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 1xtl_1_A DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGHFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE LG 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.575 177.584 -0.015 0.000 1.274 40 A CA 0.000 52.051 52.037 0.024 0.000 0.836 40 A CB 0.000 19.033 19.000 0.055 0.000 0.831 41 F N 1.238 121.231 119.950 0.071 0.000 2.456 41 F HA 0.550 5.078 4.527 0.002 0.000 0.358 41 F C 1.309 177.159 175.800 0.083 0.000 1.095 41 F CA 1.921 59.984 58.000 0.105 0.000 1.216 41 F CB 1.701 40.791 39.000 0.149 0.000 1.125 41 F HN 0.940 nan 8.300 nan 0.000 0.549 42 G N 0.029 108.982 108.800 0.255 0.000 2.846 42 G HA2 0.388 4.349 3.960 0.002 0.000 0.299 42 G HA3 0.388 4.349 3.960 0.002 0.000 0.299 42 G C -1.158 173.836 174.900 0.157 0.000 1.242 42 G CA -0.832 44.331 45.100 0.105 0.000 0.800 42 G HN 0.649 nan 8.290 nan 0.000 0.538 43 H N -0.970 118.167 119.070 0.113 0.000 2.748 43 H HA -0.180 4.377 4.556 0.002 0.000 0.322 43 H C 0.316 175.711 175.328 0.111 0.000 1.208 43 H CA 0.904 57.013 56.048 0.101 0.000 1.151 43 H CB -1.673 28.140 29.762 0.086 0.000 1.505 43 H HN 0.782 nan 8.280 nan 0.000 0.429 44 H N 0.211 119.327 119.070 0.076 0.000 2.964 44 H HA 0.333 4.890 4.556 0.002 0.000 0.328 44 H C -0.051 175.310 175.328 0.055 0.000 1.030 44 H CA 0.355 56.433 56.048 0.050 0.000 1.445 44 H CB 0.623 30.368 29.762 -0.028 0.000 1.449 44 H HN 0.247 nan 8.280 nan 0.000 0.581 45 V N 5.452 125.176 119.914 -0.317 0.000 2.487 45 V HA 0.281 4.402 4.120 0.002 0.000 0.298 45 V C -0.519 175.406 176.094 -0.281 0.000 1.028 45 V CA -0.822 61.361 62.300 -0.195 0.000 0.860 45 V CB 1.522 33.301 31.823 -0.073 0.000 0.991 45 V HN 0.967 nan 8.190 nan 0.000 0.427 46 Q N 4.547 124.290 119.800 -0.095 0.000 2.299 46 Q HA 0.573 4.914 4.340 0.002 0.000 0.246 46 Q C -1.347 174.630 176.000 -0.037 0.000 0.935 46 Q CA -0.526 55.263 55.803 -0.025 0.000 0.887 46 Q CB 1.428 30.204 28.738 0.065 0.000 1.223 46 Q HN 0.883 nan 8.270 nan 0.000 0.439 47 L N 4.196 125.396 121.223 -0.039 0.000 2.322 47 L HA 0.578 4.919 4.340 0.002 0.000 0.281 47 L C -0.446 176.407 176.870 -0.029 0.000 1.014 47 L CA -0.996 53.808 54.840 -0.060 0.000 0.815 47 L CB 1.668 43.676 42.059 -0.085 0.000 1.247 47 L HN 0.502 nan 8.230 nan 0.000 0.421 48 V N -0.501 119.391 119.914 -0.037 0.000 2.960 48 V HA 0.657 4.778 4.120 0.002 0.000 0.315 48 V C -0.444 175.701 176.094 0.086 0.000 1.087 48 V CA -0.823 61.498 62.300 0.035 0.000 0.982 48 V CB 1.832 33.705 31.823 0.084 0.000 1.039 48 V HN 0.864 nan 8.190 nan 0.000 0.437 49 N N 2.228 121.006 118.700 0.129 0.000 2.495 49 N HA 0.347 5.088 4.740 0.002 0.000 0.294 49 N C 0.715 176.395 175.510 0.284 0.000 1.276 49 N CA -0.583 52.575 53.050 0.180 0.000 0.973 49 N CB 0.154 38.698 38.487 0.095 0.000 1.143 49 N HN 0.658 nan 8.380 nan 0.000 0.589 50 R N -0.935 119.671 120.500 0.177 0.000 2.249 50 R HA -0.101 4.240 4.340 0.002 0.000 0.230 50 R C 0.356 176.636 176.300 -0.033 0.000 1.121 50 R CA 1.377 57.455 56.100 -0.037 0.000 0.997 50 R CB -0.233 30.011 30.300 -0.093 0.000 0.867 50 R HN 0.653 nan 8.270 nan 0.000 0.465 51 E N -1.109 119.109 120.200 0.029 0.000 2.479 51 E HA 0.125 4.476 4.350 0.002 0.000 0.193 51 E C 0.998 177.624 176.600 0.044 0.000 1.049 51 E CA 0.513 56.925 56.400 0.020 0.000 0.870 51 E CB 0.835 30.544 29.700 0.015 0.000 0.944 51 E HN 0.415 nan 8.360 nan 0.000 0.492 52 G N 1.419 110.271 108.800 0.088 0.000 2.205 52 G HA2 -0.394 3.567 3.960 0.002 0.000 0.261 52 G HA3 -0.394 3.567 3.960 0.002 0.000 0.261 52 G C 0.407 175.349 174.900 0.070 0.000 0.980 52 G CA 0.326 45.480 45.100 0.091 0.000 0.632 52 G HN 0.277 nan 8.290 nan 0.000 0.533 53 K N 1.363 121.798 120.400 0.059 0.000 2.412 53 K HA 0.547 4.868 4.320 0.002 0.000 0.281 53 K C 1.043 177.670 176.600 0.046 0.000 1.027 53 K CA 0.143 56.457 56.287 0.045 0.000 0.989 53 K CB 0.286 32.807 32.500 0.034 0.000 0.935 53 K HN 0.710 nan 8.250 nan 0.000 0.475 54 A N 3.352 126.195 122.820 0.039 0.000 2.546 54 A HA 0.115 4.436 4.320 0.002 0.000 0.243 54 A C 0.548 178.149 177.584 0.029 0.000 1.063 54 A CA 0.025 52.084 52.037 0.037 0.000 0.757 54 A CB -0.025 19.000 19.000 0.042 0.000 0.991 54 A HN 0.774 nan 8.150 nan 0.000 0.503 55 V N 0.360 120.285 119.914 0.019 0.000 3.070 55 V HA 0.661 4.782 4.120 0.002 0.000 0.355 55 V C 0.564 176.643 176.094 -0.023 0.000 1.400 55 V CA 0.547 62.846 62.300 -0.001 0.000 1.170 55 V CB -0.955 30.863 31.823 -0.008 0.000 1.169 55 V HN 2.507 nan 8.190 nan 0.000 0.554 56 G N 1.271 110.080 108.800 0.014 0.000 2.297 56 G HA2 0.264 4.225 3.960 0.002 0.000 0.209 56 G HA3 0.264 4.225 3.960 0.002 0.000 0.209 56 G C -0.921 174.021 174.900 0.071 0.000 1.267 56 G CA 0.093 45.211 45.100 0.031 0.000 1.127 56 G HN 1.787 nan 8.290 nan 0.000 0.498 57 F N -1.697 118.132 119.950 -0.201 0.000 2.741 57 F HA 0.882 5.410 4.527 0.003 0.000 0.313 57 F C -1.128 174.439 175.800 -0.389 0.000 1.153 57 F CA -1.645 56.160 58.000 -0.326 0.000 0.931 57 F CB 1.186 39.965 39.000 -0.368 0.000 1.335 57 F HN 0.663 nan 8.300 nan 0.000 0.460 58 I N 1.354 121.756 120.570 -0.281 0.000 2.582 58 I HA 0.438 4.609 4.170 0.002 0.000 0.292 58 I C -1.165 174.869 176.117 -0.138 0.000 1.066 58 I CA -0.508 60.576 61.300 -0.360 0.000 1.053 58 I CB 2.309 39.984 38.000 -0.541 0.000 1.241 58 I HN 0.747 nan 8.210 nan 0.000 0.421 59 E N 5.202 125.379 120.200 -0.038 0.000 2.336 59 E HA 0.701 5.052 4.350 0.002 0.000 0.267 59 E C -1.352 175.447 176.600 0.331 0.000 0.906 59 E CA -0.764 55.747 56.400 0.185 0.000 0.781 59 E CB 3.507 33.405 29.700 0.329 0.000 1.261 59 E HN 0.379 nan 8.360 nan 0.000 0.436 60 I N 1.814 122.633 120.570 0.414 0.000 2.533 60 I HA 0.316 4.487 4.170 0.002 0.000 0.290 60 I C -0.884 175.348 176.117 0.192 0.000 1.056 60 I CA -0.773 60.733 61.300 0.343 0.000 1.057 60 I CB 1.981 40.102 38.000 0.201 0.000 1.240 60 I HN 0.278 nan 8.210 nan 0.000 0.423 61 K N 5.407 125.731 120.400 -0.127 0.000 2.358 61 K HA 0.398 4.719 4.320 0.002 0.000 0.260 61 K C -0.722 175.756 176.600 -0.205 0.000 0.956 61 K CA -0.492 55.513 56.287 -0.470 0.000 0.834 61 K CB 1.352 32.944 32.500 -1.513 0.000 1.102 61 K HN 0.454 nan 8.250 nan 0.000 0.431 62 E N 2.297 122.429 120.200 -0.113 0.000 2.271 62 E HA -0.030 4.321 4.350 0.002 0.000 0.255 62 E C -0.751 175.800 176.600 -0.082 0.000 1.177 62 E CA 0.066 56.429 56.400 -0.060 0.000 0.946 62 E CB 0.654 30.340 29.700 -0.022 0.000 1.009 62 E HN 0.485 nan 8.360 nan 0.000 0.451 63 S N 3.907 119.569 115.700 -0.062 0.000 2.528 63 S HA 0.052 4.523 4.470 0.002 0.000 0.277 63 S C -0.548 174.034 174.600 -0.030 0.000 1.297 63 S CA -0.793 57.373 58.200 -0.055 0.000 1.052 63 S CB 0.420 63.610 63.200 -0.017 0.000 0.917 63 S HN 0.295 nan 8.310 nan 0.000 0.492 64 D N 3.795 124.177 120.400 -0.031 0.000 2.308 64 D HA 0.472 5.113 4.640 0.002 0.000 0.242 64 D C -1.008 175.288 176.300 -0.005 0.000 1.059 64 D CA -0.371 53.620 54.000 -0.015 0.000 0.830 64 D CB 1.682 42.471 40.800 -0.017 0.000 1.161 64 D HN 0.686 nan 8.370 nan 0.000 0.494 65 D N -0.479 119.922 120.400 0.002 0.000 2.559 65 D HA 0.483 5.124 4.640 0.002 0.000 0.250 65 D C 0.187 176.493 176.300 0.010 0.000 1.135 65 D CA -0.808 53.195 54.000 0.004 0.000 0.955 65 D CB 1.948 42.749 40.800 0.002 0.000 1.442 65 D HN 0.332 nan 8.370 nan 0.000 0.471 66 E N -0.352 119.857 120.200 0.015 0.000 2.490 66 E HA 0.575 4.926 4.350 0.002 0.000 0.176 66 E C 0.695 177.310 176.600 0.024 0.000 0.781 66 E CA -0.955 55.454 56.400 0.014 0.000 0.911 66 E CB -0.082 29.624 29.700 0.010 0.000 2.014 66 E HN 0.754 nan 8.360 nan 0.000 0.388 67 G N 0.515 109.330 108.800 0.025 0.000 2.527 67 G HA2 -0.223 3.739 3.960 0.002 0.000 0.268 67 G HA3 -0.223 3.739 3.960 0.002 0.000 0.268 67 G C -0.663 174.256 174.900 0.033 0.000 1.175 67 G CA 0.179 45.300 45.100 0.037 0.000 0.962 67 G HN 0.439 nan 8.290 nan 0.000 0.560 68 L N 0.705 121.961 121.223 0.055 0.000 2.341 68 L HA 0.522 4.863 4.340 0.002 0.000 0.278 68 L C -0.951 175.977 176.870 0.096 0.000 1.005 68 L CA -0.940 53.938 54.840 0.063 0.000 0.818 68 L CB 1.961 44.069 42.059 0.082 0.000 1.259 68 L HN 0.437 nan 8.230 nan 0.000 0.418 69 D N 3.234 123.684 120.400 0.083 0.000 2.210 69 D HA 0.520 5.161 4.640 0.002 0.000 0.249 69 D C -0.428 176.084 176.300 0.352 0.000 1.078 69 D CA 0.123 54.236 54.000 0.190 0.000 0.875 69 D CB 1.899 42.782 40.800 0.138 0.000 1.175 69 D HN 0.258 nan 8.370 nan 0.000 0.440 70 I N 2.401 123.189 120.570 0.363 0.000 2.466 70 I HA 0.106 4.277 4.170 0.002 0.000 0.279 70 I C -0.111 176.167 176.117 0.268 0.000 1.033 70 I CA -0.638 60.856 61.300 0.324 0.000 1.123 70 I CB 1.322 39.498 38.000 0.294 0.000 1.237 70 I HN 0.274 nan 8.210 nan 0.000 0.460 71 H N 7.450 126.551 119.070 0.052 0.000 2.723 71 H HA 0.452 5.009 4.556 0.001 0.000 0.294 71 H C -1.114 174.057 175.328 -0.263 0.000 1.079 71 H CA -0.449 55.475 56.048 -0.207 0.000 1.411 71 H CB 1.511 30.955 29.762 -0.531 0.000 1.439 71 H HN 0.561 nan 8.280 nan 0.000 0.474 72 I N 4.900 125.342 120.570 -0.214 0.000 2.411 72 I HA 0.169 4.340 4.170 0.002 0.000 0.284 72 I C -1.051 174.735 176.117 -0.552 0.000 1.012 72 I CA -0.270 60.758 61.300 -0.455 0.000 1.119 72 I CB 1.206 38.975 38.000 -0.385 0.000 1.261 72 I HN 0.396 nan 8.210 nan 0.000 0.448 73 S N 6.275 121.435 115.700 -0.899 0.000 2.640 73 S HA 0.854 5.325 4.470 0.002 0.000 0.320 73 S C -0.591 173.704 174.600 -0.508 0.000 1.097 73 S CA -0.378 57.397 58.200 -0.708 0.000 1.092 73 S CB 1.052 63.743 63.200 -0.848 0.000 0.988 73 S HN 0.747 nan 8.310 nan 0.000 0.470 74 A N 4.310 126.947 122.820 -0.306 0.000 2.454 74 A HA 0.864 5.185 4.320 0.002 0.000 0.302 74 A C -0.545 176.963 177.584 -0.126 0.000 1.079 74 A CA -0.917 50.997 52.037 -0.205 0.000 0.731 74 A CB 1.237 20.106 19.000 -0.219 0.000 1.299 74 A HN 0.824 nan 8.150 nan 0.000 0.413 75 N N -0.901 117.750 118.700 -0.081 0.000 3.038 75 N HA 0.506 5.247 4.740 0.002 0.000 0.307 75 N C -0.333 175.157 175.510 -0.033 0.000 1.441 75 N CA -0.165 52.856 53.050 -0.048 0.000 0.772 75 N CB 1.434 39.905 38.487 -0.027 0.000 1.651 75 N HN 0.810 nan 8.380 nan 0.000 0.593 76 S N -1.147 114.541 115.700 -0.019 0.000 3.672 76 S HA -0.122 4.349 4.470 0.002 0.000 0.319 76 S C -0.233 174.364 174.600 -0.006 0.000 1.151 76 S CA 0.430 58.626 58.200 -0.007 0.000 0.911 76 S CB -1.900 61.300 63.200 0.001 0.000 0.939 76 S HN 0.469 nan 8.310 nan 0.000 0.524 77 L N 0.099 121.313 121.223 -0.014 0.000 2.304 77 L HA 0.583 4.924 4.340 0.002 0.000 0.268 77 L C 0.824 177.691 176.870 -0.005 0.000 1.010 77 L CA -1.077 53.757 54.840 -0.010 0.000 0.813 77 L CB 0.697 42.740 42.059 -0.027 0.000 1.315 77 L HN 0.145 nan 8.230 nan 0.000 0.445 78 R N 1.553 122.054 120.500 0.002 0.000 2.351 78 R HA 0.220 4.561 4.340 0.002 0.000 0.318 78 R C -2.404 173.896 176.300 -0.000 0.000 1.055 78 R CA -1.304 54.799 56.100 0.005 0.000 0.968 78 R CB 0.548 30.856 30.300 0.013 0.000 0.974 78 R HN 0.207 nan 8.270 nan 0.000 0.439 79 P HA 0.026 nan 4.420 nan 0.000 0.263 79 P C 0.236 177.534 177.300 -0.003 0.000 1.195 79 P CA 1.064 64.161 63.100 -0.005 0.000 0.762 79 P CB 0.992 32.690 31.700 -0.004 0.000 0.799 80 G N 2.280 111.076 108.800 -0.006 0.000 2.199 80 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 80 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 80 G C 0.505 175.404 174.900 -0.001 0.000 0.982 80 G CA -0.003 45.095 45.100 -0.004 0.000 0.632 80 G HN 0.845 nan 8.290 nan 0.000 0.529 81 A N 0.285 123.106 122.820 0.001 0.000 2.483 81 A HA 0.608 4.929 4.320 0.002 0.000 0.238 81 A C 0.828 178.417 177.584 0.009 0.000 1.070 81 A CA 1.084 53.125 52.037 0.008 0.000 0.770 81 A CB 0.314 19.322 19.000 0.014 0.000 1.008 81 A HN 1.306 nan 8.150 nan 0.000 0.497 82 S N 1.661 117.369 115.700 0.014 0.000 2.457 82 S HA 0.600 5.071 4.470 0.002 0.000 0.289 82 S C -0.369 174.254 174.600 0.040 0.000 1.163 82 S CA -0.426 57.787 58.200 0.023 0.000 1.078 82 S CB 0.474 63.684 63.200 0.017 0.000 0.987 82 S HN 0.515 nan 8.310 nan 0.000 0.482 83 L N 2.118 123.375 121.223 0.056 0.000 2.354 83 L HA 0.686 5.027 4.340 0.002 0.000 0.269 83 L C 0.841 177.795 176.870 0.139 0.000 1.005 83 L CA -0.972 53.924 54.840 0.093 0.000 0.819 83 L CB 1.876 43.978 42.059 0.073 0.000 1.311 83 L HN 0.788 nan 8.230 nan 0.000 0.423 84 G N 0.575 109.493 108.800 0.197 0.000 2.537 84 G HA2 0.508 4.469 3.960 0.002 0.000 0.273 84 G HA3 0.508 4.469 3.960 0.002 0.000 0.273 84 G C -1.573 173.445 174.900 0.196 0.000 1.189 84 G CA -0.000 45.210 45.100 0.184 0.000 0.881 84 G HN 0.376 nan 8.290 nan 0.000 0.535 85 F N 0.509 120.225 119.950 -0.388 0.000 2.749 85 F HA 0.486 5.013 4.527 0.001 0.000 0.339 85 F C -1.232 174.283 175.800 -0.475 0.000 1.211 85 F CA -1.038 56.818 58.000 -0.241 0.000 1.099 85 F CB 0.878 39.856 39.000 -0.036 0.000 1.359 85 F HN 0.645 nan 8.300 nan 0.000 0.549 86 H N 5.235 124.253 119.070 -0.086 0.000 2.996 86 H HA 0.605 5.162 4.556 0.001 0.000 0.368 86 H C -0.856 174.317 175.328 -0.259 0.000 1.185 86 H CA -0.979 54.892 56.048 -0.295 0.000 1.160 86 H CB 2.337 31.847 29.762 -0.420 0.000 1.820 86 H HN 0.446 nan 8.280 nan 0.000 0.547 87 I N 2.863 123.275 120.570 -0.263 0.000 2.352 87 I HA 0.124 4.295 4.170 0.002 0.000 0.290 87 I C -0.476 175.564 176.117 -0.129 0.000 1.036 87 I CA -0.062 61.020 61.300 -0.363 0.000 1.336 87 I CB 0.143 37.847 38.000 -0.493 0.000 1.407 87 I HN 0.406 nan 8.210 nan 0.000 0.497 88 Y N 4.074 124.268 120.300 -0.176 0.000 2.458 88 Y HA 0.095 4.645 4.550 0.001 0.000 0.322 88 Y C 1.557 177.437 175.900 -0.034 0.000 1.259 88 Y CA -0.403 57.688 58.100 -0.014 0.000 1.302 88 Y CB 1.160 39.623 38.460 0.005 0.000 1.314 88 Y HN 0.594 nan 8.280 nan 0.000 0.509 89 E N 0.356 120.667 120.200 0.184 0.000 2.479 89 E HA 0.084 4.435 4.350 0.002 0.000 0.193 89 E C -0.274 176.385 176.600 0.099 0.000 1.049 89 E CA 0.213 56.716 56.400 0.171 0.000 0.870 89 E CB 0.489 30.302 29.700 0.189 0.000 0.944 89 E HN 0.365 nan 8.360 nan 0.000 0.492 90 K N -0.015 120.439 120.400 0.090 0.000 2.469 90 K HA 0.432 4.753 4.320 0.002 0.000 0.254 90 K C -0.841 175.776 176.600 0.027 0.000 0.939 90 K CA -0.714 55.604 56.287 0.051 0.000 0.812 90 K CB 2.038 34.575 32.500 0.063 0.000 1.301 90 K HN 0.055 nan 8.250 nan 0.000 0.433 91 G N 1.280 110.087 108.800 0.011 0.000 3.727 91 G HA2 0.306 4.267 3.960 0.002 0.000 0.301 91 G HA3 0.306 4.267 3.960 0.002 0.000 0.301 91 G C -0.999 173.910 174.900 0.015 0.000 1.128 91 G CA -0.155 44.947 45.100 0.004 0.000 1.545 91 G HN 0.313 nan 8.290 nan 0.000 0.555 92 S N -0.023 115.683 115.700 0.011 0.000 2.592 92 S HA 0.413 4.884 4.470 0.002 0.000 0.275 92 S C -0.958 173.655 174.600 0.022 0.000 1.169 92 S CA -0.494 57.722 58.200 0.027 0.000 0.958 92 S CB 0.898 64.123 63.200 0.042 0.000 1.095 92 S HN 0.356 nan 8.310 nan 0.000 0.471 93 c N 5.147 123.775 118.600 0.047 0.000 3.002 93 c HA 0.513 5.085 4.570 0.002 0.000 0.248 93 c C -0.242 174.065 174.090 0.362 0.000 1.153 93 c CA -0.639 55.743 56.329 0.088 0.000 1.502 93 c CB -0.638 41.755 42.510 -0.194 0.000 1.805 93 c HN 0.684 nan 8.230 nan 0.000 0.450 94 V N 3.375 123.504 119.914 0.358 0.000 2.407 94 V HA 0.379 4.500 4.120 0.002 0.000 0.278 94 V C 0.553 176.680 176.094 0.054 0.000 1.037 94 V CA -0.445 61.970 62.300 0.192 0.000 0.900 94 V CB 0.898 32.772 31.823 0.085 0.000 0.983 94 V HN 0.699 nan 8.190 nan 0.000 0.459 95 R N 5.492 125.960 120.500 -0.054 0.000 2.643 95 R HA 0.245 4.586 4.340 0.002 0.000 0.270 95 R C -1.396 174.757 176.300 -0.244 0.000 1.061 95 R CA -0.908 54.999 56.100 -0.321 0.000 1.107 95 R CB 0.556 30.761 30.300 -0.160 0.000 0.999 95 R HN 0.583 nan 8.270 nan 0.000 0.460 96 P HA 0.142 nan 4.420 nan 0.000 0.268 96 P C -0.368 176.503 177.300 -0.715 0.000 1.248 96 P CA 0.468 63.283 63.100 -0.476 0.000 0.851 96 P CB 0.617 32.164 31.700 -0.255 0.000 1.238 97 D N -0.987 119.106 120.400 -0.511 0.000 2.398 97 D HA 0.147 4.788 4.640 0.002 0.000 0.210 97 D C -0.106 176.078 176.300 -0.193 0.000 1.094 97 D CA -0.148 53.658 54.000 -0.323 0.000 0.839 97 D CB -0.077 40.644 40.800 -0.132 0.000 0.963 97 D HN -0.109 nan 8.370 nan 0.000 0.506 98 F N 0.611 120.531 119.950 -0.050 0.000 3.080 98 F HA -0.227 4.301 4.527 0.001 0.000 0.292 98 F C 1.261 177.004 175.800 -0.094 0.000 0.891 98 F CA -0.061 57.887 58.000 -0.086 0.000 1.086 98 F CB -2.481 36.436 39.000 -0.139 0.000 1.095 98 F HN 0.097 nan 8.300 nan 0.000 0.633 99 E N -0.974 119.274 120.200 0.080 0.000 2.285 99 E HA 0.094 4.445 4.350 0.002 0.000 0.194 99 E C 1.067 177.713 176.600 0.076 0.000 0.997 99 E CA 1.089 57.530 56.400 0.068 0.000 0.845 99 E CB -0.042 29.688 29.700 0.050 0.000 0.782 99 E HN 0.383 nan 8.360 nan 0.000 0.491 100 S N -0.962 114.783 115.700 0.075 0.000 4.290 100 S HA 0.220 4.691 4.470 0.002 0.000 0.079 100 S C -0.394 174.252 174.600 0.077 0.000 0.853 100 S CA 0.014 58.256 58.200 0.070 0.000 0.917 100 S CB 0.219 63.467 63.200 0.080 0.000 0.771 100 S HN 0.340 nan 8.310 nan 0.000 0.755 101 A N 0.766 123.628 122.820 0.070 0.000 2.452 101 A HA 1.026 5.347 4.320 0.002 0.000 0.285 101 A C 0.854 178.504 177.584 0.109 0.000 1.209 101 A CA -0.101 51.986 52.037 0.084 0.000 0.940 101 A CB 0.309 19.355 19.000 0.077 0.000 1.440 101 A HN 0.460 nan 8.150 nan 0.000 0.480 102 G N -1.717 107.233 108.800 0.250 0.000 3.414 102 G HA2 0.559 4.520 3.960 0.002 0.000 0.196 102 G HA3 0.559 4.520 3.960 0.002 0.000 0.196 102 G C 0.614 175.731 174.900 0.362 0.000 1.486 102 G CA 0.051 45.301 45.100 0.249 0.000 0.811 102 G HN 2.329 nan 8.290 nan 0.000 0.704 103 G N -0.121 108.783 108.800 0.173 0.000 2.788 103 G HA2 -0.165 3.796 3.960 0.002 0.000 0.249 103 G HA3 -0.165 3.796 3.960 0.002 0.000 0.249 103 G C -0.232 174.507 174.900 -0.269 0.000 1.008 103 G CA 0.049 45.134 45.100 -0.026 0.000 1.220 103 G HN 0.846 nan 8.290 nan 0.000 0.506 104 H N 0.202 118.858 119.070 -0.689 0.000 3.034 104 H HA 0.147 4.704 4.556 0.001 0.000 0.324 104 H C 1.020 176.069 175.328 -0.465 0.000 1.015 104 H CA -0.174 55.433 56.048 -0.734 0.000 1.429 104 H CB 0.584 29.945 29.762 -0.667 0.000 1.429 104 H HN 0.497 nan 8.280 nan 0.000 0.585 105 F N 4.130 123.918 119.950 -0.271 0.000 2.569 105 F HA -0.122 4.406 4.527 0.001 0.000 0.395 105 F C 0.437 176.126 175.800 -0.185 0.000 1.028 105 F CA 0.204 58.086 58.000 -0.196 0.000 1.158 105 F CB 0.115 39.012 39.000 -0.172 0.000 1.023 105 F HN 0.534 nan 8.300 nan 0.000 0.547 106 N N 7.909 126.226 118.700 -0.639 0.000 2.646 106 N HA 0.239 4.980 4.740 0.002 0.000 0.296 106 N C -1.828 173.401 175.510 -0.469 0.000 1.886 106 N CA -1.399 51.363 53.050 -0.479 0.000 0.855 106 N CB 0.299 38.572 38.487 -0.357 0.000 1.336 106 N HN 0.274 nan 8.380 nan 0.000 0.496 107 P HA -0.131 nan 4.420 nan 0.000 0.217 107 P C 0.604 177.756 177.300 -0.248 0.000 1.148 107 P CA 0.806 63.626 63.100 -0.466 0.000 0.828 107 P CB 0.477 31.839 31.700 -0.564 0.000 0.783 108 L N -0.889 120.202 121.223 -0.221 0.000 2.629 108 L HA 0.209 4.550 4.340 0.002 0.000 0.230 108 L C 0.574 177.379 176.870 -0.109 0.000 1.151 108 L CA -0.265 54.491 54.840 -0.139 0.000 0.924 108 L CB -2.185 39.797 42.059 -0.128 0.000 1.137 108 L HN -0.001 nan 8.230 nan 0.000 0.457 109 N N 0.986 119.619 118.700 -0.112 0.000 2.705 109 N HA -0.249 4.492 4.740 0.002 0.000 0.255 109 N C 0.009 175.498 175.510 -0.035 0.000 1.008 109 N CA 0.674 53.685 53.050 -0.066 0.000 0.742 109 N CB -0.313 38.137 38.487 -0.062 0.000 0.906 109 N HN 0.445 nan 8.380 nan 0.000 0.541 110 K N -0.007 120.385 120.400 -0.014 0.000 2.419 110 K HA 0.388 4.709 4.320 0.002 0.000 0.246 110 K C 0.350 176.946 176.600 -0.006 0.000 1.037 110 K CA -0.777 55.491 56.287 -0.031 0.000 0.982 110 K CB 0.938 33.382 32.500 -0.093 0.000 1.283 110 K HN 0.217 nan 8.250 nan 0.000 0.500 111 E N 0.400 120.534 120.200 -0.111 0.000 2.292 111 E HA 0.075 4.426 4.350 0.002 0.000 0.258 111 E C -0.648 175.604 176.600 -0.580 0.000 1.115 111 E CA -0.533 55.746 56.400 -0.201 0.000 0.929 111 E CB 0.563 30.199 29.700 -0.107 0.000 1.161 111 E HN 0.394 nan 8.360 nan 0.000 0.453 112 H N -0.529 118.103 119.070 -0.730 0.000 2.652 112 H HA 0.414 4.970 4.556 0.001 0.000 0.349 112 H C -0.235 174.905 175.328 -0.313 0.000 1.099 112 H CA 1.136 56.751 56.048 -0.722 0.000 1.417 112 H CB 0.632 30.183 29.762 -0.351 0.000 1.457 112 H HN 0.570 nan 8.280 nan 0.000 0.568 113 G N 3.715 111.958 108.800 -0.928 0.000 3.313 113 G HA2 -0.162 3.799 3.960 0.002 0.000 0.659 113 G HA3 -0.162 3.799 3.960 0.002 0.000 0.659 113 G C 0.056 174.755 174.900 -0.335 0.000 1.286 113 G CA -0.267 44.513 45.100 -0.534 0.000 1.077 113 G HN 0.595 nan 8.290 nan 0.000 0.551 114 F N 1.335 121.089 119.950 -0.327 0.000 2.095 114 F HA -0.104 4.423 4.527 0.000 0.000 0.298 114 F C 2.356 178.104 175.800 -0.088 0.000 1.104 114 F CA 1.728 59.511 58.000 -0.362 0.000 1.232 114 F CB 0.033 38.669 39.000 -0.608 0.000 0.987 114 F HN 0.471 nan 8.300 nan 0.000 0.475 115 N N -0.244 118.555 118.700 0.164 0.000 2.449 115 N HA -0.057 4.684 4.740 0.002 0.000 0.191 115 N C -0.233 175.329 175.510 0.086 0.000 1.161 115 N CA 0.073 53.207 53.050 0.140 0.000 0.863 115 N CB -0.266 38.330 38.487 0.181 0.000 0.980 115 N HN 0.014 nan 8.380 nan 0.000 0.458 116 N N 0.769 119.502 118.700 0.055 0.000 2.437 116 N HA 0.178 4.919 4.740 0.002 0.000 0.259 116 N C -1.875 173.645 175.510 0.018 0.000 0.983 116 N CA -2.072 50.993 53.050 0.025 0.000 0.937 116 N CB 1.517 39.998 38.487 -0.009 0.000 1.122 116 N HN -0.052 nan 8.380 nan 0.000 0.499 117 P HA -0.092 nan 4.420 nan 0.000 0.221 117 P C 0.871 178.165 177.300 -0.011 0.000 1.145 117 P CA 1.063 64.168 63.100 0.008 0.000 0.795 117 P CB 0.312 32.017 31.700 0.007 0.000 0.775 118 M N -0.855 118.732 119.600 -0.021 0.000 2.505 118 M HA 0.237 4.718 4.480 0.002 0.000 0.230 118 M C 1.139 177.397 176.300 -0.070 0.000 1.153 118 M CA -0.195 55.081 55.300 -0.040 0.000 0.997 118 M CB -0.592 31.988 32.600 -0.034 0.000 1.606 118 M HN -0.205 nan 8.290 nan 0.000 0.481 119 G N 0.244 109.004 108.800 -0.067 0.000 2.557 119 G HA2 0.472 4.433 3.960 0.002 0.000 0.292 119 G HA3 0.472 4.433 3.960 0.002 0.000 0.292 119 G C -0.444 174.351 174.900 -0.174 0.000 1.237 119 G CA -0.364 44.673 45.100 -0.104 0.000 0.978 119 G HN 0.556 nan 8.290 nan 0.000 0.498 120 H N -2.364 116.619 119.070 -0.145 0.000 2.946 120 H HA 0.384 4.942 4.556 0.003 0.000 0.365 120 H C -0.908 174.316 175.328 -0.173 0.000 1.197 120 H CA -0.736 55.148 56.048 -0.272 0.000 1.131 120 H CB 0.646 30.176 29.762 -0.386 0.000 1.849 120 H HN 0.599 nan 8.280 nan 0.000 0.555 121 H N -0.033 118.995 119.070 -0.070 0.000 2.972 121 H HA 0.112 4.669 4.556 0.002 0.000 0.343 121 H C 1.105 176.409 175.328 -0.040 0.000 1.054 121 H CA 0.125 56.121 56.048 -0.087 0.000 1.412 121 H CB 1.098 30.839 29.762 -0.035 0.000 1.385 121 H HN 0.788 nan 8.280 nan 0.000 0.600 122 A N 3.387 126.220 122.820 0.023 0.000 1.986 122 A HA -0.179 4.142 4.320 0.002 0.000 0.220 122 A C 2.456 180.151 177.584 0.186 0.000 1.171 122 A CA 1.742 53.825 52.037 0.077 0.000 0.640 122 A CB -0.837 18.151 19.000 -0.020 0.000 0.811 122 A HN 0.890 nan 8.150 nan 0.000 0.451 123 G N -0.685 108.213 108.800 0.163 0.000 2.813 123 G HA2 0.105 4.066 3.960 0.002 0.000 0.209 123 G HA3 0.105 4.066 3.960 0.002 0.000 0.209 123 G C -0.204 174.647 174.900 -0.081 0.000 1.150 123 G CA 0.111 45.243 45.100 0.054 0.000 0.785 123 G HN 0.411 nan 8.290 nan 0.000 0.535 124 D N 0.847 121.208 120.400 -0.065 0.000 2.383 124 D HA 0.348 4.989 4.640 0.002 0.000 0.252 124 D C 0.366 176.642 176.300 -0.040 0.000 1.166 124 D CA 0.462 54.367 54.000 -0.158 0.000 0.879 124 D CB 1.603 42.041 40.800 -0.603 0.000 1.164 124 D HN 0.102 nan 8.370 nan 0.000 0.462 125 L N 3.021 124.287 121.223 0.073 0.000 2.301 125 L HA 0.498 4.839 4.340 0.002 0.000 0.264 125 L C -2.364 174.770 176.870 0.441 0.000 1.016 125 L CA -2.330 52.659 54.840 0.249 0.000 0.821 125 L CB 1.683 43.737 42.059 -0.009 0.000 1.346 125 L HN 0.064 nan 8.230 nan 0.000 0.429 126 P HA 0.092 nan 4.420 nan 0.000 0.272 126 P C -1.039 176.520 177.300 0.432 0.000 1.223 126 P CA -0.293 63.034 63.100 0.378 0.000 0.784 126 P CB 0.237 32.006 31.700 0.114 0.000 0.923 127 N N 0.415 119.400 118.700 0.475 0.000 2.345 127 N HA 0.044 4.785 4.740 0.002 0.000 0.243 127 N C -0.307 175.316 175.510 0.189 0.000 1.246 127 N CA -0.136 53.089 53.050 0.292 0.000 0.863 127 N CB -0.074 38.526 38.487 0.188 0.000 1.096 127 N HN 0.330 nan 8.380 nan 0.000 0.446 128 L N 1.265 122.551 121.223 0.106 0.000 2.326 128 L HA 0.226 4.567 4.340 0.002 0.000 0.278 128 L C 0.564 177.434 176.870 -0.000 0.000 1.092 128 L CA -0.142 54.695 54.840 -0.004 0.000 0.810 128 L CB 0.869 42.844 42.059 -0.140 0.000 1.153 128 L HN 0.520 nan 8.230 nan 0.000 0.439 129 E N 2.425 122.618 120.200 -0.012 0.000 2.134 129 E HA 0.334 4.685 4.350 0.002 0.000 0.278 129 E C -1.279 175.302 176.600 -0.032 0.000 0.959 129 E CA -0.665 55.728 56.400 -0.011 0.000 0.783 129 E CB 1.644 31.343 29.700 -0.001 0.000 1.095 129 E HN 0.281 nan 8.360 nan 0.000 0.399 130 V N 3.837 123.734 119.914 -0.029 0.000 2.432 130 V HA 0.310 4.431 4.120 0.002 0.000 0.275 130 V C 1.019 177.099 176.094 -0.024 0.000 1.043 130 V CA -0.547 61.733 62.300 -0.035 0.000 0.925 130 V CB 1.262 33.067 31.823 -0.029 0.000 0.985 130 V HN 0.782 nan 8.190 nan 0.000 0.466 131 G N 2.936 111.720 108.800 -0.027 0.000 2.667 131 G HA2 0.362 4.323 3.960 0.002 0.000 0.250 131 G HA3 0.362 4.323 3.960 0.002 0.000 0.250 131 G C 1.144 176.035 174.900 -0.015 0.000 1.212 131 G CA 0.116 45.205 45.100 -0.020 0.000 0.874 131 G HN 1.049 nan 8.290 nan 0.000 0.561 132 A N 0.110 122.923 122.820 -0.011 0.000 1.986 132 A HA -0.137 4.184 4.320 0.002 0.000 0.220 132 A C 1.956 179.535 177.584 -0.009 0.000 1.171 132 A CA 2.271 54.303 52.037 -0.008 0.000 0.640 132 A CB -0.727 18.270 19.000 -0.006 0.000 0.811 132 A HN 0.724 nan 8.150 nan 0.000 0.451 133 D N -1.342 119.051 120.400 -0.011 0.000 2.276 133 D HA -0.090 4.551 4.640 0.002 0.000 0.200 133 D C 1.449 177.741 176.300 -0.014 0.000 1.004 133 D CA 2.243 56.236 54.000 -0.012 0.000 0.898 133 D CB -0.245 40.545 40.800 -0.017 0.000 0.906 133 D HN 0.746 nan 8.370 nan 0.000 0.457 134 G N -0.737 108.054 108.800 -0.016 0.000 2.148 134 G HA2 -0.330 3.631 3.960 0.002 0.000 0.254 134 G HA3 -0.330 3.631 3.960 0.002 0.000 0.254 134 G C 0.179 175.060 174.900 -0.032 0.000 0.981 134 G CA 0.590 45.678 45.100 -0.019 0.000 0.670 134 G HN 0.396 nan 8.290 nan 0.000 0.528 135 K N -0.913 119.464 120.400 -0.037 0.000 2.340 135 K HA 0.791 5.112 4.320 0.002 0.000 0.244 135 K C -1.023 175.534 176.600 -0.072 0.000 0.973 135 K CA -0.920 55.334 56.287 -0.056 0.000 0.828 135 K CB 3.178 35.650 32.500 -0.048 0.000 1.226 135 K HN 0.214 nan 8.250 nan 0.000 0.437 136 V N 1.195 121.047 119.914 -0.105 0.000 2.760 136 V HA 0.345 4.466 4.120 0.002 0.000 0.309 136 V C -1.852 174.154 176.094 -0.146 0.000 1.077 136 V CA -0.411 61.814 62.300 -0.125 0.000 0.910 136 V CB 1.957 33.680 31.823 -0.166 0.000 1.008 136 V HN 0.834 nan 8.190 nan 0.000 0.424 137 D N 4.506 124.840 120.400 -0.111 0.000 2.381 137 D HA 0.462 5.103 4.640 0.002 0.000 0.245 137 D C -1.001 175.266 176.300 -0.057 0.000 1.297 137 D CA 0.058 54.002 54.000 -0.095 0.000 0.931 137 D CB 1.472 42.240 40.800 -0.054 0.000 1.334 137 D HN 0.610 nan 8.370 nan 0.000 0.535 138 V N -0.314 119.567 119.914 -0.055 0.000 3.130 138 V HA 0.720 4.841 4.120 0.002 0.000 0.310 138 V C -0.474 175.624 176.094 0.006 0.000 1.158 138 V CA -1.037 61.242 62.300 -0.034 0.000 1.029 138 V CB 1.994 33.796 31.823 -0.036 0.000 1.057 138 V HN 0.138 nan 8.190 nan 0.000 0.436 139 I N 3.457 124.024 120.570 -0.005 0.000 2.330 139 I HA 0.546 4.717 4.170 0.002 0.000 0.289 139 I C 0.108 176.289 176.117 0.107 0.000 1.001 139 I CA -0.327 61.007 61.300 0.056 0.000 1.193 139 I CB 1.499 39.514 38.000 0.025 0.000 1.345 139 I HN 0.466 nan 8.210 nan 0.000 0.461 140 M N 4.998 124.701 119.600 0.172 0.000 2.318 140 M HA 0.304 4.785 4.480 0.002 0.000 0.347 140 M C -0.091 176.317 176.300 0.180 0.000 1.175 140 M CA -0.242 55.169 55.300 0.186 0.000 1.075 140 M CB 1.381 34.154 32.600 0.288 0.000 1.614 140 M HN 0.554 nan 8.290 nan 0.000 0.456 141 N N 1.510 120.288 118.700 0.129 0.000 2.455 141 N HA 0.504 5.245 4.740 0.002 0.000 0.280 141 N C -1.371 174.204 175.510 0.110 0.000 1.055 141 N CA -0.044 53.074 53.050 0.114 0.000 0.961 141 N CB 1.251 39.784 38.487 0.076 0.000 1.121 141 N HN 0.754 nan 8.380 nan 0.000 0.476 142 A N 4.937 127.826 122.820 0.116 0.000 2.802 142 A HA 0.379 4.700 4.320 0.002 0.000 0.344 142 A C -1.835 175.811 177.584 0.103 0.000 1.215 142 A CA -1.283 50.824 52.037 0.116 0.000 0.821 142 A CB 0.807 19.879 19.000 0.119 0.000 1.099 142 A HN 0.601 nan 8.150 nan 0.000 0.479 143 P HA -0.053 nan 4.420 nan 0.000 0.226 143 P C -0.024 177.325 177.300 0.083 0.000 1.153 143 P CA 1.111 64.260 63.100 0.081 0.000 0.777 143 P CB 0.306 32.051 31.700 0.075 0.000 0.794 144 D N -0.045 120.419 120.400 0.106 0.000 2.615 144 D HA 0.097 4.738 4.640 0.002 0.000 0.236 144 D C 0.575 176.959 176.300 0.141 0.000 1.233 144 D CA 0.386 54.447 54.000 0.102 0.000 0.829 144 D CB 0.432 41.288 40.800 0.093 0.000 1.024 144 D HN 0.255 nan 8.370 nan 0.000 0.490 145 T N -3.209 111.418 114.554 0.120 0.000 2.901 145 T HA 0.673 5.024 4.350 0.002 0.000 0.293 145 T C -0.360 174.379 174.700 0.065 0.000 1.084 145 T CA -0.822 61.350 62.100 0.120 0.000 1.008 145 T CB 2.868 71.774 68.868 0.062 0.000 1.170 145 T HN -0.101 nan 8.240 nan 0.000 0.509 146 S N -0.402 115.320 115.700 0.037 0.000 2.625 146 S HA 0.610 5.081 4.470 0.002 0.000 0.271 146 S C -0.587 173.997 174.600 -0.026 0.000 1.161 146 S CA -0.926 57.283 58.200 0.016 0.000 0.820 146 S CB 1.306 64.526 63.200 0.033 0.000 1.137 146 S HN 0.752 nan 8.310 nan 0.000 0.470 147 L N 1.088 122.292 121.223 -0.031 0.000 2.858 147 L HA 0.391 4.732 4.340 0.002 0.000 0.251 147 L C 0.054 176.905 176.870 -0.032 0.000 1.149 147 L CA -0.027 54.772 54.840 -0.067 0.000 0.955 147 L CB 0.175 42.174 42.059 -0.100 0.000 1.289 147 L HN 0.456 nan 8.230 nan 0.000 0.542 148 K N 2.197 122.593 120.400 -0.007 0.000 2.312 148 K HA 0.118 4.439 4.320 0.002 0.000 0.287 148 K C 0.161 176.767 176.600 0.009 0.000 1.062 148 K CA -0.163 56.128 56.287 0.007 0.000 0.934 148 K CB 0.991 33.499 32.500 0.013 0.000 1.027 148 K HN -0.066 nan 8.250 nan 0.000 0.478 149 K N 1.535 121.942 120.400 0.011 0.000 2.489 149 K HA -0.075 4.246 4.320 0.002 0.000 0.278 149 K C 0.892 177.502 176.600 0.017 0.000 1.000 149 K CA 1.212 57.507 56.287 0.014 0.000 1.012 149 K CB 0.217 32.727 32.500 0.016 0.000 0.903 149 K HN 0.787 nan 8.250 nan 0.000 0.485 150 G N 1.902 110.714 108.800 0.020 0.000 2.383 150 G HA2 -0.326 3.635 3.960 0.002 0.000 0.229 150 G HA3 -0.326 3.635 3.960 0.002 0.000 0.229 150 G C 0.184 175.099 174.900 0.025 0.000 1.089 150 G CA 0.357 45.469 45.100 0.021 0.000 0.640 150 G HN 0.801 nan 8.290 nan 0.000 0.510 151 S N 1.336 117.053 115.700 0.028 0.000 2.549 151 S HA 0.325 4.796 4.470 0.002 0.000 0.286 151 S C 1.739 176.370 174.600 0.053 0.000 1.314 151 S CA 0.958 59.178 58.200 0.034 0.000 1.062 151 S CB 1.006 64.227 63.200 0.035 0.000 0.865 151 S HN 0.800 nan 8.310 nan 0.000 0.498 152 K N 4.580 125.006 120.400 0.044 0.000 2.283 152 K HA -0.002 4.319 4.320 0.002 0.000 0.202 152 K C 1.085 177.748 176.600 0.105 0.000 1.048 152 K CA 1.186 57.502 56.287 0.048 0.000 0.948 152 K CB -0.276 32.227 32.500 0.005 0.000 0.742 152 K HN 0.758 nan 8.250 nan 0.000 0.458 153 L N 2.122 123.418 121.223 0.122 0.000 2.645 153 L HA 0.064 4.405 4.340 0.002 0.000 0.235 153 L C 0.417 177.443 176.870 0.260 0.000 1.150 153 L CA -0.464 54.512 54.840 0.228 0.000 0.911 153 L CB -0.787 41.357 42.059 0.141 0.000 1.077 153 L HN 0.155 nan 8.230 nan 0.000 0.438 154 N N 1.838 120.649 118.700 0.185 0.000 2.427 154 N HA -0.025 4.716 4.740 0.002 0.000 0.269 154 N C 1.036 176.487 175.510 -0.098 0.000 1.235 154 N CA 0.073 53.154 53.050 0.051 0.000 0.934 154 N CB 0.647 39.156 38.487 0.036 0.000 1.121 154 N HN 0.319 nan 8.380 nan 0.000 0.480 155 I N 1.067 121.462 120.570 -0.292 0.000 3.251 155 I HA 0.145 4.316 4.170 0.002 0.000 0.277 155 I C 0.496 176.441 176.117 -0.287 0.000 1.268 155 I CA 0.622 61.606 61.300 -0.525 0.000 1.449 155 I CB 0.135 37.763 38.000 -0.621 0.000 1.083 155 I HN 0.359 nan 8.210 nan 0.000 0.464 156 L N 3.470 124.587 121.223 -0.176 0.000 2.956 156 L HA 0.297 4.638 4.340 0.002 0.000 0.232 156 L C -0.560 176.272 176.870 -0.065 0.000 1.291 156 L CA -0.406 54.362 54.840 -0.120 0.000 1.122 156 L CB -0.504 41.471 42.059 -0.141 0.000 1.461 156 L HN 0.421 nan 8.230 nan 0.000 0.470 157 D N -1.816 118.549 120.400 -0.058 0.000 2.564 157 D HA 0.005 4.646 4.640 0.002 0.000 0.273 157 D C 0.732 177.029 176.300 -0.003 0.000 1.192 157 D CA -0.600 53.392 54.000 -0.014 0.000 1.080 157 D CB 0.763 41.570 40.800 0.012 0.000 1.160 157 D HN 0.079 nan 8.370 nan 0.000 0.607 158 E N -1.095 119.112 120.200 0.012 0.000 2.208 158 E HA -0.158 4.193 4.350 0.002 0.000 0.193 158 E C 0.625 177.234 176.600 0.014 0.000 0.988 158 E CA 1.096 57.504 56.400 0.014 0.000 0.828 158 E CB 0.067 29.777 29.700 0.018 0.000 0.763 158 E HN 0.518 nan 8.360 nan 0.000 0.478 159 D N -0.900 119.509 120.400 0.015 0.000 2.339 159 D HA 0.122 4.763 4.640 0.002 0.000 0.217 159 D C 0.934 177.237 176.300 0.005 0.000 1.050 159 D CA 0.717 54.727 54.000 0.016 0.000 0.856 159 D CB 0.155 40.971 40.800 0.026 0.000 0.922 159 D HN 0.236 nan 8.370 nan 0.000 0.518 160 G N -0.686 108.105 108.800 -0.015 0.000 2.693 160 G HA2 -0.024 3.937 3.960 0.002 0.000 0.226 160 G HA3 -0.024 3.937 3.960 0.002 0.000 0.226 160 G C -0.491 174.358 174.900 -0.084 0.000 1.354 160 G CA -0.157 44.919 45.100 -0.040 0.000 0.873 160 G HN 0.527 nan 8.290 nan 0.000 0.562 161 S N -1.065 114.565 115.700 -0.117 0.000 2.588 161 S HA 0.892 5.363 4.470 0.002 0.000 0.275 161 S C 0.072 174.581 174.600 -0.151 0.000 1.130 161 S CA 0.194 58.269 58.200 -0.208 0.000 0.855 161 S CB 1.900 64.832 63.200 -0.447 0.000 1.116 161 S HN 2.151 nan 8.310 nan 0.000 0.472 162 A N 1.179 123.909 122.820 -0.149 0.000 2.350 162 A HA 0.860 5.181 4.320 0.002 0.000 0.324 162 A C -1.298 176.172 177.584 -0.189 0.000 1.118 162 A CA -0.609 51.376 52.037 -0.086 0.000 0.783 162 A CB 0.393 19.349 19.000 -0.074 0.000 1.236 162 A HN 0.630 nan 8.150 nan 0.000 0.457 163 F N 1.799 121.734 119.950 -0.024 0.000 2.410 163 F HA 0.558 5.086 4.527 0.001 0.000 0.349 163 F C 0.254 176.066 175.800 0.021 0.000 1.117 163 F CA -0.191 57.828 58.000 0.032 0.000 1.104 163 F CB 1.220 40.283 39.000 0.106 0.000 1.122 163 F HN 0.282 nan 8.300 nan 0.000 0.483 164 I N 4.717 125.408 120.570 0.202 0.000 2.569 164 I HA 0.440 4.611 4.170 0.002 0.000 0.296 164 I C -0.591 175.660 176.117 0.223 0.000 1.028 164 I CA -0.843 60.485 61.300 0.047 0.000 1.082 164 I CB 2.375 40.202 38.000 -0.288 0.000 1.264 164 I HN 0.430 nan 8.210 nan 0.000 0.429 165 I N 4.507 125.141 120.570 0.107 0.000 2.377 165 I HA 0.357 4.528 4.170 0.002 0.000 0.293 165 I C 0.150 176.303 176.117 0.060 0.000 0.987 165 I CA -0.678 60.705 61.300 0.138 0.000 1.185 165 I CB 1.080 39.108 38.000 0.047 0.000 1.341 165 I HN 0.460 nan 8.210 nan 0.000 0.455 166 H N 4.167 123.355 119.070 0.196 0.000 2.505 166 H HA 0.117 4.674 4.556 0.002 0.000 0.358 166 H C 0.638 176.039 175.328 0.122 0.000 1.304 166 H CA -0.271 55.887 56.048 0.183 0.000 1.393 166 H CB 1.479 31.386 29.762 0.241 0.000 1.591 166 H HN 0.699 nan 8.280 nan 0.000 0.595 167 E N 0.429 120.788 120.200 0.265 0.000 2.371 167 E HA -0.067 4.284 4.350 0.002 0.000 0.194 167 E C 0.105 176.774 176.600 0.117 0.000 1.012 167 E CA 0.360 56.850 56.400 0.150 0.000 0.860 167 E CB 0.504 30.275 29.700 0.118 0.000 0.811 167 E HN 0.659 nan 8.360 nan 0.000 0.502 168 Q N -0.539 119.339 119.800 0.129 0.000 2.693 168 Q HA 0.644 4.985 4.340 0.002 0.000 0.306 168 Q C -1.373 174.676 176.000 0.082 0.000 0.969 168 Q CA -0.875 54.976 55.803 0.080 0.000 0.757 168 Q CB 1.125 29.892 28.738 0.048 0.000 1.494 168 Q HN 0.038 nan 8.270 nan 0.000 0.459 169 A N 1.142 123.987 122.820 0.042 0.000 2.401 169 A HA 0.212 4.533 4.320 0.002 0.000 0.259 169 A C -0.283 177.302 177.584 0.003 0.000 1.103 169 A CA -0.191 51.859 52.037 0.021 0.000 0.789 169 A CB 0.153 19.138 19.000 -0.025 0.000 1.035 169 A HN 0.653 nan 8.150 nan 0.000 0.491 170 D N 1.328 121.750 120.400 0.035 0.000 2.493 170 D HA 0.002 4.643 4.640 0.002 0.000 0.240 170 D C 0.509 176.706 176.300 -0.171 0.000 1.142 170 D CA 0.381 54.414 54.000 0.056 0.000 0.872 170 D CB 0.824 41.813 40.800 0.315 0.000 1.173 170 D HN 0.593 nan 8.370 nan 0.000 0.467 171 D N 2.709 123.074 120.400 -0.058 0.000 2.349 171 D HA -0.144 4.497 4.640 0.002 0.000 0.224 171 D C 0.439 176.763 176.300 0.041 0.000 1.029 171 D CA 0.083 54.039 54.000 -0.073 0.000 0.879 171 D CB -0.749 40.047 40.800 -0.006 0.000 0.906 171 D HN 0.649 nan 8.370 nan 0.000 0.528 172 Y N -1.575 118.847 120.300 0.203 0.000 4.079 172 Y HA -0.296 4.257 4.550 0.005 0.000 0.223 172 Y C 0.728 176.683 175.900 0.091 0.000 1.155 172 Y CA -0.009 58.180 58.100 0.148 0.000 1.805 172 Y CB -1.379 37.200 38.460 0.198 0.000 1.571 172 Y HN 0.245 nan 8.280 nan 0.000 0.654 173 L N -1.348 120.048 121.223 0.289 0.000 2.511 173 L HA 0.243 4.584 4.340 0.002 0.000 0.173 173 L C 0.997 177.953 176.870 0.143 0.000 1.160 173 L CA 1.257 56.202 54.840 0.174 0.000 0.964 173 L CB -0.047 42.079 42.059 0.111 0.000 1.892 173 L HN 0.007 nan 8.230 nan 0.000 0.497 174 T N 2.682 117.289 114.554 0.089 0.000 2.946 174 T HA 0.102 4.453 4.350 0.002 0.000 0.312 174 T C 0.037 174.717 174.700 -0.033 0.000 1.066 174 T CA 0.006 62.111 62.100 0.008 0.000 1.138 174 T CB -0.165 68.681 68.868 -0.037 0.000 1.014 174 T HN 0.218 nan 8.240 nan 0.000 0.544 175 N N 3.290 121.964 118.700 -0.045 0.000 2.508 175 N HA 0.245 4.986 4.740 0.002 0.000 0.285 175 N C -1.162 174.281 175.510 -0.111 0.000 1.144 175 N CA -1.577 51.430 53.050 -0.071 0.000 0.978 175 N CB 1.444 39.913 38.487 -0.030 0.000 1.180 175 N HN 0.452 nan 8.380 nan 0.000 0.484 176 P HA 0.040 nan 4.420 nan 0.000 0.230 176 P C 0.324 177.387 177.300 -0.396 0.000 1.168 176 P CA 0.660 63.655 63.100 -0.174 0.000 0.793 176 P CB 0.465 32.063 31.700 -0.169 0.000 0.851 177 S N -2.651 112.717 115.700 -0.553 0.000 3.009 177 S HA 0.478 4.949 4.470 0.002 0.000 0.254 177 S C 1.105 175.202 174.600 -0.838 0.000 1.004 177 S CA 0.191 57.908 58.200 -0.806 0.000 1.119 177 S CB -0.338 62.557 63.200 -0.508 0.000 1.075 177 S HN 0.281 nan 8.310 nan 0.000 0.618 178 G N 2.551 110.889 108.800 -0.770 0.000 2.182 178 G HA2 -0.313 3.648 3.960 0.002 0.000 0.248 178 G HA3 -0.313 3.648 3.960 0.002 0.000 0.248 178 G C 0.240 175.049 174.900 -0.151 0.000 1.042 178 G CA -0.032 44.883 45.100 -0.309 0.000 0.775 178 G HN 0.718 nan 8.290 nan 0.000 0.501 179 N N -1.284 117.314 118.700 -0.170 0.000 2.716 179 N HA -0.213 4.528 4.740 0.002 0.000 0.250 179 N C 1.289 176.745 175.510 -0.090 0.000 1.033 179 N CA 1.164 54.153 53.050 -0.102 0.000 0.727 179 N CB -0.997 37.455 38.487 -0.057 0.000 0.950 179 N HN 0.631 nan 8.380 nan 0.000 0.541 180 S N -0.683 114.919 115.700 -0.163 0.000 2.522 180 S HA 0.227 4.698 4.470 0.002 0.000 0.227 180 S C 1.279 175.857 174.600 -0.038 0.000 0.986 180 S CA 0.703 58.812 58.200 -0.152 0.000 0.929 180 S CB 0.262 63.231 63.200 -0.385 0.000 0.769 180 S HN 1.000 nan 8.310 nan 0.000 0.529 181 G N 1.240 110.034 108.800 -0.011 0.000 2.660 181 G HA2 0.079 4.040 3.960 0.002 0.000 0.215 181 G HA3 0.079 4.040 3.960 0.002 0.000 0.215 181 G C -0.102 174.931 174.900 0.221 0.000 1.345 181 G CA -0.763 44.389 45.100 0.086 0.000 0.877 181 G HN 0.879 nan 8.290 nan 0.000 0.549 182 A N -0.063 122.872 122.820 0.192 0.000 2.586 182 A HA 0.459 4.780 4.320 0.002 0.000 0.231 182 A C 1.097 178.858 177.584 0.295 0.000 1.055 182 A CA 1.326 53.483 52.037 0.199 0.000 0.756 182 A CB -0.034 19.029 19.000 0.106 0.000 0.988 182 A HN 0.926 nan 8.150 nan 0.000 0.509 183 R N 1.432 122.048 120.500 0.193 0.000 2.296 183 R HA 0.318 4.659 4.340 0.002 0.000 0.323 183 R C 0.657 177.059 176.300 0.169 0.000 1.067 183 R CA 0.361 56.485 56.100 0.041 0.000 0.946 183 R CB 0.161 30.463 30.300 0.003 0.000 0.991 183 R HN 0.793 nan 8.270 nan 0.000 0.448 184 I N -1.314 119.343 120.570 0.145 0.000 4.288 184 I HA 0.261 4.432 4.170 0.002 0.000 0.331 184 I C -0.376 175.878 176.117 0.230 0.000 1.322 184 I CA -0.251 61.155 61.300 0.176 0.000 1.149 184 I CB 1.027 39.094 38.000 0.112 0.000 1.112 184 I HN 0.111 nan 8.210 nan 0.000 0.403 185 V N 1.139 121.134 119.914 0.135 0.000 2.891 185 V HA 0.387 4.508 4.120 0.002 0.000 0.304 185 V C -1.320 174.619 176.094 -0.259 0.000 1.171 185 V CA -0.720 61.576 62.300 -0.007 0.000 0.943 185 V CB 1.887 33.699 31.823 -0.018 0.000 1.037 185 V HN 0.342 nan 8.190 nan 0.000 0.427 186 c N 3.245 121.520 118.600 -0.543 0.000 2.608 186 c HA 0.937 5.508 4.570 0.002 0.000 0.325 186 c C 0.258 174.134 174.090 -0.357 0.000 1.147 186 c CA 0.209 56.136 56.329 -0.670 0.000 1.359 186 c CB 0.723 42.261 42.510 -1.619 0.000 1.912 186 c HN 1.261 nan 8.230 nan 0.000 0.466 187 G N 3.292 112.007 108.800 -0.142 0.000 2.617 187 G HA2 0.733 4.694 3.960 0.002 0.000 0.306 187 G HA3 0.733 4.694 3.960 0.002 0.000 0.306 187 G C -0.801 174.125 174.900 0.044 0.000 1.360 187 G CA -0.064 45.004 45.100 -0.052 0.000 0.983 187 G HN 1.400 nan 8.290 nan 0.000 0.496 188 A N 1.601 124.432 122.820 0.018 0.000 2.320 188 A HA 0.610 4.931 4.320 0.002 0.000 0.287 188 A C -0.394 177.249 177.584 0.098 0.000 1.181 188 A CA -0.442 51.624 52.037 0.048 0.000 0.831 188 A CB 0.964 19.975 19.000 0.019 0.000 1.102 188 A HN 1.095 nan 8.150 nan 0.000 0.513 189 L N 3.981 125.284 121.223 0.133 0.000 2.264 189 L HA 0.496 4.837 4.340 0.002 0.000 0.287 189 L C -1.063 175.846 176.870 0.064 0.000 1.039 189 L CA -0.357 54.566 54.840 0.138 0.000 0.829 189 L CB 0.989 43.188 42.059 0.233 0.000 1.211 189 L HN 0.519 nan 8.230 nan 0.000 0.427 190 L N 6.067 127.329 121.223 0.065 0.000 2.371 190 L HA 0.612 4.953 4.340 0.002 0.000 0.262 190 L C 0.575 177.472 176.870 0.044 0.000 1.054 190 L CA -0.091 54.775 54.840 0.044 0.000 0.924 190 L CB 0.314 42.399 42.059 0.044 0.000 1.295 190 L HN 0.702 nan 8.230 nan 0.000 0.441 191 G N 0.000 108.814 108.800 0.023 0.000 5.446 191 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 191 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 191 G CA 0.000 45.112 45.100 0.019 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925