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 2z5t_1_M DATA FIRST_RESID 18 DATA SEQUENCE PGEGTQVHPR APLLQILKVA GAQEEVFTVK EVMHYLGQYI MMKQLYDKQR DATA SEQUENCE QHIVHCHDDP LGELLEVGSF SVKNPSPLYE MLKRNLVIL 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.281 177.300 -0.032 0.000 1.155 18 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 18 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 19 G N 0.566 109.350 108.800 -0.027 0.000 2.759 19 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.197 19 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.197 19 G C 0.226 175.120 174.900 -0.010 0.000 1.067 19 G CA -0.126 44.959 45.100 -0.026 0.000 0.742 19 G HN 0.460 nan 8.290 nan 0.000 0.651 20 E N 2.078 122.274 120.200 -0.006 0.000 2.443 20 E HA 0.197 4.545 4.350 -0.003 0.000 0.310 20 E C 1.335 177.939 176.600 0.007 0.000 1.202 20 E CA 0.358 56.758 56.400 -0.000 0.000 1.301 20 E CB -0.530 29.170 29.700 -0.001 0.000 1.104 20 E HN 0.425 nan 8.360 nan 0.000 0.487 21 G N 3.060 111.867 108.800 0.011 0.000 2.380 21 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.298 21 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.298 21 G C 0.545 175.461 174.900 0.027 0.000 0.989 21 G CA 0.879 45.991 45.100 0.020 0.000 0.836 21 G HN 0.386 nan 8.290 nan 0.000 0.511 22 T N 1.112 115.681 114.554 0.026 0.000 2.933 22 T HA 0.273 4.621 4.350 -0.003 0.000 0.306 22 T C 0.508 175.239 174.700 0.052 0.000 1.045 22 T CA 0.280 62.399 62.100 0.031 0.000 1.143 22 T CB 0.967 69.850 68.868 0.024 0.000 1.003 22 T HN 0.360 nan 8.240 nan 0.000 0.540 23 Q N 2.100 121.932 119.800 0.053 0.000 2.257 23 Q HA 0.546 4.885 4.340 -0.003 0.000 0.255 23 Q C -0.080 175.977 176.000 0.094 0.000 0.920 23 Q CA -0.589 55.259 55.803 0.075 0.000 0.927 23 Q CB 1.722 30.493 28.738 0.054 0.000 1.229 23 Q HN 0.633 nan 8.270 nan 0.000 0.433 24 V N -0.574 119.426 119.914 0.143 0.000 2.962 24 V HA 0.544 4.663 4.120 -0.003 0.000 0.313 24 V C -1.101 175.144 176.094 0.252 0.000 1.099 24 V CA -1.062 61.332 62.300 0.156 0.000 0.971 24 V CB 2.134 34.022 31.823 0.109 0.000 1.028 24 V HN 0.824 nan 8.190 nan 0.000 0.430 25 H N 4.275 123.408 119.070 0.105 0.000 2.551 25 H HA 0.731 5.285 4.556 -0.002 0.000 0.321 25 H C -2.902 172.466 175.328 0.068 0.000 1.028 25 H CA -2.075 54.044 56.048 0.118 0.000 1.215 25 H CB 2.089 31.896 29.762 0.075 0.000 1.414 25 H HN 0.588 nan 8.280 nan 0.000 0.480 26 P HA 0.164 nan 4.420 nan 0.000 0.279 26 P C -0.291 176.749 177.300 -0.433 0.000 1.239 26 P CA -0.378 62.529 63.100 -0.321 0.000 0.789 26 P CB 0.857 32.359 31.700 -0.331 0.000 0.933 27 R N 1.847 122.199 120.500 -0.247 0.000 2.784 27 R HA 0.170 4.509 4.340 -0.003 0.000 0.266 27 R C 1.633 177.836 176.300 -0.161 0.000 1.044 27 R CA 0.063 56.058 56.100 -0.175 0.000 1.151 27 R CB -0.052 30.190 30.300 -0.097 0.000 1.037 27 R HN 0.497 nan 8.270 nan 0.000 0.478 28 A N 4.232 126.992 122.820 -0.100 0.000 1.915 28 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 28 A C -0.520 177.018 177.584 -0.077 0.000 1.198 28 A CA 1.634 53.630 52.037 -0.068 0.000 0.647 28 A CB -1.474 17.511 19.000 -0.027 0.000 0.825 28 A HN 0.615 nan 8.150 nan 0.000 0.456 29 P HA -0.108 nan 4.420 nan 0.000 0.216 29 P C 1.630 178.859 177.300 -0.117 0.000 1.153 29 P CA 0.842 63.894 63.100 -0.080 0.000 0.848 29 P CB -0.082 31.577 31.700 -0.069 0.000 0.787 30 L N -0.968 120.170 121.223 -0.143 0.000 2.056 30 L HA -0.072 4.267 4.340 -0.003 0.000 0.207 30 L C 2.147 178.888 176.870 -0.214 0.000 1.078 30 L CA 1.570 56.295 54.840 -0.190 0.000 0.749 30 L CB -1.565 40.377 42.059 -0.196 0.000 0.901 30 L HN -0.153 nan 8.230 nan 0.000 0.433 31 L N -0.458 120.650 121.223 -0.191 0.000 2.042 31 L HA -0.262 4.076 4.340 -0.003 0.000 0.210 31 L C 2.540 179.348 176.870 -0.103 0.000 1.076 31 L CA 1.819 56.564 54.840 -0.158 0.000 0.749 31 L CB -0.742 41.251 42.059 -0.109 0.000 0.893 31 L HN 0.440 nan 8.230 nan 0.000 0.432 32 Q N -0.809 118.940 119.800 -0.085 0.000 2.096 32 Q HA -0.235 4.104 4.340 -0.003 0.000 0.204 32 Q C 2.316 178.279 176.000 -0.062 0.000 0.982 32 Q CA 2.165 57.937 55.803 -0.052 0.000 0.850 32 Q CB -0.205 28.511 28.738 -0.038 0.000 0.901 32 Q HN 0.591 nan 8.270 nan 0.000 0.422 33 I N 0.368 120.851 120.570 -0.144 0.000 2.226 33 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 33 I C 2.048 178.066 176.117 -0.166 0.000 1.100 33 I CA 0.992 62.135 61.300 -0.262 0.000 1.374 33 I CB -0.129 37.563 38.000 -0.513 0.000 1.057 33 I HN 0.211 nan 8.210 nan 0.000 0.413 34 L N 0.107 121.230 121.223 -0.167 0.000 2.141 34 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 34 L C 2.396 179.213 176.870 -0.088 0.000 1.094 34 L CA 1.292 56.052 54.840 -0.133 0.000 0.763 34 L CB -0.630 41.251 42.059 -0.297 0.000 0.908 34 L HN 0.167 nan 8.230 nan 0.000 0.437 35 K N -0.181 120.191 120.400 -0.047 0.000 2.155 35 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 35 K C 2.093 178.717 176.600 0.039 0.000 1.052 35 K CA 0.769 57.049 56.287 -0.011 0.000 0.948 35 K CB -0.061 32.444 32.500 0.008 0.000 0.728 35 K HN 0.084 nan 8.250 nan 0.000 0.448 36 V N 1.464 121.428 119.914 0.083 0.000 2.343 36 V HA -0.222 3.897 4.120 -0.003 0.000 0.247 36 V C 2.174 178.373 176.094 0.175 0.000 1.051 36 V CA 2.023 64.408 62.300 0.142 0.000 1.036 36 V CB -0.534 31.428 31.823 0.231 0.000 0.654 36 V HN 0.330 nan 8.190 nan 0.000 0.451 37 A N -0.818 122.146 122.820 0.239 0.000 2.248 37 A HA 0.300 4.619 4.320 -0.003 0.000 0.210 37 A C 1.937 179.688 177.584 0.278 0.000 1.174 37 A CA 1.328 53.535 52.037 0.282 0.000 0.750 37 A CB -0.506 18.723 19.000 0.382 0.000 0.780 37 A HN 1.185 nan 8.150 nan 0.000 0.478 38 G N -2.723 106.173 108.800 0.161 0.000 2.192 38 G HA2 0.172 4.131 3.960 -0.003 0.000 0.193 38 G HA3 0.172 4.131 3.960 -0.003 0.000 0.193 38 G C 0.337 175.267 174.900 0.049 0.000 0.999 38 G CA 0.003 45.197 45.100 0.157 0.000 0.659 38 G HN 1.512 nan 8.290 nan 0.000 0.503 39 A N 0.466 123.126 122.820 -0.266 0.000 2.454 39 A HA 0.612 4.931 4.320 -0.003 0.000 0.260 39 A C 0.598 178.101 177.584 -0.134 0.000 1.106 39 A CA 0.471 52.211 52.037 -0.495 0.000 0.780 39 A CB 0.177 18.717 19.000 -0.766 0.000 1.044 39 A HN 0.447 nan 8.150 nan 0.000 0.498 40 Q N 1.486 121.237 119.800 -0.081 0.000 2.788 40 Q HA 0.391 4.729 4.340 -0.003 0.000 0.278 40 Q C -0.977 174.972 176.000 -0.086 0.000 1.126 40 Q CA -0.072 55.706 55.803 -0.043 0.000 1.017 40 Q CB 0.618 29.350 28.738 -0.011 0.000 1.219 40 Q HN 0.758 nan 8.270 nan 0.000 0.503 41 E N 0.001 120.138 120.200 -0.105 0.000 2.390 41 E HA 0.184 4.532 4.350 -0.003 0.000 0.280 41 E C -0.755 175.777 176.600 -0.113 0.000 0.992 41 E CA -0.181 56.060 56.400 -0.265 0.000 0.790 41 E CB 1.619 30.894 29.700 -0.707 0.000 1.248 41 E HN 0.141 nan 8.360 nan 0.000 0.447 42 E N 0.733 120.865 120.200 -0.114 0.000 2.421 42 E HA 0.317 4.665 4.350 -0.003 0.000 0.209 42 E C -0.766 175.982 176.600 0.247 0.000 0.871 42 E CA 0.315 56.811 56.400 0.160 0.000 1.064 42 E CB 1.072 30.833 29.700 0.102 0.000 1.075 42 E HN 0.193 nan 8.360 nan 0.000 0.513 43 V N 1.454 121.311 119.914 -0.095 0.000 2.555 43 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 43 V C -0.845 175.067 176.094 -0.303 0.000 1.038 43 V CA -0.576 61.717 62.300 -0.011 0.000 0.887 43 V CB 1.268 33.073 31.823 -0.030 0.000 0.991 43 V HN 0.040 nan 8.190 nan 0.000 0.434 44 F N 0.933 120.927 119.950 0.074 0.000 2.626 44 F HA 0.599 5.125 4.527 -0.001 0.000 0.311 44 F C 0.508 176.346 175.800 0.063 0.000 1.088 44 F CA -0.830 57.217 58.000 0.077 0.000 0.949 44 F CB 2.277 41.329 39.000 0.088 0.000 1.322 44 F HN 0.534 nan 8.300 nan 0.000 0.461 45 T N -1.726 112.979 114.554 0.251 0.000 2.874 45 T HA 0.324 4.673 4.350 -0.003 0.000 0.281 45 T C 0.936 175.743 174.700 0.179 0.000 0.994 45 T CA -0.715 61.485 62.100 0.167 0.000 1.015 45 T CB 1.380 70.311 68.868 0.106 0.000 1.028 45 T HN 0.358 nan 8.240 nan 0.000 0.523 46 V N 1.527 121.506 119.914 0.108 0.000 2.392 46 V HA -0.171 3.947 4.120 -0.003 0.000 0.249 46 V C 2.835 178.988 176.094 0.097 0.000 1.059 46 V CA 2.323 64.671 62.300 0.080 0.000 1.051 46 V CB -1.016 30.828 31.823 0.035 0.000 0.658 46 V HN 1.042 nan 8.190 nan 0.000 0.455 47 K N 0.204 120.661 120.400 0.094 0.000 2.063 47 K HA -0.254 4.065 4.320 -0.003 0.000 0.208 47 K C 2.112 178.796 176.600 0.140 0.000 1.048 47 K CA 2.071 58.415 56.287 0.095 0.000 0.928 47 K CB -0.158 32.381 32.500 0.065 0.000 0.713 47 K HN 0.572 nan 8.250 nan 0.000 0.442 48 E N -0.074 120.240 120.200 0.190 0.000 2.106 48 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 48 E C 1.972 178.825 176.600 0.422 0.000 0.984 48 E CA 1.221 57.807 56.400 0.309 0.000 0.806 48 E CB 0.107 30.055 29.700 0.414 0.000 0.750 48 E HN 0.098 nan 8.360 nan 0.000 0.458 49 V N 1.168 121.244 119.914 0.270 0.000 2.295 49 V HA -0.291 3.828 4.120 -0.003 0.000 0.246 49 V C 2.262 178.426 176.094 0.117 0.000 1.049 49 V CA 1.437 63.787 62.300 0.082 0.000 1.024 49 V CB -0.330 31.459 31.823 -0.057 0.000 0.648 49 V HN 0.358 nan 8.190 nan 0.000 0.447 50 M N -0.492 119.181 119.600 0.122 0.000 2.159 50 M HA -0.172 4.307 4.480 -0.003 0.000 0.263 50 M C 2.192 178.555 176.300 0.104 0.000 1.063 50 M CA 2.108 57.475 55.300 0.111 0.000 1.110 50 M CB -1.602 31.070 32.600 0.119 0.000 1.374 50 M HN 0.611 nan 8.290 nan 0.000 0.411 51 H N -0.078 119.002 119.070 0.018 0.000 2.290 51 H HA -0.214 4.341 4.556 -0.002 0.000 0.298 51 H C 1.703 176.969 175.328 -0.103 0.000 1.087 51 H CA 2.333 58.329 56.048 -0.087 0.000 1.291 51 H CB -0.297 29.338 29.762 -0.211 0.000 1.369 51 H HN 0.298 nan 8.280 nan 0.000 0.492 52 Y N -0.069 120.281 120.300 0.083 0.000 2.373 52 Y HA -0.059 4.489 4.550 -0.004 0.000 0.293 52 Y C 2.525 178.429 175.900 0.007 0.000 1.129 52 Y CA 0.856 58.974 58.100 0.029 0.000 1.226 52 Y CB -0.185 38.359 38.460 0.140 0.000 1.000 52 Y HN 0.214 nan 8.280 nan 0.000 0.549 53 L N -1.159 120.138 121.223 0.124 0.000 2.017 53 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 53 L C 2.673 179.623 176.870 0.134 0.000 1.073 53 L CA 1.412 56.310 54.840 0.097 0.000 0.745 53 L CB -1.077 41.012 42.059 0.050 0.000 0.894 53 L HN 0.310 nan 8.230 nan 0.000 0.432 54 G N -1.170 107.664 108.800 0.056 0.000 2.440 54 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.218 54 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.218 54 G C 1.478 176.383 174.900 0.009 0.000 1.154 54 G CA 0.248 45.364 45.100 0.026 0.000 0.767 54 G HN 0.257 nan 8.290 nan 0.000 0.552 55 Q N -0.431 119.325 119.800 -0.074 0.000 2.077 55 Q HA -0.181 4.157 4.340 -0.003 0.000 0.206 55 Q C 2.184 178.242 176.000 0.096 0.000 0.989 55 Q CA 1.561 57.340 55.803 -0.039 0.000 0.853 55 Q CB -0.599 28.095 28.738 -0.073 0.000 0.907 55 Q HN 0.700 nan 8.270 nan 0.000 0.418 56 Y N 0.741 121.064 120.300 0.038 0.000 2.145 56 Y HA -0.187 4.361 4.550 -0.003 0.000 0.286 56 Y C 2.181 178.114 175.900 0.056 0.000 1.145 56 Y CA 1.427 59.559 58.100 0.053 0.000 1.148 56 Y CB -0.299 38.193 38.460 0.054 0.000 0.981 56 Y HN 0.006 nan 8.280 nan 0.000 0.507 57 I N -0.289 120.417 120.570 0.227 0.000 2.226 57 I HA -0.362 3.807 4.170 -0.003 0.000 0.245 57 I C 2.633 178.825 176.117 0.126 0.000 1.100 57 I CA 1.780 63.176 61.300 0.160 0.000 1.374 57 I CB -0.332 37.802 38.000 0.223 0.000 1.057 57 I HN 0.366 nan 8.210 nan 0.000 0.413 58 M N 0.510 120.195 119.600 0.142 0.000 2.077 58 M HA -0.219 4.260 4.480 -0.003 0.000 0.261 58 M C 2.457 178.816 176.300 0.099 0.000 1.070 58 M CA 1.815 57.233 55.300 0.197 0.000 1.125 58 M CB -0.059 32.592 32.600 0.085 0.000 1.339 58 M HN 0.225 nan 8.290 nan 0.000 0.409 59 M N -1.420 118.180 119.600 -0.000 0.000 2.319 59 M HA -0.099 4.380 4.480 -0.003 0.000 0.265 59 M C 1.130 177.355 176.300 -0.124 0.000 1.068 59 M CA 1.605 56.878 55.300 -0.045 0.000 1.118 59 M CB -0.732 31.850 32.600 -0.030 0.000 1.395 59 M HN 0.061 nan 8.290 nan 0.000 0.435 60 K N 0.955 121.218 120.400 -0.229 0.000 2.444 60 K HA 0.125 4.444 4.320 -0.003 0.000 0.193 60 K C -0.166 176.297 176.600 -0.228 0.000 1.024 60 K CA 0.019 56.141 56.287 -0.275 0.000 1.077 60 K CB 0.102 32.316 32.500 -0.476 0.000 0.833 60 K HN 0.479 nan 8.250 nan 0.000 0.517 61 Q N 0.380 120.053 119.800 -0.211 0.000 2.452 61 Q HA -0.193 4.145 4.340 -0.003 0.000 0.318 61 Q C 0.436 176.138 176.000 -0.498 0.000 1.386 61 Q CA 0.068 55.614 55.803 -0.428 0.000 0.872 61 Q CB -1.702 26.820 28.738 -0.359 0.000 1.151 61 Q HN 0.390 nan 8.270 nan 0.000 0.417 62 L N -0.523 120.521 121.223 -0.299 0.000 2.341 62 L HA 0.006 4.344 4.340 -0.003 0.000 0.214 62 L C 1.083 177.862 176.870 -0.152 0.000 1.115 62 L CA 0.276 55.019 54.840 -0.162 0.000 0.820 62 L CB -0.307 41.739 42.059 -0.021 0.000 0.944 62 L HN 0.429 nan 8.230 nan 0.000 0.452 63 Y N -0.580 119.674 120.300 -0.077 0.000 2.578 63 Y HA 0.092 4.640 4.550 -0.003 0.000 0.339 63 Y C 0.523 176.379 175.900 -0.073 0.000 1.231 63 Y CA -1.366 56.652 58.100 -0.137 0.000 1.461 63 Y CB -0.257 38.125 38.460 -0.129 0.000 1.323 63 Y HN -0.057 nan 8.280 nan 0.000 0.590 64 D N 2.719 123.127 120.400 0.013 0.000 2.458 64 D HA -0.044 4.594 4.640 -0.003 0.000 0.243 64 D C 0.392 176.775 176.300 0.138 0.000 1.146 64 D CA 0.115 54.163 54.000 0.080 0.000 0.877 64 D CB 0.890 41.684 40.800 -0.011 0.000 1.176 64 D HN 0.803 nan 8.370 nan 0.000 0.461 65 K N 2.599 123.053 120.400 0.089 0.000 2.057 65 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 65 K C 1.761 178.421 176.600 0.099 0.000 1.049 65 K CA 1.307 57.660 56.287 0.109 0.000 0.931 65 K CB 0.139 32.665 32.500 0.043 0.000 0.714 65 K HN 0.337 nan 8.250 nan 0.000 0.440 66 Q N 0.007 119.846 119.800 0.064 0.000 2.204 66 Q HA 0.075 4.414 4.340 -0.003 0.000 0.198 66 Q C -0.004 176.020 176.000 0.040 0.000 0.946 66 Q CA 1.041 56.872 55.803 0.046 0.000 0.859 66 Q CB 0.621 29.380 28.738 0.035 0.000 0.946 66 Q HN 0.082 nan 8.270 nan 0.000 0.474 67 R N 0.742 121.250 120.500 0.013 0.000 2.443 67 R HA 0.277 4.615 4.340 -0.003 0.000 0.287 67 R C -0.068 176.148 176.300 -0.141 0.000 1.425 67 R CA -0.055 56.028 56.100 -0.027 0.000 1.300 67 R CB 0.733 30.999 30.300 -0.056 0.000 1.129 67 R HN 0.168 nan 8.270 nan 0.000 0.577 68 Q N 1.279 121.063 119.800 -0.027 0.000 2.482 68 Q HA -0.085 4.253 4.340 -0.003 0.000 0.209 68 Q C 1.349 177.285 176.000 -0.106 0.000 0.961 68 Q CA 0.693 56.466 55.803 -0.049 0.000 0.945 68 Q CB 0.218 28.906 28.738 -0.083 0.000 1.012 68 Q HN 0.661 nan 8.270 nan 0.000 0.515 69 H N -0.767 118.239 119.070 -0.106 0.000 2.547 69 H HA 0.082 4.636 4.556 -0.003 0.000 0.272 69 H C 0.433 175.628 175.328 -0.222 0.000 0.989 69 H CA 0.064 56.028 56.048 -0.140 0.000 1.214 69 H CB 0.271 29.974 29.762 -0.099 0.000 1.389 69 H HN 0.038 nan 8.280 nan 0.000 0.577 70 I N 2.968 123.121 120.570 -0.695 0.000 2.342 70 I HA 0.144 4.313 4.170 -0.003 0.000 0.291 70 I C -0.129 175.631 176.117 -0.595 0.000 1.010 70 I CA -0.728 60.184 61.300 -0.646 0.000 1.308 70 I CB 1.755 39.375 38.000 -0.633 0.000 1.400 70 I HN -0.098 nan 8.210 nan 0.000 0.488 71 V N 6.449 125.941 119.914 -0.704 0.000 2.384 71 V HA 0.281 4.400 4.120 -0.003 0.000 0.287 71 V C -0.041 175.815 176.094 -0.397 0.000 1.020 71 V CA -0.724 61.251 62.300 -0.541 0.000 0.850 71 V CB 1.429 32.847 31.823 -0.674 0.000 0.987 71 V HN 0.537 nan 8.190 nan 0.000 0.436 72 H N 4.024 123.071 119.070 -0.038 0.000 2.741 72 H HA 0.202 4.757 4.556 -0.003 0.000 0.282 72 H C 0.652 176.010 175.328 0.049 0.000 1.122 72 H CA -0.372 55.719 56.048 0.072 0.000 1.293 72 H CB 1.101 30.919 29.762 0.094 0.000 1.415 72 H HN 0.937 nan 8.280 nan 0.000 0.472 73 C N 1.177 120.615 119.300 0.229 0.000 3.038 73 C HA 0.157 4.615 4.460 -0.003 0.000 0.279 73 C C 1.164 176.217 174.990 0.106 0.000 1.276 73 C CA -0.797 58.316 59.018 0.158 0.000 1.697 73 C CB -2.052 25.830 27.740 0.238 0.000 2.032 73 C HN 0.809 nan 8.230 nan 0.000 0.636 74 H N 0.162 119.297 119.070 0.108 0.000 2.871 74 H HA 0.296 4.851 4.556 -0.003 0.000 0.355 74 H C 0.297 175.655 175.328 0.050 0.000 1.092 74 H CA 0.852 56.941 56.048 0.068 0.000 1.420 74 H CB -0.016 29.778 29.762 0.052 0.000 1.400 74 H HN 0.324 nan 8.280 nan 0.000 0.604 75 D N 0.185 120.604 120.400 0.032 0.000 2.811 75 D HA -0.242 4.397 4.640 -0.003 0.000 0.231 75 D C -0.797 175.471 176.300 -0.052 0.000 1.157 75 D CA 1.644 55.631 54.000 -0.021 0.000 0.716 75 D CB -1.219 39.564 40.800 -0.027 0.000 1.077 75 D HN 0.839 nan 8.370 nan 0.000 0.428 76 D N -1.797 118.596 120.400 -0.013 0.000 2.732 76 D HA 0.312 4.951 4.640 -0.003 0.000 0.229 76 D C -2.003 174.335 176.300 0.064 0.000 1.152 76 D CA -1.884 52.136 54.000 0.034 0.000 0.854 76 D CB 1.891 42.725 40.800 0.058 0.000 1.590 76 D HN -0.358 nan 8.370 nan 0.000 0.468 77 P HA -0.148 nan 4.420 nan 0.000 0.217 77 P C 1.301 178.606 177.300 0.008 0.000 1.148 77 P CA 0.513 63.639 63.100 0.042 0.000 0.834 77 P CB 0.171 31.901 31.700 0.049 0.000 0.783 78 L N -0.381 120.869 121.223 0.046 0.000 2.046 78 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 78 L C 2.274 179.155 176.870 0.019 0.000 1.077 78 L CA 2.295 57.133 54.840 -0.003 0.000 0.747 78 L CB -1.622 40.499 42.059 0.104 0.000 0.896 78 L HN -0.040 nan 8.230 nan 0.000 0.432 79 G N -1.158 107.680 108.800 0.063 0.000 2.442 79 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.219 79 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.219 79 G C 1.404 176.320 174.900 0.027 0.000 1.141 79 G CA 0.860 45.998 45.100 0.063 0.000 0.763 79 G HN 0.543 nan 8.290 nan 0.000 0.554 80 E N -0.012 120.197 120.200 0.014 0.000 2.085 80 E HA -0.072 4.276 4.350 -0.003 0.000 0.194 80 E C 2.516 179.102 176.600 -0.023 0.000 0.994 80 E CA 0.709 57.108 56.400 -0.001 0.000 0.801 80 E CB -0.188 29.509 29.700 -0.004 0.000 0.743 80 E HN 0.393 nan 8.360 nan 0.000 0.453 81 L N 0.328 121.525 121.223 -0.044 0.000 2.072 81 L HA -0.121 4.217 4.340 -0.003 0.000 0.205 81 L C 2.368 179.193 176.870 -0.076 0.000 1.079 81 L CA 0.731 55.530 54.840 -0.068 0.000 0.752 81 L CB -0.202 41.797 42.059 -0.099 0.000 0.906 81 L HN 0.173 nan 8.230 nan 0.000 0.436 82 L N -0.792 120.382 121.223 -0.082 0.000 2.179 82 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 82 L C 0.809 177.638 176.870 -0.069 0.000 1.096 82 L CA 0.623 55.394 54.840 -0.114 0.000 0.779 82 L CB -0.199 41.768 42.059 -0.154 0.000 0.922 82 L HN 0.300 nan 8.230 nan 0.000 0.443 83 E N -0.961 119.222 120.200 -0.029 0.000 3.413 83 E HA -0.177 4.171 4.350 -0.003 0.000 0.300 83 E C -0.452 176.153 176.600 0.008 0.000 0.891 83 E CA 0.467 56.862 56.400 -0.009 0.000 1.050 83 E CB -1.629 28.060 29.700 -0.019 0.000 1.534 83 E HN 0.423 nan 8.360 nan 0.000 0.436 84 V N -4.703 115.226 119.914 0.025 0.000 3.040 84 V HA 0.795 4.913 4.120 -0.003 0.000 0.312 84 V C 1.214 177.374 176.094 0.109 0.000 1.115 84 V CA -0.199 62.136 62.300 0.058 0.000 0.998 84 V CB 1.945 33.805 31.823 0.062 0.000 1.042 84 V HN 0.023 nan 8.190 nan 0.000 0.433 85 G N 1.257 110.130 108.800 0.122 0.000 2.464 85 G HA2 0.357 4.316 3.960 -0.003 0.000 0.217 85 G HA3 0.357 4.316 3.960 -0.003 0.000 0.217 85 G C 0.543 175.593 174.900 0.250 0.000 1.138 85 G CA 0.915 46.121 45.100 0.177 0.000 0.793 85 G HN 1.564 nan 8.290 nan 0.000 0.539 86 S N -1.246 114.582 115.700 0.215 0.000 2.615 86 S HA 0.744 5.212 4.470 -0.003 0.000 0.269 86 S C -1.066 173.688 174.600 0.258 0.000 1.161 86 S CA -0.951 57.375 58.200 0.211 0.000 0.817 86 S CB 1.783 65.075 63.200 0.152 0.000 1.131 86 S HN 0.942 nan 8.310 nan 0.000 0.467 87 F N -1.179 118.748 119.950 -0.038 0.000 2.713 87 F HA 0.838 5.364 4.527 -0.003 0.000 0.311 87 F C -0.738 175.025 175.800 -0.060 0.000 1.141 87 F CA -0.801 57.174 58.000 -0.042 0.000 0.939 87 F CB 1.262 40.237 39.000 -0.043 0.000 1.325 87 F HN 0.736 nan 8.300 nan 0.000 0.453 88 S N 0.928 116.612 115.700 -0.027 0.000 2.508 88 S HA 0.417 4.885 4.470 -0.003 0.000 0.284 88 S C 0.839 175.451 174.600 0.021 0.000 1.192 88 S CA -0.145 58.015 58.200 -0.067 0.000 1.070 88 S CB 1.503 64.775 63.200 0.120 0.000 1.004 88 S HN 1.537 nan 8.310 nan 0.000 0.493 89 V N 3.782 123.661 119.914 -0.059 0.000 2.913 89 V HA 0.080 4.198 4.120 -0.003 0.000 0.260 89 V C 1.457 177.597 176.094 0.077 0.000 1.098 89 V CA 1.306 63.643 62.300 0.061 0.000 1.121 89 V CB -0.725 31.108 31.823 0.017 0.000 0.714 89 V HN 0.859 nan 8.190 nan 0.000 0.487 90 K N 1.199 121.638 120.400 0.066 0.000 2.444 90 K HA 0.135 4.453 4.320 -0.003 0.000 0.193 90 K C 0.843 177.471 176.600 0.048 0.000 1.024 90 K CA 0.659 56.968 56.287 0.037 0.000 1.077 90 K CB -0.156 32.332 32.500 -0.020 0.000 0.833 90 K HN 0.665 nan 8.250 nan 0.000 0.517 91 N N 1.438 120.183 118.700 0.074 0.000 2.696 91 N HA 0.113 4.851 4.740 -0.003 0.000 0.308 91 N C -2.261 173.275 175.510 0.045 0.000 1.915 91 N CA -1.333 51.755 53.050 0.064 0.000 0.906 91 N CB 0.887 39.420 38.487 0.076 0.000 1.284 91 N HN -0.121 nan 8.380 nan 0.000 0.488 92 P HA 0.003 nan 4.420 nan 0.000 0.253 92 P C 1.277 178.264 177.300 -0.521 0.000 1.260 92 P CA 0.240 63.177 63.100 -0.271 0.000 0.800 92 P CB 0.440 31.874 31.700 -0.443 0.000 1.162 93 S N 1.843 117.405 115.700 -0.231 0.000 2.372 93 S HA -0.118 4.351 4.470 -0.003 0.000 0.227 93 S C -0.549 173.958 174.600 -0.156 0.000 1.044 93 S CA 1.808 59.938 58.200 -0.116 0.000 1.050 93 S CB -1.741 61.456 63.200 -0.006 0.000 0.901 93 S HN 0.122 nan 8.310 nan 0.000 0.447 94 P HA -0.030 nan 4.420 nan 0.000 0.218 94 P C 1.611 178.719 177.300 -0.320 0.000 1.148 94 P CA 0.674 63.638 63.100 -0.227 0.000 0.822 94 P CB -0.130 31.418 31.700 -0.254 0.000 0.784 95 L N -1.474 119.455 121.223 -0.490 0.000 2.005 95 L HA -0.145 4.194 4.340 -0.003 0.000 0.207 95 L C 2.346 179.109 176.870 -0.179 0.000 1.072 95 L CA 1.807 56.374 54.840 -0.454 0.000 0.744 95 L CB -1.398 40.312 42.059 -0.583 0.000 0.895 95 L HN -0.012 nan 8.230 nan 0.000 0.433 96 Y N -0.314 119.921 120.300 -0.108 0.000 2.224 96 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 96 Y C 2.484 178.344 175.900 -0.066 0.000 1.146 96 Y CA 0.933 58.993 58.100 -0.067 0.000 1.182 96 Y CB -0.237 38.200 38.460 -0.039 0.000 0.983 96 Y HN 0.318 nan 8.280 nan 0.000 0.524 97 E N -0.006 120.235 120.200 0.069 0.000 2.051 97 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 97 E C 2.238 178.826 176.600 -0.019 0.000 0.991 97 E CA 1.264 57.673 56.400 0.014 0.000 0.799 97 E CB -0.218 29.474 29.700 -0.013 0.000 0.748 97 E HN 0.321 nan 8.360 nan 0.000 0.449 98 M N 0.981 120.545 119.600 -0.060 0.000 2.082 98 M HA -0.213 4.265 4.480 -0.003 0.000 0.258 98 M C 2.089 178.356 176.300 -0.056 0.000 1.069 98 M CA 1.692 56.947 55.300 -0.076 0.000 1.102 98 M CB -0.471 32.053 32.600 -0.126 0.000 1.336 98 M HN 0.162 nan 8.290 nan 0.000 0.404 99 L N -0.256 120.947 121.223 -0.032 0.000 2.131 99 L HA -0.239 4.100 4.340 -0.003 0.000 0.210 99 L C 2.426 179.286 176.870 -0.015 0.000 1.092 99 L CA 1.187 56.014 54.840 -0.021 0.000 0.759 99 L CB -0.637 41.435 42.059 0.021 0.000 0.903 99 L HN 0.316 nan 8.230 nan 0.000 0.435 100 K N -0.028 120.372 120.400 -0.001 0.000 2.097 100 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 100 K C 2.213 178.805 176.600 -0.014 0.000 1.049 100 K CA 1.222 57.506 56.287 -0.004 0.000 0.933 100 K CB -0.075 32.428 32.500 0.004 0.000 0.717 100 K HN 0.283 nan 8.250 nan 0.000 0.442 101 R N 0.255 120.742 120.500 -0.022 0.000 2.193 101 R HA 0.041 4.379 4.340 -0.003 0.000 0.213 101 R C 1.122 177.400 176.300 -0.037 0.000 1.055 101 R CA 0.708 56.792 56.100 -0.027 0.000 0.995 101 R CB 0.069 30.350 30.300 -0.031 0.000 0.893 101 R HN 0.226 nan 8.270 nan 0.000 0.459 102 N N -0.060 118.610 118.700 -0.049 0.000 2.184 102 N HA 0.145 4.883 4.740 -0.003 0.000 0.206 102 N C -0.480 174.980 175.510 -0.082 0.000 1.151 102 N CA 0.169 53.176 53.050 -0.072 0.000 0.878 102 N CB 1.181 39.612 38.487 -0.093 0.000 1.014 102 N HN 0.050 nan 8.380 nan 0.000 0.512 103 L N 1.299 122.490 121.223 -0.053 0.000 2.341 103 L HA 0.502 4.840 4.340 -0.003 0.000 0.278 103 L C -0.449 176.417 176.870 -0.006 0.000 1.005 103 L CA -0.836 53.980 54.840 -0.040 0.000 0.818 103 L CB 2.636 44.680 42.059 -0.026 0.000 1.259 103 L HN -0.321 nan 8.230 nan 0.000 0.418 104 V N 4.322 124.248 119.914 0.019 0.000 2.370 104 V HA 0.354 4.473 4.120 -0.003 0.000 0.279 104 V C 0.382 176.519 176.094 0.073 0.000 1.029 104 V CA -0.448 61.885 62.300 0.054 0.000 0.870 104 V CB 1.695 33.575 31.823 0.095 0.000 0.984 104 V HN 0.503 nan 8.190 nan 0.000 0.451 105 I N 6.292 126.892 120.570 0.050 0.000 2.471 105 I HA 0.214 4.383 4.170 -0.003 0.000 0.286 105 I C 0.045 176.193 176.117 0.052 0.000 1.079 105 I CA 0.324 61.653 61.300 0.048 0.000 1.398 105 I CB 0.496 38.514 38.000 0.029 0.000 1.403 105 I HN 0.437 nan 8.210 nan 0.000 0.530 106 L N 0.000 121.258 121.223 0.058 0.000 2.949 106 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 106 L CA 0.000 54.867 54.840 0.044 0.000 0.813 106 L CB 0.000 42.090 42.059 0.052 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502