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 3aka_1_A DATA FIRST_RESID 5 DATA SEQUENCE EYERRIAARF TTFDQDGNGH IDRSDFSGAA KALLAEFGVA ARSDRGQALY DATA SEQUENCE GGAEALWQGL AGIADRDGDQ RITREEFXXX XVKRLRDKPD RFAEIARPFL DATA SEQUENCE HAALGVADTD GDGAVTVADT ARALTAFGVP EDLARQAAAA LDTDGDGKVG DATA SEQUENCE ETEIVPAFAR YFTVPA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.653 176.600 0.088 0.000 1.382 5 E CA 0.000 56.440 56.400 0.066 0.000 0.976 5 E CB 0.000 29.740 29.700 0.067 0.000 0.812 6 Y N 2.809 123.109 120.300 0.000 0.000 2.097 6 Y HA -0.137 4.460 4.550 0.079 0.000 0.282 6 Y C 1.932 177.836 175.900 0.006 0.000 1.152 6 Y CA 2.634 60.733 58.100 -0.002 0.000 1.136 6 Y CB -0.033 38.424 38.460 -0.004 0.000 0.975 6 Y HN 0.105 nan 8.280 nan 0.000 0.498 7 E N -0.345 119.824 120.200 -0.052 0.000 2.110 7 E HA -0.234 4.165 4.350 0.081 0.000 0.193 7 E C 2.404 178.943 176.600 -0.102 0.000 0.988 7 E CA 0.884 57.210 56.400 -0.123 0.000 0.804 7 E CB -0.205 29.494 29.700 -0.001 0.000 0.745 7 E HN 0.403 nan 8.360 nan 0.000 0.458 8 R N 1.037 121.508 120.500 -0.048 0.000 2.081 8 R HA -0.112 4.276 4.340 0.081 0.000 0.235 8 R C 2.172 178.442 176.300 -0.050 0.000 1.131 8 R CA 1.147 57.230 56.100 -0.029 0.000 0.960 8 R CB 0.036 30.335 30.300 -0.003 0.000 0.856 8 R HN 0.053 nan 8.270 nan 0.000 0.436 9 R N 0.116 120.564 120.500 -0.086 0.000 2.096 9 R HA -0.079 4.310 4.340 0.081 0.000 0.235 9 R C 2.360 178.573 176.300 -0.145 0.000 1.127 9 R CA 1.510 57.543 56.100 -0.111 0.000 0.968 9 R CB -0.279 29.955 30.300 -0.109 0.000 0.861 9 R HN 0.314 nan 8.270 nan 0.000 0.440 10 I N 0.469 120.915 120.570 -0.207 0.000 2.202 10 I HA -0.236 3.983 4.170 0.081 0.000 0.242 10 I C 2.596 178.752 176.117 0.065 0.000 1.091 10 I CA 1.150 62.388 61.300 -0.103 0.000 1.368 10 I CB -0.434 37.439 38.000 -0.211 0.000 1.058 10 I HN 0.174 nan 8.210 nan 0.000 0.410 11 A N 0.841 123.673 122.820 0.020 0.000 1.940 11 A HA -0.195 4.174 4.320 0.081 0.000 0.219 11 A C 2.543 180.185 177.584 0.097 0.000 1.176 11 A CA 1.872 53.957 52.037 0.080 0.000 0.631 11 A CB -0.770 18.251 19.000 0.035 0.000 0.814 11 A HN 0.450 nan 8.150 nan 0.000 0.446 12 A N -0.344 122.498 122.820 0.038 0.000 1.908 12 A HA -0.175 4.193 4.320 0.081 0.000 0.218 12 A C 2.198 179.804 177.584 0.036 0.000 1.181 12 A CA 2.001 54.059 52.037 0.036 0.000 0.627 12 A CB -0.388 18.627 19.000 0.025 0.000 0.818 12 A HN 0.431 nan 8.150 nan 0.000 0.445 13 R N -1.588 118.911 120.500 -0.002 0.000 2.075 13 R HA 0.022 4.411 4.340 0.081 0.000 0.232 13 R C 1.805 178.114 176.300 0.015 0.000 1.126 13 R CA 1.332 57.444 56.100 0.021 0.000 0.963 13 R CB -0.896 29.475 30.300 0.119 0.000 0.858 13 R HN 0.600 nan 8.270 nan 0.000 0.435 14 F N 0.949 120.778 119.950 -0.201 0.000 2.102 14 F HA -0.209 4.364 4.527 0.078 0.000 0.298 14 F C 1.877 177.544 175.800 -0.222 0.000 1.105 14 F CA 1.804 59.508 58.000 -0.493 0.000 1.239 14 F CB -0.581 38.200 39.000 -0.366 0.000 0.991 14 F HN -0.047 nan 8.300 nan 0.000 0.474 15 T N -0.429 114.074 114.554 -0.086 0.000 2.759 15 T HA -0.189 4.210 4.350 0.081 0.000 0.269 15 T C 1.850 176.433 174.700 -0.195 0.000 1.042 15 T CA 1.959 63.986 62.100 -0.122 0.000 1.140 15 T CB -0.622 68.250 68.868 0.006 0.000 0.864 15 T HN 0.334 nan 8.240 nan 0.000 0.455 16 T N 1.618 116.067 114.554 -0.175 0.000 2.720 16 T HA -0.062 4.337 4.350 0.081 0.000 0.268 16 T C 1.506 176.013 174.700 -0.321 0.000 1.037 16 T CA 1.151 63.129 62.100 -0.203 0.000 1.144 16 T CB -0.412 68.381 68.868 -0.126 0.000 0.864 16 T HN 0.305 nan 8.240 nan 0.000 0.444 17 F N 1.186 120.966 119.950 -0.284 0.000 2.234 17 F HA 0.150 4.725 4.527 0.081 0.000 0.296 17 F C 1.497 176.953 175.800 -0.573 0.000 1.089 17 F CA -0.030 57.687 58.000 -0.473 0.000 1.343 17 F CB -0.477 38.282 39.000 -0.401 0.000 1.040 17 F HN 0.035 nan 8.300 nan 0.000 0.498 18 D N 0.621 120.726 120.400 -0.493 0.000 2.671 18 D HA -0.020 4.669 4.640 0.081 0.000 0.228 18 D C 1.485 177.613 176.300 -0.286 0.000 1.102 18 D CA 0.185 53.898 54.000 -0.479 0.000 1.044 18 D CB -0.082 40.286 40.800 -0.720 0.000 1.113 18 D HN 0.139 nan 8.370 nan 0.000 0.480 19 Q N 0.689 120.339 119.800 -0.250 0.000 2.135 19 Q HA -0.160 4.229 4.340 0.081 0.000 0.204 19 Q C 1.024 176.956 176.000 -0.114 0.000 0.981 19 Q CA 1.386 57.092 55.803 -0.162 0.000 0.856 19 Q CB 0.007 28.653 28.738 -0.154 0.000 0.902 19 Q HN 0.633 nan 8.270 nan 0.000 0.425 20 D N -1.649 118.673 120.400 -0.130 0.000 2.340 20 D HA 0.064 4.753 4.640 0.081 0.000 0.220 20 D C 1.066 177.313 176.300 -0.088 0.000 1.039 20 D CA 0.793 54.737 54.000 -0.094 0.000 0.866 20 D CB -0.098 40.648 40.800 -0.091 0.000 0.913 20 D HN 0.254 nan 8.370 nan 0.000 0.523 21 G N 1.645 110.383 108.800 -0.103 0.000 2.155 21 G HA2 -0.385 3.624 3.960 0.081 0.000 0.257 21 G HA3 -0.385 3.624 3.960 0.081 0.000 0.257 21 G C 0.776 175.653 174.900 -0.038 0.000 0.983 21 G CA 0.536 45.602 45.100 -0.057 0.000 0.676 21 G HN 0.592 nan 8.290 nan 0.000 0.528 22 N N 0.340 118.981 118.700 -0.098 0.000 2.383 22 N HA 0.376 5.165 4.740 0.081 0.000 0.192 22 N C 1.666 177.152 175.510 -0.040 0.000 1.141 22 N CA 0.888 53.883 53.050 -0.090 0.000 0.851 22 N CB -0.166 38.230 38.487 -0.152 0.000 0.976 22 N HN 1.628 nan 8.380 nan 0.000 0.465 23 G N -0.323 108.510 108.800 0.054 0.000 2.175 23 G HA2 -0.256 3.753 3.960 0.081 0.000 0.244 23 G HA3 -0.256 3.753 3.960 0.081 0.000 0.244 23 G C -0.288 174.865 174.900 0.420 0.000 0.982 23 G CA 0.471 45.728 45.100 0.261 0.000 0.641 23 G HN 0.947 nan 8.290 nan 0.000 0.527 24 H N -1.477 117.767 119.070 0.289 0.000 2.895 24 H HA 0.761 5.365 4.556 0.080 0.000 0.373 24 H C -0.362 175.058 175.328 0.154 0.000 1.174 24 H CA -1.547 54.684 56.048 0.305 0.000 1.144 24 H CB 1.084 30.963 29.762 0.195 0.000 1.793 24 H HN 0.175 nan 8.280 nan 0.000 0.551 25 I N 2.464 123.202 120.570 0.280 0.000 2.342 25 I HA 0.230 4.449 4.170 0.081 0.000 0.291 25 I C -0.464 175.811 176.117 0.262 0.000 1.010 25 I CA -0.128 61.267 61.300 0.160 0.000 1.308 25 I CB 0.826 38.955 38.000 0.216 0.000 1.400 25 I HN 0.588 nan 8.210 nan 0.000 0.488 26 D N 4.032 124.412 120.400 -0.034 0.000 2.423 26 D HA 0.268 4.956 4.640 0.081 0.000 0.235 26 D C 0.835 176.596 176.300 -0.899 0.000 1.011 26 D CA -0.675 53.092 54.000 -0.387 0.000 0.963 26 D CB 1.878 42.590 40.800 -0.146 0.000 1.349 26 D HN 0.352 nan 8.370 nan 0.000 0.508 27 R N 0.337 119.940 120.500 -1.496 0.000 2.117 27 R HA -0.171 4.218 4.340 0.081 0.000 0.243 27 R C 1.690 177.782 176.300 -0.348 0.000 1.143 27 R CA 2.176 57.573 56.100 -1.172 0.000 0.968 27 R CB -0.054 29.684 30.300 -0.938 0.000 0.863 27 R HN 0.446 nan 8.270 nan 0.000 0.444 28 S N -0.048 115.501 115.700 -0.253 0.000 2.447 28 S HA -0.113 4.405 4.470 0.081 0.000 0.233 28 S C 1.355 175.918 174.600 -0.061 0.000 1.006 28 S CA 1.144 59.287 58.200 -0.095 0.000 0.957 28 S CB -0.105 63.051 63.200 -0.072 0.000 0.773 28 S HN 0.325 nan 8.310 nan 0.000 0.507 29 D N 1.245 121.582 120.400 -0.106 0.000 2.104 29 D HA -0.049 4.640 4.640 0.081 0.000 0.194 29 D C 1.502 177.693 176.300 -0.181 0.000 0.994 29 D CA 1.177 55.079 54.000 -0.163 0.000 0.830 29 D CB -0.359 40.291 40.800 -0.251 0.000 0.959 29 D HN 0.485 nan 8.370 nan 0.000 0.452 30 F N 1.409 121.287 119.950 -0.120 0.000 2.146 30 F HA -0.119 4.459 4.527 0.085 0.000 0.298 30 F C 2.821 178.601 175.800 -0.033 0.000 1.096 30 F CA 0.732 58.669 58.000 -0.104 0.000 1.275 30 F CB -0.394 38.542 39.000 -0.106 0.000 1.008 30 F HN -0.151 nan 8.300 nan 0.000 0.480 31 S N 0.062 115.879 115.700 0.194 0.000 2.370 31 S HA -0.172 4.347 4.470 0.081 0.000 0.226 31 S C 2.448 177.176 174.600 0.212 0.000 1.033 31 S CA 1.291 59.651 58.200 0.266 0.000 1.011 31 S CB -1.184 62.150 63.200 0.223 0.000 0.852 31 S HN 0.519 nan 8.310 nan 0.000 0.457 32 G N 1.275 110.143 108.800 0.113 0.000 2.418 32 G HA2 -0.043 3.966 3.960 0.081 0.000 0.217 32 G HA3 -0.043 3.966 3.960 0.081 0.000 0.217 32 G C 1.555 176.516 174.900 0.102 0.000 1.158 32 G CA 0.896 46.049 45.100 0.088 0.000 0.771 32 G HN 0.584 nan 8.290 nan 0.000 0.545 33 A N 1.215 124.092 122.820 0.094 0.000 1.902 33 A HA 0.269 4.637 4.320 0.081 0.000 0.217 33 A C 2.830 180.608 177.584 0.323 0.000 1.181 33 A CA 2.260 54.431 52.037 0.222 0.000 0.623 33 A CB -0.829 18.210 19.000 0.065 0.000 0.818 33 A HN 0.768 nan 8.150 nan 0.000 0.443 34 A N -0.148 122.778 122.820 0.177 0.000 1.877 34 A HA -0.197 4.171 4.320 0.081 0.000 0.216 34 A C 2.151 179.675 177.584 -0.099 0.000 1.186 34 A CA 2.092 54.128 52.037 -0.002 0.000 0.620 34 A CB -0.520 18.209 19.000 -0.452 0.000 0.822 34 A HN 0.558 nan 8.150 nan 0.000 0.443 35 K N -0.361 120.023 120.400 -0.028 0.000 2.063 35 K HA -0.129 4.240 4.320 0.081 0.000 0.208 35 K C 2.138 178.787 176.600 0.083 0.000 1.048 35 K CA 1.336 57.683 56.287 0.101 0.000 0.928 35 K CB -0.339 32.278 32.500 0.195 0.000 0.713 35 K HN 0.376 nan 8.250 nan 0.000 0.442 36 A N 1.139 124.013 122.820 0.090 0.000 1.902 36 A HA -0.145 4.224 4.320 0.081 0.000 0.217 36 A C 2.047 179.648 177.584 0.028 0.000 1.181 36 A CA 1.318 53.389 52.037 0.057 0.000 0.623 36 A CB -0.578 18.464 19.000 0.070 0.000 0.818 36 A HN 0.389 nan 8.150 nan 0.000 0.443 37 L N -0.271 120.986 121.223 0.058 0.000 2.056 37 L HA -0.071 4.318 4.340 0.081 0.000 0.207 37 L C 2.292 179.241 176.870 0.133 0.000 1.078 37 L CA 1.567 56.431 54.840 0.039 0.000 0.749 37 L CB -0.401 41.684 42.059 0.043 0.000 0.901 37 L HN 0.400 nan 8.230 nan 0.000 0.433 38 L N -0.730 120.544 121.223 0.086 0.000 2.046 38 L HA -0.185 4.203 4.340 0.081 0.000 0.208 38 L C 2.682 179.612 176.870 0.100 0.000 1.077 38 L CA 1.169 56.067 54.840 0.097 0.000 0.747 38 L CB -0.964 41.137 42.059 0.070 0.000 0.896 38 L HN 0.370 nan 8.230 nan 0.000 0.432 39 A N 0.022 122.879 122.820 0.063 0.000 1.902 39 A HA -0.262 4.107 4.320 0.081 0.000 0.217 39 A C 2.195 179.764 177.584 -0.026 0.000 1.181 39 A CA 1.920 53.972 52.037 0.025 0.000 0.623 39 A CB -0.478 18.531 19.000 0.016 0.000 0.818 39 A HN 0.410 nan 8.150 nan 0.000 0.443 40 E N -0.590 119.573 120.200 -0.063 0.000 2.085 40 E HA -0.152 4.247 4.350 0.081 0.000 0.194 40 E C 1.086 177.439 176.600 -0.412 0.000 0.994 40 E CA 1.510 57.757 56.400 -0.255 0.000 0.801 40 E CB -0.416 29.087 29.700 -0.328 0.000 0.743 40 E HN 0.592 nan 8.360 nan 0.000 0.453 41 F N -0.738 119.174 119.950 -0.063 0.000 2.727 41 F HA 0.344 4.920 4.527 0.082 0.000 0.302 41 F C 1.469 177.248 175.800 -0.035 0.000 1.097 41 F CA 0.427 58.394 58.000 -0.054 0.000 1.330 41 F CB 0.679 39.640 39.000 -0.065 0.000 1.084 41 F HN 0.180 nan 8.300 nan 0.000 0.578 42 G N 1.303 110.154 108.800 0.085 0.000 2.249 42 G HA2 -0.259 3.750 3.960 0.081 0.000 0.273 42 G HA3 -0.259 3.750 3.960 0.081 0.000 0.273 42 G C -0.136 174.811 174.900 0.079 0.000 1.036 42 G CA 0.182 45.319 45.100 0.060 0.000 0.824 42 G HN 0.157 nan 8.290 nan 0.000 0.504 43 V N 0.585 120.560 119.914 0.101 0.000 2.407 43 V HA 0.699 4.868 4.120 0.081 0.000 0.278 43 V C 1.025 177.165 176.094 0.077 0.000 1.037 43 V CA -0.426 61.920 62.300 0.077 0.000 0.900 43 V CB 1.313 33.172 31.823 0.061 0.000 0.983 43 V HN 1.072 nan 8.190 nan 0.000 0.459 44 A N 4.114 126.974 122.820 0.067 0.000 2.477 44 A HA 0.548 4.917 4.320 0.081 0.000 0.246 44 A C 1.557 179.205 177.584 0.107 0.000 1.078 44 A CA 0.397 52.480 52.037 0.076 0.000 0.770 44 A CB 0.398 19.432 19.000 0.057 0.000 1.011 44 A HN 1.317 nan 8.150 nan 0.000 0.494 45 A N 2.466 125.370 122.820 0.140 0.000 1.940 45 A HA -0.155 4.213 4.320 0.081 0.000 0.219 45 A C 2.078 179.757 177.584 0.158 0.000 1.176 45 A CA 1.700 53.872 52.037 0.224 0.000 0.631 45 A CB -0.333 18.802 19.000 0.226 0.000 0.814 45 A HN 0.862 nan 8.150 nan 0.000 0.446 46 R N 0.590 121.144 120.500 0.090 0.000 2.307 46 R HA 0.029 4.418 4.340 0.081 0.000 0.199 46 R C 1.041 177.377 176.300 0.059 0.000 1.000 46 R CA 0.510 56.645 56.100 0.059 0.000 1.023 46 R CB -0.208 30.113 30.300 0.035 0.000 0.908 46 R HN 0.675 nan 8.270 nan 0.000 0.473 47 S N 0.284 116.024 115.700 0.067 0.000 2.596 47 S HA -0.010 4.509 4.470 0.081 0.000 0.260 47 S C 0.704 175.338 174.600 0.056 0.000 1.336 47 S CA -0.708 57.523 58.200 0.052 0.000 0.993 47 S CB 0.968 64.197 63.200 0.047 0.000 0.923 47 S HN 0.020 nan 8.310 nan 0.000 0.567 48 D N 1.080 121.505 120.400 0.041 0.000 2.123 48 D HA -0.118 4.571 4.640 0.081 0.000 0.196 48 D C 2.084 178.412 176.300 0.046 0.000 0.992 48 D CA 1.449 55.474 54.000 0.041 0.000 0.833 48 D CB -0.223 40.594 40.800 0.029 0.000 0.954 48 D HN 0.588 nan 8.370 nan 0.000 0.455 49 R N 0.313 120.833 120.500 0.032 0.000 2.115 49 R HA -0.024 4.364 4.340 0.081 0.000 0.230 49 R C 2.433 178.756 176.300 0.039 0.000 1.111 49 R CA 1.039 57.149 56.100 0.016 0.000 0.976 49 R CB -0.372 29.916 30.300 -0.020 0.000 0.870 49 R HN 0.157 nan 8.270 nan 0.000 0.445 50 G N 0.597 109.443 108.800 0.077 0.000 2.404 50 G HA2 -0.240 3.768 3.960 0.081 0.000 0.215 50 G HA3 -0.240 3.768 3.960 0.081 0.000 0.215 50 G C 1.301 176.342 174.900 0.234 0.000 1.174 50 G CA 0.218 45.404 45.100 0.143 0.000 0.780 50 G HN 0.174 nan 8.290 nan 0.000 0.537 51 Q N 0.501 120.414 119.800 0.189 0.000 2.119 51 Q HA 0.022 4.411 4.340 0.081 0.000 0.201 51 Q C 2.914 179.019 176.000 0.175 0.000 0.972 51 Q CA 1.315 57.235 55.803 0.195 0.000 0.847 51 Q CB -0.572 28.234 28.738 0.113 0.000 0.903 51 Q HN 0.459 nan 8.270 nan 0.000 0.433 52 A N 0.627 123.518 122.820 0.119 0.000 1.930 52 A HA -0.131 4.238 4.320 0.081 0.000 0.217 52 A C 2.126 179.776 177.584 0.110 0.000 1.175 52 A CA 1.049 53.145 52.037 0.098 0.000 0.627 52 A CB -0.511 18.529 19.000 0.068 0.000 0.815 52 A HN 0.311 nan 8.150 nan 0.000 0.443 53 L N -1.692 119.582 121.223 0.085 0.000 2.027 53 L HA -0.079 4.310 4.340 0.081 0.000 0.206 53 L C 2.286 179.245 176.870 0.148 0.000 1.074 53 L CA 1.837 56.712 54.840 0.059 0.000 0.745 53 L CB -0.759 41.268 42.059 -0.052 0.000 0.898 53 L HN 0.447 nan 8.230 nan 0.000 0.433 54 Y N -0.086 120.317 120.300 0.171 0.000 2.181 54 Y HA -0.125 4.474 4.550 0.080 0.000 0.288 54 Y C 2.501 178.483 175.900 0.136 0.000 1.146 54 Y CA 1.624 59.819 58.100 0.158 0.000 1.164 54 Y CB -1.168 37.356 38.460 0.107 0.000 0.982 54 Y HN 0.261 nan 8.280 nan 0.000 0.515 55 G N -0.788 108.169 108.800 0.263 0.000 2.418 55 G HA2 -0.211 3.798 3.960 0.081 0.000 0.217 55 G HA3 -0.211 3.798 3.960 0.081 0.000 0.217 55 G C 2.038 177.029 174.900 0.151 0.000 1.158 55 G CA 0.921 46.122 45.100 0.169 0.000 0.771 55 G HN 0.528 nan 8.290 nan 0.000 0.545 56 G N 0.975 109.889 108.800 0.191 0.000 2.402 56 G HA2 0.087 4.096 3.960 0.081 0.000 0.216 56 G HA3 0.087 4.096 3.960 0.081 0.000 0.216 56 G C 2.034 177.077 174.900 0.239 0.000 1.162 56 G CA 1.453 46.686 45.100 0.221 0.000 0.777 56 G HN 0.620 nan 8.290 nan 0.000 0.539 57 A N 0.959 123.959 122.820 0.301 0.000 1.898 57 A HA -0.007 4.362 4.320 0.081 0.000 0.216 57 A C 2.175 179.744 177.584 -0.025 0.000 1.181 57 A CA 2.214 54.279 52.037 0.047 0.000 0.620 57 A CB -0.396 18.699 19.000 0.159 0.000 0.819 57 A HN 0.419 nan 8.150 nan 0.000 0.442 58 E N 0.600 120.849 120.200 0.082 0.000 2.072 58 E HA -0.048 4.351 4.350 0.081 0.000 0.191 58 E C 1.908 178.515 176.600 0.010 0.000 0.985 58 E CA 1.716 58.163 56.400 0.079 0.000 0.801 58 E CB -0.541 29.232 29.700 0.121 0.000 0.750 58 E HN 0.430 nan 8.360 nan 0.000 0.452 59 A N 0.551 123.362 122.820 -0.014 0.000 1.933 59 A HA -0.106 4.263 4.320 0.081 0.000 0.218 59 A C 2.205 179.690 177.584 -0.165 0.000 1.175 59 A CA 1.551 53.549 52.037 -0.066 0.000 0.628 59 A CB -0.789 18.193 19.000 -0.030 0.000 0.814 59 A HN 0.404 nan 8.150 nan 0.000 0.444 60 L N -0.613 120.479 121.223 -0.219 0.000 2.056 60 L HA -0.101 4.288 4.340 0.081 0.000 0.207 60 L C 2.282 178.829 176.870 -0.538 0.000 1.078 60 L CA 2.118 56.762 54.840 -0.327 0.000 0.749 60 L CB -0.842 41.043 42.059 -0.291 0.000 0.901 60 L HN 0.703 nan 8.230 nan 0.000 0.433 61 W N 0.357 121.014 121.300 -1.072 0.000 2.318 61 W HA -0.282 4.440 4.660 0.103 0.000 0.313 61 W C 1.986 178.221 176.519 -0.473 0.000 1.221 61 W CA 1.745 58.409 57.345 -1.135 0.000 1.266 61 W CB -0.242 28.636 29.460 -0.971 0.000 1.150 61 W HN 0.317 nan 8.180 nan 0.000 0.496 62 Q N 0.256 119.668 119.800 -0.647 0.000 2.124 62 Q HA -0.098 4.290 4.340 0.081 0.000 0.202 62 Q C 2.525 178.247 176.000 -0.463 0.000 0.977 62 Q CA 1.882 57.313 55.803 -0.619 0.000 0.850 62 Q CB -1.329 27.243 28.738 -0.276 0.000 0.901 62 Q HN 0.501 nan 8.270 nan 0.000 0.429 63 G N 1.175 109.785 108.800 -0.317 0.000 2.421 63 G HA2 -0.235 3.774 3.960 0.081 0.000 0.216 63 G HA3 -0.235 3.774 3.960 0.081 0.000 0.216 63 G C 1.489 176.306 174.900 -0.137 0.000 1.171 63 G CA 0.788 45.788 45.100 -0.167 0.000 0.775 63 G HN 0.317 nan 8.290 nan 0.000 0.543 64 L N 1.323 122.433 121.223 -0.189 0.000 2.056 64 L HA 0.225 4.613 4.340 0.081 0.000 0.207 64 L C 3.070 179.726 176.870 -0.356 0.000 1.078 64 L CA 2.060 56.785 54.840 -0.192 0.000 0.749 64 L CB -0.760 41.159 42.059 -0.233 0.000 0.901 64 L HN 0.234 nan 8.230 nan 0.000 0.433 65 A N -0.415 122.002 122.820 -0.672 0.000 1.908 65 A HA -0.112 4.257 4.320 0.081 0.000 0.218 65 A C 2.369 179.724 177.584 -0.381 0.000 1.181 65 A CA 1.627 53.243 52.037 -0.702 0.000 0.627 65 A CB -1.670 16.595 19.000 -1.225 0.000 0.818 65 A HN 0.528 nan 8.150 nan 0.000 0.445 66 G N -0.078 108.522 108.800 -0.333 0.000 2.469 66 G HA2 -0.237 3.772 3.960 0.081 0.000 0.220 66 G HA3 -0.237 3.772 3.960 0.081 0.000 0.220 66 G C 1.509 176.320 174.900 -0.149 0.000 1.136 66 G CA 1.308 46.289 45.100 -0.199 0.000 0.759 66 G HN 0.510 nan 8.290 nan 0.000 0.562 67 I N 0.446 120.922 120.570 -0.156 0.000 2.277 67 I HA 0.055 4.274 4.170 0.081 0.000 0.243 67 I C 2.902 178.941 176.117 -0.131 0.000 1.094 67 I CA 1.186 62.405 61.300 -0.136 0.000 1.393 67 I CB 0.058 37.961 38.000 -0.162 0.000 1.078 67 I HN 0.249 nan 8.210 nan 0.000 0.417 68 A N -1.119 121.621 122.820 -0.133 0.000 2.259 68 A HA 0.036 4.405 4.320 0.081 0.000 0.213 68 A C 0.789 178.356 177.584 -0.028 0.000 1.209 68 A CA -0.026 51.966 52.037 -0.076 0.000 0.910 68 A CB 0.011 18.998 19.000 -0.021 0.000 0.946 68 A HN 0.252 nan 8.150 nan 0.000 0.497 69 D N 0.702 121.064 120.400 -0.064 0.000 2.508 69 D HA 0.144 4.832 4.640 0.081 0.000 0.224 69 D C 1.179 177.465 176.300 -0.022 0.000 1.171 69 D CA -0.197 53.790 54.000 -0.021 0.000 1.006 69 D CB 0.257 41.026 40.800 -0.051 0.000 1.073 69 D HN 0.064 nan 8.370 nan 0.000 0.513 70 R N 1.823 122.319 120.500 -0.007 0.000 2.148 70 R HA -0.067 4.322 4.340 0.081 0.000 0.227 70 R C 0.865 177.161 176.300 -0.006 0.000 1.103 70 R CA 0.902 56.994 56.100 -0.014 0.000 0.983 70 R CB -0.347 29.947 30.300 -0.011 0.000 0.874 70 R HN 0.509 nan 8.270 nan 0.000 0.451 71 D N -1.490 118.914 120.400 0.006 0.000 2.369 71 D HA 0.085 4.774 4.640 0.081 0.000 0.211 71 D C 1.025 177.331 176.300 0.010 0.000 1.077 71 D CA 0.556 54.560 54.000 0.008 0.000 0.842 71 D CB 0.027 40.834 40.800 0.012 0.000 0.947 71 D HN 0.202 nan 8.370 nan 0.000 0.509 72 G N 1.935 110.741 108.800 0.011 0.000 2.153 72 G HA2 -0.326 3.683 3.960 0.081 0.000 0.252 72 G HA3 -0.326 3.683 3.960 0.081 0.000 0.252 72 G C 0.558 175.480 174.900 0.037 0.000 0.994 72 G CA 0.582 45.690 45.100 0.013 0.000 0.698 72 G HN 0.558 nan 8.290 nan 0.000 0.521 73 D N -0.282 120.147 120.400 0.048 0.000 2.349 73 D HA 0.098 4.787 4.640 0.081 0.000 0.224 73 D C 1.161 177.523 176.300 0.104 0.000 1.029 73 D CA 0.629 54.663 54.000 0.056 0.000 0.879 73 D CB -0.368 40.450 40.800 0.030 0.000 0.906 73 D HN 0.663 nan 8.370 nan 0.000 0.528 74 Q N -0.917 118.982 119.800 0.165 0.000 2.494 74 Q HA -0.210 4.179 4.340 0.081 0.000 0.266 74 Q C -0.671 175.571 176.000 0.405 0.000 1.053 74 Q CA 0.743 56.753 55.803 0.345 0.000 1.029 74 Q CB -1.312 27.615 28.738 0.316 0.000 1.423 74 Q HN 0.459 nan 8.270 nan 0.000 0.516 75 R N 0.186 120.865 120.500 0.297 0.000 2.628 75 R HA 0.628 5.017 4.340 0.081 0.000 0.288 75 R C -0.605 175.892 176.300 0.327 0.000 0.980 75 R CA -0.835 55.448 56.100 0.305 0.000 0.891 75 R CB 1.535 31.846 30.300 0.018 0.000 1.188 75 R HN 0.052 nan 8.270 nan 0.000 0.450 76 I N 2.744 123.572 120.570 0.430 0.000 2.328 76 I HA 0.168 4.387 4.170 0.081 0.000 0.287 76 I C 0.863 177.238 176.117 0.431 0.000 1.012 76 I CA -0.572 60.951 61.300 0.371 0.000 1.195 76 I CB 1.635 39.875 38.000 0.400 0.000 1.350 76 I HN 0.670 nan 8.210 nan 0.000 0.464 77 T N 2.424 117.166 114.554 0.312 0.000 2.828 77 T HA 0.267 4.666 4.350 0.081 0.000 0.290 77 T C 1.333 176.139 174.700 0.177 0.000 1.019 77 T CA -0.527 61.731 62.100 0.264 0.000 1.031 77 T CB 1.267 70.214 68.868 0.131 0.000 1.001 77 T HN 0.525 nan 8.240 nan 0.000 0.531 78 R N 0.415 120.822 120.500 -0.154 0.000 2.113 78 R HA -0.172 4.217 4.340 0.081 0.000 0.244 78 R C 2.452 178.639 176.300 -0.189 0.000 1.142 78 R CA 2.084 57.803 56.100 -0.636 0.000 0.953 78 R CB -0.448 29.500 30.300 -0.588 0.000 0.860 78 R HN 0.828 nan 8.270 nan 0.000 0.438 79 E N 0.729 120.888 120.200 -0.070 0.000 2.038 79 E HA -0.225 4.174 4.350 0.081 0.000 0.195 79 E C 1.900 178.516 176.600 0.026 0.000 1.000 79 E CA 1.455 57.846 56.400 -0.016 0.000 0.803 79 E CB 0.055 29.755 29.700 -0.000 0.000 0.750 79 E HN 0.385 nan 8.360 nan 0.000 0.448 80 E N -0.271 119.971 120.200 0.069 0.000 2.077 80 E HA -0.151 4.248 4.350 0.081 0.000 0.193 80 E C 0.904 177.566 176.600 0.103 0.000 0.989 80 E CA 0.360 56.809 56.400 0.082 0.000 0.800 80 E CB -0.128 29.642 29.700 0.117 0.000 0.746 80 E HN 0.081 nan 8.360 nan 0.000 0.452 87 K N 0.978 121.305 120.400 -0.122 0.000 2.026 87 K HA -0.102 4.267 4.320 0.081 0.000 0.208 87 K C 2.184 178.738 176.600 -0.076 0.000 1.048 87 K CA 1.931 58.179 56.287 -0.065 0.000 0.929 87 K CB -0.055 32.417 32.500 -0.047 0.000 0.713 87 K HN 0.395 nan 8.250 nan 0.000 0.439 88 R N 0.452 120.884 120.500 -0.113 0.000 2.091 88 R HA -0.125 4.264 4.340 0.081 0.000 0.238 88 R C 2.411 178.651 176.300 -0.100 0.000 1.136 88 R CA 1.585 57.623 56.100 -0.104 0.000 0.959 88 R CB -0.410 29.812 30.300 -0.130 0.000 0.856 88 R HN 0.265 nan 8.270 nan 0.000 0.437 89 L N 0.049 121.176 121.223 -0.161 0.000 2.109 89 L HA -0.113 4.276 4.340 0.081 0.000 0.207 89 L C 2.834 179.699 176.870 -0.009 0.000 1.086 89 L CA 1.102 55.862 54.840 -0.134 0.000 0.760 89 L CB -0.436 41.481 42.059 -0.236 0.000 0.910 89 L HN 0.206 nan 8.230 nan 0.000 0.437 90 R N 0.365 120.855 120.500 -0.017 0.000 2.081 90 R HA -0.172 4.217 4.340 0.081 0.000 0.235 90 R C 1.659 177.976 176.300 0.029 0.000 1.131 90 R CA 1.883 57.995 56.100 0.020 0.000 0.960 90 R CB -0.095 30.215 30.300 0.018 0.000 0.856 90 R HN 0.325 nan 8.270 nan 0.000 0.436 91 D N 0.770 121.178 120.400 0.013 0.000 2.194 91 D HA -0.099 4.589 4.640 0.081 0.000 0.204 91 D C 0.332 176.653 176.300 0.036 0.000 0.964 91 D CA 1.247 55.258 54.000 0.019 0.000 0.846 91 D CB 0.159 40.961 40.800 0.004 0.000 0.962 91 D HN 0.450 nan 8.370 nan 0.000 0.490 92 K N 0.094 120.522 120.400 0.047 0.000 3.163 92 K HA 0.279 4.648 4.320 0.081 0.000 0.186 92 K C -2.314 174.365 176.600 0.132 0.000 1.111 92 K CA -0.952 55.380 56.287 0.075 0.000 0.918 92 K CB 1.578 34.114 32.500 0.060 0.000 1.059 92 K HN -0.158 nan 8.250 nan 0.000 0.558 93 P HA -0.124 nan 4.420 nan 0.000 0.221 93 P C 0.143 177.606 177.300 0.271 0.000 1.150 93 P CA 0.982 64.223 63.100 0.234 0.000 0.800 93 P CB 0.291 32.110 31.700 0.198 0.000 0.787 94 D N -0.167 120.345 120.400 0.187 0.000 2.117 94 D HA -0.095 4.593 4.640 0.081 0.000 0.198 94 D C 2.236 178.629 176.300 0.154 0.000 0.982 94 D CA 0.920 55.016 54.000 0.161 0.000 0.828 94 D CB -0.443 40.423 40.800 0.110 0.000 0.967 94 D HN 0.123 nan 8.370 nan 0.000 0.464 95 R N -0.363 120.226 120.500 0.149 0.000 2.083 95 R HA -0.135 4.254 4.340 0.081 0.000 0.237 95 R C 2.266 178.678 176.300 0.187 0.000 1.137 95 R CA 0.801 56.981 56.100 0.133 0.000 0.951 95 R CB -0.612 29.755 30.300 0.111 0.000 0.851 95 R HN 0.226 nan 8.270 nan 0.000 0.434 96 F N 1.566 121.581 119.950 0.108 0.000 2.171 96 F HA -0.109 4.416 4.527 -0.004 0.000 0.300 96 F C 2.274 178.210 175.800 0.227 0.000 1.090 96 F CA 1.032 59.122 58.000 0.150 0.000 1.293 96 F CB -0.376 38.733 39.000 0.181 0.000 1.013 96 F HN -0.018 nan 8.300 nan 0.000 0.486 97 A N 0.117 123.064 122.820 0.211 0.000 1.902 97 A HA -0.173 4.196 4.320 0.081 0.000 0.217 97 A C 2.153 179.684 177.584 -0.089 0.000 1.181 97 A CA 1.776 53.878 52.037 0.108 0.000 0.623 97 A CB -0.677 18.476 19.000 0.254 0.000 0.818 97 A HN 0.421 nan 8.150 nan 0.000 0.443 98 E N -0.054 120.132 120.200 -0.024 0.000 2.106 98 E HA -0.127 4.272 4.350 0.081 0.000 0.192 98 E C 1.950 178.489 176.600 -0.103 0.000 0.984 98 E CA 0.888 57.258 56.400 -0.050 0.000 0.806 98 E CB -0.425 29.271 29.700 -0.007 0.000 0.750 98 E HN 0.742 nan 8.360 nan 0.000 0.458 99 I N 1.189 121.681 120.570 -0.130 0.000 2.208 99 I HA -0.264 3.954 4.170 0.081 0.000 0.245 99 I C 2.280 178.250 176.117 -0.245 0.000 1.097 99 I CA 1.312 62.510 61.300 -0.170 0.000 1.363 99 I CB -0.236 37.665 38.000 -0.165 0.000 1.051 99 I HN -0.007 nan 8.210 nan 0.000 0.413 100 A N 0.036 122.617 122.820 -0.398 0.000 2.206 100 A HA -0.099 4.270 4.320 0.081 0.000 0.211 100 A C 2.317 179.749 177.584 -0.253 0.000 1.158 100 A CA 0.510 52.280 52.037 -0.444 0.000 0.761 100 A CB -0.512 17.852 19.000 -1.059 0.000 0.801 100 A HN 0.312 nan 8.150 nan 0.000 0.473 101 R N 0.335 120.723 120.500 -0.187 0.000 2.083 101 R HA -0.125 4.264 4.340 0.081 0.000 0.237 101 R C -0.917 175.365 176.300 -0.031 0.000 1.137 101 R CA 2.030 58.069 56.100 -0.102 0.000 0.951 101 R CB -1.108 29.148 30.300 -0.073 0.000 0.851 101 R HN 0.349 nan 8.270 nan 0.000 0.434 102 P HA -0.183 nan 4.420 nan 0.000 0.215 102 P C 1.039 178.388 177.300 0.080 0.000 1.157 102 P CA 1.163 64.277 63.100 0.022 0.000 0.874 102 P CB -0.256 31.454 31.700 0.016 0.000 0.790 103 F N 0.299 120.218 119.950 -0.052 0.000 2.091 103 F HA -0.202 4.372 4.527 0.077 0.000 0.299 103 F C 2.003 177.789 175.800 -0.023 0.000 1.103 103 F CA 1.597 59.577 58.000 -0.032 0.000 1.228 103 F CB -1.058 37.911 39.000 -0.052 0.000 0.984 103 F HN -0.252 nan 8.300 nan 0.000 0.477 104 L N -0.786 120.355 121.223 -0.136 0.000 2.056 104 L HA -0.244 4.145 4.340 0.081 0.000 0.207 104 L C 2.733 179.505 176.870 -0.163 0.000 1.078 104 L CA 1.594 56.310 54.840 -0.206 0.000 0.749 104 L CB -1.190 40.797 42.059 -0.120 0.000 0.901 104 L HN 0.293 nan 8.230 nan 0.000 0.433 105 H N 0.567 119.544 119.070 -0.155 0.000 2.319 105 H HA -0.191 4.414 4.556 0.081 0.000 0.299 105 H C 2.129 177.365 175.328 -0.152 0.000 1.092 105 H CA 1.825 57.798 56.048 -0.124 0.000 1.302 105 H CB 0.328 30.040 29.762 -0.083 0.000 1.373 105 H HN 0.334 nan 8.280 nan 0.000 0.497 106 A N 1.045 123.822 122.820 -0.073 0.000 1.933 106 A HA -0.080 4.289 4.320 0.081 0.000 0.218 106 A C 2.720 180.143 177.584 -0.269 0.000 1.175 106 A CA 1.725 53.682 52.037 -0.135 0.000 0.628 106 A CB -0.978 17.983 19.000 -0.065 0.000 0.814 106 A HN 0.577 nan 8.150 nan 0.000 0.444 107 A N -0.130 122.448 122.820 -0.403 0.000 1.877 107 A HA -0.067 4.302 4.320 0.081 0.000 0.216 107 A C 2.169 179.555 177.584 -0.329 0.000 1.186 107 A CA 1.511 53.312 52.037 -0.392 0.000 0.620 107 A CB -0.654 18.066 19.000 -0.465 0.000 0.822 107 A HN 0.474 nan 8.150 nan 0.000 0.443 108 L N -0.620 120.419 121.223 -0.306 0.000 2.012 108 L HA -0.184 4.204 4.340 0.081 0.000 0.210 108 L C 2.868 179.541 176.870 -0.329 0.000 1.073 108 L CA 1.220 55.882 54.840 -0.296 0.000 0.748 108 L CB -0.941 40.952 42.059 -0.277 0.000 0.891 108 L HN 0.508 nan 8.230 nan 0.000 0.431 109 G N -0.444 108.153 108.800 -0.337 0.000 2.476 109 G HA2 -0.239 3.770 3.960 0.081 0.000 0.218 109 G HA3 -0.239 3.770 3.960 0.081 0.000 0.218 109 G C 1.583 176.320 174.900 -0.272 0.000 1.164 109 G CA 1.073 46.010 45.100 -0.272 0.000 0.768 109 G HN 0.216 nan 8.290 nan 0.000 0.560 110 V N 1.186 120.912 119.914 -0.314 0.000 2.407 110 V HA -0.049 4.120 4.120 0.081 0.000 0.248 110 V C 3.112 178.768 176.094 -0.730 0.000 1.055 110 V CA 1.969 64.046 62.300 -0.371 0.000 1.049 110 V CB -0.490 31.155 31.823 -0.297 0.000 0.662 110 V HN 0.478 nan 8.190 nan 0.000 0.455 111 A N -0.531 121.774 122.820 -0.859 0.000 2.251 111 A HA 0.015 4.384 4.320 0.081 0.000 0.209 111 A C 1.031 178.271 177.584 -0.574 0.000 1.187 111 A CA 0.372 51.644 52.037 -1.275 0.000 0.823 111 A CB -0.292 18.194 19.000 -0.856 0.000 0.846 111 A HN 0.505 nan 8.150 nan 0.000 0.486 112 D N 0.645 120.820 120.400 -0.375 0.000 2.422 112 D HA 0.173 4.862 4.640 0.081 0.000 0.227 112 D C 1.376 177.598 176.300 -0.129 0.000 1.190 112 D CA 0.697 54.577 54.000 -0.199 0.000 0.905 112 D CB 0.699 41.395 40.800 -0.173 0.000 1.034 112 D HN 0.230 nan 8.370 nan 0.000 0.507 113 T N -0.059 114.458 114.554 -0.061 0.000 3.067 113 T HA -0.101 4.298 4.350 0.081 0.000 0.261 113 T C 0.954 175.653 174.700 -0.002 0.000 1.110 113 T CA 0.594 62.696 62.100 0.003 0.000 1.113 113 T CB 0.020 68.935 68.868 0.078 0.000 0.917 113 T HN 0.360 nan 8.240 nan 0.000 0.499 114 D N 0.231 120.621 120.400 -0.016 0.000 2.398 114 D HA 0.252 4.941 4.640 0.081 0.000 0.210 114 D C 1.608 177.895 176.300 -0.022 0.000 1.094 114 D CA 0.384 54.376 54.000 -0.013 0.000 0.839 114 D CB -0.556 40.239 40.800 -0.009 0.000 0.963 114 D HN 0.518 nan 8.370 nan 0.000 0.506 115 G N 1.929 110.707 108.800 -0.037 0.000 2.148 115 G HA2 -0.315 3.694 3.960 0.081 0.000 0.254 115 G HA3 -0.315 3.694 3.960 0.081 0.000 0.254 115 G C 0.502 175.380 174.900 -0.036 0.000 0.981 115 G CA 0.539 45.615 45.100 -0.040 0.000 0.670 115 G HN 0.543 nan 8.290 nan 0.000 0.528 116 D N -0.307 120.072 120.400 -0.036 0.000 2.328 116 D HA 0.378 5.067 4.640 0.081 0.000 0.226 116 D C 1.807 178.085 176.300 -0.037 0.000 1.066 116 D CA 0.588 54.570 54.000 -0.029 0.000 0.861 116 D CB -0.574 40.213 40.800 -0.023 0.000 0.912 116 D HN 1.564 nan 8.370 nan 0.000 0.521 117 G N -0.945 107.822 108.800 -0.055 0.000 2.143 117 G HA2 -0.055 3.953 3.960 0.081 0.000 0.249 117 G HA3 -0.055 3.953 3.960 0.081 0.000 0.249 117 G C 0.301 175.157 174.900 -0.074 0.000 0.981 117 G CA 0.158 45.218 45.100 -0.068 0.000 0.665 117 G HN 0.922 nan 8.290 nan 0.000 0.528 118 A N -1.069 121.712 122.820 -0.067 0.000 2.413 118 A HA 0.923 5.291 4.320 0.081 0.000 0.307 118 A C -0.465 177.077 177.584 -0.070 0.000 1.087 118 A CA -0.273 51.728 52.037 -0.060 0.000 0.750 118 A CB 2.379 21.357 19.000 -0.037 0.000 1.296 118 A HN 1.195 nan 8.150 nan 0.000 0.423 119 V N 1.378 121.252 119.914 -0.067 0.000 2.604 119 V HA 0.569 4.738 4.120 0.081 0.000 0.305 119 V C 0.700 176.775 176.094 -0.031 0.000 1.043 119 V CA -0.144 62.115 62.300 -0.067 0.000 0.888 119 V CB 1.914 33.679 31.823 -0.096 0.000 0.995 119 V HN 1.163 nan 8.190 nan 0.000 0.429 120 T N 1.305 115.853 114.554 -0.011 0.000 2.828 120 T HA 0.294 4.693 4.350 0.081 0.000 0.290 120 T C 1.238 175.943 174.700 0.008 0.000 1.019 120 T CA -0.344 61.758 62.100 0.002 0.000 1.031 120 T CB 1.343 70.219 68.868 0.012 0.000 1.001 120 T HN 0.222 nan 8.240 nan 0.000 0.531 121 V N 1.958 121.875 119.914 0.006 0.000 2.332 121 V HA -0.162 4.006 4.120 0.081 0.000 0.248 121 V C 3.069 179.170 176.094 0.011 0.000 1.055 121 V CA 2.389 64.694 62.300 0.007 0.000 1.038 121 V CB -1.640 30.185 31.823 0.003 0.000 0.651 121 V HN 1.091 nan 8.190 nan 0.000 0.450 122 A N -0.238 122.590 122.820 0.012 0.000 1.902 122 A HA -0.246 4.123 4.320 0.081 0.000 0.217 122 A C 1.982 179.585 177.584 0.032 0.000 1.181 122 A CA 2.041 54.084 52.037 0.010 0.000 0.623 122 A CB -0.560 18.443 19.000 0.004 0.000 0.818 122 A HN 0.550 nan 8.150 nan 0.000 0.443 123 D N -0.849 119.594 120.400 0.072 0.000 2.224 123 D HA -0.047 4.642 4.640 0.081 0.000 0.205 123 D C 1.908 178.309 176.300 0.169 0.000 0.965 123 D CA 1.510 55.620 54.000 0.182 0.000 0.852 123 D CB -0.484 40.456 40.800 0.234 0.000 0.947 123 D HN 0.391 nan 8.370 nan 0.000 0.494 124 T N 0.707 115.300 114.554 0.065 0.000 2.746 124 T HA -0.108 4.291 4.350 0.081 0.000 0.267 124 T C 2.059 176.777 174.700 0.030 0.000 1.039 124 T CA 1.393 63.515 62.100 0.036 0.000 1.142 124 T CB -0.205 68.673 68.868 0.016 0.000 0.866 124 T HN 0.180 nan 8.240 nan 0.000 0.444 125 A N 1.786 124.616 122.820 0.017 0.000 1.908 125 A HA -0.150 4.219 4.320 0.081 0.000 0.218 125 A C 2.371 179.936 177.584 -0.031 0.000 1.181 125 A CA 1.548 53.580 52.037 -0.009 0.000 0.627 125 A CB -0.522 18.468 19.000 -0.016 0.000 0.818 125 A HN 0.412 nan 8.150 nan 0.000 0.445 126 R N -0.597 119.890 120.500 -0.021 0.000 2.081 126 R HA -0.101 4.288 4.340 0.081 0.000 0.235 126 R C 2.510 178.756 176.300 -0.089 0.000 1.131 126 R CA 1.257 57.300 56.100 -0.094 0.000 0.960 126 R CB -0.487 29.697 30.300 -0.194 0.000 0.856 126 R HN 0.527 nan 8.270 nan 0.000 0.436 127 A N 1.228 124.065 122.820 0.028 0.000 1.883 127 A HA -0.153 4.216 4.320 0.081 0.000 0.217 127 A C 2.178 179.516 177.584 -0.409 0.000 1.186 127 A CA 1.247 53.192 52.037 -0.153 0.000 0.624 127 A CB -0.619 18.337 19.000 -0.075 0.000 0.822 127 A HN 0.191 nan 8.150 nan 0.000 0.444 128 L N -0.055 121.085 121.223 -0.139 0.000 2.046 128 L HA -0.191 4.198 4.340 0.081 0.000 0.208 128 L C 3.045 179.871 176.870 -0.075 0.000 1.077 128 L CA 1.917 56.736 54.840 -0.035 0.000 0.747 128 L CB -1.041 41.023 42.059 0.008 0.000 0.896 128 L HN 0.698 nan 8.230 nan 0.000 0.432 129 T N -2.649 111.839 114.554 -0.110 0.000 2.821 129 T HA -0.104 4.295 4.350 0.081 0.000 0.267 129 T C 1.973 176.601 174.700 -0.120 0.000 1.046 129 T CA 0.851 62.895 62.100 -0.093 0.000 1.139 129 T CB -0.364 68.448 68.868 -0.094 0.000 0.871 129 T HN 0.297 nan 8.240 nan 0.000 0.454 130 A N 1.230 123.910 122.820 -0.233 0.000 1.986 130 A HA 0.068 4.437 4.320 0.081 0.000 0.220 130 A C 1.581 179.097 177.584 -0.113 0.000 1.171 130 A CA 1.172 53.057 52.037 -0.253 0.000 0.640 130 A CB -0.983 17.781 19.000 -0.394 0.000 0.811 130 A HN 0.576 nan 8.150 nan 0.000 0.451 131 F N -0.799 119.166 119.950 0.025 0.000 2.664 131 F HA 0.415 4.995 4.527 0.088 0.000 0.301 131 F C 1.763 177.547 175.800 -0.028 0.000 1.126 131 F CA -0.259 57.748 58.000 0.011 0.000 1.373 131 F CB -0.543 38.483 39.000 0.044 0.000 1.042 131 F HN 0.343 nan 8.300 nan 0.000 0.535 132 G N -0.213 108.649 108.800 0.103 0.000 2.175 132 G HA2 -0.235 3.774 3.960 0.081 0.000 0.244 132 G HA3 -0.235 3.774 3.960 0.081 0.000 0.244 132 G C 0.026 174.935 174.900 0.014 0.000 0.982 132 G CA -0.016 45.107 45.100 0.040 0.000 0.641 132 G HN 0.129 nan 8.290 nan 0.000 0.527 133 V N 2.491 122.415 119.914 0.015 0.000 2.508 133 V HA 0.382 4.550 4.120 0.081 0.000 0.281 133 V C -1.206 174.875 176.094 -0.021 0.000 1.041 133 V CA -1.184 61.110 62.300 -0.010 0.000 1.016 133 V CB 1.070 32.883 31.823 -0.017 0.000 0.984 133 V HN 0.156 nan 8.190 nan 0.000 0.478 134 P HA 0.044 nan 4.420 nan 0.000 0.268 134 P C 0.949 178.232 177.300 -0.029 0.000 1.208 134 P CA -0.044 63.042 63.100 -0.024 0.000 0.777 134 P CB 0.703 32.392 31.700 -0.019 0.000 0.875 135 E N 1.386 121.567 120.200 -0.032 0.000 2.070 135 E HA -0.329 4.070 4.350 0.081 0.000 0.197 135 E C 1.244 177.826 176.600 -0.030 0.000 1.004 135 E CA 1.834 58.212 56.400 -0.036 0.000 0.805 135 E CB -0.168 29.509 29.700 -0.038 0.000 0.744 135 E HN 0.468 nan 8.360 nan 0.000 0.451 136 D N -0.197 120.188 120.400 -0.024 0.000 2.097 136 D HA -0.176 4.513 4.640 0.081 0.000 0.195 136 D C 2.041 178.329 176.300 -0.020 0.000 0.989 136 D CA 0.889 54.877 54.000 -0.020 0.000 0.827 136 D CB -0.183 40.607 40.800 -0.017 0.000 0.966 136 D HN 0.215 nan 8.370 nan 0.000 0.456 137 L N 0.343 121.553 121.223 -0.021 0.000 2.131 137 L HA 0.043 4.432 4.340 0.081 0.000 0.210 137 L C 2.103 178.956 176.870 -0.028 0.000 1.092 137 L CA 1.942 56.768 54.840 -0.023 0.000 0.759 137 L CB -0.944 41.101 42.059 -0.024 0.000 0.903 137 L HN 0.098 nan 8.230 nan 0.000 0.435 138 A N -0.604 122.199 122.820 -0.029 0.000 1.930 138 A HA -0.186 4.183 4.320 0.081 0.000 0.217 138 A C 2.419 179.989 177.584 -0.024 0.000 1.175 138 A CA 1.536 53.555 52.037 -0.030 0.000 0.627 138 A CB -0.473 18.507 19.000 -0.034 0.000 0.815 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 R N -0.841 119.645 120.500 -0.022 0.000 2.075 139 R HA -0.160 4.229 4.340 0.081 0.000 0.232 139 R C 2.558 178.849 176.300 -0.014 0.000 1.126 139 R CA 1.563 57.652 56.100 -0.017 0.000 0.963 139 R CB -0.342 29.947 30.300 -0.018 0.000 0.858 139 R HN 0.800 nan 8.270 nan 0.000 0.435 140 Q N 0.516 120.308 119.800 -0.015 0.000 2.084 140 Q HA -0.148 4.241 4.340 0.081 0.000 0.202 140 Q C 1.995 177.987 176.000 -0.014 0.000 0.978 140 Q CA 1.716 57.512 55.803 -0.012 0.000 0.844 140 Q CB -0.062 28.669 28.738 -0.012 0.000 0.898 140 Q HN 0.347 nan 8.270 nan 0.000 0.426 141 A N 0.814 123.621 122.820 -0.022 0.000 1.898 141 A HA -0.069 4.300 4.320 0.081 0.000 0.216 141 A C 2.309 179.885 177.584 -0.015 0.000 1.181 141 A CA 1.576 53.596 52.037 -0.028 0.000 0.620 141 A CB -0.970 17.999 19.000 -0.052 0.000 0.819 141 A HN 0.567 nan 8.150 nan 0.000 0.442 142 A N 0.050 122.863 122.820 -0.010 0.000 1.908 142 A HA 0.090 4.459 4.320 0.081 0.000 0.218 142 A C 2.521 180.106 177.584 0.002 0.000 1.181 142 A CA 2.308 54.345 52.037 -0.001 0.000 0.627 142 A CB -1.100 17.899 19.000 -0.000 0.000 0.818 142 A HN 1.103 nan 8.150 nan 0.000 0.445 143 A N -0.208 122.612 122.820 -0.001 0.000 1.908 143 A HA 0.114 4.483 4.320 0.081 0.000 0.218 143 A C 2.498 180.085 177.584 0.004 0.000 1.181 143 A CA 2.250 54.288 52.037 0.001 0.000 0.627 143 A CB -1.026 17.974 19.000 -0.001 0.000 0.818 143 A HN 1.145 nan 8.150 nan 0.000 0.445 144 A N -0.548 122.275 122.820 0.004 0.000 1.969 144 A HA 0.033 4.402 4.320 0.081 0.000 0.218 144 A C 2.090 179.682 177.584 0.014 0.000 1.169 144 A CA 1.344 53.386 52.037 0.008 0.000 0.635 144 A CB -0.523 18.480 19.000 0.005 0.000 0.810 144 A HN 0.477 nan 8.150 nan 0.000 0.445 145 L N -0.450 120.781 121.223 0.014 0.000 2.201 145 L HA -0.085 4.303 4.340 0.081 0.000 0.212 145 L C 0.843 177.726 176.870 0.022 0.000 1.105 145 L CA 0.753 55.607 54.840 0.023 0.000 0.775 145 L CB -0.304 41.770 42.059 0.026 0.000 0.913 145 L HN 0.275 nan 8.230 nan 0.000 0.440 146 D N -0.011 120.398 120.400 0.015 0.000 2.608 146 D HA -0.025 4.664 4.640 0.081 0.000 0.224 146 D C 1.488 177.797 176.300 0.014 0.000 1.123 146 D CA 0.140 54.148 54.000 0.013 0.000 1.030 146 D CB 0.418 41.223 40.800 0.008 0.000 1.093 146 D HN 0.161 nan 8.370 nan 0.000 0.497 147 T N -1.164 113.401 114.554 0.019 0.000 2.962 147 T HA -0.187 4.212 4.350 0.081 0.000 0.270 147 T C 1.127 175.837 174.700 0.017 0.000 1.088 147 T CA 0.885 62.996 62.100 0.020 0.000 1.127 147 T CB -0.037 68.846 68.868 0.026 0.000 0.883 147 T HN 0.308 nan 8.240 nan 0.000 0.493 148 D N 0.617 121.026 120.400 0.015 0.000 2.349 148 D HA 0.216 4.905 4.640 0.081 0.000 0.214 148 D C 1.589 177.894 176.300 0.009 0.000 1.063 148 D CA 0.344 54.351 54.000 0.012 0.000 0.847 148 D CB -0.789 40.018 40.800 0.012 0.000 0.933 148 D HN 0.522 nan 8.370 nan 0.000 0.513 149 G N 1.986 110.791 108.800 0.009 0.000 2.179 149 G HA2 -0.322 3.687 3.960 0.081 0.000 0.257 149 G HA3 -0.322 3.687 3.960 0.081 0.000 0.257 149 G C 0.346 175.249 174.900 0.005 0.000 1.010 149 G CA 0.606 45.710 45.100 0.006 0.000 0.736 149 G HN 0.553 nan 8.290 nan 0.000 0.513 150 D N -0.919 119.484 120.400 0.004 0.000 2.328 150 D HA 0.380 5.069 4.640 0.081 0.000 0.226 150 D C 1.825 178.125 176.300 0.001 0.000 1.066 150 D CA 0.451 54.453 54.000 0.002 0.000 0.861 150 D CB -0.478 40.323 40.800 0.002 0.000 0.912 150 D HN 1.464 nan 8.370 nan 0.000 0.521 151 G N 0.041 108.842 108.800 0.001 0.000 2.155 151 G HA2 -0.317 3.691 3.960 0.081 0.000 0.257 151 G HA3 -0.317 3.691 3.960 0.081 0.000 0.257 151 G C 0.003 174.902 174.900 -0.002 0.000 0.983 151 G CA 0.300 45.400 45.100 -0.000 0.000 0.676 151 G HN 0.486 nan 8.290 nan 0.000 0.528 152 K N -0.247 120.151 120.400 -0.003 0.000 2.397 152 K HA 0.641 5.010 4.320 0.081 0.000 0.253 152 K C -0.654 175.942 176.600 -0.007 0.000 0.932 152 K CA -0.901 55.381 56.287 -0.008 0.000 0.795 152 K CB 3.173 35.667 32.500 -0.010 0.000 1.159 152 K HN 0.020 nan 8.250 nan 0.000 0.424 153 V N 1.995 121.902 119.914 -0.012 0.000 2.417 153 V HA 0.600 4.769 4.120 0.081 0.000 0.291 153 V C 0.302 176.385 176.094 -0.020 0.000 1.024 153 V CA -0.496 61.799 62.300 -0.008 0.000 0.861 153 V CB 1.528 33.349 31.823 -0.004 0.000 0.985 153 V HN 0.983 nan 8.190 nan 0.000 0.436 154 G N 2.183 110.977 108.800 -0.010 0.000 2.818 154 G HA2 0.480 4.488 3.960 0.081 0.000 0.286 154 G HA3 0.480 4.488 3.960 0.081 0.000 0.286 154 G C 0.333 175.231 174.900 -0.003 0.000 1.364 154 G CA -0.233 44.856 45.100 -0.017 0.000 0.938 154 G HN 0.651 nan 8.290 nan 0.000 0.490 155 E N -0.935 119.263 120.200 -0.005 0.000 2.118 155 E HA -0.206 4.192 4.350 0.081 0.000 0.195 155 E C 2.432 179.053 176.600 0.035 0.000 0.992 155 E CA 2.086 58.497 56.400 0.018 0.000 0.804 155 E CB -0.039 29.688 29.700 0.045 0.000 0.741 155 E HN 0.541 nan 8.360 nan 0.000 0.458 156 T N -2.264 112.309 114.554 0.032 0.000 3.007 156 T HA -0.072 4.327 4.350 0.081 0.000 0.270 156 T C 1.406 176.133 174.700 0.046 0.000 1.107 156 T CA 1.181 63.303 62.100 0.038 0.000 1.118 156 T CB -0.054 68.832 68.868 0.031 0.000 0.889 156 T HN 0.227 nan 8.240 nan 0.000 0.506 157 E N 0.238 120.464 120.200 0.043 0.000 2.162 157 E HA 0.170 4.568 4.350 0.081 0.000 0.193 157 E C 1.987 178.632 176.600 0.075 0.000 0.953 157 E CA 0.116 56.547 56.400 0.052 0.000 0.849 157 E CB 0.143 29.865 29.700 0.037 0.000 0.810 157 E HN 0.322 nan 8.360 nan 0.000 0.470 158 I N 1.092 121.706 120.570 0.074 0.000 2.286 158 I HA -0.160 4.059 4.170 0.081 0.000 0.245 158 I C 2.371 178.584 176.117 0.160 0.000 1.104 158 I CA 0.946 62.311 61.300 0.108 0.000 1.397 158 I CB -0.700 37.342 38.000 0.071 0.000 1.072 158 I HN -0.005 nan 8.210 nan 0.000 0.417 159 V N 2.092 122.076 119.914 0.116 0.000 2.270 159 V HA -0.141 4.028 4.120 0.081 0.000 0.245 159 V C -0.208 176.012 176.094 0.209 0.000 1.043 159 V CA 2.036 64.413 62.300 0.129 0.000 1.014 159 V CB -1.983 29.875 31.823 0.059 0.000 0.645 159 V HN 0.255 nan 8.190 nan 0.000 0.447 160 P HA -0.125 nan 4.420 nan 0.000 0.218 160 P C 1.626 179.047 177.300 0.200 0.000 1.148 160 P CA 1.858 65.059 63.100 0.169 0.000 0.822 160 P CB -0.129 31.640 31.700 0.115 0.000 0.784 161 A N -1.145 121.792 122.820 0.195 0.000 1.902 161 A HA -0.193 4.176 4.320 0.081 0.000 0.217 161 A C 2.113 179.854 177.584 0.262 0.000 1.181 161 A CA 1.282 53.430 52.037 0.185 0.000 0.623 161 A CB -1.809 17.276 19.000 0.142 0.000 0.818 161 A HN 0.162 nan 8.150 nan 0.000 0.443 162 F N 0.937 121.004 119.950 0.195 0.000 2.102 162 F HA -0.099 4.465 4.527 0.061 0.000 0.298 162 F C 2.576 178.628 175.800 0.420 0.000 1.105 162 F CA 1.440 59.634 58.000 0.322 0.000 1.239 162 F CB -0.371 38.807 39.000 0.297 0.000 0.991 162 F HN 0.268 nan 8.300 nan 0.000 0.474 163 A N 0.826 123.984 122.820 0.563 0.000 1.892 163 A HA -0.265 4.104 4.320 0.081 0.000 0.218 163 A C 2.303 180.055 177.584 0.279 0.000 1.188 163 A CA 2.188 54.486 52.037 0.435 0.000 0.631 163 A CB -0.874 18.320 19.000 0.324 0.000 0.822 163 A HN 0.501 nan 8.150 nan 0.000 0.447 164 R N -2.438 118.187 120.500 0.207 0.000 2.073 164 R HA -0.143 4.246 4.340 0.081 0.000 0.234 164 R C 2.226 178.566 176.300 0.067 0.000 1.134 164 R CA 1.639 57.816 56.100 0.128 0.000 0.952 164 R CB -0.610 29.759 30.300 0.115 0.000 0.850 164 R HN 0.677 nan 8.270 nan 0.000 0.433 165 Y N 0.482 120.723 120.300 -0.098 0.000 2.165 165 Y HA -0.201 4.396 4.550 0.078 0.000 0.286 165 Y C 1.306 176.943 175.900 -0.438 0.000 1.155 165 Y CA 1.440 59.345 58.100 -0.325 0.000 1.164 165 Y CB -0.142 38.012 38.460 -0.510 0.000 0.978 165 Y HN -0.084 nan 8.280 nan 0.000 0.513 166 F N -0.352 119.502 119.950 -0.159 0.000 2.692 166 F HA 0.152 4.734 4.527 0.090 0.000 0.303 166 F C 0.683 176.435 175.800 -0.080 0.000 1.114 166 F CA 0.258 58.160 58.000 -0.162 0.000 1.361 166 F CB -0.331 38.676 39.000 0.012 0.000 1.063 166 F HN -0.255 nan 8.300 nan 0.000 0.550 167 T N 1.650 116.225 114.554 0.036 0.000 3.005 167 T HA 0.272 4.671 4.350 0.081 0.000 0.323 167 T C 0.166 174.848 174.700 -0.031 0.000 1.131 167 T CA -0.233 61.886 62.100 0.031 0.000 0.977 167 T CB 0.169 69.072 68.868 0.059 0.000 1.055 167 T HN -0.272 nan 8.240 nan 0.000 0.562 168 V N 7.360 127.254 119.914 -0.033 0.000 2.446 168 V HA 0.158 4.327 4.120 0.081 0.000 0.276 168 V C -1.620 174.520 176.094 0.076 0.000 1.030 168 V CA -1.711 60.567 62.300 -0.038 0.000 1.033 168 V CB -0.272 31.507 31.823 -0.074 0.000 0.993 168 V HN 0.605 nan 8.190 nan 0.000 0.477 169 P HA 0.295 nan 4.420 nan 0.000 0.271 169 P C -0.128 177.292 177.300 0.201 0.000 1.216 169 P CA -0.045 63.114 63.100 0.099 0.000 0.771 169 P CB 1.056 32.791 31.700 0.060 0.000 0.864 170 A N 0.000 122.876 122.820 0.093 0.000 2.254 170 A HA 0.000 4.369 4.320 0.081 0.000 0.244 170 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 170 A CB 0.000 18.899 19.000 -0.169 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486