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 2q9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN XAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.763 176.300 -0.895 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.673 32.600 -1.545 0.000 1.302 2 N N 1.778 120.022 118.700 -0.760 0.000 3.020 2 N HA 0.457 5.194 4.740 -0.005 0.000 0.248 2 N C -0.197 175.156 175.510 -0.262 0.000 1.480 2 N CA -0.745 52.102 53.050 -0.338 0.000 0.874 2 N CB 0.239 38.686 38.487 -0.065 0.000 1.433 2 N HN 0.550 nan 8.380 nan 0.000 0.530 3 I N -0.321 120.216 120.570 -0.055 0.000 2.264 3 I HA 0.043 4.210 4.170 -0.005 0.000 0.248 3 I C 1.050 177.029 176.117 -0.231 0.000 1.111 3 I CA 1.341 62.557 61.300 -0.140 0.000 1.382 3 I CB -0.535 37.354 38.000 -0.185 0.000 1.060 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.953 120.829 119.950 -0.123 0.000 2.113 4 F HA -0.146 4.379 4.527 -0.002 0.000 0.297 4 F C 2.514 178.360 175.800 0.077 0.000 1.103 4 F CA 1.775 59.762 58.000 -0.022 0.000 1.248 4 F CB -0.665 38.305 39.000 -0.050 0.000 0.999 4 F HN 0.098 nan 8.300 nan 0.000 0.475 5 E N -0.183 120.079 120.200 0.104 0.000 2.110 5 E HA -0.250 4.097 4.350 -0.005 0.000 0.193 5 E C 2.201 178.732 176.600 -0.115 0.000 0.988 5 E CA 1.193 57.576 56.400 -0.029 0.000 0.804 5 E CB -0.248 29.361 29.700 -0.152 0.000 0.745 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.603 120.050 119.600 -0.255 0.000 2.077 6 M HA -0.168 4.309 4.480 -0.005 0.000 0.261 6 M C 2.089 178.296 176.300 -0.155 0.000 1.070 6 M CA 1.510 56.574 55.300 -0.394 0.000 1.125 6 M CB 0.027 32.322 32.600 -0.507 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.201 120.962 121.223 -0.101 0.000 2.217 7 L HA -0.163 4.174 4.340 -0.005 0.000 0.211 7 L C 2.590 179.399 176.870 -0.102 0.000 1.107 7 L CA 0.767 55.544 54.840 -0.105 0.000 0.783 7 L CB -0.538 41.391 42.059 -0.217 0.000 0.919 7 L HN 0.329 nan 8.230 nan 0.000 0.442 8 R N 0.921 121.391 120.500 -0.049 0.000 2.096 8 R HA -0.133 4.204 4.340 -0.005 0.000 0.235 8 R C 1.956 178.212 176.300 -0.072 0.000 1.127 8 R CA 1.608 57.612 56.100 -0.160 0.000 0.968 8 R CB -0.548 29.711 30.300 -0.068 0.000 0.861 8 R HN 0.274 nan 8.270 nan 0.000 0.440 9 I N 0.436 121.007 120.570 0.002 0.000 2.202 9 I HA -0.236 3.931 4.170 -0.005 0.000 0.242 9 I C 1.404 177.562 176.117 0.069 0.000 1.091 9 I CA 1.607 62.942 61.300 0.058 0.000 1.368 9 I CB -0.284 37.821 38.000 0.175 0.000 1.058 9 I HN 0.177 nan 8.210 nan 0.000 0.410 10 D N 0.278 120.741 120.400 0.105 0.000 2.224 10 D HA -0.118 4.519 4.640 -0.005 0.000 0.205 10 D C 2.019 178.362 176.300 0.072 0.000 0.965 10 D CA 0.990 55.059 54.000 0.116 0.000 0.852 10 D CB -0.011 40.890 40.800 0.169 0.000 0.947 10 D HN 0.326 nan 8.370 nan 0.000 0.494 11 E N -0.141 120.072 120.200 0.022 0.000 2.389 11 E HA 0.233 4.580 4.350 -0.005 0.000 0.199 11 E C 1.296 177.904 176.600 0.014 0.000 0.978 11 E CA 0.390 56.823 56.400 0.054 0.000 0.912 11 E CB 0.893 30.620 29.700 0.044 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.574 110.346 108.800 -0.047 0.000 2.782 12 G HA2 -0.213 3.745 3.960 -0.005 0.000 0.228 12 G HA3 -0.213 3.745 3.960 -0.005 0.000 0.228 12 G C -0.989 173.851 174.900 -0.100 0.000 1.372 12 G CA -0.155 44.899 45.100 -0.077 0.000 0.862 12 G HN 0.169 nan 8.290 nan 0.000 0.547 13 L N -0.012 121.150 121.223 -0.101 0.000 2.491 13 L HA 0.833 5.170 4.340 -0.005 0.000 0.267 13 L C -0.154 176.667 176.870 -0.081 0.000 0.971 13 L CA -0.609 54.185 54.840 -0.077 0.000 0.857 13 L CB 1.539 43.555 42.059 -0.073 0.000 1.226 13 L HN 0.799 nan 8.230 nan 0.000 0.408 14 R N 5.271 125.743 120.500 -0.047 0.000 2.561 14 R HA 0.517 4.854 4.340 -0.005 0.000 0.297 14 R C 0.049 176.396 176.300 0.078 0.000 0.969 14 R CA -0.741 55.327 56.100 -0.054 0.000 0.879 14 R CB 2.013 32.141 30.300 -0.288 0.000 1.178 14 R HN 0.686 nan 8.270 nan 0.000 0.445 15 L N 1.523 122.780 121.223 0.056 0.000 2.592 15 L HA 0.202 4.539 4.340 -0.005 0.000 0.227 15 L C 0.173 177.097 176.870 0.089 0.000 1.127 15 L CA 0.723 55.605 54.840 0.069 0.000 0.884 15 L CB -0.065 42.016 42.059 0.036 0.000 1.065 15 L HN 0.348 nan 8.230 nan 0.000 0.457 16 K N 0.614 121.085 120.400 0.120 0.000 2.259 16 K HA 0.479 4.796 4.320 -0.005 0.000 0.249 16 K C -0.353 176.374 176.600 0.211 0.000 0.942 16 K CA -0.967 55.394 56.287 0.123 0.000 0.816 16 K CB 2.781 35.335 32.500 0.089 0.000 1.155 16 K HN -0.106 nan 8.250 nan 0.000 0.428 17 I N 3.261 123.922 120.570 0.150 0.000 2.826 17 I HA -0.135 4.033 4.170 -0.005 0.000 0.295 17 I C -0.167 176.112 176.117 0.270 0.000 1.213 17 I CA 0.564 61.955 61.300 0.152 0.000 1.436 17 I CB -0.362 37.656 38.000 0.031 0.000 1.348 17 I HN 0.561 nan 8.210 nan 0.000 0.570 18 Y N 4.208 124.609 120.300 0.170 0.000 2.644 18 Y HA 0.624 5.172 4.550 -0.005 0.000 0.338 18 Y C -1.143 174.868 175.900 0.185 0.000 1.119 18 Y CA -1.602 56.595 58.100 0.161 0.000 1.060 18 Y CB 0.925 39.442 38.460 0.095 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.472 19 K N 2.479 122.993 120.400 0.191 0.000 2.201 19 K HA 0.195 4.512 4.320 -0.005 0.000 0.278 19 K C -0.750 175.909 176.600 0.097 0.000 1.027 19 K CA -0.749 55.531 56.287 -0.012 0.000 0.909 19 K CB 0.846 33.292 32.500 -0.090 0.000 1.062 19 K HN 0.814 nan 8.250 nan 0.000 0.465 20 D N 0.671 121.050 120.400 -0.036 0.000 2.376 20 D HA -0.075 4.562 4.640 -0.005 0.000 0.268 20 D C 1.154 177.478 176.300 0.040 0.000 1.252 20 D CA -0.203 53.850 54.000 0.088 0.000 1.041 20 D CB -0.093 40.741 40.800 0.058 0.000 1.109 20 D HN 0.552 nan 8.370 nan 0.000 0.552 21 T N -3.298 111.289 114.554 0.056 0.000 2.962 21 T HA -0.113 4.234 4.350 -0.005 0.000 0.270 21 T C 1.050 175.706 174.700 -0.074 0.000 1.088 21 T CA 0.797 62.903 62.100 0.011 0.000 1.127 21 T CB -0.241 68.652 68.868 0.042 0.000 0.883 21 T HN 0.378 nan 8.240 nan 0.000 0.493 22 E N 0.952 121.062 120.200 -0.149 0.000 2.465 22 E HA 0.253 4.600 4.350 -0.005 0.000 0.191 22 E C 1.558 177.758 176.600 -0.666 0.000 1.053 22 E CA 0.482 56.661 56.400 -0.369 0.000 0.869 22 E CB 0.070 29.558 29.700 -0.355 0.000 0.977 22 E HN 0.745 nan 8.360 nan 0.000 0.483 23 G N 1.100 109.641 108.800 -0.431 0.000 2.143 23 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.249 23 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.249 23 G C -0.078 174.553 174.900 -0.448 0.000 0.981 23 G CA 0.050 44.906 45.100 -0.408 0.000 0.665 23 G HN 0.321 nan 8.290 nan 0.000 0.528 24 Y N -0.531 119.655 120.300 -0.190 0.000 2.361 24 Y HA 0.569 5.115 4.550 -0.005 0.000 0.332 24 Y C 0.943 176.697 175.900 -0.243 0.000 1.101 24 Y CA -1.468 56.492 58.100 -0.232 0.000 1.137 24 Y CB 0.901 39.286 38.460 -0.124 0.000 1.207 24 Y HN 0.166 nan 8.280 nan 0.000 0.463 25 Y N 1.872 122.217 120.300 0.074 0.000 2.620 25 Y HA 0.146 4.693 4.550 -0.005 0.000 0.330 25 Y C 0.515 176.332 175.900 -0.139 0.000 1.186 25 Y CA 0.395 58.462 58.100 -0.055 0.000 1.467 25 Y CB 0.544 38.994 38.460 -0.017 0.000 1.262 25 Y HN 0.529 nan 8.280 nan 0.000 0.550 26 T N 4.591 119.056 114.554 -0.147 0.000 2.843 26 T HA 0.645 4.992 4.350 -0.005 0.000 0.302 26 T C -1.300 173.198 174.700 -0.337 0.000 1.232 26 T CA -0.712 61.189 62.100 -0.330 0.000 1.009 26 T CB 2.042 70.534 68.868 -0.626 0.000 1.254 26 T HN 0.552 nan 8.240 nan 0.000 0.504 27 I N -0.358 120.191 120.570 -0.035 0.000 3.181 27 I HA 0.592 4.759 4.170 -0.005 0.000 0.311 27 I C 0.586 176.883 176.117 0.300 0.000 1.287 27 I CA 0.312 61.727 61.300 0.192 0.000 0.958 27 I CB 1.667 39.760 38.000 0.155 0.000 1.294 27 I HN 0.917 nan 8.210 nan 0.000 0.467 28 G N 4.237 113.211 108.800 0.290 0.000 2.531 28 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.274 28 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.274 28 G C -0.147 174.856 174.900 0.171 0.000 1.159 28 G CA 0.299 45.510 45.100 0.186 0.000 0.969 28 G HN 0.721 nan 8.290 nan 0.000 0.554 29 I N 2.692 123.320 120.570 0.097 0.000 2.448 29 I HA 0.477 4.645 4.170 -0.005 0.000 0.284 29 I C 1.370 177.602 176.117 0.192 0.000 1.135 29 I CA 0.722 61.980 61.300 -0.070 0.000 1.207 29 I CB 0.218 37.831 38.000 -0.645 0.000 1.548 29 I HN 1.832 nan 8.210 nan 0.000 0.543 30 G N 2.763 111.755 108.800 0.321 0.000 2.198 30 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.260 30 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.260 30 G C 0.125 175.207 174.900 0.303 0.000 1.025 30 G CA -0.035 45.303 45.100 0.397 0.000 0.769 30 G HN 0.739 nan 8.290 nan 0.000 0.507 31 H N -0.273 118.900 119.070 0.172 0.000 2.846 31 H HA 0.520 5.074 4.556 -0.004 0.000 0.278 31 H C 0.676 176.003 175.328 -0.002 0.000 1.117 31 H CA -0.813 55.278 56.048 0.071 0.000 1.406 31 H CB 0.411 30.231 29.762 0.097 0.000 1.445 31 H HN 0.342 nan 8.280 nan 0.000 0.469 32 L N 5.695 126.665 121.223 -0.422 0.000 2.462 32 L HA 0.043 4.381 4.340 -0.005 0.000 0.272 32 L C -0.084 176.572 176.870 -0.357 0.000 1.166 32 L CA 0.543 55.200 54.840 -0.304 0.000 0.880 32 L CB 0.225 42.130 42.059 -0.256 0.000 1.142 32 L HN 0.869 nan 8.230 nan 0.000 0.473 33 L N 3.072 124.225 121.223 -0.116 0.000 2.221 33 L HA 0.252 4.589 4.340 -0.005 0.000 0.202 33 L C 0.762 177.610 176.870 -0.037 0.000 1.074 33 L CA 0.737 55.564 54.840 -0.021 0.000 0.795 33 L CB 0.001 42.099 42.059 0.065 0.000 0.960 33 L HN 0.807 nan 8.230 nan 0.000 0.458 34 T N -1.875 112.657 114.554 -0.035 0.000 2.907 34 T HA 0.164 4.511 4.350 -0.005 0.000 0.344 34 T C -0.515 174.104 174.700 -0.136 0.000 1.675 34 T CA -0.663 61.401 62.100 -0.061 0.000 1.076 34 T CB 1.306 70.183 68.868 0.016 0.000 1.483 34 T HN -0.008 nan 8.240 nan 0.000 0.487 35 K N 1.167 121.392 120.400 -0.292 0.000 2.444 35 K HA 0.182 4.499 4.320 -0.005 0.000 0.193 35 K C 0.931 177.462 176.600 -0.115 0.000 1.024 35 K CA -0.092 55.885 56.287 -0.517 0.000 1.077 35 K CB 0.283 32.314 32.500 -0.782 0.000 0.833 35 K HN 0.451 nan 8.250 nan 0.000 0.517 36 S N 2.472 118.166 115.700 -0.010 0.000 2.560 36 S HA 0.054 4.521 4.470 -0.005 0.000 0.284 36 S C -1.573 173.124 174.600 0.162 0.000 1.327 36 S CA -1.269 56.972 58.200 0.068 0.000 1.055 36 S CB 0.646 63.886 63.200 0.068 0.000 0.868 36 S HN 0.047 nan 8.310 nan 0.000 0.506 37 P HA 0.076 nan 4.420 nan 0.000 0.245 37 P C -0.013 177.462 177.300 0.291 0.000 1.212 37 P CA 0.103 63.305 63.100 0.170 0.000 0.774 37 P CB -0.078 31.681 31.700 0.097 0.000 0.999 38 S N 0.548 116.389 115.700 0.235 0.000 2.430 38 S HA 0.188 4.655 4.470 -0.005 0.000 0.289 38 S C 1.053 175.700 174.600 0.078 0.000 1.143 38 S CA -0.725 57.569 58.200 0.156 0.000 1.067 38 S CB 0.150 63.392 63.200 0.070 0.000 0.964 38 S HN -0.124 nan 8.310 nan 0.000 0.485 39 L N 5.990 127.165 121.223 -0.080 0.000 2.083 39 L HA 0.076 4.413 4.340 -0.005 0.000 0.209 39 L C 0.987 177.697 176.870 -0.267 0.000 1.083 39 L CA 1.645 56.180 54.840 -0.507 0.000 0.752 39 L CB -0.798 41.034 42.059 -0.378 0.000 0.899 39 L HN 0.592 nan 8.230 nan 0.000 0.433 43 K N 0.652 120.986 120.400 -0.110 0.000 2.097 43 K HA -0.038 4.279 4.320 -0.005 0.000 0.205 43 K C 2.177 178.756 176.600 -0.034 0.000 1.050 43 K CA 1.443 57.689 56.287 -0.069 0.000 0.938 43 K CB -0.085 32.370 32.500 -0.074 0.000 0.718 43 K HN 0.421 nan 8.250 nan 0.000 0.442 44 S N 0.948 116.630 115.700 -0.031 0.000 2.368 44 S HA -0.152 4.316 4.470 -0.005 0.000 0.225 44 S C 1.772 176.370 174.600 -0.003 0.000 1.030 44 S CA 1.175 59.366 58.200 -0.015 0.000 0.999 44 S CB -0.087 63.105 63.200 -0.013 0.000 0.844 44 S HN 0.194 nan 8.310 nan 0.000 0.459 45 E N 0.879 121.080 120.200 0.002 0.000 2.077 45 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 45 E C 2.082 178.704 176.600 0.037 0.000 0.989 45 E CA 0.921 57.333 56.400 0.021 0.000 0.800 45 E CB -0.618 29.098 29.700 0.027 0.000 0.746 45 E HN 0.491 nan 8.360 nan 0.000 0.452 46 L N 1.859 123.099 121.223 0.028 0.000 2.046 46 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 46 L C 1.494 178.369 176.870 0.008 0.000 1.077 46 L CA 1.919 56.776 54.840 0.028 0.000 0.747 46 L CB -0.452 41.618 42.059 0.019 0.000 0.896 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.211 120.190 120.400 0.002 0.000 2.144 47 D HA -0.200 4.437 4.640 -0.005 0.000 0.200 47 D C 2.093 178.393 176.300 -0.001 0.000 0.978 47 D CA 1.558 55.556 54.000 -0.003 0.000 0.833 47 D CB -0.105 40.692 40.800 -0.005 0.000 0.961 47 D HN 0.568 nan 8.370 nan 0.000 0.470 48 K N 0.744 121.147 120.400 0.004 0.000 2.228 48 K HA 0.104 4.421 4.320 -0.005 0.000 0.202 48 K C 1.950 178.554 176.600 0.006 0.000 1.051 48 K CA 0.949 57.239 56.287 0.005 0.000 0.960 48 K CB 0.065 32.569 32.500 0.007 0.000 0.743 48 K HN -0.031 nan 8.250 nan 0.000 0.458 49 A N 2.128 124.953 122.820 0.009 0.000 1.930 49 A HA -0.050 4.267 4.320 -0.005 0.000 0.217 49 A C 2.138 179.703 177.584 -0.032 0.000 1.175 49 A CA 1.453 53.486 52.037 -0.008 0.000 0.627 49 A CB -0.560 18.429 19.000 -0.018 0.000 0.815 49 A HN 0.610 nan 8.150 nan 0.000 0.443 50 I N -5.287 115.266 120.570 -0.028 0.000 3.941 50 I HA 0.495 4.662 4.170 -0.005 0.000 0.321 50 I C 1.171 177.281 176.117 -0.012 0.000 1.284 50 I CA 0.756 62.041 61.300 -0.026 0.000 1.226 50 I CB 0.329 38.314 38.000 -0.026 0.000 1.045 50 I HN 0.387 nan 8.210 nan 0.000 0.420 51 G N 2.543 111.338 108.800 -0.008 0.000 2.132 51 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.228 51 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.228 51 G C 0.161 175.059 174.900 -0.004 0.000 1.000 51 G CA 0.273 45.370 45.100 -0.005 0.000 0.693 51 G HN 0.884 nan 8.290 nan 0.000 0.515 52 R N -2.059 118.439 120.500 -0.004 0.000 2.716 52 R HA 0.553 4.890 4.340 -0.005 0.000 0.271 52 R C -1.083 175.215 176.300 -0.004 0.000 1.028 52 R CA -1.085 55.013 56.100 -0.003 0.000 0.883 52 R CB 0.280 30.579 30.300 -0.002 0.000 1.250 52 R HN 0.018 nan 8.270 nan 0.000 0.465 53 N N 1.773 120.471 118.700 -0.004 0.000 2.421 53 N HA 0.054 4.791 4.740 -0.005 0.000 0.260 53 N C -0.865 174.643 175.510 -0.004 0.000 1.173 53 N CA 0.264 53.311 53.050 -0.005 0.000 0.960 53 N CB 0.825 39.309 38.487 -0.004 0.000 1.273 53 N HN 0.649 nan 8.380 nan 0.000 0.497 54 T N 0.059 114.610 114.554 -0.005 0.000 2.847 54 T HA 0.247 4.594 4.350 -0.005 0.000 0.279 54 T C 0.935 175.632 174.700 -0.005 0.000 0.984 54 T CA -0.775 61.324 62.100 -0.003 0.000 0.988 54 T CB 0.524 69.391 68.868 -0.001 0.000 1.040 54 T HN 0.558 nan 8.240 nan 0.000 0.528 55 N N -0.501 118.198 118.700 -0.002 0.000 2.327 55 N HA 0.376 5.114 4.740 -0.005 0.000 0.231 55 N C 1.233 176.739 175.510 -0.007 0.000 1.130 55 N CA -0.471 52.576 53.050 -0.004 0.000 0.845 55 N CB 0.010 38.496 38.487 -0.001 0.000 1.073 55 N HN 1.096 nan 8.380 nan 0.000 0.496 56 G N -0.250 108.545 108.800 -0.009 0.000 2.148 56 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 56 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 56 G C -0.232 174.679 174.900 0.018 0.000 0.981 56 G CA 0.324 45.420 45.100 -0.006 0.000 0.670 56 G HN 0.284 nan 8.290 nan 0.000 0.528 57 V N 1.775 121.701 119.914 0.019 0.000 2.656 57 V HA 0.782 4.899 4.120 -0.005 0.000 0.307 57 V C 0.506 176.614 176.094 0.024 0.000 1.051 57 V CA -0.446 61.871 62.300 0.028 0.000 0.893 57 V CB 1.898 33.735 31.823 0.022 0.000 0.999 57 V HN 0.693 nan 8.190 nan 0.000 0.426 58 I N 0.950 121.539 120.570 0.031 0.000 3.170 58 I HA 0.876 5.043 4.170 -0.005 0.000 0.312 58 I C 0.313 176.444 176.117 0.024 0.000 1.085 58 I CA -0.632 60.682 61.300 0.024 0.000 0.999 58 I CB 2.497 40.513 38.000 0.026 0.000 1.233 58 I HN 0.652 nan 8.210 nan 0.000 0.467 59 T N -1.115 113.450 114.554 0.019 0.000 2.847 59 T HA 0.284 4.631 4.350 -0.005 0.000 0.279 59 T C 0.759 175.472 174.700 0.022 0.000 0.984 59 T CA -0.489 61.621 62.100 0.017 0.000 0.988 59 T CB 1.742 70.618 68.868 0.012 0.000 1.040 59 T HN 0.888 nan 8.240 nan 0.000 0.528 60 K N 0.066 120.477 120.400 0.019 0.000 2.097 60 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 60 K C 1.442 178.061 176.600 0.031 0.000 1.049 60 K CA 1.701 58.002 56.287 0.022 0.000 0.933 60 K CB -0.307 32.201 32.500 0.013 0.000 0.717 60 K HN 0.593 nan 8.250 nan 0.000 0.442 61 D N 0.801 121.215 120.400 0.024 0.000 2.117 61 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 61 D C 1.670 177.991 176.300 0.035 0.000 0.987 61 D CA 1.225 55.242 54.000 0.027 0.000 0.829 61 D CB -0.061 40.748 40.800 0.015 0.000 0.961 61 D HN 0.373 nan 8.370 nan 0.000 0.460 62 E N 0.461 120.677 120.200 0.027 0.000 2.077 62 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 62 E C 2.114 178.735 176.600 0.036 0.000 0.989 62 E CA 0.956 57.369 56.400 0.022 0.000 0.800 62 E CB -0.058 29.649 29.700 0.011 0.000 0.746 62 E HN 0.197 nan 8.360 nan 0.000 0.452 63 A N 1.436 124.285 122.820 0.049 0.000 1.908 63 A HA -0.270 4.047 4.320 -0.005 0.000 0.218 63 A C 1.911 179.578 177.584 0.139 0.000 1.181 63 A CA 1.671 53.754 52.037 0.077 0.000 0.627 63 A CB -0.449 18.589 19.000 0.064 0.000 0.818 63 A HN 0.185 nan 8.150 nan 0.000 0.445 64 E N -0.710 119.573 120.200 0.138 0.000 2.150 64 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 64 E C 2.062 178.791 176.600 0.215 0.000 0.985 64 E CA 1.185 57.719 56.400 0.224 0.000 0.814 64 E CB -0.087 29.703 29.700 0.149 0.000 0.752 64 E HN 0.694 nan 8.360 nan 0.000 0.466 65 K N 1.133 121.606 120.400 0.123 0.000 2.057 65 K HA -0.120 4.197 4.320 -0.005 0.000 0.206 65 K C 2.098 178.763 176.600 0.108 0.000 1.050 65 K CA 0.807 57.148 56.287 0.091 0.000 0.935 65 K CB -0.001 32.524 32.500 0.042 0.000 0.715 65 K HN 0.070 nan 8.250 nan 0.000 0.439 66 L N 0.265 121.538 121.223 0.084 0.000 2.042 66 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 66 L C 2.437 179.462 176.870 0.258 0.000 1.076 66 L CA 1.455 56.322 54.840 0.043 0.000 0.749 66 L CB -0.481 41.483 42.059 -0.158 0.000 0.893 66 L HN 0.267 nan 8.230 nan 0.000 0.432 67 F N 0.847 120.898 119.950 0.168 0.000 2.134 67 F HA -0.272 4.251 4.527 -0.006 0.000 0.299 67 F C 2.577 178.559 175.800 0.304 0.000 1.097 67 F CA 1.309 59.476 58.000 0.279 0.000 1.264 67 F CB -0.059 39.091 39.000 0.250 0.000 1.001 67 F HN 0.152 nan 8.300 nan 0.000 0.479 68 N N 0.796 119.637 118.700 0.235 0.000 2.120 68 N HA -0.211 4.526 4.740 -0.005 0.000 0.188 68 N C 1.703 177.282 175.510 0.116 0.000 1.024 68 N CA 1.681 54.836 53.050 0.174 0.000 0.852 68 N CB -0.329 38.244 38.487 0.144 0.000 1.003 68 N HN 0.497 nan 8.380 nan 0.000 0.424 69 Q N -0.182 119.689 119.800 0.120 0.000 2.084 69 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 69 Q C 1.096 177.154 176.000 0.097 0.000 0.978 69 Q CA 1.399 57.257 55.803 0.091 0.000 0.844 69 Q CB -0.037 28.749 28.738 0.079 0.000 0.898 69 Q HN 0.404 nan 8.270 nan 0.000 0.426 70 D N -0.219 120.283 120.400 0.169 0.000 2.183 70 D HA -0.089 4.549 4.640 -0.005 0.000 0.203 70 D C 1.961 178.361 176.300 0.167 0.000 0.969 70 D CA 0.706 54.801 54.000 0.159 0.000 0.842 70 D CB -0.004 40.942 40.800 0.244 0.000 0.957 70 D HN 0.044 nan 8.370 nan 0.000 0.484 71 V N 1.187 121.157 119.914 0.092 0.000 2.307 71 V HA -0.207 3.910 4.120 -0.005 0.000 0.245 71 V C 2.169 178.221 176.094 -0.070 0.000 1.045 71 V CA 1.640 63.880 62.300 -0.101 0.000 1.024 71 V CB -0.391 31.032 31.823 -0.666 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.462 120.845 120.400 -0.028 0.000 2.123 72 D HA -0.172 4.465 4.640 -0.005 0.000 0.196 72 D C 2.138 178.429 176.300 -0.015 0.000 0.992 72 D CA 1.728 55.726 54.000 -0.005 0.000 0.833 72 D CB -0.127 40.690 40.800 0.028 0.000 0.954 72 D HN 0.377 nan 8.370 nan 0.000 0.455 73 A N 0.402 123.220 122.820 -0.004 0.000 1.933 73 A HA 0.038 4.355 4.320 -0.005 0.000 0.218 73 A C 2.363 179.924 177.584 -0.038 0.000 1.175 73 A CA 2.231 54.256 52.037 -0.019 0.000 0.628 73 A CB -0.841 18.149 19.000 -0.017 0.000 0.814 73 A HN 0.302 nan 8.150 nan 0.000 0.444 74 A N -0.535 122.272 122.820 -0.022 0.000 1.898 74 A HA 0.024 4.341 4.320 -0.005 0.000 0.216 74 A C 2.224 179.756 177.584 -0.086 0.000 1.181 74 A CA 1.725 53.745 52.037 -0.029 0.000 0.620 74 A CB -0.907 18.127 19.000 0.056 0.000 0.819 74 A HN 0.371 nan 8.150 nan 0.000 0.442 75 V N 0.203 120.056 119.914 -0.101 0.000 2.295 75 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 75 V C 2.705 178.685 176.094 -0.190 0.000 1.049 75 V CA 2.030 64.219 62.300 -0.186 0.000 1.024 75 V CB -0.791 30.962 31.823 -0.117 0.000 0.648 75 V HN 0.427 nan 8.190 nan 0.000 0.447 76 R N 0.563 120.998 120.500 -0.108 0.000 2.115 76 R HA -0.023 4.314 4.340 -0.005 0.000 0.230 76 R C 2.383 178.628 176.300 -0.093 0.000 1.111 76 R CA 1.230 57.277 56.100 -0.089 0.000 0.976 76 R CB -1.394 28.877 30.300 -0.049 0.000 0.870 76 R HN 0.573 nan 8.270 nan 0.000 0.445 77 G N 1.033 109.779 108.800 -0.090 0.000 2.418 77 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.217 77 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.217 77 G C 1.620 176.460 174.900 -0.099 0.000 1.158 77 G CA 0.427 45.479 45.100 -0.080 0.000 0.771 77 G HN 0.233 nan 8.290 nan 0.000 0.545 78 I N 0.388 120.867 120.570 -0.152 0.000 2.163 78 I HA -0.159 4.008 4.170 -0.005 0.000 0.243 78 I C 2.576 178.589 176.117 -0.173 0.000 1.085 78 I CA 0.904 62.089 61.300 -0.191 0.000 1.347 78 I CB -0.136 37.644 38.000 -0.366 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.229 120.877 121.223 -0.195 0.000 2.395 79 L HA -0.070 4.267 4.340 -0.005 0.000 0.218 79 L C 2.341 179.175 176.870 -0.059 0.000 1.130 79 L CA 0.767 55.534 54.840 -0.121 0.000 0.826 79 L CB -0.371 41.624 42.059 -0.107 0.000 0.941 79 L HN 0.129 nan 8.230 nan 0.000 0.451 80 R N -0.448 120.016 120.500 -0.059 0.000 2.276 80 R HA 0.041 4.378 4.340 -0.005 0.000 0.196 80 R C 0.714 176.997 176.300 -0.028 0.000 0.961 80 R CA -0.055 56.024 56.100 -0.035 0.000 1.024 80 R CB 0.038 30.317 30.300 -0.034 0.000 0.940 80 R HN 0.195 nan 8.270 nan 0.000 0.480 81 N N 0.468 119.148 118.700 -0.033 0.000 2.422 81 N HA 0.088 4.825 4.740 -0.005 0.000 0.266 81 N C 0.396 175.902 175.510 -0.007 0.000 1.007 81 N CA 0.053 53.091 53.050 -0.020 0.000 0.941 81 N CB 1.709 40.181 38.487 -0.026 0.000 1.115 81 N HN 0.027 nan 8.380 nan 0.000 0.492 82 A N 4.152 126.971 122.820 -0.002 0.000 2.076 82 A HA -0.141 4.176 4.320 -0.005 0.000 0.220 82 A C 1.722 179.312 177.584 0.011 0.000 1.160 82 A CA 1.389 53.429 52.037 0.005 0.000 0.653 82 A CB 0.008 19.011 19.000 0.004 0.000 0.801 82 A HN 0.625 nan 8.150 nan 0.000 0.455 83 K N -0.547 119.860 120.400 0.011 0.000 2.202 83 K HA 0.287 4.604 4.320 -0.005 0.000 0.201 83 K C 1.640 178.256 176.600 0.026 0.000 1.051 83 K CA 0.671 56.969 56.287 0.018 0.000 0.977 83 K CB -0.342 32.169 32.500 0.019 0.000 0.792 83 K HN 0.485 nan 8.250 nan 0.000 0.469 84 L N 0.299 121.535 121.223 0.022 0.000 2.162 84 L HA 0.076 4.414 4.340 -0.005 0.000 0.205 84 L C 2.351 179.261 176.870 0.067 0.000 1.086 84 L CA 0.729 55.590 54.840 0.035 0.000 0.778 84 L CB -0.274 41.787 42.059 0.004 0.000 0.928 84 L HN 0.116 nan 8.230 nan 0.000 0.446 85 K N 0.802 121.229 120.400 0.045 0.000 2.032 85 K HA -0.156 4.161 4.320 -0.005 0.000 0.209 85 K C -0.565 176.108 176.600 0.122 0.000 1.048 85 K CA 1.554 57.887 56.287 0.077 0.000 0.927 85 K CB -0.724 31.799 32.500 0.038 0.000 0.712 85 K HN 0.157 nan 8.250 nan 0.000 0.441 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.430 178.782 177.300 0.087 0.000 1.149 86 P CA 0.973 64.116 63.100 0.072 0.000 0.817 86 P CB 0.009 31.735 31.700 0.043 0.000 0.785 87 V N -1.105 118.868 119.914 0.097 0.000 2.323 87 V HA -0.245 3.873 4.120 -0.005 0.000 0.244 87 V C 2.488 178.674 176.094 0.155 0.000 1.041 87 V CA 1.571 63.932 62.300 0.103 0.000 1.025 87 V CB -1.526 30.348 31.823 0.085 0.000 0.656 87 V HN -0.016 nan 8.190 nan 0.000 0.451 88 Y N 1.520 121.853 120.300 0.055 0.000 2.114 88 Y HA -0.315 4.232 4.550 -0.005 0.000 0.282 88 Y C 2.449 178.383 175.900 0.057 0.000 1.165 88 Y CA 2.223 60.360 58.100 0.061 0.000 1.148 88 Y CB -0.230 38.255 38.460 0.042 0.000 0.972 88 Y HN 0.298 nan 8.280 nan 0.000 0.504 89 D N -0.787 119.714 120.400 0.168 0.000 2.218 89 D HA -0.166 4.471 4.640 -0.005 0.000 0.204 89 D C 2.349 178.654 176.300 0.009 0.000 0.976 89 D CA 1.528 55.567 54.000 0.066 0.000 0.853 89 D CB -0.421 40.439 40.800 0.100 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.638 115.082 115.700 0.034 0.000 2.489 90 S HA 0.010 4.478 4.470 -0.005 0.000 0.228 90 S C 1.003 175.635 174.600 0.054 0.000 0.995 90 S CA -0.102 58.122 58.200 0.041 0.000 0.934 90 S CB -0.108 63.122 63.200 0.050 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.910 124.144 121.223 0.017 0.000 2.421 91 L HA 0.374 4.711 4.340 -0.005 0.000 0.263 91 L C 0.517 177.351 176.870 -0.060 0.000 1.122 91 L CA -0.961 53.898 54.840 0.031 0.000 0.804 91 L CB 0.531 42.595 42.059 0.007 0.000 1.150 91 L HN 0.381 nan 8.230 nan 0.000 0.457 92 D N 1.068 121.436 120.400 -0.052 0.000 2.360 92 D HA 0.046 4.683 4.640 -0.005 0.000 0.242 92 D C 0.722 176.929 176.300 -0.155 0.000 1.184 92 D CA -0.131 53.810 54.000 -0.099 0.000 0.930 92 D CB 1.524 42.261 40.800 -0.105 0.000 1.161 92 D HN 0.590 nan 8.370 nan 0.000 0.447 93 A N 1.240 123.984 122.820 -0.127 0.000 2.019 93 A HA -0.087 4.230 4.320 -0.005 0.000 0.219 93 A C 2.299 179.800 177.584 -0.139 0.000 1.164 93 A CA 1.117 53.087 52.037 -0.112 0.000 0.644 93 A CB -0.679 18.304 19.000 -0.029 0.000 0.805 93 A HN 0.459 nan 8.150 nan 0.000 0.449 94 V N -0.128 119.638 119.914 -0.246 0.000 2.307 94 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 94 V C 2.567 178.348 176.094 -0.522 0.000 1.045 94 V CA 2.112 64.099 62.300 -0.523 0.000 1.024 94 V CB -0.765 30.593 31.823 -0.776 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.322 119.944 120.500 -0.391 0.000 2.115 95 R HA -0.054 4.283 4.340 -0.005 0.000 0.230 95 R C 2.519 178.712 176.300 -0.178 0.000 1.111 95 R CA 0.942 56.857 56.100 -0.309 0.000 0.976 95 R CB -0.297 29.909 30.300 -0.157 0.000 0.870 95 R HN 0.472 nan 8.270 nan 0.000 0.445 96 R N 0.477 120.875 120.500 -0.170 0.000 2.091 96 R HA -0.118 4.220 4.340 -0.005 0.000 0.238 96 R C 2.336 178.640 176.300 0.007 0.000 1.136 96 R CA 1.534 57.554 56.100 -0.132 0.000 0.959 96 R CB -0.383 29.687 30.300 -0.383 0.000 0.856 96 R HN 0.198 nan 8.270 nan 0.000 0.437 97 A N 1.144 123.925 122.820 -0.065 0.000 1.908 97 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 97 A C 2.364 179.879 177.584 -0.116 0.000 1.181 97 A CA 1.739 53.766 52.037 -0.016 0.000 0.627 97 A CB -0.637 18.445 19.000 0.137 0.000 0.818 97 A HN 0.421 nan 8.150 nan 0.000 0.445 98 A N -0.686 121.931 122.820 -0.338 0.000 1.902 98 A HA -0.049 4.268 4.320 -0.005 0.000 0.217 98 A C 2.135 179.526 177.584 -0.321 0.000 1.181 98 A CA 1.738 53.435 52.037 -0.566 0.000 0.623 98 A CB -0.570 17.556 19.000 -1.455 0.000 0.818 98 A HN 0.604 nan 8.150 nan 0.000 0.443 99 L N -0.121 121.068 121.223 -0.057 0.000 2.056 99 L HA -0.063 4.274 4.340 -0.005 0.000 0.207 99 L C 2.224 179.159 176.870 0.108 0.000 1.078 99 L CA 1.568 56.549 54.840 0.234 0.000 0.749 99 L CB -0.369 41.917 42.059 0.378 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.352 120.276 120.570 0.097 0.000 2.286 100 I HA -0.312 3.855 4.170 -0.005 0.000 0.248 100 I C 2.372 178.520 176.117 0.053 0.000 1.115 100 I CA 1.325 62.658 61.300 0.054 0.000 1.392 100 I CB -0.639 37.381 38.000 0.033 0.000 1.065 100 I HN 0.434 nan 8.210 nan 0.000 0.418 101 N N 1.403 120.114 118.700 0.018 0.000 2.069 101 N HA -0.197 4.540 4.740 -0.005 0.000 0.191 101 N C 1.961 177.531 175.510 0.100 0.000 1.031 101 N CA 1.817 54.894 53.050 0.045 0.000 0.852 101 N CB -0.113 38.390 38.487 0.028 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N 0.017 119.623 119.600 0.010 0.000 2.117 102 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 102 M C 2.216 178.454 176.300 -0.104 0.000 1.065 102 M CA 1.139 56.347 55.300 -0.154 0.000 1.114 102 M CB -0.191 32.201 32.600 -0.346 0.000 1.361 102 M HN -0.041 nan 8.290 nan 0.000 0.408 103 V N -0.201 119.691 119.914 -0.035 0.000 2.427 103 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 103 V C 2.086 178.207 176.094 0.046 0.000 1.051 103 V CA 1.668 63.955 62.300 -0.021 0.000 1.048 103 V CB -0.797 31.013 31.823 -0.021 0.000 0.666 103 V HN 0.358 nan 8.190 nan 0.000 0.456 104 F N 0.796 120.726 119.950 -0.034 0.000 2.126 104 F HA -0.260 4.264 4.527 -0.005 0.000 0.299 104 F C 2.571 178.387 175.800 0.027 0.000 1.096 104 F CA 2.449 60.453 58.000 0.006 0.000 1.255 104 F CB -0.182 38.840 39.000 0.036 0.000 0.997 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 Q N -0.038 119.937 119.800 0.292 0.000 2.083 105 Q HA -0.164 4.173 4.340 -0.005 0.000 0.198 105 Q C 1.909 177.964 176.000 0.091 0.000 0.969 105 Q CA 1.920 57.862 55.803 0.232 0.000 0.838 105 Q CB -0.048 28.854 28.738 0.274 0.000 0.900 105 Q HN 0.642 nan 8.270 nan 0.000 0.436 106 M N -2.909 116.699 119.600 0.013 0.000 2.292 106 M HA 0.438 4.916 4.480 -0.005 0.000 0.286 106 M C 0.371 176.659 176.300 -0.021 0.000 1.002 106 M CA 0.386 55.687 55.300 0.002 0.000 1.029 106 M CB 1.631 34.210 32.600 -0.035 0.000 1.537 106 M HN 0.070 nan 8.290 nan 0.000 0.543 107 G N 2.170 110.942 108.800 -0.046 0.000 2.705 107 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.686 107 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.686 107 G C -0.049 174.823 174.900 -0.046 0.000 1.285 107 G CA 0.067 45.135 45.100 -0.053 0.000 0.800 107 G HN 0.627 nan 8.290 nan 0.000 0.611 108 E N -0.317 119.856 120.200 -0.045 0.000 2.058 108 E HA -0.176 4.171 4.350 -0.005 0.000 0.194 108 E C 2.326 178.915 176.600 -0.019 0.000 0.997 108 E CA 2.241 58.618 56.400 -0.039 0.000 0.801 108 E CB -0.275 29.400 29.700 -0.042 0.000 0.746 108 E HN 0.611 nan 8.360 nan 0.000 0.450 109 T N -0.002 114.545 114.554 -0.012 0.000 2.777 109 T HA -0.078 4.269 4.350 -0.005 0.000 0.266 109 T C 1.735 176.456 174.700 0.035 0.000 1.040 109 T CA 1.186 63.291 62.100 0.007 0.000 1.141 109 T CB -0.618 68.251 68.868 0.002 0.000 0.868 109 T HN 0.443 nan 8.240 nan 0.000 0.444 110 G N 1.156 109.980 108.800 0.039 0.000 2.421 110 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.216 110 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.216 110 G C 1.687 176.679 174.900 0.153 0.000 1.171 110 G CA 0.966 46.124 45.100 0.097 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.498 121.421 119.914 0.016 0.000 2.427 111 V HA -0.058 4.059 4.120 -0.005 0.000 0.248 111 V C 3.261 179.394 176.094 0.066 0.000 1.051 111 V CA 1.748 64.003 62.300 -0.074 0.000 1.048 111 V CB -0.763 30.947 31.823 -0.189 0.000 0.666 111 V HN 0.457 nan 8.190 nan 0.000 0.456 112 A N 0.695 123.547 122.820 0.053 0.000 2.125 112 A HA -0.027 4.290 4.320 -0.005 0.000 0.219 112 A C 2.246 179.887 177.584 0.095 0.000 1.156 112 A CA 1.495 53.566 52.037 0.057 0.000 0.671 112 A CB -0.841 18.176 19.000 0.027 0.000 0.794 112 A HN 0.551 nan 8.150 nan 0.000 0.459 113 G N -1.933 106.951 108.800 0.139 0.000 2.744 113 G HA2 0.071 4.028 3.960 -0.005 0.000 0.211 113 G HA3 0.071 4.028 3.960 -0.005 0.000 0.211 113 G C 0.454 175.420 174.900 0.109 0.000 1.143 113 G CA -0.078 45.085 45.100 0.104 0.000 0.788 113 G HN 0.445 nan 8.290 nan 0.000 0.534 114 F N 2.044 121.978 119.950 -0.027 0.000 2.733 114 F HA 0.177 4.702 4.527 -0.004 0.000 0.344 114 F C 1.939 177.721 175.800 -0.029 0.000 1.179 114 F CA -0.385 57.600 58.000 -0.025 0.000 1.316 114 F CB 0.164 39.137 39.000 -0.045 0.000 1.577 114 F HN -0.043 nan 8.300 nan 0.000 0.591 115 T N -0.736 113.865 114.554 0.079 0.000 2.720 115 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 115 T C 2.113 176.831 174.700 0.030 0.000 1.037 115 T CA 1.422 63.547 62.100 0.043 0.000 1.144 115 T CB -0.131 68.745 68.868 0.012 0.000 0.864 115 T HN 0.329 nan 8.240 nan 0.000 0.444 116 N N 0.731 119.443 118.700 0.019 0.000 2.106 116 N HA -0.026 4.711 4.740 -0.005 0.000 0.188 116 N C 2.104 177.626 175.510 0.021 0.000 1.029 116 N CA 1.166 54.221 53.050 0.008 0.000 0.848 116 N CB -0.447 38.037 38.487 -0.005 0.000 1.007 116 N HN 0.197 nan 8.380 nan 0.000 0.423 117 S N 0.491 116.232 115.700 0.068 0.000 2.382 117 S HA -0.008 4.459 4.470 -0.005 0.000 0.228 117 S C 2.023 176.613 174.600 -0.017 0.000 1.027 117 S CA 0.649 58.882 58.200 0.055 0.000 0.991 117 S CB -0.195 63.103 63.200 0.163 0.000 0.823 117 S HN 0.299 nan 8.310 nan 0.000 0.469 118 L N 0.832 122.060 121.223 0.009 0.000 2.093 118 L HA -0.071 4.266 4.340 -0.005 0.000 0.208 118 L C 2.701 179.554 176.870 -0.028 0.000 1.085 118 L CA 1.185 56.012 54.840 -0.021 0.000 0.755 118 L CB -0.393 41.674 42.059 0.014 0.000 0.904 118 L HN 0.248 nan 8.230 nan 0.000 0.435 119 R N 0.278 120.765 120.500 -0.022 0.000 2.081 119 R HA -0.156 4.181 4.340 -0.005 0.000 0.235 119 R C 2.313 178.571 176.300 -0.070 0.000 1.131 119 R CA 1.478 57.555 56.100 -0.038 0.000 0.960 119 R CB -0.121 30.161 30.300 -0.030 0.000 0.856 119 R HN 0.269 nan 8.270 nan 0.000 0.436 120 M N 0.326 119.883 119.600 -0.071 0.000 2.175 120 M HA -0.131 4.346 4.480 -0.005 0.000 0.264 120 M C 2.149 178.349 176.300 -0.167 0.000 1.063 120 M CA 1.369 56.604 55.300 -0.109 0.000 1.119 120 M CB -0.094 32.464 32.600 -0.070 0.000 1.377 120 M HN 0.187 nan 8.290 nan 0.000 0.415 121 L N -0.287 120.867 121.223 -0.115 0.000 2.046 121 L HA -0.233 4.105 4.340 -0.005 0.000 0.208 121 L C 2.628 179.420 176.870 -0.130 0.000 1.077 121 L CA 1.430 56.227 54.840 -0.071 0.000 0.747 121 L CB -0.641 41.395 42.059 -0.040 0.000 0.896 121 L HN 0.344 nan 8.230 nan 0.000 0.432 122 Q N 0.059 119.806 119.800 -0.088 0.000 2.170 122 Q HA -0.232 4.105 4.340 -0.005 0.000 0.203 122 Q C 2.058 177.970 176.000 -0.148 0.000 0.976 122 Q CA 1.423 57.182 55.803 -0.073 0.000 0.858 122 Q CB 0.057 28.772 28.738 -0.039 0.000 0.907 122 Q HN 0.487 nan 8.270 nan 0.000 0.433 123 Q N 0.013 119.692 119.800 -0.201 0.000 2.472 123 Q HA 0.001 4.338 4.340 -0.005 0.000 0.208 123 Q C -0.399 175.356 176.000 -0.409 0.000 0.958 123 Q CA 0.423 56.085 55.803 -0.235 0.000 0.932 123 Q CB 0.333 28.958 28.738 -0.189 0.000 1.007 123 Q HN 0.241 nan 8.270 nan 0.000 0.508 124 K N 0.505 120.478 120.400 -0.710 0.000 3.096 124 K HA -0.202 4.115 4.320 -0.005 0.000 0.266 124 K C -0.743 175.089 176.600 -1.280 0.000 1.043 124 K CA 0.463 55.836 56.287 -1.523 0.000 0.758 124 K CB -1.263 30.673 32.500 -0.940 0.000 1.260 124 K HN 0.251 nan 8.250 nan 0.000 0.481 125 R N 0.248 120.288 120.500 -0.767 0.000 3.570 125 R HA 0.087 4.424 4.340 -0.005 0.000 0.233 125 R C 0.604 176.768 176.300 -0.226 0.000 1.492 125 R CA -0.258 55.601 56.100 -0.401 0.000 1.504 125 R CB -0.138 30.030 30.300 -0.220 0.000 1.314 125 R HN 0.321 nan 8.270 nan 0.000 0.687 126 W N 0.376 121.678 121.300 0.004 0.000 2.388 126 W HA -0.117 4.540 4.660 -0.004 0.000 0.294 126 W C 1.199 177.732 176.519 0.024 0.000 1.212 126 W CA 0.225 57.580 57.345 0.018 0.000 1.271 126 W CB 0.155 29.634 29.460 0.032 0.000 1.126 126 W HN 0.374 nan 8.180 nan 0.000 0.535 127 D N 0.234 120.770 120.400 0.226 0.000 2.149 127 D HA -0.137 4.500 4.640 -0.005 0.000 0.201 127 D C 1.775 178.129 176.300 0.091 0.000 0.972 127 D CA 1.290 55.376 54.000 0.143 0.000 0.835 127 D CB -0.399 40.460 40.800 0.099 0.000 0.966 127 D HN 0.241 nan 8.370 nan 0.000 0.476 128 E N 0.514 120.746 120.200 0.052 0.000 2.077 128 E HA -0.128 4.219 4.350 -0.005 0.000 0.193 128 E C 2.084 178.705 176.600 0.036 0.000 0.989 128 E CA 0.981 57.394 56.400 0.023 0.000 0.800 128 E CB -0.065 29.627 29.700 -0.014 0.000 0.746 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.620 124.470 122.820 0.051 0.000 1.877 129 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 129 A C 2.422 180.062 177.584 0.094 0.000 1.186 129 A CA 1.774 53.844 52.037 0.054 0.000 0.620 129 A CB -0.722 18.313 19.000 0.058 0.000 0.822 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.628 122.274 122.820 0.137 0.000 1.902 130 A HA -0.027 4.290 4.320 -0.005 0.000 0.217 130 A C 2.239 179.876 177.584 0.089 0.000 1.181 130 A CA 1.841 53.968 52.037 0.151 0.000 0.623 130 A CB -0.984 18.110 19.000 0.158 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 V N 1.136 121.081 119.914 0.053 0.000 2.343 131 V HA -0.267 3.850 4.120 -0.005 0.000 0.247 131 V C 2.500 178.598 176.094 0.007 0.000 1.051 131 V CA 2.197 64.500 62.300 0.006 0.000 1.036 131 V CB -0.876 30.950 31.823 0.004 0.000 0.654 131 V HN 0.764 nan 8.190 nan 0.000 0.451 132 N N 0.017 118.742 118.700 0.042 0.000 2.216 132 N HA -0.081 4.656 4.740 -0.005 0.000 0.183 132 N C 1.883 177.471 175.510 0.131 0.000 1.017 132 N CA 1.055 54.137 53.050 0.054 0.000 0.861 132 N CB 0.001 38.519 38.487 0.051 0.000 0.986 132 N HN 0.429 nan 8.380 nan 0.000 0.428 133 L N 0.899 122.247 121.223 0.207 0.000 2.127 133 L HA -0.116 4.221 4.340 -0.005 0.000 0.211 133 L C 2.437 179.557 176.870 0.418 0.000 1.089 133 L CA 1.242 56.340 54.840 0.430 0.000 0.757 133 L CB -0.349 41.977 42.059 0.445 0.000 0.899 133 L HN 0.165 nan 8.230 nan 0.000 0.434 134 A N -0.608 122.264 122.820 0.086 0.000 2.168 134 A HA -0.080 4.237 4.320 -0.005 0.000 0.215 134 A C 1.263 178.735 177.584 -0.186 0.000 1.152 134 A CA 0.610 52.459 52.037 -0.313 0.000 0.716 134 A CB -0.252 18.275 19.000 -0.787 0.000 0.794 134 A HN 0.257 nan 8.150 nan 0.000 0.465 135 K N 1.808 122.200 120.400 -0.015 0.000 2.502 135 K HA 0.244 4.561 4.320 -0.005 0.000 0.244 135 K C -0.609 176.021 176.600 0.051 0.000 1.249 135 K CA 0.199 56.483 56.287 -0.005 0.000 1.193 135 K CB -0.117 32.370 32.500 -0.022 0.000 1.674 135 K HN 0.486 nan 8.250 nan 0.000 0.302 136 S N -1.164 114.625 115.700 0.148 0.000 2.550 136 S HA 0.275 4.742 4.470 -0.005 0.000 0.270 136 S C 0.531 175.287 174.600 0.259 0.000 1.145 136 S CA -1.159 57.163 58.200 0.205 0.000 0.852 136 S CB 2.018 65.486 63.200 0.447 0.000 1.119 136 S HN 0.475 nan 8.310 nan 0.000 0.465 137 R N 0.034 120.664 120.500 0.217 0.000 2.091 137 R HA -0.145 4.192 4.340 -0.005 0.000 0.238 137 R C 1.837 178.321 176.300 0.306 0.000 1.136 137 R CA 2.219 58.447 56.100 0.213 0.000 0.959 137 R CB -0.501 29.900 30.300 0.168 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.721 122.156 121.300 0.225 0.000 2.301 138 W HA -0.340 4.316 4.660 -0.006 0.000 0.325 138 W C 1.961 178.608 176.519 0.214 0.000 1.250 138 W CA 2.125 59.614 57.345 0.241 0.000 1.261 138 W CB -1.192 28.483 29.460 0.359 0.000 1.157 138 W HN 0.224 nan 8.180 nan 0.000 0.473 139 Y N 1.477 121.763 120.300 -0.023 0.000 2.145 139 Y HA -0.292 4.256 4.550 -0.005 0.000 0.286 139 Y C 2.287 178.089 175.900 -0.164 0.000 1.145 139 Y CA 2.822 60.729 58.100 -0.321 0.000 1.148 139 Y CB -1.023 37.358 38.460 -0.132 0.000 0.981 139 Y HN 0.037 nan 8.280 nan 0.000 0.507 140 N N -0.506 118.265 118.700 0.118 0.000 2.166 140 N HA -0.185 4.552 4.740 -0.005 0.000 0.186 140 N C 1.614 177.084 175.510 -0.066 0.000 1.019 140 N CA 1.508 54.580 53.050 0.037 0.000 0.856 140 N CB -0.097 38.455 38.487 0.108 0.000 0.993 140 N HN 0.391 nan 8.380 nan 0.000 0.426 141 Q N -0.640 119.140 119.800 -0.032 0.000 2.212 141 Q HA 0.065 4.402 4.340 -0.005 0.000 0.199 141 Q C 0.410 176.359 176.000 -0.085 0.000 0.950 141 Q CA 0.967 56.752 55.803 -0.029 0.000 0.863 141 Q CB 0.134 28.896 28.738 0.040 0.000 0.944 141 Q HN 0.442 nan 8.270 nan 0.000 0.465 142 T N -1.848 112.604 114.554 -0.170 0.000 3.504 142 T HA 0.287 4.634 4.350 -0.005 0.000 0.286 142 T C -2.275 172.175 174.700 -0.417 0.000 1.530 142 T CA -1.502 60.473 62.100 -0.209 0.000 1.652 142 T CB 1.345 70.157 68.868 -0.094 0.000 0.895 142 T HN -0.094 nan 8.240 nan 0.000 0.674 143 P HA -0.061 nan 4.420 nan 0.000 0.217 143 P C 1.114 178.101 177.300 -0.522 0.000 1.151 143 P CA 0.909 63.540 63.100 -0.782 0.000 0.828 143 P CB 0.184 31.473 31.700 -0.685 0.000 0.788 144 N N -0.343 118.173 118.700 -0.306 0.000 2.188 144 N HA -0.099 4.638 4.740 -0.005 0.000 0.184 144 N C 2.224 177.622 175.510 -0.185 0.000 1.018 144 N CA 0.353 53.278 53.050 -0.209 0.000 0.858 144 N CB -0.200 38.202 38.487 -0.143 0.000 0.989 144 N HN 0.057 nan 8.380 nan 0.000 0.426 145 R N 1.263 121.663 120.500 -0.167 0.000 2.073 145 R HA -0.010 4.327 4.340 -0.005 0.000 0.229 145 R C 2.125 178.366 176.300 -0.099 0.000 1.120 145 R CA 1.193 57.249 56.100 -0.073 0.000 0.967 145 R CB -0.178 30.133 30.300 0.018 0.000 0.862 145 R HN 0.133 nan 8.270 nan 0.000 0.436 146 A N 1.402 123.997 122.820 -0.376 0.000 1.933 146 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 146 A C 2.014 179.475 177.584 -0.205 0.000 1.175 146 A CA 1.514 53.160 52.037 -0.651 0.000 0.628 146 A CB -0.295 17.852 19.000 -1.421 0.000 0.814 146 A HN 0.330 nan 8.150 nan 0.000 0.444 147 K N -0.589 119.720 120.400 -0.152 0.000 2.063 147 K HA -0.135 4.182 4.320 -0.005 0.000 0.208 147 K C 2.317 178.924 176.600 0.013 0.000 1.048 147 K CA 1.516 57.811 56.287 0.012 0.000 0.928 147 K CB -0.183 32.305 32.500 -0.020 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.329 120.799 120.500 -0.051 0.000 2.075 148 R HA -0.090 4.247 4.340 -0.005 0.000 0.232 148 R C 2.314 178.685 176.300 0.118 0.000 1.126 148 R CA 1.242 57.286 56.100 -0.093 0.000 0.963 148 R CB -0.419 29.663 30.300 -0.362 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.423 121.471 119.914 0.222 0.000 2.358 149 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 149 V C 2.260 178.499 176.094 0.243 0.000 1.047 149 V CA 1.646 64.106 62.300 0.267 0.000 1.035 149 V CB -0.355 31.750 31.823 0.469 0.000 0.658 149 V HN 0.274 nan 8.190 nan 0.000 0.452 150 I N -0.103 120.671 120.570 0.340 0.000 2.226 150 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 150 I C 2.524 178.786 176.117 0.241 0.000 1.100 150 I CA 1.763 63.294 61.300 0.384 0.000 1.374 150 I CB -0.599 37.591 38.000 0.317 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.073 114.709 114.554 0.137 0.000 2.788 151 T HA -0.161 4.186 4.350 -0.005 0.000 0.268 151 T C 1.875 176.586 174.700 0.020 0.000 1.044 151 T CA 1.970 64.113 62.100 0.072 0.000 1.139 151 T CB -0.288 68.602 68.868 0.037 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.363 115.915 114.554 -0.004 0.000 2.777 152 T HA 0.017 4.365 4.350 -0.005 0.000 0.266 152 T C 1.601 176.154 174.700 -0.246 0.000 1.040 152 T CA 0.982 62.973 62.100 -0.181 0.000 1.141 152 T CB -0.529 68.205 68.868 -0.224 0.000 0.868 152 T HN 0.393 nan 8.240 nan 0.000 0.444 153 F N 1.059 120.953 119.950 -0.094 0.000 2.186 153 F HA -0.003 4.522 4.527 -0.004 0.000 0.299 153 F C 2.772 178.447 175.800 -0.209 0.000 1.090 153 F CA 0.758 58.674 58.000 -0.140 0.000 1.307 153 F CB -0.098 38.931 39.000 0.048 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N 0.262 120.829 120.500 0.113 0.000 2.092 154 R HA -0.140 4.197 4.340 -0.005 0.000 0.231 154 R C 2.049 178.271 176.300 -0.131 0.000 1.119 154 R CA 1.976 58.123 56.100 0.078 0.000 0.970 154 R CB -0.329 30.040 30.300 0.114 0.000 0.864 154 R HN 0.353 nan 8.270 nan 0.000 0.440 155 T N -4.791 109.653 114.554 -0.184 0.000 2.990 155 T HA 0.214 4.562 4.350 -0.005 0.000 0.249 155 T C 1.267 175.769 174.700 -0.331 0.000 1.039 155 T CA 0.488 62.465 62.100 -0.204 0.000 1.036 155 T CB 0.726 69.526 68.868 -0.113 0.000 0.994 155 T HN 0.358 nan 8.240 nan 0.000 0.489 156 G N 1.889 110.430 108.800 -0.432 0.000 2.153 156 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.252 156 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.252 156 G C 0.234 174.884 174.900 -0.416 0.000 0.994 156 G CA 0.825 45.640 45.100 -0.475 0.000 0.698 156 G HN 1.265 nan 8.290 nan 0.000 0.521 157 T N -4.486 109.850 114.554 -0.364 0.000 2.910 157 T HA 0.588 4.936 4.350 -0.005 0.000 0.287 157 T C 0.333 174.840 174.700 -0.322 0.000 1.050 157 T CA -0.575 61.347 62.100 -0.296 0.000 1.011 157 T CB 1.391 70.198 68.868 -0.102 0.000 1.195 157 T HN 0.315 nan 8.240 nan 0.000 0.540 158 W N 0.310 121.613 121.300 0.005 0.000 3.305 158 W HA 0.269 4.928 4.660 -0.002 0.000 0.392 158 W C 0.696 177.278 176.519 0.105 0.000 1.121 158 W CA -0.609 56.777 57.345 0.068 0.000 1.909 158 W CB 0.079 29.559 29.460 0.034 0.000 1.065 158 W HN 0.731 nan 8.180 nan 0.000 0.714 159 D N 0.684 121.211 120.400 0.211 0.000 2.218 159 D HA -0.170 4.467 4.640 -0.005 0.000 0.204 159 D C 2.212 178.578 176.300 0.109 0.000 0.976 159 D CA 1.385 55.466 54.000 0.136 0.000 0.853 159 D CB -0.297 40.540 40.800 0.062 0.000 0.939 159 D HN 0.183 nan 8.370 nan 0.000 0.481 160 A N -0.822 122.063 122.820 0.108 0.000 2.167 160 A HA -0.086 4.231 4.320 -0.005 0.000 0.214 160 A C 1.162 178.604 177.584 -0.236 0.000 1.151 160 A CA 0.652 52.640 52.037 -0.081 0.000 0.735 160 A CB -0.419 18.478 19.000 -0.172 0.000 0.802 160 A HN 0.283 nan 8.150 nan 0.000 0.467 161 Y N -0.182 120.189 120.300 0.119 0.000 2.445 161 Y HA 0.164 4.711 4.550 -0.005 0.000 0.247 161 Y C 0.888 176.812 175.900 0.041 0.000 1.129 161 Y CA -0.097 58.052 58.100 0.082 0.000 1.251 161 Y CB 0.309 38.833 38.460 0.106 0.000 1.176 161 Y HN 0.274 nan 8.280 nan 0.000 0.522 162 K N 1.522 122.023 120.400 0.168 0.000 2.412 162 K HA 0.028 4.346 4.320 -0.005 0.000 0.281 162 K C 0.297 176.924 176.600 0.046 0.000 1.027 162 K CA 0.490 56.834 56.287 0.095 0.000 0.989 162 K CB 0.167 32.723 32.500 0.094 0.000 0.935 162 K HN 0.244 nan 8.250 nan 0.000 0.475 163 N N 0.134 118.853 118.700 0.030 0.000 2.946 163 N HA -0.183 4.554 4.740 -0.005 0.000 0.207 163 N C -0.426 175.089 175.510 0.009 0.000 0.906 163 N CA 1.027 54.085 53.050 0.013 0.000 1.035 163 N CB -1.063 37.427 38.487 0.005 0.000 0.998 163 N HN 0.389 nan 8.380 nan 0.000 0.595 164 L N 0.000 121.235 121.223 0.021 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.083 42.059 0.039 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502