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_B 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 0.000 177.539 177.584 -0.074 0.000 1.274 40 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 40 A CB 0.000 19.024 19.000 0.040 0.000 0.831 41 F N 0.757 120.742 119.950 0.059 0.000 2.443 41 F HA 0.558 4.749 4.527 -0.560 0.000 0.353 41 F C 1.336 177.178 175.800 0.070 0.000 1.101 41 F CA 1.998 60.054 58.000 0.093 0.000 1.226 41 F CB 1.660 40.747 39.000 0.144 0.000 1.140 41 F HN 1.021 nan 8.300 nan 0.000 0.557 42 G N -0.120 108.820 108.800 0.234 0.000 2.677 42 G HA2 0.345 3.976 3.960 -0.549 0.000 0.283 42 G HA3 0.345 3.976 3.960 -0.549 0.000 0.283 42 G C -1.099 173.910 174.900 0.182 0.000 1.221 42 G CA -0.772 44.405 45.100 0.129 0.000 0.851 42 G HN 0.657 nan 8.290 nan 0.000 0.504 43 H N -0.802 118.344 119.070 0.127 0.000 2.748 43 H HA -0.173 4.055 4.556 -0.546 0.000 0.322 43 H C 0.280 175.684 175.328 0.127 0.000 1.208 43 H CA 0.798 56.914 56.048 0.113 0.000 1.151 43 H CB -1.583 28.234 29.762 0.092 0.000 1.505 43 H HN 0.775 nan 8.280 nan 0.000 0.429 44 H N 0.467 119.608 119.070 0.119 0.000 3.070 44 H HA 0.308 4.542 4.556 -0.536 0.000 0.313 44 H C -0.045 175.335 175.328 0.085 0.000 0.997 44 H CA 0.486 56.587 56.048 0.087 0.000 1.438 44 H CB 0.528 30.295 29.762 0.009 0.000 1.455 44 H HN 0.268 nan 8.280 nan 0.000 0.575 45 V N 4.884 124.613 119.914 -0.308 0.000 2.487 45 V HA 0.310 4.101 4.120 -0.549 0.000 0.298 45 V C -0.334 175.608 176.094 -0.253 0.000 1.028 45 V CA -0.916 61.285 62.300 -0.165 0.000 0.860 45 V CB 1.573 33.372 31.823 -0.041 0.000 0.991 45 V HN 0.945 nan 8.190 nan 0.000 0.427 46 Q N 4.235 123.983 119.800 -0.086 0.000 2.340 46 Q HA 0.521 4.532 4.340 -0.549 0.000 0.249 46 Q C -1.191 174.794 176.000 -0.024 0.000 0.957 46 Q CA -0.446 55.346 55.803 -0.018 0.000 0.882 46 Q CB 1.279 30.056 28.738 0.064 0.000 1.235 46 Q HN 0.881 nan 8.270 nan 0.000 0.439 47 L N 4.145 125.355 121.223 -0.022 0.000 2.317 47 L HA 0.598 4.609 4.340 -0.549 0.000 0.281 47 L C -0.484 176.378 176.870 -0.014 0.000 1.024 47 L CA -0.990 53.825 54.840 -0.043 0.000 0.810 47 L CB 1.562 43.576 42.059 -0.074 0.000 1.240 47 L HN 0.492 nan 8.230 nan 0.000 0.427 48 V N -0.379 119.522 119.914 -0.021 0.000 2.962 48 V HA 0.635 4.426 4.120 -0.549 0.000 0.313 48 V C -0.613 175.534 176.094 0.088 0.000 1.099 48 V CA -0.842 61.483 62.300 0.042 0.000 0.971 48 V CB 1.883 33.755 31.823 0.083 0.000 1.028 48 V HN 0.867 nan 8.190 nan 0.000 0.430 49 N N 2.784 121.565 118.700 0.135 0.000 2.476 49 N HA 0.396 4.807 4.740 -0.549 0.000 0.287 49 N C 0.708 176.392 175.510 0.289 0.000 1.262 49 N CA -0.674 52.492 53.050 0.193 0.000 0.980 49 N CB 0.261 38.810 38.487 0.103 0.000 1.163 49 N HN 0.667 nan 8.380 nan 0.000 0.592 50 R N -0.732 119.884 120.500 0.193 0.000 2.211 50 R HA -0.070 3.941 4.340 -0.549 0.000 0.240 50 R C 0.415 176.690 176.300 -0.042 0.000 1.144 50 R CA 1.160 57.242 56.100 -0.030 0.000 0.992 50 R CB -0.167 30.079 30.300 -0.089 0.000 0.869 50 R HN 0.650 nan 8.270 nan 0.000 0.462 51 E N -0.400 119.815 120.200 0.025 0.000 2.463 51 E HA 0.057 4.077 4.350 -0.549 0.000 0.193 51 E C 0.791 177.417 176.600 0.043 0.000 1.041 51 E CA 0.397 56.808 56.400 0.018 0.000 0.879 51 E CB 0.874 30.583 29.700 0.016 0.000 0.997 51 E HN 0.509 nan 8.360 nan 0.000 0.478 52 G N 2.796 111.649 108.800 0.088 0.000 2.155 52 G HA2 -0.336 3.295 3.960 -0.549 0.000 0.257 52 G HA3 -0.336 3.295 3.960 -0.549 0.000 0.257 52 G C 0.355 175.298 174.900 0.070 0.000 0.983 52 G CA 0.630 45.787 45.100 0.095 0.000 0.676 52 G HN 0.227 nan 8.290 nan 0.000 0.528 53 K N 0.903 121.340 120.400 0.062 0.000 2.368 53 K HA 0.581 4.572 4.320 -0.549 0.000 0.282 53 K C 1.077 177.708 176.600 0.050 0.000 1.035 53 K CA 0.033 56.349 56.287 0.048 0.000 0.973 53 K CB 0.361 32.884 32.500 0.038 0.000 0.957 53 K HN 0.649 nan 8.250 nan 0.000 0.474 54 A N 3.460 126.307 122.820 0.044 0.000 2.561 54 A HA 0.061 4.052 4.320 -0.549 0.000 0.251 54 A C 0.625 178.231 177.584 0.036 0.000 1.062 54 A CA 0.064 52.127 52.037 0.044 0.000 0.761 54 A CB -0.264 18.765 19.000 0.048 0.000 0.986 54 A HN 0.708 nan 8.150 nan 0.000 0.510 55 V N 0.650 120.580 119.914 0.026 0.000 3.078 55 V HA 0.669 4.460 4.120 -0.549 0.000 0.344 55 V C 0.639 176.726 176.094 -0.013 0.000 1.409 55 V CA 0.454 62.758 62.300 0.007 0.000 1.146 55 V CB -0.995 30.826 31.823 -0.003 0.000 1.126 55 V HN 2.360 nan 8.190 nan 0.000 0.513 56 G N 1.078 109.893 108.800 0.025 0.000 2.280 56 G HA2 0.329 3.960 3.960 -0.549 0.000 0.277 56 G HA3 0.329 3.960 3.960 -0.549 0.000 0.277 56 G C -1.056 173.882 174.900 0.063 0.000 1.288 56 G CA -0.028 45.084 45.100 0.021 0.000 1.075 56 G HN 1.625 nan 8.290 nan 0.000 0.480 57 F N -1.918 117.917 119.950 -0.191 0.000 2.779 57 F HA 0.891 5.095 4.527 -0.538 0.000 0.316 57 F C -1.265 174.312 175.800 -0.372 0.000 1.164 57 F CA -1.538 56.273 58.000 -0.315 0.000 0.924 57 F CB 1.205 40.004 39.000 -0.336 0.000 1.348 57 F HN 0.676 nan 8.300 nan 0.000 0.467 58 I N 1.111 121.510 120.570 -0.284 0.000 2.656 58 I HA 0.406 4.247 4.170 -0.549 0.000 0.292 58 I C -1.232 174.820 176.117 -0.108 0.000 1.144 58 I CA -0.441 60.641 61.300 -0.362 0.000 1.038 58 I CB 2.489 40.157 38.000 -0.553 0.000 1.244 58 I HN 0.734 nan 8.210 nan 0.000 0.420 59 E N 5.654 125.867 120.200 0.022 0.000 2.359 59 E HA 0.698 4.719 4.350 -0.549 0.000 0.266 59 E C -1.388 175.433 176.600 0.369 0.000 0.920 59 E CA -0.833 55.714 56.400 0.244 0.000 0.788 59 E CB 3.326 33.271 29.700 0.409 0.000 1.279 59 E HN 0.342 nan 8.360 nan 0.000 0.438 60 I N 1.307 122.131 120.570 0.424 0.000 2.533 60 I HA 0.352 4.193 4.170 -0.549 0.000 0.290 60 I C -0.650 175.538 176.117 0.118 0.000 1.056 60 I CA -0.739 60.755 61.300 0.324 0.000 1.057 60 I CB 1.949 40.074 38.000 0.208 0.000 1.240 60 I HN 0.159 nan 8.210 nan 0.000 0.423 61 K N 5.003 125.280 120.400 -0.205 0.000 2.358 61 K HA 0.343 4.334 4.320 -0.549 0.000 0.260 61 K C -0.523 175.958 176.600 -0.198 0.000 0.956 61 K CA -0.602 55.389 56.287 -0.494 0.000 0.834 61 K CB 1.346 33.111 32.500 -1.225 0.000 1.102 61 K HN 0.541 nan 8.250 nan 0.000 0.431 62 E N 2.018 122.152 120.200 -0.111 0.000 2.271 62 E HA -0.029 3.992 4.350 -0.549 0.000 0.255 62 E C -0.652 175.904 176.600 -0.073 0.000 1.177 62 E CA 0.216 56.584 56.400 -0.054 0.000 0.946 62 E CB 0.518 30.207 29.700 -0.019 0.000 1.009 62 E HN 0.365 nan 8.360 nan 0.000 0.451 63 S N 3.724 119.393 115.700 -0.052 0.000 2.560 63 S HA -0.010 4.131 4.470 -0.549 0.000 0.284 63 S C -0.532 174.050 174.600 -0.031 0.000 1.327 63 S CA -0.456 57.716 58.200 -0.048 0.000 1.055 63 S CB 0.335 63.530 63.200 -0.009 0.000 0.868 63 S HN 0.517 nan 8.310 nan 0.000 0.506 64 D N 2.838 123.220 120.400 -0.031 0.000 2.549 64 D HA 0.464 4.775 4.640 -0.549 0.000 0.251 64 D C -1.533 174.765 176.300 -0.003 0.000 1.153 64 D CA -0.645 53.347 54.000 -0.013 0.000 0.861 64 D CB 1.156 41.947 40.800 -0.014 0.000 1.207 64 D HN 0.338 nan 8.370 nan 0.000 0.543 65 D N 1.384 121.787 120.400 0.004 0.000 2.732 65 D HA 0.459 4.770 4.640 -0.549 0.000 0.229 65 D C -0.368 175.940 176.300 0.013 0.000 1.152 65 D CA -0.460 53.544 54.000 0.006 0.000 0.854 65 D CB 2.624 43.427 40.800 0.005 0.000 1.590 65 D HN 0.353 nan 8.370 nan 0.000 0.468 66 E N -0.165 120.045 120.200 0.018 0.000 2.524 66 E HA 0.688 4.709 4.350 -0.549 0.000 0.219 66 E C 0.656 177.273 176.600 0.027 0.000 0.776 66 E CA -0.461 55.949 56.400 0.017 0.000 0.944 66 E CB 1.148 30.858 29.700 0.017 0.000 1.719 66 E HN 0.511 nan 8.360 nan 0.000 0.384 67 G N 0.038 108.856 108.800 0.030 0.000 2.611 67 G HA2 -0.289 3.342 3.960 -0.549 0.000 0.301 67 G HA3 -0.289 3.342 3.960 -0.549 0.000 0.301 67 G C -0.651 174.270 174.900 0.035 0.000 1.233 67 G CA 0.385 45.510 45.100 0.041 0.000 0.993 67 G HN 0.350 nan 8.290 nan 0.000 0.553 68 L N 0.339 121.594 121.223 0.052 0.000 2.354 68 L HA 0.585 4.596 4.340 -0.549 0.000 0.264 68 L C -1.138 175.782 176.870 0.084 0.000 1.008 68 L CA -1.056 53.817 54.840 0.054 0.000 0.819 68 L CB 2.232 44.334 42.059 0.071 0.000 1.339 68 L HN 0.426 nan 8.230 nan 0.000 0.420 69 D N 2.193 122.642 120.400 0.081 0.000 2.168 69 D HA 0.599 4.910 4.640 -0.549 0.000 0.246 69 D C -0.655 175.840 176.300 0.324 0.000 1.050 69 D CA 0.042 54.153 54.000 0.186 0.000 0.857 69 D CB 2.460 43.369 40.800 0.182 0.000 1.169 69 D HN 0.232 nan 8.370 nan 0.000 0.453 70 I N 1.657 122.424 120.570 0.328 0.000 2.448 70 I HA 0.088 3.929 4.170 -0.549 0.000 0.281 70 I C -0.015 176.267 176.117 0.274 0.000 1.027 70 I CA -0.604 60.875 61.300 0.298 0.000 1.111 70 I CB 1.485 39.626 38.000 0.236 0.000 1.236 70 I HN 0.271 nan 8.210 nan 0.000 0.452 71 H N 7.585 126.707 119.070 0.087 0.000 2.800 71 H HA 0.459 4.686 4.556 -0.548 0.000 0.291 71 H C -1.031 174.152 175.328 -0.243 0.000 1.076 71 H CA -0.379 55.580 56.048 -0.149 0.000 1.452 71 H CB 1.146 30.642 29.762 -0.444 0.000 1.461 71 H HN 0.568 nan 8.280 nan 0.000 0.488 72 I N 4.523 124.923 120.570 -0.283 0.000 2.447 72 I HA 0.191 4.032 4.170 -0.549 0.000 0.287 72 I C -1.180 174.580 176.117 -0.595 0.000 1.023 72 I CA -0.355 60.640 61.300 -0.508 0.000 1.083 72 I CB 1.510 39.286 38.000 -0.372 0.000 1.245 72 I HN 0.403 nan 8.210 nan 0.000 0.434 73 S N 6.508 121.669 115.700 -0.897 0.000 2.664 73 S HA 0.834 4.974 4.470 -0.549 0.000 0.262 73 S C -0.714 173.587 174.600 -0.499 0.000 1.229 73 S CA -0.293 57.476 58.200 -0.718 0.000 1.151 73 S CB 0.765 63.479 63.200 -0.810 0.000 1.054 73 S HN 0.796 nan 8.310 nan 0.000 0.483 74 A N 4.281 126.915 122.820 -0.310 0.000 2.413 74 A HA 0.863 4.853 4.320 -0.549 0.000 0.307 74 A C -0.359 177.147 177.584 -0.130 0.000 1.087 74 A CA -0.908 51.001 52.037 -0.213 0.000 0.750 74 A CB 1.196 20.058 19.000 -0.230 0.000 1.296 74 A HN 0.836 nan 8.150 nan 0.000 0.423 75 N N -0.874 117.777 118.700 -0.081 0.000 3.091 75 N HA 0.474 4.885 4.740 -0.549 0.000 0.329 75 N C -0.273 175.217 175.510 -0.033 0.000 1.430 75 N CA -0.132 52.890 53.050 -0.047 0.000 0.755 75 N CB 1.340 39.812 38.487 -0.024 0.000 1.626 75 N HN 0.745 nan 8.380 nan 0.000 0.614 76 S N -1.117 114.572 115.700 -0.017 0.000 3.561 76 S HA -0.126 4.014 4.470 -0.549 0.000 0.318 76 S C -0.086 174.512 174.600 -0.004 0.000 1.181 76 S CA 0.490 58.687 58.200 -0.005 0.000 0.916 76 S CB -1.889 61.314 63.200 0.004 0.000 0.966 76 S HN 0.448 nan 8.310 nan 0.000 0.550 77 L N 0.016 121.232 121.223 -0.013 0.000 2.335 77 L HA 0.547 4.558 4.340 -0.549 0.000 0.268 77 L C 0.956 177.824 176.870 -0.003 0.000 1.016 77 L CA -1.074 53.760 54.840 -0.010 0.000 0.805 77 L CB 0.578 42.620 42.059 -0.028 0.000 1.311 77 L HN 0.098 nan 8.230 nan 0.000 0.456 78 R N 1.464 121.967 120.500 0.004 0.000 2.351 78 R HA 0.184 4.195 4.340 -0.549 0.000 0.318 78 R C -2.385 173.916 176.300 0.001 0.000 1.055 78 R CA -1.310 54.794 56.100 0.007 0.000 0.968 78 R CB 0.469 30.779 30.300 0.017 0.000 0.974 78 R HN 0.194 nan 8.270 nan 0.000 0.439 79 P HA 0.076 nan 4.420 nan 0.000 0.267 79 P C 0.207 177.506 177.300 -0.003 0.000 1.209 79 P CA 0.659 63.757 63.100 -0.004 0.000 0.763 79 P CB 1.178 32.876 31.700 -0.003 0.000 0.816 80 G N 2.352 111.149 108.800 -0.006 0.000 2.179 80 G HA2 -0.237 3.393 3.960 -0.549 0.000 0.260 80 G HA3 -0.237 3.393 3.960 -0.549 0.000 0.260 80 G C 0.488 175.388 174.900 -0.000 0.000 0.977 80 G CA 0.010 45.108 45.100 -0.004 0.000 0.641 80 G HN 0.845 nan 8.290 nan 0.000 0.533 81 A N 0.308 123.130 122.820 0.002 0.000 2.498 81 A HA 0.603 4.594 4.320 -0.549 0.000 0.239 81 A C 0.851 178.441 177.584 0.009 0.000 1.068 81 A CA 1.030 53.072 52.037 0.009 0.000 0.766 81 A CB 0.315 19.325 19.000 0.017 0.000 1.003 81 A HN 1.277 nan 8.150 nan 0.000 0.497 82 S N 1.906 117.615 115.700 0.015 0.000 2.475 82 S HA 0.562 4.703 4.470 -0.549 0.000 0.281 82 S C -0.426 174.201 174.600 0.045 0.000 1.198 82 S CA -0.371 57.844 58.200 0.024 0.000 1.063 82 S CB 0.293 63.504 63.200 0.018 0.000 0.972 82 S HN 0.504 nan 8.310 nan 0.000 0.486 83 L N 2.527 123.788 121.223 0.064 0.000 2.381 83 L HA 0.567 4.578 4.340 -0.549 0.000 0.274 83 L C 0.899 177.867 176.870 0.164 0.000 0.988 83 L CA -1.007 53.897 54.840 0.107 0.000 0.824 83 L CB 1.534 43.643 42.059 0.083 0.000 1.263 83 L HN 0.794 nan 8.230 nan 0.000 0.410 84 G N 1.650 110.585 108.800 0.227 0.000 2.562 84 G HA2 0.225 3.856 3.960 -0.549 0.000 0.233 84 G HA3 0.225 3.856 3.960 -0.549 0.000 0.233 84 G C -1.213 173.857 174.900 0.284 0.000 1.266 84 G CA 0.277 45.539 45.100 0.270 0.000 0.852 84 G HN 0.421 nan 8.290 nan 0.000 0.581 85 F N 2.549 122.275 119.950 -0.374 0.000 2.651 85 F HA 0.453 5.095 4.527 0.192 0.000 0.329 85 F C -0.873 174.517 175.800 -0.683 0.000 1.186 85 F CA -1.045 56.784 58.000 -0.284 0.000 1.046 85 F CB 1.154 40.117 39.000 -0.062 0.000 1.296 85 F HN 0.595 nan 8.300 nan 0.000 0.497 86 H N 5.840 124.841 119.070 -0.114 0.000 3.037 86 H HA 0.499 4.715 4.556 -0.567 0.000 0.355 86 H C -1.015 174.100 175.328 -0.355 0.000 1.263 86 H CA -0.808 55.004 56.048 -0.394 0.000 1.129 86 H CB 2.527 31.883 29.762 -0.677 0.000 1.861 86 H HN 0.478 nan 8.280 nan 0.000 0.546 87 I N 2.161 122.547 120.570 -0.308 0.000 2.342 87 I HA 0.139 3.980 4.170 -0.549 0.000 0.291 87 I C -0.400 175.598 176.117 -0.198 0.000 1.010 87 I CA -0.275 60.798 61.300 -0.378 0.000 1.308 87 I CB 0.315 38.039 38.000 -0.460 0.000 1.400 87 I HN 0.273 nan 8.210 nan 0.000 0.488 88 Y N 3.757 123.968 120.300 -0.149 0.000 2.403 88 Y HA 0.126 4.296 4.550 -0.633 0.000 0.323 88 Y C 1.446 177.329 175.900 -0.028 0.000 1.226 88 Y CA -0.488 57.612 58.100 -0.001 0.000 1.235 88 Y CB 1.207 39.670 38.460 0.005 0.000 1.248 88 Y HN 0.602 nan 8.280 nan 0.000 0.489 89 E N 0.413 120.736 120.200 0.205 0.000 2.489 89 E HA 0.056 4.076 4.350 -0.549 0.000 0.193 89 E C -0.220 176.444 176.600 0.107 0.000 1.057 89 E CA 0.242 56.761 56.400 0.198 0.000 0.866 89 E CB 0.448 30.278 29.700 0.217 0.000 0.916 89 E HN 0.354 nan 8.360 nan 0.000 0.500 90 K N 0.137 120.591 120.400 0.091 0.000 2.468 90 K HA 0.356 4.347 4.320 -0.549 0.000 0.252 90 K C -0.388 176.219 176.600 0.012 0.000 0.932 90 K CA -0.667 55.644 56.287 0.041 0.000 0.794 90 K CB 1.853 34.384 32.500 0.052 0.000 1.241 90 K HN 0.056 nan 8.250 nan 0.000 0.428 91 G N 1.585 110.383 108.800 -0.004 0.000 3.284 91 G HA2 0.100 3.731 3.960 -0.549 0.000 0.251 91 G HA3 0.100 3.731 3.960 -0.549 0.000 0.251 91 G C -0.550 174.354 174.900 0.007 0.000 0.913 91 G CA 0.011 45.106 45.100 -0.007 0.000 1.947 91 G HN 0.292 nan 8.290 nan 0.000 0.635 92 S N -0.391 115.312 115.700 0.005 0.000 2.614 92 S HA 0.419 4.560 4.470 -0.549 0.000 0.288 92 S C -0.602 174.009 174.600 0.018 0.000 1.137 92 S CA -0.588 57.623 58.200 0.018 0.000 0.992 92 S CB 1.003 64.221 63.200 0.030 0.000 1.026 92 S HN 0.215 nan 8.310 nan 0.000 0.486 93 c N 5.466 124.094 118.600 0.046 0.000 2.787 93 c HA 0.487 4.728 4.570 -0.549 0.000 0.265 93 c C -0.174 174.108 174.090 0.319 0.000 1.190 93 c CA -0.697 55.699 56.329 0.112 0.000 1.616 93 c CB -0.927 41.529 42.510 -0.089 0.000 1.732 93 c HN 0.689 nan 8.230 nan 0.000 0.433 94 V N 3.782 123.880 119.914 0.306 0.000 2.383 94 V HA 0.329 4.120 4.120 -0.549 0.000 0.275 94 V C 0.606 176.701 176.094 0.002 0.000 1.036 94 V CA -0.397 61.994 62.300 0.151 0.000 0.889 94 V CB 0.612 32.470 31.823 0.059 0.000 0.985 94 V HN 0.730 nan 8.190 nan 0.000 0.459 95 R N 5.677 126.124 120.500 -0.088 0.000 2.738 95 R HA 0.218 4.229 4.340 -0.549 0.000 0.268 95 R C -1.343 174.809 176.300 -0.245 0.000 1.062 95 R CA -0.992 54.901 56.100 -0.346 0.000 1.158 95 R CB 0.244 30.428 30.300 -0.193 0.000 1.046 95 R HN 0.520 nan 8.270 nan 0.000 0.493 96 P HA 0.060 nan 4.420 nan 0.000 0.234 96 P C -0.242 176.656 177.300 -0.669 0.000 1.175 96 P CA 0.834 63.687 63.100 -0.412 0.000 0.801 96 P CB 0.450 32.015 31.700 -0.224 0.000 0.891 97 D N -1.369 118.726 120.400 -0.509 0.000 2.433 97 D HA 0.200 4.511 4.640 -0.549 0.000 0.211 97 D C 0.160 176.328 176.300 -0.220 0.000 1.114 97 D CA -0.287 53.509 54.000 -0.340 0.000 0.837 97 D CB -0.204 40.510 40.800 -0.145 0.000 0.984 97 D HN 0.043 nan 8.370 nan 0.000 0.505 98 F N 0.654 120.564 119.950 -0.067 0.000 3.084 98 F HA -0.271 3.943 4.527 -0.520 0.000 0.286 98 F C 1.159 176.876 175.800 -0.138 0.000 0.855 98 F CA 0.323 58.258 58.000 -0.110 0.000 1.091 98 F CB -1.932 36.977 39.000 -0.153 0.000 1.177 98 F HN 0.111 nan 8.300 nan 0.000 0.542 99 E N -0.271 119.947 120.200 0.030 0.000 2.482 99 E HA -0.012 4.009 4.350 -0.549 0.000 0.196 99 E C 0.670 177.282 176.600 0.020 0.000 1.047 99 E CA 0.880 57.288 56.400 0.013 0.000 0.869 99 E CB -0.014 29.694 29.700 0.013 0.000 0.836 99 E HN 0.424 nan 8.360 nan 0.000 0.520 100 S N 0.747 116.466 115.700 0.033 0.000 2.080 100 S HA 0.665 4.806 4.470 -0.549 0.000 0.162 100 S C -0.282 174.350 174.600 0.055 0.000 1.618 100 S CA -0.712 57.511 58.200 0.039 0.000 1.200 100 S CB 1.200 64.421 63.200 0.035 0.000 1.135 100 S HN 0.279 nan 8.310 nan 0.000 0.455 101 A N 1.429 124.267 122.820 0.030 0.000 2.486 101 A HA 1.026 5.017 4.320 -0.549 0.000 0.277 101 A C 0.545 178.147 177.584 0.030 0.000 1.282 101 A CA -0.426 51.628 52.037 0.029 0.000 0.784 101 A CB 0.455 19.480 19.000 0.041 0.000 1.350 101 A HN 0.621 nan 8.150 nan 0.000 0.454 102 G N -0.982 107.918 108.800 0.166 0.000 3.387 102 G HA2 0.547 4.178 3.960 -0.549 0.000 0.195 102 G HA3 0.547 4.178 3.960 -0.549 0.000 0.195 102 G C 0.833 175.921 174.900 0.314 0.000 1.853 102 G CA 0.141 45.353 45.100 0.186 0.000 0.879 102 G HN 2.434 nan 8.290 nan 0.000 0.651 103 G N -0.121 108.836 108.800 0.261 0.000 2.815 103 G HA2 -0.174 3.457 3.960 -0.549 0.000 0.234 103 G HA3 -0.174 3.457 3.960 -0.549 0.000 0.234 103 G C -0.188 174.644 174.900 -0.114 0.000 0.971 103 G CA 0.119 45.263 45.100 0.072 0.000 1.124 103 G HN 0.872 nan 8.290 nan 0.000 0.435 104 H N 0.233 118.973 119.070 -0.551 0.000 3.034 104 H HA 0.151 4.414 4.556 -0.490 0.000 0.324 104 H C 0.999 176.089 175.328 -0.397 0.000 1.015 104 H CA -0.003 55.654 56.048 -0.652 0.000 1.429 104 H CB 0.576 29.990 29.762 -0.580 0.000 1.429 104 H HN 0.517 nan 8.280 nan 0.000 0.585 105 F N 3.760 123.573 119.950 -0.228 0.000 2.571 105 F HA -0.061 4.130 4.527 -0.559 0.000 0.384 105 F C 0.403 176.120 175.800 -0.138 0.000 1.058 105 F CA 0.086 57.989 58.000 -0.162 0.000 1.200 105 F CB 0.206 39.117 39.000 -0.149 0.000 1.077 105 F HN 0.529 nan 8.300 nan 0.000 0.558 106 N N 7.837 126.115 118.700 -0.703 0.000 2.636 106 N HA 0.244 4.655 4.740 -0.549 0.000 0.287 106 N C -1.859 173.354 175.510 -0.496 0.000 1.817 106 N CA -1.401 51.350 53.050 -0.498 0.000 0.842 106 N CB 0.300 38.589 38.487 -0.330 0.000 1.353 106 N HN 0.263 nan 8.380 nan 0.000 0.500 107 P HA -0.169 nan 4.420 nan 0.000 0.218 107 P C 0.620 177.775 177.300 -0.241 0.000 1.154 107 P CA 1.012 63.845 63.100 -0.445 0.000 0.872 107 P CB 0.423 31.857 31.700 -0.443 0.000 0.790 108 L N -1.520 119.574 121.223 -0.215 0.000 2.653 108 L HA 0.215 4.226 4.340 -0.549 0.000 0.231 108 L C 0.542 177.349 176.870 -0.106 0.000 1.153 108 L CA -0.328 54.431 54.840 -0.136 0.000 0.933 108 L CB -2.236 39.747 42.059 -0.127 0.000 1.175 108 L HN 0.017 nan 8.230 nan 0.000 0.473 109 N N 0.818 119.453 118.700 -0.107 0.000 2.714 109 N HA -0.239 4.171 4.740 -0.549 0.000 0.253 109 N C 0.066 175.556 175.510 -0.033 0.000 1.024 109 N CA 0.634 53.646 53.050 -0.063 0.000 0.726 109 N CB -0.317 38.134 38.487 -0.059 0.000 0.908 109 N HN 0.403 nan 8.380 nan 0.000 0.542 110 K N 0.115 120.506 120.400 -0.015 0.000 2.526 110 K HA 0.358 4.349 4.320 -0.549 0.000 0.256 110 K C 0.445 177.044 176.600 -0.001 0.000 1.035 110 K CA -0.711 55.554 56.287 -0.038 0.000 1.011 110 K CB 0.784 33.221 32.500 -0.105 0.000 1.343 110 K HN 0.262 nan 8.250 nan 0.000 0.510 111 E N 0.421 120.564 120.200 -0.095 0.000 2.330 111 E HA 0.079 4.100 4.350 -0.549 0.000 0.256 111 E C -0.534 175.718 176.600 -0.580 0.000 1.146 111 E CA -0.533 55.785 56.400 -0.136 0.000 0.945 111 E CB 0.450 30.109 29.700 -0.069 0.000 1.182 111 E HN 0.400 nan 8.360 nan 0.000 0.480 112 H N -0.554 118.155 119.070 -0.603 0.000 2.652 112 H HA 0.393 4.611 4.556 -0.564 0.000 0.349 112 H C -0.127 175.026 175.328 -0.292 0.000 1.099 112 H CA 1.258 56.933 56.048 -0.623 0.000 1.417 112 H CB 0.541 30.201 29.762 -0.170 0.000 1.457 112 H HN 0.606 nan 8.280 nan 0.000 0.568 113 G N 3.494 111.705 108.800 -0.982 0.000 3.233 113 G HA2 -0.193 3.438 3.960 -0.549 0.000 0.686 113 G HA3 -0.193 3.438 3.960 -0.549 0.000 0.686 113 G C 0.120 174.829 174.900 -0.318 0.000 1.153 113 G CA -0.229 44.539 45.100 -0.554 0.000 0.853 113 G HN 0.611 nan 8.290 nan 0.000 0.582 114 F N 0.907 120.700 119.950 -0.262 0.000 2.250 114 F HA -0.094 4.098 4.527 -0.559 0.000 0.301 114 F C 2.288 178.049 175.800 -0.064 0.000 1.077 114 F CA 1.493 59.334 58.000 -0.265 0.000 1.348 114 F CB 0.097 38.810 39.000 -0.478 0.000 1.040 114 F HN 0.440 nan 8.300 nan 0.000 0.509 115 N N -0.738 118.076 118.700 0.189 0.000 2.280 115 N HA -0.039 4.372 4.740 -0.549 0.000 0.192 115 N C -0.099 175.465 175.510 0.091 0.000 1.109 115 N CA 0.157 53.297 53.050 0.150 0.000 0.855 115 N CB -0.347 38.254 38.487 0.189 0.000 0.974 115 N HN 0.054 nan 8.380 nan 0.000 0.482 116 N N 2.451 121.185 118.700 0.056 0.000 2.430 116 N HA 0.098 4.509 4.740 -0.549 0.000 0.265 116 N C -1.417 174.102 175.510 0.015 0.000 1.100 116 N CA -1.399 51.664 53.050 0.022 0.000 0.961 116 N CB 1.589 40.063 38.487 -0.021 0.000 1.075 116 N HN 0.012 nan 8.380 nan 0.000 0.478 117 P HA -0.137 nan 4.420 nan 0.000 0.216 117 P C 1.086 178.379 177.300 -0.012 0.000 1.153 117 P CA 1.229 64.333 63.100 0.007 0.000 0.858 117 P CB 0.257 31.961 31.700 0.007 0.000 0.789 118 M N -0.773 118.814 119.600 -0.022 0.000 2.659 118 M HA 0.173 4.324 4.480 -0.549 0.000 0.243 118 M C 1.288 177.546 176.300 -0.070 0.000 1.111 118 M CA -0.087 55.190 55.300 -0.039 0.000 1.070 118 M CB -1.462 31.119 32.600 -0.031 0.000 1.525 118 M HN -0.159 nan 8.290 nan 0.000 0.517 119 G N -0.388 108.369 108.800 -0.072 0.000 2.613 119 G HA2 0.487 4.117 3.960 -0.549 0.000 0.303 119 G HA3 0.487 4.117 3.960 -0.549 0.000 0.303 119 G C -0.511 174.296 174.900 -0.155 0.000 1.312 119 G CA -0.378 44.648 45.100 -0.124 0.000 1.036 119 G HN 0.670 nan 8.290 nan 0.000 0.513 120 H N -1.098 117.778 119.070 -0.323 0.000 4.130 120 H HA -0.176 4.050 4.556 -0.551 0.000 0.316 120 H C -0.960 174.190 175.328 -0.296 0.000 0.790 120 H CA 0.113 55.898 56.048 -0.439 0.000 0.911 120 H CB -1.881 27.595 29.762 -0.476 0.000 1.284 120 H HN 0.789 nan 8.280 nan 0.000 0.334 121 H N 3.437 122.445 119.070 -0.103 0.000 3.092 121 H HA 0.166 4.388 4.556 -0.556 0.000 0.332 121 H C 1.459 176.753 175.328 -0.055 0.000 1.029 121 H CA 0.498 56.482 56.048 -0.107 0.000 1.376 121 H CB 0.819 30.542 29.762 -0.064 0.000 1.329 121 H HN 0.707 nan 8.280 nan 0.000 0.598 122 A N 3.395 126.226 122.820 0.019 0.000 2.178 122 A HA -0.080 3.910 4.320 -0.549 0.000 0.218 122 A C 2.287 179.972 177.584 0.169 0.000 1.157 122 A CA 1.371 53.448 52.037 0.067 0.000 0.689 122 A CB -0.343 18.651 19.000 -0.009 0.000 0.787 122 A HN 0.865 nan 8.150 nan 0.000 0.465 123 G N -0.802 108.081 108.800 0.138 0.000 3.189 123 G HA2 0.228 3.859 3.960 -0.549 0.000 0.225 123 G HA3 0.228 3.859 3.960 -0.549 0.000 0.225 123 G C -0.534 174.309 174.900 -0.094 0.000 1.159 123 G CA -0.168 44.948 45.100 0.027 0.000 0.763 123 G HN 0.305 nan 8.290 nan 0.000 0.549 124 D N 1.242 121.587 120.400 -0.091 0.000 2.358 124 D HA 0.328 4.639 4.640 -0.549 0.000 0.258 124 D C 0.369 176.561 176.300 -0.179 0.000 1.223 124 D CA 0.426 54.287 54.000 -0.232 0.000 0.886 124 D CB 1.483 41.860 40.800 -0.706 0.000 1.120 124 D HN 0.107 nan 8.370 nan 0.000 0.482 125 L N 3.630 124.804 121.223 -0.081 0.000 2.322 125 L HA 0.515 4.526 4.340 -0.549 0.000 0.269 125 L C -2.197 174.824 176.870 0.252 0.000 1.012 125 L CA -2.212 52.676 54.840 0.081 0.000 0.815 125 L CB 1.608 43.562 42.059 -0.175 0.000 1.295 125 L HN 0.079 nan 8.230 nan 0.000 0.438 126 P HA 0.121 nan 4.420 nan 0.000 0.274 126 P C -1.095 176.420 177.300 0.357 0.000 1.237 126 P CA -0.477 62.800 63.100 0.296 0.000 0.793 126 P CB 0.290 32.036 31.700 0.077 0.000 0.977 127 N N 0.049 119.007 118.700 0.430 0.000 2.407 127 N HA 0.057 4.468 4.740 -0.549 0.000 0.250 127 N C -0.312 175.301 175.510 0.172 0.000 1.236 127 N CA -0.054 53.162 53.050 0.278 0.000 0.879 127 N CB -0.153 38.453 38.487 0.199 0.000 1.088 127 N HN 0.310 nan 8.380 nan 0.000 0.450 128 L N 1.239 122.518 121.223 0.093 0.000 2.350 128 L HA 0.269 4.280 4.340 -0.549 0.000 0.275 128 L C 0.559 177.425 176.870 -0.007 0.000 1.099 128 L CA -0.145 54.687 54.840 -0.014 0.000 0.808 128 L CB 0.881 42.847 42.059 -0.155 0.000 1.149 128 L HN 0.546 nan 8.230 nan 0.000 0.442 129 E N 2.017 122.204 120.200 -0.022 0.000 2.165 129 E HA 0.384 4.405 4.350 -0.549 0.000 0.266 129 E C -1.503 175.078 176.600 -0.032 0.000 0.889 129 E CA -0.657 55.734 56.400 -0.014 0.000 0.756 129 E CB 1.818 31.516 29.700 -0.002 0.000 1.131 129 E HN 0.286 nan 8.360 nan 0.000 0.411 130 V N 3.821 123.718 119.914 -0.028 0.000 2.407 130 V HA 0.366 4.157 4.120 -0.549 0.000 0.278 130 V C 1.040 177.120 176.094 -0.024 0.000 1.037 130 V CA -0.438 61.841 62.300 -0.035 0.000 0.900 130 V CB 1.310 33.115 31.823 -0.029 0.000 0.983 130 V HN 0.787 nan 8.190 nan 0.000 0.459 131 G N 2.913 111.697 108.800 -0.026 0.000 2.683 131 G HA2 0.371 4.002 3.960 -0.549 0.000 0.260 131 G HA3 0.371 4.002 3.960 -0.549 0.000 0.260 131 G C 1.135 176.027 174.900 -0.014 0.000 1.238 131 G CA 0.089 45.178 45.100 -0.018 0.000 0.934 131 G HN 1.036 nan 8.290 nan 0.000 0.534 132 A N -0.756 122.058 122.820 -0.010 0.000 2.070 132 A HA -0.060 3.931 4.320 -0.549 0.000 0.220 132 A C 1.951 179.531 177.584 -0.007 0.000 1.159 132 A CA 1.998 54.031 52.037 -0.007 0.000 0.656 132 A CB -0.376 18.621 19.000 -0.005 0.000 0.800 132 A HN 0.568 nan 8.150 nan 0.000 0.453 133 D N -0.999 119.395 120.400 -0.010 0.000 2.265 133 D HA 0.013 4.324 4.640 -0.549 0.000 0.208 133 D C 1.679 177.971 176.300 -0.013 0.000 0.977 133 D CA 1.606 55.599 54.000 -0.011 0.000 0.871 133 D CB -0.247 40.544 40.800 -0.016 0.000 0.925 133 D HN 0.602 nan 8.370 nan 0.000 0.485 134 G N -0.274 108.517 108.800 -0.015 0.000 2.212 134 G HA2 -0.309 3.322 3.960 -0.549 0.000 0.266 134 G HA3 -0.309 3.322 3.960 -0.549 0.000 0.266 134 G C 0.398 175.279 174.900 -0.032 0.000 0.978 134 G CA 0.654 45.743 45.100 -0.019 0.000 0.632 134 G HN 0.407 nan 8.290 nan 0.000 0.537 135 K N -0.487 119.891 120.400 -0.037 0.000 2.185 135 K HA 0.807 4.798 4.320 -0.549 0.000 0.240 135 K C -0.927 175.629 176.600 -0.073 0.000 0.983 135 K CA -0.766 55.488 56.287 -0.055 0.000 0.873 135 K CB 3.078 35.551 32.500 -0.045 0.000 1.118 135 K HN 0.336 nan 8.250 nan 0.000 0.441 136 V N 0.943 120.793 119.914 -0.107 0.000 2.888 136 V HA 0.338 4.129 4.120 -0.549 0.000 0.309 136 V C -1.975 174.027 176.094 -0.154 0.000 1.114 136 V CA -0.453 61.771 62.300 -0.127 0.000 0.940 136 V CB 2.107 33.834 31.823 -0.160 0.000 1.021 136 V HN 0.899 nan 8.190 nan 0.000 0.426 137 D N 4.240 124.570 120.400 -0.117 0.000 2.584 137 D HA 0.436 4.746 4.640 -0.549 0.000 0.238 137 D C -0.953 175.319 176.300 -0.047 0.000 1.302 137 D CA 0.139 54.079 54.000 -0.100 0.000 0.884 137 D CB 1.330 42.094 40.800 -0.060 0.000 1.456 137 D HN 0.679 nan 8.370 nan 0.000 0.528 138 V N -0.586 119.303 119.914 -0.042 0.000 3.158 138 V HA 0.741 4.532 4.120 -0.549 0.000 0.311 138 V C -0.323 175.801 176.094 0.050 0.000 1.181 138 V CA -1.029 61.267 62.300 -0.006 0.000 1.054 138 V CB 2.015 33.830 31.823 -0.014 0.000 1.085 138 V HN 0.124 nan 8.190 nan 0.000 0.446 139 I N 2.720 123.311 120.570 0.036 0.000 2.382 139 I HA 0.504 4.345 4.170 -0.549 0.000 0.285 139 I C 0.060 176.248 176.117 0.119 0.000 1.007 139 I CA -0.313 61.041 61.300 0.089 0.000 1.142 139 I CB 1.532 39.573 38.000 0.067 0.000 1.289 139 I HN 0.463 nan 8.210 nan 0.000 0.453 140 M N 4.841 124.545 119.600 0.174 0.000 2.277 140 M HA 0.264 4.415 4.480 -0.549 0.000 0.350 140 M C 0.055 176.450 176.300 0.159 0.000 1.180 140 M CA -0.078 55.327 55.300 0.174 0.000 1.103 140 M CB 1.040 33.796 32.600 0.259 0.000 1.577 140 M HN 0.538 nan 8.290 nan 0.000 0.459 141 N N 1.635 120.402 118.700 0.111 0.000 2.455 141 N HA 0.475 4.886 4.740 -0.549 0.000 0.280 141 N C -1.438 174.128 175.510 0.094 0.000 1.055 141 N CA -0.041 53.067 53.050 0.097 0.000 0.961 141 N CB 1.233 39.759 38.487 0.066 0.000 1.121 141 N HN 0.742 nan 8.380 nan 0.000 0.476 142 A N 5.326 128.206 122.820 0.100 0.000 2.644 142 A HA 0.376 4.366 4.320 -0.549 0.000 0.343 142 A C -1.717 175.925 177.584 0.097 0.000 1.324 142 A CA -1.299 50.798 52.037 0.101 0.000 0.846 142 A CB 0.859 19.916 19.000 0.095 0.000 1.128 142 A HN 0.602 nan 8.150 nan 0.000 0.484 143 P HA -0.089 nan 4.420 nan 0.000 0.219 143 P C 0.017 177.365 177.300 0.080 0.000 1.150 143 P CA 1.116 64.265 63.100 0.082 0.000 0.814 143 P CB 0.268 32.017 31.700 0.083 0.000 0.787 144 D N 0.155 120.617 120.400 0.102 0.000 2.460 144 D HA 0.060 4.370 4.640 -0.549 0.000 0.229 144 D C 0.992 177.365 176.300 0.121 0.000 1.170 144 D CA 0.426 54.480 54.000 0.089 0.000 0.827 144 D CB -0.015 40.829 40.800 0.073 0.000 0.973 144 D HN 0.303 nan 8.370 nan 0.000 0.496 145 T N -3.312 111.309 114.554 0.111 0.000 2.927 145 T HA 0.681 4.702 4.350 -0.549 0.000 0.286 145 T C -0.124 174.616 174.700 0.068 0.000 1.040 145 T CA -0.785 61.383 62.100 0.114 0.000 1.010 145 T CB 2.769 71.683 68.868 0.077 0.000 1.177 145 T HN -0.090 nan 8.240 nan 0.000 0.546 146 S N -0.918 114.806 115.700 0.041 0.000 2.588 146 S HA 0.560 4.701 4.470 -0.549 0.000 0.269 146 S C -0.605 173.983 174.600 -0.020 0.000 1.157 146 S CA -0.858 57.353 58.200 0.019 0.000 0.824 146 S CB 1.255 64.474 63.200 0.033 0.000 1.126 146 S HN 0.754 nan 8.310 nan 0.000 0.464 147 L N 1.349 122.559 121.223 -0.022 0.000 2.817 147 L HA 0.372 4.383 4.340 -0.549 0.000 0.248 147 L C 0.394 177.246 176.870 -0.030 0.000 1.133 147 L CA -0.070 54.735 54.840 -0.058 0.000 0.935 147 L CB 0.299 42.330 42.059 -0.048 0.000 1.266 147 L HN 0.656 nan 8.230 nan 0.000 0.535 148 K N 1.959 122.356 120.400 -0.004 0.000 2.276 148 K HA 0.177 4.168 4.320 -0.549 0.000 0.285 148 K C 0.028 176.633 176.600 0.009 0.000 1.062 148 K CA -0.508 55.784 56.287 0.009 0.000 0.918 148 K CB 1.268 33.777 32.500 0.015 0.000 1.055 148 K HN -0.144 nan 8.250 nan 0.000 0.477 149 K N 3.082 123.488 120.400 0.010 0.000 2.451 149 K HA 0.045 4.036 4.320 -0.549 0.000 0.280 149 K C 0.539 177.147 176.600 0.014 0.000 1.020 149 K CA 1.089 57.382 56.287 0.010 0.000 1.008 149 K CB 0.060 32.567 32.500 0.011 0.000 0.917 149 K HN 0.984 nan 8.250 nan 0.000 0.478 150 G N 2.044 110.855 108.800 0.017 0.000 2.225 150 G HA2 -0.309 3.322 3.960 -0.549 0.000 0.254 150 G HA3 -0.309 3.322 3.960 -0.549 0.000 0.254 150 G C 0.138 175.053 174.900 0.025 0.000 0.988 150 G CA 0.402 45.514 45.100 0.020 0.000 0.625 150 G HN 0.825 nan 8.290 nan 0.000 0.527 151 S N 0.693 116.410 115.700 0.028 0.000 2.572 151 S HA 0.383 4.524 4.470 -0.549 0.000 0.279 151 S C 1.929 176.561 174.600 0.053 0.000 1.341 151 S CA 0.814 59.034 58.200 0.034 0.000 1.043 151 S CB 0.694 63.914 63.200 0.034 0.000 0.887 151 S HN 0.718 nan 8.310 nan 0.000 0.516 152 K N 3.691 124.118 120.400 0.045 0.000 2.211 152 K HA 0.013 4.003 4.320 -0.549 0.000 0.203 152 K C 1.374 178.041 176.600 0.112 0.000 1.050 152 K CA 1.204 57.520 56.287 0.050 0.000 0.945 152 K CB -0.396 32.107 32.500 0.006 0.000 0.732 152 K HN 0.617 nan 8.250 nan 0.000 0.451 153 L N 1.476 122.775 121.223 0.128 0.000 2.612 153 L HA 0.082 4.093 4.340 -0.549 0.000 0.230 153 L C 0.424 177.448 176.870 0.257 0.000 1.140 153 L CA -0.459 54.517 54.840 0.227 0.000 0.896 153 L CB -0.771 41.367 42.059 0.131 0.000 1.065 153 L HN 0.211 nan 8.230 nan 0.000 0.447 154 N N 1.862 120.662 118.700 0.168 0.000 2.452 154 N HA -0.005 4.405 4.740 -0.549 0.000 0.266 154 N C 0.901 176.337 175.510 -0.124 0.000 1.209 154 N CA 0.119 53.186 53.050 0.029 0.000 0.929 154 N CB 0.749 39.251 38.487 0.023 0.000 1.063 154 N HN 0.297 nan 8.380 nan 0.000 0.472 155 I N 1.065 121.462 120.570 -0.289 0.000 3.783 155 I HA 0.232 4.073 4.170 -0.549 0.000 0.310 155 I C 0.531 176.458 176.117 -0.317 0.000 1.274 155 I CA 0.286 61.261 61.300 -0.543 0.000 1.294 155 I CB 0.199 37.858 38.000 -0.567 0.000 1.051 155 I HN 0.359 nan 8.210 nan 0.000 0.435 156 L N 3.721 124.823 121.223 -0.202 0.000 2.865 156 L HA 0.258 4.269 4.340 -0.549 0.000 0.233 156 L C -0.379 176.438 176.870 -0.090 0.000 1.320 156 L CA -0.402 54.348 54.840 -0.149 0.000 1.225 156 L CB -0.619 41.332 42.059 -0.180 0.000 1.542 156 L HN 0.416 nan 8.230 nan 0.000 0.432 157 D N -1.688 118.662 120.400 -0.083 0.000 2.478 157 D HA -0.046 4.265 4.640 -0.549 0.000 0.269 157 D C 0.866 177.155 176.300 -0.019 0.000 1.232 157 D CA -0.521 53.459 54.000 -0.032 0.000 1.059 157 D CB 0.832 41.629 40.800 -0.005 0.000 1.104 157 D HN 0.082 nan 8.370 nan 0.000 0.566 158 E N -0.672 119.529 120.200 0.000 0.000 2.085 158 E HA -0.243 3.778 4.350 -0.549 0.000 0.194 158 E C 1.217 177.820 176.600 0.004 0.000 0.994 158 E CA 1.558 57.962 56.400 0.005 0.000 0.801 158 E CB -0.078 29.629 29.700 0.012 0.000 0.743 158 E HN 0.398 nan 8.360 nan 0.000 0.453 159 D N -0.338 120.065 120.400 0.006 0.000 2.190 159 D HA -0.063 4.248 4.640 -0.549 0.000 0.200 159 D C 0.921 177.215 176.300 -0.010 0.000 0.992 159 D CA 1.353 55.357 54.000 0.006 0.000 0.854 159 D CB -0.399 40.412 40.800 0.019 0.000 0.936 159 D HN 0.382 nan 8.370 nan 0.000 0.462 160 G N -1.262 107.518 108.800 -0.034 0.000 2.741 160 G HA2 -0.112 3.519 3.960 -0.549 0.000 0.222 160 G HA3 -0.112 3.519 3.960 -0.549 0.000 0.222 160 G C -0.397 174.440 174.900 -0.104 0.000 1.364 160 G CA -0.047 45.019 45.100 -0.057 0.000 0.866 160 G HN 0.338 nan 8.290 nan 0.000 0.555 161 S N -1.272 114.349 115.700 -0.131 0.000 2.638 161 S HA 0.948 5.089 4.470 -0.549 0.000 0.274 161 S C -0.050 174.452 174.600 -0.163 0.000 1.157 161 S CA 0.217 58.289 58.200 -0.213 0.000 0.826 161 S CB 1.881 64.819 63.200 -0.436 0.000 1.139 161 S HN 2.261 nan 8.310 nan 0.000 0.474 162 A N 0.834 123.536 122.820 -0.196 0.000 2.414 162 A HA 0.843 4.833 4.320 -0.549 0.000 0.306 162 A C -1.675 175.763 177.584 -0.245 0.000 1.054 162 A CA -0.583 51.386 52.037 -0.112 0.000 0.724 162 A CB 0.606 19.568 19.000 -0.064 0.000 1.267 162 A HN 0.573 nan 8.150 nan 0.000 0.418 163 F N 1.739 121.702 119.950 0.022 0.000 2.404 163 F HA 0.569 4.695 4.527 -0.669 0.000 0.354 163 F C 0.214 176.074 175.800 0.100 0.000 1.122 163 F CA -0.166 57.885 58.000 0.085 0.000 1.080 163 F CB 1.364 40.443 39.000 0.132 0.000 1.131 163 F HN 0.305 nan 8.300 nan 0.000 0.471 164 I N 4.799 125.556 120.570 0.311 0.000 2.433 164 I HA 0.395 4.236 4.170 -0.549 0.000 0.292 164 I C -0.514 175.814 176.117 0.352 0.000 1.001 164 I CA -0.736 60.676 61.300 0.187 0.000 1.119 164 I CB 2.120 40.099 38.000 -0.035 0.000 1.289 164 I HN 0.453 nan 8.210 nan 0.000 0.438 165 I N 5.500 126.183 120.570 0.190 0.000 2.353 165 I HA 0.268 4.109 4.170 -0.549 0.000 0.293 165 I C 0.257 176.433 176.117 0.098 0.000 0.992 165 I CA -0.442 60.966 61.300 0.180 0.000 1.268 165 I CB 0.759 38.785 38.000 0.043 0.000 1.387 165 I HN 0.491 nan 8.210 nan 0.000 0.478 166 H N 4.509 123.722 119.070 0.238 0.000 2.500 166 H HA 0.128 4.347 4.556 -0.562 0.000 0.351 166 H C 0.566 175.978 175.328 0.140 0.000 1.281 166 H CA -0.266 55.911 56.048 0.215 0.000 1.368 166 H CB 1.392 31.316 29.762 0.270 0.000 1.616 166 H HN 0.664 nan 8.280 nan 0.000 0.591 167 E N 0.369 120.749 120.200 0.299 0.000 2.435 167 E HA -0.054 3.967 4.350 -0.549 0.000 0.195 167 E C 0.376 177.055 176.600 0.131 0.000 1.029 167 E CA 0.372 56.874 56.400 0.170 0.000 0.865 167 E CB 0.777 30.560 29.700 0.139 0.000 0.833 167 E HN 0.563 nan 8.360 nan 0.000 0.510 168 Q N -0.053 119.835 119.800 0.147 0.000 2.630 168 Q HA 0.528 4.539 4.340 -0.549 0.000 0.295 168 Q C -1.685 174.369 176.000 0.090 0.000 0.944 168 Q CA -0.623 55.234 55.803 0.090 0.000 0.766 168 Q CB 1.509 30.282 28.738 0.058 0.000 1.471 168 Q HN 0.065 nan 8.270 nan 0.000 0.416 169 A N 1.688 124.539 122.820 0.051 0.000 2.425 169 A HA 0.244 4.235 4.320 -0.549 0.000 0.249 169 A C -0.228 177.371 177.584 0.027 0.000 1.084 169 A CA -0.053 52.007 52.037 0.040 0.000 0.781 169 A CB 0.345 19.337 19.000 -0.013 0.000 1.019 169 A HN 0.689 nan 8.150 nan 0.000 0.490 170 D N 0.877 121.323 120.400 0.076 0.000 2.424 170 D HA 0.101 4.412 4.640 -0.549 0.000 0.244 170 D C 0.399 176.643 176.300 -0.093 0.000 1.134 170 D CA 0.082 54.155 54.000 0.121 0.000 0.881 170 D CB 0.947 41.995 40.800 0.413 0.000 1.191 170 D HN 0.546 nan 8.370 nan 0.000 0.445 171 D N 2.548 122.941 120.400 -0.013 0.000 2.340 171 D HA -0.097 4.214 4.640 -0.549 0.000 0.220 171 D C 0.314 176.673 176.300 0.097 0.000 1.039 171 D CA -0.051 53.914 54.000 -0.058 0.000 0.866 171 D CB -0.789 40.013 40.800 0.003 0.000 0.913 171 D HN 0.644 nan 8.370 nan 0.000 0.523 172 Y N -1.275 119.158 120.300 0.222 0.000 4.177 172 Y HA -0.305 3.911 4.550 -0.557 0.000 0.227 172 Y C 0.695 176.663 175.900 0.114 0.000 1.154 172 Y CA 0.168 58.373 58.100 0.176 0.000 1.887 172 Y CB -1.471 37.125 38.460 0.227 0.000 1.594 172 Y HN 0.272 nan 8.280 nan 0.000 0.668 173 L N -1.747 119.671 121.223 0.324 0.000 1.998 173 L HA 0.230 4.241 4.340 -0.549 0.000 0.194 173 L C 0.762 177.727 176.870 0.158 0.000 1.198 173 L CA 0.920 55.877 54.840 0.194 0.000 1.134 173 L CB 0.485 42.623 42.059 0.132 0.000 2.366 173 L HN -0.031 nan 8.230 nan 0.000 0.504 174 T N 2.813 117.435 114.554 0.114 0.000 2.916 174 T HA 0.186 4.207 4.350 -0.549 0.000 0.303 174 T C -0.095 174.607 174.700 0.003 0.000 1.025 174 T CA -0.124 61.996 62.100 0.034 0.000 1.142 174 T CB 0.004 68.863 68.868 -0.014 0.000 0.947 174 T HN 0.224 nan 8.240 nan 0.000 0.544 175 N N 3.839 122.538 118.700 -0.002 0.000 2.515 175 N HA 0.216 4.627 4.740 -0.549 0.000 0.279 175 N C -1.243 174.223 175.510 -0.072 0.000 1.164 175 N CA -1.410 51.628 53.050 -0.020 0.000 0.982 175 N CB 1.279 39.775 38.487 0.015 0.000 1.170 175 N HN 0.456 nan 8.380 nan 0.000 0.474 176 P HA 0.040 nan 4.420 nan 0.000 0.234 176 P C 0.561 177.689 177.300 -0.287 0.000 1.175 176 P CA 0.596 63.630 63.100 -0.109 0.000 0.801 176 P CB 0.439 32.058 31.700 -0.135 0.000 0.891 177 S N -2.117 113.304 115.700 -0.464 0.000 2.701 177 S HA 0.459 4.600 4.470 -0.549 0.000 0.242 177 S C 1.268 175.380 174.600 -0.814 0.000 1.025 177 S CA 0.305 58.091 58.200 -0.691 0.000 1.016 177 S CB -0.516 62.419 63.200 -0.442 0.000 0.977 177 S HN 0.260 nan 8.310 nan 0.000 0.546 178 G N 2.451 110.800 108.800 -0.753 0.000 2.198 178 G HA2 -0.327 3.304 3.960 -0.549 0.000 0.257 178 G HA3 -0.327 3.304 3.960 -0.549 0.000 0.257 178 G C 0.300 175.113 174.900 -0.143 0.000 1.042 178 G CA 0.047 44.956 45.100 -0.319 0.000 0.791 178 G HN 0.865 nan 8.290 nan 0.000 0.502 179 N N -1.279 117.327 118.700 -0.157 0.000 2.708 179 N HA -0.212 4.199 4.740 -0.549 0.000 0.249 179 N C 1.328 176.783 175.510 -0.090 0.000 1.097 179 N CA 1.448 54.443 53.050 -0.093 0.000 0.710 179 N CB -1.242 37.215 38.487 -0.050 0.000 1.032 179 N HN 0.724 nan 8.380 nan 0.000 0.551 180 S N -0.982 114.614 115.700 -0.174 0.000 2.561 180 S HA 0.322 4.463 4.470 -0.549 0.000 0.225 180 S C 1.378 175.920 174.600 -0.096 0.000 0.977 180 S CA 0.691 58.781 58.200 -0.184 0.000 0.926 180 S CB 0.022 62.991 63.200 -0.385 0.000 0.769 180 S HN 1.062 nan 8.310 nan 0.000 0.533 181 G N 1.384 110.156 108.800 -0.046 0.000 2.568 181 G HA2 0.027 3.658 3.960 -0.549 0.000 0.222 181 G HA3 0.027 3.658 3.960 -0.549 0.000 0.222 181 G C -0.098 174.950 174.900 0.247 0.000 1.321 181 G CA -0.671 44.479 45.100 0.084 0.000 0.893 181 G HN 0.907 nan 8.290 nan 0.000 0.569 182 A N 0.143 123.096 122.820 0.222 0.000 2.540 182 A HA 0.519 4.510 4.320 -0.549 0.000 0.239 182 A C 1.102 178.876 177.584 0.316 0.000 1.061 182 A CA 0.900 53.073 52.037 0.226 0.000 0.758 182 A CB -0.041 19.033 19.000 0.123 0.000 0.991 182 A HN 0.851 nan 8.150 nan 0.000 0.502 183 R N 1.627 122.228 120.500 0.167 0.000 2.446 183 R HA 0.137 4.148 4.340 -0.549 0.000 0.325 183 R C 0.593 176.995 176.300 0.171 0.000 0.997 183 R CA 0.643 56.748 56.100 0.008 0.000 1.010 183 R CB -0.249 30.072 30.300 0.034 0.000 0.946 183 R HN 0.799 nan 8.270 nan 0.000 0.422 184 I N -1.196 119.458 120.570 0.140 0.000 4.288 184 I HA 0.236 4.077 4.170 -0.549 0.000 0.331 184 I C -0.303 175.954 176.117 0.233 0.000 1.322 184 I CA -0.280 61.135 61.300 0.191 0.000 1.149 184 I CB 1.008 39.080 38.000 0.120 0.000 1.112 184 I HN 0.077 nan 8.210 nan 0.000 0.403 185 V N 1.311 121.288 119.914 0.106 0.000 2.777 185 V HA 0.430 4.221 4.120 -0.549 0.000 0.306 185 V C -1.269 174.652 176.094 -0.289 0.000 1.112 185 V CA -0.707 61.569 62.300 -0.041 0.000 0.917 185 V CB 2.005 33.816 31.823 -0.021 0.000 1.018 185 V HN 0.377 nan 8.190 nan 0.000 0.426 186 c N 3.283 121.549 118.600 -0.556 0.000 2.783 186 c HA 0.950 5.190 4.570 -0.549 0.000 0.312 186 c C 0.202 174.100 174.090 -0.319 0.000 1.182 186 c CA 0.180 56.123 56.329 -0.642 0.000 1.432 186 c CB 0.944 42.515 42.510 -1.564 0.000 1.933 186 c HN 1.246 nan 8.230 nan 0.000 0.473 187 G N 3.240 111.977 108.800 -0.105 0.000 2.707 187 G HA2 0.726 4.357 3.960 -0.549 0.000 0.299 187 G HA3 0.726 4.357 3.960 -0.549 0.000 0.299 187 G C -0.860 174.097 174.900 0.094 0.000 1.442 187 G CA 0.054 45.156 45.100 0.002 0.000 1.009 187 G HN 1.426 nan 8.290 nan 0.000 0.515 188 A N 2.121 124.972 122.820 0.051 0.000 2.289 188 A HA 0.642 4.633 4.320 -0.549 0.000 0.298 188 A C -0.432 177.216 177.584 0.105 0.000 1.208 188 A CA -0.534 51.540 52.037 0.062 0.000 0.845 188 A CB 1.102 20.116 19.000 0.024 0.000 1.125 188 A HN 1.076 nan 8.150 nan 0.000 0.517 189 L N 4.355 125.653 121.223 0.124 0.000 2.259 189 L HA 0.451 4.462 4.340 -0.549 0.000 0.288 189 L C -0.145 176.749 176.870 0.040 0.000 1.051 189 L CA 0.103 55.012 54.840 0.114 0.000 0.824 189 L CB 0.059 42.218 42.059 0.168 0.000 1.206 189 L HN 0.811 nan 8.230 nan 0.000 0.429 190 L N 3.897 125.148 121.223 0.048 0.000 2.665 190 L HA 0.889 4.900 4.340 -0.549 0.000 0.201 190 L C 0.586 177.473 176.870 0.029 0.000 1.805 190 L CA -0.043 54.816 54.840 0.032 0.000 3.015 190 L CB 1.351 43.435 42.059 0.042 0.000 2.866 190 L HN 0.695 nan 8.230 nan 0.000 0.765 191 G N 0.000 108.823 108.800 0.039 0.000 5.446 191 G HA2 0.000 3.631 3.960 -0.549 0.000 0.244 191 G HA3 0.000 3.631 3.960 -0.549 0.000 0.244 191 G CA 0.000 45.125 45.100 0.041 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925