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 215l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFANSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.783 32.600 -1.362 0.000 1.302 2 N N 1.805 120.045 118.700 -0.765 0.000 3.020 2 N HA 0.446 5.185 4.740 -0.002 0.000 0.248 2 N C -0.172 175.155 175.510 -0.304 0.000 1.480 2 N CA -0.684 52.132 53.050 -0.390 0.000 0.874 2 N CB 0.264 38.698 38.487 -0.088 0.000 1.433 2 N HN 0.599 nan 8.380 nan 0.000 0.530 3 I N -0.184 120.324 120.570 -0.104 0.000 2.194 3 I HA -0.090 4.079 4.170 -0.002 0.000 0.246 3 I C 1.202 177.158 176.117 -0.269 0.000 1.093 3 I CA 1.512 62.701 61.300 -0.186 0.000 1.355 3 I CB -0.582 37.276 38.000 -0.238 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.900 120.769 119.950 -0.134 0.000 2.102 4 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 4 F C 2.490 178.325 175.800 0.059 0.000 1.105 4 F CA 1.848 59.824 58.000 -0.040 0.000 1.239 4 F CB -0.765 38.198 39.000 -0.061 0.000 0.991 4 F HN 0.130 nan 8.300 nan 0.000 0.474 5 E N -0.121 120.139 120.200 0.099 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 5 E C 2.187 178.726 176.600 -0.103 0.000 0.984 5 E CA 1.270 57.657 56.400 -0.023 0.000 0.806 5 E CB -0.315 29.298 29.700 -0.146 0.000 0.750 5 E HN 0.445 nan 8.360 nan 0.000 0.458 6 M N 0.793 120.251 119.600 -0.236 0.000 2.067 6 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 6 M C 2.133 178.351 176.300 -0.137 0.000 1.069 6 M CA 1.561 56.650 55.300 -0.351 0.000 1.117 6 M CB 0.000 32.333 32.600 -0.446 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.227 120.939 121.223 -0.095 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 7 L C 2.577 179.412 176.870 -0.058 0.000 1.105 7 L CA 0.870 55.661 54.840 -0.083 0.000 0.775 7 L CB -0.556 41.378 42.059 -0.209 0.000 0.913 7 L HN 0.344 nan 8.230 nan 0.000 0.440 8 R N 0.823 121.323 120.500 -0.001 0.000 2.120 8 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 8 R C 1.994 178.267 176.300 -0.044 0.000 1.123 8 R CA 1.553 57.596 56.100 -0.095 0.000 0.975 8 R CB -0.408 29.887 30.300 -0.010 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.329 120.910 120.570 0.018 0.000 2.233 9 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 9 I C 1.454 177.623 176.117 0.087 0.000 1.093 9 I CA 1.484 62.828 61.300 0.073 0.000 1.380 9 I CB -0.269 37.835 38.000 0.173 0.000 1.067 9 I HN 0.184 nan 8.210 nan 0.000 0.413 10 D N 0.389 120.861 120.400 0.120 0.000 2.178 10 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 10 D C 2.039 178.389 176.300 0.084 0.000 0.974 10 D CA 1.072 55.147 54.000 0.125 0.000 0.841 10 D CB -0.029 40.875 40.800 0.174 0.000 0.953 10 D HN 0.346 nan 8.370 nan 0.000 0.478 11 E N -0.092 120.136 120.200 0.047 0.000 2.340 11 E HA 0.219 4.568 4.350 -0.002 0.000 0.198 11 E C 1.370 177.980 176.600 0.016 0.000 0.961 11 E CA 0.465 56.905 56.400 0.067 0.000 0.905 11 E CB 0.824 30.563 29.700 0.065 0.000 0.884 11 E HN 0.186 nan 8.360 nan 0.000 0.491 12 G N 1.626 110.403 108.800 -0.039 0.000 2.741 12 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.222 12 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.222 12 G C -0.908 173.937 174.900 -0.092 0.000 1.364 12 G CA -0.108 44.949 45.100 -0.072 0.000 0.866 12 G HN 0.200 nan 8.290 nan 0.000 0.555 13 L N -0.092 121.074 121.223 -0.095 0.000 2.528 13 L HA 0.830 5.169 4.340 -0.002 0.000 0.267 13 L C -0.258 176.572 176.870 -0.066 0.000 0.961 13 L CA -0.624 54.176 54.840 -0.067 0.000 0.866 13 L CB 1.641 43.660 42.059 -0.067 0.000 1.248 13 L HN 0.813 nan 8.230 nan 0.000 0.404 14 R N 5.862 126.354 120.500 -0.014 0.000 2.532 14 R HA 0.472 4.811 4.340 -0.002 0.000 0.297 14 R C -0.052 176.322 176.300 0.122 0.000 0.984 14 R CA -0.732 55.369 56.100 0.002 0.000 0.884 14 R CB 1.866 32.067 30.300 -0.165 0.000 1.182 14 R HN 0.715 nan 8.270 nan 0.000 0.442 15 L N 1.253 122.522 121.223 0.077 0.000 2.591 15 L HA 0.120 4.459 4.340 -0.002 0.000 0.228 15 L C 0.506 177.433 176.870 0.094 0.000 1.133 15 L CA 0.566 55.453 54.840 0.077 0.000 0.880 15 L CB -0.172 41.912 42.059 0.042 0.000 1.033 15 L HN 0.388 nan 8.230 nan 0.000 0.450 16 K N 0.680 121.157 120.400 0.128 0.000 2.318 16 K HA 0.419 4.738 4.320 -0.002 0.000 0.249 16 K C -0.265 176.463 176.600 0.213 0.000 0.942 16 K CA -0.589 55.776 56.287 0.130 0.000 0.808 16 K CB 1.405 33.962 32.500 0.095 0.000 1.189 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 5.052 125.709 120.570 0.146 0.000 2.919 17 I HA -0.068 4.101 4.170 -0.002 0.000 0.303 17 I C -0.215 176.059 176.117 0.262 0.000 1.221 17 I CA 0.767 62.153 61.300 0.142 0.000 1.444 17 I CB -0.265 37.761 38.000 0.043 0.000 1.331 17 I HN 0.675 nan 8.210 nan 0.000 0.572 18 Y N 4.564 124.974 120.300 0.184 0.000 2.655 18 Y HA 0.612 5.161 4.550 -0.002 0.000 0.336 18 Y C -1.305 174.694 175.900 0.165 0.000 1.154 18 Y CA -1.593 56.602 58.100 0.157 0.000 1.055 18 Y CB 0.980 39.496 38.460 0.093 0.000 1.295 18 Y HN 0.242 nan 8.280 nan 0.000 0.465 19 K N 2.514 123.048 120.400 0.223 0.000 2.185 19 K HA 0.209 4.528 4.320 -0.002 0.000 0.269 19 K C -0.867 175.821 176.600 0.147 0.000 0.987 19 K CA -0.712 55.587 56.287 0.019 0.000 0.865 19 K CB 1.409 33.856 32.500 -0.088 0.000 1.090 19 K HN 0.881 nan 8.250 nan 0.000 0.450 20 D N 0.827 121.246 120.400 0.032 0.000 2.376 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.268 20 D C 1.196 177.523 176.300 0.045 0.000 1.252 20 D CA -0.097 53.977 54.000 0.125 0.000 1.041 20 D CB -0.089 40.777 40.800 0.110 0.000 1.109 20 D HN 0.544 nan 8.370 nan 0.000 0.552 21 T N -2.999 111.591 114.554 0.059 0.000 2.867 21 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 21 T C 1.128 175.789 174.700 -0.064 0.000 1.057 21 T CA 0.925 63.033 62.100 0.014 0.000 1.136 21 T CB -0.314 68.581 68.868 0.044 0.000 0.874 21 T HN 0.456 nan 8.240 nan 0.000 0.466 22 E N 1.108 121.229 120.200 -0.132 0.000 2.489 22 E HA 0.243 4.592 4.350 -0.002 0.000 0.193 22 E C 1.560 177.809 176.600 -0.584 0.000 1.057 22 E CA 0.479 56.682 56.400 -0.328 0.000 0.866 22 E CB 0.034 29.526 29.700 -0.347 0.000 0.916 22 E HN 0.753 nan 8.360 nan 0.000 0.500 23 G N 1.242 109.792 108.800 -0.418 0.000 2.132 23 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.234 23 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.234 23 G C -0.303 174.302 174.900 -0.491 0.000 0.989 23 G CA -0.116 44.741 45.100 -0.405 0.000 0.676 23 G HN 0.144 nan 8.290 nan 0.000 0.522 24 Y N -0.444 119.738 120.300 -0.197 0.000 2.352 24 Y HA 0.641 5.190 4.550 -0.002 0.000 0.326 24 Y C 0.703 176.438 175.900 -0.275 0.000 1.166 24 Y CA -1.942 56.010 58.100 -0.247 0.000 1.182 24 Y CB 0.521 38.907 38.460 -0.122 0.000 1.216 24 Y HN 0.150 nan 8.280 nan 0.000 0.474 25 Y N 1.296 121.658 120.300 0.104 0.000 2.569 25 Y HA 0.270 4.819 4.550 -0.002 0.000 0.332 25 Y C 0.605 176.429 175.900 -0.128 0.000 1.120 25 Y CA 0.091 58.169 58.100 -0.036 0.000 1.416 25 Y CB 0.095 38.550 38.460 -0.008 0.000 1.210 25 Y HN 0.495 nan 8.280 nan 0.000 0.528 26 T N 4.639 119.095 114.554 -0.164 0.000 2.883 26 T HA 0.740 5.089 4.350 -0.002 0.000 0.296 26 T C -1.205 173.196 174.700 -0.498 0.000 1.117 26 T CA -0.710 61.161 62.100 -0.381 0.000 1.006 26 T CB 2.134 70.592 68.868 -0.685 0.000 1.191 26 T HN 0.528 nan 8.240 nan 0.000 0.508 27 I N -0.636 119.823 120.570 -0.184 0.000 3.149 27 I HA 0.585 4.754 4.170 -0.002 0.000 0.310 27 I C 0.479 176.759 176.117 0.272 0.000 1.343 27 I CA 0.339 61.697 61.300 0.098 0.000 0.955 27 I CB 1.543 39.610 38.000 0.111 0.000 1.309 27 I HN 0.924 nan 8.210 nan 0.000 0.478 28 G N 3.766 112.739 108.800 0.288 0.000 2.550 28 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.277 28 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.277 28 G C -0.100 174.918 174.900 0.196 0.000 1.190 28 G CA 0.339 45.556 45.100 0.195 0.000 0.971 28 G HN 0.781 nan 8.290 nan 0.000 0.559 29 I N 2.783 123.417 120.570 0.108 0.000 2.261 29 I HA 0.462 4.631 4.170 -0.002 0.000 0.285 29 I C 1.437 177.685 176.117 0.218 0.000 1.113 29 I CA 0.920 62.197 61.300 -0.038 0.000 1.377 29 I CB 0.047 37.667 38.000 -0.633 0.000 1.530 29 I HN 1.786 nan 8.210 nan 0.000 0.607 30 G N 2.437 111.435 108.800 0.330 0.000 2.176 30 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.252 30 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.252 30 G C 0.122 175.184 174.900 0.271 0.000 1.024 30 G CA -0.064 45.267 45.100 0.385 0.000 0.755 30 G HN 0.717 nan 8.290 nan 0.000 0.507 31 H N -0.351 118.806 119.070 0.144 0.000 2.846 31 H HA 0.545 5.100 4.556 -0.002 0.000 0.278 31 H C 0.630 175.946 175.328 -0.021 0.000 1.117 31 H CA -0.867 55.212 56.048 0.050 0.000 1.406 31 H CB 0.542 30.356 29.762 0.086 0.000 1.445 31 H HN 0.356 nan 8.280 nan 0.000 0.469 32 L N 5.731 126.675 121.223 -0.465 0.000 2.462 32 L HA 0.061 4.400 4.340 -0.002 0.000 0.272 32 L C -0.186 176.511 176.870 -0.288 0.000 1.166 32 L CA 0.518 55.180 54.840 -0.297 0.000 0.880 32 L CB 0.247 42.154 42.059 -0.253 0.000 1.142 32 L HN 0.884 nan 8.230 nan 0.000 0.473 33 L N 3.070 124.245 121.223 -0.081 0.000 2.286 33 L HA 0.261 4.600 4.340 -0.002 0.000 0.203 33 L C 0.731 177.591 176.870 -0.017 0.000 1.068 33 L CA 0.609 55.451 54.840 0.004 0.000 0.811 33 L CB 0.059 42.163 42.059 0.075 0.000 0.989 33 L HN 0.780 nan 8.230 nan 0.000 0.467 34 T N -1.787 112.764 114.554 -0.004 0.000 2.957 34 T HA 0.201 4.550 4.350 -0.002 0.000 0.336 34 T C -0.325 174.331 174.700 -0.073 0.000 1.462 34 T CA -0.619 61.468 62.100 -0.020 0.000 1.073 34 T CB 1.577 70.476 68.868 0.053 0.000 1.319 34 T HN -0.037 nan 8.240 nan 0.000 0.485 35 K N 1.100 121.379 120.400 -0.203 0.000 2.393 35 K HA 0.186 4.505 4.320 -0.002 0.000 0.193 35 K C 0.929 177.517 176.600 -0.020 0.000 1.026 35 K CA -0.057 55.989 56.287 -0.402 0.000 1.064 35 K CB 0.397 32.518 32.500 -0.632 0.000 0.833 35 K HN 0.508 nan 8.250 nan 0.000 0.521 36 S N 2.155 117.883 115.700 0.046 0.000 2.562 36 S HA 0.102 4.571 4.470 -0.002 0.000 0.281 36 S C -1.790 172.939 174.600 0.214 0.000 1.333 36 S CA -1.254 57.012 58.200 0.109 0.000 1.052 36 S CB 0.712 63.961 63.200 0.081 0.000 0.884 36 S HN -0.024 nan 8.310 nan 0.000 0.506 37 P HA 0.125 nan 4.420 nan 0.000 0.249 37 P C -0.109 177.382 177.300 0.318 0.000 1.241 37 P CA 0.080 63.306 63.100 0.209 0.000 0.781 37 P CB -0.064 31.706 31.700 0.115 0.000 1.088 38 S N 0.555 116.414 115.700 0.265 0.000 2.438 38 S HA 0.244 4.713 4.470 -0.002 0.000 0.293 38 S C 0.942 175.523 174.600 -0.032 0.000 1.141 38 S CA -0.687 57.595 58.200 0.137 0.000 1.080 38 S CB 0.358 63.592 63.200 0.057 0.000 0.978 38 S HN -0.119 nan 8.310 nan 0.000 0.479 39 L N 5.963 127.088 121.223 -0.163 0.000 2.201 39 L HA 0.046 4.385 4.340 -0.002 0.000 0.212 39 L C 1.737 178.437 176.870 -0.284 0.000 1.105 39 L CA 1.740 56.288 54.840 -0.488 0.000 0.775 39 L CB -0.504 41.377 42.059 -0.297 0.000 0.913 39 L HN 0.685 nan 8.230 nan 0.000 0.440 40 N N -0.182 118.435 118.700 -0.138 0.000 2.250 40 N HA -0.046 4.693 4.740 -0.002 0.000 0.181 40 N C 1.833 177.294 175.510 -0.081 0.000 1.017 40 N CA 1.169 54.164 53.050 -0.092 0.000 0.866 40 N CB -0.173 38.285 38.487 -0.048 0.000 0.985 40 N HN 0.465 nan 8.380 nan 0.000 0.429 41 A N 1.599 124.380 122.820 -0.064 0.000 1.908 41 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 41 A C 2.438 179.989 177.584 -0.055 0.000 1.181 41 A CA 1.885 53.901 52.037 -0.034 0.000 0.627 41 A CB -0.739 18.265 19.000 0.007 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.445 42 A N -0.438 122.307 122.820 -0.125 0.000 1.877 42 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 42 A C 2.122 179.638 177.584 -0.113 0.000 1.186 42 A CA 2.077 54.026 52.037 -0.147 0.000 0.620 42 A CB -0.449 18.288 19.000 -0.438 0.000 0.822 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 K N -0.162 120.156 120.400 -0.138 0.000 2.057 43 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 43 K C 2.490 179.061 176.600 -0.048 0.000 1.049 43 K CA 1.531 57.766 56.287 -0.086 0.000 0.931 43 K CB -0.178 32.270 32.500 -0.087 0.000 0.714 43 K HN 0.574 nan 8.250 nan 0.000 0.440 44 S N 0.613 116.286 115.700 -0.044 0.000 2.383 44 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 44 S C 1.757 176.349 174.600 -0.013 0.000 1.026 44 S CA 0.959 59.145 58.200 -0.025 0.000 0.981 44 S CB -0.165 63.022 63.200 -0.022 0.000 0.818 44 S HN 0.178 nan 8.310 nan 0.000 0.472 45 E N 1.016 121.210 120.200 -0.009 0.000 2.110 45 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 45 E C 2.053 178.666 176.600 0.021 0.000 0.988 45 E CA 0.975 57.382 56.400 0.011 0.000 0.804 45 E CB -0.640 29.072 29.700 0.020 0.000 0.745 45 E HN 0.538 nan 8.360 nan 0.000 0.458 46 L N 1.809 123.038 121.223 0.010 0.000 2.046 46 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 46 L C 1.481 178.349 176.870 -0.003 0.000 1.077 46 L CA 1.883 56.729 54.840 0.010 0.000 0.747 46 L CB -0.401 41.659 42.059 0.002 0.000 0.896 46 L HN -0.083 nan 8.230 nan 0.000 0.432 47 D N -0.400 119.996 120.400 -0.007 0.000 2.144 47 D HA -0.212 4.427 4.640 -0.002 0.000 0.200 47 D C 2.076 178.373 176.300 -0.005 0.000 0.978 47 D CA 1.363 55.359 54.000 -0.008 0.000 0.833 47 D CB -0.080 40.714 40.800 -0.009 0.000 0.961 47 D HN 0.445 nan 8.370 nan 0.000 0.470 48 K N 1.002 121.401 120.400 -0.002 0.000 2.057 48 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 48 K C 1.984 178.585 176.600 0.002 0.000 1.049 48 K CA 1.373 57.661 56.287 0.001 0.000 0.931 48 K CB -0.022 32.481 32.500 0.005 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 1.019 123.841 122.820 0.002 0.000 1.930 49 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 49 A C 1.966 179.531 177.584 -0.031 0.000 1.175 49 A CA 1.167 53.197 52.037 -0.013 0.000 0.627 49 A CB -0.285 18.700 19.000 -0.025 0.000 0.815 49 A HN 0.328 nan 8.150 nan 0.000 0.443 50 I N -1.372 119.182 120.570 -0.027 0.000 2.852 50 I HA 0.113 4.282 4.170 -0.002 0.000 0.264 50 I C 1.717 177.827 176.117 -0.012 0.000 1.179 50 I CA 1.288 62.574 61.300 -0.023 0.000 1.480 50 I CB -1.469 36.519 38.000 -0.019 0.000 1.111 50 I HN 0.512 nan 8.210 nan 0.000 0.441 51 G N 3.044 111.838 108.800 -0.009 0.000 2.171 51 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.238 51 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.238 51 G C 0.335 175.232 174.900 -0.005 0.000 1.039 51 G CA 0.519 45.616 45.100 -0.006 0.000 0.759 51 G HN 0.633 nan 8.290 nan 0.000 0.501 52 R N -1.809 118.688 120.500 -0.006 0.000 2.741 52 R HA 0.391 4.730 4.340 -0.002 0.000 0.276 52 R C -1.273 175.024 176.300 -0.005 0.000 1.028 52 R CA -0.675 55.422 56.100 -0.005 0.000 0.865 52 R CB 0.094 30.392 30.300 -0.004 0.000 1.268 52 R HN 0.083 nan 8.270 nan 0.000 0.475 53 N N 0.579 119.276 118.700 -0.005 0.000 2.415 53 N HA 0.047 4.786 4.740 -0.002 0.000 0.250 53 N C 0.734 176.241 175.510 -0.005 0.000 1.127 53 N CA 0.134 53.181 53.050 -0.006 0.000 0.945 53 N CB 1.107 39.591 38.487 -0.006 0.000 1.196 53 N HN 0.645 nan 8.380 nan 0.000 0.499 54 T N 0.387 114.937 114.554 -0.006 0.000 3.044 54 T HA 0.039 4.388 4.350 -0.002 0.000 0.255 54 T C 0.898 175.596 174.700 -0.004 0.000 1.073 54 T CA 0.039 62.137 62.100 -0.003 0.000 1.125 54 T CB -0.080 68.787 68.868 -0.002 0.000 0.908 54 T HN 0.550 nan 8.240 nan 0.000 0.480 55 N N 0.891 119.586 118.700 -0.008 0.000 2.747 55 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 55 N C 0.936 176.441 175.510 -0.008 0.000 1.107 55 N CA 1.412 54.457 53.050 -0.009 0.000 0.707 55 N CB -1.589 36.895 38.487 -0.005 0.000 1.054 55 N HN 1.121 nan 8.380 nan 0.000 0.555 56 G N -2.888 105.905 108.800 -0.011 0.000 2.162 56 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 56 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 56 G C -0.065 174.846 174.900 0.018 0.000 0.976 56 G CA 0.510 45.607 45.100 -0.006 0.000 0.655 56 G HN 0.915 nan 8.290 nan 0.000 0.533 57 V N 1.677 121.602 119.914 0.017 0.000 2.709 57 V HA 0.800 4.919 4.120 -0.002 0.000 0.308 57 V C 0.429 176.536 176.094 0.022 0.000 1.062 57 V CA -0.444 61.872 62.300 0.027 0.000 0.901 57 V CB 2.005 33.842 31.823 0.022 0.000 1.003 57 V HN 0.740 nan 8.190 nan 0.000 0.425 58 I N 0.608 121.195 120.570 0.029 0.000 3.108 58 I HA 0.895 5.064 4.170 -0.002 0.000 0.312 58 I C 0.169 176.300 176.117 0.023 0.000 1.095 58 I CA -0.615 60.699 61.300 0.022 0.000 1.000 58 I CB 2.544 40.557 38.000 0.022 0.000 1.229 58 I HN 0.673 nan 8.210 nan 0.000 0.454 59 T N -1.136 113.429 114.554 0.018 0.000 2.897 59 T HA 0.308 4.658 4.350 -0.002 0.000 0.278 59 T C 0.758 175.471 174.700 0.021 0.000 0.981 59 T CA -0.508 61.602 62.100 0.017 0.000 0.973 59 T CB 1.818 70.693 68.868 0.012 0.000 1.092 59 T HN 0.903 nan 8.240 nan 0.000 0.543 60 K N -0.010 120.401 120.400 0.019 0.000 2.057 60 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 60 K C 1.376 177.993 176.600 0.029 0.000 1.050 60 K CA 1.719 58.019 56.287 0.021 0.000 0.935 60 K CB -0.386 32.123 32.500 0.013 0.000 0.715 60 K HN 0.606 nan 8.250 nan 0.000 0.439 61 D N 0.842 121.255 120.400 0.022 0.000 2.117 61 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 61 D C 1.660 177.979 176.300 0.031 0.000 0.987 61 D CA 1.164 55.179 54.000 0.024 0.000 0.829 61 D CB 0.014 40.822 40.800 0.014 0.000 0.961 61 D HN 0.341 nan 8.370 nan 0.000 0.460 62 E N 0.077 120.292 120.200 0.025 0.000 2.077 62 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 62 E C 2.066 178.685 176.600 0.032 0.000 0.989 62 E CA 0.962 57.374 56.400 0.020 0.000 0.800 62 E CB -0.040 29.666 29.700 0.011 0.000 0.746 62 E HN 0.220 nan 8.360 nan 0.000 0.452 63 A N 1.108 123.955 122.820 0.045 0.000 1.902 63 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 63 A C 1.922 179.584 177.584 0.129 0.000 1.181 63 A CA 1.578 53.656 52.037 0.068 0.000 0.623 63 A CB -0.417 18.617 19.000 0.057 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.684 119.594 120.200 0.129 0.000 2.110 64 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 64 E C 2.063 178.786 176.600 0.204 0.000 0.988 64 E CA 1.398 57.920 56.400 0.204 0.000 0.804 64 E CB -0.061 29.715 29.700 0.127 0.000 0.745 64 E HN 0.657 nan 8.360 nan 0.000 0.458 65 K N 0.659 121.131 120.400 0.120 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 65 K C 2.012 178.681 176.600 0.115 0.000 1.049 65 K CA 0.849 57.192 56.287 0.092 0.000 0.933 65 K CB -0.012 32.514 32.500 0.045 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.242 121.522 121.223 0.096 0.000 2.042 66 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 66 L C 2.399 179.432 176.870 0.272 0.000 1.076 66 L CA 1.025 55.902 54.840 0.062 0.000 0.749 66 L CB -0.507 41.477 42.059 -0.124 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.460 121.510 119.950 0.167 0.000 2.095 67 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 67 F C 2.487 178.480 175.800 0.322 0.000 1.104 67 F CA 1.521 59.690 58.000 0.281 0.000 1.232 67 F CB -0.578 38.575 39.000 0.255 0.000 0.987 67 F HN 0.130 nan 8.300 nan 0.000 0.475 68 N N 0.448 119.287 118.700 0.232 0.000 2.069 68 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 68 N C 1.873 177.460 175.510 0.129 0.000 1.031 68 N CA 1.698 54.849 53.050 0.168 0.000 0.852 68 N CB -0.601 37.950 38.487 0.107 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N 0.483 120.362 119.800 0.132 0.000 2.096 69 Q HA -0.137 4.203 4.340 -0.002 0.000 0.204 69 Q C 1.186 177.255 176.000 0.116 0.000 0.982 69 Q CA 1.276 57.142 55.803 0.104 0.000 0.850 69 Q CB -0.022 28.770 28.738 0.090 0.000 0.901 69 Q HN 0.330 nan 8.270 nan 0.000 0.422 70 D N -0.350 120.163 120.400 0.188 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 70 D C 1.910 178.329 176.300 0.198 0.000 0.978 70 D CA 0.754 54.875 54.000 0.202 0.000 0.833 70 D CB -0.054 40.937 40.800 0.318 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 0.912 120.888 119.914 0.103 0.000 2.358 71 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 71 V C 2.074 178.146 176.094 -0.036 0.000 1.047 71 V CA 1.577 63.833 62.300 -0.073 0.000 1.035 71 V CB -0.362 31.093 31.823 -0.614 0.000 0.658 71 V HN 0.056 nan 8.190 nan 0.000 0.452 72 D N 0.328 120.730 120.400 0.004 0.000 2.116 72 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 72 D C 2.153 178.454 176.300 0.001 0.000 0.998 72 D CA 1.752 55.760 54.000 0.013 0.000 0.836 72 D CB -0.183 40.640 40.800 0.038 0.000 0.951 72 D HN 0.380 nan 8.370 nan 0.000 0.449 73 A N 0.404 123.232 122.820 0.013 0.000 1.902 73 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 73 A C 2.352 179.923 177.584 -0.021 0.000 1.181 73 A CA 2.376 54.411 52.037 -0.004 0.000 0.623 73 A CB -1.024 17.976 19.000 -0.001 0.000 0.818 73 A HN 0.298 nan 8.150 nan 0.000 0.443 74 A N -0.442 122.377 122.820 -0.002 0.000 1.883 74 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 74 A C 2.246 179.797 177.584 -0.054 0.000 1.186 74 A CA 1.991 54.026 52.037 -0.003 0.000 0.624 74 A CB -1.110 17.943 19.000 0.089 0.000 0.822 74 A HN 0.442 nan 8.150 nan 0.000 0.444 75 V N -0.192 119.682 119.914 -0.067 0.000 2.287 75 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 75 V C 2.666 178.661 176.094 -0.165 0.000 1.053 75 V CA 2.433 64.649 62.300 -0.140 0.000 1.027 75 V CB -0.821 30.945 31.823 -0.096 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N -0.072 120.371 120.500 -0.095 0.000 2.092 76 R HA -0.052 4.287 4.340 -0.002 0.000 0.231 76 R C 2.479 178.728 176.300 -0.084 0.000 1.119 76 R CA 1.232 57.282 56.100 -0.083 0.000 0.970 76 R CB -0.770 29.503 30.300 -0.046 0.000 0.864 76 R HN 0.601 nan 8.270 nan 0.000 0.440 77 G N 1.175 109.930 108.800 -0.075 0.000 2.440 77 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 77 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 77 G C 1.417 176.266 174.900 -0.084 0.000 1.154 77 G CA 0.686 45.746 45.100 -0.066 0.000 0.767 77 G HN 0.164 nan 8.290 nan 0.000 0.552 78 I N 0.450 120.944 120.570 -0.126 0.000 2.127 78 I HA -0.176 3.993 4.170 -0.002 0.000 0.241 78 I C 2.623 178.639 176.117 -0.168 0.000 1.075 78 I CA 0.932 62.133 61.300 -0.165 0.000 1.334 78 I CB -0.187 37.625 38.000 -0.313 0.000 1.040 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 L N -0.131 120.970 121.223 -0.205 0.000 2.362 79 L HA -0.131 4.208 4.340 -0.002 0.000 0.219 79 L C 2.406 179.234 176.870 -0.071 0.000 1.134 79 L CA 0.977 55.730 54.840 -0.144 0.000 0.807 79 L CB -0.477 41.498 42.059 -0.139 0.000 0.927 79 L HN 0.184 nan 8.230 nan 0.000 0.447 80 R N -0.820 119.642 120.500 -0.063 0.000 2.254 80 R HA 0.066 4.405 4.340 -0.002 0.000 0.195 80 R C 0.666 176.949 176.300 -0.029 0.000 0.957 80 R CA -0.139 55.938 56.100 -0.038 0.000 1.024 80 R CB 0.066 30.345 30.300 -0.035 0.000 0.952 80 R HN 0.195 nan 8.270 nan 0.000 0.484 81 N N 1.088 119.768 118.700 -0.034 0.000 2.411 81 N HA 0.060 4.799 4.740 -0.002 0.000 0.259 81 N C 0.506 176.011 175.510 -0.008 0.000 1.103 81 N CA 0.068 53.106 53.050 -0.020 0.000 0.954 81 N CB 1.632 40.107 38.487 -0.021 0.000 1.085 81 N HN 0.070 nan 8.380 nan 0.000 0.485 82 A N 4.385 127.204 122.820 -0.002 0.000 2.024 82 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 82 A C 1.842 179.433 177.584 0.011 0.000 1.164 82 A CA 1.474 53.514 52.037 0.005 0.000 0.643 82 A CB 0.015 19.017 19.000 0.003 0.000 0.806 82 A HN 0.639 nan 8.150 nan 0.000 0.451 83 K N -0.680 119.726 120.400 0.011 0.000 2.262 83 K HA 0.283 4.602 4.320 -0.002 0.000 0.200 83 K C 1.590 178.207 176.600 0.027 0.000 1.049 83 K CA 0.552 56.850 56.287 0.017 0.000 0.979 83 K CB -0.130 32.380 32.500 0.016 0.000 0.773 83 K HN 0.489 nan 8.250 nan 0.000 0.474 84 L N 0.038 121.276 121.223 0.025 0.000 2.168 84 L HA 0.077 4.416 4.340 -0.002 0.000 0.203 84 L C 2.286 179.199 176.870 0.071 0.000 1.078 84 L CA 0.609 55.474 54.840 0.041 0.000 0.780 84 L CB -0.272 41.797 42.059 0.017 0.000 0.939 84 L HN 0.057 nan 8.230 nan 0.000 0.451 85 K N 0.692 121.118 120.400 0.044 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.002 0.000 0.212 85 K C -0.572 176.104 176.600 0.128 0.000 1.050 85 K CA 1.927 58.257 56.287 0.071 0.000 0.927 85 K CB -0.801 31.718 32.500 0.032 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.447 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.441 178.794 177.300 0.089 0.000 1.149 86 P CA 1.014 64.159 63.100 0.076 0.000 0.817 86 P CB -0.002 31.724 31.700 0.045 0.000 0.785 87 V N -1.052 118.922 119.914 0.101 0.000 2.270 87 V HA -0.247 3.873 4.120 -0.002 0.000 0.245 87 V C 2.496 178.678 176.094 0.146 0.000 1.043 87 V CA 1.637 63.998 62.300 0.101 0.000 1.014 87 V CB -1.626 30.251 31.823 0.090 0.000 0.645 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.543 121.872 120.300 0.049 0.000 2.165 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.286 88 Y C 2.291 178.223 175.900 0.052 0.000 1.155 88 Y CA 2.140 60.275 58.100 0.057 0.000 1.164 88 Y CB -0.290 38.194 38.460 0.041 0.000 0.978 88 Y HN 0.301 nan 8.280 nan 0.000 0.513 89 D N -1.041 119.471 120.400 0.187 0.000 2.264 89 D HA -0.128 4.511 4.640 -0.002 0.000 0.208 89 D C 2.314 178.629 176.300 0.024 0.000 0.966 89 D CA 1.416 55.472 54.000 0.094 0.000 0.864 89 D CB -0.293 40.578 40.800 0.119 0.000 0.933 89 D HN 0.483 nan 8.370 nan 0.000 0.499 90 S N -0.765 114.956 115.700 0.035 0.000 2.527 90 S HA 0.054 4.523 4.470 -0.002 0.000 0.222 90 S C 0.972 175.599 174.600 0.045 0.000 0.985 90 S CA -0.168 58.054 58.200 0.036 0.000 0.921 90 S CB -0.079 63.147 63.200 0.043 0.000 0.772 90 S HN 0.075 nan 8.310 nan 0.000 0.529 91 L N 3.004 124.230 121.223 0.005 0.000 2.421 91 L HA 0.364 4.703 4.340 -0.002 0.000 0.263 91 L C 0.633 177.465 176.870 -0.064 0.000 1.122 91 L CA -0.905 53.943 54.840 0.014 0.000 0.804 91 L CB 0.471 42.520 42.059 -0.017 0.000 1.150 91 L HN 0.384 nan 8.230 nan 0.000 0.457 92 D N 1.065 121.433 120.400 -0.054 0.000 2.398 92 D HA 0.084 4.723 4.640 -0.002 0.000 0.247 92 D C 0.765 176.976 176.300 -0.149 0.000 1.227 92 D CA -0.153 53.791 54.000 -0.093 0.000 0.980 92 D CB 1.289 42.027 40.800 -0.102 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.444 123.191 122.820 -0.123 0.000 1.933 93 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 93 A C 2.377 179.861 177.584 -0.166 0.000 1.175 93 A CA 1.488 53.459 52.037 -0.111 0.000 0.628 93 A CB -0.874 18.109 19.000 -0.028 0.000 0.814 93 A HN 0.433 nan 8.150 nan 0.000 0.444 94 V N 0.033 119.775 119.914 -0.287 0.000 2.270 94 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 94 V C 2.576 178.354 176.094 -0.527 0.000 1.043 94 V CA 2.179 64.135 62.300 -0.574 0.000 1.014 94 V CB -0.862 30.479 31.823 -0.802 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.045 120.220 120.500 -0.391 0.000 2.127 95 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 95 R C 2.483 178.681 176.300 -0.169 0.000 1.134 95 R CA 1.345 57.277 56.100 -0.280 0.000 0.975 95 R CB -0.372 29.851 30.300 -0.128 0.000 0.865 95 R HN 0.524 nan 8.270 nan 0.000 0.447 96 R N 0.377 120.769 120.500 -0.180 0.000 2.096 96 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 96 R C 2.324 178.609 176.300 -0.025 0.000 1.127 96 R CA 1.289 57.299 56.100 -0.149 0.000 0.968 96 R CB -0.358 29.694 30.300 -0.414 0.000 0.861 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 A N 1.452 124.217 122.820 -0.093 0.000 1.933 97 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 97 A C 2.388 179.895 177.584 -0.128 0.000 1.175 97 A CA 1.580 53.597 52.037 -0.033 0.000 0.628 97 A CB -0.552 18.518 19.000 0.116 0.000 0.814 97 A HN 0.384 nan 8.150 nan 0.000 0.444 98 A N -0.640 121.978 122.820 -0.337 0.000 1.933 98 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 98 A C 2.094 179.492 177.584 -0.310 0.000 1.175 98 A CA 1.670 53.371 52.037 -0.560 0.000 0.628 98 A CB -0.502 17.657 19.000 -1.402 0.000 0.814 98 A HN 0.639 nan 8.150 nan 0.000 0.444 99 L N -0.197 121.011 121.223 -0.024 0.000 2.109 99 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 99 L C 2.114 179.064 176.870 0.133 0.000 1.086 99 L CA 1.446 56.436 54.840 0.250 0.000 0.760 99 L CB -0.383 41.889 42.059 0.355 0.000 0.910 99 L HN 0.415 nan 8.230 nan 0.000 0.437 100 I N -0.247 120.389 120.570 0.111 0.000 2.286 100 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 100 I C 2.351 178.511 176.117 0.073 0.000 1.115 100 I CA 1.185 62.535 61.300 0.083 0.000 1.392 100 I CB -0.591 37.445 38.000 0.059 0.000 1.065 100 I HN 0.426 nan 8.210 nan 0.000 0.418 101 N N 1.488 120.205 118.700 0.028 0.000 2.069 101 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 101 N C 1.959 177.537 175.510 0.112 0.000 1.031 101 N CA 1.829 54.910 53.050 0.051 0.000 0.852 101 N CB -0.132 38.372 38.487 0.028 0.000 1.018 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N -0.042 119.580 119.600 0.036 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 102 M C 2.232 178.503 176.300 -0.048 0.000 1.066 102 M CA 1.207 56.448 55.300 -0.098 0.000 1.107 102 M CB -0.253 32.178 32.600 -0.281 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.273 119.649 119.914 0.014 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 103 V C 2.095 178.235 176.094 0.078 0.000 1.051 103 V CA 1.774 64.088 62.300 0.023 0.000 1.048 103 V CB -0.730 31.106 31.823 0.021 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.517 120.459 119.950 -0.012 0.000 2.171 104 F HA -0.213 4.312 4.527 -0.002 0.000 0.300 104 F C 2.533 178.354 175.800 0.035 0.000 1.090 104 F CA 2.286 60.296 58.000 0.017 0.000 1.293 104 F CB -0.102 38.925 39.000 0.045 0.000 1.013 104 F HN 0.127 nan 8.300 nan 0.000 0.486 105 Q N 0.071 120.053 119.800 0.303 0.000 2.062 105 Q HA -0.150 4.189 4.340 -0.002 0.000 0.196 105 Q C 1.941 177.998 176.000 0.095 0.000 0.967 105 Q CA 1.859 57.801 55.803 0.232 0.000 0.832 105 Q CB -0.037 28.859 28.738 0.265 0.000 0.899 105 Q HN 0.619 nan 8.270 nan 0.000 0.442 106 M N -2.549 117.067 119.600 0.028 0.000 2.306 106 M HA 0.406 4.885 4.480 -0.002 0.000 0.292 106 M C 0.455 176.748 176.300 -0.011 0.000 1.018 106 M CA 0.470 55.776 55.300 0.010 0.000 1.007 106 M CB 1.394 33.985 32.600 -0.014 0.000 1.510 106 M HN 0.093 nan 8.290 nan 0.000 0.537 107 G N 2.652 111.433 108.800 -0.031 0.000 2.733 107 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.686 107 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.686 107 G C 0.023 174.907 174.900 -0.027 0.000 1.373 107 G CA 0.122 45.197 45.100 -0.042 0.000 0.838 107 G HN 0.714 nan 8.290 nan 0.000 0.588 108 E N -0.566 119.617 120.200 -0.029 0.000 2.204 108 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 108 E C 2.184 178.781 176.600 -0.004 0.000 0.990 108 E CA 2.189 58.577 56.400 -0.020 0.000 0.821 108 E CB -0.309 29.374 29.700 -0.028 0.000 0.750 108 E HN 0.719 nan 8.360 nan 0.000 0.477 109 T N -0.759 113.792 114.554 -0.005 0.000 2.732 109 T HA 0.009 4.358 4.350 -0.002 0.000 0.261 109 T C 2.069 176.788 174.700 0.031 0.000 1.040 109 T CA 0.894 62.998 62.100 0.007 0.000 1.145 109 T CB -0.919 67.947 68.868 -0.004 0.000 0.866 109 T HN 0.312 nan 8.240 nan 0.000 0.427 110 G N 1.418 110.239 108.800 0.035 0.000 2.440 110 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.218 110 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.218 110 G C 1.669 176.658 174.900 0.149 0.000 1.154 110 G CA 1.078 46.225 45.100 0.078 0.000 0.767 110 G HN 0.466 nan 8.290 nan 0.000 0.552 111 V N 1.527 121.487 119.914 0.076 0.000 2.453 111 V HA -0.060 4.059 4.120 -0.002 0.000 0.247 111 V C 3.305 179.490 176.094 0.151 0.000 1.048 111 V CA 1.632 63.977 62.300 0.076 0.000 1.049 111 V CB -0.924 30.862 31.823 -0.061 0.000 0.672 111 V HN 0.478 nan 8.190 nan 0.000 0.457 112 A N 1.139 124.011 122.820 0.087 0.000 1.940 112 A HA -0.240 4.079 4.320 -0.002 0.000 0.221 112 A C 2.293 179.925 177.584 0.079 0.000 1.190 112 A CA 2.170 54.247 52.037 0.066 0.000 0.647 112 A CB -1.298 17.724 19.000 0.037 0.000 0.821 112 A HN 0.600 nan 8.150 nan 0.000 0.457 113 G N -2.834 106.020 108.800 0.091 0.000 2.708 113 G HA2 0.119 4.078 3.960 -0.002 0.000 0.210 113 G HA3 0.119 4.078 3.960 -0.002 0.000 0.210 113 G C 0.289 175.137 174.900 -0.087 0.000 1.141 113 G CA 0.249 45.354 45.100 0.008 0.000 0.788 113 G HN 0.385 nan 8.290 nan 0.000 0.531 114 F N 0.140 120.072 119.950 -0.030 0.000 2.664 114 F HA 0.504 5.029 4.527 -0.003 0.000 0.322 114 F C 1.448 177.225 175.800 -0.038 0.000 1.324 114 F CA -0.309 57.671 58.000 -0.033 0.000 1.154 114 F CB 0.787 39.749 39.000 -0.063 0.000 1.236 114 F HN 0.168 nan 8.300 nan 0.000 0.532 115 A N 0.162 122.996 122.820 0.023 0.000 4.546 115 A HA -0.465 3.854 4.320 -0.002 0.000 0.248 115 A C 1.479 179.063 177.584 -0.000 0.000 0.629 115 A CA 3.067 55.106 52.037 0.002 0.000 1.060 115 A CB -1.520 17.473 19.000 -0.012 0.000 0.970 115 A HN 0.747 nan 8.150 nan 0.000 0.526 116 N N -3.424 115.284 118.700 0.013 0.000 3.326 116 N HA 0.148 4.887 4.740 -0.002 0.000 0.234 116 N C 1.375 176.900 175.510 0.024 0.000 1.050 116 N CA 0.700 53.755 53.050 0.010 0.000 1.141 116 N CB -0.541 37.945 38.487 -0.002 0.000 1.551 116 N HN 0.152 nan 8.380 nan 0.000 0.630 117 S N 1.119 116.865 115.700 0.076 0.000 2.368 117 S HA 0.027 4.496 4.470 -0.002 0.000 0.225 117 S C 1.861 176.450 174.600 -0.019 0.000 1.030 117 S CA 0.970 59.206 58.200 0.059 0.000 0.999 117 S CB -0.610 62.684 63.200 0.157 0.000 0.844 117 S HN 0.224 nan 8.310 nan 0.000 0.459 118 L N 1.126 122.350 121.223 0.002 0.000 2.083 118 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 118 L C 2.835 179.684 176.870 -0.036 0.000 1.083 118 L CA 1.298 56.117 54.840 -0.037 0.000 0.752 118 L CB -0.579 41.480 42.059 0.000 0.000 0.899 118 L HN 0.319 nan 8.230 nan 0.000 0.433 119 R N 0.515 121.001 120.500 -0.023 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 119 R C 2.292 178.552 176.300 -0.066 0.000 1.131 119 R CA 1.377 57.455 56.100 -0.036 0.000 0.960 119 R CB -0.117 30.167 30.300 -0.027 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.422 119.980 119.600 -0.069 0.000 2.229 120 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 120 M C 2.130 178.337 176.300 -0.155 0.000 1.063 120 M CA 1.401 56.639 55.300 -0.103 0.000 1.114 120 M CB -0.049 32.508 32.600 -0.072 0.000 1.387 120 M HN 0.183 nan 8.290 nan 0.000 0.420 121 L N -0.615 120.541 121.223 -0.112 0.000 2.056 121 L HA -0.234 4.105 4.340 -0.002 0.000 0.207 121 L C 2.589 179.391 176.870 -0.113 0.000 1.078 121 L CA 1.389 56.185 54.840 -0.073 0.000 0.749 121 L CB -0.667 41.356 42.059 -0.060 0.000 0.901 121 L HN 0.370 nan 8.230 nan 0.000 0.433 122 Q N -0.050 119.703 119.800 -0.079 0.000 2.135 122 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 122 Q C 1.978 177.898 176.000 -0.132 0.000 0.981 122 Q CA 1.536 57.301 55.803 -0.063 0.000 0.856 122 Q CB 0.091 28.806 28.738 -0.037 0.000 0.902 122 Q HN 0.548 nan 8.270 nan 0.000 0.425 123 Q N -0.338 119.351 119.800 -0.185 0.000 2.444 123 Q HA 0.006 4.345 4.340 -0.002 0.000 0.206 123 Q C -0.361 175.415 176.000 -0.374 0.000 0.948 123 Q CA 0.257 55.929 55.803 -0.217 0.000 0.946 123 Q CB 0.431 29.064 28.738 -0.174 0.000 1.027 123 Q HN 0.209 nan 8.270 nan 0.000 0.513 124 K N 0.098 120.114 120.400 -0.639 0.000 3.230 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.285 124 K C -0.727 175.080 176.600 -1.321 0.000 1.196 124 K CA 0.543 56.034 56.287 -1.328 0.000 0.838 124 K CB -1.370 30.606 32.500 -0.874 0.000 1.262 124 K HN 0.249 nan 8.250 nan 0.000 0.492 125 R N 0.418 120.467 120.500 -0.752 0.000 2.825 125 R HA 0.118 4.457 4.340 -0.002 0.000 0.261 125 R C 0.674 176.837 176.300 -0.229 0.000 1.341 125 R CA -0.366 55.479 56.100 -0.426 0.000 1.353 125 R CB -0.193 29.973 30.300 -0.223 0.000 1.191 125 R HN 0.259 nan 8.270 nan 0.000 0.590 126 W N 1.045 122.342 121.300 -0.005 0.000 2.354 126 W HA -0.166 4.494 4.660 -0.000 0.000 0.315 126 W C 1.261 177.788 176.519 0.013 0.000 1.206 126 W CA 0.427 57.777 57.345 0.008 0.000 1.290 126 W CB -0.099 29.375 29.460 0.023 0.000 1.152 126 W HN 0.385 nan 8.180 nan 0.000 0.489 127 D N 0.388 120.924 120.400 0.226 0.000 2.123 127 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 127 D C 1.807 178.157 176.300 0.083 0.000 0.992 127 D CA 1.744 55.824 54.000 0.133 0.000 0.833 127 D CB -0.510 40.344 40.800 0.090 0.000 0.954 127 D HN 0.321 nan 8.370 nan 0.000 0.455 128 E N 0.532 120.760 120.200 0.046 0.000 2.047 128 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 128 E C 2.145 178.763 176.600 0.030 0.000 0.987 128 E CA 1.028 57.440 56.400 0.019 0.000 0.799 128 E CB -0.136 29.554 29.700 -0.016 0.000 0.752 128 E HN 0.212 nan 8.360 nan 0.000 0.449 129 A N 1.702 124.546 122.820 0.039 0.000 1.940 129 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 129 A C 2.432 180.063 177.584 0.077 0.000 1.176 129 A CA 1.730 53.791 52.037 0.041 0.000 0.631 129 A CB -0.748 18.269 19.000 0.029 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.446 130 A N -0.589 122.298 122.820 0.112 0.000 1.908 130 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 130 A C 2.248 179.869 177.584 0.063 0.000 1.181 130 A CA 1.905 54.016 52.037 0.123 0.000 0.627 130 A CB -0.951 18.129 19.000 0.135 0.000 0.818 130 A HN 0.404 nan 8.150 nan 0.000 0.445 131 V N 0.947 120.882 119.914 0.035 0.000 2.307 131 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 131 V C 2.489 178.581 176.094 -0.004 0.000 1.045 131 V CA 2.121 64.416 62.300 -0.008 0.000 1.024 131 V CB -0.921 30.901 31.823 -0.003 0.000 0.651 131 V HN 0.735 nan 8.190 nan 0.000 0.449 132 N N 0.137 118.856 118.700 0.032 0.000 2.120 132 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 132 N C 1.928 177.512 175.510 0.123 0.000 1.024 132 N CA 1.414 54.495 53.050 0.052 0.000 0.852 132 N CB -0.078 38.441 38.487 0.052 0.000 1.003 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 L N 0.830 122.163 121.223 0.183 0.000 2.127 133 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 133 L C 2.475 179.555 176.870 0.351 0.000 1.089 133 L CA 1.174 56.244 54.840 0.383 0.000 0.757 133 L CB -0.367 41.922 42.059 0.385 0.000 0.899 133 L HN 0.194 nan 8.230 nan 0.000 0.434 134 A N -0.471 122.362 122.820 0.020 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 134 A C 1.274 178.703 177.584 -0.259 0.000 1.153 134 A CA 0.743 52.524 52.037 -0.427 0.000 0.692 134 A CB -0.250 18.302 19.000 -0.747 0.000 0.799 134 A HN 0.286 nan 8.150 nan 0.000 0.458 135 K N 1.831 122.207 120.400 -0.039 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 135 K C -0.572 176.077 176.600 0.081 0.000 1.249 135 K CA 0.285 56.578 56.287 0.012 0.000 1.193 135 K CB -0.266 32.232 32.500 -0.004 0.000 1.674 135 K HN 0.486 nan 8.250 nan 0.000 0.302 136 S N -1.039 114.769 115.700 0.180 0.000 2.550 136 S HA 0.278 4.747 4.470 -0.002 0.000 0.270 136 S C 0.546 175.318 174.600 0.285 0.000 1.145 136 S CA -1.149 57.185 58.200 0.224 0.000 0.852 136 S CB 2.103 65.575 63.200 0.454 0.000 1.119 136 S HN 0.452 nan 8.310 nan 0.000 0.465 137 R N -0.174 120.464 120.500 0.230 0.000 2.105 137 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 137 R C 1.848 178.342 176.300 0.324 0.000 1.135 137 R CA 2.165 58.400 56.100 0.226 0.000 0.967 137 R CB -0.476 29.931 30.300 0.178 0.000 0.861 137 R HN 0.816 nan 8.270 nan 0.000 0.442 138 W N 0.644 122.089 121.300 0.240 0.000 2.304 138 W HA -0.321 4.339 4.660 -0.000 0.000 0.315 138 W C 1.887 178.553 176.519 0.246 0.000 1.233 138 W CA 1.982 59.484 57.345 0.262 0.000 1.261 138 W CB -1.024 28.669 29.460 0.388 0.000 1.150 138 W HN 0.197 nan 8.180 nan 0.000 0.494 139 Y N 1.547 121.888 120.300 0.068 0.000 2.163 139 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 139 Y C 2.197 178.021 175.900 -0.127 0.000 1.136 139 Y CA 2.745 60.704 58.100 -0.236 0.000 1.147 139 Y CB -1.023 37.397 38.460 -0.067 0.000 0.987 139 Y HN 0.030 nan 8.280 nan 0.000 0.509 140 N N -0.559 118.210 118.700 0.115 0.000 2.223 140 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 140 N C 1.643 177.115 175.510 -0.064 0.000 1.016 140 N CA 1.352 54.407 53.050 0.009 0.000 0.863 140 N CB -0.065 38.484 38.487 0.104 0.000 0.983 140 N HN 0.379 nan 8.380 nan 0.000 0.429 141 Q N -0.470 119.319 119.800 -0.019 0.000 2.123 141 Q HA 0.054 4.393 4.340 -0.002 0.000 0.196 141 Q C 0.591 176.549 176.000 -0.069 0.000 0.958 141 Q CA 1.111 56.906 55.803 -0.014 0.000 0.841 141 Q CB -0.022 28.752 28.738 0.060 0.000 0.915 141 Q HN 0.438 nan 8.270 nan 0.000 0.455 142 T N -1.601 112.877 114.554 -0.127 0.000 3.466 142 T HA 0.293 4.642 4.350 -0.002 0.000 0.297 142 T C -2.278 172.208 174.700 -0.356 0.000 1.640 142 T CA -1.597 60.401 62.100 -0.169 0.000 1.631 142 T CB 1.235 70.075 68.868 -0.048 0.000 0.928 142 T HN -0.095 nan 8.240 nan 0.000 0.688 143 P HA -0.102 nan 4.420 nan 0.000 0.215 143 P C 1.254 178.291 177.300 -0.439 0.000 1.153 143 P CA 1.136 63.839 63.100 -0.662 0.000 0.853 143 P CB 0.200 31.528 31.700 -0.619 0.000 0.788 144 N N -0.271 118.267 118.700 -0.269 0.000 2.188 144 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 144 N C 2.032 177.442 175.510 -0.167 0.000 1.018 144 N CA 0.813 53.750 53.050 -0.189 0.000 0.858 144 N CB -0.594 37.813 38.487 -0.134 0.000 0.989 144 N HN 0.215 nan 8.380 nan 0.000 0.426 145 R N 1.028 121.440 120.500 -0.146 0.000 2.066 145 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 145 R C 2.084 178.323 176.300 -0.102 0.000 1.131 145 R CA 1.260 57.321 56.100 -0.065 0.000 0.955 145 R CB -0.188 30.133 30.300 0.034 0.000 0.851 145 R HN 0.133 nan 8.270 nan 0.000 0.432 146 A N 1.538 124.140 122.820 -0.363 0.000 1.908 146 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 146 A C 1.998 179.436 177.584 -0.243 0.000 1.181 146 A CA 1.710 53.321 52.037 -0.711 0.000 0.627 146 A CB -0.397 17.773 19.000 -1.383 0.000 0.818 146 A HN 0.361 nan 8.150 nan 0.000 0.445 147 K N -0.672 119.638 120.400 -0.150 0.000 2.103 147 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 147 K C 2.309 178.901 176.600 -0.013 0.000 1.048 147 K CA 1.524 57.805 56.287 -0.009 0.000 0.930 147 K CB -0.214 32.267 32.500 -0.031 0.000 0.716 147 K HN 0.432 nan 8.250 nan 0.000 0.444 148 R N 0.477 120.932 120.500 -0.074 0.000 2.073 148 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 148 R C 2.378 178.723 176.300 0.076 0.000 1.134 148 R CA 1.246 57.270 56.100 -0.126 0.000 0.952 148 R CB -0.480 29.572 30.300 -0.413 0.000 0.850 148 R HN 0.006 nan 8.270 nan 0.000 0.433 149 V N 1.491 121.508 119.914 0.172 0.000 2.295 149 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 149 V C 2.282 178.482 176.094 0.177 0.000 1.049 149 V CA 1.728 64.156 62.300 0.214 0.000 1.024 149 V CB -0.387 31.684 31.823 0.413 0.000 0.648 149 V HN 0.272 nan 8.190 nan 0.000 0.447 150 I N -0.002 120.752 120.570 0.307 0.000 2.264 150 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 150 I C 2.482 178.730 176.117 0.218 0.000 1.111 150 I CA 1.814 63.329 61.300 0.359 0.000 1.382 150 I CB -0.539 37.622 38.000 0.269 0.000 1.060 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.240 114.383 114.554 0.114 0.000 2.867 151 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 151 T C 1.874 176.578 174.700 0.007 0.000 1.057 151 T CA 1.775 63.908 62.100 0.055 0.000 1.136 151 T CB -0.209 68.672 68.868 0.022 0.000 0.874 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.510 116.051 114.554 -0.021 0.000 2.812 152 T HA 0.021 4.370 4.350 -0.002 0.000 0.264 152 T C 1.513 176.070 174.700 -0.238 0.000 1.042 152 T CA 0.844 62.841 62.100 -0.172 0.000 1.140 152 T CB -0.372 68.373 68.868 -0.206 0.000 0.870 152 T HN 0.253 nan 8.240 nan 0.000 0.445 153 F N 1.389 121.271 119.950 -0.113 0.000 2.146 153 F HA 0.128 4.654 4.527 -0.001 0.000 0.298 153 F C 2.547 178.201 175.800 -0.244 0.000 1.096 153 F CA 0.527 58.431 58.000 -0.159 0.000 1.275 153 F CB -0.465 38.550 39.000 0.024 0.000 1.008 153 F HN -0.024 nan 8.300 nan 0.000 0.480 154 R N -0.017 120.547 120.500 0.107 0.000 2.070 154 R HA -0.157 4.182 4.340 -0.002 0.000 0.233 154 R C 2.158 178.366 176.300 -0.152 0.000 1.137 154 R CA 2.237 58.365 56.100 0.048 0.000 0.945 154 R CB -0.458 29.901 30.300 0.098 0.000 0.845 154 R HN 0.400 nan 8.270 nan 0.000 0.430 155 T N -4.169 110.282 114.554 -0.172 0.000 3.051 155 T HA 0.187 4.536 4.350 -0.002 0.000 0.255 155 T C 1.342 175.842 174.700 -0.333 0.000 1.085 155 T CA 0.516 62.491 62.100 -0.209 0.000 1.109 155 T CB 0.536 69.331 68.868 -0.122 0.000 0.921 155 T HN 0.434 nan 8.240 nan 0.000 0.488 156 G N 1.835 110.382 108.800 -0.421 0.000 2.168 156 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.257 156 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.257 156 G C 0.261 174.918 174.900 -0.406 0.000 0.997 156 G CA 0.847 45.672 45.100 -0.460 0.000 0.708 156 G HN 1.216 nan 8.290 nan 0.000 0.520 157 T N -4.650 109.697 114.554 -0.344 0.000 2.910 157 T HA 0.591 4.940 4.350 -0.002 0.000 0.287 157 T C 0.422 174.934 174.700 -0.314 0.000 1.050 157 T CA -0.474 61.449 62.100 -0.295 0.000 1.011 157 T CB 1.381 70.185 68.868 -0.107 0.000 1.195 157 T HN 0.278 nan 8.240 nan 0.000 0.540 158 W N 0.201 121.501 121.300 0.000 0.000 3.330 158 W HA 0.245 4.904 4.660 -0.001 0.000 0.348 158 W C 0.865 177.447 176.519 0.105 0.000 1.205 158 W CA -0.588 56.792 57.345 0.060 0.000 1.841 158 W CB 0.099 29.574 29.460 0.024 0.000 1.084 158 W HN 0.721 nan 8.180 nan 0.000 0.665 159 D N 0.863 121.386 120.400 0.205 0.000 2.190 159 D HA -0.229 4.410 4.640 -0.002 0.000 0.200 159 D C 2.180 178.545 176.300 0.108 0.000 0.992 159 D CA 1.702 55.783 54.000 0.135 0.000 0.854 159 D CB -0.565 40.271 40.800 0.060 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.556 122.322 122.820 0.097 0.000 2.119 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 160 A C 1.308 178.757 177.584 -0.225 0.000 1.153 160 A CA 0.717 52.706 52.037 -0.080 0.000 0.692 160 A CB -0.495 18.413 19.000 -0.154 0.000 0.799 160 A HN 0.270 nan 8.150 nan 0.000 0.458 161 Y N -0.451 119.911 120.300 0.103 0.000 2.444 161 Y HA 0.256 4.805 4.550 -0.002 0.000 0.249 161 Y C 0.800 176.727 175.900 0.046 0.000 1.134 161 Y CA 0.084 58.233 58.100 0.083 0.000 1.261 161 Y CB 0.357 38.892 38.460 0.125 0.000 1.143 161 Y HN 0.148 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543