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 2vtx_1_J DATA FIRST_RESID 17 DATA SEQUENCE LIWGCELNEQ NKTFEFKXXX XXXXXXHQLA LRTVCLGDKA KDEFHIVEIV DATA SEQUENCE DQEEGAEKVV PIATLKPSIL PMATMVGIEL DPPVTFRLKA GSGPLYISGQ DATA SEQUENCE HV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 177.020 176.870 0.251 0.000 1.165 17 L CA 0.000 54.967 54.840 0.212 0.000 0.813 17 L CB 0.000 42.174 42.059 0.192 0.000 0.961 18 I N 1.938 122.606 120.570 0.164 0.000 2.496 18 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 18 I C -1.109 175.118 176.117 0.185 0.000 1.080 18 I CA 0.201 61.580 61.300 0.132 0.000 1.404 18 I CB 0.549 38.578 38.000 0.048 0.000 1.403 18 I HN 0.699 nan 8.210 nan 0.000 0.539 19 W N 7.173 128.440 121.300 -0.056 0.000 2.647 19 W HA 0.733 5.393 4.660 -0.000 0.000 0.353 19 W C -0.695 175.731 176.519 -0.155 0.000 1.080 19 W CA -0.416 56.881 57.345 -0.079 0.000 1.208 19 W CB 1.771 31.138 29.460 -0.154 0.000 1.396 19 W HN 0.506 nan 8.180 nan 0.000 0.573 20 G N 1.613 109.385 108.800 -1.714 0.000 2.733 20 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 20 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 20 G C -1.612 172.288 174.900 -1.667 0.000 1.422 20 G CA -0.541 43.631 45.100 -1.547 0.000 0.942 20 G HN 1.135 nan 8.290 nan 0.000 0.510 21 C N -0.190 118.367 119.300 -1.238 0.000 2.971 21 C HA 0.908 5.368 4.460 -0.000 0.000 0.310 21 C C -0.459 174.330 174.990 -0.334 0.000 1.285 21 C CA -1.120 57.410 59.018 -0.814 0.000 1.593 21 C CB 1.576 28.602 27.740 -1.189 0.000 2.076 21 C HN 0.904 nan 8.230 nan 0.000 0.472 22 E N 1.023 121.133 120.200 -0.150 0.000 2.145 22 E HA 0.678 5.028 4.350 -0.000 0.000 0.270 22 E C -1.279 175.295 176.600 -0.044 0.000 0.906 22 E CA -0.440 55.915 56.400 -0.075 0.000 0.761 22 E CB 0.896 30.599 29.700 0.005 0.000 1.116 22 E HN 0.706 nan 8.360 nan 0.000 0.408 23 L N 4.102 125.281 121.223 -0.073 0.000 2.334 23 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 23 L C -0.170 176.679 176.870 -0.035 0.000 1.020 23 L CA -0.957 53.890 54.840 0.011 0.000 0.812 23 L CB 1.316 43.410 42.059 0.059 0.000 1.264 23 L HN 0.658 nan 8.230 nan 0.000 0.439 24 N N -1.441 117.264 118.700 0.008 0.000 3.106 24 N HA 0.096 4.836 4.740 -0.000 0.000 0.253 24 N C 0.052 175.570 175.510 0.013 0.000 1.506 24 N CA -0.923 52.127 53.050 -0.000 0.000 0.876 24 N CB 0.732 39.208 38.487 -0.018 0.000 1.452 24 N HN 0.565 nan 8.380 nan 0.000 0.542 25 E N -0.844 119.357 120.200 0.002 0.000 2.097 25 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 25 E C 0.821 177.428 176.600 0.012 0.000 1.000 25 E CA 1.881 58.281 56.400 -0.000 0.000 0.804 25 E CB 0.054 29.749 29.700 -0.008 0.000 0.740 25 E HN 0.525 nan 8.360 nan 0.000 0.454 26 Q N 0.319 120.129 119.800 0.016 0.000 2.020 26 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 26 Q C 0.501 176.523 176.000 0.036 0.000 0.982 26 Q CA 1.161 56.978 55.803 0.024 0.000 0.838 26 Q CB -0.473 28.279 28.738 0.024 0.000 0.899 26 Q HN 0.189 nan 8.270 nan 0.000 0.423 27 N N 1.045 119.774 118.700 0.048 0.000 3.194 27 N HA 0.141 4.881 4.740 -0.000 0.000 0.271 27 N C 0.097 175.661 175.510 0.090 0.000 1.308 27 N CA -0.047 53.047 53.050 0.075 0.000 1.042 27 N CB 0.763 39.308 38.487 0.097 0.000 1.310 27 N HN 0.124 nan 8.380 nan 0.000 0.502 28 K N -0.580 119.866 120.400 0.076 0.000 2.360 28 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 28 K C 0.192 176.868 176.600 0.126 0.000 1.046 28 K CA 0.836 57.172 56.287 0.082 0.000 0.945 28 K CB 0.221 32.756 32.500 0.059 0.000 0.750 28 K HN 0.182 nan 8.250 nan 0.000 0.464 29 T N -0.072 114.572 114.554 0.150 0.000 2.893 29 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 29 T C -1.846 173.024 174.700 0.283 0.000 1.027 29 T CA -0.587 61.627 62.100 0.189 0.000 0.988 29 T CB 1.042 69.979 68.868 0.116 0.000 1.043 29 T HN 0.053 nan 8.240 nan 0.000 0.461 30 F N 1.769 121.834 119.950 0.192 0.000 2.585 30 F HA 0.583 5.110 4.527 -0.000 0.000 0.319 30 F C -0.132 175.831 175.800 0.271 0.000 1.165 30 F CA -0.508 57.643 58.000 0.252 0.000 0.949 30 F CB 0.855 40.048 39.000 0.321 0.000 1.218 30 F HN 0.623 nan 8.300 nan 0.000 0.453 31 E N 4.994 125.189 120.200 -0.008 0.000 2.266 31 E HA 0.461 4.811 4.350 -0.000 0.000 0.277 31 E C -2.014 174.734 176.600 0.247 0.000 1.018 31 E CA -0.485 55.956 56.400 0.067 0.000 0.840 31 E CB 1.672 31.331 29.700 -0.069 0.000 1.082 31 E HN 0.480 nan 8.360 nan 0.000 0.395 32 F N 2.062 122.077 119.950 0.108 0.000 2.411 32 F HA 0.533 5.060 4.527 -0.000 0.000 0.352 32 F C 1.213 177.028 175.800 0.025 0.000 1.123 32 F CA -0.224 57.854 58.000 0.130 0.000 1.044 32 F CB 0.692 39.749 39.000 0.095 0.000 1.135 32 F HN 0.944 nan 8.300 nan 0.000 0.461 44 Q N 1.511 121.405 119.800 0.157 0.000 2.240 44 Q HA 0.507 4.847 4.340 -0.000 0.000 0.260 44 Q C -0.557 175.499 176.000 0.094 0.000 1.018 44 Q CA -1.224 54.650 55.803 0.118 0.000 0.898 44 Q CB 2.951 31.716 28.738 0.044 0.000 1.301 44 Q HN 0.413 nan 8.270 nan 0.000 0.469 45 L N 1.241 122.463 121.223 -0.001 0.000 2.280 45 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 45 L C -0.951 175.833 176.870 -0.142 0.000 1.023 45 L CA -0.520 54.192 54.840 -0.213 0.000 0.819 45 L CB 1.156 42.950 42.059 -0.443 0.000 1.212 45 L HN 0.724 nan 8.230 nan 0.000 0.420 46 A N 6.661 129.398 122.820 -0.138 0.000 2.276 46 A HA 0.492 4.812 4.320 -0.000 0.000 0.300 46 A C -0.242 177.289 177.584 -0.088 0.000 1.235 46 A CA -0.563 51.425 52.037 -0.082 0.000 0.867 46 A CB 0.283 19.250 19.000 -0.054 0.000 1.137 46 A HN 0.758 nan 8.150 nan 0.000 0.527 47 L N 2.970 124.159 121.223 -0.056 0.000 2.456 47 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 47 L C 1.239 178.090 176.870 -0.032 0.000 1.189 47 L CA -0.641 54.172 54.840 -0.046 0.000 0.846 47 L CB 0.313 42.348 42.059 -0.040 0.000 1.111 47 L HN 0.804 nan 8.230 nan 0.000 0.475 48 R N 0.956 121.439 120.500 -0.029 0.000 2.076 48 R HA 0.203 4.543 4.340 -0.000 0.000 0.203 48 R C 0.590 176.869 176.300 -0.034 0.000 1.229 48 R CA 0.882 56.965 56.100 -0.028 0.000 1.094 48 R CB -0.172 30.113 30.300 -0.026 0.000 0.991 48 R HN 0.792 nan 8.270 nan 0.000 0.471 49 T N -1.840 112.686 114.554 -0.047 0.000 2.916 49 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 49 T C -0.534 174.128 174.700 -0.063 0.000 1.064 49 T CA -0.729 61.342 62.100 -0.048 0.000 1.011 49 T CB 2.219 71.058 68.868 -0.048 0.000 1.152 49 T HN -0.148 nan 8.240 nan 0.000 0.510 50 V N 1.146 121.031 119.914 -0.049 0.000 2.588 50 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 50 V C -0.069 176.008 176.094 -0.028 0.000 1.042 50 V CA -0.568 61.703 62.300 -0.049 0.000 0.877 50 V CB 1.112 32.910 31.823 -0.042 0.000 0.996 50 V HN 1.504 nan 8.190 nan 0.000 0.425 51 C N 4.636 123.931 119.300 -0.008 0.000 3.285 51 C HA 0.780 5.240 4.460 -0.000 0.000 0.325 51 C C -1.256 173.751 174.990 0.028 0.000 1.304 51 C CA -1.004 58.020 59.018 0.009 0.000 1.319 51 C CB 0.653 28.403 27.740 0.016 0.000 1.640 51 C HN 0.793 nan 8.230 nan 0.000 0.477 52 L N 2.430 123.634 121.223 -0.031 0.000 2.334 52 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 52 L C 1.199 178.079 176.870 0.017 0.000 1.036 52 L CA -0.007 54.757 54.840 -0.128 0.000 0.807 52 L CB 1.322 43.226 42.059 -0.258 0.000 1.231 52 L HN 1.100 nan 8.230 nan 0.000 0.438 53 G N 0.015 108.781 108.800 -0.058 0.000 2.544 53 G HA2 0.055 4.015 3.960 -0.000 0.000 0.242 53 G HA3 0.055 4.015 3.960 -0.000 0.000 0.242 53 G C 0.589 175.505 174.900 0.026 0.000 1.247 53 G CA -0.291 44.876 45.100 0.111 0.000 0.840 53 G HN 0.868 nan 8.290 nan 0.000 0.578 54 D N 0.297 120.727 120.400 0.049 0.000 2.378 54 D HA -0.056 4.584 4.640 -0.000 0.000 0.222 54 D C 1.176 177.476 176.300 0.000 0.000 0.980 54 D CA 0.744 54.751 54.000 0.012 0.000 0.907 54 D CB 0.268 41.076 40.800 0.013 0.000 0.899 54 D HN 0.201 nan 8.370 nan 0.000 0.527 55 K N 0.053 120.455 120.400 0.003 0.000 2.374 55 K HA 0.392 4.712 4.320 -0.000 0.000 0.202 55 K C 0.333 176.932 176.600 -0.003 0.000 1.040 55 K CA -0.312 55.975 56.287 -0.000 0.000 1.085 55 K CB 0.512 33.016 32.500 0.007 0.000 0.873 55 K HN 0.205 nan 8.250 nan 0.000 0.539 56 A N 1.764 124.574 122.820 -0.016 0.000 2.565 56 A HA 0.024 4.344 4.320 -0.000 0.000 0.237 56 A C 0.170 177.776 177.584 0.037 0.000 1.053 56 A CA 0.241 52.288 52.037 0.016 0.000 0.755 56 A CB 0.021 18.971 19.000 -0.083 0.000 0.980 56 A HN 0.175 nan 8.150 nan 0.000 0.506 57 K N 0.693 121.137 120.400 0.073 0.000 2.276 57 K HA 0.066 4.386 4.320 -0.000 0.000 0.259 57 K C -0.270 176.361 176.600 0.052 0.000 1.001 57 K CA -0.114 56.196 56.287 0.039 0.000 0.927 57 K CB 0.415 32.923 32.500 0.014 0.000 0.969 57 K HN 0.683 nan 8.250 nan 0.000 0.490 58 D N 3.200 123.594 120.400 -0.011 0.000 2.551 58 D HA 0.019 4.659 4.640 -0.000 0.000 0.223 58 D C -0.911 175.321 176.300 -0.114 0.000 1.144 58 D CA 0.025 53.988 54.000 -0.061 0.000 1.025 58 D CB -0.279 40.479 40.800 -0.070 0.000 1.085 58 D HN 0.432 nan 8.370 nan 0.000 0.506 59 E N 0.063 120.201 120.200 -0.102 0.000 2.433 59 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 59 E C -0.756 175.735 176.600 -0.182 0.000 0.976 59 E CA -1.028 55.268 56.400 -0.173 0.000 0.793 59 E CB 0.472 30.111 29.700 -0.102 0.000 1.311 59 E HN -0.040 nan 8.360 nan 0.000 0.460 60 F N 1.445 121.427 119.950 0.053 0.000 2.578 60 F HA 0.160 4.687 4.527 -0.000 0.000 0.381 60 F C 0.317 176.140 175.800 0.038 0.000 1.069 60 F CA 0.389 58.435 58.000 0.078 0.000 1.231 60 F CB 0.258 39.279 39.000 0.035 0.000 1.086 60 F HN 0.368 nan 8.300 nan 0.000 0.564 61 H N 3.833 122.991 119.070 0.147 0.000 2.457 61 H HA 0.605 5.161 4.556 -0.000 0.000 0.335 61 H C -0.331 175.056 175.328 0.097 0.000 1.115 61 H CA -0.662 55.436 56.048 0.084 0.000 1.219 61 H CB 1.176 30.955 29.762 0.028 0.000 1.471 61 H HN 0.402 nan 8.280 nan 0.000 0.491 62 I N 2.718 123.388 120.570 0.166 0.000 2.498 62 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 62 I C -0.751 175.430 176.117 0.107 0.000 1.032 62 I CA -1.109 60.264 61.300 0.122 0.000 1.073 62 I CB 2.239 40.288 38.000 0.083 0.000 1.251 62 I HN 0.281 nan 8.210 nan 0.000 0.426 63 V N 6.830 126.807 119.914 0.103 0.000 2.495 63 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 63 V C -0.479 175.689 176.094 0.123 0.000 1.031 63 V CA 0.014 62.383 62.300 0.115 0.000 0.871 63 V CB 1.784 33.670 31.823 0.104 0.000 0.988 63 V HN 0.911 nan 8.190 nan 0.000 0.432 64 E N 6.007 126.291 120.200 0.139 0.000 2.299 64 E HA 0.657 5.007 4.350 -0.000 0.000 0.260 64 E C -1.188 175.512 176.600 0.166 0.000 0.944 64 E CA -1.142 55.332 56.400 0.123 0.000 0.815 64 E CB 2.758 32.507 29.700 0.080 0.000 1.252 64 E HN 0.599 nan 8.360 nan 0.000 0.418 65 I N 1.473 122.113 120.570 0.118 0.000 2.377 65 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 65 I C -0.934 175.190 176.117 0.012 0.000 0.987 65 I CA -0.973 60.362 61.300 0.058 0.000 1.185 65 I CB 1.793 39.822 38.000 0.049 0.000 1.341 65 I HN 0.319 nan 8.210 nan 0.000 0.455 66 V N 5.356 125.254 119.914 -0.027 0.000 2.459 66 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 66 V C -0.705 175.361 176.094 -0.047 0.000 1.029 66 V CA -0.461 61.826 62.300 -0.022 0.000 0.874 66 V CB 1.646 33.467 31.823 -0.004 0.000 0.985 66 V HN 0.847 nan 8.190 nan 0.000 0.438 67 D N 2.546 122.928 120.400 -0.030 0.000 2.639 67 D HA 0.236 4.876 4.640 -0.000 0.000 0.271 67 D C -1.145 175.145 176.300 -0.017 0.000 1.254 67 D CA -0.835 53.147 54.000 -0.030 0.000 0.810 67 D CB 1.313 42.091 40.800 -0.036 0.000 1.351 67 D HN 0.252 nan 8.370 nan 0.000 0.427 68 Q N -0.376 119.414 119.800 -0.017 0.000 2.288 68 Q HA 0.529 4.869 4.340 -0.000 0.000 0.258 68 Q C -0.419 175.575 176.000 -0.010 0.000 0.957 68 Q CA 0.106 55.902 55.803 -0.012 0.000 0.919 68 Q CB 0.807 29.538 28.738 -0.012 0.000 1.185 68 Q HN 0.698 nan 8.270 nan 0.000 0.408 69 E N 2.337 122.533 120.200 -0.006 0.000 2.218 69 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 69 E C 0.447 177.045 176.600 -0.003 0.000 0.879 69 E CA -0.188 56.209 56.400 -0.004 0.000 0.762 69 E CB 0.843 30.541 29.700 -0.002 0.000 1.166 69 E HN 0.571 nan 8.360 nan 0.000 0.415 70 E N 0.710 120.908 120.200 -0.003 0.000 3.499 70 E HA -0.291 4.059 4.350 -0.000 0.000 0.467 70 E C 1.153 177.751 176.600 -0.004 0.000 1.639 70 E CA 2.311 58.709 56.400 -0.003 0.000 1.244 70 E CB -1.362 28.337 29.700 -0.002 0.000 1.281 70 E HN 1.409 nan 8.360 nan 0.000 0.415 71 G N -0.196 108.602 108.800 -0.004 0.000 4.552 71 G HA2 0.623 4.583 3.960 -0.000 0.000 0.281 71 G HA3 0.623 4.583 3.960 -0.000 0.000 0.281 71 G C -0.538 174.360 174.900 -0.004 0.000 1.037 71 G CA 0.057 45.155 45.100 -0.004 0.000 0.806 71 G HN 0.709 nan 8.290 nan 0.000 0.495 72 A N 0.079 122.897 122.820 -0.003 0.000 2.355 72 A HA 0.775 5.095 4.320 -0.000 0.000 0.324 72 A C -0.305 177.277 177.584 -0.003 0.000 1.117 72 A CA -0.683 51.352 52.037 -0.003 0.000 0.785 72 A CB 1.471 20.470 19.000 -0.001 0.000 1.254 72 A HN 0.240 nan 8.150 nan 0.000 0.453 73 E N 0.814 121.013 120.200 -0.003 0.000 2.299 73 E HA 0.467 4.817 4.350 -0.000 0.000 0.272 73 E C 0.099 176.699 176.600 -0.001 0.000 1.043 73 E CA 0.015 56.414 56.400 -0.003 0.000 0.895 73 E CB 0.347 30.046 29.700 -0.002 0.000 1.011 73 E HN 0.689 nan 8.360 nan 0.000 0.432 74 K N 3.246 123.645 120.400 -0.001 0.000 2.323 74 K HA 0.457 4.777 4.320 -0.000 0.000 0.259 74 K C -0.785 175.818 176.600 0.005 0.000 0.947 74 K CA -0.388 55.901 56.287 0.002 0.000 0.819 74 K CB 1.562 34.063 32.500 0.002 0.000 1.109 74 K HN 0.512 nan 8.250 nan 0.000 0.429 75 V N -0.288 119.632 119.914 0.010 0.000 2.384 75 V HA 0.837 4.957 4.120 -0.000 0.000 0.287 75 V C -0.742 175.365 176.094 0.022 0.000 1.020 75 V CA -0.672 61.639 62.300 0.017 0.000 0.850 75 V CB 1.166 33.001 31.823 0.020 0.000 0.987 75 V HN 0.478 nan 8.190 nan 0.000 0.436 76 V N 7.383 127.315 119.914 0.030 0.000 2.376 76 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 76 V C -2.384 173.740 176.094 0.050 0.000 1.015 76 V CA -1.814 60.507 62.300 0.034 0.000 0.834 76 V CB 1.781 33.623 31.823 0.032 0.000 1.001 76 V HN 0.838 nan 8.190 nan 0.000 0.428 77 P HA 0.230 nan 4.420 nan 0.000 0.267 77 P C 0.719 178.051 177.300 0.054 0.000 1.205 77 P CA 0.200 63.331 63.100 0.052 0.000 0.765 77 P CB 0.543 32.264 31.700 0.035 0.000 0.828 78 I N 0.250 120.861 120.570 0.068 0.000 4.403 78 I HA 0.634 4.804 4.170 -0.000 0.000 0.331 78 I C 0.071 176.218 176.117 0.050 0.000 1.327 78 I CA -0.238 61.099 61.300 0.062 0.000 1.175 78 I CB 0.668 38.718 38.000 0.084 0.000 1.165 78 I HN 0.148 nan 8.210 nan 0.000 0.413 79 A N 0.983 123.835 122.820 0.053 0.000 2.491 79 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 79 A C -0.669 176.955 177.584 0.068 0.000 1.047 79 A CA -0.276 51.791 52.037 0.049 0.000 0.735 79 A CB 1.069 20.093 19.000 0.039 0.000 1.281 79 A HN 0.125 nan 8.150 nan 0.000 0.398 80 T N 3.517 118.114 114.554 0.072 0.000 2.770 80 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 80 T C -0.187 174.604 174.700 0.151 0.000 0.988 80 T CA -0.134 62.038 62.100 0.120 0.000 0.957 80 T CB 0.347 69.263 68.868 0.080 0.000 0.930 80 T HN 0.492 nan 8.240 nan 0.000 0.443 81 L N 2.466 123.796 121.223 0.178 0.000 2.301 81 L HA 0.777 5.117 4.340 -0.000 0.000 0.264 81 L C -0.207 176.748 176.870 0.142 0.000 1.016 81 L CA -1.172 53.739 54.840 0.117 0.000 0.821 81 L CB 2.094 44.147 42.059 -0.009 0.000 1.346 81 L HN 0.448 nan 8.230 nan 0.000 0.429 82 K N 0.905 121.313 120.400 0.014 0.000 2.561 82 K HA 0.315 4.635 4.320 -0.000 0.000 0.254 82 K C -2.467 174.066 176.600 -0.113 0.000 0.942 82 K CA -1.207 55.016 56.287 -0.106 0.000 0.818 82 K CB 2.761 35.040 32.500 -0.369 0.000 1.306 82 K HN 0.041 nan 8.250 nan 0.000 0.435 83 P HA -0.218 nan 4.420 nan 0.000 0.216 83 P C 0.807 178.065 177.300 -0.070 0.000 1.157 83 P CA 1.558 64.600 63.100 -0.097 0.000 0.880 83 P CB 0.191 31.840 31.700 -0.084 0.000 0.791 84 S N -2.735 112.918 115.700 -0.078 0.000 2.593 84 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 84 S C 1.496 176.072 174.600 -0.040 0.000 0.966 84 S CA 0.184 58.350 58.200 -0.056 0.000 0.914 84 S CB -0.718 62.447 63.200 -0.058 0.000 0.776 84 S HN -0.096 nan 8.310 nan 0.000 0.523 85 I N -0.054 120.493 120.570 -0.039 0.000 3.366 85 I HA 0.487 4.657 4.170 -0.000 0.000 0.267 85 I C -0.015 176.112 176.117 0.017 0.000 1.149 85 I CA 0.255 61.559 61.300 0.006 0.000 1.436 85 I CB -0.376 37.657 38.000 0.054 0.000 1.379 85 I HN 0.391 nan 8.210 nan 0.000 0.460 86 L N 3.171 124.400 121.223 0.011 0.000 2.673 86 L HA 0.402 4.742 4.340 -0.000 0.000 0.255 86 L C -2.490 174.375 176.870 -0.009 0.000 1.015 86 L CA -0.605 54.243 54.840 0.013 0.000 0.930 86 L CB 1.541 43.626 42.059 0.042 0.000 1.185 86 L HN -0.203 nan 8.230 nan 0.000 0.457 87 P HA 0.078 nan 4.420 nan 0.000 0.249 87 P C -0.172 177.102 177.300 -0.043 0.000 1.229 87 P CA 0.395 63.464 63.100 -0.051 0.000 0.788 87 P CB 0.111 31.783 31.700 -0.047 0.000 1.072 88 M N -2.444 117.141 119.600 -0.025 0.000 2.578 88 M HA 0.808 5.288 4.480 -0.000 0.000 0.276 88 M C -2.166 174.126 176.300 -0.012 0.000 1.245 88 M CA -1.153 54.135 55.300 -0.021 0.000 0.871 88 M CB 2.492 35.079 32.600 -0.021 0.000 1.722 88 M HN -0.276 nan 8.290 nan 0.000 0.473 89 A N 0.767 123.580 122.820 -0.012 0.000 2.475 89 A HA 0.840 5.160 4.320 -0.000 0.000 0.301 89 A C -0.821 176.755 177.584 -0.013 0.000 1.059 89 A CA -0.721 51.312 52.037 -0.007 0.000 0.710 89 A CB 1.912 20.912 19.000 0.001 0.000 1.288 89 A HN 0.797 nan 8.150 nan 0.000 0.408 90 T N 3.765 118.313 114.554 -0.010 0.000 2.780 90 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 90 T C 0.070 174.764 174.700 -0.010 0.000 0.949 90 T CA -0.097 61.995 62.100 -0.013 0.000 1.074 90 T CB 0.199 69.060 68.868 -0.012 0.000 0.910 90 T HN 0.500 nan 8.240 nan 0.000 0.501 91 M N 3.954 123.545 119.600 -0.014 0.000 2.144 91 M HA 0.394 4.874 4.480 -0.000 0.000 0.356 91 M C -0.606 175.689 176.300 -0.007 0.000 1.217 91 M CA -0.650 54.645 55.300 -0.008 0.000 1.087 91 M CB 0.944 33.536 32.600 -0.014 0.000 1.609 91 M HN 0.250 nan 8.290 nan 0.000 0.467 92 V N 1.796 121.709 119.914 -0.002 0.000 2.487 92 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 92 V C 0.926 177.020 176.094 0.001 0.000 1.028 92 V CA -0.133 62.166 62.300 -0.003 0.000 0.860 92 V CB 1.496 33.318 31.823 -0.002 0.000 0.991 92 V HN 1.094 nan 8.190 nan 0.000 0.427 93 G N 4.733 113.532 108.800 -0.002 0.000 2.155 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 93 G C 0.068 174.971 174.900 0.005 0.000 0.983 93 G CA 0.271 45.372 45.100 0.000 0.000 0.676 93 G HN 0.635 nan 8.290 nan 0.000 0.528 94 I N 1.109 121.683 120.570 0.007 0.000 2.301 94 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 94 I C 0.166 176.290 176.117 0.011 0.000 1.046 94 I CA -0.020 61.291 61.300 0.018 0.000 1.282 94 I CB 0.925 38.945 38.000 0.034 0.000 1.409 94 I HN 0.114 nan 8.210 nan 0.000 0.484 95 E N 7.241 127.448 120.200 0.011 0.000 2.224 95 E HA 0.634 4.984 4.350 -0.000 0.000 0.265 95 E C -1.282 175.327 176.600 0.014 0.000 0.878 95 E CA -0.567 55.835 56.400 0.003 0.000 0.759 95 E CB 2.372 32.070 29.700 -0.003 0.000 1.164 95 E HN 0.441 nan 8.360 nan 0.000 0.414 96 L N 2.234 123.467 121.223 0.016 0.000 2.410 96 L HA 0.431 4.771 4.340 -0.000 0.000 0.270 96 L C -0.674 176.221 176.870 0.042 0.000 0.983 96 L CA -1.090 53.766 54.840 0.027 0.000 0.822 96 L CB 1.922 44.002 42.059 0.035 0.000 1.285 96 L HN 0.398 nan 8.230 nan 0.000 0.409 97 D N 3.755 124.179 120.400 0.040 0.000 2.317 97 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 97 D C -2.257 174.076 176.300 0.055 0.000 1.174 97 D CA -1.055 52.975 54.000 0.050 0.000 0.866 97 D CB 1.440 42.256 40.800 0.027 0.000 1.127 97 D HN 0.147 nan 8.370 nan 0.000 0.467 98 P HA 0.163 nan 4.420 nan 0.000 0.268 98 P C -2.408 174.890 177.300 -0.003 0.000 1.205 98 P CA -0.959 62.167 63.100 0.043 0.000 0.771 98 P CB -0.011 31.685 31.700 -0.007 0.000 0.858 99 P HA 0.171 nan 4.420 nan 0.000 0.292 99 P C -1.147 176.135 177.300 -0.029 0.000 1.287 99 P CA -0.254 62.825 63.100 -0.035 0.000 0.800 99 P CB 0.868 32.538 31.700 -0.050 0.000 0.945 100 V N 0.317 120.219 119.914 -0.020 0.000 2.735 100 V HA 0.831 4.951 4.120 -0.000 0.000 0.310 100 V C -0.086 175.877 176.094 -0.218 0.000 1.061 100 V CA -0.713 61.499 62.300 -0.147 0.000 0.913 100 V CB 1.556 33.207 31.823 -0.287 0.000 1.005 100 V HN 0.691 nan 8.190 nan 0.000 0.428 101 T N 0.533 114.922 114.554 -0.275 0.000 2.856 101 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 101 T C -0.846 173.627 174.700 -0.379 0.000 1.008 101 T CA -0.362 61.602 62.100 -0.226 0.000 0.997 101 T CB 1.356 70.207 68.868 -0.028 0.000 0.992 101 T HN 0.490 nan 8.240 nan 0.000 0.454 102 F N 1.418 121.495 119.950 0.212 0.000 2.404 102 F HA 0.567 5.094 4.527 -0.000 0.000 0.354 102 F C 0.882 176.774 175.800 0.152 0.000 1.122 102 F CA -1.096 57.003 58.000 0.166 0.000 1.080 102 F CB 1.391 40.500 39.000 0.181 0.000 1.131 102 F HN 0.414 nan 8.300 nan 0.000 0.471 103 R N 3.177 123.824 120.500 0.245 0.000 2.387 103 R HA 0.446 4.786 4.340 -0.000 0.000 0.314 103 R C -0.825 175.561 176.300 0.144 0.000 0.958 103 R CA -1.087 55.114 56.100 0.170 0.000 0.846 103 R CB 0.986 31.351 30.300 0.109 0.000 1.147 103 R HN 0.644 nan 8.270 nan 0.000 0.447 104 L N 5.562 126.859 121.223 0.123 0.000 2.583 104 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 104 L C 1.377 178.283 176.870 0.060 0.000 1.261 104 L CA 0.888 55.780 54.840 0.087 0.000 1.164 104 L CB -0.252 41.848 42.059 0.069 0.000 1.402 104 L HN 0.698 nan 8.230 nan 0.000 0.443 105 K N 2.171 122.607 120.400 0.061 0.000 2.283 105 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 105 K C 0.396 177.010 176.600 0.023 0.000 1.048 105 K CA 1.026 57.339 56.287 0.043 0.000 0.948 105 K CB 0.230 32.758 32.500 0.047 0.000 0.742 105 K HN 0.606 nan 8.250 nan 0.000 0.458 106 A N -0.464 122.365 122.820 0.014 0.000 2.606 106 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 106 A C -0.429 177.092 177.584 -0.105 0.000 1.082 106 A CA -0.291 51.733 52.037 -0.021 0.000 0.685 106 A CB 1.301 20.308 19.000 0.013 0.000 1.284 106 A HN 0.429 nan 8.150 nan 0.000 0.408 107 G N -0.356 108.320 108.800 -0.207 0.000 2.730 107 G HA2 0.259 4.219 3.960 -0.000 0.000 0.686 107 G HA3 0.259 4.219 3.960 -0.000 0.000 0.686 107 G C 0.550 175.246 174.900 -0.341 0.000 1.343 107 G CA 0.433 45.220 45.100 -0.522 0.000 0.826 107 G HN 2.234 nan 8.290 nan 0.000 0.582 108 S N -0.003 115.487 115.700 -0.350 0.000 2.502 108 S HA 0.521 4.991 4.470 -0.000 0.000 0.215 108 S C 2.061 176.669 174.600 0.015 0.000 1.009 108 S CA 1.132 59.276 58.200 -0.093 0.000 0.908 108 S CB 0.132 63.303 63.200 -0.049 0.000 0.801 108 S HN 2.894 nan 8.310 nan 0.000 0.505 109 G N 2.571 111.467 108.800 0.160 0.000 2.682 109 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 109 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 109 G C -2.966 171.955 174.900 0.035 0.000 1.333 109 G CA -0.402 44.774 45.100 0.127 0.000 0.904 109 G HN 0.472 nan 8.290 nan 0.000 0.569 110 P HA 0.375 nan 4.420 nan 0.000 0.267 110 P C -0.194 176.808 177.300 -0.497 0.000 1.209 110 P CA 0.104 63.010 63.100 -0.324 0.000 0.763 110 P CB 0.902 32.351 31.700 -0.419 0.000 0.816 111 L N 5.222 126.172 121.223 -0.455 0.000 2.333 111 L HA 0.477 4.817 4.340 -0.000 0.000 0.280 111 L C -1.020 175.554 176.870 -0.493 0.000 1.004 111 L CA -0.880 53.718 54.840 -0.404 0.000 0.820 111 L CB 0.786 42.767 42.059 -0.131 0.000 1.247 111 L HN 0.230 nan 8.230 nan 0.000 0.416 112 Y N 5.106 125.328 120.300 -0.130 0.000 2.334 112 Y HA 0.555 5.105 4.550 -0.000 0.000 0.328 112 Y C 0.112 175.878 175.900 -0.223 0.000 1.130 112 Y CA -0.817 57.169 58.100 -0.190 0.000 1.163 112 Y CB 1.345 39.694 38.460 -0.185 0.000 1.207 112 Y HN 0.326 nan 8.280 nan 0.000 0.471 113 I N 2.906 123.374 120.570 -0.170 0.000 2.406 113 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 113 I C -0.288 175.642 176.117 -0.311 0.000 0.999 113 I CA -0.653 60.497 61.300 -0.249 0.000 1.124 113 I CB 1.792 39.556 38.000 -0.393 0.000 1.289 113 I HN 0.665 nan 8.210 nan 0.000 0.441 114 S N 4.246 119.833 115.700 -0.189 0.000 2.681 114 S HA 0.983 5.453 4.470 -0.000 0.000 0.299 114 S C -0.220 174.390 174.600 0.017 0.000 1.113 114 S CA -0.545 57.559 58.200 -0.160 0.000 1.013 114 S CB 2.470 65.597 63.200 -0.121 0.000 1.076 114 S HN 0.992 nan 8.310 nan 0.000 0.534 115 G N -0.181 108.695 108.800 0.128 0.000 2.451 115 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 115 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 115 G C -2.285 172.665 174.900 0.083 0.000 1.427 115 G CA -0.774 44.412 45.100 0.143 0.000 0.792 115 G HN 0.762 nan 8.290 nan 0.000 0.498 116 Q N -0.533 119.226 119.800 -0.068 0.000 2.416 116 Q HA 0.371 4.711 4.340 -0.000 0.000 0.281 116 Q C -1.055 174.794 176.000 -0.250 0.000 1.067 116 Q CA -1.016 54.730 55.803 -0.095 0.000 0.809 116 Q CB 2.367 31.099 28.738 -0.010 0.000 1.418 116 Q HN 0.651 nan 8.270 nan 0.000 0.411 117 H N 0.364 119.473 119.070 0.065 0.000 2.652 117 H HA 0.447 5.003 4.556 -0.000 0.000 0.349 117 H C -0.448 174.860 175.328 -0.033 0.000 1.099 117 H CA 0.143 56.233 56.048 0.070 0.000 1.417 117 H CB 1.200 31.104 29.762 0.236 0.000 1.457 117 H HN 0.235 nan 8.280 nan 0.000 0.568 118 V N 0.000 119.894 119.914 -0.034 0.000 2.409 118 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 118 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 118 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556