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 2fjc_1_K DATA FIRST_RESID 27 DATA SEQUENCE PDARAIAAIC EQLRQHVADL GVLYIKLHNY HWHIYGIEFK QVHELLEEYY DATA SEQUENCE VSVTEAFDTI AERLLQLGAQ APASMAEYLA LSGIAEETEK EITIVSALAR DATA SEQUENCE VKRDFEYLST RFSQTQVLAA ESGDAVTDGI ITDILRTLGK AIWMLGATLK DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.300 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 27 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 28 D N 0.250 120.650 120.400 -0.000 0.000 4.134 28 D HA -0.338 4.302 4.640 0.000 0.000 0.141 28 D C 1.349 177.649 176.300 -0.001 0.000 0.779 28 D CA 2.354 56.354 54.000 -0.001 0.000 1.126 28 D CB -1.164 39.636 40.800 -0.001 0.000 0.523 28 D HN 0.074 nan 8.370 nan 0.000 0.513 29 A N 0.652 123.471 122.820 -0.001 0.000 2.019 29 A HA -0.168 4.152 4.320 0.000 0.000 0.219 29 A C 2.072 179.655 177.584 -0.002 0.000 1.164 29 A CA 2.344 54.380 52.037 -0.002 0.000 0.644 29 A CB -0.260 18.739 19.000 -0.002 0.000 0.805 29 A HN 0.428 nan 8.150 nan 0.000 0.449 30 R N -0.264 120.235 120.500 -0.002 0.000 2.075 30 R HA 0.124 4.464 4.340 0.000 0.000 0.226 30 R C 2.340 178.639 176.300 -0.002 0.000 1.114 30 R CA 1.342 57.441 56.100 -0.002 0.000 0.972 30 R CB -1.474 28.825 30.300 -0.002 0.000 0.869 30 R HN 0.473 nan 8.270 nan 0.000 0.437 31 A N 1.512 124.332 122.820 -0.001 0.000 1.898 31 A HA -0.052 4.268 4.320 0.000 0.000 0.216 31 A C 2.330 179.914 177.584 0.001 0.000 1.181 31 A CA 1.052 53.089 52.037 0.000 0.000 0.620 31 A CB -0.514 18.487 19.000 0.002 0.000 0.819 31 A HN 0.172 nan 8.150 nan 0.000 0.442 32 I N -0.204 120.366 120.570 0.000 0.000 2.286 32 I HA -0.286 3.884 4.170 0.000 0.000 0.248 32 I C 2.928 179.044 176.117 -0.002 0.000 1.115 32 I CA 1.044 62.344 61.300 0.000 0.000 1.392 32 I CB -0.313 37.686 38.000 -0.001 0.000 1.065 32 I HN 0.367 nan 8.210 nan 0.000 0.418 33 A N 0.704 123.522 122.820 -0.004 0.000 1.898 33 A HA -0.105 4.215 4.320 0.000 0.000 0.216 33 A C 2.548 180.126 177.584 -0.010 0.000 1.181 33 A CA 1.692 53.725 52.037 -0.007 0.000 0.620 33 A CB -0.722 18.275 19.000 -0.006 0.000 0.819 33 A HN 0.419 nan 8.150 nan 0.000 0.442 34 A N -0.037 122.778 122.820 -0.009 0.000 1.898 34 A HA -0.054 4.266 4.320 0.000 0.000 0.216 34 A C 2.114 179.687 177.584 -0.017 0.000 1.181 34 A CA 1.469 53.499 52.037 -0.013 0.000 0.620 34 A CB -0.574 18.421 19.000 -0.008 0.000 0.819 34 A HN 0.486 nan 8.150 nan 0.000 0.442 35 I N -0.674 119.892 120.570 -0.006 0.000 2.226 35 I HA -0.313 3.857 4.170 0.000 0.000 0.245 35 I C 2.459 178.569 176.117 -0.011 0.000 1.100 35 I CA 1.066 62.367 61.300 0.001 0.000 1.374 35 I CB -0.435 37.574 38.000 0.015 0.000 1.057 35 I HN 0.371 nan 8.210 nan 0.000 0.413 36 C N 0.383 119.676 119.300 -0.012 0.000 2.425 36 C HA -0.152 4.308 4.460 0.000 0.000 0.277 36 C C 2.772 177.740 174.990 -0.036 0.000 1.280 36 C CA 0.873 59.882 59.018 -0.016 0.000 1.744 36 C CB -0.863 26.871 27.740 -0.010 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.558 120.732 120.200 -0.043 0.000 2.110 37 E HA -0.152 4.198 4.350 0.000 0.000 0.193 37 E C 2.354 178.884 176.600 -0.117 0.000 0.988 37 E CA 1.341 57.707 56.400 -0.057 0.000 0.804 37 E CB -0.281 29.393 29.700 -0.043 0.000 0.745 37 E HN 0.518 nan 8.360 nan 0.000 0.458 38 Q N -0.427 119.281 119.800 -0.152 0.000 2.046 38 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 38 Q C 2.159 177.824 176.000 -0.559 0.000 0.975 38 Q CA 0.844 56.445 55.803 -0.337 0.000 0.836 38 Q CB -0.377 28.234 28.738 -0.211 0.000 0.896 38 Q HN 0.273 nan 8.270 nan 0.000 0.428 39 L N 0.786 121.876 121.223 -0.221 0.000 2.042 39 L HA -0.188 4.152 4.340 0.000 0.000 0.210 39 L C 2.433 179.270 176.870 -0.055 0.000 1.076 39 L CA 1.672 56.485 54.840 -0.045 0.000 0.749 39 L CB -0.698 41.387 42.059 0.042 0.000 0.893 39 L HN 0.151 nan 8.230 nan 0.000 0.432 40 R N -1.193 119.267 120.500 -0.066 0.000 2.105 40 R HA -0.215 4.125 4.340 0.000 0.000 0.239 40 R C 2.242 178.537 176.300 -0.008 0.000 1.135 40 R CA 1.484 57.576 56.100 -0.013 0.000 0.967 40 R CB -0.318 29.980 30.300 -0.003 0.000 0.861 40 R HN 0.495 nan 8.270 nan 0.000 0.442 41 Q N -0.296 119.443 119.800 -0.102 0.000 2.119 41 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 41 Q C 1.710 177.701 176.000 -0.015 0.000 0.972 41 Q CA 1.240 56.998 55.803 -0.075 0.000 0.847 41 Q CB 0.132 28.780 28.738 -0.150 0.000 0.903 41 Q HN 0.480 nan 8.270 nan 0.000 0.433 42 H N -0.510 118.549 119.070 -0.019 0.000 2.352 42 H HA -0.112 4.444 4.556 0.000 0.000 0.299 42 H C 2.253 177.618 175.328 0.061 0.000 1.097 42 H CA 1.545 57.578 56.048 -0.024 0.000 1.311 42 H CB -0.551 29.268 29.762 0.096 0.000 1.377 42 H HN 0.122 nan 8.280 nan 0.000 0.504 43 V N 1.218 121.227 119.914 0.158 0.000 2.287 43 V HA -0.267 3.853 4.120 0.000 0.000 0.248 43 V C 2.793 178.867 176.094 -0.034 0.000 1.053 43 V CA 1.695 64.023 62.300 0.048 0.000 1.027 43 V CB -1.119 30.665 31.823 -0.064 0.000 0.646 43 V HN 0.506 nan 8.190 nan 0.000 0.447 44 A N -0.138 122.663 122.820 -0.031 0.000 1.877 44 A HA -0.257 4.063 4.320 0.000 0.000 0.216 44 A C 2.022 179.566 177.584 -0.066 0.000 1.186 44 A CA 2.094 54.070 52.037 -0.102 0.000 0.620 44 A CB -0.651 18.449 19.000 0.166 0.000 0.822 44 A HN 0.547 nan 8.150 nan 0.000 0.443 45 D N -0.298 120.136 120.400 0.056 0.000 2.117 45 D HA -0.100 4.540 4.640 0.000 0.000 0.198 45 D C 1.828 178.187 176.300 0.098 0.000 0.982 45 D CA 0.822 54.881 54.000 0.099 0.000 0.828 45 D CB -0.308 40.602 40.800 0.184 0.000 0.967 45 D HN 0.220 nan 8.370 nan 0.000 0.464 46 L N 0.970 122.280 121.223 0.145 0.000 2.046 46 L HA -0.041 4.299 4.340 0.000 0.000 0.208 46 L C 2.528 179.410 176.870 0.021 0.000 1.077 46 L CA 1.593 56.544 54.840 0.185 0.000 0.747 46 L CB -1.515 40.748 42.059 0.340 0.000 0.896 46 L HN 0.056 nan 8.230 nan 0.000 0.432 47 G N -1.206 107.512 108.800 -0.136 0.000 2.446 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 47 G C 1.723 176.539 174.900 -0.140 0.000 1.168 47 G CA 1.078 45.920 45.100 -0.431 0.000 0.771 47 G HN 0.282 nan 8.290 nan 0.000 0.551 48 V N 0.707 120.584 119.914 -0.062 0.000 2.343 48 V HA -0.089 4.031 4.120 0.000 0.000 0.247 48 V C 2.745 178.850 176.094 0.019 0.000 1.051 48 V CA 1.356 63.663 62.300 0.012 0.000 1.036 48 V CB -0.363 31.477 31.823 0.027 0.000 0.654 48 V HN 0.346 nan 8.190 nan 0.000 0.451 49 L N -1.221 120.034 121.223 0.053 0.000 2.083 49 L HA -0.221 4.120 4.340 0.000 0.000 0.209 49 L C 2.474 179.397 176.870 0.088 0.000 1.083 49 L CA 2.028 56.920 54.840 0.086 0.000 0.752 49 L CB -0.432 41.730 42.059 0.173 0.000 0.899 49 L HN 0.470 nan 8.230 nan 0.000 0.433 50 Y N 0.708 120.981 120.300 -0.045 0.000 2.114 50 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 50 Y C 2.326 178.200 175.900 -0.044 0.000 1.165 50 Y CA 2.041 60.107 58.100 -0.057 0.000 1.148 50 Y CB -0.229 38.103 38.460 -0.213 0.000 0.972 50 Y HN 0.100 nan 8.280 nan 0.000 0.504 51 I N -0.270 120.241 120.570 -0.097 0.000 2.500 51 I HA -0.221 3.949 4.170 0.000 0.000 0.252 51 I C 2.477 178.452 176.117 -0.238 0.000 1.142 51 I CA 1.134 62.299 61.300 -0.225 0.000 1.451 51 I CB -0.355 37.588 38.000 -0.095 0.000 1.093 51 I HN 0.137 nan 8.210 nan 0.000 0.430 52 K N 1.332 121.621 120.400 -0.185 0.000 2.057 52 K HA -0.156 4.164 4.320 0.000 0.000 0.207 52 K C 2.124 178.460 176.600 -0.439 0.000 1.049 52 K CA 1.343 57.451 56.287 -0.298 0.000 0.931 52 K CB -0.029 32.361 32.500 -0.183 0.000 0.714 52 K HN 0.243 nan 8.250 nan 0.000 0.440 53 L N -0.265 120.821 121.223 -0.229 0.000 2.131 53 L HA -0.187 4.153 4.340 0.000 0.000 0.210 53 L C 2.130 178.813 176.870 -0.312 0.000 1.092 53 L CA 1.231 55.995 54.840 -0.127 0.000 0.759 53 L CB -0.429 41.653 42.059 0.037 0.000 0.903 53 L HN 0.293 nan 8.230 nan 0.000 0.435 54 H N -0.934 117.745 119.070 -0.651 0.000 2.389 54 H HA -0.139 4.417 4.556 0.000 0.000 0.299 54 H C 2.232 176.892 175.328 -1.113 0.000 1.081 54 H CA 1.447 56.812 56.048 -1.140 0.000 1.345 54 H CB -0.067 28.725 29.762 -1.615 0.000 1.393 54 H HN 0.233 nan 8.280 nan 0.000 0.520 55 N N 0.249 118.614 118.700 -0.559 0.000 2.036 55 N HA -0.214 4.526 4.740 0.000 0.000 0.195 55 N C 1.425 176.899 175.510 -0.060 0.000 1.037 55 N CA 1.663 54.597 53.050 -0.192 0.000 0.855 55 N CB -0.347 38.001 38.487 -0.231 0.000 1.033 55 N HN 0.297 nan 8.380 nan 0.000 0.423 56 Y N 0.461 120.768 120.300 0.012 0.000 2.181 56 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 56 Y C 2.608 178.537 175.900 0.048 0.000 1.146 56 Y CA 1.314 59.449 58.100 0.058 0.000 1.164 56 Y CB -1.445 37.021 38.460 0.010 0.000 0.982 56 Y HN 0.380 nan 8.280 nan 0.000 0.515 57 H N -0.930 118.101 119.070 -0.064 0.000 2.357 57 H HA -0.237 4.319 4.556 0.000 0.000 0.296 57 H C 1.565 176.984 175.328 0.152 0.000 1.108 57 H CA 2.520 58.477 56.048 -0.153 0.000 1.273 57 H CB -0.317 29.168 29.762 -0.462 0.000 1.367 57 H HN 0.233 nan 8.280 nan 0.000 0.498 58 W N -0.566 120.764 121.300 0.049 0.000 2.539 58 W HA 0.069 4.729 4.660 0.000 0.000 0.281 58 W C 1.583 178.020 176.519 -0.137 0.000 1.220 58 W CA 0.985 58.252 57.345 -0.130 0.000 1.332 58 W CB -0.781 28.413 29.460 -0.444 0.000 1.095 58 W HN 0.492 nan 8.180 nan 0.000 0.571 59 H N -0.448 118.904 119.070 0.470 0.000 2.586 59 H HA 0.158 4.714 4.556 0.000 0.000 0.273 59 H C 1.059 176.622 175.328 0.391 0.000 0.997 59 H CA -0.224 56.048 56.048 0.374 0.000 1.177 59 H CB 0.113 30.062 29.762 0.313 0.000 1.471 59 H HN -0.089 nan 8.280 nan 0.000 0.538 60 I N -0.691 120.167 120.570 0.480 0.000 3.004 60 I HA 0.211 4.381 4.170 0.000 0.000 0.287 60 I C -0.412 176.005 176.117 0.500 0.000 1.144 60 I CA -0.827 60.706 61.300 0.389 0.000 1.353 60 I CB 0.401 38.552 38.000 0.252 0.000 1.417 60 I HN 0.004 nan 8.210 nan 0.000 0.602 61 Y N 0.938 121.380 120.300 0.235 0.000 2.609 61 Y HA 0.891 5.441 4.550 0.000 0.000 0.336 61 Y C -0.444 175.531 175.900 0.125 0.000 1.129 61 Y CA -0.703 57.476 58.100 0.132 0.000 1.040 61 Y CB 1.164 39.638 38.460 0.024 0.000 1.310 61 Y HN 1.159 nan 8.280 nan 0.000 0.460 62 G N 1.550 110.456 108.800 0.175 0.000 2.326 62 G HA2 0.065 4.025 3.960 0.000 0.000 0.413 62 G HA3 0.065 4.025 3.960 0.000 0.000 0.413 62 G C -0.625 174.340 174.900 0.108 0.000 1.444 62 G CA -0.446 44.694 45.100 0.067 0.000 1.002 62 G HN 0.869 nan 8.290 nan 0.000 0.649 63 I N 0.333 120.942 120.570 0.065 0.000 2.315 63 I HA -0.088 4.082 4.170 0.000 0.000 0.251 63 I C 2.088 178.247 176.117 0.069 0.000 1.125 63 I CA 1.875 63.212 61.300 0.060 0.000 1.392 63 I CB -0.479 37.540 38.000 0.031 0.000 1.065 63 I HN 0.686 nan 8.210 nan 0.000 0.424 64 E N -0.560 119.671 120.200 0.052 0.000 2.476 64 E HA -0.083 4.267 4.350 0.000 0.000 0.191 64 E C 1.472 178.098 176.600 0.044 0.000 1.064 64 E CA -0.171 56.244 56.400 0.025 0.000 0.866 64 E CB -0.517 29.171 29.700 -0.021 0.000 0.952 64 E HN 0.324 nan 8.360 nan 0.000 0.492 65 F N 2.387 122.323 119.950 -0.023 0.000 2.037 65 F HA -0.417 4.111 4.527 0.000 0.000 0.296 65 F C 2.140 177.941 175.800 0.001 0.000 1.132 65 F CA 2.258 60.250 58.000 -0.013 0.000 1.211 65 F CB -0.145 38.844 39.000 -0.018 0.000 0.951 65 F HN -0.048 nan 8.300 nan 0.000 0.503 66 K N -0.544 119.815 120.400 -0.069 0.000 2.059 66 K HA -0.316 4.004 4.320 0.000 0.000 0.212 66 K C 2.054 178.558 176.600 -0.160 0.000 1.050 66 K CA 2.191 58.390 56.287 -0.147 0.000 0.927 66 K CB -0.249 32.267 32.500 0.026 0.000 0.714 66 K HN 0.359 nan 8.250 nan 0.000 0.447 67 Q N 0.020 119.752 119.800 -0.113 0.000 2.050 67 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 67 Q C 2.086 177.984 176.000 -0.171 0.000 0.980 67 Q CA 1.562 57.294 55.803 -0.118 0.000 0.840 67 Q CB -0.180 28.505 28.738 -0.088 0.000 0.898 67 Q HN 0.156 nan 8.270 nan 0.000 0.424 68 V N -0.121 119.680 119.914 -0.188 0.000 2.453 68 V HA -0.237 3.883 4.120 0.000 0.000 0.247 68 V C 2.083 178.032 176.094 -0.241 0.000 1.048 68 V CA 1.901 64.080 62.300 -0.203 0.000 1.049 68 V CB -0.639 31.091 31.823 -0.154 0.000 0.672 68 V HN 0.436 nan 8.190 nan 0.000 0.457 69 H N 0.997 119.773 119.070 -0.489 0.000 2.319 69 H HA -0.193 4.363 4.556 0.000 0.000 0.299 69 H C 2.273 177.467 175.328 -0.224 0.000 1.092 69 H CA 2.414 58.135 56.048 -0.546 0.000 1.302 69 H CB 0.030 29.170 29.762 -1.036 0.000 1.373 69 H HN 0.523 nan 8.280 nan 0.000 0.497 70 E N -0.573 119.499 120.200 -0.213 0.000 2.107 70 E HA -0.108 4.242 4.350 0.000 0.000 0.191 70 E C 2.182 178.585 176.600 -0.327 0.000 0.982 70 E CA 0.853 57.118 56.400 -0.224 0.000 0.809 70 E CB -0.079 29.539 29.700 -0.137 0.000 0.756 70 E HN 0.358 nan 8.360 nan 0.000 0.459 71 L N 0.856 121.871 121.223 -0.348 0.000 2.046 71 L HA -0.179 4.161 4.340 0.000 0.000 0.208 71 L C 1.948 178.393 176.870 -0.708 0.000 1.077 71 L CA 1.445 55.971 54.840 -0.523 0.000 0.747 71 L CB -0.331 41.436 42.059 -0.486 0.000 0.896 71 L HN 0.107 nan 8.230 nan 0.000 0.432 72 L N 0.006 120.947 121.223 -0.470 0.000 2.079 72 L HA -0.220 4.120 4.340 0.000 0.000 0.210 72 L C 2.615 179.128 176.870 -0.595 0.000 1.081 72 L CA 1.974 56.619 54.840 -0.324 0.000 0.752 72 L CB -1.379 40.620 42.059 -0.099 0.000 0.896 72 L HN 0.569 nan 8.230 nan 0.000 0.433 73 E N -0.309 119.378 120.200 -0.856 0.000 2.072 73 E HA -0.218 4.132 4.350 0.000 0.000 0.191 73 E C 1.959 177.935 176.600 -1.040 0.000 0.985 73 E CA 1.139 56.603 56.400 -1.560 0.000 0.801 73 E CB 0.043 29.135 29.700 -1.014 0.000 0.750 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 E N -0.560 119.293 120.200 -0.578 0.000 2.085 74 E HA -0.220 4.131 4.350 0.000 0.000 0.194 74 E C 1.976 178.500 176.600 -0.127 0.000 0.994 74 E CA 1.317 57.526 56.400 -0.318 0.000 0.801 74 E CB -0.161 29.369 29.700 -0.283 0.000 0.743 74 E HN 0.382 nan 8.360 nan 0.000 0.453 75 Y N -0.126 120.062 120.300 -0.187 0.000 2.114 75 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 75 Y C 2.380 178.314 175.900 0.058 0.000 1.143 75 Y CA 1.222 59.327 58.100 0.010 0.000 1.135 75 Y CB -1.298 37.247 38.460 0.142 0.000 0.980 75 Y HN 0.301 nan 8.280 nan 0.000 0.499 76 Y N -1.745 118.610 120.300 0.093 0.000 2.421 76 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 76 Y C 2.116 178.131 175.900 0.192 0.000 1.136 76 Y CA 0.162 58.297 58.100 0.059 0.000 1.255 76 Y CB -1.583 36.667 38.460 -0.350 0.000 0.991 76 Y HN -0.117 nan 8.280 nan 0.000 0.552 77 V N 0.004 120.054 119.914 0.226 0.000 2.358 77 V HA -0.247 3.873 4.120 0.000 0.000 0.246 77 V C 2.738 178.937 176.094 0.174 0.000 1.047 77 V CA 2.079 64.515 62.300 0.227 0.000 1.035 77 V CB -0.809 31.036 31.823 0.037 0.000 0.658 77 V HN 0.593 nan 8.190 nan 0.000 0.452 78 S N -0.541 115.237 115.700 0.130 0.000 2.368 78 S HA -0.156 4.314 4.470 0.000 0.000 0.225 78 S C 1.994 176.660 174.600 0.111 0.000 1.030 78 S CA 1.784 60.040 58.200 0.094 0.000 0.999 78 S CB -0.137 63.109 63.200 0.076 0.000 0.844 78 S HN 0.306 nan 8.310 nan 0.000 0.459 79 V N 0.853 120.878 119.914 0.186 0.000 2.343 79 V HA -0.114 4.006 4.120 0.000 0.000 0.247 79 V C 2.729 178.939 176.094 0.193 0.000 1.051 79 V CA 2.271 64.693 62.300 0.203 0.000 1.036 79 V CB -1.095 30.906 31.823 0.296 0.000 0.654 79 V HN 0.581 nan 8.190 nan 0.000 0.451 80 T N -1.204 113.463 114.554 0.188 0.000 2.962 80 T HA -0.170 4.181 4.350 0.000 0.000 0.270 80 T C 1.836 176.621 174.700 0.140 0.000 1.088 80 T CA 1.570 63.682 62.100 0.020 0.000 1.127 80 T CB -0.077 68.676 68.868 -0.192 0.000 0.883 80 T HN 0.658 nan 8.240 nan 0.000 0.493 81 E N 0.087 120.360 120.200 0.122 0.000 2.046 81 E HA -0.047 4.303 4.350 0.000 0.000 0.190 81 E C 2.353 178.999 176.600 0.077 0.000 0.982 81 E CA 0.938 57.389 56.400 0.086 0.000 0.800 81 E CB -0.232 29.501 29.700 0.055 0.000 0.756 81 E HN 0.515 nan 8.360 nan 0.000 0.449 82 A N 0.709 123.572 122.820 0.072 0.000 1.933 82 A HA -0.170 4.150 4.320 0.000 0.000 0.218 82 A C 1.980 179.632 177.584 0.112 0.000 1.175 82 A CA 1.206 53.264 52.037 0.034 0.000 0.628 82 A CB -0.893 18.099 19.000 -0.013 0.000 0.814 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 F N 1.172 121.123 119.950 0.002 0.000 2.065 83 F HA -0.245 4.282 4.527 0.000 0.000 0.298 83 F C 1.820 177.614 175.800 -0.009 0.000 1.112 83 F CA 2.401 60.396 58.000 -0.008 0.000 1.212 83 F CB -0.422 38.537 39.000 -0.069 0.000 0.975 83 F HN 0.343 nan 8.300 nan 0.000 0.476 84 D N -0.789 119.653 120.400 0.070 0.000 2.123 84 D HA -0.150 4.490 4.640 0.000 0.000 0.200 84 D C 2.396 178.653 176.300 -0.072 0.000 0.976 84 D CA 1.983 55.948 54.000 -0.058 0.000 0.831 84 D CB -0.277 40.556 40.800 0.055 0.000 0.974 84 D HN 0.444 nan 8.370 nan 0.000 0.469 85 T N -1.507 113.029 114.554 -0.029 0.000 2.821 85 T HA -0.090 4.261 4.350 0.000 0.000 0.267 85 T C 2.219 176.893 174.700 -0.043 0.000 1.046 85 T CA 0.781 62.859 62.100 -0.036 0.000 1.139 85 T CB -0.535 68.314 68.868 -0.033 0.000 0.871 85 T HN 0.172 nan 8.240 nan 0.000 0.454 86 I N 1.590 122.136 120.570 -0.039 0.000 2.286 86 I HA -0.017 4.153 4.170 0.000 0.000 0.245 86 I C 3.207 179.297 176.117 -0.045 0.000 1.104 86 I CA 1.013 62.309 61.300 -0.006 0.000 1.397 86 I CB -0.563 37.482 38.000 0.075 0.000 1.072 86 I HN 0.363 nan 8.210 nan 0.000 0.417 87 A N 0.630 123.367 122.820 -0.138 0.000 1.933 87 A HA -0.214 4.106 4.320 0.000 0.000 0.218 87 A C 2.154 179.680 177.584 -0.096 0.000 1.175 87 A CA 1.605 53.541 52.037 -0.168 0.000 0.628 87 A CB -0.527 18.271 19.000 -0.336 0.000 0.814 87 A HN 0.464 nan 8.150 nan 0.000 0.444 88 E N -0.996 119.154 120.200 -0.082 0.000 2.208 88 E HA -0.170 4.180 4.350 0.000 0.000 0.193 88 E C 2.180 178.761 176.600 -0.032 0.000 0.988 88 E CA 0.939 57.309 56.400 -0.050 0.000 0.828 88 E CB -0.112 29.564 29.700 -0.041 0.000 0.763 88 E HN 0.451 nan 8.360 nan 0.000 0.478 89 R N 1.391 121.875 120.500 -0.027 0.000 2.092 89 R HA -0.103 4.237 4.340 0.000 0.000 0.231 89 R C 2.086 178.381 176.300 -0.009 0.000 1.119 89 R CA 0.768 56.860 56.100 -0.013 0.000 0.970 89 R CB -0.686 29.612 30.300 -0.002 0.000 0.864 89 R HN 0.154 nan 8.270 nan 0.000 0.440 90 L N 0.299 121.516 121.223 -0.011 0.000 2.046 90 L HA -0.056 4.284 4.340 0.000 0.000 0.208 90 L C 1.953 178.815 176.870 -0.013 0.000 1.077 90 L CA 1.717 56.551 54.840 -0.009 0.000 0.747 90 L CB -0.549 41.501 42.059 -0.015 0.000 0.896 90 L HN 0.281 nan 8.230 nan 0.000 0.432 91 L N -1.237 119.974 121.223 -0.020 0.000 2.046 91 L HA -0.249 4.091 4.340 0.000 0.000 0.208 91 L C 2.576 179.439 176.870 -0.012 0.000 1.077 91 L CA 1.349 56.179 54.840 -0.017 0.000 0.747 91 L CB -0.611 41.435 42.059 -0.021 0.000 0.896 91 L HN 0.370 nan 8.230 nan 0.000 0.432 92 Q N -0.048 119.745 119.800 -0.012 0.000 2.170 92 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 92 Q C 2.072 178.068 176.000 -0.006 0.000 0.976 92 Q CA 1.100 56.898 55.803 -0.009 0.000 0.858 92 Q CB -0.114 28.619 28.738 -0.009 0.000 0.907 92 Q HN 0.524 nan 8.270 nan 0.000 0.433 93 L N -0.424 120.796 121.223 -0.005 0.000 2.650 93 L HA 0.057 4.398 4.340 0.000 0.000 0.235 93 L C 1.075 177.942 176.870 -0.004 0.000 1.149 93 L CA 0.485 55.323 54.840 -0.003 0.000 0.887 93 L CB -0.272 41.786 42.059 -0.001 0.000 1.021 93 L HN 0.486 nan 8.230 nan 0.000 0.441 94 G N -0.531 108.265 108.800 -0.005 0.000 2.175 94 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 94 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 94 G C 0.319 175.216 174.900 -0.006 0.000 0.982 94 G CA 0.051 45.148 45.100 -0.005 0.000 0.641 94 G HN 0.514 nan 8.290 nan 0.000 0.527 95 A N -0.534 122.282 122.820 -0.006 0.000 2.248 95 A HA 0.847 5.167 4.320 0.000 0.000 0.316 95 A C 0.235 177.814 177.584 -0.008 0.000 1.101 95 A CA -0.276 51.757 52.037 -0.006 0.000 0.875 95 A CB 0.709 19.705 19.000 -0.006 0.000 1.207 95 A HN 0.415 nan 8.150 nan 0.000 0.504 96 Q N -0.309 119.487 119.800 -0.007 0.000 2.309 96 Q HA 0.579 4.919 4.340 0.000 0.000 0.264 96 Q C -0.472 175.525 176.000 -0.005 0.000 1.008 96 Q CA -0.753 55.046 55.803 -0.008 0.000 0.853 96 Q CB 2.094 30.828 28.738 -0.007 0.000 1.314 96 Q HN 0.827 nan 8.270 nan 0.000 0.448 97 A N 3.216 126.030 122.820 -0.009 0.000 2.327 97 A HA 0.522 4.842 4.320 0.000 0.000 0.283 97 A C -2.113 175.488 177.584 0.028 0.000 1.127 97 A CA -1.345 50.691 52.037 -0.001 0.000 0.810 97 A CB -0.084 18.893 19.000 -0.039 0.000 1.066 97 A HN 0.458 nan 8.150 nan 0.000 0.492 98 P HA 0.289 nan 4.420 nan 0.000 0.267 98 P C -0.452 176.897 177.300 0.082 0.000 1.205 98 P CA 0.275 63.429 63.100 0.091 0.000 0.765 98 P CB 1.177 33.010 31.700 0.221 0.000 0.828 99 A N 2.293 125.050 122.820 -0.106 0.000 3.308 99 A HA 0.525 4.845 4.320 0.000 0.000 0.275 99 A C -0.023 177.412 177.584 -0.249 0.000 0.950 99 A CA -0.253 51.722 52.037 -0.103 0.000 0.987 99 A CB -0.148 18.852 19.000 -0.000 0.000 1.146 99 A HN 0.605 nan 8.150 nan 0.000 0.488 100 S N -1.181 114.150 115.700 -0.615 0.000 2.565 100 S HA 0.479 4.949 4.470 0.000 0.000 0.274 100 S C 0.561 174.787 174.600 -0.623 0.000 1.144 100 S CA -0.563 57.383 58.200 -0.422 0.000 0.849 100 S CB 0.607 63.667 63.200 -0.233 0.000 1.103 100 S HN 0.172 nan 8.310 nan 0.000 0.455 101 M N 1.588 121.045 119.600 -0.239 0.000 2.229 101 M HA -0.027 4.453 4.480 0.000 0.000 0.264 101 M C 2.466 178.739 176.300 -0.045 0.000 1.063 101 M CA 1.914 57.183 55.300 -0.052 0.000 1.114 101 M CB -0.789 31.837 32.600 0.044 0.000 1.387 101 M HN 0.938 nan 8.290 nan 0.000 0.420 102 A N 0.752 123.524 122.820 -0.081 0.000 1.883 102 A HA -0.196 4.124 4.320 0.000 0.000 0.217 102 A C 1.930 179.491 177.584 -0.039 0.000 1.186 102 A CA 1.865 53.877 52.037 -0.042 0.000 0.624 102 A CB -0.668 18.305 19.000 -0.045 0.000 0.822 102 A HN 0.546 nan 8.150 nan 0.000 0.444 103 E N -1.278 118.854 120.200 -0.115 0.000 2.072 103 E HA -0.183 4.167 4.350 0.000 0.000 0.191 103 E C 1.900 178.546 176.600 0.077 0.000 0.985 103 E CA 1.342 57.705 56.400 -0.062 0.000 0.801 103 E CB -0.339 29.282 29.700 -0.132 0.000 0.750 103 E HN 0.747 nan 8.360 nan 0.000 0.452 104 Y N 0.852 121.188 120.300 0.059 0.000 2.181 104 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 104 Y C 2.194 178.126 175.900 0.053 0.000 1.146 104 Y CA 0.646 58.789 58.100 0.073 0.000 1.164 104 Y CB -0.776 37.741 38.460 0.096 0.000 0.982 104 Y HN 0.028 nan 8.280 nan 0.000 0.515 105 L N -0.918 120.422 121.223 0.195 0.000 2.191 105 L HA -0.182 4.158 4.340 0.000 0.000 0.212 105 L C 2.495 179.415 176.870 0.083 0.000 1.103 105 L CA 1.032 55.940 54.840 0.113 0.000 0.769 105 L CB -0.653 41.452 42.059 0.075 0.000 0.908 105 L HN 0.192 nan 8.230 nan 0.000 0.438 106 A N -0.417 122.450 122.820 0.080 0.000 1.970 106 A HA 0.006 4.326 4.320 0.000 0.000 0.216 106 A C 2.110 179.734 177.584 0.066 0.000 1.170 106 A CA 0.908 52.979 52.037 0.057 0.000 0.645 106 A CB -0.178 18.846 19.000 0.040 0.000 0.816 106 A HN 0.376 nan 8.150 nan 0.000 0.447 107 L N -1.163 120.119 121.223 0.098 0.000 2.408 107 L HA 0.127 4.467 4.340 0.000 0.000 0.215 107 L C 1.361 178.286 176.870 0.091 0.000 1.081 107 L CA 0.110 55.005 54.840 0.092 0.000 0.840 107 L CB -0.056 42.072 42.059 0.115 0.000 1.002 107 L HN 0.281 nan 8.230 nan 0.000 0.468 108 S N 0.322 116.085 115.700 0.105 0.000 2.549 108 S HA 0.188 4.658 4.470 0.000 0.000 0.286 108 S C 1.117 175.746 174.600 0.049 0.000 1.314 108 S CA 0.067 58.318 58.200 0.085 0.000 1.062 108 S CB 1.247 64.494 63.200 0.078 0.000 0.865 108 S HN 0.319 nan 8.310 nan 0.000 0.498 109 G N 4.067 112.898 108.800 0.051 0.000 3.233 109 G HA2 0.281 4.241 3.960 0.000 0.000 0.234 109 G HA3 0.281 4.241 3.960 0.000 0.000 0.234 109 G C 0.119 174.825 174.900 -0.323 0.000 1.137 109 G CA -0.252 44.824 45.100 -0.040 0.000 0.763 109 G HN 0.680 nan 8.290 nan 0.000 0.549 110 I N 1.800 122.238 120.570 -0.221 0.000 2.354 110 I HA 0.458 4.628 4.170 0.000 0.000 0.292 110 I C 0.469 176.518 176.117 -0.114 0.000 0.989 110 I CA -0.920 60.234 61.300 -0.243 0.000 1.188 110 I CB 1.881 39.798 38.000 -0.137 0.000 1.342 110 I HN 0.022 nan 8.210 nan 0.000 0.457 111 A N 6.476 129.231 122.820 -0.108 0.000 2.388 111 A HA 0.297 4.617 4.320 0.000 0.000 0.257 111 A C 0.159 177.725 177.584 -0.030 0.000 1.095 111 A CA -0.367 51.639 52.037 -0.051 0.000 0.791 111 A CB 0.225 19.199 19.000 -0.043 0.000 1.029 111 A HN 0.741 nan 8.150 nan 0.000 0.489 112 E N 0.621 120.812 120.200 -0.015 0.000 2.373 112 E HA 0.185 4.536 4.350 0.000 0.000 0.263 112 E C -0.563 176.029 176.600 -0.014 0.000 1.073 112 E CA -0.382 56.008 56.400 -0.017 0.000 0.894 112 E CB 0.755 30.454 29.700 -0.003 0.000 1.008 112 E HN 0.626 nan 8.360 nan 0.000 0.420 113 E N 1.176 121.351 120.200 -0.042 0.000 2.180 113 E HA 0.009 4.359 4.350 0.000 0.000 0.283 113 E C 0.416 177.018 176.600 0.003 0.000 1.061 113 E CA 0.029 56.418 56.400 -0.019 0.000 0.861 113 E CB 0.650 30.273 29.700 -0.129 0.000 1.056 113 E HN 0.528 nan 8.360 nan 0.000 0.407 114 T N 0.575 115.143 114.554 0.024 0.000 3.051 114 T HA 0.010 4.360 4.350 0.000 0.000 0.255 114 T C 0.549 175.260 174.700 0.018 0.000 1.085 114 T CA 0.166 62.278 62.100 0.020 0.000 1.109 114 T CB -0.240 68.638 68.868 0.017 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 0.992 121.214 120.200 0.036 0.000 2.283 115 E HA 0.604 4.954 4.350 0.000 0.000 0.271 115 E C -1.014 175.592 176.600 0.010 0.000 1.031 115 E CA -1.047 55.370 56.400 0.027 0.000 0.868 115 E CB 1.055 30.788 29.700 0.056 0.000 1.094 115 E HN -0.046 nan 8.360 nan 0.000 0.401 116 K N 0.478 120.834 120.400 -0.073 0.000 2.306 116 K HA 0.245 4.565 4.320 0.000 0.000 0.236 116 K C -1.262 175.323 176.600 -0.025 0.000 1.013 116 K CA -0.809 55.323 56.287 -0.258 0.000 0.857 116 K CB 1.280 33.452 32.500 -0.546 0.000 1.214 116 K HN 0.746 nan 8.250 nan 0.000 0.449 117 E N 0.982 121.241 120.200 0.098 0.000 4.156 117 E HA -0.227 4.123 4.350 0.000 0.000 0.158 117 E C -1.479 175.314 176.600 0.322 0.000 1.861 117 E CA 0.163 56.697 56.400 0.223 0.000 0.926 117 E CB -0.512 29.221 29.700 0.055 0.000 1.062 117 E HN 0.518 nan 8.360 nan 0.000 0.347 118 I N 3.343 124.173 120.570 0.433 0.000 2.769 118 I HA 0.445 4.615 4.170 0.000 0.000 0.298 118 I C 0.360 176.520 176.117 0.072 0.000 1.128 118 I CA -0.095 61.378 61.300 0.288 0.000 1.031 118 I CB 1.793 39.938 38.000 0.243 0.000 1.235 118 I HN 0.489 nan 8.210 nan 0.000 0.423 119 T N 3.487 117.974 114.554 -0.112 0.000 2.856 119 T HA 0.267 4.617 4.350 0.000 0.000 0.306 119 T C 1.316 175.861 174.700 -0.258 0.000 1.062 119 T CA -0.318 61.539 62.100 -0.406 0.000 1.083 119 T CB 1.035 69.750 68.868 -0.255 0.000 0.984 119 T HN 0.525 nan 8.240 nan 0.000 0.542 120 I N 1.617 122.022 120.570 -0.274 0.000 2.179 120 I HA -0.163 4.007 4.170 0.000 0.000 0.242 120 I C 2.764 178.783 176.117 -0.163 0.000 1.088 120 I CA 1.587 62.784 61.300 -0.171 0.000 1.357 120 I CB -0.529 37.392 38.000 -0.132 0.000 1.051 120 I HN 0.748 nan 8.210 nan 0.000 0.409 121 V N -2.722 117.103 119.914 -0.149 0.000 2.490 121 V HA -0.223 3.897 4.120 0.000 0.000 0.250 121 V C 2.397 178.406 176.094 -0.142 0.000 1.061 121 V CA 2.142 64.366 62.300 -0.127 0.000 1.064 121 V CB -0.761 31.004 31.823 -0.097 0.000 0.670 121 V HN 0.349 nan 8.190 nan 0.000 0.461 122 S N 0.514 116.126 115.700 -0.146 0.000 2.368 122 S HA -0.027 4.443 4.470 0.000 0.000 0.224 122 S C 2.156 176.609 174.600 -0.245 0.000 1.029 122 S CA 1.580 59.694 58.200 -0.143 0.000 0.988 122 S CB -0.517 62.629 63.200 -0.092 0.000 0.838 122 S HN 0.957 nan 8.310 nan 0.000 0.462 123 A N 1.486 124.107 122.820 -0.332 0.000 1.873 123 A HA 0.079 4.399 4.320 0.000 0.000 0.215 123 A C 2.162 179.388 177.584 -0.596 0.000 1.186 123 A CA 1.262 52.881 52.037 -0.696 0.000 0.616 123 A CB -0.805 17.854 19.000 -0.567 0.000 0.823 123 A HN 0.550 nan 8.150 nan 0.000 0.442 124 L N -0.723 120.302 121.223 -0.330 0.000 2.046 124 L HA -0.205 4.135 4.340 0.000 0.000 0.208 124 L C 3.099 179.839 176.870 -0.218 0.000 1.077 124 L CA 1.062 55.764 54.840 -0.230 0.000 0.747 124 L CB -0.644 41.330 42.059 -0.142 0.000 0.896 124 L HN 0.454 nan 8.230 nan 0.000 0.432 125 A N 0.289 122.994 122.820 -0.192 0.000 1.933 125 A HA -0.212 4.108 4.320 0.000 0.000 0.218 125 A C 2.390 179.881 177.584 -0.156 0.000 1.175 125 A CA 1.541 53.494 52.037 -0.141 0.000 0.628 125 A CB -0.443 18.492 19.000 -0.108 0.000 0.814 125 A HN 0.347 nan 8.150 nan 0.000 0.444 126 R N -0.499 119.872 120.500 -0.216 0.000 2.075 126 R HA -0.084 4.256 4.340 0.000 0.000 0.232 126 R C 2.196 178.387 176.300 -0.181 0.000 1.126 126 R CA 1.507 57.505 56.100 -0.170 0.000 0.963 126 R CB -0.694 29.506 30.300 -0.167 0.000 0.858 126 R HN 0.597 nan 8.270 nan 0.000 0.435 127 V N -0.029 119.703 119.914 -0.303 0.000 2.515 127 V HA -0.174 3.946 4.120 0.000 0.000 0.250 127 V C 2.187 177.918 176.094 -0.604 0.000 1.058 127 V CA 1.742 63.761 62.300 -0.469 0.000 1.064 127 V CB -0.465 31.018 31.823 -0.566 0.000 0.675 127 V HN 0.188 nan 8.190 nan 0.000 0.461 128 K N 0.459 120.652 120.400 -0.346 0.000 2.057 128 K HA -0.229 4.091 4.320 0.000 0.000 0.207 128 K C 2.549 179.129 176.600 -0.033 0.000 1.049 128 K CA 1.905 58.100 56.287 -0.153 0.000 0.931 128 K CB -0.312 32.146 32.500 -0.070 0.000 0.714 128 K HN 0.507 nan 8.250 nan 0.000 0.440 129 R N 0.387 120.858 120.500 -0.048 0.000 2.073 129 R HA -0.145 4.195 4.340 0.000 0.000 0.234 129 R C 1.563 177.911 176.300 0.080 0.000 1.134 129 R CA 2.113 58.225 56.100 0.020 0.000 0.952 129 R CB -0.108 30.188 30.300 -0.006 0.000 0.850 129 R HN 0.279 nan 8.270 nan 0.000 0.433 130 D N -0.382 120.037 120.400 0.033 0.000 2.144 130 D HA -0.143 4.497 4.640 0.000 0.000 0.200 130 D C 1.693 178.186 176.300 0.321 0.000 0.978 130 D CA 0.902 54.980 54.000 0.129 0.000 0.833 130 D CB -0.146 40.685 40.800 0.052 0.000 0.961 130 D HN 0.157 nan 8.370 nan 0.000 0.470 131 F N 1.642 121.628 119.950 0.060 0.000 2.134 131 F HA -0.053 4.474 4.527 0.000 0.000 0.299 131 F C 2.305 178.148 175.800 0.072 0.000 1.097 131 F CA 0.672 58.696 58.000 0.041 0.000 1.264 131 F CB -0.800 38.172 39.000 -0.047 0.000 1.001 131 F HN 0.059 nan 8.300 nan 0.000 0.479 132 E N -1.223 119.141 120.200 0.274 0.000 2.106 132 E HA -0.261 4.089 4.350 0.000 0.000 0.192 132 E C 2.054 178.748 176.600 0.157 0.000 0.984 132 E CA 1.316 57.821 56.400 0.175 0.000 0.806 132 E CB -0.550 29.231 29.700 0.136 0.000 0.750 132 E HN 0.499 nan 8.360 nan 0.000 0.458 133 Y N 1.519 121.865 120.300 0.075 0.000 2.145 133 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 133 Y C 1.921 177.827 175.900 0.010 0.000 1.145 133 Y CA 1.357 59.480 58.100 0.039 0.000 1.148 133 Y CB -0.194 38.286 38.460 0.033 0.000 0.981 133 Y HN -0.063 nan 8.280 nan 0.000 0.507 134 L N -0.704 120.558 121.223 0.066 0.000 2.046 134 L HA -0.237 4.103 4.340 0.000 0.000 0.208 134 L C 2.857 179.651 176.870 -0.127 0.000 1.077 134 L CA 1.632 56.381 54.840 -0.151 0.000 0.747 134 L CB -0.826 41.312 42.059 0.132 0.000 0.896 134 L HN 0.288 nan 8.230 nan 0.000 0.432 135 S N -0.573 115.165 115.700 0.064 0.000 2.359 135 S HA -0.223 4.247 4.470 0.000 0.000 0.224 135 S C 2.128 176.738 174.600 0.016 0.000 1.035 135 S CA 2.181 60.440 58.200 0.098 0.000 1.018 135 S CB -0.293 62.954 63.200 0.077 0.000 0.876 135 S HN 0.666 nan 8.310 nan 0.000 0.448 136 T N -0.076 114.441 114.554 -0.062 0.000 2.821 136 T HA 0.015 4.366 4.350 0.000 0.000 0.267 136 T C 2.041 176.665 174.700 -0.128 0.000 1.046 136 T CA 0.623 62.676 62.100 -0.078 0.000 1.139 136 T CB -0.377 68.443 68.868 -0.080 0.000 0.871 136 T HN 0.178 nan 8.240 nan 0.000 0.454 137 R N 0.348 120.676 120.500 -0.287 0.000 2.073 137 R HA 0.085 4.425 4.340 0.000 0.000 0.234 137 R C 2.171 178.410 176.300 -0.102 0.000 1.134 137 R CA 1.070 57.002 56.100 -0.280 0.000 0.952 137 R CB -1.159 28.826 30.300 -0.525 0.000 0.850 137 R HN 0.469 nan 8.270 nan 0.000 0.433 138 F N 0.947 120.818 119.950 -0.131 0.000 2.171 138 F HA -0.102 4.425 4.527 0.000 0.000 0.300 138 F C 2.596 178.351 175.800 -0.075 0.000 1.090 138 F CA 1.022 58.900 58.000 -0.203 0.000 1.293 138 F CB -0.671 38.160 39.000 -0.282 0.000 1.013 138 F HN -0.046 nan 8.300 nan 0.000 0.486 139 S N -0.434 115.336 115.700 0.116 0.000 2.382 139 S HA -0.229 4.241 4.470 0.000 0.000 0.228 139 S C 1.943 176.574 174.600 0.053 0.000 1.027 139 S CA 1.212 59.449 58.200 0.062 0.000 0.991 139 S CB -0.372 62.846 63.200 0.029 0.000 0.823 139 S HN 0.492 nan 8.310 nan 0.000 0.469 140 Q N 0.276 120.104 119.800 0.047 0.000 2.084 140 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 140 Q C 2.265 178.304 176.000 0.064 0.000 0.978 140 Q CA 1.621 57.446 55.803 0.037 0.000 0.844 140 Q CB -0.517 28.229 28.738 0.014 0.000 0.898 140 Q HN 0.455 nan 8.270 nan 0.000 0.426 141 T N 1.278 115.909 114.554 0.127 0.000 2.777 141 T HA -0.203 4.147 4.350 0.000 0.000 0.266 141 T C 1.803 176.565 174.700 0.102 0.000 1.040 141 T CA 1.581 63.774 62.100 0.155 0.000 1.141 141 T CB -0.228 68.850 68.868 0.350 0.000 0.868 141 T HN 0.344 nan 8.240 nan 0.000 0.444 142 Q N 1.616 121.469 119.800 0.090 0.000 2.124 142 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 142 Q C 2.045 178.063 176.000 0.030 0.000 0.977 142 Q CA 1.627 57.458 55.803 0.045 0.000 0.850 142 Q CB -1.124 27.628 28.738 0.024 0.000 0.901 142 Q HN 0.350 nan 8.270 nan 0.000 0.429 143 V N 0.774 120.706 119.914 0.030 0.000 2.295 143 V HA -0.227 3.893 4.120 0.000 0.000 0.246 143 V C 2.466 178.570 176.094 0.018 0.000 1.049 143 V CA 1.789 64.100 62.300 0.018 0.000 1.024 143 V CB -0.619 31.213 31.823 0.016 0.000 0.648 143 V HN 0.403 nan 8.190 nan 0.000 0.447 144 L N -0.005 121.232 121.223 0.024 0.000 1.989 144 L HA -0.204 4.136 4.340 0.000 0.000 0.211 144 L C 2.758 179.639 176.870 0.018 0.000 1.071 144 L CA 1.815 56.666 54.840 0.020 0.000 0.749 144 L CB -0.846 41.227 42.059 0.024 0.000 0.890 144 L HN 0.376 nan 8.230 nan 0.000 0.431 145 A N -0.146 122.688 122.820 0.025 0.000 1.902 145 A HA -0.190 4.130 4.320 0.000 0.000 0.217 145 A C 2.510 180.100 177.584 0.010 0.000 1.181 145 A CA 1.832 53.880 52.037 0.019 0.000 0.623 145 A CB -0.736 18.278 19.000 0.023 0.000 0.818 145 A HN 0.434 nan 8.150 nan 0.000 0.443 146 A N -0.079 122.746 122.820 0.009 0.000 1.877 146 A HA -0.181 4.139 4.320 0.000 0.000 0.216 146 A C 1.907 179.492 177.584 0.002 0.000 1.186 146 A CA 1.635 53.674 52.037 0.003 0.000 0.620 146 A CB -0.569 18.432 19.000 0.002 0.000 0.822 146 A HN 0.641 nan 8.150 nan 0.000 0.443 147 E N 0.185 120.388 120.200 0.004 0.000 2.204 147 E HA -0.104 4.246 4.350 0.000 0.000 0.194 147 E C 1.909 178.510 176.600 0.002 0.000 0.989 147 E CA 1.222 57.624 56.400 0.003 0.000 0.824 147 E CB -0.143 29.559 29.700 0.003 0.000 0.756 147 E HN 0.756 nan 8.360 nan 0.000 0.477 148 S N -0.926 114.776 115.700 0.003 0.000 2.556 148 S HA 0.246 4.716 4.470 0.000 0.000 0.216 148 S C 1.509 176.110 174.600 0.001 0.000 0.970 148 S CA 0.216 58.417 58.200 0.003 0.000 0.912 148 S CB 0.670 63.872 63.200 0.004 0.000 0.790 148 S HN 0.329 nan 8.310 nan 0.000 0.504 149 G N 1.692 110.492 108.800 0.001 0.000 2.162 149 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 149 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 149 G C -0.078 174.821 174.900 -0.001 0.000 0.976 149 G CA 0.163 45.263 45.100 -0.001 0.000 0.655 149 G HN 0.607 nan 8.290 nan 0.000 0.533 150 D N 1.030 121.431 120.400 0.001 0.000 2.600 150 D HA 0.567 5.207 4.640 0.000 0.000 0.226 150 D C 1.755 178.055 176.300 -0.001 0.000 1.119 150 D CA 0.685 54.687 54.000 0.002 0.000 1.051 150 D CB -0.005 40.799 40.800 0.006 0.000 1.106 150 D HN 0.477 nan 8.370 nan 0.000 0.491 151 A N 2.311 125.129 122.820 -0.004 0.000 1.892 151 A HA -0.191 4.129 4.320 0.000 0.000 0.218 151 A C 2.345 179.923 177.584 -0.010 0.000 1.188 151 A CA 1.438 53.471 52.037 -0.008 0.000 0.631 151 A CB -0.514 18.480 19.000 -0.009 0.000 0.822 151 A HN 0.421 nan 8.150 nan 0.000 0.447 152 V N -0.428 119.481 119.914 -0.009 0.000 2.255 152 V HA -0.257 3.863 4.120 0.000 0.000 0.247 152 V C 2.758 178.845 176.094 -0.013 0.000 1.051 152 V CA 2.574 64.867 62.300 -0.012 0.000 1.018 152 V CB -1.323 30.494 31.823 -0.010 0.000 0.641 152 V HN 0.623 nan 8.190 nan 0.000 0.445 153 T N -0.655 113.896 114.554 -0.004 0.000 2.788 153 T HA -0.219 4.131 4.350 0.000 0.000 0.268 153 T C 1.803 176.501 174.700 -0.003 0.000 1.044 153 T CA 1.630 63.732 62.100 0.003 0.000 1.139 153 T CB -0.414 68.467 68.868 0.020 0.000 0.867 153 T HN 0.549 nan 8.240 nan 0.000 0.454 154 D N 1.099 121.497 120.400 -0.005 0.000 2.092 154 D HA -0.093 4.547 4.640 0.000 0.000 0.193 154 D C 2.435 178.717 176.300 -0.030 0.000 0.994 154 D CA 1.686 55.680 54.000 -0.011 0.000 0.828 154 D CB -0.754 40.041 40.800 -0.009 0.000 0.963 154 D HN 0.428 nan 8.370 nan 0.000 0.450 155 G N 0.733 109.514 108.800 -0.032 0.000 2.440 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 155 G C 2.089 176.952 174.900 -0.063 0.000 1.154 155 G CA 0.784 45.858 45.100 -0.043 0.000 0.767 155 G HN 0.385 nan 8.290 nan 0.000 0.552 156 I N 0.126 120.660 120.570 -0.060 0.000 2.142 156 I HA -0.161 4.010 4.170 0.000 0.000 0.240 156 I C 2.581 178.613 176.117 -0.140 0.000 1.078 156 I CA 0.826 62.076 61.300 -0.083 0.000 1.343 156 I CB -0.194 37.771 38.000 -0.059 0.000 1.046 156 I HN 0.087 nan 8.210 nan 0.000 0.405 157 I N 0.447 120.940 120.570 -0.129 0.000 2.226 157 I HA -0.248 3.922 4.170 0.000 0.000 0.245 157 I C 2.538 178.518 176.117 -0.228 0.000 1.100 157 I CA 1.700 62.870 61.300 -0.218 0.000 1.374 157 I CB -0.741 37.208 38.000 -0.084 0.000 1.057 157 I HN 0.163 nan 8.210 nan 0.000 0.413 158 T N 0.026 114.500 114.554 -0.133 0.000 2.788 158 T HA -0.177 4.173 4.350 0.000 0.000 0.268 158 T C 1.563 176.182 174.700 -0.136 0.000 1.044 158 T CA 1.586 63.618 62.100 -0.113 0.000 1.139 158 T CB -0.317 68.508 68.868 -0.072 0.000 0.867 158 T HN 0.293 nan 8.240 nan 0.000 0.454 159 D N 0.917 121.234 120.400 -0.137 0.000 2.117 159 D HA -0.013 4.627 4.640 0.000 0.000 0.197 159 D C 2.035 178.227 176.300 -0.180 0.000 0.987 159 D CA 0.773 54.694 54.000 -0.132 0.000 0.829 159 D CB -0.323 40.410 40.800 -0.112 0.000 0.961 159 D HN 0.373 nan 8.370 nan 0.000 0.460 160 I N 0.148 120.555 120.570 -0.272 0.000 2.252 160 I HA -0.220 3.950 4.170 0.000 0.000 0.245 160 I C 2.124 178.025 176.117 -0.359 0.000 1.102 160 I CA 0.311 61.382 61.300 -0.382 0.000 1.385 160 I CB -0.018 37.580 38.000 -0.670 0.000 1.064 160 I HN 0.008 nan 8.210 nan 0.000 0.414 161 L N 0.799 121.831 121.223 -0.319 0.000 2.079 161 L HA -0.203 4.137 4.340 0.000 0.000 0.210 161 L C 2.591 179.380 176.870 -0.136 0.000 1.081 161 L CA 1.712 56.436 54.840 -0.194 0.000 0.752 161 L CB -1.071 40.911 42.059 -0.127 0.000 0.896 161 L HN 0.189 nan 8.230 nan 0.000 0.433 162 R N -0.847 119.576 120.500 -0.128 0.000 2.073 162 R HA -0.173 4.167 4.340 0.000 0.000 0.234 162 R C 2.251 178.499 176.300 -0.086 0.000 1.134 162 R CA 2.078 58.124 56.100 -0.090 0.000 0.952 162 R CB -0.273 29.979 30.300 -0.080 0.000 0.850 162 R HN 0.570 nan 8.270 nan 0.000 0.433 163 T N -0.982 113.502 114.554 -0.117 0.000 2.867 163 T HA -0.077 4.273 4.350 0.000 0.000 0.268 163 T C 2.064 176.669 174.700 -0.157 0.000 1.057 163 T CA 0.980 63.014 62.100 -0.110 0.000 1.136 163 T CB -0.275 68.519 68.868 -0.123 0.000 0.874 163 T HN 0.203 nan 8.240 nan 0.000 0.466 164 L N 0.933 122.025 121.223 -0.218 0.000 2.017 164 L HA 0.096 4.436 4.340 0.000 0.000 0.208 164 L C 3.191 179.995 176.870 -0.111 0.000 1.073 164 L CA 1.444 56.117 54.840 -0.280 0.000 0.745 164 L CB -1.071 40.855 42.059 -0.222 0.000 0.894 164 L HN 0.503 nan 8.230 nan 0.000 0.432 165 G N -0.224 108.548 108.800 -0.046 0.000 2.440 165 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 165 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 165 G C 1.667 176.632 174.900 0.108 0.000 1.154 165 G CA 1.010 46.127 45.100 0.027 0.000 0.767 165 G HN 0.286 nan 8.290 nan 0.000 0.552 166 K N 0.452 120.909 120.400 0.095 0.000 2.057 166 K HA 0.082 4.402 4.320 0.000 0.000 0.207 166 K C 2.814 179.576 176.600 0.270 0.000 1.049 166 K CA 1.237 57.657 56.287 0.221 0.000 0.931 166 K CB -0.300 32.289 32.500 0.149 0.000 0.714 166 K HN 0.211 nan 8.250 nan 0.000 0.440 167 A N 1.215 124.117 122.820 0.136 0.000 1.898 167 A HA -0.110 4.210 4.320 0.000 0.000 0.216 167 A C 2.081 179.787 177.584 0.203 0.000 1.181 167 A CA 1.349 53.485 52.037 0.165 0.000 0.620 167 A CB -0.552 18.441 19.000 -0.011 0.000 0.819 167 A HN 0.338 nan 8.150 nan 0.000 0.442 168 I N -2.135 118.550 120.570 0.192 0.000 2.163 168 I HA -0.283 3.887 4.170 0.000 0.000 0.243 168 I C 2.436 178.665 176.117 0.186 0.000 1.085 168 I CA 1.756 63.177 61.300 0.202 0.000 1.347 168 I CB -0.351 37.754 38.000 0.175 0.000 1.044 168 I HN 0.758 nan 8.210 nan 0.000 0.408 169 W N 1.628 122.961 121.300 0.055 0.000 2.355 169 W HA -0.223 4.437 4.660 0.000 0.000 0.309 169 W C 2.369 178.917 176.519 0.049 0.000 1.206 169 W CA 1.488 58.858 57.345 0.041 0.000 1.284 169 W CB -0.364 29.111 29.460 0.025 0.000 1.145 169 W HN -0.018 nan 8.180 nan 0.000 0.502 170 M N 0.067 119.467 119.600 -0.333 0.000 2.117 170 M HA -0.215 4.265 4.480 0.000 0.000 0.262 170 M C 2.227 178.342 176.300 -0.307 0.000 1.065 170 M CA 1.717 56.668 55.300 -0.582 0.000 1.114 170 M CB -0.888 31.552 32.600 -0.267 0.000 1.361 170 M HN 0.083 nan 8.290 nan 0.000 0.408 171 L N -0.524 120.644 121.223 -0.092 0.000 2.046 171 L HA -0.139 4.202 4.340 0.000 0.000 0.208 171 L C 2.680 179.494 176.870 -0.094 0.000 1.077 171 L CA 1.349 56.159 54.840 -0.050 0.000 0.747 171 L CB -1.212 40.859 42.059 0.020 0.000 0.896 171 L HN 0.401 nan 8.230 nan 0.000 0.432 172 G N -0.500 108.247 108.800 -0.088 0.000 2.418 172 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 172 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 172 G C 1.752 176.581 174.900 -0.117 0.000 1.158 172 G CA 0.819 45.879 45.100 -0.065 0.000 0.771 172 G HN 0.477 nan 8.290 nan 0.000 0.545 173 A N 0.523 123.193 122.820 -0.251 0.000 1.930 173 A HA -0.020 4.300 4.320 0.000 0.000 0.217 173 A C 2.619 180.097 177.584 -0.177 0.000 1.175 173 A CA 2.626 54.512 52.037 -0.252 0.000 0.627 173 A CB -0.977 17.729 19.000 -0.489 0.000 0.815 173 A HN 0.559 nan 8.150 nan 0.000 0.443 174 T N -2.182 112.264 114.554 -0.180 0.000 3.023 174 T HA 0.095 4.445 4.350 0.000 0.000 0.266 174 T C 1.614 176.258 174.700 -0.093 0.000 1.093 174 T CA 1.211 63.235 62.100 -0.128 0.000 1.129 174 T CB -0.317 68.478 68.868 -0.123 0.000 0.899 174 T HN 0.286 nan 8.240 nan 0.000 0.491 175 L N -0.063 121.108 121.223 -0.087 0.000 2.477 175 L HA 0.329 4.669 4.340 0.000 0.000 0.220 175 L C 1.414 178.253 176.870 -0.051 0.000 1.106 175 L CA -0.108 54.692 54.840 -0.068 0.000 0.851 175 L CB -0.173 41.847 42.059 -0.065 0.000 0.994 175 L HN 0.203 nan 8.230 nan 0.000 0.462 176 K N 1.620 121.991 120.400 -0.050 0.000 2.484 176 K HA 0.251 4.571 4.320 0.000 0.000 0.280 176 K C -0.080 176.504 176.600 -0.027 0.000 1.013 176 K CA 0.019 56.288 56.287 -0.031 0.000 1.029 176 K CB 0.746 33.231 32.500 -0.025 0.000 0.902 176 K HN 0.079 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.018 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486