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 1yzh_1_B DATA FIRST_RESID 6 DATA SEQUENCE RKGATELLEA NPQYVVLNPL EAKAKWRDLF GNDNPIHVEV GSGKGAFVSG DATA SEQUENCE XAKQNPDINY IGIDIQKSVL SYALDKVLEV GVPNIKLLWV DGSDLTDYFE DATA SEQUENCE DGEIDRLYLN FSDPWPKKRH EKRRLTYKTF LDTFKRILPE NGEIHFKTDN DATA SEQUENCE RGLFEYSLVS FSQYGXKLNG VWLDLHASDF EGNVXTEYEQ KFSNKGQVIY DATA SEQUENCE RVEAEF 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.275 176.300 -0.041 0.000 0.893 6 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 6 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 7 K N 1.714 122.084 120.400 -0.051 0.000 2.285 7 K HA 0.258 4.596 4.320 0.031 0.000 0.255 7 K C 0.457 177.017 176.600 -0.067 0.000 1.000 7 K CA 0.590 56.846 56.287 -0.051 0.000 0.887 7 K CB 0.162 32.633 32.500 -0.049 0.000 0.997 7 K HN 0.276 nan 8.250 nan 0.000 0.510 8 G N 0.135 108.900 108.800 -0.058 0.000 2.380 8 G HA2 0.162 4.141 3.960 0.031 0.000 0.242 8 G HA3 0.162 4.141 3.960 0.031 0.000 0.242 8 G C 0.995 175.841 174.900 -0.090 0.000 1.298 8 G CA 0.174 45.234 45.100 -0.066 0.000 0.878 8 G HN 0.682 nan 8.290 nan 0.000 0.542 9 A N 2.575 125.333 122.820 -0.104 0.000 1.869 9 A HA -0.143 4.195 4.320 0.031 0.000 0.218 9 A C 2.574 180.080 177.584 -0.130 0.000 1.203 9 A CA 2.637 54.597 52.037 -0.130 0.000 0.638 9 A CB -1.110 17.817 19.000 -0.123 0.000 0.831 9 A HN 0.634 nan 8.150 nan 0.000 0.450 10 T N -0.243 114.229 114.554 -0.137 0.000 2.720 10 T HA -0.139 4.229 4.350 0.031 0.000 0.268 10 T C 1.813 176.455 174.700 -0.096 0.000 1.037 10 T CA 1.848 63.861 62.100 -0.145 0.000 1.144 10 T CB -0.331 68.449 68.868 -0.146 0.000 0.864 10 T HN 0.592 nan 8.240 nan 0.000 0.444 11 E N 1.012 121.165 120.200 -0.078 0.000 2.051 11 E HA -0.023 4.346 4.350 0.031 0.000 0.192 11 E C 2.179 178.749 176.600 -0.050 0.000 0.991 11 E CA 0.798 57.164 56.400 -0.056 0.000 0.799 11 E CB -0.547 29.123 29.700 -0.049 0.000 0.748 11 E HN 0.402 nan 8.360 nan 0.000 0.449 12 L N -0.190 120.996 121.223 -0.062 0.000 2.017 12 L HA -0.197 4.162 4.340 0.031 0.000 0.208 12 L C 2.096 178.946 176.870 -0.034 0.000 1.073 12 L CA 0.507 55.316 54.840 -0.053 0.000 0.745 12 L CB -0.397 41.614 42.059 -0.081 0.000 0.894 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 L N -0.014 121.181 121.223 -0.047 0.000 1.970 13 L HA -0.242 4.117 4.340 0.031 0.000 0.212 13 L C 2.533 179.401 176.870 -0.003 0.000 1.071 13 L CA 1.788 56.615 54.840 -0.021 0.000 0.751 13 L CB -0.915 41.111 42.059 -0.055 0.000 0.889 13 L HN 0.239 nan 8.230 nan 0.000 0.432 14 E N -0.947 119.239 120.200 -0.023 0.000 2.160 14 E HA -0.217 4.151 4.350 0.031 0.000 0.195 14 E C 1.985 178.582 176.600 -0.005 0.000 0.991 14 E CA 1.101 57.493 56.400 -0.013 0.000 0.810 14 E CB -0.228 29.457 29.700 -0.025 0.000 0.742 14 E HN 0.511 nan 8.360 nan 0.000 0.466 15 A N 0.789 123.605 122.820 -0.007 0.000 2.239 15 A HA -0.041 4.298 4.320 0.031 0.000 0.209 15 A C 0.912 178.504 177.584 0.013 0.000 1.171 15 A CA 0.471 52.507 52.037 -0.002 0.000 0.768 15 A CB 0.131 19.127 19.000 -0.007 0.000 0.790 15 A HN 0.097 nan 8.150 nan 0.000 0.478 16 N N -0.078 118.640 118.700 0.030 0.000 2.644 16 N HA 0.133 4.891 4.740 0.031 0.000 0.313 16 N C -2.359 173.188 175.510 0.061 0.000 1.863 16 N CA -0.840 52.248 53.050 0.063 0.000 0.918 16 N CB 1.024 39.582 38.487 0.118 0.000 1.320 16 N HN 0.261 nan 8.380 nan 0.000 0.490 17 P HA -0.148 nan 4.420 nan 0.000 0.230 17 P C 1.413 178.691 177.300 -0.036 0.000 1.158 17 P CA 0.948 64.047 63.100 -0.000 0.000 0.769 17 P CB 0.344 32.032 31.700 -0.020 0.000 0.807 18 Q N -0.859 118.891 119.800 -0.084 0.000 2.437 18 Q HA -0.141 4.217 4.340 0.031 0.000 0.210 18 Q C 0.893 176.711 176.000 -0.303 0.000 0.972 18 Q CA 1.423 57.096 55.803 -0.215 0.000 0.903 18 Q CB -0.758 27.799 28.738 -0.302 0.000 0.967 18 Q HN 0.361 nan 8.270 nan 0.000 0.486 19 Y N -0.120 120.189 120.300 0.015 0.000 2.652 19 Y HA 0.221 4.789 4.550 0.029 0.000 0.275 19 Y C 0.871 176.810 175.900 0.066 0.000 1.133 19 Y CA -0.030 58.095 58.100 0.041 0.000 1.246 19 Y CB 1.550 40.041 38.460 0.053 0.000 1.334 19 Y HN 0.023 nan 8.280 nan 0.000 0.493 20 V N 1.137 121.183 119.914 0.219 0.000 2.435 20 V HA 0.659 4.798 4.120 0.031 0.000 0.290 20 V C -0.772 175.407 176.094 0.141 0.000 1.030 20 V CA -0.727 61.684 62.300 0.186 0.000 0.881 20 V CB 1.451 33.369 31.823 0.159 0.000 0.983 20 V HN -0.111 nan 8.190 nan 0.000 0.445 21 V N 7.136 127.161 119.914 0.184 0.000 2.394 21 V HA 0.417 4.556 4.120 0.031 0.000 0.282 21 V C 0.654 176.883 176.094 0.226 0.000 1.031 21 V CA -0.290 62.098 62.300 0.147 0.000 0.881 21 V CB 1.378 33.283 31.823 0.137 0.000 0.982 21 V HN 0.932 nan 8.190 nan 0.000 0.451 22 L N 4.313 125.660 121.223 0.206 0.000 2.766 22 L HA 0.359 4.717 4.340 0.031 0.000 0.242 22 L C 0.232 177.335 176.870 0.388 0.000 1.136 22 L CA 0.052 55.084 54.840 0.321 0.000 0.933 22 L CB 0.114 42.295 42.059 0.204 0.000 1.241 22 L HN 0.952 nan 8.230 nan 0.000 0.522 23 N N -3.641 115.226 118.700 0.278 0.000 2.710 23 N HA 0.324 5.083 4.740 0.031 0.000 0.257 23 N C -2.640 172.962 175.510 0.154 0.000 1.327 23 N CA -1.276 51.915 53.050 0.235 0.000 0.861 23 N CB 1.186 39.755 38.487 0.137 0.000 1.532 23 N HN -0.389 nan 8.380 nan 0.000 0.499 24 P HA -0.120 nan 4.420 nan 0.000 0.216 24 P C 1.469 178.658 177.300 -0.185 0.000 1.153 24 P CA 0.381 63.288 63.100 -0.321 0.000 0.848 24 P CB 0.231 31.558 31.700 -0.623 0.000 0.787 25 L N 0.689 121.835 121.223 -0.129 0.000 1.997 25 L HA -0.230 4.129 4.340 0.031 0.000 0.216 25 L C 1.789 178.580 176.870 -0.132 0.000 1.074 25 L CA 2.359 57.134 54.840 -0.109 0.000 0.763 25 L CB -1.303 40.713 42.059 -0.072 0.000 0.890 25 L HN -0.023 nan 8.230 nan 0.000 0.434 26 E N -0.641 119.482 120.200 -0.128 0.000 2.401 26 E HA -0.094 4.275 4.350 0.031 0.000 0.199 26 E C 1.763 178.141 176.600 -0.370 0.000 1.023 26 E CA 1.054 57.338 56.400 -0.194 0.000 0.859 26 E CB 0.008 29.621 29.700 -0.145 0.000 0.780 26 E HN 0.639 nan 8.360 nan 0.000 0.523 27 A N 0.228 122.837 122.820 -0.353 0.000 1.963 27 A HA 0.120 4.458 4.320 0.031 0.000 0.211 27 A C 0.878 178.156 177.584 -0.510 0.000 1.380 27 A CA -0.087 51.581 52.037 -0.615 0.000 0.690 27 A CB -0.052 18.906 19.000 -0.069 0.000 1.060 27 A HN 0.056 nan 8.150 nan 0.000 0.498 28 K N 0.298 120.589 120.400 -0.182 0.000 2.447 28 K HA 0.310 4.648 4.320 0.031 0.000 0.281 28 K C 0.635 177.229 176.600 -0.010 0.000 1.031 28 K CA 0.660 56.931 56.287 -0.027 0.000 1.019 28 K CB 0.046 32.523 32.500 -0.038 0.000 0.918 28 K HN 1.192 nan 8.250 nan 0.000 0.476 29 A N 4.007 126.897 122.820 0.116 0.000 3.153 29 A HA -0.226 4.113 4.320 0.031 0.000 0.265 29 A C 0.559 178.182 177.584 0.065 0.000 1.212 29 A CA 1.930 54.033 52.037 0.110 0.000 1.018 29 A CB -1.514 17.522 19.000 0.059 0.000 1.130 29 A HN 0.901 nan 8.150 nan 0.000 0.873 30 K N -2.300 118.083 120.400 -0.029 0.000 2.402 30 K HA 0.200 4.538 4.320 0.031 0.000 0.204 30 K C 1.028 177.598 176.600 -0.051 0.000 1.056 30 K CA 0.133 56.364 56.287 -0.094 0.000 1.069 30 K CB 0.092 32.459 32.500 -0.222 0.000 0.888 30 K HN 0.639 nan 8.250 nan 0.000 0.546 31 W N 2.656 124.048 121.300 0.153 0.000 2.379 31 W HA -0.138 4.542 4.660 0.033 0.000 0.307 31 W C 2.299 179.010 176.519 0.320 0.000 1.200 31 W CA 1.033 58.523 57.345 0.242 0.000 1.297 31 W CB 0.064 29.752 29.460 0.380 0.000 1.140 31 W HN 0.076 nan 8.180 nan 0.000 0.507 32 R N 0.146 120.932 120.500 0.475 0.000 2.152 32 R HA -0.124 4.235 4.340 0.031 0.000 0.232 32 R C 1.203 177.657 176.300 0.256 0.000 1.117 32 R CA 1.761 58.080 56.100 0.365 0.000 0.981 32 R CB -1.008 29.430 30.300 0.230 0.000 0.870 32 R HN 0.115 nan 8.270 nan 0.000 0.451 33 D N 1.533 122.031 120.400 0.164 0.000 2.144 33 D HA -0.088 4.570 4.640 0.031 0.000 0.199 33 D C 2.160 178.491 176.300 0.052 0.000 0.984 33 D CA 1.062 55.111 54.000 0.081 0.000 0.834 33 D CB -0.131 40.684 40.800 0.026 0.000 0.955 33 D HN 0.250 nan 8.370 nan 0.000 0.465 34 L N -0.515 120.719 121.223 0.019 0.000 2.056 34 L HA -0.131 4.228 4.340 0.031 0.000 0.207 34 L C 2.280 179.110 176.870 -0.066 0.000 1.078 34 L CA 0.825 55.606 54.840 -0.097 0.000 0.749 34 L CB -0.341 41.565 42.059 -0.254 0.000 0.901 34 L HN -0.054 nan 8.230 nan 0.000 0.433 35 F N -0.040 120.003 119.950 0.154 0.000 2.367 35 F HA 0.092 4.640 4.527 0.034 0.000 0.298 35 F C 1.958 177.805 175.800 0.079 0.000 1.094 35 F CA 0.944 59.025 58.000 0.135 0.000 1.409 35 F CB -0.595 38.500 39.000 0.159 0.000 1.064 35 F HN 0.182 nan 8.300 nan 0.000 0.528 36 G N 1.056 109.994 108.800 0.230 0.000 2.160 36 G HA2 -0.302 3.677 3.960 0.031 0.000 0.251 36 G HA3 -0.302 3.677 3.960 0.031 0.000 0.251 36 G C -0.066 174.908 174.900 0.124 0.000 1.008 36 G CA 0.421 45.603 45.100 0.136 0.000 0.724 36 G HN 0.597 nan 8.290 nan 0.000 0.514 37 N N -1.977 116.812 118.700 0.147 0.000 3.106 37 N HA 0.355 5.114 4.740 0.031 0.000 0.253 37 N C -1.096 174.459 175.510 0.076 0.000 1.506 37 N CA -0.785 52.319 53.050 0.089 0.000 0.876 37 N CB 0.667 39.191 38.487 0.063 0.000 1.452 37 N HN -0.156 nan 8.380 nan 0.000 0.542 38 D N -0.277 120.144 120.400 0.035 0.000 2.424 38 D HA 0.159 4.817 4.640 0.031 0.000 0.220 38 D C -0.399 175.887 176.300 -0.024 0.000 1.150 38 D CA -0.085 53.928 54.000 0.022 0.000 0.831 38 D CB -0.051 40.765 40.800 0.026 0.000 0.981 38 D HN 0.387 nan 8.370 nan 0.000 0.500 39 N N 2.074 120.735 118.700 -0.065 0.000 2.374 39 N HA 0.051 4.810 4.740 0.031 0.000 0.241 39 N C -2.482 172.913 175.510 -0.192 0.000 1.262 39 N CA -0.918 52.051 53.050 -0.135 0.000 0.880 39 N CB 0.465 38.846 38.487 -0.177 0.000 1.105 39 N HN -0.128 nan 8.380 nan 0.000 0.438 40 P HA 0.033 nan 4.420 nan 0.000 0.266 40 P C -0.678 176.387 177.300 -0.390 0.000 1.195 40 P CA 0.505 63.464 63.100 -0.236 0.000 0.768 40 P CB 0.530 32.095 31.700 -0.225 0.000 0.838 41 I N 3.485 123.908 120.570 -0.245 0.000 2.330 41 I HA 0.232 4.421 4.170 0.031 0.000 0.289 41 I C 0.510 176.572 176.117 -0.091 0.000 1.001 41 I CA -0.329 60.794 61.300 -0.295 0.000 1.193 41 I CB 0.408 38.294 38.000 -0.189 0.000 1.345 41 I HN 0.335 nan 8.210 nan 0.000 0.461 42 H N 5.202 124.047 119.070 -0.376 0.000 2.476 42 H HA 0.528 5.102 4.556 0.030 0.000 0.328 42 H C -0.873 174.429 175.328 -0.044 0.000 1.073 42 H CA -1.029 54.897 56.048 -0.203 0.000 1.229 42 H CB 2.349 32.011 29.762 -0.166 0.000 1.432 42 H HN 0.231 nan 8.280 nan 0.000 0.477 43 V N 3.347 123.312 119.914 0.085 0.000 2.495 43 V HA 0.116 4.254 4.120 0.031 0.000 0.298 43 V C -0.016 176.176 176.094 0.164 0.000 1.031 43 V CA -0.681 61.639 62.300 0.034 0.000 0.871 43 V CB 1.850 33.523 31.823 -0.249 0.000 0.988 43 V HN 0.772 nan 8.190 nan 0.000 0.432 44 E N 3.127 123.458 120.200 0.217 0.000 2.151 44 E HA 0.493 4.862 4.350 0.031 0.000 0.275 44 E C -1.178 175.487 176.600 0.109 0.000 0.936 44 E CA -0.471 56.056 56.400 0.211 0.000 0.777 44 E CB 2.097 31.971 29.700 0.290 0.000 1.108 44 E HN 0.571 nan 8.360 nan 0.000 0.401 45 V N 3.921 123.861 119.914 0.042 0.000 2.383 45 V HA 0.645 4.783 4.120 0.031 0.000 0.275 45 V C 0.240 176.368 176.094 0.057 0.000 1.036 45 V CA 0.770 63.098 62.300 0.046 0.000 0.889 45 V CB 0.402 32.249 31.823 0.040 0.000 0.985 45 V HN 0.909 nan 8.190 nan 0.000 0.459 46 G N 4.584 113.431 108.800 0.077 0.000 2.638 46 G HA2 -0.182 3.797 3.960 0.031 0.000 0.269 46 G HA3 -0.182 3.797 3.960 0.031 0.000 0.269 46 G C 0.374 175.330 174.900 0.093 0.000 1.141 46 G CA 0.187 45.335 45.100 0.080 0.000 1.081 46 G HN 1.167 nan 8.290 nan 0.000 0.527 47 S N -0.309 115.458 115.700 0.113 0.000 2.522 47 S HA 0.354 4.843 4.470 0.031 0.000 0.227 47 S C 2.406 177.075 174.600 0.116 0.000 0.986 47 S CA 1.268 59.546 58.200 0.130 0.000 0.929 47 S CB -0.166 63.124 63.200 0.150 0.000 0.769 47 S HN 2.352 nan 8.310 nan 0.000 0.529 48 G N 2.512 111.374 108.800 0.103 0.000 2.634 48 G HA2 -0.373 3.606 3.960 0.031 0.000 0.309 48 G HA3 -0.373 3.606 3.960 0.031 0.000 0.309 48 G C 0.482 175.442 174.900 0.100 0.000 1.265 48 G CA 0.615 45.768 45.100 0.089 0.000 0.998 48 G HN 0.402 nan 8.290 nan 0.000 0.551 49 K N 2.143 122.589 120.400 0.077 0.000 2.525 49 K HA 0.261 4.600 4.320 0.031 0.000 0.192 49 K C 1.873 178.522 176.600 0.081 0.000 1.029 49 K CA 1.027 57.367 56.287 0.088 0.000 1.029 49 K CB -0.190 32.333 32.500 0.038 0.000 0.814 49 K HN 1.843 nan 8.250 nan 0.000 0.503 50 G N 0.658 109.509 108.800 0.084 0.000 2.176 50 G HA2 -0.360 3.619 3.960 0.031 0.000 0.253 50 G HA3 -0.360 3.619 3.960 0.031 0.000 0.253 50 G C 1.004 175.929 174.900 0.042 0.000 0.979 50 G CA 0.379 45.521 45.100 0.070 0.000 0.641 50 G HN 0.376 nan 8.290 nan 0.000 0.530 51 A N -0.119 122.731 122.820 0.049 0.000 1.892 51 A HA 0.150 4.489 4.320 0.031 0.000 0.218 51 A C 1.995 179.592 177.584 0.022 0.000 1.188 51 A CA 2.317 54.367 52.037 0.023 0.000 0.631 51 A CB -0.507 18.509 19.000 0.028 0.000 0.822 51 A HN 1.276 nan 8.150 nan 0.000 0.447 52 F N 1.130 121.051 119.950 -0.048 0.000 2.075 52 F HA -0.182 4.363 4.527 0.030 0.000 0.297 52 F C 2.370 178.065 175.800 -0.174 0.000 1.113 52 F CA 2.381 60.331 58.000 -0.083 0.000 1.218 52 F CB -0.395 38.585 39.000 -0.033 0.000 0.984 52 F HN 0.112 nan 8.300 nan 0.000 0.472 53 V N -0.729 119.138 119.914 -0.078 0.000 2.358 53 V HA -0.208 3.931 4.120 0.031 0.000 0.246 53 V C 2.461 178.336 176.094 -0.364 0.000 1.047 53 V CA 1.819 63.967 62.300 -0.253 0.000 1.035 53 V CB -1.858 29.975 31.823 0.017 0.000 0.658 53 V HN 0.511 nan 8.190 nan 0.000 0.452 54 S N 1.810 117.384 115.700 -0.209 0.000 2.382 54 S HA 0.081 4.570 4.470 0.031 0.000 0.228 54 S C 1.509 175.959 174.600 -0.250 0.000 1.027 54 S CA 0.691 58.778 58.200 -0.189 0.000 0.991 54 S CB -1.345 61.783 63.200 -0.120 0.000 0.823 54 S HN 0.992 nan 8.310 nan 0.000 0.469 58 K N 0.511 120.824 120.400 -0.144 0.000 2.026 58 K HA -0.155 4.184 4.320 0.031 0.000 0.208 58 K C 2.096 178.650 176.600 -0.076 0.000 1.048 58 K CA 2.042 58.278 56.287 -0.085 0.000 0.929 58 K CB -0.183 32.261 32.500 -0.094 0.000 0.713 58 K HN 0.529 nan 8.250 nan 0.000 0.439 59 Q N 0.178 119.906 119.800 -0.120 0.000 2.124 59 Q HA -0.131 4.227 4.340 0.031 0.000 0.202 59 Q C -0.416 175.561 176.000 -0.039 0.000 0.977 59 Q CA 1.545 57.294 55.803 -0.090 0.000 0.850 59 Q CB 0.139 28.799 28.738 -0.130 0.000 0.901 59 Q HN 0.347 nan 8.270 nan 0.000 0.429 60 N N 0.227 118.923 118.700 -0.007 0.000 2.841 60 N HA 0.172 4.931 4.740 0.031 0.000 0.257 60 N C -2.412 173.150 175.510 0.086 0.000 1.396 60 N CA -1.143 51.947 53.050 0.067 0.000 0.823 60 N CB 1.685 40.270 38.487 0.163 0.000 1.162 60 N HN 0.088 nan 8.380 nan 0.000 0.503 61 P HA -0.091 nan 4.420 nan 0.000 0.222 61 P C 0.054 177.359 177.300 0.009 0.000 1.147 61 P CA 1.080 64.201 63.100 0.035 0.000 0.790 61 P CB 0.322 32.035 31.700 0.021 0.000 0.780 62 D N -1.072 119.316 120.400 -0.020 0.000 2.325 62 D HA 0.089 4.748 4.640 0.031 0.000 0.225 62 D C 0.375 176.584 176.300 -0.152 0.000 1.096 62 D CA 0.376 54.338 54.000 -0.064 0.000 0.844 62 D CB 0.449 41.220 40.800 -0.048 0.000 0.925 62 D HN 0.165 nan 8.370 nan 0.000 0.513 63 I N 1.030 121.484 120.570 -0.194 0.000 2.441 63 I HA 0.184 4.373 4.170 0.031 0.000 0.295 63 I C 0.174 175.976 176.117 -0.525 0.000 0.994 63 I CA -0.681 60.329 61.300 -0.483 0.000 1.144 63 I CB 1.503 39.071 38.000 -0.720 0.000 1.314 63 I HN -0.302 nan 8.210 nan 0.000 0.445 64 N N 5.809 124.089 118.700 -0.700 0.000 2.419 64 N HA 0.357 5.116 4.740 0.031 0.000 0.264 64 N C -1.315 173.761 175.510 -0.723 0.000 1.031 64 N CA -0.368 52.198 53.050 -0.806 0.000 0.951 64 N CB 0.827 38.386 38.487 -1.546 0.000 1.101 64 N HN 0.348 nan 8.380 nan 0.000 0.488 65 Y N 1.737 121.965 120.300 -0.120 0.000 2.361 65 Y HA 0.490 5.058 4.550 0.030 0.000 0.332 65 Y C 0.265 176.303 175.900 0.230 0.000 1.101 65 Y CA -0.770 57.355 58.100 0.041 0.000 1.137 65 Y CB 1.241 39.715 38.460 0.022 0.000 1.207 65 Y HN 0.250 nan 8.280 nan 0.000 0.463 66 I N 2.276 123.025 120.570 0.299 0.000 2.418 66 I HA 0.470 4.658 4.170 0.031 0.000 0.287 66 I C 0.259 176.504 176.117 0.214 0.000 1.008 66 I CA -0.712 60.730 61.300 0.237 0.000 1.104 66 I CB 1.796 39.806 38.000 0.017 0.000 1.264 66 I HN 0.762 nan 8.210 nan 0.000 0.438 67 G N 7.079 116.006 108.800 0.212 0.000 2.348 67 G HA2 0.734 4.713 3.960 0.031 0.000 0.312 67 G HA3 0.734 4.713 3.960 0.031 0.000 0.312 67 G C -0.644 174.356 174.900 0.167 0.000 1.126 67 G CA -0.421 44.790 45.100 0.184 0.000 0.865 67 G HN 0.499 nan 8.290 nan 0.000 0.474 68 I N 2.028 122.684 120.570 0.143 0.000 2.406 68 I HA 0.332 4.520 4.170 0.031 0.000 0.290 68 I C -1.114 175.069 176.117 0.111 0.000 0.999 68 I CA -0.820 60.548 61.300 0.114 0.000 1.124 68 I CB 2.199 40.251 38.000 0.086 0.000 1.289 68 I HN 0.278 nan 8.210 nan 0.000 0.441 69 D N 4.741 125.219 120.400 0.130 0.000 2.527 69 D HA 0.387 5.046 4.640 0.031 0.000 0.233 69 D C 0.864 177.247 176.300 0.139 0.000 1.063 69 D CA -0.486 53.605 54.000 0.152 0.000 0.880 69 D CB 2.512 43.435 40.800 0.205 0.000 1.457 69 D HN 0.530 nan 8.370 nan 0.000 0.475 70 I N -2.503 118.148 120.570 0.134 0.000 3.427 70 I HA 0.133 4.322 4.170 0.031 0.000 0.288 70 I C -0.026 176.324 176.117 0.388 0.000 1.249 70 I CA 0.379 61.747 61.300 0.114 0.000 1.421 70 I CB 0.193 38.244 38.000 0.085 0.000 1.086 70 I HN -0.035 nan 8.210 nan 0.000 0.448 71 Q N 2.268 122.288 119.800 0.366 0.000 2.307 71 Q HA 0.315 4.674 4.340 0.031 0.000 0.262 71 Q C 0.171 176.343 176.000 0.287 0.000 0.961 71 Q CA -0.251 55.758 55.803 0.343 0.000 0.882 71 Q CB 2.439 31.299 28.738 0.203 0.000 1.264 71 Q HN 0.311 nan 8.270 nan 0.000 0.446 72 K N 0.754 121.205 120.400 0.086 0.000 2.097 72 K HA -0.156 4.183 4.320 0.031 0.000 0.206 72 K C 1.892 178.471 176.600 -0.035 0.000 1.049 72 K CA 1.732 57.925 56.287 -0.156 0.000 0.933 72 K CB 0.175 32.392 32.500 -0.472 0.000 0.717 72 K HN 0.641 nan 8.250 nan 0.000 0.442 73 S N 0.743 116.454 115.700 0.019 0.000 2.356 73 S HA -0.120 4.368 4.470 0.031 0.000 0.223 73 S C 2.187 176.897 174.600 0.183 0.000 1.032 73 S CA 1.324 59.562 58.200 0.064 0.000 1.005 73 S CB -0.752 62.515 63.200 0.110 0.000 0.867 73 S HN 0.018 nan 8.310 nan 0.000 0.449 74 V N 1.862 121.903 119.914 0.213 0.000 2.343 74 V HA -0.083 4.055 4.120 0.031 0.000 0.247 74 V C 2.506 178.735 176.094 0.224 0.000 1.051 74 V CA 1.700 64.155 62.300 0.258 0.000 1.036 74 V CB -0.946 30.980 31.823 0.173 0.000 0.654 74 V HN 0.426 nan 8.190 nan 0.000 0.451 75 L N 0.289 121.612 121.223 0.166 0.000 2.191 75 L HA -0.130 4.229 4.340 0.031 0.000 0.212 75 L C 2.654 179.567 176.870 0.071 0.000 1.103 75 L CA 2.127 57.050 54.840 0.138 0.000 0.769 75 L CB -0.602 41.560 42.059 0.173 0.000 0.908 75 L HN 0.381 nan 8.230 nan 0.000 0.438 76 S N -1.550 114.152 115.700 0.003 0.000 2.368 76 S HA -0.242 4.246 4.470 0.031 0.000 0.225 76 S C 2.027 176.521 174.600 -0.178 0.000 1.030 76 S CA 1.386 59.510 58.200 -0.128 0.000 0.999 76 S CB -0.462 62.589 63.200 -0.248 0.000 0.844 76 S HN 0.571 nan 8.310 nan 0.000 0.459 77 Y N 1.560 121.866 120.300 0.009 0.000 2.242 77 Y HA 0.171 4.740 4.550 0.031 0.000 0.291 77 Y C 2.775 178.674 175.900 -0.001 0.000 1.137 77 Y CA 0.684 58.785 58.100 0.002 0.000 1.181 77 Y CB -0.831 37.632 38.460 0.005 0.000 0.989 77 Y HN 0.379 nan 8.280 nan 0.000 0.527 78 A N -0.173 122.735 122.820 0.147 0.000 1.933 78 A HA -0.178 4.161 4.320 0.031 0.000 0.218 78 A C 2.152 179.744 177.584 0.013 0.000 1.175 78 A CA 1.549 53.633 52.037 0.079 0.000 0.628 78 A CB -0.979 18.075 19.000 0.091 0.000 0.814 78 A HN 0.428 nan 8.150 nan 0.000 0.444 79 L N 0.178 121.399 121.223 -0.002 0.000 2.083 79 L HA -0.159 4.200 4.340 0.031 0.000 0.209 79 L C 1.590 178.420 176.870 -0.067 0.000 1.083 79 L CA 2.377 57.187 54.840 -0.049 0.000 0.752 79 L CB -0.689 41.355 42.059 -0.024 0.000 0.899 79 L HN 0.340 nan 8.230 nan 0.000 0.433 80 D N -0.001 120.378 120.400 -0.035 0.000 2.104 80 D HA -0.219 4.440 4.640 0.031 0.000 0.194 80 D C 2.096 178.378 176.300 -0.031 0.000 0.994 80 D CA 1.556 55.543 54.000 -0.022 0.000 0.830 80 D CB -0.098 40.712 40.800 0.017 0.000 0.959 80 D HN 0.433 nan 8.370 nan 0.000 0.452 81 K N 0.461 120.847 120.400 -0.023 0.000 2.057 81 K HA -0.063 4.276 4.320 0.031 0.000 0.207 81 K C 2.285 178.827 176.600 -0.096 0.000 1.049 81 K CA 0.519 56.781 56.287 -0.042 0.000 0.931 81 K CB -0.191 32.294 32.500 -0.025 0.000 0.714 81 K HN 0.014 nan 8.250 nan 0.000 0.440 82 V N 2.055 121.877 119.914 -0.154 0.000 2.343 82 V HA -0.235 3.904 4.120 0.031 0.000 0.247 82 V C 2.260 178.152 176.094 -0.336 0.000 1.051 82 V CA 1.573 63.690 62.300 -0.305 0.000 1.036 82 V CB -0.389 31.155 31.823 -0.464 0.000 0.654 82 V HN 0.263 nan 8.190 nan 0.000 0.451 83 L N -0.547 120.542 121.223 -0.224 0.000 2.093 83 L HA -0.174 4.185 4.340 0.031 0.000 0.208 83 L C 2.540 179.396 176.870 -0.024 0.000 1.085 83 L CA 1.557 56.352 54.840 -0.075 0.000 0.755 83 L CB -0.553 41.501 42.059 -0.009 0.000 0.904 83 L HN 0.363 nan 8.230 nan 0.000 0.435 84 E N -0.473 119.704 120.200 -0.039 0.000 2.077 84 E HA -0.193 4.176 4.350 0.031 0.000 0.193 84 E C 2.239 178.827 176.600 -0.020 0.000 0.989 84 E CA 1.349 57.736 56.400 -0.021 0.000 0.800 84 E CB -0.021 29.665 29.700 -0.024 0.000 0.746 84 E HN 0.261 nan 8.360 nan 0.000 0.452 85 V N -0.260 119.630 119.914 -0.040 0.000 2.379 85 V HA -0.089 4.050 4.120 0.031 0.000 0.245 85 V C 1.771 177.868 176.094 0.006 0.000 1.044 85 V CA 1.469 63.750 62.300 -0.031 0.000 1.036 85 V CB -0.806 30.981 31.823 -0.059 0.000 0.664 85 V HN 0.585 nan 8.190 nan 0.000 0.453 86 G N 0.545 109.362 108.800 0.028 0.000 2.155 86 G HA2 -0.212 3.766 3.960 0.031 0.000 0.257 86 G HA3 -0.212 3.766 3.960 0.031 0.000 0.257 86 G C 0.295 175.291 174.900 0.161 0.000 0.983 86 G CA 0.400 45.571 45.100 0.118 0.000 0.676 86 G HN 1.173 nan 8.290 nan 0.000 0.528 87 V N -2.065 117.934 119.914 0.141 0.000 2.686 87 V HA 0.763 4.902 4.120 0.031 0.000 0.295 87 V C -0.279 175.979 176.094 0.273 0.000 1.057 87 V CA -1.141 61.252 62.300 0.155 0.000 1.012 87 V CB 1.537 33.416 31.823 0.094 0.000 1.006 87 V HN 0.044 nan 8.190 nan 0.000 0.477 88 P HA 0.011 nan 4.420 nan 0.000 0.240 88 P C 0.439 177.936 177.300 0.328 0.000 1.190 88 P CA 0.415 63.661 63.100 0.243 0.000 0.781 88 P CB -0.020 31.761 31.700 0.136 0.000 0.931 89 N N 1.304 120.186 118.700 0.303 0.000 2.623 89 N HA 0.104 4.862 4.740 0.031 0.000 0.263 89 N C -0.145 175.643 175.510 0.464 0.000 1.218 89 N CA -0.227 53.023 53.050 0.333 0.000 0.949 89 N CB -0.491 38.095 38.487 0.165 0.000 1.270 89 N HN 0.271 nan 8.380 nan 0.000 0.507 90 I N -1.100 119.838 120.570 0.612 0.000 2.743 90 I HA 0.341 4.530 4.170 0.031 0.000 0.292 90 I C -1.815 174.625 176.117 0.539 0.000 1.343 90 I CA -0.610 61.025 61.300 0.558 0.000 1.038 90 I CB 1.742 39.920 38.000 0.296 0.000 1.311 90 I HN -0.181 nan 8.210 nan 0.000 0.426 91 K N 7.174 127.856 120.400 0.470 0.000 2.395 91 K HA 0.669 5.008 4.320 0.031 0.000 0.247 91 K C -1.438 175.349 176.600 0.312 0.000 0.973 91 K CA -0.682 55.813 56.287 0.346 0.000 0.828 91 K CB 2.485 35.158 32.500 0.289 0.000 1.272 91 K HN 0.550 nan 8.250 nan 0.000 0.439 92 L N 1.866 123.260 121.223 0.284 0.000 2.346 92 L HA 0.523 4.882 4.340 0.031 0.000 0.274 92 L C -0.840 176.201 176.870 0.286 0.000 1.007 92 L CA -1.279 53.706 54.840 0.242 0.000 0.818 92 L CB 1.570 43.738 42.059 0.182 0.000 1.284 92 L HN 0.311 nan 8.230 nan 0.000 0.424 93 L N 2.387 123.769 121.223 0.266 0.000 2.381 93 L HA 0.478 4.837 4.340 0.031 0.000 0.274 93 L C -1.347 175.656 176.870 0.223 0.000 0.988 93 L CA -0.098 54.903 54.840 0.267 0.000 0.824 93 L CB 1.699 43.907 42.059 0.250 0.000 1.263 93 L HN 0.557 nan 8.230 nan 0.000 0.410 94 W N 7.205 128.549 121.300 0.073 0.000 2.331 94 W HA 0.589 5.245 4.660 -0.008 0.000 0.306 94 W C -0.706 175.808 176.519 -0.008 0.000 1.162 94 W CA -0.617 56.756 57.345 0.048 0.000 1.232 94 W CB 1.092 30.595 29.460 0.073 0.000 1.235 94 W HN 0.529 nan 8.180 nan 0.000 0.479 95 V N 3.907 123.389 119.914 -0.720 0.000 2.732 95 V HA 0.554 4.693 4.120 0.031 0.000 0.310 95 V C 0.109 175.570 176.094 -1.055 0.000 1.053 95 V CA -0.473 61.336 62.300 -0.818 0.000 0.957 95 V CB 2.156 33.588 31.823 -0.652 0.000 1.018 95 V HN 0.660 nan 8.190 nan 0.000 0.452 96 D N 0.037 120.068 120.400 -0.616 0.000 2.431 96 D HA 0.432 5.091 4.640 0.031 0.000 0.213 96 D C 1.122 177.323 176.300 -0.166 0.000 1.130 96 D CA 0.586 54.239 54.000 -0.578 0.000 0.834 96 D CB 0.729 41.288 40.800 -0.401 0.000 0.985 96 D HN 1.495 nan 8.370 nan 0.000 0.504 97 G N -0.385 108.367 108.800 -0.080 0.000 2.316 97 G HA2 -0.214 3.765 3.960 0.031 0.000 0.203 97 G HA3 -0.214 3.765 3.960 0.031 0.000 0.203 97 G C 0.405 175.348 174.900 0.072 0.000 0.999 97 G CA -0.014 45.097 45.100 0.019 0.000 0.649 97 G HN 0.357 nan 8.290 nan 0.000 0.489 98 S N 1.808 117.570 115.700 0.103 0.000 2.584 98 S HA 0.446 4.935 4.470 0.031 0.000 0.270 98 S C 0.022 174.735 174.600 0.188 0.000 1.346 98 S CA -0.346 57.926 58.200 0.120 0.000 1.018 98 S CB 0.852 64.104 63.200 0.087 0.000 0.899 98 S HN 0.363 nan 8.310 nan 0.000 0.542 99 D N 0.996 121.474 120.400 0.131 0.000 2.423 99 D HA 0.042 4.701 4.640 0.031 0.000 0.238 99 D C 1.303 177.769 176.300 0.277 0.000 1.142 99 D CA -0.007 54.086 54.000 0.155 0.000 0.884 99 D CB 0.380 41.213 40.800 0.055 0.000 1.199 99 D HN 0.379 nan 8.370 nan 0.000 0.438 100 L N 1.084 122.513 121.223 0.342 0.000 2.353 100 L HA -0.166 4.193 4.340 0.031 0.000 0.220 100 L C 2.289 179.448 176.870 0.482 0.000 1.133 100 L CA 1.085 56.230 54.840 0.507 0.000 0.798 100 L CB -0.782 41.605 42.059 0.547 0.000 0.922 100 L HN 0.501 nan 8.230 nan 0.000 0.445 101 T N -4.996 109.731 114.554 0.288 0.000 3.051 101 T HA -0.119 4.250 4.350 0.031 0.000 0.269 101 T C 1.175 175.950 174.700 0.124 0.000 1.127 101 T CA 0.824 63.047 62.100 0.206 0.000 1.107 101 T CB -0.231 68.704 68.868 0.111 0.000 0.898 101 T HN 0.203 nan 8.240 nan 0.000 0.517 102 D N 0.030 120.469 120.400 0.065 0.000 2.347 102 D HA 0.114 4.773 4.640 0.031 0.000 0.213 102 D C 0.732 176.831 176.300 -0.335 0.000 0.985 102 D CA 0.550 54.450 54.000 -0.166 0.000 0.879 102 D CB -0.062 40.550 40.800 -0.314 0.000 0.919 102 D HN 0.573 nan 8.370 nan 0.000 0.526 103 Y N -1.478 118.807 120.300 -0.025 0.000 2.444 103 Y HA 0.263 4.836 4.550 0.037 0.000 0.252 103 Y C 0.011 175.650 175.900 -0.436 0.000 1.091 103 Y CA -0.141 57.812 58.100 -0.246 0.000 1.276 103 Y CB 0.598 38.832 38.460 -0.376 0.000 1.170 103 Y HN -0.246 nan 8.280 nan 0.000 0.517 104 F N 0.029 120.201 119.950 0.369 0.000 2.569 104 F HA 0.372 4.925 4.527 0.044 0.000 0.312 104 F C -0.017 175.903 175.800 0.199 0.000 1.109 104 F CA -1.725 56.465 58.000 0.317 0.000 0.919 104 F CB 1.185 40.323 39.000 0.229 0.000 1.211 104 F HN -0.311 nan 8.300 nan 0.000 0.446 105 E N 1.045 121.459 120.200 0.357 0.000 2.392 105 E HA 0.062 4.430 4.350 0.031 0.000 0.259 105 E C -0.821 175.895 176.600 0.194 0.000 1.108 105 E CA -0.211 56.319 56.400 0.217 0.000 0.916 105 E CB 0.595 30.399 29.700 0.174 0.000 0.989 105 E HN 0.470 nan 8.360 nan 0.000 0.432 106 D N 0.285 120.759 120.400 0.123 0.000 2.531 106 D HA 0.108 4.767 4.640 0.031 0.000 0.239 106 D C 1.122 177.469 176.300 0.079 0.000 1.144 106 D CA 1.435 55.484 54.000 0.082 0.000 0.869 106 D CB 0.163 40.992 40.800 0.048 0.000 1.160 106 D HN 0.674 nan 8.370 nan 0.000 0.484 107 G N 2.580 111.414 108.800 0.058 0.000 2.162 107 G HA2 -0.413 3.565 3.960 0.031 0.000 0.260 107 G HA3 -0.413 3.565 3.960 0.031 0.000 0.260 107 G C 0.958 175.898 174.900 0.066 0.000 0.976 107 G CA 0.631 45.758 45.100 0.046 0.000 0.655 107 G HN 0.594 nan 8.290 nan 0.000 0.533 108 E N -0.127 120.142 120.200 0.115 0.000 2.208 108 E HA 0.109 4.478 4.350 0.031 0.000 0.193 108 E C 1.655 178.308 176.600 0.088 0.000 0.988 108 E CA 0.877 57.379 56.400 0.170 0.000 0.828 108 E CB -0.062 29.842 29.700 0.340 0.000 0.763 108 E HN 0.900 nan 8.360 nan 0.000 0.478 109 I N -3.013 117.536 120.570 -0.035 0.000 2.822 109 I HA 0.301 4.490 4.170 0.031 0.000 0.312 109 I C 0.132 176.197 176.117 -0.088 0.000 1.011 109 I CA -0.732 60.487 61.300 -0.136 0.000 1.105 109 I CB 1.750 39.523 38.000 -0.379 0.000 1.291 109 I HN -0.277 nan 8.210 nan 0.000 0.474 110 D N 1.078 121.436 120.400 -0.070 0.000 2.454 110 D HA 0.158 4.817 4.640 0.031 0.000 0.219 110 D C 0.224 176.424 176.300 -0.167 0.000 1.081 110 D CA 0.376 54.351 54.000 -0.041 0.000 0.867 110 D CB 0.994 41.828 40.800 0.055 0.000 1.054 110 D HN 0.499 nan 8.370 nan 0.000 0.500 111 R N 0.415 120.735 120.500 -0.300 0.000 2.663 111 R HA 0.469 4.827 4.340 0.031 0.000 0.267 111 R C -2.273 173.742 176.300 -0.474 0.000 1.038 111 R CA -0.626 55.136 56.100 -0.563 0.000 0.886 111 R CB 1.770 31.358 30.300 -1.188 0.000 1.249 111 R HN -0.064 nan 8.270 nan 0.000 0.463 112 L N 2.984 123.901 121.223 -0.510 0.000 2.362 112 L HA 0.556 4.915 4.340 0.031 0.000 0.275 112 L C -1.714 174.871 176.870 -0.476 0.000 0.998 112 L CA -0.439 54.147 54.840 -0.424 0.000 0.820 112 L CB 1.574 43.344 42.059 -0.480 0.000 1.270 112 L HN 0.595 nan 8.230 nan 0.000 0.415 113 Y N 4.966 125.180 120.300 -0.143 0.000 2.377 113 Y HA 0.652 5.219 4.550 0.030 0.000 0.339 113 Y C -0.628 175.211 175.900 -0.102 0.000 1.011 113 Y CA -0.504 57.563 58.100 -0.054 0.000 1.093 113 Y CB 1.737 40.246 38.460 0.082 0.000 1.201 113 Y HN 0.337 nan 8.280 nan 0.000 0.455 114 L N 4.041 125.328 121.223 0.106 0.000 2.376 114 L HA 0.490 4.848 4.340 0.031 0.000 0.275 114 L C -1.264 175.720 176.870 0.191 0.000 0.987 114 L CA -0.564 54.340 54.840 0.107 0.000 0.828 114 L CB 1.654 43.743 42.059 0.050 0.000 1.249 114 L HN 0.680 nan 8.230 nan 0.000 0.409 115 N N 3.496 122.235 118.700 0.065 0.000 2.442 115 N HA 0.518 5.277 4.740 0.031 0.000 0.274 115 N C -0.760 174.865 175.510 0.191 0.000 1.002 115 N CA -0.686 52.359 53.050 -0.007 0.000 0.910 115 N CB 0.979 39.391 38.487 -0.127 0.000 1.244 115 N HN 0.450 nan 8.380 nan 0.000 0.492 116 F N -0.459 119.553 119.950 0.103 0.000 3.090 116 F HA -0.294 4.251 4.527 0.030 0.000 0.282 116 F C 0.175 176.010 175.800 0.058 0.000 0.923 116 F CA -0.017 58.016 58.000 0.055 0.000 0.977 116 F CB -2.377 36.588 39.000 -0.059 0.000 0.954 116 F HN 0.276 nan 8.300 nan 0.000 0.695 117 S N -0.169 115.687 115.700 0.261 0.000 2.563 117 S HA 0.060 4.549 4.470 0.031 0.000 0.284 117 S C 0.400 175.048 174.600 0.080 0.000 1.331 117 S CA -0.720 57.566 58.200 0.144 0.000 1.047 117 S CB 0.387 63.644 63.200 0.096 0.000 0.859 117 S HN 0.177 nan 8.310 nan 0.000 0.514 118 D N 3.619 124.009 120.400 -0.017 0.000 2.581 118 D HA 0.042 4.701 4.640 0.031 0.000 0.238 118 D C -1.117 175.097 176.300 -0.143 0.000 1.145 118 D CA -1.137 52.733 54.000 -0.217 0.000 0.866 118 D CB 0.373 40.879 40.800 -0.491 0.000 1.151 118 D HN 0.279 nan 8.370 nan 0.000 0.500 119 P HA -0.109 nan 4.420 nan 0.000 0.225 119 P C -0.067 177.274 177.300 0.068 0.000 1.156 119 P CA 0.158 63.256 63.100 -0.004 0.000 0.787 119 P CB 0.036 31.736 31.700 -0.000 0.000 0.802 120 W N -0.053 121.226 121.300 -0.034 0.000 6.905 120 W HA -0.125 4.553 4.660 0.029 0.000 0.419 120 W C -1.243 175.264 176.519 -0.022 0.000 1.653 120 W CA -0.369 56.956 57.345 -0.032 0.000 1.131 120 W CB -2.181 27.244 29.460 -0.060 0.000 2.876 120 W HN 0.246 nan 8.180 nan 0.000 1.563 121 P HA -0.147 nan 4.420 nan 0.000 0.222 121 P C 0.801 178.145 177.300 0.075 0.000 1.147 121 P CA 1.297 64.442 63.100 0.075 0.000 0.790 121 P CB 0.310 32.037 31.700 0.044 0.000 0.780 122 K N 0.745 121.226 120.400 0.136 0.000 2.401 122 K HA 0.035 4.374 4.320 0.031 0.000 0.278 122 K C 1.475 178.077 176.600 0.003 0.000 1.018 122 K CA 0.105 56.430 56.287 0.064 0.000 0.981 122 K CB 0.275 32.814 32.500 0.065 0.000 0.933 122 K HN -0.216 nan 8.250 nan 0.000 0.477 123 K N 2.706 123.080 120.400 -0.042 0.000 2.103 123 K HA -0.215 4.123 4.320 0.031 0.000 0.207 123 K C 1.412 177.946 176.600 -0.109 0.000 1.048 123 K CA 1.694 57.941 56.287 -0.065 0.000 0.930 123 K CB 0.084 32.557 32.500 -0.045 0.000 0.716 123 K HN 0.564 nan 8.250 nan 0.000 0.444 124 R N -1.186 119.216 120.500 -0.163 0.000 2.241 124 R HA -0.124 4.235 4.340 0.031 0.000 0.224 124 R C 0.765 176.898 176.300 -0.279 0.000 1.101 124 R CA 1.667 57.622 56.100 -0.240 0.000 0.995 124 R CB -0.520 29.591 30.300 -0.315 0.000 0.870 124 R HN 0.438 nan 8.270 nan 0.000 0.463 125 H N 0.110 119.110 119.070 -0.116 0.000 2.520 125 H HA 0.133 4.708 4.556 0.032 0.000 0.284 125 H C 1.252 176.408 175.328 -0.285 0.000 1.037 125 H CA -0.297 55.623 56.048 -0.213 0.000 1.168 125 H CB 0.498 30.230 29.762 -0.049 0.000 1.497 125 H HN 0.372 nan 8.280 nan 0.000 0.547 126 E N 2.000 122.089 120.200 -0.185 0.000 2.097 126 E HA -0.228 4.140 4.350 0.031 0.000 0.196 126 E C 1.265 177.595 176.600 -0.450 0.000 1.000 126 E CA 1.236 57.453 56.400 -0.305 0.000 0.804 126 E CB 0.171 29.715 29.700 -0.260 0.000 0.740 126 E HN 0.465 nan 8.360 nan 0.000 0.454 127 K N -0.160 119.856 120.400 -0.641 0.000 2.442 127 K HA -0.071 4.268 4.320 0.031 0.000 0.198 127 K C 2.037 178.453 176.600 -0.305 0.000 1.042 127 K CA 0.564 56.315 56.287 -0.893 0.000 0.958 127 K CB 0.027 32.094 32.500 -0.722 0.000 0.766 127 K HN 0.107 nan 8.250 nan 0.000 0.474 128 R N 0.674 120.953 120.500 -0.368 0.000 2.246 128 R HA 0.068 4.427 4.340 0.031 0.000 0.199 128 R C 0.347 176.521 176.300 -0.210 0.000 0.984 128 R CA 0.046 55.880 56.100 -0.443 0.000 1.015 128 R CB 0.144 29.578 30.300 -1.444 0.000 0.930 128 R HN 0.046 nan 8.270 nan 0.000 0.475 129 R N 1.453 121.923 120.500 -0.050 0.000 2.522 129 R HA 0.000 4.359 4.340 0.031 0.000 0.284 129 R C 1.036 177.359 176.300 0.039 0.000 1.032 129 R CA -0.074 56.097 56.100 0.118 0.000 1.049 129 R CB 0.438 30.792 30.300 0.090 0.000 0.956 129 R HN 0.135 nan 8.270 nan 0.000 0.422 130 L N 2.115 123.245 121.223 -0.154 0.000 2.450 130 L HA -0.130 4.229 4.340 0.031 0.000 0.224 130 L C 1.813 178.727 176.870 0.073 0.000 1.149 130 L CA 1.283 55.907 54.840 -0.360 0.000 0.816 130 L CB -0.400 41.527 42.059 -0.219 0.000 0.932 130 L HN 0.803 nan 8.230 nan 0.000 0.449 131 T N -5.199 109.430 114.554 0.125 0.000 3.069 131 T HA -0.015 4.354 4.350 0.031 0.000 0.252 131 T C 0.426 175.292 174.700 0.278 0.000 1.053 131 T CA -0.374 61.825 62.100 0.165 0.000 0.964 131 T CB -0.299 68.455 68.868 -0.189 0.000 1.005 131 T HN 0.070 nan 8.240 nan 0.000 0.532 132 Y N 3.942 124.416 120.300 0.291 0.000 2.578 132 Y HA 0.162 4.729 4.550 0.030 0.000 0.339 132 Y C 1.752 177.762 175.900 0.183 0.000 1.231 132 Y CA -0.933 57.343 58.100 0.293 0.000 1.461 132 Y CB 0.924 39.563 38.460 0.297 0.000 1.323 132 Y HN 0.159 nan 8.280 nan 0.000 0.590 133 K N 0.502 120.505 120.400 -0.661 0.000 2.160 133 K HA -0.221 4.118 4.320 0.031 0.000 0.206 133 K C 1.505 177.922 176.600 -0.305 0.000 1.047 133 K CA 2.075 58.125 56.287 -0.395 0.000 0.930 133 K CB -0.813 31.535 32.500 -0.254 0.000 0.720 133 K HN 0.787 nan 8.250 nan 0.000 0.450 134 T N -1.292 113.027 114.554 -0.392 0.000 2.867 134 T HA -0.094 4.275 4.350 0.031 0.000 0.268 134 T C 1.703 176.178 174.700 -0.374 0.000 1.057 134 T CA 0.729 62.679 62.100 -0.250 0.000 1.136 134 T CB -0.407 68.366 68.868 -0.159 0.000 0.874 134 T HN 0.194 nan 8.240 nan 0.000 0.466 135 F N 1.529 121.346 119.950 -0.221 0.000 2.163 135 F HA 0.281 4.825 4.527 0.028 0.000 0.297 135 F C 2.303 177.578 175.800 -0.876 0.000 1.094 135 F CA 0.398 58.053 58.000 -0.574 0.000 1.290 135 F CB -0.576 38.147 39.000 -0.463 0.000 1.017 135 F HN 0.082 nan 8.300 nan 0.000 0.483 136 L N -0.327 120.718 121.223 -0.295 0.000 2.043 136 L HA -0.266 4.093 4.340 0.031 0.000 0.212 136 L C 2.138 178.820 176.870 -0.313 0.000 1.075 136 L CA 1.352 56.045 54.840 -0.245 0.000 0.752 136 L CB -0.857 40.846 42.059 -0.594 0.000 0.891 136 L HN 0.102 nan 8.230 nan 0.000 0.432 137 D N -0.180 120.082 120.400 -0.230 0.000 2.106 137 D HA -0.174 4.485 4.640 0.031 0.000 0.191 137 D C 2.162 178.356 176.300 -0.178 0.000 0.997 137 D CA 2.018 55.958 54.000 -0.100 0.000 0.834 137 D CB -0.350 40.418 40.800 -0.053 0.000 0.956 137 D HN 0.301 nan 8.370 nan 0.000 0.448 138 T N 0.906 115.321 114.554 -0.232 0.000 2.684 138 T HA -0.146 4.223 4.350 0.031 0.000 0.267 138 T C 1.804 176.486 174.700 -0.029 0.000 1.036 138 T CA 0.863 62.873 62.100 -0.148 0.000 1.148 138 T CB -0.383 68.380 68.868 -0.175 0.000 0.863 138 T HN 0.044 nan 8.240 nan 0.000 0.436 139 F N 1.769 121.694 119.950 -0.041 0.000 2.134 139 F HA 0.066 4.610 4.527 0.029 0.000 0.299 139 F C 2.322 177.935 175.800 -0.312 0.000 1.097 139 F CA 0.506 58.471 58.000 -0.058 0.000 1.264 139 F CB -1.015 38.059 39.000 0.123 0.000 1.001 139 F HN 0.112 nan 8.300 nan 0.000 0.479 140 K N 0.714 120.762 120.400 -0.586 0.000 2.063 140 K HA -0.177 4.162 4.320 0.031 0.000 0.208 140 K C 2.193 178.567 176.600 -0.378 0.000 1.048 140 K CA 1.461 57.120 56.287 -1.046 0.000 0.928 140 K CB -0.170 31.671 32.500 -1.099 0.000 0.713 140 K HN 0.075 nan 8.250 nan 0.000 0.442 141 R N 0.427 120.808 120.500 -0.198 0.000 2.070 141 R HA -0.071 4.287 4.340 0.031 0.000 0.233 141 R C 2.514 178.803 176.300 -0.018 0.000 1.137 141 R CA 2.032 58.088 56.100 -0.074 0.000 0.945 141 R CB -0.634 29.650 30.300 -0.027 0.000 0.845 141 R HN 0.525 nan 8.270 nan 0.000 0.430 142 I N -0.985 119.597 120.570 0.020 0.000 2.546 142 I HA -0.015 4.174 4.170 0.031 0.000 0.255 142 I C 0.641 176.748 176.117 -0.017 0.000 1.163 142 I CA 0.682 62.011 61.300 0.049 0.000 1.457 142 I CB -0.103 37.952 38.000 0.092 0.000 1.092 142 I HN -0.070 nan 8.210 nan 0.000 0.434 143 L N 1.717 122.917 121.223 -0.039 0.000 2.456 143 L HA 0.414 4.772 4.340 0.031 0.000 0.257 143 L C -1.986 174.873 176.870 -0.019 0.000 1.162 143 L CA -1.857 52.961 54.840 -0.037 0.000 0.808 143 L CB 0.319 42.384 42.059 0.009 0.000 1.136 143 L HN -0.016 nan 8.230 nan 0.000 0.466 144 P HA 0.140 nan 4.420 nan 0.000 0.310 144 P C -0.990 176.325 177.300 0.025 0.000 1.309 144 P CA -0.720 62.386 63.100 0.010 0.000 0.769 144 P CB 0.430 32.138 31.700 0.014 0.000 1.327 145 E N 0.414 120.630 120.200 0.027 0.000 2.529 145 E HA -0.103 4.266 4.350 0.031 0.000 0.259 145 E C 0.190 176.821 176.600 0.052 0.000 0.966 145 E CA 0.924 57.348 56.400 0.040 0.000 0.937 145 E CB -0.726 28.992 29.700 0.030 0.000 0.923 145 E HN 0.461 nan 8.360 nan 0.000 0.468 146 N N 0.419 119.165 118.700 0.077 0.000 2.753 146 N HA -0.199 4.560 4.740 0.031 0.000 0.251 146 N C 0.437 175.988 175.510 0.068 0.000 1.097 146 N CA 0.300 53.393 53.050 0.071 0.000 0.786 146 N CB -1.094 37.418 38.487 0.043 0.000 1.137 146 N HN 0.560 nan 8.380 nan 0.000 0.566 147 G N 0.198 109.061 108.800 0.106 0.000 2.491 147 G HA2 0.316 4.295 3.960 0.031 0.000 0.238 147 G HA3 0.316 4.295 3.960 0.031 0.000 0.238 147 G C -0.131 174.808 174.900 0.066 0.000 1.277 147 G CA 0.011 45.158 45.100 0.078 0.000 0.851 147 G HN 0.293 nan 8.290 nan 0.000 0.573 148 E N -0.190 119.970 120.200 -0.066 0.000 2.244 148 E HA 0.466 4.835 4.350 0.031 0.000 0.266 148 E C -0.544 175.921 176.600 -0.224 0.000 0.914 148 E CA -0.648 55.669 56.400 -0.137 0.000 0.794 148 E CB 2.489 32.175 29.700 -0.023 0.000 1.210 148 E HN 0.331 nan 8.360 nan 0.000 0.414 149 I N 1.919 122.326 120.570 -0.272 0.000 2.378 149 I HA 0.242 4.431 4.170 0.031 0.000 0.291 149 I C -0.386 175.696 176.117 -0.059 0.000 0.992 149 I CA -0.513 60.615 61.300 -0.287 0.000 1.154 149 I CB 0.982 38.718 38.000 -0.440 0.000 1.315 149 I HN 0.355 nan 8.210 nan 0.000 0.448 150 H N 6.348 125.214 119.070 -0.340 0.000 2.581 150 H HA 0.316 4.891 4.556 0.032 0.000 0.308 150 H C -1.336 174.020 175.328 0.046 0.000 1.040 150 H CA -0.611 55.329 56.048 -0.180 0.000 1.231 150 H CB 1.790 31.345 29.762 -0.345 0.000 1.396 150 H HN 0.378 nan 8.280 nan 0.000 0.467 151 F N 5.403 125.383 119.950 0.051 0.000 2.493 151 F HA 0.346 4.892 4.527 0.032 0.000 0.329 151 F C -0.899 174.932 175.800 0.051 0.000 1.126 151 F CA -1.117 56.930 58.000 0.078 0.000 0.937 151 F CB 1.121 40.248 39.000 0.212 0.000 1.146 151 F HN 0.434 nan 8.300 nan 0.000 0.442 152 K N 3.571 123.713 120.400 -0.431 0.000 2.469 152 K HA 0.814 5.153 4.320 0.031 0.000 0.254 152 K C -1.605 174.316 176.600 -1.132 0.000 0.939 152 K CA -0.768 55.059 56.287 -0.767 0.000 0.812 152 K CB 2.369 34.550 32.500 -0.531 0.000 1.301 152 K HN 0.691 nan 8.250 nan 0.000 0.433 153 T N -0.116 113.796 114.554 -1.070 0.000 2.830 153 T HA 0.135 4.504 4.350 0.031 0.000 0.322 153 T C -0.942 173.539 174.700 -0.363 0.000 1.501 153 T CA -0.472 61.096 62.100 -0.887 0.000 1.036 153 T CB 1.391 70.019 68.868 -0.398 0.000 1.379 153 T HN 0.822 nan 8.240 nan 0.000 0.493 154 D N 1.465 121.911 120.400 0.077 0.000 2.360 154 D HA 0.025 4.683 4.640 0.031 0.000 0.210 154 D C 0.447 176.888 176.300 0.236 0.000 1.047 154 D CA -0.124 53.971 54.000 0.159 0.000 0.854 154 D CB -0.047 40.952 40.800 0.332 0.000 0.936 154 D HN 0.402 nan 8.370 nan 0.000 0.514 155 N N 1.788 120.620 118.700 0.220 0.000 2.415 155 N HA 0.001 4.760 4.740 0.031 0.000 0.250 155 N C 1.088 176.710 175.510 0.187 0.000 1.127 155 N CA -0.099 53.066 53.050 0.192 0.000 0.945 155 N CB 0.891 39.469 38.487 0.152 0.000 1.196 155 N HN 0.153 nan 8.380 nan 0.000 0.499 156 R N 3.061 123.677 120.500 0.192 0.000 2.083 156 R HA -0.129 4.230 4.340 0.031 0.000 0.237 156 R C 1.790 178.081 176.300 -0.015 0.000 1.137 156 R CA 2.107 58.197 56.100 -0.015 0.000 0.951 156 R CB -0.453 29.892 30.300 0.075 0.000 0.851 156 R HN 0.617 nan 8.270 nan 0.000 0.434 157 G N 1.201 110.034 108.800 0.055 0.000 2.418 157 G HA2 -0.274 3.704 3.960 0.031 0.000 0.217 157 G HA3 -0.274 3.704 3.960 0.031 0.000 0.217 157 G C 1.309 176.279 174.900 0.118 0.000 1.158 157 G CA 0.731 45.872 45.100 0.069 0.000 0.771 157 G HN 0.328 nan 8.290 nan 0.000 0.545 158 L N -0.476 120.839 121.223 0.152 0.000 2.046 158 L HA 0.100 4.459 4.340 0.031 0.000 0.208 158 L C 2.420 179.463 176.870 0.288 0.000 1.077 158 L CA 1.622 56.603 54.840 0.234 0.000 0.747 158 L CB -0.659 41.563 42.059 0.272 0.000 0.896 158 L HN 0.209 nan 8.230 nan 0.000 0.432 159 F N 0.451 120.424 119.950 0.037 0.000 2.146 159 F HA -0.144 4.401 4.527 0.031 0.000 0.298 159 F C 2.326 178.062 175.800 -0.106 0.000 1.096 159 F CA 1.767 59.738 58.000 -0.049 0.000 1.275 159 F CB -0.157 38.633 39.000 -0.349 0.000 1.008 159 F HN 0.210 nan 8.300 nan 0.000 0.480 160 E N -0.943 119.239 120.200 -0.030 0.000 2.058 160 E HA -0.320 4.049 4.350 0.031 0.000 0.194 160 E C 2.045 178.575 176.600 -0.116 0.000 0.997 160 E CA 1.806 58.151 56.400 -0.091 0.000 0.801 160 E CB -0.707 28.977 29.700 -0.026 0.000 0.746 160 E HN 0.591 nan 8.360 nan 0.000 0.450 161 Y N 1.793 122.026 120.300 -0.111 0.000 2.114 161 Y HA -0.292 4.276 4.550 0.031 0.000 0.282 161 Y C 2.368 178.132 175.900 -0.227 0.000 1.165 161 Y CA 1.964 59.998 58.100 -0.110 0.000 1.148 161 Y CB -0.279 38.156 38.460 -0.043 0.000 0.972 161 Y HN -0.099 nan 8.280 nan 0.000 0.504 162 S N 0.510 115.955 115.700 -0.426 0.000 2.387 162 S HA -0.123 4.366 4.470 0.031 0.000 0.226 162 S C 2.055 175.989 174.600 -1.110 0.000 1.026 162 S CA 1.296 58.974 58.200 -0.869 0.000 0.972 162 S CB -0.523 62.262 63.200 -0.691 0.000 0.814 162 S HN 0.460 nan 8.310 nan 0.000 0.477 163 L N 1.114 121.886 121.223 -0.750 0.000 2.012 163 L HA -0.119 4.239 4.340 0.031 0.000 0.210 163 L C 2.368 179.043 176.870 -0.325 0.000 1.073 163 L CA 1.052 55.604 54.840 -0.481 0.000 0.748 163 L CB -0.809 41.002 42.059 -0.413 0.000 0.891 163 L HN 0.212 nan 8.230 nan 0.000 0.431 164 V N -1.062 118.640 119.914 -0.352 0.000 2.307 164 V HA -0.295 3.844 4.120 0.031 0.000 0.245 164 V C 2.694 178.619 176.094 -0.283 0.000 1.045 164 V CA 1.989 64.133 62.300 -0.260 0.000 1.024 164 V CB -0.420 31.269 31.823 -0.223 0.000 0.651 164 V HN 0.468 nan 8.190 nan 0.000 0.449 165 S N -0.271 115.116 115.700 -0.521 0.000 2.365 165 S HA -0.212 4.277 4.470 0.031 0.000 0.225 165 S C 1.934 176.468 174.600 -0.110 0.000 1.039 165 S CA 1.934 59.873 58.200 -0.436 0.000 1.033 165 S CB -0.414 62.329 63.200 -0.762 0.000 0.887 165 S HN 0.449 nan 8.310 nan 0.000 0.447 166 F N 1.658 121.486 119.950 -0.202 0.000 2.095 166 F HA -0.011 4.534 4.527 0.030 0.000 0.298 166 F C 3.116 178.882 175.800 -0.058 0.000 1.104 166 F CA 1.046 58.959 58.000 -0.144 0.000 1.232 166 F CB -1.594 37.292 39.000 -0.189 0.000 0.987 166 F HN 0.282 nan 8.300 nan 0.000 0.475 167 S N -0.706 115.059 115.700 0.108 0.000 2.355 167 S HA -0.164 4.325 4.470 0.031 0.000 0.222 167 S C 2.081 176.710 174.600 0.049 0.000 1.031 167 S CA 1.002 59.233 58.200 0.051 0.000 0.993 167 S CB -0.195 63.002 63.200 -0.006 0.000 0.859 167 S HN 0.312 nan 8.310 nan 0.000 0.453 168 Q N -0.360 119.456 119.800 0.028 0.000 2.170 168 Q HA -0.118 4.240 4.340 0.031 0.000 0.203 168 Q C 1.729 177.763 176.000 0.058 0.000 0.976 168 Q CA 1.323 57.139 55.803 0.021 0.000 0.858 168 Q CB -0.636 28.098 28.738 -0.007 0.000 0.907 168 Q HN 0.807 nan 8.270 nan 0.000 0.433 169 Y N 0.448 120.744 120.300 -0.006 0.000 2.352 169 Y HA 0.006 4.575 4.550 0.031 0.000 0.292 169 Y C 1.094 177.015 175.900 0.035 0.000 1.136 169 Y CA 1.361 59.474 58.100 0.022 0.000 1.227 169 Y CB 0.106 38.611 38.460 0.075 0.000 0.991 169 Y HN 0.229 nan 8.280 nan 0.000 0.545 173 L N 3.285 124.478 121.223 -0.050 0.000 2.278 173 L HA 0.219 4.578 4.340 0.031 0.000 0.287 173 L C 1.097 177.939 176.870 -0.046 0.000 1.072 173 L CA 0.135 54.948 54.840 -0.045 0.000 0.819 173 L CB 0.371 42.418 42.059 -0.019 0.000 1.176 173 L HN 0.535 nan 8.230 nan 0.000 0.435 174 N N 1.786 120.459 118.700 -0.045 0.000 2.402 174 N HA 0.176 4.935 4.740 0.031 0.000 0.174 174 N C 0.599 176.079 175.510 -0.049 0.000 1.027 174 N CA 0.587 53.619 53.050 -0.031 0.000 0.891 174 N CB 0.627 39.109 38.487 -0.008 0.000 1.016 174 N HN 0.663 nan 8.380 nan 0.000 0.439 175 G N -0.708 108.055 108.800 -0.063 0.000 2.732 175 G HA2 0.532 4.511 3.960 0.031 0.000 0.296 175 G HA3 0.532 4.511 3.960 0.031 0.000 0.296 175 G C -1.794 172.945 174.900 -0.268 0.000 1.448 175 G CA -0.300 44.629 45.100 -0.285 0.000 0.911 175 G HN -0.104 nan 8.290 nan 0.000 0.528 176 V N 1.590 121.189 119.914 -0.524 0.000 2.638 176 V HA 0.642 4.781 4.120 0.031 0.000 0.306 176 V C -1.013 174.846 176.094 -0.391 0.000 1.052 176 V CA -0.725 61.486 62.300 -0.149 0.000 0.885 176 V CB 2.134 33.960 31.823 0.005 0.000 0.999 176 V HN 0.734 nan 8.190 nan 0.000 0.424 177 W N 5.384 126.682 121.300 -0.002 0.000 2.538 177 W HA 0.503 5.182 4.660 0.031 0.000 0.322 177 W C 0.008 176.472 176.519 -0.091 0.000 1.028 177 W CA -0.526 56.771 57.345 -0.079 0.000 1.228 177 W CB 2.057 31.398 29.460 -0.197 0.000 1.356 177 W HN 0.503 nan 8.180 nan 0.000 0.452 178 L N 1.962 123.245 121.223 0.100 0.000 2.693 178 L HA 0.163 4.522 4.340 0.031 0.000 0.235 178 L C 0.241 177.055 176.870 -0.093 0.000 1.127 178 L CA 0.641 55.538 54.840 0.096 0.000 0.914 178 L CB 0.123 42.276 42.059 0.155 0.000 1.193 178 L HN 0.254 nan 8.230 nan 0.000 0.502 179 D N -0.052 120.291 120.400 -0.095 0.000 2.634 179 D HA 0.066 4.724 4.640 0.031 0.000 0.236 179 D C 0.346 176.594 176.300 -0.087 0.000 1.323 179 D CA -0.240 53.659 54.000 -0.169 0.000 0.884 179 D CB 1.039 41.785 40.800 -0.090 0.000 1.496 179 D HN -0.100 nan 8.370 nan 0.000 0.525 180 L N 3.158 124.264 121.223 -0.195 0.000 2.017 180 L HA -0.033 4.326 4.340 0.031 0.000 0.208 180 L C 1.732 178.620 176.870 0.030 0.000 1.073 180 L CA 2.096 56.862 54.840 -0.123 0.000 0.745 180 L CB -0.492 41.365 42.059 -0.336 0.000 0.894 180 L HN 0.474 nan 8.230 nan 0.000 0.432 181 H N -1.337 117.725 119.070 -0.013 0.000 2.518 181 H HA 0.029 4.603 4.556 0.031 0.000 0.289 181 H C 1.873 177.220 175.328 0.033 0.000 1.051 181 H CA 0.465 56.523 56.048 0.016 0.000 1.280 181 H CB 0.051 29.811 29.762 -0.003 0.000 1.380 181 H HN 0.526 nan 8.280 nan 0.000 0.566 182 A N 0.875 123.773 122.820 0.130 0.000 2.238 182 A HA 0.048 4.387 4.320 0.031 0.000 0.210 182 A C 1.415 179.068 177.584 0.116 0.000 1.179 182 A CA 0.111 52.205 52.037 0.095 0.000 0.827 182 A CB 0.074 19.105 19.000 0.051 0.000 0.856 182 A HN 0.346 nan 8.150 nan 0.000 0.488 183 S N 0.270 116.071 115.700 0.170 0.000 2.686 183 S HA 0.286 4.775 4.470 0.031 0.000 0.270 183 S C 0.391 175.123 174.600 0.221 0.000 1.194 183 S CA 0.150 58.486 58.200 0.227 0.000 0.990 183 S CB 0.721 64.165 63.200 0.407 0.000 1.029 183 S HN 0.376 nan 8.310 nan 0.000 0.560 184 D N -0.693 119.851 120.400 0.238 0.000 2.336 184 D HA 0.058 4.716 4.640 0.031 0.000 0.228 184 D C -0.097 176.343 176.300 0.233 0.000 1.120 184 D CA -0.550 53.563 54.000 0.189 0.000 0.839 184 D CB -0.702 40.182 40.800 0.140 0.000 0.932 184 D HN 0.380 nan 8.370 nan 0.000 0.509 185 F N 3.211 123.257 119.950 0.160 0.000 2.578 185 F HA 0.087 4.633 4.527 0.031 0.000 0.376 185 F C 0.641 176.465 175.800 0.041 0.000 1.085 185 F CA -0.592 57.465 58.000 0.096 0.000 1.260 185 F CB 0.576 39.525 39.000 -0.085 0.000 1.095 185 F HN 0.020 nan 8.300 nan 0.000 0.573 186 E N 3.918 123.752 120.200 -0.610 0.000 2.202 186 E HA 0.570 4.938 4.350 0.031 0.000 0.272 186 E C 0.423 176.640 176.600 -0.639 0.000 0.951 186 E CA -0.627 55.511 56.400 -0.437 0.000 0.813 186 E CB 1.581 31.140 29.700 -0.234 0.000 1.151 186 E HN 0.947 nan 8.360 nan 0.000 0.398 187 G N 2.300 110.920 108.800 -0.299 0.000 2.137 187 G HA2 -0.303 3.676 3.960 0.031 0.000 0.237 187 G HA3 -0.303 3.676 3.960 0.031 0.000 0.237 187 G C -0.139 174.721 174.900 -0.067 0.000 1.002 187 G CA 0.163 45.148 45.100 -0.193 0.000 0.702 187 G HN 0.684 nan 8.290 nan 0.000 0.515 188 N N 0.112 118.846 118.700 0.058 0.000 2.468 188 N HA 0.413 5.172 4.740 0.031 0.000 0.265 188 N C 0.710 176.309 175.510 0.148 0.000 1.199 188 N CA 0.280 53.493 53.050 0.272 0.000 0.928 188 N CB 0.881 39.593 38.487 0.374 0.000 1.059 188 N HN 0.222 nan 8.380 nan 0.000 0.467 192 E N -0.008 120.190 120.200 -0.003 0.000 2.070 192 E HA -0.097 4.272 4.350 0.031 0.000 0.197 192 E C 1.565 178.088 176.600 -0.129 0.000 1.004 192 E CA 2.177 58.540 56.400 -0.062 0.000 0.805 192 E CB -0.477 29.195 29.700 -0.048 0.000 0.744 192 E HN 0.605 nan 8.360 nan 0.000 0.451 193 Y N 1.426 121.565 120.300 -0.268 0.000 2.114 193 Y HA -0.248 4.321 4.550 0.032 0.000 0.284 193 Y C 2.301 177.999 175.900 -0.336 0.000 1.143 193 Y CA 2.132 60.026 58.100 -0.343 0.000 1.135 193 Y CB -0.205 38.007 38.460 -0.413 0.000 0.980 193 Y HN 0.047 nan 8.280 nan 0.000 0.499 194 E N -0.384 119.603 120.200 -0.354 0.000 2.070 194 E HA -0.374 3.994 4.350 0.031 0.000 0.197 194 E C 2.237 178.739 176.600 -0.164 0.000 1.004 194 E CA 1.630 57.916 56.400 -0.190 0.000 0.805 194 E CB -0.216 29.528 29.700 0.072 0.000 0.744 194 E HN 0.495 nan 8.360 nan 0.000 0.451 195 Q N 0.859 120.558 119.800 -0.168 0.000 2.234 195 Q HA -0.140 4.219 4.340 0.031 0.000 0.206 195 Q C 1.680 177.507 176.000 -0.290 0.000 0.980 195 Q CA 1.437 57.134 55.803 -0.175 0.000 0.869 195 Q CB 0.055 28.715 28.738 -0.130 0.000 0.912 195 Q HN 0.064 nan 8.270 nan 0.000 0.436 196 K N -1.206 118.887 120.400 -0.511 0.000 2.365 196 K HA -0.070 4.268 4.320 0.031 0.000 0.199 196 K C 0.284 176.367 176.600 -0.861 0.000 1.045 196 K CA 0.734 56.547 56.287 -0.790 0.000 0.962 196 K CB 0.204 31.974 32.500 -1.216 0.000 0.759 196 K HN 0.260 nan 8.250 nan 0.000 0.469 197 F N -0.748 119.060 119.950 -0.237 0.000 2.746 197 F HA 0.059 4.604 4.527 0.031 0.000 0.320 197 F C 1.849 177.577 175.800 -0.120 0.000 1.097 197 F CA -0.230 57.650 58.000 -0.199 0.000 1.195 197 F CB -0.068 38.756 39.000 -0.293 0.000 1.056 197 F HN -0.129 nan 8.300 nan 0.000 0.562 198 S N -0.182 115.518 115.700 -0.001 0.000 2.461 198 S HA -0.260 4.229 4.470 0.031 0.000 0.246 198 S C 1.238 175.818 174.600 -0.033 0.000 1.007 198 S CA 1.807 59.980 58.200 -0.044 0.000 0.976 198 S CB -0.870 62.247 63.200 -0.139 0.000 0.763 198 S HN 0.595 nan 8.310 nan 0.000 0.508 199 N N 0.428 119.121 118.700 -0.011 0.000 2.236 199 N HA 0.150 4.908 4.740 0.031 0.000 0.196 199 N C 0.657 176.177 175.510 0.016 0.000 1.114 199 N CA 0.006 53.050 53.050 -0.009 0.000 0.859 199 N CB 0.261 38.734 38.487 -0.022 0.000 0.982 199 N HN 0.302 nan 8.380 nan 0.000 0.493 200 K N 0.397 120.825 120.400 0.046 0.000 2.399 200 K HA 0.167 4.505 4.320 0.031 0.000 0.204 200 K C 0.521 177.131 176.600 0.017 0.000 1.023 200 K CA -0.066 56.244 56.287 0.038 0.000 1.127 200 K CB 0.995 33.536 32.500 0.070 0.000 0.856 200 K HN 0.125 nan 8.250 nan 0.000 0.514 201 G N 3.882 112.701 108.800 0.031 0.000 2.350 201 G HA2 -0.310 3.669 3.960 0.031 0.000 0.298 201 G HA3 -0.310 3.669 3.960 0.031 0.000 0.298 201 G C -0.051 174.854 174.900 0.008 0.000 1.037 201 G CA 0.529 45.647 45.100 0.030 0.000 1.074 201 G HN 0.582 nan 8.290 nan 0.000 0.511 202 Q N -0.957 118.863 119.800 0.033 0.000 2.327 202 Q HA 0.555 4.913 4.340 0.031 0.000 0.254 202 Q C -0.037 175.894 176.000 -0.115 0.000 0.952 202 Q CA -0.876 54.902 55.803 -0.042 0.000 0.884 202 Q CB 1.954 30.671 28.738 -0.035 0.000 1.224 202 Q HN 0.240 nan 8.270 nan 0.000 0.422 203 V N 4.779 124.569 119.914 -0.207 0.000 2.405 203 V HA 0.147 4.285 4.120 0.031 0.000 0.264 203 V C -0.025 175.714 176.094 -0.592 0.000 1.048 203 V CA -0.387 61.679 62.300 -0.390 0.000 0.966 203 V CB 0.308 31.886 31.823 -0.408 0.000 1.015 203 V HN 0.700 nan 8.190 nan 0.000 0.477 204 I N 5.943 126.135 120.570 -0.630 0.000 2.339 204 I HA 0.393 4.582 4.170 0.031 0.000 0.290 204 I C -0.281 175.386 176.117 -0.750 0.000 0.994 204 I CA -0.759 60.163 61.300 -0.631 0.000 1.191 204 I CB 1.119 38.775 38.000 -0.572 0.000 1.343 204 I HN 0.457 nan 8.210 nan 0.000 0.458 205 Y N 5.630 125.563 120.300 -0.613 0.000 2.308 205 Y HA 0.596 5.164 4.550 0.031 0.000 0.329 205 Y C 0.630 176.006 175.900 -0.872 0.000 1.111 205 Y CA -0.477 57.039 58.100 -0.972 0.000 1.179 205 Y CB 1.101 38.438 38.460 -1.872 0.000 1.201 205 Y HN 0.474 nan 8.280 nan 0.000 0.483 206 R N 1.519 121.818 120.500 -0.335 0.000 2.725 206 R HA 0.833 5.191 4.340 0.031 0.000 0.277 206 R C -2.260 174.305 176.300 0.442 0.000 0.987 206 R CA -0.889 55.163 56.100 -0.080 0.000 0.901 206 R CB 2.265 32.332 30.300 -0.388 0.000 1.207 206 R HN 0.608 nan 8.270 nan 0.000 0.463 207 V N 2.649 122.811 119.914 0.414 0.000 2.888 207 V HA 0.446 4.585 4.120 0.031 0.000 0.309 207 V C -1.566 174.640 176.094 0.187 0.000 1.114 207 V CA -0.526 62.030 62.300 0.428 0.000 0.940 207 V CB 2.381 34.444 31.823 0.400 0.000 1.021 207 V HN 0.889 nan 8.190 nan 0.000 0.426 208 E N 4.867 125.133 120.200 0.109 0.000 2.129 208 E HA 0.740 5.109 4.350 0.031 0.000 0.268 208 E C -0.497 176.032 176.600 -0.118 0.000 0.900 208 E CA -0.458 55.838 56.400 -0.173 0.000 0.755 208 E CB 1.992 31.493 29.700 -0.332 0.000 1.117 208 E HN 0.927 nan 8.360 nan 0.000 0.410 209 A N 3.467 126.146 122.820 -0.235 0.000 2.356 209 A HA 0.552 4.891 4.320 0.031 0.000 0.323 209 A C -0.744 176.600 177.584 -0.400 0.000 1.119 209 A CA -0.641 51.179 52.037 -0.362 0.000 0.790 209 A CB 1.451 20.017 19.000 -0.723 0.000 1.273 209 A HN 0.661 nan 8.150 nan 0.000 0.452 210 E N 1.409 121.402 120.200 -0.345 0.000 2.234 210 E HA 0.561 4.930 4.350 0.031 0.000 0.266 210 E C -1.280 175.160 176.600 -0.268 0.000 0.877 210 E CA -0.548 55.700 56.400 -0.253 0.000 0.758 210 E CB 0.908 30.551 29.700 -0.094 0.000 1.170 210 E HN 0.471 nan 8.360 nan 0.000 0.415 211 F N 0.000 119.919 119.950 -0.052 0.000 2.286 211 F HA 0.000 4.546 4.527 0.032 0.000 0.279 211 F CA 0.000 58.005 58.000 0.008 0.000 1.383 211 F CB 0.000 39.015 39.000 0.024 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574