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 1n13_1_B DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.076 0.000 1.063 54 I CA 0.000 61.349 61.300 0.081 0.000 1.566 54 I CB 0.000 38.049 38.000 0.081 0.000 1.214 55 M N 7.806 127.462 119.600 0.093 0.000 2.105 55 M HA 0.442 4.932 4.480 0.016 0.000 0.350 55 M C -2.370 173.972 176.300 0.070 0.000 1.308 55 M CA -1.026 54.316 55.300 0.070 0.000 1.108 55 M CB 1.089 33.734 32.600 0.075 0.000 1.622 55 M HN 0.150 nan 8.290 nan 0.000 0.468 56 P HA 0.131 nan 4.420 nan 0.000 0.266 56 P C -2.602 174.714 177.300 0.028 0.000 1.193 56 P CA -0.494 62.625 63.100 0.031 0.000 0.770 56 P CB -0.253 31.449 31.700 0.004 0.000 0.836 57 P HA -0.052 nan 4.420 nan 0.000 0.267 57 P C 0.518 177.818 177.300 0.001 0.000 1.200 57 P CA 0.583 63.686 63.100 0.005 0.000 0.772 57 P CB -0.020 31.671 31.700 -0.015 0.000 0.855 58 E N -0.037 120.162 120.200 -0.001 0.000 3.916 58 E HA -0.290 4.070 4.350 0.016 0.000 0.331 58 E C -0.405 176.195 176.600 0.001 0.000 0.729 58 E CA 0.736 57.135 56.400 -0.002 0.000 1.222 58 E CB -1.893 27.804 29.700 -0.005 0.000 1.633 58 E HN 0.450 nan 8.360 nan 0.000 0.437 59 A N 1.041 123.862 122.820 0.002 0.000 2.366 59 A HA 0.423 4.753 4.320 0.016 0.000 0.249 59 A C 0.131 177.718 177.584 0.006 0.000 1.084 59 A CA 0.617 52.652 52.037 -0.004 0.000 0.794 59 A CB 0.698 19.694 19.000 -0.008 0.000 1.034 59 A HN 0.409 nan 8.150 nan 0.000 0.491 60 E N 0.894 121.098 120.200 0.006 0.000 2.238 60 E HA 0.507 4.866 4.350 0.016 0.000 0.267 60 E C -1.239 175.371 176.600 0.017 0.000 0.887 60 E CA -0.614 55.793 56.400 0.012 0.000 0.769 60 E CB 1.173 30.881 29.700 0.013 0.000 1.187 60 E HN 0.593 nan 8.360 nan 0.000 0.416 61 I N 4.891 125.471 120.570 0.016 0.000 2.379 61 I HA 0.150 4.330 4.170 0.016 0.000 0.290 61 I C 0.037 176.167 176.117 0.021 0.000 1.063 61 I CA -0.290 61.021 61.300 0.019 0.000 1.351 61 I CB 0.580 38.588 38.000 0.013 0.000 1.410 61 I HN 0.288 nan 8.210 nan 0.000 0.505 62 V N 5.248 125.179 119.914 0.029 0.000 3.130 62 V HA 0.689 4.819 4.120 0.016 0.000 0.310 62 V C -2.471 173.643 176.094 0.034 0.000 1.158 62 V CA -1.737 60.582 62.300 0.032 0.000 1.029 62 V CB 1.342 33.190 31.823 0.042 0.000 1.057 62 V HN 0.570 nan 8.190 nan 0.000 0.436 63 P HA 0.270 nan 4.420 nan 0.000 0.271 63 P C -0.399 176.921 177.300 0.033 0.000 1.218 63 P CA -0.346 62.771 63.100 0.028 0.000 0.780 63 P CB 0.763 32.478 31.700 0.024 0.000 0.901 64 L N 4.664 125.902 121.223 0.025 0.000 2.667 64 L HA 0.036 4.386 4.340 0.016 0.000 0.278 64 L C -1.946 174.935 176.870 0.019 0.000 1.217 64 L CA -0.444 54.407 54.840 0.018 0.000 0.935 64 L CB -1.110 40.950 42.059 0.002 0.000 1.193 64 L HN 0.352 nan 8.230 nan 0.000 0.493 65 P HA 0.164 nan 4.420 nan 0.000 0.275 65 P C -1.177 176.127 177.300 0.007 0.000 1.266 65 P CA -0.526 62.607 63.100 0.056 0.000 0.793 65 P CB 0.414 32.204 31.700 0.150 0.000 1.074 66 K N 1.240 121.657 120.400 0.029 0.000 2.292 66 K HA 0.270 4.600 4.320 0.016 0.000 0.290 66 K C -0.299 176.288 176.600 -0.023 0.000 1.083 66 K CA 0.120 56.409 56.287 0.002 0.000 0.918 66 K CB -0.533 31.983 32.500 0.026 0.000 1.089 66 K HN 0.412 nan 8.250 nan 0.000 0.473 67 L N 5.344 126.497 121.223 -0.118 0.000 2.292 67 L HA 0.311 4.661 4.340 0.016 0.000 0.284 67 L C -1.924 174.867 176.870 -0.132 0.000 1.065 67 L CA -2.166 52.532 54.840 -0.237 0.000 0.806 67 L CB 0.751 42.564 42.059 -0.411 0.000 1.175 67 L HN 0.237 nan 8.230 nan 0.000 0.431 68 P HA 0.120 nan 4.420 nan 0.000 0.268 68 P C -0.382 176.884 177.300 -0.056 0.000 1.204 68 P CA -0.089 63.001 63.100 -0.017 0.000 0.768 68 P CB 0.472 32.208 31.700 0.059 0.000 0.842 69 M N 2.213 121.788 119.600 -0.041 0.000 2.284 69 M HA 0.146 4.636 4.480 0.016 0.000 0.351 69 M C 1.472 177.750 176.300 -0.037 0.000 1.443 69 M CA 1.223 56.494 55.300 -0.049 0.000 1.031 69 M CB -0.534 32.044 32.600 -0.036 0.000 1.893 69 M HN 0.804 nan 8.290 nan 0.000 0.456 70 G N 1.720 110.491 108.800 -0.049 0.000 2.176 70 G HA2 -0.193 3.776 3.960 0.016 0.000 0.253 70 G HA3 -0.193 3.776 3.960 0.016 0.000 0.253 70 G C 0.241 175.132 174.900 -0.015 0.000 0.979 70 G CA -0.028 45.054 45.100 -0.029 0.000 0.641 70 G HN 1.077 nan 8.290 nan 0.000 0.530 71 A N 0.215 123.011 122.820 -0.041 0.000 2.483 71 A HA 0.565 4.895 4.320 0.016 0.000 0.238 71 A C 0.792 178.377 177.584 0.002 0.000 1.070 71 A CA 0.326 52.358 52.037 -0.009 0.000 0.770 71 A CB 0.177 19.075 19.000 -0.169 0.000 1.008 71 A HN 0.964 nan 8.150 nan 0.000 0.497 72 L N 3.341 124.644 121.223 0.134 0.000 2.328 72 L HA 0.240 4.589 4.340 0.016 0.000 0.280 72 L C -0.694 176.327 176.870 0.251 0.000 1.111 72 L CA -0.459 54.471 54.840 0.151 0.000 0.909 72 L CB 0.253 42.409 42.059 0.162 0.000 1.277 72 L HN 0.395 nan 8.230 nan 0.000 0.433 73 V N 4.409 124.394 119.914 0.118 0.000 2.364 73 V HA 0.257 4.387 4.120 0.016 0.000 0.272 73 V C -1.931 174.283 176.094 0.201 0.000 1.036 73 V CA -1.683 60.709 62.300 0.154 0.000 0.880 73 V CB 1.007 32.766 31.823 -0.107 0.000 0.991 73 V HN 0.542 nan 8.190 nan 0.000 0.460 74 P HA 0.285 nan 4.420 nan 0.000 0.266 74 P C -0.398 177.005 177.300 0.171 0.000 1.215 74 P CA 0.364 63.581 63.100 0.195 0.000 0.763 74 P CB 0.367 32.177 31.700 0.183 0.000 0.806 75 T N 1.956 116.615 114.554 0.176 0.000 2.971 75 T HA 0.630 4.990 4.350 0.016 0.000 0.304 75 T C -0.723 174.092 174.700 0.191 0.000 1.038 75 T CA -0.527 61.696 62.100 0.203 0.000 1.007 75 T CB 1.755 70.796 68.868 0.288 0.000 1.055 75 T HN 0.260 nan 8.240 nan 0.000 0.451 76 A N 3.152 126.048 122.820 0.127 0.000 2.290 76 A HA 0.846 5.175 4.320 0.016 0.000 0.310 76 A C -0.972 176.672 177.584 0.101 0.000 1.202 76 A CA -0.564 51.497 52.037 0.040 0.000 0.837 76 A CB 0.051 19.063 19.000 0.020 0.000 1.139 76 A HN 0.911 nan 8.150 nan 0.000 0.509 77 Y N -0.427 119.869 120.300 -0.006 0.000 2.609 77 Y HA 0.778 5.339 4.550 0.018 0.000 0.336 77 Y C -0.144 175.742 175.900 -0.024 0.000 1.129 77 Y CA -1.015 57.025 58.100 -0.101 0.000 1.040 77 Y CB 0.856 39.239 38.460 -0.129 0.000 1.310 77 Y HN 0.881 nan 8.280 nan 0.000 0.460 78 G N 1.025 109.915 108.800 0.151 0.000 2.591 78 G HA2 0.608 4.578 3.960 0.016 0.000 0.306 78 G HA3 0.608 4.578 3.960 0.016 0.000 0.306 78 G C -2.220 172.832 174.900 0.253 0.000 1.334 78 G CA -0.981 44.202 45.100 0.139 0.000 0.981 78 G HN 1.172 nan 8.290 nan 0.000 0.491 79 Y N 0.108 120.492 120.300 0.139 0.000 2.609 79 Y HA 0.819 5.377 4.550 0.012 0.000 0.336 79 Y C -1.554 174.390 175.900 0.074 0.000 1.129 79 Y CA -1.683 56.515 58.100 0.163 0.000 1.040 79 Y CB 1.917 40.574 38.460 0.328 0.000 1.310 79 Y HN 0.680 nan 8.280 nan 0.000 0.460 80 I N 3.326 123.916 120.570 0.033 0.000 2.692 80 I HA 0.628 4.808 4.170 0.016 0.000 0.293 80 I C -1.983 174.182 176.117 0.079 0.000 1.200 80 I CA -1.017 60.231 61.300 -0.085 0.000 1.036 80 I CB 1.838 39.777 38.000 -0.101 0.000 1.258 80 I HN 0.763 nan 8.210 nan 0.000 0.421 81 I N 5.888 126.496 120.570 0.064 0.000 2.509 81 I HA 0.499 4.679 4.170 0.016 0.000 0.293 81 I C -0.542 175.603 176.117 0.047 0.000 1.020 81 I CA -0.507 60.845 61.300 0.086 0.000 1.088 81 I CB 2.088 40.166 38.000 0.130 0.000 1.267 81 I HN 0.521 nan 8.210 nan 0.000 0.430 82 S N 2.722 118.453 115.700 0.052 0.000 2.546 82 S HA 0.431 4.911 4.470 0.016 0.000 0.274 82 S C -0.850 173.779 174.600 0.049 0.000 1.121 82 S CA -0.669 57.558 58.200 0.045 0.000 0.887 82 S CB 1.519 64.748 63.200 0.048 0.000 1.094 82 S HN 0.726 nan 8.310 nan 0.000 0.474 83 D N 1.884 122.306 120.400 0.036 0.000 2.538 83 D HA 0.196 4.846 4.640 0.016 0.000 0.231 83 D C -0.249 176.069 176.300 0.029 0.000 1.229 83 D CA -0.139 53.881 54.000 0.033 0.000 0.828 83 D CB 0.184 40.999 40.800 0.025 0.000 1.035 83 D HN 0.228 nan 8.370 nan 0.000 0.495 84 V N 1.731 121.663 119.914 0.030 0.000 2.334 84 V HA 0.311 4.441 4.120 0.016 0.000 0.267 84 V C -2.168 173.941 176.094 0.023 0.000 1.040 84 V CA -1.671 60.642 62.300 0.023 0.000 0.866 84 V CB 0.925 32.759 31.823 0.019 0.000 1.019 84 V HN -0.030 nan 8.190 nan 0.000 0.468 85 P HA 0.160 nan 4.420 nan 0.000 0.262 85 P C 1.096 178.400 177.300 0.006 0.000 1.182 85 P CA 1.485 64.593 63.100 0.013 0.000 0.761 85 P CB 0.588 32.294 31.700 0.010 0.000 0.795 86 G N 1.953 110.751 108.800 -0.003 0.000 2.225 86 G HA2 -0.286 3.684 3.960 0.016 0.000 0.254 86 G HA3 -0.286 3.684 3.960 0.016 0.000 0.254 86 G C 0.250 175.145 174.900 -0.007 0.000 0.988 86 G CA 0.006 45.099 45.100 -0.011 0.000 0.625 86 G HN 0.619 nan 8.290 nan 0.000 0.527 87 E N 1.328 121.532 120.200 0.006 0.000 2.344 87 E HA 0.465 4.825 4.350 0.016 0.000 0.270 87 E C -0.134 176.476 176.600 0.017 0.000 1.021 87 E CA 0.115 56.524 56.400 0.014 0.000 0.887 87 E CB 0.343 30.057 29.700 0.023 0.000 0.997 87 E HN 0.132 nan 8.360 nan 0.000 0.429 88 T N 6.044 120.608 114.554 0.017 0.000 2.744 88 T HA 0.387 4.747 4.350 0.016 0.000 0.291 88 T C 0.030 174.757 174.700 0.045 0.000 0.957 88 T CA -0.485 61.629 62.100 0.023 0.000 1.002 88 T CB 0.022 68.899 68.868 0.015 0.000 0.919 88 T HN 0.436 nan 8.240 nan 0.000 0.468 89 I N 0.526 121.140 120.570 0.074 0.000 2.646 89 I HA 0.894 5.074 4.170 0.016 0.000 0.299 89 I C -0.229 175.940 176.117 0.086 0.000 1.036 89 I CA -0.947 60.396 61.300 0.072 0.000 1.074 89 I CB 2.409 40.457 38.000 0.080 0.000 1.258 89 I HN 0.615 nan 8.210 nan 0.000 0.430 90 S N 3.317 119.054 115.700 0.061 0.000 2.588 90 S HA 0.970 5.450 4.470 0.016 0.000 0.275 90 S C -0.788 173.839 174.600 0.046 0.000 1.130 90 S CA -0.645 57.599 58.200 0.074 0.000 0.855 90 S CB 1.954 65.209 63.200 0.092 0.000 1.116 90 S HN 1.317 nan 8.310 nan 0.000 0.472 91 A N 0.308 123.165 122.820 0.061 0.000 2.515 91 A HA 1.013 5.343 4.320 0.016 0.000 0.298 91 A C -0.567 177.050 177.584 0.056 0.000 1.059 91 A CA -0.497 51.561 52.037 0.036 0.000 0.698 91 A CB 1.348 20.368 19.000 0.033 0.000 1.289 91 A HN 2.106 nan 8.150 nan 0.000 0.404 92 A N 1.222 124.084 122.820 0.069 0.000 2.606 92 A HA 0.810 5.140 4.320 0.016 0.000 0.293 92 A C -1.474 176.134 177.584 0.039 0.000 1.082 92 A CA -0.369 51.706 52.037 0.062 0.000 0.685 92 A CB 1.126 20.189 19.000 0.104 0.000 1.284 92 A HN 0.816 nan 8.150 nan 0.000 0.408 93 I N 1.331 121.908 120.570 0.011 0.000 2.686 93 I HA 0.600 4.780 4.170 0.016 0.000 0.295 93 I C -0.074 176.043 176.117 0.000 0.000 1.114 93 I CA -0.227 61.074 61.300 0.001 0.000 1.038 93 I CB 2.214 40.199 38.000 -0.026 0.000 1.238 93 I HN 0.917 nan 8.210 nan 0.000 0.420 94 S N 4.410 120.109 115.700 -0.000 0.000 2.569 94 S HA 0.842 5.322 4.470 0.016 0.000 0.280 94 S C -1.143 173.450 174.600 -0.013 0.000 1.111 94 S CA -0.668 57.524 58.200 -0.014 0.000 0.887 94 S CB 2.465 65.651 63.200 -0.024 0.000 1.095 94 S HN 0.240 nan 8.310 nan 0.000 0.476 95 V N 1.476 121.374 119.914 -0.027 0.000 2.447 95 V HA 0.738 4.868 4.120 0.016 0.000 0.292 95 V C 0.160 176.206 176.094 -0.079 0.000 1.021 95 V CA -0.629 61.657 62.300 -0.023 0.000 0.850 95 V CB 1.120 32.941 31.823 -0.005 0.000 1.005 95 V HN 1.234 nan 8.190 nan 0.000 0.426 96 A N 6.721 129.463 122.820 -0.130 0.000 2.309 96 A HA 0.781 5.110 4.320 0.016 0.000 0.290 96 A C -0.310 177.059 177.584 -0.357 0.000 1.206 96 A CA -0.205 51.603 52.037 -0.381 0.000 0.850 96 A CB 0.063 18.664 19.000 -0.666 0.000 1.118 96 A HN 0.789 nan 8.150 nan 0.000 0.523 97 I N 5.209 125.601 120.570 -0.297 0.000 2.359 97 I HA 0.322 4.501 4.170 0.016 0.000 0.294 97 I C -1.984 174.115 176.117 -0.031 0.000 0.987 97 I CA -2.216 59.033 61.300 -0.085 0.000 1.225 97 I CB 2.140 40.115 38.000 -0.042 0.000 1.366 97 I HN 0.497 nan 8.210 nan 0.000 0.466 98 P HA 0.133 nan 4.420 nan 0.000 0.277 98 P C -0.148 177.241 177.300 0.148 0.000 1.240 98 P CA -0.512 62.819 63.100 0.386 0.000 0.798 98 P CB 1.724 33.618 31.700 0.323 0.000 0.979 99 K N 0.913 121.394 120.400 0.135 0.000 2.062 99 K HA -0.084 4.246 4.320 0.016 0.000 0.205 99 K C 0.618 177.224 176.600 0.010 0.000 1.051 99 K CA 0.887 57.208 56.287 0.057 0.000 0.941 99 K CB -0.145 32.391 32.500 0.061 0.000 0.719 99 K HN 0.413 nan 8.250 nan 0.000 0.440 100 D N 1.035 121.419 120.400 -0.026 0.000 2.336 100 D HA 0.014 4.664 4.640 0.016 0.000 0.249 100 D C 0.220 176.461 176.300 -0.099 0.000 1.213 100 D CA 0.031 53.977 54.000 -0.090 0.000 0.870 100 D CB 1.049 41.743 40.800 -0.175 0.000 1.076 100 D HN -0.060 nan 8.370 nan 0.000 0.483 101 K N 1.691 122.053 120.400 -0.065 0.000 2.515 101 K HA -0.068 4.262 4.320 0.016 0.000 0.196 101 K C 1.629 178.183 176.600 -0.076 0.000 1.038 101 K CA 0.346 56.602 56.287 -0.052 0.000 0.967 101 K CB -0.276 32.206 32.500 -0.030 0.000 0.780 101 K HN 0.456 nan 8.250 nan 0.000 0.483 102 S N -0.296 115.335 115.700 -0.115 0.000 2.489 102 S HA 0.055 4.534 4.470 0.016 0.000 0.228 102 S C 1.075 175.567 174.600 -0.181 0.000 0.995 102 S CA -0.129 57.997 58.200 -0.124 0.000 0.934 102 S CB -0.194 62.931 63.200 -0.124 0.000 0.771 102 S HN 0.085 nan 8.310 nan 0.000 0.522 103 L N 1.507 122.564 121.223 -0.277 0.000 2.431 103 L HA 0.496 4.846 4.340 0.016 0.000 0.260 103 L C 0.823 177.589 176.870 -0.174 0.000 1.098 103 L CA -1.323 53.250 54.840 -0.445 0.000 0.800 103 L CB 0.789 42.240 42.059 -1.014 0.000 1.210 103 L HN 0.402 nan 8.230 nan 0.000 0.465 104 C N -1.150 118.123 119.300 -0.045 0.000 2.325 104 C HA 0.849 5.318 4.460 0.016 0.000 0.370 104 C C 0.616 175.819 174.990 0.354 0.000 1.217 104 C CA -0.714 58.403 59.018 0.164 0.000 2.254 104 C CB 0.447 28.308 27.740 0.201 0.000 2.282 104 C HN 0.821 nan 8.230 nan 0.000 0.564 105 G N -0.036 108.937 108.800 0.289 0.000 2.437 105 G HA2 0.562 4.532 3.960 0.016 0.000 0.319 105 G HA3 0.562 4.532 3.960 0.016 0.000 0.319 105 G C -1.369 173.730 174.900 0.331 0.000 1.158 105 G CA -0.511 44.791 45.100 0.337 0.000 0.899 105 G HN 0.963 nan 8.290 nan 0.000 0.502 106 L N 1.348 122.785 121.223 0.356 0.000 2.305 106 L HA 0.614 4.964 4.340 0.016 0.000 0.284 106 L C -0.480 176.460 176.870 0.117 0.000 1.013 106 L CA -0.705 54.284 54.840 0.249 0.000 0.819 106 L CB 1.239 43.507 42.059 0.348 0.000 1.227 106 L HN 0.392 nan 8.230 nan 0.000 0.417 107 I N 5.968 126.587 120.570 0.082 0.000 2.336 107 I HA 0.422 4.601 4.170 0.016 0.000 0.292 107 I C -0.243 175.895 176.117 0.034 0.000 0.991 107 I CA -0.300 61.027 61.300 0.045 0.000 1.227 107 I CB 1.359 39.383 38.000 0.040 0.000 1.366 107 I HN 0.477 nan 8.210 nan 0.000 0.466 108 M N 6.248 125.862 119.600 0.024 0.000 2.535 108 M HA 0.432 4.922 4.480 0.016 0.000 0.314 108 M C -0.601 175.716 176.300 0.029 0.000 1.153 108 M CA -0.619 54.696 55.300 0.025 0.000 0.924 108 M CB 2.310 34.925 32.600 0.024 0.000 1.710 108 M HN 0.539 nan 8.290 nan 0.000 0.451 109 E N 2.226 122.449 120.200 0.038 0.000 2.288 109 E HA 0.585 4.945 4.350 0.016 0.000 0.268 109 E C -2.087 174.581 176.600 0.114 0.000 0.885 109 E CA -0.631 55.797 56.400 0.047 0.000 0.767 109 E CB 3.095 32.797 29.700 0.003 0.000 1.220 109 E HN 0.624 nan 8.360 nan 0.000 0.427 110 Y N 0.814 121.096 120.300 -0.030 0.000 2.544 110 Y HA 0.406 4.966 4.550 0.016 0.000 0.342 110 Y C -1.852 174.033 175.900 -0.026 0.000 1.062 110 Y CA -0.602 57.481 58.100 -0.029 0.000 1.023 110 Y CB 1.956 40.402 38.460 -0.024 0.000 1.308 110 Y HN 0.740 nan 8.280 nan 0.000 0.457 111 E N 2.816 122.490 120.200 -0.876 0.000 2.366 111 E HA 0.868 5.228 4.350 0.016 0.000 0.278 111 E C -0.988 175.132 176.600 -0.801 0.000 0.923 111 E CA -0.679 55.368 56.400 -0.589 0.000 0.761 111 E CB 1.859 31.366 29.700 -0.322 0.000 1.231 111 E HN 0.965 nan 8.360 nan 0.000 0.443 112 G N 0.743 109.312 108.800 -0.385 0.000 2.356 112 G HA2 0.381 4.350 3.960 0.016 0.000 0.294 112 G HA3 0.381 4.350 3.960 0.016 0.000 0.294 112 G C -1.407 173.460 174.900 -0.055 0.000 1.423 112 G CA -1.207 43.758 45.100 -0.225 0.000 0.806 112 G HN 0.377 nan 8.290 nan 0.000 0.527 113 K N 0.574 120.964 120.400 -0.017 0.000 2.187 113 K HA 0.474 4.804 4.320 0.016 0.000 0.242 113 K C -0.016 176.608 176.600 0.040 0.000 1.179 113 K CA -0.189 56.105 56.287 0.013 0.000 1.097 113 K CB -0.355 32.149 32.500 0.007 0.000 1.634 113 K HN 0.750 nan 8.250 nan 0.000 0.335 114 C N -1.850 117.485 119.300 0.057 0.000 3.293 114 C HA 0.596 5.066 4.460 0.016 0.000 0.362 114 C C 0.235 175.265 174.990 0.066 0.000 1.539 114 C CA -1.220 57.840 59.018 0.070 0.000 1.201 114 C CB 0.967 28.775 27.740 0.113 0.000 1.770 114 C HN 0.578 nan 8.230 nan 0.000 0.440 115 S N 0.364 116.099 115.700 0.058 0.000 2.645 115 S HA 0.303 4.783 4.470 0.016 0.000 0.266 115 S C 0.834 175.469 174.600 0.059 0.000 1.258 115 S CA 0.117 58.346 58.200 0.048 0.000 0.990 115 S CB 0.937 64.156 63.200 0.031 0.000 0.967 115 S HN 1.126 nan 8.310 nan 0.000 0.556 116 K N 0.998 121.428 120.400 0.050 0.000 2.057 116 K HA -0.118 4.211 4.320 0.016 0.000 0.207 116 K C 1.870 178.494 176.600 0.039 0.000 1.049 116 K CA 1.324 57.642 56.287 0.051 0.000 0.931 116 K CB -0.264 32.261 32.500 0.042 0.000 0.714 116 K HN 0.645 nan 8.250 nan 0.000 0.440 117 K N 0.533 120.947 120.400 0.025 0.000 2.057 117 K HA -0.190 4.140 4.320 0.016 0.000 0.207 117 K C 2.175 178.775 176.600 0.000 0.000 1.049 117 K CA 1.674 57.967 56.287 0.010 0.000 0.931 117 K CB -0.066 32.437 32.500 0.005 0.000 0.714 117 K HN 0.324 nan 8.250 nan 0.000 0.440 118 E N 0.706 120.912 120.200 0.010 0.000 2.072 118 E HA -0.165 4.195 4.350 0.016 0.000 0.191 118 E C 1.941 178.522 176.600 -0.032 0.000 0.985 118 E CA 0.908 57.302 56.400 -0.009 0.000 0.801 118 E CB 0.003 29.714 29.700 0.018 0.000 0.750 118 E HN 0.294 nan 8.360 nan 0.000 0.452 119 A N 1.186 124.039 122.820 0.055 0.000 1.877 119 A HA -0.242 4.087 4.320 0.016 0.000 0.216 119 A C 2.063 179.652 177.584 0.008 0.000 1.186 119 A CA 1.744 53.858 52.037 0.129 0.000 0.620 119 A CB -0.598 18.553 19.000 0.252 0.000 0.822 119 A HN 0.424 nan 8.150 nan 0.000 0.443 120 E N -0.274 119.931 120.200 0.009 0.000 2.106 120 E HA -0.215 4.144 4.350 0.016 0.000 0.192 120 E C 2.078 178.644 176.600 -0.057 0.000 0.984 120 E CA 1.386 57.778 56.400 -0.013 0.000 0.806 120 E CB -0.108 29.590 29.700 -0.002 0.000 0.750 120 E HN 0.629 nan 8.360 nan 0.000 0.458 121 K N -0.243 120.113 120.400 -0.073 0.000 2.057 121 K HA -0.122 4.208 4.320 0.016 0.000 0.207 121 K C 1.959 178.476 176.600 -0.139 0.000 1.049 121 K CA 1.795 58.030 56.287 -0.088 0.000 0.931 121 K CB -0.060 32.395 32.500 -0.075 0.000 0.714 121 K HN 0.066 nan 8.250 nan 0.000 0.440 122 T N 0.675 115.087 114.554 -0.237 0.000 2.737 122 T HA -0.120 4.240 4.350 0.016 0.000 0.265 122 T C 1.772 176.294 174.700 -0.296 0.000 1.038 122 T CA 1.261 63.139 62.100 -0.370 0.000 1.144 122 T CB -0.197 68.192 68.868 -0.799 0.000 0.866 122 T HN 0.079 nan 8.240 nan 0.000 0.434 123 V N 1.418 121.192 119.914 -0.233 0.000 2.515 123 V HA -0.132 3.998 4.120 0.016 0.000 0.250 123 V C 2.515 178.571 176.094 -0.063 0.000 1.058 123 V CA 1.613 63.861 62.300 -0.086 0.000 1.064 123 V CB -0.413 31.420 31.823 0.016 0.000 0.675 123 V HN 0.374 nan 8.190 nan 0.000 0.461 124 R N -0.342 120.115 120.500 -0.072 0.000 2.075 124 R HA -0.160 4.190 4.340 0.016 0.000 0.232 124 R C 2.271 178.533 176.300 -0.064 0.000 1.126 124 R CA 1.588 57.651 56.100 -0.062 0.000 0.963 124 R CB -0.289 29.977 30.300 -0.058 0.000 0.858 124 R HN 0.495 nan 8.270 nan 0.000 0.435 125 E N 1.035 121.190 120.200 -0.075 0.000 2.110 125 E HA -0.141 4.219 4.350 0.016 0.000 0.193 125 E C 1.824 178.395 176.600 -0.049 0.000 0.988 125 E CA 1.437 57.798 56.400 -0.063 0.000 0.804 125 E CB -0.039 29.614 29.700 -0.077 0.000 0.745 125 E HN 0.208 nan 8.360 nan 0.000 0.458 126 M N -0.396 119.170 119.600 -0.056 0.000 2.159 126 M HA -0.118 4.372 4.480 0.016 0.000 0.263 126 M C 2.259 178.555 176.300 -0.006 0.000 1.063 126 M CA 1.626 56.909 55.300 -0.028 0.000 1.110 126 M CB -0.219 32.369 32.600 -0.020 0.000 1.374 126 M HN 0.234 nan 8.290 nan 0.000 0.411 127 A N 0.425 123.237 122.820 -0.014 0.000 1.898 127 A HA -0.189 4.141 4.320 0.016 0.000 0.216 127 A C 2.133 179.723 177.584 0.009 0.000 1.181 127 A CA 1.880 53.915 52.037 -0.003 0.000 0.620 127 A CB -0.630 18.341 19.000 -0.049 0.000 0.819 127 A HN 0.464 nan 8.150 nan 0.000 0.442 128 K N -0.107 120.280 120.400 -0.020 0.000 2.032 128 K HA -0.133 4.197 4.320 0.016 0.000 0.209 128 K C 1.807 178.442 176.600 0.059 0.000 1.048 128 K CA 1.813 58.102 56.287 0.003 0.000 0.927 128 K CB -0.364 32.126 32.500 -0.018 0.000 0.712 128 K HN 0.474 nan 8.250 nan 0.000 0.441 129 I N 0.855 121.442 120.570 0.028 0.000 2.208 129 I HA -0.205 3.975 4.170 0.016 0.000 0.245 129 I C 2.475 178.609 176.117 0.027 0.000 1.097 129 I CA 1.406 62.718 61.300 0.020 0.000 1.363 129 I CB -0.616 37.382 38.000 -0.003 0.000 1.051 129 I HN 0.446 nan 8.210 nan 0.000 0.413 130 G N 0.403 109.233 108.800 0.049 0.000 2.440 130 G HA2 -0.261 3.709 3.960 0.016 0.000 0.218 130 G HA3 -0.261 3.709 3.960 0.016 0.000 0.218 130 G C 1.509 176.422 174.900 0.021 0.000 1.154 130 G CA 0.514 45.632 45.100 0.030 0.000 0.767 130 G HN 0.209 nan 8.290 nan 0.000 0.552 131 F N 1.184 121.074 119.950 -0.100 0.000 2.259 131 F HA 0.113 4.649 4.527 0.015 0.000 0.298 131 F C 2.720 178.467 175.800 -0.089 0.000 1.088 131 F CA 1.077 59.026 58.000 -0.085 0.000 1.358 131 F CB -0.136 38.886 39.000 0.037 0.000 1.040 131 F HN 0.243 nan 8.300 nan 0.000 0.505 132 E N -0.523 119.731 120.200 0.090 0.000 2.106 132 E HA -0.223 4.136 4.350 0.016 0.000 0.192 132 E C 2.211 178.777 176.600 -0.056 0.000 0.984 132 E CA 1.305 57.721 56.400 0.027 0.000 0.806 132 E CB -0.237 29.481 29.700 0.029 0.000 0.750 132 E HN 0.399 nan 8.360 nan 0.000 0.458 133 M N 0.052 119.595 119.600 -0.096 0.000 2.229 133 M HA -0.118 4.371 4.480 0.016 0.000 0.264 133 M C 2.032 178.193 176.300 -0.232 0.000 1.063 133 M CA 1.365 56.584 55.300 -0.136 0.000 1.114 133 M CB -0.042 32.482 32.600 -0.126 0.000 1.387 133 M HN -0.050 nan 8.290 nan 0.000 0.420 134 R N -0.177 120.077 120.500 -0.410 0.000 2.246 134 R HA 0.106 4.456 4.340 0.016 0.000 0.199 134 R C 1.095 177.124 176.300 -0.451 0.000 0.984 134 R CA 0.592 56.272 56.100 -0.700 0.000 1.015 134 R CB 0.039 29.366 30.300 -1.621 0.000 0.930 134 R HN 0.545 nan 8.270 nan 0.000 0.475 135 G N 0.657 109.332 108.800 -0.208 0.000 2.198 135 G HA2 -0.203 3.767 3.960 0.016 0.000 0.257 135 G HA3 -0.203 3.767 3.960 0.016 0.000 0.257 135 G C -0.665 174.349 174.900 0.190 0.000 1.042 135 G CA -0.093 45.010 45.100 0.005 0.000 0.791 135 G HN 0.145 nan 8.290 nan 0.000 0.502 136 W N 0.537 121.760 121.300 -0.127 0.000 2.496 136 W HA 0.586 5.255 4.660 0.015 0.000 0.327 136 W C 0.585 177.149 176.519 0.076 0.000 1.086 136 W CA -1.907 55.355 57.345 -0.139 0.000 1.222 136 W CB 0.601 29.761 29.460 -0.501 0.000 1.304 136 W HN 0.207 nan 8.180 nan 0.000 0.547 137 E N 2.217 122.603 120.200 0.309 0.000 2.299 137 E HA 0.122 4.481 4.350 0.016 0.000 0.272 137 E C -0.494 176.339 176.600 0.388 0.000 1.043 137 E CA -0.535 56.023 56.400 0.264 0.000 0.895 137 E CB 0.803 30.587 29.700 0.139 0.000 1.011 137 E HN 0.137 nan 8.360 nan 0.000 0.432 138 L N 3.878 125.300 121.223 0.333 0.000 2.305 138 L HA 0.064 4.414 4.340 0.016 0.000 0.281 138 L C 0.791 177.690 176.870 0.049 0.000 1.085 138 L CA 0.498 55.435 54.840 0.163 0.000 0.813 138 L CB 0.948 43.017 42.059 0.016 0.000 1.157 138 L HN 0.578 nan 8.230 nan 0.000 0.436 139 D N 4.393 124.793 120.400 0.000 0.000 2.202 139 D HA 0.006 4.655 4.640 0.016 0.000 0.214 139 D C 0.255 176.529 176.300 -0.042 0.000 0.967 139 D CA 0.684 54.681 54.000 -0.006 0.000 0.871 139 D CB 0.583 41.385 40.800 0.003 0.000 1.020 139 D HN 0.715 nan 8.370 nan 0.000 0.474 140 R N -1.136 119.311 120.500 -0.089 0.000 2.752 140 R HA 0.508 4.858 4.340 0.016 0.000 0.277 140 R C -1.604 174.617 176.300 -0.131 0.000 1.024 140 R CA -0.765 55.283 56.100 -0.087 0.000 0.866 140 R CB 0.453 30.721 30.300 -0.053 0.000 1.278 140 R HN -0.066 nan 8.270 nan 0.000 0.473 141 I N 0.824 121.332 120.570 -0.103 0.000 2.499 141 I HA 0.351 4.531 4.170 0.016 0.000 0.288 141 I C -0.708 175.369 176.117 -0.065 0.000 1.048 141 I CA -0.739 60.497 61.300 -0.106 0.000 1.062 141 I CB 2.344 40.279 38.000 -0.107 0.000 1.238 141 I HN 0.530 nan 8.210 nan 0.000 0.426 142 E N 4.799 124.967 120.200 -0.054 0.000 2.183 142 E HA 0.626 4.986 4.350 0.016 0.000 0.271 142 E C -0.995 175.590 176.600 -0.026 0.000 0.919 142 E CA -0.564 55.816 56.400 -0.032 0.000 0.781 142 E CB 2.344 32.030 29.700 -0.023 0.000 1.140 142 E HN 0.677 nan 8.360 nan 0.000 0.402 143 S N 2.511 118.199 115.700 -0.019 0.000 2.651 143 S HA 0.762 5.241 4.470 0.016 0.000 0.279 143 S C -0.760 173.836 174.600 -0.006 0.000 1.148 143 S CA -0.868 57.324 58.200 -0.014 0.000 0.837 143 S CB 1.595 64.785 63.200 -0.017 0.000 1.138 143 S HN 0.531 nan 8.310 nan 0.000 0.478 144 I N -0.172 120.396 120.570 -0.003 0.000 2.827 144 I HA 0.784 4.964 4.170 0.016 0.000 0.298 144 I C -1.501 174.621 176.117 0.008 0.000 1.235 144 I CA -0.737 60.565 61.300 0.003 0.000 1.021 144 I CB 1.952 39.952 38.000 0.001 0.000 1.259 144 I HN 1.218 nan 8.210 nan 0.000 0.427 145 A N 5.250 128.081 122.820 0.018 0.000 2.587 145 A HA 0.853 5.183 4.320 0.016 0.000 0.293 145 A C -2.038 175.569 177.584 0.040 0.000 1.087 145 A CA -0.543 51.513 52.037 0.031 0.000 0.692 145 A CB 2.055 21.077 19.000 0.038 0.000 1.291 145 A HN 0.724 nan 8.150 nan 0.000 0.407 146 V N 0.603 120.550 119.914 0.054 0.000 3.012 146 V HA 0.747 4.877 4.120 0.016 0.000 0.307 146 V C -1.344 174.801 176.094 0.084 0.000 1.166 146 V CA -0.182 62.159 62.300 0.069 0.000 0.974 146 V CB 2.072 33.943 31.823 0.080 0.000 1.040 146 V HN 1.276 nan 8.190 nan 0.000 0.428 147 E N 3.947 124.201 120.200 0.091 0.000 2.312 147 E HA 0.703 5.062 4.350 0.016 0.000 0.267 147 E C -1.622 175.066 176.600 0.146 0.000 0.894 147 E CA -0.854 55.607 56.400 0.102 0.000 0.773 147 E CB 2.446 32.186 29.700 0.067 0.000 1.241 147 E HN 0.838 nan 8.360 nan 0.000 0.432 148 H N 0.249 119.340 119.070 0.036 0.000 2.759 148 H HA 0.366 4.933 4.556 0.017 0.000 0.354 148 H C -1.497 173.846 175.328 0.025 0.000 1.074 148 H CA -0.477 55.590 56.048 0.032 0.000 1.226 148 H CB 2.334 32.120 29.762 0.039 0.000 1.648 148 H HN 0.509 nan 8.280 nan 0.000 0.529 149 T N 5.268 119.546 114.554 -0.459 0.000 2.753 149 T HA 0.231 4.591 4.350 0.016 0.000 0.297 149 T C -0.243 174.233 174.700 -0.373 0.000 0.981 149 T CA -0.622 61.313 62.100 -0.274 0.000 0.956 149 T CB 0.389 69.148 68.868 -0.182 0.000 0.936 149 T HN 0.366 nan 8.240 nan 0.000 0.463 150 V N 4.673 124.535 119.914 -0.086 0.000 2.599 150 V HA 0.018 4.148 4.120 0.016 0.000 0.300 150 V C 1.320 177.416 176.094 0.004 0.000 1.034 150 V CA 0.553 62.882 62.300 0.048 0.000 1.115 150 V CB 0.442 32.326 31.823 0.102 0.000 0.934 150 V HN 0.915 nan 8.190 nan 0.000 0.485 151 E N 3.262 123.487 120.200 0.041 0.000 2.110 151 E HA 0.019 4.379 4.350 0.016 0.000 0.193 151 E C 1.669 178.289 176.600 0.033 0.000 0.950 151 E CA 0.496 56.909 56.400 0.021 0.000 0.840 151 E CB 0.419 30.135 29.700 0.028 0.000 0.809 151 E HN 0.676 nan 8.360 nan 0.000 0.465 152 K N -0.584 119.847 120.400 0.052 0.000 2.585 152 K HA 0.281 4.611 4.320 0.016 0.000 0.198 152 K C -0.474 176.153 176.600 0.046 0.000 1.403 152 K CA 0.025 56.336 56.287 0.039 0.000 1.021 152 K CB 1.235 33.753 32.500 0.030 0.000 1.558 152 K HN -0.012 nan 8.250 nan 0.000 0.524 153 L N 1.208 122.467 121.223 0.061 0.000 2.639 153 L HA 0.540 4.889 4.340 0.016 0.000 0.264 153 L C -1.439 175.466 176.870 0.059 0.000 0.948 153 L CA -0.646 54.226 54.840 0.052 0.000 0.912 153 L CB 1.894 43.969 42.059 0.028 0.000 1.294 153 L HN 0.290 nan 8.230 nan 0.000 0.412 154 G N 2.039 110.880 108.800 0.069 0.000 2.658 154 G HA2 0.653 4.623 3.960 0.016 0.000 0.292 154 G HA3 0.653 4.623 3.960 0.016 0.000 0.292 154 G C -1.972 172.873 174.900 -0.092 0.000 1.320 154 G CA -0.601 44.473 45.100 -0.042 0.000 0.933 154 G HN 0.660 nan 8.290 nan 0.000 0.476 155 C N 0.290 119.437 119.300 -0.255 0.000 2.609 155 C HA 0.872 5.342 4.460 0.016 0.000 0.313 155 C C 0.117 175.051 174.990 -0.093 0.000 1.175 155 C CA -0.028 58.940 59.018 -0.084 0.000 1.434 155 C CB 0.316 28.035 27.740 -0.036 0.000 2.005 155 C HN 1.224 nan 8.230 nan 0.000 0.471 156 A N 4.687 127.546 122.820 0.066 0.000 2.318 156 A HA 0.877 5.207 4.320 0.016 0.000 0.324 156 A C -1.188 176.541 177.584 0.241 0.000 1.170 156 A CA -0.358 51.752 52.037 0.121 0.000 0.810 156 A CB 0.767 19.839 19.000 0.120 0.000 1.198 156 A HN 1.314 nan 8.150 nan 0.000 0.484 157 F N 1.957 121.933 119.950 0.044 0.000 2.581 157 F HA 0.709 5.244 4.527 0.012 0.000 0.311 157 F C -0.367 175.466 175.800 0.055 0.000 1.113 157 F CA -0.244 57.794 58.000 0.064 0.000 0.935 157 F CB 1.806 40.796 39.000 -0.018 0.000 1.232 157 F HN 0.858 nan 8.300 nan 0.000 0.445 158 A N 4.068 126.507 122.820 -0.635 0.000 2.422 158 A HA 0.995 5.324 4.320 0.016 0.000 0.302 158 A C -1.683 175.496 177.584 -0.675 0.000 1.041 158 A CA -0.071 51.677 52.037 -0.481 0.000 0.708 158 A CB 1.355 20.256 19.000 -0.164 0.000 1.257 158 A HN 1.713 nan 8.150 nan 0.000 0.414 159 A N 0.429 122.989 122.820 -0.434 0.000 2.594 159 A HA 0.931 5.260 4.320 0.016 0.000 0.291 159 A C -0.585 176.970 177.584 -0.050 0.000 1.105 159 A CA -0.026 51.876 52.037 -0.226 0.000 0.694 159 A CB 1.337 20.215 19.000 -0.202 0.000 1.291 159 A HN 2.472 nan 8.150 nan 0.000 0.410 160 A N 0.517 123.347 122.820 0.017 0.000 2.360 160 A HA 0.726 5.055 4.320 0.016 0.000 0.309 160 A C 0.035 177.661 177.584 0.069 0.000 1.311 160 A CA 0.225 52.283 52.037 0.035 0.000 0.805 160 A CB 0.225 19.244 19.000 0.031 0.000 1.144 160 A HN 2.252 nan 8.150 nan 0.000 0.486 161 A N 2.747 125.609 122.820 0.070 0.000 2.276 161 A HA 0.638 4.968 4.320 0.016 0.000 0.300 161 A C -0.533 177.110 177.584 0.097 0.000 1.235 161 A CA -0.263 51.825 52.037 0.086 0.000 0.867 161 A CB -0.031 19.002 19.000 0.054 0.000 1.137 161 A HN 0.712 nan 8.150 nan 0.000 0.527 162 L N 3.151 124.446 121.223 0.121 0.000 2.289 162 L HA 0.519 4.868 4.340 0.016 0.000 0.285 162 L C 0.153 177.152 176.870 0.216 0.000 1.049 162 L CA 0.269 55.166 54.840 0.096 0.000 0.804 162 L CB 0.582 42.664 42.059 0.039 0.000 1.195 162 L HN 0.890 nan 8.230 nan 0.000 0.428 163 W N 2.824 123.988 121.300 -0.226 0.000 3.305 163 W HA 0.425 5.091 4.660 0.011 0.000 0.398 163 W C -1.594 174.618 176.519 -0.511 0.000 1.077 163 W CA -0.708 56.486 57.345 -0.252 0.000 1.137 163 W CB 1.585 31.047 29.460 0.003 0.000 1.501 163 W HN 0.196 nan 8.180 nan 0.000 0.612 164 Y N 2.355 122.356 120.300 -0.498 0.000 2.406 164 Y HA 0.346 4.903 4.550 0.013 0.000 0.340 164 Y C 0.264 176.060 175.900 -0.173 0.000 0.975 164 Y CA -0.904 56.962 58.100 -0.390 0.000 1.056 164 Y CB 2.109 40.203 38.460 -0.610 0.000 1.210 164 Y HN -0.005 nan 8.280 nan 0.000 0.448 165 K N 0.000 120.436 120.400 0.060 0.000 2.780 165 K HA 0.000 4.330 4.320 0.016 0.000 0.191 165 K CA 0.000 56.332 56.287 0.075 0.000 0.838 165 K CB 0.000 32.534 32.500 0.057 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543