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 3is7_1_U DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.881 174.900 -0.032 0.000 0.946 3 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 4 D N 0.796 121.193 120.400 -0.006 0.000 2.425 4 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 4 D C 1.627 177.949 176.300 0.038 0.000 1.147 4 D CA 0.227 54.242 54.000 0.026 0.000 0.879 4 D CB 1.445 42.279 40.800 0.056 0.000 1.179 4 D HN 0.303 nan 8.370 nan 0.000 0.456 5 K N 3.524 123.938 120.400 0.023 0.000 2.148 5 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 5 K C 1.489 178.081 176.600 -0.013 0.000 1.050 5 K CA 1.503 57.789 56.287 -0.002 0.000 0.942 5 K CB -0.196 32.296 32.500 -0.014 0.000 0.724 5 K HN 0.566 nan 8.250 nan 0.000 0.446 6 K N -0.133 120.268 120.400 0.001 0.000 2.137 6 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 6 K C 2.138 178.737 176.600 -0.001 0.000 1.052 6 K CA 1.001 57.232 56.287 -0.093 0.000 0.961 6 K CB -0.159 32.204 32.500 -0.228 0.000 0.741 6 K HN 0.091 nan 8.250 nan 0.000 0.452 7 V N 2.170 122.185 119.914 0.169 0.000 2.282 7 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 7 V C 2.163 178.330 176.094 0.123 0.000 1.057 7 V CA 1.823 64.251 62.300 0.214 0.000 1.032 7 V CB -0.439 31.480 31.823 0.160 0.000 0.645 7 V HN 0.282 nan 8.190 nan 0.000 0.447 8 I N -0.530 120.077 120.570 0.061 0.000 2.264 8 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 8 I C 2.676 178.799 176.117 0.010 0.000 1.111 8 I CA 1.695 63.013 61.300 0.030 0.000 1.382 8 I CB -0.402 37.602 38.000 0.006 0.000 1.060 8 I HN 0.404 nan 8.210 nan 0.000 0.418 9 Q N -0.449 119.332 119.800 -0.032 0.000 2.079 9 Q HA -0.187 4.152 4.340 -0.000 0.000 0.200 9 Q C 2.289 178.229 176.000 -0.101 0.000 0.974 9 Q CA 1.149 56.892 55.803 -0.100 0.000 0.840 9 Q CB -0.157 28.466 28.738 -0.191 0.000 0.898 9 Q HN 0.587 nan 8.270 nan 0.000 0.430 10 H N 0.474 119.510 119.070 -0.056 0.000 2.353 10 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 10 H C 2.192 177.515 175.328 -0.007 0.000 1.090 10 H CA 1.171 57.199 56.048 -0.033 0.000 1.327 10 H CB -0.016 29.733 29.762 -0.022 0.000 1.383 10 H HN 0.231 nan 8.280 nan 0.000 0.508 11 L N 0.453 121.753 121.223 0.128 0.000 2.083 11 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 11 L C 2.332 179.231 176.870 0.047 0.000 1.083 11 L CA 0.778 55.666 54.840 0.079 0.000 0.752 11 L CB -0.308 41.793 42.059 0.070 0.000 0.899 11 L HN 0.214 nan 8.230 nan 0.000 0.433 12 N N 0.235 118.951 118.700 0.026 0.000 2.270 12 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 12 N C 1.778 177.288 175.510 0.000 0.000 1.016 12 N CA 1.012 54.066 53.050 0.006 0.000 0.870 12 N CB 0.046 38.526 38.487 -0.012 0.000 0.979 12 N HN 0.301 nan 8.380 nan 0.000 0.431 13 K N 0.781 121.179 120.400 -0.004 0.000 2.026 13 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 13 K C 1.813 178.425 176.600 0.020 0.000 1.048 13 K CA 0.831 57.116 56.287 -0.003 0.000 0.929 13 K CB 0.030 32.519 32.500 -0.017 0.000 0.713 13 K HN -0.050 nan 8.250 nan 0.000 0.439 14 I N 1.760 122.355 120.570 0.042 0.000 2.151 14 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 14 I C 2.409 178.542 176.117 0.027 0.000 1.080 14 I CA 1.006 62.329 61.300 0.038 0.000 1.339 14 I CB -1.408 36.617 38.000 0.042 0.000 1.039 14 I HN 0.305 nan 8.210 nan 0.000 0.409 15 L N 1.736 122.974 121.223 0.026 0.000 2.013 15 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 15 L C 2.446 179.319 176.870 0.005 0.000 1.073 15 L CA 2.424 57.276 54.840 0.019 0.000 0.753 15 L CB -1.415 40.654 42.059 0.017 0.000 0.890 15 L HN 0.250 nan 8.230 nan 0.000 0.432 16 G N -0.898 107.901 108.800 -0.001 0.000 2.442 16 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.219 16 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.219 16 G C 1.429 176.320 174.900 -0.015 0.000 1.141 16 G CA 0.900 45.992 45.100 -0.013 0.000 0.763 16 G HN 0.493 nan 8.290 nan 0.000 0.554 17 N N 0.711 119.408 118.700 -0.004 0.000 2.188 17 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 17 N C 2.132 177.632 175.510 -0.017 0.000 1.018 17 N CA 0.854 53.900 53.050 -0.006 0.000 0.858 17 N CB -0.231 38.264 38.487 0.013 0.000 0.989 17 N HN 0.277 nan 8.380 nan 0.000 0.426 18 E N 1.003 121.204 120.200 0.001 0.000 2.085 18 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 18 E C 2.167 178.741 176.600 -0.043 0.000 0.994 18 E CA 0.552 56.955 56.400 0.005 0.000 0.801 18 E CB -0.329 29.398 29.700 0.046 0.000 0.743 18 E HN 0.401 nan 8.360 nan 0.000 0.453 19 L N 0.355 121.553 121.223 -0.041 0.000 2.141 19 L HA -0.102 4.237 4.340 -0.000 0.000 0.209 19 L C 2.483 179.301 176.870 -0.087 0.000 1.094 19 L CA 0.610 55.416 54.840 -0.058 0.000 0.763 19 L CB -0.320 41.712 42.059 -0.044 0.000 0.908 19 L HN 0.067 nan 8.230 nan 0.000 0.437 20 I N -0.138 120.378 120.570 -0.090 0.000 2.202 20 I HA -0.235 3.934 4.170 -0.000 0.000 0.242 20 I C 2.795 178.787 176.117 -0.207 0.000 1.091 20 I CA 1.119 62.350 61.300 -0.115 0.000 1.368 20 I CB -0.412 37.536 38.000 -0.086 0.000 1.058 20 I HN 0.182 nan 8.210 nan 0.000 0.410 21 A N 1.054 123.710 122.820 -0.273 0.000 1.898 21 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 21 A C 2.289 179.504 177.584 -0.614 0.000 1.181 21 A CA 1.299 52.959 52.037 -0.627 0.000 0.620 21 A CB -0.794 17.912 19.000 -0.491 0.000 0.819 21 A HN 0.334 nan 8.150 nan 0.000 0.442 22 I N 0.269 120.678 120.570 -0.267 0.000 2.087 22 I HA -0.358 3.811 4.170 -0.000 0.000 0.240 22 I C 2.183 178.254 176.117 -0.077 0.000 1.054 22 I CA 1.832 63.056 61.300 -0.126 0.000 1.311 22 I CB -0.464 37.487 38.000 -0.083 0.000 1.024 22 I HN 0.319 nan 8.210 nan 0.000 0.402 23 N N 0.119 118.755 118.700 -0.107 0.000 2.216 23 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 23 N C 1.712 177.188 175.510 -0.056 0.000 1.017 23 N CA 0.957 53.974 53.050 -0.054 0.000 0.861 23 N CB -0.374 38.066 38.487 -0.078 0.000 0.986 23 N HN 0.447 nan 8.380 nan 0.000 0.428 24 Q N -0.519 119.178 119.800 -0.172 0.000 2.079 24 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 24 Q C 1.171 177.098 176.000 -0.121 0.000 0.974 24 Q CA 1.199 56.851 55.803 -0.251 0.000 0.840 24 Q CB -0.080 28.496 28.738 -0.270 0.000 0.898 24 Q HN 0.341 nan 8.270 nan 0.000 0.430 25 Y N -0.627 119.666 120.300 -0.012 0.000 2.242 25 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 25 Y C 1.933 177.890 175.900 0.094 0.000 1.137 25 Y CA 0.446 58.606 58.100 0.099 0.000 1.181 25 Y CB -0.933 37.613 38.460 0.143 0.000 0.989 25 Y HN 0.208 nan 8.280 nan 0.000 0.527 26 F N -0.319 119.698 119.950 0.111 0.000 2.186 26 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 26 F C 2.205 178.036 175.800 0.051 0.000 1.090 26 F CA 0.848 58.898 58.000 0.083 0.000 1.307 26 F CB -0.299 38.718 39.000 0.027 0.000 1.019 26 F HN 0.032 nan 8.300 nan 0.000 0.489 27 L N -0.189 121.118 121.223 0.140 0.000 2.056 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 27 L C 2.304 179.146 176.870 -0.046 0.000 1.078 27 L CA 1.999 56.855 54.840 0.027 0.000 0.749 27 L CB -1.178 40.856 42.059 -0.043 0.000 0.901 27 L HN 0.201 nan 8.230 nan 0.000 0.433 28 H N -1.791 117.204 119.070 -0.124 0.000 2.352 28 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 28 H C 2.432 177.575 175.328 -0.308 0.000 1.097 28 H CA 1.170 57.008 56.048 -0.350 0.000 1.311 28 H CB 0.085 29.697 29.762 -0.250 0.000 1.377 28 H HN 0.462 nan 8.280 nan 0.000 0.504 29 S N 0.410 116.156 115.700 0.077 0.000 2.351 29 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 29 S C 2.180 176.755 174.600 -0.042 0.000 1.035 29 S CA 1.386 59.639 58.200 0.088 0.000 1.031 29 S CB 0.010 63.154 63.200 -0.094 0.000 0.928 29 S HN 0.225 nan 8.310 nan 0.000 0.433 30 R N 0.616 121.009 120.500 -0.178 0.000 2.152 30 R HA 0.174 4.514 4.340 -0.000 0.000 0.232 30 R C 2.314 178.483 176.300 -0.218 0.000 1.117 30 R CA 1.400 57.400 56.100 -0.166 0.000 0.981 30 R CB -0.693 29.537 30.300 -0.117 0.000 0.870 30 R HN 0.537 nan 8.270 nan 0.000 0.451 31 M N -1.828 117.559 119.600 -0.356 0.000 2.123 31 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 31 M C 1.460 177.240 176.300 -0.865 0.000 1.069 31 M CA 1.227 56.075 55.300 -0.752 0.000 1.133 31 M CB -0.264 31.780 32.600 -0.927 0.000 1.356 31 M HN 0.137 nan 8.290 nan 0.000 0.415 32 W N 1.375 122.430 121.300 -0.407 0.000 2.335 32 W HA -0.152 4.508 4.660 -0.000 0.000 0.311 32 W C 2.039 178.526 176.519 -0.054 0.000 1.213 32 W CA 1.343 58.615 57.345 -0.121 0.000 1.274 32 W CB -1.514 27.957 29.460 0.018 0.000 1.148 32 W HN 0.418 nan 8.180 nan 0.000 0.498 33 N N 0.055 118.825 118.700 0.116 0.000 2.120 33 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 33 N C 1.304 176.840 175.510 0.042 0.000 1.024 33 N CA 1.583 54.672 53.050 0.066 0.000 0.852 33 N CB -0.511 37.975 38.487 -0.002 0.000 1.003 33 N HN 0.040 nan 8.380 nan 0.000 0.424 34 D N 0.143 120.508 120.400 -0.059 0.000 2.149 34 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 34 D C 1.094 177.482 176.300 0.146 0.000 0.990 34 D CA 0.980 54.960 54.000 -0.034 0.000 0.839 34 D CB 0.028 40.728 40.800 -0.166 0.000 0.948 34 D HN 0.301 nan 8.370 nan 0.000 0.460 35 W N 0.168 121.534 121.300 0.109 0.000 3.180 35 W HA 0.375 5.035 4.660 -0.000 0.000 0.254 35 W C 1.700 178.281 176.519 0.103 0.000 1.318 35 W CA 0.893 58.305 57.345 0.112 0.000 1.608 35 W CB -0.707 28.848 29.460 0.158 0.000 1.124 35 W HN 0.240 nan 8.180 nan 0.000 0.694 36 G N 0.622 109.596 108.800 0.290 0.000 2.143 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 36 G C 0.078 175.087 174.900 0.182 0.000 0.991 36 G CA -0.155 45.063 45.100 0.197 0.000 0.689 36 G HN 0.208 nan 8.290 nan 0.000 0.522 37 L N 0.283 121.652 121.223 0.242 0.000 2.512 37 L HA 0.348 4.688 4.340 -0.000 0.000 0.247 37 L C 1.720 178.656 176.870 0.110 0.000 1.204 37 L CA -0.431 54.501 54.840 0.153 0.000 1.153 37 L CB 0.484 42.647 42.059 0.174 0.000 1.415 37 L HN 0.105 nan 8.230 nan 0.000 0.406 38 K N 0.503 120.958 120.400 0.091 0.000 2.228 38 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 38 K C 2.035 178.676 176.600 0.068 0.000 1.051 38 K CA 0.666 57.003 56.287 0.083 0.000 0.960 38 K CB 0.163 32.709 32.500 0.076 0.000 0.743 38 K HN 0.367 nan 8.250 nan 0.000 0.458 39 R N 1.139 121.665 120.500 0.043 0.000 2.075 39 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 39 R C 2.128 178.492 176.300 0.107 0.000 1.126 39 R CA 0.933 57.061 56.100 0.047 0.000 0.963 39 R CB -0.131 30.124 30.300 -0.075 0.000 0.858 39 R HN 0.098 nan 8.270 nan 0.000 0.435 40 L N -0.459 120.772 121.223 0.015 0.000 2.017 40 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 40 L C 2.542 179.428 176.870 0.028 0.000 1.073 40 L CA 1.538 56.241 54.840 -0.228 0.000 0.745 40 L CB -0.701 40.707 42.059 -1.084 0.000 0.894 40 L HN 0.446 nan 8.230 nan 0.000 0.432 41 G N -0.721 108.170 108.800 0.151 0.000 2.422 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 41 G C 1.727 176.731 174.900 0.173 0.000 1.146 41 G CA 0.831 46.084 45.100 0.254 0.000 0.769 41 G HN 0.484 nan 8.290 nan 0.000 0.547 42 A N 0.244 123.149 122.820 0.143 0.000 1.873 42 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 42 A C 2.063 179.814 177.584 0.277 0.000 1.186 42 A CA 1.926 54.060 52.037 0.162 0.000 0.616 42 A CB -0.779 18.318 19.000 0.162 0.000 0.823 42 A HN 0.531 nan 8.150 nan 0.000 0.442 43 H N -0.653 118.514 119.070 0.162 0.000 2.353 43 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 43 H C 2.025 177.379 175.328 0.043 0.000 1.090 43 H CA 2.026 58.127 56.048 0.088 0.000 1.327 43 H CB 0.045 29.785 29.762 -0.037 0.000 1.383 43 H HN 0.522 nan 8.280 nan 0.000 0.508 44 E N -0.664 119.682 120.200 0.244 0.000 2.152 44 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 44 E C 1.893 178.551 176.600 0.096 0.000 0.983 44 E CA 0.997 57.529 56.400 0.220 0.000 0.818 44 E CB -0.452 29.531 29.700 0.472 0.000 0.758 44 E HN 0.638 nan 8.360 nan 0.000 0.467 45 Y N 0.186 120.431 120.300 -0.091 0.000 2.165 45 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 45 Y C 1.838 177.579 175.900 -0.265 0.000 1.155 45 Y CA 2.525 60.481 58.100 -0.240 0.000 1.164 45 Y CB -0.436 37.807 38.460 -0.361 0.000 0.978 45 Y HN 0.239 nan 8.280 nan 0.000 0.513 46 H N -0.323 118.668 119.070 -0.132 0.000 2.423 46 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 46 H C 2.055 177.201 175.328 -0.304 0.000 1.075 46 H CA 1.401 57.287 56.048 -0.269 0.000 1.342 46 H CB 0.100 29.714 29.762 -0.247 0.000 1.395 46 H HN 0.360 nan 8.280 nan 0.000 0.530 47 E N 0.037 120.100 120.200 -0.229 0.000 2.072 47 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 47 E C 2.375 178.992 176.600 0.028 0.000 0.985 47 E CA 0.859 57.127 56.400 -0.220 0.000 0.801 47 E CB -0.353 29.079 29.700 -0.448 0.000 0.750 47 E HN 0.283 nan 8.360 nan 0.000 0.452 48 S N 0.537 116.288 115.700 0.085 0.000 2.368 48 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 48 S C 1.974 176.549 174.600 -0.043 0.000 1.030 48 S CA 0.685 58.969 58.200 0.139 0.000 0.999 48 S CB -0.047 63.271 63.200 0.195 0.000 0.844 48 S HN 0.106 nan 8.310 nan 0.000 0.459 49 I N 1.954 122.387 120.570 -0.228 0.000 2.315 49 I HA -0.114 4.055 4.170 -0.000 0.000 0.248 49 I C 1.956 177.963 176.117 -0.182 0.000 1.117 49 I CA 1.319 62.471 61.300 -0.247 0.000 1.404 49 I CB -1.429 36.354 38.000 -0.363 0.000 1.071 49 I HN 0.294 nan 8.210 nan 0.000 0.419 50 D N 0.824 121.117 120.400 -0.177 0.000 2.144 50 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 50 D C 2.121 178.203 176.300 -0.363 0.000 0.984 50 D CA 0.970 54.813 54.000 -0.261 0.000 0.834 50 D CB -0.049 40.637 40.800 -0.190 0.000 0.955 50 D HN 0.323 nan 8.370 nan 0.000 0.465 51 E N 0.129 120.274 120.200 -0.092 0.000 2.106 51 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 51 E C 2.272 178.854 176.600 -0.029 0.000 0.984 51 E CA 0.400 56.821 56.400 0.034 0.000 0.806 51 E CB -0.250 29.508 29.700 0.096 0.000 0.750 51 E HN 0.420 nan 8.360 nan 0.000 0.458 52 M N 0.625 120.182 119.600 -0.071 0.000 2.108 52 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 52 M C 2.173 178.427 176.300 -0.077 0.000 1.066 52 M CA 1.643 56.901 55.300 -0.070 0.000 1.107 52 M CB -0.337 32.212 32.600 -0.085 0.000 1.356 52 M HN -0.036 nan 8.290 nan 0.000 0.406 53 K N -0.801 119.510 120.400 -0.147 0.000 2.097 53 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 53 K C 1.651 178.209 176.600 -0.069 0.000 1.050 53 K CA 1.319 57.526 56.287 -0.133 0.000 0.938 53 K CB -0.320 32.069 32.500 -0.185 0.000 0.718 53 K HN 0.524 nan 8.250 nan 0.000 0.442 54 H N 0.218 119.291 119.070 0.005 0.000 2.353 54 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 54 H C 2.201 177.536 175.328 0.010 0.000 1.090 54 H CA 0.901 56.957 56.048 0.013 0.000 1.327 54 H CB -0.032 29.745 29.762 0.024 0.000 1.383 54 H HN 0.260 nan 8.280 nan 0.000 0.508 55 A N 1.073 123.965 122.820 0.121 0.000 1.892 55 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 55 A C 2.058 179.668 177.584 0.043 0.000 1.188 55 A CA 2.101 54.174 52.037 0.060 0.000 0.631 55 A CB -0.572 18.442 19.000 0.023 0.000 0.822 55 A HN 0.434 nan 8.150 nan 0.000 0.447 56 D N -0.575 119.842 120.400 0.028 0.000 2.106 56 D HA -0.175 4.464 4.640 -0.000 0.000 0.191 56 D C 1.830 178.151 176.300 0.035 0.000 0.997 56 D CA 1.607 55.619 54.000 0.019 0.000 0.834 56 D CB -0.127 40.675 40.800 0.003 0.000 0.956 56 D HN 0.169 nan 8.370 nan 0.000 0.448 57 K N 0.027 120.458 120.400 0.052 0.000 2.063 57 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 57 K C 2.283 178.918 176.600 0.058 0.000 1.048 57 K CA 0.527 56.849 56.287 0.057 0.000 0.928 57 K CB -0.711 31.838 32.500 0.082 0.000 0.713 57 K HN 0.280 nan 8.250 nan 0.000 0.442 58 L N -0.102 121.159 121.223 0.063 0.000 2.027 58 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 58 L C 2.202 179.104 176.870 0.053 0.000 1.074 58 L CA 0.969 55.844 54.840 0.058 0.000 0.745 58 L CB -0.347 41.745 42.059 0.056 0.000 0.898 58 L HN 0.100 nan 8.230 nan 0.000 0.433 59 I N -0.122 120.475 120.570 0.044 0.000 2.151 59 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 59 I C 2.445 178.592 176.117 0.050 0.000 1.080 59 I CA 1.553 62.876 61.300 0.038 0.000 1.339 59 I CB -0.356 37.659 38.000 0.025 0.000 1.039 59 I HN 0.318 nan 8.210 nan 0.000 0.409 60 E N 0.213 120.444 120.200 0.052 0.000 2.077 60 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 60 E C 2.232 178.895 176.600 0.105 0.000 0.989 60 E CA 1.059 57.496 56.400 0.062 0.000 0.800 60 E CB -0.120 29.603 29.700 0.038 0.000 0.746 60 E HN 0.259 nan 8.360 nan 0.000 0.452 61 R N 1.259 121.821 120.500 0.104 0.000 2.066 61 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 61 R C 2.066 178.464 176.300 0.164 0.000 1.131 61 R CA 1.159 57.353 56.100 0.158 0.000 0.955 61 R CB -0.488 29.882 30.300 0.116 0.000 0.851 61 R HN 0.130 nan 8.270 nan 0.000 0.432 62 I N 0.154 120.784 120.570 0.100 0.000 2.163 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 62 I C 1.713 177.866 176.117 0.059 0.000 1.085 62 I CA 0.866 62.206 61.300 0.067 0.000 1.347 62 I CB -0.314 37.713 38.000 0.044 0.000 1.044 62 I HN 0.178 nan 8.210 nan 0.000 0.408 63 L N -0.133 121.134 121.223 0.074 0.000 2.083 63 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 63 L C 2.305 179.234 176.870 0.097 0.000 1.083 63 L CA 1.799 56.680 54.840 0.068 0.000 0.752 63 L CB -1.323 40.780 42.059 0.073 0.000 0.899 63 L HN 0.226 nan 8.230 nan 0.000 0.433 64 F N 0.110 120.066 119.950 0.011 0.000 2.134 64 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 64 F C 2.036 177.843 175.800 0.012 0.000 1.097 64 F CA 1.398 59.405 58.000 0.012 0.000 1.264 64 F CB -0.310 38.699 39.000 0.015 0.000 1.001 64 F HN 0.004 nan 8.300 nan 0.000 0.479 65 L N 0.123 121.243 121.223 -0.172 0.000 2.610 65 L HA 0.007 4.347 4.340 -0.000 0.000 0.232 65 L C 0.402 177.167 176.870 -0.175 0.000 1.149 65 L CA 0.750 55.432 54.840 -0.264 0.000 0.872 65 L CB -0.810 41.197 42.059 -0.086 0.000 0.992 65 L HN 0.194 nan 8.230 nan 0.000 0.447 66 E N -0.467 119.660 120.200 -0.121 0.000 2.596 66 E HA -0.138 4.212 4.350 -0.000 0.000 0.272 66 E C 0.524 177.096 176.600 -0.046 0.000 1.039 66 E CA 0.280 56.633 56.400 -0.077 0.000 0.804 66 E CB -1.313 28.329 29.700 -0.097 0.000 1.373 66 E HN 0.602 nan 8.360 nan 0.000 0.404 67 G N -0.239 108.544 108.800 -0.028 0.000 2.552 67 G HA2 0.695 4.655 3.960 -0.000 0.000 0.318 67 G HA3 0.695 4.655 3.960 -0.000 0.000 0.318 67 G C -0.419 174.476 174.900 -0.008 0.000 1.240 67 G CA -0.873 44.217 45.100 -0.016 0.000 1.002 67 G HN 0.053 nan 8.290 nan 0.000 0.493 68 L N 1.450 122.668 121.223 -0.008 0.000 2.276 68 L HA 0.311 4.650 4.340 -0.000 0.000 0.286 68 L C -2.185 174.683 176.870 -0.003 0.000 1.024 68 L CA -1.637 53.199 54.840 -0.006 0.000 0.826 68 L CB 1.990 44.042 42.059 -0.011 0.000 1.211 68 L HN 0.244 nan 8.230 nan 0.000 0.422 69 P HA 0.034 nan 4.420 nan 0.000 0.271 69 P C -0.694 176.604 177.300 -0.004 0.000 1.220 69 P CA -0.261 62.841 63.100 0.004 0.000 0.768 69 P CB 0.485 32.191 31.700 0.009 0.000 0.848 70 N N 3.292 121.988 118.700 -0.007 0.000 2.521 70 N HA 0.104 4.844 4.740 -0.000 0.000 0.236 70 N C -0.212 175.289 175.510 -0.014 0.000 1.067 70 N CA -0.088 52.954 53.050 -0.013 0.000 0.939 70 N CB -0.198 38.279 38.487 -0.016 0.000 1.201 70 N HN 0.183 nan 8.380 nan 0.000 0.511 71 L N 2.666 123.880 121.223 -0.015 0.000 2.741 71 L HA 0.239 4.578 4.340 -0.000 0.000 0.237 71 L C 1.774 178.630 176.870 -0.024 0.000 1.178 71 L CA 0.189 55.017 54.840 -0.020 0.000 0.973 71 L CB 0.256 42.303 42.059 -0.020 0.000 1.255 71 L HN 0.482 nan 8.230 nan 0.000 0.498 72 Q N -0.348 119.439 119.800 -0.022 0.000 2.297 72 Q HA 0.067 4.407 4.340 -0.000 0.000 0.203 72 Q C -0.145 175.840 176.000 -0.024 0.000 0.931 72 Q CA 0.765 56.554 55.803 -0.023 0.000 0.885 72 Q CB 0.509 29.235 28.738 -0.020 0.000 0.991 72 Q HN 0.237 nan 8.270 nan 0.000 0.498 73 D N 0.618 121.004 120.400 -0.024 0.000 2.249 73 D HA 0.286 4.926 4.640 -0.000 0.000 0.246 73 D C -1.101 175.183 176.300 -0.028 0.000 1.114 73 D CA -0.192 53.792 54.000 -0.025 0.000 0.854 73 D CB 1.435 42.221 40.800 -0.024 0.000 1.132 73 D HN 0.095 nan 8.370 nan 0.000 0.461 74 L N 2.780 123.986 121.223 -0.029 0.000 2.388 74 L HA 0.475 4.815 4.340 -0.000 0.000 0.267 74 L C 0.573 177.425 176.870 -0.031 0.000 0.995 74 L CA -0.382 54.438 54.840 -0.033 0.000 0.864 74 L CB 1.330 43.366 42.059 -0.037 0.000 1.216 74 L HN 0.399 nan 8.230 nan 0.000 0.430 75 G N 2.813 111.595 108.800 -0.030 0.000 2.590 75 G HA2 0.025 3.984 3.960 -0.000 0.000 0.276 75 G HA3 0.025 3.984 3.960 -0.000 0.000 0.276 75 G C -0.500 174.383 174.900 -0.028 0.000 1.337 75 G CA -0.579 44.506 45.100 -0.026 0.000 1.030 75 G HN 0.664 nan 8.290 nan 0.000 0.534 76 K N -0.320 120.067 120.400 -0.022 0.000 2.312 76 K HA 0.256 4.576 4.320 -0.000 0.000 0.287 76 K C -0.523 176.061 176.600 -0.026 0.000 1.062 76 K CA -0.719 55.556 56.287 -0.020 0.000 0.934 76 K CB 0.296 32.790 32.500 -0.009 0.000 1.027 76 K HN 0.048 nan 8.250 nan 0.000 0.478 77 L N 5.541 126.743 121.223 -0.036 0.000 2.410 77 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 77 L C 0.003 176.858 176.870 -0.025 0.000 1.152 77 L CA 0.355 55.164 54.840 -0.052 0.000 0.855 77 L CB 0.629 42.647 42.059 -0.069 0.000 1.129 77 L HN 0.549 nan 8.230 nan 0.000 0.463 78 L N 5.434 126.651 121.223 -0.010 0.000 2.352 78 L HA 0.320 4.660 4.340 -0.000 0.000 0.272 78 L C -0.408 176.508 176.870 0.076 0.000 1.109 78 L CA -0.404 54.461 54.840 0.041 0.000 0.952 78 L CB 0.095 42.197 42.059 0.073 0.000 1.314 78 L HN 0.351 nan 8.230 nan 0.000 0.427 79 I N 2.102 122.714 120.570 0.069 0.000 2.342 79 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 79 I C 1.052 177.294 176.117 0.208 0.000 1.010 79 I CA -0.041 61.349 61.300 0.151 0.000 1.308 79 I CB 1.019 39.048 38.000 0.050 0.000 1.400 79 I HN 0.385 nan 8.210 nan 0.000 0.488 80 G N 4.784 113.764 108.800 0.301 0.000 2.522 80 G HA2 0.499 4.458 3.960 -0.000 0.000 0.304 80 G HA3 0.499 4.458 3.960 -0.000 0.000 0.304 80 G C 0.391 175.345 174.900 0.090 0.000 1.210 80 G CA -0.297 44.867 45.100 0.107 0.000 0.960 80 G HN 0.764 nan 8.290 nan 0.000 0.497 81 E N -1.732 118.526 120.200 0.097 0.000 2.601 81 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 81 E C 0.066 176.787 176.600 0.202 0.000 0.964 81 E CA -0.404 56.093 56.400 0.160 0.000 1.050 81 E CB 0.206 29.975 29.700 0.114 0.000 1.068 81 E HN 0.458 nan 8.360 nan 0.000 0.496 82 N N -0.857 117.926 118.700 0.137 0.000 2.902 82 N HA 0.201 4.941 4.740 -0.000 0.000 0.268 82 N C 0.291 175.920 175.510 0.198 0.000 1.450 82 N CA -0.469 52.656 53.050 0.125 0.000 0.819 82 N CB 0.853 39.335 38.487 -0.007 0.000 1.540 82 N HN -0.223 nan 8.380 nan 0.000 0.545 83 T N -0.128 114.607 114.554 0.302 0.000 2.652 83 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 83 T C 1.521 176.389 174.700 0.281 0.000 1.039 83 T CA 2.097 64.502 62.100 0.510 0.000 1.153 83 T CB -0.440 68.737 68.868 0.515 0.000 0.863 83 T HN 0.659 nan 8.240 nan 0.000 0.428 84 Q N 1.462 121.336 119.800 0.125 0.000 2.135 84 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 84 Q C 1.840 177.865 176.000 0.042 0.000 0.981 84 Q CA 1.507 57.331 55.803 0.035 0.000 0.856 84 Q CB -0.555 28.175 28.738 -0.014 0.000 0.902 84 Q HN 0.622 nan 8.270 nan 0.000 0.425 85 E N 0.572 120.800 120.200 0.048 0.000 2.152 85 E HA -0.064 4.285 4.350 -0.000 0.000 0.192 85 E C 2.133 178.750 176.600 0.029 0.000 0.983 85 E CA 0.997 57.419 56.400 0.037 0.000 0.818 85 E CB -0.174 29.550 29.700 0.039 0.000 0.758 85 E HN 0.373 nan 8.360 nan 0.000 0.467 86 M N 0.508 120.092 119.600 -0.026 0.000 2.132 86 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 86 M C 2.240 178.538 176.300 -0.003 0.000 1.065 86 M CA 1.271 56.415 55.300 -0.259 0.000 1.122 86 M CB -0.114 32.056 32.600 -0.717 0.000 1.365 86 M HN 0.086 nan 8.290 nan 0.000 0.411 87 L N -0.538 120.771 121.223 0.142 0.000 2.017 87 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 87 L C 2.647 179.568 176.870 0.086 0.000 1.073 87 L CA 1.248 56.183 54.840 0.159 0.000 0.745 87 L CB -0.594 41.509 42.059 0.073 0.000 0.894 87 L HN 0.290 nan 8.230 nan 0.000 0.432 88 Q N -0.434 119.398 119.800 0.053 0.000 2.124 88 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 88 Q C 2.333 178.379 176.000 0.076 0.000 0.977 88 Q CA 2.009 57.837 55.803 0.041 0.000 0.850 88 Q CB -0.457 28.294 28.738 0.022 0.000 0.901 88 Q HN 0.504 nan 8.270 nan 0.000 0.429 89 C N 0.837 120.205 119.300 0.114 0.000 2.413 89 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 89 C C 2.094 177.207 174.990 0.205 0.000 1.236 89 C CA 0.956 60.071 59.018 0.162 0.000 1.735 89 C CB -1.035 26.847 27.740 0.238 0.000 2.031 89 C HN 0.585 nan 8.230 nan 0.000 0.474 90 D N 0.517 121.078 120.400 0.268 0.000 2.117 90 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 90 D C 1.905 178.286 176.300 0.135 0.000 0.987 90 D CA 0.859 55.045 54.000 0.309 0.000 0.829 90 D CB -0.612 40.347 40.800 0.264 0.000 0.961 90 D HN 0.318 nan 8.370 nan 0.000 0.460 91 L N 1.330 122.588 121.223 0.057 0.000 2.012 91 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 91 L C 1.555 178.449 176.870 0.039 0.000 1.073 91 L CA 1.690 56.535 54.840 0.009 0.000 0.748 91 L CB -0.737 41.319 42.059 -0.005 0.000 0.891 91 L HN -0.087 nan 8.230 nan 0.000 0.431 92 N N -0.458 118.277 118.700 0.059 0.000 2.120 92 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 92 N C 1.836 177.385 175.510 0.066 0.000 1.024 92 N CA 1.601 54.684 53.050 0.055 0.000 0.852 92 N CB -0.622 37.898 38.487 0.055 0.000 1.003 92 N HN 0.303 nan 8.380 nan 0.000 0.424 93 L N 1.811 123.092 121.223 0.096 0.000 2.042 93 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 93 L C 2.033 178.965 176.870 0.103 0.000 1.076 93 L CA 1.693 56.592 54.840 0.099 0.000 0.749 93 L CB -0.340 41.800 42.059 0.134 0.000 0.893 93 L HN 0.078 nan 8.230 nan 0.000 0.432 94 E N -0.517 119.754 120.200 0.119 0.000 2.106 94 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 94 E C 2.328 178.971 176.600 0.072 0.000 0.984 94 E CA 1.147 57.613 56.400 0.111 0.000 0.806 94 E CB -0.290 29.456 29.700 0.077 0.000 0.750 94 E HN 0.517 nan 8.360 nan 0.000 0.458 95 L N 0.876 122.130 121.223 0.053 0.000 2.046 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 95 L C 2.544 179.438 176.870 0.041 0.000 1.077 95 L CA 1.126 55.991 54.840 0.041 0.000 0.747 95 L CB -0.450 41.628 42.059 0.032 0.000 0.896 95 L HN 0.055 nan 8.230 nan 0.000 0.432 96 K N 0.919 121.345 120.400 0.044 0.000 2.026 96 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 96 K C 2.008 178.634 176.600 0.043 0.000 1.048 96 K CA 1.832 58.142 56.287 0.039 0.000 0.929 96 K CB -0.541 31.980 32.500 0.036 0.000 0.713 96 K HN 0.195 nan 8.250 nan 0.000 0.439 97 A N -0.452 122.400 122.820 0.053 0.000 1.972 97 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 97 A C 2.364 179.976 177.584 0.047 0.000 1.169 97 A CA 2.280 54.349 52.037 0.053 0.000 0.635 97 A CB -1.072 17.972 19.000 0.073 0.000 0.810 97 A HN 0.460 nan 8.150 nan 0.000 0.446 98 T N -1.021 113.562 114.554 0.049 0.000 2.851 98 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 98 T C 1.994 176.714 174.700 0.034 0.000 1.043 98 T CA 1.548 63.673 62.100 0.041 0.000 1.140 98 T CB -0.145 68.751 68.868 0.047 0.000 0.872 98 T HN 0.621 nan 8.240 nan 0.000 0.446 99 K N 0.713 121.134 120.400 0.035 0.000 2.044 99 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 99 K C 1.685 178.308 176.600 0.038 0.000 1.049 99 K CA 1.996 58.303 56.287 0.033 0.000 0.927 99 K CB -0.092 32.427 32.500 0.032 0.000 0.713 99 K HN 0.190 nan 8.250 nan 0.000 0.443 100 D N 0.434 120.861 120.400 0.044 0.000 2.144 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 100 D C 1.876 178.210 176.300 0.056 0.000 0.978 100 D CA 0.619 54.655 54.000 0.060 0.000 0.833 100 D CB -0.008 40.828 40.800 0.059 0.000 0.961 100 D HN 0.141 nan 8.370 nan 0.000 0.470 101 L N 0.910 122.155 121.223 0.036 0.000 2.056 101 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 101 L C 2.352 179.224 176.870 0.004 0.000 1.078 101 L CA 1.325 56.176 54.840 0.018 0.000 0.749 101 L CB -0.862 41.203 42.059 0.010 0.000 0.901 101 L HN 0.000 nan 8.230 nan 0.000 0.433 102 R N -0.259 120.247 120.500 0.011 0.000 2.091 102 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 102 R C 2.067 178.359 176.300 -0.013 0.000 1.136 102 R CA 1.485 57.587 56.100 0.003 0.000 0.959 102 R CB -0.269 30.039 30.300 0.013 0.000 0.856 102 R HN 0.480 nan 8.270 nan 0.000 0.437 103 E N 0.300 120.498 120.200 -0.002 0.000 2.110 103 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 103 E C 2.002 178.492 176.600 -0.183 0.000 0.988 103 E CA 1.098 57.488 56.400 -0.017 0.000 0.804 103 E CB -0.056 29.688 29.700 0.073 0.000 0.745 103 E HN 0.390 nan 8.360 nan 0.000 0.458 104 A N 0.897 123.591 122.820 -0.210 0.000 1.929 104 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 104 A C 2.119 179.570 177.584 -0.222 0.000 1.176 104 A CA 0.771 52.551 52.037 -0.428 0.000 0.628 104 A CB -0.393 18.535 19.000 -0.120 0.000 0.816 104 A HN 0.108 nan 8.150 nan 0.000 0.444 105 I N -0.526 119.982 120.570 -0.103 0.000 2.142 105 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 105 I C 2.386 178.468 176.117 -0.057 0.000 1.078 105 I CA 1.141 62.409 61.300 -0.054 0.000 1.343 105 I CB -0.370 37.620 38.000 -0.017 0.000 1.046 105 I HN 0.148 nan 8.210 nan 0.000 0.405 106 V N 0.607 120.488 119.914 -0.054 0.000 2.250 106 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 106 V C 2.523 178.575 176.094 -0.071 0.000 1.065 106 V CA 2.668 64.944 62.300 -0.040 0.000 1.039 106 V CB -0.937 30.875 31.823 -0.018 0.000 0.647 106 V HN 0.522 nan 8.190 nan 0.000 0.446 107 H N -0.945 118.010 119.070 -0.190 0.000 2.321 107 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 107 H C 2.272 177.514 175.328 -0.144 0.000 1.087 107 H CA 2.341 58.284 56.048 -0.176 0.000 1.319 107 H CB -0.547 29.045 29.762 -0.283 0.000 1.379 107 H HN 0.462 nan 8.280 nan 0.000 0.501 108 C N 0.507 119.691 119.300 -0.194 0.000 2.413 108 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 108 C C 2.662 177.502 174.990 -0.251 0.000 1.265 108 C CA 1.432 60.332 59.018 -0.196 0.000 1.752 108 C CB -0.718 26.973 27.740 -0.081 0.000 1.998 108 C HN 0.695 nan 8.230 nan 0.000 0.489 109 E N 0.904 121.012 120.200 -0.153 0.000 2.077 109 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 109 E C 2.247 178.765 176.600 -0.137 0.000 0.989 109 E CA 1.557 57.917 56.400 -0.066 0.000 0.800 109 E CB -0.510 29.208 29.700 0.030 0.000 0.746 109 E HN 0.720 nan 8.360 nan 0.000 0.452 110 Q N 0.037 119.690 119.800 -0.244 0.000 2.119 110 Q HA -0.089 4.250 4.340 -0.000 0.000 0.201 110 Q C 1.734 177.415 176.000 -0.532 0.000 0.972 110 Q CA 1.803 57.430 55.803 -0.293 0.000 0.847 110 Q CB 0.151 28.737 28.738 -0.254 0.000 0.903 110 Q HN 0.361 nan 8.270 nan 0.000 0.433 111 V N -3.207 116.353 119.914 -0.590 0.000 3.596 111 V HA 0.172 4.291 4.120 -0.000 0.000 0.289 111 V C -0.315 175.434 176.094 -0.576 0.000 1.336 111 V CA 0.610 62.544 62.300 -0.609 0.000 1.137 111 V CB -1.119 30.450 31.823 -0.424 0.000 0.966 111 V HN 0.553 nan 8.190 nan 0.000 0.428 112 H N -0.871 117.916 119.070 -0.471 0.000 2.936 112 H HA -0.159 4.397 4.556 -0.000 0.000 0.276 112 H C 0.250 175.075 175.328 -0.839 0.000 1.216 112 H CA 0.708 56.217 56.048 -0.899 0.000 1.132 112 H CB -1.505 27.988 29.762 -0.448 0.000 1.303 112 H HN 0.619 nan 8.280 nan 0.000 0.370 113 D N 0.391 120.527 120.400 -0.440 0.000 2.619 113 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 113 D C 0.661 176.862 176.300 -0.165 0.000 1.133 113 D CA -0.133 53.737 54.000 -0.216 0.000 1.017 113 D CB -0.253 40.486 40.800 -0.101 0.000 1.077 113 D HN 0.378 nan 8.370 nan 0.000 0.503 114 Y N 0.609 120.943 120.300 0.057 0.000 2.293 114 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 114 Y C 2.380 178.301 175.900 0.035 0.000 1.137 114 Y CA 0.383 58.507 58.100 0.039 0.000 1.202 114 Y CB -0.373 38.105 38.460 0.031 0.000 0.990 114 Y HN 0.183 nan 8.280 nan 0.000 0.537 115 V N -1.356 118.658 119.914 0.165 0.000 2.453 115 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 115 V C 2.197 178.343 176.094 0.086 0.000 1.048 115 V CA 1.919 64.286 62.300 0.112 0.000 1.049 115 V CB -0.744 31.139 31.823 0.099 0.000 0.672 115 V HN 0.320 nan 8.190 nan 0.000 0.457 116 S N -0.351 115.398 115.700 0.080 0.000 2.382 116 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 116 S C 2.113 176.743 174.600 0.050 0.000 1.027 116 S CA 1.516 59.755 58.200 0.064 0.000 0.991 116 S CB -0.365 62.870 63.200 0.059 0.000 0.823 116 S HN 0.551 nan 8.310 nan 0.000 0.469 117 R N 1.274 121.807 120.500 0.055 0.000 2.073 117 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 117 R C 1.833 178.166 176.300 0.055 0.000 1.134 117 R CA 1.945 58.077 56.100 0.053 0.000 0.952 117 R CB -0.542 29.812 30.300 0.090 0.000 0.850 117 R HN 0.287 nan 8.270 nan 0.000 0.433 118 D N 0.527 120.969 120.400 0.069 0.000 2.117 118 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 118 D C 2.078 178.400 176.300 0.036 0.000 0.987 118 D CA 0.940 54.972 54.000 0.053 0.000 0.829 118 D CB -0.103 40.730 40.800 0.055 0.000 0.961 118 D HN 0.278 nan 8.370 nan 0.000 0.460 119 L N -0.057 121.188 121.223 0.038 0.000 2.042 119 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 119 L C 2.165 179.041 176.870 0.010 0.000 1.076 119 L CA 1.145 56.003 54.840 0.029 0.000 0.749 119 L CB -0.214 41.868 42.059 0.039 0.000 0.893 119 L HN 0.160 nan 8.230 nan 0.000 0.432 120 L N -0.101 121.128 121.223 0.011 0.000 2.093 120 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 120 L C 2.775 179.635 176.870 -0.016 0.000 1.085 120 L CA 1.176 56.011 54.840 -0.008 0.000 0.755 120 L CB -0.645 41.414 42.059 0.002 0.000 0.904 120 L HN 0.313 nan 8.230 nan 0.000 0.435 121 K N 0.319 120.721 120.400 0.002 0.000 2.063 121 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 121 K C 1.591 178.189 176.600 -0.003 0.000 1.048 121 K CA 1.854 58.144 56.287 0.005 0.000 0.928 121 K CB -0.093 32.418 32.500 0.018 0.000 0.713 121 K HN 0.300 nan 8.250 nan 0.000 0.442 122 D N 0.713 121.112 120.400 -0.002 0.000 2.144 122 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 122 D C 2.029 178.301 176.300 -0.046 0.000 0.984 122 D CA 0.964 54.964 54.000 0.001 0.000 0.834 122 D CB -0.167 40.648 40.800 0.024 0.000 0.955 122 D HN 0.291 nan 8.370 nan 0.000 0.465 123 I N 0.515 121.010 120.570 -0.125 0.000 2.226 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 123 I C 2.359 178.369 176.117 -0.179 0.000 1.100 123 I CA 0.418 61.521 61.300 -0.328 0.000 1.374 123 I CB -0.109 37.674 38.000 -0.362 0.000 1.057 123 I HN -0.005 nan 8.210 nan 0.000 0.413 124 L N 1.023 122.201 121.223 -0.076 0.000 2.042 124 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 124 L C 2.429 179.306 176.870 0.012 0.000 1.076 124 L CA 2.000 56.829 54.840 -0.018 0.000 0.749 124 L CB -0.725 41.333 42.059 -0.002 0.000 0.893 124 L HN 0.283 nan 8.230 nan 0.000 0.432 125 E N -1.380 118.828 120.200 0.013 0.000 2.077 125 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 125 E C 2.261 178.899 176.600 0.064 0.000 0.989 125 E CA 1.259 57.682 56.400 0.039 0.000 0.800 125 E CB -0.190 29.532 29.700 0.037 0.000 0.746 125 E HN 0.587 nan 8.360 nan 0.000 0.452 126 S N 0.053 115.792 115.700 0.064 0.000 2.399 126 S HA -0.143 4.326 4.470 -0.000 0.000 0.231 126 S C 1.699 176.391 174.600 0.154 0.000 1.022 126 S CA 1.146 59.418 58.200 0.120 0.000 0.983 126 S CB -0.193 63.114 63.200 0.178 0.000 0.803 126 S HN 0.271 nan 8.310 nan 0.000 0.480 127 E N 1.181 121.452 120.200 0.119 0.000 2.152 127 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 127 E C 2.075 178.777 176.600 0.171 0.000 0.983 127 E CA 0.810 57.316 56.400 0.177 0.000 0.818 127 E CB -0.393 29.385 29.700 0.130 0.000 0.758 127 E HN 0.728 nan 8.360 nan 0.000 0.467 128 E N 1.052 121.323 120.200 0.117 0.000 2.106 128 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 128 E C 1.961 178.638 176.600 0.129 0.000 0.984 128 E CA 0.729 57.191 56.400 0.102 0.000 0.806 128 E CB -0.028 29.714 29.700 0.071 0.000 0.750 128 E HN 0.365 nan 8.360 nan 0.000 0.458 129 E N 0.014 120.300 120.200 0.143 0.000 2.077 129 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 129 E C 2.058 178.810 176.600 0.255 0.000 0.989 129 E CA 0.940 57.439 56.400 0.165 0.000 0.800 129 E CB -0.210 29.572 29.700 0.137 0.000 0.746 129 E HN 0.411 nan 8.360 nan 0.000 0.452 130 H N 0.323 119.476 119.070 0.139 0.000 2.352 130 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 130 H C 2.243 177.686 175.328 0.191 0.000 1.097 130 H CA 1.141 57.290 56.048 0.169 0.000 1.311 130 H CB 0.088 29.940 29.762 0.150 0.000 1.377 130 H HN 0.099 nan 8.280 nan 0.000 0.504 131 I N 0.600 121.261 120.570 0.153 0.000 2.208 131 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 131 I C 2.412 178.578 176.117 0.082 0.000 1.097 131 I CA 1.512 62.844 61.300 0.054 0.000 1.363 131 I CB -0.264 37.767 38.000 0.051 0.000 1.051 131 I HN 0.371 nan 8.210 nan 0.000 0.413 132 D N 0.272 120.746 120.400 0.124 0.000 2.092 132 D HA -0.303 4.337 4.640 -0.000 0.000 0.193 132 D C 2.115 178.498 176.300 0.137 0.000 0.994 132 D CA 1.665 55.732 54.000 0.111 0.000 0.828 132 D CB -0.300 40.573 40.800 0.122 0.000 0.963 132 D HN 0.410 nan 8.370 nan 0.000 0.450 133 Y N 0.275 120.630 120.300 0.091 0.000 2.128 133 Y HA -0.178 4.371 4.550 -0.000 0.000 0.284 133 Y C 2.036 177.947 175.900 0.018 0.000 1.154 133 Y CA 1.293 59.436 58.100 0.072 0.000 1.149 133 Y CB -0.489 38.068 38.460 0.160 0.000 0.976 133 Y HN 0.004 nan 8.280 nan 0.000 0.505 134 L N 0.990 122.250 121.223 0.062 0.000 2.017 134 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 134 L C 2.308 179.070 176.870 -0.180 0.000 1.073 134 L CA 1.994 56.758 54.840 -0.126 0.000 0.745 134 L CB -1.321 40.705 42.059 -0.056 0.000 0.894 134 L HN 0.377 nan 8.230 nan 0.000 0.432 135 E N -1.626 118.514 120.200 -0.101 0.000 2.150 135 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 135 E C 1.918 178.440 176.600 -0.129 0.000 0.985 135 E CA 1.436 57.778 56.400 -0.097 0.000 0.814 135 E CB -0.118 29.553 29.700 -0.048 0.000 0.752 135 E HN 0.472 nan 8.360 nan 0.000 0.466 136 T N 1.272 115.740 114.554 -0.143 0.000 2.777 136 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 136 T C 1.771 176.337 174.700 -0.224 0.000 1.040 136 T CA 0.918 62.932 62.100 -0.145 0.000 1.141 136 T CB -0.066 68.743 68.868 -0.099 0.000 0.868 136 T HN 0.057 nan 8.240 nan 0.000 0.444 137 Q N 0.740 120.312 119.800 -0.380 0.000 2.050 137 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 137 Q C 2.377 178.092 176.000 -0.474 0.000 0.980 137 Q CA 0.963 56.501 55.803 -0.442 0.000 0.840 137 Q CB -0.899 27.488 28.738 -0.586 0.000 0.898 137 Q HN 0.333 nan 8.270 nan 0.000 0.424 138 L N 0.295 121.309 121.223 -0.349 0.000 2.079 138 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 138 L C 2.269 178.999 176.870 -0.234 0.000 1.081 138 L CA 2.052 56.722 54.840 -0.283 0.000 0.752 138 L CB -1.685 40.267 42.059 -0.178 0.000 0.896 138 L HN 0.317 nan 8.230 nan 0.000 0.433 139 G N -1.176 107.513 108.800 -0.185 0.000 2.422 139 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 139 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 139 G C 1.749 176.573 174.900 -0.126 0.000 1.146 139 G CA 0.554 45.577 45.100 -0.129 0.000 0.769 139 G HN 0.361 nan 8.290 nan 0.000 0.547 140 L N -0.035 121.096 121.223 -0.154 0.000 2.109 140 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 140 L C 2.786 179.584 176.870 -0.120 0.000 1.086 140 L CA 0.302 55.097 54.840 -0.074 0.000 0.760 140 L CB -0.275 41.816 42.059 0.052 0.000 0.910 140 L HN 0.175 nan 8.230 nan 0.000 0.437 141 I N -0.405 119.953 120.570 -0.352 0.000 2.194 141 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 141 I C 2.639 178.680 176.117 -0.127 0.000 1.093 141 I CA 1.256 62.374 61.300 -0.303 0.000 1.355 141 I CB -0.228 37.521 38.000 -0.417 0.000 1.046 141 I HN 0.380 nan 8.210 nan 0.000 0.413 142 Q N 0.576 120.306 119.800 -0.116 0.000 2.123 142 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 142 Q C 2.133 178.107 176.000 -0.042 0.000 0.966 142 Q CA 1.324 57.086 55.803 -0.069 0.000 0.845 142 Q CB -0.205 28.494 28.738 -0.066 0.000 0.907 142 Q HN 0.549 nan 8.270 nan 0.000 0.439 143 K N 0.302 120.679 120.400 -0.038 0.000 2.116 143 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 143 K C 2.015 178.615 176.600 0.001 0.000 1.052 143 K CA 1.337 57.614 56.287 -0.016 0.000 0.952 143 K CB 0.240 32.733 32.500 -0.012 0.000 0.729 143 K HN 0.175 nan 8.250 nan 0.000 0.446 144 V N -2.818 117.107 119.914 0.017 0.000 3.661 144 V HA 0.373 4.493 4.120 -0.000 0.000 0.271 144 V C 0.485 176.600 176.094 0.035 0.000 1.315 144 V CA 0.222 62.543 62.300 0.034 0.000 1.072 144 V CB -0.158 31.704 31.823 0.065 0.000 0.830 144 V HN 0.324 nan 8.190 nan 0.000 0.443 145 G N 0.288 109.103 108.800 0.024 0.000 2.692 145 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 145 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 145 G C -0.347 174.580 174.900 0.045 0.000 1.243 145 G CA -0.096 45.014 45.100 0.017 0.000 0.782 145 G HN 0.758 nan 8.290 nan 0.000 0.625 146 L N 0.525 121.763 121.223 0.025 0.000 2.017 146 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 146 L C 2.626 179.544 176.870 0.079 0.000 1.073 146 L CA 3.084 57.952 54.840 0.048 0.000 0.745 146 L CB -0.607 41.459 42.059 0.011 0.000 0.894 146 L HN 0.809 nan 8.230 nan 0.000 0.432 147 E N -0.609 119.615 120.200 0.040 0.000 2.051 147 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 147 E C 1.921 178.540 176.600 0.031 0.000 0.991 147 E CA 1.290 57.706 56.400 0.026 0.000 0.799 147 E CB -0.275 29.429 29.700 0.006 0.000 0.748 147 E HN 0.530 nan 8.360 nan 0.000 0.449 148 N N 0.520 119.243 118.700 0.039 0.000 2.120 148 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 148 N C 1.620 177.162 175.510 0.054 0.000 1.024 148 N CA 0.945 54.014 53.050 0.031 0.000 0.852 148 N CB -0.514 37.992 38.487 0.032 0.000 1.003 148 N HN 0.252 nan 8.380 nan 0.000 0.424 149 Y N 1.232 121.530 120.300 -0.003 0.000 2.181 149 Y HA -0.063 4.486 4.550 -0.001 0.000 0.288 149 Y C 2.021 177.959 175.900 0.063 0.000 1.146 149 Y CA 1.367 59.478 58.100 0.019 0.000 1.164 149 Y CB -0.211 38.225 38.460 -0.040 0.000 0.982 149 Y HN 0.004 nan 8.280 nan 0.000 0.515 150 L N -0.046 121.210 121.223 0.056 0.000 2.131 150 L HA -0.180 4.159 4.340 -0.000 0.000 0.206 150 L C 2.628 179.459 176.870 -0.064 0.000 1.087 150 L CA 1.469 56.304 54.840 -0.009 0.000 0.767 150 L CB -0.654 41.437 42.059 0.054 0.000 0.917 150 L HN 0.293 nan 8.230 nan 0.000 0.441 151 Q N 0.221 119.982 119.800 -0.065 0.000 2.096 151 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 151 Q C 2.066 177.955 176.000 -0.186 0.000 0.982 151 Q CA 2.033 57.769 55.803 -0.113 0.000 0.850 151 Q CB 0.046 28.734 28.738 -0.083 0.000 0.901 151 Q HN 0.392 nan 8.270 nan 0.000 0.422 152 S N -0.318 115.270 115.700 -0.187 0.000 2.547 152 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 152 S C 0.326 174.618 174.600 -0.513 0.000 0.980 152 S CA 0.654 58.679 58.200 -0.291 0.000 0.941 152 S CB -0.109 62.928 63.200 -0.272 0.000 0.763 152 S HN 0.477 nan 8.310 nan 0.000 0.532 153 H N -0.552 118.315 119.070 -0.338 0.000 2.592 153 H HA 0.405 4.961 4.556 -0.000 0.000 0.279 153 H C 1.479 176.690 175.328 -0.196 0.000 1.089 153 H CA -0.110 55.758 56.048 -0.299 0.000 1.150 153 H CB 0.016 29.519 29.762 -0.431 0.000 1.575 153 H HN 0.256 nan 8.280 nan 0.000 0.547 154 M N -0.623 118.870 119.600 -0.177 0.000 2.123 154 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 154 M C 0.133 176.397 176.300 -0.061 0.000 1.069 154 M CA 1.410 56.615 55.300 -0.159 0.000 1.133 154 M CB 0.127 32.509 32.600 -0.363 0.000 1.356 154 M HN 0.341 nan 8.290 nan 0.000 0.415 155 H N 0.009 119.047 119.070 -0.054 0.000 2.463 155 H HA 0.258 4.813 4.556 -0.001 0.000 0.332 155 H C -0.435 174.856 175.328 -0.061 0.000 1.127 155 H CA -0.998 55.022 56.048 -0.046 0.000 1.238 155 H CB 1.109 30.843 29.762 -0.047 0.000 1.478 155 H HN 0.162 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.256 120.200 0.093 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.422 56.400 0.037 0.000 0.976 156 E CB 0.000 29.720 29.700 0.034 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440