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 1jvm_1_C DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQE 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.939 176.870 0.115 0.000 1.165 24 L CA 0.000 54.877 54.840 0.061 0.000 0.813 24 L CB 0.000 42.067 42.059 0.013 0.000 0.961 25 H N -0.636 118.568 119.070 0.223 0.000 2.563 25 H HA 0.078 4.634 4.556 -0.000 0.000 0.264 25 H C 0.716 176.059 175.328 0.026 0.000 0.957 25 H CA 0.158 56.253 56.048 0.078 0.000 1.173 25 H CB 0.172 29.931 29.762 -0.005 0.000 1.420 25 H HN 0.674 nan 8.280 nan 0.000 0.551 26 W N 1.981 123.093 121.300 -0.313 0.000 2.770 26 W HA 0.170 4.830 4.660 0.000 0.000 0.256 26 W C 2.812 179.252 176.519 -0.132 0.000 1.291 26 W CA 1.209 58.423 57.345 -0.218 0.000 1.396 26 W CB -0.180 29.091 29.460 -0.315 0.000 1.114 26 W HN 0.284 nan 8.180 nan 0.000 0.637 27 R N 0.754 121.323 120.500 0.116 0.000 2.189 27 R HA 0.197 4.537 4.340 -0.000 0.000 0.223 27 R C 1.931 178.250 176.300 0.032 0.000 1.092 27 R CA 1.630 57.762 56.100 0.053 0.000 0.989 27 R CB -1.386 28.936 30.300 0.036 0.000 0.876 27 R HN 0.242 nan 8.270 nan 0.000 0.457 28 A N 0.575 123.414 122.820 0.033 0.000 1.930 28 A HA 0.404 4.724 4.320 -0.000 0.000 0.215 28 A C 2.771 180.339 177.584 -0.028 0.000 1.176 28 A CA 1.290 53.329 52.037 0.003 0.000 0.632 28 A CB -0.669 18.336 19.000 0.008 0.000 0.819 28 A HN 0.790 nan 8.150 nan 0.000 0.445 29 A N 0.005 122.804 122.820 -0.037 0.000 1.842 29 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 29 A C 2.502 180.052 177.584 -0.056 0.000 1.206 29 A CA 2.181 54.175 52.037 -0.071 0.000 0.630 29 A CB -1.691 17.266 19.000 -0.072 0.000 0.839 29 A HN 0.889 nan 8.150 nan 0.000 0.447 30 G N -0.635 108.153 108.800 -0.020 0.000 2.503 30 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.221 30 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.221 30 G C 1.721 176.598 174.900 -0.038 0.000 1.131 30 G CA 2.064 47.149 45.100 -0.026 0.000 0.756 30 G HN 0.954 nan 8.290 nan 0.000 0.572 31 A N 1.403 124.204 122.820 -0.032 0.000 1.849 31 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 31 A C 2.921 180.474 177.584 -0.052 0.000 1.202 31 A CA 3.017 55.034 52.037 -0.033 0.000 0.629 31 A CB -1.286 17.699 19.000 -0.025 0.000 0.834 31 A HN 1.115 nan 8.150 nan 0.000 0.447 32 A N -1.261 121.517 122.820 -0.070 0.000 1.870 32 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 32 A C 2.305 179.819 177.584 -0.116 0.000 1.224 32 A CA 3.069 55.047 52.037 -0.098 0.000 0.650 32 A CB -1.791 17.129 19.000 -0.133 0.000 0.836 32 A HN 0.520 nan 8.150 nan 0.000 0.454 33 T N -0.309 114.166 114.554 -0.131 0.000 2.602 33 T HA -0.268 4.082 4.350 -0.000 0.000 0.264 33 T C 1.842 176.489 174.700 -0.088 0.000 1.085 33 T CA 2.361 64.383 62.100 -0.130 0.000 1.164 33 T CB -0.933 67.877 68.868 -0.097 0.000 0.860 33 T HN 0.233 nan 8.240 nan 0.000 0.442 34 V N 1.842 121.719 119.914 -0.061 0.000 2.214 34 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 34 V C 2.533 178.604 176.094 -0.039 0.000 1.047 34 V CA 2.184 64.460 62.300 -0.041 0.000 0.998 34 V CB -1.088 30.717 31.823 -0.030 0.000 0.633 34 V HN 0.465 nan 8.190 nan 0.000 0.446 35 L N -0.730 120.470 121.223 -0.039 0.000 2.011 35 L HA -0.309 4.031 4.340 -0.000 0.000 0.225 35 L C 2.538 179.388 176.870 -0.034 0.000 1.084 35 L CA 1.760 56.581 54.840 -0.031 0.000 0.791 35 L CB -1.140 40.898 42.059 -0.036 0.000 0.898 35 L HN 0.323 nan 8.230 nan 0.000 0.440 36 L N -0.201 120.987 121.223 -0.059 0.000 1.997 36 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 36 L C 2.509 179.356 176.870 -0.039 0.000 1.074 36 L CA 1.771 56.573 54.840 -0.063 0.000 0.763 36 L CB -0.585 41.404 42.059 -0.117 0.000 0.890 36 L HN -0.011 nan 8.230 nan 0.000 0.434 37 V N -0.348 119.543 119.914 -0.038 0.000 2.380 37 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 37 V C 2.448 178.543 176.094 0.003 0.000 1.063 37 V CA 2.164 64.455 62.300 -0.015 0.000 1.055 37 V CB -0.555 31.259 31.823 -0.015 0.000 0.657 37 V HN 0.430 nan 8.190 nan 0.000 0.455 38 I N -0.365 120.205 120.570 0.000 0.000 2.163 38 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 38 I C 2.354 178.488 176.117 0.028 0.000 1.081 38 I CA 1.289 62.598 61.300 0.014 0.000 1.353 38 I CB -0.551 37.455 38.000 0.009 0.000 1.054 38 I HN 0.118 nan 8.210 nan 0.000 0.407 39 V N 1.214 121.138 119.914 0.016 0.000 2.380 39 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 39 V C 2.353 178.466 176.094 0.031 0.000 1.063 39 V CA 1.725 64.039 62.300 0.023 0.000 1.055 39 V CB -0.802 31.021 31.823 0.001 0.000 0.657 39 V HN 0.358 nan 8.190 nan 0.000 0.455 40 L N -0.790 120.444 121.223 0.019 0.000 1.973 40 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 40 L C 2.478 179.397 176.870 0.081 0.000 1.073 40 L CA 1.709 56.566 54.840 0.027 0.000 0.746 40 L CB -0.670 41.399 42.059 0.018 0.000 0.891 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 L N -0.236 121.034 121.223 0.079 0.000 2.013 41 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 41 L C 2.889 179.848 176.870 0.149 0.000 1.073 41 L CA 1.330 56.233 54.840 0.105 0.000 0.753 41 L CB -0.985 41.113 42.059 0.066 0.000 0.890 41 L HN 0.305 nan 8.230 nan 0.000 0.432 42 A N 0.704 123.596 122.820 0.120 0.000 1.834 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 42 A C 2.454 180.135 177.584 0.162 0.000 1.203 42 A CA 2.097 54.217 52.037 0.140 0.000 0.621 42 A CB -1.586 17.471 19.000 0.095 0.000 0.841 42 A HN 0.431 nan 8.150 nan 0.000 0.446 43 G N -0.950 107.935 108.800 0.143 0.000 2.469 43 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 43 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 43 G C 1.830 176.887 174.900 0.260 0.000 1.150 43 G CA 1.525 46.740 45.100 0.190 0.000 0.763 43 G HN 0.492 nan 8.290 nan 0.000 0.561 44 S N -0.115 115.734 115.700 0.249 0.000 2.398 44 S HA -0.217 4.253 4.470 -0.000 0.000 0.220 44 S C 1.987 176.732 174.600 0.242 0.000 1.038 44 S CA 1.538 59.906 58.200 0.281 0.000 1.080 44 S CB -0.658 62.684 63.200 0.237 0.000 1.039 44 S HN 0.477 nan 8.310 nan 0.000 0.419 45 Y N 1.878 122.240 120.300 0.104 0.000 2.193 45 Y HA -0.156 4.394 4.550 0.000 0.000 0.285 45 Y C 2.096 178.031 175.900 0.057 0.000 1.166 45 Y CA 1.149 59.290 58.100 0.068 0.000 1.181 45 Y CB -0.610 37.880 38.460 0.049 0.000 0.976 45 Y HN 0.199 nan 8.280 nan 0.000 0.520 46 L N 0.525 121.741 121.223 -0.012 0.000 1.988 46 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 46 L C 2.504 179.325 176.870 -0.082 0.000 1.071 46 L CA 2.336 57.120 54.840 -0.093 0.000 0.744 46 L CB -1.559 40.527 42.059 0.045 0.000 0.893 46 L HN 0.206 nan 8.230 nan 0.000 0.433 47 A N -1.193 121.648 122.820 0.036 0.000 1.972 47 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 47 A C 2.287 179.818 177.584 -0.088 0.000 1.169 47 A CA 1.810 53.849 52.037 0.004 0.000 0.635 47 A CB -1.117 17.921 19.000 0.064 0.000 0.810 47 A HN 0.340 nan 8.150 nan 0.000 0.446 48 V N 0.391 120.261 119.914 -0.074 0.000 2.252 48 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 48 V C 2.513 178.535 176.094 -0.120 0.000 1.056 48 V CA 2.253 64.502 62.300 -0.085 0.000 1.022 48 V CB -0.767 31.034 31.823 -0.037 0.000 0.641 48 V HN 0.629 nan 8.190 nan 0.000 0.445 49 L N -0.097 121.019 121.223 -0.180 0.000 2.275 49 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 49 L C 2.480 179.255 176.870 -0.159 0.000 1.119 49 L CA 1.138 55.865 54.840 -0.188 0.000 0.790 49 L CB -0.752 41.135 42.059 -0.287 0.000 0.919 49 L HN 0.355 nan 8.230 nan 0.000 0.443 50 A N -0.749 121.988 122.820 -0.138 0.000 2.072 50 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 50 A C 2.192 179.742 177.584 -0.056 0.000 1.156 50 A CA 0.775 52.752 52.037 -0.100 0.000 0.701 50 A CB 0.022 19.007 19.000 -0.025 0.000 0.816 50 A HN 0.300 nan 8.150 nan 0.000 0.458 51 E N -0.486 119.665 120.200 -0.083 0.000 2.121 51 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 51 E C 0.692 177.246 176.600 -0.078 0.000 0.940 51 E CA -0.292 56.057 56.400 -0.085 0.000 0.884 51 E CB -0.361 29.253 29.700 -0.142 0.000 0.874 51 E HN 0.496 nan 8.360 nan 0.000 0.471 52 R N 0.747 121.196 120.500 -0.085 0.000 2.543 52 R HA -0.171 4.169 4.340 -0.000 0.000 0.280 52 R C 0.741 177.008 176.300 -0.054 0.000 0.885 52 R CA 1.286 57.346 56.100 -0.067 0.000 1.130 52 R CB -0.300 29.963 30.300 -0.062 0.000 0.871 52 R HN 0.489 nan 8.270 nan 0.000 0.424 53 G N 1.541 110.315 108.800 -0.045 0.000 2.176 53 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 53 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 53 G C -0.006 174.876 174.900 -0.030 0.000 0.979 53 G CA 0.163 45.242 45.100 -0.035 0.000 0.641 53 G HN 0.968 nan 8.290 nan 0.000 0.530 54 A N -0.075 122.725 122.820 -0.034 0.000 2.261 54 A HA 0.914 5.234 4.320 -0.000 0.000 0.323 54 A C -2.238 175.330 177.584 -0.026 0.000 1.107 54 A CA -1.233 50.790 52.037 -0.024 0.000 0.883 54 A CB 0.667 19.656 19.000 -0.019 0.000 1.251 54 A HN 0.146 nan 8.150 nan 0.000 0.502 55 P HA 0.382 nan 4.420 nan 0.000 0.275 55 P C 0.719 178.005 177.300 -0.023 0.000 1.227 55 P CA 1.317 64.408 63.100 -0.015 0.000 0.781 55 P CB 0.785 32.483 31.700 -0.004 0.000 0.906 56 G N 1.767 110.549 108.800 -0.029 0.000 2.187 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.261 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.261 56 G C 0.494 175.339 174.900 -0.092 0.000 1.000 56 G CA 0.079 45.151 45.100 -0.045 0.000 0.718 56 G HN 0.867 nan 8.290 nan 0.000 0.519 57 A N -0.901 121.869 122.820 -0.083 0.000 2.520 57 A HA 0.574 4.894 4.320 -0.000 0.000 0.245 57 A C 1.241 178.742 177.584 -0.139 0.000 1.072 57 A CA 1.040 53.010 52.037 -0.112 0.000 0.761 57 A CB 0.378 19.328 19.000 -0.082 0.000 1.004 57 A HN 0.341 nan 8.150 nan 0.000 0.499 58 Q N 1.509 121.189 119.800 -0.201 0.000 2.477 58 Q HA 0.189 4.529 4.340 -0.000 0.000 0.252 58 Q C 0.402 176.304 176.000 -0.163 0.000 0.869 58 Q CA 0.667 56.349 55.803 -0.200 0.000 0.969 58 Q CB 0.053 28.597 28.738 -0.325 0.000 1.144 58 Q HN 0.779 nan 8.270 nan 0.000 0.577 59 L N 1.978 123.071 121.223 -0.217 0.000 2.533 59 L HA 0.188 4.528 4.340 -0.000 0.000 0.239 59 L C 1.348 178.148 176.870 -0.116 0.000 1.376 59 L CA -0.066 54.658 54.840 -0.193 0.000 1.240 59 L CB -0.349 41.501 42.059 -0.349 0.000 1.487 59 L HN 0.077 nan 8.230 nan 0.000 0.419 60 I N -0.564 119.962 120.570 -0.073 0.000 2.260 60 I HA -0.065 4.105 4.170 -0.000 0.000 0.237 60 I C 1.578 177.684 176.117 -0.018 0.000 1.075 60 I CA 0.771 62.043 61.300 -0.047 0.000 1.376 60 I CB 0.143 38.121 38.000 -0.038 0.000 1.107 60 I HN 0.507 nan 8.210 nan 0.000 0.420 61 T N -2.576 111.982 114.554 0.005 0.000 2.882 61 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 61 T C 1.111 175.847 174.700 0.060 0.000 1.014 61 T CA 0.128 62.246 62.100 0.031 0.000 1.049 61 T CB 0.724 69.612 68.868 0.034 0.000 1.001 61 T HN 0.339 nan 8.240 nan 0.000 0.525 62 Y N 0.442 120.791 120.300 0.082 0.000 2.242 62 Y HA 0.153 4.703 4.550 -0.000 0.000 0.291 62 Y C -0.113 175.871 175.900 0.140 0.000 1.137 62 Y CA 1.234 59.409 58.100 0.125 0.000 1.181 62 Y CB -2.819 35.734 38.460 0.154 0.000 0.989 62 Y HN 0.726 nan 8.280 nan 0.000 0.527 63 P HA -0.145 nan 4.420 nan 0.000 0.216 63 P C 1.446 178.849 177.300 0.172 0.000 1.150 63 P CA 1.790 64.962 63.100 0.121 0.000 0.837 63 P CB -0.186 31.558 31.700 0.073 0.000 0.786 64 R N -0.353 120.244 120.500 0.161 0.000 2.061 64 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 64 R C 2.360 178.852 176.300 0.320 0.000 1.140 64 R CA 1.565 57.798 56.100 0.221 0.000 0.940 64 R CB -1.275 29.104 30.300 0.133 0.000 0.839 64 R HN 0.094 nan 8.270 nan 0.000 0.429 65 A N 1.470 124.432 122.820 0.237 0.000 1.927 65 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 65 A C 2.120 179.967 177.584 0.437 0.000 1.185 65 A CA 1.513 53.736 52.037 0.311 0.000 0.639 65 A CB -0.708 18.410 19.000 0.198 0.000 0.820 65 A HN 0.279 nan 8.150 nan 0.000 0.451 66 L N -0.830 120.590 121.223 0.328 0.000 1.971 66 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 66 L C 2.380 179.454 176.870 0.341 0.000 1.072 66 L CA 2.628 57.641 54.840 0.289 0.000 0.758 66 L CB -0.716 41.484 42.059 0.235 0.000 0.889 66 L HN 0.720 nan 8.230 nan 0.000 0.433 67 W N -0.749 120.652 121.300 0.169 0.000 2.315 67 W HA -0.361 4.299 4.660 -0.000 0.000 0.323 67 W C 2.366 178.997 176.519 0.187 0.000 1.233 67 W CA 1.652 59.092 57.345 0.158 0.000 1.267 67 W CB -0.942 28.615 29.460 0.162 0.000 1.160 67 W HN 0.500 nan 8.180 nan 0.000 0.474 68 W N 2.218 123.511 121.300 -0.012 0.000 2.290 68 W HA -0.347 4.313 4.660 -0.000 0.000 0.323 68 W C 2.627 179.047 176.519 -0.164 0.000 1.260 68 W CA 3.592 60.836 57.345 -0.170 0.000 1.266 68 W CB -0.991 28.465 29.460 -0.007 0.000 1.149 68 W HN -0.164 nan 8.180 nan 0.000 0.482 69 S N 0.332 115.845 115.700 -0.313 0.000 2.372 69 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 69 S C 1.830 176.160 174.600 -0.450 0.000 1.044 69 S CA 2.215 60.080 58.200 -0.558 0.000 1.050 69 S CB -1.065 62.046 63.200 -0.149 0.000 0.901 69 S HN 0.238 nan 8.310 nan 0.000 0.447 70 V N 1.833 121.577 119.914 -0.284 0.000 2.233 70 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 70 V C 2.445 178.286 176.094 -0.422 0.000 1.050 70 V CA 2.158 64.311 62.300 -0.246 0.000 1.010 70 V CB -0.786 30.965 31.823 -0.121 0.000 0.637 70 V HN 0.559 nan 8.190 nan 0.000 0.444 71 E N -0.222 119.571 120.200 -0.678 0.000 2.267 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 71 E C 2.010 178.289 176.600 -0.535 0.000 0.998 71 E CA 1.793 57.765 56.400 -0.712 0.000 0.830 71 E CB -0.016 29.163 29.700 -0.868 0.000 0.751 71 E HN 0.692 nan 8.360 nan 0.000 0.491 72 T N -0.364 113.826 114.554 -0.607 0.000 2.953 72 T HA 0.145 4.495 4.350 -0.000 0.000 0.247 72 T C 1.764 176.241 174.700 -0.371 0.000 1.029 72 T CA 0.712 62.480 62.100 -0.552 0.000 1.144 72 T CB -0.022 68.267 68.868 -0.966 0.000 0.870 72 T HN 0.271 nan 8.240 nan 0.000 0.446 73 A N 1.845 124.466 122.820 -0.331 0.000 2.121 73 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 73 A C 2.318 179.842 177.584 -0.099 0.000 1.154 73 A CA 1.748 53.689 52.037 -0.160 0.000 0.679 73 A CB -0.847 18.098 19.000 -0.091 0.000 0.795 73 A HN 0.597 nan 8.150 nan 0.000 0.458 74 T N -4.201 110.231 114.554 -0.202 0.000 3.040 74 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 74 T C 1.020 175.538 174.700 -0.304 0.000 1.058 74 T CA 1.241 63.169 62.100 -0.287 0.000 0.988 74 T CB -0.630 68.073 68.868 -0.276 0.000 0.993 74 T HN 1.346 nan 8.240 nan 0.000 0.519 75 T N -0.410 113.982 114.554 -0.270 0.000 5.060 75 T HA -0.255 4.095 4.350 -0.000 0.000 0.309 75 T C 1.147 175.691 174.700 -0.260 0.000 1.248 75 T CA 0.727 62.686 62.100 -0.236 0.000 2.322 75 T CB -2.860 65.897 68.868 -0.184 0.000 1.982 75 T HN 0.370 nan 8.240 nan 0.000 0.955 76 V N 1.139 120.842 119.914 -0.352 0.000 2.594 76 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 76 V C 2.744 178.587 176.094 -0.418 0.000 1.069 76 V CA 1.681 63.715 62.300 -0.442 0.000 1.082 76 V CB -1.486 29.919 31.823 -0.696 0.000 0.680 76 V HN 1.630 nan 8.190 nan 0.000 0.469 77 G N -0.588 108.006 108.800 -0.343 0.000 2.450 77 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.302 77 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.302 77 G C 0.440 175.310 174.900 -0.050 0.000 0.957 77 G CA 0.973 45.972 45.100 -0.169 0.000 1.005 77 G HN 0.598 nan 8.290 nan 0.000 0.514 78 Y N -0.557 119.747 120.300 0.007 0.000 2.271 78 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 78 Y C 2.592 178.552 175.900 0.100 0.000 1.189 78 Y CA 1.119 59.257 58.100 0.064 0.000 1.229 78 Y CB -0.106 38.422 38.460 0.114 0.000 0.973 78 Y HN 1.070 nan 8.280 nan 0.000 0.537 79 G N 0.484 109.451 108.800 0.277 0.000 2.176 79 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 79 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 79 G C 0.486 175.594 174.900 0.346 0.000 1.024 79 G CA 0.532 45.810 45.100 0.296 0.000 0.755 79 G HN 0.614 nan 8.290 nan 0.000 0.507 80 D N -0.694 119.901 120.400 0.325 0.000 2.354 80 D HA 0.152 4.792 4.640 -0.000 0.000 0.209 80 D C 0.908 177.323 176.300 0.191 0.000 1.015 80 D CA 0.375 54.527 54.000 0.253 0.000 0.867 80 D CB 0.349 41.308 40.800 0.266 0.000 0.933 80 D HN 0.509 nan 8.370 nan 0.000 0.520 81 L N 0.354 121.719 121.223 0.236 0.000 2.513 81 L HA 0.458 4.798 4.340 -0.000 0.000 0.261 81 L C -1.439 175.533 176.870 0.170 0.000 0.945 81 L CA -1.259 53.626 54.840 0.075 0.000 0.848 81 L CB 2.118 44.282 42.059 0.174 0.000 1.334 81 L HN 0.036 nan 8.230 nan 0.000 0.407 82 Y N 1.665 121.910 120.300 -0.092 0.000 2.741 82 Y HA 0.721 5.271 4.550 0.000 0.000 0.339 82 Y C -3.179 172.563 175.900 -0.264 0.000 1.226 82 Y CA -2.303 55.726 58.100 -0.118 0.000 1.072 82 Y CB 0.747 39.247 38.460 0.066 0.000 1.331 82 Y HN 0.261 nan 8.280 nan 0.000 0.453 83 P HA 0.321 nan 4.420 nan 0.000 0.277 83 P C -0.282 177.085 177.300 0.112 0.000 1.240 83 P CA -0.324 62.737 63.100 -0.065 0.000 0.798 83 P CB 2.672 34.344 31.700 -0.046 0.000 0.979 84 V N -0.058 119.874 119.914 0.029 0.000 3.411 84 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 84 V C 1.086 177.206 176.094 0.043 0.000 1.543 84 V CA 0.516 62.858 62.300 0.070 0.000 1.028 84 V CB 0.273 32.121 31.823 0.041 0.000 0.840 84 V HN 0.709 nan 8.190 nan 0.000 0.435 85 T N -2.036 112.539 114.554 0.035 0.000 2.882 85 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 85 T C 1.520 176.261 174.700 0.068 0.000 0.992 85 T CA 0.294 62.432 62.100 0.064 0.000 1.076 85 T CB 1.786 70.710 68.868 0.094 0.000 0.961 85 T HN 0.283 nan 8.240 nan 0.000 0.490 86 L N 1.196 122.443 121.223 0.040 0.000 2.263 86 L HA 0.097 4.437 4.340 -0.000 0.000 0.216 86 L C 2.278 179.070 176.870 -0.129 0.000 1.111 86 L CA 1.582 56.383 54.840 -0.064 0.000 0.773 86 L CB -2.036 39.946 42.059 -0.128 0.000 0.906 86 L HN 1.015 nan 8.230 nan 0.000 0.439 87 W N -0.602 120.697 121.300 -0.003 0.000 2.539 87 W HA 0.272 4.932 4.660 0.000 0.000 0.299 87 W C 2.583 179.105 176.519 0.005 0.000 1.165 87 W CA 1.024 58.369 57.345 -0.001 0.000 1.400 87 W CB -0.573 28.879 29.460 -0.014 0.000 1.123 87 W HN 0.262 nan 8.180 nan 0.000 0.533 88 G N 0.622 109.560 108.800 0.229 0.000 2.475 88 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 88 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 88 G C 1.489 176.463 174.900 0.123 0.000 1.125 88 G CA 0.803 45.965 45.100 0.104 0.000 0.755 88 G HN 0.193 nan 8.290 nan 0.000 0.565 89 R N -0.564 119.998 120.500 0.103 0.000 2.235 89 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 89 R C 2.349 178.712 176.300 0.105 0.000 1.059 89 R CA 0.883 57.047 56.100 0.106 0.000 0.997 89 R CB -0.420 29.911 30.300 0.051 0.000 0.884 89 R HN 0.444 nan 8.270 nan 0.000 0.462 90 C N -0.385 118.972 119.300 0.095 0.000 2.522 90 C HA 0.034 4.494 4.460 -0.000 0.000 0.280 90 C C 2.650 177.730 174.990 0.150 0.000 1.303 90 C CA -0.066 58.998 59.018 0.077 0.000 1.709 90 C CB -0.519 27.238 27.740 0.029 0.000 2.071 90 C HN 0.189 nan 8.230 nan 0.000 0.492 91 V N 2.104 122.149 119.914 0.218 0.000 2.453 91 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 91 V C 2.652 178.921 176.094 0.293 0.000 1.068 91 V CA 2.282 64.735 62.300 0.255 0.000 1.070 91 V CB -1.395 30.604 31.823 0.293 0.000 0.664 91 V HN 0.619 nan 8.190 nan 0.000 0.461 92 A N 0.175 123.208 122.820 0.354 0.000 1.828 92 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 92 A C 2.368 180.023 177.584 0.118 0.000 1.203 92 A CA 2.112 54.352 52.037 0.338 0.000 0.614 92 A CB -0.990 18.253 19.000 0.404 0.000 0.844 92 A HN 0.289 nan 8.150 nan 0.000 0.445 93 V N -0.057 119.916 119.914 0.098 0.000 2.277 93 V HA -0.346 3.774 4.120 -0.000 0.000 0.255 93 V C 2.549 178.658 176.094 0.024 0.000 1.074 93 V CA 2.388 64.713 62.300 0.042 0.000 1.058 93 V CB -1.257 30.585 31.823 0.031 0.000 0.656 93 V HN 0.377 nan 8.190 nan 0.000 0.449 94 V N -0.566 119.375 119.914 0.044 0.000 2.261 94 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 94 V C 2.393 178.488 176.094 0.003 0.000 1.047 94 V CA 2.122 64.441 62.300 0.032 0.000 1.015 94 V CB -0.552 31.307 31.823 0.059 0.000 0.642 94 V HN 0.419 nan 8.190 nan 0.000 0.446 95 V N -0.196 119.710 119.914 -0.014 0.000 2.252 95 V HA -0.390 3.730 4.120 -0.000 0.000 0.249 95 V C 2.368 178.402 176.094 -0.099 0.000 1.056 95 V CA 2.712 64.959 62.300 -0.088 0.000 1.022 95 V CB -0.694 30.992 31.823 -0.229 0.000 0.641 95 V HN 0.462 nan 8.190 nan 0.000 0.445 96 M N -0.339 119.202 119.600 -0.098 0.000 2.126 96 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 96 M C 2.238 178.513 176.300 -0.042 0.000 1.073 96 M CA 2.123 57.372 55.300 -0.085 0.000 1.103 96 M CB -0.945 31.614 32.600 -0.068 0.000 1.284 96 M HN 0.239 nan 8.290 nan 0.000 0.420 97 V N 0.916 120.814 119.914 -0.026 0.000 2.370 97 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 97 V C 2.705 178.796 176.094 -0.006 0.000 1.068 97 V CA 2.068 64.360 62.300 -0.013 0.000 1.061 97 V CB -1.758 30.060 31.823 -0.008 0.000 0.656 97 V HN 0.588 nan 8.190 nan 0.000 0.455 98 A N 0.770 123.583 122.820 -0.012 0.000 1.851 98 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 98 A C 2.485 180.070 177.584 0.001 0.000 1.195 98 A CA 2.294 54.323 52.037 -0.013 0.000 0.622 98 A CB -1.481 17.505 19.000 -0.023 0.000 0.831 98 A HN 0.529 nan 8.150 nan 0.000 0.444 99 G N -0.048 108.767 108.800 0.025 0.000 2.459 99 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 99 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 99 G C 1.541 176.594 174.900 0.255 0.000 1.183 99 G CA 1.181 46.369 45.100 0.146 0.000 0.776 99 G HN 0.493 nan 8.290 nan 0.000 0.552 100 I N 0.821 121.460 120.570 0.115 0.000 2.113 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 100 I C 3.005 179.179 176.117 0.096 0.000 1.064 100 I CA 1.812 63.160 61.300 0.080 0.000 1.320 100 I CB -0.919 37.086 38.000 0.008 0.000 1.028 100 I HN 0.136 nan 8.210 nan 0.000 0.406 101 T N 0.312 114.895 114.554 0.048 0.000 2.622 101 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 101 T C 2.130 176.833 174.700 0.005 0.000 1.047 101 T CA 1.960 64.070 62.100 0.017 0.000 1.159 101 T CB -0.341 68.524 68.868 -0.005 0.000 0.863 101 T HN 0.312 nan 8.240 nan 0.000 0.422 102 S N 1.164 116.848 115.700 -0.027 0.000 2.369 102 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 102 S C 1.771 176.278 174.600 -0.156 0.000 1.043 102 S CA 1.559 59.678 58.200 -0.135 0.000 1.074 102 S CB -0.731 62.318 63.200 -0.252 0.000 0.962 102 S HN 0.427 nan 8.310 nan 0.000 0.433 103 F N 1.636 121.550 119.950 -0.061 0.000 2.102 103 F HA 0.004 4.531 4.527 0.000 0.000 0.298 103 F C 2.776 178.536 175.800 -0.067 0.000 1.105 103 F CA 0.935 58.898 58.000 -0.063 0.000 1.239 103 F CB -1.192 37.772 39.000 -0.061 0.000 0.991 103 F HN 0.319 nan 8.300 nan 0.000 0.474 104 G N 0.107 108.990 108.800 0.140 0.000 2.475 104 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 104 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 104 G C 1.632 176.528 174.900 -0.007 0.000 1.125 104 G CA 1.142 46.269 45.100 0.045 0.000 0.755 104 G HN 0.343 nan 8.290 nan 0.000 0.565 105 L N 0.565 121.771 121.223 -0.028 0.000 1.988 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 105 L C 2.869 179.676 176.870 -0.105 0.000 1.071 105 L CA 1.451 56.248 54.840 -0.070 0.000 0.744 105 L CB -0.508 41.501 42.059 -0.083 0.000 0.893 105 L HN 0.040 nan 8.230 nan 0.000 0.433 106 V N -0.299 119.548 119.914 -0.110 0.000 2.568 106 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 106 V C 2.445 178.459 176.094 -0.132 0.000 1.072 106 V CA 2.141 64.354 62.300 -0.145 0.000 1.084 106 V CB -1.205 30.546 31.823 -0.121 0.000 0.676 106 V HN 0.593 nan 8.190 nan 0.000 0.469 107 T N 0.088 114.601 114.554 -0.069 0.000 2.904 107 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 107 T C 2.075 176.706 174.700 -0.115 0.000 1.059 107 T CA 1.346 63.406 62.100 -0.067 0.000 1.137 107 T CB -0.248 68.607 68.868 -0.021 0.000 0.879 107 T HN 0.590 nan 8.240 nan 0.000 0.467 108 A N 1.594 124.342 122.820 -0.120 0.000 1.873 108 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 108 A C 2.652 180.104 177.584 -0.219 0.000 1.186 108 A CA 1.768 53.719 52.037 -0.143 0.000 0.616 108 A CB -1.173 17.754 19.000 -0.122 0.000 0.823 108 A HN 0.484 nan 8.150 nan 0.000 0.442 109 A N -0.286 122.367 122.820 -0.278 0.000 1.908 109 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 109 A C 2.192 179.523 177.584 -0.423 0.000 1.181 109 A CA 1.532 53.318 52.037 -0.419 0.000 0.627 109 A CB -0.679 17.954 19.000 -0.612 0.000 0.818 109 A HN 0.477 nan 8.150 nan 0.000 0.445 110 L N -0.989 120.017 121.223 -0.361 0.000 2.043 110 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 110 L C 3.103 179.768 176.870 -0.342 0.000 1.075 110 L CA 1.315 56.001 54.840 -0.258 0.000 0.752 110 L CB -0.511 41.402 42.059 -0.244 0.000 0.891 110 L HN 0.500 nan 8.230 nan 0.000 0.432 111 A N -1.190 121.466 122.820 -0.273 0.000 1.854 111 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 111 A C 2.353 179.903 177.584 -0.056 0.000 1.192 111 A CA 2.037 53.964 52.037 -0.183 0.000 0.611 111 A CB -1.026 17.919 19.000 -0.092 0.000 0.832 111 A HN 0.344 nan 8.150 nan 0.000 0.442 112 T N -1.977 112.511 114.554 -0.110 0.000 2.869 112 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 112 T C 1.427 176.167 174.700 0.067 0.000 1.082 112 T CA 1.964 63.989 62.100 -0.124 0.000 1.123 112 T CB -0.379 68.246 68.868 -0.406 0.000 0.856 112 T HN 0.678 nan 8.240 nan 0.000 0.499 113 W N 0.140 121.429 121.300 -0.019 0.000 2.443 113 W HA 0.219 4.879 4.660 -0.000 0.000 0.296 113 W C 1.610 178.317 176.519 0.314 0.000 1.202 113 W CA 0.206 57.705 57.345 0.256 0.000 1.312 113 W CB -0.825 28.850 29.460 0.359 0.000 1.120 113 W HN 0.302 nan 8.180 nan 0.000 0.536 114 F N 0.128 120.011 119.950 -0.112 0.000 2.216 114 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 114 F C 1.853 177.555 175.800 -0.163 0.000 1.085 114 F CA 0.997 58.810 58.000 -0.312 0.000 1.326 114 F CB -0.311 38.569 39.000 -0.200 0.000 1.027 114 F HN -0.348 nan 8.300 nan 0.000 0.497 115 V N -0.500 119.495 119.914 0.135 0.000 3.573 115 V HA -0.052 4.068 4.120 -0.000 0.000 0.270 115 V C 2.128 178.267 176.094 0.075 0.000 1.221 115 V CA 1.268 63.611 62.300 0.071 0.000 1.163 115 V CB -0.609 31.246 31.823 0.054 0.000 0.847 115 V HN 0.407 nan 8.190 nan 0.000 0.468 116 G N 0.394 109.263 108.800 0.114 0.000 2.492 116 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 116 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 116 G C 1.603 176.556 174.900 0.089 0.000 1.147 116 G CA 0.686 45.880 45.100 0.155 0.000 0.809 116 G HN 0.550 nan 8.290 nan 0.000 0.533 117 R N -0.051 120.457 120.500 0.013 0.000 2.393 117 R HA 0.609 4.949 4.340 -0.000 0.000 0.244 117 R C 1.739 178.009 176.300 -0.050 0.000 0.920 117 R CA 1.340 57.423 56.100 -0.028 0.000 1.076 117 R CB -1.048 29.194 30.300 -0.098 0.000 1.119 117 R HN 0.499 nan 8.270 nan 0.000 0.524 118 E N -0.237 119.944 120.200 -0.032 0.000 2.307 118 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 118 E C 1.446 178.039 176.600 -0.013 0.000 0.975 118 E CA 0.140 56.517 56.400 -0.037 0.000 0.878 118 E CB 0.171 29.852 29.700 -0.031 0.000 0.845 118 E HN 0.433 nan 8.360 nan 0.000 0.488 119 Q N 0.226 120.031 119.800 0.008 0.000 2.217 119 Q HA 0.343 4.683 4.340 -0.000 0.000 0.226 119 Q C 0.233 176.244 176.000 0.018 0.000 0.875 119 Q CA 0.644 56.457 55.803 0.016 0.000 0.974 119 Q CB 0.382 29.138 28.738 0.029 0.000 1.079 119 Q HN 0.728 nan 8.270 nan 0.000 0.463 120 E N 0.000 120.205 120.200 0.008 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.405 56.400 0.008 0.000 0.976 120 E CB 0.000 29.709 29.700 0.016 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440