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 1urr_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAKQIFALDF EIFGRVQGVF FRKHTSHEAK RLGVRGWCMN TRDGTVKGQL DATA SEQUENCE EAPMMNLMEM KHWLENNRIP NAKVSKAEFS QIQEIEDYTF TSFDIKH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.172 176.094 0.131 0.000 1.182 2 V CA 0.000 62.358 62.300 0.096 0.000 1.235 2 V CB 0.000 31.891 31.823 0.113 0.000 1.184 3 A N 1.983 124.854 122.820 0.085 0.000 2.121 3 A HA 0.043 4.363 4.320 0.000 0.000 0.218 3 A C 1.809 179.442 177.584 0.081 0.000 1.154 3 A CA 2.023 54.111 52.037 0.085 0.000 0.679 3 A CB -0.343 18.686 19.000 0.050 0.000 0.795 3 A HN 0.959 nan 8.150 nan 0.000 0.458 4 K N -0.038 120.393 120.400 0.051 0.000 2.358 4 K HA 0.224 4.544 4.320 0.000 0.000 0.200 4 K C 0.293 176.876 176.600 -0.028 0.000 1.030 4 K CA -0.087 56.214 56.287 0.024 0.000 1.097 4 K CB -0.258 32.249 32.500 0.012 0.000 0.862 4 K HN 0.471 nan 8.250 nan 0.000 0.534 5 Q N 0.883 120.664 119.800 -0.032 0.000 2.395 5 Q HA 0.122 4.462 4.340 0.000 0.000 0.271 5 Q C -0.352 175.483 176.000 -0.275 0.000 1.026 5 Q CA -0.022 55.655 55.803 -0.211 0.000 0.900 5 Q CB 0.722 29.288 28.738 -0.285 0.000 1.266 5 Q HN 0.182 nan 8.270 nan 0.000 0.430 6 I N 2.701 122.992 120.570 -0.465 0.000 2.359 6 I HA 0.350 4.521 4.170 0.000 0.000 0.294 6 I C -0.329 175.472 176.117 -0.527 0.000 0.987 6 I CA -0.146 60.911 61.300 -0.406 0.000 1.225 6 I CB 0.244 37.914 38.000 -0.550 0.000 1.366 6 I HN 0.485 nan 8.210 nan 0.000 0.466 7 F N 3.396 123.317 119.950 -0.048 0.000 2.598 7 F HA 0.812 5.339 4.527 0.000 0.000 0.327 7 F C 0.311 176.141 175.800 0.051 0.000 1.057 7 F CA -0.726 57.275 58.000 0.001 0.000 0.957 7 F CB 2.001 41.007 39.000 0.009 0.000 1.278 7 F HN 0.487 nan 8.300 nan 0.000 0.484 8 A N 1.709 124.693 122.820 0.275 0.000 2.475 8 A HA 0.936 5.256 4.320 0.000 0.000 0.301 8 A C -1.879 175.839 177.584 0.224 0.000 1.059 8 A CA -0.653 51.523 52.037 0.231 0.000 0.710 8 A CB 1.726 20.837 19.000 0.186 0.000 1.288 8 A HN 0.893 nan 8.150 nan 0.000 0.408 9 L N -1.282 120.085 121.223 0.239 0.000 2.540 9 L HA 0.827 5.167 4.340 0.000 0.000 0.256 9 L C -1.570 175.464 176.870 0.272 0.000 1.001 9 L CA -0.769 54.216 54.840 0.242 0.000 0.843 9 L CB 1.507 43.703 42.059 0.230 0.000 1.436 9 L HN 0.420 nan 8.230 nan 0.000 0.410 10 D N 1.390 121.935 120.400 0.240 0.000 2.229 10 D HA 0.723 5.363 4.640 0.000 0.000 0.249 10 D C -0.830 175.638 176.300 0.280 0.000 1.027 10 D CA 0.453 54.541 54.000 0.146 0.000 0.923 10 D CB 1.876 42.717 40.800 0.068 0.000 1.174 10 D HN 0.622 nan 8.370 nan 0.000 0.443 11 F N -1.562 118.401 119.950 0.021 0.000 2.631 11 F HA 0.656 5.183 4.527 0.000 0.000 0.308 11 F C -0.930 174.777 175.800 -0.154 0.000 1.097 11 F CA -1.087 56.877 58.000 -0.059 0.000 0.952 11 F CB 1.924 40.977 39.000 0.089 0.000 1.307 11 F HN 0.170 nan 8.300 nan 0.000 0.450 12 E N 2.762 122.927 120.200 -0.059 0.000 2.291 12 E HA 0.521 4.871 4.350 0.000 0.000 0.276 12 E C -1.972 174.582 176.600 -0.076 0.000 0.896 12 E CA -0.784 55.525 56.400 -0.152 0.000 0.774 12 E CB 1.895 31.473 29.700 -0.203 0.000 1.227 12 E HN 0.659 nan 8.360 nan 0.000 0.413 13 I N 4.329 124.805 120.570 -0.157 0.000 2.404 13 I HA 0.433 4.603 4.170 0.000 0.000 0.293 13 I C -0.591 175.327 176.117 -0.331 0.000 0.992 13 I CA -0.637 60.603 61.300 -0.100 0.000 1.149 13 I CB 0.430 38.383 38.000 -0.079 0.000 1.315 13 I HN 0.467 nan 8.210 nan 0.000 0.446 14 F N 2.763 122.621 119.950 -0.152 0.000 2.538 14 F HA 0.857 5.384 4.527 -0.000 0.000 0.325 14 F C 0.879 176.598 175.800 -0.136 0.000 1.066 14 F CA -0.258 57.660 58.000 -0.136 0.000 0.946 14 F CB 2.015 40.956 39.000 -0.099 0.000 1.199 14 F HN 0.748 nan 8.300 nan 0.000 0.473 15 G N 1.359 110.188 108.800 0.048 0.000 2.265 15 G HA2 -0.031 3.929 3.960 0.000 0.000 0.246 15 G HA3 -0.031 3.929 3.960 0.000 0.000 0.246 15 G C -1.264 173.606 174.900 -0.049 0.000 1.299 15 G CA -1.261 43.839 45.100 0.001 0.000 1.117 15 G HN 0.729 nan 8.290 nan 0.000 0.485 16 R N 0.507 120.982 120.500 -0.041 0.000 2.429 16 R HA 0.433 4.773 4.340 0.000 0.000 0.302 16 R C 1.058 177.321 176.300 -0.061 0.000 1.268 16 R CA 0.585 56.661 56.100 -0.041 0.000 1.090 16 R CB -0.152 30.139 30.300 -0.015 0.000 1.102 16 R HN 1.262 nan 8.270 nan 0.000 0.522 17 V N 0.012 119.844 119.914 -0.136 0.000 3.382 17 V HA 0.259 4.379 4.120 0.000 0.000 0.296 17 V C -0.026 175.974 176.094 -0.158 0.000 1.529 17 V CA -0.299 61.825 62.300 -0.293 0.000 1.048 17 V CB 0.317 31.709 31.823 -0.718 0.000 0.878 17 V HN 0.491 nan 8.190 nan 0.000 0.442 18 Q N 0.697 120.455 119.800 -0.071 0.000 2.345 18 Q HA 0.648 4.988 4.340 0.000 0.000 0.268 18 Q C 0.838 176.831 176.000 -0.011 0.000 1.054 18 Q CA -0.332 55.459 55.803 -0.019 0.000 0.835 18 Q CB 1.850 30.567 28.738 -0.035 0.000 1.339 18 Q HN 0.665 nan 8.270 nan 0.000 0.447 19 G N 0.489 109.280 108.800 -0.015 0.000 2.143 19 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 19 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 19 G C 0.297 175.109 174.900 -0.147 0.000 0.981 19 G CA 0.530 45.582 45.100 -0.080 0.000 0.665 19 G HN 0.805 nan 8.290 nan 0.000 0.528 20 V N -4.624 115.247 119.914 -0.072 0.000 3.017 20 V HA 0.618 4.739 4.120 0.000 0.000 0.354 20 V C 1.080 177.267 176.094 0.155 0.000 1.389 20 V CA 0.123 62.402 62.300 -0.035 0.000 1.163 20 V CB -1.098 30.779 31.823 0.090 0.000 1.178 20 V HN 1.048 nan 8.190 nan 0.000 0.547 21 F N -1.583 118.498 119.950 0.217 0.000 3.057 21 F HA -0.266 4.261 4.527 0.000 0.000 0.287 21 F C 1.119 177.113 175.800 0.323 0.000 0.834 21 F CA 0.794 58.918 58.000 0.206 0.000 1.147 21 F CB -2.670 36.395 39.000 0.108 0.000 1.245 21 F HN 0.422 nan 8.300 nan 0.000 0.509 22 F N 0.637 120.800 119.950 0.354 0.000 2.134 22 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 22 F C 2.347 178.355 175.800 0.347 0.000 1.097 22 F CA 2.357 60.556 58.000 0.332 0.000 1.264 22 F CB -0.205 38.911 39.000 0.193 0.000 1.001 22 F HN -0.012 nan 8.300 nan 0.000 0.479 23 R N 0.125 120.927 120.500 0.503 0.000 2.075 23 R HA -0.124 4.216 4.340 0.000 0.000 0.232 23 R C 2.184 178.644 176.300 0.267 0.000 1.126 23 R CA 1.592 57.935 56.100 0.405 0.000 0.963 23 R CB -0.330 30.181 30.300 0.352 0.000 0.858 23 R HN 0.251 nan 8.270 nan 0.000 0.435 24 K N -0.452 120.074 120.400 0.210 0.000 2.057 24 K HA -0.108 4.212 4.320 0.000 0.000 0.206 24 K C 2.033 178.618 176.600 -0.025 0.000 1.050 24 K CA 1.074 57.389 56.287 0.047 0.000 0.935 24 K CB -0.110 32.345 32.500 -0.075 0.000 0.715 24 K HN 0.309 nan 8.250 nan 0.000 0.439 25 H N 0.237 119.358 119.070 0.086 0.000 2.353 25 H HA -0.068 4.488 4.556 0.000 0.000 0.300 25 H C 2.091 177.382 175.328 -0.060 0.000 1.090 25 H CA 1.551 57.647 56.048 0.081 0.000 1.327 25 H CB -0.121 29.734 29.762 0.155 0.000 1.383 25 H HN 0.173 nan 8.280 nan 0.000 0.508 26 T N -0.105 114.486 114.554 0.063 0.000 2.708 26 T HA -0.162 4.188 4.350 0.000 0.000 0.266 26 T C 2.324 176.712 174.700 -0.520 0.000 1.037 26 T CA 1.565 63.567 62.100 -0.163 0.000 1.146 26 T CB -0.294 68.635 68.868 0.102 0.000 0.865 26 T HN 0.292 nan 8.240 nan 0.000 0.435 27 S N 0.205 115.723 115.700 -0.303 0.000 2.370 27 S HA -0.226 4.244 4.470 0.000 0.000 0.226 27 S C 1.967 176.376 174.600 -0.318 0.000 1.033 27 S CA 1.651 59.615 58.200 -0.393 0.000 1.011 27 S CB -0.548 62.717 63.200 0.107 0.000 0.852 27 S HN 0.719 nan 8.310 nan 0.000 0.457 28 H N -0.276 118.614 119.070 -0.300 0.000 2.321 28 H HA -0.106 4.450 4.556 0.000 0.000 0.300 28 H C 2.295 177.392 175.328 -0.384 0.000 1.087 28 H CA 1.844 57.731 56.048 -0.268 0.000 1.319 28 H CB -0.133 29.509 29.762 -0.199 0.000 1.379 28 H HN 0.463 nan 8.280 nan 0.000 0.501 29 E N 0.624 120.440 120.200 -0.640 0.000 2.106 29 E HA -0.069 4.281 4.350 0.000 0.000 0.192 29 E C 2.259 178.428 176.600 -0.718 0.000 0.984 29 E CA 1.157 57.011 56.400 -0.910 0.000 0.806 29 E CB -0.296 28.389 29.700 -1.691 0.000 0.750 29 E HN 0.520 nan 8.360 nan 0.000 0.458 30 A N 0.784 123.173 122.820 -0.719 0.000 1.883 30 A HA -0.246 4.075 4.320 0.000 0.000 0.217 30 A C 2.081 179.465 177.584 -0.334 0.000 1.186 30 A CA 2.068 53.774 52.037 -0.550 0.000 0.624 30 A CB -0.498 17.980 19.000 -0.869 0.000 0.822 30 A HN 0.202 nan 8.150 nan 0.000 0.444 31 K N -0.501 119.716 120.400 -0.306 0.000 2.097 31 K HA -0.149 4.171 4.320 0.000 0.000 0.205 31 K C 2.205 178.704 176.600 -0.168 0.000 1.050 31 K CA 1.598 57.793 56.287 -0.154 0.000 0.938 31 K CB -0.159 32.292 32.500 -0.082 0.000 0.718 31 K HN 0.698 nan 8.250 nan 0.000 0.442 32 R N 0.726 121.069 120.500 -0.263 0.000 2.236 32 R HA 0.012 4.352 4.340 0.000 0.000 0.208 32 R C 1.392 177.572 176.300 -0.201 0.000 1.036 32 R CA 0.834 56.791 56.100 -0.237 0.000 1.001 32 R CB -0.151 29.941 30.300 -0.347 0.000 0.896 32 R HN 0.118 nan 8.270 nan 0.000 0.464 33 L N 0.791 121.881 121.223 -0.221 0.000 2.592 33 L HA 0.298 4.638 4.340 0.000 0.000 0.227 33 L C 0.677 177.497 176.870 -0.084 0.000 1.127 33 L CA 0.427 55.172 54.840 -0.158 0.000 0.884 33 L CB 0.218 42.165 42.059 -0.187 0.000 1.065 33 L HN 0.600 nan 8.230 nan 0.000 0.457 34 G N 1.020 109.776 108.800 -0.074 0.000 2.225 34 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 34 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 34 G C -0.181 174.739 174.900 0.033 0.000 1.060 34 G CA 0.076 45.164 45.100 -0.019 0.000 0.833 34 G HN 0.124 nan 8.290 nan 0.000 0.498 35 V N 0.346 120.269 119.914 0.015 0.000 2.555 35 V HA 0.682 4.802 4.120 0.000 0.000 0.302 35 V C 0.696 176.887 176.094 0.161 0.000 1.038 35 V CA -0.910 61.451 62.300 0.102 0.000 0.887 35 V CB 1.704 33.554 31.823 0.044 0.000 0.991 35 V HN 0.466 nan 8.190 nan 0.000 0.434 36 R N 1.820 122.477 120.500 0.262 0.000 2.782 36 R HA 0.910 5.250 4.340 0.000 0.000 0.258 36 R C 0.342 176.864 176.300 0.370 0.000 1.055 36 R CA -0.081 56.198 56.100 0.298 0.000 1.065 36 R CB 1.918 32.339 30.300 0.200 0.000 1.172 36 R HN 1.029 nan 8.270 nan 0.000 0.510 37 G N 0.137 108.972 108.800 0.058 0.000 2.288 37 G HA2 0.099 4.059 3.960 0.000 0.000 0.227 37 G HA3 0.099 4.059 3.960 0.000 0.000 0.227 37 G C -2.080 172.170 174.900 -1.083 0.000 1.339 37 G CA -0.376 44.431 45.100 -0.488 0.000 1.057 37 G HN 0.677 nan 8.290 nan 0.000 0.470 38 W N -0.895 119.661 121.300 -1.240 0.000 3.059 38 W HA 0.618 5.277 4.660 -0.000 0.000 0.329 38 W C -0.419 175.774 176.519 -0.543 0.000 1.246 38 W CA -0.773 55.842 57.345 -1.217 0.000 1.190 38 W CB 0.486 29.482 29.460 -0.775 0.000 1.423 38 W HN 1.579 nan 8.180 nan 0.000 0.571 39 C N 1.436 120.710 119.300 -0.044 0.000 3.291 39 C HA 0.923 5.383 4.460 0.000 0.000 0.316 39 C C -0.407 174.741 174.990 0.263 0.000 1.391 39 C CA -0.899 58.169 59.018 0.084 0.000 1.394 39 C CB 1.453 29.453 27.740 0.434 0.000 1.744 39 C HN 0.982 nan 8.230 nan 0.000 0.461 40 M N 1.014 120.726 119.600 0.186 0.000 2.520 40 M HA 0.495 4.975 4.480 0.000 0.000 0.280 40 M C -1.771 174.588 176.300 0.099 0.000 1.232 40 M CA -0.389 55.011 55.300 0.167 0.000 0.892 40 M CB 1.692 34.431 32.600 0.231 0.000 1.728 40 M HN 0.804 nan 8.290 nan 0.000 0.475 41 N N 1.673 120.431 118.700 0.096 0.000 2.514 41 N HA 0.383 5.124 4.740 0.000 0.000 0.277 41 N C -0.527 174.996 175.510 0.020 0.000 1.126 41 N CA 0.014 53.092 53.050 0.047 0.000 0.978 41 N CB 1.428 39.960 38.487 0.075 0.000 1.106 41 N HN 0.764 nan 8.380 nan 0.000 0.461 42 T N -0.640 113.893 114.554 -0.034 0.000 2.944 42 T HA 0.300 4.650 4.350 0.000 0.000 0.284 42 T C 1.042 175.721 174.700 -0.035 0.000 1.010 42 T CA -0.709 61.368 62.100 -0.038 0.000 1.025 42 T CB 1.587 70.405 68.868 -0.084 0.000 1.079 42 T HN 0.388 nan 8.240 nan 0.000 0.516 43 R N -0.005 120.482 120.500 -0.023 0.000 2.285 43 R HA -0.005 4.335 4.340 0.000 0.000 0.213 43 R C 0.748 177.032 176.300 -0.027 0.000 1.068 43 R CA 0.876 56.965 56.100 -0.017 0.000 1.004 43 R CB -0.082 30.213 30.300 -0.008 0.000 0.873 43 R HN 0.627 nan 8.270 nan 0.000 0.467 44 D N -0.729 119.642 120.400 -0.048 0.000 2.339 44 D HA 0.066 4.706 4.640 0.000 0.000 0.217 44 D C 1.006 177.263 176.300 -0.071 0.000 1.050 44 D CA 0.720 54.689 54.000 -0.051 0.000 0.856 44 D CB 0.736 41.496 40.800 -0.066 0.000 0.922 44 D HN 0.363 nan 8.370 nan 0.000 0.518 45 G N 1.598 110.348 108.800 -0.082 0.000 2.137 45 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 45 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 45 G C 0.614 175.416 174.900 -0.163 0.000 1.002 45 G CA 0.823 45.868 45.100 -0.090 0.000 0.702 45 G HN 0.474 nan 8.290 nan 0.000 0.515 46 T N -3.220 111.191 114.554 -0.238 0.000 2.919 46 T HA 0.786 5.136 4.350 0.000 0.000 0.282 46 T C -0.286 174.236 174.700 -0.296 0.000 1.020 46 T CA -0.446 61.422 62.100 -0.387 0.000 0.994 46 T CB 2.852 71.307 68.868 -0.689 0.000 1.180 46 T HN 0.827 nan 8.240 nan 0.000 0.566 47 V N 1.914 121.627 119.914 -0.334 0.000 2.487 47 V HA 0.633 4.753 4.120 0.000 0.000 0.298 47 V C -0.172 175.816 176.094 -0.178 0.000 1.028 47 V CA -0.860 61.339 62.300 -0.169 0.000 0.860 47 V CB 1.316 33.073 31.823 -0.110 0.000 0.991 47 V HN 1.143 nan 8.190 nan 0.000 0.427 48 K N 3.378 123.631 120.400 -0.245 0.000 2.395 48 K HA 0.988 5.308 4.320 0.000 0.000 0.247 48 K C -0.214 175.825 176.600 -0.935 0.000 0.973 48 K CA -0.508 55.452 56.287 -0.544 0.000 0.828 48 K CB 2.833 35.114 32.500 -0.364 0.000 1.272 48 K HN 0.876 nan 8.250 nan 0.000 0.439 49 G N 0.550 108.336 108.800 -1.690 0.000 2.348 49 G HA2 0.270 4.230 3.960 0.000 0.000 0.296 49 G HA3 0.270 4.230 3.960 0.000 0.000 0.296 49 G C -1.900 172.009 174.900 -1.652 0.000 1.258 49 G CA -0.757 43.063 45.100 -2.134 0.000 0.868 49 G HN 0.545 nan 8.290 nan 0.000 0.488 50 Q N -0.827 118.204 119.800 -1.282 0.000 2.421 50 Q HA 0.690 5.030 4.340 0.000 0.000 0.280 50 Q C -1.276 174.760 176.000 0.060 0.000 1.085 50 Q CA -0.726 54.865 55.803 -0.353 0.000 0.807 50 Q CB 3.120 31.784 28.738 -0.123 0.000 1.405 50 Q HN 0.453 nan 8.270 nan 0.000 0.419 51 L N 0.861 122.263 121.223 0.299 0.000 2.370 51 L HA 0.613 4.953 4.340 0.000 0.000 0.266 51 L C -0.693 176.393 176.870 0.360 0.000 1.002 51 L CA -0.705 54.339 54.840 0.339 0.000 0.818 51 L CB 2.184 44.424 42.059 0.301 0.000 1.325 51 L HN 0.565 nan 8.230 nan 0.000 0.418 52 E N 1.694 122.140 120.200 0.411 0.000 2.263 52 E HA 0.807 5.157 4.350 0.000 0.000 0.268 52 E C -1.261 175.616 176.600 0.462 0.000 0.884 52 E CA -0.647 56.005 56.400 0.421 0.000 0.766 52 E CB 2.779 32.812 29.700 0.555 0.000 1.196 52 E HN 0.696 nan 8.360 nan 0.000 0.416 53 A N 3.290 126.307 122.820 0.329 0.000 2.544 53 A HA 0.587 4.907 4.320 0.000 0.000 0.291 53 A C -2.979 174.739 177.584 0.224 0.000 1.055 53 A CA -1.301 50.929 52.037 0.321 0.000 0.651 53 A CB 0.979 20.126 19.000 0.245 0.000 1.296 53 A HN 0.328 nan 8.150 nan 0.000 0.431 54 P HA 0.207 nan 4.420 nan 0.000 0.268 54 P C 1.068 178.498 177.300 0.217 0.000 1.208 54 P CA -0.192 63.041 63.100 0.222 0.000 0.777 54 P CB 0.332 32.120 31.700 0.147 0.000 0.875 55 M N 2.724 122.460 119.600 0.226 0.000 2.088 55 M HA -0.211 4.269 4.480 0.000 0.000 0.256 55 M C 1.585 177.858 176.300 -0.046 0.000 1.071 55 M CA 2.321 57.579 55.300 -0.070 0.000 1.097 55 M CB -1.005 31.416 32.600 -0.298 0.000 1.315 55 M HN 0.233 nan 8.290 nan 0.000 0.406 56 M N 0.180 119.774 119.600 -0.011 0.000 2.080 56 M HA -0.230 4.250 4.480 0.000 0.000 0.260 56 M C 1.920 178.211 176.300 -0.016 0.000 1.068 56 M CA 1.879 57.166 55.300 -0.023 0.000 1.109 56 M CB -1.938 30.655 32.600 -0.011 0.000 1.342 56 M HN 0.466 nan 8.290 nan 0.000 0.405 57 N N 0.365 119.074 118.700 0.015 0.000 2.120 57 N HA -0.159 4.581 4.740 0.000 0.000 0.188 57 N C 1.844 177.361 175.510 0.012 0.000 1.024 57 N CA 1.026 54.084 53.050 0.013 0.000 0.852 57 N CB -0.305 38.212 38.487 0.050 0.000 1.003 57 N HN 0.169 nan 8.380 nan 0.000 0.424 58 L N 1.459 122.704 121.223 0.036 0.000 2.012 58 L HA -0.091 4.249 4.340 0.000 0.000 0.210 58 L C 2.257 179.111 176.870 -0.027 0.000 1.073 58 L CA 1.553 56.412 54.840 0.031 0.000 0.748 58 L CB -0.429 41.666 42.059 0.059 0.000 0.891 58 L HN 0.100 nan 8.230 nan 0.000 0.431 59 M N -1.051 118.517 119.600 -0.053 0.000 2.254 59 M HA -0.133 4.347 4.480 0.000 0.000 0.265 59 M C 2.135 178.418 176.300 -0.029 0.000 1.066 59 M CA 1.237 56.492 55.300 -0.074 0.000 1.123 59 M CB -1.033 31.512 32.600 -0.091 0.000 1.388 59 M HN 0.361 nan 8.290 nan 0.000 0.425 60 E N -0.225 119.960 120.200 -0.025 0.000 2.085 60 E HA -0.244 4.106 4.350 0.000 0.000 0.194 60 E C 1.922 178.559 176.600 0.061 0.000 0.994 60 E CA 1.415 57.813 56.400 -0.003 0.000 0.801 60 E CB -0.215 29.460 29.700 -0.042 0.000 0.743 60 E HN 0.275 nan 8.360 nan 0.000 0.453 61 M N 1.424 121.028 119.600 0.007 0.000 2.132 61 M HA -0.165 4.315 4.480 0.000 0.000 0.263 61 M C 2.062 178.407 176.300 0.074 0.000 1.065 61 M CA 1.673 56.978 55.300 0.009 0.000 1.122 61 M CB -0.076 32.485 32.600 -0.064 0.000 1.365 61 M HN -0.165 nan 8.290 nan 0.000 0.411 62 K N -1.575 118.817 120.400 -0.013 0.000 2.063 62 K HA -0.293 4.027 4.320 0.000 0.000 0.208 62 K C 2.150 178.765 176.600 0.026 0.000 1.048 62 K CA 2.151 58.369 56.287 -0.114 0.000 0.928 62 K CB -0.511 31.753 32.500 -0.393 0.000 0.713 62 K HN 0.615 nan 8.250 nan 0.000 0.442 63 H N -1.094 117.966 119.070 -0.016 0.000 2.319 63 H HA -0.208 4.348 4.556 0.000 0.000 0.299 63 H C 1.857 177.244 175.328 0.098 0.000 1.092 63 H CA 2.527 58.593 56.048 0.029 0.000 1.302 63 H CB -0.417 29.357 29.762 0.020 0.000 1.373 63 H HN 0.479 nan 8.280 nan 0.000 0.497 64 W N 0.819 122.145 121.300 0.043 0.000 2.363 64 W HA -0.131 4.529 4.660 0.000 0.000 0.296 64 W C 1.682 178.160 176.519 -0.068 0.000 1.212 64 W CA 1.530 58.859 57.345 -0.027 0.000 1.260 64 W CB -0.245 29.194 29.460 -0.035 0.000 1.131 64 W HN 0.240 nan 8.180 nan 0.000 0.530 65 L N 0.653 121.983 121.223 0.178 0.000 2.201 65 L HA -0.151 4.189 4.340 0.000 0.000 0.212 65 L C 2.245 179.131 176.870 0.027 0.000 1.105 65 L CA 1.883 56.771 54.840 0.079 0.000 0.775 65 L CB -0.674 41.507 42.059 0.203 0.000 0.913 65 L HN 0.211 nan 8.230 nan 0.000 0.440 66 E N -1.678 118.534 120.200 0.020 0.000 2.498 66 E HA -0.061 4.289 4.350 0.000 0.000 0.203 66 E C 1.358 177.868 176.600 -0.149 0.000 1.013 66 E CA -0.065 56.342 56.400 0.012 0.000 0.927 66 E CB -0.162 29.629 29.700 0.152 0.000 1.012 66 E HN 0.410 nan 8.360 nan 0.000 0.482 67 N N 1.669 120.186 118.700 -0.304 0.000 2.422 67 N HA -0.103 4.637 4.740 0.000 0.000 0.181 67 N C 0.071 175.433 175.510 -0.247 0.000 1.080 67 N CA 0.389 53.221 53.050 -0.363 0.000 0.893 67 N CB 0.018 38.156 38.487 -0.581 0.000 0.973 67 N HN 0.040 nan 8.380 nan 0.000 0.456 68 N N 0.971 119.517 118.700 -0.256 0.000 2.756 68 N HA -0.172 4.568 4.740 0.000 0.000 0.248 68 N C -1.083 174.310 175.510 -0.195 0.000 1.062 68 N CA 0.575 53.508 53.050 -0.194 0.000 0.696 68 N CB -1.121 37.298 38.487 -0.114 0.000 0.946 68 N HN 0.372 nan 8.380 nan 0.000 0.548 69 R N 0.219 120.549 120.500 -0.283 0.000 2.772 69 R HA 0.315 4.655 4.340 0.000 0.000 0.358 69 R C -0.325 175.800 176.300 -0.291 0.000 1.143 69 R CA -0.355 55.618 56.100 -0.212 0.000 1.153 69 R CB 0.361 30.584 30.300 -0.129 0.000 1.329 69 R HN 0.295 nan 8.270 nan 0.000 0.615 70 I N 2.157 122.502 120.570 -0.376 0.000 2.336 70 I HA 0.278 4.448 4.170 0.000 0.000 0.292 70 I C -2.118 173.830 176.117 -0.281 0.000 0.991 70 I CA -2.446 58.589 61.300 -0.442 0.000 1.227 70 I CB 1.529 39.142 38.000 -0.645 0.000 1.366 70 I HN -0.212 nan 8.210 nan 0.000 0.466 71 P HA 0.019 nan 4.420 nan 0.000 0.262 71 P C 0.048 177.311 177.300 -0.063 0.000 1.182 71 P CA 0.448 63.447 63.100 -0.168 0.000 0.761 71 P CB 0.224 31.826 31.700 -0.163 0.000 0.795 72 N N -0.949 117.755 118.700 0.008 0.000 2.946 72 N HA -0.225 4.515 4.740 0.000 0.000 0.228 72 N C 0.228 175.768 175.510 0.050 0.000 0.873 72 N CA 1.725 54.803 53.050 0.047 0.000 1.029 72 N CB -1.434 37.110 38.487 0.096 0.000 1.047 72 N HN 0.564 nan 8.380 nan 0.000 0.612 73 A N 0.833 123.684 122.820 0.051 0.000 2.293 73 A HA 0.587 4.907 4.320 0.000 0.000 0.302 73 A C 0.244 177.843 177.584 0.026 0.000 1.119 73 A CA -0.065 52.028 52.037 0.093 0.000 0.823 73 A CB 0.839 19.991 19.000 0.254 0.000 1.097 73 A HN 0.072 nan 8.150 nan 0.000 0.491 74 K N 2.131 122.541 120.400 0.017 0.000 2.572 74 K HA 0.377 4.697 4.320 0.000 0.000 0.244 74 K C -1.426 175.166 176.600 -0.012 0.000 0.965 74 K CA -0.415 55.867 56.287 -0.008 0.000 0.943 74 K CB 1.485 33.979 32.500 -0.010 0.000 1.154 74 K HN 0.341 nan 8.250 nan 0.000 0.447 75 V N 2.808 122.713 119.914 -0.016 0.000 2.385 75 V HA 0.035 4.155 4.120 0.000 0.000 0.269 75 V C 1.585 177.674 176.094 -0.008 0.000 1.043 75 V CA 0.010 62.303 62.300 -0.011 0.000 0.906 75 V CB 1.155 32.973 31.823 -0.008 0.000 0.995 75 V HN 0.844 nan 8.190 nan 0.000 0.467 76 S N 4.071 119.776 115.700 0.009 0.000 2.446 76 S HA 0.112 4.582 4.470 0.000 0.000 0.225 76 S C 0.472 175.059 174.600 -0.021 0.000 1.016 76 S CA 0.227 58.425 58.200 -0.005 0.000 0.943 76 S CB -0.019 63.182 63.200 0.001 0.000 0.786 76 S HN 0.874 nan 8.310 nan 0.000 0.508 77 K N -0.791 119.617 120.400 0.013 0.000 2.639 77 K HA 0.672 4.992 4.320 0.000 0.000 0.279 77 K C -1.909 174.735 176.600 0.073 0.000 0.976 77 K CA -0.779 55.498 56.287 -0.017 0.000 0.861 77 K CB 0.957 33.364 32.500 -0.156 0.000 1.436 77 K HN 0.127 nan 8.250 nan 0.000 0.400 78 A N 1.912 124.740 122.820 0.013 0.000 2.330 78 A HA 0.531 4.851 4.320 0.000 0.000 0.313 78 A C -1.162 176.247 177.584 -0.291 0.000 1.124 78 A CA -0.676 51.305 52.037 -0.093 0.000 0.774 78 A CB 0.983 19.955 19.000 -0.046 0.000 1.198 78 A HN 0.692 nan 8.150 nan 0.000 0.465 79 E N 1.133 121.123 120.200 -0.350 0.000 2.183 79 E HA 0.630 4.980 4.350 0.000 0.000 0.271 79 E C -1.589 174.655 176.600 -0.593 0.000 0.919 79 E CA -0.217 56.005 56.400 -0.297 0.000 0.781 79 E CB 1.830 31.529 29.700 -0.001 0.000 1.140 79 E HN 0.543 nan 8.360 nan 0.000 0.402 80 F N 0.416 120.449 119.950 0.139 0.000 2.577 80 F HA 0.276 4.803 4.527 -0.000 0.000 0.318 80 F C 0.749 176.612 175.800 0.104 0.000 1.065 80 F CA -0.920 57.164 58.000 0.140 0.000 0.929 80 F CB 1.664 40.739 39.000 0.124 0.000 1.237 80 F HN 0.372 nan 8.300 nan 0.000 0.468 81 S N 0.475 116.353 115.700 0.297 0.000 2.661 81 S HA 0.359 4.829 4.470 0.000 0.000 0.265 81 S C -0.249 174.461 174.600 0.184 0.000 1.225 81 S CA -0.948 57.369 58.200 0.195 0.000 0.986 81 S CB 0.494 63.791 63.200 0.161 0.000 1.008 81 S HN 0.655 nan 8.310 nan 0.000 0.565 82 Q N -0.145 119.734 119.800 0.132 0.000 2.432 82 Q HA 0.287 4.627 4.340 0.000 0.000 0.264 82 Q C -0.432 175.638 176.000 0.118 0.000 1.035 82 Q CA 0.118 55.985 55.803 0.107 0.000 0.908 82 Q CB 0.296 29.086 28.738 0.086 0.000 1.280 82 Q HN 0.573 nan 8.270 nan 0.000 0.455 83 I N 2.293 122.921 120.570 0.096 0.000 2.441 83 I HA 0.011 4.181 4.170 0.000 0.000 0.287 83 I C 0.228 176.443 176.117 0.164 0.000 1.049 83 I CA 0.070 61.442 61.300 0.121 0.000 1.381 83 I CB 0.548 38.577 38.000 0.049 0.000 1.409 83 I HN 0.515 nan 8.210 nan 0.000 0.523 84 Q N 5.325 125.248 119.800 0.205 0.000 2.365 84 Q HA 0.497 4.837 4.340 0.000 0.000 0.269 84 Q C -0.958 175.167 176.000 0.209 0.000 1.061 84 Q CA -0.936 54.977 55.803 0.184 0.000 0.816 84 Q CB 2.366 31.173 28.738 0.114 0.000 1.325 84 Q HN 0.535 nan 8.270 nan 0.000 0.446 85 E N 2.935 123.198 120.200 0.105 0.000 2.354 85 E HA 0.351 4.701 4.350 0.000 0.000 0.269 85 E C -0.659 175.843 176.600 -0.163 0.000 1.036 85 E CA -0.470 55.794 56.400 -0.227 0.000 0.876 85 E CB 0.740 30.241 29.700 -0.332 0.000 1.009 85 E HN 0.614 nan 8.360 nan 0.000 0.416 86 I N 0.364 120.795 120.570 -0.232 0.000 2.740 86 I HA 0.349 4.519 4.170 0.000 0.000 0.303 86 I C 0.889 176.884 176.117 -0.202 0.000 1.044 86 I CA -0.843 60.361 61.300 -0.160 0.000 1.064 86 I CB 1.925 39.860 38.000 -0.108 0.000 1.249 86 I HN 0.623 nan 8.210 nan 0.000 0.433 87 E N 1.684 121.798 120.200 -0.144 0.000 2.077 87 E HA -0.116 4.234 4.350 0.000 0.000 0.193 87 E C -0.308 176.202 176.600 -0.150 0.000 0.989 87 E CA 1.332 57.653 56.400 -0.132 0.000 0.800 87 E CB 0.375 30.023 29.700 -0.087 0.000 0.746 87 E HN 0.764 nan 8.360 nan 0.000 0.452 88 D N -2.438 117.871 120.400 -0.151 0.000 2.653 88 D HA 0.098 4.738 4.640 0.000 0.000 0.258 88 D C -1.318 174.901 176.300 -0.136 0.000 1.252 88 D CA -0.582 53.327 54.000 -0.152 0.000 0.777 88 D CB 0.509 41.277 40.800 -0.054 0.000 1.339 88 D HN -0.050 nan 8.370 nan 0.000 0.422 89 Y N 0.836 121.122 120.300 -0.023 0.000 2.712 89 Y HA -0.008 4.543 4.550 0.000 0.000 0.333 89 Y C 2.181 178.030 175.900 -0.085 0.000 1.225 89 Y CA 0.687 58.780 58.100 -0.011 0.000 1.499 89 Y CB 0.546 39.031 38.460 0.042 0.000 1.288 89 Y HN 0.300 nan 8.280 nan 0.000 0.575 90 T N -0.834 113.700 114.554 -0.033 0.000 3.014 90 T HA 0.229 4.579 4.350 0.000 0.000 0.250 90 T C -0.065 174.411 174.700 -0.373 0.000 1.060 90 T CA 0.016 61.945 62.100 -0.284 0.000 1.040 90 T CB -0.139 68.437 68.868 -0.486 0.000 0.971 90 T HN 0.169 nan 8.240 nan 0.000 0.497 91 F N 2.418 122.460 119.950 0.154 0.000 2.450 91 F HA 0.489 5.016 4.527 0.001 0.000 0.332 91 F C 1.896 177.714 175.800 0.030 0.000 1.093 91 F CA -1.111 56.942 58.000 0.088 0.000 1.003 91 F CB 1.765 40.834 39.000 0.114 0.000 1.151 91 F HN 0.028 nan 8.300 nan 0.000 0.474 92 T N -2.689 111.981 114.554 0.193 0.000 2.904 92 T HA 0.070 4.420 4.350 0.000 0.000 0.267 92 T C 0.885 175.603 174.700 0.030 0.000 1.059 92 T CA 1.265 63.407 62.100 0.071 0.000 1.137 92 T CB 0.085 68.987 68.868 0.058 0.000 0.879 92 T HN 0.510 nan 8.240 nan 0.000 0.467 93 S N -0.902 114.851 115.700 0.087 0.000 3.813 93 S HA 0.609 5.079 4.470 0.000 0.000 0.309 93 S C -2.286 172.395 174.600 0.135 0.000 1.136 93 S CA -0.909 57.336 58.200 0.076 0.000 1.190 93 S CB 0.511 63.751 63.200 0.066 0.000 1.582 93 S HN 0.290 nan 8.310 nan 0.000 0.647 94 F N 2.067 122.019 119.950 0.003 0.000 2.518 94 F HA 0.685 5.212 4.527 0.000 0.000 0.323 94 F C -1.110 174.698 175.800 0.014 0.000 1.129 94 F CA -0.513 57.486 58.000 -0.002 0.000 0.920 94 F CB 1.719 40.712 39.000 -0.010 0.000 1.160 94 F HN 0.553 nan 8.300 nan 0.000 0.440 95 D N 5.194 125.420 120.400 -0.290 0.000 2.481 95 D HA 0.463 5.103 4.640 0.000 0.000 0.244 95 D C -0.947 175.279 176.300 -0.124 0.000 1.057 95 D CA -0.287 53.648 54.000 -0.107 0.000 0.848 95 D CB 1.806 42.524 40.800 -0.136 0.000 1.388 95 D HN 0.451 nan 8.370 nan 0.000 0.475 96 I N 3.595 124.165 120.570 -0.000 0.000 2.325 96 I HA 0.228 4.398 4.170 0.000 0.000 0.291 96 I C 0.409 176.367 176.117 -0.266 0.000 1.019 96 I CA -0.719 60.560 61.300 -0.035 0.000 1.302 96 I CB 0.754 38.779 38.000 0.041 0.000 1.401 96 I HN 0.010 nan 8.210 nan 0.000 0.485 97 K N 5.502 125.763 120.400 -0.232 0.000 2.087 97 K HA 0.593 4.913 4.320 0.000 0.000 0.255 97 K C -0.639 175.688 176.600 -0.454 0.000 0.988 97 K CA -0.677 55.424 56.287 -0.310 0.000 0.915 97 K CB 1.364 33.747 32.500 -0.195 0.000 1.043 97 K HN 0.548 nan 8.250 nan 0.000 0.457 98 H N 0.000 119.075 119.070 0.008 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.058 56.048 0.016 0.000 1.023 98 H CB 0.000 29.773 29.762 0.019 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496