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 2b7y_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEITSFSIPK FRPDQPNLIF QGGGYTTKEK LTLTKAVKNT VGRALYSLPI DATA SEQUENCE HIWDSETGNV ADFTTTFIFV IDAPNGYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNGKDYD KTAQTVAVEF DTFYNAAWDP SNGKRHIGID VNTIKSISTK DATA SEQUENCE SWNLQNGEEA HVAISFNATT NVLSVTLLYP N 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.370 176.300 0.116 0.000 2.045 2 D CA 0.000 54.140 54.000 0.234 0.000 0.868 2 D CB 0.000 40.894 40.800 0.157 0.000 0.688 3 E N 1.045 121.300 120.200 0.092 0.000 2.415 3 E HA 0.444 4.793 4.350 -0.000 0.000 0.302 3 E C -0.944 175.697 176.600 0.069 0.000 0.907 3 E CA -0.587 55.855 56.400 0.070 0.000 0.798 3 E CB 0.891 30.626 29.700 0.058 0.000 1.315 3 E HN 0.095 nan 8.360 nan 0.000 0.396 4 I N 2.474 123.086 120.570 0.071 0.000 7.989 4 I HA -0.177 3.992 4.170 -0.000 0.000 0.126 4 I C -1.008 175.157 176.117 0.080 0.000 1.847 4 I CA 0.972 62.313 61.300 0.068 0.000 2.041 4 I CB -2.069 35.963 38.000 0.054 0.000 3.747 4 I HN 0.644 nan 8.210 nan 0.000 0.170 5 T N 5.397 120.005 114.554 0.090 0.000 2.881 5 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 5 T C -0.091 174.666 174.700 0.096 0.000 1.000 5 T CA -0.291 61.880 62.100 0.117 0.000 0.978 5 T CB 2.540 71.494 68.868 0.144 0.000 0.997 5 T HN 0.901 nan 8.240 nan 0.000 0.443 6 S N 1.971 117.738 115.700 0.111 0.000 2.570 6 S HA 0.922 5.392 4.470 -0.000 0.000 0.270 6 S C -1.205 173.487 174.600 0.153 0.000 1.149 6 S CA -1.078 57.139 58.200 0.028 0.000 0.837 6 S CB 1.558 64.743 63.200 -0.024 0.000 1.124 6 S HN 0.830 nan 8.310 nan 0.000 0.465 7 F N -1.124 118.788 119.950 -0.064 0.000 2.869 7 F HA 0.946 5.473 4.527 -0.000 0.000 0.325 7 F C -0.770 174.998 175.800 -0.054 0.000 1.184 7 F CA -0.434 57.541 58.000 -0.041 0.000 0.951 7 F CB 1.182 40.160 39.000 -0.035 0.000 1.421 7 F HN 1.127 nan 8.300 nan 0.000 0.501 8 S N 0.180 115.981 115.700 0.168 0.000 2.542 8 S HA 0.753 5.223 4.470 -0.000 0.000 0.276 8 S C -1.730 172.940 174.600 0.117 0.000 1.148 8 S CA -0.696 57.528 58.200 0.041 0.000 0.886 8 S CB 1.417 64.600 63.200 -0.029 0.000 1.109 8 S HN 0.882 nan 8.310 nan 0.000 0.458 9 I N 3.114 123.714 120.570 0.049 0.000 2.531 9 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 9 I C -2.111 173.905 176.117 -0.168 0.000 1.083 9 I CA -1.761 59.485 61.300 -0.091 0.000 1.071 9 I CB 2.552 40.438 38.000 -0.189 0.000 1.210 9 I HN 0.602 nan 8.210 nan 0.000 0.450 10 P HA 0.214 nan 4.420 nan 0.000 0.232 10 P C -0.186 177.069 177.300 -0.075 0.000 1.170 10 P CA 0.557 63.616 63.100 -0.069 0.000 0.824 10 P CB 0.509 32.192 31.700 -0.029 0.000 0.896 11 K N -0.624 119.691 120.400 -0.143 0.000 2.477 11 K HA 0.478 4.798 4.320 -0.000 0.000 0.255 11 K C -1.235 175.251 176.600 -0.190 0.000 0.952 11 K CA -0.721 55.535 56.287 -0.052 0.000 0.826 11 K CB 1.742 34.258 32.500 0.027 0.000 1.331 11 K HN -0.228 nan 8.250 nan 0.000 0.437 12 F N 1.218 121.217 119.950 0.082 0.000 2.421 12 F HA 0.470 4.997 4.527 -0.000 0.000 0.337 12 F C 0.540 176.386 175.800 0.078 0.000 1.105 12 F CA -0.638 57.416 58.000 0.090 0.000 1.049 12 F CB 1.372 40.430 39.000 0.097 0.000 1.139 12 F HN 0.129 nan 8.300 nan 0.000 0.479 13 R N 3.637 124.282 120.500 0.242 0.000 2.514 13 R HA 0.348 4.688 4.340 -0.000 0.000 0.301 13 R C -1.867 174.530 176.300 0.162 0.000 0.962 13 R CA -1.822 54.374 56.100 0.160 0.000 0.882 13 R CB 1.757 32.118 30.300 0.102 0.000 1.143 13 R HN 0.267 nan 8.270 nan 0.000 0.452 14 P HA -0.272 nan 4.420 nan 0.000 0.224 14 P C -0.230 177.128 177.300 0.097 0.000 1.153 14 P CA 1.679 64.839 63.100 0.099 0.000 0.947 14 P CB 0.119 31.864 31.700 0.075 0.000 0.790 15 D N -0.624 119.835 120.400 0.098 0.000 2.232 15 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 15 D C -0.165 176.231 176.300 0.160 0.000 1.093 15 D CA -0.066 54.006 54.000 0.120 0.000 0.845 15 D CB 0.281 41.132 40.800 0.085 0.000 1.124 15 D HN -0.057 nan 8.370 nan 0.000 0.467 16 Q N 4.233 124.183 119.800 0.250 0.000 2.607 16 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 16 Q C -1.881 174.193 176.000 0.122 0.000 1.033 16 Q CA -1.618 54.309 55.803 0.207 0.000 0.769 16 Q CB 1.809 30.734 28.738 0.311 0.000 1.169 16 Q HN 0.266 nan 8.270 nan 0.000 0.508 17 P HA -0.162 nan 4.420 nan 0.000 0.222 17 P C 0.622 177.870 177.300 -0.088 0.000 1.142 17 P CA 1.278 64.376 63.100 -0.003 0.000 0.788 17 P CB 0.273 31.964 31.700 -0.014 0.000 0.767 18 N N -1.441 117.183 118.700 -0.126 0.000 2.230 18 N HA 0.047 4.787 4.740 -0.000 0.000 0.202 18 N C -0.139 175.154 175.510 -0.362 0.000 1.119 18 N CA 0.127 53.010 53.050 -0.277 0.000 0.851 18 N CB -0.285 38.017 38.487 -0.309 0.000 0.990 18 N HN 0.111 nan 8.380 nan 0.000 0.497 19 L N 0.676 121.719 121.223 -0.300 0.000 2.385 19 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 19 L C -0.762 175.731 176.870 -0.627 0.000 0.990 19 L CA -0.950 53.613 54.840 -0.462 0.000 0.821 19 L CB 2.308 44.050 42.059 -0.529 0.000 1.279 19 L HN -0.074 nan 8.230 nan 0.000 0.412 20 I N 3.140 123.399 120.570 -0.519 0.000 2.297 20 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 20 I C -0.401 175.446 176.117 -0.451 0.000 1.033 20 I CA -0.043 61.035 61.300 -0.370 0.000 1.253 20 I CB 0.398 38.279 38.000 -0.200 0.000 1.396 20 I HN 0.254 nan 8.210 nan 0.000 0.476 21 F N 4.892 124.842 119.950 0.000 0.000 2.371 21 F HA 0.557 5.083 4.527 -0.000 0.000 0.329 21 F C 0.449 176.256 175.800 0.013 0.000 1.107 21 F CA -0.401 57.607 58.000 0.014 0.000 1.137 21 F CB 0.745 39.764 39.000 0.031 0.000 1.214 21 F HN 0.388 nan 8.300 nan 0.000 0.536 22 Q N 0.680 120.610 119.800 0.217 0.000 2.418 22 Q HA 0.626 4.966 4.340 -0.000 0.000 0.282 22 Q C -0.051 176.020 176.000 0.118 0.000 1.044 22 Q CA -0.882 54.997 55.803 0.126 0.000 0.813 22 Q CB 2.468 31.242 28.738 0.060 0.000 1.428 22 Q HN 0.979 nan 8.270 nan 0.000 0.402 23 G N 0.537 109.385 108.800 0.080 0.000 2.562 23 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.250 23 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.250 23 G C 0.602 175.556 174.900 0.089 0.000 1.269 23 G CA -0.154 44.987 45.100 0.068 0.000 0.919 23 G HN 1.071 nan 8.290 nan 0.000 0.574 24 G N 0.854 109.710 108.800 0.093 0.000 2.625 24 G HA2 0.451 4.411 3.960 -0.000 0.000 0.214 24 G HA3 0.451 4.411 3.960 -0.000 0.000 0.214 24 G C 1.213 176.225 174.900 0.185 0.000 1.132 24 G CA 1.203 46.375 45.100 0.121 0.000 0.782 24 G HN 1.847 nan 8.290 nan 0.000 0.538 25 G N 0.535 109.437 108.800 0.170 0.000 2.255 25 G HA2 0.364 4.324 3.960 -0.000 0.000 0.267 25 G HA3 0.364 4.324 3.960 -0.000 0.000 0.267 25 G C -0.425 174.535 174.900 0.100 0.000 1.177 25 G CA 0.076 45.286 45.100 0.184 0.000 1.027 25 G HN 0.560 nan 8.290 nan 0.000 0.437 26 Y N -0.098 120.106 120.300 -0.159 0.000 2.581 26 Y HA 0.770 5.320 4.550 -0.000 0.000 0.345 26 Y C -0.234 175.506 175.900 -0.267 0.000 1.036 26 Y CA -1.530 56.297 58.100 -0.455 0.000 1.042 26 Y CB 1.650 39.938 38.460 -0.287 0.000 1.289 26 Y HN 0.357 nan 8.280 nan 0.000 0.471 27 T N 2.410 116.724 114.554 -0.401 0.000 2.756 27 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 27 T C 0.066 174.727 174.700 -0.065 0.000 0.985 27 T CA -0.062 61.902 62.100 -0.227 0.000 0.955 27 T CB 0.341 69.262 68.868 0.089 0.000 0.930 27 T HN 1.086 nan 8.240 nan 0.000 0.451 28 T N 3.543 118.011 114.554 -0.143 0.000 2.715 28 T HA 0.248 4.597 4.350 -0.000 0.000 0.320 28 T C 1.679 176.437 174.700 0.097 0.000 1.046 28 T CA 0.002 62.159 62.100 0.096 0.000 0.983 28 T CB 0.278 69.192 68.868 0.077 0.000 1.183 28 T HN 0.757 nan 8.240 nan 0.000 0.522 29 K N -0.115 120.347 120.400 0.103 0.000 2.044 29 K HA -0.111 4.208 4.320 -0.000 0.000 0.210 29 K C 2.030 178.697 176.600 0.112 0.000 1.049 29 K CA 2.041 58.385 56.287 0.095 0.000 0.927 29 K CB 0.003 32.549 32.500 0.077 0.000 0.713 29 K HN 0.613 nan 8.250 nan 0.000 0.443 30 E N -0.765 119.505 120.200 0.117 0.000 2.467 30 E HA 0.069 4.419 4.350 -0.000 0.000 0.213 30 E C 0.017 176.759 176.600 0.238 0.000 0.823 30 E CA 0.112 56.605 56.400 0.155 0.000 1.233 30 E CB 0.915 30.685 29.700 0.115 0.000 1.233 30 E HN 0.154 nan 8.360 nan 0.000 0.585 31 K N 0.951 121.432 120.400 0.136 0.000 2.267 31 K HA 0.514 4.834 4.320 -0.000 0.000 0.236 31 K C -0.583 175.914 176.600 -0.172 0.000 1.030 31 K CA -0.857 55.458 56.287 0.047 0.000 0.930 31 K CB 1.499 33.991 32.500 -0.014 0.000 1.182 31 K HN -0.147 nan 8.250 nan 0.000 0.474 32 L N 0.137 121.080 121.223 -0.467 0.000 2.342 32 L HA 0.362 4.702 4.340 -0.000 0.000 0.276 32 L C -1.278 175.372 176.870 -0.366 0.000 0.997 32 L CA 0.122 54.619 54.840 -0.571 0.000 0.838 32 L CB 1.606 43.048 42.059 -1.027 0.000 1.224 32 L HN 0.518 nan 8.230 nan 0.000 0.416 33 T N 6.060 120.343 114.554 -0.452 0.000 2.743 33 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 33 T C 1.291 175.872 174.700 -0.199 0.000 0.972 33 T CA -0.354 61.555 62.100 -0.317 0.000 0.967 33 T CB 1.159 69.815 68.868 -0.354 0.000 0.926 33 T HN 0.620 nan 8.240 nan 0.000 0.459 34 L N 1.932 123.139 121.223 -0.025 0.000 2.446 34 L HA 0.195 4.534 4.340 -0.000 0.000 0.219 34 L C 0.774 177.705 176.870 0.103 0.000 1.116 34 L CA 0.616 55.496 54.840 0.068 0.000 0.844 34 L CB 0.388 42.529 42.059 0.138 0.000 0.970 34 L HN 0.645 nan 8.230 nan 0.000 0.457 35 T N -0.337 114.278 114.554 0.101 0.000 3.047 35 T HA 0.276 4.625 4.350 -0.000 0.000 0.340 35 T C -1.012 173.758 174.700 0.117 0.000 1.421 35 T CA -0.711 61.460 62.100 0.119 0.000 1.090 35 T CB 2.350 71.296 68.868 0.130 0.000 1.292 35 T HN -0.078 nan 8.240 nan 0.000 0.480 36 K N 1.232 121.701 120.400 0.115 0.000 2.156 36 K HA 0.739 5.059 4.320 -0.000 0.000 0.250 36 K C -0.067 176.580 176.600 0.079 0.000 0.955 36 K CA -0.950 55.398 56.287 0.102 0.000 0.855 36 K CB 1.656 34.217 32.500 0.102 0.000 1.101 36 K HN 0.653 nan 8.250 nan 0.000 0.434 37 A N 2.019 124.879 122.820 0.067 0.000 2.618 37 A HA 0.240 4.560 4.320 -0.000 0.000 0.293 37 A C -0.462 177.150 177.584 0.047 0.000 1.413 37 A CA 0.189 52.260 52.037 0.056 0.000 1.074 37 A CB -0.552 18.475 19.000 0.046 0.000 1.087 37 A HN 0.352 nan 8.150 nan 0.000 0.553 38 V N 3.971 123.914 119.914 0.048 0.000 2.851 38 V HA 0.114 4.234 4.120 -0.000 0.000 0.290 38 V C -0.155 175.961 176.094 0.037 0.000 1.330 38 V CA -0.975 61.348 62.300 0.039 0.000 0.944 38 V CB 2.052 33.898 31.823 0.038 0.000 1.090 38 V HN 0.947 nan 8.190 nan 0.000 0.436 39 K N 3.865 124.282 120.400 0.028 0.000 2.469 39 K HA 0.184 4.504 4.320 -0.000 0.000 0.274 39 K C 0.564 177.177 176.600 0.021 0.000 0.983 39 K CA 0.275 56.574 56.287 0.021 0.000 0.974 39 K CB 0.061 32.570 32.500 0.015 0.000 0.913 39 K HN 0.764 nan 8.250 nan 0.000 0.493 40 N N 1.323 120.033 118.700 0.017 0.000 2.727 40 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 40 N C -0.900 174.627 175.510 0.028 0.000 1.040 40 N CA 1.389 54.451 53.050 0.019 0.000 0.712 40 N CB -1.317 37.179 38.487 0.014 0.000 0.912 40 N HN 0.779 nan 8.380 nan 0.000 0.545 41 T N -3.863 110.714 114.554 0.038 0.000 2.916 41 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 41 T C 0.067 174.798 174.700 0.051 0.000 1.064 41 T CA -0.808 61.318 62.100 0.044 0.000 1.011 41 T CB 2.987 71.887 68.868 0.053 0.000 1.152 41 T HN -0.039 nan 8.240 nan 0.000 0.510 42 V N -0.478 119.465 119.914 0.048 0.000 3.001 42 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 42 V C -0.176 175.956 176.094 0.062 0.000 1.099 42 V CA -0.187 62.142 62.300 0.048 0.000 0.989 42 V CB 2.068 33.904 31.823 0.021 0.000 1.040 42 V HN 1.425 nan 8.190 nan 0.000 0.434 43 G N 3.334 112.177 108.800 0.071 0.000 2.746 43 G HA2 0.762 4.722 3.960 -0.000 0.000 0.297 43 G HA3 0.762 4.722 3.960 -0.000 0.000 0.297 43 G C -1.634 173.321 174.900 0.092 0.000 1.426 43 G CA -0.692 44.465 45.100 0.095 0.000 0.989 43 G HN 0.675 nan 8.290 nan 0.000 0.520 44 R N -0.290 120.276 120.500 0.110 0.000 2.604 44 R HA 0.719 5.059 4.340 -0.000 0.000 0.270 44 R C -1.149 175.211 176.300 0.099 0.000 1.052 44 R CA -0.626 55.545 56.100 0.120 0.000 0.902 44 R CB 2.492 32.855 30.300 0.104 0.000 1.233 44 R HN 0.926 nan 8.270 nan 0.000 0.455 45 A N 3.892 126.730 122.820 0.030 0.000 2.398 45 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 45 A C -1.449 176.038 177.584 -0.163 0.000 1.041 45 A CA -0.622 51.358 52.037 -0.095 0.000 0.711 45 A CB 1.198 20.146 19.000 -0.086 0.000 1.240 45 A HN 0.520 nan 8.150 nan 0.000 0.420 46 L N 1.895 122.990 121.223 -0.213 0.000 2.385 46 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 46 L C -0.563 176.212 176.870 -0.158 0.000 0.990 46 L CA -0.772 53.952 54.840 -0.194 0.000 0.821 46 L CB 1.893 43.862 42.059 -0.150 0.000 1.279 46 L HN 0.849 nan 8.230 nan 0.000 0.412 47 Y N 1.584 121.739 120.300 -0.241 0.000 2.805 47 Y HA -0.204 4.346 4.550 -0.000 0.000 0.331 47 Y C 1.684 177.443 175.900 -0.235 0.000 1.241 47 Y CA 0.899 58.840 58.100 -0.264 0.000 1.546 47 Y CB 1.260 39.579 38.460 -0.235 0.000 1.248 47 Y HN 0.830 nan 8.280 nan 0.000 0.559 48 S N 4.992 120.300 115.700 -0.654 0.000 2.359 48 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 48 S C 0.730 175.093 174.600 -0.395 0.000 1.035 48 S CA 0.612 58.521 58.200 -0.485 0.000 1.018 48 S CB -0.315 62.595 63.200 -0.483 0.000 0.876 48 S HN 0.621 nan 8.310 nan 0.000 0.448 49 L N 3.392 124.287 121.223 -0.546 0.000 2.654 49 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 49 L C -2.115 174.726 176.870 -0.049 0.000 1.169 49 L CA -1.324 53.381 54.840 -0.226 0.000 0.947 49 L CB 0.066 42.053 42.059 -0.121 0.000 1.232 49 L HN 0.178 nan 8.230 nan 0.000 0.486 50 P HA 0.008 nan 4.420 nan 0.000 0.271 50 P C -0.850 176.460 177.300 0.017 0.000 1.212 50 P CA 0.269 63.349 63.100 -0.034 0.000 0.788 50 P CB 0.377 32.040 31.700 -0.061 0.000 0.865 51 I N 0.567 121.147 120.570 0.016 0.000 2.627 51 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 51 I C -1.154 175.006 176.117 0.071 0.000 1.202 51 I CA -0.634 60.700 61.300 0.056 0.000 1.050 51 I CB 1.395 39.428 38.000 0.056 0.000 1.264 51 I HN 0.384 nan 8.210 nan 0.000 0.429 52 H N 8.267 127.316 119.070 -0.035 0.000 2.969 52 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 52 H C 0.613 175.924 175.328 -0.027 0.000 1.223 52 H CA -0.565 55.442 56.048 -0.069 0.000 1.400 52 H CB 0.941 30.670 29.762 -0.054 0.000 1.500 52 H HN 0.620 nan 8.280 nan 0.000 0.486 53 I N 5.765 126.331 120.570 -0.006 0.000 3.111 53 I HA -0.089 4.081 4.170 -0.000 0.000 0.272 53 I C 0.264 176.469 176.117 0.147 0.000 1.268 53 I CA 0.901 62.230 61.300 0.049 0.000 1.467 53 I CB -0.453 37.607 38.000 0.100 0.000 1.087 53 I HN 0.651 nan 8.210 nan 0.000 0.467 54 W N 0.456 121.622 121.300 -0.222 0.000 3.338 54 W HA 0.333 4.993 4.660 -0.000 0.000 0.299 54 W C -2.350 174.018 176.519 -0.251 0.000 1.226 54 W CA -1.048 56.185 57.345 -0.187 0.000 1.183 54 W CB 0.681 30.126 29.460 -0.024 0.000 1.360 54 W HN -0.170 nan 8.180 nan 0.000 0.569 55 D N 1.140 121.655 120.400 0.192 0.000 2.696 55 D HA 0.326 4.966 4.640 -0.000 0.000 0.251 55 D C 0.999 177.499 176.300 0.335 0.000 1.188 55 D CA -0.093 53.987 54.000 0.134 0.000 0.876 55 D CB 2.305 43.135 40.800 0.050 0.000 1.334 55 D HN 0.364 nan 8.370 nan 0.000 0.540 56 S N 3.010 118.887 115.700 0.296 0.000 2.402 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 56 S C 1.572 176.290 174.600 0.197 0.000 1.021 56 S CA 0.531 58.936 58.200 0.342 0.000 0.974 56 S CB -0.108 63.241 63.200 0.249 0.000 0.800 56 S HN 0.427 nan 8.310 nan 0.000 0.484 57 E N 1.908 122.195 120.200 0.146 0.000 2.086 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 57 E C 2.268 178.928 176.600 0.101 0.000 1.012 57 E CA 2.322 58.786 56.400 0.106 0.000 0.812 57 E CB -0.672 29.085 29.700 0.096 0.000 0.743 57 E HN 0.902 nan 8.360 nan 0.000 0.453 58 T N -6.290 108.334 114.554 0.117 0.000 3.026 58 T HA 0.398 4.748 4.350 -0.000 0.000 0.245 58 T C 1.598 176.360 174.700 0.103 0.000 1.004 58 T CA 0.760 62.917 62.100 0.094 0.000 1.069 58 T CB 0.701 69.619 68.868 0.083 0.000 1.005 58 T HN 0.261 nan 8.240 nan 0.000 0.472 59 G N 1.999 110.888 108.800 0.149 0.000 2.232 59 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 59 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 59 G C -0.209 174.765 174.900 0.124 0.000 0.996 59 G CA -0.219 44.964 45.100 0.138 0.000 0.626 59 G HN 0.679 nan 8.290 nan 0.000 0.509 60 N N 0.281 119.052 118.700 0.119 0.000 2.518 60 N HA 0.478 5.218 4.740 -0.000 0.000 0.266 60 N C -0.119 175.485 175.510 0.156 0.000 1.196 60 N CA -0.096 53.017 53.050 0.105 0.000 0.947 60 N CB 2.053 40.587 38.487 0.079 0.000 1.098 60 N HN 0.279 nan 8.380 nan 0.000 0.450 61 V N 0.744 120.757 119.914 0.164 0.000 2.532 61 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 61 V C 0.198 176.433 176.094 0.236 0.000 1.041 61 V CA -0.786 61.661 62.300 0.245 0.000 0.926 61 V CB 1.199 33.194 31.823 0.287 0.000 0.992 61 V HN 0.880 nan 8.190 nan 0.000 0.457 62 A N 4.599 127.571 122.820 0.253 0.000 2.406 62 A HA 0.509 4.829 4.320 -0.000 0.000 0.243 62 A C -0.350 177.471 177.584 0.394 0.000 1.082 62 A CA -0.199 51.993 52.037 0.260 0.000 0.786 62 A CB 0.076 19.224 19.000 0.247 0.000 1.029 62 A HN 0.949 nan 8.150 nan 0.000 0.495 63 D N -0.745 119.831 120.400 0.293 0.000 2.342 63 D HA 0.662 5.302 4.640 -0.000 0.000 0.243 63 D C -0.634 175.833 176.300 0.278 0.000 1.019 63 D CA -0.362 53.812 54.000 0.290 0.000 0.864 63 D CB 1.063 41.881 40.800 0.031 0.000 1.315 63 D HN 0.453 nan 8.370 nan 0.000 0.468 64 F N -2.104 117.964 119.950 0.196 0.000 2.643 64 F HA 0.811 5.337 4.527 -0.000 0.000 0.314 64 F C -1.038 174.806 175.800 0.072 0.000 1.096 64 F CA -0.970 57.093 58.000 0.104 0.000 0.953 64 F CB 2.058 41.120 39.000 0.103 0.000 1.345 64 F HN 0.164 nan 8.300 nan 0.000 0.468 65 T N 0.852 115.513 114.554 0.177 0.000 2.949 65 T HA 0.468 4.818 4.350 -0.000 0.000 0.300 65 T C -0.814 173.910 174.700 0.040 0.000 0.988 65 T CA -0.598 61.524 62.100 0.037 0.000 0.993 65 T CB 1.406 70.255 68.868 -0.030 0.000 0.984 65 T HN 0.966 nan 8.240 nan 0.000 0.442 66 T N 1.602 116.165 114.554 0.015 0.000 2.950 66 T HA 0.777 5.126 4.350 -0.000 0.000 0.288 66 T C -0.888 173.773 174.700 -0.064 0.000 1.035 66 T CA -0.275 61.779 62.100 -0.076 0.000 1.028 66 T CB 1.608 70.348 68.868 -0.213 0.000 1.109 66 T HN 0.531 nan 8.240 nan 0.000 0.514 67 T N 3.026 117.580 114.554 0.001 0.000 3.172 67 T HA 0.634 4.984 4.350 -0.000 0.000 0.320 67 T C -1.574 173.236 174.700 0.184 0.000 1.085 67 T CA -0.531 61.562 62.100 -0.012 0.000 1.052 67 T CB 0.251 69.076 68.868 -0.072 0.000 1.107 67 T HN 0.544 nan 8.240 nan 0.000 0.458 68 F N 1.434 121.400 119.950 0.028 0.000 2.664 68 F HA 0.871 5.398 4.527 -0.000 0.000 0.317 68 F C -1.356 174.540 175.800 0.159 0.000 1.108 68 F CA -1.583 56.485 58.000 0.114 0.000 0.957 68 F CB 1.128 40.228 39.000 0.167 0.000 1.365 68 F HN 0.304 nan 8.300 nan 0.000 0.475 69 I N 2.448 123.240 120.570 0.370 0.000 2.433 69 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 69 I C -1.023 175.325 176.117 0.386 0.000 1.001 69 I CA -0.812 60.645 61.300 0.262 0.000 1.119 69 I CB 1.722 39.835 38.000 0.188 0.000 1.289 69 I HN 0.641 nan 8.210 nan 0.000 0.438 70 F N 5.725 125.687 119.950 0.019 0.000 2.598 70 F HA 0.910 5.437 4.527 -0.000 0.000 0.327 70 F C -1.235 174.473 175.800 -0.153 0.000 1.057 70 F CA -1.370 56.550 58.000 -0.134 0.000 0.957 70 F CB 1.059 39.741 39.000 -0.529 0.000 1.278 70 F HN 0.051 nan 8.300 nan 0.000 0.484 71 V N 3.041 122.803 119.914 -0.253 0.000 2.656 71 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 71 V C -0.502 175.512 176.094 -0.134 0.000 1.051 71 V CA -0.759 61.371 62.300 -0.283 0.000 0.893 71 V CB 1.936 33.685 31.823 -0.124 0.000 0.999 71 V HN 0.747 nan 8.190 nan 0.000 0.426 72 I N 3.764 124.263 120.570 -0.118 0.000 2.390 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.283 72 I C -0.869 175.256 176.117 0.014 0.000 1.016 72 I CA -0.178 61.145 61.300 0.037 0.000 1.151 72 I CB 1.386 39.482 38.000 0.160 0.000 1.293 72 I HN 0.514 nan 8.210 nan 0.000 0.458 73 D N 6.584 126.997 120.400 0.021 0.000 2.460 73 D HA 0.508 5.148 4.640 -0.000 0.000 0.232 73 D C -0.663 175.648 176.300 0.019 0.000 1.079 73 D CA -0.111 53.891 54.000 0.003 0.000 0.864 73 D CB 1.793 42.592 40.800 -0.001 0.000 1.048 73 D HN 0.537 nan 8.370 nan 0.000 0.523 74 A N 4.436 127.261 122.820 0.009 0.000 2.304 74 A HA 0.583 4.903 4.320 -0.000 0.000 0.323 74 A C -1.623 175.959 177.584 -0.003 0.000 1.195 74 A CA -1.218 50.831 52.037 0.020 0.000 0.826 74 A CB 1.276 20.295 19.000 0.032 0.000 1.184 74 A HN 0.307 nan 8.150 nan 0.000 0.496 75 P HA -0.146 nan 4.420 nan 0.000 0.215 75 P C 0.251 177.534 177.300 -0.028 0.000 1.163 75 P CA 1.538 64.634 63.100 -0.006 0.000 0.894 75 P CB 0.150 31.857 31.700 0.011 0.000 0.791 76 N N -1.307 117.382 118.700 -0.018 0.000 2.564 76 N HA 0.302 5.042 4.740 -0.000 0.000 0.248 76 N C 1.099 176.561 175.510 -0.080 0.000 0.986 76 N CA -0.248 52.767 53.050 -0.058 0.000 0.921 76 N CB 0.154 38.637 38.487 -0.006 0.000 1.136 76 N HN -0.108 nan 8.380 nan 0.000 0.509 77 G N 1.645 110.338 108.800 -0.178 0.000 3.012 77 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 77 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 77 G C 0.393 175.222 174.900 -0.119 0.000 1.083 77 G CA 1.349 46.328 45.100 -0.202 0.000 0.696 77 G HN 0.552 nan 8.290 nan 0.000 0.631 78 Y N 0.041 120.346 120.300 0.009 0.000 2.284 78 Y HA 0.209 4.759 4.550 -0.000 0.000 0.293 78 Y C 0.975 176.904 175.900 0.048 0.000 1.140 78 Y CA -0.318 57.792 58.100 0.016 0.000 1.153 78 Y CB -0.139 38.329 38.460 0.014 0.000 1.114 78 Y HN 0.037 nan 8.280 nan 0.000 0.521 79 N N 1.279 120.123 118.700 0.241 0.000 2.801 79 N HA 0.315 5.054 4.740 -0.000 0.000 0.235 79 N C -0.575 175.043 175.510 0.180 0.000 1.069 79 N CA 0.031 53.206 53.050 0.208 0.000 0.946 79 N CB 1.298 39.891 38.487 0.177 0.000 1.212 79 N HN 0.076 nan 8.380 nan 0.000 0.509 80 V N -0.997 119.040 119.914 0.206 0.000 2.919 80 V HA 1.060 5.180 4.120 -0.000 0.000 0.316 80 V C -0.367 175.895 176.094 0.281 0.000 1.077 80 V CA -0.796 61.619 62.300 0.191 0.000 0.977 80 V CB 1.719 33.628 31.823 0.144 0.000 1.039 80 V HN 0.553 nan 8.190 nan 0.000 0.441 81 A N 1.802 124.752 122.820 0.217 0.000 2.544 81 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 81 A C -0.335 177.345 177.584 0.161 0.000 1.055 81 A CA 0.166 52.331 52.037 0.213 0.000 0.651 81 A CB 1.376 20.370 19.000 -0.011 0.000 1.296 81 A HN 0.849 nan 8.150 nan 0.000 0.431 82 D N -0.908 119.595 120.400 0.172 0.000 2.457 82 D HA 0.419 5.059 4.640 -0.000 0.000 0.254 82 D C 0.675 177.146 176.300 0.284 0.000 1.097 82 D CA 1.518 55.633 54.000 0.191 0.000 0.870 82 D CB 1.545 42.404 40.800 0.099 0.000 1.253 82 D HN 1.368 nan 8.370 nan 0.000 0.500 83 G N 0.231 109.206 108.800 0.292 0.000 2.356 83 G HA2 0.241 4.201 3.960 -0.000 0.000 0.288 83 G HA3 0.241 4.201 3.960 -0.000 0.000 0.288 83 G C -2.026 173.116 174.900 0.403 0.000 1.302 83 G CA -0.633 44.694 45.100 0.379 0.000 0.887 83 G HN 0.079 nan 8.290 nan 0.000 0.521 84 F N -0.418 119.686 119.950 0.258 0.000 2.643 84 F HA 0.868 5.395 4.527 -0.000 0.000 0.314 84 F C -0.513 175.425 175.800 0.230 0.000 1.096 84 F CA 0.037 58.135 58.000 0.164 0.000 0.953 84 F CB 2.613 41.646 39.000 0.054 0.000 1.345 84 F HN 0.990 nan 8.300 nan 0.000 0.468 85 T N 3.928 117.941 114.554 -0.901 0.000 3.709 85 T HA 0.327 4.677 4.350 -0.000 0.000 0.378 85 T C -2.222 172.249 174.700 -0.382 0.000 1.352 85 T CA -0.410 61.508 62.100 -0.303 0.000 1.144 85 T CB 0.158 69.007 68.868 -0.032 0.000 1.289 85 T HN 0.658 nan 8.240 nan 0.000 0.476 86 F N 7.516 127.332 119.950 -0.223 0.000 2.421 86 F HA 0.840 5.367 4.527 -0.000 0.000 0.337 86 F C -1.152 174.645 175.800 -0.006 0.000 1.105 86 F CA -0.904 56.952 58.000 -0.241 0.000 1.049 86 F CB 0.780 39.688 39.000 -0.154 0.000 1.139 86 F HN 0.599 nan 8.300 nan 0.000 0.479 87 F N 5.045 124.415 119.950 -0.966 0.000 2.626 87 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 87 F C -2.071 173.254 175.800 -0.791 0.000 1.088 87 F CA -1.532 56.079 58.000 -0.649 0.000 0.949 87 F CB 1.445 40.200 39.000 -0.407 0.000 1.322 87 F HN 0.299 nan 8.300 nan 0.000 0.461 88 I N 2.431 122.863 120.570 -0.230 0.000 2.500 88 I HA 0.791 4.961 4.170 -0.000 0.000 0.286 88 I C -0.714 175.386 176.117 -0.028 0.000 1.063 88 I CA -0.897 60.269 61.300 -0.222 0.000 1.062 88 I CB 1.503 39.393 38.000 -0.184 0.000 1.223 88 I HN 1.049 nan 8.210 nan 0.000 0.435 89 A N 6.575 129.389 122.820 -0.009 0.000 2.593 89 A HA 0.974 5.293 4.320 -0.000 0.000 0.290 89 A C -2.959 174.615 177.584 -0.017 0.000 1.126 89 A CA -1.343 50.703 52.037 0.015 0.000 0.695 89 A CB 1.457 20.524 19.000 0.112 0.000 1.290 89 A HN 0.454 nan 8.150 nan 0.000 0.414 90 P HA 0.299 nan 4.420 nan 0.000 0.274 90 P C 0.707 177.983 177.300 -0.039 0.000 1.237 90 P CA -0.407 62.675 63.100 -0.031 0.000 0.793 90 P CB 0.859 32.540 31.700 -0.032 0.000 0.977 91 V N 0.905 120.791 119.914 -0.047 0.000 3.186 91 V HA -0.124 3.996 4.120 -0.000 0.000 0.270 91 V C 0.354 176.416 176.094 -0.054 0.000 1.149 91 V CA 2.100 64.367 62.300 -0.055 0.000 1.160 91 V CB -1.111 30.673 31.823 -0.064 0.000 0.758 91 V HN 0.752 nan 8.190 nan 0.000 0.516 92 D N -1.668 118.702 120.400 -0.050 0.000 3.007 92 D HA 0.085 4.724 4.640 -0.000 0.000 0.363 92 D C 0.283 176.552 176.300 -0.052 0.000 1.474 92 D CA 0.061 54.031 54.000 -0.050 0.000 0.767 92 D CB -0.712 40.058 40.800 -0.051 0.000 1.227 92 D HN 0.343 nan 8.370 nan 0.000 0.471 93 T N -0.831 113.692 114.554 -0.051 0.000 2.908 93 T HA 0.238 4.588 4.350 -0.000 0.000 0.325 93 T C 0.369 175.023 174.700 -0.078 0.000 1.092 93 T CA -0.225 61.827 62.100 -0.080 0.000 1.125 93 T CB 1.392 70.204 68.868 -0.092 0.000 1.016 93 T HN 0.164 nan 8.240 nan 0.000 0.550 94 K N 0.895 121.229 120.400 -0.110 0.000 2.395 94 K HA 0.460 4.780 4.320 -0.000 0.000 0.245 94 K C -3.156 173.356 176.600 -0.145 0.000 1.017 94 K CA -2.534 53.696 56.287 -0.096 0.000 0.852 94 K CB 0.996 33.451 32.500 -0.075 0.000 1.311 94 K HN 0.262 nan 8.250 nan 0.000 0.452 95 P HA -0.090 nan 4.420 nan 0.000 0.257 95 P C -0.359 176.846 177.300 -0.158 0.000 1.162 95 P CA 0.667 63.683 63.100 -0.139 0.000 0.762 95 P CB 0.353 32.008 31.700 -0.074 0.000 0.753 96 Q N 1.516 121.187 119.800 -0.216 0.000 2.225 96 Q HA 0.225 4.565 4.340 -0.000 0.000 0.177 96 Q C 0.396 176.314 176.000 -0.136 0.000 1.073 96 Q CA -0.108 55.577 55.803 -0.196 0.000 1.134 96 Q CB -0.366 28.215 28.738 -0.262 0.000 1.210 96 Q HN 0.313 nan 8.270 nan 0.000 0.599 97 T N 0.864 115.331 114.554 -0.145 0.000 2.934 97 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 97 T C 0.653 175.373 174.700 0.034 0.000 1.042 97 T CA 0.346 62.384 62.100 -0.102 0.000 1.145 97 T CB 0.249 68.938 68.868 -0.299 0.000 0.982 97 T HN 0.579 nan 8.240 nan 0.000 0.544 98 G N 1.426 110.264 108.800 0.063 0.000 2.624 98 G HA2 0.512 4.472 3.960 -0.000 0.000 0.217 98 G HA3 0.512 4.472 3.960 -0.000 0.000 0.217 98 G C 1.078 176.090 174.900 0.186 0.000 1.506 98 G CA -0.138 45.022 45.100 0.099 0.000 1.072 98 G HN 1.102 nan 8.290 nan 0.000 0.568 99 G N -0.251 108.623 108.800 0.123 0.000 2.672 99 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.356 99 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.356 99 G C 1.721 176.708 174.900 0.144 0.000 1.312 99 G CA 1.664 46.824 45.100 0.100 0.000 0.980 99 G HN 1.796 nan 8.290 nan 0.000 0.540 100 G N -1.206 107.690 108.800 0.159 0.000 2.562 100 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.223 100 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.223 100 G C 1.462 176.393 174.900 0.052 0.000 1.102 100 G CA 1.879 47.119 45.100 0.233 0.000 0.742 100 G HN 0.727 nan 8.290 nan 0.000 0.587 101 Y N -0.341 120.038 120.300 0.132 0.000 2.490 101 Y HA 0.387 4.937 4.550 -0.000 0.000 0.281 101 Y C 1.389 177.329 175.900 0.067 0.000 1.174 101 Y CA -0.324 57.804 58.100 0.047 0.000 1.295 101 Y CB 0.028 38.475 38.460 -0.022 0.000 1.062 101 Y HN 0.019 nan 8.280 nan 0.000 0.522 102 L N -0.320 121.008 121.223 0.175 0.000 3.976 102 L HA -0.316 4.024 4.340 -0.000 0.000 0.418 102 L C 1.350 178.210 176.870 -0.017 0.000 1.177 102 L CA 0.735 55.633 54.840 0.098 0.000 0.968 102 L CB -2.218 39.912 42.059 0.119 0.000 1.933 102 L HN 0.508 nan 8.230 nan 0.000 0.976 103 G N -0.884 107.902 108.800 -0.023 0.000 2.258 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.274 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.274 103 G C 0.612 175.304 174.900 -0.347 0.000 1.021 103 G CA 0.927 45.942 45.100 -0.141 0.000 0.798 103 G HN 1.029 nan 8.290 nan 0.000 0.507 104 V N -5.500 114.178 119.914 -0.392 0.000 3.431 104 V HA 0.681 4.801 4.120 -0.000 0.000 0.255 104 V C 0.727 176.215 176.094 -1.010 0.000 1.403 104 V CA 0.264 62.069 62.300 -0.825 0.000 1.101 104 V CB -0.231 30.980 31.823 -1.019 0.000 0.891 104 V HN 0.232 nan 8.190 nan 0.000 0.446 105 F N 1.015 120.895 119.950 -0.118 0.000 2.664 105 F HA 0.647 5.173 4.527 -0.000 0.000 0.329 105 F C 0.907 176.591 175.800 -0.193 0.000 1.090 105 F CA -0.956 56.978 58.000 -0.109 0.000 0.978 105 F CB 1.369 40.342 39.000 -0.045 0.000 1.378 105 F HN -0.233 nan 8.300 nan 0.000 0.495 106 N N -0.609 118.024 118.700 -0.110 0.000 2.168 106 N HA 0.206 4.945 4.740 -0.000 0.000 0.216 106 N C -0.008 175.126 175.510 -0.626 0.000 1.259 106 N CA 0.176 52.884 53.050 -0.570 0.000 0.902 106 N CB 2.092 40.370 38.487 -0.349 0.000 1.079 106 N HN 0.673 nan 8.380 nan 0.000 0.507 107 G N 1.172 109.877 108.800 -0.158 0.000 2.617 107 G HA2 0.363 4.323 3.960 -0.000 0.000 0.306 107 G HA3 0.363 4.323 3.960 -0.000 0.000 0.306 107 G C 0.486 175.382 174.900 -0.008 0.000 1.360 107 G CA -0.585 44.496 45.100 -0.031 0.000 0.983 107 G HN -0.051 nan 8.290 nan 0.000 0.496 108 K N 0.381 120.781 120.400 0.001 0.000 2.520 108 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 108 K C 0.003 176.581 176.600 -0.036 0.000 1.043 108 K CA 0.852 57.093 56.287 -0.077 0.000 0.944 108 K CB 0.208 32.745 32.500 0.061 0.000 0.770 108 K HN 0.275 nan 8.250 nan 0.000 0.480 109 D N 0.525 120.911 120.400 -0.023 0.000 2.278 109 D HA 0.032 4.671 4.640 -0.000 0.000 0.245 109 D C -1.020 175.288 176.300 0.013 0.000 1.052 109 D CA -0.912 53.098 54.000 0.016 0.000 0.834 109 D CB 0.687 41.505 40.800 0.030 0.000 1.194 109 D HN 0.081 nan 8.370 nan 0.000 0.481 110 Y N 2.242 122.514 120.300 -0.048 0.000 2.849 110 Y HA -0.111 4.439 4.550 -0.000 0.000 0.362 110 Y C 0.266 176.157 175.900 -0.015 0.000 1.320 110 Y CA 0.458 58.535 58.100 -0.038 0.000 1.678 110 Y CB 0.102 38.546 38.460 -0.026 0.000 1.220 110 Y HN 0.144 nan 8.280 nan 0.000 0.518 111 D N 5.847 126.035 120.400 -0.353 0.000 2.551 111 D HA 0.072 4.712 4.640 -0.000 0.000 0.294 111 D C 1.175 177.287 176.300 -0.314 0.000 1.201 111 D CA -0.389 53.492 54.000 -0.199 0.000 0.941 111 D CB 0.254 40.989 40.800 -0.107 0.000 0.995 111 D HN 0.699 nan 8.370 nan 0.000 0.502 112 K N 1.019 121.223 120.400 -0.327 0.000 2.148 112 K HA -0.313 4.007 4.320 -0.000 0.000 0.213 112 K C 1.462 178.003 176.600 -0.098 0.000 1.050 112 K CA 2.195 58.371 56.287 -0.184 0.000 0.932 112 K CB -0.211 32.365 32.500 0.126 0.000 0.717 112 K HN 0.297 nan 8.250 nan 0.000 0.462 113 T N -0.107 114.410 114.554 -0.061 0.000 2.502 113 T HA -0.118 4.232 4.350 -0.000 0.000 0.258 113 T C 0.465 175.137 174.700 -0.047 0.000 1.146 113 T CA 1.430 63.509 62.100 -0.036 0.000 1.208 113 T CB -0.527 68.324 68.868 -0.030 0.000 0.864 113 T HN 0.494 nan 8.240 nan 0.000 0.402 114 A N 2.588 125.371 122.820 -0.062 0.000 2.496 114 A HA 0.293 4.613 4.320 -0.000 0.000 0.278 114 A C 0.253 177.798 177.584 -0.066 0.000 1.137 114 A CA -0.227 51.767 52.037 -0.072 0.000 0.805 114 A CB -0.432 18.517 19.000 -0.085 0.000 1.077 114 A HN 0.752 nan 8.150 nan 0.000 0.513 115 Q N 2.289 122.056 119.800 -0.054 0.000 2.626 115 Q HA 0.471 4.810 4.340 -0.000 0.000 0.239 115 Q C -0.403 175.591 176.000 -0.010 0.000 1.101 115 Q CA -0.393 55.395 55.803 -0.025 0.000 0.918 115 Q CB 0.440 29.181 28.738 0.006 0.000 1.151 115 Q HN 0.602 nan 8.270 nan 0.000 0.531 116 T N -1.419 113.138 114.554 0.005 0.000 2.909 116 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 116 T C -0.996 173.780 174.700 0.127 0.000 1.073 116 T CA -0.738 61.359 62.100 -0.005 0.000 0.999 116 T CB 2.083 70.828 68.868 -0.204 0.000 1.098 116 T HN 0.459 nan 8.240 nan 0.000 0.477 117 V N 1.159 121.146 119.914 0.122 0.000 2.864 117 V HA 1.001 5.120 4.120 -0.000 0.000 0.314 117 V C -0.849 175.364 176.094 0.199 0.000 1.073 117 V CA -0.300 62.120 62.300 0.199 0.000 0.956 117 V CB 1.292 33.202 31.823 0.144 0.000 1.023 117 V HN 1.680 nan 8.190 nan 0.000 0.435 118 A N 4.283 127.260 122.820 0.262 0.000 2.549 118 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 118 A C -1.498 176.218 177.584 0.220 0.000 1.061 118 A CA -0.509 51.676 52.037 0.246 0.000 0.690 118 A CB 2.086 21.247 19.000 0.268 0.000 1.287 118 A HN 1.294 nan 8.150 nan 0.000 0.402 119 V N 2.126 122.180 119.914 0.234 0.000 2.398 119 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 119 V C -0.250 175.879 176.094 0.058 0.000 1.026 119 V CA -0.184 62.191 62.300 0.125 0.000 0.868 119 V CB 1.385 33.338 31.823 0.217 0.000 0.982 119 V HN 0.995 nan 8.190 nan 0.000 0.443 120 E N 4.676 124.809 120.200 -0.113 0.000 2.210 120 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 120 E C -1.647 174.791 176.600 -0.271 0.000 0.883 120 E CA -0.677 55.707 56.400 -0.027 0.000 0.761 120 E CB 1.656 31.413 29.700 0.096 0.000 1.156 120 E HN 0.400 nan 8.360 nan 0.000 0.412 121 F N 2.374 122.367 119.950 0.073 0.000 2.300 121 F HA 0.234 4.761 4.527 -0.000 0.000 0.364 121 F C 0.091 176.051 175.800 0.266 0.000 1.090 121 F CA -0.899 57.103 58.000 0.005 0.000 1.200 121 F CB 0.801 39.778 39.000 -0.038 0.000 1.493 121 F HN 0.491 nan 8.300 nan 0.000 0.518 122 D N 1.747 122.279 120.400 0.220 0.000 2.277 122 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 122 D C 0.825 177.280 176.300 0.258 0.000 1.134 122 D CA 0.214 54.285 54.000 0.118 0.000 0.863 122 D CB 1.542 42.102 40.800 -0.401 0.000 1.143 122 D HN 0.566 nan 8.370 nan 0.000 0.458 123 T N 0.986 115.749 114.554 0.347 0.000 3.132 123 T HA 0.237 4.587 4.350 -0.000 0.000 0.274 123 T C -0.038 174.862 174.700 0.333 0.000 1.011 123 T CA -0.585 61.704 62.100 0.315 0.000 0.899 123 T CB -0.298 68.761 68.868 0.318 0.000 1.089 123 T HN 0.215 nan 8.240 nan 0.000 0.543 124 F N 2.141 122.202 119.950 0.185 0.000 2.585 124 F HA 0.524 5.051 4.527 -0.000 0.000 0.319 124 F C -1.211 174.703 175.800 0.191 0.000 1.165 124 F CA -2.204 55.897 58.000 0.168 0.000 0.949 124 F CB 1.383 40.459 39.000 0.127 0.000 1.218 124 F HN 0.144 nan 8.300 nan 0.000 0.453 125 Y N 5.823 125.871 120.300 -0.420 0.000 2.650 125 Y HA 0.220 4.769 4.550 -0.000 0.000 0.342 125 Y C -0.663 175.032 175.900 -0.342 0.000 1.110 125 Y CA -0.270 57.635 58.100 -0.325 0.000 1.438 125 Y CB -0.096 38.155 38.460 -0.349 0.000 1.181 125 Y HN 0.545 nan 8.280 nan 0.000 0.526 126 N N 5.466 123.771 118.700 -0.659 0.000 2.546 126 N HA 0.416 5.156 4.740 -0.000 0.000 0.238 126 N C 0.756 175.432 175.510 -1.389 0.000 0.984 126 N CA 0.182 52.601 53.050 -1.052 0.000 0.935 126 N CB 1.422 38.980 38.487 -1.549 0.000 1.122 126 N HN 0.765 nan 8.380 nan 0.000 0.510 127 A N 2.271 124.280 122.820 -1.351 0.000 1.997 127 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 127 A C 2.220 179.481 177.584 -0.538 0.000 1.172 127 A CA 2.132 53.516 52.037 -1.088 0.000 0.645 127 A CB -0.645 18.028 19.000 -0.546 0.000 0.813 127 A HN 0.686 nan 8.150 nan 0.000 0.454 128 A N -1.382 121.107 122.820 -0.552 0.000 1.933 128 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 128 A C 1.811 179.396 177.584 0.001 0.000 1.175 128 A CA 1.752 53.660 52.037 -0.214 0.000 0.628 128 A CB -0.637 18.328 19.000 -0.058 0.000 0.814 128 A HN 1.294 nan 8.150 nan 0.000 0.444 129 W N -2.308 118.955 121.300 -0.062 0.000 2.576 129 W HA 0.387 5.047 4.660 -0.000 0.000 0.236 129 W C -0.615 175.911 176.519 0.013 0.000 0.989 129 W CA -0.224 57.109 57.345 -0.020 0.000 1.254 129 W CB 0.033 29.471 29.460 -0.037 0.000 0.857 129 W HN -0.150 nan 8.180 nan 0.000 0.662 130 D N 2.941 123.271 120.400 -0.117 0.000 2.363 130 D HA 0.142 4.782 4.640 -0.000 0.000 0.240 130 D C -2.027 174.314 176.300 0.069 0.000 1.236 130 D CA -0.949 53.108 54.000 0.094 0.000 0.927 130 D CB 0.165 41.053 40.800 0.148 0.000 1.150 130 D HN -0.187 nan 8.370 nan 0.000 0.458 131 P HA 0.071 nan 4.420 nan 0.000 0.272 131 P C -0.701 176.553 177.300 -0.077 0.000 1.223 131 P CA -0.161 62.880 63.100 -0.098 0.000 0.784 131 P CB 0.573 32.150 31.700 -0.205 0.000 0.923 132 S N 2.284 117.939 115.700 -0.074 0.000 2.516 132 S HA 0.411 4.881 4.470 -0.000 0.000 0.268 132 S C 0.025 174.519 174.600 -0.176 0.000 1.251 132 S CA -0.377 57.753 58.200 -0.117 0.000 1.153 132 S CB -1.227 61.984 63.200 0.019 0.000 1.009 132 S HN 0.561 nan 8.310 nan 0.000 0.479 133 N N 2.533 121.048 118.700 -0.309 0.000 1.861 133 N HA 0.062 4.801 4.740 -0.000 0.000 0.237 133 N C 0.906 176.195 175.510 -0.368 0.000 1.457 133 N CA 0.252 53.157 53.050 -0.242 0.000 0.707 133 N CB -0.920 37.483 38.487 -0.140 0.000 1.074 133 N HN 0.919 nan 8.380 nan 0.000 0.595 134 G N 0.934 109.363 108.800 -0.619 0.000 2.187 134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 134 G C -0.332 174.361 174.900 -0.344 0.000 1.000 134 G CA 0.772 45.316 45.100 -0.927 0.000 0.718 134 G HN 0.484 nan 8.290 nan 0.000 0.519 135 K N 0.322 120.627 120.400 -0.159 0.000 2.237 135 K HA 0.312 4.632 4.320 -0.000 0.000 0.270 135 K C 1.261 177.971 176.600 0.183 0.000 1.015 135 K CA -0.637 55.646 56.287 -0.006 0.000 0.949 135 K CB 0.802 33.312 32.500 0.016 0.000 0.976 135 K HN 0.331 nan 8.250 nan 0.000 0.472 136 R N 2.103 122.712 120.500 0.181 0.000 2.861 136 R HA 0.013 4.353 4.340 -0.000 0.000 0.268 136 R C 0.371 176.965 176.300 0.490 0.000 1.027 136 R CA 0.498 56.776 56.100 0.297 0.000 1.163 136 R CB 0.192 30.541 30.300 0.081 0.000 1.060 136 R HN 0.797 nan 8.270 nan 0.000 0.483 137 H N -0.680 118.698 119.070 0.512 0.000 2.987 137 H HA 0.313 4.869 4.556 -0.000 0.000 0.316 137 H C -1.051 174.491 175.328 0.357 0.000 1.380 137 H CA -0.998 55.312 56.048 0.436 0.000 1.160 137 H CB 0.802 30.708 29.762 0.239 0.000 1.865 137 H HN 0.607 nan 8.280 nan 0.000 0.521 138 I N -0.317 120.346 120.570 0.156 0.000 2.562 138 I HA 0.887 5.057 4.170 -0.000 0.000 0.301 138 I C -0.555 175.537 176.117 -0.043 0.000 1.003 138 I CA -0.720 60.450 61.300 -0.215 0.000 1.127 138 I CB 2.105 39.745 38.000 -0.600 0.000 1.304 138 I HN 0.782 nan 8.210 nan 0.000 0.446 139 G N 5.622 114.359 108.800 -0.106 0.000 2.706 139 G HA2 0.629 4.589 3.960 -0.000 0.000 0.297 139 G HA3 0.629 4.589 3.960 -0.000 0.000 0.297 139 G C -1.417 173.476 174.900 -0.011 0.000 1.403 139 G CA -0.778 44.337 45.100 0.024 0.000 0.954 139 G HN 0.633 nan 8.290 nan 0.000 0.500 140 I N 1.780 122.364 120.570 0.024 0.000 2.315 140 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 140 I C -0.881 175.269 176.117 0.055 0.000 1.006 140 I CA -0.491 60.840 61.300 0.052 0.000 1.265 140 I CB 1.570 39.608 38.000 0.063 0.000 1.387 140 I HN 0.173 nan 8.210 nan 0.000 0.475 141 D N 5.894 126.337 120.400 0.072 0.000 2.350 141 D HA 0.599 5.239 4.640 -0.000 0.000 0.245 141 D C -0.733 175.600 176.300 0.056 0.000 1.036 141 D CA -0.256 53.738 54.000 -0.010 0.000 0.848 141 D CB 2.495 43.265 40.800 -0.050 0.000 1.307 141 D HN 0.277 nan 8.370 nan 0.000 0.469 142 V N -0.706 119.187 119.914 -0.035 0.000 2.532 142 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 142 V C 0.082 176.140 176.094 -0.060 0.000 1.036 142 V CA -0.875 61.460 62.300 0.059 0.000 0.876 142 V CB 0.971 32.862 31.823 0.113 0.000 1.012 142 V HN 0.761 nan 8.190 nan 0.000 0.432 143 N N 2.153 120.867 118.700 0.023 0.000 2.678 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 143 N C 0.180 175.468 175.510 -0.370 0.000 1.136 143 N CA 1.528 54.488 53.050 -0.149 0.000 0.757 143 N CB -0.595 37.515 38.487 -0.627 0.000 1.135 143 N HN 0.973 nan 8.380 nan 0.000 0.565 144 T N -0.791 113.283 114.554 -0.800 0.000 2.853 144 T HA 0.341 4.691 4.350 -0.000 0.000 0.311 144 T C 0.394 174.270 174.700 -1.372 0.000 1.307 144 T CA -0.719 60.905 62.100 -0.794 0.000 1.019 144 T CB 1.897 70.555 68.868 -0.351 0.000 1.264 144 T HN -0.011 nan 8.240 nan 0.000 0.497 145 I N 0.864 120.909 120.570 -0.875 0.000 3.793 145 I HA 0.287 4.456 4.170 -0.000 0.000 0.315 145 I C 0.533 176.349 176.117 -0.502 0.000 1.275 145 I CA 0.453 61.334 61.300 -0.697 0.000 1.214 145 I CB -0.375 37.246 38.000 -0.632 0.000 1.018 145 I HN 0.317 nan 8.210 nan 0.000 0.439 146 K N 1.350 121.526 120.400 -0.373 0.000 2.347 146 K HA 0.331 4.651 4.320 -0.000 0.000 0.262 146 K C -0.399 176.165 176.600 -0.060 0.000 1.052 146 K CA -0.237 55.985 56.287 -0.109 0.000 0.946 146 K CB 0.669 33.137 32.500 -0.053 0.000 1.220 146 K HN 0.115 nan 8.250 nan 0.000 0.450 147 S N 4.182 119.892 115.700 0.016 0.000 2.562 147 S HA 0.051 4.521 4.470 -0.000 0.000 0.281 147 S C 1.611 176.224 174.600 0.023 0.000 1.333 147 S CA -0.577 57.633 58.200 0.017 0.000 1.052 147 S CB 0.369 63.617 63.200 0.080 0.000 0.884 147 S HN 0.673 nan 8.310 nan 0.000 0.506 148 I N -0.406 120.177 120.570 0.022 0.000 3.164 148 I HA 0.107 4.277 4.170 -0.000 0.000 0.278 148 I C 0.719 176.855 176.117 0.032 0.000 1.320 148 I CA 0.098 61.416 61.300 0.031 0.000 1.422 148 I CB -0.485 37.540 38.000 0.042 0.000 1.066 148 I HN 0.443 nan 8.210 nan 0.000 0.503 149 S N -0.324 115.398 115.700 0.036 0.000 2.715 149 S HA 0.468 4.937 4.470 -0.000 0.000 0.290 149 S C -0.550 174.079 174.600 0.048 0.000 1.008 149 S CA -0.061 58.160 58.200 0.036 0.000 0.850 149 S CB 1.176 64.396 63.200 0.033 0.000 1.059 149 S HN 0.558 nan 8.310 nan 0.000 0.455 150 T N 1.447 116.030 114.554 0.048 0.000 2.853 150 T HA 0.770 5.120 4.350 -0.000 0.000 0.311 150 T C -1.827 172.920 174.700 0.077 0.000 1.307 150 T CA -0.693 61.455 62.100 0.080 0.000 1.019 150 T CB 1.837 70.760 68.868 0.092 0.000 1.264 150 T HN 0.590 nan 8.240 nan 0.000 0.497 151 K N 0.998 121.464 120.400 0.111 0.000 2.203 151 K HA 0.767 5.087 4.320 -0.000 0.000 0.251 151 K C -0.078 176.652 176.600 0.216 0.000 0.944 151 K CA -0.574 55.789 56.287 0.128 0.000 0.829 151 K CB 2.001 34.568 32.500 0.112 0.000 1.125 151 K HN 0.723 nan 8.250 nan 0.000 0.430 152 S N 1.428 117.247 115.700 0.198 0.000 2.593 152 S HA 0.411 4.881 4.470 -0.000 0.000 0.269 152 S C -1.256 173.568 174.600 0.375 0.000 1.334 152 S CA -0.168 58.188 58.200 0.259 0.000 1.015 152 S CB 0.172 63.464 63.200 0.153 0.000 0.912 152 S HN 0.549 nan 8.310 nan 0.000 0.541 153 W N 3.494 124.888 121.300 0.156 0.000 3.216 153 W HA 0.362 5.022 4.660 -0.000 0.000 0.335 153 W C -1.596 175.027 176.519 0.174 0.000 1.077 153 W CA -0.644 56.803 57.345 0.170 0.000 1.252 153 W CB 0.298 29.879 29.460 0.201 0.000 1.312 153 W HN 0.512 nan 8.180 nan 0.000 0.446 154 N N 6.177 124.804 118.700 -0.122 0.000 2.416 154 N HA 0.077 4.817 4.740 -0.000 0.000 0.265 154 N C -0.385 174.752 175.510 -0.621 0.000 1.195 154 N CA -0.195 52.672 53.050 -0.305 0.000 0.943 154 N CB 1.138 39.568 38.487 -0.095 0.000 1.115 154 N HN 0.489 nan 8.380 nan 0.000 0.481 155 L N 2.801 123.548 121.223 -0.793 0.000 2.461 155 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 155 L C 0.104 176.730 176.870 -0.407 0.000 1.197 155 L CA 0.467 54.885 54.840 -0.703 0.000 0.836 155 L CB 0.400 42.128 42.059 -0.552 0.000 1.105 155 L HN 0.458 nan 8.230 nan 0.000 0.477 156 Q N 4.012 123.579 119.800 -0.389 0.000 2.674 156 Q HA 0.248 4.588 4.340 -0.000 0.000 0.249 156 Q C -0.669 175.173 176.000 -0.263 0.000 1.011 156 Q CA -0.636 54.907 55.803 -0.434 0.000 0.734 156 Q CB 0.605 28.832 28.738 -0.853 0.000 1.201 156 Q HN 0.631 nan 8.270 nan 0.000 0.498 157 N N 0.936 119.526 118.700 -0.183 0.000 2.219 157 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 157 N C 1.062 176.503 175.510 -0.116 0.000 1.269 157 N CA 2.315 55.294 53.050 -0.119 0.000 0.831 157 N CB 0.575 38.998 38.487 -0.106 0.000 1.059 157 N HN 0.934 nan 8.380 nan 0.000 0.475 158 G N 2.185 110.932 108.800 -0.087 0.000 2.205 158 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.261 158 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.261 158 G C 0.145 174.993 174.900 -0.086 0.000 0.980 158 G CA 0.610 45.664 45.100 -0.075 0.000 0.632 158 G HN 0.665 nan 8.290 nan 0.000 0.533 159 E N 0.713 120.846 120.200 -0.113 0.000 2.191 159 E HA 0.564 4.914 4.350 -0.000 0.000 0.274 159 E C 0.069 176.621 176.600 -0.080 0.000 0.948 159 E CA -0.614 55.724 56.400 -0.104 0.000 0.802 159 E CB 0.757 30.361 29.700 -0.161 0.000 1.137 159 E HN 0.452 nan 8.360 nan 0.000 0.397 160 E N 1.141 121.296 120.200 -0.075 0.000 2.313 160 E HA 0.441 4.791 4.350 -0.000 0.000 0.276 160 E C -1.023 175.472 176.600 -0.176 0.000 1.031 160 E CA -0.508 55.808 56.400 -0.140 0.000 0.857 160 E CB 1.339 30.978 29.700 -0.102 0.000 1.040 160 E HN 0.394 nan 8.360 nan 0.000 0.408 161 A N 3.416 126.018 122.820 -0.363 0.000 2.318 161 A HA 0.389 4.708 4.320 -0.000 0.000 0.317 161 A C -1.178 176.182 177.584 -0.372 0.000 1.159 161 A CA -0.692 51.053 52.037 -0.487 0.000 0.799 161 A CB 0.278 18.908 19.000 -0.616 0.000 1.194 161 A HN 0.697 nan 8.150 nan 0.000 0.479 162 H N 0.302 119.257 119.070 -0.192 0.000 2.525 162 H HA 0.552 5.108 4.556 -0.000 0.000 0.339 162 H C -0.499 174.677 175.328 -0.254 0.000 1.109 162 H CA -0.568 55.367 56.048 -0.190 0.000 1.352 162 H CB 1.492 31.172 29.762 -0.137 0.000 1.461 162 H HN 0.348 nan 8.280 nan 0.000 0.533 163 V N 1.660 121.406 119.914 -0.279 0.000 2.638 163 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 163 V C -0.548 175.309 176.094 -0.396 0.000 1.052 163 V CA -0.783 61.284 62.300 -0.389 0.000 0.885 163 V CB 1.725 33.069 31.823 -0.798 0.000 0.999 163 V HN 0.967 nan 8.190 nan 0.000 0.424 164 A N 6.061 128.760 122.820 -0.202 0.000 2.331 164 A HA 0.937 5.257 4.320 -0.000 0.000 0.320 164 A C -0.952 176.574 177.584 -0.096 0.000 1.138 164 A CA -0.466 51.477 52.037 -0.157 0.000 0.790 164 A CB 0.849 19.784 19.000 -0.108 0.000 1.206 164 A HN 0.754 nan 8.150 nan 0.000 0.470 165 I N 2.335 122.856 120.570 -0.081 0.000 2.436 165 I HA 0.502 4.671 4.170 -0.000 0.000 0.289 165 I C 0.128 176.209 176.117 -0.059 0.000 1.010 165 I CA -0.261 61.020 61.300 -0.031 0.000 1.098 165 I CB 2.347 40.359 38.000 0.021 0.000 1.266 165 I HN 0.726 nan 8.210 nan 0.000 0.434 166 S N 5.095 120.739 115.700 -0.093 0.000 2.569 166 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 166 S C -1.145 173.322 174.600 -0.223 0.000 1.111 166 S CA -0.735 57.340 58.200 -0.208 0.000 0.887 166 S CB 2.405 65.510 63.200 -0.158 0.000 1.095 166 S HN 0.415 nan 8.310 nan 0.000 0.476 167 F N 2.844 122.388 119.950 -0.677 0.000 2.493 167 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 167 F C -0.340 175.253 175.800 -0.344 0.000 1.126 167 F CA -0.899 56.782 58.000 -0.531 0.000 0.937 167 F CB 1.497 39.974 39.000 -0.871 0.000 1.146 167 F HN 0.838 nan 8.300 nan 0.000 0.442 168 N N 4.719 122.971 118.700 -0.746 0.000 2.419 168 N HA 0.298 5.038 4.740 -0.000 0.000 0.264 168 N C 0.233 175.213 175.510 -0.883 0.000 1.031 168 N CA 0.295 52.998 53.050 -0.577 0.000 0.951 168 N CB 1.961 40.242 38.487 -0.344 0.000 1.101 168 N HN 0.847 nan 8.380 nan 0.000 0.488 169 A N 2.662 125.187 122.820 -0.492 0.000 2.167 169 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 169 A C 1.792 179.254 177.584 -0.203 0.000 1.151 169 A CA 1.349 53.212 52.037 -0.292 0.000 0.735 169 A CB -0.437 18.588 19.000 0.041 0.000 0.802 169 A HN 0.809 nan 8.150 nan 0.000 0.467 170 T N -3.452 110.979 114.554 -0.206 0.000 3.129 170 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 170 T C 1.036 175.657 174.700 -0.132 0.000 1.117 170 T CA 1.583 63.609 62.100 -0.124 0.000 1.034 170 T CB -0.322 68.494 68.868 -0.086 0.000 0.968 170 T HN 0.586 nan 8.240 nan 0.000 0.526 171 T N -1.817 112.615 114.554 -0.204 0.000 3.407 171 T HA 0.197 4.547 4.350 -0.000 0.000 0.308 171 T C 0.218 174.812 174.700 -0.178 0.000 0.919 171 T CA -0.111 61.895 62.100 -0.157 0.000 0.960 171 T CB -1.141 67.640 68.868 -0.145 0.000 1.193 171 T HN 0.363 nan 8.240 nan 0.000 0.568 172 N N 0.857 119.392 118.700 -0.276 0.000 2.685 172 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 172 N C -0.439 174.969 175.510 -0.171 0.000 1.020 172 N CA 0.680 53.579 53.050 -0.253 0.000 0.762 172 N CB -1.491 37.087 38.487 0.152 0.000 0.958 172 N HN 0.486 nan 8.380 nan 0.000 0.539 173 V N 0.773 120.487 119.914 -0.332 0.000 2.432 173 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 173 V C 0.246 176.284 176.094 -0.094 0.000 1.043 173 V CA -0.727 61.491 62.300 -0.137 0.000 0.925 173 V CB 1.353 33.105 31.823 -0.117 0.000 0.985 173 V HN 0.220 nan 8.190 nan 0.000 0.466 174 L N 6.475 127.777 121.223 0.131 0.000 2.282 174 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 174 L C 0.112 177.027 176.870 0.075 0.000 1.033 174 L CA 0.118 55.078 54.840 0.199 0.000 0.807 174 L CB 1.389 43.620 42.059 0.287 0.000 1.209 174 L HN 0.771 nan 8.230 nan 0.000 0.423 175 S N 4.310 120.028 115.700 0.030 0.000 2.538 175 S HA 0.750 5.220 4.470 -0.000 0.000 0.288 175 S C -0.837 173.767 174.600 0.006 0.000 1.108 175 S CA -0.734 57.469 58.200 0.006 0.000 0.971 175 S CB 1.606 64.792 63.200 -0.024 0.000 1.041 175 S HN 0.820 nan 8.310 nan 0.000 0.483 176 V N 1.978 121.895 119.914 0.004 0.000 2.581 176 V HA 0.840 4.960 4.120 -0.000 0.000 0.303 176 V C -0.786 175.302 176.094 -0.011 0.000 1.041 176 V CA 0.118 62.421 62.300 0.005 0.000 0.907 176 V CB 1.907 33.727 31.823 -0.005 0.000 0.994 176 V HN 1.094 nan 8.190 nan 0.000 0.442 177 T N 7.049 121.596 114.554 -0.011 0.000 2.886 177 T HA 0.627 4.977 4.350 -0.000 0.000 0.292 177 T C -1.238 173.453 174.700 -0.015 0.000 1.012 177 T CA -0.262 61.828 62.100 -0.016 0.000 0.982 177 T CB 1.277 70.129 68.868 -0.027 0.000 1.018 177 T HN 0.846 nan 8.240 nan 0.000 0.451 178 L N 4.454 125.666 121.223 -0.017 0.000 2.362 178 L HA 0.947 5.287 4.340 -0.000 0.000 0.271 178 L C -1.898 174.901 176.870 -0.119 0.000 1.002 178 L CA -0.815 53.987 54.840 -0.062 0.000 0.818 178 L CB 1.612 43.647 42.059 -0.041 0.000 1.298 178 L HN 0.526 nan 8.230 nan 0.000 0.420 179 L N 4.265 125.359 121.223 -0.215 0.000 2.422 179 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 179 L C -1.701 174.932 176.870 -0.396 0.000 0.984 179 L CA -0.220 54.506 54.840 -0.190 0.000 0.819 179 L CB 2.021 44.083 42.059 0.006 0.000 1.330 179 L HN 0.613 nan 8.230 nan 0.000 0.410 180 Y N 3.842 124.122 120.300 -0.033 0.000 2.446 180 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 180 Y C -1.799 174.059 175.900 -0.071 0.000 1.055 180 Y CA -2.174 55.870 58.100 -0.093 0.000 1.101 180 Y CB 1.286 39.724 38.460 -0.037 0.000 1.221 180 Y HN 0.477 nan 8.280 nan 0.000 0.460 181 P HA 0.030 nan 4.420 nan 0.000 0.261 181 P C -1.239 176.102 177.300 0.068 0.000 1.203 181 P CA 0.607 63.743 63.100 0.061 0.000 0.767 181 P CB 0.362 32.079 31.700 0.030 0.000 0.785 182 N N 0.000 118.739 118.700 0.065 0.000 1.763 182 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 182 N CA 0.000 53.078 53.050 0.047 0.000 0.885 182 N CB 0.000 38.522 38.487 0.058 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667