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 1j0w_1_B DATA FIRST_RESID 7 DATA SEQUENCE REQSERFNVY LXPSPNLDVH GECALQITYE YICLWDVQNP RVKLISWPLS DATA SEQUENCE ALRRYGRDTT WFTFEAGRXC ETGEGLFIFQ TRDGEAIYQK VHSAALAIAE DATA SEQUENCE LER 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.271 176.300 -0.049 0.000 0.893 7 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 7 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 8 E N 0.464 120.638 120.200 -0.043 0.000 2.294 8 E HA 0.135 4.487 4.350 0.002 0.000 0.272 8 E C -1.729 174.845 176.600 -0.044 0.000 0.896 8 E CA -0.735 55.636 56.400 -0.048 0.000 0.802 8 E CB 2.066 31.729 29.700 -0.061 0.000 1.267 8 E HN 0.484 nan 8.360 nan 0.000 0.406 9 Q N 2.262 122.044 119.800 -0.030 0.000 3.159 9 Q HA 0.196 4.537 4.340 0.002 0.000 0.280 9 Q C -0.141 175.828 176.000 -0.051 0.000 1.403 9 Q CA 0.828 56.623 55.803 -0.012 0.000 0.957 9 Q CB -0.293 28.458 28.738 0.022 0.000 1.729 9 Q HN 0.570 nan 8.270 nan 0.000 0.551 10 S N 0.050 115.699 115.700 -0.084 0.000 1.913 10 S HA -0.016 4.455 4.470 0.002 0.000 0.231 10 S C 0.077 174.579 174.600 -0.164 0.000 0.854 10 S CA -0.124 57.998 58.200 -0.131 0.000 1.513 10 S CB -0.529 62.606 63.200 -0.109 0.000 1.020 10 S HN 0.521 nan 8.310 nan 0.000 0.455 11 E N 2.592 122.695 120.200 -0.162 0.000 2.257 11 E HA 0.388 4.739 4.350 0.002 0.000 0.278 11 E C -0.543 175.886 176.600 -0.285 0.000 1.049 11 E CA -0.235 56.006 56.400 -0.266 0.000 0.876 11 E CB 0.467 29.990 29.700 -0.295 0.000 1.035 11 E HN 0.333 nan 8.360 nan 0.000 0.419 12 R N 4.017 124.319 120.500 -0.329 0.000 2.599 12 R HA 0.371 4.712 4.340 0.002 0.000 0.295 12 R C -1.076 175.053 176.300 -0.285 0.000 0.963 12 R CA -0.798 55.196 56.100 -0.177 0.000 0.883 12 R CB 1.278 31.530 30.300 -0.080 0.000 1.171 12 R HN 0.431 nan 8.270 nan 0.000 0.450 13 F N 1.303 121.254 119.950 0.003 0.000 2.420 13 F HA 0.295 4.823 4.527 0.002 0.000 0.342 13 F C 0.645 176.470 175.800 0.042 0.000 1.113 13 F CA -0.990 57.011 58.000 0.002 0.000 1.059 13 F CB 0.951 39.928 39.000 -0.038 0.000 1.128 13 F HN 0.239 nan 8.300 nan 0.000 0.475 14 N N 2.316 121.139 118.700 0.206 0.000 2.468 14 N HA 0.254 4.996 4.740 0.002 0.000 0.265 14 N C -0.585 175.062 175.510 0.229 0.000 1.199 14 N CA 0.130 53.289 53.050 0.182 0.000 0.928 14 N CB 1.572 40.139 38.487 0.133 0.000 1.059 14 N HN 0.423 nan 8.380 nan 0.000 0.467 15 V N 2.752 122.818 119.914 0.254 0.000 3.130 15 V HA 0.439 4.561 4.120 0.002 0.000 0.310 15 V C -1.763 174.566 176.094 0.392 0.000 1.158 15 V CA -0.825 61.670 62.300 0.326 0.000 1.029 15 V CB 2.521 34.522 31.823 0.297 0.000 1.057 15 V HN 0.625 nan 8.190 nan 0.000 0.436 16 Y N 3.974 124.477 120.300 0.338 0.000 2.332 16 Y HA 0.644 5.195 4.550 0.002 0.000 0.326 16 Y C -0.438 175.650 175.900 0.313 0.000 0.978 16 Y CA -0.579 57.686 58.100 0.274 0.000 1.205 16 Y CB 1.632 40.201 38.460 0.182 0.000 1.131 16 Y HN 0.715 nan 8.280 nan 0.000 0.462 20 S N -0.449 115.215 115.700 -0.062 0.000 2.537 20 S HA 0.643 5.114 4.470 0.002 0.000 0.270 20 S C -2.293 172.277 174.600 -0.050 0.000 1.142 20 S CA -0.869 57.264 58.200 -0.112 0.000 0.870 20 S CB 2.129 65.217 63.200 -0.186 0.000 1.112 20 S HN 0.326 nan 8.310 nan 0.000 0.466 21 P HA -0.051 nan 4.420 nan 0.000 0.219 21 P C 0.508 177.817 177.300 0.015 0.000 1.150 21 P CA 1.265 64.350 63.100 -0.027 0.000 0.814 21 P CB -0.330 31.346 31.700 -0.041 0.000 0.787 22 N N -0.323 118.404 118.700 0.044 0.000 2.461 22 N HA 0.088 4.829 4.740 0.002 0.000 0.188 22 N C 0.179 175.763 175.510 0.124 0.000 1.134 22 N CA 0.098 53.202 53.050 0.091 0.000 0.878 22 N CB -0.543 38.027 38.487 0.139 0.000 0.972 22 N HN 0.188 nan 8.380 nan 0.000 0.456 23 L N 0.086 121.390 121.223 0.135 0.000 2.476 23 L HA 0.344 4.685 4.340 0.002 0.000 0.269 23 L C -1.331 175.612 176.870 0.122 0.000 0.965 23 L CA -0.561 54.373 54.840 0.156 0.000 0.845 23 L CB 2.085 44.328 42.059 0.307 0.000 1.259 23 L HN -0.154 nan 8.230 nan 0.000 0.403 24 D N 3.831 124.285 120.400 0.090 0.000 2.994 24 D HA 0.245 4.886 4.640 0.002 0.000 0.240 24 D C -0.910 175.467 176.300 0.128 0.000 1.195 24 D CA 0.376 54.433 54.000 0.095 0.000 0.957 24 D CB 0.046 40.885 40.800 0.064 0.000 1.105 24 D HN 0.303 nan 8.370 nan 0.000 0.477 25 V N 1.645 121.657 119.914 0.163 0.000 2.760 25 V HA 0.685 4.806 4.120 0.002 0.000 0.309 25 V C -1.646 174.569 176.094 0.202 0.000 1.077 25 V CA -0.578 61.809 62.300 0.144 0.000 0.910 25 V CB 2.141 34.026 31.823 0.103 0.000 1.008 25 V HN 0.488 nan 8.190 nan 0.000 0.424 26 H N 3.186 122.247 119.070 -0.014 0.000 3.042 26 H HA 0.787 5.344 4.556 0.002 0.000 0.346 26 H C 0.016 175.200 175.328 -0.239 0.000 1.294 26 H CA -0.167 55.830 56.048 -0.085 0.000 1.141 26 H CB 1.510 31.248 29.762 -0.041 0.000 1.872 26 H HN 2.029 nan 8.280 nan 0.000 0.541 27 G N 1.266 109.708 108.800 -0.596 0.000 2.632 27 G HA2 -0.237 3.724 3.960 0.002 0.000 0.224 27 G HA3 -0.237 3.724 3.960 0.002 0.000 0.224 27 G C -0.591 173.867 174.900 -0.737 0.000 1.341 27 G CA 0.025 44.328 45.100 -1.328 0.000 0.880 27 G HN 0.857 nan 8.290 nan 0.000 0.566 28 E N 0.040 119.991 120.200 -0.415 0.000 2.558 28 E HA 0.421 4.772 4.350 0.002 0.000 0.255 28 E C 0.834 177.436 176.600 0.004 0.000 0.968 28 E CA 1.040 57.414 56.400 -0.043 0.000 0.939 28 E CB -0.221 29.522 29.700 0.072 0.000 0.921 28 E HN 1.405 nan 8.360 nan 0.000 0.477 29 C N 1.099 120.461 119.300 0.104 0.000 3.295 29 C HA 0.882 5.343 4.460 0.002 0.000 0.341 29 C C -0.601 174.509 174.990 0.200 0.000 1.418 29 C CA -0.991 58.114 59.018 0.146 0.000 1.240 29 C CB 0.678 28.513 27.740 0.159 0.000 1.562 29 C HN 0.742 nan 8.230 nan 0.000 0.457 30 A N 1.299 124.261 122.820 0.236 0.000 2.271 30 A HA 0.667 4.988 4.320 0.002 0.000 0.317 30 A C -0.575 177.201 177.584 0.319 0.000 1.245 30 A CA -0.333 51.854 52.037 0.251 0.000 0.857 30 A CB 0.625 19.750 19.000 0.209 0.000 1.175 30 A HN 1.303 nan 8.150 nan 0.000 0.512 31 L N 2.110 123.500 121.223 0.278 0.000 2.375 31 L HA 0.581 4.922 4.340 0.002 0.000 0.271 31 L C -0.131 176.929 176.870 0.317 0.000 1.107 31 L CA 0.280 55.267 54.840 0.245 0.000 0.806 31 L CB 1.247 43.355 42.059 0.081 0.000 1.146 31 L HN 0.917 nan 8.230 nan 0.000 0.447 32 Q N 3.716 123.686 119.800 0.285 0.000 2.309 32 Q HA 0.506 4.847 4.340 0.002 0.000 0.273 32 Q C -1.942 174.167 176.000 0.183 0.000 1.040 32 Q CA -0.657 55.307 55.803 0.268 0.000 0.834 32 Q CB 2.205 31.169 28.738 0.377 0.000 1.345 32 Q HN 0.637 nan 8.270 nan 0.000 0.414 33 I N 3.051 123.695 120.570 0.122 0.000 2.362 33 I HA 0.402 4.574 4.170 0.002 0.000 0.289 33 I C 0.421 176.575 176.117 0.061 0.000 0.994 33 I CA -0.180 61.149 61.300 0.049 0.000 1.158 33 I CB 1.833 39.807 38.000 -0.043 0.000 1.315 33 I HN 0.724 nan 8.210 nan 0.000 0.451 34 T N 0.912 115.526 114.554 0.100 0.000 2.844 34 T HA 0.363 4.714 4.350 0.002 0.000 0.274 34 T C 1.107 175.859 174.700 0.087 0.000 0.991 34 T CA -0.245 61.924 62.100 0.115 0.000 0.983 34 T CB 0.472 69.462 68.868 0.204 0.000 1.310 34 T HN 0.440 nan 8.240 nan 0.000 0.596 35 Y N 0.754 121.094 120.300 0.066 0.000 2.114 35 Y HA -0.100 4.452 4.550 0.002 0.000 0.282 35 Y C 2.625 178.524 175.900 -0.001 0.000 1.165 35 Y CA 2.002 60.118 58.100 0.027 0.000 1.148 35 Y CB 0.117 38.596 38.460 0.032 0.000 0.972 35 Y HN 0.693 nan 8.280 nan 0.000 0.504 36 E N -2.623 117.710 120.200 0.223 0.000 2.526 36 E HA 0.102 4.454 4.350 0.002 0.000 0.208 36 E C -1.030 175.415 176.600 -0.257 0.000 0.997 36 E CA 0.012 56.373 56.400 -0.065 0.000 0.961 36 E CB 0.607 30.164 29.700 -0.238 0.000 1.030 36 E HN 0.298 nan 8.360 nan 0.000 0.483 37 Y N -0.367 119.958 120.300 0.041 0.000 2.588 37 Y HA 0.434 4.986 4.550 0.003 0.000 0.343 37 Y C -0.336 175.579 175.900 0.024 0.000 1.065 37 Y CA -0.954 57.165 58.100 0.032 0.000 1.038 37 Y CB 1.545 40.029 38.460 0.040 0.000 1.297 37 Y HN -0.194 nan 8.280 nan 0.000 0.467 38 I N 2.326 123.038 120.570 0.237 0.000 2.354 38 I HA 0.454 4.625 4.170 0.002 0.000 0.292 38 I C -0.937 175.347 176.117 0.279 0.000 0.989 38 I CA -0.391 61.007 61.300 0.164 0.000 1.188 38 I CB 0.844 38.866 38.000 0.036 0.000 1.342 38 I HN 0.520 nan 8.210 nan 0.000 0.457 39 C N 6.489 125.913 119.300 0.206 0.000 2.707 39 C HA 0.636 5.097 4.460 0.002 0.000 0.313 39 C C -0.180 174.863 174.990 0.088 0.000 1.209 39 C CA -0.804 58.257 59.018 0.072 0.000 1.635 39 C CB 1.871 29.577 27.740 -0.056 0.000 2.206 39 C HN 0.557 nan 8.230 nan 0.000 0.485 40 L N 1.533 122.706 121.223 -0.084 0.000 2.356 40 L HA 0.502 4.844 4.340 0.002 0.000 0.277 40 L C -1.092 175.636 176.870 -0.237 0.000 0.996 40 L CA -0.080 54.776 54.840 0.027 0.000 0.822 40 L CB 1.031 43.203 42.059 0.190 0.000 1.256 40 L HN 0.700 nan 8.230 nan 0.000 0.413 41 W N 0.946 122.293 121.300 0.078 0.000 2.762 41 W HA 0.391 5.053 4.660 0.002 0.000 0.355 41 W C -0.020 176.523 176.519 0.040 0.000 1.124 41 W CA -0.405 56.964 57.345 0.041 0.000 1.141 41 W CB 0.888 30.362 29.460 0.024 0.000 1.432 41 W HN 0.365 nan 8.180 nan 0.000 0.586 42 D N -0.436 120.141 120.400 0.295 0.000 2.304 42 D HA 0.225 4.866 4.640 0.002 0.000 0.247 42 D C 0.532 176.931 176.300 0.164 0.000 1.089 42 D CA -0.085 54.015 54.000 0.167 0.000 0.910 42 D CB 1.619 42.494 40.800 0.126 0.000 1.199 42 D HN 0.133 nan 8.370 nan 0.000 0.426 43 V N 2.436 122.413 119.914 0.106 0.000 2.992 43 V HA -0.072 4.049 4.120 0.002 0.000 0.250 43 V C 1.878 178.003 176.094 0.052 0.000 1.090 43 V CA 0.741 63.089 62.300 0.080 0.000 1.101 43 V CB -0.083 31.782 31.823 0.069 0.000 0.743 43 V HN 0.564 nan 8.190 nan 0.000 0.468 44 Q N 0.257 120.086 119.800 0.049 0.000 1.984 44 Q HA 0.046 4.387 4.340 0.002 0.000 0.196 44 Q C 1.271 177.292 176.000 0.035 0.000 0.975 44 Q CA 0.945 56.768 55.803 0.034 0.000 0.827 44 Q CB -0.343 28.412 28.738 0.029 0.000 0.894 44 Q HN 0.448 nan 8.270 nan 0.000 0.438 45 N N 1.244 119.974 118.700 0.051 0.000 2.609 45 N HA 0.157 4.898 4.740 0.002 0.000 0.234 45 N C -2.237 173.326 175.510 0.088 0.000 1.001 45 N CA -1.751 51.331 53.050 0.052 0.000 0.926 45 N CB 1.424 39.941 38.487 0.050 0.000 1.130 45 N HN -0.154 nan 8.380 nan 0.000 0.510 46 P HA -0.013 nan 4.420 nan 0.000 0.229 46 P C 0.770 178.099 177.300 0.048 0.000 1.150 46 P CA 0.850 63.968 63.100 0.029 0.000 0.765 46 P CB 0.296 31.940 31.700 -0.093 0.000 0.783 47 R N -1.218 119.337 120.500 0.092 0.000 2.275 47 R HA 0.092 4.433 4.340 0.002 0.000 0.199 47 R C 0.123 176.597 176.300 0.292 0.000 0.989 47 R CA 0.339 56.516 56.100 0.130 0.000 1.016 47 R CB 0.038 30.378 30.300 0.066 0.000 0.918 47 R HN 0.095 nan 8.270 nan 0.000 0.473 48 V N 2.308 122.403 119.914 0.303 0.000 2.364 48 V HA 0.156 4.277 4.120 0.002 0.000 0.272 48 V C 0.051 176.267 176.094 0.203 0.000 1.036 48 V CA -0.742 61.686 62.300 0.214 0.000 0.880 48 V CB 1.382 33.269 31.823 0.107 0.000 0.991 48 V HN 0.030 nan 8.190 nan 0.000 0.460 49 K N 3.930 124.256 120.400 -0.124 0.000 2.201 49 K HA 0.483 4.804 4.320 0.002 0.000 0.278 49 K C 0.415 176.776 176.600 -0.398 0.000 1.027 49 K CA -0.553 55.299 56.287 -0.726 0.000 0.909 49 K CB 1.120 33.019 32.500 -1.001 0.000 1.062 49 K HN 0.621 nan 8.250 nan 0.000 0.465 50 L N 4.034 125.035 121.223 -0.370 0.000 2.253 50 L HA 0.240 4.581 4.340 0.002 0.000 0.205 50 L C 0.618 177.341 176.870 -0.245 0.000 1.078 50 L CA 0.101 54.818 54.840 -0.205 0.000 0.805 50 L CB 0.090 42.095 42.059 -0.090 0.000 0.963 50 L HN 0.675 nan 8.230 nan 0.000 0.459 51 I N -1.974 118.386 120.570 -0.350 0.000 2.857 51 I HA 0.356 4.527 4.170 0.002 0.000 0.304 51 I C -1.634 174.164 176.117 -0.531 0.000 1.643 51 I CA -0.275 60.756 61.300 -0.449 0.000 0.942 51 I CB 2.008 39.707 38.000 -0.503 0.000 1.368 51 I HN -0.008 nan 8.210 nan 0.000 0.583 52 S N 2.643 117.948 115.700 -0.658 0.000 2.550 52 S HA 0.786 5.257 4.470 0.002 0.000 0.270 52 S C -2.180 172.159 174.600 -0.435 0.000 1.145 52 S CA -0.729 57.219 58.200 -0.420 0.000 0.852 52 S CB 1.562 64.559 63.200 -0.339 0.000 1.119 52 S HN 0.734 nan 8.310 nan 0.000 0.465 53 W N 1.348 122.697 121.300 0.081 0.000 2.883 53 W HA 0.433 5.094 4.660 0.001 0.000 0.335 53 W C -2.999 173.598 176.519 0.130 0.000 1.083 53 W CA -2.122 55.267 57.345 0.073 0.000 1.233 53 W CB 2.367 31.777 29.460 -0.084 0.000 1.412 53 W HN 0.499 nan 8.180 nan 0.000 0.490 54 P HA 0.130 nan 4.420 nan 0.000 0.287 54 P C 0.977 178.204 177.300 -0.122 0.000 1.281 54 P CA -0.009 62.962 63.100 -0.215 0.000 0.781 54 P CB 1.330 32.842 31.700 -0.313 0.000 0.903 55 L N 2.706 123.824 121.223 -0.176 0.000 2.103 55 L HA -0.288 4.054 4.340 0.002 0.000 0.215 55 L C 2.539 179.360 176.870 -0.082 0.000 1.080 55 L CA 2.523 57.278 54.840 -0.141 0.000 0.764 55 L CB -1.024 40.946 42.059 -0.148 0.000 0.890 55 L HN 0.449 nan 8.230 nan 0.000 0.435 56 S N -0.333 115.310 115.700 -0.094 0.000 2.500 56 S HA -0.089 4.382 4.470 0.002 0.000 0.239 56 S C 1.745 176.350 174.600 0.008 0.000 0.989 56 S CA 0.785 58.962 58.200 -0.038 0.000 0.951 56 S CB -0.192 62.975 63.200 -0.055 0.000 0.759 56 S HN 0.376 nan 8.310 nan 0.000 0.523 57 A N 0.641 123.475 122.820 0.024 0.000 2.275 57 A HA 0.497 4.818 4.320 0.002 0.000 0.212 57 A C 0.712 178.360 177.584 0.107 0.000 1.201 57 A CA -0.389 51.697 52.037 0.081 0.000 0.843 57 A CB -0.240 18.837 19.000 0.127 0.000 0.873 57 A HN 0.559 nan 8.150 nan 0.000 0.492 58 L N 0.651 121.922 121.223 0.080 0.000 2.385 58 L HA 0.205 4.546 4.340 0.002 0.000 0.281 58 L C 1.408 178.380 176.870 0.170 0.000 1.106 58 L CA -0.379 54.541 54.840 0.133 0.000 0.856 58 L CB 0.519 42.645 42.059 0.111 0.000 1.186 58 L HN 0.351 nan 8.230 nan 0.000 0.453 59 R N 2.213 122.806 120.500 0.155 0.000 2.115 59 R HA 0.105 4.446 4.340 0.002 0.000 0.226 59 R C 0.309 176.643 176.300 0.056 0.000 1.100 59 R CA 1.018 57.178 56.100 0.100 0.000 0.980 59 R CB 0.220 30.573 30.300 0.090 0.000 0.875 59 R HN 0.591 nan 8.270 nan 0.000 0.445 60 R N -1.814 118.738 120.500 0.087 0.000 2.728 60 R HA 0.251 4.592 4.340 0.002 0.000 0.274 60 R C -1.925 174.415 176.300 0.068 0.000 1.032 60 R CA -0.811 55.240 56.100 -0.082 0.000 0.866 60 R CB 1.866 32.130 30.300 -0.059 0.000 1.263 60 R HN -0.015 nan 8.270 nan 0.000 0.475 61 Y N -2.029 118.349 120.300 0.132 0.000 2.641 61 Y HA 0.837 5.388 4.550 0.002 0.000 0.333 61 Y C -0.404 175.639 175.900 0.238 0.000 1.174 61 Y CA -0.884 57.310 58.100 0.156 0.000 1.057 61 Y CB 1.624 40.211 38.460 0.211 0.000 1.322 61 Y HN 0.805 nan 8.280 nan 0.000 0.457 62 G N 0.890 109.916 108.800 0.378 0.000 2.488 62 G HA2 0.765 4.726 3.960 0.002 0.000 0.301 62 G HA3 0.765 4.726 3.960 0.002 0.000 0.301 62 G C -1.913 173.148 174.900 0.270 0.000 1.339 62 G CA -0.863 44.415 45.100 0.297 0.000 0.803 62 G HN 1.103 nan 8.290 nan 0.000 0.482 63 R N -1.029 119.554 120.500 0.138 0.000 2.855 63 R HA 0.813 5.154 4.340 0.002 0.000 0.274 63 R C -1.362 175.003 176.300 0.108 0.000 0.997 63 R CA -0.254 55.976 56.100 0.217 0.000 0.856 63 R CB 0.349 30.859 30.300 0.351 0.000 1.378 63 R HN 0.946 nan 8.270 nan 0.000 0.462 64 D N -2.806 117.685 120.400 0.151 0.000 3.145 64 D HA 0.220 4.861 4.640 0.002 0.000 0.345 64 D C -0.214 176.131 176.300 0.075 0.000 1.391 64 D CA -0.260 53.795 54.000 0.092 0.000 0.930 64 D CB -0.109 40.767 40.800 0.126 0.000 1.451 64 D HN 0.368 nan 8.370 nan 0.000 0.555 65 T N -1.198 113.378 114.554 0.038 0.000 3.072 65 T HA 0.078 4.429 4.350 0.002 0.000 0.266 65 T C 1.317 175.982 174.700 -0.058 0.000 1.127 65 T CA 2.232 64.331 62.100 -0.002 0.000 1.107 65 T CB -0.310 68.554 68.868 -0.007 0.000 0.910 65 T HN 0.614 nan 8.240 nan 0.000 0.513 66 T N -3.135 111.347 114.554 -0.120 0.000 2.969 66 T HA 0.251 4.602 4.350 0.002 0.000 0.258 66 T C -0.135 174.256 174.700 -0.515 0.000 0.962 66 T CA -0.664 61.214 62.100 -0.370 0.000 0.903 66 T CB 0.220 68.754 68.868 -0.555 0.000 1.177 66 T HN 0.294 nan 8.240 nan 0.000 0.511 67 W N 0.712 122.077 121.300 0.109 0.000 2.799 67 W HA 0.760 5.421 4.660 0.002 0.000 0.349 67 W C -1.089 175.577 176.519 0.245 0.000 1.100 67 W CA -1.668 55.772 57.345 0.158 0.000 1.174 67 W CB 1.320 30.833 29.460 0.088 0.000 1.427 67 W HN 0.117 nan 8.180 nan 0.000 0.547 68 F N 2.360 122.596 119.950 0.477 0.000 2.569 68 F HA 0.742 5.270 4.527 0.002 0.000 0.312 68 F C -0.478 175.629 175.800 0.511 0.000 1.109 68 F CA -0.469 57.762 58.000 0.384 0.000 0.919 68 F CB 1.594 40.741 39.000 0.245 0.000 1.211 68 F HN 0.315 nan 8.300 nan 0.000 0.446 69 T N 2.930 117.113 114.554 -0.618 0.000 2.894 69 T HA 0.771 5.123 4.350 0.002 0.000 0.309 69 T C -1.320 173.105 174.700 -0.458 0.000 1.208 69 T CA -0.647 61.196 62.100 -0.428 0.000 1.016 69 T CB 1.853 70.594 68.868 -0.212 0.000 1.192 69 T HN 0.884 nan 8.240 nan 0.000 0.491 70 F N -1.075 118.721 119.950 -0.256 0.000 2.662 70 F HA 0.850 5.378 4.527 0.002 0.000 0.312 70 F C -0.960 174.847 175.800 0.012 0.000 1.113 70 F CA -1.249 56.697 58.000 -0.089 0.000 0.951 70 F CB 1.696 40.659 39.000 -0.062 0.000 1.344 70 F HN 0.850 nan 8.300 nan 0.000 0.462 71 E N 1.808 122.235 120.200 0.378 0.000 2.165 71 E HA 0.695 5.046 4.350 0.002 0.000 0.266 71 E C -1.144 175.682 176.600 0.377 0.000 0.889 71 E CA -0.998 55.565 56.400 0.272 0.000 0.756 71 E CB 1.746 31.519 29.700 0.121 0.000 1.131 71 E HN 1.052 nan 8.360 nan 0.000 0.411 72 A N 3.121 126.207 122.820 0.444 0.000 2.286 72 A HA 0.706 5.027 4.320 0.002 0.000 0.286 72 A C 0.413 178.166 177.584 0.281 0.000 1.097 72 A CA 0.127 52.405 52.037 0.401 0.000 0.821 72 A CB 1.161 20.505 19.000 0.574 0.000 1.076 72 A HN 0.711 nan 8.150 nan 0.000 0.490 73 G N -0.240 108.699 108.800 0.231 0.000 2.568 73 G HA2 0.536 4.497 3.960 0.002 0.000 0.293 73 G HA3 0.536 4.497 3.960 0.002 0.000 0.293 73 G C 0.081 175.079 174.900 0.164 0.000 1.347 73 G CA -0.874 44.324 45.100 0.163 0.000 1.039 73 G HN 0.854 nan 8.290 nan 0.000 0.523 77 E N 0.817 120.987 120.200 -0.048 0.000 2.086 77 E HA -0.242 4.109 4.350 0.002 0.000 0.200 77 E C 2.064 178.648 176.600 -0.027 0.000 1.012 77 E CA 2.614 58.968 56.400 -0.077 0.000 0.812 77 E CB -0.016 29.577 29.700 -0.179 0.000 0.743 77 E HN 0.956 nan 8.360 nan 0.000 0.453 78 T N -2.305 112.241 114.554 -0.013 0.000 3.023 78 T HA 0.225 4.576 4.350 0.002 0.000 0.266 78 T C 1.109 175.938 174.700 0.216 0.000 1.093 78 T CA 0.411 62.598 62.100 0.146 0.000 1.129 78 T CB 0.024 69.105 68.868 0.356 0.000 0.899 78 T HN 0.377 nan 8.240 nan 0.000 0.491 79 G N 1.004 109.929 108.800 0.207 0.000 2.725 79 G HA2 -0.177 3.785 3.960 0.002 0.000 0.220 79 G HA3 -0.177 3.785 3.960 0.002 0.000 0.220 79 G C -0.624 174.449 174.900 0.289 0.000 1.357 79 G CA -0.430 44.789 45.100 0.198 0.000 0.866 79 G HN 0.639 nan 8.290 nan 0.000 0.548 80 E N 0.059 120.388 120.200 0.214 0.000 2.438 80 E HA 0.423 4.774 4.350 0.002 0.000 0.261 80 E C 0.729 177.455 176.600 0.210 0.000 1.103 80 E CA 1.325 57.849 56.400 0.206 0.000 0.959 80 E CB 0.445 30.215 29.700 0.117 0.000 0.958 80 E HN 1.959 nan 8.360 nan 0.000 0.447 81 G N 0.658 109.557 108.800 0.166 0.000 2.321 81 G HA2 0.061 4.023 3.960 0.002 0.000 0.339 81 G HA3 0.061 4.023 3.960 0.002 0.000 0.339 81 G C -1.354 173.474 174.900 -0.120 0.000 1.518 81 G CA -1.100 43.988 45.100 -0.021 0.000 0.994 81 G HN 0.345 nan 8.290 nan 0.000 0.668 82 L N -0.171 120.830 121.223 -0.369 0.000 2.379 82 L HA 0.786 5.128 4.340 0.002 0.000 0.269 82 L C -0.419 175.932 176.870 -0.865 0.000 1.084 82 L CA -0.666 53.937 54.840 -0.395 0.000 0.802 82 L CB 1.062 42.937 42.059 -0.308 0.000 1.175 82 L HN 0.446 nan 8.230 nan 0.000 0.448 83 F N 2.645 122.230 119.950 -0.608 0.000 2.539 83 F HA 0.479 5.007 4.527 0.002 0.000 0.318 83 F C -0.418 174.891 175.800 -0.818 0.000 1.135 83 F CA -0.686 56.830 58.000 -0.807 0.000 0.915 83 F CB 1.696 39.963 39.000 -1.221 0.000 1.176 83 F HN 0.034 nan 8.300 nan 0.000 0.440 84 I N 4.336 124.520 120.570 -0.643 0.000 2.389 84 I HA 0.406 4.577 4.170 0.002 0.000 0.288 84 I C -0.895 174.973 176.117 -0.415 0.000 0.999 84 I CA -1.410 59.638 61.300 -0.420 0.000 1.129 84 I CB 0.833 38.615 38.000 -0.362 0.000 1.288 84 I HN 0.314 nan 8.210 nan 0.000 0.444 85 F N 3.801 123.932 119.950 0.301 0.000 2.507 85 F HA 0.418 4.946 4.527 0.002 0.000 0.325 85 F C 0.540 176.666 175.800 0.542 0.000 1.116 85 F CA -0.742 57.514 58.000 0.427 0.000 0.930 85 F CB 1.465 40.712 39.000 0.410 0.000 1.146 85 F HN 0.382 nan 8.300 nan 0.000 0.447 86 Q N 2.783 122.934 119.800 0.586 0.000 2.279 86 Q HA 0.566 4.907 4.340 0.002 0.000 0.256 86 Q C -1.298 174.790 176.000 0.147 0.000 0.937 86 Q CA -0.013 55.852 55.803 0.104 0.000 0.933 86 Q CB 1.180 29.792 28.738 -0.210 0.000 1.189 86 Q HN 0.877 nan 8.270 nan 0.000 0.417 87 T N 3.520 118.105 114.554 0.051 0.000 2.932 87 T HA 0.293 4.645 4.350 0.002 0.000 0.318 87 T C 0.498 175.199 174.700 0.002 0.000 1.265 87 T CA -0.931 61.217 62.100 0.081 0.000 1.036 87 T CB 1.303 70.252 68.868 0.135 0.000 1.209 87 T HN 0.687 nan 8.240 nan 0.000 0.484 88 R N 0.679 121.186 120.500 0.012 0.000 2.240 88 R HA 0.058 4.399 4.340 0.002 0.000 0.203 88 R C -0.550 175.766 176.300 0.027 0.000 1.011 88 R CA 0.803 56.902 56.100 -0.002 0.000 1.007 88 R CB -0.166 30.137 30.300 0.005 0.000 0.911 88 R HN 0.475 nan 8.270 nan 0.000 0.468 89 D N 1.406 121.835 120.400 0.048 0.000 2.561 89 D HA 0.129 4.770 4.640 0.002 0.000 0.232 89 D C 1.026 177.282 176.300 -0.074 0.000 1.198 89 D CA 0.145 54.163 54.000 0.030 0.000 0.826 89 D CB 0.664 41.545 40.800 0.136 0.000 0.992 89 D HN 0.441 nan 8.370 nan 0.000 0.490 90 G N 0.704 109.504 108.800 0.001 0.000 2.598 90 G HA2 -0.224 3.737 3.960 0.002 0.000 0.215 90 G HA3 -0.224 3.737 3.960 0.002 0.000 0.215 90 G C 1.546 176.475 174.900 0.049 0.000 1.131 90 G CA 0.290 45.420 45.100 0.049 0.000 0.785 90 G HN 0.147 nan 8.290 nan 0.000 0.539 91 E N 0.969 121.182 120.200 0.022 0.000 2.060 91 E HA 0.189 4.540 4.350 0.002 0.000 0.189 91 E C 2.686 179.298 176.600 0.021 0.000 0.974 91 E CA 1.125 57.557 56.400 0.054 0.000 0.808 91 E CB -0.447 29.277 29.700 0.039 0.000 0.768 91 E HN 0.181 nan 8.360 nan 0.000 0.453 92 A N 0.630 123.418 122.820 -0.054 0.000 1.902 92 A HA -0.130 4.191 4.320 0.002 0.000 0.217 92 A C 2.310 179.698 177.584 -0.326 0.000 1.181 92 A CA 1.571 53.554 52.037 -0.089 0.000 0.623 92 A CB -0.750 18.270 19.000 0.034 0.000 0.818 92 A HN 0.336 nan 8.150 nan 0.000 0.443 93 I N -2.139 118.048 120.570 -0.638 0.000 2.315 93 I HA -0.240 3.931 4.170 0.002 0.000 0.248 93 I C 2.446 178.216 176.117 -0.580 0.000 1.117 93 I CA 1.626 62.383 61.300 -0.905 0.000 1.404 93 I CB -0.429 36.810 38.000 -1.270 0.000 1.071 93 I HN 0.533 nan 8.210 nan 0.000 0.419 94 Y N 1.749 121.841 120.300 -0.347 0.000 2.145 94 Y HA -0.304 4.247 4.550 0.002 0.000 0.286 94 Y C 2.744 178.634 175.900 -0.017 0.000 1.145 94 Y CA 1.625 59.697 58.100 -0.046 0.000 1.148 94 Y CB -0.106 38.437 38.460 0.139 0.000 0.981 94 Y HN 0.102 nan 8.280 nan 0.000 0.507 95 Q N 0.930 120.790 119.800 0.100 0.000 2.030 95 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 95 Q C 2.186 178.136 176.000 -0.082 0.000 0.986 95 Q CA 2.108 57.950 55.803 0.065 0.000 0.843 95 Q CB -0.489 28.313 28.738 0.106 0.000 0.904 95 Q HN 0.534 nan 8.270 nan 0.000 0.420 96 K N -0.115 120.206 120.400 -0.131 0.000 2.032 96 K HA -0.111 4.211 4.320 0.002 0.000 0.209 96 K C 2.245 178.706 176.600 -0.232 0.000 1.048 96 K CA 1.425 57.621 56.287 -0.152 0.000 0.927 96 K CB -0.282 32.146 32.500 -0.119 0.000 0.712 96 K HN -0.018 nan 8.250 nan 0.000 0.441 97 V N 1.125 120.835 119.914 -0.341 0.000 2.287 97 V HA -0.302 3.819 4.120 0.002 0.000 0.248 97 V C 2.310 178.129 176.094 -0.458 0.000 1.053 97 V CA 1.869 63.912 62.300 -0.429 0.000 1.027 97 V CB -0.632 30.863 31.823 -0.547 0.000 0.646 97 V HN 0.453 nan 8.190 nan 0.000 0.447 98 H N 0.136 118.849 119.070 -0.594 0.000 2.319 98 H HA -0.201 4.356 4.556 0.002 0.000 0.297 98 H C 2.577 177.788 175.328 -0.195 0.000 1.097 98 H CA 2.011 57.810 56.048 -0.416 0.000 1.285 98 H CB 0.171 29.689 29.762 -0.406 0.000 1.368 98 H HN 0.569 nan 8.280 nan 0.000 0.495 99 S N 0.208 115.748 115.700 -0.267 0.000 2.371 99 S HA -0.053 4.418 4.470 0.002 0.000 0.224 99 S C 2.445 176.913 174.600 -0.221 0.000 1.029 99 S CA 0.874 58.919 58.200 -0.259 0.000 0.978 99 S CB -0.420 62.692 63.200 -0.147 0.000 0.833 99 S HN 0.515 nan 8.310 nan 0.000 0.466 100 A N 2.092 124.785 122.820 -0.213 0.000 1.908 100 A HA 0.217 4.538 4.320 0.002 0.000 0.218 100 A C 2.560 180.048 177.584 -0.159 0.000 1.181 100 A CA 1.994 53.916 52.037 -0.191 0.000 0.627 100 A CB -1.570 17.311 19.000 -0.199 0.000 0.818 100 A HN 1.027 nan 8.150 nan 0.000 0.445 101 A N -0.761 121.941 122.820 -0.196 0.000 2.015 101 A HA 0.096 4.417 4.320 0.002 0.000 0.219 101 A C 2.113 179.648 177.584 -0.082 0.000 1.163 101 A CA 1.310 53.267 52.037 -0.132 0.000 0.646 101 A CB -0.436 18.484 19.000 -0.134 0.000 0.806 101 A HN 0.483 nan 8.150 nan 0.000 0.448 102 L N -1.245 119.894 121.223 -0.141 0.000 2.102 102 L HA -0.048 4.294 4.340 0.002 0.000 0.202 102 L C 3.091 179.918 176.870 -0.071 0.000 1.076 102 L CA 0.804 55.572 54.840 -0.119 0.000 0.761 102 L CB -0.631 41.295 42.059 -0.221 0.000 0.921 102 L HN 0.385 nan 8.230 nan 0.000 0.444 103 A N 0.577 123.353 122.820 -0.073 0.000 1.892 103 A HA -0.239 4.083 4.320 0.002 0.000 0.218 103 A C 2.181 179.773 177.584 0.014 0.000 1.188 103 A CA 1.686 53.713 52.037 -0.017 0.000 0.631 103 A CB -0.666 18.333 19.000 -0.002 0.000 0.822 103 A HN 0.279 nan 8.150 nan 0.000 0.447 104 I N -0.234 120.340 120.570 0.007 0.000 2.361 104 I HA -0.243 3.928 4.170 0.002 0.000 0.251 104 I C 2.820 178.933 176.117 -0.005 0.000 1.133 104 I CA 1.422 62.727 61.300 0.009 0.000 1.413 104 I CB -1.392 36.599 38.000 -0.015 0.000 1.073 104 I HN 0.395 nan 8.210 nan 0.000 0.424 105 A N -0.263 122.551 122.820 -0.009 0.000 1.929 105 A HA -0.138 4.184 4.320 0.002 0.000 0.216 105 A C 2.231 179.815 177.584 -0.001 0.000 1.176 105 A CA 1.031 53.067 52.037 -0.003 0.000 0.628 105 A CB -0.308 18.694 19.000 0.004 0.000 0.816 105 A HN 0.264 nan 8.150 nan 0.000 0.444 106 E N 0.280 120.479 120.200 -0.002 0.000 2.047 106 E HA -0.093 4.258 4.350 0.002 0.000 0.191 106 E C 1.951 178.552 176.600 0.002 0.000 0.987 106 E CA 0.902 57.302 56.400 0.001 0.000 0.799 106 E CB -0.385 29.315 29.700 0.000 0.000 0.752 106 E HN 0.649 nan 8.360 nan 0.000 0.449 107 L N 0.620 121.846 121.223 0.005 0.000 2.353 107 L HA -0.130 4.211 4.340 0.002 0.000 0.220 107 L C 1.943 178.808 176.870 -0.008 0.000 1.133 107 L CA 0.900 55.739 54.840 -0.000 0.000 0.798 107 L CB -0.160 41.900 42.059 0.002 0.000 0.922 107 L HN 0.065 nan 8.230 nan 0.000 0.445 108 E N -0.642 119.554 120.200 -0.007 0.000 2.447 108 E HA 0.036 4.387 4.350 0.002 0.000 0.195 108 E C 0.553 177.150 176.600 -0.006 0.000 1.028 108 E CA -0.262 56.132 56.400 -0.010 0.000 0.876 108 E CB 0.463 30.156 29.700 -0.012 0.000 0.885 108 E HN 0.382 nan 8.360 nan 0.000 0.500 109 R N 0.000 120.498 120.500 -0.003 0.000 2.786 109 R HA 0.000 4.341 4.340 0.002 0.000 0.208 109 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 109 R CB 0.000 30.301 30.300 0.001 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535