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 1d3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVMTK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.744 176.300 -0.926 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.880 0.000 0.988 1 M CB 0.000 31.728 32.600 -1.453 0.000 1.302 2 N N 1.517 119.751 118.700 -0.776 0.000 3.106 2 N HA 0.445 5.184 4.740 -0.001 0.000 0.253 2 N C -0.156 175.185 175.510 -0.281 0.000 1.506 2 N CA -0.594 52.220 53.050 -0.394 0.000 0.876 2 N CB 0.163 38.595 38.487 -0.091 0.000 1.452 2 N HN 0.618 nan 8.380 nan 0.000 0.542 3 I N -0.188 120.335 120.570 -0.079 0.000 2.194 3 I HA -0.078 4.091 4.170 -0.001 0.000 0.246 3 I C 1.280 177.255 176.117 -0.236 0.000 1.093 3 I CA 1.473 62.674 61.300 -0.166 0.000 1.355 3 I CB -0.654 37.200 38.000 -0.243 0.000 1.046 3 I HN 0.613 nan 8.210 nan 0.000 0.413 4 F N 0.838 120.706 119.950 -0.137 0.000 2.102 4 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 4 F C 2.526 178.373 175.800 0.079 0.000 1.105 4 F CA 1.857 59.813 58.000 -0.073 0.000 1.239 4 F CB -0.613 38.305 39.000 -0.137 0.000 0.991 4 F HN 0.117 nan 8.300 nan 0.000 0.474 5 E N -0.224 120.046 120.200 0.116 0.000 2.150 5 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 5 E C 2.164 178.712 176.600 -0.086 0.000 0.985 5 E CA 1.139 57.537 56.400 -0.003 0.000 0.814 5 E CB -0.231 29.384 29.700 -0.142 0.000 0.752 5 E HN 0.446 nan 8.360 nan 0.000 0.466 6 M N 0.665 120.141 119.600 -0.206 0.000 2.077 6 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 6 M C 2.123 178.344 176.300 -0.132 0.000 1.070 6 M CA 1.459 56.555 55.300 -0.339 0.000 1.125 6 M CB 0.026 32.397 32.600 -0.382 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.043 121.131 121.223 -0.080 0.000 2.131 7 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 7 L C 2.616 179.452 176.870 -0.056 0.000 1.092 7 L CA 1.015 55.811 54.840 -0.074 0.000 0.759 7 L CB -0.565 41.412 42.059 -0.137 0.000 0.903 7 L HN 0.355 nan 8.230 nan 0.000 0.435 8 R N 0.722 121.229 120.500 0.011 0.000 2.120 8 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 8 R C 1.946 178.221 176.300 -0.040 0.000 1.123 8 R CA 1.506 57.548 56.100 -0.097 0.000 0.975 8 R CB -0.469 29.838 30.300 0.012 0.000 0.866 8 R HN 0.268 nan 8.270 nan 0.000 0.446 9 I N 0.378 120.964 120.570 0.026 0.000 2.202 9 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 9 I C 1.457 177.626 176.117 0.087 0.000 1.091 9 I CA 1.616 62.963 61.300 0.079 0.000 1.368 9 I CB -0.236 37.873 38.000 0.181 0.000 1.058 9 I HN 0.163 nan 8.210 nan 0.000 0.410 10 D N 0.213 120.687 120.400 0.124 0.000 2.219 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.205 10 D C 2.041 178.386 176.300 0.075 0.000 0.970 10 D CA 1.004 55.077 54.000 0.121 0.000 0.851 10 D CB 0.006 40.909 40.800 0.171 0.000 0.943 10 D HN 0.314 nan 8.370 nan 0.000 0.488 11 E N -0.312 119.907 120.200 0.032 0.000 2.389 11 E HA 0.223 4.573 4.350 -0.001 0.000 0.199 11 E C 1.307 177.910 176.600 0.005 0.000 0.978 11 E CA 0.479 56.909 56.400 0.050 0.000 0.912 11 E CB 0.841 30.558 29.700 0.029 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.579 110.351 108.800 -0.048 0.000 2.741 12 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.222 12 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.222 12 G C -0.916 173.929 174.900 -0.093 0.000 1.364 12 G CA -0.094 44.962 45.100 -0.072 0.000 0.866 12 G HN 0.190 nan 8.290 nan 0.000 0.555 13 L N -0.035 121.135 121.223 -0.088 0.000 2.476 13 L HA 0.839 5.178 4.340 -0.001 0.000 0.269 13 L C -0.227 176.610 176.870 -0.056 0.000 0.965 13 L CA -0.718 54.084 54.840 -0.062 0.000 0.845 13 L CB 1.658 43.682 42.059 -0.057 0.000 1.259 13 L HN 0.807 nan 8.230 nan 0.000 0.403 14 R N 5.743 126.240 120.500 -0.005 0.000 2.532 14 R HA 0.480 4.820 4.340 -0.001 0.000 0.297 14 R C -0.110 176.258 176.300 0.114 0.000 0.984 14 R CA -0.708 55.392 56.100 -0.000 0.000 0.884 14 R CB 1.949 32.145 30.300 -0.174 0.000 1.182 14 R HN 0.739 nan 8.270 nan 0.000 0.442 15 L N 1.231 122.499 121.223 0.076 0.000 2.592 15 L HA 0.154 4.493 4.340 -0.001 0.000 0.227 15 L C 0.461 177.389 176.870 0.097 0.000 1.127 15 L CA 0.401 55.289 54.840 0.080 0.000 0.884 15 L CB -0.172 41.914 42.059 0.046 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.672 121.151 120.400 0.133 0.000 2.318 16 K HA 0.449 4.768 4.320 -0.001 0.000 0.249 16 K C -0.307 176.421 176.600 0.212 0.000 0.942 16 K CA -0.587 55.778 56.287 0.130 0.000 0.808 16 K CB 1.391 33.949 32.500 0.097 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 4.739 125.394 120.570 0.142 0.000 2.880 17 I HA -0.026 4.143 4.170 -0.001 0.000 0.296 17 I C -0.075 176.196 176.117 0.258 0.000 1.220 17 I CA 0.640 62.022 61.300 0.137 0.000 1.435 17 I CB -0.129 37.890 38.000 0.032 0.000 1.339 17 I HN 0.710 nan 8.210 nan 0.000 0.583 18 Y N 3.715 124.121 120.300 0.177 0.000 2.728 18 Y HA 0.620 5.169 4.550 -0.001 0.000 0.330 18 Y C -1.241 174.768 175.900 0.181 0.000 1.234 18 Y CA -1.536 56.661 58.100 0.162 0.000 1.070 18 Y CB 0.924 39.441 38.460 0.094 0.000 1.300 18 Y HN 0.230 nan 8.280 nan 0.000 0.467 19 K N 2.105 122.642 120.400 0.229 0.000 2.206 19 K HA 0.226 4.545 4.320 -0.001 0.000 0.264 19 K C -1.050 175.624 176.600 0.122 0.000 0.967 19 K CA -0.806 55.489 56.287 0.012 0.000 0.844 19 K CB 1.369 33.822 32.500 -0.077 0.000 1.099 19 K HN 0.837 nan 8.250 nan 0.000 0.441 20 D N 0.650 121.057 120.400 0.013 0.000 2.398 20 D HA -0.076 4.564 4.640 -0.001 0.000 0.264 20 D C 1.215 177.544 176.300 0.048 0.000 1.263 20 D CA -0.172 53.906 54.000 0.129 0.000 1.037 20 D CB 0.006 40.878 40.800 0.120 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -2.976 111.616 114.554 0.063 0.000 2.897 21 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 21 T C 1.026 175.683 174.700 -0.071 0.000 1.084 21 T CA 1.009 63.115 62.100 0.010 0.000 1.123 21 T CB -0.282 68.608 68.868 0.037 0.000 0.865 21 T HN 0.434 nan 8.240 nan 0.000 0.496 22 E N 0.870 120.983 120.200 -0.144 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 22 E C 1.501 177.724 176.600 -0.629 0.000 1.049 22 E CA 0.460 56.650 56.400 -0.351 0.000 0.870 22 E CB 0.137 29.595 29.700 -0.403 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.332 109.874 108.800 -0.431 0.000 2.136 23 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 23 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 23 G C -0.136 174.480 174.900 -0.473 0.000 0.989 23 G CA 0.087 44.951 45.100 -0.393 0.000 0.682 23 G HN 0.289 nan 8.290 nan 0.000 0.522 24 Y N -0.994 119.193 120.300 -0.189 0.000 2.376 24 Y HA 0.585 5.134 4.550 -0.001 0.000 0.325 24 Y C 0.999 176.732 175.900 -0.279 0.000 1.199 24 Y CA -1.389 56.563 58.100 -0.247 0.000 1.206 24 Y CB 0.855 39.240 38.460 -0.125 0.000 1.229 24 Y HN 0.154 nan 8.280 nan 0.000 0.480 25 Y N 1.463 121.822 120.300 0.097 0.000 2.544 25 Y HA 0.165 4.715 4.550 -0.001 0.000 0.330 25 Y C 0.452 176.263 175.900 -0.148 0.000 1.136 25 Y CA 0.385 58.455 58.100 -0.049 0.000 1.417 25 Y CB 0.519 38.969 38.460 -0.017 0.000 1.229 25 Y HN 0.547 nan 8.280 nan 0.000 0.532 26 T N 4.600 119.038 114.554 -0.193 0.000 2.841 26 T HA 0.685 5.034 4.350 -0.001 0.000 0.296 26 T C -1.330 173.101 174.700 -0.448 0.000 1.166 26 T CA -0.724 61.157 62.100 -0.366 0.000 1.007 26 T CB 2.136 70.637 68.868 -0.612 0.000 1.253 26 T HN 0.555 nan 8.240 nan 0.000 0.511 27 I N -0.814 119.680 120.570 -0.128 0.000 3.149 27 I HA 0.561 4.731 4.170 -0.001 0.000 0.310 27 I C 0.427 176.713 176.117 0.283 0.000 1.343 27 I CA 0.395 61.774 61.300 0.132 0.000 0.955 27 I CB 1.527 39.598 38.000 0.119 0.000 1.309 27 I HN 0.937 nan 8.210 nan 0.000 0.478 28 G N 3.930 112.901 108.800 0.285 0.000 2.531 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.274 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.274 28 G C -0.239 174.766 174.900 0.175 0.000 1.159 28 G CA 0.293 45.506 45.100 0.190 0.000 0.969 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.747 123.384 120.570 0.112 0.000 2.417 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.283 29 I C 1.393 177.620 176.117 0.182 0.000 1.121 29 I CA 0.939 62.217 61.300 -0.036 0.000 1.211 29 I CB 0.337 38.000 38.000 -0.561 0.000 1.492 29 I HN 1.830 nan 8.210 nan 0.000 0.522 30 G N 3.051 112.023 108.800 0.286 0.000 2.179 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 30 G C 0.223 175.281 174.900 0.265 0.000 1.010 30 G CA 0.103 45.417 45.100 0.357 0.000 0.736 30 G HN 0.724 nan 8.290 nan 0.000 0.513 31 H N -0.296 118.866 119.070 0.154 0.000 2.934 31 H HA 0.520 5.076 4.556 -0.001 0.000 0.273 31 H C 0.695 176.020 175.328 -0.005 0.000 1.121 31 H CA -0.781 55.302 56.048 0.060 0.000 1.451 31 H CB 0.421 30.237 29.762 0.090 0.000 1.469 31 H HN 0.362 nan 8.280 nan 0.000 0.476 32 L N 5.607 126.554 121.223 -0.460 0.000 2.455 32 L HA 0.055 4.394 4.340 -0.001 0.000 0.272 32 L C -0.203 176.495 176.870 -0.288 0.000 1.174 32 L CA 0.531 55.193 54.840 -0.298 0.000 0.869 32 L CB 0.259 42.154 42.059 -0.274 0.000 1.130 32 L HN 0.877 nan 8.230 nan 0.000 0.474 33 L N 3.017 124.189 121.223 -0.085 0.000 2.269 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.200 33 L C 0.754 177.608 176.870 -0.025 0.000 1.069 33 L CA 0.642 55.479 54.840 -0.005 0.000 0.804 33 L CB 0.097 42.200 42.059 0.072 0.000 0.987 33 L HN 0.791 nan 8.230 nan 0.000 0.468 34 T N -1.857 112.693 114.554 -0.007 0.000 2.886 34 T HA 0.214 4.563 4.350 -0.001 0.000 0.330 34 T C -0.339 174.319 174.700 -0.069 0.000 1.488 34 T CA -0.617 61.467 62.100 -0.027 0.000 1.054 34 T CB 1.621 70.516 68.868 0.044 0.000 1.348 34 T HN -0.029 nan 8.240 nan 0.000 0.489 35 K N 1.021 121.308 120.400 -0.188 0.000 2.379 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 35 K C 1.068 177.664 176.600 -0.007 0.000 1.031 35 K CA -0.037 56.050 56.287 -0.334 0.000 1.037 35 K CB 0.353 32.521 32.500 -0.553 0.000 0.824 35 K HN 0.526 nan 8.250 nan 0.000 0.516 36 S N 1.461 117.188 115.700 0.045 0.000 2.584 36 S HA 0.110 4.579 4.470 -0.001 0.000 0.270 36 S C -1.896 172.822 174.600 0.197 0.000 1.346 36 S CA -1.177 57.084 58.200 0.102 0.000 1.018 36 S CB 0.798 64.043 63.200 0.075 0.000 0.899 36 S HN -0.134 nan 8.310 nan 0.000 0.542 37 P HA 0.140 nan 4.420 nan 0.000 0.240 37 P C 0.069 177.546 177.300 0.296 0.000 1.190 37 P CA 0.245 63.457 63.100 0.186 0.000 0.781 37 P CB 0.049 31.812 31.700 0.106 0.000 0.931 38 S N 0.372 116.205 115.700 0.223 0.000 2.474 38 S HA 0.150 4.619 4.470 -0.001 0.000 0.276 38 S C 1.082 175.711 174.600 0.048 0.000 1.227 38 S CA -0.623 57.661 58.200 0.141 0.000 1.050 38 S CB 0.018 63.255 63.200 0.062 0.000 0.939 38 S HN -0.133 nan 8.310 nan 0.000 0.490 39 L N 6.055 127.230 121.223 -0.079 0.000 2.201 39 L HA 0.017 4.356 4.340 -0.001 0.000 0.212 39 L C 1.746 178.447 176.870 -0.281 0.000 1.105 39 L CA 1.733 56.307 54.840 -0.443 0.000 0.775 39 L CB -0.625 41.273 42.059 -0.268 0.000 0.913 39 L HN 0.684 nan 8.230 nan 0.000 0.440 40 N N 0.022 118.644 118.700 -0.129 0.000 2.207 40 N HA -0.049 4.690 4.740 -0.001 0.000 0.182 40 N C 1.868 177.331 175.510 -0.079 0.000 1.020 40 N CA 1.275 54.272 53.050 -0.089 0.000 0.858 40 N CB -0.331 38.130 38.487 -0.044 0.000 0.991 40 N HN 0.452 nan 8.380 nan 0.000 0.427 41 A N 1.505 124.293 122.820 -0.054 0.000 1.948 41 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 41 A C 2.405 179.958 177.584 -0.051 0.000 1.177 41 A CA 2.025 54.045 52.037 -0.029 0.000 0.636 41 A CB -0.721 18.284 19.000 0.009 0.000 0.815 41 A HN 0.341 nan 8.150 nan 0.000 0.449 42 A N -0.503 122.244 122.820 -0.121 0.000 1.898 42 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 42 A C 2.112 179.625 177.584 -0.118 0.000 1.181 42 A CA 1.865 53.812 52.037 -0.151 0.000 0.620 42 A CB -0.406 18.325 19.000 -0.447 0.000 0.819 42 A HN 0.517 nan 8.150 nan 0.000 0.442 43 K N -0.328 119.988 120.400 -0.139 0.000 2.097 43 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 43 K C 2.457 179.028 176.600 -0.049 0.000 1.049 43 K CA 1.355 57.589 56.287 -0.089 0.000 0.933 43 K CB -0.179 32.270 32.500 -0.084 0.000 0.717 43 K HN 0.479 nan 8.250 nan 0.000 0.442 44 S N 0.804 116.477 115.700 -0.045 0.000 2.368 44 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 44 S C 1.796 176.388 174.600 -0.013 0.000 1.030 44 S CA 1.209 59.394 58.200 -0.025 0.000 0.999 44 S CB -0.122 63.065 63.200 -0.022 0.000 0.844 44 S HN 0.194 nan 8.310 nan 0.000 0.459 45 E N 0.879 121.074 120.200 -0.008 0.000 2.106 45 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 45 E C 2.059 178.672 176.600 0.021 0.000 0.984 45 E CA 0.752 57.160 56.400 0.013 0.000 0.806 45 E CB -0.648 29.066 29.700 0.024 0.000 0.750 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 L N 2.048 123.277 121.223 0.009 0.000 1.989 46 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 46 L C 1.546 178.413 176.870 -0.006 0.000 1.071 46 L CA 2.021 56.864 54.840 0.006 0.000 0.749 46 L CB -0.706 41.350 42.059 -0.005 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.318 120.077 120.400 -0.009 0.000 2.123 47 D HA -0.248 4.392 4.640 -0.001 0.000 0.196 47 D C 2.157 178.452 176.300 -0.007 0.000 0.992 47 D CA 1.649 55.644 54.000 -0.010 0.000 0.833 47 D CB -0.108 40.685 40.800 -0.011 0.000 0.954 47 D HN 0.449 nan 8.370 nan 0.000 0.455 48 K N 0.704 121.102 120.400 -0.004 0.000 2.097 48 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 48 K C 1.919 178.518 176.600 -0.001 0.000 1.049 48 K CA 1.338 57.625 56.287 -0.001 0.000 0.933 48 K CB -0.030 32.472 32.500 0.004 0.000 0.717 48 K HN 0.026 nan 8.250 nan 0.000 0.442 49 A N 0.703 123.521 122.820 -0.004 0.000 1.968 49 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 49 A C 1.909 179.471 177.584 -0.037 0.000 1.169 49 A CA 1.021 53.045 52.037 -0.021 0.000 0.638 49 A CB -0.228 18.743 19.000 -0.048 0.000 0.812 49 A HN 0.310 nan 8.150 nan 0.000 0.446 50 I N -1.569 118.982 120.570 -0.031 0.000 3.035 50 I HA 0.144 4.313 4.170 -0.001 0.000 0.271 50 I C 1.738 177.847 176.117 -0.014 0.000 1.190 50 I CA 1.213 62.498 61.300 -0.026 0.000 1.472 50 I CB -1.162 36.825 38.000 -0.022 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 2.784 111.577 108.800 -0.011 0.000 2.142 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 51 G C 0.345 175.242 174.900 -0.006 0.000 1.015 51 G CA 0.407 45.503 45.100 -0.007 0.000 0.716 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -2.152 118.345 120.500 -0.007 0.000 2.741 52 R HA 0.457 4.796 4.340 -0.001 0.000 0.276 52 R C -1.237 175.060 176.300 -0.006 0.000 1.028 52 R CA -0.939 55.158 56.100 -0.005 0.000 0.865 52 R CB 0.122 30.419 30.300 -0.004 0.000 1.268 52 R HN 0.029 nan 8.270 nan 0.000 0.475 53 N N 0.570 119.267 118.700 -0.006 0.000 2.415 53 N HA 0.072 4.811 4.740 -0.001 0.000 0.250 53 N C 0.549 176.055 175.510 -0.006 0.000 1.127 53 N CA 0.321 53.367 53.050 -0.007 0.000 0.945 53 N CB 1.291 39.775 38.487 -0.006 0.000 1.196 53 N HN 0.666 nan 8.380 nan 0.000 0.499 54 T N -0.119 114.431 114.554 -0.007 0.000 3.040 54 T HA 0.079 4.428 4.350 -0.001 0.000 0.252 54 T C 0.752 175.449 174.700 -0.005 0.000 1.064 54 T CA -0.111 61.986 62.100 -0.005 0.000 1.110 54 T CB -0.062 68.803 68.868 -0.004 0.000 0.921 54 T HN 0.479 nan 8.240 nan 0.000 0.480 55 N N 1.150 119.844 118.700 -0.010 0.000 2.758 55 N HA -0.141 4.598 4.740 -0.001 0.000 0.248 55 N C 0.935 176.439 175.510 -0.010 0.000 1.076 55 N CA 1.327 54.370 53.050 -0.011 0.000 0.696 55 N CB -1.659 36.825 38.487 -0.006 0.000 0.979 55 N HN 1.111 nan 8.380 nan 0.000 0.550 56 G N -2.547 106.244 108.800 -0.015 0.000 2.186 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.266 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.266 56 G C 0.094 175.002 174.900 0.014 0.000 0.982 56 G CA 0.704 45.797 45.100 -0.011 0.000 0.670 56 G HN 0.793 nan 8.290 nan 0.000 0.533 57 V N 1.337 121.260 119.914 0.015 0.000 2.914 57 V HA 0.910 5.029 4.120 -0.001 0.000 0.314 57 V C 0.302 176.410 176.094 0.022 0.000 1.084 57 V CA -0.109 62.207 62.300 0.026 0.000 0.963 57 V CB 2.068 33.905 31.823 0.023 0.000 1.025 57 V HN 0.726 nan 8.190 nan 0.000 0.432 58 M N 2.125 121.743 119.600 0.029 0.000 2.664 58 M HA 0.757 5.237 4.480 -0.001 0.000 0.279 58 M C -0.567 175.748 176.300 0.024 0.000 1.275 58 M CA -0.444 54.870 55.300 0.023 0.000 0.829 58 M CB 2.457 35.072 32.600 0.024 0.000 1.727 58 M HN 0.655 nan 8.290 nan 0.000 0.459 59 T N -1.667 112.899 114.554 0.019 0.000 2.912 59 T HA 0.371 4.720 4.350 -0.001 0.000 0.280 59 T C 0.664 175.379 174.700 0.024 0.000 0.989 59 T CA -0.537 61.574 62.100 0.019 0.000 0.995 59 T CB 1.822 70.698 68.868 0.013 0.000 1.077 59 T HN 0.964 nan 8.240 nan 0.000 0.531 60 K N 0.197 120.610 120.400 0.022 0.000 2.032 60 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 60 K C 1.529 178.149 176.600 0.034 0.000 1.048 60 K CA 2.077 58.380 56.287 0.026 0.000 0.927 60 K CB -0.434 32.077 32.500 0.018 0.000 0.712 60 K HN 0.641 nan 8.250 nan 0.000 0.441 61 D N 0.575 120.991 120.400 0.026 0.000 2.104 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 61 D C 1.753 178.072 176.300 0.032 0.000 0.994 61 D CA 1.399 55.414 54.000 0.026 0.000 0.830 61 D CB -0.035 40.773 40.800 0.014 0.000 0.959 61 D HN 0.371 nan 8.370 nan 0.000 0.452 62 E N 0.276 120.491 120.200 0.025 0.000 2.077 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 62 E C 2.128 178.750 176.600 0.035 0.000 0.989 62 E CA 0.981 57.393 56.400 0.020 0.000 0.800 62 E CB -0.115 29.590 29.700 0.009 0.000 0.746 62 E HN 0.220 nan 8.360 nan 0.000 0.452 63 A N 1.526 124.375 122.820 0.049 0.000 1.883 63 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 63 A C 1.971 179.640 177.584 0.142 0.000 1.186 63 A CA 1.730 53.813 52.037 0.077 0.000 0.624 63 A CB -0.493 18.547 19.000 0.067 0.000 0.822 63 A HN 0.170 nan 8.150 nan 0.000 0.444 64 E N -0.762 119.522 120.200 0.139 0.000 2.110 64 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 64 E C 2.085 178.807 176.600 0.202 0.000 0.988 64 E CA 1.408 57.935 56.400 0.212 0.000 0.804 64 E CB -0.071 29.706 29.700 0.129 0.000 0.745 64 E HN 0.670 nan 8.360 nan 0.000 0.458 65 K N 0.738 121.208 120.400 0.118 0.000 2.025 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 65 K C 2.029 178.695 176.600 0.110 0.000 1.049 65 K CA 0.937 57.276 56.287 0.087 0.000 0.933 65 K CB -0.026 32.498 32.500 0.041 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.328 121.604 121.223 0.088 0.000 2.083 66 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 66 L C 2.435 179.464 176.870 0.265 0.000 1.083 66 L CA 0.912 55.789 54.840 0.061 0.000 0.752 66 L CB -0.542 41.438 42.059 -0.132 0.000 0.899 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 F N 1.434 121.481 119.950 0.163 0.000 2.102 67 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 67 F C 2.439 178.432 175.800 0.322 0.000 1.105 67 F CA 1.410 59.577 58.000 0.278 0.000 1.239 67 F CB -0.590 38.562 39.000 0.254 0.000 0.991 67 F HN 0.100 nan 8.300 nan 0.000 0.474 68 N N 0.462 119.308 118.700 0.244 0.000 2.149 68 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 68 N C 1.831 177.429 175.510 0.147 0.000 1.019 68 N CA 1.589 54.742 53.050 0.172 0.000 0.857 68 N CB -0.338 38.203 38.487 0.091 0.000 0.997 68 N HN 0.548 nan 8.380 nan 0.000 0.426 69 Q N 0.322 120.208 119.800 0.144 0.000 2.079 69 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 69 Q C 1.170 177.248 176.000 0.130 0.000 0.974 69 Q CA 0.996 56.867 55.803 0.114 0.000 0.840 69 Q CB 0.051 28.845 28.738 0.094 0.000 0.898 69 Q HN 0.286 nan 8.270 nan 0.000 0.430 70 D N -0.078 120.450 120.400 0.213 0.000 2.117 70 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 70 D C 1.954 178.386 176.300 0.219 0.000 0.987 70 D CA 0.855 54.986 54.000 0.218 0.000 0.829 70 D CB -0.124 40.877 40.800 0.334 0.000 0.961 70 D HN 0.037 nan 8.370 nan 0.000 0.460 71 V N 1.007 121.032 119.914 0.184 0.000 2.295 71 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 71 V C 2.129 178.216 176.094 -0.011 0.000 1.049 71 V CA 1.810 64.103 62.300 -0.010 0.000 1.024 71 V CB -0.456 31.051 31.823 -0.527 0.000 0.648 71 V HN 0.074 nan 8.190 nan 0.000 0.447 72 D N 0.158 120.571 120.400 0.021 0.000 2.116 72 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 72 D C 2.142 178.448 176.300 0.011 0.000 0.998 72 D CA 1.725 55.740 54.000 0.025 0.000 0.836 72 D CB -0.223 40.608 40.800 0.051 0.000 0.951 72 D HN 0.381 nan 8.370 nan 0.000 0.449 73 A N 0.348 123.183 122.820 0.024 0.000 1.933 73 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 73 A C 2.338 179.913 177.584 -0.016 0.000 1.175 73 A CA 2.332 54.370 52.037 0.003 0.000 0.628 73 A CB -0.959 18.045 19.000 0.006 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 A N -0.584 122.238 122.820 0.005 0.000 1.902 74 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 74 A C 2.226 179.777 177.584 -0.055 0.000 1.181 74 A CA 1.801 53.838 52.037 -0.001 0.000 0.623 74 A CB -0.942 18.114 19.000 0.093 0.000 0.818 74 A HN 0.398 nan 8.150 nan 0.000 0.443 75 V N -0.149 119.725 119.914 -0.065 0.000 2.343 75 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 75 V C 2.631 178.626 176.094 -0.163 0.000 1.051 75 V CA 2.283 64.498 62.300 -0.141 0.000 1.036 75 V CB -0.773 30.997 31.823 -0.089 0.000 0.654 75 V HN 0.524 nan 8.190 nan 0.000 0.451 76 R N -0.100 120.345 120.500 -0.091 0.000 2.115 76 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 76 R C 2.420 178.670 176.300 -0.083 0.000 1.100 76 R CA 1.148 57.200 56.100 -0.079 0.000 0.980 76 R CB -0.620 29.654 30.300 -0.042 0.000 0.875 76 R HN 0.593 nan 8.270 nan 0.000 0.445 77 G N 0.980 109.734 108.800 -0.078 0.000 2.402 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 77 G C 1.415 176.258 174.900 -0.094 0.000 1.162 77 G CA 0.372 45.429 45.100 -0.071 0.000 0.777 77 G HN 0.143 nan 8.290 nan 0.000 0.539 78 I N 0.479 120.964 120.570 -0.142 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 78 I C 2.617 178.622 176.117 -0.188 0.000 1.085 78 I CA 0.904 62.090 61.300 -0.190 0.000 1.347 78 I CB -0.117 37.662 38.000 -0.367 0.000 1.044 78 I HN 0.132 nan 8.210 nan 0.000 0.408 79 L N -0.214 120.882 121.223 -0.212 0.000 2.201 79 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 79 L C 2.345 179.170 176.870 -0.074 0.000 1.105 79 L CA 1.044 55.797 54.840 -0.144 0.000 0.775 79 L CB -0.542 41.442 42.059 -0.125 0.000 0.913 79 L HN 0.146 nan 8.230 nan 0.000 0.440 80 R N -0.212 120.248 120.500 -0.067 0.000 2.297 80 R HA 0.052 4.391 4.340 -0.001 0.000 0.197 80 R C 0.562 176.842 176.300 -0.033 0.000 0.943 80 R CA -0.085 55.991 56.100 -0.040 0.000 1.038 80 R CB -0.154 30.124 30.300 -0.037 0.000 0.957 80 R HN 0.261 nan 8.270 nan 0.000 0.484 81 N N 0.717 119.393 118.700 -0.040 0.000 2.419 81 N HA 0.091 4.830 4.740 -0.001 0.000 0.264 81 N C 0.359 175.862 175.510 -0.012 0.000 1.031 81 N CA 0.072 53.106 53.050 -0.026 0.000 0.951 81 N CB 1.750 40.220 38.487 -0.028 0.000 1.101 81 N HN 0.000 nan 8.380 nan 0.000 0.488 82 A N 4.055 126.872 122.820 -0.005 0.000 2.121 82 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 82 A C 1.746 179.335 177.584 0.008 0.000 1.154 82 A CA 1.296 53.334 52.037 0.002 0.000 0.679 82 A CB 0.062 19.063 19.000 0.002 0.000 0.795 82 A HN 0.710 nan 8.150 nan 0.000 0.458 83 K N -0.801 119.604 120.400 0.008 0.000 2.276 83 K HA 0.324 4.643 4.320 -0.001 0.000 0.198 83 K C 1.548 178.162 176.600 0.023 0.000 1.052 83 K CA 0.380 56.676 56.287 0.015 0.000 0.984 83 K CB -0.022 32.488 32.500 0.016 0.000 0.836 83 K HN 0.429 nan 8.250 nan 0.000 0.490 84 L N 0.420 121.653 121.223 0.017 0.000 2.127 84 L HA 0.050 4.389 4.340 -0.001 0.000 0.203 84 L C 2.312 179.217 176.870 0.059 0.000 1.080 84 L CA 0.769 55.627 54.840 0.030 0.000 0.768 84 L CB -0.299 41.759 42.059 -0.001 0.000 0.924 84 L HN 0.068 nan 8.230 nan 0.000 0.444 85 K N 0.792 121.210 120.400 0.030 0.000 2.059 85 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 85 K C -0.622 176.049 176.600 0.120 0.000 1.050 85 K CA 1.905 58.227 56.287 0.057 0.000 0.927 85 K CB -0.763 31.750 32.500 0.022 0.000 0.714 85 K HN 0.177 nan 8.250 nan 0.000 0.447 86 P HA -0.092 nan 4.420 nan 0.000 0.219 86 P C 1.372 178.728 177.300 0.094 0.000 1.150 86 P CA 0.896 64.042 63.100 0.077 0.000 0.814 86 P CB 0.031 31.758 31.700 0.046 0.000 0.787 87 V N -0.832 119.145 119.914 0.105 0.000 2.270 87 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 87 V C 2.475 178.666 176.094 0.162 0.000 1.043 87 V CA 1.736 64.102 62.300 0.112 0.000 1.014 87 V CB -1.642 30.237 31.823 0.094 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.482 121.813 120.300 0.052 0.000 2.207 88 Y HA -0.276 4.273 4.550 -0.003 0.000 0.287 88 Y C 2.326 178.258 175.900 0.053 0.000 1.156 88 Y CA 2.087 60.222 58.100 0.058 0.000 1.182 88 Y CB -0.315 38.169 38.460 0.040 0.000 0.979 88 Y HN 0.314 nan 8.280 nan 0.000 0.521 89 D N -1.009 119.512 120.400 0.202 0.000 2.178 89 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 89 D C 2.314 178.630 176.300 0.028 0.000 0.974 89 D CA 1.531 55.592 54.000 0.102 0.000 0.841 89 D CB -0.376 40.495 40.800 0.119 0.000 0.953 89 D HN 0.472 nan 8.370 nan 0.000 0.478 90 S N -0.690 115.037 115.700 0.045 0.000 2.562 90 S HA 0.055 4.524 4.470 -0.001 0.000 0.221 90 S C 0.924 175.556 174.600 0.054 0.000 0.975 90 S CA -0.184 58.042 58.200 0.044 0.000 0.918 90 S CB -0.116 63.116 63.200 0.053 0.000 0.772 90 S HN 0.067 nan 8.310 nan 0.000 0.531 91 L N 2.287 123.515 121.223 0.008 0.000 2.399 91 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 91 L C 0.193 177.024 176.870 -0.065 0.000 1.089 91 L CA -1.011 53.841 54.840 0.020 0.000 0.802 91 L CB 0.744 42.796 42.059 -0.012 0.000 1.180 91 L HN 0.321 nan 8.230 nan 0.000 0.454 92 D N 0.220 120.585 120.400 -0.058 0.000 2.377 92 D HA 0.284 4.923 4.640 -0.001 0.000 0.245 92 D C 0.882 177.085 176.300 -0.161 0.000 1.196 92 D CA -0.117 53.823 54.000 -0.100 0.000 0.962 92 D CB 0.997 41.733 40.800 -0.107 0.000 1.127 92 D HN 0.543 nan 8.370 nan 0.000 0.471 93 A N 0.477 123.217 122.820 -0.133 0.000 1.908 93 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 93 A C 2.130 179.617 177.584 -0.163 0.000 1.181 93 A CA 1.689 53.656 52.037 -0.116 0.000 0.627 93 A CB -1.098 17.882 19.000 -0.033 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 V N -0.181 119.570 119.914 -0.270 0.000 2.270 94 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 94 V C 2.588 178.365 176.094 -0.528 0.000 1.043 94 V CA 2.188 64.162 62.300 -0.544 0.000 1.014 94 V CB -0.826 30.544 31.823 -0.755 0.000 0.645 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.326 119.929 120.500 -0.407 0.000 2.120 95 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 95 R C 2.518 178.689 176.300 -0.214 0.000 1.123 95 R CA 1.250 57.153 56.100 -0.329 0.000 0.975 95 R CB -0.337 29.859 30.300 -0.174 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.271 120.651 120.500 -0.201 0.000 2.096 96 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 96 R C 2.323 178.600 176.300 -0.038 0.000 1.127 96 R CA 1.395 57.396 56.100 -0.166 0.000 0.968 96 R CB -0.326 29.744 30.300 -0.384 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.440 97 A N 1.044 123.798 122.820 -0.109 0.000 1.940 97 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 97 A C 2.334 179.830 177.584 -0.147 0.000 1.176 97 A CA 1.755 53.759 52.037 -0.056 0.000 0.631 97 A CB -0.621 18.420 19.000 0.069 0.000 0.814 97 A HN 0.422 nan 8.150 nan 0.000 0.446 98 A N -0.680 121.920 122.820 -0.367 0.000 1.902 98 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 98 A C 2.112 179.516 177.584 -0.300 0.000 1.181 98 A CA 1.710 53.401 52.037 -0.577 0.000 0.623 98 A CB -0.539 17.503 19.000 -1.595 0.000 0.818 98 A HN 0.651 nan 8.150 nan 0.000 0.443 99 L N -0.170 121.030 121.223 -0.038 0.000 2.093 99 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 99 L C 2.162 179.106 176.870 0.123 0.000 1.085 99 L CA 1.440 56.425 54.840 0.242 0.000 0.755 99 L CB -0.375 41.894 42.059 0.350 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.360 120.272 120.570 0.103 0.000 2.226 100 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 100 I C 2.376 178.538 176.117 0.074 0.000 1.100 100 I CA 1.344 62.690 61.300 0.076 0.000 1.374 100 I CB -0.577 37.455 38.000 0.054 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.319 120.038 118.700 0.032 0.000 2.061 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 101 N C 1.962 177.546 175.510 0.124 0.000 1.030 101 N CA 1.869 54.954 53.050 0.058 0.000 0.856 101 N CB -0.139 38.373 38.487 0.042 0.000 1.023 101 N HN 0.279 nan 8.380 nan 0.000 0.424 102 M N -0.056 119.572 119.600 0.048 0.000 2.117 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 102 M C 2.197 178.467 176.300 -0.050 0.000 1.065 102 M CA 1.067 56.319 55.300 -0.080 0.000 1.114 102 M CB -0.118 32.317 32.600 -0.275 0.000 1.361 102 M HN -0.039 nan 8.290 nan 0.000 0.408 103 V N -0.227 119.688 119.914 0.002 0.000 2.343 103 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 103 V C 2.065 178.205 176.094 0.077 0.000 1.051 103 V CA 1.890 64.196 62.300 0.010 0.000 1.036 103 V CB -0.761 31.064 31.823 0.003 0.000 0.654 103 V HN 0.394 nan 8.190 nan 0.000 0.451 104 F N 0.423 120.364 119.950 -0.015 0.000 2.171 104 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 104 F C 2.574 178.396 175.800 0.035 0.000 1.090 104 F CA 2.291 60.302 58.000 0.019 0.000 1.293 104 F CB -0.039 38.991 39.000 0.050 0.000 1.013 104 F HN 0.122 nan 8.300 nan 0.000 0.486 105 Q N -0.036 119.956 119.800 0.319 0.000 2.187 105 Q HA -0.132 4.208 4.340 -0.001 0.000 0.199 105 Q C 1.882 177.941 176.000 0.098 0.000 0.957 105 Q CA 1.597 57.545 55.803 0.242 0.000 0.857 105 Q CB 0.029 28.934 28.738 0.278 0.000 0.929 105 Q HN 0.636 nan 8.270 nan 0.000 0.453 106 M N -2.822 116.794 119.600 0.028 0.000 2.300 106 M HA 0.388 4.867 4.480 -0.001 0.000 0.313 106 M C 0.336 176.621 176.300 -0.025 0.000 0.988 106 M CA 0.531 55.829 55.300 -0.002 0.000 1.012 106 M CB 1.479 34.064 32.600 -0.024 0.000 1.586 106 M HN 0.050 nan 8.290 nan 0.000 0.562 107 G N 2.681 111.453 108.800 -0.046 0.000 2.722 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G C 0.010 174.884 174.900 -0.042 0.000 1.282 107 G CA 0.159 45.227 45.100 -0.053 0.000 0.817 107 G HN 0.716 nan 8.290 nan 0.000 0.605 108 E N 0.012 120.187 120.200 -0.042 0.000 2.085 108 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 108 E C 2.272 178.862 176.600 -0.017 0.000 0.994 108 E CA 2.232 58.611 56.400 -0.035 0.000 0.801 108 E CB -0.308 29.369 29.700 -0.039 0.000 0.743 108 E HN 0.621 nan 8.360 nan 0.000 0.453 109 T N 0.139 114.686 114.554 -0.011 0.000 2.746 109 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 109 T C 1.768 176.488 174.700 0.035 0.000 1.039 109 T CA 1.228 63.332 62.100 0.007 0.000 1.142 109 T CB -0.683 68.185 68.868 0.000 0.000 0.866 109 T HN 0.460 nan 8.240 nan 0.000 0.444 110 G N 1.200 110.021 108.800 0.036 0.000 2.446 110 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 110 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 110 G C 1.700 176.691 174.900 0.150 0.000 1.168 110 G CA 1.012 46.166 45.100 0.090 0.000 0.771 110 G HN 0.441 nan 8.290 nan 0.000 0.551 111 V N 1.577 121.499 119.914 0.014 0.000 2.358 111 V HA -0.071 4.048 4.120 -0.001 0.000 0.246 111 V C 3.302 179.432 176.094 0.060 0.000 1.047 111 V CA 1.785 64.035 62.300 -0.083 0.000 1.035 111 V CB -0.832 30.879 31.823 -0.186 0.000 0.658 111 V HN 0.470 nan 8.190 nan 0.000 0.452 112 A N 0.679 123.530 122.820 0.052 0.000 2.131 112 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 112 A C 2.255 179.899 177.584 0.100 0.000 1.158 112 A CA 1.653 53.724 52.037 0.058 0.000 0.665 112 A CB -0.921 18.095 19.000 0.027 0.000 0.795 112 A HN 0.565 nan 8.150 nan 0.000 0.460 113 G N -2.013 106.881 108.800 0.156 0.000 2.679 113 G HA2 0.093 4.053 3.960 -0.001 0.000 0.212 113 G HA3 0.093 4.053 3.960 -0.001 0.000 0.212 113 G C 0.359 175.321 174.900 0.104 0.000 1.137 113 G CA 0.056 45.227 45.100 0.118 0.000 0.787 113 G HN 0.381 nan 8.290 nan 0.000 0.534 114 F N 2.046 121.974 119.950 -0.037 0.000 2.871 114 F HA 0.258 4.783 4.527 -0.003 0.000 0.317 114 F C 1.947 177.725 175.800 -0.038 0.000 1.193 114 F CA -0.568 57.411 58.000 -0.036 0.000 1.311 114 F CB -0.327 38.635 39.000 -0.063 0.000 1.380 114 F HN -0.082 nan 8.300 nan 0.000 0.557 115 T N -0.484 114.119 114.554 0.083 0.000 2.624 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 115 T C 2.040 176.757 174.700 0.029 0.000 1.041 115 T CA 1.909 64.035 62.100 0.044 0.000 1.159 115 T CB -0.093 68.782 68.868 0.011 0.000 0.863 115 T HN 0.365 nan 8.240 nan 0.000 0.434 116 N N 0.998 119.708 118.700 0.017 0.000 2.166 116 N HA -0.038 4.702 4.740 -0.001 0.000 0.186 116 N C 2.180 177.698 175.510 0.013 0.000 1.019 116 N CA 1.111 54.163 53.050 0.005 0.000 0.856 116 N CB -0.476 38.005 38.487 -0.010 0.000 0.993 116 N HN 0.314 nan 8.380 nan 0.000 0.426 117 S N 1.387 117.119 115.700 0.054 0.000 2.368 117 S HA 0.066 4.535 4.470 -0.001 0.000 0.224 117 S C 2.199 176.785 174.600 -0.024 0.000 1.029 117 S CA 0.459 58.681 58.200 0.036 0.000 0.988 117 S CB -0.212 63.062 63.200 0.124 0.000 0.838 117 S HN 0.224 nan 8.310 nan 0.000 0.462 118 L N 1.151 122.377 121.223 0.004 0.000 2.012 118 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 118 L C 2.759 179.611 176.870 -0.030 0.000 1.073 118 L CA 1.462 56.288 54.840 -0.023 0.000 0.748 118 L CB -0.464 41.602 42.059 0.012 0.000 0.891 118 L HN 0.266 nan 8.230 nan 0.000 0.431 119 R N 0.067 120.553 120.500 -0.022 0.000 2.096 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 119 R C 2.316 178.576 176.300 -0.067 0.000 1.127 119 R CA 1.439 57.518 56.100 -0.036 0.000 0.968 119 R CB -0.124 30.159 30.300 -0.028 0.000 0.861 119 R HN 0.287 nan 8.270 nan 0.000 0.440 120 M N 0.220 119.777 119.600 -0.070 0.000 2.175 120 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 120 M C 2.087 178.293 176.300 -0.157 0.000 1.063 120 M CA 1.420 56.656 55.300 -0.106 0.000 1.119 120 M CB 0.008 32.563 32.600 -0.075 0.000 1.377 120 M HN 0.204 nan 8.290 nan 0.000 0.415 121 L N -0.658 120.499 121.223 -0.110 0.000 2.093 121 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 121 L C 2.500 179.303 176.870 -0.112 0.000 1.085 121 L CA 1.222 56.019 54.840 -0.071 0.000 0.755 121 L CB -0.573 41.463 42.059 -0.039 0.000 0.904 121 L HN 0.372 nan 8.230 nan 0.000 0.435 122 Q N -0.071 119.684 119.800 -0.076 0.000 2.181 122 Q HA -0.239 4.101 4.340 -0.001 0.000 0.205 122 Q C 1.952 177.872 176.000 -0.133 0.000 0.980 122 Q CA 1.413 57.180 55.803 -0.061 0.000 0.862 122 Q CB 0.132 28.848 28.738 -0.037 0.000 0.905 122 Q HN 0.539 nan 8.270 nan 0.000 0.429 123 Q N -0.293 119.391 119.800 -0.194 0.000 2.403 123 Q HA 0.016 4.356 4.340 -0.001 0.000 0.203 123 Q C -0.454 175.312 176.000 -0.390 0.000 0.932 123 Q CA 0.257 55.925 55.803 -0.226 0.000 0.945 123 Q CB 0.485 29.114 28.738 -0.182 0.000 1.045 123 Q HN 0.223 nan 8.270 nan 0.000 0.511 124 K N 0.369 120.359 120.400 -0.684 0.000 3.192 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.278 124 K C -0.657 175.131 176.600 -1.353 0.000 1.164 124 K CA 0.486 55.901 56.287 -1.454 0.000 0.816 124 K CB -1.417 30.531 32.500 -0.921 0.000 1.256 124 K HN 0.231 nan 8.250 nan 0.000 0.497 125 R N 0.471 120.490 120.500 -0.801 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.708 176.861 176.300 -0.244 0.000 1.421 125 R CA -0.357 55.483 56.100 -0.435 0.000 1.444 125 R CB -0.187 29.971 30.300 -0.237 0.000 1.247 125 R HN 0.286 nan 8.270 nan 0.000 0.636 126 W N 0.871 122.170 121.300 -0.001 0.000 2.332 126 W HA -0.205 4.455 4.660 0.000 0.000 0.321 126 W C 1.260 177.790 176.519 0.017 0.000 1.219 126 W CA 0.565 57.917 57.345 0.013 0.000 1.277 126 W CB -0.152 29.325 29.460 0.030 0.000 1.161 126 W HN 0.353 nan 8.180 nan 0.000 0.476 127 D N 0.236 120.766 120.400 0.216 0.000 2.117 127 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 127 D C 1.819 178.168 176.300 0.081 0.000 0.987 127 D CA 1.702 55.780 54.000 0.131 0.000 0.829 127 D CB -0.562 40.292 40.800 0.090 0.000 0.961 127 D HN 0.332 nan 8.370 nan 0.000 0.460 128 E N 0.572 120.797 120.200 0.043 0.000 2.106 128 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 128 E C 2.101 178.715 176.600 0.024 0.000 0.984 128 E CA 1.007 57.416 56.400 0.015 0.000 0.806 128 E CB -0.113 29.576 29.700 -0.019 0.000 0.750 128 E HN 0.228 nan 8.360 nan 0.000 0.458 129 A N 1.683 124.525 122.820 0.036 0.000 1.930 129 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 129 A C 2.430 180.056 177.584 0.071 0.000 1.175 129 A CA 1.522 53.579 52.037 0.033 0.000 0.627 129 A CB -0.618 18.395 19.000 0.022 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.624 122.261 122.820 0.110 0.000 1.933 130 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 130 A C 2.234 179.856 177.584 0.064 0.000 1.175 130 A CA 1.764 53.877 52.037 0.126 0.000 0.628 130 A CB -0.819 18.267 19.000 0.143 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.444 131 V N 0.888 120.823 119.914 0.036 0.000 2.270 131 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 131 V C 2.512 178.599 176.094 -0.011 0.000 1.043 131 V CA 2.127 64.422 62.300 -0.008 0.000 1.014 131 V CB -0.830 30.990 31.823 -0.004 0.000 0.645 131 V HN 0.749 nan 8.190 nan 0.000 0.447 132 N N 0.110 118.823 118.700 0.021 0.000 2.104 132 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 132 N C 1.905 177.474 175.510 0.099 0.000 1.024 132 N CA 1.525 54.597 53.050 0.036 0.000 0.853 132 N CB -0.101 38.407 38.487 0.036 0.000 1.008 132 N HN 0.415 nan 8.380 nan 0.000 0.424 133 L N 0.886 122.205 121.223 0.161 0.000 2.079 133 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 133 L C 2.539 179.599 176.870 0.317 0.000 1.081 133 L CA 1.241 56.294 54.840 0.354 0.000 0.752 133 L CB -0.409 41.907 42.059 0.429 0.000 0.896 133 L HN 0.174 nan 8.230 nan 0.000 0.433 134 A N -0.388 122.435 122.820 0.005 0.000 2.121 134 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 134 A C 1.268 178.685 177.584 -0.280 0.000 1.154 134 A CA 0.920 52.681 52.037 -0.460 0.000 0.679 134 A CB -0.328 18.216 19.000 -0.759 0.000 0.795 134 A HN 0.292 nan 8.150 nan 0.000 0.458 135 K N 1.680 122.044 120.400 -0.059 0.000 2.333 135 K HA 0.290 4.610 4.320 -0.001 0.000 0.241 135 K C -0.688 175.945 176.600 0.056 0.000 1.193 135 K CA 0.235 56.513 56.287 -0.014 0.000 1.142 135 K CB 0.012 32.497 32.500 -0.024 0.000 1.731 135 K HN 0.474 nan 8.250 nan 0.000 0.344 136 S N -0.860 114.931 115.700 0.151 0.000 2.547 136 S HA 0.267 4.736 4.470 -0.001 0.000 0.270 136 S C 0.484 175.248 174.600 0.273 0.000 1.150 136 S CA -1.186 57.138 58.200 0.208 0.000 0.850 136 S CB 1.883 65.338 63.200 0.424 0.000 1.118 136 S HN 0.523 nan 8.310 nan 0.000 0.461 137 R N 0.079 120.712 120.500 0.221 0.000 2.091 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 137 R C 1.904 178.385 176.300 0.302 0.000 1.136 137 R CA 2.227 58.455 56.100 0.213 0.000 0.959 137 R CB -0.536 29.868 30.300 0.173 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.668 122.098 121.300 0.216 0.000 2.302 138 W HA -0.339 4.321 4.660 0.000 0.000 0.320 138 W C 1.892 178.544 176.519 0.222 0.000 1.241 138 W CA 2.108 59.597 57.345 0.240 0.000 1.264 138 W CB -1.019 28.662 29.460 0.369 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.483 139 Y N 1.503 121.792 120.300 -0.020 0.000 2.200 139 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.223 178.022 175.900 -0.167 0.000 1.137 139 Y CA 2.712 60.614 58.100 -0.330 0.000 1.163 139 Y CB -1.016 37.376 38.460 -0.114 0.000 0.988 139 Y HN 0.041 nan 8.280 nan 0.000 0.518 140 N N -0.524 118.247 118.700 0.118 0.000 2.223 140 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 140 N C 1.643 177.112 175.510 -0.069 0.000 1.016 140 N CA 1.462 54.525 53.050 0.022 0.000 0.863 140 N CB -0.068 38.487 38.487 0.113 0.000 0.983 140 N HN 0.387 nan 8.380 nan 0.000 0.429 141 Q N -0.554 119.228 119.800 -0.030 0.000 2.163 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.431 176.376 176.000 -0.092 0.000 0.954 141 Q CA 1.027 56.812 55.803 -0.031 0.000 0.851 141 Q CB 0.132 28.896 28.738 0.043 0.000 0.928 141 Q HN 0.427 nan 8.270 nan 0.000 0.459 142 T N -1.661 112.789 114.554 -0.172 0.000 3.410 142 T HA 0.300 4.649 4.350 -0.001 0.000 0.328 142 T C -2.366 172.096 174.700 -0.396 0.000 1.567 142 T CA -1.594 60.385 62.100 -0.200 0.000 1.626 142 T CB 1.361 70.174 68.868 -0.091 0.000 0.939 142 T HN -0.120 nan 8.240 nan 0.000 0.656 143 P HA -0.068 nan 4.420 nan 0.000 0.217 143 P C 1.294 178.307 177.300 -0.479 0.000 1.150 143 P CA 0.987 63.659 63.100 -0.714 0.000 0.832 143 P CB 0.212 31.559 31.700 -0.588 0.000 0.787 144 N N -0.225 118.301 118.700 -0.290 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 144 N C 1.989 177.389 175.510 -0.184 0.000 1.023 144 N CA 0.905 53.834 53.050 -0.203 0.000 0.852 144 N CB -0.621 37.781 38.487 -0.142 0.000 0.998 144 N HN 0.188 nan 8.380 nan 0.000 0.424 145 R N 0.884 121.284 120.500 -0.166 0.000 2.073 145 R HA 0.040 4.379 4.340 -0.001 0.000 0.229 145 R C 2.031 178.268 176.300 -0.106 0.000 1.120 145 R CA 1.207 57.259 56.100 -0.080 0.000 0.967 145 R CB -0.180 30.131 30.300 0.018 0.000 0.862 145 R HN 0.130 nan 8.270 nan 0.000 0.436 146 A N 1.686 124.283 122.820 -0.371 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 146 A C 1.986 179.450 177.584 -0.200 0.000 1.181 146 A CA 1.696 53.329 52.037 -0.674 0.000 0.627 146 A CB -0.404 17.794 19.000 -1.337 0.000 0.818 146 A HN 0.354 nan 8.150 nan 0.000 0.445 147 K N -0.639 119.673 120.400 -0.147 0.000 2.063 147 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 147 K C 2.293 178.889 176.600 -0.005 0.000 1.048 147 K CA 1.579 57.865 56.287 -0.003 0.000 0.928 147 K CB -0.242 32.233 32.500 -0.042 0.000 0.713 147 K HN 0.433 nan 8.250 nan 0.000 0.442 148 R N 0.551 121.007 120.500 -0.073 0.000 2.081 148 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 148 R C 2.391 178.733 176.300 0.070 0.000 1.131 148 R CA 1.240 57.266 56.100 -0.123 0.000 0.960 148 R CB -0.451 29.595 30.300 -0.423 0.000 0.856 148 R HN 0.004 nan 8.270 nan 0.000 0.436 149 V N 1.378 121.400 119.914 0.181 0.000 2.358 149 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 149 V C 2.246 178.482 176.094 0.237 0.000 1.047 149 V CA 1.680 64.124 62.300 0.240 0.000 1.035 149 V CB -0.375 31.710 31.823 0.437 0.000 0.658 149 V HN 0.273 nan 8.190 nan 0.000 0.452 150 I N -0.062 120.718 120.570 0.349 0.000 2.226 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 150 I C 2.524 178.791 176.117 0.250 0.000 1.100 150 I CA 1.830 63.371 61.300 0.402 0.000 1.374 150 I CB -0.625 37.571 38.000 0.327 0.000 1.057 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N -0.072 114.564 114.554 0.136 0.000 2.788 151 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 151 T C 1.898 176.609 174.700 0.017 0.000 1.044 151 T CA 1.884 64.026 62.100 0.069 0.000 1.139 151 T CB -0.241 68.645 68.868 0.031 0.000 0.867 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.331 115.880 114.554 -0.008 0.000 2.746 152 T HA 0.002 4.352 4.350 -0.001 0.000 0.267 152 T C 1.566 176.126 174.700 -0.233 0.000 1.039 152 T CA 1.045 63.046 62.100 -0.165 0.000 1.142 152 T CB -0.472 68.271 68.868 -0.209 0.000 0.866 152 T HN 0.395 nan 8.240 nan 0.000 0.444 153 F N 0.841 120.735 119.950 -0.095 0.000 2.206 153 F HA 0.057 4.584 4.527 -0.001 0.000 0.298 153 F C 2.798 178.466 175.800 -0.219 0.000 1.090 153 F CA 0.652 58.564 58.000 -0.146 0.000 1.323 153 F CB -0.068 38.955 39.000 0.038 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.178 120.757 120.500 0.133 0.000 2.073 154 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 154 R C 2.184 178.413 176.300 -0.118 0.000 1.134 154 R CA 2.067 58.214 56.100 0.077 0.000 0.952 154 R CB -0.501 29.866 30.300 0.110 0.000 0.850 154 R HN 0.339 nan 8.270 nan 0.000 0.433 155 T N -4.078 110.386 114.554 -0.151 0.000 3.037 155 T HA 0.157 4.506 4.350 -0.001 0.000 0.251 155 T C 1.298 175.816 174.700 -0.303 0.000 1.079 155 T CA 0.577 62.565 62.100 -0.187 0.000 1.067 155 T CB 0.598 69.401 68.868 -0.108 0.000 0.948 155 T HN 0.416 nan 8.240 nan 0.000 0.496 156 G N 1.810 110.362 108.800 -0.414 0.000 2.187 156 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.261 156 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.261 156 G C 0.293 174.959 174.900 -0.391 0.000 1.000 156 G CA 1.009 45.838 45.100 -0.452 0.000 0.718 156 G HN 1.233 nan 8.290 nan 0.000 0.519 157 T N -4.982 109.372 114.554 -0.334 0.000 2.858 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 157 T C 0.411 174.925 174.700 -0.311 0.000 1.052 157 T CA -0.420 61.510 62.100 -0.283 0.000 1.009 157 T CB 1.290 70.098 68.868 -0.099 0.000 1.241 157 T HN 0.258 nan 8.240 nan 0.000 0.542 158 W N 0.149 121.450 121.300 0.000 0.000 3.330 158 W HA 0.249 4.909 4.660 -0.001 0.000 0.348 158 W C 0.856 177.435 176.519 0.100 0.000 1.205 158 W CA -0.562 56.818 57.345 0.058 0.000 1.841 158 W CB 0.179 29.652 29.460 0.022 0.000 1.084 158 W HN 0.705 nan 8.180 nan 0.000 0.665 159 D N 0.765 121.287 120.400 0.203 0.000 2.228 159 D HA -0.206 4.433 4.640 -0.001 0.000 0.203 159 D C 2.143 178.517 176.300 0.124 0.000 0.988 159 D CA 1.508 55.594 54.000 0.143 0.000 0.864 159 D CB -0.493 40.349 40.800 0.069 0.000 0.928 159 D HN 0.216 nan 8.370 nan 0.000 0.469 160 A N -0.606 122.289 122.820 0.125 0.000 2.168 160 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 160 A C 1.104 178.591 177.584 -0.162 0.000 1.152 160 A CA 0.579 52.589 52.037 -0.045 0.000 0.716 160 A CB -0.399 18.528 19.000 -0.122 0.000 0.794 160 A HN 0.243 nan 8.150 nan 0.000 0.465 161 Y N -0.263 120.106 120.300 0.115 0.000 2.531 161 Y HA 0.266 4.816 4.550 -0.001 0.000 0.249 161 Y C 0.878 176.811 175.900 0.055 0.000 1.168 161 Y CA -0.219 57.935 58.100 0.090 0.000 1.226 161 Y CB 0.320 38.858 38.460 0.131 0.000 1.177 161 Y HN 0.121 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.099 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