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 3i8h_1_T DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 0.882 121.272 120.400 -0.017 0.000 2.339 3 K HA 0.245 4.565 4.320 0.000 0.000 0.286 3 K C 0.254 176.849 176.600 -0.008 0.000 1.050 3 K CA -0.497 55.772 56.287 -0.030 0.000 0.956 3 K CB 0.827 33.300 32.500 -0.044 0.000 0.990 3 K HN 0.259 nan 8.250 nan 0.000 0.475 4 K N 2.649 123.052 120.400 0.005 0.000 2.453 4 K HA 0.014 4.334 4.320 0.000 0.000 0.280 4 K C -0.922 175.735 176.600 0.095 0.000 1.045 4 K CA 0.169 56.493 56.287 0.061 0.000 1.059 4 K CB 0.379 32.953 32.500 0.122 0.000 0.901 4 K HN 0.256 nan 8.250 nan 0.000 0.475 5 V N 6.870 126.818 119.914 0.056 0.000 2.495 5 V HA 0.511 4.631 4.120 0.000 0.000 0.298 5 V C -0.257 175.829 176.094 -0.014 0.000 1.031 5 V CA -0.809 61.512 62.300 0.034 0.000 0.871 5 V CB 1.247 33.076 31.823 0.011 0.000 0.988 5 V HN 0.681 nan 8.190 nan 0.000 0.432 6 L N 2.935 124.114 121.223 -0.074 0.000 2.327 6 L HA 0.708 5.048 4.340 0.000 0.000 0.258 6 L C -0.354 176.427 176.870 -0.149 0.000 1.024 6 L CA -0.589 54.164 54.840 -0.144 0.000 0.825 6 L CB 2.887 44.766 42.059 -0.300 0.000 1.386 6 L HN 0.489 nan 8.230 nan 0.000 0.417 7 T N 0.441 114.916 114.554 -0.131 0.000 2.786 7 T HA 0.727 5.077 4.350 0.000 0.000 0.283 7 T C -0.170 174.458 174.700 -0.119 0.000 0.992 7 T CA -0.606 61.428 62.100 -0.111 0.000 0.954 7 T CB 1.634 70.460 68.868 -0.071 0.000 0.934 7 T HN 0.820 nan 8.240 nan 0.000 0.440 8 G N 1.302 110.025 108.800 -0.129 0.000 2.677 8 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 8 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 8 G C -1.161 173.672 174.900 -0.111 0.000 1.435 8 G CA -0.626 44.404 45.100 -0.116 0.000 0.826 8 G HN 0.668 nan 8.290 nan 0.000 0.491 9 V N -0.181 119.673 119.914 -0.099 0.000 2.904 9 V HA 0.498 4.618 4.120 0.000 0.000 0.305 9 V C 0.382 176.411 176.094 -0.109 0.000 1.067 9 V CA -0.679 61.566 62.300 -0.091 0.000 1.044 9 V CB 1.624 33.402 31.823 -0.073 0.000 1.050 9 V HN 0.530 nan 8.190 nan 0.000 0.475 10 V N 3.300 123.162 119.914 -0.086 0.000 2.407 10 V HA 0.231 4.351 4.120 0.000 0.000 0.278 10 V C 0.751 176.804 176.094 -0.068 0.000 1.037 10 V CA 0.134 62.388 62.300 -0.075 0.000 0.900 10 V CB 1.337 33.136 31.823 -0.039 0.000 0.983 10 V HN 0.805 nan 8.190 nan 0.000 0.459 11 V N 1.238 121.093 119.914 -0.098 0.000 3.455 11 V HA 0.379 4.499 4.120 0.000 0.000 0.250 11 V C 0.693 176.788 176.094 0.002 0.000 1.230 11 V CA 0.316 62.567 62.300 -0.081 0.000 1.105 11 V CB 0.619 32.266 31.823 -0.294 0.000 0.850 11 V HN 0.618 nan 8.190 nan 0.000 0.461 12 S N 1.237 116.934 115.700 -0.004 0.000 2.548 12 S HA 0.583 5.053 4.470 0.000 0.000 0.286 12 S C -0.232 174.385 174.600 0.029 0.000 1.098 12 S CA 0.147 58.363 58.200 0.028 0.000 0.930 12 S CB 1.983 65.206 63.200 0.038 0.000 1.070 12 S HN 0.750 nan 8.310 nan 0.000 0.480 13 D N 0.786 121.208 120.400 0.036 0.000 2.460 13 D HA 0.066 4.706 4.640 0.000 0.000 0.263 13 D C 0.513 176.834 176.300 0.035 0.000 1.209 13 D CA -0.133 53.891 54.000 0.039 0.000 0.818 13 D CB -0.174 40.650 40.800 0.040 0.000 1.239 13 D HN 0.317 nan 8.370 nan 0.000 0.530 14 K N 0.184 120.604 120.400 0.033 0.000 2.589 14 K HA 0.027 4.347 4.320 0.000 0.000 0.195 14 K C 0.791 177.409 176.600 0.031 0.000 1.042 14 K CA 0.701 57.006 56.287 0.030 0.000 0.940 14 K CB -0.093 32.425 32.500 0.030 0.000 0.776 14 K HN 0.287 nan 8.250 nan 0.000 0.487 15 M N 0.564 120.185 119.600 0.036 0.000 2.528 15 M HA 0.152 4.632 4.480 0.000 0.000 0.318 15 M C -0.310 176.013 176.300 0.038 0.000 1.195 15 M CA -0.586 54.737 55.300 0.039 0.000 1.000 15 M CB 1.851 34.480 32.600 0.048 0.000 1.615 15 M HN -0.054 nan 8.290 nan 0.000 0.469 16 Q N 1.755 121.579 119.800 0.040 0.000 2.288 16 Q HA 0.192 4.532 4.340 0.000 0.000 0.258 16 Q C -0.626 175.403 176.000 0.049 0.000 0.957 16 Q CA -0.187 55.638 55.803 0.037 0.000 0.919 16 Q CB 0.432 29.191 28.738 0.036 0.000 1.185 16 Q HN 0.533 nan 8.270 nan 0.000 0.408 17 K N 0.577 120.995 120.400 0.030 0.000 3.077 17 K HA -0.165 4.155 4.320 0.000 0.000 0.264 17 K C -0.904 175.721 176.600 0.042 0.000 1.008 17 K CA 0.783 57.077 56.287 0.011 0.000 0.740 17 K CB -1.486 31.036 32.500 0.037 0.000 1.273 17 K HN 0.673 nan 8.250 nan 0.000 0.477 18 T N -0.819 113.768 114.554 0.055 0.000 2.942 18 T HA 0.538 4.888 4.350 0.000 0.000 0.327 18 T C -1.084 173.656 174.700 0.067 0.000 1.360 18 T CA -0.545 61.603 62.100 0.080 0.000 1.055 18 T CB 2.250 71.176 68.868 0.096 0.000 1.261 18 T HN 0.294 nan 8.240 nan 0.000 0.485 19 V N -0.498 119.456 119.914 0.066 0.000 2.612 19 V HA 0.673 4.793 4.120 0.000 0.000 0.301 19 V C -0.097 176.009 176.094 0.021 0.000 1.059 19 V CA -0.938 61.388 62.300 0.043 0.000 0.886 19 V CB 1.292 33.144 31.823 0.049 0.000 1.007 19 V HN 0.881 nan 8.190 nan 0.000 0.426 20 T N 4.195 118.753 114.554 0.005 0.000 2.888 20 T HA 0.498 4.848 4.350 0.000 0.000 0.301 20 T C 0.070 174.734 174.700 -0.060 0.000 1.001 20 T CA -0.039 62.049 62.100 -0.019 0.000 1.147 20 T CB 1.108 69.953 68.868 -0.038 0.000 0.931 20 T HN 0.838 nan 8.240 nan 0.000 0.541 21 V N 4.548 124.432 119.914 -0.050 0.000 2.407 21 V HA 0.337 4.457 4.120 0.000 0.000 0.291 21 V C -0.315 175.738 176.094 -0.068 0.000 1.018 21 V CA -1.014 61.237 62.300 -0.081 0.000 0.842 21 V CB 1.464 33.229 31.823 -0.097 0.000 0.996 21 V HN 0.668 nan 8.190 nan 0.000 0.426 22 L N 7.223 128.364 121.223 -0.137 0.000 2.312 22 L HA 0.482 4.822 4.340 0.000 0.000 0.287 22 L C -0.104 176.725 176.870 -0.068 0.000 1.091 22 L CA 0.362 55.122 54.840 -0.133 0.000 0.846 22 L CB 0.887 42.791 42.059 -0.259 0.000 1.219 22 L HN 0.487 nan 8.230 nan 0.000 0.439 23 V N 5.002 124.919 119.914 0.005 0.000 2.546 23 V HA 0.399 4.519 4.120 0.000 0.000 0.284 23 V C 0.333 176.435 176.094 0.014 0.000 1.050 23 V CA -0.655 61.638 62.300 -0.012 0.000 0.981 23 V CB 1.271 33.086 31.823 -0.015 0.000 0.990 23 V HN 0.695 nan 8.190 nan 0.000 0.474 24 E N 3.988 124.183 120.200 -0.008 0.000 2.244 24 E HA 0.752 5.102 4.350 0.000 0.000 0.266 24 E C -0.739 175.867 176.600 0.010 0.000 0.914 24 E CA -0.956 55.444 56.400 0.001 0.000 0.794 24 E CB 2.474 32.166 29.700 -0.015 0.000 1.210 24 E HN 0.738 nan 8.360 nan 0.000 0.414 25 R N 1.124 121.632 120.500 0.013 0.000 2.542 25 R HA 0.200 4.540 4.340 0.000 0.000 0.284 25 R C -1.265 175.021 176.300 -0.025 0.000 1.167 25 R CA -0.838 55.287 56.100 0.042 0.000 1.000 25 R CB 0.940 31.312 30.300 0.121 0.000 1.229 25 R HN 0.486 nan 8.270 nan 0.000 0.416 26 Q N 3.268 123.040 119.800 -0.046 0.000 2.266 26 Q HA 0.697 5.037 4.340 0.000 0.000 0.261 26 Q C -0.930 175.038 176.000 -0.053 0.000 0.985 26 Q CA -0.832 54.861 55.803 -0.183 0.000 0.873 26 Q CB 1.782 30.450 28.738 -0.117 0.000 1.306 26 Q HN 0.599 nan 8.270 nan 0.000 0.447 27 F N -2.632 117.329 119.950 0.019 0.000 2.741 27 F HA 0.697 5.224 4.527 0.000 0.000 0.313 27 F C -3.188 172.633 175.800 0.036 0.000 1.153 27 F CA -3.250 54.762 58.000 0.021 0.000 0.931 27 F CB 0.016 39.022 39.000 0.011 0.000 1.335 27 F HN 0.300 nan 8.300 nan 0.000 0.460 28 P HA 0.088 nan 4.420 nan 0.000 0.269 28 P C -0.906 176.651 177.300 0.429 0.000 1.209 28 P CA 0.234 63.516 63.100 0.304 0.000 0.776 28 P CB 0.240 32.061 31.700 0.201 0.000 0.876 29 H N 5.668 124.882 119.070 0.241 0.000 2.690 29 H HA 0.098 4.654 4.556 0.000 0.000 0.314 29 H C -1.339 174.095 175.328 0.177 0.000 1.069 29 H CA -2.095 54.111 56.048 0.263 0.000 1.436 29 H CB 0.676 30.587 29.762 0.249 0.000 1.462 29 H HN 0.292 nan 8.280 nan 0.000 0.511 30 P HA -0.164 nan 4.420 nan 0.000 0.229 30 P C 0.727 178.129 177.300 0.170 0.000 1.147 30 P CA 0.795 64.004 63.100 0.181 0.000 0.766 30 P CB 0.387 32.116 31.700 0.048 0.000 0.775 31 L N -4.578 116.781 121.223 0.226 0.000 4.117 31 L HA 0.247 4.587 4.340 0.000 0.000 0.403 31 L C 0.858 177.354 176.870 -0.623 0.000 1.051 31 L CA 0.525 55.211 54.840 -0.256 0.000 1.521 31 L CB -0.035 41.778 42.059 -0.410 0.000 1.894 31 L HN -0.314 nan 8.230 nan 0.000 0.632 32 Y N -0.886 119.347 120.300 -0.112 0.000 2.500 32 Y HA 0.570 5.120 4.550 0.000 0.000 0.246 32 Y C 1.912 177.791 175.900 -0.034 0.000 1.146 32 Y CA 0.194 58.187 58.100 -0.179 0.000 1.230 32 Y CB 0.708 38.909 38.460 -0.432 0.000 1.214 32 Y HN 0.091 nan 8.280 nan 0.000 0.526 33 G N 1.090 109.985 108.800 0.157 0.000 2.693 33 G HA2 -0.466 3.494 3.960 0.000 0.000 0.240 33 G HA3 -0.466 3.494 3.960 0.000 0.000 0.240 33 G C 0.753 175.761 174.900 0.180 0.000 1.102 33 G CA 0.822 46.017 45.100 0.158 0.000 0.694 33 G HN 0.379 nan 8.290 nan 0.000 0.531 34 K N 0.930 121.430 120.400 0.168 0.000 2.604 34 K HA 0.155 4.475 4.320 0.000 0.000 0.278 34 K C 0.749 177.429 176.600 0.132 0.000 0.975 34 K CA 0.543 56.906 56.287 0.127 0.000 1.066 34 K CB 0.196 32.758 32.500 0.103 0.000 0.840 34 K HN 0.552 nan 8.250 nan 0.000 0.491 35 V N 5.809 125.762 119.914 0.066 0.000 2.455 35 V HA 0.274 4.394 4.120 0.000 0.000 0.273 35 V C 0.404 176.471 176.094 -0.045 0.000 1.045 35 V CA -0.543 61.768 62.300 0.019 0.000 0.976 35 V CB -0.203 31.624 31.823 0.008 0.000 0.993 35 V HN 0.620 nan 8.190 nan 0.000 0.475 36 I N 1.274 121.748 120.570 -0.160 0.000 2.474 36 I HA 0.667 4.837 4.170 0.000 0.000 0.294 36 I C -0.258 175.632 176.117 -0.379 0.000 1.005 36 I CA -0.953 60.212 61.300 -0.225 0.000 1.113 36 I CB 1.815 39.696 38.000 -0.199 0.000 1.289 36 I HN 0.449 nan 8.210 nan 0.000 0.436 37 K N 5.329 125.592 120.400 -0.227 0.000 2.172 37 K HA 0.620 4.940 4.320 0.000 0.000 0.276 37 K C -0.667 175.822 176.600 -0.184 0.000 1.013 37 K CA -0.689 55.478 56.287 -0.200 0.000 0.913 37 K CB 1.843 34.283 32.500 -0.099 0.000 1.055 37 K HN 0.581 nan 8.250 nan 0.000 0.461 38 R N 0.745 121.143 120.500 -0.170 0.000 2.698 38 R HA 0.313 4.653 4.340 0.000 0.000 0.275 38 R C -1.411 174.885 176.300 -0.007 0.000 1.001 38 R CA -0.311 55.746 56.100 -0.072 0.000 0.896 38 R CB 1.812 32.080 30.300 -0.053 0.000 1.218 38 R HN 0.872 nan 8.270 nan 0.000 0.462 39 S N 1.696 117.410 115.700 0.024 0.000 2.661 39 S HA 0.683 5.153 4.470 0.000 0.000 0.285 39 S C -1.327 173.293 174.600 0.033 0.000 1.138 39 S CA -0.993 57.228 58.200 0.035 0.000 0.855 39 S CB 2.313 65.528 63.200 0.024 0.000 1.136 39 S HN 0.555 nan 8.310 nan 0.000 0.484 40 K N -0.118 120.300 120.400 0.029 0.000 2.509 40 K HA 0.477 4.797 4.320 0.000 0.000 0.266 40 K C -1.832 174.730 176.600 -0.064 0.000 0.987 40 K CA -0.762 55.495 56.287 -0.051 0.000 0.868 40 K CB 1.816 34.234 32.500 -0.137 0.000 1.421 40 K HN 0.746 nan 8.250 nan 0.000 0.444 41 K N 2.244 122.538 120.400 -0.178 0.000 2.323 41 K HA 0.331 4.651 4.320 0.000 0.000 0.259 41 K C -1.452 175.019 176.600 -0.215 0.000 0.947 41 K CA -0.726 55.486 56.287 -0.124 0.000 0.819 41 K CB 1.280 33.710 32.500 -0.117 0.000 1.109 41 K HN 0.336 nan 8.250 nan 0.000 0.429 42 Y N 1.459 121.658 120.300 -0.169 0.000 2.409 42 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 42 Y C 0.161 176.014 175.900 -0.079 0.000 1.033 42 Y CA -1.047 56.951 58.100 -0.169 0.000 1.094 42 Y CB 1.282 39.499 38.460 -0.403 0.000 1.210 42 Y HN 0.281 nan 8.280 nan 0.000 0.456 43 L N 3.735 125.047 121.223 0.148 0.000 2.302 43 L HA 0.536 4.876 4.340 0.000 0.000 0.285 43 L C 0.169 177.149 176.870 0.184 0.000 1.090 43 L CA -0.640 54.276 54.840 0.127 0.000 0.866 43 L CB 0.082 42.204 42.059 0.104 0.000 1.244 43 L HN 0.735 nan 8.230 nan 0.000 0.435 44 A N 2.273 125.181 122.820 0.146 0.000 2.327 44 A HA 0.330 4.650 4.320 0.000 0.000 0.283 44 A C -0.466 177.227 177.584 0.182 0.000 1.127 44 A CA -0.397 51.741 52.037 0.169 0.000 0.810 44 A CB 0.354 19.398 19.000 0.074 0.000 1.066 44 A HN 0.707 nan 8.150 nan 0.000 0.492 45 H N 0.631 119.761 119.070 0.099 0.000 2.652 45 H HA 0.458 5.014 4.556 0.000 0.000 0.349 45 H C -1.068 174.323 175.328 0.104 0.000 1.099 45 H CA 0.339 56.438 56.048 0.086 0.000 1.417 45 H CB 0.929 30.733 29.762 0.071 0.000 1.457 45 H HN 0.541 nan 8.280 nan 0.000 0.568 46 D N 5.250 125.390 120.400 -0.433 0.000 2.411 46 D HA 0.181 4.821 4.640 0.000 0.000 0.239 46 D C -2.274 173.809 176.300 -0.362 0.000 1.307 46 D CA -1.704 52.160 54.000 -0.227 0.000 0.930 46 D CB 1.142 41.982 40.800 0.068 0.000 1.395 46 D HN 0.338 nan 8.370 nan 0.000 0.536 47 P HA -0.099 nan 4.420 nan 0.000 0.213 47 P C 0.860 178.092 177.300 -0.113 0.000 1.170 47 P CA 1.170 64.132 63.100 -0.230 0.000 0.898 47 P CB 0.485 32.126 31.700 -0.099 0.000 0.787 48 E N -1.007 119.130 120.200 -0.106 0.000 2.333 48 E HA -0.136 4.214 4.350 0.000 0.000 0.198 48 E C 0.451 176.977 176.600 -0.123 0.000 1.007 48 E CA 0.584 56.920 56.400 -0.106 0.000 0.845 48 E CB -0.819 28.802 29.700 -0.131 0.000 0.766 48 E HN 0.167 nan 8.360 nan 0.000 0.507 49 E N 0.495 120.623 120.200 -0.120 0.000 2.210 49 E HA -0.269 4.081 4.350 0.000 0.000 0.201 49 E C -0.699 175.804 176.600 -0.162 0.000 1.339 49 E CA 1.059 57.406 56.400 -0.089 0.000 0.699 49 E CB -1.324 28.346 29.700 -0.049 0.000 1.126 49 E HN 0.484 nan 8.360 nan 0.000 0.355 50 K N 0.636 120.822 120.400 -0.357 0.000 2.681 50 K HA 0.258 4.578 4.320 0.000 0.000 0.211 50 K C -0.517 175.643 176.600 -0.734 0.000 1.075 50 K CA -0.368 55.620 56.287 -0.499 0.000 1.141 50 K CB 0.307 32.480 32.500 -0.546 0.000 0.896 50 K HN 0.239 nan 8.250 nan 0.000 0.470 51 Y N 1.277 121.562 120.300 -0.024 0.000 2.524 51 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 51 Y C -0.084 175.806 175.900 -0.016 0.000 1.005 51 Y CA -1.239 56.849 58.100 -0.020 0.000 1.025 51 Y CB 1.837 40.283 38.460 -0.023 0.000 1.275 51 Y HN -0.011 nan 8.280 nan 0.000 0.460 52 K N 0.695 121.188 120.400 0.155 0.000 2.054 52 K HA 0.513 4.833 4.320 0.000 0.000 0.248 52 K C -1.419 175.219 176.600 0.064 0.000 1.019 52 K CA -0.852 55.483 56.287 0.081 0.000 0.855 52 K CB 0.391 32.918 32.500 0.046 0.000 1.473 52 K HN 0.509 nan 8.250 nan 0.000 0.483 53 L N 0.681 121.928 121.223 0.041 0.000 2.483 53 L HA 0.239 4.579 4.340 0.000 0.000 0.275 53 L C 1.784 178.669 176.870 0.025 0.000 1.220 53 L CA 2.257 57.113 54.840 0.028 0.000 0.833 53 L CB -0.328 41.747 42.059 0.027 0.000 1.102 53 L HN 1.033 nan 8.230 nan 0.000 0.490 54 G N 0.558 109.365 108.800 0.013 0.000 2.304 54 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 54 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 54 G C 0.274 175.177 174.900 0.006 0.000 1.014 54 G CA 0.243 45.348 45.100 0.009 0.000 0.619 54 G HN 0.640 nan 8.290 nan 0.000 0.525 55 D N 1.230 121.641 120.400 0.018 0.000 2.402 55 D HA 0.386 5.026 4.640 0.000 0.000 0.268 55 D C 0.558 176.835 176.300 -0.038 0.000 1.294 55 D CA 0.275 54.286 54.000 0.018 0.000 0.945 55 D CB 1.032 41.872 40.800 0.067 0.000 1.112 55 D HN 0.266 nan 8.370 nan 0.000 0.517 56 V N 4.211 124.104 119.914 -0.035 0.000 2.408 56 V HA 0.344 4.464 4.120 0.000 0.000 0.267 56 V C 0.726 176.770 176.094 -0.083 0.000 1.047 56 V CA -0.347 61.918 62.300 -0.058 0.000 0.937 56 V CB 0.744 32.544 31.823 -0.038 0.000 0.999 56 V HN 0.385 nan 8.190 nan 0.000 0.472 57 V N 2.642 122.478 119.914 -0.130 0.000 3.084 57 V HA 0.788 4.909 4.120 0.000 0.000 0.311 57 V C -0.828 175.179 176.094 -0.145 0.000 1.311 57 V CA -0.963 61.237 62.300 -0.166 0.000 1.062 57 V CB 2.479 34.109 31.823 -0.322 0.000 1.113 57 V HN 0.733 nan 8.190 nan 0.000 0.468 58 E N 1.048 121.163 120.200 -0.141 0.000 2.288 58 E HA 0.682 5.032 4.350 0.000 0.000 0.268 58 E C -1.445 175.095 176.600 -0.100 0.000 0.885 58 E CA -0.893 55.441 56.400 -0.110 0.000 0.767 58 E CB 2.602 32.261 29.700 -0.068 0.000 1.220 58 E HN 0.650 nan 8.360 nan 0.000 0.427 59 I N 0.742 121.265 120.570 -0.079 0.000 2.846 59 I HA 0.568 4.738 4.170 0.000 0.000 0.307 59 I C -0.275 175.916 176.117 0.124 0.000 1.053 59 I CA -1.074 60.240 61.300 0.023 0.000 1.050 59 I CB 1.386 39.393 38.000 0.012 0.000 1.239 59 I HN 0.609 nan 8.210 nan 0.000 0.439 60 I N 2.064 122.738 120.570 0.173 0.000 2.499 60 I HA 0.266 4.436 4.170 0.000 0.000 0.288 60 I C 0.260 176.332 176.117 -0.074 0.000 1.048 60 I CA -0.483 60.869 61.300 0.088 0.000 1.062 60 I CB 1.878 39.891 38.000 0.022 0.000 1.238 60 I HN 0.794 nan 8.210 nan 0.000 0.426 61 E N 5.780 125.848 120.200 -0.219 0.000 2.608 61 E HA 0.094 4.444 4.350 0.000 0.000 0.259 61 E C -1.017 175.374 176.600 -0.348 0.000 0.951 61 E CA 0.481 56.532 56.400 -0.582 0.000 0.945 61 E CB 0.517 30.031 29.700 -0.310 0.000 0.916 61 E HN 0.651 nan 8.360 nan 0.000 0.477 62 S N 4.035 119.503 115.700 -0.385 0.000 2.643 62 S HA 0.350 4.820 4.470 0.000 0.000 0.270 62 S C -0.494 174.004 174.600 -0.170 0.000 1.166 62 S CA -1.243 56.836 58.200 -0.201 0.000 0.815 62 S CB 0.967 64.090 63.200 -0.128 0.000 1.139 62 S HN 0.689 nan 8.310 nan 0.000 0.472 63 R N 0.813 121.247 120.500 -0.110 0.000 2.697 63 R HA 0.143 4.483 4.340 0.000 0.000 0.265 63 R C -2.621 173.623 176.300 -0.092 0.000 1.009 63 R CA -0.482 55.565 56.100 -0.088 0.000 1.099 63 R CB -0.581 29.678 30.300 -0.068 0.000 0.965 63 R HN 0.392 nan 8.270 nan 0.000 0.428 64 P HA 0.027 nan 4.420 nan 0.000 0.271 64 P C -0.033 177.223 177.300 -0.073 0.000 1.220 64 P CA 0.029 63.094 63.100 -0.059 0.000 0.768 64 P CB 0.494 32.172 31.700 -0.038 0.000 0.848 65 I N 0.976 121.497 120.570 -0.081 0.000 3.035 65 I HA 0.033 4.203 4.170 0.000 0.000 0.271 65 I C 0.794 176.868 176.117 -0.072 0.000 1.190 65 I CA 1.162 62.381 61.300 -0.135 0.000 1.472 65 I CB -0.215 37.658 38.000 -0.213 0.000 1.116 65 I HN 0.457 nan 8.210 nan 0.000 0.443 66 S N -1.168 114.514 115.700 -0.029 0.000 2.710 66 S HA 0.197 4.667 4.470 0.000 0.000 0.274 66 S C -0.587 174.021 174.600 0.012 0.000 1.029 66 S CA -1.282 56.915 58.200 -0.005 0.000 0.864 66 S CB 0.692 63.896 63.200 0.006 0.000 1.103 66 S HN 0.130 nan 8.310 nan 0.000 0.460 67 K N 0.414 120.823 120.400 0.015 0.000 2.559 67 K HA 0.065 4.385 4.320 0.000 0.000 0.279 67 K C 0.960 177.581 176.600 0.036 0.000 0.967 67 K CA 0.961 57.261 56.287 0.022 0.000 1.000 67 K CB 0.080 32.591 32.500 0.018 0.000 0.890 67 K HN 0.995 nan 8.250 nan 0.000 0.501 68 R N 0.792 121.317 120.500 0.042 0.000 3.953 68 R HA -0.210 4.130 4.340 0.000 0.000 0.448 68 R C -0.848 175.506 176.300 0.090 0.000 1.016 68 R CA 2.352 58.484 56.100 0.053 0.000 1.398 68 R CB -1.395 28.928 30.300 0.038 0.000 2.021 68 R HN 0.706 nan 8.270 nan 0.000 0.538 69 K N 0.093 120.549 120.400 0.093 0.000 2.530 69 K HA 0.350 4.670 4.320 0.000 0.000 0.230 69 K C -0.318 176.355 176.600 0.120 0.000 1.002 69 K CA -0.591 55.773 56.287 0.128 0.000 1.014 69 K CB 0.636 33.194 32.500 0.096 0.000 1.286 69 K HN 0.039 nan 8.250 nan 0.000 0.480 70 R N 1.945 122.571 120.500 0.210 0.000 2.565 70 R HA 0.295 4.635 4.340 0.000 0.000 0.347 70 R C -1.139 175.076 176.300 -0.142 0.000 1.010 70 R CA 0.046 56.176 56.100 0.049 0.000 1.126 70 R CB 0.431 30.742 30.300 0.018 0.000 1.331 70 R HN 0.309 nan 8.270 nan 0.000 0.552 71 F N -0.295 119.700 119.950 0.075 0.000 2.556 71 F HA 0.528 5.055 4.527 0.000 0.000 0.314 71 F C 0.211 176.048 175.800 0.062 0.000 1.106 71 F CA -0.967 57.061 58.000 0.047 0.000 0.911 71 F CB 1.826 40.840 39.000 0.023 0.000 1.190 71 F HN -0.368 nan 8.300 nan 0.000 0.448 72 R N 1.728 122.339 120.500 0.184 0.000 2.460 72 R HA 0.640 4.980 4.340 0.000 0.000 0.303 72 R C -1.014 175.349 176.300 0.106 0.000 0.968 72 R CA -1.032 55.167 56.100 0.165 0.000 0.889 72 R CB 1.977 32.356 30.300 0.132 0.000 1.123 72 R HN 0.370 nan 8.270 nan 0.000 0.455 73 V N 3.919 123.867 119.914 0.057 0.000 2.872 73 V HA -0.104 4.016 4.120 0.000 0.000 0.307 73 V C 1.148 177.234 176.094 -0.013 0.000 1.072 73 V CA 0.305 62.570 62.300 -0.059 0.000 1.148 73 V CB 0.660 32.357 31.823 -0.209 0.000 0.954 73 V HN 0.665 nan 8.190 nan 0.000 0.490 74 L N 3.501 124.694 121.223 -0.050 0.000 2.379 74 L HA 0.376 4.716 4.340 0.000 0.000 0.190 74 L C 0.778 177.657 176.870 0.015 0.000 1.111 74 L CA 1.356 56.193 54.840 -0.005 0.000 0.820 74 L CB 0.142 42.193 42.059 -0.013 0.000 1.046 74 L HN 0.969 nan 8.230 nan 0.000 0.485 75 R N -0.687 119.803 120.500 -0.018 0.000 2.736 75 R HA 0.298 4.638 4.340 0.000 0.000 0.250 75 R C -1.202 175.102 176.300 0.007 0.000 1.098 75 R CA -0.876 55.247 56.100 0.040 0.000 0.978 75 R CB 0.653 30.977 30.300 0.040 0.000 1.263 75 R HN -0.053 nan 8.270 nan 0.000 0.460 76 L N 1.951 123.236 121.223 0.103 0.000 2.516 76 L HA 0.081 4.421 4.340 0.000 0.000 0.288 76 L C 0.052 176.939 176.870 0.029 0.000 1.246 76 L CA 0.796 55.685 54.840 0.082 0.000 0.844 76 L CB 1.130 43.304 42.059 0.192 0.000 1.106 76 L HN 0.698 nan 8.230 nan 0.000 0.509 77 V N 2.109 122.026 119.914 0.006 0.000 3.432 77 V HA 0.275 4.395 4.120 0.000 0.000 0.290 77 V C 0.398 176.492 176.094 0.001 0.000 1.591 77 V CA 0.415 62.714 62.300 -0.001 0.000 1.069 77 V CB -0.190 31.621 31.823 -0.020 0.000 0.892 77 V HN 0.930 nan 8.190 nan 0.000 0.436 78 E N 0.260 120.464 120.200 0.007 0.000 2.763 78 E HA 0.009 4.359 4.350 0.000 0.000 0.163 78 E C 0.061 176.668 176.600 0.012 0.000 0.999 78 E CA 0.218 56.622 56.400 0.007 0.000 1.353 78 E CB -0.170 29.529 29.700 -0.002 0.000 0.939 78 E HN 0.296 nan 8.360 nan 0.000 0.374 79 S N -0.886 114.830 115.700 0.027 0.000 2.571 79 S HA 0.270 4.740 4.470 0.000 0.000 0.298 79 S C 1.200 175.814 174.600 0.022 0.000 1.280 79 S CA 2.143 60.363 58.200 0.034 0.000 1.052 79 S CB 0.634 63.870 63.200 0.061 0.000 0.799 79 S HN 0.858 nan 8.310 nan 0.000 0.501 80 G N 4.475 113.287 108.800 0.020 0.000 2.612 80 G HA2 -0.174 3.786 3.960 0.000 0.000 0.200 80 G HA3 -0.174 3.786 3.960 0.000 0.000 0.200 80 G C -0.062 174.844 174.900 0.010 0.000 1.053 80 G CA -0.273 44.835 45.100 0.014 0.000 0.707 80 G HN 0.759 nan 8.290 nan 0.000 0.497 81 R N 1.593 122.097 120.500 0.007 0.000 2.903 81 R HA 0.161 4.501 4.340 0.000 0.000 0.315 81 R C 1.366 177.670 176.300 0.007 0.000 1.219 81 R CA 0.266 56.369 56.100 0.005 0.000 0.977 81 R CB -0.127 30.173 30.300 -0.000 0.000 1.042 81 R HN 0.297 nan 8.270 nan 0.000 0.466 82 M N 1.231 120.837 119.600 0.010 0.000 2.476 82 M HA -0.096 4.384 4.480 0.000 0.000 0.262 82 M C 1.591 177.901 176.300 0.016 0.000 1.111 82 M CA 1.027 56.336 55.300 0.014 0.000 1.127 82 M CB -0.541 32.067 32.600 0.014 0.000 1.376 82 M HN 0.476 nan 8.290 nan 0.000 0.465 83 D N 0.940 121.346 120.400 0.011 0.000 2.190 83 D HA -0.203 4.437 4.640 0.000 0.000 0.200 83 D C 1.897 178.206 176.300 0.016 0.000 0.992 83 D CA 1.269 55.275 54.000 0.011 0.000 0.854 83 D CB -0.591 40.212 40.800 0.006 0.000 0.936 83 D HN 0.357 nan 8.370 nan 0.000 0.462 84 L N 0.568 121.801 121.223 0.016 0.000 2.007 84 L HA -0.109 4.231 4.340 0.000 0.000 0.205 84 L C 2.917 179.816 176.870 0.048 0.000 1.073 84 L CA 0.586 55.440 54.840 0.022 0.000 0.744 84 L CB -0.550 41.512 42.059 0.005 0.000 0.898 84 L HN -0.093 nan 8.230 nan 0.000 0.435 85 V N -0.112 119.829 119.914 0.044 0.000 2.794 85 V HA -0.245 3.875 4.120 0.000 0.000 0.260 85 V C 2.513 178.671 176.094 0.108 0.000 1.103 85 V CA 1.419 63.767 62.300 0.081 0.000 1.125 85 V CB -0.625 31.229 31.823 0.053 0.000 0.702 85 V HN 0.418 nan 8.190 nan 0.000 0.494 86 E N 0.175 120.410 120.200 0.059 0.000 2.033 86 E HA -0.112 4.238 4.350 0.000 0.000 0.189 86 E C 2.338 178.951 176.600 0.022 0.000 0.979 86 E CA 0.723 57.142 56.400 0.031 0.000 0.802 86 E CB -0.207 29.501 29.700 0.014 0.000 0.763 86 E HN 0.464 nan 8.360 nan 0.000 0.449 87 K N 0.640 121.061 120.400 0.035 0.000 2.034 87 K HA -0.218 4.102 4.320 0.000 0.000 0.214 87 K C 2.214 178.828 176.600 0.025 0.000 1.051 87 K CA 1.329 57.630 56.287 0.025 0.000 0.931 87 K CB -1.183 31.340 32.500 0.039 0.000 0.715 87 K HN 0.245 nan 8.250 nan 0.000 0.446 88 Y N 1.618 121.890 120.300 -0.048 0.000 2.256 88 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 88 Y C 2.062 177.907 175.900 -0.092 0.000 1.155 88 Y CA 1.193 59.254 58.100 -0.064 0.000 1.203 88 Y CB -0.216 38.216 38.460 -0.047 0.000 0.980 88 Y HN -0.042 nan 8.280 nan 0.000 0.530 89 L N -0.841 120.288 121.223 -0.157 0.000 2.007 89 L HA -0.196 4.144 4.340 0.000 0.000 0.205 89 L C 2.273 178.986 176.870 -0.263 0.000 1.073 89 L CA 0.743 55.436 54.840 -0.245 0.000 0.744 89 L CB -0.585 41.428 42.059 -0.077 0.000 0.898 89 L HN 0.171 nan 8.230 nan 0.000 0.435 90 I N 0.140 120.614 120.570 -0.160 0.000 2.399 90 I HA -0.302 3.868 4.170 0.000 0.000 0.254 90 I C 2.624 178.623 176.117 -0.196 0.000 1.146 90 I CA 1.350 62.566 61.300 -0.139 0.000 1.412 90 I CB -1.097 36.857 38.000 -0.077 0.000 1.076 90 I HN 0.356 nan 8.210 nan 0.000 0.432 91 R N 0.809 121.152 120.500 -0.262 0.000 2.064 91 R HA -0.122 4.218 4.340 0.000 0.000 0.228 91 R C 2.525 178.433 176.300 -0.654 0.000 1.144 91 R CA 1.147 57.053 56.100 -0.324 0.000 0.932 91 R CB -0.101 30.038 30.300 -0.269 0.000 0.833 91 R HN 0.064 nan 8.270 nan 0.000 0.429 92 R N 0.927 120.920 120.500 -0.845 0.000 2.103 92 R HA -0.225 4.115 4.340 0.000 0.000 0.242 92 R C 2.208 178.120 176.300 -0.646 0.000 1.142 92 R CA 1.860 57.336 56.100 -1.041 0.000 0.960 92 R CB -0.848 29.019 30.300 -0.721 0.000 0.858 92 R HN 0.578 nan 8.270 nan 0.000 0.439 93 Q N 1.038 120.609 119.800 -0.380 0.000 2.045 93 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 93 Q C 1.555 177.496 176.000 -0.097 0.000 0.991 93 Q CA 2.027 57.718 55.803 -0.187 0.000 0.851 93 Q CB -0.219 28.436 28.738 -0.137 0.000 0.911 93 Q HN 0.513 nan 8.270 nan 0.000 0.418 94 N N -0.807 117.842 118.700 -0.085 0.000 2.258 94 N HA -0.206 4.534 4.740 0.000 0.000 0.187 94 N C 1.526 177.145 175.510 0.180 0.000 1.012 94 N CA 1.003 54.078 53.050 0.042 0.000 0.870 94 N CB -0.201 38.323 38.487 0.061 0.000 0.977 94 N HN 0.316 nan 8.380 nan 0.000 0.434 95 Y N 1.450 121.721 120.300 -0.049 0.000 2.193 95 Y HA -0.206 4.344 4.550 0.000 0.000 0.285 95 Y C 2.495 178.376 175.900 -0.031 0.000 1.166 95 Y CA 1.060 59.136 58.100 -0.040 0.000 1.181 95 Y CB -0.934 37.499 38.460 -0.046 0.000 0.976 95 Y HN 0.184 nan 8.280 nan 0.000 0.520 96 E N 0.111 120.392 120.200 0.136 0.000 2.153 96 E HA -0.131 4.219 4.350 0.000 0.000 0.194 96 E C 1.646 178.274 176.600 0.045 0.000 0.988 96 E CA 1.635 58.073 56.400 0.064 0.000 0.811 96 E CB -0.370 29.346 29.700 0.028 0.000 0.746 96 E HN 0.167 nan 8.360 nan 0.000 0.466 97 S N -0.451 115.280 115.700 0.051 0.000 2.631 97 S HA 0.197 4.667 4.470 0.000 0.000 0.217 97 S C 1.000 175.616 174.600 0.027 0.000 0.958 97 S CA 0.011 58.230 58.200 0.031 0.000 0.920 97 S CB 0.036 63.252 63.200 0.027 0.000 0.776 97 S HN 0.280 nan 8.310 nan 0.000 0.517 98 L N 1.554 122.796 121.223 0.032 0.000 2.808 98 L HA 0.213 4.553 4.340 0.000 0.000 0.246 98 L C 0.762 177.623 176.870 -0.015 0.000 1.153 98 L CA -0.257 54.583 54.840 -0.000 0.000 0.956 98 L CB -0.010 42.033 42.059 -0.028 0.000 1.270 98 L HN 0.219 nan 8.230 nan 0.000 0.528 99 S N -0.225 115.474 115.700 -0.002 0.000 2.573 99 S HA 0.004 4.474 4.470 0.000 0.000 0.277 99 S C 0.358 174.951 174.600 -0.011 0.000 1.346 99 S CA -0.521 57.675 58.200 -0.007 0.000 1.034 99 S CB 0.912 64.112 63.200 0.001 0.000 0.879 99 S HN 0.058 nan 8.310 nan 0.000 0.528 100 K N 1.831 122.223 120.400 -0.014 0.000 2.081 100 K HA 0.281 4.601 4.320 0.000 0.000 0.230 100 K C 0.126 176.721 176.600 -0.009 0.000 1.199 100 K CA 0.406 56.685 56.287 -0.013 0.000 1.130 100 K CB -0.957 31.534 32.500 -0.014 0.000 1.386 100 K HN 0.697 nan 8.250 nan 0.000 0.280 101 R N 0.000 120.496 120.500 -0.007 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 101 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535