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 3c0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI XEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.911 176.300 -0.649 0.000 1.140 1 M CA 0.000 55.037 55.300 -0.438 0.000 0.988 1 M CB 0.000 32.461 32.600 -0.231 0.000 1.302 2 F N 1.324 121.231 119.950 -0.071 0.000 2.837 2 F HA 0.541 5.068 4.527 0.000 0.000 0.298 2 F C 0.986 176.746 175.800 -0.067 0.000 1.161 2 F CA 0.075 58.023 58.000 -0.086 0.000 1.353 2 F CB -0.140 38.791 39.000 -0.117 0.000 0.951 2 F HN 0.727 nan 8.300 nan 0.000 0.508 3 T N -2.895 111.682 114.554 0.038 0.000 2.865 3 T HA 0.839 5.189 4.350 0.000 0.000 0.294 3 T C 0.217 174.932 174.700 0.025 0.000 1.119 3 T CA -0.193 61.944 62.100 0.061 0.000 1.007 3 T CB 1.852 70.761 68.868 0.068 0.000 1.225 3 T HN 0.730 nan 8.240 nan 0.000 0.515 4 G N 0.914 109.742 108.800 0.046 0.000 2.527 4 G HA2 0.006 3.966 3.960 0.000 0.000 0.227 4 G HA3 0.006 3.966 3.960 0.000 0.000 0.227 4 G C -0.052 174.857 174.900 0.015 0.000 1.291 4 G CA -0.053 45.062 45.100 0.026 0.000 0.904 4 G HN 1.748 nan 8.290 nan 0.000 0.577 5 S N 0.094 115.797 115.700 0.005 0.000 2.411 5 S HA 0.658 5.128 4.470 0.000 0.000 0.294 5 S C 0.133 174.719 174.600 -0.024 0.000 1.115 5 S CA -0.544 57.657 58.200 0.001 0.000 1.071 5 S CB -0.349 62.863 63.200 0.019 0.000 0.967 5 S HN 0.661 nan 8.310 nan 0.000 0.488 6 I N 4.952 125.499 120.570 -0.039 0.000 2.406 6 I HA 0.383 4.553 4.170 0.000 0.000 0.290 6 I C -0.163 175.904 176.117 -0.084 0.000 0.999 6 I CA -0.917 60.342 61.300 -0.068 0.000 1.124 6 I CB 1.948 39.913 38.000 -0.059 0.000 1.289 6 I HN 0.326 nan 8.210 nan 0.000 0.441 7 V N 6.728 126.558 119.914 -0.140 0.000 2.432 7 V HA 0.533 4.653 4.120 0.000 0.000 0.275 7 V C 0.592 176.605 176.094 -0.135 0.000 1.043 7 V CA -0.353 61.853 62.300 -0.155 0.000 0.925 7 V CB 1.366 32.976 31.823 -0.355 0.000 0.985 7 V HN 0.839 nan 8.190 nan 0.000 0.466 8 A N 8.100 130.874 122.820 -0.078 0.000 2.805 8 A HA 0.388 4.708 4.320 0.000 0.000 0.301 8 A C 0.095 177.654 177.584 -0.042 0.000 1.557 8 A CA -0.124 51.877 52.037 -0.061 0.000 1.254 8 A CB -0.497 18.483 19.000 -0.033 0.000 1.114 8 A HN 0.905 nan 8.150 nan 0.000 0.553 9 I N 3.657 124.188 120.570 -0.066 0.000 2.575 9 I HA 0.217 4.388 4.170 0.000 0.000 0.285 9 I C 0.624 176.735 176.117 -0.010 0.000 1.085 9 I CA -0.443 60.832 61.300 -0.041 0.000 1.403 9 I CB 1.341 39.298 38.000 -0.071 0.000 1.409 9 I HN 0.550 nan 8.210 nan 0.000 0.557 10 V N 3.682 123.606 119.914 0.017 0.000 2.963 10 V HA 0.155 4.275 4.120 0.000 0.000 0.306 10 V C 0.288 176.385 176.094 0.006 0.000 1.077 10 V CA -0.278 62.028 62.300 0.011 0.000 1.124 10 V CB 0.707 32.540 31.823 0.016 0.000 0.987 10 V HN 0.770 nan 8.190 nan 0.000 0.487 11 T N 6.397 120.949 114.554 -0.002 0.000 3.005 11 T HA 0.346 4.696 4.350 0.000 0.000 0.323 11 T C -2.373 172.329 174.700 0.004 0.000 1.131 11 T CA -0.692 61.407 62.100 -0.002 0.000 0.977 11 T CB 0.354 69.214 68.868 -0.012 0.000 1.055 11 T HN 0.805 nan 8.240 nan 0.000 0.562 12 P HA 0.200 nan 4.420 nan 0.000 0.267 12 P C -0.597 176.706 177.300 0.005 0.000 1.205 12 P CA -0.093 63.008 63.100 0.003 0.000 0.765 12 P CB 0.562 32.262 31.700 0.000 0.000 0.828 13 M N 1.962 121.564 119.600 0.004 0.000 2.662 13 M HA 0.305 4.785 4.480 0.000 0.000 0.310 13 M C 0.571 176.874 176.300 0.004 0.000 1.204 13 M CA -0.813 54.491 55.300 0.007 0.000 0.891 13 M CB 1.633 34.238 32.600 0.010 0.000 1.732 13 M HN 0.298 nan 8.290 nan 0.000 0.467 14 D N 0.043 120.446 120.400 0.006 0.000 2.440 14 D HA 0.100 4.740 4.640 0.000 0.000 0.269 14 D C 0.461 176.766 176.300 0.007 0.000 1.249 14 D CA -0.218 53.785 54.000 0.005 0.000 1.055 14 D CB 0.461 41.264 40.800 0.005 0.000 1.104 14 D HN 0.509 nan 8.370 nan 0.000 0.561 15 E N -0.684 119.520 120.200 0.007 0.000 2.274 15 E HA -0.109 4.241 4.350 0.000 0.000 0.194 15 E C 1.405 178.011 176.600 0.010 0.000 0.996 15 E CA 0.678 57.083 56.400 0.010 0.000 0.840 15 E CB -0.147 29.558 29.700 0.009 0.000 0.772 15 E HN 0.478 nan 8.360 nan 0.000 0.491 16 K N -0.165 120.241 120.400 0.009 0.000 2.525 16 K HA 0.027 4.347 4.320 0.000 0.000 0.192 16 K C 0.908 177.515 176.600 0.011 0.000 1.029 16 K CA 0.478 56.771 56.287 0.010 0.000 1.029 16 K CB 0.186 32.692 32.500 0.009 0.000 0.814 16 K HN 0.206 nan 8.250 nan 0.000 0.503 17 G N 1.521 110.328 108.800 0.011 0.000 2.147 17 G HA2 -0.227 3.734 3.960 0.000 0.000 0.244 17 G HA3 -0.227 3.734 3.960 0.000 0.000 0.244 17 G C -0.518 174.390 174.900 0.014 0.000 1.005 17 G CA -0.218 44.889 45.100 0.012 0.000 0.713 17 G HN 0.256 nan 8.290 nan 0.000 0.515 18 N N -0.576 118.132 118.700 0.014 0.000 2.417 18 N HA 0.459 5.199 4.740 0.000 0.000 0.300 18 N C 0.332 175.852 175.510 0.016 0.000 1.102 18 N CA -0.418 52.642 53.050 0.017 0.000 0.886 18 N CB 2.185 40.682 38.487 0.016 0.000 1.203 18 N HN 0.200 nan 8.380 nan 0.000 0.496 19 V N 1.429 121.355 119.914 0.021 0.000 2.644 19 V HA -0.112 4.009 4.120 0.000 0.000 0.305 19 V C 0.138 176.242 176.094 0.016 0.000 1.053 19 V CA 0.023 62.335 62.300 0.020 0.000 1.186 19 V CB -0.056 31.783 31.823 0.027 0.000 0.895 19 V HN 0.775 nan 8.190 nan 0.000 0.490 20 C N 8.033 127.341 119.300 0.012 0.000 2.203 20 C HA 0.420 4.880 4.460 0.000 0.000 0.325 20 C C 1.653 176.649 174.990 0.010 0.000 1.156 20 C CA -0.471 58.552 59.018 0.008 0.000 1.597 20 C CB -0.413 27.328 27.740 0.002 0.000 2.148 20 C HN 1.127 nan 8.230 nan 0.000 0.472 21 R N 4.090 124.598 120.500 0.013 0.000 2.081 21 R HA -0.095 4.245 4.340 0.000 0.000 0.235 21 R C 2.085 178.392 176.300 0.012 0.000 1.131 21 R CA 2.036 58.145 56.100 0.015 0.000 0.960 21 R CB -0.149 30.161 30.300 0.016 0.000 0.856 21 R HN 0.846 nan 8.270 nan 0.000 0.436 22 A N 0.006 122.830 122.820 0.006 0.000 1.940 22 A HA -0.138 4.182 4.320 0.000 0.000 0.219 22 A C 2.181 179.765 177.584 -0.001 0.000 1.176 22 A CA 1.970 54.008 52.037 0.002 0.000 0.631 22 A CB -0.486 18.511 19.000 -0.004 0.000 0.814 22 A HN 0.438 nan 8.150 nan 0.000 0.446 23 S N -0.753 114.945 115.700 -0.003 0.000 2.387 23 S HA -0.064 4.406 4.470 0.000 0.000 0.226 23 S C 1.802 176.406 174.600 0.007 0.000 1.026 23 S CA 1.136 59.330 58.200 -0.009 0.000 0.972 23 S CB -0.325 62.866 63.200 -0.016 0.000 0.814 23 S HN 0.444 nan 8.310 nan 0.000 0.477 24 L N 2.385 123.618 121.223 0.017 0.000 2.083 24 L HA 0.001 4.341 4.340 0.000 0.000 0.209 24 L C 2.124 179.021 176.870 0.045 0.000 1.083 24 L CA 1.786 56.646 54.840 0.034 0.000 0.752 24 L CB -0.608 41.468 42.059 0.029 0.000 0.899 24 L HN 0.178 nan 8.230 nan 0.000 0.433 25 K N -0.433 119.986 120.400 0.032 0.000 2.026 25 K HA -0.255 4.065 4.320 0.000 0.000 0.208 25 K C 2.315 178.940 176.600 0.041 0.000 1.048 25 K CA 1.730 58.038 56.287 0.034 0.000 0.929 25 K CB -0.190 32.323 32.500 0.022 0.000 0.713 25 K HN 0.239 nan 8.250 nan 0.000 0.439 26 K N 0.650 121.066 120.400 0.027 0.000 2.020 26 K HA -0.169 4.152 4.320 0.000 0.000 0.212 26 K C 2.148 178.784 176.600 0.060 0.000 1.050 26 K CA 1.844 58.144 56.287 0.021 0.000 0.929 26 K CB -0.168 32.321 32.500 -0.018 0.000 0.714 26 K HN 0.178 nan 8.250 nan 0.000 0.443 27 L N 0.530 121.798 121.223 0.075 0.000 2.046 27 L HA -0.213 4.127 4.340 0.000 0.000 0.208 27 L C 2.400 179.438 176.870 0.280 0.000 1.077 27 L CA 1.213 56.158 54.840 0.175 0.000 0.747 27 L CB -0.404 41.761 42.059 0.178 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 I N -0.381 120.301 120.570 0.186 0.000 2.202 28 I HA -0.276 3.894 4.170 0.000 0.000 0.242 28 I C 2.154 178.349 176.117 0.129 0.000 1.091 28 I CA 1.129 62.529 61.300 0.167 0.000 1.368 28 I CB -0.407 37.646 38.000 0.089 0.000 1.058 28 I HN 0.229 nan 8.210 nan 0.000 0.410 29 D N 0.202 120.658 120.400 0.094 0.000 2.123 29 D HA -0.257 4.383 4.640 0.000 0.000 0.196 29 D C 1.940 178.279 176.300 0.066 0.000 0.992 29 D CA 1.436 55.475 54.000 0.065 0.000 0.833 29 D CB -0.448 40.383 40.800 0.051 0.000 0.954 29 D HN 0.368 nan 8.370 nan 0.000 0.455 30 Y N 1.497 121.754 120.300 -0.071 0.000 2.165 30 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 30 Y C 2.338 178.106 175.900 -0.220 0.000 1.155 30 Y CA 1.797 59.798 58.100 -0.166 0.000 1.164 30 Y CB -0.428 37.889 38.460 -0.239 0.000 0.978 30 Y HN 0.164 nan 8.280 nan 0.000 0.513 31 H N -1.321 117.654 119.070 -0.158 0.000 2.395 31 H HA -0.082 4.474 4.556 0.000 0.000 0.299 31 H C 2.515 177.744 175.328 -0.165 0.000 1.070 31 H CA 1.659 57.564 56.048 -0.239 0.000 1.356 31 H CB -0.466 29.231 29.762 -0.108 0.000 1.401 31 H HN 0.336 nan 8.280 nan 0.000 0.524 32 V N 1.256 121.173 119.914 0.004 0.000 2.295 32 V HA -0.222 3.898 4.120 0.000 0.000 0.246 32 V C 2.820 178.883 176.094 -0.053 0.000 1.049 32 V CA 1.589 63.879 62.300 -0.017 0.000 1.024 32 V CB -0.982 30.841 31.823 -0.001 0.000 0.648 32 V HN 0.441 nan 8.190 nan 0.000 0.447 33 A N -0.626 122.152 122.820 -0.070 0.000 2.019 33 A HA -0.154 4.166 4.320 0.000 0.000 0.219 33 A C 2.286 179.797 177.584 -0.121 0.000 1.164 33 A CA 2.048 54.039 52.037 -0.076 0.000 0.644 33 A CB -0.390 18.584 19.000 -0.044 0.000 0.805 33 A HN 0.524 nan 8.150 nan 0.000 0.449 34 S N -1.940 113.629 115.700 -0.219 0.000 2.556 34 S HA 0.386 4.856 4.470 0.000 0.000 0.216 34 S C 1.299 175.811 174.600 -0.146 0.000 0.970 34 S CA 0.644 58.694 58.200 -0.250 0.000 0.912 34 S CB 0.330 63.209 63.200 -0.535 0.000 0.790 34 S HN 1.586 nan 8.310 nan 0.000 0.504 35 G N 2.042 110.782 108.800 -0.100 0.000 2.141 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 35 G C 0.105 174.980 174.900 -0.042 0.000 0.982 35 G CA 0.126 45.191 45.100 -0.059 0.000 0.662 35 G HN 0.450 nan 8.290 nan 0.000 0.527 36 T N 1.284 115.820 114.554 -0.030 0.000 2.908 36 T HA 0.365 4.716 4.350 0.000 0.000 0.301 36 T C 1.699 176.377 174.700 -0.037 0.000 1.019 36 T CA 0.650 62.747 62.100 -0.005 0.000 1.152 36 T CB 1.390 70.302 68.868 0.072 0.000 0.966 36 T HN 0.251 nan 8.240 nan 0.000 0.540 37 S N 1.765 117.436 115.700 -0.049 0.000 2.371 37 S HA 0.270 4.740 4.470 0.000 0.000 0.224 37 S C 0.979 175.521 174.600 -0.097 0.000 1.029 37 S CA 0.672 58.830 58.200 -0.070 0.000 0.978 37 S CB 0.017 63.178 63.200 -0.066 0.000 0.833 37 S HN 0.974 nan 8.310 nan 0.000 0.466 38 A N -0.122 122.639 122.820 -0.098 0.000 2.599 38 A HA 0.742 5.062 4.320 0.000 0.000 0.290 38 A C -1.780 175.728 177.584 -0.126 0.000 1.101 38 A CA -0.731 51.241 52.037 -0.110 0.000 0.674 38 A CB 0.770 19.701 19.000 -0.115 0.000 1.277 38 A HN 0.184 nan 8.150 nan 0.000 0.419 39 I N 0.970 121.468 120.570 -0.120 0.000 2.418 39 I HA 0.389 4.559 4.170 0.000 0.000 0.287 39 I C -0.793 175.263 176.117 -0.103 0.000 1.008 39 I CA -0.952 60.261 61.300 -0.144 0.000 1.104 39 I CB 1.962 39.881 38.000 -0.136 0.000 1.264 39 I HN 0.326 nan 8.210 nan 0.000 0.438 40 V N 5.138 124.988 119.914 -0.107 0.000 2.408 40 V HA 0.172 4.292 4.120 0.000 0.000 0.267 40 V C 0.407 176.450 176.094 -0.085 0.000 1.047 40 V CA -0.089 62.158 62.300 -0.088 0.000 0.937 40 V CB 1.318 33.084 31.823 -0.095 0.000 0.999 40 V HN 0.769 nan 8.190 nan 0.000 0.472 41 S N 4.062 119.713 115.700 -0.082 0.000 2.442 41 S HA 0.463 4.933 4.470 0.000 0.000 0.297 41 S C 0.134 174.683 174.600 -0.086 0.000 1.131 41 S CA -0.417 57.737 58.200 -0.076 0.000 1.092 41 S CB 0.895 64.052 63.200 -0.072 0.000 0.998 41 S HN 1.079 nan 8.310 nan 0.000 0.478 42 V N 3.931 123.781 119.914 -0.107 0.000 5.961 42 V HA -0.197 3.924 4.120 0.000 0.000 0.311 42 V C 1.089 177.102 176.094 -0.135 0.000 0.552 42 V CA 1.052 63.227 62.300 -0.208 0.000 0.641 42 V CB -2.600 28.910 31.823 -0.521 0.000 0.286 42 V HN 0.982 nan 8.190 nan 0.000 0.939 43 G N 0.388 109.157 108.800 -0.051 0.000 2.531 43 G HA2 0.432 4.392 3.960 0.000 0.000 0.253 43 G HA3 0.432 4.392 3.960 0.000 0.000 0.253 43 G C 0.990 175.914 174.900 0.040 0.000 1.439 43 G CA 0.473 45.586 45.100 0.022 0.000 1.056 43 G HN 0.410 nan 8.290 nan 0.000 0.555 44 T N 0.319 114.940 114.554 0.111 0.000 2.674 44 T HA -0.137 4.214 4.350 0.000 0.000 0.265 44 T C 2.600 177.339 174.700 0.065 0.000 1.039 44 T CA 2.103 64.268 62.100 0.110 0.000 1.150 44 T CB -0.604 68.377 68.868 0.189 0.000 0.864 44 T HN 0.419 nan 8.240 nan 0.000 0.427 45 T N 1.116 115.708 114.554 0.063 0.000 2.881 45 T HA -0.008 4.342 4.350 0.000 0.000 0.270 45 T C 2.066 176.772 174.700 0.011 0.000 1.068 45 T CA 1.113 63.237 62.100 0.040 0.000 1.131 45 T CB -0.538 68.353 68.868 0.039 0.000 0.871 45 T HN 0.525 nan 8.240 nan 0.000 0.479 46 G N 0.325 109.121 108.800 -0.007 0.000 2.920 46 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 46 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 46 G C 0.216 175.091 174.900 -0.042 0.000 1.159 46 G CA -0.103 44.977 45.100 -0.033 0.000 0.784 46 G HN 0.565 nan 8.290 nan 0.000 0.535 47 E N -0.376 119.810 120.200 -0.023 0.000 2.442 47 E HA -0.255 4.095 4.350 0.000 0.000 0.256 47 E C 1.814 178.389 176.600 -0.040 0.000 1.095 47 E CA 0.245 56.633 56.400 -0.021 0.000 0.747 47 E CB -1.444 28.249 29.700 -0.012 0.000 1.310 47 E HN 0.604 nan 8.360 nan 0.000 0.396 48 S N -0.925 114.742 115.700 -0.055 0.000 2.387 48 S HA -0.251 4.220 4.470 0.000 0.000 0.230 48 S C 2.154 176.763 174.600 0.016 0.000 1.035 48 S CA 1.098 59.261 58.200 -0.062 0.000 1.014 48 S CB -0.134 63.061 63.200 -0.008 0.000 0.836 48 S HN 0.545 nan 8.310 nan 0.000 0.466 49 A N 1.842 124.652 122.820 -0.016 0.000 1.948 49 A HA -0.062 4.258 4.320 0.000 0.000 0.220 49 A C 2.404 179.981 177.584 -0.011 0.000 1.177 49 A CA 2.143 54.156 52.037 -0.040 0.000 0.636 49 A CB -1.211 17.750 19.000 -0.065 0.000 0.815 49 A HN 0.907 nan 8.150 nan 0.000 0.449 50 T N -4.315 110.239 114.554 -0.001 0.000 3.132 50 T HA 0.543 4.893 4.350 0.000 0.000 0.274 50 T C -0.129 174.584 174.700 0.021 0.000 1.011 50 T CA -0.427 61.676 62.100 0.006 0.000 0.899 50 T CB -0.073 68.795 68.868 0.001 0.000 1.089 50 T HN -0.032 nan 8.240 nan 0.000 0.543 51 L N 4.082 125.328 121.223 0.039 0.000 2.309 51 L HA 0.543 4.883 4.340 0.000 0.000 0.282 51 L C 0.118 177.054 176.870 0.110 0.000 1.036 51 L CA -0.979 53.902 54.840 0.069 0.000 0.806 51 L CB 1.262 43.361 42.059 0.066 0.000 1.220 51 L HN 0.437 nan 8.230 nan 0.000 0.429 52 N N 0.643 119.399 118.700 0.093 0.000 2.424 52 N HA 0.041 4.782 4.740 0.000 0.000 0.257 52 N C 0.821 176.453 175.510 0.204 0.000 1.250 52 N CA 0.084 53.181 53.050 0.079 0.000 0.946 52 N CB 0.191 38.695 38.487 0.029 0.000 1.175 52 N HN 0.579 nan 8.380 nan 0.000 0.477 53 H N -1.352 117.783 119.070 0.108 0.000 2.456 53 H HA -0.123 4.434 4.556 0.000 0.000 0.296 53 H C 0.472 175.842 175.328 0.070 0.000 1.079 53 H CA 1.017 57.116 56.048 0.085 0.000 1.322 53 H CB 0.223 29.984 29.762 -0.002 0.000 1.388 53 H HN 0.683 nan 8.280 nan 0.000 0.538 54 D N 0.413 120.918 120.400 0.176 0.000 2.097 54 D HA -0.122 4.518 4.640 0.000 0.000 0.197 54 D C 1.904 178.283 176.300 0.132 0.000 0.984 54 D CA 1.137 55.202 54.000 0.108 0.000 0.826 54 D CB 0.130 40.971 40.800 0.068 0.000 0.973 54 D HN 0.443 nan 8.370 nan 0.000 0.460 55 E N -1.145 119.143 120.200 0.147 0.000 2.106 55 E HA -0.186 4.164 4.350 0.000 0.000 0.192 55 E C 1.902 178.629 176.600 0.210 0.000 0.984 55 E CA 0.695 57.181 56.400 0.143 0.000 0.806 55 E CB -0.199 29.566 29.700 0.109 0.000 0.750 55 E HN 0.539 nan 8.360 nan 0.000 0.458 56 H N 0.513 119.673 119.070 0.150 0.000 2.289 56 H HA -0.162 4.394 4.556 0.000 0.000 0.296 56 H C 2.142 177.617 175.328 0.244 0.000 1.091 56 H CA 1.433 57.595 56.048 0.190 0.000 1.274 56 H CB 0.068 29.981 29.762 0.252 0.000 1.364 56 H HN 0.192 nan 8.280 nan 0.000 0.490 57 A N 0.846 123.917 122.820 0.418 0.000 1.883 57 A HA -0.228 4.092 4.320 0.000 0.000 0.217 57 A C 2.054 179.805 177.584 0.278 0.000 1.186 57 A CA 1.948 54.197 52.037 0.353 0.000 0.624 57 A CB -0.538 18.481 19.000 0.031 0.000 0.822 57 A HN 0.575 nan 8.150 nan 0.000 0.444 58 D N -0.226 120.284 120.400 0.183 0.000 2.104 58 D HA -0.129 4.511 4.640 0.000 0.000 0.194 58 D C 2.066 178.444 176.300 0.130 0.000 0.994 58 D CA 1.601 55.679 54.000 0.131 0.000 0.830 58 D CB -0.655 40.203 40.800 0.096 0.000 0.959 58 D HN 0.221 nan 8.370 nan 0.000 0.452 59 V N 0.758 120.755 119.914 0.138 0.000 2.343 59 V HA -0.203 3.918 4.120 0.000 0.000 0.247 59 V C 2.685 178.835 176.094 0.095 0.000 1.051 59 V CA 0.986 63.343 62.300 0.095 0.000 1.036 59 V CB -0.402 31.462 31.823 0.069 0.000 0.654 59 V HN 0.051 nan 8.190 nan 0.000 0.451 60 V N -0.417 119.586 119.914 0.148 0.000 2.255 60 V HA -0.320 3.800 4.120 0.000 0.000 0.247 60 V C 2.539 178.696 176.094 0.105 0.000 1.051 60 V CA 2.112 64.470 62.300 0.097 0.000 1.018 60 V CB -0.632 31.236 31.823 0.075 0.000 0.641 60 V HN 0.415 nan 8.190 nan 0.000 0.445 61 M N -1.135 118.560 119.600 0.158 0.000 2.159 61 M HA -0.198 4.282 4.480 0.000 0.000 0.263 61 M C 2.143 178.488 176.300 0.074 0.000 1.063 61 M CA 1.873 57.244 55.300 0.118 0.000 1.110 61 M CB -1.214 31.456 32.600 0.117 0.000 1.374 61 M HN 0.405 nan 8.290 nan 0.000 0.411 62 M N -0.468 119.174 119.600 0.070 0.000 2.175 62 M HA -0.160 4.320 4.480 0.000 0.000 0.264 62 M C 1.836 178.160 176.300 0.040 0.000 1.063 62 M CA 1.513 56.843 55.300 0.050 0.000 1.119 62 M CB -0.171 32.458 32.600 0.049 0.000 1.377 62 M HN 0.208 nan 8.290 nan 0.000 0.415 63 T N 1.590 116.166 114.554 0.038 0.000 2.708 63 T HA -0.154 4.197 4.350 0.000 0.000 0.266 63 T C 1.657 176.368 174.700 0.018 0.000 1.037 63 T CA 1.357 63.471 62.100 0.023 0.000 1.146 63 T CB -0.321 68.552 68.868 0.009 0.000 0.865 63 T HN 0.240 nan 8.240 nan 0.000 0.435 64 L N 1.635 122.871 121.223 0.022 0.000 2.012 64 L HA -0.090 4.250 4.340 0.000 0.000 0.210 64 L C 2.259 179.142 176.870 0.022 0.000 1.073 64 L CA 1.795 56.646 54.840 0.019 0.000 0.748 64 L CB -1.059 41.019 42.059 0.033 0.000 0.891 64 L HN 0.221 nan 8.230 nan 0.000 0.431 65 D N -0.805 119.613 120.400 0.029 0.000 2.103 65 D HA -0.232 4.408 4.640 0.000 0.000 0.190 65 D C 2.280 178.593 176.300 0.021 0.000 0.997 65 D CA 1.688 55.703 54.000 0.026 0.000 0.833 65 D CB -0.201 40.617 40.800 0.030 0.000 0.961 65 D HN 0.338 nan 8.370 nan 0.000 0.447 66 L N -0.068 121.169 121.223 0.023 0.000 2.131 66 L HA -0.096 4.244 4.340 0.000 0.000 0.210 66 L C 2.604 179.486 176.870 0.020 0.000 1.092 66 L CA 1.095 55.949 54.840 0.022 0.000 0.759 66 L CB -0.445 41.630 42.059 0.027 0.000 0.903 66 L HN 0.082 nan 8.230 nan 0.000 0.435 67 A N -0.907 121.923 122.820 0.017 0.000 1.930 67 A HA -0.242 4.078 4.320 0.000 0.000 0.217 67 A C 1.198 178.786 177.584 0.006 0.000 1.175 67 A CA 1.298 53.342 52.037 0.011 0.000 0.627 67 A CB -0.342 18.659 19.000 0.002 0.000 0.815 67 A HN 0.512 nan 8.150 nan 0.000 0.443 68 D N -3.013 117.392 120.400 0.007 0.000 2.723 68 D HA -0.127 4.513 4.640 0.000 0.000 0.236 68 D C 0.926 177.226 176.300 0.000 0.000 1.138 68 D CA 1.889 55.893 54.000 0.006 0.000 0.676 68 D CB -1.586 39.219 40.800 0.007 0.000 1.069 68 D HN 1.447 nan 8.370 nan 0.000 0.430 69 G N -0.441 108.357 108.800 -0.004 0.000 2.184 69 G HA2 -0.442 3.518 3.960 0.000 0.000 0.264 69 G HA3 -0.442 3.518 3.960 0.000 0.000 0.264 69 G C 1.192 176.082 174.900 -0.018 0.000 0.975 69 G CA 0.724 45.817 45.100 -0.011 0.000 0.642 69 G HN 0.573 nan 8.290 nan 0.000 0.536 70 R N -0.638 119.853 120.500 -0.014 0.000 2.240 70 R HA 0.499 4.840 4.340 0.000 0.000 0.203 70 R C 0.926 177.210 176.300 -0.026 0.000 1.011 70 R CA 1.060 57.150 56.100 -0.017 0.000 1.007 70 R CB 0.530 30.825 30.300 -0.009 0.000 0.911 70 R HN 0.556 nan 8.270 nan 0.000 0.468 71 I N 0.916 121.467 120.570 -0.030 0.000 2.685 71 I HA 0.268 4.438 4.170 0.000 0.000 0.289 71 I C -2.766 173.318 176.117 -0.055 0.000 1.292 71 I CA -2.699 58.575 61.300 -0.044 0.000 1.050 71 I CB 2.380 40.363 38.000 -0.029 0.000 1.301 71 I HN -0.176 nan 8.210 nan 0.000 0.425 72 P HA 0.206 nan 4.420 nan 0.000 0.269 72 P C -1.239 176.015 177.300 -0.076 0.000 1.209 72 P CA -0.161 62.884 63.100 -0.093 0.000 0.776 72 P CB 0.811 32.414 31.700 -0.163 0.000 0.876 73 V N 4.386 124.268 119.914 -0.055 0.000 2.487 73 V HA 0.380 4.500 4.120 0.000 0.000 0.298 73 V C 0.228 176.301 176.094 -0.035 0.000 1.028 73 V CA -0.503 61.767 62.300 -0.050 0.000 0.860 73 V CB 1.505 33.301 31.823 -0.045 0.000 0.991 73 V HN 0.376 nan 8.190 nan 0.000 0.427 74 I N 3.864 124.414 120.570 -0.034 0.000 2.359 74 I HA 0.664 4.834 4.170 0.000 0.000 0.294 74 I C 0.562 176.621 176.117 -0.097 0.000 0.987 74 I CA -0.416 60.871 61.300 -0.022 0.000 1.225 74 I CB 1.750 39.767 38.000 0.027 0.000 1.366 74 I HN 0.679 nan 8.210 nan 0.000 0.466 75 A N 4.797 127.515 122.820 -0.170 0.000 2.301 75 A HA 0.632 4.952 4.320 0.000 0.000 0.298 75 A C 0.517 178.030 177.584 -0.118 0.000 1.185 75 A CA -0.445 51.424 52.037 -0.281 0.000 0.830 75 A CB 0.398 18.911 19.000 -0.811 0.000 1.112 75 A HN 0.863 nan 8.150 nan 0.000 0.508 76 G N 1.184 109.978 108.800 -0.009 0.000 2.313 76 G HA2 0.393 4.353 3.960 0.000 0.000 0.250 76 G HA3 0.393 4.353 3.960 0.000 0.000 0.250 76 G C 0.684 175.726 174.900 0.236 0.000 1.281 76 G CA 0.611 45.788 45.100 0.128 0.000 0.917 76 G HN 1.283 nan 8.290 nan 0.000 0.501 77 T N -0.367 114.312 114.554 0.209 0.000 3.209 77 T HA 0.354 4.704 4.350 0.000 0.000 0.295 77 T C 0.995 175.832 174.700 0.227 0.000 0.977 77 T CA 0.251 62.462 62.100 0.185 0.000 0.922 77 T CB 0.418 69.374 68.868 0.147 0.000 1.152 77 T HN 0.750 nan 8.240 nan 0.000 0.527 78 G N 0.873 109.860 108.800 0.312 0.000 2.442 78 G HA2 0.587 4.548 3.960 0.000 0.000 0.249 78 G HA3 0.587 4.548 3.960 0.000 0.000 0.249 78 G C -0.346 174.787 174.900 0.388 0.000 1.263 78 G CA -0.090 45.226 45.100 0.361 0.000 0.846 78 G HN 0.876 nan 8.290 nan 0.000 0.555 79 A N 1.879 124.908 122.820 0.348 0.000 2.547 79 A HA 0.545 4.865 4.320 0.000 0.000 0.297 79 A C 0.585 178.163 177.584 -0.010 0.000 1.056 79 A CA -0.615 51.594 52.037 0.287 0.000 0.688 79 A CB 1.299 20.451 19.000 0.254 0.000 1.282 79 A HN 0.744 nan 8.150 nan 0.000 0.400 80 N N 0.869 119.291 118.700 -0.464 0.000 2.521 80 N HA 0.173 4.913 4.740 0.000 0.000 0.188 80 N C 0.295 175.646 175.510 -0.265 0.000 1.146 80 N CA 0.910 53.574 53.050 -0.642 0.000 0.893 80 N CB 0.113 37.916 38.487 -1.140 0.000 0.975 80 N HN 0.891 nan 8.380 nan 0.000 0.451 81 A N -0.255 122.519 122.820 -0.077 0.000 2.287 81 A HA 0.526 4.846 4.320 0.000 0.000 0.317 81 A C 0.957 178.594 177.584 0.087 0.000 1.220 81 A CA -0.634 51.404 52.037 0.002 0.000 0.835 81 A CB 0.746 19.749 19.000 0.005 0.000 1.180 81 A HN 0.148 nan 8.150 nan 0.000 0.500 82 T N 2.193 116.813 114.554 0.110 0.000 2.720 82 T HA -0.170 4.180 4.350 0.000 0.000 0.268 82 T C 2.257 176.940 174.700 -0.028 0.000 1.037 82 T CA 2.155 64.274 62.100 0.031 0.000 1.144 82 T CB -0.219 68.658 68.868 0.015 0.000 0.864 82 T HN 0.913 nan 8.240 nan 0.000 0.444 83 A N 1.336 124.153 122.820 -0.005 0.000 1.940 83 A HA -0.159 4.161 4.320 0.000 0.000 0.219 83 A C 2.245 179.830 177.584 0.001 0.000 1.176 83 A CA 1.952 53.981 52.037 -0.014 0.000 0.631 83 A CB -0.574 18.420 19.000 -0.011 0.000 0.814 83 A HN 0.431 nan 8.150 nan 0.000 0.446 84 E N -0.072 120.149 120.200 0.035 0.000 2.072 84 E HA 0.013 4.363 4.350 0.000 0.000 0.191 84 E C 2.113 178.753 176.600 0.068 0.000 0.985 84 E CA 1.331 57.781 56.400 0.084 0.000 0.801 84 E CB -0.462 29.318 29.700 0.133 0.000 0.750 84 E HN 0.478 nan 8.360 nan 0.000 0.452 85 A N 0.503 123.355 122.820 0.054 0.000 1.883 85 A HA -0.178 4.142 4.320 0.000 0.000 0.217 85 A C 2.333 179.907 177.584 -0.016 0.000 1.186 85 A CA 1.594 53.647 52.037 0.026 0.000 0.624 85 A CB -0.753 18.224 19.000 -0.038 0.000 0.822 85 A HN 0.328 nan 8.150 nan 0.000 0.444 86 I N -0.168 120.381 120.570 -0.035 0.000 2.179 86 I HA -0.238 3.932 4.170 0.000 0.000 0.242 86 I C 2.947 179.045 176.117 -0.033 0.000 1.088 86 I CA 1.705 62.991 61.300 -0.023 0.000 1.357 86 I CB -0.219 37.765 38.000 -0.027 0.000 1.051 86 I HN 0.511 nan 8.210 nan 0.000 0.409 87 S N 0.984 116.657 115.700 -0.044 0.000 2.387 87 S HA -0.159 4.311 4.470 0.000 0.000 0.226 87 S C 2.069 176.598 174.600 -0.118 0.000 1.026 87 S CA 0.855 59.016 58.200 -0.064 0.000 0.972 87 S CB -0.406 62.772 63.200 -0.037 0.000 0.814 87 S HN 0.330 nan 8.310 nan 0.000 0.477 88 L N 2.214 123.349 121.223 -0.146 0.000 2.083 88 L HA 0.003 4.344 4.340 0.000 0.000 0.209 88 L C 2.417 179.185 176.870 -0.170 0.000 1.083 88 L CA 2.386 57.052 54.840 -0.290 0.000 0.752 88 L CB -1.499 40.284 42.059 -0.459 0.000 0.899 88 L HN 0.351 nan 8.230 nan 0.000 0.433 89 T N -0.652 113.890 114.554 -0.021 0.000 2.720 89 T HA -0.211 4.140 4.350 0.000 0.000 0.268 89 T C 1.803 176.517 174.700 0.023 0.000 1.037 89 T CA 1.518 63.672 62.100 0.089 0.000 1.144 89 T CB -0.251 68.661 68.868 0.075 0.000 0.864 89 T HN 0.372 nan 8.240 nan 0.000 0.444 90 Q N 0.773 120.538 119.800 -0.058 0.000 2.170 90 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 90 Q C 2.372 178.279 176.000 -0.154 0.000 0.976 90 Q CA 1.147 56.907 55.803 -0.071 0.000 0.858 90 Q CB -0.479 28.215 28.738 -0.073 0.000 0.907 90 Q HN 0.336 nan 8.270 nan 0.000 0.433 91 R N -0.235 120.072 120.500 -0.323 0.000 2.200 91 R HA -0.108 4.233 4.340 0.000 0.000 0.234 91 R C 0.866 176.793 176.300 -0.621 0.000 1.127 91 R CA 1.083 56.850 56.100 -0.556 0.000 0.989 91 R CB -0.124 29.650 30.300 -0.876 0.000 0.869 91 R HN 0.187 nan 8.270 nan 0.000 0.459 92 F N -0.811 119.118 119.950 -0.035 0.000 2.682 92 F HA 0.320 4.847 4.527 0.000 0.000 0.308 92 F C 0.056 175.854 175.800 -0.003 0.000 1.093 92 F CA -0.986 57.005 58.000 -0.015 0.000 1.244 92 F CB -0.262 38.730 39.000 -0.014 0.000 1.052 92 F HN -0.227 nan 8.300 nan 0.000 0.573 93 N N 1.754 120.520 118.700 0.109 0.000 2.294 93 N HA 0.141 4.881 4.740 0.000 0.000 0.263 93 N C 0.887 176.434 175.510 0.063 0.000 1.281 93 N CA 1.517 54.610 53.050 0.071 0.000 0.846 93 N CB -0.338 38.167 38.487 0.030 0.000 1.061 93 N HN 0.529 nan 8.380 nan 0.000 0.478 94 D N -0.919 119.519 120.400 0.064 0.000 3.012 94 D HA -0.246 4.395 4.640 0.000 0.000 0.222 94 D C 1.083 177.420 176.300 0.062 0.000 1.167 94 D CA 1.502 55.533 54.000 0.051 0.000 0.854 94 D CB -2.059 38.761 40.800 0.034 0.000 1.107 94 D HN 0.579 nan 8.370 nan 0.000 0.421 95 S N -2.779 112.978 115.700 0.094 0.000 2.461 95 S HA 0.404 4.874 4.470 0.000 0.000 0.228 95 S C 2.539 177.186 174.600 0.079 0.000 1.005 95 S CA 1.506 59.773 58.200 0.111 0.000 0.942 95 S CB 0.581 63.907 63.200 0.210 0.000 0.776 95 S HN 2.367 nan 8.310 nan 0.000 0.514 96 G N 1.754 110.593 108.800 0.064 0.000 2.259 96 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 96 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 96 G C 0.192 175.112 174.900 0.033 0.000 1.001 96 G CA -0.271 44.854 45.100 0.042 0.000 0.627 96 G HN 1.003 nan 8.290 nan 0.000 0.501 97 I N 0.607 121.200 120.570 0.039 0.000 2.872 97 I HA 0.416 4.586 4.170 0.000 0.000 0.291 97 I C 1.835 177.977 176.117 0.042 0.000 1.216 97 I CA 0.020 61.330 61.300 0.015 0.000 1.424 97 I CB 0.972 38.950 38.000 -0.036 0.000 1.351 97 I HN 0.423 nan 8.210 nan 0.000 0.592 98 V N 1.893 121.841 119.914 0.057 0.000 3.608 98 V HA 0.631 4.751 4.120 0.000 0.000 0.269 98 V C 0.831 177.078 176.094 0.254 0.000 1.245 98 V CA 0.739 63.114 62.300 0.126 0.000 1.138 98 V CB -1.176 30.676 31.823 0.047 0.000 0.841 98 V HN 1.267 nan 8.190 nan 0.000 0.451 99 G N -1.754 107.141 108.800 0.157 0.000 2.320 99 G HA2 0.441 4.401 3.960 0.000 0.000 0.296 99 G HA3 0.441 4.401 3.960 0.000 0.000 0.296 99 G C -1.669 173.232 174.900 0.002 0.000 1.306 99 G CA 0.072 45.215 45.100 0.073 0.000 0.836 99 G HN 0.291 nan 8.290 nan 0.000 0.517 100 C N -0.658 118.615 119.300 -0.046 0.000 2.626 100 C HA 0.784 5.244 4.460 0.000 0.000 0.310 100 C C -0.485 174.485 174.990 -0.032 0.000 1.191 100 C CA -0.602 58.396 59.018 -0.032 0.000 1.517 100 C CB 0.959 28.705 27.740 0.010 0.000 2.102 100 C HN 0.833 nan 8.230 nan 0.000 0.479 101 L N 2.533 123.760 121.223 0.007 0.000 2.294 101 L HA 0.652 4.992 4.340 0.000 0.000 0.283 101 L C 0.008 176.980 176.870 0.171 0.000 1.015 101 L CA 0.522 55.382 54.840 0.032 0.000 0.831 101 L CB 1.265 43.306 42.059 -0.029 0.000 1.217 101 L HN 0.793 nan 8.230 nan 0.000 0.420 102 T N 4.724 119.416 114.554 0.230 0.000 2.833 102 T HA 0.422 4.772 4.350 0.000 0.000 0.297 102 T C -0.834 174.178 174.700 0.520 0.000 1.015 102 T CA -0.341 61.984 62.100 0.375 0.000 0.963 102 T CB 0.847 69.948 68.868 0.387 0.000 0.955 102 T HN 0.434 nan 8.240 nan 0.000 0.449 103 V N 6.409 126.616 119.914 0.488 0.000 2.775 103 V HA 0.478 4.599 4.120 0.000 0.000 0.299 103 V C 0.994 177.348 176.094 0.434 0.000 1.062 103 V CA -0.140 62.358 62.300 0.330 0.000 1.063 103 V CB 1.245 33.098 31.823 0.049 0.000 0.994 103 V HN 1.121 nan 8.190 nan 0.000 0.483 104 T N 5.792 120.584 114.554 0.397 0.000 2.905 104 T HA 0.131 4.481 4.350 0.000 0.000 0.299 104 T C -2.475 172.207 174.700 -0.030 0.000 1.024 104 T CA -0.848 61.391 62.100 0.231 0.000 1.151 104 T CB 0.343 69.321 68.868 0.184 0.000 0.987 104 T HN 0.618 nan 8.240 nan 0.000 0.535 105 P HA 0.053 nan 4.420 nan 0.000 0.259 105 P C -0.595 176.573 177.300 -0.221 0.000 1.163 105 P CA 0.137 62.972 63.100 -0.442 0.000 0.760 105 P CB -0.198 31.150 31.700 -0.586 0.000 0.762 106 Y N 2.195 122.479 120.300 -0.027 0.000 2.352 106 Y HA 0.424 4.974 4.550 0.000 0.000 0.326 106 Y C 1.423 177.402 175.900 0.131 0.000 1.166 106 Y CA -1.131 56.988 58.100 0.032 0.000 1.182 106 Y CB 0.364 38.853 38.460 0.047 0.000 1.216 106 Y HN 0.568 nan 8.280 nan 0.000 0.474 107 Y N 1.383 121.742 120.300 0.098 0.000 2.738 107 Y HA -0.469 4.081 4.550 -0.000 0.000 0.480 107 Y C 1.455 177.348 175.900 -0.011 0.000 1.246 107 Y CA 2.331 60.467 58.100 0.060 0.000 2.651 107 Y CB -1.437 37.090 38.460 0.111 0.000 0.998 107 Y HN 0.785 nan 8.280 nan 0.000 0.546 108 N N 1.859 120.596 118.700 0.062 0.000 2.494 108 N HA -0.008 4.732 4.740 0.000 0.000 0.182 108 N C 0.036 175.496 175.510 -0.083 0.000 1.076 108 N CA 1.300 54.344 53.050 -0.011 0.000 0.908 108 N CB -0.399 38.099 38.487 0.019 0.000 0.967 108 N HN 0.630 nan 8.380 nan 0.000 0.449 109 R N 0.022 120.467 120.500 -0.091 0.000 3.209 109 R HA -0.089 4.251 4.340 0.000 0.000 0.252 109 R C -2.085 174.176 176.300 -0.066 0.000 0.958 109 R CA 0.396 56.448 56.100 -0.080 0.000 0.651 109 R CB -2.113 28.131 30.300 -0.093 0.000 1.142 109 R HN 0.487 nan 8.270 nan 0.000 0.441 110 P HA 0.081 nan 4.420 nan 0.000 0.274 110 P C 0.309 177.591 177.300 -0.029 0.000 1.256 110 P CA -0.396 62.668 63.100 -0.059 0.000 0.795 110 P CB 0.728 32.372 31.700 -0.094 0.000 1.038 111 S N 0.335 116.029 115.700 -0.011 0.000 2.617 111 S HA 0.029 4.499 4.470 0.000 0.000 0.259 111 S C 1.370 175.989 174.600 0.033 0.000 1.301 111 S CA -0.433 57.772 58.200 0.008 0.000 0.984 111 S CB 0.254 63.461 63.200 0.011 0.000 0.954 111 S HN 0.397 nan 8.310 nan 0.000 0.572 112 Q N 0.398 120.224 119.800 0.043 0.000 2.084 112 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 112 Q C 2.050 178.118 176.000 0.114 0.000 0.978 112 Q CA 1.924 57.771 55.803 0.074 0.000 0.844 112 Q CB -0.749 28.019 28.738 0.050 0.000 0.898 112 Q HN 0.925 nan 8.270 nan 0.000 0.426 113 E N 0.310 120.561 120.200 0.085 0.000 2.110 113 E HA -0.116 4.234 4.350 0.000 0.000 0.193 113 E C 1.936 178.630 176.600 0.156 0.000 0.988 113 E CA 1.499 57.972 56.400 0.121 0.000 0.804 113 E CB -0.687 29.053 29.700 0.066 0.000 0.745 113 E HN 0.380 nan 8.360 nan 0.000 0.458 114 G N 0.592 109.445 108.800 0.088 0.000 2.418 114 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 114 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 114 G C 1.611 176.540 174.900 0.048 0.000 1.158 114 G CA 0.917 46.048 45.100 0.051 0.000 0.771 114 G HN 0.311 nan 8.290 nan 0.000 0.545 115 L N -0.964 120.301 121.223 0.070 0.000 2.046 115 L HA -0.091 4.249 4.340 0.000 0.000 0.208 115 L C 2.581 179.609 176.870 0.262 0.000 1.077 115 L CA 1.317 56.215 54.840 0.097 0.000 0.747 115 L CB -0.566 41.620 42.059 0.213 0.000 0.896 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 Y N 0.943 121.348 120.300 0.175 0.000 2.097 116 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 116 Y C 2.806 178.791 175.900 0.142 0.000 1.152 116 Y CA 1.703 59.909 58.100 0.177 0.000 1.136 116 Y CB -0.169 38.352 38.460 0.102 0.000 0.975 116 Y HN 0.157 nan 8.280 nan 0.000 0.498 117 Q N -0.860 118.960 119.800 0.033 0.000 2.119 117 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 117 Q C 2.201 178.154 176.000 -0.079 0.000 0.972 117 Q CA 1.942 57.708 55.803 -0.062 0.000 0.847 117 Q CB -0.896 27.872 28.738 0.050 0.000 0.903 117 Q HN 0.721 nan 8.270 nan 0.000 0.433 118 H N 0.009 118.975 119.070 -0.174 0.000 2.265 118 H HA -0.159 4.397 4.556 0.000 0.000 0.295 118 H C 1.568 176.740 175.328 -0.260 0.000 1.084 118 H CA 2.096 57.970 56.048 -0.289 0.000 1.261 118 H CB -0.249 29.201 29.762 -0.519 0.000 1.360 118 H HN 0.125 nan 8.280 nan 0.000 0.487 119 F N 0.578 120.513 119.950 -0.025 0.000 2.234 119 F HA 0.007 4.534 4.527 0.000 0.000 0.299 119 F C 2.581 178.278 175.800 -0.171 0.000 1.087 119 F CA 1.383 59.330 58.000 -0.088 0.000 1.340 119 F CB -0.458 38.562 39.000 0.033 0.000 1.031 119 F HN 0.205 nan 8.300 nan 0.000 0.500 120 K N 0.677 121.013 120.400 -0.107 0.000 2.025 120 K HA -0.098 4.222 4.320 0.000 0.000 0.207 120 K C 2.295 178.801 176.600 -0.156 0.000 1.049 120 K CA 1.345 57.502 56.287 -0.217 0.000 0.933 120 K CB -0.407 31.800 32.500 -0.488 0.000 0.714 120 K HN 0.086 nan 8.250 nan 0.000 0.438 121 A N 1.135 123.870 122.820 -0.141 0.000 1.883 121 A HA -0.167 4.154 4.320 0.000 0.000 0.217 121 A C 2.163 179.717 177.584 -0.051 0.000 1.186 121 A CA 1.905 53.894 52.037 -0.079 0.000 0.624 121 A CB -0.754 18.219 19.000 -0.044 0.000 0.822 121 A HN 0.397 nan 8.150 nan 0.000 0.444 122 I N -0.267 120.247 120.570 -0.092 0.000 2.142 122 I HA -0.275 3.895 4.170 0.000 0.000 0.240 122 I C 2.967 179.070 176.117 -0.024 0.000 1.078 122 I CA 1.179 62.450 61.300 -0.048 0.000 1.343 122 I CB -0.370 37.586 38.000 -0.073 0.000 1.046 122 I HN 0.337 nan 8.210 nan 0.000 0.405 123 A N 0.350 123.151 122.820 -0.033 0.000 1.940 123 A HA -0.276 4.044 4.320 0.000 0.000 0.219 123 A C 2.209 179.730 177.584 -0.105 0.000 1.176 123 A CA 2.101 54.112 52.037 -0.043 0.000 0.631 123 A CB -0.596 18.387 19.000 -0.029 0.000 0.814 123 A HN 0.466 nan 8.150 nan 0.000 0.446 124 E N 0.241 120.316 120.200 -0.207 0.000 2.110 124 E HA -0.203 4.147 4.350 0.000 0.000 0.193 124 E C 0.943 177.277 176.600 -0.444 0.000 0.988 124 E CA 1.697 57.867 56.400 -0.383 0.000 0.804 124 E CB -0.460 28.879 29.700 -0.601 0.000 0.745 124 E HN 0.795 nan 8.360 nan 0.000 0.458 125 H N -1.069 117.988 119.070 -0.022 0.000 2.524 125 H HA 0.352 4.908 4.556 0.000 0.000 0.299 125 H C -0.656 174.666 175.328 -0.011 0.000 1.074 125 H CA 0.356 56.393 56.048 -0.019 0.000 1.115 125 H CB 0.554 30.299 29.762 -0.028 0.000 1.522 125 H HN -0.050 nan 8.280 nan 0.000 0.543 126 T N -1.201 113.376 114.554 0.039 0.000 2.853 126 T HA 0.074 4.424 4.350 0.000 0.000 0.311 126 T C -0.225 174.483 174.700 0.014 0.000 1.307 126 T CA -0.714 61.408 62.100 0.038 0.000 1.019 126 T CB 1.479 70.373 68.868 0.044 0.000 1.264 126 T HN 0.082 nan 8.240 nan 0.000 0.497 127 D N 1.491 121.904 120.400 0.021 0.000 2.367 127 D HA 0.205 4.845 4.640 0.000 0.000 0.207 127 D C 0.758 177.067 176.300 0.016 0.000 1.034 127 D CA 0.238 54.247 54.000 0.014 0.000 0.861 127 D CB 0.219 41.031 40.800 0.020 0.000 0.943 127 D HN 0.419 nan 8.370 nan 0.000 0.515 128 L N 2.198 123.435 121.223 0.024 0.000 2.485 128 L HA 0.105 4.445 4.340 0.000 0.000 0.275 128 L C -2.047 174.815 176.870 -0.013 0.000 1.207 128 L CA -1.325 53.529 54.840 0.023 0.000 0.855 128 L CB 0.027 42.111 42.059 0.040 0.000 1.114 128 L HN -0.263 nan 8.230 nan 0.000 0.485 129 P HA -0.014 nan 4.420 nan 0.000 0.265 129 P C -1.197 175.995 177.300 -0.181 0.000 1.193 129 P CA 0.024 63.036 63.100 -0.147 0.000 0.765 129 P CB 0.447 31.992 31.700 -0.258 0.000 0.823 130 Q N 2.715 122.403 119.800 -0.187 0.000 2.331 130 Q HA 0.446 4.786 4.340 0.000 0.000 0.267 130 Q C -0.317 175.542 176.000 -0.235 0.000 1.006 130 Q CA -0.454 55.259 55.803 -0.150 0.000 0.818 130 Q CB 1.771 30.474 28.738 -0.059 0.000 1.276 130 Q HN 0.452 nan 8.270 nan 0.000 0.450 131 I N 3.381 123.815 120.570 -0.227 0.000 2.312 131 I HA 0.229 4.399 4.170 0.000 0.000 0.290 131 I C 0.230 176.265 176.117 -0.137 0.000 1.008 131 I CA -0.488 60.670 61.300 -0.236 0.000 1.226 131 I CB 0.778 38.633 38.000 -0.242 0.000 1.371 131 I HN 0.313 nan 8.210 nan 0.000 0.468 132 L N 6.156 127.271 121.223 -0.180 0.000 2.461 132 L HA 0.106 4.447 4.340 0.000 0.000 0.272 132 L C -0.659 176.222 176.870 0.019 0.000 1.197 132 L CA 0.083 54.783 54.840 -0.232 0.000 0.836 132 L CB 0.122 41.986 42.059 -0.325 0.000 1.105 132 L HN 0.484 nan 8.230 nan 0.000 0.477 133 Y N 3.040 123.303 120.300 -0.062 0.000 2.327 133 Y HA 0.374 4.925 4.550 0.001 0.000 0.325 133 Y C -0.902 175.053 175.900 0.092 0.000 0.999 133 Y CA -1.891 56.230 58.100 0.035 0.000 1.195 133 Y CB 1.335 39.839 38.460 0.074 0.000 1.132 133 Y HN 0.548 nan 8.280 nan 0.000 0.455 134 N N 4.280 123.151 118.700 0.285 0.000 2.446 134 N HA 0.530 5.270 4.740 0.000 0.000 0.265 134 N C -1.858 173.695 175.510 0.073 0.000 0.975 134 N CA -0.237 52.880 53.050 0.112 0.000 0.928 134 N CB 1.551 40.115 38.487 0.128 0.000 1.160 134 N HN 0.425 nan 8.380 nan 0.000 0.495 135 V N 6.872 126.751 119.914 -0.059 0.000 2.811 135 V HA 0.373 4.494 4.120 0.000 0.000 0.266 135 V C -2.113 173.961 176.094 -0.034 0.000 0.872 135 V CA -1.357 60.920 62.300 -0.038 0.000 0.992 135 V CB 1.474 33.245 31.823 -0.086 0.000 1.016 135 V HN 0.607 nan 8.190 nan 0.000 0.496 136 P HA -0.150 nan 4.420 nan 0.000 0.218 136 P C 1.794 179.096 177.300 0.004 0.000 1.146 136 P CA 2.178 65.281 63.100 0.005 0.000 0.813 136 P CB 0.206 31.914 31.700 0.013 0.000 0.778 137 S N -1.038 114.663 115.700 0.002 0.000 2.423 137 S HA -0.079 4.391 4.470 0.000 0.000 0.231 137 S C 1.878 176.485 174.600 0.011 0.000 1.014 137 S CA 0.755 58.958 58.200 0.004 0.000 0.965 137 S CB -0.664 62.535 63.200 -0.001 0.000 0.785 137 S HN 0.177 nan 8.310 nan 0.000 0.495 138 R N 0.801 121.305 120.500 0.006 0.000 2.156 138 R HA 0.092 4.432 4.340 0.000 0.000 0.207 138 R C 2.419 178.740 176.300 0.036 0.000 1.040 138 R CA 1.440 57.547 56.100 0.012 0.000 1.013 138 R CB -0.358 29.934 30.300 -0.012 0.000 0.931 138 R HN 0.713 nan 8.270 nan 0.000 0.465 139 T N -3.822 110.754 114.554 0.036 0.000 3.015 139 T HA 0.200 4.551 4.350 0.000 0.000 0.250 139 T C 1.467 176.205 174.700 0.062 0.000 1.057 139 T CA 0.580 62.732 62.100 0.088 0.000 1.066 139 T CB 0.877 69.781 68.868 0.061 0.000 0.959 139 T HN 0.330 nan 8.240 nan 0.000 0.488 140 G N 1.037 109.851 108.800 0.023 0.000 2.159 140 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 140 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 140 G C 0.344 175.235 174.900 -0.013 0.000 0.977 140 G CA 0.338 45.434 45.100 -0.007 0.000 0.652 140 G HN 1.549 nan 8.290 nan 0.000 0.531 141 C N -1.288 118.012 119.300 0.000 0.000 3.241 141 C HA 0.841 5.301 4.460 0.000 0.000 0.312 141 C C -1.270 173.732 174.990 0.020 0.000 1.350 141 C CA -0.564 58.455 59.018 0.002 0.000 1.415 141 C CB 2.254 29.990 27.740 -0.007 0.000 1.770 141 C HN 0.442 nan 8.230 nan 0.000 0.466 142 D N 2.004 122.422 120.400 0.029 0.000 2.473 142 D HA 0.373 5.013 4.640 0.000 0.000 0.253 142 D C -0.945 175.393 176.300 0.062 0.000 1.233 142 D CA -0.174 53.852 54.000 0.043 0.000 0.908 142 D CB 1.478 42.296 40.800 0.030 0.000 1.170 142 D HN 0.737 nan 8.370 nan 0.000 0.558 143 L N 5.148 126.426 121.223 0.091 0.000 2.600 143 L HA 0.267 4.607 4.340 0.000 0.000 0.278 143 L C -0.784 176.136 176.870 0.084 0.000 1.139 143 L CA 0.257 55.166 54.840 0.115 0.000 0.933 143 L CB -0.308 41.842 42.059 0.151 0.000 1.266 143 L HN 0.395 nan 8.230 nan 0.000 0.471 144 L N 7.606 128.870 121.223 0.067 0.000 2.418 144 L HA 0.299 4.639 4.340 0.000 0.000 0.265 144 L C -1.065 175.826 176.870 0.035 0.000 1.143 144 L CA -1.658 53.209 54.840 0.044 0.000 0.809 144 L CB 0.302 42.378 42.059 0.029 0.000 1.124 144 L HN 0.424 nan 8.230 nan 0.000 0.456 145 P HA -0.242 nan 4.420 nan 0.000 0.216 145 P C 1.310 178.598 177.300 -0.020 0.000 1.154 145 P CA 1.227 64.327 63.100 -0.001 0.000 0.865 145 P CB 0.212 31.906 31.700 -0.010 0.000 0.789 146 E N -0.887 119.303 120.200 -0.017 0.000 2.097 146 E HA -0.191 4.159 4.350 0.000 0.000 0.196 146 E C 1.413 177.999 176.600 -0.023 0.000 1.000 146 E CA 2.122 58.505 56.400 -0.029 0.000 0.804 146 E CB -0.502 29.183 29.700 -0.025 0.000 0.740 146 E HN 0.175 nan 8.360 nan 0.000 0.454 147 T N 0.111 114.671 114.554 0.011 0.000 2.942 147 T HA -0.059 4.291 4.350 0.000 0.000 0.265 147 T C 1.943 176.682 174.700 0.066 0.000 1.062 147 T CA 0.956 63.089 62.100 0.055 0.000 1.139 147 T CB -0.087 68.847 68.868 0.111 0.000 0.883 147 T HN 0.027 nan 8.240 nan 0.000 0.468 148 V N 1.929 121.859 119.914 0.026 0.000 2.287 148 V HA -0.147 3.973 4.120 0.000 0.000 0.248 148 V C 2.933 178.947 176.094 -0.133 0.000 1.053 148 V CA 2.049 64.335 62.300 -0.023 0.000 1.027 148 V CB -1.530 30.282 31.823 -0.018 0.000 0.646 148 V HN 0.584 nan 8.190 nan 0.000 0.447 149 G N 0.065 108.782 108.800 -0.137 0.000 2.513 149 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 149 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 149 G C 1.714 176.554 174.900 -0.100 0.000 1.160 149 G CA 1.116 46.120 45.100 -0.160 0.000 0.767 149 G HN 0.482 nan 8.290 nan 0.000 0.571 150 R N -0.204 120.273 120.500 -0.039 0.000 2.073 150 R HA 0.051 4.392 4.340 0.000 0.000 0.234 150 R C 2.667 179.062 176.300 0.158 0.000 1.134 150 R CA 1.107 57.218 56.100 0.017 0.000 0.952 150 R CB -0.559 29.693 30.300 -0.080 0.000 0.850 150 R HN 0.336 nan 8.270 nan 0.000 0.433 151 L N 0.344 121.679 121.223 0.185 0.000 2.141 151 L HA -0.078 4.262 4.340 0.000 0.000 0.209 151 L C 2.575 179.492 176.870 0.080 0.000 1.094 151 L CA 0.853 55.800 54.840 0.178 0.000 0.763 151 L CB -0.458 41.693 42.059 0.152 0.000 0.908 151 L HN 0.242 nan 8.230 nan 0.000 0.437 152 A N 0.068 122.859 122.820 -0.049 0.000 2.125 152 A HA -0.195 4.125 4.320 0.000 0.000 0.219 152 A C 2.200 179.781 177.584 -0.005 0.000 1.156 152 A CA 1.374 53.346 52.037 -0.109 0.000 0.671 152 A CB -0.318 18.293 19.000 -0.648 0.000 0.794 152 A HN 0.365 nan 8.150 nan 0.000 0.459 153 K N -0.393 120.011 120.400 0.008 0.000 2.296 153 K HA 0.093 4.413 4.320 0.000 0.000 0.200 153 K C 0.108 176.737 176.600 0.047 0.000 1.048 153 K CA 0.175 56.478 56.287 0.028 0.000 0.966 153 K CB -0.074 32.443 32.500 0.028 0.000 0.754 153 K HN 0.290 nan 8.250 nan 0.000 0.466 154 V N 2.159 122.109 119.914 0.061 0.000 2.585 154 V HA -0.122 3.998 4.120 0.000 0.000 0.296 154 V C 1.550 177.667 176.094 0.039 0.000 1.035 154 V CA 0.231 62.556 62.300 0.042 0.000 1.084 154 V CB 1.247 33.087 31.823 0.029 0.000 0.953 154 V HN 0.138 nan 8.190 nan 0.000 0.483 155 K N 4.255 124.668 120.400 0.021 0.000 2.044 155 K HA -0.157 4.163 4.320 0.000 0.000 0.210 155 K C 1.400 178.008 176.600 0.013 0.000 1.049 155 K CA 2.081 58.379 56.287 0.018 0.000 0.927 155 K CB -0.447 32.057 32.500 0.006 0.000 0.713 155 K HN 1.032 nan 8.250 nan 0.000 0.443 156 N N 0.026 118.724 118.700 -0.002 0.000 2.251 156 N HA 0.108 4.848 4.740 0.000 0.000 0.217 156 N C -0.117 175.368 175.510 -0.041 0.000 1.124 156 N CA -0.054 52.980 53.050 -0.026 0.000 0.843 156 N CB -0.258 38.212 38.487 -0.028 0.000 1.024 156 N HN 0.385 nan 8.380 nan 0.000 0.501 157 I N 1.787 122.358 120.570 0.002 0.000 2.287 157 I HA 0.189 4.359 4.170 0.000 0.000 0.290 157 I C 0.963 177.116 176.117 0.060 0.000 1.069 157 I CA -0.628 60.682 61.300 0.017 0.000 1.237 157 I CB 0.732 38.777 38.000 0.075 0.000 1.418 157 I HN 0.044 nan 8.210 nan 0.000 0.481 158 I N 2.248 122.710 120.570 -0.180 0.000 4.057 158 I HA 0.623 4.793 4.170 0.000 0.000 0.334 158 I C 0.712 176.269 176.117 -0.933 0.000 1.308 158 I CA -0.040 61.051 61.300 -0.349 0.000 1.125 158 I CB 0.479 38.265 38.000 -0.357 0.000 1.034 158 I HN 0.470 nan 8.210 nan 0.000 0.401 159 G N 0.568 108.671 108.800 -1.162 0.000 2.430 159 G HA2 0.600 4.561 3.960 0.000 0.000 0.300 159 G HA3 0.600 4.561 3.960 0.000 0.000 0.300 159 G C -1.961 172.540 174.900 -0.665 0.000 1.330 159 G CA -0.303 43.964 45.100 -1.388 0.000 0.813 159 G HN 0.175 nan 8.290 nan 0.000 0.487 163 A N 2.193 125.085 122.820 0.120 0.000 2.500 163 A HA 0.105 4.426 4.320 0.000 0.000 0.267 163 A C 1.525 179.138 177.584 0.049 0.000 1.290 163 A CA 0.776 52.859 52.037 0.077 0.000 0.928 163 A CB -0.257 18.860 19.000 0.194 0.000 1.066 163 A HN 0.475 nan 8.150 nan 0.000 0.516 164 T N -3.730 110.865 114.554 0.068 0.000 2.962 164 T HA 0.190 4.540 4.350 0.000 0.000 0.270 164 T C 1.737 176.453 174.700 0.026 0.000 1.088 164 T CA 1.300 63.427 62.100 0.046 0.000 1.127 164 T CB -0.485 68.418 68.868 0.059 0.000 0.883 164 T HN 1.568 nan 8.240 nan 0.000 0.493 165 G N 1.697 110.518 108.800 0.035 0.000 2.186 165 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 165 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 165 G C 0.096 175.022 174.900 0.044 0.000 0.982 165 G CA 0.273 45.389 45.100 0.028 0.000 0.670 165 G HN 0.809 nan 8.290 nan 0.000 0.533 166 N N 0.479 119.212 118.700 0.056 0.000 2.415 166 N HA 0.433 5.174 4.740 0.000 0.000 0.246 166 N C 1.539 177.079 175.510 0.049 0.000 1.078 166 N CA -0.405 52.669 53.050 0.041 0.000 0.942 166 N CB 0.440 38.946 38.487 0.031 0.000 1.140 166 N HN 0.212 nan 8.380 nan 0.000 0.501 167 L N 1.924 123.162 121.223 0.024 0.000 2.395 167 L HA -0.059 4.282 4.340 0.000 0.000 0.218 167 L C 2.160 178.986 176.870 -0.074 0.000 1.130 167 L CA 0.923 55.753 54.840 -0.017 0.000 0.826 167 L CB -0.474 41.570 42.059 -0.025 0.000 0.941 167 L HN 0.599 nan 8.230 nan 0.000 0.451 168 T N -3.211 111.315 114.554 -0.046 0.000 2.977 168 T HA -0.150 4.200 4.350 0.000 0.000 0.271 168 T C 1.958 176.620 174.700 -0.063 0.000 1.105 168 T CA 0.552 62.618 62.100 -0.056 0.000 1.116 168 T CB -0.215 68.632 68.868 -0.035 0.000 0.878 168 T HN 0.190 nan 8.240 nan 0.000 0.509 169 R N 0.791 121.264 120.500 -0.045 0.000 2.189 169 R HA 0.127 4.467 4.340 0.000 0.000 0.218 169 R C 2.407 178.660 176.300 -0.080 0.000 1.074 169 R CA 0.545 56.629 56.100 -0.027 0.000 0.991 169 R CB -1.080 29.243 30.300 0.039 0.000 0.883 169 R HN 0.429 nan 8.270 nan 0.000 0.457 170 V N 1.935 121.726 119.914 -0.205 0.000 2.261 170 V HA -0.237 3.883 4.120 0.000 0.000 0.246 170 V C 1.918 177.901 176.094 -0.185 0.000 1.047 170 V CA 1.829 63.923 62.300 -0.344 0.000 1.015 170 V CB -0.399 31.047 31.823 -0.629 0.000 0.642 170 V HN 0.330 nan 8.190 nan 0.000 0.446 171 N N -0.619 117.992 118.700 -0.149 0.000 2.415 171 N HA -0.065 4.675 4.740 0.000 0.000 0.176 171 N C 1.924 177.394 175.510 -0.066 0.000 1.042 171 N CA 0.615 53.605 53.050 -0.100 0.000 0.902 171 N CB -0.011 38.419 38.487 -0.095 0.000 0.986 171 N HN 0.598 nan 8.380 nan 0.000 0.447 172 Q N 0.722 120.485 119.800 -0.061 0.000 2.096 172 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 172 Q C 1.994 177.969 176.000 -0.042 0.000 0.982 172 Q CA 1.100 56.877 55.803 -0.044 0.000 0.850 172 Q CB -0.003 28.715 28.738 -0.033 0.000 0.901 172 Q HN 0.379 nan 8.270 nan 0.000 0.422 173 I N 0.577 121.126 120.570 -0.035 0.000 2.233 173 I HA -0.253 3.917 4.170 0.000 0.000 0.243 173 I C 2.528 178.619 176.117 -0.043 0.000 1.093 173 I CA 1.030 62.312 61.300 -0.030 0.000 1.380 173 I CB -0.209 37.809 38.000 0.030 0.000 1.067 173 I HN 0.142 nan 8.210 nan 0.000 0.413 174 K N 1.020 121.407 120.400 -0.022 0.000 2.057 174 K HA -0.221 4.099 4.320 0.000 0.000 0.207 174 K C 1.982 178.570 176.600 -0.020 0.000 1.049 174 K CA 1.452 57.739 56.287 -0.000 0.000 0.931 174 K CB -0.006 32.490 32.500 -0.006 0.000 0.714 174 K HN 0.081 nan 8.250 nan 0.000 0.440 175 E N 0.560 120.739 120.200 -0.034 0.000 2.233 175 E HA -0.191 4.159 4.350 0.000 0.000 0.199 175 E C 1.599 178.171 176.600 -0.046 0.000 1.004 175 E CA 0.886 57.265 56.400 -0.035 0.000 0.819 175 E CB -0.043 29.635 29.700 -0.037 0.000 0.738 175 E HN 0.261 nan 8.360 nan 0.000 0.478 176 L N -0.540 120.642 121.223 -0.068 0.000 2.607 176 L HA 0.087 4.427 4.340 0.000 0.000 0.228 176 L C 0.569 177.361 176.870 -0.130 0.000 1.123 176 L CA 0.060 54.846 54.840 -0.090 0.000 0.890 176 L CB 0.306 42.308 42.059 -0.096 0.000 1.103 176 L HN -0.139 nan 8.230 nan 0.000 0.468 177 V N -4.619 115.214 119.914 -0.136 0.000 3.130 177 V HA 0.776 4.896 4.120 0.000 0.000 0.310 177 V C 0.116 176.169 176.094 -0.068 0.000 1.158 177 V CA -0.685 61.497 62.300 -0.197 0.000 1.029 177 V CB 1.424 32.973 31.823 -0.457 0.000 1.057 177 V HN 0.106 nan 8.190 nan 0.000 0.436 178 S N -0.016 115.668 115.700 -0.027 0.000 2.624 178 S HA 0.256 4.726 4.470 0.000 0.000 0.263 178 S C 0.476 175.131 174.600 0.092 0.000 1.287 178 S CA 0.256 58.478 58.200 0.036 0.000 0.990 178 S CB 0.926 64.152 63.200 0.043 0.000 0.950 178 S HN 0.816 nan 8.310 nan 0.000 0.561 179 D N 0.706 121.153 120.400 0.078 0.000 2.269 179 D HA -0.064 4.576 4.640 0.000 0.000 0.208 179 D C 1.453 177.803 176.300 0.084 0.000 0.963 179 D CA 1.105 55.162 54.000 0.095 0.000 0.864 179 D CB -0.313 40.530 40.800 0.071 0.000 0.936 179 D HN 0.833 nan 8.370 nan 0.000 0.505 180 D N -0.144 120.299 120.400 0.071 0.000 2.312 180 D HA -0.172 4.468 4.640 0.000 0.000 0.211 180 D C 0.687 177.014 176.300 0.046 0.000 0.964 180 D CA -0.239 53.782 54.000 0.034 0.000 0.877 180 D CB -0.710 40.111 40.800 0.036 0.000 0.924 180 D HN 0.100 nan 8.370 nan 0.000 0.515 181 F N 1.877 121.803 119.950 -0.039 0.000 2.543 181 F HA 0.145 4.672 4.527 0.000 0.000 0.375 181 F C 0.074 175.850 175.800 -0.040 0.000 1.075 181 F CA -0.410 57.570 58.000 -0.034 0.000 1.225 181 F CB 0.767 39.767 39.000 -0.001 0.000 1.099 181 F HN -0.317 nan 8.300 nan 0.000 0.561 182 V N 7.946 127.608 119.914 -0.419 0.000 2.461 182 V HA 0.187 4.307 4.120 0.000 0.000 0.275 182 V C 0.035 176.125 176.094 -0.007 0.000 1.047 182 V CA -0.608 61.546 62.300 -0.245 0.000 0.955 182 V CB 1.147 32.822 31.823 -0.246 0.000 0.988 182 V HN 0.523 nan 8.190 nan 0.000 0.471 183 L N 6.896 128.396 121.223 0.461 0.000 2.318 183 L HA 0.567 4.907 4.340 0.000 0.000 0.277 183 L C -0.702 176.455 176.870 0.478 0.000 1.008 183 L CA -0.125 54.992 54.840 0.461 0.000 0.846 183 L CB 1.071 43.382 42.059 0.420 0.000 1.220 183 L HN 0.440 nan 8.230 nan 0.000 0.423 184 L N 1.956 123.303 121.223 0.207 0.000 2.346 184 L HA 0.479 4.819 4.340 0.000 0.000 0.276 184 L C 0.399 176.913 176.870 -0.592 0.000 1.006 184 L CA -0.385 54.398 54.840 -0.096 0.000 0.817 184 L CB 2.078 44.085 42.059 -0.085 0.000 1.272 184 L HN 0.476 nan 8.230 nan 0.000 0.421 185 S N 0.991 116.076 115.700 -1.025 0.000 2.565 185 S HA 0.380 4.851 4.470 0.000 0.000 0.276 185 S C 0.845 175.140 174.600 -0.509 0.000 1.326 185 S CA -0.032 57.456 58.200 -1.186 0.000 1.045 185 S CB 1.008 63.617 63.200 -0.985 0.000 0.918 185 S HN 0.809 nan 8.310 nan 0.000 0.505 186 G N 2.365 110.952 108.800 -0.354 0.000 3.575 186 G HA2 0.230 4.190 3.960 0.000 0.000 0.273 186 G HA3 0.230 4.190 3.960 0.000 0.000 0.273 186 G C -0.523 174.295 174.900 -0.136 0.000 1.053 186 G CA -0.314 44.675 45.100 -0.185 0.000 0.803 186 G HN 0.686 nan 8.290 nan 0.000 0.528 187 D N -0.273 120.014 120.400 -0.189 0.000 2.421 187 D HA 0.226 4.866 4.640 0.000 0.000 0.254 187 D C 0.728 176.908 176.300 -0.200 0.000 1.238 187 D CA -0.545 53.346 54.000 -0.182 0.000 0.919 187 D CB 1.054 41.769 40.800 -0.142 0.000 1.152 187 D HN -0.147 nan 8.370 nan 0.000 0.552 188 D N 2.563 122.855 120.400 -0.180 0.000 2.126 188 D HA -0.237 4.403 4.640 0.000 0.000 0.190 188 D C 1.779 177.772 176.300 -0.513 0.000 1.001 188 D CA 1.519 55.345 54.000 -0.290 0.000 0.841 188 D CB 0.130 40.900 40.800 -0.051 0.000 0.949 188 D HN 0.568 nan 8.370 nan 0.000 0.446 189 A N 0.646 123.313 122.820 -0.255 0.000 2.024 189 A HA -0.151 4.169 4.320 0.000 0.000 0.220 189 A C 2.070 179.597 177.584 -0.096 0.000 1.164 189 A CA 2.123 54.089 52.037 -0.118 0.000 0.643 189 A CB -0.195 18.809 19.000 0.007 0.000 0.806 189 A HN 0.324 nan 8.150 nan 0.000 0.451 190 S N -1.925 113.715 115.700 -0.099 0.000 2.602 190 S HA 0.593 5.063 4.470 0.000 0.000 0.240 190 S C 1.385 175.986 174.600 0.002 0.000 0.992 190 S CA 0.477 58.661 58.200 -0.026 0.000 0.971 190 S CB 0.320 63.525 63.200 0.007 0.000 0.855 190 S HN 0.680 nan 8.310 nan 0.000 0.481 191 A N 1.969 124.741 122.820 -0.079 0.000 1.897 191 A HA 0.154 4.474 4.320 0.000 0.000 0.215 191 A C 2.017 179.632 177.584 0.051 0.000 1.181 191 A CA 1.132 53.132 52.037 -0.061 0.000 0.620 191 A CB -0.699 18.203 19.000 -0.164 0.000 0.821 191 A HN 0.499 nan 8.150 nan 0.000 0.443 192 L N 0.380 121.629 121.223 0.043 0.000 2.046 192 L HA -0.174 4.166 4.340 0.000 0.000 0.208 192 L C 1.592 178.505 176.870 0.070 0.000 1.077 192 L CA 2.449 57.347 54.840 0.096 0.000 0.747 192 L CB -0.832 41.295 42.059 0.114 0.000 0.896 192 L HN 0.342 nan 8.230 nan 0.000 0.432 193 D N -1.006 119.420 120.400 0.044 0.000 2.123 193 D HA -0.256 4.384 4.640 0.000 0.000 0.196 193 D C 2.039 178.346 176.300 0.012 0.000 0.992 193 D CA 1.516 55.512 54.000 -0.007 0.000 0.833 193 D CB -0.382 40.420 40.800 0.003 0.000 0.954 193 D HN 0.386 nan 8.370 nan 0.000 0.455 194 F N 1.133 121.040 119.950 -0.072 0.000 2.069 194 F HA -0.201 4.327 4.527 0.000 0.000 0.298 194 F C 2.439 178.193 175.800 -0.077 0.000 1.113 194 F CA 1.482 59.443 58.000 -0.066 0.000 1.214 194 F CB -0.327 38.645 39.000 -0.047 0.000 0.978 194 F HN -0.145 nan 8.300 nan 0.000 0.474 195 M N -0.284 119.496 119.600 0.300 0.000 2.149 195 M HA -0.283 4.197 4.480 0.000 0.000 0.261 195 M C 2.314 178.627 176.300 0.021 0.000 1.064 195 M CA 2.082 57.489 55.300 0.178 0.000 1.102 195 M CB -0.688 32.039 32.600 0.212 0.000 1.369 195 M HN 0.345 nan 8.290 nan 0.000 0.408 196 Q N 0.875 120.586 119.800 -0.149 0.000 2.167 196 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 196 Q C 1.717 177.461 176.000 -0.426 0.000 0.970 196 Q CA 1.106 56.527 55.803 -0.636 0.000 0.855 196 Q CB -0.010 28.229 28.738 -0.832 0.000 0.911 196 Q HN 0.534 nan 8.270 nan 0.000 0.438 197 L N -1.350 119.705 121.223 -0.279 0.000 2.554 197 L HA 0.144 4.484 4.340 0.000 0.000 0.226 197 L C 1.216 177.948 176.870 -0.229 0.000 1.137 197 L CA 0.712 55.401 54.840 -0.251 0.000 0.863 197 L CB 0.290 42.190 42.059 -0.265 0.000 0.985 197 L HN 0.574 nan 8.230 nan 0.000 0.451 198 G N -1.346 107.324 108.800 -0.216 0.000 2.425 198 G HA2 -0.161 3.799 3.960 0.000 0.000 0.177 198 G HA3 -0.161 3.799 3.960 0.000 0.000 0.177 198 G C 0.627 175.316 174.900 -0.351 0.000 0.999 198 G CA -0.420 44.548 45.100 -0.220 0.000 0.723 198 G HN 0.410 nan 8.290 nan 0.000 0.491 199 G N -0.618 108.006 108.800 -0.293 0.000 2.647 199 G HA2 0.387 4.347 3.960 0.000 0.000 0.234 199 G HA3 0.387 4.347 3.960 0.000 0.000 0.234 199 G C 0.369 175.163 174.900 -0.177 0.000 1.252 199 G CA 0.533 45.603 45.100 -0.049 0.000 0.846 199 G HN 0.482 nan 8.290 nan 0.000 0.589 200 H N -0.386 118.826 119.070 0.237 0.000 2.740 200 H HA 0.412 4.968 4.556 0.000 0.000 0.265 200 H C 1.257 176.648 175.328 0.106 0.000 0.978 200 H CA 0.650 56.781 56.048 0.138 0.000 1.198 200 H CB 1.035 30.859 29.762 0.103 0.000 1.467 200 H HN 0.870 nan 8.280 nan 0.000 0.511 201 G N -0.493 108.414 108.800 0.179 0.000 2.325 201 G HA2 0.332 4.292 3.960 0.000 0.000 0.295 201 G HA3 0.332 4.292 3.960 0.000 0.000 0.295 201 G C -1.972 172.913 174.900 -0.024 0.000 1.274 201 G CA -0.119 45.030 45.100 0.082 0.000 0.857 201 G HN 0.107 nan 8.290 nan 0.000 0.499 202 V N 0.033 119.911 119.914 -0.059 0.000 2.733 202 V HA 0.691 4.812 4.120 0.000 0.000 0.306 202 V C -0.993 175.036 176.094 -0.107 0.000 1.084 202 V CA -0.866 61.352 62.300 -0.137 0.000 0.905 202 V CB 1.590 33.345 31.823 -0.112 0.000 1.010 202 V HN 0.729 nan 8.190 nan 0.000 0.424 203 I N 5.724 126.206 120.570 -0.147 0.000 2.297 203 I HA 0.432 4.602 4.170 0.000 0.000 0.291 203 I C 0.255 176.315 176.117 -0.096 0.000 1.033 203 I CA 0.302 61.526 61.300 -0.126 0.000 1.253 203 I CB 1.505 39.398 38.000 -0.178 0.000 1.396 203 I HN 0.633 nan 8.210 nan 0.000 0.476 204 S N 4.526 120.199 115.700 -0.045 0.000 2.482 204 S HA 0.437 4.907 4.470 0.000 0.000 0.303 204 S C 0.727 175.362 174.600 0.058 0.000 1.091 204 S CA -0.709 57.499 58.200 0.015 0.000 1.057 204 S CB 1.837 65.059 63.200 0.036 0.000 1.031 204 S HN 0.357 nan 8.310 nan 0.000 0.485 205 V N 4.289 124.280 119.914 0.128 0.000 2.379 205 V HA -0.050 4.070 4.120 0.000 0.000 0.243 205 V C 2.489 178.658 176.094 0.125 0.000 1.035 205 V CA 2.080 64.457 62.300 0.129 0.000 1.035 205 V CB -1.105 30.830 31.823 0.187 0.000 0.673 205 V HN 0.950 nan 8.190 nan 0.000 0.457 206 T N 1.111 115.778 114.554 0.188 0.000 2.737 206 T HA -0.222 4.128 4.350 0.000 0.000 0.269 206 T C 2.002 176.805 174.700 0.172 0.000 1.040 206 T CA 1.621 63.840 62.100 0.199 0.000 1.142 206 T CB -0.494 68.577 68.868 0.338 0.000 0.861 206 T HN 0.550 nan 8.240 nan 0.000 0.456 207 A N 2.077 124.998 122.820 0.168 0.000 2.131 207 A HA -0.173 4.147 4.320 0.000 0.000 0.220 207 A C 2.225 179.995 177.584 0.310 0.000 1.158 207 A CA 1.205 53.356 52.037 0.190 0.000 0.665 207 A CB -0.604 18.475 19.000 0.131 0.000 0.795 207 A HN 0.467 nan 8.150 nan 0.000 0.460 208 N N -0.165 118.689 118.700 0.256 0.000 2.166 208 N HA -0.137 4.603 4.740 0.000 0.000 0.186 208 N C 1.609 177.285 175.510 0.277 0.000 1.019 208 N CA 2.161 55.395 53.050 0.305 0.000 0.856 208 N CB 0.009 38.588 38.487 0.153 0.000 0.993 208 N HN 0.612 nan 8.380 nan 0.000 0.426 209 V N -3.859 116.166 119.914 0.185 0.000 3.612 209 V HA 0.548 4.668 4.120 0.000 0.000 0.268 209 V C 0.791 176.983 176.094 0.163 0.000 1.365 209 V CA 0.270 62.631 62.300 0.102 0.000 1.044 209 V CB 0.489 32.323 31.823 0.018 0.000 0.820 209 V HN 0.074 nan 8.190 nan 0.000 0.444 210 A N 0.204 123.131 122.820 0.179 0.000 3.105 210 A HA 0.877 5.198 4.320 0.000 0.000 0.297 210 A C 1.488 179.147 177.584 0.124 0.000 0.977 210 A CA 0.425 52.546 52.037 0.140 0.000 1.020 210 A CB 0.252 19.305 19.000 0.089 0.000 1.098 210 A HN 0.747 nan 8.150 nan 0.000 0.497 211 A N 0.702 123.592 122.820 0.116 0.000 1.908 211 A HA -0.190 4.130 4.320 0.000 0.000 0.218 211 A C 2.130 179.682 177.584 -0.053 0.000 1.181 211 A CA 1.924 53.937 52.037 -0.041 0.000 0.627 211 A CB -0.337 18.371 19.000 -0.487 0.000 0.818 211 A HN 0.641 nan 8.150 nan 0.000 0.445 212 R N -0.750 119.714 120.500 -0.060 0.000 2.062 212 R HA -0.117 4.223 4.340 0.000 0.000 0.229 212 R C 1.637 177.939 176.300 0.003 0.000 1.128 212 R CA 1.535 57.610 56.100 -0.042 0.000 0.960 212 R CB -0.317 29.963 30.300 -0.033 0.000 0.855 212 R HN 0.408 nan 8.270 nan 0.000 0.432 213 D N 0.135 120.552 120.400 0.027 0.000 2.123 213 D HA -0.194 4.446 4.640 0.000 0.000 0.196 213 D C 1.866 178.201 176.300 0.058 0.000 0.992 213 D CA 1.259 55.284 54.000 0.043 0.000 0.833 213 D CB -0.043 40.788 40.800 0.051 0.000 0.954 213 D HN 0.192 nan 8.370 nan 0.000 0.455 214 M N 0.378 120.020 119.600 0.070 0.000 2.117 214 M HA -0.074 4.406 4.480 0.000 0.000 0.262 214 M C 2.294 178.629 176.300 0.058 0.000 1.065 214 M CA 0.908 56.259 55.300 0.086 0.000 1.114 214 M CB -1.148 31.512 32.600 0.101 0.000 1.361 214 M HN -0.017 nan 8.290 nan 0.000 0.408 215 A N -0.289 122.551 122.820 0.033 0.000 1.865 215 A HA -0.260 4.060 4.320 0.000 0.000 0.217 215 A C 2.115 179.712 177.584 0.022 0.000 1.191 215 A CA 2.217 54.264 52.037 0.016 0.000 0.623 215 A CB -0.882 18.113 19.000 -0.009 0.000 0.826 215 A HN 0.502 nan 8.150 nan 0.000 0.444 216 Q N -0.575 119.238 119.800 0.022 0.000 2.061 216 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 216 Q C 2.076 178.101 176.000 0.043 0.000 0.984 216 Q CA 2.371 58.190 55.803 0.027 0.000 0.846 216 Q CB -0.407 28.346 28.738 0.023 0.000 0.902 216 Q HN 0.679 nan 8.270 nan 0.000 0.421 217 M N -1.057 118.578 119.600 0.058 0.000 2.086 217 M HA -0.209 4.271 4.480 0.000 0.000 0.261 217 M C 1.951 178.297 176.300 0.077 0.000 1.067 217 M CA 1.878 57.225 55.300 0.079 0.000 1.116 217 M CB -0.278 32.383 32.600 0.103 0.000 1.348 217 M HN 0.428 nan 8.290 nan 0.000 0.407 218 C N 0.335 119.676 119.300 0.068 0.000 2.435 218 C HA -0.118 4.343 4.460 0.000 0.000 0.279 218 C C 2.693 177.711 174.990 0.047 0.000 1.321 218 C CA 1.106 60.163 59.018 0.065 0.000 1.752 218 C CB -1.016 26.755 27.740 0.052 0.000 1.959 218 C HN 0.590 nan 8.230 nan 0.000 0.500 219 K N 0.561 120.981 120.400 0.033 0.000 2.062 219 K HA -0.030 4.290 4.320 0.000 0.000 0.205 219 K C 1.923 178.524 176.600 0.002 0.000 1.051 219 K CA 1.022 57.319 56.287 0.017 0.000 0.941 219 K CB -0.187 32.323 32.500 0.016 0.000 0.719 219 K HN 0.416 nan 8.250 nan 0.000 0.440 220 L N 0.668 121.903 121.223 0.020 0.000 2.043 220 L HA -0.227 4.114 4.340 0.000 0.000 0.212 220 L C 2.607 179.396 176.870 -0.134 0.000 1.075 220 L CA 1.470 56.316 54.840 0.011 0.000 0.752 220 L CB -0.583 41.511 42.059 0.058 0.000 0.891 220 L HN 0.287 nan 8.230 nan 0.000 0.432 221 A N -0.130 122.658 122.820 -0.053 0.000 1.902 221 A HA -0.165 4.155 4.320 0.000 0.000 0.217 221 A C 2.512 180.029 177.584 -0.112 0.000 1.181 221 A CA 1.737 53.758 52.037 -0.026 0.000 0.623 221 A CB -0.737 18.391 19.000 0.213 0.000 0.818 221 A HN 0.411 nan 8.150 nan 0.000 0.443 222 A N -0.213 122.578 122.820 -0.050 0.000 1.969 222 A HA -0.121 4.199 4.320 0.000 0.000 0.218 222 A C 1.752 179.246 177.584 -0.151 0.000 1.169 222 A CA 1.527 53.541 52.037 -0.039 0.000 0.635 222 A CB -0.421 18.584 19.000 0.009 0.000 0.810 222 A HN 0.642 nan 8.150 nan 0.000 0.445 223 E N -1.499 118.540 120.200 -0.268 0.000 2.502 223 E HA 0.273 4.623 4.350 0.000 0.000 0.194 223 E C 1.116 177.240 176.600 -0.793 0.000 1.062 223 E CA 0.283 56.423 56.400 -0.434 0.000 0.867 223 E CB -0.064 29.413 29.700 -0.372 0.000 0.888 223 E HN 0.717 nan 8.360 nan 0.000 0.510 224 G N 1.566 109.856 108.800 -0.850 0.000 2.157 224 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 224 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 224 G C -0.094 174.104 174.900 -1.169 0.000 0.979 224 G CA 0.060 44.493 45.100 -1.111 0.000 0.650 224 G HN 0.514 nan 8.290 nan 0.000 0.529 225 H N 0.032 118.714 119.070 -0.646 0.000 2.799 225 H HA 0.437 4.993 4.556 0.000 0.000 0.225 225 H C 1.285 176.454 175.328 -0.264 0.000 1.904 225 H CA -0.777 55.064 56.048 -0.346 0.000 1.344 225 H CB -0.181 29.471 29.762 -0.182 0.000 1.744 225 H HN 0.273 nan 8.280 nan 0.000 0.542 226 F N 0.796 120.806 119.950 0.099 0.000 2.186 226 F HA -0.146 4.381 4.527 0.000 0.000 0.299 226 F C 2.446 178.288 175.800 0.070 0.000 1.090 226 F CA 0.878 58.917 58.000 0.066 0.000 1.307 226 F CB -0.436 38.587 39.000 0.038 0.000 1.019 226 F HN 0.524 nan 8.300 nan 0.000 0.489 227 A N 0.088 123.036 122.820 0.214 0.000 1.877 227 A HA -0.177 4.143 4.320 0.000 0.000 0.216 227 A C 2.065 179.713 177.584 0.107 0.000 1.186 227 A CA 1.771 53.893 52.037 0.141 0.000 0.620 227 A CB -0.707 18.356 19.000 0.105 0.000 0.822 227 A HN 0.302 nan 8.150 nan 0.000 0.443 228 E N 0.118 120.372 120.200 0.090 0.000 2.106 228 E HA -0.002 4.348 4.350 0.000 0.000 0.192 228 E C 2.189 178.837 176.600 0.080 0.000 0.984 228 E CA 1.281 57.718 56.400 0.062 0.000 0.806 228 E CB -0.436 29.284 29.700 0.034 0.000 0.750 228 E HN 0.581 nan 8.360 nan 0.000 0.458 229 A N 1.008 123.893 122.820 0.109 0.000 1.898 229 A HA -0.158 4.162 4.320 0.000 0.000 0.216 229 A C 2.024 179.687 177.584 0.132 0.000 1.181 229 A CA 1.168 53.279 52.037 0.123 0.000 0.620 229 A CB -0.263 18.832 19.000 0.158 0.000 0.819 229 A HN 0.025 nan 8.150 nan 0.000 0.442 230 R N -0.364 120.222 120.500 0.142 0.000 2.105 230 R HA -0.116 4.224 4.340 0.000 0.000 0.239 230 R C 2.074 178.436 176.300 0.104 0.000 1.135 230 R CA 1.505 57.680 56.100 0.126 0.000 0.967 230 R CB -0.864 29.506 30.300 0.116 0.000 0.861 230 R HN 0.442 nan 8.270 nan 0.000 0.442 231 V N 1.611 121.577 119.914 0.087 0.000 2.287 231 V HA -0.264 3.856 4.120 0.000 0.000 0.248 231 V C 2.377 178.514 176.094 0.072 0.000 1.053 231 V CA 1.831 64.172 62.300 0.069 0.000 1.027 231 V CB -0.434 31.418 31.823 0.050 0.000 0.646 231 V HN 0.251 nan 8.190 nan 0.000 0.447 232 I N 0.114 120.730 120.570 0.076 0.000 2.202 232 I HA -0.252 3.918 4.170 0.000 0.000 0.242 232 I C 2.485 178.658 176.117 0.093 0.000 1.091 232 I CA 1.894 63.239 61.300 0.074 0.000 1.368 232 I CB -0.645 37.401 38.000 0.075 0.000 1.058 232 I HN 0.416 nan 8.210 nan 0.000 0.410 233 N N 0.531 119.306 118.700 0.124 0.000 2.149 233 N HA -0.227 4.513 4.740 0.000 0.000 0.188 233 N C 1.931 177.522 175.510 0.135 0.000 1.019 233 N CA 1.171 54.323 53.050 0.169 0.000 0.857 233 N CB 0.132 38.733 38.487 0.190 0.000 0.997 233 N HN 0.325 nan 8.380 nan 0.000 0.426 234 Q N 0.816 120.688 119.800 0.120 0.000 2.167 234 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 234 Q C 2.002 178.105 176.000 0.171 0.000 0.970 234 Q CA 0.939 56.816 55.803 0.123 0.000 0.855 234 Q CB -0.286 28.519 28.738 0.112 0.000 0.911 234 Q HN 0.525 nan 8.270 nan 0.000 0.438 235 R N 0.015 120.608 120.500 0.155 0.000 2.115 235 R HA -0.004 4.336 4.340 0.000 0.000 0.226 235 R C 1.787 178.192 176.300 0.175 0.000 1.100 235 R CA 0.742 56.966 56.100 0.207 0.000 0.980 235 R CB -0.136 30.202 30.300 0.064 0.000 0.875 235 R HN 0.192 nan 8.270 nan 0.000 0.445 236 L N 0.400 121.625 121.223 0.003 0.000 2.492 236 L HA 0.055 4.395 4.340 0.000 0.000 0.223 236 L C 2.274 178.870 176.870 -0.457 0.000 1.132 236 L CA -0.059 54.646 54.840 -0.226 0.000 0.850 236 L CB -0.151 41.712 42.059 -0.326 0.000 0.966 236 L HN 0.254 nan 8.230 nan 0.000 0.454 237 M N 1.132 120.612 119.600 -0.200 0.000 2.117 237 M HA -0.068 4.412 4.480 0.000 0.000 0.262 237 M C -0.749 175.506 176.300 -0.074 0.000 1.065 237 M CA 2.027 57.288 55.300 -0.065 0.000 1.114 237 M CB -1.119 31.513 32.600 0.053 0.000 1.361 237 M HN -0.081 nan 8.290 nan 0.000 0.408 238 P HA -0.138 nan 4.420 nan 0.000 0.215 238 P C 1.663 178.935 177.300 -0.048 0.000 1.153 238 P CA 0.993 64.005 63.100 -0.146 0.000 0.853 238 P CB -0.180 31.330 31.700 -0.316 0.000 0.788 239 L N -0.968 120.211 121.223 -0.072 0.000 2.042 239 L HA -0.196 4.145 4.340 0.000 0.000 0.210 239 L C 2.383 179.304 176.870 0.086 0.000 1.076 239 L CA 1.997 56.825 54.840 -0.020 0.000 0.749 239 L CB -1.662 40.362 42.059 -0.059 0.000 0.893 239 L HN 0.105 nan 8.230 nan 0.000 0.432 240 H N -0.591 118.549 119.070 0.117 0.000 2.353 240 H HA -0.132 4.424 4.556 0.000 0.000 0.298 240 H C 2.096 177.581 175.328 0.261 0.000 1.103 240 H CA 1.896 58.054 56.048 0.184 0.000 1.293 240 H CB -0.539 29.294 29.762 0.118 0.000 1.372 240 H HN 0.508 nan 8.280 nan 0.000 0.501 241 N N 0.230 119.101 118.700 0.285 0.000 2.148 241 N HA -0.081 4.659 4.740 0.000 0.000 0.186 241 N C 1.702 177.365 175.510 0.255 0.000 1.031 241 N CA 0.550 53.746 53.050 0.244 0.000 0.848 241 N CB 0.224 38.786 38.487 0.126 0.000 1.005 241 N HN 0.049 nan 8.380 nan 0.000 0.427 242 K N 1.109 121.591 120.400 0.137 0.000 2.365 242 K HA 0.063 4.383 4.320 0.000 0.000 0.199 242 K C 1.496 178.106 176.600 0.016 0.000 1.045 242 K CA 0.373 56.704 56.287 0.074 0.000 0.962 242 K CB -0.354 32.163 32.500 0.029 0.000 0.759 242 K HN 0.306 nan 8.250 nan 0.000 0.469 243 L N -0.050 121.153 121.223 -0.034 0.000 2.642 243 L HA -0.067 4.274 4.340 0.000 0.000 0.236 243 L C 0.638 177.092 176.870 -0.693 0.000 1.169 243 L CA 0.791 55.434 54.840 -0.329 0.000 0.851 243 L CB -0.341 41.470 42.059 -0.414 0.000 0.968 243 L HN 0.024 nan 8.230 nan 0.000 0.453 244 F N -3.341 116.637 119.950 0.046 0.000 2.735 244 F HA 0.141 4.668 4.527 0.000 0.000 0.308 244 F C 1.496 177.309 175.800 0.021 0.000 1.112 244 F CA -0.130 57.891 58.000 0.035 0.000 1.235 244 F CB -0.017 39.005 39.000 0.037 0.000 1.027 244 F HN -0.294 nan 8.300 nan 0.000 0.528 245 V N 0.101 120.071 119.914 0.093 0.000 2.490 245 V HA -0.120 4.000 4.120 0.000 0.000 0.250 245 V C 0.827 176.940 176.094 0.031 0.000 1.061 245 V CA 1.906 64.238 62.300 0.054 0.000 1.064 245 V CB -0.075 31.754 31.823 0.010 0.000 0.670 245 V HN 0.282 nan 8.190 nan 0.000 0.461 246 E N -0.714 119.493 120.200 0.013 0.000 2.392 246 E HA 0.393 4.743 4.350 0.000 0.000 0.269 246 E C -2.730 173.884 176.600 0.024 0.000 0.924 246 E CA -2.468 53.937 56.400 0.009 0.000 0.784 246 E CB 1.677 31.362 29.700 -0.025 0.000 1.292 246 E HN 0.052 nan 8.360 nan 0.000 0.447 247 P HA -0.111 nan 4.420 nan 0.000 0.261 247 P C -0.624 176.696 177.300 0.033 0.000 1.183 247 P CA 0.346 63.482 63.100 0.060 0.000 0.761 247 P CB 0.219 31.947 31.700 0.046 0.000 0.785 248 N N 5.229 123.967 118.700 0.063 0.000 2.412 248 N HA -0.024 4.716 4.740 0.000 0.000 0.258 248 N C -1.588 173.939 175.510 0.029 0.000 1.236 248 N CA -0.884 52.163 53.050 -0.004 0.000 0.882 248 N CB 0.493 39.045 38.487 0.108 0.000 1.066 248 N HN 0.253 nan 8.380 nan 0.000 0.465 249 P HA 0.191 nan 4.420 nan 0.000 0.254 249 P C 1.035 178.326 177.300 -0.014 0.000 1.620 249 P CA -0.072 63.013 63.100 -0.026 0.000 1.050 249 P CB 0.090 31.788 31.700 -0.004 0.000 1.539 250 I N 1.210 121.775 120.570 -0.009 0.000 2.099 250 I HA -0.167 4.003 4.170 0.000 0.000 0.239 250 I C -0.546 175.594 176.117 0.039 0.000 1.066 250 I CA 1.775 63.083 61.300 0.014 0.000 1.324 250 I CB -1.987 36.014 38.000 0.001 0.000 1.037 250 I HN 0.059 nan 8.210 nan 0.000 0.401 251 P HA -0.150 nan 4.420 nan 0.000 0.215 251 P C 1.999 179.352 177.300 0.089 0.000 1.157 251 P CA 1.153 64.274 63.100 0.035 0.000 0.863 251 P CB 0.016 31.677 31.700 -0.065 0.000 0.787 252 V N -0.196 119.710 119.914 -0.014 0.000 2.515 252 V HA -0.196 3.924 4.120 0.000 0.000 0.250 252 V C 2.111 178.217 176.094 0.020 0.000 1.058 252 V CA 1.823 64.118 62.300 -0.009 0.000 1.064 252 V CB -0.806 30.980 31.823 -0.061 0.000 0.675 252 V HN 0.044 nan 8.190 nan 0.000 0.461 253 K N -1.521 118.903 120.400 0.039 0.000 2.103 253 K HA -0.197 4.123 4.320 0.000 0.000 0.204 253 K C 1.831 178.453 176.600 0.037 0.000 1.052 253 K CA 1.750 58.054 56.287 0.029 0.000 0.945 253 K CB -0.268 32.255 32.500 0.039 0.000 0.722 253 K HN 0.687 nan 8.250 nan 0.000 0.443 254 W N 1.586 122.860 121.300 -0.045 0.000 2.379 254 W HA -0.190 4.470 4.660 0.001 0.000 0.307 254 W C 2.106 178.599 176.519 -0.044 0.000 1.200 254 W CA 2.082 59.403 57.345 -0.040 0.000 1.297 254 W CB -0.396 29.041 29.460 -0.038 0.000 1.140 254 W HN 0.060 nan 8.180 nan 0.000 0.507 255 A N -0.137 122.681 122.820 -0.003 0.000 1.903 255 A HA -0.316 4.004 4.320 0.000 0.000 0.219 255 A C 2.004 179.417 177.584 -0.285 0.000 1.191 255 A CA 2.229 54.166 52.037 -0.167 0.000 0.638 255 A CB -1.584 17.429 19.000 0.022 0.000 0.823 255 A HN 0.450 nan 8.150 nan 0.000 0.451 256 C N -1.009 118.173 119.300 -0.198 0.000 2.429 256 C HA -0.058 4.402 4.460 0.000 0.000 0.277 256 C C 2.717 177.549 174.990 -0.264 0.000 1.262 256 C CA 1.250 60.146 59.018 -0.203 0.000 1.733 256 C CB -0.906 26.758 27.740 -0.126 0.000 2.010 256 C HN 0.664 nan 8.230 nan 0.000 0.483 257 K N 0.870 121.085 120.400 -0.309 0.000 2.026 257 K HA -0.200 4.120 4.320 0.000 0.000 0.208 257 K C 2.005 178.352 176.600 -0.422 0.000 1.048 257 K CA 1.827 57.915 56.287 -0.331 0.000 0.929 257 K CB -0.281 32.015 32.500 -0.339 0.000 0.713 257 K HN 0.369 nan 8.250 nan 0.000 0.439 258 E N 0.978 120.771 120.200 -0.679 0.000 2.118 258 E HA -0.134 4.216 4.350 0.000 0.000 0.195 258 E C 1.866 178.245 176.600 -0.368 0.000 0.992 258 E CA 1.110 57.127 56.400 -0.639 0.000 0.804 258 E CB -0.150 28.922 29.700 -1.047 0.000 0.741 258 E HN 0.328 nan 8.360 nan 0.000 0.458 259 L N -1.345 119.684 121.223 -0.324 0.000 2.465 259 L HA 0.108 4.449 4.340 0.000 0.000 0.224 259 L C 1.594 178.333 176.870 -0.219 0.000 1.145 259 L CA 0.580 55.276 54.840 -0.241 0.000 0.834 259 L CB -0.305 41.605 42.059 -0.248 0.000 0.944 259 L HN 0.461 nan 8.230 nan 0.000 0.451 260 G N -0.242 108.425 108.800 -0.222 0.000 2.141 260 G HA2 -0.286 3.675 3.960 0.000 0.000 0.242 260 G HA3 -0.286 3.675 3.960 0.000 0.000 0.242 260 G C 0.777 175.571 174.900 -0.177 0.000 0.982 260 G CA 0.280 45.275 45.100 -0.176 0.000 0.662 260 G HN 0.303 nan 8.290 nan 0.000 0.527 261 L N -0.287 120.804 121.223 -0.220 0.000 2.217 261 L HA 0.289 4.629 4.340 0.000 0.000 0.211 261 L C 1.505 178.287 176.870 -0.147 0.000 1.107 261 L CA 1.504 56.207 54.840 -0.230 0.000 0.783 261 L CB 0.063 41.925 42.059 -0.327 0.000 0.919 261 L HN 0.576 nan 8.230 nan 0.000 0.442 262 V N -6.005 113.829 119.914 -0.132 0.000 3.007 262 V HA 0.684 4.804 4.120 0.000 0.000 0.311 262 V C 0.546 176.587 176.094 -0.089 0.000 1.120 262 V CA -0.413 61.833 62.300 -0.089 0.000 0.980 262 V CB 1.525 33.306 31.823 -0.070 0.000 1.033 262 V HN -0.096 nan 8.190 nan 0.000 0.429 263 A N 2.390 125.174 122.820 -0.061 0.000 1.897 263 A HA 0.321 4.641 4.320 0.000 0.000 0.215 263 A C 1.328 178.883 177.584 -0.049 0.000 1.181 263 A CA 1.781 53.786 52.037 -0.052 0.000 0.620 263 A CB -0.475 18.505 19.000 -0.034 0.000 0.821 263 A HN 1.826 nan 8.150 nan 0.000 0.443 264 T N -2.465 112.066 114.554 -0.038 0.000 2.906 264 T HA 0.463 4.813 4.350 0.000 0.000 0.295 264 T C -0.664 174.026 174.700 -0.017 0.000 1.061 264 T CA 0.020 62.107 62.100 -0.022 0.000 1.000 264 T CB 1.922 70.788 68.868 -0.004 0.000 1.103 264 T HN 0.181 nan 8.240 nan 0.000 0.486 265 D N 0.576 120.981 120.400 0.008 0.000 2.358 265 D HA 0.147 4.787 4.640 0.000 0.000 0.224 265 D C 0.313 176.644 176.300 0.051 0.000 1.123 265 D CA -0.292 53.730 54.000 0.036 0.000 0.833 265 D CB -0.522 40.340 40.800 0.104 0.000 0.946 265 D HN 0.521 nan 8.370 nan 0.000 0.505 266 T N 0.897 115.471 114.554 0.033 0.000 2.946 266 T HA 0.306 4.656 4.350 0.000 0.000 0.311 266 T C 0.278 174.992 174.700 0.024 0.000 1.063 266 T CA 0.158 62.275 62.100 0.029 0.000 1.139 266 T CB 0.608 69.487 68.868 0.020 0.000 0.994 266 T HN 0.067 nan 8.240 nan 0.000 0.547 267 L N 1.954 123.191 121.223 0.023 0.000 2.277 267 L HA 0.629 4.970 4.340 0.000 0.000 0.254 267 L C 0.318 177.197 176.870 0.014 0.000 1.044 267 L CA -1.165 53.686 54.840 0.018 0.000 0.842 267 L CB 1.351 43.421 42.059 0.019 0.000 1.422 267 L HN 0.411 nan 8.230 nan 0.000 0.422 268 R N 0.377 120.883 120.500 0.011 0.000 2.532 268 R HA 0.607 4.947 4.340 0.000 0.000 0.295 268 R C -1.098 175.206 176.300 0.007 0.000 0.968 268 R CA -0.920 55.185 56.100 0.009 0.000 0.916 268 R CB 1.191 31.495 30.300 0.008 0.000 1.124 268 R HN 0.398 nan 8.270 nan 0.000 0.463 269 L N 4.109 125.336 121.223 0.006 0.000 2.514 269 L HA 0.035 4.376 4.340 0.000 0.000 0.280 269 L C -0.923 175.948 176.870 0.001 0.000 1.223 269 L CA -0.805 54.037 54.840 0.004 0.000 0.864 269 L CB 0.343 42.404 42.059 0.003 0.000 1.118 269 L HN 0.486 nan 8.230 nan 0.000 0.494 270 P HA 0.070 nan 4.420 nan 0.000 0.257 270 P C -0.221 177.082 177.300 0.006 0.000 1.325 270 P CA 0.118 63.219 63.100 0.003 0.000 0.850 270 P CB 0.399 32.101 31.700 0.003 0.000 1.324 271 M N 1.052 120.656 119.600 0.006 0.000 2.211 271 M HA 0.235 4.715 4.480 0.000 0.000 0.356 271 M C 0.793 177.098 176.300 0.008 0.000 1.216 271 M CA 0.316 55.621 55.300 0.009 0.000 1.134 271 M CB 0.797 33.403 32.600 0.011 0.000 1.564 271 M HN -0.046 nan 8.290 nan 0.000 0.463 272 T N 0.829 115.386 114.554 0.006 0.000 2.916 272 T HA 0.758 5.108 4.350 0.000 0.000 0.292 272 T C -2.746 171.956 174.700 0.003 0.000 1.055 272 T CA -1.987 60.115 62.100 0.004 0.000 1.009 272 T CB 1.494 70.361 68.868 -0.001 0.000 1.118 272 T HN 0.298 nan 8.240 nan 0.000 0.497 273 P HA 0.185 nan 4.420 nan 0.000 0.268 273 P C 0.029 177.312 177.300 -0.028 0.000 1.208 273 P CA -0.521 62.581 63.100 0.003 0.000 0.777 273 P CB 0.302 32.005 31.700 0.007 0.000 0.875 274 I N 1.533 122.073 120.570 -0.051 0.000 2.710 274 I HA -0.013 4.157 4.170 0.000 0.000 0.286 274 I C 0.914 176.939 176.117 -0.153 0.000 1.181 274 I CA 0.131 61.352 61.300 -0.131 0.000 1.430 274 I CB 0.515 38.364 38.000 -0.250 0.000 1.367 274 I HN 0.445 nan 8.210 nan 0.000 0.577 275 T N 2.535 117.004 114.554 -0.141 0.000 2.856 275 T HA 0.043 4.394 4.350 0.000 0.000 0.306 275 T C 0.913 175.496 174.700 -0.196 0.000 1.062 275 T CA -0.525 61.496 62.100 -0.131 0.000 1.083 275 T CB 0.868 69.680 68.868 -0.093 0.000 0.984 275 T HN 0.604 nan 8.240 nan 0.000 0.542 276 D N 1.076 121.383 120.400 -0.155 0.000 2.123 276 D HA -0.118 4.523 4.640 0.000 0.000 0.196 276 D C 2.221 178.422 176.300 -0.165 0.000 0.992 276 D CA 1.572 55.475 54.000 -0.162 0.000 0.833 276 D CB -0.632 40.111 40.800 -0.095 0.000 0.954 276 D HN 0.640 nan 8.370 nan 0.000 0.455 277 S N -0.078 115.547 115.700 -0.125 0.000 2.359 277 S HA -0.134 4.337 4.470 0.000 0.000 0.224 277 S C 2.122 176.637 174.600 -0.142 0.000 1.035 277 S CA 1.949 60.085 58.200 -0.107 0.000 1.018 277 S CB -0.574 62.581 63.200 -0.074 0.000 0.876 277 S HN 0.338 nan 8.310 nan 0.000 0.448 278 G N 1.050 109.745 108.800 -0.175 0.000 2.418 278 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 278 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 278 G C 1.541 176.234 174.900 -0.346 0.000 1.158 278 G CA 0.650 45.625 45.100 -0.208 0.000 0.771 278 G HN 0.516 nan 8.290 nan 0.000 0.545 279 R N 0.579 120.750 120.500 -0.548 0.000 2.134 279 R HA -0.203 4.137 4.340 0.000 0.000 0.248 279 R C 2.667 178.681 176.300 -0.477 0.000 1.143 279 R CA 2.091 57.645 56.100 -0.910 0.000 0.957 279 R CB -0.299 29.543 30.300 -0.763 0.000 0.867 279 R HN 0.730 nan 8.270 nan 0.000 0.441 280 E N -0.789 119.264 120.200 -0.246 0.000 2.107 280 E HA -0.109 4.241 4.350 0.000 0.000 0.191 280 E C 1.428 177.992 176.600 -0.060 0.000 0.982 280 E CA 1.580 57.916 56.400 -0.107 0.000 0.809 280 E CB -0.100 29.556 29.700 -0.074 0.000 0.756 280 E HN 0.191 nan 8.360 nan 0.000 0.459 281 T N 1.125 115.633 114.554 -0.078 0.000 2.746 281 T HA -0.092 4.258 4.350 0.000 0.000 0.267 281 T C 2.061 176.756 174.700 -0.009 0.000 1.039 281 T CA 1.433 63.511 62.100 -0.038 0.000 1.142 281 T CB -0.192 68.649 68.868 -0.045 0.000 0.866 281 T HN 0.046 nan 8.240 nan 0.000 0.444 282 V N 1.553 121.453 119.914 -0.024 0.000 2.307 282 V HA -0.145 3.975 4.120 0.000 0.000 0.245 282 V C 2.622 178.820 176.094 0.173 0.000 1.045 282 V CA 1.792 64.139 62.300 0.078 0.000 1.024 282 V CB -0.668 31.230 31.823 0.126 0.000 0.651 282 V HN 0.344 nan 8.190 nan 0.000 0.449 283 R N 0.762 121.390 120.500 0.214 0.000 2.096 283 R HA -0.219 4.121 4.340 0.000 0.000 0.240 283 R C 2.280 178.659 176.300 0.132 0.000 1.139 283 R CA 2.029 58.275 56.100 0.243 0.000 0.952 283 R CB -0.642 29.804 30.300 0.242 0.000 0.854 283 R HN 0.454 nan 8.270 nan 0.000 0.436 284 A N 0.508 123.381 122.820 0.089 0.000 1.940 284 A HA -0.149 4.171 4.320 0.000 0.000 0.219 284 A C 2.392 180.029 177.584 0.088 0.000 1.176 284 A CA 1.877 53.959 52.037 0.075 0.000 0.631 284 A CB -0.915 18.113 19.000 0.047 0.000 0.814 284 A HN 0.607 nan 8.150 nan 0.000 0.446 285 A N -0.372 122.490 122.820 0.070 0.000 1.898 285 A HA -0.002 4.318 4.320 0.000 0.000 0.216 285 A C 2.162 179.799 177.584 0.087 0.000 1.181 285 A CA 1.406 53.475 52.037 0.054 0.000 0.620 285 A CB -0.576 18.439 19.000 0.025 0.000 0.819 285 A HN 0.472 nan 8.150 nan 0.000 0.442 286 L N -0.742 120.534 121.223 0.088 0.000 2.042 286 L HA -0.222 4.118 4.340 0.000 0.000 0.210 286 L C 2.631 179.543 176.870 0.070 0.000 1.076 286 L CA 1.782 56.665 54.840 0.071 0.000 0.749 286 L CB -0.405 41.694 42.059 0.066 0.000 0.893 286 L HN 0.365 nan 8.230 nan 0.000 0.432 287 K N -1.337 119.112 120.400 0.081 0.000 2.057 287 K HA -0.191 4.129 4.320 0.000 0.000 0.206 287 K C 2.209 178.853 176.600 0.073 0.000 1.050 287 K CA 0.882 57.207 56.287 0.064 0.000 0.935 287 K CB -0.274 32.263 32.500 0.062 0.000 0.715 287 K HN 0.316 nan 8.250 nan 0.000 0.439 288 H N 0.662 119.739 119.070 0.011 0.000 2.387 288 H HA -0.073 4.483 4.556 0.000 0.000 0.299 288 H C 1.540 176.868 175.328 -0.001 0.000 1.099 288 H CA 1.693 57.744 56.048 0.006 0.000 1.315 288 H CB 0.196 29.962 29.762 0.006 0.000 1.380 288 H HN 0.197 nan 8.280 nan 0.000 0.513 289 A N -0.255 122.653 122.820 0.147 0.000 2.168 289 A HA 0.153 4.473 4.320 0.000 0.000 0.215 289 A C 1.995 179.595 177.584 0.026 0.000 1.152 289 A CA 1.204 53.290 52.037 0.082 0.000 0.716 289 A CB -0.536 18.500 19.000 0.061 0.000 0.794 289 A HN 0.654 nan 8.150 nan 0.000 0.465 290 G N -1.441 107.365 108.800 0.011 0.000 2.136 290 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 290 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 290 G C 0.594 175.496 174.900 0.003 0.000 0.989 290 G CA 0.483 45.581 45.100 -0.005 0.000 0.682 290 G HN 0.486 nan 8.290 nan 0.000 0.522 291 L N -1.635 119.594 121.223 0.010 0.000 2.529 291 L HA 0.488 4.828 4.340 0.000 0.000 0.223 291 L C 1.130 177.990 176.870 -0.016 0.000 1.113 291 L CA 0.194 55.034 54.840 0.000 0.000 0.861 291 L CB 0.047 42.108 42.059 0.003 0.000 1.012 291 L HN 0.292 nan 8.230 nan 0.000 0.461 292 L N 0.000 121.219 121.223 -0.007 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 292 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502