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 2ns8_1_D 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 VAKEERETXX XDSMPPLLRQ AIELFDHQGA EPAFLHGLES LIRGFEVQLT DATA SEQUENCE A 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 0.000 176.255 176.300 -0.075 0.000 0.893 3 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 3 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 4 L N 0.958 122.115 121.223 -0.109 0.000 3.016 4 L HA 0.315 4.657 4.340 0.002 0.000 0.267 4 L C -0.738 176.043 176.870 -0.147 0.000 1.182 4 L CA -0.530 54.197 54.840 -0.189 0.000 0.997 4 L CB 0.944 42.779 42.059 -0.374 0.000 1.354 4 L HN 0.262 nan 8.230 nan 0.000 0.569 5 D N 1.553 121.906 120.400 -0.080 0.000 2.506 5 D HA -0.091 4.551 4.640 0.002 0.000 0.234 5 D C 1.069 177.347 176.300 -0.037 0.000 1.143 5 D CA 0.298 54.271 54.000 -0.045 0.000 0.871 5 D CB 1.332 42.115 40.800 -0.028 0.000 1.190 5 D HN 0.035 nan 8.370 nan 0.000 0.459 6 K N 1.383 121.773 120.400 -0.017 0.000 2.034 6 K HA -0.244 4.078 4.320 0.002 0.000 0.214 6 K C 1.784 178.376 176.600 -0.014 0.000 1.051 6 K CA 1.999 58.281 56.287 -0.008 0.000 0.931 6 K CB -0.088 32.414 32.500 0.002 0.000 0.715 6 K HN 0.462 nan 8.250 nan 0.000 0.446 7 S N 0.237 115.929 115.700 -0.014 0.000 2.428 7 S HA -0.069 4.402 4.470 0.002 0.000 0.230 7 S C 1.710 176.303 174.600 -0.012 0.000 1.014 7 S CA 0.798 58.990 58.200 -0.012 0.000 0.957 7 S CB -0.083 63.111 63.200 -0.009 0.000 0.784 7 S HN 0.317 nan 8.310 nan 0.000 0.499 8 K N 1.011 121.401 120.400 -0.016 0.000 2.026 8 K HA -0.009 4.313 4.320 0.002 0.000 0.208 8 K C 2.121 178.710 176.600 -0.019 0.000 1.048 8 K CA 1.499 57.775 56.287 -0.017 0.000 0.929 8 K CB -0.644 31.841 32.500 -0.025 0.000 0.713 8 K HN 0.258 nan 8.250 nan 0.000 0.439 9 V N 2.008 121.906 119.914 -0.026 0.000 2.343 9 V HA -0.252 3.869 4.120 0.002 0.000 0.247 9 V C 2.298 178.381 176.094 -0.017 0.000 1.051 9 V CA 1.411 63.697 62.300 -0.023 0.000 1.036 9 V CB -0.411 31.398 31.823 -0.024 0.000 0.654 9 V HN 0.261 nan 8.190 nan 0.000 0.451 10 I N 1.658 122.217 120.570 -0.019 0.000 2.113 10 I HA -0.229 3.943 4.170 0.002 0.000 0.238 10 I C 2.467 178.569 176.117 -0.024 0.000 1.070 10 I CA 2.251 63.536 61.300 -0.026 0.000 1.332 10 I CB -1.527 36.456 38.000 -0.028 0.000 1.044 10 I HN 0.606 nan 8.210 nan 0.000 0.402 11 N N 0.034 118.729 118.700 -0.009 0.000 2.409 11 N HA -0.141 4.600 4.740 0.002 0.000 0.179 11 N C 1.800 177.318 175.510 0.013 0.000 1.032 11 N CA 1.215 54.270 53.050 0.009 0.000 0.898 11 N CB -0.185 38.317 38.487 0.025 0.000 0.971 11 N HN 0.182 nan 8.380 nan 0.000 0.441 12 S N 0.630 116.332 115.700 0.004 0.000 2.382 12 S HA 0.008 4.479 4.470 0.002 0.000 0.228 12 S C 2.066 176.667 174.600 0.002 0.000 1.027 12 S CA 1.070 59.273 58.200 0.005 0.000 0.991 12 S CB -0.410 62.790 63.200 -0.001 0.000 0.823 12 S HN 0.552 nan 8.310 nan 0.000 0.469 13 A N 1.435 124.249 122.820 -0.010 0.000 1.933 13 A HA 0.056 4.377 4.320 0.002 0.000 0.218 13 A C 2.067 179.634 177.584 -0.028 0.000 1.175 13 A CA 1.140 53.165 52.037 -0.020 0.000 0.628 13 A CB -0.613 18.368 19.000 -0.032 0.000 0.814 13 A HN 0.512 nan 8.150 nan 0.000 0.444 14 L N 0.534 121.736 121.223 -0.036 0.000 2.093 14 L HA -0.157 4.185 4.340 0.002 0.000 0.208 14 L C 2.582 179.487 176.870 0.059 0.000 1.085 14 L CA 2.377 57.190 54.840 -0.045 0.000 0.755 14 L CB -1.389 40.627 42.059 -0.073 0.000 0.904 14 L HN 0.793 nan 8.230 nan 0.000 0.435 15 E N -1.129 119.106 120.200 0.059 0.000 2.208 15 E HA -0.214 4.138 4.350 0.002 0.000 0.193 15 E C 2.218 178.841 176.600 0.039 0.000 0.988 15 E CA 0.569 57.006 56.400 0.062 0.000 0.828 15 E CB -0.481 29.249 29.700 0.049 0.000 0.763 15 E HN 0.255 nan 8.360 nan 0.000 0.478 16 L N 0.999 122.236 121.223 0.023 0.000 2.056 16 L HA -0.070 4.272 4.340 0.002 0.000 0.207 16 L C 2.284 179.163 176.870 0.015 0.000 1.078 16 L CA 1.229 56.077 54.840 0.015 0.000 0.749 16 L CB -0.488 41.575 42.059 0.006 0.000 0.901 16 L HN 0.284 nan 8.230 nan 0.000 0.433 17 L N -0.118 121.113 121.223 0.013 0.000 2.043 17 L HA -0.241 4.101 4.340 0.002 0.000 0.212 17 L C 2.149 179.042 176.870 0.038 0.000 1.075 17 L CA 1.873 56.721 54.840 0.013 0.000 0.752 17 L CB -0.998 41.056 42.059 -0.010 0.000 0.891 17 L HN 0.362 nan 8.230 nan 0.000 0.432 18 N N -0.253 118.487 118.700 0.066 0.000 2.216 18 N HA -0.142 4.600 4.740 0.002 0.000 0.183 18 N C 1.777 177.306 175.510 0.032 0.000 1.017 18 N CA 1.396 54.483 53.050 0.062 0.000 0.861 18 N CB -0.104 38.431 38.487 0.079 0.000 0.986 18 N HN 0.539 nan 8.380 nan 0.000 0.428 19 E N -0.076 120.140 120.200 0.027 0.000 2.031 19 E HA -0.064 4.288 4.350 0.002 0.000 0.193 19 E C 1.234 177.841 176.600 0.011 0.000 0.994 19 E CA 0.904 57.314 56.400 0.016 0.000 0.800 19 E CB 0.192 29.901 29.700 0.015 0.000 0.752 19 E HN 0.000 nan 8.360 nan 0.000 0.447 20 V N -0.770 119.150 119.914 0.010 0.000 3.556 20 V HA 0.271 4.393 4.120 0.002 0.000 0.287 20 V C 0.232 176.328 176.094 0.003 0.000 1.422 20 V CA 0.657 62.960 62.300 0.005 0.000 1.038 20 V CB 0.465 32.291 31.823 0.005 0.000 0.850 20 V HN 0.461 nan 8.190 nan 0.000 0.437 21 G N 0.221 109.025 108.800 0.006 0.000 2.814 21 G HA2 -0.246 3.715 3.960 0.002 0.000 0.677 21 G HA3 -0.246 3.715 3.960 0.002 0.000 0.677 21 G C 0.487 175.385 174.900 -0.002 0.000 1.429 21 G CA 0.060 45.162 45.100 0.003 0.000 0.868 21 G HN 0.364 nan 8.290 nan 0.000 0.553 22 I N 0.132 120.699 120.570 -0.005 0.000 2.361 22 I HA -0.116 4.055 4.170 0.002 0.000 0.251 22 I C 2.410 178.521 176.117 -0.010 0.000 1.133 22 I CA 2.416 63.710 61.300 -0.011 0.000 1.413 22 I CB -0.137 37.855 38.000 -0.013 0.000 1.073 22 I HN 0.782 nan 8.210 nan 0.000 0.424 23 E N 0.183 120.378 120.200 -0.008 0.000 2.072 23 E HA -0.128 4.223 4.350 0.002 0.000 0.190 23 E C 2.064 178.662 176.600 -0.005 0.000 0.982 23 E CA 1.026 57.422 56.400 -0.007 0.000 0.803 23 E CB -0.316 29.379 29.700 -0.007 0.000 0.755 23 E HN 0.634 nan 8.360 nan 0.000 0.453 24 G N 1.098 109.895 108.800 -0.004 0.000 2.559 24 G HA2 -0.132 3.829 3.960 0.002 0.000 0.216 24 G HA3 -0.132 3.829 3.960 0.002 0.000 0.216 24 G C 0.582 175.482 174.900 -0.001 0.000 1.126 24 G CA -0.157 44.942 45.100 -0.001 0.000 0.778 24 G HN 0.040 nan 8.290 nan 0.000 0.543 25 L N 3.007 124.228 121.223 -0.003 0.000 2.433 25 L HA 0.451 4.792 4.340 0.002 0.000 0.275 25 L C 0.502 177.371 176.870 -0.001 0.000 1.128 25 L CA -0.022 54.815 54.840 -0.004 0.000 0.875 25 L CB 0.345 42.398 42.059 -0.010 0.000 1.171 25 L HN 0.127 nan 8.230 nan 0.000 0.463 26 T N -0.677 113.879 114.554 0.003 0.000 2.896 26 T HA 0.380 4.732 4.350 0.002 0.000 0.297 26 T C 1.043 175.751 174.700 0.014 0.000 1.108 26 T CA -0.035 62.070 62.100 0.008 0.000 1.004 26 T CB 1.305 70.179 68.868 0.010 0.000 1.159 26 T HN 0.574 nan 8.240 nan 0.000 0.499 27 T N -0.376 114.192 114.554 0.022 0.000 2.867 27 T HA -0.107 4.244 4.350 0.002 0.000 0.268 27 T C 1.864 176.586 174.700 0.038 0.000 1.057 27 T CA 0.971 63.092 62.100 0.034 0.000 1.136 27 T CB -0.360 68.540 68.868 0.053 0.000 0.874 27 T HN 0.715 nan 8.240 nan 0.000 0.466 28 R N 1.575 122.094 120.500 0.032 0.000 2.080 28 R HA -0.080 4.262 4.340 0.002 0.000 0.236 28 R C 2.469 178.783 176.300 0.023 0.000 1.137 28 R CA 1.642 57.760 56.100 0.029 0.000 0.943 28 R CB -0.208 30.105 30.300 0.022 0.000 0.846 28 R HN 0.390 nan 8.270 nan 0.000 0.431 29 K N 0.401 120.812 120.400 0.017 0.000 2.097 29 K HA -0.146 4.176 4.320 0.002 0.000 0.206 29 K C 2.138 178.746 176.600 0.014 0.000 1.049 29 K CA 1.318 57.613 56.287 0.014 0.000 0.933 29 K CB -0.215 32.291 32.500 0.010 0.000 0.717 29 K HN 0.259 nan 8.250 nan 0.000 0.442 30 L N 0.598 121.831 121.223 0.016 0.000 2.017 30 L HA -0.209 4.132 4.340 0.002 0.000 0.208 30 L C 2.429 179.311 176.870 0.020 0.000 1.073 30 L CA 1.375 56.224 54.840 0.016 0.000 0.745 30 L CB -0.460 41.609 42.059 0.017 0.000 0.894 30 L HN 0.217 nan 8.230 nan 0.000 0.432 31 A N -0.663 122.175 122.820 0.030 0.000 1.908 31 A HA -0.320 4.001 4.320 0.002 0.000 0.218 31 A C 2.065 179.663 177.584 0.023 0.000 1.181 31 A CA 2.011 54.069 52.037 0.035 0.000 0.627 31 A CB -0.608 18.422 19.000 0.049 0.000 0.818 31 A HN 0.558 nan 8.150 nan 0.000 0.445 32 Q N -0.725 119.087 119.800 0.020 0.000 2.061 32 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 32 Q C 2.209 178.216 176.000 0.011 0.000 0.984 32 Q CA 2.161 57.973 55.803 0.014 0.000 0.846 32 Q CB -0.185 28.561 28.738 0.013 0.000 0.902 32 Q HN 0.718 nan 8.270 nan 0.000 0.421 33 K N 0.196 120.602 120.400 0.010 0.000 2.209 33 K HA -0.137 4.184 4.320 0.002 0.000 0.204 33 K C 1.536 178.138 176.600 0.005 0.000 1.048 33 K CA 0.973 57.265 56.287 0.007 0.000 0.940 33 K CB 0.044 32.549 32.500 0.007 0.000 0.729 33 K HN 0.199 nan 8.250 nan 0.000 0.451 34 L N -0.750 120.475 121.223 0.004 0.000 2.446 34 L HA 0.170 4.512 4.340 0.002 0.000 0.219 34 L C 1.230 178.100 176.870 -0.000 0.000 1.116 34 L CA 0.426 55.265 54.840 -0.001 0.000 0.844 34 L CB 0.020 42.076 42.059 -0.006 0.000 0.970 34 L HN 0.463 nan 8.230 nan 0.000 0.457 35 G N 1.286 110.090 108.800 0.005 0.000 2.179 35 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 35 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 35 G C 0.236 175.141 174.900 0.008 0.000 1.010 35 G CA 0.408 45.512 45.100 0.006 0.000 0.736 35 G HN 0.311 nan 8.290 nan 0.000 0.513 36 V N -3.176 116.745 119.914 0.012 0.000 2.834 36 V HA 0.851 4.973 4.120 0.002 0.000 0.313 36 V C 0.477 176.591 176.094 0.034 0.000 1.060 36 V CA -1.412 60.899 62.300 0.019 0.000 0.989 36 V CB 1.916 33.748 31.823 0.015 0.000 1.041 36 V HN 0.188 nan 8.190 nan 0.000 0.459 37 E N 2.282 122.507 120.200 0.042 0.000 2.404 37 E HA 0.140 4.491 4.350 0.002 0.000 0.261 37 E C 0.934 177.583 176.600 0.081 0.000 1.074 37 E CA 0.054 56.485 56.400 0.052 0.000 0.917 37 E CB 1.176 30.904 29.700 0.047 0.000 0.965 37 E HN 0.816 nan 8.360 nan 0.000 0.433 38 Q N 1.448 121.295 119.800 0.078 0.000 2.079 38 Q HA -0.098 4.244 4.340 0.002 0.000 0.200 38 Q C -0.801 175.291 176.000 0.153 0.000 0.974 38 Q CA 1.133 56.997 55.803 0.102 0.000 0.840 38 Q CB -0.911 27.869 28.738 0.069 0.000 0.898 38 Q HN 0.367 nan 8.270 nan 0.000 0.430 39 P HA -0.240 nan 4.420 nan 0.000 0.216 39 P C 1.640 179.139 177.300 0.332 0.000 1.154 39 P CA 2.289 65.498 63.100 0.182 0.000 0.865 39 P CB -0.292 31.477 31.700 0.115 0.000 0.789 40 T N -2.372 112.334 114.554 0.254 0.000 2.770 40 T HA -0.130 4.222 4.350 0.002 0.000 0.263 40 T C 1.786 176.748 174.700 0.437 0.000 1.039 40 T CA 0.965 63.246 62.100 0.301 0.000 1.142 40 T CB -1.237 67.732 68.868 0.168 0.000 0.868 40 T HN -0.088 nan 8.240 nan 0.000 0.435 41 L N 0.406 121.820 121.223 0.319 0.000 2.081 41 L HA -0.045 4.297 4.340 0.002 0.000 0.212 41 L C 2.294 179.359 176.870 0.324 0.000 1.080 41 L CA 1.994 57.019 54.840 0.308 0.000 0.754 41 L CB -1.375 40.790 42.059 0.176 0.000 0.893 41 L HN 0.516 nan 8.230 nan 0.000 0.433 42 Y N -1.359 119.045 120.300 0.173 0.000 2.228 42 Y HA -0.320 4.232 4.550 0.002 0.000 0.285 42 Y C 1.683 177.550 175.900 -0.055 0.000 1.178 42 Y CA 1.985 60.113 58.100 0.047 0.000 1.202 42 Y CB -0.484 37.984 38.460 0.013 0.000 0.974 42 Y HN 0.289 nan 8.280 nan 0.000 0.527 43 W N -0.749 120.505 121.300 -0.077 0.000 2.937 43 W HA 0.018 4.680 4.660 0.003 0.000 0.245 43 W C 1.439 177.557 176.519 -0.667 0.000 1.306 43 W CA 1.413 58.527 57.345 -0.384 0.000 1.470 43 W CB -0.138 29.116 29.460 -0.345 0.000 1.132 43 W HN 0.298 nan 8.180 nan 0.000 0.675 44 H N -3.298 115.809 119.070 0.062 0.000 2.657 44 H HA 0.267 4.825 4.556 0.002 0.000 0.262 44 H C -0.172 175.124 175.328 -0.053 0.000 0.965 44 H CA 0.327 56.385 56.048 0.017 0.000 1.184 44 H CB 0.303 30.096 29.762 0.052 0.000 1.443 44 H HN -0.351 nan 8.280 nan 0.000 0.462 45 V N 1.975 121.908 119.914 0.032 0.000 2.398 45 V HA 0.130 4.252 4.120 0.002 0.000 0.282 45 V C 0.813 176.840 176.094 -0.111 0.000 1.014 45 V CA -0.676 61.604 62.300 -0.033 0.000 0.838 45 V CB 1.817 33.650 31.823 0.016 0.000 1.018 45 V HN 0.240 nan 8.190 nan 0.000 0.432 46 K N 3.380 123.641 120.400 -0.232 0.000 2.147 46 K HA -0.089 4.233 4.320 0.002 0.000 0.205 46 K C 0.679 177.229 176.600 -0.083 0.000 1.049 46 K CA 1.791 57.857 56.287 -0.369 0.000 0.936 46 K CB 0.266 32.535 32.500 -0.386 0.000 0.722 46 K HN 0.946 nan 8.250 nan 0.000 0.446 47 N N -2.694 115.981 118.700 -0.042 0.000 3.465 47 N HA -0.049 4.692 4.740 0.002 0.000 0.244 47 N C -0.397 175.107 175.510 -0.009 0.000 1.454 47 N CA -0.772 52.281 53.050 0.005 0.000 0.865 47 N CB 0.550 39.042 38.487 0.009 0.000 1.439 47 N HN -0.223 nan 8.380 nan 0.000 0.480 48 K N -0.713 119.686 120.400 -0.002 0.000 2.147 48 K HA -0.094 4.228 4.320 0.002 0.000 0.205 48 K C 1.683 178.271 176.600 -0.020 0.000 1.049 48 K CA 1.361 57.642 56.287 -0.010 0.000 0.936 48 K CB -0.015 32.482 32.500 -0.005 0.000 0.722 48 K HN 0.437 nan 8.250 nan 0.000 0.446 49 R N 0.896 121.384 120.500 -0.020 0.000 2.066 49 R HA 0.002 4.344 4.340 0.002 0.000 0.232 49 R C 1.866 178.146 176.300 -0.034 0.000 1.131 49 R CA 1.865 57.950 56.100 -0.024 0.000 0.955 49 R CB -0.972 29.317 30.300 -0.018 0.000 0.851 49 R HN 0.224 nan 8.270 nan 0.000 0.432 50 A N 0.809 123.605 122.820 -0.041 0.000 1.940 50 A HA -0.132 4.190 4.320 0.002 0.000 0.219 50 A C 2.101 179.657 177.584 -0.047 0.000 1.176 50 A CA 1.608 53.615 52.037 -0.050 0.000 0.631 50 A CB -0.760 18.198 19.000 -0.070 0.000 0.814 50 A HN 0.381 nan 8.150 nan 0.000 0.446 51 L N -0.244 120.954 121.223 -0.041 0.000 2.017 51 L HA -0.095 4.247 4.340 0.002 0.000 0.208 51 L C 2.314 179.149 176.870 -0.059 0.000 1.073 51 L CA 1.676 56.491 54.840 -0.042 0.000 0.745 51 L CB -0.517 41.524 42.059 -0.030 0.000 0.894 51 L HN 0.413 nan 8.230 nan 0.000 0.432 52 L N -0.665 120.523 121.223 -0.060 0.000 2.012 52 L HA -0.233 4.108 4.340 0.002 0.000 0.210 52 L C 2.290 179.099 176.870 -0.102 0.000 1.073 52 L CA 1.417 56.208 54.840 -0.082 0.000 0.748 52 L CB -0.967 41.054 42.059 -0.063 0.000 0.891 52 L HN 0.277 nan 8.230 nan 0.000 0.431 53 D N 0.257 120.614 120.400 -0.072 0.000 2.123 53 D HA -0.184 4.458 4.640 0.002 0.000 0.196 53 D C 2.212 178.468 176.300 -0.073 0.000 0.992 53 D CA 1.613 55.574 54.000 -0.064 0.000 0.833 53 D CB -0.086 40.691 40.800 -0.038 0.000 0.954 53 D HN 0.352 nan 8.370 nan 0.000 0.455 54 A N 0.534 123.313 122.820 -0.068 0.000 1.873 54 A HA -0.120 4.202 4.320 0.002 0.000 0.215 54 A C 2.091 179.626 177.584 -0.082 0.000 1.186 54 A CA 0.823 52.823 52.037 -0.061 0.000 0.616 54 A CB -0.573 18.399 19.000 -0.048 0.000 0.823 54 A HN 0.107 nan 8.150 nan 0.000 0.442 55 L N -0.120 121.036 121.223 -0.111 0.000 1.989 55 L HA -0.184 4.157 4.340 0.002 0.000 0.211 55 L C 3.027 179.780 176.870 -0.194 0.000 1.071 55 L CA 1.932 56.680 54.840 -0.153 0.000 0.749 55 L CB -1.570 40.385 42.059 -0.173 0.000 0.890 55 L HN 0.427 nan 8.230 nan 0.000 0.431 56 A N -0.114 122.531 122.820 -0.292 0.000 1.859 56 A HA -0.269 4.052 4.320 0.002 0.000 0.218 56 A C 2.345 179.886 177.584 -0.072 0.000 1.209 56 A CA 2.387 54.114 52.037 -0.518 0.000 0.639 56 A CB -1.047 17.657 19.000 -0.493 0.000 0.835 56 A HN 0.380 nan 8.150 nan 0.000 0.450 57 I N -0.620 119.939 120.570 -0.020 0.000 2.335 57 I HA -0.248 3.923 4.170 0.002 0.000 0.251 57 I C 2.596 178.740 176.117 0.045 0.000 1.129 57 I CA 1.485 62.812 61.300 0.045 0.000 1.402 57 I CB -0.213 37.790 38.000 0.005 0.000 1.069 57 I HN 0.385 nan 8.210 nan 0.000 0.424 58 E N 0.249 120.450 120.200 0.002 0.000 2.076 58 E HA -0.138 4.213 4.350 0.002 0.000 0.190 58 E C 2.311 178.929 176.600 0.030 0.000 0.979 58 E CA 1.058 57.456 56.400 -0.004 0.000 0.807 58 E CB -0.045 29.631 29.700 -0.039 0.000 0.761 58 E HN 0.488 nan 8.360 nan 0.000 0.454 59 M N 0.364 120.010 119.600 0.077 0.000 2.149 59 M HA -0.180 4.302 4.480 0.002 0.000 0.261 59 M C 2.298 178.755 176.300 0.262 0.000 1.064 59 M CA 1.248 56.681 55.300 0.221 0.000 1.102 59 M CB -0.200 32.605 32.600 0.341 0.000 1.369 59 M HN 0.079 nan 8.290 nan 0.000 0.408 60 L N -0.817 120.570 121.223 0.273 0.000 2.005 60 L HA -0.221 4.120 4.340 0.002 0.000 0.207 60 L C 2.140 179.137 176.870 0.210 0.000 1.072 60 L CA 1.154 56.169 54.840 0.292 0.000 0.744 60 L CB -1.012 41.218 42.059 0.285 0.000 0.895 60 L HN 0.326 nan 8.230 nan 0.000 0.433 61 D N 0.174 120.639 120.400 0.108 0.000 2.172 61 D HA -0.212 4.429 4.640 0.002 0.000 0.196 61 D C 2.327 178.632 176.300 0.008 0.000 0.999 61 D CA 1.513 55.539 54.000 0.043 0.000 0.856 61 D CB 0.110 40.910 40.800 0.001 0.000 0.934 61 D HN 0.326 nan 8.370 nan 0.000 0.453 62 R N -0.817 119.629 120.500 -0.090 0.000 2.057 62 R HA -0.049 4.293 4.340 0.002 0.000 0.229 62 R C 2.135 178.267 176.300 -0.280 0.000 1.136 62 R CA 0.934 56.843 56.100 -0.319 0.000 0.952 62 R CB -0.018 29.858 30.300 -0.708 0.000 0.848 62 R HN 0.368 nan 8.270 nan 0.000 0.430 63 H N -2.255 116.924 119.070 0.181 0.000 2.695 63 H HA 0.053 4.611 4.556 0.002 0.000 0.267 63 H C 0.365 175.837 175.328 0.241 0.000 0.973 63 H CA 0.147 56.301 56.048 0.176 0.000 1.223 63 H CB -0.193 29.659 29.762 0.150 0.000 1.442 63 H HN 0.127 nan 8.280 nan 0.000 0.478 64 H N 3.227 122.465 119.070 0.280 0.000 3.460 64 H HA 0.037 4.595 4.556 0.003 0.000 0.238 64 H C 0.748 176.271 175.328 0.325 0.000 1.752 64 H CA 0.021 56.242 56.048 0.289 0.000 1.503 64 H CB -0.247 29.692 29.762 0.293 0.000 1.830 64 H HN 0.240 nan 8.280 nan 0.000 0.614 65 T N -0.807 113.842 114.554 0.159 0.000 3.043 65 T HA -0.108 4.243 4.350 0.002 0.000 0.263 65 T C 1.123 175.719 174.700 -0.173 0.000 1.094 65 T CA 0.656 62.799 62.100 0.073 0.000 1.127 65 T CB -0.130 68.783 68.868 0.075 0.000 0.905 65 T HN 0.613 nan 8.240 nan 0.000 0.490 66 H N 1.038 119.946 119.070 -0.270 0.000 2.540 66 H HA 0.367 4.924 4.556 0.003 0.000 0.264 66 H C 0.892 175.977 175.328 -0.404 0.000 1.427 66 H CA -1.062 54.794 56.048 -0.319 0.000 1.103 66 H CB -0.603 29.077 29.762 -0.136 0.000 1.572 66 H HN 0.447 nan 8.280 nan 0.000 0.511 67 F N -1.499 118.263 119.950 -0.315 0.000 2.234 67 F HA 0.159 4.687 4.527 0.002 0.000 0.299 67 F C 0.537 176.441 175.800 0.173 0.000 1.087 67 F CA -0.151 57.727 58.000 -0.202 0.000 1.340 67 F CB -0.150 38.798 39.000 -0.085 0.000 1.031 67 F HN 0.015 nan 8.300 nan 0.000 0.500 68 S N 1.262 116.874 115.700 -0.146 0.000 2.536 68 S HA 0.422 4.893 4.470 0.002 0.000 0.298 68 S C -2.661 171.772 174.600 -0.279 0.000 1.083 68 S CA -1.494 56.666 58.200 -0.068 0.000 0.995 68 S CB 1.693 64.845 63.200 -0.081 0.000 1.058 68 S HN -0.131 nan 8.310 nan 0.000 0.488 69 P HA 0.099 nan 4.420 nan 0.000 0.268 69 P C -0.354 176.593 177.300 -0.587 0.000 1.282 69 P CA -0.290 62.263 63.100 -0.911 0.000 0.880 69 P CB -0.318 30.247 31.700 -1.892 0.000 0.971 70 L N 2.082 123.074 121.223 -0.384 0.000 2.436 70 L HA 0.269 4.611 4.340 0.002 0.000 0.265 70 L C 1.274 178.008 176.870 -0.226 0.000 1.168 70 L CA -0.456 54.207 54.840 -0.296 0.000 0.815 70 L CB -1.016 40.883 42.059 -0.267 0.000 1.109 70 L HN 0.583 nan 8.230 nan 0.000 0.462 71 E N 1.824 121.926 120.200 -0.162 0.000 3.556 71 E HA -0.303 4.048 4.350 0.002 0.000 0.346 71 E C 0.832 177.396 176.600 -0.061 0.000 1.552 71 E CA 1.425 57.771 56.400 -0.090 0.000 1.969 71 E CB -1.504 28.160 29.700 -0.059 0.000 1.833 71 E HN 0.915 nan 8.360 nan 0.000 0.447 72 G N 0.607 109.403 108.800 -0.007 0.000 3.379 72 G HA2 0.051 4.013 3.960 0.002 0.000 0.253 72 G HA3 0.051 4.013 3.960 0.002 0.000 0.253 72 G C -0.070 174.876 174.900 0.077 0.000 1.262 72 G CA 0.261 45.388 45.100 0.046 0.000 0.959 72 G HN 0.472 nan 8.290 nan 0.000 0.524 73 E N 1.578 121.808 120.200 0.050 0.000 2.465 73 E HA 0.184 4.535 4.350 0.002 0.000 0.260 73 E C 0.899 177.647 176.600 0.247 0.000 0.980 73 E CA -0.287 56.177 56.400 0.107 0.000 0.927 73 E CB 0.467 30.220 29.700 0.088 0.000 0.934 73 E HN 0.336 nan 8.360 nan 0.000 0.459 74 S N 5.193 121.018 115.700 0.209 0.000 2.573 74 S HA -0.061 4.411 4.470 0.002 0.000 0.277 74 S C 1.424 176.276 174.600 0.420 0.000 1.346 74 S CA -0.327 58.010 58.200 0.228 0.000 1.034 74 S CB 0.337 63.527 63.200 -0.017 0.000 0.879 74 S HN 0.818 nan 8.310 nan 0.000 0.528 75 W N 1.696 123.249 121.300 0.423 0.000 2.342 75 W HA -0.210 4.451 4.660 0.002 0.000 0.297 75 W C 1.236 178.006 176.519 0.418 0.000 1.213 75 W CA 1.255 58.878 57.345 0.464 0.000 1.251 75 W CB -1.415 28.143 29.460 0.164 0.000 1.136 75 W HN 0.680 nan 8.180 nan 0.000 0.526 76 Q N 1.162 120.614 119.800 -0.581 0.000 2.061 76 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 76 Q C 1.888 177.827 176.000 -0.101 0.000 0.984 76 Q CA 2.482 57.973 55.803 -0.519 0.000 0.846 76 Q CB -0.620 27.654 28.738 -0.774 0.000 0.902 76 Q HN 0.156 nan 8.270 nan 0.000 0.421 77 D N -0.316 120.059 120.400 -0.042 0.000 2.097 77 D HA -0.157 4.484 4.640 0.002 0.000 0.195 77 D C 1.548 177.888 176.300 0.066 0.000 0.989 77 D CA 0.819 54.826 54.000 0.011 0.000 0.827 77 D CB -0.311 40.515 40.800 0.044 0.000 0.966 77 D HN 0.158 nan 8.370 nan 0.000 0.456 78 F N 1.440 121.452 119.950 0.103 0.000 2.069 78 F HA -0.224 4.305 4.527 0.003 0.000 0.298 78 F C 2.002 177.874 175.800 0.119 0.000 1.113 78 F CA 1.076 59.161 58.000 0.142 0.000 1.214 78 F CB -0.533 38.652 39.000 0.308 0.000 0.978 78 F HN -0.133 nan 8.300 nan 0.000 0.474 79 L N 0.712 121.906 121.223 -0.048 0.000 2.043 79 L HA -0.206 4.135 4.340 0.002 0.000 0.212 79 L C 2.681 179.494 176.870 -0.096 0.000 1.075 79 L CA 1.844 56.616 54.840 -0.113 0.000 0.752 79 L CB -1.375 40.828 42.059 0.240 0.000 0.891 79 L HN 0.178 nan 8.230 nan 0.000 0.432 80 R N -0.295 120.170 120.500 -0.057 0.000 2.082 80 R HA -0.178 4.164 4.340 0.002 0.000 0.234 80 R C 2.134 178.375 176.300 -0.098 0.000 1.136 80 R CA 2.124 58.191 56.100 -0.056 0.000 0.935 80 R CB -0.237 30.024 30.300 -0.065 0.000 0.842 80 R HN 0.497 nan 8.270 nan 0.000 0.430 81 N N 0.089 118.641 118.700 -0.246 0.000 2.142 81 N HA -0.166 4.576 4.740 0.002 0.000 0.186 81 N C 1.655 176.999 175.510 -0.276 0.000 1.023 81 N CA 0.993 53.815 53.050 -0.381 0.000 0.852 81 N CB -0.204 37.684 38.487 -0.998 0.000 0.998 81 N HN 0.303 nan 8.380 nan 0.000 0.424 82 N N 1.128 119.620 118.700 -0.348 0.000 2.061 82 N HA -0.200 4.541 4.740 0.002 0.000 0.193 82 N C 1.677 177.282 175.510 0.158 0.000 1.030 82 N CA 1.513 54.484 53.050 -0.131 0.000 0.856 82 N CB -0.053 38.120 38.487 -0.523 0.000 1.023 82 N HN 0.225 nan 8.380 nan 0.000 0.424 83 A N 1.323 124.219 122.820 0.126 0.000 1.877 83 A HA -0.134 4.188 4.320 0.002 0.000 0.216 83 A C 2.178 179.987 177.584 0.375 0.000 1.186 83 A CA 1.409 53.639 52.037 0.321 0.000 0.620 83 A CB -0.421 18.775 19.000 0.328 0.000 0.822 83 A HN 0.362 nan 8.150 nan 0.000 0.443 84 K N -0.374 120.202 120.400 0.292 0.000 2.097 84 K HA -0.117 4.205 4.320 0.002 0.000 0.206 84 K C 2.419 179.114 176.600 0.159 0.000 1.049 84 K CA 1.423 57.856 56.287 0.245 0.000 0.933 84 K CB -0.218 32.387 32.500 0.175 0.000 0.717 84 K HN 0.458 nan 8.250 nan 0.000 0.442 85 S N 0.482 116.310 115.700 0.214 0.000 2.371 85 S HA -0.128 4.344 4.470 0.002 0.000 0.224 85 S C 1.758 176.619 174.600 0.435 0.000 1.029 85 S CA 0.647 59.023 58.200 0.294 0.000 0.978 85 S CB -0.286 63.091 63.200 0.296 0.000 0.833 85 S HN 0.317 nan 8.310 nan 0.000 0.466 86 F N 2.945 123.045 119.950 0.251 0.000 2.126 86 F HA 0.025 4.553 4.527 0.002 0.000 0.299 86 F C 2.366 178.093 175.800 -0.121 0.000 1.096 86 F CA 1.827 59.781 58.000 -0.076 0.000 1.255 86 F CB -0.828 38.070 39.000 -0.170 0.000 0.997 86 F HN 0.190 nan 8.300 nan 0.000 0.479 87 R N 0.288 120.683 120.500 -0.175 0.000 2.073 87 R HA -0.178 4.164 4.340 0.002 0.000 0.234 87 R C 2.148 178.272 176.300 -0.292 0.000 1.134 87 R CA 1.765 57.623 56.100 -0.404 0.000 0.952 87 R CB -0.373 29.621 30.300 -0.511 0.000 0.850 87 R HN 0.245 nan 8.270 nan 0.000 0.433 88 N N 0.669 119.283 118.700 -0.143 0.000 2.069 88 N HA -0.181 4.561 4.740 0.002 0.000 0.191 88 N C 1.674 177.103 175.510 -0.134 0.000 1.031 88 N CA 1.636 54.611 53.050 -0.125 0.000 0.852 88 N CB -0.525 37.935 38.487 -0.044 0.000 1.018 88 N HN 0.339 nan 8.380 nan 0.000 0.423 89 A N 1.649 124.465 122.820 -0.006 0.000 1.917 89 A HA -0.124 4.197 4.320 0.002 0.000 0.219 89 A C 2.413 179.996 177.584 -0.001 0.000 1.182 89 A CA 1.157 53.256 52.037 0.105 0.000 0.633 89 A CB -0.841 18.288 19.000 0.216 0.000 0.819 89 A HN 0.247 nan 8.150 nan 0.000 0.448 90 L N -1.073 120.021 121.223 -0.214 0.000 2.093 90 L HA -0.121 4.221 4.340 0.002 0.000 0.208 90 L C 2.246 179.041 176.870 -0.125 0.000 1.085 90 L CA 0.943 55.652 54.840 -0.219 0.000 0.755 90 L CB -0.473 41.308 42.059 -0.462 0.000 0.904 90 L HN 0.356 nan 8.230 nan 0.000 0.435 91 L N -0.420 120.698 121.223 -0.175 0.000 2.552 91 L HA -0.053 4.288 4.340 0.002 0.000 0.227 91 L C 2.581 179.361 176.870 -0.149 0.000 1.146 91 L CA 0.540 55.286 54.840 -0.156 0.000 0.858 91 L CB -0.281 41.665 42.059 -0.188 0.000 0.969 91 L HN 0.306 nan 8.230 nan 0.000 0.451 92 S N -1.791 113.816 115.700 -0.154 0.000 2.481 92 S HA -0.046 4.426 4.470 0.002 0.000 0.231 92 S C 0.444 174.802 174.600 -0.403 0.000 0.996 92 S CA 0.200 58.224 58.200 -0.294 0.000 0.942 92 S CB -0.202 62.730 63.200 -0.446 0.000 0.768 92 S HN 0.451 nan 8.310 nan 0.000 0.520 93 H N -0.157 118.897 119.070 -0.027 0.000 2.928 93 H HA 0.532 5.089 4.556 0.002 0.000 0.371 93 H C -0.471 174.846 175.328 -0.019 0.000 1.186 93 H CA -0.981 55.064 56.048 -0.005 0.000 1.134 93 H CB 0.920 30.698 29.762 0.026 0.000 1.824 93 H HN -0.006 nan 8.280 nan 0.000 0.554 94 R N 1.158 121.723 120.500 0.108 0.000 2.585 94 R HA -0.077 4.265 4.340 0.002 0.000 0.275 94 R C -0.526 175.802 176.300 0.046 0.000 1.018 94 R CA 0.529 56.658 56.100 0.047 0.000 1.072 94 R CB 0.013 30.334 30.300 0.036 0.000 0.953 94 R HN 0.837 nan 8.270 nan 0.000 0.419 95 D N 2.095 122.505 120.400 0.015 0.000 2.955 95 D HA -0.194 4.448 4.640 0.002 0.000 0.226 95 D C 1.070 177.382 176.300 0.019 0.000 1.178 95 D CA 1.370 55.373 54.000 0.006 0.000 0.808 95 D CB -1.193 39.608 40.800 0.001 0.000 1.099 95 D HN 0.877 nan 8.370 nan 0.000 0.421 96 G N 0.202 109.027 108.800 0.042 0.000 2.442 96 G HA2 -0.082 3.880 3.960 0.002 0.000 0.219 96 G HA3 -0.082 3.880 3.960 0.002 0.000 0.219 96 G C 1.690 176.654 174.900 0.107 0.000 1.141 96 G CA 1.446 46.599 45.100 0.087 0.000 0.763 96 G HN 0.577 nan 8.290 nan 0.000 0.554 97 A N 0.541 123.376 122.820 0.025 0.000 1.929 97 A HA 0.123 4.445 4.320 0.002 0.000 0.216 97 A C 2.270 179.877 177.584 0.038 0.000 1.176 97 A CA 1.768 53.804 52.037 -0.001 0.000 0.628 97 A CB -0.273 18.676 19.000 -0.085 0.000 0.816 97 A HN 0.347 nan 8.150 nan 0.000 0.444 98 K N -0.348 120.062 120.400 0.016 0.000 2.097 98 K HA -0.075 4.246 4.320 0.002 0.000 0.206 98 K C 1.799 178.406 176.600 0.011 0.000 1.049 98 K CA 1.355 57.650 56.287 0.013 0.000 0.933 98 K CB -0.306 32.194 32.500 -0.001 0.000 0.717 98 K HN 0.279 nan 8.250 nan 0.000 0.442 99 V N 0.977 120.888 119.914 -0.006 0.000 2.392 99 V HA -0.263 3.859 4.120 0.002 0.000 0.249 99 V C 2.062 178.091 176.094 -0.107 0.000 1.059 99 V CA 1.689 63.945 62.300 -0.073 0.000 1.051 99 V CB -0.551 31.198 31.823 -0.123 0.000 0.658 99 V HN 0.407 nan 8.190 nan 0.000 0.455 100 H N -0.886 118.182 119.070 -0.003 0.000 2.495 100 H HA 0.141 4.698 4.556 0.002 0.000 0.287 100 H C 1.100 176.447 175.328 0.031 0.000 1.033 100 H CA 0.139 56.201 56.048 0.024 0.000 1.307 100 H CB -0.051 29.734 29.762 0.037 0.000 1.401 100 H HN 0.299 nan 8.280 nan 0.000 0.555 101 L N 0.575 121.866 121.223 0.114 0.000 2.593 101 L HA -0.079 4.263 4.340 0.002 0.000 0.287 101 L C 1.329 178.237 176.870 0.063 0.000 1.243 101 L CA 0.921 55.810 54.840 0.081 0.000 0.890 101 L CB 0.285 42.375 42.059 0.053 0.000 1.134 101 L HN 0.437 nan 8.230 nan 0.000 0.502 102 G N 2.068 110.908 108.800 0.068 0.000 2.221 102 G HA2 -0.252 3.709 3.960 0.002 0.000 0.265 102 G HA3 -0.252 3.709 3.960 0.002 0.000 0.265 102 G C 0.284 175.211 174.900 0.046 0.000 1.041 102 G CA 0.192 45.324 45.100 0.053 0.000 0.807 102 G HN 0.593 nan 8.290 nan 0.000 0.502 103 T N 0.371 114.963 114.554 0.064 0.000 2.739 103 T HA 0.415 4.766 4.350 0.002 0.000 0.298 103 T C 0.727 175.460 174.700 0.056 0.000 0.929 103 T CA -0.310 61.826 62.100 0.061 0.000 1.014 103 T CB 0.713 69.650 68.868 0.115 0.000 0.914 103 T HN 0.558 nan 8.240 nan 0.000 0.509 104 R N 5.353 125.879 120.500 0.043 0.000 2.288 104 R HA 0.266 4.607 4.340 0.002 0.000 0.330 104 R C -2.474 173.863 176.300 0.062 0.000 1.069 104 R CA -1.343 54.786 56.100 0.048 0.000 0.941 104 R CB -0.153 30.171 30.300 0.039 0.000 0.998 104 R HN 0.271 nan 8.270 nan 0.000 0.452 105 P HA 0.055 nan 4.420 nan 0.000 0.267 105 P C -0.649 176.753 177.300 0.170 0.000 1.205 105 P CA -0.119 63.049 63.100 0.113 0.000 0.765 105 P CB 1.028 32.799 31.700 0.118 0.000 0.828 106 T N -1.519 113.100 114.554 0.110 0.000 2.847 106 T HA 0.160 4.512 4.350 0.002 0.000 0.279 106 T C 1.233 175.876 174.700 -0.095 0.000 0.984 106 T CA -0.591 61.534 62.100 0.041 0.000 0.988 106 T CB 0.837 69.686 68.868 -0.032 0.000 1.040 106 T HN 0.472 nan 8.240 nan 0.000 0.528 107 E N 0.487 120.460 120.200 -0.377 0.000 2.169 107 E HA -0.290 4.062 4.350 0.002 0.000 0.202 107 E C 1.691 177.847 176.600 -0.739 0.000 1.016 107 E CA 1.684 57.499 56.400 -0.974 0.000 0.817 107 E CB -0.106 29.273 29.700 -0.537 0.000 0.736 107 E HN 0.683 nan 8.360 nan 0.000 0.462 108 K N 0.242 120.452 120.400 -0.317 0.000 2.057 108 K HA -0.154 4.168 4.320 0.002 0.000 0.207 108 K C 2.093 178.633 176.600 -0.100 0.000 1.049 108 K CA 1.515 57.691 56.287 -0.185 0.000 0.931 108 K CB -0.108 32.318 32.500 -0.123 0.000 0.714 108 K HN 0.146 nan 8.250 nan 0.000 0.440 109 Q N -0.628 119.163 119.800 -0.016 0.000 2.472 109 Q HA -0.015 4.327 4.340 0.002 0.000 0.208 109 Q C 1.084 177.204 176.000 0.201 0.000 0.958 109 Q CA 0.454 56.297 55.803 0.067 0.000 0.932 109 Q CB 0.013 28.795 28.738 0.073 0.000 1.007 109 Q HN 0.291 nan 8.270 nan 0.000 0.508 110 Y N 0.983 121.271 120.300 -0.020 0.000 2.114 110 Y HA -0.285 4.267 4.550 0.003 0.000 0.282 110 Y C 2.314 178.210 175.900 -0.006 0.000 1.165 110 Y CA 1.445 59.540 58.100 -0.009 0.000 1.148 110 Y CB -0.864 37.590 38.460 -0.010 0.000 0.972 110 Y HN 0.206 nan 8.280 nan 0.000 0.504 111 E N 0.149 120.443 120.200 0.157 0.000 2.055 111 E HA -0.221 4.130 4.350 0.002 0.000 0.209 111 E C 2.110 178.753 176.600 0.072 0.000 1.036 111 E CA 2.849 59.295 56.400 0.078 0.000 0.849 111 E CB -0.652 29.064 29.700 0.027 0.000 0.767 111 E HN 0.414 nan 8.360 nan 0.000 0.461 112 T N 1.049 115.639 114.554 0.060 0.000 2.652 112 T HA -0.155 4.197 4.350 0.002 0.000 0.267 112 T C 2.011 176.780 174.700 0.116 0.000 1.039 112 T CA 1.797 63.953 62.100 0.094 0.000 1.153 112 T CB -0.451 68.442 68.868 0.041 0.000 0.863 112 T HN 0.132 nan 8.240 nan 0.000 0.428 113 L N 0.609 121.892 121.223 0.100 0.000 2.017 113 L HA -0.105 4.237 4.340 0.002 0.000 0.208 113 L C 2.814 179.715 176.870 0.051 0.000 1.073 113 L CA 1.473 56.360 54.840 0.078 0.000 0.745 113 L CB -0.599 41.486 42.059 0.043 0.000 0.894 113 L HN 0.242 nan 8.230 nan 0.000 0.432 114 E N 0.715 120.941 120.200 0.044 0.000 2.118 114 E HA -0.237 4.115 4.350 0.002 0.000 0.195 114 E C 1.956 178.576 176.600 0.033 0.000 0.992 114 E CA 1.490 57.905 56.400 0.026 0.000 0.804 114 E CB -0.115 29.605 29.700 0.033 0.000 0.741 114 E HN 0.347 nan 8.360 nan 0.000 0.458 115 N N -0.174 118.553 118.700 0.045 0.000 2.120 115 N HA -0.180 4.562 4.740 0.002 0.000 0.188 115 N C 1.831 177.360 175.510 0.033 0.000 1.024 115 N CA 1.452 54.522 53.050 0.033 0.000 0.852 115 N CB -0.107 38.393 38.487 0.022 0.000 1.003 115 N HN 0.397 nan 8.380 nan 0.000 0.424 116 Q N 0.781 120.611 119.800 0.050 0.000 2.030 116 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 116 Q C 2.391 178.437 176.000 0.077 0.000 0.986 116 Q CA 1.115 56.967 55.803 0.081 0.000 0.843 116 Q CB -0.213 28.644 28.738 0.199 0.000 0.904 116 Q HN 0.390 nan 8.270 nan 0.000 0.420 117 L N 0.228 121.469 121.223 0.031 0.000 2.012 117 L HA -0.219 4.122 4.340 0.002 0.000 0.210 117 L C 2.617 179.478 176.870 -0.015 0.000 1.073 117 L CA 1.093 55.920 54.840 -0.023 0.000 0.748 117 L CB -0.817 41.220 42.059 -0.037 0.000 0.891 117 L HN 0.241 nan 8.230 nan 0.000 0.431 118 A N 0.081 122.912 122.820 0.019 0.000 1.883 118 A HA -0.292 4.030 4.320 0.002 0.000 0.217 118 A C 2.188 179.807 177.584 0.059 0.000 1.186 118 A CA 1.862 53.916 52.037 0.029 0.000 0.624 118 A CB -0.921 18.104 19.000 0.041 0.000 0.822 118 A HN 0.407 nan 8.150 nan 0.000 0.444 119 F N 0.728 120.636 119.950 -0.071 0.000 2.046 119 F HA -0.185 4.343 4.527 0.003 0.000 0.297 119 F C 1.939 177.727 175.800 -0.021 0.000 1.123 119 F CA 1.893 59.851 58.000 -0.071 0.000 1.199 119 F CB -0.665 38.232 39.000 -0.172 0.000 0.972 119 F HN 0.148 nan 8.300 nan 0.000 0.474 120 L N -0.032 121.023 121.223 -0.279 0.000 2.083 120 L HA -0.229 4.113 4.340 0.002 0.000 0.209 120 L C 2.555 179.328 176.870 -0.162 0.000 1.083 120 L CA 1.887 56.502 54.840 -0.376 0.000 0.752 120 L CB -1.304 40.485 42.059 -0.449 0.000 0.899 120 L HN 0.375 nan 8.230 nan 0.000 0.433 121 T N -3.591 110.897 114.554 -0.111 0.000 2.867 121 T HA -0.159 4.192 4.350 0.002 0.000 0.268 121 T C 1.817 176.477 174.700 -0.067 0.000 1.057 121 T CA 0.604 62.670 62.100 -0.057 0.000 1.136 121 T CB -0.219 68.619 68.868 -0.049 0.000 0.874 121 T HN 0.270 nan 8.240 nan 0.000 0.466 122 Q N 1.411 121.164 119.800 -0.078 0.000 2.061 122 Q HA -0.115 4.227 4.340 0.002 0.000 0.204 122 Q C 2.326 178.274 176.000 -0.088 0.000 0.984 122 Q CA 1.356 57.125 55.803 -0.056 0.000 0.846 122 Q CB -0.568 28.164 28.738 -0.009 0.000 0.902 122 Q HN 0.617 nan 8.270 nan 0.000 0.421 123 Q N -0.594 119.102 119.800 -0.173 0.000 2.515 123 Q HA 0.059 4.401 4.340 0.002 0.000 0.212 123 Q C 0.586 176.482 176.000 -0.173 0.000 0.970 123 Q CA 0.931 56.644 55.803 -0.151 0.000 0.941 123 Q CB 0.422 29.023 28.738 -0.229 0.000 0.998 123 Q HN 0.665 nan 8.270 nan 0.000 0.518 124 G N 0.421 109.126 108.800 -0.158 0.000 2.143 124 G HA2 -0.203 3.759 3.960 0.002 0.000 0.175 124 G HA3 -0.203 3.759 3.960 0.002 0.000 0.175 124 G C -0.325 174.398 174.900 -0.296 0.000 1.004 124 G CA -0.628 44.353 45.100 -0.199 0.000 0.671 124 G HN 0.193 nan 8.290 nan 0.000 0.512 125 F N 2.504 122.270 119.950 -0.306 0.000 2.399 125 F HA 0.533 5.061 4.527 0.001 0.000 0.342 125 F C 1.525 177.200 175.800 -0.209 0.000 1.106 125 F CA 0.257 58.081 58.000 -0.292 0.000 1.196 125 F CB 1.249 40.035 39.000 -0.356 0.000 1.163 125 F HN 0.271 nan 8.300 nan 0.000 0.547 126 S N 4.406 120.099 115.700 -0.012 0.000 2.572 126 S HA 0.057 4.528 4.470 0.002 0.000 0.279 126 S C 1.193 175.761 174.600 -0.053 0.000 1.341 126 S CA -0.916 57.258 58.200 -0.042 0.000 1.043 126 S CB 0.796 63.960 63.200 -0.060 0.000 0.887 126 S HN 0.789 nan 8.310 nan 0.000 0.516 127 L N 1.374 122.545 121.223 -0.087 0.000 2.013 127 L HA -0.167 4.175 4.340 0.002 0.000 0.212 127 L C 2.527 179.272 176.870 -0.208 0.000 1.073 127 L CA 2.732 57.497 54.840 -0.125 0.000 0.753 127 L CB -1.340 40.656 42.059 -0.104 0.000 0.890 127 L HN 1.115 nan 8.230 nan 0.000 0.432 128 E N -0.112 119.943 120.200 -0.242 0.000 2.086 128 E HA -0.285 4.066 4.350 0.002 0.000 0.200 128 E C 1.769 177.994 176.600 -0.625 0.000 1.012 128 E CA 1.988 58.113 56.400 -0.457 0.000 0.812 128 E CB 0.046 29.543 29.700 -0.337 0.000 0.743 128 E HN 0.525 nan 8.360 nan 0.000 0.453 129 N N 0.047 118.579 118.700 -0.280 0.000 2.270 129 N HA -0.063 4.678 4.740 0.002 0.000 0.181 129 N C 1.536 176.951 175.510 -0.158 0.000 1.016 129 N CA 1.062 54.050 53.050 -0.103 0.000 0.870 129 N CB -0.424 38.131 38.487 0.113 0.000 0.979 129 N HN 0.268 nan 8.380 nan 0.000 0.431 130 A N 1.521 124.197 122.820 -0.240 0.000 1.892 130 A HA -0.123 4.199 4.320 0.002 0.000 0.218 130 A C 2.353 179.709 177.584 -0.381 0.000 1.188 130 A CA 1.085 52.820 52.037 -0.503 0.000 0.631 130 A CB -0.922 17.875 19.000 -0.338 0.000 0.822 130 A HN 0.219 nan 8.150 nan 0.000 0.447 131 L N -1.776 119.274 121.223 -0.289 0.000 1.990 131 L HA -0.250 4.092 4.340 0.002 0.000 0.213 131 L C 2.648 179.501 176.870 -0.027 0.000 1.072 131 L CA 1.664 56.394 54.840 -0.184 0.000 0.755 131 L CB -0.605 41.304 42.059 -0.250 0.000 0.889 131 L HN 0.501 nan 8.230 nan 0.000 0.432 132 Y N -0.614 119.634 120.300 -0.087 0.000 2.293 132 Y HA -0.144 4.410 4.550 0.005 0.000 0.291 132 Y C 2.477 178.323 175.900 -0.091 0.000 1.137 132 Y CA 0.448 58.525 58.100 -0.039 0.000 1.202 132 Y CB -1.269 37.193 38.460 0.002 0.000 0.990 132 Y HN 0.163 nan 8.280 nan 0.000 0.537 133 A N 0.110 122.807 122.820 -0.206 0.000 1.872 133 A HA -0.095 4.226 4.320 0.002 0.000 0.214 133 A C 2.344 179.792 177.584 -0.226 0.000 1.187 133 A CA 1.243 52.877 52.037 -0.671 0.000 0.614 133 A CB -1.081 17.101 19.000 -1.363 0.000 0.826 133 A HN 0.392 nan 8.150 nan 0.000 0.442 134 L N -0.380 120.740 121.223 -0.172 0.000 2.012 134 L HA -0.207 4.134 4.340 0.002 0.000 0.210 134 L C 2.973 179.892 176.870 0.082 0.000 1.073 134 L CA 1.751 56.575 54.840 -0.026 0.000 0.748 134 L CB -0.477 41.562 42.059 -0.035 0.000 0.891 134 L HN 0.522 nan 8.230 nan 0.000 0.431 135 S N -0.373 115.408 115.700 0.135 0.000 2.368 135 S HA -0.202 4.270 4.470 0.002 0.000 0.225 135 S C 2.137 176.978 174.600 0.401 0.000 1.030 135 S CA 1.243 59.609 58.200 0.277 0.000 0.999 135 S CB -0.170 63.212 63.200 0.303 0.000 0.844 135 S HN 0.415 nan 8.310 nan 0.000 0.459 136 A N 0.846 123.862 122.820 0.326 0.000 1.902 136 A HA 0.007 4.328 4.320 0.002 0.000 0.217 136 A C 2.375 180.212 177.584 0.421 0.000 1.181 136 A CA 1.826 54.085 52.037 0.369 0.000 0.623 136 A CB -1.082 18.170 19.000 0.421 0.000 0.818 136 A HN 0.479 nan 8.150 nan 0.000 0.443 137 V N -0.127 120.027 119.914 0.399 0.000 2.295 137 V HA -0.174 3.948 4.120 0.002 0.000 0.246 137 V C 2.830 179.156 176.094 0.387 0.000 1.049 137 V CA 2.015 64.558 62.300 0.406 0.000 1.024 137 V CB -1.479 30.535 31.823 0.318 0.000 0.648 137 V HN 0.606 nan 8.190 nan 0.000 0.447 138 G N -1.290 107.664 108.800 0.256 0.000 2.418 138 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 138 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 138 G C 1.342 176.371 174.900 0.215 0.000 1.158 138 G CA 1.079 46.298 45.100 0.198 0.000 0.771 138 G HN 0.625 nan 8.290 nan 0.000 0.545 139 H N -1.287 117.938 119.070 0.259 0.000 2.363 139 H HA 0.068 4.626 4.556 0.004 0.000 0.301 139 H C 2.023 177.500 175.328 0.247 0.000 1.074 139 H CA 1.233 57.414 56.048 0.222 0.000 1.354 139 H CB -0.183 29.689 29.762 0.184 0.000 1.397 139 H HN 0.337 nan 8.280 nan 0.000 0.516 140 F N 1.355 121.479 119.950 0.289 0.000 2.102 140 F HA -0.224 4.305 4.527 0.002 0.000 0.298 140 F C 2.073 178.024 175.800 0.251 0.000 1.105 140 F CA 1.734 59.873 58.000 0.231 0.000 1.239 140 F CB -0.773 38.348 39.000 0.202 0.000 0.991 140 F HN -0.016 nan 8.300 nan 0.000 0.474 141 T N 1.535 116.109 114.554 0.033 0.000 2.708 141 T HA -0.186 4.166 4.350 0.002 0.000 0.266 141 T C 1.905 176.478 174.700 -0.211 0.000 1.037 141 T CA 1.585 63.635 62.100 -0.083 0.000 1.146 141 T CB -0.744 68.258 68.868 0.224 0.000 0.865 141 T HN 0.276 nan 8.240 nan 0.000 0.435 142 L N 1.503 122.683 121.223 -0.071 0.000 2.046 142 L HA 0.089 4.430 4.340 0.002 0.000 0.208 142 L C 2.566 179.383 176.870 -0.088 0.000 1.077 142 L CA 2.023 56.786 54.840 -0.129 0.000 0.747 142 L CB -1.222 40.837 42.059 -0.000 0.000 0.896 142 L HN 0.301 nan 8.230 nan 0.000 0.432 143 G N -1.584 107.212 108.800 -0.007 0.000 2.446 143 G HA2 -0.284 3.678 3.960 0.002 0.000 0.217 143 G HA3 -0.284 3.678 3.960 0.002 0.000 0.217 143 G C 1.591 176.458 174.900 -0.055 0.000 1.168 143 G CA 0.961 46.071 45.100 0.016 0.000 0.771 143 G HN 0.484 nan 8.290 nan 0.000 0.551 144 S N -0.081 115.520 115.700 -0.166 0.000 2.359 144 S HA -0.139 4.333 4.470 0.002 0.000 0.224 144 S C 2.497 176.992 174.600 -0.176 0.000 1.035 144 S CA 1.422 59.511 58.200 -0.185 0.000 1.018 144 S CB -0.312 62.700 63.200 -0.313 0.000 0.876 144 S HN 0.203 nan 8.310 nan 0.000 0.448 145 V N 1.797 121.570 119.914 -0.235 0.000 2.407 145 V HA -0.060 4.061 4.120 0.002 0.000 0.245 145 V C 2.230 178.245 176.094 -0.131 0.000 1.041 145 V CA 0.938 63.104 62.300 -0.224 0.000 1.040 145 V CB -0.688 30.948 31.823 -0.312 0.000 0.671 145 V HN 0.314 nan 8.190 nan 0.000 0.455 146 L N 0.027 121.191 121.223 -0.099 0.000 2.013 146 L HA -0.176 4.166 4.340 0.002 0.000 0.212 146 L C 2.623 179.481 176.870 -0.021 0.000 1.073 146 L CA 1.898 56.709 54.840 -0.048 0.000 0.753 146 L CB -1.388 40.658 42.059 -0.022 0.000 0.890 146 L HN 0.369 nan 8.230 nan 0.000 0.432 147 E N -0.415 119.788 120.200 0.004 0.000 2.072 147 E HA -0.175 4.176 4.350 0.002 0.000 0.191 147 E C 1.830 178.506 176.600 0.127 0.000 0.985 147 E CA 0.988 57.444 56.400 0.093 0.000 0.801 147 E CB -0.024 29.732 29.700 0.093 0.000 0.750 147 E HN 0.486 nan 8.360 nan 0.000 0.452 148 D N 0.704 121.107 120.400 0.004 0.000 2.097 148 D HA -0.140 4.501 4.640 0.002 0.000 0.195 148 D C 2.064 178.359 176.300 -0.007 0.000 0.989 148 D CA 0.980 54.964 54.000 -0.027 0.000 0.827 148 D CB -0.264 40.480 40.800 -0.094 0.000 0.966 148 D HN 0.202 nan 8.370 nan 0.000 0.456 149 Q N -0.018 119.762 119.800 -0.033 0.000 2.050 149 Q HA -0.181 4.161 4.340 0.002 0.000 0.202 149 Q C 2.049 178.035 176.000 -0.023 0.000 0.980 149 Q CA 1.282 57.065 55.803 -0.035 0.000 0.840 149 Q CB -0.028 28.682 28.738 -0.047 0.000 0.898 149 Q HN 0.138 nan 8.270 nan 0.000 0.424 150 E N -0.106 120.076 120.200 -0.030 0.000 2.072 150 E HA -0.179 4.172 4.350 0.002 0.000 0.191 150 E C 1.488 178.016 176.600 -0.119 0.000 0.985 150 E CA 1.339 57.689 56.400 -0.083 0.000 0.801 150 E CB -0.003 29.623 29.700 -0.124 0.000 0.750 150 E HN 0.421 nan 8.360 nan 0.000 0.452 151 H N -0.657 118.382 119.070 -0.052 0.000 2.457 151 H HA -0.023 4.534 4.556 0.002 0.000 0.294 151 H C 1.816 177.114 175.328 -0.050 0.000 1.064 151 H CA 1.270 57.285 56.048 -0.054 0.000 1.330 151 H CB 0.280 29.999 29.762 -0.072 0.000 1.395 151 H HN 0.099 nan 8.280 nan 0.000 0.541 152 Q N 0.055 119.885 119.800 0.051 0.000 2.046 152 Q HA -0.091 4.250 4.340 0.002 0.000 0.200 152 Q C 2.587 178.585 176.000 -0.004 0.000 0.975 152 Q CA 1.013 56.823 55.803 0.012 0.000 0.836 152 Q CB -0.536 28.195 28.738 -0.011 0.000 0.896 152 Q HN 0.371 nan 8.270 nan 0.000 0.428 153 V N 1.138 121.041 119.914 -0.019 0.000 2.307 153 V HA -0.198 3.923 4.120 0.002 0.000 0.245 153 V C 2.368 178.443 176.094 -0.031 0.000 1.045 153 V CA 1.730 64.014 62.300 -0.026 0.000 1.024 153 V CB -1.163 30.640 31.823 -0.034 0.000 0.651 153 V HN 0.312 nan 8.190 nan 0.000 0.449 154 A N 1.345 124.134 122.820 -0.052 0.000 1.902 154 A HA -0.245 4.077 4.320 0.002 0.000 0.217 154 A C 2.255 179.824 177.584 -0.025 0.000 1.181 154 A CA 2.071 54.070 52.037 -0.062 0.000 0.623 154 A CB -0.532 18.384 19.000 -0.139 0.000 0.818 154 A HN 0.735 nan 8.150 nan 0.000 0.443 155 K N -0.196 120.206 120.400 0.003 0.000 2.211 155 K HA -0.141 4.181 4.320 0.002 0.000 0.204 155 K C 0.905 177.509 176.600 0.007 0.000 1.047 155 K CA 1.774 58.073 56.287 0.020 0.000 0.935 155 K CB -0.191 32.329 32.500 0.033 0.000 0.728 155 K HN 0.332 nan 8.250 nan 0.000 0.452 156 E N 1.125 121.324 120.200 -0.001 0.000 2.311 156 E HA 0.045 4.397 4.350 0.002 0.000 0.198 156 E C -0.711 175.885 176.600 -0.006 0.000 1.115 156 E CA 0.004 56.402 56.400 -0.003 0.000 1.140 156 E CB 0.335 30.032 29.700 -0.006 0.000 1.204 156 E HN 0.374 nan 8.360 nan 0.000 0.446 157 E N 0.359 120.555 120.200 -0.007 0.000 3.293 157 E HA 0.189 4.540 4.350 0.002 0.000 0.174 157 E C -0.721 175.875 176.600 -0.006 0.000 0.958 157 E CA -0.167 56.228 56.400 -0.009 0.000 1.352 157 E CB 0.453 30.144 29.700 -0.015 0.000 1.066 157 E HN 0.102 nan 8.360 nan 0.000 0.448 158 R N -0.463 120.037 120.500 -0.001 0.000 3.288 158 R HA 0.373 4.715 4.340 0.002 0.000 0.284 158 R C -1.763 174.542 176.300 0.008 0.000 0.967 158 R CA -1.070 55.032 56.100 0.003 0.000 0.836 158 R CB 0.278 30.580 30.300 0.004 0.000 1.344 158 R HN -0.045 nan 8.270 nan 0.000 0.534 159 E N 0.941 121.147 120.200 0.009 0.000 2.281 159 E HA 0.316 4.668 4.350 0.002 0.000 0.266 159 E C -0.753 175.855 176.600 0.014 0.000 0.893 159 E CA -0.474 55.933 56.400 0.011 0.000 0.798 159 E CB 2.132 31.837 29.700 0.008 0.000 1.245 159 E HN 0.614 nan 8.360 nan 0.000 0.410 165 S N 0.686 116.394 115.700 0.012 0.000 2.415 165 S HA 0.617 5.089 4.470 0.002 0.000 0.313 165 S C 0.558 175.164 174.600 0.010 0.000 1.067 165 S CA -0.657 57.549 58.200 0.010 0.000 1.099 165 S CB 1.253 64.457 63.200 0.008 0.000 0.991 165 S HN 0.364 nan 8.310 nan 0.000 0.491 166 M N 2.228 121.834 119.600 0.011 0.000 2.734 166 M HA 0.610 5.091 4.480 0.002 0.000 0.264 166 M C -2.256 174.049 176.300 0.008 0.000 1.080 166 M CA -2.234 53.074 55.300 0.012 0.000 0.981 166 M CB -0.186 32.424 32.600 0.017 0.000 1.514 166 M HN 0.333 nan 8.290 nan 0.000 0.569 167 P HA 0.418 nan 4.420 nan 0.000 0.284 167 P C -2.449 174.852 177.300 0.001 0.000 1.292 167 P CA -1.288 61.814 63.100 0.004 0.000 0.800 167 P CB -0.325 31.378 31.700 0.004 0.000 1.188 168 P HA -0.074 nan 4.420 nan 0.000 0.213 168 P C 1.634 178.926 177.300 -0.013 0.000 1.170 168 P CA 1.464 64.559 63.100 -0.009 0.000 0.898 168 P CB -0.139 31.555 31.700 -0.011 0.000 0.787 169 L N -1.746 119.469 121.223 -0.014 0.000 2.109 169 L HA -0.100 4.242 4.340 0.002 0.000 0.207 169 L C 2.422 179.279 176.870 -0.021 0.000 1.086 169 L CA 0.709 55.535 54.840 -0.023 0.000 0.760 169 L CB -0.964 41.082 42.059 -0.022 0.000 0.910 169 L HN -0.022 nan 8.230 nan 0.000 0.437 170 L N 0.268 121.488 121.223 -0.005 0.000 2.093 170 L HA -0.150 4.191 4.340 0.002 0.000 0.208 170 L C 2.649 179.528 176.870 0.015 0.000 1.085 170 L CA 1.582 56.428 54.840 0.011 0.000 0.755 170 L CB -0.603 41.469 42.059 0.021 0.000 0.904 170 L HN 0.072 nan 8.230 nan 0.000 0.435 171 R N -0.335 120.169 120.500 0.007 0.000 2.070 171 R HA -0.207 4.135 4.340 0.002 0.000 0.233 171 R C 2.459 178.757 176.300 -0.003 0.000 1.137 171 R CA 2.089 58.194 56.100 0.009 0.000 0.945 171 R CB -0.676 29.626 30.300 0.003 0.000 0.845 171 R HN 0.592 nan 8.270 nan 0.000 0.430 172 Q N -0.693 119.093 119.800 -0.022 0.000 2.152 172 Q HA -0.218 4.124 4.340 0.002 0.000 0.206 172 Q C 1.849 177.804 176.000 -0.075 0.000 0.985 172 Q CA 2.058 57.833 55.803 -0.046 0.000 0.863 172 Q CB -0.243 28.462 28.738 -0.054 0.000 0.904 172 Q HN 0.489 nan 8.270 nan 0.000 0.422 173 A N 0.424 123.196 122.820 -0.080 0.000 1.877 173 A HA -0.180 4.142 4.320 0.002 0.000 0.216 173 A C 1.928 179.445 177.584 -0.111 0.000 1.186 173 A CA 1.477 53.420 52.037 -0.156 0.000 0.620 173 A CB -0.581 18.366 19.000 -0.088 0.000 0.822 173 A HN 0.478 nan 8.150 nan 0.000 0.443 174 I N -0.746 119.857 120.570 0.055 0.000 2.546 174 I HA -0.176 3.996 4.170 0.002 0.000 0.255 174 I C 2.370 178.558 176.117 0.119 0.000 1.163 174 I CA 1.045 62.448 61.300 0.171 0.000 1.457 174 I CB -0.232 37.846 38.000 0.131 0.000 1.092 174 I HN 0.403 nan 8.210 nan 0.000 0.434 175 E N 0.795 121.021 120.200 0.043 0.000 2.047 175 E HA -0.229 4.123 4.350 0.002 0.000 0.191 175 E C 2.228 178.855 176.600 0.045 0.000 0.987 175 E CA 1.046 57.469 56.400 0.038 0.000 0.799 175 E CB -0.087 29.614 29.700 0.001 0.000 0.752 175 E HN 0.398 nan 8.360 nan 0.000 0.449 176 L N 0.143 121.343 121.223 -0.038 0.000 2.013 176 L HA -0.232 4.110 4.340 0.002 0.000 0.212 176 L C 2.061 178.948 176.870 0.028 0.000 1.073 176 L CA 1.330 56.125 54.840 -0.075 0.000 0.753 176 L CB -0.160 41.752 42.059 -0.246 0.000 0.890 176 L HN 0.092 nan 8.230 nan 0.000 0.432 177 F N 0.344 120.317 119.950 0.037 0.000 2.075 177 F HA -0.254 4.273 4.527 0.001 0.000 0.297 177 F C 2.417 178.235 175.800 0.030 0.000 1.113 177 F CA 1.704 59.719 58.000 0.025 0.000 1.218 177 F CB -1.048 37.950 39.000 -0.002 0.000 0.984 177 F HN 0.256 nan 8.300 nan 0.000 0.472 178 D N -1.058 119.487 120.400 0.242 0.000 2.158 178 D HA -0.271 4.370 4.640 0.002 0.000 0.197 178 D C 2.113 178.492 176.300 0.131 0.000 0.995 178 D CA 1.734 55.820 54.000 0.143 0.000 0.846 178 D CB -0.238 40.629 40.800 0.111 0.000 0.941 178 D HN 0.437 nan 8.370 nan 0.000 0.456 179 H N -0.599 118.506 119.070 0.059 0.000 2.363 179 H HA 0.014 4.571 4.556 0.002 0.000 0.301 179 H C 2.024 177.378 175.328 0.044 0.000 1.074 179 H CA 2.188 58.258 56.048 0.036 0.000 1.354 179 H CB 0.053 29.824 29.762 0.016 0.000 1.397 179 H HN 0.321 nan 8.280 nan 0.000 0.516 180 Q N -0.836 118.988 119.800 0.038 0.000 2.391 180 Q HA 0.269 4.611 4.340 0.002 0.000 0.243 180 Q C 1.000 177.032 176.000 0.053 0.000 0.874 180 Q CA 0.318 56.117 55.803 -0.007 0.000 0.950 180 Q CB 1.157 29.974 28.738 0.131 0.000 1.103 180 Q HN 0.465 nan 8.270 nan 0.000 0.544 181 G N 1.275 110.153 108.800 0.129 0.000 2.584 181 G HA2 -0.301 3.660 3.960 0.002 0.000 0.229 181 G HA3 -0.301 3.660 3.960 0.002 0.000 0.229 181 G C 0.599 175.583 174.900 0.139 0.000 1.320 181 G CA 0.334 45.492 45.100 0.097 0.000 0.891 181 G HN 0.705 nan 8.290 nan 0.000 0.573 182 A N -0.946 121.905 122.820 0.053 0.000 2.072 182 A HA 0.308 4.630 4.320 0.002 0.000 0.216 182 A C 2.022 179.693 177.584 0.144 0.000 1.156 182 A CA 2.054 54.127 52.037 0.061 0.000 0.701 182 A CB -0.293 18.687 19.000 -0.033 0.000 0.816 182 A HN 0.790 nan 8.150 nan 0.000 0.458 183 E N 0.058 120.332 120.200 0.123 0.000 2.047 183 E HA -0.121 4.230 4.350 0.002 0.000 0.191 183 E C -0.738 176.006 176.600 0.239 0.000 0.987 183 E CA 1.150 57.654 56.400 0.174 0.000 0.799 183 E CB -0.517 29.244 29.700 0.101 0.000 0.752 183 E HN 0.390 nan 8.360 nan 0.000 0.449 184 P HA -0.169 nan 4.420 nan 0.000 0.215 184 P C 1.056 178.480 177.300 0.207 0.000 1.157 184 P CA 2.120 65.321 63.100 0.169 0.000 0.874 184 P CB -0.136 31.640 31.700 0.127 0.000 0.790 185 A N -0.898 122.065 122.820 0.239 0.000 1.883 185 A HA -0.228 4.094 4.320 0.002 0.000 0.217 185 A C 2.153 179.943 177.584 0.344 0.000 1.186 185 A CA 1.682 53.884 52.037 0.274 0.000 0.624 185 A CB -1.899 17.305 19.000 0.339 0.000 0.822 185 A HN 0.187 nan 8.150 nan 0.000 0.444 186 F N 0.707 120.788 119.950 0.220 0.000 2.095 186 F HA -0.174 4.355 4.527 0.002 0.000 0.298 186 F C 1.840 177.829 175.800 0.316 0.000 1.104 186 F CA 1.913 60.063 58.000 0.251 0.000 1.232 186 F CB -0.411 38.615 39.000 0.044 0.000 0.987 186 F HN 0.143 nan 8.300 nan 0.000 0.475 187 L N -0.635 120.576 121.223 -0.021 0.000 2.093 187 L HA -0.213 4.128 4.340 0.002 0.000 0.208 187 L C 2.526 179.342 176.870 -0.090 0.000 1.085 187 L CA 1.780 56.533 54.840 -0.145 0.000 0.755 187 L CB -0.982 41.107 42.059 0.050 0.000 0.904 187 L HN 0.276 nan 8.230 nan 0.000 0.435 188 H N -0.272 118.768 119.070 -0.049 0.000 2.363 188 H HA -0.064 4.493 4.556 0.002 0.000 0.301 188 H C 2.163 177.417 175.328 -0.123 0.000 1.074 188 H CA 1.408 57.419 56.048 -0.062 0.000 1.354 188 H CB -0.063 29.688 29.762 -0.018 0.000 1.397 188 H HN 0.204 nan 8.280 nan 0.000 0.516 189 G N 0.850 109.678 108.800 0.047 0.000 2.446 189 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 189 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 189 G C 1.640 176.223 174.900 -0.528 0.000 1.168 189 G CA 0.990 45.939 45.100 -0.251 0.000 0.771 189 G HN 0.398 nan 8.290 nan 0.000 0.551 190 L N 0.770 121.814 121.223 -0.299 0.000 1.989 190 L HA -0.033 4.309 4.340 0.002 0.000 0.211 190 L C 2.627 179.334 176.870 -0.272 0.000 1.071 190 L CA 2.624 57.307 54.840 -0.260 0.000 0.749 190 L CB -0.828 41.010 42.059 -0.367 0.000 0.890 190 L HN 0.317 nan 8.230 nan 0.000 0.431 191 E N -0.939 119.089 120.200 -0.287 0.000 2.153 191 E HA -0.154 4.197 4.350 0.002 0.000 0.194 191 E C 2.159 178.563 176.600 -0.327 0.000 0.988 191 E CA 1.386 57.617 56.400 -0.282 0.000 0.811 191 E CB -0.128 29.389 29.700 -0.305 0.000 0.746 191 E HN 0.547 nan 8.360 nan 0.000 0.466 192 S N 0.046 115.515 115.700 -0.385 0.000 2.368 192 S HA -0.140 4.331 4.470 0.002 0.000 0.225 192 S C 1.880 176.253 174.600 -0.378 0.000 1.030 192 S CA 1.075 59.072 58.200 -0.338 0.000 0.999 192 S CB -0.311 62.723 63.200 -0.277 0.000 0.844 192 S HN 0.250 nan 8.310 nan 0.000 0.459 193 L N 1.234 122.171 121.223 -0.476 0.000 1.989 193 L HA -0.141 4.200 4.340 0.002 0.000 0.211 193 L C 2.322 178.558 176.870 -1.057 0.000 1.071 193 L CA 1.006 55.386 54.840 -0.767 0.000 0.749 193 L CB -0.662 41.051 42.059 -0.577 0.000 0.890 193 L HN 0.289 nan 8.230 nan 0.000 0.431 194 I N -0.305 119.971 120.570 -0.490 0.000 2.118 194 I HA -0.278 3.894 4.170 0.002 0.000 0.241 194 I C 2.789 178.886 176.117 -0.034 0.000 1.070 194 I CA 1.511 62.750 61.300 -0.102 0.000 1.327 194 I CB -1.250 36.725 38.000 -0.042 0.000 1.034 194 I HN 0.345 nan 8.210 nan 0.000 0.405 195 R N 1.004 121.425 120.500 -0.131 0.000 2.091 195 R HA -0.098 4.243 4.340 0.002 0.000 0.238 195 R C 2.395 178.667 176.300 -0.047 0.000 1.136 195 R CA 1.337 57.396 56.100 -0.067 0.000 0.959 195 R CB -1.753 28.480 30.300 -0.112 0.000 0.856 195 R HN 0.463 nan 8.270 nan 0.000 0.437 196 G N 0.899 109.589 108.800 -0.183 0.000 2.505 196 G HA2 -0.263 3.698 3.960 0.002 0.000 0.220 196 G HA3 -0.263 3.698 3.960 0.002 0.000 0.220 196 G C 1.157 176.076 174.900 0.031 0.000 1.145 196 G CA 0.812 45.823 45.100 -0.149 0.000 0.761 196 G HN 0.204 nan 8.290 nan 0.000 0.571 197 F N 1.193 121.262 119.950 0.197 0.000 2.186 197 F HA 0.087 4.616 4.527 0.002 0.000 0.299 197 F C 2.682 178.599 175.800 0.196 0.000 1.090 197 F CA 0.944 59.093 58.000 0.248 0.000 1.307 197 F CB -0.812 38.448 39.000 0.434 0.000 1.019 197 F HN 0.256 nan 8.300 nan 0.000 0.489 198 E N 0.132 120.622 120.200 0.484 0.000 2.077 198 E HA -0.158 4.193 4.350 0.002 0.000 0.193 198 E C 2.395 179.085 176.600 0.149 0.000 0.989 198 E CA 1.517 58.124 56.400 0.345 0.000 0.800 198 E CB -0.399 29.477 29.700 0.293 0.000 0.746 198 E HN 0.182 nan 8.360 nan 0.000 0.452 199 V N 0.966 120.949 119.914 0.114 0.000 2.307 199 V HA -0.284 3.837 4.120 0.002 0.000 0.245 199 V C 2.403 178.527 176.094 0.049 0.000 1.045 199 V CA 1.950 64.286 62.300 0.059 0.000 1.024 199 V CB -0.493 31.353 31.823 0.038 0.000 0.651 199 V HN 0.208 nan 8.190 nan 0.000 0.449 200 Q N -0.745 119.103 119.800 0.081 0.000 2.096 200 Q HA -0.249 4.092 4.340 0.002 0.000 0.204 200 Q C 2.133 178.133 176.000 -0.000 0.000 0.982 200 Q CA 2.021 57.867 55.803 0.072 0.000 0.850 200 Q CB -0.282 28.553 28.738 0.162 0.000 0.901 200 Q HN 0.527 nan 8.270 nan 0.000 0.422 201 L N -0.310 120.879 121.223 -0.058 0.000 2.109 201 L HA -0.131 4.211 4.340 0.002 0.000 0.207 201 L C 2.310 179.096 176.870 -0.140 0.000 1.086 201 L CA 2.223 56.931 54.840 -0.219 0.000 0.760 201 L CB -0.715 41.073 42.059 -0.452 0.000 0.910 201 L HN 0.435 nan 8.230 nan 0.000 0.437 202 T N -2.231 112.285 114.554 -0.063 0.000 2.857 202 T HA 0.127 4.478 4.350 0.002 0.000 0.266 202 T C 1.263 175.943 174.700 -0.032 0.000 1.048 202 T CA 0.395 62.471 62.100 -0.040 0.000 1.139 202 T CB -0.862 68.002 68.868 -0.006 0.000 0.874 202 T HN 0.398 nan 8.240 nan 0.000 0.455 203 A N 0.000 122.808 122.820 -0.020 0.000 2.254 203 A HA 0.000 4.321 4.320 0.002 0.000 0.244 203 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 203 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486