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 1qdv_1_B DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELGEEA MEMFREDEG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.633 176.600 0.055 0.000 1.382 33 E CA 0.000 56.426 56.400 0.043 0.000 0.976 33 E CB 0.000 29.726 29.700 0.044 0.000 0.812 34 R N 1.467 122.009 120.500 0.069 0.000 2.589 34 R HA 0.656 4.995 4.340 -0.002 0.000 0.293 34 R C -1.475 174.896 176.300 0.119 0.000 0.963 34 R CA -0.591 55.560 56.100 0.085 0.000 0.905 34 R CB 2.027 32.374 30.300 0.078 0.000 1.144 34 R HN 0.212 nan 8.270 nan 0.000 0.459 35 V N 5.051 125.048 119.914 0.138 0.000 2.604 35 V HA 0.577 4.696 4.120 -0.002 0.000 0.305 35 V C -1.230 174.997 176.094 0.222 0.000 1.043 35 V CA -0.573 61.849 62.300 0.204 0.000 0.888 35 V CB 2.115 34.052 31.823 0.190 0.000 0.995 35 V HN 0.525 nan 8.190 nan 0.000 0.429 36 V N 7.945 128.023 119.914 0.273 0.000 2.398 36 V HA 0.558 4.677 4.120 -0.002 0.000 0.286 36 V C -0.164 176.135 176.094 0.341 0.000 1.026 36 V CA -0.373 62.081 62.300 0.258 0.000 0.868 36 V CB 1.547 33.484 31.823 0.190 0.000 0.982 36 V HN 0.741 nan 8.190 nan 0.000 0.443 37 I N 4.440 125.198 120.570 0.314 0.000 2.418 37 I HA 0.404 4.573 4.170 -0.002 0.000 0.287 37 I C -0.111 176.161 176.117 0.258 0.000 1.008 37 I CA -0.244 61.236 61.300 0.300 0.000 1.104 37 I CB 1.594 39.689 38.000 0.158 0.000 1.264 37 I HN 0.631 nan 8.210 nan 0.000 0.438 38 N N 7.398 126.255 118.700 0.261 0.000 2.501 38 N HA 0.368 5.107 4.740 -0.002 0.000 0.245 38 N C -0.975 174.627 175.510 0.153 0.000 0.974 38 N CA -0.588 52.616 53.050 0.257 0.000 0.941 38 N CB 0.852 39.542 38.487 0.338 0.000 1.122 38 N HN 0.412 nan 8.380 nan 0.000 0.507 39 I N 3.403 124.034 120.570 0.102 0.000 2.310 39 I HA 0.120 4.288 4.170 -0.002 0.000 0.287 39 I C 0.576 176.723 176.117 0.050 0.000 1.073 39 I CA -0.122 61.162 61.300 -0.028 0.000 1.216 39 I CB 0.034 37.980 38.000 -0.090 0.000 1.415 39 I HN 0.642 nan 8.210 nan 0.000 0.480 40 S N 4.656 120.347 115.700 -0.014 0.000 3.581 40 S HA -0.204 4.265 4.470 -0.002 0.000 0.354 40 S C 1.346 176.075 174.600 0.215 0.000 1.059 40 S CA 1.032 59.320 58.200 0.147 0.000 1.060 40 S CB -1.261 61.984 63.200 0.074 0.000 0.908 40 S HN 1.250 nan 8.310 nan 0.000 0.475 41 G N -1.147 107.815 108.800 0.270 0.000 2.232 41 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.226 41 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.226 41 G C -0.146 174.827 174.900 0.122 0.000 0.996 41 G CA 0.006 45.212 45.100 0.177 0.000 0.626 41 G HN 0.988 nan 8.290 nan 0.000 0.509 42 L N 3.495 124.795 121.223 0.128 0.000 2.261 42 L HA 0.638 4.977 4.340 -0.002 0.000 0.289 42 L C 0.611 177.525 176.870 0.072 0.000 1.059 42 L CA -1.100 53.778 54.840 0.062 0.000 0.816 42 L CB 0.384 42.504 42.059 0.101 0.000 1.191 42 L HN 0.246 nan 8.230 nan 0.000 0.431 43 R N 5.178 125.659 120.500 -0.032 0.000 2.254 43 R HA 0.384 4.723 4.340 -0.002 0.000 0.318 43 R C -1.192 175.043 176.300 -0.108 0.000 1.031 43 R CA -0.289 55.835 56.100 0.039 0.000 0.905 43 R CB 0.134 30.461 30.300 0.044 0.000 1.050 43 R HN 0.335 nan 8.270 nan 0.000 0.456 44 F N 0.804 120.811 119.950 0.095 0.000 2.469 44 F HA 0.385 4.910 4.527 -0.002 0.000 0.332 44 F C 0.565 176.444 175.800 0.132 0.000 1.103 44 F CA -0.744 57.340 58.000 0.141 0.000 0.979 44 F CB 1.805 40.952 39.000 0.244 0.000 1.137 44 F HN 0.349 nan 8.300 nan 0.000 0.463 45 E N 0.954 121.313 120.200 0.266 0.000 2.222 45 E HA 0.612 4.961 4.350 -0.002 0.000 0.267 45 E C -0.821 175.884 176.600 0.176 0.000 0.884 45 E CA -0.765 55.750 56.400 0.192 0.000 0.764 45 E CB 2.641 32.417 29.700 0.126 0.000 1.169 45 E HN 0.575 nan 8.360 nan 0.000 0.413 46 T N 1.124 115.765 114.554 0.145 0.000 2.792 46 T HA 0.201 4.550 4.350 -0.002 0.000 0.303 46 T C -1.472 173.274 174.700 0.078 0.000 1.310 46 T CA -0.649 61.513 62.100 0.104 0.000 1.007 46 T CB 1.382 70.306 68.868 0.092 0.000 1.335 46 T HN 0.378 nan 8.240 nan 0.000 0.504 47 Q N 1.492 121.325 119.800 0.055 0.000 2.340 47 Q HA 0.322 4.661 4.340 -0.002 0.000 0.249 47 Q C 1.004 177.024 176.000 0.033 0.000 0.957 47 Q CA -0.441 55.389 55.803 0.044 0.000 0.882 47 Q CB 1.213 29.971 28.738 0.033 0.000 1.235 47 Q HN 0.547 nan 8.270 nan 0.000 0.439 48 L N 3.495 124.740 121.223 0.036 0.000 2.131 48 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 48 L C 2.003 178.878 176.870 0.010 0.000 1.092 48 L CA 1.949 56.804 54.840 0.025 0.000 0.759 48 L CB -0.357 41.723 42.059 0.035 0.000 0.903 48 L HN 0.673 nan 8.230 nan 0.000 0.435 49 K N -2.137 118.269 120.400 0.011 0.000 2.211 49 K HA -0.104 4.215 4.320 -0.002 0.000 0.203 49 K C 1.602 178.205 176.600 0.005 0.000 1.050 49 K CA 1.683 57.971 56.287 0.002 0.000 0.945 49 K CB -0.812 31.687 32.500 -0.002 0.000 0.732 49 K HN 0.274 nan 8.250 nan 0.000 0.451 50 T N 1.893 116.457 114.554 0.017 0.000 2.821 50 T HA 0.013 4.362 4.350 -0.002 0.000 0.267 50 T C 1.752 176.512 174.700 0.100 0.000 1.046 50 T CA 1.096 63.223 62.100 0.044 0.000 1.139 50 T CB -0.115 68.777 68.868 0.040 0.000 0.871 50 T HN 0.151 nan 8.240 nan 0.000 0.454 51 L N 0.691 121.917 121.223 0.006 0.000 2.179 51 L HA 0.131 4.470 4.340 -0.002 0.000 0.208 51 L C 2.990 179.941 176.870 0.135 0.000 1.096 51 L CA 0.675 55.485 54.840 -0.049 0.000 0.779 51 L CB -0.612 41.322 42.059 -0.209 0.000 0.922 51 L HN 0.200 nan 8.230 nan 0.000 0.443 52 A N -0.022 122.832 122.820 0.055 0.000 2.024 52 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 52 A C 2.211 179.788 177.584 -0.013 0.000 1.164 52 A CA 1.422 53.476 52.037 0.029 0.000 0.643 52 A CB -0.406 18.592 19.000 -0.003 0.000 0.806 52 A HN 0.497 nan 8.150 nan 0.000 0.451 53 Q N -1.548 118.210 119.800 -0.070 0.000 2.135 53 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 53 Q C -0.404 175.253 176.000 -0.571 0.000 0.981 53 Q CA 0.994 56.579 55.803 -0.364 0.000 0.856 53 Q CB -0.164 28.243 28.738 -0.552 0.000 0.902 53 Q HN 0.728 nan 8.270 nan 0.000 0.425 54 F N 0.737 120.740 119.950 0.089 0.000 2.363 54 F HA 0.254 4.780 4.527 -0.002 0.000 0.366 54 F C -1.754 174.118 175.800 0.120 0.000 1.083 54 F CA -2.263 55.787 58.000 0.083 0.000 1.176 54 F CB 1.510 40.550 39.000 0.067 0.000 1.432 54 F HN -0.059 nan 8.300 nan 0.000 0.482 55 P HA -0.059 nan 4.420 nan 0.000 0.245 55 P C 0.564 177.933 177.300 0.114 0.000 1.212 55 P CA 0.925 64.098 63.100 0.122 0.000 0.774 55 P CB 0.473 32.208 31.700 0.058 0.000 0.999 56 E N -0.054 120.227 120.200 0.134 0.000 2.472 56 E HA 0.038 4.387 4.350 -0.002 0.000 0.196 56 E C 1.134 177.781 176.600 0.077 0.000 1.033 56 E CA 0.423 56.877 56.400 0.089 0.000 0.886 56 E CB -0.317 29.428 29.700 0.076 0.000 0.944 56 E HN 0.352 nan 8.360 nan 0.000 0.492 57 T N -1.594 113.037 114.554 0.128 0.000 2.788 57 T HA 0.218 4.567 4.350 -0.002 0.000 0.287 57 T C 1.449 176.199 174.700 0.082 0.000 1.007 57 T CA -0.580 61.580 62.100 0.099 0.000 1.005 57 T CB 1.301 70.289 68.868 0.200 0.000 1.012 57 T HN 0.005 nan 8.240 nan 0.000 0.530 58 L N 0.376 121.618 121.223 0.032 0.000 1.994 58 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 58 L C 2.501 179.411 176.870 0.068 0.000 1.071 58 L CA 1.430 56.276 54.840 0.010 0.000 0.745 58 L CB -0.440 41.543 42.059 -0.127 0.000 0.892 58 L HN 0.709 nan 8.230 nan 0.000 0.431 59 L N -0.842 120.431 121.223 0.083 0.000 2.291 59 L HA -0.049 4.290 4.340 -0.002 0.000 0.214 59 L C 2.362 179.216 176.870 -0.027 0.000 1.120 59 L CA 0.849 55.674 54.840 -0.025 0.000 0.799 59 L CB -0.684 41.285 42.059 -0.151 0.000 0.925 59 L HN 0.381 nan 8.230 nan 0.000 0.446 60 G N -1.709 107.162 108.800 0.117 0.000 2.683 60 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.213 60 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.213 60 G C 0.258 175.207 174.900 0.083 0.000 1.142 60 G CA -0.097 45.085 45.100 0.137 0.000 0.793 60 G HN 0.163 nan 8.290 nan 0.000 0.534 61 D N 0.193 120.638 120.400 0.075 0.000 2.317 61 D HA 0.307 4.946 4.640 -0.002 0.000 0.234 61 D C -1.495 174.837 176.300 0.053 0.000 1.112 61 D CA -2.428 51.608 54.000 0.059 0.000 0.840 61 D CB 2.112 42.948 40.800 0.060 0.000 1.078 61 D HN -0.080 nan 8.370 nan 0.000 0.486 62 P HA -0.122 nan 4.420 nan 0.000 0.216 62 P C 0.755 178.092 177.300 0.063 0.000 1.150 62 P CA 1.415 64.541 63.100 0.044 0.000 0.837 62 P CB 0.329 32.044 31.700 0.024 0.000 0.786 63 K N -0.533 119.900 120.400 0.055 0.000 2.217 63 K HA -0.037 4.282 4.320 -0.002 0.000 0.202 63 K C 1.928 178.577 176.600 0.081 0.000 1.051 63 K CA 0.991 57.313 56.287 0.057 0.000 0.952 63 K CB -0.087 32.436 32.500 0.040 0.000 0.736 63 K HN 0.142 nan 8.250 nan 0.000 0.453 64 K N 0.611 121.069 120.400 0.096 0.000 2.211 64 K HA -0.022 4.297 4.320 -0.002 0.000 0.201 64 K C 1.988 178.733 176.600 0.243 0.000 1.052 64 K CA 0.607 56.971 56.287 0.129 0.000 0.973 64 K CB 0.260 32.811 32.500 0.085 0.000 0.766 64 K HN 0.127 nan 8.250 nan 0.000 0.466 65 R N 1.326 121.967 120.500 0.235 0.000 2.276 65 R HA 0.041 4.380 4.340 -0.002 0.000 0.196 65 R C 2.125 178.733 176.300 0.514 0.000 0.961 65 R CA 0.651 56.969 56.100 0.364 0.000 1.024 65 R CB -0.469 29.881 30.300 0.082 0.000 0.940 65 R HN 0.167 nan 8.270 nan 0.000 0.480 66 M N 0.362 120.157 119.600 0.324 0.000 2.213 66 M HA -0.003 4.476 4.480 -0.002 0.000 0.263 66 M C 1.663 178.086 176.300 0.205 0.000 1.062 66 M CA 1.447 56.903 55.300 0.261 0.000 1.105 66 M CB -0.394 32.278 32.600 0.120 0.000 1.385 66 M HN -0.012 nan 8.290 nan 0.000 0.417 67 R N 0.005 120.561 120.500 0.092 0.000 2.159 67 R HA -0.128 4.210 4.340 -0.002 0.000 0.237 67 R C 0.787 176.896 176.300 -0.319 0.000 1.131 67 R CA 1.640 57.641 56.100 -0.165 0.000 0.982 67 R CB -0.535 29.552 30.300 -0.356 0.000 0.868 67 R HN 0.546 nan 8.270 nan 0.000 0.453 68 Y N -1.328 119.057 120.300 0.141 0.000 2.524 68 Y HA 0.157 4.706 4.550 -0.003 0.000 0.266 68 Y C 0.139 176.093 175.900 0.090 0.000 1.180 68 Y CA -0.870 57.233 58.100 0.005 0.000 1.244 68 Y CB 0.199 38.451 38.460 -0.347 0.000 1.125 68 Y HN -0.100 nan 8.280 nan 0.000 0.524 69 F N 2.158 122.129 119.950 0.035 0.000 2.412 69 F HA 0.258 4.785 4.527 -0.001 0.000 0.348 69 F C 0.009 175.703 175.800 -0.177 0.000 1.102 69 F CA -1.192 56.647 58.000 -0.268 0.000 1.196 69 F CB 0.613 39.430 39.000 -0.305 0.000 1.144 69 F HN -0.064 nan 8.300 nan 0.000 0.541 70 D N 8.389 128.243 120.400 -0.911 0.000 2.454 70 D HA 0.283 4.922 4.640 -0.002 0.000 0.225 70 D C -1.977 173.651 176.300 -1.119 0.000 1.081 70 D CA -2.520 51.052 54.000 -0.714 0.000 0.864 70 D CB 1.576 42.120 40.800 -0.428 0.000 1.040 70 D HN 0.255 nan 8.370 nan 0.000 0.517 71 P HA -0.094 nan 4.420 nan 0.000 0.225 71 P C 1.569 178.709 177.300 -0.266 0.000 1.156 71 P CA 0.096 62.908 63.100 -0.479 0.000 0.787 71 P CB 0.670 32.346 31.700 -0.040 0.000 0.802 72 L N 0.436 121.509 121.223 -0.251 0.000 2.044 72 L HA -0.004 4.335 4.340 -0.002 0.000 0.205 72 L C 2.425 179.199 176.870 -0.160 0.000 1.075 72 L CA 1.881 56.626 54.840 -0.160 0.000 0.747 72 L CB -0.682 41.293 42.059 -0.141 0.000 0.903 72 L HN -0.253 nan 8.230 nan 0.000 0.435 73 R N -0.514 119.855 120.500 -0.218 0.000 2.280 73 R HA 0.101 4.439 4.340 -0.002 0.000 0.195 73 R C 0.279 176.484 176.300 -0.157 0.000 0.935 73 R CA 0.584 56.586 56.100 -0.163 0.000 1.033 73 R CB -0.327 29.879 30.300 -0.157 0.000 0.964 73 R HN 0.511 nan 8.270 nan 0.000 0.489 74 N N 1.629 120.163 118.700 -0.276 0.000 2.726 74 N HA -0.181 4.558 4.740 -0.002 0.000 0.253 74 N C -1.351 174.117 175.510 -0.070 0.000 1.059 74 N CA 0.593 53.553 53.050 -0.150 0.000 0.701 74 N CB -0.420 38.090 38.487 0.038 0.000 0.899 74 N HN 0.565 nan 8.380 nan 0.000 0.548 75 E N -0.131 119.903 120.200 -0.277 0.000 2.423 75 E HA 0.290 4.639 4.350 -0.002 0.000 0.280 75 E C -1.558 174.941 176.600 -0.169 0.000 1.030 75 E CA -0.914 55.463 56.400 -0.039 0.000 0.812 75 E CB 0.668 30.392 29.700 0.040 0.000 1.313 75 E HN 0.147 nan 8.360 nan 0.000 0.456 76 Y N 0.723 121.149 120.300 0.210 0.000 2.323 76 Y HA 0.521 5.070 4.550 -0.002 0.000 0.331 76 Y C -0.646 175.328 175.900 0.124 0.000 1.092 76 Y CA -0.688 57.526 58.100 0.191 0.000 1.150 76 Y CB 1.288 39.930 38.460 0.303 0.000 1.200 76 Y HN 0.480 nan 8.280 nan 0.000 0.472 77 F N 4.291 124.191 119.950 -0.083 0.000 2.493 77 F HA 0.647 5.174 4.527 -0.001 0.000 0.329 77 F C -1.947 173.657 175.800 -0.327 0.000 1.126 77 F CA -1.649 56.288 58.000 -0.104 0.000 0.937 77 F CB 0.596 39.554 39.000 -0.070 0.000 1.146 77 F HN 0.278 nan 8.300 nan 0.000 0.442 78 F N 4.492 123.960 119.950 -0.803 0.000 2.477 78 F HA 0.247 4.773 4.527 -0.002 0.000 0.335 78 F C 0.023 175.238 175.800 -0.974 0.000 1.130 78 F CA -0.902 56.700 58.000 -0.664 0.000 0.948 78 F CB 1.371 40.163 39.000 -0.345 0.000 1.154 78 F HN 0.347 nan 8.300 nan 0.000 0.439 79 D N 4.303 124.375 120.400 -0.547 0.000 2.896 79 D HA 0.229 4.868 4.640 -0.002 0.000 0.240 79 D C -0.012 176.190 176.300 -0.164 0.000 1.193 79 D CA 0.238 54.062 54.000 -0.293 0.000 0.983 79 D CB -0.052 40.737 40.800 -0.017 0.000 1.074 79 D HN 0.506 nan 8.370 nan 0.000 0.496 80 R N 0.173 120.575 120.500 -0.164 0.000 2.885 80 R HA 0.325 4.663 4.340 -0.002 0.000 0.260 80 R C 0.150 176.423 176.300 -0.044 0.000 1.107 80 R CA -1.028 54.990 56.100 -0.136 0.000 0.978 80 R CB 0.752 30.921 30.300 -0.218 0.000 1.227 80 R HN 0.095 nan 8.270 nan 0.000 0.473 81 N N 1.300 119.990 118.700 -0.018 0.000 2.294 81 N HA -0.099 4.640 4.740 -0.002 0.000 0.263 81 N C 0.334 175.902 175.510 0.096 0.000 1.281 81 N CA 0.585 53.661 53.050 0.044 0.000 0.846 81 N CB 0.694 39.217 38.487 0.060 0.000 1.061 81 N HN 0.414 nan 8.380 nan 0.000 0.478 82 R N 3.697 124.263 120.500 0.111 0.000 2.057 82 R HA 0.016 4.354 4.340 -0.002 0.000 0.224 82 R C -0.622 175.807 176.300 0.215 0.000 1.136 82 R CA 0.942 57.146 56.100 0.172 0.000 0.968 82 R CB -0.850 29.543 30.300 0.154 0.000 0.863 82 R HN 0.584 nan 8.270 nan 0.000 0.433 83 P HA -0.062 nan 4.420 nan 0.000 0.218 83 P C 0.734 178.117 177.300 0.137 0.000 1.148 83 P CA 1.413 64.595 63.100 0.137 0.000 0.822 83 P CB 0.100 31.850 31.700 0.083 0.000 0.784 84 S N -1.048 114.754 115.700 0.171 0.000 2.423 84 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 84 S C 1.503 176.203 174.600 0.167 0.000 1.014 84 S CA 0.476 58.817 58.200 0.235 0.000 0.965 84 S CB -1.033 62.356 63.200 0.314 0.000 0.785 84 S HN 0.074 nan 8.310 nan 0.000 0.495 85 F N 2.680 122.605 119.950 -0.042 0.000 2.293 85 F HA -0.092 4.435 4.527 -0.001 0.000 0.300 85 F C 1.853 177.491 175.800 -0.270 0.000 1.086 85 F CA 0.890 58.710 58.000 -0.300 0.000 1.375 85 F CB -0.189 38.466 39.000 -0.576 0.000 1.045 85 F HN 0.145 nan 8.300 nan 0.000 0.516 86 D N 0.061 120.457 120.400 -0.006 0.000 2.144 86 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 86 D C 2.305 178.575 176.300 -0.050 0.000 0.984 86 D CA 1.408 55.440 54.000 0.054 0.000 0.834 86 D CB -0.239 40.654 40.800 0.154 0.000 0.955 86 D HN 0.383 nan 8.370 nan 0.000 0.465 87 A N 0.886 123.673 122.820 -0.054 0.000 1.970 87 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 87 A C 2.166 179.753 177.584 0.004 0.000 1.170 87 A CA 0.454 52.507 52.037 0.026 0.000 0.645 87 A CB -0.215 18.812 19.000 0.045 0.000 0.816 87 A HN 0.090 nan 8.150 nan 0.000 0.447 88 I N -0.413 119.987 120.570 -0.282 0.000 2.179 88 I HA -0.192 3.976 4.170 -0.002 0.000 0.242 88 I C 2.420 178.303 176.117 -0.390 0.000 1.088 88 I CA 1.194 62.181 61.300 -0.521 0.000 1.357 88 I CB -1.314 36.020 38.000 -1.109 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.409 89 L N 0.326 121.147 121.223 -0.670 0.000 2.046 89 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 89 L C 2.586 179.476 176.870 0.033 0.000 1.077 89 L CA 1.764 56.422 54.840 -0.303 0.000 0.747 89 L CB -1.137 40.751 42.059 -0.285 0.000 0.896 89 L HN 0.204 nan 8.230 nan 0.000 0.432 90 Y N -1.304 118.961 120.300 -0.058 0.000 2.224 90 Y HA -0.344 4.205 4.550 -0.002 0.000 0.289 90 Y C 2.519 178.434 175.900 0.025 0.000 1.146 90 Y CA 2.047 60.151 58.100 0.006 0.000 1.182 90 Y CB -0.598 37.862 38.460 0.001 0.000 0.983 90 Y HN 0.418 nan 8.280 nan 0.000 0.524 91 Y N -0.510 119.762 120.300 -0.047 0.000 2.151 91 Y HA -0.381 4.168 4.550 -0.002 0.000 0.284 91 Y C 1.778 177.496 175.900 -0.302 0.000 1.166 91 Y CA 2.200 60.154 58.100 -0.243 0.000 1.163 91 Y CB -0.950 37.266 38.460 -0.407 0.000 0.974 91 Y HN 0.217 nan 8.280 nan 0.000 0.511 92 Y N 0.173 120.410 120.300 -0.105 0.000 2.184 92 Y HA -0.195 4.353 4.550 -0.002 0.000 0.290 92 Y C 2.645 178.479 175.900 -0.111 0.000 1.129 92 Y CA 1.818 59.884 58.100 -0.057 0.000 1.144 92 Y CB -0.655 37.821 38.460 0.026 0.000 0.995 92 Y HN 0.146 nan 8.280 nan 0.000 0.513 93 Q N -0.396 119.401 119.800 -0.006 0.000 2.167 93 Q HA -0.150 4.188 4.340 -0.002 0.000 0.202 93 Q C 2.240 178.101 176.000 -0.231 0.000 0.970 93 Q CA 1.728 57.475 55.803 -0.092 0.000 0.855 93 Q CB -0.255 28.432 28.738 -0.084 0.000 0.911 93 Q HN 0.499 nan 8.270 nan 0.000 0.438 94 S N -1.152 114.282 115.700 -0.443 0.000 2.562 94 S HA 0.157 4.626 4.470 -0.002 0.000 0.221 94 S C 1.337 175.788 174.600 -0.248 0.000 0.975 94 S CA 0.367 58.285 58.200 -0.470 0.000 0.918 94 S CB 0.441 63.148 63.200 -0.821 0.000 0.772 94 S HN 0.488 nan 8.310 nan 0.000 0.531 95 G N 0.220 108.909 108.800 -0.185 0.000 2.149 95 G HA2 0.196 4.155 3.960 -0.002 0.000 0.235 95 G HA3 0.196 4.155 3.960 -0.002 0.000 0.235 95 G C 0.859 175.741 174.900 -0.031 0.000 1.018 95 G CA 0.097 45.145 45.100 -0.087 0.000 0.728 95 G HN 1.845 nan 8.290 nan 0.000 0.508 96 G N -1.492 107.111 108.800 -0.329 0.000 2.159 96 G HA2 0.086 4.045 3.960 -0.002 0.000 0.170 96 G HA3 0.086 4.045 3.960 -0.002 0.000 0.170 96 G C 0.144 174.846 174.900 -0.330 0.000 1.007 96 G CA 0.572 45.275 45.100 -0.663 0.000 0.672 96 G HN 1.451 nan 8.290 nan 0.000 0.507 97 R N 0.381 120.788 120.500 -0.154 0.000 2.221 97 R HA 0.694 5.032 4.340 -0.002 0.000 0.327 97 R C -0.353 176.115 176.300 0.279 0.000 1.033 97 R CA -0.698 55.461 56.100 0.098 0.000 0.887 97 R CB 0.585 30.991 30.300 0.176 0.000 1.057 97 R HN 0.315 nan 8.270 nan 0.000 0.455 98 L N 5.209 126.609 121.223 0.296 0.000 2.276 98 L HA 0.517 4.856 4.340 -0.002 0.000 0.286 98 L C -0.906 176.175 176.870 0.350 0.000 1.024 98 L CA 0.024 55.043 54.840 0.299 0.000 0.826 98 L CB 0.702 42.849 42.059 0.147 0.000 1.211 98 L HN 0.694 nan 8.230 nan 0.000 0.422 99 R N 3.891 124.574 120.500 0.304 0.000 2.686 99 R HA 0.536 4.875 4.340 -0.002 0.000 0.286 99 R C -0.859 175.456 176.300 0.023 0.000 0.969 99 R CA -0.904 55.324 56.100 0.214 0.000 0.898 99 R CB 2.217 32.531 30.300 0.024 0.000 1.183 99 R HN 0.508 nan 8.270 nan 0.000 0.456 100 R N 2.990 123.497 120.500 0.011 0.000 2.254 100 R HA 0.302 4.641 4.340 -0.002 0.000 0.318 100 R C -2.203 173.861 176.300 -0.393 0.000 1.031 100 R CA -1.586 54.189 56.100 -0.541 0.000 0.905 100 R CB 0.732 30.991 30.300 -0.068 0.000 1.050 100 R HN 0.326 nan 8.270 nan 0.000 0.456 101 P HA -0.033 nan 4.420 nan 0.000 0.268 101 P C 0.574 177.757 177.300 -0.194 0.000 1.205 101 P CA -0.314 62.619 63.100 -0.278 0.000 0.771 101 P CB 0.897 32.449 31.700 -0.246 0.000 0.858 102 V N 2.263 122.102 119.914 -0.125 0.000 2.469 102 V HA -0.225 3.894 4.120 -0.002 0.000 0.251 102 V C 1.690 177.745 176.094 -0.064 0.000 1.064 102 V CA 2.109 64.360 62.300 -0.082 0.000 1.066 102 V CB -1.101 30.685 31.823 -0.061 0.000 0.667 102 V HN 0.704 nan 8.190 nan 0.000 0.461 103 N N -0.098 118.564 118.700 -0.063 0.000 2.314 103 N HA 0.033 4.772 4.740 -0.002 0.000 0.200 103 N C -0.046 175.444 175.510 -0.033 0.000 1.135 103 N CA 0.049 53.077 53.050 -0.037 0.000 0.835 103 N CB 0.716 39.189 38.487 -0.023 0.000 0.989 103 N HN 0.388 nan 8.380 nan 0.000 0.478 104 V N 2.232 122.109 119.914 -0.062 0.000 2.334 104 V HA 0.327 4.446 4.120 -0.002 0.000 0.281 104 V C -2.163 173.929 176.094 -0.003 0.000 1.016 104 V CA -1.768 60.511 62.300 -0.035 0.000 0.832 104 V CB 1.394 33.165 31.823 -0.086 0.000 0.999 104 V HN -0.013 nan 8.190 nan 0.000 0.439 105 P HA -0.002 nan 4.420 nan 0.000 0.266 105 P C 0.709 178.075 177.300 0.111 0.000 1.193 105 P CA -0.175 62.959 63.100 0.058 0.000 0.770 105 P CB 0.662 32.393 31.700 0.052 0.000 0.836 106 L N 3.474 124.772 121.223 0.125 0.000 2.131 106 L HA -0.162 4.176 4.340 -0.002 0.000 0.210 106 L C 1.622 178.593 176.870 0.168 0.000 1.092 106 L CA 2.075 57.035 54.840 0.201 0.000 0.759 106 L CB -1.320 40.852 42.059 0.188 0.000 0.903 106 L HN 0.412 nan 8.230 nan 0.000 0.435 107 D N -0.918 119.546 120.400 0.106 0.000 2.117 107 D HA -0.228 4.411 4.640 -0.002 0.000 0.198 107 D C 2.187 178.524 176.300 0.062 0.000 0.982 107 D CA 1.641 55.685 54.000 0.073 0.000 0.828 107 D CB -0.720 40.110 40.800 0.050 0.000 0.967 107 D HN 0.451 nan 8.370 nan 0.000 0.464 108 I N -0.507 120.110 120.570 0.078 0.000 2.142 108 I HA -0.214 3.955 4.170 -0.002 0.000 0.240 108 I C 2.380 178.555 176.117 0.098 0.000 1.078 108 I CA 1.004 62.349 61.300 0.075 0.000 1.343 108 I CB -0.343 37.708 38.000 0.085 0.000 1.046 108 I HN -0.126 nan 8.210 nan 0.000 0.405 109 F N 1.620 121.551 119.950 -0.030 0.000 2.134 109 F HA -0.230 4.295 4.527 -0.002 0.000 0.299 109 F C 2.717 178.431 175.800 -0.144 0.000 1.097 109 F CA 1.611 59.560 58.000 -0.084 0.000 1.264 109 F CB -0.434 38.508 39.000 -0.096 0.000 1.001 109 F HN -0.054 nan 8.300 nan 0.000 0.479 110 S N -0.045 115.584 115.700 -0.117 0.000 2.382 110 S HA -0.210 4.258 4.470 -0.002 0.000 0.228 110 S C 1.851 176.334 174.600 -0.194 0.000 1.027 110 S CA 1.517 59.593 58.200 -0.206 0.000 0.991 110 S CB -0.414 62.770 63.200 -0.026 0.000 0.823 110 S HN 0.510 nan 8.310 nan 0.000 0.469 111 E N 0.644 120.778 120.200 -0.110 0.000 2.110 111 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 111 E C 2.092 178.627 176.600 -0.108 0.000 0.988 111 E CA 0.832 57.181 56.400 -0.086 0.000 0.804 111 E CB -0.049 29.621 29.700 -0.050 0.000 0.745 111 E HN 0.386 nan 8.360 nan 0.000 0.458 112 E N 0.684 120.794 120.200 -0.149 0.000 2.072 112 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 112 E C 2.183 178.716 176.600 -0.113 0.000 0.985 112 E CA 0.675 57.023 56.400 -0.086 0.000 0.801 112 E CB -0.196 29.486 29.700 -0.029 0.000 0.750 112 E HN 0.342 nan 8.360 nan 0.000 0.452 113 I N 1.324 121.632 120.570 -0.436 0.000 2.226 113 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 113 I C 2.366 178.319 176.117 -0.272 0.000 1.100 113 I CA 0.964 61.987 61.300 -0.463 0.000 1.374 113 I CB -0.184 37.392 38.000 -0.706 0.000 1.057 113 I HN -0.010 nan 8.210 nan 0.000 0.413 114 R N 0.543 120.917 120.500 -0.211 0.000 2.070 114 R HA -0.192 4.146 4.340 -0.002 0.000 0.233 114 R C 2.248 178.466 176.300 -0.136 0.000 1.137 114 R CA 1.618 57.630 56.100 -0.146 0.000 0.945 114 R CB -1.589 28.657 30.300 -0.091 0.000 0.845 114 R HN 0.320 nan 8.270 nan 0.000 0.430 115 F N 1.054 120.852 119.950 -0.254 0.000 2.120 115 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 115 F C 1.727 177.274 175.800 -0.422 0.000 1.095 115 F CA 1.463 59.254 58.000 -0.347 0.000 1.249 115 F CB -0.407 38.300 39.000 -0.488 0.000 0.995 115 F HN -0.021 nan 8.300 nan 0.000 0.480 116 Y N 0.658 120.788 120.300 -0.282 0.000 2.529 116 Y HA 0.057 4.605 4.550 -0.002 0.000 0.290 116 Y C 0.606 176.314 175.900 -0.321 0.000 1.177 116 Y CA 0.596 58.483 58.100 -0.355 0.000 1.305 116 Y CB -0.594 37.726 38.460 -0.235 0.000 1.047 116 Y HN 0.133 nan 8.280 nan 0.000 0.522 117 E N -0.087 119.986 120.200 -0.211 0.000 2.271 117 E HA -0.264 4.085 4.350 -0.002 0.000 0.223 117 E C 0.578 177.060 176.600 -0.196 0.000 1.223 117 E CA 0.199 56.487 56.400 -0.186 0.000 0.704 117 E CB -1.666 27.938 29.700 -0.160 0.000 1.194 117 E HN 0.581 nan 8.360 nan 0.000 0.375 118 L N -0.488 120.547 121.223 -0.314 0.000 2.291 118 L HA 0.028 4.367 4.340 -0.002 0.000 0.214 118 L C 1.319 177.978 176.870 -0.352 0.000 1.120 118 L CA 1.040 55.568 54.840 -0.519 0.000 0.799 118 L CB -0.426 41.081 42.059 -0.920 0.000 0.925 118 L HN 0.545 nan 8.230 nan 0.000 0.446 119 G N -0.108 108.557 108.800 -0.225 0.000 2.515 119 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.686 119 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.686 119 G C 0.007 174.845 174.900 -0.102 0.000 1.274 119 G CA -0.139 44.884 45.100 -0.128 0.000 0.874 119 G HN 0.015 nan 8.290 nan 0.000 0.631 120 E N 0.061 120.229 120.200 -0.054 0.000 2.028 120 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 120 E C 2.342 178.935 176.600 -0.013 0.000 0.988 120 E CA 2.538 58.920 56.400 -0.031 0.000 0.799 120 E CB -0.153 29.538 29.700 -0.015 0.000 0.755 120 E HN 0.719 nan 8.360 nan 0.000 0.447 121 E N 0.485 120.684 120.200 -0.002 0.000 2.085 121 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 121 E C 2.131 178.746 176.600 0.025 0.000 0.994 121 E CA 1.292 57.702 56.400 0.017 0.000 0.801 121 E CB -0.468 29.250 29.700 0.029 0.000 0.743 121 E HN 0.325 nan 8.360 nan 0.000 0.453 122 A N 1.325 124.144 122.820 -0.003 0.000 1.873 122 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 122 A C 2.274 179.871 177.584 0.022 0.000 1.193 122 A CA 2.107 54.137 52.037 -0.011 0.000 0.629 122 A CB -0.612 18.286 19.000 -0.171 0.000 0.826 122 A HN 0.279 nan 8.150 nan 0.000 0.447 123 M N -0.277 119.311 119.600 -0.021 0.000 2.117 123 M HA -0.114 4.365 4.480 -0.002 0.000 0.262 123 M C 1.795 178.183 176.300 0.147 0.000 1.065 123 M CA 2.107 57.439 55.300 0.053 0.000 1.114 123 M CB -0.521 32.067 32.600 -0.020 0.000 1.361 123 M HN 0.545 nan 8.290 nan 0.000 0.408 124 E N -0.782 119.462 120.200 0.074 0.000 2.058 124 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 124 E C 1.929 178.567 176.600 0.062 0.000 0.997 124 E CA 1.684 58.119 56.400 0.060 0.000 0.801 124 E CB -0.124 29.595 29.700 0.032 0.000 0.746 124 E HN 0.422 nan 8.360 nan 0.000 0.450 125 M N -0.351 119.293 119.600 0.074 0.000 2.117 125 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 125 M C 2.198 178.549 176.300 0.085 0.000 1.065 125 M CA 1.287 56.628 55.300 0.068 0.000 1.114 125 M CB -0.924 31.723 32.600 0.078 0.000 1.361 125 M HN 0.155 nan 8.290 nan 0.000 0.408 126 F N 1.182 121.141 119.950 0.015 0.000 2.051 126 F HA -0.188 4.337 4.527 -0.002 0.000 0.296 126 F C 2.530 178.346 175.800 0.025 0.000 1.122 126 F CA 1.707 59.726 58.000 0.032 0.000 1.201 126 F CB -0.366 38.656 39.000 0.037 0.000 0.978 126 F HN -0.001 nan 8.300 nan 0.000 0.472 127 R N 0.408 120.935 120.500 0.045 0.000 2.154 127 R HA -0.269 4.070 4.340 -0.002 0.000 0.236 127 R C 2.165 178.363 176.300 -0.170 0.000 1.121 127 R CA 2.387 58.446 56.100 -0.068 0.000 0.915 127 R CB -0.868 29.463 30.300 0.052 0.000 0.856 127 R HN 0.398 nan 8.270 nan 0.000 0.431 128 E N 0.291 120.437 120.200 -0.089 0.000 2.072 128 E HA -0.259 4.090 4.350 -0.002 0.000 0.218 128 E C 1.792 178.318 176.600 -0.124 0.000 1.051 128 E CA 2.199 58.550 56.400 -0.081 0.000 0.880 128 E CB -0.186 29.490 29.700 -0.041 0.000 0.783 128 E HN 0.330 nan 8.360 nan 0.000 0.473 129 D N 0.179 120.494 120.400 -0.143 0.000 2.177 129 D HA -0.225 4.414 4.640 -0.002 0.000 0.189 129 D C 1.894 178.072 176.300 -0.203 0.000 1.002 129 D CA 1.332 55.240 54.000 -0.153 0.000 0.845 129 D CB -0.341 40.368 40.800 -0.153 0.000 0.960 129 D HN 0.248 nan 8.370 nan 0.000 0.447 130 E N 0.710 120.697 120.200 -0.356 0.000 2.012 130 E HA 0.008 4.357 4.350 -0.002 0.000 0.197 130 E C 1.419 177.904 176.600 -0.191 0.000 1.007 130 E CA 1.307 57.505 56.400 -0.337 0.000 0.816 130 E CB -0.099 29.242 29.700 -0.599 0.000 0.762 130 E HN 0.389 nan 8.360 nan 0.000 0.451 131 G N 0.000 108.696 108.800 -0.174 0.000 5.446 131 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 131 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 131 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925