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 3e1d_1_K DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 Y N 2.991 123.322 120.300 0.052 0.000 2.559 2 Y HA 0.406 4.957 4.550 0.000 0.000 0.344 2 Y C 1.249 177.196 175.900 0.077 0.000 1.257 2 Y CA 0.118 58.259 58.100 0.068 0.000 1.839 2 Y CB -0.711 37.779 38.460 0.050 0.000 1.648 2 Y HN 0.716 nan 8.280 nan 0.000 0.445 3 A N 1.945 124.901 122.820 0.226 0.000 2.507 3 A HA 0.093 4.414 4.320 0.000 0.000 0.235 3 A C 0.978 178.661 177.584 0.165 0.000 1.070 3 A CA -0.193 51.945 52.037 0.169 0.000 0.768 3 A CB 0.567 19.653 19.000 0.144 0.000 1.011 3 A HN 0.609 nan 8.150 nan 0.000 0.502 4 V N 2.146 122.137 119.914 0.128 0.000 3.542 4 V HA 0.213 4.333 4.120 0.000 0.000 0.296 4 V C 0.226 176.335 176.094 0.025 0.000 1.364 4 V CA -0.132 62.216 62.300 0.080 0.000 1.118 4 V CB -1.381 30.477 31.823 0.058 0.000 0.972 4 V HN 0.652 nan 8.190 nan 0.000 0.430 5 F N 0.590 120.527 119.950 -0.022 0.000 2.443 5 F HA 0.307 4.834 4.527 0.000 0.000 0.353 5 F C 1.093 176.878 175.800 -0.025 0.000 1.101 5 F CA 0.891 58.856 58.000 -0.058 0.000 1.226 5 F CB 1.096 39.992 39.000 -0.172 0.000 1.140 5 F HN 0.118 nan 8.300 nan 0.000 0.557 6 Q N 1.557 120.720 119.800 -1.062 0.000 2.398 6 Q HA 0.100 4.440 4.340 0.000 0.000 0.238 6 Q C 0.041 175.752 176.000 -0.482 0.000 0.761 6 Q CA -0.083 55.422 55.803 -0.496 0.000 0.960 6 Q CB 0.744 29.304 28.738 -0.296 0.000 1.288 6 Q HN 0.555 nan 8.270 nan 0.000 0.503 7 S N 1.386 116.687 115.700 -0.666 0.000 2.611 7 S HA 0.220 4.691 4.470 0.000 0.000 0.317 7 S C 0.957 175.565 174.600 0.014 0.000 1.208 7 S CA 0.889 58.940 58.200 -0.249 0.000 1.217 7 S CB -0.087 63.020 63.200 -0.154 0.000 1.085 7 S HN 0.666 nan 8.310 nan 0.000 0.529 8 G N 2.721 111.528 108.800 0.011 0.000 2.168 8 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 8 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 8 G C 0.566 175.535 174.900 0.116 0.000 0.977 8 G CA 0.180 45.308 45.100 0.048 0.000 0.659 8 G HN 1.141 nan 8.290 nan 0.000 0.533 9 G N -0.296 108.597 108.800 0.155 0.000 3.873 9 G HA2 0.342 4.302 3.960 0.000 0.000 0.232 9 G HA3 0.342 4.302 3.960 0.000 0.000 0.232 9 G C 0.988 176.013 174.900 0.208 0.000 1.097 9 G CA 0.953 46.208 45.100 0.258 0.000 0.889 9 G HN 0.966 nan 8.290 nan 0.000 0.532 10 K N 0.853 121.305 120.400 0.086 0.000 2.520 10 K HA -0.091 4.229 4.320 0.000 0.000 0.197 10 K C 1.753 178.412 176.600 0.098 0.000 1.043 10 K CA 1.322 57.648 56.287 0.065 0.000 0.944 10 K CB -0.105 32.390 32.500 -0.009 0.000 0.770 10 K HN 0.369 nan 8.250 nan 0.000 0.480 11 Q N 0.689 120.550 119.800 0.101 0.000 2.173 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 11 Q C 1.627 177.716 176.000 0.148 0.000 0.989 11 Q CA 1.554 57.415 55.803 0.097 0.000 0.872 11 Q CB -0.236 28.543 28.738 0.068 0.000 0.909 11 Q HN 0.605 nan 8.270 nan 0.000 0.420 12 H N 0.099 119.236 119.070 0.111 0.000 2.568 12 H HA -0.071 4.485 4.556 0.000 0.000 0.285 12 H C 1.555 176.964 175.328 0.136 0.000 1.048 12 H CA 0.919 57.046 56.048 0.132 0.000 1.197 12 H CB 0.115 30.003 29.762 0.210 0.000 1.343 12 H HN 0.101 nan 8.280 nan 0.000 0.614 13 R N 0.970 121.616 120.500 0.243 0.000 2.249 13 R HA -0.086 4.254 4.340 0.000 0.000 0.230 13 R C 0.924 177.390 176.300 0.276 0.000 1.121 13 R CA 0.676 56.910 56.100 0.224 0.000 0.997 13 R CB -0.791 29.588 30.300 0.133 0.000 0.867 13 R HN 0.195 nan 8.270 nan 0.000 0.465 14 V N -1.608 118.438 119.914 0.220 0.000 3.061 14 V HA -0.044 4.077 4.120 0.000 0.000 0.306 14 V C 1.278 177.516 176.094 0.240 0.000 1.118 14 V CA 0.757 63.192 62.300 0.225 0.000 1.231 14 V CB 1.210 33.080 31.823 0.079 0.000 0.956 14 V HN 0.241 nan 8.190 nan 0.000 0.499 15 S N 1.668 117.465 115.700 0.162 0.000 2.402 15 S HA -0.069 4.401 4.470 0.000 0.000 0.229 15 S C 1.364 175.922 174.600 -0.071 0.000 1.021 15 S CA 1.828 59.938 58.200 -0.151 0.000 0.974 15 S CB -0.220 62.739 63.200 -0.401 0.000 0.800 15 S HN 0.985 nan 8.310 nan 0.000 0.484 16 E N -2.150 118.033 120.200 -0.028 0.000 3.823 16 E HA 0.378 4.728 4.350 0.000 0.000 0.225 16 E C 1.116 177.679 176.600 -0.061 0.000 1.257 16 E CA 0.290 56.672 56.400 -0.031 0.000 1.684 16 E CB 0.316 29.993 29.700 -0.038 0.000 1.550 16 E HN 0.389 nan 8.360 nan 0.000 0.709 17 G N 1.476 110.243 108.800 -0.054 0.000 3.138 17 G HA2 -0.225 3.735 3.960 0.000 0.000 0.247 17 G HA3 -0.225 3.735 3.960 0.000 0.000 0.247 17 G C -0.581 174.287 174.900 -0.052 0.000 1.642 17 G CA -0.210 44.844 45.100 -0.075 0.000 1.087 17 G HN 0.121 nan 8.290 nan 0.000 0.558 18 Q N 1.104 120.868 119.800 -0.060 0.000 2.306 18 Q HA 0.614 4.954 4.340 0.000 0.000 0.241 18 Q C -0.674 175.252 176.000 -0.125 0.000 0.948 18 Q CA 0.484 56.231 55.803 -0.092 0.000 0.886 18 Q CB 1.439 30.145 28.738 -0.055 0.000 1.227 18 Q HN 0.539 nan 8.270 nan 0.000 0.457 19 T N 0.159 114.586 114.554 -0.212 0.000 2.932 19 T HA 0.316 4.666 4.350 0.000 0.000 0.318 19 T C -0.559 174.046 174.700 -0.158 0.000 1.265 19 T CA -0.768 61.200 62.100 -0.220 0.000 1.036 19 T CB 1.591 70.277 68.868 -0.303 0.000 1.209 19 T HN 0.505 nan 8.240 nan 0.000 0.484 20 V N 1.500 121.414 119.914 0.002 0.000 2.953 20 V HA 0.723 4.843 4.120 0.000 0.000 0.304 20 V C 0.000 176.233 176.094 0.232 0.000 1.073 20 V CA -0.367 61.988 62.300 0.091 0.000 1.064 20 V CB 0.751 32.608 31.823 0.056 0.000 1.047 20 V HN 0.882 nan 8.190 nan 0.000 0.478 21 R N 2.655 123.243 120.500 0.147 0.000 3.228 21 R HA 0.670 5.010 4.340 0.000 0.000 0.229 21 R C -0.310 176.041 176.300 0.085 0.000 1.583 21 R CA -0.813 55.360 56.100 0.121 0.000 1.035 21 R CB 0.877 31.044 30.300 -0.222 0.000 1.696 21 R HN 0.912 nan 8.270 nan 0.000 0.523 22 L N 0.361 121.640 121.223 0.093 0.000 2.452 22 L HA 0.275 4.615 4.340 0.000 0.000 0.267 22 L C 0.411 177.294 176.870 0.021 0.000 1.188 22 L CA -0.409 54.460 54.840 0.048 0.000 0.821 22 L CB 0.644 42.745 42.059 0.071 0.000 1.102 22 L HN 0.711 nan 8.230 nan 0.000 0.470 23 E N 1.148 121.357 120.200 0.016 0.000 2.437 23 E HA 0.079 4.429 4.350 0.000 0.000 0.189 23 E C 0.249 176.864 176.600 0.024 0.000 1.054 23 E CA -0.096 56.324 56.400 0.034 0.000 0.874 23 E CB -0.272 29.482 29.700 0.091 0.000 1.011 23 E HN 0.727 nan 8.360 nan 0.000 0.474 24 K N -1.446 118.968 120.400 0.023 0.000 2.046 24 K HA -0.328 3.992 4.320 0.000 0.000 0.561 24 K C 0.397 177.017 176.600 0.034 0.000 1.572 24 K CA 1.028 57.332 56.287 0.028 0.000 1.141 24 K CB -0.882 31.639 32.500 0.035 0.000 1.777 24 K HN 0.141 nan 8.250 nan 0.000 0.753 25 L N 0.895 122.139 121.223 0.035 0.000 2.056 25 L HA -0.055 4.285 4.340 0.000 0.000 0.207 25 L C 1.016 177.909 176.870 0.039 0.000 1.078 25 L CA 2.371 57.236 54.840 0.042 0.000 0.749 25 L CB -0.736 41.344 42.059 0.036 0.000 0.901 25 L HN 0.829 nan 8.230 nan 0.000 0.433 26 D N -1.496 118.916 120.400 0.020 0.000 2.588 26 D HA 0.040 4.680 4.640 0.000 0.000 0.268 26 D C 0.386 176.660 176.300 -0.043 0.000 1.176 26 D CA -0.861 53.141 54.000 0.004 0.000 1.080 26 D CB 0.612 41.423 40.800 0.018 0.000 1.186 26 D HN -0.036 nan 8.370 nan 0.000 0.619 27 I N 0.406 120.942 120.570 -0.057 0.000 2.978 27 I HA -0.026 4.144 4.170 0.000 0.000 0.293 27 I C -0.039 175.841 176.117 -0.396 0.000 1.218 27 I CA 0.584 61.809 61.300 -0.125 0.000 1.393 27 I CB -0.132 37.840 38.000 -0.046 0.000 1.394 27 I HN 0.590 nan 8.210 nan 0.000 0.541 28 A N 5.100 127.628 122.820 -0.487 0.000 2.635 28 A HA 0.138 4.458 4.320 0.000 0.000 0.279 28 A C 1.250 178.566 177.584 -0.446 0.000 1.122 28 A CA 0.134 51.663 52.037 -0.847 0.000 0.965 28 A CB 0.190 19.011 19.000 -0.298 0.000 1.221 28 A HN 0.732 nan 8.150 nan 0.000 0.566 29 T N -1.444 113.002 114.554 -0.181 0.000 2.985 29 T HA 0.178 4.528 4.350 0.000 0.000 0.254 29 T C 1.560 176.337 174.700 0.129 0.000 1.021 29 T CA 1.042 63.159 62.100 0.029 0.000 0.957 29 T CB -0.177 68.694 68.868 0.005 0.000 1.047 29 T HN 0.427 nan 8.240 nan 0.000 0.511 30 G N 0.910 109.853 108.800 0.238 0.000 2.843 30 G HA2 0.031 3.992 3.960 0.000 0.000 0.205 30 G HA3 0.031 3.992 3.960 0.000 0.000 0.205 30 G C 0.610 175.588 174.900 0.130 0.000 1.160 30 G CA 1.037 46.269 45.100 0.219 0.000 0.819 30 G HN 0.702 nan 8.290 nan 0.000 0.516 31 E N -2.160 118.098 120.200 0.097 0.000 4.179 31 E HA -0.313 4.038 4.350 0.000 0.000 0.195 31 E C 0.620 177.075 176.600 -0.242 0.000 1.268 31 E CA 2.029 58.401 56.400 -0.047 0.000 2.263 31 E CB -1.251 28.429 29.700 -0.033 0.000 1.863 31 E HN 0.430 nan 8.360 nan 0.000 0.334 32 T N -2.021 112.381 114.554 -0.253 0.000 2.894 32 T HA 0.548 4.898 4.350 0.000 0.000 0.309 32 T C -0.047 174.497 174.700 -0.258 0.000 1.208 32 T CA -0.185 61.731 62.100 -0.305 0.000 1.016 32 T CB 2.053 70.803 68.868 -0.196 0.000 1.192 32 T HN 0.226 nan 8.240 nan 0.000 0.491 33 V N 2.334 122.041 119.914 -0.344 0.000 3.432 33 V HA 0.326 4.446 4.120 0.000 0.000 0.298 33 V C 1.133 177.058 176.094 -0.282 0.000 1.464 33 V CA -0.221 61.886 62.300 -0.321 0.000 1.046 33 V CB -0.009 31.486 31.823 -0.547 0.000 0.887 33 V HN 0.936 nan 8.190 nan 0.000 0.441 34 E N 0.605 120.666 120.200 -0.232 0.000 3.436 34 E HA -0.286 4.064 4.350 0.000 0.000 0.284 34 E C 0.321 176.903 176.600 -0.031 0.000 0.830 34 E CA 1.888 58.223 56.400 -0.108 0.000 0.908 34 E CB -1.325 28.360 29.700 -0.025 0.000 1.458 34 E HN 0.795 nan 8.360 nan 0.000 0.467 35 F N -0.641 119.292 119.950 -0.028 0.000 2.368 35 F HA 0.674 5.202 4.527 0.000 0.000 0.315 35 F C 0.226 176.014 175.800 -0.019 0.000 1.145 35 F CA -1.047 56.943 58.000 -0.017 0.000 1.095 35 F CB 0.896 39.891 39.000 -0.008 0.000 1.286 35 F HN -0.094 nan 8.300 nan 0.000 0.530 36 A N 1.199 124.204 122.820 0.308 0.000 2.332 36 A HA 0.429 4.749 4.320 0.000 0.000 0.300 36 A C 0.139 177.842 177.584 0.198 0.000 1.153 36 A CA -0.589 51.545 52.037 0.162 0.000 0.764 36 A CB 0.516 19.561 19.000 0.076 0.000 1.174 36 A HN 0.921 nan 8.150 nan 0.000 0.467 37 E N 0.740 121.052 120.200 0.187 0.000 2.435 37 E HA 0.096 4.446 4.350 0.000 0.000 0.195 37 E C 0.421 177.084 176.600 0.105 0.000 1.029 37 E CA 0.931 57.437 56.400 0.178 0.000 0.865 37 E CB 0.363 30.176 29.700 0.188 0.000 0.833 37 E HN 0.721 nan 8.360 nan 0.000 0.510 38 V N -2.731 117.233 119.914 0.083 0.000 3.049 38 V HA 0.457 4.577 4.120 0.000 0.000 0.309 38 V C -0.213 175.911 176.094 0.049 0.000 1.148 38 V CA -0.855 61.484 62.300 0.064 0.000 0.990 38 V CB 2.036 33.902 31.823 0.072 0.000 1.039 38 V HN 0.011 nan 8.190 nan 0.000 0.430 39 L N 2.048 123.296 121.223 0.040 0.000 3.923 39 L HA 0.399 4.739 4.340 0.000 0.000 0.374 39 L C 1.288 178.174 176.870 0.027 0.000 1.137 39 L CA 0.067 54.926 54.840 0.031 0.000 1.351 39 L CB 0.623 42.697 42.059 0.025 0.000 1.720 39 L HN 0.790 nan 8.230 nan 0.000 0.634 40 M N 2.268 121.885 119.600 0.028 0.000 3.731 40 M HA -0.014 4.466 4.480 0.000 0.000 0.176 40 M C 1.227 177.546 176.300 0.031 0.000 1.554 40 M CA 0.409 55.722 55.300 0.022 0.000 1.718 40 M CB -0.008 32.605 32.600 0.021 0.000 1.246 40 M HN 0.301 nan 8.290 nan 0.000 0.486 41 I N -1.189 119.404 120.570 0.038 0.000 2.522 41 I HA 0.456 4.626 4.170 0.000 0.000 0.240 41 I C 0.635 176.796 176.117 0.072 0.000 1.078 41 I CA 0.803 62.141 61.300 0.064 0.000 1.422 41 I CB -1.265 36.776 38.000 0.068 0.000 1.188 41 I HN 0.344 nan 8.210 nan 0.000 0.442 42 A N 0.098 122.954 122.820 0.060 0.000 2.568 42 A HA 0.625 4.946 4.320 0.000 0.000 0.291 42 A C -0.087 177.502 177.584 0.008 0.000 1.159 42 A CA 0.160 52.225 52.037 0.047 0.000 0.679 42 A CB 1.198 20.278 19.000 0.132 0.000 1.285 42 A HN 0.416 nan 8.150 nan 0.000 0.428 43 N N -2.407 116.279 118.700 -0.022 0.000 2.591 43 N HA 0.140 4.880 4.740 0.000 0.000 0.275 43 N C 1.430 176.930 175.510 -0.016 0.000 0.863 43 N CA 1.066 54.106 53.050 -0.017 0.000 1.019 43 N CB -0.059 38.402 38.487 -0.044 0.000 1.674 43 N HN 0.735 nan 8.380 nan 0.000 1.001 44 G N 0.231 108.999 108.800 -0.054 0.000 2.464 44 G HA2 -0.101 3.860 3.960 0.000 0.000 0.217 44 G HA3 -0.101 3.860 3.960 0.000 0.000 0.217 44 G C 1.004 175.877 174.900 -0.046 0.000 1.138 44 G CA 0.420 45.492 45.100 -0.046 0.000 0.793 44 G HN 0.404 nan 8.290 nan 0.000 0.539 45 E N 0.335 120.487 120.200 -0.080 0.000 2.301 45 E HA -0.220 4.130 4.350 0.000 0.000 0.202 45 E C 2.007 178.585 176.600 -0.036 0.000 1.017 45 E CA 1.404 57.710 56.400 -0.156 0.000 0.831 45 E CB 0.048 29.577 29.700 -0.285 0.000 0.742 45 E HN 0.867 nan 8.360 nan 0.000 0.491 46 E N -0.839 119.415 120.200 0.090 0.000 2.538 46 E HA 0.193 4.543 4.350 0.000 0.000 0.207 46 E C -0.032 176.616 176.600 0.079 0.000 1.002 46 E CA -0.277 56.218 56.400 0.159 0.000 0.952 46 E CB 1.075 30.902 29.700 0.213 0.000 1.031 46 E HN -0.047 nan 8.360 nan 0.000 0.476 47 V N 1.200 121.138 119.914 0.040 0.000 3.160 47 V HA 0.188 4.308 4.120 0.000 0.000 0.310 47 V C -0.151 175.951 176.094 0.014 0.000 1.181 47 V CA -1.008 61.306 62.300 0.024 0.000 1.047 47 V CB 2.103 33.935 31.823 0.015 0.000 1.068 47 V HN 0.317 nan 8.190 nan 0.000 0.441 48 K N 2.231 122.638 120.400 0.011 0.000 2.687 48 K HA 0.144 4.464 4.320 0.000 0.000 0.197 48 K C -0.261 176.340 176.600 0.003 0.000 1.018 48 K CA 0.966 57.257 56.287 0.007 0.000 1.035 48 K CB -0.338 32.166 32.500 0.008 0.000 0.834 48 K HN 0.484 nan 8.250 nan 0.000 0.496 49 I N 1.145 121.715 120.570 -0.000 0.000 2.497 49 I HA 0.239 4.409 4.170 0.000 0.000 0.284 49 I C -0.428 175.683 176.117 -0.010 0.000 1.060 49 I CA -0.946 60.352 61.300 -0.005 0.000 1.071 49 I CB 2.106 40.102 38.000 -0.006 0.000 1.216 49 I HN 0.142 nan 8.210 nan 0.000 0.442 50 G N 5.071 113.866 108.800 -0.009 0.000 2.356 50 G HA2 0.627 4.587 3.960 0.000 0.000 0.322 50 G HA3 0.627 4.587 3.960 0.000 0.000 0.322 50 G C -1.441 173.453 174.900 -0.008 0.000 1.125 50 G CA -0.471 44.621 45.100 -0.013 0.000 0.885 50 G HN 0.345 nan 8.290 nan 0.000 0.467 51 V N 3.987 123.891 119.914 -0.017 0.000 2.888 51 V HA 0.640 4.760 4.120 0.000 0.000 0.309 51 V C -1.795 174.313 176.094 0.024 0.000 1.114 51 V CA -1.795 60.508 62.300 0.006 0.000 0.940 51 V CB 2.889 34.675 31.823 -0.063 0.000 1.021 51 V HN 0.676 nan 8.190 nan 0.000 0.426 52 P HA 0.170 nan 4.420 nan 0.000 0.253 52 P C -0.425 177.024 177.300 0.248 0.000 1.260 52 P CA 0.484 63.658 63.100 0.123 0.000 0.800 52 P CB -0.204 31.558 31.700 0.103 0.000 1.162 53 F N -3.494 116.432 119.950 -0.039 0.000 2.985 53 F HA 0.408 4.935 4.527 0.000 0.000 0.322 53 F C -0.875 174.914 175.800 -0.017 0.000 1.187 53 F CA -1.680 56.303 58.000 -0.029 0.000 0.910 53 F CB 0.330 39.317 39.000 -0.021 0.000 1.411 53 F HN -0.458 nan 8.300 nan 0.000 0.492 54 V N 2.205 122.020 119.914 -0.165 0.000 2.278 54 V HA 0.064 4.184 4.120 0.000 0.000 0.235 54 V C -0.647 175.177 176.094 -0.450 0.000 1.281 54 V CA 0.951 63.137 62.300 -0.190 0.000 1.351 54 V CB -1.570 30.269 31.823 0.027 0.000 1.411 54 V HN 0.623 nan 8.190 nan 0.000 0.491 55 D N 3.119 123.200 120.400 -0.533 0.000 2.456 55 D HA 0.571 5.211 4.640 0.000 0.000 0.287 55 D C 0.277 176.456 176.300 -0.202 0.000 1.186 55 D CA 0.868 54.634 54.000 -0.390 0.000 0.916 55 D CB 0.589 41.061 40.800 -0.547 0.000 1.029 55 D HN 0.633 nan 8.370 nan 0.000 0.498 56 G N 0.465 109.189 108.800 -0.127 0.000 2.325 56 G HA2 0.438 4.399 3.960 0.000 0.000 0.285 56 G HA3 0.438 4.399 3.960 0.000 0.000 0.285 56 G C -0.389 174.487 174.900 -0.040 0.000 1.303 56 G CA -0.324 44.734 45.100 -0.070 0.000 0.970 56 G HN 0.672 nan 8.290 nan 0.000 0.490 57 G N -1.376 107.412 108.800 -0.020 0.000 3.919 57 G HA2 0.569 4.529 3.960 0.000 0.000 0.284 57 G HA3 0.569 4.529 3.960 0.000 0.000 0.284 57 G C -0.786 174.118 174.900 0.006 0.000 2.841 57 G CA 0.622 45.722 45.100 -0.001 0.000 0.605 57 G HN 1.608 nan 8.290 nan 0.000 0.337 58 V N 4.818 124.739 119.914 0.012 0.000 2.162 58 V HA 0.227 4.348 4.120 0.000 0.000 0.255 58 V C 1.388 177.489 176.094 0.012 0.000 1.304 58 V CA -0.134 62.172 62.300 0.011 0.000 1.198 58 V CB -0.944 30.887 31.823 0.013 0.000 1.333 58 V HN 0.717 nan 8.190 nan 0.000 0.493 59 I N 1.912 122.488 120.570 0.010 0.000 4.586 59 I HA -0.196 3.975 4.170 0.000 0.000 0.195 59 I C 0.702 176.824 176.117 0.008 0.000 1.533 59 I CA 0.974 62.279 61.300 0.008 0.000 1.320 59 I CB -1.950 36.053 38.000 0.006 0.000 2.386 59 I HN 0.580 nan 8.210 nan 0.000 0.279 60 K N 2.118 122.524 120.400 0.010 0.000 2.478 60 K HA 0.744 5.064 4.320 0.000 0.000 0.236 60 K C 0.125 176.731 176.600 0.009 0.000 1.021 60 K CA 0.299 56.589 56.287 0.006 0.000 1.010 60 K CB 1.139 33.639 32.500 -0.000 0.000 1.331 60 K HN 0.252 nan 8.250 nan 0.000 0.470 61 A N 2.413 125.240 122.820 0.010 0.000 2.296 61 A HA 0.311 4.631 4.320 0.000 0.000 0.264 61 A C -0.509 177.079 177.584 0.007 0.000 1.097 61 A CA -0.306 51.741 52.037 0.017 0.000 0.811 61 A CB 0.305 19.320 19.000 0.024 0.000 1.072 61 A HN 0.703 nan 8.150 nan 0.000 0.495 62 E N 0.451 120.658 120.200 0.011 0.000 2.114 62 E HA 0.395 4.745 4.350 0.000 0.000 0.266 62 E C -1.187 175.396 176.600 -0.028 0.000 0.896 62 E CA -0.475 55.920 56.400 -0.009 0.000 0.750 62 E CB 1.499 31.198 29.700 -0.001 0.000 1.121 62 E HN 0.490 nan 8.360 nan 0.000 0.413 63 V N 5.078 124.955 119.914 -0.061 0.000 2.637 63 V HA 0.062 4.183 4.120 0.000 0.000 0.296 63 V C -0.061 175.923 176.094 -0.184 0.000 1.046 63 V CA -0.228 62.007 62.300 -0.108 0.000 1.066 63 V CB 1.359 33.119 31.823 -0.104 0.000 0.968 63 V HN 0.429 nan 8.190 nan 0.000 0.483 64 V N 7.531 127.262 119.914 -0.305 0.000 2.377 64 V HA 0.420 4.540 4.120 0.000 0.000 0.254 64 V C 0.762 176.588 176.094 -0.447 0.000 1.060 64 V CA 0.679 62.726 62.300 -0.421 0.000 1.068 64 V CB -0.008 31.406 31.823 -0.682 0.000 1.113 64 V HN 1.042 nan 8.190 nan 0.000 0.484 65 A N 4.185 126.786 122.820 -0.364 0.000 3.082 65 A HA 0.379 4.699 4.320 0.000 0.000 0.328 65 A C 0.935 178.341 177.584 -0.298 0.000 1.089 65 A CA -0.535 51.285 52.037 -0.362 0.000 0.802 65 A CB -0.017 18.850 19.000 -0.221 0.000 1.138 65 A HN 0.956 nan 8.150 nan 0.000 0.474 66 H N 0.714 119.720 119.070 -0.107 0.000 2.559 66 H HA 0.310 4.867 4.556 0.000 0.000 0.273 66 H C 0.925 176.226 175.328 -0.046 0.000 1.000 66 H CA 0.638 56.638 56.048 -0.081 0.000 1.195 66 H CB 0.130 29.852 29.762 -0.066 0.000 1.368 66 H HN 1.232 nan 8.280 nan 0.000 0.592 67 G N 1.548 110.396 108.800 0.081 0.000 2.725 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 67 G C -0.351 174.615 174.900 0.108 0.000 1.357 67 G CA -0.278 44.858 45.100 0.060 0.000 0.866 67 G HN 0.475 nan 8.290 nan 0.000 0.548 68 R N 0.324 120.862 120.500 0.064 0.000 3.026 68 R HA 0.422 4.762 4.340 0.000 0.000 0.317 68 R C 1.113 177.444 176.300 0.052 0.000 1.278 68 R CA 0.155 56.289 56.100 0.056 0.000 1.407 68 R CB 0.796 31.117 30.300 0.036 0.000 1.368 68 R HN 0.912 nan 8.270 nan 0.000 0.612 69 G N 0.837 109.678 108.800 0.068 0.000 3.263 69 G HA2 -0.074 3.886 3.960 0.000 0.000 0.246 69 G HA3 -0.074 3.886 3.960 0.000 0.000 0.246 69 G C 0.547 175.501 174.900 0.089 0.000 0.982 69 G CA -0.135 45.013 45.100 0.080 0.000 1.897 69 G HN 0.440 nan 8.290 nan 0.000 0.624 70 E N 0.005 120.240 120.200 0.058 0.000 2.230 70 E HA 0.020 4.370 4.350 0.000 0.000 0.192 70 E C 0.981 177.602 176.600 0.035 0.000 0.987 70 E CA 0.360 56.781 56.400 0.036 0.000 0.841 70 E CB 0.314 30.023 29.700 0.014 0.000 0.783 70 E HN 0.253 nan 8.360 nan 0.000 0.481 71 K N 1.858 122.285 120.400 0.045 0.000 2.298 71 K HA 0.102 4.422 4.320 0.000 0.000 0.280 71 K C -0.102 176.547 176.600 0.082 0.000 1.032 71 K CA -0.191 56.123 56.287 0.045 0.000 0.958 71 K CB 1.672 34.195 32.500 0.038 0.000 0.978 71 K HN -0.050 nan 8.250 nan 0.000 0.472 72 V N 1.540 121.505 119.914 0.084 0.000 2.364 72 V HA 0.116 4.236 4.120 0.000 0.000 0.252 72 V C 0.545 176.720 176.094 0.134 0.000 1.075 72 V CA -0.476 61.916 62.300 0.152 0.000 1.033 72 V CB -0.708 31.206 31.823 0.151 0.000 1.116 72 V HN 0.573 nan 8.190 nan 0.000 0.488 73 K N 3.447 123.931 120.400 0.140 0.000 2.213 73 K HA 0.301 4.622 4.320 0.000 0.000 0.243 73 K C 0.369 177.026 176.600 0.094 0.000 1.085 73 K CA -0.407 55.939 56.287 0.098 0.000 0.818 73 K CB 0.622 33.176 32.500 0.089 0.000 1.106 73 K HN 0.733 nan 8.250 nan 0.000 0.520 74 I N 1.296 121.905 120.570 0.066 0.000 2.598 74 I HA -0.132 4.038 4.170 0.000 0.000 0.284 74 I C 0.359 176.499 176.117 0.039 0.000 1.140 74 I CA 0.129 61.461 61.300 0.053 0.000 1.420 74 I CB 0.465 38.490 38.000 0.042 0.000 1.387 74 I HN 0.277 nan 8.210 nan 0.000 0.553 75 V N 6.321 126.249 119.914 0.024 0.000 3.159 75 V HA 0.095 4.215 4.120 0.000 0.000 0.234 75 V C 0.125 176.185 176.094 -0.057 0.000 1.313 75 V CA 0.151 62.424 62.300 -0.045 0.000 1.271 75 V CB 0.002 31.775 31.823 -0.084 0.000 1.053 75 V HN 0.738 nan 8.190 nan 0.000 0.476 76 K N 0.199 120.597 120.400 -0.003 0.000 2.259 76 K HA 0.602 4.923 4.320 0.000 0.000 0.252 76 K C -1.199 175.476 176.600 0.125 0.000 0.936 76 K CA -0.458 55.832 56.287 0.005 0.000 0.810 76 K CB 2.817 35.305 32.500 -0.020 0.000 1.143 76 K HN 0.114 nan 8.250 nan 0.000 0.427 77 F N 1.471 121.402 119.950 -0.031 0.000 2.629 77 F HA 0.549 5.076 4.527 0.000 0.000 0.386 77 F C -0.085 175.728 175.800 0.021 0.000 1.135 77 F CA -0.859 57.141 58.000 0.000 0.000 1.116 77 F CB 1.460 40.463 39.000 0.006 0.000 1.426 77 F HN 0.467 nan 8.300 nan 0.000 0.501 78 R N 0.875 120.715 120.500 -1.101 0.000 3.150 78 R HA 0.531 4.871 4.340 0.000 0.000 0.236 78 R C -1.462 174.524 176.300 -0.523 0.000 1.469 78 R CA -1.064 54.635 56.100 -0.669 0.000 1.045 78 R CB 0.867 30.792 30.300 -0.624 0.000 1.481 78 R HN 0.654 nan 8.270 nan 0.000 0.506 79 R N 0.351 120.673 120.500 -0.297 0.000 2.564 79 R HA 0.359 4.699 4.340 0.000 0.000 0.284 79 R C 0.089 176.332 176.300 -0.095 0.000 1.031 79 R CA -0.284 55.737 56.100 -0.130 0.000 0.904 79 R CB 1.552 31.802 30.300 -0.083 0.000 1.199 79 R HN 0.571 nan 8.270 nan 0.000 0.443 80 R N 2.017 122.499 120.500 -0.029 0.000 3.350 80 R HA 0.169 4.509 4.340 0.000 0.000 0.148 80 R C -0.421 175.911 176.300 0.054 0.000 0.732 80 R CA -0.081 56.025 56.100 0.010 0.000 1.152 80 R CB 0.277 30.579 30.300 0.004 0.000 1.613 80 R HN 0.390 nan 8.270 nan 0.000 0.529 81 K N 2.557 122.992 120.400 0.058 0.000 2.513 81 K HA -0.140 4.180 4.320 0.000 0.000 0.275 81 K C 0.313 176.965 176.600 0.086 0.000 1.025 81 K CA 1.149 57.471 56.287 0.059 0.000 1.125 81 K CB -0.262 32.274 32.500 0.060 0.000 0.843 81 K HN 0.425 nan 8.250 nan 0.000 0.486 82 H N 2.822 121.871 119.070 -0.034 0.000 1.452 82 H HA -0.331 4.225 4.556 0.000 0.000 0.090 82 H C -0.021 175.289 175.328 -0.030 0.000 0.620 82 H CA 2.559 58.521 56.048 -0.142 0.000 1.901 82 H CB -1.022 28.606 29.762 -0.224 0.000 2.257 82 H HN 0.819 nan 8.280 nan 0.000 0.961 83 Y N 0.630 121.100 120.300 0.283 0.000 2.681 83 Y HA 0.255 4.805 4.550 0.000 0.000 0.267 83 Y C 1.204 177.137 175.900 0.055 0.000 1.166 83 Y CA -0.307 57.874 58.100 0.134 0.000 1.209 83 Y CB 0.459 39.013 38.460 0.155 0.000 1.161 83 Y HN 0.049 nan 8.280 nan 0.000 0.534 84 R N 1.628 122.218 120.500 0.149 0.000 3.441 84 R HA -0.027 4.313 4.340 0.000 0.000 0.225 84 R C 0.421 176.718 176.300 -0.005 0.000 1.756 84 R CA 0.002 56.131 56.100 0.049 0.000 1.504 84 R CB -0.609 29.705 30.300 0.023 0.000 1.183 84 R HN 0.066 nan 8.270 nan 0.000 0.567 85 K N 1.648 122.053 120.400 0.009 0.000 2.095 85 K HA -0.008 4.313 4.320 0.000 0.000 0.258 85 K C -0.617 175.941 176.600 -0.071 0.000 1.120 85 K CA 0.276 56.548 56.287 -0.024 0.000 1.026 85 K CB 0.182 32.681 32.500 -0.001 0.000 1.256 85 K HN 0.227 nan 8.250 nan 0.000 0.360 86 Q N 3.077 122.809 119.800 -0.114 0.000 2.341 86 Q HA 0.060 4.400 4.340 0.000 0.000 0.268 86 Q C -0.130 175.809 176.000 -0.103 0.000 1.013 86 Q CA -0.416 55.302 55.803 -0.142 0.000 0.798 86 Q CB 1.911 30.450 28.738 -0.332 0.000 1.253 86 Q HN 0.609 nan 8.270 nan 0.000 0.457 87 Q N 0.888 120.652 119.800 -0.060 0.000 2.113 87 Q HA 0.250 4.590 4.340 0.000 0.000 0.225 87 Q C 0.347 176.330 176.000 -0.028 0.000 0.786 87 Q CA 0.487 56.252 55.803 -0.063 0.000 0.989 87 Q CB 0.685 29.385 28.738 -0.064 0.000 1.174 87 Q HN 0.588 nan 8.270 nan 0.000 0.470 88 G N -0.253 108.552 108.800 0.008 0.000 2.968 88 G HA2 0.266 4.226 3.960 0.000 0.000 0.206 88 G HA3 0.266 4.226 3.960 0.000 0.000 0.206 88 G C 0.185 175.138 174.900 0.089 0.000 2.051 88 G CA 0.544 45.661 45.100 0.029 0.000 0.773 88 G HN 0.541 nan 8.290 nan 0.000 0.741 89 H N -1.423 117.630 119.070 -0.028 0.000 4.761 89 H HA -0.184 4.372 4.556 0.000 0.000 0.083 89 H C 0.981 176.296 175.328 -0.021 0.000 0.591 89 H CA 1.580 57.614 56.048 -0.024 0.000 1.065 89 H CB -0.916 28.827 29.762 -0.031 0.000 0.453 89 H HN 0.338 nan 8.280 nan 0.000 0.755 90 R N 3.350 123.769 120.500 -0.135 0.000 2.605 90 R HA 0.048 4.388 4.340 0.000 0.000 0.271 90 R C -0.268 175.936 176.300 -0.160 0.000 1.418 90 R CA 0.653 56.633 56.100 -0.201 0.000 1.102 90 R CB -0.745 29.490 30.300 -0.109 0.000 1.131 90 R HN 0.769 nan 8.270 nan 0.000 0.554 91 Q N 1.854 121.549 119.800 -0.175 0.000 2.286 91 Q HA -0.081 4.259 4.340 0.000 0.000 0.290 91 Q C -0.359 175.603 176.000 -0.065 0.000 1.049 91 Q CA -0.078 55.692 55.803 -0.054 0.000 0.923 91 Q CB 0.530 29.249 28.738 -0.032 0.000 1.183 91 Q HN 0.415 nan 8.270 nan 0.000 0.383 92 W N 5.266 126.482 121.300 -0.140 0.000 2.170 92 W HA 0.419 5.079 4.660 0.000 0.000 0.336 92 W C -1.162 175.336 176.519 -0.035 0.000 1.283 92 W CA -0.425 56.833 57.345 -0.145 0.000 1.224 92 W CB 0.400 29.834 29.460 -0.044 0.000 1.132 92 W HN 0.692 nan 8.180 nan 0.000 0.571 93 F N 2.673 122.055 119.950 -0.947 0.000 2.692 93 F HA 0.825 5.352 4.527 0.000 0.000 0.320 93 F C -0.303 174.602 175.800 -1.493 0.000 1.123 93 F CA -1.109 56.011 58.000 -1.466 0.000 0.961 93 F CB 1.700 40.335 39.000 -0.608 0.000 1.383 93 F HN 0.359 nan 8.300 nan 0.000 0.483 94 T N -0.632 113.448 114.554 -0.790 0.000 2.645 94 T HA 0.495 4.845 4.350 0.000 0.000 0.300 94 T C -2.332 172.307 174.700 -0.102 0.000 1.210 94 T CA -0.430 61.506 62.100 -0.272 0.000 1.034 94 T CB 1.689 70.504 68.868 -0.088 0.000 1.537 94 T HN 0.974 nan 8.240 nan 0.000 0.492 95 D N -0.203 120.190 120.400 -0.010 0.000 2.523 95 D HA 0.706 5.346 4.640 0.000 0.000 0.236 95 D C -0.476 175.852 176.300 0.047 0.000 1.094 95 D CA -0.744 53.264 54.000 0.012 0.000 0.942 95 D CB 1.540 42.345 40.800 0.008 0.000 1.447 95 D HN 0.734 nan 8.370 nan 0.000 0.479 96 V N -3.071 116.870 119.914 0.044 0.000 3.258 96 V HA 0.860 4.980 4.120 0.000 0.000 0.299 96 V C -1.654 174.463 176.094 0.037 0.000 1.376 96 V CA -1.014 61.316 62.300 0.049 0.000 1.063 96 V CB 1.961 33.823 31.823 0.064 0.000 1.103 96 V HN 1.167 nan 8.190 nan 0.000 0.451 97 K N 1.561 121.982 120.400 0.035 0.000 2.318 97 K HA 0.587 4.907 4.320 0.000 0.000 0.265 97 K C -1.400 175.206 176.600 0.010 0.000 1.055 97 K CA -0.725 55.581 56.287 0.032 0.000 0.896 97 K CB 2.025 34.554 32.500 0.048 0.000 1.479 97 K HN 0.816 nan 8.250 nan 0.000 0.449 98 I N 2.291 122.870 120.570 0.016 0.000 2.612 98 I HA 0.052 4.222 4.170 0.000 0.000 0.295 98 I C 1.215 177.317 176.117 -0.024 0.000 1.011 98 I CA 0.296 61.580 61.300 -0.027 0.000 1.326 98 I CB 1.815 39.798 38.000 -0.029 0.000 1.427 98 I HN 0.913 nan 8.210 nan 0.000 0.537 99 T N 1.698 116.223 114.554 -0.049 0.000 3.163 99 T HA 0.146 4.497 4.350 0.000 0.000 0.260 99 T C 0.764 175.442 174.700 -0.035 0.000 1.156 99 T CA 0.329 62.404 62.100 -0.042 0.000 1.072 99 T CB -0.576 68.255 68.868 -0.061 0.000 0.937 99 T HN 1.203 nan 8.240 nan 0.000 0.528 100 G N 1.322 110.103 108.800 -0.032 0.000 2.798 100 G HA2 -0.004 3.956 3.960 0.000 0.000 0.658 100 G HA3 -0.004 3.956 3.960 0.000 0.000 0.658 100 G C -0.523 174.356 174.900 -0.035 0.000 1.148 100 G CA -0.903 44.180 45.100 -0.028 0.000 1.200 100 G HN 0.425 nan 8.290 nan 0.000 0.519 101 I N 2.179 122.728 120.570 -0.035 0.000 2.849 101 I HA 0.088 4.259 4.170 0.000 0.000 0.288 101 I C 1.816 177.908 176.117 -0.041 0.000 1.156 101 I CA 1.094 62.369 61.300 -0.041 0.000 1.394 101 I CB 0.846 38.820 38.000 -0.043 0.000 1.462 101 I HN 0.492 nan 8.210 nan 0.000 0.587 102 S N 5.065 120.742 115.700 -0.038 0.000 2.442 102 S HA 0.029 4.499 4.470 0.000 0.000 0.236 102 S C 1.248 175.829 174.600 -0.032 0.000 1.007 102 S CA 0.669 58.849 58.200 -0.033 0.000 0.965 102 S CB -0.269 62.913 63.200 -0.031 0.000 0.773 102 S HN 1.000 nan 8.310 nan 0.000 0.504 103 A N 0.000 122.799 122.820 -0.034 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 103 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486