0.112 0.000 0.872 198 T HN 0.447 nan 8.240 nan 0.000 0.446 199 P HA 0.055 nan 4.420 nan 0.000 0.234 199 P C 1.268 178.575 177.300 0.011 0.000 1.162 199 P CA 0.264 63.317 63.100 -0.079 0.000 0.759 199 P CB -0.426 31.207 31.700 -0.111 0.000 0.813 200 V N 0.088 120.022 119.914 0.032 0.000 2.490 200 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 200 V C 2.038 178.241 176.094 0.181 0.000 1.061 200 V CA 1.891 64.238 62.300 0.079 0.000 1.064 200 V CB -0.910 30.967 31.823 0.090 0.000 0.670 200 V HN 0.193 nan 8.190 nan 0.000 0.461 201 D N -0.412 120.107 120.400 0.199 0.000 2.117 201 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 201 D C 2.215 178.653 176.300 0.230 0.000 0.982 201 D CA 1.085 55.227 54.000 0.236 0.000 0.828 201 D CB -0.106 40.880 40.800 0.310 0.000 0.967 201 D HN 0.252 nan 8.370 nan 0.000 0.464 202 M N -0.190 119.517 119.600 0.179 0.000 2.202 202 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 202 M C 2.048 178.475 176.300 0.211 0.000 1.063 202 M CA 0.786 56.181 55.300 0.158 0.000 1.097 202 M CB -1.069 31.581 32.600 0.083 0.000 1.382 202 M HN 0.340 nan 8.290 nan 0.000 0.413 203 W N 0.922 122.272 121.300 0.083 0.000 2.358 203 W HA -0.150 4.510 4.660 -0.001 0.000 0.303 203 W C 1.892 178.521 176.519 0.182 0.000 1.208 203 W CA 1.635 59.043 57.345 0.105 0.000 1.274 203 W CB -0.350 29.143 29.460 0.055 0.000 1.138 203 W HN 0.197 nan 8.180 nan 0.000 0.515 204 S N 0.687 116.633 115.700 0.411 0.000 2.423 204 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 204 S C 1.809 176.565 174.600 0.260 0.000 1.014 204 S CA 1.387 59.808 58.200 0.367 0.000 0.965 204 S CB -0.477 62.921 63.200 0.330 0.000 0.785 204 S HN 0.111 nan 8.310 nan 0.000 0.495 205 V N 1.640 121.711 119.914 0.261 0.000 2.427 205 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 205 V C 2.577 178.752 176.094 0.136 0.000 1.051 205 V CA 1.843 64.312 62.300 0.283 0.000 1.048 205 V CB -1.415 30.607 31.823 0.332 0.000 0.666 205 V HN 0.575 nan 8.190 nan 0.000 0.456 206 G N -1.047 107.786 108.800 0.055 0.000 2.402 206 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 206 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 206 G C 1.699 176.604 174.900 0.008 0.000 1.162 206 G CA 1.219 46.320 45.100 0.001 0.000 0.777 206 G HN 0.542 nan 8.290 nan 0.000 0.539 207 C N 0.405 119.708 119.300 0.006 0.000 2.425 207 C HA 0.098 4.558 4.460 -0.001 0.000 0.277 207 C C 2.767 177.849 174.990 0.153 0.000 1.280 207 C CA 0.333 59.405 59.018 0.090 0.000 1.744 207 C CB -0.881 27.057 27.740 0.329 0.000 1.989 207 C HN 0.451 nan 8.230 nan 0.000 0.491 208 I N -0.433 120.226 120.570 0.148 0.000 2.584 208 I HA -0.076 4.094 4.170 -0.001 0.000 0.255 208 I C 2.281 178.402 176.117 0.006 0.000 1.145 208 I CA 1.011 62.334 61.300 0.039 0.000 1.462 208 I CB -0.456 37.445 38.000 -0.164 0.000 1.102 208 I HN 0.223 nan 8.210 nan 0.000 0.433 209 F N 2.287 122.175 119.950 -0.105 0.000 2.216 209 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 209 F C 2.323 178.160 175.800 0.062 0.000 1.085 209 F CA 1.185 59.157 58.000 -0.046 0.000 1.326 209 F CB -0.260 38.720 39.000 -0.033 0.000 1.027 209 F HN -0.014 nan 8.300 nan 0.000 0.497 210 A N -0.397 122.340 122.820 -0.138 0.000 1.970 210 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 210 A C 2.158 179.667 177.584 -0.125 0.000 1.170 210 A CA 1.201 53.112 52.037 -0.211 0.000 0.645 210 A CB -0.809 18.067 19.000 -0.206 0.000 0.816 210 A HN 0.505 nan 8.150 nan 0.000 0.447 211 E N -0.605 119.546 120.200 -0.082 0.000 2.347 211 E HA -0.058 4.292 4.350 -0.001 0.000 0.196 211 E C 1.754 178.302 176.600 -0.087 0.000 1.008 211 E CA 0.547 56.915 56.400 -0.054 0.000 0.852 211 E CB -0.169 29.550 29.700 0.031 0.000 0.783 211 E HN 0.661 nan 8.360 nan 0.000 0.505 212 M N -0.737 118.772 119.600 -0.152 0.000 2.319 212 M HA -0.034 4.446 4.480 -0.001 0.000 0.265 212 M C 0.574 176.611 176.300 -0.439 0.000 1.068 212 M CA 0.980 56.108 55.300 -0.286 0.000 1.118 212 M CB 0.249 32.629 32.600 -0.366 0.000 1.395 212 M HN 0.104 nan 8.290 nan 0.000 0.435 213 F N -0.939 118.885 119.950 -0.209 0.000 2.641 213 F HA 0.226 4.752 4.527 -0.001 0.000 0.302 213 F C 1.694 177.404 175.800 -0.149 0.000 1.098 213 F CA 0.060 57.950 58.000 -0.184 0.000 1.318 213 F CB 0.104 38.950 39.000 -0.256 0.000 1.035 213 F HN -0.051 nan 8.300 nan 0.000 0.551 214 R N -1.010 119.478 120.500 -0.021 0.000 2.551 214 R HA 0.270 4.609 4.340 -0.001 0.000 0.202 214 R C 0.619 176.888 176.300 -0.051 0.000 0.861 214 R CA -0.302 55.773 56.100 -0.042 0.000 1.018 214 R CB 0.397 30.652 30.300 -0.074 0.000 1.435 214 R HN -0.141 nan 8.270 nan 0.000 0.659 215 R N 0.939 121.406 120.500 -0.055 0.000 3.651 215 R HA -0.167 4.172 4.340 -0.001 0.000 0.292 215 R C -0.886 175.396 176.300 -0.030 0.000 1.161 215 R CA 1.065 57.141 56.100 -0.040 0.000 0.787 215 R CB -1.201 29.073 30.300 -0.044 0.000 1.249 215 R HN 0.121 nan 8.270 nan 0.000 0.476 216 K N -0.036 120.339 120.400 -0.041 0.000 2.579 216 K HA 0.249 4.569 4.320 -0.001 0.000 0.257 216 K C -2.834 173.709 176.600 -0.094 0.000 0.950 216 K CA -1.796 54.457 56.287 -0.056 0.000 0.862 216 K CB 1.615 34.068 32.500 -0.077 0.000 1.317 216 K HN -0.317 nan 8.250 nan 0.000 0.436 217 P HA -0.162 nan 4.420 nan 0.000 0.267 217 P C 0.288 177.420 177.300 -0.280 0.000 1.175 217 P CA -0.021 62.989 63.100 -0.151 0.000 0.763 217 P CB 0.481 32.004 31.700 -0.295 0.000 0.795 218 L N 3.483 124.499 121.223 -0.345 0.000 2.034 218 L HA 0.151 4.491 4.340 -0.001 0.000 0.203 218 L C 0.499 176.952 176.870 -0.695 0.000 1.074 218 L CA 1.774 56.258 54.840 -0.592 0.000 0.748 218 L CB -0.457 41.101 42.059 -0.836 0.000 0.905 218 L HN 0.182 nan 8.230 nan 0.000 0.439 219 F N -1.233 118.593 119.950 -0.206 0.000 2.450 219 F HA 0.448 4.975 4.527 -0.001 0.000 0.332 219 F C -0.067 175.464 175.800 -0.448 0.000 1.093 219 F CA -1.031 56.843 58.000 -0.210 0.000 1.003 219 F CB 1.020 39.983 39.000 -0.063 0.000 1.151 219 F HN -0.283 nan 8.300 nan 0.000 0.474 220 C N 2.346 121.482 119.300 -0.273 0.000 2.660 220 C HA 0.700 5.159 4.460 -0.001 0.000 0.336 220 C C 0.363 175.251 174.990 -0.169 0.000 1.058 220 C CA -1.037 57.590 59.018 -0.651 0.000 1.368 220 C CB 0.306 27.585 27.740 -0.768 0.000 1.884 220 C HN 1.037 nan 8.230 nan 0.000 0.454 221 G N 2.071 110.918 108.800 0.078 0.000 2.416 221 G HA2 0.374 4.333 3.960 -0.001 0.000 0.329 221 G HA3 0.374 4.333 3.960 -0.001 0.000 0.329 221 G C 0.502 175.539 174.900 0.229 0.000 1.173 221 G CA -0.106 45.089 45.100 0.159 0.000 0.929 221 G HN 0.581 nan 8.290 nan 0.000 0.475 222 N N 0.469 119.261 118.700 0.152 0.000 2.062 222 N HA -0.096 4.643 4.740 -0.001 0.000 0.191 222 N C 1.644 177.229 175.510 0.126 0.000 1.042 222 N CA 1.715 54.849 53.050 0.140 0.000 0.845 222 N CB 0.073 38.617 38.487 0.096 0.000 1.024 222 N HN 0.581 nan 8.380 nan 0.000 0.424 223 S N -1.420 114.343 115.700 0.106 0.000 2.786 223 S HA 0.374 4.844 4.470 -0.001 0.000 0.302 223 S C 0.929 175.585 174.600 0.094 0.000 1.080 223 S CA -0.660 57.593 58.200 0.088 0.000 0.925 223 S CB 0.821 64.063 63.200 0.070 0.000 1.325 223 S HN 0.214 nan 8.310 nan 0.000 0.576 224 E N 0.619 120.867 120.200 0.079 0.000 2.046 224 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 224 E C 2.329 178.993 176.600 0.107 0.000 0.982 224 E CA 1.046 57.493 56.400 0.078 0.000 0.800 224 E CB -0.500 29.238 29.700 0.065 0.000 0.756 224 E HN 0.683 nan 8.360 nan 0.000 0.449 225 A N 1.679 124.576 122.820 0.127 0.000 1.940 225 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 225 A C 1.906 179.617 177.584 0.211 0.000 1.176 225 A CA 1.938 54.089 52.037 0.189 0.000 0.631 225 A CB -0.466 18.610 19.000 0.126 0.000 0.814 225 A HN 0.179 nan 8.150 nan 0.000 0.446 226 D N -1.169 119.318 120.400 0.145 0.000 2.178 226 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 226 D C 2.035 178.403 176.300 0.114 0.000 0.974 226 D CA 1.437 55.518 54.000 0.134 0.000 0.841 226 D CB -0.144 40.720 40.800 0.107 0.000 0.953 226 D HN 0.422 nan 8.370 nan 0.000 0.478 227 Q N -0.356 119.499 119.800 0.091 0.000 2.084 227 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 227 Q C 1.997 177.935 176.000 -0.103 0.000 0.978 227 Q CA 1.012 56.835 55.803 0.033 0.000 0.844 227 Q CB -0.294 28.474 28.738 0.049 0.000 0.898 227 Q HN 0.245 nan 8.270 nan 0.000 0.426 228 L N -0.434 120.735 121.223 -0.090 0.000 2.046 228 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 228 L C 2.267 178.949 176.870 -0.314 0.000 1.077 228 L CA 1.955 56.581 54.840 -0.356 0.000 0.747 228 L CB -1.967 40.038 42.059 -0.090 0.000 0.896 228 L HN 0.456 nan 8.230 nan 0.000 0.432 229 G N -0.049 108.833 108.800 0.137 0.000 2.469 229 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 229 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 229 G C 1.709 176.674 174.900 0.108 0.000 1.150 229 G CA 0.429 45.685 45.100 0.261 0.000 0.763 229 G HN 0.261 nan 8.290 nan 0.000 0.561 230 K N 0.189 120.614 120.400 0.040 0.000 2.148 230 K HA 0.092 4.411 4.320 -0.001 0.000 0.204 230 K C 2.411 179.035 176.600 0.040 0.000 1.050 230 K CA 0.511 56.850 56.287 0.087 0.000 0.942 230 K CB -0.247 32.338 32.500 0.141 0.000 0.724 230 K HN 0.431 nan 8.250 nan 0.000 0.446 231 I N -0.159 120.224 120.570 -0.311 0.000 2.277 231 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 231 I C 1.818 177.814 176.117 -0.201 0.000 1.094 231 I CA 0.939 61.916 61.300 -0.539 0.000 1.393 231 I CB -0.289 37.225 38.000 -0.810 0.000 1.078 231 I HN -0.081 nan 8.210 nan 0.000 0.417 232 F N 0.860 120.767 119.950 -0.073 0.000 2.365 232 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 232 F C 1.979 177.789 175.800 0.016 0.000 1.090 232 F CA 0.892 58.854 58.000 -0.063 0.000 1.408 232 F CB -0.782 38.104 39.000 -0.189 0.000 1.060 232 F HN 0.102 nan 8.300 nan 0.000 0.534 233 D N -0.291 120.229 120.400 0.200 0.000 2.363 233 D HA 0.020 4.660 4.640 -0.001 0.000 0.226 233 D C 2.050 178.436 176.300 0.144 0.000 1.020 233 D CA 0.691 54.788 54.000 0.161 0.000 0.892 233 D CB 0.252 41.136 40.800 0.140 0.000 0.900 233 D HN 0.302 nan 8.370 nan 0.000 0.531 234 L N -0.410 120.918 121.223 0.175 0.000 2.588 234 L HA 0.188 4.528 4.340 -0.001 0.000 0.194 234 L C 2.245 179.203 176.870 0.147 0.000 1.070 234 L CA 0.160 55.096 54.840 0.161 0.000 0.852 234 L CB -0.099 42.096 42.059 0.226 0.000 1.199 234 L HN -0.100 nan 8.230 nan 0.000 0.486 235 I N -1.316 119.366 120.570 0.186 0.000 3.059 235 I HA 0.348 4.517 4.170 -0.001 0.000 0.270 235 I C 0.898 177.111 176.117 0.160 0.000 1.238 235 I CA 0.589 61.996 61.300 0.178 0.000 1.478 235 I CB -0.475 37.671 38.000 0.242 0.000 1.097 235 I HN 0.237 nan 8.210 nan 0.000 0.455 236 G N 1.928 110.829 108.800 0.169 0.000 2.692 236 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 236 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 236 G C -1.022 173.942 174.900 0.108 0.000 1.243 236 G CA -0.428 44.744 45.100 0.120 0.000 0.782 236 G HN 0.340 nan 8.290 nan 0.000 0.625 237 L N 2.800 124.018 121.223 -0.009 0.000 2.462 237 L HA 0.517 4.857 4.340 -0.001 0.000 0.272 237 L C -1.246 175.538 176.870 -0.144 0.000 1.166 237 L CA -0.849 53.877 54.840 -0.191 0.000 0.880 237 L CB 0.202 42.111 42.059 -0.251 0.000 1.142 237 L HN 0.523 nan 8.230 nan 0.000 0.473 238 P HA 0.272 nan 4.420 nan 0.000 0.270 238 P C -2.497 174.774 177.300 -0.048 0.000 1.223 238 P CA -0.554 62.461 63.100 -0.142 0.000 0.785 238 P CB -0.375 31.044 31.700 -0.468 0.000 0.923 239 P HA 0.191 nan 4.420 nan 0.000 0.274 239 P C 0.987 178.324 177.300 0.062 0.000 1.256 239 P CA 0.631 63.748 63.100 0.028 0.000 0.795 239 P CB -0.054 31.676 31.700 0.050 0.000 1.038 240 E N -0.918 119.300 120.200 0.030 0.000 2.106 240 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 240 E C 1.916 178.577 176.600 0.102 0.000 0.984 240 E CA 2.196 58.621 56.400 0.041 0.000 0.806 240 E CB -1.654 28.045 29.700 -0.001 0.000 0.750 240 E HN 0.715 nan 8.360 nan 0.000 0.458 241 D N 0.358 120.810 120.400 0.086 0.000 2.317 241 D HA -0.087 4.552 4.640 -0.001 0.000 0.211 241 D C 1.706 178.082 176.300 0.127 0.000 0.966 241 D CA 0.865 54.918 54.000 0.088 0.000 0.876 241 D CB -0.293 40.541 40.800 0.057 0.000 0.927 241 D HN 0.387 nan 8.370 nan 0.000 0.519 242 D N -1.587 118.917 120.400 0.173 0.000 2.346 242 D HA 0.022 4.661 4.640 -0.001 0.000 0.206 242 D C 0.271 176.784 176.300 0.356 0.000 1.001 242 D CA -0.262 53.882 54.000 0.240 0.000 0.871 242 D CB 0.013 40.962 40.800 0.247 0.000 0.943 242 D HN 0.554 nan 8.370 nan 0.000 0.518 243 W N 3.024 124.403 121.300 0.133 0.000 2.311 243 W HA 0.199 4.859 4.660 -0.001 0.000 0.310 243 W C -2.279 174.326 176.519 0.143 0.000 1.274 243 W CA -1.616 55.828 57.345 0.166 0.000 1.215 243 W CB 0.783 30.256 29.460 0.022 0.000 1.227 243 W HN -0.130 nan 8.180 nan 0.000 0.523 244 P HA 0.158 nan 4.420 nan 0.000 0.272 244 P C -0.879 176.515 177.300 0.158 0.000 1.254 244 P CA 0.054 63.175 63.100 0.034 0.000 0.795 244 P CB 0.640 32.268 31.700 -0.120 0.000 1.022 245 R N 0.337 120.899 120.500 0.103 0.000 2.668 245 R HA 0.422 4.762 4.340 -0.001 0.000 0.279 245 R C -0.775 175.575 176.300 0.083 0.000 0.976 245 R CA -0.417 55.752 56.100 0.114 0.000 0.978 245 R CB 0.031 30.379 30.300 0.081 0.000 1.133 245 R HN 0.417 nan 8.270 nan 0.000 0.484 246 D N -0.020 120.434 120.400 0.090 0.000 2.990 246 D HA -0.122 4.517 4.640 -0.001 0.000 0.245 246 D C -0.844 175.496 176.300 0.066 0.000 1.120 246 D CA 1.041 55.082 54.000 0.068 0.000 0.838 246 D CB -1.081 39.746 40.800 0.046 0.000 1.000 246 D HN 0.255 nan 8.370 nan 0.000 0.420 247 V N -2.597 117.377 119.914 0.101 0.000 3.141 247 V HA 0.774 4.894 4.120 -0.001 0.000 0.312 247 V C 1.423 177.587 176.094 0.116 0.000 1.157 247 V CA 0.046 62.405 62.300 0.099 0.000 1.041 247 V CB 1.991 33.889 31.823 0.125 0.000 1.071 247 V HN 0.088 nan 8.190 nan 0.000 0.441 248 S N 1.558 117.320 115.700 0.104 0.000 2.377 248 S HA 0.222 4.692 4.470 -0.001 0.000 0.223 248 S C 0.648 175.327 174.600 0.131 0.000 1.030 248 S CA 0.484 58.742 58.200 0.097 0.000 0.970 248 S CB -0.588 62.657 63.200 0.075 0.000 0.830 248 S HN 0.634 nan 8.310 nan 0.000 0.473 249 L N 3.757 125.099 121.223 0.198 0.000 2.264 249 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 249 L C -2.355 174.748 176.870 0.389 0.000 1.044 249 L CA -2.235 52.765 54.840 0.268 0.000 0.807 249 L CB 1.231 43.503 42.059 0.356 0.000 1.192 249 L HN 0.167 nan 8.230 nan 0.000 0.425 250 P HA 0.200 nan 4.420 nan 0.000 0.281 250 P C -0.054 177.169 177.300 -0.128 0.000 1.264 250 P CA -0.766 62.381 63.100 0.078 0.000 0.824 250 P CB 1.293 32.969 31.700 -0.040 0.000 1.092 251 R N 0.813 120.843 120.500 -0.784 0.000 2.148 251 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 251 R C 1.951 177.942 176.300 -0.515 0.000 1.088 251 R CA 1.570 56.907 56.100 -1.271 0.000 0.985 251 R CB -1.038 28.203 30.300 -1.764 0.000 0.880 251 R HN 0.684 nan 8.270 nan 0.000 0.451 252 G N -0.428 108.161 108.800 -0.353 0.000 2.679 252 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.212 252 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.212 252 G C 1.159 175.942 174.900 -0.195 0.000 1.137 252 G CA 0.437 45.400 45.100 -0.228 0.000 0.787 252 G HN 0.389 nan 8.290 nan 0.000 0.534 253 A N -0.386 122.295 122.820 -0.232 0.000 2.235 253 A HA 0.553 4.873 4.320 -0.001 0.000 0.208 253 A C 0.024 177.214 177.584 -0.657 0.000 1.172 253 A CA 0.023 51.813 52.037 -0.410 0.000 0.786 253 A CB -0.174 18.539 19.000 -0.477 0.000 0.804 253 A HN 0.199 nan 8.150 nan 0.000 0.479 254 F N -0.902 118.963 119.950 -0.141 0.000 2.563 254 F HA 0.511 5.037 4.527 -0.001 0.000 0.316 254 F C -2.567 173.151 175.800 -0.136 0.000 1.076 254 F CA -2.792 55.140 58.000 -0.113 0.000 0.921 254 F CB 1.412 40.311 39.000 -0.169 0.000 1.209 254 F HN -0.182 nan 8.300 nan 0.000 0.462 255 P HA 0.233 nan 4.420 nan 0.000 0.276 255 P C -2.646 174.659 177.300 0.009 0.000 1.230 255 P CA -1.350 61.769 63.100 0.030 0.000 0.776 255 P CB 0.040 31.767 31.700 0.045 0.000 0.888 256 P HA 0.101 nan 4.420 nan 0.000 0.260 256 P C -0.293 176.996 177.300 -0.018 0.000 1.207 256 P CA 0.414 63.483 63.100 -0.051 0.000 0.780 256 P CB 0.294 31.962 31.700 -0.053 0.000 0.789 257 R N 2.281 122.773 120.500 -0.014 0.000 2.664 257 R HA 0.712 5.052 4.340 -0.001 0.000 0.286 257 R C 0.613 176.925 176.300 0.020 0.000 0.967 257 R CA -0.739 55.375 56.100 0.023 0.000 0.933 257 R CB 1.701 32.041 30.300 0.068 0.000 1.146 257 R HN 0.453 nan 8.270 nan 0.000 0.468 258 G N 1.531 110.349 108.800 0.030 0.000 2.461 258 G HA2 0.550 4.510 3.960 -0.001 0.000 0.329 258 G HA3 0.550 4.510 3.960 -0.001 0.000 0.329 258 G C -2.502 172.426 174.900 0.046 0.000 1.170 258 G CA -1.426 43.691 45.100 0.030 0.000 0.935 258 G HN 0.224 nan 8.290 nan 0.000 0.492 259 P HA 0.172 nan 4.420 nan 0.000 0.264 259 P C -0.087 177.238 177.300 0.042 0.000 1.193 259 P CA 0.203 63.336 63.100 0.054 0.000 0.763 259 P CB 0.592 32.321 31.700 0.048 0.000 0.810 260 R N 3.845 124.373 120.500 0.046 0.000 2.643 260 R HA 0.474 4.814 4.340 -0.001 0.000 0.272 260 R C -2.141 174.169 176.300 0.016 0.000 0.995 260 R CA -1.944 54.174 56.100 0.030 0.000 1.032 260 R CB 0.086 30.407 30.300 0.034 0.000 1.126 260 R HN 0.329 nan 8.270 nan 0.000 0.505 261 P HA -0.050 nan 4.420 nan 0.000 0.263 261 P C 0.445 177.731 177.300 -0.024 0.000 1.195 261 P CA 0.080 63.174 63.100 -0.010 0.000 0.762 261 P CB 0.609 32.300 31.700 -0.015 0.000 0.799 262 V N 3.428 123.322 119.914 -0.034 0.000 2.379 262 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 262 V C 2.073 178.113 176.094 -0.090 0.000 1.044 262 V CA 1.648 63.914 62.300 -0.058 0.000 1.036 262 V CB -0.989 30.797 31.823 -0.061 0.000 0.664 262 V HN 0.563 nan 8.190 nan 0.000 0.453 263 Q N -0.390 119.357 119.800 -0.089 0.000 2.369 263 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 263 Q C 2.418 178.364 176.000 -0.090 0.000 0.963 263 Q CA 1.265 57.002 55.803 -0.110 0.000 0.894 263 Q CB -0.128 28.552 28.738 -0.098 0.000 0.965 263 Q HN 0.595 nan 8.270 nan 0.000 0.475 264 S N -0.259 115.401 115.700 -0.067 0.000 2.387 264 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 264 S C 1.876 176.438 174.600 -0.063 0.000 1.026 264 S CA 0.658 58.825 58.200 -0.054 0.000 0.972 264 S CB 0.128 63.306 63.200 -0.036 0.000 0.814 264 S HN 0.195 nan 8.310 nan 0.000 0.477 265 V N 0.949 120.818 119.914 -0.074 0.000 2.488 265 V HA 0.121 4.241 4.120 -0.001 0.000 0.246 265 V C 0.523 176.548 176.094 -0.115 0.000 1.046 265 V CA 0.814 63.061 62.300 -0.089 0.000 1.053 265 V CB 0.044 31.810 31.823 -0.095 0.000 0.679 265 V HN 0.350 nan 8.190 nan 0.000 0.458 266 V N 2.315 122.149 119.914 -0.133 0.000 2.327 266 V HA 0.373 4.492 4.120 -0.001 0.000 0.272 266 V C -2.537 173.459 176.094 -0.164 0.000 1.019 266 V CA -1.706 60.501 62.300 -0.155 0.000 0.814 266 V CB 1.045 32.741 31.823 -0.212 0.000 1.040 266 V HN 0.294 nan 8.190 nan 0.000 0.440 267 P HA 0.226 nan 4.420 nan 0.000 0.273 267 P C 0.238 177.468 177.300 -0.116 0.000 1.250 267 P CA -0.058 62.984 63.100 -0.097 0.000 0.793 267 P CB 0.330 31.998 31.700 -0.052 0.000 1.011 268 E N -1.997 118.145 120.200 -0.097 0.000 2.553 268 E HA -0.162 4.187 4.350 -0.001 0.000 0.264 268 E C -0.562 175.867 176.600 -0.285 0.000 1.068 268 E CA 0.206 56.560 56.400 -0.077 0.000 0.774 268 E CB -1.075 28.668 29.700 0.073 0.000 1.349 268 E HN 0.367 nan 8.360 nan 0.000 0.404 269 M N 0.771 120.170 119.600 -0.334 0.000 2.294 269 M HA 0.309 4.788 4.480 -0.001 0.000 0.335 269 M C 0.601 176.781 176.300 -0.200 0.000 1.079 269 M CA -0.108 54.920 55.300 -0.454 0.000 0.982 269 M CB 1.402 33.722 32.600 -0.467 0.000 1.651 269 M HN 0.017 nan 8.290 nan 0.000 0.437 270 E N 1.327 121.466 120.200 -0.102 0.000 2.405 270 E HA 0.071 4.420 4.350 -0.001 0.000 0.253 270 E C 0.770 177.385 176.600 0.024 0.000 1.257 270 E CA -0.581 55.843 56.400 0.040 0.000 0.960 270 E CB 1.024 30.856 29.700 0.220 0.000 1.077 270 E HN 0.482 nan 8.360 nan 0.000 0.512 271 E N 0.399 120.639 120.200 0.065 0.000 2.033 271 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 271 E C 1.957 178.603 176.600 0.077 0.000 1.011 271 E CA 1.560 57.993 56.400 0.055 0.000 0.815 271 E CB -0.278 29.459 29.700 0.062 0.000 0.755 271 E HN 0.269 nan 8.360 nan 0.000 0.451 272 S N -0.006 115.794 115.700 0.166 0.000 2.522 272 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 272 S C 1.800 176.435 174.600 0.059 0.000 0.986 272 S CA 0.593 58.942 58.200 0.247 0.000 0.929 272 S CB 0.055 63.490 63.200 0.392 0.000 0.769 272 S HN 0.419 nan 8.310 nan 0.000 0.529 273 G N 1.549 110.253 108.800 -0.159 0.000 2.394 273 G HA2 0.021 3.981 3.960 -0.001 0.000 0.215 273 G HA3 0.021 3.981 3.960 -0.001 0.000 0.215 273 G C 1.497 176.235 174.900 -0.270 0.000 1.165 273 G CA 0.705 45.456 45.100 -0.580 0.000 0.784 273 G HN 0.545 nan 8.290 nan 0.000 0.535 274 A N 0.467 123.188 122.820 -0.164 0.000 1.897 274 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 274 A C 2.287 179.826 177.584 -0.075 0.000 1.181 274 A CA 1.617 53.585 52.037 -0.115 0.000 0.620 274 A CB -0.361 18.585 19.000 -0.089 0.000 0.821 274 A HN 0.412 nan 8.150 nan 0.000 0.443 275 Q N -1.084 118.691 119.800 -0.041 0.000 2.291 275 Q HA -0.107 4.233 4.340 -0.001 0.000 0.206 275 Q C 1.910 177.869 176.000 -0.070 0.000 0.976 275 Q CA 1.183 56.983 55.803 -0.005 0.000 0.875 275 Q CB -0.229 28.555 28.738 0.078 0.000 0.927 275 Q HN 0.589 nan 8.270 nan 0.000 0.450 276 L N 0.003 121.108 121.223 -0.198 0.000 2.095 276 L HA -0.071 4.269 4.340 -0.001 0.000 0.204 276 L C 1.889 178.633 176.870 -0.210 0.000 1.080 276 L CA 1.119 55.734 54.840 -0.375 0.000 0.759 276 L CB -0.305 41.388 42.059 -0.611 0.000 0.914 276 L HN 0.153 nan 8.230 nan 0.000 0.439 277 L N -0.859 120.296 121.223 -0.113 0.000 2.141 277 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 277 L C 2.233 179.074 176.870 -0.049 0.000 1.094 277 L CA 1.579 56.396 54.840 -0.039 0.000 0.763 277 L CB -0.516 41.550 42.059 0.012 0.000 0.908 277 L HN 0.265 nan 8.230 nan 0.000 0.437 278 L N -0.896 120.304 121.223 -0.038 0.000 2.046 278 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 278 L C 2.332 179.210 176.870 0.013 0.000 1.077 278 L CA 1.500 56.339 54.840 -0.002 0.000 0.747 278 L CB -0.396 41.668 42.059 0.009 0.000 0.896 278 L HN 0.345 nan 8.230 nan 0.000 0.432 279 E N -0.916 119.277 120.200 -0.012 0.000 2.285 279 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 279 E C 2.268 178.870 176.600 0.003 0.000 0.997 279 E CA 0.630 57.033 56.400 0.005 0.000 0.845 279 E CB 0.052 29.743 29.700 -0.014 0.000 0.782 279 E HN 0.443 nan 8.360 nan 0.000 0.491 280 M N 0.267 119.845 119.600 -0.037 0.000 2.123 280 M HA -0.041 4.439 4.480 -0.001 0.000 0.263 280 M C 1.564 177.843 176.300 -0.035 0.000 1.069 280 M CA 1.180 56.455 55.300 -0.041 0.000 1.133 280 M CB -0.181 32.373 32.600 -0.078 0.000 1.356 280 M HN 0.110 nan 8.290 nan 0.000 0.415 281 L N 0.949 122.116 121.223 -0.093 0.000 3.001 281 L HA 0.123 4.463 4.340 -0.001 0.000 0.234 281 L C -0.100 176.884 176.870 0.189 0.000 1.321 281 L CA -0.424 54.277 54.840 -0.233 0.000 1.138 281 L CB -0.598 41.224 42.059 -0.396 0.000 1.503 281 L HN 0.083 nan 8.230 nan 0.000 0.487 282 T N -0.500 114.211 114.554 0.262 0.000 2.851 282 T HA 0.003 4.353 4.350 -0.001 0.000 0.298 282 T C 0.819 175.763 174.700 0.406 0.000 0.977 282 T CA -0.237 62.043 62.100 0.300 0.000 1.126 282 T CB 1.253 70.231 68.868 0.184 0.000 0.916 282 T HN 0.174 nan 8.240 nan 0.000 0.529 283 F N 3.193 123.282 119.950 0.232 0.000 2.075 283 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 283 F C 1.221 177.023 175.800 0.003 0.000 1.113 283 F CA 0.857 58.912 58.000 0.091 0.000 1.218 283 F CB -0.080 38.974 39.000 0.089 0.000 0.984 283 F HN 0.462 nan 8.300 nan 0.000 0.472 284 N N 1.343 120.102 118.700 0.098 0.000 2.431 284 N HA 0.105 4.845 4.740 -0.001 0.000 0.265 284 N C -2.078 173.404 175.510 -0.047 0.000 1.184 284 N CA -1.851 51.195 53.050 -0.007 0.000 0.943 284 N CB 1.094 39.687 38.487 0.177 0.000 1.080 284 N HN -0.043 nan 8.380 nan 0.000 0.477 285 P HA -0.134 nan 4.420 nan 0.000 0.220 285 P C 0.597 177.772 177.300 -0.208 0.000 1.148 285 P CA 1.276 64.237 63.100 -0.231 0.000 0.803 285 P CB 0.095 31.566 31.700 -0.381 0.000 0.782 286 H N -0.469 118.574 119.070 -0.045 0.000 2.428 286 H HA 0.083 4.638 4.556 -0.001 0.000 0.296 286 H C 1.478 176.808 175.328 0.004 0.000 1.062 286 H CA 1.054 57.090 56.048 -0.019 0.000 1.350 286 H CB -0.015 29.739 29.762 -0.013 0.000 1.403 286 H HN 0.253 nan 8.280 nan 0.000 0.533 287 K N 0.860 121.342 120.400 0.135 0.000 2.379 287 K HA 0.056 4.375 4.320 -0.001 0.000 0.194 287 K C 1.011 177.657 176.600 0.076 0.000 1.031 287 K CA -0.200 56.148 56.287 0.102 0.000 1.037 287 K CB 0.634 33.202 32.500 0.114 0.000 0.824 287 K HN -0.002 nan 8.250 nan 0.000 0.516 288 R N 2.303 122.837 120.500 0.057 0.000 2.370 288 R HA 0.050 4.390 4.340 -0.001 0.000 0.309 288 R C -0.263 176.054 176.300 0.028 0.000 1.059 288 R CA -0.373 55.758 56.100 0.052 0.000 0.981 288 R CB 0.198 30.530 30.300 0.053 0.000 0.972 288 R HN -0.014 nan 8.270 nan 0.000 0.437 289 I N 1.893 122.481 120.570 0.030 0.000 2.634 289 I HA 0.157 4.326 4.170 -0.001 0.000 0.284 289 I C 0.525 176.645 176.117 0.006 0.000 1.124 289 I CA -0.134 61.179 61.300 0.023 0.000 1.417 289 I CB 1.126 39.142 38.000 0.026 0.000 1.396 289 I HN 0.560 nan 8.210 nan 0.000 0.571 290 S N 4.158 119.862 115.700 0.008 0.000 2.640 290 S HA 0.596 5.065 4.470 -0.001 0.000 0.262 290 S C 1.255 175.863 174.600 0.014 0.000 1.232 290 S CA -0.229 57.959 58.200 -0.019 0.000 0.988 290 S CB 0.714 63.904 63.200 -0.016 0.000 1.034 290 S HN 1.042 nan 8.310 nan 0.000 0.569 291 A N -0.138 122.689 122.820 0.013 0.000 2.014 291 A HA 0.113 4.433 4.320 -0.001 0.000 0.218 291 A C 1.767 179.407 177.584 0.094 0.000 1.163 291 A CA 0.868 52.937 52.037 0.053 0.000 0.652 291 A CB -0.999 18.050 19.000 0.081 0.000 0.808 291 A HN 0.835 nan 8.150 nan 0.000 0.449 292 F N 0.620 120.562 119.950 -0.014 0.000 2.146 292 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 292 F C 2.372 178.180 175.800 0.013 0.000 1.096 292 F CA 1.602 59.603 58.000 0.002 0.000 1.275 292 F CB -0.107 38.889 39.000 -0.008 0.000 1.008 292 F HN 0.089 nan 8.300 nan 0.000 0.480 293 R N -0.170 120.385 120.500 0.091 0.000 2.090 293 R HA -0.021 4.319 4.340 -0.001 0.000 0.228 293 R C 2.368 178.662 176.300 -0.010 0.000 1.110 293 R CA 1.005 57.118 56.100 0.021 0.000 0.973 293 R CB -0.695 29.659 30.300 0.089 0.000 0.869 293 R HN 0.348 nan 8.270 nan 0.000 0.440 294 A N 0.991 123.806 122.820 -0.008 0.000 2.015 294 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 294 A C 1.993 179.566 177.584 -0.018 0.000 1.163 294 A CA 0.812 52.833 52.037 -0.027 0.000 0.646 294 A CB -0.238 18.729 19.000 -0.056 0.000 0.806 294 A HN 0.184 nan 8.150 nan 0.000 0.448 295 L N -0.450 120.737 121.223 -0.060 0.000 2.156 295 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 295 L C 1.458 178.275 176.870 -0.088 0.000 1.095 295 L CA 1.632 56.428 54.840 -0.073 0.000 0.770 295 L CB -0.320 41.672 42.059 -0.111 0.000 0.914 295 L HN 0.475 nan 8.230 nan 0.000 0.439 296 Q N -0.666 119.048 119.800 -0.143 0.000 2.375 296 Q HA 0.100 4.439 4.340 -0.001 0.000 0.316 296 Q C -0.368 175.618 176.000 -0.023 0.000 0.927 296 Q CA -0.127 55.601 55.803 -0.125 0.000 1.029 296 Q CB -0.063 28.532 28.738 -0.237 0.000 1.202 296 Q HN 0.415 nan 8.270 nan 0.000 0.431 297 H N -0.762 118.275 119.070 -0.055 0.000 2.508 297 H HA 0.211 4.767 4.556 -0.001 0.000 0.344 297 H C 0.569 175.907 175.328 0.016 0.000 1.192 297 H CA -0.215 55.826 56.048 -0.011 0.000 1.290 297 H CB 1.670 31.436 29.762 0.007 0.000 1.571 297 H HN 0.101 nan 8.280 nan 0.000 0.555 298 S N 2.174 117.579 115.700 -0.493 0.000 2.419 298 S HA -0.194 4.275 4.470 -0.001 0.000 0.233 298 S C 1.629 176.268 174.600 0.065 0.000 1.016 298 S CA 1.015 59.094 58.200 -0.202 0.000 0.974 298 S CB -0.331 62.708 63.200 -0.270 0.000 0.786 298 S HN 0.653 nan 8.310 nan 0.000 0.492 299 Y N 1.623 122.046 120.300 0.204 0.000 2.314 299 Y HA 0.181 4.731 4.550 -0.001 0.000 0.293 299 Y C 0.714 176.678 175.900 0.106 0.000 1.129 299 Y CA 0.711 58.923 58.100 0.187 0.000 1.201 299 Y CB 0.005 38.604 38.460 0.232 0.000 0.999 299 Y HN 0.114 nan 8.280 nan 0.000 0.541 300 L N 0.000 121.295 121.223 0.120 0.000 2.949 300 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 300 L CA 0.000 54.841 54.840 0.002 0.000 0.813 300 L CB 0.000 42.096 42.059 0.061 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502