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 2z4m_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -0.895 119.674 120.570 -0.003 0.000 2.686 4 I HA 0.527 4.697 4.170 0.000 0.000 0.295 4 I C -0.759 175.360 176.117 0.003 0.000 1.114 4 I CA -0.794 60.501 61.300 -0.008 0.000 1.038 4 I CB 1.791 39.780 38.000 -0.018 0.000 1.238 4 I HN 0.418 nan 8.210 nan 0.000 0.420 5 R N 2.863 123.364 120.500 0.000 0.000 2.370 5 R HA 0.603 4.943 4.340 0.000 0.000 0.309 5 R C -0.388 175.943 176.300 0.052 0.000 1.059 5 R CA -0.061 56.056 56.100 0.028 0.000 0.981 5 R CB 0.452 30.770 30.300 0.029 0.000 0.972 5 R HN 0.936 nan 8.270 nan 0.000 0.437 6 T N 0.268 114.876 114.554 0.090 0.000 2.883 6 T HA 0.675 5.025 4.350 0.000 0.000 0.296 6 T C -0.465 174.327 174.700 0.155 0.000 1.117 6 T CA -1.033 61.152 62.100 0.143 0.000 1.006 6 T CB 1.409 70.332 68.868 0.091 0.000 1.191 6 T HN 0.320 nan 8.240 nan 0.000 0.508 7 L N 0.950 122.284 121.223 0.186 0.000 2.388 7 L HA 0.682 5.022 4.340 0.000 0.000 0.264 7 L C -0.654 176.244 176.870 0.048 0.000 0.998 7 L CA -1.255 53.639 54.840 0.091 0.000 0.817 7 L CB 2.252 44.339 42.059 0.046 0.000 1.338 7 L HN 0.893 nan 8.230 nan 0.000 0.414 8 Q N 0.802 120.605 119.800 0.004 0.000 2.340 8 Q HA 0.852 5.192 4.340 0.000 0.000 0.268 8 Q C -0.772 175.204 176.000 -0.039 0.000 1.031 8 Q CA -0.770 55.028 55.803 -0.009 0.000 0.804 8 Q CB 2.634 31.368 28.738 -0.007 0.000 1.286 8 Q HN 0.776 nan 8.270 nan 0.000 0.448 9 G N 1.729 110.503 108.800 -0.043 0.000 2.704 9 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 9 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 9 G C -1.333 173.536 174.900 -0.051 0.000 1.421 9 G CA -1.348 43.715 45.100 -0.061 0.000 0.870 9 G HN 0.796 nan 8.290 nan 0.000 0.492 10 R N -0.055 120.414 120.500 -0.052 0.000 2.491 10 R HA 0.429 4.769 4.340 0.000 0.000 0.283 10 R C -0.586 175.685 176.300 -0.048 0.000 1.072 10 R CA -0.574 55.500 56.100 -0.043 0.000 1.048 10 R CB 1.064 31.341 30.300 -0.039 0.000 0.983 10 R HN 0.121 nan 8.270 nan 0.000 0.450 11 V N 4.655 124.545 119.914 -0.039 0.000 2.421 11 V HA -0.057 4.063 4.120 0.000 0.000 0.271 11 V C 1.198 177.267 176.094 -0.042 0.000 1.031 11 V CA 0.038 62.314 62.300 -0.041 0.000 1.032 11 V CB 1.113 32.918 31.823 -0.030 0.000 1.009 11 V HN 0.820 nan 8.190 nan 0.000 0.477 12 V N 4.381 124.262 119.914 -0.055 0.000 3.235 12 V HA 0.200 4.320 4.120 0.000 0.000 0.259 12 V C 0.866 176.934 176.094 -0.043 0.000 1.133 12 V CA 1.463 63.733 62.300 -0.050 0.000 1.128 12 V CB 0.754 32.538 31.823 -0.065 0.000 0.757 12 V HN 0.843 nan 8.190 nan 0.000 0.469 13 S N -0.299 115.376 115.700 -0.043 0.000 2.548 13 S HA 0.449 4.919 4.470 0.000 0.000 0.278 13 S C -1.754 172.834 174.600 -0.019 0.000 1.150 13 S CA -0.479 57.704 58.200 -0.029 0.000 0.907 13 S CB 1.709 64.890 63.200 -0.031 0.000 1.108 13 S HN 0.368 nan 8.310 nan 0.000 0.459 14 D N 2.887 123.282 120.400 -0.009 0.000 2.586 14 D HA 0.359 4.999 4.640 0.000 0.000 0.254 14 D C -0.394 175.909 176.300 0.004 0.000 1.248 14 D CA -0.282 53.717 54.000 -0.002 0.000 0.843 14 D CB 0.256 41.052 40.800 -0.008 0.000 1.332 14 D HN 0.590 nan 8.370 nan 0.000 0.523 15 K N 1.437 121.844 120.400 0.011 0.000 2.564 15 K HA 0.322 4.642 4.320 0.000 0.000 0.201 15 K C 0.199 176.812 176.600 0.022 0.000 1.086 15 K CA -0.217 56.078 56.287 0.014 0.000 1.062 15 K CB 1.025 33.532 32.500 0.012 0.000 0.849 15 K HN 0.219 nan 8.250 nan 0.000 0.529 16 M N 1.160 120.778 119.600 0.029 0.000 2.528 16 M HA 0.255 4.735 4.480 0.000 0.000 0.321 16 M C -0.504 175.820 176.300 0.040 0.000 1.153 16 M CA -0.613 54.711 55.300 0.040 0.000 0.951 16 M CB 2.126 34.761 32.600 0.059 0.000 1.705 16 M HN -0.034 nan 8.290 nan 0.000 0.451 17 E N 2.488 122.713 120.200 0.042 0.000 2.383 17 E HA -0.015 4.335 4.350 0.000 0.000 0.257 17 E C -0.147 176.492 176.600 0.065 0.000 1.079 17 E CA 0.404 56.830 56.400 0.043 0.000 0.934 17 E CB 0.132 29.857 29.700 0.042 0.000 0.978 17 E HN 0.541 nan 8.360 nan 0.000 0.462 18 K N 0.365 120.789 120.400 0.039 0.000 3.572 18 K HA -0.191 4.129 4.320 0.000 0.000 0.306 18 K C -0.254 176.384 176.600 0.063 0.000 1.286 18 K CA 1.017 57.315 56.287 0.018 0.000 1.010 18 K CB -0.960 31.606 32.500 0.110 0.000 1.268 18 K HN 0.321 nan 8.250 nan 0.000 0.438 19 S N 0.561 116.321 115.700 0.100 0.000 2.480 19 S HA 0.612 5.082 4.470 0.000 0.000 0.286 19 S C -0.161 174.484 174.600 0.075 0.000 1.180 19 S CA -0.580 57.696 58.200 0.126 0.000 1.075 19 S CB 1.259 64.536 63.200 0.129 0.000 0.996 19 S HN 0.198 nan 8.310 nan 0.000 0.487 20 I N 2.843 123.456 120.570 0.072 0.000 2.533 20 I HA 0.328 4.498 4.170 0.000 0.000 0.290 20 I C -0.867 175.254 176.117 0.007 0.000 1.056 20 I CA -0.838 60.479 61.300 0.028 0.000 1.057 20 I CB 2.049 40.053 38.000 0.006 0.000 1.240 20 I HN 0.281 nan 8.210 nan 0.000 0.423 21 V N 6.999 126.889 119.914 -0.041 0.000 2.465 21 V HA 0.453 4.573 4.120 0.000 0.000 0.279 21 V C -0.024 175.995 176.094 -0.126 0.000 1.045 21 V CA -0.445 61.771 62.300 -0.141 0.000 0.938 21 V CB 1.528 33.248 31.823 -0.172 0.000 0.986 21 V HN 0.402 nan 8.190 nan 0.000 0.467 22 V N 3.035 122.851 119.914 -0.162 0.000 2.914 22 V HA 0.892 5.012 4.120 0.000 0.000 0.314 22 V C 0.125 176.122 176.094 -0.162 0.000 1.084 22 V CA -0.710 61.510 62.300 -0.132 0.000 0.963 22 V CB 2.001 33.760 31.823 -0.107 0.000 1.025 22 V HN 1.001 nan 8.190 nan 0.000 0.432 23 A N 3.913 126.656 122.820 -0.128 0.000 2.340 23 A HA 0.976 5.296 4.320 0.000 0.000 0.331 23 A C -0.664 176.846 177.584 -0.123 0.000 1.140 23 A CA -0.643 51.319 52.037 -0.125 0.000 0.801 23 A CB 1.055 19.999 19.000 -0.093 0.000 1.234 23 A HN 1.004 nan 8.150 nan 0.000 0.469 24 I N 0.190 120.682 120.570 -0.129 0.000 2.517 24 I HA 0.362 4.532 4.170 0.000 0.000 0.280 24 I C -0.263 175.790 176.117 -0.106 0.000 1.061 24 I CA -0.510 60.715 61.300 -0.126 0.000 1.091 24 I CB 1.199 39.101 38.000 -0.162 0.000 1.205 24 I HN 0.660 nan 8.210 nan 0.000 0.459 25 E N 6.064 126.204 120.200 -0.099 0.000 2.410 25 E HA 0.509 4.859 4.350 0.000 0.000 0.255 25 E C -0.348 176.179 176.600 -0.121 0.000 1.194 25 E CA -0.671 55.674 56.400 -0.093 0.000 0.955 25 E CB 0.654 30.294 29.700 -0.101 0.000 0.988 25 E HN 0.721 nan 8.360 nan 0.000 0.461 26 R N -0.233 120.206 120.500 -0.101 0.000 2.979 26 R HA 0.241 4.581 4.340 0.000 0.000 0.245 26 R C -1.538 174.807 176.300 0.074 0.000 1.104 26 R CA -0.741 55.303 56.100 -0.093 0.000 1.056 26 R CB 0.044 30.324 30.300 -0.034 0.000 1.265 26 R HN 0.195 nan 8.270 nan 0.000 0.470 27 F N 1.471 121.467 119.950 0.076 0.000 2.403 27 F HA 0.680 5.207 4.527 0.000 0.000 0.320 27 F C 0.623 176.519 175.800 0.161 0.000 1.176 27 F CA -0.870 57.218 58.000 0.146 0.000 1.206 27 F CB 1.548 40.658 39.000 0.183 0.000 1.235 27 F HN 0.368 nan 8.300 nan 0.000 0.565 28 V N 2.021 122.179 119.914 0.407 0.000 2.903 28 V HA 0.246 4.366 4.120 0.000 0.000 0.289 28 V C -1.128 174.866 176.094 -0.167 0.000 1.355 28 V CA -1.160 61.222 62.300 0.136 0.000 0.953 28 V CB 1.828 33.683 31.823 0.052 0.000 1.102 28 V HN 0.793 nan 8.190 nan 0.000 0.435 29 K N 5.748 125.869 120.400 -0.466 0.000 2.297 29 K HA 0.319 4.640 4.320 0.000 0.000 0.286 29 K C -0.141 176.251 176.600 -0.347 0.000 1.053 29 K CA -0.455 55.316 56.287 -0.859 0.000 0.940 29 K CB 0.445 32.445 32.500 -0.834 0.000 1.019 29 K HN 0.929 nan 8.250 nan 0.000 0.475 30 H N 6.490 125.369 119.070 -0.318 0.000 3.046 30 H HA 0.033 4.589 4.556 0.000 0.000 0.303 30 H C -1.803 173.415 175.328 -0.183 0.000 1.002 30 H CA -1.590 54.352 56.048 -0.178 0.000 1.460 30 H CB 1.168 30.893 29.762 -0.061 0.000 1.493 30 H HN 0.537 nan 8.280 nan 0.000 0.559 31 P HA -0.007 nan 4.420 nan 0.000 0.299 31 P C 0.659 177.969 177.300 0.017 0.000 1.515 31 P CA 0.778 63.850 63.100 -0.047 0.000 0.770 31 P CB -0.217 31.412 31.700 -0.119 0.000 1.614 32 I N -4.338 116.284 120.570 0.087 0.000 3.855 32 I HA 0.021 4.191 4.170 0.000 0.000 0.401 32 I C 0.182 176.322 176.117 0.038 0.000 0.804 32 I CA 0.021 61.305 61.300 -0.027 0.000 1.198 32 I CB 0.135 38.034 38.000 -0.168 0.000 3.294 32 I HN -0.212 nan 8.210 nan 0.000 0.933 33 Y N -0.122 120.097 120.300 -0.135 0.000 2.423 33 Y HA 0.310 4.860 4.550 0.000 0.000 0.257 33 Y C 1.935 177.766 175.900 -0.114 0.000 1.087 33 Y CA 0.212 58.157 58.100 -0.259 0.000 1.258 33 Y CB 1.373 39.445 38.460 -0.647 0.000 1.237 33 Y HN 0.283 nan 8.280 nan 0.000 0.517 34 G N 1.611 110.457 108.800 0.077 0.000 2.779 34 G HA2 -0.446 3.514 3.960 0.000 0.000 0.230 34 G HA3 -0.446 3.514 3.960 0.000 0.000 0.230 34 G C 0.482 175.342 174.900 -0.065 0.000 1.243 34 G CA 0.613 45.707 45.100 -0.011 0.000 0.769 34 G HN 0.266 nan 8.290 nan 0.000 0.516 35 K N 1.451 121.884 120.400 0.056 0.000 2.569 35 K HA 0.265 4.585 4.320 0.000 0.000 0.280 35 K C -0.478 176.152 176.600 0.050 0.000 0.984 35 K CA 0.196 56.550 56.287 0.112 0.000 1.064 35 K CB -0.367 32.190 32.500 0.095 0.000 0.866 35 K HN 0.160 nan 8.250 nan 0.000 0.492 36 F N 5.311 125.251 119.950 -0.017 0.000 2.410 36 F HA 0.381 4.908 4.527 0.000 0.000 0.349 36 F C -0.047 175.731 175.800 -0.036 0.000 1.117 36 F CA -0.682 57.288 58.000 -0.050 0.000 1.104 36 F CB 0.670 39.545 39.000 -0.209 0.000 1.122 36 F HN 0.266 nan 8.300 nan 0.000 0.483 37 I N 3.395 124.067 120.570 0.169 0.000 2.404 37 I HA 0.245 4.415 4.170 0.000 0.000 0.293 37 I C -0.045 176.212 176.117 0.234 0.000 0.992 37 I CA -0.941 60.455 61.300 0.161 0.000 1.149 37 I CB 1.575 39.649 38.000 0.122 0.000 1.315 37 I HN 0.385 nan 8.210 nan 0.000 0.446 38 K N 6.217 126.775 120.400 0.265 0.000 2.278 38 K HA 0.282 4.602 4.320 0.000 0.000 0.289 38 K C -0.265 176.424 176.600 0.148 0.000 1.080 38 K CA -0.328 56.142 56.287 0.305 0.000 0.934 38 K CB 0.262 32.943 32.500 0.302 0.000 1.093 38 K HN 0.457 nan 8.250 nan 0.000 0.459 39 R N 1.341 121.909 120.500 0.113 0.000 2.549 39 R HA 0.411 4.751 4.340 0.000 0.000 0.267 39 R C -0.502 175.805 176.300 0.011 0.000 1.045 39 R CA -0.080 56.050 56.100 0.049 0.000 1.115 39 R CB 1.489 31.808 30.300 0.033 0.000 1.121 39 R HN 0.571 nan 8.270 nan 0.000 0.543 40 T N -0.191 114.357 114.554 -0.010 0.000 2.903 40 T HA 0.585 4.935 4.350 0.000 0.000 0.299 40 T C -1.046 173.622 174.700 -0.054 0.000 1.093 40 T CA -0.811 61.266 62.100 -0.038 0.000 1.002 40 T CB 2.074 70.920 68.868 -0.036 0.000 1.127 40 T HN 0.463 nan 8.240 nan 0.000 0.488 41 T N 2.112 116.615 114.554 -0.085 0.000 2.886 41 T HA 0.464 4.814 4.350 0.000 0.000 0.292 41 T C -0.744 173.872 174.700 -0.140 0.000 1.012 41 T CA -0.879 61.159 62.100 -0.103 0.000 0.982 41 T CB 1.637 70.431 68.868 -0.123 0.000 1.018 41 T HN 0.361 nan 8.240 nan 0.000 0.451 42 K N 2.762 123.082 120.400 -0.133 0.000 2.292 42 K HA 0.496 4.816 4.320 0.000 0.000 0.270 42 K C -1.049 175.404 176.600 -0.245 0.000 1.062 42 K CA -0.668 55.505 56.287 -0.190 0.000 0.916 42 K CB 0.610 33.010 32.500 -0.167 0.000 1.166 42 K HN 0.248 nan 8.250 nan 0.000 0.458 43 L N 2.547 123.586 121.223 -0.307 0.000 2.334 43 L HA 0.309 4.649 4.340 0.000 0.000 0.272 43 L C -0.381 176.305 176.870 -0.307 0.000 1.020 43 L CA -0.578 54.092 54.840 -0.284 0.000 0.812 43 L CB 1.210 42.987 42.059 -0.469 0.000 1.264 43 L HN 0.498 nan 8.230 nan 0.000 0.439 44 H N 0.981 120.024 119.070 -0.045 0.000 2.680 44 H HA 0.452 5.008 4.556 0.000 0.000 0.260 44 H C -0.379 175.001 175.328 0.086 0.000 1.328 44 H CA -0.602 55.458 56.048 0.021 0.000 1.269 44 H CB 0.346 30.130 29.762 0.036 0.000 1.446 44 H HN 0.207 nan 8.280 nan 0.000 0.527 45 V N 1.397 121.396 119.914 0.142 0.000 3.133 45 V HA 0.020 4.140 4.120 0.000 0.000 0.305 45 V C 0.422 176.646 176.094 0.216 0.000 1.084 45 V CA -0.379 62.036 62.300 0.193 0.000 1.089 45 V CB 0.676 32.573 31.823 0.124 0.000 1.073 45 V HN 0.721 nan 8.190 nan 0.000 0.477 46 H N 1.632 120.769 119.070 0.111 0.000 2.504 46 H HA 0.470 5.026 4.556 0.000 0.000 0.322 46 H C -0.935 174.428 175.328 0.058 0.000 1.055 46 H CA -0.779 55.316 56.048 0.078 0.000 1.231 46 H CB 1.070 30.875 29.762 0.071 0.000 1.417 46 H HN 0.649 nan 8.280 nan 0.000 0.472 47 D N 4.114 124.292 120.400 -0.370 0.000 2.517 47 D HA 0.058 4.698 4.640 0.000 0.000 0.301 47 D C 0.873 176.922 176.300 -0.418 0.000 1.202 47 D CA -0.271 53.539 54.000 -0.315 0.000 0.910 47 D CB 0.262 40.989 40.800 -0.122 0.000 1.021 47 D HN 0.699 nan 8.370 nan 0.000 0.499 48 E N 1.121 120.886 120.200 -0.724 0.000 2.284 48 E HA -0.218 4.132 4.350 0.000 0.000 0.200 48 E C 0.290 176.810 176.600 -0.132 0.000 1.008 48 E CA 0.990 57.174 56.400 -0.360 0.000 0.829 48 E CB 0.343 29.959 29.700 -0.139 0.000 0.744 48 E HN 0.441 nan 8.360 nan 0.000 0.491 49 N N -0.247 118.380 118.700 -0.123 0.000 2.282 49 N HA 0.013 4.753 4.740 0.000 0.000 0.185 49 N C -0.282 175.197 175.510 -0.051 0.000 1.099 49 N CA 0.400 53.413 53.050 -0.061 0.000 0.878 49 N CB 0.363 38.823 38.487 -0.046 0.000 0.993 49 N HN 0.120 nan 8.380 nan 0.000 0.481 50 N N 0.273 118.933 118.700 -0.066 0.000 2.753 50 N HA -0.245 4.495 4.740 0.000 0.000 0.251 50 N C 0.639 176.130 175.510 -0.032 0.000 1.097 50 N CA 1.045 54.069 53.050 -0.043 0.000 0.786 50 N CB -1.064 37.408 38.487 -0.026 0.000 1.137 50 N HN 0.597 nan 8.380 nan 0.000 0.566 51 E N -0.687 119.492 120.200 -0.035 0.000 2.130 51 E HA -0.212 4.138 4.350 0.000 0.000 0.196 51 E C 0.610 177.198 176.600 -0.020 0.000 0.998 51 E CA 1.446 57.832 56.400 -0.024 0.000 0.806 51 E CB -0.387 29.298 29.700 -0.024 0.000 0.738 51 E HN 0.626 nan 8.360 nan 0.000 0.459 52 C N 0.810 120.096 119.300 -0.023 0.000 2.365 52 C HA 0.840 5.300 4.460 0.000 0.000 0.351 52 C C 0.840 175.820 174.990 -0.017 0.000 1.240 52 C CA -0.509 58.499 59.018 -0.018 0.000 2.062 52 C CB 0.805 28.536 27.740 -0.016 0.000 2.387 52 C HN 0.348 nan 8.230 nan 0.000 0.537 53 G N 1.076 109.868 108.800 -0.014 0.000 2.938 53 G HA2 0.612 4.572 3.960 0.000 0.000 0.258 53 G HA3 0.612 4.572 3.960 0.000 0.000 0.258 53 G C -0.756 174.135 174.900 -0.015 0.000 1.356 53 G CA -1.002 44.090 45.100 -0.013 0.000 1.052 53 G HN 1.068 nan 8.290 nan 0.000 0.550 54 I N -0.202 120.360 120.570 -0.014 0.000 2.575 54 I HA 0.401 4.571 4.170 0.000 0.000 0.285 54 I C 1.430 177.537 176.117 -0.016 0.000 1.085 54 I CA 1.481 62.772 61.300 -0.016 0.000 1.403 54 I CB 1.000 38.992 38.000 -0.014 0.000 1.409 54 I HN 1.091 nan 8.210 nan 0.000 0.557 55 G N 4.651 113.440 108.800 -0.020 0.000 2.284 55 G HA2 -0.288 3.672 3.960 0.000 0.000 0.247 55 G HA3 -0.288 3.672 3.960 0.000 0.000 0.247 55 G C -0.031 174.858 174.900 -0.018 0.000 1.012 55 G CA 0.260 45.349 45.100 -0.018 0.000 0.618 55 G HN 0.686 nan 8.290 nan 0.000 0.521 56 D N 0.765 121.155 120.400 -0.017 0.000 2.450 56 D HA 0.406 5.046 4.640 0.000 0.000 0.247 56 D C 0.631 176.920 176.300 -0.018 0.000 1.162 56 D CA 0.001 53.991 54.000 -0.016 0.000 0.879 56 D CB 1.516 42.308 40.800 -0.014 0.000 1.163 56 D HN 0.206 nan 8.370 nan 0.000 0.472 57 V N 4.048 123.952 119.914 -0.017 0.000 2.364 57 V HA 0.136 4.256 4.120 0.000 0.000 0.252 57 V C 0.596 176.682 176.094 -0.014 0.000 1.075 57 V CA -0.318 61.971 62.300 -0.019 0.000 1.033 57 V CB -0.122 31.690 31.823 -0.018 0.000 1.116 57 V HN 0.384 nan 8.190 nan 0.000 0.488 58 V N 2.170 122.075 119.914 -0.014 0.000 3.193 58 V HA 0.766 4.886 4.120 0.000 0.000 0.320 58 V C -0.327 175.769 176.094 0.003 0.000 1.112 58 V CA -0.829 61.468 62.300 -0.004 0.000 1.026 58 V CB 2.112 33.933 31.823 -0.002 0.000 1.128 58 V HN 0.777 nan 8.190 nan 0.000 0.452 59 E N 1.347 121.558 120.200 0.019 0.000 2.272 59 E HA 0.607 4.957 4.350 0.000 0.000 0.269 59 E C -1.477 175.166 176.600 0.071 0.000 0.877 59 E CA -0.812 55.611 56.400 0.038 0.000 0.755 59 E CB 2.262 31.982 29.700 0.033 0.000 1.192 59 E HN 0.913 nan 8.360 nan 0.000 0.422 60 I N 0.102 120.747 120.570 0.124 0.000 3.457 60 I HA 0.711 4.881 4.170 0.000 0.000 0.307 60 I C -1.365 174.927 176.117 0.292 0.000 1.138 60 I CA -1.150 60.268 61.300 0.197 0.000 0.974 60 I CB 1.278 39.429 38.000 0.252 0.000 1.324 60 I HN 0.687 nan 8.210 nan 0.000 0.485 61 R N 0.248 120.918 120.500 0.283 0.000 2.739 61 R HA 0.570 4.910 4.340 0.000 0.000 0.271 61 R C -1.010 175.059 176.300 -0.385 0.000 1.010 61 R CA -0.774 55.361 56.100 0.058 0.000 0.897 61 R CB 0.788 31.064 30.300 -0.040 0.000 1.236 61 R HN 0.727 nan 8.270 nan 0.000 0.466 62 E N 0.907 120.360 120.200 -1.246 0.000 2.331 62 E HA 0.461 4.811 4.350 0.000 0.000 0.272 62 E C -0.567 175.620 176.600 -0.689 0.000 1.036 62 E CA -0.494 54.894 56.400 -1.686 0.000 0.864 62 E CB 0.860 29.464 29.700 -1.826 0.000 1.035 62 E HN 0.808 nan 8.360 nan 0.000 0.408 63 C N 2.423 121.426 119.300 -0.495 0.000 3.251 63 C HA 0.551 5.011 4.460 0.000 0.000 0.376 63 C C -0.208 174.683 174.990 -0.165 0.000 1.791 63 C CA -1.102 57.770 59.018 -0.245 0.000 1.163 63 C CB 0.314 27.966 27.740 -0.147 0.000 2.128 63 C HN 1.023 nan 8.230 nan 0.000 0.429 64 R N 2.129 122.567 120.500 -0.103 0.000 2.583 64 R HA 0.230 4.570 4.340 0.000 0.000 0.274 64 R C -1.982 174.284 176.300 -0.056 0.000 0.998 64 R CA -0.140 55.917 56.100 -0.071 0.000 1.081 64 R CB 0.359 30.625 30.300 -0.056 0.000 0.940 64 R HN 0.669 nan 8.270 nan 0.000 0.413 65 P HA -0.030 nan 4.420 nan 0.000 0.263 65 P C 0.356 177.633 177.300 -0.038 0.000 1.345 65 P CA 0.314 63.402 63.100 -0.021 0.000 1.119 65 P CB 0.187 31.879 31.700 -0.013 0.000 1.363 66 L N 1.739 122.932 121.223 -0.051 0.000 2.189 66 L HA -0.128 4.212 4.340 0.000 0.000 0.214 66 L C 1.454 178.272 176.870 -0.086 0.000 1.097 66 L CA 1.555 56.332 54.840 -0.106 0.000 0.764 66 L CB -0.668 41.278 42.059 -0.187 0.000 0.900 66 L HN 0.510 nan 8.230 nan 0.000 0.436 67 S N -1.944 113.726 115.700 -0.050 0.000 2.688 67 S HA 0.192 4.662 4.470 0.000 0.000 0.269 67 S C -0.910 173.670 174.600 -0.033 0.000 1.060 67 S CA -1.138 57.037 58.200 -0.042 0.000 0.844 67 S CB 0.595 63.767 63.200 -0.045 0.000 1.095 67 S HN 0.106 nan 8.310 nan 0.000 0.466 68 K N 1.745 122.122 120.400 -0.039 0.000 2.586 68 K HA 0.080 4.400 4.320 0.000 0.000 0.280 68 K C 0.499 177.049 176.600 -0.083 0.000 0.972 68 K CA 1.531 57.789 56.287 -0.049 0.000 1.040 68 K CB -0.479 31.991 32.500 -0.050 0.000 0.870 68 K HN 1.753 nan 8.250 nan 0.000 0.497 69 T N 0.622 115.118 114.554 -0.096 0.000 3.549 69 T HA -0.252 4.098 4.350 0.000 0.000 0.398 69 T C -0.406 174.202 174.700 -0.154 0.000 0.766 69 T CA 1.472 63.457 62.100 -0.191 0.000 2.007 69 T CB -1.227 67.386 68.868 -0.423 0.000 1.727 69 T HN 0.849 nan 8.240 nan 0.000 0.693 70 K N -0.473 119.938 120.400 0.019 0.000 2.530 70 K HA 0.406 4.726 4.320 0.000 0.000 0.328 70 K C -0.459 176.225 176.600 0.140 0.000 1.266 70 K CA -0.154 56.203 56.287 0.116 0.000 1.084 70 K CB 0.731 33.271 32.500 0.067 0.000 1.379 70 K HN 0.116 nan 8.250 nan 0.000 0.491 71 S N 3.560 119.423 115.700 0.272 0.000 3.025 71 S HA 0.327 4.797 4.470 0.000 0.000 0.251 71 S C -1.773 172.912 174.600 0.142 0.000 0.954 71 S CA -0.470 57.836 58.200 0.178 0.000 1.092 71 S CB 0.199 63.475 63.200 0.127 0.000 1.079 71 S HN 0.494 nan 8.310 nan 0.000 0.543 72 W N 0.882 122.215 121.300 0.054 0.000 3.097 72 W HA 0.511 5.171 4.660 0.000 0.000 0.335 72 W C -0.474 176.094 176.519 0.080 0.000 1.114 72 W CA -0.441 56.937 57.345 0.055 0.000 1.231 72 W CB 1.358 30.847 29.460 0.049 0.000 1.388 72 W HN -0.104 nan 8.180 nan 0.000 0.485 73 T N 4.619 119.313 114.554 0.234 0.000 2.829 73 T HA 0.345 4.695 4.350 0.000 0.000 0.280 73 T C -0.515 174.276 174.700 0.152 0.000 0.999 73 T CA -0.699 61.518 62.100 0.195 0.000 0.983 73 T CB 1.176 70.134 68.868 0.151 0.000 0.968 73 T HN 0.365 nan 8.240 nan 0.000 0.446 74 L N 5.218 126.507 121.223 0.110 0.000 2.490 74 L HA 0.155 4.495 4.340 0.000 0.000 0.274 74 L C 1.194 178.095 176.870 0.053 0.000 1.201 74 L CA 0.485 55.368 54.840 0.072 0.000 0.869 74 L CB 0.622 42.697 42.059 0.028 0.000 1.123 74 L HN 0.694 nan 8.230 nan 0.000 0.484 75 V N 3.213 123.158 119.914 0.051 0.000 2.788 75 V HA 0.340 4.460 4.120 0.000 0.000 0.241 75 V C 0.520 176.627 176.094 0.022 0.000 1.083 75 V CA 0.600 62.921 62.300 0.035 0.000 1.103 75 V CB -0.060 31.786 31.823 0.040 0.000 0.800 75 V HN 1.024 nan 8.190 nan 0.000 0.476 76 R N -0.727 119.785 120.500 0.020 0.000 2.833 76 R HA 0.552 4.892 4.340 0.000 0.000 0.259 76 R C -1.945 174.360 176.300 0.008 0.000 1.047 76 R CA -0.496 55.611 56.100 0.011 0.000 0.916 76 R CB 1.243 31.549 30.300 0.009 0.000 1.259 76 R HN -0.009 nan 8.270 nan 0.000 0.482 77 V N 2.874 122.789 119.914 0.002 0.000 2.649 77 V HA 0.197 4.317 4.120 0.000 0.000 0.292 77 V C 0.823 176.916 176.094 -0.001 0.000 1.055 77 V CA -0.379 61.921 62.300 -0.001 0.000 1.023 77 V CB 1.507 33.327 31.823 -0.005 0.000 0.992 77 V HN 0.693 nan 8.190 nan 0.000 0.480 78 V N 1.576 121.488 119.914 -0.003 0.000 3.528 78 V HA 0.348 4.468 4.120 0.000 0.000 0.294 78 V C 0.150 176.241 176.094 -0.006 0.000 1.404 78 V CA 0.209 62.507 62.300 -0.004 0.000 1.065 78 V CB -0.181 31.639 31.823 -0.005 0.000 0.904 78 V HN 0.985 nan 8.190 nan 0.000 0.435 79 E N 0.969 121.165 120.200 -0.007 0.000 2.748 79 E HA 0.274 4.625 4.350 0.000 0.000 0.320 79 E C -0.808 175.787 176.600 -0.009 0.000 0.996 79 E CA -0.641 55.754 56.400 -0.008 0.000 0.835 79 E CB 0.866 30.560 29.700 -0.010 0.000 1.265 79 E HN 0.112 nan 8.360 nan 0.000 0.420 80 K N 3.299 123.694 120.400 -0.008 0.000 3.165 80 K HA 0.738 5.058 4.320 0.000 0.000 0.270 80 K C 0.179 176.774 176.600 -0.009 0.000 1.111 80 K CA 0.132 56.414 56.287 -0.008 0.000 1.216 80 K CB -0.436 32.059 32.500 -0.007 0.000 1.229 80 K HN 0.864 nan 8.250 nan 0.000 0.435 81 A N -0.652 122.162 122.820 -0.010 0.000 2.592 81 A HA -0.173 4.147 4.320 0.000 0.000 0.681 81 A C 0.107 177.686 177.584 -0.008 0.000 0.230 81 A CA -0.005 52.026 52.037 -0.010 0.000 0.108 81 A CB -0.846 18.148 19.000 -0.011 0.000 3.942 81 A HN 0.694 nan 8.150 nan 0.000 0.546 82 V N 3.398 123.307 119.914 -0.008 0.000 2.399 82 V HA 0.362 4.482 4.120 0.000 0.000 0.245 82 V C 0.502 176.592 176.094 -0.006 0.000 1.089 82 V CA 0.726 63.022 62.300 -0.006 0.000 1.196 82 V CB -1.229 30.590 31.823 -0.006 0.000 1.221 82 V HN 0.863 nan 8.190 nan 0.000 0.482 83 L N 0.000 121.220 121.223 -0.005 0.000 2.949 83 L HA 0.000 4.340 4.340 0.000 0.000 0.249 83 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 83 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 83 L HN 0.000 nan 8.230 nan 0.000 0.502