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 1m2b_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKHVFVCVQD RPPGHPQGSC AQRGSREVFQ AFMEKIQTDP QLFMTTVITP DATA SEQUENCE TGSMNACMMG PVVVVYPDGV WYGQVKPEDV DEIVEKHLKG GEPVERLVIS DATA SEQUENCE K 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.808 175.800 0.013 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 3 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 4 K N 4.391 124.217 120.400 -0.956 0.000 2.464 4 K HA 0.352 4.670 4.320 -0.002 0.000 0.253 4 K C -1.868 174.137 176.600 -0.991 0.000 0.933 4 K CA -0.971 54.828 56.287 -0.814 0.000 0.801 4 K CB 2.607 34.875 32.500 -0.387 0.000 1.271 4 K HN 0.815 nan 8.250 nan 0.000 0.430 5 H N 1.499 120.132 119.070 -0.729 0.000 2.708 5 H HA 0.356 4.911 4.556 -0.002 0.000 0.320 5 H C -1.276 173.787 175.328 -0.442 0.000 0.991 5 H CA -0.902 54.829 56.048 -0.528 0.000 1.243 5 H CB 1.070 30.715 29.762 -0.195 0.000 1.446 5 H HN 0.153 nan 8.280 nan 0.000 0.502 6 V N 6.644 126.354 119.914 -0.341 0.000 2.398 6 V HA 0.236 4.355 4.120 -0.002 0.000 0.286 6 V C -0.610 175.172 176.094 -0.520 0.000 1.026 6 V CA -0.464 61.583 62.300 -0.423 0.000 0.868 6 V CB 0.824 32.299 31.823 -0.580 0.000 0.982 6 V HN 0.588 nan 8.190 nan 0.000 0.443 7 F N 3.618 123.437 119.950 -0.220 0.000 2.426 7 F HA 0.616 5.143 4.527 -0.000 0.000 0.348 7 F C 0.028 175.729 175.800 -0.165 0.000 1.124 7 F CA -0.761 57.135 58.000 -0.172 0.000 1.008 7 F CB 1.935 40.808 39.000 -0.212 0.000 1.139 7 F HN 0.176 nan 8.300 nan 0.000 0.452 8 V N 3.155 123.106 119.914 0.061 0.000 2.378 8 V HA 0.185 4.304 4.120 -0.002 0.000 0.288 8 V C -0.235 175.878 176.094 0.031 0.000 1.016 8 V CA -1.101 61.241 62.300 0.069 0.000 0.840 8 V CB 1.540 33.482 31.823 0.198 0.000 0.994 8 V HN 0.948 nan 8.190 nan 0.000 0.431 9 C N 6.462 125.782 119.300 0.034 0.000 2.648 9 C HA 0.393 4.851 4.460 -0.002 0.000 0.415 9 C C 1.390 176.378 174.990 -0.004 0.000 1.366 9 C CA 0.345 59.368 59.018 0.010 0.000 1.756 9 C CB -0.303 27.457 27.740 0.033 0.000 2.549 9 C HN 0.936 nan 8.230 nan 0.000 0.597 10 V N 3.665 123.545 119.914 -0.057 0.000 3.085 10 V HA 0.273 4.392 4.120 -0.002 0.000 0.345 10 V C 0.366 176.431 176.094 -0.047 0.000 1.397 10 V CA -0.087 62.175 62.300 -0.063 0.000 1.165 10 V CB -0.885 30.842 31.823 -0.161 0.000 1.153 10 V HN 0.915 nan 8.190 nan 0.000 0.495 11 Q N 1.857 121.636 119.800 -0.035 0.000 2.315 11 Q HA 0.191 4.530 4.340 -0.002 0.000 0.289 11 Q C -0.405 175.576 176.000 -0.032 0.000 1.044 11 Q CA 0.941 56.721 55.803 -0.038 0.000 0.920 11 Q CB 0.621 29.337 28.738 -0.037 0.000 1.214 11 Q HN 0.686 nan 8.270 nan 0.000 0.392 12 D N 2.474 122.851 120.400 -0.039 0.000 2.269 12 D HA 0.519 5.158 4.640 -0.002 0.000 0.244 12 D C -0.934 175.330 176.300 -0.060 0.000 0.992 12 D CA -0.421 53.559 54.000 -0.033 0.000 0.894 12 D CB 0.869 41.657 40.800 -0.020 0.000 1.248 12 D HN 0.534 nan 8.370 nan 0.000 0.468 13 R N 1.998 122.464 120.500 -0.056 0.000 2.740 13 R HA 0.461 4.800 4.340 -0.002 0.000 0.273 13 R C -2.392 173.896 176.300 -0.019 0.000 0.998 13 R CA -1.588 54.461 56.100 -0.085 0.000 0.900 13 R CB 1.402 31.583 30.300 -0.199 0.000 1.223 13 R HN 0.316 nan 8.270 nan 0.000 0.466 14 P HA 0.122 nan 4.420 nan 0.000 0.270 14 P C -1.926 175.407 177.300 0.054 0.000 1.223 14 P CA -0.994 62.122 63.100 0.027 0.000 0.785 14 P CB 0.281 31.999 31.700 0.031 0.000 0.923 15 P HA -0.111 nan 4.420 nan 0.000 0.219 15 P C 1.396 178.732 177.300 0.060 0.000 1.146 15 P CA 1.545 64.675 63.100 0.049 0.000 0.808 15 P CB -0.247 31.473 31.700 0.033 0.000 0.779 16 G N -1.820 107.018 108.800 0.063 0.000 2.534 16 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 16 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 16 G C 0.306 175.250 174.900 0.072 0.000 1.128 16 G CA 0.055 45.187 45.100 0.054 0.000 0.784 16 G HN 0.340 nan 8.290 nan 0.000 0.542 17 H N 1.471 120.547 119.070 0.010 0.000 3.046 17 H HA 0.217 4.772 4.556 -0.002 0.000 0.303 17 H C -1.078 174.256 175.328 0.011 0.000 1.002 17 H CA -1.203 54.851 56.048 0.010 0.000 1.460 17 H CB 1.507 31.276 29.762 0.012 0.000 1.493 17 H HN -0.044 nan 8.280 nan 0.000 0.559 18 P HA -0.159 nan 4.420 nan 0.000 0.215 18 P C 0.788 178.035 177.300 -0.087 0.000 1.153 18 P CA 1.220 64.218 63.100 -0.171 0.000 0.853 18 P CB 0.318 31.899 31.700 -0.199 0.000 0.788 19 Q N -0.825 118.918 119.800 -0.096 0.000 2.488 19 Q HA 0.213 4.552 4.340 -0.002 0.000 0.211 19 Q C 1.353 177.457 176.000 0.172 0.000 0.967 19 Q CA 0.796 56.644 55.803 0.075 0.000 0.926 19 Q CB -0.853 27.966 28.738 0.135 0.000 0.992 19 Q HN 0.232 nan 8.270 nan 0.000 0.506 20 G N 0.543 109.482 108.800 0.232 0.000 2.564 20 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.273 20 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.273 20 G C -0.133 174.849 174.900 0.137 0.000 1.242 20 G CA 0.092 45.291 45.100 0.165 0.000 0.951 20 G HN 0.886 nan 8.290 nan 0.000 0.564 21 S N -3.221 112.522 115.700 0.072 0.000 2.587 21 S HA 0.506 4.975 4.470 -0.002 0.000 0.269 21 S C 0.660 175.286 174.600 0.043 0.000 1.154 21 S CA 0.325 58.546 58.200 0.036 0.000 0.824 21 S CB 1.212 64.407 63.200 -0.008 0.000 1.118 21 S HN 1.532 nan 8.310 nan 0.000 0.462 22 C N 1.004 120.328 119.300 0.040 0.000 2.440 22 C HA 0.147 4.606 4.460 -0.002 0.000 0.278 22 C C 3.124 178.141 174.990 0.045 0.000 1.295 22 C CA 1.310 60.359 59.018 0.051 0.000 1.738 22 C CB -1.837 25.937 27.740 0.056 0.000 1.987 22 C HN 0.992 nan 8.230 nan 0.000 0.492 23 A N 0.228 123.065 122.820 0.029 0.000 1.933 23 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 23 A C 2.240 179.843 177.584 0.033 0.000 1.175 23 A CA 1.865 53.919 52.037 0.029 0.000 0.628 23 A CB -0.786 18.222 19.000 0.013 0.000 0.814 23 A HN 0.754 nan 8.150 nan 0.000 0.444 24 Q N -0.332 119.487 119.800 0.030 0.000 2.291 24 Q HA -0.087 4.252 4.340 -0.002 0.000 0.205 24 Q C 1.385 177.407 176.000 0.036 0.000 0.970 24 Q CA 1.058 56.880 55.803 0.032 0.000 0.876 24 Q CB -0.063 28.695 28.738 0.033 0.000 0.935 24 Q HN 0.661 nan 8.270 nan 0.000 0.455 25 R N -0.910 119.615 120.500 0.042 0.000 2.388 25 R HA 0.159 4.498 4.340 -0.002 0.000 0.247 25 R C 0.587 176.915 176.300 0.046 0.000 0.931 25 R CA 0.492 56.618 56.100 0.044 0.000 1.082 25 R CB 0.692 31.022 30.300 0.051 0.000 1.135 25 R HN 0.441 nan 8.270 nan 0.000 0.525 26 G N 0.611 109.439 108.800 0.046 0.000 2.163 26 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.213 26 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.213 26 G C 0.856 175.795 174.900 0.065 0.000 0.991 26 G CA 0.420 45.549 45.100 0.048 0.000 0.653 26 G HN 0.400 nan 8.290 nan 0.000 0.518 27 S N -0.161 115.584 115.700 0.075 0.000 2.461 27 S HA 0.073 4.542 4.470 -0.002 0.000 0.228 27 S C 2.061 176.745 174.600 0.140 0.000 1.005 27 S CA 1.133 59.396 58.200 0.105 0.000 0.942 27 S CB -0.190 63.067 63.200 0.095 0.000 0.776 27 S HN 0.591 nan 8.310 nan 0.000 0.514 28 R N 1.046 121.614 120.500 0.114 0.000 2.092 28 R HA -0.003 4.336 4.340 -0.002 0.000 0.231 28 R C 2.085 178.495 176.300 0.183 0.000 1.119 28 R CA 1.587 57.783 56.100 0.159 0.000 0.970 28 R CB -0.282 30.081 30.300 0.105 0.000 0.864 28 R HN 0.461 nan 8.270 nan 0.000 0.440 29 E N 0.162 120.430 120.200 0.113 0.000 2.150 29 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 29 E C 1.969 178.611 176.600 0.071 0.000 0.985 29 E CA 0.761 57.206 56.400 0.074 0.000 0.814 29 E CB -0.085 29.638 29.700 0.039 0.000 0.752 29 E HN 0.039 nan 8.360 nan 0.000 0.466 30 V N 0.748 120.729 119.914 0.112 0.000 2.295 30 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 30 V C 1.957 178.207 176.094 0.260 0.000 1.049 30 V CA 1.801 64.182 62.300 0.136 0.000 1.024 30 V CB -0.518 31.413 31.823 0.179 0.000 0.648 30 V HN 0.251 nan 8.190 nan 0.000 0.447 31 F N 1.157 121.203 119.950 0.159 0.000 2.095 31 F HA -0.250 4.277 4.527 0.000 0.000 0.298 31 F C 2.515 178.400 175.800 0.140 0.000 1.104 31 F CA 2.114 60.216 58.000 0.170 0.000 1.232 31 F CB -0.513 38.542 39.000 0.093 0.000 0.987 31 F HN 0.165 nan 8.300 nan 0.000 0.475 32 Q N 0.165 119.932 119.800 -0.056 0.000 2.096 32 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 32 Q C 2.476 178.381 176.000 -0.159 0.000 0.982 32 Q CA 1.726 57.428 55.803 -0.168 0.000 0.850 32 Q CB -0.588 28.141 28.738 -0.016 0.000 0.901 32 Q HN 0.558 nan 8.270 nan 0.000 0.422 33 A N 0.348 123.103 122.820 -0.108 0.000 1.877 33 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 33 A C 1.829 179.302 177.584 -0.186 0.000 1.186 33 A CA 1.194 53.134 52.037 -0.162 0.000 0.620 33 A CB -0.868 18.008 19.000 -0.207 0.000 0.822 33 A HN 0.339 nan 8.150 nan 0.000 0.443 34 F N -0.589 119.267 119.950 -0.157 0.000 2.095 34 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 34 F C 2.702 178.380 175.800 -0.204 0.000 1.104 34 F CA 1.509 59.413 58.000 -0.160 0.000 1.232 34 F CB -0.252 38.667 39.000 -0.134 0.000 0.987 34 F HN 0.104 nan 8.300 nan 0.000 0.475 35 M N -0.133 119.379 119.600 -0.148 0.000 2.108 35 M HA -0.250 4.229 4.480 -0.002 0.000 0.261 35 M C 2.212 178.446 176.300 -0.110 0.000 1.066 35 M CA 1.676 56.855 55.300 -0.203 0.000 1.107 35 M CB -1.268 31.083 32.600 -0.414 0.000 1.356 35 M HN 0.252 nan 8.290 nan 0.000 0.406 36 E N 0.191 120.319 120.200 -0.120 0.000 2.072 36 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 36 E C 1.982 178.531 176.600 -0.086 0.000 0.985 36 E CA 1.014 57.354 56.400 -0.100 0.000 0.801 36 E CB 0.257 29.898 29.700 -0.100 0.000 0.750 36 E HN 0.223 nan 8.360 nan 0.000 0.452 37 K N 0.349 120.703 120.400 -0.078 0.000 2.026 37 K HA -0.131 4.187 4.320 -0.002 0.000 0.208 37 K C 2.119 178.706 176.600 -0.022 0.000 1.048 37 K CA 0.868 57.118 56.287 -0.062 0.000 0.929 37 K CB -0.351 32.104 32.500 -0.076 0.000 0.713 37 K HN 0.217 nan 8.250 nan 0.000 0.439 38 I N 1.916 122.499 120.570 0.022 0.000 2.315 38 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 38 I C 2.146 178.323 176.117 0.101 0.000 1.117 38 I CA 1.313 62.663 61.300 0.083 0.000 1.404 38 I CB -0.521 37.539 38.000 0.100 0.000 1.071 38 I HN 0.182 nan 8.210 nan 0.000 0.419 39 Q N -0.565 119.233 119.800 -0.004 0.000 2.435 39 Q HA -0.056 4.283 4.340 -0.002 0.000 0.207 39 Q C 1.400 177.151 176.000 -0.415 0.000 0.956 39 Q CA 1.473 57.127 55.803 -0.248 0.000 0.917 39 Q CB -0.070 28.567 28.738 -0.169 0.000 0.997 39 Q HN 0.634 nan 8.270 nan 0.000 0.497 40 T N -3.498 110.926 114.554 -0.218 0.000 3.085 40 T HA 0.112 4.461 4.350 -0.002 0.000 0.264 40 T C -0.038 174.587 174.700 -0.125 0.000 1.019 40 T CA -0.417 61.570 62.100 -0.188 0.000 0.910 40 T CB 0.439 69.228 68.868 -0.131 0.000 1.059 40 T HN -0.139 nan 8.240 nan 0.000 0.542 41 D N 2.372 122.722 120.400 -0.084 0.000 2.461 41 D HA 0.344 4.983 4.640 -0.002 0.000 0.240 41 D C -1.923 174.390 176.300 0.022 0.000 1.094 41 D CA -2.338 51.648 54.000 -0.023 0.000 0.868 41 D CB 2.371 43.172 40.800 0.001 0.000 1.062 41 D HN -0.047 nan 8.370 nan 0.000 0.530 42 P HA -0.120 nan 4.420 nan 0.000 0.222 42 P C 1.045 178.400 177.300 0.092 0.000 1.147 42 P CA 0.935 64.071 63.100 0.060 0.000 0.790 42 P CB 0.228 31.946 31.700 0.030 0.000 0.780 43 Q N -1.185 118.653 119.800 0.063 0.000 2.360 43 Q HA 0.123 4.462 4.340 -0.002 0.000 0.202 43 Q C 1.537 177.578 176.000 0.068 0.000 0.915 43 Q CA 0.459 56.298 55.803 0.061 0.000 0.943 43 Q CB -0.385 28.377 28.738 0.040 0.000 1.064 43 Q HN 0.315 nan 8.270 nan 0.000 0.511 44 L N -0.908 120.368 121.223 0.088 0.000 2.575 44 L HA 0.151 4.490 4.340 -0.002 0.000 0.228 44 L C 1.782 178.732 176.870 0.133 0.000 1.075 44 L CA -0.067 54.823 54.840 0.083 0.000 0.867 44 L CB -0.099 42.000 42.059 0.067 0.000 1.097 44 L HN 0.030 nan 8.230 nan 0.000 0.485 45 F N 1.044 120.987 119.950 -0.011 0.000 2.202 45 F HA -0.179 4.346 4.527 -0.003 0.000 0.301 45 F C 2.045 177.843 175.800 -0.002 0.000 1.082 45 F CA 1.576 59.569 58.000 -0.012 0.000 1.313 45 F CB -0.082 38.911 39.000 -0.013 0.000 1.024 45 F HN 0.021 nan 8.300 nan 0.000 0.495 46 M N -1.108 118.476 119.600 -0.027 0.000 2.502 46 M HA 0.056 4.534 4.480 -0.002 0.000 0.243 46 M C 1.152 177.432 176.300 -0.033 0.000 1.130 46 M CA 1.041 56.278 55.300 -0.106 0.000 1.055 46 M CB 0.125 32.709 32.600 -0.027 0.000 1.457 46 M HN 0.173 nan 8.290 nan 0.000 0.488 47 T N -4.147 110.417 114.554 0.016 0.000 3.058 47 T HA 0.246 4.595 4.350 -0.002 0.000 0.278 47 T C 0.313 175.037 174.700 0.040 0.000 0.974 47 T CA -0.271 61.877 62.100 0.079 0.000 0.893 47 T CB 0.229 69.135 68.868 0.063 0.000 1.138 47 T HN 0.005 nan 8.240 nan 0.000 0.529 48 T N 1.589 116.124 114.554 -0.033 0.000 2.916 48 T HA 0.675 5.024 4.350 -0.002 0.000 0.298 48 T C -1.089 173.525 174.700 -0.143 0.000 1.031 48 T CA -0.568 61.441 62.100 -0.152 0.000 0.993 48 T CB 2.353 71.160 68.868 -0.103 0.000 1.045 48 T HN 0.069 nan 8.240 nan 0.000 0.454 49 V N 3.938 123.694 119.914 -0.262 0.000 2.604 49 V HA 0.560 4.678 4.120 -0.002 0.000 0.305 49 V C -0.797 175.144 176.094 -0.257 0.000 1.043 49 V CA -0.942 61.190 62.300 -0.280 0.000 0.888 49 V CB 1.783 33.310 31.823 -0.493 0.000 0.995 49 V HN 0.730 nan 8.190 nan 0.000 0.429 50 I N 3.359 123.843 120.570 -0.144 0.000 2.389 50 I HA 0.513 4.682 4.170 -0.002 0.000 0.288 50 I C 0.005 176.167 176.117 0.074 0.000 0.999 50 I CA -0.149 61.097 61.300 -0.090 0.000 1.129 50 I CB 1.542 39.502 38.000 -0.068 0.000 1.288 50 I HN 0.546 nan 8.210 nan 0.000 0.444 51 T N 7.832 122.394 114.554 0.013 0.000 2.841 51 T HA 0.463 4.811 4.350 -0.002 0.000 0.285 51 T C -2.615 172.118 174.700 0.055 0.000 0.991 51 T CA -1.301 60.840 62.100 0.069 0.000 0.966 51 T CB 2.370 71.222 68.868 -0.026 0.000 0.962 51 T HN 0.357 nan 8.240 nan 0.000 0.438 52 P HA 0.388 nan 4.420 nan 0.000 0.284 52 P C -0.576 176.640 177.300 -0.139 0.000 1.253 52 P CA -0.331 62.519 63.100 -0.418 0.000 0.800 52 P CB 1.055 32.147 31.700 -1.013 0.000 0.961 53 T N -0.911 113.588 114.554 -0.091 0.000 2.901 53 T HA 0.707 5.056 4.350 -0.002 0.000 0.293 53 T C 0.385 175.056 174.700 -0.048 0.000 1.084 53 T CA -0.794 61.291 62.100 -0.024 0.000 1.008 53 T CB 1.288 70.169 68.868 0.022 0.000 1.170 53 T HN 0.383 nan 8.240 nan 0.000 0.509 54 G N 0.188 108.968 108.800 -0.034 0.000 2.621 54 G HA2 0.435 4.394 3.960 -0.002 0.000 0.271 54 G HA3 0.435 4.394 3.960 -0.002 0.000 0.271 54 G C 0.098 174.989 174.900 -0.015 0.000 1.236 54 G CA -0.568 44.514 45.100 -0.030 0.000 0.958 54 G HN 0.970 nan 8.290 nan 0.000 0.512 55 S N -1.043 114.652 115.700 -0.008 0.000 2.558 55 S HA 0.028 4.497 4.470 -0.002 0.000 0.293 55 S C 1.119 175.744 174.600 0.042 0.000 1.292 55 S CA 0.124 58.334 58.200 0.018 0.000 1.063 55 S CB -0.033 63.174 63.200 0.011 0.000 0.831 55 S HN 0.374 nan 8.310 nan 0.000 0.499 56 M N 3.846 123.497 119.600 0.085 0.000 2.560 56 M HA 0.249 4.727 4.480 -0.002 0.000 0.297 56 M C 0.216 176.656 176.300 0.233 0.000 1.201 56 M CA 0.058 55.452 55.300 0.157 0.000 0.973 56 M CB -0.621 32.070 32.600 0.152 0.000 1.401 56 M HN 0.828 nan 8.290 nan 0.000 0.497 57 N N 0.820 119.609 118.700 0.148 0.000 2.758 57 N HA -0.170 4.568 4.740 -0.002 0.000 0.248 57 N C -0.096 175.473 175.510 0.098 0.000 1.076 57 N CA 0.333 53.445 53.050 0.103 0.000 0.696 57 N CB -0.667 37.864 38.487 0.073 0.000 0.979 57 N HN 0.531 nan 8.380 nan 0.000 0.550 58 A N -0.927 121.979 122.820 0.142 0.000 2.674 58 A HA 0.381 4.699 4.320 -0.002 0.000 0.286 58 A C 1.414 179.067 177.584 0.114 0.000 0.980 58 A CA -0.368 51.742 52.037 0.121 0.000 1.028 58 A CB -0.191 18.917 19.000 0.180 0.000 1.199 58 A HN 0.533 nan 8.150 nan 0.000 0.499 59 C N -0.664 118.698 119.300 0.102 0.000 2.413 59 C HA -0.148 4.311 4.460 -0.002 0.000 0.277 59 C C 2.533 177.576 174.990 0.088 0.000 1.265 59 C CA 0.822 59.900 59.018 0.100 0.000 1.752 59 C CB -0.862 26.946 27.740 0.114 0.000 1.998 59 C HN 0.657 nan 8.230 nan 0.000 0.489 60 M N -0.418 119.226 119.600 0.074 0.000 2.549 60 M HA 0.030 4.509 4.480 -0.002 0.000 0.260 60 M C 1.515 177.853 176.300 0.063 0.000 1.076 60 M CA 1.105 56.441 55.300 0.060 0.000 1.090 60 M CB -0.744 31.881 32.600 0.042 0.000 1.418 60 M HN 0.288 nan 8.290 nan 0.000 0.486 61 M N -0.344 119.301 119.600 0.076 0.000 2.453 61 M HA 0.248 4.727 4.480 -0.002 0.000 0.239 61 M C 0.885 177.248 176.300 0.104 0.000 1.151 61 M CA -0.283 55.069 55.300 0.087 0.000 0.989 61 M CB -1.110 31.549 32.600 0.098 0.000 1.548 61 M HN 0.021 nan 8.290 nan 0.000 0.479 62 G N 1.375 110.233 108.800 0.096 0.000 2.634 62 G HA2 0.350 4.309 3.960 -0.002 0.000 0.255 62 G HA3 0.350 4.309 3.960 -0.002 0.000 0.255 62 G C -2.655 172.299 174.900 0.089 0.000 1.205 62 G CA -0.816 44.344 45.100 0.100 0.000 0.884 62 G HN 0.151 nan 8.290 nan 0.000 0.549 63 P HA 0.178 nan 4.420 nan 0.000 0.267 63 P C -0.311 177.069 177.300 0.134 0.000 1.205 63 P CA -0.244 62.920 63.100 0.106 0.000 0.765 63 P CB 1.053 32.817 31.700 0.107 0.000 0.828 64 V N 5.378 125.372 119.914 0.134 0.000 2.432 64 V HA 0.273 4.391 4.120 -0.002 0.000 0.275 64 V C 0.299 176.461 176.094 0.114 0.000 1.043 64 V CA -0.250 62.142 62.300 0.154 0.000 0.925 64 V CB 1.555 33.481 31.823 0.170 0.000 0.985 64 V HN 0.233 nan 8.190 nan 0.000 0.466 65 V N 5.610 125.605 119.914 0.134 0.000 2.577 65 V HA 0.537 4.655 4.120 -0.002 0.000 0.303 65 V C -0.444 175.628 176.094 -0.037 0.000 1.042 65 V CA -0.568 61.779 62.300 0.078 0.000 0.872 65 V CB 2.147 34.080 31.823 0.184 0.000 0.998 65 V HN 0.595 nan 8.190 nan 0.000 0.423 66 V N 5.051 124.818 119.914 -0.245 0.000 2.540 66 V HA 0.558 4.676 4.120 -0.002 0.000 0.302 66 V C -0.386 175.474 176.094 -0.389 0.000 1.035 66 V CA -0.700 61.255 62.300 -0.575 0.000 0.873 66 V CB 2.103 33.242 31.823 -1.141 0.000 0.992 66 V HN 0.593 nan 8.190 nan 0.000 0.428 67 V N 5.251 124.904 119.914 -0.436 0.000 2.384 67 V HA 0.500 4.619 4.120 -0.002 0.000 0.287 67 V C -0.883 174.983 176.094 -0.379 0.000 1.020 67 V CA -0.621 61.501 62.300 -0.296 0.000 0.850 67 V CB 1.094 32.808 31.823 -0.182 0.000 0.987 67 V HN 0.748 nan 8.190 nan 0.000 0.436 68 Y N 5.575 125.875 120.300 0.000 0.000 2.528 68 Y HA 0.439 4.988 4.550 -0.002 0.000 0.335 68 Y C -1.427 174.488 175.900 0.025 0.000 1.093 68 Y CA -2.259 55.872 58.100 0.052 0.000 1.134 68 Y CB 2.470 41.005 38.460 0.125 0.000 1.253 68 Y HN 0.407 nan 8.280 nan 0.000 0.478 69 P HA -0.012 nan 4.420 nan 0.000 0.245 69 P C -0.069 177.419 177.300 0.313 0.000 1.212 69 P CA 0.782 64.098 63.100 0.361 0.000 0.774 69 P CB 0.262 32.110 31.700 0.247 0.000 0.999 70 D N 0.994 121.509 120.400 0.191 0.000 2.158 70 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 70 D C 1.683 178.050 176.300 0.111 0.000 0.995 70 D CA 1.854 55.936 54.000 0.137 0.000 0.846 70 D CB -0.997 39.891 40.800 0.148 0.000 0.941 70 D HN 0.240 nan 8.370 nan 0.000 0.456 71 G N -0.476 108.334 108.800 0.016 0.000 2.182 71 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.248 71 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.248 71 G C 0.024 174.912 174.900 -0.020 0.000 1.042 71 G CA 0.171 45.248 45.100 -0.038 0.000 0.775 71 G HN 0.337 nan 8.290 nan 0.000 0.501 72 V N 0.237 120.055 119.914 -0.160 0.000 2.406 72 V HA 0.564 4.683 4.120 -0.002 0.000 0.272 72 V C 0.159 176.083 176.094 -0.284 0.000 1.043 72 V CA -0.475 61.726 62.300 -0.165 0.000 0.915 72 V CB 0.601 32.297 31.823 -0.210 0.000 0.988 72 V HN 0.311 nan 8.190 nan 0.000 0.466 73 W N 4.794 125.890 121.300 -0.340 0.000 2.349 73 W HA 0.594 5.254 4.660 -0.001 0.000 0.309 73 W C -0.363 176.003 176.519 -0.255 0.000 1.083 73 W CA -0.793 56.412 57.345 -0.233 0.000 1.224 73 W CB 0.481 29.869 29.460 -0.120 0.000 1.256 73 W HN 0.463 nan 8.180 nan 0.000 0.461 74 Y N 1.705 122.109 120.300 0.174 0.000 2.387 74 Y HA 0.738 5.286 4.550 -0.002 0.000 0.336 74 Y C 0.923 176.914 175.900 0.151 0.000 1.067 74 Y CA -0.915 57.272 58.100 0.144 0.000 1.114 74 Y CB 1.870 40.403 38.460 0.120 0.000 1.208 74 Y HN 0.487 nan 8.280 nan 0.000 0.458 75 G N -0.002 108.980 108.800 0.303 0.000 2.569 75 G HA2 0.449 4.408 3.960 -0.002 0.000 0.300 75 G HA3 0.449 4.408 3.960 -0.002 0.000 0.300 75 G C -1.044 173.952 174.900 0.160 0.000 1.269 75 G CA -0.969 44.256 45.100 0.208 0.000 0.959 75 G HN 0.750 nan 8.290 nan 0.000 0.478 76 Q N -1.944 117.929 119.800 0.121 0.000 2.494 76 Q HA -0.174 4.164 4.340 -0.002 0.000 0.272 76 Q C 0.112 176.156 176.000 0.073 0.000 1.145 76 Q CA 0.264 56.119 55.803 0.087 0.000 0.943 76 Q CB -1.808 26.974 28.738 0.072 0.000 1.338 76 Q HN 0.349 nan 8.270 nan 0.000 0.492 77 V N 1.380 121.346 119.914 0.086 0.000 2.521 77 V HA 0.069 4.188 4.120 -0.002 0.000 0.286 77 V C 0.793 176.908 176.094 0.035 0.000 1.034 77 V CA 0.450 62.780 62.300 0.051 0.000 1.045 77 V CB 0.962 32.831 31.823 0.077 0.000 0.974 77 V HN 0.124 nan 8.190 nan 0.000 0.480 78 K N 5.884 126.284 120.400 0.001 0.000 2.087 78 K HA 0.343 4.662 4.320 -0.002 0.000 0.255 78 K C -1.729 174.846 176.600 -0.041 0.000 0.988 78 K CA -1.658 54.623 56.287 -0.009 0.000 0.915 78 K CB 0.928 33.418 32.500 -0.016 0.000 1.043 78 K HN 0.245 nan 8.250 nan 0.000 0.457 79 P HA -0.228 nan 4.420 nan 0.000 0.216 79 P C 0.439 177.669 177.300 -0.117 0.000 1.150 79 P CA 1.363 64.416 63.100 -0.078 0.000 0.843 79 P CB 0.212 31.884 31.700 -0.047 0.000 0.787 80 E N -0.765 119.383 120.200 -0.086 0.000 2.409 80 E HA -0.124 4.225 4.350 -0.002 0.000 0.198 80 E C 1.007 177.543 176.600 -0.108 0.000 1.024 80 E CA 0.839 57.186 56.400 -0.088 0.000 0.861 80 E CB -1.032 28.632 29.700 -0.059 0.000 0.788 80 E HN 0.382 nan 8.360 nan 0.000 0.521 81 D N 0.470 120.797 120.400 -0.122 0.000 2.348 81 D HA 0.015 4.653 4.640 -0.002 0.000 0.211 81 D C 1.835 178.003 176.300 -0.220 0.000 0.998 81 D CA 0.115 54.032 54.000 -0.139 0.000 0.873 81 D CB 0.434 41.164 40.800 -0.116 0.000 0.925 81 D HN 0.018 nan 8.370 nan 0.000 0.524 82 V N 1.696 121.420 119.914 -0.317 0.000 2.343 82 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 82 V C 1.914 177.761 176.094 -0.411 0.000 1.051 82 V CA 1.627 63.580 62.300 -0.579 0.000 1.036 82 V CB -0.289 31.034 31.823 -0.832 0.000 0.654 82 V HN 0.091 nan 8.190 nan 0.000 0.451 83 D N -0.313 119.928 120.400 -0.264 0.000 2.123 83 D HA -0.213 4.426 4.640 -0.002 0.000 0.196 83 D C 2.143 178.373 176.300 -0.116 0.000 0.992 83 D CA 1.544 55.442 54.000 -0.170 0.000 0.833 83 D CB -0.166 40.562 40.800 -0.121 0.000 0.954 83 D HN 0.600 nan 8.370 nan 0.000 0.455 84 E N 0.298 120.433 120.200 -0.108 0.000 2.077 84 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 84 E C 2.305 178.881 176.600 -0.039 0.000 0.989 84 E CA 0.564 56.926 56.400 -0.063 0.000 0.800 84 E CB -0.038 29.627 29.700 -0.059 0.000 0.746 84 E HN 0.243 nan 8.360 nan 0.000 0.452 85 I N 0.270 120.790 120.570 -0.084 0.000 2.226 85 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 85 I C 2.359 178.521 176.117 0.075 0.000 1.100 85 I CA 0.587 61.884 61.300 -0.006 0.000 1.374 85 I CB -0.149 37.811 38.000 -0.066 0.000 1.057 85 I HN 0.055 nan 8.210 nan 0.000 0.413 86 V N 0.603 120.527 119.914 0.017 0.000 2.295 86 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 86 V C 2.535 178.650 176.094 0.035 0.000 1.049 86 V CA 1.795 64.119 62.300 0.040 0.000 1.024 86 V CB -0.555 31.257 31.823 -0.019 0.000 0.648 86 V HN 0.392 nan 8.190 nan 0.000 0.447 87 E N -0.068 120.141 120.200 0.015 0.000 2.046 87 E HA -0.125 4.223 4.350 -0.002 0.000 0.190 87 E C 2.299 178.929 176.600 0.051 0.000 0.982 87 E CA 0.918 57.332 56.400 0.023 0.000 0.800 87 E CB -0.252 29.450 29.700 0.002 0.000 0.756 87 E HN 0.435 nan 8.360 nan 0.000 0.449 88 K N -0.255 120.186 120.400 0.068 0.000 2.116 88 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 88 K C 2.124 178.821 176.600 0.161 0.000 1.052 88 K CA 0.974 57.315 56.287 0.090 0.000 0.952 88 K CB -0.335 32.211 32.500 0.077 0.000 0.729 88 K HN 0.391 nan 8.250 nan 0.000 0.446 89 H N -0.055 119.055 119.070 0.067 0.000 2.334 89 H HA 0.185 4.740 4.556 -0.003 0.000 0.315 89 H C 2.092 177.461 175.328 0.069 0.000 1.056 89 H CA 0.353 56.456 56.048 0.092 0.000 1.418 89 H CB 0.316 30.179 29.762 0.170 0.000 1.464 89 H HN -0.117 nan 8.280 nan 0.000 0.587 90 L N 0.764 122.016 121.223 0.048 0.000 2.079 90 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 90 L C 2.327 179.204 176.870 0.013 0.000 1.081 90 L CA 1.457 56.261 54.840 -0.060 0.000 0.752 90 L CB -0.265 41.763 42.059 -0.052 0.000 0.896 90 L HN 0.321 nan 8.230 nan 0.000 0.433 91 K N -0.198 120.230 120.400 0.046 0.000 2.063 91 K HA 0.053 4.371 4.320 -0.002 0.000 0.204 91 K C 2.120 178.759 176.600 0.064 0.000 1.039 91 K CA 0.945 57.259 56.287 0.046 0.000 0.957 91 K CB -0.407 32.114 32.500 0.036 0.000 0.764 91 K HN 0.249 nan 8.250 nan 0.000 0.447 92 G N 0.192 109.040 108.800 0.078 0.000 2.534 92 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.217 92 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.217 92 G C 0.951 175.904 174.900 0.089 0.000 1.128 92 G CA 0.695 45.839 45.100 0.074 0.000 0.784 92 G HN 0.460 nan 8.290 nan 0.000 0.542 93 G N -0.568 108.316 108.800 0.140 0.000 2.148 93 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 93 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 93 G C -0.023 174.929 174.900 0.087 0.000 0.981 93 G CA 0.320 45.509 45.100 0.149 0.000 0.670 93 G HN 0.540 nan 8.290 nan 0.000 0.528 94 E N 0.949 121.187 120.200 0.062 0.000 2.141 94 E HA 0.342 4.691 4.350 -0.002 0.000 0.259 94 E C -2.615 173.925 176.600 -0.101 0.000 0.883 94 E CA -2.061 54.325 56.400 -0.024 0.000 0.744 94 E CB 1.889 31.596 29.700 0.012 0.000 1.150 94 E HN 0.123 nan 8.360 nan 0.000 0.420 95 P HA -0.087 nan 4.420 nan 0.000 0.265 95 P C -0.235 177.079 177.300 0.023 0.000 1.187 95 P CA -0.059 62.846 63.100 -0.326 0.000 0.766 95 P CB 0.504 31.971 31.700 -0.388 0.000 0.820 96 V N 3.890 123.928 119.914 0.207 0.000 2.304 96 V HA -0.074 4.044 4.120 -0.002 0.000 0.239 96 V C 1.872 178.098 176.094 0.219 0.000 1.201 96 V CA 0.697 63.111 62.300 0.191 0.000 1.254 96 V CB -1.243 30.652 31.823 0.120 0.000 1.335 96 V HN 0.707 nan 8.190 nan 0.000 0.491 97 E N 4.491 124.755 120.200 0.108 0.000 2.114 97 E HA -0.297 4.051 4.350 -0.002 0.000 0.199 97 E C 2.235 178.893 176.600 0.095 0.000 1.008 97 E CA 1.884 58.331 56.400 0.078 0.000 0.810 97 E CB -0.010 29.713 29.700 0.038 0.000 0.739 97 E HN 0.684 nan 8.360 nan 0.000 0.456 98 R N 0.122 120.675 120.500 0.088 0.000 2.139 98 R HA -0.145 4.194 4.340 -0.002 0.000 0.243 98 R C 1.954 178.318 176.300 0.108 0.000 1.145 98 R CA 1.572 57.718 56.100 0.076 0.000 0.976 98 R CB -0.111 30.222 30.300 0.054 0.000 0.866 98 R HN 0.311 nan 8.270 nan 0.000 0.449 99 L N 0.518 121.847 121.223 0.177 0.000 2.616 99 L HA 0.210 4.549 4.340 -0.002 0.000 0.229 99 L C -0.027 177.052 176.870 0.348 0.000 1.110 99 L CA -0.470 54.517 54.840 0.245 0.000 0.884 99 L CB 1.075 43.259 42.059 0.209 0.000 1.115 99 L HN -0.089 nan 8.230 nan 0.000 0.481 100 V N 2.172 122.235 119.914 0.250 0.000 2.585 100 V HA -0.048 4.070 4.120 -0.002 0.000 0.296 100 V C 1.324 177.464 176.094 0.077 0.000 1.035 100 V CA 0.457 62.808 62.300 0.086 0.000 1.084 100 V CB 1.280 33.089 31.823 -0.023 0.000 0.953 100 V HN 0.276 nan 8.190 nan 0.000 0.483 101 I N 1.038 121.653 120.570 0.075 0.000 4.187 101 I HA 0.448 4.616 4.170 -0.002 0.000 0.326 101 I C 0.675 176.788 176.117 -0.007 0.000 1.302 101 I CA 0.289 61.620 61.300 0.051 0.000 1.196 101 I CB 0.812 38.862 38.000 0.083 0.000 1.095 101 I HN 0.535 nan 8.210 nan 0.000 0.411 102 S N 0.473 116.173 115.700 -0.001 0.000 2.552 102 S HA 0.536 5.005 4.470 -0.002 0.000 0.272 102 S C -1.195 173.404 174.600 -0.002 0.000 1.150 102 S CA -0.765 57.396 58.200 -0.065 0.000 0.849 102 S CB 1.813 64.856 63.200 -0.262 0.000 1.113 102 S HN 0.263 nan 8.310 nan 0.000 0.458 103 K N 0.000 120.389 120.400 -0.019 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 103 K CA 0.000 56.297 56.287 0.017 0.000 0.838 103 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543