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 3l2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFCNSLCM 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 0.000 175.761 176.300 -0.898 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.710 32.600 -1.483 0.000 1.302 2 N N 1.922 120.166 118.700 -0.760 0.000 3.106 2 N HA 0.454 5.193 4.740 -0.003 0.000 0.253 2 N C -0.176 175.175 175.510 -0.264 0.000 1.506 2 N CA -0.655 52.176 53.050 -0.365 0.000 0.876 2 N CB 0.187 38.627 38.487 -0.079 0.000 1.452 2 N HN 0.566 nan 8.380 nan 0.000 0.542 3 I N -0.369 120.173 120.570 -0.046 0.000 2.286 3 I HA 0.044 4.213 4.170 -0.003 0.000 0.248 3 I C 1.083 177.074 176.117 -0.210 0.000 1.115 3 I CA 1.369 62.595 61.300 -0.123 0.000 1.392 3 I CB -0.488 37.411 38.000 -0.169 0.000 1.065 3 I HN 0.580 nan 8.210 nan 0.000 0.418 4 F N 1.030 120.914 119.950 -0.110 0.000 2.113 4 F HA -0.151 4.373 4.527 -0.004 0.000 0.297 4 F C 2.519 178.363 175.800 0.074 0.000 1.103 4 F CA 1.851 59.843 58.000 -0.014 0.000 1.248 4 F CB -0.779 38.193 39.000 -0.047 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.202 120.057 120.200 0.098 0.000 2.150 5 E HA -0.238 4.111 4.350 -0.003 0.000 0.193 5 E C 2.188 178.723 176.600 -0.109 0.000 0.985 5 E CA 1.129 57.514 56.400 -0.025 0.000 0.814 5 E CB -0.264 29.352 29.700 -0.140 0.000 0.752 5 E HN 0.441 nan 8.360 nan 0.000 0.466 6 M N 0.676 120.133 119.600 -0.239 0.000 2.077 6 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 6 M C 2.119 178.327 176.300 -0.153 0.000 1.070 6 M CA 1.508 56.585 55.300 -0.372 0.000 1.125 6 M CB 0.022 32.341 32.600 -0.468 0.000 1.339 6 M HN 0.116 nan 8.290 nan 0.000 0.409 7 L N -0.211 120.951 121.223 -0.101 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.003 0.000 0.209 7 L C 2.629 179.424 176.870 -0.126 0.000 1.094 7 L CA 0.922 55.694 54.840 -0.113 0.000 0.763 7 L CB -0.603 41.322 42.059 -0.223 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.966 121.422 120.500 -0.074 0.000 2.091 8 R HA -0.166 4.173 4.340 -0.003 0.000 0.238 8 R C 1.997 178.247 176.300 -0.084 0.000 1.136 8 R CA 1.754 57.750 56.100 -0.173 0.000 0.959 8 R CB -0.623 29.636 30.300 -0.069 0.000 0.856 8 R HN 0.278 nan 8.270 nan 0.000 0.437 9 I N 0.437 121.003 120.570 -0.006 0.000 2.179 9 I HA -0.254 3.915 4.170 -0.003 0.000 0.242 9 I C 1.474 177.631 176.117 0.067 0.000 1.088 9 I CA 1.681 63.014 61.300 0.056 0.000 1.357 9 I CB -0.331 37.772 38.000 0.173 0.000 1.051 9 I HN 0.200 nan 8.210 nan 0.000 0.409 10 D N 0.309 120.770 120.400 0.102 0.000 2.183 10 D HA -0.125 4.514 4.640 -0.003 0.000 0.203 10 D C 2.028 178.367 176.300 0.065 0.000 0.969 10 D CA 1.022 55.089 54.000 0.112 0.000 0.842 10 D CB -0.043 40.856 40.800 0.166 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N -0.089 120.115 120.200 0.008 0.000 2.389 11 E HA 0.226 4.575 4.350 -0.003 0.000 0.199 11 E C 1.335 177.935 176.600 -0.000 0.000 0.978 11 E CA 0.414 56.835 56.400 0.034 0.000 0.912 11 E CB 0.835 30.540 29.700 0.008 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.650 110.414 108.800 -0.060 0.000 2.750 12 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.228 12 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.228 12 G C -0.920 173.913 174.900 -0.111 0.000 1.367 12 G CA -0.113 44.935 45.100 -0.086 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.047 121.109 121.223 -0.111 0.000 2.482 13 L HA 0.855 5.193 4.340 -0.003 0.000 0.269 13 L C -0.143 176.671 176.870 -0.093 0.000 0.967 13 L CA -0.602 54.185 54.840 -0.088 0.000 0.851 13 L CB 1.603 43.615 42.059 -0.078 0.000 1.242 13 L HN 0.815 nan 8.230 nan 0.000 0.404 14 R N 5.319 125.782 120.500 -0.062 0.000 2.628 14 R HA 0.521 4.860 4.340 -0.003 0.000 0.288 14 R C -0.118 176.220 176.300 0.063 0.000 0.980 14 R CA -0.734 55.327 56.100 -0.066 0.000 0.891 14 R CB 1.967 32.095 30.300 -0.286 0.000 1.188 14 R HN 0.689 nan 8.270 nan 0.000 0.450 15 L N 1.551 122.803 121.223 0.048 0.000 2.607 15 L HA 0.242 4.580 4.340 -0.003 0.000 0.228 15 L C -0.005 176.915 176.870 0.084 0.000 1.123 15 L CA 0.539 55.418 54.840 0.065 0.000 0.890 15 L CB -0.073 42.007 42.059 0.035 0.000 1.103 15 L HN 0.357 nan 8.230 nan 0.000 0.468 16 K N 0.471 120.939 120.400 0.112 0.000 2.267 16 K HA 0.499 4.817 4.320 -0.003 0.000 0.246 16 K C -0.412 176.315 176.600 0.211 0.000 0.954 16 K CA -0.939 55.421 56.287 0.122 0.000 0.824 16 K CB 2.656 35.211 32.500 0.093 0.000 1.167 16 K HN -0.122 nan 8.250 nan 0.000 0.431 17 I N 3.364 124.029 120.570 0.159 0.000 2.821 17 I HA -0.138 4.030 4.170 -0.003 0.000 0.294 17 I C -0.265 176.018 176.117 0.276 0.000 1.210 17 I CA 0.548 61.949 61.300 0.169 0.000 1.430 17 I CB -0.366 37.668 38.000 0.056 0.000 1.356 17 I HN 0.548 nan 8.210 nan 0.000 0.563 18 Y N 4.700 125.100 120.300 0.168 0.000 2.638 18 Y HA 0.655 5.204 4.550 -0.001 0.000 0.339 18 Y C -1.093 174.907 175.900 0.167 0.000 1.084 18 Y CA -1.685 56.507 58.100 0.154 0.000 1.068 18 Y CB 0.888 39.403 38.460 0.092 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.480 19 K N 2.284 122.773 120.400 0.148 0.000 2.156 19 K HA 0.214 4.533 4.320 -0.003 0.000 0.271 19 K C -0.798 175.828 176.600 0.044 0.000 0.995 19 K CA -0.784 55.471 56.287 -0.053 0.000 0.890 19 K CB 0.976 33.411 32.500 -0.108 0.000 1.073 19 K HN 0.836 nan 8.250 nan 0.000 0.454 20 D N 0.548 120.908 120.400 -0.066 0.000 2.376 20 D HA -0.073 4.565 4.640 -0.003 0.000 0.268 20 D C 1.153 177.472 176.300 0.032 0.000 1.252 20 D CA -0.214 53.826 54.000 0.067 0.000 1.041 20 D CB -0.124 40.705 40.800 0.048 0.000 1.109 20 D HN 0.546 nan 8.370 nan 0.000 0.552 21 T N -3.424 111.162 114.554 0.053 0.000 3.007 21 T HA -0.093 4.255 4.350 -0.003 0.000 0.270 21 T C 0.994 175.654 174.700 -0.067 0.000 1.107 21 T CA 0.782 62.890 62.100 0.014 0.000 1.118 21 T CB -0.199 68.697 68.868 0.046 0.000 0.889 21 T HN 0.360 nan 8.240 nan 0.000 0.506 22 E N 0.682 120.795 120.200 -0.146 0.000 2.481 22 E HA 0.274 4.622 4.350 -0.003 0.000 0.198 22 E C 1.530 177.766 176.600 -0.607 0.000 1.027 22 E CA 0.503 56.700 56.400 -0.338 0.000 0.900 22 E CB 0.363 29.850 29.700 -0.355 0.000 0.993 22 E HN 0.715 nan 8.360 nan 0.000 0.482 23 G N 1.133 109.675 108.800 -0.430 0.000 2.141 23 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.231 23 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.231 23 G C -0.314 174.311 174.900 -0.459 0.000 0.984 23 G CA -0.140 44.710 45.100 -0.417 0.000 0.660 23 G HN 0.124 nan 8.290 nan 0.000 0.525 24 Y N -0.035 120.140 120.300 -0.208 0.000 2.323 24 Y HA 0.642 5.190 4.550 -0.003 0.000 0.331 24 Y C 0.728 176.462 175.900 -0.277 0.000 1.092 24 Y CA -2.116 55.833 58.100 -0.251 0.000 1.150 24 Y CB 0.485 38.866 38.460 -0.132 0.000 1.200 24 Y HN 0.161 nan 8.280 nan 0.000 0.472 25 Y N 1.481 121.824 120.300 0.071 0.000 2.620 25 Y HA 0.260 4.808 4.550 -0.003 0.000 0.330 25 Y C 0.729 176.545 175.900 -0.139 0.000 1.186 25 Y CA 0.318 58.385 58.100 -0.055 0.000 1.467 25 Y CB 0.169 38.619 38.460 -0.017 0.000 1.262 25 Y HN 0.505 nan 8.280 nan 0.000 0.550 26 T N 4.409 118.867 114.554 -0.160 0.000 2.843 26 T HA 0.699 5.047 4.350 -0.003 0.000 0.302 26 T C -1.264 173.261 174.700 -0.291 0.000 1.232 26 T CA -0.714 61.197 62.100 -0.315 0.000 1.009 26 T CB 2.019 70.527 68.868 -0.600 0.000 1.254 26 T HN 0.537 nan 8.240 nan 0.000 0.504 27 I N -0.366 120.217 120.570 0.022 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.003 0.000 0.308 27 I C 0.553 176.865 176.117 0.324 0.000 1.303 27 I CA 0.332 61.779 61.300 0.244 0.000 0.975 27 I CB 1.661 39.768 38.000 0.179 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.432 113.406 108.800 0.289 0.000 2.536 28 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.280 28 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.280 28 G C -0.161 174.835 174.900 0.160 0.000 1.152 28 G CA 0.282 45.493 45.100 0.185 0.000 0.970 28 G HN 0.718 nan 8.290 nan 0.000 0.549 29 I N 2.729 123.356 120.570 0.094 0.000 2.417 29 I HA 0.476 4.645 4.170 -0.003 0.000 0.283 29 I C 1.391 177.617 176.117 0.181 0.000 1.121 29 I CA 0.712 61.972 61.300 -0.067 0.000 1.211 29 I CB 0.242 37.862 38.000 -0.633 0.000 1.492 29 I HN 1.817 nan 8.210 nan 0.000 0.522 30 G N 2.840 111.830 108.800 0.316 0.000 2.198 30 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.260 30 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.260 30 G C 0.176 175.288 174.900 0.353 0.000 1.025 30 G CA 0.049 45.394 45.100 0.408 0.000 0.769 30 G HN 0.764 nan 8.290 nan 0.000 0.507 31 H N -0.288 118.910 119.070 0.213 0.000 3.004 31 H HA 0.493 5.047 4.556 -0.003 0.000 0.267 31 H C 0.742 176.085 175.328 0.025 0.000 1.165 31 H CA -0.790 55.322 56.048 0.107 0.000 1.450 31 H CB 0.263 30.099 29.762 0.122 0.000 1.488 31 H HN 0.353 nan 8.280 nan 0.000 0.478 32 L N 5.628 126.619 121.223 -0.386 0.000 2.513 32 L HA 0.036 4.374 4.340 -0.003 0.000 0.272 32 L C -0.055 176.597 176.870 -0.364 0.000 1.187 32 L CA 0.530 55.196 54.840 -0.290 0.000 0.895 32 L CB 0.232 42.148 42.059 -0.239 0.000 1.147 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 3.162 124.313 121.223 -0.119 0.000 2.221 33 L HA 0.241 4.580 4.340 -0.003 0.000 0.202 33 L C 0.819 177.667 176.870 -0.037 0.000 1.074 33 L CA 0.814 55.642 54.840 -0.020 0.000 0.795 33 L CB -0.044 42.060 42.059 0.074 0.000 0.960 33 L HN 0.821 nan 8.230 nan 0.000 0.458 34 T N -2.027 112.505 114.554 -0.037 0.000 2.831 34 T HA 0.163 4.511 4.350 -0.003 0.000 0.333 34 T C -0.580 174.039 174.700 -0.135 0.000 1.684 34 T CA -0.663 61.397 62.100 -0.066 0.000 1.049 34 T CB 1.302 70.173 68.868 0.005 0.000 1.518 34 T HN -0.017 nan 8.240 nan 0.000 0.491 35 K N 1.078 121.316 120.400 -0.271 0.000 2.404 35 K HA 0.211 4.530 4.320 -0.003 0.000 0.194 35 K C 0.856 177.391 176.600 -0.108 0.000 1.023 35 K CA -0.106 55.883 56.287 -0.498 0.000 1.094 35 K CB 0.345 32.397 32.500 -0.746 0.000 0.841 35 K HN 0.449 nan 8.250 nan 0.000 0.523 36 S N 1.942 117.641 115.700 -0.003 0.000 2.560 36 S HA 0.072 4.540 4.470 -0.003 0.000 0.284 36 S C -1.838 172.870 174.600 0.181 0.000 1.327 36 S CA -1.280 56.967 58.200 0.078 0.000 1.055 36 S CB 0.697 63.939 63.200 0.070 0.000 0.868 36 S HN -0.035 nan 8.310 nan 0.000 0.506 37 P HA 0.093 nan 4.420 nan 0.000 0.245 37 P C -0.102 177.378 177.300 0.300 0.000 1.212 37 P CA 0.202 63.413 63.100 0.185 0.000 0.774 37 P CB 0.106 31.870 31.700 0.107 0.000 0.999 38 S N 0.343 116.184 115.700 0.234 0.000 2.439 38 S HA 0.175 4.644 4.470 -0.003 0.000 0.282 38 S C 1.047 175.666 174.600 0.033 0.000 1.170 38 S CA -0.687 57.595 58.200 0.137 0.000 1.054 38 S CB -0.027 63.210 63.200 0.061 0.000 0.956 38 S HN -0.126 nan 8.310 nan 0.000 0.490 39 L N 6.186 127.339 121.223 -0.118 0.000 2.083 39 L HA -0.020 4.318 4.340 -0.003 0.000 0.209 39 L C 1.859 178.557 176.870 -0.286 0.000 1.083 39 L CA 1.878 56.408 54.840 -0.517 0.000 0.752 39 L CB -0.848 40.984 42.059 -0.377 0.000 0.899 39 L HN 0.656 nan 8.230 nan 0.000 0.433 40 N N 0.219 118.840 118.700 -0.132 0.000 2.166 40 N HA -0.138 4.601 4.740 -0.003 0.000 0.186 40 N C 1.861 177.329 175.510 -0.069 0.000 1.019 40 N CA 1.525 54.524 53.050 -0.084 0.000 0.856 40 N CB -0.472 37.989 38.487 -0.043 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 0.948 123.739 122.820 -0.049 0.000 1.908 41 A HA -0.018 4.301 4.320 -0.003 0.000 0.218 41 A C 2.359 179.922 177.584 -0.035 0.000 1.181 41 A CA 2.001 54.024 52.037 -0.023 0.000 0.627 41 A CB -0.804 18.202 19.000 0.010 0.000 0.818 41 A HN 0.325 nan 8.150 nan 0.000 0.445 42 A N -0.339 122.432 122.820 -0.083 0.000 1.930 42 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 42 A C 2.098 179.636 177.584 -0.076 0.000 1.175 42 A CA 1.725 53.713 52.037 -0.082 0.000 0.627 42 A CB -0.386 18.482 19.000 -0.220 0.000 0.815 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.159 120.176 120.400 -0.109 0.000 2.097 43 K HA -0.061 4.258 4.320 -0.003 0.000 0.206 43 K C 2.314 178.894 176.600 -0.033 0.000 1.049 43 K CA 1.425 57.672 56.287 -0.068 0.000 0.933 43 K CB -0.171 32.284 32.500 -0.075 0.000 0.717 43 K HN 0.395 nan 8.250 nan 0.000 0.442 44 S N 1.041 116.723 115.700 -0.030 0.000 2.383 44 S HA -0.104 4.365 4.470 -0.003 0.000 0.227 44 S C 1.679 176.278 174.600 -0.002 0.000 1.026 44 S CA 1.031 59.222 58.200 -0.014 0.000 0.981 44 S CB -0.076 63.117 63.200 -0.013 0.000 0.818 44 S HN 0.264 nan 8.310 nan 0.000 0.472 45 E N 0.930 121.132 120.200 0.004 0.000 2.110 45 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 45 E C 2.108 178.732 176.600 0.040 0.000 0.988 45 E CA 0.659 57.074 56.400 0.025 0.000 0.804 45 E CB -0.431 29.288 29.700 0.033 0.000 0.745 45 E HN 0.343 nan 8.360 nan 0.000 0.458 46 L N 1.983 123.224 121.223 0.031 0.000 2.017 46 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 46 L C 1.540 178.417 176.870 0.011 0.000 1.073 46 L CA 1.947 56.806 54.840 0.032 0.000 0.745 46 L CB -0.569 41.504 42.059 0.023 0.000 0.894 46 L HN -0.106 nan 8.230 nan 0.000 0.432 47 D N -0.213 120.189 120.400 0.004 0.000 2.123 47 D HA -0.246 4.393 4.640 -0.003 0.000 0.196 47 D C 2.126 178.427 176.300 0.001 0.000 0.992 47 D CA 1.594 55.594 54.000 0.000 0.000 0.833 47 D CB -0.146 40.652 40.800 -0.003 0.000 0.954 47 D HN 0.432 nan 8.370 nan 0.000 0.455 48 K N 0.673 121.076 120.400 0.006 0.000 2.057 48 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 48 K C 1.961 178.566 176.600 0.007 0.000 1.049 48 K CA 1.386 57.678 56.287 0.008 0.000 0.931 48 K CB -0.046 32.461 32.500 0.012 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 1.020 123.846 122.820 0.010 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.003 0.000 0.217 49 A C 1.970 179.535 177.584 -0.031 0.000 1.175 49 A CA 1.165 53.196 52.037 -0.009 0.000 0.627 49 A CB -0.287 18.698 19.000 -0.025 0.000 0.815 49 A HN 0.316 nan 8.150 nan 0.000 0.443 50 I N -1.621 118.934 120.570 -0.024 0.000 2.703 50 I HA 0.116 4.284 4.170 -0.003 0.000 0.259 50 I C 1.790 177.901 176.117 -0.010 0.000 1.151 50 I CA 1.413 62.700 61.300 -0.021 0.000 1.470 50 I CB -1.419 36.571 38.000 -0.015 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.694 111.491 108.800 -0.006 0.000 2.130 51 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 51 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 51 G C 0.325 175.224 174.900 -0.002 0.000 0.999 51 G CA 0.355 45.453 45.100 -0.003 0.000 0.686 51 G HN 0.605 nan 8.290 nan 0.000 0.515 52 R N -1.961 118.538 120.500 -0.002 0.000 2.733 52 R HA 0.575 4.914 4.340 -0.003 0.000 0.272 52 R C -1.117 175.182 176.300 -0.002 0.000 1.029 52 R CA -1.057 55.042 56.100 -0.001 0.000 0.888 52 R CB 0.235 30.534 30.300 -0.001 0.000 1.251 52 R HN 0.026 nan 8.270 nan 0.000 0.464 53 N N 1.101 119.800 118.700 -0.002 0.000 2.415 53 N HA 0.020 4.758 4.740 -0.003 0.000 0.250 53 N C 0.320 175.829 175.510 -0.002 0.000 1.127 53 N CA 0.361 53.410 53.050 -0.003 0.000 0.945 53 N CB 1.295 39.780 38.487 -0.003 0.000 1.196 53 N HN 0.706 nan 8.380 nan 0.000 0.499 54 T N 0.205 114.757 114.554 -0.002 0.000 3.051 54 T HA -0.008 4.341 4.350 -0.003 0.000 0.255 54 T C 0.854 175.555 174.700 0.000 0.000 1.085 54 T CA 0.045 62.146 62.100 0.001 0.000 1.109 54 T CB -0.126 68.745 68.868 0.004 0.000 0.921 54 T HN 0.490 nan 8.240 nan 0.000 0.488 55 N N 1.334 120.031 118.700 -0.005 0.000 2.721 55 N HA -0.174 4.564 4.740 -0.003 0.000 0.249 55 N C 0.953 176.460 175.510 -0.006 0.000 1.072 55 N CA 1.395 54.440 53.050 -0.008 0.000 0.710 55 N CB -1.641 36.843 38.487 -0.005 0.000 0.993 55 N HN 1.179 nan 8.380 nan 0.000 0.547 56 G N -2.973 105.823 108.800 -0.006 0.000 2.159 56 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.256 56 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.256 56 G C -0.110 174.805 174.900 0.024 0.000 0.977 56 G CA 0.412 45.513 45.100 0.001 0.000 0.652 56 G HN 0.909 nan 8.290 nan 0.000 0.531 57 V N 1.741 121.668 119.914 0.022 0.000 2.709 57 V HA 0.800 4.918 4.120 -0.003 0.000 0.308 57 V C 0.446 176.555 176.094 0.026 0.000 1.062 57 V CA -0.417 61.901 62.300 0.030 0.000 0.901 57 V CB 1.900 33.737 31.823 0.023 0.000 1.003 57 V HN 0.744 nan 8.190 nan 0.000 0.425 58 I N 0.805 121.395 120.570 0.033 0.000 3.239 58 I HA 0.892 5.060 4.170 -0.003 0.000 0.314 58 I C 0.218 176.350 176.117 0.026 0.000 1.126 58 I CA -0.654 60.662 61.300 0.027 0.000 0.973 58 I CB 2.547 40.564 38.000 0.029 0.000 1.252 58 I HN 0.651 nan 8.210 nan 0.000 0.463 59 T N -1.257 113.309 114.554 0.021 0.000 2.881 59 T HA 0.306 4.655 4.350 -0.003 0.000 0.278 59 T C 0.745 175.459 174.700 0.023 0.000 0.982 59 T CA -0.521 61.590 62.100 0.018 0.000 0.989 59 T CB 1.784 70.660 68.868 0.014 0.000 1.058 59 T HN 0.886 nan 8.240 nan 0.000 0.529 60 K N 0.010 120.422 120.400 0.019 0.000 2.097 60 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 60 K C 1.423 178.041 176.600 0.031 0.000 1.049 60 K CA 1.676 57.976 56.287 0.022 0.000 0.933 60 K CB -0.320 32.188 32.500 0.013 0.000 0.717 60 K HN 0.590 nan 8.250 nan 0.000 0.442 61 D N 0.849 121.264 120.400 0.025 0.000 2.104 61 D HA -0.154 4.485 4.640 -0.003 0.000 0.194 61 D C 1.690 178.012 176.300 0.036 0.000 0.994 61 D CA 1.302 55.319 54.000 0.027 0.000 0.830 61 D CB -0.059 40.751 40.800 0.016 0.000 0.959 61 D HN 0.358 nan 8.370 nan 0.000 0.452 62 E N 0.372 120.589 120.200 0.028 0.000 2.077 62 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 62 E C 2.099 178.723 176.600 0.039 0.000 0.989 62 E CA 0.932 57.347 56.400 0.025 0.000 0.800 62 E CB -0.063 29.645 29.700 0.014 0.000 0.746 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.516 124.367 122.820 0.051 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.003 0.000 0.218 63 A C 1.925 179.591 177.584 0.137 0.000 1.181 63 A CA 1.638 53.721 52.037 0.077 0.000 0.627 63 A CB -0.445 18.593 19.000 0.063 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.722 119.559 120.200 0.136 0.000 2.204 64 E HA -0.166 4.182 4.350 -0.003 0.000 0.194 64 E C 2.049 178.778 176.600 0.216 0.000 0.989 64 E CA 1.145 57.677 56.400 0.219 0.000 0.824 64 E CB -0.074 29.715 29.700 0.148 0.000 0.756 64 E HN 0.677 nan 8.360 nan 0.000 0.477 65 K N 1.057 121.533 120.400 0.126 0.000 2.025 65 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 65 K C 2.087 178.753 176.600 0.110 0.000 1.049 65 K CA 0.855 57.197 56.287 0.092 0.000 0.933 65 K CB -0.007 32.519 32.500 0.045 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.318 121.593 121.223 0.088 0.000 2.083 66 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 66 L C 2.457 179.481 176.870 0.257 0.000 1.083 66 L CA 0.932 55.804 54.840 0.053 0.000 0.752 66 L CB -0.518 41.446 42.059 -0.157 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.462 121.511 119.950 0.166 0.000 2.102 67 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 67 F C 2.491 178.467 175.800 0.293 0.000 1.105 67 F CA 1.659 59.819 58.000 0.267 0.000 1.239 67 F CB -0.599 38.542 39.000 0.235 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.622 119.449 118.700 0.212 0.000 2.069 68 N HA -0.217 4.522 4.740 -0.003 0.000 0.191 68 N C 1.841 177.418 175.510 0.111 0.000 1.031 68 N CA 1.869 55.021 53.050 0.170 0.000 0.852 68 N CB -0.403 38.165 38.487 0.134 0.000 1.018 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N -0.260 119.608 119.800 0.112 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 69 Q C 1.210 177.262 176.000 0.087 0.000 0.978 69 Q CA 1.377 57.230 55.803 0.085 0.000 0.844 69 Q CB -0.062 28.720 28.738 0.073 0.000 0.898 69 Q HN 0.410 nan 8.270 nan 0.000 0.426 70 D N -0.120 120.370 120.400 0.150 0.000 2.117 70 D HA -0.102 4.536 4.640 -0.003 0.000 0.198 70 D C 2.005 178.385 176.300 0.133 0.000 0.982 70 D CA 0.817 54.907 54.000 0.150 0.000 0.828 70 D CB -0.098 40.873 40.800 0.284 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.225 121.179 119.914 0.068 0.000 2.261 71 V HA -0.225 3.894 4.120 -0.003 0.000 0.246 71 V C 2.198 178.245 176.094 -0.077 0.000 1.047 71 V CA 1.779 64.010 62.300 -0.115 0.000 1.015 71 V CB -0.468 30.947 31.823 -0.680 0.000 0.642 71 V HN 0.097 nan 8.190 nan 0.000 0.446 72 D N 0.522 120.902 120.400 -0.033 0.000 2.106 72 D HA -0.203 4.436 4.640 -0.003 0.000 0.191 72 D C 2.136 178.427 176.300 -0.015 0.000 0.997 72 D CA 1.971 55.970 54.000 -0.002 0.000 0.834 72 D CB -0.208 40.611 40.800 0.032 0.000 0.956 72 D HN 0.370 nan 8.370 nan 0.000 0.448 73 A N 0.479 123.296 122.820 -0.006 0.000 1.933 73 A HA 0.027 4.346 4.320 -0.003 0.000 0.218 73 A C 2.401 179.961 177.584 -0.040 0.000 1.175 73 A CA 2.464 54.489 52.037 -0.020 0.000 0.628 73 A CB -0.975 18.017 19.000 -0.014 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.455 122.346 122.820 -0.032 0.000 1.877 74 A HA -0.035 4.284 4.320 -0.003 0.000 0.216 74 A C 2.252 179.790 177.584 -0.077 0.000 1.186 74 A CA 1.932 53.947 52.037 -0.035 0.000 0.620 74 A CB -1.052 17.974 19.000 0.043 0.000 0.822 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N -0.020 119.840 119.914 -0.090 0.000 2.261 75 V HA -0.292 3.827 4.120 -0.003 0.000 0.246 75 V C 2.632 178.620 176.094 -0.177 0.000 1.047 75 V CA 2.375 64.577 62.300 -0.164 0.000 1.015 75 V CB -0.885 30.875 31.823 -0.106 0.000 0.642 75 V HN 0.535 nan 8.190 nan 0.000 0.446 76 R N 0.214 120.652 120.500 -0.102 0.000 2.120 76 R HA -0.095 4.243 4.340 -0.003 0.000 0.234 76 R C 2.437 178.684 176.300 -0.089 0.000 1.123 76 R CA 1.359 57.410 56.100 -0.083 0.000 0.975 76 R CB -0.787 29.486 30.300 -0.045 0.000 0.866 76 R HN 0.610 nan 8.270 nan 0.000 0.446 77 G N 1.109 109.856 108.800 -0.087 0.000 2.404 77 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.215 77 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.215 77 G C 1.431 176.273 174.900 -0.097 0.000 1.174 77 G CA 0.527 45.581 45.100 -0.078 0.000 0.780 77 G HN 0.151 nan 8.290 nan 0.000 0.537 78 I N 0.619 121.101 120.570 -0.146 0.000 2.151 78 I HA -0.195 3.973 4.170 -0.003 0.000 0.243 78 I C 2.609 178.623 176.117 -0.172 0.000 1.080 78 I CA 0.934 62.124 61.300 -0.183 0.000 1.339 78 I CB -0.176 37.617 38.000 -0.344 0.000 1.039 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.089 121.013 121.223 -0.201 0.000 2.353 79 L HA -0.147 4.192 4.340 -0.003 0.000 0.220 79 L C 2.261 179.095 176.870 -0.061 0.000 1.133 79 L CA 1.045 55.811 54.840 -0.123 0.000 0.798 79 L CB -0.496 41.497 42.059 -0.110 0.000 0.922 79 L HN 0.224 nan 8.230 nan 0.000 0.445 80 R N -0.852 119.612 120.500 -0.060 0.000 2.312 80 R HA 0.088 4.426 4.340 -0.003 0.000 0.205 80 R C 0.607 176.890 176.300 -0.028 0.000 0.904 80 R CA -0.179 55.899 56.100 -0.036 0.000 1.052 80 R CB 0.123 30.402 30.300 -0.035 0.000 1.014 80 R HN 0.200 nan 8.270 nan 0.000 0.503 81 N N 0.784 119.464 118.700 -0.033 0.000 2.419 81 N HA 0.098 4.837 4.740 -0.003 0.000 0.264 81 N C 0.404 175.910 175.510 -0.008 0.000 1.031 81 N CA 0.069 53.106 53.050 -0.021 0.000 0.951 81 N CB 1.743 40.216 38.487 -0.023 0.000 1.101 81 N HN 0.042 nan 8.380 nan 0.000 0.488 82 A N 4.555 127.374 122.820 -0.002 0.000 2.067 82 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 82 A C 1.825 179.415 177.584 0.011 0.000 1.158 82 A CA 1.215 53.255 52.037 0.004 0.000 0.661 82 A CB 0.002 19.003 19.000 0.003 0.000 0.801 82 A HN 0.768 nan 8.150 nan 0.000 0.452 83 K N -0.626 119.781 120.400 0.011 0.000 2.211 83 K HA 0.212 4.531 4.320 -0.003 0.000 0.201 83 K C 1.576 178.193 176.600 0.027 0.000 1.052 83 K CA 0.704 57.001 56.287 0.017 0.000 0.973 83 K CB -0.109 32.400 32.500 0.016 0.000 0.766 83 K HN 0.423 nan 8.250 nan 0.000 0.466 84 L N 0.929 122.167 121.223 0.025 0.000 2.202 84 L HA 0.015 4.353 4.340 -0.003 0.000 0.205 84 L C 2.541 179.455 176.870 0.073 0.000 1.083 84 L CA 0.643 55.509 54.840 0.042 0.000 0.790 84 L CB -0.283 41.786 42.059 0.016 0.000 0.942 84 L HN 0.105 nan 8.230 nan 0.000 0.452 85 K N 0.942 121.370 120.400 0.048 0.000 2.063 85 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 85 K C -0.564 176.110 176.600 0.123 0.000 1.048 85 K CA 1.617 57.950 56.287 0.076 0.000 0.928 85 K CB -0.686 31.835 32.500 0.036 0.000 0.713 85 K HN 0.153 nan 8.250 nan 0.000 0.442 86 P HA -0.110 nan 4.420 nan 0.000 0.217 86 P C 1.356 178.707 177.300 0.087 0.000 1.150 86 P CA 0.918 64.062 63.100 0.073 0.000 0.832 86 P CB 0.085 31.811 31.700 0.044 0.000 0.787 87 V N -1.231 118.740 119.914 0.096 0.000 2.307 87 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 87 V C 2.343 178.524 176.094 0.145 0.000 1.045 87 V CA 1.665 64.025 62.300 0.099 0.000 1.024 87 V CB -1.499 30.374 31.823 0.084 0.000 0.651 87 V HN 0.017 nan 8.190 nan 0.000 0.449 88 Y N 1.557 121.891 120.300 0.057 0.000 2.128 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.391 178.327 175.900 0.060 0.000 1.154 88 Y CA 2.189 60.328 58.100 0.064 0.000 1.149 88 Y CB -0.328 38.160 38.460 0.046 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.828 119.680 120.400 0.180 0.000 2.218 89 D HA -0.153 4.485 4.640 -0.003 0.000 0.204 89 D C 2.363 178.675 176.300 0.020 0.000 0.976 89 D CA 1.514 55.566 54.000 0.088 0.000 0.853 89 D CB -0.395 40.473 40.800 0.114 0.000 0.939 89 D HN 0.504 nan 8.370 nan 0.000 0.481 90 S N -0.580 115.142 115.700 0.037 0.000 2.489 90 S HA 0.003 4.472 4.470 -0.003 0.000 0.228 90 S C 1.030 175.662 174.600 0.053 0.000 0.995 90 S CA -0.050 58.175 58.200 0.042 0.000 0.934 90 S CB -0.155 63.075 63.200 0.050 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 3.042 124.269 121.223 0.007 0.000 2.399 91 L HA 0.376 4.715 4.340 -0.003 0.000 0.266 91 L C 0.565 177.390 176.870 -0.074 0.000 1.114 91 L CA -0.963 53.884 54.840 0.011 0.000 0.804 91 L CB 0.506 42.556 42.059 -0.016 0.000 1.146 91 L HN 0.356 nan 8.230 nan 0.000 0.451 92 D N 1.235 121.598 120.400 -0.063 0.000 2.371 92 D HA 0.057 4.696 4.640 -0.003 0.000 0.242 92 D C 0.766 176.971 176.300 -0.158 0.000 1.218 92 D CA -0.125 53.814 54.000 -0.102 0.000 0.945 92 D CB 1.398 42.131 40.800 -0.111 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.794 123.539 122.820 -0.125 0.000 1.972 93 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 93 A C 2.346 179.848 177.584 -0.138 0.000 1.169 93 A CA 1.276 53.252 52.037 -0.102 0.000 0.635 93 A CB -0.763 18.227 19.000 -0.018 0.000 0.810 93 A HN 0.442 nan 8.150 nan 0.000 0.446 94 V N -0.118 119.646 119.914 -0.249 0.000 2.307 94 V HA -0.232 3.886 4.120 -0.003 0.000 0.245 94 V C 2.582 178.347 176.094 -0.547 0.000 1.045 94 V CA 2.152 64.129 62.300 -0.538 0.000 1.024 94 V CB -0.785 30.575 31.823 -0.771 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.348 119.902 120.500 -0.417 0.000 2.115 95 R HA -0.064 4.274 4.340 -0.003 0.000 0.230 95 R C 2.522 178.696 176.300 -0.210 0.000 1.111 95 R CA 1.000 56.894 56.100 -0.344 0.000 0.976 95 R CB -0.305 29.890 30.300 -0.176 0.000 0.870 95 R HN 0.468 nan 8.270 nan 0.000 0.445 96 R N 0.430 120.810 120.500 -0.201 0.000 2.091 96 R HA -0.126 4.212 4.340 -0.003 0.000 0.238 96 R C 2.334 178.626 176.300 -0.013 0.000 1.136 96 R CA 1.553 57.542 56.100 -0.185 0.000 0.959 96 R CB -0.384 29.658 30.300 -0.430 0.000 0.856 96 R HN 0.205 nan 8.270 nan 0.000 0.437 97 A N 1.129 123.905 122.820 -0.073 0.000 1.902 97 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 97 A C 2.370 179.889 177.584 -0.109 0.000 1.181 97 A CA 1.717 53.746 52.037 -0.013 0.000 0.623 97 A CB -0.663 18.419 19.000 0.137 0.000 0.818 97 A HN 0.420 nan 8.150 nan 0.000 0.443 98 A N -0.602 122.015 122.820 -0.338 0.000 1.908 98 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 98 A C 2.140 179.558 177.584 -0.277 0.000 1.181 98 A CA 1.813 53.514 52.037 -0.559 0.000 0.627 98 A CB -0.589 17.523 19.000 -1.481 0.000 0.818 98 A HN 0.664 nan 8.150 nan 0.000 0.445 99 L N -0.153 121.064 121.223 -0.009 0.000 2.093 99 L HA -0.047 4.292 4.340 -0.003 0.000 0.208 99 L C 2.207 179.160 176.870 0.138 0.000 1.085 99 L CA 1.557 56.561 54.840 0.273 0.000 0.755 99 L CB -0.401 41.893 42.059 0.393 0.000 0.904 99 L HN 0.435 nan 8.230 nan 0.000 0.435 100 I N -0.263 120.383 120.570 0.126 0.000 2.208 100 I HA -0.317 3.852 4.170 -0.003 0.000 0.245 100 I C 2.391 178.556 176.117 0.081 0.000 1.097 100 I CA 1.379 62.730 61.300 0.086 0.000 1.363 100 I CB -0.652 37.387 38.000 0.065 0.000 1.051 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.405 120.131 118.700 0.044 0.000 2.061 101 N HA -0.214 4.524 4.740 -0.003 0.000 0.193 101 N C 1.956 177.533 175.510 0.111 0.000 1.030 101 N CA 1.883 54.974 53.050 0.067 0.000 0.856 101 N CB -0.128 38.386 38.487 0.045 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 M N -0.045 119.566 119.600 0.020 0.000 2.108 102 M HA -0.142 4.337 4.480 -0.003 0.000 0.261 102 M C 2.258 178.510 176.300 -0.080 0.000 1.066 102 M CA 1.149 56.362 55.300 -0.146 0.000 1.107 102 M CB -0.257 32.128 32.600 -0.359 0.000 1.356 102 M HN -0.047 nan 8.290 nan 0.000 0.406 103 V N -0.114 119.793 119.914 -0.011 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.003 0.000 0.247 103 V C 2.126 178.250 176.094 0.050 0.000 1.051 103 V CA 1.832 64.132 62.300 0.000 0.000 1.036 103 V CB -0.779 31.045 31.823 0.001 0.000 0.654 103 V HN 0.345 nan 8.190 nan 0.000 0.451 104 F N 0.638 120.577 119.950 -0.019 0.000 2.091 104 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 104 F C 2.612 178.433 175.800 0.035 0.000 1.103 104 F CA 2.506 60.516 58.000 0.017 0.000 1.228 104 F CB -0.176 38.853 39.000 0.048 0.000 0.984 104 F HN 0.144 nan 8.300 nan 0.000 0.477 105 Q N -0.639 119.333 119.800 0.286 0.000 2.096 105 Q HA -0.119 4.219 4.340 -0.003 0.000 0.197 105 Q C 1.823 177.882 176.000 0.098 0.000 0.964 105 Q CA 1.539 57.480 55.803 0.229 0.000 0.838 105 Q CB 0.031 28.928 28.738 0.264 0.000 0.906 105 Q HN 0.483 nan 8.270 nan 0.000 0.444 106 M N -0.886 118.729 119.600 0.026 0.000 2.331 106 M HA 0.264 4.742 4.480 -0.003 0.000 0.266 106 M C 0.266 176.560 176.300 -0.009 0.000 1.055 106 M CA 0.427 55.735 55.300 0.013 0.000 1.048 106 M CB 1.869 34.452 32.600 -0.028 0.000 1.460 106 M HN 0.291 nan 8.290 nan 0.000 0.519 107 G N 1.201 109.979 108.800 -0.037 0.000 2.758 107 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.686 107 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.686 107 G C -0.060 174.821 174.900 -0.033 0.000 1.389 107 G CA -0.396 44.676 45.100 -0.048 0.000 0.845 107 G HN 0.450 nan 8.290 nan 0.000 0.572 108 E N -0.231 119.947 120.200 -0.035 0.000 2.085 108 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 108 E C 2.713 179.310 176.600 -0.005 0.000 0.994 108 E CA 1.820 58.206 56.400 -0.024 0.000 0.801 108 E CB -0.158 29.524 29.700 -0.030 0.000 0.743 108 E HN 0.589 nan 8.360 nan 0.000 0.453 109 T N 0.303 114.855 114.554 -0.004 0.000 2.746 109 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 109 T C 1.921 176.642 174.700 0.035 0.000 1.039 109 T CA 1.212 63.317 62.100 0.010 0.000 1.142 109 T CB -0.633 68.236 68.868 0.002 0.000 0.866 109 T HN 0.384 nan 8.240 nan 0.000 0.444 110 G N 1.295 110.120 108.800 0.041 0.000 2.459 110 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 110 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 110 G C 1.692 176.690 174.900 0.163 0.000 1.183 110 G CA 1.102 46.256 45.100 0.090 0.000 0.776 110 G HN 0.450 nan 8.290 nan 0.000 0.552 111 V N 1.609 121.567 119.914 0.074 0.000 2.490 111 V HA -0.088 4.030 4.120 -0.003 0.000 0.250 111 V C 3.277 179.454 176.094 0.138 0.000 1.061 111 V CA 1.751 64.085 62.300 0.057 0.000 1.064 111 V CB -0.835 30.947 31.823 -0.068 0.000 0.670 111 V HN 0.481 nan 8.190 nan 0.000 0.461 112 A N 0.756 123.627 122.820 0.085 0.000 2.070 112 A HA -0.061 4.257 4.320 -0.003 0.000 0.220 112 A C 2.253 179.886 177.584 0.081 0.000 1.159 112 A CA 1.597 53.675 52.037 0.068 0.000 0.656 112 A CB -0.856 18.164 19.000 0.034 0.000 0.800 112 A HN 0.560 nan 8.150 nan 0.000 0.453 113 G N -2.382 106.481 108.800 0.105 0.000 2.848 113 G HA2 0.111 4.069 3.960 -0.003 0.000 0.208 113 G HA3 0.111 4.069 3.960 -0.003 0.000 0.208 113 G C 0.545 175.410 174.900 -0.059 0.000 1.152 113 G CA 0.133 45.244 45.100 0.018 0.000 0.789 113 G HN 0.413 nan 8.290 nan 0.000 0.531 114 F N 0.046 119.978 119.950 -0.031 0.000 2.798 114 F HA 0.267 4.793 4.527 -0.002 0.000 0.291 114 F C 1.972 177.750 175.800 -0.037 0.000 1.174 114 F CA -0.986 56.994 58.000 -0.033 0.000 1.392 114 F CB -0.258 38.703 39.000 -0.065 0.000 0.966 114 F HN 0.053 nan 8.300 nan 0.000 0.509 115 C N 0.393 119.735 119.300 0.070 0.000 2.403 115 C HA -0.240 4.218 4.460 -0.003 0.000 0.277 115 C C 2.769 177.772 174.990 0.021 0.000 1.248 115 C CA 1.324 60.364 59.018 0.036 0.000 1.762 115 C CB -0.780 26.966 27.740 0.009 0.000 2.014 115 C HN 0.558 nan 8.230 nan 0.000 0.486 116 N N 0.648 119.352 118.700 0.007 0.000 2.069 116 N HA -0.114 4.624 4.740 -0.003 0.000 0.191 116 N C 1.840 177.359 175.510 0.014 0.000 1.031 116 N CA 1.713 54.763 53.050 -0.000 0.000 0.852 116 N CB -0.461 38.018 38.487 -0.014 0.000 1.018 116 N HN 0.488 nan 8.380 nan 0.000 0.423 117 S N 1.469 117.203 115.700 0.057 0.000 2.368 117 S HA 0.063 4.531 4.470 -0.003 0.000 0.224 117 S C 2.249 176.838 174.600 -0.018 0.000 1.029 117 S CA 0.495 58.725 58.200 0.051 0.000 0.988 117 S CB -0.201 63.094 63.200 0.160 0.000 0.838 117 S HN 0.221 nan 8.310 nan 0.000 0.462 118 L N 0.807 122.031 121.223 0.002 0.000 2.046 118 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 118 L C 2.555 179.405 176.870 -0.033 0.000 1.077 118 L CA 0.863 55.686 54.840 -0.029 0.000 0.747 118 L CB -0.863 41.202 42.059 0.010 0.000 0.896 118 L HN 0.410 nan 8.230 nan 0.000 0.432 119 C N -0.356 118.929 119.300 -0.025 0.000 2.429 119 C HA -0.187 4.272 4.460 -0.003 0.000 0.277 119 C C 2.915 177.864 174.990 -0.069 0.000 1.262 119 C CA 0.852 59.847 59.018 -0.039 0.000 1.733 119 C CB -0.672 27.050 27.740 -0.031 0.000 2.010 119 C HN 0.495 nan 8.230 nan 0.000 0.483 120 M N 0.138 119.695 119.600 -0.072 0.000 2.175 120 M HA -0.109 4.370 4.480 -0.003 0.000 0.264 120 M C 2.091 178.291 176.300 -0.167 0.000 1.063 120 M CA 1.670 56.905 55.300 -0.108 0.000 1.119 120 M CB -0.458 32.098 32.600 -0.072 0.000 1.377 120 M HN 0.363 nan 8.290 nan 0.000 0.415 121 L N -0.301 120.852 121.223 -0.117 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.003 0.000 0.208 121 L C 2.642 179.438 176.870 -0.123 0.000 1.077 121 L CA 1.425 56.222 54.840 -0.071 0.000 0.747 121 L CB -0.703 41.335 42.059 -0.034 0.000 0.896 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N -0.021 119.729 119.800 -0.084 0.000 2.170 122 Q HA -0.249 4.090 4.340 -0.003 0.000 0.203 122 Q C 2.068 177.985 176.000 -0.139 0.000 0.976 122 Q CA 1.470 57.233 55.803 -0.066 0.000 0.858 122 Q CB 0.094 28.810 28.738 -0.036 0.000 0.907 122 Q HN 0.536 nan 8.270 nan 0.000 0.433 123 Q N -0.170 119.513 119.800 -0.195 0.000 2.451 123 Q HA -0.002 4.336 4.340 -0.003 0.000 0.206 123 Q C -0.366 175.396 176.000 -0.397 0.000 0.947 123 Q CA 0.324 55.990 55.803 -0.228 0.000 0.937 123 Q CB 0.400 29.031 28.738 -0.180 0.000 1.025 123 Q HN 0.187 nan 8.270 nan 0.000 0.511 124 K N 0.378 120.366 120.400 -0.687 0.000 3.117 124 K HA -0.197 4.122 4.320 -0.003 0.000 0.269 124 K C -0.814 175.009 176.600 -1.295 0.000 1.098 124 K CA 0.474 55.892 56.287 -1.449 0.000 0.785 124 K CB -1.268 30.714 32.500 -0.863 0.000 1.242 124 K HN 0.264 nan 8.250 nan 0.000 0.491 125 R N 0.232 120.268 120.500 -0.774 0.000 3.171 125 R HA 0.097 4.436 4.340 -0.003 0.000 0.241 125 R C 0.636 176.794 176.300 -0.236 0.000 1.421 125 R CA -0.311 55.538 56.100 -0.419 0.000 1.444 125 R CB -0.138 30.026 30.300 -0.226 0.000 1.247 125 R HN 0.295 nan 8.270 nan 0.000 0.636 126 W N 0.649 121.950 121.300 0.003 0.000 2.358 126 W HA -0.144 4.516 4.660 0.000 0.000 0.303 126 W C 1.246 177.778 176.519 0.021 0.000 1.208 126 W CA 0.345 57.700 57.345 0.017 0.000 1.274 126 W CB 0.055 29.533 29.460 0.029 0.000 1.138 126 W HN 0.378 nan 8.180 nan 0.000 0.515 127 D N 0.251 120.785 120.400 0.223 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.003 0.000 0.198 127 D C 1.824 178.174 176.300 0.085 0.000 0.982 127 D CA 1.429 55.511 54.000 0.136 0.000 0.828 127 D CB -0.434 40.422 40.800 0.093 0.000 0.967 127 D HN 0.241 nan 8.370 nan 0.000 0.464 128 E N 0.422 120.651 120.200 0.047 0.000 2.077 128 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 128 E C 2.113 178.730 176.600 0.028 0.000 0.989 128 E CA 0.976 57.386 56.400 0.017 0.000 0.800 128 E CB -0.096 29.593 29.700 -0.018 0.000 0.746 128 E HN 0.205 nan 8.360 nan 0.000 0.452 129 A N 1.644 124.488 122.820 0.040 0.000 1.883 129 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 129 A C 2.423 180.056 177.584 0.082 0.000 1.186 129 A CA 1.902 53.967 52.037 0.046 0.000 0.624 129 A CB -0.753 18.278 19.000 0.053 0.000 0.822 129 A HN 0.306 nan 8.150 nan 0.000 0.444 130 A N -0.702 122.192 122.820 0.123 0.000 1.902 130 A HA -0.008 4.311 4.320 -0.003 0.000 0.217 130 A C 2.239 179.866 177.584 0.070 0.000 1.181 130 A CA 1.816 53.933 52.037 0.133 0.000 0.623 130 A CB -0.931 18.155 19.000 0.145 0.000 0.818 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 V N 1.044 120.982 119.914 0.040 0.000 2.343 131 V HA -0.266 3.853 4.120 -0.003 0.000 0.247 131 V C 2.488 178.579 176.094 -0.005 0.000 1.051 131 V CA 2.160 64.457 62.300 -0.004 0.000 1.036 131 V CB -0.896 30.926 31.823 -0.002 0.000 0.654 131 V HN 0.749 nan 8.190 nan 0.000 0.451 132 N N 0.077 118.795 118.700 0.029 0.000 2.188 132 N HA -0.105 4.634 4.740 -0.003 0.000 0.184 132 N C 1.884 177.464 175.510 0.116 0.000 1.018 132 N CA 1.174 54.252 53.050 0.046 0.000 0.858 132 N CB -0.026 38.486 38.487 0.042 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.776 122.105 121.223 0.178 0.000 2.131 133 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 133 L C 2.372 179.460 176.870 0.363 0.000 1.092 133 L CA 1.122 56.187 54.840 0.376 0.000 0.759 133 L CB -0.291 41.999 42.059 0.386 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.658 122.181 122.820 0.031 0.000 2.167 134 A HA -0.053 4.266 4.320 -0.003 0.000 0.214 134 A C 1.189 178.641 177.584 -0.219 0.000 1.151 134 A CA 0.440 52.243 52.037 -0.391 0.000 0.735 134 A CB -0.204 18.263 19.000 -0.889 0.000 0.802 134 A HN 0.236 nan 8.150 nan 0.000 0.467 135 K N 1.895 122.282 120.400 -0.023 0.000 2.307 135 K HA 0.262 4.581 4.320 -0.003 0.000 0.240 135 K C -0.651 175.994 176.600 0.074 0.000 1.214 135 K CA 0.198 56.490 56.287 0.009 0.000 1.149 135 K CB -0.105 32.391 32.500 -0.008 0.000 1.668 135 K HN 0.477 nan 8.250 nan 0.000 0.314 136 S N -1.060 114.739 115.700 0.165 0.000 2.547 136 S HA 0.265 4.734 4.470 -0.003 0.000 0.270 136 S C 0.490 175.251 174.600 0.269 0.000 1.150 136 S CA -1.174 57.158 58.200 0.220 0.000 0.850 136 S CB 1.910 65.402 63.200 0.487 0.000 1.118 136 S HN 0.490 nan 8.310 nan 0.000 0.461 137 R N 0.014 120.645 120.500 0.218 0.000 2.091 137 R HA -0.143 4.195 4.340 -0.003 0.000 0.238 137 R C 1.850 178.337 176.300 0.310 0.000 1.136 137 R CA 2.238 58.466 56.100 0.213 0.000 0.959 137 R CB -0.481 29.919 30.300 0.166 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.652 122.098 121.300 0.244 0.000 2.302 138 W HA -0.328 4.331 4.660 -0.002 0.000 0.320 138 W C 1.927 178.584 176.519 0.229 0.000 1.241 138 W CA 2.049 59.552 57.345 0.264 0.000 1.264 138 W CB -1.075 28.626 29.460 0.402 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.600 121.890 120.300 -0.017 0.000 2.181 139 Y HA -0.235 4.313 4.550 -0.003 0.000 0.288 139 Y C 2.419 178.231 175.900 -0.147 0.000 1.146 139 Y CA 2.594 60.523 58.100 -0.285 0.000 1.164 139 Y CB -0.906 37.486 38.460 -0.113 0.000 0.982 139 Y HN -0.015 nan 8.280 nan 0.000 0.515 140 N N -0.289 118.456 118.700 0.076 0.000 2.188 140 N HA -0.156 4.582 4.740 -0.003 0.000 0.184 140 N C 1.541 177.005 175.510 -0.077 0.000 1.018 140 N CA 1.365 54.415 53.050 -0.000 0.000 0.858 140 N CB -0.090 38.454 38.487 0.095 0.000 0.989 140 N HN 0.516 nan 8.380 nan 0.000 0.426 141 Q N -0.160 119.621 119.800 -0.031 0.000 2.212 141 Q HA 0.017 4.355 4.340 -0.003 0.000 0.199 141 Q C 0.685 176.639 176.000 -0.077 0.000 0.950 141 Q CA 0.874 56.663 55.803 -0.025 0.000 0.863 141 Q CB -0.006 28.759 28.738 0.045 0.000 0.944 141 Q HN 0.386 nan 8.270 nan 0.000 0.465 142 T N -1.809 112.656 114.554 -0.149 0.000 3.401 142 T HA 0.328 4.676 4.350 -0.003 0.000 0.341 142 T C -2.436 172.038 174.700 -0.377 0.000 1.674 142 T CA -1.614 60.372 62.100 -0.189 0.000 1.600 142 T CB 1.307 70.130 68.868 -0.073 0.000 0.974 142 T HN -0.129 nan 8.240 nan 0.000 0.672 143 P HA -0.024 nan 4.420 nan 0.000 0.217 143 P C 1.228 178.254 177.300 -0.457 0.000 1.151 143 P CA 0.947 63.638 63.100 -0.682 0.000 0.828 143 P CB 0.104 31.428 31.700 -0.628 0.000 0.788 144 N N -0.414 118.119 118.700 -0.278 0.000 2.106 144 N HA -0.132 4.607 4.740 -0.003 0.000 0.188 144 N C 2.104 177.516 175.510 -0.164 0.000 1.029 144 N CA 0.555 53.491 53.050 -0.189 0.000 0.848 144 N CB -0.269 38.139 38.487 -0.132 0.000 1.007 144 N HN 0.039 nan 8.380 nan 0.000 0.423 145 R N 1.180 121.595 120.500 -0.141 0.000 2.066 145 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 145 R C 2.219 178.471 176.300 -0.081 0.000 1.131 145 R CA 1.345 57.413 56.100 -0.053 0.000 0.955 145 R CB -0.234 30.089 30.300 0.039 0.000 0.851 145 R HN 0.158 nan 8.270 nan 0.000 0.432 146 A N 1.403 124.010 122.820 -0.356 0.000 1.908 146 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 146 A C 2.034 179.488 177.584 -0.215 0.000 1.181 146 A CA 1.787 53.408 52.037 -0.694 0.000 0.627 146 A CB -0.408 17.804 19.000 -1.313 0.000 0.818 146 A HN 0.368 nan 8.150 nan 0.000 0.445 147 K N -0.724 119.592 120.400 -0.140 0.000 2.063 147 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 147 K C 2.346 178.950 176.600 0.007 0.000 1.048 147 K CA 1.586 57.876 56.287 0.004 0.000 0.928 147 K CB -0.201 32.285 32.500 -0.024 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.320 120.790 120.500 -0.050 0.000 2.073 148 R HA -0.097 4.241 4.340 -0.003 0.000 0.234 148 R C 2.321 178.686 176.300 0.109 0.000 1.134 148 R CA 1.302 57.345 56.100 -0.094 0.000 0.952 148 R CB -0.448 29.639 30.300 -0.356 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.401 121.445 119.914 0.215 0.000 2.358 149 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 149 V C 2.248 178.491 176.094 0.249 0.000 1.047 149 V CA 1.596 64.058 62.300 0.269 0.000 1.035 149 V CB -0.347 31.760 31.823 0.473 0.000 0.658 149 V HN 0.277 nan 8.190 nan 0.000 0.452 150 I N -0.139 120.628 120.570 0.328 0.000 2.315 150 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 150 I C 2.507 178.760 176.117 0.227 0.000 1.117 150 I CA 1.650 63.169 61.300 0.366 0.000 1.404 150 I CB -0.593 37.579 38.000 0.287 0.000 1.071 150 I HN 0.292 nan 8.210 nan 0.000 0.419 151 T N 0.116 114.747 114.554 0.127 0.000 2.788 151 T HA -0.154 4.195 4.350 -0.003 0.000 0.268 151 T C 1.884 176.591 174.700 0.011 0.000 1.044 151 T CA 1.946 64.084 62.100 0.063 0.000 1.139 151 T CB -0.265 68.621 68.868 0.029 0.000 0.867 151 T HN 0.387 nan 8.240 nan 0.000 0.454 152 T N 1.522 116.066 114.554 -0.016 0.000 2.777 152 T HA -0.000 4.348 4.350 -0.003 0.000 0.266 152 T C 1.545 176.087 174.700 -0.264 0.000 1.040 152 T CA 0.877 62.863 62.100 -0.190 0.000 1.141 152 T CB -0.430 68.294 68.868 -0.240 0.000 0.868 152 T HN 0.263 nan 8.240 nan 0.000 0.444 153 F N 1.400 121.291 119.950 -0.098 0.000 2.171 153 F HA 0.081 4.607 4.527 -0.001 0.000 0.300 153 F C 2.551 178.239 175.800 -0.188 0.000 1.090 153 F CA 0.616 58.538 58.000 -0.129 0.000 1.293 153 F CB -0.414 38.615 39.000 0.047 0.000 1.013 153 F HN -0.008 nan 8.300 nan 0.000 0.486 154 R N -0.033 120.537 120.500 0.117 0.000 2.075 154 R HA -0.133 4.206 4.340 -0.003 0.000 0.232 154 R C 2.072 178.306 176.300 -0.110 0.000 1.126 154 R CA 2.040 58.190 56.100 0.083 0.000 0.963 154 R CB -0.346 30.020 30.300 0.110 0.000 0.858 154 R HN 0.403 nan 8.270 nan 0.000 0.435 155 T N -4.461 109.990 114.554 -0.171 0.000 3.023 155 T HA 0.198 4.547 4.350 -0.003 0.000 0.249 155 T C 1.303 175.807 174.700 -0.326 0.000 1.050 155 T CA 0.485 62.465 62.100 -0.199 0.000 1.088 155 T CB 0.565 69.363 68.868 -0.116 0.000 0.946 155 T HN 0.376 nan 8.240 nan 0.000 0.480 156 G N 2.032 110.575 108.800 -0.429 0.000 2.179 156 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.257 156 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.257 156 G C 0.234 174.884 174.900 -0.417 0.000 1.010 156 G CA 0.853 45.665 45.100 -0.479 0.000 0.736 156 G HN 1.241 nan 8.290 nan 0.000 0.513 157 T N -4.556 109.782 114.554 -0.360 0.000 2.926 157 T HA 0.580 4.928 4.350 -0.003 0.000 0.289 157 T C 0.467 174.970 174.700 -0.328 0.000 1.054 157 T CA -0.573 61.351 62.100 -0.293 0.000 1.015 157 T CB 1.382 70.186 68.868 -0.106 0.000 1.167 157 T HN 0.285 nan 8.240 nan 0.000 0.526 158 W N 0.286 121.585 121.300 -0.002 0.000 3.400 158 W HA 0.246 4.903 4.660 -0.005 0.000 0.347 158 W C 0.894 177.471 176.519 0.097 0.000 1.218 158 W CA -0.591 56.788 57.345 0.057 0.000 1.837 158 W CB -0.018 29.460 29.460 0.029 0.000 1.067 158 W HN 0.746 nan 8.180 nan 0.000 0.701 159 D N 0.880 121.401 120.400 0.201 0.000 2.158 159 D HA -0.219 4.419 4.640 -0.003 0.000 0.197 159 D C 2.225 178.587 176.300 0.104 0.000 0.995 159 D CA 1.746 55.822 54.000 0.127 0.000 0.846 159 D CB -0.429 40.403 40.800 0.054 0.000 0.941 159 D HN 0.184 nan 8.370 nan 0.000 0.456 160 A N -0.876 122.001 122.820 0.095 0.000 2.168 160 A HA -0.104 4.214 4.320 -0.003 0.000 0.215 160 A C 1.133 178.570 177.584 -0.245 0.000 1.152 160 A CA 0.702 52.687 52.037 -0.087 0.000 0.716 160 A CB -0.438 18.462 19.000 -0.167 0.000 0.794 160 A HN 0.289 nan 8.150 nan 0.000 0.465 161 Y N -0.982 119.389 120.300 0.119 0.000 2.481 161 Y HA 0.201 4.749 4.550 -0.003 0.000 0.247 161 Y C 1.935 177.860 175.900 0.042 0.000 1.151 161 Y CA -0.197 57.955 58.100 0.086 0.000 1.238 161 Y CB 0.269 38.803 38.460 0.122 0.000 1.179 161 Y HN 0.152 nan 8.280 nan 0.000 0.524 162 K N 0.592 121.085 120.400 0.156 0.000 2.009 162 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 162 K C 0.839 177.467 176.600 0.048 0.000 1.049 162 K CA 1.734 58.077 56.287 0.094 0.000 0.929 162 K CB -0.104 32.444 32.500 0.081 0.000 0.714 162 K HN 0.237 nan 8.250 nan 0.000 0.440 163 N N 0.392 119.109 118.700 0.027 0.000 2.383 163 N HA 0.049 4.788 4.740 -0.003 0.000 0.192 163 N C -0.249 175.264 175.510 0.005 0.000 1.141 163 N CA 0.407 53.462 53.050 0.009 0.000 0.851 163 N CB 0.107 38.593 38.487 -0.002 0.000 0.976 163 N HN -0.027 nan 8.380 nan 0.000 0.465 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.074 42.059 0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502