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 2jjw_1_A DATA FIRST_RESID 4 DATA SEQUENCE LQMIQPEKLL LVTVGKTATL HcTVTSLLPV GPVLWFRGVG PGRELIYNQK DATA SEQUENCE EGHFPRVTTV SDLTKRNNMD FSIRISSITP ADVGTYYcVK FRKXXXXNVE DATA SEQUENCE FKSGPGTEMA LGAKP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.904 176.870 0.057 0.000 1.165 4 L CA 0.000 54.906 54.840 0.109 0.000 0.813 4 L CB 0.000 42.186 42.059 0.212 0.000 0.961 5 Q N 5.241 125.067 119.800 0.043 0.000 2.342 5 Q HA 0.649 4.984 4.340 -0.007 0.000 0.267 5 Q C -1.113 174.900 176.000 0.023 0.000 1.038 5 Q CA -0.966 54.848 55.803 0.019 0.000 0.832 5 Q CB 2.675 31.425 28.738 0.019 0.000 1.323 5 Q HN 0.458 nan 8.270 nan 0.000 0.448 6 M N 3.295 122.895 119.600 0.001 0.000 2.047 6 M HA 0.435 4.911 4.480 -0.007 0.000 0.342 6 M C -0.806 175.503 176.300 0.014 0.000 1.058 6 M CA -0.169 55.127 55.300 -0.006 0.000 0.991 6 M CB 0.265 32.833 32.600 -0.052 0.000 1.474 6 M HN 0.545 nan 8.290 nan 0.000 0.419 7 I N 3.503 124.099 120.570 0.044 0.000 2.336 7 I HA 0.274 4.440 4.170 -0.007 0.000 0.292 7 I C 0.102 176.269 176.117 0.083 0.000 0.991 7 I CA -0.407 60.926 61.300 0.056 0.000 1.227 7 I CB 1.071 39.108 38.000 0.061 0.000 1.366 7 I HN 0.550 nan 8.210 nan 0.000 0.466 8 Q N 7.898 127.747 119.800 0.081 0.000 2.454 8 Q HA 0.262 4.597 4.340 -0.007 0.000 0.255 8 Q C -1.748 174.311 176.000 0.098 0.000 1.034 8 Q CA -1.632 54.243 55.803 0.121 0.000 0.736 8 Q CB 2.014 30.823 28.738 0.118 0.000 1.210 8 Q HN 0.455 nan 8.270 nan 0.000 0.500 9 P HA -0.160 nan 4.420 nan 0.000 0.220 9 P C -0.373 176.960 177.300 0.055 0.000 1.148 9 P CA 1.016 64.150 63.100 0.057 0.000 0.803 9 P CB 0.519 32.235 31.700 0.027 0.000 0.782 10 E N -0.072 120.177 120.200 0.081 0.000 2.109 10 E HA 0.169 4.514 4.350 -0.007 0.000 0.278 10 E C 0.977 177.611 176.600 0.057 0.000 0.954 10 E CA -0.300 56.140 56.400 0.067 0.000 0.779 10 E CB 1.069 30.822 29.700 0.088 0.000 1.093 10 E HN 0.012 nan 8.360 nan 0.000 0.401 11 K N 2.022 122.446 120.400 0.039 0.000 2.155 11 K HA 0.059 4.374 4.320 -0.007 0.000 0.203 11 K C 0.337 176.953 176.600 0.027 0.000 1.052 11 K CA 0.702 57.008 56.287 0.030 0.000 0.948 11 K CB 0.234 32.749 32.500 0.025 0.000 0.728 11 K HN 0.371 nan 8.250 nan 0.000 0.448 12 L N 0.382 121.620 121.223 0.026 0.000 2.505 12 L HA 0.376 4.712 4.340 -0.007 0.000 0.259 12 L C -1.983 174.895 176.870 0.014 0.000 0.952 12 L CA -0.682 54.171 54.840 0.021 0.000 0.840 12 L CB 1.588 43.659 42.059 0.020 0.000 1.358 12 L HN -0.128 nan 8.230 nan 0.000 0.409 13 L N 4.875 126.100 121.223 0.003 0.000 2.356 13 L HA 0.505 4.841 4.340 -0.007 0.000 0.277 13 L C -1.080 175.783 176.870 -0.011 0.000 0.996 13 L CA -0.739 54.093 54.840 -0.012 0.000 0.822 13 L CB 1.938 43.971 42.059 -0.044 0.000 1.256 13 L HN 0.451 nan 8.230 nan 0.000 0.413 14 L N 5.450 126.668 121.223 -0.008 0.000 2.262 14 L HA 0.579 4.914 4.340 -0.007 0.000 0.288 14 L C -0.169 176.692 176.870 -0.016 0.000 1.035 14 L CA -0.194 54.642 54.840 -0.007 0.000 0.820 14 L CB 1.405 43.463 42.059 -0.001 0.000 1.204 14 L HN 0.408 nan 8.230 nan 0.000 0.424 15 V N 1.484 121.386 119.914 -0.020 0.000 3.113 15 V HA 0.936 5.052 4.120 -0.007 0.000 0.316 15 V C -0.084 175.999 176.094 -0.019 0.000 1.125 15 V CA -0.144 62.139 62.300 -0.029 0.000 1.026 15 V CB 1.798 33.591 31.823 -0.049 0.000 1.080 15 V HN 0.809 nan 8.190 nan 0.000 0.444 16 T N -1.235 113.307 114.554 -0.021 0.000 2.930 16 T HA 0.716 5.061 4.350 -0.007 0.000 0.290 16 T C -0.218 174.473 174.700 -0.016 0.000 1.052 16 T CA -0.745 61.346 62.100 -0.014 0.000 1.017 16 T CB 1.509 70.369 68.868 -0.012 0.000 1.137 16 T HN 0.866 nan 8.240 nan 0.000 0.511 17 V N 1.869 121.777 119.914 -0.010 0.000 2.673 17 V HA 0.427 4.543 4.120 -0.007 0.000 0.303 17 V C 1.786 177.872 176.094 -0.014 0.000 1.046 17 V CA 1.590 63.885 62.300 -0.010 0.000 1.126 17 V CB 0.051 31.872 31.823 -0.004 0.000 0.934 17 V HN 1.485 nan 8.190 nan 0.000 0.487 18 G N 3.630 112.420 108.800 -0.016 0.000 2.234 18 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.235 18 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.235 18 G C 0.329 175.213 174.900 -0.027 0.000 0.997 18 G CA -0.100 44.989 45.100 -0.019 0.000 0.623 18 G HN 0.540 nan 8.290 nan 0.000 0.514 19 K N 1.080 121.460 120.400 -0.033 0.000 2.138 19 K HA 0.559 4.875 4.320 -0.007 0.000 0.251 19 K C 0.166 176.730 176.600 -0.060 0.000 1.015 19 K CA 0.000 56.261 56.287 -0.043 0.000 0.917 19 K CB 0.450 32.924 32.500 -0.044 0.000 1.021 19 K HN 0.135 nan 8.250 nan 0.000 0.485 20 T N 1.122 115.634 114.554 -0.070 0.000 2.767 20 T HA 0.457 4.803 4.350 -0.007 0.000 0.288 20 T C -0.346 174.282 174.700 -0.120 0.000 0.963 20 T CA -0.528 61.514 62.100 -0.096 0.000 1.019 20 T CB 1.028 69.843 68.868 -0.090 0.000 0.923 20 T HN 0.535 nan 8.240 nan 0.000 0.468 21 A N 3.192 125.913 122.820 -0.164 0.000 2.324 21 A HA 0.702 5.017 4.320 -0.007 0.000 0.330 21 A C 0.241 177.664 177.584 -0.269 0.000 1.165 21 A CA -0.709 51.210 52.037 -0.197 0.000 0.813 21 A CB 0.693 19.559 19.000 -0.224 0.000 1.197 21 A HN 0.690 nan 8.150 nan 0.000 0.484 22 T N 3.036 117.426 114.554 -0.272 0.000 2.758 22 T HA 0.497 4.842 4.350 -0.007 0.000 0.285 22 T C -0.398 174.014 174.700 -0.480 0.000 0.981 22 T CA -0.027 61.834 62.100 -0.399 0.000 0.965 22 T CB 0.316 68.955 68.868 -0.381 0.000 0.927 22 T HN 0.432 nan 8.240 nan 0.000 0.448 23 L N 4.347 125.235 121.223 -0.558 0.000 2.262 23 L HA 0.415 4.750 4.340 -0.007 0.000 0.288 23 L C 0.035 176.730 176.870 -0.291 0.000 1.035 23 L CA -0.768 53.804 54.840 -0.448 0.000 0.820 23 L CB 0.394 42.016 42.059 -0.727 0.000 1.204 23 L HN 0.678 nan 8.230 nan 0.000 0.424 24 H N 1.758 120.880 119.070 0.086 0.000 2.502 24 H HA 0.457 5.009 4.556 -0.007 0.000 0.327 24 H C -0.548 174.965 175.328 0.308 0.000 1.099 24 H CA -0.040 56.105 56.048 0.161 0.000 1.323 24 H CB 1.663 31.475 29.762 0.082 0.000 1.450 24 H HN 0.551 nan 8.280 nan 0.000 0.502 25 c N 3.190 122.061 118.600 0.451 0.000 2.811 25 c HA 0.545 5.111 4.570 -0.007 0.000 0.352 25 c C -0.881 173.393 174.090 0.307 0.000 1.098 25 c CA -0.210 56.323 56.329 0.341 0.000 1.295 25 c CB 0.440 43.126 42.510 0.294 0.000 1.758 25 c HN 0.895 nan 8.230 nan 0.000 0.488 26 T N 4.463 119.151 114.554 0.223 0.000 2.893 26 T HA 0.645 4.991 4.350 -0.007 0.000 0.291 26 T C -0.265 174.552 174.700 0.195 0.000 1.028 26 T CA -0.476 61.757 62.100 0.222 0.000 0.995 26 T CB 1.616 70.568 68.868 0.140 0.000 1.051 26 T HN 1.271 nan 8.240 nan 0.000 0.470 27 V N 0.489 120.553 119.914 0.249 0.000 2.532 27 V HA 0.684 4.800 4.120 -0.007 0.000 0.295 27 V C 1.037 177.209 176.094 0.131 0.000 1.041 27 V CA -0.467 61.931 62.300 0.164 0.000 0.926 27 V CB 1.135 33.061 31.823 0.172 0.000 0.992 27 V HN 1.040 nan 8.190 nan 0.000 0.457 28 T N -0.546 114.063 114.554 0.091 0.000 3.107 28 T HA 0.283 4.628 4.350 -0.007 0.000 0.249 28 T C 0.655 175.398 174.700 0.071 0.000 1.096 28 T CA 0.566 62.710 62.100 0.073 0.000 1.012 28 T CB -0.091 68.809 68.868 0.054 0.000 0.977 28 T HN 1.046 nan 8.240 nan 0.000 0.527 29 S N -0.467 115.283 115.700 0.083 0.000 2.536 29 S HA 0.565 5.030 4.470 -0.007 0.000 0.271 29 S C 0.068 174.716 174.600 0.080 0.000 1.134 29 S CA -0.840 57.403 58.200 0.073 0.000 0.897 29 S CB 1.225 64.465 63.200 0.067 0.000 1.094 29 S HN 0.256 nan 8.310 nan 0.000 0.473 30 L N 3.419 124.682 121.223 0.068 0.000 2.558 30 L HA 0.381 4.716 4.340 -0.007 0.000 0.225 30 L C 0.308 177.199 176.870 0.034 0.000 1.128 30 L CA 0.287 55.169 54.840 0.070 0.000 0.868 30 L CB -0.171 41.927 42.059 0.064 0.000 1.006 30 L HN 0.585 nan 8.230 nan 0.000 0.454 31 L N -2.873 118.357 121.223 0.012 0.000 2.362 31 L HA 0.737 5.072 4.340 -0.007 0.000 0.271 31 L C -2.677 174.153 176.870 -0.067 0.000 1.002 31 L CA -1.972 52.848 54.840 -0.033 0.000 0.818 31 L CB 1.420 43.463 42.059 -0.026 0.000 1.298 31 L HN -0.287 nan 8.230 nan 0.000 0.420 32 P HA 0.132 nan 4.420 nan 0.000 0.274 32 P C -0.392 176.807 177.300 -0.169 0.000 1.246 32 P CA -0.363 62.588 63.100 -0.248 0.000 0.795 32 P CB 1.367 32.755 31.700 -0.520 0.000 1.006 33 V N 0.614 120.457 119.914 -0.119 0.000 2.637 33 V HA 0.546 4.661 4.120 -0.007 0.000 0.296 33 V C 0.983 177.040 176.094 -0.062 0.000 1.046 33 V CA 1.344 63.608 62.300 -0.061 0.000 1.066 33 V CB 0.103 31.905 31.823 -0.034 0.000 0.968 33 V HN 1.073 nan 8.190 nan 0.000 0.483 34 G N 6.245 115.034 108.800 -0.019 0.000 2.361 34 G HA2 0.397 4.352 3.960 -0.007 0.000 0.299 34 G HA3 0.397 4.352 3.960 -0.007 0.000 0.299 34 G C -3.432 171.487 174.900 0.032 0.000 1.544 34 G CA -0.735 44.374 45.100 0.015 0.000 0.860 34 G HN 0.533 nan 8.290 nan 0.000 0.610 35 P HA 0.551 nan 4.420 nan 0.000 0.276 35 P C -0.509 176.798 177.300 0.011 0.000 1.244 35 P CA -0.431 62.685 63.100 0.026 0.000 0.801 35 P CB 1.880 33.569 31.700 -0.017 0.000 1.006 36 V N 2.630 122.486 119.914 -0.098 0.000 2.398 36 V HA 0.268 4.384 4.120 -0.007 0.000 0.286 36 V C 0.244 176.291 176.094 -0.078 0.000 1.026 36 V CA -0.439 61.725 62.300 -0.227 0.000 0.868 36 V CB 1.052 32.359 31.823 -0.860 0.000 0.982 36 V HN 0.359 nan 8.190 nan 0.000 0.443 37 L N 4.104 125.296 121.223 -0.051 0.000 2.322 37 L HA 0.621 4.957 4.340 -0.007 0.000 0.269 37 L C -0.791 175.922 176.870 -0.263 0.000 1.012 37 L CA -0.341 54.399 54.840 -0.167 0.000 0.815 37 L CB 1.752 43.618 42.059 -0.321 0.000 1.295 37 L HN 0.578 nan 8.230 nan 0.000 0.438 38 W N 1.360 122.486 121.300 -0.289 0.000 2.520 38 W HA 0.678 5.334 4.660 -0.007 0.000 0.323 38 W C -0.875 175.412 176.519 -0.387 0.000 1.062 38 W CA -0.045 57.205 57.345 -0.158 0.000 1.215 38 W CB 1.333 30.788 29.460 -0.008 0.000 1.340 38 W HN 0.094 nan 8.180 nan 0.000 0.516 39 F N 1.476 121.671 119.950 0.409 0.000 2.577 39 F HA 0.522 5.047 4.527 -0.003 0.000 0.318 39 F C 0.020 175.939 175.800 0.198 0.000 1.065 39 F CA -1.521 56.636 58.000 0.262 0.000 0.929 39 F CB 1.922 41.038 39.000 0.193 0.000 1.237 39 F HN 0.093 nan 8.300 nan 0.000 0.468 40 R N 1.340 121.960 120.500 0.199 0.000 2.295 40 R HA 0.650 4.986 4.340 -0.007 0.000 0.324 40 R C -0.019 176.312 176.300 0.051 0.000 0.968 40 R CA 0.129 56.125 56.100 -0.173 0.000 0.837 40 R CB 0.834 30.865 30.300 -0.448 0.000 1.133 40 R HN 1.000 nan 8.270 nan 0.000 0.450 41 G N 1.527 110.418 108.800 0.152 0.000 2.756 41 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.678 41 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.678 41 G C -0.822 174.115 174.900 0.062 0.000 1.349 41 G CA -0.461 44.736 45.100 0.161 0.000 0.847 41 G HN 1.100 nan 8.290 nan 0.000 0.548 42 V N -1.985 117.876 119.914 -0.088 0.000 3.113 42 V HA 1.095 5.211 4.120 -0.007 0.000 0.316 42 V C 1.301 177.284 176.094 -0.185 0.000 1.125 42 V CA 0.387 62.526 62.300 -0.268 0.000 1.026 42 V CB 1.072 32.671 31.823 -0.374 0.000 1.080 42 V HN 3.166 nan 8.190 nan 0.000 0.444 43 G N 1.725 110.394 108.800 -0.218 0.000 2.828 43 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.463 43 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.463 43 G C -1.768 173.046 174.900 -0.143 0.000 1.394 43 G CA -0.015 44.991 45.100 -0.157 0.000 0.862 43 G HN 0.829 nan 8.290 nan 0.000 0.540 44 P HA 0.010 nan 4.420 nan 0.000 0.218 44 P C 1.842 179.113 177.300 -0.049 0.000 1.148 44 P CA 2.040 65.096 63.100 -0.073 0.000 0.822 44 P CB -0.132 31.540 31.700 -0.047 0.000 0.784 45 G N -0.121 108.655 108.800 -0.040 0.000 2.848 45 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.208 45 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.208 45 G C 0.519 175.419 174.900 0.000 0.000 1.152 45 G CA -0.371 44.721 45.100 -0.012 0.000 0.789 45 G HN 0.344 nan 8.290 nan 0.000 0.531 46 R N 0.252 120.734 120.500 -0.030 0.000 2.694 46 R HA 0.316 4.652 4.340 -0.007 0.000 0.268 46 R C -0.490 175.884 176.300 0.123 0.000 1.061 46 R CA -0.396 55.709 56.100 0.008 0.000 1.133 46 R CB 0.829 31.066 30.300 -0.105 0.000 1.020 46 R HN 0.135 nan 8.270 nan 0.000 0.475 47 E N 2.831 123.148 120.200 0.196 0.000 2.156 47 E HA 0.119 4.465 4.350 -0.007 0.000 0.279 47 E C -0.934 175.894 176.600 0.380 0.000 0.965 47 E CA -1.045 55.498 56.400 0.238 0.000 0.789 47 E CB 1.074 30.862 29.700 0.147 0.000 1.098 47 E HN 0.498 nan 8.360 nan 0.000 0.397 48 L N 6.359 127.803 121.223 0.368 0.000 2.477 48 L HA 0.016 4.352 4.340 -0.007 0.000 0.272 48 L C 0.300 177.246 176.870 0.126 0.000 1.157 48 L CA 0.450 55.394 54.840 0.173 0.000 0.889 48 L CB 0.467 42.626 42.059 0.166 0.000 1.158 48 L HN 0.744 nan 8.230 nan 0.000 0.473 49 I N 5.189 125.763 120.570 0.007 0.000 3.172 49 I HA 0.141 4.307 4.170 -0.007 0.000 0.278 49 I C -0.253 175.710 176.117 -0.256 0.000 1.174 49 I CA 0.443 61.775 61.300 0.054 0.000 1.445 49 I CB -0.486 37.642 38.000 0.213 0.000 1.175 49 I HN 0.620 nan 8.210 nan 0.000 0.447 50 Y N 0.826 120.741 120.300 -0.642 0.000 2.521 50 Y HA 0.468 5.014 4.550 -0.007 0.000 0.332 50 Y C -1.229 174.219 175.900 -0.754 0.000 1.121 50 Y CA -1.370 56.052 58.100 -1.130 0.000 1.037 50 Y CB 1.281 39.459 38.460 -0.469 0.000 1.330 50 Y HN -0.045 nan 8.280 nan 0.000 0.452 51 N N 3.845 121.697 118.700 -1.414 0.000 2.500 51 N HA 0.203 4.938 4.740 -0.007 0.000 0.291 51 N C -0.201 174.910 175.510 -0.665 0.000 1.092 51 N CA -0.438 52.243 53.050 -0.616 0.000 0.890 51 N CB 1.771 40.118 38.487 -0.233 0.000 1.466 51 N HN 0.866 nan 8.380 nan 0.000 0.507 52 Q N 2.703 122.305 119.800 -0.329 0.000 1.993 52 Q HA -0.123 4.213 4.340 -0.007 0.000 0.202 52 Q C 1.354 177.337 176.000 -0.029 0.000 0.984 52 Q CA 1.053 56.822 55.803 -0.056 0.000 0.837 52 Q CB -0.070 28.802 28.738 0.223 0.000 0.902 52 Q HN 0.554 nan 8.270 nan 0.000 0.423 53 K N 1.056 121.444 120.400 -0.019 0.000 2.044 53 K HA -0.255 4.060 4.320 -0.007 0.000 0.224 53 K C 0.716 177.314 176.600 -0.004 0.000 1.056 53 K CA 2.204 58.486 56.287 -0.010 0.000 0.962 53 K CB 0.080 32.557 32.500 -0.038 0.000 0.730 53 K HN 0.539 nan 8.250 nan 0.000 0.453 54 E N -1.915 118.281 120.200 -0.006 0.000 2.429 54 E HA 0.421 4.766 4.350 -0.007 0.000 0.280 54 E C -0.671 175.969 176.600 0.066 0.000 1.068 54 E CA -0.322 56.090 56.400 0.019 0.000 0.837 54 E CB 1.240 30.941 29.700 0.000 0.000 1.357 54 E HN 0.362 nan 8.360 nan 0.000 0.455 55 G N 0.615 109.407 108.800 -0.012 0.000 2.497 55 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.686 55 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.686 55 G C -1.557 173.107 174.900 -0.393 0.000 1.288 55 G CA -0.335 44.637 45.100 -0.214 0.000 0.899 55 G HN 0.885 nan 8.290 nan 0.000 0.608 56 H N -0.313 118.280 119.070 -0.795 0.000 2.511 56 H HA 0.622 5.174 4.556 -0.008 0.000 0.328 56 H C -0.872 173.955 175.328 -0.835 0.000 1.044 56 H CA -0.773 54.930 56.048 -0.576 0.000 1.212 56 H CB 0.718 30.311 29.762 -0.283 0.000 1.428 56 H HN 0.321 nan 8.280 nan 0.000 0.483 57 F N 7.241 127.002 119.950 -0.315 0.000 2.531 57 F HA 0.247 4.769 4.527 -0.008 0.000 0.333 57 F C -1.703 173.919 175.800 -0.297 0.000 1.292 57 F CA -2.008 55.864 58.000 -0.213 0.000 1.184 57 F CB 1.189 40.226 39.000 0.062 0.000 1.426 57 F HN 0.498 nan 8.300 nan 0.000 0.559 58 P HA -0.165 nan 4.420 nan 0.000 0.219 58 P C 1.104 178.365 177.300 -0.066 0.000 1.146 58 P CA 1.329 64.265 63.100 -0.273 0.000 0.808 58 P CB 0.250 31.813 31.700 -0.228 0.000 0.779 59 R N -0.637 119.844 120.500 -0.030 0.000 2.297 59 R HA 0.168 4.503 4.340 -0.007 0.000 0.197 59 R C 0.246 176.524 176.300 -0.038 0.000 0.943 59 R CA 0.129 56.217 56.100 -0.021 0.000 1.038 59 R CB 0.169 30.463 30.300 -0.009 0.000 0.957 59 R HN 0.099 nan 8.270 nan 0.000 0.484 60 V N 1.187 121.099 119.914 -0.004 0.000 2.495 60 V HA 0.317 4.432 4.120 -0.007 0.000 0.298 60 V C 0.137 176.175 176.094 -0.094 0.000 1.031 60 V CA -0.784 61.469 62.300 -0.079 0.000 0.871 60 V CB 1.757 33.561 31.823 -0.033 0.000 0.988 60 V HN 0.202 nan 8.190 nan 0.000 0.432 61 T N -0.148 114.287 114.554 -0.198 0.000 2.916 61 T HA 0.690 5.035 4.350 -0.007 0.000 0.292 61 T C -0.211 174.304 174.700 -0.308 0.000 1.055 61 T CA -0.591 61.397 62.100 -0.187 0.000 1.009 61 T CB 1.901 70.707 68.868 -0.103 0.000 1.118 61 T HN 0.789 nan 8.240 nan 0.000 0.497 62 T N -0.327 114.068 114.554 -0.266 0.000 2.875 62 T HA 0.455 4.801 4.350 -0.007 0.000 0.284 62 T C 1.362 175.972 174.700 -0.150 0.000 0.995 62 T CA -0.726 61.224 62.100 -0.252 0.000 1.060 62 T CB 1.127 69.873 68.868 -0.203 0.000 0.967 62 T HN 0.417 nan 8.240 nan 0.000 0.476 63 V N 2.421 122.254 119.914 -0.135 0.000 2.358 63 V HA -0.020 4.095 4.120 -0.007 0.000 0.246 63 V C 1.579 177.633 176.094 -0.067 0.000 1.047 63 V CA 1.424 63.672 62.300 -0.087 0.000 1.035 63 V CB -0.625 31.165 31.823 -0.055 0.000 0.658 63 V HN 0.962 nan 8.190 nan 0.000 0.452 64 S N -0.777 114.874 115.700 -0.082 0.000 2.747 64 S HA 0.351 4.817 4.470 -0.007 0.000 0.300 64 S C -0.480 174.072 174.600 -0.081 0.000 1.121 64 S CA -0.475 57.676 58.200 -0.082 0.000 0.995 64 S CB 1.575 64.708 63.200 -0.111 0.000 1.113 64 S HN 0.462 nan 8.310 nan 0.000 0.547 65 D N 1.175 121.536 120.400 -0.064 0.000 2.374 65 D HA 0.162 4.798 4.640 -0.007 0.000 0.240 65 D C 0.531 176.799 176.300 -0.053 0.000 1.229 65 D CA -0.376 53.602 54.000 -0.037 0.000 0.895 65 D CB 0.335 41.123 40.800 -0.019 0.000 1.046 65 D HN 0.156 nan 8.370 nan 0.000 0.498 66 L N 3.377 124.581 121.223 -0.031 0.000 2.362 66 L HA -0.066 4.269 4.340 -0.007 0.000 0.219 66 L C 2.472 179.361 176.870 0.032 0.000 1.134 66 L CA 1.349 56.171 54.840 -0.029 0.000 0.807 66 L CB -0.904 41.212 42.059 0.095 0.000 0.927 66 L HN 0.601 nan 8.230 nan 0.000 0.447 67 T N -4.451 110.125 114.554 0.037 0.000 3.148 67 T HA -0.004 4.342 4.350 -0.007 0.000 0.253 67 T C 0.923 175.638 174.700 0.027 0.000 1.134 67 T CA -0.145 61.982 62.100 0.044 0.000 1.051 67 T CB -0.280 68.614 68.868 0.044 0.000 0.959 67 T HN 0.088 nan 8.240 nan 0.000 0.525 68 K N 1.669 122.073 120.400 0.006 0.000 2.322 68 K HA 0.264 4.580 4.320 -0.007 0.000 0.283 68 K C 1.452 178.059 176.600 0.012 0.000 1.042 68 K CA -0.517 55.771 56.287 0.002 0.000 0.958 68 K CB 0.946 33.437 32.500 -0.015 0.000 0.984 68 K HN 0.136 nan 8.250 nan 0.000 0.473 69 R N 2.625 123.136 120.500 0.018 0.000 2.112 69 R HA -0.222 4.114 4.340 -0.007 0.000 0.242 69 R C 0.536 176.854 176.300 0.030 0.000 1.137 69 R CA 1.831 57.947 56.100 0.026 0.000 0.944 69 R CB 0.067 30.379 30.300 0.021 0.000 0.857 69 R HN 0.569 nan 8.270 nan 0.000 0.435 70 N N 1.116 119.827 118.700 0.019 0.000 2.279 70 N HA -0.033 4.703 4.740 -0.007 0.000 0.226 70 N C -0.739 174.777 175.510 0.010 0.000 1.126 70 N CA -0.084 52.979 53.050 0.022 0.000 0.846 70 N CB -0.029 38.468 38.487 0.017 0.000 1.050 70 N HN 0.231 nan 8.380 nan 0.000 0.502 71 N N 0.756 119.449 118.700 -0.012 0.000 2.483 71 N HA 0.049 4.784 4.740 -0.007 0.000 0.264 71 N C 0.692 176.165 175.510 -0.063 0.000 1.197 71 N CA 0.483 53.486 53.050 -0.079 0.000 0.927 71 N CB 0.537 38.924 38.487 -0.166 0.000 1.065 71 N HN 0.044 nan 8.380 nan 0.000 0.461 72 M N 0.372 119.927 119.600 -0.075 0.000 2.289 72 M HA 0.135 4.611 4.480 -0.007 0.000 0.335 72 M C -0.559 175.738 176.300 -0.004 0.000 0.961 72 M CA -0.334 54.999 55.300 0.055 0.000 1.018 72 M CB 0.420 33.080 32.600 0.100 0.000 1.678 72 M HN 0.421 nan 8.290 nan 0.000 0.589 73 D N 0.207 120.459 120.400 -0.247 0.000 2.359 73 D HA 0.227 4.862 4.640 -0.007 0.000 0.230 73 D C -0.500 175.555 176.300 -0.407 0.000 1.118 73 D CA -0.161 53.746 54.000 -0.156 0.000 0.844 73 D CB 0.571 41.321 40.800 -0.084 0.000 1.059 73 D HN 0.069 nan 8.370 nan 0.000 0.493 74 F N 1.347 121.384 119.950 0.145 0.000 2.684 74 F HA 0.238 4.762 4.527 -0.006 0.000 0.298 74 F C 0.997 177.011 175.800 0.357 0.000 1.120 74 F CA -0.471 57.658 58.000 0.214 0.000 1.332 74 F CB 0.227 39.323 39.000 0.160 0.000 0.986 74 F HN 0.110 nan 8.300 nan 0.000 0.524 75 S N 2.293 118.167 115.700 0.289 0.000 2.562 75 S HA 0.443 4.908 4.470 -0.007 0.000 0.281 75 S C 0.010 174.550 174.600 -0.100 0.000 1.333 75 S CA -0.272 58.015 58.200 0.144 0.000 1.052 75 S CB 0.395 63.642 63.200 0.077 0.000 0.884 75 S HN 0.340 nan 8.310 nan 0.000 0.506 76 I N -0.288 120.060 120.570 -0.370 0.000 2.828 76 I HA 0.700 4.866 4.170 -0.007 0.000 0.302 76 I C -0.737 175.075 176.117 -0.508 0.000 1.101 76 I CA -1.339 59.641 61.300 -0.533 0.000 1.031 76 I CB 1.933 39.427 38.000 -0.842 0.000 1.231 76 I HN 0.324 nan 8.210 nan 0.000 0.427 77 R N 4.686 124.946 120.500 -0.401 0.000 2.387 77 R HA 0.698 5.034 4.340 -0.007 0.000 0.314 77 R C -1.144 174.976 176.300 -0.299 0.000 0.958 77 R CA -0.575 55.332 56.100 -0.323 0.000 0.846 77 R CB 2.114 32.279 30.300 -0.225 0.000 1.147 77 R HN 0.603 nan 8.270 nan 0.000 0.447 78 I N 2.552 122.947 120.570 -0.292 0.000 2.355 78 I HA 0.194 4.360 4.170 -0.007 0.000 0.288 78 I C 0.339 176.360 176.117 -0.159 0.000 0.999 78 I CA -0.504 60.661 61.300 -0.225 0.000 1.163 78 I CB 1.791 39.634 38.000 -0.263 0.000 1.316 78 I HN 0.660 nan 8.210 nan 0.000 0.454 79 S N 3.070 118.704 115.700 -0.110 0.000 2.652 79 S HA 0.404 4.870 4.470 -0.007 0.000 0.270 79 S C 0.474 175.039 174.600 -0.058 0.000 1.243 79 S CA -0.527 57.625 58.200 -0.080 0.000 0.999 79 S CB 1.465 64.629 63.200 -0.061 0.000 0.973 79 S HN 0.678 nan 8.310 nan 0.000 0.544 80 S N 0.455 116.127 115.700 -0.046 0.000 3.711 80 S HA -0.102 4.363 4.470 -0.007 0.000 0.374 80 S C 0.181 174.765 174.600 -0.026 0.000 0.969 80 S CA 0.041 58.223 58.200 -0.030 0.000 1.198 80 S CB -1.728 61.461 63.200 -0.019 0.000 0.903 80 S HN 0.641 nan 8.310 nan 0.000 0.493 81 I N 2.522 123.070 120.570 -0.037 0.000 2.683 81 I HA 0.180 4.345 4.170 -0.007 0.000 0.286 81 I C 1.431 177.542 176.117 -0.010 0.000 1.175 81 I CA 0.826 62.109 61.300 -0.029 0.000 1.429 81 I CB 0.057 38.029 38.000 -0.047 0.000 1.371 81 I HN 0.617 nan 8.210 nan 0.000 0.569 82 T N 4.106 118.663 114.554 0.006 0.000 2.910 82 T HA 0.498 4.844 4.350 -0.007 0.000 0.287 82 T C -2.163 172.550 174.700 0.022 0.000 1.050 82 T CA -1.799 60.309 62.100 0.012 0.000 1.011 82 T CB 2.036 70.913 68.868 0.016 0.000 1.195 82 T HN 0.238 nan 8.240 nan 0.000 0.540 83 P HA 0.042 nan 4.420 nan 0.000 0.221 83 P C 1.394 178.717 177.300 0.038 0.000 1.145 83 P CA 1.173 64.289 63.100 0.027 0.000 0.795 83 P CB -0.292 31.421 31.700 0.022 0.000 0.775 84 A N -0.333 122.511 122.820 0.040 0.000 2.121 84 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 84 A C 1.688 179.315 177.584 0.072 0.000 1.154 84 A CA 1.484 53.550 52.037 0.049 0.000 0.679 84 A CB -0.899 18.127 19.000 0.044 0.000 0.795 84 A HN 0.114 nan 8.150 nan 0.000 0.458 85 D N -0.054 120.397 120.400 0.086 0.000 2.339 85 D HA 0.085 4.720 4.640 -0.007 0.000 0.217 85 D C 0.891 177.312 176.300 0.201 0.000 1.050 85 D CA 0.519 54.610 54.000 0.151 0.000 0.856 85 D CB -0.035 40.834 40.800 0.116 0.000 0.922 85 D HN 0.387 nan 8.370 nan 0.000 0.518 86 V N -0.915 119.075 119.914 0.126 0.000 2.763 86 V HA 0.604 4.720 4.120 -0.007 0.000 0.306 86 V C 0.687 176.856 176.094 0.124 0.000 1.059 86 V CA 0.108 62.484 62.300 0.127 0.000 1.138 86 V CB 0.719 32.586 31.823 0.073 0.000 0.940 86 V HN 0.245 nan 8.190 nan 0.000 0.489 87 G N 2.700 111.584 108.800 0.140 0.000 2.356 87 G HA2 0.390 4.346 3.960 -0.007 0.000 0.300 87 G HA3 0.390 4.346 3.960 -0.007 0.000 0.300 87 G C -0.768 174.181 174.900 0.081 0.000 1.331 87 G CA -0.311 44.819 45.100 0.051 0.000 0.905 87 G HN 0.979 nan 8.290 nan 0.000 0.587 88 T N 0.957 115.500 114.554 -0.018 0.000 2.767 88 T HA 0.588 4.934 4.350 -0.007 0.000 0.284 88 T C -1.010 173.553 174.700 -0.229 0.000 0.973 88 T CA 0.115 62.170 62.100 -0.075 0.000 0.996 88 T CB 0.719 69.514 68.868 -0.122 0.000 0.927 88 T HN 0.360 nan 8.240 nan 0.000 0.456 89 Y N 2.131 122.340 120.300 -0.152 0.000 2.328 89 Y HA 0.472 5.019 4.550 -0.005 0.000 0.337 89 Y C -0.395 175.512 175.900 0.012 0.000 1.008 89 Y CA -0.949 57.207 58.100 0.094 0.000 1.129 89 Y CB 0.989 39.572 38.460 0.205 0.000 1.185 89 Y HN 0.586 nan 8.280 nan 0.000 0.476 90 Y N 2.039 122.590 120.300 0.419 0.000 2.364 90 Y HA 0.432 4.980 4.550 -0.004 0.000 0.340 90 Y C -0.076 175.760 175.900 -0.106 0.000 0.975 90 Y CA -1.461 56.738 58.100 0.164 0.000 1.089 90 Y CB 1.288 39.822 38.460 0.124 0.000 1.192 90 Y HN 0.687 nan 8.280 nan 0.000 0.454 91 c N 2.441 120.778 118.600 -0.439 0.000 2.285 91 c HA 0.896 5.462 4.570 -0.007 0.000 0.335 91 c C -0.459 173.421 174.090 -0.349 0.000 1.267 91 c CA -0.959 54.804 56.329 -0.943 0.000 1.762 91 c CB -0.756 40.880 42.510 -1.456 0.000 2.365 91 c HN 0.588 nan 8.230 nan 0.000 0.527 92 V N 4.305 124.091 119.914 -0.213 0.000 2.531 92 V HA 0.475 4.591 4.120 -0.007 0.000 0.301 92 V C -0.128 175.958 176.094 -0.013 0.000 1.034 92 V CA -0.339 61.934 62.300 -0.045 0.000 0.865 92 V CB 1.658 33.581 31.823 0.167 0.000 0.995 92 V HN 0.919 nan 8.190 nan 0.000 0.424 93 K N 4.243 124.594 120.400 -0.081 0.000 2.234 93 K HA 0.578 4.893 4.320 -0.007 0.000 0.282 93 K C -1.264 175.340 176.600 0.007 0.000 1.039 93 K CA 0.128 56.413 56.287 -0.002 0.000 0.928 93 K CB 0.511 33.023 32.500 0.019 0.000 1.039 93 K HN 0.382 nan 8.250 nan 0.000 0.470 94 F N 1.855 121.818 119.950 0.022 0.000 2.483 94 F HA 0.682 5.204 4.527 -0.009 0.000 0.329 94 F C 1.095 176.895 175.800 -0.000 0.000 1.064 94 F CA -0.594 57.437 58.000 0.052 0.000 0.986 94 F CB 1.511 40.535 39.000 0.040 0.000 1.218 94 F HN 0.536 nan 8.300 nan 0.000 0.484 95 R N 0.976 121.576 120.500 0.167 0.000 2.668 95 R HA 0.851 5.187 4.340 -0.007 0.000 0.279 95 R C -0.316 176.031 176.300 0.078 0.000 0.976 95 R CA -0.420 55.692 56.100 0.020 0.000 0.978 95 R CB 0.269 30.530 30.300 -0.065 0.000 1.133 95 R HN 0.834 nan 8.270 nan 0.000 0.484 102 V N 0.110 120.202 119.914 0.296 0.000 2.735 102 V HA 0.407 4.523 4.120 -0.007 0.000 0.310 102 V C -0.164 175.997 176.094 0.112 0.000 1.061 102 V CA -0.654 61.781 62.300 0.225 0.000 0.913 102 V CB 1.849 33.737 31.823 0.108 0.000 1.005 102 V HN 0.714 nan 8.190 nan 0.000 0.428 103 E N 3.759 123.841 120.200 -0.196 0.000 2.415 103 E HA 0.032 4.378 4.350 -0.007 0.000 0.263 103 E C -0.394 176.073 176.600 -0.222 0.000 0.995 103 E CA 0.257 56.267 56.400 -0.650 0.000 0.915 103 E CB 0.671 29.979 29.700 -0.653 0.000 0.951 103 E HN 0.672 nan 8.360 nan 0.000 0.449 104 F N 4.489 124.229 119.950 -0.350 0.000 2.399 104 F HA 0.376 4.898 4.527 -0.008 0.000 0.282 104 F C -0.030 175.664 175.800 -0.178 0.000 1.027 104 F CA 0.511 58.396 58.000 -0.190 0.000 1.333 104 F CB 0.624 39.551 39.000 -0.122 0.000 1.132 104 F HN 0.323 nan 8.300 nan 0.000 0.590 105 K N -0.467 119.793 120.400 -0.232 0.000 2.557 105 K HA 0.403 4.718 4.320 -0.007 0.000 0.261 105 K C -1.450 175.040 176.600 -0.183 0.000 0.932 105 K CA -0.541 55.578 56.287 -0.281 0.000 0.829 105 K CB 2.141 34.476 32.500 -0.275 0.000 1.358 105 K HN -0.049 nan 8.250 nan 0.000 0.430 106 S N 0.685 116.287 115.700 -0.163 0.000 2.532 106 S HA 0.706 5.171 4.470 -0.007 0.000 0.301 106 S C -0.107 174.470 174.600 -0.038 0.000 1.083 106 S CA -0.486 57.654 58.200 -0.099 0.000 1.025 106 S CB 1.203 64.333 63.200 -0.117 0.000 1.056 106 S HN 0.706 nan 8.310 nan 0.000 0.494 107 G N 2.492 111.293 108.800 0.002 0.000 2.634 107 G HA2 0.371 4.327 3.960 -0.007 0.000 0.255 107 G HA3 0.371 4.327 3.960 -0.007 0.000 0.255 107 G C -1.661 173.323 174.900 0.142 0.000 1.205 107 G CA -1.118 44.004 45.100 0.036 0.000 0.884 107 G HN 0.615 nan 8.290 nan 0.000 0.549 108 P HA 0.124 nan 4.420 nan 0.000 0.237 108 P C 0.851 178.235 177.300 0.141 0.000 1.178 108 P CA 1.137 64.317 63.100 0.133 0.000 0.766 108 P CB 0.088 31.829 31.700 0.069 0.000 0.876 109 G N -0.762 108.038 108.800 -0.000 0.000 2.721 109 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.686 109 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.686 109 G C -0.873 173.940 174.900 -0.146 0.000 1.236 109 G CA -0.764 44.088 45.100 -0.413 0.000 0.786 109 G HN 0.120 nan 8.290 nan 0.000 0.616 110 T N 1.634 116.139 114.554 -0.081 0.000 2.815 110 T HA 0.503 4.849 4.350 -0.007 0.000 0.289 110 T C 0.168 174.899 174.700 0.051 0.000 1.000 110 T CA -0.344 61.776 62.100 0.032 0.000 0.958 110 T CB 1.631 70.562 68.868 0.105 0.000 0.944 110 T HN 0.737 nan 8.240 nan 0.000 0.442 111 E N 3.747 123.967 120.200 0.034 0.000 2.316 111 E HA 0.340 4.686 4.350 -0.007 0.000 0.275 111 E C -0.542 176.104 176.600 0.076 0.000 1.029 111 E CA -0.392 56.047 56.400 0.065 0.000 0.871 111 E CB 0.727 30.451 29.700 0.040 0.000 1.022 111 E HN 0.521 nan 8.360 nan 0.000 0.418 112 M N 4.196 123.875 119.600 0.132 0.000 2.129 112 M HA 0.471 4.947 4.480 -0.007 0.000 0.348 112 M C -1.259 175.083 176.300 0.069 0.000 1.116 112 M CA -0.328 55.013 55.300 0.068 0.000 1.022 112 M CB 1.031 33.666 32.600 0.058 0.000 1.599 112 M HN 0.603 nan 8.290 nan 0.000 0.449 113 A N 4.695 127.535 122.820 0.034 0.000 2.354 113 A HA 0.819 5.135 4.320 -0.007 0.000 0.321 113 A C -1.754 175.840 177.584 0.016 0.000 1.125 113 A CA -0.786 51.269 52.037 0.030 0.000 0.799 113 A CB 1.472 20.486 19.000 0.024 0.000 1.293 113 A HN 0.836 nan 8.150 nan 0.000 0.452 114 L N 0.993 122.227 121.223 0.018 0.000 2.317 114 L HA 0.759 5.095 4.340 -0.007 0.000 0.281 114 L C 0.442 177.317 176.870 0.007 0.000 1.024 114 L CA 0.343 55.189 54.840 0.010 0.000 0.810 114 L CB 1.769 43.837 42.059 0.014 0.000 1.240 114 L HN 0.875 nan 8.230 nan 0.000 0.427 115 G N 2.490 111.291 108.800 0.002 0.000 2.630 115 G HA2 0.743 4.699 3.960 -0.007 0.000 0.296 115 G HA3 0.743 4.699 3.960 -0.007 0.000 0.296 115 G C -1.461 173.440 174.900 0.000 0.000 1.285 115 G CA -0.417 44.684 45.100 0.002 0.000 0.958 115 G HN 0.876 nan 8.290 nan 0.000 0.479 116 A N 0.174 122.995 122.820 0.001 0.000 2.322 116 A HA 0.614 4.930 4.320 -0.007 0.000 0.269 116 A C 0.428 178.011 177.584 -0.002 0.000 1.094 116 A CA -0.368 51.669 52.037 0.000 0.000 0.807 116 A CB 0.414 19.415 19.000 0.001 0.000 1.047 116 A HN 0.577 nan 8.150 nan 0.000 0.487 117 K N 1.669 122.068 120.400 -0.002 0.000 2.326 117 K HA 0.329 4.644 4.320 -0.007 0.000 0.275 117 K C -1.826 174.772 176.600 -0.003 0.000 1.018 117 K CA -0.919 55.366 56.287 -0.004 0.000 0.962 117 K CB -0.115 32.383 32.500 -0.004 0.000 0.953 117 K HN 0.555 nan 8.250 nan 0.000 0.475 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 118 P CB 0.000 31.698 31.700 -0.004 0.000 0.726