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_J 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 0.000 177.299 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 28 D N -1.067 119.332 120.400 -0.001 0.000 2.634 28 D HA 0.535 5.175 4.640 0.000 0.000 0.236 28 D C 0.556 176.855 176.300 -0.001 0.000 1.323 28 D CA 0.335 54.334 54.000 -0.001 0.000 0.884 28 D CB 0.673 41.472 40.800 -0.001 0.000 1.496 28 D HN 0.570 nan 8.370 nan 0.000 0.525 29 A N 2.858 125.678 122.820 -0.001 0.000 1.978 29 A HA -0.188 4.132 4.320 0.000 0.000 0.220 29 A C 2.076 179.659 177.584 -0.002 0.000 1.170 29 A CA 1.838 53.874 52.037 -0.002 0.000 0.636 29 A CB -0.352 18.646 19.000 -0.002 0.000 0.810 29 A HN 0.548 nan 8.150 nan 0.000 0.448 30 R N -0.083 120.416 120.500 -0.002 0.000 2.083 30 R HA -0.126 4.214 4.340 0.000 0.000 0.237 30 R C 2.157 178.456 176.300 -0.002 0.000 1.137 30 R CA 1.916 58.015 56.100 -0.002 0.000 0.951 30 R CB -0.550 29.749 30.300 -0.002 0.000 0.851 30 R HN 0.374 nan 8.270 nan 0.000 0.434 31 A N 0.966 123.786 122.820 -0.001 0.000 1.898 31 A HA -0.075 4.245 4.320 0.000 0.000 0.216 31 A C 2.241 179.825 177.584 0.000 0.000 1.181 31 A CA 1.502 53.539 52.037 0.000 0.000 0.620 31 A CB -0.498 18.503 19.000 0.001 0.000 0.819 31 A HN 0.414 nan 8.150 nan 0.000 0.442 32 I N -0.212 120.357 120.570 -0.001 0.000 2.286 32 I HA -0.285 3.885 4.170 0.000 0.000 0.248 32 I C 2.926 179.041 176.117 -0.003 0.000 1.115 32 I CA 1.055 62.354 61.300 -0.001 0.000 1.392 32 I CB -0.354 37.645 38.000 -0.001 0.000 1.065 32 I HN 0.367 nan 8.210 nan 0.000 0.418 33 A N 0.765 123.582 122.820 -0.005 0.000 1.898 33 A HA -0.094 4.226 4.320 0.000 0.000 0.216 33 A C 2.556 180.133 177.584 -0.011 0.000 1.181 33 A CA 1.681 53.714 52.037 -0.007 0.000 0.620 33 A CB -0.713 18.283 19.000 -0.006 0.000 0.819 33 A HN 0.417 nan 8.150 nan 0.000 0.442 34 A N -0.075 122.740 122.820 -0.009 0.000 1.898 34 A HA -0.047 4.274 4.320 0.000 0.000 0.216 34 A C 2.109 179.682 177.584 -0.018 0.000 1.181 34 A CA 1.464 53.493 52.037 -0.013 0.000 0.620 34 A CB -0.566 18.430 19.000 -0.008 0.000 0.819 34 A HN 0.487 nan 8.150 nan 0.000 0.442 35 I N -0.755 119.810 120.570 -0.009 0.000 2.252 35 I HA -0.301 3.870 4.170 0.000 0.000 0.245 35 I C 2.454 178.561 176.117 -0.017 0.000 1.102 35 I CA 0.989 62.288 61.300 -0.003 0.000 1.385 35 I CB -0.427 37.580 38.000 0.012 0.000 1.064 35 I HN 0.367 nan 8.210 nan 0.000 0.414 36 C N 0.430 119.721 119.300 -0.016 0.000 2.425 36 C HA -0.158 4.302 4.460 0.000 0.000 0.277 36 C C 2.777 177.742 174.990 -0.041 0.000 1.280 36 C CA 0.915 59.920 59.018 -0.020 0.000 1.744 36 C CB -0.859 26.874 27.740 -0.013 0.000 1.989 36 C HN 0.476 nan 8.230 nan 0.000 0.491 37 E N 0.508 120.681 120.200 -0.046 0.000 2.110 37 E HA -0.154 4.197 4.350 0.000 0.000 0.193 37 E C 2.359 178.887 176.600 -0.120 0.000 0.988 37 E CA 1.336 57.701 56.400 -0.059 0.000 0.804 37 E CB -0.275 29.400 29.700 -0.043 0.000 0.745 37 E HN 0.527 nan 8.360 nan 0.000 0.458 38 Q N -0.463 119.242 119.800 -0.159 0.000 2.046 38 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 38 Q C 2.169 177.807 176.000 -0.603 0.000 0.975 38 Q CA 0.812 56.406 55.803 -0.349 0.000 0.836 38 Q CB -0.355 28.251 28.738 -0.220 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.732 121.798 121.223 -0.261 0.000 2.042 39 L HA -0.193 4.147 4.340 0.000 0.000 0.210 39 L C 2.458 179.287 176.870 -0.069 0.000 1.076 39 L CA 1.677 56.468 54.840 -0.083 0.000 0.749 39 L CB -0.705 41.370 42.059 0.025 0.000 0.893 39 L HN 0.135 nan 8.230 nan 0.000 0.432 40 R N -1.115 119.343 120.500 -0.070 0.000 2.091 40 R HA -0.239 4.102 4.340 0.000 0.000 0.238 40 R C 2.282 178.584 176.300 0.003 0.000 1.136 40 R CA 1.683 57.778 56.100 -0.009 0.000 0.959 40 R CB -0.332 29.965 30.300 -0.004 0.000 0.856 40 R HN 0.451 nan 8.270 nan 0.000 0.437 41 Q N -0.498 119.248 119.800 -0.090 0.000 2.119 41 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 41 Q C 1.680 177.691 176.000 0.019 0.000 0.972 41 Q CA 1.385 57.157 55.803 -0.051 0.000 0.847 41 Q CB 0.107 28.774 28.738 -0.119 0.000 0.903 41 Q HN 0.460 nan 8.270 nan 0.000 0.433 42 H N -0.674 118.394 119.070 -0.002 0.000 2.353 42 H HA -0.105 4.451 4.556 0.000 0.000 0.300 42 H C 2.200 177.575 175.328 0.078 0.000 1.090 42 H CA 1.607 57.651 56.048 -0.006 0.000 1.327 42 H CB -0.576 29.258 29.762 0.121 0.000 1.383 42 H HN 0.145 nan 8.280 nan 0.000 0.508 43 V N 1.248 121.271 119.914 0.182 0.000 2.287 43 V HA -0.272 3.848 4.120 0.000 0.000 0.248 43 V C 2.798 178.896 176.094 0.007 0.000 1.053 43 V CA 1.722 64.074 62.300 0.087 0.000 1.027 43 V CB -1.165 30.643 31.823 -0.024 0.000 0.646 43 V HN 0.506 nan 8.190 nan 0.000 0.447 44 A N -0.088 122.738 122.820 0.010 0.000 1.883 44 A HA -0.268 4.052 4.320 0.000 0.000 0.217 44 A C 2.035 179.593 177.584 -0.044 0.000 1.186 44 A CA 2.133 54.141 52.037 -0.048 0.000 0.624 44 A CB -0.686 18.431 19.000 0.195 0.000 0.822 44 A HN 0.547 nan 8.150 nan 0.000 0.444 45 D N -0.332 120.110 120.400 0.069 0.000 2.117 45 D HA -0.106 4.534 4.640 0.000 0.000 0.197 45 D C 1.843 178.197 176.300 0.091 0.000 0.987 45 D CA 0.875 54.935 54.000 0.101 0.000 0.829 45 D CB -0.312 40.598 40.800 0.183 0.000 0.961 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 L N 0.977 122.282 121.223 0.136 0.000 2.046 46 L HA -0.049 4.291 4.340 0.000 0.000 0.208 46 L C 2.548 179.411 176.870 -0.011 0.000 1.077 46 L CA 1.643 56.584 54.840 0.168 0.000 0.747 46 L CB -1.507 40.751 42.059 0.332 0.000 0.896 46 L HN 0.057 nan 8.230 nan 0.000 0.432 47 G N -1.231 107.457 108.800 -0.186 0.000 2.446 47 G HA2 -0.211 3.750 3.960 0.000 0.000 0.217 47 G HA3 -0.211 3.750 3.960 0.000 0.000 0.217 47 G C 1.719 176.517 174.900 -0.170 0.000 1.168 47 G CA 1.101 45.907 45.100 -0.489 0.000 0.771 47 G HN 0.287 nan 8.290 nan 0.000 0.551 48 V N 0.690 120.556 119.914 -0.079 0.000 2.343 48 V HA -0.091 4.029 4.120 0.000 0.000 0.247 48 V C 2.753 178.850 176.094 0.006 0.000 1.051 48 V CA 1.379 63.678 62.300 -0.002 0.000 1.036 48 V CB -0.385 31.448 31.823 0.018 0.000 0.654 48 V HN 0.349 nan 8.190 nan 0.000 0.451 49 L N -1.197 120.051 121.223 0.042 0.000 2.046 49 L HA -0.233 4.107 4.340 0.000 0.000 0.208 49 L C 2.486 179.404 176.870 0.080 0.000 1.077 49 L CA 2.101 56.988 54.840 0.078 0.000 0.747 49 L CB -0.452 41.707 42.059 0.167 0.000 0.896 49 L HN 0.469 nan 8.230 nan 0.000 0.432 50 Y N 0.674 120.940 120.300 -0.056 0.000 2.114 50 Y HA -0.324 4.227 4.550 0.000 0.000 0.282 50 Y C 2.323 178.181 175.900 -0.070 0.000 1.165 50 Y CA 2.068 60.127 58.100 -0.068 0.000 1.148 50 Y CB -0.243 38.080 38.460 -0.230 0.000 0.972 50 Y HN 0.106 nan 8.280 nan 0.000 0.504 51 I N -0.271 120.216 120.570 -0.140 0.000 2.406 51 I HA -0.226 3.944 4.170 0.000 0.000 0.249 51 I C 2.497 178.456 176.117 -0.264 0.000 1.122 51 I CA 1.187 62.323 61.300 -0.274 0.000 1.431 51 I CB -0.368 37.555 38.000 -0.127 0.000 1.087 51 I HN 0.133 nan 8.210 nan 0.000 0.424 52 K N 1.350 121.630 120.400 -0.200 0.000 2.063 52 K HA -0.167 4.154 4.320 0.000 0.000 0.208 52 K C 2.128 178.463 176.600 -0.442 0.000 1.048 52 K CA 1.381 57.486 56.287 -0.304 0.000 0.928 52 K CB -0.046 32.342 32.500 -0.187 0.000 0.713 52 K HN 0.244 nan 8.250 nan 0.000 0.442 53 L N -0.235 120.853 121.223 -0.224 0.000 2.131 53 L HA -0.187 4.153 4.340 0.000 0.000 0.210 53 L C 2.150 178.849 176.870 -0.284 0.000 1.092 53 L CA 1.234 56.008 54.840 -0.109 0.000 0.759 53 L CB -0.432 41.663 42.059 0.059 0.000 0.903 53 L HN 0.291 nan 8.230 nan 0.000 0.435 54 H N -0.947 117.725 119.070 -0.663 0.000 2.389 54 H HA -0.132 4.424 4.556 0.000 0.000 0.299 54 H C 2.219 176.869 175.328 -1.129 0.000 1.081 54 H CA 1.347 56.701 56.048 -1.158 0.000 1.345 54 H CB -0.077 28.694 29.762 -1.653 0.000 1.393 54 H HN 0.233 nan 8.280 nan 0.000 0.520 55 N N 0.221 118.588 118.700 -0.556 0.000 2.043 55 N HA -0.207 4.533 4.740 0.000 0.000 0.193 55 N C 1.387 176.854 175.510 -0.072 0.000 1.037 55 N CA 1.601 54.530 53.050 -0.201 0.000 0.851 55 N CB -0.313 38.029 38.487 -0.242 0.000 1.027 55 N HN 0.297 nan 8.380 nan 0.000 0.422 56 Y N 0.419 120.724 120.300 0.008 0.000 2.181 56 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 56 Y C 2.594 178.519 175.900 0.041 0.000 1.146 56 Y CA 1.275 59.407 58.100 0.054 0.000 1.164 56 Y CB -1.423 37.043 38.460 0.009 0.000 0.982 56 Y HN 0.371 nan 8.280 nan 0.000 0.515 57 H N -0.921 118.112 119.070 -0.061 0.000 2.353 57 H HA -0.232 4.324 4.556 0.000 0.000 0.298 57 H C 1.532 176.951 175.328 0.152 0.000 1.103 57 H CA 2.467 58.429 56.048 -0.144 0.000 1.293 57 H CB -0.316 29.172 29.762 -0.456 0.000 1.372 57 H HN 0.231 nan 8.280 nan 0.000 0.501 58 W N -0.550 120.745 121.300 -0.008 0.000 2.539 58 W HA 0.075 4.735 4.660 0.000 0.000 0.281 58 W C 1.592 178.015 176.519 -0.160 0.000 1.220 58 W CA 0.952 58.192 57.345 -0.174 0.000 1.332 58 W CB -0.786 28.396 29.460 -0.463 0.000 1.095 58 W HN 0.488 nan 8.180 nan 0.000 0.571 59 H N -0.351 118.993 119.070 0.456 0.000 2.586 59 H HA 0.156 4.712 4.556 0.000 0.000 0.273 59 H C 1.058 176.615 175.328 0.381 0.000 0.997 59 H CA -0.220 56.047 56.048 0.365 0.000 1.177 59 H CB 0.112 30.058 29.762 0.308 0.000 1.471 59 H HN -0.083 nan 8.280 nan 0.000 0.538 60 I N -0.700 120.149 120.570 0.464 0.000 3.004 60 I HA 0.220 4.390 4.170 0.000 0.000 0.287 60 I C -0.436 175.970 176.117 0.481 0.000 1.144 60 I CA -0.844 60.677 61.300 0.368 0.000 1.353 60 I CB 0.427 38.568 38.000 0.236 0.000 1.417 60 I HN 0.002 nan 8.210 nan 0.000 0.602 61 Y N 1.125 121.566 120.300 0.234 0.000 2.609 61 Y HA 0.898 5.448 4.550 0.000 0.000 0.336 61 Y C -0.431 175.544 175.900 0.126 0.000 1.129 61 Y CA -0.680 57.502 58.100 0.138 0.000 1.040 61 Y CB 1.189 39.666 38.460 0.029 0.000 1.310 61 Y HN 1.158 nan 8.280 nan 0.000 0.460 62 G N 1.547 110.459 108.800 0.188 0.000 2.326 62 G HA2 0.059 4.019 3.960 0.000 0.000 0.413 62 G HA3 0.059 4.019 3.960 0.000 0.000 0.413 62 G C -0.640 174.328 174.900 0.114 0.000 1.444 62 G CA -0.445 44.702 45.100 0.078 0.000 1.002 62 G HN 0.866 nan 8.290 nan 0.000 0.649 63 I N 0.331 120.943 120.570 0.069 0.000 2.335 63 I HA -0.082 4.088 4.170 0.000 0.000 0.251 63 I C 2.088 178.249 176.117 0.072 0.000 1.129 63 I CA 1.858 63.196 61.300 0.064 0.000 1.402 63 I CB -0.469 37.551 38.000 0.034 0.000 1.069 63 I HN 0.678 nan 8.210 nan 0.000 0.424 64 E N -0.495 119.737 120.200 0.054 0.000 2.476 64 E HA -0.085 4.265 4.350 0.000 0.000 0.191 64 E C 1.468 178.096 176.600 0.046 0.000 1.064 64 E CA -0.170 56.246 56.400 0.027 0.000 0.866 64 E CB -0.564 29.124 29.700 -0.020 0.000 0.952 64 E HN 0.328 nan 8.360 nan 0.000 0.492 65 F N 2.419 122.357 119.950 -0.021 0.000 2.037 65 F HA -0.430 4.097 4.527 0.000 0.000 0.296 65 F C 2.137 177.941 175.800 0.006 0.000 1.132 65 F CA 2.318 60.311 58.000 -0.011 0.000 1.211 65 F CB -0.160 38.830 39.000 -0.018 0.000 0.951 65 F HN -0.034 nan 8.300 nan 0.000 0.503 66 K N -0.550 119.816 120.400 -0.057 0.000 2.059 66 K HA -0.313 4.007 4.320 0.000 0.000 0.212 66 K C 2.059 178.565 176.600 -0.156 0.000 1.050 66 K CA 2.174 58.380 56.287 -0.135 0.000 0.927 66 K CB -0.251 32.273 32.500 0.040 0.000 0.714 66 K HN 0.366 nan 8.250 nan 0.000 0.447 67 Q N 0.012 119.746 119.800 -0.111 0.000 2.050 67 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 67 Q C 2.088 177.986 176.000 -0.170 0.000 0.980 67 Q CA 1.568 57.301 55.803 -0.117 0.000 0.840 67 Q CB -0.164 28.522 28.738 -0.087 0.000 0.898 67 Q HN 0.153 nan 8.270 nan 0.000 0.424 68 V N -0.102 119.699 119.914 -0.187 0.000 2.453 68 V HA -0.241 3.879 4.120 0.000 0.000 0.247 68 V C 2.081 178.035 176.094 -0.234 0.000 1.048 68 V CA 1.907 64.086 62.300 -0.201 0.000 1.049 68 V CB -0.643 31.087 31.823 -0.154 0.000 0.672 68 V HN 0.437 nan 8.190 nan 0.000 0.457 69 H N 1.037 119.817 119.070 -0.482 0.000 2.319 69 H HA -0.205 4.351 4.556 0.000 0.000 0.297 69 H C 2.277 177.490 175.328 -0.193 0.000 1.097 69 H CA 2.468 58.206 56.048 -0.516 0.000 1.285 69 H CB -0.001 29.158 29.762 -1.005 0.000 1.368 69 H HN 0.518 nan 8.280 nan 0.000 0.495 70 E N -0.612 119.466 120.200 -0.203 0.000 2.106 70 E HA -0.110 4.240 4.350 0.000 0.000 0.192 70 E C 2.188 178.587 176.600 -0.336 0.000 0.984 70 E CA 0.855 57.117 56.400 -0.231 0.000 0.806 70 E CB -0.094 29.522 29.700 -0.140 0.000 0.750 70 E HN 0.354 nan 8.360 nan 0.000 0.458 71 L N 0.809 121.822 121.223 -0.349 0.000 2.046 71 L HA -0.183 4.157 4.340 0.000 0.000 0.208 71 L C 1.927 178.378 176.870 -0.698 0.000 1.077 71 L CA 1.470 55.997 54.840 -0.522 0.000 0.747 71 L CB -0.348 41.419 42.059 -0.488 0.000 0.896 71 L HN 0.117 nan 8.230 nan 0.000 0.432 72 L N -0.009 120.937 121.223 -0.462 0.000 2.079 72 L HA -0.220 4.120 4.340 0.000 0.000 0.210 72 L C 2.620 179.131 176.870 -0.599 0.000 1.081 72 L CA 1.999 56.649 54.840 -0.316 0.000 0.752 72 L CB -1.409 40.594 42.059 -0.094 0.000 0.896 72 L HN 0.573 nan 8.230 nan 0.000 0.433 73 E N -0.265 119.396 120.200 -0.898 0.000 2.072 73 E HA -0.220 4.130 4.350 0.000 0.000 0.191 73 E C 1.950 177.911 176.600 -1.064 0.000 0.985 73 E CA 1.171 56.591 56.400 -1.632 0.000 0.801 73 E CB 0.039 29.082 29.700 -1.095 0.000 0.750 73 E HN 0.524 nan 8.360 nan 0.000 0.452 74 E N -0.550 119.297 120.200 -0.589 0.000 2.085 74 E HA -0.220 4.130 4.350 0.000 0.000 0.194 74 E C 1.984 178.510 176.600 -0.124 0.000 0.994 74 E CA 1.340 57.547 56.400 -0.322 0.000 0.801 74 E CB -0.174 29.357 29.700 -0.282 0.000 0.743 74 E HN 0.383 nan 8.360 nan 0.000 0.453 75 Y N -0.095 120.094 120.300 -0.186 0.000 2.114 75 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 75 Y C 2.388 178.330 175.900 0.070 0.000 1.143 75 Y CA 1.240 59.350 58.100 0.016 0.000 1.135 75 Y CB -1.312 37.238 38.460 0.149 0.000 0.980 75 Y HN 0.304 nan 8.280 nan 0.000 0.499 76 Y N -1.732 118.635 120.300 0.111 0.000 2.421 76 Y HA 0.035 4.585 4.550 0.000 0.000 0.292 76 Y C 2.124 178.152 175.900 0.214 0.000 1.136 76 Y CA 0.177 58.330 58.100 0.088 0.000 1.255 76 Y CB -1.588 36.699 38.460 -0.289 0.000 0.991 76 Y HN -0.117 nan 8.280 nan 0.000 0.552 77 V N 0.058 120.115 119.914 0.238 0.000 2.358 77 V HA -0.253 3.867 4.120 0.000 0.000 0.246 77 V C 2.754 178.954 176.094 0.177 0.000 1.047 77 V CA 2.086 64.524 62.300 0.230 0.000 1.035 77 V CB -0.844 31.002 31.823 0.037 0.000 0.658 77 V HN 0.600 nan 8.190 nan 0.000 0.452 78 S N -0.510 115.270 115.700 0.133 0.000 2.368 78 S HA -0.164 4.306 4.470 0.000 0.000 0.225 78 S C 2.012 176.681 174.600 0.114 0.000 1.030 78 S CA 1.863 60.121 58.200 0.097 0.000 0.999 78 S CB -0.170 63.078 63.200 0.080 0.000 0.844 78 S HN 0.298 nan 8.310 nan 0.000 0.459 79 V N 0.925 120.952 119.914 0.190 0.000 2.343 79 V HA -0.126 3.994 4.120 0.000 0.000 0.247 79 V C 2.754 178.963 176.094 0.193 0.000 1.051 79 V CA 2.317 64.741 62.300 0.206 0.000 1.036 79 V CB -1.143 30.862 31.823 0.303 0.000 0.654 79 V HN 0.607 nan 8.190 nan 0.000 0.451 80 T N -1.242 113.423 114.554 0.184 0.000 2.962 80 T HA -0.182 4.168 4.350 0.000 0.000 0.270 80 T C 1.841 176.627 174.700 0.144 0.000 1.088 80 T CA 1.640 63.751 62.100 0.017 0.000 1.127 80 T CB -0.095 68.647 68.868 -0.210 0.000 0.883 80 T HN 0.665 nan 8.240 nan 0.000 0.493 81 E N -0.002 120.271 120.200 0.122 0.000 2.046 81 E HA -0.039 4.311 4.350 0.000 0.000 0.190 81 E C 2.348 178.993 176.600 0.075 0.000 0.982 81 E CA 0.917 57.368 56.400 0.085 0.000 0.800 81 E CB -0.234 29.498 29.700 0.054 0.000 0.756 81 E HN 0.524 nan 8.360 nan 0.000 0.449 82 A N 0.714 123.578 122.820 0.073 0.000 1.933 82 A HA -0.164 4.156 4.320 0.000 0.000 0.218 82 A C 1.972 179.623 177.584 0.111 0.000 1.175 82 A CA 1.171 53.230 52.037 0.036 0.000 0.628 82 A CB -0.877 18.120 19.000 -0.005 0.000 0.814 82 A HN 0.513 nan 8.150 nan 0.000 0.444 83 F N 1.259 121.209 119.950 0.000 0.000 2.065 83 F HA -0.246 4.281 4.527 0.000 0.000 0.298 83 F C 1.830 177.622 175.800 -0.013 0.000 1.112 83 F CA 2.397 60.389 58.000 -0.013 0.000 1.212 83 F CB -0.460 38.494 39.000 -0.077 0.000 0.975 83 F HN 0.349 nan 8.300 nan 0.000 0.476 84 D N -0.723 119.697 120.400 0.033 0.000 2.123 84 D HA -0.161 4.479 4.640 0.000 0.000 0.200 84 D C 2.394 178.640 176.300 -0.089 0.000 0.976 84 D CA 2.087 56.033 54.000 -0.090 0.000 0.831 84 D CB -0.332 40.488 40.800 0.034 0.000 0.974 84 D HN 0.449 nan 8.370 nan 0.000 0.469 85 T N -1.470 113.061 114.554 -0.039 0.000 2.821 85 T HA -0.099 4.252 4.350 0.000 0.000 0.267 85 T C 2.253 176.925 174.700 -0.048 0.000 1.046 85 T CA 0.882 62.958 62.100 -0.041 0.000 1.139 85 T CB -0.590 68.257 68.868 -0.035 0.000 0.871 85 T HN 0.186 nan 8.240 nan 0.000 0.454 86 I N 1.676 122.221 120.570 -0.042 0.000 2.252 86 I HA -0.035 4.136 4.170 0.000 0.000 0.245 86 I C 3.223 179.312 176.117 -0.047 0.000 1.102 86 I CA 1.044 62.340 61.300 -0.007 0.000 1.385 86 I CB -0.591 37.457 38.000 0.080 0.000 1.064 86 I HN 0.366 nan 8.210 nan 0.000 0.414 87 A N 0.637 123.370 122.820 -0.144 0.000 1.902 87 A HA -0.226 4.095 4.320 0.000 0.000 0.217 87 A C 2.158 179.681 177.584 -0.101 0.000 1.181 87 A CA 1.682 53.616 52.037 -0.172 0.000 0.623 87 A CB -0.563 18.230 19.000 -0.345 0.000 0.818 87 A HN 0.465 nan 8.150 nan 0.000 0.443 88 E N -1.061 119.085 120.200 -0.089 0.000 2.204 88 E HA -0.176 4.174 4.350 0.000 0.000 0.194 88 E C 2.189 178.768 176.600 -0.035 0.000 0.989 88 E CA 0.948 57.315 56.400 -0.055 0.000 0.824 88 E CB -0.097 29.576 29.700 -0.046 0.000 0.756 88 E HN 0.447 nan 8.360 nan 0.000 0.477 89 R N 1.280 121.763 120.500 -0.029 0.000 2.090 89 R HA -0.098 4.242 4.340 0.000 0.000 0.228 89 R C 2.056 178.350 176.300 -0.010 0.000 1.110 89 R CA 0.776 56.867 56.100 -0.014 0.000 0.973 89 R CB -0.681 29.616 30.300 -0.004 0.000 0.869 89 R HN 0.151 nan 8.270 nan 0.000 0.440 90 L N 0.320 121.535 121.223 -0.013 0.000 2.046 90 L HA -0.062 4.278 4.340 0.000 0.000 0.208 90 L C 1.973 178.834 176.870 -0.015 0.000 1.077 90 L CA 1.716 56.549 54.840 -0.011 0.000 0.747 90 L CB -0.567 41.482 42.059 -0.016 0.000 0.896 90 L HN 0.273 nan 8.230 nan 0.000 0.432 91 L N -1.256 119.954 121.223 -0.022 0.000 2.046 91 L HA -0.261 4.079 4.340 0.000 0.000 0.208 91 L C 2.576 179.438 176.870 -0.014 0.000 1.077 91 L CA 1.422 56.251 54.840 -0.019 0.000 0.747 91 L CB -0.651 41.394 42.059 -0.023 0.000 0.896 91 L HN 0.363 nan 8.230 nan 0.000 0.432 92 Q N -0.037 119.755 119.800 -0.013 0.000 2.170 92 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 92 Q C 2.095 178.090 176.000 -0.008 0.000 0.976 92 Q CA 1.137 56.934 55.803 -0.010 0.000 0.858 92 Q CB -0.136 28.595 28.738 -0.010 0.000 0.907 92 Q HN 0.525 nan 8.270 nan 0.000 0.433 93 L N -0.479 120.740 121.223 -0.007 0.000 2.610 93 L HA 0.050 4.390 4.340 0.000 0.000 0.232 93 L C 1.072 177.939 176.870 -0.005 0.000 1.149 93 L CA 0.495 55.333 54.840 -0.005 0.000 0.872 93 L CB -0.277 41.780 42.059 -0.002 0.000 0.992 93 L HN 0.497 nan 8.230 nan 0.000 0.447 94 G N -0.511 108.286 108.800 -0.006 0.000 2.175 94 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 94 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 94 G C 0.305 175.201 174.900 -0.006 0.000 0.982 94 G CA 0.056 45.153 45.100 -0.006 0.000 0.641 94 G HN 0.513 nan 8.290 nan 0.000 0.527 95 A N -0.561 122.255 122.820 -0.007 0.000 2.261 95 A HA 0.853 5.173 4.320 0.000 0.000 0.323 95 A C 0.223 177.802 177.584 -0.008 0.000 1.107 95 A CA -0.302 51.731 52.037 -0.007 0.000 0.883 95 A CB 0.734 19.730 19.000 -0.007 0.000 1.251 95 A HN 0.413 nan 8.150 nan 0.000 0.502 96 Q N -0.299 119.497 119.800 -0.007 0.000 2.266 96 Q HA 0.582 4.922 4.340 0.000 0.000 0.261 96 Q C -0.472 175.526 176.000 -0.004 0.000 0.985 96 Q CA -0.754 55.045 55.803 -0.008 0.000 0.873 96 Q CB 2.094 30.828 28.738 -0.007 0.000 1.306 96 Q HN 0.825 nan 8.270 nan 0.000 0.447 97 A N 3.159 125.975 122.820 -0.007 0.000 2.327 97 A HA 0.529 4.849 4.320 0.000 0.000 0.283 97 A C -2.113 175.491 177.584 0.033 0.000 1.127 97 A CA -1.355 50.683 52.037 0.002 0.000 0.810 97 A CB -0.081 18.898 19.000 -0.035 0.000 1.066 97 A HN 0.460 nan 8.150 nan 0.000 0.492 98 P HA 0.287 nan 4.420 nan 0.000 0.267 98 P C -0.447 176.910 177.300 0.094 0.000 1.209 98 P CA 0.282 63.438 63.100 0.093 0.000 0.763 98 P CB 1.156 32.989 31.700 0.221 0.000 0.816 99 A N 2.295 125.058 122.820 -0.095 0.000 3.308 99 A HA 0.525 4.845 4.320 0.000 0.000 0.275 99 A C -0.017 177.427 177.584 -0.234 0.000 0.950 99 A CA -0.254 51.734 52.037 -0.082 0.000 0.987 99 A CB -0.149 18.858 19.000 0.012 0.000 1.146 99 A HN 0.603 nan 8.150 nan 0.000 0.488 100 S N -1.155 114.181 115.700 -0.607 0.000 2.558 100 S HA 0.467 4.938 4.470 0.000 0.000 0.277 100 S C 0.563 174.790 174.600 -0.622 0.000 1.143 100 S CA -0.556 57.395 58.200 -0.414 0.000 0.865 100 S CB 0.569 63.631 63.200 -0.231 0.000 1.102 100 S HN 0.180 nan 8.310 nan 0.000 0.454 101 M N 1.708 121.168 119.600 -0.233 0.000 2.213 101 M HA -0.034 4.446 4.480 0.000 0.000 0.263 101 M C 2.489 178.757 176.300 -0.053 0.000 1.062 101 M CA 1.963 57.235 55.300 -0.047 0.000 1.105 101 M CB -0.820 31.810 32.600 0.049 0.000 1.385 101 M HN 0.935 nan 8.290 nan 0.000 0.417 102 A N 0.841 123.609 122.820 -0.087 0.000 1.883 102 A HA -0.207 4.113 4.320 0.000 0.000 0.217 102 A C 1.945 179.499 177.584 -0.050 0.000 1.186 102 A CA 1.964 53.972 52.037 -0.049 0.000 0.624 102 A CB -0.711 18.258 19.000 -0.051 0.000 0.822 102 A HN 0.557 nan 8.150 nan 0.000 0.444 103 E N -1.296 118.825 120.200 -0.131 0.000 2.072 103 E HA -0.189 4.162 4.350 0.000 0.000 0.191 103 E C 1.914 178.545 176.600 0.050 0.000 0.985 103 E CA 1.385 57.736 56.400 -0.082 0.000 0.801 103 E CB -0.355 29.253 29.700 -0.154 0.000 0.750 103 E HN 0.753 nan 8.360 nan 0.000 0.452 104 Y N 0.874 121.209 120.300 0.058 0.000 2.181 104 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 104 Y C 2.193 178.124 175.900 0.050 0.000 1.146 104 Y CA 0.649 58.791 58.100 0.071 0.000 1.164 104 Y CB -0.775 37.739 38.460 0.090 0.000 0.982 104 Y HN 0.028 nan 8.280 nan 0.000 0.515 105 L N -0.923 120.412 121.223 0.187 0.000 2.191 105 L HA -0.181 4.159 4.340 0.000 0.000 0.212 105 L C 2.479 179.397 176.870 0.080 0.000 1.103 105 L CA 1.049 55.955 54.840 0.109 0.000 0.769 105 L CB -0.660 41.442 42.059 0.071 0.000 0.908 105 L HN 0.201 nan 8.230 nan 0.000 0.438 106 A N -0.470 122.395 122.820 0.075 0.000 2.021 106 A HA 0.022 4.343 4.320 0.000 0.000 0.216 106 A C 2.107 179.730 177.584 0.064 0.000 1.163 106 A CA 0.831 52.901 52.037 0.054 0.000 0.676 106 A CB -0.147 18.874 19.000 0.035 0.000 0.818 106 A HN 0.372 nan 8.150 nan 0.000 0.453 107 L N -1.195 120.087 121.223 0.097 0.000 2.408 107 L HA 0.128 4.469 4.340 0.000 0.000 0.215 107 L C 1.365 178.293 176.870 0.096 0.000 1.081 107 L CA 0.112 55.009 54.840 0.095 0.000 0.840 107 L CB -0.061 42.071 42.059 0.121 0.000 1.002 107 L HN 0.280 nan 8.230 nan 0.000 0.468 108 S N 0.299 116.064 115.700 0.109 0.000 2.549 108 S HA 0.190 4.661 4.470 0.000 0.000 0.286 108 S C 1.103 175.732 174.600 0.048 0.000 1.314 108 S CA 0.076 58.329 58.200 0.088 0.000 1.062 108 S CB 1.241 64.488 63.200 0.079 0.000 0.865 108 S HN 0.319 nan 8.310 nan 0.000 0.498 109 G N 4.057 112.884 108.800 0.044 0.000 3.233 109 G HA2 0.284 4.244 3.960 0.000 0.000 0.234 109 G HA3 0.284 4.244 3.960 0.000 0.000 0.234 109 G C 0.114 174.812 174.900 -0.336 0.000 1.137 109 G CA -0.253 44.816 45.100 -0.051 0.000 0.763 109 G HN 0.675 nan 8.290 nan 0.000 0.549 110 I N 1.794 122.224 120.570 -0.233 0.000 2.354 110 I HA 0.461 4.631 4.170 0.000 0.000 0.292 110 I C 0.446 176.492 176.117 -0.119 0.000 0.989 110 I CA -0.915 60.234 61.300 -0.252 0.000 1.188 110 I CB 1.903 39.814 38.000 -0.148 0.000 1.342 110 I HN 0.026 nan 8.210 nan 0.000 0.457 111 A N 6.495 129.248 122.820 -0.111 0.000 2.401 111 A HA 0.305 4.625 4.320 0.000 0.000 0.259 111 A C 0.153 177.718 177.584 -0.032 0.000 1.103 111 A CA -0.385 51.619 52.037 -0.054 0.000 0.789 111 A CB 0.228 19.202 19.000 -0.044 0.000 1.035 111 A HN 0.741 nan 8.150 nan 0.000 0.491 112 E N 0.615 120.804 120.200 -0.018 0.000 2.373 112 E HA 0.175 4.526 4.350 0.000 0.000 0.263 112 E C -0.543 176.047 176.600 -0.016 0.000 1.073 112 E CA -0.355 56.033 56.400 -0.021 0.000 0.894 112 E CB 0.721 30.417 29.700 -0.007 0.000 1.008 112 E HN 0.631 nan 8.360 nan 0.000 0.420 113 E N 1.099 121.272 120.200 -0.044 0.000 2.180 113 E HA 0.010 4.361 4.350 0.000 0.000 0.283 113 E C 0.396 176.998 176.600 0.002 0.000 1.061 113 E CA 0.012 56.400 56.400 -0.020 0.000 0.861 113 E CB 0.633 30.252 29.700 -0.135 0.000 1.056 113 E HN 0.519 nan 8.360 nan 0.000 0.407 114 T N 0.587 115.155 114.554 0.024 0.000 3.057 114 T HA 0.013 4.363 4.350 0.000 0.000 0.254 114 T C 0.523 175.235 174.700 0.019 0.000 1.094 114 T CA 0.156 62.268 62.100 0.020 0.000 1.088 114 T CB -0.235 68.643 68.868 0.017 0.000 0.934 114 T HN 0.534 nan 8.240 nan 0.000 0.497 115 E N 0.891 121.114 120.200 0.038 0.000 2.248 115 E HA 0.633 4.983 4.350 0.000 0.000 0.272 115 E C -1.065 175.544 176.600 0.015 0.000 1.008 115 E CA -1.101 55.316 56.400 0.029 0.000 0.856 115 E CB 1.162 30.896 29.700 0.057 0.000 1.120 115 E HN -0.039 nan 8.360 nan 0.000 0.397 116 K N 0.394 120.750 120.400 -0.073 0.000 2.313 116 K HA 0.254 4.575 4.320 0.000 0.000 0.235 116 K C -1.238 175.352 176.600 -0.017 0.000 1.035 116 K CA -0.841 55.290 56.287 -0.261 0.000 0.868 116 K CB 1.234 33.350 32.500 -0.639 0.000 1.232 116 K HN 0.748 nan 8.250 nan 0.000 0.459 117 E N 0.948 121.218 120.200 0.118 0.000 4.156 117 E HA -0.225 4.125 4.350 0.000 0.000 0.158 117 E C -1.483 175.318 176.600 0.335 0.000 1.861 117 E CA 0.140 56.684 56.400 0.240 0.000 0.926 117 E CB -0.520 29.221 29.700 0.068 0.000 1.062 117 E HN 0.519 nan 8.360 nan 0.000 0.347 118 I N 3.294 124.122 120.570 0.430 0.000 2.769 118 I HA 0.448 4.618 4.170 0.000 0.000 0.298 118 I C 0.346 176.483 176.117 0.033 0.000 1.128 118 I CA -0.089 61.374 61.300 0.273 0.000 1.031 118 I CB 1.810 39.952 38.000 0.236 0.000 1.235 118 I HN 0.488 nan 8.210 nan 0.000 0.423 119 T N 3.484 117.957 114.554 -0.135 0.000 2.898 119 T HA 0.269 4.619 4.350 0.000 0.000 0.301 119 T C 1.321 175.860 174.700 -0.267 0.000 1.049 119 T CA -0.317 61.533 62.100 -0.417 0.000 1.095 119 T CB 1.022 69.737 68.868 -0.254 0.000 0.976 119 T HN 0.524 nan 8.240 nan 0.000 0.539 120 I N 1.776 122.179 120.570 -0.279 0.000 2.179 120 I HA -0.167 4.003 4.170 0.000 0.000 0.242 120 I C 2.763 178.781 176.117 -0.164 0.000 1.088 120 I CA 1.632 62.828 61.300 -0.174 0.000 1.357 120 I CB -0.543 37.378 38.000 -0.133 0.000 1.051 120 I HN 0.753 nan 8.210 nan 0.000 0.409 121 V N -2.717 117.108 119.914 -0.148 0.000 2.515 121 V HA -0.222 3.898 4.120 0.000 0.000 0.250 121 V C 2.398 178.407 176.094 -0.141 0.000 1.058 121 V CA 2.144 64.368 62.300 -0.126 0.000 1.064 121 V CB -0.747 31.018 31.823 -0.096 0.000 0.675 121 V HN 0.350 nan 8.190 nan 0.000 0.461 122 S N 0.503 116.115 115.700 -0.145 0.000 2.368 122 S HA -0.022 4.449 4.470 0.000 0.000 0.224 122 S C 2.160 176.613 174.600 -0.245 0.000 1.029 122 S CA 1.551 59.665 58.200 -0.143 0.000 0.988 122 S CB -0.516 62.628 63.200 -0.093 0.000 0.838 122 S HN 0.959 nan 8.310 nan 0.000 0.462 123 A N 1.555 124.177 122.820 -0.329 0.000 1.873 123 A HA 0.060 4.380 4.320 0.000 0.000 0.215 123 A C 2.163 179.393 177.584 -0.589 0.000 1.186 123 A CA 1.312 52.939 52.037 -0.684 0.000 0.616 123 A CB -0.825 17.845 19.000 -0.551 0.000 0.823 123 A HN 0.553 nan 8.150 nan 0.000 0.442 124 L N -0.765 120.261 121.223 -0.327 0.000 2.083 124 L HA -0.206 4.134 4.340 0.000 0.000 0.209 124 L C 3.096 179.838 176.870 -0.213 0.000 1.083 124 L CA 1.072 55.776 54.840 -0.227 0.000 0.752 124 L CB -0.647 41.328 42.059 -0.140 0.000 0.899 124 L HN 0.458 nan 8.230 nan 0.000 0.433 125 A N 0.256 122.963 122.820 -0.189 0.000 1.933 125 A HA -0.206 4.114 4.320 0.000 0.000 0.218 125 A C 2.387 179.879 177.584 -0.153 0.000 1.175 125 A CA 1.495 53.449 52.037 -0.138 0.000 0.628 125 A CB -0.426 18.511 19.000 -0.106 0.000 0.814 125 A HN 0.342 nan 8.150 nan 0.000 0.444 126 R N -0.493 119.878 120.500 -0.215 0.000 2.073 126 R HA -0.080 4.260 4.340 0.000 0.000 0.229 126 R C 2.200 178.388 176.300 -0.186 0.000 1.120 126 R CA 1.485 57.481 56.100 -0.172 0.000 0.967 126 R CB -0.662 29.535 30.300 -0.172 0.000 0.862 126 R HN 0.589 nan 8.270 nan 0.000 0.436 127 V N -0.081 119.649 119.914 -0.308 0.000 2.427 127 V HA -0.180 3.940 4.120 0.000 0.000 0.248 127 V C 2.183 177.929 176.094 -0.579 0.000 1.051 127 V CA 1.745 63.764 62.300 -0.468 0.000 1.048 127 V CB -0.486 30.991 31.823 -0.578 0.000 0.666 127 V HN 0.192 nan 8.190 nan 0.000 0.456 128 K N 0.314 120.517 120.400 -0.330 0.000 2.063 128 K HA -0.227 4.093 4.320 0.000 0.000 0.208 128 K C 2.549 179.134 176.600 -0.025 0.000 1.048 128 K CA 1.897 58.102 56.287 -0.137 0.000 0.928 128 K CB -0.286 32.177 32.500 -0.061 0.000 0.713 128 K HN 0.479 nan 8.250 nan 0.000 0.442 129 R N 0.366 120.840 120.500 -0.044 0.000 2.073 129 R HA -0.135 4.205 4.340 0.000 0.000 0.234 129 R C 1.706 178.053 176.300 0.078 0.000 1.134 129 R CA 2.031 58.144 56.100 0.021 0.000 0.952 129 R CB -0.097 30.200 30.300 -0.005 0.000 0.850 129 R HN 0.299 nan 8.270 nan 0.000 0.433 130 D N -0.391 120.026 120.400 0.029 0.000 2.144 130 D HA -0.152 4.488 4.640 0.000 0.000 0.200 130 D C 1.698 178.185 176.300 0.312 0.000 0.978 130 D CA 0.948 55.020 54.000 0.120 0.000 0.833 130 D CB -0.140 40.685 40.800 0.042 0.000 0.961 130 D HN 0.136 nan 8.370 nan 0.000 0.470 131 F N 1.653 121.637 119.950 0.057 0.000 2.171 131 F HA -0.057 4.470 4.527 0.000 0.000 0.300 131 F C 2.318 178.160 175.800 0.070 0.000 1.090 131 F CA 0.656 58.679 58.000 0.038 0.000 1.293 131 F CB -0.801 38.170 39.000 -0.048 0.000 1.013 131 F HN 0.057 nan 8.300 nan 0.000 0.486 132 E N -1.216 119.145 120.200 0.269 0.000 2.072 132 E HA -0.260 4.090 4.350 0.000 0.000 0.191 132 E C 2.057 178.748 176.600 0.152 0.000 0.985 132 E CA 1.323 57.826 56.400 0.172 0.000 0.801 132 E CB -0.557 29.224 29.700 0.134 0.000 0.750 132 E HN 0.497 nan 8.360 nan 0.000 0.452 133 Y N 1.557 121.899 120.300 0.070 0.000 2.145 133 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 133 Y C 1.921 177.822 175.900 0.001 0.000 1.145 133 Y CA 1.376 59.496 58.100 0.033 0.000 1.148 133 Y CB -0.233 38.244 38.460 0.027 0.000 0.981 133 Y HN -0.063 nan 8.280 nan 0.000 0.507 134 L N -0.681 120.581 121.223 0.065 0.000 2.083 134 L HA -0.236 4.104 4.340 0.000 0.000 0.209 134 L C 2.850 179.641 176.870 -0.132 0.000 1.083 134 L CA 1.625 56.367 54.840 -0.163 0.000 0.752 134 L CB -0.808 41.323 42.059 0.119 0.000 0.899 134 L HN 0.292 nan 8.230 nan 0.000 0.433 135 S N -0.578 115.156 115.700 0.057 0.000 2.356 135 S HA -0.213 4.257 4.470 0.000 0.000 0.223 135 S C 2.130 176.737 174.600 0.011 0.000 1.032 135 S CA 2.124 60.380 58.200 0.093 0.000 1.005 135 S CB -0.277 62.967 63.200 0.073 0.000 0.867 135 S HN 0.664 nan 8.310 nan 0.000 0.449 136 T N 0.013 114.527 114.554 -0.066 0.000 2.777 136 T HA 0.002 4.352 4.350 0.000 0.000 0.266 136 T C 2.034 176.653 174.700 -0.135 0.000 1.040 136 T CA 0.653 62.703 62.100 -0.083 0.000 1.141 136 T CB -0.380 68.436 68.868 -0.088 0.000 0.868 136 T HN 0.170 nan 8.240 nan 0.000 0.444 137 R N 0.436 120.757 120.500 -0.298 0.000 2.073 137 R HA 0.090 4.430 4.340 0.000 0.000 0.234 137 R C 2.177 178.407 176.300 -0.116 0.000 1.134 137 R CA 1.069 56.994 56.100 -0.291 0.000 0.952 137 R CB -1.223 28.755 30.300 -0.537 0.000 0.850 137 R HN 0.472 nan 8.270 nan 0.000 0.433 138 F N 0.968 120.820 119.950 -0.162 0.000 2.171 138 F HA -0.105 4.422 4.527 0.000 0.000 0.300 138 F C 2.586 178.339 175.800 -0.078 0.000 1.090 138 F CA 1.034 58.905 58.000 -0.216 0.000 1.293 138 F CB -0.686 38.144 39.000 -0.284 0.000 1.013 138 F HN -0.044 nan 8.300 nan 0.000 0.486 139 S N -0.448 115.320 115.700 0.114 0.000 2.382 139 S HA -0.225 4.245 4.470 0.000 0.000 0.228 139 S C 1.941 176.572 174.600 0.053 0.000 1.027 139 S CA 1.179 59.416 58.200 0.061 0.000 0.991 139 S CB -0.374 62.843 63.200 0.028 0.000 0.823 139 S HN 0.490 nan 8.310 nan 0.000 0.469 140 Q N 0.346 120.174 119.800 0.047 0.000 2.084 140 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 140 Q C 2.274 178.314 176.000 0.066 0.000 0.978 140 Q CA 1.645 57.471 55.803 0.038 0.000 0.844 140 Q CB -0.538 28.210 28.738 0.017 0.000 0.898 140 Q HN 0.463 nan 8.270 nan 0.000 0.426 141 T N 1.291 115.923 114.554 0.130 0.000 2.746 141 T HA -0.210 4.141 4.350 0.000 0.000 0.267 141 T C 1.803 176.564 174.700 0.103 0.000 1.039 141 T CA 1.595 63.789 62.100 0.157 0.000 1.142 141 T CB -0.245 68.833 68.868 0.350 0.000 0.866 141 T HN 0.346 nan 8.240 nan 0.000 0.444 142 Q N 1.628 121.482 119.800 0.090 0.000 2.124 142 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 142 Q C 2.046 178.063 176.000 0.030 0.000 0.977 142 Q CA 1.625 57.455 55.803 0.045 0.000 0.850 142 Q CB -1.125 27.627 28.738 0.024 0.000 0.901 142 Q HN 0.355 nan 8.270 nan 0.000 0.429 143 V N 0.736 120.668 119.914 0.030 0.000 2.343 143 V HA -0.222 3.898 4.120 0.000 0.000 0.247 143 V C 2.460 178.565 176.094 0.018 0.000 1.051 143 V CA 1.760 64.071 62.300 0.019 0.000 1.036 143 V CB -0.609 31.224 31.823 0.016 0.000 0.654 143 V HN 0.399 nan 8.190 nan 0.000 0.451 144 L N -0.012 121.226 121.223 0.025 0.000 2.012 144 L HA -0.197 4.143 4.340 0.000 0.000 0.210 144 L C 2.746 179.627 176.870 0.018 0.000 1.073 144 L CA 1.797 56.649 54.840 0.020 0.000 0.748 144 L CB -0.803 41.271 42.059 0.024 0.000 0.891 144 L HN 0.374 nan 8.230 nan 0.000 0.431 145 A N -0.213 122.622 122.820 0.024 0.000 1.902 145 A HA -0.180 4.140 4.320 0.000 0.000 0.217 145 A C 2.500 180.090 177.584 0.010 0.000 1.181 145 A CA 1.774 53.822 52.037 0.018 0.000 0.623 145 A CB -0.708 18.306 19.000 0.023 0.000 0.818 145 A HN 0.435 nan 8.150 nan 0.000 0.443 146 A N 0.004 122.830 122.820 0.009 0.000 1.877 146 A HA -0.179 4.141 4.320 0.000 0.000 0.216 146 A C 1.895 179.481 177.584 0.002 0.000 1.186 146 A CA 1.618 53.657 52.037 0.003 0.000 0.620 146 A CB -0.574 18.427 19.000 0.002 0.000 0.822 146 A HN 0.636 nan 8.150 nan 0.000 0.443 147 E N 0.240 120.443 120.200 0.004 0.000 2.268 147 E HA -0.100 4.250 4.350 0.000 0.000 0.195 147 E C 1.876 178.477 176.600 0.002 0.000 0.995 147 E CA 1.187 57.589 56.400 0.003 0.000 0.836 147 E CB -0.141 29.561 29.700 0.003 0.000 0.763 147 E HN 0.757 nan 8.360 nan 0.000 0.491 148 S N -0.939 114.763 115.700 0.003 0.000 2.556 148 S HA 0.255 4.725 4.470 0.000 0.000 0.216 148 S C 1.516 176.117 174.600 0.001 0.000 0.970 148 S CA 0.183 58.385 58.200 0.002 0.000 0.912 148 S CB 0.691 63.893 63.200 0.004 0.000 0.790 148 S HN 0.325 nan 8.310 nan 0.000 0.504 149 G N 1.670 110.471 108.800 0.001 0.000 2.143 149 G HA2 -0.255 3.706 3.960 0.000 0.000 0.249 149 G HA3 -0.255 3.706 3.960 0.000 0.000 0.249 149 G C -0.106 174.794 174.900 -0.001 0.000 0.981 149 G CA 0.154 45.254 45.100 -0.001 0.000 0.665 149 G HN 0.593 nan 8.290 nan 0.000 0.528 150 D N 1.007 121.408 120.400 0.001 0.000 2.600 150 D HA 0.575 5.215 4.640 0.000 0.000 0.226 150 D C 1.735 178.035 176.300 -0.001 0.000 1.119 150 D CA 0.663 54.663 54.000 0.001 0.000 1.051 150 D CB 0.041 40.844 40.800 0.006 0.000 1.106 150 D HN 0.460 nan 8.370 nan 0.000 0.491 151 A N 2.420 125.238 122.820 -0.004 0.000 1.883 151 A HA -0.181 4.139 4.320 0.000 0.000 0.217 151 A C 2.338 179.915 177.584 -0.010 0.000 1.186 151 A CA 1.351 53.383 52.037 -0.008 0.000 0.624 151 A CB -0.488 18.507 19.000 -0.009 0.000 0.822 151 A HN 0.424 nan 8.150 nan 0.000 0.444 152 V N -0.380 119.529 119.914 -0.009 0.000 2.255 152 V HA -0.258 3.862 4.120 0.000 0.000 0.247 152 V C 2.761 178.847 176.094 -0.013 0.000 1.051 152 V CA 2.577 64.870 62.300 -0.012 0.000 1.018 152 V CB -1.335 30.481 31.823 -0.010 0.000 0.641 152 V HN 0.620 nan 8.190 nan 0.000 0.445 153 T N -0.629 113.923 114.554 -0.004 0.000 2.788 153 T HA -0.223 4.127 4.350 0.000 0.000 0.268 153 T C 1.791 176.490 174.700 -0.002 0.000 1.044 153 T CA 1.661 63.763 62.100 0.004 0.000 1.139 153 T CB -0.414 68.465 68.868 0.020 0.000 0.867 153 T HN 0.551 nan 8.240 nan 0.000 0.454 154 D N 1.085 121.482 120.400 -0.004 0.000 2.092 154 D HA -0.086 4.554 4.640 0.000 0.000 0.193 154 D C 2.441 178.723 176.300 -0.030 0.000 0.994 154 D CA 1.686 55.680 54.000 -0.010 0.000 0.828 154 D CB -0.795 40.000 40.800 -0.009 0.000 0.963 154 D HN 0.419 nan 8.370 nan 0.000 0.450 155 G N 0.675 109.456 108.800 -0.031 0.000 2.440 155 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 155 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 155 G C 2.083 176.946 174.900 -0.061 0.000 1.154 155 G CA 0.829 45.904 45.100 -0.043 0.000 0.767 155 G HN 0.391 nan 8.290 nan 0.000 0.552 156 I N 0.116 120.651 120.570 -0.058 0.000 2.142 156 I HA -0.160 4.010 4.170 0.000 0.000 0.240 156 I C 2.574 178.609 176.117 -0.137 0.000 1.078 156 I CA 0.781 62.033 61.300 -0.081 0.000 1.343 156 I CB -0.182 37.784 38.000 -0.057 0.000 1.046 156 I HN 0.086 nan 8.210 nan 0.000 0.405 157 I N 0.424 120.918 120.570 -0.126 0.000 2.226 157 I HA -0.252 3.919 4.170 0.000 0.000 0.245 157 I C 2.547 178.529 176.117 -0.226 0.000 1.100 157 I CA 1.726 62.897 61.300 -0.214 0.000 1.374 157 I CB -0.787 37.164 38.000 -0.081 0.000 1.057 157 I HN 0.160 nan 8.210 nan 0.000 0.413 158 T N 0.094 114.569 114.554 -0.132 0.000 2.759 158 T HA -0.184 4.166 4.350 0.000 0.000 0.269 158 T C 1.560 176.179 174.700 -0.135 0.000 1.042 158 T CA 1.622 63.654 62.100 -0.113 0.000 1.140 158 T CB -0.326 68.499 68.868 -0.071 0.000 0.864 158 T HN 0.294 nan 8.240 nan 0.000 0.455 159 D N 0.893 121.211 120.400 -0.136 0.000 2.117 159 D HA -0.012 4.628 4.640 0.000 0.000 0.197 159 D C 2.038 178.232 176.300 -0.176 0.000 0.987 159 D CA 0.779 54.701 54.000 -0.130 0.000 0.829 159 D CB -0.331 40.403 40.800 -0.110 0.000 0.961 159 D HN 0.376 nan 8.370 nan 0.000 0.460 160 I N 0.142 120.554 120.570 -0.265 0.000 2.252 160 I HA -0.218 3.952 4.170 0.000 0.000 0.245 160 I C 2.127 178.035 176.117 -0.348 0.000 1.102 160 I CA 0.311 61.390 61.300 -0.368 0.000 1.385 160 I CB -0.029 37.587 38.000 -0.639 0.000 1.064 160 I HN 0.007 nan 8.210 nan 0.000 0.414 161 L N 0.822 121.857 121.223 -0.313 0.000 2.079 161 L HA -0.204 4.136 4.340 0.000 0.000 0.210 161 L C 2.590 179.380 176.870 -0.133 0.000 1.081 161 L CA 1.712 56.436 54.840 -0.193 0.000 0.752 161 L CB -1.050 40.932 42.059 -0.129 0.000 0.896 161 L HN 0.185 nan 8.230 nan 0.000 0.433 162 R N -0.878 119.547 120.500 -0.125 0.000 2.073 162 R HA -0.171 4.169 4.340 0.000 0.000 0.234 162 R C 2.253 178.503 176.300 -0.084 0.000 1.134 162 R CA 2.059 58.107 56.100 -0.088 0.000 0.952 162 R CB -0.282 29.971 30.300 -0.078 0.000 0.850 162 R HN 0.570 nan 8.270 nan 0.000 0.433 163 T N -0.982 113.503 114.554 -0.114 0.000 2.867 163 T HA -0.077 4.273 4.350 0.000 0.000 0.268 163 T C 2.054 176.660 174.700 -0.157 0.000 1.057 163 T CA 0.987 63.023 62.100 -0.108 0.000 1.136 163 T CB -0.265 68.530 68.868 -0.122 0.000 0.874 163 T HN 0.203 nan 8.240 nan 0.000 0.466 164 L N 0.890 121.983 121.223 -0.217 0.000 2.056 164 L HA 0.111 4.451 4.340 0.000 0.000 0.207 164 L C 3.193 179.996 176.870 -0.112 0.000 1.078 164 L CA 1.394 56.065 54.840 -0.281 0.000 0.749 164 L CB -1.049 40.875 42.059 -0.224 0.000 0.901 164 L HN 0.500 nan 8.230 nan 0.000 0.433 165 G N -0.137 108.636 108.800 -0.046 0.000 2.440 165 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 165 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 165 G C 1.667 176.634 174.900 0.112 0.000 1.154 165 G CA 1.001 46.118 45.100 0.029 0.000 0.767 165 G HN 0.287 nan 8.290 nan 0.000 0.552 166 K N 0.468 120.928 120.400 0.100 0.000 2.057 166 K HA 0.116 4.436 4.320 0.000 0.000 0.206 166 K C 2.784 179.547 176.600 0.270 0.000 1.050 166 K CA 1.244 57.670 56.287 0.232 0.000 0.935 166 K CB -0.303 32.294 32.500 0.161 0.000 0.715 166 K HN 0.201 nan 8.250 nan 0.000 0.439 167 A N 1.133 124.033 122.820 0.135 0.000 1.898 167 A HA -0.099 4.221 4.320 0.000 0.000 0.216 167 A C 2.078 179.781 177.584 0.198 0.000 1.181 167 A CA 1.345 53.478 52.037 0.161 0.000 0.620 167 A CB -0.544 18.442 19.000 -0.025 0.000 0.819 167 A HN 0.341 nan 8.150 nan 0.000 0.442 168 I N -2.163 118.518 120.570 0.185 0.000 2.226 168 I HA -0.268 3.902 4.170 0.000 0.000 0.245 168 I C 2.422 178.649 176.117 0.184 0.000 1.100 168 I CA 1.639 63.057 61.300 0.198 0.000 1.374 168 I CB -0.330 37.773 38.000 0.172 0.000 1.057 168 I HN 0.755 nan 8.210 nan 0.000 0.413 169 W N 1.622 122.954 121.300 0.054 0.000 2.355 169 W HA -0.207 4.453 4.660 0.000 0.000 0.309 169 W C 2.343 178.892 176.519 0.049 0.000 1.206 169 W CA 1.429 58.798 57.345 0.040 0.000 1.284 169 W CB -0.344 29.131 29.460 0.025 0.000 1.145 169 W HN -0.026 nan 8.180 nan 0.000 0.502 170 M N 0.091 119.473 119.600 -0.364 0.000 2.117 170 M HA -0.208 4.272 4.480 0.000 0.000 0.262 170 M C 2.220 178.333 176.300 -0.312 0.000 1.065 170 M CA 1.684 56.621 55.300 -0.604 0.000 1.114 170 M CB -0.859 31.566 32.600 -0.292 0.000 1.361 170 M HN 0.082 nan 8.290 nan 0.000 0.408 171 L N -0.540 120.626 121.223 -0.095 0.000 2.046 171 L HA -0.138 4.202 4.340 0.000 0.000 0.208 171 L C 2.667 179.482 176.870 -0.091 0.000 1.077 171 L CA 1.339 56.150 54.840 -0.048 0.000 0.747 171 L CB -1.179 40.896 42.059 0.026 0.000 0.896 171 L HN 0.398 nan 8.230 nan 0.000 0.432 172 G N -0.549 108.200 108.800 -0.086 0.000 2.418 172 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 172 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 172 G C 1.743 176.577 174.900 -0.110 0.000 1.158 172 G CA 0.799 45.863 45.100 -0.061 0.000 0.771 172 G HN 0.476 nan 8.290 nan 0.000 0.545 173 A N 0.451 123.128 122.820 -0.238 0.000 1.930 173 A HA -0.000 4.320 4.320 0.000 0.000 0.217 173 A C 2.595 180.078 177.584 -0.168 0.000 1.175 173 A CA 2.530 54.426 52.037 -0.236 0.000 0.627 173 A CB -0.898 17.827 19.000 -0.457 0.000 0.815 173 A HN 0.534 nan 8.150 nan 0.000 0.443 174 T N -2.159 112.291 114.554 -0.173 0.000 3.023 174 T HA 0.113 4.463 4.350 0.000 0.000 0.266 174 T C 1.598 176.243 174.700 -0.090 0.000 1.093 174 T CA 1.139 63.164 62.100 -0.124 0.000 1.129 174 T CB -0.308 68.487 68.868 -0.122 0.000 0.899 174 T HN 0.286 nan 8.240 nan 0.000 0.491 175 L N -0.053 121.120 121.223 -0.083 0.000 2.477 175 L HA 0.338 4.678 4.340 0.000 0.000 0.220 175 L C 1.397 178.238 176.870 -0.049 0.000 1.106 175 L CA -0.120 54.681 54.840 -0.065 0.000 0.851 175 L CB -0.169 41.853 42.059 -0.062 0.000 0.994 175 L HN 0.194 nan 8.230 nan 0.000 0.462 176 K N 1.682 122.055 120.400 -0.046 0.000 2.484 176 K HA 0.242 4.562 4.320 0.000 0.000 0.280 176 K C -0.056 176.529 176.600 -0.025 0.000 1.013 176 K CA 0.016 56.286 56.287 -0.028 0.000 1.029 176 K CB 0.740 33.227 32.500 -0.021 0.000 0.902 176 K HN 0.081 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.810 122.820 -0.016 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486