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 3ofb_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 0.000 176.614 176.600 0.024 0.000 0.988 3 K CA 0.000 56.299 56.287 0.019 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 I N 0.834 121.421 120.570 0.027 0.000 4.248 4 I HA 0.398 4.568 4.170 0.000 0.000 0.223 4 I C 0.550 176.699 176.117 0.054 0.000 1.538 4 I CA -1.398 59.921 61.300 0.031 0.000 0.932 4 I CB 0.283 38.293 38.000 0.018 0.000 1.749 4 I HN 0.599 nan 8.210 nan 0.000 0.762 5 R N 1.550 122.092 120.500 0.071 0.000 2.446 5 R HA 0.025 4.365 4.340 0.000 0.000 0.314 5 R C -0.468 175.927 176.300 0.159 0.000 1.003 5 R CA 0.288 56.461 56.100 0.121 0.000 1.018 5 R CB 0.046 30.446 30.300 0.166 0.000 0.945 5 R HN 0.579 nan 8.270 nan 0.000 0.419 6 T N 5.931 120.556 114.554 0.118 0.000 2.963 6 T HA 0.251 4.601 4.350 0.000 0.000 0.343 6 T C -0.113 174.630 174.700 0.072 0.000 1.146 6 T CA -0.854 61.305 62.100 0.099 0.000 1.016 6 T CB 0.235 69.140 68.868 0.061 0.000 1.046 6 T HN 0.306 nan 8.240 nan 0.000 0.496 7 L N 3.930 125.193 121.223 0.067 0.000 2.331 7 L HA 0.428 4.768 4.340 0.000 0.000 0.278 7 L C 0.457 177.313 176.870 -0.022 0.000 1.106 7 L CA -0.259 54.571 54.840 -0.016 0.000 0.824 7 L CB 1.098 43.071 42.059 -0.144 0.000 1.142 7 L HN 0.724 nan 8.230 nan 0.000 0.443 8 Q N 1.734 121.518 119.800 -0.026 0.000 2.368 8 Q HA 0.584 4.924 4.340 0.000 0.000 0.256 8 Q C -0.192 175.785 176.000 -0.038 0.000 0.980 8 Q CA -0.148 55.641 55.803 -0.022 0.000 0.887 8 Q CB 1.594 30.326 28.738 -0.010 0.000 1.221 8 Q HN 0.802 nan 8.270 nan 0.000 0.458 9 G N 2.304 111.077 108.800 -0.045 0.000 2.658 9 G HA2 0.588 4.548 3.960 0.000 0.000 0.292 9 G HA3 0.588 4.548 3.960 0.000 0.000 0.292 9 G C -1.587 173.288 174.900 -0.041 0.000 1.320 9 G CA -0.904 44.163 45.100 -0.055 0.000 0.933 9 G HN 0.536 nan 8.290 nan 0.000 0.476 10 R N 0.939 121.414 120.500 -0.041 0.000 2.360 10 R HA 0.504 4.844 4.340 0.000 0.000 0.318 10 R C -0.408 175.868 176.300 -0.039 0.000 0.950 10 R CA -0.473 55.608 56.100 -0.033 0.000 0.837 10 R CB 1.392 31.678 30.300 -0.024 0.000 1.165 10 R HN 0.324 nan 8.270 nan 0.000 0.458 11 V N 4.475 124.367 119.914 -0.036 0.000 2.953 11 V HA -0.072 4.048 4.120 0.000 0.000 0.304 11 V C 0.840 176.911 176.094 -0.039 0.000 1.138 11 V CA 0.568 62.844 62.300 -0.041 0.000 1.266 11 V CB 1.316 33.119 31.823 -0.034 0.000 0.923 11 V HN 0.752 nan 8.190 nan 0.000 0.505 12 V N 2.650 122.535 119.914 -0.047 0.000 3.869 12 V HA 0.346 4.466 4.120 0.000 0.000 0.310 12 V C 0.096 176.161 176.094 -0.047 0.000 1.641 12 V CA 0.735 63.010 62.300 -0.041 0.000 1.269 12 V CB 0.856 32.657 31.823 -0.037 0.000 0.997 12 V HN 0.970 nan 8.190 nan 0.000 0.435 13 S N 0.171 115.836 115.700 -0.060 0.000 2.673 13 S HA 0.417 4.887 4.470 0.000 0.000 0.256 13 S C -0.881 173.685 174.600 -0.057 0.000 1.141 13 S CA -0.145 58.017 58.200 -0.064 0.000 1.109 13 S CB 1.335 64.475 63.200 -0.100 0.000 1.101 13 S HN 0.332 nan 8.310 nan 0.000 0.471 14 D N 3.238 123.615 120.400 -0.039 0.000 2.895 14 D HA 0.402 5.042 4.640 0.000 0.000 0.258 14 D C 0.917 177.203 176.300 -0.025 0.000 1.311 14 D CA -0.207 53.774 54.000 -0.032 0.000 0.843 14 D CB 0.371 41.156 40.800 -0.026 0.000 1.055 14 D HN 0.333 nan 8.370 nan 0.000 0.486 15 K N -0.463 119.922 120.400 -0.026 0.000 2.344 15 K HA 0.253 4.573 4.320 0.000 0.000 0.200 15 K C 0.848 177.445 176.600 -0.006 0.000 1.132 15 K CA 0.254 56.532 56.287 -0.015 0.000 0.935 15 K CB 0.086 32.578 32.500 -0.013 0.000 1.089 15 K HN 0.274 nan 8.250 nan 0.000 0.496 16 M N 2.271 121.867 119.600 -0.006 0.000 2.248 16 M HA 0.036 4.516 4.480 0.000 0.000 0.337 16 M C 0.174 176.484 176.300 0.018 0.000 1.121 16 M CA 0.384 55.691 55.300 0.013 0.000 1.155 16 M CB 0.409 33.024 32.600 0.025 0.000 1.514 16 M HN -0.083 nan 8.290 nan 0.000 0.452 17 E N 3.210 123.428 120.200 0.029 0.000 2.238 17 E HA 0.003 4.353 4.350 0.000 0.000 0.264 17 E C -0.125 176.504 176.600 0.049 0.000 1.136 17 E CA 0.281 56.700 56.400 0.031 0.000 0.929 17 E CB 0.103 29.824 29.700 0.035 0.000 1.010 17 E HN 0.539 nan 8.360 nan 0.000 0.440 18 K N 0.194 120.604 120.400 0.018 0.000 3.446 18 K HA -0.162 4.158 4.320 0.000 0.000 0.312 18 K C -0.486 176.107 176.600 -0.012 0.000 1.329 18 K CA 1.018 57.297 56.287 -0.013 0.000 0.935 18 K CB -1.288 31.250 32.500 0.063 0.000 1.281 18 K HN 0.671 nan 8.250 nan 0.000 0.457 19 S N -0.256 115.463 115.700 0.031 0.000 2.588 19 S HA 0.832 5.302 4.470 0.000 0.000 0.269 19 S C -1.027 173.574 174.600 0.002 0.000 1.157 19 S CA -0.894 57.340 58.200 0.056 0.000 0.824 19 S CB 2.725 66.028 63.200 0.171 0.000 1.126 19 S HN 0.396 nan 8.310 nan 0.000 0.464 20 I N -1.149 119.408 120.570 -0.021 0.000 2.827 20 I HA 0.625 4.795 4.170 0.000 0.000 0.298 20 I C -1.796 174.232 176.117 -0.148 0.000 1.235 20 I CA -0.966 60.289 61.300 -0.075 0.000 1.021 20 I CB 1.567 39.535 38.000 -0.054 0.000 1.259 20 I HN 0.531 nan 8.210 nan 0.000 0.427 21 V N 6.224 126.004 119.914 -0.222 0.000 2.339 21 V HA 0.286 4.406 4.120 0.000 0.000 0.261 21 V C 0.438 176.435 176.094 -0.161 0.000 1.058 21 V CA -0.356 61.755 62.300 -0.316 0.000 0.897 21 V CB 0.858 32.435 31.823 -0.410 0.000 1.052 21 V HN 0.521 nan 8.190 nan 0.000 0.480 22 V N 4.412 124.251 119.914 -0.126 0.000 2.644 22 V HA 0.784 4.904 4.120 0.000 0.000 0.295 22 V C 0.576 176.612 176.094 -0.097 0.000 1.053 22 V CA -0.289 61.953 62.300 -0.097 0.000 0.987 22 V CB 1.737 33.504 31.823 -0.093 0.000 1.006 22 V HN 0.893 nan 8.190 nan 0.000 0.472 23 A N 4.620 127.392 122.820 -0.080 0.000 2.330 23 A HA 0.950 5.270 4.320 0.000 0.000 0.329 23 A C -1.104 176.433 177.584 -0.080 0.000 1.135 23 A CA -0.542 51.451 52.037 -0.073 0.000 0.817 23 A CB 1.103 20.073 19.000 -0.049 0.000 1.269 23 A HN 0.643 nan 8.150 nan 0.000 0.469 24 I N 1.134 121.656 120.570 -0.080 0.000 2.497 24 I HA 0.269 4.439 4.170 0.000 0.000 0.284 24 I C -0.299 175.791 176.117 -0.046 0.000 1.060 24 I CA 0.167 61.423 61.300 -0.073 0.000 1.071 24 I CB 2.001 39.934 38.000 -0.113 0.000 1.216 24 I HN 0.745 nan 8.210 nan 0.000 0.442 25 E N 6.171 126.357 120.200 -0.023 0.000 2.283 25 E HA 0.795 5.145 4.350 0.000 0.000 0.267 25 E C -0.415 176.197 176.600 0.021 0.000 1.045 25 E CA -0.867 55.529 56.400 -0.007 0.000 0.884 25 E CB 1.497 31.202 29.700 0.009 0.000 1.106 25 E HN 0.529 nan 8.360 nan 0.000 0.408 26 R N 0.562 121.076 120.500 0.024 0.000 2.733 26 R HA 0.452 4.792 4.340 0.000 0.000 0.272 26 R C -1.546 174.796 176.300 0.071 0.000 1.029 26 R CA -0.873 55.272 56.100 0.074 0.000 0.888 26 R CB 0.802 31.125 30.300 0.039 0.000 1.251 26 R HN 0.365 nan 8.270 nan 0.000 0.464 27 F N 1.164 121.099 119.950 -0.025 0.000 2.366 27 F HA 0.350 4.877 4.527 0.000 0.000 0.366 27 F C -0.338 175.529 175.800 0.111 0.000 1.096 27 F CA -0.749 57.247 58.000 -0.007 0.000 1.060 27 F CB 2.260 41.138 39.000 -0.203 0.000 1.282 27 F HN 0.297 nan 8.300 nan 0.000 0.450 28 V N 6.200 126.258 119.914 0.240 0.000 2.311 28 V HA 0.378 4.498 4.120 0.000 0.000 0.275 28 V C -0.133 176.160 176.094 0.331 0.000 1.022 28 V CA -0.848 61.604 62.300 0.253 0.000 0.830 28 V CB 0.673 32.547 31.823 0.085 0.000 1.012 28 V HN 0.546 nan 8.190 nan 0.000 0.452 29 K N 6.212 126.872 120.400 0.434 0.000 2.405 29 K HA -0.081 4.239 4.320 0.000 0.000 0.273 29 K C 0.224 176.813 176.600 -0.018 0.000 1.116 29 K CA 0.689 56.938 56.287 -0.064 0.000 1.155 29 K CB -0.453 31.914 32.500 -0.222 0.000 0.858 29 K HN 0.863 nan 8.250 nan 0.000 0.477 30 H N 6.009 125.037 119.070 -0.071 0.000 3.001 30 H HA -0.010 4.546 4.556 0.000 0.000 0.334 30 H C -1.685 173.598 175.328 -0.074 0.000 1.034 30 H CA -1.209 54.819 56.048 -0.033 0.000 1.420 30 H CB 0.836 30.614 29.762 0.026 0.000 1.405 30 H HN 0.527 nan 8.280 nan 0.000 0.593 31 P HA -0.208 nan 4.420 nan 0.000 0.202 31 P C 1.509 178.791 177.300 -0.030 0.000 1.121 31 P CA 1.927 64.904 63.100 -0.205 0.000 0.939 31 P CB 0.012 31.498 31.700 -0.356 0.000 0.761 32 I N -4.978 115.574 120.570 -0.029 0.000 3.444 32 I HA -0.033 4.137 4.170 0.000 0.000 0.287 32 I C 1.278 177.185 176.117 -0.350 0.000 1.302 32 I CA 1.223 62.355 61.300 -0.279 0.000 1.368 32 I CB -0.730 36.964 38.000 -0.510 0.000 1.048 32 I HN 0.082 nan 8.210 nan 0.000 0.487 33 Y N 0.802 121.189 120.300 0.145 0.000 2.476 33 Y HA 0.373 4.923 4.550 0.000 0.000 0.274 33 Y C 1.829 177.712 175.900 -0.029 0.000 1.120 33 Y CA 0.028 58.111 58.100 -0.030 0.000 1.214 33 Y CB 0.806 39.138 38.460 -0.213 0.000 1.285 33 Y HN 0.132 nan 8.280 nan 0.000 0.520 34 G N 1.648 110.525 108.800 0.128 0.000 2.149 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 34 G C -0.243 174.600 174.900 -0.096 0.000 1.018 34 G CA -0.068 45.018 45.100 -0.022 0.000 0.728 34 G HN 0.123 nan 8.290 nan 0.000 0.508 35 K N -0.032 120.359 120.400 -0.014 0.000 2.244 35 K HA 0.575 4.895 4.320 0.000 0.000 0.260 35 K C -0.580 176.051 176.600 0.052 0.000 0.951 35 K CA -1.063 55.221 56.287 -0.005 0.000 0.826 35 K CB 0.521 33.044 32.500 0.038 0.000 1.108 35 K HN -0.066 nan 8.250 nan 0.000 0.433 36 F N 5.548 125.614 119.950 0.193 0.000 2.468 36 F HA 0.190 4.717 4.527 0.000 0.000 0.356 36 F C 0.890 176.763 175.800 0.122 0.000 1.167 36 F CA -0.548 57.626 58.000 0.289 0.000 1.135 36 F CB -0.175 39.128 39.000 0.506 0.000 1.197 36 F HN 0.356 nan 8.300 nan 0.000 0.569 37 I N 2.313 122.938 120.570 0.091 0.000 2.676 37 I HA 0.477 4.647 4.170 0.000 0.000 0.309 37 I C -0.165 175.564 176.117 -0.647 0.000 0.990 37 I CA -0.965 60.213 61.300 -0.204 0.000 1.168 37 I CB 1.170 39.152 38.000 -0.031 0.000 1.343 37 I HN 0.108 nan 8.210 nan 0.000 0.482 38 K N 3.729 123.774 120.400 -0.592 0.000 2.258 38 K HA 0.378 4.699 4.320 0.000 0.000 0.264 38 K C -0.645 175.804 176.600 -0.251 0.000 1.007 38 K CA -0.309 55.665 56.287 -0.521 0.000 0.941 38 K CB 0.940 33.273 32.500 -0.279 0.000 0.966 38 K HN 0.595 nan 8.250 nan 0.000 0.480 39 R N -0.076 120.318 120.500 -0.177 0.000 2.584 39 R HA 0.232 4.572 4.340 0.000 0.000 0.276 39 R C -1.100 175.164 176.300 -0.060 0.000 1.046 39 R CA -0.320 55.726 56.100 -0.090 0.000 0.906 39 R CB 1.505 31.765 30.300 -0.066 0.000 1.215 39 R HN 0.807 nan 8.270 nan 0.000 0.449 40 T N -1.042 113.485 114.554 -0.044 0.000 2.940 40 T HA 0.764 5.114 4.350 0.000 0.000 0.288 40 T C -0.567 174.111 174.700 -0.036 0.000 1.033 40 T CA -0.684 61.394 62.100 -0.038 0.000 1.033 40 T CB 1.949 70.798 68.868 -0.032 0.000 1.079 40 T HN 0.387 nan 8.240 nan 0.000 0.496 41 T N 1.822 116.348 114.554 -0.046 0.000 3.170 41 T HA 0.367 4.717 4.350 0.000 0.000 0.315 41 T C -0.890 173.770 174.700 -0.067 0.000 0.967 41 T CA -0.943 61.126 62.100 -0.053 0.000 1.024 41 T CB 0.898 69.726 68.868 -0.067 0.000 1.018 41 T HN 0.635 nan 8.240 nan 0.000 0.449 42 K N 3.162 123.542 120.400 -0.034 0.000 2.250 42 K HA 0.465 4.785 4.320 0.000 0.000 0.280 42 K C -0.609 176.003 176.600 0.021 0.000 1.098 42 K CA -0.770 55.508 56.287 -0.015 0.000 0.916 42 K CB 0.447 32.962 32.500 0.024 0.000 1.209 42 K HN 0.198 nan 8.250 nan 0.000 0.461 43 L N 2.872 124.058 121.223 -0.062 0.000 2.357 43 L HA 0.228 4.568 4.340 0.000 0.000 0.273 43 L C -0.005 176.927 176.870 0.104 0.000 1.080 43 L CA -0.470 54.329 54.840 -0.068 0.000 0.803 43 L CB 0.485 42.275 42.059 -0.447 0.000 1.174 43 L HN 0.472 nan 8.230 nan 0.000 0.443 44 H N 1.404 120.470 119.070 -0.006 0.000 2.705 44 H HA 0.560 5.116 4.556 0.000 0.000 0.291 44 H C -0.533 174.872 175.328 0.127 0.000 1.085 44 H CA -0.385 55.697 56.048 0.057 0.000 1.357 44 H CB 0.768 30.576 29.762 0.075 0.000 1.419 44 H HN 0.239 nan 8.280 nan 0.000 0.462 45 V N 2.827 122.828 119.914 0.146 0.000 2.919 45 V HA 0.324 4.444 4.120 0.000 0.000 0.316 45 V C -0.408 175.802 176.094 0.192 0.000 1.077 45 V CA -0.984 61.431 62.300 0.192 0.000 0.977 45 V CB 2.000 33.889 31.823 0.110 0.000 1.039 45 V HN 0.844 nan 8.190 nan 0.000 0.441 46 H N 1.738 120.867 119.070 0.099 0.000 2.667 46 H HA 0.681 5.237 4.556 0.000 0.000 0.353 46 H C -1.649 173.710 175.328 0.052 0.000 1.072 46 H CA -0.647 55.441 56.048 0.067 0.000 1.214 46 H CB 1.702 31.508 29.762 0.073 0.000 1.600 46 H HN 0.793 nan 8.280 nan 0.000 0.527 47 D N 4.187 124.290 120.400 -0.495 0.000 2.346 47 D HA 0.092 4.732 4.640 0.000 0.000 0.255 47 D C 0.241 176.292 176.300 -0.414 0.000 1.276 47 D CA -0.675 53.091 54.000 -0.390 0.000 0.941 47 D CB 1.196 41.906 40.800 -0.150 0.000 1.199 47 D HN 0.567 nan 8.370 nan 0.000 0.537 48 E N 1.416 121.338 120.200 -0.464 0.000 2.331 48 E HA -0.158 4.192 4.350 0.000 0.000 0.199 48 E C 0.795 177.337 176.600 -0.097 0.000 1.008 48 E CA 0.571 56.856 56.400 -0.191 0.000 0.843 48 E CB 0.007 29.686 29.700 -0.036 0.000 0.761 48 E HN 0.621 nan 8.360 nan 0.000 0.507 49 N N 0.903 119.547 118.700 -0.094 0.000 2.166 49 N HA -0.142 4.598 4.740 0.000 0.000 0.186 49 N C 0.275 175.752 175.510 -0.054 0.000 1.019 49 N CA 0.528 53.545 53.050 -0.054 0.000 0.856 49 N CB 0.010 38.471 38.487 -0.043 0.000 0.993 49 N HN 0.034 nan 8.380 nan 0.000 0.426 50 N N 0.147 118.801 118.700 -0.077 0.000 2.741 50 N HA -0.169 4.571 4.740 0.000 0.000 0.251 50 N C 0.205 175.691 175.510 -0.041 0.000 1.112 50 N CA 0.804 53.818 53.050 -0.060 0.000 0.750 50 N CB -0.870 37.590 38.487 -0.045 0.000 1.119 50 N HN 0.544 nan 8.380 nan 0.000 0.561 51 E N -0.175 120.002 120.200 -0.039 0.000 2.051 51 E HA -0.167 4.183 4.350 0.000 0.000 0.192 51 E C 1.804 178.388 176.600 -0.027 0.000 0.991 51 E CA 1.275 57.658 56.400 -0.027 0.000 0.799 51 E CB -0.851 28.835 29.700 -0.023 0.000 0.748 51 E HN 0.713 nan 8.360 nan 0.000 0.449 52 C N 0.448 119.729 119.300 -0.033 0.000 0.170 52 C HA -0.074 4.386 4.460 0.000 0.000 0.017 52 C C 1.346 176.321 174.990 -0.025 0.000 0.171 52 C CA 0.119 59.118 59.018 -0.032 0.000 0.499 52 C CB -1.768 25.950 27.740 -0.036 0.000 3.212 52 C HN 1.029 nan 8.230 nan 0.000 1.118 53 G N -0.224 108.561 108.800 -0.025 0.000 3.224 53 G HA2 0.331 4.291 3.960 0.000 0.000 0.684 53 G HA3 0.331 4.291 3.960 0.000 0.000 0.684 53 G C -0.695 174.192 174.900 -0.022 0.000 1.180 53 G CA -0.034 45.054 45.100 -0.021 0.000 1.099 53 G HN 2.381 nan 8.290 nan 0.000 0.476 54 I N 2.073 122.630 120.570 -0.022 0.000 2.741 54 I HA 0.381 4.551 4.170 0.000 0.000 0.288 54 I C 1.403 177.508 176.117 -0.019 0.000 1.192 54 I CA 2.253 63.539 61.300 -0.023 0.000 1.426 54 I CB 0.526 38.512 38.000 -0.022 0.000 1.367 54 I HN 2.234 nan 8.210 nan 0.000 0.563 55 G N 4.544 113.332 108.800 -0.020 0.000 2.284 55 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 55 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 55 G C 0.080 174.971 174.900 -0.016 0.000 1.009 55 G CA 0.124 45.215 45.100 -0.016 0.000 0.625 55 G HN 0.673 nan 8.290 nan 0.000 0.501 56 D N -0.059 120.331 120.400 -0.017 0.000 2.312 56 D HA 0.495 5.135 4.640 0.000 0.000 0.244 56 D C 0.529 176.819 176.300 -0.017 0.000 1.328 56 D CA 0.257 54.248 54.000 -0.015 0.000 0.965 56 D CB 0.883 41.673 40.800 -0.015 0.000 1.140 56 D HN 0.335 nan 8.370 nan 0.000 0.523 57 V N 0.325 120.231 119.914 -0.015 0.000 2.656 57 V HA 0.469 4.589 4.120 0.000 0.000 0.307 57 V C 0.077 176.163 176.094 -0.014 0.000 1.051 57 V CA -0.663 61.628 62.300 -0.016 0.000 0.893 57 V CB 1.734 33.550 31.823 -0.013 0.000 0.999 57 V HN 0.427 nan 8.190 nan 0.000 0.426 58 V N 1.933 121.837 119.914 -0.016 0.000 3.204 58 V HA 0.899 5.019 4.120 0.000 0.000 0.316 58 V C -0.699 175.393 176.094 -0.004 0.000 1.160 58 V CA -0.954 61.341 62.300 -0.010 0.000 1.044 58 V CB 2.070 33.886 31.823 -0.012 0.000 1.136 58 V HN 0.893 nan 8.190 nan 0.000 0.455 59 E N 1.834 122.040 120.200 0.011 0.000 2.373 59 E HA 0.519 4.870 4.350 0.000 0.000 0.251 59 E C -0.994 175.640 176.600 0.057 0.000 0.923 59 E CA -0.572 55.844 56.400 0.027 0.000 0.798 59 E CB 1.103 30.820 29.700 0.028 0.000 1.303 59 E HN 0.960 nan 8.360 nan 0.000 0.412 60 I N 1.819 122.432 120.570 0.072 0.000 2.493 60 I HA 0.698 4.868 4.170 0.000 0.000 0.298 60 I C -0.633 175.675 176.117 0.318 0.000 0.998 60 I CA -0.951 60.445 61.300 0.160 0.000 1.137 60 I CB 1.525 39.598 38.000 0.120 0.000 1.310 60 I HN 0.637 nan 8.210 nan 0.000 0.445 61 R N 3.554 124.287 120.500 0.388 0.000 2.854 61 R HA 0.578 4.918 4.340 0.000 0.000 0.271 61 R C -0.810 175.643 176.300 0.255 0.000 0.996 61 R CA -0.805 55.523 56.100 0.380 0.000 0.961 61 R CB 2.014 32.404 30.300 0.150 0.000 1.182 61 R HN 0.777 nan 8.270 nan 0.000 0.479 62 E N 1.286 121.264 120.200 -0.370 0.000 2.313 62 E HA 0.294 4.644 4.350 0.000 0.000 0.276 62 E C -0.582 175.714 176.600 -0.507 0.000 1.031 62 E CA -0.680 55.035 56.400 -1.142 0.000 0.857 62 E CB 0.885 29.656 29.700 -1.549 0.000 1.040 62 E HN 0.765 nan 8.360 nan 0.000 0.408 63 C N 2.359 121.388 119.300 -0.451 0.000 3.295 63 C HA 0.626 5.086 4.460 0.000 0.000 0.370 63 C C -0.080 174.786 174.990 -0.207 0.000 1.974 63 C CA -1.192 57.687 59.018 -0.231 0.000 1.282 63 C CB 0.200 27.871 27.740 -0.115 0.000 2.380 63 C HN 1.014 nan 8.230 nan 0.000 0.443 64 R N 2.051 122.473 120.500 -0.129 0.000 2.623 64 R HA 0.335 4.676 4.340 0.000 0.000 0.271 64 R C -2.212 174.029 176.300 -0.100 0.000 1.043 64 R CA -0.117 55.920 56.100 -0.104 0.000 1.083 64 R CB 0.119 30.374 30.300 -0.075 0.000 0.974 64 R HN 0.626 nan 8.270 nan 0.000 0.436 65 P HA -0.091 nan 4.420 nan 0.000 0.258 65 P C 0.032 177.294 177.300 -0.063 0.000 1.187 65 P CA 0.541 63.605 63.100 -0.061 0.000 0.767 65 P CB 0.431 32.103 31.700 -0.046 0.000 0.770 66 L N 1.849 123.033 121.223 -0.066 0.000 2.298 66 L HA 0.048 4.388 4.340 0.000 0.000 0.209 66 L C 1.219 178.047 176.870 -0.070 0.000 1.084 66 L CA 0.794 55.567 54.840 -0.110 0.000 0.816 66 L CB -0.230 41.706 42.059 -0.205 0.000 0.967 66 L HN 0.489 nan 8.230 nan 0.000 0.460 67 S N -1.685 113.999 115.700 -0.027 0.000 2.636 67 S HA 0.167 4.637 4.470 0.000 0.000 0.266 67 S C -0.822 173.779 174.600 0.001 0.000 1.147 67 S CA -1.052 57.142 58.200 -0.009 0.000 0.815 67 S CB 1.611 64.815 63.200 0.006 0.000 1.119 67 S HN 0.090 nan 8.310 nan 0.000 0.470 68 K N 1.540 121.938 120.400 -0.003 0.000 2.367 68 K HA 0.173 4.493 4.320 0.000 0.000 0.275 68 K C 0.928 177.515 176.600 -0.022 0.000 1.125 68 K CA 1.437 57.718 56.287 -0.011 0.000 1.133 68 K CB -1.159 31.334 32.500 -0.012 0.000 0.875 68 K HN 1.496 nan 8.250 nan 0.000 0.467 69 T N -0.267 114.270 114.554 -0.029 0.000 7.327 69 T HA -0.187 4.163 4.350 0.000 0.000 0.293 69 T C -0.184 174.538 174.700 0.035 0.000 2.125 69 T CA 0.536 62.590 62.100 -0.077 0.000 3.588 69 T CB -1.301 67.403 68.868 -0.273 0.000 1.218 69 T HN 0.677 nan 8.240 nan 0.000 0.688 70 K N 1.784 122.237 120.400 0.090 0.000 2.310 70 K HA 0.623 4.943 4.320 0.000 0.000 0.290 70 K C -0.004 176.670 176.600 0.123 0.000 1.077 70 K CA 0.317 56.702 56.287 0.163 0.000 0.922 70 K CB 0.935 33.510 32.500 0.125 0.000 1.057 70 K HN 0.320 nan 8.250 nan 0.000 0.479 71 S N 2.277 118.107 115.700 0.216 0.000 3.053 71 S HA 0.165 4.635 4.470 0.000 0.000 0.255 71 S C -1.254 173.299 174.600 -0.077 0.000 0.976 71 S CA -0.663 57.569 58.200 0.053 0.000 1.159 71 S CB 0.259 63.450 63.200 -0.014 0.000 1.110 71 S HN 0.496 nan 8.310 nan 0.000 0.633 72 W N 0.339 121.673 121.300 0.056 0.000 3.031 72 W HA 0.689 5.349 4.660 0.000 0.000 0.337 72 W C -0.080 176.493 176.519 0.091 0.000 1.187 72 W CA -0.541 56.840 57.345 0.061 0.000 1.166 72 W CB 1.081 30.576 29.460 0.058 0.000 1.437 72 W HN -0.146 nan 8.180 nan 0.000 0.551 73 T N 2.071 116.811 114.554 0.310 0.000 2.893 73 T HA 0.503 4.853 4.350 0.000 0.000 0.291 73 T C -1.379 173.430 174.700 0.181 0.000 1.028 73 T CA -0.642 61.603 62.100 0.241 0.000 0.995 73 T CB 0.710 69.698 68.868 0.201 0.000 1.051 73 T HN 0.292 nan 8.240 nan 0.000 0.470 74 L N 5.749 127.041 121.223 0.114 0.000 2.462 74 L HA 0.336 4.676 4.340 0.000 0.000 0.272 74 L C 1.041 177.946 176.870 0.057 0.000 1.166 74 L CA 0.580 55.459 54.840 0.065 0.000 0.880 74 L CB 0.993 43.060 42.059 0.012 0.000 1.142 74 L HN 0.595 nan 8.230 nan 0.000 0.473 75 V N 3.013 122.962 119.914 0.058 0.000 3.432 75 V HA 0.502 4.622 4.120 0.000 0.000 0.298 75 V C -0.031 176.082 176.094 0.032 0.000 1.464 75 V CA 0.342 62.671 62.300 0.048 0.000 1.046 75 V CB -0.348 31.512 31.823 0.062 0.000 0.887 75 V HN 0.958 nan 8.190 nan 0.000 0.441 76 R N -1.148 119.368 120.500 0.026 0.000 4.106 76 R HA 0.461 4.801 4.340 0.000 0.000 0.252 76 R C -2.288 174.019 176.300 0.011 0.000 0.977 76 R CA -0.529 55.581 56.100 0.016 0.000 1.118 76 R CB 0.505 30.815 30.300 0.017 0.000 1.237 76 R HN -0.035 nan 8.270 nan 0.000 0.587 77 V N 2.799 122.716 119.914 0.004 0.000 2.837 77 V HA 0.550 4.670 4.120 0.000 0.000 0.310 77 V C 0.689 176.783 176.094 -0.000 0.000 1.059 77 V CA -0.385 61.915 62.300 -0.000 0.000 1.004 77 V CB 1.612 33.432 31.823 -0.005 0.000 1.045 77 V HN 0.661 nan 8.190 nan 0.000 0.465 78 V N 1.528 121.441 119.914 -0.002 0.000 6.976 78 V HA 0.310 4.430 4.120 0.000 0.000 0.265 78 V C -0.116 175.975 176.094 -0.005 0.000 1.690 78 V CA -0.809 61.489 62.300 -0.003 0.000 0.585 78 V CB 0.096 31.917 31.823 -0.003 0.000 1.621 78 V HN 0.835 nan 8.190 nan 0.000 0.353 79 E N 1.774 121.970 120.200 -0.005 0.000 2.175 79 E HA -0.011 4.339 4.350 0.000 0.000 0.247 79 E C 1.013 177.608 176.600 -0.007 0.000 1.259 79 E CA 0.035 56.432 56.400 -0.006 0.000 0.969 79 E CB -0.166 29.530 29.700 -0.006 0.000 1.051 79 E HN 0.546 nan 8.360 nan 0.000 0.448 80 K N 3.112 123.508 120.400 -0.007 0.000 2.002 80 K HA -0.033 4.287 4.320 0.000 0.000 0.209 80 K C 0.897 177.492 176.600 -0.008 0.000 1.048 80 K CA 0.638 56.920 56.287 -0.009 0.000 0.930 80 K CB -0.508 31.987 32.500 -0.008 0.000 0.714 80 K HN 0.421 nan 8.250 nan 0.000 0.438 81 A N 0.222 123.037 122.820 -0.007 0.000 6.131 81 A HA -0.029 4.291 4.320 0.000 0.000 0.421 81 A C -0.048 177.532 177.584 -0.007 0.000 1.585 81 A CA 0.413 52.446 52.037 -0.007 0.000 0.641 81 A CB -1.105 17.891 19.000 -0.006 0.000 2.282 81 A HN 0.701 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 31.820 31.823 -0.006 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556