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 1o4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYXLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.487 174.600 -0.188 0.000 1.055 1 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 1 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 2 I N 1.819 122.236 120.570 -0.255 0.000 2.399 2 I HA -0.262 3.915 4.170 0.012 0.000 0.254 2 I C 1.853 177.644 176.117 -0.545 0.000 1.146 2 I CA 1.612 62.643 61.300 -0.448 0.000 1.412 2 I CB -0.142 37.528 38.000 -0.549 0.000 1.076 2 I HN 0.850 nan 8.210 nan 0.000 0.432 3 Q N 0.662 120.245 119.800 -0.362 0.000 2.436 3 Q HA -0.034 4.313 4.340 0.012 0.000 0.209 3 Q C 2.024 177.961 176.000 -0.106 0.000 0.965 3 Q CA 1.059 56.774 55.803 -0.146 0.000 0.910 3 Q CB 0.006 28.730 28.738 -0.022 0.000 0.980 3 Q HN 0.707 nan 8.270 nan 0.000 0.491 4 A N 0.605 123.316 122.820 -0.181 0.000 2.195 4 A HA 0.002 4.329 4.320 0.012 0.000 0.210 4 A C 0.404 177.833 177.584 -0.258 0.000 1.165 4 A CA 0.042 51.978 52.037 -0.168 0.000 0.806 4 A CB 0.334 19.255 19.000 -0.133 0.000 0.847 4 A HN 0.069 nan 8.150 nan 0.000 0.482 5 E N 1.386 121.328 120.200 -0.431 0.000 2.344 5 E HA 0.023 4.380 4.350 0.012 0.000 0.270 5 E C 0.826 177.068 176.600 -0.596 0.000 1.021 5 E CA -0.062 55.892 56.400 -0.742 0.000 0.887 5 E CB 0.595 29.330 29.700 -1.609 0.000 0.997 5 E HN 0.605 nan 8.360 nan 0.000 0.429 6 E N 4.680 124.606 120.200 -0.456 0.000 2.265 6 E HA -0.175 4.182 4.350 0.012 0.000 0.196 6 E C 1.087 177.654 176.600 -0.054 0.000 0.996 6 E CA 0.909 57.175 56.400 -0.223 0.000 0.832 6 E CB -0.197 29.442 29.700 -0.102 0.000 0.756 6 E HN 0.752 nan 8.360 nan 0.000 0.491 7 W N -0.167 121.209 121.300 0.127 0.000 3.256 7 W HA 0.191 4.857 4.660 0.009 0.000 0.269 7 W C -0.077 176.666 176.519 0.372 0.000 1.310 7 W CA -0.958 56.492 57.345 0.175 0.000 1.673 7 W CB -0.803 28.663 29.460 0.010 0.000 1.115 7 W HN -0.174 nan 8.180 nan 0.000 0.686 8 Y N 1.716 122.121 120.300 0.174 0.000 2.425 8 Y HA 0.248 4.807 4.550 0.015 0.000 0.347 8 Y C -0.046 175.999 175.900 0.241 0.000 0.976 8 Y CA -1.547 56.687 58.100 0.224 0.000 1.190 8 Y CB 0.121 38.524 38.460 -0.094 0.000 1.136 8 Y HN -0.188 nan 8.280 nan 0.000 0.517 9 F N 3.956 123.699 119.950 -0.345 0.000 2.693 9 F HA 0.288 4.822 4.527 0.011 0.000 0.303 9 F C 1.591 177.117 175.800 -0.456 0.000 1.097 9 F CA 0.120 57.941 58.000 -0.297 0.000 1.330 9 F CB -0.306 38.618 39.000 -0.127 0.000 1.067 9 F HN 0.843 nan 8.300 nan 0.000 0.565 10 G N 0.788 109.033 108.800 -0.926 0.000 2.596 10 G HA2 -0.400 3.567 3.960 0.012 0.000 0.295 10 G HA3 -0.400 3.567 3.960 0.012 0.000 0.295 10 G C 0.595 175.393 174.900 -0.170 0.000 1.240 10 G CA 0.076 44.816 45.100 -0.600 0.000 0.985 10 G HN 0.292 nan 8.290 nan 0.000 0.555 11 K N 1.623 121.998 120.400 -0.041 0.000 2.307 11 K HA 0.402 4.729 4.320 0.012 0.000 0.240 11 K C 0.681 177.289 176.600 0.014 0.000 1.214 11 K CA -0.066 56.228 56.287 0.012 0.000 1.149 11 K CB -1.047 31.471 32.500 0.030 0.000 1.668 11 K HN 0.559 nan 8.250 nan 0.000 0.314 12 I N -0.975 119.610 120.570 0.025 0.000 2.750 12 I HA 0.428 4.605 4.170 0.012 0.000 0.308 12 I C 0.325 176.456 176.117 0.024 0.000 1.016 12 I CA -0.960 60.362 61.300 0.037 0.000 1.098 12 I CB 1.732 39.778 38.000 0.076 0.000 1.279 12 I HN 0.096 nan 8.210 nan 0.000 0.454 13 T N 0.371 114.934 114.554 0.014 0.000 2.788 13 T HA 0.263 4.620 4.350 0.012 0.000 0.287 13 T C 1.011 175.700 174.700 -0.018 0.000 1.007 13 T CA -0.404 61.692 62.100 -0.006 0.000 1.005 13 T CB 1.470 70.332 68.868 -0.010 0.000 1.012 13 T HN 0.876 nan 8.240 nan 0.000 0.530 14 R N 0.202 120.665 120.500 -0.062 0.000 2.081 14 R HA -0.107 4.240 4.340 0.012 0.000 0.235 14 R C 2.608 178.883 176.300 -0.040 0.000 1.131 14 R CA 1.424 57.452 56.100 -0.120 0.000 0.960 14 R CB -0.301 29.854 30.300 -0.243 0.000 0.856 14 R HN 0.811 nan 8.270 nan 0.000 0.436 15 R N 0.358 120.840 120.500 -0.030 0.000 2.081 15 R HA -0.199 4.148 4.340 0.012 0.000 0.235 15 R C 2.081 178.389 176.300 0.013 0.000 1.131 15 R CA 2.066 58.164 56.100 -0.003 0.000 0.960 15 R CB -0.182 30.114 30.300 -0.007 0.000 0.856 15 R HN 0.214 nan 8.270 nan 0.000 0.436 16 E N 0.346 120.553 120.200 0.012 0.000 2.106 16 E HA -0.140 4.217 4.350 0.012 0.000 0.192 16 E C 1.815 178.428 176.600 0.022 0.000 0.984 16 E CA 1.845 58.258 56.400 0.022 0.000 0.806 16 E CB -0.083 29.634 29.700 0.030 0.000 0.750 16 E HN 0.418 nan 8.360 nan 0.000 0.458 17 S N -0.117 115.597 115.700 0.023 0.000 2.383 17 S HA -0.174 4.303 4.470 0.012 0.000 0.227 17 S C 1.856 176.470 174.600 0.023 0.000 1.026 17 S CA 1.203 59.407 58.200 0.008 0.000 0.981 17 S CB -0.395 62.834 63.200 0.048 0.000 0.818 17 S HN 0.374 nan 8.310 nan 0.000 0.472 18 E N 1.075 121.312 120.200 0.062 0.000 2.106 18 E HA -0.064 4.293 4.350 0.012 0.000 0.192 18 E C 2.354 178.965 176.600 0.017 0.000 0.984 18 E CA 0.730 57.159 56.400 0.049 0.000 0.806 18 E CB -0.186 29.559 29.700 0.075 0.000 0.750 18 E HN 0.535 nan 8.360 nan 0.000 0.458 19 R N 0.940 121.450 120.500 0.016 0.000 2.083 19 R HA -0.150 4.197 4.340 0.012 0.000 0.237 19 R C 2.274 178.577 176.300 0.006 0.000 1.137 19 R CA 1.129 57.236 56.100 0.012 0.000 0.951 19 R CB -0.183 30.126 30.300 0.016 0.000 0.851 19 R HN 0.167 nan 8.270 nan 0.000 0.434 20 L N 0.414 121.636 121.223 -0.002 0.000 2.056 20 L HA -0.169 4.178 4.340 0.012 0.000 0.207 20 L C 2.329 179.181 176.870 -0.032 0.000 1.078 20 L CA 1.079 55.912 54.840 -0.013 0.000 0.749 20 L CB -0.248 41.790 42.059 -0.035 0.000 0.901 20 L HN 0.252 nan 8.230 nan 0.000 0.433 21 L N -0.745 120.452 121.223 -0.043 0.000 2.240 21 L HA -0.078 4.269 4.340 0.012 0.000 0.211 21 L C 1.352 178.211 176.870 -0.019 0.000 1.106 21 L CA 0.337 55.151 54.840 -0.044 0.000 0.793 21 L CB -0.068 41.955 42.059 -0.060 0.000 0.927 21 L HN 0.210 nan 8.230 nan 0.000 0.446 22 L N 1.378 122.598 121.223 -0.006 0.000 2.821 22 L HA 0.082 4.429 4.340 0.012 0.000 0.239 22 L C 0.165 177.042 176.870 0.011 0.000 1.391 22 L CA -0.182 54.662 54.840 0.008 0.000 1.231 22 L CB -0.811 41.255 42.059 0.011 0.000 1.598 22 L HN 0.217 nan 8.230 nan 0.000 0.428 23 N N 0.497 119.200 118.700 0.005 0.000 2.408 23 N HA 0.253 5.000 4.740 0.012 0.000 0.280 23 N C 0.774 176.285 175.510 0.002 0.000 1.002 23 N CA -0.036 53.015 53.050 0.003 0.000 0.907 23 N CB 2.129 40.614 38.487 -0.003 0.000 1.161 23 N HN 0.187 nan 8.380 nan 0.000 0.488 24 A N 3.447 126.269 122.820 0.003 0.000 2.131 24 A HA -0.124 4.203 4.320 0.012 0.000 0.220 24 A C 1.440 179.002 177.584 -0.037 0.000 1.158 24 A CA 1.326 53.358 52.037 -0.008 0.000 0.665 24 A CB -0.257 18.741 19.000 -0.004 0.000 0.795 24 A HN 0.862 nan 8.150 nan 0.000 0.460 25 E N 0.087 120.269 120.200 -0.029 0.000 2.442 25 E HA -0.012 4.345 4.350 0.012 0.000 0.195 25 E C -0.393 176.182 176.600 -0.043 0.000 1.030 25 E CA -0.309 56.069 56.400 -0.038 0.000 0.869 25 E CB -0.005 29.681 29.700 -0.024 0.000 0.857 25 E HN 0.483 nan 8.360 nan 0.000 0.505 26 N N 3.021 121.699 118.700 -0.037 0.000 2.430 26 N HA 0.108 4.855 4.740 0.012 0.000 0.265 26 N C -2.160 173.314 175.510 -0.060 0.000 1.100 26 N CA -0.996 52.032 53.050 -0.038 0.000 0.961 26 N CB 0.678 39.149 38.487 -0.027 0.000 1.075 26 N HN 0.065 nan 8.380 nan 0.000 0.478 27 P HA 0.233 nan 4.420 nan 0.000 0.278 27 P C -0.300 176.928 177.300 -0.119 0.000 1.266 27 P CA -0.507 62.532 63.100 -0.103 0.000 0.807 27 P CB 1.318 32.971 31.700 -0.080 0.000 1.094 28 R N -0.264 120.112 120.500 -0.206 0.000 2.640 28 R HA 0.295 4.642 4.340 0.012 0.000 0.270 28 R C 1.289 177.341 176.300 -0.413 0.000 1.024 28 R CA 1.096 56.980 56.100 -0.359 0.000 1.085 28 R CB -0.738 29.160 30.300 -0.670 0.000 0.963 28 R HN 0.914 nan 8.270 nan 0.000 0.426 29 G N 1.697 110.380 108.800 -0.195 0.000 2.176 29 G HA2 -0.273 3.694 3.960 0.012 0.000 0.253 29 G HA3 -0.273 3.694 3.960 0.012 0.000 0.253 29 G C 0.194 175.192 174.900 0.164 0.000 0.979 29 G CA 0.154 45.284 45.100 0.050 0.000 0.641 29 G HN 0.594 nan 8.290 nan 0.000 0.530 30 T N 1.366 115.977 114.554 0.094 0.000 2.888 30 T HA 0.524 4.881 4.350 0.012 0.000 0.301 30 T C 0.015 174.812 174.700 0.163 0.000 1.001 30 T CA 1.020 63.182 62.100 0.103 0.000 1.147 30 T CB 0.437 69.306 68.868 0.002 0.000 0.931 30 T HN 1.059 nan 8.240 nan 0.000 0.541 31 F N 2.229 122.150 119.950 -0.047 0.000 2.715 31 F HA 0.845 5.378 4.527 0.010 0.000 0.318 31 F C -1.834 173.910 175.800 -0.093 0.000 1.141 31 F CA -1.771 56.187 58.000 -0.069 0.000 0.950 31 F CB 1.192 40.157 39.000 -0.058 0.000 1.374 31 F HN 0.482 nan 8.300 nan 0.000 0.477 32 L N -0.199 121.019 121.223 -0.009 0.000 2.622 32 L HA 0.885 5.232 4.340 0.012 0.000 0.258 32 L C -2.061 174.924 176.870 0.191 0.000 0.996 32 L CA -1.062 53.703 54.840 -0.126 0.000 0.858 32 L CB 1.613 43.256 42.059 -0.693 0.000 1.449 32 L HN 0.632 nan 8.230 nan 0.000 0.411 33 V N 1.524 121.641 119.914 0.339 0.000 2.495 33 V HA 0.873 5.000 4.120 0.012 0.000 0.298 33 V C -0.184 176.099 176.094 0.315 0.000 1.031 33 V CA -0.328 62.210 62.300 0.396 0.000 0.871 33 V CB 1.743 33.917 31.823 0.584 0.000 0.988 33 V HN 1.046 nan 8.190 nan 0.000 0.432 34 R N 2.562 123.233 120.500 0.286 0.000 2.846 34 R HA 0.703 5.050 4.340 0.012 0.000 0.263 34 R C -0.936 175.574 176.300 0.351 0.000 1.080 34 R CA -1.039 55.169 56.100 0.180 0.000 0.961 34 R CB 1.925 32.286 30.300 0.101 0.000 1.231 34 R HN 0.503 nan 8.270 nan 0.000 0.465 35 E N 0.889 121.239 120.200 0.251 0.000 2.343 35 E HA 0.097 4.454 4.350 0.012 0.000 0.269 35 E C -0.569 176.094 176.600 0.105 0.000 1.047 35 E CA -0.371 56.161 56.400 0.220 0.000 0.874 35 E CB 1.496 31.284 29.700 0.148 0.000 1.033 35 E HN 0.467 nan 8.360 nan 0.000 0.409 36 S N 1.722 117.446 115.700 0.040 0.000 2.564 36 S HA -0.016 4.461 4.470 0.012 0.000 0.278 36 S C 0.857 175.454 174.600 -0.005 0.000 1.333 36 S CA -0.146 58.061 58.200 0.013 0.000 1.048 36 S CB 0.692 63.883 63.200 -0.014 0.000 0.900 36 S HN 0.499 nan 8.310 nan 0.000 0.505 37 E N 1.962 122.153 120.200 -0.015 0.000 2.106 37 E HA -0.086 4.271 4.350 0.012 0.000 0.192 37 E C 1.588 178.176 176.600 -0.020 0.000 0.984 37 E CA 1.634 58.023 56.400 -0.019 0.000 0.806 37 E CB 0.021 29.702 29.700 -0.032 0.000 0.750 37 E HN 0.947 nan 8.360 nan 0.000 0.458 38 T N -3.033 111.507 114.554 -0.024 0.000 2.955 38 T HA 0.072 4.429 4.350 0.012 0.000 0.251 38 T C 0.909 175.595 174.700 -0.023 0.000 1.002 38 T CA -0.235 61.851 62.100 -0.022 0.000 0.970 38 T CB 0.442 69.297 68.868 -0.022 0.000 1.091 38 T HN -0.195 nan 8.240 nan 0.000 0.495 39 T N 3.469 118.006 114.554 -0.028 0.000 2.747 39 T HA 0.460 4.817 4.350 0.012 0.000 0.301 39 T C -0.208 174.460 174.700 -0.055 0.000 0.952 39 T CA -0.574 61.505 62.100 -0.035 0.000 0.983 39 T CB 1.220 70.070 68.868 -0.030 0.000 0.930 39 T HN 0.239 nan 8.240 nan 0.000 0.494 40 K N 2.549 122.921 120.400 -0.048 0.000 2.484 40 K HA 0.324 4.651 4.320 0.012 0.000 0.280 40 K C 1.372 177.921 176.600 -0.086 0.000 1.013 40 K CA 1.108 57.362 56.287 -0.056 0.000 1.029 40 K CB -0.364 32.114 32.500 -0.036 0.000 0.902 40 K HN 0.747 nan 8.250 nan 0.000 0.481 41 G N 1.701 110.425 108.800 -0.126 0.000 2.168 41 G HA2 -0.239 3.728 3.960 0.012 0.000 0.263 41 G HA3 -0.239 3.728 3.960 0.012 0.000 0.263 41 G C 0.084 174.825 174.900 -0.264 0.000 0.977 41 G CA 0.360 45.356 45.100 -0.173 0.000 0.659 41 G HN 0.960 nan 8.290 nan 0.000 0.533 42 A N -1.060 121.596 122.820 -0.273 0.000 2.354 42 A HA 0.944 5.271 4.320 0.012 0.000 0.321 42 A C -0.500 176.881 177.584 -0.338 0.000 1.125 42 A CA -0.745 51.156 52.037 -0.226 0.000 0.799 42 A CB 1.264 20.217 19.000 -0.078 0.000 1.293 42 A HN 0.606 nan 8.150 nan 0.000 0.452 46 S N 3.595 119.385 115.700 0.149 0.000 2.437 46 S HA 0.912 5.389 4.470 0.012 0.000 0.305 46 S C -0.684 173.929 174.600 0.022 0.000 1.109 46 S CA -0.566 57.650 58.200 0.027 0.000 1.099 46 S CB 1.690 64.936 63.200 0.076 0.000 1.004 46 S HN 0.466 nan 8.310 nan 0.000 0.475 47 V N 2.816 122.703 119.914 -0.045 0.000 2.656 47 V HA 0.559 4.686 4.120 0.012 0.000 0.307 47 V C 0.167 176.248 176.094 -0.022 0.000 1.051 47 V CA -0.996 61.333 62.300 0.048 0.000 0.893 47 V CB 2.032 33.946 31.823 0.153 0.000 0.999 47 V HN 0.934 nan 8.190 nan 0.000 0.426 48 S N 2.239 117.942 115.700 0.004 0.000 2.584 48 S HA 0.673 5.150 4.470 0.012 0.000 0.273 48 S C -0.728 173.875 174.600 0.005 0.000 1.311 48 S CA -0.324 57.869 58.200 -0.013 0.000 1.034 48 S CB 1.761 64.956 63.200 -0.010 0.000 0.939 48 S HN 0.823 nan 8.310 nan 0.000 0.513 49 D N -0.209 120.203 120.400 0.020 0.000 2.592 49 D HA 0.699 5.346 4.640 0.012 0.000 0.263 49 D C -1.839 174.533 176.300 0.119 0.000 1.132 49 D CA -0.644 53.385 54.000 0.048 0.000 0.996 49 D CB 1.719 42.545 40.800 0.044 0.000 1.442 49 D HN 0.515 nan 8.370 nan 0.000 0.486 50 F N 1.332 121.261 119.950 -0.034 0.000 2.623 50 F HA 0.402 4.936 4.527 0.011 0.000 0.323 50 F C -1.939 173.859 175.800 -0.004 0.000 1.158 50 F CA -0.527 57.459 58.000 -0.025 0.000 1.030 50 F CB 1.327 40.303 39.000 -0.039 0.000 1.280 50 F HN 0.346 nan 8.300 nan 0.000 0.474 51 D N 2.814 122.824 120.400 -0.650 0.000 2.583 51 D HA 0.295 4.942 4.640 0.012 0.000 0.248 51 D C -0.462 175.498 176.300 -0.566 0.000 1.209 51 D CA -0.706 53.072 54.000 -0.371 0.000 0.848 51 D CB 0.795 41.517 40.800 -0.131 0.000 1.431 51 D HN 0.253 nan 8.370 nan 0.000 0.436 52 N N -0.308 118.253 118.700 -0.232 0.000 2.453 52 N HA -0.009 4.738 4.740 0.012 0.000 0.183 52 N C 1.416 176.835 175.510 -0.152 0.000 1.041 52 N CA 1.126 54.082 53.050 -0.156 0.000 0.900 52 N CB -0.193 38.282 38.487 -0.021 0.000 0.961 52 N HN 0.582 nan 8.380 nan 0.000 0.443 53 A N 1.310 124.042 122.820 -0.146 0.000 1.835 53 A HA -0.028 4.299 4.320 0.012 0.000 0.213 53 A C 1.959 179.463 177.584 -0.133 0.000 1.210 53 A CA 1.162 53.135 52.037 -0.107 0.000 0.605 53 A CB -0.113 18.842 19.000 -0.076 0.000 0.860 53 A HN 0.179 nan 8.150 nan 0.000 0.447 54 K N -1.102 119.193 120.400 -0.176 0.000 2.361 54 K HA 0.334 4.661 4.320 0.012 0.000 0.194 54 K C 1.117 177.572 176.600 -0.241 0.000 1.032 54 K CA 0.401 56.588 56.287 -0.167 0.000 1.048 54 K CB 0.169 32.590 32.500 -0.132 0.000 0.842 54 K HN 0.659 nan 8.250 nan 0.000 0.526 55 G N 2.116 110.641 108.800 -0.458 0.000 2.539 55 G HA2 -0.308 3.659 3.960 0.012 0.000 0.256 55 G HA3 -0.308 3.659 3.960 0.012 0.000 0.256 55 G C -0.701 173.889 174.900 -0.517 0.000 1.233 55 G CA -0.298 44.416 45.100 -0.644 0.000 0.936 55 G HN 0.180 nan 8.290 nan 0.000 0.571 56 L N 2.365 123.546 121.223 -0.070 0.000 2.360 56 L HA 0.605 4.952 4.340 0.012 0.000 0.276 56 L C 0.528 177.403 176.870 0.009 0.000 1.121 56 L CA 0.595 55.506 54.840 0.118 0.000 0.845 56 L CB -0.012 42.172 42.059 0.209 0.000 1.143 56 L HN 1.150 nan 8.230 nan 0.000 0.452 57 N N 2.733 121.431 118.700 -0.002 0.000 2.732 57 N HA 0.742 5.489 4.740 0.012 0.000 0.259 57 N C -1.911 173.572 175.510 -0.047 0.000 1.402 57 N CA -1.050 51.981 53.050 -0.031 0.000 0.829 57 N CB 1.738 40.193 38.487 -0.053 0.000 1.495 57 N HN 0.192 nan 8.380 nan 0.000 0.511 58 V N 0.093 119.955 119.914 -0.086 0.000 2.656 58 V HA 0.554 4.681 4.120 0.012 0.000 0.307 58 V C -0.659 175.248 176.094 -0.312 0.000 1.051 58 V CA -0.720 61.468 62.300 -0.186 0.000 0.893 58 V CB 1.619 33.329 31.823 -0.190 0.000 0.999 58 V HN 0.620 nan 8.190 nan 0.000 0.426 59 K N 2.742 122.899 120.400 -0.405 0.000 2.267 59 K HA 0.626 4.953 4.320 0.012 0.000 0.246 59 K C -1.036 175.071 176.600 -0.822 0.000 0.954 59 K CA -0.690 55.283 56.287 -0.523 0.000 0.824 59 K CB 1.851 34.109 32.500 -0.404 0.000 1.167 59 K HN 0.729 nan 8.250 nan 0.000 0.431 60 H N 1.798 120.562 119.070 -0.510 0.000 2.609 60 H HA 0.328 4.890 4.556 0.011 0.000 0.344 60 H C -0.878 174.120 175.328 -0.550 0.000 1.040 60 H CA -0.446 55.377 56.048 -0.375 0.000 1.216 60 H CB 1.150 30.807 29.762 -0.174 0.000 1.529 60 H HN 0.450 nan 8.280 nan 0.000 0.519 61 Y N 0.857 121.211 120.300 0.089 0.000 2.409 61 Y HA 0.223 4.780 4.550 0.012 0.000 0.343 61 Y C 0.543 176.481 175.900 0.063 0.000 0.973 61 Y CA -0.865 57.260 58.100 0.041 0.000 1.064 61 Y CB 2.172 40.608 38.460 -0.040 0.000 1.207 61 Y HN 0.375 nan 8.280 nan 0.000 0.452 62 K N 4.049 124.567 120.400 0.197 0.000 2.258 62 K HA 0.460 4.787 4.320 0.012 0.000 0.284 62 K C -1.092 175.591 176.600 0.139 0.000 1.051 62 K CA -0.201 56.173 56.287 0.145 0.000 0.923 62 K CB 0.430 32.987 32.500 0.095 0.000 1.046 62 K HN 0.701 nan 8.250 nan 0.000 0.474 63 I N 5.670 126.339 120.570 0.165 0.000 2.312 63 I HA 0.248 4.425 4.170 0.012 0.000 0.290 63 I C 0.278 176.457 176.117 0.103 0.000 1.008 63 I CA -0.621 60.781 61.300 0.170 0.000 1.226 63 I CB 1.216 39.392 38.000 0.293 0.000 1.371 63 I HN 0.492 nan 8.210 nan 0.000 0.468 64 R N 4.444 124.848 120.500 -0.161 0.000 2.457 64 R HA 0.466 4.813 4.340 0.012 0.000 0.284 64 R C -0.476 175.582 176.300 -0.404 0.000 1.024 64 R CA -0.884 55.007 56.100 -0.347 0.000 1.025 64 R CB 1.469 31.407 30.300 -0.603 0.000 1.063 64 R HN 0.297 nan 8.270 nan 0.000 0.493 65 K N 3.010 123.230 120.400 -0.300 0.000 2.376 65 K HA 0.312 4.639 4.320 0.012 0.000 0.257 65 K C -1.266 175.170 176.600 -0.273 0.000 0.939 65 K CA -0.363 55.672 56.287 -0.420 0.000 0.809 65 K CB 0.990 33.274 32.500 -0.360 0.000 1.121 65 K HN 0.430 nan 8.250 nan 0.000 0.425 66 L N 3.321 124.408 121.223 -0.225 0.000 2.421 66 L HA 0.308 4.655 4.340 0.012 0.000 0.263 66 L C 0.543 177.355 176.870 -0.096 0.000 1.122 66 L CA -0.345 54.450 54.840 -0.074 0.000 0.804 66 L CB 1.082 43.160 42.059 0.031 0.000 1.150 66 L HN 0.799 nan 8.230 nan 0.000 0.457 67 D N -0.799 119.572 120.400 -0.047 0.000 2.312 67 D HA -0.094 4.553 4.640 0.012 0.000 0.211 67 D C 1.681 177.964 176.300 -0.028 0.000 0.964 67 D CA 0.708 54.685 54.000 -0.038 0.000 0.877 67 D CB 0.340 41.128 40.800 -0.021 0.000 0.924 67 D HN 0.450 nan 8.370 nan 0.000 0.515 68 S N -0.736 114.951 115.700 -0.021 0.000 2.515 68 S HA 0.134 4.611 4.470 0.012 0.000 0.231 68 S C 1.560 176.152 174.600 -0.013 0.000 0.987 68 S CA 0.669 58.863 58.200 -0.010 0.000 0.936 68 S CB 0.296 63.494 63.200 -0.003 0.000 0.766 68 S HN 0.426 nan 8.310 nan 0.000 0.528 69 G N 0.850 109.623 108.800 -0.046 0.000 2.164 69 G HA2 -0.013 3.954 3.960 0.012 0.000 0.212 69 G HA3 -0.013 3.954 3.960 0.012 0.000 0.212 69 G C 0.023 174.891 174.900 -0.054 0.000 1.031 69 G CA -0.419 44.646 45.100 -0.057 0.000 0.730 69 G HN 0.819 nan 8.290 nan 0.000 0.501 70 G N -0.988 107.757 108.800 -0.092 0.000 2.448 70 G HA2 0.760 4.727 3.960 0.012 0.000 0.324 70 G HA3 0.760 4.727 3.960 0.012 0.000 0.324 70 G C -0.834 174.008 174.900 -0.096 0.000 1.203 70 G CA -1.103 44.014 45.100 0.027 0.000 0.954 70 G HN 0.274 nan 8.290 nan 0.000 0.480 71 F N 0.723 120.803 119.950 0.216 0.000 2.480 71 F HA 0.696 5.229 4.527 0.009 0.000 0.329 71 F C -0.180 175.820 175.800 0.333 0.000 1.091 71 F CA -0.420 57.692 58.000 0.187 0.000 0.972 71 F CB 2.236 41.352 39.000 0.194 0.000 1.150 71 F HN 0.625 nan 8.300 nan 0.000 0.467 72 Y N 0.310 120.834 120.300 0.372 0.000 2.662 72 Y HA 0.545 5.102 4.550 0.010 0.000 0.334 72 Y C -0.905 175.135 175.900 0.234 0.000 1.185 72 Y CA -1.438 56.850 58.100 0.314 0.000 1.074 72 Y CB 0.460 39.020 38.460 0.167 0.000 1.330 72 Y HN 0.445 nan 8.280 nan 0.000 0.458 73 I N 0.583 121.399 120.570 0.411 0.000 2.810 73 I HA 0.056 4.233 4.170 0.012 0.000 0.262 73 I C 0.677 177.011 176.117 0.362 0.000 1.131 73 I CA 0.975 62.424 61.300 0.247 0.000 1.453 73 I CB 0.630 38.655 38.000 0.041 0.000 1.161 73 I HN 0.759 nan 8.210 nan 0.000 0.444 74 T N -0.506 114.265 114.554 0.361 0.000 2.807 74 T HA 0.175 4.532 4.350 0.012 0.000 0.279 74 T C 1.109 175.824 174.700 0.025 0.000 0.993 74 T CA -0.280 61.944 62.100 0.207 0.000 0.970 74 T CB 1.373 70.310 68.868 0.115 0.000 0.950 74 T HN 0.249 nan 8.240 nan 0.000 0.441 75 S N 4.704 120.242 115.700 -0.270 0.000 2.465 75 S HA -0.103 4.374 4.470 0.012 0.000 0.241 75 S C 1.705 176.050 174.600 -0.424 0.000 1.000 75 S CA 0.613 58.351 58.200 -0.771 0.000 0.964 75 S CB -0.326 62.520 63.200 -0.590 0.000 0.763 75 S HN 0.812 nan 8.310 nan 0.000 0.512 76 R N 0.760 121.129 120.500 -0.218 0.000 2.236 76 R HA 0.108 4.455 4.340 0.012 0.000 0.208 76 R C -0.021 176.165 176.300 -0.190 0.000 1.036 76 R CA 0.914 56.913 56.100 -0.169 0.000 1.001 76 R CB -0.073 30.169 30.300 -0.097 0.000 0.896 76 R HN 0.326 nan 8.270 nan 0.000 0.464 77 T N 1.655 116.098 114.554 -0.186 0.000 3.009 77 T HA 0.256 4.613 4.350 0.012 0.000 0.346 77 T C -0.662 173.814 174.700 -0.372 0.000 1.092 77 T CA -0.556 61.365 62.100 -0.298 0.000 1.080 77 T CB 1.426 70.189 68.868 -0.176 0.000 1.037 77 T HN 0.047 nan 8.240 nan 0.000 0.487 78 Q N 1.940 121.398 119.800 -0.570 0.000 2.248 78 Q HA 0.777 5.124 4.340 0.012 0.000 0.263 78 Q C -1.132 174.281 176.000 -0.979 0.000 1.007 78 Q CA -0.946 54.593 55.803 -0.439 0.000 0.877 78 Q CB 1.960 30.597 28.738 -0.168 0.000 1.315 78 Q HN 0.478 nan 8.270 nan 0.000 0.454 79 F N -0.108 119.909 119.950 0.112 0.000 2.588 79 F HA 0.336 4.868 4.527 0.008 0.000 0.314 79 F C 0.907 176.822 175.800 0.191 0.000 1.069 79 F CA -1.005 57.054 58.000 0.097 0.000 0.931 79 F CB 1.207 40.252 39.000 0.076 0.000 1.260 79 F HN 0.396 nan 8.300 nan 0.000 0.465 80 N N 0.095 118.970 118.700 0.292 0.000 2.457 80 N HA -0.026 4.721 4.740 0.012 0.000 0.180 80 N C -0.055 175.675 175.510 0.367 0.000 1.050 80 N CA 0.676 53.882 53.050 0.259 0.000 0.906 80 N CB 0.135 38.717 38.487 0.159 0.000 0.968 80 N HN 0.610 nan 8.380 nan 0.000 0.445 81 S N -1.555 114.349 115.700 0.340 0.000 2.596 81 S HA 0.318 4.795 4.470 0.012 0.000 0.270 81 S C 0.446 174.910 174.600 -0.227 0.000 1.155 81 S CA -0.774 57.495 58.200 0.114 0.000 0.827 81 S CB 1.115 64.349 63.200 0.057 0.000 1.130 81 S HN -0.126 nan 8.310 nan 0.000 0.467 82 L N 1.324 122.064 121.223 -0.806 0.000 2.093 82 L HA 0.072 4.419 4.340 0.012 0.000 0.208 82 L C 2.544 179.275 176.870 -0.232 0.000 1.085 82 L CA 2.047 56.475 54.840 -0.686 0.000 0.755 82 L CB -1.325 40.272 42.059 -0.771 0.000 0.904 82 L HN 0.883 nan 8.230 nan 0.000 0.435 83 Q N -0.755 119.024 119.800 -0.037 0.000 2.061 83 Q HA -0.252 4.095 4.340 0.012 0.000 0.204 83 Q C 2.255 178.243 176.000 -0.020 0.000 0.984 83 Q CA 2.094 57.967 55.803 0.117 0.000 0.846 83 Q CB -0.301 28.523 28.738 0.143 0.000 0.902 83 Q HN 0.586 nan 8.270 nan 0.000 0.421 84 Q N -0.227 119.556 119.800 -0.029 0.000 2.167 84 Q HA -0.086 4.261 4.340 0.012 0.000 0.202 84 Q C 2.095 177.892 176.000 -0.338 0.000 0.970 84 Q CA 0.924 56.710 55.803 -0.029 0.000 0.855 84 Q CB -0.150 28.682 28.738 0.156 0.000 0.911 84 Q HN 0.395 nan 8.270 nan 0.000 0.438 85 L N 0.051 120.952 121.223 -0.538 0.000 2.056 85 L HA -0.165 4.182 4.340 0.012 0.000 0.207 85 L C 2.114 178.681 176.870 -0.505 0.000 1.078 85 L CA 0.898 55.134 54.840 -1.006 0.000 0.749 85 L CB -0.105 41.678 42.059 -0.460 0.000 0.901 85 L HN 0.024 nan 8.230 nan 0.000 0.433 86 V N 0.258 119.925 119.914 -0.412 0.000 2.343 86 V HA -0.280 3.847 4.120 0.012 0.000 0.247 86 V C 2.810 178.713 176.094 -0.318 0.000 1.051 86 V CA 1.662 63.683 62.300 -0.466 0.000 1.036 86 V CB -0.968 30.391 31.823 -0.774 0.000 0.654 86 V HN 0.612 nan 8.190 nan 0.000 0.451 87 A N -0.957 121.737 122.820 -0.211 0.000 1.902 87 A HA -0.273 4.054 4.320 0.012 0.000 0.217 87 A C 2.158 179.679 177.584 -0.105 0.000 1.181 87 A CA 2.083 54.054 52.037 -0.110 0.000 0.623 87 A CB -0.777 18.206 19.000 -0.029 0.000 0.818 87 A HN 0.660 nan 8.150 nan 0.000 0.443 88 Y N -0.977 119.135 120.300 -0.314 0.000 2.145 88 Y HA -0.250 4.306 4.550 0.010 0.000 0.286 88 Y C 1.948 177.670 175.900 -0.296 0.000 1.145 88 Y CA 2.000 59.914 58.100 -0.309 0.000 1.148 88 Y CB -0.369 37.746 38.460 -0.576 0.000 0.981 88 Y HN 0.379 nan 8.280 nan 0.000 0.507 89 Y N -0.589 119.654 120.300 -0.096 0.000 2.578 89 Y HA -0.065 4.492 4.550 0.012 0.000 0.297 89 Y C 2.271 178.021 175.900 -0.249 0.000 1.176 89 Y CA 0.799 58.796 58.100 -0.171 0.000 1.315 89 Y CB -0.020 38.317 38.460 -0.205 0.000 1.031 89 Y HN 0.078 nan 8.280 nan 0.000 0.524 90 S N -0.723 114.882 115.700 -0.158 0.000 2.528 90 S HA -0.006 4.471 4.470 0.012 0.000 0.219 90 S C 1.686 176.188 174.600 -0.164 0.000 0.985 90 S CA 0.530 58.637 58.200 -0.154 0.000 0.914 90 S CB 0.108 63.230 63.200 -0.130 0.000 0.776 90 S HN 0.335 nan 8.310 nan 0.000 0.526 91 K N 0.357 120.611 120.400 -0.243 0.000 2.399 91 K HA 0.218 4.545 4.320 0.012 0.000 0.196 91 K C -0.115 176.114 176.600 -0.617 0.000 1.103 91 K CA 0.388 56.431 56.287 -0.407 0.000 0.986 91 K CB 0.431 32.631 32.500 -0.499 0.000 0.952 91 K HN 0.422 nan 8.250 nan 0.000 0.541 92 H N -0.738 118.081 119.070 -0.417 0.000 2.589 92 H HA 0.370 4.933 4.556 0.011 0.000 0.351 92 H C 0.330 175.557 175.328 -0.168 0.000 1.074 92 H CA -0.252 55.581 56.048 -0.357 0.000 1.203 92 H CB 2.367 31.759 29.762 -0.618 0.000 1.558 92 H HN -0.034 nan 8.280 nan 0.000 0.522 93 A N 2.701 125.514 122.820 -0.013 0.000 1.903 93 A HA -0.068 4.259 4.320 0.012 0.000 0.213 93 A C 0.728 178.371 177.584 0.100 0.000 1.185 93 A CA 1.078 53.118 52.037 0.004 0.000 0.628 93 A CB -0.012 18.936 19.000 -0.087 0.000 0.830 93 A HN 0.890 nan 8.150 nan 0.000 0.446 94 D N -1.839 118.626 120.400 0.109 0.000 3.899 94 D HA -0.222 4.425 4.640 0.012 0.000 0.146 94 D C 1.212 177.559 176.300 0.079 0.000 0.820 94 D CA 2.302 56.385 54.000 0.137 0.000 1.056 94 D CB -1.485 39.479 40.800 0.272 0.000 0.474 94 D HN 0.535 nan 8.370 nan 0.000 0.457 95 G N 0.151 108.993 108.800 0.069 0.000 3.189 95 G HA2 0.412 4.379 3.960 0.012 0.000 0.225 95 G HA3 0.412 4.379 3.960 0.012 0.000 0.225 95 G C 0.635 175.489 174.900 -0.076 0.000 1.159 95 G CA -0.100 45.007 45.100 0.010 0.000 0.763 95 G HN 0.282 nan 8.290 nan 0.000 0.549 96 L N 0.372 121.499 121.223 -0.161 0.000 2.456 96 L HA 0.134 4.481 4.340 0.012 0.000 0.257 96 L C 2.324 179.173 176.870 -0.035 0.000 1.162 96 L CA -0.941 53.710 54.840 -0.315 0.000 0.808 96 L CB 1.088 42.876 42.059 -0.451 0.000 1.136 96 L HN 0.260 nan 8.230 nan 0.000 0.466 97 C N -1.408 117.962 119.300 0.116 0.000 2.419 97 C HA 0.001 4.468 4.460 0.012 0.000 0.283 97 C C 0.867 175.963 174.990 0.177 0.000 1.373 97 C CA 0.230 59.347 59.018 0.165 0.000 1.781 97 C CB -1.229 26.635 27.740 0.207 0.000 1.886 97 C HN 0.851 nan 8.230 nan 0.000 0.520 98 H N 0.331 119.414 119.070 0.021 0.000 3.005 98 H HA 0.316 4.879 4.556 0.011 0.000 0.311 98 H C -0.869 174.447 175.328 -0.019 0.000 1.366 98 H CA -0.429 55.627 56.048 0.012 0.000 1.210 98 H CB 1.287 31.069 29.762 0.034 0.000 1.894 98 H HN 0.488 nan 8.280 nan 0.000 0.520 99 R N 2.940 123.304 120.500 -0.227 0.000 2.641 99 R HA 0.339 4.686 4.340 0.012 0.000 0.269 99 R C -0.347 176.009 176.300 0.094 0.000 1.074 99 R CA -0.556 55.501 56.100 -0.072 0.000 1.133 99 R CB 0.587 30.791 30.300 -0.161 0.000 1.029 99 R HN 0.259 nan 8.270 nan 0.000 0.488 100 L N 2.706 123.888 121.223 -0.068 0.000 2.410 100 L HA 0.104 4.451 4.340 0.012 0.000 0.273 100 L C 1.255 178.142 176.870 0.028 0.000 1.152 100 L CA -0.066 54.677 54.840 -0.162 0.000 0.855 100 L CB 1.105 42.707 42.059 -0.762 0.000 1.129 100 L HN 1.058 nan 8.230 nan 0.000 0.463 101 T N -2.353 112.320 114.554 0.198 0.000 3.182 101 T HA 0.091 4.448 4.350 0.012 0.000 0.244 101 T C 0.694 175.538 174.700 0.240 0.000 0.981 101 T CA 0.449 62.660 62.100 0.185 0.000 1.182 101 T CB 0.625 69.575 68.868 0.137 0.000 1.043 101 T HN 0.570 nan 8.240 nan 0.000 0.424 102 T N 1.503 116.207 114.554 0.250 0.000 2.893 102 T HA 0.635 4.992 4.350 0.012 0.000 0.293 102 T C -0.713 173.962 174.700 -0.042 0.000 1.027 102 T CA -0.669 61.511 62.100 0.134 0.000 0.988 102 T CB 1.823 70.726 68.868 0.058 0.000 1.043 102 T HN 0.211 nan 8.240 nan 0.000 0.461 103 V N 3.394 123.208 119.914 -0.167 0.000 2.585 103 V HA 0.155 4.282 4.120 0.012 0.000 0.296 103 V C 1.546 177.526 176.094 -0.189 0.000 1.035 103 V CA -0.754 61.311 62.300 -0.391 0.000 1.084 103 V CB 0.323 32.066 31.823 -0.132 0.000 0.953 103 V HN 1.194 nan 8.190 nan 0.000 0.483 104 C N 8.653 127.797 119.300 -0.259 0.000 2.523 104 C HA 0.179 4.646 4.460 0.012 0.000 0.406 104 C C -1.146 173.862 174.990 0.028 0.000 1.449 104 C CA -0.934 57.993 59.018 -0.152 0.000 1.588 104 C CB -0.479 27.058 27.740 -0.337 0.000 2.514 104 C HN 0.828 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.140 63.100 0.066 0.000 0.800 105 P CB 0.000 31.716 31.700 0.027 0.000 0.726