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 2eky_1_H DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.303 176.300 0.005 0.000 1.140 4 M CA 0.000 55.306 55.300 0.010 0.000 0.988 4 M CB 0.000 32.605 32.600 0.009 0.000 1.302 5 R N 3.518 124.021 120.500 0.004 0.000 2.937 5 R HA 0.414 4.757 4.340 0.005 0.000 0.264 5 R C -0.651 175.645 176.300 -0.006 0.000 1.334 5 R CA -0.423 55.676 56.100 -0.001 0.000 1.516 5 R CB 0.567 30.866 30.300 -0.002 0.000 1.187 5 R HN 0.760 nan 8.270 nan 0.000 0.609 6 K N 2.758 123.154 120.400 -0.006 0.000 2.412 6 K HA 0.126 4.449 4.320 0.005 0.000 0.281 6 K C -0.367 176.221 176.600 -0.020 0.000 1.027 6 K CA -0.202 56.078 56.287 -0.011 0.000 0.989 6 K CB 0.745 33.239 32.500 -0.009 0.000 0.935 6 K HN 0.344 nan 8.250 nan 0.000 0.475 7 V N 0.441 120.338 119.914 -0.028 0.000 3.181 7 V HA 0.636 4.759 4.120 0.005 0.000 0.308 7 V C -1.167 174.898 176.094 -0.048 0.000 1.214 7 V CA -1.056 61.221 62.300 -0.038 0.000 1.053 7 V CB 1.998 33.793 31.823 -0.046 0.000 1.069 7 V HN 0.416 nan 8.190 nan 0.000 0.441 8 V N 1.386 121.268 119.914 -0.053 0.000 2.495 8 V HA 0.983 5.106 4.120 0.005 0.000 0.298 8 V C 0.442 176.490 176.094 -0.077 0.000 1.031 8 V CA 0.413 62.676 62.300 -0.061 0.000 0.871 8 V CB 1.037 32.831 31.823 -0.048 0.000 0.988 8 V HN 1.594 nan 8.190 nan 0.000 0.432 9 A N 3.704 126.466 122.820 -0.097 0.000 2.530 9 A HA 0.934 5.257 4.320 0.005 0.000 0.288 9 A C -1.017 176.498 177.584 -0.115 0.000 1.172 9 A CA -0.653 51.314 52.037 -0.116 0.000 0.733 9 A CB 2.096 21.008 19.000 -0.147 0.000 1.320 9 A HN 0.783 nan 8.150 nan 0.000 0.419 10 E N 0.028 120.161 120.200 -0.112 0.000 2.275 10 E HA 0.615 4.968 4.350 0.005 0.000 0.270 10 E C -1.943 174.615 176.600 -0.069 0.000 0.882 10 E CA -0.470 55.881 56.400 -0.081 0.000 0.758 10 E CB 2.136 31.805 29.700 -0.051 0.000 1.195 10 E HN 0.472 nan 8.360 nan 0.000 0.419 11 V N 2.488 122.393 119.914 -0.014 0.000 2.823 11 V HA 0.604 4.728 4.120 0.005 0.000 0.312 11 V C -0.854 175.340 176.094 0.167 0.000 1.072 11 V CA -0.638 61.724 62.300 0.103 0.000 0.937 11 V CB 2.091 34.046 31.823 0.221 0.000 1.013 11 V HN 0.769 nan 8.190 nan 0.000 0.430 12 S N 4.181 120.008 115.700 0.212 0.000 2.619 12 S HA 0.728 5.201 4.470 0.005 0.000 0.280 12 S C -1.358 173.365 174.600 0.205 0.000 1.150 12 S CA -0.701 57.605 58.200 0.177 0.000 0.978 12 S CB 1.560 64.829 63.200 0.115 0.000 1.041 12 S HN 0.396 nan 8.310 nan 0.000 0.485 13 I N 3.889 124.560 120.570 0.168 0.000 2.382 13 I HA 0.475 4.649 4.170 0.005 0.000 0.286 13 I C -0.601 175.567 176.117 0.085 0.000 1.002 13 I CA -1.050 60.328 61.300 0.129 0.000 1.135 13 I CB 1.046 39.098 38.000 0.087 0.000 1.288 13 I HN 0.763 nan 8.210 nan 0.000 0.448 14 I N 8.365 128.977 120.570 0.070 0.000 2.410 14 I HA 0.333 4.506 4.170 0.005 0.000 0.286 14 I C -2.405 173.703 176.117 -0.016 0.000 1.009 14 I CA -1.738 59.583 61.300 0.035 0.000 1.111 14 I CB 2.531 40.556 38.000 0.042 0.000 1.262 14 I HN 0.256 nan 8.210 nan 0.000 0.443 15 P HA 0.385 nan 4.420 nan 0.000 0.288 15 P C -1.103 176.113 177.300 -0.140 0.000 1.267 15 P CA -0.459 62.532 63.100 -0.182 0.000 0.815 15 P CB 1.957 33.410 31.700 -0.412 0.000 0.989 16 L N 1.522 122.668 121.223 -0.128 0.000 2.304 16 L HA 0.624 4.967 4.340 0.005 0.000 0.268 16 L C 1.671 178.481 176.870 -0.099 0.000 1.010 16 L CA 0.504 55.294 54.840 -0.083 0.000 0.813 16 L CB 0.239 42.268 42.059 -0.049 0.000 1.315 16 L HN 0.773 nan 8.230 nan 0.000 0.445 17 G N -0.001 108.763 108.800 -0.061 0.000 2.184 17 G HA2 -0.253 3.711 3.960 0.005 0.000 0.264 17 G HA3 -0.253 3.711 3.960 0.005 0.000 0.264 17 G C 0.798 175.671 174.900 -0.045 0.000 0.975 17 G CA 0.262 45.331 45.100 -0.051 0.000 0.642 17 G HN 0.428 nan 8.290 nan 0.000 0.536 18 K N 0.570 120.939 120.400 -0.052 0.000 2.455 18 K HA 0.473 4.797 4.320 0.005 0.000 0.206 18 K C 1.405 178.026 176.600 0.035 0.000 1.027 18 K CA 0.644 56.929 56.287 -0.004 0.000 1.113 18 K CB 0.422 32.910 32.500 -0.019 0.000 0.850 18 K HN 1.585 nan 8.250 nan 0.000 0.503 19 G N 1.136 109.946 108.800 0.016 0.000 2.642 19 G HA2 -0.327 3.636 3.960 0.005 0.000 0.231 19 G HA3 -0.327 3.636 3.960 0.005 0.000 0.231 19 G C 0.763 175.683 174.900 0.033 0.000 1.338 19 G CA -0.056 45.059 45.100 0.024 0.000 0.883 19 G HN 0.212 nan 8.290 nan 0.000 0.570 20 A N -0.897 121.943 122.820 0.033 0.000 1.970 20 A HA 0.468 4.791 4.320 0.005 0.000 0.216 20 A C 1.816 179.429 177.584 0.049 0.000 1.170 20 A CA 2.046 54.105 52.037 0.036 0.000 0.645 20 A CB -0.205 18.811 19.000 0.027 0.000 0.816 20 A HN 1.627 nan 8.150 nan 0.000 0.447 21 S N 0.781 116.514 115.700 0.056 0.000 3.072 21 S HA 0.321 4.794 4.470 0.005 0.000 0.306 21 S C 0.628 175.294 174.600 0.109 0.000 1.207 21 S CA 0.292 58.529 58.200 0.061 0.000 1.008 21 S CB 0.367 63.591 63.200 0.040 0.000 1.390 21 S HN 0.740 nan 8.310 nan 0.000 0.523 22 V N 0.210 120.201 119.914 0.129 0.000 3.253 22 V HA 0.142 4.265 4.120 0.005 0.000 0.320 22 V C 1.622 177.821 176.094 0.176 0.000 1.442 22 V CA 0.201 62.654 62.300 0.256 0.000 1.097 22 V CB -0.307 31.650 31.823 0.224 0.000 1.008 22 V HN 0.696 nan 8.190 nan 0.000 0.463 23 S N 2.490 118.231 115.700 0.069 0.000 2.400 23 S HA -0.293 4.180 4.470 0.005 0.000 0.232 23 S C 1.881 176.470 174.600 -0.018 0.000 1.025 23 S CA 1.820 60.039 58.200 0.031 0.000 0.993 23 S CB -0.643 62.564 63.200 0.012 0.000 0.808 23 S HN 0.902 nan 8.310 nan 0.000 0.478 24 K N 0.268 120.601 120.400 -0.113 0.000 2.097 24 K HA -0.138 4.185 4.320 0.005 0.000 0.206 24 K C 1.722 178.176 176.600 -0.244 0.000 1.049 24 K CA 1.542 57.691 56.287 -0.231 0.000 0.933 24 K CB -0.703 31.563 32.500 -0.390 0.000 0.717 24 K HN 0.446 nan 8.250 nan 0.000 0.442 25 Y N 1.618 121.903 120.300 -0.024 0.000 2.184 25 Y HA -0.098 4.455 4.550 0.005 0.000 0.290 25 Y C 2.530 178.407 175.900 -0.039 0.000 1.129 25 Y CA 0.629 58.708 58.100 -0.036 0.000 1.144 25 Y CB -0.537 37.903 38.460 -0.034 0.000 0.995 25 Y HN -0.185 nan 8.280 nan 0.000 0.513 26 V N 0.463 120.459 119.914 0.136 0.000 2.407 26 V HA -0.319 3.805 4.120 0.005 0.000 0.248 26 V C 2.358 178.467 176.094 0.026 0.000 1.055 26 V CA 2.115 64.461 62.300 0.076 0.000 1.049 26 V CB -0.602 31.268 31.823 0.079 0.000 0.662 26 V HN 0.329 nan 8.190 nan 0.000 0.455 27 K N 0.304 120.708 120.400 0.006 0.000 2.097 27 K HA -0.246 4.078 4.320 0.005 0.000 0.206 27 K C 2.292 178.866 176.600 -0.043 0.000 1.049 27 K CA 1.743 58.021 56.287 -0.016 0.000 0.933 27 K CB -0.141 32.341 32.500 -0.030 0.000 0.717 27 K HN 0.387 nan 8.250 nan 0.000 0.442 28 K N -0.101 120.271 120.400 -0.047 0.000 2.097 28 K HA -0.103 4.220 4.320 0.005 0.000 0.205 28 K C 1.904 178.434 176.600 -0.116 0.000 1.050 28 K CA 1.106 57.355 56.287 -0.063 0.000 0.938 28 K CB -0.092 32.388 32.500 -0.035 0.000 0.718 28 K HN 0.214 nan 8.250 nan 0.000 0.442 29 A N 1.245 123.990 122.820 -0.124 0.000 1.898 29 A HA -0.113 4.210 4.320 0.005 0.000 0.216 29 A C 2.021 179.288 177.584 -0.527 0.000 1.181 29 A CA 1.308 53.191 52.037 -0.257 0.000 0.620 29 A CB -0.515 18.401 19.000 -0.139 0.000 0.819 29 A HN 0.313 nan 8.150 nan 0.000 0.442 30 I N -0.236 120.159 120.570 -0.291 0.000 2.361 30 I HA -0.204 3.969 4.170 0.005 0.000 0.251 30 I C 2.245 178.241 176.117 -0.203 0.000 1.133 30 I CA 1.061 62.232 61.300 -0.214 0.000 1.413 30 I CB -0.379 37.659 38.000 0.065 0.000 1.073 30 I HN 0.295 nan 8.210 nan 0.000 0.424 31 E N 0.619 120.728 120.200 -0.151 0.000 2.153 31 E HA -0.148 4.205 4.350 0.005 0.000 0.194 31 E C 2.445 178.994 176.600 -0.085 0.000 0.988 31 E CA 1.001 57.356 56.400 -0.074 0.000 0.811 31 E CB -0.268 29.398 29.700 -0.057 0.000 0.746 31 E HN 0.353 nan 8.360 nan 0.000 0.466 32 V N 1.057 120.838 119.914 -0.222 0.000 2.332 32 V HA -0.244 3.880 4.120 0.005 0.000 0.248 32 V C 1.993 178.140 176.094 0.088 0.000 1.055 32 V CA 1.531 63.756 62.300 -0.125 0.000 1.038 32 V CB -0.688 30.988 31.823 -0.245 0.000 0.651 32 V HN 0.130 nan 8.190 nan 0.000 0.450 33 F N 0.687 120.731 119.950 0.157 0.000 2.373 33 F HA -0.106 4.423 4.527 0.004 0.000 0.300 33 F C 2.138 178.065 175.800 0.211 0.000 1.080 33 F CA 0.710 58.821 58.000 0.185 0.000 1.417 33 F CB -1.001 38.053 39.000 0.089 0.000 1.070 33 F HN 0.171 nan 8.300 nan 0.000 0.546 34 K N 0.425 120.989 120.400 0.274 0.000 2.362 34 K HA -0.120 4.203 4.320 0.005 0.000 0.200 34 K C 1.581 178.258 176.600 0.129 0.000 1.046 34 K CA 0.866 57.255 56.287 0.170 0.000 0.952 34 K CB -0.157 32.400 32.500 0.095 0.000 0.753 34 K HN 0.299 nan 8.250 nan 0.000 0.466 35 K N -0.190 120.294 120.400 0.139 0.000 2.426 35 K HA 0.035 4.358 4.320 0.005 0.000 0.193 35 K C -0.200 176.268 176.600 -0.219 0.000 1.028 35 K CA 0.369 56.617 56.287 -0.064 0.000 1.047 35 K CB 0.291 32.691 32.500 -0.167 0.000 0.821 35 K HN 0.038 nan 8.250 nan 0.000 0.513 36 Y N 0.772 121.131 120.300 0.098 0.000 2.487 36 Y HA 0.145 4.697 4.550 0.004 0.000 0.337 36 Y C 0.205 176.145 175.900 0.066 0.000 1.076 36 Y CA -1.451 56.702 58.100 0.088 0.000 1.115 36 Y CB 0.942 39.474 38.460 0.121 0.000 1.235 36 Y HN -0.093 nan 8.280 nan 0.000 0.468 37 D N 3.978 124.491 120.400 0.188 0.000 2.600 37 D HA 0.217 4.860 4.640 0.005 0.000 0.226 37 D C -0.803 175.561 176.300 0.107 0.000 1.119 37 D CA 0.578 54.645 54.000 0.112 0.000 1.051 37 D CB -0.366 40.479 40.800 0.076 0.000 1.106 37 D HN 0.342 nan 8.370 nan 0.000 0.491 38 L N 0.367 121.655 121.223 0.108 0.000 2.409 38 L HA 0.368 4.711 4.340 0.005 0.000 0.262 38 L C 0.208 177.098 176.870 0.033 0.000 0.992 38 L CA -1.069 53.802 54.840 0.052 0.000 0.817 38 L CB 2.755 44.829 42.059 0.025 0.000 1.350 38 L HN -0.154 nan 8.230 nan 0.000 0.411 39 K N 1.626 122.027 120.400 0.002 0.000 2.234 39 K HA 0.589 4.912 4.320 0.005 0.000 0.282 39 K C -1.303 175.284 176.600 -0.023 0.000 1.039 39 K CA -0.409 55.878 56.287 0.000 0.000 0.928 39 K CB 1.255 33.751 32.500 -0.006 0.000 1.039 39 K HN 0.398 nan 8.250 nan 0.000 0.470 40 V N 4.283 124.197 119.914 0.000 0.000 2.487 40 V HA 0.322 4.445 4.120 0.005 0.000 0.298 40 V C -0.838 175.262 176.094 0.010 0.000 1.028 40 V CA -0.761 61.534 62.300 -0.008 0.000 0.860 40 V CB 1.682 33.541 31.823 0.060 0.000 0.991 40 V HN 0.785 nan 8.190 nan 0.000 0.427 41 E N 2.452 122.649 120.200 -0.006 0.000 2.460 41 E HA 0.316 4.669 4.350 0.005 0.000 0.249 41 E C -0.648 175.962 176.600 0.016 0.000 0.962 41 E CA -0.353 56.051 56.400 0.008 0.000 0.787 41 E CB 1.995 31.693 29.700 -0.003 0.000 1.341 41 E HN 0.624 nan 8.360 nan 0.000 0.407 42 T N 2.856 117.434 114.554 0.041 0.000 2.869 42 T HA 0.306 4.659 4.350 0.005 0.000 0.295 42 T C 0.484 175.207 174.700 0.038 0.000 0.987 42 T CA -0.378 61.754 62.100 0.053 0.000 1.109 42 T CB 0.393 69.309 68.868 0.080 0.000 0.932 42 T HN 0.459 nan 8.240 nan 0.000 0.518 43 N N 0.881 119.602 118.700 0.036 0.000 2.890 43 N HA 0.620 5.363 4.740 0.005 0.000 0.317 43 N C 0.840 176.370 175.510 0.033 0.000 1.355 43 N CA -0.859 52.207 53.050 0.028 0.000 0.803 43 N CB 0.495 38.992 38.487 0.018 0.000 1.465 43 N HN 0.378 nan 8.380 nan 0.000 0.591 44 A N -1.011 121.825 122.820 0.027 0.000 2.209 44 A HA 0.092 4.415 4.320 0.005 0.000 0.212 44 A C 0.947 178.550 177.584 0.032 0.000 1.158 44 A CA 0.842 52.896 52.037 0.029 0.000 0.742 44 A CB -0.602 18.412 19.000 0.022 0.000 0.790 44 A HN 0.609 nan 8.150 nan 0.000 0.472 45 M N -1.904 117.715 119.600 0.032 0.000 2.289 45 M HA 0.265 4.748 4.480 0.005 0.000 0.335 45 M C 0.639 176.965 176.300 0.044 0.000 0.961 45 M CA 0.884 56.205 55.300 0.034 0.000 1.018 45 M CB 0.454 33.068 32.600 0.025 0.000 1.678 45 M HN 0.373 nan 8.290 nan 0.000 0.589 46 G N -0.131 108.698 108.800 0.049 0.000 2.342 46 G HA2 0.394 4.358 3.960 0.005 0.000 0.297 46 G HA3 0.394 4.358 3.960 0.005 0.000 0.297 46 G C -1.596 173.342 174.900 0.062 0.000 1.313 46 G CA -0.452 44.685 45.100 0.063 0.000 0.830 46 G HN -0.087 nan 8.290 nan 0.000 0.506 47 T N 0.433 115.028 114.554 0.068 0.000 2.809 47 T HA 0.564 4.917 4.350 0.005 0.000 0.284 47 T C -0.186 174.483 174.700 -0.052 0.000 0.992 47 T CA -0.302 61.822 62.100 0.040 0.000 0.957 47 T CB 1.636 70.583 68.868 0.132 0.000 0.942 47 T HN 0.525 nan 8.240 nan 0.000 0.439 48 V N 5.450 125.330 119.914 -0.058 0.000 2.498 48 V HA 0.485 4.608 4.120 0.005 0.000 0.279 48 V C -0.095 175.917 176.094 -0.137 0.000 1.048 48 V CA -0.488 61.760 62.300 -0.086 0.000 0.967 48 V CB 0.914 32.706 31.823 -0.051 0.000 0.988 48 V HN 0.680 nan 8.190 nan 0.000 0.473 49 L N 4.266 125.387 121.223 -0.170 0.000 2.341 49 L HA 0.710 5.053 4.340 0.005 0.000 0.267 49 L C -0.334 176.463 176.870 -0.122 0.000 1.009 49 L CA -0.504 54.219 54.840 -0.195 0.000 0.819 49 L CB 2.200 44.069 42.059 -0.316 0.000 1.323 49 L HN 0.625 nan 8.230 nan 0.000 0.425 50 E N 1.092 121.238 120.200 -0.090 0.000 2.260 50 E HA 0.686 5.039 4.350 0.005 0.000 0.266 50 E C -0.890 175.687 176.600 -0.038 0.000 0.887 50 E CA -0.358 56.008 56.400 -0.056 0.000 0.777 50 E CB 2.242 31.919 29.700 -0.037 0.000 1.205 50 E HN 0.787 nan 8.360 nan 0.000 0.414 51 G N 3.327 112.108 108.800 -0.032 0.000 2.323 51 G HA2 0.031 3.994 3.960 0.005 0.000 0.291 51 G HA3 0.031 3.994 3.960 0.005 0.000 0.291 51 G C -1.416 173.479 174.900 -0.009 0.000 1.278 51 G CA -0.707 44.387 45.100 -0.010 0.000 0.860 51 G HN 0.598 nan 8.290 nan 0.000 0.504 52 D N -0.552 119.854 120.400 0.010 0.000 2.455 52 D HA 0.230 4.873 4.640 0.005 0.000 0.241 52 D C 1.786 178.088 176.300 0.002 0.000 1.138 52 D CA -0.235 53.772 54.000 0.012 0.000 0.877 52 D CB 1.075 41.894 40.800 0.031 0.000 1.187 52 D HN 0.435 nan 8.370 nan 0.000 0.451 53 L N 3.772 124.991 121.223 -0.006 0.000 2.013 53 L HA -0.174 4.170 4.340 0.005 0.000 0.212 53 L C 1.365 178.234 176.870 -0.002 0.000 1.073 53 L CA 1.929 56.759 54.840 -0.016 0.000 0.753 53 L CB -0.577 41.472 42.059 -0.018 0.000 0.890 53 L HN 0.556 nan 8.230 nan 0.000 0.432 54 D N -0.593 119.818 120.400 0.018 0.000 2.117 54 D HA -0.169 4.474 4.640 0.005 0.000 0.197 54 D C 2.075 178.410 176.300 0.058 0.000 0.987 54 D CA 1.141 55.164 54.000 0.037 0.000 0.829 54 D CB -0.022 40.805 40.800 0.045 0.000 0.961 54 D HN 0.467 nan 8.370 nan 0.000 0.460 55 E N 0.612 120.854 120.200 0.070 0.000 2.077 55 E HA -0.096 4.257 4.350 0.005 0.000 0.193 55 E C 2.478 179.074 176.600 -0.007 0.000 0.989 55 E CA 0.282 56.753 56.400 0.118 0.000 0.800 55 E CB -0.132 29.657 29.700 0.149 0.000 0.746 55 E HN 0.404 nan 8.360 nan 0.000 0.452 56 I N 0.817 121.367 120.570 -0.033 0.000 2.226 56 I HA -0.268 3.905 4.170 0.005 0.000 0.245 56 I C 2.433 178.527 176.117 -0.037 0.000 1.100 56 I CA 0.775 62.025 61.300 -0.084 0.000 1.374 56 I CB -0.221 37.725 38.000 -0.091 0.000 1.057 56 I HN 0.063 nan 8.210 nan 0.000 0.413 57 L N 0.394 121.618 121.223 0.001 0.000 2.056 57 L HA -0.206 4.137 4.340 0.005 0.000 0.207 57 L C 2.543 179.471 176.870 0.097 0.000 1.078 57 L CA 1.478 56.357 54.840 0.066 0.000 0.749 57 L CB -0.519 41.568 42.059 0.047 0.000 0.901 57 L HN 0.166 nan 8.230 nan 0.000 0.433 58 K N 0.009 120.435 120.400 0.043 0.000 2.057 58 K HA -0.104 4.219 4.320 0.005 0.000 0.206 58 K C 2.264 178.802 176.600 -0.103 0.000 1.050 58 K CA 1.265 57.589 56.287 0.062 0.000 0.935 58 K CB -0.238 32.388 32.500 0.211 0.000 0.715 58 K HN 0.263 nan 8.250 nan 0.000 0.439 59 A N 1.238 123.765 122.820 -0.490 0.000 1.902 59 A HA -0.185 4.138 4.320 0.005 0.000 0.217 59 A C 1.998 179.585 177.584 0.004 0.000 1.181 59 A CA 1.204 52.830 52.037 -0.685 0.000 0.623 59 A CB -0.702 17.874 19.000 -0.706 0.000 0.818 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 F N 0.876 120.810 119.950 -0.026 0.000 2.069 60 F HA -0.185 4.344 4.527 0.004 0.000 0.298 60 F C 2.204 178.050 175.800 0.076 0.000 1.113 60 F CA 2.322 60.367 58.000 0.076 0.000 1.214 60 F CB -0.299 38.707 39.000 0.009 0.000 0.978 60 F HN 0.236 nan 8.300 nan 0.000 0.474 61 K N 0.287 120.669 120.400 -0.029 0.000 2.063 61 K HA -0.279 4.044 4.320 0.005 0.000 0.208 61 K C 2.256 178.825 176.600 -0.051 0.000 1.048 61 K CA 1.934 58.168 56.287 -0.089 0.000 0.928 61 K CB -0.439 32.084 32.500 0.038 0.000 0.713 61 K HN 0.516 nan 8.250 nan 0.000 0.442 62 E N -0.211 119.988 120.200 -0.001 0.000 2.072 62 E HA -0.174 4.179 4.350 0.005 0.000 0.191 62 E C 1.775 178.346 176.600 -0.049 0.000 0.985 62 E CA 0.993 57.406 56.400 0.020 0.000 0.801 62 E CB -0.125 29.653 29.700 0.130 0.000 0.750 62 E HN 0.428 nan 8.360 nan 0.000 0.452 63 A N 0.481 123.245 122.820 -0.092 0.000 1.877 63 A HA -0.249 4.075 4.320 0.005 0.000 0.216 63 A C 2.011 179.509 177.584 -0.143 0.000 1.186 63 A CA 1.994 53.929 52.037 -0.169 0.000 0.620 63 A CB -1.033 17.845 19.000 -0.203 0.000 0.822 63 A HN 0.559 nan 8.150 nan 0.000 0.443 64 H N 0.215 119.110 119.070 -0.292 0.000 2.321 64 H HA -0.077 4.481 4.556 0.005 0.000 0.300 64 H C 2.200 177.421 175.328 -0.178 0.000 1.087 64 H CA 2.208 58.080 56.048 -0.293 0.000 1.319 64 H CB -0.230 29.236 29.762 -0.494 0.000 1.379 64 H HN 0.375 nan 8.280 nan 0.000 0.501 65 S N -0.664 114.910 115.700 -0.210 0.000 2.382 65 S HA -0.160 4.313 4.470 0.005 0.000 0.228 65 S C 2.111 176.609 174.600 -0.171 0.000 1.027 65 S CA 1.481 59.561 58.200 -0.200 0.000 0.991 65 S CB -0.354 62.812 63.200 -0.057 0.000 0.823 65 S HN 0.592 nan 8.310 nan 0.000 0.469 66 T N 1.999 116.477 114.554 -0.126 0.000 2.788 66 T HA -0.040 4.313 4.350 0.005 0.000 0.268 66 T C 1.914 176.562 174.700 -0.087 0.000 1.044 66 T CA 1.114 63.161 62.100 -0.088 0.000 1.139 66 T CB -0.328 68.495 68.868 -0.075 0.000 0.867 66 T HN 0.197 nan 8.240 nan 0.000 0.454 67 V N 1.370 121.210 119.914 -0.123 0.000 2.379 67 V HA -0.048 4.075 4.120 0.005 0.000 0.245 67 V C 2.355 178.354 176.094 -0.159 0.000 1.044 67 V CA 1.033 63.277 62.300 -0.092 0.000 1.036 67 V CB -0.612 31.148 31.823 -0.106 0.000 0.664 67 V HN 0.325 nan 8.190 nan 0.000 0.453 68 L N 1.363 122.429 121.223 -0.262 0.000 2.127 68 L HA -0.190 4.153 4.340 0.005 0.000 0.211 68 L C 2.111 178.891 176.870 -0.150 0.000 1.089 68 L CA 2.252 56.939 54.840 -0.254 0.000 0.757 68 L CB -1.118 40.726 42.059 -0.358 0.000 0.899 68 L HN 0.467 nan 8.230 nan 0.000 0.434 69 N N -0.449 118.183 118.700 -0.113 0.000 2.205 69 N HA -0.203 4.540 4.740 0.005 0.000 0.186 69 N C 1.118 176.606 175.510 -0.036 0.000 1.015 69 N CA 1.845 54.857 53.050 -0.063 0.000 0.862 69 N CB -0.125 38.336 38.487 -0.044 0.000 0.986 69 N HN 0.459 nan 8.380 nan 0.000 0.429 70 D N -0.653 119.734 120.400 -0.020 0.000 2.369 70 D HA 0.086 4.729 4.640 0.005 0.000 0.211 70 D C 0.353 176.638 176.300 -0.025 0.000 1.077 70 D CA 0.192 54.212 54.000 0.034 0.000 0.842 70 D CB 0.517 41.423 40.800 0.178 0.000 0.947 70 D HN 0.262 nan 8.370 nan 0.000 0.509 71 V N -2.659 117.183 119.914 -0.119 0.000 3.156 71 V HA 0.445 4.568 4.120 0.005 0.000 0.310 71 V C 0.128 176.148 176.094 -0.124 0.000 1.234 71 V CA -0.778 61.419 62.300 -0.172 0.000 1.065 71 V CB 2.325 33.947 31.823 -0.335 0.000 1.088 71 V HN -0.378 nan 8.190 nan 0.000 0.451 72 D N 0.025 120.359 120.400 -0.110 0.000 2.305 72 D HA 0.197 4.840 4.640 0.005 0.000 0.206 72 D C 0.705 176.961 176.300 -0.074 0.000 0.974 72 D CA 0.972 54.927 54.000 -0.076 0.000 0.871 72 D CB 0.525 41.292 40.800 -0.055 0.000 0.947 72 D HN 0.598 nan 8.370 nan 0.000 0.516 73 R N -0.033 120.411 120.500 -0.093 0.000 2.561 73 R HA 0.447 4.791 4.340 0.005 0.000 0.266 73 R C -2.139 174.112 176.300 -0.082 0.000 1.091 73 R CA -0.428 55.632 56.100 -0.067 0.000 0.927 73 R CB 1.807 32.083 30.300 -0.039 0.000 1.240 73 R HN -0.252 nan 8.270 nan 0.000 0.449 74 V N 3.797 123.688 119.914 -0.040 0.000 2.760 74 V HA 0.489 4.613 4.120 0.005 0.000 0.309 74 V C -0.836 175.330 176.094 0.120 0.000 1.077 74 V CA -0.803 61.490 62.300 -0.011 0.000 0.910 74 V CB 2.207 33.947 31.823 -0.138 0.000 1.008 74 V HN 0.510 nan 8.190 nan 0.000 0.424 75 V N 3.322 123.292 119.914 0.093 0.000 2.350 75 V HA 0.548 4.671 4.120 0.005 0.000 0.285 75 V C -0.050 176.120 176.094 0.127 0.000 1.014 75 V CA -0.147 62.212 62.300 0.100 0.000 0.831 75 V CB 1.740 33.598 31.823 0.058 0.000 1.000 75 V HN 0.918 nan 8.190 nan 0.000 0.433 76 S N 2.963 118.751 115.700 0.147 0.000 2.503 76 S HA 0.666 5.139 4.470 0.005 0.000 0.301 76 S C -0.277 174.508 174.600 0.309 0.000 1.087 76 S CA -0.529 57.801 58.200 0.216 0.000 1.042 76 S CB 1.910 65.175 63.200 0.109 0.000 1.043 76 S HN 0.711 nan 8.310 nan 0.000 0.489 77 S N 1.814 117.704 115.700 0.317 0.000 2.500 77 S HA 0.763 5.237 4.470 0.005 0.000 0.301 77 S C -1.423 173.182 174.600 0.008 0.000 1.092 77 S CA -0.662 57.627 58.200 0.149 0.000 1.030 77 S CB 0.760 64.002 63.200 0.071 0.000 1.031 77 S HN 0.571 nan 8.310 nan 0.000 0.483 78 L N 4.627 125.647 121.223 -0.339 0.000 2.406 78 L HA 0.676 5.019 4.340 0.005 0.000 0.272 78 L C -0.951 175.721 176.870 -0.330 0.000 0.980 78 L CA -0.204 54.280 54.840 -0.593 0.000 0.831 78 L CB 1.584 42.803 42.059 -1.401 0.000 1.253 78 L HN 0.720 nan 8.230 nan 0.000 0.406 79 K N 5.733 126.000 120.400 -0.222 0.000 2.345 79 K HA 0.673 4.996 4.320 0.005 0.000 0.255 79 K C -1.582 174.932 176.600 -0.144 0.000 0.934 79 K CA -0.561 55.635 56.287 -0.152 0.000 0.801 79 K CB 1.320 33.761 32.500 -0.097 0.000 1.137 79 K HN 0.739 nan 8.250 nan 0.000 0.424 80 I N 2.662 123.157 120.570 -0.125 0.000 2.465 80 I HA 0.209 4.382 4.170 0.005 0.000 0.291 80 I C -0.943 175.129 176.117 -0.076 0.000 1.014 80 I CA -0.793 60.443 61.300 -0.106 0.000 1.093 80 I CB 1.970 39.904 38.000 -0.110 0.000 1.267 80 I HN 0.604 nan 8.210 nan 0.000 0.431 81 D N 6.551 126.912 120.400 -0.065 0.000 2.471 81 D HA 0.265 4.909 4.640 0.005 0.000 0.245 81 D C -1.017 175.257 176.300 -0.044 0.000 1.116 81 D CA -0.147 53.823 54.000 -0.050 0.000 0.853 81 D CB 1.414 42.187 40.800 -0.045 0.000 1.123 81 D HN 0.566 nan 8.370 nan 0.000 0.540 82 E N 3.457 123.634 120.200 -0.038 0.000 2.234 82 E HA 0.491 4.844 4.350 0.005 0.000 0.266 82 E C -0.825 175.760 176.600 -0.025 0.000 0.877 82 E CA -0.857 55.524 56.400 -0.032 0.000 0.758 82 E CB 1.648 31.328 29.700 -0.032 0.000 1.170 82 E HN 0.461 nan 8.360 nan 0.000 0.415 83 R N 2.661 123.149 120.500 -0.021 0.000 2.744 83 R HA 0.415 4.759 4.340 0.005 0.000 0.279 83 R C -0.094 176.197 176.300 -0.014 0.000 0.977 83 R CA -0.811 55.278 56.100 -0.017 0.000 0.906 83 R CB 1.321 31.611 30.300 -0.016 0.000 1.197 83 R HN 0.539 nan 8.270 nan 0.000 0.463 84 K N 0.089 120.482 120.400 -0.012 0.000 2.360 84 K HA 0.037 4.360 4.320 0.005 0.000 0.196 84 K C 0.288 176.882 176.600 -0.009 0.000 1.049 84 K CA 0.345 56.626 56.287 -0.010 0.000 1.049 84 K CB 0.377 32.871 32.500 -0.009 0.000 0.881 84 K HN 0.707 nan 8.250 nan 0.000 0.542 85 D N 1.090 121.485 120.400 -0.009 0.000 2.333 85 D HA -0.027 4.616 4.640 0.005 0.000 0.208 85 D C 0.244 176.540 176.300 -0.007 0.000 0.984 85 D CA 0.511 54.506 54.000 -0.008 0.000 0.873 85 D CB 0.375 41.170 40.800 -0.008 0.000 0.935 85 D HN 0.171 nan 8.370 nan 0.000 0.521 86 K N -0.128 120.267 120.400 -0.009 0.000 2.555 86 K HA 0.165 4.488 4.320 0.005 0.000 0.279 86 K C -1.290 175.304 176.600 -0.009 0.000 0.986 86 K CA -0.739 55.543 56.287 -0.008 0.000 0.880 86 K CB 2.575 35.069 32.500 -0.008 0.000 1.474 86 K HN -0.138 nan 8.250 nan 0.000 0.433 87 E N 1.515 121.710 120.200 -0.008 0.000 2.415 87 E HA -0.020 4.333 4.350 0.005 0.000 0.263 87 E C -0.789 175.804 176.600 -0.011 0.000 0.995 87 E CA -0.006 56.389 56.400 -0.009 0.000 0.915 87 E CB 0.447 30.142 29.700 -0.007 0.000 0.951 87 E HN 0.313 nan 8.360 nan 0.000 0.449 88 N N 4.234 122.926 118.700 -0.013 0.000 2.719 88 N HA 0.091 4.834 4.740 0.005 0.000 0.243 88 N C -0.902 174.598 175.510 -0.018 0.000 1.104 88 N CA 0.020 53.059 53.050 -0.017 0.000 0.981 88 N CB 1.067 39.542 38.487 -0.021 0.000 1.290 88 N HN 0.486 nan 8.380 nan 0.000 0.513 89 T N -2.360 112.184 114.554 -0.017 0.000 2.903 89 T HA 0.476 4.829 4.350 0.005 0.000 0.299 89 T C 1.453 176.142 174.700 -0.018 0.000 1.093 89 T CA -0.755 61.336 62.100 -0.016 0.000 1.002 89 T CB 1.125 69.986 68.868 -0.011 0.000 1.127 89 T HN 0.084 nan 8.240 nan 0.000 0.488 90 I N 0.732 121.291 120.570 -0.019 0.000 2.226 90 I HA -0.114 4.059 4.170 0.005 0.000 0.245 90 I C 2.789 178.898 176.117 -0.013 0.000 1.100 90 I CA 1.683 62.972 61.300 -0.018 0.000 1.374 90 I CB -0.240 37.748 38.000 -0.019 0.000 1.057 90 I HN 0.924 nan 8.210 nan 0.000 0.413 91 E N 1.356 121.550 120.200 -0.010 0.000 2.038 91 E HA -0.308 4.046 4.350 0.005 0.000 0.195 91 E C 2.435 179.030 176.600 -0.007 0.000 1.000 91 E CA 1.494 57.890 56.400 -0.007 0.000 0.803 91 E CB -0.100 29.597 29.700 -0.005 0.000 0.750 91 E HN 0.276 nan 8.360 nan 0.000 0.448 92 R N 0.485 120.980 120.500 -0.008 0.000 2.073 92 R HA -0.149 4.194 4.340 0.005 0.000 0.234 92 R C 2.330 178.624 176.300 -0.009 0.000 1.134 92 R CA 1.766 57.862 56.100 -0.008 0.000 0.952 92 R CB -0.033 30.261 30.300 -0.009 0.000 0.850 92 R HN 0.095 nan 8.270 nan 0.000 0.433 93 K N 0.356 120.749 120.400 -0.012 0.000 2.032 93 K HA -0.162 4.161 4.320 0.005 0.000 0.209 93 K C 2.202 178.796 176.600 -0.010 0.000 1.048 93 K CA 1.592 57.871 56.287 -0.013 0.000 0.927 93 K CB -0.227 32.263 32.500 -0.016 0.000 0.712 93 K HN 0.232 nan 8.250 nan 0.000 0.441 94 L N 1.045 122.262 121.223 -0.010 0.000 2.046 94 L HA -0.187 4.156 4.340 0.005 0.000 0.208 94 L C 2.654 179.521 176.870 -0.006 0.000 1.077 94 L CA 1.263 56.099 54.840 -0.007 0.000 0.747 94 L CB -0.381 41.675 42.059 -0.006 0.000 0.896 94 L HN 0.189 nan 8.230 nan 0.000 0.432 95 K N 0.394 120.791 120.400 -0.006 0.000 2.057 95 K HA -0.189 4.134 4.320 0.005 0.000 0.207 95 K C 2.149 178.746 176.600 -0.005 0.000 1.049 95 K CA 1.305 57.589 56.287 -0.005 0.000 0.931 95 K CB -0.100 32.398 32.500 -0.004 0.000 0.714 95 K HN 0.268 nan 8.250 nan 0.000 0.440 96 A N 1.580 124.396 122.820 -0.006 0.000 1.978 96 A HA -0.127 4.196 4.320 0.005 0.000 0.220 96 A C 1.871 179.452 177.584 -0.006 0.000 1.170 96 A CA 1.664 53.697 52.037 -0.006 0.000 0.636 96 A CB -0.684 18.312 19.000 -0.008 0.000 0.810 96 A HN 0.581 nan 8.150 nan 0.000 0.448 97 I N -4.654 115.913 120.570 -0.006 0.000 3.891 97 I HA 0.499 4.672 4.170 0.005 0.000 0.331 97 I C 1.008 177.123 176.117 -0.004 0.000 1.406 97 I CA 0.302 61.598 61.300 -0.005 0.000 1.139 97 I CB -0.471 37.525 38.000 -0.006 0.000 1.056 97 I HN 0.292 nan 8.210 nan 0.000 0.399 98 G N 1.359 110.157 108.800 -0.004 0.000 2.249 98 G HA2 -0.225 3.739 3.960 0.005 0.000 0.273 98 G HA3 -0.225 3.739 3.960 0.005 0.000 0.273 98 G C -0.029 174.869 174.900 -0.002 0.000 1.036 98 G CA 0.377 45.475 45.100 -0.003 0.000 0.824 98 G HN 0.570 nan 8.290 nan 0.000 0.504 99 E N 0.000 120.198 120.200 -0.003 0.000 2.725 99 E HA 0.000 4.353 4.350 0.005 0.000 0.291 99 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 99 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440