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 1y4h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYQLQFINLV YDTTKLTHLE QTNINLFIGN WSNHQLQKSI CIRHGDDTSH DATA SEQUENCE NQYHILFIDT AHQRIKFSSF DNEEIIYILD YDDTQHILMQ TSSKQGIGTS DATA SEQUENCE RPIVYERLV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.255 0.000 1.140 1 M CA 0.000 55.393 55.300 0.155 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 Y N 0.892 121.186 120.300 -0.009 0.000 2.374 2 Y HA 0.506 5.053 4.550 -0.005 0.000 0.322 2 Y C 0.194 176.100 175.900 0.010 0.000 1.275 2 Y CA -0.567 57.531 58.100 -0.003 0.000 1.307 2 Y CB 1.021 39.474 38.460 -0.012 0.000 1.282 2 Y HN 0.524 nan 8.280 nan 0.000 0.509 3 Q N 1.545 121.425 119.800 0.134 0.000 2.256 3 Q HA 0.496 4.833 4.340 -0.006 0.000 0.254 3 Q C -1.758 174.301 176.000 0.098 0.000 0.916 3 Q CA -0.682 55.176 55.803 0.092 0.000 0.932 3 Q CB 0.875 29.647 28.738 0.056 0.000 1.207 3 Q HN 0.539 nan 8.270 nan 0.000 0.426 4 L N 3.580 124.826 121.223 0.040 0.000 2.325 4 L HA 0.398 4.734 4.340 -0.006 0.000 0.281 4 L C -1.373 175.407 176.870 -0.149 0.000 1.004 4 L CA -0.073 54.717 54.840 -0.083 0.000 0.823 4 L CB 1.824 43.773 42.059 -0.182 0.000 1.236 4 L HN 0.690 nan 8.230 nan 0.000 0.415 5 Q N 4.075 123.782 119.800 -0.156 0.000 2.325 5 Q HA 0.412 4.749 4.340 -0.006 0.000 0.262 5 Q C -1.575 174.293 176.000 -0.220 0.000 0.968 5 Q CA -0.586 55.168 55.803 -0.082 0.000 0.877 5 Q CB 0.895 29.639 28.738 0.011 0.000 1.253 5 Q HN 0.621 nan 8.270 nan 0.000 0.448 6 F N 4.282 124.284 119.950 0.086 0.000 2.410 6 F HA 0.378 4.902 4.527 -0.005 0.000 0.348 6 F C 0.151 175.990 175.800 0.065 0.000 1.106 6 F CA -0.384 57.660 58.000 0.074 0.000 1.163 6 F CB 0.826 39.885 39.000 0.099 0.000 1.129 6 F HN 0.425 nan 8.300 nan 0.000 0.516 7 I N 4.397 125.030 120.570 0.106 0.000 2.437 7 I HA 0.216 4.382 4.170 -0.006 0.000 0.279 7 I C -0.644 175.483 176.117 0.016 0.000 1.028 7 I CA -0.587 60.610 61.300 -0.172 0.000 1.142 7 I CB 0.634 38.280 38.000 -0.589 0.000 1.266 7 I HN 0.443 nan 8.210 nan 0.000 0.461 8 N N 7.848 126.674 118.700 0.211 0.000 2.602 8 N HA 0.329 5.065 4.740 -0.006 0.000 0.238 8 N C -0.409 175.224 175.510 0.205 0.000 1.084 8 N CA -0.252 52.913 53.050 0.191 0.000 0.952 8 N CB 1.142 39.744 38.487 0.192 0.000 1.244 8 N HN 0.484 nan 8.380 nan 0.000 0.512 9 L N 1.788 123.084 121.223 0.122 0.000 2.462 9 L HA 0.150 4.486 4.340 -0.006 0.000 0.272 9 L C 0.528 177.577 176.870 0.298 0.000 1.166 9 L CA -0.506 54.438 54.840 0.174 0.000 0.880 9 L CB 0.296 42.432 42.059 0.130 0.000 1.142 9 L HN 0.163 nan 8.230 nan 0.000 0.473 10 V N 2.602 122.709 119.914 0.321 0.000 2.384 10 V HA 0.736 4.853 4.120 -0.006 0.000 0.287 10 V C -0.794 175.497 176.094 0.329 0.000 1.020 10 V CA -0.545 61.906 62.300 0.253 0.000 0.850 10 V CB 0.904 32.875 31.823 0.247 0.000 0.987 10 V HN 0.702 nan 8.190 nan 0.000 0.436 11 Y N 1.039 121.477 120.300 0.231 0.000 2.662 11 Y HA 0.753 5.300 4.550 -0.005 0.000 0.334 11 Y C -1.532 174.480 175.900 0.187 0.000 1.185 11 Y CA -1.239 56.943 58.100 0.137 0.000 1.074 11 Y CB 1.462 39.925 38.460 0.006 0.000 1.330 11 Y HN 0.597 nan 8.280 nan 0.000 0.458 12 D N 1.456 122.022 120.400 0.277 0.000 2.414 12 D HA 0.193 4.830 4.640 -0.006 0.000 0.232 12 D C 1.007 177.439 176.300 0.221 0.000 1.070 12 D CA 0.175 54.285 54.000 0.183 0.000 0.839 12 D CB 1.981 42.854 40.800 0.121 0.000 1.079 12 D HN 0.833 nan 8.370 nan 0.000 0.521 13 T N 0.052 114.743 114.554 0.228 0.000 2.849 13 T HA -0.242 4.105 4.350 -0.006 0.000 0.270 13 T C 1.719 176.494 174.700 0.124 0.000 1.066 13 T CA 1.966 64.187 62.100 0.201 0.000 1.130 13 T CB -0.628 68.355 68.868 0.191 0.000 0.864 13 T HN 0.441 nan 8.240 nan 0.000 0.481 14 T N -0.097 114.518 114.554 0.101 0.000 2.929 14 T HA 0.019 4.366 4.350 -0.006 0.000 0.271 14 T C 1.724 176.462 174.700 0.063 0.000 1.085 14 T CA 0.846 62.989 62.100 0.071 0.000 1.125 14 T CB -0.438 68.464 68.868 0.057 0.000 0.874 14 T HN 0.518 nan 8.240 nan 0.000 0.494 15 K N 0.333 120.777 120.400 0.074 0.000 2.404 15 K HA 0.340 4.657 4.320 -0.006 0.000 0.194 15 K C 0.208 176.834 176.600 0.042 0.000 1.023 15 K CA 0.040 56.362 56.287 0.059 0.000 1.094 15 K CB 0.118 32.659 32.500 0.069 0.000 0.841 15 K HN 0.399 nan 8.250 nan 0.000 0.523 16 L N 1.106 122.355 121.223 0.043 0.000 2.334 16 L HA 0.250 4.587 4.340 -0.006 0.000 0.272 16 L C 0.674 177.552 176.870 0.012 0.000 1.020 16 L CA -1.015 53.829 54.840 0.007 0.000 0.812 16 L CB 1.556 43.606 42.059 -0.017 0.000 1.264 16 L HN 0.038 nan 8.230 nan 0.000 0.439 17 T N -3.754 110.795 114.554 -0.009 0.000 2.813 17 T HA 0.023 4.369 4.350 -0.006 0.000 0.297 17 T C 1.035 175.754 174.700 0.032 0.000 1.036 17 T CA -0.092 62.017 62.100 0.016 0.000 1.044 17 T CB 0.782 69.648 68.868 -0.004 0.000 0.993 17 T HN 0.701 nan 8.240 nan 0.000 0.535 18 H N 0.626 119.682 119.070 -0.023 0.000 2.353 18 H HA -0.081 4.472 4.556 -0.005 0.000 0.298 18 H C 1.777 177.081 175.328 -0.041 0.000 1.103 18 H CA 2.133 58.167 56.048 -0.024 0.000 1.293 18 H CB -0.388 29.364 29.762 -0.017 0.000 1.372 18 H HN 0.459 nan 8.280 nan 0.000 0.501 19 L N 0.906 122.047 121.223 -0.137 0.000 2.017 19 L HA -0.123 4.214 4.340 -0.006 0.000 0.208 19 L C 2.112 178.866 176.870 -0.192 0.000 1.073 19 L CA 1.965 56.689 54.840 -0.193 0.000 0.745 19 L CB -0.683 41.319 42.059 -0.095 0.000 0.894 19 L HN 0.424 nan 8.230 nan 0.000 0.432 20 E N -1.022 119.088 120.200 -0.151 0.000 2.085 20 E HA -0.295 4.051 4.350 -0.006 0.000 0.194 20 E C 2.121 178.607 176.600 -0.189 0.000 0.994 20 E CA 1.660 57.959 56.400 -0.168 0.000 0.801 20 E CB -0.199 29.407 29.700 -0.155 0.000 0.743 20 E HN 0.650 nan 8.360 nan 0.000 0.453 21 Q N -0.007 119.692 119.800 -0.169 0.000 2.124 21 Q HA -0.117 4.219 4.340 -0.006 0.000 0.202 21 Q C 2.264 178.157 176.000 -0.178 0.000 0.977 21 Q CA 1.626 57.338 55.803 -0.152 0.000 0.850 21 Q CB -0.118 28.584 28.738 -0.059 0.000 0.901 21 Q HN 0.211 nan 8.270 nan 0.000 0.429 22 T N 1.139 115.532 114.554 -0.268 0.000 2.746 22 T HA -0.132 4.214 4.350 -0.006 0.000 0.267 22 T C 1.550 176.121 174.700 -0.214 0.000 1.039 22 T CA 1.182 63.120 62.100 -0.270 0.000 1.142 22 T CB -0.235 68.406 68.868 -0.378 0.000 0.866 22 T HN 0.316 nan 8.240 nan 0.000 0.444 23 N N 0.818 119.404 118.700 -0.191 0.000 2.058 23 N HA -0.012 4.725 4.740 -0.006 0.000 0.191 23 N C 1.988 177.492 175.510 -0.011 0.000 1.037 23 N CA 1.175 54.148 53.050 -0.128 0.000 0.848 23 N CB -0.249 38.192 38.487 -0.076 0.000 1.021 23 N HN 0.346 nan 8.380 nan 0.000 0.422 24 I N 1.833 122.374 120.570 -0.048 0.000 2.194 24 I HA -0.273 3.893 4.170 -0.006 0.000 0.246 24 I C 1.614 177.779 176.117 0.080 0.000 1.093 24 I CA 0.991 62.285 61.300 -0.010 0.000 1.355 24 I CB -0.350 37.431 38.000 -0.365 0.000 1.046 24 I HN 0.105 nan 8.210 nan 0.000 0.413 25 N N 0.837 119.526 118.700 -0.017 0.000 2.364 25 N HA -0.111 4.626 4.740 -0.006 0.000 0.183 25 N C 1.849 177.350 175.510 -0.015 0.000 1.022 25 N CA 1.005 54.062 53.050 0.013 0.000 0.883 25 N CB -0.328 38.150 38.487 -0.016 0.000 0.965 25 N HN 0.385 nan 8.380 nan 0.000 0.438 26 L N -0.849 120.269 121.223 -0.175 0.000 2.187 26 L HA -0.118 4.218 4.340 -0.006 0.000 0.213 26 L C 1.189 177.924 176.870 -0.224 0.000 1.100 26 L CA 1.045 55.661 54.840 -0.374 0.000 0.765 26 L CB -0.312 41.192 42.059 -0.925 0.000 0.904 26 L HN 0.075 nan 8.230 nan 0.000 0.437 27 F N -1.176 118.856 119.950 0.137 0.000 2.746 27 F HA 0.163 4.686 4.527 -0.006 0.000 0.297 27 F C 1.144 177.139 175.800 0.325 0.000 1.113 27 F CA -0.537 57.544 58.000 0.134 0.000 1.367 27 F CB 0.106 39.075 39.000 -0.051 0.000 1.111 27 F HN -0.183 nan 8.300 nan 0.000 0.590 28 I N 1.363 122.166 120.570 0.388 0.000 2.598 28 I HA 0.391 4.558 4.170 -0.006 0.000 0.284 28 I C 0.800 177.111 176.117 0.323 0.000 1.140 28 I CA 0.537 62.024 61.300 0.312 0.000 1.420 28 I CB -0.334 37.786 38.000 0.199 0.000 1.387 28 I HN 0.312 nan 8.210 nan 0.000 0.553 29 G N 6.853 115.810 108.800 0.262 0.000 2.362 29 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.288 29 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.288 29 G C -1.298 173.517 174.900 -0.141 0.000 1.305 29 G CA -0.858 44.219 45.100 -0.038 0.000 0.910 29 G HN 0.471 nan 8.290 nan 0.000 0.518 30 N N -0.251 118.182 118.700 -0.446 0.000 2.399 30 N HA 0.716 5.453 4.740 -0.006 0.000 0.295 30 N C -1.371 173.827 175.510 -0.521 0.000 1.048 30 N CA -0.018 52.854 53.050 -0.296 0.000 0.886 30 N CB 1.464 39.855 38.487 -0.162 0.000 1.185 30 N HN 0.545 nan 8.380 nan 0.000 0.487 31 W N 0.024 121.352 121.300 0.047 0.000 3.032 31 W HA 0.525 5.182 4.660 -0.004 0.000 0.335 31 W C -0.382 176.312 176.519 0.293 0.000 1.154 31 W CA -0.535 56.893 57.345 0.139 0.000 1.204 31 W CB 1.385 30.917 29.460 0.120 0.000 1.416 31 W HN 0.183 nan 8.180 nan 0.000 0.521 32 S N 1.767 117.836 115.700 0.616 0.000 2.569 32 S HA 0.466 4.933 4.470 -0.006 0.000 0.280 32 S C -1.409 173.439 174.600 0.414 0.000 1.111 32 S CA -0.965 57.576 58.200 0.567 0.000 0.887 32 S CB 1.947 65.391 63.200 0.406 0.000 1.095 32 S HN 0.452 nan 8.310 nan 0.000 0.476 33 N N 0.497 119.307 118.700 0.182 0.000 2.491 33 N HA 0.246 4.983 4.740 -0.006 0.000 0.274 33 N C -0.235 175.343 175.510 0.113 0.000 1.023 33 N CA -0.249 52.763 53.050 -0.064 0.000 0.902 33 N CB 0.765 38.863 38.487 -0.648 0.000 1.267 33 N HN 0.574 nan 8.380 nan 0.000 0.503 34 H N 2.378 121.445 119.070 -0.004 0.000 2.389 34 H HA -0.042 4.511 4.556 -0.005 0.000 0.299 34 H C 1.129 176.394 175.328 -0.106 0.000 1.081 34 H CA 1.598 57.655 56.048 0.015 0.000 1.345 34 H CB 0.323 30.134 29.762 0.081 0.000 1.393 34 H HN 0.589 nan 8.280 nan 0.000 0.520 35 Q N 0.187 120.004 119.800 0.027 0.000 2.084 35 Q HA -0.006 4.330 4.340 -0.006 0.000 0.202 35 Q C 2.093 178.037 176.000 -0.092 0.000 0.978 35 Q CA 0.945 56.727 55.803 -0.035 0.000 0.844 35 Q CB -0.147 28.565 28.738 -0.042 0.000 0.898 35 Q HN 0.432 nan 8.270 nan 0.000 0.426 36 L N 0.105 121.248 121.223 -0.133 0.000 2.558 36 L HA 0.065 4.402 4.340 -0.006 0.000 0.225 36 L C -0.049 176.677 176.870 -0.241 0.000 1.128 36 L CA -0.034 54.722 54.840 -0.139 0.000 0.868 36 L CB -0.175 41.825 42.059 -0.098 0.000 1.006 36 L HN 0.290 nan 8.230 nan 0.000 0.454 37 Q N 1.355 120.887 119.800 -0.447 0.000 2.443 37 Q HA -0.228 4.109 4.340 -0.006 0.000 0.337 37 Q C -0.064 175.463 176.000 -0.788 0.000 1.401 37 Q CA 0.979 56.149 55.803 -1.055 0.000 0.943 37 Q CB -1.150 27.155 28.738 -0.722 0.000 1.177 37 Q HN 0.452 nan 8.270 nan 0.000 0.394 38 K N 0.225 120.381 120.400 -0.407 0.000 2.498 38 K HA 0.593 4.910 4.320 -0.006 0.000 0.254 38 K C -1.349 175.460 176.600 0.348 0.000 0.933 38 K CA -0.386 55.931 56.287 0.049 0.000 0.806 38 K CB 2.275 34.849 32.500 0.122 0.000 1.301 38 K HN 0.096 nan 8.250 nan 0.000 0.432 39 S N 4.013 119.920 115.700 0.345 0.000 2.568 39 S HA 0.718 5.184 4.470 -0.006 0.000 0.293 39 S C -0.933 173.748 174.600 0.136 0.000 1.089 39 S CA -0.924 57.476 58.200 0.334 0.000 0.945 39 S CB 0.757 64.104 63.200 0.245 0.000 1.077 39 S HN 0.573 nan 8.310 nan 0.000 0.485 40 I N 0.780 121.396 120.570 0.077 0.000 2.545 40 I HA 0.705 4.871 4.170 -0.006 0.000 0.292 40 I C -1.008 175.112 176.117 0.006 0.000 1.040 40 I CA -0.874 60.387 61.300 -0.064 0.000 1.068 40 I CB 1.570 39.435 38.000 -0.225 0.000 1.251 40 I HN 0.655 nan 8.210 nan 0.000 0.424 41 C N 7.862 127.108 119.300 -0.091 0.000 2.291 41 C HA 0.643 5.099 4.460 -0.006 0.000 0.322 41 C C -0.147 174.894 174.990 0.085 0.000 1.205 41 C CA -0.425 58.592 59.018 -0.002 0.000 1.495 41 C CB -0.781 26.904 27.740 -0.092 0.000 2.127 41 C HN 0.744 nan 8.230 nan 0.000 0.452 42 I N 7.369 128.026 120.570 0.145 0.000 2.321 42 I HA 0.580 4.746 4.170 -0.006 0.000 0.291 42 I C 0.175 176.378 176.117 0.142 0.000 0.998 42 I CA -0.140 61.223 61.300 0.105 0.000 1.227 42 I CB 0.538 38.609 38.000 0.119 0.000 1.368 42 I HN 0.507 nan 8.210 nan 0.000 0.466 43 R N 3.247 123.821 120.500 0.124 0.000 2.867 43 R HA 0.362 4.698 4.340 -0.006 0.000 0.268 43 R C -0.830 175.582 176.300 0.187 0.000 1.014 43 R CA -0.978 55.212 56.100 0.150 0.000 0.946 43 R CB 1.598 31.980 30.300 0.136 0.000 1.208 43 R HN 0.625 nan 8.270 nan 0.000 0.477 44 H N 0.288 119.394 119.070 0.060 0.000 2.846 44 H HA 0.345 4.898 4.556 -0.005 0.000 0.278 44 H C 0.129 175.418 175.328 -0.065 0.000 1.117 44 H CA -0.278 55.755 56.048 -0.024 0.000 1.406 44 H CB 0.662 30.374 29.762 -0.084 0.000 1.445 44 H HN 0.715 nan 8.280 nan 0.000 0.469 45 G N 3.550 112.381 108.800 0.052 0.000 2.531 45 G HA2 0.233 4.190 3.960 -0.006 0.000 0.281 45 G HA3 0.233 4.190 3.960 -0.006 0.000 0.281 45 G C -0.688 174.114 174.900 -0.162 0.000 1.382 45 G CA -0.351 44.725 45.100 -0.039 0.000 1.045 45 G HN 0.801 nan 8.290 nan 0.000 0.533 46 D N -3.211 117.129 120.400 -0.100 0.000 2.781 46 D HA 0.263 4.899 4.640 -0.006 0.000 0.295 46 D C 0.043 176.313 176.300 -0.050 0.000 1.143 46 D CA -0.632 53.302 54.000 -0.109 0.000 1.076 46 D CB 0.381 41.096 40.800 -0.141 0.000 1.444 46 D HN 0.158 nan 8.370 nan 0.000 0.567 47 D N -0.993 119.374 120.400 -0.055 0.000 2.348 47 D HA -0.055 4.581 4.640 -0.006 0.000 0.216 47 D C 1.332 177.579 176.300 -0.088 0.000 0.970 47 D CA 1.552 55.517 54.000 -0.058 0.000 0.889 47 D CB -0.081 40.683 40.800 -0.061 0.000 0.912 47 D HN 0.596 nan 8.370 nan 0.000 0.524 48 T N -2.675 111.827 114.554 -0.086 0.000 3.086 48 T HA 0.138 4.484 4.350 -0.006 0.000 0.250 48 T C 0.886 175.508 174.700 -0.130 0.000 1.074 48 T CA -0.411 61.623 62.100 -0.111 0.000 0.988 48 T CB 0.211 69.029 68.868 -0.084 0.000 0.988 48 T HN -0.261 nan 8.240 nan 0.000 0.530 49 S N 1.842 117.494 115.700 -0.081 0.000 2.573 49 S HA 0.241 4.707 4.470 -0.006 0.000 0.277 49 S C -0.049 174.483 174.600 -0.113 0.000 1.346 49 S CA -0.393 57.786 58.200 -0.034 0.000 1.034 49 S CB 0.159 63.375 63.200 0.027 0.000 0.879 49 S HN 0.608 nan 8.310 nan 0.000 0.528 50 H N 1.716 120.779 119.070 -0.011 0.000 2.544 50 H HA 0.302 4.854 4.556 -0.006 0.000 0.365 50 H C 0.735 176.106 175.328 0.071 0.000 1.268 50 H CA -0.139 55.916 56.048 0.011 0.000 1.400 50 H CB 0.253 30.000 29.762 -0.024 0.000 1.538 50 H HN 0.602 nan 8.280 nan 0.000 0.597 51 N N 0.849 119.684 118.700 0.225 0.000 2.725 51 N HA -0.231 4.506 4.740 -0.006 0.000 0.251 51 N C -0.929 174.764 175.510 0.305 0.000 1.031 51 N CA 0.521 53.726 53.050 0.259 0.000 0.720 51 N CB -0.904 37.790 38.487 0.346 0.000 0.930 51 N HN 0.650 nan 8.380 nan 0.000 0.543 52 Q N -0.138 119.798 119.800 0.227 0.000 2.314 52 Q HA 0.349 4.686 4.340 -0.006 0.000 0.258 52 Q C -0.629 175.502 176.000 0.217 0.000 0.954 52 Q CA 0.317 56.313 55.803 0.321 0.000 0.890 52 Q CB 0.595 29.558 28.738 0.375 0.000 1.210 52 Q HN 0.230 nan 8.270 nan 0.000 0.410 53 Y N 0.889 121.293 120.300 0.174 0.000 2.477 53 Y HA 0.263 4.810 4.550 -0.006 0.000 0.347 53 Y C 0.031 175.971 175.900 0.065 0.000 0.981 53 Y CA -1.002 57.118 58.100 0.033 0.000 1.033 53 Y CB 1.479 39.946 38.460 0.012 0.000 1.245 53 Y HN 0.587 nan 8.280 nan 0.000 0.455 54 H N 1.884 120.969 119.070 0.026 0.000 2.573 54 H HA 0.551 5.104 4.556 -0.005 0.000 0.351 54 H C -1.005 174.404 175.328 0.136 0.000 1.163 54 H CA -0.968 55.124 56.048 0.073 0.000 1.205 54 H CB 1.595 31.338 29.762 -0.031 0.000 1.605 54 H HN 0.426 nan 8.280 nan 0.000 0.525 55 I N 3.149 123.838 120.570 0.199 0.000 2.395 55 I HA 0.004 4.170 4.170 -0.006 0.000 0.289 55 I C 1.388 177.592 176.117 0.145 0.000 1.023 55 I CA -0.309 61.067 61.300 0.125 0.000 1.350 55 I CB 1.282 39.307 38.000 0.041 0.000 1.409 55 I HN 0.679 nan 8.210 nan 0.000 0.507 56 L N 5.660 126.960 121.223 0.129 0.000 2.286 56 L HA 0.228 4.564 4.340 -0.006 0.000 0.203 56 L C -0.049 176.969 176.870 0.246 0.000 1.068 56 L CA 0.713 55.646 54.840 0.155 0.000 0.811 56 L CB 0.272 42.387 42.059 0.094 0.000 0.989 56 L HN 0.418 nan 8.230 nan 0.000 0.467 57 F N -0.058 119.905 119.950 0.022 0.000 2.635 57 F HA 0.515 5.040 4.527 -0.004 0.000 0.314 57 F C -1.362 174.439 175.800 0.002 0.000 1.119 57 F CA -1.031 56.976 58.000 0.012 0.000 1.000 57 F CB 1.501 40.506 39.000 0.008 0.000 1.278 57 F HN -0.275 nan 8.300 nan 0.000 0.446 58 I N 4.604 124.720 120.570 -0.756 0.000 2.382 58 I HA 0.275 4.442 4.170 -0.006 0.000 0.286 58 I C -1.099 174.593 176.117 -0.708 0.000 1.002 58 I CA -0.580 60.412 61.300 -0.513 0.000 1.135 58 I CB 1.480 39.273 38.000 -0.344 0.000 1.288 58 I HN 0.391 nan 8.210 nan 0.000 0.448 59 D N 4.952 125.201 120.400 -0.252 0.000 2.485 59 D HA 0.114 4.751 4.640 -0.006 0.000 0.221 59 D C 1.283 177.580 176.300 -0.006 0.000 1.112 59 D CA -0.285 53.717 54.000 0.004 0.000 0.911 59 D CB 1.161 42.184 40.800 0.372 0.000 1.019 59 D HN 0.662 nan 8.370 nan 0.000 0.516 60 T N 0.334 114.835 114.554 -0.089 0.000 2.951 60 T HA -0.022 4.325 4.350 -0.006 0.000 0.268 60 T C 1.794 176.441 174.700 -0.088 0.000 1.073 60 T CA 0.764 62.812 62.100 -0.087 0.000 1.134 60 T CB 0.091 68.893 68.868 -0.109 0.000 0.884 60 T HN 0.229 nan 8.240 nan 0.000 0.479 61 A N 1.385 124.122 122.820 -0.138 0.000 1.968 61 A HA 0.019 4.335 4.320 -0.006 0.000 0.217 61 A C 1.829 179.213 177.584 -0.332 0.000 1.169 61 A CA 1.166 53.035 52.037 -0.280 0.000 0.638 61 A CB -0.659 18.083 19.000 -0.431 0.000 0.812 61 A HN 0.770 nan 8.150 nan 0.000 0.446 62 H N -1.536 117.575 119.070 0.067 0.000 2.672 62 H HA 0.301 4.854 4.556 -0.005 0.000 0.277 62 H C -0.389 175.003 175.328 0.108 0.000 1.074 62 H CA -0.059 56.039 56.048 0.083 0.000 1.173 62 H CB 0.281 30.099 29.762 0.093 0.000 1.558 62 H HN 0.505 nan 8.280 nan 0.000 0.539 63 Q N 0.786 120.680 119.800 0.156 0.000 2.453 63 Q HA -0.227 4.109 4.340 -0.006 0.000 0.330 63 Q C -0.270 175.934 176.000 0.339 0.000 1.417 63 Q CA 0.432 56.334 55.803 0.165 0.000 0.902 63 Q CB -0.786 28.017 28.738 0.108 0.000 1.154 63 Q HN 0.532 nan 8.270 nan 0.000 0.395 64 R N 1.142 121.812 120.500 0.283 0.000 2.651 64 R HA 0.743 5.080 4.340 -0.006 0.000 0.278 64 R C -1.080 175.285 176.300 0.108 0.000 1.010 64 R CA -0.766 55.478 56.100 0.239 0.000 0.896 64 R CB 1.326 31.750 30.300 0.207 0.000 1.211 64 R HN 0.327 nan 8.270 nan 0.000 0.456 65 I N -0.150 120.373 120.570 -0.078 0.000 2.608 65 I HA 0.572 4.739 4.170 -0.006 0.000 0.295 65 I C -1.175 174.957 176.117 0.026 0.000 1.049 65 I CA -1.042 60.225 61.300 -0.055 0.000 1.063 65 I CB 2.401 40.303 38.000 -0.163 0.000 1.248 65 I HN 0.432 nan 8.210 nan 0.000 0.424 66 K N 5.400 125.864 120.400 0.108 0.000 2.207 66 K HA 0.764 5.081 4.320 -0.006 0.000 0.255 66 K C -1.348 175.331 176.600 0.132 0.000 0.941 66 K CA -0.530 55.775 56.287 0.029 0.000 0.825 66 K CB 2.138 34.658 32.500 0.032 0.000 1.119 66 K HN 0.662 nan 8.250 nan 0.000 0.430 67 F N -1.631 118.294 119.950 -0.041 0.000 2.711 67 F HA 0.663 5.188 4.527 -0.005 0.000 0.313 67 F C -0.922 174.862 175.800 -0.027 0.000 1.141 67 F CA -1.037 56.911 58.000 -0.087 0.000 0.941 67 F CB 1.333 40.274 39.000 -0.098 0.000 1.349 67 F HN 0.474 nan 8.300 nan 0.000 0.464 68 S N -0.081 115.601 115.700 -0.030 0.000 2.579 68 S HA 0.780 5.247 4.470 -0.006 0.000 0.272 68 S C -1.171 173.292 174.600 -0.228 0.000 1.141 68 S CA -0.389 57.785 58.200 -0.043 0.000 0.843 68 S CB 1.205 64.301 63.200 -0.172 0.000 1.122 68 S HN 1.334 nan 8.310 nan 0.000 0.468 69 S N 0.468 116.021 115.700 -0.244 0.000 2.617 69 S HA 0.597 5.064 4.470 -0.006 0.000 0.283 69 S C 0.285 174.714 174.600 -0.286 0.000 1.189 69 S CA -0.802 57.056 58.200 -0.570 0.000 1.036 69 S CB -0.040 62.684 63.200 -0.794 0.000 1.014 69 S HN 0.577 nan 8.310 nan 0.000 0.522 70 F N 0.750 120.698 119.950 -0.004 0.000 2.269 70 F HA -0.032 4.492 4.527 -0.005 0.000 0.301 70 F C 1.942 177.745 175.800 0.006 0.000 1.082 70 F CA 0.836 58.863 58.000 0.045 0.000 1.360 70 F CB -0.576 38.438 39.000 0.024 0.000 1.041 70 F HN 0.476 nan 8.300 nan 0.000 0.512 71 D N -0.410 120.057 120.400 0.112 0.000 2.144 71 D HA -0.129 4.508 4.640 -0.006 0.000 0.199 71 D C 0.603 176.939 176.300 0.060 0.000 0.984 71 D CA 1.260 55.303 54.000 0.072 0.000 0.834 71 D CB -0.212 40.611 40.800 0.039 0.000 0.955 71 D HN 0.124 nan 8.370 nan 0.000 0.465 72 N N 0.321 119.046 118.700 0.043 0.000 2.653 72 N HA -0.003 4.734 4.740 -0.006 0.000 0.261 72 N C 0.057 175.587 175.510 0.033 0.000 1.216 72 N CA -0.113 52.965 53.050 0.046 0.000 0.784 72 N CB 0.936 39.455 38.487 0.053 0.000 1.327 72 N HN -0.280 nan 8.380 nan 0.000 0.539 73 E N 0.682 120.906 120.200 0.039 0.000 2.472 73 E HA -0.067 4.280 4.350 -0.006 0.000 0.200 73 E C 0.252 176.859 176.600 0.011 0.000 1.046 73 E CA 0.662 57.081 56.400 0.032 0.000 0.871 73 E CB 0.443 30.183 29.700 0.066 0.000 0.806 73 E HN 0.573 nan 8.360 nan 0.000 0.533 74 E N -0.011 120.192 120.200 0.005 0.000 2.481 74 E HA 0.087 4.433 4.350 -0.006 0.000 0.195 74 E C 0.554 177.126 176.600 -0.047 0.000 1.047 74 E CA 0.097 56.488 56.400 -0.016 0.000 0.867 74 E CB 0.315 30.009 29.700 -0.010 0.000 0.858 74 E HN 0.276 nan 8.360 nan 0.000 0.513 75 I N 1.422 121.959 120.570 -0.055 0.000 2.378 75 I HA 0.266 4.432 4.170 -0.006 0.000 0.291 75 I C -0.057 175.970 176.117 -0.150 0.000 0.992 75 I CA -0.550 60.669 61.300 -0.134 0.000 1.154 75 I CB 1.620 39.520 38.000 -0.166 0.000 1.315 75 I HN -0.251 nan 8.210 nan 0.000 0.448 76 I N 6.235 126.674 120.570 -0.219 0.000 2.359 76 I HA 0.286 4.452 4.170 -0.006 0.000 0.294 76 I C -0.871 175.010 176.117 -0.394 0.000 0.987 76 I CA -0.625 60.544 61.300 -0.217 0.000 1.225 76 I CB 0.920 38.820 38.000 -0.166 0.000 1.366 76 I HN 0.370 nan 8.210 nan 0.000 0.466 77 Y N 6.215 126.203 120.300 -0.520 0.000 2.323 77 Y HA 0.514 5.061 4.550 -0.005 0.000 0.331 77 Y C -0.167 175.270 175.900 -0.771 0.000 1.092 77 Y CA -0.446 57.209 58.100 -0.742 0.000 1.150 77 Y CB 1.173 38.861 38.460 -1.286 0.000 1.200 77 Y HN 0.321 nan 8.280 nan 0.000 0.472 78 I N 4.463 124.831 120.570 -0.337 0.000 2.439 78 I HA 0.328 4.494 4.170 -0.006 0.000 0.285 78 I C -1.016 175.007 176.117 -0.157 0.000 1.021 78 I CA -0.241 60.925 61.300 -0.224 0.000 1.091 78 I CB 1.258 39.175 38.000 -0.138 0.000 1.242 78 I HN 0.368 nan 8.210 nan 0.000 0.439 79 L N 5.592 126.706 121.223 -0.183 0.000 2.322 79 L HA 0.568 4.904 4.340 -0.006 0.000 0.281 79 L C -0.965 175.829 176.870 -0.126 0.000 1.014 79 L CA -0.468 54.228 54.840 -0.240 0.000 0.815 79 L CB 1.715 43.392 42.059 -0.637 0.000 1.247 79 L HN 0.527 nan 8.230 nan 0.000 0.421 80 D N 0.794 121.294 120.400 0.167 0.000 2.498 80 D HA 0.273 4.910 4.640 -0.006 0.000 0.247 80 D C -1.132 175.445 176.300 0.461 0.000 1.070 80 D CA -0.286 53.907 54.000 0.322 0.000 0.842 80 D CB 1.827 42.721 40.800 0.157 0.000 1.361 80 D HN 0.210 nan 8.370 nan 0.000 0.484 81 Y N 1.936 122.410 120.300 0.290 0.000 2.359 81 Y HA 0.170 4.717 4.550 -0.006 0.000 0.330 81 Y C 0.593 176.519 175.900 0.043 0.000 1.143 81 Y CA 0.472 58.580 58.100 0.012 0.000 1.318 81 Y CB 1.186 39.559 38.460 -0.146 0.000 1.234 81 Y HN 0.454 nan 8.280 nan 0.000 0.522 82 D N 1.424 121.577 120.400 -0.412 0.000 2.995 82 D HA 0.050 4.687 4.640 -0.006 0.000 0.289 82 D C -0.438 175.666 176.300 -0.327 0.000 1.116 82 D CA 1.318 55.183 54.000 -0.225 0.000 0.994 82 D CB 0.289 41.020 40.800 -0.116 0.000 1.209 82 D HN 0.744 nan 8.370 nan 0.000 0.458 83 D N -2.543 117.549 120.400 -0.513 0.000 3.103 83 D HA 0.074 4.711 4.640 -0.006 0.000 0.337 83 D C 0.822 176.922 176.300 -0.334 0.000 1.356 83 D CA 0.451 54.266 54.000 -0.309 0.000 0.951 83 D CB 0.032 40.812 40.800 -0.033 0.000 1.438 83 D HN -0.023 nan 8.370 nan 0.000 0.562 84 T N -2.916 111.633 114.554 -0.008 0.000 2.951 84 T HA -0.057 4.289 4.350 -0.006 0.000 0.268 84 T C 1.019 175.772 174.700 0.089 0.000 1.073 84 T CA 1.004 63.162 62.100 0.096 0.000 1.134 84 T CB -0.182 68.757 68.868 0.117 0.000 0.884 84 T HN 0.302 nan 8.240 nan 0.000 0.479 85 Q N 0.541 120.365 119.800 0.040 0.000 2.194 85 Q HA 0.265 4.602 4.340 -0.006 0.000 0.214 85 Q C -0.702 175.158 176.000 -0.234 0.000 0.838 85 Q CA 0.153 55.892 55.803 -0.106 0.000 0.972 85 Q CB 0.546 29.122 28.738 -0.270 0.000 1.131 85 Q HN 0.751 nan 8.270 nan 0.000 0.498 86 H N -0.269 118.912 119.070 0.185 0.000 2.865 86 H HA 0.542 5.095 4.556 -0.005 0.000 0.362 86 H C -0.278 174.961 175.328 -0.148 0.000 1.114 86 H CA -0.697 55.422 56.048 0.119 0.000 1.208 86 H CB 1.822 31.594 29.762 0.016 0.000 1.727 86 H HN 0.026 nan 8.280 nan 0.000 0.534 87 I N -0.290 120.216 120.570 -0.108 0.000 3.108 87 I HA 0.645 4.812 4.170 -0.006 0.000 0.312 87 I C -1.313 174.812 176.117 0.014 0.000 1.095 87 I CA -1.337 59.849 61.300 -0.188 0.000 1.000 87 I CB 2.256 39.977 38.000 -0.466 0.000 1.229 87 I HN 0.317 nan 8.210 nan 0.000 0.454 88 L N 3.063 124.323 121.223 0.061 0.000 2.356 88 L HA 0.578 4.915 4.340 -0.006 0.000 0.277 88 L C -0.531 176.390 176.870 0.084 0.000 0.996 88 L CA -0.376 54.522 54.840 0.095 0.000 0.822 88 L CB 1.895 43.991 42.059 0.062 0.000 1.256 88 L HN 0.629 nan 8.230 nan 0.000 0.413 89 M N 3.820 123.505 119.600 0.142 0.000 2.294 89 M HA 0.436 4.912 4.480 -0.006 0.000 0.335 89 M C -0.950 175.390 176.300 0.067 0.000 1.079 89 M CA -0.193 55.156 55.300 0.081 0.000 0.982 89 M CB 1.821 34.461 32.600 0.066 0.000 1.651 89 M HN 0.650 nan 8.290 nan 0.000 0.437 90 Q N 2.520 122.310 119.800 -0.017 0.000 2.423 90 Q HA 0.686 5.022 4.340 -0.006 0.000 0.278 90 Q C -1.531 174.366 176.000 -0.172 0.000 1.097 90 Q CA -0.723 55.041 55.803 -0.066 0.000 0.809 90 Q CB 2.477 31.174 28.738 -0.068 0.000 1.391 90 Q HN 0.769 nan 8.270 nan 0.000 0.428 91 T N -0.848 113.576 114.554 -0.216 0.000 2.908 91 T HA 0.737 5.083 4.350 -0.006 0.000 0.290 91 T C -0.679 173.873 174.700 -0.247 0.000 1.034 91 T CA -0.766 61.116 62.100 -0.364 0.000 1.010 91 T CB 1.761 70.352 68.868 -0.461 0.000 1.068 91 T HN 0.397 nan 8.240 nan 0.000 0.481 92 S N 0.679 116.226 115.700 -0.254 0.000 2.540 92 S HA 0.610 5.077 4.470 -0.006 0.000 0.275 92 S C -0.727 173.778 174.600 -0.159 0.000 1.123 92 S CA -0.708 57.389 58.200 -0.171 0.000 0.907 92 S CB 1.563 64.676 63.200 -0.145 0.000 1.081 92 S HN 0.825 nan 8.310 nan 0.000 0.476 93 S N 3.339 118.969 115.700 -0.117 0.000 2.528 93 S HA 0.237 4.703 4.470 -0.006 0.000 0.277 93 S C 1.151 175.703 174.600 -0.079 0.000 1.297 93 S CA -0.563 57.581 58.200 -0.093 0.000 1.052 93 S CB 1.292 64.449 63.200 -0.071 0.000 0.917 93 S HN 0.761 nan 8.310 nan 0.000 0.492 94 K N 1.986 122.345 120.400 -0.068 0.000 2.103 94 K HA -0.087 4.229 4.320 -0.006 0.000 0.204 94 K C 0.521 177.096 176.600 -0.042 0.000 1.052 94 K CA 0.887 57.142 56.287 -0.054 0.000 0.945 94 K CB 0.104 32.580 32.500 -0.040 0.000 0.722 94 K HN 0.793 nan 8.250 nan 0.000 0.443 95 Q N -0.458 119.320 119.800 -0.036 0.000 2.322 95 Q HA 0.527 4.863 4.340 -0.006 0.000 0.265 95 Q C -0.223 175.757 176.000 -0.032 0.000 0.985 95 Q CA -0.578 55.208 55.803 -0.030 0.000 0.849 95 Q CB 1.989 30.715 28.738 -0.020 0.000 1.274 95 Q HN 0.219 nan 8.270 nan 0.000 0.449 96 G N 1.637 110.419 108.800 -0.031 0.000 2.655 96 G HA2 -0.119 3.838 3.960 -0.006 0.000 0.680 96 G HA3 -0.119 3.838 3.960 -0.006 0.000 0.680 96 G C -1.006 173.871 174.900 -0.038 0.000 1.302 96 G CA -0.814 44.267 45.100 -0.031 0.000 0.872 96 G HN 0.694 nan 8.290 nan 0.000 0.540 97 I N 1.692 122.240 120.570 -0.036 0.000 2.307 97 I HA 0.631 4.797 4.170 -0.006 0.000 0.289 97 I C 0.753 176.845 176.117 -0.043 0.000 1.021 97 I CA 0.436 61.712 61.300 -0.039 0.000 1.224 97 I CB 1.409 39.389 38.000 -0.034 0.000 1.376 97 I HN 1.335 nan 8.210 nan 0.000 0.470 98 G N 3.394 112.163 108.800 -0.051 0.000 2.030 98 G HA2 0.440 4.396 3.960 -0.006 0.000 0.309 98 G HA3 0.440 4.396 3.960 -0.006 0.000 0.309 98 G C -1.080 173.779 174.900 -0.070 0.000 1.668 98 G CA -0.468 44.599 45.100 -0.055 0.000 0.926 98 G HN 0.347 nan 8.290 nan 0.000 0.652 99 T N 1.310 115.822 114.554 -0.069 0.000 3.071 99 T HA 0.641 4.988 4.350 -0.006 0.000 0.311 99 T C 0.492 175.149 174.700 -0.072 0.000 1.042 99 T CA -0.122 61.930 62.100 -0.081 0.000 1.028 99 T CB 1.524 70.345 68.868 -0.078 0.000 1.068 99 T HN 1.332 nan 8.240 nan 0.000 0.451 100 S N 2.987 118.639 115.700 -0.081 0.000 2.589 100 S HA 0.379 4.846 4.470 -0.006 0.000 0.265 100 S C 0.452 175.022 174.600 -0.050 0.000 1.342 100 S CA -0.788 57.374 58.200 -0.063 0.000 1.005 100 S CB 0.557 63.717 63.200 -0.066 0.000 0.909 100 S HN 0.735 nan 8.310 nan 0.000 0.555 101 R N 0.920 121.397 120.500 -0.038 0.000 2.623 101 R HA 0.198 4.535 4.340 -0.006 0.000 0.271 101 R C -2.516 173.771 176.300 -0.021 0.000 1.043 101 R CA -1.391 54.691 56.100 -0.030 0.000 1.083 101 R CB -0.256 30.028 30.300 -0.028 0.000 0.974 101 R HN 0.446 nan 8.270 nan 0.000 0.436 102 P HA -0.006 nan 4.420 nan 0.000 0.267 102 P C -0.782 176.528 177.300 0.016 0.000 1.209 102 P CA 0.276 63.377 63.100 0.003 0.000 0.763 102 P CB 0.376 32.075 31.700 -0.001 0.000 0.816 103 I N 4.130 124.736 120.570 0.059 0.000 2.336 103 I HA 0.205 4.371 4.170 -0.006 0.000 0.292 103 I C 0.455 176.614 176.117 0.070 0.000 0.991 103 I CA -0.817 60.508 61.300 0.041 0.000 1.227 103 I CB 1.471 39.516 38.000 0.075 0.000 1.366 103 I HN 0.090 nan 8.210 nan 0.000 0.466 104 V N 8.570 128.466 119.914 -0.030 0.000 2.530 104 V HA 0.268 4.385 4.120 -0.006 0.000 0.282 104 V C -1.103 174.975 176.094 -0.027 0.000 1.048 104 V CA -0.021 62.296 62.300 0.029 0.000 0.997 104 V CB 0.792 32.617 31.823 0.003 0.000 0.987 104 V HN 0.523 nan 8.190 nan 0.000 0.477 105 Y N 5.045 125.424 120.300 0.131 0.000 2.376 105 Y HA 0.475 5.021 4.550 -0.006 0.000 0.340 105 Y C 0.321 176.425 175.900 0.338 0.000 0.965 105 Y CA -0.737 57.494 58.100 0.219 0.000 1.078 105 Y CB 1.708 40.275 38.460 0.179 0.000 1.193 105 Y HN 0.738 nan 8.280 nan 0.000 0.452 106 E N 3.174 123.649 120.200 0.459 0.000 2.204 106 E HA 0.424 4.770 4.350 -0.006 0.000 0.276 106 E C -0.688 176.086 176.600 0.290 0.000 0.974 106 E CA -1.213 55.348 56.400 0.268 0.000 0.815 106 E CB 1.632 31.380 29.700 0.081 0.000 1.119 106 E HN 0.558 nan 8.360 nan 0.000 0.393 107 R N 3.313 123.859 120.500 0.076 0.000 2.458 107 R HA 0.057 4.394 4.340 -0.006 0.000 0.303 107 R C -0.264 175.897 176.300 -0.232 0.000 1.013 107 R CA -0.167 55.723 56.100 -0.350 0.000 1.026 107 R CB 0.296 30.286 30.300 -0.517 0.000 0.948 107 R HN 0.606 nan 8.270 nan 0.000 0.417 108 L N 7.897 128.963 121.223 -0.262 0.000 2.407 108 L HA 0.061 4.397 4.340 -0.006 0.000 0.282 108 L C 0.332 177.092 176.870 -0.184 0.000 1.110 108 L CA 0.157 54.905 54.840 -0.154 0.000 0.863 108 L CB 0.509 42.494 42.059 -0.124 0.000 1.207 108 L HN 0.803 nan 8.230 nan 0.000 0.454 109 V N 0.000 119.836 119.914 -0.130 0.000 2.409 109 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 109 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 109 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556