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 1icc_1_D DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTSEE TWMVIHGRVY DLTRFLSEHP GGEEVLREQA DATA SEQUENCE GADATESFED VGHSPDAREM LKQYYIGDVH PNDLKPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 2 P HA 0.170 nan 4.420 nan 0.000 0.218 2 P C 0.221 177.488 177.300 -0.054 0.000 1.149 2 P CA 0.681 63.756 63.100 -0.042 0.000 0.817 2 P CB 0.747 32.425 31.700 -0.036 0.000 0.785 3 A N -0.967 121.809 122.820 -0.074 0.000 2.612 3 A HA 0.527 4.849 4.320 0.002 0.000 0.293 3 A C -0.873 176.613 177.584 -0.163 0.000 1.075 3 A CA -0.667 51.306 52.037 -0.106 0.000 0.680 3 A CB 1.372 20.315 19.000 -0.095 0.000 1.279 3 A HN -0.139 nan 8.150 nan 0.000 0.411 4 V N 0.685 120.443 119.914 -0.261 0.000 2.834 4 V HA 0.488 4.609 4.120 0.002 0.000 0.301 4 V C 0.430 176.218 176.094 -0.510 0.000 1.066 4 V CA -0.030 62.029 62.300 -0.401 0.000 1.052 4 V CB 1.517 32.961 31.823 -0.632 0.000 1.021 4 V HN 0.863 nan 8.190 nan 0.000 0.480 5 T N 3.709 117.987 114.554 -0.460 0.000 2.788 5 T HA 0.532 4.883 4.350 0.002 0.000 0.296 5 T C -0.903 173.479 174.700 -0.529 0.000 1.009 5 T CA -0.064 61.754 62.100 -0.470 0.000 0.949 5 T CB 0.128 68.767 68.868 -0.382 0.000 0.946 5 T HN 0.396 nan 8.240 nan 0.000 0.453 6 Y N 1.962 122.061 120.300 -0.335 0.000 2.387 6 Y HA 0.576 5.128 4.550 0.002 0.000 0.330 6 Y C -0.381 175.301 175.900 -0.362 0.000 1.133 6 Y CA -1.254 56.712 58.100 -0.223 0.000 1.152 6 Y CB 0.975 39.409 38.460 -0.044 0.000 1.215 6 Y HN 0.530 nan 8.280 nan 0.000 0.466 7 Y N 1.279 121.721 120.300 0.236 0.000 2.406 7 Y HA 0.521 5.072 4.550 0.002 0.000 0.340 7 Y C -0.057 175.958 175.900 0.191 0.000 0.975 7 Y CA -1.442 56.768 58.100 0.182 0.000 1.056 7 Y CB 1.598 40.125 38.460 0.113 0.000 1.210 7 Y HN 0.431 nan 8.280 nan 0.000 0.448 8 R N 2.874 123.553 120.500 0.299 0.000 2.531 8 R HA 0.319 4.661 4.340 0.002 0.000 0.273 8 R C 0.913 177.318 176.300 0.175 0.000 1.070 8 R CA -0.557 55.646 56.100 0.171 0.000 1.112 8 R CB 0.882 31.200 30.300 0.030 0.000 1.049 8 R HN 0.794 nan 8.270 nan 0.000 0.508 9 L N 1.454 122.751 121.223 0.124 0.000 2.127 9 L HA -0.234 4.107 4.340 0.002 0.000 0.211 9 L C 2.472 179.388 176.870 0.076 0.000 1.089 9 L CA 1.518 56.420 54.840 0.104 0.000 0.757 9 L CB -0.389 41.716 42.059 0.076 0.000 0.899 9 L HN 0.772 nan 8.230 nan 0.000 0.434 10 E N 0.161 120.393 120.200 0.054 0.000 2.153 10 E HA -0.242 4.109 4.350 0.002 0.000 0.194 10 E C 1.924 178.540 176.600 0.027 0.000 0.988 10 E CA 1.044 57.460 56.400 0.027 0.000 0.811 10 E CB 0.155 29.862 29.700 0.012 0.000 0.746 10 E HN 0.371 nan 8.360 nan 0.000 0.466 11 E N 0.267 120.511 120.200 0.073 0.000 2.107 11 E HA -0.106 4.245 4.350 0.002 0.000 0.191 11 E C 2.257 178.862 176.600 0.008 0.000 0.982 11 E CA 0.895 57.338 56.400 0.072 0.000 0.809 11 E CB -0.034 29.800 29.700 0.223 0.000 0.756 11 E HN 0.224 nan 8.360 nan 0.000 0.459 12 V N 1.465 121.448 119.914 0.115 0.000 2.358 12 V HA -0.197 3.924 4.120 0.002 0.000 0.246 12 V C 2.405 178.494 176.094 -0.009 0.000 1.047 12 V CA 1.650 64.027 62.300 0.128 0.000 1.035 12 V CB -0.850 31.093 31.823 0.199 0.000 0.658 12 V HN 0.217 nan 8.190 nan 0.000 0.452 13 A N -0.192 122.625 122.820 -0.004 0.000 2.070 13 A HA -0.207 4.115 4.320 0.002 0.000 0.220 13 A C 2.251 179.789 177.584 -0.077 0.000 1.159 13 A CA 1.647 53.668 52.037 -0.026 0.000 0.656 13 A CB -0.387 18.608 19.000 -0.009 0.000 0.800 13 A HN 0.594 nan 8.150 nan 0.000 0.453 14 K N -0.805 119.520 120.400 -0.124 0.000 2.167 14 K HA -0.007 4.314 4.320 0.002 0.000 0.203 14 K C 0.354 176.808 176.600 -0.243 0.000 1.052 14 K CA 0.577 56.765 56.287 -0.164 0.000 0.956 14 K CB 0.019 32.413 32.500 -0.177 0.000 0.735 14 K HN 0.121 nan 8.250 nan 0.000 0.451 15 R N 2.589 122.868 120.500 -0.370 0.000 3.710 15 R HA 0.019 4.360 4.340 0.002 0.000 0.201 15 R C -0.035 176.122 176.300 -0.237 0.000 1.641 15 R CA 0.020 55.834 56.100 -0.477 0.000 1.390 15 R CB -0.557 29.121 30.300 -1.037 0.000 1.341 15 R HN 0.292 nan 8.270 nan 0.000 0.728 16 N N -1.370 117.237 118.700 -0.156 0.000 2.299 16 N HA 0.000 4.742 4.740 0.002 0.000 0.246 16 N C -0.752 174.720 175.510 -0.063 0.000 1.254 16 N CA -0.387 52.614 53.050 -0.082 0.000 0.879 16 N CB 0.600 39.052 38.487 -0.059 0.000 1.214 16 N HN 0.223 nan 8.380 nan 0.000 0.510 17 T N -4.043 110.467 114.554 -0.074 0.000 2.916 17 T HA 0.381 4.732 4.350 0.002 0.000 0.292 17 T C 1.149 175.827 174.700 -0.037 0.000 1.064 17 T CA -0.020 62.051 62.100 -0.049 0.000 1.011 17 T CB 1.440 70.278 68.868 -0.050 0.000 1.152 17 T HN 0.030 nan 8.240 nan 0.000 0.510 18 S N 0.090 115.777 115.700 -0.021 0.000 2.400 18 S HA -0.328 4.143 4.470 0.002 0.000 0.234 18 S C 1.671 176.269 174.600 -0.004 0.000 1.049 18 S CA 2.094 60.289 58.200 -0.009 0.000 1.039 18 S CB -0.986 62.210 63.200 -0.007 0.000 0.856 18 S HN 0.896 nan 8.310 nan 0.000 0.465 19 E N 1.460 121.651 120.200 -0.016 0.000 2.153 19 E HA -0.111 4.240 4.350 0.002 0.000 0.194 19 E C 0.599 177.193 176.600 -0.010 0.000 0.988 19 E CA 1.225 57.618 56.400 -0.013 0.000 0.811 19 E CB 0.060 29.744 29.700 -0.027 0.000 0.746 19 E HN 0.807 nan 8.360 nan 0.000 0.466 20 E N -0.165 120.011 120.200 -0.040 0.000 2.454 20 E HA 0.161 4.512 4.350 0.002 0.000 0.315 20 E C -1.812 174.727 176.600 -0.101 0.000 0.907 20 E CA -0.267 56.099 56.400 -0.057 0.000 0.797 20 E CB 1.526 31.134 29.700 -0.154 0.000 1.396 20 E HN -0.090 nan 8.360 nan 0.000 0.389 21 T N 4.177 118.750 114.554 0.032 0.000 2.786 21 T HA 0.466 4.817 4.350 0.002 0.000 0.283 21 T C -1.255 173.608 174.700 0.273 0.000 0.992 21 T CA -0.446 61.686 62.100 0.054 0.000 0.954 21 T CB 0.304 69.201 68.868 0.050 0.000 0.934 21 T HN 0.266 nan 8.240 nan 0.000 0.440 22 W N 2.791 124.059 121.300 -0.054 0.000 2.719 22 W HA 0.778 5.439 4.660 0.002 0.000 0.352 22 W C -0.190 176.307 176.519 -0.037 0.000 1.085 22 W CA -1.563 55.743 57.345 -0.065 0.000 1.187 22 W CB 1.075 30.455 29.460 -0.134 0.000 1.417 22 W HN 0.353 nan 8.180 nan 0.000 0.557 23 M N 1.261 120.995 119.600 0.223 0.000 2.470 23 M HA 0.394 4.875 4.480 0.002 0.000 0.285 23 M C -1.265 175.130 176.300 0.159 0.000 1.213 23 M CA -0.940 54.445 55.300 0.141 0.000 0.901 23 M CB 2.719 35.364 32.600 0.074 0.000 1.718 23 M HN -0.080 nan 8.290 nan 0.000 0.469 24 V N 3.537 123.523 119.914 0.120 0.000 2.472 24 V HA 0.586 4.707 4.120 0.002 0.000 0.290 24 V C -0.608 175.541 176.094 0.091 0.000 1.037 24 V CA -0.370 62.008 62.300 0.129 0.000 0.908 24 V CB 1.801 33.679 31.823 0.092 0.000 0.985 24 V HN 0.632 nan 8.190 nan 0.000 0.454 25 I N 4.397 125.058 120.570 0.153 0.000 2.512 25 I HA 0.449 4.621 4.170 0.002 0.000 0.287 25 I C -0.288 175.895 176.117 0.111 0.000 1.069 25 I CA -0.666 60.615 61.300 -0.032 0.000 1.056 25 I CB 1.539 39.345 38.000 -0.323 0.000 1.229 25 I HN 0.700 nan 8.210 nan 0.000 0.429 26 H N 4.665 123.772 119.070 0.062 0.000 2.677 26 H HA -0.183 4.374 4.556 0.002 0.000 0.321 26 H C 1.307 176.688 175.328 0.088 0.000 1.171 26 H CA 1.092 57.182 56.048 0.071 0.000 1.139 26 H CB -1.004 28.790 29.762 0.053 0.000 1.515 26 H HN 1.154 nan 8.280 nan 0.000 0.423 27 G N -0.097 108.802 108.800 0.165 0.000 2.189 27 G HA2 -0.351 3.611 3.960 0.002 0.000 0.267 27 G HA3 -0.351 3.611 3.960 0.002 0.000 0.267 27 G C 0.443 175.423 174.900 0.134 0.000 0.975 27 G CA 0.733 45.915 45.100 0.138 0.000 0.644 27 G HN 0.608 nan 8.290 nan 0.000 0.537 28 R N -0.863 119.728 120.500 0.152 0.000 2.778 28 R HA 0.636 4.977 4.340 0.002 0.000 0.277 28 R C -0.544 175.673 176.300 -0.137 0.000 0.977 28 R CA -0.836 55.297 56.100 0.055 0.000 0.950 28 R CB 2.360 32.724 30.300 0.106 0.000 1.165 28 R HN 0.063 nan 8.270 nan 0.000 0.474 29 V N 3.010 122.687 119.914 -0.394 0.000 2.427 29 V HA 0.370 4.491 4.120 0.002 0.000 0.286 29 V C -1.071 174.521 176.094 -0.836 0.000 1.034 29 V CA -0.550 61.481 62.300 -0.447 0.000 0.893 29 V CB 0.886 32.494 31.823 -0.359 0.000 0.982 29 V HN 0.571 nan 8.190 nan 0.000 0.452 30 Y N 1.659 121.805 120.300 -0.257 0.000 2.409 30 Y HA 0.461 5.012 4.550 0.002 0.000 0.343 30 Y C -0.001 175.730 175.900 -0.281 0.000 0.973 30 Y CA -1.145 56.815 58.100 -0.233 0.000 1.064 30 Y CB 1.622 40.019 38.460 -0.104 0.000 1.207 30 Y HN 0.550 nan 8.280 nan 0.000 0.452 31 D N 3.663 123.969 120.400 -0.156 0.000 2.428 31 D HA 0.227 4.868 4.640 0.002 0.000 0.221 31 D C -0.164 176.196 176.300 0.101 0.000 1.123 31 D CA 0.054 54.014 54.000 -0.066 0.000 0.869 31 D CB 0.686 41.407 40.800 -0.132 0.000 1.032 31 D HN 0.675 nan 8.370 nan 0.000 0.506 32 L N 3.037 124.306 121.223 0.077 0.000 2.700 32 L HA 0.070 4.412 4.340 0.002 0.000 0.234 32 L C 1.985 178.876 176.870 0.035 0.000 1.156 32 L CA -0.132 54.664 54.840 -0.074 0.000 0.946 32 L CB 0.022 42.039 42.059 -0.071 0.000 1.216 32 L HN 0.284 nan 8.230 nan 0.000 0.493 33 T N 0.162 114.785 114.554 0.115 0.000 2.620 33 T HA -0.280 4.071 4.350 0.002 0.000 0.267 33 T C 1.956 176.711 174.700 0.092 0.000 1.044 33 T CA 1.788 63.952 62.100 0.107 0.000 1.161 33 T CB -0.142 68.807 68.868 0.134 0.000 0.862 33 T HN 0.322 nan 8.240 nan 0.000 0.438 34 R N -0.511 120.066 120.500 0.128 0.000 2.299 34 R HA 0.208 4.550 4.340 0.002 0.000 0.197 34 R C 1.696 178.094 176.300 0.163 0.000 0.971 34 R CA 0.229 56.417 56.100 0.147 0.000 1.030 34 R CB -0.164 30.257 30.300 0.202 0.000 0.932 34 R HN 0.373 nan 8.270 nan 0.000 0.477 35 F N 0.270 120.156 119.950 -0.106 0.000 2.619 35 F HA 0.142 4.671 4.527 0.002 0.000 0.293 35 F C 1.303 177.065 175.800 -0.065 0.000 1.119 35 F CA 0.387 58.293 58.000 -0.158 0.000 1.445 35 F CB 0.172 38.830 39.000 -0.570 0.000 1.119 35 F HN -0.133 nan 8.300 nan 0.000 0.573 36 L N -0.411 120.751 121.223 -0.101 0.000 2.021 36 L HA -0.316 4.025 4.340 0.002 0.000 0.215 36 L C 2.468 179.227 176.870 -0.185 0.000 1.074 36 L CA 1.795 56.543 54.840 -0.153 0.000 0.760 36 L CB -1.333 40.695 42.059 -0.052 0.000 0.889 36 L HN 0.076 nan 8.230 nan 0.000 0.433 37 S N -0.611 115.016 115.700 -0.122 0.000 2.382 37 S HA -0.136 4.336 4.470 0.002 0.000 0.228 37 S C 1.759 176.277 174.600 -0.137 0.000 1.027 37 S CA 1.191 59.337 58.200 -0.091 0.000 0.991 37 S CB -0.172 63.007 63.200 -0.034 0.000 0.823 37 S HN 0.446 nan 8.310 nan 0.000 0.469 38 E N 0.670 120.738 120.200 -0.221 0.000 2.371 38 E HA 0.011 4.363 4.350 0.002 0.000 0.194 38 E C 0.549 176.911 176.600 -0.397 0.000 1.012 38 E CA 0.053 56.320 56.400 -0.221 0.000 0.860 38 E CB -0.498 29.169 29.700 -0.054 0.000 0.811 38 E HN 0.650 nan 8.360 nan 0.000 0.502 39 H N 2.686 121.257 119.070 -0.832 0.000 3.187 39 H HA -0.028 4.530 4.556 0.002 0.000 0.286 39 H C -1.527 173.660 175.328 -0.235 0.000 0.944 39 H CA -1.130 54.490 56.048 -0.713 0.000 1.429 39 H CB 1.039 30.434 29.762 -0.611 0.000 1.483 39 H HN -0.175 nan 8.280 nan 0.000 0.555 40 P HA -0.106 nan 4.420 nan 0.000 0.218 40 P C 1.270 178.277 177.300 -0.489 0.000 1.148 40 P CA 1.530 64.419 63.100 -0.351 0.000 0.822 40 P CB 0.036 31.630 31.700 -0.177 0.000 0.784 41 G N -1.453 106.719 108.800 -1.046 0.000 3.061 41 G HA2 0.360 4.321 3.960 0.002 0.000 0.208 41 G HA3 0.360 4.321 3.960 0.002 0.000 0.208 41 G C 0.603 175.406 174.900 -0.162 0.000 1.175 41 G CA 0.306 45.090 45.100 -0.527 0.000 0.812 41 G HN 0.569 nan 8.290 nan 0.000 0.523 42 G N -0.640 108.073 108.800 -0.145 0.000 2.730 42 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 42 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 42 G C 0.288 175.279 174.900 0.152 0.000 1.343 42 G CA 0.059 45.168 45.100 0.014 0.000 0.826 42 G HN 0.214 nan 8.290 nan 0.000 0.582 43 E N 0.094 120.327 120.200 0.055 0.000 2.060 43 E HA -0.051 4.301 4.350 0.002 0.000 0.189 43 E C 2.471 179.088 176.600 0.029 0.000 0.974 43 E CA 1.109 57.528 56.400 0.031 0.000 0.808 43 E CB -0.037 29.660 29.700 -0.004 0.000 0.768 43 E HN 0.781 nan 8.360 nan 0.000 0.453 44 E N 0.807 121.023 120.200 0.026 0.000 2.209 44 E HA -0.170 4.182 4.350 0.002 0.000 0.196 44 E C 1.976 178.593 176.600 0.029 0.000 0.993 44 E CA 1.534 57.946 56.400 0.020 0.000 0.819 44 E CB -0.278 29.431 29.700 0.015 0.000 0.745 44 E HN 0.116 nan 8.360 nan 0.000 0.477 45 V N 0.876 120.823 119.914 0.054 0.000 2.407 45 V HA -0.239 3.883 4.120 0.002 0.000 0.248 45 V C 2.437 178.552 176.094 0.035 0.000 1.055 45 V CA 1.488 63.826 62.300 0.063 0.000 1.049 45 V CB -0.754 31.143 31.823 0.123 0.000 0.662 45 V HN 0.237 nan 8.190 nan 0.000 0.455 46 L N -0.590 120.633 121.223 -0.000 0.000 2.127 46 L HA 0.004 4.346 4.340 0.002 0.000 0.203 46 L C 2.793 179.656 176.870 -0.012 0.000 1.080 46 L CA 1.123 55.937 54.840 -0.043 0.000 0.768 46 L CB -0.501 41.484 42.059 -0.122 0.000 0.924 46 L HN 0.214 nan 8.230 nan 0.000 0.444 47 R N 0.922 121.418 120.500 -0.006 0.000 2.119 47 R HA -0.269 4.073 4.340 0.002 0.000 0.246 47 R C 2.094 178.395 176.300 0.003 0.000 1.146 47 R CA 2.002 58.100 56.100 -0.002 0.000 0.962 47 R CB -0.390 29.910 30.300 -0.001 0.000 0.863 47 R HN 0.381 nan 8.270 nan 0.000 0.442 48 E N -0.559 119.646 120.200 0.008 0.000 2.160 48 E HA -0.191 4.160 4.350 0.002 0.000 0.195 48 E C 1.056 177.664 176.600 0.014 0.000 0.991 48 E CA 1.253 57.659 56.400 0.011 0.000 0.810 48 E CB 0.132 29.842 29.700 0.017 0.000 0.742 48 E HN 0.407 nan 8.360 nan 0.000 0.466 49 Q N -0.179 119.632 119.800 0.017 0.000 2.320 49 Q HA 0.217 4.558 4.340 0.002 0.000 0.201 49 Q C -0.019 175.995 176.000 0.022 0.000 0.910 49 Q CA 0.314 56.130 55.803 0.023 0.000 0.946 49 Q CB 0.840 29.597 28.738 0.031 0.000 1.062 49 Q HN 0.204 nan 8.270 nan 0.000 0.503 50 A N 0.412 123.241 122.820 0.015 0.000 2.540 50 A HA 0.363 4.685 4.320 0.002 0.000 0.239 50 A C 1.356 178.948 177.584 0.014 0.000 1.061 50 A CA 0.971 53.018 52.037 0.017 0.000 0.758 50 A CB -0.243 18.758 19.000 0.001 0.000 0.991 50 A HN 0.536 nan 8.150 nan 0.000 0.502 51 G N 0.407 109.223 108.800 0.028 0.000 2.189 51 G HA2 0.115 4.077 3.960 0.002 0.000 0.267 51 G HA3 0.115 4.077 3.960 0.002 0.000 0.267 51 G C 0.544 175.467 174.900 0.038 0.000 0.975 51 G CA 0.974 46.085 45.100 0.018 0.000 0.644 51 G HN 2.206 nan 8.290 nan 0.000 0.537 52 A N -0.717 122.129 122.820 0.043 0.000 2.309 52 A HA 0.681 5.003 4.320 0.002 0.000 0.317 52 A C -0.300 177.314 177.584 0.050 0.000 1.134 52 A CA 0.203 52.265 52.037 0.041 0.000 0.866 52 A CB 1.014 20.032 19.000 0.030 0.000 1.329 52 A HN 0.320 nan 8.150 nan 0.000 0.477 53 D N 0.666 121.091 120.400 0.042 0.000 2.380 53 D HA 0.442 5.084 4.640 0.002 0.000 0.230 53 D C 0.492 176.806 176.300 0.024 0.000 1.154 53 D CA 0.296 54.318 54.000 0.036 0.000 0.859 53 D CB 1.158 41.978 40.800 0.032 0.000 1.045 53 D HN 0.472 nan 8.370 nan 0.000 0.495 54 A N 3.328 126.160 122.820 0.019 0.000 2.415 54 A HA 0.098 4.419 4.320 0.002 0.000 0.248 54 A C 1.802 179.410 177.584 0.040 0.000 1.299 54 A CA -0.122 51.935 52.037 0.034 0.000 0.899 54 A CB -0.097 18.929 19.000 0.044 0.000 0.997 54 A HN 0.569 nan 8.150 nan 0.000 0.506 55 T N 0.535 115.068 114.554 -0.035 0.000 2.635 55 T HA -0.166 4.185 4.350 0.002 0.000 0.267 55 T C 1.784 176.487 174.700 0.005 0.000 1.040 55 T CA 1.821 63.849 62.100 -0.120 0.000 1.156 55 T CB -0.140 68.552 68.868 -0.294 0.000 0.863 55 T HN 0.502 nan 8.240 nan 0.000 0.430 56 E N 1.183 121.394 120.200 0.018 0.000 2.077 56 E HA -0.059 4.293 4.350 0.002 0.000 0.193 56 E C 2.636 179.283 176.600 0.079 0.000 0.989 56 E CA 1.014 57.443 56.400 0.049 0.000 0.800 56 E CB -0.540 29.182 29.700 0.037 0.000 0.746 56 E HN 0.422 nan 8.360 nan 0.000 0.452 57 S N 0.761 116.515 115.700 0.091 0.000 2.368 57 S HA -0.112 4.359 4.470 0.002 0.000 0.224 57 S C 1.713 176.405 174.600 0.154 0.000 1.029 57 S CA 0.824 59.084 58.200 0.102 0.000 0.988 57 S CB -0.385 62.876 63.200 0.101 0.000 0.838 57 S HN 0.274 nan 8.310 nan 0.000 0.462 58 F N 2.665 122.657 119.950 0.070 0.000 2.134 58 F HA -0.086 4.442 4.527 0.002 0.000 0.299 58 F C 2.233 178.171 175.800 0.230 0.000 1.097 58 F CA 1.332 59.420 58.000 0.146 0.000 1.264 58 F CB -0.100 38.886 39.000 -0.024 0.000 1.001 58 F HN 0.056 nan 8.300 nan 0.000 0.479 59 E N -0.008 120.305 120.200 0.188 0.000 2.285 59 E HA -0.132 4.220 4.350 0.002 0.000 0.194 59 E C 1.698 178.312 176.600 0.023 0.000 0.997 59 E CA 0.820 57.287 56.400 0.112 0.000 0.845 59 E CB -0.419 29.395 29.700 0.191 0.000 0.782 59 E HN 0.494 nan 8.360 nan 0.000 0.491 60 D N 0.330 120.743 120.400 0.021 0.000 2.219 60 D HA -0.080 4.561 4.640 0.002 0.000 0.205 60 D C 1.915 178.179 176.300 -0.059 0.000 0.970 60 D CA 0.411 54.407 54.000 -0.007 0.000 0.851 60 D CB 0.206 41.011 40.800 0.008 0.000 0.943 60 D HN 0.013 nan 8.370 nan 0.000 0.488 61 V N -0.009 119.831 119.914 -0.122 0.000 2.667 61 V HA 0.010 4.131 4.120 0.002 0.000 0.252 61 V C 1.578 177.510 176.094 -0.270 0.000 1.065 61 V CA 1.226 63.385 62.300 -0.235 0.000 1.083 61 V CB -0.522 31.045 31.823 -0.427 0.000 0.692 61 V HN 0.402 nan 8.190 nan 0.000 0.468 62 G N -0.219 108.441 108.800 -0.233 0.000 2.255 62 G HA2 -0.233 3.729 3.960 0.002 0.000 0.239 62 G HA3 -0.233 3.729 3.960 0.002 0.000 0.239 62 G C -0.163 174.617 174.900 -0.200 0.000 1.083 62 G CA -0.068 44.934 45.100 -0.163 0.000 0.826 62 G HN 0.612 nan 8.290 nan 0.000 0.493 63 H N 0.838 119.762 119.070 -0.244 0.000 2.948 63 H HA 0.423 4.981 4.556 0.002 0.000 0.351 63 H C 1.485 176.768 175.328 -0.075 0.000 1.079 63 H CA 1.301 57.221 56.048 -0.213 0.000 1.407 63 H CB 0.757 30.236 29.762 -0.471 0.000 1.373 63 H HN 0.571 nan 8.280 nan 0.000 0.605 64 S N 2.512 118.282 115.700 0.117 0.000 2.669 64 S HA 0.169 4.641 4.470 0.002 0.000 0.270 64 S C -1.726 172.941 174.600 0.111 0.000 1.225 64 S CA -1.287 56.965 58.200 0.087 0.000 0.991 64 S CB 1.539 64.779 63.200 0.067 0.000 0.987 64 S HN 0.406 nan 8.310 nan 0.000 0.552 65 P HA -0.044 nan 4.420 nan 0.000 0.218 65 P C 0.618 177.965 177.300 0.078 0.000 1.148 65 P CA 1.070 64.215 63.100 0.074 0.000 0.822 65 P CB -0.020 31.708 31.700 0.048 0.000 0.784 66 D N -0.953 119.494 120.400 0.078 0.000 2.178 66 D HA -0.078 4.563 4.640 0.002 0.000 0.202 66 D C 1.946 178.311 176.300 0.109 0.000 0.974 66 D CA 1.260 55.308 54.000 0.079 0.000 0.841 66 D CB -0.489 40.356 40.800 0.076 0.000 0.953 66 D HN 0.066 nan 8.370 nan 0.000 0.478 67 A N 0.975 123.886 122.820 0.153 0.000 1.898 67 A HA -0.139 4.182 4.320 0.002 0.000 0.216 67 A C 2.173 179.855 177.584 0.164 0.000 1.181 67 A CA 0.928 53.086 52.037 0.202 0.000 0.620 67 A CB -0.321 18.865 19.000 0.310 0.000 0.819 67 A HN 0.103 nan 8.150 nan 0.000 0.442 68 R N -0.773 119.834 120.500 0.180 0.000 2.096 68 R HA -0.129 4.213 4.340 0.002 0.000 0.235 68 R C 2.135 178.454 176.300 0.031 0.000 1.127 68 R CA 1.466 57.645 56.100 0.132 0.000 0.968 68 R CB -0.204 30.184 30.300 0.147 0.000 0.861 68 R HN 0.461 nan 8.270 nan 0.000 0.440 69 E N 0.842 121.064 120.200 0.036 0.000 2.072 69 E HA -0.128 4.224 4.350 0.002 0.000 0.190 69 E C 1.822 178.414 176.600 -0.014 0.000 0.982 69 E CA 1.035 57.439 56.400 0.006 0.000 0.803 69 E CB -0.078 29.630 29.700 0.014 0.000 0.755 69 E HN 0.164 nan 8.360 nan 0.000 0.453 70 M N -0.286 119.316 119.600 0.004 0.000 2.202 70 M HA -0.188 4.294 4.480 0.002 0.000 0.262 70 M C 1.873 178.141 176.300 -0.052 0.000 1.063 70 M CA 1.223 56.517 55.300 -0.010 0.000 1.097 70 M CB -0.086 32.545 32.600 0.051 0.000 1.382 70 M HN 0.187 nan 8.290 nan 0.000 0.413 71 L N 0.228 121.395 121.223 -0.093 0.000 2.081 71 L HA -0.299 4.042 4.340 0.002 0.000 0.212 71 L C 2.324 179.205 176.870 0.018 0.000 1.080 71 L CA 1.611 56.349 54.840 -0.169 0.000 0.754 71 L CB -0.465 41.339 42.059 -0.425 0.000 0.893 71 L HN 0.342 nan 8.230 nan 0.000 0.433 72 K N -0.203 120.202 120.400 0.009 0.000 2.074 72 K HA -0.282 4.039 4.320 0.002 0.000 0.209 72 K C 1.944 178.549 176.600 0.008 0.000 1.048 72 K CA 2.047 58.366 56.287 0.054 0.000 0.926 72 K CB -0.302 32.181 32.500 -0.027 0.000 0.713 72 K HN 0.557 nan 8.250 nan 0.000 0.444 73 Q N -0.263 119.420 119.800 -0.194 0.000 2.439 73 Q HA -0.166 4.176 4.340 0.002 0.000 0.211 73 Q C 0.764 176.531 176.000 -0.387 0.000 0.978 73 Q CA 1.381 56.981 55.803 -0.338 0.000 0.897 73 Q CB -0.158 28.259 28.738 -0.535 0.000 0.956 73 Q HN 0.442 nan 8.270 nan 0.000 0.483 74 Y N -0.803 119.547 120.300 0.083 0.000 2.457 74 Y HA 0.153 4.704 4.550 0.002 0.000 0.263 74 Y C 0.202 176.171 175.900 0.116 0.000 1.164 74 Y CA -1.228 56.925 58.100 0.089 0.000 1.274 74 Y CB -0.104 38.379 38.460 0.038 0.000 1.097 74 Y HN 0.147 nan 8.280 nan 0.000 0.523 75 Y N 2.633 122.991 120.300 0.096 0.000 2.620 75 Y HA 0.085 4.636 4.550 0.002 0.000 0.330 75 Y C 1.221 176.975 175.900 -0.243 0.000 1.186 75 Y CA -0.193 57.766 58.100 -0.234 0.000 1.467 75 Y CB 0.471 38.817 38.460 -0.191 0.000 1.262 75 Y HN 0.229 nan 8.280 nan 0.000 0.550 76 I N 2.136 122.094 120.570 -1.021 0.000 4.592 76 I HA 0.678 4.850 4.170 0.002 0.000 0.329 76 I C 0.614 176.264 176.117 -0.778 0.000 1.309 76 I CA 0.289 61.139 61.300 -0.750 0.000 1.243 76 I CB 0.726 38.329 38.000 -0.663 0.000 1.241 76 I HN 0.703 nan 8.210 nan 0.000 0.434 77 G N 0.487 108.550 108.800 -1.228 0.000 2.349 77 G HA2 0.309 4.270 3.960 0.002 0.000 0.294 77 G HA3 0.309 4.270 3.960 0.002 0.000 0.294 77 G C -2.356 172.320 174.900 -0.373 0.000 1.380 77 G CA -0.535 44.206 45.100 -0.598 0.000 0.811 77 G HN -0.025 nan 8.290 nan 0.000 0.519 78 D N -0.508 119.856 120.400 -0.060 0.000 2.268 78 D HA 0.517 5.158 4.640 0.002 0.000 0.249 78 D C 0.497 176.898 176.300 0.168 0.000 1.008 78 D CA -0.314 53.744 54.000 0.097 0.000 0.939 78 D CB 2.110 42.995 40.800 0.142 0.000 1.170 78 D HN 0.218 nan 8.370 nan 0.000 0.468 79 V N 1.510 121.521 119.914 0.160 0.000 2.655 79 V HA -0.049 4.073 4.120 0.002 0.000 0.300 79 V C 0.518 176.728 176.094 0.193 0.000 1.044 79 V CA 0.110 62.520 62.300 0.182 0.000 1.095 79 V CB 0.244 32.148 31.823 0.135 0.000 0.952 79 V HN 0.515 nan 8.190 nan 0.000 0.485 80 H N 7.593 126.725 119.070 0.104 0.000 3.001 80 H HA 0.068 4.626 4.556 0.002 0.000 0.334 80 H C -1.640 173.622 175.328 -0.109 0.000 1.034 80 H CA -0.754 55.252 56.048 -0.070 0.000 1.420 80 H CB 1.090 30.797 29.762 -0.091 0.000 1.405 80 H HN 0.417 nan 8.280 nan 0.000 0.593 81 P HA -0.186 nan 4.420 nan 0.000 0.217 81 P C 0.424 177.728 177.300 0.006 0.000 1.148 81 P CA 1.830 64.824 63.100 -0.176 0.000 0.828 81 P CB 0.152 31.678 31.700 -0.291 0.000 0.783 82 N N -1.027 117.789 118.700 0.195 0.000 2.364 82 N HA -0.110 4.631 4.740 0.002 0.000 0.183 82 N C 0.607 176.165 175.510 0.080 0.000 1.022 82 N CA 0.567 53.696 53.050 0.130 0.000 0.883 82 N CB -0.279 38.268 38.487 0.101 0.000 0.965 82 N HN 0.160 nan 8.380 nan 0.000 0.438 83 D N 0.419 120.879 120.400 0.100 0.000 2.388 83 D HA 0.140 4.781 4.640 0.002 0.000 0.221 83 D C -0.229 176.108 176.300 0.063 0.000 1.133 83 D CA 0.153 54.197 54.000 0.072 0.000 0.831 83 D CB 0.497 41.349 40.800 0.087 0.000 0.962 83 D HN 0.214 nan 8.370 nan 0.000 0.502 84 L N 1.112 122.366 121.223 0.053 0.000 2.289 84 L HA 0.294 4.635 4.340 0.002 0.000 0.285 84 L C 0.811 177.704 176.870 0.038 0.000 1.049 84 L CA -0.578 54.291 54.840 0.047 0.000 0.804 84 L CB 1.634 43.716 42.059 0.040 0.000 1.195 84 L HN -0.392 nan 8.230 nan 0.000 0.428 85 K N 3.108 123.532 120.400 0.040 0.000 2.138 85 K HA 0.359 4.681 4.320 0.002 0.000 0.251 85 K C -2.092 174.527 176.600 0.031 0.000 1.015 85 K CA -1.483 54.824 56.287 0.034 0.000 0.917 85 K CB 0.217 32.738 32.500 0.035 0.000 1.021 85 K HN 0.403 nan 8.250 nan 0.000 0.485 86 P HA 0.036 nan 4.420 nan 0.000 0.269 86 P C -0.427 176.890 177.300 0.028 0.000 1.215 86 P CA -0.142 62.972 63.100 0.024 0.000 0.780 86 P CB 0.558 32.270 31.700 0.019 0.000 0.898 87 K N 0.000 120.417 120.400 0.028 0.000 2.780 87 K HA 0.000 4.321 4.320 0.002 0.000 0.191 87 K CA 0.000 56.306 56.287 0.032 0.000 0.838 87 K CB 0.000 32.517 32.500 0.028 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543