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 3cga_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLEKALDVMV STFHKYSGKE GDKFKLNKSE LKELLTRELP SFLGKRTDEA DATA SEQUENCE AFQKLMSNLD SNRDNEVDFQ EYCVFLSCIA MMCNEFF 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.318 177.300 0.031 0.000 1.155 4 P CA 0.000 63.117 63.100 0.027 0.000 0.800 4 P CB 0.000 31.715 31.700 0.026 0.000 0.726 5 L N 1.030 122.270 121.223 0.029 0.000 2.217 5 L HA 0.059 4.421 4.340 0.036 0.000 0.211 5 L C 1.835 178.726 176.870 0.035 0.000 1.107 5 L CA 2.002 56.860 54.840 0.030 0.000 0.783 5 L CB -0.252 41.822 42.059 0.025 0.000 0.919 5 L HN 0.154 nan 8.230 nan 0.000 0.442 6 E N -0.977 119.243 120.200 0.034 0.000 2.086 6 E HA -0.149 4.223 4.350 0.036 0.000 0.190 6 E C 1.988 178.615 176.600 0.046 0.000 0.975 6 E CA 0.703 57.126 56.400 0.038 0.000 0.813 6 E CB 0.085 29.803 29.700 0.031 0.000 0.768 6 E HN 0.434 nan 8.360 nan 0.000 0.457 7 K N 0.674 121.100 120.400 0.043 0.000 2.148 7 K HA -0.049 4.292 4.320 0.036 0.000 0.204 7 K C 2.029 178.666 176.600 0.061 0.000 1.050 7 K CA 1.036 57.353 56.287 0.049 0.000 0.942 7 K CB -0.007 32.518 32.500 0.043 0.000 0.724 7 K HN 0.019 nan 8.250 nan 0.000 0.446 8 A N 1.149 124.003 122.820 0.057 0.000 1.929 8 A HA -0.060 4.281 4.320 0.036 0.000 0.216 8 A C 2.055 179.687 177.584 0.081 0.000 1.176 8 A CA 1.042 53.118 52.037 0.065 0.000 0.628 8 A CB -0.459 18.571 19.000 0.050 0.000 0.816 8 A HN 0.154 nan 8.150 nan 0.000 0.444 9 L N -0.818 120.451 121.223 0.076 0.000 2.217 9 L HA -0.100 4.262 4.340 0.036 0.000 0.211 9 L C 2.035 178.984 176.870 0.132 0.000 1.107 9 L CA 1.283 56.181 54.840 0.097 0.000 0.783 9 L CB -0.150 41.957 42.059 0.080 0.000 0.919 9 L HN 0.393 nan 8.230 nan 0.000 0.442 10 D N -0.870 119.598 120.400 0.113 0.000 2.346 10 D HA -0.042 4.620 4.640 0.036 0.000 0.206 10 D C 2.120 178.510 176.300 0.150 0.000 1.001 10 D CA 0.432 54.510 54.000 0.129 0.000 0.871 10 D CB 0.685 41.539 40.800 0.091 0.000 0.943 10 D HN 0.074 nan 8.370 nan 0.000 0.518 11 V N 1.054 121.050 119.914 0.136 0.000 2.407 11 V HA -0.235 3.907 4.120 0.036 0.000 0.248 11 V C 2.554 178.775 176.094 0.212 0.000 1.055 11 V CA 1.254 63.644 62.300 0.150 0.000 1.049 11 V CB -0.318 31.576 31.823 0.118 0.000 0.662 11 V HN 0.246 nan 8.190 nan 0.000 0.455 12 M N -1.009 118.726 119.600 0.225 0.000 2.229 12 M HA -0.117 4.385 4.480 0.036 0.000 0.264 12 M C 2.100 178.694 176.300 0.491 0.000 1.063 12 M CA 1.388 56.884 55.300 0.327 0.000 1.114 12 M CB -0.450 32.284 32.600 0.222 0.000 1.387 12 M HN 0.233 nan 8.290 nan 0.000 0.420 13 V N 0.033 120.196 119.914 0.414 0.000 2.283 13 V HA -0.186 3.955 4.120 0.036 0.000 0.243 13 V C 2.485 178.815 176.094 0.394 0.000 1.039 13 V CA 2.107 64.681 62.300 0.456 0.000 1.016 13 V CB -0.939 31.047 31.823 0.271 0.000 0.650 13 V HN 0.566 nan 8.190 nan 0.000 0.449 14 S N -0.657 115.221 115.700 0.297 0.000 2.447 14 S HA -0.166 4.325 4.470 0.036 0.000 0.233 14 S C 1.821 176.582 174.600 0.268 0.000 1.006 14 S CA 1.602 59.963 58.200 0.269 0.000 0.957 14 S CB -0.582 62.721 63.200 0.171 0.000 0.773 14 S HN 0.566 nan 8.310 nan 0.000 0.507 15 T N 1.701 116.425 114.554 0.284 0.000 2.812 15 T HA 0.098 4.470 4.350 0.036 0.000 0.264 15 T C 1.134 175.980 174.700 0.244 0.000 1.042 15 T CA 1.051 63.322 62.100 0.284 0.000 1.140 15 T CB -0.515 68.541 68.868 0.312 0.000 0.870 15 T HN 0.491 nan 8.240 nan 0.000 0.445 16 F N 2.474 122.363 119.950 -0.102 0.000 2.000 16 F HA -0.290 4.275 4.527 0.062 0.000 0.296 16 F C 2.528 178.237 175.800 -0.153 0.000 1.159 16 F CA 1.790 59.540 58.000 -0.417 0.000 1.183 16 F CB -0.465 38.133 39.000 -0.670 0.000 0.959 16 F HN 0.240 nan 8.300 nan 0.000 0.490 17 H N 0.213 119.554 119.070 0.452 0.000 2.538 17 H HA -0.209 4.366 4.556 0.032 0.000 0.294 17 H C 2.002 177.354 175.328 0.039 0.000 1.083 17 H CA 1.619 57.819 56.048 0.252 0.000 1.233 17 H CB -0.602 29.285 29.762 0.209 0.000 1.360 17 H HN 0.377 nan 8.280 nan 0.000 0.571 18 K N -0.229 120.229 120.400 0.097 0.000 2.362 18 K HA -0.124 4.217 4.320 0.036 0.000 0.200 18 K C 0.632 176.880 176.600 -0.587 0.000 1.046 18 K CA 1.109 57.265 56.287 -0.218 0.000 0.952 18 K CB 0.226 32.586 32.500 -0.233 0.000 0.753 18 K HN 0.288 nan 8.250 nan 0.000 0.466 19 Y N -2.665 117.554 120.300 -0.136 0.000 2.550 19 Y HA 0.051 4.621 4.550 0.034 0.000 0.275 19 Y C 2.104 177.877 175.900 -0.212 0.000 1.148 19 Y CA 0.065 58.065 58.100 -0.166 0.000 1.200 19 Y CB 0.214 38.558 38.460 -0.193 0.000 1.299 19 Y HN 0.073 nan 8.280 nan 0.000 0.509 20 S N -0.144 115.440 115.700 -0.194 0.000 2.442 20 S HA -0.072 4.420 4.470 0.036 0.000 0.236 20 S C 1.925 176.483 174.600 -0.070 0.000 1.007 20 S CA 1.234 59.297 58.200 -0.229 0.000 0.965 20 S CB -0.641 62.272 63.200 -0.480 0.000 0.773 20 S HN 0.429 nan 8.310 nan 0.000 0.504 21 G N 0.782 109.558 108.800 -0.041 0.000 2.939 21 G HA2 0.155 4.137 3.960 0.036 0.000 0.210 21 G HA3 0.155 4.137 3.960 0.036 0.000 0.210 21 G C 1.363 176.224 174.900 -0.064 0.000 1.160 21 G CA -0.277 44.792 45.100 -0.052 0.000 0.770 21 G HN 0.432 nan 8.290 nan 0.000 0.543 22 K N 0.110 120.472 120.400 -0.062 0.000 2.063 22 K HA -0.020 4.322 4.320 0.036 0.000 0.208 22 K C 0.314 176.888 176.600 -0.044 0.000 1.048 22 K CA 0.932 57.185 56.287 -0.057 0.000 0.928 22 K CB 0.074 32.545 32.500 -0.047 0.000 0.713 22 K HN 0.367 nan 8.250 nan 0.000 0.442 23 E N -1.521 118.656 120.200 -0.038 0.000 2.317 23 E HA 0.349 4.721 4.350 0.036 0.000 0.270 23 E C -0.092 176.490 176.600 -0.030 0.000 0.885 23 E CA -0.319 56.063 56.400 -0.030 0.000 0.760 23 E CB 2.128 31.816 29.700 -0.019 0.000 1.227 23 E HN 0.215 nan 8.360 nan 0.000 0.434 24 G N 2.852 111.637 108.800 -0.025 0.000 2.614 24 G HA2 -0.342 3.640 3.960 0.036 0.000 0.303 24 G HA3 -0.342 3.640 3.960 0.036 0.000 0.303 24 G C -0.078 174.807 174.900 -0.026 0.000 1.270 24 G CA 0.351 45.440 45.100 -0.018 0.000 0.988 24 G HN 0.683 nan 8.290 nan 0.000 0.551 25 D N 1.139 121.538 120.400 -0.002 0.000 2.502 25 D HA 0.138 4.799 4.640 0.036 0.000 0.249 25 D C 1.475 177.758 176.300 -0.028 0.000 1.188 25 D CA 0.391 54.396 54.000 0.008 0.000 0.890 25 D CB 0.444 41.290 40.800 0.076 0.000 1.140 25 D HN 0.447 nan 8.370 nan 0.000 0.505 26 K N 2.875 123.181 120.400 -0.156 0.000 2.505 26 K HA 0.009 4.350 4.320 0.036 0.000 0.192 26 K C 0.419 176.909 176.600 -0.183 0.000 1.025 26 K CA 0.179 56.332 56.287 -0.223 0.000 1.086 26 K CB 0.272 32.556 32.500 -0.361 0.000 0.840 26 K HN 0.387 nan 8.250 nan 0.000 0.514 27 F N 0.898 120.967 119.950 0.198 0.000 2.661 27 F HA 0.234 4.791 4.527 0.051 0.000 0.306 27 F C -0.141 175.909 175.800 0.417 0.000 1.094 27 F CA -0.244 57.944 58.000 0.313 0.000 1.254 27 F CB 0.417 39.535 39.000 0.198 0.000 1.040 27 F HN -0.265 nan 8.300 nan 0.000 0.562 28 K N 0.268 120.902 120.400 0.390 0.000 2.532 28 K HA 0.592 4.933 4.320 0.036 0.000 0.265 28 K C -1.336 175.267 176.600 0.004 0.000 0.948 28 K CA -0.880 55.583 56.287 0.292 0.000 0.842 28 K CB 2.614 35.256 32.500 0.236 0.000 1.392 28 K HN -0.151 nan 8.250 nan 0.000 0.436 29 L N 2.577 123.741 121.223 -0.099 0.000 2.275 29 L HA 0.318 4.680 4.340 0.036 0.000 0.288 29 L C -0.034 176.795 176.870 -0.068 0.000 1.046 29 L CA -0.738 53.999 54.840 -0.171 0.000 0.805 29 L CB 0.622 42.519 42.059 -0.271 0.000 1.193 29 L HN 0.704 nan 8.230 nan 0.000 0.426 30 N N 1.710 120.376 118.700 -0.057 0.000 2.538 30 N HA 0.309 5.070 4.740 0.036 0.000 0.292 30 N C 0.391 175.872 175.510 -0.048 0.000 1.262 30 N CA -0.899 52.131 53.050 -0.033 0.000 0.976 30 N CB 0.872 39.349 38.487 -0.016 0.000 1.161 30 N HN 0.252 nan 8.380 nan 0.000 0.598 31 K N -0.107 120.275 120.400 -0.031 0.000 1.985 31 K HA -0.109 4.233 4.320 0.036 0.000 0.210 31 K C 1.889 178.462 176.600 -0.045 0.000 1.047 31 K CA 2.045 58.313 56.287 -0.031 0.000 0.932 31 K CB -0.448 32.054 32.500 0.005 0.000 0.716 31 K HN 0.602 nan 8.250 nan 0.000 0.439 32 S N 1.020 116.706 115.700 -0.022 0.000 2.368 32 S HA -0.270 4.222 4.470 0.036 0.000 0.226 32 S C 1.873 176.445 174.600 -0.047 0.000 1.044 32 S CA 1.769 59.957 58.200 -0.021 0.000 1.062 32 S CB -0.563 62.635 63.200 -0.003 0.000 0.931 32 S HN 0.341 nan 8.310 nan 0.000 0.440 33 E N 0.554 120.726 120.200 -0.046 0.000 2.058 33 E HA -0.127 4.245 4.350 0.036 0.000 0.194 33 E C 2.103 178.612 176.600 -0.151 0.000 0.997 33 E CA 1.117 57.487 56.400 -0.051 0.000 0.801 33 E CB -0.253 29.412 29.700 -0.059 0.000 0.746 33 E HN 0.307 nan 8.360 nan 0.000 0.450 34 L N 1.396 122.518 121.223 -0.168 0.000 2.093 34 L HA -0.162 4.200 4.340 0.036 0.000 0.208 34 L C 2.182 178.876 176.870 -0.293 0.000 1.085 34 L CA 1.782 56.489 54.840 -0.222 0.000 0.755 34 L CB -0.240 41.713 42.059 -0.177 0.000 0.904 34 L HN -0.098 nan 8.230 nan 0.000 0.435 35 K N -0.442 119.784 120.400 -0.290 0.000 2.057 35 K HA -0.201 4.141 4.320 0.036 0.000 0.206 35 K C 1.996 178.387 176.600 -0.347 0.000 1.050 35 K CA 1.662 57.690 56.287 -0.432 0.000 0.935 35 K CB -0.161 32.138 32.500 -0.335 0.000 0.715 35 K HN 0.400 nan 8.250 nan 0.000 0.439 36 E N 0.657 120.714 120.200 -0.239 0.000 2.033 36 E HA -0.249 4.123 4.350 0.036 0.000 0.199 36 E C 2.025 178.354 176.600 -0.453 0.000 1.011 36 E CA 1.699 57.977 56.400 -0.204 0.000 0.815 36 E CB -0.207 29.495 29.700 0.004 0.000 0.755 36 E HN 0.339 nan 8.360 nan 0.000 0.451 37 L N 0.803 121.548 121.223 -0.797 0.000 1.990 37 L HA -0.268 4.094 4.340 0.036 0.000 0.213 37 L C 2.259 178.893 176.870 -0.392 0.000 1.072 37 L CA 1.396 55.670 54.840 -0.943 0.000 0.755 37 L CB -0.190 41.436 42.059 -0.722 0.000 0.889 37 L HN 0.199 nan 8.230 nan 0.000 0.432 38 L N -1.361 119.694 121.223 -0.279 0.000 1.976 38 L HA -0.232 4.130 4.340 0.036 0.000 0.209 38 L C 2.643 179.432 176.870 -0.134 0.000 1.071 38 L CA 1.939 56.691 54.840 -0.147 0.000 0.746 38 L CB -1.250 40.693 42.059 -0.193 0.000 0.890 38 L HN 0.286 nan 8.230 nan 0.000 0.432 39 T N -0.534 113.900 114.554 -0.200 0.000 2.737 39 T HA -0.186 4.185 4.350 0.036 0.000 0.269 39 T C 2.077 176.730 174.700 -0.078 0.000 1.040 39 T CA 1.532 63.553 62.100 -0.132 0.000 1.142 39 T CB 0.037 68.811 68.868 -0.157 0.000 0.861 39 T HN 0.253 nan 8.240 nan 0.000 0.456 40 R N -0.154 120.292 120.500 -0.091 0.000 2.087 40 R HA 0.141 4.502 4.340 0.036 0.000 0.213 40 R C 2.327 178.617 176.300 -0.017 0.000 1.137 40 R CA 0.711 56.794 56.100 -0.029 0.000 1.022 40 R CB -0.011 30.307 30.300 0.030 0.000 0.920 40 R HN 0.372 nan 8.270 nan 0.000 0.451 41 E N 0.449 120.627 120.200 -0.038 0.000 2.400 41 E HA 0.078 4.450 4.350 0.036 0.000 0.195 41 E C 0.500 177.109 176.600 0.015 0.000 1.012 41 E CA 0.503 56.912 56.400 0.014 0.000 0.875 41 E CB 0.543 30.269 29.700 0.043 0.000 0.859 41 E HN 0.184 nan 8.360 nan 0.000 0.498 42 L N 1.781 123.001 121.223 -0.004 0.000 2.725 42 L HA 0.182 4.544 4.340 0.036 0.000 0.270 42 L C -1.865 174.980 176.870 -0.042 0.000 1.422 42 L CA -0.880 53.971 54.840 0.019 0.000 0.770 42 L CB 1.738 43.889 42.059 0.154 0.000 1.081 42 L HN -0.136 nan 8.230 nan 0.000 0.527 43 P HA -0.059 nan 4.420 nan 0.000 0.219 43 P C 1.380 178.588 177.300 -0.154 0.000 1.150 43 P CA 0.932 63.977 63.100 -0.092 0.000 0.814 43 P CB 0.497 32.146 31.700 -0.085 0.000 0.787 44 S N 0.728 116.223 115.700 -0.341 0.000 2.378 44 S HA -0.140 4.352 4.470 0.036 0.000 0.221 44 S C 1.212 175.596 174.600 -0.360 0.000 1.037 44 S CA 1.349 59.246 58.200 -0.504 0.000 1.069 44 S CB -1.343 61.246 63.200 -1.019 0.000 1.006 44 S HN 0.104 nan 8.310 nan 0.000 0.423 45 F N 1.548 121.472 119.950 -0.043 0.000 2.697 45 F HA 0.217 4.768 4.527 0.040 0.000 0.298 45 F C 1.357 177.173 175.800 0.025 0.000 1.308 45 F CA -0.255 57.725 58.000 -0.034 0.000 1.447 45 F CB -0.781 38.172 39.000 -0.077 0.000 1.082 45 F HN 0.148 nan 8.300 nan 0.000 0.517 46 L N -1.195 120.083 121.223 0.091 0.000 2.624 46 L HA 0.327 4.688 4.340 0.036 0.000 0.222 46 L C 1.833 178.757 176.870 0.090 0.000 1.046 46 L CA 1.221 56.122 54.840 0.101 0.000 0.872 46 L CB -0.215 41.874 42.059 0.050 0.000 1.190 46 L HN 0.404 nan 8.230 nan 0.000 0.487 47 G N 1.350 110.174 108.800 0.040 0.000 2.601 47 G HA2 -0.434 3.548 3.960 0.036 0.000 0.306 47 G HA3 -0.434 3.548 3.960 0.036 0.000 0.306 47 G C 0.912 175.832 174.900 0.034 0.000 1.172 47 G CA 0.800 45.919 45.100 0.031 0.000 0.966 47 G HN 0.304 nan 8.290 nan 0.000 0.542 48 K N -0.782 119.644 120.400 0.043 0.000 2.538 48 K HA 0.197 4.539 4.320 0.036 0.000 0.215 48 K C 0.844 177.463 176.600 0.032 0.000 1.345 48 K CA -0.508 55.799 56.287 0.033 0.000 0.985 48 K CB 0.466 32.974 32.500 0.013 0.000 1.116 48 K HN 0.159 nan 8.250 nan 0.000 0.582 49 R N 2.267 122.792 120.500 0.042 0.000 3.147 49 R HA -0.036 4.325 4.340 0.036 0.000 0.230 49 R C 0.324 176.594 176.300 -0.050 0.000 1.549 49 R CA 0.561 56.660 56.100 -0.001 0.000 1.025 49 R CB -1.288 29.033 30.300 0.034 0.000 1.180 49 R HN 0.243 nan 8.270 nan 0.000 0.575 50 T N -2.237 112.232 114.554 -0.141 0.000 3.243 50 T HA 0.044 4.416 4.350 0.036 0.000 0.264 50 T C 0.715 175.093 174.700 -0.536 0.000 1.000 50 T CA -0.416 61.525 62.100 -0.266 0.000 0.901 50 T CB 0.105 68.985 68.868 0.020 0.000 1.083 50 T HN 0.297 nan 8.240 nan 0.000 0.559 51 D N 2.062 122.109 120.400 -0.587 0.000 2.036 51 D HA -0.038 4.623 4.640 0.036 0.000 0.236 51 D C 1.235 177.247 176.300 -0.479 0.000 0.976 51 D CA 1.163 54.908 54.000 -0.425 0.000 0.918 51 D CB -0.185 40.479 40.800 -0.226 0.000 1.094 51 D HN 0.503 nan 8.370 nan 0.000 0.459 52 E N -2.584 117.333 120.200 -0.471 0.000 1.119 52 E HA 0.027 4.399 4.350 0.036 0.000 0.202 52 E C 1.237 177.735 176.600 -0.170 0.000 0.912 52 E CA 0.610 56.867 56.400 -0.240 0.000 0.851 52 E CB -0.778 28.877 29.700 -0.075 0.000 4.846 52 E HN 0.197 nan 8.360 nan 0.000 0.582 53 A N 0.973 123.675 122.820 -0.197 0.000 2.030 53 A HA 0.430 4.772 4.320 0.036 0.000 0.215 53 A C 2.118 179.634 177.584 -0.114 0.000 1.164 53 A CA 1.334 53.302 52.037 -0.115 0.000 0.697 53 A CB -0.130 18.816 19.000 -0.091 0.000 0.827 53 A HN 0.238 nan 8.150 nan 0.000 0.457 54 A N -0.365 122.323 122.820 -0.220 0.000 1.872 54 A HA 0.117 4.458 4.320 0.036 0.000 0.214 54 A C 1.813 179.430 177.584 0.055 0.000 1.187 54 A CA 1.365 53.328 52.037 -0.124 0.000 0.614 54 A CB -0.689 18.199 19.000 -0.188 0.000 0.826 54 A HN 0.397 nan 8.150 nan 0.000 0.442 55 F N 0.029 119.966 119.950 -0.022 0.000 2.134 55 F HA -0.122 4.427 4.527 0.038 0.000 0.299 55 F C 2.463 178.236 175.800 -0.045 0.000 1.097 55 F CA 1.348 59.326 58.000 -0.037 0.000 1.264 55 F CB -1.289 37.690 39.000 -0.035 0.000 1.001 55 F HN 0.304 nan 8.300 nan 0.000 0.479 56 Q N 0.869 120.748 119.800 0.133 0.000 2.226 56 Q HA -0.200 4.162 4.340 0.036 0.000 0.204 56 Q C 1.903 177.921 176.000 0.031 0.000 0.975 56 Q CA 1.580 57.419 55.803 0.060 0.000 0.866 56 Q CB -0.153 28.602 28.738 0.028 0.000 0.915 56 Q HN 0.191 nan 8.270 nan 0.000 0.440 57 K N -1.296 119.122 120.400 0.029 0.000 2.361 57 K HA 0.114 4.455 4.320 0.036 0.000 0.194 57 K C 1.210 177.813 176.600 0.004 0.000 1.032 57 K CA 0.163 56.458 56.287 0.012 0.000 1.048 57 K CB 0.003 32.509 32.500 0.011 0.000 0.842 57 K HN 0.204 nan 8.250 nan 0.000 0.526 58 L N 0.463 121.703 121.223 0.028 0.000 2.201 58 L HA 0.016 4.378 4.340 0.036 0.000 0.212 58 L C 2.055 178.857 176.870 -0.113 0.000 1.105 58 L CA 1.328 56.161 54.840 -0.012 0.000 0.775 58 L CB -0.256 41.860 42.059 0.096 0.000 0.913 58 L HN 0.374 nan 8.230 nan 0.000 0.440 59 M N -2.384 117.181 119.600 -0.059 0.000 2.466 59 M HA 0.044 4.546 4.480 0.036 0.000 0.265 59 M C 2.094 178.360 176.300 -0.057 0.000 1.122 59 M CA 1.373 56.626 55.300 -0.078 0.000 1.157 59 M CB -0.143 32.435 32.600 -0.038 0.000 1.352 59 M HN 0.040 nan 8.290 nan 0.000 0.464 60 S N 0.738 116.419 115.700 -0.031 0.000 2.428 60 S HA 0.053 4.545 4.470 0.036 0.000 0.230 60 S C 1.682 176.267 174.600 -0.026 0.000 1.014 60 S CA 1.115 59.303 58.200 -0.019 0.000 0.957 60 S CB -0.622 62.575 63.200 -0.006 0.000 0.784 60 S HN 0.605 nan 8.310 nan 0.000 0.499 61 N N 1.151 119.827 118.700 -0.040 0.000 2.424 61 N HA 0.202 4.964 4.740 0.036 0.000 0.178 61 N C 1.338 176.817 175.510 -0.052 0.000 1.060 61 N CA 0.365 53.396 53.050 -0.031 0.000 0.901 61 N CB 0.011 38.490 38.487 -0.012 0.000 0.979 61 N HN 0.354 nan 8.380 nan 0.000 0.451 62 L N 0.443 121.597 121.223 -0.115 0.000 2.240 62 L HA -0.038 4.324 4.340 0.036 0.000 0.211 62 L C 0.819 177.665 176.870 -0.041 0.000 1.106 62 L CA 0.643 55.408 54.840 -0.125 0.000 0.793 62 L CB -0.214 41.675 42.059 -0.282 0.000 0.927 62 L HN -0.064 nan 8.230 nan 0.000 0.446 63 D N 0.140 120.520 120.400 -0.033 0.000 3.032 63 D HA -0.025 4.636 4.640 0.036 0.000 0.241 63 D C 1.583 177.888 176.300 0.008 0.000 1.196 63 D CA 0.173 54.170 54.000 -0.004 0.000 0.927 63 D CB 0.272 41.068 40.800 -0.007 0.000 1.129 63 D HN 0.160 nan 8.370 nan 0.000 0.458 64 S N 1.146 116.854 115.700 0.013 0.000 2.407 64 S HA -0.346 4.146 4.470 0.036 0.000 0.235 64 S C 1.700 176.311 174.600 0.018 0.000 1.036 64 S CA 1.434 59.643 58.200 0.016 0.000 1.013 64 S CB -0.601 62.610 63.200 0.019 0.000 0.820 64 S HN 0.560 nan 8.310 nan 0.000 0.476 65 N N 1.634 120.349 118.700 0.024 0.000 2.216 65 N HA -0.110 4.651 4.740 0.036 0.000 0.183 65 N C 0.817 176.340 175.510 0.021 0.000 1.017 65 N CA 1.151 54.216 53.050 0.025 0.000 0.861 65 N CB -0.563 37.944 38.487 0.032 0.000 0.986 65 N HN 0.583 nan 8.380 nan 0.000 0.428 66 R N -1.346 119.165 120.500 0.019 0.000 3.586 66 R HA -0.091 4.271 4.340 0.036 0.000 0.454 66 R C -0.963 175.348 176.300 0.019 0.000 1.008 66 R CA 0.893 57.003 56.100 0.016 0.000 1.075 66 R CB -2.398 27.910 30.300 0.014 0.000 1.789 66 R HN 0.600 nan 8.270 nan 0.000 0.504 67 D N 0.038 120.452 120.400 0.025 0.000 2.395 67 D HA 0.074 4.736 4.640 0.036 0.000 0.226 67 D C 0.374 176.691 176.300 0.028 0.000 1.146 67 D CA -0.162 53.855 54.000 0.028 0.000 0.830 67 D CB -0.106 40.716 40.800 0.037 0.000 0.958 67 D HN 0.271 nan 8.370 nan 0.000 0.501 68 N N -0.226 118.486 118.700 0.021 0.000 2.753 68 N HA -0.206 4.556 4.740 0.036 0.000 0.251 68 N C -1.021 174.499 175.510 0.017 0.000 1.097 68 N CA 1.287 54.346 53.050 0.015 0.000 0.786 68 N CB -0.408 38.087 38.487 0.015 0.000 1.137 68 N HN 0.532 nan 8.380 nan 0.000 0.566 69 E N -1.147 119.069 120.200 0.027 0.000 2.408 69 E HA 0.430 4.801 4.350 0.036 0.000 0.275 69 E C -0.973 175.658 176.600 0.052 0.000 0.935 69 E CA -0.833 55.588 56.400 0.035 0.000 0.775 69 E CB 2.180 31.913 29.700 0.054 0.000 1.277 69 E HN -0.077 nan 8.360 nan 0.000 0.455 70 V N 2.976 122.925 119.914 0.058 0.000 2.311 70 V HA 0.096 4.237 4.120 0.036 0.000 0.275 70 V C -0.112 176.127 176.094 0.241 0.000 1.022 70 V CA -0.679 61.686 62.300 0.108 0.000 0.830 70 V CB 0.792 32.653 31.823 0.062 0.000 1.012 70 V HN 0.630 nan 8.190 nan 0.000 0.452 71 D N 2.873 123.427 120.400 0.256 0.000 2.433 71 D HA 0.083 4.745 4.640 0.036 0.000 0.255 71 D C 1.053 177.581 176.300 0.380 0.000 1.226 71 D CA -0.572 53.643 54.000 0.359 0.000 1.015 71 D CB 0.624 41.554 40.800 0.217 0.000 1.091 71 D HN 0.256 nan 8.370 nan 0.000 0.527 72 F N -0.502 119.373 119.950 -0.125 0.000 2.171 72 F HA -0.160 4.358 4.527 -0.016 0.000 0.300 72 F C 2.403 178.172 175.800 -0.051 0.000 1.090 72 F CA 1.779 59.435 58.000 -0.574 0.000 1.293 72 F CB -0.201 38.245 39.000 -0.923 0.000 1.013 72 F HN 0.472 nan 8.300 nan 0.000 0.486 73 Q N 0.359 120.190 119.800 0.051 0.000 2.045 73 Q HA -0.282 4.080 4.340 0.036 0.000 0.206 73 Q C 2.175 178.161 176.000 -0.023 0.000 0.991 73 Q CA 2.525 58.337 55.803 0.014 0.000 0.851 73 Q CB -0.253 28.522 28.738 0.062 0.000 0.911 73 Q HN 0.568 nan 8.270 nan 0.000 0.418 74 E N -0.753 119.479 120.200 0.054 0.000 2.051 74 E HA -0.244 4.128 4.350 0.036 0.000 0.192 74 E C 1.819 178.486 176.600 0.111 0.000 0.991 74 E CA 1.307 57.753 56.400 0.077 0.000 0.799 74 E CB -0.355 29.405 29.700 0.100 0.000 0.748 74 E HN 0.485 nan 8.360 nan 0.000 0.449 75 Y N 1.072 121.384 120.300 0.020 0.000 2.151 75 Y HA -0.348 4.216 4.550 0.023 0.000 0.284 75 Y C 2.264 178.137 175.900 -0.045 0.000 1.166 75 Y CA 1.411 59.544 58.100 0.055 0.000 1.163 75 Y CB -0.651 37.909 38.460 0.167 0.000 0.974 75 Y HN 0.060 nan 8.280 nan 0.000 0.511 76 C N -0.508 118.624 119.300 -0.281 0.000 2.388 76 C HA -0.219 4.263 4.460 0.036 0.000 0.277 76 C C 2.800 177.663 174.990 -0.212 0.000 1.210 76 C CA 1.543 60.342 59.018 -0.365 0.000 1.743 76 C CB -1.288 26.260 27.740 -0.319 0.000 2.047 76 C HN 0.557 nan 8.230 nan 0.000 0.458 77 V N 0.192 120.050 119.914 -0.095 0.000 2.490 77 V HA -0.212 3.929 4.120 0.036 0.000 0.250 77 V C 2.040 178.126 176.094 -0.015 0.000 1.061 77 V CA 2.128 64.401 62.300 -0.046 0.000 1.064 77 V CB -0.881 30.943 31.823 0.000 0.000 0.670 77 V HN 0.516 nan 8.190 nan 0.000 0.461 78 F N 0.508 120.361 119.950 -0.161 0.000 2.075 78 F HA -0.149 4.394 4.527 0.028 0.000 0.297 78 F C 2.072 177.732 175.800 -0.233 0.000 1.113 78 F CA 1.514 59.415 58.000 -0.165 0.000 1.218 78 F CB -0.446 38.474 39.000 -0.135 0.000 0.984 78 F HN 0.020 nan 8.300 nan 0.000 0.472 79 L N -0.184 120.778 121.223 -0.435 0.000 2.127 79 L HA -0.233 4.128 4.340 0.036 0.000 0.211 79 L C 2.682 179.298 176.870 -0.424 0.000 1.089 79 L CA 1.624 56.136 54.840 -0.545 0.000 0.757 79 L CB -0.813 40.931 42.059 -0.525 0.000 0.899 79 L HN 0.366 nan 8.230 nan 0.000 0.434 80 S N -1.660 113.859 115.700 -0.302 0.000 2.406 80 S HA -0.141 4.350 4.470 0.036 0.000 0.224 80 S C 2.112 176.584 174.600 -0.214 0.000 1.030 80 S CA 0.706 58.775 58.200 -0.218 0.000 0.958 80 S CB -0.688 62.423 63.200 -0.147 0.000 0.811 80 S HN 0.431 nan 8.310 nan 0.000 0.489 81 C N 1.604 120.777 119.300 -0.211 0.000 2.413 81 C HA 0.087 4.569 4.460 0.036 0.000 0.276 81 C C 2.568 177.391 174.990 -0.279 0.000 1.248 81 C CA 0.642 59.550 59.018 -0.184 0.000 1.742 81 C CB -1.490 26.186 27.740 -0.107 0.000 2.017 81 C HN 0.621 nan 8.230 nan 0.000 0.481 82 I N 1.101 121.387 120.570 -0.473 0.000 2.394 82 I HA -0.175 4.016 4.170 0.036 0.000 0.251 82 I C 2.686 178.495 176.117 -0.514 0.000 1.136 82 I CA 1.318 62.252 61.300 -0.610 0.000 1.425 82 I CB -0.425 37.021 38.000 -0.924 0.000 1.079 82 I HN 0.299 nan 8.210 nan 0.000 0.425 83 A N 0.804 123.397 122.820 -0.378 0.000 1.873 83 A HA -0.187 4.155 4.320 0.036 0.000 0.215 83 A C 2.355 179.842 177.584 -0.162 0.000 1.186 83 A CA 1.332 53.219 52.037 -0.250 0.000 0.616 83 A CB -0.474 18.416 19.000 -0.184 0.000 0.823 83 A HN 0.281 nan 8.150 nan 0.000 0.442 84 M N -1.174 118.339 119.600 -0.144 0.000 2.159 84 M HA -0.150 4.351 4.480 0.036 0.000 0.263 84 M C 2.486 178.747 176.300 -0.064 0.000 1.063 84 M CA 2.083 57.333 55.300 -0.085 0.000 1.110 84 M CB -0.496 32.059 32.600 -0.075 0.000 1.374 84 M HN 0.680 nan 8.290 nan 0.000 0.411 85 M N 0.246 119.784 119.600 -0.102 0.000 2.067 85 M HA -0.228 4.274 4.480 0.036 0.000 0.260 85 M C 2.235 178.528 176.300 -0.013 0.000 1.069 85 M CA 2.000 57.262 55.300 -0.063 0.000 1.117 85 M CB -0.248 32.285 32.600 -0.112 0.000 1.334 85 M HN 0.361 nan 8.290 nan 0.000 0.407 86 C N 0.786 120.036 119.300 -0.083 0.000 2.442 86 C HA -0.138 4.344 4.460 0.036 0.000 0.279 86 C C 2.408 177.474 174.990 0.127 0.000 1.237 86 C CA 1.347 60.368 59.018 0.006 0.000 1.722 86 C CB -1.960 25.733 27.740 -0.079 0.000 2.056 86 C HN 0.740 nan 8.230 nan 0.000 0.469 87 N N 1.418 120.158 118.700 0.066 0.000 2.100 87 N HA -0.224 4.538 4.740 0.036 0.000 0.199 87 N C 1.550 177.148 175.510 0.147 0.000 1.017 87 N CA 2.476 55.591 53.050 0.108 0.000 0.890 87 N CB -0.422 38.087 38.487 0.037 0.000 1.080 87 N HN 0.554 nan 8.380 nan 0.000 0.525 88 E N -0.922 119.335 120.200 0.094 0.000 2.233 88 E HA -0.232 4.140 4.350 0.036 0.000 0.199 88 E C 1.844 178.522 176.600 0.130 0.000 1.004 88 E CA 0.945 57.391 56.400 0.077 0.000 0.819 88 E CB -0.565 29.167 29.700 0.053 0.000 0.738 88 E HN 0.581 nan 8.360 nan 0.000 0.478 89 F N 0.077 120.068 119.950 0.068 0.000 2.164 89 F HA 0.190 4.738 4.527 0.035 0.000 0.287 89 F C 0.773 176.703 175.800 0.216 0.000 1.086 89 F CA 0.566 58.627 58.000 0.101 0.000 1.249 89 F CB 0.442 39.489 39.000 0.079 0.000 1.059 89 F HN -0.025 nan 8.300 nan 0.000 0.490 90 F N 0.000 120.202 119.950 0.421 0.000 2.286 90 F HA 0.000 4.548 4.527 0.034 0.000 0.279 90 F CA 0.000 58.161 58.000 0.269 0.000 1.383 90 F CB 0.000 39.066 39.000 0.110 0.000 1.145 90 F HN 0.000 nan 8.300 nan 0.000 0.574