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 2rb0_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.727 55.300 -0.955 0.000 0.988 1 M CB 0.000 31.473 32.600 -1.878 0.000 1.302 2 N N 0.166 118.391 118.700 -0.792 0.000 3.261 2 N HA 0.437 5.177 4.740 -0.002 0.000 0.248 2 N C -0.015 175.356 175.510 -0.232 0.000 1.498 2 N CA -0.812 52.042 53.050 -0.327 0.000 0.884 2 N CB 0.432 38.883 38.487 -0.059 0.000 1.428 2 N HN 0.407 nan 8.380 nan 0.000 0.517 3 I N -0.270 120.282 120.570 -0.030 0.000 2.264 3 I HA -0.011 4.159 4.170 -0.002 0.000 0.248 3 I C 1.098 177.087 176.117 -0.213 0.000 1.111 3 I CA 1.436 62.663 61.300 -0.122 0.000 1.382 3 I CB -0.515 37.370 38.000 -0.191 0.000 1.060 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 0.966 120.861 119.950 -0.091 0.000 2.084 4 F HA -0.157 4.369 4.527 -0.003 0.000 0.296 4 F C 2.526 178.379 175.800 0.088 0.000 1.111 4 F CA 1.892 59.900 58.000 0.014 0.000 1.224 4 F CB -0.793 38.195 39.000 -0.020 0.000 0.991 4 F HN 0.089 nan 8.300 nan 0.000 0.471 5 E N -0.133 120.134 120.200 0.111 0.000 2.110 5 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 5 E C 2.204 178.739 176.600 -0.108 0.000 0.988 5 E CA 1.311 57.695 56.400 -0.027 0.000 0.804 5 E CB -0.301 29.310 29.700 -0.148 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.700 120.155 119.600 -0.240 0.000 2.067 6 M HA -0.197 4.282 4.480 -0.002 0.000 0.260 6 M C 2.152 178.363 176.300 -0.148 0.000 1.069 6 M CA 1.579 56.655 55.300 -0.373 0.000 1.117 6 M CB -0.021 32.326 32.600 -0.422 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.335 120.839 121.223 -0.083 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 7 L C 2.604 179.400 176.870 -0.122 0.000 1.094 7 L CA 0.811 55.597 54.840 -0.089 0.000 0.763 7 L CB -0.556 41.399 42.059 -0.174 0.000 0.908 7 L HN 0.329 nan 8.230 nan 0.000 0.437 8 R N 0.956 121.401 120.500 -0.092 0.000 2.081 8 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 8 R C 1.988 178.239 176.300 -0.081 0.000 1.131 8 R CA 1.670 57.659 56.100 -0.186 0.000 0.960 8 R CB -0.585 29.657 30.300 -0.097 0.000 0.856 8 R HN 0.265 nan 8.270 nan 0.000 0.436 9 I N 0.504 121.074 120.570 -0.000 0.000 2.179 9 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 9 I C 1.500 177.664 176.117 0.080 0.000 1.088 9 I CA 1.711 63.051 61.300 0.067 0.000 1.357 9 I CB -0.338 37.774 38.000 0.188 0.000 1.051 9 I HN 0.195 nan 8.210 nan 0.000 0.409 10 D N 0.293 120.765 120.400 0.120 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.002 0.000 0.202 10 D C 2.091 178.437 176.300 0.077 0.000 0.974 10 D CA 1.047 55.124 54.000 0.128 0.000 0.841 10 D CB -0.063 40.850 40.800 0.188 0.000 0.953 10 D HN 0.341 nan 8.370 nan 0.000 0.478 11 E N -0.046 120.167 120.200 0.022 0.000 2.307 11 E HA 0.213 4.562 4.350 -0.002 0.000 0.195 11 E C 1.370 177.971 176.600 0.003 0.000 0.975 11 E CA 0.487 56.914 56.400 0.045 0.000 0.878 11 E CB 0.624 30.340 29.700 0.025 0.000 0.845 11 E HN 0.186 nan 8.360 nan 0.000 0.488 12 G N 1.590 110.356 108.800 -0.057 0.000 2.750 12 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.228 12 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.228 12 G C -0.898 173.937 174.900 -0.108 0.000 1.367 12 G CA -0.090 44.959 45.100 -0.085 0.000 0.871 12 G HN 0.195 nan 8.290 nan 0.000 0.560 13 L N -0.067 121.092 121.223 -0.108 0.000 2.441 13 L HA 0.861 5.200 4.340 -0.002 0.000 0.270 13 L C -0.134 176.684 176.870 -0.087 0.000 0.973 13 L CA -0.642 54.148 54.840 -0.082 0.000 0.842 13 L CB 1.626 43.641 42.059 -0.074 0.000 1.239 13 L HN 0.795 nan 8.230 nan 0.000 0.406 14 R N 5.373 125.842 120.500 -0.052 0.000 2.575 14 R HA 0.495 4.834 4.340 -0.002 0.000 0.293 14 R C 0.078 176.432 176.300 0.090 0.000 0.983 14 R CA -0.724 55.346 56.100 -0.051 0.000 0.887 14 R CB 1.968 32.094 30.300 -0.290 0.000 1.184 14 R HN 0.702 nan 8.270 nan 0.000 0.445 15 L N 0.712 121.973 121.223 0.064 0.000 2.529 15 L HA 0.111 4.450 4.340 -0.002 0.000 0.223 15 L C 0.216 177.143 176.870 0.096 0.000 1.113 15 L CA 0.446 55.331 54.840 0.075 0.000 0.861 15 L CB 0.065 42.148 42.059 0.040 0.000 1.012 15 L HN 0.249 nan 8.230 nan 0.000 0.461 16 K N 0.234 120.707 120.400 0.122 0.000 2.208 16 K HA 0.498 4.817 4.320 -0.002 0.000 0.247 16 K C -0.113 176.618 176.600 0.218 0.000 0.953 16 K CA -0.797 55.567 56.287 0.129 0.000 0.837 16 K CB 2.576 35.134 32.500 0.095 0.000 1.131 16 K HN -0.016 nan 8.250 nan 0.000 0.431 17 I N 3.207 123.872 120.570 0.158 0.000 2.821 17 I HA 0.011 4.180 4.170 -0.002 0.000 0.294 17 I C 0.159 176.437 176.117 0.269 0.000 1.210 17 I CA 0.445 61.840 61.300 0.159 0.000 1.430 17 I CB -0.246 37.786 38.000 0.053 0.000 1.356 17 I HN 0.718 nan 8.210 nan 0.000 0.563 18 Y N 4.485 124.884 120.300 0.165 0.000 2.638 18 Y HA 0.677 5.227 4.550 0.000 0.000 0.339 18 Y C -0.973 175.029 175.900 0.170 0.000 1.084 18 Y CA -1.713 56.478 58.100 0.152 0.000 1.068 18 Y CB 0.848 39.363 38.460 0.092 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.480 19 K N 2.173 122.674 120.400 0.168 0.000 2.156 19 K HA 0.211 4.530 4.320 -0.002 0.000 0.271 19 K C -0.768 175.886 176.600 0.090 0.000 0.995 19 K CA -0.796 55.476 56.287 -0.025 0.000 0.890 19 K CB 0.877 33.314 32.500 -0.105 0.000 1.073 19 K HN 0.822 nan 8.250 nan 0.000 0.454 20 D N 0.545 120.937 120.400 -0.014 0.000 2.398 20 D HA -0.088 4.551 4.640 -0.002 0.000 0.264 20 D C 1.182 177.516 176.300 0.056 0.000 1.263 20 D CA -0.182 53.882 54.000 0.107 0.000 1.037 20 D CB -0.078 40.773 40.800 0.086 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -3.284 111.314 114.554 0.073 0.000 2.929 21 T HA -0.137 4.212 4.350 -0.002 0.000 0.271 21 T C 1.056 175.725 174.700 -0.051 0.000 1.085 21 T CA 0.905 63.021 62.100 0.027 0.000 1.125 21 T CB -0.240 68.661 68.868 0.056 0.000 0.874 21 T HN 0.373 nan 8.240 nan 0.000 0.494 22 E N 0.797 120.927 120.200 -0.116 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.002 0.000 0.193 22 E C 1.603 177.868 176.600 -0.559 0.000 1.049 22 E CA 0.557 56.772 56.400 -0.308 0.000 0.870 22 E CB 0.193 29.698 29.700 -0.326 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.112 109.680 108.800 -0.387 0.000 2.141 23 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.231 23 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.231 23 G C -0.327 174.320 174.900 -0.422 0.000 0.984 23 G CA -0.122 44.752 45.100 -0.378 0.000 0.660 23 G HN 0.129 nan 8.290 nan 0.000 0.525 24 Y N -0.049 120.133 120.300 -0.196 0.000 2.323 24 Y HA 0.634 5.183 4.550 -0.002 0.000 0.331 24 Y C 0.784 176.525 175.900 -0.265 0.000 1.092 24 Y CA -1.994 55.963 58.100 -0.239 0.000 1.150 24 Y CB 0.466 38.851 38.460 -0.125 0.000 1.200 24 Y HN 0.170 nan 8.280 nan 0.000 0.472 25 Y N 1.440 121.786 120.300 0.077 0.000 2.620 25 Y HA 0.274 4.823 4.550 -0.002 0.000 0.330 25 Y C 0.695 176.516 175.900 -0.132 0.000 1.186 25 Y CA 0.297 58.369 58.100 -0.047 0.000 1.467 25 Y CB 0.186 38.636 38.460 -0.016 0.000 1.262 25 Y HN 0.506 nan 8.280 nan 0.000 0.550 26 T N 4.367 118.840 114.554 -0.135 0.000 2.853 26 T HA 0.670 5.019 4.350 -0.002 0.000 0.311 26 T C -1.278 173.198 174.700 -0.375 0.000 1.307 26 T CA -0.706 61.195 62.100 -0.332 0.000 1.019 26 T CB 1.941 70.447 68.868 -0.603 0.000 1.264 26 T HN 0.531 nan 8.240 nan 0.000 0.497 27 I N -0.141 120.392 120.570 -0.061 0.000 3.102 27 I HA 0.594 4.763 4.170 -0.002 0.000 0.310 27 I C 0.606 176.913 176.117 0.317 0.000 1.246 27 I CA 0.325 61.735 61.300 0.183 0.000 0.979 27 I CB 1.730 39.822 38.000 0.153 0.000 1.267 27 I HN 0.931 nan 8.210 nan 0.000 0.451 28 G N 4.496 113.488 108.800 0.320 0.000 2.536 28 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.280 28 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.280 28 G C -0.128 174.887 174.900 0.191 0.000 1.152 28 G CA 0.260 45.486 45.100 0.209 0.000 0.970 28 G HN 0.707 nan 8.290 nan 0.000 0.549 29 I N 2.731 123.372 120.570 0.119 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 29 I C 1.420 177.671 176.117 0.224 0.000 1.128 29 I CA 0.726 62.004 61.300 -0.037 0.000 1.261 29 I CB 0.152 37.796 38.000 -0.593 0.000 1.529 29 I HN 1.812 nan 8.210 nan 0.000 0.557 30 G N 2.768 111.779 108.800 0.350 0.000 2.221 30 G HA2 -0.347 3.613 3.960 -0.002 0.000 0.265 30 G HA3 -0.347 3.613 3.960 -0.002 0.000 0.265 30 G C 0.143 175.262 174.900 0.366 0.000 1.041 30 G CA 0.037 45.397 45.100 0.434 0.000 0.807 30 G HN 0.773 nan 8.290 nan 0.000 0.502 31 H N -0.302 118.894 119.070 0.211 0.000 2.911 31 H HA 0.502 5.057 4.556 -0.002 0.000 0.273 31 H C 0.732 176.062 175.328 0.004 0.000 1.157 31 H CA -0.897 55.209 56.048 0.097 0.000 1.402 31 H CB 0.331 30.164 29.762 0.119 0.000 1.463 31 H HN 0.329 nan 8.280 nan 0.000 0.475 32 L N 5.821 126.804 121.223 -0.399 0.000 2.513 32 L HA 0.002 4.341 4.340 -0.002 0.000 0.272 32 L C -0.010 176.632 176.870 -0.380 0.000 1.187 32 L CA 0.585 55.237 54.840 -0.312 0.000 0.895 32 L CB 0.107 42.005 42.059 -0.268 0.000 1.147 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 3.136 124.284 121.223 -0.125 0.000 2.145 33 L HA 0.200 4.539 4.340 -0.002 0.000 0.201 33 L C 0.877 177.724 176.870 -0.039 0.000 1.075 33 L CA 0.868 55.698 54.840 -0.017 0.000 0.773 33 L CB -0.079 42.023 42.059 0.073 0.000 0.936 33 L HN 0.808 nan 8.230 nan 0.000 0.451 34 T N -2.076 112.456 114.554 -0.036 0.000 2.827 34 T HA 0.184 4.533 4.350 -0.002 0.000 0.328 34 T C -0.555 174.065 174.700 -0.133 0.000 1.598 34 T CA -0.651 61.410 62.100 -0.066 0.000 1.043 34 T CB 1.456 70.327 68.868 0.006 0.000 1.447 34 T HN -0.026 nan 8.240 nan 0.000 0.491 35 K N 0.991 121.231 120.400 -0.268 0.000 2.374 35 K HA 0.226 4.545 4.320 -0.002 0.000 0.196 35 K C 0.756 177.306 176.600 -0.084 0.000 1.023 35 K CA -0.114 55.877 56.287 -0.493 0.000 1.103 35 K CB 0.457 32.477 32.500 -0.800 0.000 0.848 35 K HN 0.454 nan 8.250 nan 0.000 0.528 36 S N 2.377 118.081 115.700 0.007 0.000 2.549 36 S HA 0.084 4.553 4.470 -0.002 0.000 0.283 36 S C -1.492 173.218 174.600 0.184 0.000 1.320 36 S CA -1.317 56.933 58.200 0.083 0.000 1.058 36 S CB 0.683 63.924 63.200 0.068 0.000 0.882 36 S HN 0.053 nan 8.310 nan 0.000 0.498 37 P HA 0.052 nan 4.420 nan 0.000 0.242 37 P C 0.091 177.577 177.300 0.311 0.000 1.197 37 P CA 0.122 63.336 63.100 0.190 0.000 0.765 37 P CB -0.068 31.697 31.700 0.107 0.000 0.936 38 S N 0.529 116.371 115.700 0.236 0.000 2.439 38 S HA 0.169 4.638 4.470 -0.002 0.000 0.282 38 S C 1.074 175.700 174.600 0.043 0.000 1.170 38 S CA -0.737 57.547 58.200 0.139 0.000 1.054 38 S CB 0.043 63.281 63.200 0.064 0.000 0.956 38 S HN -0.103 nan 8.310 nan 0.000 0.490 39 L N 6.206 127.367 121.223 -0.104 0.000 2.083 39 L HA -0.012 4.327 4.340 -0.002 0.000 0.209 39 L C 1.913 178.613 176.870 -0.283 0.000 1.083 39 L CA 1.851 56.387 54.840 -0.506 0.000 0.752 39 L CB -0.778 41.045 42.059 -0.393 0.000 0.899 39 L HN 0.647 nan 8.230 nan 0.000 0.433 40 N N 0.270 118.891 118.700 -0.130 0.000 2.104 40 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 40 N C 1.849 177.317 175.510 -0.070 0.000 1.024 40 N CA 1.610 54.610 53.050 -0.083 0.000 0.853 40 N CB -0.474 37.988 38.487 -0.042 0.000 1.008 40 N HN 0.550 nan 8.380 nan 0.000 0.424 41 A N 0.839 123.628 122.820 -0.051 0.000 1.902 41 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 41 A C 2.367 179.928 177.584 -0.037 0.000 1.181 41 A CA 1.948 53.970 52.037 -0.026 0.000 0.623 41 A CB -0.827 18.177 19.000 0.007 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.443 42 A N -0.180 122.590 122.820 -0.083 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 42 A C 2.105 179.639 177.584 -0.083 0.000 1.181 42 A CA 1.835 53.819 52.037 -0.088 0.000 0.623 42 A CB -0.457 18.402 19.000 -0.236 0.000 0.818 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.116 120.213 120.400 -0.119 0.000 2.103 43 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 43 K C 2.389 178.966 176.600 -0.038 0.000 1.048 43 K CA 1.502 57.744 56.287 -0.075 0.000 0.930 43 K CB -0.201 32.250 32.500 -0.082 0.000 0.716 43 K HN 0.426 nan 8.250 nan 0.000 0.444 44 S N 0.977 116.656 115.700 -0.034 0.000 2.356 44 S HA -0.127 4.342 4.470 -0.002 0.000 0.223 44 S C 1.706 176.303 174.600 -0.006 0.000 1.032 44 S CA 1.134 59.324 58.200 -0.018 0.000 1.005 44 S CB -0.133 63.058 63.200 -0.016 0.000 0.867 44 S HN 0.264 nan 8.310 nan 0.000 0.449 45 E N 0.982 121.182 120.200 0.000 0.000 2.118 45 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 45 E C 2.093 178.714 176.600 0.035 0.000 0.992 45 E CA 0.628 57.041 56.400 0.022 0.000 0.804 45 E CB -0.558 29.161 29.700 0.030 0.000 0.741 45 E HN 0.343 nan 8.360 nan 0.000 0.458 46 L N 1.870 123.108 121.223 0.025 0.000 1.994 46 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 46 L C 1.548 178.421 176.870 0.004 0.000 1.071 46 L CA 1.983 56.836 54.840 0.023 0.000 0.745 46 L CB -0.633 41.435 42.059 0.015 0.000 0.892 46 L HN -0.093 nan 8.230 nan 0.000 0.431 47 D N -0.320 120.080 120.400 -0.001 0.000 2.123 47 D HA -0.243 4.396 4.640 -0.002 0.000 0.196 47 D C 2.155 178.453 176.300 -0.003 0.000 0.992 47 D CA 1.519 55.517 54.000 -0.004 0.000 0.833 47 D CB -0.110 40.687 40.800 -0.006 0.000 0.954 47 D HN 0.414 nan 8.370 nan 0.000 0.455 48 K N 0.486 120.887 120.400 0.002 0.000 2.057 48 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 48 K C 1.962 178.564 176.600 0.002 0.000 1.049 48 K CA 1.269 57.558 56.287 0.004 0.000 0.931 48 K CB -0.029 32.476 32.500 0.008 0.000 0.714 48 K HN 0.039 nan 8.250 nan 0.000 0.440 49 A N 1.007 123.828 122.820 0.002 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 49 A C 1.934 179.496 177.584 -0.037 0.000 1.175 49 A CA 1.171 53.196 52.037 -0.020 0.000 0.627 49 A CB -0.303 18.667 19.000 -0.050 0.000 0.815 49 A HN 0.301 nan 8.150 nan 0.000 0.443 50 I N -1.583 118.970 120.570 -0.029 0.000 2.703 50 I HA 0.122 4.291 4.170 -0.002 0.000 0.259 50 I C 1.761 177.870 176.117 -0.012 0.000 1.151 50 I CA 1.359 62.645 61.300 -0.023 0.000 1.470 50 I CB -1.546 36.444 38.000 -0.017 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.816 111.611 108.800 -0.008 0.000 2.142 51 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.225 51 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.225 51 G C 0.288 175.185 174.900 -0.004 0.000 1.015 51 G CA 0.380 45.477 45.100 -0.005 0.000 0.716 51 G HN 0.626 nan 8.290 nan 0.000 0.508 52 R N -2.086 118.412 120.500 -0.004 0.000 2.728 52 R HA 0.496 4.835 4.340 -0.002 0.000 0.274 52 R C -0.767 175.530 176.300 -0.003 0.000 1.030 52 R CA -0.821 55.277 56.100 -0.003 0.000 0.876 52 R CB 0.252 30.551 30.300 -0.002 0.000 1.259 52 R HN 0.079 nan 8.270 nan 0.000 0.468 53 N N 0.389 119.087 118.700 -0.003 0.000 2.421 53 N HA 0.015 4.754 4.740 -0.002 0.000 0.260 53 N C 0.706 176.215 175.510 -0.003 0.000 1.173 53 N CA 0.117 53.165 53.050 -0.004 0.000 0.960 53 N CB 0.989 39.474 38.487 -0.004 0.000 1.273 53 N HN 0.672 nan 8.380 nan 0.000 0.497 54 T N 0.663 115.215 114.554 -0.003 0.000 3.035 54 T HA -0.020 4.329 4.350 -0.002 0.000 0.259 54 T C 0.989 175.689 174.700 -0.000 0.000 1.078 54 T CA 0.207 62.307 62.100 -0.000 0.000 1.132 54 T CB -0.158 68.711 68.868 0.002 0.000 0.900 54 T HN 0.588 nan 8.240 nan 0.000 0.480 55 N N 1.106 119.803 118.700 -0.005 0.000 2.735 55 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 55 N C 0.943 176.450 175.510 -0.006 0.000 1.083 55 N CA 1.457 54.503 53.050 -0.007 0.000 0.703 55 N CB -1.609 36.876 38.487 -0.004 0.000 1.005 55 N HN 1.190 nan 8.380 nan 0.000 0.550 56 G N -3.034 105.762 108.800 -0.006 0.000 2.179 56 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 56 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 56 G C -0.103 174.811 174.900 0.022 0.000 0.977 56 G CA 0.379 45.479 45.100 -0.001 0.000 0.641 56 G HN 0.972 nan 8.290 nan 0.000 0.533 57 V N 1.713 121.639 119.914 0.021 0.000 2.656 57 V HA 0.797 4.916 4.120 -0.002 0.000 0.307 57 V C 0.440 176.549 176.094 0.026 0.000 1.051 57 V CA -0.437 61.881 62.300 0.030 0.000 0.893 57 V CB 1.877 33.715 31.823 0.025 0.000 0.999 57 V HN 0.753 nan 8.190 nan 0.000 0.426 58 I N 0.799 121.389 120.570 0.034 0.000 3.108 58 I HA 0.902 5.071 4.170 -0.002 0.000 0.312 58 I C 0.271 176.405 176.117 0.027 0.000 1.095 58 I CA -0.618 60.699 61.300 0.027 0.000 1.000 58 I CB 2.535 40.552 38.000 0.029 0.000 1.229 58 I HN 0.658 nan 8.210 nan 0.000 0.454 59 T N -1.121 113.446 114.554 0.021 0.000 2.881 59 T HA 0.303 4.652 4.350 -0.002 0.000 0.278 59 T C 0.772 175.486 174.700 0.024 0.000 0.982 59 T CA -0.506 61.605 62.100 0.019 0.000 0.989 59 T CB 1.726 70.603 68.868 0.013 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.067 120.478 120.400 0.019 0.000 2.057 60 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 60 K C 1.466 178.084 176.600 0.029 0.000 1.049 60 K CA 1.810 58.110 56.287 0.021 0.000 0.931 60 K CB -0.367 32.140 32.500 0.012 0.000 0.714 60 K HN 0.597 nan 8.250 nan 0.000 0.440 61 D N 0.844 121.258 120.400 0.023 0.000 2.104 61 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 61 D C 1.727 178.047 176.300 0.034 0.000 0.994 61 D CA 1.322 55.337 54.000 0.025 0.000 0.830 61 D CB -0.099 40.709 40.800 0.014 0.000 0.959 61 D HN 0.365 nan 8.370 nan 0.000 0.452 62 E N 0.341 120.557 120.200 0.027 0.000 2.077 62 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 62 E C 2.087 178.711 176.600 0.040 0.000 0.989 62 E CA 1.020 57.434 56.400 0.025 0.000 0.800 62 E CB -0.069 29.639 29.700 0.014 0.000 0.746 62 E HN 0.216 nan 8.360 nan 0.000 0.452 63 A N 1.442 124.294 122.820 0.054 0.000 1.877 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 63 A C 1.932 179.603 177.584 0.145 0.000 1.186 63 A CA 1.632 53.719 52.037 0.083 0.000 0.620 63 A CB -0.445 18.596 19.000 0.068 0.000 0.822 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.585 119.698 120.200 0.139 0.000 2.150 64 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 64 E C 2.064 178.794 176.600 0.217 0.000 0.985 64 E CA 1.271 57.804 56.400 0.222 0.000 0.814 64 E CB -0.107 29.679 29.700 0.143 0.000 0.752 64 E HN 0.677 nan 8.360 nan 0.000 0.466 65 K N 1.118 121.592 120.400 0.124 0.000 2.026 65 K HA -0.146 4.174 4.320 -0.002 0.000 0.208 65 K C 2.101 178.767 176.600 0.109 0.000 1.048 65 K CA 1.003 57.343 56.287 0.089 0.000 0.929 65 K CB -0.044 32.482 32.500 0.043 0.000 0.713 65 K HN 0.068 nan 8.250 nan 0.000 0.439 66 L N 0.231 121.512 121.223 0.096 0.000 2.046 66 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 66 L C 2.474 179.496 176.870 0.254 0.000 1.077 66 L CA 1.042 55.922 54.840 0.066 0.000 0.747 66 L CB -0.551 41.436 42.059 -0.120 0.000 0.896 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 F N 1.592 121.645 119.950 0.171 0.000 2.069 67 F HA -0.282 4.244 4.527 -0.002 0.000 0.298 67 F C 2.521 178.506 175.800 0.308 0.000 1.113 67 F CA 1.811 59.976 58.000 0.276 0.000 1.214 67 F CB -0.657 38.486 39.000 0.239 0.000 0.978 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N 0.583 119.402 118.700 0.198 0.000 2.104 68 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 68 N C 1.853 177.430 175.510 0.111 0.000 1.024 68 N CA 1.818 54.972 53.050 0.173 0.000 0.853 68 N CB -0.377 38.185 38.487 0.125 0.000 1.008 68 N HN 0.546 nan 8.380 nan 0.000 0.424 69 Q N -0.204 119.663 119.800 0.110 0.000 2.084 69 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 69 Q C 1.251 177.304 176.000 0.088 0.000 0.978 69 Q CA 1.332 57.185 55.803 0.084 0.000 0.844 69 Q CB -0.033 28.749 28.738 0.074 0.000 0.898 69 Q HN 0.394 nan 8.270 nan 0.000 0.426 70 D N -0.149 120.344 120.400 0.155 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 70 D C 2.011 178.398 176.300 0.145 0.000 0.982 70 D CA 0.874 54.976 54.000 0.169 0.000 0.828 70 D CB -0.136 40.863 40.800 0.331 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.322 121.278 119.914 0.070 0.000 2.295 71 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 71 V C 2.214 178.256 176.094 -0.086 0.000 1.049 71 V CA 1.804 64.031 62.300 -0.123 0.000 1.024 71 V CB -0.475 30.936 31.823 -0.686 0.000 0.648 71 V HN 0.109 nan 8.190 nan 0.000 0.447 72 D N 0.519 120.895 120.400 -0.040 0.000 2.103 72 D HA -0.204 4.435 4.640 -0.002 0.000 0.190 72 D C 2.169 178.455 176.300 -0.024 0.000 0.997 72 D CA 2.041 56.035 54.000 -0.011 0.000 0.833 72 D CB -0.239 40.576 40.800 0.025 0.000 0.961 72 D HN 0.366 nan 8.370 nan 0.000 0.447 73 A N 0.585 123.399 122.820 -0.012 0.000 1.940 73 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 73 A C 2.396 179.951 177.584 -0.047 0.000 1.176 73 A CA 2.628 54.650 52.037 -0.025 0.000 0.631 73 A CB -0.945 18.045 19.000 -0.016 0.000 0.814 73 A HN 0.343 nan 8.150 nan 0.000 0.446 74 A N -0.767 122.030 122.820 -0.038 0.000 1.858 74 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 74 A C 2.357 179.885 177.584 -0.093 0.000 1.190 74 A CA 1.890 53.900 52.037 -0.045 0.000 0.617 74 A CB -1.202 17.821 19.000 0.038 0.000 0.827 74 A HN 0.825 nan 8.150 nan 0.000 0.443 75 V N -0.319 119.529 119.914 -0.111 0.000 2.427 75 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 75 V C 2.593 178.557 176.094 -0.215 0.000 1.051 75 V CA 2.709 64.885 62.300 -0.207 0.000 1.048 75 V CB -0.643 31.081 31.823 -0.164 0.000 0.666 75 V HN 0.608 nan 8.190 nan 0.000 0.456 76 R N 0.813 121.239 120.500 -0.125 0.000 2.096 76 R HA -0.027 4.312 4.340 -0.002 0.000 0.235 76 R C 2.185 178.425 176.300 -0.101 0.000 1.127 76 R CA 1.865 57.907 56.100 -0.097 0.000 0.968 76 R CB -1.346 28.920 30.300 -0.056 0.000 0.861 76 R HN 0.547 nan 8.270 nan 0.000 0.440 77 G N 0.266 109.007 108.800 -0.098 0.000 2.418 77 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 77 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 77 G C 1.522 176.359 174.900 -0.106 0.000 1.158 77 G CA 0.968 46.015 45.100 -0.087 0.000 0.771 77 G HN 0.340 nan 8.290 nan 0.000 0.545 78 I N 0.494 120.968 120.570 -0.160 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 78 I C 2.644 178.660 176.117 -0.169 0.000 1.085 78 I CA 0.872 62.055 61.300 -0.195 0.000 1.347 78 I CB -0.182 37.600 38.000 -0.364 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N -0.043 121.066 121.223 -0.191 0.000 2.201 79 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 79 L C 2.287 179.124 176.870 -0.055 0.000 1.105 79 L CA 1.146 55.921 54.840 -0.108 0.000 0.775 79 L CB -0.504 41.498 42.059 -0.094 0.000 0.913 79 L HN 0.211 nan 8.230 nan 0.000 0.440 80 R N -0.543 119.922 120.500 -0.059 0.000 2.317 80 R HA 0.055 4.394 4.340 -0.002 0.000 0.208 80 R C 0.588 176.869 176.300 -0.031 0.000 0.914 80 R CA -0.153 55.925 56.100 -0.038 0.000 1.060 80 R CB 0.023 30.301 30.300 -0.038 0.000 1.015 80 R HN 0.167 nan 8.270 nan 0.000 0.498 81 N N 0.636 119.315 118.700 -0.036 0.000 2.426 81 N HA 0.111 4.851 4.740 -0.002 0.000 0.257 81 N C 0.445 175.949 175.510 -0.010 0.000 1.002 81 N CA 0.001 53.036 53.050 -0.024 0.000 0.942 81 N CB 1.666 40.134 38.487 -0.030 0.000 1.112 81 N HN 0.039 nan 8.380 nan 0.000 0.499 82 A N 4.703 127.521 122.820 -0.004 0.000 1.978 82 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 82 A C 1.903 179.492 177.584 0.010 0.000 1.170 82 A CA 1.424 53.463 52.037 0.003 0.000 0.636 82 A CB -0.068 18.934 19.000 0.002 0.000 0.810 82 A HN 0.771 nan 8.150 nan 0.000 0.448 83 K N -0.664 119.741 120.400 0.009 0.000 2.098 83 K HA 0.160 4.479 4.320 -0.002 0.000 0.203 83 K C 1.755 178.370 176.600 0.025 0.000 1.051 83 K CA 1.000 57.296 56.287 0.015 0.000 0.957 83 K CB -0.215 32.294 32.500 0.014 0.000 0.738 83 K HN 0.448 nan 8.250 nan 0.000 0.447 84 L N 1.125 122.361 121.223 0.020 0.000 2.162 84 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 84 L C 2.581 179.493 176.870 0.071 0.000 1.086 84 L CA 0.799 55.660 54.840 0.035 0.000 0.778 84 L CB -0.374 41.688 42.059 0.004 0.000 0.928 84 L HN 0.136 nan 8.230 nan 0.000 0.446 85 K N 0.886 121.314 120.400 0.047 0.000 2.020 85 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 85 K C -0.463 176.210 176.600 0.122 0.000 1.050 85 K CA 1.975 58.307 56.287 0.076 0.000 0.929 85 K CB -0.882 31.641 32.500 0.037 0.000 0.714 85 K HN 0.180 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.217 86 P C 1.548 178.898 177.300 0.083 0.000 1.150 86 P CA 1.138 64.281 63.100 0.072 0.000 0.832 86 P CB -0.040 31.686 31.700 0.043 0.000 0.787 87 V N -0.752 119.217 119.914 0.092 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 87 V C 2.648 178.827 176.094 0.142 0.000 1.045 87 V CA 1.709 64.067 62.300 0.097 0.000 1.024 87 V CB -1.702 30.168 31.823 0.079 0.000 0.651 87 V HN -0.039 nan 8.190 nan 0.000 0.449 88 Y N 1.606 121.939 120.300 0.056 0.000 2.114 88 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 88 Y C 2.398 178.335 175.900 0.061 0.000 1.165 88 Y CA 2.232 60.371 58.100 0.065 0.000 1.148 88 Y CB -0.353 38.133 38.460 0.043 0.000 0.972 88 Y HN 0.286 nan 8.280 nan 0.000 0.504 89 D N -0.835 119.660 120.400 0.158 0.000 2.218 89 D HA -0.148 4.491 4.640 -0.002 0.000 0.204 89 D C 2.375 178.680 176.300 0.008 0.000 0.976 89 D CA 1.467 55.510 54.000 0.071 0.000 0.853 89 D CB -0.376 40.492 40.800 0.113 0.000 0.939 89 D HN 0.510 nan 8.370 nan 0.000 0.481 90 S N -0.504 115.214 115.700 0.029 0.000 2.489 90 S HA -0.010 4.459 4.470 -0.002 0.000 0.228 90 S C 1.093 175.723 174.600 0.050 0.000 0.995 90 S CA -0.041 58.182 58.200 0.038 0.000 0.934 90 S CB -0.187 63.043 63.200 0.049 0.000 0.771 90 S HN 0.104 nan 8.310 nan 0.000 0.522 91 L N 3.170 124.395 121.223 0.004 0.000 2.418 91 L HA 0.312 4.651 4.340 -0.002 0.000 0.265 91 L C 0.628 177.453 176.870 -0.075 0.000 1.143 91 L CA -0.805 54.040 54.840 0.010 0.000 0.809 91 L CB 0.394 42.430 42.059 -0.038 0.000 1.124 91 L HN 0.411 nan 8.230 nan 0.000 0.456 92 D N 1.355 121.719 120.400 -0.060 0.000 2.371 92 D HA 0.064 4.703 4.640 -0.002 0.000 0.242 92 D C 0.731 176.936 176.300 -0.159 0.000 1.218 92 D CA -0.149 53.792 54.000 -0.097 0.000 0.945 92 D CB 1.421 42.161 40.800 -0.099 0.000 1.137 92 D HN 0.575 nan 8.370 nan 0.000 0.464 93 A N 0.908 123.655 122.820 -0.121 0.000 1.972 93 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 93 A C 2.339 179.847 177.584 -0.126 0.000 1.169 93 A CA 1.268 53.247 52.037 -0.097 0.000 0.635 93 A CB -0.762 18.229 19.000 -0.014 0.000 0.810 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N -0.045 119.737 119.914 -0.219 0.000 2.270 94 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 94 V C 2.577 178.336 176.094 -0.558 0.000 1.043 94 V CA 2.189 64.198 62.300 -0.485 0.000 1.014 94 V CB -0.820 30.590 31.823 -0.687 0.000 0.645 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.323 119.910 120.500 -0.445 0.000 2.120 95 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 95 R C 2.524 178.653 176.300 -0.285 0.000 1.123 95 R CA 1.103 56.954 56.100 -0.414 0.000 0.975 95 R CB -0.326 29.832 30.300 -0.237 0.000 0.866 95 R HN 0.479 nan 8.270 nan 0.000 0.446 96 R N 0.343 120.700 120.500 -0.239 0.000 2.091 96 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 96 R C 2.322 178.610 176.300 -0.019 0.000 1.136 96 R CA 1.509 57.483 56.100 -0.210 0.000 0.959 96 R CB -0.354 29.698 30.300 -0.414 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.437 97 A N 1.127 123.891 122.820 -0.093 0.000 1.902 97 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 97 A C 2.374 179.878 177.584 -0.134 0.000 1.181 97 A CA 1.648 53.663 52.037 -0.035 0.000 0.623 97 A CB -0.659 18.417 19.000 0.128 0.000 0.818 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 A N -0.045 122.547 122.820 -0.379 0.000 1.908 98 A HA 0.089 4.408 4.320 -0.002 0.000 0.218 98 A C 2.511 179.925 177.584 -0.283 0.000 1.181 98 A CA 2.300 53.990 52.037 -0.579 0.000 0.627 98 A CB -1.052 17.055 19.000 -1.488 0.000 0.818 98 A HN 1.090 nan 8.150 nan 0.000 0.445 99 A N -0.050 122.746 122.820 -0.040 0.000 1.877 99 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 99 A C 2.115 179.779 177.584 0.133 0.000 1.186 99 A CA 1.617 53.819 52.037 0.276 0.000 0.620 99 A CB -0.647 18.598 19.000 0.408 0.000 0.822 99 A HN 0.511 nan 8.150 nan 0.000 0.443 100 I N -0.014 120.624 120.570 0.112 0.000 2.286 100 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 100 I C 2.484 178.639 176.117 0.064 0.000 1.115 100 I CA 1.238 62.575 61.300 0.062 0.000 1.392 100 I CB -0.482 37.538 38.000 0.034 0.000 1.065 100 I HN 0.412 nan 8.210 nan 0.000 0.418 101 N N 1.464 120.185 118.700 0.034 0.000 2.043 101 N HA -0.215 4.525 4.740 -0.002 0.000 0.193 101 N C 1.970 177.545 175.510 0.108 0.000 1.037 101 N CA 1.893 54.983 53.050 0.066 0.000 0.851 101 N CB -0.142 38.380 38.487 0.059 0.000 1.027 101 N HN 0.273 nan 8.380 nan 0.000 0.422 102 M N 0.049 119.658 119.600 0.014 0.000 2.080 102 M HA -0.163 4.316 4.480 -0.002 0.000 0.260 102 M C 2.248 178.473 176.300 -0.125 0.000 1.068 102 M CA 1.299 56.495 55.300 -0.172 0.000 1.109 102 M CB -0.282 32.089 32.600 -0.382 0.000 1.342 102 M HN -0.030 nan 8.290 nan 0.000 0.405 103 V N -0.297 119.585 119.914 -0.053 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 103 V C 2.090 178.199 176.094 0.025 0.000 1.051 103 V CA 1.728 64.004 62.300 -0.040 0.000 1.048 103 V CB -0.794 31.005 31.823 -0.040 0.000 0.666 103 V HN 0.342 nan 8.190 nan 0.000 0.456 104 F N 0.687 120.613 119.950 -0.039 0.000 2.095 104 F HA -0.278 4.249 4.527 0.001 0.000 0.298 104 F C 2.625 178.439 175.800 0.023 0.000 1.104 104 F CA 2.504 60.506 58.000 0.004 0.000 1.232 104 F CB -0.190 38.836 39.000 0.042 0.000 0.987 104 F HN 0.123 nan 8.300 nan 0.000 0.475 105 Q N -0.548 119.420 119.800 0.280 0.000 2.049 105 Q HA -0.156 4.183 4.340 -0.002 0.000 0.198 105 Q C 2.000 178.050 176.000 0.083 0.000 0.971 105 Q CA 1.679 57.613 55.803 0.218 0.000 0.833 105 Q CB -0.016 28.877 28.738 0.259 0.000 0.896 105 Q HN 0.476 nan 8.270 nan 0.000 0.434 106 M N -0.921 118.680 119.600 0.002 0.000 2.461 106 M HA 0.216 4.695 4.480 -0.002 0.000 0.255 106 M C 0.643 176.920 176.300 -0.038 0.000 1.137 106 M CA 0.508 55.797 55.300 -0.019 0.000 1.086 106 M CB 1.343 33.885 32.600 -0.098 0.000 1.356 106 M HN 0.335 nan 8.290 nan 0.000 0.487 107 G N 1.119 109.879 108.800 -0.067 0.000 2.828 107 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.463 107 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.463 107 G C -0.039 174.821 174.900 -0.067 0.000 1.394 107 G CA -0.140 44.914 45.100 -0.076 0.000 0.862 107 G HN 0.457 nan 8.290 nan 0.000 0.540 108 E N -0.547 119.618 120.200 -0.058 0.000 2.152 108 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 108 E C 2.860 179.449 176.600 -0.020 0.000 0.983 108 E CA 1.730 58.103 56.400 -0.045 0.000 0.818 108 E CB -0.162 29.512 29.700 -0.043 0.000 0.758 108 E HN 0.792 nan 8.360 nan 0.000 0.467 109 T N -1.539 113.006 114.554 -0.015 0.000 2.788 109 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 109 T C 2.071 176.792 174.700 0.034 0.000 1.044 109 T CA 1.200 63.304 62.100 0.007 0.000 1.139 109 T CB -0.651 68.217 68.868 -0.001 0.000 0.867 109 T HN 0.183 nan 8.240 nan 0.000 0.454 110 G N 1.076 109.891 108.800 0.026 0.000 2.509 110 G HA2 0.024 3.983 3.960 -0.002 0.000 0.218 110 G HA3 0.024 3.983 3.960 -0.002 0.000 0.218 110 G C 1.433 176.399 174.900 0.110 0.000 1.124 110 G CA 0.941 46.078 45.100 0.063 0.000 0.776 110 G HN 0.875 nan 8.290 nan 0.000 0.547 111 V N -3.200 116.744 119.914 0.049 0.000 3.319 111 V HA 0.667 4.786 4.120 -0.002 0.000 0.317 111 V C 2.083 178.310 176.094 0.222 0.000 1.411 111 V CA 0.515 62.865 62.300 0.084 0.000 1.112 111 V CB 0.209 31.891 31.823 -0.235 0.000 1.031 111 V HN 0.211 nan 8.190 nan 0.000 0.448 112 A N 1.353 124.264 122.820 0.152 0.000 2.119 112 A HA 0.247 4.566 4.320 -0.002 0.000 0.217 112 A C 2.070 179.715 177.584 0.102 0.000 1.153 112 A CA 1.397 53.495 52.037 0.102 0.000 0.692 112 A CB -0.680 18.354 19.000 0.055 0.000 0.799 112 A HN 0.776 nan 8.150 nan 0.000 0.458 113 G N -2.301 106.574 108.800 0.124 0.000 2.985 113 G HA2 0.201 4.160 3.960 -0.002 0.000 0.209 113 G HA3 0.201 4.160 3.960 -0.002 0.000 0.209 113 G C 0.545 175.377 174.900 -0.113 0.000 1.165 113 G CA 0.011 45.099 45.100 -0.019 0.000 0.776 113 G HN 0.399 nan 8.290 nan 0.000 0.541 114 F N 1.288 121.227 119.950 -0.017 0.000 2.663 114 F HA 0.181 4.707 4.527 -0.002 0.000 0.299 114 F C 2.289 178.070 175.800 -0.033 0.000 1.143 114 F CA -0.004 57.980 58.000 -0.027 0.000 1.387 114 F CB -0.059 38.907 39.000 -0.057 0.000 1.019 114 F HN -0.038 nan 8.300 nan 0.000 0.523 115 T N -0.129 114.473 114.554 0.080 0.000 2.653 115 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 115 T C 1.964 176.677 174.700 0.021 0.000 1.035 115 T CA 1.905 64.029 62.100 0.040 0.000 1.154 115 T CB -0.160 68.715 68.868 0.013 0.000 0.862 115 T HN 0.296 nan 8.240 nan 0.000 0.441 116 N N 0.761 119.462 118.700 0.002 0.000 2.188 116 N HA 0.004 4.743 4.740 -0.002 0.000 0.184 116 N C 2.230 177.741 175.510 0.000 0.000 1.018 116 N CA 0.886 53.930 53.050 -0.010 0.000 0.858 116 N CB -0.493 37.978 38.487 -0.027 0.000 0.989 116 N HN 0.272 nan 8.380 nan 0.000 0.426 117 S N 1.451 117.172 115.700 0.034 0.000 2.368 117 S HA 0.002 4.471 4.470 -0.002 0.000 0.225 117 S C 2.169 176.766 174.600 -0.006 0.000 1.030 117 S CA 0.653 58.881 58.200 0.046 0.000 0.999 117 S CB -0.275 63.030 63.200 0.175 0.000 0.844 117 S HN 0.220 nan 8.310 nan 0.000 0.459 118 L N 0.993 122.225 121.223 0.016 0.000 2.042 118 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 118 L C 2.740 179.597 176.870 -0.022 0.000 1.076 118 L CA 1.391 56.225 54.840 -0.010 0.000 0.749 118 L CB -0.406 41.666 42.059 0.021 0.000 0.893 118 L HN 0.249 nan 8.230 nan 0.000 0.432 119 R N 0.056 120.543 120.500 -0.021 0.000 2.073 119 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 119 R C 2.349 178.608 176.300 -0.068 0.000 1.134 119 R CA 1.684 57.762 56.100 -0.037 0.000 0.952 119 R CB -0.177 30.104 30.300 -0.031 0.000 0.850 119 R HN 0.288 nan 8.270 nan 0.000 0.433 120 M N 0.421 119.979 119.600 -0.070 0.000 2.159 120 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 120 M C 2.250 178.450 176.300 -0.167 0.000 1.063 120 M CA 1.507 56.743 55.300 -0.106 0.000 1.110 120 M CB -0.195 32.364 32.600 -0.068 0.000 1.374 120 M HN 0.204 nan 8.290 nan 0.000 0.411 121 L N -0.369 120.790 121.223 -0.107 0.000 2.017 121 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 121 L C 2.641 179.442 176.870 -0.116 0.000 1.073 121 L CA 1.466 56.273 54.840 -0.055 0.000 0.745 121 L CB -0.677 41.376 42.059 -0.010 0.000 0.894 121 L HN 0.380 nan 8.230 nan 0.000 0.432 122 Q N -0.133 119.621 119.800 -0.076 0.000 2.170 122 Q HA -0.247 4.092 4.340 -0.002 0.000 0.203 122 Q C 2.122 178.035 176.000 -0.145 0.000 0.976 122 Q CA 1.440 57.204 55.803 -0.064 0.000 0.858 122 Q CB 0.086 28.807 28.738 -0.030 0.000 0.907 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 Q N -0.127 119.553 119.800 -0.201 0.000 2.435 123 Q HA -0.042 4.297 4.340 -0.002 0.000 0.207 123 Q C -0.229 175.526 176.000 -0.408 0.000 0.956 123 Q CA 0.521 56.184 55.803 -0.235 0.000 0.917 123 Q CB 0.343 28.966 28.738 -0.190 0.000 0.997 123 Q HN 0.226 nan 8.270 nan 0.000 0.497 124 K N 0.084 120.056 120.400 -0.715 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.273 124 K C -0.701 175.080 176.600 -1.366 0.000 1.123 124 K CA 0.492 55.857 56.287 -1.537 0.000 0.800 124 K CB -1.324 30.633 32.500 -0.905 0.000 1.238 124 K HN 0.246 nan 8.250 nan 0.000 0.492 125 R N 0.339 120.378 120.500 -0.768 0.000 3.266 125 R HA 0.080 4.419 4.340 -0.002 0.000 0.224 125 R C 0.720 176.886 176.300 -0.223 0.000 1.525 125 R CA -0.206 55.651 56.100 -0.405 0.000 1.364 125 R CB -0.225 29.942 30.300 -0.221 0.000 1.276 125 R HN 0.291 nan 8.270 nan 0.000 0.660 126 W N 0.615 121.921 121.300 0.009 0.000 2.358 126 W HA -0.145 4.516 4.660 0.001 0.000 0.303 126 W C 1.273 177.809 176.519 0.028 0.000 1.208 126 W CA 0.322 57.682 57.345 0.025 0.000 1.274 126 W CB 0.081 29.562 29.460 0.036 0.000 1.138 126 W HN 0.399 nan 8.180 nan 0.000 0.515 127 D N 0.273 120.813 120.400 0.234 0.000 2.097 127 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 127 D C 1.807 178.160 176.300 0.088 0.000 0.984 127 D CA 1.493 55.577 54.000 0.140 0.000 0.826 127 D CB -0.460 40.397 40.800 0.095 0.000 0.973 127 D HN 0.231 nan 8.370 nan 0.000 0.460 128 E N 0.452 120.683 120.200 0.051 0.000 2.051 128 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 128 E C 2.117 178.735 176.600 0.032 0.000 0.991 128 E CA 1.036 57.448 56.400 0.020 0.000 0.799 128 E CB -0.119 29.572 29.700 -0.015 0.000 0.748 128 E HN 0.215 nan 8.360 nan 0.000 0.449 129 A N 1.646 124.496 122.820 0.049 0.000 1.883 129 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 129 A C 2.434 180.075 177.584 0.094 0.000 1.186 129 A CA 1.951 54.023 52.037 0.058 0.000 0.624 129 A CB -0.828 18.219 19.000 0.078 0.000 0.822 129 A HN 0.310 nan 8.150 nan 0.000 0.444 130 A N -0.671 122.231 122.820 0.137 0.000 1.908 130 A HA -0.039 4.281 4.320 -0.002 0.000 0.218 130 A C 2.257 179.889 177.584 0.079 0.000 1.181 130 A CA 1.933 54.058 52.037 0.146 0.000 0.627 130 A CB -1.014 18.078 19.000 0.154 0.000 0.818 130 A HN 0.432 nan 8.150 nan 0.000 0.445 131 V N 1.023 120.963 119.914 0.042 0.000 2.295 131 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 131 V C 2.504 178.590 176.094 -0.013 0.000 1.049 131 V CA 2.177 64.472 62.300 -0.008 0.000 1.024 131 V CB -0.952 30.867 31.823 -0.007 0.000 0.648 131 V HN 0.737 nan 8.190 nan 0.000 0.447 132 N N 0.136 118.847 118.700 0.018 0.000 2.120 132 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 132 N C 1.898 177.450 175.510 0.071 0.000 1.024 132 N CA 1.482 54.544 53.050 0.020 0.000 0.852 132 N CB -0.086 38.412 38.487 0.018 0.000 1.003 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.771 122.092 121.223 0.165 0.000 2.131 133 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 133 L C 2.441 179.531 176.870 0.367 0.000 1.092 133 L CA 1.164 56.237 54.840 0.388 0.000 0.759 133 L CB -0.349 41.990 42.059 0.466 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.521 122.333 122.820 0.057 0.000 2.168 134 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 134 A C 1.355 178.815 177.584 -0.206 0.000 1.152 134 A CA 0.627 52.476 52.037 -0.314 0.000 0.716 134 A CB -0.274 18.277 19.000 -0.748 0.000 0.794 134 A HN 0.266 nan 8.150 nan 0.000 0.465 135 K N 1.825 122.191 120.400 -0.056 0.000 2.737 135 K HA 0.195 4.514 4.320 -0.002 0.000 0.251 135 K C -0.527 176.078 176.600 0.008 0.000 1.280 135 K CA 0.250 56.515 56.287 -0.036 0.000 1.219 135 K CB -0.265 32.204 32.500 -0.051 0.000 1.587 135 K HN 0.502 nan 8.250 nan 0.000 0.279 136 S N -1.389 114.377 115.700 0.111 0.000 2.550 136 S HA 0.285 4.754 4.470 -0.002 0.000 0.270 136 S C 0.541 175.286 174.600 0.241 0.000 1.145 136 S CA -1.169 57.134 58.200 0.172 0.000 0.852 136 S CB 2.114 65.543 63.200 0.382 0.000 1.119 136 S HN 0.417 nan 8.310 nan 0.000 0.465 137 R N 0.065 120.691 120.500 0.210 0.000 2.091 137 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 137 R C 1.851 178.326 176.300 0.292 0.000 1.136 137 R CA 2.243 58.466 56.100 0.206 0.000 0.959 137 R CB -0.501 29.901 30.300 0.170 0.000 0.856 137 R HN 0.814 nan 8.270 nan 0.000 0.437 138 W N 0.724 122.154 121.300 0.218 0.000 2.301 138 W HA -0.339 4.320 4.660 -0.001 0.000 0.325 138 W C 1.942 178.588 176.519 0.211 0.000 1.250 138 W CA 2.116 59.605 57.345 0.240 0.000 1.261 138 W CB -1.159 28.521 29.460 0.367 0.000 1.157 138 W HN 0.228 nan 8.180 nan 0.000 0.473 139 Y N 1.487 121.741 120.300 -0.076 0.000 2.145 139 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 139 Y C 2.259 178.058 175.900 -0.169 0.000 1.145 139 Y CA 2.797 60.703 58.100 -0.324 0.000 1.148 139 Y CB -0.997 37.372 38.460 -0.152 0.000 0.981 139 Y HN 0.047 nan 8.280 nan 0.000 0.507 140 N N -0.607 118.128 118.700 0.059 0.000 2.188 140 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 140 N C 1.681 177.142 175.510 -0.081 0.000 1.018 140 N CA 1.476 54.525 53.050 -0.001 0.000 0.858 140 N CB -0.087 38.454 38.487 0.090 0.000 0.989 140 N HN 0.371 nan 8.380 nan 0.000 0.426 141 Q N -0.505 119.271 119.800 -0.040 0.000 2.163 141 Q HA 0.042 4.381 4.340 -0.002 0.000 0.198 141 Q C 0.549 176.500 176.000 -0.083 0.000 0.954 141 Q CA 1.099 56.884 55.803 -0.030 0.000 0.851 141 Q CB -0.115 28.648 28.738 0.042 0.000 0.928 141 Q HN 0.442 nan 8.270 nan 0.000 0.459 142 T N -1.586 112.876 114.554 -0.153 0.000 3.466 142 T HA 0.290 4.639 4.350 -0.002 0.000 0.297 142 T C -2.247 172.212 174.700 -0.401 0.000 1.640 142 T CA -1.608 60.374 62.100 -0.196 0.000 1.631 142 T CB 1.247 70.075 68.868 -0.067 0.000 0.928 142 T HN -0.089 nan 8.240 nan 0.000 0.688 143 P HA -0.069 nan 4.420 nan 0.000 0.216 143 P C 1.140 178.143 177.300 -0.495 0.000 1.153 143 P CA 1.027 63.672 63.100 -0.759 0.000 0.848 143 P CB 0.234 31.533 31.700 -0.669 0.000 0.787 144 N N -0.139 118.386 118.700 -0.292 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 144 N C 2.011 177.425 175.510 -0.161 0.000 1.023 144 N CA 0.951 53.887 53.050 -0.189 0.000 0.852 144 N CB -0.834 37.575 38.487 -0.131 0.000 0.998 144 N HN 0.155 nan 8.380 nan 0.000 0.424 145 R N 0.623 121.040 120.500 -0.139 0.000 2.075 145 R HA 0.049 4.388 4.340 -0.002 0.000 0.232 145 R C 1.898 178.167 176.300 -0.051 0.000 1.126 145 R CA 1.194 57.269 56.100 -0.042 0.000 0.963 145 R CB -0.172 30.161 30.300 0.054 0.000 0.858 145 R HN 0.179 nan 8.270 nan 0.000 0.435 146 A N 1.384 124.015 122.820 -0.316 0.000 1.902 146 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 146 A C 2.001 179.488 177.584 -0.162 0.000 1.181 146 A CA 1.528 53.197 52.037 -0.612 0.000 0.623 146 A CB -0.326 17.902 19.000 -1.288 0.000 0.818 146 A HN 0.319 nan 8.150 nan 0.000 0.443 147 K N -0.606 119.734 120.400 -0.100 0.000 2.063 147 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 147 K C 2.356 178.974 176.600 0.030 0.000 1.048 147 K CA 1.591 57.902 56.287 0.039 0.000 0.928 147 K CB -0.208 32.293 32.500 0.002 0.000 0.713 147 K HN 0.399 nan 8.250 nan 0.000 0.442 148 R N 0.378 120.858 120.500 -0.033 0.000 2.083 148 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 148 R C 2.345 178.722 176.300 0.128 0.000 1.137 148 R CA 1.514 57.564 56.100 -0.083 0.000 0.951 148 R CB -0.554 29.543 30.300 -0.338 0.000 0.851 148 R HN 0.031 nan 8.270 nan 0.000 0.434 149 V N 1.417 121.481 119.914 0.249 0.000 2.295 149 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 149 V C 2.296 178.574 176.094 0.308 0.000 1.049 149 V CA 1.737 64.230 62.300 0.321 0.000 1.024 149 V CB -0.394 31.761 31.823 0.554 0.000 0.648 149 V HN 0.279 nan 8.190 nan 0.000 0.447 150 I N -0.116 120.688 120.570 0.389 0.000 2.226 150 I HA -0.245 3.925 4.170 -0.002 0.000 0.245 150 I C 2.548 178.815 176.117 0.251 0.000 1.100 150 I CA 1.828 63.372 61.300 0.406 0.000 1.374 150 I CB -0.599 37.592 38.000 0.318 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.074 114.714 114.554 0.144 0.000 2.788 151 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 151 T C 1.881 176.585 174.700 0.007 0.000 1.044 151 T CA 2.018 64.160 62.100 0.069 0.000 1.139 151 T CB -0.317 68.573 68.868 0.036 0.000 0.867 151 T HN 0.406 nan 8.240 nan 0.000 0.454 152 T N 1.650 116.190 114.554 -0.023 0.000 2.708 152 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 152 T C 1.572 176.096 174.700 -0.293 0.000 1.037 152 T CA 1.042 63.011 62.100 -0.219 0.000 1.146 152 T CB -0.498 68.190 68.868 -0.300 0.000 0.865 152 T HN 0.258 nan 8.240 nan 0.000 0.435 153 F N 1.291 121.173 119.950 -0.113 0.000 2.134 153 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 153 F C 2.602 178.271 175.800 -0.218 0.000 1.097 153 F CA 0.673 58.584 58.000 -0.148 0.000 1.264 153 F CB -0.447 38.582 39.000 0.048 0.000 1.001 153 F HN -0.016 nan 8.300 nan 0.000 0.479 154 R N -0.081 120.489 120.500 0.115 0.000 2.081 154 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 154 R C 2.117 178.349 176.300 -0.113 0.000 1.131 154 R CA 2.099 58.248 56.100 0.082 0.000 0.960 154 R CB -0.375 29.993 30.300 0.114 0.000 0.856 154 R HN 0.423 nan 8.270 nan 0.000 0.436 155 T N -4.527 109.923 114.554 -0.174 0.000 3.023 155 T HA 0.191 4.540 4.350 -0.002 0.000 0.249 155 T C 1.321 175.828 174.700 -0.322 0.000 1.050 155 T CA 0.537 62.519 62.100 -0.197 0.000 1.088 155 T CB 0.537 69.338 68.868 -0.112 0.000 0.946 155 T HN 0.385 nan 8.240 nan 0.000 0.480 156 G N 1.934 110.474 108.800 -0.434 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G C 0.240 174.900 174.900 -0.400 0.000 1.010 156 G CA 0.858 45.675 45.100 -0.472 0.000 0.736 156 G HN 1.251 nan 8.290 nan 0.000 0.513 157 T N -4.503 109.839 114.554 -0.353 0.000 2.926 157 T HA 0.587 4.937 4.350 -0.002 0.000 0.289 157 T C 0.368 174.875 174.700 -0.321 0.000 1.054 157 T CA -0.583 61.353 62.100 -0.273 0.000 1.015 157 T CB 1.420 70.234 68.868 -0.092 0.000 1.167 157 T HN 0.302 nan 8.240 nan 0.000 0.526 158 W N 0.395 121.694 121.300 -0.000 0.000 3.305 158 W HA 0.261 4.918 4.660 -0.004 0.000 0.392 158 W C 0.791 177.367 176.519 0.094 0.000 1.121 158 W CA -0.591 56.789 57.345 0.058 0.000 1.909 158 W CB 0.050 29.528 29.460 0.031 0.000 1.065 158 W HN 0.744 nan 8.180 nan 0.000 0.714 159 D N 0.841 121.359 120.400 0.198 0.000 2.158 159 D HA -0.218 4.421 4.640 -0.002 0.000 0.197 159 D C 2.226 178.590 176.300 0.106 0.000 0.995 159 D CA 1.734 55.810 54.000 0.126 0.000 0.846 159 D CB -0.515 40.319 40.800 0.056 0.000 0.941 159 D HN 0.192 nan 8.370 nan 0.000 0.456 160 A N -0.761 122.118 122.820 0.097 0.000 2.168 160 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 160 A C 1.166 178.623 177.584 -0.211 0.000 1.152 160 A CA 0.758 52.754 52.037 -0.068 0.000 0.716 160 A CB -0.470 18.448 19.000 -0.137 0.000 0.794 160 A HN 0.290 nan 8.150 nan 0.000 0.465 161 Y N -0.468 119.912 120.300 0.133 0.000 2.481 161 Y HA 0.256 4.805 4.550 -0.002 0.000 0.247 161 Y C 0.957 176.890 175.900 0.056 0.000 1.151 161 Y CA -0.235 57.929 58.100 0.107 0.000 1.238 161 Y CB 0.391 38.950 38.460 0.165 0.000 1.179 161 Y HN 0.100 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543