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 1xb4_1_C DATA FIRST_RESID 3 DATA SEQUENCE ALPPVYSFPP LYTRQPNSLT RRQQISTWID IISQYCKTKK IWYMSVDGTV DATA SEQUENCE INDNXXXXXX XXXXXXXXXX KNLFNNEDIQ RSVSQVFIDE IWSQMTKEGK DATA SEQUENCE CLPIDQSGRR SSNTTTTRYF ILWKSLDSWA SLILQWFEDS GKLNQVITLY DATA SEQUENCE ELSXXXETVN WEFHRMPESL LYYCLKPLCD RNRATMLKDE NDKVIAIKV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.514 177.584 -0.117 0.000 1.274 3 A CA 0.000 51.944 52.037 -0.156 0.000 0.836 3 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 4 L N 1.248 122.422 121.223 -0.081 0.000 2.445 4 L HA 0.566 4.906 4.340 0.000 0.000 0.262 4 L C -2.613 174.234 176.870 -0.039 0.000 0.974 4 L CA -2.016 52.758 54.840 -0.109 0.000 0.822 4 L CB 2.289 44.168 42.059 -0.300 0.000 1.339 4 L HN 0.288 nan 8.230 nan 0.000 0.409 5 P HA 0.188 nan 4.420 nan 0.000 0.271 5 P C -2.270 175.072 177.300 0.070 0.000 1.244 5 P CA -0.960 62.149 63.100 0.014 0.000 0.793 5 P CB 0.009 31.707 31.700 -0.003 0.000 0.984 6 P HA -0.071 nan 4.420 nan 0.000 0.220 6 P C 1.435 178.779 177.300 0.073 0.000 1.152 6 P CA 0.444 63.572 63.100 0.047 0.000 0.812 6 P CB -0.019 31.680 31.700 -0.001 0.000 0.792 7 V N -1.045 118.895 119.914 0.043 0.000 2.913 7 V HA -0.218 3.902 4.120 0.000 0.000 0.260 7 V C 1.974 178.152 176.094 0.140 0.000 1.098 7 V CA 1.244 63.580 62.300 0.061 0.000 1.121 7 V CB -1.339 30.477 31.823 -0.012 0.000 0.714 7 V HN 0.034 nan 8.190 nan 0.000 0.487 8 Y N 0.672 120.979 120.300 0.011 0.000 2.403 8 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 8 Y C 2.301 178.327 175.900 0.210 0.000 1.143 8 Y CA 1.898 60.022 58.100 0.039 0.000 1.257 8 Y CB 0.005 38.478 38.460 0.022 0.000 0.984 8 Y HN 0.339 nan 8.280 nan 0.000 0.550 9 S N -0.250 115.540 115.700 0.150 0.000 2.557 9 S HA 0.090 4.560 4.470 0.000 0.000 0.223 9 S C -0.381 174.285 174.600 0.109 0.000 0.969 9 S CA -0.472 57.764 58.200 0.060 0.000 0.927 9 S CB -0.435 62.824 63.200 0.099 0.000 0.806 9 S HN 0.310 nan 8.310 nan 0.000 0.489 10 F N 3.812 123.763 119.950 0.002 0.000 2.462 10 F HA 0.373 4.900 4.527 0.000 0.000 0.354 10 F C -2.001 173.836 175.800 0.061 0.000 1.192 10 F CA -3.127 54.882 58.000 0.014 0.000 1.173 10 F CB 0.611 39.621 39.000 0.016 0.000 1.402 10 F HN -0.009 nan 8.300 nan 0.000 0.595 11 P HA -0.268 nan 4.420 nan 0.000 0.221 11 P C -1.305 175.835 177.300 -0.266 0.000 1.160 11 P CA 2.342 65.268 63.100 -0.291 0.000 0.933 11 P CB -0.931 30.610 31.700 -0.265 0.000 0.793 12 P HA -0.176 nan 4.420 nan 0.000 0.219 12 P C 1.475 178.685 177.300 -0.149 0.000 1.144 12 P CA 0.927 63.757 63.100 -0.451 0.000 0.806 12 P CB -0.437 30.806 31.700 -0.761 0.000 0.771 13 L N -2.167 119.030 121.223 -0.044 0.000 2.109 13 L HA -0.094 4.246 4.340 0.000 0.000 0.207 13 L C 2.013 179.106 176.870 0.373 0.000 1.086 13 L CA 1.654 56.607 54.840 0.189 0.000 0.760 13 L CB -1.102 41.032 42.059 0.124 0.000 0.910 13 L HN -0.013 nan 8.230 nan 0.000 0.437 14 Y N -0.888 119.534 120.300 0.205 0.000 2.509 14 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 14 Y C 0.897 176.870 175.900 0.121 0.000 1.133 14 Y CA 0.238 58.480 58.100 0.236 0.000 1.283 14 Y CB -0.407 38.121 38.460 0.115 0.000 1.001 14 Y HN 0.030 nan 8.280 nan 0.000 0.555 15 T N 2.074 116.734 114.554 0.175 0.000 2.780 15 T HA 0.173 4.523 4.350 0.000 0.000 0.294 15 T C 0.135 174.794 174.700 -0.068 0.000 0.949 15 T CA -0.768 61.347 62.100 0.025 0.000 1.074 15 T CB 0.934 69.787 68.868 -0.025 0.000 0.910 15 T HN 0.164 nan 8.240 nan 0.000 0.501 16 R N 2.418 122.748 120.500 -0.283 0.000 2.643 16 R HA 0.079 4.419 4.340 0.000 0.000 0.270 16 R C -0.282 175.776 176.300 -0.403 0.000 1.061 16 R CA -0.239 55.409 56.100 -0.753 0.000 1.107 16 R CB 0.393 30.076 30.300 -1.027 0.000 0.999 16 R HN 0.459 nan 8.270 nan 0.000 0.460 17 Q N 4.249 123.828 119.800 -0.368 0.000 2.307 17 Q HA 0.321 4.661 4.340 0.000 0.000 0.262 17 Q C -2.247 173.659 176.000 -0.158 0.000 0.961 17 Q CA -2.131 53.569 55.803 -0.171 0.000 0.882 17 Q CB 1.936 30.636 28.738 -0.063 0.000 1.264 17 Q HN 0.531 nan 8.270 nan 0.000 0.446 18 P HA 0.169 nan 4.420 nan 0.000 0.284 18 P C -0.511 176.758 177.300 -0.051 0.000 1.343 18 P CA -0.044 63.004 63.100 -0.086 0.000 0.826 18 P CB 0.461 32.118 31.700 -0.072 0.000 0.956 19 N N 2.157 120.832 118.700 -0.041 0.000 6.971 19 N HA -0.100 4.640 4.740 0.000 0.000 0.105 19 N C 0.575 176.083 175.510 -0.004 0.000 0.941 19 N CA -0.058 52.982 53.050 -0.017 0.000 1.212 19 N CB 0.191 38.672 38.487 -0.010 0.000 1.350 19 N HN 0.103 nan 8.380 nan 0.000 1.277 20 S N 3.207 118.908 115.700 0.002 0.000 2.368 20 S HA -0.128 4.342 4.470 0.000 0.000 0.226 20 S C 1.932 176.546 174.600 0.023 0.000 1.044 20 S CA 1.752 59.961 58.200 0.014 0.000 1.062 20 S CB -0.114 63.094 63.200 0.013 0.000 0.931 20 S HN 0.498 nan 8.310 nan 0.000 0.440 21 L N 0.356 121.590 121.223 0.019 0.000 1.944 21 L HA -0.165 4.175 4.340 0.000 0.000 0.218 21 L C 2.845 179.734 176.870 0.032 0.000 1.075 21 L CA 2.067 56.921 54.840 0.024 0.000 0.767 21 L CB -1.577 40.493 42.059 0.018 0.000 0.890 21 L HN 0.348 nan 8.230 nan 0.000 0.434 22 T N -0.806 113.765 114.554 0.028 0.000 2.580 22 T HA -0.290 4.060 4.350 0.000 0.000 0.265 22 T C 1.973 176.710 174.700 0.060 0.000 1.063 22 T CA 1.760 63.883 62.100 0.038 0.000 1.170 22 T CB -0.368 68.515 68.868 0.026 0.000 0.863 22 T HN 0.238 nan 8.240 nan 0.000 0.418 23 R N 0.725 121.256 120.500 0.052 0.000 2.140 23 R HA -0.238 4.102 4.340 0.000 0.000 0.250 23 R C 2.543 178.928 176.300 0.142 0.000 1.150 23 R CA 1.978 58.138 56.100 0.099 0.000 0.966 23 R CB -0.197 30.133 30.300 0.051 0.000 0.869 23 R HN 0.121 nan 8.270 nan 0.000 0.445 24 R N 0.594 121.149 120.500 0.092 0.000 2.103 24 R HA -0.167 4.173 4.340 0.000 0.000 0.242 24 R C 2.145 178.494 176.300 0.081 0.000 1.142 24 R CA 2.025 58.173 56.100 0.081 0.000 0.960 24 R CB -0.357 29.976 30.300 0.055 0.000 0.858 24 R HN 0.359 nan 8.270 nan 0.000 0.439 25 Q N 0.110 119.956 119.800 0.077 0.000 2.033 25 Q HA -0.161 4.179 4.340 0.000 0.000 0.196 25 Q C 2.058 178.113 176.000 0.091 0.000 0.970 25 Q CA 1.757 57.601 55.803 0.068 0.000 0.828 25 Q CB -0.513 28.258 28.738 0.055 0.000 0.895 25 Q HN 0.617 nan 8.270 nan 0.000 0.440 26 Q N 0.633 120.512 119.800 0.132 0.000 2.096 26 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 26 Q C 2.101 178.241 176.000 0.233 0.000 0.993 26 Q CA 1.699 57.619 55.803 0.196 0.000 0.862 26 Q CB -0.226 28.685 28.738 0.288 0.000 0.915 26 Q HN 0.368 nan 8.270 nan 0.000 0.416 27 I N 0.286 120.990 120.570 0.223 0.000 2.163 27 I HA -0.298 3.872 4.170 0.000 0.000 0.243 27 I C 2.497 178.666 176.117 0.088 0.000 1.085 27 I CA 1.264 62.633 61.300 0.115 0.000 1.347 27 I CB -0.409 37.623 38.000 0.053 0.000 1.044 27 I HN 0.206 nan 8.210 nan 0.000 0.408 28 S N 0.338 116.079 115.700 0.070 0.000 2.365 28 S HA -0.232 4.238 4.470 0.000 0.000 0.225 28 S C 2.055 176.676 174.600 0.035 0.000 1.039 28 S CA 2.186 60.414 58.200 0.047 0.000 1.033 28 S CB -0.558 62.665 63.200 0.039 0.000 0.887 28 S HN 0.480 nan 8.310 nan 0.000 0.447 29 T N 0.561 115.124 114.554 0.016 0.000 2.665 29 T HA -0.190 4.161 4.350 0.000 0.000 0.268 29 T C 1.348 175.985 174.700 -0.105 0.000 1.035 29 T CA 1.632 63.694 62.100 -0.064 0.000 1.151 29 T CB -0.425 68.374 68.868 -0.115 0.000 0.862 29 T HN 0.553 nan 8.240 nan 0.000 0.438 30 W N 1.155 122.418 121.300 -0.063 0.000 2.379 30 W HA 0.010 4.670 4.660 0.000 0.000 0.307 30 W C 2.240 178.704 176.519 -0.092 0.000 1.200 30 W CA 0.210 57.497 57.345 -0.097 0.000 1.297 30 W CB -0.376 28.949 29.460 -0.226 0.000 1.140 30 W HN 0.137 nan 8.180 nan 0.000 0.507 31 I N 0.161 120.811 120.570 0.132 0.000 2.087 31 I HA -0.390 3.780 4.170 0.000 0.000 0.240 31 I C 2.253 178.415 176.117 0.075 0.000 1.054 31 I CA 2.153 63.493 61.300 0.067 0.000 1.311 31 I CB -1.649 36.381 38.000 0.050 0.000 1.024 31 I HN 0.126 nan 8.210 nan 0.000 0.402 32 D N 1.332 121.761 120.400 0.048 0.000 2.116 32 D HA -0.208 4.432 4.640 0.000 0.000 0.193 32 D C 2.287 178.597 176.300 0.016 0.000 0.998 32 D CA 1.556 55.571 54.000 0.026 0.000 0.836 32 D CB -0.067 40.731 40.800 -0.002 0.000 0.951 32 D HN 0.365 nan 8.370 nan 0.000 0.449 33 I N 0.870 121.436 120.570 -0.006 0.000 2.208 33 I HA -0.285 3.885 4.170 0.000 0.000 0.245 33 I C 2.418 178.561 176.117 0.043 0.000 1.097 33 I CA 0.442 61.732 61.300 -0.015 0.000 1.363 33 I CB -0.198 37.748 38.000 -0.091 0.000 1.051 33 I HN 0.108 nan 8.210 nan 0.000 0.413 34 I N 0.582 121.200 120.570 0.081 0.000 2.099 34 I HA -0.269 3.901 4.170 0.000 0.000 0.239 34 I C 2.730 178.913 176.117 0.111 0.000 1.066 34 I CA 1.607 62.955 61.300 0.079 0.000 1.324 34 I CB -1.558 36.487 38.000 0.075 0.000 1.037 34 I HN 0.193 nan 8.210 nan 0.000 0.401 35 S N 0.612 116.379 115.700 0.112 0.000 2.359 35 S HA -0.248 4.222 4.470 0.000 0.000 0.222 35 S C 1.911 176.476 174.600 -0.057 0.000 1.038 35 S CA 1.294 59.556 58.200 0.104 0.000 1.051 35 S CB -0.419 62.864 63.200 0.139 0.000 0.944 35 S HN 0.434 nan 8.310 nan 0.000 0.433 36 Q N -0.063 119.709 119.800 -0.046 0.000 2.112 36 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 36 Q C 1.896 177.800 176.000 -0.159 0.000 0.987 36 Q CA 1.669 57.401 55.803 -0.117 0.000 0.858 36 Q CB -0.593 28.103 28.738 -0.071 0.000 0.905 36 Q HN 0.755 nan 8.270 nan 0.000 0.420 37 Y N -0.003 120.181 120.300 -0.194 0.000 2.109 37 Y HA -0.259 4.291 4.550 0.000 0.000 0.285 37 Y C 2.607 178.355 175.900 -0.253 0.000 1.131 37 Y CA 1.768 59.741 58.100 -0.211 0.000 1.121 37 Y CB -0.596 37.755 38.460 -0.182 0.000 0.987 37 Y HN 0.126 nan 8.280 nan 0.000 0.495 38 C N 1.214 120.518 119.300 0.008 0.000 2.401 38 C HA -0.209 4.251 4.460 0.000 0.000 0.276 38 C C 2.721 177.349 174.990 -0.603 0.000 1.233 38 C CA 1.658 60.590 59.018 -0.145 0.000 1.753 38 C CB -1.203 26.573 27.740 0.059 0.000 2.029 38 C HN 0.625 nan 8.230 nan 0.000 0.478 39 K N 0.863 120.717 120.400 -0.910 0.000 2.001 39 K HA -0.236 4.084 4.320 0.000 0.000 0.214 39 K C 2.140 178.213 176.600 -0.878 0.000 1.050 39 K CA 2.554 57.967 56.287 -1.458 0.000 0.934 39 K CB -0.560 31.284 32.500 -1.094 0.000 0.718 39 K HN 0.626 nan 8.250 nan 0.000 0.443 40 T N -1.034 113.169 114.554 -0.585 0.000 2.867 40 T HA -0.063 4.287 4.350 0.000 0.000 0.268 40 T C 1.517 175.965 174.700 -0.420 0.000 1.057 40 T CA 1.097 62.936 62.100 -0.435 0.000 1.136 40 T CB -0.082 68.578 68.868 -0.347 0.000 0.874 40 T HN 0.224 nan 8.240 nan 0.000 0.466 41 K N 0.681 120.773 120.400 -0.513 0.000 2.458 41 K HA 0.131 4.451 4.320 0.000 0.000 0.194 41 K C 0.027 176.433 176.600 -0.324 0.000 1.024 41 K CA -0.203 55.834 56.287 -0.417 0.000 1.108 41 K CB 0.193 32.370 32.500 -0.538 0.000 0.846 41 K HN 0.127 nan 8.250 nan 0.000 0.518 42 K N 0.998 121.151 120.400 -0.411 0.000 3.156 42 K HA -0.192 4.128 4.320 0.000 0.000 0.266 42 K C -0.312 175.979 176.600 -0.516 0.000 0.966 42 K CA 0.741 56.782 56.287 -0.410 0.000 0.719 42 K CB -1.769 30.646 32.500 -0.141 0.000 1.333 42 K HN 0.341 nan 8.250 nan 0.000 0.468 43 I N -1.052 119.210 120.570 -0.513 0.000 2.676 43 I HA 0.225 4.395 4.170 0.000 0.000 0.309 43 I C 1.049 176.925 176.117 -0.402 0.000 0.990 43 I CA -0.551 60.551 61.300 -0.330 0.000 1.168 43 I CB 1.019 39.003 38.000 -0.026 0.000 1.343 43 I HN 0.199 nan 8.210 nan 0.000 0.482 44 W N 1.571 122.994 121.300 0.205 0.000 3.231 44 W HA 0.206 4.866 4.660 0.000 0.000 0.234 44 W C -0.327 176.244 176.519 0.086 0.000 1.099 44 W CA -0.163 57.266 57.345 0.140 0.000 1.467 44 W CB 0.186 29.524 29.460 -0.204 0.000 0.800 44 W HN 0.176 nan 8.180 nan 0.000 0.739 45 Y N 1.229 121.755 120.300 0.377 0.000 2.420 45 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 45 Y C 0.326 176.361 175.900 0.224 0.000 1.094 45 Y CA -1.205 57.044 58.100 0.249 0.000 1.126 45 Y CB 1.118 39.666 38.460 0.147 0.000 1.217 45 Y HN -0.486 nan 8.280 nan 0.000 0.462 46 M N 2.425 122.269 119.600 0.407 0.000 2.271 46 M HA 0.255 4.735 4.480 0.000 0.000 0.285 46 M C -0.634 175.815 176.300 0.249 0.000 1.059 46 M CA -0.669 54.825 55.300 0.324 0.000 0.940 46 M CB 2.344 35.206 32.600 0.435 0.000 1.636 46 M HN 0.749 nan 8.290 nan 0.000 0.460 47 S N 1.300 117.124 115.700 0.207 0.000 2.592 47 S HA 0.290 4.760 4.470 0.000 0.000 0.271 47 S C 1.369 176.134 174.600 0.274 0.000 1.326 47 S CA -0.449 57.840 58.200 0.148 0.000 1.024 47 S CB 1.063 64.328 63.200 0.108 0.000 0.921 47 S HN 0.693 nan 8.310 nan 0.000 0.527 48 V N -0.589 119.447 119.914 0.203 0.000 2.439 48 V HA -0.218 3.902 4.120 0.000 0.000 0.253 48 V C 1.742 178.181 176.094 0.575 0.000 1.074 48 V CA 2.194 64.718 62.300 0.372 0.000 1.076 48 V CB -1.372 30.578 31.823 0.212 0.000 0.664 48 V HN 0.991 nan 8.190 nan 0.000 0.461 49 D N 0.341 120.961 120.400 0.366 0.000 2.349 49 D HA 0.256 4.896 4.640 0.000 0.000 0.224 49 D C 1.641 178.200 176.300 0.432 0.000 1.029 49 D CA 0.902 55.099 54.000 0.329 0.000 0.879 49 D CB 0.120 41.035 40.800 0.192 0.000 0.906 49 D HN 1.001 nan 8.370 nan 0.000 0.528 50 G N -0.737 108.345 108.800 0.470 0.000 2.201 50 G HA2 -0.234 3.726 3.960 0.000 0.000 0.212 50 G HA3 -0.234 3.726 3.960 0.000 0.000 0.212 50 G C 0.404 175.346 174.900 0.070 0.000 0.994 50 G CA 0.071 45.303 45.100 0.220 0.000 0.644 50 G HN 0.433 nan 8.290 nan 0.000 0.508 51 T N 1.547 116.182 114.554 0.134 0.000 2.940 51 T HA 0.426 4.776 4.350 0.000 0.000 0.309 51 T C 0.771 175.532 174.700 0.101 0.000 1.056 51 T CA 0.605 62.761 62.100 0.093 0.000 1.137 51 T CB 1.769 70.692 68.868 0.092 0.000 0.976 51 T HN 1.315 nan 8.240 nan 0.000 0.547 52 V N 1.919 121.885 119.914 0.087 0.000 2.370 52 V HA 0.573 4.693 4.120 0.000 0.000 0.279 52 V C -0.169 176.014 176.094 0.147 0.000 1.029 52 V CA -1.077 61.301 62.300 0.130 0.000 0.870 52 V CB 0.318 32.220 31.823 0.131 0.000 0.984 52 V HN 0.600 nan 8.190 nan 0.000 0.451 53 I N 6.715 127.402 120.570 0.195 0.000 2.440 53 I HA 0.507 4.677 4.170 0.000 0.000 0.294 53 I C 0.637 176.900 176.117 0.243 0.000 0.995 53 I CA 0.507 61.923 61.300 0.194 0.000 1.306 53 I CB 1.148 39.260 38.000 0.187 0.000 1.407 53 I HN 1.030 nan 8.210 nan 0.000 0.501 54 N N 3.366 122.179 118.700 0.190 0.000 3.649 54 N HA 0.462 5.202 4.740 0.000 0.000 0.342 54 N C -1.704 173.898 175.510 0.154 0.000 1.609 54 N CA -0.509 52.655 53.050 0.190 0.000 0.692 54 N CB 1.278 39.848 38.487 0.137 0.000 2.712 54 N HN 0.405 nan 8.380 nan 0.000 0.598 55 D N -1.118 119.353 120.400 0.119 0.000 3.171 55 D HA 0.176 4.816 4.640 0.000 0.000 0.240 55 D C -1.165 175.175 176.300 0.067 0.000 1.432 55 D CA -0.412 53.639 54.000 0.086 0.000 0.892 55 D CB -0.724 40.125 40.800 0.082 0.000 1.499 55 D HN 0.449 nan 8.370 nan 0.000 0.597 74 N N 3.055 121.780 118.700 0.041 0.000 2.371 74 N HA 0.410 5.150 4.740 0.000 0.000 0.291 74 N C 0.168 175.673 175.510 -0.008 0.000 1.053 74 N CA -0.707 52.356 53.050 0.021 0.000 0.870 74 N CB 1.669 40.203 38.487 0.078 0.000 1.503 74 N HN 0.489 nan 8.380 nan 0.000 0.485 75 L N 3.628 124.745 121.223 -0.176 0.000 2.610 75 L HA 0.318 4.658 4.340 0.000 0.000 0.232 75 L C 0.013 176.852 176.870 -0.052 0.000 1.149 75 L CA 1.303 56.001 54.840 -0.237 0.000 0.872 75 L CB -0.306 41.402 42.059 -0.584 0.000 0.992 75 L HN 0.695 nan 8.230 nan 0.000 0.447 76 F N -1.844 118.132 119.950 0.044 0.000 2.682 76 F HA 0.259 4.786 4.527 0.000 0.000 0.308 76 F C 0.891 176.729 175.800 0.062 0.000 1.093 76 F CA -0.551 57.381 58.000 -0.114 0.000 1.244 76 F CB 0.383 39.212 39.000 -0.286 0.000 1.052 76 F HN 0.007 nan 8.300 nan 0.000 0.573 77 N N 1.610 120.490 118.700 0.300 0.000 2.564 77 N HA 0.036 4.776 4.740 0.000 0.000 0.248 77 N C -1.513 174.143 175.510 0.243 0.000 0.986 77 N CA -0.017 53.176 53.050 0.239 0.000 0.921 77 N CB 0.527 39.108 38.487 0.157 0.000 1.136 77 N HN -0.059 nan 8.380 nan 0.000 0.509 78 N N 3.253 122.088 118.700 0.225 0.000 2.437 78 N HA 0.063 4.803 4.740 0.000 0.000 0.243 78 N C 0.795 176.315 175.510 0.016 0.000 1.041 78 N CA -0.068 53.039 53.050 0.096 0.000 0.940 78 N CB 0.810 39.169 38.487 -0.213 0.000 1.133 78 N HN 0.471 nan 8.380 nan 0.000 0.506 79 E N 2.748 122.988 120.200 0.066 0.000 2.031 79 E HA -0.160 4.190 4.350 0.000 0.000 0.193 79 E C 0.617 177.222 176.600 0.009 0.000 0.994 79 E CA 1.359 57.782 56.400 0.038 0.000 0.800 79 E CB -0.048 29.687 29.700 0.058 0.000 0.752 79 E HN 0.615 nan 8.360 nan 0.000 0.447 80 D N 0.716 121.132 120.400 0.025 0.000 2.133 80 D HA -0.148 4.492 4.640 0.000 0.000 0.195 80 D C 1.735 178.012 176.300 -0.039 0.000 0.997 80 D CA 0.789 54.795 54.000 0.010 0.000 0.840 80 D CB -0.101 40.725 40.800 0.044 0.000 0.947 80 D HN 0.155 nan 8.370 nan 0.000 0.452 81 I N 0.036 120.544 120.570 -0.103 0.000 3.419 81 I HA -0.008 4.162 4.170 0.000 0.000 0.286 81 I C 0.226 176.237 176.117 -0.176 0.000 1.268 81 I CA 0.405 61.597 61.300 -0.180 0.000 1.414 81 I CB -0.730 37.049 38.000 -0.368 0.000 1.074 81 I HN 0.112 nan 8.210 nan 0.000 0.457 82 Q N 1.592 121.316 119.800 -0.126 0.000 2.460 82 Q HA -0.206 4.134 4.340 0.000 0.000 0.311 82 Q C -0.447 175.481 176.000 -0.120 0.000 1.396 82 Q CA 0.512 56.262 55.803 -0.089 0.000 0.838 82 Q CB -0.745 27.957 28.738 -0.061 0.000 1.140 82 Q HN 0.329 nan 8.270 nan 0.000 0.415 83 R N -0.264 120.133 120.500 -0.171 0.000 2.707 83 R HA 0.681 5.021 4.340 0.000 0.000 0.272 83 R C -0.948 175.368 176.300 0.027 0.000 1.011 83 R CA -0.739 55.270 56.100 -0.151 0.000 0.893 83 R CB 2.359 32.427 30.300 -0.386 0.000 1.233 83 R HN 0.074 nan 8.270 nan 0.000 0.464 84 S N 0.146 115.944 115.700 0.163 0.000 2.546 84 S HA 0.379 4.849 4.470 0.000 0.000 0.272 84 S C -0.747 173.949 174.600 0.160 0.000 1.140 84 S CA -0.659 57.679 58.200 0.230 0.000 0.920 84 S CB 2.454 65.727 63.200 0.120 0.000 1.083 84 S HN 0.242 nan 8.310 nan 0.000 0.476 85 V N 3.563 123.502 119.914 0.042 0.000 2.555 85 V HA 0.259 4.379 4.120 0.000 0.000 0.286 85 V C 0.872 176.884 176.094 -0.136 0.000 1.044 85 V CA -0.446 61.764 62.300 -0.150 0.000 1.026 85 V CB 0.995 32.432 31.823 -0.643 0.000 0.981 85 V HN 1.008 nan 8.190 nan 0.000 0.480 86 S N 3.563 119.227 115.700 -0.059 0.000 2.560 86 S HA 0.026 4.496 4.470 0.000 0.000 0.284 86 S C 0.914 175.460 174.600 -0.091 0.000 1.327 86 S CA -0.079 58.093 58.200 -0.047 0.000 1.055 86 S CB 1.117 64.304 63.200 -0.022 0.000 0.868 86 S HN 0.717 nan 8.310 nan 0.000 0.506 87 Q N 2.655 122.419 119.800 -0.059 0.000 2.112 87 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 87 Q C 1.794 177.770 176.000 -0.041 0.000 0.987 87 Q CA 2.238 58.010 55.803 -0.052 0.000 0.858 87 Q CB -1.164 27.579 28.738 0.008 0.000 0.905 87 Q HN 0.719 nan 8.270 nan 0.000 0.420 88 V N 0.524 120.433 119.914 -0.007 0.000 2.250 88 V HA -0.315 3.805 4.120 0.000 0.000 0.250 88 V C 2.082 178.205 176.094 0.049 0.000 1.060 88 V CA 2.381 64.691 62.300 0.018 0.000 1.030 88 V CB -0.892 30.938 31.823 0.010 0.000 0.643 88 V HN 0.507 nan 8.190 nan 0.000 0.445 89 F N -0.027 119.806 119.950 -0.195 0.000 2.051 89 F HA -0.224 4.303 4.527 0.000 0.000 0.296 89 F C 2.387 177.955 175.800 -0.386 0.000 1.122 89 F CA 1.847 59.686 58.000 -0.268 0.000 1.201 89 F CB -0.075 38.733 39.000 -0.321 0.000 0.978 89 F HN 0.060 nan 8.300 nan 0.000 0.472 90 I N 0.624 120.869 120.570 -0.542 0.000 2.143 90 I HA -0.436 3.734 4.170 0.000 0.000 0.245 90 I C 1.939 177.763 176.117 -0.489 0.000 1.068 90 I CA 1.743 62.506 61.300 -0.894 0.000 1.326 90 I CB -0.723 36.821 38.000 -0.760 0.000 1.028 90 I HN 0.231 nan 8.210 nan 0.000 0.412 91 D N 0.658 120.989 120.400 -0.114 0.000 2.123 91 D HA -0.191 4.449 4.640 0.000 0.000 0.196 91 D C 2.094 178.415 176.300 0.035 0.000 0.992 91 D CA 1.358 55.418 54.000 0.099 0.000 0.833 91 D CB -0.301 40.564 40.800 0.107 0.000 0.954 91 D HN 0.503 nan 8.370 nan 0.000 0.455 92 E N 0.203 120.379 120.200 -0.040 0.000 2.077 92 E HA -0.139 4.211 4.350 0.000 0.000 0.193 92 E C 2.256 178.784 176.600 -0.122 0.000 0.989 92 E CA 0.395 56.789 56.400 -0.011 0.000 0.800 92 E CB 0.074 29.836 29.700 0.103 0.000 0.746 92 E HN 0.218 nan 8.360 nan 0.000 0.452 93 I N 0.197 120.531 120.570 -0.393 0.000 2.091 93 I HA -0.285 3.885 4.170 0.000 0.000 0.239 93 I C 2.143 178.086 176.117 -0.291 0.000 1.061 93 I CA 1.587 62.578 61.300 -0.515 0.000 1.317 93 I CB -1.517 35.906 38.000 -0.962 0.000 1.031 93 I HN 0.311 nan 8.210 nan 0.000 0.401 94 W N 1.753 122.909 121.300 -0.241 0.000 2.329 94 W HA -0.294 4.366 4.660 0.000 0.000 0.324 94 W C 3.158 179.604 176.519 -0.121 0.000 1.222 94 W CA 1.750 58.917 57.345 -0.296 0.000 1.270 94 W CB -0.826 28.395 29.460 -0.397 0.000 1.167 94 W HN 0.214 nan 8.180 nan 0.000 0.467 95 S N 0.329 116.171 115.700 0.237 0.000 2.368 95 S HA -0.420 4.050 4.470 0.000 0.000 0.226 95 S C 1.742 176.414 174.600 0.120 0.000 1.044 95 S CA 1.802 60.106 58.200 0.172 0.000 1.062 95 S CB -1.148 62.130 63.200 0.130 0.000 0.931 95 S HN 0.329 nan 8.310 nan 0.000 0.440 96 Q N 1.492 121.337 119.800 0.074 0.000 2.045 96 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 96 Q C 2.213 178.253 176.000 0.067 0.000 0.991 96 Q CA 2.258 58.092 55.803 0.053 0.000 0.851 96 Q CB -0.675 28.073 28.738 0.017 0.000 0.911 96 Q HN 0.740 nan 8.270 nan 0.000 0.418 97 M N -0.814 118.830 119.600 0.074 0.000 2.279 97 M HA -0.155 4.325 4.480 0.000 0.000 0.264 97 M C 1.298 177.679 176.300 0.136 0.000 1.062 97 M CA 1.873 57.237 55.300 0.106 0.000 1.099 97 M CB -0.042 32.641 32.600 0.138 0.000 1.394 97 M HN 0.271 nan 8.290 nan 0.000 0.426 98 T N 0.029 114.676 114.554 0.156 0.000 2.809 98 T HA -0.129 4.221 4.350 0.000 0.000 0.260 98 T C 1.684 176.449 174.700 0.109 0.000 1.039 98 T CA 1.347 63.542 62.100 0.158 0.000 1.141 98 T CB -0.221 68.768 68.868 0.201 0.000 0.869 98 T HN 0.428 nan 8.240 nan 0.000 0.437 99 K N 1.264 121.721 120.400 0.095 0.000 2.113 99 K HA -0.165 4.155 4.320 0.000 0.000 0.208 99 K C 1.921 178.559 176.600 0.063 0.000 1.047 99 K CA 1.474 57.805 56.287 0.072 0.000 0.928 99 K CB -0.049 32.489 32.500 0.064 0.000 0.716 99 K HN 0.415 nan 8.250 nan 0.000 0.446 100 E N -1.165 119.075 120.200 0.067 0.000 2.482 100 E HA -0.016 4.334 4.350 0.000 0.000 0.196 100 E C 0.864 177.498 176.600 0.057 0.000 1.047 100 E CA 0.450 56.885 56.400 0.058 0.000 0.869 100 E CB 0.189 29.925 29.700 0.059 0.000 0.836 100 E HN 0.630 nan 8.360 nan 0.000 0.520 101 G N 1.855 110.693 108.800 0.064 0.000 2.162 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 101 G C 0.971 175.903 174.900 0.055 0.000 0.976 101 G CA 0.519 45.650 45.100 0.051 0.000 0.655 101 G HN 0.101 nan 8.290 nan 0.000 0.533 102 K N -0.391 120.059 120.400 0.085 0.000 2.366 102 K HA 0.174 4.494 4.320 0.000 0.000 0.198 102 K C 1.473 178.157 176.600 0.139 0.000 1.044 102 K CA 1.272 57.625 56.287 0.111 0.000 0.973 102 K CB -0.343 32.232 32.500 0.126 0.000 0.767 102 K HN 1.094 nan 8.250 nan 0.000 0.475 103 C N -1.550 117.836 119.300 0.142 0.000 3.171 103 C HA 0.768 5.229 4.460 0.000 0.000 0.308 103 C C -1.184 173.894 174.990 0.147 0.000 1.334 103 C CA -1.676 57.452 59.018 0.184 0.000 1.473 103 C CB 0.583 28.503 27.740 0.299 0.000 1.866 103 C HN 0.160 nan 8.230 nan 0.000 0.465 104 L N 1.955 123.279 121.223 0.169 0.000 2.372 104 L HA 0.713 5.053 4.340 0.000 0.000 0.274 104 L C -2.752 174.169 176.870 0.085 0.000 0.988 104 L CA -2.080 52.816 54.840 0.093 0.000 0.833 104 L CB 1.644 43.700 42.059 -0.004 0.000 1.236 104 L HN 0.575 nan 8.230 nan 0.000 0.410 105 P HA 0.349 nan 4.420 nan 0.000 0.276 105 P C -0.982 176.164 177.300 -0.258 0.000 1.243 105 P CA 0.086 63.007 63.100 -0.299 0.000 0.768 105 P CB 0.484 32.091 31.700 -0.156 0.000 0.856 106 I N 0.035 120.412 120.570 -0.322 0.000 3.095 106 I HA 0.668 4.838 4.170 0.000 0.000 0.310 106 I C -0.955 175.041 176.117 -0.201 0.000 1.196 106 I CA -1.330 59.858 61.300 -0.186 0.000 0.985 106 I CB 2.787 40.732 38.000 -0.092 0.000 1.250 106 I HN 0.155 nan 8.210 nan 0.000 0.446 107 D N 2.020 122.345 120.400 -0.126 0.000 2.595 107 D HA 0.282 4.922 4.640 0.000 0.000 0.268 107 D C 0.664 176.898 176.300 -0.110 0.000 1.181 107 D CA -0.372 53.556 54.000 -0.120 0.000 1.085 107 D CB 0.474 41.224 40.800 -0.083 0.000 1.186 107 D HN 0.673 nan 8.370 nan 0.000 0.621 108 Q N -0.551 119.189 119.800 -0.100 0.000 2.077 108 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 108 Q C 1.674 177.621 176.000 -0.088 0.000 0.989 108 Q CA 2.307 58.048 55.803 -0.104 0.000 0.853 108 Q CB -0.326 28.363 28.738 -0.082 0.000 0.907 108 Q HN 0.613 nan 8.270 nan 0.000 0.418 109 S N -0.214 115.448 115.700 -0.063 0.000 2.574 109 S HA 0.198 4.668 4.470 0.000 0.000 0.160 109 S C 1.371 175.962 174.600 -0.015 0.000 1.125 109 S CA -0.086 58.086 58.200 -0.047 0.000 1.836 109 S CB -0.935 62.238 63.200 -0.046 0.000 0.514 109 S HN 0.341 nan 8.310 nan 0.000 0.411 110 G N 1.503 110.305 108.800 0.003 0.000 2.751 110 G HA2 0.360 4.320 3.960 0.000 0.000 0.142 110 G HA3 0.360 4.320 3.960 0.000 0.000 0.142 110 G C 0.074 175.036 174.900 0.103 0.000 1.783 110 G CA -0.085 45.064 45.100 0.082 0.000 1.018 110 G HN 0.924 nan 8.290 nan 0.000 0.474 111 R N -1.219 119.354 120.500 0.122 0.000 2.673 111 R HA 0.758 5.098 4.340 0.000 0.000 0.281 111 R C -0.888 175.424 176.300 0.020 0.000 0.991 111 R CA -0.747 55.367 56.100 0.023 0.000 0.896 111 R CB 2.073 32.358 30.300 -0.026 0.000 1.201 111 R HN 0.520 nan 8.270 nan 0.000 0.457 112 R N 0.694 121.177 120.500 -0.029 0.000 2.921 112 R HA 0.287 4.627 4.340 0.000 0.000 0.268 112 R C -1.321 174.959 176.300 -0.033 0.000 1.008 112 R CA -0.290 55.801 56.100 -0.016 0.000 0.876 112 R CB 1.361 31.652 30.300 -0.015 0.000 1.395 112 R HN 0.704 nan 8.270 nan 0.000 0.443 113 S N -0.972 114.718 115.700 -0.016 0.000 2.641 113 S HA 0.172 4.642 4.470 0.000 0.000 0.261 113 S C 0.955 175.543 174.600 -0.020 0.000 1.257 113 S CA 0.440 58.635 58.200 -0.009 0.000 0.983 113 S CB 0.839 64.043 63.200 0.007 0.000 0.990 113 S HN 0.508 nan 8.310 nan 0.000 0.572 114 S N 1.566 117.268 115.700 0.002 0.000 2.398 114 S HA -0.177 4.293 4.470 0.000 0.000 0.220 114 S C 1.681 176.279 174.600 -0.003 0.000 1.038 114 S CA 2.340 60.544 58.200 0.008 0.000 1.080 114 S CB -1.236 61.989 63.200 0.041 0.000 1.039 114 S HN 0.793 nan 8.310 nan 0.000 0.419 115 N N 0.963 119.667 118.700 0.006 0.000 2.037 115 N HA -0.123 4.617 4.740 0.000 0.000 0.196 115 N C 1.663 177.168 175.510 -0.009 0.000 1.034 115 N CA 1.963 55.014 53.050 0.003 0.000 0.861 115 N CB -1.098 37.393 38.487 0.007 0.000 1.039 115 N HN 0.705 nan 8.380 nan 0.000 0.427 116 T N -1.844 112.703 114.554 -0.011 0.000 3.398 116 T HA -0.104 4.246 4.350 0.000 0.000 0.268 116 T C -0.094 174.586 174.700 -0.033 0.000 1.216 116 T CA 0.733 62.822 62.100 -0.017 0.000 1.018 116 T CB -1.556 67.303 68.868 -0.014 0.000 0.887 116 T HN 0.238 nan 8.240 nan 0.000 0.586 117 T N 1.152 115.685 114.554 -0.035 0.000 3.102 117 T HA -0.172 4.178 4.350 0.000 0.000 0.447 117 T C 0.131 174.779 174.700 -0.087 0.000 0.772 117 T CA 0.787 62.857 62.100 -0.050 0.000 2.328 117 T CB -2.292 66.551 68.868 -0.042 0.000 1.672 117 T HN 0.953 nan 8.240 nan 0.000 0.625 118 T N 0.455 114.937 114.554 -0.119 0.000 2.749 118 T HA 0.472 4.822 4.350 0.000 0.000 0.295 118 T C 1.261 175.817 174.700 -0.240 0.000 0.936 118 T CA 0.372 62.341 62.100 -0.219 0.000 1.060 118 T CB 1.564 70.252 68.868 -0.301 0.000 0.904 118 T HN 0.526 nan 8.240 nan 0.000 0.500 119 T N 3.996 118.407 114.554 -0.238 0.000 3.039 119 T HA 0.230 4.580 4.350 0.000 0.000 0.250 119 T C 0.779 175.340 174.700 -0.232 0.000 1.052 119 T CA 0.302 62.291 62.100 -0.186 0.000 1.125 119 T CB -0.040 68.745 68.868 -0.138 0.000 0.908 119 T HN 0.875 nan 8.240 nan 0.000 0.473 120 R N -1.398 118.890 120.500 -0.353 0.000 2.810 120 R HA 0.564 4.904 4.340 0.000 0.000 0.266 120 R C -1.797 174.173 176.300 -0.549 0.000 1.061 120 R CA -0.998 54.915 56.100 -0.311 0.000 0.943 120 R CB 0.828 31.053 30.300 -0.125 0.000 1.237 120 R HN 0.115 nan 8.270 nan 0.000 0.459 121 Y N 0.011 120.212 120.300 -0.165 0.000 2.499 121 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 121 Y C -0.835 175.182 175.900 0.196 0.000 0.987 121 Y CA -0.972 57.052 58.100 -0.127 0.000 1.044 121 Y CB 2.312 40.455 38.460 -0.529 0.000 1.245 121 Y HN 0.482 nan 8.280 nan 0.000 0.461 122 F N 5.049 125.094 119.950 0.159 0.000 2.371 122 F HA 0.463 4.990 4.527 0.000 0.000 0.363 122 F C -0.736 175.184 175.800 0.200 0.000 1.122 122 F CA -1.131 56.933 58.000 0.106 0.000 1.129 122 F CB 0.390 39.367 39.000 -0.037 0.000 1.173 122 F HN 0.287 nan 8.300 nan 0.000 0.489 123 I N 7.265 128.158 120.570 0.540 0.000 2.396 123 I HA 0.032 4.202 4.170 0.000 0.000 0.289 123 I C -0.260 175.957 176.117 0.166 0.000 1.056 123 I CA -0.462 61.077 61.300 0.398 0.000 1.365 123 I CB 0.888 39.210 38.000 0.536 0.000 1.407 123 I HN 0.515 nan 8.210 nan 0.000 0.509 124 L N 8.204 129.450 121.223 0.039 0.000 2.407 124 L HA 0.207 4.547 4.340 0.000 0.000 0.261 124 L C 0.824 177.763 176.870 0.114 0.000 1.108 124 L CA -0.115 54.672 54.840 -0.089 0.000 0.995 124 L CB -0.141 41.827 42.059 -0.152 0.000 1.349 124 L HN 0.599 nan 8.230 nan 0.000 0.423 125 W N 0.907 122.312 121.300 0.176 0.000 3.047 125 W HA 0.198 4.858 4.660 0.000 0.000 0.250 125 W C 0.421 176.950 176.519 0.017 0.000 1.314 125 W CA -0.531 56.871 57.345 0.095 0.000 1.540 125 W CB -0.268 29.245 29.460 0.088 0.000 1.127 125 W HN 0.376 nan 8.180 nan 0.000 0.679 126 K N 1.485 121.818 120.400 -0.112 0.000 2.541 126 K HA 0.276 4.596 4.320 0.000 0.000 0.250 126 K C 0.051 176.490 176.600 -0.269 0.000 0.950 126 K CA -0.446 55.586 56.287 -0.426 0.000 0.805 126 K CB 2.085 33.771 32.500 -1.356 0.000 1.166 126 K HN -0.183 nan 8.250 nan 0.000 0.430 127 S N 3.249 118.855 115.700 -0.156 0.000 2.549 127 S HA -0.033 4.437 4.470 0.000 0.000 0.278 127 S C 1.401 176.042 174.600 0.070 0.000 1.344 127 S CA -0.034 58.142 58.200 -0.040 0.000 1.025 127 S CB 0.291 63.471 63.200 -0.033 0.000 0.851 127 S HN 0.640 nan 8.310 nan 0.000 0.530 128 L N 1.941 123.221 121.223 0.096 0.000 2.005 128 L HA -0.083 4.257 4.340 0.000 0.000 0.207 128 L C 2.313 179.267 176.870 0.141 0.000 1.072 128 L CA 1.606 56.543 54.840 0.163 0.000 0.744 128 L CB -0.753 41.355 42.059 0.082 0.000 0.895 128 L HN 0.646 nan 8.230 nan 0.000 0.433 129 D N -0.547 119.893 120.400 0.066 0.000 2.149 129 D HA -0.220 4.420 4.640 0.000 0.000 0.194 129 D C 2.334 178.663 176.300 0.048 0.000 1.001 129 D CA 1.650 55.677 54.000 0.045 0.000 0.849 129 D CB -0.154 40.660 40.800 0.023 0.000 0.939 129 D HN 0.166 nan 8.370 nan 0.000 0.449 130 S N -0.897 114.810 115.700 0.011 0.000 2.353 130 S HA -0.180 4.291 4.470 0.000 0.000 0.222 130 S C 1.959 176.555 174.600 -0.008 0.000 1.035 130 S CA 1.424 59.590 58.200 -0.055 0.000 1.025 130 S CB -0.576 62.509 63.200 -0.191 0.000 0.902 130 S HN 0.425 nan 8.310 nan 0.000 0.440 131 W N 1.634 122.936 121.300 0.004 0.000 2.342 131 W HA -0.057 4.603 4.660 0.000 0.000 0.297 131 W C 2.821 179.346 176.519 0.009 0.000 1.213 131 W CA 0.776 58.133 57.345 0.021 0.000 1.251 131 W CB -0.646 28.795 29.460 -0.032 0.000 1.136 131 W HN 0.438 nan 8.180 nan 0.000 0.526 132 A N 0.064 123.016 122.820 0.221 0.000 1.892 132 A HA -0.280 4.040 4.320 0.000 0.000 0.218 132 A C 2.011 179.662 177.584 0.110 0.000 1.188 132 A CA 2.601 54.698 52.037 0.099 0.000 0.631 132 A CB -1.237 17.791 19.000 0.047 0.000 0.822 132 A HN 0.229 nan 8.150 nan 0.000 0.447 133 S N -0.493 115.278 115.700 0.117 0.000 2.343 133 S HA -0.157 4.313 4.470 0.000 0.000 0.219 133 S C 1.888 176.615 174.600 0.212 0.000 1.033 133 S CA 1.428 59.705 58.200 0.129 0.000 1.014 133 S CB -0.610 62.645 63.200 0.092 0.000 0.915 133 S HN 0.537 nan 8.310 nan 0.000 0.435 134 L N 2.053 123.429 121.223 0.256 0.000 2.081 134 L HA -0.099 4.241 4.340 0.000 0.000 0.212 134 L C 1.852 179.055 176.870 0.555 0.000 1.080 134 L CA 1.588 56.674 54.840 0.410 0.000 0.754 134 L CB -0.683 41.645 42.059 0.449 0.000 0.893 134 L HN 0.331 nan 8.230 nan 0.000 0.433 135 I N -1.503 119.303 120.570 0.393 0.000 2.162 135 I HA -0.246 3.925 4.170 0.000 0.000 0.238 135 I C 2.385 178.773 176.117 0.451 0.000 1.076 135 I CA 1.121 62.548 61.300 0.212 0.000 1.353 135 I CB -0.590 37.273 38.000 -0.229 0.000 1.063 135 I HN 0.339 nan 8.210 nan 0.000 0.408 136 L N 0.909 122.314 121.223 0.304 0.000 2.034 136 L HA -0.311 4.029 4.340 0.000 0.000 0.217 136 L C 2.527 179.628 176.870 0.384 0.000 1.077 136 L CA 1.986 56.992 54.840 0.277 0.000 0.769 136 L CB -1.064 41.067 42.059 0.119 0.000 0.890 136 L HN 0.303 nan 8.230 nan 0.000 0.435 137 Q N -0.981 119.028 119.800 0.348 0.000 1.978 137 Q HA -0.332 4.008 4.340 0.000 0.000 0.211 137 Q C 2.119 178.359 176.000 0.401 0.000 1.013 137 Q CA 3.035 59.045 55.803 0.345 0.000 0.869 137 Q CB -0.967 27.998 28.738 0.379 0.000 0.953 137 Q HN 0.752 nan 8.270 nan 0.000 0.415 138 W N 0.395 121.818 121.300 0.206 0.000 2.280 138 W HA -0.329 4.331 4.660 0.000 0.000 0.332 138 W C 1.967 178.455 176.519 -0.052 0.000 1.300 138 W CA 2.603 59.890 57.345 -0.096 0.000 1.274 138 W CB -1.032 28.128 29.460 -0.500 0.000 1.141 138 W HN 0.231 nan 8.180 nan 0.000 0.474 139 F N 0.865 120.945 119.950 0.217 0.000 2.063 139 F HA -0.323 4.204 4.527 0.000 0.000 0.298 139 F C 2.503 178.200 175.800 -0.171 0.000 1.109 139 F CA 2.641 60.604 58.000 -0.063 0.000 1.212 139 F CB -1.050 38.031 39.000 0.134 0.000 0.973 139 F HN 0.036 nan 8.300 nan 0.000 0.480 140 E N -0.396 119.898 120.200 0.157 0.000 2.028 140 E HA -0.198 4.152 4.350 0.000 0.000 0.191 140 E C 1.422 178.025 176.600 0.004 0.000 0.988 140 E CA 1.384 57.828 56.400 0.074 0.000 0.799 140 E CB -0.362 29.401 29.700 0.104 0.000 0.755 140 E HN 0.320 nan 8.360 nan 0.000 0.447 141 D N -0.107 120.318 120.400 0.041 0.000 2.407 141 D HA -0.022 4.618 4.640 0.000 0.000 0.234 141 D C 0.308 176.563 176.300 -0.075 0.000 1.029 141 D CA 0.555 54.586 54.000 0.052 0.000 0.937 141 D CB 0.134 41.067 40.800 0.222 0.000 0.882 141 D HN -0.071 nan 8.370 nan 0.000 0.531 142 S N -1.999 113.543 115.700 -0.263 0.000 2.960 142 S HA 0.328 4.799 4.470 0.000 0.000 0.256 142 S C 1.604 176.026 174.600 -0.296 0.000 1.017 142 S CA -0.060 57.896 58.200 -0.407 0.000 1.144 142 S CB 1.237 63.837 63.200 -1.000 0.000 1.109 142 S HN 0.293 nan 8.310 nan 0.000 0.638 143 G N 3.065 111.766 108.800 -0.165 0.000 2.366 143 G HA2 -0.418 3.542 3.960 0.000 0.000 0.263 143 G HA3 -0.418 3.542 3.960 0.000 0.000 0.263 143 G C 0.754 175.609 174.900 -0.074 0.000 0.986 143 G CA 1.249 46.295 45.100 -0.089 0.000 0.632 143 G HN 0.553 nan 8.290 nan 0.000 0.555 144 K N 0.054 120.364 120.400 -0.150 0.000 2.675 144 K HA 0.110 4.430 4.320 0.000 0.000 0.194 144 K C 1.858 178.537 176.600 0.131 0.000 1.029 144 K CA 0.489 56.741 56.287 -0.058 0.000 0.980 144 K CB -0.162 32.215 32.500 -0.205 0.000 0.803 144 K HN 0.402 nan 8.250 nan 0.000 0.493 145 L N 1.059 122.349 121.223 0.112 0.000 2.841 145 L HA -0.164 4.176 4.340 0.000 0.000 0.249 145 L C 0.800 177.716 176.870 0.076 0.000 1.177 145 L CA 1.430 56.351 54.840 0.135 0.000 0.864 145 L CB -0.748 41.355 42.059 0.074 0.000 1.026 145 L HN 0.196 nan 8.230 nan 0.000 0.457 146 N N -2.894 115.854 118.700 0.081 0.000 2.104 146 N HA 0.071 4.811 4.740 0.000 0.000 0.227 146 N C 0.476 176.021 175.510 0.059 0.000 1.321 146 N CA -0.091 52.987 53.050 0.046 0.000 0.877 146 N CB 0.420 38.923 38.487 0.027 0.000 1.117 146 N HN 0.397 nan 8.380 nan 0.000 0.486 147 Q N -0.362 119.496 119.800 0.096 0.000 2.397 147 Q HA 0.373 4.713 4.340 0.000 0.000 0.193 147 Q C -0.657 175.421 176.000 0.130 0.000 1.083 147 Q CA -0.263 55.600 55.803 0.100 0.000 1.108 147 Q CB 1.196 29.994 28.738 0.099 0.000 1.172 147 Q HN -0.107 nan 8.270 nan 0.000 0.617 148 V N 1.631 121.615 119.914 0.117 0.000 2.340 148 V HA 0.361 4.481 4.120 0.000 0.000 0.277 148 V C -0.736 175.441 176.094 0.137 0.000 1.017 148 V CA -0.352 62.017 62.300 0.116 0.000 0.820 148 V CB 0.848 32.710 31.823 0.065 0.000 1.028 148 V HN 0.524 nan 8.190 nan 0.000 0.436 149 I N 4.341 125.036 120.570 0.209 0.000 2.525 149 I HA 0.651 4.821 4.170 0.000 0.000 0.301 149 I C 0.776 176.979 176.117 0.145 0.000 0.992 149 I CA -0.134 61.278 61.300 0.186 0.000 1.162 149 I CB 2.405 40.550 38.000 0.242 0.000 1.332 149 I HN 0.709 nan 8.210 nan 0.000 0.458 150 T N 4.420 119.036 114.554 0.104 0.000 2.882 150 T HA 0.303 4.653 4.350 0.000 0.000 0.287 150 T C 1.289 176.026 174.700 0.061 0.000 1.014 150 T CA -0.736 61.412 62.100 0.079 0.000 1.049 150 T CB 1.232 70.149 68.868 0.080 0.000 1.001 150 T HN 0.610 nan 8.240 nan 0.000 0.525 151 L N -0.010 121.234 121.223 0.034 0.000 2.141 151 L HA -0.002 4.338 4.340 0.000 0.000 0.209 151 L C 2.460 179.311 176.870 -0.032 0.000 1.094 151 L CA 1.214 56.034 54.840 -0.033 0.000 0.763 151 L CB -0.846 41.184 42.059 -0.049 0.000 0.908 151 L HN 0.734 nan 8.230 nan 0.000 0.437 152 Y N 1.317 121.571 120.300 -0.077 0.000 2.128 152 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 152 Y C 2.623 178.486 175.900 -0.061 0.000 1.154 152 Y CA 1.993 60.050 58.100 -0.071 0.000 1.149 152 Y CB -0.186 38.246 38.460 -0.047 0.000 0.976 152 Y HN 0.183 nan 8.280 nan 0.000 0.505 153 E N -0.490 119.863 120.200 0.256 0.000 2.204 153 E HA -0.178 4.172 4.350 0.000 0.000 0.194 153 E C 1.945 178.517 176.600 -0.047 0.000 0.989 153 E CA 0.684 57.178 56.400 0.155 0.000 0.824 153 E CB -0.230 29.567 29.700 0.162 0.000 0.756 153 E HN 0.432 nan 8.360 nan 0.000 0.477 154 L N 0.478 121.625 121.223 -0.125 0.000 2.353 154 L HA -0.079 4.261 4.340 0.000 0.000 0.220 154 L C 0.857 177.598 176.870 -0.215 0.000 1.133 154 L CA 1.070 55.734 54.840 -0.294 0.000 0.798 154 L CB -0.202 41.678 42.059 -0.298 0.000 0.922 154 L HN 0.120 nan 8.230 nan 0.000 0.445 160 T N -1.400 113.239 114.554 0.142 0.000 2.867 160 T HA -0.006 4.344 4.350 0.000 0.000 0.268 160 T C 1.054 175.938 174.700 0.305 0.000 1.057 160 T CA 1.145 63.386 62.100 0.236 0.000 1.136 160 T CB -0.208 68.838 68.868 0.296 0.000 0.874 160 T HN 0.265 nan 8.240 nan 0.000 0.466 161 V N 0.880 120.855 119.914 0.102 0.000 2.567 161 V HA 0.727 4.847 4.120 0.000 0.000 0.289 161 V C 0.094 176.167 176.094 -0.034 0.000 1.049 161 V CA -0.845 61.404 62.300 -0.084 0.000 0.969 161 V CB 1.304 33.005 31.823 -0.203 0.000 0.995 161 V HN 0.228 nan 8.190 nan 0.000 0.471 162 N N 2.314 121.202 118.700 0.313 0.000 2.300 162 N HA 0.155 4.895 4.740 0.000 0.000 0.231 162 N C -0.632 175.046 175.510 0.280 0.000 1.406 162 N CA -0.378 52.743 53.050 0.119 0.000 1.064 162 N CB 0.265 38.757 38.487 0.008 0.000 1.280 162 N HN 0.887 nan 8.380 nan 0.000 0.547 163 W N 0.787 121.866 121.300 -0.369 0.000 2.225 163 W HA 0.283 4.943 4.660 0.000 0.000 0.377 163 W C 1.426 177.826 176.519 -0.200 0.000 1.418 163 W CA -0.667 56.480 57.345 -0.329 0.000 1.562 163 W CB 0.589 29.699 29.460 -0.585 0.000 1.297 163 W HN 0.067 nan 8.180 nan 0.000 0.686 164 E N 0.457 120.822 120.200 0.275 0.000 2.147 164 E HA -0.273 4.077 4.350 0.000 0.000 0.199 164 E C 1.503 178.542 176.600 0.731 0.000 1.005 164 E CA 1.925 58.623 56.400 0.498 0.000 0.810 164 E CB -0.409 29.617 29.700 0.543 0.000 0.736 164 E HN 0.435 nan 8.360 nan 0.000 0.460 165 F N 0.184 120.559 119.950 0.707 0.000 2.802 165 F HA 0.126 4.653 4.527 0.000 0.000 0.300 165 F C 0.884 176.750 175.800 0.109 0.000 1.168 165 F CA -0.032 58.161 58.000 0.323 0.000 1.433 165 F CB -1.128 37.935 39.000 0.104 0.000 1.115 165 F HN -0.116 nan 8.300 nan 0.000 0.582 166 H N 2.396 121.538 119.070 0.121 0.000 2.972 166 H HA 0.206 4.762 4.556 0.000 0.000 0.343 166 H C 1.077 176.496 175.328 0.152 0.000 1.054 166 H CA 0.357 56.456 56.048 0.086 0.000 1.412 166 H CB 0.377 30.172 29.762 0.054 0.000 1.385 166 H HN 0.216 nan 8.280 nan 0.000 0.600 167 R N 1.427 121.599 120.500 -0.546 0.000 3.954 167 R HA -0.204 4.136 4.340 0.000 0.000 0.422 167 R C -0.119 175.991 176.300 -0.318 0.000 1.091 167 R CA 1.005 56.873 56.100 -0.387 0.000 1.168 167 R CB -2.159 28.033 30.300 -0.181 0.000 1.752 167 R HN 0.830 nan 8.270 nan 0.000 0.547 168 M N 2.110 121.367 119.600 -0.572 0.000 2.228 168 M HA 0.212 4.692 4.480 0.000 0.000 0.351 168 M C -1.802 173.966 176.300 -0.886 0.000 1.233 168 M CA -1.078 53.447 55.300 -1.291 0.000 1.129 168 M CB 0.756 32.518 32.600 -1.398 0.000 1.604 168 M HN -0.249 nan 8.290 nan 0.000 0.457 169 P HA -0.038 nan 4.420 nan 0.000 0.267 169 P C -0.349 176.666 177.300 -0.475 0.000 1.201 169 P CA 0.264 63.045 63.100 -0.532 0.000 0.775 169 P CB 0.436 31.819 31.700 -0.528 0.000 0.854 170 E N 0.694 120.723 120.200 -0.286 0.000 2.072 170 E HA -0.147 4.203 4.350 0.000 0.000 0.190 170 E C 1.929 178.425 176.600 -0.174 0.000 0.982 170 E CA 1.636 57.906 56.400 -0.218 0.000 0.803 170 E CB -0.335 29.290 29.700 -0.124 0.000 0.755 170 E HN 0.546 nan 8.360 nan 0.000 0.453 171 S N 1.463 117.080 115.700 -0.139 0.000 2.383 171 S HA -0.146 4.325 4.470 0.000 0.000 0.229 171 S C 2.100 176.695 174.600 -0.007 0.000 1.030 171 S CA 0.919 59.087 58.200 -0.054 0.000 1.002 171 S CB -0.515 62.690 63.200 0.009 0.000 0.829 171 S HN 0.176 nan 8.310 nan 0.000 0.467 172 L N -0.078 120.944 121.223 -0.336 0.000 2.270 172 L HA 0.131 4.471 4.340 0.000 0.000 0.210 172 L C 2.567 179.236 176.870 -0.334 0.000 1.104 172 L CA 0.328 54.780 54.840 -0.648 0.000 0.804 172 L CB -0.583 40.306 42.059 -1.949 0.000 0.937 172 L HN 0.278 nan 8.230 nan 0.000 0.450 173 L N -0.095 120.898 121.223 -0.383 0.000 2.017 173 L HA -0.260 4.080 4.340 0.000 0.000 0.208 173 L C 2.541 179.310 176.870 -0.168 0.000 1.073 173 L CA 1.874 56.510 54.840 -0.339 0.000 0.745 173 L CB -0.966 40.873 42.059 -0.366 0.000 0.894 173 L HN 0.225 nan 8.230 nan 0.000 0.432 174 Y N -0.715 119.450 120.300 -0.225 0.000 2.102 174 Y HA -0.382 4.168 4.550 0.000 0.000 0.280 174 Y C 2.300 178.057 175.900 -0.238 0.000 1.178 174 Y CA 2.263 60.214 58.100 -0.247 0.000 1.146 174 Y CB -0.811 37.456 38.460 -0.323 0.000 0.968 174 Y HN 0.318 nan 8.280 nan 0.000 0.504 175 Y N -1.194 119.037 120.300 -0.114 0.000 2.421 175 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 175 Y C 2.663 178.476 175.900 -0.145 0.000 1.136 175 Y CA 1.196 59.206 58.100 -0.151 0.000 1.255 175 Y CB -0.625 37.910 38.460 0.125 0.000 0.991 175 Y HN 0.252 nan 8.280 nan 0.000 0.552 176 C N -0.846 118.453 119.300 -0.002 0.000 2.485 176 C HA -0.023 4.437 4.460 0.000 0.000 0.277 176 C C 2.541 177.470 174.990 -0.101 0.000 1.376 176 C CA 0.368 59.376 59.018 -0.018 0.000 1.759 176 C CB -1.141 26.558 27.740 -0.069 0.000 1.970 176 C HN 0.500 nan 8.230 nan 0.000 0.509 177 L N 0.780 121.877 121.223 -0.210 0.000 2.179 177 L HA -0.043 4.297 4.340 0.000 0.000 0.208 177 L C 2.547 179.264 176.870 -0.255 0.000 1.096 177 L CA 0.951 55.657 54.840 -0.225 0.000 0.779 177 L CB -0.570 41.348 42.059 -0.235 0.000 0.922 177 L HN 0.140 nan 8.230 nan 0.000 0.443 178 K N 0.864 121.030 120.400 -0.390 0.000 2.097 178 K HA -0.211 4.109 4.320 0.000 0.000 0.214 178 K C -0.626 175.865 176.600 -0.183 0.000 1.052 178 K CA 2.012 58.081 56.287 -0.363 0.000 0.932 178 K CB -1.332 30.909 32.500 -0.432 0.000 0.716 178 K HN 0.118 nan 8.250 nan 0.000 0.455 179 P HA -0.156 nan 4.420 nan 0.000 0.217 179 P C 0.893 178.149 177.300 -0.072 0.000 1.148 179 P CA 0.966 64.026 63.100 -0.066 0.000 0.828 179 P CB 0.063 31.746 31.700 -0.029 0.000 0.783 180 L N -1.579 119.585 121.223 -0.099 0.000 2.201 180 L HA -0.124 4.216 4.340 0.000 0.000 0.212 180 L C 2.323 179.131 176.870 -0.104 0.000 1.105 180 L CA 1.523 56.301 54.840 -0.105 0.000 0.775 180 L CB -1.429 40.543 42.059 -0.145 0.000 0.913 180 L HN 0.052 nan 8.230 nan 0.000 0.440 181 C N -1.066 118.166 119.300 -0.114 0.000 2.457 181 C HA -0.035 4.425 4.460 0.000 0.000 0.278 181 C C 1.009 175.959 174.990 -0.068 0.000 1.309 181 C CA -0.534 58.428 59.018 -0.094 0.000 1.735 181 C CB -0.713 26.965 27.740 -0.103 0.000 1.992 181 C HN 0.404 nan 8.230 nan 0.000 0.493 182 D N -0.349 120.013 120.400 -0.065 0.000 2.354 182 D HA 0.262 4.902 4.640 0.000 0.000 0.247 182 D C 0.680 176.955 176.300 -0.041 0.000 1.138 182 D CA -0.066 53.909 54.000 -0.043 0.000 0.958 182 D CB 0.162 40.940 40.800 -0.036 0.000 1.144 182 D HN 0.241 nan 8.370 nan 0.000 0.458 183 R N -0.051 120.432 120.500 -0.029 0.000 3.954 183 R HA -0.232 4.108 4.340 0.000 0.000 0.422 183 R C -0.471 175.810 176.300 -0.032 0.000 1.091 183 R CA 0.568 56.653 56.100 -0.026 0.000 1.168 183 R CB -2.149 28.136 30.300 -0.026 0.000 1.752 183 R HN 0.519 nan 8.270 nan 0.000 0.547 184 N N 0.272 118.950 118.700 -0.037 0.000 2.701 184 N HA -0.245 4.495 4.740 0.000 0.000 0.257 184 N C 0.387 175.868 175.510 -0.048 0.000 0.969 184 N CA 1.419 54.445 53.050 -0.040 0.000 0.786 184 N CB -0.374 38.096 38.487 -0.029 0.000 0.917 184 N HN 0.440 nan 8.380 nan 0.000 0.541 185 R N -1.282 119.179 120.500 -0.064 0.000 2.365 185 R HA 0.497 4.837 4.340 0.000 0.000 0.223 185 R C 0.337 176.568 176.300 -0.114 0.000 0.899 185 R CA 0.578 56.632 56.100 -0.077 0.000 1.059 185 R CB 0.683 30.937 30.300 -0.076 0.000 1.086 185 R HN 0.346 nan 8.270 nan 0.000 0.522 186 A N 0.231 122.983 122.820 -0.113 0.000 2.606 186 A HA 0.679 4.999 4.320 0.000 0.000 0.293 186 A C -1.046 176.479 177.584 -0.098 0.000 1.082 186 A CA -0.447 51.509 52.037 -0.135 0.000 0.685 186 A CB 1.715 20.597 19.000 -0.197 0.000 1.284 186 A HN -0.007 nan 8.150 nan 0.000 0.408 187 T N 1.611 116.113 114.554 -0.087 0.000 2.848 187 T HA 0.604 4.954 4.350 0.000 0.000 0.285 187 T C -0.275 174.396 174.700 -0.049 0.000 0.995 187 T CA -0.305 61.761 62.100 -0.057 0.000 0.970 187 T CB 1.151 69.995 68.868 -0.041 0.000 0.976 187 T HN 0.581 nan 8.240 nan 0.000 0.441 188 M N 3.038 122.618 119.600 -0.033 0.000 2.367 188 M HA 0.543 5.023 4.480 0.000 0.000 0.339 188 M C -0.903 175.394 176.300 -0.005 0.000 1.177 188 M CA -0.794 54.498 55.300 -0.013 0.000 1.068 188 M CB 1.256 33.865 32.600 0.015 0.000 1.602 188 M HN 0.331 nan 8.290 nan 0.000 0.457 189 L N 3.249 124.472 121.223 -0.001 0.000 2.325 189 L HA 0.534 4.874 4.340 0.000 0.000 0.281 189 L C -0.284 176.579 176.870 -0.010 0.000 1.004 189 L CA -0.904 53.933 54.840 -0.005 0.000 0.823 189 L CB 1.232 43.290 42.059 -0.001 0.000 1.236 189 L HN 0.680 nan 8.230 nan 0.000 0.415 190 K N 0.494 120.883 120.400 -0.019 0.000 2.139 190 K HA 0.564 4.884 4.320 0.000 0.000 0.243 190 K C -1.014 175.568 176.600 -0.031 0.000 0.983 190 K CA -0.860 55.407 56.287 -0.033 0.000 0.890 190 K CB 1.927 34.401 32.500 -0.044 0.000 1.090 190 K HN 0.501 nan 8.250 nan 0.000 0.445 191 D N -0.671 119.707 120.400 -0.038 0.000 2.511 191 D HA -0.058 4.582 4.640 0.000 0.000 0.276 191 D C 0.981 177.261 176.300 -0.034 0.000 1.220 191 D CA -0.383 53.597 54.000 -0.033 0.000 1.077 191 D CB 0.302 41.081 40.800 -0.036 0.000 1.126 191 D HN 0.763 nan 8.370 nan 0.000 0.583 192 E N -0.147 120.035 120.200 -0.031 0.000 2.147 192 E HA -0.314 4.036 4.350 0.000 0.000 0.199 192 E C 0.022 176.602 176.600 -0.033 0.000 1.005 192 E CA 1.394 57.777 56.400 -0.029 0.000 0.810 192 E CB -0.773 28.912 29.700 -0.026 0.000 0.736 192 E HN 0.463 nan 8.360 nan 0.000 0.460 193 N N 1.748 120.426 118.700 -0.038 0.000 2.994 193 N HA 0.093 4.833 4.740 0.000 0.000 0.306 193 N C -1.316 174.162 175.510 -0.054 0.000 1.348 193 N CA 0.085 53.109 53.050 -0.043 0.000 1.109 193 N CB 0.473 38.934 38.487 -0.044 0.000 1.415 193 N HN 0.102 nan 8.380 nan 0.000 0.529 194 D N 0.987 121.356 120.400 -0.051 0.000 2.827 194 D HA -0.256 4.384 4.640 0.000 0.000 0.217 194 D C -0.148 176.100 176.300 -0.087 0.000 1.233 194 D CA 1.096 55.059 54.000 -0.060 0.000 0.618 194 D CB -0.323 40.443 40.800 -0.056 0.000 0.984 194 D HN 0.450 nan 8.370 nan 0.000 0.399 195 K N 0.494 120.842 120.400 -0.086 0.000 2.358 195 K HA 0.413 4.733 4.320 0.000 0.000 0.260 195 K C -0.452 176.086 176.600 -0.103 0.000 0.956 195 K CA -0.889 55.330 56.287 -0.114 0.000 0.834 195 K CB 1.266 33.709 32.500 -0.095 0.000 1.102 195 K HN -0.083 nan 8.250 nan 0.000 0.431 196 V N 6.577 126.407 119.914 -0.140 0.000 2.540 196 V HA -0.062 4.058 4.120 0.000 0.000 0.297 196 V C 1.044 177.107 176.094 -0.052 0.000 1.024 196 V CA 0.374 62.629 62.300 -0.075 0.000 1.105 196 V CB 0.589 32.388 31.823 -0.041 0.000 0.938 196 V HN 0.799 nan 8.190 nan 0.000 0.482 197 I N 3.232 123.788 120.570 -0.024 0.000 4.338 197 I HA 0.420 4.590 4.170 0.000 0.000 0.315 197 I C 0.809 176.932 176.117 0.011 0.000 1.262 197 I CA 0.769 62.063 61.300 -0.011 0.000 1.298 197 I CB 0.066 38.056 38.000 -0.016 0.000 1.257 197 I HN 0.670 nan 8.210 nan 0.000 0.444 198 A N 0.803 123.632 122.820 0.014 0.000 2.583 198 A HA 0.833 5.153 4.320 0.000 0.000 0.289 198 A C -1.306 176.295 177.584 0.028 0.000 1.151 198 A CA -0.409 51.648 52.037 0.032 0.000 0.695 198 A CB 2.732 21.755 19.000 0.038 0.000 1.290 198 A HN 0.023 nan 8.150 nan 0.000 0.419 199 I N -0.625 119.973 120.570 0.047 0.000 3.004 199 I HA 0.516 4.686 4.170 0.000 0.000 0.305 199 I C -1.727 174.408 176.117 0.030 0.000 1.312 199 I CA -0.779 60.530 61.300 0.014 0.000 0.992 199 I CB 2.347 40.333 38.000 -0.022 0.000 1.282 199 I HN 0.839 nan 8.210 nan 0.000 0.449 200 K N 5.750 126.130 120.400 -0.034 0.000 2.471 200 K HA 0.683 5.003 4.320 0.000 0.000 0.252 200 K C -1.337 175.174 176.600 -0.149 0.000 0.938 200 K CA -0.671 55.593 56.287 -0.039 0.000 0.796 200 K CB 2.278 34.774 32.500 -0.007 0.000 1.161 200 K HN 0.413 nan 8.250 nan 0.000 0.425 201 V N 0.000 119.758 119.914 -0.260 0.000 2.409 201 V HA 0.000 4.120 4.120 0.000 0.000 0.244 201 V CA 0.000 62.104 62.300 -0.327 0.000 1.235 201 V CB 0.000 31.405 31.823 -0.697 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556