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 3cjx_1_D DATA FIRST_RESID 10 DATA SEQUENCE QEKLLTVDTT AHPFLKALGG HEGTDIFPLF XDPYNGLXVX RASFAPGLTL DATA SEQUENCE PLHFHTGTVH XYTISGCWYY TEYPGQKQTA GCYLYEPGGS IHQFNTPRDN DATA SEQUENCE EGQTEVIFXL SGCNVNFTQD GTYLGLSDAG VIKNWVDRAI REQDNGLRYI DATA SEQUENCE AAAVPTYAA 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 10 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 10 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 11 E N -0.244 119.956 120.200 0.000 0.000 2.345 11 E HA 0.714 5.064 4.350 -0.000 0.000 0.259 11 E C -0.083 176.518 176.600 0.002 0.000 1.117 11 E CA -0.465 55.935 56.400 0.001 0.000 0.913 11 E CB 1.450 31.151 29.700 0.002 0.000 1.057 11 E HN 0.299 nan 8.360 nan 0.000 0.432 12 K N 0.663 121.065 120.400 0.003 0.000 2.433 12 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 12 K C -1.432 175.172 176.600 0.007 0.000 1.015 12 K CA -1.038 55.252 56.287 0.005 0.000 0.860 12 K CB 1.438 33.941 32.500 0.005 0.000 1.359 12 K HN 0.403 nan 8.250 nan 0.000 0.452 13 L N 2.389 123.617 121.223 0.009 0.000 2.312 13 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 13 L C -0.813 176.068 176.870 0.018 0.000 1.070 13 L CA -0.130 54.717 54.840 0.011 0.000 0.805 13 L CB 1.126 43.189 42.059 0.008 0.000 1.174 13 L HN 0.487 nan 8.230 nan 0.000 0.434 14 L N 4.192 125.430 121.223 0.025 0.000 2.385 14 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 14 L C 0.238 177.134 176.870 0.043 0.000 1.125 14 L CA 0.170 55.033 54.840 0.039 0.000 0.890 14 L CB 0.065 42.159 42.059 0.059 0.000 1.251 14 L HN 0.600 nan 8.230 nan 0.000 0.445 15 T N 2.484 117.061 114.554 0.039 0.000 2.903 15 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 15 T C -0.970 173.758 174.700 0.048 0.000 1.093 15 T CA -0.399 61.723 62.100 0.036 0.000 1.002 15 T CB 1.856 70.737 68.868 0.021 0.000 1.127 15 T HN 0.088 nan 8.240 nan 0.000 0.488 16 V N 3.953 123.891 119.914 0.041 0.000 2.623 16 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 16 V C -0.963 175.117 176.094 -0.024 0.000 1.054 16 V CA -0.946 61.386 62.300 0.052 0.000 0.882 16 V CB 1.917 33.798 31.823 0.096 0.000 1.002 16 V HN 0.908 nan 8.190 nan 0.000 0.424 17 D N 3.120 123.515 120.400 -0.009 0.000 2.396 17 D HA 0.203 4.843 4.640 -0.000 0.000 0.225 17 D C 1.335 177.498 176.300 -0.229 0.000 1.121 17 D CA 0.014 53.970 54.000 -0.074 0.000 0.853 17 D CB 1.982 42.780 40.800 -0.002 0.000 1.043 17 D HN 0.720 nan 8.370 nan 0.000 0.500 18 T N -0.444 113.827 114.554 -0.471 0.000 3.113 18 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 18 T C 1.443 175.995 174.700 -0.245 0.000 1.143 18 T CA 1.188 62.722 62.100 -0.942 0.000 1.090 18 T CB -0.270 68.135 68.868 -0.772 0.000 0.922 18 T HN 0.378 nan 8.240 nan 0.000 0.521 19 T N -2.260 112.256 114.554 -0.063 0.000 3.069 19 T HA 0.577 4.927 4.350 -0.000 0.000 0.252 19 T C 1.892 176.622 174.700 0.049 0.000 1.053 19 T CA 0.190 62.319 62.100 0.048 0.000 0.964 19 T CB -0.057 68.824 68.868 0.022 0.000 1.005 19 T HN 0.390 nan 8.240 nan 0.000 0.532 20 A N 0.923 123.767 122.820 0.039 0.000 2.178 20 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 20 A C 0.658 178.038 177.584 -0.341 0.000 1.157 20 A CA 0.091 52.068 52.037 -0.100 0.000 0.780 20 A CB -0.214 18.742 19.000 -0.074 0.000 0.828 20 A HN 0.704 nan 8.150 nan 0.000 0.476 21 H N -1.400 117.826 119.070 0.261 0.000 3.016 21 H HA 0.343 4.899 4.556 -0.000 0.000 0.362 21 H C -2.942 172.598 175.328 0.353 0.000 1.233 21 H CA -1.711 54.493 56.048 0.261 0.000 1.124 21 H CB 1.463 31.363 29.762 0.230 0.000 1.850 21 H HN 0.052 nan 8.280 nan 0.000 0.549 22 P HA 0.117 nan 4.420 nan 0.000 0.274 22 P C -0.275 177.269 177.300 0.406 0.000 1.237 22 P CA -0.294 63.019 63.100 0.354 0.000 0.793 22 P CB 0.600 32.421 31.700 0.203 0.000 0.977 23 F N 0.069 120.121 119.950 0.170 0.000 2.459 23 F HA 0.123 4.650 4.527 -0.000 0.000 0.346 23 F C 1.166 176.974 175.800 0.013 0.000 1.128 23 F CA -0.140 57.929 58.000 0.115 0.000 1.268 23 F CB -0.235 38.840 39.000 0.125 0.000 1.161 23 F HN 0.051 nan 8.300 nan 0.000 0.583 24 L N 4.614 125.875 121.223 0.063 0.000 2.410 24 L HA 0.121 4.460 4.340 -0.000 0.000 0.273 24 L C 0.268 177.279 176.870 0.235 0.000 1.144 24 L CA -0.381 54.508 54.840 0.082 0.000 0.863 24 L CB 0.076 42.159 42.059 0.039 0.000 1.140 24 L HN 0.374 nan 8.230 nan 0.000 0.463 25 K N 3.192 123.721 120.400 0.216 0.000 2.143 25 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 25 K C 0.386 177.140 176.600 0.258 0.000 1.001 25 K CA -0.233 56.173 56.287 0.197 0.000 0.915 25 K CB 1.537 34.116 32.500 0.131 0.000 1.047 25 K HN 0.740 nan 8.250 nan 0.000 0.458 26 A N 1.987 124.889 122.820 0.136 0.000 2.360 26 A HA -0.183 4.137 4.320 -0.000 0.000 0.289 26 A C 0.049 177.577 177.584 -0.095 0.000 1.437 26 A CA 0.025 52.105 52.037 0.071 0.000 0.734 26 A CB -1.955 17.115 19.000 0.117 0.000 1.145 26 A HN 0.613 nan 8.150 nan 0.000 0.374 27 L N 0.863 121.832 121.223 -0.424 0.000 2.640 27 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 27 L C 1.465 177.662 176.870 -1.122 0.000 1.229 27 L CA 2.112 56.210 54.840 -1.236 0.000 0.919 27 L CB 0.030 41.585 42.059 -0.841 0.000 1.168 27 L HN 2.132 nan 8.230 nan 0.000 0.496 28 G N 3.237 111.072 108.800 -1.608 0.000 2.283 28 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.280 28 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.280 28 G C 1.128 175.697 174.900 -0.552 0.000 1.029 28 G CA 0.815 45.350 45.100 -0.941 0.000 0.840 28 G HN 2.182 nan 8.290 nan 0.000 0.505 29 G N -1.758 106.908 108.800 -0.224 0.000 2.179 29 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 29 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 29 G C 0.224 175.151 174.900 0.046 0.000 0.977 29 G CA 0.838 45.924 45.100 -0.022 0.000 0.641 29 G HN 1.359 nan 8.290 nan 0.000 0.533 30 H N 1.356 120.382 119.070 -0.072 0.000 3.067 30 H HA 0.361 4.917 4.556 -0.000 0.000 0.265 30 H C 0.354 175.673 175.328 -0.014 0.000 1.234 30 H CA -0.790 55.231 56.048 -0.043 0.000 1.452 30 H CB 0.650 30.372 29.762 -0.066 0.000 1.527 30 H HN 0.105 nan 8.280 nan 0.000 0.486 31 E N 1.988 122.269 120.200 0.134 0.000 2.465 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 31 E C 1.208 177.865 176.600 0.094 0.000 0.980 31 E CA 0.939 57.396 56.400 0.095 0.000 0.927 31 E CB 0.686 30.434 29.700 0.080 0.000 0.934 31 E HN 1.039 nan 8.360 nan 0.000 0.459 32 G N 3.418 112.266 108.800 0.080 0.000 2.213 32 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 32 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 32 G C 0.349 175.296 174.900 0.078 0.000 0.992 32 G CA 0.259 45.412 45.100 0.089 0.000 0.632 32 G HN 0.546 nan 8.290 nan 0.000 0.511 33 T N 2.433 117.011 114.554 0.039 0.000 2.821 33 T HA 0.568 4.918 4.350 -0.000 0.000 0.307 33 T C -1.196 173.420 174.700 -0.140 0.000 1.034 33 T CA -0.403 61.636 62.100 -0.102 0.000 0.953 33 T CB 1.526 70.393 68.868 -0.002 0.000 0.968 33 T HN 0.234 nan 8.240 nan 0.000 0.462 34 D N 3.080 123.382 120.400 -0.164 0.000 2.252 34 D HA 0.634 5.274 4.640 -0.000 0.000 0.245 34 D C 0.146 176.511 176.300 0.109 0.000 1.009 34 D CA -0.483 53.536 54.000 0.032 0.000 0.870 34 D CB 1.877 42.749 40.800 0.119 0.000 1.251 34 D HN 0.550 nan 8.370 nan 0.000 0.460 35 I N -2.476 118.188 120.570 0.156 0.000 2.969 35 I HA 0.665 4.835 4.170 -0.000 0.000 0.307 35 I C -1.456 174.524 176.117 -0.228 0.000 1.149 35 I CA -1.117 60.206 61.300 0.040 0.000 1.008 35 I CB 2.536 40.507 38.000 -0.049 0.000 1.232 35 I HN 0.084 nan 8.210 nan 0.000 0.435 36 F N 5.537 125.098 119.950 -0.648 0.000 2.496 36 F HA 0.650 5.177 4.527 -0.000 0.000 0.341 36 F C -2.594 172.954 175.800 -0.421 0.000 1.134 36 F CA -2.508 55.049 58.000 -0.738 0.000 0.968 36 F CB 1.973 40.199 39.000 -1.289 0.000 1.205 36 F HN 0.286 nan 8.300 nan 0.000 0.436 37 P HA 0.261 nan 4.420 nan 0.000 0.279 37 P C -0.134 177.209 177.300 0.071 0.000 1.239 37 P CA -0.067 62.925 63.100 -0.181 0.000 0.789 37 P CB 2.054 33.414 31.700 -0.567 0.000 0.933 38 L N 1.353 122.605 121.223 0.049 0.000 2.614 38 L HA 0.390 4.730 4.340 -0.000 0.000 0.185 38 L C 0.896 177.915 176.870 0.248 0.000 1.098 38 L CA 0.428 55.356 54.840 0.147 0.000 0.852 38 L CB -0.050 42.047 42.059 0.064 0.000 1.213 38 L HN 0.307 nan 8.230 nan 0.000 0.491 42 P HA -0.037 nan 4.420 nan 0.000 0.225 42 P C 0.871 177.862 177.300 -0.515 0.000 1.148 42 P CA 0.833 63.653 63.100 -0.467 0.000 0.779 42 P CB 0.065 31.354 31.700 -0.685 0.000 0.780 43 Y N -0.941 119.367 120.300 0.014 0.000 2.269 43 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 43 Y C 2.097 178.017 175.900 0.032 0.000 1.120 43 Y CA 0.837 58.948 58.100 0.017 0.000 1.159 43 Y CB -1.191 37.273 38.460 0.007 0.000 1.024 43 Y HN -0.035 nan 8.280 nan 0.000 0.532 44 N N -0.445 118.350 118.700 0.158 0.000 2.412 44 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 44 N C 1.065 176.625 175.510 0.085 0.000 1.101 44 N CA 1.024 54.147 53.050 0.122 0.000 0.881 44 N CB 0.271 38.844 38.487 0.143 0.000 0.969 44 N HN 0.436 nan 8.380 nan 0.000 0.459 45 G N 1.366 110.194 108.800 0.046 0.000 2.272 45 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 45 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 45 G C -0.378 174.558 174.900 0.060 0.000 1.067 45 G CA 0.318 45.436 45.100 0.030 0.000 0.902 45 G HN 0.301 nan 8.290 nan 0.000 0.500 51 A N 1.193 124.152 122.820 0.232 0.000 2.401 51 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 51 A C -1.102 176.476 177.584 -0.010 0.000 1.075 51 A CA -0.559 51.520 52.037 0.070 0.000 0.746 51 A CB 2.211 21.172 19.000 -0.063 0.000 1.277 51 A HN 0.397 nan 8.150 nan 0.000 0.425 52 S N 0.828 116.367 115.700 -0.269 0.000 2.605 52 S HA 0.747 5.217 4.470 -0.000 0.000 0.308 52 S C -1.527 172.817 174.600 -0.428 0.000 1.113 52 S CA -0.354 57.693 58.200 -0.255 0.000 1.049 52 S CB -0.028 62.964 63.200 -0.347 0.000 1.001 52 S HN 0.427 nan 8.310 nan 0.000 0.480 53 F N 2.892 122.884 119.950 0.070 0.000 2.458 53 F HA 0.714 5.241 4.527 -0.000 0.000 0.336 53 F C 0.747 176.603 175.800 0.093 0.000 1.114 53 F CA -0.743 57.313 58.000 0.094 0.000 0.987 53 F CB 1.625 40.735 39.000 0.183 0.000 1.130 53 F HN 0.679 nan 8.300 nan 0.000 0.458 54 A N 3.826 126.790 122.820 0.240 0.000 2.287 54 A HA 0.695 5.015 4.320 -0.000 0.000 0.273 54 A C -2.504 175.188 177.584 0.180 0.000 1.091 54 A CA -1.599 50.535 52.037 0.161 0.000 0.817 54 A CB -0.100 18.967 19.000 0.111 0.000 1.069 54 A HN 0.464 nan 8.150 nan 0.000 0.492 55 P HA 0.307 nan 4.420 nan 0.000 0.272 55 P C 0.747 178.106 177.300 0.099 0.000 1.240 55 P CA 1.449 64.615 63.100 0.110 0.000 0.791 55 P CB 0.420 32.168 31.700 0.080 0.000 0.978 56 G N 0.135 108.986 108.800 0.085 0.000 2.249 56 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 56 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 56 G C -0.270 174.671 174.900 0.068 0.000 1.036 56 G CA -0.128 45.014 45.100 0.070 0.000 0.824 56 G HN 0.380 nan 8.290 nan 0.000 0.504 57 L N -0.351 120.922 121.223 0.082 0.000 2.360 57 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 57 L C 0.350 177.245 176.870 0.042 0.000 1.057 57 L CA -0.636 54.258 54.840 0.089 0.000 0.803 57 L CB 2.036 44.201 42.059 0.178 0.000 1.207 57 L HN 0.100 nan 8.230 nan 0.000 0.445 58 T N 2.926 117.500 114.554 0.034 0.000 2.949 58 T HA 0.520 4.870 4.350 -0.000 0.000 0.300 58 T C -0.292 174.419 174.700 0.017 0.000 0.988 58 T CA -0.460 61.644 62.100 0.006 0.000 0.993 58 T CB 1.177 70.040 68.868 -0.009 0.000 0.984 58 T HN 0.262 nan 8.240 nan 0.000 0.442 59 L N 3.792 125.052 121.223 0.062 0.000 2.416 59 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 59 L C -2.077 174.809 176.870 0.027 0.000 1.065 59 L CA -2.645 52.217 54.840 0.035 0.000 0.798 59 L CB 0.867 42.982 42.059 0.093 0.000 1.267 59 L HN 0.344 nan 8.230 nan 0.000 0.467 60 P HA 0.172 nan 4.420 nan 0.000 0.276 60 P C -0.776 176.568 177.300 0.074 0.000 1.244 60 P CA -0.529 62.591 63.100 0.034 0.000 0.801 60 P CB 0.500 32.218 31.700 0.030 0.000 1.006 61 L N 2.916 124.177 121.223 0.063 0.000 2.584 61 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 61 L C 1.245 178.193 176.870 0.131 0.000 1.195 61 L CA 0.270 55.136 54.840 0.043 0.000 0.920 61 L CB -0.480 41.614 42.059 0.059 0.000 1.173 61 L HN 0.535 nan 8.230 nan 0.000 0.489 62 H N 3.582 122.696 119.070 0.072 0.000 2.504 62 H HA 0.240 4.796 4.556 -0.000 0.000 0.322 62 H C -1.382 173.978 175.328 0.054 0.000 1.055 62 H CA -0.884 55.214 56.048 0.083 0.000 1.231 62 H CB 1.321 31.109 29.762 0.044 0.000 1.417 62 H HN 0.458 nan 8.280 nan 0.000 0.472 63 F N 6.304 126.345 119.950 0.152 0.000 2.361 63 F HA 0.227 4.753 4.527 -0.000 0.000 0.364 63 F C -0.780 175.065 175.800 0.075 0.000 1.120 63 F CA -0.755 57.258 58.000 0.021 0.000 1.102 63 F CB 0.479 39.564 39.000 0.143 0.000 1.183 63 F HN 0.750 nan 8.300 nan 0.000 0.476 64 H N 1.307 120.164 119.070 -0.354 0.000 2.472 64 H HA 0.347 4.903 4.556 -0.000 0.000 0.338 64 H C 0.827 175.895 175.328 -0.434 0.000 1.133 64 H CA -0.609 55.292 56.048 -0.244 0.000 1.216 64 H CB 1.071 30.764 29.762 -0.116 0.000 1.497 64 H HN 0.482 nan 8.280 nan 0.000 0.500 65 T N -0.317 114.250 114.554 0.022 0.000 2.985 65 T HA 0.212 4.562 4.350 -0.000 0.000 0.266 65 T C 1.001 175.729 174.700 0.046 0.000 1.076 65 T CA 0.453 62.579 62.100 0.043 0.000 1.135 65 T CB -0.351 68.603 68.868 0.143 0.000 0.890 65 T HN 0.775 nan 8.240 nan 0.000 0.480 66 G N 0.966 109.795 108.800 0.048 0.000 3.175 66 G HA2 0.552 4.512 3.960 -0.000 0.000 0.255 66 G HA3 0.552 4.512 3.960 -0.000 0.000 0.255 66 G C -0.441 174.404 174.900 -0.091 0.000 1.352 66 G CA -0.299 44.806 45.100 0.007 0.000 1.037 66 G HN 0.467 nan 8.290 nan 0.000 0.556 67 T N -2.378 112.113 114.554 -0.104 0.000 2.904 67 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 67 T C -0.465 174.031 174.700 -0.339 0.000 1.018 67 T CA -0.479 61.477 62.100 -0.238 0.000 1.075 67 T CB 1.566 70.382 68.868 -0.087 0.000 0.986 67 T HN 0.452 nan 8.240 nan 0.000 0.523 68 V N 3.405 123.029 119.914 -0.482 0.000 2.531 68 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 68 V C -0.232 175.699 176.094 -0.271 0.000 1.034 68 V CA -0.865 61.245 62.300 -0.317 0.000 0.865 68 V CB 1.400 33.004 31.823 -0.365 0.000 0.995 68 V HN 0.943 nan 8.190 nan 0.000 0.424 72 T N 7.480 121.916 114.554 -0.198 0.000 2.733 72 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 72 T C 1.249 175.799 174.700 -0.251 0.000 0.956 72 T CA -0.229 61.860 62.100 -0.019 0.000 0.987 72 T CB 0.588 69.513 68.868 0.094 0.000 0.920 72 T HN 0.625 nan 8.240 nan 0.000 0.470 73 I N 1.392 121.985 120.570 0.038 0.000 2.339 73 I HA 0.044 4.214 4.170 -0.000 0.000 0.245 73 I C 1.070 177.235 176.117 0.081 0.000 1.096 73 I CA 0.609 61.974 61.300 0.108 0.000 1.408 73 I CB 0.237 38.371 38.000 0.225 0.000 1.092 73 I HN 0.448 nan 8.210 nan 0.000 0.423 74 S N -1.275 114.490 115.700 0.108 0.000 2.638 74 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 74 S C -0.035 174.638 174.600 0.122 0.000 1.157 74 S CA -0.167 58.088 58.200 0.092 0.000 0.826 74 S CB 1.705 64.957 63.200 0.087 0.000 1.139 74 S HN 0.600 nan 8.310 nan 0.000 0.474 75 G N -0.034 108.822 108.800 0.092 0.000 2.539 75 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.256 75 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.256 75 G C -0.221 174.729 174.900 0.083 0.000 1.233 75 G CA -0.072 45.091 45.100 0.105 0.000 0.936 75 G HN 1.765 nan 8.290 nan 0.000 0.571 76 C N 1.272 120.641 119.300 0.115 0.000 2.931 76 C HA 0.815 5.275 4.460 -0.000 0.000 0.370 76 C C -1.143 173.908 174.990 0.102 0.000 1.071 76 C CA 0.356 59.395 59.018 0.035 0.000 1.266 76 C CB 0.351 28.087 27.740 -0.007 0.000 1.691 76 C HN 1.786 nan 8.230 nan 0.000 0.511 77 W N 5.431 126.639 121.300 -0.153 0.000 3.075 77 W HA 0.714 5.374 4.660 -0.000 0.000 0.334 77 W C -2.226 174.108 176.519 -0.309 0.000 1.243 77 W CA -1.014 56.100 57.345 -0.384 0.000 1.170 77 W CB 0.963 29.961 29.460 -0.770 0.000 1.452 77 W HN 0.959 nan 8.180 nan 0.000 0.572 78 Y N -0.739 119.384 120.300 -0.294 0.000 2.609 78 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 78 Y C -2.099 173.743 175.900 -0.095 0.000 1.129 78 Y CA -2.267 55.613 58.100 -0.366 0.000 1.040 78 Y CB 0.590 38.890 38.460 -0.266 0.000 1.310 78 Y HN 0.323 nan 8.280 nan 0.000 0.460 79 Y N 1.825 122.170 120.300 0.074 0.000 2.304 79 Y HA 0.285 4.835 4.550 -0.000 0.000 0.328 79 Y C 1.733 177.734 175.900 0.169 0.000 1.123 79 Y CA -0.172 57.969 58.100 0.068 0.000 1.218 79 Y CB 1.516 40.042 38.460 0.110 0.000 1.207 79 Y HN 0.927 nan 8.280 nan 0.000 0.495 80 T N 1.391 116.082 114.554 0.228 0.000 2.620 80 T HA -0.320 4.030 4.350 -0.000 0.000 0.267 80 T C 2.029 176.841 174.700 0.187 0.000 1.044 80 T CA 2.285 64.510 62.100 0.209 0.000 1.161 80 T CB -0.282 68.643 68.868 0.094 0.000 0.862 80 T HN 0.840 nan 8.240 nan 0.000 0.438 81 E N 0.264 120.542 120.200 0.130 0.000 2.409 81 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 81 E C 0.521 176.915 176.600 -0.343 0.000 1.024 81 E CA 0.594 56.923 56.400 -0.118 0.000 0.861 81 E CB -0.730 28.848 29.700 -0.203 0.000 0.788 81 E HN 0.841 nan 8.360 nan 0.000 0.521 82 Y N -0.611 119.777 120.300 0.147 0.000 2.511 82 Y HA 0.274 4.824 4.550 -0.000 0.000 0.356 82 Y C -1.795 174.148 175.900 0.072 0.000 1.002 82 Y CA -2.008 56.146 58.100 0.090 0.000 1.127 82 Y CB 2.015 40.525 38.460 0.083 0.000 1.137 82 Y HN 0.083 nan 8.280 nan 0.000 0.652 83 P HA -0.028 nan 4.420 nan 0.000 0.233 83 P C 1.406 178.604 177.300 -0.169 0.000 1.167 83 P CA 1.009 64.047 63.100 -0.103 0.000 0.770 83 P CB 0.432 32.034 31.700 -0.162 0.000 0.837 84 G N -0.267 108.495 108.800 -0.064 0.000 2.920 84 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 84 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 84 G C 0.833 175.689 174.900 -0.073 0.000 1.159 84 G CA 0.038 45.094 45.100 -0.074 0.000 0.784 84 G HN 0.335 nan 8.290 nan 0.000 0.535 85 Q N 0.758 120.519 119.800 -0.065 0.000 2.773 85 Q HA 0.201 4.541 4.340 -0.000 0.000 0.373 85 Q C -0.490 175.373 176.000 -0.228 0.000 0.940 85 Q CA -0.304 55.428 55.803 -0.118 0.000 1.015 85 Q CB 0.857 29.542 28.738 -0.088 0.000 1.349 85 Q HN 0.243 nan 8.270 nan 0.000 0.413 86 K N 1.416 121.673 120.400 -0.238 0.000 2.448 86 K HA 0.075 4.395 4.320 -0.000 0.000 0.278 86 K C 0.057 176.396 176.600 -0.434 0.000 1.009 86 K CA 0.131 56.228 56.287 -0.317 0.000 0.995 86 K CB 0.593 32.950 32.500 -0.240 0.000 0.917 86 K HN 0.143 nan 8.250 nan 0.000 0.481 87 Q N 2.381 121.738 119.800 -0.738 0.000 2.303 87 Q HA 0.182 4.522 4.340 -0.000 0.000 0.257 87 Q C 0.107 175.804 176.000 -0.505 0.000 0.941 87 Q CA -0.152 55.184 55.803 -0.779 0.000 0.931 87 Q CB 1.658 29.511 28.738 -1.476 0.000 1.215 87 Q HN 0.780 nan 8.270 nan 0.000 0.437 88 T N -2.325 112.057 114.554 -0.285 0.000 2.773 88 T HA 0.761 5.110 4.350 -0.000 0.000 0.278 88 T C -0.096 174.530 174.700 -0.124 0.000 1.011 88 T CA -0.846 61.162 62.100 -0.153 0.000 1.014 88 T CB 1.046 69.844 68.868 -0.116 0.000 1.293 88 T HN 0.539 nan 8.240 nan 0.000 0.554 89 A N -0.375 122.402 122.820 -0.071 0.000 2.580 89 A HA 0.455 4.775 4.320 -0.000 0.000 0.244 89 A C 1.644 179.165 177.584 -0.106 0.000 1.045 89 A CA 0.632 52.626 52.037 -0.072 0.000 0.761 89 A CB -1.615 17.380 19.000 -0.009 0.000 0.962 89 A HN 2.455 nan 8.150 nan 0.000 0.512 90 G N 0.871 109.538 108.800 -0.221 0.000 2.157 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 90 G C 0.261 175.085 174.900 -0.126 0.000 0.979 90 G CA 0.117 45.147 45.100 -0.116 0.000 0.650 90 G HN 1.171 nan 8.290 nan 0.000 0.529 91 C N 0.241 119.383 119.300 -0.262 0.000 2.401 91 C HA 0.697 5.156 4.460 -0.000 0.000 0.365 91 C C 0.239 175.229 174.990 0.001 0.000 1.250 91 C CA -0.813 58.143 59.018 -0.103 0.000 2.131 91 C CB 0.276 27.922 27.740 -0.156 0.000 2.445 91 C HN 0.429 nan 8.230 nan 0.000 0.550 92 Y N 2.969 123.321 120.300 0.086 0.000 2.409 92 Y HA 0.770 5.320 4.550 0.000 0.000 0.339 92 Y C -0.909 175.086 175.900 0.159 0.000 1.033 92 Y CA -1.115 57.119 58.100 0.224 0.000 1.094 92 Y CB 0.954 39.589 38.460 0.292 0.000 1.210 92 Y HN 0.635 nan 8.280 nan 0.000 0.456 93 L N 7.089 127.881 121.223 -0.719 0.000 2.410 93 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 93 L C -2.316 174.101 176.870 -0.755 0.000 0.983 93 L CA -0.825 53.702 54.840 -0.520 0.000 0.822 93 L CB 1.643 43.619 42.059 -0.138 0.000 1.285 93 L HN 0.671 nan 8.230 nan 0.000 0.409 94 Y N 3.548 123.557 120.300 -0.485 0.000 2.328 94 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 94 Y C -0.800 175.037 175.900 -0.105 0.000 0.966 94 Y CA -0.323 57.627 58.100 -0.251 0.000 1.136 94 Y CB 1.359 39.828 38.460 0.016 0.000 1.170 94 Y HN 0.703 nan 8.280 nan 0.000 0.470 95 E N 8.936 128.694 120.200 -0.737 0.000 2.165 95 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 95 E C -2.635 173.532 176.600 -0.722 0.000 0.889 95 E CA -2.412 53.712 56.400 -0.459 0.000 0.756 95 E CB 1.718 31.418 29.700 -0.001 0.000 1.131 95 E HN 0.434 nan 8.360 nan 0.000 0.411 96 P HA 0.106 nan 4.420 nan 0.000 0.279 96 P C 0.066 177.333 177.300 -0.054 0.000 1.252 96 P CA -0.401 62.542 63.100 -0.261 0.000 0.811 96 P CB 0.784 32.488 31.700 0.007 0.000 1.035 97 G N -0.503 108.288 108.800 -0.015 0.000 2.484 97 G HA2 0.318 4.278 3.960 -0.000 0.000 0.235 97 G HA3 0.318 4.278 3.960 -0.000 0.000 0.235 97 G C 0.971 175.807 174.900 -0.107 0.000 1.282 97 G CA 0.295 45.399 45.100 0.005 0.000 0.857 97 G HN 0.868 nan 8.290 nan 0.000 0.571 98 G N -0.072 108.538 108.800 -0.317 0.000 2.175 98 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.244 98 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.244 98 G C 0.686 175.261 174.900 -0.542 0.000 0.982 98 G CA 0.876 45.728 45.100 -0.413 0.000 0.641 98 G HN 1.912 nan 8.290 nan 0.000 0.527 99 S N -0.430 114.896 115.700 -0.624 0.000 2.616 99 S HA 0.760 5.230 4.470 -0.000 0.000 0.277 99 S C -0.061 174.025 174.600 -0.857 0.000 1.234 99 S CA -0.493 57.331 58.200 -0.627 0.000 1.028 99 S CB 2.609 65.503 63.200 -0.510 0.000 0.988 99 S HN 1.081 nan 8.310 nan 0.000 0.522 100 I N 1.900 122.047 120.570 -0.706 0.000 2.406 100 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 100 I C -1.190 174.430 176.117 -0.829 0.000 0.999 100 I CA -0.543 60.422 61.300 -0.559 0.000 1.124 100 I CB 1.028 38.930 38.000 -0.164 0.000 1.289 100 I HN 0.867 nan 8.210 nan 0.000 0.441 101 H N 4.622 123.301 119.070 -0.652 0.000 2.928 101 H HA 0.407 4.962 4.556 -0.000 0.000 0.371 101 H C -1.374 173.540 175.328 -0.690 0.000 1.186 101 H CA -0.798 54.777 56.048 -0.787 0.000 1.134 101 H CB 1.936 30.851 29.762 -1.412 0.000 1.824 101 H HN 0.484 nan 8.280 nan 0.000 0.554 102 Q N 2.605 122.310 119.800 -0.158 0.000 2.327 102 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 102 Q C -1.562 174.568 176.000 0.216 0.000 1.022 102 Q CA -0.803 55.005 55.803 0.009 0.000 0.773 102 Q CB 1.221 29.963 28.738 0.007 0.000 1.251 102 Q HN 0.502 nan 8.270 nan 0.000 0.457 103 F N 4.413 124.418 119.950 0.090 0.000 2.456 103 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 103 F C -0.586 175.094 175.800 -0.199 0.000 1.095 103 F CA 0.259 58.245 58.000 -0.022 0.000 1.216 103 F CB 0.641 39.521 39.000 -0.200 0.000 1.125 103 F HN 0.544 nan 8.300 nan 0.000 0.549 104 N N 2.943 121.119 118.700 -0.874 0.000 2.260 104 N HA 0.251 4.991 4.740 -0.000 0.000 0.293 104 N C -1.543 173.527 175.510 -0.734 0.000 1.058 104 N CA -0.679 51.941 53.050 -0.717 0.000 0.824 104 N CB 2.141 40.045 38.487 -0.971 0.000 1.551 104 N HN 0.544 nan 8.380 nan 0.000 0.475 105 T N -1.297 113.085 114.554 -0.286 0.000 2.770 105 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 105 T C -2.804 171.926 174.700 0.050 0.000 0.988 105 T CA -2.101 59.956 62.100 -0.071 0.000 0.957 105 T CB 1.575 70.492 68.868 0.082 0.000 0.930 105 T HN 0.107 nan 8.240 nan 0.000 0.443 106 P HA 0.112 nan 4.420 nan 0.000 0.267 106 P C 0.777 178.128 177.300 0.087 0.000 1.195 106 P CA -0.290 62.897 63.100 0.145 0.000 0.773 106 P CB 0.598 32.362 31.700 0.107 0.000 0.837 107 R N 1.622 122.165 120.500 0.071 0.000 2.189 107 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 107 R C 0.972 177.298 176.300 0.043 0.000 1.092 107 R CA 1.511 57.643 56.100 0.054 0.000 0.989 107 R CB -0.374 29.953 30.300 0.044 0.000 0.876 107 R HN 0.618 nan 8.270 nan 0.000 0.457 108 D N -0.805 119.617 120.400 0.036 0.000 2.325 108 D HA -0.019 4.621 4.640 -0.000 0.000 0.225 108 D C -0.277 176.040 176.300 0.029 0.000 1.096 108 D CA -0.202 53.813 54.000 0.025 0.000 0.844 108 D CB -0.333 40.474 40.800 0.011 0.000 0.925 108 D HN -0.144 nan 8.370 nan 0.000 0.513 109 N N 1.306 120.032 118.700 0.043 0.000 2.454 109 N HA 0.002 4.742 4.740 -0.000 0.000 0.254 109 N C 0.930 176.467 175.510 0.045 0.000 1.228 109 N CA 0.159 53.238 53.050 0.049 0.000 0.900 109 N CB 0.989 39.520 38.487 0.074 0.000 1.089 109 N HN 0.234 nan 8.380 nan 0.000 0.449 110 E N 0.226 120.449 120.200 0.038 0.000 2.166 110 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 110 E C 0.975 177.598 176.600 0.038 0.000 0.967 110 E CA 0.370 56.790 56.400 0.033 0.000 0.840 110 E CB 0.344 30.058 29.700 0.024 0.000 0.795 110 E HN 0.661 nan 8.360 nan 0.000 0.470 111 G N 0.150 108.977 108.800 0.045 0.000 3.135 111 G HA2 0.234 4.194 3.960 -0.000 0.000 0.159 111 G HA3 0.234 4.194 3.960 -0.000 0.000 0.159 111 G C -0.469 174.469 174.900 0.063 0.000 1.244 111 G CA -0.449 44.678 45.100 0.045 0.000 0.965 111 G HN -0.145 nan 8.290 nan 0.000 0.599 112 Q N 0.020 119.855 119.800 0.057 0.000 2.260 112 Q HA 0.448 4.788 4.340 -0.000 0.000 0.242 112 Q C -0.742 175.331 176.000 0.123 0.000 0.932 112 Q CA 0.089 55.938 55.803 0.077 0.000 0.891 112 Q CB 1.438 30.187 28.738 0.019 0.000 1.222 112 Q HN 0.344 nan 8.270 nan 0.000 0.453 113 T N 2.565 117.241 114.554 0.204 0.000 2.772 113 T HA 0.291 4.641 4.350 -0.000 0.000 0.288 113 T C -0.451 174.442 174.700 0.321 0.000 0.994 113 T CA -0.714 61.558 62.100 0.286 0.000 0.951 113 T CB 0.771 69.870 68.868 0.386 0.000 0.933 113 T HN 0.195 nan 8.240 nan 0.000 0.447 114 E N 2.773 123.124 120.200 0.251 0.000 2.151 114 E HA 0.574 4.924 4.350 -0.000 0.000 0.275 114 E C -0.188 176.590 176.600 0.296 0.000 0.936 114 E CA -0.643 55.893 56.400 0.227 0.000 0.777 114 E CB 2.090 31.877 29.700 0.144 0.000 1.108 114 E HN 0.525 nan 8.360 nan 0.000 0.401 115 V N 0.274 120.390 119.914 0.338 0.000 3.078 115 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 115 V C -0.527 175.785 176.094 0.363 0.000 1.138 115 V CA -1.035 61.490 62.300 0.376 0.000 1.007 115 V CB 2.417 34.483 31.823 0.405 0.000 1.045 115 V HN 0.655 nan 8.190 nan 0.000 0.432 116 I N 3.286 124.086 120.570 0.382 0.000 2.582 116 I HA 0.864 5.034 4.170 -0.000 0.000 0.292 116 I C -1.128 175.202 176.117 0.354 0.000 1.066 116 I CA -0.783 60.674 61.300 0.261 0.000 1.053 116 I CB 1.838 39.959 38.000 0.201 0.000 1.241 116 I HN 0.971 nan 8.210 nan 0.000 0.421 120 S N 2.618 118.331 115.700 0.023 0.000 2.565 120 S HA 0.953 5.423 4.470 -0.000 0.000 0.290 120 S C 0.320 174.927 174.600 0.012 0.000 1.150 120 S CA 0.362 58.588 58.200 0.043 0.000 1.058 120 S CB 1.651 64.893 63.200 0.070 0.000 1.032 120 S HN 1.347 nan 8.310 nan 0.000 0.510 121 G N 0.751 109.574 108.800 0.037 0.000 2.584 121 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.229 121 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.229 121 G C 0.040 174.962 174.900 0.037 0.000 1.320 121 G CA -0.333 44.792 45.100 0.042 0.000 0.891 121 G HN 1.650 nan 8.290 nan 0.000 0.573 122 C N -0.546 118.788 119.300 0.057 0.000 2.771 122 C HA 0.905 5.365 4.460 -0.000 0.000 0.333 122 C C -0.030 175.017 174.990 0.096 0.000 1.267 122 C CA -0.666 58.387 59.018 0.058 0.000 1.721 122 C CB 1.895 29.670 27.740 0.058 0.000 2.222 122 C HN 1.164 nan 8.230 nan 0.000 0.485 123 N N 0.753 119.504 118.700 0.084 0.000 2.442 123 N HA 0.545 5.285 4.740 -0.000 0.000 0.274 123 N C -1.405 174.179 175.510 0.123 0.000 1.002 123 N CA -0.048 53.074 53.050 0.120 0.000 0.910 123 N CB 2.011 40.515 38.487 0.028 0.000 1.244 123 N HN 0.709 nan 8.380 nan 0.000 0.492 124 V N 3.284 123.328 119.914 0.216 0.000 2.472 124 V HA 0.414 4.534 4.120 -0.000 0.000 0.290 124 V C 0.184 176.319 176.094 0.069 0.000 1.037 124 V CA -0.895 61.465 62.300 0.101 0.000 0.908 124 V CB 1.476 33.401 31.823 0.171 0.000 0.985 124 V HN 0.589 nan 8.190 nan 0.000 0.454 125 N N 2.775 121.381 118.700 -0.157 0.000 2.405 125 N HA 0.695 5.435 4.740 -0.000 0.000 0.299 125 N C -1.070 174.208 175.510 -0.387 0.000 1.075 125 N CA -0.148 52.840 53.050 -0.103 0.000 0.884 125 N CB 2.027 40.487 38.487 -0.045 0.000 1.194 125 N HN 0.488 nan 8.380 nan 0.000 0.491 126 F N -1.013 118.950 119.950 0.022 0.000 2.675 126 F HA 0.436 4.963 4.527 -0.000 0.000 0.324 126 F C 0.848 176.643 175.800 -0.008 0.000 1.106 126 F CA -0.769 57.228 58.000 -0.006 0.000 0.970 126 F CB 1.448 40.431 39.000 -0.028 0.000 1.385 126 F HN 0.259 nan 8.300 nan 0.000 0.489 127 T N -2.258 112.418 114.554 0.204 0.000 2.937 127 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 127 T C 0.508 175.254 174.700 0.076 0.000 1.012 127 T CA -0.595 61.564 62.100 0.099 0.000 0.997 127 T CB 1.564 70.469 68.868 0.061 0.000 1.136 127 T HN 0.461 nan 8.240 nan 0.000 0.551 128 Q N 0.895 120.714 119.800 0.033 0.000 2.077 128 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 128 Q C 1.774 177.770 176.000 -0.007 0.000 0.989 128 Q CA 2.200 58.006 55.803 0.004 0.000 0.853 128 Q CB -0.515 28.221 28.738 -0.002 0.000 0.907 128 Q HN 0.905 nan 8.270 nan 0.000 0.418 129 D N -1.400 119.003 120.400 0.006 0.000 2.378 129 D HA 0.037 4.677 4.640 -0.000 0.000 0.227 129 D C 0.515 176.817 176.300 0.004 0.000 1.012 129 D CA 0.806 54.805 54.000 -0.002 0.000 0.905 129 D CB -0.524 40.278 40.800 0.003 0.000 0.895 129 D HN 0.293 nan 8.370 nan 0.000 0.532 130 G N -0.446 108.371 108.800 0.029 0.000 2.291 130 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.271 130 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.271 130 G C 0.424 175.439 174.900 0.191 0.000 1.099 130 G CA 0.196 45.334 45.100 0.063 0.000 0.919 130 G HN 0.850 nan 8.290 nan 0.000 0.496 131 T N -0.625 114.036 114.554 0.178 0.000 2.752 131 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 131 T C 0.777 175.562 174.700 0.143 0.000 0.923 131 T CA 0.727 62.900 62.100 0.123 0.000 1.112 131 T CB 0.078 68.980 68.868 0.056 0.000 0.884 131 T HN 1.854 nan 8.240 nan 0.000 0.525 132 Y N 4.912 125.275 120.300 0.105 0.000 2.517 132 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 132 Y C 0.736 176.512 175.900 -0.206 0.000 1.247 132 Y CA -1.088 56.967 58.100 -0.076 0.000 1.774 132 Y CB -1.334 nan 38.460 nan 0.000 1.641 132 Y HN 0.792 nan 8.280 nan 0.000 0.457 133 L N 2.375 123.408 121.223 -0.317 0.000 2.491 133 L HA 0.344 4.683 4.340 -0.000 0.000 0.158 133 L C 1.963 178.704 176.870 -0.215 0.000 1.029 133 L CA 0.392 55.106 54.840 -0.210 0.000 1.656 133 L CB -0.211 41.745 42.059 -0.172 0.000 2.075 133 L HN 0.680 nan 8.230 nan 0.000 0.484 134 G N -0.848 107.856 108.800 -0.160 0.000 3.197 134 G HA2 0.397 4.357 3.960 -0.000 0.000 0.167 134 G HA3 0.397 4.357 3.960 -0.000 0.000 0.167 134 G C -0.754 174.066 174.900 -0.133 0.000 1.914 134 G CA -0.121 44.907 45.100 -0.120 0.000 0.956 134 G HN 0.368 nan 8.290 nan 0.000 0.480 135 L N -0.498 120.675 121.223 -0.084 0.000 2.830 135 L HA 0.409 4.749 4.340 -0.000 0.000 0.259 135 L C -1.359 175.492 176.870 -0.031 0.000 0.926 135 L CA -0.610 54.199 54.840 -0.052 0.000 0.993 135 L CB 1.933 43.970 42.059 -0.036 0.000 1.589 135 L HN 0.525 nan 8.230 nan 0.000 0.460 136 S N 0.834 116.524 115.700 -0.016 0.000 2.542 136 S HA 0.546 5.016 4.470 -0.000 0.000 0.245 136 S C -0.716 173.876 174.600 -0.013 0.000 1.325 136 S CA -0.870 57.316 58.200 -0.023 0.000 1.176 136 S CB 0.676 63.854 63.200 -0.037 0.000 1.045 136 S HN 0.618 nan 8.310 nan 0.000 0.481 137 D N 2.393 122.784 120.400 -0.015 0.000 2.511 137 D HA 0.613 5.253 4.640 -0.000 0.000 0.276 137 D C 1.445 177.725 176.300 -0.032 0.000 1.220 137 D CA -0.598 53.393 54.000 -0.016 0.000 1.077 137 D CB 0.137 40.926 40.800 -0.018 0.000 1.126 137 D HN 0.337 nan 8.370 nan 0.000 0.583 138 A N -0.343 122.451 122.820 -0.043 0.000 1.908 138 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 138 A C 2.106 179.636 177.584 -0.090 0.000 1.181 138 A CA 2.250 54.249 52.037 -0.063 0.000 0.627 138 A CB -1.637 17.319 19.000 -0.073 0.000 0.818 138 A HN 0.669 nan 8.150 nan 0.000 0.445 139 G N -0.488 108.242 108.800 -0.116 0.000 2.446 139 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 139 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 139 G C 1.534 176.400 174.900 -0.057 0.000 1.168 139 G CA 1.317 46.347 45.100 -0.116 0.000 0.771 139 G HN 0.324 nan 8.290 nan 0.000 0.551 140 V N 1.670 121.561 119.914 -0.039 0.000 2.255 140 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 140 V C 2.826 178.929 176.094 0.015 0.000 1.051 140 V CA 1.386 63.679 62.300 -0.011 0.000 1.018 140 V CB -0.391 31.421 31.823 -0.019 0.000 0.641 140 V HN 0.283 nan 8.190 nan 0.000 0.445 141 I N 0.097 120.664 120.570 -0.006 0.000 2.264 141 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 141 I C 2.425 178.564 176.117 0.036 0.000 1.111 141 I CA 1.770 63.078 61.300 0.013 0.000 1.382 141 I CB -1.247 36.734 38.000 -0.031 0.000 1.060 141 I HN 0.400 nan 8.210 nan 0.000 0.418 142 K N 1.041 121.426 120.400 -0.025 0.000 2.063 142 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 142 K C 1.882 178.481 176.600 -0.002 0.000 1.048 142 K CA 1.489 57.751 56.287 -0.043 0.000 0.928 142 K CB 0.046 32.523 32.500 -0.038 0.000 0.713 142 K HN 0.255 nan 8.250 nan 0.000 0.442 143 N N 0.021 118.730 118.700 0.016 0.000 2.120 143 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 143 N C 1.306 176.824 175.510 0.014 0.000 1.024 143 N CA 1.272 54.328 53.050 0.011 0.000 0.852 143 N CB -0.433 38.065 38.487 0.017 0.000 1.003 143 N HN 0.383 nan 8.380 nan 0.000 0.424 144 W N 1.632 122.878 121.300 -0.091 0.000 2.381 144 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 144 W C 1.990 178.439 176.519 -0.116 0.000 1.205 144 W CA 0.880 58.165 57.345 -0.100 0.000 1.285 144 W CB -0.336 29.057 29.460 -0.113 0.000 1.133 144 W HN -0.236 nan 8.180 nan 0.000 0.521 145 V N 1.136 121.075 119.914 0.041 0.000 2.255 145 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 145 V C 2.036 177.960 176.094 -0.283 0.000 1.051 145 V CA 2.462 64.660 62.300 -0.169 0.000 1.018 145 V CB -0.981 30.719 31.823 -0.204 0.000 0.641 145 V HN 0.089 nan 8.190 nan 0.000 0.445 146 D N -0.619 119.689 120.400 -0.154 0.000 2.178 146 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 146 D C 2.298 178.476 176.300 -0.204 0.000 0.980 146 D CA 1.271 55.206 54.000 -0.107 0.000 0.842 146 D CB -0.208 40.572 40.800 -0.034 0.000 0.948 146 D HN 0.373 nan 8.370 nan 0.000 0.472 147 R N 0.283 120.601 120.500 -0.304 0.000 2.127 147 R HA 0.084 4.424 4.340 -0.000 0.000 0.217 147 R C 2.049 178.071 176.300 -0.463 0.000 1.074 147 R CA 0.916 56.815 56.100 -0.335 0.000 0.991 147 R CB 0.065 30.172 30.300 -0.322 0.000 0.895 147 R HN 0.056 nan 8.270 nan 0.000 0.450 148 A N 1.132 123.501 122.820 -0.752 0.000 1.898 148 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 148 A C 2.072 179.403 177.584 -0.422 0.000 1.181 148 A CA 1.121 52.691 52.037 -0.779 0.000 0.620 148 A CB -0.478 17.704 19.000 -1.364 0.000 0.819 148 A HN 0.315 nan 8.150 nan 0.000 0.442 149 I N -1.039 119.319 120.570 -0.353 0.000 2.151 149 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 149 I C 2.792 178.803 176.117 -0.178 0.000 1.080 149 I CA 1.968 63.130 61.300 -0.231 0.000 1.339 149 I CB -0.255 37.639 38.000 -0.177 0.000 1.039 149 I HN 0.355 nan 8.210 nan 0.000 0.409 150 R N 0.620 121.013 120.500 -0.178 0.000 2.062 150 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 150 R C 2.277 178.501 176.300 -0.127 0.000 1.136 150 R CA 1.686 57.705 56.100 -0.134 0.000 0.948 150 R CB -0.152 30.072 30.300 -0.128 0.000 0.845 150 R HN 0.252 nan 8.270 nan 0.000 0.430 151 E N -0.170 119.934 120.200 -0.159 0.000 2.268 151 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 151 E C 1.220 177.758 176.600 -0.104 0.000 0.995 151 E CA 0.990 57.313 56.400 -0.129 0.000 0.836 151 E CB 0.327 29.934 29.700 -0.154 0.000 0.763 151 E HN 0.411 nan 8.360 nan 0.000 0.491 152 Q N -0.166 119.562 119.800 -0.120 0.000 2.247 152 Q HA 0.009 4.348 4.340 -0.000 0.000 0.204 152 Q C -0.303 175.663 176.000 -0.057 0.000 0.872 152 Q CA 0.144 55.901 55.803 -0.078 0.000 0.951 152 Q CB 0.741 29.429 28.738 -0.083 0.000 1.099 152 Q HN 0.115 nan 8.270 nan 0.000 0.501 153 D N 1.510 121.870 120.400 -0.067 0.000 2.708 153 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 153 D C -0.826 175.452 176.300 -0.037 0.000 1.146 153 D CA 0.437 54.409 54.000 -0.047 0.000 0.662 153 D CB -1.022 39.763 40.800 -0.026 0.000 1.059 153 D HN 0.233 nan 8.370 nan 0.000 0.428 154 N N -0.378 118.282 118.700 -0.068 0.000 2.472 154 N HA 0.443 5.183 4.740 -0.000 0.000 0.277 154 N C 0.943 176.392 175.510 -0.101 0.000 1.081 154 N CA 0.651 53.661 53.050 -0.066 0.000 0.973 154 N CB 1.153 39.569 38.487 -0.119 0.000 1.105 154 N HN 0.208 nan 8.380 nan 0.000 0.470 155 G N 3.944 112.701 108.800 -0.071 0.000 3.518 155 G HA2 0.149 4.109 3.960 -0.000 0.000 0.273 155 G HA3 0.149 4.109 3.960 -0.000 0.000 0.273 155 G C 0.767 175.327 174.900 -0.567 0.000 1.199 155 G CA -0.301 44.711 45.100 -0.148 0.000 0.899 155 G HN 0.597 nan 8.290 nan 0.000 0.533 156 L N -0.689 120.154 121.223 -0.634 0.000 2.456 156 L HA 0.878 5.218 4.340 -0.000 0.000 0.257 156 L C -0.296 176.387 176.870 -0.311 0.000 1.162 156 L CA -1.068 53.346 54.840 -0.710 0.000 0.808 156 L CB 1.189 42.889 42.059 -0.598 0.000 1.136 156 L HN 0.224 nan 8.230 nan 0.000 0.466 157 R N 1.612 122.031 120.500 -0.136 0.000 2.771 157 R HA 0.672 5.012 4.340 -0.000 0.000 0.274 157 R C -1.677 174.682 176.300 0.099 0.000 0.987 157 R CA -0.850 55.214 56.100 -0.061 0.000 0.908 157 R CB 1.417 31.661 30.300 -0.092 0.000 1.213 157 R HN 0.799 nan 8.270 nan 0.000 0.468 158 Y N -0.747 119.527 120.300 -0.043 0.000 2.677 158 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 158 Y C -1.078 174.805 175.900 -0.029 0.000 1.154 158 Y CA -1.679 56.417 58.100 -0.007 0.000 1.070 158 Y CB 1.349 39.786 38.460 -0.037 0.000 1.294 158 Y HN 0.425 nan 8.280 nan 0.000 0.475 159 I N 2.283 122.924 120.570 0.119 0.000 2.359 159 I HA 0.742 4.911 4.170 -0.000 0.000 0.294 159 I C -0.373 175.648 176.117 -0.160 0.000 0.987 159 I CA -1.006 60.278 61.300 -0.026 0.000 1.225 159 I CB 1.417 39.510 38.000 0.154 0.000 1.366 159 I HN 0.839 nan 8.210 nan 0.000 0.466 160 A N 4.714 127.378 122.820 -0.261 0.000 2.401 160 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 160 A C -0.626 176.820 177.584 -0.231 0.000 1.075 160 A CA -0.650 51.221 52.037 -0.277 0.000 0.746 160 A CB 1.685 20.599 19.000 -0.143 0.000 1.277 160 A HN 0.795 nan 8.150 nan 0.000 0.425 161 A N 0.941 123.629 122.820 -0.219 0.000 2.290 161 A HA 0.729 5.049 4.320 -0.000 0.000 0.310 161 A C 0.521 178.167 177.584 0.104 0.000 1.202 161 A CA 0.200 52.223 52.037 -0.023 0.000 0.837 161 A CB 0.328 19.364 19.000 0.060 0.000 1.139 161 A HN 2.144 nan 8.150 nan 0.000 0.509 162 A N 1.774 124.624 122.820 0.050 0.000 2.287 162 A HA 0.564 4.883 4.320 -0.000 0.000 0.273 162 A C 0.433 177.891 177.584 -0.210 0.000 1.091 162 A CA -0.320 51.726 52.037 0.015 0.000 0.817 162 A CB 0.383 19.360 19.000 -0.038 0.000 1.069 162 A HN 1.680 nan 8.150 nan 0.000 0.492 163 V N 2.137 121.738 119.914 -0.521 0.000 2.655 163 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 163 V C -1.913 173.873 176.094 -0.513 0.000 1.044 163 V CA -1.247 60.393 62.300 -1.101 0.000 1.095 163 V CB 0.474 31.770 31.823 -0.879 0.000 0.952 163 V HN 0.842 nan 8.190 nan 0.000 0.485 164 P HA 0.351 nan 4.420 nan 0.000 0.269 164 P C -0.575 176.581 177.300 -0.240 0.000 1.215 164 P CA 0.028 62.977 63.100 -0.251 0.000 0.780 164 P CB 0.604 32.188 31.700 -0.194 0.000 0.898 165 T N -1.784 112.657 114.554 -0.188 0.000 2.696 165 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 165 T C -0.684 173.909 174.700 -0.179 0.000 1.095 165 T CA -0.759 61.226 62.100 -0.192 0.000 1.026 165 T CB 0.144 68.963 68.868 -0.082 0.000 1.390 165 T HN 0.080 nan 8.240 nan 0.000 0.513 166 Y N 1.175 121.455 120.300 -0.034 0.000 2.480 166 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 166 Y C 1.334 177.220 175.900 -0.023 0.000 1.220 166 Y CA 0.099 58.185 58.100 -0.024 0.000 1.430 166 Y CB 0.153 38.602 38.460 -0.019 0.000 1.311 166 Y HN 0.967 nan 8.280 nan 0.000 0.575 167 A N 2.651 125.561 122.820 0.150 0.000 2.462 167 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 167 A C 0.553 178.176 177.584 0.064 0.000 1.076 167 A CA -0.163 51.918 52.037 0.075 0.000 0.773 167 A CB -0.395 18.639 19.000 0.057 0.000 1.010 167 A HN 0.949 nan 8.150 nan 0.000 0.493 168 A N 0.000 122.842 122.820 0.037 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.051 52.037 0.024 0.000 0.836 168 A CB 0.000 19.008 19.000 0.013 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486