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 1vs7_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 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N -0.500 120.069 120.570 -0.002 0.000 4.216 4 I HA 0.610 4.780 4.170 0.000 0.000 0.234 4 I C -0.750 175.374 176.117 0.012 0.000 1.279 4 I CA -0.618 60.679 61.300 -0.005 0.000 1.321 4 I CB 0.512 38.510 38.000 -0.004 0.000 1.449 4 I HN 0.193 nan 8.210 nan 0.000 0.506 5 R N -0.046 120.470 120.500 0.026 0.000 2.512 5 R HA 0.394 4.734 4.340 0.000 0.000 0.291 5 R C -1.414 174.936 176.300 0.083 0.000 1.097 5 R CA -0.463 55.675 56.100 0.063 0.000 0.940 5 R CB 1.859 32.216 30.300 0.095 0.000 1.198 5 R HN 0.677 nan 8.270 nan 0.000 0.429 6 T N 4.291 118.889 114.554 0.072 0.000 3.579 6 T HA 0.237 4.587 4.350 0.000 0.000 0.328 6 T C 0.264 175.014 174.700 0.083 0.000 1.481 6 T CA -0.239 61.902 62.100 0.069 0.000 1.144 6 T CB -0.129 68.766 68.868 0.045 0.000 1.205 6 T HN 0.077 nan 8.240 nan 0.000 0.812 7 L N 4.735 126.031 121.223 0.122 0.000 2.257 7 L HA 0.412 4.752 4.340 0.000 0.000 0.290 7 L C 0.555 177.474 176.870 0.081 0.000 1.044 7 L CA -0.209 54.701 54.840 0.116 0.000 0.810 7 L CB 0.896 43.071 42.059 0.194 0.000 1.193 7 L HN 0.650 nan 8.230 nan 0.000 0.425 8 Q N 2.375 122.203 119.800 0.047 0.000 2.359 8 Q HA 0.915 5.255 4.340 0.000 0.000 0.275 8 Q C -0.351 175.655 176.000 0.010 0.000 1.082 8 Q CA -0.850 54.971 55.803 0.030 0.000 0.849 8 Q CB 3.141 31.895 28.738 0.027 0.000 1.377 8 Q HN 0.608 nan 8.270 nan 0.000 0.452 9 G N 0.273 109.073 108.800 0.001 0.000 2.510 9 G HA2 0.403 4.363 3.960 0.000 0.000 0.277 9 G HA3 0.403 4.363 3.960 0.000 0.000 0.277 9 G C -1.838 173.054 174.900 -0.013 0.000 1.223 9 G CA -0.887 44.207 45.100 -0.011 0.000 0.887 9 G HN 0.544 nan 8.290 nan 0.000 0.485 10 R N -0.364 120.121 120.500 -0.024 0.000 2.494 10 R HA 0.633 4.973 4.340 0.000 0.000 0.305 10 R C -0.869 175.409 176.300 -0.037 0.000 0.959 10 R CA -0.529 55.556 56.100 -0.024 0.000 0.864 10 R CB 1.755 32.042 30.300 -0.020 0.000 1.159 10 R HN 0.385 nan 8.270 nan 0.000 0.446 11 V N 6.205 126.098 119.914 -0.035 0.000 2.162 11 V HA 0.082 4.202 4.120 0.000 0.000 0.255 11 V C 1.106 177.171 176.094 -0.048 0.000 1.304 11 V CA -0.162 62.109 62.300 -0.047 0.000 1.198 11 V CB 0.737 32.536 31.823 -0.039 0.000 1.333 11 V HN 0.736 nan 8.190 nan 0.000 0.493 12 V N 3.200 123.080 119.914 -0.056 0.000 3.241 12 V HA 0.033 4.153 4.120 0.000 0.000 0.269 12 V C 1.069 177.129 176.094 -0.057 0.000 1.151 12 V CA 1.498 63.768 62.300 -0.050 0.000 1.158 12 V CB 0.442 32.236 31.823 -0.048 0.000 0.764 12 V HN 0.720 nan 8.190 nan 0.000 0.508 13 S N 0.057 115.712 115.700 -0.075 0.000 2.594 13 S HA 0.427 4.897 4.470 0.000 0.000 0.296 13 S C -0.786 173.773 174.600 -0.068 0.000 1.124 13 S CA -0.624 57.528 58.200 -0.079 0.000 1.011 13 S CB 1.417 64.541 63.200 -0.126 0.000 1.016 13 S HN 0.485 nan 8.310 nan 0.000 0.485 14 D N 3.397 123.767 120.400 -0.049 0.000 3.118 14 D HA 0.262 4.902 4.640 0.000 0.000 0.286 14 D C 0.031 176.313 176.300 -0.030 0.000 1.255 14 D CA -0.148 53.828 54.000 -0.040 0.000 0.748 14 D CB 0.629 41.409 40.800 -0.034 0.000 1.332 14 D HN 0.461 nan 8.370 nan 0.000 0.575 15 K N 0.042 120.426 120.400 -0.028 0.000 2.548 15 K HA 0.318 4.639 4.320 0.000 0.000 0.209 15 K C 0.519 177.114 176.600 -0.009 0.000 1.420 15 K CA 0.347 56.624 56.287 -0.016 0.000 0.985 15 K CB 0.502 32.994 32.500 -0.013 0.000 1.249 15 K HN 0.181 nan 8.250 nan 0.000 0.557 16 M N 2.461 122.055 119.600 -0.009 0.000 2.217 16 M HA 0.136 4.616 4.480 0.000 0.000 0.354 16 M C -0.406 175.897 176.300 0.006 0.000 1.225 16 M CA 0.144 55.449 55.300 0.008 0.000 1.137 16 M CB 0.934 33.548 32.600 0.023 0.000 1.576 16 M HN 0.016 nan 8.290 nan 0.000 0.461 17 E N 3.436 123.646 120.200 0.016 0.000 2.415 17 E HA -0.037 4.313 4.350 0.000 0.000 0.260 17 E C 0.139 176.747 176.600 0.014 0.000 1.016 17 E CA 0.335 56.742 56.400 0.012 0.000 0.924 17 E CB 0.281 29.994 29.700 0.022 0.000 0.961 17 E HN 0.554 nan 8.360 nan 0.000 0.459 18 K N 0.296 120.677 120.400 -0.031 0.000 3.580 18 K HA -0.200 4.120 4.320 0.000 0.000 0.288 18 K C -0.161 176.383 176.600 -0.094 0.000 1.160 18 K CA 1.162 57.380 56.287 -0.114 0.000 1.053 18 K CB -1.029 31.444 32.500 -0.045 0.000 1.362 18 K HN 0.368 nan 8.250 nan 0.000 0.436 19 S N 0.382 116.086 115.700 0.006 0.000 2.508 19 S HA 0.622 5.092 4.470 0.000 0.000 0.284 19 S C -0.386 174.206 174.600 -0.014 0.000 1.192 19 S CA -0.619 57.607 58.200 0.043 0.000 1.070 19 S CB 1.448 64.703 63.200 0.092 0.000 1.004 19 S HN 0.203 nan 8.310 nan 0.000 0.493 20 I N 2.385 122.938 120.570 -0.028 0.000 2.607 20 I HA 0.319 4.489 4.170 0.000 0.000 0.290 20 I C -0.975 175.055 176.117 -0.145 0.000 1.129 20 I CA -0.385 60.869 61.300 -0.077 0.000 1.042 20 I CB 2.155 40.123 38.000 -0.053 0.000 1.242 20 I HN 0.356 nan 8.210 nan 0.000 0.421 21 V N 6.790 126.568 119.914 -0.228 0.000 2.383 21 V HA 0.514 4.634 4.120 0.000 0.000 0.275 21 V C -0.237 175.753 176.094 -0.174 0.000 1.036 21 V CA -0.660 61.445 62.300 -0.326 0.000 0.889 21 V CB 1.380 32.938 31.823 -0.442 0.000 0.985 21 V HN 0.401 nan 8.190 nan 0.000 0.459 22 V N 3.973 123.801 119.914 -0.144 0.000 2.513 22 V HA 0.802 4.922 4.120 0.000 0.000 0.299 22 V C 0.360 176.389 176.094 -0.107 0.000 1.035 22 V CA -0.590 61.647 62.300 -0.105 0.000 0.889 22 V CB 1.872 33.643 31.823 -0.087 0.000 0.988 22 V HN 0.960 nan 8.190 nan 0.000 0.440 23 A N 5.263 128.036 122.820 -0.079 0.000 2.304 23 A HA 0.899 5.219 4.320 0.000 0.000 0.323 23 A C -0.976 176.574 177.584 -0.057 0.000 1.195 23 A CA -0.352 51.645 52.037 -0.067 0.000 0.826 23 A CB 0.490 19.462 19.000 -0.047 0.000 1.184 23 A HN 0.658 nan 8.150 nan 0.000 0.496 24 I N 2.551 123.085 120.570 -0.061 0.000 2.439 24 I HA 0.233 4.403 4.170 0.000 0.000 0.283 24 I C 0.449 176.557 176.117 -0.014 0.000 1.023 24 I CA -0.221 61.055 61.300 -0.040 0.000 1.100 24 I CB 1.766 39.727 38.000 -0.064 0.000 1.238 24 I HN 0.867 nan 8.210 nan 0.000 0.445 25 E N 7.320 127.528 120.200 0.013 0.000 2.376 25 E HA 0.698 5.048 4.350 0.000 0.000 0.254 25 E C -0.518 176.125 176.600 0.072 0.000 1.213 25 E CA -0.899 55.521 56.400 0.033 0.000 0.945 25 E CB 1.280 31.006 29.700 0.042 0.000 1.057 25 E HN 0.594 nan 8.360 nan 0.000 0.479 26 R N -0.034 120.527 120.500 0.101 0.000 2.725 26 R HA 0.258 4.598 4.340 0.000 0.000 0.254 26 R C -1.618 174.816 176.300 0.223 0.000 1.076 26 R CA -0.800 55.405 56.100 0.174 0.000 0.940 26 R CB 0.119 30.485 30.300 0.110 0.000 1.260 26 R HN 0.393 nan 8.270 nan 0.000 0.466 27 F N 1.097 121.093 119.950 0.077 0.000 2.399 27 F HA 0.602 5.129 4.527 0.000 0.000 0.313 27 F C 0.597 176.481 175.800 0.140 0.000 1.202 27 F CA 0.027 58.109 58.000 0.136 0.000 1.192 27 F CB 1.430 40.535 39.000 0.174 0.000 1.256 27 F HN 0.348 nan 8.300 nan 0.000 0.558 28 V N 2.909 123.014 119.914 0.319 0.000 2.850 28 V HA 0.149 4.269 4.120 0.000 0.000 0.276 28 V C -1.057 175.005 176.094 -0.054 0.000 1.467 28 V CA -1.097 61.281 62.300 0.131 0.000 0.926 28 V CB 1.310 33.155 31.823 0.036 0.000 1.131 28 V HN 0.717 nan 8.190 nan 0.000 0.453 29 K N 5.098 125.330 120.400 -0.279 0.000 2.368 29 K HA 0.215 4.535 4.320 0.000 0.000 0.282 29 K C -0.160 176.288 176.600 -0.253 0.000 1.035 29 K CA -0.382 55.527 56.287 -0.630 0.000 0.973 29 K CB 0.348 32.391 32.500 -0.763 0.000 0.957 29 K HN 0.919 nan 8.250 nan 0.000 0.474 30 H N 5.951 124.879 119.070 -0.236 0.000 2.848 30 H HA 0.037 4.593 4.556 0.000 0.000 0.341 30 H C -1.627 173.615 175.328 -0.143 0.000 1.060 30 H CA -1.428 54.547 56.048 -0.122 0.000 1.444 30 H CB 1.346 31.105 29.762 -0.003 0.000 1.446 30 H HN 0.442 nan 8.280 nan 0.000 0.583 31 P HA -0.073 nan 4.420 nan 0.000 0.231 31 P C 0.999 178.307 177.300 0.013 0.000 1.158 31 P CA 1.109 64.184 63.100 -0.042 0.000 0.763 31 P CB 0.641 32.265 31.700 -0.126 0.000 0.805 32 I N -4.149 116.483 120.570 0.104 0.000 4.461 32 I HA 0.155 4.325 4.170 0.000 0.000 0.364 32 I C 0.339 176.319 176.117 -0.229 0.000 1.246 32 I CA -0.142 61.067 61.300 -0.151 0.000 1.230 32 I CB 0.579 38.388 38.000 -0.320 0.000 1.929 32 I HN -0.272 nan 8.210 nan 0.000 0.660 33 Y N -0.123 120.112 120.300 -0.108 0.000 2.499 33 Y HA 0.301 4.851 4.550 0.000 0.000 0.253 33 Y C 1.781 177.628 175.900 -0.089 0.000 1.105 33 Y CA 0.083 58.046 58.100 -0.230 0.000 1.240 33 Y CB 1.206 39.310 38.460 -0.594 0.000 1.289 33 Y HN 0.183 nan 8.280 nan 0.000 0.534 34 G N 2.310 111.165 108.800 0.091 0.000 2.402 34 G HA2 -0.376 3.584 3.960 0.000 0.000 0.300 34 G HA3 -0.376 3.584 3.960 0.000 0.000 0.300 34 G C 0.042 174.928 174.900 -0.023 0.000 0.987 34 G CA 0.912 45.998 45.100 -0.024 0.000 0.881 34 G HN 0.218 nan 8.290 nan 0.000 0.512 35 K N 0.397 120.822 120.400 0.042 0.000 2.357 35 K HA 0.549 4.870 4.320 0.000 0.000 0.251 35 K C 0.189 176.842 176.600 0.088 0.000 1.069 35 K CA -1.396 54.951 56.287 0.100 0.000 0.994 35 K CB -0.404 32.147 32.500 0.084 0.000 1.411 35 K HN 0.047 nan 8.250 nan 0.000 0.450 36 F N 6.143 126.150 119.950 0.095 0.000 2.506 36 F HA -0.013 4.514 4.527 0.000 0.000 0.387 36 F C 0.947 176.684 175.800 -0.104 0.000 1.053 36 F CA 0.136 58.174 58.000 0.064 0.000 1.083 36 F CB -0.428 38.697 39.000 0.209 0.000 1.010 36 F HN 0.380 nan 8.300 nan 0.000 0.551 37 I N 0.480 121.053 120.570 0.004 0.000 2.924 37 I HA 0.532 4.702 4.170 0.000 0.000 0.316 37 I C -0.206 175.790 176.117 -0.201 0.000 1.014 37 I CA -1.342 59.905 61.300 -0.089 0.000 1.106 37 I CB 1.697 39.696 38.000 -0.003 0.000 1.311 37 I HN 0.372 nan 8.210 nan 0.000 0.502 38 K N 2.383 122.663 120.400 -0.200 0.000 2.087 38 K HA 0.595 4.915 4.320 0.000 0.000 0.255 38 K C -0.825 175.729 176.600 -0.077 0.000 0.988 38 K CA -0.661 55.518 56.287 -0.179 0.000 0.915 38 K CB 1.203 33.609 32.500 -0.157 0.000 1.043 38 K HN 0.793 nan 8.250 nan 0.000 0.457 39 R N 1.228 121.703 120.500 -0.042 0.000 2.678 39 R HA 0.179 4.519 4.340 0.000 0.000 0.267 39 R C -1.783 174.511 176.300 -0.009 0.000 1.173 39 R CA -0.234 55.853 56.100 -0.021 0.000 1.061 39 R CB 1.879 32.169 30.300 -0.016 0.000 1.262 39 R HN 0.723 nan 8.270 nan 0.000 0.427 40 T N 2.745 117.291 114.554 -0.014 0.000 2.799 40 T HA 0.388 4.738 4.350 0.000 0.000 0.286 40 T C -0.492 174.193 174.700 -0.025 0.000 0.973 40 T CA -0.220 61.870 62.100 -0.016 0.000 1.035 40 T CB 1.473 70.330 68.868 -0.018 0.000 0.932 40 T HN 0.420 nan 8.240 nan 0.000 0.469 41 T N 4.943 119.475 114.554 -0.037 0.000 2.809 41 T HA 0.349 4.699 4.350 0.000 0.000 0.296 41 T C -0.034 174.615 174.700 -0.085 0.000 1.015 41 T CA -0.894 61.172 62.100 -0.056 0.000 0.954 41 T CB 0.691 69.521 68.868 -0.063 0.000 0.950 41 T HN 0.398 nan 8.240 nan 0.000 0.450 42 K N 2.933 123.292 120.400 -0.069 0.000 2.118 42 K HA 0.718 5.038 4.320 0.000 0.000 0.267 42 K C -0.969 175.580 176.600 -0.085 0.000 0.991 42 K CA -0.854 55.388 56.287 -0.075 0.000 0.916 42 K CB 1.042 33.521 32.500 -0.035 0.000 1.041 42 K HN 0.237 nan 8.250 nan 0.000 0.455 43 L N 1.340 122.490 121.223 -0.122 0.000 2.376 43 L HA 0.299 4.639 4.340 0.000 0.000 0.258 43 L C -0.896 175.981 176.870 0.012 0.000 1.013 43 L CA -0.771 53.995 54.840 -0.124 0.000 0.822 43 L CB 1.464 43.206 42.059 -0.527 0.000 1.388 43 L HN 0.504 nan 8.230 nan 0.000 0.413 44 H N 0.570 119.592 119.070 -0.080 0.000 2.746 44 H HA 0.541 5.097 4.556 0.000 0.000 0.269 44 H C -0.586 174.791 175.328 0.083 0.000 1.248 44 H CA -0.471 55.582 56.048 0.008 0.000 1.258 44 H CB 0.654 30.438 29.762 0.037 0.000 1.441 44 H HN 0.203 nan 8.280 nan 0.000 0.508 45 V N 2.705 122.699 119.914 0.133 0.000 2.686 45 V HA 0.075 4.195 4.120 0.000 0.000 0.295 45 V C 0.731 176.938 176.094 0.188 0.000 1.057 45 V CA -0.603 61.817 62.300 0.199 0.000 1.012 45 V CB 1.022 32.931 31.823 0.144 0.000 1.006 45 V HN 0.742 nan 8.190 nan 0.000 0.477 46 H N 2.692 121.835 119.070 0.122 0.000 2.581 46 H HA 0.486 5.042 4.556 0.000 0.000 0.369 46 H C -0.492 174.872 175.328 0.060 0.000 1.351 46 H CA 0.079 56.178 56.048 0.083 0.000 1.434 46 H CB 1.040 30.849 29.762 0.078 0.000 1.558 46 H HN 0.716 nan 8.280 nan 0.000 0.608 47 D N 0.882 120.774 120.400 -0.846 0.000 2.540 47 D HA -0.033 4.607 4.640 0.000 0.000 0.194 47 D C -0.212 175.757 176.300 -0.552 0.000 1.291 47 D CA -0.289 53.427 54.000 -0.472 0.000 1.158 47 D CB -0.320 40.359 40.800 -0.202 0.000 1.474 47 D HN 0.752 nan 8.370 nan 0.000 0.578 48 E N 1.276 121.193 120.200 -0.473 0.000 2.516 48 E HA -0.043 4.307 4.350 0.000 0.000 0.199 48 E C 0.385 176.942 176.600 -0.071 0.000 1.069 48 E CA 0.427 56.735 56.400 -0.153 0.000 0.876 48 E CB 0.345 30.109 29.700 0.107 0.000 0.843 48 E HN 0.263 nan 8.360 nan 0.000 0.530 49 N N 0.579 119.228 118.700 -0.084 0.000 2.273 49 N HA -0.001 4.739 4.740 0.000 0.000 0.192 49 N C -0.147 175.335 175.510 -0.047 0.000 1.132 49 N CA 0.140 53.163 53.050 -0.044 0.000 0.887 49 N CB 0.451 38.922 38.487 -0.026 0.000 1.048 49 N HN 0.113 nan 8.380 nan 0.000 0.490 50 N N 1.483 120.140 118.700 -0.072 0.000 2.732 50 N HA -0.228 4.512 4.740 0.000 0.000 0.250 50 N C 0.915 176.402 175.510 -0.039 0.000 1.097 50 N CA 1.214 54.230 53.050 -0.058 0.000 0.812 50 N CB -1.225 37.236 38.487 -0.043 0.000 1.148 50 N HN 0.650 nan 8.380 nan 0.000 0.572 51 E N -0.107 120.072 120.200 -0.034 0.000 2.065 51 E HA -0.221 4.129 4.350 0.000 0.000 0.201 51 E C 1.391 177.979 176.600 -0.020 0.000 1.016 51 E CA 1.541 57.928 56.400 -0.022 0.000 0.818 51 E CB -0.615 29.075 29.700 -0.016 0.000 0.749 51 E HN 0.684 nan 8.360 nan 0.000 0.453 52 C N 0.761 120.048 119.300 -0.022 0.000 2.656 52 C HA 0.718 5.178 4.460 0.000 0.000 0.391 52 C C 0.894 175.871 174.990 -0.022 0.000 1.300 52 C CA -0.226 58.781 59.018 -0.019 0.000 2.302 52 C CB 0.445 28.175 27.740 -0.017 0.000 2.655 52 C HN 0.444 nan 8.230 nan 0.000 0.656 53 G N 0.562 109.350 108.800 -0.019 0.000 2.949 53 G HA2 0.596 4.556 3.960 0.000 0.000 0.285 53 G HA3 0.596 4.556 3.960 0.000 0.000 0.285 53 G C -1.053 173.834 174.900 -0.022 0.000 1.395 53 G CA -1.002 44.086 45.100 -0.021 0.000 0.901 53 G HN 1.158 nan 8.290 nan 0.000 0.519 54 I N 0.099 120.655 120.570 -0.022 0.000 2.634 54 I HA 0.402 4.572 4.170 0.000 0.000 0.284 54 I C 1.390 177.496 176.117 -0.018 0.000 1.124 54 I CA 1.636 62.922 61.300 -0.023 0.000 1.417 54 I CB 1.026 39.013 38.000 -0.023 0.000 1.396 54 I HN 1.278 nan 8.210 nan 0.000 0.571 55 G N 5.111 113.900 108.800 -0.018 0.000 2.284 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.230 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.230 55 G C 0.366 175.260 174.900 -0.011 0.000 1.021 55 G CA 0.196 45.288 45.100 -0.013 0.000 0.619 55 G HN 0.670 nan 8.290 nan 0.000 0.510 56 D N -0.290 120.103 120.400 -0.012 0.000 2.169 56 D HA 0.401 5.041 4.640 0.000 0.000 0.253 56 D C 0.181 176.476 176.300 -0.008 0.000 1.257 56 D CA 1.057 55.051 54.000 -0.009 0.000 0.976 56 D CB 0.746 41.541 40.800 -0.010 0.000 1.195 56 D HN 0.320 nan 8.370 nan 0.000 0.534 57 V N 0.736 120.647 119.914 -0.005 0.000 2.624 57 V HA 0.216 4.336 4.120 0.000 0.000 0.294 57 V C -0.145 175.951 176.094 0.003 0.000 1.077 57 V CA -0.670 61.629 62.300 -0.002 0.000 0.905 57 V CB 1.761 33.584 31.823 0.001 0.000 1.025 57 V HN 0.436 nan 8.190 nan 0.000 0.440 58 V N 1.535 121.452 119.914 0.004 0.000 3.046 58 V HA 0.851 4.971 4.120 0.000 0.000 0.316 58 V C -0.612 175.497 176.094 0.025 0.000 1.104 58 V CA -0.739 61.569 62.300 0.014 0.000 1.006 58 V CB 2.245 34.076 31.823 0.013 0.000 1.058 58 V HN 0.928 nan 8.190 nan 0.000 0.440 59 E N 2.395 122.619 120.200 0.039 0.000 2.210 59 E HA 0.625 4.975 4.350 0.000 0.000 0.266 59 E C -1.211 175.442 176.600 0.089 0.000 0.883 59 E CA -0.851 55.585 56.400 0.059 0.000 0.761 59 E CB 1.988 31.719 29.700 0.052 0.000 1.156 59 E HN 0.926 nan 8.360 nan 0.000 0.412 60 I N 0.679 121.332 120.570 0.139 0.000 3.294 60 I HA 0.667 4.837 4.170 0.000 0.000 0.311 60 I C -1.087 175.200 176.117 0.282 0.000 1.111 60 I CA -1.276 60.149 61.300 0.208 0.000 0.976 60 I CB 1.391 39.553 38.000 0.271 0.000 1.260 60 I HN 0.807 nan 8.210 nan 0.000 0.474 61 R N 0.475 121.135 120.500 0.267 0.000 2.799 61 R HA 0.587 4.927 4.340 0.000 0.000 0.270 61 R C -0.817 175.331 176.300 -0.254 0.000 1.010 61 R CA -0.802 55.351 56.100 0.089 0.000 0.916 61 R CB 1.870 32.168 30.300 -0.003 0.000 1.228 61 R HN 0.744 nan 8.270 nan 0.000 0.469 62 E N 0.659 120.359 120.200 -0.834 0.000 2.374 62 E HA 0.351 4.702 4.350 0.000 0.000 0.260 62 E C -0.622 175.620 176.600 -0.598 0.000 1.101 62 E CA -0.186 55.409 56.400 -1.342 0.000 0.907 62 E CB 1.024 29.979 29.700 -1.242 0.000 1.014 62 E HN 0.761 nan 8.360 nan 0.000 0.427 63 C N 1.349 120.348 119.300 -0.502 0.000 3.253 63 C HA 0.465 4.925 4.460 0.000 0.000 0.362 63 C C -0.441 174.439 174.990 -0.182 0.000 1.487 63 C CA -1.120 57.747 59.018 -0.251 0.000 1.179 63 C CB 0.314 27.961 27.740 -0.156 0.000 1.660 63 C HN 1.019 nan 8.230 nan 0.000 0.438 64 R N 1.998 122.428 120.500 -0.117 0.000 2.583 64 R HA 0.254 4.594 4.340 0.000 0.000 0.274 64 R C -1.945 174.315 176.300 -0.065 0.000 0.998 64 R CA -0.146 55.905 56.100 -0.082 0.000 1.081 64 R CB 0.472 30.732 30.300 -0.067 0.000 0.940 64 R HN 0.676 nan 8.270 nan 0.000 0.413 65 P HA -0.015 nan 4.420 nan 0.000 0.263 65 P C -0.054 177.232 177.300 -0.024 0.000 1.276 65 P CA 0.160 63.252 63.100 -0.014 0.000 0.986 65 P CB 0.295 31.992 31.700 -0.005 0.000 1.105 66 L N 1.767 122.970 121.223 -0.033 0.000 2.549 66 L HA 0.044 4.384 4.340 0.000 0.000 0.229 66 L C 1.385 178.234 176.870 -0.035 0.000 1.158 66 L CA 1.255 56.052 54.840 -0.073 0.000 0.842 66 L CB -0.942 41.019 42.059 -0.164 0.000 0.952 66 L HN 0.432 nan 8.230 nan 0.000 0.452 67 S N -2.143 113.557 115.700 0.000 0.000 2.655 67 S HA 0.219 4.689 4.470 0.000 0.000 0.263 67 S C -1.215 173.395 174.600 0.017 0.000 1.091 67 S CA -1.029 57.178 58.200 0.012 0.000 0.865 67 S CB 0.431 63.649 63.200 0.030 0.000 1.146 67 S HN 0.068 nan 8.310 nan 0.000 0.482 68 K N 1.139 121.544 120.400 0.008 0.000 2.319 68 K HA 0.257 4.577 4.320 0.000 0.000 0.265 68 K C 0.937 177.521 176.600 -0.028 0.000 1.000 68 K CA 1.134 57.416 56.287 -0.008 0.000 0.943 68 K CB 0.138 32.629 32.500 -0.015 0.000 0.950 68 K HN 1.206 nan 8.250 nan 0.000 0.485 69 T N -0.805 113.718 114.554 -0.052 0.000 6.178 69 T HA -0.295 4.055 4.350 0.000 0.000 0.332 69 T C -0.179 174.483 174.700 -0.062 0.000 1.086 69 T CA 1.931 63.957 62.100 -0.124 0.000 2.223 69 T CB -1.264 67.412 68.868 -0.321 0.000 2.420 69 T HN 0.727 nan 8.240 nan 0.000 1.057 70 K N 0.604 121.035 120.400 0.052 0.000 2.579 70 K HA 0.550 4.870 4.320 0.000 0.000 0.250 70 K C 0.124 176.824 176.600 0.168 0.000 0.952 70 K CA -0.062 56.319 56.287 0.156 0.000 0.857 70 K CB 1.365 33.954 32.500 0.149 0.000 1.123 70 K HN 0.309 nan 8.250 nan 0.000 0.433 71 S N 2.124 118.000 115.700 0.294 0.000 3.078 71 S HA 0.263 4.733 4.470 0.000 0.000 0.248 71 S C -1.220 173.447 174.600 0.112 0.000 0.857 71 S CA -0.790 57.513 58.200 0.173 0.000 1.139 71 S CB -0.253 63.009 63.200 0.103 0.000 1.186 71 S HN 0.469 nan 8.310 nan 0.000 0.567 72 W N 1.934 123.269 121.300 0.059 0.000 2.998 72 W HA 0.660 5.320 4.660 0.000 0.000 0.335 72 W C -0.471 176.102 176.519 0.089 0.000 1.110 72 W CA -0.335 57.047 57.345 0.062 0.000 1.230 72 W CB 1.629 31.126 29.460 0.062 0.000 1.405 72 W HN 0.141 nan 8.180 nan 0.000 0.493 73 T N 1.398 116.102 114.554 0.249 0.000 2.885 73 T HA 0.553 4.903 4.350 0.000 0.000 0.285 73 T C -0.746 174.060 174.700 0.177 0.000 1.019 73 T CA -0.927 61.300 62.100 0.212 0.000 1.010 73 T CB 1.731 70.690 68.868 0.152 0.000 1.022 73 T HN 0.468 nan 8.240 nan 0.000 0.466 74 L N 4.273 125.578 121.223 0.138 0.000 2.380 74 L HA 0.311 4.651 4.340 0.000 0.000 0.273 74 L C 1.166 178.081 176.870 0.075 0.000 1.138 74 L CA -0.026 54.871 54.840 0.095 0.000 0.832 74 L CB 1.092 43.183 42.059 0.053 0.000 1.124 74 L HN 0.828 nan 8.230 nan 0.000 0.454 75 V N 3.333 123.288 119.914 0.068 0.000 2.672 75 V HA 0.315 4.435 4.120 0.000 0.000 0.242 75 V C 0.573 176.689 176.094 0.036 0.000 1.059 75 V CA 0.712 63.042 62.300 0.051 0.000 1.081 75 V CB -0.176 31.677 31.823 0.051 0.000 0.752 75 V HN 1.027 nan 8.190 nan 0.000 0.472 76 R N -1.105 119.415 120.500 0.034 0.000 2.824 76 R HA 0.527 4.867 4.340 0.000 0.000 0.267 76 R C -1.968 174.344 176.300 0.020 0.000 1.035 76 R CA -0.501 55.613 56.100 0.023 0.000 0.887 76 R CB 1.235 31.547 30.300 0.020 0.000 1.262 76 R HN -0.032 nan 8.270 nan 0.000 0.487 77 V N 3.122 123.044 119.914 0.013 0.000 2.488 77 V HA 0.111 4.231 4.120 0.000 0.000 0.277 77 V C 1.306 177.406 176.094 0.009 0.000 1.046 77 V CA -0.321 61.985 62.300 0.009 0.000 0.986 77 V CB 1.294 33.119 31.823 0.003 0.000 0.989 77 V HN 0.709 nan 8.190 nan 0.000 0.475 78 V N 3.123 123.043 119.914 0.010 0.000 2.379 78 V HA 0.073 4.193 4.120 0.000 0.000 0.243 78 V C 0.757 176.854 176.094 0.006 0.000 1.035 78 V CA 1.154 63.460 62.300 0.009 0.000 1.035 78 V CB -0.351 31.478 31.823 0.011 0.000 0.673 78 V HN 0.924 nan 8.190 nan 0.000 0.457 79 E N -0.034 120.168 120.200 0.004 0.000 2.275 79 E HA 0.359 4.709 4.350 0.000 0.000 0.270 79 E C -0.926 175.674 176.600 -0.000 0.000 0.882 79 E CA -0.756 55.645 56.400 0.002 0.000 0.758 79 E CB 1.626 31.327 29.700 0.001 0.000 1.195 79 E HN 0.229 nan 8.360 nan 0.000 0.419 80 K N 1.969 122.368 120.400 -0.001 0.000 3.233 80 K HA 0.417 4.737 4.320 0.000 0.000 0.283 80 K C 0.284 176.882 176.600 -0.004 0.000 1.209 80 K CA 0.107 56.392 56.287 -0.003 0.000 1.197 80 K CB -0.645 31.854 32.500 -0.002 0.000 1.431 80 K HN 0.670 nan 8.250 nan 0.000 0.326 81 A N -0.864 121.954 122.820 -0.004 0.000 6.484 81 A HA -0.189 4.131 4.320 0.000 0.000 0.261 81 A C -0.206 177.376 177.584 -0.004 0.000 2.084 81 A CA 0.384 52.418 52.037 -0.005 0.000 0.721 81 A CB -1.015 17.981 19.000 -0.007 0.000 1.059 81 A HN 0.713 nan 8.150 nan 0.000 0.382 82 V N 1.213 121.125 119.914 -0.004 0.000 2.384 82 V HA 0.644 4.764 4.120 0.000 0.000 0.287 82 V C -0.393 175.699 176.094 -0.004 0.000 1.020 82 V CA -0.740 61.558 62.300 -0.003 0.000 0.850 82 V CB 0.984 32.805 31.823 -0.003 0.000 0.987 82 V HN 1.018 nan 8.190 nan 0.000 0.436 83 L N 0.000 121.221 121.223 -0.003 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.003 0.000 0.000 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000