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 1r5x_1_B DATA FIRST_RESID -1 DATA SEQUENCE TLMKISRGLL KTILEAAKSA HPDEFIALLS GSKDVMDELI FLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XMKVFGTVHS HPSPSCRPSE EDLSLFTRFG KYHIIVCYPY DATA SEQUENCE DENSWKCYNR KGEEVELEVV E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.693 174.700 -0.012 0.000 1.109 -1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 -1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 0 L N 2.762 123.982 121.223 -0.005 0.000 2.281 0 L HA 0.502 4.847 4.340 0.008 0.000 0.285 0 L C 0.601 177.461 176.870 -0.017 0.000 1.074 0 L CA -0.818 54.025 54.840 0.005 0.000 0.817 0 L CB 0.995 43.063 42.059 0.015 0.000 1.168 0 L HN 0.678 nan 8.230 nan 0.000 0.434 1 M N 5.007 124.587 119.600 -0.033 0.000 2.245 1 M HA 0.072 4.556 4.480 0.008 0.000 0.335 1 M C -0.577 175.658 176.300 -0.108 0.000 1.155 1 M CA 1.134 56.344 55.300 -0.151 0.000 1.055 1 M CB 0.030 32.390 32.600 -0.400 0.000 1.670 1 M HN 0.402 nan 8.290 nan 0.000 0.447 2 K N 4.318 124.653 120.400 -0.109 0.000 2.480 2 K HA 0.630 4.955 4.320 0.008 0.000 0.258 2 K C -1.487 175.076 176.600 -0.062 0.000 0.990 2 K CA -0.947 55.310 56.287 -0.050 0.000 0.857 2 K CB 2.296 34.787 32.500 -0.015 0.000 1.384 2 K HN 0.771 nan 8.250 nan 0.000 0.446 3 I N 1.251 121.801 120.570 -0.032 0.000 2.474 3 I HA 0.212 4.387 4.170 0.008 0.000 0.294 3 I C -0.167 175.922 176.117 -0.046 0.000 1.005 3 I CA -0.352 60.913 61.300 -0.059 0.000 1.113 3 I CB 1.723 39.656 38.000 -0.111 0.000 1.289 3 I HN 0.778 nan 8.210 nan 0.000 0.436 4 S N 5.772 121.442 115.700 -0.050 0.000 2.576 4 S HA 0.197 4.671 4.470 0.008 0.000 0.276 4 S C 1.038 175.604 174.600 -0.056 0.000 1.339 4 S CA -0.441 57.735 58.200 -0.040 0.000 1.039 4 S CB 1.600 64.780 63.200 -0.034 0.000 0.902 4 S HN 0.856 nan 8.310 nan 0.000 0.516 5 R N 2.438 122.916 120.500 -0.036 0.000 2.091 5 R HA -0.026 4.319 4.340 0.008 0.000 0.238 5 R C 2.351 178.618 176.300 -0.055 0.000 1.136 5 R CA 2.093 58.170 56.100 -0.037 0.000 0.959 5 R CB -1.350 28.941 30.300 -0.015 0.000 0.856 5 R HN 0.887 nan 8.270 nan 0.000 0.437 6 G N 0.716 109.489 108.800 -0.046 0.000 2.446 6 G HA2 -0.282 3.683 3.960 0.008 0.000 0.217 6 G HA3 -0.282 3.683 3.960 0.008 0.000 0.217 6 G C 1.272 176.134 174.900 -0.065 0.000 1.168 6 G CA 0.933 46.004 45.100 -0.048 0.000 0.771 6 G HN 0.349 nan 8.290 nan 0.000 0.551 7 L N 0.395 121.573 121.223 -0.074 0.000 2.046 7 L HA 0.120 4.465 4.340 0.008 0.000 0.208 7 L C 2.621 179.412 176.870 -0.133 0.000 1.077 7 L CA 1.304 56.091 54.840 -0.088 0.000 0.747 7 L CB -0.600 41.405 42.059 -0.090 0.000 0.896 7 L HN 0.235 nan 8.230 nan 0.000 0.432 8 L N -0.685 120.429 121.223 -0.181 0.000 2.012 8 L HA -0.300 4.045 4.340 0.008 0.000 0.210 8 L C 2.642 179.397 176.870 -0.192 0.000 1.073 8 L CA 1.765 56.441 54.840 -0.273 0.000 0.748 8 L CB -0.296 41.584 42.059 -0.297 0.000 0.891 8 L HN 0.318 nan 8.230 nan 0.000 0.431 9 K N -1.203 119.123 120.400 -0.124 0.000 2.057 9 K HA -0.151 4.173 4.320 0.008 0.000 0.207 9 K C 1.906 178.444 176.600 -0.103 0.000 1.049 9 K CA 1.843 58.074 56.287 -0.094 0.000 0.931 9 K CB -0.202 32.260 32.500 -0.064 0.000 0.714 9 K HN 0.343 nan 8.250 nan 0.000 0.440 10 T N 1.680 116.176 114.554 -0.097 0.000 2.788 10 T HA -0.098 4.257 4.350 0.008 0.000 0.268 10 T C 1.869 176.483 174.700 -0.143 0.000 1.044 10 T CA 1.027 63.071 62.100 -0.094 0.000 1.139 10 T CB -0.123 68.714 68.868 -0.050 0.000 0.867 10 T HN 0.137 nan 8.240 nan 0.000 0.454 11 I N 0.638 121.126 120.570 -0.136 0.000 2.163 11 I HA -0.127 4.047 4.170 0.008 0.000 0.240 11 I C 2.247 178.233 176.117 -0.218 0.000 1.081 11 I CA 1.221 62.430 61.300 -0.151 0.000 1.353 11 I CB -0.334 37.620 38.000 -0.077 0.000 1.054 11 I HN 0.200 nan 8.210 nan 0.000 0.407 12 L N 0.219 121.350 121.223 -0.152 0.000 2.083 12 L HA -0.223 4.121 4.340 0.008 0.000 0.209 12 L C 2.440 179.204 176.870 -0.176 0.000 1.083 12 L CA 1.519 56.297 54.840 -0.103 0.000 0.752 12 L CB -0.658 41.376 42.059 -0.041 0.000 0.899 12 L HN 0.302 nan 8.230 nan 0.000 0.433 13 E N 0.166 120.256 120.200 -0.184 0.000 2.107 13 E HA -0.154 4.200 4.350 0.008 0.000 0.191 13 E C 2.324 178.757 176.600 -0.278 0.000 0.982 13 E CA 1.013 57.300 56.400 -0.189 0.000 0.809 13 E CB -0.124 29.492 29.700 -0.140 0.000 0.756 13 E HN 0.487 nan 8.360 nan 0.000 0.459 14 A N 1.445 124.024 122.820 -0.403 0.000 1.969 14 A HA -0.033 4.292 4.320 0.008 0.000 0.218 14 A C 2.345 179.542 177.584 -0.646 0.000 1.169 14 A CA 1.456 53.147 52.037 -0.577 0.000 0.635 14 A CB -0.416 18.042 19.000 -0.904 0.000 0.810 14 A HN 0.274 nan 8.150 nan 0.000 0.445 15 A N -0.154 122.275 122.820 -0.652 0.000 1.897 15 A HA -0.087 4.237 4.320 0.008 0.000 0.215 15 A C 2.093 179.244 177.584 -0.722 0.000 1.181 15 A CA 1.614 53.333 52.037 -0.529 0.000 0.620 15 A CB -0.351 18.391 19.000 -0.430 0.000 0.821 15 A HN 0.503 nan 8.150 nan 0.000 0.443 16 K N -0.014 120.008 120.400 -0.629 0.000 2.097 16 K HA -0.068 4.256 4.320 0.008 0.000 0.206 16 K C 2.285 178.787 176.600 -0.163 0.000 1.049 16 K CA 1.499 57.545 56.287 -0.401 0.000 0.933 16 K CB -0.151 32.230 32.500 -0.198 0.000 0.717 16 K HN 0.426 nan 8.250 nan 0.000 0.442 17 S N 0.746 116.346 115.700 -0.166 0.000 2.383 17 S HA -0.094 4.381 4.470 0.008 0.000 0.227 17 S C 2.049 176.632 174.600 -0.027 0.000 1.026 17 S CA 1.106 59.256 58.200 -0.082 0.000 0.981 17 S CB -0.065 63.070 63.200 -0.108 0.000 0.818 17 S HN 0.410 nan 8.310 nan 0.000 0.472 18 A N 0.958 123.754 122.820 -0.040 0.000 1.968 18 A HA 0.006 4.330 4.320 0.008 0.000 0.217 18 A C 0.902 178.538 177.584 0.087 0.000 1.169 18 A CA 0.593 52.661 52.037 0.051 0.000 0.638 18 A CB -0.737 18.342 19.000 0.131 0.000 0.812 18 A HN 0.544 nan 8.150 nan 0.000 0.446 19 H N 1.041 120.111 119.070 0.000 0.000 3.115 19 H HA 0.102 4.662 4.556 0.007 0.000 0.324 19 H C -1.388 174.006 175.328 0.109 0.000 1.007 19 H CA -0.116 56.001 56.048 0.115 0.000 1.385 19 H CB 0.872 30.749 29.762 0.192 0.000 1.351 19 H HN 0.136 nan 8.280 nan 0.000 0.592 20 P HA 0.034 nan 4.420 nan 0.000 0.253 20 P C -0.638 176.550 177.300 -0.187 0.000 1.260 20 P CA 0.183 62.904 63.100 -0.631 0.000 0.800 20 P CB 0.517 31.960 31.700 -0.430 0.000 1.162 21 D N 0.808 121.187 120.400 -0.036 0.000 2.348 21 D HA 0.182 4.826 4.640 0.008 0.000 0.249 21 D C 0.387 176.766 176.300 0.133 0.000 1.110 21 D CA -0.224 53.804 54.000 0.047 0.000 0.967 21 D CB 1.377 42.209 40.800 0.053 0.000 1.139 21 D HN 0.122 nan 8.370 nan 0.000 0.466 22 E N 0.082 120.379 120.200 0.162 0.000 2.313 22 E HA 0.279 4.633 4.350 0.008 0.000 0.272 22 E C -0.638 176.113 176.600 0.252 0.000 1.038 22 E CA -0.487 56.056 56.400 0.237 0.000 0.863 22 E CB 1.215 31.060 29.700 0.242 0.000 1.060 22 E HN 0.262 nan 8.360 nan 0.000 0.402 23 F N 3.522 123.556 119.950 0.139 0.000 2.469 23 F HA 0.618 5.149 4.527 0.007 0.000 0.332 23 F C -1.136 174.743 175.800 0.131 0.000 1.103 23 F CA -0.921 57.149 58.000 0.117 0.000 0.979 23 F CB 0.776 39.824 39.000 0.081 0.000 1.137 23 F HN 0.373 nan 8.300 nan 0.000 0.463 24 I N 5.063 125.220 120.570 -0.690 0.000 2.656 24 I HA 0.826 5.000 4.170 0.008 0.000 0.292 24 I C -1.652 173.985 176.117 -0.801 0.000 1.144 24 I CA -0.549 60.312 61.300 -0.732 0.000 1.038 24 I CB 1.735 39.561 38.000 -0.289 0.000 1.244 24 I HN 1.011 nan 8.210 nan 0.000 0.420 25 A N 6.752 129.100 122.820 -0.787 0.000 2.581 25 A HA 0.733 5.058 4.320 0.008 0.000 0.290 25 A C -2.044 175.278 177.584 -0.436 0.000 1.119 25 A CA -0.666 50.949 52.037 -0.703 0.000 0.670 25 A CB 1.468 19.865 19.000 -1.006 0.000 1.280 25 A HN 0.618 nan 8.150 nan 0.000 0.425 26 L N 0.560 121.559 121.223 -0.373 0.000 2.343 26 L HA 0.565 4.909 4.340 0.008 0.000 0.275 26 L C -0.653 176.117 176.870 -0.166 0.000 1.056 26 L CA -0.559 54.152 54.840 -0.216 0.000 0.804 26 L CB 1.291 43.249 42.059 -0.168 0.000 1.203 26 L HN 0.598 nan 8.230 nan 0.000 0.440 27 L N 1.402 122.570 121.223 -0.091 0.000 2.344 27 L HA 0.657 5.002 4.340 0.008 0.000 0.272 27 L C 0.134 176.908 176.870 -0.159 0.000 1.035 27 L CA 0.001 54.788 54.840 -0.088 0.000 0.807 27 L CB 1.812 43.861 42.059 -0.017 0.000 1.237 27 L HN 0.642 nan 8.230 nan 0.000 0.442 28 S N -0.058 115.458 115.700 -0.306 0.000 2.655 28 S HA 0.900 5.374 4.470 0.008 0.000 0.266 28 S C -0.868 173.296 174.600 -0.726 0.000 1.149 28 S CA 0.143 57.901 58.200 -0.736 0.000 0.818 28 S CB 1.764 64.684 63.200 -0.468 0.000 1.130 28 S HN 1.027 nan 8.310 nan 0.000 0.476 29 G N 0.580 108.810 108.800 -0.951 0.000 2.325 29 G HA2 0.434 4.399 3.960 0.008 0.000 0.295 29 G HA3 0.434 4.399 3.960 0.008 0.000 0.295 29 G C -1.755 173.048 174.900 -0.162 0.000 1.274 29 G CA -0.292 44.590 45.100 -0.362 0.000 0.857 29 G HN 0.912 nan 8.290 nan 0.000 0.499 30 S N 1.004 116.729 115.700 0.041 0.000 2.438 30 S HA 0.580 5.054 4.470 0.008 0.000 0.316 30 S C 0.595 175.292 174.600 0.162 0.000 1.084 30 S CA -0.094 58.159 58.200 0.088 0.000 1.107 30 S CB 1.388 64.608 63.200 0.034 0.000 0.981 30 S HN 0.869 nan 8.310 nan 0.000 0.466 31 K N 2.162 122.682 120.400 0.200 0.000 6.935 31 K HA -0.258 4.067 4.320 0.008 0.000 0.336 31 K C -0.676 175.961 176.600 0.063 0.000 0.625 31 K CA 2.027 58.389 56.287 0.125 0.000 1.145 31 K CB -0.966 31.569 32.500 0.059 0.000 0.792 31 K HN 0.588 nan 8.250 nan 0.000 0.936 32 D N 0.487 120.896 120.400 0.016 0.000 2.696 32 D HA 0.306 4.950 4.640 0.008 0.000 0.269 32 D C -1.505 174.771 176.300 -0.039 0.000 1.319 32 D CA -0.047 53.911 54.000 -0.071 0.000 0.826 32 D CB 1.127 41.888 40.800 -0.065 0.000 1.086 32 D HN 0.043 nan 8.370 nan 0.000 0.481 33 V N 1.465 121.410 119.914 0.052 0.000 2.524 33 V HA 0.307 4.431 4.120 0.008 0.000 0.297 33 V C -0.286 175.874 176.094 0.110 0.000 1.035 33 V CA -0.695 61.629 62.300 0.041 0.000 0.867 33 V CB 1.855 33.692 31.823 0.024 0.000 1.004 33 V HN 0.153 nan 8.190 nan 0.000 0.426 34 M N 5.166 124.803 119.600 0.061 0.000 2.194 34 M HA 0.324 4.808 4.480 0.008 0.000 0.347 34 M C -0.180 176.107 176.300 -0.021 0.000 1.439 34 M CA 0.066 55.401 55.300 0.057 0.000 1.131 34 M CB 0.372 32.973 32.600 0.002 0.000 1.733 34 M HN 0.813 nan 8.290 nan 0.000 0.467 35 D N 1.480 121.853 120.400 -0.045 0.000 2.651 35 D HA 0.129 4.774 4.640 0.008 0.000 0.280 35 D C -0.348 175.914 176.300 -0.064 0.000 1.496 35 D CA -0.226 53.744 54.000 -0.050 0.000 0.792 35 D CB 0.421 41.201 40.800 -0.033 0.000 1.144 35 D HN 0.658 nan 8.370 nan 0.000 0.470 36 E N 0.183 120.329 120.200 -0.090 0.000 2.343 36 E HA 0.484 4.839 4.350 0.008 0.000 0.278 36 E C -1.884 174.666 176.600 -0.083 0.000 0.910 36 E CA -0.895 55.455 56.400 -0.084 0.000 0.757 36 E CB 1.874 31.505 29.700 -0.114 0.000 1.218 36 E HN -0.040 nan 8.360 nan 0.000 0.435 37 L N 4.559 125.765 121.223 -0.029 0.000 2.346 37 L HA 0.585 4.929 4.340 0.008 0.000 0.276 37 L C -0.937 175.922 176.870 -0.019 0.000 1.006 37 L CA -0.512 54.303 54.840 -0.042 0.000 0.817 37 L CB 1.684 43.779 42.059 0.060 0.000 1.272 37 L HN 0.565 nan 8.230 nan 0.000 0.421 38 I N 3.824 124.305 120.570 -0.148 0.000 2.447 38 I HA 0.340 4.514 4.170 0.008 0.000 0.287 38 I C -1.230 174.777 176.117 -0.184 0.000 1.023 38 I CA -0.422 60.843 61.300 -0.058 0.000 1.083 38 I CB 1.474 39.439 38.000 -0.058 0.000 1.245 38 I HN 0.325 nan 8.210 nan 0.000 0.434 39 F N 6.482 126.430 119.950 -0.004 0.000 2.411 39 F HA 0.481 5.013 4.527 0.008 0.000 0.352 39 F C -0.095 175.694 175.800 -0.018 0.000 1.123 39 F CA -0.574 57.423 58.000 -0.005 0.000 1.044 39 F CB 1.203 40.220 39.000 0.028 0.000 1.135 39 F HN 0.145 nan 8.300 nan 0.000 0.461 40 L N 6.045 127.325 121.223 0.094 0.000 2.277 40 L HA 0.421 4.765 4.340 0.008 0.000 0.284 40 L C -1.486 175.421 176.870 0.061 0.000 1.028 40 L CA -1.808 53.065 54.840 0.055 0.000 0.835 40 L CB 0.474 42.529 42.059 -0.005 0.000 1.215 40 L HN 0.538 nan 8.230 nan 0.000 0.425 61 K N 3.461 123.869 120.400 0.012 0.000 2.312 61 K HA 0.568 4.893 4.320 0.008 0.000 0.287 61 K C -1.087 175.507 176.600 -0.010 0.000 1.062 61 K CA -0.469 55.837 56.287 0.033 0.000 0.934 61 K CB 1.626 34.153 32.500 0.045 0.000 1.027 61 K HN 0.438 nan 8.250 nan 0.000 0.478 62 V N 5.327 125.294 119.914 0.089 0.000 2.407 62 V HA 0.188 4.313 4.120 0.008 0.000 0.291 62 V C 0.524 176.791 176.094 0.288 0.000 1.018 62 V CA -0.510 61.855 62.300 0.107 0.000 0.842 62 V CB 1.005 32.946 31.823 0.197 0.000 0.996 62 V HN 0.823 nan 8.190 nan 0.000 0.426 63 F N 2.788 122.760 119.950 0.035 0.000 2.456 63 F HA 0.318 4.849 4.527 0.007 0.000 0.298 63 F C 1.521 177.352 175.800 0.052 0.000 1.104 63 F CA 0.708 58.736 58.000 0.045 0.000 1.435 63 F CB 0.591 39.563 39.000 -0.047 0.000 1.078 63 F HN 0.718 nan 8.300 nan 0.000 0.546 64 G N -0.116 108.795 108.800 0.185 0.000 2.404 64 G HA2 0.287 4.252 3.960 0.008 0.000 0.253 64 G HA3 0.287 4.252 3.960 0.008 0.000 0.253 64 G C -1.265 173.656 174.900 0.035 0.000 1.253 64 G CA -0.201 44.892 45.100 -0.013 0.000 0.917 64 G HN 0.061 nan 8.290 nan 0.000 0.480 65 T N -3.000 111.574 114.554 0.033 0.000 2.887 65 T HA 0.826 5.180 4.350 0.008 0.000 0.292 65 T C -1.310 173.451 174.700 0.103 0.000 1.087 65 T CA -0.375 61.791 62.100 0.111 0.000 1.009 65 T CB 1.895 70.916 68.868 0.255 0.000 1.203 65 T HN 2.004 nan 8.240 nan 0.000 0.518 66 V N 2.922 122.851 119.914 0.025 0.000 2.817 66 V HA 0.670 4.795 4.120 0.008 0.000 0.303 66 V C -1.748 174.305 176.094 -0.069 0.000 1.151 66 V CA -0.439 61.883 62.300 0.037 0.000 0.929 66 V CB 1.595 33.422 31.823 0.006 0.000 1.030 66 V HN 1.447 nan 8.190 nan 0.000 0.427 67 H N 2.976 121.994 119.070 -0.087 0.000 3.008 67 H HA 0.793 5.353 4.556 0.007 0.000 0.354 67 H C -1.049 174.317 175.328 0.062 0.000 1.252 67 H CA -0.195 55.769 56.048 -0.140 0.000 1.117 67 H CB 1.816 31.526 29.762 -0.087 0.000 1.857 67 H HN 0.711 nan 8.280 nan 0.000 0.547 68 S N 0.269 116.037 115.700 0.113 0.000 2.621 68 S HA 0.463 4.937 4.470 0.008 0.000 0.302 68 S C -0.832 173.960 174.600 0.321 0.000 1.093 68 S CA -0.818 57.511 58.200 0.215 0.000 1.017 68 S CB 1.691 65.163 63.200 0.453 0.000 1.077 68 S HN 0.791 nan 8.310 nan 0.000 0.517 69 H N 1.200 120.448 119.070 0.298 0.000 2.589 69 H HA 0.349 4.908 4.556 0.006 0.000 0.335 69 H C -1.815 173.715 175.328 0.337 0.000 1.019 69 H CA -2.375 53.820 56.048 0.246 0.000 1.213 69 H CB 2.119 31.971 29.762 0.151 0.000 1.472 69 H HN 0.523 nan 8.280 nan 0.000 0.508 70 P HA -0.104 nan 4.420 nan 0.000 0.239 70 P C -0.031 177.445 177.300 0.294 0.000 1.184 70 P CA 0.476 63.839 63.100 0.438 0.000 0.760 70 P CB 0.364 32.166 31.700 0.171 0.000 0.884 71 S N -1.411 114.403 115.700 0.190 0.000 2.607 71 S HA 0.541 5.015 4.470 0.008 0.000 0.303 71 S C -2.541 172.132 174.600 0.122 0.000 1.086 71 S CA -1.933 56.313 58.200 0.076 0.000 0.995 71 S CB 1.335 64.547 63.200 0.020 0.000 1.084 71 S HN -0.269 nan 8.310 nan 0.000 0.507 72 P HA 0.113 nan 4.420 nan 0.000 0.274 72 P C -0.368 176.993 177.300 0.101 0.000 1.370 72 P CA 0.517 63.682 63.100 0.108 0.000 0.760 72 P CB -0.266 31.492 31.700 0.096 0.000 1.308 73 S N -1.130 114.653 115.700 0.138 0.000 2.478 73 S HA 0.253 4.728 4.470 0.008 0.000 0.312 73 S C 0.766 175.536 174.600 0.283 0.000 1.094 73 S CA -0.566 57.733 58.200 0.164 0.000 1.081 73 S CB 0.402 63.673 63.200 0.119 0.000 1.007 73 S HN 0.052 nan 8.310 nan 0.000 0.475 74 C N 4.684 124.118 119.300 0.224 0.000 2.791 74 C HA 0.360 4.825 4.460 0.008 0.000 0.270 74 C C 1.053 176.224 174.990 0.301 0.000 1.257 74 C CA -0.381 58.780 59.018 0.239 0.000 1.699 74 C CB -1.221 26.637 27.740 0.197 0.000 1.904 74 C HN 0.682 nan 8.230 nan 0.000 0.603 75 R N 2.048 122.703 120.500 0.258 0.000 2.590 75 R HA 0.197 4.542 4.340 0.008 0.000 0.274 75 R C -2.557 173.824 176.300 0.134 0.000 1.061 75 R CA -1.096 55.113 56.100 0.182 0.000 1.081 75 R CB -0.233 30.138 30.300 0.118 0.000 0.984 75 R HN 0.185 nan 8.270 nan 0.000 0.448 76 P HA -0.001 nan 4.420 nan 0.000 0.271 76 P C -0.256 176.995 177.300 -0.082 0.000 1.216 76 P CA 0.058 63.059 63.100 -0.164 0.000 0.776 76 P CB 0.772 32.196 31.700 -0.461 0.000 0.881 77 S N 1.022 116.692 115.700 -0.049 0.000 2.713 77 S HA 0.246 4.721 4.470 0.008 0.000 0.283 77 S C 1.115 175.629 174.600 -0.143 0.000 1.161 77 S CA -0.537 57.616 58.200 -0.078 0.000 0.999 77 S CB 0.821 63.989 63.200 -0.053 0.000 1.039 77 S HN 0.420 nan 8.310 nan 0.000 0.548 78 E N 0.717 120.849 120.200 -0.115 0.000 2.086 78 E HA -0.214 4.140 4.350 0.008 0.000 0.200 78 E C 1.762 178.271 176.600 -0.152 0.000 1.012 78 E CA 1.723 58.051 56.400 -0.120 0.000 0.812 78 E CB -0.150 29.500 29.700 -0.083 0.000 0.743 78 E HN 0.641 nan 8.360 nan 0.000 0.453 79 E N 0.876 120.993 120.200 -0.139 0.000 2.106 79 E HA -0.163 4.192 4.350 0.008 0.000 0.192 79 E C 1.716 178.166 176.600 -0.250 0.000 0.984 79 E CA 0.816 57.124 56.400 -0.153 0.000 0.806 79 E CB -0.229 29.403 29.700 -0.114 0.000 0.750 79 E HN 0.303 nan 8.360 nan 0.000 0.458 80 D N 0.656 120.860 120.400 -0.325 0.000 2.123 80 D HA -0.147 4.497 4.640 0.008 0.000 0.196 80 D C 1.957 177.641 176.300 -1.026 0.000 0.992 80 D CA 0.664 54.282 54.000 -0.636 0.000 0.833 80 D CB -0.165 40.282 40.800 -0.589 0.000 0.954 80 D HN 0.108 nan 8.370 nan 0.000 0.455 81 L N 0.561 121.369 121.223 -0.691 0.000 2.191 81 L HA -0.094 4.250 4.340 0.008 0.000 0.212 81 L C 2.414 179.120 176.870 -0.274 0.000 1.103 81 L CA 1.109 55.654 54.840 -0.491 0.000 0.769 81 L CB -0.911 40.988 42.059 -0.266 0.000 0.908 81 L HN -0.041 nan 8.230 nan 0.000 0.438 82 S N -0.966 114.596 115.700 -0.230 0.000 2.395 82 S HA -0.084 4.391 4.470 0.008 0.000 0.225 82 S C 1.963 176.515 174.600 -0.081 0.000 1.027 82 S CA 0.642 58.771 58.200 -0.118 0.000 0.965 82 S CB -0.179 62.963 63.200 -0.096 0.000 0.812 82 S HN 0.299 nan 8.310 nan 0.000 0.482 83 L N 1.039 122.183 121.223 -0.133 0.000 2.027 83 L HA 0.138 4.483 4.340 0.008 0.000 0.206 83 L C 1.747 178.648 176.870 0.052 0.000 1.074 83 L CA 1.909 56.733 54.840 -0.026 0.000 0.745 83 L CB -1.059 40.956 42.059 -0.073 0.000 0.898 83 L HN 0.278 nan 8.230 nan 0.000 0.433 84 F N 0.289 120.007 119.950 -0.386 0.000 2.346 84 F HA -0.151 4.379 4.527 0.006 0.000 0.301 84 F C 2.400 178.042 175.800 -0.263 0.000 1.070 84 F CA 1.190 58.753 58.000 -0.728 0.000 1.407 84 F CB -2.120 36.630 39.000 -0.416 0.000 1.072 84 F HN 0.413 nan 8.300 nan 0.000 0.543 85 T N -3.510 111.090 114.554 0.078 0.000 3.144 85 T HA 0.183 4.538 4.350 0.008 0.000 0.249 85 T C 1.648 176.396 174.700 0.080 0.000 1.089 85 T CA 0.029 62.180 62.100 0.084 0.000 0.989 85 T CB 0.119 69.012 68.868 0.043 0.000 0.992 85 T HN 0.258 nan 8.240 nan 0.000 0.540 86 R N -0.929 119.650 120.500 0.132 0.000 2.350 86 R HA 0.350 4.695 4.340 0.008 0.000 0.199 86 R C -0.718 175.531 176.300 -0.085 0.000 0.876 86 R CA 0.073 56.198 56.100 0.040 0.000 1.062 86 R CB 0.657 31.020 30.300 0.105 0.000 1.263 86 R HN 0.323 nan 8.270 nan 0.000 0.641 87 F N 1.420 121.484 119.950 0.191 0.000 2.366 87 F HA 0.482 5.013 4.527 0.007 0.000 0.366 87 F C 0.795 176.723 175.800 0.214 0.000 1.096 87 F CA -0.265 57.846 58.000 0.185 0.000 1.060 87 F CB 1.588 40.675 39.000 0.145 0.000 1.282 87 F HN 0.276 nan 8.300 nan 0.000 0.450 88 G N 2.931 111.867 108.800 0.228 0.000 2.782 88 G HA2 -0.258 3.706 3.960 0.008 0.000 0.228 88 G HA3 -0.258 3.706 3.960 0.008 0.000 0.228 88 G C 0.451 175.387 174.900 0.059 0.000 1.372 88 G CA -0.393 44.794 45.100 0.146 0.000 0.862 88 G HN 0.597 nan 8.290 nan 0.000 0.547 89 K N -0.828 119.558 120.400 -0.022 0.000 2.348 89 K HA 0.204 4.528 4.320 0.008 0.000 0.194 89 K C -0.020 176.315 176.600 -0.443 0.000 1.052 89 K CA 0.590 56.761 56.287 -0.194 0.000 1.004 89 K CB 0.516 32.843 32.500 -0.289 0.000 0.873 89 K HN 0.409 nan 8.250 nan 0.000 0.523 90 Y N 0.761 120.843 120.300 -0.363 0.000 2.341 90 Y HA 0.299 4.853 4.550 0.008 0.000 0.337 90 Y C -0.045 175.450 175.900 -0.675 0.000 1.014 90 Y CA -0.923 56.968 58.100 -0.348 0.000 1.111 90 Y CB 1.115 39.483 38.460 -0.153 0.000 1.194 90 Y HN -0.032 nan 8.280 nan 0.000 0.462 91 H N 4.536 123.566 119.070 -0.066 0.000 2.823 91 H HA 0.432 4.992 4.556 0.007 0.000 0.332 91 H C -0.913 174.404 175.328 -0.017 0.000 0.980 91 H CA -0.564 55.345 56.048 -0.232 0.000 1.286 91 H CB 1.785 30.904 29.762 -1.073 0.000 1.541 91 H HN 0.614 nan 8.280 nan 0.000 0.521 92 I N 4.442 125.125 120.570 0.187 0.000 2.385 92 I HA 0.280 4.455 4.170 0.008 0.000 0.294 92 I C 0.201 176.465 176.117 0.246 0.000 0.988 92 I CA -0.472 60.983 61.300 0.259 0.000 1.265 92 I CB 1.433 39.544 38.000 0.184 0.000 1.388 92 I HN 0.333 nan 8.210 nan 0.000 0.480 93 I N 6.496 127.232 120.570 0.276 0.000 2.436 93 I HA 0.416 4.590 4.170 0.008 0.000 0.289 93 I C -0.660 175.526 176.117 0.116 0.000 1.010 93 I CA -0.759 60.545 61.300 0.007 0.000 1.098 93 I CB 1.970 39.957 38.000 -0.021 0.000 1.266 93 I HN 0.175 nan 8.210 nan 0.000 0.434 94 V N 5.121 125.075 119.914 0.067 0.000 2.667 94 V HA 0.570 4.694 4.120 0.008 0.000 0.308 94 V C -0.105 176.129 176.094 0.232 0.000 1.048 94 V CA -0.522 61.926 62.300 0.247 0.000 0.928 94 V CB 1.904 33.921 31.823 0.324 0.000 1.004 94 V HN 1.003 nan 8.190 nan 0.000 0.444 95 C N 2.072 121.492 119.300 0.199 0.000 3.080 95 C HA 0.703 5.168 4.460 0.008 0.000 0.307 95 C C -0.372 174.348 174.990 -0.451 0.000 1.311 95 C CA -1.325 57.725 59.018 0.054 0.000 1.533 95 C CB 1.033 28.848 27.740 0.125 0.000 1.970 95 C HN 0.864 nan 8.230 nan 0.000 0.467 96 Y N 3.203 123.023 120.300 -0.800 0.000 2.805 96 Y HA 0.271 4.825 4.550 0.006 0.000 0.337 96 Y C -1.197 174.440 175.900 -0.439 0.000 1.252 96 Y CA -0.539 56.975 58.100 -0.977 0.000 1.515 96 Y CB 0.881 39.084 38.460 -0.429 0.000 1.305 96 Y HN 0.645 nan 8.280 nan 0.000 0.600 97 P HA 0.007 nan 4.420 nan 0.000 0.255 97 P C -1.156 175.799 177.300 -0.575 0.000 1.357 97 P CA 0.286 62.650 63.100 -1.227 0.000 0.839 97 P CB -0.488 30.694 31.700 -0.864 0.000 1.356 98 Y N -0.633 119.569 120.300 -0.163 0.000 3.234 98 Y HA -0.268 4.288 4.550 0.010 0.000 0.207 98 Y C 0.357 176.233 175.900 -0.041 0.000 1.316 98 Y CA 0.297 58.367 58.100 -0.051 0.000 1.309 98 Y CB -2.929 35.496 38.460 -0.058 0.000 1.408 98 Y HN 0.258 nan 8.280 nan 0.000 0.544 99 D N -1.327 119.111 120.400 0.064 0.000 2.529 99 D HA 0.270 4.914 4.640 0.008 0.000 0.273 99 D C 0.979 177.366 176.300 0.145 0.000 1.197 99 D CA -0.320 53.718 54.000 0.064 0.000 1.070 99 D CB 0.459 41.266 40.800 0.011 0.000 1.134 99 D HN 0.284 nan 8.370 nan 0.000 0.590 100 E N -1.043 119.235 120.200 0.131 0.000 2.273 100 E HA -0.158 4.196 4.350 0.008 0.000 0.198 100 E C 0.331 177.118 176.600 0.312 0.000 1.002 100 E CA 0.898 57.426 56.400 0.214 0.000 0.828 100 E CB -0.201 29.582 29.700 0.137 0.000 0.747 100 E HN 0.320 nan 8.360 nan 0.000 0.491 101 N N -0.391 118.407 118.700 0.163 0.000 2.235 101 N HA 0.081 4.826 4.740 0.008 0.000 0.231 101 N C -0.222 175.289 175.510 0.002 0.000 1.177 101 N CA 0.116 53.181 53.050 0.026 0.000 0.874 101 N CB 1.362 39.834 38.487 -0.026 0.000 1.097 101 N HN -0.128 nan 8.380 nan 0.000 0.518 102 S N 0.961 116.757 115.700 0.159 0.000 2.618 102 S HA 0.145 4.619 4.470 0.008 0.000 0.242 102 S C -0.094 174.651 174.600 0.241 0.000 0.972 102 S CA -0.669 57.608 58.200 0.127 0.000 1.004 102 S CB 0.002 63.249 63.200 0.078 0.000 0.778 102 S HN 0.418 nan 8.310 nan 0.000 0.459 103 W N 0.390 121.709 121.300 0.032 0.000 3.031 103 W HA 0.743 5.410 4.660 0.013 0.000 0.337 103 W C -1.312 175.217 176.519 0.017 0.000 1.187 103 W CA -1.093 56.278 57.345 0.042 0.000 1.166 103 W CB 0.672 30.163 29.460 0.051 0.000 1.437 103 W HN -0.255 nan 8.180 nan 0.000 0.551 104 K N 1.023 121.503 120.400 0.134 0.000 2.512 104 K HA 0.531 4.856 4.320 0.008 0.000 0.263 104 K C -1.490 175.108 176.600 -0.004 0.000 0.966 104 K CA -0.517 55.677 56.287 -0.155 0.000 0.851 104 K CB 2.881 35.245 32.500 -0.227 0.000 1.395 104 K HN 0.566 nan 8.250 nan 0.000 0.440 105 C N 1.940 121.110 119.300 -0.216 0.000 2.435 105 C HA 0.732 5.197 4.460 0.008 0.000 0.333 105 C C -1.296 173.445 174.990 -0.415 0.000 1.202 105 C CA -0.407 58.567 59.018 -0.073 0.000 1.830 105 C CB -0.132 27.696 27.740 0.146 0.000 2.326 105 C HN 0.730 nan 8.230 nan 0.000 0.507 106 Y N 3.350 123.669 120.300 0.032 0.000 2.576 106 Y HA 0.475 5.027 4.550 0.002 0.000 0.346 106 Y C 0.275 176.129 175.900 -0.077 0.000 1.018 106 Y CA -0.712 57.396 58.100 0.012 0.000 1.050 106 Y CB 1.223 39.762 38.460 0.132 0.000 1.280 106 Y HN 0.828 nan 8.280 nan 0.000 0.474 107 N N -0.514 118.279 118.700 0.154 0.000 2.604 107 N HA 0.382 5.126 4.740 0.008 0.000 0.297 107 N C 0.481 176.110 175.510 0.198 0.000 1.266 107 N CA -0.813 52.272 53.050 0.057 0.000 0.961 107 N CB 0.623 39.098 38.487 -0.019 0.000 1.166 107 N HN 0.546 nan 8.380 nan 0.000 0.601 108 R N -0.537 120.058 120.500 0.158 0.000 2.139 108 R HA -0.066 4.278 4.340 0.008 0.000 0.243 108 R C 0.748 177.164 176.300 0.194 0.000 1.145 108 R CA 1.437 57.655 56.100 0.197 0.000 0.976 108 R CB -0.234 30.137 30.300 0.120 0.000 0.866 108 R HN 0.581 nan 8.270 nan 0.000 0.449 109 K N -0.603 119.889 120.400 0.155 0.000 2.458 109 K HA 0.098 4.422 4.320 0.008 0.000 0.194 109 K C 0.711 177.416 176.600 0.174 0.000 1.024 109 K CA 0.483 56.848 56.287 0.130 0.000 1.108 109 K CB 0.854 33.404 32.500 0.083 0.000 0.846 109 K HN 0.362 nan 8.250 nan 0.000 0.518 110 G N 2.041 111.025 108.800 0.307 0.000 2.148 110 G HA2 -0.293 3.672 3.960 0.008 0.000 0.254 110 G HA3 -0.293 3.672 3.960 0.008 0.000 0.254 110 G C -0.384 174.740 174.900 0.375 0.000 0.981 110 G CA 0.077 45.396 45.100 0.365 0.000 0.670 110 G HN 0.424 nan 8.290 nan 0.000 0.528 111 E N 0.292 120.665 120.200 0.289 0.000 2.331 111 E HA 0.398 4.752 4.350 0.008 0.000 0.272 111 E C 0.312 177.052 176.600 0.233 0.000 1.036 111 E CA -0.496 56.037 56.400 0.222 0.000 0.864 111 E CB 1.050 30.818 29.700 0.113 0.000 1.035 111 E HN 0.446 nan 8.360 nan 0.000 0.408 112 E N 1.579 121.863 120.200 0.139 0.000 2.376 112 E HA 0.106 4.460 4.350 0.008 0.000 0.266 112 E C -1.185 175.360 176.600 -0.092 0.000 1.009 112 E CA -0.172 56.178 56.400 -0.083 0.000 0.902 112 E CB 0.719 30.367 29.700 -0.086 0.000 0.972 112 E HN 0.114 nan 8.360 nan 0.000 0.439 113 V N 3.884 123.704 119.914 -0.158 0.000 2.604 113 V HA 0.153 4.277 4.120 0.008 0.000 0.305 113 V C -0.444 175.608 176.094 -0.071 0.000 1.043 113 V CA -0.871 61.381 62.300 -0.079 0.000 0.888 113 V CB 1.835 33.631 31.823 -0.045 0.000 0.995 113 V HN 0.680 nan 8.190 nan 0.000 0.429 114 E N 3.384 123.564 120.200 -0.033 0.000 2.070 114 E HA 0.364 4.719 4.350 0.008 0.000 0.282 114 E C -1.041 175.583 176.600 0.041 0.000 1.104 114 E CA -0.128 56.256 56.400 -0.027 0.000 0.876 114 E CB 0.823 30.510 29.700 -0.023 0.000 1.055 114 E HN 0.508 nan 8.360 nan 0.000 0.401 115 L N 4.881 126.142 121.223 0.064 0.000 2.318 115 L HA 0.388 4.733 4.340 0.008 0.000 0.277 115 L C -0.645 176.333 176.870 0.179 0.000 1.008 115 L CA -0.232 54.703 54.840 0.158 0.000 0.846 115 L CB 1.081 43.311 42.059 0.286 0.000 1.220 115 L HN 0.518 nan 8.230 nan 0.000 0.423 116 E N 2.888 123.154 120.200 0.112 0.000 2.349 116 E HA 0.395 4.750 4.350 0.008 0.000 0.265 116 E C -0.877 175.797 176.600 0.123 0.000 1.064 116 E CA -0.728 55.735 56.400 0.104 0.000 0.886 116 E CB 1.767 31.498 29.700 0.052 0.000 1.036 116 E HN 0.395 nan 8.360 nan 0.000 0.413 117 V N 2.422 122.413 119.914 0.128 0.000 2.439 117 V HA 0.128 4.253 4.120 0.008 0.000 0.282 117 V C -0.036 176.088 176.094 0.050 0.000 1.039 117 V CA -0.735 61.625 62.300 0.099 0.000 0.913 117 V CB 1.510 33.413 31.823 0.133 0.000 0.983 117 V HN 0.379 nan 8.190 nan 0.000 0.460 118 V N 5.288 125.217 119.914 0.025 0.000 2.368 118 V HA 0.254 4.378 4.120 0.008 0.000 0.266 118 V C 0.512 176.612 176.094 0.010 0.000 1.045 118 V CA -0.354 61.954 62.300 0.014 0.000 0.899 118 V CB 0.594 32.419 31.823 0.003 0.000 1.006 118 V HN 0.940 nan 8.190 nan 0.000 0.470 119 E N 0.000 120.208 120.200 0.013 0.000 2.725 119 E HA 0.000 4.355 4.350 0.008 0.000 0.291 119 E CA 0.000 56.406 56.400 0.010 0.000 0.976 119 E CB 0.000 29.708 29.700 0.013 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440