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 3dn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.741 176.300 -0.932 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.730 32.600 -1.451 0.000 1.302 2 N N 1.754 119.961 118.700 -0.821 0.000 3.179 2 N HA 0.436 5.175 4.740 -0.001 0.000 0.250 2 N C -0.182 175.160 175.510 -0.281 0.000 1.507 2 N CA -0.670 52.145 53.050 -0.390 0.000 0.883 2 N CB 0.153 38.592 38.487 -0.080 0.000 1.435 2 N HN 0.528 nan 8.380 nan 0.000 0.532 3 I N -0.239 120.294 120.570 -0.060 0.000 2.264 3 I HA 0.009 4.178 4.170 -0.001 0.000 0.248 3 I C 1.135 177.104 176.117 -0.247 0.000 1.111 3 I CA 1.399 62.606 61.300 -0.154 0.000 1.382 3 I CB -0.559 37.309 38.000 -0.220 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 0.979 120.863 119.950 -0.110 0.000 2.075 4 F HA -0.164 4.362 4.527 -0.001 0.000 0.297 4 F C 2.525 178.379 175.800 0.089 0.000 1.113 4 F CA 1.887 59.888 58.000 0.001 0.000 1.218 4 F CB -0.793 38.185 39.000 -0.035 0.000 0.984 4 F HN 0.097 nan 8.300 nan 0.000 0.472 5 E N -0.130 120.131 120.200 0.103 0.000 2.110 5 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 5 E C 2.202 178.736 176.600 -0.110 0.000 0.988 5 E CA 1.266 57.648 56.400 -0.029 0.000 0.804 5 E CB -0.287 29.325 29.700 -0.147 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.703 120.154 119.600 -0.248 0.000 2.067 6 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 6 M C 2.137 178.344 176.300 -0.154 0.000 1.069 6 M CA 1.552 56.620 55.300 -0.386 0.000 1.117 6 M CB -0.005 32.301 32.600 -0.490 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.301 120.861 121.223 -0.102 0.000 2.141 7 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 7 L C 2.624 179.420 176.870 -0.123 0.000 1.094 7 L CA 0.833 55.607 54.840 -0.109 0.000 0.763 7 L CB -0.580 41.354 42.059 -0.208 0.000 0.908 7 L HN 0.327 nan 8.230 nan 0.000 0.437 8 R N 0.990 121.437 120.500 -0.089 0.000 2.091 8 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 8 R C 1.984 178.238 176.300 -0.076 0.000 1.136 8 R CA 1.736 57.733 56.100 -0.172 0.000 0.959 8 R CB -0.644 29.605 30.300 -0.085 0.000 0.856 8 R HN 0.275 nan 8.270 nan 0.000 0.437 9 I N 0.453 121.022 120.570 -0.001 0.000 2.179 9 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 9 I C 1.506 177.667 176.117 0.074 0.000 1.088 9 I CA 1.716 63.054 61.300 0.063 0.000 1.357 9 I CB -0.333 37.776 38.000 0.181 0.000 1.051 9 I HN 0.191 nan 8.210 nan 0.000 0.409 10 D N 0.265 120.731 120.400 0.110 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 2.071 178.420 176.300 0.080 0.000 0.969 10 D CA 1.029 55.103 54.000 0.123 0.000 0.842 10 D CB -0.050 40.858 40.800 0.179 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.047 120.172 120.200 0.033 0.000 2.364 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.196 11 E C 1.363 177.972 176.600 0.015 0.000 0.990 11 E CA 0.457 56.895 56.400 0.063 0.000 0.886 11 E CB 0.726 30.468 29.700 0.071 0.000 0.866 11 E HN 0.181 nan 8.360 nan 0.000 0.493 12 G N 1.613 110.384 108.800 -0.048 0.000 2.750 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G C -0.916 173.919 174.900 -0.108 0.000 1.367 12 G CA -0.105 44.946 45.100 -0.082 0.000 0.871 12 G HN 0.191 nan 8.290 nan 0.000 0.560 13 L N -0.146 121.010 121.223 -0.111 0.000 2.439 13 L HA 0.869 5.208 4.340 -0.001 0.000 0.270 13 L C -0.168 176.644 176.870 -0.096 0.000 0.972 13 L CA -0.608 54.179 54.840 -0.088 0.000 0.836 13 L CB 1.695 43.707 42.059 -0.078 0.000 1.255 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.285 125.745 120.500 -0.067 0.000 2.574 14 R HA 0.500 4.839 4.340 -0.001 0.000 0.288 14 R C -0.054 176.290 176.300 0.075 0.000 1.004 14 R CA -0.698 55.361 56.100 -0.069 0.000 0.895 14 R CB 1.928 32.039 30.300 -0.315 0.000 1.191 14 R HN 0.707 nan 8.270 nan 0.000 0.444 15 L N 1.574 122.831 121.223 0.056 0.000 2.607 15 L HA 0.214 4.553 4.340 -0.001 0.000 0.228 15 L C 0.026 176.951 176.870 0.092 0.000 1.123 15 L CA 0.680 55.563 54.840 0.072 0.000 0.890 15 L CB -0.060 42.022 42.059 0.038 0.000 1.103 15 L HN 0.343 nan 8.230 nan 0.000 0.468 16 K N 0.356 120.829 120.400 0.121 0.000 2.267 16 K HA 0.492 4.811 4.320 -0.001 0.000 0.246 16 K C -0.420 176.310 176.600 0.217 0.000 0.954 16 K CA -0.898 55.465 56.287 0.127 0.000 0.824 16 K CB 2.607 35.164 32.500 0.094 0.000 1.167 16 K HN -0.126 nan 8.250 nan 0.000 0.431 17 I N 3.478 124.143 120.570 0.159 0.000 2.821 17 I HA -0.133 4.036 4.170 -0.001 0.000 0.294 17 I C -0.255 176.026 176.117 0.273 0.000 1.210 17 I CA 0.528 61.925 61.300 0.162 0.000 1.430 17 I CB -0.388 37.643 38.000 0.052 0.000 1.356 17 I HN 0.551 nan 8.210 nan 0.000 0.563 18 Y N 4.709 125.108 120.300 0.165 0.000 2.638 18 Y HA 0.665 5.214 4.550 -0.001 0.000 0.339 18 Y C -1.056 174.944 175.900 0.166 0.000 1.084 18 Y CA -1.696 56.495 58.100 0.151 0.000 1.068 18 Y CB 0.885 39.399 38.460 0.090 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.480 19 K N 2.245 122.739 120.400 0.157 0.000 2.183 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.274 19 K C -0.813 175.829 176.600 0.069 0.000 1.009 19 K CA -0.815 55.451 56.287 -0.035 0.000 0.888 19 K CB 0.993 33.428 32.500 -0.109 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.727 121.106 120.400 -0.035 0.000 2.356 20 D HA -0.088 4.552 4.640 -0.001 0.000 0.258 20 D C 1.174 177.496 176.300 0.036 0.000 1.279 20 D CA -0.130 53.920 54.000 0.082 0.000 1.016 20 D CB -0.038 40.800 40.800 0.063 0.000 1.107 20 D HN 0.557 nan 8.370 nan 0.000 0.544 21 T N -3.287 111.300 114.554 0.055 0.000 2.929 21 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 21 T C 1.064 175.720 174.700 -0.073 0.000 1.085 21 T CA 0.867 62.974 62.100 0.012 0.000 1.125 21 T CB -0.237 68.659 68.868 0.047 0.000 0.874 21 T HN 0.385 nan 8.240 nan 0.000 0.494 22 E N 0.889 120.997 120.200 -0.154 0.000 2.479 22 E HA 0.259 4.608 4.350 -0.001 0.000 0.193 22 E C 1.556 177.767 176.600 -0.648 0.000 1.049 22 E CA 0.523 56.701 56.400 -0.370 0.000 0.870 22 E CB 0.179 29.637 29.700 -0.403 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.183 109.724 108.800 -0.432 0.000 2.141 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.242 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.242 23 G C -0.352 174.302 174.900 -0.409 0.000 0.982 23 G CA -0.154 44.712 45.100 -0.390 0.000 0.662 23 G HN 0.122 nan 8.290 nan 0.000 0.527 24 Y N -0.106 120.082 120.300 -0.186 0.000 2.323 24 Y HA 0.629 5.178 4.550 -0.002 0.000 0.331 24 Y C 0.763 176.516 175.900 -0.245 0.000 1.092 24 Y CA -2.169 55.798 58.100 -0.222 0.000 1.150 24 Y CB 0.464 38.854 38.460 -0.116 0.000 1.200 24 Y HN 0.169 nan 8.280 nan 0.000 0.472 25 Y N 1.568 121.916 120.300 0.079 0.000 2.717 25 Y HA 0.237 4.786 4.550 -0.002 0.000 0.330 25 Y C 0.718 176.537 175.900 -0.134 0.000 1.217 25 Y CA 0.370 58.442 58.100 -0.047 0.000 1.506 25 Y CB 0.094 38.544 38.460 -0.017 0.000 1.268 25 Y HN 0.500 nan 8.280 nan 0.000 0.561 26 T N 4.467 118.932 114.554 -0.148 0.000 2.843 26 T HA 0.694 5.043 4.350 -0.001 0.000 0.302 26 T C -1.249 173.218 174.700 -0.389 0.000 1.232 26 T CA -0.714 61.176 62.100 -0.349 0.000 1.009 26 T CB 2.027 70.525 68.868 -0.616 0.000 1.254 26 T HN 0.518 nan 8.240 nan 0.000 0.504 27 I N -0.229 120.302 120.570 -0.065 0.000 3.102 27 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 27 I C 0.640 176.950 176.117 0.323 0.000 1.246 27 I CA 0.316 61.732 61.300 0.193 0.000 0.979 27 I CB 1.686 39.779 38.000 0.156 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.578 113.568 108.800 0.317 0.000 2.561 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.289 28 G C -0.064 174.952 174.900 0.193 0.000 1.169 28 G CA 0.348 45.571 45.100 0.205 0.000 0.980 28 G HN 0.717 nan 8.290 nan 0.000 0.550 29 I N 2.781 123.422 120.570 0.118 0.000 2.325 29 I HA 0.464 4.633 4.170 -0.001 0.000 0.285 29 I C 1.429 177.686 176.117 0.233 0.000 1.128 29 I CA 0.713 61.993 61.300 -0.034 0.000 1.261 29 I CB 0.142 37.772 38.000 -0.617 0.000 1.529 29 I HN 1.731 nan 8.210 nan 0.000 0.557 30 G N 2.909 111.920 108.800 0.351 0.000 2.249 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.273 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.273 30 G C 0.169 175.257 174.900 0.314 0.000 1.036 30 G CA 0.093 45.439 45.100 0.410 0.000 0.824 30 G HN 0.785 nan 8.290 nan 0.000 0.504 31 H N -0.343 118.838 119.070 0.185 0.000 3.004 31 H HA 0.488 5.044 4.556 -0.001 0.000 0.267 31 H C 0.748 176.073 175.328 -0.006 0.000 1.165 31 H CA -0.886 55.207 56.048 0.075 0.000 1.450 31 H CB 0.281 30.107 29.762 0.107 0.000 1.488 31 H HN 0.331 nan 8.280 nan 0.000 0.478 32 L N 5.741 126.728 121.223 -0.393 0.000 2.513 32 L HA 0.015 4.354 4.340 -0.001 0.000 0.272 32 L C -0.042 176.612 176.870 -0.360 0.000 1.187 32 L CA 0.565 55.227 54.840 -0.296 0.000 0.895 32 L CB 0.159 42.074 42.059 -0.242 0.000 1.147 32 L HN 0.861 nan 8.230 nan 0.000 0.483 33 L N 3.155 124.306 121.223 -0.120 0.000 2.221 33 L HA 0.227 4.566 4.340 -0.001 0.000 0.202 33 L C 0.818 177.663 176.870 -0.042 0.000 1.074 33 L CA 0.802 55.629 54.840 -0.023 0.000 0.795 33 L CB -0.085 42.012 42.059 0.064 0.000 0.960 33 L HN 0.806 nan 8.230 nan 0.000 0.458 34 T N -1.962 112.568 114.554 -0.040 0.000 2.907 34 T HA 0.161 4.510 4.350 -0.001 0.000 0.344 34 T C -0.493 174.123 174.700 -0.141 0.000 1.675 34 T CA -0.660 61.400 62.100 -0.067 0.000 1.076 34 T CB 1.331 70.201 68.868 0.005 0.000 1.483 34 T HN -0.015 nan 8.240 nan 0.000 0.487 35 K N 1.095 121.318 120.400 -0.295 0.000 2.404 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.194 35 K C 0.873 177.385 176.600 -0.146 0.000 1.023 35 K CA -0.075 55.869 56.287 -0.573 0.000 1.094 35 K CB 0.335 32.356 32.500 -0.798 0.000 0.841 35 K HN 0.454 nan 8.250 nan 0.000 0.523 36 S N 2.334 118.021 115.700 -0.023 0.000 2.549 36 S HA 0.077 4.546 4.470 -0.001 0.000 0.283 36 S C -1.529 173.174 174.600 0.172 0.000 1.320 36 S CA -1.339 56.901 58.200 0.066 0.000 1.058 36 S CB 0.704 63.938 63.200 0.058 0.000 0.882 36 S HN 0.047 nan 8.310 nan 0.000 0.498 37 P HA 0.060 nan 4.420 nan 0.000 0.245 37 P C 0.083 177.566 177.300 0.304 0.000 1.212 37 P CA 0.100 63.312 63.100 0.187 0.000 0.774 37 P CB -0.062 31.701 31.700 0.105 0.000 0.999 38 S N 0.577 116.414 115.700 0.229 0.000 2.439 38 S HA 0.160 4.629 4.470 -0.001 0.000 0.282 38 S C 1.095 175.719 174.600 0.041 0.000 1.170 38 S CA -0.732 57.549 58.200 0.136 0.000 1.054 38 S CB 0.061 63.297 63.200 0.059 0.000 0.956 38 S HN -0.114 nan 8.310 nan 0.000 0.490 39 L N 6.125 127.288 121.223 -0.100 0.000 2.083 39 L HA -0.028 4.311 4.340 -0.001 0.000 0.209 39 L C 1.927 178.621 176.870 -0.293 0.000 1.083 39 L CA 1.855 56.394 54.840 -0.502 0.000 0.752 39 L CB -0.847 41.001 42.059 -0.353 0.000 0.899 39 L HN 0.679 nan 8.230 nan 0.000 0.433 40 N N 0.135 118.755 118.700 -0.134 0.000 2.166 40 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 40 N C 1.833 177.299 175.510 -0.073 0.000 1.019 40 N CA 1.498 54.496 53.050 -0.087 0.000 0.856 40 N CB -0.362 38.098 38.487 -0.045 0.000 0.993 40 N HN 0.537 nan 8.380 nan 0.000 0.426 41 A N 1.053 123.839 122.820 -0.055 0.000 1.902 41 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 41 A C 2.391 179.949 177.584 -0.043 0.000 1.181 41 A CA 1.899 53.918 52.037 -0.029 0.000 0.623 41 A CB -0.774 18.229 19.000 0.004 0.000 0.818 41 A HN 0.316 nan 8.150 nan 0.000 0.443 42 A N -0.435 122.329 122.820 -0.092 0.000 1.902 42 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 42 A C 2.175 179.706 177.584 -0.089 0.000 1.181 42 A CA 1.889 53.866 52.037 -0.100 0.000 0.623 42 A CB -0.446 18.386 19.000 -0.280 0.000 0.818 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 K N -0.085 120.242 120.400 -0.122 0.000 2.097 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 43 K C 2.251 178.827 176.600 -0.039 0.000 1.049 43 K CA 1.529 57.770 56.287 -0.078 0.000 0.933 43 K CB -0.191 32.258 32.500 -0.084 0.000 0.717 43 K HN 0.457 nan 8.250 nan 0.000 0.442 44 S N 1.175 116.853 115.700 -0.036 0.000 2.356 44 S HA -0.103 4.367 4.470 -0.001 0.000 0.223 44 S C 1.606 176.203 174.600 -0.006 0.000 1.032 44 S CA 1.053 59.241 58.200 -0.019 0.000 1.005 44 S CB -0.128 63.062 63.200 -0.017 0.000 0.867 44 S HN 0.332 nan 8.310 nan 0.000 0.449 45 E N 1.006 121.205 120.200 -0.001 0.000 2.085 45 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 45 E C 2.103 178.726 176.600 0.038 0.000 0.994 45 E CA 0.640 57.053 56.400 0.022 0.000 0.801 45 E CB -0.554 29.162 29.700 0.027 0.000 0.743 45 E HN 0.339 nan 8.360 nan 0.000 0.453 46 L N 1.988 123.228 121.223 0.028 0.000 1.994 46 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 46 L C 1.569 178.442 176.870 0.006 0.000 1.071 46 L CA 2.004 56.860 54.840 0.025 0.000 0.745 46 L CB -0.698 41.370 42.059 0.015 0.000 0.892 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.217 120.183 120.400 -0.000 0.000 2.133 47 D HA -0.266 4.373 4.640 -0.001 0.000 0.195 47 D C 2.147 178.446 176.300 -0.001 0.000 0.997 47 D CA 1.716 55.714 54.000 -0.003 0.000 0.840 47 D CB -0.164 40.633 40.800 -0.006 0.000 0.947 47 D HN 0.437 nan 8.370 nan 0.000 0.452 48 K N 0.536 120.938 120.400 0.003 0.000 2.057 48 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 48 K C 1.976 178.580 176.600 0.006 0.000 1.049 48 K CA 1.331 57.622 56.287 0.006 0.000 0.931 48 K CB -0.039 32.467 32.500 0.010 0.000 0.714 48 K HN 0.049 nan 8.250 nan 0.000 0.440 49 A N 1.066 123.891 122.820 0.009 0.000 1.898 49 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 49 A C 1.978 179.542 177.584 -0.033 0.000 1.181 49 A CA 1.127 53.158 52.037 -0.011 0.000 0.620 49 A CB -0.297 18.684 19.000 -0.032 0.000 0.819 49 A HN 0.302 nan 8.150 nan 0.000 0.442 50 I N -1.409 119.144 120.570 -0.029 0.000 2.703 50 I HA 0.085 4.254 4.170 -0.001 0.000 0.259 50 I C 1.800 177.910 176.117 -0.012 0.000 1.151 50 I CA 1.439 62.725 61.300 -0.025 0.000 1.470 50 I CB -1.444 36.544 38.000 -0.019 0.000 1.112 50 I HN 0.528 nan 8.210 nan 0.000 0.437 51 G N 2.770 111.565 108.800 -0.008 0.000 2.142 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.225 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.225 51 G C 0.312 175.210 174.900 -0.003 0.000 1.015 51 G CA 0.406 45.504 45.100 -0.004 0.000 0.716 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -2.065 118.433 120.500 -0.004 0.000 2.716 52 R HA 0.564 4.904 4.340 -0.001 0.000 0.271 52 R C -1.116 175.182 176.300 -0.004 0.000 1.028 52 R CA -1.096 55.002 56.100 -0.003 0.000 0.883 52 R CB 0.299 30.598 30.300 -0.002 0.000 1.250 52 R HN 0.021 nan 8.270 nan 0.000 0.465 53 N N 1.137 119.834 118.700 -0.003 0.000 2.415 53 N HA 0.031 4.770 4.740 -0.001 0.000 0.250 53 N C 0.329 175.837 175.510 -0.004 0.000 1.127 53 N CA 0.335 53.382 53.050 -0.004 0.000 0.945 53 N CB 1.325 39.809 38.487 -0.004 0.000 1.196 53 N HN 0.720 nan 8.380 nan 0.000 0.499 54 T N 0.202 114.754 114.554 -0.004 0.000 3.039 54 T HA 0.009 4.358 4.350 -0.001 0.000 0.250 54 T C 0.808 175.506 174.700 -0.003 0.000 1.052 54 T CA -0.005 62.094 62.100 -0.002 0.000 1.125 54 T CB -0.182 68.686 68.868 0.000 0.000 0.908 54 T HN 0.464 nan 8.240 nan 0.000 0.473 55 N N 1.574 120.269 118.700 -0.008 0.000 2.699 55 N HA -0.159 4.580 4.740 -0.001 0.000 0.256 55 N C 0.960 176.465 175.510 -0.008 0.000 0.993 55 N CA 1.344 54.386 53.050 -0.012 0.000 0.759 55 N CB -1.531 36.950 38.487 -0.009 0.000 0.906 55 N HN 1.149 nan 8.380 nan 0.000 0.541 56 G N -2.782 106.013 108.800 -0.008 0.000 2.176 56 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.253 56 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.253 56 G C -0.099 174.816 174.900 0.025 0.000 0.979 56 G CA 0.277 45.377 45.100 0.000 0.000 0.641 56 G HN 0.853 nan 8.290 nan 0.000 0.530 57 V N 2.058 121.986 119.914 0.023 0.000 2.656 57 V HA 0.792 4.911 4.120 -0.001 0.000 0.307 57 V C 0.445 176.555 176.094 0.026 0.000 1.051 57 V CA -0.438 61.881 62.300 0.031 0.000 0.893 57 V CB 1.848 33.687 31.823 0.025 0.000 0.999 57 V HN 0.750 nan 8.190 nan 0.000 0.426 58 I N 0.759 121.349 120.570 0.034 0.000 3.108 58 I HA 0.875 5.045 4.170 -0.001 0.000 0.312 58 I C 0.291 176.424 176.117 0.026 0.000 1.095 58 I CA -0.633 60.683 61.300 0.027 0.000 1.000 58 I CB 2.519 40.536 38.000 0.027 0.000 1.229 58 I HN 0.658 nan 8.210 nan 0.000 0.454 59 T N -0.955 113.611 114.554 0.020 0.000 2.847 59 T HA 0.274 4.623 4.350 -0.001 0.000 0.279 59 T C 0.784 175.499 174.700 0.024 0.000 0.984 59 T CA -0.468 61.643 62.100 0.019 0.000 0.988 59 T CB 1.711 70.587 68.868 0.014 0.000 1.040 59 T HN 0.901 nan 8.240 nan 0.000 0.528 60 K N 0.134 120.546 120.400 0.020 0.000 2.057 60 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 60 K C 1.452 178.072 176.600 0.032 0.000 1.049 60 K CA 1.793 58.094 56.287 0.023 0.000 0.931 60 K CB -0.335 32.173 32.500 0.014 0.000 0.714 60 K HN 0.611 nan 8.250 nan 0.000 0.440 61 D N 0.802 121.217 120.400 0.025 0.000 2.104 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 61 D C 1.715 178.037 176.300 0.036 0.000 0.994 61 D CA 1.315 55.332 54.000 0.027 0.000 0.830 61 D CB -0.072 40.738 40.800 0.016 0.000 0.959 61 D HN 0.370 nan 8.370 nan 0.000 0.452 62 E N 0.407 120.625 120.200 0.029 0.000 2.077 62 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 62 E C 2.119 178.742 176.600 0.039 0.000 0.989 62 E CA 0.985 57.399 56.400 0.024 0.000 0.800 62 E CB -0.081 29.626 29.700 0.013 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.532 124.384 122.820 0.052 0.000 1.883 63 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 63 A C 1.943 179.614 177.584 0.145 0.000 1.186 63 A CA 1.747 53.832 52.037 0.081 0.000 0.624 63 A CB -0.503 18.538 19.000 0.068 0.000 0.822 63 A HN 0.184 nan 8.150 nan 0.000 0.444 64 E N -0.666 119.620 120.200 0.144 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.078 178.811 176.600 0.222 0.000 0.985 64 E CA 1.221 57.759 56.400 0.231 0.000 0.814 64 E CB -0.104 29.689 29.700 0.155 0.000 0.752 64 E HN 0.677 nan 8.360 nan 0.000 0.466 65 K N 1.108 121.584 120.400 0.127 0.000 2.002 65 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 65 K C 2.123 178.788 176.600 0.109 0.000 1.048 65 K CA 1.003 57.345 56.287 0.091 0.000 0.930 65 K CB -0.059 32.467 32.500 0.044 0.000 0.714 65 K HN 0.074 nan 8.250 nan 0.000 0.438 66 L N 0.302 121.578 121.223 0.088 0.000 2.079 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.506 179.532 176.870 0.260 0.000 1.081 66 L CA 1.030 55.906 54.840 0.059 0.000 0.752 66 L CB -0.571 41.400 42.059 -0.147 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 F N 1.686 121.739 119.950 0.171 0.000 2.102 67 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 67 F C 2.414 178.397 175.800 0.304 0.000 1.105 67 F CA 1.555 59.721 58.000 0.277 0.000 1.239 67 F CB -0.559 38.587 39.000 0.243 0.000 0.991 67 F HN 0.103 nan 8.300 nan 0.000 0.474 68 N N 0.580 119.391 118.700 0.185 0.000 2.069 68 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 68 N C 1.885 177.458 175.510 0.105 0.000 1.031 68 N CA 1.719 54.862 53.050 0.155 0.000 0.852 68 N CB -0.669 37.898 38.487 0.133 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.251 120.118 119.800 0.113 0.000 2.084 69 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 69 Q C 1.101 177.157 176.000 0.095 0.000 0.978 69 Q CA 1.203 57.059 55.803 0.089 0.000 0.844 69 Q CB -0.048 28.738 28.738 0.080 0.000 0.898 69 Q HN 0.372 nan 8.270 nan 0.000 0.426 70 D N -0.125 120.372 120.400 0.162 0.000 2.117 70 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 70 D C 1.988 178.387 176.300 0.164 0.000 0.982 70 D CA 0.829 54.928 54.000 0.164 0.000 0.828 70 D CB -0.157 40.810 40.800 0.278 0.000 0.967 70 D HN 0.042 nan 8.370 nan 0.000 0.464 71 V N 1.147 121.121 119.914 0.100 0.000 2.295 71 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 71 V C 1.819 177.877 176.094 -0.060 0.000 1.049 71 V CA 1.830 64.076 62.300 -0.091 0.000 1.024 71 V CB -0.500 30.943 31.823 -0.634 0.000 0.648 71 V HN 0.038 nan 8.190 nan 0.000 0.447 72 D N 0.340 120.728 120.400 -0.021 0.000 2.104 72 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 72 D C 2.193 178.486 176.300 -0.011 0.000 0.994 72 D CA 1.659 55.658 54.000 -0.001 0.000 0.830 72 D CB -0.337 40.480 40.800 0.028 0.000 0.959 72 D HN 0.420 nan 8.370 nan 0.000 0.452 73 A N 0.531 123.351 122.820 -0.000 0.000 1.940 73 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 73 A C 2.228 179.790 177.584 -0.037 0.000 1.176 73 A CA 2.078 54.105 52.037 -0.016 0.000 0.631 73 A CB -0.848 18.145 19.000 -0.012 0.000 0.814 73 A HN 0.256 nan 8.150 nan 0.000 0.446 74 A N -0.607 122.200 122.820 -0.022 0.000 1.873 74 A HA 0.031 4.350 4.320 -0.001 0.000 0.215 74 A C 2.239 179.773 177.584 -0.084 0.000 1.186 74 A CA 1.719 53.739 52.037 -0.028 0.000 0.616 74 A CB -0.933 18.102 19.000 0.059 0.000 0.823 74 A HN 0.372 nan 8.150 nan 0.000 0.442 75 V N -0.188 119.667 119.914 -0.097 0.000 2.261 75 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 75 V C 2.669 178.655 176.094 -0.180 0.000 1.047 75 V CA 2.413 64.606 62.300 -0.178 0.000 1.015 75 V CB -0.818 30.938 31.823 -0.111 0.000 0.642 75 V HN 0.497 nan 8.190 nan 0.000 0.446 76 R N 0.581 121.019 120.500 -0.102 0.000 2.103 76 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 76 R C 2.354 178.602 176.300 -0.087 0.000 1.142 76 R CA 1.701 57.754 56.100 -0.079 0.000 0.960 76 R CB -1.252 29.020 30.300 -0.045 0.000 0.858 76 R HN 0.583 nan 8.270 nan 0.000 0.439 77 G N 0.117 108.865 108.800 -0.087 0.000 2.418 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 77 G C 1.457 176.298 174.900 -0.098 0.000 1.158 77 G CA 0.912 45.964 45.100 -0.079 0.000 0.771 77 G HN 0.258 nan 8.290 nan 0.000 0.545 78 I N 0.477 120.956 120.570 -0.152 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 78 I C 2.633 178.650 176.117 -0.166 0.000 1.085 78 I CA 0.902 62.087 61.300 -0.192 0.000 1.347 78 I CB -0.197 37.575 38.000 -0.381 0.000 1.044 78 I HN 0.116 nan 8.210 nan 0.000 0.408 79 L N -0.133 120.978 121.223 -0.186 0.000 2.275 79 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 79 L C 2.343 179.180 176.870 -0.056 0.000 1.119 79 L CA 1.027 55.800 54.840 -0.111 0.000 0.790 79 L CB -0.430 41.569 42.059 -0.099 0.000 0.919 79 L HN 0.162 nan 8.230 nan 0.000 0.443 80 R N -0.693 119.773 120.500 -0.056 0.000 2.300 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 80 R C 0.661 176.944 176.300 -0.028 0.000 0.920 80 R CA -0.132 55.947 56.100 -0.035 0.000 1.046 80 R CB 0.095 30.375 30.300 -0.034 0.000 0.984 80 R HN 0.161 nan 8.270 nan 0.000 0.493 81 N N 0.393 119.074 118.700 -0.033 0.000 2.419 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.264 81 N C 0.364 175.868 175.510 -0.009 0.000 1.031 81 N CA 0.048 53.085 53.050 -0.021 0.000 0.951 81 N CB 1.723 40.194 38.487 -0.026 0.000 1.101 81 N HN 0.056 nan 8.380 nan 0.000 0.488 82 A N 4.616 127.434 122.820 -0.003 0.000 1.972 82 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 82 A C 1.867 179.457 177.584 0.011 0.000 1.169 82 A CA 1.295 53.334 52.037 0.005 0.000 0.635 82 A CB -0.056 18.946 19.000 0.003 0.000 0.810 82 A HN 0.773 nan 8.150 nan 0.000 0.446 83 K N -0.766 119.640 120.400 0.010 0.000 2.243 83 K HA 0.188 4.507 4.320 -0.001 0.000 0.201 83 K C 1.500 178.115 176.600 0.025 0.000 1.051 83 K CA 0.752 57.049 56.287 0.016 0.000 0.970 83 K CB -0.075 32.435 32.500 0.016 0.000 0.755 83 K HN 0.462 nan 8.250 nan 0.000 0.465 84 L N 0.263 121.499 121.223 0.022 0.000 2.316 84 L HA 0.056 4.395 4.340 -0.001 0.000 0.207 84 L C 2.402 179.313 176.870 0.069 0.000 1.070 84 L CA 0.354 55.216 54.840 0.036 0.000 0.820 84 L CB -0.228 41.835 42.059 0.006 0.000 0.992 84 L HN 0.023 nan 8.230 nan 0.000 0.466 85 K N 1.030 121.457 120.400 0.045 0.000 2.044 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 85 K C -0.543 176.129 176.600 0.121 0.000 1.049 85 K CA 1.815 58.146 56.287 0.074 0.000 0.927 85 K CB -0.773 31.748 32.500 0.035 0.000 0.713 85 K HN 0.138 nan 8.250 nan 0.000 0.443 86 P HA -0.136 nan 4.420 nan 0.000 0.215 86 P C 1.442 178.794 177.300 0.085 0.000 1.153 86 P CA 1.073 64.215 63.100 0.071 0.000 0.853 86 P CB 0.031 31.757 31.700 0.042 0.000 0.788 87 V N -1.396 118.573 119.914 0.093 0.000 2.307 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 87 V C 2.371 178.549 176.094 0.140 0.000 1.045 87 V CA 1.678 64.034 62.300 0.093 0.000 1.024 87 V CB -1.518 30.350 31.823 0.074 0.000 0.651 87 V HN 0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.585 121.916 120.300 0.052 0.000 2.128 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.403 178.337 175.900 0.058 0.000 1.154 88 Y CA 2.167 60.304 58.100 0.062 0.000 1.149 88 Y CB -0.349 38.137 38.460 0.043 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.753 119.752 120.400 0.174 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.384 178.692 176.300 0.013 0.000 0.986 89 D CA 1.612 55.661 54.000 0.081 0.000 0.847 89 D CB -0.462 40.402 40.800 0.106 0.000 0.942 89 D HN 0.496 nan 8.370 nan 0.000 0.467 90 S N -0.617 115.101 115.700 0.030 0.000 2.489 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 90 S C 1.016 175.644 174.600 0.046 0.000 0.995 90 S CA -0.059 58.163 58.200 0.035 0.000 0.934 90 S CB -0.165 63.061 63.200 0.043 0.000 0.771 90 S HN 0.100 nan 8.310 nan 0.000 0.522 91 L N 2.973 124.197 121.223 0.001 0.000 2.421 91 L HA 0.367 4.706 4.340 -0.001 0.000 0.263 91 L C 0.536 177.365 176.870 -0.069 0.000 1.122 91 L CA -0.943 53.903 54.840 0.011 0.000 0.804 91 L CB 0.517 42.561 42.059 -0.026 0.000 1.150 91 L HN 0.374 nan 8.230 nan 0.000 0.457 92 D N 1.206 121.574 120.400 -0.054 0.000 2.371 92 D HA 0.064 4.704 4.640 -0.001 0.000 0.242 92 D C 0.745 176.952 176.300 -0.154 0.000 1.218 92 D CA -0.147 53.797 54.000 -0.094 0.000 0.945 92 D CB 1.418 42.157 40.800 -0.101 0.000 1.137 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 A N 0.902 123.649 122.820 -0.122 0.000 1.933 93 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 93 A C 2.349 179.850 177.584 -0.137 0.000 1.175 93 A CA 1.354 53.330 52.037 -0.102 0.000 0.628 93 A CB -0.799 18.189 19.000 -0.020 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 V N -0.019 119.752 119.914 -0.239 0.000 2.307 94 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 94 V C 2.589 178.354 176.094 -0.547 0.000 1.045 94 V CA 2.207 64.195 62.300 -0.518 0.000 1.024 94 V CB -0.821 30.559 31.823 -0.739 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.322 119.926 120.500 -0.420 0.000 2.115 95 R HA -0.059 4.280 4.340 -0.001 0.000 0.230 95 R C 2.526 178.681 176.300 -0.241 0.000 1.111 95 R CA 0.976 56.855 56.100 -0.368 0.000 0.976 95 R CB -0.321 29.873 30.300 -0.176 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.445 96 R N 0.503 120.872 120.500 -0.218 0.000 2.091 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 96 R C 2.333 178.623 176.300 -0.017 0.000 1.136 96 R CA 1.547 57.525 56.100 -0.203 0.000 0.959 96 R CB -0.394 29.649 30.300 -0.427 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.169 123.936 122.820 -0.089 0.000 1.902 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 97 A C 2.381 179.890 177.584 -0.125 0.000 1.181 97 A CA 1.712 53.729 52.037 -0.033 0.000 0.623 97 A CB -0.663 18.407 19.000 0.117 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.443 98 A N -0.108 122.498 122.820 -0.357 0.000 1.908 98 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 98 A C 2.511 179.931 177.584 -0.272 0.000 1.181 98 A CA 2.232 53.932 52.037 -0.562 0.000 0.627 98 A CB -1.040 17.074 19.000 -1.477 0.000 0.818 98 A HN 1.083 nan 8.150 nan 0.000 0.445 99 A N 0.021 122.828 122.820 -0.022 0.000 1.877 99 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 99 A C 2.121 179.785 177.584 0.134 0.000 1.186 99 A CA 1.627 53.825 52.037 0.269 0.000 0.620 99 A CB -0.664 18.579 19.000 0.405 0.000 0.822 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N 0.008 120.649 120.570 0.119 0.000 2.226 100 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 100 I C 2.516 178.672 176.117 0.066 0.000 1.100 100 I CA 1.368 62.709 61.300 0.069 0.000 1.374 100 I CB -0.492 37.530 38.000 0.037 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.356 120.073 118.700 0.029 0.000 2.036 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.195 101 N C 1.962 177.538 175.510 0.111 0.000 1.037 101 N CA 1.917 55.001 53.050 0.056 0.000 0.855 101 N CB -0.139 38.374 38.487 0.044 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N 0.020 119.630 119.600 0.016 0.000 2.080 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 102 M C 2.283 178.520 176.300 -0.105 0.000 1.068 102 M CA 1.243 56.447 55.300 -0.161 0.000 1.109 102 M CB -0.341 32.035 32.600 -0.373 0.000 1.342 102 M HN -0.040 nan 8.290 nan 0.000 0.405 103 V N -0.072 119.820 119.914 -0.037 0.000 2.343 103 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 103 V C 2.131 178.252 176.094 0.044 0.000 1.051 103 V CA 1.878 64.166 62.300 -0.019 0.000 1.036 103 V CB -0.814 30.997 31.823 -0.021 0.000 0.654 103 V HN 0.346 nan 8.190 nan 0.000 0.451 104 F N 0.624 120.556 119.950 -0.030 0.000 2.091 104 F HA -0.288 4.238 4.527 -0.002 0.000 0.299 104 F C 2.621 178.440 175.800 0.032 0.000 1.103 104 F CA 2.512 60.518 58.000 0.011 0.000 1.228 104 F CB -0.189 38.837 39.000 0.042 0.000 0.984 104 F HN 0.139 nan 8.300 nan 0.000 0.477 105 Q N -0.135 119.836 119.800 0.284 0.000 2.083 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 1.947 178.007 176.000 0.099 0.000 0.969 105 Q CA 1.890 57.829 55.803 0.228 0.000 0.838 105 Q CB -0.037 28.866 28.738 0.275 0.000 0.900 105 Q HN 0.645 nan 8.270 nan 0.000 0.436 106 M N -2.843 116.773 119.600 0.027 0.000 2.292 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.286 106 M C 0.657 176.949 176.300 -0.012 0.000 1.002 106 M CA 0.457 55.767 55.300 0.017 0.000 1.029 106 M CB 1.286 33.883 32.600 -0.005 0.000 1.537 106 M HN 0.093 nan 8.290 nan 0.000 0.543 107 G N 1.972 110.747 108.800 -0.042 0.000 2.860 107 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.553 107 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.553 107 G C -0.168 174.710 174.900 -0.038 0.000 1.439 107 G CA 0.214 45.283 45.100 -0.052 0.000 0.879 107 G HN 0.589 nan 8.290 nan 0.000 0.545 108 E N -0.451 119.727 120.200 -0.037 0.000 2.153 108 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 108 E C 2.827 179.428 176.600 0.001 0.000 0.988 108 E CA 1.974 58.361 56.400 -0.022 0.000 0.811 108 E CB -0.164 29.520 29.700 -0.026 0.000 0.746 108 E HN 0.788 nan 8.360 nan 0.000 0.466 109 T N -2.046 112.508 114.554 -0.001 0.000 2.867 109 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 109 T C 2.036 176.761 174.700 0.042 0.000 1.057 109 T CA 1.032 63.140 62.100 0.015 0.000 1.136 109 T CB -0.469 68.401 68.868 0.004 0.000 0.874 109 T HN 0.196 nan 8.240 nan 0.000 0.466 110 G N 1.333 110.161 108.800 0.046 0.000 2.448 110 G HA2 0.012 3.971 3.960 -0.001 0.000 0.218 110 G HA3 0.012 3.971 3.960 -0.001 0.000 0.218 110 G C 1.567 176.563 174.900 0.160 0.000 1.135 110 G CA 0.883 46.037 45.100 0.090 0.000 0.784 110 G HN 0.745 nan 8.290 nan 0.000 0.543 111 V N -2.542 117.438 119.914 0.109 0.000 3.647 111 V HA 0.568 4.687 4.120 -0.001 0.000 0.279 111 V C 2.532 178.765 176.094 0.231 0.000 1.314 111 V CA 0.776 63.189 62.300 0.189 0.000 1.125 111 V CB 0.028 31.818 31.823 -0.055 0.000 0.907 111 V HN 0.270 nan 8.190 nan 0.000 0.434 112 A N 1.867 124.765 122.820 0.129 0.000 1.948 112 A HA -0.049 4.271 4.320 -0.001 0.000 0.220 112 A C 2.188 179.815 177.584 0.073 0.000 1.177 112 A CA 2.093 54.178 52.037 0.080 0.000 0.636 112 A CB -1.216 17.810 19.000 0.043 0.000 0.815 112 A HN 0.829 nan 8.150 nan 0.000 0.449 113 G N -2.646 106.190 108.800 0.059 0.000 2.920 113 G HA2 0.166 4.125 3.960 -0.001 0.000 0.208 113 G HA3 0.166 4.125 3.960 -0.001 0.000 0.208 113 G C 0.607 175.403 174.900 -0.173 0.000 1.159 113 G CA 0.073 45.128 45.100 -0.075 0.000 0.784 113 G HN 0.418 nan 8.290 nan 0.000 0.535 114 F N 1.302 121.240 119.950 -0.019 0.000 2.663 114 F HA 0.170 4.695 4.527 -0.003 0.000 0.299 114 F C 2.260 178.039 175.800 -0.035 0.000 1.143 114 F CA -0.011 57.972 58.000 -0.029 0.000 1.387 114 F CB -0.009 38.954 39.000 -0.061 0.000 1.019 114 F HN -0.027 nan 8.300 nan 0.000 0.523 115 T N -0.413 114.184 114.554 0.072 0.000 2.653 115 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 115 T C 1.959 176.673 174.700 0.023 0.000 1.035 115 T CA 1.797 63.920 62.100 0.038 0.000 1.154 115 T CB -0.150 68.724 68.868 0.009 0.000 0.862 115 T HN 0.293 nan 8.240 nan 0.000 0.441 116 N N 0.849 119.553 118.700 0.006 0.000 2.188 116 N HA 0.002 4.741 4.740 -0.001 0.000 0.184 116 N C 2.238 177.753 175.510 0.008 0.000 1.018 116 N CA 0.902 53.950 53.050 -0.004 0.000 0.858 116 N CB -0.488 37.987 38.487 -0.020 0.000 0.989 116 N HN 0.276 nan 8.380 nan 0.000 0.426 117 S N 1.495 117.225 115.700 0.050 0.000 2.359 117 S HA -0.009 4.460 4.470 -0.001 0.000 0.224 117 S C 2.178 176.773 174.600 -0.008 0.000 1.035 117 S CA 0.699 58.934 58.200 0.059 0.000 1.018 117 S CB -0.301 63.023 63.200 0.206 0.000 0.876 117 S HN 0.225 nan 8.310 nan 0.000 0.448 118 L N 0.983 122.213 121.223 0.012 0.000 2.012 118 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 118 L C 2.718 179.571 176.870 -0.028 0.000 1.073 118 L CA 1.489 56.318 54.840 -0.017 0.000 0.748 118 L CB -0.450 41.619 42.059 0.017 0.000 0.891 118 L HN 0.257 nan 8.230 nan 0.000 0.431 119 R N 0.170 120.657 120.500 -0.023 0.000 2.083 119 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 119 R C 2.356 178.614 176.300 -0.069 0.000 1.137 119 R CA 1.835 57.912 56.100 -0.038 0.000 0.951 119 R CB -0.201 30.080 30.300 -0.031 0.000 0.851 119 R HN 0.267 nan 8.270 nan 0.000 0.434 120 M N 0.334 119.892 119.600 -0.071 0.000 2.159 120 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 120 M C 2.235 178.434 176.300 -0.168 0.000 1.063 120 M CA 1.489 56.725 55.300 -0.107 0.000 1.110 120 M CB -0.186 32.372 32.600 -0.070 0.000 1.374 120 M HN 0.214 nan 8.290 nan 0.000 0.411 121 L N -0.337 120.815 121.223 -0.119 0.000 2.056 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 121 L C 2.645 179.437 176.870 -0.130 0.000 1.078 121 L CA 1.406 56.196 54.840 -0.084 0.000 0.749 121 L CB -0.635 41.395 42.059 -0.049 0.000 0.901 121 L HN 0.379 nan 8.230 nan 0.000 0.433 122 Q N -0.043 119.704 119.800 -0.089 0.000 2.170 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 122 Q C 2.095 178.007 176.000 -0.146 0.000 0.976 122 Q CA 1.371 57.130 55.803 -0.073 0.000 0.858 122 Q CB 0.087 28.804 28.738 -0.036 0.000 0.907 122 Q HN 0.515 nan 8.270 nan 0.000 0.433 123 Q N 0.035 119.718 119.800 -0.194 0.000 2.436 123 Q HA -0.041 4.299 4.340 -0.001 0.000 0.209 123 Q C -0.290 175.473 176.000 -0.395 0.000 0.965 123 Q CA 0.528 56.194 55.803 -0.228 0.000 0.910 123 Q CB 0.291 28.919 28.738 -0.184 0.000 0.980 123 Q HN 0.226 nan 8.270 nan 0.000 0.491 124 K N 0.321 120.318 120.400 -0.672 0.000 3.117 124 K HA -0.199 4.121 4.320 -0.001 0.000 0.269 124 K C -0.774 175.045 176.600 -1.302 0.000 1.098 124 K CA 0.492 55.909 56.287 -1.450 0.000 0.785 124 K CB -1.285 30.669 32.500 -0.910 0.000 1.242 124 K HN 0.270 nan 8.250 nan 0.000 0.491 125 R N 0.281 120.332 120.500 -0.748 0.000 3.235 125 R HA 0.083 4.422 4.340 -0.001 0.000 0.232 125 R C 0.663 176.829 176.300 -0.223 0.000 1.475 125 R CA -0.259 55.599 56.100 -0.404 0.000 1.405 125 R CB -0.149 30.020 30.300 -0.218 0.000 1.266 125 R HN 0.297 nan 8.270 nan 0.000 0.650 126 W N 0.716 122.020 121.300 0.007 0.000 2.358 126 W HA -0.141 4.519 4.660 0.000 0.000 0.303 126 W C 1.261 177.795 176.519 0.025 0.000 1.208 126 W CA 0.337 57.695 57.345 0.021 0.000 1.274 126 W CB 0.069 29.549 29.460 0.033 0.000 1.138 126 W HN 0.392 nan 8.180 nan 0.000 0.515 127 D N 0.272 120.806 120.400 0.224 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 127 D C 1.780 178.132 176.300 0.087 0.000 0.982 127 D CA 1.464 55.546 54.000 0.137 0.000 0.828 127 D CB -0.483 40.374 40.800 0.095 0.000 0.967 127 D HN 0.248 nan 8.370 nan 0.000 0.464 128 E N 0.478 120.708 120.200 0.050 0.000 2.077 128 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 128 E C 2.107 178.726 176.600 0.031 0.000 0.989 128 E CA 1.010 57.422 56.400 0.020 0.000 0.800 128 E CB -0.089 29.602 29.700 -0.014 0.000 0.746 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.579 124.426 122.820 0.046 0.000 1.883 129 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 129 A C 2.417 180.058 177.584 0.094 0.000 1.186 129 A CA 1.883 53.954 52.037 0.055 0.000 0.624 129 A CB -0.804 18.239 19.000 0.072 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.444 130 A N -0.670 122.232 122.820 0.136 0.000 1.908 130 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 130 A C 2.253 179.884 177.584 0.078 0.000 1.181 130 A CA 1.872 53.996 52.037 0.145 0.000 0.627 130 A CB -1.009 18.082 19.000 0.153 0.000 0.818 130 A HN 0.417 nan 8.150 nan 0.000 0.445 131 V N 1.113 121.052 119.914 0.043 0.000 2.295 131 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 131 V C 2.520 178.607 176.094 -0.011 0.000 1.049 131 V CA 2.205 64.500 62.300 -0.007 0.000 1.024 131 V CB -0.918 30.902 31.823 -0.005 0.000 0.648 131 V HN 0.746 nan 8.190 nan 0.000 0.447 132 N N 0.089 118.804 118.700 0.026 0.000 2.142 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 132 N C 1.901 177.472 175.510 0.103 0.000 1.023 132 N CA 1.374 54.446 53.050 0.037 0.000 0.852 132 N CB -0.069 38.439 38.487 0.034 0.000 0.998 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.836 122.172 121.223 0.188 0.000 2.079 133 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 133 L C 2.471 179.574 176.870 0.389 0.000 1.081 133 L CA 1.264 56.354 54.840 0.418 0.000 0.752 133 L CB -0.355 41.973 42.059 0.449 0.000 0.896 133 L HN 0.174 nan 8.230 nan 0.000 0.433 134 A N -0.587 122.256 122.820 0.039 0.000 2.119 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 134 A C 1.334 178.758 177.584 -0.268 0.000 1.153 134 A CA 0.654 52.438 52.037 -0.420 0.000 0.692 134 A CB -0.251 18.202 19.000 -0.912 0.000 0.799 134 A HN 0.254 nan 8.150 nan 0.000 0.458 135 K N 1.834 122.194 120.400 -0.066 0.000 2.480 135 K HA 0.224 4.543 4.320 -0.001 0.000 0.241 135 K C -0.586 176.032 176.600 0.031 0.000 1.261 135 K CA 0.228 56.500 56.287 -0.026 0.000 1.193 135 K CB -0.182 32.296 32.500 -0.037 0.000 1.598 135 K HN 0.507 nan 8.250 nan 0.000 0.278 136 S N -1.294 114.483 115.700 0.129 0.000 2.550 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.527 175.273 174.600 0.244 0.000 1.145 136 S CA -1.178 57.131 58.200 0.183 0.000 0.852 136 S CB 1.983 65.433 63.200 0.417 0.000 1.119 136 S HN 0.452 nan 8.310 nan 0.000 0.465 137 R N -0.063 120.561 120.500 0.207 0.000 2.091 137 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 137 R C 1.878 178.359 176.300 0.302 0.000 1.136 137 R CA 2.238 58.462 56.100 0.207 0.000 0.959 137 R CB -0.499 29.902 30.300 0.167 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.653 122.090 121.300 0.229 0.000 2.301 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.325 138 W C 1.942 178.598 176.519 0.229 0.000 1.250 138 W CA 2.086 59.582 57.345 0.253 0.000 1.261 138 W CB -1.124 28.563 29.460 0.378 0.000 1.157 138 W HN 0.220 nan 8.180 nan 0.000 0.473 139 Y N 1.566 121.825 120.300 -0.067 0.000 2.145 139 Y HA -0.278 4.271 4.550 -0.001 0.000 0.286 139 Y C 2.262 178.062 175.900 -0.167 0.000 1.145 139 Y CA 2.800 60.702 58.100 -0.329 0.000 1.148 139 Y CB -1.025 37.346 38.460 -0.148 0.000 0.981 139 Y HN 0.041 nan 8.280 nan 0.000 0.507 140 N N -0.515 118.239 118.700 0.091 0.000 2.166 140 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 140 N C 1.675 177.142 175.510 -0.072 0.000 1.019 140 N CA 1.565 54.623 53.050 0.013 0.000 0.856 140 N CB -0.098 38.447 38.487 0.096 0.000 0.993 140 N HN 0.391 nan 8.380 nan 0.000 0.426 141 Q N -0.600 119.181 119.800 -0.032 0.000 2.163 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.492 176.443 176.000 -0.081 0.000 0.954 141 Q CA 1.066 56.853 55.803 -0.027 0.000 0.851 141 Q CB -0.034 28.729 28.738 0.042 0.000 0.928 141 Q HN 0.443 nan 8.270 nan 0.000 0.459 142 T N -1.573 112.889 114.554 -0.152 0.000 3.401 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.341 142 T C -2.273 172.196 174.700 -0.385 0.000 1.674 142 T CA -1.591 60.394 62.100 -0.193 0.000 1.600 142 T CB 1.324 70.147 68.868 -0.076 0.000 0.974 142 T HN -0.093 nan 8.240 nan 0.000 0.672 143 P HA -0.058 nan 4.420 nan 0.000 0.216 143 P C 1.161 178.175 177.300 -0.478 0.000 1.153 143 P CA 0.995 63.669 63.100 -0.711 0.000 0.844 143 P CB 0.240 31.546 31.700 -0.657 0.000 0.787 144 N N -0.082 118.446 118.700 -0.288 0.000 2.084 144 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 144 N C 2.011 177.423 175.510 -0.164 0.000 1.030 144 N CA 0.962 53.897 53.050 -0.192 0.000 0.849 144 N CB -0.865 37.541 38.487 -0.135 0.000 1.012 144 N HN 0.139 nan 8.380 nan 0.000 0.423 145 R N 0.735 121.153 120.500 -0.137 0.000 2.073 145 R HA -0.006 4.333 4.340 -0.001 0.000 0.234 145 R C 1.932 178.195 176.300 -0.062 0.000 1.134 145 R CA 1.352 57.424 56.100 -0.046 0.000 0.952 145 R CB -0.269 30.058 30.300 0.046 0.000 0.850 145 R HN 0.190 nan 8.270 nan 0.000 0.433 146 A N 1.436 124.064 122.820 -0.320 0.000 1.908 146 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 146 A C 2.049 179.533 177.584 -0.166 0.000 1.181 146 A CA 1.716 53.386 52.037 -0.610 0.000 0.627 146 A CB -0.395 17.854 19.000 -1.253 0.000 0.818 146 A HN 0.351 nan 8.150 nan 0.000 0.445 147 K N -0.709 119.619 120.400 -0.119 0.000 2.063 147 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 147 K C 2.360 178.971 176.600 0.018 0.000 1.048 147 K CA 1.636 57.933 56.287 0.016 0.000 0.928 147 K CB -0.210 32.275 32.500 -0.026 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.327 120.800 120.500 -0.044 0.000 2.073 148 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 148 R C 2.341 178.713 176.300 0.121 0.000 1.134 148 R CA 1.368 57.411 56.100 -0.095 0.000 0.952 148 R CB -0.497 29.578 30.300 -0.375 0.000 0.850 148 R HN 0.025 nan 8.270 nan 0.000 0.433 149 V N 1.446 121.502 119.914 0.237 0.000 2.343 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 149 V C 2.281 178.542 176.094 0.278 0.000 1.051 149 V CA 1.667 64.147 62.300 0.300 0.000 1.036 149 V CB -0.378 31.750 31.823 0.508 0.000 0.654 149 V HN 0.269 nan 8.190 nan 0.000 0.451 150 I N -0.122 120.667 120.570 0.365 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.558 178.818 176.117 0.238 0.000 1.100 150 I CA 1.810 63.343 61.300 0.390 0.000 1.374 150 I CB -0.641 37.549 38.000 0.317 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.178 114.813 114.554 0.136 0.000 2.759 151 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 151 T C 1.874 176.578 174.700 0.006 0.000 1.042 151 T CA 2.081 64.220 62.100 0.065 0.000 1.140 151 T CB -0.359 68.528 68.868 0.032 0.000 0.864 151 T HN 0.410 nan 8.240 nan 0.000 0.455 152 T N 1.586 116.129 114.554 -0.018 0.000 2.746 152 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 152 T C 1.571 176.101 174.700 -0.283 0.000 1.039 152 T CA 1.019 62.998 62.100 -0.201 0.000 1.142 152 T CB -0.492 68.225 68.868 -0.251 0.000 0.866 152 T HN 0.268 nan 8.240 nan 0.000 0.444 153 F N 1.271 121.157 119.950 -0.106 0.000 2.186 153 F HA 0.096 4.622 4.527 -0.001 0.000 0.299 153 F C 2.568 178.233 175.800 -0.225 0.000 1.090 153 F CA 0.553 58.467 58.000 -0.144 0.000 1.307 153 F CB -0.408 38.621 39.000 0.049 0.000 1.019 153 F HN -0.010 nan 8.300 nan 0.000 0.489 154 R N -0.053 120.505 120.500 0.096 0.000 2.075 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.106 178.312 176.300 -0.157 0.000 1.126 154 R CA 2.060 58.197 56.100 0.062 0.000 0.963 154 R CB -0.355 30.010 30.300 0.107 0.000 0.858 154 R HN 0.400 nan 8.270 nan 0.000 0.435 155 T N -4.435 109.997 114.554 -0.203 0.000 3.023 155 T HA 0.193 4.543 4.350 -0.001 0.000 0.249 155 T C 1.296 175.789 174.700 -0.346 0.000 1.050 155 T CA 0.509 62.476 62.100 -0.222 0.000 1.088 155 T CB 0.549 69.342 68.868 -0.125 0.000 0.946 155 T HN 0.381 nan 8.240 nan 0.000 0.480 156 G N 2.024 110.556 108.800 -0.447 0.000 2.179 156 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 156 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 156 G C 0.227 174.876 174.900 -0.417 0.000 1.010 156 G CA 0.830 45.640 45.100 -0.484 0.000 0.736 156 G HN 1.239 nan 8.290 nan 0.000 0.513 157 T N -4.532 109.803 114.554 -0.364 0.000 2.910 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 157 T C 0.440 174.942 174.700 -0.329 0.000 1.050 157 T CA -0.587 61.338 62.100 -0.291 0.000 1.011 157 T CB 1.414 70.219 68.868 -0.104 0.000 1.195 157 T HN 0.295 nan 8.240 nan 0.000 0.540 158 W N 0.241 121.540 121.300 -0.002 0.000 3.325 158 W HA 0.257 4.917 4.660 -0.001 0.000 0.370 158 W C 0.801 177.377 176.519 0.093 0.000 1.169 158 W CA -0.605 56.775 57.345 0.057 0.000 1.874 158 W CB 0.091 29.568 29.460 0.028 0.000 1.076 158 W HN 0.737 nan 8.180 nan 0.000 0.684 159 D N 0.764 121.284 120.400 0.201 0.000 2.182 159 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 159 D C 2.206 178.569 176.300 0.104 0.000 0.986 159 D CA 1.550 55.626 54.000 0.127 0.000 0.847 159 D CB -0.368 40.465 40.800 0.055 0.000 0.942 159 D HN 0.185 nan 8.370 nan 0.000 0.467 160 A N -1.127 121.755 122.820 0.103 0.000 2.167 160 A HA -0.068 4.251 4.320 -0.001 0.000 0.214 160 A C 1.167 178.614 177.584 -0.229 0.000 1.151 160 A CA 0.743 52.735 52.037 -0.074 0.000 0.735 160 A CB -0.285 18.627 19.000 -0.145 0.000 0.802 160 A HN 0.285 nan 8.150 nan 0.000 0.467 161 Y N -1.929 118.445 120.300 0.123 0.000 2.452 161 Y HA 0.210 4.759 4.550 -0.002 0.000 0.262 161 Y C 1.933 177.860 175.900 0.046 0.000 1.089 161 Y CA 0.184 58.339 58.100 0.092 0.000 1.262 161 Y CB 0.312 38.855 38.460 0.139 0.000 1.236 161 Y HN 0.091 nan 8.280 nan 0.000 0.512 162 K N 0.965 121.495 120.400 0.216 0.000 2.211 162 K HA -0.217 4.102 4.320 -0.001 0.000 0.204 162 K C 1.244 177.881 176.600 0.062 0.000 1.047 162 K CA 1.534 57.891 56.287 0.117 0.000 0.935 162 K CB -0.068 32.505 32.500 0.122 0.000 0.728 162 K HN 0.189 nan 8.250 nan 0.000 0.452 163 N N 0.175 118.907 118.700 0.053 0.000 2.412 163 N HA 0.050 4.789 4.740 -0.001 0.000 0.184 163 N C 0.090 175.609 175.510 0.015 0.000 1.101 163 N CA 0.153 53.217 53.050 0.023 0.000 0.881 163 N CB 0.274 38.767 38.487 0.009 0.000 0.969 163 N HN 0.061 nan 8.380 nan 0.000 0.459 164 L N 0.000 121.241 121.223 0.030 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.077 42.059 0.029 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502