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 3ffl_1_D DATA FIRST_RESID 22 DATA SEQUENCE NVIDHVRDMA AAGLHSNVRL LSSLLLTLSN NNPELFSPPQ KYQLLVYHAD DATA SEQUENCE SLFHDKEYRN AVSKYTMALQ QKKALXXXXX XXXXXXXXXX XXXXXXLPSE DATA SEQUENCE IEVKYKLAEC YTVLKQDKDA IAILDGIPSR QRTPKINMLL ANLY 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.533 175.510 0.038 0.000 1.280 22 N CA 0.000 53.091 53.050 0.068 0.000 0.885 22 N CB 0.000 38.499 38.487 0.021 0.000 1.341 23 V N 2.719 122.661 119.914 0.047 0.000 2.548 23 V HA -0.053 4.066 4.120 -0.001 0.000 0.249 23 V C 2.459 178.590 176.094 0.061 0.000 1.055 23 V CA 1.159 63.468 62.300 0.016 0.000 1.065 23 V CB -0.366 31.495 31.823 0.064 0.000 0.681 23 V HN 0.285 nan 8.190 nan 0.000 0.462 24 I N 0.488 121.101 120.570 0.071 0.000 2.163 24 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 24 I C 2.304 178.466 176.117 0.075 0.000 1.085 24 I CA 1.725 63.054 61.300 0.049 0.000 1.347 24 I CB -1.335 36.681 38.000 0.027 0.000 1.044 24 I HN 0.340 nan 8.210 nan 0.000 0.408 25 D N 0.743 121.215 120.400 0.119 0.000 2.137 25 D HA -0.242 4.398 4.640 -0.001 0.000 0.189 25 D C 2.065 178.404 176.300 0.065 0.000 0.998 25 D CA 1.848 55.914 54.000 0.110 0.000 0.839 25 D CB -0.872 40.042 40.800 0.189 0.000 0.962 25 D HN 0.411 nan 8.370 nan 0.000 0.446 26 H N -0.423 118.617 119.070 -0.051 0.000 2.518 26 H HA -0.018 4.538 4.556 -0.001 0.000 0.292 26 H C 2.013 177.280 175.328 -0.102 0.000 1.068 26 H CA 0.427 56.435 56.048 -0.065 0.000 1.275 26 H CB -0.298 29.442 29.762 -0.036 0.000 1.375 26 H HN 0.039 nan 8.280 nan 0.000 0.563 27 V N -0.132 119.778 119.914 -0.006 0.000 2.719 27 V HA -0.126 3.993 4.120 -0.001 0.000 0.252 27 V C 2.483 178.395 176.094 -0.304 0.000 1.065 27 V CA 1.280 63.515 62.300 -0.109 0.000 1.086 27 V CB -0.297 31.484 31.823 -0.070 0.000 0.700 27 V HN 0.317 nan 8.190 nan 0.000 0.467 28 R N 0.515 120.775 120.500 -0.399 0.000 2.061 28 R HA -0.151 4.188 4.340 -0.001 0.000 0.230 28 R C 2.136 178.230 176.300 -0.343 0.000 1.140 28 R CA 2.093 57.825 56.100 -0.613 0.000 0.940 28 R CB -0.316 29.720 30.300 -0.440 0.000 0.839 28 R HN 0.473 nan 8.270 nan 0.000 0.429 29 D N 0.643 120.904 120.400 -0.232 0.000 2.103 29 D HA -0.243 4.397 4.640 -0.001 0.000 0.190 29 D C 1.986 178.187 176.300 -0.166 0.000 0.997 29 D CA 1.651 55.542 54.000 -0.182 0.000 0.833 29 D CB -0.395 40.291 40.800 -0.190 0.000 0.961 29 D HN 0.275 nan 8.370 nan 0.000 0.447 30 M N 0.531 120.039 119.600 -0.154 0.000 2.128 30 M HA -0.289 4.190 4.480 -0.001 0.000 0.253 30 M C 2.278 178.479 176.300 -0.165 0.000 1.079 30 M CA 1.800 57.017 55.300 -0.138 0.000 1.082 30 M CB -0.480 32.056 32.600 -0.108 0.000 1.335 30 M HN 0.062 nan 8.290 nan 0.000 0.401 31 A N 0.199 122.912 122.820 -0.178 0.000 1.858 31 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 31 A C 2.383 179.892 177.584 -0.125 0.000 1.190 31 A CA 2.158 54.104 52.037 -0.152 0.000 0.617 31 A CB -1.054 17.849 19.000 -0.162 0.000 0.827 31 A HN 0.526 nan 8.150 nan 0.000 0.443 32 A N -0.366 122.383 122.820 -0.119 0.000 1.848 32 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 32 A C 2.523 180.061 177.584 -0.078 0.000 1.220 32 A CA 3.183 55.170 52.037 -0.083 0.000 0.645 32 A CB -1.233 17.716 19.000 -0.085 0.000 0.842 32 A HN 1.214 nan 8.150 nan 0.000 0.451 33 A N -1.081 121.683 122.820 -0.093 0.000 1.901 33 A HA 0.476 4.795 4.320 -0.001 0.000 0.210 33 A C 1.737 179.238 177.584 -0.138 0.000 1.208 33 A CA 0.976 52.959 52.037 -0.091 0.000 0.644 33 A CB -1.389 17.567 19.000 -0.073 0.000 0.863 33 A HN 1.198 nan 8.150 nan 0.000 0.454 34 G N -0.486 108.223 108.800 -0.152 0.000 2.760 34 G HA2 0.310 4.270 3.960 -0.001 0.000 0.236 34 G HA3 0.310 4.270 3.960 -0.001 0.000 0.236 34 G C -0.064 174.641 174.900 -0.325 0.000 1.243 34 G CA -0.155 44.834 45.100 -0.185 0.000 0.850 34 G HN 0.471 nan 8.290 nan 0.000 0.595 35 L N 0.270 121.299 121.223 -0.324 0.000 2.399 35 L HA 0.332 4.672 4.340 -0.001 0.000 0.266 35 L C 1.717 178.306 176.870 -0.469 0.000 1.114 35 L CA -0.839 53.686 54.840 -0.525 0.000 0.804 35 L CB 0.921 42.836 42.059 -0.242 0.000 1.146 35 L HN 0.756 nan 8.230 nan 0.000 0.451 36 H N 0.432 119.423 119.070 -0.132 0.000 2.482 36 H HA -0.063 4.493 4.556 -0.000 0.000 0.286 36 H C 2.058 177.353 175.328 -0.054 0.000 1.017 36 H CA 0.977 56.934 56.048 -0.152 0.000 1.322 36 H CB 0.077 29.637 29.762 -0.336 0.000 1.426 36 H HN 0.778 nan 8.280 nan 0.000 0.546 37 S N 1.389 117.148 115.700 0.099 0.000 2.368 37 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 37 S C 1.914 176.531 174.600 0.028 0.000 1.044 37 S CA 1.844 60.082 58.200 0.064 0.000 1.062 37 S CB -0.122 63.108 63.200 0.048 0.000 0.931 37 S HN 0.377 nan 8.310 nan 0.000 0.440 38 N N 1.146 119.842 118.700 -0.007 0.000 2.013 38 N HA -0.116 4.624 4.740 -0.001 0.000 0.195 38 N C 1.945 177.456 175.510 0.002 0.000 1.051 38 N CA 1.973 55.017 53.050 -0.011 0.000 0.851 38 N CB -1.261 37.204 38.487 -0.037 0.000 1.044 38 N HN 0.523 nan 8.380 nan 0.000 0.422 39 V N -0.153 119.753 119.914 -0.013 0.000 2.453 39 V HA -0.155 3.965 4.120 -0.001 0.000 0.252 39 V C 2.403 178.534 176.094 0.061 0.000 1.068 39 V CA 1.526 63.830 62.300 0.007 0.000 1.070 39 V CB -0.371 31.440 31.823 -0.020 0.000 0.664 39 V HN 0.125 nan 8.190 nan 0.000 0.461 40 R N 0.080 120.619 120.500 0.064 0.000 2.070 40 R HA -0.026 4.314 4.340 -0.001 0.000 0.233 40 R C 2.169 178.538 176.300 0.116 0.000 1.137 40 R CA 2.234 58.389 56.100 0.092 0.000 0.945 40 R CB -1.266 29.072 30.300 0.063 0.000 0.845 40 R HN 0.576 nan 8.270 nan 0.000 0.430 41 L N 0.498 121.762 121.223 0.069 0.000 2.017 41 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 41 L C 2.382 179.277 176.870 0.042 0.000 1.073 41 L CA 1.170 56.042 54.840 0.052 0.000 0.745 41 L CB -0.802 41.277 42.059 0.032 0.000 0.894 41 L HN 0.161 nan 8.230 nan 0.000 0.432 42 L N -0.835 120.410 121.223 0.037 0.000 1.994 42 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 42 L C 2.780 179.662 176.870 0.020 0.000 1.071 42 L CA 2.253 57.109 54.840 0.026 0.000 0.745 42 L CB -0.982 41.088 42.059 0.019 0.000 0.892 42 L HN 0.507 nan 8.230 nan 0.000 0.431 43 S N -2.196 113.534 115.700 0.050 0.000 2.402 43 S HA -0.195 4.275 4.470 -0.001 0.000 0.229 43 S C 2.198 176.709 174.600 -0.149 0.000 1.021 43 S CA 1.337 59.554 58.200 0.028 0.000 0.974 43 S CB -0.983 62.332 63.200 0.191 0.000 0.800 43 S HN 0.569 nan 8.310 nan 0.000 0.484 44 S N 1.502 117.130 115.700 -0.121 0.000 2.355 44 S HA -0.054 4.415 4.470 -0.001 0.000 0.222 44 S C 1.874 176.392 174.600 -0.136 0.000 1.031 44 S CA 1.142 59.187 58.200 -0.259 0.000 0.993 44 S CB -0.763 62.433 63.200 -0.007 0.000 0.859 44 S HN 0.494 nan 8.310 nan 0.000 0.453 45 L N 1.748 122.942 121.223 -0.047 0.000 2.042 45 L HA 0.032 4.371 4.340 -0.001 0.000 0.210 45 L C 2.172 179.045 176.870 0.004 0.000 1.076 45 L CA 1.737 56.570 54.840 -0.013 0.000 0.749 45 L CB -0.779 41.286 42.059 0.010 0.000 0.893 45 L HN 0.429 nan 8.230 nan 0.000 0.432 46 L N -1.506 119.717 121.223 0.000 0.000 2.046 46 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 46 L C 2.611 179.505 176.870 0.041 0.000 1.077 46 L CA 1.223 56.097 54.840 0.058 0.000 0.747 46 L CB -0.610 41.433 42.059 -0.026 0.000 0.896 46 L HN 0.331 nan 8.230 nan 0.000 0.432 47 L N -0.025 121.146 121.223 -0.087 0.000 1.971 47 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 47 L C 2.880 179.737 176.870 -0.022 0.000 1.072 47 L CA 2.435 57.218 54.840 -0.096 0.000 0.758 47 L CB -0.792 41.123 42.059 -0.240 0.000 0.889 47 L HN 0.504 nan 8.230 nan 0.000 0.433 48 T N -2.554 111.979 114.554 -0.036 0.000 2.929 48 T HA -0.201 4.148 4.350 -0.001 0.000 0.271 48 T C 1.816 176.529 174.700 0.023 0.000 1.085 48 T CA 0.987 63.082 62.100 -0.008 0.000 1.125 48 T CB -0.328 68.532 68.868 -0.014 0.000 0.874 48 T HN 0.261 nan 8.240 nan 0.000 0.494 49 L N 0.367 121.622 121.223 0.053 0.000 2.127 49 L HA 0.044 4.384 4.340 -0.001 0.000 0.203 49 L C 3.147 180.072 176.870 0.093 0.000 1.080 49 L CA 1.024 55.906 54.840 0.070 0.000 0.768 49 L CB -0.521 41.597 42.059 0.098 0.000 0.924 49 L HN 0.348 nan 8.230 nan 0.000 0.444 50 S N 0.307 116.122 115.700 0.191 0.000 2.370 50 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 50 S C 1.687 176.350 174.600 0.105 0.000 1.033 50 S CA 1.719 60.061 58.200 0.236 0.000 1.011 50 S CB -0.201 63.191 63.200 0.321 0.000 0.852 50 S HN 0.451 nan 8.310 nan 0.000 0.457 51 N N 2.048 120.789 118.700 0.069 0.000 2.381 51 N HA 0.034 4.773 4.740 -0.001 0.000 0.182 51 N C 1.260 176.785 175.510 0.025 0.000 1.025 51 N CA 0.701 53.774 53.050 0.039 0.000 0.888 51 N CB -0.487 38.014 38.487 0.023 0.000 0.965 51 N HN 0.496 nan 8.380 nan 0.000 0.438 52 N N 0.474 119.187 118.700 0.020 0.000 2.409 52 N HA 0.025 4.764 4.740 -0.001 0.000 0.174 52 N C -0.543 174.965 175.510 -0.004 0.000 1.037 52 N CA 0.404 53.457 53.050 0.006 0.000 0.898 52 N CB 0.146 38.635 38.487 0.002 0.000 1.010 52 N HN 0.220 nan 8.380 nan 0.000 0.445 53 N N 1.360 120.054 118.700 -0.009 0.000 2.776 53 N HA 0.205 4.945 4.740 -0.001 0.000 0.245 53 N C -2.178 173.323 175.510 -0.015 0.000 1.121 53 N CA -1.250 51.783 53.050 -0.029 0.000 0.852 53 N CB 1.887 40.332 38.487 -0.070 0.000 1.142 53 N HN 0.020 nan 8.380 nan 0.000 0.514 54 P HA -0.129 nan 4.420 nan 0.000 0.229 54 P C 0.020 177.331 177.300 0.019 0.000 1.150 54 P CA 1.184 64.299 63.100 0.025 0.000 0.765 54 P CB 0.458 32.169 31.700 0.020 0.000 0.783 55 E N -1.564 118.628 120.200 -0.014 0.000 2.562 55 E HA 0.107 4.456 4.350 -0.001 0.000 0.214 55 E C 1.691 178.245 176.600 -0.076 0.000 0.979 55 E CA -0.430 55.956 56.400 -0.023 0.000 1.002 55 E CB -0.148 29.538 29.700 -0.024 0.000 1.048 55 E HN 0.025 nan 8.360 nan 0.000 0.488 56 L N 0.434 121.568 121.223 -0.149 0.000 1.970 56 L HA -0.042 4.297 4.340 -0.001 0.000 0.212 56 L C 0.218 176.819 176.870 -0.448 0.000 1.071 56 L CA 1.877 56.498 54.840 -0.365 0.000 0.751 56 L CB -0.133 41.606 42.059 -0.533 0.000 0.889 56 L HN 0.014 nan 8.230 nan 0.000 0.432 57 F N -0.762 119.193 119.950 0.008 0.000 2.483 57 F HA 0.304 4.830 4.527 -0.001 0.000 0.329 57 F C 0.969 176.779 175.800 0.018 0.000 1.064 57 F CA -0.850 57.159 58.000 0.015 0.000 0.986 57 F CB 1.162 40.173 39.000 0.017 0.000 1.218 57 F HN -0.067 nan 8.300 nan 0.000 0.484 58 S N 0.938 116.782 115.700 0.240 0.000 2.669 58 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 58 S C -2.209 172.467 174.600 0.126 0.000 1.225 58 S CA -1.180 57.103 58.200 0.138 0.000 0.991 58 S CB 1.711 64.974 63.200 0.106 0.000 0.987 58 S HN 0.301 nan 8.310 nan 0.000 0.552 59 P HA -0.046 nan 4.420 nan 0.000 0.213 59 P C -1.505 175.851 177.300 0.092 0.000 1.176 59 P CA 1.695 64.840 63.100 0.075 0.000 0.919 59 P CB -1.386 30.340 31.700 0.043 0.000 0.791 60 P HA -0.206 nan 4.420 nan 0.000 0.216 60 P C 1.679 179.058 177.300 0.131 0.000 1.154 60 P CA 1.811 64.983 63.100 0.121 0.000 0.865 60 P CB -0.558 31.198 31.700 0.093 0.000 0.789 61 Q N -0.327 119.528 119.800 0.092 0.000 2.020 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 61 Q C 2.149 178.119 176.000 -0.051 0.000 0.982 61 Q CA 1.458 57.278 55.803 0.028 0.000 0.838 61 Q CB -0.462 28.330 28.738 0.089 0.000 0.899 61 Q HN 0.283 nan 8.270 nan 0.000 0.423 62 K N -0.043 120.366 120.400 0.014 0.000 2.113 62 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 62 K C 2.022 178.622 176.600 0.001 0.000 1.047 62 K CA 1.598 57.879 56.287 -0.010 0.000 0.928 62 K CB -0.334 32.204 32.500 0.064 0.000 0.716 62 K HN 0.224 nan 8.250 nan 0.000 0.446 63 Y N 2.288 122.541 120.300 -0.078 0.000 2.114 63 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 63 Y C 2.096 177.889 175.900 -0.179 0.000 1.143 63 Y CA 1.620 59.664 58.100 -0.092 0.000 1.135 63 Y CB -0.462 37.960 38.460 -0.064 0.000 0.980 63 Y HN 0.087 nan 8.280 nan 0.000 0.499 64 Q N 0.114 119.644 119.800 -0.451 0.000 2.061 64 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 64 Q C 2.477 178.038 176.000 -0.730 0.000 0.984 64 Q CA 2.082 57.423 55.803 -0.770 0.000 0.846 64 Q CB -0.470 28.019 28.738 -0.415 0.000 0.902 64 Q HN 0.571 nan 8.270 nan 0.000 0.421 65 L N 0.476 121.496 121.223 -0.339 0.000 2.012 65 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 65 L C 2.239 179.020 176.870 -0.148 0.000 1.073 65 L CA 1.097 55.826 54.840 -0.186 0.000 0.748 65 L CB -0.192 41.713 42.059 -0.258 0.000 0.891 65 L HN 0.304 nan 8.230 nan 0.000 0.431 66 L N -1.317 119.807 121.223 -0.166 0.000 2.012 66 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 66 L C 2.459 179.242 176.870 -0.145 0.000 1.073 66 L CA 1.319 56.102 54.840 -0.095 0.000 0.748 66 L CB -0.569 41.467 42.059 -0.039 0.000 0.891 66 L HN 0.119 nan 8.230 nan 0.000 0.431 67 V N -1.148 118.584 119.914 -0.304 0.000 2.295 67 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 67 V C 2.297 178.312 176.094 -0.132 0.000 1.049 67 V CA 1.803 63.946 62.300 -0.263 0.000 1.024 67 V CB -0.725 30.796 31.823 -0.503 0.000 0.648 67 V HN 0.295 nan 8.190 nan 0.000 0.447 68 Y N -0.013 120.235 120.300 -0.087 0.000 2.181 68 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 68 Y C 2.602 178.490 175.900 -0.019 0.000 1.146 68 Y CA 1.621 59.693 58.100 -0.046 0.000 1.164 68 Y CB -1.217 37.211 38.460 -0.053 0.000 0.982 68 Y HN 0.414 nan 8.280 nan 0.000 0.515 69 H N -0.124 118.956 119.070 0.018 0.000 2.353 69 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 69 H C 2.198 177.463 175.328 -0.105 0.000 1.090 69 H CA 1.411 57.437 56.048 -0.037 0.000 1.327 69 H CB -0.268 29.456 29.762 -0.063 0.000 1.383 69 H HN 0.213 nan 8.280 nan 0.000 0.508 70 A N 0.687 123.345 122.820 -0.271 0.000 1.865 70 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 70 A C 2.153 179.532 177.584 -0.341 0.000 1.191 70 A CA 1.964 53.641 52.037 -0.599 0.000 0.623 70 A CB -0.680 17.480 19.000 -1.400 0.000 0.826 70 A HN 0.547 nan 8.150 nan 0.000 0.444 71 D N 0.256 120.599 120.400 -0.095 0.000 2.133 71 D HA -0.183 4.456 4.640 -0.001 0.000 0.192 71 D C 2.482 178.871 176.300 0.147 0.000 1.001 71 D CA 2.141 56.223 54.000 0.137 0.000 0.844 71 D CB -0.530 40.374 40.800 0.173 0.000 0.944 71 D HN 0.613 nan 8.370 nan 0.000 0.447 72 S N 0.231 115.951 115.700 0.033 0.000 2.383 72 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 72 S C 2.200 176.774 174.600 -0.044 0.000 1.026 72 S CA 0.420 58.634 58.200 0.023 0.000 0.981 72 S CB -0.654 62.537 63.200 -0.015 0.000 0.818 72 S HN 0.247 nan 8.310 nan 0.000 0.472 73 L N -0.359 120.746 121.223 -0.196 0.000 2.456 73 L HA 0.116 4.456 4.340 -0.001 0.000 0.224 73 L C 2.162 178.959 176.870 -0.121 0.000 1.148 73 L CA 1.026 55.731 54.840 -0.225 0.000 0.825 73 L CB -0.348 41.511 42.059 -0.333 0.000 0.937 73 L HN 0.390 nan 8.230 nan 0.000 0.450 74 F N -0.737 119.134 119.950 -0.131 0.000 2.383 74 F HA -0.070 4.456 4.527 -0.001 0.000 0.287 74 F C 2.580 178.327 175.800 -0.089 0.000 1.069 74 F CA 0.827 58.788 58.000 -0.066 0.000 1.402 74 F CB -0.030 39.061 39.000 0.152 0.000 1.116 74 F HN 0.022 nan 8.300 nan 0.000 0.549 75 H N 0.258 119.409 119.070 0.135 0.000 2.293 75 H HA -0.087 4.468 4.556 -0.000 0.000 0.300 75 H C 0.178 175.369 175.328 -0.229 0.000 1.082 75 H CA 1.775 57.812 56.048 -0.018 0.000 1.308 75 H CB -0.587 29.169 29.762 -0.008 0.000 1.375 75 H HN 0.025 nan 8.280 nan 0.000 0.495 76 D N 1.620 121.954 120.400 -0.110 0.000 2.382 76 D HA -0.015 4.624 4.640 -0.001 0.000 0.259 76 D C -0.112 175.929 176.300 -0.432 0.000 1.224 76 D CA 0.256 54.121 54.000 -0.224 0.000 0.894 76 D CB 0.726 41.465 40.800 -0.101 0.000 1.127 76 D HN 0.502 nan 8.370 nan 0.000 0.487 77 K N 2.469 122.534 120.400 -0.559 0.000 2.978 77 K HA 0.007 4.326 4.320 -0.001 0.000 0.261 77 K C 0.089 176.162 176.600 -0.878 0.000 1.181 77 K CA 0.275 55.975 56.287 -0.978 0.000 1.164 77 K CB -0.132 31.975 32.500 -0.656 0.000 1.331 77 K HN 0.309 nan 8.250 nan 0.000 0.266 78 E N 1.062 120.864 120.200 -0.664 0.000 2.136 78 E HA 0.047 4.397 4.350 -0.001 0.000 0.246 78 E C -0.176 176.216 176.600 -0.345 0.000 1.017 78 E CA -0.310 55.853 56.400 -0.395 0.000 0.883 78 E CB 0.353 29.918 29.700 -0.225 0.000 1.199 78 E HN 0.372 nan 8.360 nan 0.000 0.447 79 Y N 0.781 121.023 120.300 -0.096 0.000 2.243 79 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 79 Y C 2.519 178.404 175.900 -0.025 0.000 1.124 79 Y CA 0.774 58.840 58.100 -0.057 0.000 1.159 79 Y CB -0.131 38.284 38.460 -0.075 0.000 1.008 79 Y HN 0.294 nan 8.280 nan 0.000 0.527 80 R N 1.040 121.609 120.500 0.116 0.000 2.083 80 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 80 R C 1.787 178.104 176.300 0.029 0.000 1.137 80 R CA 1.990 58.131 56.100 0.068 0.000 0.951 80 R CB -0.505 29.830 30.300 0.058 0.000 0.851 80 R HN 0.225 nan 8.270 nan 0.000 0.434 81 N N 0.405 119.103 118.700 -0.003 0.000 2.149 81 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 81 N C 1.545 177.021 175.510 -0.056 0.000 1.019 81 N CA 1.685 54.718 53.050 -0.028 0.000 0.857 81 N CB -0.569 37.886 38.487 -0.054 0.000 0.997 81 N HN 0.407 nan 8.380 nan 0.000 0.426 82 A N 0.720 123.508 122.820 -0.053 0.000 1.933 82 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 82 A C 2.517 180.090 177.584 -0.018 0.000 1.175 82 A CA 1.219 53.197 52.037 -0.099 0.000 0.628 82 A CB -0.789 18.279 19.000 0.113 0.000 0.814 82 A HN 0.107 nan 8.150 nan 0.000 0.444 83 V N 0.028 119.971 119.914 0.049 0.000 2.287 83 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 83 V C 2.825 178.932 176.094 0.022 0.000 1.053 83 V CA 2.393 64.689 62.300 -0.007 0.000 1.027 83 V CB -0.858 30.870 31.823 -0.158 0.000 0.646 83 V HN 0.591 nan 8.190 nan 0.000 0.447 84 S N -0.323 115.385 115.700 0.014 0.000 2.353 84 S HA -0.224 4.245 4.470 -0.001 0.000 0.222 84 S C 2.053 176.667 174.600 0.024 0.000 1.035 84 S CA 1.464 59.681 58.200 0.028 0.000 1.025 84 S CB -0.330 62.884 63.200 0.023 0.000 0.902 84 S HN 0.456 nan 8.310 nan 0.000 0.440 85 K N 0.668 121.050 120.400 -0.029 0.000 2.026 85 K HA 0.001 4.320 4.320 -0.001 0.000 0.208 85 K C 1.913 178.497 176.600 -0.027 0.000 1.048 85 K CA 1.298 57.553 56.287 -0.053 0.000 0.929 85 K CB -0.948 31.477 32.500 -0.126 0.000 0.713 85 K HN 0.412 nan 8.250 nan 0.000 0.439 86 Y N 1.929 122.237 120.300 0.013 0.000 2.165 86 Y HA -0.193 4.356 4.550 -0.001 0.000 0.286 86 Y C 2.615 178.534 175.900 0.031 0.000 1.155 86 Y CA 1.403 59.509 58.100 0.009 0.000 1.164 86 Y CB -1.097 37.348 38.460 -0.024 0.000 0.978 86 Y HN 0.091 nan 8.280 nan 0.000 0.513 87 T N -0.078 114.584 114.554 0.180 0.000 2.708 87 T HA -0.230 4.120 4.350 -0.001 0.000 0.266 87 T C 2.083 176.848 174.700 0.109 0.000 1.037 87 T CA 1.664 63.841 62.100 0.129 0.000 1.146 87 T CB -0.380 68.552 68.868 0.106 0.000 0.865 87 T HN 0.263 nan 8.240 nan 0.000 0.435 88 M N 0.817 120.473 119.600 0.093 0.000 2.080 88 M HA -0.100 4.379 4.480 -0.001 0.000 0.260 88 M C 2.819 179.183 176.300 0.105 0.000 1.068 88 M CA 1.645 56.992 55.300 0.079 0.000 1.109 88 M CB -0.508 32.127 32.600 0.059 0.000 1.342 88 M HN 0.333 nan 8.290 nan 0.000 0.405 89 A N 0.574 123.481 122.820 0.144 0.000 1.873 89 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 89 A C 2.083 179.813 177.584 0.243 0.000 1.193 89 A CA 1.669 53.856 52.037 0.251 0.000 0.629 89 A CB -1.163 17.993 19.000 0.260 0.000 0.826 89 A HN 0.490 nan 8.150 nan 0.000 0.447 90 L N -1.016 120.315 121.223 0.179 0.000 2.127 90 L HA -0.280 4.059 4.340 -0.001 0.000 0.211 90 L C 2.950 179.834 176.870 0.023 0.000 1.089 90 L CA 1.699 56.594 54.840 0.091 0.000 0.757 90 L CB -0.559 41.553 42.059 0.089 0.000 0.899 90 L HN 0.571 nan 8.230 nan 0.000 0.434 91 Q N -0.747 119.079 119.800 0.042 0.000 2.016 91 Q HA -0.286 4.054 4.340 -0.001 0.000 0.200 91 Q C 2.195 178.188 176.000 -0.012 0.000 0.978 91 Q CA 1.703 57.517 55.803 0.017 0.000 0.833 91 Q CB -0.090 28.668 28.738 0.033 0.000 0.895 91 Q HN 0.324 nan 8.270 nan 0.000 0.427 92 Q N 1.374 121.177 119.800 0.007 0.000 2.112 92 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 92 Q C 1.803 177.718 176.000 -0.142 0.000 0.987 92 Q CA 2.012 57.804 55.803 -0.018 0.000 0.858 92 Q CB -0.150 28.627 28.738 0.065 0.000 0.905 92 Q HN 0.047 nan 8.270 nan 0.000 0.420 93 K N 0.424 120.648 120.400 -0.293 0.000 2.032 93 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 93 K C 1.795 178.245 176.600 -0.250 0.000 1.048 93 K CA 1.829 57.808 56.287 -0.513 0.000 0.927 93 K CB -0.166 31.950 32.500 -0.641 0.000 0.712 93 K HN 0.197 nan 8.250 nan 0.000 0.441 94 K N -0.557 119.756 120.400 -0.144 0.000 2.209 94 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 94 K C 1.008 177.567 176.600 -0.068 0.000 1.048 94 K CA 1.136 57.372 56.287 -0.084 0.000 0.940 94 K CB -0.052 32.421 32.500 -0.045 0.000 0.729 94 K HN 0.241 nan 8.250 nan 0.000 0.451 95 A N 1.155 123.935 122.820 -0.067 0.000 2.684 95 A HA 0.259 4.579 4.320 -0.001 0.000 0.288 95 A C 0.282 177.837 177.584 -0.048 0.000 1.337 95 A CA -0.249 51.762 52.037 -0.044 0.000 0.946 95 A CB -0.090 18.895 19.000 -0.025 0.000 1.093 95 A HN 0.041 nan 8.150 nan 0.000 0.543 119 P HA 0.015 nan 4.420 nan 0.000 0.261 119 P C -0.175 177.212 177.300 0.144 0.000 1.173 119 P CA 0.258 63.356 63.100 -0.003 0.000 0.760 119 P CB 0.684 32.241 31.700 -0.239 0.000 0.783 120 S N 1.779 117.534 115.700 0.092 0.000 2.549 120 S HA -0.031 4.438 4.470 -0.001 0.000 0.283 120 S C 1.394 176.060 174.600 0.110 0.000 1.320 120 S CA -0.374 57.879 58.200 0.089 0.000 1.058 120 S CB 0.279 63.503 63.200 0.041 0.000 0.882 120 S HN 0.592 nan 8.310 nan 0.000 0.498 121 E N 2.964 123.223 120.200 0.098 0.000 2.130 121 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 121 E C 1.324 177.955 176.600 0.052 0.000 0.998 121 E CA 1.688 58.134 56.400 0.077 0.000 0.806 121 E CB -0.115 29.596 29.700 0.018 0.000 0.738 121 E HN 0.858 nan 8.360 nan 0.000 0.459 122 I N 1.272 121.863 120.570 0.036 0.000 2.233 122 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 122 I C 2.193 178.327 176.117 0.027 0.000 1.093 122 I CA 1.326 62.642 61.300 0.027 0.000 1.380 122 I CB -0.265 37.743 38.000 0.013 0.000 1.067 122 I HN 0.054 nan 8.210 nan 0.000 0.413 123 E N -0.107 120.098 120.200 0.009 0.000 2.160 123 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 123 E C 2.306 178.897 176.600 -0.015 0.000 0.991 123 E CA 1.217 57.612 56.400 -0.009 0.000 0.810 123 E CB -0.120 29.565 29.700 -0.024 0.000 0.742 123 E HN 0.284 nan 8.360 nan 0.000 0.466 124 V N 1.218 121.117 119.914 -0.025 0.000 2.323 124 V HA -0.234 3.886 4.120 -0.001 0.000 0.244 124 V C 2.062 178.046 176.094 -0.184 0.000 1.041 124 V CA 1.607 63.834 62.300 -0.123 0.000 1.025 124 V CB -0.315 31.523 31.823 0.026 0.000 0.656 124 V HN 0.176 nan 8.190 nan 0.000 0.451 125 K N -0.870 119.500 120.400 -0.050 0.000 2.074 125 K HA -0.257 4.063 4.320 -0.001 0.000 0.209 125 K C 2.137 178.706 176.600 -0.052 0.000 1.048 125 K CA 2.217 58.484 56.287 -0.033 0.000 0.926 125 K CB -0.432 32.082 32.500 0.023 0.000 0.713 125 K HN 0.555 nan 8.250 nan 0.000 0.444 126 Y N 2.243 122.462 120.300 -0.135 0.000 2.049 126 Y HA -0.294 4.255 4.550 -0.001 0.000 0.277 126 Y C 1.971 177.742 175.900 -0.215 0.000 1.143 126 Y CA 1.798 59.817 58.100 -0.133 0.000 1.115 126 Y CB -0.081 38.312 38.460 -0.112 0.000 0.975 126 Y HN -0.096 nan 8.280 nan 0.000 0.487 127 K N -0.339 119.916 120.400 -0.242 0.000 2.160 127 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 127 K C 1.919 178.178 176.600 -0.568 0.000 1.047 127 K CA 1.665 57.643 56.287 -0.515 0.000 0.930 127 K CB -0.507 31.562 32.500 -0.718 0.000 0.720 127 K HN 0.330 nan 8.250 nan 0.000 0.450 128 L N 0.591 121.466 121.223 -0.581 0.000 2.201 128 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 128 L C 2.067 178.794 176.870 -0.237 0.000 1.105 128 L CA 1.453 56.070 54.840 -0.371 0.000 0.775 128 L CB -0.352 41.555 42.059 -0.253 0.000 0.913 128 L HN 0.096 nan 8.230 nan 0.000 0.440 129 A N -1.197 121.502 122.820 -0.202 0.000 1.970 129 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 129 A C 2.161 179.645 177.584 -0.168 0.000 1.170 129 A CA 1.082 53.057 52.037 -0.103 0.000 0.645 129 A CB -0.425 18.483 19.000 -0.153 0.000 0.816 129 A HN 0.527 nan 8.150 nan 0.000 0.447 130 E N -0.511 119.503 120.200 -0.310 0.000 2.058 130 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 130 E C 2.068 178.654 176.600 -0.023 0.000 0.997 130 E CA 1.398 57.683 56.400 -0.191 0.000 0.801 130 E CB -0.338 29.256 29.700 -0.177 0.000 0.746 130 E HN 0.689 nan 8.360 nan 0.000 0.450 131 C N 0.164 119.496 119.300 0.054 0.000 2.418 131 C HA -0.174 4.286 4.460 -0.001 0.000 0.280 131 C C 2.392 177.365 174.990 -0.028 0.000 1.223 131 C CA 0.742 59.803 59.018 0.070 0.000 1.736 131 C CB -1.264 26.562 27.740 0.143 0.000 2.056 131 C HN 0.520 nan 8.230 nan 0.000 0.459 132 Y N 0.957 121.251 120.300 -0.010 0.000 2.173 132 Y HA -0.314 4.235 4.550 -0.000 0.000 0.282 132 Y C 2.788 178.636 175.900 -0.087 0.000 1.192 132 Y CA 1.738 59.814 58.100 -0.040 0.000 1.176 132 Y CB -0.588 37.844 38.460 -0.046 0.000 0.969 132 Y HN 0.431 nan 8.280 nan 0.000 0.519 133 T N -0.831 113.749 114.554 0.043 0.000 2.812 133 T HA -0.138 4.212 4.350 -0.001 0.000 0.264 133 T C 1.969 176.609 174.700 -0.101 0.000 1.042 133 T CA 1.362 63.437 62.100 -0.041 0.000 1.140 133 T CB -0.539 68.285 68.868 -0.072 0.000 0.870 133 T HN 0.114 nan 8.240 nan 0.000 0.445 134 V N 1.683 121.476 119.914 -0.201 0.000 2.407 134 V HA -0.059 4.061 4.120 -0.001 0.000 0.248 134 V C 2.228 178.191 176.094 -0.219 0.000 1.055 134 V CA 1.316 63.417 62.300 -0.332 0.000 1.049 134 V CB -0.729 30.600 31.823 -0.825 0.000 0.662 134 V HN 0.453 nan 8.190 nan 0.000 0.455 135 L N -0.374 120.771 121.223 -0.132 0.000 2.610 135 L HA 0.067 4.407 4.340 -0.001 0.000 0.232 135 L C 1.132 177.997 176.870 -0.009 0.000 1.149 135 L CA 0.397 55.222 54.840 -0.026 0.000 0.872 135 L CB -0.614 41.482 42.059 0.062 0.000 0.992 135 L HN 0.364 nan 8.230 nan 0.000 0.447 136 K N 0.502 120.882 120.400 -0.033 0.000 3.035 136 K HA -0.230 4.090 4.320 -0.001 0.000 0.262 136 K C -0.093 176.493 176.600 -0.024 0.000 1.024 136 K CA 0.524 56.792 56.287 -0.032 0.000 0.748 136 K CB -1.254 31.227 32.500 -0.032 0.000 1.247 136 K HN 0.512 nan 8.250 nan 0.000 0.482 137 Q N 0.568 120.365 119.800 -0.004 0.000 3.091 137 Q HA 0.032 4.372 4.340 -0.001 0.000 0.301 137 Q C 0.081 176.016 176.000 -0.108 0.000 1.337 137 Q CA -0.257 55.515 55.803 -0.053 0.000 1.083 137 Q CB 0.600 29.313 28.738 -0.041 0.000 1.477 137 Q HN 0.167 nan 8.270 nan 0.000 0.537 138 D N 1.530 121.870 120.400 -0.100 0.000 2.116 138 D HA -0.206 4.433 4.640 -0.001 0.000 0.193 138 D C 1.413 177.605 176.300 -0.180 0.000 0.998 138 D CA 1.508 55.431 54.000 -0.129 0.000 0.836 138 D CB 0.255 40.982 40.800 -0.122 0.000 0.951 138 D HN 0.303 nan 8.370 nan 0.000 0.449 139 K N 0.217 120.512 120.400 -0.176 0.000 2.097 139 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 139 K C 1.327 177.789 176.600 -0.231 0.000 1.050 139 K CA 0.997 57.176 56.287 -0.181 0.000 0.938 139 K CB -0.020 32.398 32.500 -0.136 0.000 0.718 139 K HN 0.131 nan 8.250 nan 0.000 0.442 140 D N 0.665 120.858 120.400 -0.346 0.000 2.234 140 D HA -0.022 4.617 4.640 -0.001 0.000 0.205 140 D C 1.771 177.757 176.300 -0.523 0.000 0.962 140 D CA 0.732 54.385 54.000 -0.578 0.000 0.855 140 D CB 0.036 40.188 40.800 -1.079 0.000 0.951 140 D HN 0.160 nan 8.370 nan 0.000 0.500 141 A N 0.864 123.494 122.820 -0.316 0.000 1.841 141 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 141 A C 2.314 179.839 177.584 -0.097 0.000 1.195 141 A CA 0.862 52.853 52.037 -0.078 0.000 0.611 141 A CB -0.816 18.157 19.000 -0.045 0.000 0.835 141 A HN 0.146 nan 8.150 nan 0.000 0.443 142 I N 0.074 120.545 120.570 -0.166 0.000 2.087 142 I HA -0.384 3.785 4.170 -0.001 0.000 0.240 142 I C 3.010 179.071 176.117 -0.092 0.000 1.054 142 I CA 1.394 62.587 61.300 -0.179 0.000 1.311 142 I CB -0.620 37.193 38.000 -0.311 0.000 1.024 142 I HN 0.395 nan 8.210 nan 0.000 0.402 143 A N 1.475 124.233 122.820 -0.102 0.000 1.870 143 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 143 A C 2.255 179.828 177.584 -0.019 0.000 1.224 143 A CA 2.358 54.359 52.037 -0.060 0.000 0.650 143 A CB -1.014 17.934 19.000 -0.088 0.000 0.836 143 A HN 0.394 nan 8.150 nan 0.000 0.454 144 I N -0.069 120.497 120.570 -0.007 0.000 2.118 144 I HA -0.276 3.894 4.170 -0.001 0.000 0.241 144 I C 2.563 178.700 176.117 0.032 0.000 1.070 144 I CA 1.579 62.901 61.300 0.037 0.000 1.327 144 I CB -1.564 36.492 38.000 0.093 0.000 1.034 144 I HN 0.343 nan 8.210 nan 0.000 0.405 145 L N 0.222 121.460 121.223 0.025 0.000 2.131 145 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 145 L C 2.393 179.290 176.870 0.045 0.000 1.092 145 L CA 1.418 56.281 54.840 0.038 0.000 0.759 145 L CB -0.701 41.379 42.059 0.035 0.000 0.903 145 L HN 0.380 nan 8.230 nan 0.000 0.435 146 D N 0.813 121.236 120.400 0.039 0.000 2.144 146 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 146 D C 1.761 178.084 176.300 0.037 0.000 0.984 146 D CA 1.294 55.323 54.000 0.049 0.000 0.834 146 D CB 0.106 40.935 40.800 0.048 0.000 0.955 146 D HN 0.301 nan 8.370 nan 0.000 0.465 147 G N 0.581 109.398 108.800 0.030 0.000 3.262 147 G HA2 0.155 4.114 3.960 -0.001 0.000 0.222 147 G HA3 0.155 4.114 3.960 -0.001 0.000 0.222 147 G C 0.607 175.523 174.900 0.026 0.000 1.269 147 G CA -0.118 44.998 45.100 0.025 0.000 1.032 147 G HN 0.284 nan 8.290 nan 0.000 0.502 148 I N 0.698 121.287 120.570 0.030 0.000 2.439 148 I HA 0.236 4.405 4.170 -0.001 0.000 0.283 148 I C -2.362 173.771 176.117 0.026 0.000 1.023 148 I CA -2.311 59.007 61.300 0.029 0.000 1.100 148 I CB 2.529 40.551 38.000 0.037 0.000 1.238 148 I HN -0.167 nan 8.210 nan 0.000 0.445 149 P HA -0.064 nan 4.420 nan 0.000 0.260 149 P C 0.921 178.232 177.300 0.018 0.000 1.172 149 P CA 0.279 63.389 63.100 0.016 0.000 0.760 149 P CB 0.574 32.280 31.700 0.011 0.000 0.773 150 S N 3.508 119.219 115.700 0.018 0.000 2.547 150 S HA -0.114 4.355 4.470 -0.001 0.000 0.235 150 S C 1.406 176.013 174.600 0.013 0.000 0.980 150 S CA 0.497 58.709 58.200 0.019 0.000 0.941 150 S CB -0.462 62.749 63.200 0.018 0.000 0.763 150 S HN 0.356 nan 8.310 nan 0.000 0.532 151 R N 0.843 121.348 120.500 0.010 0.000 2.328 151 R HA 0.152 4.491 4.340 -0.001 0.000 0.200 151 R C -0.012 176.291 176.300 0.005 0.000 0.983 151 R CA 0.458 56.561 56.100 0.006 0.000 1.062 151 R CB 0.011 30.314 30.300 0.004 0.000 0.956 151 R HN 0.664 nan 8.270 nan 0.000 0.479 152 Q N 0.466 120.270 119.800 0.008 0.000 3.484 152 Q HA 0.292 4.631 4.340 -0.001 0.000 0.255 152 Q C -1.074 174.931 176.000 0.008 0.000 0.909 152 Q CA -0.242 55.564 55.803 0.005 0.000 0.774 152 Q CB 1.427 30.169 28.738 0.007 0.000 1.431 152 Q HN -0.067 nan 8.270 nan 0.000 0.423 153 R N 1.148 121.651 120.500 0.005 0.000 2.539 153 R HA 0.250 4.589 4.340 -0.001 0.000 0.295 153 R C -0.275 176.020 176.300 -0.008 0.000 1.138 153 R CA -0.473 55.633 56.100 0.008 0.000 0.936 153 R CB 1.602 31.918 30.300 0.026 0.000 1.182 153 R HN 0.461 nan 8.270 nan 0.000 0.459 154 T N -0.489 114.044 114.554 -0.035 0.000 2.906 154 T HA 0.084 4.433 4.350 -0.001 0.000 0.320 154 T C -1.559 173.113 174.700 -0.048 0.000 1.088 154 T CA -0.952 61.111 62.100 -0.062 0.000 1.120 154 T CB 0.722 69.514 68.868 -0.127 0.000 1.000 154 T HN 0.185 nan 8.240 nan 0.000 0.550 155 P HA -0.055 nan 4.420 nan 0.000 0.222 155 P C 1.248 178.537 177.300 -0.019 0.000 1.142 155 P CA 1.036 64.123 63.100 -0.021 0.000 0.788 155 P CB 0.039 31.726 31.700 -0.021 0.000 0.767 156 K N -0.809 119.543 120.400 -0.080 0.000 2.097 156 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 156 K C 1.970 178.626 176.600 0.093 0.000 1.050 156 K CA 1.105 57.334 56.287 -0.097 0.000 0.938 156 K CB -0.365 31.854 32.500 -0.468 0.000 0.718 156 K HN 0.219 nan 8.250 nan 0.000 0.442 157 I N 1.586 122.196 120.570 0.066 0.000 2.277 157 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 157 I C 1.570 177.763 176.117 0.127 0.000 1.094 157 I CA 0.785 62.196 61.300 0.185 0.000 1.393 157 I CB -0.464 37.616 38.000 0.134 0.000 1.078 157 I HN 0.144 nan 8.210 nan 0.000 0.417 158 N N 1.241 119.987 118.700 0.076 0.000 2.036 158 N HA -0.269 4.471 4.740 -0.001 0.000 0.195 158 N C 1.743 177.298 175.510 0.074 0.000 1.037 158 N CA 1.584 54.673 53.050 0.065 0.000 0.855 158 N CB -0.622 37.889 38.487 0.039 0.000 1.033 158 N HN 0.226 nan 8.380 nan 0.000 0.423 159 M N 0.384 120.027 119.600 0.072 0.000 2.279 159 M HA 0.040 4.520 4.480 -0.001 0.000 0.264 159 M C 1.693 178.045 176.300 0.086 0.000 1.062 159 M CA 1.101 56.444 55.300 0.071 0.000 1.099 159 M CB -0.284 32.355 32.600 0.065 0.000 1.394 159 M HN 0.206 nan 8.290 nan 0.000 0.426 160 L N -1.261 120.030 121.223 0.114 0.000 2.509 160 L HA 0.091 4.431 4.340 -0.001 0.000 0.222 160 L C 1.492 178.399 176.870 0.063 0.000 1.123 160 L CA 0.327 55.221 54.840 0.090 0.000 0.856 160 L CB 0.006 42.131 42.059 0.111 0.000 0.985 160 L HN 0.286 nan 8.230 nan 0.000 0.456 161 L N -1.224 120.056 121.223 0.094 0.000 2.529 161 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 161 L C 2.412 179.391 176.870 0.182 0.000 1.113 161 L CA 0.505 55.423 54.840 0.130 0.000 0.861 161 L CB -0.217 41.951 42.059 0.182 0.000 1.012 161 L HN 0.253 nan 8.230 nan 0.000 0.461 162 A N 0.447 123.339 122.820 0.120 0.000 1.929 162 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 162 A C 1.889 179.530 177.584 0.094 0.000 1.176 162 A CA 1.530 53.630 52.037 0.106 0.000 0.628 162 A CB -0.340 18.700 19.000 0.067 0.000 0.816 162 A HN 0.397 nan 8.150 nan 0.000 0.444 163 N N 0.025 118.762 118.700 0.062 0.000 2.188 163 N HA 0.018 4.758 4.740 -0.001 0.000 0.184 163 N C 0.474 175.994 175.510 0.017 0.000 1.018 163 N CA 0.605 53.674 53.050 0.032 0.000 0.858 163 N CB -0.432 38.062 38.487 0.012 0.000 0.989 163 N HN 0.458 nan 8.380 nan 0.000 0.426 164 L N 0.043 121.262 121.223 -0.005 0.000 2.375 164 L HA 0.281 4.621 4.340 -0.001 0.000 0.271 164 L C -0.441 176.409 176.870 -0.033 0.000 1.107 164 L CA -0.479 54.293 54.840 -0.114 0.000 0.806 164 L CB 0.302 42.202 42.059 -0.264 0.000 1.146 164 L HN 0.221 nan 8.230 nan 0.000 0.447 165 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 165 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 165 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 165 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758