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 118l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAS 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 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.682 32.600 -1.530 0.000 1.302 2 N N 1.797 120.064 118.700 -0.721 0.000 3.039 2 N HA 0.494 5.233 4.740 -0.001 0.000 0.257 2 N C -0.082 175.255 175.510 -0.289 0.000 1.497 2 N CA -0.716 52.119 53.050 -0.358 0.000 0.861 2 N CB 0.286 38.731 38.487 -0.071 0.000 1.479 2 N HN 0.601 nan 8.380 nan 0.000 0.547 3 I N -0.347 120.167 120.570 -0.093 0.000 2.264 3 I HA -0.042 4.127 4.170 -0.001 0.000 0.248 3 I C 1.109 177.060 176.117 -0.277 0.000 1.111 3 I CA 1.462 62.654 61.300 -0.181 0.000 1.382 3 I CB -0.513 37.355 38.000 -0.221 0.000 1.060 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.906 120.775 119.950 -0.134 0.000 2.113 4 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 4 F C 2.521 178.353 175.800 0.053 0.000 1.103 4 F CA 1.831 59.802 58.000 -0.049 0.000 1.248 4 F CB -0.749 38.201 39.000 -0.083 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.124 120.131 120.200 0.091 0.000 2.077 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.210 178.741 176.600 -0.115 0.000 0.989 5 E CA 1.314 57.697 56.400 -0.029 0.000 0.800 5 E CB -0.279 29.328 29.700 -0.155 0.000 0.746 5 E HN 0.413 nan 8.360 nan 0.000 0.452 6 M N 0.701 120.146 119.600 -0.259 0.000 2.065 6 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 6 M C 2.161 178.367 176.300 -0.156 0.000 1.069 6 M CA 1.578 56.646 55.300 -0.387 0.000 1.110 6 M CB -0.052 32.271 32.600 -0.462 0.000 1.328 6 M HN 0.127 nan 8.290 nan 0.000 0.405 7 L N -0.275 120.882 121.223 -0.110 0.000 2.131 7 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 7 L C 2.600 179.421 176.870 -0.081 0.000 1.092 7 L CA 1.125 55.903 54.840 -0.105 0.000 0.759 7 L CB -0.580 41.350 42.059 -0.215 0.000 0.903 7 L HN 0.356 nan 8.230 nan 0.000 0.435 8 R N 0.720 121.205 120.500 -0.024 0.000 2.115 8 R HA -0.126 4.214 4.340 -0.001 0.000 0.230 8 R C 2.004 178.276 176.300 -0.047 0.000 1.111 8 R CA 1.490 57.526 56.100 -0.106 0.000 0.976 8 R CB -0.371 29.909 30.300 -0.032 0.000 0.870 8 R HN 0.279 nan 8.270 nan 0.000 0.445 9 I N 0.331 120.912 120.570 0.017 0.000 2.286 9 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 9 I C 1.373 177.541 176.117 0.084 0.000 1.104 9 I CA 1.364 62.707 61.300 0.071 0.000 1.397 9 I CB -0.230 37.874 38.000 0.174 0.000 1.072 9 I HN 0.178 nan 8.210 nan 0.000 0.417 10 D N 0.435 120.906 120.400 0.119 0.000 2.183 10 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 10 D C 2.022 178.370 176.300 0.080 0.000 0.969 10 D CA 1.062 55.136 54.000 0.123 0.000 0.842 10 D CB -0.012 40.894 40.800 0.176 0.000 0.957 10 D HN 0.354 nan 8.370 nan 0.000 0.484 11 E N -0.041 120.181 120.200 0.036 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.199 11 E C 1.376 177.983 176.600 0.010 0.000 0.978 11 E CA 0.458 56.894 56.400 0.059 0.000 0.912 11 E CB 0.862 30.604 29.700 0.068 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.711 110.484 108.800 -0.045 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.904 173.936 174.900 -0.100 0.000 1.364 12 G CA -0.107 44.948 45.100 -0.076 0.000 0.866 12 G HN 0.200 nan 8.290 nan 0.000 0.555 13 L N -0.451 120.709 121.223 -0.105 0.000 2.470 13 L HA 0.897 5.236 4.340 -0.001 0.000 0.268 13 L C -0.243 176.574 176.870 -0.089 0.000 0.964 13 L CA -0.632 54.157 54.840 -0.084 0.000 0.839 13 L CB 1.873 43.887 42.059 -0.075 0.000 1.276 13 L HN 0.851 nan 8.230 nan 0.000 0.403 14 R N 5.129 125.598 120.500 -0.051 0.000 2.574 14 R HA 0.505 4.844 4.340 -0.001 0.000 0.288 14 R C -0.098 176.247 176.300 0.075 0.000 1.004 14 R CA -0.700 55.368 56.100 -0.053 0.000 0.895 14 R CB 1.955 32.092 30.300 -0.273 0.000 1.191 14 R HN 0.731 nan 8.270 nan 0.000 0.444 15 L N 1.546 122.801 121.223 0.054 0.000 2.607 15 L HA 0.232 4.571 4.340 -0.001 0.000 0.228 15 L C 0.091 177.012 176.870 0.085 0.000 1.123 15 L CA 0.692 55.571 54.840 0.066 0.000 0.890 15 L CB -0.006 42.074 42.059 0.034 0.000 1.103 15 L HN 0.337 nan 8.230 nan 0.000 0.468 16 K N 0.535 121.004 120.400 0.115 0.000 2.318 16 K HA 0.480 4.799 4.320 -0.001 0.000 0.249 16 K C -0.381 176.343 176.600 0.208 0.000 0.942 16 K CA -0.922 55.438 56.287 0.122 0.000 0.808 16 K CB 2.790 35.344 32.500 0.090 0.000 1.189 16 K HN -0.119 nan 8.250 nan 0.000 0.428 17 I N 3.472 124.132 120.570 0.149 0.000 2.906 17 I HA -0.172 3.998 4.170 -0.001 0.000 0.302 17 I C -0.143 176.135 176.117 0.269 0.000 1.220 17 I CA 0.642 62.033 61.300 0.152 0.000 1.441 17 I CB -0.336 37.686 38.000 0.036 0.000 1.336 17 I HN 0.544 nan 8.210 nan 0.000 0.565 18 Y N 4.304 124.708 120.300 0.173 0.000 2.677 18 Y HA 0.664 5.214 4.550 -0.001 0.000 0.334 18 Y C -1.103 174.902 175.900 0.176 0.000 1.154 18 Y CA -1.684 56.510 58.100 0.156 0.000 1.070 18 Y CB 0.864 39.379 38.460 0.092 0.000 1.294 18 Y HN 0.233 nan 8.280 nan 0.000 0.475 19 K N 2.139 122.649 120.400 0.183 0.000 2.185 19 K HA 0.216 4.536 4.320 -0.001 0.000 0.269 19 K C -0.898 175.751 176.600 0.082 0.000 0.987 19 K CA -0.821 55.450 56.287 -0.026 0.000 0.865 19 K CB 1.245 33.685 32.500 -0.100 0.000 1.090 19 K HN 0.849 nan 8.250 nan 0.000 0.450 20 D N 0.813 121.185 120.400 -0.046 0.000 2.356 20 D HA -0.091 4.548 4.640 -0.001 0.000 0.258 20 D C 1.152 177.471 176.300 0.032 0.000 1.279 20 D CA -0.091 53.955 54.000 0.078 0.000 1.016 20 D CB 0.113 40.950 40.800 0.062 0.000 1.107 20 D HN 0.567 nan 8.370 nan 0.000 0.544 21 T N -3.171 111.413 114.554 0.050 0.000 3.007 21 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 21 T C 1.018 175.672 174.700 -0.077 0.000 1.107 21 T CA 0.826 62.929 62.100 0.005 0.000 1.118 21 T CB -0.221 68.667 68.868 0.034 0.000 0.889 21 T HN 0.410 nan 8.240 nan 0.000 0.506 22 E N 0.845 120.947 120.200 -0.163 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.001 0.000 0.193 22 E C 1.580 177.815 176.600 -0.609 0.000 1.049 22 E CA 0.524 56.704 56.400 -0.367 0.000 0.870 22 E CB 0.180 29.623 29.700 -0.428 0.000 0.944 22 E HN 0.733 nan 8.360 nan 0.000 0.492 23 G N 1.229 109.769 108.800 -0.433 0.000 2.141 23 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.242 23 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.242 23 G C -0.318 174.311 174.900 -0.453 0.000 0.982 23 G CA -0.108 44.753 45.100 -0.399 0.000 0.662 23 G HN 0.135 nan 8.290 nan 0.000 0.527 24 Y N -0.256 119.924 120.300 -0.200 0.000 2.334 24 Y HA 0.628 5.178 4.550 -0.001 0.000 0.328 24 Y C 0.714 176.456 175.900 -0.264 0.000 1.130 24 Y CA -2.051 55.906 58.100 -0.240 0.000 1.163 24 Y CB 0.466 38.850 38.460 -0.127 0.000 1.207 24 Y HN 0.154 nan 8.280 nan 0.000 0.471 25 Y N 1.647 121.993 120.300 0.077 0.000 2.650 25 Y HA 0.213 4.762 4.550 -0.001 0.000 0.331 25 Y C 0.658 176.473 175.900 -0.142 0.000 1.165 25 Y CA 0.137 58.204 58.100 -0.054 0.000 1.473 25 Y CB -0.047 38.403 38.460 -0.016 0.000 1.224 25 Y HN 0.520 nan 8.280 nan 0.000 0.533 26 T N 4.627 119.085 114.554 -0.161 0.000 2.883 26 T HA 0.732 5.081 4.350 -0.001 0.000 0.296 26 T C -1.175 173.328 174.700 -0.327 0.000 1.117 26 T CA -0.726 61.174 62.100 -0.335 0.000 1.006 26 T CB 2.157 70.639 68.868 -0.644 0.000 1.191 26 T HN 0.500 nan 8.240 nan 0.000 0.508 27 I N -0.459 120.098 120.570 -0.022 0.000 3.093 27 I HA 0.589 4.758 4.170 -0.001 0.000 0.308 27 I C 0.525 176.831 176.117 0.316 0.000 1.303 27 I CA 0.330 61.753 61.300 0.204 0.000 0.975 27 I CB 1.627 39.722 38.000 0.159 0.000 1.286 27 I HN 0.922 nan 8.210 nan 0.000 0.459 28 G N 4.459 113.437 108.800 0.297 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.138 174.862 174.900 0.166 0.000 1.159 28 G CA 0.290 45.502 45.100 0.185 0.000 0.969 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.738 123.361 120.570 0.089 0.000 2.325 29 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 29 I C 1.403 177.645 176.117 0.209 0.000 1.128 29 I CA 0.897 62.163 61.300 -0.056 0.000 1.261 29 I CB 0.207 37.818 38.000 -0.648 0.000 1.529 29 I HN 1.837 nan 8.210 nan 0.000 0.557 30 G N 2.679 111.674 108.800 0.325 0.000 2.160 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.251 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.251 30 G C 0.180 175.251 174.900 0.285 0.000 1.008 30 G CA -0.041 45.297 45.100 0.396 0.000 0.724 30 G HN 0.720 nan 8.290 nan 0.000 0.514 31 H N -0.176 118.994 119.070 0.166 0.000 2.911 31 H HA 0.530 5.085 4.556 -0.001 0.000 0.273 31 H C 0.697 176.024 175.328 -0.002 0.000 1.157 31 H CA -0.793 55.294 56.048 0.065 0.000 1.402 31 H CB 0.338 30.159 29.762 0.098 0.000 1.463 31 H HN 0.357 nan 8.280 nan 0.000 0.475 32 L N 5.562 126.522 121.223 -0.439 0.000 2.499 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.273 32 L C -0.099 176.566 176.870 -0.342 0.000 1.195 32 L CA 0.526 55.184 54.840 -0.303 0.000 0.882 32 L CB 0.263 42.170 42.059 -0.252 0.000 1.133 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 2.978 124.129 121.223 -0.119 0.000 2.200 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.200 33 L C 0.828 177.673 176.870 -0.041 0.000 1.072 33 L CA 0.774 55.597 54.840 -0.028 0.000 0.787 33 L CB -0.056 42.036 42.059 0.056 0.000 0.957 33 L HN 0.799 nan 8.230 nan 0.000 0.459 34 T N -1.940 112.597 114.554 -0.028 0.000 2.830 34 T HA 0.205 4.554 4.350 -0.001 0.000 0.322 34 T C -0.430 174.199 174.700 -0.119 0.000 1.501 34 T CA -0.649 61.418 62.100 -0.055 0.000 1.036 34 T CB 1.538 70.419 68.868 0.022 0.000 1.379 34 T HN -0.019 nan 8.240 nan 0.000 0.493 35 K N 1.051 121.299 120.400 -0.252 0.000 2.404 35 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 35 K C 0.902 177.460 176.600 -0.069 0.000 1.023 35 K CA -0.076 55.934 56.287 -0.461 0.000 1.094 35 K CB 0.378 32.466 32.500 -0.687 0.000 0.841 35 K HN 0.474 nan 8.250 nan 0.000 0.523 36 S N 1.805 117.514 115.700 0.016 0.000 2.564 36 S HA 0.115 4.584 4.470 -0.001 0.000 0.278 36 S C -1.811 172.900 174.600 0.185 0.000 1.333 36 S CA -1.345 56.907 58.200 0.085 0.000 1.048 36 S CB 0.804 64.043 63.200 0.065 0.000 0.900 36 S HN -0.082 nan 8.310 nan 0.000 0.505 37 P HA 0.068 nan 4.420 nan 0.000 0.233 37 P C 0.135 177.622 177.300 0.312 0.000 1.167 37 P CA 0.323 63.531 63.100 0.180 0.000 0.770 37 P CB -0.038 31.724 31.700 0.102 0.000 0.837 38 S N 0.264 116.107 115.700 0.238 0.000 2.465 38 S HA 0.158 4.627 4.470 -0.001 0.000 0.279 38 S C 1.071 175.699 174.600 0.046 0.000 1.201 38 S CA -0.680 57.613 58.200 0.155 0.000 1.053 38 S CB 0.079 63.317 63.200 0.064 0.000 0.953 38 S HN -0.139 nan 8.310 nan 0.000 0.488 39 L N 5.879 127.045 121.223 -0.093 0.000 2.191 39 L HA 0.011 4.351 4.340 -0.001 0.000 0.212 39 L C 1.853 178.560 176.870 -0.271 0.000 1.103 39 L CA 1.762 56.318 54.840 -0.473 0.000 0.769 39 L CB -0.733 41.144 42.059 -0.303 0.000 0.908 39 L HN 0.670 nan 8.230 nan 0.000 0.438 40 N N -0.094 118.532 118.700 -0.123 0.000 2.216 40 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 40 N C 1.835 177.302 175.510 -0.073 0.000 1.017 40 N CA 1.344 54.345 53.050 -0.083 0.000 0.861 40 N CB -0.249 38.214 38.487 -0.040 0.000 0.986 40 N HN 0.478 nan 8.380 nan 0.000 0.428 41 A N 0.903 123.693 122.820 -0.052 0.000 1.972 41 A HA 0.009 4.329 4.320 -0.001 0.000 0.219 41 A C 2.307 179.863 177.584 -0.047 0.000 1.169 41 A CA 1.821 53.842 52.037 -0.028 0.000 0.635 41 A CB -0.574 18.429 19.000 0.006 0.000 0.810 41 A HN 0.317 nan 8.150 nan 0.000 0.446 42 A N -0.317 122.434 122.820 -0.114 0.000 1.897 42 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 42 A C 2.087 179.607 177.584 -0.107 0.000 1.181 42 A CA 1.652 53.610 52.037 -0.132 0.000 0.620 42 A CB -0.339 18.452 19.000 -0.348 0.000 0.821 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 K N -0.327 119.996 120.400 -0.129 0.000 2.148 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 43 K C 2.388 178.962 176.600 -0.043 0.000 1.050 43 K CA 1.254 57.494 56.287 -0.079 0.000 0.942 43 K CB -0.136 32.317 32.500 -0.078 0.000 0.724 43 K HN 0.459 nan 8.250 nan 0.000 0.446 44 S N 0.860 116.536 115.700 -0.040 0.000 2.368 44 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 44 S C 1.775 176.369 174.600 -0.010 0.000 1.029 44 S CA 1.079 59.266 58.200 -0.022 0.000 0.988 44 S CB -0.048 63.140 63.200 -0.020 0.000 0.838 44 S HN 0.184 nan 8.310 nan 0.000 0.462 45 E N 0.914 121.110 120.200 -0.007 0.000 2.106 45 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 45 E C 2.071 178.687 176.600 0.026 0.000 0.984 45 E CA 0.778 57.186 56.400 0.014 0.000 0.806 45 E CB -0.614 29.098 29.700 0.021 0.000 0.750 45 E HN 0.473 nan 8.360 nan 0.000 0.458 46 L N 1.938 123.171 121.223 0.017 0.000 2.012 46 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 46 L C 1.565 178.439 176.870 0.007 0.000 1.073 46 L CA 1.949 56.801 54.840 0.021 0.000 0.748 46 L CB -0.518 41.547 42.059 0.010 0.000 0.891 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.418 119.982 120.400 -0.001 0.000 2.117 47 D HA -0.231 4.408 4.640 -0.001 0.000 0.197 47 D C 2.136 178.435 176.300 -0.001 0.000 0.987 47 D CA 1.492 55.490 54.000 -0.003 0.000 0.829 47 D CB -0.096 40.700 40.800 -0.006 0.000 0.961 47 D HN 0.436 nan 8.370 nan 0.000 0.460 48 K N 0.690 121.092 120.400 0.002 0.000 2.097 48 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 48 K C 1.961 178.564 176.600 0.006 0.000 1.050 48 K CA 1.290 57.580 56.287 0.005 0.000 0.938 48 K CB -0.022 32.482 32.500 0.008 0.000 0.718 48 K HN 0.018 nan 8.250 nan 0.000 0.442 49 A N 1.038 123.864 122.820 0.009 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.952 179.521 177.584 -0.024 0.000 1.175 49 A CA 1.121 53.156 52.037 -0.003 0.000 0.627 49 A CB -0.285 18.712 19.000 -0.005 0.000 0.815 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 I N -1.422 119.136 120.570 -0.020 0.000 2.852 50 I HA 0.107 4.276 4.170 -0.001 0.000 0.264 50 I C 1.789 177.900 176.117 -0.009 0.000 1.179 50 I CA 1.295 62.584 61.300 -0.018 0.000 1.480 50 I CB -1.395 36.596 38.000 -0.015 0.000 1.111 50 I HN 0.519 nan 8.210 nan 0.000 0.441 51 G N 2.803 111.600 108.800 -0.006 0.000 2.149 51 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.235 51 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.235 51 G C 0.371 175.269 174.900 -0.003 0.000 1.018 51 G CA 0.492 45.590 45.100 -0.004 0.000 0.728 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -1.967 118.531 120.500 -0.003 0.000 2.733 52 R HA 0.503 4.842 4.340 -0.001 0.000 0.272 52 R C -1.179 175.119 176.300 -0.003 0.000 1.029 52 R CA -0.900 55.199 56.100 -0.003 0.000 0.888 52 R CB 0.212 30.511 30.300 -0.002 0.000 1.251 52 R HN 0.030 nan 8.270 nan 0.000 0.464 53 N N 0.559 119.257 118.700 -0.003 0.000 2.402 53 N HA 0.062 4.802 4.740 -0.001 0.000 0.252 53 N C 0.517 176.025 175.510 -0.003 0.000 1.118 53 N CA 0.241 53.288 53.050 -0.004 0.000 0.945 53 N CB 1.264 39.749 38.487 -0.004 0.000 1.147 53 N HN 0.667 nan 8.380 nan 0.000 0.495 54 T N 0.050 114.602 114.554 -0.004 0.000 3.037 54 T HA 0.064 4.413 4.350 -0.001 0.000 0.251 54 T C 0.871 175.570 174.700 -0.002 0.000 1.079 54 T CA -0.122 61.978 62.100 -0.001 0.000 1.067 54 T CB -0.091 68.778 68.868 0.001 0.000 0.948 54 T HN 0.494 nan 8.240 nan 0.000 0.496 55 N N 1.212 119.908 118.700 -0.007 0.000 2.725 55 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 55 N C 0.986 176.491 175.510 -0.008 0.000 1.103 55 N CA 1.453 54.497 53.050 -0.009 0.000 0.707 55 N CB -1.635 36.849 38.487 -0.004 0.000 1.043 55 N HN 1.182 nan 8.380 nan 0.000 0.553 56 G N -3.097 105.698 108.800 -0.009 0.000 2.159 56 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.256 56 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.256 56 G C -0.083 174.828 174.900 0.019 0.000 0.977 56 G CA 0.423 45.521 45.100 -0.004 0.000 0.652 56 G HN 0.826 nan 8.290 nan 0.000 0.531 57 V N 1.533 121.458 119.914 0.018 0.000 2.735 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.310 57 V C 0.424 176.533 176.094 0.024 0.000 1.061 57 V CA -0.346 61.971 62.300 0.027 0.000 0.913 57 V CB 1.956 33.793 31.823 0.023 0.000 1.005 57 V HN 0.747 nan 8.190 nan 0.000 0.428 58 I N 0.958 121.546 120.570 0.031 0.000 3.206 58 I HA 0.896 5.065 4.170 -0.001 0.000 0.313 58 I C 0.162 176.293 176.117 0.023 0.000 1.103 58 I CA -0.621 60.693 61.300 0.024 0.000 0.985 58 I CB 2.525 40.541 38.000 0.026 0.000 1.240 58 I HN 0.647 nan 8.210 nan 0.000 0.464 59 T N -1.340 113.225 114.554 0.018 0.000 2.912 59 T HA 0.328 4.678 4.350 -0.001 0.000 0.280 59 T C 0.762 175.474 174.700 0.020 0.000 0.989 59 T CA -0.571 61.539 62.100 0.016 0.000 0.995 59 T CB 1.772 70.647 68.868 0.012 0.000 1.077 59 T HN 0.878 nan 8.240 nan 0.000 0.531 60 K N 0.110 120.520 120.400 0.017 0.000 2.063 60 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 60 K C 1.457 178.073 176.600 0.028 0.000 1.048 60 K CA 2.007 58.306 56.287 0.019 0.000 0.928 60 K CB -0.364 32.143 32.500 0.012 0.000 0.713 60 K HN 0.601 nan 8.250 nan 0.000 0.442 61 D N 0.642 121.055 120.400 0.022 0.000 2.123 61 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 61 D C 1.743 178.062 176.300 0.031 0.000 0.992 61 D CA 1.278 55.292 54.000 0.024 0.000 0.833 61 D CB -0.101 40.707 40.800 0.013 0.000 0.954 61 D HN 0.377 nan 8.370 nan 0.000 0.455 62 E N 0.407 120.622 120.200 0.024 0.000 2.077 62 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 62 E C 2.104 178.723 176.600 0.032 0.000 0.989 62 E CA 0.991 57.403 56.400 0.020 0.000 0.800 62 E CB -0.054 29.652 29.700 0.010 0.000 0.746 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.375 124.222 122.820 0.045 0.000 1.902 63 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 63 A C 1.917 179.576 177.584 0.125 0.000 1.181 63 A CA 1.580 53.657 52.037 0.067 0.000 0.623 63 A CB -0.432 18.600 19.000 0.053 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.733 119.542 120.200 0.126 0.000 2.204 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 64 E C 2.029 178.752 176.600 0.204 0.000 0.989 64 E CA 1.256 57.781 56.400 0.208 0.000 0.824 64 E CB -0.061 29.724 29.700 0.141 0.000 0.756 64 E HN 0.671 nan 8.360 nan 0.000 0.477 65 K N 0.884 121.354 120.400 0.117 0.000 2.062 65 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 65 K C 2.003 178.663 176.600 0.101 0.000 1.051 65 K CA 0.722 57.060 56.287 0.085 0.000 0.941 65 K CB 0.046 32.570 32.500 0.039 0.000 0.719 65 K HN 0.048 nan 8.250 nan 0.000 0.440 66 L N 0.233 121.503 121.223 0.078 0.000 2.083 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 66 L C 2.365 179.384 176.870 0.248 0.000 1.083 66 L CA 0.850 55.709 54.840 0.032 0.000 0.752 66 L CB -0.493 41.459 42.059 -0.179 0.000 0.899 66 L HN 0.214 nan 8.230 nan 0.000 0.433 67 F N 1.440 121.479 119.950 0.149 0.000 2.102 67 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 67 F C 2.444 178.428 175.800 0.307 0.000 1.105 67 F CA 1.406 59.566 58.000 0.267 0.000 1.239 67 F CB -0.516 38.632 39.000 0.246 0.000 0.991 67 F HN 0.100 nan 8.300 nan 0.000 0.474 68 N N 0.529 119.370 118.700 0.236 0.000 2.104 68 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 68 N C 1.841 177.428 175.510 0.128 0.000 1.024 68 N CA 1.619 54.766 53.050 0.160 0.000 0.853 68 N CB -0.512 38.031 38.487 0.094 0.000 1.008 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.322 120.197 119.800 0.126 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.101 177.166 176.000 0.109 0.000 0.978 69 Q CA 1.077 56.938 55.803 0.097 0.000 0.844 69 Q CB -0.006 28.779 28.738 0.078 0.000 0.898 69 Q HN 0.315 nan 8.270 nan 0.000 0.426 70 D N -0.073 120.435 120.400 0.180 0.000 2.144 70 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 70 D C 1.955 178.366 176.300 0.185 0.000 0.978 70 D CA 0.762 54.873 54.000 0.185 0.000 0.833 70 D CB -0.069 40.915 40.800 0.307 0.000 0.961 70 D HN 0.028 nan 8.370 nan 0.000 0.470 71 V N 0.909 120.898 119.914 0.125 0.000 2.307 71 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 71 V C 2.118 178.191 176.094 -0.034 0.000 1.045 71 V CA 1.869 64.135 62.300 -0.056 0.000 1.024 71 V CB -0.451 31.035 31.823 -0.563 0.000 0.651 71 V HN 0.100 nan 8.190 nan 0.000 0.449 72 D N 0.225 120.628 120.400 0.005 0.000 2.104 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 72 D C 2.113 178.415 176.300 0.003 0.000 0.994 72 D CA 1.701 55.711 54.000 0.016 0.000 0.830 72 D CB -0.186 40.640 40.800 0.043 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.364 123.193 122.820 0.015 0.000 1.902 73 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 73 A C 2.369 179.941 177.584 -0.020 0.000 1.181 73 A CA 2.272 54.307 52.037 -0.003 0.000 0.623 73 A CB -1.108 17.893 19.000 0.002 0.000 0.818 73 A HN 0.340 nan 8.150 nan 0.000 0.443 74 A N -0.494 122.325 122.820 -0.001 0.000 1.877 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 74 A C 2.246 179.796 177.584 -0.058 0.000 1.186 74 A CA 1.894 53.928 52.037 -0.005 0.000 0.620 74 A CB -1.043 18.005 19.000 0.081 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N 0.198 120.069 119.914 -0.072 0.000 2.287 75 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 75 V C 2.733 178.724 176.094 -0.172 0.000 1.053 75 V CA 2.143 64.352 62.300 -0.152 0.000 1.027 75 V CB -0.823 30.936 31.823 -0.107 0.000 0.646 75 V HN 0.464 nan 8.190 nan 0.000 0.447 76 R N 0.275 120.716 120.500 -0.098 0.000 2.096 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 76 R C 2.431 178.680 176.300 -0.085 0.000 1.127 76 R CA 1.512 57.563 56.100 -0.082 0.000 0.968 76 R CB -1.163 29.109 30.300 -0.045 0.000 0.861 76 R HN 0.605 nan 8.270 nan 0.000 0.440 77 G N 0.959 109.713 108.800 -0.077 0.000 2.418 77 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G C 1.609 176.457 174.900 -0.086 0.000 1.158 77 G CA 0.409 45.469 45.100 -0.068 0.000 0.771 77 G HN 0.216 nan 8.290 nan 0.000 0.545 78 I N 0.464 120.957 120.570 -0.129 0.000 2.179 78 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 78 I C 2.585 178.603 176.117 -0.165 0.000 1.088 78 I CA 0.801 62.004 61.300 -0.161 0.000 1.357 78 I CB -0.133 37.684 38.000 -0.305 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.172 120.931 121.223 -0.200 0.000 2.275 79 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 79 L C 2.396 179.225 176.870 -0.069 0.000 1.119 79 L CA 1.011 55.768 54.840 -0.139 0.000 0.790 79 L CB -0.506 41.472 42.059 -0.136 0.000 0.919 79 L HN 0.164 nan 8.230 nan 0.000 0.443 80 R N -0.580 119.882 120.500 -0.063 0.000 2.280 80 R HA 0.064 4.403 4.340 -0.001 0.000 0.195 80 R C 0.667 176.950 176.300 -0.028 0.000 0.935 80 R CA -0.121 55.956 56.100 -0.038 0.000 1.033 80 R CB 0.052 30.330 30.300 -0.036 0.000 0.964 80 R HN 0.231 nan 8.270 nan 0.000 0.489 81 N N 0.841 119.521 118.700 -0.033 0.000 2.422 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.264 81 N C 0.464 175.970 175.510 -0.006 0.000 1.063 81 N CA 0.087 53.126 53.050 -0.019 0.000 0.959 81 N CB 1.701 40.175 38.487 -0.021 0.000 1.087 81 N HN 0.037 nan 8.380 nan 0.000 0.483 82 A N 4.348 127.168 122.820 -0.001 0.000 2.019 82 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 82 A C 1.909 179.500 177.584 0.012 0.000 1.164 82 A CA 1.449 53.489 52.037 0.005 0.000 0.644 82 A CB 0.013 19.015 19.000 0.004 0.000 0.805 82 A HN 0.695 nan 8.150 nan 0.000 0.449 83 K N -0.821 119.586 120.400 0.012 0.000 2.211 83 K HA 0.293 4.613 4.320 -0.001 0.000 0.201 83 K C 1.619 178.235 176.600 0.027 0.000 1.052 83 K CA 0.534 56.832 56.287 0.018 0.000 0.973 83 K CB -0.060 32.451 32.500 0.018 0.000 0.766 83 K HN 0.460 nan 8.250 nan 0.000 0.466 84 L N 0.064 121.301 121.223 0.024 0.000 2.253 84 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 84 L C 2.264 179.177 176.870 0.072 0.000 1.078 84 L CA 0.559 55.424 54.840 0.041 0.000 0.805 84 L CB -0.220 41.848 42.059 0.016 0.000 0.963 84 L HN 0.071 nan 8.230 nan 0.000 0.459 85 K N 0.852 121.279 120.400 0.044 0.000 2.044 85 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 85 K C -0.592 176.079 176.600 0.117 0.000 1.049 85 K CA 1.884 58.212 56.287 0.068 0.000 0.927 85 K CB -0.759 31.759 32.500 0.030 0.000 0.713 85 K HN 0.156 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.407 178.759 177.300 0.087 0.000 1.149 86 P CA 0.984 64.127 63.100 0.072 0.000 0.817 86 P CB 0.011 31.737 31.700 0.043 0.000 0.785 87 V N -1.073 118.900 119.914 0.097 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.447 178.628 176.094 0.145 0.000 1.043 87 V CA 1.697 64.059 62.300 0.103 0.000 1.014 87 V CB -1.579 30.299 31.823 0.091 0.000 0.645 87 V HN -0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.531 121.864 120.300 0.056 0.000 2.114 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.282 88 Y C 2.403 178.336 175.900 0.055 0.000 1.165 88 Y CA 2.235 60.371 58.100 0.060 0.000 1.148 88 Y CB -0.349 38.136 38.460 0.041 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.905 119.607 120.400 0.187 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 89 D C 2.404 178.723 176.300 0.031 0.000 0.980 89 D CA 1.584 55.645 54.000 0.101 0.000 0.842 89 D CB -0.429 40.437 40.800 0.110 0.000 0.948 89 D HN 0.494 nan 8.370 nan 0.000 0.472 90 S N -0.594 115.132 115.700 0.043 0.000 2.489 90 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 90 S C 1.051 175.682 174.600 0.051 0.000 0.995 90 S CA -0.043 58.183 58.200 0.043 0.000 0.934 90 S CB -0.171 63.059 63.200 0.050 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.937 124.168 121.223 0.013 0.000 2.421 91 L HA 0.366 4.705 4.340 -0.001 0.000 0.263 91 L C 0.597 177.429 176.870 -0.063 0.000 1.122 91 L CA -0.928 53.925 54.840 0.021 0.000 0.804 91 L CB 0.435 42.489 42.059 -0.008 0.000 1.150 91 L HN 0.384 nan 8.230 nan 0.000 0.457 92 D N 1.021 121.388 120.400 -0.056 0.000 2.377 92 D HA 0.080 4.719 4.640 -0.001 0.000 0.245 92 D C 0.790 176.994 176.300 -0.160 0.000 1.196 92 D CA -0.100 53.842 54.000 -0.098 0.000 0.962 92 D CB 1.386 42.124 40.800 -0.103 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.878 123.619 122.820 -0.132 0.000 1.908 93 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 93 A C 2.394 179.878 177.584 -0.166 0.000 1.181 93 A CA 1.761 53.728 52.037 -0.117 0.000 0.627 93 A CB -0.952 18.029 19.000 -0.031 0.000 0.818 93 A HN 0.454 nan 8.150 nan 0.000 0.445 94 V N -0.073 119.674 119.914 -0.277 0.000 2.295 94 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 94 V C 2.613 178.378 176.094 -0.549 0.000 1.049 94 V CA 2.293 64.251 62.300 -0.570 0.000 1.024 94 V CB -0.814 30.533 31.823 -0.794 0.000 0.648 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 R N -0.448 119.804 120.500 -0.414 0.000 2.148 95 R HA -0.058 4.281 4.340 -0.001 0.000 0.227 95 R C 2.501 178.666 176.300 -0.224 0.000 1.103 95 R CA 0.924 56.817 56.100 -0.345 0.000 0.983 95 R CB -0.300 29.888 30.300 -0.185 0.000 0.874 95 R HN 0.478 nan 8.270 nan 0.000 0.451 96 R N 0.470 120.839 120.500 -0.219 0.000 2.081 96 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 96 R C 2.314 178.580 176.300 -0.056 0.000 1.131 96 R CA 1.463 57.432 56.100 -0.218 0.000 0.960 96 R CB -0.337 29.678 30.300 -0.475 0.000 0.856 96 R HN 0.193 nan 8.270 nan 0.000 0.436 97 A N 1.074 123.832 122.820 -0.103 0.000 1.933 97 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 97 A C 2.335 179.846 177.584 -0.121 0.000 1.175 97 A CA 1.648 53.665 52.037 -0.034 0.000 0.628 97 A CB -0.558 18.518 19.000 0.125 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.570 122.049 122.820 -0.334 0.000 1.902 98 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 98 A C 2.110 179.534 177.584 -0.267 0.000 1.181 98 A CA 1.699 53.412 52.037 -0.540 0.000 0.623 98 A CB -0.556 17.540 19.000 -1.506 0.000 0.818 98 A HN 0.634 nan 8.150 nan 0.000 0.443 99 L N -0.119 121.086 121.223 -0.029 0.000 2.093 99 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 99 L C 2.160 179.108 176.870 0.130 0.000 1.085 99 L CA 1.483 56.468 54.840 0.241 0.000 0.755 99 L CB -0.354 41.914 42.059 0.347 0.000 0.904 99 L HN 0.438 nan 8.230 nan 0.000 0.435 100 I N -0.469 120.167 120.570 0.110 0.000 2.252 100 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 100 I C 2.354 178.516 176.117 0.076 0.000 1.102 100 I CA 1.240 62.590 61.300 0.085 0.000 1.385 100 I CB -0.626 37.412 38.000 0.062 0.000 1.064 100 I HN 0.415 nan 8.210 nan 0.000 0.414 101 N N 1.515 120.238 118.700 0.038 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 101 N C 1.960 177.543 175.510 0.121 0.000 1.031 101 N CA 1.837 54.925 53.050 0.064 0.000 0.852 101 N CB -0.118 38.396 38.487 0.045 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.062 119.564 119.600 0.042 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.201 178.458 176.300 -0.072 0.000 1.065 102 M CA 1.049 56.285 55.300 -0.106 0.000 1.114 102 M CB -0.120 32.298 32.600 -0.304 0.000 1.361 102 M HN -0.042 nan 8.290 nan 0.000 0.408 103 V N -0.222 119.690 119.914 -0.004 0.000 2.427 103 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 103 V C 2.090 178.222 176.094 0.063 0.000 1.051 103 V CA 1.737 64.038 62.300 0.002 0.000 1.048 103 V CB -0.754 31.072 31.823 0.005 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.659 120.600 119.950 -0.016 0.000 2.126 104 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 104 F C 2.537 178.359 175.800 0.037 0.000 1.096 104 F CA 2.370 60.382 58.000 0.019 0.000 1.255 104 F CB -0.179 38.849 39.000 0.046 0.000 0.997 104 F HN 0.130 nan 8.300 nan 0.000 0.479 105 Q N 0.082 120.063 119.800 0.302 0.000 2.020 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 1.881 177.932 176.000 0.085 0.000 0.974 105 Q CA 2.002 57.940 55.803 0.225 0.000 0.829 105 Q CB -0.086 28.811 28.738 0.265 0.000 0.894 105 Q HN 0.608 nan 8.270 nan 0.000 0.433 106 M N -2.183 117.426 119.600 0.015 0.000 2.347 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.302 106 M C 0.360 176.644 176.300 -0.027 0.000 1.051 106 M CA 0.357 55.655 55.300 -0.004 0.000 0.988 106 M CB 1.301 33.886 32.600 -0.025 0.000 1.475 106 M HN 0.130 nan 8.290 nan 0.000 0.530 107 G N 2.095 110.867 108.800 -0.047 0.000 2.755 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G C 0.020 174.893 174.900 -0.044 0.000 1.427 107 G CA 0.122 45.190 45.100 -0.054 0.000 0.873 107 G HN 0.621 nan 8.290 nan 0.000 0.580 108 E N -0.354 119.822 120.200 -0.041 0.000 2.085 108 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 108 E C 2.463 179.053 176.600 -0.016 0.000 0.994 108 E CA 2.144 58.524 56.400 -0.033 0.000 0.801 108 E CB -0.264 29.415 29.700 -0.035 0.000 0.743 108 E HN 0.646 nan 8.360 nan 0.000 0.453 109 T N 0.009 114.557 114.554 -0.010 0.000 2.708 109 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 109 T C 1.770 176.490 174.700 0.032 0.000 1.037 109 T CA 1.289 63.393 62.100 0.007 0.000 1.146 109 T CB -0.729 68.141 68.868 0.003 0.000 0.865 109 T HN 0.417 nan 8.240 nan 0.000 0.435 110 G N 1.168 109.987 108.800 0.033 0.000 2.446 110 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G C 1.706 176.685 174.900 0.131 0.000 1.168 110 G CA 1.033 46.182 45.100 0.082 0.000 0.771 110 G HN 0.448 nan 8.290 nan 0.000 0.551 111 V N 1.533 121.443 119.914 -0.007 0.000 2.427 111 V HA -0.065 4.055 4.120 -0.001 0.000 0.248 111 V C 3.285 179.413 176.094 0.056 0.000 1.051 111 V CA 1.771 64.007 62.300 -0.106 0.000 1.048 111 V CB -0.803 30.903 31.823 -0.196 0.000 0.666 111 V HN 0.467 nan 8.190 nan 0.000 0.456 112 A N 0.696 123.546 122.820 0.050 0.000 2.070 112 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 112 A C 2.295 179.937 177.584 0.096 0.000 1.159 112 A CA 1.615 53.686 52.037 0.058 0.000 0.656 112 A CB -0.917 18.101 19.000 0.030 0.000 0.800 112 A HN 0.551 nan 8.150 nan 0.000 0.453 113 G N -1.675 107.212 108.800 0.146 0.000 2.534 113 G HA2 0.017 3.977 3.960 -0.001 0.000 0.217 113 G HA3 0.017 3.977 3.960 -0.001 0.000 0.217 113 G C 0.485 175.459 174.900 0.124 0.000 1.128 113 G CA 0.128 45.300 45.100 0.121 0.000 0.784 113 G HN 0.389 nan 8.290 nan 0.000 0.542 114 F N 2.390 122.320 119.950 -0.034 0.000 2.783 114 F HA 0.216 4.741 4.527 -0.002 0.000 0.338 114 F C 2.073 177.851 175.800 -0.035 0.000 1.178 114 F CA -0.476 57.504 58.000 -0.034 0.000 1.343 114 F CB -0.809 38.155 39.000 -0.060 0.000 1.496 114 F HN -0.068 nan 8.300 nan 0.000 0.583 115 T N -0.270 114.332 114.554 0.078 0.000 2.620 115 T HA -0.300 4.049 4.350 -0.001 0.000 0.267 115 T C 2.028 176.742 174.700 0.024 0.000 1.044 115 T CA 2.069 64.192 62.100 0.038 0.000 1.161 115 T CB -0.105 68.768 68.868 0.008 0.000 0.862 115 T HN 0.363 nan 8.240 nan 0.000 0.438 116 N N 0.796 119.501 118.700 0.008 0.000 2.188 116 N HA -0.010 4.730 4.740 -0.001 0.000 0.184 116 N C 2.203 177.717 175.510 0.007 0.000 1.018 116 N CA 1.055 54.103 53.050 -0.003 0.000 0.858 116 N CB -0.489 37.987 38.487 -0.017 0.000 0.989 116 N HN 0.318 nan 8.380 nan 0.000 0.426 117 S N 1.415 117.142 115.700 0.045 0.000 2.383 117 S HA 0.061 4.531 4.470 -0.001 0.000 0.227 117 S C 2.181 176.769 174.600 -0.019 0.000 1.026 117 S CA 0.500 58.722 58.200 0.038 0.000 0.981 117 S CB -0.224 63.058 63.200 0.136 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.132 122.359 121.223 0.008 0.000 2.083 118 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 118 L C 2.745 179.598 176.870 -0.028 0.000 1.083 118 L CA 1.303 56.131 54.840 -0.019 0.000 0.752 118 L CB -0.448 41.619 42.059 0.014 0.000 0.899 118 L HN 0.255 nan 8.230 nan 0.000 0.433 119 R N 0.277 120.763 120.500 -0.023 0.000 2.075 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 119 R C 2.316 178.575 176.300 -0.068 0.000 1.126 119 R CA 1.413 57.491 56.100 -0.037 0.000 0.963 119 R CB -0.120 30.162 30.300 -0.030 0.000 0.858 119 R HN 0.280 nan 8.270 nan 0.000 0.435 120 M N 0.355 119.912 119.600 -0.071 0.000 2.175 120 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 120 M C 2.166 178.369 176.300 -0.161 0.000 1.063 120 M CA 1.434 56.670 55.300 -0.108 0.000 1.119 120 M CB -0.086 32.468 32.600 -0.077 0.000 1.377 120 M HN 0.179 nan 8.290 nan 0.000 0.415 121 L N -0.408 120.749 121.223 -0.111 0.000 2.056 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 121 L C 2.612 179.416 176.870 -0.111 0.000 1.078 121 L CA 1.390 56.191 54.840 -0.065 0.000 0.749 121 L CB -0.643 41.391 42.059 -0.042 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N -0.078 119.676 119.800 -0.077 0.000 2.170 122 Q HA -0.235 4.105 4.340 -0.001 0.000 0.203 122 Q C 1.986 177.908 176.000 -0.129 0.000 0.976 122 Q CA 1.375 57.142 55.803 -0.060 0.000 0.858 122 Q CB 0.117 28.838 28.738 -0.029 0.000 0.907 122 Q HN 0.532 nan 8.270 nan 0.000 0.433 123 Q N -0.258 119.428 119.800 -0.191 0.000 2.403 123 Q HA 0.017 4.357 4.340 -0.001 0.000 0.203 123 Q C -0.425 175.348 176.000 -0.378 0.000 0.932 123 Q CA 0.255 55.926 55.803 -0.219 0.000 0.945 123 Q CB 0.487 29.117 28.738 -0.179 0.000 1.045 123 Q HN 0.232 nan 8.270 nan 0.000 0.511 124 K N 0.217 120.224 120.400 -0.655 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 124 K C -0.648 175.165 176.600 -1.313 0.000 1.164 124 K CA 0.521 55.995 56.287 -1.355 0.000 0.816 124 K CB -1.372 30.640 32.500 -0.813 0.000 1.256 124 K HN 0.229 nan 8.250 nan 0.000 0.497 125 R N 0.410 120.435 120.500 -0.792 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.001 0.000 0.241 125 R C 0.699 176.851 176.300 -0.246 0.000 1.421 125 R CA -0.351 55.489 56.100 -0.433 0.000 1.444 125 R CB -0.179 29.980 30.300 -0.236 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.782 122.083 121.300 0.002 0.000 2.333 126 W HA -0.201 4.459 4.660 0.000 0.000 0.316 126 W C 1.292 177.823 176.519 0.021 0.000 1.215 126 W CA 0.490 57.845 57.345 0.017 0.000 1.278 126 W CB -0.097 29.383 29.460 0.033 0.000 1.154 126 W HN 0.369 nan 8.180 nan 0.000 0.486 127 D N 0.321 120.849 120.400 0.214 0.000 2.097 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 127 D C 1.811 178.158 176.300 0.079 0.000 0.989 127 D CA 1.709 55.786 54.000 0.128 0.000 0.827 127 D CB -0.557 40.296 40.800 0.088 0.000 0.966 127 D HN 0.293 nan 8.370 nan 0.000 0.456 128 E N 0.452 120.676 120.200 0.040 0.000 2.072 128 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 128 E C 2.091 178.706 176.600 0.025 0.000 0.985 128 E CA 1.008 57.416 56.400 0.014 0.000 0.801 128 E CB -0.094 29.594 29.700 -0.021 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 0.978 123.822 122.820 0.040 0.000 1.933 129 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 129 A C 2.326 179.957 177.584 0.079 0.000 1.175 129 A CA 1.617 53.679 52.037 0.041 0.000 0.628 129 A CB -0.467 18.557 19.000 0.040 0.000 0.814 129 A HN 0.123 nan 8.150 nan 0.000 0.444 130 S N -0.508 115.263 115.700 0.118 0.000 2.382 130 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 130 S C 1.873 176.513 174.600 0.067 0.000 1.027 130 S CA 1.407 59.685 58.200 0.131 0.000 0.991 130 S CB -0.392 62.895 63.200 0.146 0.000 0.823 130 S HN 0.352 nan 8.310 nan 0.000 0.469 131 V N 2.924 122.860 119.914 0.036 0.000 2.358 131 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 131 V C 2.403 178.489 176.094 -0.014 0.000 1.047 131 V CA 1.606 63.900 62.300 -0.010 0.000 1.035 131 V CB -0.663 31.155 31.823 -0.009 0.000 0.658 131 V HN 0.568 nan 8.190 nan 0.000 0.452 132 N N 0.261 118.972 118.700 0.019 0.000 2.188 132 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 132 N C 1.894 177.458 175.510 0.091 0.000 1.018 132 N CA 1.306 54.373 53.050 0.028 0.000 0.858 132 N CB -0.059 38.444 38.487 0.027 0.000 0.989 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.832 122.155 121.223 0.167 0.000 2.131 133 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 133 L C 2.452 179.529 176.870 0.344 0.000 1.092 133 L CA 1.211 56.276 54.840 0.376 0.000 0.759 133 L CB -0.362 41.959 42.059 0.437 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.502 122.327 122.820 0.016 0.000 2.168 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 134 A C 1.216 178.653 177.584 -0.244 0.000 1.152 134 A CA 0.651 52.430 52.037 -0.429 0.000 0.716 134 A CB -0.257 18.192 19.000 -0.919 0.000 0.794 134 A HN 0.277 nan 8.150 nan 0.000 0.465 135 K N 1.801 122.172 120.400 -0.048 0.000 2.518 135 K HA 0.262 4.581 4.320 -0.001 0.000 0.244 135 K C -0.618 176.010 176.600 0.047 0.000 1.232 135 K CA 0.187 56.467 56.287 -0.012 0.000 1.189 135 K CB -0.090 32.393 32.500 -0.029 0.000 1.737 135 K HN 0.477 nan 8.250 nan 0.000 0.333 136 S N -1.058 114.734 115.700 0.153 0.000 2.570 136 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 136 S C 0.546 175.304 174.600 0.264 0.000 1.149 136 S CA -1.176 57.138 58.200 0.189 0.000 0.837 136 S CB 2.038 65.470 63.200 0.386 0.000 1.124 136 S HN 0.484 nan 8.310 nan 0.000 0.465 137 R N -0.177 120.454 120.500 0.219 0.000 2.105 137 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 137 R C 1.867 178.354 176.300 0.311 0.000 1.135 137 R CA 2.076 58.305 56.100 0.215 0.000 0.967 137 R CB -0.489 29.916 30.300 0.174 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.442 138 W N 0.671 122.107 121.300 0.227 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.889 178.536 176.519 0.214 0.000 1.241 138 W CA 2.058 59.549 57.345 0.243 0.000 1.264 138 W CB -1.043 28.637 29.460 0.366 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.381 121.719 120.300 0.064 0.000 2.200 139 Y HA -0.216 4.334 4.550 -0.001 0.000 0.290 139 Y C 2.175 178.001 175.900 -0.123 0.000 1.137 139 Y CA 2.710 60.668 58.100 -0.236 0.000 1.163 139 Y CB -0.915 37.505 38.460 -0.068 0.000 0.988 139 Y HN 0.028 nan 8.280 nan 0.000 0.518 140 N N -0.735 118.028 118.700 0.106 0.000 2.270 140 N HA -0.152 4.587 4.740 -0.001 0.000 0.181 140 N C 1.630 177.103 175.510 -0.060 0.000 1.016 140 N CA 1.127 54.189 53.050 0.020 0.000 0.870 140 N CB -0.020 38.533 38.487 0.110 0.000 0.979 140 N HN 0.333 nan 8.380 nan 0.000 0.431 141 Q N -0.445 119.340 119.800 -0.025 0.000 2.123 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.196 141 Q C 0.453 176.405 176.000 -0.080 0.000 0.958 141 Q CA 1.059 56.849 55.803 -0.022 0.000 0.841 141 Q CB -0.028 28.741 28.738 0.051 0.000 0.915 141 Q HN 0.404 nan 8.270 nan 0.000 0.455 142 T N -1.507 112.956 114.554 -0.152 0.000 3.401 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.341 142 T C -2.306 172.166 174.700 -0.380 0.000 1.674 142 T CA -1.592 60.395 62.100 -0.188 0.000 1.600 142 T CB 1.351 70.174 68.868 -0.074 0.000 0.974 142 T HN -0.086 nan 8.240 nan 0.000 0.672 143 P HA -0.062 nan 4.420 nan 0.000 0.217 143 P C 1.201 178.219 177.300 -0.470 0.000 1.150 143 P CA 0.964 63.658 63.100 -0.677 0.000 0.832 143 P CB 0.241 31.568 31.700 -0.621 0.000 0.787 144 N N -0.098 118.432 118.700 -0.284 0.000 2.142 144 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 144 N C 2.009 177.411 175.510 -0.181 0.000 1.023 144 N CA 0.864 53.793 53.050 -0.200 0.000 0.852 144 N CB -0.683 37.721 38.487 -0.139 0.000 0.998 144 N HN 0.180 nan 8.380 nan 0.000 0.424 145 R N 0.993 121.400 120.500 -0.156 0.000 2.066 145 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 145 R C 2.040 178.273 176.300 -0.111 0.000 1.131 145 R CA 1.330 57.386 56.100 -0.073 0.000 0.955 145 R CB -0.213 30.102 30.300 0.024 0.000 0.851 145 R HN 0.147 nan 8.270 nan 0.000 0.432 146 A N 1.514 124.095 122.820 -0.398 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 146 A C 2.031 179.464 177.584 -0.251 0.000 1.186 146 A CA 1.818 53.398 52.037 -0.761 0.000 0.624 146 A CB -0.430 17.754 19.000 -1.361 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.444 147 K N -0.743 119.561 120.400 -0.161 0.000 2.063 147 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 147 K C 2.337 178.935 176.600 -0.003 0.000 1.048 147 K CA 1.543 57.830 56.287 -0.001 0.000 0.928 147 K CB -0.214 32.268 32.500 -0.029 0.000 0.713 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.420 120.879 120.500 -0.069 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.354 178.701 176.300 0.078 0.000 1.134 148 R CA 1.312 57.338 56.100 -0.123 0.000 0.952 148 R CB -0.461 29.602 30.300 -0.395 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.428 121.454 119.914 0.186 0.000 2.307 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 149 V C 2.297 178.535 176.094 0.240 0.000 1.045 149 V CA 1.638 64.090 62.300 0.254 0.000 1.024 149 V CB -0.370 31.731 31.823 0.464 0.000 0.651 149 V HN 0.268 nan 8.190 nan 0.000 0.449 150 I N 0.071 120.846 120.570 0.341 0.000 2.208 150 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 150 I C 2.519 178.782 176.117 0.243 0.000 1.097 150 I CA 1.923 63.455 61.300 0.388 0.000 1.363 150 I CB -0.620 37.559 38.000 0.298 0.000 1.051 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N -0.114 114.519 114.554 0.132 0.000 2.833 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 151 T C 1.866 176.575 174.700 0.015 0.000 1.054 151 T CA 1.845 63.985 62.100 0.067 0.000 1.135 151 T CB -0.279 68.608 68.868 0.030 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.594 116.142 114.554 -0.010 0.000 2.746 152 T HA -0.020 4.330 4.350 -0.001 0.000 0.267 152 T C 1.525 176.077 174.700 -0.247 0.000 1.039 152 T CA 0.966 62.964 62.100 -0.171 0.000 1.142 152 T CB -0.425 68.316 68.868 -0.211 0.000 0.866 152 T HN 0.281 nan 8.240 nan 0.000 0.444 153 F N 1.237 121.131 119.950 -0.092 0.000 2.146 153 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 153 F C 2.584 178.250 175.800 -0.224 0.000 1.096 153 F CA 0.649 58.566 58.000 -0.139 0.000 1.275 153 F CB -0.408 38.621 39.000 0.049 0.000 1.008 153 F HN -0.033 nan 8.300 nan 0.000 0.480 154 R N -0.098 120.472 120.500 0.116 0.000 2.081 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 154 R C 2.167 178.398 176.300 -0.115 0.000 1.131 154 R CA 2.091 58.234 56.100 0.073 0.000 0.960 154 R CB -0.400 29.966 30.300 0.109 0.000 0.856 154 R HN 0.421 nan 8.270 nan 0.000 0.436 155 T N -4.517 109.941 114.554 -0.160 0.000 3.037 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 155 T C 1.285 175.802 174.700 -0.306 0.000 1.073 155 T CA 0.576 62.563 62.100 -0.189 0.000 1.091 155 T CB 0.629 69.434 68.868 -0.105 0.000 0.935 155 T HN 0.389 nan 8.240 nan 0.000 0.488 156 G N 1.790 110.343 108.800 -0.413 0.000 2.160 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.251 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.251 156 G C 0.239 174.897 174.900 -0.403 0.000 1.008 156 G CA 0.857 45.681 45.100 -0.460 0.000 0.724 156 G HN 1.276 nan 8.290 nan 0.000 0.514 157 T N -4.702 109.640 114.554 -0.353 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.368 174.880 174.700 -0.313 0.000 1.063 157 T CA -0.518 61.401 62.100 -0.301 0.000 1.010 157 T CB 1.343 70.147 68.868 -0.107 0.000 1.214 157 T HN 0.299 nan 8.240 nan 0.000 0.533 158 W N 0.277 121.577 121.300 -0.000 0.000 3.325 158 W HA 0.248 4.907 4.660 -0.001 0.000 0.370 158 W C 0.886 177.465 176.519 0.100 0.000 1.169 158 W CA -0.604 56.778 57.345 0.062 0.000 1.874 158 W CB 0.096 29.573 29.460 0.027 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.913 121.438 120.400 0.207 0.000 2.158 159 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 159 D C 2.200 178.568 176.300 0.113 0.000 0.995 159 D CA 1.728 55.810 54.000 0.137 0.000 0.846 159 D CB -0.496 40.341 40.800 0.062 0.000 0.941 159 D HN 0.209 nan 8.370 nan 0.000 0.456 160 A N -0.657 122.220 122.820 0.096 0.000 2.168 160 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 160 A C 1.296 178.751 177.584 -0.214 0.000 1.152 160 A CA 0.711 52.701 52.037 -0.079 0.000 0.716 160 A CB -0.502 18.399 19.000 -0.166 0.000 0.794 160 A HN 0.277 nan 8.150 nan 0.000 0.465 161 Y N -0.318 120.048 120.300 0.109 0.000 2.449 161 Y HA 0.237 4.786 4.550 -0.001 0.000 0.254 161 Y C 0.919 176.845 175.900 0.043 0.000 1.140 161 Y CA 0.053 58.203 58.100 0.083 0.000 1.272 161 Y CB 0.339 38.869 38.460 0.117 0.000 1.114 161 Y HN 0.143 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543