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 3d5a_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 -0.008 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 1.016 121.407 120.400 -0.016 0.000 2.163 3 K HA 0.143 4.463 4.320 0.000 0.000 0.267 3 K C 0.395 176.994 176.600 -0.002 0.000 1.098 3 K CA -0.042 56.230 56.287 -0.025 0.000 1.062 3 K CB -0.159 32.321 32.500 -0.033 0.000 1.033 3 K HN 0.185 nan 8.250 nan 0.000 0.396 4 K N 1.941 122.351 120.400 0.016 0.000 2.569 4 K HA -0.060 4.260 4.320 0.000 0.000 0.280 4 K C -0.755 175.893 176.600 0.079 0.000 0.984 4 K CA 0.385 56.704 56.287 0.054 0.000 1.064 4 K CB 0.428 32.987 32.500 0.097 0.000 0.866 4 K HN 0.191 nan 8.250 nan 0.000 0.492 5 V N 6.338 126.279 119.914 0.045 0.000 2.656 5 V HA 0.457 4.577 4.120 0.000 0.000 0.307 5 V C -0.550 175.531 176.094 -0.022 0.000 1.051 5 V CA -0.900 61.417 62.300 0.028 0.000 0.893 5 V CB 1.513 33.343 31.823 0.011 0.000 0.999 5 V HN 0.618 nan 8.190 nan 0.000 0.426 6 L N 3.354 124.533 121.223 -0.073 0.000 2.362 6 L HA 0.682 5.022 4.340 0.000 0.000 0.271 6 L C 0.114 176.907 176.870 -0.128 0.000 1.002 6 L CA -0.629 54.125 54.840 -0.144 0.000 0.818 6 L CB 2.470 44.342 42.059 -0.313 0.000 1.298 6 L HN 0.743 nan 8.230 nan 0.000 0.420 7 T N -1.009 113.484 114.554 -0.101 0.000 3.016 7 T HA 0.636 4.986 4.350 0.000 0.000 0.335 7 T C 0.159 174.807 174.700 -0.086 0.000 1.176 7 T CA -0.561 61.491 62.100 -0.079 0.000 0.987 7 T CB 0.854 69.695 68.868 -0.045 0.000 1.073 7 T HN 0.746 nan 8.240 nan 0.000 0.547 8 G N 1.391 110.126 108.800 -0.108 0.000 3.013 8 G HA2 0.745 4.705 3.960 0.000 0.000 0.278 8 G HA3 0.745 4.705 3.960 0.000 0.000 0.278 8 G C -0.633 174.222 174.900 -0.074 0.000 1.353 8 G CA -0.742 44.300 45.100 -0.096 0.000 1.043 8 G HN 1.183 nan 8.290 nan 0.000 0.523 9 V N -1.905 117.971 119.914 -0.063 0.000 2.555 9 V HA 0.677 4.797 4.120 0.000 0.000 0.302 9 V C 0.027 176.078 176.094 -0.071 0.000 1.038 9 V CA -1.081 61.187 62.300 -0.053 0.000 0.887 9 V CB 1.382 33.184 31.823 -0.035 0.000 0.991 9 V HN 0.534 nan 8.190 nan 0.000 0.434 10 V N 4.601 124.479 119.914 -0.059 0.000 2.450 10 V HA 0.075 4.195 4.120 0.000 0.000 0.281 10 V C 1.022 177.060 176.094 -0.093 0.000 1.019 10 V CA 0.977 63.238 62.300 -0.065 0.000 1.062 10 V CB 1.115 32.923 31.823 -0.024 0.000 0.979 10 V HN 0.892 nan 8.190 nan 0.000 0.477 11 V N 4.262 124.082 119.914 -0.158 0.000 3.477 11 V HA 0.396 4.516 4.120 0.000 0.000 0.297 11 V C 0.530 176.475 176.094 -0.248 0.000 1.433 11 V CA 0.930 63.066 62.300 -0.274 0.000 1.052 11 V CB 0.943 32.438 31.823 -0.548 0.000 0.895 11 V HN 0.841 nan 8.190 nan 0.000 0.438 12 S N 1.108 116.724 115.700 -0.141 0.000 2.605 12 S HA 0.368 4.838 4.470 0.000 0.000 0.279 12 S C -1.156 173.424 174.600 -0.032 0.000 1.166 12 S CA -0.102 58.052 58.200 -0.076 0.000 0.975 12 S CB 1.420 64.575 63.200 -0.075 0.000 1.111 12 S HN 0.549 nan 8.310 nan 0.000 0.465 13 D N 3.172 123.566 120.400 -0.010 0.000 2.804 13 D HA 0.253 4.893 4.640 0.000 0.000 0.308 13 D C 0.042 176.348 176.300 0.010 0.000 1.371 13 D CA -0.465 53.538 54.000 0.005 0.000 0.823 13 D CB 0.321 41.128 40.800 0.012 0.000 1.126 13 D HN 0.321 nan 8.370 nan 0.000 0.467 14 K N -0.044 120.363 120.400 0.012 0.000 2.446 14 K HA 0.342 4.662 4.320 0.000 0.000 0.203 14 K C 0.460 177.070 176.600 0.018 0.000 1.027 14 K CA 0.181 56.478 56.287 0.017 0.000 1.166 14 K CB 0.570 33.083 32.500 0.022 0.000 0.869 14 K HN 0.224 nan 8.250 nan 0.000 0.504 15 M N 0.159 119.770 119.600 0.017 0.000 2.821 15 M HA 0.287 4.767 4.480 0.000 0.000 0.304 15 M C -0.640 175.670 176.300 0.017 0.000 1.233 15 M CA -0.820 54.491 55.300 0.020 0.000 0.851 15 M CB 1.956 34.570 32.600 0.025 0.000 1.723 15 M HN -0.073 nan 8.290 nan 0.000 0.493 16 Q N 1.191 121.003 119.800 0.020 0.000 2.337 16 Q HA 0.215 4.555 4.340 0.000 0.000 0.255 16 Q C -0.559 175.448 176.000 0.011 0.000 0.997 16 Q CA -0.075 55.737 55.803 0.015 0.000 0.925 16 Q CB 0.486 29.236 28.738 0.020 0.000 1.212 16 Q HN 0.517 nan 8.270 nan 0.000 0.436 17 K N -0.171 120.221 120.400 -0.013 0.000 3.274 17 K HA -0.175 4.145 4.320 0.000 0.000 0.305 17 K C -0.608 175.953 176.600 -0.065 0.000 1.225 17 K CA 1.031 57.277 56.287 -0.068 0.000 0.904 17 K CB -1.557 30.892 32.500 -0.086 0.000 1.227 17 K HN 0.568 nan 8.250 nan 0.000 0.453 18 T N 0.388 114.941 114.554 -0.002 0.000 2.876 18 T HA 0.597 4.947 4.350 0.000 0.000 0.289 18 T C -0.490 174.222 174.700 0.021 0.000 1.014 18 T CA -0.566 61.551 62.100 0.029 0.000 0.986 18 T CB 2.453 71.355 68.868 0.056 0.000 1.021 18 T HN 0.188 nan 8.240 nan 0.000 0.458 19 V N -0.209 119.717 119.914 0.021 0.000 2.733 19 V HA 0.720 4.840 4.120 0.000 0.000 0.306 19 V C -0.231 175.860 176.094 -0.004 0.000 1.084 19 V CA -0.866 61.438 62.300 0.005 0.000 0.905 19 V CB 1.495 33.320 31.823 0.003 0.000 1.010 19 V HN 0.833 nan 8.190 nan 0.000 0.424 20 T N 3.769 118.311 114.554 -0.020 0.000 2.897 20 T HA 0.675 5.025 4.350 0.000 0.000 0.294 20 T C -0.217 174.447 174.700 -0.060 0.000 1.004 20 T CA -0.272 61.808 62.100 -0.032 0.000 1.106 20 T CB 1.477 70.312 68.868 -0.054 0.000 0.949 20 T HN 0.832 nan 8.240 nan 0.000 0.520 21 V N 3.564 123.455 119.914 -0.039 0.000 2.733 21 V HA 0.409 4.529 4.120 0.000 0.000 0.306 21 V C -0.686 175.396 176.094 -0.020 0.000 1.084 21 V CA -0.964 61.300 62.300 -0.059 0.000 0.905 21 V CB 1.994 33.767 31.823 -0.084 0.000 1.010 21 V HN 0.679 nan 8.190 nan 0.000 0.424 22 L N 6.415 127.610 121.223 -0.047 0.000 2.357 22 L HA 0.837 5.177 4.340 0.000 0.000 0.273 22 L C -0.330 176.534 176.870 -0.010 0.000 1.080 22 L CA -0.004 54.839 54.840 0.004 0.000 0.803 22 L CB 1.788 43.846 42.059 -0.002 0.000 1.174 22 L HN 0.601 nan 8.230 nan 0.000 0.443 23 V N 1.142 121.069 119.914 0.022 0.000 2.532 23 V HA 0.561 4.681 4.120 0.000 0.000 0.294 23 V C -0.549 175.562 176.094 0.028 0.000 1.036 23 V CA -0.738 61.547 62.300 -0.024 0.000 0.876 23 V CB 1.146 32.885 31.823 -0.140 0.000 1.012 23 V HN 0.810 nan 8.190 nan 0.000 0.432 24 E N 4.451 124.667 120.200 0.026 0.000 2.167 24 E HA 0.570 4.920 4.350 0.000 0.000 0.284 24 E C -0.289 176.344 176.600 0.055 0.000 1.016 24 E CA -0.591 55.839 56.400 0.050 0.000 0.817 24 E CB 1.458 31.183 29.700 0.042 0.000 1.080 24 E HN 0.874 nan 8.360 nan 0.000 0.397 25 R N 2.155 122.711 120.500 0.093 0.000 2.439 25 R HA 0.261 4.601 4.340 0.000 0.000 0.310 25 R C -0.647 175.770 176.300 0.196 0.000 0.955 25 R CA -0.874 55.302 56.100 0.126 0.000 0.853 25 R CB 1.092 31.468 30.300 0.127 0.000 1.171 25 R HN 0.360 nan 8.270 nan 0.000 0.449 26 Q N 3.259 123.154 119.800 0.160 0.000 2.226 26 Q HA 0.646 4.986 4.340 0.000 0.000 0.256 26 Q C -0.831 175.316 176.000 0.247 0.000 0.962 26 Q CA -0.945 54.928 55.803 0.117 0.000 0.887 26 Q CB 1.852 30.610 28.738 0.033 0.000 1.282 26 Q HN 0.705 nan 8.270 nan 0.000 0.449 27 F N -3.247 116.719 119.950 0.027 0.000 2.744 27 F HA 0.574 5.101 4.527 0.000 0.000 0.311 27 F C -3.222 172.603 175.800 0.040 0.000 1.144 27 F CA -2.800 55.215 58.000 0.025 0.000 0.938 27 F CB 0.469 39.477 39.000 0.014 0.000 1.292 27 F HN 0.282 nan 8.300 nan 0.000 0.444 28 P HA 0.057 nan 4.420 nan 0.000 0.268 28 P C -0.605 176.785 177.300 0.150 0.000 1.204 28 P CA 0.305 63.473 63.100 0.113 0.000 0.768 28 P CB 0.242 32.026 31.700 0.140 0.000 0.842 29 H N 6.714 125.780 119.070 -0.006 0.000 2.964 29 H HA 0.004 4.560 4.556 0.000 0.000 0.328 29 H C -1.138 174.239 175.328 0.081 0.000 1.030 29 H CA -1.127 54.946 56.048 0.041 0.000 1.445 29 H CB 0.560 30.368 29.762 0.076 0.000 1.449 29 H HN 0.315 nan 8.280 nan 0.000 0.581 30 P HA -0.189 nan 4.420 nan 0.000 0.218 30 P C 1.210 178.554 177.300 0.073 0.000 1.146 30 P CA 0.991 64.094 63.100 0.004 0.000 0.813 30 P CB 0.481 32.118 31.700 -0.106 0.000 0.778 31 L N -3.428 117.961 121.223 0.278 0.000 2.694 31 L HA 0.265 4.605 4.340 0.000 0.000 0.228 31 L C 1.787 178.481 176.870 -0.293 0.000 1.048 31 L CA 0.801 55.562 54.840 -0.132 0.000 0.887 31 L CB -0.403 41.368 42.059 -0.480 0.000 1.265 31 L HN -0.269 nan 8.230 nan 0.000 0.492 32 Y N -0.292 120.050 120.300 0.071 0.000 2.467 32 Y HA 0.473 5.023 4.550 0.000 0.000 0.250 32 Y C 1.790 177.673 175.900 -0.027 0.000 1.155 32 Y CA 0.110 58.116 58.100 -0.158 0.000 1.249 32 Y CB 0.328 38.495 38.460 -0.489 0.000 1.146 32 Y HN 0.198 nan 8.280 nan 0.000 0.524 33 G N 1.536 110.452 108.800 0.193 0.000 2.200 33 G HA2 -0.395 3.565 3.960 0.000 0.000 0.267 33 G HA3 -0.395 3.565 3.960 0.000 0.000 0.267 33 G C 0.390 175.350 174.900 0.100 0.000 0.993 33 G CA 0.683 45.865 45.100 0.136 0.000 0.701 33 G HN 0.407 nan 8.290 nan 0.000 0.524 34 K N 0.266 120.729 120.400 0.104 0.000 2.270 34 K HA 0.435 4.755 4.320 0.000 0.000 0.276 34 K C 0.829 177.429 176.600 0.000 0.000 1.023 34 K CA -0.586 55.725 56.287 0.039 0.000 0.955 34 K CB 0.713 33.220 32.500 0.011 0.000 0.975 34 K HN 0.031 nan 8.250 nan 0.000 0.471 35 V N 7.252 127.152 119.914 -0.022 0.000 2.180 35 V HA 0.031 4.151 4.120 0.000 0.000 0.238 35 V C 0.654 176.682 176.094 -0.111 0.000 1.337 35 V CA -0.110 62.155 62.300 -0.058 0.000 1.338 35 V CB -1.743 30.067 31.823 -0.022 0.000 1.431 35 V HN 0.581 nan 8.190 nan 0.000 0.498 36 I N 0.484 120.921 120.570 -0.222 0.000 2.823 36 I HA 0.518 4.688 4.170 0.000 0.000 0.290 36 I C 0.020 175.981 176.117 -0.260 0.000 1.091 36 I CA -0.414 60.743 61.300 -0.239 0.000 1.365 36 I CB 0.831 38.654 38.000 -0.295 0.000 1.427 36 I HN 0.379 nan 8.210 nan 0.000 0.583 37 K N 4.206 124.528 120.400 -0.131 0.000 2.545 37 K HA 0.563 4.883 4.320 0.000 0.000 0.252 37 K C -1.104 175.500 176.600 0.007 0.000 0.948 37 K CA -0.686 55.573 56.287 -0.047 0.000 0.827 37 K CB 1.515 34.008 32.500 -0.012 0.000 1.128 37 K HN 0.730 nan 8.250 nan 0.000 0.429 38 R N 0.482 121.025 120.500 0.072 0.000 2.950 38 R HA 0.560 4.900 4.340 0.000 0.000 0.253 38 R C -0.951 175.421 176.300 0.120 0.000 1.168 38 R CA -0.462 55.701 56.100 0.105 0.000 1.014 38 R CB 1.893 32.281 30.300 0.146 0.000 1.228 38 R HN 0.851 nan 8.270 nan 0.000 0.487 39 S N -1.177 114.592 115.700 0.116 0.000 2.727 39 S HA 0.683 5.153 4.470 0.000 0.000 0.278 39 S C -1.533 173.140 174.600 0.121 0.000 1.186 39 S CA -0.916 57.355 58.200 0.118 0.000 0.836 39 S CB 2.029 65.292 63.200 0.106 0.000 1.186 39 S HN 0.465 nan 8.310 nan 0.000 0.499 40 K N -0.099 120.390 120.400 0.147 0.000 2.597 40 K HA 0.391 4.711 4.320 0.000 0.000 0.282 40 K C -1.913 174.774 176.600 0.145 0.000 0.975 40 K CA -0.668 55.685 56.287 0.110 0.000 0.867 40 K CB 1.861 34.403 32.500 0.071 0.000 1.465 40 K HN 0.735 nan 8.250 nan 0.000 0.417 41 K N 2.276 122.685 120.400 0.015 0.000 2.156 41 K HA 0.338 4.658 4.320 0.000 0.000 0.271 41 K C -1.212 175.320 176.600 -0.114 0.000 0.995 41 K CA -0.620 55.687 56.287 0.033 0.000 0.890 41 K CB 0.930 33.442 32.500 0.021 0.000 1.073 41 K HN 0.330 nan 8.250 nan 0.000 0.454 42 Y N 1.195 121.420 120.300 -0.124 0.000 2.485 42 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 42 Y C -0.526 175.312 175.900 -0.102 0.000 0.998 42 Y CA -1.151 56.847 58.100 -0.170 0.000 1.059 42 Y CB 1.291 39.539 38.460 -0.353 0.000 1.234 42 Y HN 0.280 nan 8.280 nan 0.000 0.461 43 L N 2.923 124.196 121.223 0.083 0.000 2.262 43 L HA 0.716 5.056 4.340 0.000 0.000 0.288 43 L C 0.190 177.143 176.870 0.138 0.000 1.035 43 L CA -0.390 54.501 54.840 0.084 0.000 0.820 43 L CB 0.745 42.846 42.059 0.069 0.000 1.204 43 L HN 0.762 nan 8.230 nan 0.000 0.424 44 A N 2.065 124.946 122.820 0.102 0.000 2.269 44 A HA 0.610 4.930 4.320 0.000 0.000 0.319 44 A C -0.921 176.750 177.584 0.145 0.000 1.110 44 A CA -0.403 51.709 52.037 0.124 0.000 0.847 44 A CB 0.426 19.444 19.000 0.029 0.000 1.161 44 A HN 0.747 nan 8.150 nan 0.000 0.497 45 H N 0.301 119.404 119.070 0.056 0.000 2.581 45 H HA 0.491 5.047 4.556 0.000 0.000 0.308 45 H C -1.494 173.867 175.328 0.054 0.000 1.040 45 H CA -0.268 55.812 56.048 0.052 0.000 1.231 45 H CB 0.879 30.671 29.762 0.050 0.000 1.396 45 H HN 0.488 nan 8.280 nan 0.000 0.467 46 D N 7.084 127.318 120.400 -0.277 0.000 2.434 46 D HA 0.183 4.823 4.640 0.000 0.000 0.275 46 D C -1.836 174.316 176.300 -0.247 0.000 1.172 46 D CA -2.503 51.411 54.000 -0.142 0.000 0.916 46 D CB 1.303 42.140 40.800 0.061 0.000 1.041 46 D HN 0.395 nan 8.370 nan 0.000 0.501 47 P HA -0.120 nan 4.420 nan 0.000 0.223 47 P C 0.564 177.820 177.300 -0.074 0.000 1.144 47 P CA 0.944 63.917 63.100 -0.212 0.000 0.783 47 P CB 0.586 32.242 31.700 -0.074 0.000 0.771 48 E N -0.399 119.777 120.200 -0.040 0.000 2.364 48 E HA -0.008 4.342 4.350 0.000 0.000 0.196 48 E C 0.427 177.009 176.600 -0.031 0.000 0.990 48 E CA -0.072 56.311 56.400 -0.028 0.000 0.886 48 E CB -0.060 29.621 29.700 -0.032 0.000 0.866 48 E HN 0.203 nan 8.360 nan 0.000 0.493 49 E N -0.165 120.030 120.200 -0.008 0.000 3.673 49 E HA -0.311 4.039 4.350 0.000 0.000 0.309 49 E C 1.145 177.738 176.600 -0.012 0.000 0.819 49 E CA 1.100 57.504 56.400 0.006 0.000 1.111 49 E CB -1.200 28.494 29.700 -0.011 0.000 1.561 49 E HN 0.363 nan 8.360 nan 0.000 0.450 50 K N 0.146 120.495 120.400 -0.084 0.000 2.211 50 K HA -0.122 4.198 4.320 0.000 0.000 0.203 50 K C 0.378 176.826 176.600 -0.253 0.000 1.050 50 K CA 1.166 57.325 56.287 -0.213 0.000 0.945 50 K CB -0.180 32.111 32.500 -0.347 0.000 0.732 50 K HN 0.155 nan 8.250 nan 0.000 0.451 51 Y N 3.554 123.841 120.300 -0.022 0.000 2.393 51 Y HA 0.093 4.643 4.550 0.000 0.000 0.338 51 Y C 0.723 176.611 175.900 -0.020 0.000 1.029 51 Y CA -0.818 57.270 58.100 -0.019 0.000 1.239 51 Y CB 0.735 39.184 38.460 -0.019 0.000 1.170 51 Y HN 0.039 nan 8.280 nan 0.000 0.515 52 K N 2.567 123.027 120.400 0.100 0.000 2.502 52 K HA 0.465 4.785 4.320 0.000 0.000 0.252 52 K C -0.693 175.935 176.600 0.048 0.000 1.043 52 K CA -0.964 55.355 56.287 0.053 0.000 0.999 52 K CB 0.709 33.222 32.500 0.021 0.000 1.343 52 K HN 0.540 nan 8.250 nan 0.000 0.513 53 L N 0.480 121.716 121.223 0.023 0.000 2.483 53 L HA 0.195 4.535 4.340 0.000 0.000 0.276 53 L C 1.190 178.065 176.870 0.008 0.000 1.213 53 L CA 2.264 57.109 54.840 0.008 0.000 0.843 53 L CB -0.198 41.863 42.059 0.003 0.000 1.107 53 L HN 1.023 nan 8.230 nan 0.000 0.487 54 G N 2.242 111.039 108.800 -0.006 0.000 2.196 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.268 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.268 54 G C 0.168 175.072 174.900 0.008 0.000 0.975 54 G CA 0.457 45.555 45.100 -0.003 0.000 0.648 54 G HN 0.718 nan 8.290 nan 0.000 0.538 55 D N 0.888 121.302 120.400 0.023 0.000 2.342 55 D HA 0.411 5.051 4.640 0.000 0.000 0.260 55 D C 0.840 177.157 176.300 0.028 0.000 1.278 55 D CA -0.099 53.929 54.000 0.047 0.000 0.910 55 D CB 1.179 42.042 40.800 0.105 0.000 1.079 55 D HN 0.201 nan 8.370 nan 0.000 0.496 56 V N 3.949 123.874 119.914 0.017 0.000 2.458 56 V HA 0.156 4.276 4.120 0.000 0.000 0.287 56 V C 0.846 176.940 176.094 -0.000 0.000 1.009 56 V CA 0.026 62.325 62.300 -0.002 0.000 1.091 56 V CB 0.115 31.938 31.823 -0.000 0.000 0.960 56 V HN 0.365 nan 8.190 nan 0.000 0.476 57 V N 2.345 122.233 119.914 -0.043 0.000 3.133 57 V HA 0.752 4.872 4.120 0.000 0.000 0.311 57 V C -0.642 175.395 176.094 -0.096 0.000 1.261 57 V CA -1.044 61.211 62.300 -0.075 0.000 1.068 57 V CB 2.366 34.068 31.823 -0.201 0.000 1.097 57 V HN 0.710 nan 8.190 nan 0.000 0.457 58 E N 0.347 120.484 120.200 -0.105 0.000 2.207 58 E HA 0.747 5.097 4.350 0.000 0.000 0.270 58 E C -1.688 174.852 176.600 -0.100 0.000 0.927 58 E CA -0.685 55.662 56.400 -0.087 0.000 0.799 58 E CB 2.358 32.030 29.700 -0.045 0.000 1.172 58 E HN 0.594 nan 8.360 nan 0.000 0.404 59 I N 2.239 122.763 120.570 -0.076 0.000 2.582 59 I HA 0.406 4.576 4.170 0.000 0.000 0.292 59 I C -0.697 175.486 176.117 0.109 0.000 1.066 59 I CA -0.482 60.813 61.300 -0.009 0.000 1.053 59 I CB 1.787 39.740 38.000 -0.080 0.000 1.241 59 I HN 0.466 nan 8.210 nan 0.000 0.421 60 I N 3.991 124.668 120.570 0.177 0.000 2.474 60 I HA 0.373 4.543 4.170 0.000 0.000 0.294 60 I C 0.156 176.296 176.117 0.038 0.000 1.005 60 I CA -0.605 60.776 61.300 0.134 0.000 1.113 60 I CB 1.565 39.585 38.000 0.034 0.000 1.289 60 I HN 0.732 nan 8.210 nan 0.000 0.436 61 E N 5.406 125.523 120.200 -0.138 0.000 2.614 61 E HA 0.058 4.408 4.350 0.000 0.000 0.245 61 E C -1.042 175.299 176.600 -0.431 0.000 1.039 61 E CA 0.378 56.367 56.400 -0.685 0.000 0.948 61 E CB 0.469 29.964 29.700 -0.342 0.000 0.937 61 E HN 0.616 nan 8.360 nan 0.000 0.498 62 S N 3.624 119.027 115.700 -0.495 0.000 2.810 62 S HA 0.388 4.858 4.470 0.000 0.000 0.315 62 S C -0.508 173.965 174.600 -0.211 0.000 1.138 62 S CA -0.945 57.109 58.200 -0.243 0.000 0.889 62 S CB 1.266 64.384 63.200 -0.137 0.000 1.236 62 S HN 0.611 nan 8.310 nan 0.000 0.548 63 R N 1.476 121.894 120.500 -0.137 0.000 2.585 63 R HA 0.104 4.444 4.340 0.000 0.000 0.275 63 R C -2.641 173.592 176.300 -0.112 0.000 1.018 63 R CA -0.972 55.061 56.100 -0.113 0.000 1.072 63 R CB -0.288 29.958 30.300 -0.091 0.000 0.953 63 R HN 0.206 nan 8.270 nan 0.000 0.419 64 P HA -0.089 nan 4.420 nan 0.000 0.258 64 P C 0.238 177.494 177.300 -0.073 0.000 1.187 64 P CA 0.166 63.227 63.100 -0.066 0.000 0.767 64 P CB 0.300 31.972 31.700 -0.048 0.000 0.770 65 I N 1.230 121.758 120.570 -0.070 0.000 2.522 65 I HA 0.003 4.173 4.170 0.000 0.000 0.240 65 I C 1.392 177.484 176.117 -0.040 0.000 1.078 65 I CA 1.339 62.579 61.300 -0.100 0.000 1.422 65 I CB -1.210 36.709 38.000 -0.135 0.000 1.188 65 I HN 0.354 nan 8.210 nan 0.000 0.442 66 S N -0.305 115.393 115.700 -0.002 0.000 2.851 66 S HA 0.361 4.831 4.470 0.000 0.000 0.317 66 S C 0.804 175.414 174.600 0.016 0.000 1.144 66 S CA -0.602 57.605 58.200 0.012 0.000 0.862 66 S CB 2.534 65.753 63.200 0.031 0.000 1.259 66 S HN 0.123 nan 8.310 nan 0.000 0.564 67 K N 0.775 121.185 120.400 0.016 0.000 1.975 67 K HA -0.142 4.178 4.320 0.000 0.000 0.230 67 K C 1.227 177.839 176.600 0.020 0.000 1.044 67 K CA 1.633 57.928 56.287 0.014 0.000 1.022 67 K CB -0.337 32.170 32.500 0.012 0.000 0.739 67 K HN 0.605 nan 8.250 nan 0.000 0.446 68 R N 1.068 121.583 120.500 0.024 0.000 4.518 68 R HA 0.085 4.426 4.340 0.000 0.000 0.243 68 R C -1.117 175.215 176.300 0.054 0.000 1.720 68 R CA 0.038 56.154 56.100 0.026 0.000 1.526 68 R CB -0.116 30.189 30.300 0.007 0.000 1.425 68 R HN 0.085 nan 8.270 nan 0.000 0.787 69 K N 1.238 121.683 120.400 0.075 0.000 2.690 69 K HA 0.217 4.537 4.320 0.000 0.000 0.264 69 K C -0.929 175.737 176.600 0.111 0.000 1.040 69 K CA -0.597 55.760 56.287 0.116 0.000 0.946 69 K CB 0.930 33.487 32.500 0.094 0.000 1.268 69 K HN 0.142 nan 8.250 nan 0.000 0.473 70 R N 2.858 123.477 120.500 0.199 0.000 2.661 70 R HA 0.347 4.687 4.340 0.000 0.000 0.429 70 R C -1.468 174.752 176.300 -0.134 0.000 1.044 70 R CA -0.094 56.025 56.100 0.033 0.000 1.065 70 R CB 0.401 30.683 30.300 -0.031 0.000 1.377 70 R HN 0.306 nan 8.270 nan 0.000 0.600 71 F N -0.823 119.159 119.950 0.052 0.000 2.613 71 F HA 0.585 5.112 4.527 0.000 0.000 0.310 71 F C 0.090 175.922 175.800 0.054 0.000 1.085 71 F CA -0.879 57.152 58.000 0.052 0.000 0.945 71 F CB 1.913 40.963 39.000 0.083 0.000 1.298 71 F HN -0.283 nan 8.300 nan 0.000 0.455 72 R N 0.801 121.426 120.500 0.210 0.000 2.795 72 R HA 0.746 5.086 4.340 0.000 0.000 0.275 72 R C -1.269 175.074 176.300 0.073 0.000 0.981 72 R CA -1.142 55.048 56.100 0.149 0.000 0.917 72 R CB 2.373 32.745 30.300 0.119 0.000 1.202 72 R HN 0.355 nan 8.270 nan 0.000 0.469 73 V N 1.976 121.883 119.914 -0.012 0.000 3.503 73 V HA 0.056 4.176 4.120 0.000 0.000 0.300 73 V C 0.780 176.809 176.094 -0.107 0.000 1.099 73 V CA -0.102 62.085 62.300 -0.188 0.000 1.117 73 V CB 0.603 32.119 31.823 -0.511 0.000 1.122 73 V HN 0.622 nan 8.190 nan 0.000 0.476 74 L N 0.311 121.439 121.223 -0.157 0.000 3.147 74 L HA 0.454 4.794 4.340 0.000 0.000 0.166 74 L C 0.330 177.239 176.870 0.065 0.000 1.146 74 L CA 0.754 55.582 54.840 -0.021 0.000 0.858 74 L CB 0.666 42.714 42.059 -0.019 0.000 1.500 74 L HN 1.011 nan 8.230 nan 0.000 0.547 75 R N -0.418 120.111 120.500 0.049 0.000 2.690 75 R HA 0.443 4.783 4.340 0.000 0.000 0.269 75 R C -1.460 174.951 176.300 0.184 0.000 1.037 75 R CA -0.769 55.444 56.100 0.188 0.000 0.877 75 R CB 1.355 31.721 30.300 0.110 0.000 1.255 75 R HN 0.001 nan 8.270 nan 0.000 0.467 76 L N 1.587 122.969 121.223 0.264 0.000 2.439 76 L HA 0.253 4.593 4.340 0.000 0.000 0.269 76 L C -0.001 176.919 176.870 0.084 0.000 1.179 76 L CA 0.298 55.247 54.840 0.181 0.000 0.828 76 L CB 1.718 43.869 42.059 0.152 0.000 1.106 76 L HN 0.699 nan 8.230 nan 0.000 0.467 77 V N 1.934 121.882 119.914 0.055 0.000 3.307 77 V HA 0.274 4.394 4.120 0.000 0.000 0.244 77 V C -0.236 175.873 176.094 0.026 0.000 1.196 77 V CA 0.720 63.038 62.300 0.030 0.000 1.132 77 V CB -0.324 31.508 31.823 0.015 0.000 0.875 77 V HN 0.935 nan 8.190 nan 0.000 0.468 78 E N -1.499 118.719 120.200 0.029 0.000 2.431 78 E HA 0.289 4.639 4.350 0.000 0.000 0.287 78 E C -0.018 176.597 176.600 0.025 0.000 1.032 78 E CA 0.221 56.635 56.400 0.022 0.000 0.839 78 E CB 1.323 31.032 29.700 0.015 0.000 1.218 78 E HN -0.180 nan 8.360 nan 0.000 0.424 79 S N 2.182 117.894 115.700 0.020 0.000 2.311 79 S HA 0.118 4.588 4.470 0.000 0.000 0.209 79 S C 1.119 175.729 174.600 0.015 0.000 1.029 79 S CA 0.995 59.207 58.200 0.019 0.000 0.968 79 S CB -0.657 62.549 63.200 0.011 0.000 0.946 79 S HN 0.685 nan 8.310 nan 0.000 0.450 80 G N 1.436 110.243 108.800 0.011 0.000 2.367 80 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 80 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 80 G C 0.124 175.030 174.900 0.010 0.000 1.140 80 G CA -0.255 44.850 45.100 0.009 0.000 1.088 80 G HN 0.437 nan 8.290 nan 0.000 0.431 81 R N 2.869 123.375 120.500 0.010 0.000 2.521 81 R HA 0.040 4.380 4.340 0.000 0.000 0.436 81 R C 1.132 177.439 176.300 0.011 0.000 0.917 81 R CA -0.521 55.584 56.100 0.010 0.000 1.080 81 R CB 0.187 30.492 30.300 0.008 0.000 1.530 81 R HN 0.487 nan 8.270 nan 0.000 0.596 82 M N 1.088 120.696 119.600 0.012 0.000 2.279 82 M HA -0.136 4.344 4.480 0.000 0.000 0.264 82 M C 1.608 177.921 176.300 0.021 0.000 1.062 82 M CA 1.616 56.926 55.300 0.016 0.000 1.099 82 M CB -0.812 31.797 32.600 0.015 0.000 1.394 82 M HN 0.142 nan 8.290 nan 0.000 0.426 83 D N 0.445 120.855 120.400 0.017 0.000 2.149 83 D HA -0.202 4.438 4.640 0.000 0.000 0.198 83 D C 2.067 178.382 176.300 0.025 0.000 0.990 83 D CA 1.339 55.350 54.000 0.018 0.000 0.839 83 D CB -0.933 39.875 40.800 0.013 0.000 0.948 83 D HN 0.378 nan 8.370 nan 0.000 0.460 84 L N 0.350 121.587 121.223 0.024 0.000 2.056 84 L HA -0.113 4.227 4.340 0.000 0.000 0.207 84 L C 2.873 179.776 176.870 0.054 0.000 1.078 84 L CA 0.608 55.468 54.840 0.033 0.000 0.749 84 L CB -0.406 41.666 42.059 0.021 0.000 0.901 84 L HN -0.061 nan 8.230 nan 0.000 0.433 85 V N -0.208 119.733 119.914 0.045 0.000 2.380 85 V HA -0.280 3.841 4.120 0.000 0.000 0.251 85 V C 2.579 178.745 176.094 0.121 0.000 1.063 85 V CA 1.667 64.007 62.300 0.066 0.000 1.055 85 V CB -0.602 31.244 31.823 0.037 0.000 0.657 85 V HN 0.451 nan 8.190 nan 0.000 0.455 86 E N 0.251 120.497 120.200 0.076 0.000 2.023 86 E HA -0.216 4.134 4.350 0.000 0.000 0.196 86 E C 2.272 178.909 176.600 0.062 0.000 1.003 86 E CA 1.136 57.573 56.400 0.062 0.000 0.809 86 E CB -0.466 29.253 29.700 0.032 0.000 0.755 86 E HN 0.473 nan 8.360 nan 0.000 0.449 87 K N 0.485 120.918 120.400 0.056 0.000 2.107 87 K HA -0.215 4.105 4.320 0.000 0.000 0.211 87 K C 2.175 178.808 176.600 0.054 0.000 1.049 87 K CA 1.349 57.660 56.287 0.040 0.000 0.927 87 K CB -0.859 31.667 32.500 0.044 0.000 0.714 87 K HN 0.318 nan 8.250 nan 0.000 0.452 88 Y N 1.438 121.732 120.300 -0.009 0.000 2.109 88 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 88 Y C 2.198 178.094 175.900 -0.007 0.000 1.131 88 Y CA 1.384 59.483 58.100 -0.001 0.000 1.121 88 Y CB -0.415 38.054 38.460 0.014 0.000 0.987 88 Y HN -0.098 nan 8.280 nan 0.000 0.495 89 L N -0.036 121.261 121.223 0.122 0.000 1.990 89 L HA -0.288 4.052 4.340 0.000 0.000 0.213 89 L C 2.374 179.182 176.870 -0.104 0.000 1.072 89 L CA 1.270 56.117 54.840 0.012 0.000 0.755 89 L CB -0.815 41.309 42.059 0.108 0.000 0.889 89 L HN 0.331 nan 8.230 nan 0.000 0.432 90 I N -0.231 120.295 120.570 -0.074 0.000 2.264 90 I HA -0.289 3.882 4.170 0.000 0.000 0.248 90 I C 2.665 178.670 176.117 -0.186 0.000 1.111 90 I CA 1.471 62.712 61.300 -0.099 0.000 1.382 90 I CB -1.276 36.684 38.000 -0.068 0.000 1.060 90 I HN 0.336 nan 8.210 nan 0.000 0.418 91 R N 0.554 120.904 120.500 -0.249 0.000 2.073 91 R HA -0.143 4.197 4.340 0.000 0.000 0.234 91 R C 2.533 178.494 176.300 -0.565 0.000 1.134 91 R CA 1.147 57.000 56.100 -0.411 0.000 0.952 91 R CB 0.012 30.095 30.300 -0.362 0.000 0.850 91 R HN 0.239 nan 8.270 nan 0.000 0.433 92 R N 0.634 120.903 120.500 -0.385 0.000 2.080 92 R HA -0.172 4.168 4.340 0.000 0.000 0.236 92 R C 2.250 178.497 176.300 -0.089 0.000 1.137 92 R CA 1.680 57.679 56.100 -0.168 0.000 0.943 92 R CB -0.800 29.384 30.300 -0.194 0.000 0.846 92 R HN 0.490 nan 8.270 nan 0.000 0.431 93 Q N 0.605 120.338 119.800 -0.111 0.000 2.029 93 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 93 Q C 1.826 177.788 176.000 -0.064 0.000 0.999 93 Q CA 1.860 57.626 55.803 -0.062 0.000 0.857 93 Q CB -0.321 28.380 28.738 -0.060 0.000 0.926 93 Q HN 0.346 nan 8.270 nan 0.000 0.415 94 N N -0.031 118.585 118.700 -0.140 0.000 2.258 94 N HA -0.179 4.561 4.740 0.000 0.000 0.187 94 N C 1.447 176.923 175.510 -0.058 0.000 1.012 94 N CA 1.231 54.205 53.050 -0.127 0.000 0.870 94 N CB -0.480 37.890 38.487 -0.195 0.000 0.977 94 N HN 0.416 nan 8.380 nan 0.000 0.434 95 Y N 1.077 121.348 120.300 -0.048 0.000 2.128 95 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 95 Y C 2.688 178.569 175.900 -0.031 0.000 1.154 95 Y CA 0.940 59.015 58.100 -0.042 0.000 1.149 95 Y CB -0.081 38.346 38.460 -0.054 0.000 0.976 95 Y HN 0.140 nan 8.280 nan 0.000 0.505 96 Q N 0.787 120.668 119.800 0.136 0.000 2.234 96 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 96 Q C 1.657 177.685 176.000 0.047 0.000 0.980 96 Q CA 1.877 57.721 55.803 0.069 0.000 0.869 96 Q CB -0.254 28.509 28.738 0.042 0.000 0.912 96 Q HN 0.487 nan 8.270 nan 0.000 0.436 97 S N -1.220 114.505 115.700 0.042 0.000 2.597 97 S HA 0.208 4.678 4.470 0.000 0.000 0.224 97 S C 1.486 176.105 174.600 0.032 0.000 0.955 97 S CA -0.356 57.858 58.200 0.024 0.000 0.933 97 S CB 0.131 63.335 63.200 0.007 0.000 0.788 97 S HN 0.354 nan 8.310 nan 0.000 0.488 98 L N 1.234 122.491 121.223 0.056 0.000 2.575 98 L HA 0.220 4.560 4.340 0.000 0.000 0.228 98 L C 1.675 178.568 176.870 0.038 0.000 1.075 98 L CA 0.216 55.090 54.840 0.058 0.000 0.867 98 L CB -0.260 41.865 42.059 0.110 0.000 1.097 98 L HN 0.413 nan 8.230 nan 0.000 0.485 99 S N -0.208 115.512 115.700 0.032 0.000 2.546 99 S HA 0.387 4.857 4.470 0.000 0.000 0.265 99 S C 0.149 174.756 174.600 0.011 0.000 1.190 99 S CA -0.584 57.625 58.200 0.015 0.000 1.014 99 S CB 0.932 64.137 63.200 0.008 0.000 1.087 99 S HN -0.040 nan 8.310 nan 0.000 0.525 100 K N 0.000 120.403 120.400 0.006 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.290 56.287 0.004 0.000 0.838 100 K CB 0.000 32.501 32.500 0.002 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543