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 2qbd_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 0.000 176.597 176.600 -0.005 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 -1.861 118.707 120.570 -0.003 0.000 3.006 4 I HA 0.548 4.718 4.170 0.001 0.000 0.306 4 I C -0.719 175.399 176.117 0.003 0.000 1.250 4 I CA -0.936 60.358 61.300 -0.009 0.000 0.996 4 I CB 1.713 39.697 38.000 -0.026 0.000 1.261 4 I HN 0.460 nan 8.210 nan 0.000 0.442 5 R N 1.494 121.994 120.500 0.001 0.000 2.679 5 R HA 0.620 4.960 4.340 0.001 0.000 0.268 5 R C -0.696 175.634 176.300 0.050 0.000 1.044 5 R CA 0.193 56.312 56.100 0.030 0.000 1.105 5 R CB 0.318 30.640 30.300 0.036 0.000 0.989 5 R HN 0.917 nan 8.270 nan 0.000 0.447 6 T N -0.002 114.610 114.554 0.096 0.000 3.097 6 T HA 0.431 4.781 4.350 0.001 0.000 0.332 6 T C -0.470 174.323 174.700 0.155 0.000 1.269 6 T CA -0.992 61.192 62.100 0.140 0.000 1.076 6 T CB 0.922 69.844 68.868 0.091 0.000 1.209 6 T HN 0.301 nan 8.240 nan 0.000 0.474 7 L N 2.007 123.356 121.223 0.211 0.000 2.313 7 L HA 0.814 5.154 4.340 0.001 0.000 0.268 7 L C -0.070 176.842 176.870 0.070 0.000 1.010 7 L CA -1.242 53.669 54.840 0.117 0.000 0.814 7 L CB 1.769 43.872 42.059 0.073 0.000 1.304 7 L HN 0.877 nan 8.230 nan 0.000 0.441 8 Q N -0.084 119.728 119.800 0.020 0.000 2.456 8 Q HA 0.890 5.231 4.340 0.001 0.000 0.283 8 Q C -0.906 175.076 176.000 -0.029 0.000 1.084 8 Q CA -0.980 54.826 55.803 0.004 0.000 0.801 8 Q CB 2.943 31.686 28.738 0.009 0.000 1.434 8 Q HN 0.768 nan 8.270 nan 0.000 0.419 9 G N 0.632 109.411 108.800 -0.035 0.000 2.506 9 G HA2 0.456 4.417 3.960 0.001 0.000 0.292 9 G HA3 0.456 4.417 3.960 0.001 0.000 0.292 9 G C -1.739 173.132 174.900 -0.048 0.000 1.425 9 G CA -1.171 43.897 45.100 -0.054 0.000 0.788 9 G HN 0.826 nan 8.290 nan 0.000 0.490 10 R N -0.548 119.920 120.500 -0.055 0.000 2.340 10 R HA 0.521 4.861 4.340 0.001 0.000 0.300 10 R C -0.402 175.865 176.300 -0.056 0.000 1.069 10 R CA -0.564 55.507 56.100 -0.049 0.000 0.984 10 R CB 1.352 31.624 30.300 -0.048 0.000 1.003 10 R HN 0.185 nan 8.270 nan 0.000 0.459 11 V N 5.723 125.609 119.914 -0.047 0.000 2.266 11 V HA -0.075 4.045 4.120 0.001 0.000 0.240 11 V C 1.614 177.675 176.094 -0.056 0.000 1.225 11 V CA 0.243 62.511 62.300 -0.053 0.000 1.237 11 V CB 0.363 32.162 31.823 -0.040 0.000 1.343 11 V HN 0.885 nan 8.190 nan 0.000 0.496 12 V N 3.574 123.447 119.914 -0.069 0.000 2.392 12 V HA -0.107 4.014 4.120 0.001 0.000 0.249 12 V C 1.240 177.296 176.094 -0.062 0.000 1.059 12 V CA 2.266 64.527 62.300 -0.065 0.000 1.051 12 V CB 0.563 32.339 31.823 -0.077 0.000 0.658 12 V HN 0.737 nan 8.190 nan 0.000 0.455 13 S N -0.620 115.036 115.700 -0.074 0.000 2.526 13 S HA 0.537 5.007 4.470 0.001 0.000 0.293 13 S C -1.087 173.481 174.600 -0.054 0.000 1.092 13 S CA -0.463 57.699 58.200 -0.064 0.000 0.980 13 S CB 1.560 64.712 63.200 -0.080 0.000 1.048 13 S HN 0.578 nan 8.310 nan 0.000 0.483 14 D N 2.571 122.948 120.400 -0.040 0.000 2.472 14 D HA 0.446 5.087 4.640 0.001 0.000 0.248 14 D C -0.096 176.188 176.300 -0.026 0.000 1.271 14 D CA -0.230 53.751 54.000 -0.033 0.000 0.888 14 D CB 0.609 41.391 40.800 -0.030 0.000 1.337 14 D HN 0.425 nan 8.370 nan 0.000 0.526 15 K N 0.813 121.199 120.400 -0.023 0.000 2.755 15 K HA 0.408 4.729 4.320 0.001 0.000 0.214 15 K C 0.598 177.191 176.600 -0.012 0.000 1.572 15 K CA 0.154 56.432 56.287 -0.015 0.000 1.020 15 K CB 0.088 32.582 32.500 -0.011 0.000 1.905 15 K HN 0.234 nan 8.250 nan 0.000 0.467 16 M N 2.584 122.180 119.600 -0.005 0.000 2.216 16 M HA -0.086 4.394 4.480 0.001 0.000 0.328 16 M C -0.367 175.925 176.300 -0.014 0.000 1.062 16 M CA 1.063 56.364 55.300 0.001 0.000 1.012 16 M CB 0.143 32.755 32.600 0.020 0.000 1.622 16 M HN 0.114 nan 8.290 nan 0.000 0.448 17 E N 3.716 123.910 120.200 -0.011 0.000 2.299 17 E HA 0.029 4.380 4.350 0.001 0.000 0.272 17 E C 0.231 176.798 176.600 -0.055 0.000 1.043 17 E CA -0.075 56.310 56.400 -0.025 0.000 0.895 17 E CB 0.479 30.174 29.700 -0.009 0.000 1.011 17 E HN 0.539 nan 8.360 nan 0.000 0.432 18 K N 0.216 120.555 120.400 -0.101 0.000 3.564 18 K HA -0.180 4.141 4.320 0.001 0.000 0.278 18 K C -0.114 176.319 176.600 -0.279 0.000 1.048 18 K CA 1.253 57.399 56.287 -0.234 0.000 1.109 18 K CB -1.205 31.129 32.500 -0.277 0.000 1.405 18 K HN 0.434 nan 8.250 nan 0.000 0.452 19 S N 0.625 116.257 115.700 -0.113 0.000 2.480 19 S HA 0.598 5.069 4.470 0.001 0.000 0.286 19 S C -0.229 174.359 174.600 -0.020 0.000 1.180 19 S CA -0.681 57.500 58.200 -0.030 0.000 1.075 19 S CB 1.631 64.861 63.200 0.049 0.000 0.996 19 S HN 0.239 nan 8.310 nan 0.000 0.487 20 I N 2.325 122.892 120.570 -0.005 0.000 2.828 20 I HA 0.501 4.671 4.170 0.001 0.000 0.302 20 I C -1.241 174.842 176.117 -0.057 0.000 1.101 20 I CA -0.700 60.583 61.300 -0.029 0.000 1.031 20 I CB 2.224 40.204 38.000 -0.032 0.000 1.231 20 I HN 0.423 nan 8.210 nan 0.000 0.427 21 V N 5.945 125.789 119.914 -0.117 0.000 2.448 21 V HA 0.649 4.769 4.120 0.001 0.000 0.295 21 V C -0.592 175.405 176.094 -0.162 0.000 1.025 21 V CA -0.724 61.442 62.300 -0.225 0.000 0.859 21 V CB 1.466 33.107 31.823 -0.303 0.000 0.988 21 V HN 0.414 nan 8.190 nan 0.000 0.431 22 V N 2.975 122.789 119.914 -0.167 0.000 2.769 22 V HA 0.868 4.989 4.120 0.001 0.000 0.312 22 V C 0.266 176.271 176.094 -0.150 0.000 1.061 22 V CA -0.685 61.537 62.300 -0.131 0.000 0.931 22 V CB 2.069 33.831 31.823 -0.103 0.000 1.010 22 V HN 1.009 nan 8.190 nan 0.000 0.433 23 A N 4.156 126.904 122.820 -0.121 0.000 2.305 23 A HA 0.903 5.224 4.320 0.001 0.000 0.322 23 A C -0.973 176.543 177.584 -0.113 0.000 1.187 23 A CA -0.345 51.623 52.037 -0.116 0.000 0.825 23 A CB 0.519 19.464 19.000 -0.093 0.000 1.164 23 A HN 0.662 nan 8.150 nan 0.000 0.498 24 I N 2.213 122.710 120.570 -0.123 0.000 2.411 24 I HA 0.258 4.428 4.170 0.001 0.000 0.284 24 I C 0.217 176.273 176.117 -0.101 0.000 1.012 24 I CA 0.114 61.344 61.300 -0.116 0.000 1.119 24 I CB 1.659 39.572 38.000 -0.145 0.000 1.261 24 I HN 0.766 nan 8.210 nan 0.000 0.448 25 E N 6.186 126.325 120.200 -0.101 0.000 2.376 25 E HA 0.725 5.076 4.350 0.001 0.000 0.254 25 E C -0.319 176.210 176.600 -0.118 0.000 1.213 25 E CA -0.738 55.592 56.400 -0.117 0.000 0.945 25 E CB 0.923 30.534 29.700 -0.148 0.000 1.057 25 E HN 0.534 nan 8.360 nan 0.000 0.479 26 R N -0.083 120.332 120.500 -0.142 0.000 2.858 26 R HA 0.219 4.560 4.340 0.001 0.000 0.252 26 R C -1.551 174.717 176.300 -0.053 0.000 1.063 26 R CA -0.758 55.288 56.100 -0.091 0.000 0.955 26 R CB -0.023 30.268 30.300 -0.014 0.000 1.259 26 R HN 0.243 nan 8.270 nan 0.000 0.477 27 F N 1.103 121.096 119.950 0.071 0.000 2.390 27 F HA 0.675 5.202 4.527 0.001 0.000 0.307 27 F C 0.543 176.447 175.800 0.173 0.000 1.227 27 F CA -0.104 57.981 58.000 0.143 0.000 1.179 27 F CB 1.499 40.588 39.000 0.148 0.000 1.280 27 F HN 0.361 nan 8.300 nan 0.000 0.548 28 V N 2.078 122.316 119.914 0.540 0.000 2.859 28 V HA 0.167 4.287 4.120 0.001 0.000 0.257 28 V C -1.263 174.844 176.094 0.021 0.000 1.691 28 V CA -1.133 61.312 62.300 0.243 0.000 0.901 28 V CB 1.499 33.388 31.823 0.111 0.000 1.246 28 V HN 0.734 nan 8.190 nan 0.000 0.466 29 K N 5.645 125.898 120.400 -0.245 0.000 2.312 29 K HA 0.278 4.599 4.320 0.001 0.000 0.287 29 K C -0.163 176.292 176.600 -0.242 0.000 1.062 29 K CA -0.538 55.382 56.287 -0.612 0.000 0.934 29 K CB 0.360 32.452 32.500 -0.679 0.000 1.027 29 K HN 0.941 nan 8.250 nan 0.000 0.478 30 H N 6.671 125.602 119.070 -0.232 0.000 3.091 30 H HA 0.011 4.567 4.556 0.001 0.000 0.289 30 H C -1.749 173.476 175.328 -0.172 0.000 0.995 30 H CA -1.294 54.668 56.048 -0.142 0.000 1.461 30 H CB 1.043 30.781 29.762 -0.040 0.000 1.510 30 H HN 0.445 nan 8.280 nan 0.000 0.546 31 P HA -0.042 nan 4.420 nan 0.000 0.288 31 P C 0.748 178.038 177.300 -0.016 0.000 1.448 31 P CA 0.853 63.923 63.100 -0.049 0.000 0.764 31 P CB -0.174 31.465 31.700 -0.103 0.000 1.472 32 I N -4.724 115.855 120.570 0.015 0.000 4.529 32 I HA 0.040 4.211 4.170 0.001 0.000 0.408 32 I C 0.423 176.522 176.117 -0.029 0.000 0.875 32 I CA -0.008 61.234 61.300 -0.098 0.000 1.409 32 I CB 0.220 38.066 38.000 -0.256 0.000 2.931 32 I HN -0.240 nan 8.210 nan 0.000 0.872 33 Y N -0.029 120.212 120.300 -0.100 0.000 2.589 33 Y HA 0.359 4.910 4.550 0.001 0.000 0.271 33 Y C 1.958 177.796 175.900 -0.105 0.000 1.107 33 Y CA 0.308 58.288 58.100 -0.199 0.000 1.273 33 Y CB 1.210 39.383 38.460 -0.479 0.000 1.266 33 Y HN 0.252 nan 8.280 nan 0.000 0.504 34 G N 1.189 110.032 108.800 0.072 0.000 2.729 34 G HA2 -0.366 3.594 3.960 0.001 0.000 0.216 34 G HA3 -0.366 3.594 3.960 0.001 0.000 0.216 34 G C 0.291 175.090 174.900 -0.168 0.000 1.252 34 G CA 0.053 45.109 45.100 -0.072 0.000 0.751 34 G HN 0.193 nan 8.290 nan 0.000 0.527 35 K N 1.477 121.876 120.400 -0.002 0.000 2.513 35 K HA 0.185 4.505 4.320 0.001 0.000 0.275 35 K C -0.476 176.135 176.600 0.019 0.000 1.025 35 K CA 0.167 56.489 56.287 0.059 0.000 1.125 35 K CB -0.483 32.079 32.500 0.105 0.000 0.843 35 K HN 0.168 nan 8.250 nan 0.000 0.486 36 F N 6.441 126.442 119.950 0.085 0.000 2.434 36 F HA 0.264 4.792 4.527 0.001 0.000 0.358 36 F C 0.463 176.411 175.800 0.246 0.000 1.136 36 F CA -0.347 57.723 58.000 0.117 0.000 1.157 36 F CB 0.174 39.118 39.000 -0.093 0.000 1.167 36 F HN 0.317 nan 8.300 nan 0.000 0.539 37 I N 2.952 123.723 120.570 0.335 0.000 2.713 37 I HA 0.227 4.398 4.170 0.001 0.000 0.300 37 I C 0.117 176.386 176.117 0.253 0.000 1.009 37 I CA -0.922 60.534 61.300 0.261 0.000 1.305 37 I CB 1.229 39.329 38.000 0.168 0.000 1.430 37 I HN 0.399 nan 8.210 nan 0.000 0.546 38 K N 4.330 124.809 120.400 0.132 0.000 2.292 38 K HA 0.400 4.720 4.320 0.001 0.000 0.270 38 K C -0.698 175.898 176.600 -0.006 0.000 1.062 38 K CA -0.609 55.681 56.287 0.005 0.000 0.916 38 K CB 0.579 33.036 32.500 -0.072 0.000 1.166 38 K HN 0.394 nan 8.250 nan 0.000 0.458 39 R N 1.451 121.945 120.500 -0.010 0.000 2.536 39 R HA 0.456 4.797 4.340 0.001 0.000 0.279 39 R C -0.771 175.502 176.300 -0.046 0.000 1.001 39 R CA -0.344 55.746 56.100 -0.017 0.000 1.027 39 R CB 1.920 32.217 30.300 -0.005 0.000 1.096 39 R HN 0.539 nan 8.270 nan 0.000 0.502 40 T N 0.867 115.393 114.554 -0.046 0.000 2.886 40 T HA 0.492 4.843 4.350 0.001 0.000 0.292 40 T C -0.870 173.792 174.700 -0.064 0.000 1.012 40 T CA -0.705 61.358 62.100 -0.063 0.000 0.982 40 T CB 1.814 70.644 68.868 -0.062 0.000 1.018 40 T HN 0.427 nan 8.240 nan 0.000 0.451 41 T N 3.422 117.925 114.554 -0.085 0.000 2.792 41 T HA 0.438 4.789 4.350 0.001 0.000 0.280 41 T C -0.351 174.274 174.700 -0.126 0.000 0.990 41 T CA -0.861 61.182 62.100 -0.096 0.000 0.960 41 T CB 1.152 69.953 68.868 -0.112 0.000 0.939 41 T HN 0.325 nan 8.240 nan 0.000 0.439 42 K N 3.209 123.544 120.400 -0.109 0.000 2.281 42 K HA 0.516 4.837 4.320 0.001 0.000 0.272 42 K C -0.968 175.549 176.600 -0.139 0.000 1.048 42 K CA -0.692 55.511 56.287 -0.140 0.000 0.898 42 K CB 0.871 33.295 32.500 -0.127 0.000 1.128 42 K HN 0.257 nan 8.250 nan 0.000 0.460 43 L N 2.083 123.185 121.223 -0.202 0.000 2.331 43 L HA 0.357 4.698 4.340 0.001 0.000 0.268 43 L C -0.343 176.452 176.870 -0.125 0.000 1.015 43 L CA -0.691 54.070 54.840 -0.132 0.000 0.807 43 L CB 0.965 42.780 42.059 -0.406 0.000 1.293 43 L HN 0.483 nan 8.230 nan 0.000 0.451 44 H N -0.118 118.921 119.070 -0.051 0.000 2.643 44 H HA 0.477 5.034 4.556 0.001 0.000 0.259 44 H C -0.364 175.010 175.328 0.077 0.000 1.298 44 H CA -0.678 55.378 56.048 0.013 0.000 1.301 44 H CB 0.268 30.049 29.762 0.032 0.000 1.422 44 H HN 0.184 nan 8.280 nan 0.000 0.521 45 V N 1.024 121.019 119.914 0.136 0.000 3.441 45 V HA 0.020 4.140 4.120 0.001 0.000 0.300 45 V C 0.426 176.637 176.094 0.195 0.000 1.091 45 V CA -0.299 62.112 62.300 0.185 0.000 1.099 45 V CB 0.532 32.427 31.823 0.121 0.000 1.138 45 V HN 0.748 nan 8.190 nan 0.000 0.471 46 H N 0.631 119.765 119.070 0.107 0.000 2.646 46 H HA 0.459 5.015 4.556 0.001 0.000 0.328 46 H C -1.180 174.182 175.328 0.056 0.000 0.998 46 H CA -0.507 55.587 56.048 0.076 0.000 1.225 46 H CB 1.061 30.867 29.762 0.073 0.000 1.457 46 H HN 0.663 nan 8.280 nan 0.000 0.505 47 D N 4.339 124.577 120.400 -0.270 0.000 2.460 47 D HA 0.073 4.713 4.640 0.001 0.000 0.268 47 D C 0.801 176.956 176.300 -0.241 0.000 1.153 47 D CA -0.262 53.649 54.000 -0.148 0.000 0.929 47 D CB 0.524 41.276 40.800 -0.080 0.000 1.015 47 D HN 0.668 nan 8.370 nan 0.000 0.502 48 E N 1.458 121.548 120.200 -0.183 0.000 2.147 48 E HA -0.189 4.161 4.350 0.001 0.000 0.199 48 E C 0.606 177.182 176.600 -0.040 0.000 1.005 48 E CA 0.941 57.298 56.400 -0.071 0.000 0.810 48 E CB 0.327 30.114 29.700 0.144 0.000 0.736 48 E HN 0.499 nan 8.360 nan 0.000 0.460 49 N N 0.380 119.066 118.700 -0.023 0.000 2.280 49 N HA -0.035 4.705 4.740 0.001 0.000 0.192 49 N C -0.248 175.246 175.510 -0.026 0.000 1.109 49 N CA 0.295 53.337 53.050 -0.014 0.000 0.855 49 N CB 0.147 38.635 38.487 0.001 0.000 0.974 49 N HN 0.149 nan 8.380 nan 0.000 0.482 50 N N 1.068 119.740 118.700 -0.047 0.000 2.708 50 N HA -0.239 4.502 4.740 0.001 0.000 0.251 50 N C 0.911 176.406 175.510 -0.026 0.000 1.123 50 N CA 1.092 54.116 53.050 -0.044 0.000 0.739 50 N CB -1.305 37.159 38.487 -0.039 0.000 1.113 50 N HN 0.610 nan 8.380 nan 0.000 0.561 51 E N -0.665 119.524 120.200 -0.018 0.000 2.160 51 E HA -0.212 4.139 4.350 0.001 0.000 0.195 51 E C 0.740 177.335 176.600 -0.010 0.000 0.991 51 E CA 1.322 57.717 56.400 -0.009 0.000 0.810 51 E CB -0.378 29.321 29.700 -0.002 0.000 0.742 51 E HN 0.661 nan 8.360 nan 0.000 0.466 52 C N 1.283 120.576 119.300 -0.012 0.000 2.415 52 C HA 0.781 5.242 4.460 0.001 0.000 0.369 52 C C 0.957 175.936 174.990 -0.017 0.000 1.279 52 C CA -0.512 58.499 59.018 -0.012 0.000 1.886 52 C CB 0.429 28.164 27.740 -0.009 0.000 2.468 52 C HN 0.318 nan 8.230 nan 0.000 0.553 53 G N 2.406 111.196 108.800 -0.016 0.000 2.568 53 G HA2 0.550 4.510 3.960 0.001 0.000 0.293 53 G HA3 0.550 4.510 3.960 0.001 0.000 0.293 53 G C -0.551 174.336 174.900 -0.022 0.000 1.347 53 G CA -1.004 44.085 45.100 -0.018 0.000 1.039 53 G HN 1.063 nan 8.290 nan 0.000 0.523 54 I N -0.299 120.258 120.570 -0.023 0.000 2.638 54 I HA 0.405 4.575 4.170 0.001 0.000 0.286 54 I C 1.319 177.421 176.117 -0.025 0.000 1.088 54 I CA 1.273 62.557 61.300 -0.026 0.000 1.397 54 I CB 0.893 38.877 38.000 -0.026 0.000 1.414 54 I HN 1.062 nan 8.210 nan 0.000 0.566 55 G N 4.189 112.972 108.800 -0.029 0.000 2.221 55 G HA2 -0.251 3.710 3.960 0.001 0.000 0.265 55 G HA3 -0.251 3.710 3.960 0.001 0.000 0.265 55 G C -0.535 174.351 174.900 -0.023 0.000 1.041 55 G CA 0.213 45.297 45.100 -0.027 0.000 0.807 55 G HN 0.704 nan 8.290 nan 0.000 0.502 56 D N -1.166 119.220 120.400 -0.024 0.000 2.198 56 D HA 0.514 5.154 4.640 0.001 0.000 0.247 56 D C 0.439 176.727 176.300 -0.020 0.000 1.010 56 D CA -0.437 53.551 54.000 -0.019 0.000 0.880 56 D CB 1.854 42.645 40.800 -0.016 0.000 1.209 56 D HN 0.032 nan 8.370 nan 0.000 0.451 57 V N 2.784 122.689 119.914 -0.015 0.000 2.222 57 V HA 0.159 4.280 4.120 0.001 0.000 0.253 57 V C 0.225 176.316 176.094 -0.006 0.000 1.210 57 V CA -0.437 61.855 62.300 -0.014 0.000 1.079 57 V CB -0.372 31.444 31.823 -0.012 0.000 1.265 57 V HN 0.394 nan 8.190 nan 0.000 0.494 58 V N 1.402 121.313 119.914 -0.006 0.000 2.837 58 V HA 0.701 4.822 4.120 0.001 0.000 0.310 58 V C -0.184 175.920 176.094 0.016 0.000 1.059 58 V CA -0.688 61.616 62.300 0.007 0.000 1.004 58 V CB 2.026 33.854 31.823 0.008 0.000 1.045 58 V HN 0.739 nan 8.190 nan 0.000 0.465 59 E N 3.009 123.229 120.200 0.034 0.000 2.238 59 E HA 0.645 4.996 4.350 0.001 0.000 0.267 59 E C -1.338 175.315 176.600 0.088 0.000 0.887 59 E CA -0.877 55.555 56.400 0.053 0.000 0.769 59 E CB 2.093 31.821 29.700 0.048 0.000 1.187 59 E HN 0.905 nan 8.360 nan 0.000 0.416 60 I N 0.141 120.794 120.570 0.139 0.000 3.279 60 I HA 0.640 4.811 4.170 0.001 0.000 0.315 60 I C -1.274 175.028 176.117 0.309 0.000 1.187 60 I CA -1.233 60.198 61.300 0.218 0.000 0.953 60 I CB 1.515 39.681 38.000 0.277 0.000 1.279 60 I HN 0.798 nan 8.210 nan 0.000 0.465 61 R N 0.846 121.505 120.500 0.266 0.000 2.808 61 R HA 0.602 4.943 4.340 0.001 0.000 0.272 61 R C -0.991 175.088 176.300 -0.368 0.000 0.995 61 R CA -0.749 55.377 56.100 0.042 0.000 0.917 61 R CB 2.045 32.325 30.300 -0.033 0.000 1.217 61 R HN 0.738 nan 8.270 nan 0.000 0.471 62 E N 1.215 120.788 120.200 -1.044 0.000 2.360 62 E HA 0.243 4.593 4.350 0.001 0.000 0.269 62 E C -0.510 175.708 176.600 -0.637 0.000 1.022 62 E CA -0.378 55.142 56.400 -1.468 0.000 0.887 62 E CB 0.774 29.670 29.700 -1.340 0.000 0.990 62 E HN 0.714 nan 8.360 nan 0.000 0.426 63 C N 2.467 121.469 119.300 -0.497 0.000 3.311 63 C HA 0.700 5.161 4.460 0.001 0.000 0.366 63 C C -0.375 174.503 174.990 -0.187 0.000 1.694 63 C CA -1.166 57.700 59.018 -0.253 0.000 1.244 63 C CB 0.334 27.978 27.740 -0.160 0.000 2.038 63 C HN 1.043 nan 8.230 nan 0.000 0.436 64 R N 1.617 122.043 120.500 -0.123 0.000 2.679 64 R HA 0.429 4.770 4.340 0.001 0.000 0.268 64 R C -2.285 173.974 176.300 -0.067 0.000 1.044 64 R CA -0.058 55.989 56.100 -0.087 0.000 1.105 64 R CB -0.108 30.148 30.300 -0.072 0.000 0.989 64 R HN 0.670 nan 8.270 nan 0.000 0.447 65 P HA -0.007 nan 4.420 nan 0.000 0.263 65 P C -0.228 177.057 177.300 -0.025 0.000 1.247 65 P CA 0.065 63.154 63.100 -0.017 0.000 0.876 65 P CB 0.370 32.065 31.700 -0.010 0.000 0.928 66 L N 2.116 123.323 121.223 -0.026 0.000 2.395 66 L HA 0.109 4.449 4.340 0.001 0.000 0.218 66 L C 1.358 178.221 176.870 -0.012 0.000 1.130 66 L CA 1.077 55.885 54.840 -0.054 0.000 0.826 66 L CB -0.775 41.213 42.059 -0.118 0.000 0.941 66 L HN 0.472 nan 8.230 nan 0.000 0.451 67 S N -1.595 114.112 115.700 0.011 0.000 2.688 67 S HA 0.203 4.674 4.470 0.001 0.000 0.269 67 S C -1.092 173.513 174.600 0.008 0.000 1.060 67 S CA -1.113 57.097 58.200 0.016 0.000 0.844 67 S CB 0.440 63.663 63.200 0.038 0.000 1.095 67 S HN 0.095 nan 8.310 nan 0.000 0.466 68 K N 1.639 122.036 120.400 -0.005 0.000 2.561 68 K HA 0.121 4.442 4.320 0.001 0.000 0.280 68 K C 0.753 177.317 176.600 -0.061 0.000 0.975 68 K CA 1.483 57.754 56.287 -0.026 0.000 1.024 68 K CB -0.207 32.277 32.500 -0.027 0.000 0.883 68 K HN 1.567 nan 8.250 nan 0.000 0.496 69 T N 0.385 114.887 114.554 -0.087 0.000 3.799 69 T HA -0.266 4.085 4.350 0.001 0.000 0.358 69 T C -0.379 174.223 174.700 -0.164 0.000 0.759 69 T CA 1.717 63.702 62.100 -0.192 0.000 1.869 69 T CB -1.252 67.382 68.868 -0.390 0.000 1.837 69 T HN 0.794 nan 8.240 nan 0.000 0.762 70 K N -0.298 120.104 120.400 0.002 0.000 2.729 70 K HA 0.499 4.819 4.320 0.001 0.000 0.269 70 K C -0.218 176.464 176.600 0.136 0.000 1.065 70 K CA -0.306 56.045 56.287 0.108 0.000 1.000 70 K CB 0.888 33.452 32.500 0.106 0.000 1.283 70 K HN 0.095 nan 8.250 nan 0.000 0.491 71 S N 2.372 118.217 115.700 0.241 0.000 2.960 71 S HA 0.209 4.680 4.470 0.001 0.000 0.256 71 S C -1.078 173.597 174.600 0.126 0.000 1.017 71 S CA -0.544 57.751 58.200 0.158 0.000 1.144 71 S CB 0.159 63.431 63.200 0.120 0.000 1.109 71 S HN 0.488 nan 8.310 nan 0.000 0.638 72 W N 1.413 122.741 121.300 0.046 0.000 2.736 72 W HA 0.667 5.327 4.660 0.000 0.000 0.335 72 W C -0.101 176.459 176.519 0.069 0.000 1.059 72 W CA -0.398 56.976 57.345 0.048 0.000 1.226 72 W CB 1.235 30.727 29.460 0.052 0.000 1.416 72 W HN -0.231 nan 8.180 nan 0.000 0.505 73 T N 4.327 119.024 114.554 0.238 0.000 2.863 73 T HA 0.348 4.699 4.350 0.001 0.000 0.285 73 T C -0.787 174.022 174.700 0.182 0.000 1.009 73 T CA -0.705 61.512 62.100 0.195 0.000 0.989 73 T CB 1.104 70.030 68.868 0.097 0.000 1.004 73 T HN 0.326 nan 8.240 nan 0.000 0.455 74 L N 5.227 126.548 121.223 0.163 0.000 2.453 74 L HA 0.294 4.635 4.340 0.001 0.000 0.272 74 L C 1.110 178.035 176.870 0.091 0.000 1.182 74 L CA 0.325 55.235 54.840 0.118 0.000 0.858 74 L CB 0.815 42.924 42.059 0.084 0.000 1.120 74 L HN 0.677 nan 8.230 nan 0.000 0.474 75 V N 3.126 123.087 119.914 0.077 0.000 2.788 75 V HA 0.353 4.473 4.120 0.001 0.000 0.241 75 V C 0.615 176.734 176.094 0.043 0.000 1.083 75 V CA 0.672 63.006 62.300 0.057 0.000 1.103 75 V CB 0.014 31.869 31.823 0.055 0.000 0.800 75 V HN 1.055 nan 8.190 nan 0.000 0.476 76 R N -1.159 119.365 120.500 0.041 0.000 2.789 76 R HA 0.645 4.985 4.340 0.001 0.000 0.279 76 R C -2.122 174.192 176.300 0.024 0.000 1.010 76 R CA -0.360 55.757 56.100 0.029 0.000 0.855 76 R CB 1.442 31.756 30.300 0.024 0.000 1.312 76 R HN -0.032 nan 8.270 nan 0.000 0.479 77 V N 1.398 121.322 119.914 0.016 0.000 2.547 77 V HA 0.430 4.551 4.120 0.001 0.000 0.299 77 V C 0.226 176.325 176.094 0.009 0.000 1.040 77 V CA -0.527 61.779 62.300 0.011 0.000 0.913 77 V CB 1.819 33.646 31.823 0.006 0.000 0.992 77 V HN 0.662 nan 8.190 nan 0.000 0.449 78 V N 1.816 121.734 119.914 0.006 0.000 3.253 78 V HA 0.444 4.565 4.120 0.001 0.000 0.320 78 V C 0.110 176.204 176.094 0.001 0.000 1.442 78 V CA -0.044 62.259 62.300 0.005 0.000 1.097 78 V CB -0.135 31.692 31.823 0.006 0.000 1.008 78 V HN 0.997 nan 8.190 nan 0.000 0.463 79 E N 1.191 121.391 120.200 -0.001 0.000 2.933 79 E HA 0.236 4.587 4.350 0.001 0.000 0.372 79 E C -1.097 175.500 176.600 -0.005 0.000 1.011 79 E CA -0.408 55.990 56.400 -0.004 0.000 0.704 79 E CB 0.502 30.198 29.700 -0.006 0.000 1.423 79 E HN 0.318 nan 8.360 nan 0.000 0.420 80 K N 3.124 123.521 120.400 -0.004 0.000 2.228 80 K HA 0.685 5.005 4.320 0.001 0.000 0.284 80 K C 0.227 176.823 176.600 -0.007 0.000 1.088 80 K CA 0.331 56.615 56.287 -0.005 0.000 0.941 80 K CB 0.622 33.120 32.500 -0.004 0.000 1.158 80 K HN 0.686 nan 8.250 nan 0.000 0.438 81 A N 0.744 123.558 122.820 -0.010 0.000 6.848 81 A HA -0.151 4.169 4.320 0.001 0.000 0.247 81 A C -0.004 177.574 177.584 -0.010 0.000 2.199 81 A CA 0.163 52.194 52.037 -0.011 0.000 0.681 81 A CB -1.059 17.935 19.000 -0.010 0.000 1.069 81 A HN 0.602 nan 8.150 nan 0.000 0.381 82 V N 0.000 119.908 119.914 -0.011 0.000 2.409 82 V HA 0.000 4.121 4.120 0.001 0.000 0.244 82 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 82 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556