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 1xkp_1_C DATA FIRST_RESID 2 DATA SEQUENCE QNLLXNLAAS LGRXPFVADX QGVYRLTIDX HLVMLAPHGS ELVLRTPIDA DATA SEQUENCE PMLREGNNVN VTLLRSLMQQ ALAWAKRYPQ TLVLDDCGQL VLEARLRLQE DATA SEQUENCE LDTHGLQEVI NXQLALLEHL IPQLTP 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.009 176.000 0.015 0.000 1.003 2 Q CA 0.000 55.845 55.803 0.071 0.000 1.022 2 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 3 N N 3.702 122.408 118.700 0.009 0.000 2.091 3 N HA -0.184 4.556 4.740 0.000 0.000 0.193 3 N C 1.077 176.573 175.510 -0.023 0.000 1.021 3 N CA 2.299 55.345 53.050 -0.006 0.000 0.862 3 N CB 0.052 38.539 38.487 -0.000 0.000 1.018 3 N HN 0.750 nan 8.380 nan 0.000 0.429 4 L N -0.398 120.811 121.223 -0.024 0.000 2.046 4 L HA -0.067 4.274 4.340 0.000 0.000 0.208 4 L C 1.236 178.074 176.870 -0.054 0.000 1.077 4 L CA 0.421 55.242 54.840 -0.031 0.000 0.747 4 L CB -0.438 41.605 42.059 -0.027 0.000 0.896 4 L HN 0.178 nan 8.230 nan 0.000 0.432 8 L N 2.309 123.506 121.223 -0.044 0.000 2.017 8 L HA 0.185 4.525 4.340 0.000 0.000 0.208 8 L C 2.198 179.042 176.870 -0.043 0.000 1.073 8 L CA 2.408 57.251 54.840 0.005 0.000 0.745 8 L CB -0.814 41.297 42.059 0.087 0.000 0.894 8 L HN 0.253 nan 8.230 nan 0.000 0.432 9 A N -0.351 122.310 122.820 -0.264 0.000 1.873 9 A HA -0.260 4.060 4.320 0.000 0.000 0.218 9 A C 2.451 179.884 177.584 -0.252 0.000 1.193 9 A CA 2.401 54.100 52.037 -0.563 0.000 0.629 9 A CB -1.380 16.956 19.000 -1.106 0.000 0.826 9 A HN 0.593 nan 8.150 nan 0.000 0.447 10 A N -0.013 122.696 122.820 -0.185 0.000 1.933 10 A HA -0.084 4.236 4.320 0.000 0.000 0.218 10 A C 2.485 180.033 177.584 -0.060 0.000 1.175 10 A CA 2.365 54.338 52.037 -0.107 0.000 0.628 10 A CB -0.954 17.995 19.000 -0.084 0.000 0.814 10 A HN 1.144 nan 8.150 nan 0.000 0.444 11 S N -0.484 115.190 115.700 -0.044 0.000 2.447 11 S HA 0.027 4.498 4.470 0.000 0.000 0.233 11 S C 1.466 176.066 174.600 -0.000 0.000 1.006 11 S CA 1.240 59.431 58.200 -0.013 0.000 0.957 11 S CB -0.443 62.758 63.200 0.002 0.000 0.773 11 S HN 0.432 nan 8.310 nan 0.000 0.507 12 L N 0.715 121.939 121.223 0.001 0.000 2.607 12 L HA 0.396 4.736 4.340 0.000 0.000 0.228 12 L C 1.710 178.587 176.870 0.011 0.000 1.123 12 L CA 0.283 55.138 54.840 0.026 0.000 0.890 12 L CB -0.266 41.839 42.059 0.076 0.000 1.103 12 L HN 0.546 nan 8.230 nan 0.000 0.468 13 G N 0.809 109.600 108.800 -0.015 0.000 2.143 13 G HA2 -0.266 3.695 3.960 0.000 0.000 0.248 13 G HA3 -0.266 3.695 3.960 0.000 0.000 0.248 13 G C 0.340 175.225 174.900 -0.025 0.000 0.991 13 G CA 0.086 45.175 45.100 -0.018 0.000 0.689 13 G HN 0.368 nan 8.290 nan 0.000 0.522 17 F N 0.019 120.033 119.950 0.106 0.000 2.459 17 F HA 0.387 4.914 4.527 0.000 0.000 0.346 17 F C 0.937 176.907 175.800 0.284 0.000 1.128 17 F CA -0.657 57.456 58.000 0.189 0.000 1.268 17 F CB 0.472 39.597 39.000 0.208 0.000 1.161 17 F HN -0.073 nan 8.300 nan 0.000 0.583 18 V N 2.246 122.382 119.914 0.370 0.000 2.427 18 V HA 0.712 4.832 4.120 0.000 0.000 0.286 18 V C 0.237 176.264 176.094 -0.113 0.000 1.034 18 V CA -1.069 61.307 62.300 0.126 0.000 0.893 18 V CB 1.055 32.919 31.823 0.067 0.000 0.982 18 V HN 0.957 nan 8.190 nan 0.000 0.452 19 A N 3.422 125.991 122.820 -0.418 0.000 2.279 19 A HA 0.690 5.010 4.320 0.000 0.000 0.303 19 A C -0.014 177.395 177.584 -0.292 0.000 1.108 19 A CA -0.606 51.016 52.037 -0.691 0.000 0.830 19 A CB 0.557 18.998 19.000 -0.932 0.000 1.106 19 A HN 0.954 nan 8.150 nan 0.000 0.493 23 G N -0.051 108.704 108.800 -0.075 0.000 2.141 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 23 G C 0.016 174.847 174.900 -0.115 0.000 0.982 23 G CA 0.127 45.167 45.100 -0.100 0.000 0.662 23 G HN 0.221 nan 8.290 nan 0.000 0.527 24 V N 0.793 120.645 119.914 -0.102 0.000 2.530 24 V HA 0.515 4.635 4.120 0.000 0.000 0.282 24 V C 0.442 176.452 176.094 -0.141 0.000 1.048 24 V CA -0.394 61.886 62.300 -0.033 0.000 0.997 24 V CB 0.644 32.465 31.823 -0.004 0.000 0.987 24 V HN 0.244 nan 8.190 nan 0.000 0.477 25 Y N 3.941 124.248 120.300 0.011 0.000 2.419 25 Y HA 0.678 5.228 4.550 0.000 0.000 0.328 25 Y C 0.613 176.489 175.900 -0.039 0.000 1.162 25 Y CA -0.716 57.381 58.100 -0.004 0.000 1.174 25 Y CB 1.499 39.962 38.460 0.004 0.000 1.228 25 Y HN 0.452 nan 8.280 nan 0.000 0.473 26 R N 3.161 123.709 120.500 0.081 0.000 2.502 26 R HA 0.545 4.885 4.340 0.000 0.000 0.298 26 R C -1.846 174.419 176.300 -0.059 0.000 1.018 26 R CA -0.567 55.537 56.100 0.006 0.000 0.899 26 R CB 1.352 31.651 30.300 -0.002 0.000 1.181 26 R HN 0.579 nan 8.270 nan 0.000 0.444 27 L N 1.994 123.156 121.223 -0.102 0.000 2.341 27 L HA 0.536 4.876 4.340 0.000 0.000 0.278 27 L C -0.183 176.633 176.870 -0.090 0.000 1.005 27 L CA -0.826 53.911 54.840 -0.172 0.000 0.818 27 L CB 2.416 44.300 42.059 -0.293 0.000 1.259 27 L HN 0.476 nan 8.230 nan 0.000 0.418 28 T N 4.334 118.844 114.554 -0.074 0.000 2.758 28 T HA 0.622 4.972 4.350 0.000 0.000 0.285 28 T C -0.183 174.495 174.700 -0.036 0.000 0.981 28 T CA -0.149 61.926 62.100 -0.041 0.000 0.965 28 T CB 0.633 69.479 68.868 -0.038 0.000 0.927 28 T HN 0.281 nan 8.240 nan 0.000 0.448 29 I N 3.517 124.084 120.570 -0.006 0.000 2.439 29 I HA 0.301 4.471 4.170 0.000 0.000 0.285 29 I C -0.236 175.905 176.117 0.040 0.000 1.021 29 I CA -0.930 60.377 61.300 0.012 0.000 1.091 29 I CB 1.479 39.489 38.000 0.017 0.000 1.242 29 I HN 0.546 nan 8.210 nan 0.000 0.439 33 L N 3.478 124.747 121.223 0.076 0.000 2.360 33 L HA 0.340 4.680 4.340 0.000 0.000 0.276 33 L C -0.694 176.192 176.870 0.027 0.000 1.121 33 L CA -0.089 54.769 54.840 0.030 0.000 0.845 33 L CB 0.542 42.610 42.059 0.016 0.000 1.143 33 L HN 0.376 nan 8.230 nan 0.000 0.452 34 V N 7.116 127.031 119.914 0.001 0.000 2.350 34 V HA 0.378 4.498 4.120 0.000 0.000 0.285 34 V C 0.264 176.352 176.094 -0.010 0.000 1.014 34 V CA -0.502 61.792 62.300 -0.010 0.000 0.831 34 V CB 1.183 32.990 31.823 -0.027 0.000 1.000 34 V HN 0.790 nan 8.190 nan 0.000 0.433 35 M N 5.872 125.476 119.600 0.007 0.000 2.216 35 M HA 0.516 4.996 4.480 0.000 0.000 0.356 35 M C -1.138 175.185 176.300 0.039 0.000 1.205 35 M CA -0.262 55.053 55.300 0.026 0.000 1.122 35 M CB 1.068 33.683 32.600 0.026 0.000 1.571 35 M HN 0.386 nan 8.290 nan 0.000 0.464 36 L N 3.376 124.645 121.223 0.077 0.000 2.342 36 L HA 0.662 5.002 4.340 0.000 0.000 0.276 36 L C -0.415 176.542 176.870 0.145 0.000 0.997 36 L CA -0.186 54.709 54.840 0.092 0.000 0.838 36 L CB 1.589 43.690 42.059 0.070 0.000 1.224 36 L HN 0.769 nan 8.230 nan 0.000 0.416 37 A N 4.548 127.433 122.820 0.107 0.000 2.340 37 A HA 0.868 5.188 4.320 0.000 0.000 0.297 37 A C -2.676 174.976 177.584 0.113 0.000 1.195 37 A CA -1.503 50.599 52.037 0.109 0.000 0.769 37 A CB 0.670 19.719 19.000 0.082 0.000 1.163 37 A HN 0.354 nan 8.150 nan 0.000 0.472 38 P HA 0.300 nan 4.420 nan 0.000 0.276 38 P C -0.851 176.518 177.300 0.114 0.000 1.243 38 P CA 0.502 63.663 63.100 0.103 0.000 0.768 38 P CB 0.353 32.107 31.700 0.089 0.000 0.856 39 H N 2.280 121.371 119.070 0.036 0.000 2.823 39 H HA 0.480 5.036 4.556 0.000 0.000 0.332 39 H C 1.136 176.479 175.328 0.025 0.000 0.980 39 H CA 0.488 56.553 56.048 0.028 0.000 1.286 39 H CB 0.631 30.407 29.762 0.024 0.000 1.541 39 H HN 0.656 nan 8.280 nan 0.000 0.521 40 G N 2.742 111.381 108.800 -0.269 0.000 2.685 40 G HA2 -0.436 3.524 3.960 0.000 0.000 0.329 40 G HA3 -0.436 3.524 3.960 0.000 0.000 0.329 40 G C 1.232 176.133 174.900 0.002 0.000 1.271 40 G CA 1.070 46.107 45.100 -0.105 0.000 1.003 40 G HN 1.098 nan 8.290 nan 0.000 0.549 41 S N 0.642 116.369 115.700 0.046 0.000 2.575 41 S HA 0.416 4.886 4.470 0.000 0.000 0.215 41 S C 0.571 175.204 174.600 0.055 0.000 0.966 41 S CA 1.110 59.336 58.200 0.043 0.000 0.911 41 S CB 0.398 63.623 63.200 0.042 0.000 0.780 41 S HN 0.707 nan 8.310 nan 0.000 0.514 42 E N 0.407 120.655 120.200 0.080 0.000 2.235 42 E HA 0.597 4.948 4.350 0.000 0.000 0.265 42 E C -1.573 175.073 176.600 0.077 0.000 0.940 42 E CA -0.982 55.462 56.400 0.074 0.000 0.819 42 E CB 1.717 31.465 29.700 0.079 0.000 1.206 42 E HN 0.164 nan 8.360 nan 0.000 0.409 43 L N 1.933 123.192 121.223 0.059 0.000 2.333 43 L HA 0.386 4.726 4.340 0.000 0.000 0.280 43 L C -1.500 175.401 176.870 0.052 0.000 1.004 43 L CA -0.678 54.197 54.840 0.059 0.000 0.820 43 L CB 1.668 43.752 42.059 0.041 0.000 1.247 43 L HN 0.259 nan 8.230 nan 0.000 0.416 44 V N 6.052 126.002 119.914 0.059 0.000 2.417 44 V HA 0.451 4.571 4.120 0.000 0.000 0.291 44 V C -0.331 175.786 176.094 0.038 0.000 1.024 44 V CA -0.639 61.688 62.300 0.045 0.000 0.861 44 V CB 1.478 33.328 31.823 0.045 0.000 0.985 44 V HN 0.516 nan 8.190 nan 0.000 0.436 45 L N 6.239 127.476 121.223 0.024 0.000 2.312 45 L HA 0.624 4.965 4.340 0.000 0.000 0.281 45 L C 0.320 177.198 176.870 0.013 0.000 1.070 45 L CA 0.133 54.981 54.840 0.014 0.000 0.805 45 L CB 1.000 43.057 42.059 -0.003 0.000 1.174 45 L HN 0.581 nan 8.230 nan 0.000 0.434 46 R N 1.599 122.106 120.500 0.012 0.000 2.574 46 R HA 0.699 5.039 4.340 0.000 0.000 0.288 46 R C -1.138 175.166 176.300 0.006 0.000 1.004 46 R CA -0.693 55.413 56.100 0.011 0.000 0.895 46 R CB 2.085 32.396 30.300 0.018 0.000 1.191 46 R HN 0.451 nan 8.270 nan 0.000 0.444 47 T N 3.857 118.412 114.554 0.002 0.000 2.892 47 T HA 0.308 4.658 4.350 0.000 0.000 0.311 47 T C -2.612 172.096 174.700 0.012 0.000 1.033 47 T CA -1.622 60.481 62.100 0.005 0.000 0.991 47 T CB 1.732 70.594 68.868 -0.010 0.000 0.981 47 T HN 0.214 nan 8.240 nan 0.000 0.457 48 P HA 0.277 nan 4.420 nan 0.000 0.268 48 P C -0.623 176.691 177.300 0.024 0.000 1.204 48 P CA -0.190 62.921 63.100 0.019 0.000 0.768 48 P CB 0.442 32.152 31.700 0.017 0.000 0.842 49 I N 2.606 123.190 120.570 0.023 0.000 2.404 49 I HA 0.245 4.415 4.170 0.000 0.000 0.293 49 I C 0.219 176.349 176.117 0.022 0.000 0.992 49 I CA -0.590 60.726 61.300 0.026 0.000 1.149 49 I CB 1.479 39.494 38.000 0.025 0.000 1.315 49 I HN 0.160 nan 8.210 nan 0.000 0.446 50 D N 5.303 125.716 120.400 0.022 0.000 2.312 50 D HA 0.501 5.142 4.640 0.000 0.000 0.252 50 D C -0.261 176.047 176.300 0.014 0.000 1.150 50 D CA 0.279 54.288 54.000 0.015 0.000 0.870 50 D CB 1.240 42.047 40.800 0.012 0.000 1.153 50 D HN 0.613 nan 8.370 nan 0.000 0.457 51 A N 4.402 127.228 122.820 0.011 0.000 3.127 51 A HA 0.380 4.700 4.320 0.000 0.000 0.319 51 A C -1.863 175.724 177.584 0.005 0.000 1.104 51 A CA -0.972 51.070 52.037 0.009 0.000 0.802 51 A CB 0.736 19.742 19.000 0.011 0.000 1.193 51 A HN 0.355 nan 8.150 nan 0.000 0.479 52 P HA -0.204 nan 4.420 nan 0.000 0.217 52 P C 1.471 178.772 177.300 0.001 0.000 1.151 52 P CA 1.372 64.473 63.100 0.002 0.000 0.849 52 P CB 0.068 31.768 31.700 0.001 0.000 0.787 53 M N -2.091 117.509 119.600 0.000 0.000 2.619 53 M HA 0.027 4.507 4.480 0.000 0.000 0.251 53 M C 1.788 178.087 176.300 -0.000 0.000 1.106 53 M CA 0.426 55.725 55.300 -0.001 0.000 1.086 53 M CB -1.460 31.139 32.600 -0.002 0.000 1.465 53 M HN -0.005 nan 8.290 nan 0.000 0.506 54 L N 1.420 122.644 121.223 0.002 0.000 2.042 54 L HA -0.126 4.215 4.340 0.000 0.000 0.210 54 L C 0.945 177.816 176.870 0.001 0.000 1.076 54 L CA 1.688 56.530 54.840 0.002 0.000 0.749 54 L CB -0.068 41.994 42.059 0.005 0.000 0.893 54 L HN 0.361 nan 8.230 nan 0.000 0.432 55 R N -0.478 120.022 120.500 0.001 0.000 2.564 55 R HA 0.447 4.787 4.340 0.000 0.000 0.284 55 R C -0.849 175.451 176.300 -0.000 0.000 1.031 55 R CA -0.636 55.464 56.100 -0.000 0.000 0.904 55 R CB 0.900 31.200 30.300 0.000 0.000 1.199 55 R HN 0.063 nan 8.270 nan 0.000 0.443 56 E N 2.414 122.613 120.200 -0.001 0.000 2.081 56 E HA 0.295 4.646 4.350 0.000 0.000 0.281 56 E C 0.557 177.156 176.600 -0.001 0.000 0.986 56 E CA 0.456 56.855 56.400 -0.001 0.000 0.796 56 E CB 0.973 30.672 29.700 -0.002 0.000 1.085 56 E HN 0.838 nan 8.360 nan 0.000 0.398 57 G N 5.191 113.990 108.800 -0.001 0.000 2.634 57 G HA2 -0.457 3.504 3.960 0.000 0.000 0.318 57 G HA3 -0.457 3.504 3.960 0.000 0.000 0.318 57 G C 0.776 175.675 174.900 -0.001 0.000 1.207 57 G CA 0.842 45.941 45.100 -0.001 0.000 0.987 57 G HN 0.700 nan 8.290 nan 0.000 0.547 58 N N 1.481 120.181 118.700 -0.001 0.000 2.392 58 N HA 0.104 4.844 4.740 0.000 0.000 0.177 58 N C 0.158 175.668 175.510 -0.001 0.000 1.066 58 N CA 0.058 53.108 53.050 -0.001 0.000 0.895 58 N CB 0.086 38.573 38.487 -0.001 0.000 0.988 58 N HN 0.375 nan 8.380 nan 0.000 0.457 59 N N 1.451 120.150 118.700 -0.001 0.000 2.405 59 N HA 0.044 4.784 4.740 0.000 0.000 0.260 59 N C -0.675 174.834 175.510 -0.002 0.000 1.152 59 N CA 0.117 53.166 53.050 -0.002 0.000 0.948 59 N CB 1.369 39.855 38.487 -0.002 0.000 1.111 59 N HN -0.110 nan 8.380 nan 0.000 0.485 60 V N 2.837 122.749 119.914 -0.002 0.000 2.585 60 V HA -0.062 4.058 4.120 0.000 0.000 0.296 60 V C 1.006 177.099 176.094 -0.003 0.000 1.035 60 V CA -0.406 61.893 62.300 -0.002 0.000 1.084 60 V CB 0.436 32.257 31.823 -0.003 0.000 0.953 60 V HN 0.568 nan 8.190 nan 0.000 0.483 61 N N 4.943 123.642 118.700 -0.003 0.000 2.421 61 N HA 0.065 4.805 4.740 0.000 0.000 0.260 61 N C 0.705 176.212 175.510 -0.005 0.000 1.173 61 N CA 0.163 53.211 53.050 -0.004 0.000 0.960 61 N CB 1.225 39.710 38.487 -0.003 0.000 1.273 61 N HN 0.415 nan 8.380 nan 0.000 0.497 62 V N 3.054 122.965 119.914 -0.006 0.000 2.358 62 V HA -0.200 3.920 4.120 0.000 0.000 0.246 62 V C 2.124 178.212 176.094 -0.009 0.000 1.047 62 V CA 1.798 64.093 62.300 -0.008 0.000 1.035 62 V CB -0.805 31.014 31.823 -0.008 0.000 0.658 62 V HN 0.629 nan 8.190 nan 0.000 0.452 63 T N 0.544 115.094 114.554 -0.008 0.000 2.699 63 T HA -0.235 4.115 4.350 0.000 0.000 0.268 63 T C 1.876 176.571 174.700 -0.009 0.000 1.036 63 T CA 2.108 64.203 62.100 -0.009 0.000 1.147 63 T CB -0.353 68.511 68.868 -0.007 0.000 0.862 63 T HN 0.300 nan 8.240 nan 0.000 0.446 64 L N 0.594 121.813 121.223 -0.007 0.000 2.056 64 L HA 0.091 4.431 4.340 0.000 0.000 0.207 64 L C 2.129 178.995 176.870 -0.006 0.000 1.078 64 L CA 1.432 56.268 54.840 -0.006 0.000 0.749 64 L CB -0.790 41.267 42.059 -0.003 0.000 0.901 64 L HN 0.151 nan 8.230 nan 0.000 0.433 65 L N -0.166 121.052 121.223 -0.008 0.000 2.017 65 L HA -0.183 4.158 4.340 0.000 0.000 0.208 65 L C 2.784 179.642 176.870 -0.020 0.000 1.073 65 L CA 1.890 56.724 54.840 -0.010 0.000 0.745 65 L CB -0.743 41.310 42.059 -0.010 0.000 0.894 65 L HN 0.335 nan 8.230 nan 0.000 0.432 66 R N -1.343 119.144 120.500 -0.021 0.000 2.091 66 R HA -0.186 4.154 4.340 0.000 0.000 0.238 66 R C 2.541 178.822 176.300 -0.033 0.000 1.136 66 R CA 1.642 57.725 56.100 -0.029 0.000 0.959 66 R CB -0.408 29.878 30.300 -0.023 0.000 0.856 66 R HN 0.489 nan 8.270 nan 0.000 0.437 67 S N 0.208 115.895 115.700 -0.022 0.000 2.356 67 S HA -0.096 4.374 4.470 0.000 0.000 0.223 67 S C 1.959 176.547 174.600 -0.020 0.000 1.032 67 S CA 1.200 59.389 58.200 -0.017 0.000 1.005 67 S CB -0.199 62.997 63.200 -0.006 0.000 0.867 67 S HN 0.374 nan 8.310 nan 0.000 0.449 68 L N 0.623 121.837 121.223 -0.014 0.000 2.083 68 L HA -0.082 4.259 4.340 0.000 0.000 0.209 68 L C 2.753 179.568 176.870 -0.091 0.000 1.083 68 L CA 1.398 56.233 54.840 -0.009 0.000 0.752 68 L CB -0.463 41.607 42.059 0.019 0.000 0.899 68 L HN 0.398 nan 8.230 nan 0.000 0.433 69 M N -1.196 118.345 119.600 -0.097 0.000 2.254 69 M HA -0.177 4.303 4.480 0.000 0.000 0.265 69 M C 2.263 178.447 176.300 -0.193 0.000 1.066 69 M CA 1.454 56.663 55.300 -0.152 0.000 1.123 69 M CB -0.287 32.253 32.600 -0.099 0.000 1.388 69 M HN 0.262 nan 8.290 nan 0.000 0.425 70 Q N 0.311 120.031 119.800 -0.134 0.000 2.084 70 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 70 Q C 2.025 177.920 176.000 -0.175 0.000 0.978 70 Q CA 1.493 57.221 55.803 -0.125 0.000 0.844 70 Q CB -0.153 28.545 28.738 -0.068 0.000 0.898 70 Q HN 0.591 nan 8.270 nan 0.000 0.426 71 Q N -0.057 119.640 119.800 -0.171 0.000 2.119 71 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 71 Q C 2.149 177.753 176.000 -0.660 0.000 0.972 71 Q CA 1.187 56.881 55.803 -0.183 0.000 0.847 71 Q CB -0.204 28.566 28.738 0.054 0.000 0.903 71 Q HN 0.385 nan 8.270 nan 0.000 0.433 72 A N 0.950 123.154 122.820 -1.026 0.000 1.908 72 A HA -0.203 4.117 4.320 0.000 0.000 0.218 72 A C 2.041 178.947 177.584 -1.130 0.000 1.181 72 A CA 1.352 52.333 52.037 -1.760 0.000 0.627 72 A CB -0.616 17.823 19.000 -0.934 0.000 0.818 72 A HN 0.361 nan 8.150 nan 0.000 0.445 73 L N -0.348 120.534 121.223 -0.568 0.000 2.056 73 L HA 0.019 4.359 4.340 0.000 0.000 0.207 73 L C 2.635 179.355 176.870 -0.249 0.000 1.078 73 L CA 2.151 56.794 54.840 -0.328 0.000 0.749 73 L CB -0.886 41.055 42.059 -0.196 0.000 0.901 73 L HN 0.326 nan 8.230 nan 0.000 0.433 74 A N -0.291 122.393 122.820 -0.226 0.000 1.978 74 A HA -0.229 4.091 4.320 0.000 0.000 0.220 74 A C 1.921 179.521 177.584 0.027 0.000 1.170 74 A CA 1.812 53.801 52.037 -0.079 0.000 0.636 74 A CB -1.312 17.664 19.000 -0.041 0.000 0.810 74 A HN 0.834 nan 8.150 nan 0.000 0.448 75 W N -1.001 120.288 121.300 -0.018 0.000 3.139 75 W HA 0.531 5.191 4.660 0.000 0.000 0.260 75 W C 1.593 178.186 176.519 0.123 0.000 1.312 75 W CA -0.199 57.162 57.345 0.025 0.000 1.606 75 W CB -0.744 28.602 29.460 -0.191 0.000 1.118 75 W HN 0.234 nan 8.180 nan 0.000 0.675 76 A N 1.758 124.675 122.820 0.163 0.000 1.933 76 A HA -0.186 4.134 4.320 0.000 0.000 0.218 76 A C 2.034 179.737 177.584 0.200 0.000 1.175 76 A CA 1.870 54.018 52.037 0.185 0.000 0.628 76 A CB -0.536 18.462 19.000 -0.003 0.000 0.814 76 A HN 0.389 nan 8.150 nan 0.000 0.444 77 K N -1.020 119.470 120.400 0.150 0.000 2.148 77 K HA -0.037 4.283 4.320 0.000 0.000 0.204 77 K C 2.032 178.691 176.600 0.098 0.000 1.050 77 K CA 1.291 57.638 56.287 0.101 0.000 0.942 77 K CB -0.058 32.482 32.500 0.066 0.000 0.724 77 K HN 0.384 nan 8.250 nan 0.000 0.446 78 R N -1.099 119.492 120.500 0.151 0.000 2.282 78 R HA 0.128 4.468 4.340 0.000 0.000 0.195 78 R C -0.282 175.917 176.300 -0.167 0.000 0.909 78 R CA 0.171 56.270 56.100 -0.001 0.000 1.039 78 R CB 0.562 30.854 30.300 -0.013 0.000 1.015 78 R HN 0.030 nan 8.270 nan 0.000 0.513 79 Y N -0.033 120.324 120.300 0.095 0.000 2.425 79 Y HA 0.289 4.839 4.550 0.000 0.000 0.344 79 Y C -1.784 174.181 175.900 0.108 0.000 0.969 79 Y CA -2.663 55.450 58.100 0.023 0.000 1.052 79 Y CB 1.944 40.304 38.460 -0.167 0.000 1.215 79 Y HN -0.149 nan 8.280 nan 0.000 0.451 80 P HA 0.041 nan 4.420 nan 0.000 0.251 80 P C -0.358 177.056 177.300 0.189 0.000 1.223 80 P CA 0.240 63.433 63.100 0.155 0.000 0.796 80 P CB 0.628 32.371 31.700 0.072 0.000 1.068 81 Q N 0.553 120.467 119.800 0.190 0.000 2.395 81 Q HA 0.230 4.570 4.340 0.000 0.000 0.271 81 Q C 0.025 176.266 176.000 0.402 0.000 1.026 81 Q CA 1.144 57.050 55.803 0.173 0.000 0.900 81 Q CB -0.037 28.654 28.738 -0.080 0.000 1.266 81 Q HN 0.008 nan 8.270 nan 0.000 0.430 82 T N 1.961 116.680 114.554 0.276 0.000 2.824 82 T HA 0.484 4.834 4.350 0.000 0.000 0.282 82 T C -1.142 173.705 174.700 0.245 0.000 0.993 82 T CA -0.726 61.520 62.100 0.243 0.000 0.967 82 T CB 0.914 69.858 68.868 0.126 0.000 0.960 82 T HN 0.292 nan 8.240 nan 0.000 0.441 83 L N 5.165 126.534 121.223 0.243 0.000 2.276 83 L HA 0.758 5.098 4.340 0.000 0.000 0.286 83 L C -0.265 176.656 176.870 0.086 0.000 1.061 83 L CA -0.221 54.729 54.840 0.184 0.000 0.807 83 L CB 0.743 42.911 42.059 0.182 0.000 1.177 83 L HN 0.620 nan 8.230 nan 0.000 0.429 84 V N 2.888 122.842 119.914 0.067 0.000 3.182 84 V HA 0.646 4.767 4.120 0.000 0.000 0.308 84 V C -1.060 175.052 176.094 0.029 0.000 1.240 84 V CA -1.069 61.254 62.300 0.038 0.000 1.063 84 V CB 2.106 33.948 31.823 0.033 0.000 1.076 84 V HN 0.558 nan 8.190 nan 0.000 0.446 85 L N 2.402 123.636 121.223 0.018 0.000 2.322 85 L HA 0.601 4.941 4.340 0.000 0.000 0.281 85 L C -0.222 176.654 176.870 0.011 0.000 1.014 85 L CA -0.566 54.283 54.840 0.014 0.000 0.815 85 L CB 1.695 43.760 42.059 0.009 0.000 1.247 85 L HN 1.034 nan 8.230 nan 0.000 0.421 86 D N 0.207 120.613 120.400 0.010 0.000 2.453 86 D HA 0.034 4.674 4.640 0.000 0.000 0.282 86 D C 0.312 176.615 176.300 0.005 0.000 1.222 86 D CA -0.310 53.694 54.000 0.008 0.000 1.079 86 D CB 0.558 41.363 40.800 0.009 0.000 1.128 86 D HN 0.358 nan 8.370 nan 0.000 0.568 87 D N -1.534 118.869 120.400 0.004 0.000 2.317 87 D HA 0.001 4.642 4.640 0.000 0.000 0.211 87 D C 1.116 177.418 176.300 0.003 0.000 0.966 87 D CA 0.491 54.492 54.000 0.002 0.000 0.876 87 D CB -0.229 40.572 40.800 0.002 0.000 0.927 87 D HN 0.327 nan 8.370 nan 0.000 0.519 88 C N -0.316 118.986 119.300 0.004 0.000 2.697 88 C HA 0.392 4.852 4.460 0.000 0.000 0.267 88 C C 1.716 176.709 174.990 0.004 0.000 1.278 88 C CA 0.257 59.277 59.018 0.004 0.000 1.708 88 C CB -0.975 26.767 27.740 0.005 0.000 1.860 88 C HN 0.517 nan 8.230 nan 0.000 0.589 89 G N 1.254 110.057 108.800 0.005 0.000 2.198 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 89 G C -0.198 174.706 174.900 0.007 0.000 1.025 89 G CA 0.097 45.200 45.100 0.005 0.000 0.769 89 G HN 0.547 nan 8.290 nan 0.000 0.507 90 Q N -0.873 118.932 119.800 0.009 0.000 2.235 90 Q HA 0.612 4.952 4.340 0.000 0.000 0.256 90 Q C 0.355 176.364 176.000 0.015 0.000 0.951 90 Q CA -1.140 54.670 55.803 0.011 0.000 0.890 90 Q CB 1.850 30.594 28.738 0.010 0.000 1.279 90 Q HN 0.199 nan 8.270 nan 0.000 0.444 91 L N 1.679 122.913 121.223 0.019 0.000 2.456 91 L HA 0.190 4.530 4.340 0.000 0.000 0.272 91 L C -0.522 176.365 176.870 0.028 0.000 1.189 91 L CA 0.326 55.182 54.840 0.027 0.000 0.846 91 L CB 0.771 42.849 42.059 0.031 0.000 1.111 91 L HN 0.371 nan 8.230 nan 0.000 0.475 92 V N 4.851 124.786 119.914 0.035 0.000 2.733 92 V HA 0.323 4.443 4.120 0.000 0.000 0.306 92 V C -0.739 175.383 176.094 0.046 0.000 1.084 92 V CA -0.896 61.424 62.300 0.032 0.000 0.905 92 V CB 1.948 33.786 31.823 0.026 0.000 1.010 92 V HN 0.506 nan 8.190 nan 0.000 0.424 93 L N 4.513 125.756 121.223 0.032 0.000 2.260 93 L HA 0.566 4.906 4.340 0.000 0.000 0.289 93 L C 0.075 176.957 176.870 0.020 0.000 1.057 93 L CA 0.726 55.584 54.840 0.030 0.000 0.811 93 L CB 0.518 42.559 42.059 -0.031 0.000 1.184 93 L HN 0.730 nan 8.230 nan 0.000 0.429 94 E N 3.601 123.828 120.200 0.045 0.000 2.263 94 E HA 0.841 5.191 4.350 0.000 0.000 0.264 94 E C -1.241 175.385 176.600 0.043 0.000 0.923 94 E CA -1.168 55.254 56.400 0.037 0.000 0.802 94 E CB 2.022 31.746 29.700 0.041 0.000 1.228 94 E HN 0.645 nan 8.360 nan 0.000 0.417 95 A N 2.293 125.131 122.820 0.031 0.000 2.402 95 A HA 0.494 4.814 4.320 0.000 0.000 0.291 95 A C -0.933 176.670 177.584 0.032 0.000 1.051 95 A CA -0.693 51.365 52.037 0.035 0.000 0.716 95 A CB 0.995 20.006 19.000 0.017 0.000 1.223 95 A HN 0.541 nan 8.150 nan 0.000 0.425 96 R N 2.029 122.552 120.500 0.038 0.000 2.229 96 R HA 0.561 4.901 4.340 0.000 0.000 0.332 96 R C -1.162 175.157 176.300 0.032 0.000 0.989 96 R CA -0.239 55.882 56.100 0.035 0.000 0.842 96 R CB 1.100 31.421 30.300 0.034 0.000 1.119 96 R HN 0.652 nan 8.270 nan 0.000 0.456 97 L N 3.969 125.209 121.223 0.029 0.000 2.313 97 L HA 0.502 4.842 4.340 0.000 0.000 0.283 97 L C 0.303 177.191 176.870 0.029 0.000 1.013 97 L CA -0.894 53.961 54.840 0.024 0.000 0.816 97 L CB 1.667 43.734 42.059 0.014 0.000 1.236 97 L HN 0.415 nan 8.230 nan 0.000 0.419 98 R N 3.646 124.162 120.500 0.026 0.000 2.296 98 R HA 0.163 4.503 4.340 0.000 0.000 0.323 98 R C 0.878 177.192 176.300 0.024 0.000 1.067 98 R CA -0.306 55.811 56.100 0.028 0.000 0.946 98 R CB 0.782 31.097 30.300 0.025 0.000 0.991 98 R HN 0.672 nan 8.270 nan 0.000 0.448 99 L N 2.087 123.326 121.223 0.027 0.000 2.265 99 L HA -0.224 4.116 4.340 0.000 0.000 0.215 99 L C 2.212 179.094 176.870 0.019 0.000 1.117 99 L CA 1.092 55.946 54.840 0.023 0.000 0.782 99 L CB -0.251 41.823 42.059 0.025 0.000 0.914 99 L HN 0.587 nan 8.230 nan 0.000 0.441 100 Q N 0.332 120.144 119.800 0.019 0.000 2.297 100 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 100 Q C 1.168 177.178 176.000 0.016 0.000 0.981 100 Q CA 1.353 57.166 55.803 0.017 0.000 0.876 100 Q CB 0.016 28.764 28.738 0.017 0.000 0.921 100 Q HN 0.669 nan 8.270 nan 0.000 0.446 101 E N -0.616 119.595 120.200 0.018 0.000 2.601 101 E HA 0.122 4.473 4.350 0.000 0.000 0.219 101 E C -0.446 176.167 176.600 0.021 0.000 0.964 101 E CA -0.242 56.169 56.400 0.018 0.000 1.050 101 E CB 0.689 30.400 29.700 0.018 0.000 1.068 101 E HN -0.033 nan 8.360 nan 0.000 0.496 102 L N 2.892 124.127 121.223 0.019 0.000 2.275 102 L HA 0.262 4.603 4.340 0.000 0.000 0.288 102 L C -0.557 176.325 176.870 0.021 0.000 1.046 102 L CA -0.448 54.402 54.840 0.017 0.000 0.805 102 L CB 0.709 42.774 42.059 0.010 0.000 1.193 102 L HN -0.041 nan 8.230 nan 0.000 0.426 103 D N 1.393 121.813 120.400 0.033 0.000 2.621 103 D HA 0.329 4.969 4.640 0.000 0.000 0.255 103 D C 0.584 176.907 176.300 0.037 0.000 1.122 103 D CA -0.375 53.649 54.000 0.040 0.000 1.096 103 D CB 0.574 41.408 40.800 0.057 0.000 1.282 103 D HN 0.452 nan 8.370 nan 0.000 0.619 104 T N -1.301 113.278 114.554 0.042 0.000 2.821 104 T HA -0.210 4.140 4.350 0.000 0.000 0.267 104 T C 1.555 176.280 174.700 0.043 0.000 1.046 104 T CA 1.560 63.678 62.100 0.030 0.000 1.139 104 T CB -0.668 68.215 68.868 0.026 0.000 0.871 104 T HN 0.547 nan 8.240 nan 0.000 0.454 105 H N 1.166 120.230 119.070 -0.010 0.000 2.319 105 H HA -0.113 4.443 4.556 0.000 0.000 0.297 105 H C 2.473 177.793 175.328 -0.014 0.000 1.097 105 H CA 1.857 57.898 56.048 -0.012 0.000 1.285 105 H CB -0.680 29.075 29.762 -0.013 0.000 1.368 105 H HN 0.424 nan 8.280 nan 0.000 0.495 106 G N 1.249 109.965 108.800 -0.139 0.000 2.408 106 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 106 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 106 G C 1.841 176.651 174.900 -0.150 0.000 1.150 106 G CA 0.689 45.676 45.100 -0.189 0.000 0.776 106 G HN 0.416 nan 8.290 nan 0.000 0.542 107 L N 0.532 121.704 121.223 -0.085 0.000 2.017 107 L HA -0.060 4.280 4.340 0.000 0.000 0.208 107 L C 2.789 179.612 176.870 -0.080 0.000 1.073 107 L CA 2.623 57.425 54.840 -0.063 0.000 0.745 107 L CB -0.848 41.189 42.059 -0.036 0.000 0.894 107 L HN 0.414 nan 8.230 nan 0.000 0.432 108 Q N -0.960 118.787 119.800 -0.089 0.000 2.084 108 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 108 Q C 1.962 177.890 176.000 -0.120 0.000 0.978 108 Q CA 1.806 57.561 55.803 -0.080 0.000 0.844 108 Q CB -0.063 28.642 28.738 -0.054 0.000 0.898 108 Q HN 0.547 nan 8.270 nan 0.000 0.426 109 E N -0.137 119.937 120.200 -0.211 0.000 2.085 109 E HA -0.160 4.191 4.350 0.000 0.000 0.194 109 E C 2.140 178.657 176.600 -0.138 0.000 0.994 109 E CA 1.335 57.610 56.400 -0.208 0.000 0.801 109 E CB -0.236 29.270 29.700 -0.323 0.000 0.743 109 E HN 0.281 nan 8.360 nan 0.000 0.453 110 V N 1.492 121.335 119.914 -0.119 0.000 2.515 110 V HA -0.193 3.928 4.120 0.000 0.000 0.250 110 V C 2.387 178.443 176.094 -0.063 0.000 1.058 110 V CA 1.087 63.339 62.300 -0.080 0.000 1.064 110 V CB -0.441 31.347 31.823 -0.058 0.000 0.675 110 V HN 0.175 nan 8.190 nan 0.000 0.461 111 I N -0.261 120.272 120.570 -0.063 0.000 2.179 111 I HA -0.156 4.014 4.170 0.000 0.000 0.242 111 I C 1.452 177.538 176.117 -0.052 0.000 1.088 111 I CA 0.723 61.992 61.300 -0.053 0.000 1.357 111 I CB -0.471 37.502 38.000 -0.046 0.000 1.051 111 I HN 0.379 nan 8.210 nan 0.000 0.409 115 L N 0.920 122.064 121.223 -0.132 0.000 2.109 115 L HA 0.127 4.467 4.340 0.000 0.000 0.207 115 L C 2.299 179.066 176.870 -0.171 0.000 1.086 115 L CA 1.326 56.062 54.840 -0.172 0.000 0.760 115 L CB -0.571 41.443 42.059 -0.075 0.000 0.910 115 L HN 0.388 nan 8.230 nan 0.000 0.437 116 A N 0.637 123.397 122.820 -0.100 0.000 1.883 116 A HA -0.173 4.147 4.320 0.000 0.000 0.217 116 A C 2.272 179.761 177.584 -0.158 0.000 1.186 116 A CA 1.492 53.486 52.037 -0.071 0.000 0.624 116 A CB -0.698 18.319 19.000 0.028 0.000 0.822 116 A HN 0.347 nan 8.150 nan 0.000 0.444 117 L N -0.772 120.277 121.223 -0.290 0.000 2.093 117 L HA -0.146 4.194 4.340 0.000 0.000 0.208 117 L C 2.572 179.283 176.870 -0.265 0.000 1.085 117 L CA 0.845 55.422 54.840 -0.438 0.000 0.755 117 L CB -0.527 41.047 42.059 -0.809 0.000 0.904 117 L HN 0.375 nan 8.230 nan 0.000 0.435 118 L N -0.340 120.712 121.223 -0.286 0.000 2.042 118 L HA -0.240 4.100 4.340 0.000 0.000 0.210 118 L C 2.493 179.229 176.870 -0.222 0.000 1.076 118 L CA 1.443 56.103 54.840 -0.300 0.000 0.749 118 L CB -0.484 41.242 42.059 -0.555 0.000 0.893 118 L HN 0.296 nan 8.230 nan 0.000 0.432 119 E N -1.272 118.811 120.200 -0.196 0.000 2.204 119 E HA -0.257 4.093 4.350 0.000 0.000 0.194 119 E C 1.904 178.505 176.600 0.002 0.000 0.989 119 E CA 0.997 57.363 56.400 -0.056 0.000 0.824 119 E CB -0.063 29.626 29.700 -0.019 0.000 0.756 119 E HN 0.523 nan 8.360 nan 0.000 0.477 120 H N 0.277 119.285 119.070 -0.103 0.000 2.372 120 H HA 0.054 4.610 4.556 0.000 0.000 0.301 120 H C 1.854 177.156 175.328 -0.043 0.000 1.065 120 H CA 1.085 57.091 56.048 -0.070 0.000 1.364 120 H CB 0.141 29.841 29.762 -0.103 0.000 1.406 120 H HN 0.019 nan 8.280 nan 0.000 0.521 121 L N -0.587 120.599 121.223 -0.062 0.000 2.102 121 L HA -0.011 4.329 4.340 0.000 0.000 0.202 121 L C 2.336 179.168 176.870 -0.063 0.000 1.076 121 L CA 0.707 55.510 54.840 -0.062 0.000 0.761 121 L CB -0.214 41.851 42.059 0.009 0.000 0.921 121 L HN 0.272 nan 8.230 nan 0.000 0.444 122 I N 0.254 120.801 120.570 -0.039 0.000 2.208 122 I HA -0.226 3.944 4.170 0.000 0.000 0.245 122 I C -0.450 175.658 176.117 -0.015 0.000 1.097 122 I CA 1.534 62.833 61.300 -0.002 0.000 1.363 122 I CB -1.110 36.923 38.000 0.055 0.000 1.051 122 I HN 0.195 nan 8.210 nan 0.000 0.413 123 P HA -0.189 nan 4.420 nan 0.000 0.219 123 P C 1.141 178.412 177.300 -0.049 0.000 1.146 123 P CA 1.348 64.425 63.100 -0.039 0.000 0.808 123 P CB -0.090 31.577 31.700 -0.054 0.000 0.779 124 Q N -1.188 118.570 119.800 -0.070 0.000 2.472 124 Q HA 0.070 4.410 4.340 0.000 0.000 0.208 124 Q C 0.946 176.928 176.000 -0.029 0.000 0.958 124 Q CA 0.624 56.392 55.803 -0.058 0.000 0.932 124 Q CB -0.130 28.562 28.738 -0.078 0.000 1.007 124 Q HN 0.338 nan 8.270 nan 0.000 0.508 125 L N 0.204 121.416 121.223 -0.019 0.000 3.202 125 L HA 0.307 4.647 4.340 0.000 0.000 0.278 125 L C -0.487 176.381 176.870 -0.003 0.000 1.268 125 L CA -0.284 54.552 54.840 -0.007 0.000 1.034 125 L CB 0.583 42.643 42.059 0.001 0.000 1.407 125 L HN 0.018 nan 8.230 nan 0.000 0.581 126 T N -3.773 110.777 114.554 -0.007 0.000 2.827 126 T HA 0.422 4.773 4.350 0.000 0.000 0.328 126 T C -2.641 172.055 174.700 -0.007 0.000 1.598 126 T CA -1.198 60.900 62.100 -0.004 0.000 1.043 126 T CB 0.897 69.766 68.868 0.001 0.000 1.447 126 T HN -0.242 nan 8.240 nan 0.000 0.491 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 127 P CB 0.000 31.697 31.700 -0.005 0.000 0.726