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 3i21_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 I N 1.287 121.867 120.570 0.015 0.000 3.079 4 I HA 0.249 4.419 4.170 0.000 0.000 0.295 4 I C 0.861 176.999 176.117 0.036 0.000 1.094 4 I CA -0.864 60.446 61.300 0.016 0.000 1.295 4 I CB 0.660 38.660 38.000 -0.001 0.000 1.443 4 I HN 0.653 nan 8.210 nan 0.000 0.607 5 R N 1.571 122.098 120.500 0.046 0.000 2.489 5 R HA -0.122 4.218 4.340 0.000 0.000 0.287 5 R C -0.264 176.099 176.300 0.105 0.000 0.902 5 R CA 0.606 56.755 56.100 0.082 0.000 1.136 5 R CB 0.053 30.422 30.300 0.116 0.000 0.872 5 R HN 0.622 nan 8.270 nan 0.000 0.421 6 T N 6.011 120.619 114.554 0.091 0.000 2.756 6 T HA 0.330 4.680 4.350 0.000 0.000 0.290 6 T C -0.536 174.215 174.700 0.085 0.000 0.985 6 T CA -0.854 61.297 62.100 0.085 0.000 0.955 6 T CB 0.420 69.321 68.868 0.054 0.000 0.930 6 T HN 0.279 nan 8.240 nan 0.000 0.451 7 L N 4.970 126.253 121.223 0.100 0.000 2.272 7 L HA 0.473 4.813 4.340 0.000 0.000 0.289 7 L C 0.172 177.053 176.870 0.019 0.000 1.032 7 L CA -0.515 54.355 54.840 0.051 0.000 0.810 7 L CB 1.291 43.370 42.059 0.034 0.000 1.205 7 L HN 0.722 nan 8.230 nan 0.000 0.422 8 Q N 1.985 121.785 119.800 -0.001 0.000 2.430 8 Q HA 0.615 4.955 4.340 0.000 0.000 0.245 8 Q C -0.092 175.891 176.000 -0.029 0.000 1.021 8 Q CA -0.111 55.688 55.803 -0.007 0.000 0.867 8 Q CB 1.519 30.257 28.738 -0.000 0.000 1.210 8 Q HN 0.810 nan 8.270 nan 0.000 0.487 9 G N 2.051 110.830 108.800 -0.035 0.000 2.730 9 G HA2 0.657 4.617 3.960 0.000 0.000 0.289 9 G HA3 0.657 4.617 3.960 0.000 0.000 0.289 9 G C -1.533 173.342 174.900 -0.042 0.000 1.341 9 G CA -0.840 44.227 45.100 -0.053 0.000 0.932 9 G HN 0.489 nan 8.290 nan 0.000 0.481 10 R N 0.277 120.747 120.500 -0.049 0.000 2.534 10 R HA 0.546 4.886 4.340 0.000 0.000 0.301 10 R C -0.596 175.675 176.300 -0.048 0.000 0.961 10 R CA -0.508 55.568 56.100 -0.040 0.000 0.871 10 R CB 1.820 32.099 30.300 -0.036 0.000 1.170 10 R HN 0.359 nan 8.270 nan 0.000 0.446 11 V N 4.273 124.163 119.914 -0.039 0.000 2.740 11 V HA 0.070 4.190 4.120 0.000 0.000 0.303 11 V C 0.742 176.809 176.094 -0.044 0.000 1.054 11 V CA -0.090 62.184 62.300 -0.043 0.000 1.106 11 V CB 1.308 33.112 31.823 -0.032 0.000 0.957 11 V HN 0.730 nan 8.190 nan 0.000 0.486 12 V N 2.536 122.418 119.914 -0.053 0.000 3.432 12 V HA 0.328 4.448 4.120 0.000 0.000 0.290 12 V C 0.447 176.513 176.094 -0.047 0.000 1.591 12 V CA 0.833 63.103 62.300 -0.049 0.000 1.069 12 V CB 1.047 32.836 31.823 -0.057 0.000 0.892 12 V HN 0.934 nan 8.190 nan 0.000 0.436 13 S N 0.360 116.028 115.700 -0.052 0.000 2.756 13 S HA 0.537 5.007 4.470 0.000 0.000 0.303 13 S C -1.193 173.391 174.600 -0.028 0.000 1.135 13 S CA -0.350 57.825 58.200 -0.043 0.000 1.066 13 S CB 1.486 64.648 63.200 -0.063 0.000 1.008 13 S HN 0.290 nan 8.310 nan 0.000 0.482 14 D N 3.407 123.797 120.400 -0.017 0.000 2.749 14 D HA 0.449 5.089 4.640 0.000 0.000 0.338 14 D C 0.390 176.688 176.300 -0.004 0.000 1.236 14 D CA -0.296 53.697 54.000 -0.011 0.000 0.845 14 D CB 0.436 41.228 40.800 -0.013 0.000 1.080 14 D HN 0.414 nan 8.370 nan 0.000 0.497 15 K N -0.063 120.340 120.400 0.004 0.000 2.606 15 K HA 0.265 4.585 4.320 0.000 0.000 0.199 15 K C 0.767 177.379 176.600 0.020 0.000 1.403 15 K CA 0.191 56.484 56.287 0.010 0.000 1.011 15 K CB 0.002 32.509 32.500 0.012 0.000 1.623 15 K HN 0.252 nan 8.250 nan 0.000 0.512 16 M N 3.055 122.675 119.600 0.032 0.000 2.251 16 M HA 0.009 4.489 4.480 0.000 0.000 0.343 16 M C 0.144 176.470 176.300 0.043 0.000 1.245 16 M CA 0.630 55.959 55.300 0.048 0.000 1.061 16 M CB 0.238 32.885 32.600 0.078 0.000 1.723 16 M HN -0.065 nan 8.290 nan 0.000 0.449 17 E N 4.053 124.279 120.200 0.045 0.000 2.493 17 E HA -0.036 4.314 4.350 0.000 0.000 0.255 17 E C 0.040 176.670 176.600 0.049 0.000 0.999 17 E CA 0.328 56.751 56.400 0.038 0.000 0.934 17 E CB 0.119 29.844 29.700 0.041 0.000 0.940 17 E HN 0.530 nan 8.360 nan 0.000 0.473 18 K N 0.236 120.636 120.400 -0.001 0.000 3.209 18 K HA -0.185 4.135 4.320 0.000 0.000 0.289 18 K C -0.512 176.032 176.600 -0.094 0.000 1.191 18 K CA 1.010 57.243 56.287 -0.089 0.000 0.851 18 K CB -1.559 30.909 32.500 -0.053 0.000 1.242 18 K HN 0.674 nan 8.250 nan 0.000 0.480 19 S N -0.556 115.153 115.700 0.015 0.000 2.537 19 S HA 0.808 5.278 4.470 0.000 0.000 0.271 19 S C -0.582 174.049 174.600 0.053 0.000 1.148 19 S CA -1.034 57.213 58.200 0.079 0.000 0.868 19 S CB 2.510 65.827 63.200 0.195 0.000 1.115 19 S HN 0.311 nan 8.310 nan 0.000 0.461 20 I N -1.509 119.089 120.570 0.047 0.000 3.343 20 I HA 0.837 5.007 4.170 0.000 0.000 0.315 20 I C -1.517 174.569 176.117 -0.051 0.000 1.153 20 I CA -1.348 59.952 61.300 -0.001 0.000 0.952 20 I CB 1.241 39.232 38.000 -0.016 0.000 1.287 20 I HN 0.545 nan 8.210 nan 0.000 0.472 21 V N 2.443 122.287 119.914 -0.117 0.000 2.409 21 V HA 0.508 4.628 4.120 0.000 0.000 0.291 21 V C -0.415 175.585 176.094 -0.157 0.000 1.020 21 V CA -0.542 61.621 62.300 -0.227 0.000 0.848 21 V CB 1.817 33.447 31.823 -0.323 0.000 0.990 21 V HN 0.516 nan 8.190 nan 0.000 0.430 22 V N 5.276 125.093 119.914 -0.160 0.000 2.380 22 V HA 0.610 4.730 4.120 0.000 0.000 0.286 22 V C 0.457 176.458 176.094 -0.155 0.000 1.015 22 V CA -0.646 61.577 62.300 -0.127 0.000 0.834 22 V CB 1.649 33.417 31.823 -0.093 0.000 1.009 22 V HN 0.957 nan 8.190 nan 0.000 0.428 23 A N 5.958 128.700 122.820 -0.131 0.000 2.425 23 A HA 0.747 5.067 4.320 0.000 0.000 0.249 23 A C -0.524 176.988 177.584 -0.120 0.000 1.084 23 A CA 0.057 52.017 52.037 -0.127 0.000 0.781 23 A CB 0.075 19.015 19.000 -0.100 0.000 1.019 23 A HN 0.704 nan 8.150 nan 0.000 0.490 24 I N 2.418 122.911 120.570 -0.130 0.000 2.466 24 I HA 0.230 4.400 4.170 0.000 0.000 0.279 24 I C 0.189 176.253 176.117 -0.089 0.000 1.033 24 I CA 0.087 61.321 61.300 -0.109 0.000 1.123 24 I CB 1.396 39.315 38.000 -0.134 0.000 1.237 24 I HN 0.799 nan 8.210 nan 0.000 0.460 25 E N 6.004 126.159 120.200 -0.076 0.000 2.816 25 E HA 0.647 4.997 4.350 0.000 0.000 0.260 25 E C 0.143 176.704 176.600 -0.065 0.000 1.414 25 E CA -0.521 55.831 56.400 -0.081 0.000 1.074 25 E CB 0.706 30.351 29.700 -0.092 0.000 1.123 25 E HN 0.589 nan 8.360 nan 0.000 0.664 26 R N -1.275 119.170 120.500 -0.092 0.000 3.123 26 R HA 0.416 4.756 4.340 0.000 0.000 0.268 26 R C -1.631 174.603 176.300 -0.109 0.000 0.962 26 R CA -0.872 55.208 56.100 -0.034 0.000 0.826 26 R CB 0.501 30.803 30.300 0.003 0.000 1.532 26 R HN 0.374 nan 8.270 nan 0.000 0.445 27 F N 0.440 120.385 119.950 -0.008 0.000 2.617 27 F HA 0.512 5.039 4.527 0.000 0.000 0.325 27 F C -0.953 174.916 175.800 0.115 0.000 1.179 27 F CA -0.648 57.364 58.000 0.020 0.000 0.965 27 F CB 2.512 41.426 39.000 -0.144 0.000 1.232 27 F HN 0.320 nan 8.300 nan 0.000 0.461 28 V N 5.714 125.853 119.914 0.375 0.000 2.407 28 V HA 0.435 4.555 4.120 0.000 0.000 0.291 28 V C -0.490 175.840 176.094 0.393 0.000 1.018 28 V CA -0.904 61.587 62.300 0.319 0.000 0.842 28 V CB 1.312 33.219 31.823 0.140 0.000 0.996 28 V HN 0.599 nan 8.190 nan 0.000 0.426 29 K N 6.550 127.183 120.400 0.388 0.000 2.160 29 K HA 0.009 4.329 4.320 0.000 0.000 0.263 29 K C 0.401 177.039 176.600 0.064 0.000 1.120 29 K CA 0.454 56.759 56.287 0.030 0.000 1.115 29 K CB -0.730 31.722 32.500 -0.080 0.000 0.971 29 K HN 0.835 nan 8.250 nan 0.000 0.400 30 H N 5.029 124.112 119.070 0.022 0.000 3.193 30 H HA -0.084 4.473 4.556 0.000 0.000 0.306 30 H C -1.631 173.713 175.328 0.026 0.000 0.960 30 H CA -0.650 55.435 56.048 0.062 0.000 1.375 30 H CB 0.781 30.615 29.762 0.120 0.000 1.321 30 H HN 0.518 nan 8.280 nan 0.000 0.578 31 P HA -0.191 nan 4.420 nan 0.000 0.214 31 P C 1.132 178.476 177.300 0.073 0.000 1.172 31 P CA 2.284 65.367 63.100 -0.028 0.000 0.925 31 P CB 0.003 31.623 31.700 -0.133 0.000 0.793 32 I N -6.992 113.680 120.570 0.170 0.000 3.637 32 I HA 0.343 4.513 4.170 0.000 0.000 0.342 32 I C -0.046 175.718 176.117 -0.589 0.000 1.545 32 I CA -0.031 61.156 61.300 -0.189 0.000 1.126 32 I CB -0.158 37.640 38.000 -0.336 0.000 1.375 32 I HN -0.030 nan 8.210 nan 0.000 0.467 33 Y N 0.878 121.220 120.300 0.071 0.000 2.580 33 Y HA 0.311 4.861 4.550 0.000 0.000 0.290 33 Y C 1.766 177.625 175.900 -0.068 0.000 0.981 33 Y CA 0.018 58.061 58.100 -0.095 0.000 1.120 33 Y CB 0.706 38.969 38.460 -0.329 0.000 1.415 33 Y HN 0.292 nan 8.280 nan 0.000 0.588 34 G N 2.214 111.072 108.800 0.097 0.000 2.366 34 G HA2 -0.289 3.671 3.960 0.000 0.000 0.299 34 G HA3 -0.289 3.671 3.960 0.000 0.000 0.299 34 G C -0.108 174.723 174.900 -0.114 0.000 1.020 34 G CA 0.640 45.716 45.100 -0.039 0.000 1.026 34 G HN 0.155 nan 8.290 nan 0.000 0.512 35 K N -0.538 119.840 120.400 -0.036 0.000 2.259 35 K HA 0.607 4.927 4.320 0.000 0.000 0.252 35 K C -0.649 175.973 176.600 0.038 0.000 0.936 35 K CA -1.063 55.200 56.287 -0.040 0.000 0.810 35 K CB 0.788 33.299 32.500 0.017 0.000 1.143 35 K HN -0.066 nan 8.250 nan 0.000 0.427 36 F N 4.952 125.025 119.950 0.206 0.000 2.421 36 F HA 0.318 4.845 4.527 0.000 0.000 0.358 36 F C 0.666 176.711 175.800 0.408 0.000 1.115 36 F CA -0.667 57.553 58.000 0.366 0.000 1.160 36 F CB 0.247 39.433 39.000 0.311 0.000 1.123 36 F HN 0.278 nan 8.300 nan 0.000 0.508 37 I N 0.974 121.815 120.570 0.451 0.000 2.785 37 I HA 0.552 4.722 4.170 0.000 0.000 0.302 37 I C -0.606 175.315 176.117 -0.328 0.000 1.069 37 I CA -1.297 60.029 61.300 0.043 0.000 1.045 37 I CB 1.928 39.978 38.000 0.085 0.000 1.236 37 I HN 0.114 nan 8.210 nan 0.000 0.429 38 K N 3.473 123.599 120.400 -0.456 0.000 2.270 38 K HA 0.422 4.742 4.320 0.000 0.000 0.276 38 K C -0.334 176.137 176.600 -0.215 0.000 1.023 38 K CA -0.400 55.608 56.287 -0.466 0.000 0.955 38 K CB 1.138 33.419 32.500 -0.364 0.000 0.975 38 K HN 0.557 nan 8.250 nan 0.000 0.471 39 R N -0.172 120.225 120.500 -0.172 0.000 2.944 39 R HA 0.511 4.851 4.340 0.000 0.000 0.233 39 R C -0.525 175.718 176.300 -0.095 0.000 1.346 39 R CA -0.478 55.565 56.100 -0.096 0.000 1.082 39 R CB 1.190 31.455 30.300 -0.059 0.000 1.434 39 R HN 0.826 nan 8.270 nan 0.000 0.510 40 T N -2.675 111.835 114.554 -0.073 0.000 2.923 40 T HA 0.611 4.961 4.350 0.000 0.000 0.311 40 T C -1.050 173.606 174.700 -0.072 0.000 1.183 40 T CA -0.825 61.230 62.100 -0.076 0.000 1.020 40 T CB 1.873 70.699 68.868 -0.071 0.000 1.165 40 T HN 0.341 nan 8.240 nan 0.000 0.482 41 T N 2.352 116.851 114.554 -0.091 0.000 3.008 41 T HA 0.386 4.736 4.350 0.000 0.000 0.328 41 T C -0.533 174.086 174.700 -0.136 0.000 1.020 41 T CA -0.894 61.144 62.100 -0.104 0.000 1.043 41 T CB 0.613 69.409 68.868 -0.120 0.000 1.010 41 T HN 0.604 nan 8.240 nan 0.000 0.466 42 K N 3.062 123.396 120.400 -0.109 0.000 2.316 42 K HA 0.497 4.817 4.320 0.000 0.000 0.289 42 K C -0.743 175.771 176.600 -0.144 0.000 1.070 42 K CA -0.626 55.583 56.287 -0.131 0.000 0.928 42 K CB 0.536 32.979 32.500 -0.096 0.000 1.039 42 K HN 0.216 nan 8.250 nan 0.000 0.480 43 L N 2.557 123.647 121.223 -0.222 0.000 2.341 43 L HA 0.321 4.661 4.340 0.000 0.000 0.267 43 L C -0.603 176.146 176.870 -0.203 0.000 1.009 43 L CA -0.709 54.008 54.840 -0.206 0.000 0.819 43 L CB 1.474 43.266 42.059 -0.446 0.000 1.323 43 L HN 0.516 nan 8.230 nan 0.000 0.425 44 H N 0.782 119.847 119.070 -0.009 0.000 2.690 44 H HA 0.569 5.125 4.556 0.000 0.000 0.280 44 H C -0.506 174.905 175.328 0.138 0.000 1.138 44 H CA -0.428 55.656 56.048 0.060 0.000 1.241 44 H CB 0.792 30.596 29.762 0.071 0.000 1.394 44 H HN 0.214 nan 8.280 nan 0.000 0.489 45 V N 2.187 122.205 119.914 0.174 0.000 2.973 45 V HA 0.240 4.360 4.120 0.000 0.000 0.314 45 V C -0.085 176.143 176.094 0.223 0.000 1.066 45 V CA -0.757 61.673 62.300 0.217 0.000 1.021 45 V CB 1.517 33.421 31.823 0.136 0.000 1.076 45 V HN 0.773 nan 8.190 nan 0.000 0.462 46 H N 1.829 120.966 119.070 0.113 0.000 2.589 46 H HA 0.640 5.196 4.556 0.000 0.000 0.351 46 H C -1.634 173.729 175.328 0.059 0.000 1.074 46 H CA -0.784 55.311 56.048 0.078 0.000 1.203 46 H CB 1.490 31.296 29.762 0.074 0.000 1.558 46 H HN 0.789 nan 8.280 nan 0.000 0.522 47 D N 4.173 124.294 120.400 -0.464 0.000 2.336 47 D HA 0.104 4.744 4.640 0.000 0.000 0.248 47 D C 0.279 176.342 176.300 -0.395 0.000 1.326 47 D CA -0.666 53.136 54.000 -0.331 0.000 0.973 47 D CB 1.263 41.988 40.800 -0.126 0.000 1.255 47 D HN 0.515 nan 8.370 nan 0.000 0.558 48 E N 1.577 121.546 120.200 -0.385 0.000 2.110 48 E HA -0.162 4.188 4.350 0.000 0.000 0.193 48 E C 1.023 177.569 176.600 -0.091 0.000 0.988 48 E CA 0.671 56.967 56.400 -0.174 0.000 0.804 48 E CB -0.044 29.639 29.700 -0.028 0.000 0.745 48 E HN 0.603 nan 8.360 nan 0.000 0.458 49 N N 1.131 119.787 118.700 -0.073 0.000 2.133 49 N HA -0.203 4.537 4.740 0.000 0.000 0.193 49 N C 0.103 175.586 175.510 -0.046 0.000 1.012 49 N CA 0.820 53.844 53.050 -0.043 0.000 0.871 49 N CB -0.115 38.353 38.487 -0.031 0.000 1.011 49 N HN 0.113 nan 8.380 nan 0.000 0.435 50 N N 0.043 118.701 118.700 -0.069 0.000 2.741 50 N HA -0.159 4.581 4.740 0.000 0.000 0.250 50 N C 0.213 175.702 175.510 -0.035 0.000 1.115 50 N CA 0.907 53.924 53.050 -0.055 0.000 0.724 50 N CB -0.798 37.663 38.487 -0.043 0.000 1.090 50 N HN 0.538 nan 8.380 nan 0.000 0.558 51 E N 0.102 120.283 120.200 -0.032 0.000 2.015 51 E HA -0.131 4.219 4.350 0.000 0.000 0.191 51 E C 1.912 178.500 176.600 -0.020 0.000 0.991 51 E CA 1.231 57.619 56.400 -0.021 0.000 0.802 51 E CB -0.927 28.764 29.700 -0.016 0.000 0.759 51 E HN 0.671 nan 8.360 nan 0.000 0.447 52 C N 0.206 119.492 119.300 -0.023 0.000 0.169 52 C HA -0.104 4.357 4.460 0.000 0.000 0.017 52 C C 1.427 176.407 174.990 -0.016 0.000 0.171 52 C CA 0.329 59.335 59.018 -0.020 0.000 0.499 52 C CB -1.905 25.821 27.740 -0.024 0.000 3.212 52 C HN 1.131 nan 8.230 nan 0.000 1.118 53 G N 0.206 108.997 108.800 -0.016 0.000 3.439 53 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 53 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 53 G C -0.724 174.166 174.900 -0.016 0.000 1.075 53 G CA -0.003 45.088 45.100 -0.014 0.000 0.926 53 G HN 2.275 nan 8.290 nan 0.000 0.485 54 I N 2.325 122.886 120.570 -0.016 0.000 2.710 54 I HA 0.413 4.583 4.170 0.000 0.000 0.286 54 I C 1.488 177.594 176.117 -0.018 0.000 1.181 54 I CA 1.995 63.284 61.300 -0.019 0.000 1.430 54 I CB 0.703 38.692 38.000 -0.017 0.000 1.367 54 I HN 2.350 nan 8.210 nan 0.000 0.577 55 G N 5.030 113.818 108.800 -0.021 0.000 2.284 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.230 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.230 55 G C 0.102 174.991 174.900 -0.018 0.000 1.021 55 G CA 0.150 45.238 45.100 -0.020 0.000 0.619 55 G HN 0.684 nan 8.290 nan 0.000 0.510 56 D N 0.212 120.602 120.400 -0.017 0.000 2.346 56 D HA 0.429 5.069 4.640 0.000 0.000 0.236 56 D C 0.540 176.830 176.300 -0.016 0.000 1.259 56 D CA 0.264 54.256 54.000 -0.014 0.000 0.898 56 D CB 1.117 41.909 40.800 -0.012 0.000 1.178 56 D HN 0.303 nan 8.370 nan 0.000 0.457 57 V N 0.868 120.774 119.914 -0.013 0.000 2.448 57 V HA 0.437 4.557 4.120 0.000 0.000 0.295 57 V C 0.327 176.416 176.094 -0.008 0.000 1.025 57 V CA -0.592 61.700 62.300 -0.013 0.000 0.859 57 V CB 1.570 33.387 31.823 -0.011 0.000 0.988 57 V HN 0.446 nan 8.190 nan 0.000 0.431 58 V N 2.156 122.065 119.914 -0.008 0.000 3.164 58 V HA 0.922 5.042 4.120 0.000 0.000 0.313 58 V C -0.883 175.217 176.094 0.011 0.000 1.188 58 V CA -0.989 61.312 62.300 0.002 0.000 1.058 58 V CB 2.224 34.048 31.823 0.003 0.000 1.110 58 V HN 0.842 nan 8.190 nan 0.000 0.453 59 E N 1.960 122.176 120.200 0.027 0.000 2.255 59 E HA 0.601 4.951 4.350 0.000 0.000 0.256 59 E C -0.985 175.661 176.600 0.076 0.000 0.887 59 E CA -0.629 55.798 56.400 0.045 0.000 0.782 59 E CB 1.339 31.063 29.700 0.039 0.000 1.214 59 E HN 1.014 nan 8.360 nan 0.000 0.417 60 I N 1.594 122.234 120.570 0.116 0.000 2.693 60 I HA 0.704 4.874 4.170 0.000 0.000 0.303 60 I C -0.846 175.451 176.117 0.301 0.000 1.025 60 I CA -1.097 60.323 61.300 0.201 0.000 1.086 60 I CB 1.732 39.876 38.000 0.239 0.000 1.268 60 I HN 0.688 nan 8.210 nan 0.000 0.440 61 R N 2.726 123.385 120.500 0.266 0.000 2.670 61 R HA 0.476 4.816 4.340 0.000 0.000 0.289 61 R C -0.707 175.530 176.300 -0.104 0.000 0.965 61 R CA -0.726 55.468 56.100 0.157 0.000 0.899 61 R CB 1.920 32.248 30.300 0.047 0.000 1.173 61 R HN 0.757 nan 8.270 nan 0.000 0.456 62 E N 3.130 122.966 120.200 -0.606 0.000 2.059 62 E HA 0.051 4.401 4.350 0.000 0.000 0.262 62 E C -0.212 176.023 176.600 -0.609 0.000 1.230 62 E CA -0.544 55.068 56.400 -1.313 0.000 0.951 62 E CB 0.180 29.068 29.700 -1.353 0.000 1.038 62 E HN 0.675 nan 8.360 nan 0.000 0.425 63 C N 3.085 122.103 119.300 -0.470 0.000 2.451 63 C HA 0.613 5.073 4.460 0.000 0.000 0.391 63 C C 0.552 175.407 174.990 -0.224 0.000 1.286 63 C CA -1.225 57.646 59.018 -0.246 0.000 1.935 63 C CB 0.760 28.424 27.740 -0.127 0.000 2.188 63 C HN 0.937 nan 8.230 nan 0.000 0.523 64 R N 1.959 122.374 120.500 -0.143 0.000 2.638 64 R HA 0.205 4.545 4.340 0.000 0.000 0.268 64 R C -2.113 174.122 176.300 -0.109 0.000 1.006 64 R CA -0.161 55.871 56.100 -0.114 0.000 1.088 64 R CB -0.014 30.238 30.300 -0.082 0.000 0.950 64 R HN 0.668 nan 8.270 nan 0.000 0.419 65 P HA -0.093 nan 4.420 nan 0.000 0.256 65 P C -0.044 177.211 177.300 -0.076 0.000 1.173 65 P CA 0.594 63.652 63.100 -0.070 0.000 0.768 65 P CB 0.368 32.038 31.700 -0.051 0.000 0.758 66 L N 2.146 123.318 121.223 -0.084 0.000 2.307 66 L HA 0.018 4.358 4.340 0.000 0.000 0.211 66 L C 1.445 178.257 176.870 -0.096 0.000 1.099 66 L CA 0.784 55.543 54.840 -0.135 0.000 0.816 66 L CB -0.320 41.599 42.059 -0.232 0.000 0.952 66 L HN 0.555 nan 8.230 nan 0.000 0.455 67 S N -1.908 113.760 115.700 -0.053 0.000 2.721 67 S HA 0.093 4.563 4.470 0.000 0.000 0.283 67 S C -0.920 173.664 174.600 -0.027 0.000 1.220 67 S CA -1.006 57.172 58.200 -0.037 0.000 1.138 67 S CB 0.918 64.098 63.200 -0.032 0.000 1.284 67 S HN 0.013 nan 8.310 nan 0.000 0.459 68 K N 2.102 122.483 120.400 -0.032 0.000 2.382 68 K HA 0.333 4.653 4.320 0.000 0.000 0.286 68 K C 0.744 177.300 176.600 -0.074 0.000 1.062 68 K CA 1.029 57.291 56.287 -0.043 0.000 1.000 68 K CB -0.777 31.696 32.500 -0.044 0.000 0.954 68 K HN 1.550 nan 8.250 nan 0.000 0.470 69 T N 0.436 114.956 114.554 -0.057 0.000 5.888 69 T HA -0.198 4.152 4.350 0.000 0.000 0.275 69 T C -0.382 174.315 174.700 -0.005 0.000 2.123 69 T CA 1.399 63.450 62.100 -0.082 0.000 3.523 69 T CB -1.732 66.970 68.868 -0.277 0.000 1.240 69 T HN 0.758 nan 8.240 nan 0.000 1.133 70 K N 0.656 121.085 120.400 0.047 0.000 2.530 70 K HA 0.569 4.890 4.320 0.000 0.000 0.230 70 K C 0.057 176.726 176.600 0.115 0.000 1.002 70 K CA -0.262 56.105 56.287 0.134 0.000 1.014 70 K CB 1.173 33.728 32.500 0.092 0.000 1.286 70 K HN 0.196 nan 8.250 nan 0.000 0.480 71 S N 1.517 117.342 115.700 0.208 0.000 2.663 71 S HA 0.190 4.660 4.470 0.000 0.000 0.243 71 S C -0.906 173.556 174.600 -0.230 0.000 1.009 71 S CA -0.542 57.647 58.200 -0.018 0.000 0.988 71 S CB 0.185 63.335 63.200 -0.083 0.000 0.896 71 S HN 0.427 nan 8.310 nan 0.000 0.502 72 W N 0.434 121.765 121.300 0.052 0.000 2.819 72 W HA 0.665 5.325 4.660 0.000 0.000 0.337 72 W C 0.017 176.588 176.519 0.086 0.000 1.077 72 W CA -0.482 56.898 57.345 0.059 0.000 1.226 72 W CB 1.370 30.864 29.460 0.057 0.000 1.419 72 W HN -0.217 nan 8.180 nan 0.000 0.502 73 T N 2.705 117.420 114.554 0.268 0.000 2.906 73 T HA 0.540 4.890 4.350 0.000 0.000 0.295 73 T C -1.561 173.240 174.700 0.168 0.000 1.061 73 T CA -0.640 61.589 62.100 0.214 0.000 1.000 73 T CB 0.962 69.931 68.868 0.170 0.000 1.103 73 T HN 0.275 nan 8.240 nan 0.000 0.486 74 L N 5.028 126.321 121.223 0.117 0.000 2.331 74 L HA 0.508 4.848 4.340 0.000 0.000 0.278 74 L C 0.721 177.627 176.870 0.059 0.000 1.106 74 L CA 0.420 55.305 54.840 0.076 0.000 0.824 74 L CB 1.104 43.184 42.059 0.035 0.000 1.142 74 L HN 0.561 nan 8.230 nan 0.000 0.443 75 V N 1.929 121.876 119.914 0.055 0.000 3.398 75 V HA 0.502 4.622 4.120 0.000 0.000 0.298 75 V C 0.010 176.123 176.094 0.031 0.000 1.496 75 V CA 0.145 62.471 62.300 0.043 0.000 1.044 75 V CB -0.802 31.050 31.823 0.048 0.000 0.880 75 V HN 0.916 nan 8.190 nan 0.000 0.443 76 R N -1.028 119.489 120.500 0.028 0.000 3.321 76 R HA 0.597 4.937 4.340 0.000 0.000 0.271 76 R C -2.200 174.110 176.300 0.017 0.000 0.994 76 R CA -0.576 55.536 56.100 0.020 0.000 0.920 76 R CB 1.068 31.380 30.300 0.019 0.000 1.271 76 R HN -0.080 nan 8.270 nan 0.000 0.531 77 V N 1.149 121.069 119.914 0.010 0.000 3.177 77 V HA 0.728 4.848 4.120 0.000 0.000 0.319 77 V C 0.339 176.436 176.094 0.006 0.000 1.125 77 V CA -0.388 61.916 62.300 0.006 0.000 1.029 77 V CB 1.611 33.435 31.823 0.002 0.000 1.119 77 V HN 0.717 nan 8.190 nan 0.000 0.452 78 V N -0.508 119.408 119.914 0.003 0.000 6.997 78 V HA 0.311 4.431 4.120 0.000 0.000 0.248 78 V C -0.545 175.548 176.094 -0.001 0.000 1.621 78 V CA -0.817 61.484 62.300 0.002 0.000 0.743 78 V CB 0.315 32.140 31.823 0.003 0.000 1.826 78 V HN 0.801 nan 8.190 nan 0.000 0.339 79 E N 2.198 122.397 120.200 -0.002 0.000 2.175 79 E HA 0.017 4.367 4.350 0.000 0.000 0.247 79 E C 0.929 177.526 176.600 -0.005 0.000 1.259 79 E CA 0.042 56.441 56.400 -0.003 0.000 0.969 79 E CB -0.017 29.681 29.700 -0.003 0.000 1.051 79 E HN 0.561 nan 8.360 nan 0.000 0.448 80 K N 3.165 123.562 120.400 -0.004 0.000 2.002 80 K HA -0.012 4.308 4.320 0.000 0.000 0.209 80 K C 0.890 177.486 176.600 -0.007 0.000 1.048 80 K CA 0.607 56.890 56.287 -0.006 0.000 0.930 80 K CB -0.475 32.022 32.500 -0.005 0.000 0.714 80 K HN 0.422 nan 8.250 nan 0.000 0.438 81 A N 0.298 123.115 122.820 -0.006 0.000 6.131 81 A HA 0.003 4.323 4.320 0.000 0.000 0.421 81 A C 0.014 177.594 177.584 -0.007 0.000 1.585 81 A CA 0.430 52.463 52.037 -0.006 0.000 0.641 81 A CB -1.122 17.874 19.000 -0.007 0.000 2.282 81 A HN 0.846 nan 8.150 nan 0.000 0.449 82 V N 0.000 119.910 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556