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 2qsa_1_A DATA FIRST_RESID 22 DATA SEQUENCE NAVGFAPELY cGLENcYDVL EVNREEFDKQ KLAKAYRALA RKHHPDRVKN DATA SEQUENCE KEEKLLAEER FRVIATAYET LKDDEAKTNY DYYLDHPDQR FYNYYQYYRL DATA SEQUENCE R 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.070 175.510 -0.733 0.000 1.280 22 N CA 0.000 52.840 53.050 -0.350 0.000 0.885 22 N CB 0.000 38.336 38.487 -0.251 0.000 1.341 23 A N 1.508 123.839 122.820 -0.815 0.000 2.121 23 A HA 0.133 4.453 4.320 -0.001 0.000 0.218 23 A C 2.109 179.358 177.584 -0.558 0.000 1.154 23 A CA 1.759 53.099 52.037 -1.161 0.000 0.679 23 A CB -0.846 17.806 19.000 -0.579 0.000 0.795 23 A HN 0.492 nan 8.150 nan 0.000 0.458 24 V N -1.955 117.766 119.914 -0.321 0.000 2.453 24 V HA -0.157 3.962 4.120 -0.001 0.000 0.252 24 V C 2.211 178.251 176.094 -0.090 0.000 1.068 24 V CA 1.879 64.091 62.300 -0.147 0.000 1.070 24 V CB -1.717 30.049 31.823 -0.095 0.000 0.664 24 V HN 0.425 nan 8.190 nan 0.000 0.461 25 G N -1.193 107.518 108.800 -0.149 0.000 2.813 25 G HA2 0.105 4.065 3.960 -0.001 0.000 0.209 25 G HA3 0.105 4.065 3.960 -0.001 0.000 0.209 25 G C 0.332 175.351 174.900 0.199 0.000 1.150 25 G CA -0.170 44.928 45.100 -0.004 0.000 0.785 25 G HN 0.403 nan 8.290 nan 0.000 0.535 26 F N 0.886 120.839 119.950 0.006 0.000 2.380 26 F HA 0.654 5.181 4.527 0.001 0.000 0.325 26 F C 0.633 176.547 175.800 0.190 0.000 1.136 26 F CA -2.185 55.884 58.000 0.116 0.000 1.171 26 F CB 1.116 40.204 39.000 0.147 0.000 1.230 26 F HN 0.021 nan 8.300 nan 0.000 0.554 27 A N 3.503 126.605 122.820 0.469 0.000 2.276 27 A HA 0.558 4.877 4.320 -0.001 0.000 0.316 27 A C -1.910 175.757 177.584 0.139 0.000 1.229 27 A CA -1.491 50.702 52.037 0.260 0.000 0.851 27 A CB 0.707 19.811 19.000 0.173 0.000 1.165 27 A HN 0.475 nan 8.150 nan 0.000 0.513 28 P HA -0.248 nan 4.420 nan 0.000 0.216 28 P C 1.183 178.470 177.300 -0.022 0.000 1.150 28 P CA 1.892 65.035 63.100 0.072 0.000 0.843 28 P CB 0.230 31.976 31.700 0.077 0.000 0.787 29 E N -1.492 118.662 120.200 -0.076 0.000 2.427 29 E HA -0.031 4.318 4.350 -0.001 0.000 0.196 29 E C 0.126 176.453 176.600 -0.456 0.000 1.028 29 E CA 0.283 56.589 56.400 -0.157 0.000 0.864 29 E CB -0.295 29.373 29.700 -0.053 0.000 0.813 29 E HN 0.127 nan 8.360 nan 0.000 0.514 30 L N 1.432 122.275 121.223 -0.633 0.000 2.322 30 L HA 0.224 4.563 4.340 -0.001 0.000 0.279 30 L C -0.300 176.123 176.870 -0.745 0.000 1.036 30 L CA -0.510 53.569 54.840 -1.268 0.000 0.807 30 L CB 0.294 41.531 42.059 -1.370 0.000 1.226 30 L HN 0.103 nan 8.230 nan 0.000 0.433 31 Y N 0.955 120.825 120.300 -0.716 0.000 2.875 31 Y HA -0.415 4.134 4.550 -0.002 0.000 0.467 31 Y C 1.749 177.508 175.900 -0.234 0.000 1.183 31 Y CA 1.300 59.191 58.100 -0.347 0.000 2.568 31 Y CB -1.491 36.766 38.460 -0.339 0.000 1.216 31 Y HN 0.578 nan 8.280 nan 0.000 0.629 32 c N 1.884 120.489 118.600 0.009 0.000 2.454 32 c HA 0.479 5.049 4.570 -0.001 0.000 0.321 32 c C 1.558 175.683 174.090 0.058 0.000 1.299 32 c CA 0.326 56.656 56.329 0.002 0.000 1.683 32 c CB -1.552 40.953 42.510 -0.008 0.000 1.772 32 c HN 1.193 nan 8.230 nan 0.000 0.596 33 G N 1.580 110.406 108.800 0.044 0.000 2.561 33 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.289 33 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.289 33 G C 0.424 175.473 174.900 0.249 0.000 1.169 33 G CA 0.364 45.519 45.100 0.091 0.000 0.980 33 G HN 0.405 nan 8.290 nan 0.000 0.550 34 L N 1.660 123.030 121.223 0.245 0.000 2.627 34 L HA 0.327 4.666 4.340 -0.001 0.000 0.232 34 L C 0.963 178.041 176.870 0.346 0.000 1.150 34 L CA 0.225 55.264 54.840 0.331 0.000 0.917 34 L CB -0.238 41.926 42.059 0.175 0.000 1.104 34 L HN 0.400 nan 8.230 nan 0.000 0.445 35 E N 0.556 120.951 120.200 0.325 0.000 2.202 35 E HA 0.188 4.537 4.350 -0.001 0.000 0.272 35 E C -0.381 176.465 176.600 0.410 0.000 0.951 35 E CA -0.726 55.860 56.400 0.309 0.000 0.813 35 E CB 1.511 31.313 29.700 0.169 0.000 1.151 35 E HN -0.032 nan 8.360 nan 0.000 0.398 36 N N 1.585 120.566 118.700 0.467 0.000 2.458 36 N HA 0.000 4.740 4.740 -0.001 0.000 0.270 36 N C 0.437 176.118 175.510 0.286 0.000 1.102 36 N CA -0.116 53.208 53.050 0.456 0.000 0.967 36 N CB 0.768 39.548 38.487 0.490 0.000 1.078 36 N HN 0.502 nan 8.380 nan 0.000 0.471 37 c N 3.524 122.230 118.600 0.177 0.000 2.411 37 c HA -0.124 4.445 4.570 -0.001 0.000 0.279 37 c C 1.976 176.061 174.090 -0.010 0.000 1.288 37 c CA 0.341 56.618 56.329 -0.088 0.000 1.764 37 c CB -1.461 40.723 42.510 -0.543 0.000 1.974 37 c HN 0.792 nan 8.230 nan 0.000 0.498 38 Y N 1.553 121.943 120.300 0.150 0.000 2.165 38 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 38 Y C 2.296 178.273 175.900 0.128 0.000 1.155 38 Y CA 1.881 60.073 58.100 0.154 0.000 1.164 38 Y CB -0.615 37.946 38.460 0.169 0.000 0.978 38 Y HN 0.333 nan 8.280 nan 0.000 0.513 39 D N -0.587 119.993 120.400 0.300 0.000 2.144 39 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 39 D C 2.372 178.757 176.300 0.141 0.000 0.978 39 D CA 1.142 55.260 54.000 0.196 0.000 0.833 39 D CB -0.542 40.365 40.800 0.179 0.000 0.961 39 D HN 0.157 nan 8.370 nan 0.000 0.470 40 V N 0.976 120.964 119.914 0.123 0.000 2.324 40 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 40 V C 2.274 178.410 176.094 0.070 0.000 1.060 40 V CA 1.270 63.614 62.300 0.073 0.000 1.042 40 V CB -0.348 31.497 31.823 0.037 0.000 0.650 40 V HN 0.241 nan 8.190 nan 0.000 0.450 41 L N -0.696 120.582 121.223 0.092 0.000 2.592 41 L HA 0.172 4.511 4.340 -0.001 0.000 0.227 41 L C 0.802 177.735 176.870 0.104 0.000 1.127 41 L CA 0.200 55.096 54.840 0.094 0.000 0.884 41 L CB -0.510 41.619 42.059 0.116 0.000 1.065 41 L HN 0.416 nan 8.230 nan 0.000 0.457 42 E N -0.048 120.222 120.200 0.117 0.000 2.360 42 E HA -0.191 4.159 4.350 -0.001 0.000 0.238 42 E C -0.184 176.489 176.600 0.123 0.000 1.186 42 E CA 0.415 56.879 56.400 0.107 0.000 0.719 42 E CB -1.759 27.985 29.700 0.074 0.000 1.236 42 E HN 0.424 nan 8.360 nan 0.000 0.386 43 V N -2.042 117.984 119.914 0.186 0.000 2.994 43 V HA 0.648 4.767 4.120 -0.001 0.000 0.318 43 V C 0.124 176.368 176.094 0.251 0.000 1.085 43 V CA -1.079 61.352 62.300 0.219 0.000 0.998 43 V CB 2.163 34.158 31.823 0.287 0.000 1.063 43 V HN 0.173 nan 8.190 nan 0.000 0.447 44 N N 1.286 120.102 118.700 0.194 0.000 2.424 44 N HA 0.358 5.097 4.740 -0.001 0.000 0.271 44 N C 0.723 176.250 175.510 0.028 0.000 0.985 44 N CA -0.528 52.571 53.050 0.083 0.000 0.921 44 N CB 1.695 40.213 38.487 0.052 0.000 1.149 44 N HN 0.850 nan 8.380 nan 0.000 0.492 45 R N 2.859 123.152 120.500 -0.343 0.000 2.103 45 R HA -0.183 4.157 4.340 -0.001 0.000 0.242 45 R C 1.331 177.544 176.300 -0.146 0.000 1.142 45 R CA 2.096 57.823 56.100 -0.622 0.000 0.960 45 R CB -0.016 29.632 30.300 -1.087 0.000 0.858 45 R HN 0.823 nan 8.270 nan 0.000 0.439 46 E N 0.480 120.620 120.200 -0.101 0.000 2.268 46 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 46 E C 0.632 177.257 176.600 0.042 0.000 0.995 46 E CA 1.440 57.824 56.400 -0.027 0.000 0.836 46 E CB -0.009 29.669 29.700 -0.037 0.000 0.763 46 E HN 0.716 nan 8.360 nan 0.000 0.491 47 E N 0.219 120.464 120.200 0.074 0.000 2.736 47 E HA 0.121 4.470 4.350 -0.001 0.000 0.208 47 E C -0.516 176.167 176.600 0.138 0.000 0.996 47 E CA -0.794 55.658 56.400 0.087 0.000 1.104 47 E CB -0.325 29.405 29.700 0.050 0.000 1.111 47 E HN 0.162 nan 8.360 nan 0.000 0.455 48 F N 3.047 123.030 119.950 0.054 0.000 2.484 48 F HA 0.249 4.775 4.527 -0.001 0.000 0.360 48 F C -0.195 175.657 175.800 0.088 0.000 1.101 48 F CA 0.173 58.238 58.000 0.108 0.000 1.251 48 F CB 0.599 39.701 39.000 0.169 0.000 1.132 48 F HN 0.245 nan 8.300 nan 0.000 0.570 49 D N 2.983 122.929 120.400 -0.757 0.000 2.599 49 D HA 0.233 4.873 4.640 -0.001 0.000 0.252 49 D C -0.351 175.430 176.300 -0.865 0.000 1.232 49 D CA -0.822 52.766 54.000 -0.687 0.000 0.819 49 D CB 1.271 41.954 40.800 -0.194 0.000 1.401 49 D HN 0.415 nan 8.370 nan 0.000 0.429 50 K N -0.557 119.582 120.400 -0.435 0.000 2.217 50 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 50 K C 1.695 178.230 176.600 -0.108 0.000 1.051 50 K CA 0.871 57.026 56.287 -0.220 0.000 0.952 50 K CB 0.075 32.564 32.500 -0.018 0.000 0.736 50 K HN 0.481 nan 8.250 nan 0.000 0.453 51 Q N 1.501 121.238 119.800 -0.105 0.000 2.020 51 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 51 Q C 1.679 177.646 176.000 -0.056 0.000 0.982 51 Q CA 1.594 57.367 55.803 -0.049 0.000 0.838 51 Q CB 0.187 28.901 28.738 -0.040 0.000 0.899 51 Q HN 0.171 nan 8.270 nan 0.000 0.423 52 K N 0.126 120.462 120.400 -0.107 0.000 2.057 52 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 52 K C 2.134 178.703 176.600 -0.053 0.000 1.049 52 K CA 1.144 57.382 56.287 -0.081 0.000 0.931 52 K CB -0.226 32.213 32.500 -0.102 0.000 0.714 52 K HN 0.167 nan 8.250 nan 0.000 0.440 53 L N 1.110 122.276 121.223 -0.096 0.000 2.017 53 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 53 L C 2.242 179.196 176.870 0.141 0.000 1.073 53 L CA 1.820 56.691 54.840 0.053 0.000 0.745 53 L CB -0.561 41.539 42.059 0.068 0.000 0.894 53 L HN 0.129 nan 8.230 nan 0.000 0.432 54 A N -0.691 122.218 122.820 0.148 0.000 1.898 54 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 54 A C 2.455 180.032 177.584 -0.011 0.000 1.181 54 A CA 1.858 53.960 52.037 0.108 0.000 0.620 54 A CB -0.629 18.473 19.000 0.170 0.000 0.819 54 A HN 0.502 nan 8.150 nan 0.000 0.442 55 K N -0.227 120.170 120.400 -0.006 0.000 2.057 55 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 55 K C 2.139 178.704 176.600 -0.057 0.000 1.049 55 K CA 1.227 57.495 56.287 -0.032 0.000 0.931 55 K CB -0.318 32.169 32.500 -0.022 0.000 0.714 55 K HN 0.358 nan 8.250 nan 0.000 0.440 56 A N 0.571 123.371 122.820 -0.033 0.000 1.873 56 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 56 A C 2.075 179.610 177.584 -0.080 0.000 1.186 56 A CA 1.465 53.486 52.037 -0.028 0.000 0.616 56 A CB -0.957 18.059 19.000 0.027 0.000 0.823 56 A HN 0.599 nan 8.150 nan 0.000 0.442 57 Y N 0.784 120.934 120.300 -0.249 0.000 2.097 57 Y HA -0.243 4.308 4.550 0.001 0.000 0.282 57 Y C 2.433 178.138 175.900 -0.325 0.000 1.152 57 Y CA 2.231 60.084 58.100 -0.412 0.000 1.136 57 Y CB -0.430 37.404 38.460 -1.043 0.000 0.975 57 Y HN 0.256 nan 8.280 nan 0.000 0.498 58 R N 0.178 120.366 120.500 -0.520 0.000 2.096 58 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 58 R C 2.575 178.659 176.300 -0.361 0.000 1.127 58 R CA 1.243 57.043 56.100 -0.501 0.000 0.968 58 R CB -0.657 29.527 30.300 -0.192 0.000 0.861 58 R HN 0.483 nan 8.270 nan 0.000 0.440 59 A N 1.000 123.675 122.820 -0.241 0.000 1.873 59 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 59 A C 2.140 179.621 177.584 -0.172 0.000 1.186 59 A CA 1.120 53.060 52.037 -0.162 0.000 0.616 59 A CB -0.446 18.492 19.000 -0.103 0.000 0.823 59 A HN 0.174 nan 8.150 nan 0.000 0.442 60 L N -0.921 120.187 121.223 -0.193 0.000 2.109 60 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 60 L C 3.075 179.867 176.870 -0.131 0.000 1.086 60 L CA 0.808 55.587 54.840 -0.102 0.000 0.760 60 L CB -0.471 41.567 42.059 -0.034 0.000 0.910 60 L HN 0.428 nan 8.230 nan 0.000 0.437 61 A N 0.391 122.967 122.820 -0.408 0.000 1.908 61 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 61 A C 2.374 179.997 177.584 0.065 0.000 1.181 61 A CA 1.611 53.402 52.037 -0.409 0.000 0.627 61 A CB -0.469 18.000 19.000 -0.886 0.000 0.818 61 A HN 0.329 nan 8.150 nan 0.000 0.445 62 R N -0.511 119.956 120.500 -0.055 0.000 2.081 62 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 62 R C 2.399 178.707 176.300 0.013 0.000 1.131 62 R CA 1.612 57.718 56.100 0.009 0.000 0.960 62 R CB -0.339 29.920 30.300 -0.068 0.000 0.856 62 R HN 0.622 nan 8.270 nan 0.000 0.436 63 K N 0.176 120.523 120.400 -0.088 0.000 2.103 63 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 63 K C 1.162 177.609 176.600 -0.256 0.000 1.048 63 K CA 1.381 57.536 56.287 -0.220 0.000 0.930 63 K CB 0.081 32.358 32.500 -0.370 0.000 0.716 63 K HN 0.342 nan 8.250 nan 0.000 0.444 64 H N -1.121 118.021 119.070 0.120 0.000 2.549 64 H HA 0.029 4.585 4.556 -0.001 0.000 0.279 64 H C -0.424 175.080 175.328 0.294 0.000 1.018 64 H CA -0.118 56.035 56.048 0.174 0.000 1.175 64 H CB -0.236 29.606 29.762 0.133 0.000 1.485 64 H HN 0.280 nan 8.280 nan 0.000 0.543 65 H N 3.390 122.623 119.070 0.271 0.000 2.886 65 H HA 0.023 4.578 4.556 -0.001 0.000 0.329 65 H C -1.176 174.160 175.328 0.014 0.000 1.044 65 H CA -1.383 54.740 56.048 0.125 0.000 1.456 65 H CB 1.365 31.160 29.762 0.056 0.000 1.464 65 H HN 0.030 nan 8.280 nan 0.000 0.573 66 P HA -0.142 nan 4.420 nan 0.000 0.222 66 P C 0.495 177.866 177.300 0.118 0.000 1.147 66 P CA 0.895 63.987 63.100 -0.013 0.000 0.790 66 P CB 0.430 32.047 31.700 -0.137 0.000 0.780 67 D N -0.076 120.540 120.400 0.359 0.000 2.263 67 D HA -0.104 4.536 4.640 -0.001 0.000 0.208 67 D C 1.956 178.298 176.300 0.069 0.000 0.971 67 D CA 0.724 54.821 54.000 0.162 0.000 0.867 67 D CB -0.433 40.401 40.800 0.057 0.000 0.929 67 D HN 0.217 nan 8.370 nan 0.000 0.492 68 R N 0.125 120.676 120.500 0.085 0.000 2.307 68 R HA 0.048 4.388 4.340 -0.001 0.000 0.199 68 R C 0.361 176.678 176.300 0.028 0.000 1.000 68 R CA 0.156 56.277 56.100 0.036 0.000 1.023 68 R CB 0.437 30.758 30.300 0.034 0.000 0.908 68 R HN 0.133 nan 8.270 nan 0.000 0.473 69 V N -2.353 117.583 119.914 0.036 0.000 2.680 69 V HA 0.358 4.478 4.120 -0.001 0.000 0.309 69 V C 0.561 176.666 176.094 0.019 0.000 1.052 69 V CA -1.076 61.239 62.300 0.025 0.000 0.908 69 V CB 2.438 34.279 31.823 0.030 0.000 1.001 69 V HN -0.202 nan 8.190 nan 0.000 0.431 70 K N 2.286 122.694 120.400 0.013 0.000 2.044 70 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 70 K C 0.917 177.522 176.600 0.008 0.000 1.049 70 K CA 1.263 57.556 56.287 0.009 0.000 0.945 70 K CB -0.318 32.185 32.500 0.005 0.000 0.724 70 K HN 0.972 nan 8.250 nan 0.000 0.440 71 N N 1.855 120.560 118.700 0.009 0.000 2.513 71 N HA -0.037 4.702 4.740 -0.001 0.000 0.274 71 N C 0.809 176.323 175.510 0.006 0.000 1.189 71 N CA 0.061 53.115 53.050 0.007 0.000 0.975 71 N CB 1.601 40.093 38.487 0.007 0.000 1.157 71 N HN -0.009 nan 8.380 nan 0.000 0.465 72 K N 1.655 122.058 120.400 0.004 0.000 2.044 72 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 72 K C 0.930 177.531 176.600 0.003 0.000 1.049 72 K CA 1.977 58.265 56.287 0.001 0.000 0.927 72 K CB -0.064 32.437 32.500 0.000 0.000 0.713 72 K HN 0.568 nan 8.250 nan 0.000 0.443 73 E N 0.854 121.058 120.200 0.006 0.000 2.051 73 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 73 E C 2.088 178.695 176.600 0.012 0.000 0.991 73 E CA 1.486 57.891 56.400 0.008 0.000 0.799 73 E CB -0.100 29.606 29.700 0.009 0.000 0.748 73 E HN 0.378 nan 8.360 nan 0.000 0.449 74 E N 0.715 120.924 120.200 0.015 0.000 2.152 74 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 74 E C 1.795 178.409 176.600 0.023 0.000 0.983 74 E CA 0.689 57.102 56.400 0.022 0.000 0.818 74 E CB -0.081 29.634 29.700 0.024 0.000 0.758 74 E HN 0.288 nan 8.360 nan 0.000 0.467 75 K N 0.527 120.934 120.400 0.013 0.000 2.057 75 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 75 K C 2.342 178.939 176.600 -0.006 0.000 1.049 75 K CA 0.726 57.014 56.287 0.002 0.000 0.931 75 K CB -0.141 32.354 32.500 -0.008 0.000 0.714 75 K HN 0.091 nan 8.250 nan 0.000 0.440 76 L N 0.872 122.095 121.223 -0.002 0.000 2.046 76 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 76 L C 2.311 179.188 176.870 0.012 0.000 1.077 76 L CA 1.092 55.932 54.840 -0.001 0.000 0.747 76 L CB -0.450 41.610 42.059 0.002 0.000 0.896 76 L HN 0.175 nan 8.230 nan 0.000 0.432 77 L N -0.545 120.691 121.223 0.022 0.000 2.093 77 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 77 L C 2.864 179.765 176.870 0.052 0.000 1.085 77 L CA 0.994 55.854 54.840 0.033 0.000 0.755 77 L CB -0.700 41.380 42.059 0.036 0.000 0.904 77 L HN 0.233 nan 8.230 nan 0.000 0.435 78 A N 0.068 122.925 122.820 0.062 0.000 1.873 78 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 78 A C 2.158 179.803 177.584 0.102 0.000 1.186 78 A CA 1.480 53.582 52.037 0.109 0.000 0.616 78 A CB -0.409 18.649 19.000 0.096 0.000 0.823 78 A HN 0.416 nan 8.150 nan 0.000 0.442 79 E N -0.518 119.698 120.200 0.027 0.000 2.085 79 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 79 E C 2.053 178.699 176.600 0.077 0.000 0.994 79 E CA 1.291 57.696 56.400 0.008 0.000 0.801 79 E CB -0.173 29.494 29.700 -0.056 0.000 0.743 79 E HN 0.825 nan 8.360 nan 0.000 0.453 80 E N 0.899 121.128 120.200 0.050 0.000 2.058 80 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 80 E C 2.210 178.833 176.600 0.039 0.000 0.997 80 E CA 1.220 57.644 56.400 0.041 0.000 0.801 80 E CB 0.063 29.777 29.700 0.025 0.000 0.746 80 E HN -0.064 nan 8.360 nan 0.000 0.450 81 R N -0.040 120.474 120.500 0.023 0.000 2.073 81 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 81 R C 2.121 178.401 176.300 -0.033 0.000 1.120 81 R CA 1.395 57.451 56.100 -0.074 0.000 0.967 81 R CB -1.058 29.101 30.300 -0.236 0.000 0.862 81 R HN 0.301 nan 8.270 nan 0.000 0.436 82 F N 1.121 121.037 119.950 -0.058 0.000 2.120 82 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 82 F C 2.022 177.830 175.800 0.013 0.000 1.095 82 F CA 1.849 59.847 58.000 -0.003 0.000 1.249 82 F CB -0.057 38.932 39.000 -0.018 0.000 0.995 82 F HN -0.007 nan 8.300 nan 0.000 0.480 83 R N -0.320 120.329 120.500 0.247 0.000 2.091 83 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 83 R C 2.064 178.389 176.300 0.042 0.000 1.136 83 R CA 1.816 58.007 56.100 0.151 0.000 0.959 83 R CB -0.823 29.538 30.300 0.103 0.000 0.856 83 R HN 0.271 nan 8.270 nan 0.000 0.437 84 V N 1.359 121.273 119.914 0.000 0.000 2.307 84 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 84 V C 2.353 178.418 176.094 -0.048 0.000 1.045 84 V CA 1.397 63.681 62.300 -0.027 0.000 1.024 84 V CB -0.463 31.340 31.823 -0.035 0.000 0.651 84 V HN 0.216 nan 8.190 nan 0.000 0.449 85 I N 1.093 121.605 120.570 -0.096 0.000 2.151 85 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 85 I C 2.714 178.828 176.117 -0.006 0.000 1.080 85 I CA 2.242 63.488 61.300 -0.091 0.000 1.339 85 I CB -1.728 36.133 38.000 -0.233 0.000 1.039 85 I HN 0.335 nan 8.210 nan 0.000 0.409 86 A N 0.136 122.919 122.820 -0.061 0.000 1.898 86 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 86 A C 2.435 180.011 177.584 -0.012 0.000 1.181 86 A CA 2.256 54.302 52.037 0.015 0.000 0.620 86 A CB -1.083 17.959 19.000 0.071 0.000 0.819 86 A HN 0.419 nan 8.150 nan 0.000 0.442 87 T N 0.361 114.903 114.554 -0.020 0.000 2.720 87 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 87 T C 2.202 176.848 174.700 -0.089 0.000 1.037 87 T CA 1.654 63.724 62.100 -0.049 0.000 1.144 87 T CB -0.439 68.407 68.868 -0.038 0.000 0.864 87 T HN 0.599 nan 8.240 nan 0.000 0.444 88 A N 0.375 123.151 122.820 -0.073 0.000 1.902 88 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 88 A C 2.116 179.651 177.584 -0.080 0.000 1.181 88 A CA 1.511 53.476 52.037 -0.119 0.000 0.623 88 A CB -0.934 18.033 19.000 -0.055 0.000 0.818 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 Y N 1.189 121.377 120.300 -0.186 0.000 2.200 89 Y HA -0.172 4.379 4.550 0.002 0.000 0.290 89 Y C 2.437 178.188 175.900 -0.249 0.000 1.137 89 Y CA 1.772 59.723 58.100 -0.249 0.000 1.163 89 Y CB -0.472 37.666 38.460 -0.536 0.000 0.988 89 Y HN 0.651 nan 8.280 nan 0.000 0.518 90 E N -1.343 118.707 120.200 -0.249 0.000 2.085 90 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 90 E C 1.766 178.211 176.600 -0.258 0.000 0.994 90 E CA 2.025 58.253 56.400 -0.286 0.000 0.801 90 E CB -0.600 28.993 29.700 -0.179 0.000 0.743 90 E HN 0.369 nan 8.360 nan 0.000 0.453 91 T N 1.093 115.507 114.554 -0.233 0.000 2.821 91 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 91 T C 1.795 176.314 174.700 -0.302 0.000 1.046 91 T CA 1.225 63.172 62.100 -0.254 0.000 1.139 91 T CB -0.052 68.575 68.868 -0.402 0.000 0.871 91 T HN 0.160 nan 8.240 nan 0.000 0.454 92 L N 0.657 121.694 121.223 -0.310 0.000 2.416 92 L HA 0.170 4.509 4.340 -0.001 0.000 0.216 92 L C 2.493 179.299 176.870 -0.108 0.000 1.098 92 L CA 0.590 55.279 54.840 -0.251 0.000 0.840 92 L CB -0.253 41.683 42.059 -0.204 0.000 0.981 92 L HN 0.312 nan 8.230 nan 0.000 0.462 93 K N -0.799 119.455 120.400 -0.244 0.000 2.243 93 K HA -0.038 4.282 4.320 -0.001 0.000 0.201 93 K C 0.683 177.179 176.600 -0.174 0.000 1.051 93 K CA 0.344 56.474 56.287 -0.261 0.000 0.970 93 K CB 0.017 32.062 32.500 -0.759 0.000 0.755 93 K HN -0.002 nan 8.250 nan 0.000 0.465 94 D N 1.847 122.133 120.400 -0.191 0.000 2.325 94 D HA -0.009 4.631 4.640 -0.001 0.000 0.251 94 D C -0.171 176.081 176.300 -0.081 0.000 1.196 94 D CA -0.074 53.847 54.000 -0.131 0.000 0.866 94 D CB 1.237 41.951 40.800 -0.143 0.000 1.101 94 D HN 0.048 nan 8.370 nan 0.000 0.476 95 D N 3.533 123.905 120.400 -0.046 0.000 2.123 95 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 95 D C 1.488 177.774 176.300 -0.023 0.000 0.992 95 D CA 1.378 55.365 54.000 -0.022 0.000 0.833 95 D CB 0.249 41.049 40.800 0.000 0.000 0.954 95 D HN 0.552 nan 8.370 nan 0.000 0.455 96 E N 0.705 120.888 120.200 -0.028 0.000 2.047 96 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 96 E C 2.085 178.678 176.600 -0.011 0.000 0.987 96 E CA 1.166 57.555 56.400 -0.019 0.000 0.799 96 E CB -0.381 29.299 29.700 -0.033 0.000 0.752 96 E HN 0.241 nan 8.360 nan 0.000 0.449 97 A N 1.140 123.941 122.820 -0.032 0.000 1.902 97 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 97 A C 2.102 179.690 177.584 0.006 0.000 1.181 97 A CA 1.901 53.938 52.037 -0.001 0.000 0.623 97 A CB -0.466 18.507 19.000 -0.045 0.000 0.818 97 A HN 0.148 nan 8.150 nan 0.000 0.443 98 K N -1.025 119.346 120.400 -0.049 0.000 2.057 98 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 98 K C 2.006 178.618 176.600 0.020 0.000 1.050 98 K CA 1.744 57.992 56.287 -0.065 0.000 0.935 98 K CB -0.304 32.100 32.500 -0.160 0.000 0.715 98 K HN 0.430 nan 8.250 nan 0.000 0.439 99 T N 1.487 116.059 114.554 0.029 0.000 2.746 99 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 99 T C 1.515 176.302 174.700 0.146 0.000 1.039 99 T CA 1.465 63.612 62.100 0.079 0.000 1.142 99 T CB -0.307 68.599 68.868 0.065 0.000 0.866 99 T HN 0.299 nan 8.240 nan 0.000 0.444 100 N N 0.441 119.218 118.700 0.127 0.000 2.120 100 N HA -0.083 4.656 4.740 -0.001 0.000 0.188 100 N C 1.530 177.164 175.510 0.206 0.000 1.024 100 N CA 0.998 54.157 53.050 0.182 0.000 0.852 100 N CB -0.603 37.979 38.487 0.160 0.000 1.003 100 N HN 0.410 nan 8.380 nan 0.000 0.424 101 Y N 2.098 122.326 120.300 -0.119 0.000 2.145 101 Y HA -0.174 4.374 4.550 -0.002 0.000 0.286 101 Y C 1.715 177.591 175.900 -0.038 0.000 1.145 101 Y CA 1.515 59.382 58.100 -0.388 0.000 1.148 101 Y CB -0.427 37.685 38.460 -0.581 0.000 0.981 101 Y HN 0.006 nan 8.280 nan 0.000 0.507 102 D N -1.171 119.238 120.400 0.014 0.000 2.149 102 D HA -0.244 4.396 4.640 -0.001 0.000 0.198 102 D C 2.001 178.335 176.300 0.057 0.000 0.990 102 D CA 1.583 55.584 54.000 0.002 0.000 0.839 102 D CB -0.792 40.055 40.800 0.077 0.000 0.948 102 D HN 0.484 nan 8.370 nan 0.000 0.460 103 Y N 0.089 120.457 120.300 0.113 0.000 2.145 103 Y HA -0.329 4.223 4.550 0.003 0.000 0.286 103 Y C 2.382 178.478 175.900 0.326 0.000 1.145 103 Y CA 1.552 59.828 58.100 0.294 0.000 1.148 103 Y CB -0.413 38.242 38.460 0.325 0.000 0.981 103 Y HN -0.011 nan 8.280 nan 0.000 0.507 104 Y N 0.355 120.807 120.300 0.252 0.000 2.128 104 Y HA -0.305 4.245 4.550 0.001 0.000 0.284 104 Y C 2.004 177.851 175.900 -0.088 0.000 1.154 104 Y CA 1.967 60.130 58.100 0.106 0.000 1.149 104 Y CB -0.757 37.694 38.460 -0.015 0.000 0.976 104 Y HN 0.158 nan 8.280 nan 0.000 0.505 105 L N -0.098 120.891 121.223 -0.390 0.000 2.042 105 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 105 L C 1.904 178.588 176.870 -0.310 0.000 1.076 105 L CA 1.745 56.326 54.840 -0.432 0.000 0.749 105 L CB -0.589 41.250 42.059 -0.367 0.000 0.893 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 D N -1.814 118.381 120.400 -0.342 0.000 2.277 106 D HA -0.041 4.598 4.640 -0.001 0.000 0.208 106 D C 0.781 176.584 176.300 -0.829 0.000 0.962 106 D CA 1.011 54.664 54.000 -0.578 0.000 0.865 106 D CB 0.123 40.509 40.800 -0.690 0.000 0.939 106 D HN 0.400 nan 8.370 nan 0.000 0.510 107 H N -0.476 118.435 119.070 -0.265 0.000 2.511 107 H HA 0.154 4.710 4.556 -0.000 0.000 0.228 107 H C -1.766 173.546 175.328 -0.026 0.000 1.424 107 H CA -1.088 54.845 56.048 -0.192 0.000 1.321 107 H CB 1.360 30.896 29.762 -0.376 0.000 1.720 107 H HN 0.066 nan 8.280 nan 0.000 0.512 108 P HA -0.157 nan 4.420 nan 0.000 0.222 108 P C 0.538 177.922 177.300 0.139 0.000 1.147 108 P CA 1.108 64.226 63.100 0.029 0.000 0.790 108 P CB 0.280 31.957 31.700 -0.037 0.000 0.780 109 D N -0.751 119.724 120.400 0.124 0.000 2.264 109 D HA -0.131 4.508 4.640 -0.001 0.000 0.208 109 D C 1.225 177.641 176.300 0.194 0.000 0.966 109 D CA 0.691 54.772 54.000 0.135 0.000 0.864 109 D CB -0.952 39.905 40.800 0.094 0.000 0.933 109 D HN 0.103 nan 8.370 nan 0.000 0.499 110 Q N 0.799 120.760 119.800 0.268 0.000 3.247 110 Q HA 0.121 4.461 4.340 -0.001 0.000 0.326 110 Q C 0.991 177.247 176.000 0.428 0.000 1.402 110 Q CA -0.081 55.926 55.803 0.340 0.000 0.994 110 Q CB 0.517 29.500 28.738 0.408 0.000 1.647 110 Q HN 0.419 nan 8.270 nan 0.000 0.523 111 R N 0.251 120.955 120.500 0.340 0.000 2.080 111 R HA -0.169 4.171 4.340 -0.001 0.000 0.236 111 R C 1.601 178.111 176.300 0.350 0.000 1.137 111 R CA 1.345 57.648 56.100 0.337 0.000 0.943 111 R CB -0.130 30.264 30.300 0.157 0.000 0.846 111 R HN 0.377 nan 8.270 nan 0.000 0.431 112 F N 0.175 120.233 119.950 0.180 0.000 2.102 112 F HA -0.268 4.257 4.527 -0.004 0.000 0.298 112 F C 2.173 178.161 175.800 0.313 0.000 1.105 112 F CA 1.777 59.881 58.000 0.174 0.000 1.239 112 F CB -0.448 38.613 39.000 0.102 0.000 0.991 112 F HN 0.122 nan 8.300 nan 0.000 0.474 113 Y N 1.497 122.091 120.300 0.490 0.000 2.128 113 Y HA -0.309 4.240 4.550 -0.001 0.000 0.284 113 Y C 2.297 178.423 175.900 0.378 0.000 1.154 113 Y CA 2.220 60.560 58.100 0.400 0.000 1.149 113 Y CB -0.828 37.798 38.460 0.277 0.000 0.976 113 Y HN 0.044 nan 8.280 nan 0.000 0.505 114 N N -0.791 118.173 118.700 0.441 0.000 2.120 114 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 114 N C 1.703 177.319 175.510 0.176 0.000 1.024 114 N CA 1.700 54.957 53.050 0.345 0.000 0.852 114 N CB -0.886 37.953 38.487 0.586 0.000 1.003 114 N HN 0.415 nan 8.380 nan 0.000 0.424 115 Y N 0.297 120.618 120.300 0.034 0.000 2.145 115 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 115 Y C 2.391 178.300 175.900 0.014 0.000 1.145 115 Y CA 1.041 59.128 58.100 -0.021 0.000 1.148 115 Y CB -0.947 37.494 38.460 -0.032 0.000 0.981 115 Y HN 0.119 nan 8.280 nan 0.000 0.507 116 Y N 0.964 121.259 120.300 -0.009 0.000 2.128 116 Y HA -0.317 4.230 4.550 -0.005 0.000 0.284 116 Y C 2.314 178.168 175.900 -0.077 0.000 1.154 116 Y CA 1.964 60.037 58.100 -0.045 0.000 1.149 116 Y CB -0.393 38.069 38.460 0.002 0.000 0.976 116 Y HN 0.080 nan 8.280 nan 0.000 0.505 117 Q N -0.867 118.815 119.800 -0.196 0.000 2.124 117 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 117 Q C 2.148 178.000 176.000 -0.247 0.000 0.977 117 Q CA 1.933 57.560 55.803 -0.293 0.000 0.850 117 Q CB -1.166 27.396 28.738 -0.294 0.000 0.901 117 Q HN 0.723 nan 8.270 nan 0.000 0.429 118 Y N 0.411 120.484 120.300 -0.379 0.000 2.114 118 Y HA -0.297 4.255 4.550 0.003 0.000 0.284 118 Y C 1.931 177.480 175.900 -0.585 0.000 1.143 118 Y CA 1.653 59.389 58.100 -0.608 0.000 1.135 118 Y CB -0.531 37.322 38.460 -1.013 0.000 0.980 118 Y HN 0.020 nan 8.280 nan 0.000 0.499 119 Y N 0.094 120.202 120.300 -0.319 0.000 2.242 119 Y HA -0.126 4.421 4.550 -0.004 0.000 0.291 119 Y C 2.804 178.465 175.900 -0.397 0.000 1.137 119 Y CA 1.623 59.501 58.100 -0.370 0.000 1.181 119 Y CB -0.675 37.670 38.460 -0.191 0.000 0.989 119 Y HN 0.071 nan 8.280 nan 0.000 0.527 120 R N 0.204 120.491 120.500 -0.356 0.000 2.091 120 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 120 R C 2.096 178.227 176.300 -0.283 0.000 1.136 120 R CA 1.598 57.458 56.100 -0.401 0.000 0.959 120 R CB -0.627 29.290 30.300 -0.638 0.000 0.856 120 R HN 0.356 nan 8.270 nan 0.000 0.437 121 L N 0.775 121.816 121.223 -0.304 0.000 2.093 121 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 121 L C 0.984 177.703 176.870 -0.253 0.000 1.085 121 L CA 1.405 56.096 54.840 -0.249 0.000 0.755 121 L CB -0.086 41.826 42.059 -0.246 0.000 0.904 121 L HN 0.094 nan 8.230 nan 0.000 0.435 122 R N 0.000 120.304 120.500 -0.327 0.000 2.786 122 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 122 R CA 0.000 55.927 56.100 -0.288 0.000 0.921 122 R CB 0.000 30.053 30.300 -0.411 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535