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 3ofx_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 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.507 32.500 0.012 0.000 1.064 4 I N 2.095 122.665 120.570 -0.001 0.000 2.437 4 I HA 0.443 4.613 4.170 -0.000 0.000 0.279 4 I C -0.502 175.623 176.117 0.013 0.000 1.028 4 I CA 0.033 61.332 61.300 -0.003 0.000 1.142 4 I CB 1.030 39.015 38.000 -0.024 0.000 1.266 4 I HN 0.685 nan 8.210 nan 0.000 0.461 5 R N 1.955 122.474 120.500 0.032 0.000 1.449 5 R HA -0.081 4.259 4.340 -0.000 0.000 0.409 5 R C -0.425 175.929 176.300 0.089 0.000 1.293 5 R CA 0.534 56.670 56.100 0.060 0.000 1.031 5 R CB -1.234 29.106 30.300 0.067 0.000 3.144 5 R HN 0.760 nan 8.270 nan 0.000 0.495 6 T N 0.870 115.473 114.554 0.081 0.000 2.733 6 T HA 0.614 4.964 4.350 -0.000 0.000 0.294 6 T C -0.062 174.694 174.700 0.095 0.000 0.956 6 T CA -0.954 61.197 62.100 0.084 0.000 0.987 6 T CB 1.067 69.969 68.868 0.056 0.000 0.920 6 T HN 0.257 nan 8.240 nan 0.000 0.470 7 L N 4.025 125.320 121.223 0.120 0.000 2.305 7 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 7 L C 0.732 177.626 176.870 0.039 0.000 1.013 7 L CA -0.265 54.620 54.840 0.076 0.000 0.819 7 L CB 1.723 43.826 42.059 0.073 0.000 1.227 7 L HN 0.691 nan 8.230 nan 0.000 0.417 8 Q N 1.988 121.796 119.800 0.013 0.000 2.997 8 Q HA 0.693 5.033 4.340 -0.000 0.000 0.214 8 Q C 0.089 176.075 176.000 -0.023 0.000 1.153 8 Q CA 0.060 55.865 55.803 0.004 0.000 0.478 8 Q CB 0.125 28.867 28.738 0.007 0.000 5.352 8 Q HN 0.755 nan 8.270 nan 0.000 0.337 9 G N 0.671 109.456 108.800 -0.025 0.000 2.911 9 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 9 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 9 G C -0.406 174.474 174.900 -0.034 0.000 1.136 9 G CA -0.097 44.977 45.100 -0.043 0.000 0.764 9 G HN 0.561 nan 8.290 nan 0.000 0.626 10 R N 0.641 121.120 120.500 -0.035 0.000 2.745 10 R HA 0.771 5.111 4.340 -0.000 0.000 0.251 10 R C 0.904 177.185 176.300 -0.031 0.000 1.257 10 R CA -0.076 56.008 56.100 -0.026 0.000 1.102 10 R CB 0.089 30.375 30.300 -0.023 0.000 1.151 10 R HN 0.517 nan 8.270 nan 0.000 0.571 11 V N -1.692 118.208 119.914 -0.023 0.000 6.766 11 V HA 0.152 4.272 4.120 -0.000 0.000 0.251 11 V C 1.118 177.197 176.094 -0.026 0.000 1.654 11 V CA 0.260 62.547 62.300 -0.021 0.000 0.631 11 V CB 0.452 32.270 31.823 -0.009 0.000 1.566 11 V HN 0.751 nan 8.190 nan 0.000 0.354 12 V N -2.202 117.702 119.914 -0.016 0.000 3.382 12 V HA 0.323 4.443 4.120 -0.000 0.000 0.214 12 V C -0.398 175.692 176.094 -0.007 0.000 1.651 12 V CA 0.996 63.287 62.300 -0.015 0.000 0.975 12 V CB 0.779 32.594 31.823 -0.013 0.000 1.008 12 V HN 1.102 nan 8.190 nan 0.000 0.478 13 S N -0.171 115.528 115.700 -0.003 0.000 2.709 13 S HA 0.261 4.731 4.470 -0.000 0.000 0.305 13 S C -0.285 174.315 174.600 0.000 0.000 0.974 13 S CA 0.432 58.632 58.200 -0.001 0.000 0.837 13 S CB 1.146 64.347 63.200 0.001 0.000 1.032 13 S HN 0.631 nan 8.310 nan 0.000 0.461 14 D N 3.006 123.406 120.400 -0.001 0.000 2.087 14 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 14 D C 0.624 176.922 176.300 -0.003 0.000 0.982 14 D CA 1.530 55.529 54.000 -0.001 0.000 0.900 14 D CB -0.165 40.634 40.800 -0.001 0.000 1.072 14 D HN 0.632 nan 8.370 nan 0.000 0.459 15 K N 0.270 120.667 120.400 -0.004 0.000 2.327 15 K HA -0.128 4.192 4.320 -0.000 0.000 0.254 15 K C -0.425 176.170 176.600 -0.009 0.000 1.251 15 K CA 0.908 57.191 56.287 -0.007 0.000 1.261 15 K CB -1.053 31.443 32.500 -0.006 0.000 0.766 15 K HN 0.441 nan 8.250 nan 0.000 0.510 16 M N 2.087 121.678 119.600 -0.015 0.000 5.606 16 M HA 0.051 4.530 4.480 -0.000 0.000 0.670 16 M C -0.376 175.905 176.300 -0.033 0.000 2.382 16 M CA -0.117 55.170 55.300 -0.021 0.000 0.309 16 M CB -0.916 31.674 32.600 -0.017 0.000 1.444 16 M HN 0.591 nan 8.290 nan 0.000 0.710 17 E N 4.011 124.193 120.200 -0.031 0.000 2.024 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.171 17 E C -0.664 175.899 176.600 -0.062 0.000 1.417 17 E CA 1.568 57.946 56.400 -0.038 0.000 0.650 17 E CB -0.640 29.041 29.700 -0.031 0.000 1.044 17 E HN 0.569 nan 8.360 nan 0.000 0.308 18 K N -0.643 119.711 120.400 -0.076 0.000 3.203 18 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 18 K C -0.108 176.414 176.600 -0.129 0.000 1.132 18 K CA 0.790 56.993 56.287 -0.140 0.000 0.794 18 K CB -2.083 30.297 32.500 -0.199 0.000 1.270 18 K HN 0.273 nan 8.250 nan 0.000 0.491 19 S N 0.128 115.785 115.700 -0.072 0.000 3.031 19 S HA 0.234 4.703 4.470 -0.000 0.000 0.253 19 S C 0.060 174.667 174.600 0.011 0.000 0.996 19 S CA -0.571 57.600 58.200 -0.048 0.000 1.098 19 S CB 0.305 63.470 63.200 -0.059 0.000 1.042 19 S HN 0.318 nan 8.310 nan 0.000 0.593 20 I N 3.162 123.739 120.570 0.011 0.000 2.683 20 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 20 I C 0.078 176.234 176.117 0.065 0.000 1.175 20 I CA 0.418 61.737 61.300 0.032 0.000 1.429 20 I CB 1.189 39.200 38.000 0.018 0.000 1.371 20 I HN 0.232 nan 8.210 nan 0.000 0.569 21 V N 7.348 127.294 119.914 0.054 0.000 2.581 21 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 21 V C -0.679 175.391 176.094 -0.041 0.000 1.041 21 V CA -0.496 61.816 62.300 0.021 0.000 0.907 21 V CB 1.922 33.764 31.823 0.031 0.000 0.994 21 V HN 0.362 nan 8.190 nan 0.000 0.442 22 V N 4.965 124.822 119.914 -0.094 0.000 2.459 22 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 22 V C 0.680 176.691 176.094 -0.138 0.000 1.029 22 V CA -0.096 62.142 62.300 -0.102 0.000 0.874 22 V CB 1.433 33.190 31.823 -0.109 0.000 0.985 22 V HN 1.333 nan 8.190 nan 0.000 0.438 23 A N 5.861 128.617 122.820 -0.106 0.000 2.320 23 A HA 0.764 5.084 4.320 -0.000 0.000 0.287 23 A C -0.323 177.193 177.584 -0.114 0.000 1.181 23 A CA -0.265 51.705 52.037 -0.111 0.000 0.831 23 A CB 0.002 18.951 19.000 -0.084 0.000 1.102 23 A HN 0.804 nan 8.150 nan 0.000 0.513 24 I N 3.282 123.771 120.570 -0.134 0.000 2.503 24 I HA 0.169 4.339 4.170 -0.000 0.000 0.277 24 I C 0.098 176.152 176.117 -0.104 0.000 1.078 24 I CA -0.351 60.876 61.300 -0.122 0.000 1.184 24 I CB 0.611 38.514 38.000 -0.161 0.000 1.353 24 I HN 0.631 nan 8.210 nan 0.000 0.490 25 E N 6.448 126.593 120.200 -0.092 0.000 2.409 25 E HA 0.417 4.767 4.350 -0.000 0.000 0.257 25 E C -0.064 176.484 176.600 -0.087 0.000 1.150 25 E CA -0.015 56.319 56.400 -0.109 0.000 0.942 25 E CB 1.161 30.791 29.700 -0.117 0.000 0.979 25 E HN 0.595 nan 8.360 nan 0.000 0.447 26 R N -0.214 120.209 120.500 -0.129 0.000 3.062 26 R HA 0.269 4.609 4.340 -0.000 0.000 0.279 26 R C -1.500 174.732 176.300 -0.113 0.000 1.003 26 R CA -0.693 55.382 56.100 -0.042 0.000 0.872 26 R CB -0.026 30.277 30.300 0.006 0.000 1.280 26 R HN 0.228 nan 8.270 nan 0.000 0.516 27 F N 1.139 121.121 119.950 0.053 0.000 2.425 27 F HA 0.642 5.169 4.527 -0.000 0.000 0.331 27 F C 0.500 176.396 175.800 0.159 0.000 1.085 27 F CA -0.318 57.749 58.000 0.112 0.000 1.028 27 F CB 2.270 41.343 39.000 0.122 0.000 1.177 27 F HN 0.461 nan 8.300 nan 0.000 0.487 28 V N 1.789 121.913 119.914 0.350 0.000 2.962 28 V HA 0.526 4.646 4.120 -0.000 0.000 0.313 28 V C -0.932 175.246 176.094 0.140 0.000 1.099 28 V CA -1.077 61.374 62.300 0.251 0.000 0.971 28 V CB 1.884 33.753 31.823 0.076 0.000 1.028 28 V HN 0.732 nan 8.190 nan 0.000 0.430 29 K N 3.382 123.705 120.400 -0.129 0.000 2.322 29 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 29 K C -0.328 176.119 176.600 -0.255 0.000 1.042 29 K CA -0.256 55.602 56.287 -0.714 0.000 0.958 29 K CB 0.322 32.334 32.500 -0.814 0.000 0.984 29 K HN 1.059 nan 8.250 nan 0.000 0.473 30 H N 6.537 125.442 119.070 -0.275 0.000 3.091 30 H HA 0.037 4.593 4.556 -0.000 0.000 0.289 30 H C -1.772 173.483 175.328 -0.122 0.000 0.995 30 H CA -1.625 54.357 56.048 -0.110 0.000 1.461 30 H CB 1.035 30.793 29.762 -0.007 0.000 1.510 30 H HN 0.460 nan 8.280 nan 0.000 0.546 31 P HA -0.246 nan 4.420 nan 0.000 0.222 31 P C 0.935 178.247 177.300 0.020 0.000 1.155 31 P CA 1.737 64.873 63.100 0.060 0.000 0.890 31 P CB 0.370 32.092 31.700 0.037 0.000 0.790 32 I N -4.753 115.837 120.570 0.034 0.000 3.194 32 I HA -0.009 4.161 4.170 -0.000 0.000 0.271 32 I C 1.635 177.410 176.117 -0.570 0.000 1.150 32 I CA 0.941 62.001 61.300 -0.400 0.000 1.440 32 I CB -0.956 36.605 38.000 -0.733 0.000 1.276 32 I HN -0.159 nan 8.210 nan 0.000 0.457 33 Y N 1.044 121.151 120.300 -0.322 0.000 2.485 33 Y HA 0.444 4.993 4.550 -0.000 0.000 0.260 33 Y C 1.904 177.708 175.900 -0.159 0.000 1.173 33 Y CA 0.033 57.969 58.100 -0.273 0.000 1.252 33 Y CB -0.254 37.969 38.460 -0.394 0.000 1.123 33 Y HN 0.224 nan 8.280 nan 0.000 0.524 34 G N 1.403 110.182 108.800 -0.035 0.000 2.320 34 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.291 34 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.291 34 G C 0.539 175.327 174.900 -0.186 0.000 0.994 34 G CA 0.830 45.853 45.100 -0.127 0.000 0.760 34 G HN 0.445 nan 8.290 nan 0.000 0.514 35 K N -0.670 119.714 120.400 -0.028 0.000 2.168 35 K HA 0.500 4.820 4.320 -0.000 0.000 0.258 35 K C -0.344 176.216 176.600 -0.065 0.000 1.010 35 K CA -0.666 55.644 56.287 0.039 0.000 0.929 35 K CB 0.175 32.748 32.500 0.122 0.000 0.998 35 K HN -0.020 nan 8.250 nan 0.000 0.479 36 F N 3.641 123.686 119.950 0.157 0.000 2.405 36 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 36 F C -0.013 175.965 175.800 0.297 0.000 1.121 36 F CA -0.806 57.323 58.000 0.216 0.000 1.112 36 F CB 0.786 39.885 39.000 0.165 0.000 1.126 36 F HN 0.273 nan 8.300 nan 0.000 0.481 37 I N 2.103 122.881 120.570 0.348 0.000 2.822 37 I HA 0.396 4.566 4.170 -0.000 0.000 0.312 37 I C -0.355 175.796 176.117 0.056 0.000 1.011 37 I CA -1.111 60.309 61.300 0.200 0.000 1.105 37 I CB 1.046 39.091 38.000 0.075 0.000 1.291 37 I HN 0.383 nan 8.210 nan 0.000 0.474 38 K N 1.856 122.156 120.400 -0.166 0.000 2.185 38 K HA 0.596 4.916 4.320 -0.000 0.000 0.271 38 K C -0.363 176.124 176.600 -0.189 0.000 1.013 38 K CA -0.715 55.343 56.287 -0.382 0.000 0.943 38 K CB 0.850 33.089 32.500 -0.434 0.000 0.998 38 K HN 0.279 nan 8.250 nan 0.000 0.468 39 R N 1.617 122.009 120.500 -0.180 0.000 2.721 39 R HA 0.151 4.491 4.340 -0.000 0.000 0.272 39 R C -1.189 175.043 176.300 -0.114 0.000 1.721 39 R CA -0.151 55.881 56.100 -0.114 0.000 1.325 39 R CB 0.607 30.862 30.300 -0.075 0.000 1.271 39 R HN 0.592 nan 8.270 nan 0.000 0.556 40 T N 1.806 116.291 114.554 -0.115 0.000 2.900 40 T HA 0.311 4.661 4.350 -0.000 0.000 0.307 40 T C -0.127 174.509 174.700 -0.108 0.000 1.065 40 T CA 0.384 62.417 62.100 -0.112 0.000 1.105 40 T CB 0.772 69.578 68.868 -0.104 0.000 0.979 40 T HN 0.453 nan 8.240 nan 0.000 0.544 41 T N 3.328 117.808 114.554 -0.123 0.000 2.921 41 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 41 T C -0.596 173.996 174.700 -0.179 0.000 1.013 41 T CA -0.866 61.147 62.100 -0.145 0.000 0.990 41 T CB 1.437 70.212 68.868 -0.155 0.000 1.023 41 T HN 0.356 nan 8.240 nan 0.000 0.447 42 K N 2.759 123.041 120.400 -0.196 0.000 2.307 42 K HA 0.658 4.978 4.320 -0.000 0.000 0.263 42 K C -0.982 175.417 176.600 -0.335 0.000 0.973 42 K CA -0.593 55.552 56.287 -0.238 0.000 0.846 42 K CB 1.450 33.828 32.500 -0.204 0.000 1.100 42 K HN 0.413 nan 8.250 nan 0.000 0.438 43 L N 3.460 124.464 121.223 -0.365 0.000 2.365 43 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 43 L C -0.314 176.372 176.870 -0.307 0.000 1.000 43 L CA -1.146 53.445 54.840 -0.415 0.000 0.819 43 L CB 1.419 43.120 42.059 -0.596 0.000 1.284 43 L HN 0.528 nan 8.230 nan 0.000 0.418 44 H N 2.947 121.987 119.070 -0.050 0.000 2.878 44 H HA 0.261 4.817 4.556 -0.000 0.000 0.290 44 H C -0.410 174.958 175.328 0.066 0.000 1.065 44 H CA -0.127 55.924 56.048 0.006 0.000 1.477 44 H CB 1.461 31.239 29.762 0.026 0.000 1.484 44 H HN 0.164 nan 8.280 nan 0.000 0.504 45 V N 3.753 123.769 119.914 0.171 0.000 2.513 45 V HA 0.037 4.157 4.120 -0.000 0.000 0.299 45 V C 0.331 176.536 176.094 0.184 0.000 1.035 45 V CA -0.830 61.591 62.300 0.202 0.000 0.889 45 V CB 1.629 33.540 31.823 0.148 0.000 0.988 45 V HN 0.824 nan 8.190 nan 0.000 0.440 46 H N 3.485 122.634 119.070 0.133 0.000 2.928 46 H HA 0.092 4.648 4.556 0.000 0.000 0.338 46 H C -0.056 175.312 175.328 0.067 0.000 1.047 46 H CA 0.525 56.625 56.048 0.086 0.000 1.435 46 H CB 0.608 30.413 29.762 0.071 0.000 1.428 46 H HN 0.693 nan 8.280 nan 0.000 0.590 47 D N 4.553 124.763 120.400 -0.316 0.000 2.892 47 D HA 0.017 4.657 4.640 -0.000 0.000 0.291 47 D C 0.077 176.332 176.300 -0.075 0.000 1.341 47 D CA -0.344 53.592 54.000 -0.107 0.000 0.844 47 D CB 0.387 41.116 40.800 -0.119 0.000 1.093 47 D HN 0.576 nan 8.370 nan 0.000 0.480 48 E N 2.198 122.481 120.200 0.138 0.000 2.485 48 E HA -0.156 4.194 4.350 -0.000 0.000 0.266 48 E C 0.605 177.255 176.600 0.083 0.000 1.090 48 E CA 0.091 56.610 56.400 0.198 0.000 0.987 48 E CB 0.084 29.960 29.700 0.294 0.000 0.974 48 E HN 0.413 nan 8.360 nan 0.000 0.455 49 N N 3.534 122.275 118.700 0.068 0.000 2.805 49 N HA -0.360 4.380 4.740 -0.000 0.000 0.280 49 N C -0.674 174.850 175.510 0.023 0.000 0.982 49 N CA 0.512 53.584 53.050 0.037 0.000 0.846 49 N CB -1.249 37.260 38.487 0.037 0.000 0.932 49 N HN 0.652 nan 8.380 nan 0.000 0.583 50 N N -1.126 117.578 118.700 0.007 0.000 2.712 50 N HA -0.287 4.453 4.740 -0.000 0.000 0.261 50 N C -0.125 175.390 175.510 0.009 0.000 0.950 50 N CA 1.830 54.880 53.050 -0.001 0.000 0.821 50 N CB -0.912 37.573 38.487 -0.004 0.000 0.919 50 N HN 0.869 nan 8.380 nan 0.000 0.551 51 E N 0.063 120.274 120.200 0.018 0.000 2.373 51 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 51 E C 1.129 177.740 176.600 0.018 0.000 1.073 51 E CA 0.053 56.466 56.400 0.022 0.000 0.894 51 E CB 1.091 30.811 29.700 0.034 0.000 1.008 51 E HN 0.925 nan 8.360 nan 0.000 0.420 52 C N -0.584 118.726 119.300 0.016 0.000 0.168 52 C HA 0.215 4.675 4.460 -0.000 0.000 0.017 52 C C 0.467 175.462 174.990 0.010 0.000 0.171 52 C CA -0.216 58.810 59.018 0.014 0.000 0.499 52 C CB -1.719 26.032 27.740 0.019 0.000 3.212 52 C HN 1.272 nan 8.230 nan 0.000 1.118 53 G N 2.248 111.052 108.800 0.007 0.000 2.949 53 G HA2 0.767 4.727 3.960 -0.000 0.000 0.285 53 G HA3 0.767 4.727 3.960 -0.000 0.000 0.285 53 G C -0.190 174.711 174.900 0.002 0.000 1.395 53 G CA -0.684 44.418 45.100 0.004 0.000 0.901 53 G HN 2.355 nan 8.290 nan 0.000 0.519 54 I N 0.416 120.986 120.570 -0.000 0.000 3.114 54 I HA 0.199 4.369 4.170 -0.000 0.000 0.320 54 I C 1.296 177.411 176.117 -0.003 0.000 1.230 54 I CA 2.232 63.530 61.300 -0.003 0.000 1.440 54 I CB 0.079 38.077 38.000 -0.003 0.000 1.334 54 I HN 1.536 nan 8.210 nan 0.000 0.532 55 G N 4.899 113.696 108.800 -0.005 0.000 2.217 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 55 G C -0.049 174.849 174.900 -0.003 0.000 0.990 55 G CA 0.177 45.274 45.100 -0.005 0.000 0.627 55 G HN 0.733 nan 8.290 nan 0.000 0.522 56 D N 0.916 121.316 120.400 -0.000 0.000 2.401 56 D HA 0.380 5.020 4.640 -0.000 0.000 0.254 56 D C 0.781 177.083 176.300 0.002 0.000 1.192 56 D CA 0.081 54.083 54.000 0.003 0.000 0.885 56 D CB 1.507 42.311 40.800 0.007 0.000 1.147 56 D HN 0.145 nan 8.370 nan 0.000 0.478 57 V N 4.301 124.217 119.914 0.003 0.000 2.229 57 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 57 V C 0.679 176.778 176.094 0.008 0.000 1.243 57 V CA -0.283 62.019 62.300 0.002 0.000 1.176 57 V CB 0.412 32.237 31.823 0.003 0.000 1.323 57 V HN 0.281 nan 8.190 nan 0.000 0.499 58 V N 4.061 123.980 119.914 0.009 0.000 2.997 58 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 58 V C 0.134 176.243 176.094 0.026 0.000 1.066 58 V CA -0.376 61.936 62.300 0.020 0.000 1.039 58 V CB 2.059 33.897 31.823 0.025 0.000 1.081 58 V HN 0.894 nan 8.190 nan 0.000 0.467 59 E N 3.112 123.336 120.200 0.039 0.000 2.212 59 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 59 E C -1.227 175.423 176.600 0.083 0.000 0.956 59 E CA -0.655 55.777 56.400 0.053 0.000 0.825 59 E CB 1.710 31.439 29.700 0.049 0.000 1.167 59 E HN 0.701 nan 8.360 nan 0.000 0.400 60 I N 1.953 122.595 120.570 0.121 0.000 2.913 60 I HA 0.426 4.596 4.170 -0.000 0.000 0.302 60 I C -1.149 175.142 176.117 0.290 0.000 1.246 60 I CA -1.015 60.409 61.300 0.207 0.000 1.010 60 I CB 2.353 40.488 38.000 0.226 0.000 1.259 60 I HN 0.596 nan 8.210 nan 0.000 0.434 61 R N 2.386 123.060 120.500 0.291 0.000 2.673 61 R HA 0.536 4.876 4.340 -0.000 0.000 0.281 61 R C -1.032 175.150 176.300 -0.198 0.000 0.991 61 R CA -0.861 55.311 56.100 0.120 0.000 0.896 61 R CB 1.880 32.184 30.300 0.006 0.000 1.201 61 R HN 0.504 nan 8.270 nan 0.000 0.457 62 E N 2.182 121.833 120.200 -0.914 0.000 2.373 62 E HA 0.283 4.633 4.350 -0.000 0.000 0.267 62 E C -0.590 175.596 176.600 -0.690 0.000 1.032 62 E CA -0.528 54.915 56.400 -1.596 0.000 0.889 62 E CB 0.806 29.481 29.700 -1.708 0.000 0.984 62 E HN 0.786 nan 8.360 nan 0.000 0.425 63 C N 3.053 122.023 119.300 -0.550 0.000 3.340 63 C HA 0.630 5.090 4.460 -0.000 0.000 0.333 63 C C -0.075 174.799 174.990 -0.194 0.000 1.464 63 C CA -1.286 57.568 59.018 -0.274 0.000 1.337 63 C CB 0.744 28.379 27.740 -0.174 0.000 1.740 63 C HN 0.969 nan 8.230 nan 0.000 0.450 64 R N 0.454 120.880 120.500 -0.123 0.000 2.740 64 R HA 0.196 4.536 4.340 -0.000 0.000 0.263 64 R C -2.767 173.503 176.300 -0.049 0.000 0.997 64 R CA 0.060 56.113 56.100 -0.078 0.000 1.108 64 R CB -1.198 29.067 30.300 -0.060 0.000 0.969 64 R HN 0.565 nan 8.270 nan 0.000 0.431 65 P HA 0.116 nan 4.420 nan 0.000 0.271 65 P C -0.047 177.272 177.300 0.031 0.000 1.220 65 P CA -0.039 63.071 63.100 0.018 0.000 0.768 65 P CB 0.492 32.203 31.700 0.019 0.000 0.848 66 L N 1.300 122.563 121.223 0.066 0.000 2.817 66 L HA 0.267 4.607 4.340 -0.000 0.000 0.248 66 L C 0.620 177.538 176.870 0.081 0.000 1.133 66 L CA 0.121 55.014 54.840 0.087 0.000 0.935 66 L CB 0.096 42.252 42.059 0.162 0.000 1.266 66 L HN 0.489 nan 8.230 nan 0.000 0.535 67 S N -1.694 114.046 115.700 0.066 0.000 2.688 67 S HA 0.127 4.597 4.470 -0.000 0.000 0.266 67 S C -0.983 173.641 174.600 0.041 0.000 1.061 67 S CA -1.022 57.203 58.200 0.042 0.000 0.844 67 S CB 1.311 64.528 63.200 0.028 0.000 1.103 67 S HN 0.040 nan 8.310 nan 0.000 0.471 68 K N 1.594 122.008 120.400 0.022 0.000 2.320 68 K HA 0.175 4.495 4.320 -0.000 0.000 0.273 68 K C -0.691 175.935 176.600 0.044 0.000 1.146 68 K CA 1.235 57.538 56.287 0.026 0.000 1.144 68 K CB -1.172 31.334 32.500 0.010 0.000 0.878 68 K HN 0.798 nan 8.250 nan 0.000 0.458 69 T N 3.261 117.864 114.554 0.081 0.000 2.626 69 T HA -0.181 4.169 4.350 -0.000 0.000 0.494 69 T C -0.745 174.068 174.700 0.189 0.000 0.803 69 T CA 1.269 63.454 62.100 0.142 0.000 2.618 69 T CB -0.821 68.145 68.868 0.164 0.000 1.693 69 T HN 0.838 nan 8.240 nan 0.000 0.539 70 K N 1.419 121.937 120.400 0.198 0.000 2.301 70 K HA 0.344 4.664 4.320 -0.000 0.000 0.365 70 K C -0.970 175.766 176.600 0.228 0.000 1.459 70 K CA -0.453 55.977 56.287 0.239 0.000 1.166 70 K CB 0.427 33.027 32.500 0.166 0.000 1.406 70 K HN 0.233 nan 8.250 nan 0.000 0.475 71 S N 3.506 119.406 115.700 0.333 0.000 2.598 71 S HA 0.283 4.753 4.470 -0.000 0.000 0.209 71 S C -1.594 173.022 174.600 0.026 0.000 1.029 71 S CA -0.545 57.750 58.200 0.158 0.000 1.172 71 S CB -0.082 63.158 63.200 0.067 0.000 1.427 71 S HN 0.533 nan 8.310 nan 0.000 0.418 72 W N 1.252 122.591 121.300 0.064 0.000 2.525 72 W HA 0.308 4.968 4.660 -0.000 0.000 0.294 72 W C -0.340 176.225 176.519 0.077 0.000 1.044 72 W CA -0.608 56.769 57.345 0.053 0.000 1.169 72 W CB 0.062 29.548 29.460 0.042 0.000 1.042 72 W HN -0.040 nan 8.180 nan 0.000 0.316 73 T N 4.474 119.138 114.554 0.184 0.000 2.918 73 T HA 0.370 4.720 4.350 -0.000 0.000 0.302 73 T C 0.505 175.306 174.700 0.169 0.000 1.045 73 T CA -0.481 61.714 62.100 0.159 0.000 1.114 73 T CB 0.461 69.344 68.868 0.025 0.000 0.965 73 T HN 0.231 nan 8.240 nan 0.000 0.540 74 L N 2.298 123.616 121.223 0.158 0.000 2.642 74 L HA 0.775 5.115 4.340 -0.000 0.000 0.229 74 L C 0.661 177.585 176.870 0.089 0.000 1.179 74 L CA -0.520 54.397 54.840 0.129 0.000 0.834 74 L CB -1.002 41.122 42.059 0.109 0.000 1.515 74 L HN 0.501 nan 8.230 nan 0.000 0.512 75 V N -3.190 116.768 119.914 0.074 0.000 5.538 75 V HA 0.438 4.558 4.120 -0.000 0.000 0.108 75 V C 1.102 177.222 176.094 0.043 0.000 1.027 75 V CA -0.178 62.153 62.300 0.052 0.000 1.178 75 V CB -0.558 31.294 31.823 0.048 0.000 1.799 75 V HN 0.815 nan 8.190 nan 0.000 0.592 76 R N -0.096 120.429 120.500 0.041 0.000 2.697 76 R HA 0.662 5.002 4.340 -0.000 0.000 0.262 76 R C -1.290 175.030 176.300 0.033 0.000 1.255 76 R CA 0.150 56.270 56.100 0.033 0.000 1.136 76 R CB 1.168 31.486 30.300 0.029 0.000 1.169 76 R HN 0.342 nan 8.270 nan 0.000 0.594 77 V N 0.102 120.032 119.914 0.027 0.000 3.147 77 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 77 V C -1.447 174.658 176.094 0.019 0.000 1.302 77 V CA -0.783 61.531 62.300 0.024 0.000 1.015 77 V CB 2.550 34.387 31.823 0.023 0.000 1.086 77 V HN 0.527 nan 8.190 nan 0.000 0.437 78 V N 1.792 121.716 119.914 0.016 0.000 2.559 78 V HA 0.663 4.783 4.120 -0.000 0.000 0.289 78 V C -0.506 175.594 176.094 0.010 0.000 1.036 78 V CA -0.482 61.825 62.300 0.013 0.000 0.887 78 V CB 0.848 32.679 31.823 0.013 0.000 1.022 78 V HN 1.054 nan 8.190 nan 0.000 0.442 79 E N 2.827 123.033 120.200 0.009 0.000 9.073 79 E HA -0.173 4.177 4.350 -0.000 0.000 0.486 79 E C -0.566 176.038 176.600 0.007 0.000 1.369 79 E CA 0.261 56.666 56.400 0.007 0.000 2.399 79 E CB -0.324 29.380 29.700 0.006 0.000 1.019 79 E HN 0.699 nan 8.360 nan 0.000 0.265 80 K N -0.918 119.485 120.400 0.005 0.000 2.826 80 K HA 0.335 4.655 4.320 -0.000 0.000 0.195 80 K C -0.239 176.363 176.600 0.003 0.000 1.516 80 K CA 0.498 56.787 56.287 0.005 0.000 1.213 80 K CB 0.470 32.973 32.500 0.005 0.000 1.762 80 K HN 0.522 nan 8.250 nan 0.000 0.583 81 A N 2.127 124.949 122.820 0.003 0.000 2.492 81 A HA 0.444 4.764 4.320 -0.000 0.000 0.254 81 A C -0.079 177.506 177.584 0.002 0.000 1.091 81 A CA 0.076 52.114 52.037 0.002 0.000 0.768 81 A CB 0.121 19.122 19.000 0.002 0.000 1.028 81 A HN 0.059 nan 8.150 nan 0.000 0.498 82 V N 0.000 119.914 119.914 0.001 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 82 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556