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 3i1s_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 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.298 56.287 0.018 0.000 0.838 3 K CB 0.000 32.514 32.500 0.023 0.000 1.064 4 I N 0.489 121.073 120.570 0.024 0.000 2.910 4 I HA 0.422 4.592 4.170 0.000 0.000 0.310 4 I C 0.185 176.331 176.117 0.047 0.000 1.043 4 I CA -1.455 59.860 61.300 0.024 0.000 1.053 4 I CB 1.820 39.825 38.000 0.008 0.000 1.242 4 I HN 0.635 nan 8.210 nan 0.000 0.452 5 R N 2.003 122.536 120.500 0.055 0.000 3.058 5 R HA -0.154 4.186 4.340 0.000 0.000 0.231 5 R C -0.409 175.969 176.300 0.130 0.000 0.791 5 R CA 0.706 56.862 56.100 0.094 0.000 1.034 5 R CB 0.011 30.384 30.300 0.121 0.000 0.950 5 R HN 0.718 nan 8.270 nan 0.000 0.386 6 T N 5.228 119.845 114.554 0.104 0.000 2.797 6 T HA 0.432 4.782 4.350 0.000 0.000 0.279 6 T C -0.735 174.009 174.700 0.073 0.000 0.991 6 T CA -0.945 61.211 62.100 0.094 0.000 0.979 6 T CB 0.787 69.687 68.868 0.054 0.000 0.943 6 T HN 0.316 nan 8.240 nan 0.000 0.444 7 L N 4.821 126.078 121.223 0.056 0.000 2.316 7 L HA 0.414 4.754 4.340 0.000 0.000 0.280 7 L C 0.118 176.954 176.870 -0.055 0.000 1.006 7 L CA -0.616 54.205 54.840 -0.032 0.000 0.836 7 L CB 1.356 43.325 42.059 -0.150 0.000 1.221 7 L HN 0.789 nan 8.230 nan 0.000 0.418 8 Q N 2.355 122.121 119.800 -0.056 0.000 2.513 8 Q HA 0.414 4.754 4.340 0.000 0.000 0.227 8 Q C 0.168 176.118 176.000 -0.084 0.000 1.257 8 Q CA 0.057 55.825 55.803 -0.058 0.000 0.915 8 Q CB 0.561 29.268 28.738 -0.052 0.000 1.507 8 Q HN 0.717 nan 8.270 nan 0.000 0.543 9 G N 2.784 111.531 108.800 -0.088 0.000 2.416 9 G HA2 0.502 4.462 3.960 0.000 0.000 0.329 9 G HA3 0.502 4.462 3.960 0.000 0.000 0.329 9 G C -1.199 173.649 174.900 -0.086 0.000 1.173 9 G CA -0.795 44.240 45.100 -0.107 0.000 0.929 9 G HN 0.522 nan 8.290 nan 0.000 0.475 10 R N 2.068 122.515 120.500 -0.088 0.000 2.346 10 R HA 0.491 4.831 4.340 0.000 0.000 0.311 10 R C -0.128 176.126 176.300 -0.077 0.000 0.983 10 R CA -0.473 55.583 56.100 -0.074 0.000 0.880 10 R CB 1.243 31.501 30.300 -0.069 0.000 1.100 10 R HN 0.325 nan 8.270 nan 0.000 0.453 11 V N 4.068 123.942 119.914 -0.066 0.000 2.881 11 V HA 0.142 4.262 4.120 0.000 0.000 0.303 11 V C 0.674 176.730 176.094 -0.063 0.000 1.070 11 V CA -0.237 62.023 62.300 -0.068 0.000 1.074 11 V CB 1.473 33.263 31.823 -0.056 0.000 1.012 11 V HN 0.700 nan 8.190 nan 0.000 0.482 12 V N 1.717 121.590 119.914 -0.067 0.000 3.908 12 V HA 0.349 4.469 4.120 0.000 0.000 0.348 12 V C 0.035 176.095 176.094 -0.056 0.000 1.625 12 V CA 0.788 63.053 62.300 -0.059 0.000 1.399 12 V CB 0.769 32.555 31.823 -0.062 0.000 1.032 12 V HN 1.023 nan 8.190 nan 0.000 0.467 13 S N 0.373 116.038 115.700 -0.059 0.000 2.609 13 S HA 0.421 4.891 4.470 0.000 0.000 0.250 13 S C -1.415 173.160 174.600 -0.041 0.000 1.112 13 S CA -0.326 57.843 58.200 -0.051 0.000 1.102 13 S CB 1.420 64.580 63.200 -0.067 0.000 1.124 13 S HN 0.276 nan 8.310 nan 0.000 0.460 14 D N 3.803 124.185 120.400 -0.030 0.000 2.622 14 D HA 0.450 5.090 4.640 0.000 0.000 0.262 14 D C 0.491 176.781 176.300 -0.015 0.000 1.189 14 D CA -0.281 53.705 54.000 -0.024 0.000 0.985 14 D CB 0.370 41.156 40.800 -0.023 0.000 0.994 14 D HN 0.475 nan 8.370 nan 0.000 0.513 15 K N 0.840 121.234 120.400 -0.010 0.000 2.678 15 K HA 0.254 4.574 4.320 0.000 0.000 0.240 15 K C 0.800 177.406 176.600 0.009 0.000 1.508 15 K CA -0.144 56.143 56.287 -0.000 0.000 0.824 15 K CB -0.528 31.974 32.500 0.003 0.000 1.893 15 K HN 0.222 nan 8.250 nan 0.000 0.366 16 M N 3.121 122.733 119.600 0.021 0.000 2.216 16 M HA -0.052 4.428 4.480 0.000 0.000 0.328 16 M C 0.292 176.612 176.300 0.034 0.000 1.062 16 M CA 0.831 56.153 55.300 0.037 0.000 1.012 16 M CB -0.037 32.600 32.600 0.061 0.000 1.622 16 M HN 0.064 nan 8.290 nan 0.000 0.448 17 E N 2.651 122.876 120.200 0.042 0.000 2.529 17 E HA -0.064 4.286 4.350 0.000 0.000 0.259 17 E C 0.129 176.765 176.600 0.060 0.000 0.966 17 E CA 0.316 56.742 56.400 0.043 0.000 0.937 17 E CB 0.133 29.863 29.700 0.049 0.000 0.923 17 E HN 0.502 nan 8.360 nan 0.000 0.468 18 K N -0.008 120.403 120.400 0.018 0.000 3.048 18 K HA -0.232 4.088 4.320 0.000 0.000 0.274 18 K C -0.288 176.246 176.600 -0.110 0.000 1.098 18 K CA 1.182 57.438 56.287 -0.051 0.000 0.807 18 K CB -1.262 31.297 32.500 0.098 0.000 1.217 18 K HN 0.675 nan 8.250 nan 0.000 0.477 19 S N -0.945 114.750 115.700 -0.008 0.000 2.596 19 S HA 0.850 5.320 4.470 0.000 0.000 0.270 19 S C -0.618 173.991 174.600 0.014 0.000 1.155 19 S CA -0.843 57.379 58.200 0.036 0.000 0.827 19 S CB 2.552 65.851 63.200 0.166 0.000 1.130 19 S HN 0.283 nan 8.310 nan 0.000 0.467 20 I N -2.119 118.458 120.570 0.012 0.000 3.458 20 I HA 0.805 4.975 4.170 0.000 0.000 0.316 20 I C -1.698 174.374 176.117 -0.076 0.000 1.202 20 I CA -1.285 59.997 61.300 -0.029 0.000 0.929 20 I CB 1.065 39.039 38.000 -0.044 0.000 1.340 20 I HN 0.558 nan 8.210 nan 0.000 0.481 21 V N 2.710 122.547 119.914 -0.129 0.000 2.380 21 V HA 0.479 4.599 4.120 0.000 0.000 0.286 21 V C -0.056 175.933 176.094 -0.175 0.000 1.015 21 V CA -0.503 61.656 62.300 -0.236 0.000 0.834 21 V CB 1.442 33.084 31.823 -0.301 0.000 1.009 21 V HN 0.531 nan 8.190 nan 0.000 0.428 22 V N 3.390 123.199 119.914 -0.175 0.000 2.713 22 V HA 0.892 5.012 4.120 0.000 0.000 0.307 22 V C 0.432 176.424 176.094 -0.170 0.000 1.052 22 V CA -0.512 61.698 62.300 -0.150 0.000 0.967 22 V CB 1.901 33.639 31.823 -0.141 0.000 1.019 22 V HN 0.915 nan 8.190 nan 0.000 0.459 23 A N 3.888 126.622 122.820 -0.142 0.000 2.355 23 A HA 0.894 5.214 4.320 0.000 0.000 0.317 23 A C -1.154 176.346 177.584 -0.138 0.000 1.094 23 A CA -0.453 51.502 52.037 -0.137 0.000 0.764 23 A CB 0.937 19.873 19.000 -0.106 0.000 1.230 23 A HN 0.624 nan 8.150 nan 0.000 0.448 24 I N 2.154 122.634 120.570 -0.149 0.000 2.382 24 I HA 0.290 4.461 4.170 0.000 0.000 0.286 24 I C 0.342 176.387 176.117 -0.121 0.000 1.002 24 I CA 0.136 61.349 61.300 -0.144 0.000 1.135 24 I CB 1.656 39.551 38.000 -0.175 0.000 1.288 24 I HN 0.786 nan 8.210 nan 0.000 0.448 25 E N 6.397 126.522 120.200 -0.126 0.000 2.602 25 E HA 0.792 5.142 4.350 0.000 0.000 0.255 25 E C -0.398 176.115 176.600 -0.146 0.000 1.268 25 E CA -0.836 55.482 56.400 -0.137 0.000 1.007 25 E CB 1.025 30.621 29.700 -0.173 0.000 1.208 25 E HN 0.532 nan 8.360 nan 0.000 0.584 26 R N -0.781 119.613 120.500 -0.177 0.000 2.829 26 R HA 0.364 4.704 4.340 0.000 0.000 0.283 26 R C -1.721 174.501 176.300 -0.131 0.000 1.013 26 R CA -0.865 55.151 56.100 -0.140 0.000 0.848 26 R CB 0.320 30.594 30.300 -0.044 0.000 1.291 26 R HN 0.268 nan 8.270 nan 0.000 0.496 27 F N 0.813 120.723 119.950 -0.068 0.000 2.444 27 F HA 0.631 5.158 4.527 0.000 0.000 0.342 27 F C -0.426 175.389 175.800 0.025 0.000 1.121 27 F CA -1.243 56.700 58.000 -0.095 0.000 0.997 27 F CB 2.264 41.057 39.000 -0.346 0.000 1.130 27 F HN 0.323 nan 8.300 nan 0.000 0.454 28 V N 5.438 125.625 119.914 0.455 0.000 2.588 28 V HA 0.468 4.588 4.120 0.000 0.000 0.304 28 V C -0.842 175.573 176.094 0.536 0.000 1.042 28 V CA -0.954 61.590 62.300 0.406 0.000 0.877 28 V CB 1.750 33.702 31.823 0.215 0.000 0.996 28 V HN 0.592 nan 8.190 nan 0.000 0.425 29 K N 5.637 126.283 120.400 0.411 0.000 2.363 29 K HA 0.170 4.490 4.320 0.000 0.000 0.289 29 K C 0.018 176.639 176.600 0.036 0.000 1.063 29 K CA 0.222 56.450 56.287 -0.099 0.000 0.967 29 K CB -0.280 32.029 32.500 -0.318 0.000 0.987 29 K HN 0.820 nan 8.250 nan 0.000 0.473 30 H N 6.338 125.397 119.070 -0.019 0.000 3.004 30 H HA 0.030 4.586 4.556 0.000 0.000 0.316 30 H C -1.720 173.588 175.328 -0.032 0.000 1.014 30 H CA -1.551 54.513 56.048 0.026 0.000 1.454 30 H CB 0.985 30.803 29.762 0.093 0.000 1.472 30 H HN 0.514 nan 8.280 nan 0.000 0.571 31 P HA -0.225 nan 4.420 nan 0.000 0.217 31 P C 1.473 178.786 177.300 0.022 0.000 1.162 31 P CA 2.497 65.590 63.100 -0.012 0.000 0.901 31 P CB 0.138 31.768 31.700 -0.117 0.000 0.793 32 I N -6.967 113.636 120.570 0.055 0.000 3.939 32 I HA 0.084 4.254 4.170 0.000 0.000 0.313 32 I C 1.123 177.009 176.117 -0.385 0.000 1.274 32 I CA 0.521 61.667 61.300 -0.258 0.000 1.301 32 I CB -0.369 37.352 38.000 -0.465 0.000 1.105 32 I HN -0.108 nan 8.210 nan 0.000 0.427 33 Y N 2.450 122.733 120.300 -0.029 0.000 2.555 33 Y HA 0.482 5.032 4.550 0.000 0.000 0.259 33 Y C 1.701 177.534 175.900 -0.111 0.000 1.179 33 Y CA -0.235 57.772 58.100 -0.154 0.000 1.230 33 Y CB 0.350 38.606 38.460 -0.340 0.000 1.146 33 Y HN 0.227 nan 8.280 nan 0.000 0.526 34 G N 2.479 111.300 108.800 0.036 0.000 2.359 34 G HA2 -0.318 3.642 3.960 0.000 0.000 0.278 34 G HA3 -0.318 3.642 3.960 0.000 0.000 0.278 34 G C 0.051 174.880 174.900 -0.118 0.000 0.872 34 G CA 0.650 45.718 45.100 -0.054 0.000 1.185 34 G HN 0.292 nan 8.290 nan 0.000 0.474 35 K N 0.294 120.655 120.400 -0.064 0.000 2.427 35 K HA 0.499 4.819 4.320 0.000 0.000 0.252 35 K C -0.670 175.910 176.600 -0.033 0.000 0.931 35 K CA -1.142 55.088 56.287 -0.096 0.000 0.793 35 K CB 0.933 33.420 32.500 -0.022 0.000 1.211 35 K HN -0.093 nan 8.250 nan 0.000 0.426 36 F N 4.915 124.845 119.950 -0.033 0.000 2.506 36 F HA 0.223 4.750 4.527 0.000 0.000 0.371 36 F C 0.788 176.626 175.800 0.063 0.000 1.078 36 F CA -0.313 57.637 58.000 -0.083 0.000 1.195 36 F CB 0.174 38.911 39.000 -0.437 0.000 1.099 36 F HN 0.342 nan 8.300 nan 0.000 0.548 37 I N 1.789 122.629 120.570 0.450 0.000 2.582 37 I HA 0.495 4.665 4.170 0.000 0.000 0.292 37 I C -0.419 175.932 176.117 0.389 0.000 1.066 37 I CA -1.218 60.308 61.300 0.377 0.000 1.053 37 I CB 1.716 39.877 38.000 0.267 0.000 1.241 37 I HN 0.150 nan 8.210 nan 0.000 0.421 38 K N 3.516 124.078 120.400 0.270 0.000 2.344 38 K HA 0.346 4.666 4.320 0.000 0.000 0.260 38 K C -0.321 176.314 176.600 0.058 0.000 0.988 38 K CA -0.060 56.268 56.287 0.069 0.000 0.909 38 K CB 0.544 33.036 32.500 -0.014 0.000 0.968 38 K HN 0.691 nan 8.250 nan 0.000 0.505 39 R N -1.346 119.146 120.500 -0.012 0.000 2.733 39 R HA 0.360 4.700 4.340 0.000 0.000 0.272 39 R C -1.499 174.776 176.300 -0.042 0.000 1.029 39 R CA -0.454 55.644 56.100 -0.003 0.000 0.888 39 R CB 1.641 31.953 30.300 0.020 0.000 1.251 39 R HN 0.838 nan 8.270 nan 0.000 0.464 40 T N -1.688 112.845 114.554 -0.035 0.000 2.993 40 T HA 0.545 4.895 4.350 0.000 0.000 0.312 40 T C -1.156 173.514 174.700 -0.050 0.000 1.115 40 T CA -0.742 61.325 62.100 -0.055 0.000 1.027 40 T CB 1.857 70.692 68.868 -0.054 0.000 1.116 40 T HN 0.354 nan 8.240 nan 0.000 0.464 41 T N 3.210 117.720 114.554 -0.073 0.000 2.977 41 T HA 0.386 4.737 4.350 0.000 0.000 0.346 41 T C -0.267 174.369 174.700 -0.106 0.000 1.140 41 T CA -0.857 61.198 62.100 -0.075 0.000 1.040 41 T CB 0.426 69.242 68.868 -0.087 0.000 1.046 41 T HN 0.605 nan 8.240 nan 0.000 0.494 42 K N 3.098 123.452 120.400 -0.076 0.000 2.349 42 K HA 0.394 4.714 4.320 0.000 0.000 0.289 42 K C -0.521 176.022 176.600 -0.095 0.000 1.064 42 K CA -0.572 55.654 56.287 -0.102 0.000 0.947 42 K CB 0.403 32.855 32.500 -0.079 0.000 1.007 42 K HN 0.239 nan 8.250 nan 0.000 0.478 43 L N 2.549 123.666 121.223 -0.178 0.000 2.334 43 L HA 0.286 4.626 4.340 0.000 0.000 0.270 43 L C -0.294 176.495 176.870 -0.134 0.000 1.018 43 L CA -0.583 54.169 54.840 -0.147 0.000 0.811 43 L CB 1.113 42.909 42.059 -0.439 0.000 1.271 43 L HN 0.520 nan 8.230 nan 0.000 0.443 44 H N 0.629 119.705 119.070 0.010 0.000 2.680 44 H HA 0.481 5.037 4.556 0.000 0.000 0.260 44 H C -0.594 174.823 175.328 0.149 0.000 1.328 44 H CA -0.459 55.631 56.048 0.070 0.000 1.269 44 H CB 0.456 30.268 29.762 0.084 0.000 1.446 44 H HN 0.175 nan 8.280 nan 0.000 0.527 45 V N 1.947 121.960 119.914 0.165 0.000 2.785 45 V HA 0.180 4.300 4.120 0.000 0.000 0.300 45 V C 0.195 176.413 176.094 0.207 0.000 1.062 45 V CA -0.664 61.769 62.300 0.220 0.000 1.029 45 V CB 1.254 33.152 31.823 0.125 0.000 1.024 45 V HN 0.762 nan 8.190 nan 0.000 0.477 46 H N 2.285 121.427 119.070 0.121 0.000 2.572 46 H HA 0.662 5.218 4.556 0.000 0.000 0.359 46 H C -1.388 173.977 175.328 0.061 0.000 1.134 46 H CA -0.812 55.284 56.048 0.080 0.000 1.187 46 H CB 1.740 31.547 29.762 0.075 0.000 1.597 46 H HN 0.770 nan 8.280 nan 0.000 0.524 47 D N 4.189 124.149 120.400 -0.734 0.000 2.336 47 D HA 0.078 4.718 4.640 0.000 0.000 0.248 47 D C 0.217 176.195 176.300 -0.536 0.000 1.326 47 D CA -0.634 53.068 54.000 -0.497 0.000 0.973 47 D CB 1.194 41.881 40.800 -0.187 0.000 1.255 47 D HN 0.585 nan 8.370 nan 0.000 0.558 48 E N 1.700 121.636 120.200 -0.440 0.000 2.209 48 E HA -0.168 4.182 4.350 0.000 0.000 0.196 48 E C 0.953 177.514 176.600 -0.066 0.000 0.993 48 E CA 0.724 57.061 56.400 -0.105 0.000 0.819 48 E CB 0.041 29.805 29.700 0.108 0.000 0.745 48 E HN 0.626 nan 8.360 nan 0.000 0.477 49 N N 0.955 119.615 118.700 -0.068 0.000 2.094 49 N HA -0.171 4.569 4.740 0.000 0.000 0.191 49 N C 0.167 175.649 175.510 -0.047 0.000 1.023 49 N CA 0.874 53.899 53.050 -0.041 0.000 0.857 49 N CB -0.061 38.407 38.487 -0.033 0.000 1.013 49 N HN 0.102 nan 8.380 nan 0.000 0.426 50 N N 0.003 118.658 118.700 -0.075 0.000 2.782 50 N HA -0.155 4.585 4.740 0.000 0.000 0.251 50 N C 0.099 175.584 175.510 -0.041 0.000 1.101 50 N CA 0.834 53.847 53.050 -0.061 0.000 0.764 50 N CB -0.924 37.536 38.487 -0.045 0.000 1.122 50 N HN 0.512 nan 8.380 nan 0.000 0.561 51 E N 0.319 120.496 120.200 -0.038 0.000 2.017 51 E HA -0.170 4.180 4.350 0.000 0.000 0.193 51 E C 1.970 178.552 176.600 -0.030 0.000 0.997 51 E CA 1.320 57.703 56.400 -0.028 0.000 0.804 51 E CB -0.956 28.730 29.700 -0.024 0.000 0.757 51 E HN 0.731 nan 8.360 nan 0.000 0.448 52 C N 0.090 119.368 119.300 -0.036 0.000 0.194 52 C HA -0.188 4.272 4.460 0.000 0.000 0.018 52 C C 1.491 176.463 174.990 -0.030 0.000 0.176 52 C CA 0.727 59.723 59.018 -0.037 0.000 0.500 52 C CB -1.945 25.770 27.740 -0.041 0.000 3.212 52 C HN 1.244 nan 8.230 nan 0.000 1.118 53 G N 0.798 109.581 108.800 -0.029 0.000 3.429 53 G HA2 0.149 4.109 3.960 0.000 0.000 0.605 53 G HA3 0.149 4.109 3.960 0.000 0.000 0.605 53 G C -0.644 174.239 174.900 -0.028 0.000 0.973 53 G CA 0.205 45.290 45.100 -0.025 0.000 0.774 53 G HN 2.268 nan 8.290 nan 0.000 0.422 54 I N 1.918 122.471 120.570 -0.028 0.000 2.754 54 I HA 0.449 4.619 4.170 0.000 0.000 0.285 54 I C 1.523 177.622 176.117 -0.030 0.000 1.166 54 I CA 1.545 62.826 61.300 -0.032 0.000 1.417 54 I CB 0.778 38.759 38.000 -0.031 0.000 1.382 54 I HN 2.288 nan 8.210 nan 0.000 0.588 55 G N 4.322 113.102 108.800 -0.034 0.000 2.176 55 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 55 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 55 G C -0.080 174.801 174.900 -0.032 0.000 0.979 55 G CA 0.213 45.294 45.100 -0.032 0.000 0.641 55 G HN 0.692 nan 8.290 nan 0.000 0.530 56 D N -0.787 119.593 120.400 -0.033 0.000 2.433 56 D HA 0.609 5.249 4.640 0.000 0.000 0.255 56 D C 0.392 176.670 176.300 -0.036 0.000 1.226 56 D CA -0.102 53.880 54.000 -0.031 0.000 1.015 56 D CB 1.445 42.228 40.800 -0.029 0.000 1.091 56 D HN 0.199 nan 8.370 nan 0.000 0.527 57 V N 0.974 120.868 119.914 -0.033 0.000 2.483 57 V HA 0.483 4.603 4.120 0.000 0.000 0.297 57 V C 0.053 176.128 176.094 -0.031 0.000 1.027 57 V CA -0.561 61.717 62.300 -0.036 0.000 0.855 57 V CB 1.473 33.275 31.823 -0.036 0.000 0.995 57 V HN 0.446 nan 8.190 nan 0.000 0.424 58 V N 2.019 121.912 119.914 -0.034 0.000 3.105 58 V HA 0.975 5.095 4.120 0.000 0.000 0.311 58 V C -1.076 175.006 176.094 -0.020 0.000 1.282 58 V CA -0.919 61.367 62.300 -0.024 0.000 1.065 58 V CB 2.299 34.108 31.823 -0.023 0.000 1.136 58 V HN 0.749 nan 8.190 nan 0.000 0.469 59 E N 0.732 120.932 120.200 -0.001 0.000 2.308 59 E HA 0.712 5.062 4.350 0.000 0.000 0.275 59 E C -1.329 175.303 176.600 0.053 0.000 0.890 59 E CA -0.581 55.829 56.400 0.016 0.000 0.754 59 E CB 1.805 31.517 29.700 0.020 0.000 1.207 59 E HN 1.075 nan 8.360 nan 0.000 0.426 60 I N 0.511 121.138 120.570 0.094 0.000 3.191 60 I HA 0.719 4.889 4.170 0.000 0.000 0.313 60 I C -1.424 174.892 176.117 0.332 0.000 1.193 60 I CA -1.114 60.306 61.300 0.199 0.000 0.968 60 I CB 1.929 40.069 38.000 0.233 0.000 1.262 60 I HN 0.717 nan 8.210 nan 0.000 0.456 61 R N 1.731 122.449 120.500 0.362 0.000 2.574 61 R HA 0.449 4.789 4.340 0.000 0.000 0.288 61 R C -0.816 175.429 176.300 -0.092 0.000 1.004 61 R CA -0.641 55.598 56.100 0.233 0.000 0.895 61 R CB 1.931 32.276 30.300 0.076 0.000 1.191 61 R HN 0.775 nan 8.270 nan 0.000 0.444 62 E N 3.906 123.578 120.200 -0.880 0.000 2.463 62 E HA -0.005 4.345 4.350 0.000 0.000 0.248 62 E C -0.078 176.146 176.600 -0.626 0.000 1.106 62 E CA -0.348 55.130 56.400 -1.538 0.000 0.946 62 E CB 0.227 29.006 29.700 -1.536 0.000 0.971 62 E HN 0.711 nan 8.360 nan 0.000 0.478 63 C N 3.261 122.287 119.300 -0.457 0.000 2.589 63 C HA 0.608 5.068 4.460 0.000 0.000 0.409 63 C C 0.692 175.555 174.990 -0.211 0.000 1.851 63 C CA -1.177 57.702 59.018 -0.232 0.000 1.823 63 C CB 0.226 27.896 27.740 -0.117 0.000 1.985 63 C HN 0.912 nan 8.230 nan 0.000 0.472 64 R N 1.775 122.195 120.500 -0.133 0.000 2.643 64 R HA 0.281 4.622 4.340 0.000 0.000 0.270 64 R C -2.241 173.997 176.300 -0.104 0.000 1.061 64 R CA -0.535 55.499 56.100 -0.109 0.000 1.107 64 R CB 0.113 30.366 30.300 -0.078 0.000 0.999 64 R HN 0.592 nan 8.270 nan 0.000 0.460 65 P HA -0.075 nan 4.420 nan 0.000 0.256 65 P C 0.056 177.317 177.300 -0.065 0.000 1.189 65 P CA 0.635 63.694 63.100 -0.069 0.000 0.808 65 P CB 0.232 31.900 31.700 -0.054 0.000 0.793 66 L N 1.985 123.169 121.223 -0.065 0.000 2.341 66 L HA 0.029 4.369 4.340 0.000 0.000 0.214 66 L C 1.325 178.154 176.870 -0.068 0.000 1.115 66 L CA 0.695 55.480 54.840 -0.093 0.000 0.820 66 L CB -0.430 41.551 42.059 -0.129 0.000 0.944 66 L HN 0.517 nan 8.230 nan 0.000 0.452 67 S N -1.663 114.015 115.700 -0.036 0.000 2.683 67 S HA 0.139 4.609 4.470 0.000 0.000 0.264 67 S C -1.010 173.578 174.600 -0.019 0.000 1.066 67 S CA -1.094 57.091 58.200 -0.025 0.000 0.846 67 S CB 1.211 64.403 63.200 -0.014 0.000 1.114 67 S HN 0.059 nan 8.310 nan 0.000 0.476 68 K N 1.504 121.891 120.400 -0.022 0.000 2.436 68 K HA 0.328 4.648 4.320 0.000 0.000 0.282 68 K C 0.795 177.363 176.600 -0.053 0.000 1.044 68 K CA 1.104 57.372 56.287 -0.032 0.000 1.028 68 K CB -0.480 32.001 32.500 -0.032 0.000 0.919 68 K HN 1.738 nan 8.250 nan 0.000 0.474 69 T N 0.366 114.881 114.554 -0.066 0.000 5.377 69 T HA -0.178 4.172 4.350 0.000 0.000 0.273 69 T C -0.514 174.168 174.700 -0.030 0.000 2.061 69 T CA 1.221 63.238 62.100 -0.139 0.000 3.492 69 T CB -1.774 66.865 68.868 -0.381 0.000 1.062 69 T HN 0.760 nan 8.240 nan 0.000 1.051 70 K N 0.340 120.769 120.400 0.049 0.000 2.616 70 K HA 0.588 4.908 4.320 0.000 0.000 0.241 70 K C -0.231 176.427 176.600 0.097 0.000 0.961 70 K CA -0.441 55.925 56.287 0.131 0.000 0.942 70 K CB 1.731 34.290 32.500 0.097 0.000 1.153 70 K HN 0.099 nan 8.250 nan 0.000 0.452 71 S N 1.847 117.645 115.700 0.163 0.000 2.941 71 S HA 0.222 4.692 4.470 0.000 0.000 0.251 71 S C -1.179 173.264 174.600 -0.261 0.000 1.029 71 S CA -0.601 57.567 58.200 -0.054 0.000 1.062 71 S CB 0.211 63.338 63.200 -0.122 0.000 0.977 71 S HN 0.459 nan 8.310 nan 0.000 0.552 72 W N 0.333 121.668 121.300 0.057 0.000 2.998 72 W HA 0.588 5.248 4.660 0.000 0.000 0.335 72 W C -0.129 176.442 176.519 0.087 0.000 1.110 72 W CA -0.505 56.876 57.345 0.061 0.000 1.230 72 W CB 1.422 30.916 29.460 0.057 0.000 1.405 72 W HN -0.113 nan 8.180 nan 0.000 0.493 73 T N 3.109 117.835 114.554 0.287 0.000 2.863 73 T HA 0.534 4.884 4.350 0.000 0.000 0.285 73 T C -1.259 173.554 174.700 0.188 0.000 1.009 73 T CA -0.673 61.563 62.100 0.227 0.000 0.989 73 T CB 0.748 69.716 68.868 0.166 0.000 1.004 73 T HN 0.363 nan 8.240 nan 0.000 0.455 74 L N 6.302 127.599 121.223 0.125 0.000 2.416 74 L HA 0.427 4.768 4.340 0.000 0.000 0.272 74 L C 1.085 177.995 176.870 0.067 0.000 1.161 74 L CA 0.541 55.426 54.840 0.076 0.000 0.845 74 L CB 0.924 42.996 42.059 0.021 0.000 1.119 74 L HN 0.595 nan 8.230 nan 0.000 0.464 75 V N 2.169 122.119 119.914 0.060 0.000 3.307 75 V HA 0.488 4.608 4.120 0.000 0.000 0.244 75 V C 0.416 176.528 176.094 0.029 0.000 1.196 75 V CA 0.584 62.913 62.300 0.048 0.000 1.132 75 V CB -0.402 31.456 31.823 0.058 0.000 0.875 75 V HN 0.992 nan 8.190 nan 0.000 0.468 76 R N -0.994 119.519 120.500 0.023 0.000 2.828 76 R HA 0.643 4.983 4.340 0.000 0.000 0.280 76 R C -2.060 174.243 176.300 0.004 0.000 1.020 76 R CA -0.586 55.520 56.100 0.011 0.000 0.855 76 R CB 1.393 31.701 30.300 0.012 0.000 1.278 76 R HN -0.010 nan 8.270 nan 0.000 0.495 77 V N 1.015 120.928 119.914 -0.002 0.000 2.769 77 V HA 0.642 4.762 4.120 0.000 0.000 0.312 77 V C 0.365 176.454 176.094 -0.008 0.000 1.058 77 V CA -0.618 61.677 62.300 -0.008 0.000 0.952 77 V CB 1.587 33.403 31.823 -0.012 0.000 1.019 77 V HN 0.652 nan 8.190 nan 0.000 0.445 78 V N 0.979 120.886 119.914 -0.013 0.000 4.781 78 V HA 0.359 4.479 4.120 0.000 0.000 0.288 78 V C -0.239 175.845 176.094 -0.015 0.000 1.442 78 V CA -1.035 61.257 62.300 -0.013 0.000 0.846 78 V CB 0.691 32.506 31.823 -0.015 0.000 1.330 78 V HN 0.893 nan 8.190 nan 0.000 0.450 79 E N 1.641 121.831 120.200 -0.017 0.000 2.395 79 E HA -0.091 4.259 4.350 0.000 0.000 0.237 79 E C 0.960 177.548 176.600 -0.019 0.000 1.254 79 E CA 0.150 56.540 56.400 -0.017 0.000 0.965 79 E CB -0.640 29.049 29.700 -0.018 0.000 1.068 79 E HN 0.557 nan 8.360 nan 0.000 0.471 80 K N 2.945 123.335 120.400 -0.017 0.000 2.001 80 K HA -0.103 4.217 4.320 0.000 0.000 0.214 80 K C 1.032 177.621 176.600 -0.019 0.000 1.050 80 K CA 0.711 56.987 56.287 -0.018 0.000 0.934 80 K CB -0.634 31.856 32.500 -0.016 0.000 0.718 80 K HN 0.456 nan 8.250 nan 0.000 0.443 81 A N 0.286 123.096 122.820 -0.016 0.000 6.861 81 A HA -0.025 4.295 4.320 0.000 0.000 0.278 81 A C 0.042 177.616 177.584 -0.016 0.000 2.084 81 A CA 0.489 52.516 52.037 -0.016 0.000 0.701 81 A CB -1.142 17.848 19.000 -0.017 0.000 1.283 81 A HN 0.819 nan 8.150 nan 0.000 0.398 82 V N 0.000 119.905 119.914 -0.015 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 82 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556