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 3ku8_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIEXXXXXXP DATA SEQUENCE SHLCPTIHID EGDFIMLTQQ MTSVPVKILS EPVNELSTFR NEIIAAIDFL DATA SEQUENCE ITGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.047 0.000 1.055 2 S CA 0.000 58.262 58.200 0.103 0.000 1.107 2 S CB 0.000 63.260 63.200 0.101 0.000 0.593 3 Q N 2.640 122.395 119.800 -0.074 0.000 2.274 3 Q HA 0.330 4.670 4.340 0.001 0.000 0.280 3 Q C -0.136 175.704 176.000 -0.266 0.000 1.047 3 Q CA 0.944 56.553 55.803 -0.323 0.000 0.907 3 Q CB -0.154 28.277 28.738 -0.513 0.000 1.171 3 Q HN 0.807 nan 8.270 nan 0.000 0.381 4 F N -0.073 119.930 119.950 0.087 0.000 2.748 4 F HA -0.306 4.222 4.527 0.000 0.000 0.370 4 F C 0.570 176.386 175.800 0.027 0.000 0.620 4 F CA 0.415 58.456 58.000 0.068 0.000 1.233 4 F CB -1.693 37.348 39.000 0.068 0.000 1.708 4 F HN 0.447 nan 8.300 nan 0.000 0.298 5 T N 3.497 118.120 114.554 0.116 0.000 2.930 5 T HA 0.322 4.672 4.350 0.001 0.000 0.306 5 T C 0.109 174.708 174.700 -0.169 0.000 1.045 5 T CA -0.193 61.861 62.100 -0.076 0.000 1.134 5 T CB 1.425 70.185 68.868 -0.179 0.000 0.961 5 T HN 0.149 nan 8.240 nan 0.000 0.545 6 L N 4.225 125.243 121.223 -0.341 0.000 2.295 6 L HA 0.497 4.837 4.340 0.001 0.000 0.285 6 L C -1.377 175.125 176.870 -0.613 0.000 1.035 6 L CA -0.630 54.007 54.840 -0.339 0.000 0.806 6 L CB 0.698 42.577 42.059 -0.301 0.000 1.214 6 L HN 0.682 nan 8.230 nan 0.000 0.426 7 Y N 3.430 123.477 120.300 -0.423 0.000 2.429 7 Y HA 0.341 4.892 4.550 0.000 0.000 0.342 7 Y C 0.217 175.831 175.900 -0.477 0.000 1.004 7 Y CA -0.658 57.118 58.100 -0.540 0.000 1.075 7 Y CB 1.709 39.644 38.460 -0.874 0.000 1.214 7 Y HN 0.471 nan 8.280 nan 0.000 0.455 8 K N 2.473 122.862 120.400 -0.018 0.000 2.379 8 K HA 0.059 4.379 4.320 0.001 0.000 0.284 8 K C -0.232 176.343 176.600 -0.043 0.000 1.044 8 K CA -0.332 55.959 56.287 0.007 0.000 0.974 8 K CB 0.358 32.899 32.500 0.068 0.000 0.962 8 K HN 0.639 nan 8.250 nan 0.000 0.474 9 N N 3.847 122.520 118.700 -0.046 0.000 2.431 9 N HA -0.007 4.734 4.740 0.001 0.000 0.265 9 N C -0.116 175.440 175.510 0.077 0.000 1.184 9 N CA 0.470 53.623 53.050 0.171 0.000 0.943 9 N CB 0.835 39.424 38.487 0.170 0.000 1.080 9 N HN 0.528 nan 8.380 nan 0.000 0.477 10 K N 1.200 121.669 120.400 0.116 0.000 2.356 10 K HA 0.028 4.348 4.320 0.001 0.000 0.195 10 K C -0.153 176.474 176.600 0.045 0.000 1.037 10 K CA 0.035 56.359 56.287 0.063 0.000 1.014 10 K CB 0.294 32.836 32.500 0.069 0.000 0.815 10 K HN 0.541 nan 8.250 nan 0.000 0.507 11 D N 1.550 121.982 120.400 0.053 0.000 2.349 11 D HA -0.029 4.611 4.640 0.001 0.000 0.266 11 D C 1.050 177.368 176.300 0.030 0.000 1.293 11 D CA 0.303 54.324 54.000 0.035 0.000 0.926 11 D CB 1.164 41.982 40.800 0.030 0.000 1.090 11 D HN 0.120 nan 8.370 nan 0.000 0.502 12 K N 2.908 123.320 120.400 0.020 0.000 2.103 12 K HA -0.197 4.123 4.320 0.001 0.000 0.207 12 K C 2.113 178.723 176.600 0.017 0.000 1.048 12 K CA 1.809 58.104 56.287 0.014 0.000 0.930 12 K CB -0.839 nan 32.500 nan 0.000 0.716 12 K HN 0.490 nan 8.250 nan 0.000 0.444 13 S N 1.105 116.818 115.700 0.022 0.000 2.365 13 S HA -0.189 4.281 4.470 0.001 0.000 0.221 13 S C 2.264 176.890 174.600 0.043 0.000 1.037 13 S CA 2.741 60.957 58.200 0.027 0.000 1.060 13 S CB -0.525 62.691 63.200 0.027 0.000 0.974 13 S HN 0.911 nan 8.310 nan 0.000 0.427 14 S N 0.555 116.297 115.700 0.071 0.000 2.575 14 S HA 0.489 4.959 4.470 0.001 0.000 0.215 14 S C 1.768 176.444 174.600 0.127 0.000 0.966 14 S CA 0.541 58.825 58.200 0.141 0.000 0.911 14 S CB -0.056 63.268 63.200 0.206 0.000 0.780 14 S HN 0.676 nan 8.310 nan 0.000 0.514 15 A N 1.956 124.811 122.820 0.058 0.000 2.019 15 A HA 0.091 4.411 4.320 0.001 0.000 0.219 15 A C 2.337 179.902 177.584 -0.032 0.000 1.164 15 A CA 1.715 53.760 52.037 0.013 0.000 0.644 15 A CB -1.187 17.802 19.000 -0.018 0.000 0.805 15 A HN 0.704 nan 8.150 nan 0.000 0.449 16 K N -0.445 119.936 120.400 -0.031 0.000 2.001 16 K HA -0.140 4.181 4.320 0.001 0.000 0.208 16 K C 2.218 178.756 176.600 -0.102 0.000 1.048 16 K CA 2.389 58.644 56.287 -0.053 0.000 0.932 16 K CB -1.851 30.625 32.500 -0.041 0.000 0.715 16 K HN 0.810 nan 8.250 nan 0.000 0.437 17 T N -2.884 111.547 114.554 -0.204 0.000 2.978 17 T HA 0.052 4.402 4.350 0.001 0.000 0.262 17 T C 0.523 174.864 174.700 -0.598 0.000 1.063 17 T CA 0.686 62.511 62.100 -0.459 0.000 1.140 17 T CB -0.230 68.201 68.868 -0.729 0.000 0.886 17 T HN 0.413 nan 8.240 nan 0.000 0.470 18 Y N 2.017 122.331 120.300 0.022 0.000 2.638 18 Y HA 0.412 4.962 4.550 0.000 0.000 0.367 18 Y C -2.014 173.864 175.900 -0.036 0.000 1.001 18 Y CA -3.255 54.860 58.100 0.025 0.000 1.133 18 Y CB 1.182 39.666 38.460 0.040 0.000 1.199 18 Y HN 0.109 nan 8.280 nan 0.000 0.642 19 P HA -0.105 nan 4.420 nan 0.000 0.223 19 P C -0.608 176.253 177.300 -0.732 0.000 1.151 19 P CA 1.498 64.363 63.100 -0.392 0.000 0.787 19 P CB 0.445 31.881 31.700 -0.441 0.000 0.788 20 Y N -0.760 119.504 120.300 -0.060 0.000 2.588 20 Y HA 0.519 5.070 4.550 0.001 0.000 0.343 20 Y C -0.058 175.842 175.900 0.001 0.000 1.065 20 Y CA -1.383 56.616 58.100 -0.169 0.000 1.038 20 Y CB 1.291 39.525 38.460 -0.378 0.000 1.297 20 Y HN -0.236 nan 8.280 nan 0.000 0.467 21 F N -0.762 119.294 119.950 0.177 0.000 2.601 21 F HA 0.807 5.334 4.527 0.000 0.000 0.309 21 F C -1.767 174.130 175.800 0.163 0.000 1.089 21 F CA -1.479 56.593 58.000 0.120 0.000 0.940 21 F CB 0.963 40.006 39.000 0.072 0.000 1.273 21 F HN 0.327 nan 8.300 nan 0.000 0.450 22 V N 2.165 122.261 119.914 0.304 0.000 2.435 22 V HA 0.390 4.510 4.120 0.001 0.000 0.290 22 V C -0.961 175.313 176.094 0.299 0.000 1.030 22 V CA -0.330 62.114 62.300 0.241 0.000 0.881 22 V CB 1.305 33.226 31.823 0.163 0.000 0.983 22 V HN 0.909 nan 8.190 nan 0.000 0.445 23 D N 4.407 124.991 120.400 0.308 0.000 2.383 23 D HA 0.142 4.782 4.640 0.001 0.000 0.252 23 D C 0.641 176.951 176.300 0.017 0.000 1.166 23 D CA 0.359 54.468 54.000 0.181 0.000 0.879 23 D CB 1.732 42.660 40.800 0.214 0.000 1.164 23 D HN 0.534 nan 8.370 nan 0.000 0.462 24 V N 1.476 121.375 119.914 -0.024 0.000 3.319 24 V HA 0.271 4.392 4.120 0.001 0.000 0.317 24 V C 0.476 176.462 176.094 -0.179 0.000 1.411 24 V CA -0.535 61.691 62.300 -0.124 0.000 1.112 24 V CB -0.657 31.195 31.823 0.050 0.000 1.031 24 V HN 0.505 nan 8.190 nan 0.000 0.448 25 Q N 1.480 121.193 119.800 -0.146 0.000 2.259 25 Q HA 0.448 4.788 4.340 0.001 0.000 0.249 25 Q C 0.390 176.303 176.000 -0.145 0.000 0.914 25 Q CA -0.066 55.671 55.803 -0.110 0.000 0.904 25 Q CB 1.444 30.141 28.738 -0.068 0.000 1.213 25 Q HN 0.629 nan 8.270 nan 0.000 0.428 26 S N 2.714 118.353 115.700 -0.101 0.000 2.549 26 S HA -0.023 4.447 4.470 0.001 0.000 0.286 26 S C 0.307 174.870 174.600 -0.062 0.000 1.314 26 S CA -0.368 57.782 58.200 -0.084 0.000 1.062 26 S CB 0.455 63.632 63.200 -0.039 0.000 0.865 26 S HN 0.722 nan 8.310 nan 0.000 0.498 27 D N 3.893 124.261 120.400 -0.053 0.000 2.310 27 D HA -0.041 4.599 4.640 0.001 0.000 0.212 27 D C 1.718 178.008 176.300 -0.016 0.000 0.965 27 D CA 0.691 54.673 54.000 -0.030 0.000 0.879 27 D CB -0.113 40.678 40.800 -0.016 0.000 0.921 27 D HN 0.564 nan 8.370 nan 0.000 0.510 28 L N -0.093 121.121 121.223 -0.014 0.000 2.261 28 L HA -0.115 4.225 4.340 0.001 0.000 0.216 28 L C 1.594 178.457 176.870 -0.011 0.000 1.114 28 L CA 0.710 55.545 54.840 -0.008 0.000 0.777 28 L CB -0.139 41.918 42.059 -0.004 0.000 0.910 28 L HN 0.018 nan 8.230 nan 0.000 0.440 29 L N -0.117 121.095 121.223 -0.018 0.000 2.928 29 L HA 0.058 4.398 4.340 0.001 0.000 0.246 29 L C 0.965 177.823 176.870 -0.021 0.000 1.239 29 L CA -0.337 54.491 54.840 -0.019 0.000 1.035 29 L CB -0.050 41.995 42.059 -0.023 0.000 1.360 29 L HN 0.174 nan 8.230 nan 0.000 0.529 30 D N -1.397 118.993 120.400 -0.017 0.000 2.363 30 D HA -0.158 4.483 4.640 0.001 0.000 0.226 30 D C 1.297 177.589 176.300 -0.014 0.000 1.020 30 D CA 0.493 54.484 54.000 -0.015 0.000 0.892 30 D CB -0.345 40.450 40.800 -0.009 0.000 0.900 30 D HN 0.452 nan 8.370 nan 0.000 0.531 31 N N 0.439 119.131 118.700 -0.013 0.000 2.381 31 N HA -0.108 4.632 4.740 0.001 0.000 0.182 31 N C 0.544 176.044 175.510 -0.016 0.000 1.025 31 N CA 0.363 53.406 53.050 -0.012 0.000 0.888 31 N CB -0.329 38.152 38.487 -0.010 0.000 0.965 31 N HN 0.182 nan 8.380 nan 0.000 0.438 32 L N 1.474 122.684 121.223 -0.020 0.000 2.483 32 L HA 0.021 4.362 4.340 0.001 0.000 0.276 32 L C 0.787 177.640 176.870 -0.029 0.000 1.213 32 L CA -0.424 54.401 54.840 -0.025 0.000 0.843 32 L CB 0.229 42.271 42.059 -0.029 0.000 1.107 32 L HN 0.372 nan 8.230 nan 0.000 0.487 33 N N -0.429 118.253 118.700 -0.031 0.000 2.370 33 N HA -0.017 4.723 4.740 0.001 0.000 0.198 33 N C 0.050 175.532 175.510 -0.047 0.000 1.156 33 N CA -0.138 52.891 53.050 -0.035 0.000 0.839 33 N CB -0.129 38.340 38.487 -0.031 0.000 0.989 33 N HN 0.693 nan 8.380 nan 0.000 0.468 34 T N -3.056 111.468 114.554 -0.051 0.000 2.901 34 T HA 0.652 5.003 4.350 0.001 0.000 0.293 34 T C -0.591 174.069 174.700 -0.066 0.000 1.084 34 T CA -1.045 61.016 62.100 -0.065 0.000 1.008 34 T CB 2.466 71.296 68.868 -0.064 0.000 1.170 34 T HN -0.091 nan 8.240 nan 0.000 0.509 35 R N 0.839 121.290 120.500 -0.083 0.000 2.628 35 R HA 0.492 4.832 4.340 0.001 0.000 0.288 35 R C -1.347 174.907 176.300 -0.078 0.000 0.980 35 R CA -0.948 55.108 56.100 -0.073 0.000 0.891 35 R CB 1.987 32.242 30.300 -0.075 0.000 1.188 35 R HN 0.690 nan 8.270 nan 0.000 0.450 36 L N 3.783 124.971 121.223 -0.057 0.000 2.360 36 L HA 0.341 4.682 4.340 0.001 0.000 0.276 36 L C -0.269 176.586 176.870 -0.025 0.000 1.121 36 L CA -0.070 54.740 54.840 -0.050 0.000 0.845 36 L CB 0.977 43.015 42.059 -0.036 0.000 1.143 36 L HN 0.480 nan 8.230 nan 0.000 0.452 37 V N 3.425 123.320 119.914 -0.032 0.000 3.078 37 V HA 0.659 4.779 4.120 0.001 0.000 0.311 37 V C -0.543 175.573 176.094 0.037 0.000 1.138 37 V CA -0.845 61.480 62.300 0.042 0.000 1.007 37 V CB 2.096 33.950 31.823 0.051 0.000 1.045 37 V HN 0.612 nan 8.190 nan 0.000 0.432 38 I N 3.023 123.661 120.570 0.114 0.000 2.436 38 I HA 0.538 4.708 4.170 0.001 0.000 0.289 38 I C -2.585 173.618 176.117 0.142 0.000 1.010 38 I CA -2.170 59.184 61.300 0.089 0.000 1.098 38 I CB 2.793 40.850 38.000 0.095 0.000 1.266 38 I HN 0.521 nan 8.210 nan 0.000 0.434 39 P HA 0.299 nan 4.420 nan 0.000 0.278 39 P C -1.010 176.398 177.300 0.181 0.000 1.238 39 P CA -0.442 62.754 63.100 0.160 0.000 0.794 39 P CB 0.902 32.616 31.700 0.023 0.000 0.955 40 L N 1.545 122.881 121.223 0.188 0.000 2.331 40 L HA 0.655 4.995 4.340 0.001 0.000 0.275 40 L C 0.732 177.741 176.870 0.232 0.000 1.022 40 L CA 0.163 55.084 54.840 0.135 0.000 0.812 40 L CB 1.747 43.753 42.059 -0.089 0.000 1.257 40 L HN 0.332 nan 8.230 nan 0.000 0.435 41 T N 3.009 117.726 114.554 0.271 0.000 2.900 41 T HA 0.629 4.980 4.350 0.001 0.000 0.295 41 T C -2.790 172.100 174.700 0.316 0.000 1.044 41 T CA -1.899 60.337 62.100 0.225 0.000 0.995 41 T CB 1.857 70.777 68.868 0.087 0.000 1.072 41 T HN 0.183 nan 8.240 nan 0.000 0.473 42 P HA 0.222 nan 4.420 nan 0.000 0.268 42 P C 1.110 178.408 177.300 -0.003 0.000 1.204 42 P CA -0.084 63.071 63.100 0.092 0.000 0.768 42 P CB 0.282 32.006 31.700 0.040 0.000 0.842 43 I N 0.231 120.751 120.570 -0.083 0.000 2.530 43 I HA -0.152 4.018 4.170 0.001 0.000 0.257 43 I C 0.490 176.587 176.117 -0.034 0.000 1.179 43 I CA 1.575 62.846 61.300 -0.049 0.000 1.440 43 I CB -0.298 37.662 38.000 -0.067 0.000 1.087 43 I HN 0.441 nan 8.210 nan 0.000 0.440 52 S N -0.642 115.084 115.700 0.042 0.000 2.365 52 S HA -0.159 4.311 4.470 0.001 0.000 0.225 52 S C 1.014 175.647 174.600 0.053 0.000 1.039 52 S CA 1.232 59.454 58.200 0.036 0.000 1.033 52 S CB -0.541 62.666 63.200 0.013 0.000 0.887 52 S HN 0.677 nan 8.310 nan 0.000 0.447 53 H N 0.539 119.515 119.070 -0.157 0.000 0.000 53 H HA 0.522 5.078 4.556 0.000 0.000 0.000 53 H C -0.081 175.140 175.328 -0.180 0.000 0.000 53 H CA 0.184 56.054 56.048 -0.296 0.000 0.000 53 H CB 0.082 29.437 29.762 -0.678 0.000 0.000 53 H HN 0.281 nan 8.280 nan 0.000 0.000 54 L N -0.771 nan 121.223 nan 0.000 0.000 54 L HA 0.248 4.588 4.340 0.001 0.000 0.000 54 L C -1.454 175.480 176.870 0.107 0.000 0.000 54 L CA -0.669 54.268 54.840 0.163 0.000 0.000 54 L CB 0.624 42.855 42.059 0.286 0.000 0.000 54 L HN 0.577 nan 8.230 nan 0.000 0.000 55 C N 1.977 121.328 119.300 0.085 0.000 2.647 55 C HA 0.624 5.085 4.460 0.001 0.000 0.273 55 C C -2.317 172.702 174.990 0.048 0.000 1.088 55 C CA -1.429 57.630 59.018 0.068 0.000 1.529 55 C CB -0.064 27.718 27.740 0.070 0.000 1.810 55 C HN 0.503 nan 8.230 nan 0.000 0.422 56 P HA 0.069 nan 4.420 nan 0.000 0.265 56 P C 0.297 177.577 177.300 -0.033 0.000 1.193 56 P CA 0.640 63.753 63.100 0.021 0.000 0.765 56 P CB 0.535 32.248 31.700 0.021 0.000 0.823 57 T N 4.243 118.774 114.554 -0.040 0.000 2.780 57 T HA 0.373 4.723 4.350 0.001 0.000 0.294 57 T C -0.211 174.338 174.700 -0.252 0.000 0.949 57 T CA -0.355 61.666 62.100 -0.132 0.000 1.074 57 T CB -0.361 68.460 68.868 -0.079 0.000 0.910 57 T HN 0.103 nan 8.240 nan 0.000 0.501 58 I N 6.238 126.584 120.570 -0.374 0.000 2.382 58 I HA 0.295 4.465 4.170 0.001 0.000 0.286 58 I C -0.147 175.753 176.117 -0.362 0.000 1.002 58 I CA -0.724 60.301 61.300 -0.457 0.000 1.135 58 I CB 1.365 39.131 38.000 -0.390 0.000 1.288 58 I HN 0.662 nan 8.210 nan 0.000 0.448 59 H N 7.638 126.735 119.070 0.045 0.000 2.638 59 H HA 0.575 5.131 4.556 0.000 0.000 0.303 59 H C -0.030 175.381 175.328 0.137 0.000 1.034 59 H CA -0.200 55.896 56.048 0.081 0.000 1.225 59 H CB 2.006 31.818 29.762 0.083 0.000 1.394 59 H HN 0.570 nan 8.280 nan 0.000 0.477 60 I N -1.824 118.868 120.570 0.203 0.000 3.457 60 I HA 0.337 4.507 4.170 0.001 0.000 0.307 60 I C 0.819 177.005 176.117 0.115 0.000 1.138 60 I CA -0.952 60.445 61.300 0.162 0.000 0.974 60 I CB 1.770 39.839 38.000 0.115 0.000 1.324 60 I HN 0.109 nan 8.210 nan 0.000 0.485 61 D N 0.435 120.877 120.400 0.070 0.000 2.218 61 D HA -0.143 4.497 4.640 0.001 0.000 0.204 61 D C 1.528 177.866 176.300 0.062 0.000 0.976 61 D CA 1.535 55.564 54.000 0.049 0.000 0.853 61 D CB 0.303 41.116 40.800 0.022 0.000 0.939 61 D HN 0.590 nan 8.370 nan 0.000 0.481 62 E N -0.786 119.461 120.200 0.079 0.000 2.427 62 E HA 0.311 4.661 4.350 0.001 0.000 0.196 62 E C 0.844 177.623 176.600 0.298 0.000 1.028 62 E CA 0.533 57.018 56.400 0.141 0.000 0.864 62 E CB 0.720 30.369 29.700 -0.086 0.000 0.813 62 E HN 0.304 nan 8.360 nan 0.000 0.514 63 G N -0.519 108.389 108.800 0.180 0.000 2.320 63 G HA2 -0.007 3.953 3.960 0.001 0.000 0.274 63 G HA3 -0.007 3.953 3.960 0.001 0.000 0.274 63 G C -1.855 172.746 174.900 -0.497 0.000 1.324 63 G CA -0.844 44.143 45.100 -0.189 0.000 0.957 63 G HN -0.040 nan 8.290 nan 0.000 0.481 64 D N 0.345 120.203 120.400 -0.902 0.000 2.492 64 D HA 0.668 5.309 4.640 0.001 0.000 0.248 64 D C -1.054 174.704 176.300 -0.904 0.000 1.101 64 D CA 0.150 53.784 54.000 -0.609 0.000 0.840 64 D CB 1.652 42.354 40.800 -0.163 0.000 1.209 64 D HN 0.203 nan 8.370 nan 0.000 0.524 65 F N 0.744 120.611 119.950 -0.139 0.000 2.620 65 F HA 0.481 5.008 4.527 0.001 0.000 0.320 65 F C 0.067 175.789 175.800 -0.130 0.000 1.069 65 F CA -1.146 56.801 58.000 -0.089 0.000 0.953 65 F CB 1.626 40.600 39.000 -0.042 0.000 1.322 65 F HN 0.042 nan 8.300 nan 0.000 0.479 66 I N 2.402 123.054 120.570 0.137 0.000 2.377 66 I HA 0.311 4.481 4.170 0.001 0.000 0.293 66 I C -0.235 175.939 176.117 0.095 0.000 0.987 66 I CA -0.656 60.683 61.300 0.066 0.000 1.185 66 I CB 1.569 39.608 38.000 0.064 0.000 1.341 66 I HN 0.635 nan 8.210 nan 0.000 0.455 67 M N 7.266 126.893 119.600 0.045 0.000 2.156 67 M HA 0.279 4.760 4.480 0.001 0.000 0.345 67 M C -0.803 175.542 176.300 0.075 0.000 1.398 67 M CA -0.246 55.086 55.300 0.053 0.000 1.148 67 M CB 0.191 32.798 32.600 0.012 0.000 1.663 67 M HN 0.409 nan 8.290 nan 0.000 0.464 68 L N 5.990 127.272 121.223 0.098 0.000 2.399 68 L HA 0.112 4.453 4.340 0.001 0.000 0.257 68 L C 1.677 178.586 176.870 0.064 0.000 1.236 68 L CA -0.339 54.556 54.840 0.093 0.000 1.144 68 L CB -0.394 41.740 42.059 0.125 0.000 1.379 68 L HN 0.860 nan 8.230 nan 0.000 0.414 69 T N -0.548 114.044 114.554 0.063 0.000 2.881 69 T HA -0.207 4.143 4.350 0.001 0.000 0.270 69 T C 1.771 176.490 174.700 0.031 0.000 1.068 69 T CA 1.476 63.608 62.100 0.053 0.000 1.131 69 T CB 0.065 68.973 68.868 0.067 0.000 0.871 69 T HN 0.655 nan 8.240 nan 0.000 0.479 70 Q N 0.330 120.148 119.800 0.030 0.000 2.436 70 Q HA -0.022 4.319 4.340 0.001 0.000 0.209 70 Q C 1.307 177.302 176.000 -0.008 0.000 0.965 70 Q CA 0.996 56.804 55.803 0.008 0.000 0.910 70 Q CB -0.330 28.415 28.738 0.011 0.000 0.980 70 Q HN 0.660 nan 8.270 nan 0.000 0.491 71 Q N 0.433 120.227 119.800 -0.010 0.000 2.201 71 Q HA 0.315 4.655 4.340 0.001 0.000 0.217 71 Q C -0.004 175.955 176.000 -0.068 0.000 0.860 71 Q CA -0.437 55.336 55.803 -0.050 0.000 0.984 71 Q CB 0.363 29.059 28.738 -0.070 0.000 1.095 71 Q HN 0.369 nan 8.270 nan 0.000 0.477 72 M N 1.061 120.638 119.600 -0.038 0.000 2.250 72 M HA 0.018 4.499 4.480 0.001 0.000 0.337 72 M C -0.172 176.088 176.300 -0.067 0.000 1.161 72 M CA 1.094 56.371 55.300 -0.038 0.000 1.088 72 M CB 0.679 33.271 32.600 -0.013 0.000 1.639 72 M HN -0.025 nan 8.290 nan 0.000 0.447 73 T N 2.232 116.735 114.554 -0.087 0.000 2.802 73 T HA 0.333 4.684 4.350 0.001 0.000 0.311 73 T C -1.549 173.082 174.700 -0.116 0.000 1.405 73 T CA -0.682 61.355 62.100 -0.105 0.000 1.016 73 T CB 1.703 70.489 68.868 -0.136 0.000 1.352 73 T HN 0.735 nan 8.240 nan 0.000 0.498 74 S N 1.455 117.089 115.700 -0.110 0.000 2.480 74 S HA 0.733 5.203 4.470 0.001 0.000 0.286 74 S C -0.242 174.272 174.600 -0.144 0.000 1.180 74 S CA -0.261 57.872 58.200 -0.111 0.000 1.075 74 S CB 0.036 63.186 63.200 -0.083 0.000 0.996 74 S HN 1.029 nan 8.310 nan 0.000 0.487 75 V N 2.502 122.314 119.914 -0.170 0.000 3.040 75 V HA 0.809 4.929 4.120 0.001 0.000 0.312 75 V C -3.028 172.975 176.094 -0.152 0.000 1.115 75 V CA -2.898 59.284 62.300 -0.198 0.000 0.998 75 V CB 1.240 32.865 31.823 -0.330 0.000 1.042 75 V HN 0.655 nan 8.190 nan 0.000 0.433 76 P HA 0.183 nan 4.420 nan 0.000 0.271 76 P C 0.776 178.016 177.300 -0.100 0.000 1.216 76 P CA 0.084 63.126 63.100 -0.096 0.000 0.776 76 P CB 1.289 32.942 31.700 -0.077 0.000 0.881 77 V N 3.227 123.092 119.914 -0.082 0.000 2.720 77 V HA -0.255 3.865 4.120 0.001 0.000 0.256 77 V C 2.129 178.180 176.094 -0.072 0.000 1.082 77 V CA 2.578 64.828 62.300 -0.083 0.000 1.101 77 V CB -0.923 30.863 31.823 -0.061 0.000 0.693 77 V HN 0.583 nan 8.190 nan 0.000 0.479 78 K N -0.755 119.614 120.400 -0.052 0.000 2.362 78 K HA 0.032 4.353 4.320 0.001 0.000 0.200 78 K C 1.815 178.402 176.600 -0.022 0.000 1.046 78 K CA 1.328 57.596 56.287 -0.031 0.000 0.952 78 K CB -0.985 31.501 32.500 -0.023 0.000 0.753 78 K HN 0.570 nan 8.250 nan 0.000 0.466 79 I N 1.234 121.781 120.570 -0.040 0.000 2.676 79 I HA 0.091 4.261 4.170 0.001 0.000 0.259 79 I C 1.351 177.511 176.117 0.072 0.000 1.194 79 I CA 0.852 62.151 61.300 -0.001 0.000 1.473 79 I CB -0.856 37.094 38.000 -0.082 0.000 1.096 79 I HN 0.263 nan 8.210 nan 0.000 0.443 80 L N 1.461 122.648 121.223 -0.060 0.000 2.727 80 L HA 0.111 4.451 4.340 0.001 0.000 0.237 80 L C 1.540 178.388 176.870 -0.036 0.000 1.370 80 L CA -0.073 54.595 54.840 -0.287 0.000 1.248 80 L CB -0.602 41.006 42.059 -0.752 0.000 1.556 80 L HN 0.159 nan 8.230 nan 0.000 0.420 81 S N -1.770 113.988 115.700 0.096 0.000 2.503 81 S HA 0.037 4.508 4.470 0.001 0.000 0.217 81 S C 0.926 175.625 174.600 0.165 0.000 0.999 81 S CA 0.533 58.803 58.200 0.117 0.000 0.914 81 S CB 0.045 63.292 63.200 0.078 0.000 0.782 81 S HN 0.535 nan 8.310 nan 0.000 0.520 82 E N 2.133 122.469 120.200 0.227 0.000 3.037 82 E HA 0.572 4.922 4.350 0.001 0.000 0.220 82 E C -3.324 173.340 176.600 0.106 0.000 1.142 82 E CA -2.520 53.969 56.400 0.148 0.000 0.888 82 E CB 0.173 29.933 29.700 0.099 0.000 1.329 82 E HN 0.398 nan 8.360 nan 0.000 0.409 83 P HA 0.192 nan 4.420 nan 0.000 0.271 83 P C 0.878 178.055 177.300 -0.205 0.000 1.216 83 P CA 0.058 62.955 63.100 -0.339 0.000 0.771 83 P CB 1.763 33.297 31.700 -0.276 0.000 0.864 84 V N -0.647 119.114 119.914 -0.255 0.000 3.426 84 V HA 0.447 4.567 4.120 0.001 0.000 0.271 84 V C 0.138 176.122 176.094 -0.184 0.000 1.530 84 V CA 0.264 62.466 62.300 -0.163 0.000 1.021 84 V CB 0.107 31.859 31.823 -0.118 0.000 0.824 84 V HN 0.460 nan 8.190 nan 0.000 0.432 85 N N 0.928 119.488 118.700 -0.233 0.000 3.179 85 N HA 0.424 5.164 4.740 0.001 0.000 0.250 85 N C -2.034 173.385 175.510 -0.153 0.000 1.507 85 N CA 0.251 53.199 53.050 -0.170 0.000 0.883 85 N CB 2.403 40.780 38.487 -0.183 0.000 1.435 85 N HN 0.621 nan 8.380 nan 0.000 0.532 86 E N -0.096 120.065 120.200 -0.065 0.000 2.292 86 E HA 0.453 4.803 4.350 0.001 0.000 0.272 86 E C -0.974 175.671 176.600 0.075 0.000 0.881 86 E CA -0.534 55.865 56.400 -0.002 0.000 0.754 86 E CB 1.419 31.127 29.700 0.013 0.000 1.201 86 E HN 0.438 nan 8.360 nan 0.000 0.425 87 L N 2.475 123.786 121.223 0.148 0.000 3.017 87 L HA 0.178 4.518 4.340 0.001 0.000 0.255 87 L C 1.167 178.113 176.870 0.128 0.000 1.247 87 L CA 0.119 55.100 54.840 0.234 0.000 1.038 87 L CB 0.003 42.185 42.059 0.206 0.000 1.380 87 L HN 0.787 nan 8.230 nan 0.000 0.548 88 S N -1.565 114.165 115.700 0.050 0.000 2.419 88 S HA -0.196 4.274 4.470 0.001 0.000 0.233 88 S C 2.025 176.494 174.600 -0.218 0.000 1.016 88 S CA 1.587 59.710 58.200 -0.128 0.000 0.974 88 S CB -0.666 62.557 63.200 0.039 0.000 0.786 88 S HN 0.599 nan 8.310 nan 0.000 0.492 89 T N -1.853 112.593 114.554 -0.180 0.000 3.072 89 T HA 0.117 4.467 4.350 0.001 0.000 0.266 89 T C 0.930 175.363 174.700 -0.446 0.000 1.127 89 T CA 0.351 62.262 62.100 -0.315 0.000 1.107 89 T CB -0.746 67.896 68.868 -0.376 0.000 0.910 89 T HN 0.413 nan 8.240 nan 0.000 0.513 90 F N 0.779 120.617 119.950 -0.187 0.000 2.693 90 F HA 0.483 5.011 4.527 0.001 0.000 0.303 90 F C 2.275 177.905 175.800 -0.282 0.000 1.097 90 F CA -1.070 56.827 58.000 -0.172 0.000 1.330 90 F CB -0.251 38.684 39.000 -0.108 0.000 1.067 90 F HN 0.043 nan 8.300 nan 0.000 0.565 91 R N 0.884 121.162 120.500 -0.370 0.000 2.134 91 R HA -0.242 4.098 4.340 0.001 0.000 0.248 91 R C 1.864 178.056 176.300 -0.180 0.000 1.143 91 R CA 2.168 57.917 56.100 -0.585 0.000 0.957 91 R CB -0.261 29.710 30.300 -0.550 0.000 0.867 91 R HN 0.191 nan 8.270 nan 0.000 0.441 92 N N 0.330 118.973 118.700 -0.095 0.000 2.188 92 N HA -0.129 4.612 4.740 0.001 0.000 0.184 92 N C 1.510 177.043 175.510 0.038 0.000 1.018 92 N CA 1.367 54.409 53.050 -0.014 0.000 0.858 92 N CB -0.110 38.365 38.487 -0.019 0.000 0.989 92 N HN 0.333 nan 8.380 nan 0.000 0.426 93 E N 0.541 120.775 120.200 0.057 0.000 2.106 93 E HA 0.033 4.383 4.350 0.001 0.000 0.192 93 E C 1.976 178.642 176.600 0.109 0.000 0.984 93 E CA 0.451 56.913 56.400 0.105 0.000 0.806 93 E CB -0.066 29.727 29.700 0.154 0.000 0.750 93 E HN 0.359 nan 8.360 nan 0.000 0.458 94 I N 0.340 120.968 120.570 0.096 0.000 2.202 94 I HA -0.209 3.961 4.170 0.001 0.000 0.242 94 I C 1.712 177.914 176.117 0.142 0.000 1.091 94 I CA 0.576 61.951 61.300 0.124 0.000 1.368 94 I CB -0.112 37.985 38.000 0.162 0.000 1.058 94 I HN 0.134 nan 8.210 nan 0.000 0.410 95 I N 1.041 121.695 120.570 0.140 0.000 2.315 95 I HA -0.210 3.960 4.170 0.001 0.000 0.248 95 I C 2.835 179.023 176.117 0.119 0.000 1.117 95 I CA 1.483 62.868 61.300 0.142 0.000 1.404 95 I CB -1.626 36.458 38.000 0.140 0.000 1.071 95 I HN 0.157 nan 8.210 nan 0.000 0.419 96 A N 0.925 123.817 122.820 0.121 0.000 1.933 96 A HA -0.111 4.209 4.320 0.001 0.000 0.218 96 A C 2.554 180.203 177.584 0.109 0.000 1.175 96 A CA 1.950 54.078 52.037 0.150 0.000 0.628 96 A CB -0.637 18.481 19.000 0.197 0.000 0.814 96 A HN 0.414 nan 8.150 nan 0.000 0.444 97 A N -0.167 122.707 122.820 0.090 0.000 1.897 97 A HA 0.019 4.340 4.320 0.001 0.000 0.215 97 A C 2.082 179.715 177.584 0.082 0.000 1.181 97 A CA 1.296 53.365 52.037 0.054 0.000 0.620 97 A CB -0.540 18.507 19.000 0.078 0.000 0.821 97 A HN 0.471 nan 8.150 nan 0.000 0.443 98 I N 0.129 120.749 120.570 0.083 0.000 2.163 98 I HA -0.265 3.905 4.170 0.001 0.000 0.243 98 I C 1.856 178.006 176.117 0.055 0.000 1.085 98 I CA 1.542 62.881 61.300 0.065 0.000 1.347 98 I CB -0.456 37.588 38.000 0.073 0.000 1.044 98 I HN 0.230 nan 8.210 nan 0.000 0.408 99 D N 0.505 120.951 120.400 0.076 0.000 2.149 99 D HA -0.221 4.419 4.640 0.001 0.000 0.198 99 D C 1.914 178.262 176.300 0.081 0.000 0.990 99 D CA 1.282 55.328 54.000 0.076 0.000 0.839 99 D CB -0.347 40.514 40.800 0.102 0.000 0.948 99 D HN 0.250 nan 8.370 nan 0.000 0.460 100 F N 1.273 121.150 119.950 -0.121 0.000 2.102 100 F HA -0.141 4.387 4.527 0.000 0.000 0.298 100 F C 2.090 177.825 175.800 -0.109 0.000 1.105 100 F CA 0.701 58.586 58.000 -0.192 0.000 1.239 100 F CB -0.602 38.079 39.000 -0.533 0.000 0.991 100 F HN -0.093 nan 8.300 nan 0.000 0.474 101 L N 0.223 121.342 121.223 -0.172 0.000 2.079 101 L HA -0.186 4.155 4.340 0.001 0.000 0.210 101 L C 2.016 178.777 176.870 -0.182 0.000 1.081 101 L CA 1.985 56.691 54.840 -0.224 0.000 0.752 101 L CB -0.630 41.383 42.059 -0.077 0.000 0.896 101 L HN 0.267 nan 8.230 nan 0.000 0.433 102 I N -2.065 118.444 120.570 -0.102 0.000 2.729 102 I HA -0.093 4.078 4.170 0.001 0.000 0.256 102 I C 1.980 178.059 176.117 -0.064 0.000 1.115 102 I CA 1.134 62.391 61.300 -0.071 0.000 1.446 102 I CB -0.342 37.640 38.000 -0.030 0.000 1.176 102 I HN 0.311 nan 8.210 nan 0.000 0.446 103 T N -2.306 112.226 114.554 -0.037 0.000 3.060 103 T HA 0.293 4.644 4.350 0.001 0.000 0.249 103 T C 1.584 176.275 174.700 -0.015 0.000 1.079 103 T CA 0.504 62.597 62.100 -0.012 0.000 1.013 103 T CB 0.589 69.472 68.868 0.024 0.000 0.975 103 T HN 0.503 nan 8.240 nan 0.000 0.518 104 G N 1.282 110.042 108.800 -0.066 0.000 2.179 104 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 104 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 104 G C 0.126 175.129 174.900 0.171 0.000 0.977 104 G CA 0.257 45.310 45.100 -0.077 0.000 0.641 104 G HN 0.632 nan 8.290 nan 0.000 0.533 105 I N 0.000 120.698 120.570 0.214 0.000 2.984 105 I HA 0.000 4.170 4.170 0.001 0.000 0.288 105 I CA 0.000 61.465 61.300 0.275 0.000 1.566 105 I CB 0.000 38.099 38.000 0.165 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494