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 3dn3_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 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 0.000 175.737 176.300 -0.938 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.873 0.000 0.988 1 M CB 0.000 31.745 32.600 -1.424 0.000 1.302 2 N N 1.873 120.087 118.700 -0.810 0.000 3.106 2 N HA 0.455 5.194 4.740 -0.001 0.000 0.253 2 N C -0.152 175.196 175.510 -0.270 0.000 1.506 2 N CA -0.691 52.129 53.050 -0.384 0.000 0.876 2 N CB 0.177 38.615 38.487 -0.082 0.000 1.452 2 N HN 0.541 nan 8.380 nan 0.000 0.542 3 I N -0.314 120.238 120.570 -0.030 0.000 2.264 3 I HA 0.019 4.188 4.170 -0.001 0.000 0.248 3 I C 1.098 177.099 176.117 -0.194 0.000 1.111 3 I CA 1.384 62.619 61.300 -0.108 0.000 1.382 3 I CB -0.526 37.378 38.000 -0.160 0.000 1.060 3 I HN 0.593 nan 8.210 nan 0.000 0.418 4 F N 0.950 120.837 119.950 -0.105 0.000 2.084 4 F HA -0.151 4.376 4.527 -0.001 0.000 0.296 4 F C 2.518 178.365 175.800 0.079 0.000 1.111 4 F CA 1.838 59.843 58.000 0.008 0.000 1.224 4 F CB -0.706 38.282 39.000 -0.020 0.000 0.991 4 F HN 0.082 nan 8.300 nan 0.000 0.471 5 E N -0.140 120.120 120.200 0.101 0.000 2.110 5 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 5 E C 2.184 178.717 176.600 -0.113 0.000 0.988 5 E CA 1.245 57.625 56.400 -0.033 0.000 0.804 5 E CB -0.270 29.340 29.700 -0.151 0.000 0.745 5 E HN 0.439 nan 8.360 nan 0.000 0.458 6 M N 0.658 120.114 119.600 -0.241 0.000 2.077 6 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 6 M C 2.124 178.332 176.300 -0.154 0.000 1.070 6 M CA 1.480 56.552 55.300 -0.380 0.000 1.125 6 M CB 0.024 32.337 32.600 -0.478 0.000 1.339 6 M HN 0.122 nan 8.290 nan 0.000 0.409 7 L N -0.198 120.966 121.223 -0.099 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 7 L C 2.630 179.430 176.870 -0.117 0.000 1.094 7 L CA 0.849 55.627 54.840 -0.102 0.000 0.763 7 L CB -0.586 41.353 42.059 -0.200 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 0.971 121.419 120.500 -0.086 0.000 2.091 8 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 8 R C 1.984 178.236 176.300 -0.080 0.000 1.136 8 R CA 1.753 57.747 56.100 -0.177 0.000 0.959 8 R CB -0.637 29.609 30.300 -0.090 0.000 0.856 8 R HN 0.276 nan 8.270 nan 0.000 0.437 9 I N 0.440 121.008 120.570 -0.003 0.000 2.179 9 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 9 I C 1.503 177.664 176.117 0.074 0.000 1.088 9 I CA 1.678 63.015 61.300 0.061 0.000 1.357 9 I CB -0.324 37.783 38.000 0.178 0.000 1.051 9 I HN 0.183 nan 8.210 nan 0.000 0.409 10 D N 0.303 120.770 120.400 0.111 0.000 2.183 10 D HA -0.122 4.518 4.640 -0.001 0.000 0.203 10 D C 2.046 178.394 176.300 0.079 0.000 0.969 10 D CA 1.027 55.102 54.000 0.124 0.000 0.842 10 D CB -0.049 40.860 40.800 0.182 0.000 0.957 10 D HN 0.347 nan 8.370 nan 0.000 0.484 11 E N -0.047 120.170 120.200 0.029 0.000 2.389 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.199 11 E C 1.354 177.959 176.600 0.007 0.000 0.978 11 E CA 0.422 56.856 56.400 0.057 0.000 0.912 11 E CB 0.753 30.491 29.700 0.063 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.694 110.462 108.800 -0.053 0.000 2.750 12 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.228 12 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.228 12 G C -0.865 173.968 174.900 -0.111 0.000 1.367 12 G CA -0.076 44.973 45.100 -0.085 0.000 0.871 12 G HN 0.194 nan 8.290 nan 0.000 0.560 13 L N -0.144 121.011 121.223 -0.112 0.000 2.439 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.126 176.687 176.870 -0.094 0.000 0.972 13 L CA -0.617 54.169 54.840 -0.089 0.000 0.836 13 L CB 1.691 43.703 42.059 -0.079 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 5.284 125.746 120.500 -0.064 0.000 2.575 14 R HA 0.501 4.841 4.340 -0.001 0.000 0.293 14 R C -0.021 176.325 176.300 0.077 0.000 0.983 14 R CA -0.691 55.372 56.100 -0.061 0.000 0.887 14 R CB 1.919 32.041 30.300 -0.297 0.000 1.184 14 R HN 0.709 nan 8.270 nan 0.000 0.445 15 L N 1.545 122.802 121.223 0.057 0.000 2.607 15 L HA 0.225 4.564 4.340 -0.001 0.000 0.228 15 L C 0.116 177.040 176.870 0.090 0.000 1.123 15 L CA 0.677 55.560 54.840 0.071 0.000 0.890 15 L CB -0.068 42.014 42.059 0.038 0.000 1.103 15 L HN 0.343 nan 8.230 nan 0.000 0.468 16 K N 0.453 120.925 120.400 0.119 0.000 2.267 16 K HA 0.488 4.808 4.320 -0.001 0.000 0.246 16 K C -0.390 176.340 176.600 0.216 0.000 0.954 16 K CA -0.937 55.426 56.287 0.127 0.000 0.824 16 K CB 2.702 35.259 32.500 0.094 0.000 1.167 16 K HN -0.118 nan 8.250 nan 0.000 0.431 17 I N 3.550 124.215 120.570 0.159 0.000 2.821 17 I HA -0.137 4.033 4.170 -0.001 0.000 0.294 17 I C -0.248 176.031 176.117 0.271 0.000 1.210 17 I CA 0.529 61.926 61.300 0.162 0.000 1.430 17 I CB -0.414 37.616 38.000 0.050 0.000 1.356 17 I HN 0.531 nan 8.210 nan 0.000 0.563 18 Y N 4.792 125.192 120.300 0.167 0.000 2.634 18 Y HA 0.657 5.206 4.550 -0.001 0.000 0.340 18 Y C -1.000 175.000 175.900 0.166 0.000 1.058 18 Y CA -1.700 56.492 58.100 0.152 0.000 1.081 18 Y CB 0.866 39.381 38.460 0.091 0.000 1.295 18 Y HN 0.250 nan 8.280 nan 0.000 0.487 19 K N 2.356 122.851 120.400 0.159 0.000 2.183 19 K HA 0.199 4.518 4.320 -0.001 0.000 0.274 19 K C -0.765 175.882 176.600 0.079 0.000 1.009 19 K CA -0.782 55.487 56.287 -0.031 0.000 0.888 19 K CB 0.900 33.336 32.500 -0.105 0.000 1.078 19 K HN 0.835 nan 8.250 nan 0.000 0.459 20 D N 0.760 121.144 120.400 -0.027 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.258 20 D C 1.198 177.523 176.300 0.041 0.000 1.279 20 D CA -0.144 53.912 54.000 0.093 0.000 1.016 20 D CB -0.051 40.793 40.800 0.073 0.000 1.107 20 D HN 0.558 nan 8.370 nan 0.000 0.544 21 T N -3.205 111.384 114.554 0.058 0.000 2.881 21 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 21 T C 1.075 175.732 174.700 -0.072 0.000 1.068 21 T CA 0.915 63.023 62.100 0.013 0.000 1.131 21 T CB -0.254 68.642 68.868 0.046 0.000 0.871 21 T HN 0.390 nan 8.240 nan 0.000 0.479 22 E N 0.903 121.013 120.200 -0.150 0.000 2.479 22 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 22 E C 1.566 177.784 176.600 -0.637 0.000 1.049 22 E CA 0.532 56.714 56.400 -0.364 0.000 0.870 22 E CB 0.145 29.610 29.700 -0.391 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.216 109.760 108.800 -0.426 0.000 2.132 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G C -0.357 174.296 174.900 -0.412 0.000 0.989 23 G CA -0.115 44.753 45.100 -0.385 0.000 0.676 23 G HN 0.128 nan 8.290 nan 0.000 0.522 24 Y N -0.168 120.020 120.300 -0.187 0.000 2.323 24 Y HA 0.631 5.180 4.550 -0.001 0.000 0.331 24 Y C 0.769 176.523 175.900 -0.244 0.000 1.092 24 Y CA -2.144 55.821 58.100 -0.225 0.000 1.150 24 Y CB 0.472 38.862 38.460 -0.117 0.000 1.200 24 Y HN 0.170 nan 8.280 nan 0.000 0.472 25 Y N 1.542 121.887 120.300 0.074 0.000 2.717 25 Y HA 0.239 4.788 4.550 -0.001 0.000 0.330 25 Y C 0.710 176.525 175.900 -0.141 0.000 1.217 25 Y CA 0.361 58.430 58.100 -0.052 0.000 1.506 25 Y CB 0.087 38.535 38.460 -0.019 0.000 1.268 25 Y HN 0.510 nan 8.280 nan 0.000 0.561 26 T N 4.434 118.894 114.554 -0.157 0.000 2.868 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.306 26 T C -1.223 173.250 174.700 -0.378 0.000 1.224 26 T CA -0.709 61.181 62.100 -0.350 0.000 1.012 26 T CB 2.009 70.505 68.868 -0.619 0.000 1.221 26 T HN 0.523 nan 8.240 nan 0.000 0.499 27 I N -0.278 120.264 120.570 -0.046 0.000 3.195 27 I HA 0.598 4.767 4.170 -0.001 0.000 0.313 27 I C 0.639 176.952 176.117 0.327 0.000 1.237 27 I CA 0.302 61.724 61.300 0.205 0.000 0.963 27 I CB 1.712 39.809 38.000 0.161 0.000 1.278 27 I HN 0.926 nan 8.210 nan 0.000 0.460 28 G N 4.070 113.055 108.800 0.309 0.000 2.556 28 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G C -0.107 174.906 174.900 0.188 0.000 1.177 28 G CA 0.308 45.528 45.100 0.200 0.000 0.978 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.747 123.383 120.570 0.111 0.000 2.243 29 I HA 0.457 4.626 4.170 -0.001 0.000 0.289 29 I C 1.470 177.726 176.117 0.232 0.000 1.140 29 I CA 0.723 61.998 61.300 -0.041 0.000 1.289 29 I CB 0.111 37.728 38.000 -0.639 0.000 1.498 29 I HN 1.709 nan 8.210 nan 0.000 0.561 30 G N 3.081 112.091 108.800 0.351 0.000 2.283 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.280 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.280 30 G C 0.196 175.296 174.900 0.333 0.000 1.029 30 G CA 0.151 45.501 45.100 0.416 0.000 0.840 30 G HN 0.801 nan 8.290 nan 0.000 0.505 31 H N -0.398 118.791 119.070 0.199 0.000 3.004 31 H HA 0.477 5.032 4.556 -0.001 0.000 0.267 31 H C 0.756 176.086 175.328 0.003 0.000 1.165 31 H CA -0.875 55.224 56.048 0.086 0.000 1.450 31 H CB 0.280 30.110 29.762 0.114 0.000 1.488 31 H HN 0.333 nan 8.280 nan 0.000 0.478 32 L N 5.744 126.735 121.223 -0.387 0.000 2.513 32 L HA 0.017 4.357 4.340 -0.001 0.000 0.272 32 L C -0.041 176.610 176.870 -0.365 0.000 1.187 32 L CA 0.548 55.212 54.840 -0.294 0.000 0.895 32 L CB 0.180 42.096 42.059 -0.238 0.000 1.147 32 L HN 0.861 nan 8.230 nan 0.000 0.483 33 L N 3.112 124.260 121.223 -0.125 0.000 2.200 33 L HA 0.228 4.567 4.340 -0.001 0.000 0.200 33 L C 0.834 177.678 176.870 -0.043 0.000 1.072 33 L CA 0.826 55.649 54.840 -0.027 0.000 0.787 33 L CB -0.096 42.001 42.059 0.063 0.000 0.957 33 L HN 0.802 nan 8.230 nan 0.000 0.459 34 T N -1.999 112.534 114.554 -0.036 0.000 2.907 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.344 34 T C -0.475 174.144 174.700 -0.134 0.000 1.675 34 T CA -0.659 61.401 62.100 -0.066 0.000 1.076 34 T CB 1.412 70.281 68.868 0.002 0.000 1.483 34 T HN -0.014 nan 8.240 nan 0.000 0.487 35 K N 1.080 121.308 120.400 -0.287 0.000 2.444 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.193 35 K C 0.864 177.386 176.600 -0.130 0.000 1.024 35 K CA -0.057 55.903 56.287 -0.544 0.000 1.077 35 K CB 0.296 32.306 32.500 -0.816 0.000 0.833 35 K HN 0.454 nan 8.250 nan 0.000 0.517 36 S N 2.302 117.992 115.700 -0.016 0.000 2.549 36 S HA 0.072 4.542 4.470 -0.001 0.000 0.283 36 S C -1.518 173.187 174.600 0.175 0.000 1.320 36 S CA -1.353 56.889 58.200 0.070 0.000 1.058 36 S CB 0.681 63.916 63.200 0.060 0.000 0.882 36 S HN 0.053 nan 8.310 nan 0.000 0.498 37 P HA 0.048 nan 4.420 nan 0.000 0.242 37 P C 0.070 177.551 177.300 0.301 0.000 1.197 37 P CA 0.128 63.339 63.100 0.184 0.000 0.765 37 P CB -0.074 31.688 31.700 0.104 0.000 0.936 38 S N 0.514 116.353 115.700 0.233 0.000 2.439 38 S HA 0.171 4.640 4.470 -0.001 0.000 0.282 38 S C 1.082 175.705 174.600 0.040 0.000 1.170 38 S CA -0.734 57.549 58.200 0.138 0.000 1.054 38 S CB 0.082 63.319 63.200 0.061 0.000 0.956 38 S HN -0.126 nan 8.310 nan 0.000 0.490 39 L N 6.125 127.284 121.223 -0.107 0.000 2.079 39 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 39 L C 1.933 178.631 176.870 -0.287 0.000 1.081 39 L CA 1.866 56.404 54.840 -0.503 0.000 0.752 39 L CB -0.837 41.010 42.059 -0.353 0.000 0.896 39 L HN 0.665 nan 8.230 nan 0.000 0.433 40 N N 0.088 118.709 118.700 -0.132 0.000 2.120 40 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 40 N C 1.842 177.309 175.510 -0.071 0.000 1.024 40 N CA 1.557 54.556 53.050 -0.084 0.000 0.852 40 N CB -0.426 38.035 38.487 -0.043 0.000 1.003 40 N HN 0.526 nan 8.380 nan 0.000 0.424 41 A N 0.884 123.673 122.820 -0.052 0.000 1.902 41 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 41 A C 2.360 179.921 177.584 -0.040 0.000 1.181 41 A CA 1.936 53.957 52.037 -0.027 0.000 0.623 41 A CB -0.769 18.233 19.000 0.005 0.000 0.818 41 A HN 0.324 nan 8.150 nan 0.000 0.443 42 A N -0.208 122.559 122.820 -0.088 0.000 1.898 42 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 42 A C 2.103 179.635 177.584 -0.087 0.000 1.181 42 A CA 1.771 53.751 52.037 -0.096 0.000 0.620 42 A CB -0.415 18.425 19.000 -0.267 0.000 0.819 42 A HN 0.536 nan 8.150 nan 0.000 0.442 43 K N -0.429 119.900 120.400 -0.119 0.000 2.097 43 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 43 K C 2.416 178.993 176.600 -0.038 0.000 1.049 43 K CA 1.317 57.559 56.287 -0.074 0.000 0.933 43 K CB -0.205 32.247 32.500 -0.081 0.000 0.717 43 K HN 0.437 nan 8.250 nan 0.000 0.442 44 S N 0.895 116.574 115.700 -0.034 0.000 2.368 44 S HA -0.148 4.322 4.470 -0.001 0.000 0.225 44 S C 1.793 176.390 174.600 -0.004 0.000 1.030 44 S CA 1.176 59.365 58.200 -0.017 0.000 0.999 44 S CB -0.072 63.118 63.200 -0.016 0.000 0.844 44 S HN 0.198 nan 8.310 nan 0.000 0.459 45 E N 0.872 121.072 120.200 0.001 0.000 2.110 45 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 45 E C 2.062 178.687 176.600 0.042 0.000 0.988 45 E CA 0.772 57.186 56.400 0.024 0.000 0.804 45 E CB -0.624 29.094 29.700 0.030 0.000 0.745 45 E HN 0.452 nan 8.360 nan 0.000 0.458 46 L N 1.957 123.199 121.223 0.031 0.000 1.994 46 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 46 L C 1.535 178.409 176.870 0.008 0.000 1.071 46 L CA 1.959 56.816 54.840 0.028 0.000 0.745 46 L CB -0.642 41.428 42.059 0.019 0.000 0.892 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.306 120.095 120.400 0.002 0.000 2.123 47 D HA -0.248 4.391 4.640 -0.001 0.000 0.196 47 D C 2.150 178.450 176.300 -0.000 0.000 0.992 47 D CA 1.547 55.545 54.000 -0.002 0.000 0.833 47 D CB -0.115 40.682 40.800 -0.005 0.000 0.954 47 D HN 0.408 nan 8.370 nan 0.000 0.455 48 K N 0.529 120.932 120.400 0.005 0.000 2.057 48 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 48 K C 1.991 178.595 176.600 0.007 0.000 1.049 48 K CA 1.324 57.615 56.287 0.007 0.000 0.931 48 K CB -0.051 32.456 32.500 0.012 0.000 0.714 48 K HN 0.041 nan 8.250 nan 0.000 0.440 49 A N 0.993 123.819 122.820 0.010 0.000 1.930 49 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 49 A C 1.954 179.519 177.584 -0.033 0.000 1.175 49 A CA 1.196 53.226 52.037 -0.011 0.000 0.627 49 A CB -0.313 18.666 19.000 -0.035 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.660 118.894 120.570 -0.026 0.000 2.703 50 I HA 0.110 4.280 4.170 -0.001 0.000 0.259 50 I C 1.819 177.930 176.117 -0.010 0.000 1.151 50 I CA 1.409 62.696 61.300 -0.022 0.000 1.470 50 I CB -1.387 36.603 38.000 -0.018 0.000 1.112 50 I HN 0.525 nan 8.210 nan 0.000 0.437 51 G N 2.685 111.481 108.800 -0.006 0.000 2.132 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.228 51 G C 0.336 175.234 174.900 -0.002 0.000 1.000 51 G CA 0.389 45.487 45.100 -0.003 0.000 0.693 51 G HN 0.597 nan 8.290 nan 0.000 0.515 52 R N -1.853 118.646 120.500 -0.003 0.000 2.752 52 R HA 0.591 4.930 4.340 -0.001 0.000 0.271 52 R C -0.966 175.333 176.300 -0.003 0.000 1.026 52 R CA -1.078 55.021 56.100 -0.002 0.000 0.901 52 R CB 0.357 30.656 30.300 -0.001 0.000 1.243 52 R HN 0.020 nan 8.270 nan 0.000 0.463 53 N N 1.167 119.865 118.700 -0.003 0.000 2.402 53 N HA 0.004 4.744 4.740 -0.001 0.000 0.259 53 N C 0.310 175.818 175.510 -0.003 0.000 1.167 53 N CA 0.404 53.452 53.050 -0.004 0.000 0.949 53 N CB 1.287 39.772 38.487 -0.004 0.000 1.212 53 N HN 0.724 nan 8.380 nan 0.000 0.493 54 T N 0.325 114.877 114.554 -0.003 0.000 3.044 54 T HA -0.010 4.339 4.350 -0.001 0.000 0.255 54 T C 0.916 175.615 174.700 -0.001 0.000 1.073 54 T CA 0.157 62.257 62.100 -0.001 0.000 1.125 54 T CB -0.113 68.756 68.868 0.002 0.000 0.908 54 T HN 0.523 nan 8.240 nan 0.000 0.480 55 N N 1.164 119.860 118.700 -0.007 0.000 2.714 55 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 55 N C 0.940 176.445 175.510 -0.009 0.000 1.117 55 N CA 1.495 54.539 53.050 -0.010 0.000 0.719 55 N CB -1.608 36.876 38.487 -0.005 0.000 1.081 55 N HN 1.218 nan 8.380 nan 0.000 0.557 56 G N -3.080 105.715 108.800 -0.008 0.000 2.157 56 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 56 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 56 G C -0.157 174.756 174.900 0.023 0.000 0.979 56 G CA 0.310 45.409 45.100 -0.002 0.000 0.650 56 G HN 0.936 nan 8.290 nan 0.000 0.529 57 V N 1.727 121.654 119.914 0.021 0.000 2.709 57 V HA 0.803 4.923 4.120 -0.001 0.000 0.308 57 V C 0.437 176.547 176.094 0.026 0.000 1.062 57 V CA -0.417 61.901 62.300 0.030 0.000 0.901 57 V CB 1.890 33.728 31.823 0.024 0.000 1.003 57 V HN 0.764 nan 8.190 nan 0.000 0.425 58 I N 0.840 121.431 120.570 0.034 0.000 3.108 58 I HA 0.888 5.058 4.170 -0.001 0.000 0.312 58 I C 0.232 176.365 176.117 0.027 0.000 1.095 58 I CA -0.648 60.668 61.300 0.027 0.000 1.000 58 I CB 2.566 40.583 38.000 0.028 0.000 1.229 58 I HN 0.651 nan 8.210 nan 0.000 0.454 59 T N -1.061 113.506 114.554 0.021 0.000 2.881 59 T HA 0.294 4.643 4.350 -0.001 0.000 0.278 59 T C 0.777 175.492 174.700 0.024 0.000 0.982 59 T CA -0.475 61.636 62.100 0.020 0.000 0.989 59 T CB 1.748 70.625 68.868 0.015 0.000 1.058 59 T HN 0.900 nan 8.240 nan 0.000 0.529 60 K N 0.163 120.575 120.400 0.021 0.000 2.063 60 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 60 K C 1.472 178.092 176.600 0.033 0.000 1.048 60 K CA 1.889 58.190 56.287 0.023 0.000 0.928 60 K CB -0.332 32.177 32.500 0.014 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.688 121.104 120.400 0.027 0.000 2.097 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 61 D C 1.720 178.044 176.300 0.039 0.000 0.989 61 D CA 1.317 55.335 54.000 0.030 0.000 0.827 61 D CB -0.076 40.735 40.800 0.019 0.000 0.966 61 D HN 0.377 nan 8.370 nan 0.000 0.456 62 E N 0.459 120.678 120.200 0.031 0.000 2.077 62 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 62 E C 2.107 178.731 176.600 0.040 0.000 0.989 62 E CA 0.966 57.382 56.400 0.026 0.000 0.800 62 E CB -0.067 29.641 29.700 0.014 0.000 0.746 62 E HN 0.198 nan 8.360 nan 0.000 0.452 63 A N 1.508 124.359 122.820 0.053 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.939 179.608 177.584 0.142 0.000 1.181 63 A CA 1.632 53.717 52.037 0.080 0.000 0.627 63 A CB -0.441 18.599 19.000 0.067 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.645 119.640 120.200 0.141 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 64 E C 2.075 178.811 176.600 0.227 0.000 0.985 64 E CA 1.201 57.737 56.400 0.227 0.000 0.814 64 E CB -0.096 29.698 29.700 0.156 0.000 0.752 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 1.085 121.564 120.400 0.132 0.000 2.002 65 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 65 K C 2.137 178.805 176.600 0.113 0.000 1.048 65 K CA 0.998 57.344 56.287 0.097 0.000 0.930 65 K CB -0.067 32.462 32.500 0.049 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.302 121.579 121.223 0.090 0.000 2.042 66 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 66 L C 2.508 179.526 176.870 0.246 0.000 1.076 66 L CA 1.115 55.989 54.840 0.057 0.000 0.749 66 L CB -0.561 41.416 42.059 -0.137 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.532 121.579 119.950 0.162 0.000 2.102 67 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 67 F C 2.500 178.463 175.800 0.273 0.000 1.105 67 F CA 1.762 59.917 58.000 0.258 0.000 1.239 67 F CB -0.623 38.513 39.000 0.228 0.000 0.991 67 F HN 0.112 nan 8.300 nan 0.000 0.474 68 N N 0.609 119.419 118.700 0.183 0.000 2.104 68 N HA -0.218 4.521 4.740 -0.001 0.000 0.190 68 N C 1.842 177.405 175.510 0.089 0.000 1.024 68 N CA 1.856 55.003 53.050 0.161 0.000 0.853 68 N CB -0.396 38.196 38.487 0.175 0.000 1.008 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N -0.263 119.598 119.800 0.102 0.000 2.084 69 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.243 177.289 176.000 0.078 0.000 0.978 69 Q CA 1.373 57.223 55.803 0.078 0.000 0.844 69 Q CB -0.056 28.726 28.738 0.073 0.000 0.898 69 Q HN 0.412 nan 8.270 nan 0.000 0.426 70 D N -0.070 120.412 120.400 0.137 0.000 2.117 70 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 70 D C 2.008 178.388 176.300 0.132 0.000 0.982 70 D CA 0.861 54.948 54.000 0.144 0.000 0.828 70 D CB -0.175 40.791 40.800 0.276 0.000 0.967 70 D HN 0.033 nan 8.370 nan 0.000 0.464 71 V N 1.233 121.179 119.914 0.054 0.000 2.295 71 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 71 V C 2.185 178.226 176.094 -0.089 0.000 1.049 71 V CA 1.789 64.009 62.300 -0.133 0.000 1.024 71 V CB -0.439 30.951 31.823 -0.722 0.000 0.648 71 V HN 0.096 nan 8.190 nan 0.000 0.447 72 D N 0.324 120.693 120.400 -0.051 0.000 2.116 72 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 72 D C 2.168 178.456 176.300 -0.019 0.000 0.998 72 D CA 1.849 55.842 54.000 -0.013 0.000 0.836 72 D CB -0.208 40.605 40.800 0.022 0.000 0.951 72 D HN 0.373 nan 8.370 nan 0.000 0.449 73 A N 0.520 123.334 122.820 -0.009 0.000 1.933 73 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 73 A C 2.375 179.936 177.584 -0.039 0.000 1.175 73 A CA 2.498 54.523 52.037 -0.021 0.000 0.628 73 A CB -0.918 18.073 19.000 -0.015 0.000 0.814 73 A HN 0.316 nan 8.150 nan 0.000 0.444 74 A N -0.473 122.331 122.820 -0.026 0.000 1.877 74 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 74 A C 2.238 179.776 177.584 -0.076 0.000 1.186 74 A CA 1.890 53.910 52.037 -0.027 0.000 0.620 74 A CB -1.011 18.024 19.000 0.058 0.000 0.822 74 A HN 0.437 nan 8.150 nan 0.000 0.443 75 V N -0.072 119.786 119.914 -0.092 0.000 2.295 75 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 75 V C 2.602 178.586 176.094 -0.184 0.000 1.049 75 V CA 2.289 64.485 62.300 -0.175 0.000 1.024 75 V CB -0.920 30.833 31.823 -0.117 0.000 0.648 75 V HN 0.512 nan 8.190 nan 0.000 0.447 76 R N 0.365 120.801 120.500 -0.105 0.000 2.105 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 76 R C 2.499 178.746 176.300 -0.088 0.000 1.135 76 R CA 1.503 57.553 56.100 -0.083 0.000 0.967 76 R CB -0.890 29.382 30.300 -0.047 0.000 0.861 76 R HN 0.604 nan 8.270 nan 0.000 0.442 77 G N 1.065 109.814 108.800 -0.085 0.000 2.440 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 77 G C 1.427 176.270 174.900 -0.094 0.000 1.154 77 G CA 0.738 45.792 45.100 -0.077 0.000 0.767 77 G HN 0.177 nan 8.290 nan 0.000 0.552 78 I N 0.455 120.937 120.570 -0.147 0.000 2.163 78 I HA -0.163 4.007 4.170 -0.001 0.000 0.243 78 I C 2.656 178.676 176.117 -0.162 0.000 1.085 78 I CA 0.880 62.070 61.300 -0.184 0.000 1.347 78 I CB -0.218 37.562 38.000 -0.366 0.000 1.044 78 I HN 0.120 nan 8.210 nan 0.000 0.408 79 L N 0.025 121.135 121.223 -0.188 0.000 2.275 79 L HA -0.136 4.204 4.340 -0.001 0.000 0.215 79 L C 2.422 179.259 176.870 -0.056 0.000 1.119 79 L CA 1.078 55.850 54.840 -0.112 0.000 0.790 79 L CB -0.517 41.480 42.059 -0.103 0.000 0.919 79 L HN 0.220 nan 8.230 nan 0.000 0.443 80 R N -0.588 119.878 120.500 -0.056 0.000 2.276 80 R HA 0.040 4.379 4.340 -0.001 0.000 0.196 80 R C 0.639 176.923 176.300 -0.026 0.000 0.961 80 R CA -0.110 55.969 56.100 -0.034 0.000 1.024 80 R CB -0.023 30.257 30.300 -0.034 0.000 0.940 80 R HN 0.208 nan 8.270 nan 0.000 0.480 81 N N 0.502 119.184 118.700 -0.030 0.000 2.434 81 N HA 0.112 4.851 4.740 -0.001 0.000 0.272 81 N C 0.317 175.824 175.510 -0.006 0.000 1.040 81 N CA 0.028 53.067 53.050 -0.018 0.000 0.956 81 N CB 1.775 40.250 38.487 -0.020 0.000 1.108 81 N HN 0.011 nan 8.380 nan 0.000 0.481 82 A N 4.244 127.063 122.820 -0.001 0.000 1.969 82 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 82 A C 1.769 179.361 177.584 0.012 0.000 1.169 82 A CA 1.306 53.347 52.037 0.006 0.000 0.635 82 A CB -0.029 18.974 19.000 0.004 0.000 0.810 82 A HN 0.755 nan 8.150 nan 0.000 0.445 83 K N -0.810 119.597 120.400 0.012 0.000 2.400 83 K HA 0.287 4.606 4.320 -0.001 0.000 0.194 83 K C 1.293 177.909 176.600 0.027 0.000 1.033 83 K CA 0.310 56.607 56.287 0.017 0.000 1.021 83 K CB 0.071 32.580 32.500 0.015 0.000 0.808 83 K HN 0.461 nan 8.250 nan 0.000 0.505 84 L N -0.288 120.951 121.223 0.026 0.000 2.445 84 L HA 0.102 4.441 4.340 -0.001 0.000 0.207 84 L C 2.252 179.166 176.870 0.073 0.000 1.053 84 L CA 0.215 55.080 54.840 0.042 0.000 0.841 84 L CB -0.234 41.834 42.059 0.016 0.000 1.074 84 L HN -0.012 nan 8.230 nan 0.000 0.479 85 K N 1.145 121.574 120.400 0.049 0.000 2.034 85 K HA -0.196 4.124 4.320 -0.001 0.000 0.214 85 K C -0.581 176.093 176.600 0.123 0.000 1.051 85 K CA 2.009 58.342 56.287 0.076 0.000 0.931 85 K CB -0.753 31.770 32.500 0.039 0.000 0.715 85 K HN 0.150 nan 8.250 nan 0.000 0.446 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.369 178.720 177.300 0.086 0.000 1.150 86 P CA 0.933 64.078 63.100 0.074 0.000 0.832 86 P CB 0.074 31.801 31.700 0.045 0.000 0.787 87 V N -1.273 118.698 119.914 0.095 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.355 178.533 176.094 0.140 0.000 1.045 87 V CA 1.636 63.993 62.300 0.096 0.000 1.024 87 V CB -1.493 30.377 31.823 0.079 0.000 0.651 87 V HN 0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.945 120.300 0.055 0.000 2.128 88 Y HA -0.282 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.382 178.318 175.900 0.061 0.000 1.154 88 Y CA 2.194 60.333 58.100 0.064 0.000 1.149 88 Y CB -0.330 38.158 38.460 0.046 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.787 119.717 120.400 0.174 0.000 2.218 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.204 89 D C 2.396 178.704 176.300 0.013 0.000 0.976 89 D CA 1.514 55.563 54.000 0.082 0.000 0.853 89 D CB -0.445 40.423 40.800 0.114 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.530 115.189 115.700 0.031 0.000 2.481 90 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 90 S C 1.025 175.652 174.600 0.046 0.000 0.996 90 S CA 0.014 58.236 58.200 0.037 0.000 0.942 90 S CB -0.234 62.993 63.200 0.046 0.000 0.768 90 S HN 0.112 nan 8.310 nan 0.000 0.520 91 L N 3.067 124.289 121.223 -0.002 0.000 2.399 91 L HA 0.352 4.691 4.340 -0.001 0.000 0.266 91 L C 0.584 177.409 176.870 -0.074 0.000 1.114 91 L CA -0.911 53.931 54.840 0.004 0.000 0.804 91 L CB 0.460 42.495 42.059 -0.041 0.000 1.146 91 L HN 0.378 nan 8.230 nan 0.000 0.451 92 D N 1.320 121.685 120.400 -0.059 0.000 2.371 92 D HA 0.061 4.700 4.640 -0.001 0.000 0.242 92 D C 0.763 176.970 176.300 -0.156 0.000 1.218 92 D CA -0.127 53.816 54.000 -0.096 0.000 0.945 92 D CB 1.407 42.145 40.800 -0.103 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.906 123.654 122.820 -0.121 0.000 1.933 93 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 93 A C 2.358 179.862 177.584 -0.134 0.000 1.175 93 A CA 1.375 53.353 52.037 -0.098 0.000 0.628 93 A CB -0.804 18.187 19.000 -0.015 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 V N -0.084 119.688 119.914 -0.235 0.000 2.307 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 94 V C 2.584 178.340 176.094 -0.563 0.000 1.045 94 V CA 2.212 64.203 62.300 -0.514 0.000 1.024 94 V CB -0.810 30.573 31.823 -0.734 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.373 119.860 120.500 -0.445 0.000 2.148 95 R HA -0.070 4.270 4.340 -0.001 0.000 0.227 95 R C 2.519 178.649 176.300 -0.284 0.000 1.103 95 R CA 1.016 56.867 56.100 -0.415 0.000 0.983 95 R CB -0.300 29.872 30.300 -0.215 0.000 0.874 95 R HN 0.479 nan 8.270 nan 0.000 0.451 96 R N 0.328 120.685 120.500 -0.240 0.000 2.096 96 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 96 R C 2.314 178.597 176.300 -0.028 0.000 1.127 96 R CA 1.415 57.386 56.100 -0.215 0.000 0.968 96 R CB -0.333 29.712 30.300 -0.425 0.000 0.861 96 R HN 0.198 nan 8.270 nan 0.000 0.440 97 A N 1.209 123.973 122.820 -0.094 0.000 1.902 97 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 97 A C 2.372 179.880 177.584 -0.126 0.000 1.181 97 A CA 1.713 53.732 52.037 -0.029 0.000 0.623 97 A CB -0.645 18.431 19.000 0.127 0.000 0.818 97 A HN 0.405 nan 8.150 nan 0.000 0.443 98 A N -0.153 122.443 122.820 -0.372 0.000 1.933 98 A HA 0.133 4.452 4.320 -0.001 0.000 0.218 98 A C 2.495 179.915 177.584 -0.274 0.000 1.175 98 A CA 2.145 53.836 52.037 -0.576 0.000 0.628 98 A CB -0.986 17.125 19.000 -1.482 0.000 0.814 98 A HN 1.062 nan 8.150 nan 0.000 0.444 99 A N 0.028 122.835 122.820 -0.022 0.000 1.877 99 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 99 A C 2.110 179.779 177.584 0.143 0.000 1.186 99 A CA 1.567 53.770 52.037 0.277 0.000 0.620 99 A CB -0.632 18.609 19.000 0.400 0.000 0.822 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 I N 0.009 120.652 120.570 0.123 0.000 2.226 100 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 100 I C 2.513 178.675 176.117 0.075 0.000 1.100 100 I CA 1.357 62.703 61.300 0.078 0.000 1.374 100 I CB -0.499 37.528 38.000 0.046 0.000 1.057 100 I HN 0.419 nan 8.210 nan 0.000 0.413 101 N N 1.377 120.100 118.700 0.037 0.000 2.036 101 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 101 N C 1.961 177.542 175.510 0.118 0.000 1.037 101 N CA 1.941 55.029 53.050 0.064 0.000 0.855 101 N CB -0.138 38.380 38.487 0.051 0.000 1.033 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N 0.008 119.624 119.600 0.025 0.000 2.086 102 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 102 M C 2.283 178.534 176.300 -0.082 0.000 1.067 102 M CA 1.160 56.373 55.300 -0.146 0.000 1.116 102 M CB -0.294 32.080 32.600 -0.375 0.000 1.348 102 M HN -0.041 nan 8.290 nan 0.000 0.407 103 V N 0.019 119.924 119.914 -0.016 0.000 2.287 103 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 103 V C 2.135 178.263 176.094 0.056 0.000 1.053 103 V CA 1.993 64.294 62.300 0.002 0.000 1.027 103 V CB -0.819 31.006 31.823 0.003 0.000 0.646 103 V HN 0.350 nan 8.190 nan 0.000 0.447 104 F N 0.528 120.465 119.950 -0.021 0.000 2.091 104 F HA -0.299 4.227 4.527 -0.002 0.000 0.299 104 F C 2.637 178.460 175.800 0.038 0.000 1.103 104 F CA 2.530 60.540 58.000 0.016 0.000 1.228 104 F CB -0.185 38.842 39.000 0.045 0.000 0.984 104 F HN 0.142 nan 8.300 nan 0.000 0.477 105 Q N -0.203 119.767 119.800 0.284 0.000 2.096 105 Q HA -0.161 4.179 4.340 -0.001 0.000 0.197 105 Q C 1.944 178.011 176.000 0.110 0.000 0.964 105 Q CA 1.849 57.792 55.803 0.233 0.000 0.838 105 Q CB -0.015 28.890 28.738 0.280 0.000 0.906 105 Q HN 0.646 nan 8.270 nan 0.000 0.444 106 M N -3.007 116.617 119.600 0.041 0.000 2.304 106 M HA 0.401 4.880 4.480 -0.001 0.000 0.281 106 M C 0.762 177.064 176.300 0.003 0.000 1.014 106 M CA 0.482 55.802 55.300 0.034 0.000 1.054 106 M CB 1.186 33.796 32.600 0.018 0.000 1.551 106 M HN 0.089 nan 8.290 nan 0.000 0.548 107 G N 2.026 110.810 108.800 -0.027 0.000 2.796 107 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.226 107 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.226 107 G C -0.168 174.719 174.900 -0.022 0.000 1.381 107 G CA 0.270 45.346 45.100 -0.041 0.000 0.867 107 G HN 0.581 nan 8.290 nan 0.000 0.552 108 E N -0.918 119.268 120.200 -0.024 0.000 2.347 108 E HA -0.028 4.321 4.350 -0.001 0.000 0.196 108 E C 2.651 179.256 176.600 0.008 0.000 1.008 108 E CA 1.225 57.620 56.400 -0.009 0.000 0.852 108 E CB -0.036 29.654 29.700 -0.017 0.000 0.783 108 E HN 0.633 nan 8.360 nan 0.000 0.505 109 T N -0.743 113.813 114.554 0.004 0.000 2.708 109 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 109 T C 1.916 176.643 174.700 0.044 0.000 1.037 109 T CA 1.649 63.758 62.100 0.016 0.000 1.146 109 T CB -0.331 68.541 68.868 0.006 0.000 0.865 109 T HN 0.265 nan 8.240 nan 0.000 0.435 110 G N 0.038 108.872 108.800 0.057 0.000 2.430 110 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.216 110 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.216 110 G C 1.676 176.686 174.900 0.183 0.000 1.146 110 G CA 0.766 45.932 45.100 0.110 0.000 0.793 110 G HN 0.499 nan 8.290 nan 0.000 0.537 111 V N 1.406 121.389 119.914 0.115 0.000 2.667 111 V HA -0.018 4.101 4.120 -0.001 0.000 0.252 111 V C 3.214 179.423 176.094 0.191 0.000 1.065 111 V CA 1.418 63.807 62.300 0.149 0.000 1.083 111 V CB -0.361 31.471 31.823 0.015 0.000 0.692 111 V HN 0.439 nan 8.190 nan 0.000 0.468 112 A N 0.866 123.749 122.820 0.105 0.000 1.958 112 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 112 A C 2.320 179.930 177.584 0.044 0.000 1.178 112 A CA 2.056 54.130 52.037 0.061 0.000 0.642 112 A CB -1.038 17.981 19.000 0.031 0.000 0.816 112 A HN 0.559 nan 8.150 nan 0.000 0.453 113 G N -2.516 106.296 108.800 0.020 0.000 2.598 113 G HA2 0.065 4.024 3.960 -0.001 0.000 0.215 113 G HA3 0.065 4.024 3.960 -0.001 0.000 0.215 113 G C 0.779 175.530 174.900 -0.249 0.000 1.131 113 G CA 0.373 45.392 45.100 -0.136 0.000 0.785 113 G HN 0.454 nan 8.290 nan 0.000 0.539 114 F N 1.278 121.214 119.950 -0.023 0.000 2.663 114 F HA 0.180 4.706 4.527 -0.002 0.000 0.299 114 F C 2.284 178.062 175.800 -0.038 0.000 1.143 114 F CA -0.022 57.958 58.000 -0.034 0.000 1.387 114 F CB 0.036 38.994 39.000 -0.070 0.000 1.019 114 F HN -0.040 nan 8.300 nan 0.000 0.523 115 T N -0.254 114.341 114.554 0.068 0.000 2.653 115 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 115 T C 1.895 176.610 174.700 0.025 0.000 1.035 115 T CA 1.874 63.996 62.100 0.037 0.000 1.154 115 T CB -0.174 68.699 68.868 0.008 0.000 0.862 115 T HN 0.272 nan 8.240 nan 0.000 0.441 116 N N 0.788 119.495 118.700 0.011 0.000 2.188 116 N HA 0.014 4.753 4.740 -0.001 0.000 0.184 116 N C 2.206 177.726 175.510 0.015 0.000 1.018 116 N CA 0.830 53.881 53.050 0.002 0.000 0.858 116 N CB -0.524 37.955 38.487 -0.012 0.000 0.989 116 N HN 0.279 nan 8.380 nan 0.000 0.426 117 S N 1.347 117.082 115.700 0.059 0.000 2.356 117 S HA 0.019 4.489 4.470 -0.001 0.000 0.223 117 S C 2.124 176.715 174.600 -0.016 0.000 1.032 117 S CA 0.661 58.896 58.200 0.058 0.000 1.005 117 S CB -0.287 63.027 63.200 0.191 0.000 0.867 117 S HN 0.236 nan 8.310 nan 0.000 0.449 118 L N 0.996 122.221 121.223 0.003 0.000 2.042 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 118 L C 2.722 179.575 176.870 -0.028 0.000 1.076 118 L CA 1.406 56.232 54.840 -0.023 0.000 0.749 118 L CB -0.472 41.595 42.059 0.013 0.000 0.893 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.297 120.784 120.500 -0.021 0.000 2.073 119 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 119 R C 2.350 178.611 176.300 -0.065 0.000 1.134 119 R CA 1.610 57.689 56.100 -0.035 0.000 0.952 119 R CB -0.147 30.136 30.300 -0.028 0.000 0.850 119 R HN 0.281 nan 8.270 nan 0.000 0.433 120 M N 0.332 119.891 119.600 -0.067 0.000 2.175 120 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 120 M C 2.200 178.404 176.300 -0.160 0.000 1.063 120 M CA 1.411 56.650 55.300 -0.103 0.000 1.119 120 M CB -0.155 32.404 32.600 -0.068 0.000 1.377 120 M HN 0.199 nan 8.290 nan 0.000 0.415 121 L N -0.238 120.921 121.223 -0.107 0.000 2.046 121 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 121 L C 2.651 179.459 176.870 -0.104 0.000 1.077 121 L CA 1.462 56.269 54.840 -0.056 0.000 0.747 121 L CB -0.654 41.384 42.059 -0.034 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.104 119.651 119.800 -0.076 0.000 2.167 122 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 122 Q C 2.088 178.005 176.000 -0.139 0.000 0.970 122 Q CA 1.330 57.094 55.803 -0.064 0.000 0.855 122 Q CB 0.102 28.823 28.738 -0.029 0.000 0.911 122 Q HN 0.520 nan 8.270 nan 0.000 0.438 123 Q N -0.018 119.667 119.800 -0.191 0.000 2.472 123 Q HA -0.031 4.308 4.340 -0.001 0.000 0.208 123 Q C -0.316 175.447 176.000 -0.394 0.000 0.958 123 Q CA 0.462 56.129 55.803 -0.226 0.000 0.932 123 Q CB 0.331 28.959 28.738 -0.183 0.000 1.007 123 Q HN 0.216 nan 8.270 nan 0.000 0.508 124 K N 0.276 120.269 120.400 -0.679 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.767 175.052 176.600 -1.301 0.000 1.098 124 K CA 0.483 55.894 56.287 -1.459 0.000 0.785 124 K CB -1.272 30.690 32.500 -0.896 0.000 1.242 124 K HN 0.257 nan 8.250 nan 0.000 0.491 125 R N 0.266 120.312 120.500 -0.757 0.000 3.235 125 R HA 0.088 4.427 4.340 -0.001 0.000 0.232 125 R C 0.666 176.833 176.300 -0.222 0.000 1.475 125 R CA -0.280 55.577 56.100 -0.406 0.000 1.405 125 R CB -0.163 30.006 30.300 -0.219 0.000 1.266 125 R HN 0.299 nan 8.270 nan 0.000 0.650 126 W N 0.626 121.929 121.300 0.005 0.000 2.358 126 W HA -0.157 4.503 4.660 0.000 0.000 0.303 126 W C 1.254 177.787 176.519 0.023 0.000 1.208 126 W CA 0.365 57.722 57.345 0.020 0.000 1.274 126 W CB 0.062 29.541 29.460 0.031 0.000 1.138 126 W HN 0.384 nan 8.180 nan 0.000 0.515 127 D N 0.185 120.719 120.400 0.223 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 127 D C 1.787 178.138 176.300 0.085 0.000 0.982 127 D CA 1.420 55.501 54.000 0.135 0.000 0.828 127 D CB -0.428 40.429 40.800 0.094 0.000 0.967 127 D HN 0.235 nan 8.370 nan 0.000 0.464 128 E N 0.389 120.619 120.200 0.049 0.000 2.077 128 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 128 E C 2.098 178.716 176.600 0.031 0.000 0.989 128 E CA 0.999 57.411 56.400 0.019 0.000 0.800 128 E CB -0.077 29.613 29.700 -0.015 0.000 0.746 128 E HN 0.205 nan 8.360 nan 0.000 0.452 129 A N 1.529 124.377 122.820 0.046 0.000 1.883 129 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 129 A C 2.409 180.046 177.584 0.088 0.000 1.186 129 A CA 1.873 53.941 52.037 0.053 0.000 0.624 129 A CB -0.806 18.236 19.000 0.071 0.000 0.822 129 A HN 0.308 nan 8.150 nan 0.000 0.444 130 A N -0.652 122.246 122.820 0.130 0.000 1.908 130 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 130 A C 2.255 179.886 177.584 0.078 0.000 1.181 130 A CA 1.889 54.009 52.037 0.138 0.000 0.627 130 A CB -1.015 18.073 19.000 0.148 0.000 0.818 130 A HN 0.417 nan 8.150 nan 0.000 0.445 131 V N 1.094 121.035 119.914 0.045 0.000 2.295 131 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 131 V C 2.513 178.607 176.094 0.000 0.000 1.049 131 V CA 2.203 64.502 62.300 -0.001 0.000 1.024 131 V CB -0.934 30.889 31.823 -0.001 0.000 0.648 131 V HN 0.747 nan 8.190 nan 0.000 0.447 132 N N 0.101 118.822 118.700 0.034 0.000 2.120 132 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 132 N C 1.896 177.481 175.510 0.126 0.000 1.024 132 N CA 1.396 54.477 53.050 0.051 0.000 0.852 132 N CB -0.073 38.441 38.487 0.045 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.794 122.134 121.223 0.195 0.000 2.127 133 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 133 L C 2.463 179.584 176.870 0.419 0.000 1.089 133 L CA 1.203 56.288 54.840 0.409 0.000 0.757 133 L CB -0.325 41.970 42.059 0.394 0.000 0.899 133 L HN 0.180 nan 8.230 nan 0.000 0.434 134 A N -0.582 122.286 122.820 0.080 0.000 2.119 134 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 134 A C 1.326 178.797 177.584 -0.189 0.000 1.152 134 A CA 0.597 52.437 52.037 -0.328 0.000 0.708 134 A CB -0.226 18.284 19.000 -0.817 0.000 0.805 134 A HN 0.250 nan 8.150 nan 0.000 0.460 135 K N 1.868 122.255 120.400 -0.021 0.000 2.480 135 K HA 0.223 4.542 4.320 -0.001 0.000 0.241 135 K C -0.581 176.056 176.600 0.062 0.000 1.261 135 K CA 0.251 56.539 56.287 0.003 0.000 1.193 135 K CB -0.218 32.273 32.500 -0.014 0.000 1.598 135 K HN 0.498 nan 8.250 nan 0.000 0.278 136 S N -1.232 114.560 115.700 0.153 0.000 2.550 136 S HA 0.271 4.741 4.470 -0.001 0.000 0.270 136 S C 0.532 175.285 174.600 0.255 0.000 1.145 136 S CA -1.176 57.147 58.200 0.204 0.000 0.852 136 S CB 1.973 65.445 63.200 0.454 0.000 1.119 136 S HN 0.466 nan 8.310 nan 0.000 0.465 137 R N 0.080 120.703 120.500 0.205 0.000 2.103 137 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 137 R C 1.860 178.338 176.300 0.296 0.000 1.142 137 R CA 2.326 58.548 56.100 0.203 0.000 0.960 137 R CB -0.507 29.888 30.300 0.159 0.000 0.858 137 R HN 0.810 nan 8.270 nan 0.000 0.439 138 W N 0.610 122.048 121.300 0.231 0.000 2.302 138 W HA -0.329 4.332 4.660 0.000 0.000 0.320 138 W C 1.944 178.598 176.519 0.225 0.000 1.241 138 W CA 2.063 59.561 57.345 0.256 0.000 1.264 138 W CB -1.076 28.618 29.460 0.391 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.588 121.854 120.300 -0.058 0.000 2.145 139 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 139 Y C 2.227 178.020 175.900 -0.178 0.000 1.145 139 Y CA 2.784 60.684 58.100 -0.333 0.000 1.148 139 Y CB -1.000 37.383 38.460 -0.130 0.000 0.981 139 Y HN 0.037 nan 8.280 nan 0.000 0.507 140 N N -0.569 118.182 118.700 0.085 0.000 2.166 140 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 140 N C 1.650 177.114 175.510 -0.076 0.000 1.019 140 N CA 1.493 54.552 53.050 0.015 0.000 0.856 140 N CB -0.080 38.467 38.487 0.100 0.000 0.993 140 N HN 0.386 nan 8.380 nan 0.000 0.426 141 Q N -0.613 119.161 119.800 -0.043 0.000 2.163 141 Q HA 0.060 4.399 4.340 -0.001 0.000 0.198 141 Q C 0.461 176.404 176.000 -0.094 0.000 0.954 141 Q CA 1.023 56.804 55.803 -0.036 0.000 0.851 141 Q CB 0.051 28.810 28.738 0.035 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.661 112.786 114.554 -0.179 0.000 3.466 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.297 142 T C -2.291 172.154 174.700 -0.425 0.000 1.640 142 T CA -1.576 60.391 62.100 -0.223 0.000 1.631 142 T CB 1.304 70.108 68.868 -0.106 0.000 0.928 142 T HN -0.103 nan 8.240 nan 0.000 0.688 143 P HA -0.057 nan 4.420 nan 0.000 0.217 143 P C 1.137 178.135 177.300 -0.502 0.000 1.151 143 P CA 1.006 63.653 63.100 -0.755 0.000 0.828 143 P CB 0.233 31.530 31.700 -0.672 0.000 0.788 144 N N -0.161 118.359 118.700 -0.301 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 1.998 177.405 175.510 -0.172 0.000 1.023 144 N CA 0.921 53.850 53.050 -0.200 0.000 0.852 144 N CB -0.838 37.566 38.487 -0.139 0.000 0.998 144 N HN 0.136 nan 8.380 nan 0.000 0.424 145 R N 0.681 121.091 120.500 -0.150 0.000 2.066 145 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 145 R C 1.935 178.192 176.300 -0.071 0.000 1.131 145 R CA 1.324 57.391 56.100 -0.055 0.000 0.955 145 R CB -0.247 30.075 30.300 0.037 0.000 0.851 145 R HN 0.186 nan 8.270 nan 0.000 0.432 146 A N 1.383 123.995 122.820 -0.347 0.000 1.908 146 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 146 A C 2.024 179.516 177.584 -0.154 0.000 1.181 146 A CA 1.677 53.336 52.037 -0.630 0.000 0.627 146 A CB -0.382 17.823 19.000 -1.326 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.445 147 K N -0.722 119.608 120.400 -0.117 0.000 2.063 147 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 147 K C 2.355 178.969 176.600 0.024 0.000 1.048 147 K CA 1.559 57.861 56.287 0.026 0.000 0.928 147 K CB -0.197 32.293 32.500 -0.017 0.000 0.713 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.308 120.784 120.500 -0.040 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 148 R C 2.331 178.704 176.300 0.123 0.000 1.134 148 R CA 1.316 57.360 56.100 -0.094 0.000 0.952 148 R CB -0.435 29.647 30.300 -0.364 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.386 121.446 119.914 0.244 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.271 178.547 176.094 0.303 0.000 1.047 149 V CA 1.636 64.125 62.300 0.316 0.000 1.035 149 V CB -0.365 31.771 31.823 0.522 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.047 120.751 120.570 0.381 0.000 2.226 150 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 150 I C 2.554 178.815 176.117 0.240 0.000 1.100 150 I CA 1.826 63.360 61.300 0.390 0.000 1.374 150 I CB -0.638 37.553 38.000 0.319 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N 0.099 114.736 114.554 0.139 0.000 2.759 151 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 151 T C 1.879 176.582 174.700 0.004 0.000 1.042 151 T CA 2.053 64.192 62.100 0.065 0.000 1.140 151 T CB -0.344 68.543 68.868 0.032 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 T N 1.547 116.088 114.554 -0.021 0.000 2.746 152 T HA -0.034 4.316 4.350 -0.001 0.000 0.267 152 T C 1.557 176.077 174.700 -0.299 0.000 1.039 152 T CA 0.977 62.950 62.100 -0.211 0.000 1.142 152 T CB -0.463 68.246 68.868 -0.265 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.263 121.140 119.950 -0.122 0.000 2.186 153 F HA 0.110 4.636 4.527 -0.001 0.000 0.299 153 F C 2.555 178.216 175.800 -0.232 0.000 1.090 153 F CA 0.536 58.439 58.000 -0.161 0.000 1.307 153 F CB -0.379 38.636 39.000 0.023 0.000 1.019 153 F HN -0.014 nan 8.300 nan 0.000 0.489 154 R N -0.091 120.462 120.500 0.089 0.000 2.073 154 R HA -0.125 4.214 4.340 -0.001 0.000 0.229 154 R C 2.052 178.265 176.300 -0.145 0.000 1.120 154 R CA 2.008 58.145 56.100 0.061 0.000 0.967 154 R CB -0.309 30.054 30.300 0.105 0.000 0.862 154 R HN 0.401 nan 8.270 nan 0.000 0.436 155 T N -4.603 109.830 114.554 -0.202 0.000 3.023 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.249 155 T C 1.266 175.762 174.700 -0.340 0.000 1.050 155 T CA 0.499 62.468 62.100 -0.218 0.000 1.088 155 T CB 0.606 69.400 68.868 -0.123 0.000 0.946 155 T HN 0.356 nan 8.240 nan 0.000 0.480 156 G N 2.067 110.600 108.800 -0.445 0.000 2.198 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 156 G C 0.216 174.868 174.900 -0.413 0.000 1.025 156 G CA 0.819 45.629 45.100 -0.483 0.000 0.769 156 G HN 1.251 nan 8.290 nan 0.000 0.507 157 T N -4.590 109.746 114.554 -0.364 0.000 2.926 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.289 157 T C 0.447 174.951 174.700 -0.328 0.000 1.054 157 T CA -0.600 61.329 62.100 -0.286 0.000 1.015 157 T CB 1.423 70.230 68.868 -0.101 0.000 1.167 157 T HN 0.287 nan 8.240 nan 0.000 0.526 158 W N 0.248 121.547 121.300 -0.003 0.000 3.325 158 W HA 0.249 4.909 4.660 -0.001 0.000 0.370 158 W C 0.846 177.423 176.519 0.095 0.000 1.169 158 W CA -0.587 56.792 57.345 0.057 0.000 1.874 158 W CB 0.055 29.531 29.460 0.027 0.000 1.076 158 W HN 0.747 nan 8.180 nan 0.000 0.684 159 D N 0.858 121.379 120.400 0.201 0.000 2.158 159 D HA -0.219 4.420 4.640 -0.001 0.000 0.197 159 D C 2.225 178.588 176.300 0.105 0.000 0.995 159 D CA 1.726 55.802 54.000 0.127 0.000 0.846 159 D CB -0.455 40.378 40.800 0.055 0.000 0.941 159 D HN 0.179 nan 8.370 nan 0.000 0.456 160 A N -0.851 122.028 122.820 0.098 0.000 2.168 160 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 160 A C 1.065 178.510 177.584 -0.232 0.000 1.152 160 A CA 0.700 52.693 52.037 -0.075 0.000 0.716 160 A CB -0.437 18.477 19.000 -0.144 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.465 161 Y N -0.844 119.530 120.300 0.124 0.000 2.481 161 Y HA 0.284 4.833 4.550 -0.001 0.000 0.247 161 Y C 0.463 176.392 175.900 0.048 0.000 1.151 161 Y CA -0.241 57.916 58.100 0.095 0.000 1.238 161 Y CB 0.200 38.744 38.460 0.140 0.000 1.179 161 Y HN 0.183 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.154 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.530 32.500 0.050 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543