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 3iz6_1_S DATA FIRST_RESID 1 DATA SEQUENCE MADSTARTVK DVNPHEFVKA YSAHLKRSGK MELPEWVDIV KTARFKELPP DATA SEQUENCE YDPDWYYTRA ASIARKIYLR QGIGVGGFQK IYGGRQRNGS RPPHFCKSSG DATA SEQUENCE AISRNILQQL QKMGIIDVDP KGGRLITSQG RRDLDQVAGR VDVTIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.680 124.497 122.820 -0.004 0.000 1.883 2 A HA -0.208 4.112 4.320 0.000 0.000 0.217 2 A C 1.298 178.874 177.584 -0.013 0.000 1.186 2 A CA 2.777 54.809 52.037 -0.008 0.000 0.624 2 A CB -1.304 17.692 19.000 -0.007 0.000 0.822 2 A HN 0.829 nan 8.150 nan 0.000 0.444 3 D N 0.329 120.722 120.400 -0.012 0.000 2.116 3 D HA -0.180 4.460 4.640 0.000 0.000 0.193 3 D C 1.868 178.155 176.300 -0.021 0.000 0.998 3 D CA 1.861 55.851 54.000 -0.016 0.000 0.836 3 D CB -0.703 40.090 40.800 -0.012 0.000 0.951 3 D HN 0.416 nan 8.370 nan 0.000 0.449 4 S N -0.004 115.686 115.700 -0.016 0.000 2.368 4 S HA -0.255 4.215 4.470 0.000 0.000 0.225 4 S C 2.255 176.838 174.600 -0.028 0.000 1.030 4 S CA 1.815 60.004 58.200 -0.018 0.000 0.999 4 S CB -1.415 61.780 63.200 -0.008 0.000 0.844 4 S HN 0.663 nan 8.310 nan 0.000 0.459 5 T N 1.834 116.374 114.554 -0.024 0.000 2.624 5 T HA -0.181 4.170 4.350 0.000 0.000 0.268 5 T C 1.921 176.586 174.700 -0.057 0.000 1.041 5 T CA 1.624 63.704 62.100 -0.032 0.000 1.159 5 T CB -0.882 67.972 68.868 -0.024 0.000 0.863 5 T HN 0.432 nan 8.240 nan 0.000 0.434 6 A N 3.318 126.105 122.820 -0.055 0.000 1.841 6 A HA -0.015 4.305 4.320 0.000 0.000 0.214 6 A C 2.453 179.972 177.584 -0.108 0.000 1.195 6 A CA 2.470 54.468 52.037 -0.065 0.000 0.611 6 A CB -0.792 18.182 19.000 -0.043 0.000 0.835 6 A HN 0.780 nan 8.150 nan 0.000 0.443 7 R N 0.256 120.696 120.500 -0.100 0.000 2.103 7 R HA -0.138 4.202 4.340 0.000 0.000 0.234 7 R C 2.130 178.328 176.300 -0.171 0.000 1.132 7 R CA 2.904 58.932 56.100 -0.120 0.000 0.925 7 R CB -2.091 28.157 30.300 -0.086 0.000 0.842 7 R HN 0.441 nan 8.270 nan 0.000 0.430 8 T N -0.131 114.343 114.554 -0.135 0.000 2.849 8 T HA -0.091 4.259 4.350 0.000 0.000 0.270 8 T C 1.835 176.396 174.700 -0.232 0.000 1.066 8 T CA 1.545 63.560 62.100 -0.142 0.000 1.130 8 T CB -0.539 68.283 68.868 -0.077 0.000 0.864 8 T HN 0.141 nan 8.240 nan 0.000 0.481 9 V N 1.505 121.270 119.914 -0.249 0.000 2.278 9 V HA -0.247 3.873 4.120 0.000 0.000 0.251 9 V C 2.483 178.222 176.094 -0.592 0.000 1.062 9 V CA 2.279 64.328 62.300 -0.419 0.000 1.038 9 V CB -0.969 30.628 31.823 -0.377 0.000 0.646 9 V HN 0.494 nan 8.190 nan 0.000 0.447 10 K N 1.747 121.860 120.400 -0.479 0.000 2.001 10 K HA -0.154 4.166 4.320 0.000 0.000 0.221 10 K C 1.592 178.001 176.600 -0.319 0.000 0.991 10 K CA 1.549 57.587 56.287 -0.415 0.000 1.047 10 K CB -1.156 31.129 32.500 -0.357 0.000 0.867 10 K HN 0.671 nan 8.250 nan 0.000 0.469 11 D N 0.538 120.806 120.400 -0.220 0.000 2.426 11 D HA -0.117 4.523 4.640 0.000 0.000 0.218 11 D C -0.044 176.182 176.300 -0.122 0.000 0.978 11 D CA 0.536 54.444 54.000 -0.153 0.000 0.983 11 D CB -0.777 39.958 40.800 -0.109 0.000 0.862 11 D HN 0.105 nan 8.370 nan 0.000 0.498 12 V N -1.468 118.365 119.914 -0.134 0.000 2.532 12 V HA 0.247 4.367 4.120 0.000 0.000 0.295 12 V C 0.285 176.344 176.094 -0.058 0.000 1.041 12 V CA -1.433 60.828 62.300 -0.066 0.000 0.926 12 V CB 1.376 33.185 31.823 -0.022 0.000 0.992 12 V HN 0.220 nan 8.190 nan 0.000 0.457 13 N N 3.672 122.367 118.700 -0.008 0.000 2.399 13 N HA 0.070 4.810 4.740 0.000 0.000 0.284 13 N C -1.786 173.597 175.510 -0.211 0.000 1.283 13 N CA -0.861 52.174 53.050 -0.026 0.000 0.972 13 N CB 0.604 39.217 38.487 0.211 0.000 1.328 13 N HN 0.509 nan 8.380 nan 0.000 0.486 14 P HA -0.315 nan 4.420 nan 0.000 0.238 14 P C 0.682 177.944 177.300 -0.064 0.000 1.121 14 P CA 1.980 64.868 63.100 -0.353 0.000 0.966 14 P CB -0.236 31.216 31.700 -0.413 0.000 0.749 15 H N -1.723 117.409 119.070 0.103 0.000 2.321 15 H HA -0.092 4.464 4.556 0.000 0.000 0.300 15 H C 1.980 177.334 175.328 0.044 0.000 1.087 15 H CA 0.974 57.058 56.048 0.060 0.000 1.319 15 H CB -0.271 29.521 29.762 0.050 0.000 1.379 15 H HN 0.138 nan 8.280 nan 0.000 0.501 16 E N 0.358 120.661 120.200 0.173 0.000 2.150 16 E HA -0.113 4.237 4.350 0.000 0.000 0.193 16 E C 1.767 178.405 176.600 0.063 0.000 0.985 16 E CA 0.386 56.842 56.400 0.093 0.000 0.814 16 E CB -0.325 29.427 29.700 0.087 0.000 0.752 16 E HN 0.350 nan 8.360 nan 0.000 0.466 17 F N 0.420 120.374 119.950 0.007 0.000 2.102 17 F HA -0.172 4.355 4.527 0.000 0.000 0.298 17 F C 2.156 177.999 175.800 0.072 0.000 1.105 17 F CA 0.931 58.933 58.000 0.004 0.000 1.239 17 F CB -0.502 38.464 39.000 -0.056 0.000 0.991 17 F HN -0.137 nan 8.300 nan 0.000 0.474 18 V N 0.386 120.244 119.914 -0.094 0.000 2.427 18 V HA -0.275 3.845 4.120 0.000 0.000 0.248 18 V C 2.467 178.507 176.094 -0.090 0.000 1.051 18 V CA 1.926 64.187 62.300 -0.066 0.000 1.048 18 V CB -0.464 31.389 31.823 0.049 0.000 0.666 18 V HN 0.265 nan 8.190 nan 0.000 0.456 19 K N -0.295 120.069 120.400 -0.060 0.000 2.057 19 K HA -0.163 4.157 4.320 0.000 0.000 0.207 19 K C 2.253 178.805 176.600 -0.081 0.000 1.049 19 K CA 1.523 57.776 56.287 -0.056 0.000 0.931 19 K CB -0.363 32.124 32.500 -0.021 0.000 0.714 19 K HN 0.493 nan 8.250 nan 0.000 0.440 20 A N 0.633 123.388 122.820 -0.108 0.000 1.877 20 A HA -0.197 4.123 4.320 0.000 0.000 0.216 20 A C 2.058 179.667 177.584 0.042 0.000 1.186 20 A CA 1.256 53.250 52.037 -0.071 0.000 0.620 20 A CB -0.738 18.212 19.000 -0.083 0.000 0.822 20 A HN 0.327 nan 8.150 nan 0.000 0.443 21 Y N 2.014 122.138 120.300 -0.293 0.000 2.200 21 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 21 Y C 3.036 178.909 175.900 -0.045 0.000 1.137 21 Y CA 1.120 59.094 58.100 -0.210 0.000 1.163 21 Y CB -0.795 37.349 38.460 -0.527 0.000 0.988 21 Y HN 0.486 nan 8.280 nan 0.000 0.518 22 S N -0.056 115.601 115.700 -0.071 0.000 2.382 22 S HA -0.193 4.277 4.470 0.000 0.000 0.228 22 S C 2.286 176.737 174.600 -0.247 0.000 1.027 22 S CA 1.039 59.155 58.200 -0.139 0.000 0.991 22 S CB -0.989 62.146 63.200 -0.108 0.000 0.823 22 S HN 0.402 nan 8.310 nan 0.000 0.469 23 A N 1.867 124.549 122.820 -0.229 0.000 1.898 23 A HA -0.063 4.257 4.320 0.000 0.000 0.216 23 A C 1.952 179.386 177.584 -0.250 0.000 1.181 23 A CA 1.601 53.467 52.037 -0.286 0.000 0.620 23 A CB -1.090 17.738 19.000 -0.288 0.000 0.819 23 A HN 0.696 nan 8.150 nan 0.000 0.442 24 H N -0.347 118.676 119.070 -0.078 0.000 2.389 24 H HA 0.041 4.597 4.556 0.000 0.000 0.299 24 H C 1.834 177.122 175.328 -0.067 0.000 1.081 24 H CA 1.511 57.545 56.048 -0.024 0.000 1.345 24 H CB -0.170 29.658 29.762 0.111 0.000 1.393 24 H HN 0.375 nan 8.280 nan 0.000 0.520 25 L N 0.611 121.813 121.223 -0.036 0.000 2.191 25 L HA -0.184 4.156 4.340 0.000 0.000 0.212 25 L C 2.013 178.923 176.870 0.067 0.000 1.103 25 L CA 1.165 55.975 54.840 -0.050 0.000 0.769 25 L CB -0.261 41.737 42.059 -0.101 0.000 0.908 25 L HN 0.276 nan 8.230 nan 0.000 0.438 26 K N -0.001 120.371 120.400 -0.047 0.000 2.152 26 K HA -0.172 4.149 4.320 0.000 0.000 0.206 26 K C 2.186 178.790 176.600 0.007 0.000 1.048 26 K CA 1.135 57.389 56.287 -0.056 0.000 0.933 26 K CB -0.193 32.136 32.500 -0.284 0.000 0.721 26 K HN 0.297 nan 8.250 nan 0.000 0.447 27 R N 1.415 121.907 120.500 -0.012 0.000 2.127 27 R HA -0.065 4.275 4.340 0.000 0.000 0.238 27 R C 1.157 177.461 176.300 0.008 0.000 1.134 27 R CA 0.957 57.054 56.100 -0.004 0.000 0.975 27 R CB -0.379 29.927 30.300 0.010 0.000 0.865 27 R HN 0.223 nan 8.270 nan 0.000 0.447 28 S N -0.509 115.197 115.700 0.011 0.000 2.566 28 S HA 0.029 4.499 4.470 0.000 0.000 0.280 28 S C 1.407 176.003 174.600 -0.006 0.000 1.343 28 S CA -0.265 57.934 58.200 -0.002 0.000 1.036 28 S CB 1.358 64.545 63.200 -0.022 0.000 0.866 28 S HN 0.304 nan 8.310 nan 0.000 0.526 29 G N 1.517 110.312 108.800 -0.007 0.000 2.470 29 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 29 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 29 G C 1.106 175.999 174.900 -0.011 0.000 1.121 29 G CA 0.456 45.553 45.100 -0.005 0.000 0.766 29 G HN 0.568 nan 8.290 nan 0.000 0.553 30 K N -0.652 119.730 120.400 -0.030 0.000 3.730 30 K HA 0.312 4.632 4.320 0.000 0.000 0.166 30 K C 1.384 177.955 176.600 -0.049 0.000 1.148 30 K CA -0.288 55.978 56.287 -0.035 0.000 1.638 30 K CB -0.516 31.952 32.500 -0.053 0.000 2.264 30 K HN 0.066 nan 8.250 nan 0.000 0.518 31 M N 0.183 119.714 119.600 -0.116 0.000 2.856 31 M HA -0.150 4.330 4.480 0.000 0.000 0.189 31 M C -0.849 175.491 176.300 0.067 0.000 0.612 31 M CA 0.595 55.791 55.300 -0.175 0.000 0.673 31 M CB -2.655 29.792 32.600 -0.256 0.000 2.440 31 M HN 0.291 nan 8.290 nan 0.000 0.437 32 E N 2.088 122.337 120.200 0.082 0.000 2.491 32 E HA 0.139 4.489 4.350 0.000 0.000 0.250 32 E C 1.446 178.160 176.600 0.190 0.000 1.061 32 E CA 0.170 56.628 56.400 0.097 0.000 0.942 32 E CB 0.086 29.817 29.700 0.052 0.000 0.957 32 E HN 0.755 nan 8.360 nan 0.000 0.480 33 L N 1.311 122.640 121.223 0.177 0.000 2.599 33 L HA 0.209 4.549 4.340 0.000 0.000 0.230 33 L C -1.360 175.379 176.870 -0.218 0.000 1.141 33 L CA -0.692 54.243 54.840 0.159 0.000 0.877 33 L CB -0.899 41.256 42.059 0.159 0.000 1.009 33 L HN 0.115 nan 8.230 nan 0.000 0.447 34 P HA -0.202 nan 4.420 nan 0.000 0.023 34 P C 0.045 176.840 177.300 -0.841 0.000 0.582 34 P CA 1.032 63.586 63.100 -0.910 0.000 1.020 34 P CB -0.796 30.082 31.700 -1.371 0.000 1.865 35 E N -3.929 116.039 120.200 -0.385 0.000 2.885 35 E HA -0.269 4.081 4.350 0.000 0.000 0.267 35 E C 1.023 177.562 176.600 -0.102 0.000 1.100 35 E CA 1.016 57.288 56.400 -0.214 0.000 0.779 35 E CB -1.601 27.998 29.700 -0.169 0.000 1.383 35 E HN 0.620 nan 8.360 nan 0.000 0.443 36 W N 0.140 121.412 121.300 -0.047 0.000 2.418 36 W HA -0.096 4.564 4.660 0.000 0.000 0.292 36 W C 2.409 178.875 176.519 -0.089 0.000 1.213 36 W CA 1.561 58.876 57.345 -0.051 0.000 1.283 36 W CB -0.945 28.499 29.460 -0.027 0.000 1.119 36 W HN 0.224 nan 8.180 nan 0.000 0.542 37 V N -0.591 119.385 119.914 0.103 0.000 2.332 37 V HA -0.290 3.830 4.120 0.000 0.000 0.248 37 V C 1.521 177.542 176.094 -0.121 0.000 1.055 37 V CA 2.555 64.810 62.300 -0.074 0.000 1.038 37 V CB -1.240 30.450 31.823 -0.221 0.000 0.651 37 V HN -0.097 nan 8.190 nan 0.000 0.450 38 D N 0.623 120.959 120.400 -0.107 0.000 2.218 38 D HA -0.084 4.556 4.640 0.000 0.000 0.204 38 D C 2.100 178.341 176.300 -0.100 0.000 0.976 38 D CA 1.458 55.381 54.000 -0.128 0.000 0.853 38 D CB -0.200 40.538 40.800 -0.104 0.000 0.939 38 D HN 0.452 nan 8.370 nan 0.000 0.481 39 I N -0.074 120.458 120.570 -0.062 0.000 2.127 39 I HA -0.089 4.081 4.170 0.000 0.000 0.241 39 I C 1.048 177.130 176.117 -0.058 0.000 1.075 39 I CA 1.014 62.285 61.300 -0.047 0.000 1.334 39 I CB -0.977 37.012 38.000 -0.019 0.000 1.040 39 I HN -0.044 nan 8.210 nan 0.000 0.405 40 V N 0.470 120.342 119.914 -0.070 0.000 3.384 40 V HA 0.118 4.238 4.120 0.000 0.000 0.242 40 V C 0.428 176.468 176.094 -0.091 0.000 1.285 40 V CA -0.491 61.759 62.300 -0.083 0.000 0.991 40 V CB 1.082 32.869 31.823 -0.059 0.000 1.021 40 V HN 0.174 nan 8.190 nan 0.000 0.491 41 K N 2.876 123.186 120.400 -0.150 0.000 2.137 41 K HA 0.363 4.683 4.320 0.000 0.000 0.202 41 K C 0.875 177.375 176.600 -0.165 0.000 1.052 41 K CA 2.108 58.289 56.287 -0.177 0.000 0.961 41 K CB 0.239 32.564 32.500 -0.292 0.000 0.741 41 K HN 0.875 nan 8.250 nan 0.000 0.452 42 T N -2.302 112.143 114.554 -0.183 0.000 2.550 42 T HA 0.529 4.879 4.350 0.000 0.000 0.256 42 T C 0.885 175.585 174.700 0.001 0.000 0.866 42 T CA -0.330 61.700 62.100 -0.118 0.000 1.163 42 T CB 0.373 69.064 68.868 -0.296 0.000 1.460 42 T HN -0.064 nan 8.240 nan 0.000 0.498 43 A N 0.508 123.358 122.820 0.051 0.000 1.819 43 A HA 0.116 4.437 4.320 0.000 0.000 0.215 43 A C 2.030 179.734 177.584 0.201 0.000 1.226 43 A CA 1.179 53.299 52.037 0.139 0.000 0.608 43 A CB -0.439 18.495 19.000 -0.111 0.000 0.877 43 A HN 0.560 nan 8.150 nan 0.000 0.452 44 R N -3.150 117.491 120.500 0.236 0.000 1.895 44 R HA 0.357 4.697 4.340 0.000 0.000 0.129 44 R C 1.654 178.002 176.300 0.080 0.000 2.021 44 R CA 0.315 56.519 56.100 0.174 0.000 1.709 44 R CB -1.464 28.962 30.300 0.209 0.000 1.397 44 R HN 0.383 nan 8.270 nan 0.000 0.484 45 F N 2.496 122.445 119.950 -0.002 0.000 2.057 45 F HA -0.385 4.142 4.527 0.000 0.000 0.253 45 F C 1.521 177.298 175.800 -0.038 0.000 1.073 45 F CA 1.826 59.819 58.000 -0.012 0.000 1.543 45 F CB -0.971 38.029 39.000 0.001 0.000 0.857 45 F HN 0.074 nan 8.300 nan 0.000 0.456 46 K N 1.868 122.360 120.400 0.154 0.000 3.287 46 K HA -0.144 4.176 4.320 0.000 0.000 0.246 46 K C 0.380 176.883 176.600 -0.161 0.000 0.637 46 K CA 0.456 56.734 56.287 -0.014 0.000 0.928 46 K CB -1.077 31.410 32.500 -0.022 0.000 0.837 46 K HN 0.380 nan 8.250 nan 0.000 0.421 47 E N 0.498 120.616 120.200 -0.136 0.000 2.374 47 E HA 0.089 4.439 4.350 0.000 0.000 0.260 47 E C 0.696 177.148 176.600 -0.246 0.000 1.101 47 E CA -0.313 55.964 56.400 -0.206 0.000 0.907 47 E CB 0.822 30.426 29.700 -0.161 0.000 1.014 47 E HN 0.163 nan 8.360 nan 0.000 0.427 48 L N 4.140 125.134 121.223 -0.382 0.000 2.855 48 L HA 0.062 4.402 4.340 0.000 0.000 0.245 48 L C -1.432 175.144 176.870 -0.490 0.000 1.276 48 L CA -0.799 53.728 54.840 -0.521 0.000 1.118 48 L CB -0.700 40.838 42.059 -0.869 0.000 1.444 48 L HN 0.210 nan 8.230 nan 0.000 0.440 49 P HA -0.103 nan 4.420 nan 0.000 0.215 49 P C -1.054 176.301 177.300 0.093 0.000 1.153 49 P CA 1.202 64.266 63.100 -0.060 0.000 0.853 49 P CB -0.607 31.072 31.700 -0.035 0.000 0.788 50 P HA -0.132 nan 4.420 nan 0.000 0.223 50 P C 1.406 178.880 177.300 0.290 0.000 1.151 50 P CA 0.938 64.145 63.100 0.179 0.000 0.787 50 P CB -0.678 31.120 31.700 0.163 0.000 0.788 51 Y N -1.027 119.349 120.300 0.126 0.000 2.352 51 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 51 Y C 1.973 178.038 175.900 0.276 0.000 1.136 51 Y CA 0.431 58.656 58.100 0.209 0.000 1.227 51 Y CB -1.059 37.476 38.460 0.125 0.000 0.991 51 Y HN -0.099 nan 8.280 nan 0.000 0.545 52 D N 2.037 122.559 120.400 0.204 0.000 2.116 52 D HA -0.160 4.480 4.640 0.000 0.000 0.193 52 D C -0.357 176.018 176.300 0.125 0.000 0.998 52 D CA 2.081 56.124 54.000 0.072 0.000 0.836 52 D CB -0.874 39.984 40.800 0.096 0.000 0.951 52 D HN 0.341 nan 8.370 nan 0.000 0.449 53 P HA 0.011 nan 4.420 nan 0.000 0.216 53 P C 0.663 178.038 177.300 0.124 0.000 1.154 53 P CA 1.108 64.226 63.100 0.029 0.000 0.857 53 P CB 0.077 31.772 31.700 -0.008 0.000 0.787 54 D N -1.904 118.595 120.400 0.165 0.000 2.234 54 D HA -0.088 4.552 4.640 0.000 0.000 0.205 54 D C 1.683 178.088 176.300 0.176 0.000 0.962 54 D CA 0.865 54.957 54.000 0.154 0.000 0.855 54 D CB -0.189 40.717 40.800 0.176 0.000 0.951 54 D HN 0.248 nan 8.370 nan 0.000 0.500 55 W N -0.662 120.740 121.300 0.170 0.000 3.127 55 W HA 0.027 4.687 4.660 0.000 0.000 0.248 55 W C 2.028 178.641 176.519 0.157 0.000 1.058 55 W CA -0.100 57.324 57.345 0.131 0.000 1.783 55 W CB -0.298 29.249 29.460 0.145 0.000 1.030 55 W HN -0.215 nan 8.180 nan 0.000 0.653 56 Y N -0.043 120.424 120.300 0.278 0.000 2.163 56 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 56 Y C 2.094 177.872 175.900 -0.205 0.000 1.136 56 Y CA 1.683 59.805 58.100 0.036 0.000 1.147 56 Y CB -1.216 37.054 38.460 -0.316 0.000 0.987 56 Y HN -0.012 nan 8.280 nan 0.000 0.509 57 Y N -0.262 120.061 120.300 0.039 0.000 2.184 57 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 57 Y C 2.769 178.581 175.900 -0.146 0.000 1.129 57 Y CA 2.223 60.246 58.100 -0.130 0.000 1.144 57 Y CB -0.837 37.540 38.460 -0.139 0.000 0.995 57 Y HN 0.120 nan 8.280 nan 0.000 0.513 58 T N -1.707 112.856 114.554 0.014 0.000 2.978 58 T HA -0.070 4.280 4.350 0.000 0.000 0.262 58 T C 1.821 176.422 174.700 -0.166 0.000 1.063 58 T CA 0.938 62.996 62.100 -0.070 0.000 1.140 58 T CB -0.268 68.537 68.868 -0.104 0.000 0.886 58 T HN 0.027 nan 8.240 nan 0.000 0.470 59 R N 2.307 122.637 120.500 -0.284 0.000 2.083 59 R HA 0.088 4.429 4.340 0.000 0.000 0.237 59 R C 2.559 178.775 176.300 -0.140 0.000 1.137 59 R CA 1.775 57.696 56.100 -0.298 0.000 0.951 59 R CB -1.171 28.953 30.300 -0.294 0.000 0.851 59 R HN 0.458 nan 8.270 nan 0.000 0.434 60 A N 0.065 122.805 122.820 -0.134 0.000 1.902 60 A HA -0.050 4.270 4.320 0.000 0.000 0.217 60 A C 2.377 179.894 177.584 -0.113 0.000 1.181 60 A CA 1.811 53.752 52.037 -0.160 0.000 0.623 60 A CB -1.095 17.745 19.000 -0.267 0.000 0.818 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 A N 0.140 122.901 122.820 -0.098 0.000 1.933 61 A HA -0.095 4.225 4.320 0.000 0.000 0.218 61 A C 2.530 180.205 177.584 0.152 0.000 1.175 61 A CA 2.349 54.395 52.037 0.014 0.000 0.628 61 A CB -0.958 18.041 19.000 -0.001 0.000 0.814 61 A HN 0.998 nan 8.150 nan 0.000 0.444 62 S N 0.007 115.738 115.700 0.050 0.000 2.356 62 S HA -0.149 4.321 4.470 0.000 0.000 0.223 62 S C 1.925 176.600 174.600 0.125 0.000 1.032 62 S CA 1.492 59.750 58.200 0.097 0.000 1.005 62 S CB -0.672 62.548 63.200 0.034 0.000 0.867 62 S HN 0.447 nan 8.310 nan 0.000 0.449 63 I N 2.108 122.694 120.570 0.027 0.000 2.226 63 I HA -0.129 4.041 4.170 0.000 0.000 0.245 63 I C 3.044 179.221 176.117 0.100 0.000 1.100 63 I CA 1.175 62.452 61.300 -0.040 0.000 1.374 63 I CB -0.557 37.214 38.000 -0.381 0.000 1.057 63 I HN 0.486 nan 8.210 nan 0.000 0.413 64 A N 0.420 123.326 122.820 0.144 0.000 1.898 64 A HA -0.241 4.079 4.320 0.000 0.000 0.216 64 A C 2.414 180.147 177.584 0.249 0.000 1.181 64 A CA 1.664 53.836 52.037 0.226 0.000 0.620 64 A CB -0.605 18.623 19.000 0.379 0.000 0.819 64 A HN 0.346 nan 8.150 nan 0.000 0.442 65 R N -0.130 120.518 120.500 0.246 0.000 2.096 65 R HA -0.123 4.217 4.340 0.000 0.000 0.235 65 R C 2.055 178.412 176.300 0.095 0.000 1.127 65 R CA 1.636 57.792 56.100 0.093 0.000 0.968 65 R CB -0.187 30.137 30.300 0.041 0.000 0.861 65 R HN 0.450 nan 8.270 nan 0.000 0.440 66 K N 0.471 120.959 120.400 0.147 0.000 2.026 66 K HA -0.171 4.149 4.320 0.000 0.000 0.208 66 K C 2.154 178.859 176.600 0.176 0.000 1.048 66 K CA 1.523 57.904 56.287 0.156 0.000 0.929 66 K CB -0.322 32.312 32.500 0.223 0.000 0.713 66 K HN 0.296 nan 8.250 nan 0.000 0.439 67 I N 0.347 121.051 120.570 0.223 0.000 2.226 67 I HA -0.329 3.841 4.170 0.000 0.000 0.245 67 I C 2.274 178.500 176.117 0.181 0.000 1.100 67 I CA 1.239 62.667 61.300 0.213 0.000 1.374 67 I CB -0.120 38.014 38.000 0.223 0.000 1.057 67 I HN 0.104 nan 8.210 nan 0.000 0.413 68 Y N 1.284 121.609 120.300 0.041 0.000 2.040 68 Y HA -0.315 4.235 4.550 0.000 0.000 0.275 68 Y C 2.223 178.120 175.900 -0.006 0.000 1.171 68 Y CA 2.315 60.417 58.100 0.005 0.000 1.123 68 Y CB -0.528 37.913 38.460 -0.032 0.000 0.963 68 Y HN 0.139 nan 8.280 nan 0.000 0.493 69 L N -0.962 120.404 121.223 0.239 0.000 2.068 69 L HA -0.133 4.207 4.340 0.000 0.000 0.204 69 L C 2.495 179.414 176.870 0.082 0.000 1.076 69 L CA 1.343 56.255 54.840 0.120 0.000 0.753 69 L CB -0.454 41.619 42.059 0.024 0.000 0.910 69 L HN 0.011 nan 8.230 nan 0.000 0.439 70 R N 0.271 120.816 120.500 0.075 0.000 2.115 70 R HA -0.060 4.280 4.340 0.000 0.000 0.226 70 R C 0.660 176.975 176.300 0.025 0.000 1.100 70 R CA 0.142 56.265 56.100 0.038 0.000 0.980 70 R CB -0.327 29.991 30.300 0.030 0.000 0.875 70 R HN 0.495 nan 8.270 nan 0.000 0.445 71 Q N 1.227 121.053 119.800 0.042 0.000 2.304 71 Q HA 0.095 4.435 4.340 0.000 0.000 0.301 71 Q C -0.080 175.923 176.000 0.005 0.000 1.063 71 Q CA 0.266 56.084 55.803 0.025 0.000 0.947 71 Q CB 0.465 29.221 28.738 0.030 0.000 1.201 71 Q HN 0.096 nan 8.270 nan 0.000 0.389 72 G N 2.628 111.422 108.800 -0.009 0.000 2.377 72 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 72 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 72 G C -1.229 173.644 174.900 -0.045 0.000 1.150 72 G CA -0.831 44.261 45.100 -0.013 0.000 0.847 72 G HN 0.766 nan 8.290 nan 0.000 0.501 73 I N 1.245 121.776 120.570 -0.065 0.000 2.656 73 I HA 0.724 4.894 4.170 0.000 0.000 0.292 73 I C 0.260 176.204 176.117 -0.289 0.000 1.144 73 I CA -0.611 60.565 61.300 -0.207 0.000 1.038 73 I CB 2.006 39.867 38.000 -0.233 0.000 1.244 73 I HN 0.714 nan 8.210 nan 0.000 0.420 74 G N 4.041 112.605 108.800 -0.394 0.000 3.175 74 G HA2 0.454 4.414 3.960 0.000 0.000 0.255 74 G HA3 0.454 4.414 3.960 0.000 0.000 0.255 74 G C 0.703 175.380 174.900 -0.372 0.000 1.352 74 G CA 0.063 45.010 45.100 -0.255 0.000 1.037 74 G HN 0.742 nan 8.290 nan 0.000 0.556 75 V N -1.691 118.197 119.914 -0.042 0.000 2.427 75 V HA 0.087 4.207 4.120 0.000 0.000 0.248 75 V C 2.553 178.676 176.094 0.048 0.000 1.051 75 V CA 2.341 64.723 62.300 0.136 0.000 1.048 75 V CB -1.214 30.685 31.823 0.126 0.000 0.666 75 V HN 0.778 nan 8.190 nan 0.000 0.456 76 G N 0.700 109.476 108.800 -0.039 0.000 2.422 76 G HA2 -0.039 3.921 3.960 0.000 0.000 0.218 76 G HA3 -0.039 3.921 3.960 0.000 0.000 0.218 76 G C 1.559 176.404 174.900 -0.091 0.000 1.140 76 G CA 0.768 45.846 45.100 -0.037 0.000 0.775 76 G HN 0.735 nan 8.290 nan 0.000 0.545 77 G N 0.557 109.214 108.800 -0.240 0.000 2.442 77 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 77 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 77 G C 1.528 176.252 174.900 -0.293 0.000 1.141 77 G CA 0.872 45.771 45.100 -0.336 0.000 0.763 77 G HN 0.334 nan 8.290 nan 0.000 0.554 78 F N 0.733 120.703 119.950 0.032 0.000 2.128 78 F HA 0.054 4.581 4.527 0.000 0.000 0.295 78 F C 2.986 178.842 175.800 0.095 0.000 1.100 78 F CA 1.038 59.080 58.000 0.070 0.000 1.260 78 F CB -0.965 38.101 39.000 0.111 0.000 1.009 78 F HN 0.169 nan 8.300 nan 0.000 0.476 79 Q N 0.581 120.526 119.800 0.242 0.000 2.050 79 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 79 Q C 2.246 178.359 176.000 0.188 0.000 0.980 79 Q CA 1.481 57.419 55.803 0.225 0.000 0.840 79 Q CB -0.171 28.655 28.738 0.148 0.000 0.898 79 Q HN 0.246 nan 8.270 nan 0.000 0.424 80 K N 1.017 121.470 120.400 0.089 0.000 2.009 80 K HA -0.182 4.138 4.320 0.000 0.000 0.210 80 K C 2.209 178.790 176.600 -0.030 0.000 1.049 80 K CA 1.669 57.977 56.287 0.034 0.000 0.929 80 K CB -0.901 31.613 32.500 0.023 0.000 0.714 80 K HN 0.454 nan 8.250 nan 0.000 0.440 81 I N -1.638 118.810 120.570 -0.204 0.000 2.226 81 I HA -0.262 3.908 4.170 0.000 0.000 0.245 81 I C 2.182 178.004 176.117 -0.492 0.000 1.100 81 I CA 1.630 62.707 61.300 -0.371 0.000 1.374 81 I CB -1.147 36.564 38.000 -0.481 0.000 1.057 81 I HN -0.055 nan 8.210 nan 0.000 0.413 82 Y N 2.484 122.860 120.300 0.127 0.000 2.242 82 Y HA 0.172 4.722 4.550 0.000 0.000 0.291 82 Y C 2.304 178.320 175.900 0.193 0.000 1.137 82 Y CA 0.480 58.658 58.100 0.129 0.000 1.181 82 Y CB -1.155 37.383 38.460 0.130 0.000 0.989 82 Y HN 0.202 nan 8.280 nan 0.000 0.527 83 G N -0.252 108.713 108.800 0.275 0.000 2.667 83 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 83 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 83 G C 0.757 175.815 174.900 0.263 0.000 1.212 83 G CA 0.042 45.373 45.100 0.385 0.000 0.874 83 G HN 0.384 nan 8.290 nan 0.000 0.561 84 G N -1.010 107.899 108.800 0.181 0.000 3.223 84 G HA2 0.394 4.354 3.960 0.000 0.000 0.198 84 G HA3 0.394 4.354 3.960 0.000 0.000 0.198 84 G C 0.478 175.297 174.900 -0.134 0.000 1.980 84 G CA 0.087 45.087 45.100 -0.166 0.000 0.828 84 G HN 0.949 nan 8.290 nan 0.000 0.680 85 R N -0.169 120.207 120.500 -0.207 0.000 3.246 85 R HA -0.106 4.234 4.340 0.000 0.000 0.260 85 R C -0.383 175.863 176.300 -0.091 0.000 1.034 85 R CA 0.254 56.294 56.100 -0.099 0.000 0.691 85 R CB -2.015 28.273 30.300 -0.020 0.000 1.186 85 R HN 0.494 nan 8.270 nan 0.000 0.416 86 Q N 0.969 120.682 119.800 -0.145 0.000 2.259 86 Q HA 0.226 4.566 4.340 0.000 0.000 0.249 86 Q C 0.034 176.040 176.000 0.010 0.000 0.914 86 Q CA -0.826 54.908 55.803 -0.115 0.000 0.904 86 Q CB 1.179 29.725 28.738 -0.319 0.000 1.213 86 Q HN 0.169 nan 8.270 nan 0.000 0.428 87 R N 2.474 122.984 120.500 0.017 0.000 2.480 87 R HA -0.015 4.325 4.340 0.000 0.000 0.303 87 R C -0.135 176.217 176.300 0.085 0.000 0.985 87 R CA 0.386 56.510 56.100 0.040 0.000 1.051 87 R CB 0.051 30.363 30.300 0.020 0.000 0.935 87 R HN 0.470 nan 8.270 nan 0.000 0.410 88 N N 2.272 121.015 118.700 0.071 0.000 2.503 88 N HA 0.031 4.771 4.740 0.000 0.000 0.267 88 N C 0.904 176.425 175.510 0.019 0.000 1.214 88 N CA 0.541 53.616 53.050 0.042 0.000 0.959 88 N CB 1.184 39.645 38.487 -0.043 0.000 1.142 88 N HN 0.793 nan 8.380 nan 0.000 0.455 89 G N 0.001 108.797 108.800 -0.006 0.000 2.535 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 89 G C 0.798 175.680 174.900 -0.030 0.000 1.122 89 G CA 0.828 45.918 45.100 -0.016 0.000 0.769 89 G HN 0.616 nan 8.290 nan 0.000 0.549 90 S N -1.265 114.407 115.700 -0.047 0.000 2.061 90 S HA -0.288 4.182 4.470 0.000 0.000 0.236 90 S C 1.947 176.517 174.600 -0.050 0.000 1.096 90 S CA 1.709 59.883 58.200 -0.043 0.000 1.537 90 S CB -0.765 62.420 63.200 -0.024 0.000 1.961 90 S HN 0.578 nan 8.310 nan 0.000 0.571 91 R N 1.809 122.279 120.500 -0.051 0.000 2.066 91 R HA 0.166 4.506 4.340 0.000 0.000 0.232 91 R C -1.422 174.825 176.300 -0.088 0.000 1.131 91 R CA 1.256 57.324 56.100 -0.054 0.000 0.955 91 R CB -1.293 28.984 30.300 -0.038 0.000 0.851 91 R HN 0.432 nan 8.270 nan 0.000 0.432 92 P HA 0.233 nan 4.420 nan 0.000 0.276 92 P C -2.497 174.645 177.300 -0.263 0.000 1.261 92 P CA -1.188 61.756 63.100 -0.260 0.000 0.800 92 P CB 0.485 31.848 31.700 -0.562 0.000 1.066 93 P HA 0.223 nan 4.420 nan 0.000 0.278 93 P C -0.841 176.325 177.300 -0.225 0.000 1.258 93 P CA 0.311 63.200 63.100 -0.350 0.000 0.811 93 P CB 0.277 31.939 31.700 -0.062 0.000 1.063 94 H N -1.775 117.296 119.070 0.001 0.000 3.770 94 H HA -0.196 4.360 4.556 0.000 0.000 0.267 94 H C -0.040 175.262 175.328 -0.042 0.000 0.747 94 H CA 0.248 56.219 56.048 -0.127 0.000 0.948 94 H CB -1.793 27.784 29.762 -0.308 0.000 1.026 94 H HN 0.424 nan 8.280 nan 0.000 0.629 95 F N -2.006 118.085 119.950 0.235 0.000 2.671 95 F HA 0.785 5.312 4.527 0.000 0.000 0.373 95 F C -0.176 175.707 175.800 0.139 0.000 1.122 95 F CA -1.028 57.068 58.000 0.160 0.000 1.082 95 F CB 0.972 40.065 39.000 0.156 0.000 1.399 95 F HN 0.573 nan 8.300 nan 0.000 0.509 96 C N 1.591 121.067 119.300 0.293 0.000 2.482 96 C HA 0.644 5.104 4.460 0.000 0.000 0.317 96 C C -0.159 174.999 174.990 0.280 0.000 1.197 96 C CA -0.925 58.200 59.018 0.179 0.000 1.432 96 C CB 1.299 29.110 27.740 0.118 0.000 2.062 96 C HN 0.612 nan 8.230 nan 0.000 0.471 97 K N 0.891 121.438 120.400 0.246 0.000 2.583 97 K HA 0.703 5.023 4.320 0.000 0.000 0.263 97 K C 0.531 177.221 176.600 0.150 0.000 1.038 97 K CA -0.422 56.011 56.287 0.244 0.000 1.031 97 K CB 0.940 33.625 32.500 0.307 0.000 1.399 97 K HN 0.659 nan 8.250 nan 0.000 0.531 98 S N -0.622 115.160 115.700 0.137 0.000 3.853 98 S HA 0.200 4.670 4.470 0.000 0.000 0.186 98 S C 0.137 174.793 174.600 0.093 0.000 0.956 98 S CA -0.164 58.087 58.200 0.086 0.000 1.468 98 S CB 0.505 63.740 63.200 0.059 0.000 0.854 98 S HN 0.534 nan 8.310 nan 0.000 0.807 99 S N -0.474 115.284 115.700 0.096 0.000 2.824 99 S HA 0.235 4.705 4.470 0.000 0.000 0.216 99 S C 0.764 175.431 174.600 0.111 0.000 0.755 99 S CA 0.450 58.727 58.200 0.129 0.000 1.122 99 S CB -0.541 62.786 63.200 0.211 0.000 1.416 99 S HN 0.587 nan 8.310 nan 0.000 0.522 100 G N 1.436 110.275 108.800 0.064 0.000 2.394 100 G HA2 0.130 4.090 3.960 0.000 0.000 0.215 100 G HA3 0.130 4.090 3.960 0.000 0.000 0.215 100 G C 1.588 176.489 174.900 0.001 0.000 1.165 100 G CA 0.874 45.998 45.100 0.039 0.000 0.784 100 G HN 0.692 nan 8.290 nan 0.000 0.535 101 A N 0.879 123.683 122.820 -0.027 0.000 1.902 101 A HA 0.040 4.360 4.320 0.000 0.000 0.217 101 A C 2.381 179.932 177.584 -0.056 0.000 1.181 101 A CA 1.248 53.234 52.037 -0.086 0.000 0.623 101 A CB -0.336 18.610 19.000 -0.091 0.000 0.818 101 A HN 0.381 nan 8.150 nan 0.000 0.443 102 I N 0.639 121.225 120.570 0.027 0.000 2.202 102 I HA -0.246 3.924 4.170 0.000 0.000 0.242 102 I C 2.894 179.085 176.117 0.124 0.000 1.091 102 I CA 1.644 63.000 61.300 0.093 0.000 1.368 102 I CB -0.448 37.665 38.000 0.188 0.000 1.058 102 I HN 0.499 nan 8.210 nan 0.000 0.410 103 S N 0.954 116.734 115.700 0.133 0.000 2.368 103 S HA -0.220 4.250 4.470 0.000 0.000 0.224 103 S C 2.121 176.769 174.600 0.081 0.000 1.029 103 S CA 0.866 59.156 58.200 0.150 0.000 0.988 103 S CB -0.566 62.786 63.200 0.254 0.000 0.838 103 S HN 0.377 nan 8.310 nan 0.000 0.462 104 R N 1.830 122.351 120.500 0.036 0.000 2.083 104 R HA -0.099 4.241 4.340 0.000 0.000 0.237 104 R C 1.734 178.004 176.300 -0.048 0.000 1.137 104 R CA 1.818 57.904 56.100 -0.023 0.000 0.951 104 R CB -0.441 29.800 30.300 -0.099 0.000 0.851 104 R HN 0.417 nan 8.270 nan 0.000 0.434 105 N N 0.970 119.636 118.700 -0.056 0.000 2.188 105 N HA -0.171 4.569 4.740 0.000 0.000 0.184 105 N C 1.699 177.253 175.510 0.074 0.000 1.018 105 N CA 0.969 54.017 53.050 -0.004 0.000 0.858 105 N CB -0.383 38.134 38.487 0.050 0.000 0.989 105 N HN 0.286 nan 8.380 nan 0.000 0.426 106 I N 1.135 121.745 120.570 0.067 0.000 2.315 106 I HA -0.142 4.028 4.170 0.000 0.000 0.248 106 I C 1.603 177.693 176.117 -0.044 0.000 1.117 106 I CA 0.917 62.224 61.300 0.013 0.000 1.404 106 I CB -0.294 37.708 38.000 0.003 0.000 1.071 106 I HN 0.065 nan 8.210 nan 0.000 0.419 107 L N 0.240 121.440 121.223 -0.039 0.000 2.093 107 L HA -0.216 4.124 4.340 0.000 0.000 0.208 107 L C 2.687 179.558 176.870 0.001 0.000 1.085 107 L CA 1.068 55.894 54.840 -0.024 0.000 0.755 107 L CB -0.512 41.559 42.059 0.021 0.000 0.904 107 L HN 0.285 nan 8.230 nan 0.000 0.435 108 Q N -0.336 119.472 119.800 0.012 0.000 2.050 108 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 108 Q C 2.241 178.258 176.000 0.028 0.000 0.980 108 Q CA 1.596 57.415 55.803 0.027 0.000 0.840 108 Q CB -0.150 28.614 28.738 0.044 0.000 0.898 108 Q HN 0.567 nan 8.270 nan 0.000 0.424 109 Q N 0.320 120.133 119.800 0.021 0.000 2.119 109 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 109 Q C 2.155 178.146 176.000 -0.014 0.000 0.972 109 Q CA 0.904 56.710 55.803 0.005 0.000 0.847 109 Q CB -0.017 28.703 28.738 -0.030 0.000 0.903 109 Q HN 0.351 nan 8.270 nan 0.000 0.433 110 L N 0.463 121.672 121.223 -0.024 0.000 2.046 110 L HA -0.242 4.098 4.340 0.000 0.000 0.208 110 L C 2.438 179.306 176.870 -0.003 0.000 1.077 110 L CA 1.285 56.111 54.840 -0.023 0.000 0.747 110 L CB -0.307 41.733 42.059 -0.032 0.000 0.896 110 L HN 0.295 nan 8.230 nan 0.000 0.432 111 Q N -0.321 119.483 119.800 0.006 0.000 2.084 111 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 111 Q C 2.198 178.206 176.000 0.013 0.000 0.978 111 Q CA 1.052 56.863 55.803 0.013 0.000 0.844 111 Q CB -0.030 28.720 28.738 0.019 0.000 0.898 111 Q HN 0.373 nan 8.270 nan 0.000 0.426 112 K N 0.708 121.116 120.400 0.014 0.000 2.063 112 K HA -0.146 4.174 4.320 0.000 0.000 0.208 112 K C 1.909 178.515 176.600 0.010 0.000 1.048 112 K CA 1.156 57.452 56.287 0.015 0.000 0.928 112 K CB -0.385 32.127 32.500 0.019 0.000 0.713 112 K HN 0.267 nan 8.250 nan 0.000 0.442 113 M N -0.390 119.213 119.600 0.005 0.000 2.213 113 M HA -0.110 4.370 4.480 0.000 0.000 0.263 113 M C 0.804 177.109 176.300 0.008 0.000 1.062 113 M CA 2.002 57.305 55.300 0.004 0.000 1.105 113 M CB 0.092 32.690 32.600 -0.003 0.000 1.385 113 M HN 0.449 nan 8.290 nan 0.000 0.417 114 G N -0.944 107.861 108.800 0.009 0.000 2.184 114 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 114 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 114 G C 0.526 175.432 174.900 0.009 0.000 0.995 114 G CA 0.164 45.270 45.100 0.009 0.000 0.651 114 G HN 0.374 nan 8.290 nan 0.000 0.511 115 I N 0.420 120.998 120.570 0.012 0.000 2.252 115 I HA 0.206 4.376 4.170 0.000 0.000 0.245 115 I C 1.578 177.704 176.117 0.014 0.000 1.102 115 I CA 1.273 62.583 61.300 0.017 0.000 1.385 115 I CB -0.599 37.413 38.000 0.021 0.000 1.064 115 I HN 0.265 nan 8.210 nan 0.000 0.414 116 I N 1.069 121.649 120.570 0.016 0.000 2.689 116 I HA 0.220 4.391 4.170 0.000 0.000 0.299 116 I C -0.735 175.395 176.117 0.022 0.000 1.059 116 I CA -0.778 60.536 61.300 0.024 0.000 1.055 116 I CB 2.563 40.584 38.000 0.035 0.000 1.243 116 I HN 0.107 nan 8.210 nan 0.000 0.425 117 D N 4.512 124.925 120.400 0.022 0.000 2.477 117 D HA 0.511 5.151 4.640 0.000 0.000 0.234 117 D C -1.254 175.062 176.300 0.027 0.000 1.048 117 D CA -0.439 53.572 54.000 0.020 0.000 0.959 117 D CB 2.530 43.336 40.800 0.010 0.000 1.408 117 D HN 0.162 nan 8.370 nan 0.000 0.496 118 V N 0.949 120.878 119.914 0.025 0.000 2.417 118 V HA 0.233 4.353 4.120 0.000 0.000 0.291 118 V C 0.350 176.454 176.094 0.016 0.000 1.024 118 V CA -0.943 61.373 62.300 0.027 0.000 0.861 118 V CB 1.272 33.112 31.823 0.029 0.000 0.985 118 V HN 0.637 nan 8.190 nan 0.000 0.436 119 D N 6.520 126.928 120.400 0.013 0.000 2.372 119 D HA 0.162 4.802 4.640 0.000 0.000 0.243 119 D C -1.439 174.865 176.300 0.006 0.000 1.121 119 D CA -1.328 52.676 54.000 0.006 0.000 0.898 119 D CB 2.319 43.120 40.800 0.002 0.000 1.202 119 D HN 0.344 nan 8.370 nan 0.000 0.428 120 P HA -0.010 nan 4.420 nan 0.000 0.239 120 P C 0.422 177.722 177.300 0.001 0.000 1.184 120 P CA 0.846 63.948 63.100 0.003 0.000 0.760 120 P CB 0.468 32.170 31.700 0.002 0.000 0.884 121 K N -2.333 118.066 120.400 -0.002 0.000 2.591 121 K HA 0.184 4.505 4.320 0.000 0.000 0.207 121 K C 1.709 178.303 176.600 -0.010 0.000 1.711 121 K CA 0.367 56.651 56.287 -0.005 0.000 1.059 121 K CB 0.050 32.546 32.500 -0.006 0.000 1.449 121 K HN -0.038 nan 8.250 nan 0.000 0.605 122 G N 0.697 109.492 108.800 -0.009 0.000 2.985 122 G HA2 0.386 4.347 3.960 0.000 0.000 0.209 122 G HA3 0.386 4.347 3.960 0.000 0.000 0.209 122 G C 0.529 175.420 174.900 -0.015 0.000 1.165 122 G CA 0.414 45.506 45.100 -0.014 0.000 0.776 122 G HN 0.434 nan 8.290 nan 0.000 0.541 123 G N 0.331 109.128 108.800 -0.006 0.000 2.795 123 G HA2 -0.149 3.811 3.960 0.000 0.000 0.664 123 G HA3 -0.149 3.811 3.960 0.000 0.000 0.664 123 G C -0.231 174.686 174.900 0.028 0.000 1.381 123 G CA -0.763 44.339 45.100 0.004 0.000 0.853 123 G HN 0.616 nan 8.290 nan 0.000 0.545 124 R N -0.554 119.984 120.500 0.063 0.000 2.357 124 R HA 0.619 4.959 4.340 0.000 0.000 0.296 124 R C -0.300 176.044 176.300 0.073 0.000 1.052 124 R CA -0.681 55.460 56.100 0.068 0.000 0.988 124 R CB 1.480 31.845 30.300 0.108 0.000 1.025 124 R HN 0.531 nan 8.270 nan 0.000 0.469 125 L N 2.800 124.044 121.223 0.036 0.000 2.322 125 L HA 0.367 4.707 4.340 0.000 0.000 0.279 125 L C -0.322 176.543 176.870 -0.009 0.000 1.036 125 L CA -1.023 53.822 54.840 0.008 0.000 0.807 125 L CB 1.402 43.458 42.059 -0.006 0.000 1.226 125 L HN 0.539 nan 8.230 nan 0.000 0.433 126 I N 2.964 123.506 120.570 -0.047 0.000 2.496 126 I HA 0.176 4.346 4.170 0.000 0.000 0.285 126 I C 0.691 176.753 176.117 -0.092 0.000 1.080 126 I CA 0.442 61.691 61.300 -0.085 0.000 1.404 126 I CB 1.052 38.927 38.000 -0.209 0.000 1.403 126 I HN 0.835 nan 8.210 nan 0.000 0.539 127 T N 2.476 116.992 114.554 -0.063 0.000 2.754 127 T HA 0.207 4.557 4.350 0.000 0.000 0.286 127 T C 1.316 175.971 174.700 -0.076 0.000 0.997 127 T CA 0.027 62.096 62.100 -0.053 0.000 0.982 127 T CB 0.576 69.430 68.868 -0.023 0.000 1.027 127 T HN 0.632 nan 8.240 nan 0.000 0.529 128 S N 0.567 116.235 115.700 -0.053 0.000 2.356 128 S HA -0.185 4.285 4.470 0.000 0.000 0.223 128 S C 2.134 176.716 174.600 -0.029 0.000 1.032 128 S CA 1.106 59.279 58.200 -0.046 0.000 1.005 128 S CB -0.680 62.504 63.200 -0.026 0.000 0.867 128 S HN 0.776 nan 8.310 nan 0.000 0.449 129 Q N 1.106 120.898 119.800 -0.013 0.000 2.084 129 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 129 Q C 2.551 178.563 176.000 0.020 0.000 0.978 129 Q CA 1.335 57.143 55.803 0.007 0.000 0.844 129 Q CB -0.675 28.070 28.738 0.011 0.000 0.898 129 Q HN 0.694 nan 8.270 nan 0.000 0.426 130 G N 1.146 109.952 108.800 0.010 0.000 2.421 130 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 130 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 130 G C 1.327 176.256 174.900 0.048 0.000 1.171 130 G CA 0.593 45.715 45.100 0.038 0.000 0.775 130 G HN 0.201 nan 8.290 nan 0.000 0.543 131 R N -0.088 120.391 120.500 -0.035 0.000 2.096 131 R HA -0.106 4.234 4.340 0.000 0.000 0.240 131 R C 2.588 178.942 176.300 0.090 0.000 1.139 131 R CA 1.385 57.500 56.100 0.025 0.000 0.952 131 R CB -0.383 29.844 30.300 -0.121 0.000 0.854 131 R HN 0.194 nan 8.270 nan 0.000 0.436 132 R N 1.488 122.013 120.500 0.042 0.000 2.119 132 R HA -0.183 4.157 4.340 0.000 0.000 0.246 132 R C 1.295 177.616 176.300 0.035 0.000 1.146 132 R CA 2.172 58.293 56.100 0.036 0.000 0.962 132 R CB -0.638 29.676 30.300 0.023 0.000 0.863 132 R HN 0.226 nan 8.270 nan 0.000 0.442 133 D N -0.826 119.610 120.400 0.060 0.000 2.103 133 D HA -0.030 4.610 4.640 0.000 0.000 0.199 133 D C 1.836 178.128 176.300 -0.014 0.000 0.978 133 D CA 1.097 55.138 54.000 0.068 0.000 0.829 133 D CB -0.007 40.901 40.800 0.179 0.000 0.981 133 D HN 0.156 nan 8.370 nan 0.000 0.464 134 L N 0.451 121.675 121.223 0.002 0.000 2.083 134 L HA -0.169 4.171 4.340 0.000 0.000 0.209 134 L C 1.434 178.224 176.870 -0.133 0.000 1.083 134 L CA 1.144 55.887 54.840 -0.161 0.000 0.752 134 L CB -0.064 42.046 42.059 0.084 0.000 0.899 134 L HN 0.051 nan 8.230 nan 0.000 0.433 135 D N -1.453 118.924 120.400 -0.039 0.000 2.213 135 D HA -0.158 4.482 4.640 0.000 0.000 0.205 135 D C 2.041 178.306 176.300 -0.058 0.000 0.961 135 D CA 0.573 54.539 54.000 -0.057 0.000 0.853 135 D CB 0.038 40.848 40.800 0.017 0.000 0.967 135 D HN 0.160 nan 8.370 nan 0.000 0.496 136 Q N 0.775 120.544 119.800 -0.052 0.000 2.230 136 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 136 Q C 1.723 177.669 176.000 -0.091 0.000 0.963 136 Q CA 0.874 56.645 55.803 -0.054 0.000 0.866 136 Q CB -0.119 28.596 28.738 -0.039 0.000 0.931 136 Q HN 0.070 nan 8.270 nan 0.000 0.452 137 V N 0.589 120.404 119.914 -0.165 0.000 2.379 137 V HA -0.163 3.957 4.120 0.000 0.000 0.245 137 V C 2.270 178.352 176.094 -0.020 0.000 1.044 137 V CA 1.534 63.713 62.300 -0.202 0.000 1.036 137 V CB -1.268 30.286 31.823 -0.447 0.000 0.664 137 V HN 0.487 nan 8.190 nan 0.000 0.453 138 A N 0.783 123.641 122.820 0.064 0.000 2.076 138 A HA -0.122 4.198 4.320 0.000 0.000 0.220 138 A C 2.409 180.008 177.584 0.024 0.000 1.160 138 A CA 1.727 53.825 52.037 0.103 0.000 0.653 138 A CB -1.221 17.715 19.000 -0.107 0.000 0.801 138 A HN 0.554 nan 8.150 nan 0.000 0.455 139 G N 0.072 108.870 108.800 -0.004 0.000 2.606 139 G HA2 -0.355 3.605 3.960 0.000 0.000 0.221 139 G HA3 -0.355 3.605 3.960 0.000 0.000 0.221 139 G C 1.671 176.582 174.900 0.019 0.000 1.152 139 G CA 1.194 46.294 45.100 0.001 0.000 0.765 139 G HN 0.493 nan 8.290 nan 0.000 0.595 140 R N 0.011 120.532 120.500 0.035 0.000 2.090 140 R HA 0.061 4.401 4.340 0.000 0.000 0.228 140 R C 2.749 179.079 176.300 0.050 0.000 1.110 140 R CA 0.880 57.010 56.100 0.050 0.000 0.973 140 R CB -1.348 29.002 30.300 0.084 0.000 0.869 140 R HN 0.400 nan 8.270 nan 0.000 0.440 141 V N 1.566 121.521 119.914 0.070 0.000 2.358 141 V HA -0.201 3.919 4.120 0.000 0.000 0.246 141 V C 1.981 178.107 176.094 0.054 0.000 1.047 141 V CA 2.029 64.376 62.300 0.080 0.000 1.035 141 V CB -0.557 31.355 31.823 0.148 0.000 0.658 141 V HN 0.196 nan 8.190 nan 0.000 0.452 142 D N 0.091 120.514 120.400 0.038 0.000 2.218 142 D HA -0.140 4.500 4.640 0.000 0.000 0.204 142 D C 1.969 178.279 176.300 0.016 0.000 0.976 142 D CA 1.020 55.031 54.000 0.019 0.000 0.853 142 D CB -0.047 40.754 40.800 0.001 0.000 0.939 142 D HN 0.233 nan 8.370 nan 0.000 0.481 143 V N -0.388 119.537 119.914 0.017 0.000 2.332 143 V HA -0.236 3.884 4.120 0.000 0.000 0.248 143 V C 2.543 178.647 176.094 0.017 0.000 1.055 143 V CA 2.037 64.345 62.300 0.015 0.000 1.038 143 V CB -0.814 31.019 31.823 0.016 0.000 0.651 143 V HN 0.307 nan 8.190 nan 0.000 0.450 144 T N -0.343 114.225 114.554 0.023 0.000 2.857 144 T HA -0.056 4.294 4.350 0.000 0.000 0.266 144 T C 1.826 176.540 174.700 0.022 0.000 1.048 144 T CA 0.972 63.085 62.100 0.022 0.000 1.139 144 T CB -0.154 68.728 68.868 0.025 0.000 0.874 144 T HN 0.211 nan 8.240 nan 0.000 0.455 145 I N 1.531 122.117 120.570 0.027 0.000 2.179 145 I HA 0.030 4.200 4.170 0.000 0.000 0.242 145 I C 1.746 177.873 176.117 0.017 0.000 1.088 145 I CA 0.606 61.921 61.300 0.025 0.000 1.357 145 I CB -1.754 36.262 38.000 0.027 0.000 1.051 145 I HN 0.204 nan 8.210 nan 0.000 0.409 146 A N 0.000 122.828 122.820 0.013 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.042 52.037 0.008 0.000 0.836 146 A CB 0.000 19.003 19.000 0.005 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486