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 1lky_1_F DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKDLLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.689 174.600 0.148 0.000 0.000 15 S CA 0.000 58.261 58.200 0.101 0.000 0.000 15 S CB 0.000 63.271 63.200 0.119 0.000 0.000 16 I N 3.237 123.931 120.570 0.208 0.000 2.313 16 I HA 0.457 4.626 4.170 -0.001 0.000 0.286 16 I C -0.027 176.255 176.117 0.275 0.000 1.091 16 I CA 0.197 61.691 61.300 0.324 0.000 1.216 16 I CB 0.204 38.427 38.000 0.372 0.000 1.434 16 I HN 0.297 nan 8.210 nan 0.000 0.487 17 R N 6.618 127.298 120.500 0.300 0.000 2.288 17 R HA 0.583 4.922 4.340 -0.001 0.000 0.326 17 R C -1.102 175.266 176.300 0.113 0.000 0.959 17 R CA -0.557 55.650 56.100 0.178 0.000 0.834 17 R CB 1.041 31.426 30.300 0.142 0.000 1.157 17 R HN 0.483 nan 8.270 nan 0.000 0.470 18 L N 5.875 127.012 121.223 -0.144 0.000 2.399 18 L HA 0.448 4.787 4.340 -0.001 0.000 0.266 18 L C -1.872 174.789 176.870 -0.348 0.000 1.114 18 L CA -2.229 52.273 54.840 -0.564 0.000 0.804 18 L CB 1.234 43.020 42.059 -0.456 0.000 1.146 18 L HN 0.480 nan 8.230 nan 0.000 0.451 19 P HA -0.037 nan 4.420 nan 0.000 0.266 19 P C 0.077 177.314 177.300 -0.106 0.000 1.195 19 P CA 0.098 63.091 63.100 -0.178 0.000 0.768 19 P CB 0.816 32.424 31.700 -0.153 0.000 0.838 20 A N 3.127 125.931 122.820 -0.027 0.000 1.927 20 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 20 A C 2.090 179.691 177.584 0.029 0.000 1.185 20 A CA 1.967 54.007 52.037 0.004 0.000 0.639 20 A CB -1.779 17.236 19.000 0.025 0.000 0.820 20 A HN 0.794 nan 8.150 nan 0.000 0.451 21 H N -0.441 118.597 119.070 -0.053 0.000 2.422 21 H HA 0.003 4.559 4.556 -0.001 0.000 0.298 21 H C 1.023 176.320 175.328 -0.051 0.000 1.098 21 H CA 1.463 57.483 56.048 -0.047 0.000 1.315 21 H CB -0.065 29.662 29.762 -0.060 0.000 1.382 21 H HN 0.447 nan 8.280 nan 0.000 0.523 22 L N 0.878 121.916 121.223 -0.309 0.000 2.741 22 L HA 0.195 4.535 4.340 -0.001 0.000 0.237 22 L C 1.565 178.444 176.870 0.016 0.000 1.178 22 L CA -0.063 54.576 54.840 -0.334 0.000 0.973 22 L CB 0.238 41.999 42.059 -0.498 0.000 1.255 22 L HN 0.051 nan 8.230 nan 0.000 0.498 23 R N 0.877 121.376 120.500 -0.001 0.000 2.335 23 R HA 0.167 4.507 4.340 -0.001 0.000 0.223 23 R C 0.493 176.839 176.300 0.077 0.000 0.940 23 R CA -0.022 56.102 56.100 0.041 0.000 1.086 23 R CB 0.022 30.326 30.300 0.006 0.000 1.073 23 R HN 0.363 nan 8.270 nan 0.000 0.504 24 L N -1.914 119.392 121.223 0.138 0.000 2.448 24 L HA 0.342 4.681 4.340 -0.001 0.000 0.258 24 L C -0.116 176.806 176.870 0.087 0.000 1.104 24 L CA -1.011 53.913 54.840 0.141 0.000 0.800 24 L CB 0.472 42.640 42.059 0.182 0.000 1.241 24 L HN -0.107 nan 8.230 nan 0.000 0.472 25 Q N 0.794 120.629 119.800 0.057 0.000 2.263 25 Q HA 0.055 4.394 4.340 -0.001 0.000 0.289 25 Q C -1.701 173.966 176.000 -0.555 0.000 1.061 25 Q CA -1.150 54.512 55.803 -0.234 0.000 0.927 25 Q CB 0.766 29.318 28.738 -0.310 0.000 1.154 25 Q HN 0.487 nan 8.270 nan 0.000 0.378 26 P HA -0.250 nan 4.420 nan 0.000 0.218 26 P C 1.083 177.803 177.300 -0.967 0.000 1.154 26 P CA 1.079 63.133 63.100 -1.744 0.000 0.872 26 P CB 0.091 30.924 31.700 -1.446 0.000 0.790 27 I N -1.950 118.197 120.570 -0.705 0.000 2.399 27 I HA -0.257 3.912 4.170 -0.001 0.000 0.254 27 I C 1.695 177.581 176.117 -0.385 0.000 1.146 27 I CA 1.630 62.605 61.300 -0.541 0.000 1.412 27 I CB -0.665 36.946 38.000 -0.648 0.000 1.076 27 I HN 0.041 nan 8.210 nan 0.000 0.432 28 Y N -1.895 118.318 120.300 -0.144 0.000 2.523 28 Y HA -0.038 4.511 4.550 -0.001 0.000 0.279 28 Y C 0.624 176.601 175.900 0.128 0.000 1.139 28 Y CA -0.969 57.127 58.100 -0.007 0.000 1.296 28 Y CB -0.203 38.258 38.460 0.002 0.000 1.045 28 Y HN -0.000 nan 8.280 nan 0.000 0.538 29 W N 2.605 123.920 121.300 0.026 0.000 2.314 29 W HA 0.056 4.716 4.660 -0.000 0.000 0.339 29 W C 0.936 177.470 176.519 0.025 0.000 1.293 29 W CA -0.526 56.812 57.345 -0.012 0.000 1.288 29 W CB -0.024 29.386 29.460 -0.083 0.000 1.186 29 W HN -0.061 nan 8.180 nan 0.000 0.566 30 S N 2.685 118.530 115.700 0.242 0.000 2.713 30 S HA 0.467 4.936 4.470 -0.001 0.000 0.277 30 S C 1.185 175.876 174.600 0.150 0.000 1.168 30 S CA -0.656 57.643 58.200 0.165 0.000 0.994 30 S CB 1.474 64.749 63.200 0.125 0.000 1.054 30 S HN 0.335 nan 8.310 nan 0.000 0.555 31 R N 0.921 121.497 120.500 0.126 0.000 2.096 31 R HA -0.059 4.280 4.340 -0.001 0.000 0.240 31 R C 1.875 178.242 176.300 0.111 0.000 1.139 31 R CA 2.044 58.218 56.100 0.123 0.000 0.952 31 R CB -1.236 29.125 30.300 0.101 0.000 0.854 31 R HN 0.890 nan 8.270 nan 0.000 0.436 32 D N 0.114 120.568 120.400 0.090 0.000 2.117 32 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 32 D C 1.101 177.433 176.300 0.054 0.000 0.982 32 D CA 1.216 55.261 54.000 0.075 0.000 0.828 32 D CB -0.097 40.745 40.800 0.070 0.000 0.967 32 D HN 0.148 nan 8.370 nan 0.000 0.464 33 D N -0.255 120.159 120.400 0.023 0.000 2.123 33 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 33 D C 2.259 178.439 176.300 -0.201 0.000 0.992 33 D CA 0.736 54.644 54.000 -0.155 0.000 0.833 33 D CB -0.173 40.463 40.800 -0.274 0.000 0.954 33 D HN 0.178 nan 8.370 nan 0.000 0.455 34 V N 1.676 121.594 119.914 0.007 0.000 2.343 34 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 34 V C 2.610 178.823 176.094 0.198 0.000 1.051 34 V CA 1.762 64.167 62.300 0.176 0.000 1.036 34 V CB -0.738 31.254 31.823 0.282 0.000 0.654 34 V HN 0.174 nan 8.190 nan 0.000 0.451 35 A N -0.668 122.231 122.820 0.132 0.000 1.908 35 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 35 A C 2.172 179.803 177.584 0.078 0.000 1.181 35 A CA 2.007 54.109 52.037 0.109 0.000 0.627 35 A CB -0.448 18.606 19.000 0.091 0.000 0.818 35 A HN 0.658 nan 8.150 nan 0.000 0.445 36 Q N -2.094 117.740 119.800 0.056 0.000 2.046 36 Q HA -0.233 4.106 4.340 -0.001 0.000 0.200 36 Q C 1.982 178.036 176.000 0.090 0.000 0.975 36 Q CA 1.614 57.448 55.803 0.052 0.000 0.836 36 Q CB -0.354 28.402 28.738 0.030 0.000 0.896 36 Q HN 0.894 nan 8.270 nan 0.000 0.428 37 W N 1.844 123.041 121.300 -0.171 0.000 2.342 37 W HA -0.177 4.482 4.660 -0.001 0.000 0.297 37 W C 1.470 178.058 176.519 0.115 0.000 1.213 37 W CA 1.283 58.567 57.345 -0.101 0.000 1.251 37 W CB -0.223 29.010 29.460 -0.378 0.000 1.136 37 W HN 0.030 nan 8.180 nan 0.000 0.526 38 L N 0.702 121.864 121.223 -0.102 0.000 2.093 38 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 38 L C 2.666 179.426 176.870 -0.182 0.000 1.085 38 L CA 1.286 55.939 54.840 -0.312 0.000 0.755 38 L CB -0.858 41.101 42.059 -0.166 0.000 0.904 38 L HN -0.123 nan 8.230 nan 0.000 0.435 39 K N -0.643 119.728 120.400 -0.048 0.000 2.031 39 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 39 K C 1.874 178.463 176.600 -0.018 0.000 1.049 39 K CA 1.436 57.710 56.287 -0.021 0.000 0.939 39 K CB -0.604 31.912 32.500 0.026 0.000 0.717 39 K HN 0.351 nan 8.250 nan 0.000 0.438 40 W N 2.197 123.425 121.300 -0.120 0.000 2.335 40 W HA -0.231 4.429 4.660 -0.001 0.000 0.311 40 W C 2.225 178.669 176.519 -0.125 0.000 1.213 40 W CA 2.530 59.815 57.345 -0.100 0.000 1.274 40 W CB -0.374 29.056 29.460 -0.050 0.000 1.148 40 W HN 0.125 nan 8.180 nan 0.000 0.498 41 A N 0.244 122.899 122.820 -0.274 0.000 1.877 41 A HA -0.290 4.029 4.320 -0.001 0.000 0.216 41 A C 2.029 179.456 177.584 -0.260 0.000 1.186 41 A CA 2.082 53.888 52.037 -0.385 0.000 0.620 41 A CB -1.299 17.425 19.000 -0.461 0.000 0.822 41 A HN 0.574 nan 8.150 nan 0.000 0.443 42 E N -0.200 119.862 120.200 -0.230 0.000 2.085 42 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 42 E C 1.937 178.419 176.600 -0.196 0.000 0.994 42 E CA 1.640 57.945 56.400 -0.158 0.000 0.801 42 E CB -0.248 29.381 29.700 -0.118 0.000 0.743 42 E HN 0.625 nan 8.360 nan 0.000 0.453 43 N N 0.464 119.006 118.700 -0.265 0.000 2.080 43 N HA -0.210 4.530 4.740 -0.001 0.000 0.189 43 N C 1.781 177.029 175.510 -0.436 0.000 1.036 43 N CA 1.696 54.577 53.050 -0.282 0.000 0.846 43 N CB -0.226 38.120 38.487 -0.235 0.000 1.015 43 N HN 0.110 nan 8.380 nan 0.000 0.423 44 E N -0.674 119.066 120.200 -0.767 0.000 2.118 44 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 44 E C 0.483 176.422 176.600 -1.102 0.000 0.992 44 E CA 1.401 57.140 56.400 -1.101 0.000 0.804 44 E CB -0.275 28.263 29.700 -1.937 0.000 0.741 44 E HN 0.554 nan 8.360 nan 0.000 0.458 45 F N -0.408 119.308 119.950 -0.390 0.000 2.668 45 F HA 0.332 4.858 4.527 -0.001 0.000 0.301 45 F C 0.491 176.179 175.800 -0.186 0.000 1.106 45 F CA 0.046 57.891 58.000 -0.258 0.000 1.289 45 F CB 0.320 39.169 39.000 -0.251 0.000 1.006 45 F HN -0.245 nan 8.300 nan 0.000 0.535 46 S N 1.343 116.978 115.700 -0.108 0.000 3.614 46 S HA -0.197 4.273 4.470 -0.001 0.000 0.360 46 S C 0.216 174.789 174.600 -0.044 0.000 1.023 46 S CA 0.106 58.259 58.200 -0.079 0.000 1.114 46 S CB -1.989 61.171 63.200 -0.066 0.000 0.907 46 S HN 0.294 nan 8.310 nan 0.000 0.470 47 L N 0.375 121.573 121.223 -0.042 0.000 2.456 47 L HA 0.457 4.796 4.340 -0.001 0.000 0.257 47 L C 1.110 177.953 176.870 -0.044 0.000 1.162 47 L CA -0.870 53.950 54.840 -0.033 0.000 0.808 47 L CB 0.431 42.470 42.059 -0.034 0.000 1.136 47 L HN 0.399 nan 8.230 nan 0.000 0.466 48 R N 1.641 122.119 120.500 -0.038 0.000 2.774 48 R HA 0.235 4.574 4.340 -0.001 0.000 0.269 48 R C -2.450 173.837 176.300 -0.022 0.000 1.068 48 R CA -0.959 55.115 56.100 -0.043 0.000 1.180 48 R CB 0.174 30.433 30.300 -0.068 0.000 1.077 48 R HN 0.239 nan 8.270 nan 0.000 0.513 49 P HA 0.027 nan 4.420 nan 0.000 0.265 49 P C -0.965 176.348 177.300 0.022 0.000 1.193 49 P CA 0.421 63.518 63.100 -0.005 0.000 0.765 49 P CB 0.410 32.107 31.700 -0.004 0.000 0.823 50 I N 2.309 122.893 120.570 0.024 0.000 2.354 50 I HA 0.252 4.422 4.170 -0.001 0.000 0.292 50 I C 0.477 176.643 176.117 0.083 0.000 0.989 50 I CA -0.668 60.673 61.300 0.068 0.000 1.188 50 I CB 1.291 39.316 38.000 0.042 0.000 1.342 50 I HN 0.196 nan 8.210 nan 0.000 0.457 51 D N 4.054 124.519 120.400 0.107 0.000 2.312 51 D HA 0.062 4.702 4.640 -0.001 0.000 0.252 51 D C 1.198 177.591 176.300 0.155 0.000 1.150 51 D CA 0.032 54.088 54.000 0.094 0.000 0.870 51 D CB 1.530 42.365 40.800 0.058 0.000 1.153 51 D HN 0.653 nan 8.370 nan 0.000 0.457 52 S N 3.285 119.065 115.700 0.133 0.000 2.474 52 S HA -0.198 4.271 4.470 -0.001 0.000 0.235 52 S C 1.393 176.094 174.600 0.168 0.000 0.997 52 S CA 0.521 58.827 58.200 0.177 0.000 0.949 52 S CB -0.203 63.070 63.200 0.122 0.000 0.766 52 S HN 0.634 nan 8.310 nan 0.000 0.517 53 N N 2.506 121.264 118.700 0.096 0.000 2.453 53 N HA -0.118 4.621 4.740 -0.001 0.000 0.183 53 N C 1.437 176.948 175.510 0.001 0.000 1.041 53 N CA 1.580 54.660 53.050 0.050 0.000 0.900 53 N CB -1.445 37.054 38.487 0.020 0.000 0.961 53 N HN 0.683 nan 8.380 nan 0.000 0.443 54 T N -3.850 110.692 114.554 -0.019 0.000 3.085 54 T HA 0.107 4.456 4.350 -0.001 0.000 0.263 54 T C 0.192 174.590 174.700 -0.503 0.000 1.127 54 T CA 0.185 62.125 62.100 -0.266 0.000 1.103 54 T CB -0.532 68.132 68.868 -0.341 0.000 0.921 54 T HN 0.139 nan 8.240 nan 0.000 0.510 55 F N 1.058 121.023 119.950 0.025 0.000 2.623 55 F HA 0.414 4.941 4.527 -0.001 0.000 0.361 55 F C 0.416 176.256 175.800 0.067 0.000 1.469 55 F CA -1.088 56.942 58.000 0.050 0.000 1.126 55 F CB 0.822 39.891 39.000 0.115 0.000 1.221 55 F HN 0.003 nan 8.300 nan 0.000 0.536 56 E N 3.952 124.237 120.200 0.142 0.000 1.972 56 E HA 0.182 4.531 4.350 -0.001 0.000 0.292 56 E C -0.281 176.387 176.600 0.114 0.000 1.193 56 E CA 0.182 56.652 56.400 0.117 0.000 1.228 56 E CB -0.032 29.707 29.700 0.065 0.000 1.167 56 E HN 0.621 nan 8.360 nan 0.000 0.479 57 M N -0.081 119.615 119.600 0.159 0.000 2.773 57 M HA 0.430 4.910 4.480 -0.001 0.000 0.270 57 M C -0.863 175.536 176.300 0.164 0.000 1.238 57 M CA -1.186 54.197 55.300 0.139 0.000 0.832 57 M CB 1.473 34.151 32.600 0.130 0.000 1.672 57 M HN -0.130 nan 8.290 nan 0.000 0.480 58 N N 0.425 119.208 118.700 0.138 0.000 2.538 58 N HA 0.571 5.310 4.740 -0.001 0.000 0.292 58 N C 0.843 176.444 175.510 0.152 0.000 1.262 58 N CA -0.131 53.013 53.050 0.156 0.000 0.976 58 N CB -0.074 38.489 38.487 0.128 0.000 1.161 58 N HN 0.880 nan 8.380 nan 0.000 0.598 59 G N -0.513 108.383 108.800 0.159 0.000 2.422 59 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 59 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 59 G C 1.126 176.002 174.900 -0.039 0.000 1.146 59 G CA 0.625 45.749 45.100 0.039 0.000 0.769 59 G HN 0.588 nan 8.290 nan 0.000 0.547 60 K N 0.139 120.532 120.400 -0.011 0.000 2.063 60 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 60 K C 2.082 178.680 176.600 -0.002 0.000 1.048 60 K CA 1.651 57.922 56.287 -0.026 0.000 0.928 60 K CB -0.148 32.352 32.500 0.001 0.000 0.713 60 K HN 0.234 nan 8.250 nan 0.000 0.442 61 D N 0.326 120.745 120.400 0.031 0.000 2.213 61 D HA -0.067 4.573 4.640 -0.001 0.000 0.205 61 D C 1.657 177.991 176.300 0.057 0.000 0.961 61 D CA 0.281 54.306 54.000 0.042 0.000 0.853 61 D CB 0.127 40.960 40.800 0.054 0.000 0.967 61 D HN -0.049 nan 8.370 nan 0.000 0.496 62 L N 0.394 121.663 121.223 0.077 0.000 2.046 62 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 62 L C 1.508 178.449 176.870 0.118 0.000 1.077 62 L CA 1.201 56.112 54.840 0.119 0.000 0.747 62 L CB -0.136 42.005 42.059 0.137 0.000 0.896 62 L HN 0.107 nan 8.230 nan 0.000 0.432 63 L N -0.545 120.689 121.223 0.018 0.000 2.622 63 L HA -0.084 4.256 4.340 -0.001 0.000 0.233 63 L C 1.917 178.819 176.870 0.053 0.000 1.156 63 L CA 1.173 56.010 54.840 -0.005 0.000 0.866 63 L CB -0.971 41.018 42.059 -0.116 0.000 0.980 63 L HN 0.398 nan 8.230 nan 0.000 0.448 64 L N -1.494 119.773 121.223 0.074 0.000 2.515 64 L HA 0.109 4.448 4.340 -0.001 0.000 0.223 64 L C 1.005 177.948 176.870 0.121 0.000 1.079 64 L CA -0.118 54.767 54.840 0.075 0.000 0.857 64 L CB 0.173 42.257 42.059 0.041 0.000 1.050 64 L HN 0.065 nan 8.230 nan 0.000 0.476 65 L N 0.639 121.956 121.223 0.158 0.000 2.483 65 L HA 0.079 4.419 4.340 -0.001 0.000 0.275 65 L C 0.736 177.797 176.870 0.319 0.000 1.220 65 L CA 0.066 55.011 54.840 0.174 0.000 0.833 65 L CB 0.208 42.293 42.059 0.042 0.000 1.102 65 L HN 0.195 nan 8.230 nan 0.000 0.490 66 T N -2.149 112.527 114.554 0.203 0.000 2.944 66 T HA 0.201 4.550 4.350 -0.001 0.000 0.284 66 T C 0.785 175.469 174.700 -0.026 0.000 1.010 66 T CA -0.964 61.183 62.100 0.079 0.000 1.025 66 T CB 1.910 70.775 68.868 -0.005 0.000 1.079 66 T HN 0.647 nan 8.240 nan 0.000 0.516 67 K N 0.050 120.056 120.400 -0.658 0.000 2.113 67 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 67 K C 1.896 178.441 176.600 -0.092 0.000 1.047 67 K CA 1.867 57.745 56.287 -0.682 0.000 0.928 67 K CB -0.170 31.812 32.500 -0.863 0.000 0.716 67 K HN 0.698 nan 8.250 nan 0.000 0.446 68 E N 1.166 121.323 120.200 -0.072 0.000 2.204 68 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 68 E C 1.248 177.901 176.600 0.088 0.000 0.989 68 E CA 1.402 57.808 56.400 0.010 0.000 0.824 68 E CB -0.025 29.660 29.700 -0.024 0.000 0.756 68 E HN 0.317 nan 8.360 nan 0.000 0.477 69 D N -0.787 119.676 120.400 0.106 0.000 2.149 69 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 69 D C 1.572 177.963 176.300 0.151 0.000 0.972 69 D CA 0.705 54.773 54.000 0.113 0.000 0.835 69 D CB -0.269 40.558 40.800 0.044 0.000 0.966 69 D HN 0.261 nan 8.370 nan 0.000 0.476 70 F N 1.444 121.491 119.950 0.161 0.000 2.146 70 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 70 F C 2.536 178.442 175.800 0.176 0.000 1.096 70 F CA 0.798 58.954 58.000 0.259 0.000 1.275 70 F CB 0.001 39.188 39.000 0.312 0.000 1.008 70 F HN -0.206 nan 8.300 nan 0.000 0.480 71 R N -0.667 120.016 120.500 0.305 0.000 2.096 71 R HA -0.249 4.091 4.340 -0.001 0.000 0.240 71 R C 2.115 178.507 176.300 0.152 0.000 1.139 71 R CA 1.910 58.118 56.100 0.180 0.000 0.952 71 R CB -1.343 29.025 30.300 0.115 0.000 0.854 71 R HN 0.352 nan 8.270 nan 0.000 0.436 72 Y N 1.616 121.927 120.300 0.019 0.000 2.089 72 Y HA -0.182 4.367 4.550 -0.001 0.000 0.282 72 Y C 2.354 178.218 175.900 -0.059 0.000 1.139 72 Y CA 1.538 59.620 58.100 -0.031 0.000 1.123 72 Y CB -0.365 38.065 38.460 -0.051 0.000 0.980 72 Y HN -0.120 nan 8.280 nan 0.000 0.493 73 R N -0.511 119.829 120.500 -0.267 0.000 2.152 73 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 73 R C 0.412 176.575 176.300 -0.228 0.000 1.117 73 R CA 1.232 57.047 56.100 -0.476 0.000 0.981 73 R CB -0.198 29.655 30.300 -0.746 0.000 0.870 73 R HN 0.152 nan 8.270 nan 0.000 0.451 74 S N -0.749 114.957 115.700 0.010 0.000 2.461 74 S HA 0.287 4.756 4.470 -0.001 0.000 0.216 74 S C -2.348 172.302 174.600 0.084 0.000 1.201 74 S CA -1.483 56.786 58.200 0.116 0.000 1.171 74 S CB 1.302 64.696 63.200 0.323 0.000 1.169 74 S HN -0.165 nan 8.310 nan 0.000 0.456 75 P HA -0.087 nan 4.420 nan 0.000 0.218 75 P C 0.927 178.123 177.300 -0.174 0.000 1.148 75 P CA 1.098 64.123 63.100 -0.125 0.000 0.822 75 P CB 0.081 31.633 31.700 -0.247 0.000 0.784 76 H N -2.027 117.073 119.070 0.049 0.000 2.582 76 H HA 0.236 4.791 4.556 -0.001 0.000 0.269 76 H C 1.231 176.579 175.328 0.034 0.000 0.962 76 H CA 1.495 57.564 56.048 0.035 0.000 1.230 76 H CB 0.316 30.091 29.762 0.022 0.000 1.445 76 H HN 0.218 nan 8.280 nan 0.000 0.528 77 S N -1.301 114.495 115.700 0.160 0.000 2.960 77 S HA 0.172 4.642 4.470 -0.001 0.000 0.256 77 S C 1.903 176.573 174.600 0.117 0.000 1.017 77 S CA 0.193 58.450 58.200 0.096 0.000 1.144 77 S CB 0.204 63.437 63.200 0.055 0.000 1.109 77 S HN 0.245 nan 8.310 nan 0.000 0.638 78 G N 3.533 112.451 108.800 0.197 0.000 2.440 78 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 78 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 78 G C 1.205 176.228 174.900 0.205 0.000 1.154 78 G CA 1.480 46.784 45.100 0.339 0.000 0.767 78 G HN 0.703 nan 8.290 nan 0.000 0.552 79 D N 0.661 121.127 120.400 0.110 0.000 2.117 79 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 79 D C 2.466 178.761 176.300 -0.008 0.000 0.982 79 D CA 0.904 54.940 54.000 0.060 0.000 0.828 79 D CB -1.003 39.824 40.800 0.046 0.000 0.967 79 D HN 0.227 nan 8.370 nan 0.000 0.464 80 V N 0.888 120.767 119.914 -0.059 0.000 2.332 80 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 80 V C 2.733 178.682 176.094 -0.242 0.000 1.055 80 V CA 1.397 63.588 62.300 -0.182 0.000 1.038 80 V CB -0.573 31.118 31.823 -0.220 0.000 0.651 80 V HN 0.228 nan 8.190 nan 0.000 0.450 81 L N -1.609 119.507 121.223 -0.179 0.000 2.131 81 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 81 L C 2.420 179.121 176.870 -0.283 0.000 1.092 81 L CA 1.805 56.547 54.840 -0.163 0.000 0.759 81 L CB -0.660 41.381 42.059 -0.030 0.000 0.903 81 L HN 0.424 nan 8.230 nan 0.000 0.435 82 Y N 1.138 121.039 120.300 -0.664 0.000 2.133 82 Y HA -0.201 4.349 4.550 -0.001 0.000 0.287 82 Y C 2.624 178.354 175.900 -0.283 0.000 1.134 82 Y CA 1.475 59.122 58.100 -0.755 0.000 1.133 82 Y CB 0.019 38.148 38.460 -0.552 0.000 0.987 82 Y HN 0.092 nan 8.280 nan 0.000 0.502 83 E N 0.211 120.297 120.200 -0.189 0.000 2.153 83 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 83 E C 2.179 178.659 176.600 -0.200 0.000 0.988 83 E CA 1.152 57.449 56.400 -0.171 0.000 0.811 83 E CB -0.751 28.881 29.700 -0.113 0.000 0.746 83 E HN 0.490 nan 8.360 nan 0.000 0.466 84 L N 0.877 121.974 121.223 -0.211 0.000 2.027 84 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 84 L C 2.195 179.122 176.870 0.094 0.000 1.074 84 L CA 1.302 56.095 54.840 -0.077 0.000 0.745 84 L CB -0.764 41.283 42.059 -0.021 0.000 0.898 84 L HN 0.108 nan 8.230 nan 0.000 0.433 85 L N -0.394 120.852 121.223 0.037 0.000 2.083 85 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 85 L C 2.466 179.231 176.870 -0.174 0.000 1.083 85 L CA 1.680 56.466 54.840 -0.090 0.000 0.752 85 L CB -0.982 40.961 42.059 -0.194 0.000 0.899 85 L HN 0.399 nan 8.230 nan 0.000 0.433 86 Q N -0.793 118.866 119.800 -0.235 0.000 2.050 86 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 86 Q C 2.276 178.252 176.000 -0.040 0.000 0.980 86 Q CA 1.992 57.679 55.803 -0.194 0.000 0.840 86 Q CB -0.710 27.881 28.738 -0.244 0.000 0.898 86 Q HN 0.693 nan 8.270 nan 0.000 0.424 87 H N 0.058 119.064 119.070 -0.106 0.000 2.387 87 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 87 H C 2.210 177.523 175.328 -0.026 0.000 1.099 87 H CA 0.893 56.918 56.048 -0.039 0.000 1.315 87 H CB 0.116 29.886 29.762 0.014 0.000 1.380 87 H HN 0.193 nan 8.280 nan 0.000 0.513 88 I N 0.808 121.439 120.570 0.101 0.000 2.361 88 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 88 I C 2.255 178.322 176.117 -0.083 0.000 1.133 88 I CA 0.840 62.154 61.300 0.023 0.000 1.413 88 I CB -0.104 37.894 38.000 -0.004 0.000 1.073 88 I HN 0.194 nan 8.210 nan 0.000 0.424 89 L N 0.839 121.985 121.223 -0.129 0.000 2.044 89 L HA -0.182 4.158 4.340 -0.001 0.000 0.205 89 L C 3.163 179.963 176.870 -0.118 0.000 1.075 89 L CA 1.590 56.333 54.840 -0.162 0.000 0.747 89 L CB -0.965 40.983 42.059 -0.185 0.000 0.903 89 L HN 0.162 nan 8.230 nan 0.000 0.435 90 K N 0.309 120.645 120.400 -0.107 0.000 2.026 90 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 90 K C 1.400 177.955 176.600 -0.075 0.000 1.048 90 K CA 1.178 57.404 56.287 -0.103 0.000 0.929 90 K CB -0.853 31.561 32.500 -0.144 0.000 0.713 90 K HN 0.427 nan 8.250 nan 0.000 0.439 91 Q N 0.000 119.769 119.800 -0.052 0.000 0.000 91 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 91 Q CA 0.000 55.791 55.803 -0.020 0.000 0.000 91 Q CB 0.000 28.753 28.738 0.024 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000