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 3e90_1_D DATA FIRST_RESID 1 DATA SEQUENCE GGVLWXXXXX XXYKKGDTTT GVYRIMTRGL LGSYQAGAGV MVEGVFHTLW DATA SEQUENCE HTTKGAALMS GEGRLDPYWG SVKEDRLCYG GPWKLQHKWN GQDEVQMIVV DATA SEQUENCE EPGKNVKNVR TKPGVFKTPE GEIGAVTLDF PTGTSGSPIV DKNGDVIGLY DATA SEQUENCE GNGVIMPNGS YISAIVQGKR MDEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.850 174.900 -0.084 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 2 G N 0.983 109.802 108.800 0.032 0.000 2.347 2 G HA2 0.562 4.520 3.960 -0.002 0.000 0.314 2 G HA3 0.562 4.520 3.960 -0.002 0.000 0.314 2 G C -0.441 174.429 174.900 -0.051 0.000 1.126 2 G CA -0.234 44.909 45.100 0.072 0.000 0.929 2 G HN 0.459 nan 8.290 nan 0.000 0.441 3 V N 2.956 122.630 119.914 -0.401 0.000 2.607 3 V HA 0.361 4.479 4.120 -0.002 0.000 0.289 3 V C -0.067 175.861 176.094 -0.276 0.000 1.053 3 V CA -0.632 61.452 62.300 -0.361 0.000 0.996 3 V CB 1.515 33.029 31.823 -0.516 0.000 0.995 3 V HN 0.583 nan 8.190 nan 0.000 0.476 4 L N 5.211 126.367 121.223 -0.112 0.000 2.342 4 L HA 0.591 4.930 4.340 -0.002 0.000 0.276 4 L C -0.694 176.149 176.870 -0.045 0.000 0.997 4 L CA -0.170 54.700 54.840 0.051 0.000 0.838 4 L CB 1.013 43.124 42.059 0.086 0.000 1.224 4 L HN 0.648 nan 8.230 nan 0.000 0.416 14 K N 3.160 123.573 120.400 0.022 0.000 2.298 14 K HA 0.369 4.688 4.320 -0.002 0.000 0.280 14 K C -0.355 176.241 176.600 -0.007 0.000 1.032 14 K CA -0.701 55.565 56.287 -0.034 0.000 0.958 14 K CB 0.873 33.362 32.500 -0.018 0.000 0.978 14 K HN 0.741 nan 8.250 nan 0.000 0.472 15 K N 2.436 122.813 120.400 -0.039 0.000 2.368 15 K HA 0.182 4.501 4.320 -0.002 0.000 0.282 15 K C -0.080 176.505 176.600 -0.024 0.000 1.035 15 K CA -0.044 56.232 56.287 -0.017 0.000 0.973 15 K CB 0.994 33.475 32.500 -0.032 0.000 0.957 15 K HN 0.713 nan 8.250 nan 0.000 0.474 16 G N 2.572 111.354 108.800 -0.030 0.000 2.599 16 G HA2 0.013 3.972 3.960 -0.002 0.000 0.264 16 G HA3 0.013 3.972 3.960 -0.002 0.000 0.264 16 G C -0.738 174.125 174.900 -0.062 0.000 1.200 16 G CA -0.578 44.488 45.100 -0.057 0.000 0.896 16 G HN 0.810 nan 8.290 nan 0.000 0.536 17 D N -0.838 119.525 120.400 -0.061 0.000 2.493 17 D HA 0.050 4.688 4.640 -0.002 0.000 0.240 17 D C 0.930 177.193 176.300 -0.061 0.000 1.142 17 D CA 0.617 54.595 54.000 -0.037 0.000 0.872 17 D CB 0.769 41.565 40.800 -0.006 0.000 1.173 17 D HN 0.330 nan 8.370 nan 0.000 0.467 18 T N -0.199 114.339 114.554 -0.027 0.000 3.415 18 T HA 0.162 4.510 4.350 -0.002 0.000 0.282 18 T C 0.217 174.942 174.700 0.042 0.000 1.007 18 T CA -0.669 61.411 62.100 -0.033 0.000 0.958 18 T CB -0.242 68.607 68.868 -0.032 0.000 1.171 18 T HN 0.194 nan 8.240 nan 0.000 0.500 19 T N 3.607 118.224 114.554 0.105 0.000 2.902 19 T HA 0.196 4.545 4.350 -0.002 0.000 0.301 19 T C 0.635 175.451 174.700 0.193 0.000 1.012 19 T CA 0.208 62.382 62.100 0.124 0.000 1.151 19 T CB 0.572 69.505 68.868 0.109 0.000 0.946 19 T HN 0.423 nan 8.240 nan 0.000 0.542 20 T N 3.254 117.881 114.554 0.122 0.000 2.937 20 T HA 0.470 4.819 4.350 -0.002 0.000 0.316 20 T C 0.839 175.631 174.700 0.154 0.000 1.079 20 T CA 0.536 62.715 62.100 0.133 0.000 1.131 20 T CB 0.256 69.163 68.868 0.066 0.000 1.000 20 T HN 1.041 nan 8.240 nan 0.000 0.549 21 G N 0.686 109.605 108.800 0.198 0.000 2.369 21 G HA2 0.283 4.242 3.960 -0.002 0.000 0.295 21 G HA3 0.283 4.242 3.960 -0.002 0.000 0.295 21 G C -1.520 173.518 174.900 0.230 0.000 1.298 21 G CA -0.875 44.295 45.100 0.117 0.000 0.940 21 G HN 0.727 nan 8.290 nan 0.000 0.536 22 V N 0.548 120.500 119.914 0.062 0.000 2.472 22 V HA 0.748 4.866 4.120 -0.002 0.000 0.290 22 V C -0.616 175.519 176.094 0.068 0.000 1.037 22 V CA -0.418 61.969 62.300 0.144 0.000 0.908 22 V CB 0.981 32.823 31.823 0.032 0.000 0.985 22 V HN 0.644 nan 8.190 nan 0.000 0.454 23 Y N 2.504 122.874 120.300 0.115 0.000 2.602 23 Y HA 0.683 5.233 4.550 -0.002 0.000 0.342 23 Y C 0.282 176.227 175.900 0.074 0.000 1.029 23 Y CA -1.293 56.848 58.100 0.068 0.000 1.080 23 Y CB 1.788 40.255 38.460 0.010 0.000 1.284 23 Y HN 0.437 nan 8.280 nan 0.000 0.485 24 R N 1.432 122.041 120.500 0.183 0.000 2.393 24 R HA 0.610 4.948 4.340 -0.002 0.000 0.310 24 R C -1.296 175.052 176.300 0.081 0.000 0.968 24 R CA -0.639 55.525 56.100 0.108 0.000 0.867 24 R CB 1.412 31.739 30.300 0.046 0.000 1.124 24 R HN 0.548 nan 8.270 nan 0.000 0.450 25 I N 4.513 125.127 120.570 0.074 0.000 2.304 25 I HA 0.205 4.374 4.170 -0.002 0.000 0.291 25 I C 0.143 176.243 176.117 -0.028 0.000 1.018 25 I CA -0.257 61.047 61.300 0.007 0.000 1.260 25 I CB 0.829 38.855 38.000 0.043 0.000 1.390 25 I HN 0.338 nan 8.210 nan 0.000 0.475 26 M N 4.388 123.942 119.600 -0.077 0.000 2.613 26 M HA 0.536 5.014 4.480 -0.002 0.000 0.301 26 M C 0.003 176.194 176.300 -0.181 0.000 1.205 26 M CA -0.371 54.861 55.300 -0.114 0.000 0.950 26 M CB 1.597 34.141 32.600 -0.094 0.000 1.585 26 M HN 0.482 nan 8.290 nan 0.000 0.490 27 T N 0.195 114.577 114.554 -0.288 0.000 2.840 27 T HA 0.477 4.825 4.350 -0.002 0.000 0.317 27 T C -1.030 173.454 174.700 -0.361 0.000 1.401 27 T CA -0.756 61.149 62.100 -0.325 0.000 1.028 27 T CB 1.763 70.399 68.868 -0.386 0.000 1.317 27 T HN 0.641 nan 8.240 nan 0.000 0.495 28 R N 0.772 121.135 120.500 -0.228 0.000 2.531 28 R HA 0.636 4.975 4.340 -0.002 0.000 0.273 28 R C 0.296 176.511 176.300 -0.142 0.000 1.070 28 R CA -0.500 55.510 56.100 -0.150 0.000 1.112 28 R CB 1.070 31.322 30.300 -0.080 0.000 1.049 28 R HN 0.712 nan 8.270 nan 0.000 0.508 29 G N 0.553 109.335 108.800 -0.031 0.000 2.660 29 G HA2 0.345 4.304 3.960 -0.002 0.000 0.294 29 G HA3 0.345 4.304 3.960 -0.002 0.000 0.294 29 G C 0.208 175.164 174.900 0.092 0.000 1.369 29 G CA -0.751 44.412 45.100 0.105 0.000 0.912 29 G HN 0.364 nan 8.290 nan 0.000 0.479 30 L N -0.161 121.120 121.223 0.097 0.000 2.081 30 L HA 0.007 4.346 4.340 -0.002 0.000 0.212 30 L C 2.087 178.992 176.870 0.058 0.000 1.080 30 L CA 1.596 56.474 54.840 0.062 0.000 0.754 30 L CB -0.352 41.740 42.059 0.054 0.000 0.893 30 L HN 0.453 nan 8.230 nan 0.000 0.433 31 L N -1.123 120.147 121.223 0.078 0.000 3.062 31 L HA 0.540 4.878 4.340 -0.002 0.000 0.255 31 L C 0.409 177.326 176.870 0.078 0.000 1.274 31 L CA -0.159 54.718 54.840 0.062 0.000 1.047 31 L CB -0.482 41.604 42.059 0.044 0.000 1.402 31 L HN 0.287 nan 8.230 nan 0.000 0.550 32 G N -0.725 108.130 108.800 0.091 0.000 2.357 32 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.643 32 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.643 32 G C -0.953 174.021 174.900 0.122 0.000 1.358 32 G CA -0.920 44.234 45.100 0.091 0.000 0.986 32 G HN -0.053 nan 8.290 nan 0.000 0.620 33 S N 0.073 115.814 115.700 0.067 0.000 2.537 33 S HA 0.804 5.273 4.470 -0.002 0.000 0.275 33 S C -0.405 174.250 174.600 0.092 0.000 1.272 33 S CA 0.158 58.356 58.200 -0.003 0.000 1.050 33 S CB 0.791 63.969 63.200 -0.036 0.000 0.961 33 S HN 1.401 nan 8.310 nan 0.000 0.496 34 Y N -0.164 120.138 120.300 0.003 0.000 2.655 34 Y HA 0.548 5.097 4.550 -0.002 0.000 0.336 34 Y C -0.699 175.207 175.900 0.009 0.000 1.154 34 Y CA -1.425 56.680 58.100 0.007 0.000 1.055 34 Y CB 0.759 39.227 38.460 0.012 0.000 1.295 34 Y HN 0.490 nan 8.280 nan 0.000 0.465 35 Q N 1.103 121.062 119.800 0.265 0.000 2.293 35 Q HA 0.562 4.901 4.340 -0.002 0.000 0.263 35 Q C 0.094 176.249 176.000 0.258 0.000 1.002 35 Q CA 0.363 56.264 55.803 0.163 0.000 0.910 35 Q CB 1.388 30.201 28.738 0.125 0.000 1.185 35 Q HN 0.971 nan 8.270 nan 0.000 0.401 36 A N 3.334 126.231 122.820 0.128 0.000 2.169 36 A HA 0.477 4.796 4.320 -0.002 0.000 0.210 36 A C 0.610 178.265 177.584 0.117 0.000 1.168 36 A CA 0.855 52.986 52.037 0.158 0.000 0.813 36 A CB 0.452 19.484 19.000 0.053 0.000 0.861 36 A HN 0.853 nan 8.150 nan 0.000 0.481 37 G N -2.402 106.454 108.800 0.094 0.000 2.335 37 G HA2 0.625 4.584 3.960 -0.002 0.000 0.291 37 G HA3 0.625 4.584 3.960 -0.002 0.000 0.291 37 G C -1.117 173.844 174.900 0.102 0.000 1.261 37 G CA 0.154 45.307 45.100 0.089 0.000 0.871 37 G HN 1.175 nan 8.290 nan 0.000 0.491 38 A N -1.955 120.933 122.820 0.113 0.000 2.564 38 A HA 1.107 5.425 4.320 -0.002 0.000 0.288 38 A C 0.036 177.711 177.584 0.153 0.000 1.164 38 A CA 0.252 52.380 52.037 0.152 0.000 0.712 38 A CB 1.611 20.678 19.000 0.113 0.000 1.303 38 A HN 2.533 nan 8.150 nan 0.000 0.418 39 G N -1.829 107.097 108.800 0.210 0.000 2.506 39 G HA2 0.637 4.595 3.960 -0.002 0.000 0.292 39 G HA3 0.637 4.595 3.960 -0.002 0.000 0.292 39 G C -1.974 173.009 174.900 0.140 0.000 1.425 39 G CA 0.209 45.271 45.100 -0.062 0.000 0.788 39 G HN 1.857 nan 8.290 nan 0.000 0.490 40 V N 0.217 120.084 119.914 -0.078 0.000 2.638 40 V HA 0.778 4.897 4.120 -0.002 0.000 0.306 40 V C -0.928 175.285 176.094 0.197 0.000 1.052 40 V CA -0.882 61.499 62.300 0.134 0.000 0.885 40 V CB 1.749 33.576 31.823 0.007 0.000 0.999 40 V HN 0.927 nan 8.190 nan 0.000 0.424 41 M N 7.560 127.358 119.600 0.330 0.000 2.080 41 M HA 0.666 5.144 4.480 -0.002 0.000 0.350 41 M C -1.409 174.994 176.300 0.171 0.000 1.173 41 M CA 0.124 55.584 55.300 0.267 0.000 1.052 41 M CB 0.928 33.662 32.600 0.222 0.000 1.577 41 M HN 0.444 nan 8.290 nan 0.000 0.455 42 V N 5.030 125.036 119.914 0.153 0.000 2.686 42 V HA 0.361 4.480 4.120 -0.002 0.000 0.306 42 V C -0.118 176.026 176.094 0.083 0.000 1.065 42 V CA -0.798 61.543 62.300 0.068 0.000 0.894 42 V CB 1.759 33.544 31.823 -0.063 0.000 1.004 42 V HN 0.915 nan 8.190 nan 0.000 0.424 43 E N 3.027 123.253 120.200 0.043 0.000 2.360 43 E HA -0.277 4.072 4.350 -0.002 0.000 0.238 43 E C 1.190 177.800 176.600 0.016 0.000 1.186 43 E CA 0.643 57.058 56.400 0.025 0.000 0.719 43 E CB -1.138 28.571 29.700 0.016 0.000 1.236 43 E HN 1.617 nan 8.360 nan 0.000 0.386 44 G N -1.421 107.393 108.800 0.023 0.000 2.155 44 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 44 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 44 G C 0.205 175.096 174.900 -0.015 0.000 0.983 44 G CA 0.346 45.447 45.100 0.001 0.000 0.676 44 G HN 0.387 nan 8.290 nan 0.000 0.528 45 V N 0.423 120.335 119.914 -0.003 0.000 2.540 45 V HA 0.684 4.802 4.120 -0.002 0.000 0.302 45 V C -0.307 175.726 176.094 -0.101 0.000 1.035 45 V CA -1.104 61.135 62.300 -0.102 0.000 0.873 45 V CB 1.818 33.497 31.823 -0.239 0.000 0.992 45 V HN 0.330 nan 8.190 nan 0.000 0.428 46 F N 4.559 124.344 119.950 -0.274 0.000 2.404 46 F HA 0.668 5.194 4.527 -0.003 0.000 0.345 46 F C -0.030 175.605 175.800 -0.275 0.000 1.110 46 F CA -0.312 57.550 58.000 -0.229 0.000 1.130 46 F CB 0.640 39.462 39.000 -0.296 0.000 1.129 46 F HN 0.575 nan 8.300 nan 0.000 0.500 47 H N 2.547 121.164 119.070 -0.755 0.000 2.524 47 H HA 0.676 5.231 4.556 -0.002 0.000 0.353 47 H C -0.151 174.761 175.328 -0.693 0.000 1.136 47 H CA -0.738 54.956 56.048 -0.588 0.000 1.193 47 H CB 1.997 31.359 29.762 -0.667 0.000 1.558 47 H HN 0.666 nan 8.280 nan 0.000 0.515 48 T N 1.089 115.557 114.554 -0.144 0.000 2.718 48 T HA 0.357 4.706 4.350 -0.002 0.000 0.306 48 T C -1.336 173.457 174.700 0.156 0.000 1.485 48 T CA -0.842 61.209 62.100 -0.083 0.000 0.997 48 T CB 0.730 69.476 68.868 -0.203 0.000 1.504 48 T HN 0.419 nan 8.240 nan 0.000 0.497 49 L N 2.681 123.966 121.223 0.104 0.000 2.417 49 L HA 0.223 4.562 4.340 -0.002 0.000 0.268 49 L C 1.639 178.589 176.870 0.133 0.000 1.158 49 L CA -0.622 54.314 54.840 0.160 0.000 0.819 49 L CB 0.647 42.758 42.059 0.087 0.000 1.112 49 L HN 0.782 nan 8.230 nan 0.000 0.458 50 W N 4.107 125.468 121.300 0.101 0.000 2.338 50 W HA -0.227 4.431 4.660 -0.004 0.000 0.304 50 W C 2.239 178.811 176.519 0.088 0.000 1.212 50 W CA 2.144 59.549 57.345 0.101 0.000 1.264 50 W CB -0.378 29.138 29.460 0.094 0.000 1.142 50 W HN 0.860 nan 8.180 nan 0.000 0.512 51 H N 0.511 119.801 119.070 0.366 0.000 2.545 51 H HA -0.095 4.459 4.556 -0.003 0.000 0.282 51 H C 1.809 177.195 175.328 0.096 0.000 1.020 51 H CA 1.842 58.043 56.048 0.254 0.000 1.243 51 H CB -0.999 28.917 29.762 0.257 0.000 1.377 51 H HN 0.140 nan 8.280 nan 0.000 0.581 52 T N -0.899 113.442 114.554 -0.355 0.000 2.904 52 T HA -0.104 4.244 4.350 -0.002 0.000 0.267 52 T C 1.901 176.549 174.700 -0.086 0.000 1.059 52 T CA 1.754 63.732 62.100 -0.203 0.000 1.137 52 T CB -0.431 68.331 68.868 -0.176 0.000 0.879 52 T HN 0.564 nan 8.240 nan 0.000 0.467 53 T N -2.151 112.319 114.554 -0.140 0.000 2.966 53 T HA 0.301 4.649 4.350 -0.002 0.000 0.254 53 T C 0.655 175.218 174.700 -0.229 0.000 0.961 53 T CA -0.175 61.849 62.100 -0.127 0.000 0.915 53 T CB -0.222 68.608 68.868 -0.063 0.000 1.186 53 T HN 0.391 nan 8.240 nan 0.000 0.505 54 K N 1.453 121.560 120.400 -0.489 0.000 3.016 54 K HA -0.201 4.118 4.320 -0.002 0.000 0.262 54 K C 1.126 177.324 176.600 -0.670 0.000 1.043 54 K CA 0.483 56.316 56.287 -0.757 0.000 0.761 54 K CB -2.094 30.341 32.500 -0.109 0.000 1.230 54 K HN 1.022 nan 8.250 nan 0.000 0.485 55 G N -1.119 107.255 108.800 -0.709 0.000 2.234 55 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.235 55 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.235 55 G C 0.333 175.024 174.900 -0.347 0.000 0.997 55 G CA 0.285 45.052 45.100 -0.554 0.000 0.623 55 G HN 0.975 nan 8.290 nan 0.000 0.514 56 A N 0.730 123.458 122.820 -0.153 0.000 2.587 56 A HA 0.624 4.943 4.320 -0.002 0.000 0.233 56 A C 1.282 178.862 177.584 -0.008 0.000 1.049 56 A CA 1.384 53.379 52.037 -0.069 0.000 0.754 56 A CB 0.018 18.988 19.000 -0.051 0.000 0.977 56 A HN 2.214 nan 8.150 nan 0.000 0.509 57 A N 1.674 124.480 122.820 -0.022 0.000 2.429 57 A HA 0.544 4.862 4.320 -0.002 0.000 0.242 57 A C -0.003 177.571 177.584 -0.015 0.000 1.088 57 A CA 0.102 52.154 52.037 0.025 0.000 0.784 57 A CB 0.019 19.006 19.000 -0.022 0.000 1.038 57 A HN 0.929 nan 8.150 nan 0.000 0.501 58 L N 1.389 122.573 121.223 -0.064 0.000 2.406 58 L HA 0.341 4.680 4.340 -0.002 0.000 0.272 58 L C -0.361 176.392 176.870 -0.196 0.000 0.980 58 L CA -0.151 54.553 54.840 -0.228 0.000 0.831 58 L CB 1.738 43.478 42.059 -0.531 0.000 1.253 58 L HN 0.735 nan 8.230 nan 0.000 0.406 59 M N 2.400 121.900 119.600 -0.167 0.000 2.211 59 M HA 0.240 4.719 4.480 -0.002 0.000 0.356 59 M C 0.057 176.255 176.300 -0.171 0.000 1.216 59 M CA 0.334 55.554 55.300 -0.132 0.000 1.134 59 M CB 1.425 33.968 32.600 -0.096 0.000 1.564 59 M HN 0.495 nan 8.290 nan 0.000 0.463 60 S N 2.345 117.958 115.700 -0.145 0.000 2.775 60 S HA 0.645 5.114 4.470 -0.002 0.000 0.277 60 S C 0.027 174.578 174.600 -0.081 0.000 1.156 60 S CA 0.332 58.444 58.200 -0.147 0.000 1.081 60 S CB 0.632 63.696 63.200 -0.226 0.000 1.054 60 S HN 1.128 nan 8.310 nan 0.000 0.482 61 G N 4.539 113.306 108.800 -0.055 0.000 2.531 61 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.274 61 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.274 61 G C 0.378 175.255 174.900 -0.039 0.000 1.159 61 G CA 0.610 45.688 45.100 -0.037 0.000 0.969 61 G HN 0.664 nan 8.290 nan 0.000 0.554 62 E N 0.984 121.165 120.200 -0.031 0.000 2.452 62 E HA 0.327 4.676 4.350 -0.002 0.000 0.197 62 E C 1.483 178.069 176.600 -0.025 0.000 1.022 62 E CA 0.362 56.746 56.400 -0.026 0.000 0.890 62 E CB 0.252 29.940 29.700 -0.020 0.000 0.918 62 E HN 0.682 nan 8.360 nan 0.000 0.496 63 G N 0.477 109.259 108.800 -0.030 0.000 2.531 63 G HA2 0.450 4.409 3.960 -0.002 0.000 0.313 63 G HA3 0.450 4.409 3.960 -0.002 0.000 0.313 63 G C -0.669 174.213 174.900 -0.029 0.000 1.238 63 G CA -0.503 44.584 45.100 -0.022 0.000 0.994 63 G HN -0.026 nan 8.290 nan 0.000 0.493 64 R N -1.108 119.390 120.500 -0.003 0.000 2.854 64 R HA 0.688 5.026 4.340 -0.002 0.000 0.271 64 R C -1.322 174.984 176.300 0.011 0.000 0.996 64 R CA -0.731 55.365 56.100 -0.007 0.000 0.961 64 R CB 1.490 31.804 30.300 0.024 0.000 1.182 64 R HN 0.382 nan 8.270 nan 0.000 0.479 65 L N 2.310 123.532 121.223 -0.001 0.000 2.385 65 L HA 0.466 4.804 4.340 -0.002 0.000 0.273 65 L C -0.930 176.049 176.870 0.182 0.000 0.990 65 L CA -0.939 53.942 54.840 0.069 0.000 0.821 65 L CB 2.259 44.310 42.059 -0.014 0.000 1.279 65 L HN 0.580 nan 8.230 nan 0.000 0.412 66 D N 3.293 123.780 120.400 0.145 0.000 2.269 66 D HA 0.390 5.028 4.640 -0.002 0.000 0.244 66 D C -2.470 173.646 176.300 -0.307 0.000 0.992 66 D CA -1.175 52.809 54.000 -0.026 0.000 0.894 66 D CB 2.312 43.078 40.800 -0.057 0.000 1.248 66 D HN 0.205 nan 8.370 nan 0.000 0.468 67 P HA -0.028 nan 4.420 nan 0.000 0.268 67 P C -0.339 176.533 177.300 -0.713 0.000 1.205 67 P CA 0.083 62.363 63.100 -1.366 0.000 0.771 67 P CB 1.070 31.466 31.700 -2.173 0.000 0.858 68 Y N 3.244 123.296 120.300 -0.414 0.000 2.506 68 Y HA 0.326 4.876 4.550 -0.000 0.000 0.287 68 Y C 0.125 176.236 175.900 0.351 0.000 1.147 68 Y CA 0.392 58.503 58.100 0.019 0.000 1.241 68 Y CB 0.419 38.934 38.460 0.092 0.000 1.279 68 Y HN 0.451 nan 8.280 nan 0.000 0.527 69 W N 0.309 121.787 121.300 0.297 0.000 3.217 69 W HA 0.564 5.223 4.660 -0.003 0.000 0.323 69 W C -1.133 175.656 176.519 0.449 0.000 1.216 69 W CA -0.417 57.163 57.345 0.391 0.000 1.194 69 W CB 1.551 31.239 29.460 0.379 0.000 1.397 69 W HN 0.260 nan 8.180 nan 0.000 0.537 70 G N 1.447 109.698 108.800 -0.915 0.000 2.623 70 G HA2 0.519 4.478 3.960 -0.002 0.000 0.290 70 G HA3 0.519 4.478 3.960 -0.002 0.000 0.290 70 G C -1.877 172.300 174.900 -1.205 0.000 1.437 70 G CA -0.527 44.119 45.100 -0.756 0.000 0.798 70 G HN 0.791 nan 8.290 nan 0.000 0.488 71 S N -0.203 115.062 115.700 -0.725 0.000 2.706 71 S HA 0.368 4.837 4.470 -0.002 0.000 0.270 71 S C 0.928 175.211 174.600 -0.528 0.000 1.163 71 S CA -0.222 57.621 58.200 -0.594 0.000 1.042 71 S CB 1.432 64.436 63.200 -0.328 0.000 1.079 71 S HN 0.855 nan 8.310 nan 0.000 0.474 72 V N 6.154 125.565 119.914 -0.838 0.000 2.287 72 V HA -0.146 3.972 4.120 -0.002 0.000 0.248 72 V C 2.710 178.588 176.094 -0.360 0.000 1.053 72 V CA 2.371 64.166 62.300 -0.841 0.000 1.027 72 V CB -0.611 30.734 31.823 -0.796 0.000 0.646 72 V HN 0.923 nan 8.190 nan 0.000 0.447 73 K N -0.018 120.225 120.400 -0.263 0.000 2.063 73 K HA -0.206 4.112 4.320 -0.002 0.000 0.208 73 K C 1.956 178.516 176.600 -0.066 0.000 1.048 73 K CA 1.844 58.050 56.287 -0.134 0.000 0.928 73 K CB -0.105 32.332 32.500 -0.105 0.000 0.713 73 K HN 0.534 nan 8.250 nan 0.000 0.442 74 E N 0.177 120.345 120.200 -0.053 0.000 2.478 74 E HA -0.086 4.262 4.350 -0.002 0.000 0.194 74 E C -0.404 176.236 176.600 0.066 0.000 1.045 74 E CA 0.132 56.542 56.400 0.017 0.000 0.868 74 E CB 0.207 29.933 29.700 0.043 0.000 0.885 74 E HN 0.297 nan 8.360 nan 0.000 0.505 75 D N 1.266 121.702 120.400 0.060 0.000 2.689 75 D HA -0.194 4.444 4.640 -0.002 0.000 0.237 75 D C -0.749 175.728 176.300 0.295 0.000 1.148 75 D CA 0.882 55.014 54.000 0.219 0.000 0.656 75 D CB -0.887 40.062 40.800 0.248 0.000 1.050 75 D HN 0.073 nan 8.370 nan 0.000 0.426 76 R N -0.216 120.443 120.500 0.266 0.000 2.628 76 R HA 0.779 5.118 4.340 -0.002 0.000 0.288 76 R C -1.226 175.326 176.300 0.420 0.000 0.980 76 R CA -0.916 55.380 56.100 0.325 0.000 0.891 76 R CB 1.396 31.770 30.300 0.125 0.000 1.188 76 R HN 0.128 nan 8.270 nan 0.000 0.450 77 L N 3.810 125.365 121.223 0.553 0.000 2.482 77 L HA 0.661 4.999 4.340 -0.002 0.000 0.263 77 L C -1.648 175.520 176.870 0.496 0.000 0.957 77 L CA -0.471 54.642 54.840 0.455 0.000 0.836 77 L CB 1.791 43.996 42.059 0.244 0.000 1.324 77 L HN 0.903 nan 8.230 nan 0.000 0.406 78 C N 1.385 120.941 119.300 0.426 0.000 2.797 78 C HA 0.819 5.277 4.460 -0.002 0.000 0.306 78 C C -1.176 173.889 174.990 0.125 0.000 1.207 78 C CA -1.064 58.101 59.018 0.245 0.000 1.507 78 C CB 0.845 28.698 27.740 0.188 0.000 2.028 78 C HN 0.702 nan 8.230 nan 0.000 0.475 79 Y N 1.163 121.442 120.300 -0.034 0.000 2.429 79 Y HA 0.690 5.239 4.550 -0.001 0.000 0.342 79 Y C 1.205 177.082 175.900 -0.039 0.000 1.004 79 Y CA 0.841 58.939 58.100 -0.002 0.000 1.075 79 Y CB 2.033 40.505 38.460 0.020 0.000 1.214 79 Y HN 1.436 nan 8.280 nan 0.000 0.455 80 G N 0.418 109.293 108.800 0.125 0.000 2.195 80 G HA2 0.142 4.100 3.960 -0.002 0.000 0.246 80 G HA3 0.142 4.100 3.960 -0.002 0.000 0.246 80 G C 0.268 175.097 174.900 -0.119 0.000 0.984 80 G CA 0.074 45.192 45.100 0.031 0.000 0.633 80 G HN 1.683 nan 8.290 nan 0.000 0.525 81 G N -1.095 107.516 108.800 -0.315 0.000 2.343 81 G HA2 0.598 4.557 3.960 -0.002 0.000 0.289 81 G HA3 0.598 4.557 3.960 -0.002 0.000 0.289 81 G C -3.182 171.145 174.900 -0.955 0.000 1.295 81 G CA 0.176 44.726 45.100 -0.916 0.000 0.869 81 G HN 0.604 nan 8.290 nan 0.000 0.522 82 P HA 0.104 nan 4.420 nan 0.000 0.270 82 P C 0.071 177.405 177.300 0.055 0.000 1.223 82 P CA -0.164 62.857 63.100 -0.131 0.000 0.785 82 P CB 0.679 32.360 31.700 -0.031 0.000 0.923 83 W N 3.397 124.698 121.300 0.003 0.000 2.443 83 W HA -0.060 4.599 4.660 -0.003 0.000 0.335 83 W C 0.404 177.007 176.519 0.140 0.000 1.382 83 W CA 0.299 57.710 57.345 0.110 0.000 1.305 83 W CB 0.303 29.760 29.460 -0.005 0.000 1.283 83 W HN 0.414 nan 8.180 nan 0.000 0.567 84 K N 5.115 125.538 120.400 0.039 0.000 2.308 84 K HA 0.127 4.445 4.320 -0.002 0.000 0.197 84 K C 0.757 177.249 176.600 -0.179 0.000 1.049 84 K CA 0.293 56.566 56.287 -0.024 0.000 0.991 84 K CB -0.052 32.466 32.500 0.031 0.000 0.836 84 K HN 0.427 nan 8.250 nan 0.000 0.500 85 L N 2.680 123.555 121.223 -0.579 0.000 2.453 85 L HA -0.001 4.338 4.340 -0.002 0.000 0.272 85 L C 1.480 178.424 176.870 0.124 0.000 1.182 85 L CA 0.383 55.041 54.840 -0.303 0.000 0.858 85 L CB 0.290 42.077 42.059 -0.455 0.000 1.120 85 L HN 0.257 nan 8.230 nan 0.000 0.474 86 Q N 0.368 120.229 119.800 0.103 0.000 2.104 86 Q HA 0.104 4.443 4.340 -0.002 0.000 0.240 86 Q C -0.058 175.938 176.000 -0.006 0.000 0.743 86 Q CA -0.510 55.333 55.803 0.067 0.000 0.920 86 Q CB 0.275 28.980 28.738 -0.055 0.000 1.198 86 Q HN 0.613 nan 8.270 nan 0.000 0.465 87 H N 2.219 121.332 119.070 0.073 0.000 3.001 87 H HA 0.201 4.756 4.556 -0.002 0.000 0.334 87 H C -0.492 174.897 175.328 0.102 0.000 1.034 87 H CA 0.602 56.692 56.048 0.071 0.000 1.420 87 H CB 0.624 30.416 29.762 0.051 0.000 1.405 87 H HN -0.018 nan 8.280 nan 0.000 0.593 88 K N 2.245 122.760 120.400 0.192 0.000 2.259 88 K HA 0.077 4.396 4.320 -0.002 0.000 0.249 88 K C -0.553 176.186 176.600 0.231 0.000 0.942 88 K CA -0.909 55.491 56.287 0.189 0.000 0.816 88 K CB 1.854 34.425 32.500 0.118 0.000 1.155 88 K HN 0.584 nan 8.250 nan 0.000 0.428 89 W N 4.250 125.586 121.300 0.060 0.000 2.210 89 W HA -0.006 4.653 4.660 -0.003 0.000 0.330 89 W C 0.950 177.491 176.519 0.036 0.000 1.334 89 W CA -0.107 57.264 57.345 0.044 0.000 1.227 89 W CB 0.396 29.875 29.460 0.032 0.000 1.178 89 W HN 0.659 nan 8.180 nan 0.000 0.560 90 N N 3.410 121.846 118.700 -0.441 0.000 2.461 90 N HA 0.090 4.829 4.740 -0.002 0.000 0.188 90 N C 1.266 176.267 175.510 -0.849 0.000 1.134 90 N CA 0.813 53.572 53.050 -0.484 0.000 0.878 90 N CB 0.005 38.334 38.487 -0.264 0.000 0.972 90 N HN 0.936 nan 8.380 nan 0.000 0.456 91 G N -1.009 106.624 108.800 -1.945 0.000 2.194 91 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.236 91 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.236 91 G C 0.731 174.942 174.900 -1.148 0.000 0.987 91 G CA 0.440 44.382 45.100 -1.929 0.000 0.635 91 G HN 0.387 nan 8.290 nan 0.000 0.520 92 Q N -0.419 118.973 119.800 -0.680 0.000 2.104 92 Q HA 0.143 4.482 4.340 -0.002 0.000 0.240 92 Q C -0.006 176.091 176.000 0.161 0.000 0.743 92 Q CA 0.112 55.870 55.803 -0.074 0.000 0.920 92 Q CB 0.548 29.231 28.738 -0.092 0.000 1.198 92 Q HN 0.495 nan 8.270 nan 0.000 0.465 93 D N 2.484 122.971 120.400 0.145 0.000 2.419 93 D HA 0.016 4.655 4.640 -0.002 0.000 0.236 93 D C -0.025 176.510 176.300 0.392 0.000 1.165 93 D CA 0.787 54.940 54.000 0.255 0.000 0.882 93 D CB 0.692 41.628 40.800 0.227 0.000 1.201 93 D HN -0.043 nan 8.370 nan 0.000 0.443 94 E N 0.029 120.354 120.200 0.208 0.000 2.313 94 E HA 0.429 4.777 4.350 -0.002 0.000 0.272 94 E C -0.306 176.366 176.600 0.119 0.000 1.038 94 E CA -0.792 55.692 56.400 0.140 0.000 0.863 94 E CB 1.466 31.215 29.700 0.081 0.000 1.060 94 E HN 0.279 nan 8.360 nan 0.000 0.402 95 V N -0.550 119.394 119.914 0.050 0.000 3.155 95 V HA 0.513 4.631 4.120 -0.002 0.000 0.313 95 V C -0.974 175.117 176.094 -0.006 0.000 1.162 95 V CA -0.996 61.319 62.300 0.025 0.000 1.048 95 V CB 1.946 33.751 31.823 -0.030 0.000 1.092 95 V HN 0.602 nan 8.190 nan 0.000 0.447 96 Q N 1.639 121.433 119.800 -0.011 0.000 2.337 96 Q HA 0.544 4.883 4.340 -0.002 0.000 0.270 96 Q C -1.056 174.920 176.000 -0.041 0.000 1.043 96 Q CA -0.545 55.244 55.803 -0.023 0.000 0.794 96 Q CB 2.674 31.401 28.738 -0.018 0.000 1.281 96 Q HN 0.884 nan 8.270 nan 0.000 0.446 97 M N 3.889 123.452 119.600 -0.062 0.000 2.144 97 M HA 0.379 4.858 4.480 -0.002 0.000 0.356 97 M C -1.077 175.144 176.300 -0.132 0.000 1.217 97 M CA -0.431 54.808 55.300 -0.102 0.000 1.087 97 M CB 0.551 33.056 32.600 -0.159 0.000 1.609 97 M HN 0.634 nan 8.290 nan 0.000 0.467 98 I N 6.181 126.682 120.570 -0.115 0.000 2.294 98 I HA 0.144 4.313 4.170 -0.002 0.000 0.295 98 I C -0.468 175.536 176.117 -0.188 0.000 1.098 98 I CA -0.652 60.578 61.300 -0.117 0.000 1.277 98 I CB 0.484 38.443 38.000 -0.069 0.000 1.434 98 I HN 0.396 nan 8.210 nan 0.000 0.498 99 V N 7.754 127.498 119.914 -0.283 0.000 2.508 99 V HA 0.056 4.174 4.120 -0.002 0.000 0.281 99 V C 0.456 176.381 176.094 -0.281 0.000 1.041 99 V CA -0.244 61.779 62.300 -0.462 0.000 1.016 99 V CB 1.265 32.629 31.823 -0.766 0.000 0.984 99 V HN 0.424 nan 8.190 nan 0.000 0.478 100 V N 4.956 124.734 119.914 -0.225 0.000 2.260 100 V HA 0.290 4.409 4.120 -0.002 0.000 0.263 100 V C 0.233 176.276 176.094 -0.085 0.000 1.036 100 V CA -0.410 61.828 62.300 -0.105 0.000 0.874 100 V CB 0.605 32.411 31.823 -0.029 0.000 1.116 100 V HN 0.935 nan 8.190 nan 0.000 0.454 101 E N 4.344 124.483 120.200 -0.102 0.000 2.200 101 E HA 0.335 4.684 4.350 -0.002 0.000 0.283 101 E C -2.511 174.100 176.600 0.018 0.000 1.015 101 E CA -2.305 54.078 56.400 -0.027 0.000 0.819 101 E CB 1.548 31.247 29.700 -0.002 0.000 1.081 101 E HN 0.314 nan 8.360 nan 0.000 0.397 102 P HA -0.037 nan 4.420 nan 0.000 0.258 102 P C 0.266 177.593 177.300 0.045 0.000 1.172 102 P CA 1.218 64.352 63.100 0.058 0.000 0.762 102 P CB 0.422 32.170 31.700 0.080 0.000 0.764 103 G N 1.810 110.631 108.800 0.035 0.000 2.184 103 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.264 103 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.264 103 G C 0.132 175.043 174.900 0.019 0.000 0.975 103 G CA -0.028 45.088 45.100 0.027 0.000 0.642 103 G HN 0.481 nan 8.290 nan 0.000 0.536 104 K N 0.490 120.899 120.400 0.015 0.000 2.208 104 K HA 0.349 4.668 4.320 -0.002 0.000 0.247 104 K C 0.035 176.629 176.600 -0.010 0.000 0.953 104 K CA -0.960 55.332 56.287 0.007 0.000 0.837 104 K CB 1.155 33.663 32.500 0.013 0.000 1.131 104 K HN 0.231 nan 8.250 nan 0.000 0.431 105 N N 1.081 119.773 118.700 -0.013 0.000 2.508 105 N HA 0.032 4.771 4.740 -0.002 0.000 0.264 105 N C -0.448 175.038 175.510 -0.039 0.000 1.216 105 N CA -0.182 52.853 53.050 -0.024 0.000 0.943 105 N CB 0.836 39.311 38.487 -0.020 0.000 1.113 105 N HN 0.094 nan 8.380 nan 0.000 0.447 106 V N 2.968 122.852 119.914 -0.050 0.000 2.694 106 V HA -0.014 4.104 4.120 -0.002 0.000 0.306 106 V C 0.451 176.506 176.094 -0.066 0.000 1.054 106 V CA 0.592 62.851 62.300 -0.068 0.000 1.161 106 V CB 0.222 32.005 31.823 -0.067 0.000 0.916 106 V HN 0.775 nan 8.190 nan 0.000 0.490 107 K N 2.825 123.172 120.400 -0.089 0.000 2.546 107 K HA 0.559 4.878 4.320 -0.002 0.000 0.264 107 K C -1.307 175.234 176.600 -0.097 0.000 0.937 107 K CA -0.975 55.269 56.287 -0.073 0.000 0.833 107 K CB 1.626 34.098 32.500 -0.047 0.000 1.378 107 K HN 0.380 nan 8.250 nan 0.000 0.432 108 N N 0.704 119.364 118.700 -0.066 0.000 2.473 108 N HA 0.452 5.190 4.740 -0.002 0.000 0.291 108 N C -1.233 174.254 175.510 -0.038 0.000 1.083 108 N CA -0.639 52.373 53.050 -0.065 0.000 0.951 108 N CB 1.971 40.432 38.487 -0.044 0.000 1.164 108 N HN 0.536 nan 8.380 nan 0.000 0.480 109 V N -0.620 119.273 119.914 -0.034 0.000 2.656 109 V HA 0.617 4.736 4.120 -0.002 0.000 0.307 109 V C -0.138 175.959 176.094 0.005 0.000 1.051 109 V CA -1.078 61.231 62.300 0.014 0.000 0.893 109 V CB 1.776 33.651 31.823 0.088 0.000 0.999 109 V HN 0.593 nan 8.190 nan 0.000 0.426 110 R N 2.295 122.802 120.500 0.013 0.000 2.404 110 R HA 0.763 5.101 4.340 -0.002 0.000 0.291 110 R C -0.546 175.760 176.300 0.010 0.000 1.025 110 R CA 0.123 56.228 56.100 0.009 0.000 0.991 110 R CB 1.524 31.832 30.300 0.013 0.000 1.053 110 R HN 1.072 nan 8.270 nan 0.000 0.479 111 T N 2.356 116.910 114.554 0.000 0.000 2.957 111 T HA 0.157 4.505 4.350 -0.002 0.000 0.336 111 T C -1.841 172.849 174.700 -0.017 0.000 1.462 111 T CA -0.798 61.297 62.100 -0.009 0.000 1.073 111 T CB 1.060 69.915 68.868 -0.022 0.000 1.319 111 T HN 0.602 nan 8.240 nan 0.000 0.485 112 K N 4.100 124.501 120.400 0.002 0.000 2.262 112 K HA 0.533 4.851 4.320 -0.002 0.000 0.282 112 K C -2.371 174.200 176.600 -0.048 0.000 1.066 112 K CA -1.857 54.454 56.287 0.040 0.000 0.901 112 K CB 0.741 33.296 32.500 0.092 0.000 1.089 112 K HN 0.295 nan 8.250 nan 0.000 0.476 113 P HA 0.019 nan 4.420 nan 0.000 0.268 113 P C -0.240 176.924 177.300 -0.226 0.000 1.208 113 P CA -0.219 62.584 63.100 -0.496 0.000 0.777 113 P CB 0.896 31.712 31.700 -1.472 0.000 0.875 114 G N -0.033 108.632 108.800 -0.224 0.000 2.702 114 G HA2 0.586 4.545 3.960 -0.002 0.000 0.254 114 G HA3 0.586 4.545 3.960 -0.002 0.000 0.254 114 G C -1.242 173.639 174.900 -0.032 0.000 1.380 114 G CA -0.555 44.513 45.100 -0.053 0.000 1.042 114 G HN 0.405 nan 8.290 nan 0.000 0.557 115 V N -0.124 119.824 119.914 0.057 0.000 2.760 115 V HA 0.434 4.553 4.120 -0.002 0.000 0.309 115 V C -1.424 174.813 176.094 0.240 0.000 1.077 115 V CA -0.752 61.627 62.300 0.131 0.000 0.910 115 V CB 1.966 33.906 31.823 0.195 0.000 1.008 115 V HN 0.478 nan 8.190 nan 0.000 0.424 116 F N 3.265 123.238 119.950 0.040 0.000 2.361 116 F HA 0.515 5.041 4.527 -0.002 0.000 0.364 116 F C 0.541 176.360 175.800 0.031 0.000 1.120 116 F CA -1.442 56.568 58.000 0.017 0.000 1.102 116 F CB 1.347 40.348 39.000 0.002 0.000 1.183 116 F HN 0.371 nan 8.300 nan 0.000 0.476 117 K N 2.537 123.042 120.400 0.175 0.000 2.264 117 K HA 0.381 4.699 4.320 -0.002 0.000 0.277 117 K C 0.371 176.993 176.600 0.036 0.000 1.067 117 K CA -0.393 55.952 56.287 0.096 0.000 0.900 117 K CB 1.132 33.675 32.500 0.070 0.000 1.124 117 K HN 0.639 nan 8.250 nan 0.000 0.469 118 T N -1.203 113.374 114.554 0.038 0.000 2.940 118 T HA 0.399 4.748 4.350 -0.002 0.000 0.288 118 T C -1.754 172.951 174.700 0.008 0.000 1.045 118 T CA -2.028 60.074 62.100 0.002 0.000 1.018 118 T CB 1.486 70.359 68.868 0.008 0.000 1.151 118 T HN 0.249 nan 8.240 nan 0.000 0.529 119 P HA 0.105 nan 4.420 nan 0.000 0.233 119 P C 0.647 177.950 177.300 0.005 0.000 1.167 119 P CA 0.687 63.787 63.100 -0.001 0.000 0.770 119 P CB 0.259 31.953 31.700 -0.009 0.000 0.837 120 E N -0.253 119.952 120.200 0.009 0.000 2.447 120 E HA 0.305 4.654 4.350 -0.002 0.000 0.195 120 E C 1.102 177.717 176.600 0.024 0.000 1.028 120 E CA 0.479 56.888 56.400 0.014 0.000 0.876 120 E CB 0.210 29.918 29.700 0.013 0.000 0.885 120 E HN 0.306 nan 8.360 nan 0.000 0.500 121 G N -0.372 108.448 108.800 0.034 0.000 2.350 121 G HA2 0.073 4.032 3.960 -0.002 0.000 0.282 121 G HA3 0.073 4.032 3.960 -0.002 0.000 0.282 121 G C -1.541 173.401 174.900 0.069 0.000 1.314 121 G CA -1.053 44.074 45.100 0.045 0.000 0.915 121 G HN -0.032 nan 8.290 nan 0.000 0.499 122 E N -0.587 119.664 120.200 0.084 0.000 2.191 122 E HA 0.767 5.116 4.350 -0.002 0.000 0.274 122 E C -0.162 176.529 176.600 0.153 0.000 0.948 122 E CA -0.393 56.080 56.400 0.122 0.000 0.802 122 E CB 1.938 31.706 29.700 0.115 0.000 1.137 122 E HN 0.593 nan 8.360 nan 0.000 0.397 123 I N 0.795 121.483 120.570 0.196 0.000 2.647 123 I HA 0.459 4.628 4.170 -0.002 0.000 0.295 123 I C 0.516 176.718 176.117 0.142 0.000 1.078 123 I CA -1.398 60.013 61.300 0.185 0.000 1.048 123 I CB 2.305 40.421 38.000 0.193 0.000 1.239 123 I HN 0.511 nan 8.210 nan 0.000 0.421 124 G N 3.440 112.322 108.800 0.137 0.000 2.441 124 G HA2 0.547 4.505 3.960 -0.002 0.000 0.243 124 G HA3 0.547 4.505 3.960 -0.002 0.000 0.243 124 G C -0.521 174.154 174.900 -0.376 0.000 1.281 124 G CA -0.063 44.969 45.100 -0.113 0.000 0.854 124 G HN 0.847 nan 8.290 nan 0.000 0.560 125 A N 1.062 123.554 122.820 -0.546 0.000 2.486 125 A HA 0.743 5.061 4.320 -0.002 0.000 0.300 125 A C -0.430 176.858 177.584 -0.494 0.000 1.048 125 A CA -0.450 51.162 52.037 -0.707 0.000 0.696 125 A CB 1.887 20.129 19.000 -1.263 0.000 1.278 125 A HN 1.933 nan 8.150 nan 0.000 0.405 126 V N -0.519 119.176 119.914 -0.366 0.000 2.555 126 V HA 0.760 4.878 4.120 -0.002 0.000 0.302 126 V C -0.126 175.906 176.094 -0.103 0.000 1.038 126 V CA -0.406 61.776 62.300 -0.197 0.000 0.887 126 V CB 1.386 33.155 31.823 -0.091 0.000 0.991 126 V HN 0.737 nan 8.190 nan 0.000 0.434 127 T N 6.863 121.379 114.554 -0.063 0.000 3.579 127 T HA 0.561 4.910 4.350 -0.002 0.000 0.328 127 T C -0.278 174.454 174.700 0.053 0.000 1.481 127 T CA 0.153 62.245 62.100 -0.012 0.000 1.144 127 T CB -0.884 67.973 68.868 -0.017 0.000 1.205 127 T HN 0.557 nan 8.240 nan 0.000 0.812 128 L N 2.144 123.468 121.223 0.168 0.000 2.376 128 L HA 0.469 4.808 4.340 -0.002 0.000 0.275 128 L C -0.270 176.776 176.870 0.294 0.000 0.987 128 L CA -0.909 54.035 54.840 0.175 0.000 0.828 128 L CB 2.002 44.199 42.059 0.231 0.000 1.249 128 L HN 0.270 nan 8.230 nan 0.000 0.409 129 D N 3.692 124.059 120.400 -0.055 0.000 2.467 129 D HA 0.393 5.032 4.640 -0.002 0.000 0.220 129 D C -1.237 174.833 176.300 -0.384 0.000 1.103 129 D CA 0.009 53.992 54.000 -0.028 0.000 0.886 129 D CB 0.507 41.273 40.800 -0.057 0.000 1.025 129 D HN 0.131 nan 8.370 nan 0.000 0.514 130 F N 3.211 123.271 119.950 0.184 0.000 2.563 130 F HA 0.419 4.944 4.527 -0.002 0.000 0.316 130 F C -1.518 174.339 175.800 0.095 0.000 1.076 130 F CA -1.697 56.356 58.000 0.089 0.000 0.921 130 F CB 1.780 40.776 39.000 -0.006 0.000 1.209 130 F HN 0.152 nan 8.300 nan 0.000 0.462 131 P HA 0.049 nan 4.420 nan 0.000 0.271 131 P C -0.450 176.936 177.300 0.144 0.000 1.233 131 P CA -0.223 62.958 63.100 0.134 0.000 0.789 131 P CB 0.421 32.185 31.700 0.107 0.000 0.951 132 T N 0.412 115.017 114.554 0.086 0.000 2.946 132 T HA 0.324 4.673 4.350 -0.002 0.000 0.311 132 T C 1.370 176.148 174.700 0.130 0.000 1.063 132 T CA 1.520 63.683 62.100 0.104 0.000 1.139 132 T CB -0.178 68.734 68.868 0.073 0.000 0.994 132 T HN 0.848 nan 8.240 nan 0.000 0.547 133 G N 1.847 110.741 108.800 0.157 0.000 2.238 133 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 133 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 133 G C 1.028 176.013 174.900 0.142 0.000 0.996 133 G CA 0.735 45.924 45.100 0.148 0.000 0.632 133 G HN 1.027 nan 8.290 nan 0.000 0.503 134 T N -0.936 113.725 114.554 0.179 0.000 3.065 134 T HA 0.462 4.811 4.350 -0.002 0.000 0.252 134 T C 1.204 176.065 174.700 0.268 0.000 1.099 134 T CA 1.131 63.333 62.100 0.171 0.000 1.063 134 T CB 0.203 69.155 68.868 0.141 0.000 0.948 134 T HN 0.489 nan 8.240 nan 0.000 0.506 135 S N 1.259 117.129 115.700 0.283 0.000 2.546 135 S HA 0.451 4.919 4.470 -0.002 0.000 0.290 135 S C 1.511 176.210 174.600 0.164 0.000 1.290 135 S CA 0.511 58.870 58.200 0.264 0.000 1.069 135 S CB 0.194 63.534 63.200 0.233 0.000 0.846 135 S HN 1.007 nan 8.310 nan 0.000 0.495 136 G N 2.639 111.546 108.800 0.178 0.000 2.231 136 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.206 136 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.206 136 G C 0.195 175.161 174.900 0.110 0.000 0.996 136 G CA -0.131 45.033 45.100 0.107 0.000 0.645 136 G HN 0.695 nan 8.290 nan 0.000 0.498 137 S N 3.516 119.303 115.700 0.145 0.000 2.549 137 S HA 0.446 4.915 4.470 -0.002 0.000 0.286 137 S C -1.644 173.003 174.600 0.077 0.000 1.314 137 S CA 0.039 58.284 58.200 0.075 0.000 1.062 137 S CB 1.366 64.564 63.200 -0.003 0.000 0.865 137 S HN 0.476 nan 8.310 nan 0.000 0.498 138 P HA 0.407 nan 4.420 nan 0.000 0.281 138 P C -0.937 176.370 177.300 0.012 0.000 1.249 138 P CA -0.464 62.653 63.100 0.028 0.000 0.810 138 P CB 0.714 32.416 31.700 0.004 0.000 1.008 139 I N 2.129 122.715 120.570 0.026 0.000 2.404 139 I HA 0.390 4.559 4.170 -0.002 0.000 0.293 139 I C 0.471 176.594 176.117 0.009 0.000 0.992 139 I CA -1.060 60.245 61.300 0.009 0.000 1.149 139 I CB 2.037 40.047 38.000 0.017 0.000 1.315 139 I HN 0.163 nan 8.210 nan 0.000 0.446 140 V N 1.351 121.264 119.914 -0.002 0.000 3.001 140 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 140 V C -0.852 175.253 176.094 0.019 0.000 1.099 140 V CA -0.747 61.554 62.300 0.001 0.000 0.989 140 V CB 1.917 33.727 31.823 -0.021 0.000 1.040 140 V HN 0.783 nan 8.190 nan 0.000 0.434 141 D N 0.859 121.274 120.400 0.026 0.000 2.539 141 D HA 0.367 5.005 4.640 -0.002 0.000 0.276 141 D C 0.769 177.081 176.300 0.020 0.000 1.206 141 D CA -0.645 53.387 54.000 0.054 0.000 1.081 141 D CB 0.796 41.647 40.800 0.084 0.000 1.142 141 D HN 0.510 nan 8.370 nan 0.000 0.595 142 K N -0.934 119.484 120.400 0.030 0.000 2.160 142 K HA -0.111 4.207 4.320 -0.002 0.000 0.206 142 K C 1.221 177.816 176.600 -0.009 0.000 1.047 142 K CA 1.164 57.459 56.287 0.013 0.000 0.930 142 K CB -0.241 32.271 32.500 0.020 0.000 0.720 142 K HN 0.334 nan 8.250 nan 0.000 0.450 143 N N -0.323 118.362 118.700 -0.024 0.000 2.467 143 N HA -0.024 4.715 4.740 -0.002 0.000 0.184 143 N C 0.886 176.354 175.510 -0.071 0.000 1.106 143 N CA 1.051 54.071 53.050 -0.050 0.000 0.892 143 N CB 0.980 39.423 38.487 -0.074 0.000 0.969 143 N HN 0.396 nan 8.380 nan 0.000 0.454 144 G N 1.123 109.885 108.800 -0.063 0.000 2.143 144 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.249 144 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.249 144 G C -0.542 174.295 174.900 -0.105 0.000 0.981 144 G CA -0.131 44.929 45.100 -0.066 0.000 0.665 144 G HN 0.244 nan 8.290 nan 0.000 0.528 145 D N 0.063 120.363 120.400 -0.166 0.000 2.255 145 D HA 0.441 5.080 4.640 -0.002 0.000 0.249 145 D C 0.730 176.959 176.300 -0.118 0.000 1.078 145 D CA -0.247 53.588 54.000 -0.275 0.000 0.896 145 D CB 1.948 42.320 40.800 -0.713 0.000 1.194 145 D HN 0.067 nan 8.370 nan 0.000 0.429 146 V N 3.184 123.057 119.914 -0.068 0.000 2.470 146 V HA 0.065 4.183 4.120 -0.002 0.000 0.276 146 V C 1.523 177.663 176.094 0.077 0.000 1.040 146 V CA -0.075 62.220 62.300 -0.009 0.000 1.008 146 V CB 0.666 32.454 31.823 -0.057 0.000 0.990 146 V HN 0.465 nan 8.190 nan 0.000 0.477 147 I N 1.785 122.414 120.570 0.098 0.000 4.018 147 I HA 0.717 4.886 4.170 -0.002 0.000 0.337 147 I C 0.730 176.942 176.117 0.159 0.000 1.327 147 I CA 0.294 61.690 61.300 0.160 0.000 1.100 147 I CB 0.406 38.514 38.000 0.180 0.000 1.025 147 I HN 0.676 nan 8.210 nan 0.000 0.396 148 G N 1.258 110.138 108.800 0.134 0.000 2.324 148 G HA2 0.395 4.353 3.960 -0.002 0.000 0.293 148 G HA3 0.395 4.353 3.960 -0.002 0.000 0.293 148 G C -1.770 173.219 174.900 0.148 0.000 1.297 148 G CA -0.893 44.308 45.100 0.168 0.000 0.853 148 G HN 0.092 nan 8.290 nan 0.000 0.535 149 L N -0.394 120.941 121.223 0.187 0.000 2.301 149 L HA 0.679 5.018 4.340 -0.002 0.000 0.264 149 L C -0.697 176.308 176.870 0.224 0.000 1.016 149 L CA -1.161 53.794 54.840 0.192 0.000 0.821 149 L CB 2.257 44.443 42.059 0.212 0.000 1.346 149 L HN 0.716 nan 8.230 nan 0.000 0.429 150 Y N -0.281 120.083 120.300 0.107 0.000 2.419 150 Y HA 0.644 5.193 4.550 -0.002 0.000 0.328 150 Y C 0.698 176.724 175.900 0.210 0.000 1.162 150 Y CA 0.400 58.582 58.100 0.136 0.000 1.174 150 Y CB 1.905 40.436 38.460 0.118 0.000 1.228 150 Y HN 0.675 nan 8.280 nan 0.000 0.473 151 G N 3.108 111.563 108.800 -0.576 0.000 2.198 151 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.156 151 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.156 151 G C -1.071 173.873 174.900 0.074 0.000 1.012 151 G CA -0.214 44.739 45.100 -0.246 0.000 0.692 151 G HN 0.753 nan 8.290 nan 0.000 0.492 152 N N 0.098 118.844 118.700 0.077 0.000 2.549 152 N HA 0.653 5.391 4.740 -0.002 0.000 0.281 152 N C 0.413 176.002 175.510 0.131 0.000 1.084 152 N CA 0.872 54.001 53.050 0.131 0.000 0.862 152 N CB 1.263 39.840 38.487 0.150 0.000 1.333 152 N HN 0.759 nan 8.380 nan 0.000 0.523 153 G N 0.510 109.409 108.800 0.164 0.000 2.795 153 G HA2 0.513 4.472 3.960 -0.002 0.000 0.127 153 G HA3 0.513 4.472 3.960 -0.002 0.000 0.127 153 G C -1.410 173.551 174.900 0.101 0.000 1.203 153 G CA 0.179 45.357 45.100 0.130 0.000 1.145 153 G HN 0.857 nan 8.290 nan 0.000 0.580 154 V N -1.807 118.127 119.914 0.033 0.000 3.130 154 V HA 0.833 4.951 4.120 -0.002 0.000 0.310 154 V C -0.997 175.160 176.094 0.106 0.000 1.158 154 V CA -1.167 61.165 62.300 0.053 0.000 1.029 154 V CB 1.904 33.703 31.823 -0.040 0.000 1.057 154 V HN 0.713 nan 8.190 nan 0.000 0.436 155 I N 3.728 124.379 120.570 0.135 0.000 2.382 155 I HA 0.412 4.581 4.170 -0.002 0.000 0.285 155 I C 0.003 176.167 176.117 0.078 0.000 1.007 155 I CA -0.552 60.842 61.300 0.156 0.000 1.142 155 I CB 1.715 39.805 38.000 0.151 0.000 1.289 155 I HN 0.531 nan 8.210 nan 0.000 0.453 156 M N 7.002 126.642 119.600 0.067 0.000 2.232 156 M HA 0.182 4.660 4.480 -0.002 0.000 0.321 156 M C -1.309 175.013 176.300 0.036 0.000 1.101 156 M CA -2.151 53.174 55.300 0.042 0.000 1.181 156 M CB -0.463 32.161 32.600 0.040 0.000 1.432 156 M HN 0.191 nan 8.290 nan 0.000 0.457 157 P HA -0.162 nan 4.420 nan 0.000 0.218 157 P C 0.579 177.891 177.300 0.021 0.000 1.146 157 P CA 1.380 64.491 63.100 0.019 0.000 0.813 157 P CB -0.058 31.650 31.700 0.013 0.000 0.778 158 N N -1.721 116.993 118.700 0.024 0.000 2.398 158 N HA 0.096 4.835 4.740 -0.002 0.000 0.188 158 N C 1.203 176.729 175.510 0.027 0.000 1.122 158 N CA 0.740 53.803 53.050 0.022 0.000 0.866 158 N CB -0.792 37.707 38.487 0.020 0.000 0.970 158 N HN 0.178 nan 8.380 nan 0.000 0.462 159 G N -1.231 107.591 108.800 0.037 0.000 2.194 159 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.236 159 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.236 159 G C -0.227 174.714 174.900 0.068 0.000 0.987 159 G CA 0.156 45.284 45.100 0.046 0.000 0.635 159 G HN 0.395 nan 8.290 nan 0.000 0.520 160 S N 0.603 116.343 115.700 0.067 0.000 2.488 160 S HA 0.472 4.941 4.470 -0.002 0.000 0.278 160 S C -0.199 174.483 174.600 0.136 0.000 1.259 160 S CA -0.347 57.903 58.200 0.084 0.000 1.061 160 S CB 0.756 63.987 63.200 0.051 0.000 0.910 160 S HN 0.513 nan 8.310 nan 0.000 0.491 161 Y N 4.448 124.772 120.300 0.041 0.000 2.304 161 Y HA 0.570 5.118 4.550 -0.003 0.000 0.328 161 Y C -0.468 175.483 175.900 0.086 0.000 1.123 161 Y CA -0.812 57.327 58.100 0.064 0.000 1.218 161 Y CB 0.411 38.915 38.460 0.073 0.000 1.207 161 Y HN 0.519 nan 8.280 nan 0.000 0.495 162 I N 5.243 125.434 120.570 -0.632 0.000 2.499 162 I HA 0.244 4.412 4.170 -0.002 0.000 0.288 162 I C -0.713 174.941 176.117 -0.772 0.000 1.048 162 I CA -0.699 60.316 61.300 -0.474 0.000 1.062 162 I CB 1.886 39.823 38.000 -0.105 0.000 1.238 162 I HN 0.546 nan 8.210 nan 0.000 0.426 163 S N 4.664 120.003 115.700 -0.603 0.000 2.475 163 S HA 0.786 5.255 4.470 -0.002 0.000 0.298 163 S C -0.036 174.325 174.600 -0.399 0.000 1.119 163 S CA -0.453 57.480 58.200 -0.445 0.000 1.085 163 S CB 1.351 64.363 63.200 -0.313 0.000 1.028 163 S HN 0.672 nan 8.310 nan 0.000 0.489 164 A N 4.156 126.811 122.820 -0.275 0.000 2.366 164 A HA 0.507 4.825 4.320 -0.002 0.000 0.249 164 A C 0.094 177.592 177.584 -0.143 0.000 1.084 164 A CA -0.409 51.438 52.037 -0.317 0.000 0.794 164 A CB -0.067 18.962 19.000 0.049 0.000 1.034 164 A HN 0.893 nan 8.150 nan 0.000 0.491 165 I N 2.220 122.711 120.570 -0.133 0.000 2.269 165 I HA 0.088 4.257 4.170 -0.002 0.000 0.293 165 I C -0.444 175.705 176.117 0.052 0.000 1.106 165 I CA -0.248 61.031 61.300 -0.035 0.000 1.248 165 I CB 0.654 38.601 38.000 -0.089 0.000 1.444 165 I HN 0.269 nan 8.210 nan 0.000 0.497 166 V N 6.536 126.510 119.914 0.100 0.000 2.425 166 V HA 0.081 4.200 4.120 -0.002 0.000 0.276 166 V C 0.148 176.357 176.094 0.193 0.000 1.017 166 V CA 0.182 62.567 62.300 0.142 0.000 1.062 166 V CB 0.507 32.435 31.823 0.175 0.000 0.997 166 V HN 0.698 nan 8.190 nan 0.000 0.476 167 Q N 3.959 123.852 119.800 0.154 0.000 2.462 167 Q HA 0.794 5.133 4.340 -0.002 0.000 0.285 167 Q C -0.516 175.506 176.000 0.037 0.000 1.035 167 Q CA 0.068 55.991 55.803 0.199 0.000 0.799 167 Q CB 2.468 31.329 28.738 0.206 0.000 1.452 167 Q HN 0.767 nan 8.270 nan 0.000 0.404 168 G N 1.065 109.855 108.800 -0.016 0.000 2.725 168 G HA2 0.584 4.542 3.960 -0.002 0.000 0.288 168 G HA3 0.584 4.542 3.960 -0.002 0.000 0.288 168 G C -1.368 173.493 174.900 -0.065 0.000 1.399 168 G CA -0.902 44.045 45.100 -0.255 0.000 0.859 168 G HN 0.492 nan 8.290 nan 0.000 0.479 169 K N 0.201 120.534 120.400 -0.111 0.000 2.154 169 K HA 0.323 4.642 4.320 -0.002 0.000 0.264 169 K C 0.520 177.177 176.600 0.096 0.000 1.008 169 K CA -0.534 55.755 56.287 0.003 0.000 0.937 169 K CB 1.485 33.962 32.500 -0.038 0.000 1.002 169 K HN 0.470 nan 8.250 nan 0.000 0.469 170 R N 2.066 122.654 120.500 0.147 0.000 2.623 170 R HA 0.058 4.397 4.340 -0.002 0.000 0.271 170 R C -0.386 175.964 176.300 0.083 0.000 1.043 170 R CA 0.282 56.491 56.100 0.183 0.000 1.083 170 R CB 0.477 30.828 30.300 0.085 0.000 0.974 170 R HN 0.528 nan 8.270 nan 0.000 0.436 171 M N 2.594 122.250 119.600 0.093 0.000 2.423 171 M HA 0.190 4.668 4.480 -0.002 0.000 0.335 171 M C -0.614 175.702 176.300 0.027 0.000 1.177 171 M CA -0.610 54.699 55.300 0.015 0.000 1.038 171 M CB 1.673 34.269 32.600 -0.008 0.000 1.641 171 M HN 0.544 nan 8.290 nan 0.000 0.455 172 D N 2.510 122.922 120.400 0.020 0.000 2.345 172 D HA 0.092 4.731 4.640 -0.002 0.000 0.247 172 D C -0.156 176.170 176.300 0.043 0.000 1.108 172 D CA 0.041 54.057 54.000 0.027 0.000 0.894 172 D CB 0.810 41.625 40.800 0.025 0.000 1.203 172 D HN 0.405 nan 8.370 nan 0.000 0.430 173 E N 2.155 122.372 120.200 0.029 0.000 2.398 173 E HA 0.126 4.475 4.350 -0.002 0.000 0.263 173 E C -1.482 175.160 176.600 0.070 0.000 1.046 173 E CA -0.896 55.521 56.400 0.029 0.000 0.908 173 E CB 0.355 30.058 29.700 0.005 0.000 0.963 173 E HN 0.361 nan 8.360 nan 0.000 0.431 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.176 63.100 0.128 0.000 0.800 174 P CB 0.000 31.822 31.700 0.204 0.000 0.726