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 1zt2_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALDVKKYPFI KSLDDELKKY GGGITLTDLL LNSTTLIDQA KDRIQKTKSG DATA SEQUENCE DELPHYVSYN EPVLVFYTTL LSLAILNDVK LIRRYAYAEA KQFRSLLHTE DATA SEQUENCE NEENLLEISK LLDLKINRcD PIKFYXXXXX XIIQKEFcVH FIDYLKYTKD DATA SEQUENCE LKEDWKLSGQ ILHKGYVYLD KNQLIGLIAE SIKSKIVEMI RPLNLKEIPE DATA SEQUENCE KLKSLIER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.048 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.015 19.000 0.026 0.000 0.831 3 L N 1.569 122.827 121.223 0.060 0.000 2.361 3 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 3 L C -0.457 176.441 176.870 0.047 0.000 1.113 3 L CA -0.132 54.765 54.840 0.096 0.000 0.849 3 L CB 0.658 42.785 42.059 0.114 0.000 1.155 3 L HN 0.721 nan 8.230 nan 0.000 0.452 4 D N 2.571 122.975 120.400 0.006 0.000 2.380 4 D HA 0.144 4.784 4.640 -0.000 0.000 0.230 4 D C 0.874 177.095 176.300 -0.131 0.000 1.154 4 D CA -0.422 53.531 54.000 -0.079 0.000 0.859 4 D CB 1.495 42.218 40.800 -0.130 0.000 1.045 4 D HN 0.230 nan 8.370 nan 0.000 0.495 5 V N 4.409 124.269 119.914 -0.090 0.000 2.828 5 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 5 V C 2.089 178.082 176.094 -0.168 0.000 1.101 5 V CA 1.456 63.681 62.300 -0.127 0.000 1.123 5 V CB -0.583 31.193 31.823 -0.079 0.000 0.704 5 V HN 0.596 nan 8.190 nan 0.000 0.493 6 K N -0.032 120.283 120.400 -0.140 0.000 2.211 6 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 6 K C 2.083 178.594 176.600 -0.148 0.000 1.050 6 K CA 1.048 57.270 56.287 -0.109 0.000 0.945 6 K CB -0.056 32.398 32.500 -0.078 0.000 0.732 6 K HN 0.473 nan 8.250 nan 0.000 0.451 7 K N -0.441 119.777 120.400 -0.303 0.000 2.214 7 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 7 K C 0.176 176.519 176.600 -0.428 0.000 1.049 7 K CA 0.567 56.570 56.287 -0.473 0.000 0.978 7 K CB 0.419 32.400 32.500 -0.865 0.000 0.842 7 K HN 0.076 nan 8.250 nan 0.000 0.474 8 Y N 1.116 121.306 120.300 -0.183 0.000 2.960 8 Y HA 0.184 4.734 4.550 -0.000 0.000 0.343 8 Y C -2.093 173.269 175.900 -0.898 0.000 1.106 8 Y CA -2.567 55.230 58.100 -0.504 0.000 1.221 8 Y CB 0.790 38.962 38.460 -0.480 0.000 1.232 8 Y HN 0.039 nan 8.280 nan 0.000 0.577 9 P HA -0.302 nan 4.420 nan 0.000 0.214 9 P C 1.520 178.346 177.300 -0.789 0.000 1.172 9 P CA 1.930 64.525 63.100 -0.841 0.000 0.925 9 P CB -0.129 30.770 31.700 -1.336 0.000 0.793 10 F N -1.284 118.199 119.950 -0.778 0.000 2.354 10 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 10 F C 1.772 177.522 175.800 -0.083 0.000 1.052 10 F CA 0.569 58.363 58.000 -0.344 0.000 1.425 10 F CB -2.231 36.590 39.000 -0.298 0.000 1.095 10 F HN -0.070 nan 8.300 nan 0.000 0.560 11 I N -0.479 119.991 120.570 -0.166 0.000 2.614 11 I HA -0.135 4.035 4.170 -0.000 0.000 0.258 11 I C 0.805 176.957 176.117 0.059 0.000 1.189 11 I CA 1.058 62.371 61.300 0.021 0.000 1.462 11 I CB -0.364 37.605 38.000 -0.053 0.000 1.092 11 I HN -0.024 nan 8.210 nan 0.000 0.442 12 K N 1.382 121.816 120.400 0.056 0.000 2.270 12 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 12 K C -0.239 176.489 176.600 0.213 0.000 0.936 12 K CA -0.354 55.995 56.287 0.104 0.000 0.809 12 K CB 1.855 34.400 32.500 0.076 0.000 1.131 12 K HN -0.016 nan 8.250 nan 0.000 0.427 13 S N 2.396 118.187 115.700 0.153 0.000 2.528 13 S HA 0.056 4.526 4.470 -0.000 0.000 0.277 13 S C 1.384 175.991 174.600 0.012 0.000 1.297 13 S CA -0.619 57.653 58.200 0.120 0.000 1.052 13 S CB 0.596 63.825 63.200 0.048 0.000 0.917 13 S HN 0.610 nan 8.310 nan 0.000 0.492 14 L N 2.390 123.429 121.223 -0.306 0.000 2.021 14 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 14 L C 2.137 178.873 176.870 -0.223 0.000 1.074 14 L CA 2.504 57.013 54.840 -0.551 0.000 0.760 14 L CB -0.922 40.373 42.059 -1.274 0.000 0.889 14 L HN 0.939 nan 8.230 nan 0.000 0.433 15 D N -0.827 119.465 120.400 -0.179 0.000 2.221 15 D HA -0.222 4.418 4.640 -0.000 0.000 0.204 15 D C 1.672 177.953 176.300 -0.032 0.000 0.982 15 D CA 1.336 55.281 54.000 -0.091 0.000 0.857 15 D CB -0.094 40.664 40.800 -0.070 0.000 0.934 15 D HN 0.506 nan 8.370 nan 0.000 0.475 16 D N -0.588 119.804 120.400 -0.012 0.000 2.194 16 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 16 D C 1.827 178.159 176.300 0.054 0.000 0.964 16 D CA 0.682 54.698 54.000 0.026 0.000 0.846 16 D CB 0.029 40.851 40.800 0.037 0.000 0.962 16 D HN 0.253 nan 8.370 nan 0.000 0.490 17 E N 0.413 120.649 120.200 0.060 0.000 2.028 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 17 E C 1.920 178.612 176.600 0.153 0.000 0.984 17 E CA 0.714 57.182 56.400 0.114 0.000 0.800 17 E CB -0.318 29.452 29.700 0.117 0.000 0.758 17 E HN 0.179 nan 8.360 nan 0.000 0.448 18 L N 0.761 122.012 121.223 0.047 0.000 2.450 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.225 18 L C 2.462 179.429 176.870 0.162 0.000 1.145 18 L CA 1.151 56.015 54.840 0.041 0.000 0.801 18 L CB -0.573 41.457 42.059 -0.048 0.000 0.924 18 L HN 0.197 nan 8.230 nan 0.000 0.447 19 K N 1.727 122.206 120.400 0.131 0.000 2.026 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 19 K C 1.917 178.586 176.600 0.115 0.000 1.048 19 K CA 1.365 57.711 56.287 0.099 0.000 0.929 19 K CB 0.058 32.594 32.500 0.060 0.000 0.713 19 K HN 0.372 nan 8.250 nan 0.000 0.439 20 K N -0.663 119.823 120.400 0.143 0.000 2.616 20 K HA -0.132 4.188 4.320 -0.000 0.000 0.192 20 K C 0.039 176.532 176.600 -0.179 0.000 1.031 20 K CA 0.969 57.250 56.287 -0.010 0.000 1.004 20 K CB 0.003 32.464 32.500 -0.065 0.000 0.810 20 K HN 0.225 nan 8.250 nan 0.000 0.497 21 Y N 0.925 121.227 120.300 0.004 0.000 2.660 21 Y HA 0.283 4.833 4.550 -0.000 0.000 0.254 21 Y C 0.787 176.688 175.900 0.001 0.000 1.176 21 Y CA -0.017 58.086 58.100 0.004 0.000 1.195 21 Y CB 1.092 39.555 38.460 0.005 0.000 1.190 21 Y HN 0.343 nan 8.280 nan 0.000 0.535 22 G N -0.164 108.692 108.800 0.093 0.000 2.699 22 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 22 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 22 G C 0.022 174.957 174.900 0.057 0.000 1.301 22 G CA -0.733 44.402 45.100 0.058 0.000 0.816 22 G HN 0.576 nan 8.290 nan 0.000 0.595 23 G N -0.938 107.882 108.800 0.034 0.000 2.355 23 G HA2 0.678 4.638 3.960 -0.000 0.000 0.276 23 G HA3 0.678 4.638 3.960 -0.000 0.000 0.276 23 G C 1.331 176.243 174.900 0.021 0.000 1.198 23 G CA 1.499 46.614 45.100 0.025 0.000 0.876 23 G HN 2.553 nan 8.290 nan 0.000 0.478 24 G N 1.372 110.181 108.800 0.015 0.000 2.176 24 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 24 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 24 G C 0.372 175.276 174.900 0.007 0.000 0.986 24 G CA 0.050 45.154 45.100 0.007 0.000 0.643 24 G HN 0.761 nan 8.290 nan 0.000 0.522 25 I N 3.142 123.722 120.570 0.017 0.000 2.379 25 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 25 I C 1.201 177.306 176.117 -0.019 0.000 1.063 25 I CA 0.303 61.610 61.300 0.013 0.000 1.351 25 I CB -0.150 37.883 38.000 0.054 0.000 1.410 25 I HN 0.308 nan 8.210 nan 0.000 0.505 26 T N 2.922 117.456 114.554 -0.034 0.000 2.934 26 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 26 T C 1.037 175.690 174.700 -0.080 0.000 1.005 26 T CA -0.806 61.261 62.100 -0.055 0.000 1.041 26 T CB 2.027 70.869 68.868 -0.044 0.000 1.042 26 T HN 0.433 nan 8.240 nan 0.000 0.505 27 L N 1.852 123.018 121.223 -0.094 0.000 2.079 27 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 27 L C 2.618 179.440 176.870 -0.079 0.000 1.081 27 L CA 2.827 57.603 54.840 -0.105 0.000 0.752 27 L CB -1.808 40.193 42.059 -0.096 0.000 0.896 27 L HN 1.057 nan 8.230 nan 0.000 0.433 28 T N -3.252 111.266 114.554 -0.060 0.000 2.699 28 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 28 T C 1.640 176.315 174.700 -0.040 0.000 1.036 28 T CA 1.490 63.563 62.100 -0.045 0.000 1.147 28 T CB -0.868 67.979 68.868 -0.036 0.000 0.862 28 T HN 0.414 nan 8.240 nan 0.000 0.446 29 D N 1.951 122.327 120.400 -0.041 0.000 2.120 29 D HA -0.061 4.579 4.640 -0.000 0.000 0.191 29 D C 2.285 178.564 176.300 -0.034 0.000 0.994 29 D CA 1.302 55.285 54.000 -0.030 0.000 0.838 29 D CB -0.752 40.035 40.800 -0.023 0.000 0.976 29 D HN 0.371 nan 8.370 nan 0.000 0.447 30 L N 0.225 121.410 121.223 -0.064 0.000 2.103 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 30 L C 2.618 179.459 176.870 -0.047 0.000 1.080 30 L CA 0.871 55.665 54.840 -0.077 0.000 0.764 30 L CB -0.543 41.404 42.059 -0.186 0.000 0.890 30 L HN 0.058 nan 8.230 nan 0.000 0.435 31 L N -0.869 120.326 121.223 -0.047 0.000 2.141 31 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 31 L C 2.231 179.091 176.870 -0.016 0.000 1.094 31 L CA 0.873 55.695 54.840 -0.030 0.000 0.763 31 L CB -0.274 41.765 42.059 -0.033 0.000 0.908 31 L HN 0.254 nan 8.230 nan 0.000 0.437 32 L N -0.574 120.639 121.223 -0.016 0.000 2.558 32 L HA 0.026 4.366 4.340 -0.000 0.000 0.225 32 L C 1.531 178.401 176.870 0.000 0.000 1.128 32 L CA 0.148 54.984 54.840 -0.008 0.000 0.868 32 L CB -0.251 41.802 42.059 -0.009 0.000 1.006 32 L HN 0.301 nan 8.230 nan 0.000 0.454 33 N N -0.794 117.908 118.700 0.003 0.000 2.407 33 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 33 N C 0.444 175.966 175.510 0.019 0.000 1.079 33 N CA 0.480 53.538 53.050 0.014 0.000 0.882 33 N CB 0.685 39.184 38.487 0.021 0.000 1.106 33 N HN 0.135 nan 8.380 nan 0.000 0.461 34 S N -0.384 115.326 115.700 0.016 0.000 2.395 34 S HA 0.186 4.656 4.470 -0.000 0.000 0.207 34 S C 0.557 175.167 174.600 0.017 0.000 1.454 34 S CA -0.693 57.522 58.200 0.023 0.000 1.211 34 S CB 0.316 63.538 63.200 0.037 0.000 1.093 34 S HN 0.146 nan 8.310 nan 0.000 0.472 35 T N -0.815 113.749 114.554 0.016 0.000 3.227 35 T HA -0.072 4.278 4.350 -0.000 0.000 0.257 35 T C 1.796 176.509 174.700 0.022 0.000 1.162 35 T CA 0.994 63.102 62.100 0.013 0.000 1.051 35 T CB -0.899 67.976 68.868 0.011 0.000 0.953 35 T HN 0.765 nan 8.240 nan 0.000 0.535 36 T N 0.636 115.209 114.554 0.031 0.000 2.821 36 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 36 T C 1.869 176.600 174.700 0.051 0.000 1.046 36 T CA 0.539 62.666 62.100 0.045 0.000 1.139 36 T CB -0.701 68.200 68.868 0.056 0.000 0.871 36 T HN 0.400 nan 8.240 nan 0.000 0.454 37 L N 0.531 121.776 121.223 0.036 0.000 1.970 37 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 37 L C 2.843 179.719 176.870 0.009 0.000 1.071 37 L CA 1.607 56.460 54.840 0.021 0.000 0.751 37 L CB -0.700 41.359 42.059 0.000 0.000 0.889 37 L HN 0.202 nan 8.230 nan 0.000 0.432 38 I N 0.030 120.602 120.570 0.003 0.000 2.185 38 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 38 I C 2.098 178.219 176.117 0.008 0.000 1.088 38 I CA 1.472 62.770 61.300 -0.004 0.000 1.347 38 I CB -0.536 37.461 38.000 -0.006 0.000 1.041 38 I HN 0.357 nan 8.210 nan 0.000 0.415 39 D N 0.236 120.650 120.400 0.024 0.000 2.144 39 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 39 D C 2.247 178.584 176.300 0.062 0.000 0.978 39 D CA 1.014 55.035 54.000 0.036 0.000 0.833 39 D CB -0.266 40.557 40.800 0.039 0.000 0.961 39 D HN 0.462 nan 8.370 nan 0.000 0.470 40 Q N 0.248 120.098 119.800 0.082 0.000 2.084 40 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 40 Q C 2.156 178.212 176.000 0.092 0.000 0.978 40 Q CA 1.480 57.377 55.803 0.156 0.000 0.844 40 Q CB -0.045 28.789 28.738 0.160 0.000 0.898 40 Q HN 0.233 nan 8.270 nan 0.000 0.426 41 A N 1.085 123.911 122.820 0.010 0.000 1.872 41 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 41 A C 1.894 179.475 177.584 -0.005 0.000 1.187 41 A CA 1.119 53.145 52.037 -0.019 0.000 0.614 41 A CB -0.312 18.659 19.000 -0.049 0.000 0.826 41 A HN 0.124 nan 8.150 nan 0.000 0.442 42 K N -0.644 119.755 120.400 -0.002 0.000 2.286 42 K HA -0.224 4.096 4.320 -0.000 0.000 0.203 42 K C 1.490 178.100 176.600 0.017 0.000 1.045 42 K CA 1.510 57.795 56.287 -0.004 0.000 0.935 42 K CB -0.093 32.407 32.500 0.001 0.000 0.737 42 K HN 0.519 nan 8.250 nan 0.000 0.460 43 D N 0.270 120.698 120.400 0.046 0.000 2.149 43 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 43 D C 1.813 178.160 176.300 0.078 0.000 0.967 43 D CA 0.945 54.983 54.000 0.064 0.000 0.848 43 D CB 0.121 40.976 40.800 0.091 0.000 0.998 43 D HN 0.011 nan 8.370 nan 0.000 0.474 44 R N -0.050 120.513 120.500 0.106 0.000 2.117 44 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 44 R C 2.496 178.871 176.300 0.125 0.000 1.143 44 R CA 0.986 57.170 56.100 0.141 0.000 0.968 44 R CB -0.241 30.157 30.300 0.163 0.000 0.863 44 R HN 0.291 nan 8.270 nan 0.000 0.444 45 I N 0.201 120.791 120.570 0.033 0.000 2.315 45 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 45 I C 2.039 178.178 176.117 0.036 0.000 1.117 45 I CA 1.356 62.650 61.300 -0.010 0.000 1.404 45 I CB -0.093 37.864 38.000 -0.071 0.000 1.071 45 I HN 0.325 nan 8.210 nan 0.000 0.419 46 Q N 0.232 120.054 119.800 0.036 0.000 2.245 46 Q HA -0.123 4.216 4.340 -0.000 0.000 0.201 46 Q C 2.049 178.074 176.000 0.043 0.000 0.955 46 Q CA 0.805 56.628 55.803 0.033 0.000 0.870 46 Q CB 0.110 28.862 28.738 0.024 0.000 0.945 46 Q HN 0.414 nan 8.270 nan 0.000 0.461 47 K N 0.081 120.516 120.400 0.058 0.000 2.148 47 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 47 K C 2.290 178.926 176.600 0.060 0.000 1.050 47 K CA 1.722 58.039 56.287 0.051 0.000 0.942 47 K CB -0.008 32.523 32.500 0.052 0.000 0.724 47 K HN 0.314 nan 8.250 nan 0.000 0.446 48 T N -1.058 113.555 114.554 0.099 0.000 2.852 48 T HA -0.051 4.299 4.350 -0.000 0.000 0.256 48 T C 1.893 176.636 174.700 0.071 0.000 1.038 48 T CA 0.609 62.776 62.100 0.111 0.000 1.141 48 T CB -0.087 68.922 68.868 0.235 0.000 0.869 48 T HN 0.049 nan 8.240 nan 0.000 0.439 49 K N 1.486 121.924 120.400 0.064 0.000 2.228 49 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 49 K C 2.328 178.941 176.600 0.021 0.000 1.045 49 K CA 1.817 58.125 56.287 0.036 0.000 0.931 49 K CB -0.249 32.266 32.500 0.025 0.000 0.727 49 K HN 0.628 nan 8.250 nan 0.000 0.458 50 S N -1.885 113.828 115.700 0.022 0.000 2.492 50 S HA 0.159 4.628 4.470 -0.000 0.000 0.218 50 S C 1.136 175.740 174.600 0.007 0.000 1.016 50 S CA 0.331 58.538 58.200 0.011 0.000 0.916 50 S CB 0.701 63.908 63.200 0.011 0.000 0.791 50 S HN 0.441 nan 8.310 nan 0.000 0.513 51 G N 1.259 110.066 108.800 0.012 0.000 2.164 51 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.212 51 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.212 51 G C -0.793 174.112 174.900 0.008 0.000 1.031 51 G CA -0.093 45.010 45.100 0.004 0.000 0.730 51 G HN 0.498 nan 8.290 nan 0.000 0.501 52 D N 0.559 120.966 120.400 0.012 0.000 2.217 52 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 52 D C 0.909 177.208 176.300 -0.001 0.000 1.008 52 D CA -0.507 53.495 54.000 0.005 0.000 0.914 52 D CB 0.880 41.681 40.800 0.002 0.000 1.182 52 D HN 0.449 nan 8.370 nan 0.000 0.451 53 E N 0.141 120.332 120.200 -0.015 0.000 2.516 53 E HA 0.010 4.360 4.350 -0.000 0.000 0.270 53 E C -0.271 176.289 176.600 -0.066 0.000 1.130 53 E CA 0.352 56.727 56.400 -0.042 0.000 1.023 53 E CB 0.563 30.229 29.700 -0.057 0.000 1.004 53 E HN 0.233 nan 8.360 nan 0.000 0.463 54 L N 3.301 124.450 121.223 -0.123 0.000 2.319 54 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 54 L C -2.077 174.622 176.870 -0.286 0.000 1.005 54 L CA -2.328 52.420 54.840 -0.153 0.000 0.828 54 L CB 1.483 43.458 42.059 -0.141 0.000 1.227 54 L HN 0.320 nan 8.230 nan 0.000 0.415 55 P HA -0.042 nan 4.420 nan 0.000 0.264 55 P C -0.380 176.719 177.300 -0.334 0.000 1.183 55 P CA 0.112 63.053 63.100 -0.265 0.000 0.763 55 P CB 0.356 31.931 31.700 -0.207 0.000 0.807 56 H N 1.799 120.752 119.070 -0.195 0.000 2.913 56 H HA -0.042 4.513 4.556 -0.000 0.000 0.365 56 H C 1.058 176.288 175.328 -0.162 0.000 1.155 56 H CA 0.637 56.542 56.048 -0.239 0.000 1.417 56 H CB 0.239 29.891 29.762 -0.184 0.000 1.386 56 H HN 0.537 nan 8.280 nan 0.000 0.614 57 Y N 0.471 120.792 120.300 0.034 0.000 2.574 57 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 57 Y C 2.286 178.246 175.900 0.101 0.000 1.142 57 Y CA 0.151 58.315 58.100 0.106 0.000 1.314 57 Y CB 0.323 38.770 38.460 -0.023 0.000 0.991 57 Y HN 0.253 nan 8.280 nan 0.000 0.555 58 V N -0.773 119.225 119.914 0.140 0.000 2.871 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 58 V C 2.270 178.396 176.094 0.053 0.000 1.082 58 V CA 1.603 63.939 62.300 0.061 0.000 1.105 58 V CB -0.570 31.235 31.823 -0.029 0.000 0.713 58 V HN 0.521 nan 8.190 nan 0.000 0.473 59 S N -0.737 114.972 115.700 0.016 0.000 2.399 59 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 59 S C 0.871 175.384 174.600 -0.144 0.000 1.022 59 S CA 0.709 58.837 58.200 -0.120 0.000 0.983 59 S CB -0.502 62.536 63.200 -0.270 0.000 0.803 59 S HN 0.532 nan 8.310 nan 0.000 0.480 60 Y N 1.858 122.196 120.300 0.064 0.000 2.298 60 Y HA 0.385 4.935 4.550 -0.000 0.000 0.329 60 Y C 1.899 177.837 175.900 0.064 0.000 1.293 60 Y CA -0.561 57.585 58.100 0.078 0.000 1.388 60 Y CB 0.339 38.880 38.460 0.135 0.000 1.309 60 Y HN 0.019 nan 8.280 nan 0.000 0.544 61 N N 0.419 119.266 118.700 0.244 0.000 2.148 61 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 61 N C -0.164 175.433 175.510 0.145 0.000 1.031 61 N CA 1.166 54.305 53.050 0.149 0.000 0.848 61 N CB 0.095 38.656 38.487 0.123 0.000 1.005 61 N HN 0.584 nan 8.380 nan 0.000 0.427 62 E N 1.324 121.619 120.200 0.158 0.000 2.490 62 E HA 0.179 4.529 4.350 -0.000 0.000 0.232 62 E C -1.611 175.049 176.600 0.100 0.000 1.091 62 E CA -1.794 54.679 56.400 0.121 0.000 1.050 62 E CB 1.192 30.961 29.700 0.115 0.000 1.342 62 E HN 0.258 nan 8.360 nan 0.000 0.454 63 P HA -0.208 nan 4.420 nan 0.000 0.214 63 P C 1.594 178.819 177.300 -0.125 0.000 1.169 63 P CA 0.896 64.050 63.100 0.091 0.000 0.908 63 P CB 0.275 32.022 31.700 0.078 0.000 0.791 64 V N 0.514 120.362 119.914 -0.109 0.000 2.250 64 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 64 V C 2.872 178.977 176.094 0.019 0.000 1.060 64 V CA 2.006 64.246 62.300 -0.099 0.000 1.030 64 V CB -1.476 30.367 31.823 0.033 0.000 0.643 64 V HN 0.029 nan 8.190 nan 0.000 0.445 65 L N -0.237 121.021 121.223 0.059 0.000 2.079 65 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 65 L C 2.418 179.302 176.870 0.023 0.000 1.081 65 L CA 1.240 56.121 54.840 0.068 0.000 0.752 65 L CB -0.739 41.328 42.059 0.014 0.000 0.896 65 L HN 0.273 nan 8.230 nan 0.000 0.433 66 V N -0.816 119.074 119.914 -0.040 0.000 2.515 66 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 66 V C 2.221 178.321 176.094 0.011 0.000 1.058 66 V CA 1.580 63.825 62.300 -0.092 0.000 1.064 66 V CB -0.808 30.804 31.823 -0.351 0.000 0.675 66 V HN 0.285 nan 8.190 nan 0.000 0.461 67 F N 1.119 120.918 119.950 -0.252 0.000 2.010 67 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 67 F C 2.332 178.035 175.800 -0.162 0.000 1.146 67 F CA 1.664 59.477 58.000 -0.311 0.000 1.181 67 F CB -0.859 37.654 39.000 -0.813 0.000 0.965 67 F HN 0.154 nan 8.300 nan 0.000 0.480 68 Y N 0.477 120.703 120.300 -0.124 0.000 2.465 68 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 68 Y C 2.626 178.425 175.900 -0.169 0.000 1.150 68 Y CA 1.355 59.332 58.100 -0.204 0.000 1.293 68 Y CB -0.864 37.563 38.460 -0.054 0.000 0.977 68 Y HN 0.279 nan 8.280 nan 0.000 0.556 69 T N -4.218 110.334 114.554 -0.003 0.000 2.937 69 T HA -0.143 4.206 4.350 -0.000 0.000 0.260 69 T C 1.973 176.624 174.700 -0.081 0.000 1.051 69 T CA 1.178 63.258 62.100 -0.033 0.000 1.141 69 T CB -0.942 67.908 68.868 -0.030 0.000 0.879 69 T HN 0.434 nan 8.240 nan 0.000 0.459 70 T N 1.528 116.020 114.554 -0.104 0.000 2.788 70 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 70 T C 2.005 176.567 174.700 -0.230 0.000 1.044 70 T CA 0.861 62.868 62.100 -0.154 0.000 1.139 70 T CB -0.900 67.915 68.868 -0.089 0.000 0.867 70 T HN 0.347 nan 8.240 nan 0.000 0.454 71 L N 0.133 121.219 121.223 -0.228 0.000 1.961 71 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 71 L C 2.682 179.473 176.870 -0.131 0.000 1.072 71 L CA 1.171 55.892 54.840 -0.197 0.000 0.749 71 L CB -0.853 41.078 42.059 -0.213 0.000 0.889 71 L HN 0.242 nan 8.230 nan 0.000 0.432 72 L N -0.299 120.868 121.223 -0.093 0.000 2.197 72 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 72 L C 2.460 179.286 176.870 -0.074 0.000 1.095 72 L CA 1.701 56.502 54.840 -0.066 0.000 0.764 72 L CB -0.582 41.450 42.059 -0.047 0.000 0.897 72 L HN 0.156 nan 8.230 nan 0.000 0.436 73 S N -0.543 115.098 115.700 -0.097 0.000 2.335 73 S HA -0.116 4.353 4.470 -0.000 0.000 0.216 73 S C 1.877 176.417 174.600 -0.099 0.000 1.032 73 S CA 1.428 59.571 58.200 -0.095 0.000 1.000 73 S CB -0.516 62.615 63.200 -0.115 0.000 0.928 73 S HN 0.483 nan 8.310 nan 0.000 0.434 74 L N 1.511 122.650 121.223 -0.140 0.000 2.034 74 L HA -0.283 4.057 4.340 -0.000 0.000 0.217 74 L C 2.838 179.664 176.870 -0.074 0.000 1.077 74 L CA 1.464 56.230 54.840 -0.124 0.000 0.769 74 L CB -0.974 40.983 42.059 -0.169 0.000 0.890 74 L HN 0.360 nan 8.230 nan 0.000 0.435 75 A N 0.402 123.181 122.820 -0.069 0.000 1.892 75 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 75 A C 2.145 179.705 177.584 -0.039 0.000 1.188 75 A CA 2.176 54.186 52.037 -0.046 0.000 0.631 75 A CB -0.754 18.220 19.000 -0.043 0.000 0.822 75 A HN 0.420 nan 8.150 nan 0.000 0.447 76 I N -0.468 120.077 120.570 -0.043 0.000 2.353 76 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 76 I C 2.262 178.360 176.117 -0.033 0.000 1.119 76 I CA 0.658 61.937 61.300 -0.035 0.000 1.417 76 I CB -0.316 37.663 38.000 -0.035 0.000 1.078 76 I HN 0.267 nan 8.210 nan 0.000 0.421 77 L N 0.505 121.704 121.223 -0.040 0.000 2.043 77 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 77 L C 1.106 177.961 176.870 -0.026 0.000 1.075 77 L CA 1.246 56.065 54.840 -0.035 0.000 0.752 77 L CB -0.650 41.382 42.059 -0.046 0.000 0.891 77 L HN 0.460 nan 8.230 nan 0.000 0.432 78 N N -0.165 118.519 118.700 -0.026 0.000 2.780 78 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 78 N C -0.454 175.048 175.510 -0.013 0.000 1.102 78 N CA 0.679 53.719 53.050 -0.018 0.000 0.697 78 N CB -1.363 37.115 38.487 -0.015 0.000 1.028 78 N HN 0.335 nan 8.380 nan 0.000 0.554 79 D N -0.083 120.309 120.400 -0.014 0.000 2.477 79 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 79 D C 1.350 177.651 176.300 0.002 0.000 1.102 79 D CA -0.452 53.544 54.000 -0.007 0.000 0.901 79 D CB 0.743 41.538 40.800 -0.008 0.000 1.026 79 D HN 0.005 nan 8.370 nan 0.000 0.515 80 V N 4.394 124.311 119.914 0.004 0.000 2.255 80 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 80 V C 2.392 178.498 176.094 0.019 0.000 1.051 80 V CA 1.587 63.894 62.300 0.011 0.000 1.018 80 V CB -0.384 31.444 31.823 0.009 0.000 0.641 80 V HN 0.527 nan 8.190 nan 0.000 0.445 81 K N -0.492 119.917 120.400 0.014 0.000 2.113 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.068 178.683 176.600 0.025 0.000 1.047 81 K CA 1.617 57.913 56.287 0.016 0.000 0.928 81 K CB -0.334 32.171 32.500 0.008 0.000 0.716 81 K HN 0.308 nan 8.250 nan 0.000 0.446 82 L N 1.160 122.399 121.223 0.026 0.000 2.068 82 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 82 L C 1.892 178.810 176.870 0.081 0.000 1.076 82 L CA 1.264 56.129 54.840 0.042 0.000 0.753 82 L CB -0.184 41.888 42.059 0.022 0.000 0.910 82 L HN 0.105 nan 8.230 nan 0.000 0.439 83 I N -0.420 120.188 120.570 0.064 0.000 2.236 83 I HA -0.384 3.786 4.170 -0.000 0.000 0.249 83 I C 2.587 178.792 176.117 0.146 0.000 1.102 83 I CA 1.464 62.822 61.300 0.096 0.000 1.365 83 I CB -0.432 37.599 38.000 0.051 0.000 1.051 83 I HN 0.345 nan 8.210 nan 0.000 0.420 84 R N 0.435 120.997 120.500 0.104 0.000 2.062 84 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 84 R C 2.474 178.858 176.300 0.140 0.000 1.128 84 R CA 1.049 57.214 56.100 0.108 0.000 0.960 84 R CB -0.304 30.039 30.300 0.073 0.000 0.855 84 R HN 0.343 nan 8.270 nan 0.000 0.432 85 R N -0.282 120.281 120.500 0.106 0.000 2.096 85 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 85 R C 2.222 178.618 176.300 0.159 0.000 1.139 85 R CA 2.000 58.147 56.100 0.078 0.000 0.952 85 R CB -0.626 29.699 30.300 0.043 0.000 0.854 85 R HN 0.280 nan 8.270 nan 0.000 0.436 86 Y N 1.267 121.612 120.300 0.075 0.000 2.089 86 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 86 Y C 2.409 178.393 175.900 0.139 0.000 1.139 86 Y CA 1.440 59.596 58.100 0.094 0.000 1.123 86 Y CB -0.678 37.821 38.460 0.066 0.000 0.980 86 Y HN 0.072 nan 8.280 nan 0.000 0.493 87 A N -0.584 122.310 122.820 0.123 0.000 1.986 87 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 87 A C 2.229 179.825 177.584 0.019 0.000 1.171 87 A CA 1.989 54.047 52.037 0.035 0.000 0.640 87 A CB -1.669 17.391 19.000 0.099 0.000 0.811 87 A HN 0.799 nan 8.150 nan 0.000 0.451 88 Y N 0.054 120.328 120.300 -0.043 0.000 2.133 88 Y HA -0.034 4.516 4.550 -0.000 0.000 0.287 88 Y C 2.687 178.559 175.900 -0.046 0.000 1.134 88 Y CA 1.448 59.530 58.100 -0.030 0.000 1.133 88 Y CB -0.350 38.108 38.460 -0.004 0.000 0.987 88 Y HN 0.337 nan 8.280 nan 0.000 0.502 89 A N 0.390 123.363 122.820 0.254 0.000 1.845 89 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 89 A C 2.026 179.591 177.584 -0.031 0.000 1.195 89 A CA 1.957 54.065 52.037 0.117 0.000 0.616 89 A CB -1.121 17.899 19.000 0.033 0.000 0.832 89 A HN 0.580 nan 8.150 nan 0.000 0.443 90 E N 0.056 120.121 120.200 -0.225 0.000 2.233 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 90 E C 1.818 178.534 176.600 0.193 0.000 1.004 90 E CA 1.620 57.942 56.400 -0.131 0.000 0.819 90 E CB -0.333 29.148 29.700 -0.365 0.000 0.738 90 E HN 0.534 nan 8.360 nan 0.000 0.478 91 A N 0.780 123.641 122.820 0.068 0.000 1.854 91 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 91 A C 2.137 179.775 177.584 0.090 0.000 1.192 91 A CA 1.577 53.653 52.037 0.066 0.000 0.611 91 A CB -0.599 18.336 19.000 -0.109 0.000 0.832 91 A HN 0.252 nan 8.150 nan 0.000 0.442 92 K N -0.451 119.956 120.400 0.010 0.000 2.089 92 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 92 K C 2.338 178.987 176.600 0.082 0.000 1.048 92 K CA 1.942 58.249 56.287 0.034 0.000 0.926 92 K CB -0.184 32.352 32.500 0.060 0.000 0.714 92 K HN 0.596 nan 8.250 nan 0.000 0.448 93 Q N 0.111 119.943 119.800 0.053 0.000 2.020 93 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 93 Q C 2.008 178.077 176.000 0.114 0.000 0.982 93 Q CA 1.838 57.625 55.803 -0.027 0.000 0.838 93 Q CB -0.350 28.260 28.738 -0.213 0.000 0.899 93 Q HN 0.397 nan 8.270 nan 0.000 0.423 94 F N 1.070 121.108 119.950 0.147 0.000 2.202 94 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 94 F C 2.660 178.567 175.800 0.178 0.000 1.082 94 F CA 1.501 59.641 58.000 0.233 0.000 1.313 94 F CB -0.100 39.033 39.000 0.222 0.000 1.024 94 F HN 0.114 nan 8.300 nan 0.000 0.495 95 R N 0.153 120.815 120.500 0.270 0.000 2.096 95 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 95 R C 2.358 178.772 176.300 0.190 0.000 1.139 95 R CA 1.923 58.112 56.100 0.148 0.000 0.952 95 R CB -0.963 29.408 30.300 0.118 0.000 0.854 95 R HN 0.316 nan 8.270 nan 0.000 0.436 96 S N 1.810 117.659 115.700 0.249 0.000 2.351 96 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 96 S C 2.068 176.780 174.600 0.186 0.000 1.035 96 S CA 1.173 59.523 58.200 0.251 0.000 1.031 96 S CB -0.650 62.703 63.200 0.256 0.000 0.928 96 S HN 0.224 nan 8.310 nan 0.000 0.433 97 L N 0.772 122.088 121.223 0.154 0.000 2.351 97 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 97 L C 2.279 179.277 176.870 0.213 0.000 1.127 97 L CA 0.873 55.760 54.840 0.077 0.000 0.786 97 L CB -0.703 41.384 42.059 0.047 0.000 0.914 97 L HN 0.312 nan 8.230 nan 0.000 0.443 98 L N -1.754 119.594 121.223 0.209 0.000 2.071 98 L HA -0.119 4.221 4.340 -0.000 0.000 0.201 98 L C 2.636 179.543 176.870 0.062 0.000 1.076 98 L CA 0.565 55.472 54.840 0.113 0.000 0.755 98 L CB -0.732 41.323 42.059 -0.006 0.000 0.915 98 L HN 0.210 nan 8.230 nan 0.000 0.445 99 H N -0.066 119.048 119.070 0.072 0.000 2.437 99 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 99 H C 2.028 177.382 175.328 0.044 0.000 1.121 99 H CA 1.998 58.076 56.048 0.049 0.000 1.255 99 H CB -0.288 29.502 29.762 0.046 0.000 1.366 99 H HN 0.423 nan 8.280 nan 0.000 0.512 100 T N -1.588 113.064 114.554 0.164 0.000 3.144 100 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 100 T C 0.598 175.348 174.700 0.083 0.000 1.089 100 T CA -0.256 61.903 62.100 0.097 0.000 0.989 100 T CB 0.492 69.394 68.868 0.056 0.000 0.992 100 T HN 0.012 nan 8.240 nan 0.000 0.540 101 E N 3.198 123.455 120.200 0.096 0.000 2.280 101 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 101 E C 0.107 176.751 176.600 0.074 0.000 1.064 101 E CA -0.531 55.924 56.400 0.093 0.000 0.900 101 E CB 0.799 30.566 29.700 0.112 0.000 1.123 101 E HN 0.601 nan 8.360 nan 0.000 0.418 102 N N -0.097 118.647 118.700 0.073 0.000 2.459 102 N HA 0.116 4.856 4.740 -0.000 0.000 0.288 102 N C 0.586 176.145 175.510 0.083 0.000 1.186 102 N CA -0.414 52.680 53.050 0.073 0.000 0.917 102 N CB 1.352 39.877 38.487 0.064 0.000 1.219 102 N HN 0.307 nan 8.380 nan 0.000 0.525 103 E N 0.868 121.134 120.200 0.111 0.000 2.028 103 E HA -0.293 4.057 4.350 -0.000 0.000 0.217 103 E C 1.178 177.856 176.600 0.130 0.000 1.039 103 E CA 2.171 58.669 56.400 0.163 0.000 0.882 103 E CB -0.221 29.580 29.700 0.167 0.000 0.794 103 E HN 0.699 nan 8.360 nan 0.000 0.488 104 E N 0.278 120.535 120.200 0.096 0.000 2.236 104 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 104 E C 1.906 178.544 176.600 0.063 0.000 1.028 104 E CA 1.270 57.714 56.400 0.073 0.000 0.827 104 E CB -0.127 29.605 29.700 0.053 0.000 0.735 104 E HN 0.193 nan 8.360 nan 0.000 0.470 105 N N 0.271 119.008 118.700 0.062 0.000 2.109 105 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 105 N C 1.908 177.431 175.510 0.021 0.000 1.034 105 N CA 0.745 53.827 53.050 0.053 0.000 0.846 105 N CB -0.286 38.246 38.487 0.075 0.000 1.010 105 N HN 0.118 nan 8.380 nan 0.000 0.425 106 L N 0.555 121.785 121.223 0.013 0.000 2.012 106 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 106 L C 2.118 178.964 176.870 -0.040 0.000 1.073 106 L CA 0.968 55.779 54.840 -0.049 0.000 0.748 106 L CB -0.589 41.420 42.059 -0.083 0.000 0.891 106 L HN 0.128 nan 8.230 nan 0.000 0.431 107 L N -0.429 120.819 121.223 0.041 0.000 2.187 107 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 107 L C 2.574 179.459 176.870 0.025 0.000 1.100 107 L CA 0.929 55.814 54.840 0.074 0.000 0.765 107 L CB -0.315 41.832 42.059 0.147 0.000 0.904 107 L HN 0.260 nan 8.230 nan 0.000 0.437 108 E N 0.552 120.761 120.200 0.015 0.000 2.042 108 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 108 E C 2.060 178.647 176.600 -0.020 0.000 0.974 108 E CA 1.184 57.588 56.400 0.006 0.000 0.806 108 E CB -0.187 29.526 29.700 0.022 0.000 0.769 108 E HN 0.379 nan 8.360 nan 0.000 0.451 109 I N 1.216 121.757 120.570 -0.048 0.000 2.335 109 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 109 I C 2.364 178.416 176.117 -0.109 0.000 1.129 109 I CA 1.405 62.653 61.300 -0.086 0.000 1.402 109 I CB -0.448 37.440 38.000 -0.186 0.000 1.069 109 I HN 0.133 nan 8.210 nan 0.000 0.424 110 S N 0.969 116.601 115.700 -0.114 0.000 2.338 110 S HA -0.263 4.207 4.470 -0.000 0.000 0.218 110 S C 2.076 176.609 174.600 -0.111 0.000 1.032 110 S CA 1.152 59.267 58.200 -0.142 0.000 0.999 110 S CB -0.597 62.529 63.200 -0.124 0.000 0.905 110 S HN 0.398 nan 8.310 nan 0.000 0.439 111 K N 0.944 121.308 120.400 -0.059 0.000 2.228 111 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 111 K C 2.048 178.625 176.600 -0.039 0.000 1.045 111 K CA 1.416 57.681 56.287 -0.035 0.000 0.931 111 K CB -0.376 32.119 32.500 -0.009 0.000 0.727 111 K HN 0.490 nan 8.250 nan 0.000 0.458 112 L N 0.133 121.330 121.223 -0.042 0.000 2.162 112 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 112 L C 1.953 178.784 176.870 -0.065 0.000 1.086 112 L CA 0.552 55.377 54.840 -0.025 0.000 0.778 112 L CB -0.123 41.945 42.059 0.014 0.000 0.928 112 L HN 0.136 nan 8.230 nan 0.000 0.446 113 L N -0.483 120.663 121.223 -0.130 0.000 2.650 113 L HA -0.021 4.319 4.340 -0.000 0.000 0.235 113 L C -0.234 176.527 176.870 -0.182 0.000 1.149 113 L CA 0.102 54.820 54.840 -0.204 0.000 0.887 113 L CB -0.354 41.526 42.059 -0.299 0.000 1.021 113 L HN 0.252 nan 8.230 nan 0.000 0.441 114 D N 1.078 121.403 120.400 -0.126 0.000 2.848 114 D HA -0.148 4.492 4.640 -0.000 0.000 0.245 114 D C -0.627 175.589 176.300 -0.139 0.000 1.122 114 D CA 0.797 54.742 54.000 -0.091 0.000 0.769 114 D CB -0.919 39.844 40.800 -0.061 0.000 1.025 114 D HN 0.166 nan 8.370 nan 0.000 0.423 115 L N 0.834 121.956 121.223 -0.168 0.000 2.406 115 L HA 0.237 4.577 4.340 -0.000 0.000 0.270 115 L C 1.025 177.880 176.870 -0.026 0.000 0.982 115 L CA -0.752 53.924 54.840 -0.274 0.000 0.843 115 L CB 1.721 43.497 42.059 -0.471 0.000 1.225 115 L HN -0.160 nan 8.230 nan 0.000 0.412 116 K N 4.861 125.369 120.400 0.179 0.000 3.233 116 K HA 0.286 4.606 4.320 -0.000 0.000 0.283 116 K C -0.309 176.400 176.600 0.182 0.000 1.209 116 K CA 0.231 56.618 56.287 0.167 0.000 1.197 116 K CB -0.541 32.064 32.500 0.176 0.000 1.431 116 K HN 0.477 nan 8.250 nan 0.000 0.326 117 I N 1.483 122.128 120.570 0.124 0.000 2.312 117 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 117 I C -0.103 176.094 176.117 0.134 0.000 1.008 117 I CA -0.741 60.643 61.300 0.139 0.000 1.226 117 I CB 0.849 38.906 38.000 0.096 0.000 1.371 117 I HN 0.195 nan 8.210 nan 0.000 0.468 118 N N 5.621 124.393 118.700 0.121 0.000 3.124 118 N HA 0.607 5.347 4.740 -0.000 0.000 0.350 118 N C -0.560 175.003 175.510 0.089 0.000 1.411 118 N CA -0.973 52.133 53.050 0.094 0.000 0.729 118 N CB 0.777 39.258 38.487 -0.010 0.000 1.379 118 N HN 0.405 nan 8.380 nan 0.000 0.599 119 R N -0.848 119.612 120.500 -0.068 0.000 2.854 119 R HA 0.805 5.145 4.340 -0.000 0.000 0.271 119 R C -1.025 175.176 176.300 -0.164 0.000 0.994 119 R CA -0.689 55.269 56.100 -0.236 0.000 0.945 119 R CB 1.451 31.535 30.300 -0.360 0.000 1.194 119 R HN 0.836 nan 8.270 nan 0.000 0.476 120 c N -1.623 116.894 118.600 -0.138 0.000 3.320 120 c HA 0.372 4.942 4.570 -0.000 0.000 0.335 120 c C -1.089 173.021 174.090 0.034 0.000 1.430 120 c CA -1.326 54.980 56.329 -0.038 0.000 1.271 120 c CB 1.126 43.624 42.510 -0.019 0.000 1.609 120 c HN 0.700 nan 8.230 nan 0.000 0.457 121 D N 3.516 123.956 120.400 0.067 0.000 2.419 121 D HA 0.176 4.816 4.640 -0.000 0.000 0.281 121 D C -1.670 174.685 176.300 0.091 0.000 1.398 121 D CA 0.186 54.221 54.000 0.058 0.000 1.047 121 D CB -0.032 40.800 40.800 0.055 0.000 1.115 121 D HN 0.490 nan 8.370 nan 0.000 0.540 122 P HA -0.031 nan 4.420 nan 0.000 0.267 122 P C -0.102 177.196 177.300 -0.005 0.000 1.195 122 P CA 0.073 63.215 63.100 0.071 0.000 0.773 122 P CB 0.773 32.486 31.700 0.022 0.000 0.837 123 I N 1.594 122.133 120.570 -0.052 0.000 2.433 123 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 123 I C 0.649 176.776 176.117 0.016 0.000 1.001 123 I CA -0.606 60.630 61.300 -0.107 0.000 1.119 123 I CB 1.816 39.620 38.000 -0.326 0.000 1.289 123 I HN 0.116 nan 8.210 nan 0.000 0.438 124 K N 6.158 126.573 120.400 0.025 0.000 2.203 124 K HA 0.794 5.114 4.320 -0.000 0.000 0.251 124 K C -1.046 175.639 176.600 0.142 0.000 0.944 124 K CA -0.551 55.741 56.287 0.008 0.000 0.829 124 K CB 2.084 34.564 32.500 -0.032 0.000 1.125 124 K HN 0.516 nan 8.250 nan 0.000 0.430 125 F N -1.348 118.591 119.950 -0.018 0.000 3.215 125 F HA 0.440 4.967 4.527 -0.000 0.000 0.326 125 F C -1.230 174.612 175.800 0.071 0.000 1.189 125 F CA -1.308 56.703 58.000 0.019 0.000 0.905 125 F CB 0.503 39.502 39.000 -0.002 0.000 1.485 125 F HN 0.428 nan 8.300 nan 0.000 0.508 134 I N 5.900 126.184 120.570 -0.478 0.000 2.525 134 I HA 0.481 4.650 4.170 -0.000 0.000 0.301 134 I C -0.352 175.423 176.117 -0.569 0.000 0.992 134 I CA -0.314 60.667 61.300 -0.532 0.000 1.162 134 I CB 2.016 39.608 38.000 -0.680 0.000 1.332 134 I HN 0.565 nan 8.210 nan 0.000 0.458 135 Q N 4.722 124.353 119.800 -0.281 0.000 2.501 135 Q HA 0.705 5.045 4.340 -0.000 0.000 0.288 135 Q C -1.863 174.148 176.000 0.018 0.000 1.051 135 Q CA -1.265 54.465 55.803 -0.123 0.000 0.788 135 Q CB 2.835 31.531 28.738 -0.070 0.000 1.469 135 Q HN 0.436 nan 8.270 nan 0.000 0.416 136 K N 0.450 120.918 120.400 0.114 0.000 2.525 136 K HA 0.231 4.551 4.320 -0.000 0.000 0.254 136 K C -0.690 176.059 176.600 0.249 0.000 0.934 136 K CA -0.533 55.886 56.287 0.221 0.000 0.802 136 K CB 2.370 35.059 32.500 0.315 0.000 1.295 136 K HN 0.845 nan 8.250 nan 0.000 0.433 137 E N 1.767 122.075 120.200 0.179 0.000 2.465 137 E HA 0.150 4.500 4.350 -0.000 0.000 0.209 137 E C -0.757 175.752 176.600 -0.152 0.000 0.951 137 E CA -0.036 56.359 56.400 -0.008 0.000 0.997 137 E CB 0.467 30.033 29.700 -0.223 0.000 1.025 137 E HN 0.390 nan 8.360 nan 0.000 0.500 138 F N 1.498 121.500 119.950 0.088 0.000 2.408 138 F HA 0.289 4.816 4.527 -0.000 0.000 0.344 138 F C 0.148 175.885 175.800 -0.105 0.000 1.112 138 F CA -0.938 57.067 58.000 0.007 0.000 1.096 138 F CB 0.959 39.986 39.000 0.045 0.000 1.129 138 F HN 0.038 nan 8.300 nan 0.000 0.486 139 c N 2.190 120.743 118.600 -0.078 0.000 2.441 139 c HA 0.935 5.505 4.570 -0.000 0.000 0.318 139 c C -0.532 173.542 174.090 -0.026 0.000 1.222 139 c CA -1.145 55.014 56.329 -0.282 0.000 1.474 139 c CB 0.270 42.317 42.510 -0.771 0.000 2.125 139 c HN 0.599 nan 8.230 nan 0.000 0.479 140 V N 1.510 121.513 119.914 0.149 0.000 2.715 140 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 140 V C -0.123 176.235 176.094 0.440 0.000 1.054 140 V CA -0.279 62.203 62.300 0.303 0.000 0.928 140 V CB 1.558 33.611 31.823 0.383 0.000 1.007 140 V HN 0.989 nan 8.190 nan 0.000 0.437 141 H N 2.777 122.066 119.070 0.365 0.000 2.886 141 H HA 0.120 4.676 4.556 -0.000 0.000 0.329 141 H C 0.912 176.256 175.328 0.027 0.000 1.044 141 H CA 0.020 56.179 56.048 0.185 0.000 1.456 141 H CB 0.612 30.397 29.762 0.039 0.000 1.464 141 H HN 0.605 nan 8.280 nan 0.000 0.573 142 F N 4.254 123.950 119.950 -0.423 0.000 2.192 142 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 142 F C 1.234 176.984 175.800 -0.083 0.000 1.079 142 F CA 1.214 59.082 58.000 -0.219 0.000 1.303 142 F CB -0.514 38.306 39.000 -0.300 0.000 1.024 142 F HN 0.462 nan 8.300 nan 0.000 0.494 143 I N 0.987 120.993 120.570 -0.940 0.000 2.202 143 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 143 I C 2.119 178.075 176.117 -0.267 0.000 1.091 143 I CA 1.597 62.562 61.300 -0.558 0.000 1.368 143 I CB -0.865 36.881 38.000 -0.424 0.000 1.058 143 I HN 0.180 nan 8.210 nan 0.000 0.410 144 D N 0.512 120.763 120.400 -0.250 0.000 2.084 144 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 144 D C 2.007 177.841 176.300 -0.777 0.000 0.990 144 D CA 1.457 55.141 54.000 -0.527 0.000 0.826 144 D CB -0.534 40.039 40.800 -0.379 0.000 0.971 144 D HN 0.328 nan 8.370 nan 0.000 0.453 145 Y N 1.691 121.743 120.300 -0.414 0.000 2.102 145 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 145 Y C 2.320 178.146 175.900 -0.123 0.000 1.178 145 Y CA 1.516 59.516 58.100 -0.168 0.000 1.146 145 Y CB -0.476 38.017 38.460 0.054 0.000 0.968 145 Y HN -0.084 nan 8.280 nan 0.000 0.504 146 L N 0.396 121.648 121.223 0.048 0.000 2.131 146 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 146 L C 2.635 179.420 176.870 -0.141 0.000 1.092 146 L CA 1.865 56.715 54.840 0.018 0.000 0.759 146 L CB -0.548 41.578 42.059 0.112 0.000 0.903 146 L HN 0.201 nan 8.230 nan 0.000 0.435 147 K N -0.247 120.007 120.400 -0.243 0.000 2.062 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 147 K C 2.161 178.690 176.600 -0.119 0.000 1.051 147 K CA 1.383 57.546 56.287 -0.207 0.000 0.941 147 K CB -0.185 32.149 32.500 -0.276 0.000 0.719 147 K HN 0.308 nan 8.250 nan 0.000 0.440 148 Y N 0.451 120.615 120.300 -0.227 0.000 2.220 148 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 148 Y C 2.245 177.888 175.900 -0.428 0.000 1.129 148 Y CA 0.945 58.859 58.100 -0.310 0.000 1.161 148 Y CB -0.079 38.188 38.460 -0.321 0.000 0.997 148 Y HN 0.219 nan 8.280 nan 0.000 0.522 149 T N -1.751 112.563 114.554 -0.400 0.000 3.272 149 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 149 T C 1.034 175.594 174.700 -0.234 0.000 1.082 149 T CA -0.125 61.697 62.100 -0.463 0.000 0.968 149 T CB -0.195 68.324 68.868 -0.582 0.000 1.015 149 T HN 0.156 nan 8.240 nan 0.000 0.563 150 K N 1.085 121.386 120.400 -0.165 0.000 2.643 150 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 150 K C 0.286 176.842 176.600 -0.073 0.000 1.027 150 K CA 0.600 56.833 56.287 -0.089 0.000 1.033 150 K CB 0.072 32.532 32.500 -0.067 0.000 0.827 150 K HN 0.358 nan 8.250 nan 0.000 0.500 151 D N -0.820 119.518 120.400 -0.104 0.000 2.412 151 D HA 0.055 4.695 4.640 -0.000 0.000 0.326 151 D C 0.018 176.277 176.300 -0.069 0.000 1.209 151 D CA -0.085 53.872 54.000 -0.071 0.000 0.876 151 D CB 0.528 41.283 40.800 -0.074 0.000 1.344 151 D HN 0.074 nan 8.370 nan 0.000 0.503 152 L N 1.472 122.619 121.223 -0.128 0.000 2.476 152 L HA 0.175 4.515 4.340 -0.000 0.000 0.264 152 L C 1.338 178.262 176.870 0.090 0.000 1.224 152 L CA 0.122 54.908 54.840 -0.090 0.000 0.821 152 L CB 0.679 42.503 42.059 -0.392 0.000 1.101 152 L HN -0.319 nan 8.230 nan 0.000 0.488 153 K N 0.706 121.215 120.400 0.181 0.000 2.400 153 K HA -0.004 4.316 4.320 -0.000 0.000 0.253 153 K C 1.117 177.852 176.600 0.226 0.000 1.076 153 K CA -0.179 56.218 56.287 0.182 0.000 0.887 153 K CB 0.201 32.804 32.500 0.172 0.000 1.168 153 K HN 0.507 nan 8.250 nan 0.000 0.505 154 E N 0.996 121.293 120.200 0.162 0.000 2.265 154 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 154 E C 0.877 177.559 176.600 0.136 0.000 0.996 154 E CA 0.738 57.221 56.400 0.138 0.000 0.832 154 E CB 0.007 29.760 29.700 0.088 0.000 0.756 154 E HN 0.373 nan 8.360 nan 0.000 0.491 155 D N -0.451 120.021 120.400 0.120 0.000 2.378 155 D HA -0.127 4.513 4.640 -0.000 0.000 0.222 155 D C 0.670 176.885 176.300 -0.143 0.000 0.980 155 D CA 0.752 54.721 54.000 -0.051 0.000 0.907 155 D CB -0.046 40.653 40.800 -0.169 0.000 0.899 155 D HN 0.387 nan 8.370 nan 0.000 0.527 156 W N 1.171 122.537 121.300 0.109 0.000 3.127 156 W HA 0.186 4.846 4.660 -0.000 0.000 0.344 156 W C 0.586 177.243 176.519 0.230 0.000 1.151 156 W CA -0.582 56.874 57.345 0.185 0.000 1.765 156 W CB 0.289 29.836 29.460 0.145 0.000 1.085 156 W HN -0.375 nan 8.180 nan 0.000 0.596 157 K N 1.818 122.403 120.400 0.308 0.000 2.491 157 K HA -0.082 4.238 4.320 -0.000 0.000 0.279 157 K C 1.129 177.844 176.600 0.191 0.000 1.026 157 K CA -0.289 56.135 56.287 0.227 0.000 1.070 157 K CB 0.728 33.310 32.500 0.137 0.000 0.887 157 K HN -0.041 nan 8.250 nan 0.000 0.481 158 L N 4.050 125.390 121.223 0.196 0.000 2.085 158 L HA -0.359 3.981 4.340 -0.000 0.000 0.218 158 L C 2.193 179.070 176.870 0.011 0.000 1.080 158 L CA 2.313 57.201 54.840 0.080 0.000 0.776 158 L CB -0.745 41.356 42.059 0.071 0.000 0.891 158 L HN 0.861 nan 8.230 nan 0.000 0.437 159 S N -1.651 114.063 115.700 0.023 0.000 2.383 159 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 159 S C 2.058 176.653 174.600 -0.008 0.000 1.030 159 S CA 0.992 59.191 58.200 -0.002 0.000 1.002 159 S CB -1.495 61.709 63.200 0.008 0.000 0.829 159 S HN 0.525 nan 8.310 nan 0.000 0.467 160 G N 1.645 110.451 108.800 0.011 0.000 2.408 160 G HA2 0.034 3.994 3.960 -0.000 0.000 0.215 160 G HA3 0.034 3.994 3.960 -0.000 0.000 0.215 160 G C 0.889 175.779 174.900 -0.016 0.000 1.156 160 G CA 0.170 45.269 45.100 -0.002 0.000 0.793 160 G HN 0.351 nan 8.290 nan 0.000 0.535 161 Q N -0.291 119.498 119.800 -0.018 0.000 2.870 161 Q HA 0.411 4.751 4.340 -0.000 0.000 0.193 161 Q C -0.264 175.707 176.000 -0.049 0.000 1.148 161 Q CA 0.084 55.860 55.803 -0.044 0.000 1.212 161 Q CB 0.482 29.135 28.738 -0.142 0.000 1.290 161 Q HN 0.286 nan 8.270 nan 0.000 0.686 162 I N 0.870 121.424 120.570 -0.027 0.000 2.497 162 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 162 I C -0.738 175.422 176.117 0.072 0.000 1.060 162 I CA -0.158 61.133 61.300 -0.016 0.000 1.071 162 I CB 1.146 39.126 38.000 -0.033 0.000 1.216 162 I HN 0.224 nan 8.210 nan 0.000 0.442 163 L N 5.048 126.293 121.223 0.037 0.000 2.448 163 L HA 0.596 4.936 4.340 -0.000 0.000 0.258 163 L C -0.706 176.289 176.870 0.209 0.000 1.104 163 L CA -0.793 54.110 54.840 0.105 0.000 0.800 163 L CB 1.201 43.238 42.059 -0.037 0.000 1.241 163 L HN 0.552 nan 8.230 nan 0.000 0.472 164 H N 0.283 119.434 119.070 0.135 0.000 3.163 164 H HA 0.135 4.691 4.556 -0.000 0.000 0.298 164 H C -0.834 174.606 175.328 0.186 0.000 1.187 164 H CA -0.935 55.188 56.048 0.124 0.000 1.525 164 H CB 0.497 30.311 29.762 0.087 0.000 2.172 164 H HN 0.520 nan 8.280 nan 0.000 0.397 165 K N 3.444 123.663 120.400 -0.301 0.000 3.104 165 K HA -0.256 4.064 4.320 -0.000 0.000 0.285 165 K C 0.945 177.491 176.600 -0.090 0.000 1.136 165 K CA 1.339 57.519 56.287 -0.178 0.000 0.842 165 K CB -1.467 30.947 32.500 -0.144 0.000 1.217 165 K HN 1.221 nan 8.250 nan 0.000 0.467 166 G N -1.353 107.366 108.800 -0.135 0.000 2.231 166 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.206 166 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.206 166 G C -0.357 174.238 174.900 -0.509 0.000 0.996 166 G CA 0.004 44.917 45.100 -0.311 0.000 0.645 166 G HN 0.194 nan 8.290 nan 0.000 0.498 167 Y N 0.424 120.802 120.300 0.130 0.000 2.377 167 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 167 Y C 0.566 176.517 175.900 0.086 0.000 1.011 167 Y CA -1.125 57.016 58.100 0.067 0.000 1.093 167 Y CB 2.109 40.551 38.460 -0.030 0.000 1.201 167 Y HN 0.069 nan 8.280 nan 0.000 0.455 168 V N 4.076 124.081 119.914 0.153 0.000 2.455 168 V HA 0.077 4.196 4.120 -0.000 0.000 0.273 168 V C -0.562 175.592 176.094 0.100 0.000 1.045 168 V CA -0.779 61.560 62.300 0.066 0.000 0.976 168 V CB -0.727 30.978 31.823 -0.196 0.000 0.993 168 V HN 0.544 nan 8.190 nan 0.000 0.475 169 Y N 5.398 125.771 120.300 0.122 0.000 2.304 169 Y HA 0.627 5.177 4.550 -0.000 0.000 0.328 169 Y C 0.227 176.233 175.900 0.177 0.000 1.123 169 Y CA -0.252 57.946 58.100 0.164 0.000 1.218 169 Y CB 1.071 39.618 38.460 0.145 0.000 1.207 169 Y HN 0.467 nan 8.280 nan 0.000 0.495 170 L N 2.774 124.191 121.223 0.323 0.000 2.350 170 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 170 L C -0.959 176.114 176.870 0.339 0.000 1.015 170 L CA -1.232 53.787 54.840 0.299 0.000 0.821 170 L CB 2.196 44.425 42.059 0.284 0.000 1.370 170 L HN 0.605 nan 8.230 nan 0.000 0.416 171 D N -0.926 119.619 120.400 0.243 0.000 2.326 171 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 171 D C 0.455 176.850 176.300 0.158 0.000 1.023 171 D CA -0.794 53.347 54.000 0.235 0.000 0.966 171 D CB 1.240 42.124 40.800 0.140 0.000 1.156 171 D HN 0.338 nan 8.370 nan 0.000 0.494 172 K N 0.091 120.590 120.400 0.165 0.000 2.077 172 K HA -0.214 4.106 4.320 -0.000 0.000 0.213 172 K C 1.460 178.042 176.600 -0.030 0.000 1.051 172 K CA 1.592 57.878 56.287 -0.002 0.000 0.929 172 K CB -0.341 32.220 32.500 0.102 0.000 0.715 172 K HN 0.444 nan 8.250 nan 0.000 0.451 173 N N 1.035 119.766 118.700 0.052 0.000 2.223 173 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 173 N C 1.842 177.392 175.510 0.067 0.000 1.016 173 N CA 1.244 54.340 53.050 0.075 0.000 0.863 173 N CB -0.069 38.485 38.487 0.112 0.000 0.983 173 N HN 0.395 nan 8.380 nan 0.000 0.429 174 Q N 0.212 120.055 119.800 0.071 0.000 2.083 174 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 174 Q C 2.081 178.212 176.000 0.218 0.000 0.969 174 Q CA 0.514 56.408 55.803 0.153 0.000 0.838 174 Q CB -0.068 28.744 28.738 0.123 0.000 0.900 174 Q HN 0.167 nan 8.270 nan 0.000 0.436 175 L N 0.880 122.110 121.223 0.011 0.000 2.042 175 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 175 L C 1.875 178.668 176.870 -0.128 0.000 1.076 175 L CA 1.682 56.437 54.840 -0.142 0.000 0.749 175 L CB -0.486 41.261 42.059 -0.521 0.000 0.893 175 L HN 0.200 nan 8.230 nan 0.000 0.432 176 I N -0.397 120.097 120.570 -0.127 0.000 2.226 176 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 176 I C 2.496 178.560 176.117 -0.088 0.000 1.100 176 I CA 1.332 62.536 61.300 -0.160 0.000 1.374 176 I CB -0.979 36.857 38.000 -0.274 0.000 1.057 176 I HN 0.418 nan 8.210 nan 0.000 0.413 177 G N 0.791 109.626 108.800 0.059 0.000 2.469 177 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 177 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 177 G C 1.699 176.561 174.900 -0.063 0.000 1.136 177 G CA 0.694 45.891 45.100 0.161 0.000 0.759 177 G HN 0.269 nan 8.290 nan 0.000 0.562 178 L N 0.114 121.270 121.223 -0.112 0.000 2.005 178 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 178 L C 2.921 179.610 176.870 -0.302 0.000 1.072 178 L CA 0.791 55.442 54.840 -0.314 0.000 0.744 178 L CB -0.385 41.541 42.059 -0.221 0.000 0.895 178 L HN 0.185 nan 8.230 nan 0.000 0.433 179 I N 0.109 120.528 120.570 -0.252 0.000 2.151 179 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 179 I C 2.798 178.754 176.117 -0.269 0.000 1.080 179 I CA 1.435 62.571 61.300 -0.274 0.000 1.339 179 I CB -0.681 37.174 38.000 -0.241 0.000 1.039 179 I HN 0.268 nan 8.210 nan 0.000 0.409 180 A N 0.106 122.800 122.820 -0.210 0.000 1.978 180 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 180 A C 2.215 179.661 177.584 -0.230 0.000 1.170 180 A CA 1.819 53.746 52.037 -0.183 0.000 0.636 180 A CB -0.433 18.491 19.000 -0.126 0.000 0.810 180 A HN 0.354 nan 8.150 nan 0.000 0.448 181 E N 0.307 120.347 120.200 -0.267 0.000 2.016 181 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 181 E C 2.430 178.865 176.600 -0.275 0.000 0.985 181 E CA 1.332 57.562 56.400 -0.285 0.000 0.802 181 E CB -0.557 28.925 29.700 -0.363 0.000 0.762 181 E HN 0.517 nan 8.360 nan 0.000 0.448 182 S N 0.688 116.199 115.700 -0.315 0.000 2.369 182 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 182 S C 2.155 176.560 174.600 -0.325 0.000 1.043 182 S CA 1.602 59.609 58.200 -0.321 0.000 1.074 182 S CB -0.504 62.471 63.200 -0.375 0.000 0.962 182 S HN 0.243 nan 8.310 nan 0.000 0.433 183 I N 1.744 122.078 120.570 -0.394 0.000 2.151 183 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 183 I C 2.511 178.453 176.117 -0.292 0.000 1.080 183 I CA 1.595 62.613 61.300 -0.471 0.000 1.339 183 I CB -0.348 37.316 38.000 -0.561 0.000 1.039 183 I HN 0.282 nan 8.210 nan 0.000 0.409 184 K N 0.808 121.075 120.400 -0.223 0.000 2.044 184 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 184 K C 2.106 178.645 176.600 -0.102 0.000 1.049 184 K CA 2.293 58.497 56.287 -0.139 0.000 0.927 184 K CB -0.055 32.358 32.500 -0.146 0.000 0.713 184 K HN 0.354 nan 8.250 nan 0.000 0.443 185 S N 0.715 116.336 115.700 -0.131 0.000 2.371 185 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 185 S C 1.780 176.324 174.600 -0.094 0.000 1.036 185 S CA 1.126 59.268 58.200 -0.097 0.000 0.965 185 S CB -0.284 62.852 63.200 -0.107 0.000 0.845 185 S HN 0.330 nan 8.310 nan 0.000 0.475 186 K N 1.964 122.275 120.400 -0.148 0.000 2.089 186 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 186 K C 1.760 178.319 176.600 -0.069 0.000 1.048 186 K CA 1.436 57.638 56.287 -0.142 0.000 0.926 186 K CB -0.674 31.665 32.500 -0.268 0.000 0.714 186 K HN 0.400 nan 8.250 nan 0.000 0.448 187 I N -0.070 120.469 120.570 -0.053 0.000 2.090 187 I HA -0.307 3.863 4.170 -0.000 0.000 0.236 187 I C 2.102 178.238 176.117 0.031 0.000 1.064 187 I CA 1.424 62.745 61.300 0.034 0.000 1.324 187 I CB -0.457 37.592 38.000 0.081 0.000 1.044 187 I HN -0.000 nan 8.210 nan 0.000 0.399 188 V N 0.887 120.815 119.914 0.023 0.000 2.278 188 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 188 V C 2.353 178.452 176.094 0.008 0.000 1.062 188 V CA 2.243 64.556 62.300 0.022 0.000 1.038 188 V CB -0.984 30.848 31.823 0.014 0.000 0.646 188 V HN 0.469 nan 8.190 nan 0.000 0.447 189 E N -0.263 119.934 120.200 -0.004 0.000 2.085 189 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 189 E C 2.209 178.812 176.600 0.004 0.000 0.994 189 E CA 1.728 58.124 56.400 -0.005 0.000 0.801 189 E CB -0.275 29.415 29.700 -0.016 0.000 0.743 189 E HN 0.603 nan 8.360 nan 0.000 0.453 190 M N 0.249 119.858 119.600 0.015 0.000 2.175 190 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 190 M C 2.227 178.534 176.300 0.013 0.000 1.063 190 M CA 1.263 56.580 55.300 0.029 0.000 1.119 190 M CB -0.231 32.409 32.600 0.067 0.000 1.377 190 M HN 0.087 nan 8.290 nan 0.000 0.415 191 I N -0.371 120.201 120.570 0.004 0.000 2.756 191 I HA -0.201 3.969 4.170 -0.000 0.000 0.262 191 I C 2.373 178.484 176.117 -0.010 0.000 1.225 191 I CA 0.809 62.103 61.300 -0.010 0.000 1.472 191 I CB -0.454 37.542 38.000 -0.008 0.000 1.094 191 I HN 0.294 nan 8.210 nan 0.000 0.454 192 R N 1.497 121.994 120.500 -0.004 0.000 2.064 192 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 192 R C -0.441 175.853 176.300 -0.009 0.000 1.144 192 R CA 1.500 57.596 56.100 -0.006 0.000 0.932 192 R CB -1.539 28.759 30.300 -0.004 0.000 0.833 192 R HN 0.285 nan 8.270 nan 0.000 0.429 193 P HA -0.094 nan 4.420 nan 0.000 0.239 193 P C 0.789 178.079 177.300 -0.016 0.000 1.184 193 P CA 1.046 64.139 63.100 -0.012 0.000 0.760 193 P CB -0.056 31.638 31.700 -0.010 0.000 0.884 194 L N -0.490 120.723 121.223 -0.018 0.000 2.465 194 L HA 0.007 4.347 4.340 -0.000 0.000 0.224 194 L C 1.133 177.988 176.870 -0.025 0.000 1.145 194 L CA 0.609 55.435 54.840 -0.024 0.000 0.834 194 L CB -0.746 41.297 42.059 -0.028 0.000 0.944 194 L HN 0.019 nan 8.230 nan 0.000 0.451 195 N N 1.044 119.732 118.700 -0.021 0.000 2.878 195 N HA 0.057 4.797 4.740 -0.000 0.000 0.282 195 N C 1.405 176.904 175.510 -0.019 0.000 1.284 195 N CA 0.088 53.127 53.050 -0.019 0.000 1.053 195 N CB 0.476 38.954 38.487 -0.016 0.000 1.382 195 N HN 0.407 nan 8.380 nan 0.000 0.529 196 L N 0.514 121.724 121.223 -0.021 0.000 2.079 196 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 196 L C 1.473 178.332 176.870 -0.018 0.000 1.081 196 L CA 1.099 55.927 54.840 -0.020 0.000 0.752 196 L CB -0.223 41.822 42.059 -0.024 0.000 0.896 196 L HN 0.303 nan 8.230 nan 0.000 0.433 197 K N -1.054 119.335 120.400 -0.018 0.000 3.610 197 K HA -0.235 4.085 4.320 -0.000 0.000 0.283 197 K C 0.727 177.317 176.600 -0.016 0.000 1.210 197 K CA 1.613 57.891 56.287 -0.016 0.000 1.026 197 K CB -1.156 31.336 32.500 -0.014 0.000 1.295 197 K HN 0.488 nan 8.250 nan 0.000 0.468 198 E N 0.971 121.160 120.200 -0.017 0.000 2.359 198 E HA 0.158 4.508 4.350 -0.000 0.000 0.187 198 E C 0.458 177.047 176.600 -0.018 0.000 1.081 198 E CA -0.020 56.370 56.400 -0.017 0.000 0.929 198 E CB 0.003 29.693 29.700 -0.017 0.000 1.086 198 E HN 0.319 nan 8.360 nan 0.000 0.462 199 I N 1.660 122.219 120.570 -0.019 0.000 2.764 199 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 199 I C -1.929 174.178 176.117 -0.016 0.000 1.045 199 I CA -2.099 59.189 61.300 -0.020 0.000 1.340 199 I CB 0.465 38.453 38.000 -0.022 0.000 1.436 199 I HN -0.182 nan 8.210 nan 0.000 0.567 200 P HA 0.191 nan 4.420 nan 0.000 0.284 200 P C -0.015 177.278 177.300 -0.012 0.000 1.253 200 P CA -0.377 62.715 63.100 -0.013 0.000 0.800 200 P CB 0.766 32.459 31.700 -0.013 0.000 0.961 201 E N 1.576 121.770 120.200 -0.010 0.000 2.130 201 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 201 E C 1.178 177.772 176.600 -0.009 0.000 0.998 201 E CA 1.377 57.771 56.400 -0.010 0.000 0.806 201 E CB -0.088 29.607 29.700 -0.008 0.000 0.738 201 E HN 0.491 nan 8.360 nan 0.000 0.459 202 K N 0.262 120.657 120.400 -0.009 0.000 2.148 202 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 202 K C 2.080 178.675 176.600 -0.010 0.000 1.050 202 K CA 0.637 56.919 56.287 -0.008 0.000 0.942 202 K CB -0.038 32.458 32.500 -0.007 0.000 0.724 202 K HN 0.042 nan 8.250 nan 0.000 0.446 203 L N 2.005 123.221 121.223 -0.012 0.000 2.095 203 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 203 L C 2.226 179.086 176.870 -0.016 0.000 1.080 203 L CA 1.707 56.538 54.840 -0.015 0.000 0.759 203 L CB -0.506 41.542 42.059 -0.018 0.000 0.914 203 L HN 0.014 nan 8.230 nan 0.000 0.439 204 K N -0.371 120.019 120.400 -0.016 0.000 1.987 204 K HA -0.231 4.089 4.320 -0.000 0.000 0.216 204 K C 2.146 178.738 176.600 -0.015 0.000 1.051 204 K CA 2.348 58.625 56.287 -0.017 0.000 0.942 204 K CB -0.368 32.123 32.500 -0.015 0.000 0.722 204 K HN 0.559 nan 8.250 nan 0.000 0.444 205 S N 1.108 116.801 115.700 -0.012 0.000 2.387 205 S HA -0.197 4.272 4.470 -0.000 0.000 0.230 205 S C 1.997 176.591 174.600 -0.010 0.000 1.035 205 S CA 1.307 59.502 58.200 -0.010 0.000 1.014 205 S CB -0.587 62.609 63.200 -0.008 0.000 0.836 205 S HN 0.366 nan 8.310 nan 0.000 0.466 206 L N 1.602 122.819 121.223 -0.010 0.000 2.046 206 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 206 L C 2.095 178.958 176.870 -0.011 0.000 1.077 206 L CA 1.494 56.329 54.840 -0.009 0.000 0.747 206 L CB -0.703 41.350 42.059 -0.009 0.000 0.896 206 L HN 0.410 nan 8.230 nan 0.000 0.432 207 I N -1.233 119.328 120.570 -0.016 0.000 3.059 207 I HA -0.121 4.049 4.170 -0.000 0.000 0.270 207 I C 2.306 178.411 176.117 -0.020 0.000 1.238 207 I CA 0.514 61.802 61.300 -0.021 0.000 1.478 207 I CB -0.194 37.788 38.000 -0.029 0.000 1.097 207 I HN 0.345 nan 8.210 nan 0.000 0.455 208 E N 1.530 121.720 120.200 -0.017 0.000 2.046 208 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 208 E C 1.203 177.796 176.600 -0.011 0.000 0.982 208 E CA 0.353 56.744 56.400 -0.015 0.000 0.800 208 E CB 0.281 29.973 29.700 -0.013 0.000 0.756 208 E HN 0.334 nan 8.360 nan 0.000 0.449 209 R N 0.000 120.495 120.500 -0.009 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 209 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535