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 2pex_1_A DATA FIRST_RESID 10 DATA SEQUENCE RTDTLLQLDN QLSFALYSAN LAMHKLYRGL LKALDLTYPQ YLVMLVLWET DATA SEQUENCE DERSVSEIGE RLYLDSATLT PLLKRLQAAG LVTRTRXXXX XXXVIIALTE DATA SEQUENCE TGRALRSKAG AVPEQVFCAS ACSLDELRQL KQELEKLRSS LGA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.296 176.300 -0.007 0.000 0.893 10 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 10 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 11 T N 1.572 116.121 114.554 -0.009 0.000 3.010 11 T HA -0.037 4.320 4.350 0.011 0.000 0.257 11 T C 1.183 175.876 174.700 -0.012 0.000 1.020 11 T CA 0.467 62.561 62.100 -0.010 0.000 0.938 11 T CB 0.118 68.980 68.868 -0.010 0.000 1.049 11 T HN 0.706 nan 8.240 nan 0.000 0.522 12 D N 2.147 122.540 120.400 -0.013 0.000 2.117 12 D HA -0.180 4.467 4.640 0.011 0.000 0.197 12 D C 2.118 178.408 176.300 -0.016 0.000 0.987 12 D CA 1.917 55.907 54.000 -0.016 0.000 0.829 12 D CB -0.805 39.985 40.800 -0.016 0.000 0.961 12 D HN 0.493 nan 8.370 nan 0.000 0.460 13 T N -0.355 114.192 114.554 -0.012 0.000 2.788 13 T HA -0.186 4.171 4.350 0.011 0.000 0.268 13 T C 2.149 176.843 174.700 -0.010 0.000 1.044 13 T CA 1.107 63.201 62.100 -0.010 0.000 1.139 13 T CB -0.723 68.141 68.868 -0.007 0.000 0.867 13 T HN 0.119 nan 8.240 nan 0.000 0.454 14 L N 0.299 121.516 121.223 -0.010 0.000 2.191 14 L HA 0.261 4.607 4.340 0.011 0.000 0.212 14 L C 1.903 178.766 176.870 -0.013 0.000 1.103 14 L CA 1.494 56.329 54.840 -0.009 0.000 0.769 14 L CB -0.491 41.563 42.059 -0.008 0.000 0.908 14 L HN 0.361 nan 8.230 nan 0.000 0.438 15 L N -1.005 120.206 121.223 -0.019 0.000 2.667 15 L HA 0.175 4.522 4.340 0.011 0.000 0.232 15 L C 0.593 177.439 176.870 -0.039 0.000 1.138 15 L CA -0.294 54.529 54.840 -0.029 0.000 0.921 15 L CB -0.179 41.861 42.059 -0.032 0.000 1.180 15 L HN 0.208 nan 8.230 nan 0.000 0.487 16 Q N 0.540 120.321 119.800 -0.032 0.000 2.300 16 Q HA -0.041 4.305 4.340 0.011 0.000 0.280 16 Q C 1.130 177.099 176.000 -0.052 0.000 1.033 16 Q CA -0.249 55.529 55.803 -0.041 0.000 0.903 16 Q CB 1.300 30.023 28.738 -0.025 0.000 1.195 16 Q HN 0.129 nan 8.270 nan 0.000 0.386 17 L N 3.335 124.500 121.223 -0.096 0.000 2.021 17 L HA -0.272 4.074 4.340 0.011 0.000 0.215 17 L C 1.166 178.010 176.870 -0.043 0.000 1.074 17 L CA 2.118 56.862 54.840 -0.159 0.000 0.760 17 L CB -0.294 41.583 42.059 -0.304 0.000 0.889 17 L HN 0.676 nan 8.230 nan 0.000 0.433 18 D N -0.538 119.860 120.400 -0.003 0.000 2.384 18 D HA -0.108 4.538 4.640 0.011 0.000 0.222 18 D C 1.238 177.575 176.300 0.062 0.000 0.976 18 D CA 0.649 54.687 54.000 0.062 0.000 0.915 18 D CB -0.254 40.571 40.800 0.041 0.000 0.896 18 D HN 0.471 nan 8.370 nan 0.000 0.523 19 N N 0.374 119.097 118.700 0.038 0.000 2.236 19 N HA -0.006 4.740 4.740 0.011 0.000 0.196 19 N C -0.181 175.355 175.510 0.043 0.000 1.114 19 N CA 0.077 53.147 53.050 0.034 0.000 0.859 19 N CB 0.562 39.058 38.487 0.015 0.000 0.982 19 N HN 0.119 nan 8.380 nan 0.000 0.493 20 Q N 1.137 120.977 119.800 0.068 0.000 2.322 20 Q HA 0.109 4.455 4.340 0.011 0.000 0.256 20 Q C 1.193 177.255 176.000 0.103 0.000 0.960 20 Q CA -0.333 55.517 55.803 0.078 0.000 0.934 20 Q CB 1.948 30.737 28.738 0.084 0.000 1.200 20 Q HN 0.105 nan 8.270 nan 0.000 0.435 21 L N 3.572 124.834 121.223 0.064 0.000 2.083 21 L HA -0.239 4.108 4.340 0.011 0.000 0.209 21 L C 1.963 178.869 176.870 0.061 0.000 1.083 21 L CA 2.464 57.334 54.840 0.051 0.000 0.752 21 L CB -0.709 41.367 42.059 0.029 0.000 0.899 21 L HN 0.715 nan 8.230 nan 0.000 0.433 22 S N -1.099 114.643 115.700 0.069 0.000 2.370 22 S HA -0.303 4.174 4.470 0.011 0.000 0.226 22 S C 2.144 176.821 174.600 0.130 0.000 1.033 22 S CA 1.545 59.790 58.200 0.075 0.000 1.011 22 S CB -1.507 61.723 63.200 0.051 0.000 0.852 22 S HN 0.541 nan 8.310 nan 0.000 0.457 23 F N 2.596 122.553 119.950 0.013 0.000 2.186 23 F HA 0.110 4.642 4.527 0.008 0.000 0.299 23 F C 2.558 178.417 175.800 0.098 0.000 1.090 23 F CA 0.873 58.903 58.000 0.050 0.000 1.307 23 F CB -0.558 38.449 39.000 0.013 0.000 1.019 23 F HN 0.316 nan 8.300 nan 0.000 0.489 24 A N 0.271 123.054 122.820 -0.061 0.000 1.902 24 A HA -0.171 4.156 4.320 0.011 0.000 0.217 24 A C 2.011 179.503 177.584 -0.152 0.000 1.181 24 A CA 1.638 53.582 52.037 -0.155 0.000 0.623 24 A CB -1.087 17.893 19.000 -0.033 0.000 0.818 24 A HN 0.446 nan 8.150 nan 0.000 0.443 25 L N -1.686 119.499 121.223 -0.063 0.000 2.005 25 L HA -0.111 4.236 4.340 0.011 0.000 0.207 25 L C 2.331 179.161 176.870 -0.065 0.000 1.072 25 L CA 2.262 57.073 54.840 -0.048 0.000 0.744 25 L CB -1.122 40.937 42.059 -0.001 0.000 0.895 25 L HN 0.569 nan 8.230 nan 0.000 0.433 26 Y N 0.012 120.208 120.300 -0.173 0.000 2.128 26 Y HA -0.316 4.238 4.550 0.007 0.000 0.284 26 Y C 2.781 178.518 175.900 -0.270 0.000 1.154 26 Y CA 2.323 60.317 58.100 -0.177 0.000 1.149 26 Y CB -0.492 37.919 38.460 -0.083 0.000 0.976 26 Y HN 0.406 nan 8.280 nan 0.000 0.505 27 S N 0.113 115.593 115.700 -0.367 0.000 2.387 27 S HA -0.093 4.384 4.470 0.011 0.000 0.226 27 S C 2.195 176.584 174.600 -0.352 0.000 1.026 27 S CA 0.725 58.640 58.200 -0.475 0.000 0.972 27 S CB -0.998 61.796 63.200 -0.677 0.000 0.814 27 S HN 0.526 nan 8.310 nan 0.000 0.477 28 A N 2.769 125.420 122.820 -0.280 0.000 1.930 28 A HA -0.076 4.251 4.320 0.011 0.000 0.217 28 A C 2.209 179.655 177.584 -0.230 0.000 1.175 28 A CA 1.392 53.307 52.037 -0.203 0.000 0.627 28 A CB -1.061 17.855 19.000 -0.141 0.000 0.815 28 A HN 0.689 nan 8.150 nan 0.000 0.443 29 N N 0.089 118.615 118.700 -0.290 0.000 2.120 29 N HA -0.118 4.628 4.740 0.011 0.000 0.188 29 N C 1.758 176.898 175.510 -0.617 0.000 1.024 29 N CA 1.374 54.185 53.050 -0.398 0.000 0.852 29 N CB -0.159 38.100 38.487 -0.379 0.000 1.003 29 N HN 0.505 nan 8.380 nan 0.000 0.424 30 L N 0.721 121.601 121.223 -0.570 0.000 2.093 30 L HA -0.078 4.269 4.340 0.011 0.000 0.208 30 L C 2.695 179.408 176.870 -0.262 0.000 1.085 30 L CA 1.059 55.605 54.840 -0.491 0.000 0.755 30 L CB -0.461 41.310 42.059 -0.480 0.000 0.904 30 L HN 0.189 nan 8.230 nan 0.000 0.435 31 A N -0.473 122.214 122.820 -0.222 0.000 1.933 31 A HA -0.264 4.063 4.320 0.011 0.000 0.218 31 A C 2.217 179.754 177.584 -0.078 0.000 1.175 31 A CA 1.862 53.824 52.037 -0.125 0.000 0.628 31 A CB -0.425 18.505 19.000 -0.117 0.000 0.814 31 A HN 0.352 nan 8.150 nan 0.000 0.444 32 M N -0.499 119.040 119.600 -0.102 0.000 2.132 32 M HA -0.102 4.384 4.480 0.011 0.000 0.263 32 M C 1.818 178.170 176.300 0.087 0.000 1.065 32 M CA 1.804 57.098 55.300 -0.010 0.000 1.122 32 M CB -0.818 31.746 32.600 -0.060 0.000 1.365 32 M HN 0.610 nan 8.290 nan 0.000 0.411 33 H N -0.937 118.032 119.070 -0.167 0.000 2.321 33 H HA -0.178 4.384 4.556 0.009 0.000 0.300 33 H C 2.084 177.395 175.328 -0.029 0.000 1.087 33 H CA 1.471 57.431 56.048 -0.148 0.000 1.319 33 H CB -0.098 29.575 29.762 -0.148 0.000 1.379 33 H HN 0.391 nan 8.280 nan 0.000 0.501 34 K N 1.002 121.455 120.400 0.089 0.000 2.063 34 K HA -0.184 4.142 4.320 0.011 0.000 0.208 34 K C 2.251 178.870 176.600 0.032 0.000 1.048 34 K CA 1.231 57.542 56.287 0.041 0.000 0.928 34 K CB -0.140 32.360 32.500 0.000 0.000 0.713 34 K HN 0.098 nan 8.250 nan 0.000 0.442 35 L N 0.341 121.579 121.223 0.025 0.000 2.046 35 L HA -0.172 4.175 4.340 0.011 0.000 0.208 35 L C 1.920 178.761 176.870 -0.049 0.000 1.077 35 L CA 1.695 56.518 54.840 -0.027 0.000 0.747 35 L CB -0.543 41.483 42.059 -0.054 0.000 0.896 35 L HN 0.215 nan 8.230 nan 0.000 0.432 36 Y N -0.315 119.946 120.300 -0.065 0.000 2.293 36 Y HA -0.165 4.391 4.550 0.010 0.000 0.291 36 Y C 2.780 178.649 175.900 -0.051 0.000 1.137 36 Y CA 1.454 59.512 58.100 -0.070 0.000 1.202 36 Y CB -0.168 38.245 38.460 -0.079 0.000 0.990 36 Y HN 0.143 nan 8.280 nan 0.000 0.537 37 R N -0.604 119.963 120.500 0.110 0.000 2.127 37 R HA -0.144 4.203 4.340 0.011 0.000 0.238 37 R C 2.399 178.714 176.300 0.025 0.000 1.134 37 R CA 1.245 57.382 56.100 0.062 0.000 0.975 37 R CB -0.589 29.738 30.300 0.045 0.000 0.865 37 R HN 0.434 nan 8.270 nan 0.000 0.447 38 G N -0.125 108.674 108.800 -0.001 0.000 2.426 38 G HA2 -0.123 3.844 3.960 0.011 0.000 0.214 38 G HA3 -0.123 3.844 3.960 0.011 0.000 0.214 38 G C 1.331 176.203 174.900 -0.046 0.000 1.156 38 G CA 0.005 45.091 45.100 -0.023 0.000 0.802 38 G HN 0.145 nan 8.290 nan 0.000 0.534 39 L N -0.075 121.093 121.223 -0.092 0.000 2.217 39 L HA 0.183 4.529 4.340 0.011 0.000 0.211 39 L C 2.196 179.015 176.870 -0.085 0.000 1.107 39 L CA 0.472 55.228 54.840 -0.139 0.000 0.783 39 L CB -0.177 41.689 42.059 -0.322 0.000 0.919 39 L HN 0.157 nan 8.230 nan 0.000 0.442 40 L N -0.597 120.607 121.223 -0.031 0.000 2.628 40 L HA 0.036 4.383 4.340 0.011 0.000 0.229 40 L C 2.174 179.062 176.870 0.031 0.000 1.137 40 L CA -0.000 54.846 54.840 0.009 0.000 0.909 40 L CB -0.137 41.949 42.059 0.046 0.000 1.137 40 L HN 0.162 nan 8.230 nan 0.000 0.470 41 K N 1.464 121.873 120.400 0.016 0.000 2.032 41 K HA -0.194 4.133 4.320 0.011 0.000 0.209 41 K C 2.162 178.778 176.600 0.027 0.000 1.048 41 K CA 1.630 57.929 56.287 0.021 0.000 0.927 41 K CB -0.013 32.493 32.500 0.010 0.000 0.712 41 K HN 0.311 nan 8.250 nan 0.000 0.441 42 A N 1.145 123.980 122.820 0.024 0.000 1.972 42 A HA -0.077 4.250 4.320 0.011 0.000 0.219 42 A C 1.864 179.477 177.584 0.048 0.000 1.169 42 A CA 1.427 53.483 52.037 0.030 0.000 0.635 42 A CB -0.580 18.434 19.000 0.023 0.000 0.810 42 A HN 0.452 nan 8.150 nan 0.000 0.446 43 L N -4.355 116.909 121.223 0.069 0.000 2.628 43 L HA 0.294 4.640 4.340 0.011 0.000 0.229 43 L C -0.246 176.681 176.870 0.095 0.000 1.137 43 L CA -0.035 54.865 54.840 0.101 0.000 0.909 43 L CB -0.441 41.715 42.059 0.161 0.000 1.137 43 L HN 0.076 nan 8.230 nan 0.000 0.470 44 D N 2.125 122.566 120.400 0.069 0.000 2.697 44 D HA -0.159 4.488 4.640 0.011 0.000 0.235 44 D C -0.465 175.872 176.300 0.062 0.000 1.167 44 D CA 0.976 55.010 54.000 0.056 0.000 0.656 44 D CB -0.533 40.294 40.800 0.046 0.000 1.025 44 D HN 0.409 nan 8.370 nan 0.000 0.419 45 L N -0.114 121.154 121.223 0.075 0.000 2.371 45 L HA 0.441 4.788 4.340 0.011 0.000 0.262 45 L C 1.035 177.944 176.870 0.064 0.000 1.006 45 L CA -0.822 54.064 54.840 0.076 0.000 0.818 45 L CB 2.124 44.265 42.059 0.137 0.000 1.354 45 L HN -0.018 nan 8.230 nan 0.000 0.415 46 T N -2.930 111.648 114.554 0.039 0.000 2.902 46 T HA 0.177 4.533 4.350 0.011 0.000 0.280 46 T C 0.850 175.570 174.700 0.033 0.000 0.992 46 T CA -0.290 61.827 62.100 0.028 0.000 1.015 46 T CB 1.093 69.960 68.868 -0.001 0.000 1.044 46 T HN 0.507 nan 8.240 nan 0.000 0.520 47 Y N 2.654 122.872 120.300 -0.136 0.000 2.097 47 Y HA 0.043 4.599 4.550 0.010 0.000 0.282 47 Y C -1.018 174.814 175.900 -0.115 0.000 1.152 47 Y CA 1.411 59.383 58.100 -0.213 0.000 1.136 47 Y CB -1.672 36.501 38.460 -0.478 0.000 0.975 47 Y HN 0.520 nan 8.280 nan 0.000 0.498 48 P HA -0.178 nan 4.420 nan 0.000 0.216 48 P C 1.277 178.443 177.300 -0.224 0.000 1.150 48 P CA 2.305 65.251 63.100 -0.256 0.000 0.837 48 P CB -0.096 31.542 31.700 -0.104 0.000 0.786 49 Q N -2.012 117.704 119.800 -0.141 0.000 2.079 49 Q HA -0.204 4.143 4.340 0.011 0.000 0.200 49 Q C 2.115 178.020 176.000 -0.158 0.000 0.974 49 Q CA 1.276 57.004 55.803 -0.124 0.000 0.840 49 Q CB -0.724 27.977 28.738 -0.062 0.000 0.898 49 Q HN 0.319 nan 8.270 nan 0.000 0.430 50 Y N 1.156 121.301 120.300 -0.258 0.000 2.165 50 Y HA -0.252 4.305 4.550 0.011 0.000 0.286 50 Y C 1.762 177.455 175.900 -0.344 0.000 1.155 50 Y CA 1.306 59.258 58.100 -0.248 0.000 1.164 50 Y CB -0.041 38.335 38.460 -0.139 0.000 0.978 50 Y HN 0.026 nan 8.280 nan 0.000 0.513 51 L N -1.018 119.944 121.223 -0.435 0.000 2.042 51 L HA -0.251 4.096 4.340 0.011 0.000 0.210 51 L C 2.345 178.980 176.870 -0.391 0.000 1.076 51 L CA 1.211 55.777 54.840 -0.456 0.000 0.749 51 L CB -0.815 40.992 42.059 -0.421 0.000 0.893 51 L HN 0.156 nan 8.230 nan 0.000 0.432 52 V N -0.587 119.120 119.914 -0.346 0.000 2.343 52 V HA -0.301 3.826 4.120 0.011 0.000 0.247 52 V C 2.600 178.427 176.094 -0.446 0.000 1.051 52 V CA 1.537 63.648 62.300 -0.316 0.000 1.036 52 V CB -0.435 31.238 31.823 -0.250 0.000 0.654 52 V HN 0.378 nan 8.190 nan 0.000 0.451 53 M N -0.760 118.459 119.600 -0.635 0.000 2.159 53 M HA -0.097 4.390 4.480 0.011 0.000 0.263 53 M C 2.192 177.819 176.300 -1.122 0.000 1.063 53 M CA 1.672 56.303 55.300 -1.116 0.000 1.110 53 M CB -1.162 30.520 32.600 -1.529 0.000 1.374 53 M HN 0.291 nan 8.290 nan 0.000 0.411 54 L N -0.824 119.961 121.223 -0.731 0.000 2.046 54 L HA -0.195 4.152 4.340 0.011 0.000 0.208 54 L C 2.506 179.267 176.870 -0.181 0.000 1.077 54 L CA 0.879 55.533 54.840 -0.310 0.000 0.747 54 L CB -0.866 41.004 42.059 -0.316 0.000 0.896 54 L HN 0.085 nan 8.230 nan 0.000 0.432 55 V N 0.172 119.941 119.914 -0.242 0.000 2.295 55 V HA -0.281 3.846 4.120 0.011 0.000 0.246 55 V C 2.395 178.408 176.094 -0.134 0.000 1.049 55 V CA 1.641 63.846 62.300 -0.159 0.000 1.024 55 V CB -0.341 31.380 31.823 -0.169 0.000 0.648 55 V HN 0.341 nan 8.190 nan 0.000 0.447 56 L N -1.674 119.417 121.223 -0.219 0.000 2.093 56 L HA -0.139 4.207 4.340 0.011 0.000 0.208 56 L C 2.526 179.381 176.870 -0.025 0.000 1.085 56 L CA 1.375 56.116 54.840 -0.166 0.000 0.755 56 L CB -0.550 41.351 42.059 -0.263 0.000 0.904 56 L HN 0.405 nan 8.230 nan 0.000 0.435 57 W N 0.648 121.902 121.300 -0.078 0.000 2.392 57 W HA -0.163 4.504 4.660 0.011 0.000 0.279 57 W C 2.474 178.962 176.519 -0.053 0.000 1.225 57 W CA 1.294 58.601 57.345 -0.063 0.000 1.233 57 W CB -0.418 28.998 29.460 -0.074 0.000 1.122 57 W HN 0.375 nan 8.180 nan 0.000 0.561 58 E N -0.231 120.058 120.200 0.148 0.000 2.127 58 E HA -0.067 4.290 4.350 0.011 0.000 0.191 58 E C 0.200 176.823 176.600 0.039 0.000 0.964 58 E CA 1.392 57.837 56.400 0.075 0.000 0.832 58 E CB 0.155 29.881 29.700 0.042 0.000 0.790 58 E HN -0.032 nan 8.360 nan 0.000 0.465 59 T N -0.003 114.561 114.554 0.016 0.000 3.008 59 T HA 0.281 4.638 4.350 0.011 0.000 0.328 59 T C -0.805 173.887 174.700 -0.013 0.000 1.020 59 T CA -1.071 61.028 62.100 -0.001 0.000 1.043 59 T CB 1.332 70.189 68.868 -0.017 0.000 1.010 59 T HN -0.084 nan 8.240 nan 0.000 0.466 60 D N 2.505 122.905 120.400 0.001 0.000 2.371 60 D HA 0.155 4.802 4.640 0.011 0.000 0.242 60 D C 0.460 176.748 176.300 -0.020 0.000 1.218 60 D CA 0.196 54.191 54.000 -0.008 0.000 0.945 60 D CB 0.467 41.276 40.800 0.014 0.000 1.137 60 D HN 0.713 nan 8.370 nan 0.000 0.464 61 E N -0.195 119.989 120.200 -0.026 0.000 2.246 61 E HA -0.221 4.136 4.350 0.011 0.000 0.211 61 E C -0.539 176.041 176.600 -0.034 0.000 1.278 61 E CA 0.414 56.798 56.400 -0.027 0.000 0.694 61 E CB -1.229 28.461 29.700 -0.017 0.000 1.166 61 E HN 0.329 nan 8.360 nan 0.000 0.370 62 R N 0.648 121.121 120.500 -0.046 0.000 2.604 62 R HA 0.431 4.777 4.340 0.011 0.000 0.287 62 R C 0.773 177.043 176.300 -0.050 0.000 0.970 62 R CA -0.484 55.586 56.100 -0.050 0.000 0.946 62 R CB 1.416 31.678 30.300 -0.064 0.000 1.127 62 R HN 0.329 nan 8.270 nan 0.000 0.473 63 S N -0.365 115.307 115.700 -0.046 0.000 2.614 63 S HA 0.086 4.563 4.470 0.011 0.000 0.265 63 S C 1.419 175.988 174.600 -0.052 0.000 1.303 63 S CA -0.790 57.384 58.200 -0.043 0.000 1.000 63 S CB 0.905 64.082 63.200 -0.037 0.000 0.935 63 S HN 0.267 nan 8.310 nan 0.000 0.551 64 V N 1.754 121.640 119.914 -0.047 0.000 2.392 64 V HA -0.146 3.980 4.120 0.011 0.000 0.249 64 V C 2.900 178.962 176.094 -0.054 0.000 1.059 64 V CA 2.312 64.581 62.300 -0.052 0.000 1.051 64 V CB -1.225 30.572 31.823 -0.042 0.000 0.658 64 V HN 1.034 nan 8.190 nan 0.000 0.455 65 S N -0.554 115.118 115.700 -0.047 0.000 2.368 65 S HA -0.233 4.244 4.470 0.011 0.000 0.225 65 S C 1.948 176.511 174.600 -0.062 0.000 1.030 65 S CA 1.907 60.078 58.200 -0.048 0.000 0.999 65 S CB -0.216 62.961 63.200 -0.038 0.000 0.844 65 S HN 0.748 nan 8.310 nan 0.000 0.459 66 E N 0.381 120.543 120.200 -0.063 0.000 2.077 66 E HA -0.092 4.265 4.350 0.011 0.000 0.193 66 E C 2.050 178.591 176.600 -0.097 0.000 0.989 66 E CA 1.394 57.748 56.400 -0.075 0.000 0.800 66 E CB -0.239 29.422 29.700 -0.064 0.000 0.746 66 E HN 0.572 nan 8.360 nan 0.000 0.452 67 I N 0.909 121.423 120.570 -0.094 0.000 2.252 67 I HA -0.146 4.031 4.170 0.011 0.000 0.245 67 I C 2.580 178.624 176.117 -0.121 0.000 1.102 67 I CA 1.098 62.331 61.300 -0.111 0.000 1.385 67 I CB -0.521 37.415 38.000 -0.106 0.000 1.064 67 I HN 0.146 nan 8.210 nan 0.000 0.414 68 G N 0.255 108.995 108.800 -0.100 0.000 2.422 68 G HA2 -0.276 3.691 3.960 0.011 0.000 0.218 68 G HA3 -0.276 3.691 3.960 0.011 0.000 0.218 68 G C 1.553 176.372 174.900 -0.136 0.000 1.146 68 G CA 0.761 45.806 45.100 -0.092 0.000 0.769 68 G HN 0.443 nan 8.290 nan 0.000 0.547 69 E N -0.073 120.035 120.200 -0.155 0.000 2.106 69 E HA -0.095 4.262 4.350 0.011 0.000 0.192 69 E C 2.495 178.850 176.600 -0.408 0.000 0.984 69 E CA 0.678 56.947 56.400 -0.220 0.000 0.806 69 E CB -0.031 29.579 29.700 -0.149 0.000 0.750 69 E HN 0.319 nan 8.360 nan 0.000 0.458 70 R N 0.088 120.400 120.500 -0.313 0.000 2.075 70 R HA 0.002 4.348 4.340 0.011 0.000 0.232 70 R C 1.896 177.955 176.300 -0.401 0.000 1.126 70 R CA 1.154 57.053 56.100 -0.335 0.000 0.963 70 R CB -0.041 30.145 30.300 -0.189 0.000 0.858 70 R HN 0.226 nan 8.270 nan 0.000 0.435 71 L N -0.830 120.231 121.223 -0.270 0.000 2.607 71 L HA 0.173 4.520 4.340 0.011 0.000 0.228 71 L C -0.252 176.646 176.870 0.047 0.000 1.123 71 L CA -0.152 54.630 54.840 -0.096 0.000 0.890 71 L CB 0.090 42.107 42.059 -0.069 0.000 1.103 71 L HN 0.252 nan 8.230 nan 0.000 0.468 72 Y N -0.809 119.483 120.300 -0.014 0.000 3.477 72 Y HA -0.228 4.329 4.550 0.011 0.000 0.216 72 Y C 0.003 175.902 175.900 -0.002 0.000 1.296 72 Y CA -0.036 58.062 58.100 -0.003 0.000 1.535 72 Y CB -2.203 36.261 38.460 0.007 0.000 1.482 72 Y HN 0.120 nan 8.280 nan 0.000 0.597 73 L N 1.007 122.261 121.223 0.052 0.000 2.346 73 L HA 0.475 4.822 4.340 0.011 0.000 0.274 73 L C 0.198 177.076 176.870 0.013 0.000 1.007 73 L CA -1.205 53.657 54.840 0.038 0.000 0.818 73 L CB 1.543 43.608 42.059 0.010 0.000 1.284 73 L HN 0.131 nan 8.230 nan 0.000 0.424 74 D N -0.056 120.356 120.400 0.020 0.000 2.354 74 D HA 0.069 4.716 4.640 0.011 0.000 0.247 74 D C 1.006 177.305 176.300 -0.002 0.000 1.138 74 D CA -0.544 53.461 54.000 0.010 0.000 0.958 74 D CB 1.157 41.967 40.800 0.017 0.000 1.144 74 D HN 0.377 nan 8.370 nan 0.000 0.458 75 S N 0.334 116.030 115.700 -0.007 0.000 2.374 75 S HA -0.281 4.196 4.470 0.011 0.000 0.227 75 S C 2.010 176.605 174.600 -0.009 0.000 1.037 75 S CA 1.623 59.816 58.200 -0.012 0.000 1.024 75 S CB -0.892 62.301 63.200 -0.011 0.000 0.861 75 S HN 0.614 nan 8.310 nan 0.000 0.456 76 A N -0.156 122.663 122.820 -0.002 0.000 2.024 76 A HA -0.061 4.266 4.320 0.011 0.000 0.220 76 A C 2.290 179.875 177.584 0.002 0.000 1.164 76 A CA 2.196 54.234 52.037 0.001 0.000 0.643 76 A CB -1.075 17.929 19.000 0.006 0.000 0.806 76 A HN 0.617 nan 8.150 nan 0.000 0.451 77 T N -0.827 113.729 114.554 0.004 0.000 3.010 77 T HA 0.055 4.412 4.350 0.011 0.000 0.252 77 T C 1.755 176.450 174.700 -0.008 0.000 1.047 77 T CA 1.022 63.125 62.100 0.005 0.000 1.140 77 T CB -0.136 68.742 68.868 0.017 0.000 0.885 77 T HN 0.294 nan 8.240 nan 0.000 0.464 78 L N 1.361 122.574 121.223 -0.017 0.000 2.068 78 L HA 0.052 4.399 4.340 0.011 0.000 0.204 78 L C 2.425 179.274 176.870 -0.036 0.000 1.076 78 L CA 1.773 56.593 54.840 -0.034 0.000 0.753 78 L CB -1.265 40.769 42.059 -0.042 0.000 0.910 78 L HN 0.117 nan 8.230 nan 0.000 0.439 79 T N 0.857 115.394 114.554 -0.028 0.000 2.653 79 T HA -0.160 4.196 4.350 0.011 0.000 0.268 79 T C -0.475 174.210 174.700 -0.026 0.000 1.035 79 T CA 2.293 64.377 62.100 -0.027 0.000 1.154 79 T CB -1.223 67.634 68.868 -0.020 0.000 0.862 79 T HN 0.327 nan 8.240 nan 0.000 0.441 80 P HA 0.021 nan 4.420 nan 0.000 0.218 80 P C 1.492 178.776 177.300 -0.027 0.000 1.149 80 P CA 0.817 63.906 63.100 -0.018 0.000 0.817 80 P CB -0.234 31.459 31.700 -0.011 0.000 0.785 81 L N -1.617 119.584 121.223 -0.036 0.000 2.027 81 L HA -0.151 4.196 4.340 0.011 0.000 0.206 81 L C 2.431 179.267 176.870 -0.058 0.000 1.074 81 L CA 1.394 56.203 54.840 -0.051 0.000 0.745 81 L CB -1.234 40.784 42.059 -0.069 0.000 0.898 81 L HN -0.037 nan 8.230 nan 0.000 0.433 82 L N -0.143 121.045 121.223 -0.058 0.000 2.046 82 L HA -0.206 4.141 4.340 0.011 0.000 0.208 82 L C 2.689 179.532 176.870 -0.045 0.000 1.077 82 L CA 1.398 56.202 54.840 -0.060 0.000 0.747 82 L CB -0.560 41.465 42.059 -0.057 0.000 0.896 82 L HN 0.242 nan 8.230 nan 0.000 0.432 83 K N 0.012 120.391 120.400 -0.035 0.000 2.026 83 K HA -0.153 4.174 4.320 0.011 0.000 0.208 83 K C 2.278 178.864 176.600 -0.023 0.000 1.048 83 K CA 1.309 57.581 56.287 -0.025 0.000 0.929 83 K CB -0.139 32.349 32.500 -0.019 0.000 0.713 83 K HN 0.283 nan 8.250 nan 0.000 0.439 84 R N 0.711 121.197 120.500 -0.025 0.000 2.092 84 R HA -0.053 4.294 4.340 0.011 0.000 0.231 84 R C 2.391 178.677 176.300 -0.023 0.000 1.119 84 R CA 0.997 57.086 56.100 -0.020 0.000 0.970 84 R CB -0.380 29.909 30.300 -0.018 0.000 0.864 84 R HN 0.168 nan 8.270 nan 0.000 0.440 85 L N 0.710 121.910 121.223 -0.038 0.000 2.093 85 L HA -0.207 4.140 4.340 0.011 0.000 0.208 85 L C 2.861 179.711 176.870 -0.033 0.000 1.085 85 L CA 1.358 56.172 54.840 -0.045 0.000 0.755 85 L CB -0.428 41.585 42.059 -0.078 0.000 0.904 85 L HN 0.298 nan 8.230 nan 0.000 0.435 86 Q N 0.158 119.938 119.800 -0.032 0.000 2.079 86 Q HA -0.209 4.137 4.340 0.011 0.000 0.200 86 Q C 2.240 178.233 176.000 -0.013 0.000 0.974 86 Q CA 1.678 57.467 55.803 -0.023 0.000 0.840 86 Q CB -0.079 28.645 28.738 -0.024 0.000 0.898 86 Q HN 0.493 nan 8.270 nan 0.000 0.430 87 A N 0.405 123.218 122.820 -0.012 0.000 2.070 87 A HA -0.014 4.313 4.320 0.011 0.000 0.220 87 A C 2.047 179.630 177.584 -0.001 0.000 1.159 87 A CA 1.404 53.438 52.037 -0.005 0.000 0.656 87 A CB -0.551 18.446 19.000 -0.005 0.000 0.800 87 A HN 0.519 nan 8.150 nan 0.000 0.453 88 A N -1.830 120.990 122.820 -0.001 0.000 2.251 88 A HA 0.423 4.750 4.320 0.011 0.000 0.209 88 A C 1.737 179.327 177.584 0.010 0.000 1.187 88 A CA 1.106 53.147 52.037 0.007 0.000 0.823 88 A CB -0.823 18.182 19.000 0.008 0.000 0.846 88 A HN 1.823 nan 8.150 nan 0.000 0.486 89 G N -1.007 107.795 108.800 0.005 0.000 2.143 89 G HA2 -0.255 3.712 3.960 0.011 0.000 0.248 89 G HA3 -0.255 3.712 3.960 0.011 0.000 0.248 89 G C 0.660 175.568 174.900 0.013 0.000 0.991 89 G CA 0.565 45.670 45.100 0.008 0.000 0.689 89 G HN 0.471 nan 8.290 nan 0.000 0.522 90 L N -0.834 120.392 121.223 0.005 0.000 2.354 90 L HA 0.400 4.747 4.340 0.011 0.000 0.212 90 L C 1.323 178.183 176.870 -0.016 0.000 1.091 90 L CA 1.008 55.852 54.840 0.007 0.000 0.828 90 L CB 0.168 42.226 42.059 -0.002 0.000 0.973 90 L HN 0.512 nan 8.230 nan 0.000 0.461 91 V N -4.320 115.576 119.914 -0.030 0.000 3.159 91 V HA 0.701 4.827 4.120 0.011 0.000 0.308 91 V C -0.421 175.655 176.094 -0.030 0.000 1.190 91 V CA -0.552 61.723 62.300 -0.041 0.000 1.037 91 V CB 1.699 33.477 31.823 -0.075 0.000 1.060 91 V HN 0.106 nan 8.190 nan 0.000 0.437 92 T N 0.277 114.814 114.554 -0.029 0.000 2.918 92 T HA 0.767 5.124 4.350 0.011 0.000 0.286 92 T C -0.451 174.232 174.700 -0.029 0.000 1.026 92 T CA -0.824 61.263 62.100 -0.023 0.000 1.031 92 T CB 1.853 70.712 68.868 -0.016 0.000 1.046 92 T HN 0.921 nan 8.240 nan 0.000 0.479 93 R N 1.289 121.774 120.500 -0.025 0.000 2.473 93 R HA 0.583 4.930 4.340 0.011 0.000 0.303 93 R C -1.109 175.179 176.300 -0.020 0.000 1.002 93 R CA -0.639 55.446 56.100 -0.026 0.000 0.884 93 R CB 2.157 32.441 30.300 -0.027 0.000 1.173 93 R HN 0.829 nan 8.270 nan 0.000 0.464 94 T N 1.087 115.629 114.554 -0.020 0.000 2.916 94 T HA 0.502 4.858 4.350 0.011 0.000 0.298 94 T C 0.253 174.943 174.700 -0.016 0.000 1.031 94 T CA -0.779 61.312 62.100 -0.016 0.000 0.993 94 T CB 1.807 70.666 68.868 -0.014 0.000 1.045 94 T HN 0.650 nan 8.240 nan 0.000 0.454 104 I N 4.885 125.438 120.570 -0.028 0.000 2.404 104 I HA 0.626 4.802 4.170 0.011 0.000 0.293 104 I C -0.481 175.614 176.117 -0.035 0.000 0.992 104 I CA -0.355 60.927 61.300 -0.031 0.000 1.149 104 I CB 1.583 39.568 38.000 -0.025 0.000 1.315 104 I HN 0.372 nan 8.210 nan 0.000 0.446 105 I N 5.775 126.318 120.570 -0.044 0.000 2.377 105 I HA 0.759 4.936 4.170 0.011 0.000 0.293 105 I C 0.102 176.188 176.117 -0.051 0.000 0.987 105 I CA -0.318 60.951 61.300 -0.052 0.000 1.185 105 I CB 1.460 39.417 38.000 -0.070 0.000 1.341 105 I HN 0.653 nan 8.210 nan 0.000 0.455 106 A N 6.293 129.087 122.820 -0.044 0.000 2.498 106 A HA 0.830 5.157 4.320 0.011 0.000 0.298 106 A C -0.878 176.687 177.584 -0.031 0.000 1.075 106 A CA -0.678 51.339 52.037 -0.034 0.000 0.714 106 A CB 1.039 20.027 19.000 -0.019 0.000 1.299 106 A HN 0.596 nan 8.150 nan 0.000 0.407 107 L N 1.636 122.848 121.223 -0.017 0.000 2.439 107 L HA 0.370 4.717 4.340 0.011 0.000 0.269 107 L C 1.277 178.158 176.870 0.020 0.000 1.179 107 L CA -0.174 54.668 54.840 0.004 0.000 0.828 107 L CB 1.042 43.134 42.059 0.055 0.000 1.106 107 L HN 0.959 nan 8.230 nan 0.000 0.467 108 T N -2.283 112.287 114.554 0.027 0.000 2.897 108 T HA 0.176 4.533 4.350 0.011 0.000 0.278 108 T C 0.770 175.498 174.700 0.047 0.000 0.981 108 T CA -0.692 61.425 62.100 0.028 0.000 0.973 108 T CB 1.616 70.498 68.868 0.022 0.000 1.092 108 T HN 0.565 nan 8.240 nan 0.000 0.543 109 E N 0.148 120.370 120.200 0.038 0.000 2.058 109 E HA -0.121 4.235 4.350 0.011 0.000 0.194 109 E C 2.267 178.900 176.600 0.055 0.000 0.997 109 E CA 2.084 58.508 56.400 0.041 0.000 0.801 109 E CB -0.945 28.771 29.700 0.027 0.000 0.746 109 E HN 0.814 nan 8.360 nan 0.000 0.450 110 T N -1.480 113.106 114.554 0.053 0.000 2.867 110 T HA -0.054 4.303 4.350 0.011 0.000 0.268 110 T C 1.735 176.499 174.700 0.106 0.000 1.057 110 T CA 1.590 63.728 62.100 0.064 0.000 1.136 110 T CB -0.597 68.301 68.868 0.051 0.000 0.874 110 T HN 0.313 nan 8.240 nan 0.000 0.466 111 G N 0.542 109.410 108.800 0.113 0.000 2.408 111 G HA2 -0.142 3.824 3.960 0.011 0.000 0.217 111 G HA3 -0.142 3.824 3.960 0.011 0.000 0.217 111 G C 1.743 176.849 174.900 0.344 0.000 1.150 111 G CA 0.670 45.875 45.100 0.176 0.000 0.776 111 G HN 0.503 nan 8.290 nan 0.000 0.542 112 R N 0.371 121.013 120.500 0.237 0.000 2.090 112 R HA 0.135 4.481 4.340 0.011 0.000 0.228 112 R C 2.795 179.155 176.300 0.101 0.000 1.110 112 R CA 1.198 57.435 56.100 0.229 0.000 0.973 112 R CB -0.283 30.089 30.300 0.120 0.000 0.869 112 R HN 0.260 nan 8.270 nan 0.000 0.440 113 A N 1.043 123.911 122.820 0.079 0.000 2.019 113 A HA -0.113 4.213 4.320 0.011 0.000 0.219 113 A C 2.088 179.677 177.584 0.008 0.000 1.164 113 A CA 0.794 52.844 52.037 0.021 0.000 0.644 113 A CB -0.487 18.531 19.000 0.031 0.000 0.805 113 A HN 0.409 nan 8.150 nan 0.000 0.449 114 L N -0.782 120.508 121.223 0.111 0.000 2.191 114 L HA -0.174 4.173 4.340 0.011 0.000 0.212 114 L C 2.691 179.511 176.870 -0.083 0.000 1.103 114 L CA 1.503 56.436 54.840 0.155 0.000 0.769 114 L CB -0.346 41.951 42.059 0.397 0.000 0.908 114 L HN 0.549 nan 8.230 nan 0.000 0.438 115 R N -0.030 120.160 120.500 -0.517 0.000 2.103 115 R HA -0.221 4.125 4.340 0.011 0.000 0.242 115 R C 2.432 178.352 176.300 -0.634 0.000 1.142 115 R CA 2.066 57.350 56.100 -1.360 0.000 0.960 115 R CB -0.229 29.140 30.300 -1.553 0.000 0.858 115 R HN 0.521 nan 8.270 nan 0.000 0.439 116 S N 0.046 115.540 115.700 -0.344 0.000 2.442 116 S HA -0.113 4.364 4.470 0.011 0.000 0.236 116 S C 1.493 176.018 174.600 -0.125 0.000 1.007 116 S CA 1.238 59.320 58.200 -0.196 0.000 0.965 116 S CB -0.056 63.069 63.200 -0.125 0.000 0.773 116 S HN 0.423 nan 8.310 nan 0.000 0.504 117 K N 1.208 121.550 120.400 -0.097 0.000 2.365 117 K HA 0.358 4.685 4.320 0.011 0.000 0.197 117 K C 1.847 178.453 176.600 0.010 0.000 1.042 117 K CA 0.681 56.954 56.287 -0.022 0.000 0.987 117 K CB -0.102 32.411 32.500 0.022 0.000 0.779 117 K HN 0.467 nan 8.250 nan 0.000 0.484 118 A N 0.784 123.596 122.820 -0.013 0.000 2.308 118 A HA 0.182 4.509 4.320 0.011 0.000 0.217 118 A C 2.054 179.680 177.584 0.069 0.000 1.216 118 A CA 0.433 52.536 52.037 0.111 0.000 0.864 118 A CB -0.384 18.790 19.000 0.290 0.000 0.902 118 A HN 0.318 nan 8.150 nan 0.000 0.499 119 G N 0.011 108.796 108.800 -0.025 0.000 2.485 119 G HA2 -0.030 3.936 3.960 0.011 0.000 0.221 119 G HA3 -0.030 3.936 3.960 0.011 0.000 0.221 119 G C 1.388 176.300 174.900 0.020 0.000 1.115 119 G CA 1.176 46.265 45.100 -0.018 0.000 0.751 119 G HN 0.747 nan 8.290 nan 0.000 0.567 120 A N -0.346 122.487 122.820 0.023 0.000 2.195 120 A HA 0.448 4.775 4.320 0.011 0.000 0.210 120 A C 2.371 179.971 177.584 0.027 0.000 1.165 120 A CA 0.790 52.840 52.037 0.021 0.000 0.806 120 A CB 0.053 19.057 19.000 0.006 0.000 0.847 120 A HN 0.174 nan 8.150 nan 0.000 0.482 121 V N 0.987 120.930 119.914 0.047 0.000 2.255 121 V HA -0.176 3.951 4.120 0.011 0.000 0.247 121 V C -0.068 176.052 176.094 0.043 0.000 1.051 121 V CA 2.649 64.958 62.300 0.015 0.000 1.018 121 V CB -1.502 30.352 31.823 0.052 0.000 0.641 121 V HN 0.359 nan 8.190 nan 0.000 0.445 122 P HA -0.181 nan 4.420 nan 0.000 0.215 122 P C 1.644 179.017 177.300 0.122 0.000 1.157 122 P CA 1.509 64.700 63.100 0.151 0.000 0.874 122 P CB 0.035 31.821 31.700 0.144 0.000 0.790 123 E N -0.734 119.526 120.200 0.100 0.000 2.110 123 E HA -0.221 4.136 4.350 0.011 0.000 0.193 123 E C 2.171 178.846 176.600 0.125 0.000 0.988 123 E CA 1.196 57.677 56.400 0.136 0.000 0.804 123 E CB -0.370 29.384 29.700 0.092 0.000 0.745 123 E HN 0.325 nan 8.360 nan 0.000 0.458 124 Q N -0.580 119.247 119.800 0.044 0.000 2.119 124 Q HA -0.122 4.225 4.340 0.011 0.000 0.201 124 Q C 2.176 178.160 176.000 -0.026 0.000 0.972 124 Q CA 1.272 57.067 55.803 -0.013 0.000 0.847 124 Q CB 0.176 28.873 28.738 -0.068 0.000 0.903 124 Q HN 0.190 nan 8.270 nan 0.000 0.433 125 V N 0.282 120.188 119.914 -0.014 0.000 2.379 125 V HA -0.215 3.912 4.120 0.011 0.000 0.245 125 V C 1.855 178.015 176.094 0.111 0.000 1.044 125 V CA 1.448 63.748 62.300 0.001 0.000 1.036 125 V CB -0.569 31.279 31.823 0.042 0.000 0.664 125 V HN 0.333 nan 8.190 nan 0.000 0.453 126 F N 0.640 120.590 119.950 0.000 0.000 2.095 126 F HA -0.254 4.279 4.527 0.011 0.000 0.298 126 F C 2.526 178.323 175.800 -0.004 0.000 1.104 126 F CA 1.554 59.559 58.000 0.010 0.000 1.232 126 F CB -1.000 38.010 39.000 0.017 0.000 0.987 126 F HN 0.239 nan 8.300 nan 0.000 0.475 127 C N 0.636 119.879 119.300 -0.094 0.000 2.432 127 C HA -0.044 4.423 4.460 0.011 0.000 0.277 127 C C 3.094 177.982 174.990 -0.169 0.000 1.249 127 C CA 1.591 60.485 59.018 -0.208 0.000 1.725 127 C CB -1.811 25.874 27.740 -0.091 0.000 2.028 127 C HN 0.586 nan 8.230 nan 0.000 0.477 128 A N 0.585 123.347 122.820 -0.097 0.000 2.024 128 A HA -0.135 4.191 4.320 0.011 0.000 0.220 128 A C 2.352 179.888 177.584 -0.079 0.000 1.164 128 A CA 2.352 54.340 52.037 -0.081 0.000 0.643 128 A CB -1.003 17.956 19.000 -0.069 0.000 0.806 128 A HN 0.957 nan 8.150 nan 0.000 0.451 129 S N -1.209 114.446 115.700 -0.075 0.000 2.447 129 S HA 0.216 4.693 4.470 0.011 0.000 0.233 129 S C 1.379 175.925 174.600 -0.091 0.000 1.006 129 S CA 1.348 59.516 58.200 -0.052 0.000 0.957 129 S CB -0.524 62.683 63.200 0.011 0.000 0.773 129 S HN 2.097 nan 8.310 nan 0.000 0.507 130 A N -0.936 121.787 122.820 -0.162 0.000 2.861 130 A HA -0.177 4.150 4.320 0.011 0.000 0.261 130 A C 0.578 178.073 177.584 -0.148 0.000 1.351 130 A CA 0.660 52.602 52.037 -0.159 0.000 0.904 130 A CB -2.908 16.035 19.000 -0.096 0.000 1.076 130 A HN 0.693 nan 8.150 nan 0.000 0.729 131 C N 1.150 120.349 119.300 -0.168 0.000 2.398 131 C HA 0.708 5.174 4.460 0.011 0.000 0.364 131 C C 1.497 176.436 174.990 -0.086 0.000 1.219 131 C CA 0.090 59.068 59.018 -0.066 0.000 2.312 131 C CB 1.254 29.027 27.740 0.056 0.000 2.428 131 C HN 1.168 nan 8.230 nan 0.000 0.564 132 S N 1.496 117.217 115.700 0.036 0.000 2.669 132 S HA 0.323 4.800 4.470 0.011 0.000 0.270 132 S C 0.806 175.574 174.600 0.279 0.000 1.225 132 S CA -0.554 57.710 58.200 0.107 0.000 0.991 132 S CB 0.407 63.649 63.200 0.071 0.000 0.987 132 S HN 0.640 nan 8.310 nan 0.000 0.552 133 L N 0.663 122.085 121.223 0.331 0.000 2.042 133 L HA -0.090 4.257 4.340 0.011 0.000 0.210 133 L C 1.885 178.831 176.870 0.127 0.000 1.076 133 L CA 2.055 57.036 54.840 0.235 0.000 0.749 133 L CB -1.095 41.028 42.059 0.106 0.000 0.893 133 L HN 0.779 nan 8.230 nan 0.000 0.432 134 D N -0.580 119.878 120.400 0.097 0.000 2.144 134 D HA -0.176 4.471 4.640 0.011 0.000 0.200 134 D C 1.989 178.329 176.300 0.066 0.000 0.978 134 D CA 1.377 55.415 54.000 0.063 0.000 0.833 134 D CB 0.112 40.941 40.800 0.047 0.000 0.961 134 D HN 0.579 nan 8.370 nan 0.000 0.470 135 E N 0.596 120.844 120.200 0.080 0.000 2.072 135 E HA -0.118 4.239 4.350 0.011 0.000 0.191 135 E C 2.299 178.948 176.600 0.082 0.000 0.985 135 E CA 0.238 56.678 56.400 0.067 0.000 0.801 135 E CB -0.036 29.697 29.700 0.056 0.000 0.750 135 E HN 0.201 nan 8.360 nan 0.000 0.452 136 L N 1.163 122.465 121.223 0.132 0.000 1.994 136 L HA -0.187 4.160 4.340 0.011 0.000 0.208 136 L C 2.419 179.340 176.870 0.084 0.000 1.071 136 L CA 1.440 56.364 54.840 0.140 0.000 0.745 136 L CB -0.035 42.169 42.059 0.241 0.000 0.892 136 L HN -0.013 nan 8.230 nan 0.000 0.431 137 R N -0.698 119.840 120.500 0.064 0.000 2.096 137 R HA -0.212 4.134 4.340 0.011 0.000 0.235 137 R C 2.278 178.599 176.300 0.036 0.000 1.127 137 R CA 1.571 57.694 56.100 0.038 0.000 0.968 137 R CB -0.400 29.913 30.300 0.023 0.000 0.861 137 R HN 0.431 nan 8.270 nan 0.000 0.440 138 Q N 1.164 120.987 119.800 0.039 0.000 2.079 138 Q HA -0.120 4.227 4.340 0.011 0.000 0.200 138 Q C 1.936 177.954 176.000 0.029 0.000 0.974 138 Q CA 1.214 57.035 55.803 0.030 0.000 0.840 138 Q CB -0.249 28.506 28.738 0.029 0.000 0.898 138 Q HN 0.223 nan 8.270 nan 0.000 0.430 139 L N 0.761 122.005 121.223 0.036 0.000 2.017 139 L HA -0.101 4.245 4.340 0.011 0.000 0.208 139 L C 2.162 179.050 176.870 0.030 0.000 1.073 139 L CA 2.188 57.046 54.840 0.031 0.000 0.745 139 L CB -0.776 41.305 42.059 0.037 0.000 0.894 139 L HN 0.268 nan 8.230 nan 0.000 0.432 140 K N -0.926 119.498 120.400 0.039 0.000 2.103 140 K HA -0.266 4.060 4.320 0.011 0.000 0.207 140 K C 2.255 178.871 176.600 0.028 0.000 1.048 140 K CA 1.875 58.185 56.287 0.039 0.000 0.930 140 K CB -0.221 32.308 32.500 0.048 0.000 0.716 140 K HN 0.578 nan 8.250 nan 0.000 0.444 141 Q N 0.487 120.302 119.800 0.025 0.000 2.079 141 Q HA -0.185 4.161 4.340 0.011 0.000 0.200 141 Q C 1.610 177.618 176.000 0.013 0.000 0.974 141 Q CA 1.736 57.550 55.803 0.019 0.000 0.840 141 Q CB 0.110 28.859 28.738 0.019 0.000 0.898 141 Q HN 0.427 nan 8.270 nan 0.000 0.430 142 E N 0.145 120.353 120.200 0.012 0.000 2.106 142 E HA -0.167 4.190 4.350 0.011 0.000 0.192 142 E C 2.083 178.683 176.600 0.000 0.000 0.984 142 E CA 0.969 57.374 56.400 0.007 0.000 0.806 142 E CB -0.007 29.698 29.700 0.008 0.000 0.750 142 E HN 0.364 nan 8.360 nan 0.000 0.458 143 L N 0.845 122.069 121.223 0.002 0.000 2.093 143 L HA -0.186 4.161 4.340 0.011 0.000 0.208 143 L C 2.215 179.072 176.870 -0.021 0.000 1.085 143 L CA 1.227 56.063 54.840 -0.007 0.000 0.755 143 L CB -0.234 41.826 42.059 0.001 0.000 0.904 143 L HN 0.111 nan 8.230 nan 0.000 0.435 144 E N -0.215 119.977 120.200 -0.012 0.000 2.150 144 E HA -0.227 4.130 4.350 0.011 0.000 0.193 144 E C 2.101 178.686 176.600 -0.026 0.000 0.985 144 E CA 0.723 57.109 56.400 -0.023 0.000 0.814 144 E CB 0.020 29.723 29.700 0.005 0.000 0.752 144 E HN 0.296 nan 8.360 nan 0.000 0.466 145 K N 0.956 121.349 120.400 -0.012 0.000 2.057 145 K HA -0.168 4.159 4.320 0.011 0.000 0.206 145 K C 2.231 178.820 176.600 -0.020 0.000 1.050 145 K CA 0.791 57.072 56.287 -0.010 0.000 0.935 145 K CB -0.064 32.435 32.500 -0.002 0.000 0.715 145 K HN 0.067 nan 8.250 nan 0.000 0.439 146 L N 1.798 123.008 121.223 -0.023 0.000 2.046 146 L HA -0.139 4.208 4.340 0.011 0.000 0.208 146 L C 2.536 179.378 176.870 -0.046 0.000 1.077 146 L CA 1.597 56.422 54.840 -0.026 0.000 0.747 146 L CB -0.551 41.496 42.059 -0.021 0.000 0.896 146 L HN 0.132 nan 8.230 nan 0.000 0.432 147 R N -1.021 119.435 120.500 -0.073 0.000 2.091 147 R HA -0.156 4.191 4.340 0.011 0.000 0.238 147 R C 2.155 178.384 176.300 -0.119 0.000 1.136 147 R CA 1.822 57.843 56.100 -0.130 0.000 0.959 147 R CB -0.270 29.900 30.300 -0.217 0.000 0.856 147 R HN 0.450 nan 8.270 nan 0.000 0.437 148 S N -0.018 115.634 115.700 -0.080 0.000 2.402 148 S HA -0.054 4.422 4.470 0.011 0.000 0.229 148 S C 1.903 176.488 174.600 -0.024 0.000 1.021 148 S CA 1.328 59.502 58.200 -0.042 0.000 0.974 148 S CB 0.058 63.249 63.200 -0.015 0.000 0.800 148 S HN 0.360 nan 8.310 nan 0.000 0.484 149 S N 1.637 117.323 115.700 -0.023 0.000 2.371 149 S HA 0.132 4.609 4.470 0.011 0.000 0.224 149 S C 1.780 176.371 174.600 -0.014 0.000 1.029 149 S CA 0.720 58.912 58.200 -0.013 0.000 0.978 149 S CB -0.289 62.905 63.200 -0.010 0.000 0.833 149 S HN 0.361 nan 8.310 nan 0.000 0.466 150 L N 0.890 122.099 121.223 -0.024 0.000 2.072 150 L HA 0.094 4.441 4.340 0.011 0.000 0.205 150 L C 1.635 178.495 176.870 -0.017 0.000 1.079 150 L CA 0.559 55.387 54.840 -0.020 0.000 0.752 150 L CB -0.986 41.057 42.059 -0.027 0.000 0.906 150 L HN 0.290 nan 8.230 nan 0.000 0.436 151 G N -0.654 108.129 108.800 -0.028 0.000 2.537 151 G HA2 0.496 4.463 3.960 0.011 0.000 0.273 151 G HA3 0.496 4.463 3.960 0.011 0.000 0.273 151 G C -0.210 174.695 174.900 0.009 0.000 1.189 151 G CA 0.056 45.150 45.100 -0.011 0.000 0.881 151 G HN 0.277 nan 8.290 nan 0.000 0.535 152 A N 0.000 122.835 122.820 0.025 0.000 2.254 152 A HA 0.000 4.327 4.320 0.011 0.000 0.244 152 A CA 0.000 52.054 52.037 0.028 0.000 0.836 152 A CB 0.000 19.016 19.000 0.027 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486