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 1dye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA SNLAKSRWYN 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 0.000 175.804 176.300 -0.826 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.597 32.600 -1.671 0.000 1.302 2 N N 2.842 121.180 118.700 -0.603 0.000 2.902 2 N HA 0.532 5.271 4.740 -0.002 0.000 0.268 2 N C 0.032 175.404 175.510 -0.230 0.000 1.450 2 N CA -0.870 52.020 53.050 -0.267 0.000 0.819 2 N CB 0.381 38.838 38.487 -0.050 0.000 1.540 2 N HN 0.567 nan 8.380 nan 0.000 0.545 3 I N -0.309 120.210 120.570 -0.085 0.000 2.208 3 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 3 I C 1.204 177.144 176.117 -0.296 0.000 1.097 3 I CA 1.397 62.581 61.300 -0.192 0.000 1.363 3 I CB -0.554 37.295 38.000 -0.252 0.000 1.051 3 I HN 0.592 nan 8.210 nan 0.000 0.413 4 F N 0.958 120.812 119.950 -0.160 0.000 2.075 4 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 4 F C 2.541 178.369 175.800 0.048 0.000 1.113 4 F CA 1.975 59.910 58.000 -0.107 0.000 1.218 4 F CB -0.846 38.062 39.000 -0.153 0.000 0.984 4 F HN 0.105 nan 8.300 nan 0.000 0.472 5 E N -0.237 120.023 120.200 0.100 0.000 2.110 5 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 5 E C 2.221 178.761 176.600 -0.101 0.000 0.988 5 E CA 1.247 57.638 56.400 -0.014 0.000 0.804 5 E CB -0.266 29.349 29.700 -0.141 0.000 0.745 5 E HN 0.409 nan 8.360 nan 0.000 0.458 6 M N 0.573 120.028 119.600 -0.242 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.002 0.000 0.260 6 M C 2.110 178.320 176.300 -0.150 0.000 1.069 6 M CA 1.519 56.591 55.300 -0.380 0.000 1.117 6 M CB 0.004 32.346 32.600 -0.430 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.347 120.823 121.223 -0.089 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 7 L C 2.573 179.413 176.870 -0.050 0.000 1.094 7 L CA 1.059 55.851 54.840 -0.080 0.000 0.763 7 L CB -0.593 41.341 42.059 -0.207 0.000 0.908 7 L HN 0.328 nan 8.230 nan 0.000 0.437 8 R N 0.770 121.281 120.500 0.018 0.000 2.152 8 R HA -0.122 4.217 4.340 -0.002 0.000 0.232 8 R C 1.928 178.211 176.300 -0.028 0.000 1.117 8 R CA 1.488 57.543 56.100 -0.076 0.000 0.981 8 R CB -0.417 29.885 30.300 0.004 0.000 0.870 8 R HN 0.316 nan 8.270 nan 0.000 0.451 9 I N 0.032 120.620 120.570 0.030 0.000 2.406 9 I HA -0.147 4.022 4.170 -0.002 0.000 0.249 9 I C 1.189 177.364 176.117 0.097 0.000 1.122 9 I CA 1.115 62.465 61.300 0.082 0.000 1.431 9 I CB -0.145 37.967 38.000 0.186 0.000 1.087 9 I HN 0.152 nan 8.210 nan 0.000 0.424 10 D N 0.321 120.793 120.400 0.121 0.000 2.234 10 D HA -0.092 4.547 4.640 -0.002 0.000 0.205 10 D C 2.030 178.381 176.300 0.084 0.000 0.962 10 D CA 0.953 55.029 54.000 0.127 0.000 0.855 10 D CB 0.119 41.028 40.800 0.182 0.000 0.951 10 D HN 0.285 nan 8.370 nan 0.000 0.500 11 E N -0.092 120.135 120.200 0.045 0.000 2.290 11 E HA 0.242 4.591 4.350 -0.002 0.000 0.197 11 E C 1.317 177.923 176.600 0.011 0.000 0.948 11 E CA 0.514 56.953 56.400 0.064 0.000 0.895 11 E CB 0.880 30.622 29.700 0.070 0.000 0.865 11 E HN 0.171 nan 8.360 nan 0.000 0.486 12 G N 1.487 110.262 108.800 -0.042 0.000 2.760 12 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.246 12 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.246 12 G C -1.138 173.706 174.900 -0.093 0.000 1.359 12 G CA -0.198 44.859 45.100 -0.072 0.000 0.861 12 G HN 0.147 nan 8.290 nan 0.000 0.541 13 L N 0.111 121.278 121.223 -0.092 0.000 2.409 13 L HA 0.913 5.252 4.340 -0.002 0.000 0.272 13 L C -0.091 176.740 176.870 -0.065 0.000 0.980 13 L CA -0.788 54.011 54.840 -0.069 0.000 0.826 13 L CB 1.691 43.714 42.059 -0.060 0.000 1.268 13 L HN 0.820 nan 8.230 nan 0.000 0.407 14 R N 5.766 126.260 120.500 -0.011 0.000 2.533 14 R HA 0.448 4.787 4.340 -0.002 0.000 0.288 14 R C -0.227 176.130 176.300 0.095 0.000 1.039 14 R CA -0.689 55.410 56.100 -0.001 0.000 0.909 14 R CB 1.809 32.032 30.300 -0.128 0.000 1.195 14 R HN 0.707 nan 8.270 nan 0.000 0.438 15 L N 1.287 122.550 121.223 0.067 0.000 2.592 15 L HA 0.193 4.532 4.340 -0.002 0.000 0.227 15 L C 0.383 177.306 176.870 0.089 0.000 1.127 15 L CA 0.423 55.306 54.840 0.072 0.000 0.884 15 L CB -0.188 41.896 42.059 0.041 0.000 1.065 15 L HN 0.368 nan 8.230 nan 0.000 0.457 16 K N 0.632 121.108 120.400 0.127 0.000 2.426 16 K HA 0.440 4.759 4.320 -0.002 0.000 0.251 16 K C -0.356 176.369 176.600 0.209 0.000 0.941 16 K CA -0.599 55.766 56.287 0.130 0.000 0.808 16 K CB 1.714 34.273 32.500 0.098 0.000 1.265 16 K HN -0.119 nan 8.250 nan 0.000 0.432 17 I N 5.301 125.962 120.570 0.151 0.000 2.826 17 I HA -0.038 4.131 4.170 -0.002 0.000 0.295 17 I C -0.122 176.145 176.117 0.250 0.000 1.213 17 I CA 0.601 61.990 61.300 0.150 0.000 1.436 17 I CB -0.306 37.739 38.000 0.075 0.000 1.348 17 I HN 0.663 nan 8.210 nan 0.000 0.570 18 Y N 4.801 125.199 120.300 0.162 0.000 2.715 18 Y HA 0.651 5.200 4.550 -0.002 0.000 0.331 18 Y C -1.182 174.795 175.900 0.130 0.000 1.197 18 Y CA -1.552 56.627 58.100 0.131 0.000 1.079 18 Y CB 1.033 39.538 38.460 0.076 0.000 1.298 18 Y HN 0.257 nan 8.280 nan 0.000 0.477 19 K N 2.000 122.490 120.400 0.149 0.000 2.182 19 K HA 0.230 4.549 4.320 -0.002 0.000 0.262 19 K C -1.017 175.638 176.600 0.092 0.000 0.957 19 K CA -0.856 55.391 56.287 -0.066 0.000 0.842 19 K CB 1.416 33.834 32.500 -0.137 0.000 1.099 19 K HN 0.859 nan 8.250 nan 0.000 0.438 20 D N 0.460 120.839 120.400 -0.035 0.000 2.398 20 D HA -0.078 4.561 4.640 -0.002 0.000 0.264 20 D C 1.195 177.513 176.300 0.029 0.000 1.263 20 D CA -0.135 53.925 54.000 0.099 0.000 1.037 20 D CB 0.091 40.945 40.800 0.091 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -2.977 111.603 114.554 0.044 0.000 2.881 21 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 21 T C 1.076 175.727 174.700 -0.083 0.000 1.068 21 T CA 0.900 62.998 62.100 -0.002 0.000 1.131 21 T CB -0.268 68.616 68.868 0.026 0.000 0.871 21 T HN 0.414 nan 8.240 nan 0.000 0.479 22 E N 0.909 121.013 120.200 -0.160 0.000 2.479 22 E HA 0.239 4.588 4.350 -0.002 0.000 0.193 22 E C 1.639 177.886 176.600 -0.588 0.000 1.049 22 E CA 0.565 56.753 56.400 -0.353 0.000 0.870 22 E CB 0.093 29.537 29.700 -0.427 0.000 0.944 22 E HN 0.756 nan 8.360 nan 0.000 0.492 23 G N 1.163 109.710 108.800 -0.422 0.000 2.141 23 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.231 23 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.231 23 G C -0.220 174.409 174.900 -0.451 0.000 0.984 23 G CA -0.007 44.854 45.100 -0.399 0.000 0.660 23 G HN 0.161 nan 8.290 nan 0.000 0.525 24 Y N -0.419 119.769 120.300 -0.188 0.000 2.320 24 Y HA 0.632 5.181 4.550 -0.002 0.000 0.324 24 Y C 0.793 176.530 175.900 -0.273 0.000 1.190 24 Y CA -1.777 56.188 58.100 -0.225 0.000 1.215 24 Y CB 0.401 38.797 38.460 -0.108 0.000 1.221 24 Y HN 0.138 nan 8.280 nan 0.000 0.486 25 Y N 1.395 121.741 120.300 0.077 0.000 2.650 25 Y HA 0.218 4.767 4.550 -0.002 0.000 0.331 25 Y C 0.583 176.393 175.900 -0.149 0.000 1.165 25 Y CA 0.175 58.240 58.100 -0.058 0.000 1.473 25 Y CB 0.020 38.469 38.460 -0.019 0.000 1.224 25 Y HN 0.556 nan 8.280 nan 0.000 0.533 26 T N 4.508 118.947 114.554 -0.192 0.000 2.841 26 T HA 0.735 5.084 4.350 -0.002 0.000 0.296 26 T C -1.263 173.223 174.700 -0.357 0.000 1.166 26 T CA -0.727 61.160 62.100 -0.356 0.000 1.007 26 T CB 2.140 70.632 68.868 -0.628 0.000 1.253 26 T HN 0.486 nan 8.240 nan 0.000 0.511 27 I N -0.582 119.950 120.570 -0.062 0.000 3.066 27 I HA 0.555 4.724 4.170 -0.002 0.000 0.307 27 I C 0.610 176.889 176.117 0.271 0.000 1.366 27 I CA 0.359 61.757 61.300 0.162 0.000 0.972 27 I CB 1.585 39.664 38.000 0.132 0.000 1.307 27 I HN 0.909 nan 8.210 nan 0.000 0.470 28 G N 4.606 113.559 108.800 0.255 0.000 2.591 28 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.298 28 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.298 28 G C -0.029 174.962 174.900 0.152 0.000 1.195 28 G CA 0.514 45.715 45.100 0.168 0.000 0.989 28 G HN 0.755 nan 8.290 nan 0.000 0.551 29 I N 2.599 123.217 120.570 0.080 0.000 2.325 29 I HA 0.491 4.660 4.170 -0.002 0.000 0.285 29 I C 1.384 177.622 176.117 0.201 0.000 1.128 29 I CA 0.852 62.115 61.300 -0.061 0.000 1.261 29 I CB 0.326 37.941 38.000 -0.642 0.000 1.529 29 I HN 1.751 nan 8.210 nan 0.000 0.557 30 G N 2.585 111.565 108.800 0.300 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.257 30 G C 0.206 175.243 174.900 0.228 0.000 1.010 30 G CA 0.012 45.331 45.100 0.364 0.000 0.736 30 G HN 0.718 nan 8.290 nan 0.000 0.513 31 H N -0.191 118.960 119.070 0.136 0.000 3.004 31 H HA 0.507 5.062 4.556 -0.002 0.000 0.267 31 H C 0.745 176.067 175.328 -0.010 0.000 1.165 31 H CA -0.819 55.255 56.048 0.043 0.000 1.450 31 H CB 0.255 30.064 29.762 0.079 0.000 1.488 31 H HN 0.334 nan 8.280 nan 0.000 0.478 32 L N 5.643 126.627 121.223 -0.400 0.000 2.513 32 L HA 0.002 4.341 4.340 -0.002 0.000 0.272 32 L C -0.095 176.590 176.870 -0.307 0.000 1.187 32 L CA 0.615 55.285 54.840 -0.283 0.000 0.895 32 L CB 0.136 42.045 42.059 -0.250 0.000 1.147 32 L HN 0.850 nan 8.230 nan 0.000 0.483 33 L N 2.998 124.158 121.223 -0.105 0.000 2.189 33 L HA 0.238 4.577 4.340 -0.002 0.000 0.199 33 L C 0.836 177.682 176.870 -0.041 0.000 1.074 33 L CA 0.759 55.584 54.840 -0.025 0.000 0.783 33 L CB -0.084 42.005 42.059 0.050 0.000 0.955 33 L HN 0.773 nan 8.230 nan 0.000 0.460 34 T N -1.776 112.767 114.554 -0.017 0.000 2.885 34 T HA 0.227 4.576 4.350 -0.002 0.000 0.322 34 T C -0.323 174.329 174.700 -0.081 0.000 1.387 34 T CA -0.644 61.433 62.100 -0.039 0.000 1.041 34 T CB 1.632 70.511 68.868 0.019 0.000 1.287 34 T HN 0.002 nan 8.240 nan 0.000 0.491 35 K N 1.185 121.454 120.400 -0.218 0.000 2.404 35 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 35 K C 0.916 177.499 176.600 -0.028 0.000 1.023 35 K CA -0.064 55.968 56.287 -0.425 0.000 1.094 35 K CB 0.350 32.461 32.500 -0.648 0.000 0.841 35 K HN 0.495 nan 8.250 nan 0.000 0.523 36 S N 1.913 117.641 115.700 0.047 0.000 2.564 36 S HA 0.117 4.586 4.470 -0.002 0.000 0.278 36 S C -1.822 172.920 174.600 0.236 0.000 1.333 36 S CA -1.341 56.926 58.200 0.112 0.000 1.048 36 S CB 0.819 64.061 63.200 0.070 0.000 0.900 36 S HN -0.088 nan 8.310 nan 0.000 0.505 37 P HA 0.061 nan 4.420 nan 0.000 0.234 37 P C 0.104 177.599 177.300 0.326 0.000 1.167 37 P CA 0.380 63.619 63.100 0.231 0.000 0.763 37 P CB -0.032 31.746 31.700 0.129 0.000 0.835 38 S N 0.256 116.087 115.700 0.219 0.000 2.430 38 S HA 0.191 4.660 4.470 -0.002 0.000 0.289 38 S C 1.015 175.551 174.600 -0.107 0.000 1.143 38 S CA -0.692 57.562 58.200 0.091 0.000 1.067 38 S CB 0.056 63.275 63.200 0.030 0.000 0.964 38 S HN -0.132 nan 8.310 nan 0.000 0.485 39 L N 5.897 126.997 121.223 -0.204 0.000 2.265 39 L HA 0.017 4.356 4.340 -0.002 0.000 0.215 39 L C 1.668 178.346 176.870 -0.320 0.000 1.117 39 L CA 1.757 56.286 54.840 -0.519 0.000 0.782 39 L CB -0.498 41.401 42.059 -0.268 0.000 0.914 39 L HN 0.643 nan 8.230 nan 0.000 0.441 40 N N -0.389 118.212 118.700 -0.166 0.000 2.333 40 N HA 0.038 4.777 4.740 -0.002 0.000 0.178 40 N C 1.801 177.251 175.510 -0.100 0.000 1.018 40 N CA 1.126 54.111 53.050 -0.109 0.000 0.882 40 N CB -0.126 38.327 38.487 -0.057 0.000 0.984 40 N HN 0.451 nan 8.380 nan 0.000 0.434 41 A N 0.842 123.607 122.820 -0.091 0.000 2.015 41 A HA 0.088 4.407 4.320 -0.002 0.000 0.219 41 A C 2.242 179.777 177.584 -0.082 0.000 1.163 41 A CA 1.649 53.651 52.037 -0.059 0.000 0.646 41 A CB -0.366 18.622 19.000 -0.019 0.000 0.806 41 A HN 0.298 nan 8.150 nan 0.000 0.448 42 A N -0.193 122.523 122.820 -0.173 0.000 1.903 42 A HA 0.010 4.329 4.320 -0.002 0.000 0.213 42 A C 2.030 179.533 177.584 -0.134 0.000 1.185 42 A CA 1.419 53.343 52.037 -0.188 0.000 0.628 42 A CB -0.266 18.468 19.000 -0.444 0.000 0.830 42 A HN 0.469 nan 8.150 nan 0.000 0.446 43 K N -0.191 120.120 120.400 -0.148 0.000 2.211 43 K HA -0.052 4.267 4.320 -0.002 0.000 0.203 43 K C 2.303 178.872 176.600 -0.051 0.000 1.050 43 K CA 1.148 57.382 56.287 -0.088 0.000 0.945 43 K CB -0.110 32.340 32.500 -0.082 0.000 0.732 43 K HN 0.414 nan 8.250 nan 0.000 0.451 44 S N 0.828 116.497 115.700 -0.051 0.000 2.345 44 S HA -0.132 4.337 4.470 -0.002 0.000 0.220 44 S C 1.798 176.387 174.600 -0.018 0.000 1.031 44 S CA 1.065 59.247 58.200 -0.031 0.000 0.996 44 S CB -0.047 63.134 63.200 -0.031 0.000 0.882 44 S HN 0.184 nan 8.310 nan 0.000 0.445 45 E N 1.011 121.201 120.200 -0.017 0.000 2.058 45 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 45 E C 2.109 178.720 176.600 0.018 0.000 0.997 45 E CA 0.992 57.394 56.400 0.004 0.000 0.801 45 E CB -0.732 28.973 29.700 0.007 0.000 0.746 45 E HN 0.462 nan 8.360 nan 0.000 0.450 46 L N 1.897 123.126 121.223 0.011 0.000 2.042 46 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 46 L C 1.562 178.434 176.870 0.004 0.000 1.076 46 L CA 1.980 56.830 54.840 0.016 0.000 0.749 46 L CB -0.474 41.589 42.059 0.007 0.000 0.893 46 L HN -0.053 nan 8.230 nan 0.000 0.432 47 D N -0.560 119.838 120.400 -0.004 0.000 2.178 47 D HA -0.203 4.436 4.640 -0.002 0.000 0.202 47 D C 2.090 178.388 176.300 -0.003 0.000 0.974 47 D CA 1.231 55.228 54.000 -0.005 0.000 0.841 47 D CB -0.038 40.758 40.800 -0.008 0.000 0.953 47 D HN 0.452 nan 8.370 nan 0.000 0.478 48 K N 0.935 121.336 120.400 0.000 0.000 2.057 48 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 48 K C 2.011 178.614 176.600 0.005 0.000 1.049 48 K CA 1.262 57.551 56.287 0.003 0.000 0.931 48 K CB -0.001 32.502 32.500 0.006 0.000 0.714 48 K HN -0.006 nan 8.250 nan 0.000 0.440 49 A N 1.029 123.855 122.820 0.009 0.000 1.930 49 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 49 A C 1.946 179.515 177.584 -0.025 0.000 1.175 49 A CA 1.188 53.223 52.037 -0.003 0.000 0.627 49 A CB -0.304 18.693 19.000 -0.004 0.000 0.815 49 A HN 0.313 nan 8.150 nan 0.000 0.443 50 I N -1.746 118.812 120.570 -0.019 0.000 2.867 50 I HA 0.127 4.296 4.170 -0.002 0.000 0.265 50 I C 1.770 177.881 176.117 -0.010 0.000 1.162 50 I CA 1.403 62.692 61.300 -0.018 0.000 1.471 50 I CB -1.479 36.513 38.000 -0.014 0.000 1.123 50 I HN 0.517 nan 8.210 nan 0.000 0.440 51 G N 2.858 111.655 108.800 -0.007 0.000 2.142 51 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.225 51 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.225 51 G C 0.340 175.238 174.900 -0.004 0.000 1.015 51 G CA 0.448 45.546 45.100 -0.004 0.000 0.716 51 G HN 0.626 nan 8.290 nan 0.000 0.508 52 R N -1.879 118.619 120.500 -0.004 0.000 2.728 52 R HA 0.508 4.847 4.340 -0.002 0.000 0.274 52 R C -1.436 174.862 176.300 -0.003 0.000 1.030 52 R CA -0.937 55.161 56.100 -0.003 0.000 0.876 52 R CB 0.187 30.486 30.300 -0.002 0.000 1.259 52 R HN 0.013 nan 8.270 nan 0.000 0.468 53 N N 0.239 118.937 118.700 -0.003 0.000 2.415 53 N HA 0.236 4.975 4.740 -0.002 0.000 0.246 53 N C -0.186 175.322 175.510 -0.003 0.000 1.078 53 N CA -0.315 52.733 53.050 -0.004 0.000 0.942 53 N CB 0.925 39.410 38.487 -0.004 0.000 1.140 53 N HN 0.528 nan 8.380 nan 0.000 0.501 54 C N 1.377 120.676 119.300 -0.003 0.000 2.525 54 C HA 0.250 4.709 4.460 -0.002 0.000 0.291 54 C C 0.948 175.938 174.990 0.001 0.000 1.351 54 C CA -0.245 58.773 59.018 0.001 0.000 1.771 54 C CB -1.184 26.558 27.740 0.003 0.000 2.177 54 C HN 0.944 nan 8.230 nan 0.000 0.510 55 N N -0.097 118.600 118.700 -0.005 0.000 2.756 55 N HA -0.111 4.628 4.740 -0.002 0.000 0.248 55 N C 0.678 176.186 175.510 -0.003 0.000 1.062 55 N CA 1.323 54.369 53.050 -0.007 0.000 0.696 55 N CB -1.295 37.190 38.487 -0.003 0.000 0.946 55 N HN 0.929 nan 8.380 nan 0.000 0.548 56 G N -2.385 106.412 108.800 -0.005 0.000 2.168 56 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.263 56 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.263 56 G C 0.013 174.929 174.900 0.028 0.000 0.977 56 G CA 0.612 45.715 45.100 0.004 0.000 0.659 56 G HN 0.946 nan 8.290 nan 0.000 0.533 57 V N 1.555 121.483 119.914 0.024 0.000 2.656 57 V HA 0.794 4.913 4.120 -0.002 0.000 0.307 57 V C 0.390 176.501 176.094 0.027 0.000 1.051 57 V CA -0.388 61.931 62.300 0.032 0.000 0.893 57 V CB 1.932 33.771 31.823 0.026 0.000 0.999 57 V HN 0.729 nan 8.190 nan 0.000 0.426 58 I N 0.751 121.342 120.570 0.034 0.000 3.042 58 I HA 0.852 5.021 4.170 -0.002 0.000 0.310 58 I C 0.169 176.302 176.117 0.026 0.000 1.117 58 I CA -0.634 60.682 61.300 0.027 0.000 1.003 58 I CB 2.517 40.534 38.000 0.029 0.000 1.228 58 I HN 0.656 nan 8.210 nan 0.000 0.443 59 T N -0.590 113.976 114.554 0.020 0.000 2.874 59 T HA 0.277 4.626 4.350 -0.002 0.000 0.281 59 T C 0.797 175.510 174.700 0.022 0.000 0.994 59 T CA -0.387 61.724 62.100 0.018 0.000 1.015 59 T CB 1.661 70.536 68.868 0.013 0.000 1.028 59 T HN 0.924 nan 8.240 nan 0.000 0.523 60 K N 0.268 120.680 120.400 0.020 0.000 2.063 60 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 60 K C 1.441 178.058 176.600 0.029 0.000 1.048 60 K CA 1.919 58.219 56.287 0.022 0.000 0.928 60 K CB -0.350 32.159 32.500 0.015 0.000 0.713 60 K HN 0.645 nan 8.250 nan 0.000 0.442 61 D N 0.698 121.111 120.400 0.022 0.000 2.117 61 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 61 D C 1.677 177.995 176.300 0.030 0.000 0.987 61 D CA 1.268 55.281 54.000 0.023 0.000 0.829 61 D CB -0.031 40.776 40.800 0.012 0.000 0.961 61 D HN 0.358 nan 8.370 nan 0.000 0.460 62 E N 0.202 120.416 120.200 0.024 0.000 2.106 62 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 62 E C 2.059 178.678 176.600 0.030 0.000 0.984 62 E CA 0.932 57.344 56.400 0.019 0.000 0.806 62 E CB -0.051 29.655 29.700 0.010 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.245 124.091 122.820 0.045 0.000 1.930 63 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 63 A C 1.860 179.519 177.584 0.125 0.000 1.175 63 A CA 1.367 53.444 52.037 0.067 0.000 0.627 63 A CB -0.285 18.749 19.000 0.056 0.000 0.815 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.709 119.567 120.200 0.127 0.000 2.216 64 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 64 E C 1.989 178.702 176.600 0.188 0.000 0.988 64 E CA 1.072 57.595 56.400 0.204 0.000 0.834 64 E CB -0.034 29.748 29.700 0.136 0.000 0.772 64 E HN 0.658 nan 8.360 nan 0.000 0.479 65 K N 1.100 121.563 120.400 0.106 0.000 2.057 65 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 65 K C 1.975 178.633 176.600 0.097 0.000 1.050 65 K CA 0.887 57.219 56.287 0.075 0.000 0.935 65 K CB -0.006 32.514 32.500 0.033 0.000 0.715 65 K HN 0.040 nan 8.250 nan 0.000 0.439 66 L N 0.090 121.361 121.223 0.079 0.000 2.046 66 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 66 L C 2.414 179.442 176.870 0.263 0.000 1.077 66 L CA 0.984 55.850 54.840 0.044 0.000 0.747 66 L CB -0.593 41.372 42.059 -0.157 0.000 0.896 66 L HN 0.209 nan 8.230 nan 0.000 0.432 67 F N 1.707 121.758 119.950 0.170 0.000 2.069 67 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 67 F C 2.454 178.452 175.800 0.330 0.000 1.113 67 F CA 1.533 59.708 58.000 0.291 0.000 1.214 67 F CB -0.664 38.494 39.000 0.263 0.000 0.978 67 F HN 0.119 nan 8.300 nan 0.000 0.474 68 N N 0.594 119.464 118.700 0.283 0.000 2.061 68 N HA -0.223 4.516 4.740 -0.002 0.000 0.193 68 N C 1.847 177.453 175.510 0.160 0.000 1.030 68 N CA 1.821 54.986 53.050 0.192 0.000 0.856 68 N CB -0.662 37.878 38.487 0.089 0.000 1.023 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N 0.187 120.075 119.800 0.148 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 69 Q C 1.069 177.149 176.000 0.134 0.000 0.978 69 Q CA 1.147 57.019 55.803 0.115 0.000 0.844 69 Q CB -0.029 28.762 28.738 0.089 0.000 0.898 69 Q HN 0.373 nan 8.270 nan 0.000 0.426 70 D N -0.101 120.427 120.400 0.213 0.000 2.183 70 D HA -0.092 4.547 4.640 -0.002 0.000 0.203 70 D C 1.967 178.405 176.300 0.229 0.000 0.969 70 D CA 0.777 54.909 54.000 0.221 0.000 0.842 70 D CB 0.010 40.988 40.800 0.297 0.000 0.957 70 D HN 0.056 nan 8.370 nan 0.000 0.484 71 V N 1.020 121.047 119.914 0.189 0.000 2.323 71 V HA -0.212 3.907 4.120 -0.002 0.000 0.244 71 V C 2.141 178.232 176.094 -0.007 0.000 1.041 71 V CA 1.711 64.013 62.300 0.003 0.000 1.025 71 V CB -0.437 31.099 31.823 -0.479 0.000 0.656 71 V HN 0.070 nan 8.190 nan 0.000 0.451 72 D N 0.454 120.871 120.400 0.028 0.000 2.104 72 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 72 D C 2.122 178.429 176.300 0.011 0.000 0.994 72 D CA 1.715 55.730 54.000 0.026 0.000 0.830 72 D CB -0.173 40.656 40.800 0.049 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.416 123.253 122.820 0.028 0.000 1.902 73 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 73 A C 2.375 179.955 177.584 -0.008 0.000 1.181 73 A CA 2.354 54.397 52.037 0.010 0.000 0.623 73 A CB -1.146 17.865 19.000 0.018 0.000 0.818 73 A HN 0.340 nan 8.150 nan 0.000 0.443 74 A N -0.477 122.352 122.820 0.015 0.000 1.865 74 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 74 A C 2.252 179.807 177.584 -0.048 0.000 1.191 74 A CA 1.957 54.000 52.037 0.009 0.000 0.623 74 A CB -1.158 17.899 19.000 0.095 0.000 0.826 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N 0.150 120.026 119.914 -0.064 0.000 2.252 75 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 75 V C 2.678 178.675 176.094 -0.161 0.000 1.056 75 V CA 2.469 64.684 62.300 -0.140 0.000 1.022 75 V CB -0.891 30.871 31.823 -0.102 0.000 0.641 75 V HN 0.541 nan 8.190 nan 0.000 0.445 76 R N 0.004 120.449 120.500 -0.092 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 76 R C 2.476 178.726 176.300 -0.082 0.000 1.127 76 R CA 1.389 57.442 56.100 -0.078 0.000 0.968 76 R CB -0.858 29.417 30.300 -0.042 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 1.390 110.146 108.800 -0.073 0.000 2.446 77 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 77 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 77 G C 1.449 176.298 174.900 -0.086 0.000 1.168 77 G CA 0.661 45.722 45.100 -0.065 0.000 0.771 77 G HN 0.170 nan 8.290 nan 0.000 0.551 78 I N 0.429 120.921 120.570 -0.130 0.000 2.208 78 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 78 I C 2.582 178.601 176.117 -0.164 0.000 1.097 78 I CA 0.760 61.964 61.300 -0.160 0.000 1.363 78 I CB -0.129 37.693 38.000 -0.296 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.211 120.894 121.223 -0.196 0.000 2.291 79 L HA -0.106 4.233 4.340 -0.002 0.000 0.214 79 L C 2.407 179.236 176.870 -0.068 0.000 1.120 79 L CA 0.899 55.656 54.840 -0.138 0.000 0.799 79 L CB -0.402 41.574 42.059 -0.138 0.000 0.925 79 L HN 0.156 nan 8.230 nan 0.000 0.446 80 R N -0.633 119.830 120.500 -0.061 0.000 2.312 80 R HA 0.072 4.411 4.340 -0.002 0.000 0.205 80 R C 0.590 176.874 176.300 -0.028 0.000 0.904 80 R CA -0.132 55.946 56.100 -0.037 0.000 1.052 80 R CB 0.216 30.494 30.300 -0.035 0.000 1.014 80 R HN 0.218 nan 8.270 nan 0.000 0.503 81 N N 0.316 118.996 118.700 -0.033 0.000 2.426 81 N HA 0.089 4.828 4.740 -0.002 0.000 0.275 81 N C 0.315 175.819 175.510 -0.009 0.000 1.019 81 N CA 0.105 53.143 53.050 -0.021 0.000 0.941 81 N CB 1.843 40.315 38.487 -0.024 0.000 1.123 81 N HN 0.011 nan 8.380 nan 0.000 0.486 82 A N 4.167 126.985 122.820 -0.003 0.000 2.015 82 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 82 A C 1.915 179.504 177.584 0.008 0.000 1.163 82 A CA 1.339 53.378 52.037 0.003 0.000 0.646 82 A CB 0.013 19.014 19.000 0.002 0.000 0.806 82 A HN 0.719 nan 8.150 nan 0.000 0.448 83 K N -0.669 119.735 120.400 0.008 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.002 0.000 0.201 83 K C 1.668 178.280 176.600 0.021 0.000 1.052 83 K CA 0.592 56.887 56.287 0.013 0.000 0.973 83 K CB -0.102 32.405 32.500 0.013 0.000 0.766 83 K HN 0.454 nan 8.250 nan 0.000 0.466 84 L N 0.328 121.561 121.223 0.017 0.000 2.168 84 L HA 0.014 4.353 4.340 -0.002 0.000 0.203 84 L C 2.354 179.262 176.870 0.062 0.000 1.078 84 L CA 0.733 55.592 54.840 0.031 0.000 0.780 84 L CB -0.331 41.731 42.059 0.006 0.000 0.939 84 L HN 0.090 nan 8.230 nan 0.000 0.451 85 K N 0.705 121.128 120.400 0.037 0.000 2.059 85 K HA -0.214 4.105 4.320 -0.002 0.000 0.212 85 K C -0.527 176.138 176.600 0.109 0.000 1.050 85 K CA 2.031 58.355 56.287 0.061 0.000 0.927 85 K CB -0.883 31.631 32.500 0.023 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.447 86 P HA -0.114 nan 4.420 nan 0.000 0.217 86 P C 1.506 178.856 177.300 0.084 0.000 1.150 86 P CA 0.955 64.096 63.100 0.069 0.000 0.832 86 P CB 0.006 31.730 31.700 0.040 0.000 0.787 87 V N -1.141 118.829 119.914 0.094 0.000 2.270 87 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 87 V C 2.413 178.592 176.094 0.143 0.000 1.043 87 V CA 1.721 64.081 62.300 0.099 0.000 1.014 87 V CB -1.533 30.338 31.823 0.081 0.000 0.645 87 V HN -0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.552 121.880 120.300 0.048 0.000 2.114 88 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 88 Y C 2.434 178.364 175.900 0.050 0.000 1.165 88 Y CA 2.208 60.340 58.100 0.054 0.000 1.148 88 Y CB -0.371 38.111 38.460 0.037 0.000 0.972 88 Y HN 0.320 nan 8.280 nan 0.000 0.504 89 D N -0.851 119.660 120.400 0.185 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.002 0.000 0.201 89 D C 2.364 178.683 176.300 0.032 0.000 0.986 89 D CA 1.655 55.714 54.000 0.099 0.000 0.847 89 D CB -0.502 40.361 40.800 0.105 0.000 0.942 89 D HN 0.491 nan 8.370 nan 0.000 0.467 90 S N -0.622 115.103 115.700 0.043 0.000 2.522 90 S HA 0.016 4.485 4.470 -0.002 0.000 0.227 90 S C 0.987 175.616 174.600 0.048 0.000 0.986 90 S CA -0.088 58.138 58.200 0.042 0.000 0.929 90 S CB -0.122 63.107 63.200 0.049 0.000 0.769 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.764 123.987 121.223 -0.000 0.000 2.399 91 L HA 0.410 4.749 4.340 -0.002 0.000 0.265 91 L C 0.592 177.415 176.870 -0.079 0.000 1.089 91 L CA -1.035 53.806 54.840 0.001 0.000 0.802 91 L CB 0.635 42.684 42.059 -0.017 0.000 1.180 91 L HN 0.349 nan 8.230 nan 0.000 0.454 92 D N 0.988 121.347 120.400 -0.068 0.000 2.384 92 D HA 0.047 4.686 4.640 -0.002 0.000 0.244 92 D C 0.753 176.956 176.300 -0.163 0.000 1.251 92 D CA -0.102 53.835 54.000 -0.106 0.000 0.961 92 D CB 1.325 42.059 40.800 -0.110 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.419 123.156 122.820 -0.137 0.000 1.969 93 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 93 A C 2.351 179.835 177.584 -0.167 0.000 1.169 93 A CA 1.173 53.136 52.037 -0.123 0.000 0.635 93 A CB -0.711 18.263 19.000 -0.044 0.000 0.810 93 A HN 0.426 nan 8.150 nan 0.000 0.445 94 V N 0.013 119.758 119.914 -0.282 0.000 2.283 94 V HA -0.221 3.898 4.120 -0.002 0.000 0.243 94 V C 2.557 178.332 176.094 -0.531 0.000 1.039 94 V CA 2.032 63.996 62.300 -0.560 0.000 1.016 94 V CB -0.816 30.540 31.823 -0.779 0.000 0.650 94 V HN 0.516 nan 8.190 nan 0.000 0.449 95 R N -0.127 120.133 120.500 -0.401 0.000 2.127 95 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 95 R C 2.490 178.679 176.300 -0.184 0.000 1.134 95 R CA 1.292 57.214 56.100 -0.296 0.000 0.975 95 R CB -0.376 29.836 30.300 -0.146 0.000 0.865 95 R HN 0.480 nan 8.270 nan 0.000 0.447 96 R N -0.047 120.333 120.500 -0.200 0.000 2.096 96 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 96 R C 2.390 178.667 176.300 -0.038 0.000 1.127 96 R CA 1.466 57.448 56.100 -0.196 0.000 0.968 96 R CB -0.399 29.627 30.300 -0.457 0.000 0.861 96 R HN 0.263 nan 8.270 nan 0.000 0.440 97 C N -0.081 119.155 119.300 -0.107 0.000 2.425 97 C HA -0.067 4.392 4.460 -0.002 0.000 0.277 97 C C 2.892 177.805 174.990 -0.128 0.000 1.280 97 C CA 0.758 59.743 59.018 -0.055 0.000 1.744 97 C CB -0.893 26.863 27.740 0.027 0.000 1.989 97 C HN 0.590 nan 8.230 nan 0.000 0.491 98 A N -0.170 122.453 122.820 -0.328 0.000 1.933 98 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 98 A C 2.018 179.435 177.584 -0.277 0.000 1.175 98 A CA 1.509 53.218 52.037 -0.546 0.000 0.628 98 A CB -0.515 17.618 19.000 -1.445 0.000 0.814 98 A HN 0.509 nan 8.150 nan 0.000 0.444 99 L N -0.306 120.925 121.223 0.014 0.000 2.131 99 L HA 0.042 4.381 4.340 -0.002 0.000 0.206 99 L C 2.151 179.101 176.870 0.134 0.000 1.087 99 L CA 1.368 56.365 54.840 0.262 0.000 0.767 99 L CB -0.309 41.969 42.059 0.366 0.000 0.917 99 L HN 0.409 nan 8.230 nan 0.000 0.441 100 I N -0.262 120.378 120.570 0.116 0.000 2.286 100 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 100 I C 2.336 178.494 176.117 0.069 0.000 1.115 100 I CA 1.186 62.535 61.300 0.081 0.000 1.392 100 I CB -0.571 37.464 38.000 0.059 0.000 1.065 100 I HN 0.433 nan 8.210 nan 0.000 0.418 101 N N 1.543 120.263 118.700 0.033 0.000 2.043 101 N HA -0.207 4.532 4.740 -0.002 0.000 0.193 101 N C 1.964 177.549 175.510 0.125 0.000 1.037 101 N CA 1.853 54.939 53.050 0.061 0.000 0.851 101 N CB -0.136 38.376 38.487 0.041 0.000 1.027 101 N HN 0.270 nan 8.380 nan 0.000 0.422 102 M N 0.012 119.640 119.600 0.048 0.000 2.108 102 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 102 M C 2.209 178.471 176.300 -0.062 0.000 1.066 102 M CA 1.128 56.375 55.300 -0.090 0.000 1.107 102 M CB -0.173 32.248 32.600 -0.298 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.272 119.642 119.914 0.000 0.000 2.427 103 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 103 V C 2.092 178.225 176.094 0.065 0.000 1.051 103 V CA 1.733 64.035 62.300 0.003 0.000 1.048 103 V CB -0.769 31.057 31.823 0.004 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.703 120.646 119.950 -0.012 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.550 178.374 175.800 0.040 0.000 1.097 104 F CA 2.382 60.396 58.000 0.024 0.000 1.264 104 F CB -0.127 38.905 39.000 0.054 0.000 1.001 104 F HN 0.138 nan 8.300 nan 0.000 0.479 105 Q N 0.144 120.119 119.800 0.292 0.000 2.062 105 Q HA -0.155 4.184 4.340 -0.002 0.000 0.196 105 Q C 1.990 178.038 176.000 0.081 0.000 0.967 105 Q CA 1.842 57.778 55.803 0.222 0.000 0.832 105 Q CB -0.107 28.803 28.738 0.286 0.000 0.899 105 Q HN 0.614 nan 8.270 nan 0.000 0.442 106 M N -1.981 117.625 119.600 0.010 0.000 2.333 106 M HA 0.394 4.873 4.480 -0.002 0.000 0.257 106 M C 0.377 176.652 176.300 -0.042 0.000 1.078 106 M CA 0.522 55.808 55.300 -0.023 0.000 1.005 106 M CB 1.154 33.716 32.600 -0.063 0.000 1.444 106 M HN 0.126 nan 8.290 nan 0.000 0.496 107 G N 2.206 110.972 108.800 -0.056 0.000 2.731 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G C -0.025 174.843 174.900 -0.055 0.000 1.395 107 G CA 0.138 45.202 45.100 -0.059 0.000 0.870 107 G HN 0.646 nan 8.290 nan 0.000 0.591 108 E N -0.214 119.957 120.200 -0.047 0.000 2.085 108 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 108 E C 2.471 179.055 176.600 -0.027 0.000 0.994 108 E CA 2.115 58.490 56.400 -0.041 0.000 0.801 108 E CB -0.205 29.472 29.700 -0.038 0.000 0.743 108 E HN 0.644 nan 8.360 nan 0.000 0.453 109 T N -0.159 114.385 114.554 -0.018 0.000 2.746 109 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 109 T C 1.690 176.404 174.700 0.024 0.000 1.039 109 T CA 1.106 63.206 62.100 0.001 0.000 1.142 109 T CB -0.561 68.307 68.868 0.000 0.000 0.866 109 T HN 0.407 nan 8.240 nan 0.000 0.444 110 G N 1.244 110.055 108.800 0.018 0.000 2.433 110 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 110 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 110 G C 1.703 176.651 174.900 0.081 0.000 1.186 110 G CA 0.946 46.083 45.100 0.062 0.000 0.779 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 V N 1.725 121.587 119.914 -0.086 0.000 2.343 111 V HA -0.118 4.001 4.120 -0.002 0.000 0.247 111 V C 3.326 179.418 176.094 -0.004 0.000 1.051 111 V CA 1.885 64.054 62.300 -0.219 0.000 1.036 111 V CB -0.935 30.735 31.823 -0.255 0.000 0.654 111 V HN 0.470 nan 8.190 nan 0.000 0.451 112 A N 0.635 123.466 122.820 0.019 0.000 2.076 112 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 112 A C 2.265 179.904 177.584 0.091 0.000 1.160 112 A CA 1.703 53.766 52.037 0.043 0.000 0.653 112 A CB -0.933 18.079 19.000 0.020 0.000 0.801 112 A HN 0.572 nan 8.150 nan 0.000 0.455 113 G N -1.975 106.916 108.800 0.153 0.000 2.650 113 G HA2 0.102 4.061 3.960 -0.002 0.000 0.214 113 G HA3 0.102 4.061 3.960 -0.002 0.000 0.214 113 G C 0.364 175.366 174.900 0.170 0.000 1.136 113 G CA 0.008 45.197 45.100 0.148 0.000 0.789 113 G HN 0.365 nan 8.290 nan 0.000 0.536 114 F N 2.409 122.336 119.950 -0.039 0.000 2.833 114 F HA 0.233 4.759 4.527 -0.003 0.000 0.327 114 F C 2.003 177.778 175.800 -0.041 0.000 1.184 114 F CA -0.734 57.241 58.000 -0.041 0.000 1.328 114 F CB -0.744 38.215 39.000 -0.068 0.000 1.440 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 T N -0.428 114.170 114.554 0.073 0.000 2.592 115 T HA -0.301 4.048 4.350 -0.002 0.000 0.267 115 T C 2.028 176.737 174.700 0.015 0.000 1.060 115 T CA 2.058 64.177 62.100 0.031 0.000 1.167 115 T CB -0.107 68.764 68.868 0.005 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.431 116 N N 1.106 119.804 118.700 -0.003 0.000 2.084 116 N HA -0.048 4.691 4.740 -0.002 0.000 0.190 116 N C 2.252 177.757 175.510 -0.008 0.000 1.030 116 N CA 1.368 54.409 53.050 -0.015 0.000 0.849 116 N CB -0.658 37.811 38.487 -0.030 0.000 1.012 116 N HN 0.346 nan 8.380 nan 0.000 0.423 117 S N 1.689 117.403 115.700 0.023 0.000 2.368 117 S HA -0.003 4.466 4.470 -0.002 0.000 0.225 117 S C 2.225 176.806 174.600 -0.031 0.000 1.030 117 S CA 0.678 58.890 58.200 0.019 0.000 0.999 117 S CB -0.400 62.868 63.200 0.112 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 1.092 122.313 121.223 -0.003 0.000 2.042 118 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 118 L C 2.818 179.665 176.870 -0.038 0.000 1.076 118 L CA 1.397 56.219 54.840 -0.030 0.000 0.749 118 L CB -0.493 41.569 42.059 0.005 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.347 120.828 120.500 -0.031 0.000 2.081 119 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 119 R C 2.291 178.547 176.300 -0.073 0.000 1.131 119 R CA 1.480 57.554 56.100 -0.043 0.000 0.960 119 R CB -0.122 30.157 30.300 -0.035 0.000 0.856 119 R HN 0.305 nan 8.270 nan 0.000 0.436 120 M N 0.251 119.802 119.600 -0.080 0.000 2.229 120 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 120 M C 2.113 178.308 176.300 -0.174 0.000 1.063 120 M CA 1.264 56.493 55.300 -0.119 0.000 1.114 120 M CB -0.013 32.533 32.600 -0.091 0.000 1.387 120 M HN 0.174 nan 8.290 nan 0.000 0.420 121 L N -0.393 120.753 121.223 -0.128 0.000 2.072 121 L HA -0.197 4.142 4.340 -0.002 0.000 0.205 121 L C 2.633 179.436 176.870 -0.113 0.000 1.079 121 L CA 1.292 56.080 54.840 -0.087 0.000 0.752 121 L CB -0.569 41.446 42.059 -0.074 0.000 0.906 121 L HN 0.372 nan 8.230 nan 0.000 0.436 122 Q N 0.062 119.813 119.800 -0.081 0.000 2.124 122 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 122 Q C 1.987 177.911 176.000 -0.127 0.000 0.977 122 Q CA 1.519 57.286 55.803 -0.060 0.000 0.850 122 Q CB 0.090 28.808 28.738 -0.033 0.000 0.901 122 Q HN 0.527 nan 8.270 nan 0.000 0.429 123 Q N -0.157 119.532 119.800 -0.184 0.000 2.482 123 Q HA -0.007 4.332 4.340 -0.002 0.000 0.209 123 Q C -0.336 175.435 176.000 -0.382 0.000 0.961 123 Q CA 0.363 56.034 55.803 -0.220 0.000 0.945 123 Q CB 0.365 28.995 28.738 -0.181 0.000 1.012 123 Q HN 0.227 nan 8.270 nan 0.000 0.515 124 K N 0.178 120.185 120.400 -0.656 0.000 3.192 124 K HA -0.193 4.126 4.320 -0.002 0.000 0.278 124 K C -0.676 175.096 176.600 -1.380 0.000 1.164 124 K CA 0.490 55.942 56.287 -1.391 0.000 0.816 124 K CB -1.263 30.759 32.500 -0.796 0.000 1.256 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.369 120.362 120.500 -0.846 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.002 0.000 0.241 125 R C 0.719 176.832 176.300 -0.311 0.000 1.421 125 R CA -0.366 55.444 56.100 -0.484 0.000 1.444 125 R CB -0.185 29.960 30.300 -0.258 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.843 122.143 121.300 -0.000 0.000 2.317 126 W HA -0.228 4.432 4.660 -0.000 0.000 0.318 126 W C 1.225 177.757 176.519 0.022 0.000 1.227 126 W CA 0.734 58.089 57.345 0.017 0.000 1.269 126 W CB -0.156 29.323 29.460 0.032 0.000 1.155 126 W HN 0.382 nan 8.180 nan 0.000 0.484 127 D N 0.190 120.719 120.400 0.215 0.000 2.117 127 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 127 D C 1.829 178.175 176.300 0.076 0.000 0.987 127 D CA 1.827 55.904 54.000 0.129 0.000 0.829 127 D CB -0.550 40.303 40.800 0.089 0.000 0.961 127 D HN 0.323 nan 8.370 nan 0.000 0.460 128 E N 0.565 120.785 120.200 0.033 0.000 2.106 128 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 128 E C 2.080 178.690 176.600 0.017 0.000 0.984 128 E CA 1.021 57.425 56.400 0.006 0.000 0.806 128 E CB -0.125 29.558 29.700 -0.029 0.000 0.750 128 E HN 0.234 nan 8.360 nan 0.000 0.458 129 A N 1.643 124.481 122.820 0.029 0.000 1.930 129 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 129 A C 2.423 180.054 177.584 0.079 0.000 1.175 129 A CA 1.480 53.536 52.037 0.031 0.000 0.627 129 A CB -0.610 18.403 19.000 0.021 0.000 0.815 129 A HN 0.285 nan 8.150 nan 0.000 0.443 130 A N -0.584 122.310 122.820 0.123 0.000 1.933 130 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 130 A C 2.435 180.064 177.584 0.075 0.000 1.175 130 A CA 2.040 54.164 52.037 0.145 0.000 0.628 130 A CB -0.780 18.316 19.000 0.159 0.000 0.814 130 A HN 0.436 nan 8.150 nan 0.000 0.444 131 S N -0.031 115.693 115.700 0.041 0.000 2.368 131 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 131 S C 2.054 176.643 174.600 -0.019 0.000 1.029 131 S CA 1.117 59.313 58.200 -0.006 0.000 0.988 131 S CB -0.435 62.762 63.200 -0.006 0.000 0.838 131 S HN 0.763 nan 8.310 nan 0.000 0.462 132 N N 1.365 120.071 118.700 0.011 0.000 2.216 132 N HA 0.004 4.743 4.740 -0.002 0.000 0.183 132 N C 1.706 177.255 175.510 0.063 0.000 1.017 132 N CA 0.763 53.820 53.050 0.012 0.000 0.861 132 N CB -0.209 38.283 38.487 0.009 0.000 0.986 132 N HN 0.343 nan 8.380 nan 0.000 0.428 133 L N 0.873 122.183 121.223 0.145 0.000 2.131 133 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 133 L C 2.474 179.526 176.870 0.304 0.000 1.092 133 L CA 1.101 56.149 54.840 0.346 0.000 0.759 133 L CB -0.360 41.969 42.059 0.451 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.428 122.375 122.820 -0.029 0.000 2.121 134 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 134 A C 1.320 178.711 177.584 -0.322 0.000 1.154 134 A CA 0.804 52.529 52.037 -0.519 0.000 0.679 134 A CB -0.239 18.258 19.000 -0.839 0.000 0.795 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.724 122.070 120.400 -0.089 0.000 2.502 135 K HA 0.258 4.577 4.320 -0.002 0.000 0.244 135 K C -0.639 175.975 176.600 0.023 0.000 1.249 135 K CA 0.214 56.481 56.287 -0.032 0.000 1.193 135 K CB -0.097 32.378 32.500 -0.042 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.175 114.601 115.700 0.126 0.000 2.565 136 S HA 0.290 4.759 4.470 -0.002 0.000 0.269 136 S C 0.542 175.300 174.600 0.264 0.000 1.153 136 S CA -1.165 57.144 58.200 0.181 0.000 0.835 136 S CB 2.018 65.431 63.200 0.354 0.000 1.122 136 S HN 0.437 nan 8.310 nan 0.000 0.462 137 R N -0.160 120.478 120.500 0.230 0.000 2.083 137 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 137 R C 1.927 178.410 176.300 0.306 0.000 1.137 137 R CA 2.227 58.460 56.100 0.222 0.000 0.951 137 R CB -0.561 29.849 30.300 0.185 0.000 0.851 137 R HN 0.813 nan 8.270 nan 0.000 0.434 138 W N 0.704 122.138 121.300 0.224 0.000 2.290 138 W HA -0.341 4.318 4.660 -0.000 0.000 0.323 138 W C 1.937 178.591 176.519 0.225 0.000 1.260 138 W CA 2.193 59.682 57.345 0.240 0.000 1.266 138 W CB -1.047 28.621 29.460 0.347 0.000 1.149 138 W HN 0.245 nan 8.180 nan 0.000 0.482 139 Y N 1.367 121.658 120.300 -0.015 0.000 2.242 139 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 139 Y C 2.179 177.989 175.900 -0.150 0.000 1.137 139 Y CA 2.636 60.557 58.100 -0.298 0.000 1.181 139 Y CB -0.926 37.472 38.460 -0.104 0.000 0.989 139 Y HN 0.043 nan 8.280 nan 0.000 0.527 140 N N -0.657 118.108 118.700 0.107 0.000 2.244 140 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 140 N C 1.649 177.121 175.510 -0.063 0.000 1.016 140 N CA 1.245 54.305 53.050 0.016 0.000 0.866 140 N CB -0.023 38.527 38.487 0.105 0.000 0.980 140 N HN 0.350 nan 8.380 nan 0.000 0.430 141 Q N -0.485 119.299 119.800 -0.027 0.000 2.137 141 Q HA 0.037 4.376 4.340 -0.002 0.000 0.198 141 Q C 0.536 176.483 176.000 -0.089 0.000 0.960 141 Q CA 1.118 56.904 55.803 -0.028 0.000 0.847 141 Q CB -0.055 28.709 28.738 0.044 0.000 0.915 141 Q HN 0.422 nan 8.270 nan 0.000 0.448 142 T N -1.795 112.658 114.554 -0.167 0.000 3.504 142 T HA 0.278 4.627 4.350 -0.002 0.000 0.286 142 T C -2.269 172.210 174.700 -0.369 0.000 1.530 142 T CA -1.521 60.459 62.100 -0.199 0.000 1.652 142 T CB 1.246 70.051 68.868 -0.104 0.000 0.895 142 T HN -0.102 nan 8.240 nan 0.000 0.674 143 P HA -0.127 nan 4.420 nan 0.000 0.216 143 P C 1.214 178.241 177.300 -0.454 0.000 1.150 143 P CA 1.184 63.891 63.100 -0.655 0.000 0.837 143 P CB 0.213 31.543 31.700 -0.617 0.000 0.786 144 N N -0.182 118.351 118.700 -0.278 0.000 2.106 144 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 144 N C 2.036 177.443 175.510 -0.171 0.000 1.029 144 N CA 0.995 53.929 53.050 -0.193 0.000 0.848 144 N CB -0.757 37.648 38.487 -0.137 0.000 1.007 144 N HN 0.231 nan 8.380 nan 0.000 0.423 145 R N 1.050 121.461 120.500 -0.149 0.000 2.066 145 R HA -0.001 4.338 4.340 -0.002 0.000 0.232 145 R C 2.054 178.296 176.300 -0.098 0.000 1.131 145 R CA 1.466 57.525 56.100 -0.068 0.000 0.955 145 R CB -0.311 30.003 30.300 0.023 0.000 0.851 145 R HN 0.123 nan 8.270 nan 0.000 0.432 146 A N 1.463 124.071 122.820 -0.353 0.000 1.892 146 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 146 A C 2.098 179.579 177.584 -0.171 0.000 1.188 146 A CA 1.927 53.584 52.037 -0.634 0.000 0.631 146 A CB -0.504 17.738 19.000 -1.264 0.000 0.822 146 A HN 0.426 nan 8.150 nan 0.000 0.447 147 K N -0.823 119.508 120.400 -0.116 0.000 2.103 147 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 147 K C 2.379 178.986 176.600 0.012 0.000 1.048 147 K CA 1.547 57.849 56.287 0.024 0.000 0.930 147 K CB -0.188 32.298 32.500 -0.023 0.000 0.716 147 K HN 0.417 nan 8.250 nan 0.000 0.444 148 R N 0.253 120.718 120.500 -0.057 0.000 2.070 148 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 148 R C 2.312 178.647 176.300 0.058 0.000 1.137 148 R CA 1.543 57.573 56.100 -0.116 0.000 0.945 148 R CB -0.538 29.557 30.300 -0.342 0.000 0.845 148 R HN 0.029 nan 8.270 nan 0.000 0.430 149 V N 1.476 121.494 119.914 0.173 0.000 2.295 149 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 149 V C 2.316 178.524 176.094 0.191 0.000 1.049 149 V CA 1.759 64.189 62.300 0.217 0.000 1.024 149 V CB -0.415 31.646 31.823 0.397 0.000 0.648 149 V HN 0.288 nan 8.190 nan 0.000 0.447 150 I N -0.101 120.665 120.570 0.327 0.000 2.208 150 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 150 I C 2.561 178.817 176.117 0.232 0.000 1.097 150 I CA 1.954 63.481 61.300 0.378 0.000 1.363 150 I CB -0.591 37.603 38.000 0.324 0.000 1.051 150 I HN 0.308 nan 8.210 nan 0.000 0.413 151 T N -0.013 114.618 114.554 0.129 0.000 2.788 151 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 151 T C 1.857 176.567 174.700 0.017 0.000 1.044 151 T CA 1.961 64.101 62.100 0.067 0.000 1.139 151 T CB -0.262 68.623 68.868 0.028 0.000 0.867 151 T HN 0.409 nan 8.240 nan 0.000 0.454 152 T N 1.544 116.087 114.554 -0.018 0.000 2.746 152 T HA -0.041 4.308 4.350 -0.002 0.000 0.267 152 T C 1.528 176.092 174.700 -0.227 0.000 1.039 152 T CA 0.964 62.965 62.100 -0.165 0.000 1.142 152 T CB -0.428 68.318 68.868 -0.204 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.282 121.189 119.950 -0.073 0.000 2.146 153 F HA 0.113 4.639 4.527 -0.001 0.000 0.298 153 F C 2.575 178.277 175.800 -0.162 0.000 1.096 153 F CA 0.512 58.452 58.000 -0.101 0.000 1.275 153 F CB -0.452 38.591 39.000 0.071 0.000 1.008 153 F HN -0.021 nan 8.300 nan 0.000 0.480 154 R N -0.150 120.438 120.500 0.148 0.000 2.073 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 154 R C 2.283 178.537 176.300 -0.077 0.000 1.134 154 R CA 2.153 58.316 56.100 0.107 0.000 0.952 154 R CB -0.456 29.922 30.300 0.130 0.000 0.850 154 R HN 0.421 nan 8.270 nan 0.000 0.433 155 T N -4.305 110.172 114.554 -0.129 0.000 3.039 155 T HA 0.162 4.511 4.350 -0.002 0.000 0.250 155 T C 1.362 175.888 174.700 -0.289 0.000 1.052 155 T CA 0.841 62.840 62.100 -0.168 0.000 1.125 155 T CB 0.523 69.337 68.868 -0.090 0.000 0.908 155 T HN 0.431 nan 8.240 nan 0.000 0.473 156 G N 1.431 110.008 108.800 -0.372 0.000 2.159 156 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.256 156 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.256 156 G C 0.310 174.982 174.900 -0.379 0.000 0.977 156 G CA 0.880 45.726 45.100 -0.425 0.000 0.652 156 G HN 1.273 nan 8.290 nan 0.000 0.531 157 T N -4.220 110.144 114.554 -0.316 0.000 2.910 157 T HA 0.583 4.932 4.350 -0.002 0.000 0.287 157 T C 0.352 174.890 174.700 -0.271 0.000 1.050 157 T CA -0.425 61.517 62.100 -0.262 0.000 1.011 157 T CB 1.402 70.219 68.868 -0.086 0.000 1.195 157 T HN 0.311 nan 8.240 nan 0.000 0.540 158 W N 0.399 121.703 121.300 0.007 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.001 0.000 0.370 158 W C 0.880 177.460 176.519 0.101 0.000 1.169 158 W CA -0.600 56.787 57.345 0.069 0.000 1.874 158 W CB -0.080 29.402 29.460 0.038 0.000 1.076 158 W HN 0.743 nan 8.180 nan 0.000 0.684 159 D N 1.165 121.690 120.400 0.209 0.000 2.154 159 D HA -0.278 4.361 4.640 -0.002 0.000 0.190 159 D C 2.259 178.629 176.300 0.116 0.000 1.003 159 D CA 2.149 56.231 54.000 0.137 0.000 0.849 159 D CB -0.776 40.061 40.800 0.062 0.000 0.942 159 D HN 0.179 nan 8.370 nan 0.000 0.446 160 A N -0.608 122.262 122.820 0.083 0.000 2.131 160 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 160 A C 1.473 178.917 177.584 -0.233 0.000 1.158 160 A CA 1.141 53.126 52.037 -0.086 0.000 0.665 160 A CB -0.698 18.210 19.000 -0.153 0.000 0.795 160 A HN 0.355 nan 8.150 nan 0.000 0.460 161 Y N -0.707 119.661 120.300 0.113 0.000 2.467 161 Y HA 0.216 4.765 4.550 -0.002 0.000 0.250 161 Y C 0.607 176.534 175.900 0.044 0.000 1.155 161 Y CA 0.075 58.227 58.100 0.087 0.000 1.249 161 Y CB 0.392 38.928 38.460 0.126 0.000 1.146 161 Y HN 0.266 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.344 56.287 0.094 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543