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 3nfg_1_A DATA FIRST_RESID 5 DATA SEQUENCE RSIAIDSYQE DPSVVVSNFF KGVRVPKDTE FQLYKKRKQD QFVLHGENER DATA SEQUENCE LEYDGETDEL TTKTNQYXVG LYDKQSGKIN LYRAPVVTSK IVSK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.296 176.300 -0.006 0.000 0.893 5 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 5 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 6 S N 4.980 120.677 115.700 -0.006 0.000 2.649 6 S HA 0.423 4.893 4.470 -0.000 0.000 0.274 6 S C -0.589 174.007 174.600 -0.008 0.000 1.176 6 S CA -0.813 57.382 58.200 -0.008 0.000 0.988 6 S CB 0.743 63.937 63.200 -0.009 0.000 1.071 6 S HN 0.399 nan 8.310 nan 0.000 0.478 7 I N 3.946 124.511 120.570 -0.009 0.000 2.471 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 7 I C 1.019 177.131 176.117 -0.008 0.000 1.079 7 I CA -0.310 60.986 61.300 -0.007 0.000 1.398 7 I CB 0.116 38.112 38.000 -0.007 0.000 1.403 7 I HN 0.751 nan 8.210 nan 0.000 0.530 8 A N 7.915 130.733 122.820 -0.004 0.000 2.409 8 A HA 0.514 4.834 4.320 -0.000 0.000 0.262 8 A C 0.143 177.727 177.584 0.001 0.000 1.113 8 A CA -0.420 51.616 52.037 -0.002 0.000 0.790 8 A CB 0.023 19.024 19.000 0.001 0.000 1.046 8 A HN 0.677 nan 8.150 nan 0.000 0.496 9 I N 2.827 123.397 120.570 0.001 0.000 2.308 9 I HA 0.063 4.233 4.170 -0.000 0.000 0.293 9 I C 0.688 176.818 176.117 0.022 0.000 1.078 9 I CA 0.093 61.399 61.300 0.010 0.000 1.292 9 I CB 0.998 38.995 38.000 -0.003 0.000 1.423 9 I HN 0.866 nan 8.210 nan 0.000 0.493 10 D N 3.641 124.058 120.400 0.027 0.000 2.162 10 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 10 D C 0.356 176.679 176.300 0.039 0.000 0.967 10 D CA 0.883 54.900 54.000 0.027 0.000 0.840 10 D CB 0.490 41.302 40.800 0.021 0.000 0.972 10 D HN 0.565 nan 8.370 nan 0.000 0.482 11 S N -1.784 113.950 115.700 0.058 0.000 2.537 11 S HA 0.407 4.877 4.470 -0.000 0.000 0.271 11 S C -1.593 173.095 174.600 0.146 0.000 1.148 11 S CA -1.056 57.189 58.200 0.075 0.000 0.868 11 S CB 1.320 64.545 63.200 0.042 0.000 1.115 11 S HN 0.090 nan 8.310 nan 0.000 0.461 12 Y N 1.589 121.888 120.300 -0.003 0.000 2.346 12 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 12 Y C -0.888 175.010 175.900 -0.003 0.000 0.985 12 Y CA -0.627 57.471 58.100 -0.004 0.000 1.112 12 Y CB 2.026 40.483 38.460 -0.003 0.000 1.170 12 Y HN 0.908 nan 8.280 nan 0.000 0.447 13 Q N 4.389 123.907 119.800 -0.469 0.000 2.372 13 Q HA 0.304 4.644 4.340 -0.000 0.000 0.259 13 Q C -0.018 175.571 176.000 -0.686 0.000 0.993 13 Q CA 0.052 55.587 55.803 -0.447 0.000 0.854 13 Q CB 1.527 30.145 28.738 -0.200 0.000 1.231 13 Q HN 0.892 nan 8.270 nan 0.000 0.462 14 E N 2.398 122.223 120.200 -0.625 0.000 2.190 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 14 E C -0.388 176.092 176.600 -0.200 0.000 0.978 14 E CA 0.386 56.523 56.400 -0.437 0.000 0.839 14 E CB 0.528 30.067 29.700 -0.269 0.000 0.787 14 E HN 0.702 nan 8.360 nan 0.000 0.473 15 D N 1.473 121.778 120.400 -0.158 0.000 2.344 15 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 15 D C -2.217 174.033 176.300 -0.083 0.000 1.134 15 D CA -1.198 52.747 54.000 -0.093 0.000 0.930 15 D CB 0.475 41.232 40.800 -0.072 0.000 1.175 15 D HN -0.002 nan 8.370 nan 0.000 0.437 16 P HA 0.031 nan 4.420 nan 0.000 0.268 16 P C 0.052 177.319 177.300 -0.055 0.000 1.205 16 P CA 0.062 63.130 63.100 -0.054 0.000 0.771 16 P CB 0.816 32.489 31.700 -0.045 0.000 0.858 17 S N 1.327 116.995 115.700 -0.054 0.000 4.403 17 S HA 0.189 4.659 4.470 -0.000 0.000 0.183 17 S C 0.516 175.088 174.600 -0.047 0.000 1.070 17 S CA 0.205 58.376 58.200 -0.049 0.000 1.145 17 S CB -0.536 62.633 63.200 -0.050 0.000 1.585 17 S HN 0.308 nan 8.310 nan 0.000 0.634 18 V N 0.764 120.650 119.914 -0.047 0.000 2.966 18 V HA 0.944 5.064 4.120 -0.000 0.000 0.317 18 V C -0.502 175.555 176.094 -0.060 0.000 1.070 18 V CA -0.821 61.449 62.300 -0.051 0.000 1.008 18 V CB 1.517 33.315 31.823 -0.043 0.000 1.070 18 V HN 0.433 nan 8.190 nan 0.000 0.457 19 V N 1.984 121.850 119.914 -0.079 0.000 2.588 19 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 19 V C -0.305 175.725 176.094 -0.106 0.000 1.042 19 V CA -0.545 61.697 62.300 -0.097 0.000 0.877 19 V CB 1.827 33.575 31.823 -0.125 0.000 0.996 19 V HN 0.784 nan 8.190 nan 0.000 0.425 20 V N 3.344 123.200 119.914 -0.096 0.000 2.333 20 V HA 0.415 4.535 4.120 -0.000 0.000 0.274 20 V C 0.385 176.396 176.094 -0.138 0.000 1.028 20 V CA -0.057 62.185 62.300 -0.096 0.000 0.851 20 V CB 1.408 33.191 31.823 -0.066 0.000 1.000 20 V HN 0.878 nan 8.190 nan 0.000 0.456 21 S N 4.168 119.762 115.700 -0.176 0.000 2.541 21 S HA 0.505 4.975 4.470 -0.000 0.000 0.283 21 S C -0.298 174.125 174.600 -0.295 0.000 1.196 21 S CA -0.599 57.419 58.200 -0.303 0.000 1.062 21 S CB 0.846 63.815 63.200 -0.386 0.000 1.009 21 S HN 0.839 nan 8.310 nan 0.000 0.502 22 N N 3.707 122.169 118.700 -0.395 0.000 2.483 22 N HA 0.460 5.200 4.740 -0.000 0.000 0.267 22 N C -0.930 174.370 175.510 -0.350 0.000 0.998 22 N CA -0.406 52.494 53.050 -0.251 0.000 0.918 22 N CB 0.282 38.688 38.487 -0.136 0.000 1.215 22 N HN 0.430 nan 8.380 nan 0.000 0.500 23 F N 1.818 121.733 119.950 -0.059 0.000 2.379 23 F HA 0.548 5.075 4.527 -0.000 0.000 0.196 23 F C 0.421 176.258 175.800 0.061 0.000 1.142 23 F CA -0.207 57.774 58.000 -0.032 0.000 1.102 23 F CB -0.122 38.731 39.000 -0.245 0.000 1.438 23 F HN 0.343 nan 8.300 nan 0.000 0.569 24 F N -1.466 118.641 119.950 0.261 0.000 2.629 24 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 24 F C -0.991 174.870 175.800 0.101 0.000 1.081 24 F CA -1.937 56.142 58.000 0.132 0.000 0.954 24 F CB 0.671 39.733 39.000 0.103 0.000 1.337 24 F HN -0.142 nan 8.300 nan 0.000 0.474 25 K N 1.060 121.598 120.400 0.230 0.000 2.416 25 K HA 0.400 4.720 4.320 -0.000 0.000 0.283 25 K C 0.734 177.426 176.600 0.153 0.000 1.037 25 K CA 0.684 57.044 56.287 0.120 0.000 0.995 25 K CB 0.342 32.908 32.500 0.110 0.000 0.938 25 K HN 1.189 nan 8.250 nan 0.000 0.475 26 G N 1.305 110.119 108.800 0.024 0.000 2.141 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 26 G C 0.145 175.012 174.900 -0.055 0.000 0.984 26 G CA 0.023 45.142 45.100 0.032 0.000 0.660 26 G HN 0.531 nan 8.290 nan 0.000 0.525 27 V N 1.305 120.988 119.914 -0.386 0.000 2.694 27 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 27 V C 0.473 176.395 176.094 -0.286 0.000 1.054 27 V CA 0.145 62.049 62.300 -0.660 0.000 1.161 27 V CB 0.542 31.698 31.823 -1.111 0.000 0.916 27 V HN 0.336 nan 8.190 nan 0.000 0.490 28 R N 5.363 125.746 120.500 -0.195 0.000 2.388 28 R HA 0.466 4.806 4.340 -0.000 0.000 0.314 28 R C -1.367 174.852 176.300 -0.134 0.000 0.959 28 R CA -0.499 55.532 56.100 -0.114 0.000 0.851 28 R CB 1.684 31.961 30.300 -0.038 0.000 1.168 28 R HN 0.558 nan 8.270 nan 0.000 0.472 29 V N 5.217 125.055 119.914 -0.127 0.000 2.347 29 V HA 0.284 4.404 4.120 -0.000 0.000 0.280 29 V C -1.872 174.211 176.094 -0.017 0.000 1.021 29 V CA -1.912 60.338 62.300 -0.084 0.000 0.847 29 V CB 1.510 33.305 31.823 -0.047 0.000 0.990 29 V HN 0.548 nan 8.190 nan 0.000 0.444 30 P HA 0.107 nan 4.420 nan 0.000 0.265 30 P C 0.814 178.127 177.300 0.021 0.000 1.193 30 P CA -0.355 62.743 63.100 -0.003 0.000 0.765 30 P CB 0.498 32.189 31.700 -0.015 0.000 0.823 31 K N 2.543 122.956 120.400 0.021 0.000 2.281 31 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 31 K C 0.895 177.519 176.600 0.039 0.000 1.046 31 K CA 1.750 58.059 56.287 0.036 0.000 0.938 31 K CB -0.343 32.172 32.500 0.025 0.000 0.737 31 K HN 0.442 nan 8.250 nan 0.000 0.458 32 D N 0.687 121.098 120.400 0.018 0.000 2.269 32 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 32 D C -0.050 176.246 176.300 -0.007 0.000 0.963 32 D CA 0.467 54.472 54.000 0.007 0.000 0.864 32 D CB -0.626 40.171 40.800 -0.005 0.000 0.936 32 D HN 0.058 nan 8.370 nan 0.000 0.505 33 T N 1.899 116.441 114.554 -0.019 0.000 2.866 33 T HA 0.046 4.396 4.350 -0.000 0.000 0.293 33 T C 0.142 174.778 174.700 -0.105 0.000 1.005 33 T CA 0.342 62.374 62.100 -0.113 0.000 1.162 33 T CB 0.704 69.481 68.868 -0.151 0.000 0.968 33 T HN 0.135 nan 8.240 nan 0.000 0.530 34 E N 2.178 122.264 120.200 -0.189 0.000 2.175 34 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 34 E C -0.784 175.689 176.600 -0.211 0.000 0.969 34 E CA -0.446 55.903 56.400 -0.085 0.000 0.796 34 E CB 1.094 30.771 29.700 -0.039 0.000 1.104 34 E HN 0.474 nan 8.360 nan 0.000 0.395 35 F N 1.128 121.097 119.950 0.032 0.000 2.579 35 F HA 0.393 4.920 4.527 -0.000 0.000 0.324 35 F C -0.012 175.792 175.800 0.008 0.000 1.058 35 F CA -0.961 57.065 58.000 0.042 0.000 0.944 35 F CB 1.901 40.931 39.000 0.050 0.000 1.245 35 F HN 0.253 nan 8.300 nan 0.000 0.477 36 Q N 1.556 121.479 119.800 0.205 0.000 2.375 36 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 36 Q C -1.705 174.237 176.000 -0.097 0.000 1.074 36 Q CA -0.726 55.065 55.803 -0.019 0.000 0.808 36 Q CB 2.838 31.526 28.738 -0.085 0.000 1.327 36 Q HN 0.502 nan 8.270 nan 0.000 0.441 37 L N 2.216 123.266 121.223 -0.288 0.000 2.329 37 L HA 0.606 4.946 4.340 -0.000 0.000 0.279 37 L C -1.815 174.789 176.870 -0.444 0.000 1.014 37 L CA -0.326 54.388 54.840 -0.210 0.000 0.814 37 L CB 0.832 42.827 42.059 -0.107 0.000 1.257 37 L HN 0.597 nan 8.230 nan 0.000 0.424 38 Y N 3.518 123.831 120.300 0.021 0.000 2.425 38 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 38 Y C -0.295 175.609 175.900 0.007 0.000 0.969 38 Y CA -0.730 57.379 58.100 0.015 0.000 1.052 38 Y CB 1.816 40.286 38.460 0.018 0.000 1.215 38 Y HN 0.454 nan 8.280 nan 0.000 0.451 39 K N 2.971 123.453 120.400 0.137 0.000 2.207 39 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 39 K C -0.896 175.747 176.600 0.072 0.000 0.941 39 K CA -0.938 55.394 56.287 0.074 0.000 0.825 39 K CB 1.393 33.916 32.500 0.037 0.000 1.119 39 K HN 0.689 nan 8.250 nan 0.000 0.430 40 K N 3.397 123.826 120.400 0.048 0.000 2.368 40 K HA 0.085 4.405 4.320 -0.000 0.000 0.282 40 K C -0.465 176.153 176.600 0.029 0.000 1.035 40 K CA -0.162 56.146 56.287 0.035 0.000 0.973 40 K CB 0.613 33.127 32.500 0.022 0.000 0.957 40 K HN 0.523 nan 8.250 nan 0.000 0.474 41 R N 4.190 124.706 120.500 0.028 0.000 2.399 41 R HA -0.002 4.338 4.340 -0.000 0.000 0.324 41 R C -0.112 176.199 176.300 0.018 0.000 1.030 41 R CA 0.286 56.401 56.100 0.024 0.000 0.984 41 R CB 0.338 30.651 30.300 0.022 0.000 0.961 41 R HN 0.604 nan 8.270 nan 0.000 0.433 42 K N 1.407 121.819 120.400 0.020 0.000 2.313 42 K HA 0.376 4.696 4.320 -0.000 0.000 0.235 42 K C -0.545 176.072 176.600 0.028 0.000 1.035 42 K CA -1.067 55.230 56.287 0.017 0.000 0.868 42 K CB 1.645 34.150 32.500 0.008 0.000 1.232 42 K HN 0.138 nan 8.250 nan 0.000 0.459 43 Q N 1.003 120.822 119.800 0.030 0.000 2.323 43 Q HA 0.257 4.597 4.340 -0.000 0.000 0.271 43 Q C -1.317 174.709 176.000 0.044 0.000 1.048 43 Q CA -0.607 55.231 55.803 0.058 0.000 0.792 43 Q CB 2.288 31.061 28.738 0.058 0.000 1.280 43 Q HN 0.694 nan 8.270 nan 0.000 0.441 44 D N 1.540 121.979 120.400 0.064 0.000 2.354 44 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 44 D C -0.285 175.962 176.300 -0.089 0.000 1.138 44 D CA -0.051 53.892 54.000 -0.096 0.000 0.958 44 D CB 1.223 41.848 40.800 -0.293 0.000 1.144 44 D HN 0.281 nan 8.370 nan 0.000 0.458 45 Q N 0.655 120.303 119.800 -0.252 0.000 2.312 45 Q HA 0.475 4.815 4.340 -0.000 0.000 0.263 45 Q C -1.030 174.795 176.000 -0.292 0.000 0.995 45 Q CA -0.557 55.182 55.803 -0.108 0.000 0.853 45 Q CB 1.619 30.327 28.738 -0.051 0.000 1.300 45 Q HN 0.301 nan 8.270 nan 0.000 0.448 46 F N 0.219 120.192 119.950 0.038 0.000 2.593 46 F HA 0.623 5.150 4.527 -0.000 0.000 0.320 46 F C -0.332 175.491 175.800 0.038 0.000 1.060 46 F CA -1.077 56.945 58.000 0.037 0.000 0.940 46 F CB 1.617 40.640 39.000 0.038 0.000 1.268 46 F HN 0.156 nan 8.300 nan 0.000 0.475 47 V N 2.627 122.692 119.914 0.251 0.000 2.588 47 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 47 V C -1.350 174.847 176.094 0.172 0.000 1.042 47 V CA -0.703 61.697 62.300 0.166 0.000 0.877 47 V CB 2.165 34.054 31.823 0.110 0.000 0.996 47 V HN 0.548 nan 8.190 nan 0.000 0.425 48 L N 5.079 126.385 121.223 0.140 0.000 2.333 48 L HA 0.688 5.028 4.340 -0.000 0.000 0.280 48 L C -0.879 176.085 176.870 0.158 0.000 1.004 48 L CA 0.006 54.917 54.840 0.117 0.000 0.820 48 L CB 1.470 43.565 42.059 0.060 0.000 1.247 48 L HN 0.808 nan 8.230 nan 0.000 0.416 49 H N 3.151 122.259 119.070 0.063 0.000 2.589 49 H HA 0.819 5.375 4.556 -0.000 0.000 0.351 49 H C -0.524 174.848 175.328 0.074 0.000 1.074 49 H CA -0.075 56.017 56.048 0.074 0.000 1.203 49 H CB 1.791 31.590 29.762 0.062 0.000 1.558 49 H HN 0.804 nan 8.280 nan 0.000 0.522 50 G N 2.768 111.245 108.800 -0.538 0.000 2.569 50 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 50 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 50 G C -1.342 173.373 174.900 -0.309 0.000 1.269 50 G CA -0.623 44.294 45.100 -0.305 0.000 0.959 50 G HN 0.637 nan 8.290 nan 0.000 0.478 51 E N -1.092 119.088 120.200 -0.033 0.000 2.439 51 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 51 E C -1.284 175.375 176.600 0.098 0.000 1.077 51 E CA -0.854 55.587 56.400 0.068 0.000 0.849 51 E CB 2.502 32.239 29.700 0.062 0.000 1.408 51 E HN 0.790 nan 8.360 nan 0.000 0.457 52 N N 0.103 118.862 118.700 0.099 0.000 3.465 52 N HA 0.056 4.796 4.740 -0.000 0.000 0.244 52 N C -0.614 174.929 175.510 0.056 0.000 1.454 52 N CA -0.563 52.531 53.050 0.073 0.000 0.865 52 N CB 0.504 39.043 38.487 0.087 0.000 1.439 52 N HN 0.251 nan 8.380 nan 0.000 0.480 53 E N -0.041 120.183 120.200 0.040 0.000 2.463 53 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 53 E C 0.758 177.371 176.600 0.020 0.000 1.083 53 E CA 0.382 56.799 56.400 0.028 0.000 0.872 53 E CB 0.196 29.909 29.700 0.021 0.000 0.966 53 E HN 0.477 nan 8.360 nan 0.000 0.491 54 R N -0.677 119.836 120.500 0.023 0.000 2.470 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.210 54 R C 0.165 176.452 176.300 -0.022 0.000 0.873 54 R CA 0.246 56.349 56.100 0.006 0.000 1.015 54 R CB 0.763 31.071 30.300 0.013 0.000 1.348 54 R HN -0.020 nan 8.270 nan 0.000 0.650 55 L N 0.161 121.366 121.223 -0.029 0.000 2.359 55 L HA 0.516 4.856 4.340 -0.000 0.000 0.256 55 L C -1.070 175.694 176.870 -0.176 0.000 1.026 55 L CA -0.935 53.811 54.840 -0.156 0.000 0.828 55 L CB 2.411 44.284 42.059 -0.310 0.000 1.406 55 L HN -0.075 nan 8.230 nan 0.000 0.413 56 E N 0.430 120.449 120.200 -0.302 0.000 2.210 56 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 56 E C -1.920 174.442 176.600 -0.397 0.000 0.883 56 E CA -0.631 55.649 56.400 -0.200 0.000 0.761 56 E CB 2.467 32.154 29.700 -0.022 0.000 1.156 56 E HN 0.340 nan 8.360 nan 0.000 0.412 57 Y N 1.363 121.572 120.300 -0.152 0.000 2.341 57 Y HA 0.341 4.891 4.550 -0.000 0.000 0.338 57 Y C -0.149 175.698 175.900 -0.089 0.000 0.965 57 Y CA -0.718 57.313 58.100 -0.114 0.000 1.108 57 Y CB 1.529 39.911 38.460 -0.130 0.000 1.180 57 Y HN 0.265 nan 8.280 nan 0.000 0.458 58 D N 2.271 122.737 120.400 0.111 0.000 2.936 58 D HA 0.538 5.178 4.640 -0.000 0.000 0.238 58 D C -0.573 175.787 176.300 0.101 0.000 1.248 58 D CA -0.316 53.768 54.000 0.140 0.000 0.903 58 D CB 2.463 43.358 40.800 0.159 0.000 1.544 58 D HN 0.814 nan 8.370 nan 0.000 0.543 59 G N 1.059 109.920 108.800 0.101 0.000 2.692 59 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 59 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 59 G C -1.359 173.592 174.900 0.085 0.000 1.423 59 G CA -0.723 44.423 45.100 0.077 0.000 0.843 59 G HN 0.437 nan 8.290 nan 0.000 0.486 60 E N -1.140 119.106 120.200 0.076 0.000 2.429 60 E HA 0.623 4.973 4.350 -0.000 0.000 0.276 60 E C -0.501 176.154 176.600 0.092 0.000 0.953 60 E CA -0.875 55.581 56.400 0.093 0.000 0.787 60 E CB 1.555 31.303 29.700 0.080 0.000 1.307 60 E HN 0.607 nan 8.360 nan 0.000 0.458 61 T N -1.172 113.457 114.554 0.126 0.000 2.868 61 T HA 0.205 4.555 4.350 -0.000 0.000 0.292 61 T C -0.138 174.622 174.700 0.101 0.000 1.028 61 T CA -0.628 61.551 62.100 0.132 0.000 1.059 61 T CB 0.909 69.898 68.868 0.201 0.000 0.991 61 T HN 0.525 nan 8.240 nan 0.000 0.531 62 D N -0.184 120.276 120.400 0.100 0.000 2.280 62 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 62 D C 1.132 177.478 176.300 0.077 0.000 1.129 62 D CA -0.459 53.589 54.000 0.080 0.000 0.848 62 D CB 1.060 41.907 40.800 0.078 0.000 1.107 62 D HN 0.717 nan 8.370 nan 0.000 0.471 63 E N 2.806 123.040 120.200 0.057 0.000 2.086 63 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 63 E C 1.591 178.216 176.600 0.042 0.000 1.012 63 E CA 0.927 57.354 56.400 0.045 0.000 0.812 63 E CB 0.092 29.811 29.700 0.032 0.000 0.743 63 E HN 0.547 nan 8.360 nan 0.000 0.453 64 L N 0.830 122.076 121.223 0.039 0.000 2.056 64 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 64 L C 2.721 179.613 176.870 0.035 0.000 1.078 64 L CA 2.542 57.402 54.840 0.032 0.000 0.749 64 L CB -1.009 41.066 42.059 0.028 0.000 0.901 64 L HN 0.311 nan 8.230 nan 0.000 0.433 65 T N -5.168 109.419 114.554 0.056 0.000 2.788 65 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 65 T C 1.888 176.616 174.700 0.046 0.000 1.044 65 T CA 1.819 63.956 62.100 0.060 0.000 1.139 65 T CB -1.054 67.888 68.868 0.123 0.000 0.867 65 T HN 0.309 nan 8.240 nan 0.000 0.454 66 T N 1.531 116.128 114.554 0.071 0.000 2.737 66 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 66 T C 1.948 176.667 174.700 0.032 0.000 1.040 66 T CA 1.670 63.812 62.100 0.070 0.000 1.142 66 T CB -0.289 68.629 68.868 0.083 0.000 0.861 66 T HN 0.548 nan 8.240 nan 0.000 0.456 67 K N -0.119 120.294 120.400 0.021 0.000 2.167 67 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 67 K C 2.405 179.002 176.600 -0.006 0.000 1.052 67 K CA 1.247 57.539 56.287 0.008 0.000 0.956 67 K CB 0.096 32.602 32.500 0.010 0.000 0.735 67 K HN 0.264 nan 8.250 nan 0.000 0.451 68 T N 0.042 114.587 114.554 -0.014 0.000 2.983 68 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 68 T C 0.323 174.984 174.700 -0.066 0.000 1.037 68 T CA 0.535 62.616 62.100 -0.031 0.000 1.142 68 T CB 0.018 68.871 68.868 -0.025 0.000 0.876 68 T HN 0.129 nan 8.240 nan 0.000 0.455 69 N N 0.915 119.552 118.700 -0.106 0.000 2.321 69 N HA 0.478 5.218 4.740 -0.000 0.000 0.290 69 N C -1.287 174.074 175.510 -0.248 0.000 1.212 69 N CA -0.937 51.986 53.050 -0.211 0.000 0.767 69 N CB 1.690 39.967 38.487 -0.351 0.000 1.494 69 N HN 0.289 nan 8.380 nan 0.000 0.479 70 Q N 0.371 120.003 119.800 -0.279 0.000 2.342 70 Q HA 0.534 4.874 4.340 -0.000 0.000 0.267 70 Q C -1.441 174.387 176.000 -0.286 0.000 1.038 70 Q CA -0.713 54.974 55.803 -0.194 0.000 0.832 70 Q CB 1.694 30.398 28.738 -0.057 0.000 1.323 70 Q HN 0.520 nan 8.270 nan 0.000 0.448 74 G N 3.489 112.382 108.800 0.156 0.000 2.495 74 G HA2 0.768 4.728 3.960 -0.000 0.000 0.318 74 G HA3 0.768 4.728 3.960 -0.000 0.000 0.318 74 G C -1.405 173.599 174.900 0.173 0.000 1.257 74 G CA -0.707 44.501 45.100 0.178 0.000 0.962 74 G HN 0.615 nan 8.290 nan 0.000 0.483 75 L N 2.286 123.636 121.223 0.210 0.000 2.295 75 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 75 L C -0.946 176.039 176.870 0.191 0.000 1.018 75 L CA -0.940 54.005 54.840 0.174 0.000 0.841 75 L CB 1.191 43.350 42.059 0.166 0.000 1.218 75 L HN 0.590 nan 8.230 nan 0.000 0.424 76 Y N 3.258 123.584 120.300 0.044 0.000 2.342 76 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 76 Y C -0.212 175.702 175.900 0.023 0.000 1.067 76 Y CA -0.655 57.463 58.100 0.030 0.000 1.128 76 Y CB 1.321 39.796 38.460 0.025 0.000 1.200 76 Y HN 0.431 nan 8.280 nan 0.000 0.464 77 D N 5.986 126.042 120.400 -0.574 0.000 2.454 77 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 77 D C 0.339 176.124 176.300 -0.857 0.000 1.081 77 D CA -0.134 53.558 54.000 -0.512 0.000 0.864 77 D CB 1.108 41.753 40.800 -0.258 0.000 1.040 77 D HN 0.782 nan 8.370 nan 0.000 0.517 78 K N 1.881 121.899 120.400 -0.637 0.000 2.059 78 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 78 K C 1.871 178.337 176.600 -0.223 0.000 1.050 78 K CA 1.544 57.613 56.287 -0.362 0.000 0.927 78 K CB 0.204 32.650 32.500 -0.089 0.000 0.714 78 K HN 0.498 nan 8.250 nan 0.000 0.447 79 Q N 0.077 119.773 119.800 -0.173 0.000 1.990 79 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 79 Q C 2.385 178.324 176.000 -0.101 0.000 0.980 79 Q CA 2.008 57.750 55.803 -0.103 0.000 0.832 79 Q CB -0.075 28.618 28.738 -0.075 0.000 0.897 79 Q HN 0.417 nan 8.270 nan 0.000 0.427 80 S N -1.048 114.576 115.700 -0.127 0.000 2.461 80 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 80 S C 1.354 175.907 174.600 -0.079 0.000 1.005 80 S CA 0.713 58.859 58.200 -0.089 0.000 0.942 80 S CB 0.062 63.217 63.200 -0.076 0.000 0.776 80 S HN 0.576 nan 8.310 nan 0.000 0.514 81 G N 1.137 109.852 108.800 -0.143 0.000 2.246 81 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 81 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 81 G C -0.248 174.681 174.900 0.048 0.000 1.055 81 G CA 0.351 45.436 45.100 -0.024 0.000 0.851 81 G HN 0.627 nan 8.290 nan 0.000 0.500 82 K N -0.819 119.556 120.400 -0.041 0.000 2.259 82 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 82 K C -0.444 176.208 176.600 0.088 0.000 0.936 82 K CA -0.964 55.341 56.287 0.030 0.000 0.810 82 K CB 2.564 35.058 32.500 -0.010 0.000 1.143 82 K HN 0.195 nan 8.250 nan 0.000 0.427 83 I N 1.435 122.084 120.570 0.132 0.000 2.646 83 I HA 0.263 4.433 4.170 -0.000 0.000 0.299 83 I C -1.452 174.704 176.117 0.065 0.000 1.036 83 I CA -0.782 60.610 61.300 0.154 0.000 1.074 83 I CB 1.877 39.989 38.000 0.187 0.000 1.258 83 I HN 0.579 nan 8.210 nan 0.000 0.430 84 N N 7.004 125.746 118.700 0.069 0.000 2.479 84 N HA 0.508 5.248 4.740 -0.000 0.000 0.261 84 N C -1.471 173.994 175.510 -0.076 0.000 0.979 84 N CA -0.479 52.558 53.050 -0.022 0.000 0.930 84 N CB 1.459 39.988 38.487 0.071 0.000 1.172 84 N HN 0.355 nan 8.380 nan 0.000 0.499 85 L N 2.540 123.624 121.223 -0.232 0.000 2.325 85 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 85 L C -0.948 175.664 176.870 -0.430 0.000 1.054 85 L CA -0.729 54.007 54.840 -0.172 0.000 0.804 85 L CB 0.585 42.598 42.059 -0.077 0.000 1.200 85 L HN 0.481 nan 8.230 nan 0.000 0.436 86 Y N 1.573 121.887 120.300 0.023 0.000 2.331 86 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 86 Y C -0.032 175.881 175.900 0.021 0.000 1.020 86 Y CA -0.726 57.384 58.100 0.017 0.000 1.136 86 Y CB 1.506 39.969 38.460 0.007 0.000 1.157 86 Y HN 0.480 nan 8.280 nan 0.000 0.444 87 R N 2.471 123.051 120.500 0.132 0.000 2.489 87 R HA 0.661 5.001 4.340 -0.000 0.000 0.287 87 R C -0.850 175.506 176.300 0.093 0.000 1.053 87 R CA 0.079 56.241 56.100 0.104 0.000 1.036 87 R CB 0.325 30.675 30.300 0.083 0.000 0.966 87 R HN 0.810 nan 8.270 nan 0.000 0.432 88 A N 6.231 129.102 122.820 0.085 0.000 2.449 88 A HA 0.564 4.884 4.320 -0.000 0.000 0.302 88 A C -2.576 175.015 177.584 0.012 0.000 1.048 88 A CA -1.639 50.404 52.037 0.010 0.000 0.708 88 A CB 1.630 20.629 19.000 -0.001 0.000 1.274 88 A HN 0.628 nan 8.150 nan 0.000 0.410 89 P HA 0.422 nan 4.420 nan 0.000 0.277 89 P C -0.757 176.496 177.300 -0.080 0.000 1.240 89 P CA -0.235 62.815 63.100 -0.084 0.000 0.798 89 P CB 1.172 32.638 31.700 -0.389 0.000 0.979 90 V N 3.225 123.125 119.914 -0.024 0.000 2.334 90 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 90 V C 0.230 176.296 176.094 -0.046 0.000 1.016 90 V CA -0.610 61.602 62.300 -0.147 0.000 0.832 90 V CB 1.658 33.213 31.823 -0.446 0.000 0.999 90 V HN 0.273 nan 8.190 nan 0.000 0.439 91 V N 4.677 124.560 119.914 -0.052 0.000 2.398 91 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 91 V C 0.501 176.590 176.094 -0.008 0.000 1.026 91 V CA -0.398 61.900 62.300 -0.003 0.000 0.868 91 V CB 2.390 34.213 31.823 -0.000 0.000 0.982 91 V HN 0.976 nan 8.190 nan 0.000 0.443 92 T N 2.000 116.562 114.554 0.014 0.000 2.733 92 T HA 0.589 4.939 4.350 -0.000 0.000 0.294 92 T C -0.043 174.672 174.700 0.026 0.000 0.956 92 T CA -0.435 61.672 62.100 0.011 0.000 0.987 92 T CB 0.928 69.804 68.868 0.012 0.000 0.920 92 T HN 0.512 nan 8.240 nan 0.000 0.470 93 S N 3.002 118.718 115.700 0.027 0.000 2.664 93 S HA 0.642 5.112 4.470 -0.000 0.000 0.304 93 S C -0.399 174.226 174.600 0.040 0.000 1.099 93 S CA -1.131 57.096 58.200 0.045 0.000 1.003 93 S CB 1.417 64.655 63.200 0.064 0.000 1.092 93 S HN 0.748 nan 8.310 nan 0.000 0.525 94 K N 0.945 121.369 120.400 0.040 0.000 2.375 94 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 94 K C -1.260 175.323 176.600 -0.029 0.000 0.942 94 K CA -0.513 55.780 56.287 0.009 0.000 0.806 94 K CB 1.805 34.307 32.500 0.004 0.000 1.227 94 K HN 0.467 nan 8.250 nan 0.000 0.430 95 I N 1.971 122.492 120.570 -0.083 0.000 2.378 95 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 95 I C -0.745 175.264 176.117 -0.180 0.000 0.992 95 I CA -1.120 60.041 61.300 -0.231 0.000 1.154 95 I CB 1.806 39.645 38.000 -0.268 0.000 1.315 95 I HN 0.124 nan 8.210 nan 0.000 0.448 96 V N 4.567 124.353 119.914 -0.213 0.000 2.638 96 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 96 V C 0.057 176.067 176.094 -0.140 0.000 1.052 96 V CA -0.576 61.646 62.300 -0.129 0.000 0.885 96 V CB 2.160 33.938 31.823 -0.074 0.000 0.999 96 V HN 0.807 nan 8.190 nan 0.000 0.424 97 S N 4.473 120.115 115.700 -0.096 0.000 2.549 97 S HA 0.293 4.763 4.470 -0.000 0.000 0.283 97 S C -0.048 174.521 174.600 -0.052 0.000 1.320 97 S CA 0.014 58.169 58.200 -0.076 0.000 1.058 97 S CB 0.330 63.499 63.200 -0.052 0.000 0.882 97 S HN 0.722 nan 8.310 nan 0.000 0.498 98 K N 0.000 120.374 120.400 -0.043 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 98 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543