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 3hou_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 0.000 175.821 176.300 -0.798 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.364 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 F N 3.069 122.839 119.950 -0.300 0.000 2.413 2 F HA -0.065 4.462 4.527 0.000 0.000 0.416 2 F C 0.020 175.624 175.800 -0.326 0.000 0.949 2 F CA 1.298 59.224 58.000 -0.123 0.000 1.162 2 F CB -0.139 38.866 39.000 0.008 0.000 0.897 2 F HN 0.086 nan 8.300 nan 0.000 0.540 3 F N 3.361 123.485 119.950 0.290 0.000 2.572 3 F HA 0.673 5.200 4.527 0.000 0.000 0.342 3 F C 0.048 175.939 175.800 0.151 0.000 1.064 3 F CA -1.102 57.013 58.000 0.191 0.000 1.008 3 F CB 1.067 40.156 39.000 0.149 0.000 1.303 3 F HN 0.011 nan 8.300 nan 0.000 0.492 4 I N 1.833 122.596 120.570 0.322 0.000 2.493 4 I HA 0.265 4.435 4.170 0.000 0.000 0.279 4 I C -0.900 175.289 176.117 0.119 0.000 1.045 4 I CA -0.604 60.793 61.300 0.161 0.000 1.106 4 I CB 1.578 39.640 38.000 0.103 0.000 1.216 4 I HN 0.396 nan 8.210 nan 0.000 0.459 5 K N 4.209 124.645 120.400 0.060 0.000 2.156 5 K HA 0.375 4.695 4.320 0.000 0.000 0.254 5 K C -0.777 175.770 176.600 -0.088 0.000 0.950 5 K CA -0.470 55.820 56.287 0.005 0.000 0.849 5 K CB 1.184 33.695 32.500 0.018 0.000 1.100 5 K HN 0.247 nan 8.250 nan 0.000 0.434 6 D N 4.096 124.459 120.400 -0.062 0.000 2.380 6 D HA 0.225 4.865 4.640 0.000 0.000 0.230 6 D C -0.291 175.952 176.300 -0.095 0.000 1.154 6 D CA 0.020 53.973 54.000 -0.079 0.000 0.859 6 D CB 0.372 41.160 40.800 -0.020 0.000 1.045 6 D HN 0.364 nan 8.370 nan 0.000 0.495 7 L N 0.825 121.947 121.223 -0.169 0.000 2.299 7 L HA 0.616 4.956 4.340 0.000 0.000 0.268 7 L C 0.595 177.629 176.870 0.274 0.000 1.012 7 L CA -0.791 54.015 54.840 -0.057 0.000 0.816 7 L CB 1.487 43.430 42.059 -0.193 0.000 1.355 7 L HN 0.280 nan 8.230 nan 0.000 0.457 8 S N 0.205 116.047 115.700 0.237 0.000 2.570 8 S HA 0.829 5.299 4.470 0.000 0.000 0.270 8 S C -1.405 173.136 174.600 -0.097 0.000 1.149 8 S CA -0.743 57.495 58.200 0.063 0.000 0.837 8 S CB 2.283 65.500 63.200 0.028 0.000 1.124 8 S HN 0.521 nan 8.310 nan 0.000 0.465 9 L N 0.953 122.048 121.223 -0.212 0.000 2.518 9 L HA 0.676 5.016 4.340 0.000 0.000 0.257 9 L C -1.942 174.848 176.870 -0.134 0.000 0.980 9 L CA -0.408 54.313 54.840 -0.198 0.000 0.837 9 L CB 2.235 44.089 42.059 -0.341 0.000 1.410 9 L HN 0.856 nan 8.230 nan 0.000 0.410 10 N N 3.946 122.598 118.700 -0.079 0.000 2.421 10 N HA 0.626 5.366 4.740 0.000 0.000 0.285 10 N C -1.252 174.240 175.510 -0.030 0.000 1.027 10 N CA -0.111 52.917 53.050 -0.036 0.000 0.918 10 N CB 1.861 40.339 38.487 -0.015 0.000 1.152 10 N HN 0.550 nan 8.380 nan 0.000 0.485 11 I N 0.877 121.455 120.570 0.013 0.000 2.545 11 I HA 0.216 4.386 4.170 0.000 0.000 0.292 11 I C -0.025 176.163 176.117 0.118 0.000 1.040 11 I CA -0.574 60.740 61.300 0.023 0.000 1.068 11 I CB 2.231 40.205 38.000 -0.044 0.000 1.251 11 I HN 0.147 nan 8.210 nan 0.000 0.424 12 T N 6.919 121.530 114.554 0.096 0.000 2.801 12 T HA 0.408 4.758 4.350 0.000 0.000 0.306 12 T C -0.241 174.587 174.700 0.212 0.000 1.020 12 T CA -0.266 61.919 62.100 0.142 0.000 0.948 12 T CB 0.317 69.246 68.868 0.102 0.000 0.962 12 T HN 0.290 nan 8.240 nan 0.000 0.465 13 L N 4.314 125.732 121.223 0.324 0.000 2.265 13 L HA 0.371 4.711 4.340 0.000 0.000 0.288 13 L C 0.659 177.885 176.870 0.593 0.000 1.058 13 L CA -0.782 54.322 54.840 0.439 0.000 0.809 13 L CB 0.551 42.898 42.059 0.480 0.000 1.179 13 L HN 0.706 nan 8.230 nan 0.000 0.429 14 H N 6.495 125.892 119.070 0.545 0.000 2.913 14 H HA 0.046 4.602 4.556 0.000 0.000 0.365 14 H C -1.952 173.657 175.328 0.467 0.000 1.155 14 H CA -0.649 55.657 56.048 0.430 0.000 1.417 14 H CB 0.921 30.923 29.762 0.400 0.000 1.386 14 H HN 0.357 nan 8.280 nan 0.000 0.614 15 P HA -0.121 nan 4.420 nan 0.000 0.225 15 P C 1.368 178.492 177.300 -0.293 0.000 1.156 15 P CA 1.667 64.245 63.100 -0.870 0.000 0.787 15 P CB 0.076 31.186 31.700 -0.984 0.000 0.802 16 S N -0.480 115.121 115.700 -0.165 0.000 2.359 16 S HA -0.203 4.267 4.470 0.000 0.000 0.224 16 S C 1.527 176.092 174.600 -0.059 0.000 1.035 16 S CA 1.315 59.468 58.200 -0.078 0.000 1.018 16 S CB -1.943 61.187 63.200 -0.118 0.000 0.876 16 S HN 0.035 nan 8.310 nan 0.000 0.448 17 F N 1.010 121.131 119.950 0.285 0.000 2.773 17 F HA 0.294 4.821 4.527 0.000 0.000 0.299 17 F C 0.501 176.472 175.800 0.285 0.000 1.204 17 F CA -0.371 57.758 58.000 0.214 0.000 1.454 17 F CB -0.865 38.256 39.000 0.202 0.000 1.117 17 F HN 0.112 nan 8.300 nan 0.000 0.590 18 F N 0.796 120.839 119.950 0.154 0.000 2.798 18 F HA 0.241 4.768 4.527 0.000 0.000 0.324 18 F C 1.428 177.278 175.800 0.084 0.000 1.210 18 F CA -0.939 57.137 58.000 0.127 0.000 1.379 18 F CB -1.217 37.829 39.000 0.076 0.000 1.368 18 F HN -0.078 nan 8.300 nan 0.000 0.565 19 G N 1.043 109.966 108.800 0.205 0.000 2.582 19 G HA2 0.247 4.207 3.960 0.000 0.000 0.232 19 G HA3 0.247 4.207 3.960 0.000 0.000 0.232 19 G C -1.134 173.817 174.900 0.084 0.000 1.458 19 G CA -0.287 44.887 45.100 0.123 0.000 1.062 19 G HN 0.167 nan 8.290 nan 0.000 0.566 20 P HA 0.168 nan 4.420 nan 0.000 0.221 20 P C 0.754 178.077 177.300 0.038 0.000 1.152 20 P CA 0.153 63.279 63.100 0.044 0.000 0.851 20 P CB 0.635 32.358 31.700 0.038 0.000 0.833 21 R N 0.662 121.192 120.500 0.051 0.000 3.956 21 R HA 0.312 4.652 4.340 0.000 0.000 0.237 21 R C 1.012 177.357 176.300 0.074 0.000 1.552 21 R CA -0.290 55.843 56.100 0.055 0.000 1.529 21 R CB -1.007 29.330 30.300 0.061 0.000 1.376 21 R HN 0.297 nan 8.270 nan 0.000 0.733 22 M N 0.391 120.013 119.600 0.037 0.000 2.553 22 M HA -0.044 4.436 4.480 0.000 0.000 0.255 22 M C 1.720 177.981 176.300 -0.065 0.000 1.181 22 M CA 1.217 56.526 55.300 0.015 0.000 1.210 22 M CB 0.044 32.611 32.600 -0.056 0.000 1.280 22 M HN 0.167 nan 8.290 nan 0.000 0.495 23 K N 0.511 120.844 120.400 -0.112 0.000 2.107 23 K HA -0.314 4.006 4.320 0.000 0.000 0.211 23 K C 1.932 178.468 176.600 -0.107 0.000 1.049 23 K CA 2.478 58.669 56.287 -0.160 0.000 0.927 23 K CB -0.254 32.182 32.500 -0.108 0.000 0.714 23 K HN 0.469 nan 8.250 nan 0.000 0.452 24 Q N -0.954 118.840 119.800 -0.011 0.000 2.050 24 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 24 Q C 1.924 177.958 176.000 0.058 0.000 0.980 24 Q CA 1.801 57.636 55.803 0.052 0.000 0.840 24 Q CB -0.377 28.417 28.738 0.094 0.000 0.898 24 Q HN 0.516 nan 8.270 nan 0.000 0.424 25 Y N 0.288 120.540 120.300 -0.080 0.000 2.293 25 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 25 Y C 1.496 177.280 175.900 -0.193 0.000 1.137 25 Y CA 1.159 59.184 58.100 -0.125 0.000 1.202 25 Y CB -0.022 38.353 38.460 -0.142 0.000 0.990 25 Y HN 0.145 nan 8.280 nan 0.000 0.537 26 L N -0.265 120.768 121.223 -0.317 0.000 1.973 26 L HA -0.230 4.110 4.340 0.000 0.000 0.208 26 L C 2.450 179.095 176.870 -0.375 0.000 1.073 26 L CA 1.618 56.195 54.840 -0.439 0.000 0.746 26 L CB -0.606 41.168 42.059 -0.475 0.000 0.891 26 L HN 0.006 nan 8.230 nan 0.000 0.433 27 K N -0.614 119.602 120.400 -0.306 0.000 2.189 27 K HA -0.217 4.103 4.320 0.000 0.000 0.207 27 K C 1.988 178.452 176.600 -0.227 0.000 1.046 27 K CA 2.001 58.093 56.287 -0.326 0.000 0.928 27 K CB -0.273 31.981 32.500 -0.411 0.000 0.720 27 K HN 0.367 nan 8.250 nan 0.000 0.458 28 T N 0.712 115.162 114.554 -0.173 0.000 2.668 28 T HA -0.122 4.228 4.350 0.000 0.000 0.262 28 T C 1.746 176.313 174.700 -0.222 0.000 1.045 28 T CA 1.294 63.324 62.100 -0.118 0.000 1.152 28 T CB -0.131 68.688 68.868 -0.082 0.000 0.864 28 T HN 0.081 nan 8.240 nan 0.000 0.419 29 K N 0.998 121.142 120.400 -0.427 0.000 2.059 29 K HA -0.113 4.207 4.320 0.000 0.000 0.212 29 K C 2.017 178.457 176.600 -0.266 0.000 1.050 29 K CA 1.021 57.058 56.287 -0.416 0.000 0.927 29 K CB -0.943 31.205 32.500 -0.586 0.000 0.714 29 K HN 0.166 nan 8.250 nan 0.000 0.447 30 L N 0.745 121.803 121.223 -0.275 0.000 1.963 30 L HA -0.213 4.127 4.340 0.000 0.000 0.220 30 L C 1.903 178.681 176.870 -0.155 0.000 1.076 30 L CA 1.895 56.584 54.840 -0.253 0.000 0.772 30 L CB -0.751 41.128 42.059 -0.300 0.000 0.892 30 L HN 0.275 nan 8.230 nan 0.000 0.435 31 L N -0.786 120.378 121.223 -0.099 0.000 2.081 31 L HA -0.260 4.080 4.340 0.000 0.000 0.212 31 L C 2.546 179.407 176.870 -0.014 0.000 1.080 31 L CA 1.802 56.635 54.840 -0.013 0.000 0.754 31 L CB -0.858 41.224 42.059 0.039 0.000 0.893 31 L HN 0.468 nan 8.230 nan 0.000 0.433 32 E N 0.027 120.197 120.200 -0.050 0.000 2.047 32 E HA -0.228 4.122 4.350 0.000 0.000 0.191 32 E C 2.047 178.627 176.600 -0.033 0.000 0.987 32 E CA 1.116 57.494 56.400 -0.037 0.000 0.799 32 E CB -0.001 29.662 29.700 -0.061 0.000 0.752 32 E HN 0.479 nan 8.360 nan 0.000 0.449 33 E N -0.125 120.038 120.200 -0.062 0.000 2.299 33 E HA -0.071 4.279 4.350 0.000 0.000 0.193 33 E C 1.660 178.245 176.600 -0.025 0.000 0.998 33 E CA 0.278 56.647 56.400 -0.051 0.000 0.851 33 E CB 0.570 30.221 29.700 -0.083 0.000 0.795 33 E HN 0.040 nan 8.360 nan 0.000 0.492 34 V N 0.585 120.494 119.914 -0.009 0.000 2.602 34 V HA -0.022 4.098 4.120 0.000 0.000 0.235 34 V C 0.466 176.609 176.094 0.082 0.000 1.087 34 V CA 0.309 62.642 62.300 0.054 0.000 1.117 34 V CB 0.041 31.941 31.823 0.127 0.000 0.820 34 V HN 0.088 nan 8.190 nan 0.000 0.490 35 E N 0.749 121.000 120.200 0.086 0.000 2.480 35 E HA 0.278 4.628 4.350 0.000 0.000 0.258 35 E C 1.098 177.744 176.600 0.076 0.000 0.984 35 E CA 0.938 57.391 56.400 0.089 0.000 0.930 35 E CB 0.229 29.978 29.700 0.082 0.000 0.936 35 E HN 0.607 nan 8.360 nan 0.000 0.466 36 G N 2.812 111.670 108.800 0.096 0.000 2.213 36 G HA2 -0.321 3.639 3.960 0.000 0.000 0.236 36 G HA3 -0.321 3.639 3.960 0.000 0.000 0.236 36 G C 0.444 175.382 174.900 0.065 0.000 0.991 36 G CA 0.188 45.343 45.100 0.092 0.000 0.629 36 G HN 0.683 nan 8.290 nan 0.000 0.517 37 S N -0.996 114.734 115.700 0.050 0.000 2.600 37 S HA 0.629 5.099 4.470 0.000 0.000 0.265 37 S C 0.218 174.795 174.600 -0.040 0.000 1.325 37 S CA 0.146 58.352 58.200 0.011 0.000 1.002 37 S CB 2.057 65.275 63.200 0.030 0.000 0.921 37 S HN 1.491 nan 8.310 nan 0.000 0.554 38 C N 1.644 120.884 119.300 -0.101 0.000 2.880 38 C HA 0.884 5.344 4.460 0.000 0.000 0.320 38 C C -0.564 174.361 174.990 -0.108 0.000 1.176 38 C CA 0.307 59.198 59.018 -0.211 0.000 1.390 38 C CB 0.935 28.357 27.740 -0.530 0.000 1.846 38 C HN 1.301 nan 8.230 nan 0.000 0.478 39 T N 0.699 115.210 114.554 -0.072 0.000 2.894 39 T HA 0.529 4.879 4.350 0.000 0.000 0.309 39 T C 0.692 175.339 174.700 -0.088 0.000 1.208 39 T CA 0.174 62.252 62.100 -0.037 0.000 1.016 39 T CB 1.301 70.215 68.868 0.076 0.000 1.192 39 T HN 1.039 nan 8.240 nan 0.000 0.491 40 G N 0.120 108.853 108.800 -0.112 0.000 2.511 40 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 40 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 40 G C 1.171 175.947 174.900 -0.208 0.000 1.133 40 G CA 0.551 45.568 45.100 -0.138 0.000 0.792 40 G HN 0.829 nan 8.290 nan 0.000 0.539 41 K N -0.352 119.879 120.400 -0.281 0.000 1.985 41 K HA -0.013 4.307 4.320 0.000 0.000 0.210 41 K C 1.423 177.577 176.600 -0.743 0.000 1.047 41 K CA 1.349 57.288 56.287 -0.580 0.000 0.932 41 K CB -0.185 31.826 32.500 -0.814 0.000 0.716 41 K HN 0.377 nan 8.250 nan 0.000 0.439 42 F N -0.390 119.522 119.950 -0.064 0.000 2.682 42 F HA 0.313 4.840 4.527 0.000 0.000 0.308 42 F C 1.055 176.823 175.800 -0.054 0.000 1.093 42 F CA 0.039 58.001 58.000 -0.063 0.000 1.244 42 F CB 0.947 39.931 39.000 -0.026 0.000 1.052 42 F HN 0.318 nan 8.300 nan 0.000 0.573 43 G N 0.255 109.083 108.800 0.045 0.000 2.553 43 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 43 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 43 G C -0.922 174.063 174.900 0.142 0.000 1.277 43 G CA -0.820 44.306 45.100 0.044 0.000 0.910 43 G HN 0.059 nan 8.290 nan 0.000 0.576 44 Y N 0.284 120.628 120.300 0.073 0.000 2.402 44 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 44 Y C 1.325 177.312 175.900 0.146 0.000 1.076 44 Y CA -0.261 57.917 58.100 0.130 0.000 1.299 44 Y CB 0.817 39.395 38.460 0.197 0.000 1.197 44 Y HN 0.405 nan 8.280 nan 0.000 0.517 45 I N 6.128 126.842 120.570 0.240 0.000 2.291 45 I HA 0.065 4.235 4.170 0.000 0.000 0.290 45 I C 0.423 176.652 176.117 0.186 0.000 1.050 45 I CA 0.157 61.562 61.300 0.175 0.000 1.245 45 I CB 0.846 38.914 38.000 0.113 0.000 1.405 45 I HN 0.755 nan 8.210 nan 0.000 0.478 46 L N 5.920 127.259 121.223 0.193 0.000 2.189 46 L HA 0.154 4.494 4.340 0.000 0.000 0.199 46 L C 0.769 177.711 176.870 0.119 0.000 1.074 46 L CA 0.659 55.601 54.840 0.170 0.000 0.783 46 L CB 0.120 42.295 42.059 0.194 0.000 0.955 46 L HN 0.576 nan 8.230 nan 0.000 0.460 47 C N 0.534 119.895 119.300 0.101 0.000 2.551 47 C HA 0.589 5.049 4.460 0.000 0.000 0.332 47 C C -0.184 174.837 174.990 0.052 0.000 1.139 47 C CA -0.978 58.085 59.018 0.076 0.000 1.328 47 C CB 0.746 28.525 27.740 0.064 0.000 1.903 47 C HN 0.035 nan 8.230 nan 0.000 0.459 48 V N 7.492 127.449 119.914 0.071 0.000 2.508 48 V HA 0.242 4.362 4.120 0.000 0.000 0.281 48 V C 0.616 176.746 176.094 0.060 0.000 1.041 48 V CA 0.231 62.569 62.300 0.063 0.000 1.016 48 V CB 0.598 32.514 31.823 0.154 0.000 0.984 48 V HN 0.798 nan 8.190 nan 0.000 0.478 49 L N 2.731 123.967 121.223 0.020 0.000 2.472 49 L HA 0.508 4.848 4.340 0.000 0.000 0.256 49 L C 0.974 177.877 176.870 0.056 0.000 1.111 49 L CA -0.748 54.114 54.840 0.036 0.000 0.800 49 L CB 0.131 42.196 42.059 0.009 0.000 1.286 49 L HN 0.640 nan 8.230 nan 0.000 0.479 50 D N -0.395 120.043 120.400 0.062 0.000 2.706 50 D HA -0.313 4.327 4.640 0.000 0.000 0.230 50 D C 0.862 177.228 176.300 0.109 0.000 1.184 50 D CA 0.792 54.835 54.000 0.072 0.000 0.628 50 D CB -0.699 40.124 40.800 0.039 0.000 1.019 50 D HN 0.607 nan 8.370 nan 0.000 0.415 51 Y N 0.465 120.772 120.300 0.012 0.000 2.096 51 Y HA -0.374 4.176 4.550 0.000 0.000 0.276 51 Y C 1.908 177.810 175.900 0.003 0.000 1.209 51 Y CA 2.519 60.626 58.100 0.010 0.000 1.137 51 Y CB 0.005 38.468 38.460 0.005 0.000 0.956 51 Y HN 0.191 nan 8.280 nan 0.000 0.506 52 D N -0.059 120.524 120.400 0.306 0.000 2.123 52 D HA -0.205 4.435 4.640 0.000 0.000 0.196 52 D C 0.582 176.919 176.300 0.063 0.000 0.992 52 D CA 1.751 55.872 54.000 0.201 0.000 0.833 52 D CB -0.537 40.343 40.800 0.133 0.000 0.954 52 D HN 0.601 nan 8.370 nan 0.000 0.455 53 N N 0.605 119.325 118.700 0.033 0.000 2.575 53 N HA 0.161 4.901 4.740 0.000 0.000 0.275 53 N C -0.211 175.284 175.510 -0.025 0.000 1.202 53 N CA -0.199 52.853 53.050 0.003 0.000 0.945 53 N CB 0.738 39.233 38.487 0.013 0.000 1.247 53 N HN 0.136 nan 8.380 nan 0.000 0.510 54 I N 0.802 121.327 120.570 -0.076 0.000 2.517 54 I HA -0.021 4.149 4.170 0.000 0.000 0.285 54 I C 0.605 176.672 176.117 -0.083 0.000 1.106 54 I CA -0.151 61.093 61.300 -0.093 0.000 1.402 54 I CB 0.278 38.160 38.000 -0.196 0.000 1.399 54 I HN 0.061 nan 8.210 nan 0.000 0.535 55 D N 7.025 127.397 120.400 -0.046 0.000 2.358 55 D HA 0.042 4.682 4.640 0.000 0.000 0.258 55 D C 0.558 176.824 176.300 -0.057 0.000 1.223 55 D CA 0.342 54.320 54.000 -0.037 0.000 0.886 55 D CB 1.119 41.914 40.800 -0.010 0.000 1.120 55 D HN 0.548 nan 8.370 nan 0.000 0.482 56 I N 2.540 123.072 120.570 -0.064 0.000 3.081 56 I HA -0.045 4.125 4.170 0.000 0.000 0.274 56 I C 0.521 176.658 176.117 0.033 0.000 1.178 56 I CA 0.245 61.499 61.300 -0.077 0.000 1.460 56 I CB 0.004 37.906 38.000 -0.164 0.000 1.137 56 I HN 0.555 nan 8.210 nan 0.000 0.443 57 Q N 0.844 120.666 119.800 0.037 0.000 0.317 57 Q HA -0.210 4.130 4.340 0.000 0.000 0.301 57 Q C -0.334 175.749 176.000 0.138 0.000 1.090 57 Q CA 0.767 56.611 55.803 0.068 0.000 0.217 57 Q CB -0.580 28.193 28.738 0.058 0.000 5.644 57 Q HN 0.421 nan 8.270 nan 0.000 0.298 58 R N 0.283 120.840 120.500 0.095 0.000 2.234 58 R HA 0.412 4.752 4.340 0.000 0.000 0.324 58 R C 0.234 176.533 176.300 -0.002 0.000 1.054 58 R CA 0.363 56.514 56.100 0.084 0.000 0.912 58 R CB 0.949 31.264 30.300 0.026 0.000 1.030 58 R HN 0.524 nan 8.270 nan 0.000 0.455 59 G N 2.491 111.184 108.800 -0.179 0.000 2.415 59 G HA2 0.230 4.190 3.960 0.000 0.000 0.269 59 G HA3 0.230 4.190 3.960 0.000 0.000 0.269 59 G C -0.334 174.270 174.900 -0.494 0.000 1.209 59 G CA -0.665 43.935 45.100 -0.833 0.000 0.835 59 G HN 0.619 nan 8.290 nan 0.000 0.534 60 R N 1.286 121.577 120.500 -0.349 0.000 2.536 60 R HA 0.577 4.917 4.340 0.000 0.000 0.279 60 R C -0.535 175.665 176.300 -0.167 0.000 1.001 60 R CA -0.875 55.112 56.100 -0.187 0.000 1.027 60 R CB 1.289 31.523 30.300 -0.111 0.000 1.096 60 R HN 0.319 nan 8.270 nan 0.000 0.502 61 I N 3.891 124.414 120.570 -0.078 0.000 2.312 61 I HA 0.089 4.259 4.170 0.000 0.000 0.291 61 I C 0.364 176.466 176.117 -0.025 0.000 1.031 61 I CA -0.847 60.438 61.300 -0.025 0.000 1.293 61 I CB 1.171 39.180 38.000 0.014 0.000 1.403 61 I HN 0.486 nan 8.210 nan 0.000 0.484 62 L N 9.622 130.836 121.223 -0.016 0.000 2.529 62 L HA 0.021 4.361 4.340 0.000 0.000 0.287 62 L C -1.391 175.471 176.870 -0.013 0.000 1.241 62 L CA -0.150 54.683 54.840 -0.011 0.000 0.857 62 L CB 0.077 42.139 42.059 0.004 0.000 1.113 62 L HN 0.471 nan 8.230 nan 0.000 0.504 63 P HA 0.160 nan 4.420 nan 0.000 0.266 63 P C 0.453 177.745 177.300 -0.013 0.000 1.561 63 P CA 0.049 63.140 63.100 -0.014 0.000 1.089 63 P CB 0.782 32.474 31.700 -0.013 0.000 1.534 64 T N -0.991 113.557 114.554 -0.010 0.000 3.176 64 T HA 0.062 4.412 4.350 0.000 0.000 0.259 64 T C 0.363 175.056 174.700 -0.012 0.000 0.978 64 T CA 0.463 62.558 62.100 -0.009 0.000 1.050 64 T CB 0.076 68.942 68.868 -0.002 0.000 1.136 64 T HN 0.318 nan 8.240 nan 0.000 0.465 65 D N -0.239 120.157 120.400 -0.007 0.000 2.437 65 D HA 0.501 5.141 4.640 0.000 0.000 0.259 65 D C 1.068 177.344 176.300 -0.040 0.000 1.118 65 D CA -0.569 53.425 54.000 -0.011 0.000 1.017 65 D CB 0.950 41.764 40.800 0.023 0.000 1.120 65 D HN 0.121 nan 8.370 nan 0.000 0.541 66 G N -0.433 108.311 108.800 -0.093 0.000 3.284 66 G HA2 0.109 4.069 3.960 0.000 0.000 0.236 66 G HA3 0.109 4.069 3.960 0.000 0.000 0.236 66 G C 0.261 175.067 174.900 -0.156 0.000 1.158 66 G CA -0.434 44.577 45.100 -0.150 0.000 0.774 66 G HN 0.396 nan 8.290 nan 0.000 0.545 67 S N 0.000 115.672 115.700 -0.047 0.000 2.576 67 S HA 0.527 4.997 4.470 0.000 0.000 0.272 67 S C 0.597 175.300 174.600 0.172 0.000 1.352 67 S CA 0.175 58.437 58.200 0.103 0.000 1.021 67 S CB 1.070 64.359 63.200 0.147 0.000 0.887 67 S HN 0.599 nan 8.310 nan 0.000 0.542 68 A N 1.431 124.432 122.820 0.302 0.000 2.330 68 A HA 0.678 4.998 4.320 0.000 0.000 0.329 68 A C -0.467 177.034 177.584 -0.137 0.000 1.135 68 A CA -0.654 51.391 52.037 0.012 0.000 0.817 68 A CB 0.979 19.892 19.000 -0.146 0.000 1.269 68 A HN 0.776 nan 8.150 nan 0.000 0.469 69 E N 1.153 121.161 120.200 -0.320 0.000 2.216 69 E HA 0.562 4.912 4.350 0.000 0.000 0.260 69 E C -1.822 174.590 176.600 -0.315 0.000 0.880 69 E CA -0.318 55.972 56.400 -0.184 0.000 0.765 69 E CB 0.687 30.341 29.700 -0.078 0.000 1.174 69 E HN 0.451 nan 8.360 nan 0.000 0.417 70 F N 2.599 122.521 119.950 -0.046 0.000 2.458 70 F HA 0.335 4.862 4.527 0.000 0.000 0.330 70 F C 0.528 176.282 175.800 -0.077 0.000 1.082 70 F CA -1.139 56.821 58.000 -0.067 0.000 0.995 70 F CB 1.134 40.078 39.000 -0.094 0.000 1.170 70 F HN 0.390 nan 8.300 nan 0.000 0.478 71 N N 1.592 120.360 118.700 0.114 0.000 2.589 71 N HA 0.297 5.037 4.740 0.000 0.000 0.232 71 N C -1.474 174.036 175.510 -0.001 0.000 1.015 71 N CA -0.273 52.794 53.050 0.028 0.000 0.931 71 N CB 0.628 39.121 38.487 0.011 0.000 1.150 71 N HN 0.354 nan 8.380 nan 0.000 0.512 72 V N 3.952 123.826 119.914 -0.066 0.000 2.403 72 V HA 0.081 4.201 4.120 0.000 0.000 0.265 72 V C 0.704 176.715 176.094 -0.139 0.000 1.034 72 V CA -0.166 62.051 62.300 -0.139 0.000 1.036 72 V CB -0.261 31.410 31.823 -0.254 0.000 1.032 72 V HN 0.504 nan 8.190 nan 0.000 0.478 73 K N 6.319 126.691 120.400 -0.047 0.000 2.284 73 K HA 0.404 4.724 4.320 0.000 0.000 0.287 73 K C -0.293 176.378 176.600 0.118 0.000 1.081 73 K CA -0.174 56.136 56.287 0.038 0.000 0.910 73 K CB 0.547 33.066 32.500 0.031 0.000 1.088 73 K HN 0.818 nan 8.250 nan 0.000 0.478 74 Y N 0.339 120.592 120.300 -0.078 0.000 2.805 74 Y HA 0.675 5.225 4.550 0.000 0.000 0.321 74 Y C -0.620 175.243 175.900 -0.061 0.000 1.203 74 Y CA -1.765 56.287 58.100 -0.079 0.000 1.165 74 Y CB 1.422 39.823 38.460 -0.097 0.000 1.371 74 Y HN 0.306 nan 8.280 nan 0.000 0.564 75 R N 1.333 121.721 120.500 -0.186 0.000 2.626 75 R HA 0.803 5.143 4.340 0.000 0.000 0.274 75 R C -2.117 173.966 176.300 -0.362 0.000 1.031 75 R CA -0.493 55.435 56.100 -0.286 0.000 0.898 75 R CB 2.350 32.591 30.300 -0.098 0.000 1.222 75 R HN 1.102 nan 8.270 nan 0.000 0.455 76 A N 2.345 124.963 122.820 -0.337 0.000 2.588 76 A HA 0.550 4.870 4.320 0.000 0.000 0.290 76 A C -1.656 175.892 177.584 -0.060 0.000 1.136 76 A CA -0.594 51.314 52.037 -0.214 0.000 0.681 76 A CB 1.912 20.713 19.000 -0.332 0.000 1.282 76 A HN 0.369 nan 8.150 nan 0.000 0.421 77 V N 1.482 121.409 119.914 0.022 0.000 2.383 77 V HA 0.530 4.650 4.120 0.000 0.000 0.275 77 V C 0.005 176.217 176.094 0.196 0.000 1.036 77 V CA 0.049 62.425 62.300 0.125 0.000 0.889 77 V CB 0.942 32.842 31.823 0.128 0.000 0.985 77 V HN 1.184 nan 8.190 nan 0.000 0.459 78 V N 3.171 123.249 119.914 0.273 0.000 3.113 78 V HA 0.724 4.844 4.120 0.000 0.000 0.316 78 V C -1.018 175.315 176.094 0.398 0.000 1.125 78 V CA -0.974 61.514 62.300 0.313 0.000 1.026 78 V CB 2.170 34.149 31.823 0.259 0.000 1.080 78 V HN 0.613 nan 8.190 nan 0.000 0.444 79 F N 1.988 122.009 119.950 0.118 0.000 2.771 79 F HA 0.620 5.147 4.527 0.000 0.000 0.365 79 F C -0.390 175.394 175.800 -0.027 0.000 1.169 79 F CA -0.773 57.145 58.000 -0.136 0.000 1.093 79 F CB 1.081 39.802 39.000 -0.464 0.000 1.363 79 F HN 0.739 nan 8.300 nan 0.000 0.496 80 K N 8.671 128.813 120.400 -0.430 0.000 2.367 80 K HA 0.508 4.828 4.320 0.000 0.000 0.263 80 K C -2.839 173.191 176.600 -0.950 0.000 1.000 80 K CA -2.142 53.795 56.287 -0.583 0.000 0.891 80 K CB 1.523 33.789 32.500 -0.390 0.000 1.117 80 K HN 0.275 nan 8.250 nan 0.000 0.443 81 P HA 0.202 nan 4.420 nan 0.000 0.275 81 P C -0.929 175.917 177.300 -0.756 0.000 1.266 81 P CA -0.186 62.490 63.100 -0.707 0.000 0.793 81 P CB 0.636 32.066 31.700 -0.449 0.000 1.074 82 F N -1.941 117.959 119.950 -0.082 0.000 2.643 82 F HA 0.409 4.936 4.527 0.000 0.000 0.314 82 F C 0.682 176.472 175.800 -0.017 0.000 1.096 82 F CA -1.102 56.877 58.000 -0.034 0.000 0.953 82 F CB 1.933 40.930 39.000 -0.005 0.000 1.345 82 F HN 0.133 nan 8.300 nan 0.000 0.468 83 K N 0.538 121.069 120.400 0.219 0.000 2.298 83 K HA 0.473 4.793 4.320 0.000 0.000 0.280 83 K C 0.821 177.481 176.600 0.101 0.000 1.032 83 K CA 0.850 57.206 56.287 0.115 0.000 0.958 83 K CB 0.687 33.236 32.500 0.082 0.000 0.978 83 K HN 0.915 nan 8.250 nan 0.000 0.472 84 G N 2.401 111.243 108.800 0.070 0.000 2.176 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 84 G C -0.113 174.822 174.900 0.058 0.000 0.979 84 G CA 0.315 45.445 45.100 0.051 0.000 0.641 84 G HN 0.688 nan 8.290 nan 0.000 0.530 85 E N 0.577 120.831 120.200 0.089 0.000 2.229 85 E HA 0.452 4.802 4.350 0.000 0.000 0.283 85 E C 0.114 176.759 176.600 0.075 0.000 1.030 85 E CA -0.533 55.924 56.400 0.095 0.000 0.836 85 E CB 1.021 30.815 29.700 0.158 0.000 1.068 85 E HN 0.102 nan 8.360 nan 0.000 0.401 86 V N 5.787 125.738 119.914 0.063 0.000 2.432 86 V HA 0.241 4.361 4.120 0.000 0.000 0.271 86 V C 0.142 176.276 176.094 0.067 0.000 1.046 86 V CA -0.312 62.023 62.300 0.058 0.000 0.945 86 V CB 0.796 32.647 31.823 0.047 0.000 0.992 86 V HN 0.502 nan 8.190 nan 0.000 0.471 87 V N 1.966 121.923 119.914 0.072 0.000 2.971 87 V HA 0.885 5.005 4.120 0.000 0.000 0.309 87 V C -1.565 174.571 176.094 0.069 0.000 1.130 87 V CA -0.957 61.392 62.300 0.081 0.000 0.964 87 V CB 2.595 34.482 31.823 0.106 0.000 1.029 87 V HN 0.800 nan 8.190 nan 0.000 0.427 88 D N 1.701 122.138 120.400 0.062 0.000 2.498 88 D HA 0.867 5.507 4.640 0.000 0.000 0.247 88 D C 0.124 176.447 176.300 0.039 0.000 1.070 88 D CA -0.074 53.956 54.000 0.049 0.000 0.842 88 D CB 1.781 42.605 40.800 0.039 0.000 1.361 88 D HN 1.155 nan 8.370 nan 0.000 0.484 89 G N -0.230 108.590 108.800 0.034 0.000 2.870 89 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 89 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 89 G C -1.065 173.842 174.900 0.011 0.000 1.324 89 G CA -0.808 44.302 45.100 0.018 0.000 0.808 89 G HN 0.444 nan 8.290 nan 0.000 0.535 90 T N 0.093 114.649 114.554 0.003 0.000 2.929 90 T HA 0.550 4.900 4.350 0.000 0.000 0.284 90 T C 0.416 175.118 174.700 0.004 0.000 1.014 90 T CA -0.304 61.792 62.100 -0.007 0.000 1.051 90 T CB 1.849 70.710 68.868 -0.012 0.000 1.028 90 T HN 0.375 nan 8.240 nan 0.000 0.485 91 V N 2.483 122.382 119.914 -0.025 0.000 3.051 91 V HA 0.176 4.296 4.120 0.000 0.000 0.306 91 V C 0.816 176.928 176.094 0.029 0.000 1.083 91 V CA 0.219 62.512 62.300 -0.012 0.000 1.104 91 V CB 1.265 33.018 31.823 -0.116 0.000 1.027 91 V HN 0.844 nan 8.190 nan 0.000 0.483 92 V N 0.710 120.669 119.914 0.076 0.000 3.415 92 V HA 0.179 4.299 4.120 0.000 0.000 0.204 92 V C 0.460 176.609 176.094 0.090 0.000 1.365 92 V CA 0.778 63.120 62.300 0.070 0.000 1.310 92 V CB 0.851 32.715 31.823 0.069 0.000 1.231 92 V HN 0.869 nan 8.190 nan 0.000 0.538 93 S N -0.660 115.120 115.700 0.134 0.000 2.638 93 S HA 0.744 5.214 4.470 0.000 0.000 0.302 93 S C -0.919 173.810 174.600 0.216 0.000 1.096 93 S CA -0.435 57.850 58.200 0.141 0.000 0.953 93 S CB 2.222 65.490 63.200 0.114 0.000 1.107 93 S HN 0.701 nan 8.310 nan 0.000 0.503 94 C N 2.284 121.710 119.300 0.210 0.000 2.924 94 C HA 0.741 5.201 4.460 0.000 0.000 0.400 94 C C -0.019 175.093 174.990 0.203 0.000 1.032 94 C CA 0.364 59.555 59.018 0.289 0.000 1.236 94 C CB 0.218 28.160 27.740 0.337 0.000 1.660 94 C HN 1.348 nan 8.230 nan 0.000 0.510 95 S N 4.092 119.856 115.700 0.107 0.000 2.993 95 S HA 0.481 4.951 4.470 0.000 0.000 0.281 95 S C 0.819 175.024 174.600 -0.658 0.000 1.033 95 S CA 0.121 58.248 58.200 -0.122 0.000 0.950 95 S CB 0.901 64.051 63.200 -0.084 0.000 1.349 95 S HN 0.938 nan 8.310 nan 0.000 0.652 96 Q N -0.267 119.075 119.800 -0.764 0.000 2.398 96 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 96 Q C 1.189 176.905 176.000 -0.473 0.000 0.932 96 Q CA 0.773 55.992 55.803 -0.973 0.000 0.916 96 Q CB -0.473 28.018 28.738 -0.411 0.000 1.024 96 Q HN 0.765 nan 8.270 nan 0.000 0.504 97 H N 0.283 119.323 119.070 -0.050 0.000 2.525 97 H HA 0.379 4.935 4.556 0.000 0.000 0.275 97 H C 0.993 176.340 175.328 0.032 0.000 0.984 97 H CA 1.133 57.224 56.048 0.070 0.000 1.264 97 H CB 0.935 30.788 29.762 0.151 0.000 1.432 97 H HN 0.436 nan 8.280 nan 0.000 0.549 98 G N 0.333 109.204 108.800 0.119 0.000 2.345 98 G HA2 0.261 4.221 3.960 0.000 0.000 0.285 98 G HA3 0.261 4.221 3.960 0.000 0.000 0.285 98 G C -1.782 173.156 174.900 0.063 0.000 1.297 98 G CA -0.519 44.433 45.100 -0.247 0.000 0.875 98 G HN 0.174 nan 8.290 nan 0.000 0.506 99 F N -0.899 119.030 119.950 -0.034 0.000 2.588 99 F HA 0.905 5.432 4.527 0.000 0.000 0.314 99 F C -0.554 175.404 175.800 0.262 0.000 1.069 99 F CA -1.665 56.414 58.000 0.131 0.000 0.931 99 F CB 2.179 41.164 39.000 -0.024 0.000 1.260 99 F HN 0.602 nan 8.300 nan 0.000 0.465 100 E N 1.861 122.401 120.200 0.567 0.000 2.133 100 E HA 0.586 4.936 4.350 0.000 0.000 0.274 100 E C -1.557 175.252 176.600 0.350 0.000 0.930 100 E CA -0.796 55.882 56.400 0.464 0.000 0.770 100 E CB 1.831 31.724 29.700 0.322 0.000 1.104 100 E HN 0.662 nan 8.360 nan 0.000 0.403 101 V N 4.142 124.240 119.914 0.307 0.000 2.617 101 V HA 0.208 4.328 4.120 0.000 0.000 0.298 101 V C -0.180 175.976 176.094 0.105 0.000 1.048 101 V CA -0.474 61.943 62.300 0.194 0.000 0.964 101 V CB 1.668 33.610 31.823 0.199 0.000 1.004 101 V HN 0.712 nan 8.190 nan 0.000 0.466 102 Q N 2.832 122.664 119.800 0.053 0.000 2.394 102 Q HA 0.523 4.863 4.340 0.000 0.000 0.259 102 Q C -1.583 174.404 176.000 -0.022 0.000 1.021 102 Q CA -0.376 55.429 55.803 0.004 0.000 0.805 102 Q CB 1.704 30.436 28.738 -0.010 0.000 1.226 102 Q HN 0.609 nan 8.270 nan 0.000 0.476 103 V N 4.887 124.779 119.914 -0.037 0.000 2.328 103 V HA 0.580 4.700 4.120 0.000 0.000 0.278 103 V C 0.914 176.873 176.094 -0.225 0.000 1.021 103 V CA 0.444 62.707 62.300 -0.060 0.000 0.838 103 V CB 0.298 32.138 31.823 0.028 0.000 0.999 103 V HN 1.074 nan 8.190 nan 0.000 0.447 104 G N 7.652 116.291 108.800 -0.269 0.000 2.564 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 104 G C -0.846 173.810 174.900 -0.405 0.000 1.242 104 G CA 0.265 45.093 45.100 -0.453 0.000 0.951 104 G HN 0.600 nan 8.290 nan 0.000 0.564 105 P HA 0.029 nan 4.420 nan 0.000 0.226 105 P C 1.086 178.136 177.300 -0.416 0.000 1.153 105 P CA 1.549 64.392 63.100 -0.429 0.000 0.777 105 P CB 0.128 31.499 31.700 -0.547 0.000 0.794 106 M N -0.120 119.220 119.600 -0.433 0.000 2.513 106 M HA 0.389 4.869 4.480 0.000 0.000 0.291 106 M C -0.732 175.486 176.300 -0.136 0.000 1.190 106 M CA -0.402 54.776 55.300 -0.202 0.000 0.960 106 M CB 1.644 34.227 32.600 -0.029 0.000 1.517 106 M HN -0.381 nan 8.290 nan 0.000 0.499 107 K N 1.514 121.796 120.400 -0.196 0.000 2.443 107 K HA 0.598 4.918 4.320 0.000 0.000 0.252 107 K C -1.755 174.703 176.600 -0.237 0.000 0.933 107 K CA -0.775 55.382 56.287 -0.217 0.000 0.792 107 K CB 2.557 34.894 32.500 -0.272 0.000 1.185 107 K HN 0.492 nan 8.250 nan 0.000 0.425 108 V N 3.281 123.205 119.914 0.016 0.000 2.667 108 V HA 0.476 4.596 4.120 0.000 0.000 0.308 108 V C -0.976 175.287 176.094 0.282 0.000 1.048 108 V CA -0.834 61.552 62.300 0.143 0.000 0.928 108 V CB 1.427 33.311 31.823 0.102 0.000 1.004 108 V HN 0.604 nan 8.190 nan 0.000 0.444 109 F N 3.875 123.896 119.950 0.118 0.000 2.507 109 F HA 0.710 5.237 4.527 0.000 0.000 0.325 109 F C -0.495 175.219 175.800 -0.144 0.000 1.116 109 F CA -1.000 57.008 58.000 0.015 0.000 0.930 109 F CB 1.782 40.804 39.000 0.036 0.000 1.146 109 F HN 0.206 nan 8.300 nan 0.000 0.447 110 V N 5.306 124.575 119.914 -1.075 0.000 2.328 110 V HA 0.243 4.363 4.120 0.000 0.000 0.278 110 V C 0.257 175.374 176.094 -1.627 0.000 1.021 110 V CA -0.662 60.926 62.300 -1.186 0.000 0.838 110 V CB 1.104 32.193 31.823 -1.223 0.000 0.999 110 V HN 0.867 nan 8.190 nan 0.000 0.447 111 T N 3.913 117.722 114.554 -1.241 0.000 2.901 111 T HA 0.167 4.517 4.350 0.000 0.000 0.301 111 T C 1.223 175.429 174.700 -0.824 0.000 1.012 111 T CA -0.235 61.268 62.100 -0.995 0.000 1.135 111 T CB 0.716 69.189 68.868 -0.658 0.000 0.936 111 T HN 0.777 nan 8.240 nan 0.000 0.539 112 K N 3.607 123.615 120.400 -0.654 0.000 2.031 112 K HA -0.272 4.048 4.320 0.000 0.000 0.228 112 K C 1.629 178.044 176.600 -0.308 0.000 1.050 112 K CA 2.777 58.842 56.287 -0.370 0.000 0.980 112 K CB -0.915 31.559 32.500 -0.043 0.000 0.738 112 K HN 0.919 nan 8.250 nan 0.000 0.451 113 H N -0.568 118.465 119.070 -0.061 0.000 2.611 113 H HA 0.083 4.639 4.556 0.000 0.000 0.283 113 H C 0.733 176.015 175.328 -0.077 0.000 1.075 113 H CA 0.570 56.594 56.048 -0.040 0.000 1.184 113 H CB -0.234 29.520 29.762 -0.013 0.000 1.294 113 H HN 0.175 nan 8.280 nan 0.000 0.619 114 L N 0.003 121.088 121.223 -0.230 0.000 3.016 114 L HA 0.322 4.662 4.340 0.000 0.000 0.267 114 L C 0.091 176.855 176.870 -0.177 0.000 1.182 114 L CA 0.103 54.827 54.840 -0.194 0.000 0.997 114 L CB 0.414 42.297 42.059 -0.293 0.000 1.354 114 L HN 0.108 nan 8.230 nan 0.000 0.569 115 M N 0.169 119.678 119.600 -0.153 0.000 2.792 115 M HA 0.482 4.962 4.480 0.000 0.000 0.294 115 M C -2.172 174.119 176.300 -0.015 0.000 1.215 115 M CA -1.825 53.420 55.300 -0.091 0.000 0.883 115 M CB 1.187 33.730 32.600 -0.094 0.000 1.620 115 M HN -0.235 nan 8.290 nan 0.000 0.511 116 P HA 0.047 nan 4.420 nan 0.000 0.273 116 P C -0.881 176.450 177.300 0.052 0.000 1.250 116 P CA 0.081 63.199 63.100 0.029 0.000 0.793 116 P CB 0.534 32.254 31.700 0.033 0.000 1.011 117 Q N 0.473 120.302 119.800 0.049 0.000 2.062 117 Q HA -0.111 4.229 4.340 0.000 0.000 0.196 117 Q C 1.686 177.729 176.000 0.071 0.000 0.967 117 Q CA 1.453 57.293 55.803 0.061 0.000 0.832 117 Q CB -0.439 28.327 28.738 0.046 0.000 0.899 117 Q HN 0.616 nan 8.270 nan 0.000 0.442 118 D N 0.854 121.288 120.400 0.057 0.000 2.354 118 D HA -0.149 4.491 4.640 0.000 0.000 0.216 118 D C 0.449 176.797 176.300 0.080 0.000 0.970 118 D CA 0.345 54.379 54.000 0.057 0.000 0.905 118 D CB -0.045 40.780 40.800 0.040 0.000 0.903 118 D HN 0.089 nan 8.370 nan 0.000 0.508 119 L N 2.216 123.503 121.223 0.107 0.000 2.315 119 L HA 0.227 4.567 4.340 0.000 0.000 0.283 119 L C 0.337 177.337 176.870 0.217 0.000 1.089 119 L CA -0.119 54.819 54.840 0.162 0.000 0.833 119 L CB 1.060 43.227 42.059 0.180 0.000 1.170 119 L HN 0.033 nan 8.230 nan 0.000 0.442 120 T N 2.074 116.745 114.554 0.194 0.000 2.910 120 T HA 0.522 4.872 4.350 0.000 0.000 0.279 120 T C -0.446 174.337 174.700 0.138 0.000 0.989 120 T CA -0.588 61.610 62.100 0.162 0.000 0.968 120 T CB 1.043 69.947 68.868 0.060 0.000 1.135 120 T HN 0.347 nan 8.240 nan 0.000 0.562 121 F N 2.570 122.387 119.950 -0.221 0.000 2.375 121 F HA 0.533 5.060 4.527 0.000 0.000 0.361 121 F C -0.387 175.191 175.800 -0.370 0.000 1.117 121 F CA -1.851 55.738 58.000 -0.684 0.000 1.037 121 F CB 0.641 39.193 39.000 -0.746 0.000 1.192 121 F HN 0.689 nan 8.300 nan 0.000 0.452 122 N N 4.965 123.257 118.700 -0.680 0.000 2.482 122 N HA 0.356 5.096 4.740 0.000 0.000 0.242 122 N C 0.563 175.465 175.510 -1.014 0.000 1.100 122 N CA 0.446 53.112 53.050 -0.641 0.000 0.946 122 N CB 1.170 39.487 38.487 -0.283 0.000 1.227 122 N HN 0.709 nan 8.380 nan 0.000 0.508 123 A N 2.887 124.938 122.820 -1.282 0.000 1.897 123 A HA 0.099 4.419 4.320 0.000 0.000 0.215 123 A C 1.591 178.947 177.584 -0.380 0.000 1.181 123 A CA 1.073 52.523 52.037 -0.978 0.000 0.620 123 A CB -0.829 17.780 19.000 -0.651 0.000 0.821 123 A HN 0.606 nan 8.150 nan 0.000 0.443 124 G N 0.700 109.317 108.800 -0.305 0.000 3.266 124 G HA2 0.349 4.309 3.960 0.000 0.000 0.238 124 G HA3 0.349 4.309 3.960 0.000 0.000 0.238 124 G C 0.391 175.211 174.900 -0.132 0.000 1.076 124 G CA 0.680 45.680 45.100 -0.167 0.000 1.804 124 G HN 0.761 nan 8.290 nan 0.000 0.600 125 S N -1.047 114.576 115.700 -0.128 0.000 2.740 125 S HA 0.691 5.161 4.470 0.000 0.000 0.300 125 S C -0.772 173.811 174.600 -0.028 0.000 1.147 125 S CA -1.117 57.038 58.200 -0.074 0.000 0.871 125 S CB 2.488 65.641 63.200 -0.078 0.000 1.173 125 S HN 0.318 nan 8.310 nan 0.000 0.510 126 N N 0.739 119.435 118.700 -0.007 0.000 3.063 126 N HA 0.265 5.005 4.740 0.000 0.000 0.242 126 N C -3.121 172.398 175.510 0.015 0.000 1.146 126 N CA -0.846 52.211 53.050 0.012 0.000 0.974 126 N CB 1.126 39.618 38.487 0.008 0.000 1.584 126 N HN 0.728 nan 8.380 nan 0.000 0.636 127 P HA 0.298 nan 4.420 nan 0.000 0.271 127 P C -2.769 174.570 177.300 0.065 0.000 1.216 127 P CA -0.705 62.423 63.100 0.047 0.000 0.776 127 P CB -0.010 31.719 31.700 0.048 0.000 0.881 128 P HA -0.067 nan 4.420 nan 0.000 0.263 128 P C 0.098 177.519 177.300 0.200 0.000 1.162 128 P CA 0.835 64.028 63.100 0.155 0.000 0.758 128 P CB 0.217 32.076 31.700 0.265 0.000 0.773 129 S N 1.966 117.764 115.700 0.164 0.000 2.806 129 S HA 0.669 5.139 4.470 0.000 0.000 0.306 129 S C -1.632 173.092 174.600 0.208 0.000 1.167 129 S CA -0.639 57.681 58.200 0.199 0.000 0.847 129 S CB 1.110 64.361 63.200 0.085 0.000 1.216 129 S HN 0.251 nan 8.310 nan 0.000 0.532 130 Y N 0.971 121.384 120.300 0.188 0.000 2.327 130 Y HA 0.428 4.978 4.550 0.000 0.000 0.325 130 Y C -0.054 175.911 175.900 0.109 0.000 0.999 130 Y CA -0.480 57.750 58.100 0.218 0.000 1.195 130 Y CB 1.873 40.488 38.460 0.258 0.000 1.132 130 Y HN 0.615 nan 8.280 nan 0.000 0.455 131 Q N 1.825 121.709 119.800 0.140 0.000 2.235 131 Q HA 0.647 4.987 4.340 0.000 0.000 0.256 131 Q C -0.579 175.480 176.000 0.098 0.000 0.951 131 Q CA -0.761 55.096 55.803 0.089 0.000 0.890 131 Q CB 2.657 31.409 28.738 0.023 0.000 1.279 131 Q HN 0.595 nan 8.270 nan 0.000 0.444 132 S N -0.162 115.582 115.700 0.073 0.000 2.704 132 S HA 0.302 4.772 4.470 0.000 0.000 0.296 132 S C 0.738 175.361 174.600 0.038 0.000 1.138 132 S CA -0.443 57.795 58.200 0.063 0.000 0.875 132 S CB 1.588 64.826 63.200 0.065 0.000 1.151 132 S HN 0.604 nan 8.310 nan 0.000 0.500 133 S N 1.377 117.095 115.700 0.031 0.000 2.365 133 S HA -0.174 4.296 4.470 0.000 0.000 0.225 133 S C 1.540 176.151 174.600 0.017 0.000 1.039 133 S CA 2.034 60.246 58.200 0.020 0.000 1.033 133 S CB -0.519 62.691 63.200 0.016 0.000 0.887 133 S HN 0.832 nan 8.310 nan 0.000 0.447 134 E N 0.240 120.452 120.200 0.019 0.000 2.290 134 E HA 0.154 4.504 4.350 0.000 0.000 0.199 134 E C -0.209 176.403 176.600 0.019 0.000 0.912 134 E CA -0.045 56.364 56.400 0.016 0.000 0.924 134 E CB -0.029 29.679 29.700 0.013 0.000 0.901 134 E HN 0.219 nan 8.360 nan 0.000 0.487 135 D N 1.027 121.443 120.400 0.028 0.000 2.354 135 D HA 0.302 4.942 4.640 0.000 0.000 0.247 135 D C -0.565 175.758 176.300 0.038 0.000 1.138 135 D CA -0.262 53.757 54.000 0.031 0.000 0.958 135 D CB 2.431 43.254 40.800 0.038 0.000 1.144 135 D HN -0.085 nan 8.370 nan 0.000 0.458 136 V N 2.244 122.176 119.914 0.031 0.000 2.763 136 V HA 0.182 4.302 4.120 0.000 0.000 0.257 136 V C -0.072 176.034 176.094 0.020 0.000 0.906 136 V CA -0.470 61.851 62.300 0.036 0.000 0.894 136 V CB 0.616 32.451 31.823 0.020 0.000 1.052 136 V HN 0.355 nan 8.190 nan 0.000 0.491 137 I N 3.185 123.773 120.570 0.030 0.000 2.474 137 I HA 0.685 4.856 4.170 0.000 0.000 0.287 137 I C 0.533 176.633 176.117 -0.028 0.000 1.048 137 I CA 0.722 61.985 61.300 -0.061 0.000 1.383 137 I CB 1.510 39.404 38.000 -0.176 0.000 1.412 137 I HN 0.542 nan 8.210 nan 0.000 0.531 138 T N 4.653 119.156 114.554 -0.085 0.000 2.733 138 T HA 0.180 4.530 4.350 0.000 0.000 0.312 138 T C 0.798 175.474 174.700 -0.040 0.000 1.590 138 T CA -0.674 61.414 62.100 -0.019 0.000 1.005 138 T CB 1.209 70.093 68.868 0.027 0.000 1.528 138 T HN 0.640 nan 8.240 nan 0.000 0.496 139 I N 0.850 121.426 120.570 0.010 0.000 3.128 139 I HA -0.455 3.715 4.170 0.000 0.000 0.208 139 I C 1.384 177.496 176.117 -0.009 0.000 0.807 139 I CA 2.257 63.567 61.300 0.015 0.000 1.159 139 I CB -0.066 37.950 38.000 0.027 0.000 0.912 139 I HN 0.689 nan 8.210 nan 0.000 0.348 140 K N 0.131 120.519 120.400 -0.020 0.000 2.374 140 K HA 0.173 4.493 4.320 0.000 0.000 0.202 140 K C 0.378 176.955 176.600 -0.039 0.000 1.040 140 K CA 0.460 56.733 56.287 -0.023 0.000 1.085 140 K CB 0.533 33.026 32.500 -0.012 0.000 0.873 140 K HN 0.451 nan 8.250 nan 0.000 0.539 141 S N 1.704 117.366 115.700 -0.064 0.000 2.549 141 S HA 0.180 4.650 4.470 0.000 0.000 0.283 141 S C 0.145 174.698 174.600 -0.078 0.000 1.320 141 S CA -0.680 57.476 58.200 -0.073 0.000 1.058 141 S CB 0.831 63.973 63.200 -0.097 0.000 0.882 141 S HN 0.143 nan 8.310 nan 0.000 0.498 142 R N 1.575 122.045 120.500 -0.049 0.000 2.490 142 R HA 0.560 4.900 4.340 0.000 0.000 0.280 142 R C -0.376 175.902 176.300 -0.037 0.000 1.077 142 R CA -0.048 56.032 56.100 -0.034 0.000 1.065 142 R CB 0.329 30.618 30.300 -0.017 0.000 1.003 142 R HN 0.650 nan 8.270 nan 0.000 0.470 143 I N 1.403 121.962 120.570 -0.018 0.000 2.722 143 I HA 0.290 4.460 4.170 0.000 0.000 0.295 143 I C -0.411 175.729 176.117 0.038 0.000 1.161 143 I CA -0.890 60.411 61.300 0.002 0.000 1.032 143 I CB 2.633 40.626 38.000 -0.011 0.000 1.244 143 I HN 0.428 nan 8.210 nan 0.000 0.421 144 R N 4.911 125.440 120.500 0.048 0.000 2.204 144 R HA 0.630 4.970 4.340 0.000 0.000 0.341 144 R C -1.552 174.788 176.300 0.067 0.000 1.035 144 R CA -0.305 55.829 56.100 0.057 0.000 0.887 144 R CB 0.859 31.193 30.300 0.057 0.000 1.114 144 R HN 0.465 nan 8.270 nan 0.000 0.473 145 V N 4.381 124.336 119.914 0.069 0.000 2.630 145 V HA 0.320 4.440 4.120 0.000 0.000 0.305 145 V C -0.150 175.974 176.094 0.050 0.000 1.046 145 V CA -0.776 61.561 62.300 0.061 0.000 0.934 145 V CB 1.800 33.663 31.823 0.067 0.000 1.003 145 V HN 0.651 nan 8.190 nan 0.000 0.451 146 K N 4.086 124.506 120.400 0.034 0.000 2.293 146 K HA 0.504 4.824 4.320 0.000 0.000 0.267 146 K C -0.777 175.839 176.600 0.026 0.000 1.010 146 K CA -0.566 55.742 56.287 0.035 0.000 0.875 146 K CB 0.834 33.351 32.500 0.029 0.000 1.106 146 K HN 0.632 nan 8.250 nan 0.000 0.450 147 I N 5.224 125.819 120.570 0.041 0.000 2.494 147 I HA -0.049 4.121 4.170 0.000 0.000 0.289 147 I C 1.315 177.453 176.117 0.035 0.000 1.106 147 I CA -0.033 61.291 61.300 0.040 0.000 1.369 147 I CB 0.718 38.750 38.000 0.054 0.000 1.410 147 I HN 0.669 nan 8.210 nan 0.000 0.523 148 E N 4.676 124.887 120.200 0.018 0.000 2.170 148 E HA 0.122 4.472 4.350 0.000 0.000 0.191 148 E C 0.871 177.484 176.600 0.023 0.000 0.981 148 E CA 0.252 56.660 56.400 0.013 0.000 0.830 148 E CB 0.483 30.178 29.700 -0.009 0.000 0.775 148 E HN 0.820 nan 8.360 nan 0.000 0.470 149 G N -0.292 108.525 108.800 0.028 0.000 2.655 149 G HA2 0.371 4.331 3.960 0.000 0.000 0.296 149 G HA3 0.371 4.331 3.960 0.000 0.000 0.296 149 G C -0.982 173.941 174.900 0.039 0.000 1.485 149 G CA -0.688 44.431 45.100 0.031 0.000 0.869 149 G HN 0.059 nan 8.290 nan 0.000 0.540 150 C N 0.227 119.545 119.300 0.029 0.000 2.470 150 C HA 0.840 5.300 4.460 0.000 0.000 0.341 150 C C -0.241 174.764 174.990 0.024 0.000 1.190 150 C CA -0.636 58.399 59.018 0.028 0.000 1.904 150 C CB 0.767 28.497 27.740 -0.016 0.000 2.354 150 C HN 0.617 nan 8.230 nan 0.000 0.509 151 I N 1.853 122.448 120.570 0.043 0.000 2.542 151 I HA 0.208 4.379 4.170 0.000 0.000 0.278 151 I C 0.393 176.527 176.117 0.030 0.000 1.069 151 I CA 0.175 61.491 61.300 0.027 0.000 1.100 151 I CB 1.097 39.111 38.000 0.023 0.000 1.204 151 I HN 0.708 nan 8.210 nan 0.000 0.470 152 S N 4.612 120.309 115.700 -0.004 0.000 2.537 152 S HA 0.401 4.871 4.470 0.000 0.000 0.286 152 S C -0.261 174.332 174.600 -0.013 0.000 1.299 152 S CA -0.365 57.823 58.200 -0.020 0.000 1.067 152 S CB 1.048 64.217 63.200 -0.053 0.000 0.864 152 S HN 0.694 nan 8.310 nan 0.000 0.494 153 Q N 2.819 122.612 119.800 -0.011 0.000 2.296 153 Q HA 0.464 4.804 4.340 0.000 0.000 0.254 153 Q C 0.039 176.026 176.000 -0.022 0.000 0.936 153 Q CA -0.599 55.200 55.803 -0.007 0.000 0.834 153 Q CB 1.281 30.030 28.738 0.019 0.000 1.340 153 Q HN 0.758 nan 8.270 nan 0.000 0.428 154 V N 1.497 121.395 119.914 -0.027 0.000 0.684 154 V HA -0.441 3.679 4.120 0.000 0.000 0.092 154 V C 0.399 176.459 176.094 -0.056 0.000 0.885 154 V CA 2.133 64.414 62.300 -0.031 0.000 3.119 154 V CB -1.839 29.975 31.823 -0.016 0.000 0.252 154 V HN 1.017 nan 8.190 nan 0.000 0.198 155 S N 1.092 116.754 115.700 -0.064 0.000 2.384 155 S HA 0.720 5.190 4.470 0.000 0.000 0.227 155 S C -0.394 174.096 174.600 -0.183 0.000 1.257 155 S CA 0.478 58.611 58.200 -0.110 0.000 1.249 155 S CB 0.704 63.868 63.200 -0.061 0.000 1.018 155 S HN 2.334 nan 8.310 nan 0.000 0.478 156 S N 0.229 115.788 115.700 -0.235 0.000 2.707 156 S HA 0.564 5.034 4.470 0.000 0.000 0.270 156 S C -1.565 172.984 174.600 -0.086 0.000 1.031 156 S CA -1.172 56.868 58.200 -0.266 0.000 0.866 156 S CB 0.078 63.301 63.200 0.038 0.000 1.114 156 S HN 0.390 nan 8.310 nan 0.000 0.465 157 I N 1.056 121.717 120.570 0.151 0.000 2.608 157 I HA 0.559 4.729 4.170 0.000 0.000 0.295 157 I C -0.533 175.706 176.117 0.203 0.000 1.049 157 I CA -0.501 60.897 61.300 0.164 0.000 1.063 157 I CB 2.220 40.324 38.000 0.172 0.000 1.248 157 I HN 0.889 nan 8.210 nan 0.000 0.424 158 H N 3.091 122.208 119.070 0.079 0.000 2.768 158 H HA 0.837 5.393 4.556 0.000 0.000 0.371 158 H C -1.142 174.218 175.328 0.054 0.000 1.151 158 H CA -0.477 55.618 56.048 0.077 0.000 1.165 158 H CB 2.143 31.940 29.762 0.059 0.000 1.722 158 H HN 0.769 nan 8.280 nan 0.000 0.543 159 A N 3.504 126.558 122.820 0.390 0.000 2.564 159 A HA 0.673 4.993 4.320 0.000 0.000 0.288 159 A C -1.530 176.198 177.584 0.240 0.000 1.164 159 A CA -0.662 51.509 52.037 0.223 0.000 0.712 159 A CB 1.369 20.437 19.000 0.113 0.000 1.303 159 A HN 0.591 nan 8.150 nan 0.000 0.418 160 I N 0.175 120.815 120.570 0.117 0.000 2.545 160 I HA 0.629 4.799 4.170 0.000 0.000 0.292 160 I C 0.415 176.523 176.117 -0.014 0.000 1.040 160 I CA -0.485 60.846 61.300 0.052 0.000 1.068 160 I CB 2.412 40.426 38.000 0.023 0.000 1.251 160 I HN 0.827 nan 8.210 nan 0.000 0.424 161 G N 2.719 111.468 108.800 -0.086 0.000 2.642 161 G HA2 0.713 4.673 3.960 0.000 0.000 0.293 161 G HA3 0.713 4.673 3.960 0.000 0.000 0.293 161 G C -1.238 173.570 174.900 -0.154 0.000 1.341 161 G CA -0.510 44.542 45.100 -0.081 0.000 0.916 161 G HN 0.608 nan 8.290 nan 0.000 0.474 162 S N -1.336 114.305 115.700 -0.100 0.000 2.638 162 S HA 0.693 5.163 4.470 0.000 0.000 0.302 162 S C 0.240 174.804 174.600 -0.058 0.000 1.096 162 S CA -0.703 57.429 58.200 -0.113 0.000 0.953 162 S CB 1.674 64.826 63.200 -0.080 0.000 1.107 162 S HN 1.262 nan 8.310 nan 0.000 0.503 163 I N -2.468 118.069 120.570 -0.054 0.000 3.597 163 I HA 0.507 4.677 4.170 0.000 0.000 0.323 163 I C 0.675 176.790 176.117 -0.003 0.000 1.535 163 I CA -0.528 60.771 61.300 -0.000 0.000 1.028 163 I CB 0.203 38.230 38.000 0.045 0.000 1.354 163 I HN 0.635 nan 8.210 nan 0.000 0.544 164 K N 1.168 121.557 120.400 -0.018 0.000 2.361 164 K HA 0.197 4.517 4.320 0.000 0.000 0.194 164 K C 0.776 177.371 176.600 -0.008 0.000 1.032 164 K CA 0.164 56.443 56.287 -0.013 0.000 1.048 164 K CB 0.523 33.011 32.500 -0.020 0.000 0.842 164 K HN 0.348 nan 8.250 nan 0.000 0.526 165 E N 1.171 121.371 120.200 -0.000 0.000 2.620 165 E HA 0.033 4.383 4.350 0.000 0.000 0.255 165 E C -0.391 176.206 176.600 -0.005 0.000 1.346 165 E CA -0.069 56.334 56.400 0.006 0.000 1.013 165 E CB 0.274 29.991 29.700 0.028 0.000 1.131 165 E HN 0.135 nan 8.360 nan 0.000 0.608 166 D N -0.862 119.530 120.400 -0.014 0.000 2.312 166 D HA 0.124 4.764 4.640 0.000 0.000 0.248 166 D C -0.010 176.297 176.300 0.011 0.000 1.086 166 D CA -0.214 53.713 54.000 -0.121 0.000 0.948 166 D CB 0.466 41.089 40.800 -0.296 0.000 1.162 166 D HN 0.453 nan 8.370 nan 0.000 0.446 167 Y N -1.783 118.523 120.300 0.011 0.000 4.604 167 Y HA -0.278 4.272 4.550 0.000 0.000 0.230 167 Y C 0.127 176.035 175.900 0.014 0.000 1.066 167 Y CA 0.077 58.184 58.100 0.012 0.000 1.990 167 Y CB -1.588 36.878 38.460 0.010 0.000 1.619 167 Y HN 0.226 nan 8.280 nan 0.000 0.649 168 L N -0.775 120.515 121.223 0.112 0.000 2.319 168 L HA 0.897 5.237 4.340 0.000 0.000 0.267 168 L C 0.843 177.748 176.870 0.057 0.000 1.011 168 L CA -0.172 54.717 54.840 0.082 0.000 0.818 168 L CB 2.060 44.158 42.059 0.064 0.000 1.316 168 L HN 0.231 nan 8.230 nan 0.000 0.432 169 G N 0.416 109.251 108.800 0.059 0.000 2.265 169 G HA2 0.196 4.156 3.960 0.000 0.000 0.246 169 G HA3 0.196 4.156 3.960 0.000 0.000 0.246 169 G C -1.014 173.909 174.900 0.038 0.000 1.299 169 G CA -0.274 44.858 45.100 0.053 0.000 1.117 169 G HN 0.888 nan 8.290 nan 0.000 0.485 170 A N -0.382 122.449 122.820 0.019 0.000 2.346 170 A HA 0.751 5.071 4.320 0.000 0.000 0.252 170 A C 0.761 178.353 177.584 0.013 0.000 1.089 170 A CA 0.722 52.758 52.037 -0.002 0.000 0.797 170 A CB -0.244 18.747 19.000 -0.015 0.000 1.047 170 A HN 1.645 nan 8.150 nan 0.000 0.494 171 I N 0.000 120.574 120.570 0.006 0.000 2.984 171 I HA 0.000 4.170 4.170 0.000 0.000 0.288 171 I CA 0.000 61.308 61.300 0.014 0.000 1.566 171 I CB 0.000 38.009 38.000 0.015 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494