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 1io3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDAASGEQVF KQCLVCHSIG PGAKNKVGPV LNGLFGRHSG TIEGFAYSDA DATA SEQUENCE NKNSGITWTE EVFREYIRDP KAKIPGTKMI FAGVKDEQKV SDLIAYIKQF DATA SEQUENCE NADGSKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.015 176.000 0.026 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 2 D N 0.741 121.162 120.400 0.036 0.000 2.374 2 D HA 0.419 5.058 4.640 -0.001 0.000 0.240 2 D C 0.554 176.891 176.300 0.062 0.000 1.229 2 D CA 0.569 54.592 54.000 0.039 0.000 0.895 2 D CB 1.227 42.046 40.800 0.032 0.000 1.046 2 D HN 0.616 nan 8.370 nan 0.000 0.498 3 A N 4.168 127.029 122.820 0.069 0.000 1.908 3 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 3 A C 2.132 179.792 177.584 0.126 0.000 1.181 3 A CA 1.888 54.005 52.037 0.134 0.000 0.627 3 A CB -0.637 18.424 19.000 0.102 0.000 0.818 3 A HN 0.628 nan 8.150 nan 0.000 0.445 4 A N -0.660 122.199 122.820 0.065 0.000 1.940 4 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 4 A C 2.409 179.989 177.584 -0.007 0.000 1.176 4 A CA 2.127 54.180 52.037 0.028 0.000 0.631 4 A CB -0.743 18.269 19.000 0.021 0.000 0.814 4 A HN 0.470 nan 8.150 nan 0.000 0.446 5 S N -0.575 115.133 115.700 0.013 0.000 2.406 5 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 5 S C 2.027 176.628 174.600 0.002 0.000 1.020 5 S CA 0.787 58.992 58.200 0.009 0.000 0.965 5 S CB -0.459 62.757 63.200 0.027 0.000 0.798 5 S HN 0.757 nan 8.310 nan 0.000 0.488 6 G N 1.283 110.101 108.800 0.029 0.000 2.432 6 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 6 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 6 G C 1.175 175.963 174.900 -0.185 0.000 1.135 6 G CA 0.891 46.026 45.100 0.059 0.000 0.767 6 G HN 0.596 nan 8.290 nan 0.000 0.550 7 E N -0.233 119.683 120.200 -0.473 0.000 2.110 7 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 7 E C 2.453 178.873 176.600 -0.300 0.000 0.988 7 E CA 0.998 56.889 56.400 -0.848 0.000 0.804 7 E CB -0.004 29.356 29.700 -0.567 0.000 0.745 7 E HN 0.294 nan 8.360 nan 0.000 0.458 8 Q N -0.090 119.630 119.800 -0.134 0.000 2.123 8 Q HA -0.069 4.271 4.340 -0.001 0.000 0.199 8 Q C 2.370 178.370 176.000 0.001 0.000 0.966 8 Q CA 0.952 56.729 55.803 -0.044 0.000 0.845 8 Q CB -0.132 28.594 28.738 -0.020 0.000 0.907 8 Q HN 0.274 nan 8.270 nan 0.000 0.439 9 V N 0.516 120.444 119.914 0.023 0.000 2.427 9 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 9 V C 1.976 178.131 176.094 0.100 0.000 1.051 9 V CA 1.421 63.767 62.300 0.077 0.000 1.048 9 V CB -0.711 31.184 31.823 0.120 0.000 0.666 9 V HN 0.198 nan 8.190 nan 0.000 0.456 10 F N 0.875 120.792 119.950 -0.055 0.000 2.408 10 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 10 F C 2.240 178.026 175.800 -0.024 0.000 1.090 10 F CA 1.395 59.383 58.000 -0.020 0.000 1.427 10 F CB -0.148 38.828 39.000 -0.041 0.000 1.070 10 F HN 0.031 nan 8.300 nan 0.000 0.549 11 K N 0.234 120.645 120.400 0.018 0.000 2.152 11 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 11 K C 2.105 178.645 176.600 -0.100 0.000 1.048 11 K CA 1.845 58.117 56.287 -0.025 0.000 0.933 11 K CB -0.181 32.322 32.500 0.005 0.000 0.721 11 K HN 0.555 nan 8.250 nan 0.000 0.447 12 Q N -0.533 119.207 119.800 -0.100 0.000 2.230 12 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 12 Q C 2.001 177.857 176.000 -0.239 0.000 0.963 12 Q CA 1.320 57.075 55.803 -0.080 0.000 0.866 12 Q CB -0.211 28.565 28.738 0.063 0.000 0.931 12 Q HN 0.308 nan 8.270 nan 0.000 0.452 13 C N 0.593 119.620 119.300 -0.455 0.000 2.475 13 C HA 0.047 4.506 4.460 -0.001 0.000 0.279 13 C C 2.338 177.015 174.990 -0.523 0.000 1.322 13 C CA -0.253 58.392 59.018 -0.622 0.000 1.734 13 C CB -0.950 26.155 27.740 -1.058 0.000 2.005 13 C HN 0.462 nan 8.230 nan 0.000 0.495 14 L N 1.529 122.434 121.223 -0.529 0.000 2.197 14 L HA -0.136 4.204 4.340 -0.001 0.000 0.215 14 L C 2.437 179.241 176.870 -0.111 0.000 1.095 14 L CA 1.674 56.398 54.840 -0.193 0.000 0.764 14 L CB -0.669 41.382 42.059 -0.014 0.000 0.897 14 L HN 0.240 nan 8.230 nan 0.000 0.436 15 V N -1.760 118.074 119.914 -0.133 0.000 2.392 15 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 15 V C 2.229 178.248 176.094 -0.124 0.000 1.059 15 V CA 1.961 64.202 62.300 -0.098 0.000 1.051 15 V CB -0.631 31.142 31.823 -0.084 0.000 0.658 15 V HN 0.656 nan 8.190 nan 0.000 0.455 16 C N -2.645 116.533 119.300 -0.202 0.000 3.097 16 C HA 0.315 4.774 4.460 -0.001 0.000 0.335 16 C C 0.929 175.681 174.990 -0.398 0.000 1.283 16 C CA -0.517 58.319 59.018 -0.305 0.000 1.778 16 C CB -0.482 27.005 27.740 -0.423 0.000 2.365 16 C HN 0.504 nan 8.230 nan 0.000 0.627 17 H N 0.442 119.405 119.070 -0.178 0.000 2.569 17 H HA 0.512 5.067 4.556 -0.002 0.000 0.357 17 H C -0.677 174.632 175.328 -0.030 0.000 1.153 17 H CA 0.234 56.199 56.048 -0.139 0.000 1.193 17 H CB 1.832 31.486 29.762 -0.178 0.000 1.602 17 H HN 0.099 nan 8.280 nan 0.000 0.523 18 S N 1.800 117.578 115.700 0.130 0.000 2.578 18 S HA 0.622 5.092 4.470 -0.001 0.000 0.301 18 S C -0.247 174.366 174.600 0.022 0.000 1.091 18 S CA -0.631 57.619 58.200 0.084 0.000 1.032 18 S CB 1.533 64.742 63.200 0.015 0.000 1.064 18 S HN 0.504 nan 8.310 nan 0.000 0.508 19 I N 0.705 121.215 120.570 -0.101 0.000 2.918 19 I HA 0.657 4.826 4.170 -0.001 0.000 0.301 19 I C -0.182 175.614 176.117 -0.534 0.000 1.312 19 I CA 0.308 61.350 61.300 -0.430 0.000 1.007 19 I CB 1.798 39.329 38.000 -0.781 0.000 1.281 19 I HN 0.896 nan 8.210 nan 0.000 0.440 20 G N 5.194 113.592 108.800 -0.669 0.000 2.549 20 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.404 20 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.404 20 G C -3.208 171.637 174.900 -0.091 0.000 1.292 20 G CA -0.960 43.944 45.100 -0.328 0.000 0.935 20 G HN 0.458 nan 8.290 nan 0.000 0.512 21 P HA 0.403 nan 4.420 nan 0.000 0.271 21 P C 1.039 178.335 177.300 -0.007 0.000 1.218 21 P CA 1.853 64.959 63.100 0.010 0.000 0.780 21 P CB 0.783 32.502 31.700 0.031 0.000 0.901 22 G N 1.265 110.062 108.800 -0.005 0.000 2.166 22 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 22 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 22 G C 0.486 175.379 174.900 -0.012 0.000 0.986 22 G CA 0.124 45.221 45.100 -0.005 0.000 0.683 22 G HN 0.869 nan 8.290 nan 0.000 0.527 23 A N 0.034 122.836 122.820 -0.029 0.000 2.511 23 A HA 0.539 4.858 4.320 -0.001 0.000 0.242 23 A C 0.775 178.348 177.584 -0.018 0.000 1.069 23 A CA 1.196 53.212 52.037 -0.035 0.000 0.763 23 A CB 0.439 19.396 19.000 -0.073 0.000 1.001 23 A HN 1.164 nan 8.150 nan 0.000 0.498 24 K N 2.549 122.944 120.400 -0.009 0.000 2.400 24 K HA 0.345 4.665 4.320 -0.001 0.000 0.246 24 K C -0.984 175.619 176.600 0.005 0.000 0.995 24 K CA -0.875 55.414 56.287 0.002 0.000 0.840 24 K CB 0.712 33.216 32.500 0.007 0.000 1.293 24 K HN 0.511 nan 8.250 nan 0.000 0.445 25 N N 1.492 120.206 118.700 0.023 0.000 2.492 25 N HA 0.147 4.886 4.740 -0.001 0.000 0.260 25 N C -0.124 175.410 175.510 0.041 0.000 1.215 25 N CA 0.138 53.212 53.050 0.041 0.000 0.923 25 N CB 0.865 39.431 38.487 0.132 0.000 1.092 25 N HN 0.488 nan 8.380 nan 0.000 0.448 26 K N 0.469 120.882 120.400 0.021 0.000 2.221 26 K HA 0.322 4.642 4.320 -0.001 0.000 0.294 26 K C 1.283 177.909 176.600 0.043 0.000 0.960 26 K CA -0.657 55.634 56.287 0.007 0.000 1.024 26 K CB -0.307 32.168 32.500 -0.042 0.000 3.406 26 K HN -0.022 nan 8.250 nan 0.000 1.152 27 V N 1.302 121.200 119.914 -0.027 0.000 2.490 27 V HA -0.085 4.035 4.120 -0.001 0.000 0.250 27 V C 1.045 177.161 176.094 0.037 0.000 1.061 27 V CA 1.802 64.103 62.300 0.001 0.000 1.064 27 V CB -0.283 31.500 31.823 -0.067 0.000 0.670 27 V HN 0.674 nan 8.190 nan 0.000 0.461 28 G N -0.405 108.242 108.800 -0.255 0.000 2.568 28 G HA2 0.623 4.583 3.960 -0.001 0.000 0.313 28 G HA3 0.623 4.583 3.960 -0.001 0.000 0.313 28 G C -3.049 171.457 174.900 -0.657 0.000 1.227 28 G CA -1.371 43.365 45.100 -0.607 0.000 0.979 28 G HN 0.072 nan 8.290 nan 0.000 0.486 29 P HA 0.244 nan 4.420 nan 0.000 0.274 29 P C 0.212 177.428 177.300 -0.139 0.000 1.237 29 P CA -0.358 62.338 63.100 -0.674 0.000 0.793 29 P CB 1.235 32.427 31.700 -0.847 0.000 0.977 30 V N 2.962 122.815 119.914 -0.103 0.000 2.763 30 V HA -0.066 4.054 4.120 -0.001 0.000 0.306 30 V C 1.658 177.688 176.094 -0.107 0.000 1.059 30 V CA 0.620 62.883 62.300 -0.060 0.000 1.138 30 V CB -0.294 31.499 31.823 -0.051 0.000 0.940 30 V HN 0.413 nan 8.190 nan 0.000 0.489 31 L N 3.581 124.720 121.223 -0.139 0.000 2.818 31 L HA 0.277 4.616 4.340 -0.001 0.000 0.243 31 L C 0.518 177.241 176.870 -0.245 0.000 1.185 31 L CA -0.220 54.482 54.840 -0.231 0.000 0.988 31 L CB -0.238 41.673 42.059 -0.246 0.000 1.292 31 L HN 0.610 nan 8.230 nan 0.000 0.519 32 N N 1.316 119.901 118.700 -0.191 0.000 2.513 32 N HA 0.163 4.903 4.740 -0.001 0.000 0.268 32 N C 1.048 176.499 175.510 -0.098 0.000 1.180 32 N CA 0.824 53.784 53.050 -0.150 0.000 0.948 32 N CB 1.261 39.685 38.487 -0.104 0.000 1.083 32 N HN 0.295 nan 8.380 nan 0.000 0.455 33 G N 1.431 110.195 108.800 -0.060 0.000 2.338 33 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.296 33 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.296 33 G C 0.859 175.700 174.900 -0.098 0.000 1.040 33 G CA 0.439 45.515 45.100 -0.040 0.000 1.004 33 G HN 0.557 nan 8.290 nan 0.000 0.509 34 L N -0.402 120.677 121.223 -0.241 0.000 2.023 34 L HA 0.436 4.775 4.340 -0.001 0.000 0.205 34 L C 1.517 178.163 176.870 -0.373 0.000 1.073 34 L CA 1.061 55.647 54.840 -0.424 0.000 0.745 34 L CB -0.396 41.184 42.059 -0.798 0.000 0.900 34 L HN 0.206 nan 8.230 nan 0.000 0.435 35 F N 0.969 120.870 119.950 -0.080 0.000 2.578 35 F HA 0.424 4.950 4.527 -0.002 0.000 0.381 35 F C 1.637 177.453 175.800 0.027 0.000 1.069 35 F CA 0.681 58.672 58.000 -0.014 0.000 1.231 35 F CB 0.091 39.052 39.000 -0.064 0.000 1.086 35 F HN 0.313 nan 8.300 nan 0.000 0.564 36 G N 2.371 111.311 108.800 0.234 0.000 2.234 36 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.235 36 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.235 36 G C 0.466 175.418 174.900 0.087 0.000 0.997 36 G CA -0.056 45.121 45.100 0.129 0.000 0.623 36 G HN 0.804 nan 8.290 nan 0.000 0.514 37 R N 0.976 121.548 120.500 0.120 0.000 2.490 37 R HA 0.501 4.841 4.340 -0.001 0.000 0.278 37 R C -0.213 176.156 176.300 0.116 0.000 1.069 37 R CA -0.585 55.602 56.100 0.145 0.000 1.080 37 R CB 0.338 30.716 30.300 0.130 0.000 1.030 37 R HN 0.367 nan 8.270 nan 0.000 0.491 38 H N 1.358 120.457 119.070 0.048 0.000 2.652 38 H HA 0.035 4.590 4.556 -0.001 0.000 0.349 38 H C 0.216 175.523 175.328 -0.034 0.000 1.099 38 H CA 0.318 56.339 56.048 -0.045 0.000 1.417 38 H CB 1.394 31.121 29.762 -0.060 0.000 1.457 38 H HN 0.784 nan 8.280 nan 0.000 0.568 39 S N 1.350 116.979 115.700 -0.119 0.000 2.568 39 S HA 0.144 4.614 4.470 -0.001 0.000 0.282 39 S C 1.264 175.744 174.600 -0.199 0.000 1.338 39 S CA -0.007 58.149 58.200 -0.072 0.000 1.045 39 S CB 0.697 63.718 63.200 -0.299 0.000 0.873 39 S HN 0.984 nan 8.310 nan 0.000 0.516 40 G N 1.895 110.387 108.800 -0.513 0.000 2.221 40 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.265 40 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.265 40 G C 0.466 175.019 174.900 -0.579 0.000 1.041 40 G CA 0.728 45.045 45.100 -1.305 0.000 0.807 40 G HN 1.863 nan 8.290 nan 0.000 0.502 41 T N -2.836 111.640 114.554 -0.131 0.000 3.043 41 T HA 0.503 4.852 4.350 -0.001 0.000 0.272 41 T C 0.887 175.719 174.700 0.221 0.000 0.990 41 T CA -0.363 61.791 62.100 0.089 0.000 0.897 41 T CB 0.548 69.456 68.868 0.067 0.000 1.111 41 T HN 0.209 nan 8.240 nan 0.000 0.529 42 I N 4.634 125.420 120.570 0.360 0.000 2.598 42 I HA 0.115 4.285 4.170 -0.001 0.000 0.284 42 I C 0.780 177.059 176.117 0.271 0.000 1.140 42 I CA -0.313 61.146 61.300 0.266 0.000 1.420 42 I CB 0.260 38.389 38.000 0.215 0.000 1.387 42 I HN 0.492 nan 8.210 nan 0.000 0.553 43 E N 5.913 126.213 120.200 0.167 0.000 2.384 43 E HA 0.223 4.573 4.350 -0.001 0.000 0.266 43 E C 0.933 177.612 176.600 0.131 0.000 1.012 43 E CA 0.329 56.812 56.400 0.138 0.000 0.901 43 E CB 0.571 30.324 29.700 0.088 0.000 0.967 43 E HN 0.868 nan 8.360 nan 0.000 0.435 44 G N 2.433 111.304 108.800 0.118 0.000 2.217 44 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 44 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 44 G C -0.250 174.704 174.900 0.090 0.000 0.990 44 G CA 0.142 45.293 45.100 0.085 0.000 0.627 44 G HN 0.539 nan 8.290 nan 0.000 0.522 45 F N 2.142 122.066 119.950 -0.043 0.000 2.404 45 F HA 0.700 5.227 4.527 -0.001 0.000 0.339 45 F C 0.492 176.196 175.800 -0.162 0.000 1.105 45 F CA -0.581 57.312 58.000 -0.178 0.000 1.087 45 F CB 1.572 40.331 39.000 -0.400 0.000 1.143 45 F HN 0.374 nan 8.300 nan 0.000 0.491 46 A N 6.642 128.817 122.820 -1.075 0.000 2.650 46 A HA 0.349 4.669 4.320 -0.001 0.000 0.320 46 A C -1.216 175.977 177.584 -0.651 0.000 1.466 46 A CA -0.266 51.393 52.037 -0.629 0.000 1.099 46 A CB -1.130 17.590 19.000 -0.467 0.000 1.136 46 A HN 0.756 nan 8.150 nan 0.000 0.532 47 Y N 1.373 121.615 120.300 -0.097 0.000 2.314 47 Y HA 0.314 4.863 4.550 -0.001 0.000 0.334 47 Y C 1.535 177.476 175.900 0.068 0.000 1.266 47 Y CA 0.644 58.835 58.100 0.151 0.000 1.391 47 Y CB 0.954 39.562 38.460 0.246 0.000 1.306 47 Y HN 0.726 nan 8.280 nan 0.000 0.558 48 S N -0.263 115.622 115.700 0.310 0.000 2.624 48 S HA 0.083 4.553 4.470 -0.001 0.000 0.263 48 S C 0.443 175.141 174.600 0.164 0.000 1.287 48 S CA -0.653 57.655 58.200 0.180 0.000 0.990 48 S CB 0.959 64.262 63.200 0.173 0.000 0.950 48 S HN 0.671 nan 8.310 nan 0.000 0.561 49 D N 1.218 121.681 120.400 0.104 0.000 2.117 49 D HA 0.006 4.645 4.640 -0.001 0.000 0.198 49 D C 2.281 178.625 176.300 0.074 0.000 0.982 49 D CA 1.696 55.742 54.000 0.076 0.000 0.828 49 D CB -0.945 39.886 40.800 0.052 0.000 0.967 49 D HN 0.708 nan 8.370 nan 0.000 0.464 50 A N 1.105 123.978 122.820 0.087 0.000 1.927 50 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 50 A C 2.060 179.699 177.584 0.092 0.000 1.185 50 A CA 1.976 54.066 52.037 0.087 0.000 0.639 50 A CB -0.601 18.463 19.000 0.107 0.000 0.820 50 A HN 0.211 nan 8.150 nan 0.000 0.451 51 N N -0.488 118.293 118.700 0.136 0.000 2.220 51 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 51 N C 1.793 177.298 175.510 -0.009 0.000 1.023 51 N CA 1.611 54.738 53.050 0.127 0.000 0.856 51 N CB -0.292 38.375 38.487 0.300 0.000 0.997 51 N HN 0.588 nan 8.380 nan 0.000 0.429 52 K N 0.254 120.652 120.400 -0.003 0.000 2.103 52 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 52 K C 0.480 177.044 176.600 -0.061 0.000 1.048 52 K CA 1.268 57.505 56.287 -0.084 0.000 0.930 52 K CB 0.078 32.590 32.500 0.021 0.000 0.716 52 K HN 0.165 nan 8.250 nan 0.000 0.444 53 N N 0.064 118.751 118.700 -0.021 0.000 2.235 53 N HA -0.019 4.720 4.740 -0.001 0.000 0.209 53 N C 0.952 176.443 175.510 -0.032 0.000 1.122 53 N CA 0.492 53.529 53.050 -0.022 0.000 0.845 53 N CB 0.953 39.438 38.487 -0.003 0.000 1.004 53 N HN 0.238 nan 8.380 nan 0.000 0.499 54 S N -0.124 115.547 115.700 -0.050 0.000 2.423 54 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 54 S C 1.668 176.212 174.600 -0.093 0.000 1.014 54 S CA 0.985 59.145 58.200 -0.066 0.000 0.965 54 S CB -0.376 62.771 63.200 -0.088 0.000 0.785 54 S HN 0.372 nan 8.310 nan 0.000 0.495 55 G N 0.823 109.564 108.800 -0.098 0.000 2.148 55 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 55 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 55 G C 0.018 174.827 174.900 -0.152 0.000 0.981 55 G CA 0.337 45.387 45.100 -0.083 0.000 0.670 55 G HN 0.607 nan 8.290 nan 0.000 0.528 56 I N 1.085 121.484 120.570 -0.284 0.000 2.519 56 I HA 0.402 4.572 4.170 -0.001 0.000 0.287 56 I C 0.553 176.310 176.117 -0.600 0.000 1.047 56 I CA 0.127 61.136 61.300 -0.484 0.000 1.381 56 I CB 1.343 38.867 38.000 -0.793 0.000 1.417 56 I HN 0.036 nan 8.210 nan 0.000 0.540 57 T N 4.472 118.679 114.554 -0.579 0.000 2.792 57 T HA 0.281 4.630 4.350 -0.001 0.000 0.280 57 T C -0.973 173.481 174.700 -0.409 0.000 0.990 57 T CA -0.384 61.357 62.100 -0.599 0.000 0.960 57 T CB 0.520 69.056 68.868 -0.554 0.000 0.939 57 T HN 0.316 nan 8.240 nan 0.000 0.439 58 W N 4.010 125.234 121.300 -0.126 0.000 2.585 58 W HA 0.353 5.012 4.660 -0.000 0.000 0.337 58 W C 1.099 177.707 176.519 0.148 0.000 1.226 58 W CA -0.749 56.593 57.345 -0.004 0.000 1.463 58 W CB 0.082 29.482 29.460 -0.100 0.000 1.458 58 W HN 0.613 nan 8.180 nan 0.000 0.458 59 T N -1.504 113.305 114.554 0.425 0.000 2.950 59 T HA 0.297 4.647 4.350 -0.001 0.000 0.288 59 T C 0.916 175.881 174.700 0.442 0.000 1.035 59 T CA -0.821 61.483 62.100 0.340 0.000 1.028 59 T CB 1.898 70.859 68.868 0.154 0.000 1.109 59 T HN 0.465 nan 8.240 nan 0.000 0.514 60 E N 0.075 120.362 120.200 0.145 0.000 2.118 60 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 60 E C 1.907 178.663 176.600 0.260 0.000 0.992 60 E CA 1.243 57.671 56.400 0.047 0.000 0.804 60 E CB 0.029 29.613 29.700 -0.193 0.000 0.741 60 E HN 0.795 nan 8.360 nan 0.000 0.458 61 E N 0.603 120.915 120.200 0.186 0.000 2.028 61 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 61 E C 2.196 178.935 176.600 0.232 0.000 0.988 61 E CA 1.049 57.551 56.400 0.170 0.000 0.799 61 E CB 0.163 29.925 29.700 0.102 0.000 0.755 61 E HN 0.070 nan 8.360 nan 0.000 0.447 62 V N 1.113 121.183 119.914 0.260 0.000 2.427 62 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 62 V C 2.178 178.558 176.094 0.476 0.000 1.051 62 V CA 1.752 64.214 62.300 0.270 0.000 1.048 62 V CB -0.665 31.244 31.823 0.144 0.000 0.666 62 V HN 0.320 nan 8.190 nan 0.000 0.456 63 F N 1.408 121.658 119.950 0.500 0.000 2.171 63 F HA -0.191 4.335 4.527 -0.001 0.000 0.300 63 F C 2.573 178.620 175.800 0.411 0.000 1.090 63 F CA 2.143 60.467 58.000 0.541 0.000 1.293 63 F CB -0.235 39.093 39.000 0.546 0.000 1.013 63 F HN -0.027 nan 8.300 nan 0.000 0.486 64 R N 0.494 121.214 120.500 0.368 0.000 2.092 64 R HA -0.191 4.148 4.340 -0.001 0.000 0.231 64 R C 2.343 178.699 176.300 0.095 0.000 1.119 64 R CA 1.793 58.004 56.100 0.186 0.000 0.970 64 R CB -0.539 29.894 30.300 0.221 0.000 0.864 64 R HN 0.534 nan 8.270 nan 0.000 0.440 65 E N -0.609 119.680 120.200 0.149 0.000 2.072 65 E HA -0.235 4.114 4.350 -0.001 0.000 0.190 65 E C 1.723 178.396 176.600 0.121 0.000 0.982 65 E CA 1.028 57.498 56.400 0.117 0.000 0.803 65 E CB -0.244 29.533 29.700 0.128 0.000 0.755 65 E HN 0.491 nan 8.360 nan 0.000 0.453 66 Y N 0.601 120.931 120.300 0.051 0.000 2.133 66 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 66 Y C 2.115 177.988 175.900 -0.045 0.000 1.134 66 Y CA 1.548 59.686 58.100 0.062 0.000 1.133 66 Y CB -0.250 38.364 38.460 0.256 0.000 0.987 66 Y HN 0.087 nan 8.280 nan 0.000 0.502 67 I N 0.941 121.352 120.570 -0.266 0.000 2.567 67 I HA -0.221 3.949 4.170 -0.001 0.000 0.257 67 I C 2.490 178.498 176.117 -0.182 0.000 1.184 67 I CA 1.202 62.292 61.300 -0.350 0.000 1.451 67 I CB -0.593 37.118 38.000 -0.481 0.000 1.089 67 I HN 0.216 nan 8.210 nan 0.000 0.441 68 R N -0.155 120.265 120.500 -0.132 0.000 2.075 68 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 68 R C 0.107 176.336 176.300 -0.118 0.000 1.126 68 R CA 1.343 57.392 56.100 -0.085 0.000 0.963 68 R CB 0.099 30.377 30.300 -0.036 0.000 0.858 68 R HN 0.237 nan 8.270 nan 0.000 0.435 69 D N -1.739 118.577 120.400 -0.141 0.000 2.584 69 D HA 0.151 4.790 4.640 -0.001 0.000 0.238 69 D C -2.232 173.963 176.300 -0.174 0.000 1.302 69 D CA -1.707 52.210 54.000 -0.138 0.000 0.884 69 D CB 1.330 42.085 40.800 -0.075 0.000 1.456 69 D HN -0.181 nan 8.370 nan 0.000 0.528 70 P HA -0.209 nan 4.420 nan 0.000 0.215 70 P C 1.221 178.486 177.300 -0.058 0.000 1.163 70 P CA 1.865 64.720 63.100 -0.408 0.000 0.894 70 P CB 0.138 31.597 31.700 -0.402 0.000 0.791 71 K N -0.663 119.724 120.400 -0.022 0.000 2.360 71 K HA 0.030 4.350 4.320 -0.001 0.000 0.201 71 K C 1.842 178.464 176.600 0.038 0.000 1.046 71 K CA 1.463 57.770 56.287 0.034 0.000 0.945 71 K CB -0.725 31.786 32.500 0.018 0.000 0.750 71 K HN 0.009 nan 8.250 nan 0.000 0.464 72 A N 1.419 124.250 122.820 0.018 0.000 1.975 72 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 72 A C 2.068 179.688 177.584 0.061 0.000 1.170 72 A CA 1.150 53.203 52.037 0.027 0.000 0.656 72 A CB -0.190 18.814 19.000 0.006 0.000 0.821 72 A HN 0.284 nan 8.150 nan 0.000 0.449 73 K N -0.246 120.216 120.400 0.104 0.000 2.262 73 K HA 0.230 4.549 4.320 -0.001 0.000 0.200 73 K C 0.086 176.789 176.600 0.172 0.000 1.049 73 K CA 0.870 57.254 56.287 0.160 0.000 0.979 73 K CB 0.011 32.682 32.500 0.285 0.000 0.773 73 K HN 0.359 nan 8.250 nan 0.000 0.474 74 I N 3.242 123.935 120.570 0.205 0.000 2.796 74 I HA 0.252 4.422 4.170 -0.001 0.000 0.279 74 I C -2.506 173.697 176.117 0.143 0.000 1.289 74 I CA -2.214 59.198 61.300 0.187 0.000 1.021 74 I CB 1.547 39.722 38.000 0.291 0.000 1.414 74 I HN -0.084 nan 8.210 nan 0.000 0.562 75 P HA 0.064 nan 4.420 nan 0.000 0.265 75 P C 0.991 178.339 177.300 0.080 0.000 1.193 75 P CA 0.961 64.106 63.100 0.074 0.000 0.765 75 P CB 0.881 32.612 31.700 0.052 0.000 0.823 76 G N 1.213 110.059 108.800 0.076 0.000 2.176 76 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.253 76 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.253 76 G C 0.461 175.423 174.900 0.104 0.000 0.979 76 G CA 0.282 45.428 45.100 0.077 0.000 0.641 76 G HN 0.817 nan 8.290 nan 0.000 0.530 77 T N -0.073 114.562 114.554 0.135 0.000 2.932 77 T HA 0.359 4.709 4.350 -0.001 0.000 0.312 77 T C 1.687 176.482 174.700 0.158 0.000 1.071 77 T CA 0.944 63.152 62.100 0.181 0.000 1.128 77 T CB 0.480 69.498 68.868 0.250 0.000 0.984 77 T HN 0.318 nan 8.240 nan 0.000 0.549 78 K N 2.759 123.265 120.400 0.177 0.000 2.432 78 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 78 K C 1.087 177.772 176.600 0.142 0.000 1.038 78 K CA 0.311 56.684 56.287 0.143 0.000 0.986 78 K CB 0.004 32.592 32.500 0.147 0.000 0.782 78 K HN 0.573 nan 8.250 nan 0.000 0.485 79 M N 2.398 122.107 119.600 0.182 0.000 3.254 79 M HA 0.135 4.615 4.480 -0.001 0.000 0.257 79 M C -0.922 175.478 176.300 0.167 0.000 1.490 79 M CA 0.107 55.512 55.300 0.175 0.000 1.620 79 M CB -0.179 32.567 32.600 0.243 0.000 1.157 79 M HN -0.057 nan 8.290 nan 0.000 0.541 80 I N 5.011 125.659 120.570 0.130 0.000 2.311 80 I HA 0.166 4.335 4.170 -0.001 0.000 0.297 80 I C -0.768 175.449 176.117 0.168 0.000 1.131 80 I CA 0.070 61.435 61.300 0.108 0.000 1.289 80 I CB -0.352 37.688 38.000 0.067 0.000 1.446 80 I HN 0.529 nan 8.210 nan 0.000 0.524 81 F N 5.311 125.243 119.950 -0.029 0.000 2.596 81 F HA 0.585 5.111 4.527 -0.001 0.000 0.311 81 F C 0.666 176.425 175.800 -0.068 0.000 1.116 81 F CA -0.813 57.159 58.000 -0.047 0.000 0.957 81 F CB 1.657 40.629 39.000 -0.047 0.000 1.250 81 F HN 0.332 nan 8.300 nan 0.000 0.444 82 A N 3.665 126.028 122.820 -0.761 0.000 1.972 82 A HA 0.452 4.772 4.320 -0.001 0.000 0.219 82 A C 1.266 178.448 177.584 -0.670 0.000 1.169 82 A CA 1.380 53.059 52.037 -0.597 0.000 0.635 82 A CB -1.323 17.400 19.000 -0.462 0.000 0.810 82 A HN 2.197 nan 8.150 nan 0.000 0.446 83 G N -3.151 104.904 108.800 -1.241 0.000 2.497 83 G HA2 0.176 4.135 3.960 -0.001 0.000 0.686 83 G HA3 0.176 4.135 3.960 -0.001 0.000 0.686 83 G C -0.824 173.897 174.900 -0.297 0.000 1.288 83 G CA -0.488 44.306 45.100 -0.510 0.000 0.899 83 G HN 0.932 nan 8.290 nan 0.000 0.608 84 V N 1.169 121.064 119.914 -0.031 0.000 2.313 84 V HA 0.424 4.544 4.120 -0.001 0.000 0.278 84 V C 0.993 177.081 176.094 -0.011 0.000 1.017 84 V CA -0.334 61.978 62.300 0.019 0.000 0.823 84 V CB 1.291 33.185 31.823 0.119 0.000 1.010 84 V HN 0.778 nan 8.190 nan 0.000 0.443 85 K N 1.249 121.631 120.400 -0.030 0.000 2.243 85 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 85 K C 0.959 177.562 176.600 0.004 0.000 1.051 85 K CA 0.462 56.735 56.287 -0.022 0.000 0.970 85 K CB -0.005 32.473 32.500 -0.037 0.000 0.755 85 K HN 0.694 nan 8.250 nan 0.000 0.465 86 D N 1.051 121.461 120.400 0.016 0.000 2.401 86 D HA -0.086 4.553 4.640 -0.001 0.000 0.254 86 D C 0.695 177.021 176.300 0.044 0.000 1.192 86 D CA 0.279 54.295 54.000 0.027 0.000 0.885 86 D CB 0.872 41.691 40.800 0.032 0.000 1.147 86 D HN 0.220 nan 8.370 nan 0.000 0.478 87 E N 2.895 123.118 120.200 0.039 0.000 2.058 87 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 87 E C 1.521 178.157 176.600 0.059 0.000 0.997 87 E CA 1.313 57.742 56.400 0.048 0.000 0.801 87 E CB 0.195 29.918 29.700 0.037 0.000 0.746 87 E HN 0.416 nan 8.360 nan 0.000 0.450 88 Q N 0.886 120.716 119.800 0.051 0.000 2.079 88 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 88 Q C 1.799 177.842 176.000 0.072 0.000 0.974 88 Q CA 1.835 57.670 55.803 0.054 0.000 0.840 88 Q CB 0.037 28.799 28.738 0.041 0.000 0.898 88 Q HN 0.154 nan 8.270 nan 0.000 0.430 89 K N -0.851 119.594 120.400 0.075 0.000 2.063 89 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 89 K C 1.992 178.676 176.600 0.140 0.000 1.048 89 K CA 1.489 57.833 56.287 0.096 0.000 0.928 89 K CB -0.178 32.375 32.500 0.089 0.000 0.713 89 K HN 0.071 nan 8.250 nan 0.000 0.442 90 V N 1.004 121.005 119.914 0.146 0.000 2.343 90 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 90 V C 2.103 178.332 176.094 0.225 0.000 1.051 90 V CA 1.889 64.317 62.300 0.213 0.000 1.036 90 V CB -0.341 31.588 31.823 0.178 0.000 0.654 90 V HN 0.266 nan 8.190 nan 0.000 0.451 91 S N -0.228 115.562 115.700 0.150 0.000 2.382 91 S HA -0.194 4.275 4.470 -0.001 0.000 0.228 91 S C 1.711 176.378 174.600 0.113 0.000 1.027 91 S CA 1.466 59.736 58.200 0.116 0.000 0.991 91 S CB -0.345 62.900 63.200 0.076 0.000 0.823 91 S HN 0.613 nan 8.310 nan 0.000 0.469 92 D N 1.072 121.544 120.400 0.120 0.000 2.149 92 D HA 0.010 4.649 4.640 -0.001 0.000 0.201 92 D C 1.882 178.290 176.300 0.179 0.000 0.972 92 D CA 0.364 54.435 54.000 0.120 0.000 0.835 92 D CB -0.409 40.448 40.800 0.096 0.000 0.966 92 D HN 0.191 nan 8.370 nan 0.000 0.476 93 L N 1.012 122.370 121.223 0.225 0.000 2.012 93 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 93 L C 2.109 179.158 176.870 0.299 0.000 1.073 93 L CA 1.413 56.445 54.840 0.320 0.000 0.748 93 L CB -0.606 41.681 42.059 0.380 0.000 0.891 93 L HN -0.022 nan 8.230 nan 0.000 0.431 94 I N -0.469 120.243 120.570 0.237 0.000 2.208 94 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 94 I C 2.581 178.732 176.117 0.056 0.000 1.097 94 I CA 1.299 62.663 61.300 0.107 0.000 1.363 94 I CB -0.659 37.350 38.000 0.015 0.000 1.051 94 I HN 0.364 nan 8.210 nan 0.000 0.413 95 A N -0.036 122.825 122.820 0.069 0.000 1.940 95 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 95 A C 2.294 179.920 177.584 0.071 0.000 1.176 95 A CA 1.694 53.754 52.037 0.038 0.000 0.631 95 A CB -0.957 18.073 19.000 0.049 0.000 0.814 95 A HN 0.539 nan 8.150 nan 0.000 0.446 96 Y N 0.372 120.688 120.300 0.026 0.000 2.133 96 Y HA -0.119 4.432 4.550 0.001 0.000 0.287 96 Y C 1.981 177.924 175.900 0.072 0.000 1.134 96 Y CA 1.589 59.706 58.100 0.028 0.000 1.133 96 Y CB -0.368 38.119 38.460 0.045 0.000 0.987 96 Y HN 0.244 nan 8.280 nan 0.000 0.502 97 I N 0.288 120.814 120.570 -0.074 0.000 2.286 97 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 97 I C 2.355 178.479 176.117 0.013 0.000 1.115 97 I CA 1.439 62.664 61.300 -0.124 0.000 1.392 97 I CB -0.417 37.529 38.000 -0.091 0.000 1.065 97 I HN 0.131 nan 8.210 nan 0.000 0.418 98 K N 0.726 121.155 120.400 0.048 0.000 2.360 98 K HA -0.183 4.136 4.320 -0.001 0.000 0.201 98 K C 1.933 178.470 176.600 -0.106 0.000 1.046 98 K CA 1.015 57.320 56.287 0.030 0.000 0.945 98 K CB -0.050 32.418 32.500 -0.055 0.000 0.750 98 K HN 0.537 nan 8.250 nan 0.000 0.464 99 Q N -0.557 119.078 119.800 -0.274 0.000 2.297 99 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 99 Q C -0.043 175.593 176.000 -0.606 0.000 0.962 99 Q CA 0.619 56.127 55.803 -0.492 0.000 0.879 99 Q CB -0.009 28.269 28.738 -0.766 0.000 0.947 99 Q HN 0.118 nan 8.270 nan 0.000 0.462 100 F N 1.427 121.248 119.950 -0.216 0.000 2.394 100 F HA 0.252 4.778 4.527 -0.002 0.000 0.340 100 F C 0.690 176.415 175.800 -0.124 0.000 1.105 100 F CA -1.142 56.745 58.000 -0.187 0.000 1.124 100 F CB 0.629 39.473 39.000 -0.259 0.000 1.145 100 F HN -0.114 nan 8.300 nan 0.000 0.505 101 N N 0.857 119.602 118.700 0.074 0.000 2.476 101 N HA 0.315 5.055 4.740 -0.001 0.000 0.275 101 N C 0.881 176.416 175.510 0.041 0.000 1.190 101 N CA 0.016 53.087 53.050 0.034 0.000 0.977 101 N CB 1.419 39.913 38.487 0.011 0.000 1.200 101 N HN 0.712 nan 8.380 nan 0.000 0.515 102 A N 0.385 123.217 122.820 0.020 0.000 2.032 102 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 102 A C 1.163 178.751 177.584 0.007 0.000 1.165 102 A CA 1.900 53.942 52.037 0.008 0.000 0.645 102 A CB -0.416 18.591 19.000 0.013 0.000 0.807 102 A HN 0.772 nan 8.150 nan 0.000 0.453 103 D N -2.607 117.803 120.400 0.016 0.000 2.339 103 D HA 0.274 4.914 4.640 -0.001 0.000 0.217 103 D C 1.180 177.493 176.300 0.022 0.000 1.050 103 D CA 0.995 55.004 54.000 0.015 0.000 0.856 103 D CB -0.403 40.406 40.800 0.015 0.000 0.922 103 D HN 0.755 nan 8.370 nan 0.000 0.518 104 G N 0.546 109.370 108.800 0.041 0.000 2.241 104 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 104 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 104 G C 0.441 175.446 174.900 0.174 0.000 0.998 104 G CA 0.374 45.517 45.100 0.072 0.000 0.621 104 G HN 0.826 nan 8.290 nan 0.000 0.519 105 S N -0.045 115.712 115.700 0.096 0.000 2.576 105 S HA 0.590 5.060 4.470 -0.001 0.000 0.276 105 S C 0.072 174.675 174.600 0.005 0.000 1.339 105 S CA 0.197 58.430 58.200 0.055 0.000 1.039 105 S CB 1.869 65.078 63.200 0.015 0.000 0.902 105 S HN 0.471 nan 8.310 nan 0.000 0.516 106 K N 1.903 122.252 120.400 -0.085 0.000 2.258 106 K HA 0.269 4.588 4.320 -0.001 0.000 0.284 106 K C 0.311 176.808 176.600 -0.172 0.000 1.051 106 K CA -0.278 55.857 56.287 -0.253 0.000 0.923 106 K CB 0.591 32.921 32.500 -0.283 0.000 1.046 106 K HN 0.599 nan 8.250 nan 0.000 0.474 107 K N 0.000 120.287 120.400 -0.188 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 107 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543