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 2ns7_1_B DATA FIRST_RESID 3 DATA SEQUENCE RLDKSKVINS ALELLNEVGI EGLTTRKLAQ KLGVEQPTLY WHVKNKRALL DATA SEQUENCE DALAIEMLDR HHTHFSPLEG ESWQDFLRNN AKSFRNALLS HRDGAKVHLG DATA SEQUENCE TRPTEKQYET LENQLAFLTQ QGFSLENALY ALSAVGHFTL GSVLEDQEHQ DATA SEQUENCE VAKXXXXXXX XDSMPPLLRQ AIELFDHQGA EPAFLHGLES LIRGFEVQLT DATA SEQUENCE AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.306 176.300 0.009 0.000 0.893 3 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 3 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 4 L N 1.415 122.636 121.223 -0.004 0.000 2.129 4 L HA -0.244 4.099 4.340 0.005 0.000 0.212 4 L C 1.244 178.113 176.870 -0.002 0.000 1.087 4 L CA 1.573 56.419 54.840 0.009 0.000 0.757 4 L CB -0.319 41.725 42.059 -0.025 0.000 0.896 4 L HN 0.669 nan 8.230 nan 0.000 0.434 5 D N 0.442 120.838 120.400 -0.006 0.000 2.133 5 D HA -0.202 4.441 4.640 0.005 0.000 0.192 5 D C 1.867 178.174 176.300 0.012 0.000 1.001 5 D CA 1.404 55.402 54.000 -0.003 0.000 0.844 5 D CB -0.024 40.772 40.800 -0.006 0.000 0.944 5 D HN 0.289 nan 8.370 nan 0.000 0.447 6 K N -0.095 120.323 120.400 0.032 0.000 2.417 6 K HA 0.127 4.450 4.320 0.005 0.000 0.196 6 K C 0.452 177.089 176.600 0.062 0.000 1.023 6 K CA -0.087 56.229 56.287 0.048 0.000 1.122 6 K CB 0.601 33.140 32.500 0.065 0.000 0.850 6 K HN 0.109 nan 8.250 nan 0.000 0.521 7 S N 0.282 116.006 115.700 0.040 0.000 2.689 7 S HA 0.275 4.747 4.470 0.005 0.000 0.306 7 S C 0.408 174.985 174.600 -0.038 0.000 1.104 7 S CA -0.963 57.238 58.200 0.001 0.000 0.973 7 S CB 1.648 64.798 63.200 -0.083 0.000 1.121 7 S HN 0.185 nan 8.310 nan 0.000 0.523 8 K N 0.418 120.782 120.400 -0.060 0.000 2.417 8 K HA 0.274 4.596 4.320 0.005 0.000 0.196 8 K C 1.011 177.567 176.600 -0.074 0.000 1.023 8 K CA -0.037 56.221 56.287 -0.048 0.000 1.122 8 K CB -0.340 32.145 32.500 -0.026 0.000 0.850 8 K HN 0.306 nan 8.250 nan 0.000 0.521 9 V N 1.684 121.519 119.914 -0.131 0.000 2.332 9 V HA -0.269 3.854 4.120 0.005 0.000 0.248 9 V C 2.183 178.231 176.094 -0.077 0.000 1.055 9 V CA 1.501 63.720 62.300 -0.136 0.000 1.038 9 V CB -0.393 31.297 31.823 -0.222 0.000 0.651 9 V HN 0.390 nan 8.190 nan 0.000 0.450 10 I N 0.515 121.047 120.570 -0.064 0.000 2.233 10 I HA -0.123 4.050 4.170 0.005 0.000 0.243 10 I C 2.265 178.355 176.117 -0.044 0.000 1.093 10 I CA 1.395 62.664 61.300 -0.052 0.000 1.380 10 I CB -1.557 36.417 38.000 -0.043 0.000 1.067 10 I HN 0.369 nan 8.210 nan 0.000 0.413 11 N N 0.576 119.260 118.700 -0.027 0.000 2.166 11 N HA -0.151 4.591 4.740 0.005 0.000 0.186 11 N C 2.064 177.570 175.510 -0.007 0.000 1.019 11 N CA 1.456 54.502 53.050 -0.006 0.000 0.856 11 N CB -0.398 38.093 38.487 0.006 0.000 0.993 11 N HN 0.237 nan 8.380 nan 0.000 0.426 12 S N 0.093 115.782 115.700 -0.019 0.000 2.383 12 S HA 0.055 4.528 4.470 0.005 0.000 0.227 12 S C 1.905 176.494 174.600 -0.018 0.000 1.026 12 S CA 1.068 59.259 58.200 -0.016 0.000 0.981 12 S CB -0.160 63.026 63.200 -0.023 0.000 0.818 12 S HN 0.378 nan 8.310 nan 0.000 0.472 13 A N 1.417 124.218 122.820 -0.032 0.000 1.897 13 A HA 0.108 4.430 4.320 0.005 0.000 0.215 13 A C 2.030 179.585 177.584 -0.049 0.000 1.181 13 A CA 1.148 53.163 52.037 -0.036 0.000 0.620 13 A CB -0.826 18.147 19.000 -0.044 0.000 0.821 13 A HN 0.497 nan 8.150 nan 0.000 0.443 14 L N 0.351 121.528 121.223 -0.077 0.000 2.081 14 L HA -0.191 4.151 4.340 0.005 0.000 0.212 14 L C 2.383 179.256 176.870 0.004 0.000 1.080 14 L CA 1.940 56.704 54.840 -0.128 0.000 0.754 14 L CB -0.987 40.972 42.059 -0.166 0.000 0.893 14 L HN 0.492 nan 8.230 nan 0.000 0.433 15 E N -1.284 118.931 120.200 0.025 0.000 2.072 15 E HA -0.205 4.148 4.350 0.005 0.000 0.190 15 E C 2.122 178.739 176.600 0.028 0.000 0.982 15 E CA 0.746 57.173 56.400 0.045 0.000 0.803 15 E CB -0.156 29.563 29.700 0.032 0.000 0.755 15 E HN 0.244 nan 8.360 nan 0.000 0.453 16 L N 1.321 122.550 121.223 0.010 0.000 2.046 16 L HA -0.162 4.180 4.340 0.005 0.000 0.208 16 L C 2.265 179.139 176.870 0.006 0.000 1.077 16 L CA 1.187 56.030 54.840 0.005 0.000 0.747 16 L CB -0.564 41.494 42.059 -0.002 0.000 0.896 16 L HN 0.118 nan 8.230 nan 0.000 0.432 17 L N -0.001 121.223 121.223 0.002 0.000 2.013 17 L HA -0.257 4.086 4.340 0.005 0.000 0.212 17 L C 2.236 179.120 176.870 0.024 0.000 1.073 17 L CA 1.893 56.735 54.840 0.003 0.000 0.753 17 L CB -1.084 40.964 42.059 -0.019 0.000 0.890 17 L HN 0.371 nan 8.230 nan 0.000 0.432 18 N N -0.160 118.571 118.700 0.052 0.000 2.188 18 N HA -0.163 4.579 4.740 0.005 0.000 0.184 18 N C 1.737 177.259 175.510 0.020 0.000 1.018 18 N CA 1.554 54.633 53.050 0.049 0.000 0.858 18 N CB -0.109 38.421 38.487 0.072 0.000 0.989 18 N HN 0.587 nan 8.380 nan 0.000 0.426 19 E N -0.166 120.044 120.200 0.017 0.000 2.072 19 E HA -0.068 4.285 4.350 0.005 0.000 0.190 19 E C 1.613 178.214 176.600 0.002 0.000 0.982 19 E CA 1.239 57.643 56.400 0.008 0.000 0.803 19 E CB 0.270 29.974 29.700 0.008 0.000 0.755 19 E HN 0.328 nan 8.360 nan 0.000 0.453 20 V N -3.661 116.254 119.914 0.001 0.000 3.502 20 V HA 0.458 4.580 4.120 0.005 0.000 0.288 20 V C 0.658 176.748 176.094 -0.007 0.000 1.461 20 V CA 0.133 62.431 62.300 -0.003 0.000 1.029 20 V CB 0.115 31.937 31.823 -0.002 0.000 0.843 20 V HN 0.232 nan 8.190 nan 0.000 0.438 21 G N 0.715 109.512 108.800 -0.005 0.000 2.814 21 G HA2 -0.245 3.718 3.960 0.005 0.000 0.677 21 G HA3 -0.245 3.718 3.960 0.005 0.000 0.677 21 G C 0.305 175.199 174.900 -0.011 0.000 1.429 21 G CA 0.046 45.140 45.100 -0.010 0.000 0.868 21 G HN 0.716 nan 8.290 nan 0.000 0.553 22 I N 0.251 120.813 120.570 -0.014 0.000 2.530 22 I HA -0.127 4.046 4.170 0.005 0.000 0.257 22 I C 2.395 178.505 176.117 -0.012 0.000 1.179 22 I CA 2.117 63.409 61.300 -0.013 0.000 1.440 22 I CB -0.103 37.889 38.000 -0.015 0.000 1.087 22 I HN 0.645 nan 8.210 nan 0.000 0.440 23 E N 0.495 120.687 120.200 -0.013 0.000 2.028 23 E HA -0.118 4.235 4.350 0.005 0.000 0.190 23 E C 2.092 178.687 176.600 -0.008 0.000 0.984 23 E CA 1.417 57.810 56.400 -0.011 0.000 0.800 23 E CB -0.604 29.087 29.700 -0.015 0.000 0.758 23 E HN 0.589 nan 8.360 nan 0.000 0.448 24 G N 1.156 109.951 108.800 -0.007 0.000 2.712 24 G HA2 -0.054 3.908 3.960 0.005 0.000 0.212 24 G HA3 -0.054 3.908 3.960 0.005 0.000 0.212 24 G C 0.663 175.562 174.900 -0.002 0.000 1.142 24 G CA -0.288 44.809 45.100 -0.004 0.000 0.789 24 G HN 0.112 nan 8.290 nan 0.000 0.535 25 L N 3.371 124.592 121.223 -0.004 0.000 2.485 25 L HA 0.452 4.795 4.340 0.005 0.000 0.279 25 L C 0.330 177.200 176.870 0.001 0.000 1.124 25 L CA -0.166 54.673 54.840 -0.003 0.000 0.888 25 L CB 0.064 42.119 42.059 -0.007 0.000 1.217 25 L HN 0.074 nan 8.230 nan 0.000 0.464 26 T N -0.470 114.087 114.554 0.005 0.000 2.907 26 T HA 0.369 4.722 4.350 0.005 0.000 0.292 26 T C 1.205 175.916 174.700 0.017 0.000 1.043 26 T CA -0.066 62.041 62.100 0.011 0.000 1.003 26 T CB 1.311 70.186 68.868 0.012 0.000 1.084 26 T HN 0.609 nan 8.240 nan 0.000 0.483 27 T N -0.359 114.211 114.554 0.027 0.000 2.803 27 T HA -0.201 4.152 4.350 0.005 0.000 0.269 27 T C 1.813 176.537 174.700 0.040 0.000 1.052 27 T CA 1.068 63.192 62.100 0.040 0.000 1.136 27 T CB -0.404 68.500 68.868 0.060 0.000 0.864 27 T HN 0.691 nan 8.240 nan 0.000 0.467 28 R N 1.377 121.896 120.500 0.032 0.000 2.070 28 R HA -0.066 4.276 4.340 0.005 0.000 0.233 28 R C 2.538 178.851 176.300 0.022 0.000 1.137 28 R CA 1.593 57.709 56.100 0.027 0.000 0.945 28 R CB -0.166 30.146 30.300 0.020 0.000 0.845 28 R HN 0.425 nan 8.270 nan 0.000 0.430 29 K N 0.180 120.590 120.400 0.017 0.000 2.148 29 K HA -0.145 4.178 4.320 0.005 0.000 0.204 29 K C 2.017 178.625 176.600 0.012 0.000 1.050 29 K CA 0.954 57.248 56.287 0.012 0.000 0.942 29 K CB -0.180 32.325 32.500 0.008 0.000 0.724 29 K HN 0.100 nan 8.250 nan 0.000 0.446 30 L N 1.241 122.473 121.223 0.014 0.000 2.005 30 L HA -0.082 4.261 4.340 0.005 0.000 0.207 30 L C 2.209 179.089 176.870 0.018 0.000 1.072 30 L CA 1.856 56.703 54.840 0.011 0.000 0.744 30 L CB -0.924 41.141 42.059 0.011 0.000 0.895 30 L HN 0.115 nan 8.230 nan 0.000 0.433 31 A N -0.668 122.171 122.820 0.031 0.000 1.917 31 A HA -0.303 4.020 4.320 0.005 0.000 0.219 31 A C 2.111 179.712 177.584 0.029 0.000 1.182 31 A CA 2.183 54.244 52.037 0.040 0.000 0.633 31 A CB -0.685 18.347 19.000 0.053 0.000 0.819 31 A HN 0.739 nan 8.150 nan 0.000 0.448 32 Q N -0.694 119.119 119.800 0.022 0.000 2.079 32 Q HA -0.172 4.171 4.340 0.005 0.000 0.200 32 Q C 2.156 178.163 176.000 0.013 0.000 0.974 32 Q CA 1.449 57.261 55.803 0.016 0.000 0.840 32 Q CB -0.313 28.432 28.738 0.013 0.000 0.898 32 Q HN 0.751 nan 8.270 nan 0.000 0.430 33 K N 1.309 121.715 120.400 0.010 0.000 2.063 33 K HA -0.139 4.184 4.320 0.005 0.000 0.208 33 K C 1.945 178.548 176.600 0.006 0.000 1.048 33 K CA 1.021 57.312 56.287 0.007 0.000 0.928 33 K CB -0.043 32.459 32.500 0.004 0.000 0.713 33 K HN 0.154 nan 8.250 nan 0.000 0.442 34 L N -0.598 120.630 121.223 0.007 0.000 2.395 34 L HA 0.046 4.389 4.340 0.005 0.000 0.218 34 L C 1.182 178.059 176.870 0.013 0.000 1.130 34 L CA 0.651 55.495 54.840 0.005 0.000 0.826 34 L CB -0.024 42.037 42.059 0.003 0.000 0.941 34 L HN 0.599 nan 8.230 nan 0.000 0.451 35 G N 0.613 109.422 108.800 0.016 0.000 2.147 35 G HA2 -0.225 3.737 3.960 0.005 0.000 0.244 35 G HA3 -0.225 3.737 3.960 0.005 0.000 0.244 35 G C 0.108 175.021 174.900 0.022 0.000 1.005 35 G CA 0.242 45.352 45.100 0.016 0.000 0.713 35 G HN 0.307 nan 8.290 nan 0.000 0.515 36 V N -3.952 115.981 119.914 0.031 0.000 3.074 36 V HA 0.927 5.050 4.120 0.005 0.000 0.314 36 V C 0.102 176.222 176.094 0.044 0.000 1.117 36 V CA -1.356 60.968 62.300 0.041 0.000 1.014 36 V CB 1.959 33.821 31.823 0.065 0.000 1.057 36 V HN 0.254 nan 8.190 nan 0.000 0.438 37 E N 0.395 120.620 120.200 0.042 0.000 2.280 37 E HA 0.331 4.683 4.350 0.005 0.000 0.261 37 E C 0.635 177.275 176.600 0.065 0.000 1.088 37 E CA -0.494 55.930 56.400 0.040 0.000 0.915 37 E CB 1.284 30.998 29.700 0.023 0.000 1.141 37 E HN 0.747 nan 8.360 nan 0.000 0.433 38 Q N 0.164 120.000 119.800 0.059 0.000 2.079 38 Q HA -0.100 4.243 4.340 0.005 0.000 0.200 38 Q C -0.869 175.209 176.000 0.131 0.000 0.974 38 Q CA 1.286 57.141 55.803 0.087 0.000 0.840 38 Q CB -0.919 27.851 28.738 0.054 0.000 0.898 38 Q HN 0.374 nan 8.270 nan 0.000 0.430 39 P HA -0.154 nan 4.420 nan 0.000 0.216 39 P C 1.141 178.573 177.300 0.219 0.000 1.150 39 P CA 1.493 64.665 63.100 0.120 0.000 0.843 39 P CB -0.076 31.648 31.700 0.040 0.000 0.787 40 T N -0.383 114.266 114.554 0.159 0.000 2.777 40 T HA -0.110 4.243 4.350 0.005 0.000 0.266 40 T C 1.656 176.576 174.700 0.367 0.000 1.040 40 T CA 0.849 63.061 62.100 0.187 0.000 1.141 40 T CB -0.883 68.050 68.868 0.108 0.000 0.868 40 T HN 0.006 nan 8.240 nan 0.000 0.444 41 L N 0.577 121.991 121.223 0.318 0.000 2.083 41 L HA -0.035 4.308 4.340 0.005 0.000 0.209 41 L C 2.104 179.170 176.870 0.326 0.000 1.083 41 L CA 1.630 56.669 54.840 0.333 0.000 0.752 41 L CB -0.843 41.334 42.059 0.197 0.000 0.899 41 L HN 0.340 nan 8.230 nan 0.000 0.433 42 Y N -1.624 118.782 120.300 0.178 0.000 2.274 42 Y HA -0.294 4.259 4.550 0.005 0.000 0.290 42 Y C 2.205 178.201 175.900 0.159 0.000 1.145 42 Y CA 1.824 60.006 58.100 0.136 0.000 1.203 42 Y CB -0.622 37.900 38.460 0.103 0.000 0.984 42 Y HN 0.408 nan 8.280 nan 0.000 0.533 43 W N 0.644 121.952 121.300 0.012 0.000 2.392 43 W HA -0.207 4.456 4.660 0.005 0.000 0.279 43 W C 2.127 178.512 176.519 -0.223 0.000 1.225 43 W CA 2.354 59.615 57.345 -0.141 0.000 1.233 43 W CB -0.344 29.038 29.460 -0.130 0.000 1.122 43 W HN 0.174 nan 8.180 nan 0.000 0.561 44 H N -1.892 117.192 119.070 0.023 0.000 2.384 44 H HA 0.159 4.717 4.556 0.004 0.000 0.300 44 H C 0.053 175.270 175.328 -0.185 0.000 1.057 44 H CA 1.561 57.529 56.048 -0.133 0.000 1.370 44 H CB -0.058 29.724 29.762 0.034 0.000 1.417 44 H HN -0.132 nan 8.280 nan 0.000 0.527 45 V N 0.912 120.819 119.914 -0.012 0.000 2.817 45 V HA 0.113 4.236 4.120 0.005 0.000 0.303 45 V C -0.303 175.716 176.094 -0.126 0.000 1.151 45 V CA -0.542 61.708 62.300 -0.084 0.000 0.929 45 V CB 2.469 34.279 31.823 -0.022 0.000 1.030 45 V HN -0.012 nan 8.190 nan 0.000 0.427 46 K N 3.309 123.591 120.400 -0.196 0.000 2.116 46 K HA 0.208 4.531 4.320 0.005 0.000 0.203 46 K C 0.365 177.010 176.600 0.074 0.000 1.052 46 K CA 1.564 57.716 56.287 -0.224 0.000 0.952 46 K CB -0.084 32.283 32.500 -0.221 0.000 0.729 46 K HN 0.909 nan 8.250 nan 0.000 0.446 47 N N -2.694 116.031 118.700 0.040 0.000 3.116 47 N HA 0.097 4.840 4.740 0.005 0.000 0.244 47 N C -0.019 175.510 175.510 0.031 0.000 1.485 47 N CA -0.796 52.293 53.050 0.066 0.000 0.884 47 N CB 0.648 39.176 38.487 0.068 0.000 1.415 47 N HN -0.201 nan 8.380 nan 0.000 0.524 48 K N -0.682 119.736 120.400 0.031 0.000 2.113 48 K HA -0.119 4.204 4.320 0.005 0.000 0.208 48 K C 1.624 178.226 176.600 0.003 0.000 1.047 48 K CA 1.355 57.651 56.287 0.015 0.000 0.928 48 K CB -0.008 32.500 32.500 0.014 0.000 0.716 48 K HN 0.378 nan 8.250 nan 0.000 0.446 49 R N 0.642 121.144 120.500 0.003 0.000 2.073 49 R HA -0.009 4.334 4.340 0.005 0.000 0.234 49 R C 2.049 178.340 176.300 -0.015 0.000 1.134 49 R CA 1.748 57.844 56.100 -0.006 0.000 0.952 49 R CB -1.090 29.208 30.300 -0.004 0.000 0.850 49 R HN 0.343 nan 8.270 nan 0.000 0.433 50 A N 0.869 123.679 122.820 -0.017 0.000 1.978 50 A HA -0.162 4.160 4.320 0.005 0.000 0.220 50 A C 2.139 179.704 177.584 -0.032 0.000 1.170 50 A CA 1.450 53.468 52.037 -0.031 0.000 0.636 50 A CB -0.574 18.399 19.000 -0.044 0.000 0.810 50 A HN 0.324 nan 8.150 nan 0.000 0.448 51 L N -0.272 120.938 121.223 -0.022 0.000 2.027 51 L HA -0.065 4.278 4.340 0.005 0.000 0.206 51 L C 2.251 179.104 176.870 -0.027 0.000 1.074 51 L CA 1.680 56.506 54.840 -0.023 0.000 0.745 51 L CB -0.580 41.472 42.059 -0.012 0.000 0.898 51 L HN 0.388 nan 8.230 nan 0.000 0.433 52 L N -0.534 120.675 121.223 -0.023 0.000 2.042 52 L HA -0.235 4.108 4.340 0.005 0.000 0.210 52 L C 2.276 179.132 176.870 -0.025 0.000 1.076 52 L CA 1.432 56.258 54.840 -0.023 0.000 0.749 52 L CB -0.900 41.148 42.059 -0.018 0.000 0.893 52 L HN 0.293 nan 8.230 nan 0.000 0.432 53 D N 0.323 120.705 120.400 -0.030 0.000 2.106 53 D HA -0.216 4.426 4.640 0.005 0.000 0.191 53 D C 2.224 178.506 176.300 -0.031 0.000 0.997 53 D CA 1.732 55.710 54.000 -0.036 0.000 0.834 53 D CB -0.146 40.629 40.800 -0.041 0.000 0.956 53 D HN 0.315 nan 8.370 nan 0.000 0.448 54 A N 0.010 122.809 122.820 -0.035 0.000 1.908 54 A HA -0.162 4.161 4.320 0.005 0.000 0.218 54 A C 2.071 179.637 177.584 -0.029 0.000 1.181 54 A CA 1.102 53.118 52.037 -0.035 0.000 0.627 54 A CB -0.661 18.315 19.000 -0.041 0.000 0.818 54 A HN 0.161 nan 8.150 nan 0.000 0.445 55 L N -0.426 120.776 121.223 -0.035 0.000 2.017 55 L HA -0.105 4.238 4.340 0.005 0.000 0.208 55 L C 3.031 179.894 176.870 -0.012 0.000 1.073 55 L CA 1.903 56.714 54.840 -0.047 0.000 0.745 55 L CB -1.262 40.757 42.059 -0.067 0.000 0.894 55 L HN 0.400 nan 8.230 nan 0.000 0.432 56 A N -0.368 122.461 122.820 0.015 0.000 1.892 56 A HA -0.233 4.089 4.320 0.005 0.000 0.218 56 A C 2.327 179.971 177.584 0.100 0.000 1.188 56 A CA 2.203 54.287 52.037 0.079 0.000 0.631 56 A CB -0.847 18.195 19.000 0.071 0.000 0.822 56 A HN 0.411 nan 8.150 nan 0.000 0.447 57 I N -1.057 119.542 120.570 0.049 0.000 2.353 57 I HA -0.178 3.995 4.170 0.005 0.000 0.248 57 I C 2.486 178.629 176.117 0.044 0.000 1.119 57 I CA 1.524 62.848 61.300 0.040 0.000 1.417 57 I CB -0.230 37.766 38.000 -0.007 0.000 1.078 57 I HN 0.364 nan 8.210 nan 0.000 0.421 58 E N 1.254 121.471 120.200 0.029 0.000 2.106 58 E HA -0.202 4.151 4.350 0.005 0.000 0.192 58 E C 2.206 178.856 176.600 0.084 0.000 0.984 58 E CA 1.555 57.972 56.400 0.029 0.000 0.806 58 E CB -0.127 29.572 29.700 -0.001 0.000 0.750 58 E HN 0.323 nan 8.360 nan 0.000 0.458 59 M N -0.373 119.307 119.600 0.133 0.000 2.067 59 M HA -0.164 4.319 4.480 0.005 0.000 0.260 59 M C 2.223 178.693 176.300 0.284 0.000 1.069 59 M CA 1.440 56.907 55.300 0.278 0.000 1.117 59 M CB -0.365 32.363 32.600 0.214 0.000 1.334 59 M HN 0.159 nan 8.290 nan 0.000 0.407 60 L N -0.195 121.162 121.223 0.224 0.000 2.012 60 L HA -0.279 4.064 4.340 0.005 0.000 0.210 60 L C 2.036 179.031 176.870 0.207 0.000 1.073 60 L CA 1.212 56.211 54.840 0.265 0.000 0.748 60 L CB -1.011 41.193 42.059 0.242 0.000 0.891 60 L HN 0.292 nan 8.230 nan 0.000 0.431 61 D N -0.168 120.294 120.400 0.103 0.000 2.117 61 D HA -0.142 4.500 4.640 0.005 0.000 0.197 61 D C 2.409 178.717 176.300 0.013 0.000 0.987 61 D CA 1.182 55.210 54.000 0.046 0.000 0.829 61 D CB -0.087 40.716 40.800 0.005 0.000 0.961 61 D HN 0.251 nan 8.370 nan 0.000 0.460 62 R N -0.670 119.789 120.500 -0.070 0.000 2.093 62 R HA 0.028 4.370 4.340 0.005 0.000 0.224 62 R C 1.005 177.032 176.300 -0.455 0.000 1.101 62 R CA 0.857 56.750 56.100 -0.345 0.000 0.979 62 R CB 0.091 30.027 30.300 -0.607 0.000 0.877 62 R HN 0.409 nan 8.270 nan 0.000 0.441 63 H N -2.342 116.819 119.070 0.151 0.000 3.052 63 H HA 0.121 4.680 4.556 0.004 0.000 0.257 63 H C -0.446 175.025 175.328 0.239 0.000 1.193 63 H CA -0.173 55.965 56.048 0.150 0.000 1.072 63 H CB 0.488 30.309 29.762 0.099 0.000 1.685 63 H HN 0.070 nan 8.280 nan 0.000 0.630 64 H N 1.619 120.836 119.070 0.245 0.000 2.486 64 H HA 0.255 4.814 4.556 0.005 0.000 0.239 64 H C 0.699 176.223 175.328 0.326 0.000 1.480 64 H CA -0.584 55.638 56.048 0.291 0.000 1.324 64 H CB 0.272 30.228 29.762 0.324 0.000 1.486 64 H HN -0.025 nan 8.280 nan 0.000 0.544 65 T N 1.153 115.837 114.554 0.216 0.000 2.821 65 T HA -0.154 4.199 4.350 0.005 0.000 0.267 65 T C 0.651 175.160 174.700 -0.319 0.000 1.046 65 T CA 1.309 63.405 62.100 -0.007 0.000 1.139 65 T CB -0.201 68.696 68.868 0.048 0.000 0.871 65 T HN 0.636 nan 8.240 nan 0.000 0.454 66 H N 0.534 119.443 119.070 -0.268 0.000 2.421 66 H HA 0.320 4.878 4.556 0.003 0.000 0.241 66 H C 0.756 175.942 175.328 -0.236 0.000 1.428 66 H CA -0.741 55.138 56.048 -0.281 0.000 1.136 66 H CB -0.402 29.313 29.762 -0.078 0.000 1.612 66 H HN 0.405 nan 8.280 nan 0.000 0.537 67 F N -0.914 118.952 119.950 -0.139 0.000 2.335 67 F HA 0.199 4.729 4.527 0.006 0.000 0.296 67 F C 0.652 176.579 175.800 0.212 0.000 1.091 67 F CA -0.376 57.575 58.000 -0.081 0.000 1.399 67 F CB -0.045 38.794 39.000 -0.269 0.000 1.067 67 F HN 0.085 nan 8.300 nan 0.000 0.520 68 S N 0.982 116.755 115.700 0.122 0.000 2.607 68 S HA 0.585 5.058 4.470 0.005 0.000 0.303 68 S C -2.905 171.616 174.600 -0.131 0.000 1.086 68 S CA -1.879 56.337 58.200 0.027 0.000 0.995 68 S CB 1.634 64.823 63.200 -0.019 0.000 1.084 68 S HN -0.095 nan 8.310 nan 0.000 0.507 69 P HA 0.271 nan 4.420 nan 0.000 0.282 69 P C -0.793 176.298 177.300 -0.349 0.000 1.262 69 P CA -0.559 62.272 63.100 -0.449 0.000 0.773 69 P CB 0.307 31.153 31.700 -1.424 0.000 0.879 70 L N 2.932 124.059 121.223 -0.161 0.000 2.578 70 L HA 0.008 4.351 4.340 0.005 0.000 0.279 70 L C 1.227 178.021 176.870 -0.128 0.000 1.227 70 L CA 0.915 55.675 54.840 -0.133 0.000 0.900 70 L CB -1.224 40.819 42.059 -0.027 0.000 1.144 70 L HN 0.422 nan 8.230 nan 0.000 0.496 71 E N 1.351 121.485 120.200 -0.110 0.000 2.383 71 E HA 0.426 4.779 4.350 0.005 0.000 0.264 71 E C 1.105 177.705 176.600 -0.000 0.000 1.050 71 E CA 0.967 57.328 56.400 -0.066 0.000 0.896 71 E CB 0.657 30.328 29.700 -0.048 0.000 0.982 71 E HN 0.666 nan 8.360 nan 0.000 0.424 72 G N 3.071 111.901 108.800 0.050 0.000 2.304 72 G HA2 -0.355 3.608 3.960 0.005 0.000 0.252 72 G HA3 -0.355 3.608 3.960 0.005 0.000 0.252 72 G C 0.404 175.364 174.900 0.101 0.000 1.014 72 G CA 0.485 45.629 45.100 0.073 0.000 0.619 72 G HN 0.565 nan 8.290 nan 0.000 0.525 73 E N 1.767 122.028 120.200 0.103 0.000 2.360 73 E HA 0.468 4.821 4.350 0.005 0.000 0.269 73 E C 1.201 177.958 176.600 0.262 0.000 1.022 73 E CA 0.228 56.716 56.400 0.147 0.000 0.887 73 E CB 0.381 30.171 29.700 0.150 0.000 0.990 73 E HN 0.578 nan 8.360 nan 0.000 0.426 74 S N 4.725 120.540 115.700 0.192 0.000 2.584 74 S HA -0.024 4.449 4.470 0.005 0.000 0.270 74 S C 1.332 176.135 174.600 0.339 0.000 1.346 74 S CA -0.429 57.875 58.200 0.174 0.000 1.018 74 S CB 0.332 63.505 63.200 -0.045 0.000 0.899 74 S HN 0.841 nan 8.310 nan 0.000 0.542 75 W N 1.170 122.651 121.300 0.303 0.000 2.392 75 W HA -0.131 4.533 4.660 0.007 0.000 0.279 75 W C 1.093 177.817 176.519 0.342 0.000 1.225 75 W CA 0.914 58.461 57.345 0.336 0.000 1.233 75 W CB -1.015 28.443 29.460 -0.004 0.000 1.122 75 W HN 0.645 nan 8.180 nan 0.000 0.561 76 Q N 1.375 120.884 119.800 -0.485 0.000 2.046 76 Q HA -0.159 4.183 4.340 0.005 0.000 0.200 76 Q C 1.865 177.812 176.000 -0.088 0.000 0.975 76 Q CA 2.403 57.914 55.803 -0.485 0.000 0.836 76 Q CB -0.598 27.718 28.738 -0.703 0.000 0.896 76 Q HN 0.105 nan 8.270 nan 0.000 0.428 77 D N -0.218 120.158 120.400 -0.041 0.000 2.097 77 D HA -0.154 4.489 4.640 0.005 0.000 0.195 77 D C 1.514 177.837 176.300 0.039 0.000 0.989 77 D CA 0.745 54.746 54.000 0.001 0.000 0.827 77 D CB -0.347 40.468 40.800 0.024 0.000 0.966 77 D HN 0.150 nan 8.370 nan 0.000 0.456 78 F N 1.375 121.378 119.950 0.089 0.000 2.065 78 F HA -0.243 4.286 4.527 0.003 0.000 0.298 78 F C 1.960 177.817 175.800 0.094 0.000 1.112 78 F CA 1.111 59.179 58.000 0.114 0.000 1.212 78 F CB -0.502 38.672 39.000 0.291 0.000 0.975 78 F HN -0.107 nan 8.300 nan 0.000 0.476 79 L N 0.842 122.009 121.223 -0.093 0.000 2.012 79 L HA -0.189 4.154 4.340 0.005 0.000 0.210 79 L C 2.652 179.448 176.870 -0.123 0.000 1.073 79 L CA 1.753 56.512 54.840 -0.135 0.000 0.748 79 L CB -1.260 40.959 42.059 0.267 0.000 0.891 79 L HN 0.143 nan 8.230 nan 0.000 0.431 80 R N -0.704 119.752 120.500 -0.073 0.000 2.080 80 R HA -0.178 4.165 4.340 0.005 0.000 0.236 80 R C 1.970 178.218 176.300 -0.085 0.000 1.137 80 R CA 1.640 57.703 56.100 -0.061 0.000 0.943 80 R CB -0.437 29.823 30.300 -0.067 0.000 0.846 80 R HN 0.446 nan 8.270 nan 0.000 0.431 81 N N 0.383 118.941 118.700 -0.237 0.000 2.270 81 N HA -0.146 4.597 4.740 0.005 0.000 0.181 81 N C 1.378 176.746 175.510 -0.236 0.000 1.016 81 N CA 0.782 53.634 53.050 -0.330 0.000 0.870 81 N CB -0.544 37.472 38.487 -0.784 0.000 0.979 81 N HN 0.355 nan 8.380 nan 0.000 0.431 82 N N 1.076 119.581 118.700 -0.326 0.000 2.069 82 N HA -0.139 4.604 4.740 0.005 0.000 0.191 82 N C 1.575 177.181 175.510 0.159 0.000 1.031 82 N CA 1.405 54.393 53.050 -0.103 0.000 0.852 82 N CB 0.059 38.241 38.487 -0.508 0.000 1.018 82 N HN 0.146 nan 8.380 nan 0.000 0.423 83 A N 1.252 124.148 122.820 0.127 0.000 1.902 83 A HA -0.132 4.191 4.320 0.005 0.000 0.217 83 A C 2.166 179.970 177.584 0.367 0.000 1.181 83 A CA 1.324 53.554 52.037 0.321 0.000 0.623 83 A CB -0.402 18.811 19.000 0.355 0.000 0.818 83 A HN 0.358 nan 8.150 nan 0.000 0.443 84 K N -0.359 120.217 120.400 0.293 0.000 2.097 84 K HA -0.117 4.206 4.320 0.005 0.000 0.206 84 K C 2.457 179.139 176.600 0.137 0.000 1.049 84 K CA 1.438 57.861 56.287 0.227 0.000 0.933 84 K CB -0.214 32.393 32.500 0.179 0.000 0.717 84 K HN 0.480 nan 8.250 nan 0.000 0.442 85 S N 0.524 116.352 115.700 0.214 0.000 2.368 85 S HA -0.151 4.322 4.470 0.005 0.000 0.224 85 S C 1.815 176.586 174.600 0.285 0.000 1.029 85 S CA 0.788 59.173 58.200 0.309 0.000 0.988 85 S CB -0.313 63.153 63.200 0.443 0.000 0.838 85 S HN 0.328 nan 8.310 nan 0.000 0.462 86 F N 3.065 122.978 119.950 -0.061 0.000 2.102 86 F HA 0.039 4.568 4.527 0.004 0.000 0.298 86 F C 2.415 178.060 175.800 -0.258 0.000 1.105 86 F CA 1.881 59.614 58.000 -0.446 0.000 1.239 86 F CB -0.890 37.887 39.000 -0.371 0.000 0.991 86 F HN 0.208 nan 8.300 nan 0.000 0.474 87 R N 0.449 120.777 120.500 -0.288 0.000 2.083 87 R HA -0.207 4.136 4.340 0.005 0.000 0.237 87 R C 2.089 178.175 176.300 -0.357 0.000 1.137 87 R CA 1.955 57.763 56.100 -0.487 0.000 0.951 87 R CB -0.490 29.436 30.300 -0.622 0.000 0.851 87 R HN 0.294 nan 8.270 nan 0.000 0.434 88 N N 0.673 119.260 118.700 -0.189 0.000 2.104 88 N HA -0.189 4.554 4.740 0.005 0.000 0.190 88 N C 1.689 177.120 175.510 -0.133 0.000 1.024 88 N CA 1.591 54.565 53.050 -0.125 0.000 0.853 88 N CB -0.451 38.029 38.487 -0.013 0.000 1.008 88 N HN 0.366 nan 8.380 nan 0.000 0.424 89 A N 1.533 124.312 122.820 -0.068 0.000 1.908 89 A HA -0.081 4.242 4.320 0.005 0.000 0.218 89 A C 2.414 179.912 177.584 -0.143 0.000 1.181 89 A CA 1.038 53.066 52.037 -0.015 0.000 0.627 89 A CB -0.759 18.293 19.000 0.087 0.000 0.818 89 A HN 0.221 nan 8.150 nan 0.000 0.445 90 L N -0.917 120.115 121.223 -0.318 0.000 2.141 90 L HA -0.080 4.262 4.340 0.005 0.000 0.209 90 L C 2.145 178.873 176.870 -0.237 0.000 1.094 90 L CA 0.739 55.379 54.840 -0.334 0.000 0.763 90 L CB -0.405 41.312 42.059 -0.570 0.000 0.908 90 L HN 0.337 nan 8.230 nan 0.000 0.437 91 L N -0.470 120.600 121.223 -0.255 0.000 2.554 91 L HA -0.037 4.306 4.340 0.005 0.000 0.226 91 L C 2.642 179.376 176.870 -0.226 0.000 1.137 91 L CA 0.487 55.196 54.840 -0.217 0.000 0.863 91 L CB -0.347 41.580 42.059 -0.221 0.000 0.985 91 L HN 0.324 nan 8.230 nan 0.000 0.451 92 S N -1.739 113.795 115.700 -0.278 0.000 2.419 92 S HA -0.077 4.396 4.470 0.005 0.000 0.233 92 S C 0.841 175.130 174.600 -0.518 0.000 1.016 92 S CA 0.566 58.482 58.200 -0.473 0.000 0.974 92 S CB -0.225 62.465 63.200 -0.852 0.000 0.786 92 S HN 0.412 nan 8.310 nan 0.000 0.492 93 H N 0.047 119.021 119.070 -0.160 0.000 2.894 93 H HA 0.422 4.981 4.556 0.004 0.000 0.368 93 H C -0.517 174.758 175.328 -0.088 0.000 1.181 93 H CA -1.004 54.986 56.048 -0.096 0.000 1.146 93 H CB 1.236 30.965 29.762 -0.055 0.000 1.839 93 H HN 0.071 nan 8.280 nan 0.000 0.557 94 R N 1.378 121.916 120.500 0.063 0.000 2.502 94 R HA -0.102 4.241 4.340 0.005 0.000 0.292 94 R C -0.627 175.676 176.300 0.005 0.000 0.998 94 R CA 0.612 56.717 56.100 0.008 0.000 1.056 94 R CB -0.100 30.204 30.300 0.007 0.000 0.939 94 R HN 0.730 nan 8.270 nan 0.000 0.411 95 D N 2.317 122.700 120.400 -0.029 0.000 2.870 95 D HA -0.164 4.478 4.640 0.005 0.000 0.228 95 D C 0.993 177.278 176.300 -0.025 0.000 1.147 95 D CA 1.231 55.209 54.000 -0.035 0.000 0.757 95 D CB -1.346 39.438 40.800 -0.028 0.000 1.091 95 D HN 0.884 nan 8.370 nan 0.000 0.429 96 G N 0.296 109.078 108.800 -0.030 0.000 2.442 96 G HA2 -0.073 3.890 3.960 0.005 0.000 0.219 96 G HA3 -0.073 3.890 3.960 0.005 0.000 0.219 96 G C 1.692 176.573 174.900 -0.032 0.000 1.141 96 G CA 1.550 46.636 45.100 -0.023 0.000 0.763 96 G HN 0.584 nan 8.290 nan 0.000 0.554 97 A N 0.730 123.505 122.820 -0.075 0.000 1.897 97 A HA 0.101 4.424 4.320 0.005 0.000 0.215 97 A C 2.277 179.879 177.584 0.029 0.000 1.181 97 A CA 1.725 53.725 52.037 -0.062 0.000 0.620 97 A CB -0.298 18.627 19.000 -0.126 0.000 0.821 97 A HN 0.339 nan 8.150 nan 0.000 0.443 98 K N -0.267 120.133 120.400 -0.000 0.000 2.152 98 K HA -0.092 4.230 4.320 0.005 0.000 0.206 98 K C 1.825 178.440 176.600 0.026 0.000 1.048 98 K CA 1.409 57.702 56.287 0.010 0.000 0.933 98 K CB -0.324 32.168 32.500 -0.015 0.000 0.721 98 K HN 0.322 nan 8.250 nan 0.000 0.447 99 V N 0.413 120.346 119.914 0.031 0.000 2.307 99 V HA -0.243 3.879 4.120 0.005 0.000 0.245 99 V C 2.173 178.304 176.094 0.061 0.000 1.045 99 V CA 2.004 64.323 62.300 0.031 0.000 1.024 99 V CB -0.549 31.285 31.823 0.019 0.000 0.651 99 V HN 0.367 nan 8.190 nan 0.000 0.449 100 H N -0.022 119.057 119.070 0.015 0.000 2.289 100 H HA -0.087 4.472 4.556 0.005 0.000 0.296 100 H C 1.083 176.448 175.328 0.062 0.000 1.091 100 H CA 1.115 57.197 56.048 0.056 0.000 1.274 100 H CB -0.347 29.471 29.762 0.093 0.000 1.364 100 H HN 0.253 nan 8.280 nan 0.000 0.490 101 L N 0.704 121.972 121.223 0.075 0.000 2.678 101 L HA -0.133 4.210 4.340 0.005 0.000 0.285 101 L C 1.390 178.229 176.870 -0.053 0.000 1.233 101 L CA 1.052 55.903 54.840 0.018 0.000 0.920 101 L CB 0.023 42.111 42.059 0.047 0.000 1.176 101 L HN 0.920 nan 8.230 nan 0.000 0.495 102 G N 2.226 110.986 108.800 -0.067 0.000 2.159 102 G HA2 -0.258 3.704 3.960 0.005 0.000 0.256 102 G HA3 -0.258 3.704 3.960 0.005 0.000 0.256 102 G C 0.364 175.214 174.900 -0.083 0.000 0.977 102 G CA 0.290 45.358 45.100 -0.054 0.000 0.652 102 G HN 0.585 nan 8.290 nan 0.000 0.531 103 T N 0.967 115.423 114.554 -0.164 0.000 2.884 103 T HA 0.492 4.845 4.350 0.005 0.000 0.298 103 T C 0.770 175.401 174.700 -0.114 0.000 0.998 103 T CA -0.113 61.895 62.100 -0.154 0.000 1.124 103 T CB 0.710 69.446 68.868 -0.220 0.000 0.931 103 T HN 0.413 nan 8.240 nan 0.000 0.531 104 R N 3.723 124.178 120.500 -0.075 0.000 2.234 104 R HA 0.341 4.684 4.340 0.005 0.000 0.324 104 R C -2.378 173.862 176.300 -0.099 0.000 1.054 104 R CA -1.483 54.588 56.100 -0.048 0.000 0.912 104 R CB 0.026 30.314 30.300 -0.020 0.000 1.030 104 R HN 0.381 nan 8.270 nan 0.000 0.455 105 P HA -0.007 nan 4.420 nan 0.000 0.269 105 P C -0.275 176.745 177.300 -0.467 0.000 1.209 105 P CA -0.144 62.740 63.100 -0.360 0.000 0.776 105 P CB 0.689 32.050 31.700 -0.565 0.000 0.876 106 T N -1.681 112.616 114.554 -0.429 0.000 2.849 106 T HA 0.228 4.580 4.350 0.005 0.000 0.276 106 T C 1.121 175.611 174.700 -0.350 0.000 0.971 106 T CA -0.602 61.326 62.100 -0.286 0.000 0.949 106 T CB 0.664 69.426 68.868 -0.177 0.000 1.093 106 T HN 0.340 nan 8.240 nan 0.000 0.545 107 E N 0.069 120.208 120.200 -0.101 0.000 2.153 107 E HA -0.135 4.217 4.350 0.005 0.000 0.194 107 E C 1.895 178.479 176.600 -0.026 0.000 0.988 107 E CA 0.985 57.405 56.400 0.033 0.000 0.811 107 E CB -0.008 29.719 29.700 0.045 0.000 0.746 107 E HN 0.506 nan 8.360 nan 0.000 0.466 108 K N 0.380 120.715 120.400 -0.110 0.000 2.076 108 K HA -0.081 4.242 4.320 0.005 0.000 0.204 108 K C 2.033 178.535 176.600 -0.165 0.000 1.051 108 K CA 0.842 57.054 56.287 -0.125 0.000 0.949 108 K CB -0.033 32.374 32.500 -0.154 0.000 0.726 108 K HN 0.045 nan 8.250 nan 0.000 0.443 109 Q N -0.480 119.173 119.800 -0.246 0.000 2.226 109 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 109 Q C 1.578 177.463 176.000 -0.192 0.000 0.975 109 Q CA 1.521 57.169 55.803 -0.260 0.000 0.866 109 Q CB -0.157 28.385 28.738 -0.327 0.000 0.915 109 Q HN 0.491 nan 8.270 nan 0.000 0.440 110 Y N 0.449 120.730 120.300 -0.031 0.000 2.243 110 Y HA -0.136 4.416 4.550 0.004 0.000 0.293 110 Y C 2.199 178.086 175.900 -0.023 0.000 1.124 110 Y CA 0.489 58.576 58.100 -0.021 0.000 1.159 110 Y CB 0.127 38.575 38.460 -0.020 0.000 1.008 110 Y HN 0.110 nan 8.280 nan 0.000 0.527 111 E N -0.048 120.217 120.200 0.107 0.000 2.049 111 E HA -0.211 4.141 4.350 0.005 0.000 0.198 111 E C 2.122 178.738 176.600 0.027 0.000 1.007 111 E CA 2.109 58.537 56.400 0.046 0.000 0.809 111 E CB -0.249 29.455 29.700 0.008 0.000 0.749 111 E HN 0.297 nan 8.360 nan 0.000 0.450 112 T N 0.853 115.403 114.554 -0.006 0.000 2.788 112 T HA -0.116 4.237 4.350 0.005 0.000 0.268 112 T C 1.790 176.526 174.700 0.061 0.000 1.044 112 T CA 0.737 62.844 62.100 0.012 0.000 1.139 112 T CB -0.116 68.707 68.868 -0.074 0.000 0.867 112 T HN 0.058 nan 8.240 nan 0.000 0.454 113 L N 0.547 121.810 121.223 0.067 0.000 2.313 113 L HA 0.064 4.406 4.340 0.005 0.000 0.214 113 L C 2.410 179.321 176.870 0.069 0.000 1.119 113 L CA 1.092 55.984 54.840 0.087 0.000 0.809 113 L CB -0.093 42.031 42.059 0.109 0.000 0.933 113 L HN 0.152 nan 8.230 nan 0.000 0.449 114 E N 0.104 120.341 120.200 0.063 0.000 2.047 114 E HA -0.282 4.071 4.350 0.005 0.000 0.191 114 E C 1.922 178.534 176.600 0.020 0.000 0.987 114 E CA 1.765 58.185 56.400 0.034 0.000 0.799 114 E CB -0.204 29.515 29.700 0.031 0.000 0.752 114 E HN 0.462 nan 8.360 nan 0.000 0.449 115 N N -0.305 118.407 118.700 0.021 0.000 2.094 115 N HA -0.230 4.513 4.740 0.005 0.000 0.191 115 N C 1.814 177.318 175.510 -0.010 0.000 1.023 115 N CA 1.918 54.969 53.050 0.002 0.000 0.857 115 N CB -0.026 38.459 38.487 -0.002 0.000 1.013 115 N HN 0.266 nan 8.380 nan 0.000 0.426 116 Q N -0.438 119.367 119.800 0.010 0.000 2.119 116 Q HA -0.055 4.287 4.340 0.005 0.000 0.201 116 Q C 2.122 178.131 176.000 0.015 0.000 0.972 116 Q CA 1.075 56.886 55.803 0.012 0.000 0.847 116 Q CB -0.059 28.765 28.738 0.143 0.000 0.903 116 Q HN 0.447 nan 8.270 nan 0.000 0.433 117 L N 0.119 121.342 121.223 0.001 0.000 2.093 117 L HA -0.137 4.206 4.340 0.005 0.000 0.208 117 L C 2.486 179.327 176.870 -0.049 0.000 1.085 117 L CA 0.851 55.665 54.840 -0.044 0.000 0.755 117 L CB -0.517 41.522 42.059 -0.034 0.000 0.904 117 L HN 0.197 nan 8.230 nan 0.000 0.435 118 A N -0.209 122.605 122.820 -0.010 0.000 1.933 118 A HA -0.258 4.065 4.320 0.005 0.000 0.218 118 A C 2.161 179.759 177.584 0.023 0.000 1.175 118 A CA 1.464 53.502 52.037 0.001 0.000 0.628 118 A CB -0.743 18.267 19.000 0.016 0.000 0.814 118 A HN 0.388 nan 8.150 nan 0.000 0.444 119 F N 0.650 120.516 119.950 -0.140 0.000 2.075 119 F HA -0.095 4.433 4.527 0.002 0.000 0.297 119 F C 1.914 177.627 175.800 -0.145 0.000 1.113 119 F CA 1.575 59.481 58.000 -0.156 0.000 1.218 119 F CB -0.441 38.397 39.000 -0.270 0.000 0.984 119 F HN 0.130 nan 8.300 nan 0.000 0.472 120 L N -0.172 120.827 121.223 -0.374 0.000 2.093 120 L HA -0.183 4.160 4.340 0.005 0.000 0.208 120 L C 2.532 179.193 176.870 -0.347 0.000 1.085 120 L CA 1.731 56.201 54.840 -0.616 0.000 0.755 120 L CB -1.345 40.214 42.059 -0.834 0.000 0.904 120 L HN 0.308 nan 8.230 nan 0.000 0.435 121 T N -3.369 111.066 114.554 -0.199 0.000 2.833 121 T HA -0.237 4.116 4.350 0.005 0.000 0.269 121 T C 1.736 176.387 174.700 -0.082 0.000 1.054 121 T CA 1.005 63.050 62.100 -0.091 0.000 1.135 121 T CB -0.294 68.531 68.868 -0.071 0.000 0.869 121 T HN 0.337 nan 8.240 nan 0.000 0.466 122 Q N 0.476 120.209 119.800 -0.113 0.000 2.291 122 Q HA -0.043 4.300 4.340 0.005 0.000 0.206 122 Q C 2.052 177.992 176.000 -0.099 0.000 0.976 122 Q CA 0.971 56.721 55.803 -0.088 0.000 0.875 122 Q CB -0.055 28.646 28.738 -0.062 0.000 0.927 122 Q HN 0.531 nan 8.270 nan 0.000 0.450 123 Q N -1.307 118.402 119.800 -0.152 0.000 2.360 123 Q HA 0.142 4.485 4.340 0.005 0.000 0.202 123 Q C 0.999 176.984 176.000 -0.026 0.000 0.915 123 Q CA 0.818 56.577 55.803 -0.074 0.000 0.943 123 Q CB 1.102 29.768 28.738 -0.121 0.000 1.064 123 Q HN 0.476 nan 8.270 nan 0.000 0.511 124 G N 0.433 109.216 108.800 -0.030 0.000 2.176 124 G HA2 -0.240 3.723 3.960 0.005 0.000 0.232 124 G HA3 -0.240 3.723 3.960 0.005 0.000 0.232 124 G C -0.222 174.609 174.900 -0.114 0.000 0.986 124 G CA -0.544 44.514 45.100 -0.069 0.000 0.643 124 G HN 0.243 nan 8.290 nan 0.000 0.522 125 F N 3.028 122.808 119.950 -0.284 0.000 2.538 125 F HA 0.450 4.978 4.527 0.003 0.000 0.371 125 F C 1.653 177.326 175.800 -0.211 0.000 1.087 125 F CA 0.280 58.109 58.000 -0.286 0.000 1.250 125 F CB 0.806 39.586 39.000 -0.367 0.000 1.110 125 F HN 0.315 nan 8.300 nan 0.000 0.570 126 S N 4.427 120.104 115.700 -0.038 0.000 2.589 126 S HA 0.061 4.533 4.470 0.005 0.000 0.265 126 S C 1.241 175.799 174.600 -0.069 0.000 1.342 126 S CA -0.915 57.248 58.200 -0.062 0.000 1.005 126 S CB 0.697 63.844 63.200 -0.088 0.000 0.909 126 S HN 0.768 nan 8.310 nan 0.000 0.555 127 L N 0.608 121.776 121.223 -0.093 0.000 2.046 127 L HA -0.134 4.209 4.340 0.005 0.000 0.208 127 L C 2.638 179.396 176.870 -0.187 0.000 1.077 127 L CA 2.551 57.322 54.840 -0.114 0.000 0.747 127 L CB -1.179 40.823 42.059 -0.094 0.000 0.896 127 L HN 1.096 nan 8.230 nan 0.000 0.432 128 E N 0.210 120.261 120.200 -0.248 0.000 2.068 128 E HA -0.306 4.046 4.350 0.005 0.000 0.207 128 E C 1.773 177.967 176.600 -0.677 0.000 1.032 128 E CA 2.263 58.362 56.400 -0.501 0.000 0.839 128 E CB 0.010 29.463 29.700 -0.412 0.000 0.758 128 E HN 0.498 nan 8.360 nan 0.000 0.457 129 N N 0.038 118.540 118.700 -0.330 0.000 2.244 129 N HA -0.100 4.643 4.740 0.005 0.000 0.183 129 N C 1.541 177.045 175.510 -0.009 0.000 1.016 129 N CA 1.173 54.155 53.050 -0.114 0.000 0.866 129 N CB -0.487 37.988 38.487 -0.020 0.000 0.980 129 N HN 0.307 nan 8.380 nan 0.000 0.430 130 A N 1.880 124.663 122.820 -0.062 0.000 1.902 130 A HA -0.081 4.241 4.320 0.005 0.000 0.217 130 A C 2.177 179.638 177.584 -0.206 0.000 1.181 130 A CA 0.836 52.718 52.037 -0.259 0.000 0.623 130 A CB -0.721 18.122 19.000 -0.262 0.000 0.818 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 L N -1.381 119.739 121.223 -0.172 0.000 1.994 131 L HA -0.182 4.161 4.340 0.005 0.000 0.208 131 L C 2.518 179.403 176.870 0.026 0.000 1.071 131 L CA 2.210 56.992 54.840 -0.096 0.000 0.745 131 L CB -0.833 41.143 42.059 -0.138 0.000 0.892 131 L HN 0.493 nan 8.230 nan 0.000 0.431 132 Y N 0.452 120.724 120.300 -0.046 0.000 2.165 132 Y HA -0.183 4.370 4.550 0.004 0.000 0.286 132 Y C 2.814 178.672 175.900 -0.070 0.000 1.155 132 Y CA 0.783 58.869 58.100 -0.023 0.000 1.164 132 Y CB -1.501 36.965 38.460 0.011 0.000 0.978 132 Y HN 0.289 nan 8.280 nan 0.000 0.513 133 A N 0.248 123.025 122.820 -0.073 0.000 1.865 133 A HA -0.162 4.161 4.320 0.005 0.000 0.217 133 A C 2.407 179.928 177.584 -0.105 0.000 1.191 133 A CA 1.774 53.548 52.037 -0.437 0.000 0.623 133 A CB -1.170 17.318 19.000 -0.854 0.000 0.826 133 A HN 0.437 nan 8.150 nan 0.000 0.444 134 L N 0.427 121.605 121.223 -0.075 0.000 2.056 134 L HA -0.180 4.163 4.340 0.005 0.000 0.207 134 L C 3.040 179.909 176.870 -0.002 0.000 1.078 134 L CA 1.598 56.443 54.840 0.009 0.000 0.749 134 L CB -0.562 41.505 42.059 0.014 0.000 0.901 134 L HN 0.620 nan 8.230 nan 0.000 0.433 135 S N 0.119 115.793 115.700 -0.045 0.000 2.383 135 S HA -0.129 4.344 4.470 0.005 0.000 0.227 135 S C 2.190 176.611 174.600 -0.299 0.000 1.026 135 S CA 0.759 58.809 58.200 -0.250 0.000 0.981 135 S CB -0.459 62.606 63.200 -0.225 0.000 0.818 135 S HN 0.335 nan 8.310 nan 0.000 0.472 136 A N 1.685 124.525 122.820 0.033 0.000 1.902 136 A HA 0.065 4.388 4.320 0.005 0.000 0.217 136 A C 2.430 180.194 177.584 0.301 0.000 1.181 136 A CA 1.660 53.827 52.037 0.217 0.000 0.623 136 A CB -1.195 18.015 19.000 0.350 0.000 0.818 136 A HN 0.452 nan 8.150 nan 0.000 0.443 137 V N -0.052 120.051 119.914 0.316 0.000 2.343 137 V HA -0.197 3.926 4.120 0.005 0.000 0.247 137 V C 2.771 179.079 176.094 0.357 0.000 1.051 137 V CA 2.011 64.522 62.300 0.353 0.000 1.036 137 V CB -1.433 30.575 31.823 0.307 0.000 0.654 137 V HN 0.618 nan 8.190 nan 0.000 0.451 138 G N -1.289 107.635 108.800 0.207 0.000 2.404 138 G HA2 -0.218 3.745 3.960 0.005 0.000 0.215 138 G HA3 -0.218 3.745 3.960 0.005 0.000 0.215 138 G C 1.331 176.442 174.900 0.351 0.000 1.174 138 G CA 0.906 46.130 45.100 0.206 0.000 0.780 138 G HN 0.626 nan 8.290 nan 0.000 0.537 139 H N -1.094 118.137 119.070 0.268 0.000 2.321 139 H HA -0.074 4.485 4.556 0.005 0.000 0.300 139 H C 2.245 177.720 175.328 0.245 0.000 1.087 139 H CA 1.153 57.342 56.048 0.236 0.000 1.319 139 H CB -0.140 29.745 29.762 0.205 0.000 1.379 139 H HN 0.349 nan 8.280 nan 0.000 0.501 140 F N 1.885 122.019 119.950 0.305 0.000 2.069 140 F HA -0.254 4.275 4.527 0.005 0.000 0.298 140 F C 2.268 178.228 175.800 0.266 0.000 1.113 140 F CA 1.897 60.040 58.000 0.238 0.000 1.214 140 F CB -0.795 38.317 39.000 0.187 0.000 0.978 140 F HN -0.051 nan 8.300 nan 0.000 0.474 141 T N 1.680 116.279 114.554 0.075 0.000 2.708 141 T HA -0.214 4.139 4.350 0.005 0.000 0.266 141 T C 1.893 176.528 174.700 -0.109 0.000 1.037 141 T CA 1.612 63.729 62.100 0.029 0.000 1.146 141 T CB -0.793 68.287 68.868 0.353 0.000 0.865 141 T HN 0.281 nan 8.240 nan 0.000 0.435 142 L N 1.499 122.760 121.223 0.063 0.000 2.013 142 L HA -0.005 4.338 4.340 0.005 0.000 0.212 142 L C 2.628 179.464 176.870 -0.056 0.000 1.073 142 L CA 2.213 57.053 54.840 -0.001 0.000 0.753 142 L CB -1.241 40.941 42.059 0.205 0.000 0.890 142 L HN 0.319 nan 8.230 nan 0.000 0.432 143 G N -1.813 106.976 108.800 -0.017 0.000 2.446 143 G HA2 -0.289 3.673 3.960 0.005 0.000 0.217 143 G HA3 -0.289 3.673 3.960 0.005 0.000 0.217 143 G C 1.606 176.443 174.900 -0.105 0.000 1.168 143 G CA 1.002 46.080 45.100 -0.036 0.000 0.771 143 G HN 0.490 nan 8.290 nan 0.000 0.551 144 S N -0.119 115.447 115.700 -0.223 0.000 2.356 144 S HA -0.121 4.352 4.470 0.005 0.000 0.223 144 S C 2.522 177.015 174.600 -0.177 0.000 1.032 144 S CA 1.318 59.389 58.200 -0.215 0.000 1.005 144 S CB -0.315 62.700 63.200 -0.309 0.000 0.867 144 S HN 0.195 nan 8.310 nan 0.000 0.449 145 V N 2.151 121.923 119.914 -0.237 0.000 2.427 145 V HA -0.118 4.005 4.120 0.005 0.000 0.248 145 V C 2.149 178.143 176.094 -0.167 0.000 1.051 145 V CA 1.297 63.454 62.300 -0.240 0.000 1.048 145 V CB -0.824 30.799 31.823 -0.334 0.000 0.666 145 V HN 0.389 nan 8.190 nan 0.000 0.456 146 L N -0.403 120.740 121.223 -0.135 0.000 2.012 146 L HA -0.217 4.125 4.340 0.005 0.000 0.210 146 L C 2.684 179.492 176.870 -0.103 0.000 1.073 146 L CA 1.615 56.394 54.840 -0.102 0.000 0.748 146 L CB -0.617 41.402 42.059 -0.067 0.000 0.891 146 L HN 0.287 nan 8.230 nan 0.000 0.431 147 E N 0.085 120.248 120.200 -0.063 0.000 2.038 147 E HA -0.248 4.105 4.350 0.005 0.000 0.195 147 E C 1.765 178.395 176.600 0.049 0.000 1.000 147 E CA 1.425 57.834 56.400 0.015 0.000 0.803 147 E CB -0.375 29.357 29.700 0.053 0.000 0.750 147 E HN 0.340 nan 8.360 nan 0.000 0.448 148 D N 0.230 120.621 120.400 -0.014 0.000 2.126 148 D HA -0.207 4.436 4.640 0.005 0.000 0.190 148 D C 1.737 178.002 176.300 -0.058 0.000 1.001 148 D CA 1.508 55.491 54.000 -0.028 0.000 0.841 148 D CB -0.118 40.631 40.800 -0.085 0.000 0.949 148 D HN 0.210 nan 8.370 nan 0.000 0.446 149 Q N -0.649 119.086 119.800 -0.107 0.000 2.364 149 Q HA -0.099 4.244 4.340 0.005 0.000 0.207 149 Q C 1.822 177.731 176.000 -0.152 0.000 0.970 149 Q CA 0.799 56.532 55.803 -0.117 0.000 0.888 149 Q CB 0.065 28.733 28.738 -0.116 0.000 0.951 149 Q HN 0.377 nan 8.270 nan 0.000 0.469 150 E N -0.585 119.465 120.200 -0.251 0.000 2.299 150 E HA -0.093 4.260 4.350 0.005 0.000 0.193 150 E C 0.692 177.015 176.600 -0.463 0.000 0.998 150 E CA 0.673 56.844 56.400 -0.382 0.000 0.851 150 E CB 0.314 29.712 29.700 -0.505 0.000 0.795 150 E HN 0.472 nan 8.360 nan 0.000 0.492 151 H N -1.173 117.851 119.070 -0.078 0.000 2.586 151 H HA 0.199 4.758 4.556 0.004 0.000 0.273 151 H C 1.243 176.530 175.328 -0.069 0.000 0.997 151 H CA -0.018 55.983 56.048 -0.078 0.000 1.177 151 H CB 0.439 30.137 29.762 -0.106 0.000 1.471 151 H HN 0.090 nan 8.280 nan 0.000 0.538 152 Q N 0.420 120.222 119.800 0.003 0.000 2.291 152 Q HA -0.099 4.244 4.340 0.005 0.000 0.206 152 Q C 1.743 177.732 176.000 -0.019 0.000 0.976 152 Q CA 1.302 57.096 55.803 -0.015 0.000 0.875 152 Q CB 0.258 28.972 28.738 -0.040 0.000 0.927 152 Q HN 0.366 nan 8.270 nan 0.000 0.450 153 V N 0.122 120.016 119.914 -0.033 0.000 2.346 153 V HA -0.158 3.965 4.120 0.005 0.000 0.244 153 V C 2.076 178.162 176.094 -0.012 0.000 1.037 153 V CA 1.682 63.962 62.300 -0.033 0.000 1.029 153 V CB -0.833 30.956 31.823 -0.057 0.000 0.663 153 V HN 0.347 nan 8.190 nan 0.000 0.454 154 A N 0.705 123.531 122.820 0.009 0.000 1.835 154 A HA 0.014 4.337 4.320 0.005 0.000 0.213 154 A C 1.313 178.908 177.584 0.020 0.000 1.210 154 A CA 1.308 53.360 52.037 0.026 0.000 0.605 154 A CB -0.394 18.647 19.000 0.070 0.000 0.860 154 A HN 0.664 nan 8.150 nan 0.000 0.447 165 S N 1.270 116.971 115.700 0.002 0.000 2.593 165 S HA 0.171 4.644 4.470 0.005 0.000 0.217 165 S C 0.996 175.597 174.600 0.002 0.000 0.966 165 S CA -0.167 58.034 58.200 0.002 0.000 0.914 165 S CB -0.088 63.113 63.200 0.001 0.000 0.776 165 S HN 0.396 nan 8.310 nan 0.000 0.523 166 M N 2.886 122.488 119.600 0.002 0.000 2.238 166 M HA 0.249 4.731 4.480 0.005 0.000 0.347 166 M C -2.409 173.893 176.300 0.003 0.000 1.173 166 M CA -1.846 53.455 55.300 0.002 0.000 1.147 166 M CB 0.567 33.168 32.600 0.003 0.000 1.547 166 M HN -0.076 nan 8.290 nan 0.000 0.455 167 P HA 0.079 nan 4.420 nan 0.000 0.264 167 P C -2.294 175.008 177.300 0.004 0.000 1.193 167 P CA -0.793 62.309 63.100 0.003 0.000 0.763 167 P CB 0.016 31.718 31.700 0.004 0.000 0.810 168 P HA -0.221 nan 4.420 nan 0.000 0.219 168 P C 1.455 178.757 177.300 0.002 0.000 1.161 168 P CA 1.572 64.674 63.100 0.002 0.000 0.909 168 P CB -0.157 31.543 31.700 0.001 0.000 0.793 169 L N -2.269 118.954 121.223 0.001 0.000 2.056 169 L HA -0.153 4.190 4.340 0.005 0.000 0.207 169 L C 2.470 179.343 176.870 0.005 0.000 1.078 169 L CA 0.965 55.805 54.840 0.000 0.000 0.749 169 L CB -0.882 41.177 42.059 0.000 0.000 0.901 169 L HN 0.007 nan 8.230 nan 0.000 0.433 170 L N 0.160 121.388 121.223 0.009 0.000 2.027 170 L HA -0.185 4.157 4.340 0.005 0.000 0.206 170 L C 2.768 179.648 176.870 0.016 0.000 1.074 170 L CA 1.569 56.418 54.840 0.015 0.000 0.745 170 L CB -0.531 41.535 42.059 0.012 0.000 0.898 170 L HN 0.111 nan 8.230 nan 0.000 0.433 171 R N -1.093 119.414 120.500 0.010 0.000 2.097 171 R HA -0.229 4.113 4.340 0.005 0.000 0.236 171 R C 2.365 178.671 176.300 0.011 0.000 1.135 171 R CA 1.941 58.047 56.100 0.010 0.000 0.934 171 R CB -0.462 29.843 30.300 0.008 0.000 0.846 171 R HN 0.411 nan 8.270 nan 0.000 0.431 172 Q N -0.192 119.612 119.800 0.006 0.000 2.152 172 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 172 Q C 1.978 177.970 176.000 -0.013 0.000 0.985 172 Q CA 2.061 57.864 55.803 0.000 0.000 0.863 172 Q CB -0.242 28.490 28.738 -0.009 0.000 0.904 172 Q HN 0.541 nan 8.270 nan 0.000 0.422 173 A N 0.031 122.849 122.820 -0.004 0.000 1.929 173 A HA -0.103 4.220 4.320 0.005 0.000 0.216 173 A C 2.087 179.713 177.584 0.071 0.000 1.176 173 A CA 0.825 52.863 52.037 0.001 0.000 0.628 173 A CB -0.412 18.615 19.000 0.045 0.000 0.816 173 A HN 0.324 nan 8.150 nan 0.000 0.444 174 I N -0.616 120.001 120.570 0.077 0.000 2.162 174 I HA -0.210 3.963 4.170 0.005 0.000 0.238 174 I C 2.408 178.558 176.117 0.054 0.000 1.076 174 I CA 1.406 62.767 61.300 0.101 0.000 1.353 174 I CB -0.488 37.537 38.000 0.042 0.000 1.063 174 I HN 0.351 nan 8.210 nan 0.000 0.408 175 E N 0.834 121.032 120.200 -0.004 0.000 2.219 175 E HA -0.251 4.101 4.350 0.005 0.000 0.198 175 E C 2.268 178.839 176.600 -0.049 0.000 0.998 175 E CA 0.976 57.334 56.400 -0.069 0.000 0.818 175 E CB -0.116 29.576 29.700 -0.012 0.000 0.741 175 E HN 0.461 nan 8.360 nan 0.000 0.477 176 L N -0.076 121.124 121.223 -0.037 0.000 1.989 176 L HA -0.211 4.132 4.340 0.005 0.000 0.211 176 L C 1.968 178.736 176.870 -0.171 0.000 1.071 176 L CA 1.529 56.292 54.840 -0.128 0.000 0.749 176 L CB -0.169 41.703 42.059 -0.312 0.000 0.890 176 L HN 0.163 nan 8.230 nan 0.000 0.431 177 F N 0.238 120.176 119.950 -0.019 0.000 2.502 177 F HA -0.193 4.337 4.527 0.004 0.000 0.298 177 F C 2.406 178.176 175.800 -0.050 0.000 1.111 177 F CA 0.966 58.950 58.000 -0.027 0.000 1.445 177 F CB -0.215 38.759 39.000 -0.043 0.000 1.081 177 F HN 0.371 nan 8.300 nan 0.000 0.558 178 D N -0.354 120.069 120.400 0.038 0.000 2.110 178 D HA -0.193 4.450 4.640 0.005 0.000 0.202 178 D C 1.890 178.140 176.300 -0.083 0.000 0.975 178 D CA 1.626 55.582 54.000 -0.074 0.000 0.839 178 D CB -0.658 40.030 40.800 -0.187 0.000 0.996 178 D HN 0.244 nan 8.370 nan 0.000 0.464 179 H N 0.054 119.137 119.070 0.021 0.000 2.353 179 H HA -0.009 4.550 4.556 0.005 0.000 0.300 179 H C 1.793 177.126 175.328 0.009 0.000 1.090 179 H CA 1.474 57.526 56.048 0.005 0.000 1.327 179 H CB 0.032 29.785 29.762 -0.015 0.000 1.383 179 H HN 0.283 nan 8.280 nan 0.000 0.508 180 Q N -0.411 119.462 119.800 0.122 0.000 2.378 180 Q HA 0.229 4.572 4.340 0.005 0.000 0.216 180 Q C 0.863 176.921 176.000 0.096 0.000 0.892 180 Q CA 0.469 56.318 55.803 0.076 0.000 0.931 180 Q CB 0.937 29.680 28.738 0.008 0.000 1.086 180 Q HN 0.570 nan 8.270 nan 0.000 0.528 181 G N 0.227 109.109 108.800 0.137 0.000 2.641 181 G HA2 -0.276 3.687 3.960 0.005 0.000 0.254 181 G HA3 -0.276 3.687 3.960 0.005 0.000 0.254 181 G C 0.465 175.527 174.900 0.269 0.000 1.315 181 G CA -0.018 45.186 45.100 0.175 0.000 0.907 181 G HN 0.534 nan 8.290 nan 0.000 0.572 182 A N -1.133 121.809 122.820 0.204 0.000 2.195 182 A HA 0.404 4.727 4.320 0.005 0.000 0.210 182 A C 1.931 179.654 177.584 0.231 0.000 1.165 182 A CA 1.642 53.819 52.037 0.234 0.000 0.806 182 A CB -0.127 18.931 19.000 0.097 0.000 0.847 182 A HN 0.788 nan 8.150 nan 0.000 0.482 183 E N 0.462 120.769 120.200 0.179 0.000 2.072 183 E HA -0.115 4.237 4.350 0.005 0.000 0.191 183 E C -0.823 175.934 176.600 0.261 0.000 0.985 183 E CA 1.140 57.666 56.400 0.210 0.000 0.801 183 E CB -0.416 29.363 29.700 0.132 0.000 0.750 183 E HN 0.415 nan 8.360 nan 0.000 0.452 184 P HA -0.121 nan 4.420 nan 0.000 0.216 184 P C 0.998 178.412 177.300 0.190 0.000 1.153 184 P CA 1.901 65.090 63.100 0.148 0.000 0.848 184 P CB -0.078 31.663 31.700 0.069 0.000 0.787 185 A N -0.914 122.043 122.820 0.228 0.000 1.902 185 A HA -0.220 4.103 4.320 0.005 0.000 0.217 185 A C 2.129 179.946 177.584 0.388 0.000 1.181 185 A CA 1.493 53.700 52.037 0.282 0.000 0.623 185 A CB -1.856 17.389 19.000 0.408 0.000 0.818 185 A HN 0.148 nan 8.150 nan 0.000 0.443 186 F N 0.751 120.862 119.950 0.268 0.000 2.069 186 F HA -0.166 4.364 4.527 0.004 0.000 0.298 186 F C 1.899 177.910 175.800 0.351 0.000 1.113 186 F CA 1.931 60.120 58.000 0.316 0.000 1.214 186 F CB -0.430 38.651 39.000 0.134 0.000 0.978 186 F HN 0.139 nan 8.300 nan 0.000 0.474 187 L N -0.519 120.734 121.223 0.048 0.000 2.141 187 L HA -0.233 4.109 4.340 0.005 0.000 0.209 187 L C 2.722 179.533 176.870 -0.098 0.000 1.094 187 L CA 1.445 56.224 54.840 -0.102 0.000 0.763 187 L CB -1.162 40.932 42.059 0.058 0.000 0.908 187 L HN 0.343 nan 8.230 nan 0.000 0.437 188 H N 0.584 119.616 119.070 -0.064 0.000 2.321 188 H HA -0.125 4.434 4.556 0.005 0.000 0.300 188 H C 2.035 177.256 175.328 -0.179 0.000 1.087 188 H CA 1.879 57.877 56.048 -0.084 0.000 1.319 188 H CB 0.016 29.763 29.762 -0.024 0.000 1.379 188 H HN 0.291 nan 8.280 nan 0.000 0.501 189 G N 1.214 109.995 108.800 -0.031 0.000 2.422 189 G HA2 -0.210 3.752 3.960 0.005 0.000 0.218 189 G HA3 -0.210 3.752 3.960 0.005 0.000 0.218 189 G C 1.851 176.231 174.900 -0.867 0.000 1.146 189 G CA 0.698 45.510 45.100 -0.481 0.000 0.769 189 G HN 0.406 nan 8.290 nan 0.000 0.547 190 L N 0.605 121.435 121.223 -0.655 0.000 2.027 190 L HA 0.041 4.384 4.340 0.005 0.000 0.206 190 L C 2.547 179.191 176.870 -0.375 0.000 1.074 190 L CA 1.805 56.352 54.840 -0.488 0.000 0.745 190 L CB -0.459 41.334 42.059 -0.444 0.000 0.898 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 E N -0.457 119.535 120.200 -0.347 0.000 2.106 191 E HA -0.132 4.220 4.350 0.005 0.000 0.192 191 E C 2.268 178.657 176.600 -0.351 0.000 0.984 191 E CA 1.283 57.502 56.400 -0.302 0.000 0.806 191 E CB -0.355 29.183 29.700 -0.271 0.000 0.750 191 E HN 0.499 nan 8.360 nan 0.000 0.458 192 S N 1.252 116.684 115.700 -0.446 0.000 2.365 192 S HA -0.139 4.334 4.470 0.005 0.000 0.225 192 S C 2.141 176.497 174.600 -0.407 0.000 1.039 192 S CA 0.899 58.860 58.200 -0.398 0.000 1.033 192 S CB -0.299 62.671 63.200 -0.382 0.000 0.887 192 S HN 0.188 nan 8.310 nan 0.000 0.447 193 L N 0.686 121.604 121.223 -0.508 0.000 1.976 193 L HA -0.133 4.210 4.340 0.005 0.000 0.209 193 L C 2.301 178.576 176.870 -0.992 0.000 1.071 193 L CA 1.389 55.789 54.840 -0.733 0.000 0.746 193 L CB -0.581 41.118 42.059 -0.601 0.000 0.890 193 L HN 0.287 nan 8.230 nan 0.000 0.432 194 I N -0.577 119.690 120.570 -0.505 0.000 2.208 194 I HA -0.302 3.871 4.170 0.005 0.000 0.245 194 I C 2.771 178.862 176.117 -0.044 0.000 1.097 194 I CA 1.039 62.264 61.300 -0.125 0.000 1.363 194 I CB -0.225 37.767 38.000 -0.014 0.000 1.051 194 I HN 0.200 nan 8.210 nan 0.000 0.413 195 R N 1.319 121.727 120.500 -0.154 0.000 2.092 195 R HA -0.088 4.254 4.340 0.005 0.000 0.231 195 R C 2.174 178.441 176.300 -0.055 0.000 1.119 195 R CA 1.675 57.724 56.100 -0.085 0.000 0.970 195 R CB -1.111 29.110 30.300 -0.131 0.000 0.864 195 R HN 0.358 nan 8.270 nan 0.000 0.440 196 G N -0.662 108.036 108.800 -0.169 0.000 2.408 196 G HA2 -0.205 3.757 3.960 0.005 0.000 0.217 196 G HA3 -0.205 3.757 3.960 0.005 0.000 0.217 196 G C 1.014 175.946 174.900 0.054 0.000 1.150 196 G CA 0.644 45.678 45.100 -0.110 0.000 0.776 196 G HN 0.272 nan 8.290 nan 0.000 0.542 197 F N 1.514 121.549 119.950 0.141 0.000 2.095 197 F HA -0.015 4.514 4.527 0.003 0.000 0.298 197 F C 2.669 178.537 175.800 0.113 0.000 1.104 197 F CA 0.994 59.087 58.000 0.155 0.000 1.232 197 F CB -0.942 38.258 39.000 0.333 0.000 0.987 197 F HN 0.269 nan 8.300 nan 0.000 0.475 198 E N 0.074 120.533 120.200 0.432 0.000 2.051 198 E HA -0.161 4.191 4.350 0.005 0.000 0.192 198 E C 2.414 179.095 176.600 0.135 0.000 0.991 198 E CA 1.570 58.158 56.400 0.315 0.000 0.799 198 E CB -0.508 29.347 29.700 0.258 0.000 0.748 198 E HN 0.202 nan 8.360 nan 0.000 0.449 199 V N 1.417 121.389 119.914 0.096 0.000 2.407 199 V HA -0.280 3.843 4.120 0.005 0.000 0.248 199 V C 2.259 178.372 176.094 0.032 0.000 1.055 199 V CA 1.832 64.160 62.300 0.046 0.000 1.049 199 V CB -0.461 31.378 31.823 0.026 0.000 0.662 199 V HN 0.249 nan 8.190 nan 0.000 0.455 200 Q N -0.814 119.016 119.800 0.049 0.000 2.049 200 Q HA -0.141 4.201 4.340 0.005 0.000 0.198 200 Q C 2.316 178.287 176.000 -0.049 0.000 0.971 200 Q CA 1.400 57.216 55.803 0.022 0.000 0.833 200 Q CB -0.224 28.557 28.738 0.072 0.000 0.896 200 Q HN 0.470 nan 8.270 nan 0.000 0.434 201 L N 0.169 121.323 121.223 -0.114 0.000 1.990 201 L HA -0.264 4.079 4.340 0.005 0.000 0.213 201 L C 2.417 179.216 176.870 -0.119 0.000 1.072 201 L CA 1.748 56.453 54.840 -0.225 0.000 0.755 201 L CB -0.606 41.227 42.059 -0.376 0.000 0.889 201 L HN 0.258 nan 8.230 nan 0.000 0.432 202 T N -0.684 113.839 114.554 -0.052 0.000 2.665 202 T HA -0.262 4.091 4.350 0.005 0.000 0.268 202 T C 1.849 176.532 174.700 -0.027 0.000 1.035 202 T CA 1.419 63.505 62.100 -0.025 0.000 1.151 202 T CB -0.478 68.392 68.868 0.005 0.000 0.862 202 T HN 0.482 nan 8.240 nan 0.000 0.438 203 A N 0.423 123.230 122.820 -0.023 0.000 2.067 203 A HA 0.236 4.559 4.320 0.005 0.000 0.219 203 A C 1.139 178.707 177.584 -0.026 0.000 1.158 203 A CA 0.862 52.889 52.037 -0.018 0.000 0.661 203 A CB -0.413 18.582 19.000 -0.008 0.000 0.801 203 A HN 0.445 nan 8.150 nan 0.000 0.452 204 L N 0.000 121.196 121.223 -0.045 0.000 2.949 204 L HA 0.000 4.343 4.340 0.005 0.000 0.249 204 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 204 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502