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 1hnx_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N 0.282 120.785 120.500 0.005 0.000 2.127 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.217 3 R C 1.814 178.117 176.300 0.005 0.000 1.074 3 R CA 1.335 57.439 56.100 0.006 0.000 0.991 3 R CB 0.097 30.399 30.300 0.004 0.000 0.895 3 R HN 0.756 nan 8.270 nan 0.000 0.450 4 R N 0.013 120.515 120.500 0.004 0.000 1.654 4 R HA 0.192 4.532 4.340 -0.000 0.000 0.124 4 R C 0.561 176.863 176.300 0.004 0.000 1.833 4 R CA -0.310 55.792 56.100 0.004 0.000 1.809 4 R CB -0.417 29.884 30.300 0.002 0.000 1.113 4 R HN -0.005 nan 8.270 nan 0.000 0.531 5 R N 1.303 121.805 120.500 0.003 0.000 2.919 5 R HA -0.078 4.262 4.340 -0.000 0.000 0.271 5 R C 0.757 177.059 176.300 0.003 0.000 0.995 5 R CA 0.486 56.588 56.100 0.003 0.000 1.158 5 R CB 0.147 30.448 30.300 0.001 0.000 1.071 5 R HN 0.297 nan 8.270 nan 0.000 0.476 6 R N 1.012 121.514 120.500 0.003 0.000 3.534 6 R HA 0.169 4.509 4.340 -0.000 0.000 0.312 6 R C -0.760 175.540 176.300 -0.000 0.000 1.419 6 R CA 0.110 56.211 56.100 0.003 0.000 1.262 6 R CB -0.090 30.212 30.300 0.004 0.000 1.437 6 R HN 0.769 nan 8.270 nan 0.000 0.627 7 A N 2.463 125.282 122.820 -0.002 0.000 1.596 7 A HA -0.229 4.091 4.320 -0.000 0.000 0.331 7 A C -0.047 177.534 177.584 -0.006 0.000 0.991 7 A CA 0.927 52.961 52.037 -0.004 0.000 1.487 7 A CB -0.492 18.504 19.000 -0.006 0.000 0.709 7 A HN 0.714 nan 8.150 nan 0.000 0.181 8 E N 1.384 121.581 120.200 -0.005 0.000 2.392 8 E HA 0.491 4.841 4.350 -0.000 0.000 0.256 8 E C -0.028 176.567 176.600 -0.008 0.000 1.145 8 E CA -0.604 55.793 56.400 -0.006 0.000 0.929 8 E CB 0.255 29.953 29.700 -0.004 0.000 0.998 8 E HN 0.547 nan 8.360 nan 0.000 0.442 9 V N 2.023 121.931 119.914 -0.009 0.000 2.432 9 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 9 V C 0.571 176.659 176.094 -0.010 0.000 1.043 9 V CA -0.692 61.601 62.300 -0.012 0.000 0.925 9 V CB 0.518 32.333 31.823 -0.014 0.000 0.985 9 V HN 0.517 nan 8.190 nan 0.000 0.466 10 R N 3.295 123.788 120.500 -0.011 0.000 2.480 10 R HA 0.064 4.404 4.340 -0.000 0.000 0.303 10 R C -0.225 176.071 176.300 -0.007 0.000 0.985 10 R CA -0.126 55.968 56.100 -0.009 0.000 1.051 10 R CB 0.165 30.458 30.300 -0.012 0.000 0.935 10 R HN 0.568 nan 8.270 nan 0.000 0.410 11 Q N 3.407 123.205 119.800 -0.003 0.000 2.490 11 Q HA 0.159 4.499 4.340 -0.000 0.000 0.226 11 Q C -0.864 175.137 176.000 0.003 0.000 1.132 11 Q CA -0.349 55.455 55.803 0.000 0.000 0.928 11 Q CB 0.491 29.231 28.738 0.003 0.000 1.299 11 Q HN 0.313 nan 8.270 nan 0.000 0.528 12 L N 1.474 122.698 121.223 0.001 0.000 2.529 12 L HA -0.040 4.300 4.340 -0.000 0.000 0.287 12 L C 0.751 177.628 176.870 0.012 0.000 1.241 12 L CA 0.570 55.412 54.840 0.003 0.000 0.857 12 L CB 0.152 42.210 42.059 -0.001 0.000 1.113 12 L HN 0.345 nan 8.230 nan 0.000 0.504 13 Q N 4.112 123.921 119.800 0.015 0.000 2.296 13 Q HA 0.239 4.579 4.340 -0.000 0.000 0.262 13 Q C -1.940 174.082 176.000 0.035 0.000 0.981 13 Q CA -1.683 54.134 55.803 0.024 0.000 0.905 13 Q CB 0.611 29.363 28.738 0.024 0.000 1.186 13 Q HN 0.404 nan 8.270 nan 0.000 0.399 14 P HA -0.164 nan 4.420 nan 0.000 0.272 14 P C -0.181 177.170 177.300 0.086 0.000 1.239 14 P CA -0.098 63.039 63.100 0.062 0.000 0.807 14 P CB 0.626 32.363 31.700 0.062 0.000 0.951 15 D N -0.247 120.227 120.400 0.123 0.000 2.414 15 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 15 D C 1.044 177.448 176.300 0.174 0.000 1.129 15 D CA -0.117 53.996 54.000 0.189 0.000 0.885 15 D CB 0.237 41.211 40.800 0.290 0.000 1.198 15 D HN 0.093 nan 8.370 nan 0.000 0.437 16 L N 3.412 124.752 121.223 0.194 0.000 2.627 16 L HA 0.037 4.377 4.340 -0.000 0.000 0.233 16 L C 0.990 177.890 176.870 0.050 0.000 1.144 16 L CA 0.373 55.277 54.840 0.107 0.000 0.892 16 L CB -0.533 41.585 42.059 0.098 0.000 1.039 16 L HN 0.351 nan 8.230 nan 0.000 0.442 17 V N -2.854 117.136 119.914 0.126 0.000 3.658 17 V HA -0.022 4.098 4.120 -0.000 0.000 0.197 17 V C 1.324 177.385 176.094 -0.055 0.000 1.295 17 V CA 0.057 62.340 62.300 -0.029 0.000 1.298 17 V CB -0.220 31.553 31.823 -0.083 0.000 1.347 17 V HN 0.043 nan 8.190 nan 0.000 0.548 18 Y N 1.814 122.180 120.300 0.110 0.000 2.466 18 Y HA 0.489 5.039 4.550 -0.000 0.000 0.272 18 Y C 1.983 177.930 175.900 0.079 0.000 1.169 18 Y CA 0.288 58.444 58.100 0.093 0.000 1.285 18 Y CB -0.444 38.092 38.460 0.126 0.000 1.078 18 Y HN 0.426 nan 8.280 nan 0.000 0.523 19 G N 0.532 109.467 108.800 0.225 0.000 2.187 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 19 G C -0.082 174.904 174.900 0.143 0.000 1.000 19 G CA 0.591 45.778 45.100 0.145 0.000 0.718 19 G HN 0.398 nan 8.290 nan 0.000 0.519 20 D N -0.405 120.103 120.400 0.181 0.000 2.225 20 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 20 D C 1.932 178.289 176.300 0.095 0.000 1.052 20 D CA 0.130 54.210 54.000 0.132 0.000 0.909 20 D CB 1.842 42.726 40.800 0.141 0.000 1.186 20 D HN 0.427 nan 8.370 nan 0.000 0.431 21 V N 2.766 122.724 119.914 0.072 0.000 2.346 21 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 21 V C 2.406 178.527 176.094 0.044 0.000 1.037 21 V CA 0.796 63.127 62.300 0.050 0.000 1.029 21 V CB -0.876 30.971 31.823 0.039 0.000 0.663 21 V HN 0.522 nan 8.190 nan 0.000 0.454 22 L N 0.399 121.662 121.223 0.068 0.000 2.189 22 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 22 L C 2.379 179.308 176.870 0.098 0.000 1.097 22 L CA 2.003 56.905 54.840 0.102 0.000 0.764 22 L CB -0.566 41.583 42.059 0.150 0.000 0.900 22 L HN 0.226 nan 8.230 nan 0.000 0.436 23 V N -0.894 119.015 119.914 -0.009 0.000 2.270 23 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 23 V C 2.442 178.398 176.094 -0.229 0.000 1.043 23 V CA 2.171 64.307 62.300 -0.273 0.000 1.014 23 V CB -1.011 30.686 31.823 -0.211 0.000 0.645 23 V HN 0.581 nan 8.190 nan 0.000 0.447 24 T N 0.738 115.239 114.554 -0.088 0.000 2.665 24 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 24 T C 2.051 176.699 174.700 -0.088 0.000 1.035 24 T CA 1.770 63.826 62.100 -0.074 0.000 1.151 24 T CB -0.670 68.189 68.868 -0.015 0.000 0.862 24 T HN 0.567 nan 8.240 nan 0.000 0.438 25 A N 1.780 124.578 122.820 -0.036 0.000 1.852 25 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 25 A C 2.027 179.595 177.584 -0.027 0.000 1.215 25 A CA 2.130 54.158 52.037 -0.016 0.000 0.641 25 A CB -1.384 17.634 19.000 0.030 0.000 0.838 25 A HN 0.436 nan 8.150 nan 0.000 0.450 26 F N 0.787 120.646 119.950 -0.151 0.000 2.091 26 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 26 F C 2.080 177.701 175.800 -0.298 0.000 1.103 26 F CA 1.937 59.823 58.000 -0.190 0.000 1.228 26 F CB -0.327 38.560 39.000 -0.188 0.000 0.984 26 F HN 0.236 nan 8.300 nan 0.000 0.477 27 I N 0.257 120.573 120.570 -0.423 0.000 2.264 27 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 27 I C 2.056 177.983 176.117 -0.316 0.000 1.111 27 I CA 1.304 62.334 61.300 -0.450 0.000 1.382 27 I CB -0.746 37.043 38.000 -0.352 0.000 1.060 27 I HN 0.247 nan 8.210 nan 0.000 0.418 28 N N 1.039 119.604 118.700 -0.226 0.000 2.120 28 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 28 N C 1.796 177.196 175.510 -0.183 0.000 1.024 28 N CA 1.065 54.018 53.050 -0.161 0.000 0.852 28 N CB -0.212 38.211 38.487 -0.106 0.000 1.003 28 N HN 0.276 nan 8.380 nan 0.000 0.424 29 K N 1.249 121.510 120.400 -0.232 0.000 2.209 29 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 29 K C 2.025 178.467 176.600 -0.263 0.000 1.048 29 K CA 0.391 56.544 56.287 -0.223 0.000 0.940 29 K CB -0.219 32.144 32.500 -0.227 0.000 0.729 29 K HN 0.316 nan 8.250 nan 0.000 0.451 30 I N 0.630 120.977 120.570 -0.373 0.000 2.500 30 I HA -0.110 4.060 4.170 -0.000 0.000 0.252 30 I C 1.604 177.612 176.117 -0.181 0.000 1.142 30 I CA 0.042 61.152 61.300 -0.316 0.000 1.451 30 I CB -0.090 37.668 38.000 -0.403 0.000 1.093 30 I HN 0.156 nan 8.210 nan 0.000 0.430 31 M N 2.937 122.440 119.600 -0.162 0.000 2.245 31 M HA 0.189 4.669 4.480 -0.000 0.000 0.330 31 M C -0.134 176.119 176.300 -0.079 0.000 1.098 31 M CA 0.445 55.684 55.300 -0.101 0.000 1.172 31 M CB 0.496 33.044 32.600 -0.088 0.000 1.467 31 M HN 0.109 nan 8.290 nan 0.000 0.454 32 R N 1.755 122.222 120.500 -0.055 0.000 2.584 32 R HA 0.405 4.745 4.340 -0.000 0.000 0.276 32 R C -1.392 174.890 176.300 -0.030 0.000 1.046 32 R CA -0.715 55.359 56.100 -0.042 0.000 0.906 32 R CB 0.871 31.148 30.300 -0.038 0.000 1.215 32 R HN 0.818 nan 8.270 nan 0.000 0.449 33 D N 1.238 121.622 120.400 -0.026 0.000 2.945 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.225 33 D C 0.954 177.243 176.300 -0.018 0.000 1.158 33 D CA 2.045 56.034 54.000 -0.019 0.000 0.805 33 D CB -1.355 39.436 40.800 -0.015 0.000 1.098 33 D HN 1.174 nan 8.370 nan 0.000 0.426 34 G N -0.206 108.580 108.800 -0.023 0.000 2.187 34 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.261 34 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.261 34 G C 0.421 175.312 174.900 -0.016 0.000 1.000 34 G CA 0.736 45.824 45.100 -0.020 0.000 0.718 34 G HN 0.517 nan 8.290 nan 0.000 0.519 35 K N 0.337 120.727 120.400 -0.017 0.000 3.216 35 K HA 0.201 4.521 4.320 -0.000 0.000 0.277 35 K C 1.733 178.326 176.600 -0.011 0.000 1.246 35 K CA 0.186 56.467 56.287 -0.010 0.000 1.227 35 K CB 0.258 32.752 32.500 -0.009 0.000 1.487 35 K HN 0.396 nan 8.250 nan 0.000 0.341 36 K N 1.358 121.751 120.400 -0.012 0.000 2.293 36 K HA -0.274 4.046 4.320 -0.000 0.000 0.204 36 K C 1.527 178.131 176.600 0.007 0.000 1.045 36 K CA 1.317 57.596 56.287 -0.013 0.000 0.933 36 K CB 0.041 32.537 32.500 -0.008 0.000 0.736 36 K HN 0.365 nan 8.250 nan 0.000 0.463 37 N N 0.651 119.362 118.700 0.020 0.000 2.109 37 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 37 N C 1.938 177.474 175.510 0.044 0.000 1.034 37 N CA 1.105 54.181 53.050 0.043 0.000 0.846 37 N CB -0.093 38.416 38.487 0.037 0.000 1.010 37 N HN 0.170 nan 8.380 nan 0.000 0.425 38 L N 1.821 123.058 121.223 0.023 0.000 2.043 38 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 38 L C 2.245 179.122 176.870 0.011 0.000 1.075 38 L CA 2.033 56.885 54.840 0.019 0.000 0.752 38 L CB -1.300 40.762 42.059 0.005 0.000 0.891 38 L HN 0.176 nan 8.230 nan 0.000 0.432 39 A N -0.133 122.680 122.820 -0.011 0.000 1.865 39 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 39 A C 2.518 180.080 177.584 -0.037 0.000 1.191 39 A CA 2.429 54.438 52.037 -0.047 0.000 0.623 39 A CB -1.395 17.555 19.000 -0.082 0.000 0.826 39 A HN 0.660 nan 8.150 nan 0.000 0.444 40 A N -0.465 122.349 122.820 -0.011 0.000 1.883 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 40 A C 2.226 179.864 177.584 0.091 0.000 1.186 40 A CA 1.715 53.742 52.037 -0.016 0.000 0.624 40 A CB -0.560 18.545 19.000 0.175 0.000 0.822 40 A HN 0.561 nan 8.150 nan 0.000 0.444 41 R N -0.578 120.020 120.500 0.163 0.000 2.171 41 R HA -0.191 4.149 4.340 -0.000 0.000 0.226 41 R C 2.057 178.429 176.300 0.120 0.000 1.113 41 R CA 2.009 58.214 56.100 0.176 0.000 0.887 41 R CB -0.852 29.507 30.300 0.098 0.000 0.830 41 R HN 0.581 nan 8.270 nan 0.000 0.432 42 I N 0.052 120.662 120.570 0.066 0.000 2.203 42 I HA -0.433 3.737 4.170 -0.000 0.000 0.237 42 I C 2.405 178.565 176.117 0.071 0.000 0.993 42 I CA 2.038 63.368 61.300 0.051 0.000 1.277 42 I CB -0.590 37.428 38.000 0.030 0.000 0.984 42 I HN 0.221 nan 8.210 nan 0.000 0.402 43 F N 0.938 120.823 119.950 -0.109 0.000 2.091 43 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 43 F C 2.424 178.165 175.800 -0.098 0.000 1.103 43 F CA 1.627 59.542 58.000 -0.141 0.000 1.228 43 F CB -0.887 37.921 39.000 -0.321 0.000 0.984 43 F HN 0.043 nan 8.300 nan 0.000 0.477 44 Y N 0.198 120.401 120.300 -0.163 0.000 2.133 44 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 44 Y C 2.458 178.241 175.900 -0.195 0.000 1.134 44 Y CA 0.989 58.938 58.100 -0.250 0.000 1.133 44 Y CB -0.686 37.757 38.460 -0.028 0.000 0.987 44 Y HN -0.005 nan 8.280 nan 0.000 0.502 45 D N 0.013 120.454 120.400 0.069 0.000 2.158 45 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 45 D C 2.102 178.378 176.300 -0.040 0.000 0.995 45 D CA 1.435 55.445 54.000 0.016 0.000 0.846 45 D CB -0.318 40.497 40.800 0.024 0.000 0.941 45 D HN 0.374 nan 8.370 nan 0.000 0.456 46 A N -0.349 122.423 122.820 -0.080 0.000 1.929 46 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 46 A C 2.417 179.917 177.584 -0.141 0.000 1.176 46 A CA 1.001 52.981 52.037 -0.095 0.000 0.628 46 A CB -0.856 18.119 19.000 -0.043 0.000 0.816 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 C N -0.114 119.021 119.300 -0.275 0.000 2.413 47 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 47 C C 2.360 177.309 174.990 -0.070 0.000 1.265 47 C CA 1.321 60.196 59.018 -0.239 0.000 1.752 47 C CB -0.956 26.593 27.740 -0.318 0.000 1.998 47 C HN 0.542 nan 8.230 nan 0.000 0.489 48 K N 0.034 120.407 120.400 -0.046 0.000 2.505 48 K HA 0.186 4.506 4.320 -0.000 0.000 0.192 48 K C 1.236 177.826 176.600 -0.016 0.000 1.025 48 K CA 0.517 56.794 56.287 -0.016 0.000 1.086 48 K CB 0.049 32.542 32.500 -0.012 0.000 0.840 48 K HN 0.584 nan 8.250 nan 0.000 0.514 49 I N 0.093 120.646 120.570 -0.028 0.000 3.526 49 I HA -0.033 4.137 4.170 -0.000 0.000 0.294 49 I C 1.631 177.751 176.117 0.004 0.000 1.229 49 I CA 0.370 61.657 61.300 -0.020 0.000 1.408 49 I CB 0.265 38.231 38.000 -0.055 0.000 1.127 49 I HN 0.046 nan 8.210 nan 0.000 0.439 50 I N 0.515 121.085 120.570 0.001 0.000 3.176 50 I HA -0.163 4.007 4.170 -0.000 0.000 0.275 50 I C 2.358 178.493 176.117 0.031 0.000 1.298 50 I CA 0.594 61.911 61.300 0.028 0.000 1.445 50 I CB -0.241 37.774 38.000 0.024 0.000 1.075 50 I HN 0.321 nan 8.210 nan 0.000 0.482 51 Q N 0.891 120.704 119.800 0.021 0.000 2.063 51 Q HA -0.049 4.291 4.340 -0.000 0.000 0.194 51 Q C 1.962 177.975 176.000 0.022 0.000 0.974 51 Q CA 1.144 56.961 55.803 0.023 0.000 0.827 51 Q CB -0.136 28.612 28.738 0.017 0.000 0.902 51 Q HN 0.458 nan 8.270 nan 0.000 0.462 52 E N 0.586 120.797 120.200 0.018 0.000 2.267 52 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 52 E C 1.330 177.946 176.600 0.027 0.000 0.998 52 E CA 0.846 57.258 56.400 0.019 0.000 0.830 52 E CB 0.191 29.900 29.700 0.015 0.000 0.751 52 E HN 0.185 nan 8.360 nan 0.000 0.491 53 K N -0.532 119.890 120.400 0.037 0.000 2.360 53 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 53 K C 0.054 176.680 176.600 0.043 0.000 1.049 53 K CA 0.309 56.624 56.287 0.048 0.000 1.049 53 K CB 1.310 33.856 32.500 0.077 0.000 0.881 53 K HN -0.129 nan 8.250 nan 0.000 0.542 54 T N -0.877 113.700 114.554 0.038 0.000 2.912 54 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 54 T C 0.745 175.463 174.700 0.030 0.000 1.052 54 T CA -0.698 61.423 62.100 0.035 0.000 0.996 54 T CB 1.924 70.817 68.868 0.041 0.000 1.070 54 T HN 0.162 nan 8.240 nan 0.000 0.465 55 G N 1.337 110.153 108.800 0.026 0.000 2.559 55 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 55 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 55 G C 0.403 175.319 174.900 0.027 0.000 1.126 55 G CA 0.479 45.593 45.100 0.023 0.000 0.778 55 G HN 0.644 nan 8.290 nan 0.000 0.543 56 Q N 0.385 120.204 119.800 0.033 0.000 2.260 56 Q HA 0.439 4.779 4.340 -0.000 0.000 0.238 56 Q C -0.856 175.174 176.000 0.050 0.000 0.948 56 Q CA -0.633 55.194 55.803 0.040 0.000 0.895 56 Q CB 0.944 29.707 28.738 0.041 0.000 1.218 56 Q HN 0.230 nan 8.270 nan 0.000 0.470 57 E N 2.486 122.724 120.200 0.064 0.000 2.338 57 E HA 0.015 4.365 4.350 -0.000 0.000 0.272 57 E C -1.766 174.897 176.600 0.106 0.000 1.029 57 E CA -1.407 55.047 56.400 0.091 0.000 0.872 57 E CB 0.117 29.885 29.700 0.113 0.000 1.015 57 E HN 0.341 nan 8.360 nan 0.000 0.417 58 P HA -0.272 nan 4.420 nan 0.000 0.214 58 P C 1.471 178.821 177.300 0.083 0.000 1.169 58 P CA 0.942 64.083 63.100 0.068 0.000 0.908 58 P CB 0.161 31.867 31.700 0.010 0.000 0.791 59 L N 0.253 121.529 121.223 0.088 0.000 2.151 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 59 L C 2.557 179.525 176.870 0.163 0.000 1.083 59 L CA 2.169 57.045 54.840 0.059 0.000 0.782 59 L CB -1.208 40.986 42.059 0.225 0.000 0.891 59 L HN -0.011 nan 8.230 nan 0.000 0.439 60 K N -1.907 118.573 120.400 0.132 0.000 2.211 60 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 60 K C 1.879 178.521 176.600 0.070 0.000 1.052 60 K CA 0.838 57.181 56.287 0.094 0.000 0.973 60 K CB 0.159 32.702 32.500 0.071 0.000 0.766 60 K HN 0.248 nan 8.250 nan 0.000 0.466 61 V N 1.736 121.700 119.914 0.083 0.000 2.407 61 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 61 V C 2.013 178.146 176.094 0.064 0.000 1.055 61 V CA 1.746 64.084 62.300 0.063 0.000 1.049 61 V CB -0.626 31.239 31.823 0.071 0.000 0.662 61 V HN 0.323 nan 8.190 nan 0.000 0.455 62 F N 1.713 121.626 119.950 -0.061 0.000 2.014 62 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 62 F C 2.430 178.154 175.800 -0.126 0.000 1.145 62 F CA 1.965 59.894 58.000 -0.119 0.000 1.178 62 F CB -0.586 38.342 39.000 -0.121 0.000 0.972 62 F HN -0.018 nan 8.300 nan 0.000 0.476 63 K N -0.350 119.873 120.400 -0.295 0.000 2.218 63 K HA -0.273 4.047 4.320 -0.000 0.000 0.205 63 K C 2.063 178.510 176.600 -0.255 0.000 1.046 63 K CA 1.622 57.684 56.287 -0.375 0.000 0.933 63 K CB -0.377 32.061 32.500 -0.103 0.000 0.728 63 K HN 0.349 nan 8.250 nan 0.000 0.454 64 Q N 0.992 120.705 119.800 -0.146 0.000 2.119 64 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 64 Q C 1.845 177.769 176.000 -0.127 0.000 0.972 64 Q CA 1.639 57.383 55.803 -0.098 0.000 0.847 64 Q CB -0.195 28.516 28.738 -0.044 0.000 0.903 64 Q HN 0.309 nan 8.270 nan 0.000 0.433 65 A N -0.413 122.303 122.820 -0.172 0.000 1.834 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 65 A C 2.217 179.684 177.584 -0.195 0.000 1.203 65 A CA 1.901 53.841 52.037 -0.162 0.000 0.621 65 A CB -1.315 17.575 19.000 -0.183 0.000 0.841 65 A HN 0.244 nan 8.150 nan 0.000 0.446 66 V N 0.453 120.152 119.914 -0.358 0.000 2.257 66 V HA -0.386 3.734 4.120 -0.000 0.000 0.257 66 V C 2.665 178.665 176.094 -0.158 0.000 1.077 66 V CA 2.904 65.022 62.300 -0.305 0.000 1.063 66 V CB -1.001 30.542 31.823 -0.466 0.000 0.664 66 V HN 0.800 nan 8.190 nan 0.000 0.450 67 E N 0.593 120.699 120.200 -0.156 0.000 2.171 67 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 67 E C 1.819 178.391 176.600 -0.046 0.000 0.997 67 E CA 1.873 58.220 56.400 -0.088 0.000 0.810 67 E CB -0.318 29.333 29.700 -0.080 0.000 0.738 67 E HN 0.709 nan 8.360 nan 0.000 0.467 68 N N -0.768 117.905 118.700 -0.044 0.000 2.415 68 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 68 N C 0.888 176.409 175.510 0.019 0.000 1.042 68 N CA 0.902 53.943 53.050 -0.015 0.000 0.902 68 N CB 0.550 39.024 38.487 -0.021 0.000 0.986 68 N HN 0.106 nan 8.380 nan 0.000 0.447 69 V N 0.783 120.720 119.914 0.039 0.000 3.577 69 V HA 0.108 4.228 4.120 -0.000 0.000 0.294 69 V C 0.560 176.798 176.094 0.239 0.000 1.317 69 V CA 0.267 62.651 62.300 0.139 0.000 1.169 69 V CB -0.597 31.326 31.823 0.166 0.000 1.011 69 V HN 0.041 nan 8.190 nan 0.000 0.426 70 K N 3.517 123.993 120.400 0.126 0.000 2.263 70 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 70 K C -2.440 174.247 176.600 0.145 0.000 1.089 70 K CA -1.669 54.685 56.287 0.113 0.000 0.907 70 K CB 1.208 33.719 32.500 0.020 0.000 1.148 70 K HN 0.193 nan 8.250 nan 0.000 0.470 71 P HA -0.001 nan 4.420 nan 0.000 0.269 71 P C -0.471 176.884 177.300 0.091 0.000 1.215 71 P CA -0.050 63.170 63.100 0.200 0.000 0.780 71 P CB 0.785 32.690 31.700 0.341 0.000 0.898 72 R N 0.718 121.254 120.500 0.059 0.000 2.419 72 R HA 0.391 4.731 4.340 -0.000 0.000 0.235 72 R C 0.659 176.972 176.300 0.022 0.000 0.899 72 R CA -0.096 56.022 56.100 0.029 0.000 1.048 72 R CB 0.296 30.608 30.300 0.020 0.000 1.182 72 R HN 0.326 nan 8.270 nan 0.000 0.544 73 M N 1.151 120.769 119.600 0.031 0.000 2.622 73 M HA 0.367 4.847 4.480 -0.000 0.000 0.276 73 M C -1.428 174.890 176.300 0.029 0.000 1.265 73 M CA -0.567 54.745 55.300 0.020 0.000 0.850 73 M CB 2.755 35.367 32.600 0.021 0.000 1.720 73 M HN 0.206 nan 8.290 nan 0.000 0.465 74 E N -0.102 120.105 120.200 0.011 0.000 2.422 74 E HA 0.625 4.975 4.350 -0.000 0.000 0.280 74 E C -1.953 174.641 176.600 -0.011 0.000 1.091 74 E CA -0.911 55.498 56.400 0.015 0.000 0.849 74 E CB 1.584 31.299 29.700 0.025 0.000 1.353 74 E HN 0.319 nan 8.360 nan 0.000 0.449 75 V N 0.768 120.679 119.914 -0.006 0.000 2.612 75 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 75 V C -0.205 175.860 176.094 -0.048 0.000 1.046 75 V CA -0.638 61.655 62.300 -0.013 0.000 0.946 75 V CB 1.283 33.109 31.823 0.004 0.000 1.003 75 V HN 0.566 nan 8.190 nan 0.000 0.459 76 R N 1.905 122.364 120.500 -0.068 0.000 2.538 76 R HA 0.475 4.815 4.340 -0.000 0.000 0.292 76 R C -0.382 175.957 176.300 0.065 0.000 1.008 76 R CA -0.432 55.595 56.100 -0.122 0.000 0.896 76 R CB 2.035 32.045 30.300 -0.484 0.000 1.187 76 R HN 0.732 nan 8.270 nan 0.000 0.440 77 S N 1.638 117.405 115.700 0.110 0.000 2.592 77 S HA 0.170 4.640 4.470 -0.000 0.000 0.256 77 S C -0.058 174.746 174.600 0.340 0.000 1.369 77 S CA 0.271 58.576 58.200 0.175 0.000 0.984 77 S CB 0.488 63.755 63.200 0.111 0.000 0.919 77 S HN 0.639 nan 8.310 nan 0.000 0.576 78 R N 0.974 121.586 120.500 0.185 0.000 3.971 78 R HA 0.106 4.446 4.340 -0.000 0.000 0.243 78 R C -1.616 174.612 176.300 -0.120 0.000 1.054 78 R CA -0.458 55.667 56.100 0.040 0.000 1.243 78 R CB 0.408 30.711 30.300 0.005 0.000 1.244 78 R HN 0.723 nan 8.270 nan 0.000 0.547 79 R N 2.796 123.188 120.500 -0.179 0.000 2.347 79 R HA 0.368 4.708 4.340 -0.000 0.000 0.304 79 R C -0.663 175.423 176.300 -0.356 0.000 1.072 79 R CA -0.336 55.624 56.100 -0.234 0.000 0.980 79 R CB 1.433 31.632 30.300 -0.169 0.000 0.986 79 R HN 0.229 nan 8.270 nan 0.000 0.448 80 V N 1.997 121.625 119.914 -0.477 0.000 2.498 80 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 80 V C 0.787 176.620 176.094 -0.436 0.000 1.015 80 V CA -0.187 61.797 62.300 -0.526 0.000 0.867 80 V CB 1.409 32.769 31.823 -0.772 0.000 1.025 80 V HN 1.112 nan 8.190 nan 0.000 0.441 81 G N 2.946 111.596 108.800 -0.251 0.000 2.162 81 G HA2 0.040 4.000 3.960 -0.000 0.000 0.260 81 G HA3 0.040 4.000 3.960 -0.000 0.000 0.260 81 G C 1.173 175.985 174.900 -0.146 0.000 0.976 81 G CA 1.032 46.038 45.100 -0.158 0.000 0.655 81 G HN 2.168 nan 8.290 nan 0.000 0.533 82 G N -0.643 108.048 108.800 -0.183 0.000 2.953 82 G HA2 0.296 4.256 3.960 -0.000 0.000 0.201 82 G HA3 0.296 4.256 3.960 -0.000 0.000 0.201 82 G C 1.021 175.834 174.900 -0.146 0.000 1.501 82 G CA 1.162 46.184 45.100 -0.130 0.000 1.094 82 G HN 2.196 nan 8.290 nan 0.000 0.555 83 A N 1.122 123.840 122.820 -0.170 0.000 2.511 83 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 83 A C 0.310 177.762 177.584 -0.220 0.000 1.069 83 A CA 0.323 52.291 52.037 -0.115 0.000 0.763 83 A CB -0.008 19.011 19.000 0.032 0.000 1.001 83 A HN 0.523 nan 8.150 nan 0.000 0.498 84 N N 2.236 120.916 118.700 -0.032 0.000 2.415 84 N HA 0.111 4.851 4.740 -0.000 0.000 0.246 84 N C -1.152 174.476 175.510 0.196 0.000 1.078 84 N CA 0.431 53.485 53.050 0.006 0.000 0.942 84 N CB 0.378 38.880 38.487 0.025 0.000 1.140 84 N HN 0.652 nan 8.380 nan 0.000 0.501 85 Y N 1.644 121.923 120.300 -0.036 0.000 2.636 85 Y HA 0.038 4.588 4.550 -0.000 0.000 0.341 85 Y C 0.735 176.603 175.900 -0.054 0.000 1.169 85 Y CA -1.101 56.954 58.100 -0.075 0.000 1.498 85 Y CB 0.422 38.943 38.460 0.102 0.000 1.362 85 Y HN 0.169 nan 8.280 nan 0.000 0.494 86 Q N 2.747 122.566 119.800 0.032 0.000 2.586 86 Q HA -0.040 4.300 4.340 -0.000 0.000 0.312 86 Q C -0.169 175.859 176.000 0.046 0.000 1.165 86 Q CA 0.375 56.192 55.803 0.024 0.000 1.065 86 Q CB 0.049 28.763 28.738 -0.040 0.000 1.054 86 Q HN 0.403 nan 8.270 nan 0.000 0.408 87 V N 6.590 126.608 119.914 0.174 0.000 2.612 87 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 87 V C -1.735 174.438 176.094 0.131 0.000 1.046 87 V CA -1.507 60.936 62.300 0.238 0.000 0.946 87 V CB 1.802 33.893 31.823 0.447 0.000 1.003 87 V HN 0.641 nan 8.190 nan 0.000 0.459 88 P HA 0.617 nan 4.420 nan 0.000 0.284 88 P C -1.157 176.173 177.300 0.049 0.000 1.292 88 P CA -0.569 62.571 63.100 0.066 0.000 0.800 88 P CB 1.656 33.404 31.700 0.079 0.000 1.188 89 M N -3.576 116.030 119.600 0.010 0.000 3.022 89 M HA 0.232 4.712 4.480 -0.000 0.000 0.229 89 M C -1.348 174.935 176.300 -0.028 0.000 0.782 89 M CA -0.807 54.489 55.300 -0.007 0.000 0.840 89 M CB 0.517 33.087 32.600 -0.050 0.000 1.592 89 M HN 0.131 nan 8.290 nan 0.000 0.593 90 E N 1.172 121.363 120.200 -0.015 0.000 2.458 90 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 90 E C -0.719 175.857 176.600 -0.040 0.000 1.097 90 E CA -0.281 56.109 56.400 -0.016 0.000 0.973 90 E CB 0.905 30.601 29.700 -0.006 0.000 0.963 90 E HN 0.388 nan 8.360 nan 0.000 0.451 91 V N 2.361 122.257 119.914 -0.031 0.000 2.398 91 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 91 V C 0.303 176.371 176.094 -0.044 0.000 1.026 91 V CA -0.718 61.554 62.300 -0.047 0.000 0.868 91 V CB 1.327 33.130 31.823 -0.033 0.000 0.982 91 V HN 0.812 nan 8.190 nan 0.000 0.443 92 S N 7.244 122.911 115.700 -0.054 0.000 2.558 92 S HA 0.088 4.558 4.470 -0.000 0.000 0.287 92 S C -0.743 173.832 174.600 -0.043 0.000 1.321 92 S CA -0.212 57.962 58.200 -0.044 0.000 1.048 92 S CB 0.659 63.831 63.200 -0.047 0.000 0.844 92 S HN 0.682 nan 8.310 nan 0.000 0.512 93 P HA -0.247 nan 4.420 nan 0.000 0.215 93 P C 1.574 178.848 177.300 -0.043 0.000 1.157 93 P CA 1.552 64.633 63.100 -0.032 0.000 0.874 93 P CB -0.043 31.643 31.700 -0.023 0.000 0.790 94 R N 0.895 121.370 120.500 -0.042 0.000 2.103 94 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 94 R C 2.664 178.922 176.300 -0.071 0.000 1.132 94 R CA 2.197 58.267 56.100 -0.050 0.000 0.925 94 R CB -1.605 28.670 30.300 -0.042 0.000 0.842 94 R HN -0.026 nan 8.270 nan 0.000 0.430 95 R N 0.075 120.527 120.500 -0.080 0.000 2.103 95 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 95 R C 2.407 178.623 176.300 -0.139 0.000 1.142 95 R CA 2.184 58.217 56.100 -0.111 0.000 0.960 95 R CB -0.321 29.915 30.300 -0.107 0.000 0.858 95 R HN 0.514 nan 8.270 nan 0.000 0.439 96 Q N 0.136 119.873 119.800 -0.105 0.000 2.047 96 Q HA -0.333 4.007 4.340 -0.000 0.000 0.211 96 Q C 2.249 178.171 176.000 -0.130 0.000 1.005 96 Q CA 2.510 58.253 55.803 -0.100 0.000 0.866 96 Q CB -0.202 28.503 28.738 -0.055 0.000 0.938 96 Q HN 0.491 nan 8.270 nan 0.000 0.414 97 Q N -0.166 119.571 119.800 -0.104 0.000 2.045 97 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 97 Q C 2.139 178.056 176.000 -0.139 0.000 0.991 97 Q CA 1.996 57.737 55.803 -0.103 0.000 0.851 97 Q CB -0.115 28.580 28.738 -0.073 0.000 0.911 97 Q HN 0.259 nan 8.270 nan 0.000 0.418 98 S N 0.916 116.527 115.700 -0.147 0.000 2.378 98 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 98 S C 1.926 176.353 174.600 -0.287 0.000 1.052 98 S CA 1.821 59.916 58.200 -0.175 0.000 1.084 98 S CB -0.471 62.631 63.200 -0.164 0.000 0.950 98 S HN 0.355 nan 8.310 nan 0.000 0.440 99 L N 1.134 122.093 121.223 -0.439 0.000 1.976 99 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 99 L C 2.766 179.145 176.870 -0.819 0.000 1.071 99 L CA 1.254 55.557 54.840 -0.894 0.000 0.746 99 L CB -0.946 40.382 42.059 -1.218 0.000 0.890 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 A N 0.676 123.254 122.820 -0.403 0.000 1.859 100 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 100 A C 2.269 179.858 177.584 0.009 0.000 1.242 100 A CA 2.363 54.365 52.037 -0.058 0.000 0.661 100 A CB -1.246 17.729 19.000 -0.042 0.000 0.842 100 A HN 0.370 nan 8.150 nan 0.000 0.455 101 L N -1.253 119.968 121.223 -0.004 0.000 2.010 101 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 101 L C 2.880 179.817 176.870 0.112 0.000 1.077 101 L CA 2.315 57.245 54.840 0.150 0.000 0.773 101 L CB -0.641 41.493 42.059 0.126 0.000 0.892 101 L HN 0.554 nan 8.230 nan 0.000 0.436 102 R N -0.552 119.913 120.500 -0.058 0.000 2.080 102 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 102 R C 2.303 178.652 176.300 0.082 0.000 1.137 102 R CA 1.996 58.054 56.100 -0.070 0.000 0.943 102 R CB -0.304 29.868 30.300 -0.213 0.000 0.846 102 R HN 0.338 nan 8.270 nan 0.000 0.431 103 W N 1.196 122.517 121.300 0.036 0.000 2.338 103 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 103 W C 2.054 178.611 176.519 0.064 0.000 1.212 103 W CA 0.743 58.109 57.345 0.034 0.000 1.264 103 W CB -0.999 28.472 29.460 0.019 0.000 1.142 103 W HN 0.186 nan 8.180 nan 0.000 0.512 104 L N -0.346 121.078 121.223 0.335 0.000 1.932 104 L HA -0.290 4.050 4.340 -0.000 0.000 0.217 104 L C 2.413 179.448 176.870 0.274 0.000 1.077 104 L CA 1.685 56.711 54.840 0.308 0.000 0.765 104 L CB -1.734 40.566 42.059 0.401 0.000 0.888 104 L HN -0.257 nan 8.230 nan 0.000 0.433 105 V N -0.357 119.707 119.914 0.249 0.000 2.311 105 V HA -0.399 3.721 4.120 -0.000 0.000 0.256 105 V C 2.496 178.640 176.094 0.082 0.000 1.077 105 V CA 2.089 64.436 62.300 0.079 0.000 1.067 105 V CB -0.885 30.882 31.823 -0.094 0.000 0.659 105 V HN 0.515 nan 8.190 nan 0.000 0.451 106 Q N -0.310 119.557 119.800 0.112 0.000 1.942 106 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 106 Q C 2.527 178.586 176.000 0.099 0.000 0.987 106 Q CA 1.818 57.685 55.803 0.106 0.000 0.844 106 Q CB -0.510 28.324 28.738 0.159 0.000 0.911 106 Q HN 0.656 nan 8.270 nan 0.000 0.423 107 A N 1.158 124.050 122.820 0.119 0.000 1.948 107 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 107 A C 2.292 179.928 177.584 0.087 0.000 1.177 107 A CA 1.840 53.926 52.037 0.082 0.000 0.636 107 A CB -0.914 18.131 19.000 0.075 0.000 0.815 107 A HN 0.449 nan 8.150 nan 0.000 0.449 108 A N 0.156 123.046 122.820 0.116 0.000 1.865 108 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 108 A C 1.848 179.485 177.584 0.088 0.000 1.191 108 A CA 1.687 53.797 52.037 0.121 0.000 0.623 108 A CB -0.643 18.454 19.000 0.162 0.000 0.826 108 A HN 0.537 nan 8.150 nan 0.000 0.444 109 N N -0.355 118.387 118.700 0.070 0.000 2.571 109 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 109 N C 1.042 176.578 175.510 0.043 0.000 1.154 109 N CA 0.445 53.523 53.050 0.047 0.000 0.907 109 N CB 0.069 38.574 38.487 0.030 0.000 0.977 109 N HN 0.436 nan 8.380 nan 0.000 0.449 110 Q N 0.017 119.846 119.800 0.049 0.000 2.356 110 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 110 Q C 0.485 176.509 176.000 0.039 0.000 0.901 110 Q CA -0.000 55.826 55.803 0.038 0.000 0.938 110 Q CB 0.630 29.389 28.738 0.034 0.000 1.081 110 Q HN 0.310 nan 8.270 nan 0.000 0.517 111 R N 0.931 121.463 120.500 0.053 0.000 2.747 111 R HA 0.035 4.375 4.340 -0.000 0.000 0.278 111 R C -1.189 175.142 176.300 0.051 0.000 1.153 111 R CA -0.779 55.356 56.100 0.058 0.000 1.206 111 R CB 0.060 30.413 30.300 0.089 0.000 1.161 111 R HN -0.010 nan 8.270 nan 0.000 0.589 112 P HA -0.018 nan 4.420 nan 0.000 0.223 112 P C -0.802 176.529 177.300 0.052 0.000 1.148 112 P CA 0.432 63.558 63.100 0.044 0.000 0.870 112 P CB 0.141 31.861 31.700 0.033 0.000 0.859 113 E N 1.982 122.229 120.200 0.077 0.000 2.820 113 E HA -0.126 4.224 4.350 -0.000 0.000 0.251 113 E C 0.742 177.374 176.600 0.052 0.000 0.944 113 E CA 0.326 56.775 56.400 0.081 0.000 0.955 113 E CB 0.479 30.259 29.700 0.133 0.000 0.904 113 E HN 0.242 nan 8.360 nan 0.000 0.513 114 R N 2.397 122.920 120.500 0.039 0.000 2.117 114 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 114 R C 0.764 177.077 176.300 0.021 0.000 1.143 114 R CA 1.296 57.412 56.100 0.027 0.000 0.968 114 R CB -0.232 30.082 30.300 0.022 0.000 0.863 114 R HN 0.410 nan 8.270 nan 0.000 0.444 115 R N 0.303 120.814 120.500 0.018 0.000 2.308 115 R HA 0.195 4.535 4.340 -0.000 0.000 0.305 115 R C 0.997 177.299 176.300 0.004 0.000 1.053 115 R CA -0.087 56.018 56.100 0.007 0.000 0.957 115 R CB 1.217 31.517 30.300 -0.001 0.000 1.022 115 R HN 0.142 nan 8.270 nan 0.000 0.461 116 A N 3.510 126.333 122.820 0.006 0.000 1.849 116 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 116 A C 2.195 179.782 177.584 0.006 0.000 1.202 116 A CA 2.117 54.160 52.037 0.009 0.000 0.629 116 A CB -0.950 18.054 19.000 0.007 0.000 0.834 116 A HN 0.863 nan 8.150 nan 0.000 0.447 117 A N -0.818 122.003 122.820 0.000 0.000 1.958 117 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 117 A C 2.256 179.813 177.584 -0.046 0.000 1.178 117 A CA 2.253 54.287 52.037 -0.004 0.000 0.642 117 A CB -1.182 17.813 19.000 -0.009 0.000 0.816 117 A HN 0.502 nan 8.150 nan 0.000 0.453 118 V N -0.176 119.686 119.914 -0.087 0.000 2.220 118 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 118 V C 2.581 178.532 176.094 -0.238 0.000 1.049 118 V CA 2.371 64.534 62.300 -0.229 0.000 1.003 118 V CB -0.889 30.830 31.823 -0.174 0.000 0.634 118 V HN 0.575 nan 8.190 nan 0.000 0.444 119 R N -0.433 120.035 120.500 -0.053 0.000 2.134 119 R HA -0.213 4.127 4.340 -0.000 0.000 0.248 119 R C 2.216 178.572 176.300 0.094 0.000 1.143 119 R CA 2.132 58.267 56.100 0.057 0.000 0.957 119 R CB -0.620 29.724 30.300 0.073 0.000 0.867 119 R HN 0.481 nan 8.270 nan 0.000 0.441 120 I N 0.364 120.994 120.570 0.099 0.000 2.113 120 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 120 I C 2.720 178.944 176.117 0.179 0.000 1.070 120 I CA 1.353 62.776 61.300 0.206 0.000 1.332 120 I CB -0.692 37.476 38.000 0.281 0.000 1.044 120 I HN 0.228 nan 8.210 nan 0.000 0.402 121 A N 0.451 123.315 122.820 0.074 0.000 1.859 121 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 121 A C 2.076 179.734 177.584 0.123 0.000 1.209 121 A CA 2.241 54.304 52.037 0.043 0.000 0.639 121 A CB -1.540 17.416 19.000 -0.073 0.000 0.835 121 A HN 0.503 nan 8.150 nan 0.000 0.450 122 H N -1.581 117.531 119.070 0.069 0.000 2.287 122 H HA -0.209 4.347 4.556 -0.000 0.000 0.292 122 H C 2.283 177.649 175.328 0.063 0.000 1.068 122 H CA 1.477 57.559 56.048 0.056 0.000 1.192 122 H CB -0.162 29.629 29.762 0.048 0.000 1.360 122 H HN 0.587 nan 8.280 nan 0.000 0.516 123 E N 1.104 121.443 120.200 0.232 0.000 2.164 123 E HA -0.227 4.123 4.350 -0.000 0.000 0.206 123 E C 2.180 178.857 176.600 0.129 0.000 1.032 123 E CA 1.394 57.888 56.400 0.157 0.000 0.832 123 E CB -0.493 29.306 29.700 0.166 0.000 0.742 123 E HN 0.395 nan 8.360 nan 0.000 0.460 124 L N -0.696 120.614 121.223 0.145 0.000 1.970 124 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 124 L C 2.706 179.619 176.870 0.072 0.000 1.071 124 L CA 1.939 56.840 54.840 0.103 0.000 0.751 124 L CB -0.438 41.703 42.059 0.136 0.000 0.889 124 L HN 0.299 nan 8.230 nan 0.000 0.432 125 M N -0.561 119.094 119.600 0.091 0.000 2.115 125 M HA -0.291 4.189 4.480 -0.000 0.000 0.258 125 M C 1.883 178.210 176.300 0.045 0.000 1.071 125 M CA 2.071 57.412 55.300 0.068 0.000 1.100 125 M CB -0.885 31.768 32.600 0.089 0.000 1.292 125 M HN 0.172 nan 8.290 nan 0.000 0.415 126 D N 0.638 121.068 120.400 0.049 0.000 2.170 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 126 D C 1.922 178.232 176.300 0.017 0.000 1.004 126 D CA 1.943 55.958 54.000 0.026 0.000 0.860 126 D CB -0.216 40.601 40.800 0.029 0.000 0.931 126 D HN 0.440 nan 8.370 nan 0.000 0.448 127 A N 0.597 123.431 122.820 0.023 0.000 1.877 127 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 127 A C 2.309 179.888 177.584 -0.009 0.000 1.186 127 A CA 2.265 54.306 52.037 0.006 0.000 0.620 127 A CB -1.024 17.977 19.000 0.001 0.000 0.822 127 A HN 0.249 nan 8.150 nan 0.000 0.443 128 A N -0.467 122.349 122.820 -0.007 0.000 1.917 128 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 128 A C 1.993 179.573 177.584 -0.007 0.000 1.182 128 A CA 1.887 53.917 52.037 -0.012 0.000 0.633 128 A CB -0.485 18.515 19.000 0.000 0.000 0.819 128 A HN 0.499 nan 8.150 nan 0.000 0.448 129 E N -1.656 118.544 120.200 -0.000 0.000 2.031 129 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 129 E C 1.482 178.078 176.600 -0.007 0.000 0.994 129 E CA 1.467 57.866 56.400 -0.002 0.000 0.800 129 E CB -0.370 29.329 29.700 -0.001 0.000 0.752 129 E HN 0.878 nan 8.360 nan 0.000 0.447 130 G N 0.989 109.785 108.800 -0.008 0.000 2.240 130 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.181 130 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.181 130 G C 0.039 174.930 174.900 -0.014 0.000 1.028 130 G CA 0.127 45.220 45.100 -0.012 0.000 0.760 130 G HN 0.246 nan 8.290 nan 0.000 0.508 131 K N -0.297 120.097 120.400 -0.011 0.000 2.378 131 K HA 0.874 5.194 4.320 -0.000 0.000 0.244 131 K C 0.252 176.847 176.600 -0.008 0.000 1.039 131 K CA -0.734 55.545 56.287 -0.014 0.000 0.863 131 K CB 2.346 34.838 32.500 -0.014 0.000 1.326 131 K HN 1.675 nan 8.250 nan 0.000 0.460 132 G N -0.908 107.885 108.800 -0.012 0.000 2.784 132 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 132 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 132 G C 0.572 175.463 174.900 -0.015 0.000 1.156 132 G CA -0.360 44.738 45.100 -0.002 0.000 0.757 132 G HN 0.857 nan 8.290 nan 0.000 0.642 133 G N 0.548 109.340 108.800 -0.013 0.000 2.517 133 G HA2 0.128 4.088 3.960 -0.000 0.000 0.222 133 G HA3 0.128 4.088 3.960 -0.000 0.000 0.222 133 G C 2.024 176.887 174.900 -0.061 0.000 1.109 133 G CA 2.884 47.962 45.100 -0.038 0.000 0.746 133 G HN 2.068 nan 8.290 nan 0.000 0.576 134 A N 0.295 123.108 122.820 -0.011 0.000 1.835 134 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 134 A C 2.625 180.175 177.584 -0.057 0.000 1.199 134 A CA 2.184 54.229 52.037 0.014 0.000 0.615 134 A CB -0.907 18.145 19.000 0.087 0.000 0.838 134 A HN 0.379 nan 8.150 nan 0.000 0.444 135 V N 1.110 121.005 119.914 -0.033 0.000 2.332 135 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 135 V C 2.565 178.591 176.094 -0.114 0.000 1.055 135 V CA 2.386 64.655 62.300 -0.052 0.000 1.038 135 V CB -0.893 30.913 31.823 -0.029 0.000 0.651 135 V HN 0.633 nan 8.190 nan 0.000 0.450 136 K N 0.888 121.217 120.400 -0.119 0.000 2.015 136 K HA -0.287 4.033 4.320 -0.000 0.000 0.216 136 K C 2.237 178.700 176.600 -0.229 0.000 1.052 136 K CA 2.239 58.443 56.287 -0.139 0.000 0.937 136 K CB -0.325 32.105 32.500 -0.115 0.000 0.719 136 K HN 0.482 nan 8.250 nan 0.000 0.446 137 K N 0.772 120.961 120.400 -0.353 0.000 2.034 137 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 137 K C 2.280 178.482 176.600 -0.662 0.000 1.051 137 K CA 1.750 57.675 56.287 -0.604 0.000 0.931 137 K CB -0.316 31.556 32.500 -1.047 0.000 0.715 137 K HN 0.141 nan 8.250 nan 0.000 0.446 138 K N 1.908 121.940 120.400 -0.614 0.000 2.044 138 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 138 K C 1.730 178.233 176.600 -0.161 0.000 1.049 138 K CA 1.905 58.003 56.287 -0.314 0.000 0.927 138 K CB -0.110 32.361 32.500 -0.050 0.000 0.713 138 K HN 0.297 nan 8.250 nan 0.000 0.443 139 E N 0.218 120.333 120.200 -0.142 0.000 2.072 139 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 139 E C 1.777 178.320 176.600 -0.095 0.000 0.985 139 E CA 1.445 57.792 56.400 -0.089 0.000 0.801 139 E CB -0.129 29.526 29.700 -0.074 0.000 0.750 139 E HN 0.418 nan 8.360 nan 0.000 0.452 140 D N 0.269 120.586 120.400 -0.138 0.000 2.178 140 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 140 D C 1.882 178.122 176.300 -0.100 0.000 0.980 140 D CA 0.622 54.550 54.000 -0.119 0.000 0.842 140 D CB 0.055 40.765 40.800 -0.149 0.000 0.948 140 D HN -0.025 nan 8.370 nan 0.000 0.472 141 V N 0.709 120.549 119.914 -0.123 0.000 2.239 141 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 141 V C 2.141 178.224 176.094 -0.017 0.000 1.038 141 V CA 1.577 63.844 62.300 -0.055 0.000 1.002 141 V CB -0.505 31.310 31.823 -0.013 0.000 0.641 141 V HN 0.174 nan 8.190 nan 0.000 0.449 142 E N -0.089 120.103 120.200 -0.013 0.000 2.147 142 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 142 E C 2.401 178.999 176.600 -0.004 0.000 1.005 142 E CA 1.555 57.956 56.400 0.001 0.000 0.810 142 E CB -0.235 29.465 29.700 -0.000 0.000 0.736 142 E HN 0.501 nan 8.360 nan 0.000 0.460 143 R N -0.188 120.301 120.500 -0.018 0.000 2.081 143 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 143 R C 2.389 178.684 176.300 -0.008 0.000 1.131 143 R CA 1.046 57.136 56.100 -0.016 0.000 0.960 143 R CB -0.138 30.145 30.300 -0.027 0.000 0.856 143 R HN 0.173 nan 8.270 nan 0.000 0.436 144 M N 0.544 120.136 119.600 -0.012 0.000 2.149 144 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 144 M C 1.289 177.592 176.300 0.006 0.000 1.064 144 M CA 1.160 56.456 55.300 -0.006 0.000 1.102 144 M CB -0.796 31.800 32.600 -0.007 0.000 1.369 144 M HN 0.106 nan 8.290 nan 0.000 0.408 145 A N -0.898 121.929 122.820 0.012 0.000 2.301 145 A HA 0.280 4.600 4.320 -0.000 0.000 0.287 145 A C 1.189 178.789 177.584 0.027 0.000 1.274 145 A CA -0.214 51.839 52.037 0.026 0.000 0.865 145 A CB 0.315 19.331 19.000 0.026 0.000 1.324 145 A HN 0.479 nan 8.150 nan 0.000 0.508 146 E N -3.228 116.994 120.200 0.036 0.000 3.649 146 E HA -0.324 4.026 4.350 -0.000 0.000 0.305 146 E C 1.012 177.631 176.600 0.032 0.000 0.760 146 E CA 1.721 58.140 56.400 0.030 0.000 1.038 146 E CB -1.483 28.227 29.700 0.018 0.000 1.531 146 E HN 0.961 nan 8.360 nan 0.000 0.459 147 A N -0.609 122.233 122.820 0.036 0.000 2.026 147 A HA 0.165 4.485 4.320 -0.000 0.000 0.198 147 A C 1.446 179.069 177.584 0.066 0.000 1.390 147 A CA 0.297 52.356 52.037 0.036 0.000 0.915 147 A CB 0.303 19.314 19.000 0.018 0.000 0.974 147 A HN 0.118 nan 8.150 nan 0.000 0.477 148 N N -0.049 118.694 118.700 0.071 0.000 2.235 148 N HA 0.044 4.784 4.740 -0.000 0.000 0.209 148 N C 0.866 176.501 175.510 0.209 0.000 1.122 148 N CA -0.134 52.985 53.050 0.115 0.000 0.845 148 N CB 0.237 38.724 38.487 0.000 0.000 1.004 148 N HN 0.207 nan 8.380 nan 0.000 0.499 149 R N 1.155 121.735 120.500 0.134 0.000 2.395 149 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 149 R C 1.017 177.383 176.300 0.110 0.000 1.088 149 R CA 0.089 56.257 56.100 0.114 0.000 1.090 149 R CB -0.124 30.215 30.300 0.065 0.000 0.876 149 R HN 0.179 nan 8.270 nan 0.000 0.477 150 A N -0.761 122.156 122.820 0.161 0.000 2.115 150 A HA 0.009 4.329 4.320 -0.000 0.000 0.211 150 A C 0.307 177.868 177.584 -0.038 0.000 1.169 150 A CA 0.256 52.293 52.037 -0.001 0.000 0.787 150 A CB 0.182 19.127 19.000 -0.090 0.000 0.858 150 A HN 0.277 nan 8.150 nan 0.000 0.474 151 Y N -0.356 119.975 120.300 0.051 0.000 2.897 151 Y HA 0.535 5.085 4.550 -0.000 0.000 0.372 151 Y C 1.533 177.441 175.900 0.014 0.000 1.034 151 Y CA -0.377 57.739 58.100 0.026 0.000 1.627 151 Y CB -0.353 38.157 38.460 0.083 0.000 1.474 151 Y HN 0.262 nan 8.280 nan 0.000 0.517 152 A N -0.598 122.349 122.820 0.212 0.000 2.195 152 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 152 A C 1.621 179.278 177.584 0.122 0.000 1.165 152 A CA 0.328 52.460 52.037 0.159 0.000 0.806 152 A CB -0.654 18.420 19.000 0.122 0.000 0.847 152 A HN 0.639 nan 8.150 nan 0.000 0.482 153 H N -2.199 116.794 119.070 -0.128 0.000 2.556 153 H HA 0.067 4.623 4.556 -0.000 0.000 0.273 153 H C -0.009 175.312 175.328 -0.012 0.000 1.030 153 H CA 0.136 56.111 56.048 -0.121 0.000 1.156 153 H CB -0.921 28.710 29.762 -0.217 0.000 1.326 153 H HN 0.690 nan 8.280 nan 0.000 0.609 154 Y N 0.582 120.820 120.300 -0.103 0.000 2.696 154 Y HA 0.235 4.785 4.550 -0.000 0.000 0.260 154 Y C 1.211 177.171 175.900 0.101 0.000 1.165 154 Y CA -1.077 56.985 58.100 -0.064 0.000 1.189 154 Y CB 0.450 38.883 38.460 -0.045 0.000 1.180 154 Y HN -0.045 nan 8.280 nan 0.000 0.538 155 R N 0.440 121.090 120.500 0.249 0.000 2.506 155 R HA -0.358 3.982 4.340 -0.000 0.000 0.216 155 R C 0.418 176.946 176.300 0.381 0.000 0.900 155 R CA 2.393 58.641 56.100 0.247 0.000 0.778 155 R CB -0.795 29.607 30.300 0.170 0.000 0.885 155 R HN 0.674 nan 8.270 nan 0.000 0.408 156 W N 0.000 121.344 121.300 0.074 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.373 57.345 0.047 0.000 1.226 156 W CB 0.000 29.487 29.460 0.046 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535