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 1wr8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIKAISIDID GTITYPNRMI HEKALEAIRR AESLGIPIML VTGNTVQFAE DATA SEQUENCE AASILIGTSG PVVAEDGGAI SYKKKRIFLA SMDEEWILWN EIRKRFPNAR DATA SEQUENCE TSYTMPDRRA GLVIMRETIN VETVREIINE LNLNLVAVDS GFAIHVKKPW DATA SEQUENCE INKGSGIEKA SEFLGIKPKE VAHVGDGEND LDAFKVVGYK VAVAQAPKIL DATA SEQUENCE KENADYVTKK EYGEGGAEAI YHILEKFGYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.470 176.600 -0.216 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 I N 4.238 124.472 120.570 -0.560 0.000 2.471 3 I HA 0.119 4.289 4.170 -0.000 0.000 0.286 3 I C 0.889 176.926 176.117 -0.134 0.000 1.079 3 I CA 0.344 61.338 61.300 -0.509 0.000 1.398 3 I CB 1.030 38.428 38.000 -1.004 0.000 1.403 3 I HN 0.707 nan 8.210 nan 0.000 0.530 4 K N 4.057 124.386 120.400 -0.118 0.000 2.391 4 K HA 0.440 4.760 4.320 -0.000 0.000 0.197 4 K C 0.225 176.746 176.600 -0.132 0.000 1.087 4 K CA 0.137 56.372 56.287 -0.087 0.000 1.012 4 K CB 1.100 33.566 32.500 -0.057 0.000 0.925 4 K HN 0.710 nan 8.250 nan 0.000 0.547 5 A N 1.091 123.838 122.820 -0.122 0.000 2.587 5 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 5 A C -1.540 175.998 177.584 -0.076 0.000 1.087 5 A CA -0.700 51.275 52.037 -0.103 0.000 0.692 5 A CB 1.254 20.204 19.000 -0.083 0.000 1.291 5 A HN 0.080 nan 8.150 nan 0.000 0.407 6 I N 1.823 122.360 120.570 -0.054 0.000 2.418 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 6 I C 0.254 176.377 176.117 0.009 0.000 1.008 6 I CA -0.453 60.838 61.300 -0.015 0.000 1.104 6 I CB 2.284 40.271 38.000 -0.023 0.000 1.264 6 I HN 0.700 nan 8.210 nan 0.000 0.438 7 S N 7.233 122.971 115.700 0.065 0.000 2.525 7 S HA 0.833 5.303 4.470 -0.000 0.000 0.290 7 S C -0.616 174.014 174.600 0.050 0.000 1.152 7 S CA -0.662 57.609 58.200 0.117 0.000 1.072 7 S CB 2.268 65.616 63.200 0.247 0.000 1.027 7 S HN 0.627 nan 8.310 nan 0.000 0.500 8 I N 1.156 121.734 120.570 0.014 0.000 2.722 8 I HA 0.327 4.496 4.170 -0.000 0.000 0.292 8 I C -1.575 174.526 176.117 -0.025 0.000 1.267 8 I CA -0.646 60.595 61.300 -0.099 0.000 1.036 8 I CB 1.930 39.886 38.000 -0.072 0.000 1.281 8 I HN 0.630 nan 8.210 nan 0.000 0.423 9 D N 6.195 126.561 120.400 -0.057 0.000 2.361 9 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 9 D C 0.978 177.279 176.300 0.002 0.000 1.200 9 D CA 0.130 54.130 54.000 -0.001 0.000 0.915 9 D CB 1.571 42.356 40.800 -0.024 0.000 1.170 9 D HN 0.412 nan 8.370 nan 0.000 0.444 10 I N -0.192 120.394 120.570 0.028 0.000 2.490 10 I HA -0.074 4.096 4.170 -0.000 0.000 0.234 10 I C 0.688 176.827 176.117 0.036 0.000 1.066 10 I CA 0.254 61.591 61.300 0.061 0.000 1.405 10 I CB 0.012 38.101 38.000 0.148 0.000 1.191 10 I HN 0.126 nan 8.210 nan 0.000 0.433 11 D N 1.414 121.813 120.400 -0.002 0.000 2.443 11 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 11 D C 1.008 177.307 176.300 -0.002 0.000 1.136 11 D CA 1.371 55.357 54.000 -0.023 0.000 0.879 11 D CB 0.999 41.710 40.800 -0.149 0.000 1.195 11 D HN 0.606 nan 8.370 nan 0.000 0.443 12 G N 2.061 110.917 108.800 0.093 0.000 2.220 12 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 12 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 12 G C 1.028 175.858 174.900 -0.118 0.000 0.977 12 G CA 1.056 46.174 45.100 0.031 0.000 0.634 12 G HN 0.554 nan 8.290 nan 0.000 0.539 13 T N -0.522 114.003 114.554 -0.048 0.000 3.028 13 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 13 T C 1.867 176.532 174.700 -0.059 0.000 0.979 13 T CA 0.910 62.959 62.100 -0.085 0.000 1.004 13 T CB 0.190 69.003 68.868 -0.093 0.000 1.120 13 T HN 0.984 nan 8.240 nan 0.000 0.482 14 I N 0.989 121.551 120.570 -0.014 0.000 4.050 14 I HA 0.427 4.597 4.170 -0.000 0.000 0.327 14 I C 0.204 176.342 176.117 0.035 0.000 1.473 14 I CA -0.584 60.711 61.300 -0.009 0.000 1.124 14 I CB 0.421 38.427 38.000 0.010 0.000 1.129 14 I HN 0.075 nan 8.210 nan 0.000 0.428 15 T N -2.707 111.882 114.554 0.058 0.000 2.888 15 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 15 T C -0.596 174.145 174.700 0.068 0.000 1.063 15 T CA -0.444 61.715 62.100 0.098 0.000 1.010 15 T CB 1.658 70.611 68.868 0.142 0.000 1.214 15 T HN 0.111 nan 8.240 nan 0.000 0.533 16 Y N 0.489 120.873 120.300 0.140 0.000 2.340 16 Y HA 0.370 4.919 4.550 -0.000 0.000 0.327 16 Y C -1.366 174.456 175.900 -0.131 0.000 1.321 16 Y CA -2.004 56.108 58.100 0.020 0.000 1.433 16 Y CB 0.490 38.942 38.460 -0.012 0.000 1.373 16 Y HN 0.433 nan 8.280 nan 0.000 0.538 17 P HA -0.162 nan 4.420 nan 0.000 0.219 17 P C 0.361 177.639 177.300 -0.037 0.000 1.146 17 P CA 1.669 64.576 63.100 -0.321 0.000 0.808 17 P CB 0.071 31.497 31.700 -0.456 0.000 0.779 18 N N -0.931 117.782 118.700 0.022 0.000 2.370 18 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 18 N C 0.335 175.890 175.510 0.075 0.000 1.156 18 N CA 0.048 53.125 53.050 0.044 0.000 0.839 18 N CB -0.634 37.862 38.487 0.014 0.000 0.989 18 N HN 0.019 nan 8.380 nan 0.000 0.468 19 R N -2.574 117.982 120.500 0.092 0.000 3.840 19 R HA -0.154 4.186 4.340 -0.000 0.000 0.464 19 R C -0.475 175.920 176.300 0.159 0.000 0.986 19 R CA 0.991 57.149 56.100 0.097 0.000 1.305 19 R CB -2.075 28.252 30.300 0.045 0.000 1.950 19 R HN 0.337 nan 8.270 nan 0.000 0.526 20 M N 1.060 120.774 119.600 0.190 0.000 2.243 20 M HA 0.176 4.656 4.480 -0.000 0.000 0.341 20 M C 0.634 177.106 176.300 0.287 0.000 1.130 20 M CA -0.321 55.103 55.300 0.207 0.000 1.162 20 M CB 0.475 33.164 32.600 0.148 0.000 1.497 20 M HN 0.025 nan 8.290 nan 0.000 0.456 21 I N 2.696 123.391 120.570 0.208 0.000 2.648 21 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 21 I C 0.073 176.330 176.117 0.234 0.000 1.153 21 I CA 0.453 61.861 61.300 0.180 0.000 1.426 21 I CB 0.116 38.183 38.000 0.112 0.000 1.381 21 I HN 0.433 nan 8.210 nan 0.000 0.571 22 H N 7.381 126.458 119.070 0.012 0.000 2.604 22 H HA 0.200 4.756 4.556 -0.000 0.000 0.306 22 H C 0.716 176.047 175.328 0.005 0.000 1.075 22 H CA 0.044 56.008 56.048 -0.140 0.000 1.357 22 H CB 0.959 30.457 29.762 -0.440 0.000 1.426 22 H HN 0.749 nan 8.280 nan 0.000 0.470 23 E N 3.184 123.417 120.200 0.055 0.000 2.130 23 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 23 E C 1.428 178.148 176.600 0.200 0.000 0.998 23 E CA 0.848 57.317 56.400 0.115 0.000 0.806 23 E CB 0.431 30.169 29.700 0.063 0.000 0.738 23 E HN 0.488 nan 8.360 nan 0.000 0.459 24 K N 0.302 120.933 120.400 0.384 0.000 2.057 24 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 24 K C 2.020 178.729 176.600 0.182 0.000 1.050 24 K CA 1.046 57.500 56.287 0.278 0.000 0.935 24 K CB -0.446 32.217 32.500 0.271 0.000 0.715 24 K HN 0.083 nan 8.250 nan 0.000 0.439 25 A N 1.346 124.252 122.820 0.144 0.000 1.930 25 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 25 A C 2.209 179.828 177.584 0.059 0.000 1.175 25 A CA 1.053 53.117 52.037 0.045 0.000 0.627 25 A CB -0.517 18.477 19.000 -0.010 0.000 0.815 25 A HN 0.201 nan 8.150 nan 0.000 0.443 26 L N 0.064 121.341 121.223 0.090 0.000 2.012 26 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 26 L C 2.338 179.243 176.870 0.058 0.000 1.073 26 L CA 2.631 57.511 54.840 0.066 0.000 0.748 26 L CB -0.579 41.525 42.059 0.075 0.000 0.891 26 L HN 0.509 nan 8.230 nan 0.000 0.431 27 E N -0.158 120.095 120.200 0.089 0.000 2.077 27 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 27 E C 2.024 178.675 176.600 0.085 0.000 0.989 27 E CA 1.349 57.808 56.400 0.098 0.000 0.800 27 E CB -0.097 29.684 29.700 0.137 0.000 0.746 27 E HN 0.588 nan 8.360 nan 0.000 0.452 28 A N 1.168 124.033 122.820 0.074 0.000 1.902 28 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 28 A C 2.402 179.889 177.584 -0.160 0.000 1.181 28 A CA 1.268 53.239 52.037 -0.109 0.000 0.623 28 A CB -0.635 18.298 19.000 -0.112 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.443 29 I N -0.851 119.675 120.570 -0.073 0.000 2.226 29 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 29 I C 2.762 178.845 176.117 -0.056 0.000 1.100 29 I CA 1.420 62.681 61.300 -0.066 0.000 1.374 29 I CB -0.299 37.684 38.000 -0.028 0.000 1.057 29 I HN 0.294 nan 8.210 nan 0.000 0.413 30 R N 0.017 120.501 120.500 -0.026 0.000 2.115 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 30 R C 2.384 178.670 176.300 -0.023 0.000 1.111 30 R CA 0.946 57.037 56.100 -0.015 0.000 0.976 30 R CB -0.296 30.009 30.300 0.009 0.000 0.870 30 R HN 0.166 nan 8.270 nan 0.000 0.445 31 R N 1.341 121.822 120.500 -0.031 0.000 2.066 31 R HA -0.013 4.326 4.340 -0.000 0.000 0.232 31 R C 1.977 178.232 176.300 -0.076 0.000 1.131 31 R CA 1.818 57.902 56.100 -0.026 0.000 0.955 31 R CB -0.739 29.563 30.300 0.003 0.000 0.851 31 R HN 0.182 nan 8.270 nan 0.000 0.432 32 A N 1.106 123.843 122.820 -0.138 0.000 1.883 32 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 32 A C 2.000 179.512 177.584 -0.121 0.000 1.186 32 A CA 1.747 53.695 52.037 -0.148 0.000 0.624 32 A CB -0.569 18.335 19.000 -0.161 0.000 0.822 32 A HN 0.420 nan 8.150 nan 0.000 0.444 33 E N 0.167 120.315 120.200 -0.086 0.000 2.077 33 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 33 E C 2.353 178.919 176.600 -0.056 0.000 0.989 33 E CA 1.410 57.771 56.400 -0.066 0.000 0.800 33 E CB -0.465 29.211 29.700 -0.040 0.000 0.746 33 E HN 0.568 nan 8.360 nan 0.000 0.452 34 S N 0.903 116.578 115.700 -0.041 0.000 2.399 34 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 34 S C 1.976 176.557 174.600 -0.031 0.000 1.022 34 S CA 0.596 58.782 58.200 -0.024 0.000 0.983 34 S CB -0.104 63.093 63.200 -0.005 0.000 0.803 34 S HN 0.199 nan 8.310 nan 0.000 0.480 35 L N 0.579 121.771 121.223 -0.051 0.000 2.610 35 L HA 0.150 4.490 4.340 -0.000 0.000 0.232 35 L C 1.606 178.406 176.870 -0.117 0.000 1.149 35 L CA 0.451 55.256 54.840 -0.059 0.000 0.872 35 L CB -0.381 41.645 42.059 -0.055 0.000 0.992 35 L HN 0.518 nan 8.230 nan 0.000 0.447 36 G N 0.639 109.366 108.800 -0.122 0.000 2.141 36 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 36 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 36 G C -0.076 174.699 174.900 -0.208 0.000 0.984 36 G CA -0.393 44.626 45.100 -0.134 0.000 0.660 36 G HN 0.221 nan 8.290 nan 0.000 0.525 37 I N 1.943 122.364 120.570 -0.249 0.000 2.330 37 I HA 0.383 4.552 4.170 -0.000 0.000 0.286 37 I C -2.110 173.915 176.117 -0.153 0.000 1.025 37 I CA -2.434 58.703 61.300 -0.270 0.000 1.197 37 I CB 1.749 39.525 38.000 -0.373 0.000 1.358 37 I HN -0.176 nan 8.210 nan 0.000 0.467 38 P HA 0.131 nan 4.420 nan 0.000 0.268 38 P C -0.678 176.587 177.300 -0.058 0.000 1.205 38 P CA -0.011 63.053 63.100 -0.060 0.000 0.771 38 P CB 0.538 32.214 31.700 -0.039 0.000 0.858 39 I N 4.035 124.584 120.570 -0.035 0.000 2.354 39 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 39 I C 0.354 176.468 176.117 -0.006 0.000 0.989 39 I CA -0.411 60.873 61.300 -0.027 0.000 1.188 39 I CB 0.967 38.952 38.000 -0.026 0.000 1.342 39 I HN 0.285 nan 8.210 nan 0.000 0.457 40 M N 7.117 126.716 119.600 -0.001 0.000 2.047 40 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 40 M C -0.465 175.855 176.300 0.032 0.000 1.058 40 M CA -0.569 54.737 55.300 0.010 0.000 0.991 40 M CB 1.261 33.857 32.600 -0.006 0.000 1.474 40 M HN 0.291 nan 8.290 nan 0.000 0.419 41 L N 3.798 125.044 121.223 0.039 0.000 2.416 41 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 41 L C -0.349 176.559 176.870 0.063 0.000 1.161 41 L CA -0.535 54.336 54.840 0.051 0.000 0.845 41 L CB 0.627 42.721 42.059 0.058 0.000 1.119 41 L HN 0.373 nan 8.230 nan 0.000 0.464 42 V N 2.197 122.155 119.914 0.074 0.000 2.588 42 V HA 0.680 4.800 4.120 -0.000 0.000 0.304 42 V C -0.086 176.042 176.094 0.057 0.000 1.042 42 V CA -0.371 61.973 62.300 0.073 0.000 0.877 42 V CB 1.988 33.888 31.823 0.128 0.000 0.996 42 V HN 0.873 nan 8.190 nan 0.000 0.425 43 T N 2.167 116.743 114.554 0.036 0.000 2.830 43 T HA 0.524 4.874 4.350 -0.000 0.000 0.322 43 T C 0.741 175.429 174.700 -0.021 0.000 1.501 43 T CA 0.365 62.471 62.100 0.011 0.000 1.036 43 T CB 1.800 70.701 68.868 0.056 0.000 1.379 43 T HN 0.821 nan 8.240 nan 0.000 0.493 44 G N 1.864 110.628 108.800 -0.060 0.000 2.939 44 G HA2 0.128 4.088 3.960 -0.000 0.000 0.210 44 G HA3 0.128 4.088 3.960 -0.000 0.000 0.210 44 G C 0.734 175.691 174.900 0.095 0.000 1.160 44 G CA -0.087 44.974 45.100 -0.065 0.000 0.770 44 G HN 0.623 nan 8.290 nan 0.000 0.543 45 N N 0.971 119.668 118.700 -0.004 0.000 2.285 45 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 45 N C 0.956 176.493 175.510 0.045 0.000 1.299 45 N CA 0.461 53.474 53.050 -0.061 0.000 0.930 45 N CB 0.557 38.811 38.487 -0.388 0.000 1.157 45 N HN 0.187 nan 8.380 nan 0.000 0.532 46 T N -2.535 112.055 114.554 0.059 0.000 2.802 46 T HA 0.041 4.391 4.350 -0.000 0.000 0.305 46 T C 1.513 176.319 174.700 0.177 0.000 1.053 46 T CA -0.553 61.620 62.100 0.123 0.000 1.058 46 T CB 0.597 69.531 68.868 0.110 0.000 0.988 46 T HN 0.194 nan 8.240 nan 0.000 0.539 47 V N 1.579 121.594 119.914 0.168 0.000 2.626 47 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 47 V C 2.518 178.692 176.094 0.133 0.000 1.067 47 V CA 1.876 64.253 62.300 0.129 0.000 1.081 47 V CB -0.888 30.980 31.823 0.076 0.000 0.686 47 V HN 0.931 nan 8.190 nan 0.000 0.468 48 Q N -0.701 119.192 119.800 0.154 0.000 2.119 48 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 48 Q C 1.876 177.955 176.000 0.132 0.000 0.972 48 Q CA 2.223 58.101 55.803 0.126 0.000 0.847 48 Q CB -0.475 28.336 28.738 0.121 0.000 0.903 48 Q HN 0.751 nan 8.270 nan 0.000 0.433 49 F N 0.729 120.705 119.950 0.044 0.000 2.146 49 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 49 F C 2.012 177.834 175.800 0.037 0.000 1.096 49 F CA 1.251 59.276 58.000 0.041 0.000 1.275 49 F CB -0.409 38.616 39.000 0.041 0.000 1.008 49 F HN 0.056 nan 8.300 nan 0.000 0.480 50 A N 0.149 123.133 122.820 0.275 0.000 1.902 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 50 A C 2.110 179.715 177.584 0.036 0.000 1.181 50 A CA 1.922 54.057 52.037 0.163 0.000 0.623 50 A CB -0.917 18.177 19.000 0.156 0.000 0.818 50 A HN 0.555 nan 8.150 nan 0.000 0.443 51 E N -0.282 119.938 120.200 0.033 0.000 2.077 51 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 51 E C 2.317 178.893 176.600 -0.040 0.000 0.989 51 E CA 0.957 57.361 56.400 0.007 0.000 0.800 51 E CB -0.296 29.415 29.700 0.018 0.000 0.746 51 E HN 0.627 nan 8.360 nan 0.000 0.452 52 A N 1.504 124.270 122.820 -0.089 0.000 1.902 52 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 52 A C 2.404 179.880 177.584 -0.179 0.000 1.181 52 A CA 1.676 53.628 52.037 -0.141 0.000 0.623 52 A CB -0.667 18.211 19.000 -0.203 0.000 0.818 52 A HN 0.295 nan 8.150 nan 0.000 0.443 53 A N -0.706 121.961 122.820 -0.256 0.000 1.902 53 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 53 A C 2.497 180.032 177.584 -0.081 0.000 1.181 53 A CA 2.248 54.165 52.037 -0.201 0.000 0.623 53 A CB -1.003 17.887 19.000 -0.184 0.000 0.818 53 A HN 0.620 nan 8.150 nan 0.000 0.443 54 S N -0.504 115.168 115.700 -0.045 0.000 2.368 54 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 54 S C 1.893 176.482 174.600 -0.018 0.000 1.030 54 S CA 1.506 59.699 58.200 -0.012 0.000 0.999 54 S CB -0.515 62.694 63.200 0.014 0.000 0.844 54 S HN 0.483 nan 8.310 nan 0.000 0.459 55 I N 0.865 121.416 120.570 -0.032 0.000 2.233 55 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 55 I C 2.202 178.301 176.117 -0.030 0.000 1.093 55 I CA 1.000 62.283 61.300 -0.028 0.000 1.380 55 I CB -0.263 37.717 38.000 -0.033 0.000 1.067 55 I HN 0.292 nan 8.210 nan 0.000 0.413 56 L N 0.134 121.331 121.223 -0.044 0.000 2.072 56 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 56 L C 2.425 179.282 176.870 -0.022 0.000 1.079 56 L CA 1.353 56.170 54.840 -0.038 0.000 0.752 56 L CB -0.322 41.702 42.059 -0.058 0.000 0.906 56 L HN 0.200 nan 8.230 nan 0.000 0.436 57 I N -0.639 119.917 120.570 -0.023 0.000 2.333 57 I HA -0.035 4.135 4.170 -0.000 0.000 0.246 57 I C 1.208 177.323 176.117 -0.003 0.000 1.106 57 I CA 0.962 62.259 61.300 -0.006 0.000 1.411 57 I CB -0.229 37.769 38.000 -0.003 0.000 1.082 57 I HN 0.428 nan 8.210 nan 0.000 0.420 58 G N 2.246 111.043 108.800 -0.006 0.000 2.427 58 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.193 58 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.193 58 G C 0.155 175.053 174.900 -0.002 0.000 1.086 58 G CA -0.011 45.086 45.100 -0.004 0.000 0.818 58 G HN 0.388 nan 8.290 nan 0.000 0.490 59 T N -2.254 112.303 114.554 0.004 0.000 2.902 59 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 59 T C 1.281 175.999 174.700 0.030 0.000 1.009 59 T CA 0.490 62.596 62.100 0.011 0.000 1.051 59 T CB 1.936 70.814 68.868 0.016 0.000 0.999 59 T HN 1.219 nan 8.240 nan 0.000 0.474 60 S N 0.541 116.266 115.700 0.042 0.000 2.540 60 S HA 0.394 4.863 4.470 -0.000 0.000 0.222 60 S C 1.081 175.786 174.600 0.175 0.000 1.008 60 S CA -0.265 57.985 58.200 0.083 0.000 0.939 60 S CB -0.184 63.051 63.200 0.058 0.000 0.865 60 S HN 1.117 nan 8.310 nan 0.000 0.499 61 G N 2.134 110.999 108.800 0.109 0.000 2.528 61 G HA2 0.581 4.540 3.960 -0.000 0.000 0.289 61 G HA3 0.581 4.540 3.960 -0.000 0.000 0.289 61 G C -3.045 171.919 174.900 0.107 0.000 1.192 61 G CA -1.803 43.340 45.100 0.072 0.000 0.921 61 G HN 0.184 nan 8.290 nan 0.000 0.512 62 P HA 0.223 nan 4.420 nan 0.000 0.270 62 P C -0.017 177.320 177.300 0.061 0.000 1.223 62 P CA -0.278 62.853 63.100 0.052 0.000 0.785 62 P CB 0.962 32.593 31.700 -0.115 0.000 0.923 63 V N -0.382 119.586 119.914 0.091 0.000 2.547 63 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 63 V C -0.497 175.624 176.094 0.045 0.000 1.040 63 V CA -0.794 61.544 62.300 0.063 0.000 0.913 63 V CB 1.894 33.759 31.823 0.071 0.000 0.992 63 V HN 0.146 nan 8.190 nan 0.000 0.449 64 V N 4.344 124.277 119.914 0.032 0.000 2.334 64 V HA 0.859 4.979 4.120 -0.000 0.000 0.281 64 V C 0.582 176.693 176.094 0.028 0.000 1.016 64 V CA 0.448 62.755 62.300 0.013 0.000 0.832 64 V CB 0.610 32.429 31.823 -0.007 0.000 0.999 64 V HN 1.403 nan 8.190 nan 0.000 0.439 65 A N 3.055 125.893 122.820 0.029 0.000 2.414 65 A HA 0.815 5.135 4.320 -0.000 0.000 0.278 65 A C 0.375 177.988 177.584 0.049 0.000 1.228 65 A CA -0.594 51.474 52.037 0.051 0.000 0.857 65 A CB 0.675 19.723 19.000 0.081 0.000 1.389 65 A HN 0.833 nan 8.150 nan 0.000 0.452 66 E N 0.513 120.756 120.200 0.072 0.000 2.328 66 E HA -0.213 4.137 4.350 -0.000 0.000 0.233 66 E C -0.818 175.799 176.600 0.028 0.000 1.219 66 E CA 0.758 57.209 56.400 0.086 0.000 0.717 66 E CB -1.321 28.453 29.700 0.124 0.000 1.210 66 E HN 0.623 nan 8.360 nan 0.000 0.381 67 D N -1.382 118.999 120.400 -0.032 0.000 2.751 67 D HA -0.248 4.391 4.640 -0.000 0.000 0.233 67 D C 0.944 177.206 176.300 -0.063 0.000 1.149 67 D CA 2.056 56.000 54.000 -0.094 0.000 0.682 67 D CB -1.410 39.277 40.800 -0.188 0.000 1.068 67 D HN 0.854 nan 8.370 nan 0.000 0.429 68 G N -1.843 106.939 108.800 -0.030 0.000 2.195 68 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 68 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 68 G C 1.051 175.955 174.900 0.006 0.000 0.990 68 G CA 0.404 45.489 45.100 -0.025 0.000 0.639 68 G HN 0.763 nan 8.290 nan 0.000 0.514 69 G N -0.162 108.655 108.800 0.029 0.000 2.880 69 G HA2 0.615 4.575 3.960 -0.000 0.000 0.209 69 G HA3 0.615 4.575 3.960 -0.000 0.000 0.209 69 G C 0.533 175.505 174.900 0.121 0.000 1.157 69 G CA 1.437 46.585 45.100 0.080 0.000 0.779 69 G HN 1.747 nan 8.290 nan 0.000 0.539 70 A N -0.121 122.729 122.820 0.050 0.000 2.455 70 A HA 0.753 5.073 4.320 -0.000 0.000 0.300 70 A C -1.643 175.886 177.584 -0.091 0.000 1.040 70 A CA -0.466 51.518 52.037 -0.088 0.000 0.697 70 A CB 1.623 20.588 19.000 -0.058 0.000 1.265 70 A HN 0.062 nan 8.150 nan 0.000 0.407 71 I N 0.805 121.299 120.570 -0.126 0.000 2.582 71 I HA 0.654 4.824 4.170 -0.000 0.000 0.292 71 I C 0.159 176.279 176.117 0.005 0.000 1.066 71 I CA -0.206 61.098 61.300 0.006 0.000 1.053 71 I CB 2.330 40.409 38.000 0.131 0.000 1.241 71 I HN 0.502 nan 8.210 nan 0.000 0.421 72 S N 4.596 120.333 115.700 0.063 0.000 2.538 72 S HA 0.783 5.253 4.470 -0.000 0.000 0.288 72 S C -1.918 172.798 174.600 0.194 0.000 1.108 72 S CA -0.411 57.827 58.200 0.063 0.000 0.971 72 S CB 0.851 64.058 63.200 0.012 0.000 1.041 72 S HN 0.470 nan 8.310 nan 0.000 0.483 73 Y N 3.738 124.022 120.300 -0.025 0.000 2.436 73 Y HA 0.363 4.913 4.550 -0.000 0.000 0.327 73 Y C -0.430 175.432 175.900 -0.063 0.000 1.138 73 Y CA -0.978 57.111 58.100 -0.017 0.000 1.042 73 Y CB 0.908 39.388 38.460 0.032 0.000 1.302 73 Y HN 0.768 nan 8.280 nan 0.000 0.439 74 K N 5.529 125.656 120.400 -0.454 0.000 3.077 74 K HA -0.276 4.044 4.320 -0.000 0.000 0.264 74 K C 0.031 176.504 176.600 -0.212 0.000 1.008 74 K CA 1.351 57.380 56.287 -0.429 0.000 0.740 74 K CB -1.219 30.915 32.500 -0.611 0.000 1.273 74 K HN 0.994 nan 8.250 nan 0.000 0.477 75 K N -2.232 118.094 120.400 -0.125 0.000 3.341 75 K HA -0.246 4.073 4.320 -0.000 0.000 0.305 75 K C -0.013 176.546 176.600 -0.067 0.000 1.270 75 K CA 1.636 57.878 56.287 -0.075 0.000 0.897 75 K CB -0.652 31.805 32.500 -0.072 0.000 1.264 75 K HN 0.322 nan 8.250 nan 0.000 0.468 76 K N 1.790 122.141 120.400 -0.083 0.000 2.394 76 K HA 0.291 4.611 4.320 -0.000 0.000 0.260 76 K C -0.891 175.660 176.600 -0.081 0.000 0.967 76 K CA -0.614 55.621 56.287 -0.087 0.000 0.855 76 K CB 0.906 33.321 32.500 -0.140 0.000 1.101 76 K HN 0.084 nan 8.250 nan 0.000 0.433 77 R N 4.266 124.723 120.500 -0.072 0.000 2.312 77 R HA 0.489 4.829 4.340 -0.000 0.000 0.311 77 R C -0.358 175.835 176.300 -0.177 0.000 1.004 77 R CA -0.788 55.219 56.100 -0.155 0.000 0.902 77 R CB 0.941 31.147 30.300 -0.156 0.000 1.073 77 R HN 0.464 nan 8.270 nan 0.000 0.457 78 I N 4.105 124.523 120.570 -0.254 0.000 2.447 78 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 78 I C -0.762 175.196 176.117 -0.266 0.000 1.023 78 I CA -0.785 60.450 61.300 -0.109 0.000 1.083 78 I CB 1.418 39.484 38.000 0.111 0.000 1.245 78 I HN 0.490 nan 8.210 nan 0.000 0.434 79 F N 5.757 125.770 119.950 0.104 0.000 2.427 79 F HA 0.405 4.932 4.527 -0.000 0.000 0.346 79 F C 1.133 176.994 175.800 0.102 0.000 1.120 79 F CA -0.498 57.557 58.000 0.093 0.000 1.033 79 F CB 1.451 40.497 39.000 0.077 0.000 1.126 79 F HN 0.274 nan 8.300 nan 0.000 0.462 80 L N 3.131 124.501 121.223 0.245 0.000 2.611 80 L HA 0.490 4.830 4.340 -0.000 0.000 0.229 80 L C 0.445 177.460 176.870 0.242 0.000 1.137 80 L CA 0.015 54.979 54.840 0.207 0.000 0.901 80 L CB -0.499 41.655 42.059 0.159 0.000 1.098 80 L HN 0.698 nan 8.230 nan 0.000 0.456 81 A N -0.590 122.373 122.820 0.238 0.000 2.601 81 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 81 A C -0.766 176.902 177.584 0.140 0.000 1.075 81 A CA -0.310 51.847 52.037 0.199 0.000 0.671 81 A CB 1.438 20.517 19.000 0.132 0.000 1.277 81 A HN 0.011 nan 8.150 nan 0.000 0.417 82 S N -0.045 115.718 115.700 0.105 0.000 2.599 82 S HA 0.847 5.317 4.470 -0.000 0.000 0.287 82 S C -0.559 174.064 174.600 0.038 0.000 1.105 82 S CA -0.674 57.563 58.200 0.061 0.000 0.899 82 S CB 1.397 64.644 63.200 0.078 0.000 1.100 82 S HN 0.716 nan 8.310 nan 0.000 0.482 83 M N 2.134 121.757 119.600 0.038 0.000 2.238 83 M HA 0.427 4.907 4.480 -0.000 0.000 0.350 83 M C -0.640 175.737 176.300 0.128 0.000 1.138 83 M CA -0.248 55.039 55.300 -0.022 0.000 1.040 83 M CB 1.389 33.871 32.600 -0.197 0.000 1.639 83 M HN 0.995 nan 8.290 nan 0.000 0.451 84 D N -0.307 120.136 120.400 0.071 0.000 2.769 84 D HA -0.010 4.630 4.640 -0.000 0.000 0.155 84 D C 0.825 177.204 176.300 0.133 0.000 1.479 84 D CA -0.239 53.869 54.000 0.180 0.000 1.511 84 D CB -0.068 40.811 40.800 0.131 0.000 1.634 84 D HN 0.517 nan 8.370 nan 0.000 0.282 85 E N 0.582 120.814 120.200 0.054 0.000 2.204 85 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 85 E C 1.333 177.930 176.600 -0.004 0.000 0.990 85 E CA 1.053 57.477 56.400 0.041 0.000 0.821 85 E CB -0.052 29.660 29.700 0.021 0.000 0.750 85 E HN 0.348 nan 8.360 nan 0.000 0.477 86 E N 0.046 120.165 120.200 -0.135 0.000 2.118 86 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 86 E C 1.476 177.962 176.600 -0.191 0.000 0.992 86 E CA 1.131 57.368 56.400 -0.271 0.000 0.804 86 E CB -0.255 29.117 29.700 -0.547 0.000 0.741 86 E HN 0.426 nan 8.360 nan 0.000 0.458 87 W N 0.085 121.437 121.300 0.087 0.000 2.476 87 W HA 0.092 4.752 4.660 -0.000 0.000 0.281 87 W C 1.839 178.442 176.519 0.140 0.000 1.230 87 W CA -0.064 57.363 57.345 0.135 0.000 1.287 87 W CB -0.081 29.431 29.460 0.086 0.000 1.108 87 W HN 0.010 nan 8.180 nan 0.000 0.567 88 I N -0.088 120.653 120.570 0.285 0.000 2.252 88 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 88 I C 2.389 178.596 176.117 0.149 0.000 1.102 88 I CA 0.949 62.357 61.300 0.181 0.000 1.385 88 I CB -0.736 37.336 38.000 0.120 0.000 1.064 88 I HN -0.007 nan 8.210 nan 0.000 0.414 89 L N 0.790 122.095 121.223 0.136 0.000 1.994 89 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 89 L C 2.336 179.308 176.870 0.171 0.000 1.071 89 L CA 1.924 56.834 54.840 0.117 0.000 0.745 89 L CB -0.918 41.191 42.059 0.082 0.000 0.892 89 L HN 0.382 nan 8.230 nan 0.000 0.431 90 W N 0.398 121.736 121.300 0.063 0.000 2.342 90 W HA -0.266 4.394 4.660 -0.000 0.000 0.297 90 W C 2.139 178.735 176.519 0.128 0.000 1.213 90 W CA 1.522 58.929 57.345 0.105 0.000 1.251 90 W CB -0.158 29.415 29.460 0.188 0.000 1.136 90 W HN 0.366 nan 8.180 nan 0.000 0.526 91 N N 0.921 119.664 118.700 0.071 0.000 2.120 91 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 91 N C 1.485 176.917 175.510 -0.130 0.000 1.024 91 N CA 1.982 55.001 53.050 -0.052 0.000 0.852 91 N CB -0.688 37.835 38.487 0.061 0.000 1.003 91 N HN 0.236 nan 8.380 nan 0.000 0.424 92 E N 1.164 121.326 120.200 -0.064 0.000 2.072 92 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 92 E C 2.032 178.577 176.600 -0.092 0.000 0.985 92 E CA 0.625 56.992 56.400 -0.056 0.000 0.801 92 E CB -0.256 29.445 29.700 0.001 0.000 0.750 92 E HN 0.314 nan 8.360 nan 0.000 0.452 93 I N 0.185 120.672 120.570 -0.138 0.000 2.163 93 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 93 I C 2.626 178.582 176.117 -0.269 0.000 1.085 93 I CA 1.186 62.409 61.300 -0.128 0.000 1.347 93 I CB -0.289 37.571 38.000 -0.233 0.000 1.044 93 I HN 0.094 nan 8.210 nan 0.000 0.408 94 R N 0.804 120.941 120.500 -0.605 0.000 2.120 94 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 94 R C 2.253 178.411 176.300 -0.237 0.000 1.123 94 R CA 1.195 57.005 56.100 -0.483 0.000 0.975 94 R CB -0.072 29.892 30.300 -0.560 0.000 0.866 94 R HN 0.414 nan 8.270 nan 0.000 0.446 95 K N -0.124 120.154 120.400 -0.203 0.000 2.031 95 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 95 K C 2.146 178.627 176.600 -0.199 0.000 1.049 95 K CA 1.162 57.354 56.287 -0.157 0.000 0.939 95 K CB -0.014 32.411 32.500 -0.124 0.000 0.717 95 K HN 0.135 nan 8.250 nan 0.000 0.438 96 R N -0.202 120.146 120.500 -0.253 0.000 2.100 96 R HA 0.038 4.378 4.340 -0.000 0.000 0.220 96 R C 0.165 175.956 176.300 -0.848 0.000 1.091 96 R CA 0.709 56.482 56.100 -0.545 0.000 0.986 96 R CB 0.175 30.093 30.300 -0.637 0.000 0.888 96 R HN 0.063 nan 8.270 nan 0.000 0.444 97 F N 1.415 121.296 119.950 -0.116 0.000 2.564 97 F HA 0.305 4.832 4.527 -0.000 0.000 0.368 97 F C -1.640 174.098 175.800 -0.103 0.000 1.127 97 F CA -2.511 55.435 58.000 -0.089 0.000 1.170 97 F CB 1.631 40.587 39.000 -0.073 0.000 1.397 97 F HN -0.165 nan 8.300 nan 0.000 0.493 98 P HA -0.147 nan 4.420 nan 0.000 0.223 98 P C 0.218 177.546 177.300 0.048 0.000 1.144 98 P CA 1.407 64.506 63.100 -0.002 0.000 0.783 98 P CB 0.276 31.962 31.700 -0.022 0.000 0.771 99 N N -0.505 118.246 118.700 0.086 0.000 2.373 99 N HA 0.156 4.895 4.740 -0.000 0.000 0.181 99 N C 0.635 176.219 175.510 0.123 0.000 1.082 99 N CA -0.374 52.731 53.050 0.093 0.000 0.885 99 N CB 0.049 38.586 38.487 0.082 0.000 0.977 99 N HN 0.090 nan 8.380 nan 0.000 0.462 100 A N 1.598 124.510 122.820 0.153 0.000 2.462 100 A HA 0.330 4.649 4.320 -0.000 0.000 0.243 100 A C 0.207 178.030 177.584 0.398 0.000 1.076 100 A CA 0.242 52.414 52.037 0.225 0.000 0.773 100 A CB 0.341 19.458 19.000 0.195 0.000 1.010 100 A HN 0.228 nan 8.150 nan 0.000 0.493 101 R N 0.122 120.844 120.500 0.370 0.000 2.795 101 R HA 0.619 4.959 4.340 -0.000 0.000 0.275 101 R C -0.471 175.847 176.300 0.030 0.000 0.981 101 R CA -0.494 55.779 56.100 0.289 0.000 0.917 101 R CB 2.174 32.555 30.300 0.135 0.000 1.202 101 R HN 0.826 nan 8.270 nan 0.000 0.469 102 T N -2.041 112.398 114.554 -0.191 0.000 2.944 102 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 102 T C 0.387 174.976 174.700 -0.185 0.000 1.010 102 T CA -0.791 61.064 62.100 -0.409 0.000 1.025 102 T CB 1.719 70.180 68.868 -0.679 0.000 1.079 102 T HN 0.394 nan 8.240 nan 0.000 0.516 103 S N 0.217 115.797 115.700 -0.200 0.000 2.572 103 S HA 0.078 4.548 4.470 -0.000 0.000 0.279 103 S C 1.033 175.606 174.600 -0.046 0.000 1.341 103 S CA -0.569 57.571 58.200 -0.100 0.000 1.043 103 S CB -0.279 62.810 63.200 -0.185 0.000 0.887 103 S HN 0.822 nan 8.310 nan 0.000 0.516 104 Y N 2.411 122.678 120.300 -0.057 0.000 2.574 104 Y HA 0.073 4.623 4.550 -0.000 0.000 0.294 104 Y C 1.931 177.827 175.900 -0.006 0.000 1.142 104 Y CA 1.114 59.200 58.100 -0.022 0.000 1.314 104 Y CB -1.568 36.890 38.460 -0.003 0.000 0.991 104 Y HN 0.651 nan 8.280 nan 0.000 0.555 105 T N -3.851 110.315 114.554 -0.647 0.000 3.169 105 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 105 T C 1.454 176.025 174.700 -0.214 0.000 1.111 105 T CA 0.079 61.875 62.100 -0.507 0.000 1.010 105 T CB -0.311 68.234 68.868 -0.538 0.000 0.984 105 T HN 0.170 nan 8.240 nan 0.000 0.537 106 M N 1.774 121.285 119.600 -0.148 0.000 2.202 106 M HA 0.050 4.529 4.480 -0.000 0.000 0.262 106 M C -0.881 175.419 176.300 0.001 0.000 1.063 106 M CA 0.556 55.819 55.300 -0.061 0.000 1.097 106 M CB -2.132 30.459 32.600 -0.014 0.000 1.382 106 M HN 0.238 nan 8.290 nan 0.000 0.413 107 P HA -0.106 nan 4.420 nan 0.000 0.222 107 P C 0.561 177.861 177.300 -0.000 0.000 1.147 107 P CA 1.086 64.188 63.100 0.003 0.000 0.790 107 P CB -0.072 31.629 31.700 0.002 0.000 0.780 108 D N -1.408 118.986 120.400 -0.010 0.000 2.305 108 D HA 0.026 4.665 4.640 -0.000 0.000 0.206 108 D C 0.809 177.127 176.300 0.030 0.000 0.974 108 D CA 0.538 54.548 54.000 0.017 0.000 0.871 108 D CB 0.009 40.820 40.800 0.020 0.000 0.947 108 D HN 0.234 nan 8.370 nan 0.000 0.516 109 R N 0.317 120.820 120.500 0.005 0.000 2.500 109 R HA 0.541 4.881 4.340 -0.000 0.000 0.277 109 R C 0.976 177.243 176.300 -0.056 0.000 1.026 109 R CA -0.265 55.840 56.100 0.007 0.000 1.058 109 R CB 1.582 31.872 30.300 -0.017 0.000 1.078 109 R HN -0.118 nan 8.270 nan 0.000 0.509 110 R N 0.492 120.931 120.500 -0.101 0.000 2.555 110 R HA 0.208 4.548 4.340 -0.000 0.000 0.312 110 R C 0.123 176.382 176.300 -0.068 0.000 0.938 110 R CA 0.189 56.170 56.100 -0.198 0.000 1.112 110 R CB 1.357 31.252 30.300 -0.676 0.000 1.535 110 R HN 0.568 nan 8.270 nan 0.000 0.525 111 A N 1.020 123.853 122.820 0.021 0.000 2.643 111 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 111 A C -0.035 177.526 177.584 -0.038 0.000 1.065 111 A CA -0.149 51.907 52.037 0.032 0.000 0.986 111 A CB 0.902 19.989 19.000 0.145 0.000 1.212 111 A HN 0.211 nan 8.150 nan 0.000 0.516 112 G N -0.306 108.432 108.800 -0.104 0.000 2.318 112 G HA2 0.464 4.423 3.960 -0.000 0.000 0.306 112 G HA3 0.464 4.423 3.960 -0.000 0.000 0.306 112 G C -1.526 173.230 174.900 -0.241 0.000 1.696 112 G CA -0.659 44.354 45.100 -0.146 0.000 0.905 112 G HN 0.711 nan 8.290 nan 0.000 0.700 113 L N 2.322 123.344 121.223 -0.334 0.000 2.290 113 L HA 0.748 5.088 4.340 -0.000 0.000 0.284 113 L C -0.226 176.418 176.870 -0.377 0.000 1.078 113 L CA -0.479 54.095 54.840 -0.443 0.000 0.815 113 L CB 1.556 43.302 42.059 -0.521 0.000 1.162 113 L HN 0.373 nan 8.230 nan 0.000 0.435 114 V N 7.212 126.880 119.914 -0.411 0.000 2.357 114 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 114 V C 0.230 176.085 176.094 -0.398 0.000 1.018 114 V CA -0.422 61.603 62.300 -0.459 0.000 0.841 114 V CB 1.124 32.661 31.823 -0.477 0.000 0.991 114 V HN 0.615 nan 8.190 nan 0.000 0.437 115 I N 4.932 125.303 120.570 -0.332 0.000 2.437 115 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 115 I C 0.262 176.267 176.117 -0.188 0.000 0.984 115 I CA -0.545 60.604 61.300 -0.251 0.000 1.214 115 I CB 1.819 39.746 38.000 -0.122 0.000 1.365 115 I HN 0.442 nan 8.210 nan 0.000 0.469 116 M N 5.881 125.397 119.600 -0.140 0.000 2.292 116 M HA 0.147 4.627 4.480 -0.000 0.000 0.342 116 M C 1.494 177.738 176.300 -0.092 0.000 1.538 116 M CA 0.039 55.262 55.300 -0.128 0.000 1.163 116 M CB 0.428 32.977 32.600 -0.085 0.000 1.823 116 M HN 0.578 nan 8.290 nan 0.000 0.462 117 R N 1.598 122.029 120.500 -0.116 0.000 2.193 117 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 117 R C 0.580 176.842 176.300 -0.063 0.000 1.110 117 R CA 1.396 57.448 56.100 -0.080 0.000 0.988 117 R CB -0.238 30.018 30.300 -0.074 0.000 0.871 117 R HN 0.574 nan 8.270 nan 0.000 0.458 118 E N 0.924 121.082 120.200 -0.071 0.000 2.338 118 E HA -0.099 4.250 4.350 -0.000 0.000 0.197 118 E C 1.637 178.222 176.600 -0.025 0.000 1.007 118 E CA 1.777 58.149 56.400 -0.047 0.000 0.849 118 E CB 0.150 29.818 29.700 -0.053 0.000 0.774 118 E HN 0.643 nan 8.360 nan 0.000 0.506 119 T N -2.399 112.144 114.554 -0.018 0.000 3.001 119 T HA 0.294 4.644 4.350 -0.000 0.000 0.251 119 T C 0.532 175.229 174.700 -0.004 0.000 1.040 119 T CA -0.308 61.798 62.100 0.009 0.000 0.985 119 T CB 0.298 69.194 68.868 0.047 0.000 1.011 119 T HN 0.077 nan 8.240 nan 0.000 0.509 120 I N 0.750 121.296 120.570 -0.040 0.000 2.828 120 I HA 0.371 4.541 4.170 -0.000 0.000 0.295 120 I C -1.816 174.236 176.117 -0.108 0.000 1.459 120 I CA -1.044 60.192 61.300 -0.108 0.000 1.015 120 I CB 1.968 39.881 38.000 -0.145 0.000 1.345 120 I HN -0.104 nan 8.210 nan 0.000 0.449 121 N N 4.693 123.309 118.700 -0.139 0.000 2.530 121 N HA 0.115 4.855 4.740 -0.000 0.000 0.273 121 N C 0.743 176.193 175.510 -0.101 0.000 1.173 121 N CA -0.174 52.816 53.050 -0.100 0.000 0.967 121 N CB 2.157 40.591 38.487 -0.089 0.000 1.109 121 N HN 0.544 nan 8.380 nan 0.000 0.453 122 V N 2.326 122.200 119.914 -0.067 0.000 2.490 122 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 122 V C 1.443 177.502 176.094 -0.059 0.000 1.061 122 V CA 1.936 64.202 62.300 -0.056 0.000 1.064 122 V CB -0.236 31.566 31.823 -0.036 0.000 0.670 122 V HN 0.566 nan 8.190 nan 0.000 0.461 123 E N 0.034 120.200 120.200 -0.057 0.000 2.110 123 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 123 E C 2.247 178.809 176.600 -0.063 0.000 0.988 123 E CA 1.986 58.357 56.400 -0.048 0.000 0.804 123 E CB -0.618 29.059 29.700 -0.038 0.000 0.745 123 E HN 0.653 nan 8.360 nan 0.000 0.458 124 T N 0.082 114.571 114.554 -0.109 0.000 2.777 124 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 124 T C 2.000 176.619 174.700 -0.136 0.000 1.040 124 T CA 1.143 63.145 62.100 -0.162 0.000 1.141 124 T CB -0.270 68.379 68.868 -0.367 0.000 0.868 124 T HN -0.021 nan 8.240 nan 0.000 0.444 125 V N 1.528 121.369 119.914 -0.121 0.000 2.343 125 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 125 V C 2.603 178.677 176.094 -0.032 0.000 1.051 125 V CA 1.622 63.883 62.300 -0.065 0.000 1.036 125 V CB -0.583 31.213 31.823 -0.045 0.000 0.654 125 V HN 0.379 nan 8.190 nan 0.000 0.451 126 R N -0.133 120.346 120.500 -0.034 0.000 2.096 126 R HA -0.171 4.168 4.340 -0.000 0.000 0.235 126 R C 2.322 178.617 176.300 -0.009 0.000 1.127 126 R CA 1.649 57.736 56.100 -0.021 0.000 0.968 126 R CB -0.295 29.991 30.300 -0.023 0.000 0.861 126 R HN 0.617 nan 8.270 nan 0.000 0.440 127 E N 0.475 120.671 120.200 -0.008 0.000 2.077 127 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 127 E C 1.928 178.543 176.600 0.025 0.000 0.989 127 E CA 1.159 57.566 56.400 0.010 0.000 0.800 127 E CB -0.059 29.652 29.700 0.018 0.000 0.746 127 E HN 0.356 nan 8.360 nan 0.000 0.452 128 I N 0.679 121.268 120.570 0.031 0.000 2.353 128 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 128 I C 2.271 178.407 176.117 0.032 0.000 1.119 128 I CA 0.761 62.090 61.300 0.048 0.000 1.417 128 I CB -0.175 37.867 38.000 0.070 0.000 1.078 128 I HN 0.108 nan 8.210 nan 0.000 0.421 129 I N 0.986 121.566 120.570 0.018 0.000 2.226 129 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 129 I C 2.529 178.653 176.117 0.012 0.000 1.100 129 I CA 1.412 62.718 61.300 0.011 0.000 1.374 129 I CB -0.543 37.454 38.000 -0.005 0.000 1.057 129 I HN 0.389 nan 8.210 nan 0.000 0.413 130 N N 1.074 119.781 118.700 0.011 0.000 2.142 130 N HA -0.205 4.534 4.740 -0.000 0.000 0.186 130 N C 1.729 177.249 175.510 0.017 0.000 1.023 130 N CA 1.497 54.555 53.050 0.012 0.000 0.852 130 N CB 0.011 38.503 38.487 0.010 0.000 0.998 130 N HN 0.398 nan 8.380 nan 0.000 0.424 131 E N 0.251 120.463 120.200 0.021 0.000 2.085 131 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 131 E C 1.717 178.329 176.600 0.021 0.000 0.994 131 E CA 0.825 57.238 56.400 0.022 0.000 0.801 131 E CB 0.006 29.722 29.700 0.027 0.000 0.743 131 E HN 0.423 nan 8.360 nan 0.000 0.453 132 L N 0.076 121.313 121.223 0.023 0.000 2.591 132 L HA 0.076 4.415 4.340 -0.000 0.000 0.228 132 L C 0.082 176.966 176.870 0.024 0.000 1.133 132 L CA -0.145 54.710 54.840 0.025 0.000 0.880 132 L CB -0.357 41.720 42.059 0.029 0.000 1.033 132 L HN 0.131 nan 8.230 nan 0.000 0.450 133 N N 0.839 119.552 118.700 0.022 0.000 2.714 133 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 133 N C -0.686 174.839 175.510 0.026 0.000 1.024 133 N CA 0.286 53.349 53.050 0.022 0.000 0.726 133 N CB -0.833 37.668 38.487 0.023 0.000 0.908 133 N HN 0.247 nan 8.380 nan 0.000 0.542 134 L N -0.269 120.967 121.223 0.021 0.000 2.343 134 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 134 L C 0.960 177.838 176.870 0.014 0.000 1.056 134 L CA -0.790 54.062 54.840 0.020 0.000 0.804 134 L CB 0.990 43.057 42.059 0.013 0.000 1.203 134 L HN 0.158 nan 8.230 nan 0.000 0.440 135 N N 3.309 122.022 118.700 0.021 0.000 2.968 135 N HA 0.438 5.178 4.740 -0.000 0.000 0.271 135 N C -1.337 174.142 175.510 -0.051 0.000 1.174 135 N CA 0.117 53.181 53.050 0.022 0.000 1.096 135 N CB -0.310 38.233 38.487 0.094 0.000 1.403 135 N HN 0.418 nan 8.380 nan 0.000 0.522 136 L N 0.343 121.528 121.223 -0.064 0.000 2.415 136 L HA 0.622 4.962 4.340 -0.000 0.000 0.256 136 L C -0.657 176.158 176.870 -0.091 0.000 1.010 136 L CA -1.352 53.420 54.840 -0.113 0.000 0.826 136 L CB 2.031 44.032 42.059 -0.097 0.000 1.405 136 L HN -0.030 nan 8.230 nan 0.000 0.410 137 V N -1.388 118.459 119.914 -0.113 0.000 2.914 137 V HA 0.995 5.115 4.120 -0.000 0.000 0.314 137 V C -0.586 175.464 176.094 -0.075 0.000 1.084 137 V CA -0.652 61.598 62.300 -0.083 0.000 0.963 137 V CB 1.764 33.534 31.823 -0.088 0.000 1.025 137 V HN 0.840 nan 8.190 nan 0.000 0.432 138 A N 3.108 125.896 122.820 -0.052 0.000 2.319 138 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 138 A C -0.795 176.772 177.584 -0.028 0.000 1.152 138 A CA -0.609 51.405 52.037 -0.039 0.000 0.783 138 A CB 1.442 20.420 19.000 -0.037 0.000 1.184 138 A HN 1.281 nan 8.150 nan 0.000 0.474 139 V N 2.354 122.263 119.914 -0.008 0.000 2.555 139 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 139 V C -0.763 175.349 176.094 0.030 0.000 1.038 139 V CA -0.639 61.657 62.300 -0.007 0.000 0.887 139 V CB 1.942 33.744 31.823 -0.036 0.000 0.991 139 V HN 0.901 nan 8.190 nan 0.000 0.434 140 D N 2.547 122.955 120.400 0.013 0.000 2.373 140 D HA 0.225 4.864 4.640 -0.000 0.000 0.227 140 D C 1.132 177.453 176.300 0.036 0.000 1.091 140 D CA -0.003 54.017 54.000 0.032 0.000 0.840 140 D CB 1.850 42.654 40.800 0.007 0.000 1.060 140 D HN 0.586 nan 8.370 nan 0.000 0.502 141 S N 2.320 118.069 115.700 0.081 0.000 2.527 141 S HA 0.187 4.657 4.470 -0.000 0.000 0.222 141 S C 1.616 176.268 174.600 0.087 0.000 0.985 141 S CA 0.610 58.846 58.200 0.060 0.000 0.921 141 S CB 0.137 63.388 63.200 0.084 0.000 0.772 141 S HN 0.773 nan 8.310 nan 0.000 0.529 142 G N 0.395 109.254 108.800 0.098 0.000 2.232 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 142 G C 0.391 175.393 174.900 0.171 0.000 0.996 142 G CA 0.292 45.453 45.100 0.102 0.000 0.626 142 G HN 0.592 nan 8.290 nan 0.000 0.509 143 F N 1.547 121.516 119.950 0.031 0.000 2.553 143 F HA 0.741 5.268 4.527 -0.000 0.000 0.282 143 F C 0.957 176.773 175.800 0.026 0.000 1.089 143 F CA 1.624 59.643 58.000 0.032 0.000 1.411 143 F CB 0.688 39.710 39.000 0.036 0.000 1.125 143 F HN 0.794 nan 8.300 nan 0.000 0.610 144 A N 0.000 122.859 122.820 0.064 0.000 2.586 144 A HA 0.580 4.899 4.320 -0.000 0.000 0.290 144 A C -1.600 176.001 177.584 0.028 0.000 1.086 144 A CA -0.614 51.375 52.037 -0.080 0.000 0.665 144 A CB 0.389 19.282 19.000 -0.178 0.000 1.279 144 A HN 0.051 nan 8.150 nan 0.000 0.423 145 I N 2.044 122.563 120.570 -0.085 0.000 2.331 145 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 145 I C -0.456 175.578 176.117 -0.139 0.000 0.998 145 I CA -0.212 61.064 61.300 -0.040 0.000 1.267 145 I CB 0.968 38.930 38.000 -0.063 0.000 1.386 145 I HN 0.536 nan 8.210 nan 0.000 0.476 146 H N 5.885 124.907 119.070 -0.081 0.000 2.504 146 H HA 0.404 4.960 4.556 -0.000 0.000 0.322 146 H C -0.878 174.381 175.328 -0.116 0.000 1.055 146 H CA -0.663 55.324 56.048 -0.102 0.000 1.231 146 H CB 2.181 31.892 29.762 -0.084 0.000 1.417 146 H HN 0.221 nan 8.280 nan 0.000 0.472 147 V N 5.602 125.469 119.914 -0.078 0.000 2.384 147 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 147 V C 0.058 176.065 176.094 -0.145 0.000 1.020 147 V CA -0.489 61.746 62.300 -0.109 0.000 0.850 147 V CB 1.176 32.920 31.823 -0.132 0.000 0.987 147 V HN 0.777 nan 8.190 nan 0.000 0.436 148 K N 3.503 123.810 120.400 -0.156 0.000 2.466 148 K HA 0.676 4.996 4.320 -0.000 0.000 0.277 148 K C -1.203 175.204 176.600 -0.321 0.000 1.039 148 K CA -1.318 54.839 56.287 -0.217 0.000 0.904 148 K CB 1.517 33.910 32.500 -0.178 0.000 1.506 148 K HN 0.098 nan 8.250 nan 0.000 0.441 149 K N 0.798 120.900 120.400 -0.497 0.000 2.382 149 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 149 K C -2.023 174.079 176.600 -0.829 0.000 1.009 149 K CA -1.935 53.802 56.287 -0.917 0.000 0.970 149 K CB 0.465 32.000 32.500 -1.610 0.000 0.934 149 K HN 0.376 nan 8.250 nan 0.000 0.479 150 P HA -0.128 nan 4.420 nan 0.000 0.221 150 P C 0.588 177.816 177.300 -0.120 0.000 1.145 150 P CA 1.201 64.148 63.100 -0.256 0.000 0.795 150 P CB -0.016 31.656 31.700 -0.046 0.000 0.775 151 W N -2.488 118.804 121.300 -0.014 0.000 3.290 151 W HA 0.307 4.967 4.660 -0.000 0.000 0.287 151 W C -0.155 176.352 176.519 -0.020 0.000 1.288 151 W CA -0.289 57.046 57.345 -0.016 0.000 1.725 151 W CB -0.647 28.807 29.460 -0.011 0.000 1.103 151 W HN -0.290 nan 8.180 nan 0.000 0.670 152 I N 4.273 124.708 120.570 -0.225 0.000 2.325 152 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 152 I C -0.353 175.713 176.117 -0.086 0.000 1.019 152 I CA -0.781 60.449 61.300 -0.116 0.000 1.302 152 I CB -0.446 37.432 38.000 -0.203 0.000 1.401 152 I HN 0.298 nan 8.210 nan 0.000 0.485 153 N N 4.063 122.736 118.700 -0.045 0.000 2.927 153 N HA 0.305 5.045 4.740 -0.000 0.000 0.248 153 N C -0.032 175.436 175.510 -0.069 0.000 1.443 153 N CA -0.879 52.131 53.050 -0.067 0.000 0.870 153 N CB 1.252 39.702 38.487 -0.061 0.000 1.444 153 N HN 0.174 nan 8.380 nan 0.000 0.519 154 K N -0.597 119.745 120.400 -0.096 0.000 2.103 154 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 154 K C 1.728 178.255 176.600 -0.122 0.000 1.048 154 K CA 1.787 58.007 56.287 -0.110 0.000 0.930 154 K CB -0.560 31.854 32.500 -0.143 0.000 0.716 154 K HN 0.667 nan 8.250 nan 0.000 0.444 155 G N 1.235 109.967 108.800 -0.113 0.000 2.433 155 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 155 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 155 G C 1.588 176.443 174.900 -0.075 0.000 1.186 155 G CA 1.198 46.238 45.100 -0.099 0.000 0.779 155 G HN 0.418 nan 8.290 nan 0.000 0.543 156 S N 0.643 116.313 115.700 -0.049 0.000 2.423 156 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 156 S C 2.400 176.964 174.600 -0.061 0.000 1.014 156 S CA 1.406 59.585 58.200 -0.035 0.000 0.965 156 S CB -0.586 62.623 63.200 0.016 0.000 0.785 156 S HN 0.455 nan 8.310 nan 0.000 0.495 157 G N 1.919 110.681 108.800 -0.065 0.000 2.394 157 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 157 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 157 G C 1.388 176.218 174.900 -0.117 0.000 1.165 157 G CA 0.713 45.766 45.100 -0.079 0.000 0.784 157 G HN 0.546 nan 8.290 nan 0.000 0.535 158 I N 0.621 121.125 120.570 -0.109 0.000 2.286 158 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 158 I C 2.731 178.764 176.117 -0.141 0.000 1.115 158 I CA 1.050 62.281 61.300 -0.114 0.000 1.392 158 I CB -0.181 37.757 38.000 -0.104 0.000 1.065 158 I HN 0.266 nan 8.210 nan 0.000 0.418 159 E N 0.660 120.780 120.200 -0.133 0.000 2.077 159 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 159 E C 2.059 178.527 176.600 -0.219 0.000 0.989 159 E CA 1.137 57.453 56.400 -0.140 0.000 0.800 159 E CB -0.054 29.585 29.700 -0.102 0.000 0.746 159 E HN 0.201 nan 8.360 nan 0.000 0.452 160 K N 1.270 121.506 120.400 -0.272 0.000 2.097 160 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 160 K C 1.854 177.980 176.600 -0.790 0.000 1.050 160 K CA 1.343 57.338 56.287 -0.487 0.000 0.938 160 K CB -0.340 31.915 32.500 -0.408 0.000 0.718 160 K HN 0.090 nan 8.250 nan 0.000 0.442 161 A N -0.086 122.432 122.820 -0.502 0.000 1.933 161 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 161 A C 2.248 179.627 177.584 -0.341 0.000 1.175 161 A CA 2.076 53.867 52.037 -0.409 0.000 0.628 161 A CB -0.820 18.060 19.000 -0.200 0.000 0.814 161 A HN 0.361 nan 8.150 nan 0.000 0.444 162 S N -0.703 114.839 115.700 -0.264 0.000 2.368 162 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 162 S C 1.944 176.441 174.600 -0.172 0.000 1.030 162 S CA 1.426 59.515 58.200 -0.184 0.000 0.999 162 S CB -0.284 62.833 63.200 -0.137 0.000 0.844 162 S HN 0.757 nan 8.310 nan 0.000 0.459 163 E N 0.242 120.303 120.200 -0.232 0.000 2.058 163 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 163 E C 1.516 178.129 176.600 0.020 0.000 0.997 163 E CA 1.274 57.591 56.400 -0.137 0.000 0.801 163 E CB -0.148 29.431 29.700 -0.201 0.000 0.746 163 E HN 0.450 nan 8.360 nan 0.000 0.450 164 F N 0.373 120.255 119.950 -0.113 0.000 2.216 164 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 164 F C 2.177 177.847 175.800 -0.217 0.000 1.085 164 F CA 0.531 58.454 58.000 -0.129 0.000 1.326 164 F CB -0.839 38.051 39.000 -0.184 0.000 1.027 164 F HN 0.168 nan 8.300 nan 0.000 0.497 165 L N -0.013 121.132 121.223 -0.130 0.000 2.478 165 L HA 0.255 4.594 4.340 -0.000 0.000 0.223 165 L C 1.700 178.551 176.870 -0.032 0.000 1.140 165 L CA 1.212 55.950 54.840 -0.170 0.000 0.842 165 L CB -0.837 41.095 42.059 -0.212 0.000 0.953 165 L HN 0.341 nan 8.230 nan 0.000 0.452 166 G N -0.015 108.782 108.800 -0.005 0.000 2.137 166 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 166 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 166 G C 0.358 175.250 174.900 -0.013 0.000 1.002 166 G CA 0.556 45.662 45.100 0.011 0.000 0.702 166 G HN 0.637 nan 8.290 nan 0.000 0.515 167 I N -3.901 116.646 120.570 -0.038 0.000 3.206 167 I HA 0.878 5.048 4.170 -0.000 0.000 0.313 167 I C -0.130 175.957 176.117 -0.050 0.000 1.103 167 I CA -1.877 59.398 61.300 -0.042 0.000 0.985 167 I CB 1.491 39.459 38.000 -0.052 0.000 1.240 167 I HN -0.092 nan 8.210 nan 0.000 0.464 168 K N 2.218 122.590 120.400 -0.045 0.000 2.118 168 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 168 K C -2.093 174.474 176.600 -0.054 0.000 0.991 168 K CA -1.300 54.960 56.287 -0.046 0.000 0.916 168 K CB 1.006 33.486 32.500 -0.033 0.000 1.041 168 K HN 0.334 nan 8.250 nan 0.000 0.455 169 P HA -0.179 nan 4.420 nan 0.000 0.218 169 P C 0.385 177.660 177.300 -0.040 0.000 1.148 169 P CA 1.169 64.236 63.100 -0.055 0.000 0.822 169 P CB 0.291 31.959 31.700 -0.055 0.000 0.784 170 K N -0.253 120.127 120.400 -0.034 0.000 2.555 170 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 170 K C 1.026 177.600 176.600 -0.042 0.000 1.032 170 K CA 0.741 57.013 56.287 -0.025 0.000 1.004 170 K CB -0.275 32.217 32.500 -0.014 0.000 0.804 170 K HN 0.405 nan 8.250 nan 0.000 0.496 171 E N 0.461 120.625 120.200 -0.059 0.000 2.465 171 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 171 E C -0.433 176.102 176.600 -0.108 0.000 1.028 171 E CA -0.121 56.225 56.400 -0.090 0.000 0.899 171 E CB 0.830 30.488 29.700 -0.070 0.000 1.032 171 E HN -0.142 nan 8.360 nan 0.000 0.468 172 V N 1.183 121.052 119.914 -0.074 0.000 2.667 172 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 172 V C -0.178 175.910 176.094 -0.010 0.000 1.048 172 V CA -0.914 61.356 62.300 -0.050 0.000 0.928 172 V CB 1.693 33.503 31.823 -0.022 0.000 1.004 172 V HN 0.113 nan 8.190 nan 0.000 0.444 173 A N 2.409 125.240 122.820 0.020 0.000 2.318 173 A HA 0.716 5.036 4.320 -0.000 0.000 0.317 173 A C -0.969 176.709 177.584 0.156 0.000 1.159 173 A CA -0.419 51.692 52.037 0.125 0.000 0.799 173 A CB 0.553 19.648 19.000 0.159 0.000 1.194 173 A HN 0.989 nan 8.150 nan 0.000 0.479 174 H N 1.276 120.386 119.070 0.067 0.000 2.457 174 H HA 0.650 5.206 4.556 -0.000 0.000 0.335 174 H C -1.203 174.218 175.328 0.156 0.000 1.115 174 H CA -0.368 55.744 56.048 0.107 0.000 1.219 174 H CB 1.542 31.406 29.762 0.170 0.000 1.471 174 H HN 0.349 nan 8.280 nan 0.000 0.491 175 V N 5.231 124.836 119.914 -0.514 0.000 2.350 175 V HA 0.608 4.728 4.120 -0.000 0.000 0.285 175 V C 0.578 176.377 176.094 -0.491 0.000 1.014 175 V CA -0.071 62.053 62.300 -0.293 0.000 0.831 175 V CB 1.133 32.870 31.823 -0.143 0.000 1.000 175 V HN 0.975 nan 8.190 nan 0.000 0.433 176 G N 2.449 111.140 108.800 -0.182 0.000 2.714 176 G HA2 0.664 4.624 3.960 -0.000 0.000 0.292 176 G HA3 0.664 4.624 3.960 -0.000 0.000 0.292 176 G C -0.276 174.552 174.900 -0.120 0.000 1.308 176 G CA -0.056 44.966 45.100 -0.129 0.000 0.964 176 G HN 0.624 nan 8.290 nan 0.000 0.484 177 D N -1.469 118.848 120.400 -0.138 0.000 2.525 177 D HA 0.239 4.879 4.640 -0.000 0.000 0.231 177 D C 0.746 176.950 176.300 -0.161 0.000 1.216 177 D CA 0.413 54.311 54.000 -0.170 0.000 0.813 177 D CB 0.788 41.463 40.800 -0.209 0.000 1.108 177 D HN 0.736 nan 8.370 nan 0.000 0.524 178 G N 0.398 109.105 108.800 -0.155 0.000 2.798 178 G HA2 0.337 4.297 3.960 -0.000 0.000 0.286 178 G HA3 0.337 4.297 3.960 -0.000 0.000 0.286 178 G C 0.278 175.076 174.900 -0.171 0.000 1.389 178 G CA -0.354 44.661 45.100 -0.141 0.000 0.894 178 G HN -0.044 nan 8.290 nan 0.000 0.488 179 E N 0.004 120.123 120.200 -0.135 0.000 2.085 179 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 179 E C 2.042 178.547 176.600 -0.157 0.000 0.994 179 E CA 2.350 58.667 56.400 -0.137 0.000 0.801 179 E CB -0.352 29.291 29.700 -0.094 0.000 0.743 179 E HN 0.654 nan 8.360 nan 0.000 0.453 180 N N -0.802 117.814 118.700 -0.140 0.000 2.573 180 N HA -0.132 4.608 4.740 -0.000 0.000 0.187 180 N C 0.764 176.172 175.510 -0.171 0.000 1.107 180 N CA 0.850 53.815 53.050 -0.142 0.000 0.918 180 N CB 0.009 38.415 38.487 -0.134 0.000 0.966 180 N HN 0.100 nan 8.380 nan 0.000 0.448 181 D N 0.508 120.775 120.400 -0.221 0.000 2.355 181 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 181 D C 1.740 177.772 176.300 -0.447 0.000 1.004 181 D CA 0.141 53.973 54.000 -0.279 0.000 0.880 181 D CB 0.263 40.905 40.800 -0.264 0.000 0.911 181 D HN 0.425 nan 8.370 nan 0.000 0.528 182 L N 0.828 121.832 121.223 -0.365 0.000 2.141 182 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 182 L C 1.918 178.723 176.870 -0.107 0.000 1.094 182 L CA 0.934 55.617 54.840 -0.261 0.000 0.763 182 L CB -0.106 41.858 42.059 -0.157 0.000 0.908 182 L HN -0.093 nan 8.230 nan 0.000 0.437 183 D N 0.138 120.464 120.400 -0.122 0.000 2.144 183 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 183 D C 2.153 178.400 176.300 -0.089 0.000 0.984 183 D CA 1.518 55.467 54.000 -0.086 0.000 0.834 183 D CB 0.112 40.854 40.800 -0.096 0.000 0.955 183 D HN 0.355 nan 8.370 nan 0.000 0.465 184 A N 0.717 123.439 122.820 -0.164 0.000 1.872 184 A HA -0.127 4.192 4.320 -0.000 0.000 0.214 184 A C 1.988 179.573 177.584 0.001 0.000 1.187 184 A CA 0.670 52.560 52.037 -0.246 0.000 0.614 184 A CB -0.819 17.710 19.000 -0.785 0.000 0.826 184 A HN 0.047 nan 8.150 nan 0.000 0.442 185 F N 0.818 120.685 119.950 -0.138 0.000 2.120 185 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 185 F C 2.210 177.982 175.800 -0.048 0.000 1.095 185 F CA 1.519 59.489 58.000 -0.049 0.000 1.249 185 F CB -0.642 38.343 39.000 -0.025 0.000 0.995 185 F HN 0.240 nan 8.300 nan 0.000 0.480 186 K N -0.206 120.280 120.400 0.144 0.000 2.103 186 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 186 K C 1.929 178.544 176.600 0.024 0.000 1.048 186 K CA 1.824 58.148 56.287 0.061 0.000 0.930 186 K CB -0.438 32.081 32.500 0.031 0.000 0.716 186 K HN 0.353 nan 8.250 nan 0.000 0.444 187 V N -1.272 118.646 119.914 0.006 0.000 3.354 187 V HA 0.044 4.164 4.120 -0.000 0.000 0.258 187 V C 0.998 177.084 176.094 -0.015 0.000 1.159 187 V CA -0.175 62.116 62.300 -0.015 0.000 1.125 187 V CB -0.416 31.384 31.823 -0.038 0.000 0.774 187 V HN 0.041 nan 8.190 nan 0.000 0.464 188 V N -1.314 118.599 119.914 -0.002 0.000 3.262 188 V HA 0.850 4.970 4.120 -0.000 0.000 0.313 188 V C 1.636 177.732 176.094 0.003 0.000 1.070 188 V CA 0.395 62.696 62.300 0.002 0.000 1.049 188 V CB 0.703 32.547 31.823 0.036 0.000 1.157 188 V HN 0.233 nan 8.190 nan 0.000 0.454 189 G N -0.723 108.085 108.800 0.013 0.000 2.662 189 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 189 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 189 G C -0.079 174.899 174.900 0.129 0.000 1.141 189 G CA 0.455 45.578 45.100 0.038 0.000 0.797 189 G HN 0.770 nan 8.290 nan 0.000 0.531 190 Y N 0.448 120.716 120.300 -0.054 0.000 2.504 190 Y HA 0.585 5.134 4.550 -0.000 0.000 0.344 190 Y C -1.135 174.691 175.900 -0.124 0.000 1.023 190 Y CA -1.511 56.577 58.100 -0.020 0.000 1.020 190 Y CB 1.651 40.162 38.460 0.084 0.000 1.282 190 Y HN -0.135 nan 8.280 nan 0.000 0.454 191 K N 4.869 124.807 120.400 -0.770 0.000 2.376 191 K HA 0.739 5.059 4.320 -0.000 0.000 0.257 191 K C -1.684 174.449 176.600 -0.778 0.000 0.939 191 K CA -0.893 54.793 56.287 -1.003 0.000 0.809 191 K CB 2.486 33.993 32.500 -1.655 0.000 1.121 191 K HN 0.352 nan 8.250 nan 0.000 0.425 192 V N 1.535 121.244 119.914 -0.342 0.000 2.656 192 V HA 0.725 4.845 4.120 -0.000 0.000 0.307 192 V C -0.849 175.346 176.094 0.169 0.000 1.051 192 V CA -0.934 61.334 62.300 -0.052 0.000 0.893 192 V CB 1.811 33.684 31.823 0.082 0.000 0.999 192 V HN 0.908 nan 8.190 nan 0.000 0.426 193 A N 3.508 126.384 122.820 0.093 0.000 2.355 193 A HA 0.897 5.217 4.320 -0.000 0.000 0.317 193 A C -0.382 177.154 177.584 -0.080 0.000 1.094 193 A CA -0.618 51.456 52.037 0.062 0.000 0.764 193 A CB 1.715 20.760 19.000 0.075 0.000 1.230 193 A HN 1.323 nan 8.150 nan 0.000 0.448 194 V N 0.119 119.969 119.914 -0.107 0.000 3.083 194 V HA 0.599 4.718 4.120 -0.000 0.000 0.306 194 V C 1.499 177.497 176.094 -0.160 0.000 1.077 194 V CA 0.162 62.375 62.300 -0.145 0.000 1.073 194 V CB 0.479 32.197 31.823 -0.175 0.000 1.081 194 V HN 1.518 nan 8.190 nan 0.000 0.474 195 A N 1.437 124.166 122.820 -0.152 0.000 1.997 195 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 195 A C 1.953 179.466 177.584 -0.118 0.000 1.172 195 A CA 2.137 54.098 52.037 -0.126 0.000 0.645 195 A CB -0.620 18.327 19.000 -0.088 0.000 0.813 195 A HN 1.146 nan 8.150 nan 0.000 0.454 196 Q N -0.135 119.566 119.800 -0.164 0.000 2.403 196 Q HA 0.394 4.734 4.340 -0.000 0.000 0.203 196 Q C 0.627 176.540 176.000 -0.146 0.000 0.932 196 Q CA 0.615 56.330 55.803 -0.147 0.000 0.945 196 Q CB -0.780 27.838 28.738 -0.199 0.000 1.045 196 Q HN 0.518 nan 8.270 nan 0.000 0.511 197 A N 3.567 126.296 122.820 -0.152 0.000 2.448 197 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 197 A C -2.042 175.483 177.584 -0.098 0.000 1.080 197 A CA -0.959 50.998 52.037 -0.133 0.000 0.779 197 A CB -0.364 18.558 19.000 -0.131 0.000 1.026 197 A HN 0.301 nan 8.150 nan 0.000 0.499 198 P HA 0.072 nan 4.420 nan 0.000 0.272 198 P C 0.367 177.629 177.300 -0.063 0.000 1.223 198 P CA -0.325 62.734 63.100 -0.070 0.000 0.784 198 P CB 0.770 32.427 31.700 -0.070 0.000 0.923 199 K N 1.324 121.695 120.400 -0.047 0.000 2.089 199 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 199 K C 1.850 178.429 176.600 -0.035 0.000 1.048 199 K CA 1.456 57.720 56.287 -0.037 0.000 0.926 199 K CB -0.478 32.005 32.500 -0.028 0.000 0.714 199 K HN 0.266 nan 8.250 nan 0.000 0.448 200 I N 1.191 121.736 120.570 -0.041 0.000 2.264 200 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 200 I C 1.943 178.033 176.117 -0.045 0.000 1.111 200 I CA 1.164 62.440 61.300 -0.040 0.000 1.382 200 I CB -0.206 37.764 38.000 -0.051 0.000 1.060 200 I HN 0.274 nan 8.210 nan 0.000 0.418 201 L N 0.252 121.427 121.223 -0.079 0.000 2.095 201 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 201 L C 2.411 179.301 176.870 0.034 0.000 1.080 201 L CA 1.637 56.410 54.840 -0.112 0.000 0.759 201 L CB -0.720 41.201 42.059 -0.229 0.000 0.914 201 L HN 0.112 nan 8.230 nan 0.000 0.439 202 K N -0.309 120.091 120.400 0.001 0.000 2.063 202 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 202 K C 1.847 178.462 176.600 0.025 0.000 1.048 202 K CA 1.816 58.109 56.287 0.009 0.000 0.928 202 K CB -0.231 32.246 32.500 -0.039 0.000 0.713 202 K HN 0.454 nan 8.250 nan 0.000 0.442 203 E N 0.489 120.700 120.200 0.019 0.000 2.333 203 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 203 E C 1.000 177.626 176.600 0.042 0.000 1.007 203 E CA 0.554 56.965 56.400 0.018 0.000 0.845 203 E CB 0.030 29.735 29.700 0.008 0.000 0.766 203 E HN 0.303 nan 8.360 nan 0.000 0.507 204 N N -0.065 118.695 118.700 0.100 0.000 2.187 204 N HA 0.131 4.870 4.740 -0.000 0.000 0.212 204 N C -0.374 175.215 175.510 0.130 0.000 1.152 204 N CA 0.001 53.135 53.050 0.140 0.000 0.872 204 N CB 1.091 39.707 38.487 0.215 0.000 1.025 204 N HN -0.034 nan 8.380 nan 0.000 0.514 205 A N 0.330 123.213 122.820 0.105 0.000 2.293 205 A HA 0.287 4.607 4.320 -0.000 0.000 0.302 205 A C 0.726 178.201 177.584 -0.181 0.000 1.119 205 A CA -0.366 51.615 52.037 -0.094 0.000 0.823 205 A CB 0.969 19.995 19.000 0.042 0.000 1.097 205 A HN -0.006 nan 8.150 nan 0.000 0.491 206 D N -0.947 119.244 120.400 -0.348 0.000 2.234 206 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 206 D C -0.667 175.594 176.300 -0.064 0.000 0.962 206 D CA 1.853 55.696 54.000 -0.262 0.000 0.855 206 D CB 0.169 40.608 40.800 -0.601 0.000 0.951 206 D HN 0.503 nan 8.370 nan 0.000 0.500 207 Y N 0.160 120.295 120.300 -0.274 0.000 2.479 207 Y HA 0.344 4.893 4.550 -0.000 0.000 0.338 207 Y C -1.596 174.199 175.900 -0.174 0.000 1.055 207 Y CA -0.959 57.011 58.100 -0.217 0.000 1.023 207 Y CB 1.512 39.762 38.460 -0.350 0.000 1.287 207 Y HN -0.409 nan 8.280 nan 0.000 0.447 208 V N 5.382 124.791 119.914 -0.841 0.000 2.409 208 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 208 V C 0.024 175.519 176.094 -0.998 0.000 1.020 208 V CA -0.518 61.396 62.300 -0.644 0.000 0.848 208 V CB 1.602 33.219 31.823 -0.342 0.000 0.990 208 V HN 0.899 nan 8.190 nan 0.000 0.430 209 T N 1.933 116.098 114.554 -0.648 0.000 2.856 209 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 209 T C 0.923 175.479 174.700 -0.241 0.000 1.062 209 T CA -0.251 61.609 62.100 -0.401 0.000 1.083 209 T CB 0.919 69.719 68.868 -0.113 0.000 0.984 209 T HN 0.663 nan 8.240 nan 0.000 0.542 210 K N 0.412 120.749 120.400 -0.105 0.000 2.167 210 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 210 K C 0.788 177.367 176.600 -0.035 0.000 1.052 210 K CA 0.526 56.780 56.287 -0.055 0.000 0.956 210 K CB 0.090 32.593 32.500 0.004 0.000 0.735 210 K HN 0.377 nan 8.250 nan 0.000 0.451 211 K N 1.759 122.145 120.400 -0.022 0.000 2.095 211 K HA 0.252 4.572 4.320 -0.000 0.000 0.252 211 K C -0.186 176.393 176.600 -0.036 0.000 0.977 211 K CA -0.111 56.170 56.287 -0.010 0.000 0.900 211 K CB 1.345 33.847 32.500 0.003 0.000 1.060 211 K HN 0.057 nan 8.250 nan 0.000 0.449 212 E N 0.371 120.572 120.200 0.001 0.000 2.232 212 E HA 0.273 4.623 4.350 -0.000 0.000 0.265 212 E C -0.485 176.138 176.600 0.037 0.000 1.001 212 E CA -0.630 55.760 56.400 -0.016 0.000 0.870 212 E CB 0.574 30.346 29.700 0.121 0.000 1.175 212 E HN 0.347 nan 8.360 nan 0.000 0.407 213 Y N -0.197 120.052 120.300 -0.085 0.000 2.892 213 Y HA -0.395 4.155 4.550 -0.000 0.000 0.465 213 Y C 1.810 177.576 175.900 -0.223 0.000 1.195 213 Y CA 1.143 59.173 58.100 -0.117 0.000 2.512 213 Y CB -1.575 36.839 38.460 -0.076 0.000 1.230 213 Y HN 0.799 nan 8.280 nan 0.000 0.633 214 G N -0.484 108.225 108.800 -0.151 0.000 2.505 214 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 214 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 214 G C 1.304 175.777 174.900 -0.712 0.000 1.145 214 G CA 1.503 46.287 45.100 -0.526 0.000 0.761 214 G HN 0.709 nan 8.290 nan 0.000 0.571 215 E N 0.127 119.883 120.200 -0.740 0.000 2.153 215 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 215 E C 2.613 179.123 176.600 -0.150 0.000 0.988 215 E CA 1.045 57.223 56.400 -0.370 0.000 0.811 215 E CB -0.519 29.094 29.700 -0.145 0.000 0.746 215 E HN 0.329 nan 8.360 nan 0.000 0.466 216 G N 0.093 108.815 108.800 -0.129 0.000 2.402 216 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 216 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 216 G C 1.535 176.405 174.900 -0.050 0.000 1.162 216 G CA 0.569 45.627 45.100 -0.070 0.000 0.777 216 G HN 0.418 nan 8.290 nan 0.000 0.539 217 G N 1.177 109.921 108.800 -0.092 0.000 2.440 217 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 217 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 217 G C 2.047 176.938 174.900 -0.014 0.000 1.154 217 G CA 1.589 46.653 45.100 -0.061 0.000 0.767 217 G HN 0.629 nan 8.290 nan 0.000 0.552 218 A N 0.662 123.474 122.820 -0.014 0.000 1.877 218 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 218 A C 2.164 179.866 177.584 0.197 0.000 1.186 218 A CA 2.032 54.121 52.037 0.085 0.000 0.620 218 A CB -0.533 18.534 19.000 0.113 0.000 0.822 218 A HN 0.473 nan 8.150 nan 0.000 0.443 219 E N -0.135 120.162 120.200 0.162 0.000 2.085 219 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 219 E C 2.144 178.904 176.600 0.268 0.000 0.994 219 E CA 1.086 57.619 56.400 0.222 0.000 0.801 219 E CB -0.252 29.547 29.700 0.166 0.000 0.743 219 E HN 0.541 nan 8.360 nan 0.000 0.453 220 A N 1.127 124.068 122.820 0.201 0.000 1.877 220 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 220 A C 2.173 179.883 177.584 0.209 0.000 1.186 220 A CA 1.414 53.588 52.037 0.229 0.000 0.620 220 A CB -0.644 18.432 19.000 0.127 0.000 0.822 220 A HN 0.324 nan 8.150 nan 0.000 0.443 221 I N -2.071 118.556 120.570 0.096 0.000 2.179 221 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 221 I C 2.397 178.496 176.117 -0.029 0.000 1.088 221 I CA 1.532 62.826 61.300 -0.011 0.000 1.357 221 I CB -0.439 37.471 38.000 -0.150 0.000 1.051 221 I HN 0.378 nan 8.210 nan 0.000 0.409 222 Y N -0.192 120.168 120.300 0.100 0.000 2.293 222 Y HA -0.281 4.269 4.550 -0.000 0.000 0.291 222 Y C 2.708 178.650 175.900 0.070 0.000 1.137 222 Y CA 1.908 60.054 58.100 0.077 0.000 1.202 222 Y CB -0.795 37.703 38.460 0.062 0.000 0.990 222 Y HN 0.257 nan 8.280 nan 0.000 0.537 223 H N -0.311 118.842 119.070 0.138 0.000 2.353 223 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 223 H C 2.000 177.327 175.328 -0.003 0.000 1.090 223 H CA 2.161 58.198 56.048 -0.018 0.000 1.327 223 H CB -0.316 29.348 29.762 -0.163 0.000 1.383 223 H HN 0.278 nan 8.280 nan 0.000 0.508 224 I N -0.108 120.570 120.570 0.180 0.000 2.202 224 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 224 I C 2.182 178.409 176.117 0.182 0.000 1.091 224 I CA 0.937 62.352 61.300 0.192 0.000 1.368 224 I CB -0.214 37.936 38.000 0.249 0.000 1.058 224 I HN 0.277 nan 8.210 nan 0.000 0.410 225 L N 0.400 121.710 121.223 0.145 0.000 2.079 225 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 225 L C 2.592 179.535 176.870 0.121 0.000 1.081 225 L CA 1.558 56.520 54.840 0.203 0.000 0.752 225 L CB -0.542 41.586 42.059 0.116 0.000 0.896 225 L HN 0.348 nan 8.230 nan 0.000 0.433 226 E N 0.619 120.822 120.200 0.005 0.000 2.028 226 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 226 E C 2.265 178.711 176.600 -0.258 0.000 0.984 226 E CA 1.003 57.343 56.400 -0.101 0.000 0.800 226 E CB 0.053 29.679 29.700 -0.123 0.000 0.758 226 E HN 0.232 nan 8.360 nan 0.000 0.448 227 K N -0.446 119.692 120.400 -0.436 0.000 2.113 227 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 227 K C 0.853 176.966 176.600 -0.811 0.000 1.047 227 K CA 1.313 57.179 56.287 -0.700 0.000 0.928 227 K CB -0.116 31.783 32.500 -1.002 0.000 0.716 227 K HN 0.148 nan 8.250 nan 0.000 0.446 228 F N 0.340 120.097 119.950 -0.322 0.000 2.660 228 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 228 F C 1.024 176.452 175.800 -0.620 0.000 1.132 228 F CA 0.254 58.018 58.000 -0.394 0.000 1.372 228 F CB 0.626 39.448 39.000 -0.297 0.000 1.003 228 F HN 0.186 nan 8.300 nan 0.000 0.524 229 G N -0.168 108.419 108.800 -0.355 0.000 2.273 229 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.280 229 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.280 229 G C 0.464 175.157 174.900 -0.344 0.000 1.047 229 G CA 0.470 45.374 45.100 -0.327 0.000 0.869 229 G HN 0.571 nan 8.290 nan 0.000 0.502 230 Y N -1.135 119.170 120.300 0.008 0.000 2.507 230 Y HA 0.422 4.972 4.550 -0.000 0.000 0.263 230 Y C 2.165 178.073 175.900 0.014 0.000 1.093 230 Y CA -0.407 57.700 58.100 0.011 0.000 1.285 230 Y CB 0.355 38.822 38.460 0.012 0.000 1.115 230 Y HN 0.305 nan 8.280 nan 0.000 0.533 231 L N 0.000 121.303 121.223 0.133 0.000 2.949 231 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 231 L CA 0.000 54.903 54.840 0.106 0.000 0.813 231 L CB 0.000 42.120 42.059 0.102 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502