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 1c1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKNA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.304 175.328 -0.040 0.000 0.993 1 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 1 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 2 L N 2.845 124.076 121.223 0.014 0.000 2.275 2 L HA -0.051 4.288 4.340 -0.003 0.000 0.215 2 L C 2.314 179.385 176.870 0.335 0.000 1.119 2 L CA 0.802 55.759 54.840 0.195 0.000 0.790 2 L CB -0.009 42.037 42.059 -0.022 0.000 0.919 2 L HN 0.502 nan 8.230 nan 0.000 0.443 3 L N -0.846 120.675 121.223 0.497 0.000 2.313 3 L HA -0.137 4.201 4.340 -0.003 0.000 0.214 3 L C 2.390 179.354 176.870 0.158 0.000 1.119 3 L CA 0.854 55.839 54.840 0.241 0.000 0.809 3 L CB -0.167 41.945 42.059 0.089 0.000 0.933 3 L HN 0.415 nan 8.230 nan 0.000 0.449 4 Q N -1.162 118.724 119.800 0.143 0.000 2.165 4 Q HA -0.122 4.216 4.340 -0.003 0.000 0.197 4 Q C 2.076 178.190 176.000 0.190 0.000 0.952 4 Q CA 0.801 56.652 55.803 0.079 0.000 0.848 4 Q CB -0.064 28.538 28.738 -0.227 0.000 0.931 4 Q HN 0.296 nan 8.270 nan 0.000 0.470 5 F N 2.520 122.517 119.950 0.079 0.000 2.126 5 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 5 F C 2.246 178.087 175.800 0.069 0.000 1.096 5 F CA 1.371 59.420 58.000 0.082 0.000 1.255 5 F CB -0.311 38.751 39.000 0.103 0.000 0.997 5 F HN -0.080 nan 8.300 nan 0.000 0.479 6 R N 0.724 121.270 120.500 0.077 0.000 2.105 6 R HA -0.181 4.158 4.340 -0.003 0.000 0.239 6 R C 2.221 178.546 176.300 0.041 0.000 1.135 6 R CA 1.698 57.779 56.100 -0.033 0.000 0.967 6 R CB -0.230 30.095 30.300 0.041 0.000 0.861 6 R HN 0.292 nan 8.270 nan 0.000 0.442 7 K N -0.238 120.245 120.400 0.138 0.000 2.103 7 K HA -0.034 4.284 4.320 -0.003 0.000 0.204 7 K C 2.229 179.009 176.600 0.299 0.000 1.052 7 K CA 1.447 57.858 56.287 0.206 0.000 0.945 7 K CB -0.028 32.643 32.500 0.286 0.000 0.722 7 K HN 0.190 nan 8.250 nan 0.000 0.443 8 M N 0.360 120.149 119.600 0.315 0.000 2.159 8 M HA -0.178 4.301 4.480 -0.003 0.000 0.263 8 M C 2.074 178.553 176.300 0.298 0.000 1.063 8 M CA 1.621 57.160 55.300 0.399 0.000 1.110 8 M CB -0.335 32.396 32.600 0.219 0.000 1.374 8 M HN 0.131 nan 8.290 nan 0.000 0.411 9 I N -0.182 120.447 120.570 0.099 0.000 2.233 9 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 9 I C 2.513 178.656 176.117 0.043 0.000 1.093 9 I CA 1.168 62.468 61.300 0.000 0.000 1.380 9 I CB -0.353 37.504 38.000 -0.238 0.000 1.067 9 I HN 0.234 nan 8.210 nan 0.000 0.413 10 K N 1.292 121.722 120.400 0.049 0.000 2.063 10 K HA -0.251 4.067 4.320 -0.003 0.000 0.208 10 K C 2.164 178.780 176.600 0.027 0.000 1.048 10 K CA 1.641 57.953 56.287 0.042 0.000 0.928 10 K CB 0.030 32.554 32.500 0.040 0.000 0.713 10 K HN 0.033 nan 8.250 nan 0.000 0.442 11 K N -0.213 120.214 120.400 0.046 0.000 2.025 11 K HA -0.028 4.291 4.320 -0.003 0.000 0.207 11 K C 2.090 178.671 176.600 -0.032 0.000 1.049 11 K CA 1.570 57.804 56.287 -0.088 0.000 0.933 11 K CB 0.093 32.428 32.500 -0.275 0.000 0.714 11 K HN 0.119 nan 8.250 nan 0.000 0.438 12 M N -0.689 118.997 119.600 0.143 0.000 2.236 12 M HA -0.075 4.404 4.480 -0.003 0.000 0.266 12 M C 1.982 178.338 176.300 0.094 0.000 1.070 12 M CA 1.340 56.738 55.300 0.165 0.000 1.137 12 M CB -0.217 32.530 32.600 0.244 0.000 1.378 12 M HN 0.136 nan 8.290 nan 0.000 0.426 13 T N -0.288 114.315 114.554 0.080 0.000 3.039 13 T HA 0.319 4.668 4.350 -0.003 0.000 0.250 13 T C 0.767 175.487 174.700 0.033 0.000 1.052 13 T CA 1.098 63.240 62.100 0.071 0.000 1.125 13 T CB 0.185 69.113 68.868 0.100 0.000 0.908 13 T HN 0.663 nan 8.240 nan 0.000 0.473 17 E N 3.021 123.236 120.200 0.024 0.000 2.104 17 E HA 0.165 4.514 4.350 -0.003 0.000 0.278 17 E C -2.112 174.532 176.600 0.074 0.000 1.127 17 E CA -2.164 54.262 56.400 0.043 0.000 0.897 17 E CB 0.855 30.577 29.700 0.036 0.000 1.043 17 E HN 0.160 nan 8.360 nan 0.000 0.410 18 P HA -0.215 nan 4.420 nan 0.000 0.216 18 P C 1.153 178.505 177.300 0.088 0.000 1.153 18 P CA 0.869 64.031 63.100 0.103 0.000 0.858 18 P CB 0.176 31.858 31.700 -0.030 0.000 0.789 19 V N -1.012 118.950 119.914 0.081 0.000 2.568 19 V HA -0.177 3.942 4.120 -0.003 0.000 0.253 19 V C 2.268 178.503 176.094 0.234 0.000 1.072 19 V CA 1.640 64.015 62.300 0.125 0.000 1.084 19 V CB -0.844 31.059 31.823 0.133 0.000 0.676 19 V HN 0.000 nan 8.190 nan 0.000 0.469 20 V N -0.953 119.064 119.914 0.172 0.000 2.490 20 V HA -0.035 4.084 4.120 -0.003 0.000 0.238 20 V C 2.224 178.420 176.094 0.170 0.000 1.056 20 V CA 1.662 64.069 62.300 0.177 0.000 1.075 20 V CB -0.184 31.695 31.823 0.093 0.000 0.746 20 V HN 0.537 nan 8.190 nan 0.000 0.479 21 S N -1.301 114.437 115.700 0.064 0.000 2.489 21 S HA 0.027 4.495 4.470 -0.003 0.000 0.228 21 S C 1.506 175.975 174.600 -0.218 0.000 0.995 21 S CA 1.045 59.211 58.200 -0.057 0.000 0.934 21 S CB -0.170 62.835 63.200 -0.325 0.000 0.771 21 S HN 0.668 nan 8.310 nan 0.000 0.522 22 Y N -0.056 120.276 120.300 0.054 0.000 2.494 22 Y HA 0.444 4.992 4.550 -0.002 0.000 0.271 22 Y C 2.331 178.181 175.900 -0.085 0.000 1.113 22 Y CA -0.028 58.020 58.100 -0.086 0.000 1.240 22 Y CB -0.314 37.897 38.460 -0.415 0.000 1.268 22 Y HN 0.193 nan 8.280 nan 0.000 0.510 23 A N 0.146 122.950 122.820 -0.026 0.000 2.084 23 A HA -0.153 4.166 4.320 -0.003 0.000 0.221 23 A C 0.764 177.918 177.584 -0.717 0.000 1.161 23 A CA 1.732 53.516 52.037 -0.422 0.000 0.653 23 A CB -0.948 17.657 19.000 -0.659 0.000 0.802 23 A HN 0.465 nan 8.150 nan 0.000 0.457 24 F N -3.400 116.629 119.950 0.131 0.000 2.815 24 F HA 0.317 4.843 4.527 -0.002 0.000 0.335 24 F C 0.088 175.964 175.800 0.126 0.000 1.179 24 F CA -1.200 56.869 58.000 0.115 0.000 1.204 24 F CB -0.307 38.740 39.000 0.078 0.000 1.050 24 F HN 0.161 nan 8.300 nan 0.000 0.510 25 Y N 1.342 121.723 120.300 0.135 0.000 2.336 25 Y HA 0.479 5.027 4.550 -0.003 0.000 0.331 25 Y C 1.429 177.355 175.900 0.045 0.000 1.211 25 Y CA 0.747 58.889 58.100 0.069 0.000 1.346 25 Y CB 0.497 38.944 38.460 -0.022 0.000 1.271 25 Y HN 0.387 nan 8.280 nan 0.000 0.538 26 G N 2.467 111.125 108.800 -0.238 0.000 2.627 26 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.312 26 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.312 26 G C 0.728 175.525 174.900 -0.171 0.000 1.299 26 G CA 0.489 45.404 45.100 -0.307 0.000 0.989 26 G HN 0.869 nan 8.290 nan 0.000 0.547 27 c N -1.748 116.779 118.600 -0.122 0.000 3.230 27 c HA 0.515 5.084 4.570 -0.003 0.000 0.300 27 c C 1.818 175.724 174.090 -0.307 0.000 1.292 27 c CA 0.777 57.010 56.329 -0.160 0.000 1.707 27 c CB -0.633 41.743 42.510 -0.223 0.000 2.181 27 c HN 0.514 nan 8.230 nan 0.000 0.655 28 Y N -0.818 119.535 120.300 0.089 0.000 2.467 28 Y HA 0.253 4.801 4.550 -0.003 0.000 0.259 28 Y C 1.517 177.504 175.900 0.144 0.000 1.084 28 Y CA -0.322 57.861 58.100 0.138 0.000 1.275 28 Y CB -0.163 38.415 38.460 0.197 0.000 1.208 28 Y HN 0.106 nan 8.280 nan 0.000 0.511 29 c N 2.054 120.820 118.600 0.276 0.000 2.648 29 c HA 0.528 5.096 4.570 -0.003 0.000 0.419 29 c C 1.229 175.387 174.090 0.113 0.000 1.352 29 c CA 0.515 56.977 56.329 0.222 0.000 1.816 29 c CB -0.934 41.723 42.510 0.245 0.000 2.598 29 c HN 0.821 nan 8.230 nan 0.000 0.598 30 G N 3.294 112.142 108.800 0.080 0.000 2.610 30 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.304 30 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.304 30 G C -0.459 174.477 174.900 0.059 0.000 1.309 30 G CA -0.523 44.579 45.100 0.003 0.000 0.906 30 G HN 0.870 nan 8.290 nan 0.000 0.521 31 S N 1.521 117.249 115.700 0.046 0.000 2.423 31 S HA 0.605 5.074 4.470 -0.003 0.000 0.302 31 S C 0.973 175.619 174.600 0.077 0.000 1.143 31 S CA 1.327 59.573 58.200 0.076 0.000 1.080 31 S CB 0.115 63.367 63.200 0.087 0.000 1.081 31 S HN 2.345 nan 8.310 nan 0.000 0.522 32 G N 1.502 110.353 108.800 0.085 0.000 2.250 32 G HA2 0.465 4.424 3.960 -0.003 0.000 0.252 32 G HA3 0.465 4.424 3.960 -0.003 0.000 0.252 32 G C -0.360 174.567 174.900 0.045 0.000 1.325 32 G CA -0.031 45.106 45.100 0.063 0.000 1.091 32 G HN 1.408 nan 8.290 nan 0.000 0.476 33 G N -0.559 108.187 108.800 -0.090 0.000 2.326 33 G HA2 0.640 4.598 3.960 -0.003 0.000 0.299 33 G HA3 0.640 4.598 3.960 -0.003 0.000 0.299 33 G C -0.973 173.617 174.900 -0.518 0.000 1.643 33 G CA 0.468 45.285 45.100 -0.473 0.000 0.916 33 G HN 1.986 nan 8.290 nan 0.000 0.700 34 R N 1.622 121.696 120.500 -0.710 0.000 2.668 34 R HA 0.885 5.224 4.340 -0.003 0.000 0.272 34 R C 0.662 176.835 176.300 -0.212 0.000 1.019 34 R CA 0.128 56.053 56.100 -0.292 0.000 0.894 34 R CB 1.318 31.546 30.300 -0.119 0.000 1.228 34 R HN 2.645 nan 8.270 nan 0.000 0.460 35 G N 2.137 110.941 108.800 0.007 0.000 2.496 35 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.243 35 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.243 35 G C -1.239 173.746 174.900 0.141 0.000 1.176 35 G CA 0.039 45.172 45.100 0.054 0.000 0.940 35 G HN 0.731 nan 8.290 nan 0.000 0.573 36 K N 1.556 122.003 120.400 0.079 0.000 2.270 36 K HA 0.611 4.930 4.320 -0.003 0.000 0.255 36 K C -2.535 174.079 176.600 0.024 0.000 0.936 36 K CA -1.901 54.386 56.287 -0.001 0.000 0.809 36 K CB 2.001 34.464 32.500 -0.063 0.000 1.131 36 K HN 0.279 nan 8.250 nan 0.000 0.427 37 P HA -0.055 nan 4.420 nan 0.000 0.262 37 P C -0.193 177.026 177.300 -0.135 0.000 1.182 37 P CA 0.064 63.126 63.100 -0.063 0.000 0.761 37 P CB 0.708 32.271 31.700 -0.227 0.000 0.795 38 K N 2.815 123.078 120.400 -0.229 0.000 2.002 38 K HA -0.092 4.226 4.320 -0.003 0.000 0.209 38 K C 1.151 177.525 176.600 -0.378 0.000 1.048 38 K CA 1.754 57.748 56.287 -0.488 0.000 0.930 38 K CB -0.210 31.675 32.500 -1.025 0.000 0.714 38 K HN 0.699 nan 8.250 nan 0.000 0.438 39 N N -3.406 115.150 118.700 -0.240 0.000 3.418 39 N HA 0.245 4.984 4.740 -0.003 0.000 0.316 39 N C 0.561 176.076 175.510 0.009 0.000 1.601 39 N CA 0.106 53.115 53.050 -0.068 0.000 0.805 39 N CB 0.176 38.683 38.487 0.034 0.000 1.873 39 N HN -0.110 nan 8.380 nan 0.000 0.615 40 A N -0.101 122.752 122.820 0.054 0.000 1.908 40 A HA -0.105 4.214 4.320 -0.003 0.000 0.218 40 A C 1.794 179.437 177.584 0.099 0.000 1.181 40 A CA 2.625 54.703 52.037 0.069 0.000 0.627 40 A CB -1.548 17.501 19.000 0.081 0.000 0.818 40 A HN 0.768 nan 8.150 nan 0.000 0.445 41 T N -0.556 114.060 114.554 0.104 0.000 2.904 41 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 41 T C 1.622 176.412 174.700 0.152 0.000 1.059 41 T CA 1.371 63.537 62.100 0.110 0.000 1.137 41 T CB -0.304 68.469 68.868 -0.159 0.000 0.879 41 T HN 0.500 nan 8.240 nan 0.000 0.467 42 D N 0.884 121.369 120.400 0.142 0.000 2.224 42 D HA -0.025 4.613 4.640 -0.003 0.000 0.205 42 D C 2.212 178.626 176.300 0.189 0.000 0.965 42 D CA 0.608 54.729 54.000 0.201 0.000 0.852 42 D CB -0.077 40.780 40.800 0.095 0.000 0.947 42 D HN 0.256 nan 8.370 nan 0.000 0.494 43 R N -0.686 119.884 120.500 0.117 0.000 2.115 43 R HA -0.017 4.322 4.340 -0.003 0.000 0.226 43 R C 2.154 178.543 176.300 0.149 0.000 1.100 43 R CA 1.019 57.183 56.100 0.106 0.000 0.980 43 R CB -0.342 29.987 30.300 0.049 0.000 0.875 43 R HN 0.172 nan 8.270 nan 0.000 0.445 44 c N -0.509 118.180 118.600 0.148 0.000 2.425 44 c HA -0.104 4.464 4.570 -0.003 0.000 0.277 44 c C 2.737 176.876 174.090 0.082 0.000 1.280 44 c CA 0.415 56.783 56.329 0.065 0.000 1.744 44 c CB -0.905 41.644 42.510 0.065 0.000 1.989 44 c HN 0.675 nan 8.230 nan 0.000 0.491 45 c N -0.237 118.515 118.600 0.254 0.000 2.457 45 c HA -0.059 4.510 4.570 -0.003 0.000 0.278 45 c C 2.420 176.631 174.090 0.201 0.000 1.309 45 c CA 0.629 57.124 56.329 0.277 0.000 1.735 45 c CB -1.627 41.108 42.510 0.375 0.000 1.992 45 c HN 0.705 nan 8.230 nan 0.000 0.493 46 F N 1.857 121.787 119.950 -0.033 0.000 2.095 46 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 46 F C 2.191 177.883 175.800 -0.180 0.000 1.104 46 F CA 2.014 59.829 58.000 -0.308 0.000 1.232 46 F CB -0.236 38.413 39.000 -0.585 0.000 0.987 46 F HN 0.031 nan 8.300 nan 0.000 0.475 47 V N 0.499 120.236 119.914 -0.295 0.000 2.343 47 V HA -0.339 3.780 4.120 -0.003 0.000 0.247 47 V C 2.520 178.426 176.094 -0.313 0.000 1.051 47 V CA 2.300 64.378 62.300 -0.371 0.000 1.036 47 V CB -1.239 30.480 31.823 -0.174 0.000 0.654 47 V HN 0.540 nan 8.190 nan 0.000 0.451 48 H N 0.141 119.023 119.070 -0.313 0.000 2.422 48 H HA -0.191 4.364 4.556 -0.002 0.000 0.298 48 H C 1.979 177.028 175.328 -0.465 0.000 1.098 48 H CA 1.940 57.744 56.048 -0.407 0.000 1.315 48 H CB 0.065 29.599 29.762 -0.381 0.000 1.382 48 H HN 0.418 nan 8.280 nan 0.000 0.523 49 D N -0.356 119.886 120.400 -0.263 0.000 2.149 49 D HA -0.083 4.556 4.640 -0.003 0.000 0.201 49 D C 2.448 178.597 176.300 -0.252 0.000 0.972 49 D CA 0.789 54.660 54.000 -0.215 0.000 0.835 49 D CB -0.555 40.231 40.800 -0.023 0.000 0.966 49 D HN 0.350 nan 8.370 nan 0.000 0.476 50 c N 0.010 118.381 118.600 -0.383 0.000 2.432 50 c HA -0.067 4.501 4.570 -0.003 0.000 0.280 50 c C 2.948 176.894 174.090 -0.241 0.000 1.353 50 c CA -0.200 55.923 56.329 -0.343 0.000 1.766 50 c CB -0.900 41.306 42.510 -0.506 0.000 1.924 50 c HN 0.469 nan 8.230 nan 0.000 0.509 51 c N -0.127 118.307 118.600 -0.277 0.000 2.462 51 c HA -0.112 4.457 4.570 -0.003 0.000 0.278 51 c C 2.569 176.603 174.090 -0.093 0.000 1.253 51 c CA 0.972 57.169 56.329 -0.219 0.000 1.713 51 c CB -1.421 40.897 42.510 -0.320 0.000 2.049 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.006 121.093 120.300 -0.356 0.000 2.465 52 Y HA -0.081 4.468 4.550 -0.001 0.000 0.289 52 Y C 2.332 178.121 175.900 -0.186 0.000 1.150 52 Y CA 1.671 59.599 58.100 -0.287 0.000 1.293 52 Y CB -0.835 37.448 38.460 -0.295 0.000 0.977 52 Y HN 0.451 nan 8.280 nan 0.000 0.556 53 E N -0.067 120.126 120.200 -0.012 0.000 2.208 53 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 53 E C 1.945 178.513 176.600 -0.053 0.000 0.988 53 E CA 0.850 57.229 56.400 -0.035 0.000 0.828 53 E CB 0.077 29.745 29.700 -0.053 0.000 0.763 53 E HN 0.190 nan 8.360 nan 0.000 0.478 54 K N -0.858 119.500 120.400 -0.070 0.000 2.186 54 K HA 0.102 4.420 4.320 -0.003 0.000 0.202 54 K C -0.099 176.454 176.600 -0.077 0.000 1.052 54 K CA 0.131 56.374 56.287 -0.073 0.000 0.965 54 K CB 0.312 32.761 32.500 -0.084 0.000 0.746 54 K HN -0.097 nan 8.250 nan 0.000 0.457 55 V N 2.454 122.310 119.914 -0.097 0.000 2.475 55 V HA -0.059 4.060 4.120 -0.003 0.000 0.292 55 V C 0.443 176.480 176.094 -0.094 0.000 1.003 55 V CA 0.569 62.799 62.300 -0.116 0.000 1.120 55 V CB 0.593 32.304 31.823 -0.187 0.000 0.937 55 V HN 0.263 nan 8.190 nan 0.000 0.476 68 P HA -0.092 nan 4.420 nan 0.000 0.222 68 P C 1.142 178.039 177.300 -0.671 0.000 1.147 68 P CA 0.755 63.435 63.100 -0.701 0.000 0.790 68 P CB 0.752 31.631 31.700 -1.369 0.000 0.780 69 K N -1.152 118.865 120.400 -0.637 0.000 2.067 69 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 69 K C 1.398 177.317 176.600 -1.134 0.000 1.048 69 K CA 1.193 56.926 56.287 -0.923 0.000 0.954 69 K CB -0.160 31.594 32.500 -1.243 0.000 0.737 69 K HN 0.133 nan 8.250 nan 0.000 0.444 70 W N 0.703 121.855 121.300 -0.246 0.000 3.127 70 W HA 0.238 4.895 4.660 -0.005 0.000 0.344 70 W C -0.456 176.019 176.519 -0.073 0.000 1.151 70 W CA -0.913 56.261 57.345 -0.286 0.000 1.765 70 W CB 0.584 29.961 29.460 -0.138 0.000 1.085 70 W HN -0.180 nan 8.180 nan 0.000 0.596 71 D N 1.276 121.702 120.400 0.044 0.000 2.249 71 D HA 0.070 4.708 4.640 -0.003 0.000 0.246 71 D C -0.331 176.010 176.300 0.068 0.000 1.114 71 D CA 0.162 54.209 54.000 0.079 0.000 0.854 71 D CB 0.896 41.712 40.800 0.026 0.000 1.132 71 D HN -0.212 nan 8.370 nan 0.000 0.461 72 D N 1.714 122.165 120.400 0.085 0.000 2.351 72 D HA 0.096 4.734 4.640 -0.003 0.000 0.251 72 D C 0.038 176.335 176.300 -0.005 0.000 1.137 72 D CA 0.065 54.056 54.000 -0.016 0.000 0.879 72 D CB 0.544 41.350 40.800 0.010 0.000 1.181 72 D HN 0.319 nan 8.370 nan 0.000 0.448 73 Y N -0.984 119.377 120.300 0.102 0.000 2.654 73 Y HA 0.637 5.185 4.550 -0.004 0.000 0.327 73 Y C 0.167 176.155 175.900 0.148 0.000 1.122 73 Y CA -1.420 56.729 58.100 0.081 0.000 1.227 73 Y CB 0.287 38.767 38.460 0.033 0.000 1.370 73 Y HN 0.112 nan 8.280 nan 0.000 0.528 74 T N 0.962 115.803 114.554 0.479 0.000 2.824 74 T HA 0.695 5.043 4.350 -0.003 0.000 0.282 74 T C -1.530 173.412 174.700 0.405 0.000 0.993 74 T CA -0.335 61.977 62.100 0.353 0.000 0.967 74 T CB 0.385 69.343 68.868 0.149 0.000 0.960 74 T HN 0.953 nan 8.240 nan 0.000 0.441 75 Y N 0.571 120.964 120.300 0.153 0.000 2.705 75 Y HA 0.818 5.366 4.550 -0.003 0.000 0.332 75 Y C -1.258 174.649 175.900 0.011 0.000 1.221 75 Y CA -1.426 56.695 58.100 0.035 0.000 1.059 75 Y CB 0.846 39.313 38.460 0.011 0.000 1.298 75 Y HN 0.719 nan 8.280 nan 0.000 0.459 76 S N -0.918 114.634 115.700 -0.247 0.000 2.541 76 S HA 0.250 4.719 4.470 -0.003 0.000 0.271 76 S C -1.549 172.965 174.600 -0.144 0.000 1.133 76 S CA -0.790 57.254 58.200 -0.261 0.000 0.876 76 S CB 1.226 64.361 63.200 -0.108 0.000 1.105 76 S HN 0.838 nan 8.310 nan 0.000 0.470 77 W N 2.301 123.581 121.300 -0.032 0.000 3.387 77 W HA 0.247 4.906 4.660 -0.001 0.000 0.403 77 W C 0.950 177.484 176.519 0.026 0.000 1.073 77 W CA -0.378 56.996 57.345 0.050 0.000 1.866 77 W CB 0.233 29.727 29.460 0.056 0.000 0.981 77 W HN 0.505 nan 8.180 nan 0.000 0.802 78 K N 2.546 123.036 120.400 0.149 0.000 2.366 78 K HA -0.184 4.135 4.320 -0.003 0.000 0.279 78 K C 0.678 177.350 176.600 0.120 0.000 1.098 78 K CA 0.581 56.933 56.287 0.107 0.000 1.087 78 K CB -0.530 31.996 32.500 0.043 0.000 0.901 78 K HN 0.295 nan 8.250 nan 0.000 0.463 79 N N 3.389 122.169 118.700 0.133 0.000 2.862 79 N HA -0.149 4.590 4.740 -0.003 0.000 0.246 79 N C 0.379 175.991 175.510 0.170 0.000 1.101 79 N CA 0.779 53.899 53.050 0.117 0.000 0.679 79 N CB -1.183 37.349 38.487 0.075 0.000 0.986 79 N HN 1.053 nan 8.380 nan 0.000 0.557 80 G N -0.825 108.126 108.800 0.252 0.000 2.200 80 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.268 80 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.268 80 G C 0.120 175.328 174.900 0.513 0.000 0.986 80 G CA 1.405 46.703 45.100 0.329 0.000 0.677 80 G HN 0.748 nan 8.290 nan 0.000 0.532 81 T N -0.154 114.625 114.554 0.375 0.000 2.893 81 T HA 0.645 4.993 4.350 -0.003 0.000 0.291 81 T C 0.167 174.757 174.700 -0.183 0.000 1.028 81 T CA -0.753 61.419 62.100 0.120 0.000 0.995 81 T CB 2.311 71.207 68.868 0.046 0.000 1.051 81 T HN 0.267 nan 8.240 nan 0.000 0.470 82 I N 2.083 122.335 120.570 -0.531 0.000 2.556 82 I HA 0.233 4.401 4.170 -0.003 0.000 0.284 82 I C -0.272 175.695 176.117 -0.250 0.000 1.114 82 I CA -0.170 60.759 61.300 -0.619 0.000 1.418 82 I CB 0.689 38.309 38.000 -0.634 0.000 1.394 82 I HN 0.321 nan 8.210 nan 0.000 0.552 83 V N 6.357 126.182 119.914 -0.149 0.000 2.325 83 V HA 0.204 4.323 4.120 -0.003 0.000 0.280 83 V C -0.242 175.832 176.094 -0.033 0.000 1.016 83 V CA -0.714 61.539 62.300 -0.079 0.000 0.818 83 V CB 0.919 32.712 31.823 -0.051 0.000 1.019 83 V HN 0.809 nan 8.190 nan 0.000 0.434 84 c N 4.509 123.071 118.600 -0.064 0.000 2.585 84 c HA 0.715 5.284 4.570 -0.003 0.000 0.406 84 c C 1.315 175.385 174.090 -0.034 0.000 1.312 84 c CA 0.376 56.669 56.329 -0.059 0.000 1.924 84 c CB -0.370 42.039 42.510 -0.168 0.000 2.578 84 c HN 1.071 nan 8.230 nan 0.000 0.580 85 G N 1.188 109.993 108.800 0.008 0.000 3.247 85 G HA2 0.851 4.810 3.960 -0.003 0.000 0.226 85 G HA3 0.851 4.810 3.960 -0.003 0.000 0.226 85 G C -0.217 174.695 174.900 0.020 0.000 1.220 85 G CA 0.214 45.317 45.100 0.005 0.000 0.875 85 G HN 1.592 nan 8.290 nan 0.000 0.606 89 D N 1.938 122.341 120.400 0.005 0.000 2.295 89 D HA 0.184 4.823 4.640 -0.003 0.000 0.248 89 D C -1.618 174.674 176.300 -0.013 0.000 1.154 89 D CA -1.569 52.431 54.000 -0.000 0.000 0.857 89 D CB 2.342 43.149 40.800 0.011 0.000 1.117 89 D HN -0.069 nan 8.370 nan 0.000 0.468 90 P HA -0.001 nan 4.420 nan 0.000 0.224 90 P C 1.636 178.906 177.300 -0.051 0.000 1.157 90 P CA 0.159 63.236 63.100 -0.039 0.000 0.799 90 P CB 0.234 31.912 31.700 -0.037 0.000 0.809 91 c N 0.168 118.742 118.600 -0.044 0.000 2.453 91 c HA -0.030 4.538 4.570 -0.003 0.000 0.277 91 c C 2.485 176.536 174.090 -0.065 0.000 1.262 91 c CA 1.207 57.501 56.329 -0.058 0.000 1.718 91 c CB -1.475 41.006 42.510 -0.049 0.000 2.031 91 c HN 0.080 nan 8.230 nan 0.000 0.480 92 K N 0.567 120.948 120.400 -0.031 0.000 2.057 92 K HA -0.140 4.179 4.320 -0.003 0.000 0.206 92 K C 2.184 178.758 176.600 -0.043 0.000 1.050 92 K CA 1.515 57.805 56.287 0.005 0.000 0.935 92 K CB -0.199 32.343 32.500 0.069 0.000 0.715 92 K HN 0.492 nan 8.250 nan 0.000 0.439 93 K N 1.164 121.527 120.400 -0.061 0.000 2.097 93 K HA -0.179 4.140 4.320 -0.003 0.000 0.206 93 K C 1.872 178.372 176.600 -0.166 0.000 1.049 93 K CA 1.451 57.669 56.287 -0.114 0.000 0.933 93 K CB 0.098 32.552 32.500 -0.077 0.000 0.717 93 K HN 0.124 nan 8.250 nan 0.000 0.442 94 E N -0.058 120.061 120.200 -0.135 0.000 2.031 94 E HA -0.185 4.164 4.350 -0.003 0.000 0.193 94 E C 1.970 178.456 176.600 -0.190 0.000 0.994 94 E CA 1.632 57.943 56.400 -0.147 0.000 0.800 94 E CB -0.065 29.562 29.700 -0.121 0.000 0.752 94 E HN 0.309 nan 8.360 nan 0.000 0.447 95 V N 0.172 119.966 119.914 -0.199 0.000 2.490 95 V HA -0.216 3.903 4.120 -0.003 0.000 0.250 95 V C 2.302 178.211 176.094 -0.308 0.000 1.061 95 V CA 2.051 64.213 62.300 -0.229 0.000 1.064 95 V CB -0.479 31.184 31.823 -0.267 0.000 0.670 95 V HN 0.495 nan 8.190 nan 0.000 0.461 96 c N 0.730 119.014 118.600 -0.526 0.000 2.440 96 c HA -0.056 4.513 4.570 -0.003 0.000 0.278 96 c C 2.725 176.482 174.090 -0.554 0.000 1.295 96 c CA 1.369 57.099 56.329 -0.999 0.000 1.738 96 c CB -1.239 40.617 42.510 -1.091 0.000 1.987 96 c HN 0.713 nan 8.230 nan 0.000 0.492 97 E N -0.125 119.860 120.200 -0.359 0.000 2.204 97 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 97 E C 2.249 178.702 176.600 -0.245 0.000 0.989 97 E CA 1.244 57.487 56.400 -0.262 0.000 0.824 97 E CB -0.536 29.046 29.700 -0.197 0.000 0.756 97 E HN 0.761 nan 8.360 nan 0.000 0.477 98 c N 1.285 119.735 118.600 -0.250 0.000 2.462 98 c HA -0.125 4.444 4.570 -0.003 0.000 0.278 98 c C 2.282 176.204 174.090 -0.279 0.000 1.253 98 c CA 0.715 56.881 56.329 -0.272 0.000 1.713 98 c CB -0.754 41.603 42.510 -0.254 0.000 2.049 98 c HN 0.401 nan 8.230 nan 0.000 0.477 99 D N 0.668 120.879 120.400 -0.314 0.000 2.104 99 D HA -0.151 4.488 4.640 -0.003 0.000 0.194 99 D C 2.176 178.351 176.300 -0.209 0.000 0.994 99 D CA 1.105 54.839 54.000 -0.443 0.000 0.830 99 D CB -0.537 40.081 40.800 -0.304 0.000 0.959 99 D HN 0.497 nan 8.370 nan 0.000 0.452 100 K N 0.734 120.993 120.400 -0.235 0.000 2.057 100 K HA -0.107 4.212 4.320 -0.003 0.000 0.207 100 K C 1.935 178.441 176.600 -0.157 0.000 1.049 100 K CA 1.312 57.481 56.287 -0.196 0.000 0.931 100 K CB -0.079 32.275 32.500 -0.243 0.000 0.714 100 K HN 0.065 nan 8.250 nan 0.000 0.440 101 A N 0.970 123.686 122.820 -0.174 0.000 1.930 101 A HA -0.034 4.284 4.320 -0.003 0.000 0.217 101 A C 2.311 179.770 177.584 -0.208 0.000 1.175 101 A CA 1.709 53.646 52.037 -0.165 0.000 0.627 101 A CB -0.568 18.334 19.000 -0.165 0.000 0.815 101 A HN 0.474 nan 8.150 nan 0.000 0.443 102 A N -0.028 122.646 122.820 -0.243 0.000 1.873 102 A HA 0.203 4.521 4.320 -0.003 0.000 0.215 102 A C 2.520 179.667 177.584 -0.729 0.000 1.186 102 A CA 1.971 53.710 52.037 -0.496 0.000 0.616 102 A CB -1.080 17.679 19.000 -0.402 0.000 0.823 102 A HN 1.029 nan 8.150 nan 0.000 0.442 103 A N -0.099 122.561 122.820 -0.266 0.000 1.908 103 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 103 A C 2.144 179.677 177.584 -0.086 0.000 1.181 103 A CA 1.655 53.628 52.037 -0.107 0.000 0.627 103 A CB -0.643 18.408 19.000 0.085 0.000 0.818 103 A HN 0.494 nan 8.150 nan 0.000 0.445 104 I N -1.107 119.407 120.570 -0.092 0.000 2.179 104 I HA -0.313 3.856 4.170 -0.003 0.000 0.242 104 I C 2.693 178.775 176.117 -0.059 0.000 1.088 104 I CA 1.339 62.613 61.300 -0.043 0.000 1.357 104 I CB -0.330 37.638 38.000 -0.055 0.000 1.051 104 I HN 0.553 nan 8.210 nan 0.000 0.409 105 c N 0.699 119.204 118.600 -0.159 0.000 2.413 105 c HA -0.240 4.329 4.570 -0.003 0.000 0.276 105 c C 2.794 176.887 174.090 0.005 0.000 1.236 105 c CA 0.855 57.107 56.329 -0.129 0.000 1.735 105 c CB -1.130 41.234 42.510 -0.244 0.000 2.031 105 c HN 0.444 nan 8.230 nan 0.000 0.474 106 F N 1.043 120.957 119.950 -0.060 0.000 2.134 106 F HA -0.043 4.482 4.527 -0.002 0.000 0.299 106 F C 2.623 178.424 175.800 0.002 0.000 1.097 106 F CA 1.530 59.483 58.000 -0.079 0.000 1.264 106 F CB -1.225 37.561 39.000 -0.358 0.000 1.001 106 F HN 0.267 nan 8.300 nan 0.000 0.479 107 R N 0.757 121.364 120.500 0.179 0.000 2.073 107 R HA -0.156 4.183 4.340 -0.003 0.000 0.234 107 R C 1.548 177.909 176.300 0.102 0.000 1.134 107 R CA 1.894 58.069 56.100 0.124 0.000 0.952 107 R CB -0.597 29.761 30.300 0.097 0.000 0.850 107 R HN 0.173 nan 8.270 nan 0.000 0.433 108 D N 0.109 120.560 120.400 0.084 0.000 2.264 108 D HA -0.077 4.561 4.640 -0.003 0.000 0.208 108 D C 0.882 177.233 176.300 0.085 0.000 0.966 108 D CA 0.861 54.902 54.000 0.068 0.000 0.864 108 D CB -0.137 40.689 40.800 0.044 0.000 0.933 108 D HN 0.298 nan 8.370 nan 0.000 0.499 109 N N 0.179 118.951 118.700 0.119 0.000 2.203 109 N HA -0.001 4.737 4.740 -0.003 0.000 0.207 109 N C 1.434 177.042 175.510 0.163 0.000 1.130 109 N CA -0.204 52.926 53.050 0.134 0.000 0.861 109 N CB 0.762 39.337 38.487 0.146 0.000 1.005 109 N HN 0.028 nan 8.380 nan 0.000 0.507 110 L N 2.632 123.949 121.223 0.157 0.000 2.137 110 L HA -0.215 4.124 4.340 -0.003 0.000 0.213 110 L C 2.236 179.188 176.870 0.136 0.000 1.085 110 L CA 1.843 56.769 54.840 0.143 0.000 0.760 110 L CB -0.533 41.577 42.059 0.085 0.000 0.893 110 L HN 0.257 nan 8.230 nan 0.000 0.434 111 K N -1.794 118.674 120.400 0.114 0.000 2.211 111 K HA -0.074 4.245 4.320 -0.003 0.000 0.203 111 K C 1.318 177.994 176.600 0.126 0.000 1.050 111 K CA 1.502 57.850 56.287 0.101 0.000 0.945 111 K CB -0.661 31.884 32.500 0.076 0.000 0.732 111 K HN 0.419 nan 8.250 nan 0.000 0.451 112 T N -2.213 112.432 114.554 0.152 0.000 3.176 112 T HA 0.071 4.419 4.350 -0.003 0.000 0.263 112 T C -0.438 174.396 174.700 0.223 0.000 1.021 112 T CA -0.885 61.311 62.100 0.160 0.000 0.905 112 T CB -0.455 68.493 68.868 0.133 0.000 1.057 112 T HN 0.274 nan 8.240 nan 0.000 0.558 113 Y N 2.910 123.275 120.300 0.108 0.000 2.436 113 Y HA 0.476 5.024 4.550 -0.003 0.000 0.336 113 Y C -0.288 175.723 175.900 0.185 0.000 1.049 113 Y CA -0.821 57.361 58.100 0.137 0.000 1.294 113 Y CB 0.423 38.898 38.460 0.024 0.000 1.179 113 Y HN 0.010 nan 8.280 nan 0.000 0.520 114 K N 5.918 126.369 120.400 0.086 0.000 2.235 114 K HA 0.226 4.545 4.320 -0.003 0.000 0.266 114 K C 0.648 177.131 176.600 -0.194 0.000 0.980 114 K CA -0.640 55.629 56.287 -0.031 0.000 0.849 114 K CB 1.555 33.945 32.500 -0.184 0.000 1.098 114 K HN 0.617 nan 8.250 nan 0.000 0.445 115 K N 2.620 122.990 120.400 -0.050 0.000 2.362 115 K HA -0.144 4.174 4.320 -0.003 0.000 0.200 115 K C 1.289 177.793 176.600 -0.161 0.000 1.046 115 K CA 1.139 57.416 56.287 -0.016 0.000 0.952 115 K CB 0.232 32.770 32.500 0.063 0.000 0.753 115 K HN 0.545 nan 8.250 nan 0.000 0.466 116 R N -1.097 119.229 120.500 -0.291 0.000 2.235 116 R HA -0.103 4.236 4.340 -0.003 0.000 0.213 116 R C 0.861 176.970 176.300 -0.319 0.000 1.059 116 R CA 1.000 56.909 56.100 -0.318 0.000 0.997 116 R CB -0.247 29.812 30.300 -0.402 0.000 0.884 116 R HN 0.157 nan 8.270 nan 0.000 0.462 117 Y N 1.902 121.977 120.300 -0.376 0.000 2.510 117 Y HA 0.236 4.785 4.550 -0.002 0.000 0.273 117 Y C 1.233 176.692 175.900 -0.735 0.000 1.119 117 Y CA -0.742 56.983 58.100 -0.624 0.000 1.286 117 Y CB -0.074 37.684 38.460 -1.169 0.000 1.061 117 Y HN 0.089 nan 8.280 nan 0.000 0.542 118 M N -0.521 118.803 119.600 -0.460 0.000 2.243 118 M HA 0.494 4.972 4.480 -0.003 0.000 0.341 118 M C 1.134 177.431 176.300 -0.004 0.000 1.130 118 M CA 0.204 55.423 55.300 -0.135 0.000 1.162 118 M CB 0.559 33.197 32.600 0.063 0.000 1.497 118 M HN 0.170 nan 8.290 nan 0.000 0.456 119 A N 0.878 123.763 122.820 0.109 0.000 2.832 119 A HA -0.248 4.071 4.320 -0.003 0.000 0.280 119 A C -0.393 177.226 177.584 0.058 0.000 1.464 119 A CA 0.921 52.987 52.037 0.050 0.000 0.804 119 A CB -2.776 16.191 19.000 -0.054 0.000 1.020 119 A HN 0.946 nan 8.150 nan 0.000 0.563 120 Y N 0.390 120.678 120.300 -0.020 0.000 2.335 120 Y HA 0.485 5.033 4.550 -0.003 0.000 0.331 120 Y C -1.912 173.988 175.900 0.001 0.000 1.094 120 Y CA -1.502 56.586 58.100 -0.020 0.000 1.253 120 Y CB 0.784 39.230 38.460 -0.024 0.000 1.203 120 Y HN 0.313 nan 8.280 nan 0.000 0.508 121 P HA 0.061 nan 4.420 nan 0.000 0.271 121 P C -0.758 176.495 177.300 -0.078 0.000 1.220 121 P CA -0.003 62.971 63.100 -0.211 0.000 0.768 121 P CB 0.739 32.261 31.700 -0.297 0.000 0.848 125 L N 1.423 122.643 121.223 -0.004 0.000 2.554 125 L HA 0.193 4.532 4.340 -0.003 0.000 0.226 125 L C 0.369 177.344 176.870 0.176 0.000 1.137 125 L CA 0.247 55.110 54.840 0.039 0.000 0.863 125 L CB -0.259 41.727 42.059 -0.122 0.000 0.985 125 L HN 0.323 nan 8.230 nan 0.000 0.451 126 c N -0.171 118.530 118.600 0.169 0.000 2.539 126 c HA 0.218 4.787 4.570 -0.003 0.000 0.392 126 c C 1.481 175.605 174.090 0.056 0.000 1.269 126 c CA -0.680 55.721 56.329 0.120 0.000 2.250 126 c CB 1.017 43.560 42.510 0.055 0.000 2.584 126 c HN 0.320 nan 8.230 nan 0.000 0.589 127 S N 1.353 117.076 115.700 0.038 0.000 2.550 127 S HA -0.018 4.451 4.470 -0.003 0.000 0.285 127 S C 1.259 175.873 174.600 0.024 0.000 1.326 127 S CA 0.152 58.369 58.200 0.028 0.000 1.037 127 S CB 0.487 63.698 63.200 0.019 0.000 0.838 127 S HN 0.894 nan 8.310 nan 0.000 0.519 128 S N 2.190 117.903 115.700 0.022 0.000 2.478 128 S HA 0.152 4.621 4.470 -0.003 0.000 0.222 128 S C 0.437 175.053 174.600 0.025 0.000 1.008 128 S CA 0.078 58.291 58.200 0.022 0.000 0.928 128 S CB 0.001 63.212 63.200 0.018 0.000 0.781 128 S HN 0.595 nan 8.310 nan 0.000 0.518 129 K N 3.074 123.489 120.400 0.025 0.000 2.300 129 K HA 0.405 4.723 4.320 -0.003 0.000 0.264 129 K C -0.780 175.842 176.600 0.036 0.000 1.083 129 K CA -0.072 56.231 56.287 0.027 0.000 0.958 129 K CB 0.488 32.998 32.500 0.016 0.000 1.318 129 K HN -0.007 nan 8.250 nan 0.000 0.448 130 S N 2.345 118.081 115.700 0.061 0.000 2.576 130 S HA 0.047 4.516 4.470 -0.003 0.000 0.276 130 S C -0.054 174.588 174.600 0.071 0.000 1.339 130 S CA -0.592 57.672 58.200 0.106 0.000 1.039 130 S CB 0.825 64.120 63.200 0.158 0.000 0.902 130 S HN 0.644 nan 8.310 nan 0.000 0.516 131 E N 0.861 121.075 120.200 0.022 0.000 2.373 131 E HA 0.177 4.526 4.350 -0.003 0.000 0.263 131 E C -0.693 175.964 176.600 0.094 0.000 1.073 131 E CA -0.549 55.809 56.400 -0.070 0.000 0.894 131 E CB 0.477 29.934 29.700 -0.406 0.000 1.008 131 E HN 0.159 nan 8.360 nan 0.000 0.420 132 K N 2.012 122.476 120.400 0.108 0.000 2.201 132 K HA 0.223 4.541 4.320 -0.003 0.000 0.278 132 K C -0.769 175.989 176.600 0.264 0.000 1.027 132 K CA -0.443 55.941 56.287 0.161 0.000 0.909 132 K CB 0.797 33.346 32.500 0.083 0.000 1.062 132 K HN 0.522 nan 8.250 nan 0.000 0.465 133 c N 0.000 118.715 118.600 0.191 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 133 c CA 0.000 56.348 56.329 0.032 0.000 1.963 133 c CB 0.000 42.446 42.510 -0.107 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568