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 3i1z_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 0.000 176.605 176.600 0.008 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 I N 2.531 123.104 120.570 0.005 0.000 2.405 4 I HA 0.421 4.591 4.170 0.000 0.000 0.280 4 I C -0.205 175.925 176.117 0.021 0.000 1.027 4 I CA -0.071 61.228 61.300 -0.001 0.000 1.161 4 I CB 1.074 39.055 38.000 -0.032 0.000 1.300 4 I HN 0.656 nan 8.210 nan 0.000 0.463 5 R N 2.296 122.819 120.500 0.039 0.000 1.756 5 R HA -0.117 4.223 4.340 0.000 0.000 0.379 5 R C -0.248 176.113 176.300 0.102 0.000 1.251 5 R CA 0.600 56.743 56.100 0.073 0.000 1.119 5 R CB -1.036 29.320 30.300 0.092 0.000 3.262 5 R HN 0.795 nan 8.270 nan 0.000 0.487 6 T N 1.304 115.907 114.554 0.081 0.000 2.737 6 T HA 0.561 4.911 4.350 0.000 0.000 0.296 6 T C 0.079 174.830 174.700 0.084 0.000 0.922 6 T CA -0.794 61.354 62.100 0.078 0.000 1.079 6 T CB 0.690 69.589 68.868 0.053 0.000 0.892 6 T HN 0.279 nan 8.240 nan 0.000 0.514 7 L N 3.521 124.803 121.223 0.099 0.000 2.386 7 L HA 0.498 4.838 4.340 0.000 0.000 0.271 7 L C 0.798 177.681 176.870 0.023 0.000 0.993 7 L CA -0.603 54.270 54.840 0.055 0.000 0.819 7 L CB 2.153 44.241 42.059 0.049 0.000 1.294 7 L HN 0.527 nan 8.230 nan 0.000 0.414 8 Q N 1.815 121.610 119.800 -0.007 0.000 2.065 8 Q HA 0.508 4.848 4.340 0.000 0.000 0.289 8 Q C 0.393 176.370 176.000 -0.039 0.000 0.980 8 Q CA 0.533 56.328 55.803 -0.013 0.000 0.848 8 Q CB -0.318 28.415 28.738 -0.009 0.000 1.433 8 Q HN 0.826 nan 8.270 nan 0.000 0.488 9 G N 1.680 110.450 108.800 -0.051 0.000 2.801 9 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 9 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 9 G C 0.253 175.123 174.900 -0.050 0.000 1.507 9 G CA 0.464 45.524 45.100 -0.067 0.000 0.980 9 G HN 0.370 nan 8.290 nan 0.000 0.589 10 R N 0.546 121.016 120.500 -0.049 0.000 1.241 10 R HA 0.728 5.068 4.340 0.000 0.000 0.092 10 R C 1.058 177.338 176.300 -0.033 0.000 1.017 10 R CA 0.928 57.006 56.100 -0.036 0.000 1.983 10 R CB -0.307 29.973 30.300 -0.032 0.000 0.739 10 R HN 0.806 nan 8.270 nan 0.000 0.695 11 V N -2.260 117.636 119.914 -0.030 0.000 6.802 11 V HA 0.248 4.368 4.120 0.000 0.000 0.292 11 V C 0.453 176.533 176.094 -0.022 0.000 1.681 11 V CA -0.069 62.216 62.300 -0.024 0.000 0.630 11 V CB 0.778 32.590 31.823 -0.017 0.000 1.595 11 V HN 0.575 nan 8.190 nan 0.000 0.370 12 V N -1.838 118.067 119.914 -0.015 0.000 5.615 12 V HA 0.400 4.520 4.120 0.000 0.000 0.111 12 V C -0.370 175.720 176.094 -0.007 0.000 1.180 12 V CA 1.197 63.490 62.300 -0.011 0.000 0.712 12 V CB 0.758 32.579 31.823 -0.003 0.000 0.856 12 V HN 1.032 nan 8.190 nan 0.000 0.692 13 S N -0.823 114.874 115.700 -0.006 0.000 2.587 13 S HA 0.474 4.944 4.470 0.000 0.000 0.269 13 S C -0.327 174.268 174.600 -0.008 0.000 1.154 13 S CA 0.427 58.624 58.200 -0.006 0.000 0.824 13 S CB 1.740 64.938 63.200 -0.003 0.000 1.118 13 S HN 0.539 nan 8.310 nan 0.000 0.462 14 D N 1.170 121.565 120.400 -0.009 0.000 2.197 14 D HA 0.142 4.782 4.640 0.000 0.000 0.212 14 D C 0.471 176.764 176.300 -0.012 0.000 0.963 14 D CA 0.821 54.814 54.000 -0.011 0.000 0.864 14 D CB 0.091 40.885 40.800 -0.010 0.000 1.009 14 D HN 0.326 nan 8.370 nan 0.000 0.479 15 K N 1.434 121.828 120.400 -0.010 0.000 2.163 15 K HA 0.048 4.368 4.320 0.000 0.000 0.267 15 K C -0.580 176.013 176.600 -0.012 0.000 1.098 15 K CA 0.274 56.555 56.287 -0.010 0.000 1.062 15 K CB -0.952 31.544 32.500 -0.007 0.000 1.033 15 K HN 0.147 nan 8.250 nan 0.000 0.396 16 M N 2.589 122.179 119.600 -0.016 0.000 3.488 16 M HA 0.082 4.562 4.480 0.000 0.000 0.383 16 M C -0.705 175.581 176.300 -0.022 0.000 1.561 16 M CA -0.299 54.988 55.300 -0.021 0.000 0.689 16 M CB -0.007 32.579 32.600 -0.024 0.000 2.826 16 M HN 0.507 nan 8.290 nan 0.000 0.463 17 E N 4.440 124.629 120.200 -0.017 0.000 3.208 17 E HA -0.154 4.196 4.350 0.000 0.000 0.219 17 E C -0.416 176.178 176.600 -0.010 0.000 1.080 17 E CA 1.127 57.520 56.400 -0.013 0.000 0.900 17 E CB -0.125 29.571 29.700 -0.007 0.000 0.974 17 E HN 0.580 nan 8.360 nan 0.000 0.516 18 K N 1.330 121.717 120.400 -0.023 0.000 3.162 18 K HA -0.183 4.137 4.320 0.000 0.000 0.268 18 K C -0.257 176.339 176.600 -0.007 0.000 1.062 18 K CA 0.805 57.074 56.287 -0.031 0.000 0.769 18 K CB -2.025 30.484 32.500 0.014 0.000 1.274 18 K HN 0.319 nan 8.250 nan 0.000 0.478 19 S N 0.530 116.213 115.700 -0.027 0.000 2.828 19 S HA 0.305 4.775 4.470 0.000 0.000 0.240 19 S C -0.367 174.214 174.600 -0.032 0.000 0.912 19 S CA -0.678 57.498 58.200 -0.041 0.000 1.100 19 S CB 0.284 63.440 63.200 -0.074 0.000 1.271 19 S HN 0.338 nan 8.310 nan 0.000 0.476 20 I N 2.712 123.274 120.570 -0.014 0.000 2.529 20 I HA 0.385 4.555 4.170 0.000 0.000 0.284 20 I C 0.146 176.284 176.117 0.035 0.000 1.082 20 I CA 0.045 61.345 61.300 0.000 0.000 1.406 20 I CB 1.468 39.459 38.000 -0.015 0.000 1.405 20 I HN 0.288 nan 8.210 nan 0.000 0.548 21 V N 7.083 127.022 119.914 0.042 0.000 2.732 21 V HA 0.774 4.894 4.120 0.000 0.000 0.310 21 V C -0.723 175.369 176.094 -0.003 0.000 1.053 21 V CA -0.343 61.991 62.300 0.056 0.000 0.957 21 V CB 1.979 33.862 31.823 0.099 0.000 1.018 21 V HN 0.446 nan 8.190 nan 0.000 0.452 22 V N 3.058 122.947 119.914 -0.043 0.000 2.960 22 V HA 0.854 4.974 4.120 0.000 0.000 0.315 22 V C 0.460 176.497 176.094 -0.095 0.000 1.087 22 V CA -0.129 62.129 62.300 -0.071 0.000 0.982 22 V CB 1.844 33.610 31.823 -0.096 0.000 1.039 22 V HN 1.325 nan 8.190 nan 0.000 0.437 23 A N 3.328 126.095 122.820 -0.088 0.000 3.150 23 A HA 0.594 4.914 4.320 0.000 0.000 0.328 23 A C -0.091 177.429 177.584 -0.108 0.000 1.104 23 A CA -0.353 51.627 52.037 -0.095 0.000 0.937 23 A CB -0.524 18.432 19.000 -0.073 0.000 1.073 23 A HN 0.753 nan 8.150 nan 0.000 0.497 24 I N 1.841 122.330 120.570 -0.136 0.000 2.680 24 I HA -0.011 4.159 4.170 0.000 0.000 0.286 24 I C 0.530 176.568 176.117 -0.130 0.000 1.144 24 I CA 0.447 61.665 61.300 -0.135 0.000 1.370 24 I CB 0.140 38.035 38.000 -0.174 0.000 1.420 24 I HN 0.476 nan 8.210 nan 0.000 0.540 25 E N 7.397 127.520 120.200 -0.129 0.000 2.267 25 E HA 0.679 5.029 4.350 0.000 0.000 0.258 25 E C -0.294 176.200 176.600 -0.177 0.000 1.074 25 E CA -0.613 55.687 56.400 -0.168 0.000 0.915 25 E CB 1.879 31.460 29.700 -0.199 0.000 1.186 25 E HN 0.601 nan 8.360 nan 0.000 0.439 26 R N -0.904 119.438 120.500 -0.263 0.000 2.829 26 R HA 0.474 4.814 4.340 0.000 0.000 0.284 26 R C -1.455 174.653 176.300 -0.320 0.000 1.006 26 R CA -0.755 55.222 56.100 -0.204 0.000 0.844 26 R CB 0.376 30.632 30.300 -0.073 0.000 1.309 26 R HN 0.194 nan 8.270 nan 0.000 0.494 27 F N 0.523 120.522 119.950 0.081 0.000 2.532 27 F HA 0.713 5.240 4.527 0.000 0.000 0.321 27 F C -0.434 175.454 175.800 0.148 0.000 1.089 27 F CA -0.616 57.474 58.000 0.150 0.000 0.926 27 F CB 2.785 41.923 39.000 0.230 0.000 1.168 27 F HN 0.493 nan 8.300 nan 0.000 0.459 28 V N 0.479 120.561 119.914 0.281 0.000 2.808 28 V HA 0.468 4.588 4.120 0.000 0.000 0.308 28 V C -0.598 175.243 176.094 -0.420 0.000 1.099 28 V CA -1.335 60.949 62.300 -0.027 0.000 0.920 28 V CB 1.648 33.446 31.823 -0.042 0.000 1.014 28 V HN 0.678 nan 8.190 nan 0.000 0.425 29 K N 3.278 123.166 120.400 -0.853 0.000 2.419 29 K HA 0.019 4.339 4.320 0.000 0.000 0.282 29 K C 0.093 176.463 176.600 -0.383 0.000 1.056 29 K CA 0.014 55.654 56.287 -1.079 0.000 1.035 29 K CB 0.020 32.041 32.500 -0.797 0.000 0.921 29 K HN 1.026 nan 8.250 nan 0.000 0.472 30 H N 6.935 125.811 119.070 -0.323 0.000 3.187 30 H HA -0.014 4.542 4.556 0.000 0.000 0.286 30 H C -1.780 173.463 175.328 -0.141 0.000 0.944 30 H CA -1.326 54.637 56.048 -0.141 0.000 1.429 30 H CB 0.896 30.642 29.762 -0.026 0.000 1.483 30 H HN 0.429 nan 8.280 nan 0.000 0.555 31 P HA -0.184 nan 4.420 nan 0.000 0.217 31 P C 1.047 178.362 177.300 0.025 0.000 1.148 31 P CA 1.237 64.328 63.100 -0.016 0.000 0.834 31 P CB 0.408 32.056 31.700 -0.087 0.000 0.783 32 I N -3.432 117.230 120.570 0.154 0.000 3.098 32 I HA -0.028 4.142 4.170 0.000 0.000 0.241 32 I C 1.536 177.404 176.117 -0.414 0.000 1.081 32 I CA 0.883 62.018 61.300 -0.276 0.000 1.487 32 I CB -0.784 36.842 38.000 -0.624 0.000 1.366 32 I HN -0.187 nan 8.210 nan 0.000 0.463 33 Y N 0.784 120.919 120.300 -0.276 0.000 2.495 33 Y HA 0.382 4.932 4.550 -0.000 0.000 0.293 33 Y C 1.871 177.688 175.900 -0.139 0.000 1.186 33 Y CA 0.252 58.194 58.100 -0.262 0.000 1.266 33 Y CB -0.272 37.958 38.460 -0.383 0.000 1.101 33 Y HN 0.327 nan 8.280 nan 0.000 0.517 34 G N 0.502 109.317 108.800 0.025 0.000 2.382 34 G HA2 -0.414 3.546 3.960 0.000 0.000 0.259 34 G HA3 -0.414 3.546 3.960 0.000 0.000 0.259 34 G C 0.674 175.626 174.900 0.087 0.000 1.009 34 G CA 0.596 45.726 45.100 0.050 0.000 0.625 34 G HN 0.414 nan 8.290 nan 0.000 0.541 35 K N 0.107 120.585 120.400 0.129 0.000 2.440 35 K HA 0.399 4.719 4.320 0.000 0.000 0.270 35 K C -0.287 176.434 176.600 0.202 0.000 0.980 35 K CA -0.322 56.089 56.287 0.206 0.000 0.953 35 K CB -0.004 32.585 32.500 0.148 0.000 0.925 35 K HN 0.100 nan 8.250 nan 0.000 0.497 36 F N 3.556 123.557 119.950 0.084 0.000 2.385 36 F HA 0.350 4.877 4.527 -0.000 0.000 0.336 36 F C -0.026 175.880 175.800 0.176 0.000 1.100 36 F CA -0.769 57.292 58.000 0.101 0.000 1.116 36 F CB 0.932 39.919 39.000 -0.023 0.000 1.166 36 F HN 0.289 nan 8.300 nan 0.000 0.511 37 I N 0.963 121.744 120.570 0.352 0.000 2.802 37 I HA 0.319 4.489 4.170 0.000 0.000 0.298 37 I C -1.133 175.156 176.117 0.286 0.000 1.176 37 I CA -1.371 60.115 61.300 0.309 0.000 1.025 37 I CB 1.756 39.857 38.000 0.168 0.000 1.243 37 I HN 0.339 nan 8.210 nan 0.000 0.424 38 K N 2.826 123.330 120.400 0.173 0.000 2.349 38 K HA 0.457 4.777 4.320 0.000 0.000 0.288 38 K C -0.270 176.292 176.600 -0.062 0.000 1.058 38 K CA -0.504 55.740 56.287 -0.072 0.000 0.953 38 K CB 0.738 33.168 32.500 -0.117 0.000 0.997 38 K HN 0.346 nan 8.250 nan 0.000 0.477 39 R N 2.417 122.857 120.500 -0.099 0.000 2.402 39 R HA 0.125 4.465 4.340 0.000 0.000 0.290 39 R C -0.960 175.280 176.300 -0.100 0.000 1.321 39 R CA -0.195 55.858 56.100 -0.079 0.000 1.283 39 R CB 0.310 30.572 30.300 -0.063 0.000 1.111 39 R HN 0.509 nan 8.270 nan 0.000 0.578 40 T N 1.843 116.338 114.554 -0.099 0.000 2.926 40 T HA 0.181 4.532 4.350 0.000 0.000 0.307 40 T C -0.056 174.583 174.700 -0.103 0.000 1.059 40 T CA 0.266 62.302 62.100 -0.106 0.000 1.122 40 T CB 0.824 69.637 68.868 -0.092 0.000 0.972 40 T HN 0.454 nan 8.240 nan 0.000 0.545 41 T N 3.697 118.179 114.554 -0.120 0.000 3.068 41 T HA 0.297 4.647 4.350 0.000 0.000 0.364 41 T C -0.132 174.469 174.700 -0.165 0.000 1.161 41 T CA -0.932 61.086 62.100 -0.137 0.000 1.155 41 T CB 0.494 69.274 68.868 -0.146 0.000 1.060 41 T HN 0.400 nan 8.240 nan 0.000 0.513 42 K N 2.525 122.835 120.400 -0.151 0.000 2.237 42 K HA 0.630 4.950 4.320 0.000 0.000 0.270 42 K C -0.502 175.966 176.600 -0.220 0.000 1.015 42 K CA -0.520 55.672 56.287 -0.159 0.000 0.949 42 K CB 1.020 33.448 32.500 -0.119 0.000 0.976 42 K HN 0.397 nan 8.250 nan 0.000 0.472 43 L N 2.037 123.131 121.223 -0.216 0.000 2.445 43 L HA 0.251 4.591 4.340 0.000 0.000 0.262 43 L C -0.867 175.962 176.870 -0.068 0.000 0.974 43 L CA -1.007 53.680 54.840 -0.255 0.000 0.822 43 L CB 1.971 43.769 42.059 -0.435 0.000 1.339 43 L HN 0.651 nan 8.230 nan 0.000 0.409 44 H N 2.688 121.738 119.070 -0.033 0.000 3.014 44 H HA 0.259 4.815 4.556 0.000 0.000 0.266 44 H C -0.421 174.967 175.328 0.100 0.000 1.455 44 H CA -0.133 55.935 56.048 0.034 0.000 1.402 44 H CB 0.383 30.179 29.762 0.057 0.000 1.626 44 H HN 0.050 nan 8.280 nan 0.000 0.520 45 V N 3.523 123.556 119.914 0.199 0.000 2.439 45 V HA 0.030 4.150 4.120 0.000 0.000 0.282 45 V C 0.691 176.901 176.094 0.193 0.000 1.039 45 V CA -0.797 61.633 62.300 0.216 0.000 0.913 45 V CB 1.013 32.915 31.823 0.132 0.000 0.983 45 V HN 0.712 nan 8.190 nan 0.000 0.460 46 H N 3.941 123.092 119.070 0.134 0.000 2.852 46 H HA 0.129 4.685 4.556 0.000 0.000 0.362 46 H C -0.288 175.075 175.328 0.059 0.000 1.122 46 H CA 0.138 56.233 56.048 0.080 0.000 1.419 46 H CB 0.587 30.390 29.762 0.068 0.000 1.401 46 H HN 0.738 nan 8.280 nan 0.000 0.609 47 D N 3.737 123.593 120.400 -0.907 0.000 2.849 47 D HA 0.047 4.687 4.640 0.000 0.000 0.314 47 D C -0.348 175.553 176.300 -0.665 0.000 1.210 47 D CA -0.490 53.173 54.000 -0.562 0.000 0.756 47 D CB 0.551 41.222 40.800 -0.216 0.000 1.222 47 D HN 0.532 nan 8.370 nan 0.000 0.521 48 E N 2.208 121.898 120.200 -0.850 0.000 2.436 48 E HA -0.081 4.269 4.350 0.000 0.000 0.262 48 E C 0.587 177.120 176.600 -0.111 0.000 1.063 48 E CA -0.037 56.227 56.400 -0.227 0.000 0.944 48 E CB 0.266 30.005 29.700 0.065 0.000 0.950 48 E HN 0.381 nan 8.360 nan 0.000 0.444 49 N N 4.502 123.183 118.700 -0.031 0.000 2.726 49 N HA -0.341 4.399 4.740 0.000 0.000 0.287 49 N C -0.793 174.694 175.510 -0.039 0.000 1.052 49 N CA 0.535 53.572 53.050 -0.022 0.000 0.805 49 N CB -1.267 37.217 38.487 -0.006 0.000 0.944 49 N HN 0.754 nan 8.380 nan 0.000 0.574 50 N N -0.627 118.046 118.700 -0.045 0.000 2.790 50 N HA -0.280 4.461 4.740 0.000 0.000 0.272 50 N C -0.028 175.459 175.510 -0.039 0.000 0.957 50 N CA 1.647 54.672 53.050 -0.042 0.000 0.859 50 N CB -0.613 37.859 38.487 -0.025 0.000 0.922 50 N HN 0.861 nan 8.380 nan 0.000 0.576 51 E N 0.027 120.196 120.200 -0.051 0.000 2.343 51 E HA 0.327 4.677 4.350 0.000 0.000 0.269 51 E C 1.019 177.600 176.600 -0.032 0.000 1.047 51 E CA 0.001 56.379 56.400 -0.037 0.000 0.874 51 E CB 1.180 30.857 29.700 -0.039 0.000 1.033 51 E HN 0.658 nan 8.360 nan 0.000 0.409 52 C N -0.399 118.889 119.300 -0.021 0.000 0.168 52 C HA 0.218 4.678 4.460 0.000 0.000 0.017 52 C C 0.689 175.669 174.990 -0.017 0.000 0.171 52 C CA -0.304 58.704 59.018 -0.017 0.000 0.499 52 C CB -1.789 25.942 27.740 -0.015 0.000 3.212 52 C HN 1.239 nan 8.230 nan 0.000 1.118 53 G N 0.020 108.812 108.800 -0.013 0.000 2.921 53 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 53 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 53 G C -0.527 174.367 174.900 -0.011 0.000 1.370 53 G CA -0.644 44.449 45.100 -0.012 0.000 0.847 53 G HN 1.913 nan 8.290 nan 0.000 0.532 54 I N 0.852 121.416 120.570 -0.010 0.000 2.919 54 I HA 0.260 4.430 4.170 0.000 0.000 0.299 54 I C 1.394 177.505 176.117 -0.010 0.000 1.221 54 I CA 2.287 63.581 61.300 -0.010 0.000 1.424 54 I CB 0.209 38.204 38.000 -0.009 0.000 1.358 54 I HN 1.381 nan 8.210 nan 0.000 0.551 55 G N 5.035 113.828 108.800 -0.012 0.000 2.254 55 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 55 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 55 G C -0.010 174.883 174.900 -0.011 0.000 1.003 55 G CA 0.039 45.132 45.100 -0.012 0.000 0.622 55 G HN 0.666 nan 8.290 nan 0.000 0.507 56 D N 1.718 122.112 120.400 -0.010 0.000 2.383 56 D HA 0.340 4.980 4.640 0.000 0.000 0.275 56 D C 0.940 177.234 176.300 -0.010 0.000 1.344 56 D CA 0.204 54.198 54.000 -0.009 0.000 0.984 56 D CB 1.007 41.802 40.800 -0.008 0.000 1.104 56 D HN 0.259 nan 8.370 nan 0.000 0.524 57 V N 4.065 123.974 119.914 -0.008 0.000 2.415 57 V HA -0.024 4.096 4.120 0.000 0.000 0.252 57 V C 0.862 176.954 176.094 -0.004 0.000 1.043 57 V CA 0.034 62.329 62.300 -0.009 0.000 1.149 57 V CB 0.165 31.985 31.823 -0.006 0.000 1.143 57 V HN 0.250 nan 8.190 nan 0.000 0.478 58 V N 4.345 124.257 119.914 -0.004 0.000 3.406 58 V HA 0.634 4.754 4.120 0.000 0.000 0.305 58 V C -0.005 176.096 176.094 0.013 0.000 1.136 58 V CA -0.500 61.803 62.300 0.005 0.000 1.011 58 V CB 2.191 34.017 31.823 0.005 0.000 1.221 58 V HN 0.891 nan 8.190 nan 0.000 0.454 59 E N 0.848 121.065 120.200 0.029 0.000 2.312 59 E HA 0.639 4.989 4.350 0.000 0.000 0.267 59 E C -1.738 174.912 176.600 0.083 0.000 0.894 59 E CA -0.628 55.801 56.400 0.048 0.000 0.773 59 E CB 2.137 31.866 29.700 0.047 0.000 1.241 59 E HN 0.603 nan 8.360 nan 0.000 0.432 60 I N 1.241 121.891 120.570 0.133 0.000 3.095 60 I HA 0.541 4.711 4.170 0.000 0.000 0.310 60 I C -0.694 175.621 176.117 0.330 0.000 1.196 60 I CA -1.111 60.331 61.300 0.238 0.000 0.985 60 I CB 2.200 40.387 38.000 0.312 0.000 1.250 60 I HN 0.506 nan 8.210 nan 0.000 0.446 61 R N 0.838 121.522 120.500 0.307 0.000 2.795 61 R HA 0.613 4.953 4.340 0.000 0.000 0.275 61 R C -1.116 174.984 176.300 -0.333 0.000 0.981 61 R CA -0.827 55.320 56.100 0.080 0.000 0.917 61 R CB 1.994 32.293 30.300 -0.001 0.000 1.202 61 R HN 0.619 nan 8.270 nan 0.000 0.469 62 E N 1.319 120.991 120.200 -0.881 0.000 2.366 62 E HA 0.334 4.684 4.350 0.000 0.000 0.266 62 E C -0.496 175.754 176.600 -0.584 0.000 1.051 62 E CA -0.380 55.238 56.400 -1.304 0.000 0.884 62 E CB 0.924 29.935 29.700 -1.147 0.000 1.006 62 E HN 0.794 nan 8.360 nan 0.000 0.417 63 C N 2.132 121.140 119.300 -0.487 0.000 3.213 63 C HA 0.567 5.027 4.460 0.000 0.000 0.378 63 C C -0.616 174.265 174.990 -0.182 0.000 2.095 63 C CA -1.207 57.662 59.018 -0.249 0.000 1.161 63 C CB 0.330 27.970 27.740 -0.168 0.000 2.466 63 C HN 0.892 nan 8.230 nan 0.000 0.426 64 R N 1.323 121.753 120.500 -0.118 0.000 2.594 64 R HA 0.523 4.863 4.340 0.000 0.000 0.272 64 R C -2.871 173.387 176.300 -0.069 0.000 1.074 64 R CA -0.546 55.503 56.100 -0.084 0.000 1.105 64 R CB -0.834 29.426 30.300 -0.066 0.000 1.008 64 R HN 0.555 nan 8.270 nan 0.000 0.472 65 P HA 0.079 nan 4.420 nan 0.000 0.269 65 P C 0.106 177.388 177.300 -0.030 0.000 1.209 65 P CA -0.095 62.993 63.100 -0.019 0.000 0.776 65 P CB 0.514 32.211 31.700 -0.006 0.000 0.876 66 L N 0.461 121.673 121.223 -0.018 0.000 2.749 66 L HA 0.219 4.559 4.340 0.000 0.000 0.242 66 L C 0.978 177.837 176.870 -0.020 0.000 1.103 66 L CA 0.241 55.051 54.840 -0.050 0.000 0.906 66 L CB 0.149 42.145 42.059 -0.106 0.000 1.228 66 L HN 0.561 nan 8.230 nan 0.000 0.517 67 S N -1.497 114.210 115.700 0.012 0.000 2.682 67 S HA 0.137 4.607 4.470 0.000 0.000 0.280 67 S C -0.977 173.647 174.600 0.041 0.000 1.207 67 S CA -0.848 57.363 58.200 0.018 0.000 0.987 67 S CB 1.331 64.539 63.200 0.013 0.000 1.263 67 S HN -0.012 nan 8.310 nan 0.000 0.494 68 K N 1.994 122.419 120.400 0.041 0.000 2.237 68 K HA 0.361 4.681 4.320 0.000 0.000 0.283 68 K C -0.938 175.730 176.600 0.112 0.000 1.080 68 K CA 0.848 57.171 56.287 0.059 0.000 0.965 68 K CB -1.051 31.476 32.500 0.045 0.000 1.098 68 K HN 0.705 nan 8.250 nan 0.000 0.434 69 T N 3.342 117.975 114.554 0.131 0.000 2.340 69 T HA -0.168 4.182 4.350 0.000 0.000 0.534 69 T C -0.747 174.126 174.700 0.290 0.000 0.845 69 T CA 1.033 63.255 62.100 0.204 0.000 2.838 69 T CB -0.816 68.196 68.868 0.239 0.000 1.755 69 T HN 0.847 nan 8.240 nan 0.000 0.500 70 K N 1.366 121.910 120.400 0.240 0.000 1.998 70 K HA 0.233 4.553 4.320 0.000 0.000 0.363 70 K C -0.868 175.848 176.600 0.194 0.000 1.836 70 K CA -0.261 56.176 56.287 0.250 0.000 1.028 70 K CB -0.252 32.351 32.500 0.171 0.000 1.377 70 K HN 0.351 nan 8.250 nan 0.000 0.425 71 S N 2.738 118.595 115.700 0.262 0.000 2.825 71 S HA 0.269 4.739 4.470 0.000 0.000 0.242 71 S C -1.466 173.103 174.600 -0.052 0.000 0.980 71 S CA -0.482 57.768 58.200 0.084 0.000 1.107 71 S CB -0.038 63.168 63.200 0.010 0.000 1.172 71 S HN 0.477 nan 8.310 nan 0.000 0.483 72 W N 1.182 122.519 121.300 0.061 0.000 2.664 72 W HA 0.383 5.043 4.660 -0.000 0.000 0.314 72 W C -0.484 176.089 176.519 0.091 0.000 1.010 72 W CA -0.435 56.947 57.345 0.061 0.000 1.306 72 W CB 1.056 30.547 29.460 0.052 0.000 1.254 72 W HN -0.095 nan 8.180 nan 0.000 0.404 73 T N 6.043 120.727 114.554 0.218 0.000 2.744 73 T HA 0.320 4.670 4.350 0.000 0.000 0.291 73 T C 0.374 175.181 174.700 0.179 0.000 0.957 73 T CA -0.647 61.581 62.100 0.214 0.000 1.002 73 T CB 0.262 69.230 68.868 0.166 0.000 0.919 73 T HN 0.277 nan 8.240 nan 0.000 0.468 74 L N 3.708 125.022 121.223 0.152 0.000 2.468 74 L HA 0.469 4.809 4.340 0.000 0.000 0.253 74 L C 0.459 177.378 176.870 0.081 0.000 1.237 74 L CA -0.020 54.887 54.840 0.112 0.000 0.823 74 L CB -0.808 41.292 42.059 0.068 0.000 1.124 74 L HN 0.444 nan 8.230 nan 0.000 0.504 75 V N -0.600 119.353 119.914 0.065 0.000 3.177 75 V HA 0.329 4.449 4.120 0.000 0.000 0.220 75 V C 1.148 177.263 176.094 0.035 0.000 1.395 75 V CA 0.440 62.769 62.300 0.049 0.000 1.317 75 V CB 0.167 32.020 31.823 0.050 0.000 1.148 75 V HN 0.946 nan 8.190 nan 0.000 0.499 76 R N -0.166 120.354 120.500 0.034 0.000 3.055 76 R HA 0.794 5.134 4.340 0.000 0.000 0.231 76 R C -1.756 174.556 176.300 0.019 0.000 1.443 76 R CA -0.245 55.870 56.100 0.024 0.000 1.063 76 R CB 2.264 32.579 30.300 0.024 0.000 1.514 76 R HN 0.073 nan 8.270 nan 0.000 0.510 77 V N 0.734 120.656 119.914 0.013 0.000 3.048 77 V HA 0.462 4.582 4.120 0.000 0.000 0.303 77 V C -1.400 174.698 176.094 0.007 0.000 1.214 77 V CA -0.719 61.586 62.300 0.008 0.000 0.984 77 V CB 2.455 34.281 31.823 0.004 0.000 1.054 77 V HN 0.555 nan 8.190 nan 0.000 0.430 78 V N 1.774 121.690 119.914 0.005 0.000 2.711 78 V HA 0.832 4.952 4.120 0.000 0.000 0.304 78 V C -0.563 175.532 176.094 0.001 0.000 1.097 78 V CA -0.595 61.707 62.300 0.004 0.000 0.906 78 V CB 1.411 33.238 31.823 0.006 0.000 1.015 78 V HN 1.060 nan 8.190 nan 0.000 0.427 79 E N 2.862 123.063 120.200 0.001 0.000 8.643 79 E HA -0.135 4.215 4.350 0.000 0.000 0.478 79 E C -0.408 176.191 176.600 -0.002 0.000 1.175 79 E CA 0.553 56.953 56.400 -0.000 0.000 2.097 79 E CB -0.090 29.610 29.700 -0.001 0.000 1.001 79 E HN 0.855 nan 8.360 nan 0.000 0.262 80 K N -0.430 119.969 120.400 -0.002 0.000 2.601 80 K HA 0.479 4.799 4.320 0.000 0.000 0.214 80 K C -0.872 175.727 176.600 -0.003 0.000 1.628 80 K CA 0.447 56.733 56.287 -0.003 0.000 1.036 80 K CB 1.253 33.752 32.500 -0.002 0.000 1.352 80 K HN 0.408 nan 8.250 nan 0.000 0.607 81 A N 1.353 124.172 122.820 -0.002 0.000 2.260 81 A HA 0.672 4.992 4.320 0.000 0.000 0.314 81 A C -0.615 176.968 177.584 -0.002 0.000 1.257 81 A CA -0.469 51.566 52.037 -0.002 0.000 0.871 81 A CB 0.854 19.854 19.000 -0.001 0.000 1.166 81 A HN -0.010 nan 8.150 nan 0.000 0.522 82 V N 0.000 119.912 119.914 -0.003 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556