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 2avy_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 Q N 0.018 119.837 119.800 0.032 0.000 2.429 2 Q HA 0.221 4.561 4.340 -0.000 0.000 0.201 2 Q C -1.081 174.922 176.000 0.005 0.000 0.599 2 Q CA -0.753 55.060 55.803 0.017 0.000 1.049 2 Q CB 0.029 28.776 28.738 0.014 0.000 1.424 2 Q HN 0.296 nan 8.270 nan 0.000 0.334 3 K N 0.790 121.196 120.400 0.009 0.000 2.525 3 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 3 K C -1.151 175.447 176.600 -0.003 0.000 0.934 3 K CA -0.739 55.536 56.287 -0.019 0.000 0.802 3 K CB 3.107 35.599 32.500 -0.013 0.000 1.295 3 K HN 0.117 nan 8.250 nan 0.000 0.433 4 V N 2.190 122.082 119.914 -0.036 0.000 2.686 4 V HA 0.139 4.259 4.120 -0.000 0.000 0.295 4 V C -0.260 175.847 176.094 0.021 0.000 1.057 4 V CA -0.221 62.081 62.300 0.004 0.000 1.012 4 V CB 0.765 32.574 31.823 -0.023 0.000 1.006 4 V HN 0.744 nan 8.190 nan 0.000 0.477 5 H N 8.900 127.962 119.070 -0.013 0.000 3.184 5 H HA 0.173 4.729 4.556 -0.000 0.000 0.274 5 H C -1.555 173.762 175.328 -0.018 0.000 0.962 5 H CA -1.078 54.969 56.048 -0.003 0.000 1.441 5 H CB 0.918 30.721 29.762 0.069 0.000 1.518 5 H HN 0.487 nan 8.280 nan 0.000 0.539 6 P HA -0.125 nan 4.420 nan 0.000 0.234 6 P C 0.071 177.298 177.300 -0.122 0.000 1.162 6 P CA 0.938 63.921 63.100 -0.195 0.000 0.759 6 P CB 0.596 32.205 31.700 -0.151 0.000 0.813 7 N N -0.237 118.349 118.700 -0.190 0.000 2.684 7 N HA 0.061 4.801 4.740 -0.000 0.000 0.220 7 N C 2.066 177.667 175.510 0.151 0.000 1.037 7 N CA 1.145 54.209 53.050 0.023 0.000 0.975 7 N CB -1.104 37.440 38.487 0.096 0.000 1.426 7 N HN -0.009 nan 8.380 nan 0.000 0.450 8 G N 1.006 110.052 108.800 0.409 0.000 2.432 8 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 8 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 8 G C 1.447 176.421 174.900 0.124 0.000 1.135 8 G CA 0.605 45.857 45.100 0.254 0.000 0.767 8 G HN 0.281 nan 8.290 nan 0.000 0.550 9 I N 0.255 120.888 120.570 0.105 0.000 2.567 9 I HA -0.041 4.129 4.170 -0.000 0.000 0.257 9 I C 2.284 178.407 176.117 0.009 0.000 1.184 9 I CA 0.960 62.287 61.300 0.045 0.000 1.451 9 I CB 0.031 38.041 38.000 0.016 0.000 1.089 9 I HN 0.071 nan 8.210 nan 0.000 0.441 10 R N -0.953 119.542 120.500 -0.009 0.000 2.437 10 R HA 0.280 4.620 4.340 -0.000 0.000 0.257 10 R C 1.818 178.038 176.300 -0.133 0.000 0.927 10 R CA -0.102 55.967 56.100 -0.052 0.000 1.078 10 R CB -0.031 30.245 30.300 -0.041 0.000 1.161 10 R HN 0.288 nan 8.270 nan 0.000 0.529 11 L N 0.222 121.352 121.223 -0.155 0.000 2.357 11 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 11 L C 2.115 178.617 176.870 -0.613 0.000 1.123 11 L CA 1.475 56.071 54.840 -0.408 0.000 0.782 11 L CB -0.377 41.516 42.059 -0.278 0.000 0.910 11 L HN 0.400 nan 8.230 nan 0.000 0.442 12 G N -0.384 108.232 108.800 -0.307 0.000 2.417 12 G HA2 0.041 4.001 3.960 -0.000 0.000 0.212 12 G HA3 0.041 4.001 3.960 -0.000 0.000 0.212 12 G C 0.791 175.566 174.900 -0.208 0.000 1.187 12 G CA 0.116 45.070 45.100 -0.243 0.000 0.804 12 G HN 0.070 nan 8.290 nan 0.000 0.534 13 I N 0.429 120.912 120.570 -0.143 0.000 2.693 13 I HA 0.291 4.461 4.170 -0.000 0.000 0.303 13 I C 1.436 177.489 176.117 -0.106 0.000 1.025 13 I CA -0.813 60.425 61.300 -0.103 0.000 1.086 13 I CB 1.381 39.348 38.000 -0.055 0.000 1.268 13 I HN 0.549 nan 8.210 nan 0.000 0.440 14 V N 1.149 121.010 119.914 -0.089 0.000 1.999 14 V HA -0.257 3.863 4.120 -0.000 0.000 0.091 14 V C -0.264 175.770 176.094 -0.100 0.000 0.455 14 V CA 1.537 63.789 62.300 -0.080 0.000 1.384 14 V CB -2.133 29.654 31.823 -0.060 0.000 1.636 14 V HN 0.926 nan 8.190 nan 0.000 0.895 15 K N 1.407 121.717 120.400 -0.150 0.000 2.687 15 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 15 K C -2.602 173.830 176.600 -0.280 0.000 0.994 15 K CA -0.890 55.291 56.287 -0.177 0.000 0.913 15 K CB 2.442 34.845 32.500 -0.163 0.000 1.202 15 K HN 0.460 nan 8.250 nan 0.000 0.460 16 P HA 0.200 nan 4.420 nan 0.000 0.274 16 P C -0.288 176.923 177.300 -0.149 0.000 1.246 16 P CA -0.443 62.560 63.100 -0.162 0.000 0.795 16 P CB 0.910 32.590 31.700 -0.034 0.000 1.006 17 W N 2.571 123.874 121.300 0.004 0.000 2.316 17 W HA 0.065 4.725 4.660 -0.000 0.000 0.311 17 W C 1.357 177.882 176.519 0.010 0.000 1.217 17 W CA -0.081 57.261 57.345 -0.004 0.000 1.199 17 W CB 0.441 29.877 29.460 -0.039 0.000 1.202 17 W HN 0.438 nan 8.180 nan 0.000 0.528 18 N N 1.348 120.199 118.700 0.251 0.000 2.523 18 N HA -0.108 4.632 4.740 -0.000 0.000 0.208 18 N C -0.382 175.244 175.510 0.193 0.000 1.313 18 N CA 0.282 53.431 53.050 0.165 0.000 0.853 18 N CB 0.350 38.905 38.487 0.113 0.000 1.090 18 N HN 0.173 nan 8.380 nan 0.000 0.463 19 S N -0.750 115.077 115.700 0.212 0.000 2.862 19 S HA 0.014 4.484 4.470 -0.000 0.000 0.148 19 S C -1.313 173.290 174.600 0.005 0.000 0.829 19 S CA -0.647 57.689 58.200 0.227 0.000 0.991 19 S CB -0.503 62.858 63.200 0.268 0.000 1.607 19 S HN 0.333 nan 8.310 nan 0.000 0.474 20 T N 5.495 120.123 114.554 0.124 0.000 2.733 20 T HA 0.749 5.099 4.350 -0.000 0.000 0.294 20 T C -0.657 174.122 174.700 0.131 0.000 0.956 20 T CA -0.063 62.036 62.100 -0.003 0.000 0.987 20 T CB 0.137 69.094 68.868 0.148 0.000 0.920 20 T HN 0.700 nan 8.240 nan 0.000 0.470 21 W N 3.474 124.777 121.300 0.005 0.000 3.064 21 W HA 0.454 5.114 4.660 -0.000 0.000 0.328 21 W C -2.419 174.129 176.519 0.048 0.000 1.210 21 W CA -1.654 55.711 57.345 0.033 0.000 1.178 21 W CB 0.280 29.735 29.460 -0.010 0.000 1.416 21 W HN 0.530 nan 8.180 nan 0.000 0.568 22 F N 1.938 122.088 119.950 0.333 0.000 2.450 22 F HA 0.801 5.328 4.527 -0.000 0.000 0.328 22 F C 0.005 176.052 175.800 0.410 0.000 1.068 22 F CA 0.360 58.505 58.000 0.241 0.000 1.007 22 F CB 1.594 40.684 39.000 0.150 0.000 1.251 22 F HN 0.694 nan 8.300 nan 0.000 0.492 23 A N 3.010 125.788 122.820 -0.069 0.000 2.581 23 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 23 A C -1.934 175.711 177.584 0.102 0.000 1.035 23 A CA -0.973 51.203 52.037 0.232 0.000 0.684 23 A CB 0.843 20.082 19.000 0.398 0.000 1.282 23 A HN 0.793 nan 8.150 nan 0.000 0.417 24 N N -0.289 118.543 118.700 0.219 0.000 2.384 24 N HA 0.549 5.289 4.740 -0.000 0.000 0.301 24 N C 0.988 176.588 175.510 0.150 0.000 1.133 24 N CA -0.131 53.002 53.050 0.138 0.000 0.853 24 N CB 1.491 40.076 38.487 0.162 0.000 1.241 24 N HN 0.581 nan 8.380 nan 0.000 0.502 25 T N -0.035 114.535 114.554 0.026 0.000 2.771 25 T HA -0.317 4.033 4.350 -0.000 0.000 0.262 25 T C 1.675 176.424 174.700 0.082 0.000 1.027 25 T CA 1.542 63.645 62.100 0.005 0.000 1.159 25 T CB -0.181 68.664 68.868 -0.039 0.000 0.844 25 T HN 0.442 nan 8.240 nan 0.000 0.478 26 K N 1.046 121.498 120.400 0.086 0.000 1.965 26 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 26 K C 2.441 179.099 176.600 0.096 0.000 1.048 26 K CA 2.069 58.402 56.287 0.078 0.000 0.960 26 K CB -0.331 32.211 32.500 0.069 0.000 0.732 26 K HN 0.514 nan 8.250 nan 0.000 0.444 27 E N 0.163 120.429 120.200 0.109 0.000 2.230 27 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 27 E C 2.171 178.845 176.600 0.123 0.000 0.987 27 E CA 0.540 56.989 56.400 0.082 0.000 0.841 27 E CB -0.862 28.861 29.700 0.039 0.000 0.783 27 E HN 0.371 nan 8.360 nan 0.000 0.481 28 F N 2.346 122.327 119.950 0.051 0.000 2.141 28 F HA -0.314 4.213 4.527 -0.000 0.000 0.300 28 F C 2.432 178.276 175.800 0.074 0.000 1.079 28 F CA 2.108 60.167 58.000 0.099 0.000 1.264 28 F CB -0.173 38.853 39.000 0.043 0.000 1.011 28 F HN 0.174 nan 8.300 nan 0.000 0.487 29 A N -0.029 122.977 122.820 0.310 0.000 1.865 29 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 29 A C 1.691 179.344 177.584 0.115 0.000 1.191 29 A CA 2.364 54.519 52.037 0.196 0.000 0.623 29 A CB -1.030 18.038 19.000 0.114 0.000 0.826 29 A HN 0.490 nan 8.150 nan 0.000 0.444 30 D N -1.304 119.135 120.400 0.065 0.000 2.333 30 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 30 D C 1.643 177.926 176.300 -0.029 0.000 0.984 30 D CA 0.459 54.471 54.000 0.020 0.000 0.873 30 D CB -0.174 40.629 40.800 0.005 0.000 0.935 30 D HN 0.415 nan 8.370 nan 0.000 0.521 31 N N 0.708 119.364 118.700 -0.072 0.000 2.022 31 N HA -0.104 4.636 4.740 -0.000 0.000 0.194 31 N C 1.842 177.242 175.510 -0.182 0.000 1.057 31 N CA 0.944 53.852 53.050 -0.237 0.000 0.849 31 N CB -0.330 37.918 38.487 -0.399 0.000 1.044 31 N HN 0.238 nan 8.380 nan 0.000 0.424 32 L N -1.066 120.130 121.223 -0.045 0.000 2.261 32 L HA -0.110 4.230 4.340 -0.000 0.000 0.216 32 L C 1.816 178.739 176.870 0.089 0.000 1.114 32 L CA 1.707 56.602 54.840 0.092 0.000 0.777 32 L CB -0.543 41.580 42.059 0.106 0.000 0.910 32 L HN 0.219 nan 8.230 nan 0.000 0.440 33 D N 1.193 121.628 120.400 0.059 0.000 2.077 33 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 33 D C 2.273 178.645 176.300 0.120 0.000 0.986 33 D CA 2.151 56.210 54.000 0.097 0.000 0.829 33 D CB 0.103 40.941 40.800 0.064 0.000 0.983 33 D HN 0.598 nan 8.370 nan 0.000 0.453 34 S N 0.674 116.390 115.700 0.026 0.000 2.365 34 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 34 S C 1.656 176.260 174.600 0.007 0.000 1.039 34 S CA 1.857 60.053 58.200 -0.008 0.000 1.033 34 S CB -0.679 62.474 63.200 -0.080 0.000 0.887 34 S HN 0.153 nan 8.310 nan 0.000 0.447 35 D N 0.821 121.221 120.400 0.001 0.000 2.172 35 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 35 D C 1.391 177.766 176.300 0.125 0.000 0.999 35 D CA 1.346 55.370 54.000 0.041 0.000 0.856 35 D CB -0.498 40.355 40.800 0.088 0.000 0.934 35 D HN 0.540 nan 8.370 nan 0.000 0.453 36 F N 1.641 121.603 119.950 0.019 0.000 2.128 36 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 36 F C 1.834 177.656 175.800 0.038 0.000 1.100 36 F CA 1.060 59.081 58.000 0.034 0.000 1.260 36 F CB -0.030 38.990 39.000 0.033 0.000 1.009 36 F HN -0.240 nan 8.300 nan 0.000 0.476 37 K N 1.009 121.341 120.400 -0.113 0.000 2.032 37 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 37 K C 2.327 178.842 176.600 -0.143 0.000 1.048 37 K CA 2.054 58.224 56.287 -0.196 0.000 0.927 37 K CB -1.888 30.581 32.500 -0.051 0.000 0.712 37 K HN 0.444 nan 8.250 nan 0.000 0.441 38 V N -0.047 119.818 119.914 -0.082 0.000 2.307 38 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 38 V C 2.635 178.720 176.094 -0.016 0.000 1.045 38 V CA 1.894 64.165 62.300 -0.049 0.000 1.024 38 V CB -0.690 31.104 31.823 -0.049 0.000 0.651 38 V HN 0.203 nan 8.190 nan 0.000 0.449 39 R N -0.240 120.241 120.500 -0.032 0.000 2.075 39 R HA -0.168 4.171 4.340 -0.000 0.000 0.232 39 R C 2.618 178.879 176.300 -0.065 0.000 1.126 39 R CA 1.741 57.835 56.100 -0.011 0.000 0.963 39 R CB -0.485 29.841 30.300 0.043 0.000 0.858 39 R HN 0.691 nan 8.270 nan 0.000 0.435 40 Q N -0.282 119.386 119.800 -0.220 0.000 2.124 40 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 40 Q C 1.623 177.541 176.000 -0.137 0.000 0.977 40 Q CA 1.630 57.265 55.803 -0.279 0.000 0.850 40 Q CB -0.252 28.084 28.738 -0.670 0.000 0.901 40 Q HN 0.483 nan 8.270 nan 0.000 0.429 41 Y N 0.281 120.467 120.300 -0.191 0.000 2.220 41 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 41 Y C 2.053 177.904 175.900 -0.082 0.000 1.129 41 Y CA 0.824 58.850 58.100 -0.123 0.000 1.161 41 Y CB -0.117 38.276 38.460 -0.111 0.000 0.997 41 Y HN 0.100 nan 8.280 nan 0.000 0.522 42 L N -0.111 121.189 121.223 0.129 0.000 2.351 42 L HA -0.221 4.119 4.340 -0.000 0.000 0.220 42 L C 1.847 178.717 176.870 0.001 0.000 1.127 42 L CA 1.996 56.883 54.840 0.078 0.000 0.786 42 L CB -1.564 40.530 42.059 0.057 0.000 0.914 42 L HN 0.344 nan 8.230 nan 0.000 0.443 43 T N -1.550 112.976 114.554 -0.047 0.000 2.983 43 T HA -0.040 4.310 4.350 -0.000 0.000 0.250 43 T C 1.856 176.488 174.700 -0.112 0.000 1.037 43 T CA 0.305 62.368 62.100 -0.062 0.000 1.142 43 T CB 0.300 69.136 68.868 -0.053 0.000 0.876 43 T HN 0.266 nan 8.240 nan 0.000 0.455 44 K N 1.610 121.889 120.400 -0.201 0.000 2.044 44 K HA -0.130 4.189 4.320 -0.000 0.000 0.210 44 K C 1.844 178.302 176.600 -0.236 0.000 1.049 44 K CA 1.482 57.603 56.287 -0.277 0.000 0.927 44 K CB -0.103 32.090 32.500 -0.512 0.000 0.713 44 K HN 0.408 nan 8.250 nan 0.000 0.443 45 E N -0.008 120.050 120.200 -0.236 0.000 2.465 45 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 45 E C -0.230 176.335 176.600 -0.058 0.000 1.053 45 E CA 0.146 56.471 56.400 -0.125 0.000 0.869 45 E CB 0.410 30.070 29.700 -0.066 0.000 0.977 45 E HN 0.097 nan 8.360 nan 0.000 0.483 46 L N -0.633 120.556 121.223 -0.058 0.000 3.320 46 L HA 0.272 4.612 4.340 -0.000 0.000 0.331 46 L C 0.995 177.847 176.870 -0.030 0.000 1.306 46 L CA 0.030 54.853 54.840 -0.029 0.000 0.892 46 L CB 0.740 42.794 42.059 -0.008 0.000 1.337 46 L HN -0.027 nan 8.230 nan 0.000 0.604 47 A N 0.956 123.750 122.820 -0.043 0.000 1.835 47 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 47 A C 2.045 179.615 177.584 -0.023 0.000 1.199 47 A CA 1.821 53.836 52.037 -0.036 0.000 0.615 47 A CB -0.258 18.716 19.000 -0.045 0.000 0.838 47 A HN 0.546 nan 8.150 nan 0.000 0.444 48 K N 0.144 120.531 120.400 -0.023 0.000 2.574 48 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 48 K C 1.453 178.046 176.600 -0.011 0.000 1.035 48 K CA 0.886 57.164 56.287 -0.016 0.000 0.982 48 K CB -0.360 32.130 32.500 -0.017 0.000 0.795 48 K HN 0.293 nan 8.250 nan 0.000 0.491 49 A N 1.544 124.358 122.820 -0.011 0.000 2.172 49 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 49 A C 1.115 178.699 177.584 -0.000 0.000 1.154 49 A CA 0.750 52.785 52.037 -0.005 0.000 0.701 49 A CB -0.398 18.601 19.000 -0.003 0.000 0.789 49 A HN 0.440 nan 8.150 nan 0.000 0.465 50 S N -1.651 114.048 115.700 -0.002 0.000 3.783 50 S HA -0.147 4.323 4.470 -0.000 0.000 0.360 50 S C 0.040 174.645 174.600 0.009 0.000 1.006 50 S CA 0.440 58.641 58.200 0.000 0.000 1.115 50 S CB -2.257 60.944 63.200 0.001 0.000 0.893 50 S HN 1.548 nan 8.310 nan 0.000 0.475 51 V N 2.168 122.088 119.914 0.010 0.000 2.530 51 V HA 0.671 4.791 4.120 -0.000 0.000 0.282 51 V C 1.038 177.145 176.094 0.022 0.000 1.048 51 V CA 0.966 63.282 62.300 0.026 0.000 0.997 51 V CB 1.622 33.462 31.823 0.027 0.000 0.987 51 V HN 0.715 nan 8.190 nan 0.000 0.477 52 S N 6.186 121.910 115.700 0.040 0.000 2.310 52 S HA 0.273 4.743 4.470 -0.000 0.000 0.176 52 S C 1.167 175.762 174.600 -0.009 0.000 1.002 52 S CA 0.316 58.522 58.200 0.010 0.000 1.105 52 S CB -0.037 63.172 63.200 0.016 0.000 0.852 52 S HN 0.853 nan 8.310 nan 0.000 0.475 53 R N 0.014 120.489 120.500 -0.042 0.000 2.603 53 R HA 0.627 4.967 4.340 -0.000 0.000 0.231 53 R C -0.887 175.429 176.300 0.027 0.000 1.263 53 R CA -0.276 55.775 56.100 -0.081 0.000 1.102 53 R CB 0.658 30.798 30.300 -0.266 0.000 1.527 53 R HN 0.618 nan 8.270 nan 0.000 0.554 54 I N 1.842 122.439 120.570 0.045 0.000 2.707 54 I HA 0.124 4.294 4.170 -0.000 0.000 0.264 54 I C -1.236 174.960 176.117 0.131 0.000 1.469 54 I CA -0.546 60.831 61.300 0.128 0.000 0.914 54 I CB 0.914 38.969 38.000 0.091 0.000 1.419 54 I HN 0.237 nan 8.210 nan 0.000 0.527 55 V N 5.946 125.965 119.914 0.174 0.000 3.432 55 V HA 0.232 4.352 4.120 -0.000 0.000 0.304 55 V C 0.499 176.693 176.094 0.167 0.000 1.107 55 V CA 0.240 62.646 62.300 0.177 0.000 1.153 55 V CB 1.305 33.260 31.823 0.220 0.000 1.072 55 V HN 0.486 nan 8.190 nan 0.000 0.485 56 I N 1.472 122.157 120.570 0.191 0.000 2.603 56 I HA 0.290 4.460 4.170 -0.000 0.000 0.276 56 I C -0.334 175.916 176.117 0.220 0.000 1.133 56 I CA -0.299 61.100 61.300 0.166 0.000 1.070 56 I CB 1.309 39.401 38.000 0.153 0.000 1.215 56 I HN 0.646 nan 8.210 nan 0.000 0.487 57 E N 4.878 125.173 120.200 0.158 0.000 2.373 57 E HA 0.492 4.842 4.350 -0.000 0.000 0.263 57 E C -0.405 176.249 176.600 0.089 0.000 1.073 57 E CA -0.300 56.203 56.400 0.171 0.000 0.894 57 E CB 0.928 30.701 29.700 0.120 0.000 1.008 57 E HN 0.355 nan 8.360 nan 0.000 0.420 58 R N 2.261 122.833 120.500 0.120 0.000 2.810 58 R HA 0.135 4.475 4.340 -0.000 0.000 0.280 58 R C -2.059 174.287 176.300 0.077 0.000 1.517 58 R CA -0.888 55.216 56.100 0.007 0.000 1.063 58 R CB 1.140 31.308 30.300 -0.220 0.000 1.275 58 R HN 0.479 nan 8.270 nan 0.000 0.464 59 P HA 0.085 nan 4.420 nan 0.000 0.213 59 P C -0.200 177.124 177.300 0.040 0.000 1.176 59 P CA 0.538 63.671 63.100 0.055 0.000 0.894 59 P CB 0.559 32.280 31.700 0.036 0.000 0.771 60 A N -0.576 122.250 122.820 0.010 0.000 2.562 60 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 60 A C -0.076 177.496 177.584 -0.020 0.000 1.100 60 A CA -0.544 51.494 52.037 0.002 0.000 0.914 60 A CB 0.406 19.412 19.000 0.010 0.000 1.490 60 A HN 0.024 nan 8.150 nan 0.000 0.391 61 K N -0.222 120.153 120.400 -0.043 0.000 3.209 61 K HA -0.157 4.163 4.320 -0.000 0.000 0.289 61 K C 0.111 176.678 176.600 -0.055 0.000 1.191 61 K CA 1.554 57.809 56.287 -0.054 0.000 0.851 61 K CB -2.321 30.158 32.500 -0.036 0.000 1.242 61 K HN 1.799 nan 8.250 nan 0.000 0.480 62 S N -0.344 115.322 115.700 -0.056 0.000 2.488 62 S HA 0.418 4.888 4.470 -0.000 0.000 0.151 62 S C 0.268 174.837 174.600 -0.051 0.000 1.401 62 S CA -0.964 57.208 58.200 -0.048 0.000 1.221 62 S CB -0.082 63.101 63.200 -0.027 0.000 1.407 62 S HN 0.351 nan 8.310 nan 0.000 0.406 63 I N -0.507 120.015 120.570 -0.080 0.000 2.813 63 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 63 I C 1.321 177.416 176.117 -0.036 0.000 1.196 63 I CA -0.554 60.698 61.300 -0.081 0.000 1.421 63 I CB 0.726 38.650 38.000 -0.127 0.000 1.365 63 I HN 0.402 nan 8.210 nan 0.000 0.591 64 R N 3.988 124.484 120.500 -0.007 0.000 2.048 64 R HA 0.312 4.652 4.340 -0.000 0.000 0.221 64 R C -0.265 176.042 176.300 0.013 0.000 1.174 64 R CA 1.203 57.309 56.100 0.010 0.000 0.971 64 R CB -0.148 30.172 30.300 0.034 0.000 0.863 64 R HN 0.699 nan 8.270 nan 0.000 0.439 65 V N 0.884 120.819 119.914 0.034 0.000 3.419 65 V HA -0.185 3.935 4.120 -0.000 0.000 0.488 65 V C -1.215 174.906 176.094 0.045 0.000 0.682 65 V CA 1.054 63.380 62.300 0.045 0.000 2.031 65 V CB -1.308 30.527 31.823 0.020 0.000 2.473 65 V HN 0.487 nan 8.190 nan 0.000 0.503 66 T N 6.945 121.547 114.554 0.080 0.000 2.833 66 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 66 T C 0.056 174.822 174.700 0.111 0.000 1.015 66 T CA -0.385 61.741 62.100 0.042 0.000 0.963 66 T CB 1.090 69.972 68.868 0.023 0.000 0.955 66 T HN 0.538 nan 8.240 nan 0.000 0.449 67 I N 4.826 125.421 120.570 0.043 0.000 2.256 67 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 67 I C 0.692 176.849 176.117 0.067 0.000 1.127 67 I CA -0.591 60.763 61.300 0.090 0.000 1.247 67 I CB 0.008 38.036 38.000 0.046 0.000 1.460 67 I HN 0.540 nan 8.210 nan 0.000 0.511 68 H N 4.380 123.459 119.070 0.015 0.000 2.848 68 H HA 0.210 4.766 4.556 -0.000 0.000 0.317 68 H C 0.279 175.610 175.328 0.005 0.000 1.046 68 H CA 0.081 56.135 56.048 0.010 0.000 1.470 68 H CB 1.236 31.005 29.762 0.011 0.000 1.483 68 H HN 0.423 nan 8.280 nan 0.000 0.548 69 T N 0.598 115.207 114.554 0.091 0.000 2.956 69 T HA 0.400 4.750 4.350 -0.000 0.000 0.312 69 T C 0.730 175.450 174.700 0.033 0.000 1.151 69 T CA -0.073 62.059 62.100 0.053 0.000 1.024 69 T CB 1.366 70.252 68.868 0.030 0.000 1.140 69 T HN 0.608 nan 8.240 nan 0.000 0.473 70 A N 3.527 126.362 122.820 0.025 0.000 2.014 70 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 70 A C 1.382 178.972 177.584 0.010 0.000 1.163 70 A CA 0.779 52.826 52.037 0.016 0.000 0.652 70 A CB -0.065 18.942 19.000 0.011 0.000 0.808 70 A HN 0.577 nan 8.150 nan 0.000 0.449 71 R N -0.024 120.481 120.500 0.008 0.000 2.575 71 R HA 0.213 4.553 4.340 -0.000 0.000 0.281 71 R C -2.178 174.124 176.300 0.002 0.000 1.272 71 R CA -2.060 54.042 56.100 0.004 0.000 1.417 71 R CB 0.690 30.991 30.300 0.002 0.000 1.121 71 R HN 0.366 nan 8.270 nan 0.000 0.583 72 P HA -0.112 nan 4.420 nan 0.000 0.214 72 P C 1.308 178.605 177.300 -0.005 0.000 1.162 72 P CA 1.156 64.253 63.100 -0.005 0.000 0.874 72 P CB 0.277 31.971 31.700 -0.009 0.000 0.784 73 G N 0.946 109.743 108.800 -0.004 0.000 2.513 73 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 73 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 73 G C 1.694 176.592 174.900 -0.004 0.000 1.160 73 G CA 0.849 45.947 45.100 -0.004 0.000 0.767 73 G HN 0.331 nan 8.290 nan 0.000 0.571 74 I N 0.539 121.107 120.570 -0.003 0.000 2.493 74 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 74 I C 2.053 178.169 176.117 -0.002 0.000 1.160 74 I CA 0.674 61.972 61.300 -0.003 0.000 1.445 74 I CB 0.199 38.197 38.000 -0.003 0.000 1.086 74 I HN 0.068 nan 8.210 nan 0.000 0.433 75 V N 1.162 121.075 119.914 -0.001 0.000 3.623 75 V HA -0.049 4.071 4.120 -0.000 0.000 0.271 75 V C 1.969 178.062 176.094 -0.001 0.000 1.248 75 V CA 0.456 62.756 62.300 0.000 0.000 1.156 75 V CB -0.022 31.802 31.823 0.002 0.000 0.870 75 V HN 0.319 nan 8.190 nan 0.000 0.453 76 I N 0.396 120.964 120.570 -0.003 0.000 2.385 76 I HA 0.353 4.523 4.170 -0.000 0.000 0.244 76 I C 1.315 177.430 176.117 -0.003 0.000 1.089 76 I CA 1.698 62.995 61.300 -0.005 0.000 1.410 76 I CB -1.107 36.890 38.000 -0.006 0.000 1.117 76 I HN 0.441 nan 8.210 nan 0.000 0.429 77 G N 1.966 110.765 108.800 -0.003 0.000 2.603 77 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 77 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 77 G C 0.032 174.930 174.900 -0.003 0.000 1.286 77 G CA -0.244 44.854 45.100 -0.002 0.000 0.871 77 G HN 0.452 nan 8.290 nan 0.000 0.568 78 K N 0.395 120.793 120.400 -0.003 0.000 2.307 78 K HA 0.280 4.600 4.320 -0.000 0.000 0.219 78 K C 0.424 177.022 176.600 -0.004 0.000 1.220 78 K CA 0.458 56.743 56.287 -0.003 0.000 1.208 78 K CB -0.191 32.307 32.500 -0.003 0.000 1.270 78 K HN 0.617 nan 8.250 nan 0.000 0.225 79 K N -0.004 120.394 120.400 -0.004 0.000 3.069 79 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 79 K C 0.689 177.286 176.600 -0.005 0.000 1.082 79 K CA 1.138 57.423 56.287 -0.005 0.000 0.782 79 K CB -2.253 30.244 32.500 -0.004 0.000 1.230 79 K HN 0.979 nan 8.250 nan 0.000 0.488 80 G N -1.009 107.788 108.800 -0.005 0.000 3.254 80 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 80 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 80 G C 0.747 175.645 174.900 -0.004 0.000 0.964 80 G CA 0.516 45.613 45.100 -0.005 0.000 0.823 80 G HN 0.229 nan 8.290 nan 0.000 0.579 81 E N 1.625 121.824 120.200 -0.003 0.000 1.995 81 E HA -0.085 4.265 4.350 -0.000 0.000 0.207 81 E C 1.894 178.494 176.600 0.001 0.000 1.016 81 E CA 2.371 58.771 56.400 -0.001 0.000 0.865 81 E CB -0.376 29.323 29.700 -0.001 0.000 0.797 81 E HN 0.332 nan 8.360 nan 0.000 0.491 82 D N -0.370 120.032 120.400 0.002 0.000 2.137 82 D HA -0.202 4.437 4.640 -0.000 0.000 0.189 82 D C 2.097 178.399 176.300 0.005 0.000 0.998 82 D CA 2.209 56.212 54.000 0.005 0.000 0.839 82 D CB -0.684 40.119 40.800 0.004 0.000 0.962 82 D HN 0.117 nan 8.370 nan 0.000 0.446 83 V N 0.788 120.702 119.914 0.000 0.000 2.226 83 V HA -0.353 3.767 4.120 -0.000 0.000 0.254 83 V C 2.380 178.471 176.094 -0.004 0.000 1.065 83 V CA 2.372 64.670 62.300 -0.003 0.000 1.039 83 V CB -0.665 31.155 31.823 -0.006 0.000 0.653 83 V HN 0.316 nan 8.190 nan 0.000 0.450 84 E N -0.048 120.149 120.200 -0.005 0.000 2.065 84 E HA -0.349 4.001 4.350 -0.000 0.000 0.201 84 E C 2.342 178.937 176.600 -0.008 0.000 1.016 84 E CA 2.336 58.731 56.400 -0.008 0.000 0.818 84 E CB -0.183 29.513 29.700 -0.007 0.000 0.749 84 E HN 0.576 nan 8.360 nan 0.000 0.453 85 K N 0.130 120.528 120.400 -0.002 0.000 1.987 85 K HA -0.209 4.111 4.320 -0.000 0.000 0.216 85 K C 2.405 179.004 176.600 -0.002 0.000 1.051 85 K CA 2.049 58.337 56.287 0.002 0.000 0.942 85 K CB -0.264 32.246 32.500 0.016 0.000 0.722 85 K HN 0.137 nan 8.250 nan 0.000 0.444 86 L N 0.104 121.332 121.223 0.008 0.000 1.955 86 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 86 L C 2.756 179.615 176.870 -0.019 0.000 1.072 86 L CA 1.695 56.538 54.840 0.006 0.000 0.755 86 L CB -0.696 41.374 42.059 0.018 0.000 0.888 86 L HN 0.271 nan 8.230 nan 0.000 0.432 87 R N 0.214 120.705 120.500 -0.016 0.000 2.226 87 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 87 R C 2.350 178.630 176.300 -0.033 0.000 1.161 87 R CA 1.421 57.507 56.100 -0.023 0.000 0.997 87 R CB -0.034 30.255 30.300 -0.018 0.000 0.870 87 R HN 0.212 nan 8.270 nan 0.000 0.465 88 K N -0.132 120.246 120.400 -0.035 0.000 2.244 88 K HA 0.020 4.339 4.320 -0.000 0.000 0.200 88 K C 1.740 178.301 176.600 -0.065 0.000 1.052 88 K CA 0.630 56.891 56.287 -0.043 0.000 0.980 88 K CB 0.156 32.635 32.500 -0.034 0.000 0.838 88 K HN 0.077 nan 8.250 nan 0.000 0.481 89 V N 2.400 122.267 119.914 -0.077 0.000 2.568 89 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 89 V C 2.033 178.034 176.094 -0.154 0.000 1.072 89 V CA 1.695 63.913 62.300 -0.137 0.000 1.084 89 V CB -0.504 31.219 31.823 -0.167 0.000 0.676 89 V HN 0.280 nan 8.190 nan 0.000 0.469 90 V N -1.584 118.265 119.914 -0.109 0.000 3.564 90 V HA 0.279 4.399 4.120 -0.000 0.000 0.283 90 V C 1.594 177.632 176.094 -0.093 0.000 1.227 90 V CA 0.405 62.643 62.300 -0.102 0.000 1.217 90 V CB -1.682 30.097 31.823 -0.074 0.000 0.994 90 V HN 0.323 nan 8.190 nan 0.000 0.446 91 A N 1.406 124.169 122.820 -0.094 0.000 2.877 91 A HA -0.165 4.155 4.320 -0.000 0.000 0.167 91 A C 1.962 179.499 177.584 -0.079 0.000 1.210 91 A CA 1.306 53.296 52.037 -0.078 0.000 0.889 91 A CB -1.066 17.891 19.000 -0.073 0.000 0.935 91 A HN 0.487 nan 8.150 nan 0.000 0.544 92 D N -0.595 119.759 120.400 -0.076 0.000 2.271 92 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 92 D C 1.712 177.966 176.300 -0.077 0.000 0.983 92 D CA 1.226 55.185 54.000 -0.068 0.000 0.878 92 D CB -0.133 40.631 40.800 -0.060 0.000 0.920 92 D HN 0.410 nan 8.370 nan 0.000 0.479 93 I N 0.056 120.567 120.570 -0.098 0.000 2.399 93 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 93 I C 1.793 177.856 176.117 -0.089 0.000 1.146 93 I CA 1.719 62.957 61.300 -0.104 0.000 1.412 93 I CB 0.103 38.017 38.000 -0.142 0.000 1.076 93 I HN 0.071 nan 8.210 nan 0.000 0.432 94 A N -1.111 121.656 122.820 -0.089 0.000 2.548 94 A HA 0.412 4.732 4.320 -0.000 0.000 0.236 94 A C 1.459 178.994 177.584 -0.082 0.000 1.246 94 A CA 0.487 52.468 52.037 -0.094 0.000 0.993 94 A CB 0.088 19.022 19.000 -0.109 0.000 1.209 94 A HN 0.499 nan 8.150 nan 0.000 0.570 95 G N 0.093 108.851 108.800 -0.071 0.000 2.296 95 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.282 95 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.282 95 G C 0.341 175.207 174.900 -0.057 0.000 1.014 95 G CA 1.268 46.333 45.100 -0.058 0.000 0.812 95 G HN 1.954 nan 8.290 nan 0.000 0.508 96 V N -4.505 115.371 119.914 -0.064 0.000 3.147 96 V HA 0.858 4.978 4.120 -0.000 0.000 0.306 96 V C -2.362 173.698 176.094 -0.055 0.000 1.209 96 V CA -2.249 60.016 62.300 -0.059 0.000 1.023 96 V CB 2.218 33.998 31.823 -0.071 0.000 1.059 96 V HN 0.079 nan 8.190 nan 0.000 0.435 97 P HA 0.265 nan 4.420 nan 0.000 0.262 97 P C -0.078 177.197 177.300 -0.042 0.000 1.455 97 P CA 0.626 63.702 63.100 -0.040 0.000 1.217 97 P CB 0.284 31.965 31.700 -0.031 0.000 1.625 98 A N 3.786 126.577 122.820 -0.048 0.000 2.289 98 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 98 A C 0.503 178.065 177.584 -0.035 0.000 1.208 98 A CA -0.365 51.643 52.037 -0.048 0.000 0.845 98 A CB 0.503 19.467 19.000 -0.060 0.000 1.125 98 A HN 0.333 nan 8.150 nan 0.000 0.517 99 Q N 0.552 120.336 119.800 -0.027 0.000 2.214 99 Q HA 0.683 5.023 4.340 -0.000 0.000 0.168 99 Q C -0.280 175.711 176.000 -0.015 0.000 1.047 99 Q CA -0.190 55.602 55.803 -0.019 0.000 1.102 99 Q CB 0.852 29.582 28.738 -0.013 0.000 1.458 99 Q HN 0.718 nan 8.270 nan 0.000 0.561 100 I N 1.210 121.774 120.570 -0.011 0.000 2.763 100 I HA 0.203 4.373 4.170 -0.000 0.000 0.279 100 I C -2.229 173.881 176.117 -0.012 0.000 1.495 100 I CA -0.336 60.959 61.300 -0.008 0.000 1.125 100 I CB 0.820 38.816 38.000 -0.007 0.000 1.467 100 I HN 0.595 nan 8.210 nan 0.000 0.423 101 N N 7.692 126.382 118.700 -0.017 0.000 2.407 101 N HA 0.510 5.250 4.740 -0.000 0.000 0.277 101 N C -0.248 175.227 175.510 -0.059 0.000 0.995 101 N CA -0.417 52.614 53.050 -0.033 0.000 0.903 101 N CB 2.356 40.824 38.487 -0.031 0.000 1.218 101 N HN 0.641 nan 8.380 nan 0.000 0.487 102 I N -0.536 119.998 120.570 -0.060 0.000 2.581 102 I HA 0.715 4.885 4.170 -0.000 0.000 0.288 102 I C -0.065 175.971 176.117 -0.135 0.000 1.047 102 I CA -0.590 60.661 61.300 -0.082 0.000 1.374 102 I CB 1.013 38.985 38.000 -0.045 0.000 1.423 102 I HN 0.467 nan 8.210 nan 0.000 0.549 103 A N 4.683 127.376 122.820 -0.211 0.000 2.330 103 A HA 0.500 4.820 4.320 -0.000 0.000 0.313 103 A C -0.454 177.062 177.584 -0.114 0.000 1.124 103 A CA -0.645 51.239 52.037 -0.254 0.000 0.774 103 A CB 0.628 19.230 19.000 -0.662 0.000 1.198 103 A HN 0.843 nan 8.150 nan 0.000 0.465 104 E N 1.847 122.013 120.200 -0.056 0.000 2.290 104 E HA 0.366 4.716 4.350 -0.000 0.000 0.277 104 E C -0.874 175.738 176.600 0.020 0.000 1.035 104 E CA -0.239 56.154 56.400 -0.012 0.000 0.873 104 E CB 0.866 30.559 29.700 -0.010 0.000 1.029 104 E HN 0.412 nan 8.360 nan 0.000 0.419 105 V N 6.593 126.529 119.914 0.036 0.000 2.408 105 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 105 V C 0.461 176.572 176.094 0.028 0.000 1.047 105 V CA -0.332 61.998 62.300 0.049 0.000 0.937 105 V CB 0.611 32.464 31.823 0.051 0.000 0.999 105 V HN 0.570 nan 8.190 nan 0.000 0.472 106 R N 5.793 126.309 120.500 0.026 0.000 2.298 106 R HA 0.261 4.601 4.340 -0.000 0.000 0.310 106 R C -0.273 176.034 176.300 0.012 0.000 1.068 106 R CA -0.383 55.727 56.100 0.015 0.000 0.957 106 R CB -0.126 30.182 30.300 0.013 0.000 1.003 106 R HN 0.742 nan 8.270 nan 0.000 0.454 107 K N 3.364 123.769 120.400 0.009 0.000 5.393 107 K HA -0.083 4.237 4.320 -0.000 0.000 0.381 107 K C -1.959 174.645 176.600 0.006 0.000 1.015 107 K CA 0.531 56.822 56.287 0.007 0.000 1.190 107 K CB -0.419 32.084 32.500 0.005 0.000 1.752 107 K HN 0.613 nan 8.250 nan 0.000 0.409 108 P HA -0.097 nan 4.420 nan 0.000 0.251 108 P C -0.029 177.272 177.300 0.001 0.000 1.251 108 P CA 0.919 64.022 63.100 0.004 0.000 0.763 108 P CB 0.354 32.057 31.700 0.005 0.000 1.067 109 E N -0.863 119.339 120.200 0.003 0.000 2.481 109 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 109 E C 1.543 178.146 176.600 0.005 0.000 1.027 109 E CA 0.213 56.615 56.400 0.004 0.000 0.900 109 E CB -0.064 29.641 29.700 0.008 0.000 0.993 109 E HN 0.268 nan 8.360 nan 0.000 0.482 110 L N -0.054 121.170 121.223 0.003 0.000 2.731 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.240 110 L C 0.258 177.125 176.870 -0.006 0.000 1.120 110 L CA -0.155 54.687 54.840 0.003 0.000 0.913 110 L CB 0.394 42.453 42.059 0.001 0.000 1.213 110 L HN 0.001 nan 8.230 nan 0.000 0.515 111 D N 0.537 120.930 120.400 -0.012 0.000 2.277 111 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 111 D C 1.079 177.354 176.300 -0.040 0.000 1.134 111 D CA 0.360 54.346 54.000 -0.025 0.000 0.863 111 D CB 1.813 42.601 40.800 -0.020 0.000 1.143 111 D HN 0.134 nan 8.370 nan 0.000 0.458 112 A N 4.721 127.505 122.820 -0.059 0.000 1.837 112 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 112 A C 1.944 179.458 177.584 -0.117 0.000 1.210 112 A CA 2.100 54.076 52.037 -0.101 0.000 0.632 112 A CB -0.814 18.097 19.000 -0.147 0.000 0.843 112 A HN 0.703 nan 8.150 nan 0.000 0.448 113 K N -0.246 120.081 120.400 -0.121 0.000 2.031 113 K HA -0.250 4.070 4.320 -0.000 0.000 0.228 113 K C 1.767 178.320 176.600 -0.078 0.000 1.050 113 K CA 2.562 58.785 56.287 -0.106 0.000 0.980 113 K CB -1.020 31.435 32.500 -0.076 0.000 0.738 113 K HN 0.495 nan 8.250 nan 0.000 0.451 114 L N -0.253 120.938 121.223 -0.052 0.000 1.971 114 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 114 L C 2.333 179.180 176.870 -0.038 0.000 1.072 114 L CA 1.745 56.564 54.840 -0.035 0.000 0.758 114 L CB -0.890 41.156 42.059 -0.021 0.000 0.889 114 L HN 0.074 nan 8.230 nan 0.000 0.433 115 V N 0.095 119.985 119.914 -0.040 0.000 2.794 115 V HA -0.290 3.830 4.120 -0.000 0.000 0.260 115 V C 2.467 178.531 176.094 -0.049 0.000 1.103 115 V CA 1.702 63.981 62.300 -0.035 0.000 1.125 115 V CB -1.130 30.676 31.823 -0.029 0.000 0.702 115 V HN 0.517 nan 8.190 nan 0.000 0.494 116 A N -0.384 122.391 122.820 -0.075 0.000 1.887 116 A HA -0.057 4.263 4.320 -0.000 0.000 0.210 116 A C 2.002 179.547 177.584 -0.064 0.000 1.221 116 A CA 0.916 52.898 52.037 -0.092 0.000 0.635 116 A CB -0.353 18.556 19.000 -0.152 0.000 0.881 116 A HN 0.471 nan 8.150 nan 0.000 0.456 117 D N 0.955 121.321 120.400 -0.057 0.000 2.218 117 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 117 D C 2.328 178.615 176.300 -0.022 0.000 0.976 117 D CA 1.681 55.660 54.000 -0.036 0.000 0.853 117 D CB -0.173 40.609 40.800 -0.031 0.000 0.939 117 D HN 0.574 nan 8.370 nan 0.000 0.481 118 S N 1.329 117.016 115.700 -0.022 0.000 2.329 118 S HA -0.157 4.313 4.470 -0.000 0.000 0.215 118 S C 2.162 176.758 174.600 -0.007 0.000 1.031 118 S CA 0.375 58.568 58.200 -0.012 0.000 0.985 118 S CB -0.693 62.501 63.200 -0.011 0.000 0.917 118 S HN 0.154 nan 8.310 nan 0.000 0.441 119 I N 3.798 124.363 120.570 -0.009 0.000 2.185 119 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 119 I C 2.534 178.655 176.117 0.006 0.000 1.088 119 I CA 2.379 63.680 61.300 0.001 0.000 1.347 119 I CB -1.221 36.778 38.000 -0.002 0.000 1.041 119 I HN 0.665 nan 8.210 nan 0.000 0.415 120 T N -2.726 111.825 114.554 -0.004 0.000 2.746 120 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 120 T C 2.110 176.815 174.700 0.009 0.000 1.039 120 T CA 1.616 63.715 62.100 -0.001 0.000 1.142 120 T CB -1.107 67.752 68.868 -0.015 0.000 0.866 120 T HN 0.399 nan 8.240 nan 0.000 0.444 121 S N 1.129 116.833 115.700 0.006 0.000 2.402 121 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 121 S C 2.292 176.899 174.600 0.011 0.000 1.021 121 S CA 1.071 59.276 58.200 0.009 0.000 0.974 121 S CB -0.485 62.716 63.200 0.003 0.000 0.800 121 S HN 0.675 nan 8.310 nan 0.000 0.484 122 Q N 0.366 120.174 119.800 0.013 0.000 2.119 122 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 122 Q C 2.257 178.273 176.000 0.027 0.000 0.972 122 Q CA 1.346 57.159 55.803 0.017 0.000 0.847 122 Q CB -0.343 28.405 28.738 0.017 0.000 0.903 122 Q HN 0.519 nan 8.270 nan 0.000 0.433 123 L N 0.977 122.221 121.223 0.035 0.000 2.042 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 123 L C 2.166 179.057 176.870 0.035 0.000 1.076 123 L CA 1.146 56.016 54.840 0.050 0.000 0.749 123 L CB -0.507 41.581 42.059 0.049 0.000 0.893 123 L HN 0.230 nan 8.230 nan 0.000 0.432 124 E N 0.057 120.270 120.200 0.023 0.000 2.409 124 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 124 E C 1.623 178.226 176.600 0.006 0.000 1.024 124 E CA 0.505 56.913 56.400 0.013 0.000 0.861 124 E CB -0.091 29.619 29.700 0.016 0.000 0.788 124 E HN 0.238 nan 8.360 nan 0.000 0.521 125 R N 0.995 121.503 120.500 0.012 0.000 2.391 125 R HA 0.038 4.378 4.340 -0.000 0.000 0.249 125 R C -0.379 175.929 176.300 0.014 0.000 0.957 125 R CA 0.007 56.112 56.100 0.009 0.000 1.093 125 R CB -0.188 30.118 30.300 0.010 0.000 1.156 125 R HN -0.072 nan 8.270 nan 0.000 0.526 126 R N -0.980 119.531 120.500 0.019 0.000 3.261 126 R HA -0.117 4.223 4.340 -0.000 0.000 0.257 126 R C -0.788 175.537 176.300 0.041 0.000 1.014 126 R CA 0.984 57.101 56.100 0.028 0.000 0.681 126 R CB -2.966 27.344 30.300 0.016 0.000 1.155 126 R HN 0.234 nan 8.270 nan 0.000 0.424 127 V N -2.610 117.337 119.914 0.055 0.000 2.769 127 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 127 V C 0.999 177.148 176.094 0.091 0.000 1.061 127 V CA -1.363 60.970 62.300 0.055 0.000 0.931 127 V CB 2.374 34.219 31.823 0.037 0.000 1.010 127 V HN 0.229 nan 8.190 nan 0.000 0.433 128 M N 4.859 124.498 119.600 0.065 0.000 2.327 128 M HA 0.167 4.647 4.480 -0.000 0.000 0.353 128 M C 0.955 177.267 176.300 0.020 0.000 1.539 128 M CA 0.224 55.558 55.300 0.057 0.000 1.039 128 M CB 0.130 32.697 32.600 -0.056 0.000 1.967 128 M HN 0.952 nan 8.290 nan 0.000 0.459 129 F N 2.440 122.383 119.950 -0.013 0.000 2.065 129 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 129 F C 2.242 177.992 175.800 -0.083 0.000 1.112 129 F CA 1.580 59.556 58.000 -0.041 0.000 1.212 129 F CB -0.967 38.008 39.000 -0.042 0.000 0.975 129 F HN 0.561 nan 8.300 nan 0.000 0.476 130 R N 0.714 120.577 120.500 -1.062 0.000 2.113 130 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 130 R C 2.474 178.588 176.300 -0.310 0.000 1.142 130 R CA 2.128 57.790 56.100 -0.730 0.000 0.953 130 R CB -0.325 29.519 30.300 -0.761 0.000 0.860 130 R HN 0.369 nan 8.270 nan 0.000 0.438 131 R N -0.121 120.243 120.500 -0.226 0.000 2.113 131 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 131 R C 2.435 178.703 176.300 -0.052 0.000 1.129 131 R CA 1.778 57.822 56.100 -0.093 0.000 0.915 131 R CB -0.668 29.592 30.300 -0.067 0.000 0.837 131 R HN 0.351 nan 8.270 nan 0.000 0.430 132 A N 1.454 124.248 122.820 -0.043 0.000 1.858 132 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 132 A C 2.227 179.802 177.584 -0.015 0.000 1.190 132 A CA 1.655 53.684 52.037 -0.014 0.000 0.617 132 A CB -0.665 18.336 19.000 0.003 0.000 0.827 132 A HN 0.399 nan 8.150 nan 0.000 0.443 133 M N -0.769 118.808 119.600 -0.038 0.000 2.108 133 M HA -0.270 4.210 4.480 -0.000 0.000 0.257 133 M C 2.093 178.384 176.300 -0.016 0.000 1.071 133 M CA 2.588 57.860 55.300 -0.047 0.000 1.093 133 M CB -0.222 32.300 32.600 -0.128 0.000 1.345 133 M HN 0.528 nan 8.290 nan 0.000 0.403 134 K N -0.526 119.872 120.400 -0.003 0.000 2.019 134 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 134 K C 2.287 178.936 176.600 0.082 0.000 1.032 134 K CA 0.841 57.205 56.287 0.129 0.000 0.947 134 K CB -0.279 32.360 32.500 0.231 0.000 0.757 134 K HN 0.240 nan 8.250 nan 0.000 0.444 135 R N 0.412 120.943 120.500 0.052 0.000 2.064 135 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 135 R C 1.925 178.241 176.300 0.026 0.000 1.144 135 R CA 1.567 57.689 56.100 0.036 0.000 0.932 135 R CB -0.577 29.737 30.300 0.023 0.000 0.833 135 R HN 0.320 nan 8.270 nan 0.000 0.429 136 A N 0.219 123.049 122.820 0.016 0.000 2.272 136 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 136 A C 1.433 179.026 177.584 0.015 0.000 1.183 136 A CA 1.217 53.261 52.037 0.012 0.000 0.719 136 A CB 0.019 19.024 19.000 0.007 0.000 0.771 136 A HN 0.298 nan 8.150 nan 0.000 0.484 137 V N -1.959 117.969 119.914 0.024 0.000 3.408 137 V HA -0.017 4.103 4.120 -0.000 0.000 0.263 137 V C 1.997 178.114 176.094 0.037 0.000 1.503 137 V CA 0.612 62.928 62.300 0.027 0.000 1.046 137 V CB -0.108 31.733 31.823 0.031 0.000 0.851 137 V HN 0.695 nan 8.190 nan 0.000 0.435 138 Q N 1.488 121.314 119.800 0.043 0.000 2.297 138 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 138 Q C 1.692 177.713 176.000 0.034 0.000 0.981 138 Q CA 2.224 58.054 55.803 0.045 0.000 0.876 138 Q CB -0.234 28.532 28.738 0.046 0.000 0.921 138 Q HN 0.821 nan 8.270 nan 0.000 0.446 139 N N 0.555 119.271 118.700 0.027 0.000 2.094 139 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 139 N C 1.797 177.321 175.510 0.023 0.000 1.023 139 N CA 1.025 54.088 53.050 0.022 0.000 0.857 139 N CB -0.332 38.164 38.487 0.016 0.000 1.013 139 N HN 0.312 nan 8.380 nan 0.000 0.426 140 A N 0.466 123.302 122.820 0.026 0.000 2.148 140 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 140 A C 2.049 179.653 177.584 0.033 0.000 1.161 140 A CA 1.349 53.402 52.037 0.028 0.000 0.662 140 A CB -0.373 18.647 19.000 0.033 0.000 0.799 140 A HN 0.238 nan 8.150 nan 0.000 0.466 141 M N -2.178 117.442 119.600 0.033 0.000 2.492 141 M HA 0.234 4.714 4.480 -0.000 0.000 0.255 141 M C 1.820 178.136 176.300 0.027 0.000 1.139 141 M CA 0.860 56.181 55.300 0.034 0.000 1.096 141 M CB 0.043 32.664 32.600 0.035 0.000 1.360 141 M HN 0.393 nan 8.290 nan 0.000 0.480 142 R N -0.711 119.802 120.500 0.022 0.000 2.140 142 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 142 R C 0.724 177.033 176.300 0.015 0.000 1.059 142 R CA 0.724 56.835 56.100 0.018 0.000 1.000 142 R CB 0.191 30.501 30.300 0.016 0.000 0.910 142 R HN 0.204 nan 8.270 nan 0.000 0.455 143 L N 0.263 121.495 121.223 0.015 0.000 2.627 143 L HA 0.340 4.680 4.340 -0.000 0.000 0.232 143 L C 1.003 177.881 176.870 0.012 0.000 1.150 143 L CA 1.027 55.874 54.840 0.012 0.000 0.917 143 L CB -0.850 41.215 42.059 0.010 0.000 1.104 143 L HN 0.495 nan 8.230 nan 0.000 0.445 144 G N -1.172 107.637 108.800 0.016 0.000 2.301 144 G HA2 0.338 4.298 3.960 -0.000 0.000 0.194 144 G HA3 0.338 4.298 3.960 -0.000 0.000 0.194 144 G C -0.297 174.618 174.900 0.025 0.000 1.266 144 G CA -0.252 44.858 45.100 0.017 0.000 1.210 144 G HN 0.822 nan 8.290 nan 0.000 0.524 145 A N -1.104 121.729 122.820 0.022 0.000 2.592 145 A HA 0.384 4.704 4.320 -0.000 0.000 0.681 145 A C 0.293 177.920 177.584 0.072 0.000 0.230 145 A CA 2.086 54.144 52.037 0.036 0.000 0.108 145 A CB -1.080 17.944 19.000 0.041 0.000 3.942 145 A HN 2.339 nan 8.150 nan 0.000 0.546 146 K N 1.222 121.701 120.400 0.133 0.000 2.753 146 K HA 0.587 4.907 4.320 -0.000 0.000 0.185 146 K C 0.199 176.955 176.600 0.261 0.000 1.071 146 K CA 0.029 56.428 56.287 0.187 0.000 0.999 146 K CB 0.689 33.325 32.500 0.226 0.000 1.244 146 K HN 2.663 nan 8.250 nan 0.000 0.594 147 G N 2.227 111.119 108.800 0.153 0.000 3.055 147 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 147 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 147 G C -1.290 173.696 174.900 0.143 0.000 1.212 147 G CA -0.823 44.345 45.100 0.113 0.000 0.822 147 G HN 0.724 nan 8.290 nan 0.000 0.610 148 I N 1.216 121.840 120.570 0.089 0.000 2.599 148 I HA 0.615 4.785 4.170 -0.000 0.000 0.285 148 I C -0.643 175.527 176.117 0.088 0.000 1.168 148 I CA -0.993 60.375 61.300 0.114 0.000 1.060 148 I CB 1.265 39.323 38.000 0.096 0.000 1.249 148 I HN 0.575 nan 8.210 nan 0.000 0.442 149 K N 7.043 127.528 120.400 0.141 0.000 2.263 149 K HA 0.654 4.974 4.320 -0.000 0.000 0.272 149 K C -1.213 175.573 176.600 0.309 0.000 1.033 149 K CA -0.499 55.843 56.287 0.093 0.000 0.884 149 K CB 1.371 33.810 32.500 -0.101 0.000 1.107 149 K HN 0.502 nan 8.250 nan 0.000 0.460 150 V N 2.744 122.766 119.914 0.180 0.000 3.096 150 V HA 0.505 4.625 4.120 -0.000 0.000 0.319 150 V C -0.535 175.712 176.094 0.254 0.000 1.082 150 V CA -0.746 61.670 62.300 0.194 0.000 1.022 150 V CB 1.654 33.544 31.823 0.113 0.000 1.103 150 V HN 0.883 nan 8.190 nan 0.000 0.455 151 E N 0.177 120.512 120.200 0.225 0.000 2.406 151 E HA 0.477 4.827 4.350 -0.000 0.000 0.297 151 E C -2.153 174.552 176.600 0.175 0.000 0.917 151 E CA -0.296 56.280 56.400 0.293 0.000 0.795 151 E CB 2.067 32.088 29.700 0.536 0.000 1.285 151 E HN 0.422 nan 8.360 nan 0.000 0.400 152 V N 3.399 123.410 119.914 0.162 0.000 2.384 152 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 152 V C 0.555 176.695 176.094 0.076 0.000 1.020 152 V CA -0.537 61.818 62.300 0.091 0.000 0.850 152 V CB 1.537 33.410 31.823 0.082 0.000 0.987 152 V HN 0.763 nan 8.190 nan 0.000 0.436 153 S N 2.917 118.642 115.700 0.042 0.000 2.700 153 S HA 0.286 4.756 4.470 -0.000 0.000 0.250 153 S C 0.870 175.454 174.600 -0.026 0.000 1.355 153 S CA 0.303 58.519 58.200 0.026 0.000 0.970 153 S CB 0.189 63.394 63.200 0.010 0.000 0.975 153 S HN 1.036 nan 8.310 nan 0.000 0.563 154 G N -1.389 107.390 108.800 -0.036 0.000 2.525 154 G HA2 0.474 4.434 3.960 -0.000 0.000 0.287 154 G HA3 0.474 4.434 3.960 -0.000 0.000 0.287 154 G C 0.062 174.896 174.900 -0.110 0.000 1.350 154 G CA -0.474 44.581 45.100 -0.076 0.000 1.039 154 G HN 0.553 nan 8.290 nan 0.000 0.513 155 R N -2.925 117.493 120.500 -0.137 0.000 3.963 155 R HA -0.157 4.183 4.340 -0.000 0.000 0.394 155 R C 0.051 176.229 176.300 -0.203 0.000 1.131 155 R CA 0.763 56.765 56.100 -0.164 0.000 1.059 155 R CB -2.577 27.659 30.300 -0.105 0.000 1.614 155 R HN 0.468 nan 8.270 nan 0.000 0.546 156 L N 0.161 121.203 121.223 -0.300 0.000 2.477 156 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 156 L C 1.539 178.169 176.870 -0.398 0.000 1.157 156 L CA 0.957 55.501 54.840 -0.493 0.000 0.889 156 L CB 0.136 41.540 42.059 -1.092 0.000 1.158 156 L HN 0.381 nan 8.230 nan 0.000 0.473 157 G N 1.822 110.523 108.800 -0.166 0.000 2.860 157 G HA2 0.055 4.015 3.960 -0.000 0.000 0.553 157 G HA3 0.055 4.015 3.960 -0.000 0.000 0.553 157 G C 0.213 175.074 174.900 -0.064 0.000 1.439 157 G CA -0.634 44.464 45.100 -0.003 0.000 0.879 157 G HN 1.216 nan 8.290 nan 0.000 0.545 158 G N -0.230 108.569 108.800 -0.001 0.000 2.369 158 G HA2 0.680 4.640 3.960 -0.000 0.000 0.287 158 G HA3 0.680 4.640 3.960 -0.000 0.000 0.287 158 G C 0.465 175.285 174.900 -0.134 0.000 1.009 158 G CA 1.617 46.668 45.100 -0.082 0.000 1.393 158 G HN 2.305 nan 8.290 nan 0.000 0.432 159 A N 2.269 124.941 122.820 -0.246 0.000 2.583 159 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 159 A C 0.374 177.824 177.584 -0.223 0.000 1.055 159 A CA -0.333 51.595 52.037 -0.181 0.000 0.714 159 A CB 0.880 19.802 19.000 -0.129 0.000 1.277 159 A HN 0.536 nan 8.150 nan 0.000 0.406 160 E N 1.434 121.542 120.200 -0.154 0.000 2.318 160 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 160 E C -0.134 176.406 176.600 -0.100 0.000 0.998 160 E CA 0.466 56.786 56.400 -0.133 0.000 0.859 160 E CB 0.052 29.699 29.700 -0.089 0.000 0.812 160 E HN 0.596 nan 8.360 nan 0.000 0.492 161 I N 2.867 123.384 120.570 -0.088 0.000 2.260 161 I HA 0.177 4.347 4.170 -0.000 0.000 0.297 161 I C 0.454 176.526 176.117 -0.075 0.000 1.143 161 I CA -0.416 60.845 61.300 -0.066 0.000 1.271 161 I CB -0.518 37.453 38.000 -0.049 0.000 1.461 161 I HN -0.042 nan 8.210 nan 0.000 0.530 162 A N 7.676 130.453 122.820 -0.072 0.000 2.561 162 A HA 0.261 4.581 4.320 -0.000 0.000 0.234 162 A C 0.658 178.208 177.584 -0.056 0.000 1.055 162 A CA 0.156 52.150 52.037 -0.072 0.000 0.756 162 A CB 0.292 19.261 19.000 -0.051 0.000 0.986 162 A HN 0.812 nan 8.150 nan 0.000 0.505 163 R N 1.346 121.807 120.500 -0.066 0.000 2.651 163 R HA 0.505 4.845 4.340 -0.000 0.000 0.278 163 R C -0.880 175.410 176.300 -0.017 0.000 1.010 163 R CA -0.319 55.759 56.100 -0.037 0.000 0.896 163 R CB 1.710 31.989 30.300 -0.035 0.000 1.211 163 R HN 0.707 nan 8.270 nan 0.000 0.456 164 T N 1.437 116.009 114.554 0.031 0.000 2.922 164 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 164 T C -0.932 173.860 174.700 0.154 0.000 1.005 164 T CA -0.253 61.903 62.100 0.094 0.000 1.061 164 T CB 1.278 70.222 68.868 0.127 0.000 1.007 164 T HN 0.581 nan 8.240 nan 0.000 0.502 165 E N 1.363 121.708 120.200 0.242 0.000 2.299 165 E HA 0.441 4.790 4.350 -0.000 0.000 0.265 165 E C -0.528 176.420 176.600 0.581 0.000 0.911 165 E CA -0.602 56.003 56.400 0.342 0.000 0.789 165 E CB 1.311 31.158 29.700 0.245 0.000 1.246 165 E HN 0.700 nan 8.360 nan 0.000 0.427 166 W N 1.384 122.879 121.300 0.324 0.000 3.770 166 W HA 0.112 4.772 4.660 -0.000 0.000 0.434 166 W C -0.331 176.468 176.519 0.468 0.000 2.680 166 W CA -0.088 57.445 57.345 0.315 0.000 1.413 166 W CB 0.138 29.724 29.460 0.211 0.000 2.116 166 W HN 0.428 nan 8.180 nan 0.000 0.469 167 Y N 1.606 122.045 120.300 0.231 0.000 2.724 167 Y HA -0.184 4.366 4.550 -0.000 0.000 0.048 167 Y C 0.037 175.894 175.900 -0.071 0.000 1.916 167 Y CA 0.280 58.422 58.100 0.071 0.000 1.248 167 Y CB -1.521 36.994 38.460 0.092 0.000 1.906 167 Y HN 0.174 nan 8.280 nan 0.000 0.287 168 R N 2.053 122.541 120.500 -0.020 0.000 2.668 168 R HA 0.777 5.117 4.340 -0.000 0.000 0.272 168 R C -1.046 175.227 176.300 -0.044 0.000 1.019 168 R CA -0.799 55.252 56.100 -0.082 0.000 0.894 168 R CB 2.170 32.312 30.300 -0.264 0.000 1.228 168 R HN 0.407 nan 8.270 nan 0.000 0.460 169 E N 0.395 120.583 120.200 -0.020 0.000 2.370 169 E HA 0.480 4.829 4.350 -0.000 0.000 0.259 169 E C 0.497 177.088 176.600 -0.015 0.000 0.947 169 E CA -0.316 56.079 56.400 -0.008 0.000 0.809 169 E CB 1.497 31.207 29.700 0.018 0.000 1.300 169 E HN 0.787 nan 8.360 nan 0.000 0.419 170 G N 1.679 110.475 108.800 -0.007 0.000 2.698 170 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.337 170 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.337 170 G C -0.122 174.743 174.900 -0.058 0.000 1.286 170 G CA 1.343 46.437 45.100 -0.009 0.000 1.000 170 G HN 0.657 nan 8.290 nan 0.000 0.547 171 R N -1.947 118.495 120.500 -0.097 0.000 2.548 171 R HA 0.587 4.927 4.340 -0.000 0.000 0.280 171 R C -1.486 174.574 176.300 -0.399 0.000 1.061 171 R CA -0.849 55.112 56.100 -0.232 0.000 0.915 171 R CB 1.810 31.948 30.300 -0.269 0.000 1.210 171 R HN 0.738 nan 8.270 nan 0.000 0.442 172 V N 2.773 122.472 119.914 -0.358 0.000 2.361 172 V HA 0.287 4.407 4.120 -0.000 0.000 0.252 172 V C -1.987 173.902 176.094 -0.342 0.000 0.986 172 V CA -1.301 60.800 62.300 -0.331 0.000 1.033 172 V CB 0.947 32.684 31.823 -0.143 0.000 1.282 172 V HN 0.772 nan 8.190 nan 0.000 0.514 173 P HA 0.079 nan 4.420 nan 0.000 0.244 173 P C 0.666 177.912 177.300 -0.090 0.000 1.723 173 P CA -0.221 62.727 63.100 -0.254 0.000 1.110 173 P CB 0.515 32.041 31.700 -0.289 0.000 1.972 174 L N -1.888 119.276 121.223 -0.098 0.000 2.675 174 L HA 0.077 4.417 4.340 -0.000 0.000 0.238 174 L C 1.528 178.360 176.870 -0.064 0.000 1.155 174 L CA 1.176 55.974 54.840 -0.070 0.000 0.881 174 L CB -1.832 40.112 42.059 -0.191 0.000 1.008 174 L HN 0.255 nan 8.230 nan 0.000 0.443 175 H N 0.390 119.417 119.070 -0.072 0.000 2.517 175 H HA 0.309 4.865 4.556 -0.000 0.000 0.282 175 H C -0.382 174.932 175.328 -0.024 0.000 1.023 175 H CA 0.318 56.336 56.048 -0.051 0.000 1.169 175 H CB 0.322 30.048 29.762 -0.060 0.000 1.454 175 H HN 0.410 nan 8.280 nan 0.000 0.556 176 T N 0.512 115.133 114.554 0.112 0.000 2.815 176 T HA 0.260 4.610 4.350 -0.000 0.000 0.289 176 T C 1.632 176.381 174.700 0.082 0.000 1.000 176 T CA -0.617 61.542 62.100 0.097 0.000 0.958 176 T CB 1.803 70.729 68.868 0.097 0.000 0.944 176 T HN 0.050 nan 8.240 nan 0.000 0.442 177 L N 1.420 122.678 121.223 0.059 0.000 2.093 177 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 177 L C 2.656 179.546 176.870 0.034 0.000 1.085 177 L CA 1.032 55.893 54.840 0.035 0.000 0.755 177 L CB -0.313 41.759 42.059 0.022 0.000 0.904 177 L HN 0.567 nan 8.230 nan 0.000 0.435 178 R N 0.676 121.202 120.500 0.043 0.000 2.328 178 R HA 0.030 4.370 4.340 -0.000 0.000 0.200 178 R C 1.759 178.095 176.300 0.060 0.000 0.983 178 R CA 0.592 56.713 56.100 0.036 0.000 1.062 178 R CB 0.087 30.407 30.300 0.034 0.000 0.956 178 R HN 0.314 nan 8.270 nan 0.000 0.479 179 A N 1.089 123.975 122.820 0.110 0.000 1.903 179 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 179 A C 0.109 177.718 177.584 0.041 0.000 1.185 179 A CA 0.780 52.955 52.037 0.229 0.000 0.628 179 A CB -0.075 19.179 19.000 0.423 0.000 0.830 179 A HN 0.706 nan 8.150 nan 0.000 0.446 180 D N -0.975 119.440 120.400 0.025 0.000 5.864 180 D HA -0.141 4.499 4.640 -0.000 0.000 0.244 180 D C -1.090 175.177 176.300 -0.054 0.000 1.511 180 D CA 0.948 54.921 54.000 -0.044 0.000 1.451 180 D CB -1.011 39.726 40.800 -0.106 0.000 0.732 180 D HN 0.204 nan 8.370 nan 0.000 0.394 181 I N 2.508 123.100 120.570 0.036 0.000 2.828 181 I HA 0.296 4.466 4.170 -0.000 0.000 0.302 181 I C -0.024 176.145 176.117 0.086 0.000 1.101 181 I CA -0.718 60.645 61.300 0.106 0.000 1.031 181 I CB 1.759 39.909 38.000 0.250 0.000 1.231 181 I HN 0.213 nan 8.210 nan 0.000 0.427 182 D N 3.182 123.635 120.400 0.088 0.000 2.479 182 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 182 D C -1.440 174.895 176.300 0.059 0.000 1.131 182 D CA -0.030 53.996 54.000 0.044 0.000 0.916 182 D CB 0.110 40.913 40.800 0.004 0.000 1.022 182 D HN 0.323 nan 8.370 nan 0.000 0.515 183 Y N 2.952 123.191 120.300 -0.102 0.000 2.387 183 Y HA 0.554 5.104 4.550 -0.000 0.000 0.336 183 Y C -0.735 175.024 175.900 -0.234 0.000 1.067 183 Y CA -0.756 57.189 58.100 -0.259 0.000 1.114 183 Y CB 1.025 39.322 38.460 -0.272 0.000 1.208 183 Y HN 0.354 nan 8.280 nan 0.000 0.458 184 N N 1.852 119.842 118.700 -1.183 0.000 2.935 184 N HA 0.365 5.105 4.740 -0.000 0.000 0.248 184 N C -1.652 173.327 175.510 -0.884 0.000 1.276 184 N CA -0.576 51.949 53.050 -0.876 0.000 0.906 184 N CB 1.491 39.740 38.487 -0.396 0.000 1.564 184 N HN 0.678 nan 8.380 nan 0.000 0.500 185 T N -0.002 114.219 114.554 -0.555 0.000 2.893 185 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 185 T C -0.728 173.846 174.700 -0.211 0.000 0.991 185 T CA -0.616 61.272 62.100 -0.354 0.000 0.950 185 T CB 1.347 70.096 68.868 -0.199 0.000 1.223 185 T HN 0.372 nan 8.240 nan 0.000 0.585 186 S N -0.234 115.382 115.700 -0.140 0.000 2.605 186 S HA 0.205 4.675 4.470 -0.000 0.000 0.324 186 S C -1.426 173.126 174.600 -0.080 0.000 0.978 186 S CA -0.708 57.436 58.200 -0.093 0.000 0.864 186 S CB 0.594 63.738 63.200 -0.093 0.000 1.095 186 S HN 0.658 nan 8.310 nan 0.000 0.460 187 E N 1.837 121.991 120.200 -0.076 0.000 2.504 187 E HA 0.796 5.146 4.350 -0.000 0.000 0.253 187 E C -0.209 176.317 176.600 -0.123 0.000 1.151 187 E CA -1.041 55.272 56.400 -0.146 0.000 0.972 187 E CB 1.307 30.846 29.700 -0.269 0.000 1.247 187 E HN 0.788 nan 8.360 nan 0.000 0.519 188 A N 1.466 124.157 122.820 -0.215 0.000 3.068 188 A HA 0.208 4.528 4.320 -0.000 0.000 0.269 188 A C -1.583 175.964 177.584 -0.061 0.000 1.259 188 A CA -0.723 51.277 52.037 -0.062 0.000 0.938 188 A CB -0.700 18.286 19.000 -0.024 0.000 1.433 188 A HN 0.576 nan 8.150 nan 0.000 0.664 189 H N 1.684 120.753 119.070 -0.002 0.000 3.325 189 H HA 0.345 4.901 4.556 -0.000 0.000 0.242 189 H C 1.132 176.450 175.328 -0.016 0.000 1.117 189 H CA 1.168 57.215 56.048 -0.001 0.000 1.470 189 H CB -0.353 29.407 29.762 -0.004 0.000 1.573 189 H HN 0.510 nan 8.280 nan 0.000 0.501 190 T N -0.676 113.919 114.554 0.068 0.000 2.920 190 T HA 0.079 4.429 4.350 -0.000 0.000 0.292 190 T C 1.879 176.521 174.700 -0.096 0.000 1.093 190 T CA -0.260 61.829 62.100 -0.017 0.000 0.944 190 T CB 0.315 69.162 68.868 -0.035 0.000 1.605 190 T HN 0.650 nan 8.240 nan 0.000 0.590 191 T N -1.316 113.060 114.554 -0.296 0.000 2.822 191 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 191 T C 0.167 174.674 174.700 -0.322 0.000 1.064 191 T CA 1.093 62.940 62.100 -0.421 0.000 1.131 191 T CB -0.932 67.496 68.868 -0.734 0.000 0.858 191 T HN 0.732 nan 8.240 nan 0.000 0.483 192 Y N -1.104 119.201 120.300 0.009 0.000 2.442 192 Y HA 0.652 5.202 4.550 -0.000 0.000 0.330 192 Y C 0.381 176.278 175.900 -0.006 0.000 1.100 192 Y CA -2.168 55.933 58.100 0.003 0.000 1.034 192 Y CB 0.847 39.305 38.460 -0.004 0.000 1.285 192 Y HN 0.480 nan 8.280 nan 0.000 0.440 193 G N 0.339 109.255 108.800 0.193 0.000 2.877 193 G HA2 0.025 3.985 3.960 -0.000 0.000 0.279 193 G HA3 0.025 3.985 3.960 -0.000 0.000 0.279 193 G C -1.433 173.504 174.900 0.063 0.000 1.431 193 G CA -0.403 44.757 45.100 0.100 0.000 0.883 193 G HN 1.357 nan 8.290 nan 0.000 0.547 194 V N 1.080 120.993 119.914 -0.001 0.000 2.320 194 V HA 0.309 4.429 4.120 -0.000 0.000 0.257 194 V C 0.889 176.931 176.094 -0.085 0.000 0.996 194 V CA -0.506 61.742 62.300 -0.087 0.000 0.928 194 V CB 0.653 32.377 31.823 -0.164 0.000 1.169 194 V HN 0.653 nan 8.190 nan 0.000 0.475 195 I N 3.337 123.878 120.570 -0.049 0.000 2.978 195 I HA 0.070 4.240 4.170 -0.000 0.000 0.293 195 I C 1.383 177.464 176.117 -0.061 0.000 1.218 195 I CA 0.992 62.263 61.300 -0.048 0.000 1.393 195 I CB 0.116 38.094 38.000 -0.036 0.000 1.394 195 I HN 0.578 nan 8.210 nan 0.000 0.541 196 G N 5.214 113.987 108.800 -0.045 0.000 2.535 196 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 196 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 196 G C -0.975 173.912 174.900 -0.021 0.000 1.237 196 G CA -0.410 44.665 45.100 -0.043 0.000 0.986 196 G HN 0.453 nan 8.290 nan 0.000 0.494 197 V N -0.798 119.093 119.914 -0.037 0.000 3.077 197 V HA 0.682 4.802 4.120 -0.000 0.000 0.299 197 V C -1.538 174.483 176.094 -0.122 0.000 1.276 197 V CA -0.977 61.297 62.300 -0.042 0.000 0.993 197 V CB 2.332 34.127 31.823 -0.046 0.000 1.076 197 V HN 0.782 nan 8.190 nan 0.000 0.434 198 K N 4.180 124.480 120.400 -0.167 0.000 2.507 198 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 198 K C -1.129 175.140 176.600 -0.551 0.000 0.943 198 K CA -0.667 55.341 56.287 -0.464 0.000 0.808 198 K CB 2.295 34.442 32.500 -0.588 0.000 1.142 198 K HN 0.680 nan 8.250 nan 0.000 0.426 199 V N -0.446 119.128 119.914 -0.567 0.000 2.370 199 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 199 V C -0.732 175.181 176.094 -0.302 0.000 1.029 199 V CA -0.678 61.435 62.300 -0.312 0.000 0.870 199 V CB 0.624 32.327 31.823 -0.201 0.000 0.984 199 V HN 0.720 nan 8.190 nan 0.000 0.451 200 W N 5.725 127.084 121.300 0.098 0.000 2.443 200 W HA 0.584 5.244 4.660 -0.000 0.000 0.303 200 W C -0.775 175.787 176.519 0.072 0.000 0.991 200 W CA -0.997 56.412 57.345 0.107 0.000 1.522 200 W CB 1.590 31.077 29.460 0.045 0.000 1.315 200 W HN 0.567 nan 8.180 nan 0.000 0.419 201 I N 3.299 124.007 120.570 0.231 0.000 2.312 201 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 201 I C -0.244 175.994 176.117 0.200 0.000 1.008 201 I CA -0.816 60.588 61.300 0.174 0.000 1.226 201 I CB 0.856 38.905 38.000 0.082 0.000 1.371 201 I HN 0.052 nan 8.210 nan 0.000 0.468 202 F N 7.384 127.371 119.950 0.062 0.000 2.423 202 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 202 F C 0.421 176.236 175.800 0.025 0.000 1.170 202 F CA -0.631 57.393 58.000 0.040 0.000 1.163 202 F CB 0.151 39.166 39.000 0.024 0.000 1.318 202 F HN 0.309 nan 8.300 nan 0.000 0.569 203 K N 5.699 125.905 120.400 -0.323 0.000 2.142 203 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 203 K C 0.719 177.042 176.600 -0.461 0.000 1.148 203 K CA 0.205 56.325 56.287 -0.279 0.000 1.040 203 K CB -0.112 32.291 32.500 -0.162 0.000 1.569 203 K HN 0.937 nan 8.250 nan 0.000 0.361 204 G N 1.975 110.489 108.800 -0.476 0.000 2.804 204 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 204 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 204 G C 0.252 174.740 174.900 -0.687 0.000 1.386 204 G CA -0.282 44.589 45.100 -0.382 0.000 0.875 204 G HN 0.538 nan 8.290 nan 0.000 0.557 205 E N -0.202 119.857 120.200 -0.235 0.000 3.268 205 E HA 0.430 4.780 4.350 -0.000 0.000 0.447 205 E C 2.059 178.606 176.600 -0.089 0.000 0.300 205 E CA -0.162 56.196 56.400 -0.069 0.000 2.603 205 E CB -0.152 29.615 29.700 0.113 0.000 2.252 205 E HN 1.020 nan 8.360 nan 0.000 0.437 206 I N 0.000 120.562 120.570 -0.013 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 206 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494