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 2ou9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFXNSLAM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.770 176.300 -0.883 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.831 0.000 0.988 1 M CB 0.000 31.761 32.600 -1.398 0.000 1.302 2 N N 1.631 119.865 118.700 -0.776 0.000 3.106 2 N HA 0.443 5.183 4.740 -0.001 0.000 0.253 2 N C -0.248 175.094 175.510 -0.279 0.000 1.506 2 N CA -0.685 52.147 53.050 -0.364 0.000 0.876 2 N CB 0.213 38.659 38.487 -0.069 0.000 1.452 2 N HN 0.585 nan 8.380 nan 0.000 0.542 3 I N -0.359 120.175 120.570 -0.061 0.000 2.361 3 I HA 0.077 4.246 4.170 -0.001 0.000 0.251 3 I C 1.007 176.981 176.117 -0.238 0.000 1.133 3 I CA 1.267 62.480 61.300 -0.145 0.000 1.413 3 I CB -0.542 37.339 38.000 -0.199 0.000 1.073 3 I HN 0.590 nan 8.210 nan 0.000 0.424 4 F N 0.980 120.865 119.950 -0.109 0.000 2.113 4 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 4 F C 2.502 178.354 175.800 0.087 0.000 1.103 4 F CA 1.781 59.778 58.000 -0.004 0.000 1.248 4 F CB -0.697 38.292 39.000 -0.018 0.000 0.999 4 F HN 0.098 nan 8.300 nan 0.000 0.475 5 E N -0.190 120.072 120.200 0.103 0.000 2.150 5 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 5 E C 2.205 178.739 176.600 -0.111 0.000 0.985 5 E CA 1.118 57.504 56.400 -0.024 0.000 0.814 5 E CB -0.269 29.349 29.700 -0.136 0.000 0.752 5 E HN 0.426 nan 8.360 nan 0.000 0.466 6 M N 0.678 120.123 119.600 -0.258 0.000 2.086 6 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 6 M C 2.056 178.261 176.300 -0.158 0.000 1.067 6 M CA 1.511 56.572 55.300 -0.398 0.000 1.116 6 M CB 0.041 32.311 32.600 -0.549 0.000 1.348 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.302 120.860 121.223 -0.101 0.000 2.156 7 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 7 L C 2.605 179.414 176.870 -0.102 0.000 1.095 7 L CA 0.680 55.455 54.840 -0.108 0.000 0.770 7 L CB -0.542 41.383 42.059 -0.223 0.000 0.914 7 L HN 0.305 nan 8.230 nan 0.000 0.439 8 R N 0.992 121.456 120.500 -0.061 0.000 2.091 8 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 8 R C 1.964 178.217 176.300 -0.077 0.000 1.136 8 R CA 1.773 57.772 56.100 -0.168 0.000 0.959 8 R CB -0.620 29.635 30.300 -0.075 0.000 0.856 8 R HN 0.284 nan 8.270 nan 0.000 0.437 9 I N 0.351 120.921 120.570 0.000 0.000 2.252 9 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 9 I C 1.414 177.574 176.117 0.071 0.000 1.102 9 I CA 1.536 62.870 61.300 0.057 0.000 1.385 9 I CB -0.283 37.816 38.000 0.164 0.000 1.064 9 I HN 0.172 nan 8.210 nan 0.000 0.414 10 D N 0.388 120.853 120.400 0.109 0.000 2.183 10 D HA -0.122 4.518 4.640 -0.001 0.000 0.203 10 D C 1.990 178.333 176.300 0.072 0.000 0.969 10 D CA 1.025 55.095 54.000 0.117 0.000 0.842 10 D CB -0.039 40.865 40.800 0.172 0.000 0.957 10 D HN 0.332 nan 8.370 nan 0.000 0.484 11 E N -0.035 120.177 120.200 0.020 0.000 2.431 11 E HA 0.235 4.584 4.350 -0.001 0.000 0.200 11 E C 1.299 177.910 176.600 0.018 0.000 0.995 11 E CA 0.350 56.784 56.400 0.055 0.000 0.915 11 E CB 0.890 30.618 29.700 0.047 0.000 0.930 11 E HN 0.180 nan 8.360 nan 0.000 0.496 12 G N 1.614 110.387 108.800 -0.045 0.000 2.782 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G C -0.960 173.883 174.900 -0.095 0.000 1.372 12 G CA -0.149 44.907 45.100 -0.073 0.000 0.862 12 G HN 0.178 nan 8.290 nan 0.000 0.547 13 L N -0.179 120.985 121.223 -0.097 0.000 2.476 13 L HA 0.886 5.225 4.340 -0.001 0.000 0.269 13 L C -0.173 176.652 176.870 -0.075 0.000 0.965 13 L CA -0.612 54.185 54.840 -0.072 0.000 0.845 13 L CB 1.709 43.726 42.059 -0.070 0.000 1.259 13 L HN 0.840 nan 8.230 nan 0.000 0.403 14 R N 5.168 125.653 120.500 -0.026 0.000 2.621 14 R HA 0.513 4.853 4.340 -0.001 0.000 0.284 14 R C -0.177 176.172 176.300 0.082 0.000 0.998 14 R CA -0.711 55.368 56.100 -0.034 0.000 0.895 14 R CB 1.990 32.151 30.300 -0.231 0.000 1.195 14 R HN 0.704 nan 8.270 nan 0.000 0.450 15 L N 1.632 122.890 121.223 0.058 0.000 2.640 15 L HA 0.242 4.582 4.340 -0.001 0.000 0.230 15 L C -0.126 176.796 176.870 0.086 0.000 1.123 15 L CA 0.533 55.414 54.840 0.069 0.000 0.900 15 L CB 0.051 42.132 42.059 0.037 0.000 1.146 15 L HN 0.369 nan 8.230 nan 0.000 0.484 16 K N 0.216 120.684 120.400 0.114 0.000 2.267 16 K HA 0.502 4.821 4.320 -0.001 0.000 0.246 16 K C -0.412 176.309 176.600 0.202 0.000 0.954 16 K CA -0.824 55.534 56.287 0.119 0.000 0.824 16 K CB 2.500 35.052 32.500 0.087 0.000 1.167 16 K HN -0.127 nan 8.250 nan 0.000 0.431 17 I N 3.257 123.914 120.570 0.145 0.000 2.752 17 I HA -0.091 4.078 4.170 -0.001 0.000 0.289 17 I C -0.249 176.025 176.117 0.262 0.000 1.197 17 I CA 0.493 61.882 61.300 0.149 0.000 1.432 17 I CB -0.312 37.707 38.000 0.033 0.000 1.359 17 I HN 0.575 nan 8.210 nan 0.000 0.571 18 Y N 4.247 124.645 120.300 0.163 0.000 2.669 18 Y HA 0.660 5.210 4.550 -0.001 0.000 0.335 18 Y C -1.080 174.929 175.900 0.182 0.000 1.116 18 Y CA -1.582 56.611 58.100 0.156 0.000 1.081 18 Y CB 0.946 39.463 38.460 0.095 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 2.189 122.709 120.400 0.200 0.000 2.183 19 K HA 0.206 4.526 4.320 -0.001 0.000 0.274 19 K C -0.903 175.764 176.600 0.113 0.000 1.009 19 K CA -0.837 55.452 56.287 0.004 0.000 0.888 19 K CB 1.039 33.501 32.500 -0.063 0.000 1.078 19 K HN 0.809 nan 8.250 nan 0.000 0.459 20 D N 0.635 121.027 120.400 -0.013 0.000 2.398 20 D HA -0.074 4.566 4.640 -0.001 0.000 0.264 20 D C 1.153 177.482 176.300 0.048 0.000 1.263 20 D CA -0.223 53.838 54.000 0.101 0.000 1.037 20 D CB 0.012 40.851 40.800 0.064 0.000 1.101 20 D HN 0.555 nan 8.370 nan 0.000 0.551 21 T N -3.194 111.400 114.554 0.065 0.000 2.929 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.271 21 T C 1.010 175.671 174.700 -0.064 0.000 1.085 21 T CA 0.861 62.972 62.100 0.019 0.000 1.125 21 T CB -0.244 68.653 68.868 0.049 0.000 0.874 21 T HN 0.411 nan 8.240 nan 0.000 0.494 22 E N 0.856 120.973 120.200 -0.138 0.000 2.474 22 E HA 0.265 4.614 4.350 -0.001 0.000 0.195 22 E C 1.504 177.736 176.600 -0.614 0.000 1.039 22 E CA 0.473 56.669 56.400 -0.339 0.000 0.881 22 E CB 0.222 29.697 29.700 -0.376 0.000 0.970 22 E HN 0.737 nan 8.360 nan 0.000 0.486 23 G N 1.171 109.728 108.800 -0.405 0.000 2.141 23 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 23 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 23 G C -0.129 174.524 174.900 -0.412 0.000 0.982 23 G CA -0.096 44.773 45.100 -0.385 0.000 0.662 23 G HN 0.310 nan 8.290 nan 0.000 0.527 24 Y N -0.521 119.667 120.300 -0.187 0.000 2.342 24 Y HA 0.557 5.106 4.550 -0.001 0.000 0.334 24 Y C 0.921 176.675 175.900 -0.244 0.000 1.067 24 Y CA -1.479 56.480 58.100 -0.234 0.000 1.128 24 Y CB 0.950 39.334 38.460 -0.127 0.000 1.200 24 Y HN 0.166 nan 8.280 nan 0.000 0.464 25 Y N 2.080 122.427 120.300 0.079 0.000 2.632 25 Y HA 0.091 4.641 4.550 -0.001 0.000 0.329 25 Y C 0.537 176.352 175.900 -0.141 0.000 1.174 25 Y CA 0.427 58.498 58.100 -0.049 0.000 1.469 25 Y CB 0.422 38.872 38.460 -0.016 0.000 1.242 25 Y HN 0.529 nan 8.280 nan 0.000 0.540 26 T N 4.747 119.207 114.554 -0.157 0.000 2.864 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.299 26 T C -1.231 173.287 174.700 -0.303 0.000 1.166 26 T CA -0.714 61.191 62.100 -0.326 0.000 1.007 26 T CB 2.073 70.574 68.868 -0.612 0.000 1.219 26 T HN 0.541 nan 8.240 nan 0.000 0.506 27 I N -0.490 120.070 120.570 -0.017 0.000 3.181 27 I HA 0.596 4.766 4.170 -0.001 0.000 0.311 27 I C 0.531 176.827 176.117 0.298 0.000 1.287 27 I CA 0.301 61.717 61.300 0.195 0.000 0.958 27 I CB 1.688 39.784 38.000 0.160 0.000 1.294 27 I HN 0.911 nan 8.210 nan 0.000 0.467 28 G N 3.923 112.895 108.800 0.285 0.000 2.531 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.274 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.274 28 G C -0.185 174.819 174.900 0.174 0.000 1.159 28 G CA 0.231 45.444 45.100 0.188 0.000 0.969 28 G HN 0.730 nan 8.290 nan 0.000 0.554 29 I N 2.687 123.320 120.570 0.105 0.000 2.325 29 I HA 0.473 4.643 4.170 -0.001 0.000 0.285 29 I C 1.406 177.654 176.117 0.219 0.000 1.128 29 I CA 0.725 61.994 61.300 -0.051 0.000 1.261 29 I CB 0.178 37.803 38.000 -0.625 0.000 1.529 29 I HN 1.841 nan 8.210 nan 0.000 0.557 30 G N 2.773 111.771 108.800 0.330 0.000 2.221 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.265 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.265 30 G C 0.162 175.260 174.900 0.330 0.000 1.041 30 G CA 0.005 45.352 45.100 0.411 0.000 0.807 30 G HN 0.757 nan 8.290 nan 0.000 0.502 31 H N -0.310 118.872 119.070 0.187 0.000 3.004 31 H HA 0.490 5.045 4.556 -0.001 0.000 0.267 31 H C 0.719 176.048 175.328 0.002 0.000 1.165 31 H CA -0.747 55.347 56.048 0.077 0.000 1.450 31 H CB 0.343 30.166 29.762 0.102 0.000 1.488 31 H HN 0.363 nan 8.280 nan 0.000 0.478 32 L N 5.779 126.749 121.223 -0.422 0.000 2.462 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.057 176.589 176.870 -0.373 0.000 1.166 32 L CA 0.498 55.152 54.840 -0.310 0.000 0.880 32 L CB 0.220 42.132 42.059 -0.246 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.166 124.310 121.223 -0.133 0.000 2.221 33 L HA 0.229 4.568 4.340 -0.001 0.000 0.202 33 L C 0.851 177.691 176.870 -0.049 0.000 1.074 33 L CA 0.858 55.674 54.840 -0.039 0.000 0.795 33 L CB -0.035 42.058 42.059 0.057 0.000 0.960 33 L HN 0.824 nan 8.230 nan 0.000 0.458 34 T N -2.123 112.405 114.554 -0.042 0.000 2.770 34 T HA 0.174 4.524 4.350 -0.001 0.000 0.323 34 T C -0.620 173.985 174.700 -0.159 0.000 1.683 34 T CA -0.660 61.395 62.100 -0.076 0.000 1.024 34 T CB 1.381 70.248 68.868 -0.003 0.000 1.557 34 T HN -0.030 nan 8.240 nan 0.000 0.494 35 K N 1.026 121.247 120.400 -0.300 0.000 2.374 35 K HA 0.227 4.547 4.320 -0.001 0.000 0.196 35 K C 0.792 177.287 176.600 -0.175 0.000 1.023 35 K CA -0.129 55.802 56.287 -0.594 0.000 1.103 35 K CB 0.462 32.444 32.500 -0.864 0.000 0.848 35 K HN 0.468 nan 8.250 nan 0.000 0.528 36 S N 2.064 117.743 115.700 -0.035 0.000 2.576 36 S HA 0.126 4.596 4.470 -0.001 0.000 0.276 36 S C -1.674 173.017 174.600 0.152 0.000 1.339 36 S CA -1.327 56.905 58.200 0.053 0.000 1.039 36 S CB 0.737 63.969 63.200 0.053 0.000 0.902 36 S HN 0.005 nan 8.310 nan 0.000 0.516 37 P HA 0.092 nan 4.420 nan 0.000 0.245 37 P C 0.008 177.491 177.300 0.306 0.000 1.212 37 P CA 0.081 63.282 63.100 0.169 0.000 0.774 37 P CB -0.125 31.631 31.700 0.094 0.000 0.999 38 S N 0.629 116.476 115.700 0.246 0.000 2.430 38 S HA 0.177 4.647 4.470 -0.001 0.000 0.289 38 S C 1.072 175.711 174.600 0.066 0.000 1.143 38 S CA -0.720 57.575 58.200 0.159 0.000 1.067 38 S CB 0.103 63.344 63.200 0.068 0.000 0.964 38 S HN -0.124 nan 8.310 nan 0.000 0.485 39 L N 5.917 127.091 121.223 -0.083 0.000 2.127 39 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 39 L C 1.859 178.566 176.870 -0.271 0.000 1.089 39 L CA 1.864 56.405 54.840 -0.497 0.000 0.757 39 L CB -0.826 41.021 42.059 -0.354 0.000 0.899 39 L HN 0.673 nan 8.230 nan 0.000 0.434 40 N N -0.120 118.509 118.700 -0.117 0.000 2.188 40 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 40 N C 1.836 177.308 175.510 -0.063 0.000 1.018 40 N CA 1.389 54.393 53.050 -0.077 0.000 0.858 40 N CB -0.317 38.148 38.487 -0.037 0.000 0.989 40 N HN 0.509 nan 8.380 nan 0.000 0.426 41 A N 0.944 123.739 122.820 -0.042 0.000 1.933 41 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 41 A C 2.342 179.906 177.584 -0.033 0.000 1.175 41 A CA 1.853 53.879 52.037 -0.019 0.000 0.628 41 A CB -0.718 18.290 19.000 0.013 0.000 0.814 41 A HN 0.307 nan 8.150 nan 0.000 0.444 42 A N -0.191 122.581 122.820 -0.080 0.000 1.930 42 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 42 A C 2.096 179.634 177.584 -0.077 0.000 1.175 42 A CA 1.723 53.710 52.037 -0.084 0.000 0.627 42 A CB -0.393 18.471 19.000 -0.227 0.000 0.815 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.453 119.882 120.400 -0.109 0.000 2.097 43 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 43 K C 2.401 178.981 176.600 -0.034 0.000 1.049 43 K CA 1.308 57.553 56.287 -0.069 0.000 0.933 43 K CB -0.202 32.252 32.500 -0.076 0.000 0.717 43 K HN 0.435 nan 8.250 nan 0.000 0.442 44 S N 0.961 116.642 115.700 -0.031 0.000 2.368 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 44 S C 1.786 176.384 174.600 -0.003 0.000 1.029 44 S CA 1.126 59.317 58.200 -0.015 0.000 0.988 44 S CB -0.058 63.134 63.200 -0.013 0.000 0.838 44 S HN 0.200 nan 8.310 nan 0.000 0.462 45 E N 0.829 121.031 120.200 0.003 0.000 2.085 45 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 45 E C 2.075 178.698 176.600 0.039 0.000 0.994 45 E CA 0.903 57.317 56.400 0.023 0.000 0.801 45 E CB -0.571 29.147 29.700 0.031 0.000 0.743 45 E HN 0.450 nan 8.360 nan 0.000 0.453 46 L N 1.964 123.206 121.223 0.031 0.000 2.017 46 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 46 L C 1.502 178.377 176.870 0.009 0.000 1.073 46 L CA 1.916 56.775 54.840 0.031 0.000 0.745 46 L CB -0.544 41.527 42.059 0.021 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.362 120.040 120.400 0.002 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.001 0.000 0.199 47 D C 2.118 178.418 176.300 0.000 0.000 0.984 47 D CA 1.361 55.360 54.000 -0.002 0.000 0.834 47 D CB -0.093 40.704 40.800 -0.004 0.000 0.955 47 D HN 0.427 nan 8.370 nan 0.000 0.465 48 K N 0.641 121.044 120.400 0.005 0.000 2.057 48 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 48 K C 1.968 178.572 176.600 0.006 0.000 1.050 48 K CA 1.212 57.502 56.287 0.007 0.000 0.935 48 K CB -0.005 32.501 32.500 0.011 0.000 0.715 48 K HN 0.027 nan 8.250 nan 0.000 0.439 49 A N 1.035 123.861 122.820 0.009 0.000 1.930 49 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 49 A C 1.929 179.494 177.584 -0.032 0.000 1.175 49 A CA 1.088 53.120 52.037 -0.008 0.000 0.627 49 A CB -0.259 18.727 19.000 -0.024 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.838 118.717 120.570 -0.025 0.000 3.035 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.271 50 I C 1.778 177.888 176.117 -0.012 0.000 1.190 50 I CA 1.385 62.671 61.300 -0.023 0.000 1.472 50 I CB -1.136 36.852 38.000 -0.019 0.000 1.116 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N 2.780 111.575 108.800 -0.007 0.000 2.131 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.223 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.223 51 G C 0.347 175.245 174.900 -0.003 0.000 0.990 51 G CA 0.396 45.493 45.100 -0.004 0.000 0.671 51 G HN 0.584 nan 8.290 nan 0.000 0.521 52 R N -1.780 118.718 120.500 -0.004 0.000 2.766 52 R HA 0.604 4.943 4.340 -0.001 0.000 0.270 52 R C -0.963 175.335 176.300 -0.003 0.000 1.035 52 R CA -0.732 55.366 56.100 -0.003 0.000 0.911 52 R CB 0.239 30.537 30.300 -0.002 0.000 1.243 52 R HN 0.192 nan 8.270 nan 0.000 0.460 53 N N 0.414 119.112 118.700 -0.003 0.000 2.415 53 N HA 0.068 4.807 4.740 -0.001 0.000 0.246 53 N C 0.235 175.743 175.510 -0.003 0.000 1.078 53 N CA -0.039 53.008 53.050 -0.004 0.000 0.942 53 N CB 1.504 39.989 38.487 -0.004 0.000 1.140 53 N HN 0.706 nan 8.380 nan 0.000 0.501 54 T N 0.453 115.004 114.554 -0.004 0.000 3.044 54 T HA 0.058 4.408 4.350 -0.001 0.000 0.250 54 T C 0.780 175.479 174.700 -0.002 0.000 1.081 54 T CA -0.104 61.995 62.100 -0.001 0.000 1.040 54 T CB -0.291 68.578 68.868 0.002 0.000 0.962 54 T HN 0.531 nan 8.240 nan 0.000 0.506 55 N N 1.486 120.182 118.700 -0.007 0.000 2.710 55 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 55 N C 0.997 176.502 175.510 -0.010 0.000 1.059 55 N CA 1.398 54.442 53.050 -0.010 0.000 0.720 55 N CB -1.642 36.842 38.487 -0.006 0.000 0.983 55 N HN 1.160 nan 8.380 nan 0.000 0.544 56 G N -3.118 105.677 108.800 -0.009 0.000 2.157 56 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.248 56 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.248 56 G C -0.177 174.734 174.900 0.019 0.000 0.979 56 G CA 0.311 45.408 45.100 -0.005 0.000 0.650 56 G HN 0.777 nan 8.290 nan 0.000 0.529 57 V N 1.928 121.853 119.914 0.018 0.000 2.638 57 V HA 0.790 4.909 4.120 -0.001 0.000 0.306 57 V C 0.439 176.547 176.094 0.023 0.000 1.052 57 V CA -0.375 61.941 62.300 0.026 0.000 0.885 57 V CB 1.826 33.660 31.823 0.020 0.000 0.999 57 V HN 0.739 nan 8.190 nan 0.000 0.424 58 I N 1.095 121.683 120.570 0.030 0.000 3.239 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.314 58 I C 0.199 176.330 176.117 0.024 0.000 1.126 58 I CA -0.687 60.627 61.300 0.024 0.000 0.973 58 I CB 2.554 40.569 38.000 0.025 0.000 1.252 58 I HN 0.629 nan 8.210 nan 0.000 0.463 59 T N -1.405 113.160 114.554 0.019 0.000 2.881 59 T HA 0.295 4.644 4.350 -0.001 0.000 0.278 59 T C 0.755 175.467 174.700 0.021 0.000 0.982 59 T CA -0.529 61.581 62.100 0.017 0.000 0.989 59 T CB 1.840 70.715 68.868 0.012 0.000 1.058 59 T HN 0.916 nan 8.240 nan 0.000 0.529 60 K N 0.179 120.589 120.400 0.017 0.000 2.097 60 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 60 K C 1.304 177.920 176.600 0.028 0.000 1.049 60 K CA 1.777 58.076 56.287 0.020 0.000 0.933 60 K CB -0.355 32.152 32.500 0.011 0.000 0.717 60 K HN 0.593 nan 8.250 nan 0.000 0.442 61 D N 0.962 121.375 120.400 0.022 0.000 2.117 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 61 D C 1.719 178.039 176.300 0.032 0.000 0.987 61 D CA 1.245 55.260 54.000 0.025 0.000 0.829 61 D CB -0.082 40.726 40.800 0.014 0.000 0.961 61 D HN 0.379 nan 8.370 nan 0.000 0.460 62 E N 0.427 120.642 120.200 0.025 0.000 2.085 62 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 62 E C 2.104 178.724 176.600 0.034 0.000 0.994 62 E CA 1.035 57.447 56.400 0.021 0.000 0.801 62 E CB -0.087 29.619 29.700 0.011 0.000 0.743 62 E HN 0.209 nan 8.360 nan 0.000 0.453 63 A N 1.472 124.320 122.820 0.047 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.927 179.590 177.584 0.133 0.000 1.181 63 A CA 1.663 53.743 52.037 0.073 0.000 0.627 63 A CB -0.461 18.576 19.000 0.061 0.000 0.818 63 A HN 0.184 nan 8.150 nan 0.000 0.445 64 E N -0.725 119.552 120.200 0.129 0.000 2.150 64 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 64 E C 2.055 178.784 176.600 0.216 0.000 0.985 64 E CA 1.203 57.732 56.400 0.214 0.000 0.814 64 E CB -0.084 29.700 29.700 0.140 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 1.049 121.521 120.400 0.121 0.000 2.025 65 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 65 K C 2.060 178.723 176.600 0.105 0.000 1.049 65 K CA 0.879 57.219 56.287 0.089 0.000 0.933 65 K CB 0.000 32.525 32.500 0.041 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.169 121.441 121.223 0.082 0.000 2.083 66 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 66 L C 2.370 179.387 176.870 0.244 0.000 1.083 66 L CA 1.204 56.069 54.840 0.041 0.000 0.752 66 L CB -0.448 41.499 42.059 -0.187 0.000 0.899 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 F N 0.977 121.022 119.950 0.158 0.000 2.134 67 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 67 F C 2.575 178.555 175.800 0.300 0.000 1.097 67 F CA 1.363 59.525 58.000 0.270 0.000 1.264 67 F CB -0.061 39.089 39.000 0.249 0.000 1.001 67 F HN 0.139 nan 8.300 nan 0.000 0.479 68 N N 0.776 119.615 118.700 0.231 0.000 2.166 68 N HA -0.218 4.522 4.740 -0.001 0.000 0.186 68 N C 1.704 177.281 175.510 0.111 0.000 1.019 68 N CA 1.733 54.888 53.050 0.175 0.000 0.856 68 N CB -0.336 38.234 38.487 0.139 0.000 0.993 68 N HN 0.505 nan 8.380 nan 0.000 0.426 69 Q N -0.238 119.628 119.800 0.111 0.000 2.084 69 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.147 177.198 176.000 0.084 0.000 0.978 69 Q CA 1.354 57.206 55.803 0.082 0.000 0.844 69 Q CB -0.035 28.745 28.738 0.071 0.000 0.898 69 Q HN 0.407 nan 8.270 nan 0.000 0.426 70 D N -0.133 120.355 120.400 0.146 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.996 178.376 176.300 0.134 0.000 0.978 70 D CA 0.791 54.874 54.000 0.139 0.000 0.833 70 D CB -0.071 40.873 40.800 0.239 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.289 121.241 119.914 0.063 0.000 2.295 71 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 71 V C 2.219 178.265 176.094 -0.080 0.000 1.049 71 V CA 1.803 64.028 62.300 -0.126 0.000 1.024 71 V CB -0.457 30.957 31.823 -0.682 0.000 0.648 71 V HN 0.097 nan 8.190 nan 0.000 0.447 72 D N 0.512 120.892 120.400 -0.032 0.000 2.104 72 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 72 D C 2.146 178.436 176.300 -0.017 0.000 0.994 72 D CA 1.876 55.872 54.000 -0.005 0.000 0.830 72 D CB -0.198 40.620 40.800 0.029 0.000 0.959 72 D HN 0.362 nan 8.370 nan 0.000 0.452 73 A N 0.546 123.362 122.820 -0.006 0.000 1.933 73 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 73 A C 2.402 179.962 177.584 -0.039 0.000 1.175 73 A CA 2.475 54.500 52.037 -0.021 0.000 0.628 73 A CB -0.958 18.033 19.000 -0.015 0.000 0.814 73 A HN 0.332 nan 8.150 nan 0.000 0.444 74 A N -0.481 122.322 122.820 -0.027 0.000 1.877 74 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 74 A C 2.249 179.784 177.584 -0.081 0.000 1.186 74 A CA 1.909 53.927 52.037 -0.031 0.000 0.620 74 A CB -1.038 17.991 19.000 0.048 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N -0.288 119.570 119.914 -0.093 0.000 2.261 75 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 75 V C 2.630 178.613 176.094 -0.184 0.000 1.047 75 V CA 2.391 64.587 62.300 -0.173 0.000 1.015 75 V CB -0.824 30.934 31.823 -0.108 0.000 0.642 75 V HN 0.508 nan 8.190 nan 0.000 0.446 76 R N 0.347 120.784 120.500 -0.105 0.000 2.152 76 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 76 R C 2.334 178.577 176.300 -0.096 0.000 1.117 76 R CA 1.265 57.312 56.100 -0.089 0.000 0.981 76 R CB -0.857 29.414 30.300 -0.049 0.000 0.870 76 R HN 0.607 nan 8.270 nan 0.000 0.451 77 G N 0.471 109.214 108.800 -0.095 0.000 2.404 77 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 77 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 77 G C 1.393 176.232 174.900 -0.103 0.000 1.174 77 G CA 0.654 45.704 45.100 -0.083 0.000 0.780 77 G HN 0.205 nan 8.290 nan 0.000 0.537 78 I N 0.546 121.021 120.570 -0.157 0.000 2.151 78 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 78 I C 2.616 178.619 176.117 -0.190 0.000 1.080 78 I CA 0.985 62.161 61.300 -0.206 0.000 1.339 78 I CB -0.186 37.588 38.000 -0.378 0.000 1.039 78 I HN 0.117 nan 8.210 nan 0.000 0.409 79 L N -0.135 120.960 121.223 -0.214 0.000 2.362 79 L HA -0.107 4.232 4.340 -0.001 0.000 0.219 79 L C 2.212 179.043 176.870 -0.066 0.000 1.134 79 L CA 0.918 55.679 54.840 -0.132 0.000 0.807 79 L CB -0.445 41.544 42.059 -0.117 0.000 0.927 79 L HN 0.173 nan 8.230 nan 0.000 0.447 80 R N -0.494 119.968 120.500 -0.063 0.000 2.334 80 R HA 0.083 4.422 4.340 -0.001 0.000 0.216 80 R C 0.489 176.771 176.300 -0.030 0.000 0.905 80 R CA -0.130 55.947 56.100 -0.038 0.000 1.064 80 R CB 0.027 30.305 30.300 -0.036 0.000 1.046 80 R HN 0.188 nan 8.270 nan 0.000 0.508 81 N N 0.605 119.284 118.700 -0.036 0.000 2.437 81 N HA 0.125 4.864 4.740 -0.001 0.000 0.259 81 N C 0.340 175.844 175.510 -0.009 0.000 0.983 81 N CA 0.024 53.060 53.050 -0.023 0.000 0.937 81 N CB 1.783 40.253 38.487 -0.028 0.000 1.122 81 N HN 0.014 nan 8.380 nan 0.000 0.499 82 A N 4.366 127.184 122.820 -0.003 0.000 2.070 82 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 82 A C 1.780 179.370 177.584 0.010 0.000 1.159 82 A CA 1.244 53.283 52.037 0.004 0.000 0.656 82 A CB -0.017 18.984 19.000 0.003 0.000 0.800 82 A HN 0.764 nan 8.150 nan 0.000 0.453 83 K N -0.841 119.565 120.400 0.010 0.000 2.284 83 K HA 0.242 4.562 4.320 -0.001 0.000 0.198 83 K C 1.464 178.079 176.600 0.026 0.000 1.048 83 K CA 0.520 56.817 56.287 0.017 0.000 0.987 83 K CB -0.017 32.493 32.500 0.017 0.000 0.800 83 K HN 0.449 nan 8.250 nan 0.000 0.486 84 L N 0.682 121.918 121.223 0.021 0.000 2.253 84 L HA 0.043 4.382 4.340 -0.001 0.000 0.205 84 L C 2.482 179.392 176.870 0.067 0.000 1.078 84 L CA 0.512 55.373 54.840 0.036 0.000 0.805 84 L CB -0.235 41.828 42.059 0.006 0.000 0.963 84 L HN 0.062 nan 8.230 nan 0.000 0.459 85 K N 0.948 121.373 120.400 0.042 0.000 2.032 85 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 85 K C -0.563 176.110 176.600 0.120 0.000 1.048 85 K CA 1.600 57.931 56.287 0.074 0.000 0.927 85 K CB -0.696 31.825 32.500 0.035 0.000 0.712 85 K HN 0.156 nan 8.250 nan 0.000 0.441 86 P HA -0.113 nan 4.420 nan 0.000 0.217 86 P C 1.447 178.799 177.300 0.087 0.000 1.150 86 P CA 0.949 64.093 63.100 0.073 0.000 0.832 86 P CB 0.030 31.756 31.700 0.044 0.000 0.787 87 V N -1.177 118.794 119.914 0.094 0.000 2.307 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 87 V C 2.395 178.577 176.094 0.146 0.000 1.045 87 V CA 1.668 64.028 62.300 0.100 0.000 1.024 87 V CB -1.511 30.362 31.823 0.083 0.000 0.651 87 V HN 0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.515 121.847 120.300 0.054 0.000 2.081 88 Y HA -0.310 4.239 4.550 -0.001 0.000 0.280 88 Y C 2.437 178.371 175.900 0.057 0.000 1.163 88 Y CA 2.246 60.383 58.100 0.061 0.000 1.135 88 Y CB -0.249 38.236 38.460 0.042 0.000 0.970 88 Y HN 0.288 nan 8.280 nan 0.000 0.498 89 D N -0.804 119.701 120.400 0.174 0.000 2.263 89 D HA -0.149 4.490 4.640 -0.001 0.000 0.208 89 D C 2.332 178.638 176.300 0.010 0.000 0.971 89 D CA 1.456 55.501 54.000 0.074 0.000 0.867 89 D CB -0.366 40.500 40.800 0.110 0.000 0.929 89 D HN 0.497 nan 8.370 nan 0.000 0.492 90 S N -0.635 115.084 115.700 0.031 0.000 2.489 90 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 90 S C 1.022 175.652 174.600 0.051 0.000 0.995 90 S CA -0.101 58.123 58.200 0.040 0.000 0.934 90 S CB -0.076 63.154 63.200 0.049 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.964 124.190 121.223 0.006 0.000 2.421 91 L HA 0.368 4.708 4.340 -0.001 0.000 0.263 91 L C 0.487 177.315 176.870 -0.069 0.000 1.122 91 L CA -0.963 53.886 54.840 0.015 0.000 0.804 91 L CB 0.541 42.592 42.059 -0.013 0.000 1.150 91 L HN 0.380 nan 8.230 nan 0.000 0.457 92 D N 1.158 121.521 120.400 -0.061 0.000 2.371 92 D HA 0.041 4.680 4.640 -0.001 0.000 0.242 92 D C 0.753 176.957 176.300 -0.161 0.000 1.218 92 D CA -0.141 53.796 54.000 -0.104 0.000 0.945 92 D CB 1.414 42.145 40.800 -0.115 0.000 1.137 92 D HN 0.585 nan 8.370 nan 0.000 0.464 93 A N 1.024 123.766 122.820 -0.131 0.000 1.972 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 93 A C 2.281 179.775 177.584 -0.152 0.000 1.169 93 A CA 1.206 53.177 52.037 -0.111 0.000 0.635 93 A CB -0.670 18.314 19.000 -0.026 0.000 0.810 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N -0.284 119.470 119.914 -0.267 0.000 2.323 94 V HA -0.192 3.927 4.120 -0.001 0.000 0.244 94 V C 2.550 178.310 176.094 -0.557 0.000 1.041 94 V CA 2.016 63.980 62.300 -0.560 0.000 1.025 94 V CB -0.721 30.631 31.823 -0.785 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.275 119.977 120.500 -0.413 0.000 2.148 95 R HA -0.031 4.308 4.340 -0.001 0.000 0.223 95 R C 2.493 178.673 176.300 -0.202 0.000 1.088 95 R CA 0.819 56.718 56.100 -0.335 0.000 0.985 95 R CB -0.281 29.916 30.300 -0.172 0.000 0.880 95 R HN 0.468 nan 8.270 nan 0.000 0.451 96 R N 0.566 120.951 120.500 -0.192 0.000 2.091 96 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 96 R C 2.328 178.612 176.300 -0.026 0.000 1.136 96 R CA 1.637 57.639 56.100 -0.164 0.000 0.959 96 R CB -0.406 29.662 30.300 -0.388 0.000 0.856 96 R HN 0.200 nan 8.270 nan 0.000 0.437 97 A N 1.147 123.912 122.820 -0.093 0.000 1.902 97 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 97 A C 2.383 179.889 177.584 -0.129 0.000 1.181 97 A CA 1.620 53.638 52.037 -0.031 0.000 0.623 97 A CB -0.651 18.426 19.000 0.128 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.443 98 A N -0.555 122.050 122.820 -0.359 0.000 1.908 98 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 98 A C 2.143 179.538 177.584 -0.316 0.000 1.181 98 A CA 1.845 53.533 52.037 -0.582 0.000 0.627 98 A CB -0.574 17.539 19.000 -1.479 0.000 0.818 98 A HN 0.668 nan 8.150 nan 0.000 0.445 99 L N -0.218 120.973 121.223 -0.053 0.000 2.109 99 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 99 L C 2.202 179.141 176.870 0.115 0.000 1.086 99 L CA 1.497 56.484 54.840 0.245 0.000 0.760 99 L CB -0.370 41.920 42.059 0.386 0.000 0.910 99 L HN 0.434 nan 8.230 nan 0.000 0.437 100 I N -0.193 120.437 120.570 0.100 0.000 2.208 100 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 100 I C 2.375 178.525 176.117 0.055 0.000 1.097 100 I CA 1.431 62.769 61.300 0.063 0.000 1.363 100 I CB -0.676 37.350 38.000 0.042 0.000 1.051 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.410 120.120 118.700 0.016 0.000 2.069 101 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 101 N C 1.957 177.518 175.510 0.086 0.000 1.031 101 N CA 1.770 54.843 53.050 0.039 0.000 0.852 101 N CB -0.107 38.392 38.487 0.020 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N -0.050 119.548 119.600 -0.003 0.000 2.108 102 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 102 M C 2.190 178.428 176.300 -0.103 0.000 1.066 102 M CA 1.117 56.318 55.300 -0.166 0.000 1.107 102 M CB -0.171 32.208 32.600 -0.369 0.000 1.356 102 M HN -0.045 nan 8.290 nan 0.000 0.406 103 V N -0.260 119.638 119.914 -0.026 0.000 2.427 103 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 103 V C 2.088 178.212 176.094 0.050 0.000 1.051 103 V CA 1.631 63.924 62.300 -0.012 0.000 1.048 103 V CB -0.768 31.049 31.823 -0.010 0.000 0.666 103 V HN 0.360 nan 8.190 nan 0.000 0.456 104 F N 0.800 120.731 119.950 -0.032 0.000 2.134 104 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 104 F C 2.536 178.352 175.800 0.026 0.000 1.097 104 F CA 2.380 60.384 58.000 0.006 0.000 1.264 104 F CB -0.200 38.821 39.000 0.034 0.000 1.001 104 F HN 0.142 nan 8.300 nan 0.000 0.479 105 Q N 0.046 120.025 119.800 0.298 0.000 2.049 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.198 105 Q C 1.877 177.934 176.000 0.095 0.000 0.971 105 Q CA 1.957 57.901 55.803 0.236 0.000 0.833 105 Q CB -0.066 28.822 28.738 0.250 0.000 0.896 105 Q HN 0.620 nan 8.270 nan 0.000 0.434 106 M N -2.548 117.061 119.600 0.015 0.000 2.306 106 M HA 0.440 4.919 4.480 -0.001 0.000 0.292 106 M C 0.341 176.633 176.300 -0.014 0.000 1.018 106 M CA 0.328 55.632 55.300 0.006 0.000 1.007 106 M CB 1.510 34.092 32.600 -0.030 0.000 1.510 106 M HN 0.095 nan 8.290 nan 0.000 0.537 107 G N 1.837 110.615 108.800 -0.037 0.000 2.716 107 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.686 107 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.686 107 G C -0.120 174.759 174.900 -0.036 0.000 1.337 107 G CA 0.060 45.133 45.100 -0.045 0.000 0.829 107 G HN 0.563 nan 8.290 nan 0.000 0.599 108 E N -0.343 119.834 120.200 -0.038 0.000 2.097 108 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 108 E C 2.612 179.206 176.600 -0.010 0.000 1.000 108 E CA 2.094 58.476 56.400 -0.030 0.000 0.804 108 E CB -0.095 29.585 29.700 -0.035 0.000 0.740 108 E HN 0.623 nan 8.360 nan 0.000 0.454 109 T N -0.541 114.010 114.554 -0.005 0.000 2.674 109 T HA -0.130 4.220 4.350 -0.001 0.000 0.265 109 T C 1.680 176.404 174.700 0.040 0.000 1.039 109 T CA 1.302 63.409 62.100 0.012 0.000 1.150 109 T CB -0.667 68.204 68.868 0.004 0.000 0.864 109 T HN 0.422 nan 8.240 nan 0.000 0.427 110 G N 0.831 109.659 108.800 0.047 0.000 2.469 110 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 110 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 110 G C 1.672 176.677 174.900 0.174 0.000 1.150 110 G CA 1.132 46.295 45.100 0.106 0.000 0.763 110 G HN 0.461 nan 8.290 nan 0.000 0.561 111 V N 1.335 121.282 119.914 0.056 0.000 2.453 111 V HA -0.012 4.108 4.120 -0.001 0.000 0.247 111 V C 3.276 179.443 176.094 0.121 0.000 1.048 111 V CA 1.622 63.929 62.300 0.012 0.000 1.049 111 V CB -0.735 31.009 31.823 -0.131 0.000 0.672 111 V HN 0.465 nan 8.190 nan 0.000 0.457 112 A N 1.006 123.872 122.820 0.076 0.000 1.986 112 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 112 A C 2.342 179.986 177.584 0.100 0.000 1.171 112 A CA 1.930 54.008 52.037 0.069 0.000 0.640 112 A CB -1.156 17.865 19.000 0.036 0.000 0.811 112 A HN 0.558 nan 8.150 nan 0.000 0.451 113 G N -1.820 107.055 108.800 0.124 0.000 2.535 113 G HA2 0.099 4.058 3.960 -0.001 0.000 0.218 113 G HA3 0.099 4.058 3.960 -0.001 0.000 0.218 113 G C 0.570 175.504 174.900 0.057 0.000 1.122 113 G CA 0.089 45.232 45.100 0.070 0.000 0.769 113 G HN 0.396 nan 8.290 nan 0.000 0.549 117 S N 1.716 117.453 115.700 0.063 0.000 2.383 117 S HA 0.133 4.602 4.470 -0.001 0.000 0.227 117 S C 2.054 176.643 174.600 -0.018 0.000 1.026 117 S CA 0.699 58.931 58.200 0.053 0.000 0.981 117 S CB -0.018 63.276 63.200 0.155 0.000 0.818 117 S HN 0.203 nan 8.310 nan 0.000 0.472 118 L N 1.258 122.485 121.223 0.006 0.000 2.046 118 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 118 L C 2.819 179.671 176.870 -0.031 0.000 1.077 118 L CA 1.228 56.053 54.840 -0.025 0.000 0.747 118 L CB -0.729 41.337 42.059 0.011 0.000 0.896 118 L HN 0.328 nan 8.230 nan 0.000 0.432 119 A N -0.135 122.672 122.820 -0.022 0.000 1.902 119 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 119 A C 2.307 179.851 177.584 -0.067 0.000 1.181 119 A CA 1.789 53.804 52.037 -0.037 0.000 0.623 119 A CB -0.467 18.517 19.000 -0.028 0.000 0.818 119 A HN 0.355 nan 8.150 nan 0.000 0.443 120 M N -0.688 118.870 119.600 -0.069 0.000 2.132 120 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 120 M C 2.093 178.297 176.300 -0.160 0.000 1.065 120 M CA 1.255 56.493 55.300 -0.103 0.000 1.122 120 M CB -0.527 32.032 32.600 -0.068 0.000 1.365 120 M HN 0.359 nan 8.290 nan 0.000 0.411 121 L N -0.210 120.946 121.223 -0.112 0.000 2.046 121 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 121 L C 2.652 179.449 176.870 -0.121 0.000 1.077 121 L CA 1.337 56.132 54.840 -0.074 0.000 0.747 121 L CB -0.701 41.338 42.059 -0.033 0.000 0.896 121 L HN 0.309 nan 8.230 nan 0.000 0.432 122 Q N 0.332 120.083 119.800 -0.082 0.000 2.181 122 Q HA -0.250 4.090 4.340 -0.001 0.000 0.205 122 Q C 2.025 177.943 176.000 -0.137 0.000 0.980 122 Q CA 1.643 57.406 55.803 -0.067 0.000 0.862 122 Q CB -0.052 28.663 28.738 -0.040 0.000 0.905 122 Q HN 0.486 nan 8.270 nan 0.000 0.429 123 Q N -0.249 119.434 119.800 -0.195 0.000 2.444 123 Q HA 0.045 4.384 4.340 -0.001 0.000 0.206 123 Q C -0.361 175.395 176.000 -0.407 0.000 0.948 123 Q CA 0.297 55.960 55.803 -0.233 0.000 0.946 123 Q CB 0.375 29.002 28.738 -0.186 0.000 1.027 123 Q HN 0.263 nan 8.270 nan 0.000 0.513 124 K N 0.396 120.375 120.400 -0.702 0.000 3.129 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.273 124 K C -0.708 175.115 176.600 -1.295 0.000 1.123 124 K CA 0.534 55.930 56.287 -1.485 0.000 0.800 124 K CB -1.230 30.738 32.500 -0.887 0.000 1.238 124 K HN 0.264 nan 8.250 nan 0.000 0.492 125 R N 0.235 120.289 120.500 -0.744 0.000 3.235 125 R HA 0.083 4.422 4.340 -0.001 0.000 0.232 125 R C 0.639 176.803 176.300 -0.228 0.000 1.475 125 R CA -0.245 55.611 56.100 -0.406 0.000 1.405 125 R CB -0.191 29.980 30.300 -0.215 0.000 1.266 125 R HN 0.298 nan 8.270 nan 0.000 0.650 126 W N 0.450 121.752 121.300 0.003 0.000 2.388 126 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 126 W C 1.192 177.724 176.519 0.022 0.000 1.212 126 W CA 0.237 57.592 57.345 0.017 0.000 1.271 126 W CB 0.125 29.603 29.460 0.030 0.000 1.126 126 W HN 0.384 nan 8.180 nan 0.000 0.535 127 D N 0.292 120.825 120.400 0.221 0.000 2.123 127 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 127 D C 1.778 178.130 176.300 0.087 0.000 0.976 127 D CA 1.352 55.435 54.000 0.138 0.000 0.831 127 D CB -0.401 40.456 40.800 0.094 0.000 0.974 127 D HN 0.224 nan 8.370 nan 0.000 0.469 128 E N 0.516 120.746 120.200 0.050 0.000 2.077 128 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 128 E C 2.073 178.692 176.600 0.032 0.000 0.989 128 E CA 0.994 57.406 56.400 0.020 0.000 0.800 128 E CB -0.071 29.620 29.700 -0.014 0.000 0.746 128 E HN 0.203 nan 8.360 nan 0.000 0.452 129 A N 1.592 124.439 122.820 0.046 0.000 1.877 129 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 129 A C 2.422 180.057 177.584 0.085 0.000 1.186 129 A CA 1.772 53.838 52.037 0.048 0.000 0.620 129 A CB -0.758 18.273 19.000 0.051 0.000 0.822 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.615 122.280 122.820 0.126 0.000 1.908 130 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 130 A C 2.232 179.863 177.584 0.079 0.000 1.181 130 A CA 1.852 53.972 52.037 0.138 0.000 0.627 130 A CB -0.993 18.096 19.000 0.148 0.000 0.818 130 A HN 0.419 nan 8.150 nan 0.000 0.445 131 V N 1.134 121.076 119.914 0.047 0.000 2.407 131 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 131 V C 2.478 178.573 176.094 0.001 0.000 1.055 131 V CA 2.162 64.464 62.300 0.002 0.000 1.049 131 V CB -0.903 30.921 31.823 0.001 0.000 0.662 131 V HN 0.755 nan 8.190 nan 0.000 0.455 132 N N 0.058 118.780 118.700 0.036 0.000 2.216 132 N HA -0.083 4.656 4.740 -0.001 0.000 0.183 132 N C 1.872 177.454 175.510 0.121 0.000 1.017 132 N CA 1.059 54.139 53.050 0.049 0.000 0.861 132 N CB 0.005 38.519 38.487 0.045 0.000 0.986 132 N HN 0.428 nan 8.380 nan 0.000 0.428 133 L N 0.832 122.170 121.223 0.191 0.000 2.131 133 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 133 L C 2.406 179.509 176.870 0.388 0.000 1.092 133 L CA 1.167 56.251 54.840 0.407 0.000 0.759 133 L CB -0.308 42.007 42.059 0.427 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.623 122.236 122.820 0.065 0.000 2.167 134 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 134 A C 1.200 178.670 177.584 -0.189 0.000 1.151 134 A CA 0.494 52.340 52.037 -0.318 0.000 0.735 134 A CB -0.215 18.336 19.000 -0.748 0.000 0.802 134 A HN 0.245 nan 8.150 nan 0.000 0.467 135 K N 1.889 122.278 120.400 -0.018 0.000 2.307 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.240 135 K C -0.636 175.997 176.600 0.056 0.000 1.214 135 K CA 0.201 56.486 56.287 -0.003 0.000 1.149 135 K CB -0.115 32.373 32.500 -0.019 0.000 1.668 135 K HN 0.473 nan 8.250 nan 0.000 0.314 136 S N -0.966 114.823 115.700 0.149 0.000 2.547 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.270 136 S C 0.542 175.297 174.600 0.258 0.000 1.150 136 S CA -1.167 57.154 58.200 0.203 0.000 0.850 136 S CB 1.990 65.455 63.200 0.441 0.000 1.118 136 S HN 0.508 nan 8.310 nan 0.000 0.461 137 R N 0.133 120.758 120.500 0.210 0.000 2.103 137 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 137 R C 1.845 178.332 176.300 0.311 0.000 1.142 137 R CA 2.350 58.577 56.100 0.212 0.000 0.960 137 R CB -0.515 29.886 30.300 0.168 0.000 0.858 137 R HN 0.802 nan 8.270 nan 0.000 0.439 138 W N 0.664 122.103 121.300 0.232 0.000 2.302 138 W HA -0.322 4.338 4.660 -0.001 0.000 0.320 138 W C 1.929 178.581 176.519 0.222 0.000 1.241 138 W CA 1.994 59.486 57.345 0.246 0.000 1.264 138 W CB -1.065 28.612 29.460 0.362 0.000 1.154 138 W HN 0.238 nan 8.180 nan 0.000 0.483 139 Y N 1.490 121.771 120.300 -0.032 0.000 2.181 139 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 139 Y C 2.215 178.021 175.900 -0.156 0.000 1.146 139 Y CA 2.755 60.672 58.100 -0.305 0.000 1.164 139 Y CB -0.979 37.401 38.460 -0.133 0.000 0.982 139 Y HN 0.018 nan 8.280 nan 0.000 0.515 140 N N -0.596 118.161 118.700 0.094 0.000 2.188 140 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 140 N C 1.608 177.073 175.510 -0.074 0.000 1.018 140 N CA 1.469 54.527 53.050 0.013 0.000 0.858 140 N CB -0.063 38.483 38.487 0.099 0.000 0.989 140 N HN 0.383 nan 8.380 nan 0.000 0.426 141 Q N -0.669 119.112 119.800 -0.032 0.000 2.250 141 Q HA 0.075 4.415 4.340 -0.001 0.000 0.200 141 Q C 0.386 176.340 176.000 -0.077 0.000 0.941 141 Q CA 0.940 56.728 55.803 -0.026 0.000 0.872 141 Q CB 0.222 28.987 28.738 0.044 0.000 0.965 141 Q HN 0.419 nan 8.270 nan 0.000 0.480 142 T N -1.640 112.824 114.554 -0.150 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.274 172.195 174.700 -0.385 0.000 1.640 142 T CA -1.520 60.467 62.100 -0.188 0.000 1.631 142 T CB 1.258 70.084 68.868 -0.069 0.000 0.928 142 T HN -0.101 nan 8.240 nan 0.000 0.688 143 P HA -0.076 nan 4.420 nan 0.000 0.217 143 P C 1.111 178.123 177.300 -0.479 0.000 1.151 143 P CA 0.954 63.610 63.100 -0.741 0.000 0.828 143 P CB 0.174 31.461 31.700 -0.688 0.000 0.788 144 N N -0.343 118.184 118.700 -0.289 0.000 2.171 144 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 144 N C 2.199 177.608 175.510 -0.168 0.000 1.021 144 N CA 0.396 53.329 53.050 -0.194 0.000 0.854 144 N CB -0.228 38.177 38.487 -0.136 0.000 0.994 144 N HN 0.052 nan 8.380 nan 0.000 0.426 145 R N 1.185 121.598 120.500 -0.146 0.000 2.075 145 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 145 R C 2.122 178.376 176.300 -0.077 0.000 1.126 145 R CA 1.253 57.320 56.100 -0.055 0.000 0.963 145 R CB -0.158 30.165 30.300 0.039 0.000 0.858 145 R HN 0.138 nan 8.270 nan 0.000 0.435 146 A N 1.267 123.883 122.820 -0.341 0.000 1.933 146 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 146 A C 1.984 179.452 177.584 -0.192 0.000 1.175 146 A CA 1.492 53.149 52.037 -0.632 0.000 0.628 146 A CB -0.292 17.901 19.000 -1.345 0.000 0.814 146 A HN 0.333 nan 8.150 nan 0.000 0.444 147 K N -0.563 119.759 120.400 -0.129 0.000 2.097 147 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 147 K C 2.309 178.918 176.600 0.016 0.000 1.049 147 K CA 1.504 57.798 56.287 0.012 0.000 0.933 147 K CB -0.173 32.316 32.500 -0.018 0.000 0.717 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.253 120.730 120.500 -0.038 0.000 2.075 148 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 148 R C 2.291 178.669 176.300 0.130 0.000 1.126 148 R CA 1.212 57.268 56.100 -0.074 0.000 0.963 148 R CB -0.368 29.721 30.300 -0.352 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.349 121.400 119.914 0.228 0.000 2.358 149 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 149 V C 2.231 178.469 176.094 0.241 0.000 1.047 149 V CA 1.563 64.025 62.300 0.269 0.000 1.035 149 V CB -0.340 31.756 31.823 0.455 0.000 0.658 149 V HN 0.260 nan 8.190 nan 0.000 0.452 150 I N -0.062 120.705 120.570 0.328 0.000 2.315 150 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 150 I C 2.522 178.779 176.117 0.234 0.000 1.117 150 I CA 1.613 63.138 61.300 0.375 0.000 1.404 150 I CB -0.585 37.596 38.000 0.301 0.000 1.071 150 I HN 0.288 nan 8.210 nan 0.000 0.419 151 T N 0.134 114.769 114.554 0.135 0.000 2.759 151 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 151 T C 1.899 176.610 174.700 0.019 0.000 1.042 151 T CA 2.026 64.169 62.100 0.071 0.000 1.140 151 T CB -0.288 68.604 68.868 0.039 0.000 0.864 151 T HN 0.391 nan 8.240 nan 0.000 0.455 152 T N 1.358 115.910 114.554 -0.004 0.000 2.777 152 T HA 0.009 4.358 4.350 -0.001 0.000 0.266 152 T C 1.604 176.155 174.700 -0.248 0.000 1.040 152 T CA 1.029 63.022 62.100 -0.178 0.000 1.141 152 T CB -0.527 68.212 68.868 -0.216 0.000 0.868 152 T HN 0.389 nan 8.240 nan 0.000 0.444 153 F N 1.015 120.913 119.950 -0.088 0.000 2.186 153 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 153 F C 2.755 178.452 175.800 -0.171 0.000 1.090 153 F CA 0.760 58.686 58.000 -0.123 0.000 1.307 153 F CB -0.109 38.919 39.000 0.047 0.000 1.019 153 F HN -0.039 nan 8.300 nan 0.000 0.489 154 R N 0.307 120.885 120.500 0.129 0.000 2.092 154 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 154 R C 2.073 178.309 176.300 -0.107 0.000 1.119 154 R CA 1.962 58.114 56.100 0.088 0.000 0.970 154 R CB -0.352 30.017 30.300 0.115 0.000 0.864 154 R HN 0.353 nan 8.270 nan 0.000 0.440 155 T N -4.452 110.004 114.554 -0.163 0.000 3.023 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.249 155 T C 1.304 175.808 174.700 -0.327 0.000 1.050 155 T CA 0.488 62.469 62.100 -0.199 0.000 1.088 155 T CB 0.562 69.363 68.868 -0.112 0.000 0.946 155 T HN 0.363 nan 8.240 nan 0.000 0.480 156 G N 1.996 110.543 108.800 -0.422 0.000 2.179 156 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 156 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 156 G C 0.227 174.880 174.900 -0.412 0.000 1.010 156 G CA 0.807 45.619 45.100 -0.480 0.000 0.736 156 G HN 1.238 nan 8.290 nan 0.000 0.513 157 T N -4.462 109.882 114.554 -0.351 0.000 2.926 157 T HA 0.584 4.934 4.350 -0.001 0.000 0.289 157 T C 0.423 174.953 174.700 -0.283 0.000 1.054 157 T CA -0.612 61.322 62.100 -0.277 0.000 1.015 157 T CB 1.437 70.250 68.868 -0.092 0.000 1.167 157 T HN 0.298 nan 8.240 nan 0.000 0.526 158 W N 0.346 121.646 121.300 -0.001 0.000 3.305 158 W HA 0.248 4.908 4.660 -0.001 0.000 0.392 158 W C 0.746 177.322 176.519 0.095 0.000 1.121 158 W CA -0.628 56.752 57.345 0.058 0.000 1.909 158 W CB 0.110 29.586 29.460 0.027 0.000 1.065 158 W HN 0.748 nan 8.180 nan 0.000 0.714 159 D N 0.692 121.216 120.400 0.207 0.000 2.182 159 D HA -0.196 4.444 4.640 -0.001 0.000 0.201 159 D C 2.199 178.563 176.300 0.108 0.000 0.986 159 D CA 1.509 55.589 54.000 0.132 0.000 0.847 159 D CB -0.359 40.477 40.800 0.060 0.000 0.942 159 D HN 0.195 nan 8.370 nan 0.000 0.467 160 A N -0.963 121.924 122.820 0.111 0.000 2.167 160 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 160 A C 1.234 178.685 177.584 -0.221 0.000 1.151 160 A CA 0.653 52.650 52.037 -0.067 0.000 0.735 160 A CB -0.354 18.564 19.000 -0.136 0.000 0.802 160 A HN 0.274 nan 8.150 nan 0.000 0.467 161 Y N 0.160 120.531 120.300 0.119 0.000 2.430 161 Y HA 0.149 4.698 4.550 -0.001 0.000 0.248 161 Y C 1.104 177.025 175.900 0.036 0.000 1.108 161 Y CA -0.075 58.075 58.100 0.083 0.000 1.264 161 Y CB 0.455 38.982 38.460 0.112 0.000 1.172 161 Y HN 0.240 nan 8.280 nan 0.000 0.520 162 K N 0.536 121.040 120.400 0.174 0.000 2.107 162 K HA 0.151 4.471 4.320 -0.001 0.000 0.251 162 K C -0.260 176.368 176.600 0.047 0.000 1.012 162 K CA -0.272 56.069 56.287 0.090 0.000 0.920 162 K CB 0.370 32.924 32.500 0.089 0.000 1.033 162 K HN 0.130 nan 8.250 nan 0.000 0.478 163 N N -0.600 118.115 118.700 0.025 0.000 2.758 163 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 163 N C -1.144 174.367 175.510 0.002 0.000 1.076 163 N CA 0.936 53.992 53.050 0.009 0.000 0.696 163 N CB -1.502 36.988 38.487 0.006 0.000 0.979 163 N HN 0.596 nan 8.380 nan 0.000 0.550 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.843 54.840 0.005 0.000 0.813 164 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502