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 2rl7_1_D DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.028 0.000 1.382 3 E CA 0.000 56.411 56.400 0.018 0.000 0.976 3 E CB 0.000 29.706 29.700 0.009 0.000 0.812 4 K N 1.877 122.305 120.400 0.046 0.000 2.297 4 K HA 0.434 4.754 4.320 0.000 0.000 0.286 4 K C -0.456 176.197 176.600 0.088 0.000 1.053 4 K CA -0.127 56.219 56.287 0.098 0.000 0.940 4 K CB 1.511 34.104 32.500 0.154 0.000 1.019 4 K HN 0.617 nan 8.250 nan 0.000 0.475 5 T N 0.500 115.094 114.554 0.067 0.000 2.678 5 T HA 0.229 4.579 4.350 0.000 0.000 0.260 5 T C -0.152 174.611 174.700 0.104 0.000 0.932 5 T CA -0.481 61.558 62.100 -0.102 0.000 1.043 5 T CB 0.759 69.544 68.868 -0.139 0.000 1.413 5 T HN 0.541 nan 8.240 nan 0.000 0.568 6 c N 2.896 121.490 118.600 -0.010 0.000 2.648 6 c HA 0.288 4.858 4.570 0.000 0.000 0.415 6 c C 0.072 174.233 174.090 0.118 0.000 1.366 6 c CA -0.336 56.080 56.329 0.143 0.000 1.756 6 c CB -1.199 41.368 42.510 0.095 0.000 2.549 6 c HN 0.593 nan 8.230 nan 0.000 0.597 7 D N 3.249 123.716 120.400 0.112 0.000 2.349 7 D HA 0.429 5.069 4.640 0.000 0.000 0.232 7 D C -0.137 176.197 176.300 0.057 0.000 1.071 7 D CA -0.283 53.750 54.000 0.056 0.000 0.832 7 D CB 1.070 41.878 40.800 0.014 0.000 1.086 7 D HN 0.193 nan 8.370 nan 0.000 0.504 8 L N 1.818 123.070 121.223 0.048 0.000 2.461 8 L HA 0.128 4.468 4.340 0.000 0.000 0.272 8 L C 0.502 177.395 176.870 0.038 0.000 1.197 8 L CA -0.195 54.669 54.840 0.041 0.000 0.836 8 L CB 0.500 42.572 42.059 0.021 0.000 1.105 8 L HN 0.141 nan 8.230 nan 0.000 0.477 9 V N 2.157 122.099 119.914 0.047 0.000 2.811 9 V HA 0.651 4.771 4.120 0.000 0.000 0.302 9 V C 0.805 176.927 176.094 0.047 0.000 1.063 9 V CA 0.686 63.017 62.300 0.051 0.000 1.088 9 V CB 0.453 32.321 31.823 0.075 0.000 0.982 9 V HN 1.069 nan 8.190 nan 0.000 0.485 10 G N 3.416 112.241 108.800 0.042 0.000 2.498 10 G HA2 -0.101 3.859 3.960 0.000 0.000 0.651 10 G HA3 -0.101 3.859 3.960 0.000 0.000 0.651 10 G C -0.585 174.333 174.900 0.030 0.000 1.284 10 G CA -0.855 44.269 45.100 0.039 0.000 0.950 10 G HN 0.642 nan 8.290 nan 0.000 0.511 11 E N 0.462 120.679 120.200 0.028 0.000 2.694 11 E HA -0.052 4.298 4.350 0.000 0.000 0.250 11 E C 1.541 178.153 176.600 0.020 0.000 0.963 11 E CA 0.545 56.958 56.400 0.023 0.000 0.949 11 E CB 0.955 30.668 29.700 0.023 0.000 0.911 11 E HN 0.653 nan 8.360 nan 0.000 0.500 12 K N 2.696 123.106 120.400 0.017 0.000 2.160 12 K HA -0.163 4.157 4.320 0.000 0.000 0.206 12 K C 1.325 177.935 176.600 0.016 0.000 1.047 12 K CA 1.596 57.892 56.287 0.015 0.000 0.930 12 K CB 0.015 32.522 32.500 0.011 0.000 0.720 12 K HN 0.518 nan 8.250 nan 0.000 0.450 13 G N -0.144 108.665 108.800 0.015 0.000 3.324 13 G HA2 0.092 4.052 3.960 0.000 0.000 0.251 13 G HA3 0.092 4.052 3.960 0.000 0.000 0.251 13 G C 0.147 175.057 174.900 0.016 0.000 1.072 13 G CA -0.359 44.750 45.100 0.015 0.000 0.787 13 G HN 0.126 nan 8.290 nan 0.000 0.537 14 K N 1.808 122.219 120.400 0.018 0.000 2.726 14 K HA 0.147 4.467 4.320 0.000 0.000 0.209 14 K C -0.054 176.560 176.600 0.023 0.000 1.082 14 K CA -0.331 55.968 56.287 0.020 0.000 1.081 14 K CB 0.642 33.155 32.500 0.022 0.000 0.830 14 K HN 0.376 nan 8.250 nan 0.000 0.470 15 E N 0.934 121.146 120.200 0.021 0.000 2.392 15 E HA -0.007 4.343 4.350 0.000 0.000 0.264 15 E C -0.229 176.382 176.600 0.018 0.000 1.024 15 E CA -0.122 56.290 56.400 0.020 0.000 0.903 15 E CB 1.043 30.753 29.700 0.018 0.000 0.963 15 E HN -0.057 nan 8.360 nan 0.000 0.432 16 S N 1.152 116.862 115.700 0.017 0.000 2.537 16 S HA -0.060 4.410 4.470 0.000 0.000 0.286 16 S C 1.022 175.627 174.600 0.009 0.000 1.299 16 S CA 0.072 58.282 58.200 0.017 0.000 1.067 16 S CB 0.386 63.596 63.200 0.018 0.000 0.864 16 S HN 0.540 nan 8.310 nan 0.000 0.494 17 E N 4.932 125.139 120.200 0.012 0.000 2.204 17 E HA -0.115 4.235 4.350 0.000 0.000 0.194 17 E C 1.714 178.316 176.600 0.004 0.000 0.989 17 E CA 1.338 57.743 56.400 0.009 0.000 0.824 17 E CB -0.153 29.552 29.700 0.009 0.000 0.756 17 E HN 0.738 nan 8.360 nan 0.000 0.477 18 K N 0.628 121.031 120.400 0.005 0.000 2.025 18 K HA -0.130 4.190 4.320 0.000 0.000 0.207 18 K C 2.046 178.635 176.600 -0.018 0.000 1.049 18 K CA 1.636 57.923 56.287 0.000 0.000 0.933 18 K CB 0.024 32.534 32.500 0.016 0.000 0.714 18 K HN 0.216 nan 8.250 nan 0.000 0.438 19 E N 0.286 120.464 120.200 -0.037 0.000 2.072 19 E HA -0.164 4.186 4.350 0.000 0.000 0.191 19 E C 1.962 178.545 176.600 -0.028 0.000 0.985 19 E CA 0.633 56.988 56.400 -0.075 0.000 0.801 19 E CB 0.055 29.684 29.700 -0.120 0.000 0.750 19 E HN 0.173 nan 8.360 nan 0.000 0.452 20 L N 0.811 122.030 121.223 -0.006 0.000 1.989 20 L HA -0.197 4.143 4.340 0.000 0.000 0.211 20 L C 2.532 179.413 176.870 0.019 0.000 1.071 20 L CA 1.869 56.718 54.840 0.015 0.000 0.749 20 L CB -1.522 40.547 42.059 0.017 0.000 0.890 20 L HN 0.111 nan 8.230 nan 0.000 0.431 21 A N -0.737 122.087 122.820 0.007 0.000 1.978 21 A HA -0.200 4.120 4.320 0.000 0.000 0.220 21 A C 2.216 179.803 177.584 0.004 0.000 1.170 21 A CA 1.376 53.414 52.037 0.003 0.000 0.636 21 A CB -0.485 18.512 19.000 -0.004 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.448 22 L N -0.616 120.609 121.223 0.003 0.000 2.056 22 L HA -0.081 4.259 4.340 0.000 0.000 0.207 22 L C 2.363 179.260 176.870 0.044 0.000 1.078 22 L CA 1.132 55.978 54.840 0.009 0.000 0.749 22 L CB -0.890 41.161 42.059 -0.012 0.000 0.901 22 L HN 0.243 nan 8.230 nan 0.000 0.433 23 L N -0.407 120.855 121.223 0.066 0.000 2.046 23 L HA -0.216 4.124 4.340 0.000 0.000 0.208 23 L C 2.530 179.490 176.870 0.149 0.000 1.077 23 L CA 1.539 56.469 54.840 0.150 0.000 0.747 23 L CB -1.245 40.907 42.059 0.155 0.000 0.896 23 L HN 0.316 nan 8.230 nan 0.000 0.432 24 K N 0.392 120.833 120.400 0.067 0.000 2.063 24 K HA -0.202 4.118 4.320 0.000 0.000 0.208 24 K C 2.244 178.807 176.600 -0.062 0.000 1.048 24 K CA 1.364 57.649 56.287 -0.002 0.000 0.928 24 K CB -0.252 32.245 32.500 -0.004 0.000 0.713 24 K HN 0.033 nan 8.250 nan 0.000 0.442 25 R N -0.280 120.204 120.500 -0.027 0.000 2.189 25 R HA -0.045 4.295 4.340 0.000 0.000 0.223 25 R C 0.786 177.056 176.300 -0.050 0.000 1.092 25 R CA 0.956 57.033 56.100 -0.039 0.000 0.989 25 R CB 0.010 30.301 30.300 -0.015 0.000 0.876 25 R HN 0.161 nan 8.270 nan 0.000 0.457 26 L N 0.243 121.452 121.223 -0.023 0.000 2.607 26 L HA 0.041 4.381 4.340 0.000 0.000 0.228 26 L C 2.078 178.813 176.870 -0.224 0.000 1.123 26 L CA 0.774 55.619 54.840 0.008 0.000 0.890 26 L CB 0.078 42.243 42.059 0.177 0.000 1.103 26 L HN 0.179 nan 8.230 nan 0.000 0.468 27 T N -2.316 111.872 114.554 -0.610 0.000 2.721 27 T HA -0.163 4.187 4.350 0.000 0.000 0.268 27 T C -0.313 173.893 174.700 -0.823 0.000 1.038 27 T CA 1.125 62.359 62.100 -1.443 0.000 1.145 27 T CB -1.557 66.786 68.868 -0.876 0.000 0.858 27 T HN 0.167 nan 8.240 nan 0.000 0.459 28 P HA 0.083 nan 4.420 nan 0.000 0.223 28 P C 1.243 178.498 177.300 -0.075 0.000 1.144 28 P CA 0.775 63.770 63.100 -0.175 0.000 0.783 28 P CB -0.253 31.388 31.700 -0.098 0.000 0.771 29 L N -3.686 117.530 121.223 -0.011 0.000 2.585 29 L HA 0.083 4.423 4.340 0.000 0.000 0.226 29 L C 1.736 178.734 176.870 0.213 0.000 1.113 29 L CA 0.007 54.932 54.840 0.142 0.000 0.876 29 L CB -0.575 41.618 42.059 0.224 0.000 1.072 29 L HN -0.090 nan 8.230 nan 0.000 0.468 30 F N 1.855 121.758 119.950 -0.078 0.000 2.065 30 F HA -0.291 4.237 4.527 0.000 0.000 0.298 30 F C 2.569 178.267 175.800 -0.171 0.000 1.112 30 F CA 1.633 59.554 58.000 -0.132 0.000 1.212 30 F CB -1.121 37.811 39.000 -0.113 0.000 0.975 30 F HN 0.262 nan 8.300 nan 0.000 0.476 31 Q N 0.357 120.195 119.800 0.063 0.000 2.369 31 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 31 Q C 0.560 176.476 176.000 -0.141 0.000 0.963 31 Q CA 0.786 56.559 55.803 -0.050 0.000 0.894 31 Q CB -0.506 28.207 28.738 -0.042 0.000 0.965 31 Q HN 0.234 nan 8.270 nan 0.000 0.475 32 K N 0.539 120.833 120.400 -0.177 0.000 2.149 32 K HA 0.409 4.729 4.320 0.000 0.000 0.245 32 K C -0.289 175.968 176.600 -0.571 0.000 1.024 32 K CA -0.098 55.966 56.287 -0.372 0.000 0.899 32 K CB 0.810 33.065 32.500 -0.409 0.000 1.038 32 K HN 0.013 nan 8.250 nan 0.000 0.496 33 S N 0.735 115.942 115.700 -0.821 0.000 2.540 33 S HA 0.615 5.085 4.470 0.000 0.000 0.275 33 S C -1.734 172.285 174.600 -0.970 0.000 1.123 33 S CA -0.818 56.939 58.200 -0.738 0.000 0.907 33 S CB 0.439 63.418 63.200 -0.370 0.000 1.081 33 S HN 0.383 nan 8.310 nan 0.000 0.476 34 F N 2.392 122.198 119.950 -0.241 0.000 2.520 34 F HA 0.666 5.193 4.527 0.000 0.000 0.322 34 F C 0.312 176.080 175.800 -0.054 0.000 1.103 34 F CA -0.652 57.239 58.000 -0.182 0.000 0.926 34 F CB 1.734 40.493 39.000 -0.401 0.000 1.154 34 F HN 0.440 nan 8.300 nan 0.000 0.453 35 E N 1.526 121.937 120.200 0.351 0.000 2.340 35 E HA 0.552 4.902 4.350 0.000 0.000 0.273 35 E C -1.739 175.181 176.600 0.535 0.000 0.891 35 E CA -0.433 56.220 56.400 0.421 0.000 0.757 35 E CB 2.418 32.248 29.700 0.218 0.000 1.231 35 E HN 0.576 nan 8.360 nan 0.000 0.439 36 S N 2.184 118.193 115.700 0.515 0.000 2.614 36 S HA 0.495 4.965 4.470 0.000 0.000 0.275 36 S C -1.403 173.386 174.600 0.315 0.000 1.161 36 S CA -0.432 57.978 58.200 0.351 0.000 0.969 36 S CB 1.322 64.633 63.200 0.186 0.000 1.059 36 S HN 0.364 nan 8.310 nan 0.000 0.482 37 T N 4.189 118.876 114.554 0.221 0.000 2.794 37 T HA 0.693 5.043 4.350 0.000 0.000 0.280 37 T C -0.103 174.702 174.700 0.175 0.000 0.987 37 T CA -0.468 61.746 62.100 0.190 0.000 0.993 37 T CB 1.170 70.118 68.868 0.133 0.000 0.939 37 T HN 1.011 nan 8.240 nan 0.000 0.449 38 V N -0.117 119.917 119.914 0.201 0.000 3.141 38 V HA 1.078 5.198 4.120 0.000 0.000 0.312 38 V C 0.243 176.439 176.094 0.169 0.000 1.157 38 V CA -0.256 62.145 62.300 0.169 0.000 1.041 38 V CB 1.059 32.993 31.823 0.185 0.000 1.071 38 V HN 1.342 nan 8.190 nan 0.000 0.441 39 G N 1.443 110.318 108.800 0.126 0.000 2.710 39 G HA2 0.176 4.136 3.960 0.000 0.000 0.668 39 G HA3 0.176 4.136 3.960 0.000 0.000 0.668 39 G C -0.876 174.082 174.900 0.096 0.000 1.320 39 G CA -0.034 45.141 45.100 0.126 0.000 0.860 39 G HN 1.870 nan 8.290 nan 0.000 0.538 40 Q N -0.995 118.857 119.800 0.086 0.000 2.394 40 Q HA 0.750 5.090 4.340 0.000 0.000 0.273 40 Q C -0.078 175.955 176.000 0.055 0.000 1.089 40 Q CA -0.531 55.309 55.803 0.061 0.000 0.812 40 Q CB 1.828 30.594 28.738 0.047 0.000 1.353 40 Q HN 0.823 nan 8.270 nan 0.000 0.438 41 S N 3.248 118.972 115.700 0.039 0.000 2.573 41 S HA 0.033 4.503 4.470 0.000 0.000 0.297 41 S C -1.677 172.940 174.600 0.027 0.000 1.280 41 S CA -0.262 57.954 58.200 0.027 0.000 1.061 41 S CB 0.069 63.281 63.200 0.019 0.000 0.812 41 S HN 0.608 nan 8.310 nan 0.000 0.500 42 P HA 0.339 nan 4.420 nan 0.000 0.257 42 P C -0.840 176.463 177.300 0.004 0.000 1.737 42 P CA -0.158 62.947 63.100 0.008 0.000 1.130 42 P CB 0.274 31.975 31.700 0.001 0.000 1.572 43 D N 0.181 120.606 120.400 0.041 0.000 2.615 43 D HA 0.219 4.859 4.640 0.000 0.000 0.236 43 D C 0.525 176.917 176.300 0.154 0.000 1.233 43 D CA 0.007 54.061 54.000 0.089 0.000 0.829 43 D CB 0.007 40.898 40.800 0.151 0.000 1.024 43 D HN 0.216 nan 8.370 nan 0.000 0.490 44 M N 0.324 119.957 119.600 0.055 0.000 2.233 44 M HA 0.227 4.707 4.480 0.000 0.000 0.350 44 M C -0.625 175.693 176.300 0.029 0.000 1.176 44 M CA 0.159 55.522 55.300 0.103 0.000 1.150 44 M CB 0.732 33.362 32.600 0.050 0.000 1.530 44 M HN -0.071 nan 8.290 nan 0.000 0.459 45 Y N -0.202 120.098 120.300 0.001 0.000 2.570 45 Y HA 0.588 5.138 4.550 0.000 0.000 0.345 45 Y C -0.190 175.661 175.900 -0.081 0.000 1.014 45 Y CA -0.917 57.141 58.100 -0.070 0.000 1.063 45 Y CB 2.276 40.665 38.460 -0.119 0.000 1.272 45 Y HN 0.562 nan 8.280 nan 0.000 0.477 46 S N 1.049 116.746 115.700 -0.006 0.000 2.571 46 S HA 0.641 5.111 4.470 0.000 0.000 0.284 46 S C -2.068 172.493 174.600 -0.065 0.000 1.128 46 S CA -0.479 57.737 58.200 0.026 0.000 0.970 46 S CB 0.335 63.568 63.200 0.056 0.000 1.039 46 S HN 0.471 nan 8.310 nan 0.000 0.485 47 Y N 2.726 123.186 120.300 0.266 0.000 2.335 47 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 47 Y C -0.054 176.050 175.900 0.339 0.000 0.977 47 Y CA -0.802 57.474 58.100 0.294 0.000 1.114 47 Y CB 1.752 40.422 38.460 0.350 0.000 1.182 47 Y HN 0.381 nan 8.280 nan 0.000 0.463 48 V N 5.300 125.419 119.914 0.342 0.000 2.417 48 V HA 0.372 4.492 4.120 0.000 0.000 0.291 48 V C -0.976 175.237 176.094 0.200 0.000 1.024 48 V CA -0.879 61.553 62.300 0.220 0.000 0.861 48 V CB 1.370 33.248 31.823 0.092 0.000 0.985 48 V HN 0.560 nan 8.190 nan 0.000 0.436 49 F N 6.075 125.956 119.950 -0.116 0.000 2.529 49 F HA 0.803 5.330 4.527 0.000 0.000 0.320 49 F C -0.343 175.419 175.800 -0.064 0.000 1.118 49 F CA -0.823 57.067 58.000 -0.184 0.000 0.915 49 F CB 1.480 40.122 39.000 -0.595 0.000 1.161 49 F HN 0.404 nan 8.300 nan 0.000 0.445 50 R N 3.653 123.803 120.500 -0.584 0.000 2.867 50 R HA 0.721 5.061 4.340 0.000 0.000 0.268 50 R C -1.757 174.147 176.300 -0.660 0.000 1.014 50 R CA -1.353 54.352 56.100 -0.659 0.000 0.946 50 R CB 2.476 32.553 30.300 -0.371 0.000 1.208 50 R HN 0.464 nan 8.270 nan 0.000 0.477 51 V N 1.276 120.901 119.914 -0.482 0.000 2.333 51 V HA 0.102 4.222 4.120 0.000 0.000 0.274 51 V C 0.332 176.094 176.094 -0.553 0.000 1.028 51 V CA -0.669 61.477 62.300 -0.257 0.000 0.851 51 V CB 0.923 32.735 31.823 -0.018 0.000 1.000 51 V HN 1.037 nan 8.190 nan 0.000 0.456 52 c N 4.668 122.922 118.600 -0.576 0.000 4.356 52 c HA -0.125 4.445 4.570 0.000 0.000 0.296 52 c C 0.718 173.984 174.090 -1.374 0.000 1.424 52 c CA 0.416 56.142 56.329 -1.004 0.000 2.000 52 c CB -2.567 39.248 42.510 -1.158 0.000 1.262 52 c HN 0.892 nan 8.230 nan 0.000 0.789 53 R N -0.279 119.367 120.500 -1.423 0.000 2.643 53 R HA 0.467 4.807 4.340 0.000 0.000 0.269 53 R C -0.417 175.457 176.300 -0.709 0.000 1.037 53 R CA -0.800 54.679 56.100 -1.034 0.000 0.894 53 R CB 0.791 30.774 30.300 -0.529 0.000 1.238 53 R HN 0.369 nan 8.270 nan 0.000 0.459 54 E N 1.136 121.199 120.200 -0.228 0.000 2.608 54 E HA 0.053 4.403 4.350 0.000 0.000 0.259 54 E C 0.151 176.715 176.600 -0.060 0.000 0.951 54 E CA 0.720 57.167 56.400 0.078 0.000 0.945 54 E CB 0.722 30.469 29.700 0.078 0.000 0.916 54 E HN 0.648 nan 8.360 nan 0.000 0.477 55 A N 4.011 126.815 122.820 -0.027 0.000 2.259 55 A HA 0.349 4.669 4.320 0.000 0.000 0.213 55 A C 1.056 178.596 177.584 -0.073 0.000 1.209 55 A CA 0.385 52.387 52.037 -0.059 0.000 0.910 55 A CB 0.042 19.034 19.000 -0.013 0.000 0.946 55 A HN 0.626 nan 8.150 nan 0.000 0.497 56 G N -1.109 107.628 108.800 -0.105 0.000 2.539 56 G HA2 0.337 4.297 3.960 0.000 0.000 0.258 56 G HA3 0.337 4.297 3.960 0.000 0.000 0.258 56 G C 0.424 175.169 174.900 -0.257 0.000 1.202 56 G CA -0.101 44.860 45.100 -0.231 0.000 0.851 56 G HN 0.165 nan 8.290 nan 0.000 0.556 57 Q N -0.399 119.211 119.800 -0.317 0.000 2.167 57 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 57 Q C 1.700 177.622 176.000 -0.130 0.000 0.970 57 Q CA 2.393 58.088 55.803 -0.180 0.000 0.855 57 Q CB -0.005 28.669 28.738 -0.106 0.000 0.911 57 Q HN 0.913 nan 8.270 nan 0.000 0.438 58 H N -4.531 114.532 119.070 -0.011 0.000 4.112 58 H HA 0.475 5.031 4.556 0.000 0.000 0.171 58 H C 1.120 176.440 175.328 -0.013 0.000 1.324 58 H CA 0.447 56.487 56.048 -0.013 0.000 1.445 58 H CB -0.510 29.243 29.762 -0.015 0.000 1.557 58 H HN -0.015 nan 8.280 nan 0.000 0.421 59 S N -1.381 114.606 115.700 0.479 0.000 2.744 59 S HA 0.201 4.671 4.470 0.000 0.000 0.265 59 S C 0.651 175.354 174.600 0.172 0.000 1.065 59 S CA 0.089 58.421 58.200 0.221 0.000 1.191 59 S CB -0.021 63.253 63.200 0.123 0.000 1.150 59 S HN 0.364 nan 8.310 nan 0.000 0.646 60 S N 1.348 117.129 115.700 0.135 0.000 2.710 60 S HA 0.387 4.857 4.470 0.000 0.000 0.224 60 S C 1.100 175.636 174.600 -0.107 0.000 0.948 60 S CA 0.505 58.715 58.200 0.015 0.000 0.949 60 S CB 0.112 63.319 63.200 0.011 0.000 0.778 60 S HN 1.007 nan 8.310 nan 0.000 0.498 61 G N 1.474 110.200 108.800 -0.123 0.000 2.204 61 G HA2 -0.154 3.806 3.960 0.000 0.000 0.244 61 G HA3 -0.154 3.806 3.960 0.000 0.000 0.244 61 G C 0.065 174.756 174.900 -0.349 0.000 1.062 61 G CA -0.159 44.734 45.100 -0.346 0.000 0.798 61 G HN 0.806 nan 8.290 nan 0.000 0.496 62 A N -0.333 122.431 122.820 -0.093 0.000 2.450 62 A HA 0.710 5.030 4.320 0.000 0.000 0.255 62 A C 1.545 179.172 177.584 0.072 0.000 1.096 62 A CA 1.118 53.124 52.037 -0.052 0.000 0.778 62 A CB 0.863 19.839 19.000 -0.040 0.000 1.031 62 A HN 1.508 nan 8.150 nan 0.000 0.494 63 G N 0.981 109.775 108.800 -0.009 0.000 2.656 63 G HA2 0.401 4.361 3.960 0.000 0.000 0.211 63 G HA3 0.401 4.361 3.960 0.000 0.000 0.211 63 G C 0.141 175.201 174.900 0.266 0.000 1.137 63 G CA 0.314 45.386 45.100 -0.047 0.000 0.802 63 G HN 0.696 nan 8.290 nan 0.000 0.527 64 L N 1.135 122.498 121.223 0.234 0.000 2.493 64 L HA 0.610 4.950 4.340 0.000 0.000 0.265 64 L C -1.062 175.866 176.870 0.097 0.000 0.954 64 L CA -1.067 53.904 54.840 0.218 0.000 0.844 64 L CB 2.362 44.524 42.059 0.172 0.000 1.302 64 L HN 0.010 nan 8.230 nan 0.000 0.405 65 V N 1.405 121.384 119.914 0.107 0.000 3.001 65 V HA 0.620 4.740 4.120 0.000 0.000 0.314 65 V C -1.038 175.132 176.094 0.127 0.000 1.099 65 V CA -0.644 61.699 62.300 0.072 0.000 0.989 65 V CB 1.801 33.633 31.823 0.015 0.000 1.040 65 V HN 0.904 nan 8.190 nan 0.000 0.434 66 Q N 2.318 122.154 119.800 0.060 0.000 2.357 66 Q HA 0.638 4.978 4.340 0.000 0.000 0.266 66 Q C -1.574 174.412 176.000 -0.023 0.000 1.021 66 Q CA -0.615 55.148 55.803 -0.067 0.000 0.784 66 Q CB 1.668 30.450 28.738 0.073 0.000 1.243 66 Q HN 0.878 nan 8.270 nan 0.000 0.465 67 I N 3.516 124.044 120.570 -0.070 0.000 2.339 67 I HA 0.222 4.392 4.170 0.000 0.000 0.290 67 I C -0.131 175.921 176.117 -0.108 0.000 0.994 67 I CA -0.601 60.671 61.300 -0.046 0.000 1.191 67 I CB 1.799 39.773 38.000 -0.044 0.000 1.343 67 I HN 0.565 nan 8.210 nan 0.000 0.458 68 Q N 6.368 126.052 119.800 -0.193 0.000 2.314 68 Q HA 0.183 4.523 4.340 0.000 0.000 0.257 68 Q C 0.475 176.271 176.000 -0.340 0.000 0.975 68 Q CA -0.353 55.109 55.803 -0.568 0.000 0.933 68 Q CB 1.035 29.493 28.738 -0.467 0.000 1.195 68 Q HN 0.560 nan 8.270 nan 0.000 0.426 69 K N 1.389 121.585 120.400 -0.339 0.000 2.217 69 K HA -0.097 4.223 4.320 0.000 0.000 0.202 69 K C 1.899 178.416 176.600 -0.139 0.000 1.051 69 K CA 1.315 57.498 56.287 -0.174 0.000 0.952 69 K CB 0.201 32.630 32.500 -0.119 0.000 0.736 69 K HN 0.637 nan 8.250 nan 0.000 0.453 70 S N 2.102 117.698 115.700 -0.174 0.000 2.371 70 S HA -0.119 4.351 4.470 0.000 0.000 0.224 70 S C 1.623 176.175 174.600 -0.079 0.000 1.029 70 S CA 1.239 59.375 58.200 -0.107 0.000 0.978 70 S CB -0.288 62.852 63.200 -0.099 0.000 0.833 70 S HN 0.370 nan 8.310 nan 0.000 0.466 71 N N 0.442 119.087 118.700 -0.091 0.000 2.184 71 N HA 0.214 4.954 4.740 0.000 0.000 0.206 71 N C 1.292 176.774 175.510 -0.048 0.000 1.151 71 N CA 0.717 53.735 53.050 -0.054 0.000 0.878 71 N CB -0.152 38.312 38.487 -0.039 0.000 1.014 71 N HN 0.642 nan 8.380 nan 0.000 0.512 72 G N 1.048 109.807 108.800 -0.068 0.000 2.189 72 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 72 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 72 G C -0.031 174.850 174.900 -0.031 0.000 0.975 72 G CA 0.549 45.620 45.100 -0.048 0.000 0.644 72 G HN 0.603 nan 8.290 nan 0.000 0.537 73 K N 1.039 121.420 120.400 -0.032 0.000 2.472 73 K HA 0.258 4.578 4.320 0.000 0.000 0.280 73 K C 0.235 176.841 176.600 0.009 0.000 1.028 73 K CA 0.314 56.601 56.287 0.001 0.000 1.045 73 K CB 0.181 32.688 32.500 0.012 0.000 0.902 73 K HN 0.418 nan 8.250 nan 0.000 0.478 74 E N 3.078 123.298 120.200 0.035 0.000 2.129 74 E HA 0.149 4.499 4.350 0.000 0.000 0.268 74 E C -1.349 175.280 176.600 0.049 0.000 0.900 74 E CA -0.597 55.823 56.400 0.033 0.000 0.755 74 E CB 1.255 30.970 29.700 0.025 0.000 1.117 74 E HN 0.422 nan 8.360 nan 0.000 0.410 75 T N 3.516 118.094 114.554 0.041 0.000 2.771 75 T HA 0.185 4.535 4.350 0.000 0.000 0.281 75 T C -0.613 174.084 174.700 -0.005 0.000 0.982 75 T CA -0.574 61.543 62.100 0.029 0.000 0.978 75 T CB 1.275 70.173 68.868 0.050 0.000 0.930 75 T HN 0.379 nan 8.240 nan 0.000 0.447 76 V N 5.718 125.619 119.914 -0.021 0.000 2.427 76 V HA 0.208 4.328 4.120 0.000 0.000 0.268 76 V C 0.795 176.828 176.094 -0.101 0.000 1.046 76 V CA 0.141 62.416 62.300 -0.042 0.000 0.970 76 V CB 0.332 32.136 31.823 -0.031 0.000 1.001 76 V HN 0.786 nan 8.190 nan 0.000 0.476 77 V N 6.229 126.070 119.914 -0.122 0.000 2.788 77 V HA 0.392 4.512 4.120 0.000 0.000 0.251 77 V C 1.239 177.263 176.094 -0.117 0.000 1.068 77 V CA 1.292 63.436 62.300 -0.260 0.000 1.090 77 V CB -0.464 31.158 31.823 -0.335 0.000 0.710 77 V HN 1.093 nan 8.190 nan 0.000 0.467 78 G N -0.306 108.491 108.800 -0.005 0.000 2.703 78 G HA2 0.603 4.563 3.960 0.000 0.000 0.294 78 G HA3 0.603 4.563 3.960 0.000 0.000 0.294 78 G C -1.348 173.546 174.900 -0.010 0.000 1.451 78 G CA -0.890 44.258 45.100 0.081 0.000 0.869 78 G HN 0.078 nan 8.290 nan 0.000 0.516 79 R N 0.517 120.966 120.500 -0.084 0.000 2.514 79 R HA 0.357 4.697 4.340 0.000 0.000 0.301 79 R C 0.513 176.575 176.300 -0.397 0.000 0.962 79 R CA -0.899 55.033 56.100 -0.281 0.000 0.882 79 R CB 1.419 31.566 30.300 -0.256 0.000 1.143 79 R HN 0.618 nan 8.270 nan 0.000 0.452 80 F N 0.980 120.571 119.950 -0.598 0.000 2.802 80 F HA 0.046 4.573 4.527 0.000 0.000 0.300 80 F C 1.235 176.908 175.800 -0.212 0.000 1.168 80 F CA -0.231 57.413 58.000 -0.595 0.000 1.433 80 F CB -0.135 38.448 39.000 -0.695 0.000 1.115 80 F HN 0.398 nan 8.300 nan 0.000 0.582 81 N N 1.136 119.576 118.700 -0.432 0.000 2.322 81 N HA -0.054 4.686 4.740 0.000 0.000 0.194 81 N C -0.351 175.102 175.510 -0.093 0.000 1.126 81 N CA 0.231 53.133 53.050 -0.248 0.000 0.845 81 N CB -0.361 37.923 38.487 -0.340 0.000 0.976 81 N HN 0.603 nan 8.380 nan 0.000 0.475 82 E N 0.366 120.541 120.200 -0.040 0.000 3.909 82 E HA 0.174 4.524 4.350 0.000 0.000 0.236 82 E C -0.982 175.695 176.600 0.128 0.000 1.222 82 E CA -0.255 56.166 56.400 0.034 0.000 1.205 82 E CB 0.805 30.518 29.700 0.021 0.000 1.249 82 E HN 0.090 nan 8.360 nan 0.000 0.411 83 T N 1.167 115.814 114.554 0.155 0.000 2.907 83 T HA 0.363 4.713 4.350 0.000 0.000 0.284 83 T C -0.135 174.631 174.700 0.110 0.000 1.004 83 T CA -0.392 61.844 62.100 0.226 0.000 1.063 83 T CB 1.696 70.731 68.868 0.279 0.000 0.992 83 T HN 0.154 nan 8.240 nan 0.000 0.483 84 Q N 1.494 121.339 119.800 0.076 0.000 2.359 84 Q HA 0.695 5.035 4.340 0.000 0.000 0.274 84 Q C -1.378 174.495 176.000 -0.211 0.000 1.074 84 Q CA -0.706 55.048 55.803 -0.082 0.000 0.810 84 Q CB 3.123 31.914 28.738 0.088 0.000 1.342 84 Q HN 0.595 nan 8.270 nan 0.000 0.427 85 I N 1.952 122.179 120.570 -0.571 0.000 2.644 85 I HA 0.549 4.719 4.170 0.000 0.000 0.291 85 I C -1.916 173.771 176.117 -0.716 0.000 1.180 85 I CA -0.638 60.420 61.300 -0.405 0.000 1.040 85 I CB 1.319 39.232 38.000 -0.146 0.000 1.255 85 I HN 0.559 nan 8.210 nan 0.000 0.422 86 F N 4.923 124.942 119.950 0.115 0.000 2.599 86 F HA 0.499 5.026 4.527 0.000 0.000 0.311 86 F C -0.411 175.420 175.800 0.051 0.000 1.076 86 F CA -0.609 57.447 58.000 0.093 0.000 0.937 86 F CB 1.839 40.923 39.000 0.141 0.000 1.282 86 F HN 0.343 nan 8.300 nan 0.000 0.460 87 Q N 1.251 121.104 119.800 0.088 0.000 2.322 87 Q HA 0.701 5.041 4.340 0.000 0.000 0.265 87 Q C -0.478 175.183 176.000 -0.565 0.000 0.985 87 Q CA -0.541 55.149 55.803 -0.189 0.000 0.849 87 Q CB 1.976 30.636 28.738 -0.130 0.000 1.274 87 Q HN 0.947 nan 8.270 nan 0.000 0.449 88 G N 0.960 108.935 108.800 -1.374 0.000 2.857 88 G HA2 0.251 4.211 3.960 0.000 0.000 0.217 88 G HA3 0.251 4.211 3.960 0.000 0.000 0.217 88 G C 0.658 174.933 174.900 -1.042 0.000 1.357 88 G CA 0.088 44.123 45.100 -1.775 0.000 1.033 88 G HN 0.763 nan 8.290 nan 0.000 0.571 89 S N -0.079 115.184 115.700 -0.729 0.000 2.398 89 S HA -0.133 4.337 4.470 0.000 0.000 0.220 89 S C 1.103 175.542 174.600 -0.268 0.000 1.038 89 S CA 1.496 59.517 58.200 -0.299 0.000 1.080 89 S CB -0.266 62.904 63.200 -0.050 0.000 1.039 89 S HN 0.376 nan 8.310 nan 0.000 0.419 90 N N 1.316 119.914 118.700 -0.169 0.000 2.599 90 N HA 0.314 5.054 4.740 0.000 0.000 0.309 90 N C -1.036 174.552 175.510 0.129 0.000 1.743 90 N CA -0.329 52.710 53.050 -0.017 0.000 0.918 90 N CB 0.682 39.212 38.487 0.071 0.000 1.339 90 N HN 0.749 nan 8.380 nan 0.000 0.493 91 W N -0.313 120.999 121.300 0.021 0.000 3.005 91 W HA 0.560 5.220 4.660 0.000 0.000 0.343 91 W C -1.869 174.674 176.519 0.040 0.000 1.243 91 W CA -0.673 56.687 57.345 0.026 0.000 1.186 91 W CB 0.706 30.181 29.460 0.025 0.000 1.453 91 W HN -0.325 nan 8.180 nan 0.000 0.575 92 I N 2.675 123.510 120.570 0.441 0.000 2.499 92 I HA 0.328 4.498 4.170 0.000 0.000 0.288 92 I C -0.544 175.822 176.117 0.414 0.000 1.048 92 I CA -1.005 60.492 61.300 0.328 0.000 1.062 92 I CB 2.435 40.529 38.000 0.157 0.000 1.238 92 I HN 0.381 nan 8.210 nan 0.000 0.426 93 M N 7.333 127.216 119.600 0.471 0.000 2.101 93 M HA 0.461 4.941 4.480 0.000 0.000 0.340 93 M C -1.834 174.593 176.300 0.211 0.000 1.057 93 M CA -0.818 54.679 55.300 0.329 0.000 0.984 93 M CB 1.507 34.352 32.600 0.408 0.000 1.560 93 M HN 0.476 nan 8.290 nan 0.000 0.435 94 L N 7.222 128.485 121.223 0.067 0.000 2.282 94 L HA 0.658 4.998 4.340 0.000 0.000 0.288 94 L C -1.518 175.282 176.870 -0.116 0.000 1.033 94 L CA -0.133 54.680 54.840 -0.046 0.000 0.807 94 L CB 1.253 43.240 42.059 -0.119 0.000 1.209 94 L HN 0.718 nan 8.230 nan 0.000 0.423 95 I N 5.503 126.037 120.570 -0.060 0.000 2.465 95 I HA 0.348 4.518 4.170 0.000 0.000 0.291 95 I C -1.219 174.942 176.117 0.074 0.000 1.014 95 I CA -0.519 60.787 61.300 0.009 0.000 1.093 95 I CB 1.656 39.756 38.000 0.168 0.000 1.267 95 I HN 0.529 nan 8.210 nan 0.000 0.431 96 Y N 5.747 126.102 120.300 0.092 0.000 2.326 96 Y HA 0.432 4.983 4.550 0.000 0.000 0.331 96 Y C 0.105 176.042 175.900 0.062 0.000 0.962 96 Y CA -1.147 57.003 58.100 0.083 0.000 1.167 96 Y CB 1.719 40.233 38.460 0.090 0.000 1.148 96 Y HN 0.433 nan 8.280 nan 0.000 0.463 97 K N 0.761 121.287 120.400 0.210 0.000 2.502 97 K HA 0.554 4.874 4.320 0.000 0.000 0.252 97 K C 0.659 177.301 176.600 0.070 0.000 1.043 97 K CA -0.461 55.906 56.287 0.133 0.000 0.999 97 K CB 1.051 33.623 32.500 0.121 0.000 1.343 97 K HN 0.828 nan 8.250 nan 0.000 0.513 98 G N 0.270 109.097 108.800 0.046 0.000 2.246 98 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 98 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 98 G C 0.379 175.264 174.900 -0.025 0.000 1.055 98 G CA 0.266 45.369 45.100 0.005 0.000 0.851 98 G HN 0.780 nan 8.290 nan 0.000 0.500 99 G N -0.960 107.822 108.800 -0.029 0.000 2.543 99 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 99 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 99 G C -0.067 174.782 174.900 -0.085 0.000 1.310 99 G CA -0.229 44.828 45.100 -0.071 0.000 1.025 99 G HN 0.234 nan 8.290 nan 0.000 0.502 100 D N 0.327 120.667 120.400 -0.100 0.000 2.449 100 D HA 0.099 4.739 4.640 0.000 0.000 0.236 100 D C 0.640 176.867 176.300 -0.122 0.000 1.149 100 D CA 0.616 54.566 54.000 -0.083 0.000 0.878 100 D CB 0.750 41.512 40.800 -0.063 0.000 1.198 100 D HN 0.309 nan 8.370 nan 0.000 0.446 101 E N 0.524 120.689 120.200 -0.057 0.000 2.392 101 E HA 0.033 4.383 4.350 0.000 0.000 0.264 101 E C -0.435 176.161 176.600 -0.006 0.000 1.024 101 E CA -0.101 56.287 56.400 -0.021 0.000 0.903 101 E CB 0.462 30.182 29.700 0.034 0.000 0.963 101 E HN 0.300 nan 8.360 nan 0.000 0.432 102 Y N 1.447 121.779 120.300 0.054 0.000 2.359 102 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 102 Y C 0.365 176.277 175.900 0.020 0.000 1.143 102 Y CA 0.176 58.301 58.100 0.041 0.000 1.318 102 Y CB 0.787 39.255 38.460 0.013 0.000 1.234 102 Y HN 0.392 nan 8.280 nan 0.000 0.522 103 D N 2.412 122.917 120.400 0.175 0.000 2.945 103 D HA 0.134 4.774 4.640 0.000 0.000 0.369 103 D C -0.760 175.594 176.300 0.091 0.000 1.294 103 D CA -0.156 53.909 54.000 0.108 0.000 0.778 103 D CB -0.064 40.785 40.800 0.081 0.000 1.188 103 D HN 0.675 nan 8.370 nan 0.000 0.479 104 N N -1.595 117.149 118.700 0.073 0.000 3.630 104 N HA 0.065 4.805 4.740 0.000 0.000 0.345 104 N C 1.079 176.596 175.510 0.012 0.000 1.621 104 N CA -0.504 52.585 53.050 0.064 0.000 0.678 104 N CB -0.036 38.486 38.487 0.058 0.000 2.628 104 N HN -0.023 nan 8.380 nan 0.000 0.616 105 H N -1.905 117.177 119.070 0.021 0.000 2.518 105 H HA 0.162 4.718 4.556 0.000 0.000 0.289 105 H C 0.479 175.780 175.328 -0.045 0.000 1.051 105 H CA 1.252 57.294 56.048 -0.011 0.000 1.280 105 H CB -0.676 29.075 29.762 -0.019 0.000 1.380 105 H HN 0.431 nan 8.280 nan 0.000 0.566 106 c N 1.108 119.354 118.600 -0.590 0.000 2.576 106 c HA 0.517 5.087 4.570 0.000 0.000 0.267 106 c C 1.637 175.590 174.090 -0.228 0.000 1.364 106 c CA 0.459 56.478 56.329 -0.517 0.000 1.723 106 c CB -1.500 40.462 42.510 -0.914 0.000 1.778 106 c HN 1.131 nan 8.230 nan 0.000 0.572 107 G N 1.466 110.211 108.800 -0.092 0.000 2.587 107 G HA2 -0.179 3.781 3.960 0.000 0.000 0.212 107 G HA3 -0.179 3.781 3.960 0.000 0.000 0.212 107 G C 0.114 175.052 174.900 0.064 0.000 1.327 107 G CA -0.091 45.007 45.100 -0.004 0.000 0.898 107 G HN 0.505 nan 8.290 nan 0.000 0.551 108 R N 0.347 120.895 120.500 0.081 0.000 2.577 108 R HA 0.341 4.681 4.340 0.000 0.000 0.344 108 R C 0.815 177.193 176.300 0.130 0.000 1.037 108 R CA 0.347 56.512 56.100 0.109 0.000 1.102 108 R CB 0.221 30.564 30.300 0.071 0.000 1.313 108 R HN 0.847 nan 8.270 nan 0.000 0.561 109 E N 1.850 122.148 120.200 0.164 0.000 2.415 109 E HA -0.006 4.344 4.350 0.000 0.000 0.262 109 E C -0.775 175.952 176.600 0.212 0.000 1.038 109 E CA -0.287 56.216 56.400 0.172 0.000 0.921 109 E CB 0.691 30.500 29.700 0.183 0.000 0.950 109 E HN 0.122 nan 8.360 nan 0.000 0.438 110 Q N 1.650 121.525 119.800 0.125 0.000 2.394 110 Q HA 0.159 4.499 4.340 0.000 0.000 0.248 110 Q C -0.054 175.967 176.000 0.035 0.000 0.992 110 Q CA -0.201 55.630 55.803 0.046 0.000 0.888 110 Q CB 0.850 29.605 28.738 0.028 0.000 1.257 110 Q HN 0.382 nan 8.270 nan 0.000 0.462 111 R N 1.091 121.493 120.500 -0.165 0.000 2.774 111 R HA 0.285 4.625 4.340 0.000 0.000 0.269 111 R C -0.205 176.095 176.300 0.001 0.000 1.068 111 R CA 0.246 56.216 56.100 -0.216 0.000 1.180 111 R CB 0.563 30.602 30.300 -0.435 0.000 1.077 111 R HN 0.473 nan 8.270 nan 0.000 0.513 112 R N -0.191 120.368 120.500 0.099 0.000 2.651 112 R HA 0.450 4.790 4.340 0.000 0.000 0.278 112 R C -1.457 174.906 176.300 0.105 0.000 1.010 112 R CA -0.770 55.405 56.100 0.124 0.000 0.896 112 R CB 2.337 32.751 30.300 0.190 0.000 1.211 112 R HN 0.616 nan 8.270 nan 0.000 0.456 113 A N 2.395 125.279 122.820 0.107 0.000 2.258 113 A HA 0.556 4.876 4.320 0.000 0.000 0.316 113 A C -0.661 176.942 177.584 0.032 0.000 1.279 113 A CA -0.582 51.519 52.037 0.106 0.000 0.876 113 A CB 1.029 20.080 19.000 0.086 0.000 1.170 113 A HN 0.374 nan 8.150 nan 0.000 0.520 114 V N 3.902 123.829 119.914 0.021 0.000 2.357 114 V HA 0.391 4.511 4.120 0.000 0.000 0.284 114 V C -0.378 175.701 176.094 -0.025 0.000 1.018 114 V CA -0.448 61.827 62.300 -0.043 0.000 0.841 114 V CB 1.392 33.153 31.823 -0.104 0.000 0.991 114 V HN 0.614 nan 8.190 nan 0.000 0.437 115 V N 5.938 125.785 119.914 -0.111 0.000 2.409 115 V HA 0.444 4.564 4.120 0.000 0.000 0.291 115 V C 0.063 176.116 176.094 -0.067 0.000 1.020 115 V CA -0.566 61.652 62.300 -0.136 0.000 0.848 115 V CB 1.736 33.289 31.823 -0.450 0.000 0.990 115 V HN 0.729 nan 8.190 nan 0.000 0.430 116 M N 6.179 125.749 119.600 -0.050 0.000 2.151 116 M HA 0.491 4.971 4.480 0.000 0.000 0.349 116 M C -0.593 175.715 176.300 0.014 0.000 1.284 116 M CA -0.480 54.794 55.300 -0.043 0.000 1.173 116 M CB 0.441 32.965 32.600 -0.128 0.000 1.469 116 M HN 0.469 nan 8.290 nan 0.000 0.439 117 I N 2.829 123.452 120.570 0.088 0.000 2.291 117 I HA 0.183 4.354 4.170 0.000 0.000 0.290 117 I C 0.345 176.559 176.117 0.162 0.000 1.050 117 I CA -0.202 61.159 61.300 0.101 0.000 1.245 117 I CB 0.713 38.773 38.000 0.100 0.000 1.405 117 I HN 0.483 nan 8.210 nan 0.000 0.478 118 S N 4.916 120.687 115.700 0.119 0.000 2.585 118 S HA 0.193 4.663 4.470 0.000 0.000 0.277 118 S C -0.134 174.530 174.600 0.107 0.000 1.241 118 S CA -0.652 57.634 58.200 0.144 0.000 1.041 118 S CB 1.478 64.735 63.200 0.095 0.000 0.987 118 S HN 0.787 nan 8.310 nan 0.000 0.512 119 c N 4.131 122.795 118.600 0.108 0.000 2.642 119 c HA 0.384 4.954 4.570 0.000 0.000 0.420 119 c C 0.021 174.129 174.090 0.030 0.000 1.349 119 c CA -0.161 56.201 56.329 0.055 0.000 1.821 119 c CB -1.109 41.425 42.510 0.039 0.000 2.637 119 c HN 0.872 nan 8.230 nan 0.000 0.605 120 N N 4.226 122.927 118.700 0.002 0.000 2.697 120 N HA 0.235 4.975 4.740 0.000 0.000 0.271 120 N C 0.151 175.609 175.510 -0.085 0.000 1.149 120 N CA -0.482 52.550 53.050 -0.029 0.000 0.939 120 N CB 0.816 39.323 38.487 0.034 0.000 1.534 120 N HN 0.827 nan 8.380 nan 0.000 0.556 121 R N 1.182 121.543 120.500 -0.232 0.000 2.323 121 R HA 0.082 4.422 4.340 0.000 0.000 0.198 121 R C 0.439 176.607 176.300 -0.220 0.000 0.988 121 R CA 0.474 56.431 56.100 -0.237 0.000 1.041 121 R CB 0.172 30.310 30.300 -0.269 0.000 0.926 121 R HN 0.522 nan 8.270 nan 0.000 0.476 122 H N -1.046 118.043 119.070 0.031 0.000 2.563 122 H HA 0.127 4.683 4.556 0.000 0.000 0.264 122 H C 0.451 175.802 175.328 0.037 0.000 0.957 122 H CA 0.560 56.627 56.048 0.032 0.000 1.173 122 H CB 0.802 30.583 29.762 0.031 0.000 1.420 122 H HN -0.047 nan 8.280 nan 0.000 0.551 123 T N -0.169 114.461 114.554 0.127 0.000 2.916 123 T HA 0.278 4.628 4.350 0.000 0.000 0.305 123 T C 0.770 175.518 174.700 0.080 0.000 1.119 123 T CA -0.646 61.517 62.100 0.106 0.000 1.008 123 T CB 1.620 70.558 68.868 0.117 0.000 1.129 123 T HN 0.090 nan 8.240 nan 0.000 0.480 124 L N 2.595 123.868 121.223 0.083 0.000 2.240 124 L HA 0.555 4.895 4.340 0.000 0.000 0.211 124 L C 0.567 177.499 176.870 0.103 0.000 1.106 124 L CA 0.905 55.791 54.840 0.077 0.000 0.793 124 L CB -0.092 42.011 42.059 0.072 0.000 0.927 124 L HN 0.857 nan 8.230 nan 0.000 0.446 125 A N -0.677 122.225 122.820 0.137 0.000 2.562 125 A HA 0.492 4.812 4.320 0.000 0.000 0.305 125 A C -1.622 176.088 177.584 0.211 0.000 1.059 125 A CA -0.571 51.560 52.037 0.157 0.000 0.835 125 A CB 0.938 20.099 19.000 0.269 0.000 1.299 125 A HN 0.167 nan 8.150 nan 0.000 0.392 126 D N 0.800 121.285 120.400 0.143 0.000 2.769 126 D HA 0.418 5.058 4.640 0.000 0.000 0.309 126 D C -0.374 176.019 176.300 0.155 0.000 1.315 126 D CA 0.321 54.432 54.000 0.186 0.000 0.780 126 D CB 0.579 41.475 40.800 0.159 0.000 1.312 126 D HN 0.785 nan 8.370 nan 0.000 0.437 127 N N 0.183 118.988 118.700 0.174 0.000 2.727 127 N HA -0.247 4.493 4.740 0.000 0.000 0.251 127 N C -1.141 174.474 175.510 0.175 0.000 1.040 127 N CA 0.235 53.372 53.050 0.145 0.000 0.712 127 N CB -1.150 37.394 38.487 0.094 0.000 0.912 127 N HN 0.263 nan 8.380 nan 0.000 0.545 128 F N 1.956 121.956 119.950 0.083 0.000 2.421 128 F HA 0.340 4.867 4.527 0.000 0.000 0.358 128 F C 0.160 176.027 175.800 0.113 0.000 1.115 128 F CA -0.370 57.676 58.000 0.077 0.000 1.160 128 F CB 0.443 39.530 39.000 0.145 0.000 1.123 128 F HN 0.091 nan 8.300 nan 0.000 0.508 129 N N 6.477 124.934 118.700 -0.406 0.000 2.396 129 N HA 0.432 5.172 4.740 0.000 0.000 0.275 129 N C -3.051 172.208 175.510 -0.418 0.000 1.218 129 N CA -1.737 51.083 53.050 -0.384 0.000 0.812 129 N CB 1.989 40.380 38.487 -0.159 0.000 1.592 129 N HN 0.225 nan 8.380 nan 0.000 0.480 130 P HA 0.153 nan 4.420 nan 0.000 0.284 130 P C -0.307 176.726 177.300 -0.444 0.000 1.253 130 P CA -0.320 62.421 63.100 -0.599 0.000 0.800 130 P CB 1.808 33.139 31.700 -0.614 0.000 0.961 131 V N 1.024 120.636 119.914 -0.504 0.000 3.455 131 V HA 0.125 4.245 4.120 0.000 0.000 0.250 131 V C 1.029 176.948 176.094 -0.292 0.000 1.230 131 V CA 0.909 63.021 62.300 -0.313 0.000 1.105 131 V CB 0.555 32.230 31.823 -0.246 0.000 0.850 131 V HN 0.701 nan 8.190 nan 0.000 0.461 132 S N 0.075 115.525 115.700 -0.417 0.000 2.546 132 S HA 0.688 5.158 4.470 0.000 0.000 0.272 132 S C -1.386 172.908 174.600 -0.509 0.000 1.140 132 S CA -0.529 57.479 58.200 -0.321 0.000 0.920 132 S CB 1.655 64.788 63.200 -0.112 0.000 1.083 132 S HN 0.528 nan 8.310 nan 0.000 0.476 133 E N 1.532 121.473 120.200 -0.430 0.000 2.447 133 E HA 0.441 4.791 4.350 0.000 0.000 0.279 133 E C -1.805 174.473 176.600 -0.536 0.000 1.053 133 E CA -0.957 55.075 56.400 -0.612 0.000 0.840 133 E CB 0.933 30.441 29.700 -0.321 0.000 1.409 133 E HN 0.351 nan 8.360 nan 0.000 0.461 134 E N 1.561 121.329 120.200 -0.720 0.000 2.489 134 E HA 0.259 4.609 4.350 0.000 0.000 0.232 134 E C -1.413 175.152 176.600 -0.058 0.000 0.990 134 E CA -0.413 55.839 56.400 -0.247 0.000 0.768 134 E CB 0.636 30.340 29.700 0.006 0.000 1.270 134 E HN 0.415 nan 8.360 nan 0.000 0.423 135 R N 3.237 123.665 120.500 -0.120 0.000 2.539 135 R HA 0.456 4.796 4.340 0.000 0.000 0.295 135 R C 0.603 176.768 176.300 -0.224 0.000 1.138 135 R CA 0.364 56.288 56.100 -0.294 0.000 0.936 135 R CB 0.487 30.548 30.300 -0.399 0.000 1.182 135 R HN 0.651 nan 8.270 nan 0.000 0.459 136 G N 4.406 113.154 108.800 -0.086 0.000 2.672 136 G HA2 -0.439 3.521 3.960 0.000 0.000 0.332 136 G HA3 -0.439 3.521 3.960 0.000 0.000 0.332 136 G C 0.650 175.567 174.900 0.028 0.000 1.213 136 G CA 0.670 45.800 45.100 0.050 0.000 0.980 136 G HN 0.563 nan 8.290 nan 0.000 0.548 137 K N 0.452 120.860 120.400 0.013 0.000 2.217 137 K HA 0.154 4.474 4.320 0.000 0.000 0.202 137 K C 1.462 178.045 176.600 -0.028 0.000 1.051 137 K CA 0.869 57.154 56.287 -0.004 0.000 0.952 137 K CB -0.492 32.009 32.500 0.001 0.000 0.736 137 K HN 0.414 nan 8.250 nan 0.000 0.453 138 V N 3.763 123.649 119.914 -0.045 0.000 2.397 138 V HA 0.028 4.148 4.120 0.000 0.000 0.262 138 V C 0.241 176.302 176.094 -0.054 0.000 1.047 138 V CA 0.110 62.371 62.300 -0.065 0.000 1.003 138 V CB -0.035 31.730 31.823 -0.095 0.000 1.037 138 V HN 0.200 nan 8.190 nan 0.000 0.480 139 Q N 3.211 122.992 119.800 -0.031 0.000 2.788 139 Q HA 0.307 4.647 4.340 0.000 0.000 0.261 139 Q C -0.456 175.555 176.000 0.019 0.000 1.029 139 Q CA -0.415 55.412 55.803 0.040 0.000 0.848 139 Q CB 1.034 29.814 28.738 0.070 0.000 1.185 139 Q HN 0.651 nan 8.270 nan 0.000 0.482 140 D N -0.030 120.337 120.400 -0.055 0.000 2.339 140 D HA 0.028 4.668 4.640 0.000 0.000 0.217 140 D C 0.305 176.572 176.300 -0.055 0.000 1.050 140 D CA 0.024 53.993 54.000 -0.052 0.000 0.856 140 D CB 0.247 41.011 40.800 -0.060 0.000 0.922 140 D HN 0.497 nan 8.370 nan 0.000 0.518 141 c N 0.971 119.490 118.600 -0.135 0.000 4.114 141 c HA -0.240 4.330 4.570 0.000 0.000 0.300 141 c C 0.155 174.230 174.090 -0.025 0.000 1.423 141 c CA 0.213 56.351 56.329 -0.319 0.000 2.034 141 c CB -2.835 39.438 42.510 -0.395 0.000 1.299 141 c HN 0.439 nan 8.230 nan 0.000 0.727 142 F N -1.010 118.833 119.950 -0.179 0.000 2.652 142 F HA 0.537 5.064 4.527 0.000 0.000 0.320 142 F C -0.960 174.720 175.800 -0.200 0.000 1.115 142 F CA -0.828 57.136 58.000 -0.059 0.000 1.053 142 F CB 0.877 39.822 39.000 -0.091 0.000 1.297 142 F HN 0.076 nan 8.300 nan 0.000 0.471 143 Y N 6.828 126.805 120.300 -0.538 0.000 2.342 143 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 143 Y C -0.987 174.334 175.900 -0.964 0.000 0.965 143 Y CA -0.844 56.902 58.100 -0.590 0.000 1.159 143 Y CB 1.732 40.132 38.460 -0.099 0.000 1.157 143 Y HN 0.507 nan 8.280 nan 0.000 0.486 144 L N 5.364 126.014 121.223 -0.955 0.000 2.406 144 L HA 0.701 5.041 4.340 0.000 0.000 0.272 144 L C -1.916 174.428 176.870 -0.877 0.000 0.980 144 L CA -0.867 53.536 54.840 -0.728 0.000 0.831 144 L CB 0.476 42.267 42.059 -0.448 0.000 1.253 144 L HN 0.333 nan 8.230 nan 0.000 0.406 145 F N 2.277 122.048 119.950 -0.298 0.000 2.598 145 F HA 0.757 5.284 4.527 0.000 0.000 0.327 145 F C 0.039 175.704 175.800 -0.226 0.000 1.057 145 F CA -0.549 57.261 58.000 -0.318 0.000 0.957 145 F CB 1.866 40.684 39.000 -0.303 0.000 1.278 145 F HN 0.576 nan 8.300 nan 0.000 0.484 146 E N 1.463 121.647 120.200 -0.026 0.000 2.367 146 E HA 0.782 5.132 4.350 0.000 0.000 0.273 146 E C -1.311 175.327 176.600 0.062 0.000 0.903 146 E CA -1.115 55.276 56.400 -0.014 0.000 0.764 146 E CB 3.206 32.868 29.700 -0.064 0.000 1.252 146 E HN 0.749 nan 8.360 nan 0.000 0.446 147 M N 0.052 119.688 119.600 0.061 0.000 2.833 147 M HA 0.555 5.035 4.480 0.000 0.000 0.270 147 M C -2.138 174.189 176.300 0.045 0.000 1.209 147 M CA -0.920 54.426 55.300 0.076 0.000 0.826 147 M CB 2.422 35.062 32.600 0.068 0.000 1.657 147 M HN 0.307 nan 8.290 nan 0.000 0.492 148 D N 1.290 121.717 120.400 0.047 0.000 2.269 148 D HA 0.773 5.413 4.640 0.000 0.000 0.244 148 D C -1.359 174.968 176.300 0.044 0.000 0.992 148 D CA -0.003 54.028 54.000 0.053 0.000 0.894 148 D CB 2.186 43.026 40.800 0.067 0.000 1.248 148 D HN 0.694 nan 8.370 nan 0.000 0.468 149 S N -0.708 115.020 115.700 0.047 0.000 2.579 149 S HA 0.138 4.608 4.470 0.000 0.000 0.290 149 S C 0.648 175.268 174.600 0.033 0.000 1.123 149 S CA -0.369 57.857 58.200 0.044 0.000 0.894 149 S CB 0.887 64.112 63.200 0.040 0.000 1.095 149 S HN 0.314 nan 8.310 nan 0.000 0.450 150 S N 3.906 119.620 115.700 0.024 0.000 2.447 150 S HA -0.050 4.420 4.470 0.000 0.000 0.233 150 S C 1.623 176.226 174.600 0.005 0.000 1.006 150 S CA 0.781 58.983 58.200 0.003 0.000 0.957 150 S CB -0.498 62.701 63.200 -0.002 0.000 0.773 150 S HN 0.608 nan 8.310 nan 0.000 0.507 151 L N 1.501 122.734 121.223 0.016 0.000 2.265 151 L HA 0.207 4.547 4.340 0.000 0.000 0.215 151 L C 2.559 179.438 176.870 0.015 0.000 1.117 151 L CA 1.075 55.923 54.840 0.012 0.000 0.782 151 L CB -1.160 40.910 42.059 0.020 0.000 0.914 151 L HN 0.516 nan 8.230 nan 0.000 0.441 152 A N -2.409 120.427 122.820 0.028 0.000 2.275 152 A HA 0.069 4.389 4.320 0.000 0.000 0.212 152 A C 0.952 178.544 177.584 0.012 0.000 1.201 152 A CA -0.246 51.813 52.037 0.036 0.000 0.843 152 A CB -0.669 18.380 19.000 0.082 0.000 0.873 152 A HN 0.349 nan 8.150 nan 0.000 0.492 153 c N 0.843 119.443 118.600 -0.000 0.000 2.527 153 c HA 0.621 5.191 4.570 0.000 0.000 0.396 153 c C 0.920 174.993 174.090 -0.029 0.000 1.289 153 c CA 0.153 56.473 56.329 -0.015 0.000 2.047 153 c CB -0.500 41.998 42.510 -0.021 0.000 2.568 153 c HN 0.730 nan 8.230 nan 0.000 0.573 154 S N 0.000 115.676 115.700 -0.040 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 154 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517