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 1sn8_1_A DATA FIRST_RESID 39 DATA SEQUENCE ANIYKGKITR IEPSLEAAFV DYGAERHGFL PLKEIAREYF PANYSAHGRP DATA SEQUENCE NIKDVLREGQ EVIVQIDKEE RGNKGAALTT FISLAGS 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.537 177.584 -0.078 0.000 1.274 39 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 39 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 40 N N 1.756 120.392 118.700 -0.106 0.000 2.733 40 N HA 0.507 5.247 4.740 0.000 0.000 0.271 40 N C -1.339 174.071 175.510 -0.166 0.000 1.720 40 N CA 0.025 53.032 53.050 -0.071 0.000 0.803 40 N CB 0.262 38.777 38.487 0.046 0.000 1.208 40 N HN 0.784 nan 8.380 nan 0.000 0.498 41 I N 1.080 121.341 120.570 -0.514 0.000 2.722 41 I HA 0.467 4.637 4.170 0.000 0.000 0.292 41 I C -1.814 173.896 176.117 -0.677 0.000 1.267 41 I CA -0.671 60.405 61.300 -0.374 0.000 1.036 41 I CB 1.347 39.244 38.000 -0.171 0.000 1.281 41 I HN 0.086 nan 8.210 nan 0.000 0.423 42 Y N 4.357 124.680 120.300 0.038 0.000 2.571 42 Y HA 0.448 4.998 4.550 0.000 0.000 0.341 42 Y C -0.805 175.125 175.900 0.050 0.000 1.076 42 Y CA -1.037 57.105 58.100 0.070 0.000 1.029 42 Y CB 1.658 40.206 38.460 0.146 0.000 1.308 42 Y HN 0.249 nan 8.280 nan 0.000 0.461 43 K N 1.381 121.905 120.400 0.207 0.000 2.267 43 K HA 0.518 4.838 4.320 0.000 0.000 0.282 43 K C 0.002 176.683 176.600 0.135 0.000 1.078 43 K CA -0.399 55.965 56.287 0.128 0.000 0.903 43 K CB 0.828 33.380 32.500 0.088 0.000 1.111 43 K HN 0.860 nan 8.250 nan 0.000 0.475 44 G N 2.712 111.565 108.800 0.087 0.000 2.332 44 G HA2 0.202 4.162 3.960 0.000 0.000 0.310 44 G HA3 0.202 4.162 3.960 0.000 0.000 0.310 44 G C -0.978 173.918 174.900 -0.006 0.000 1.123 44 G CA -0.500 44.635 45.100 0.058 0.000 0.873 44 G HN 0.456 nan 8.290 nan 0.000 0.460 45 K N 2.765 123.151 120.400 -0.023 0.000 2.211 45 K HA 0.334 4.654 4.320 0.000 0.000 0.275 45 K C 0.157 176.713 176.600 -0.073 0.000 1.024 45 K CA -0.877 55.382 56.287 -0.046 0.000 0.887 45 K CB 0.697 33.170 32.500 -0.045 0.000 1.084 45 K HN 0.183 nan 8.250 nan 0.000 0.463 46 I N 5.228 125.759 120.570 -0.066 0.000 2.587 46 I HA -0.051 4.119 4.170 0.000 0.000 0.284 46 I C 1.487 177.581 176.117 -0.039 0.000 1.134 46 I CA 0.478 61.742 61.300 -0.060 0.000 1.410 46 I CB 0.384 38.344 38.000 -0.066 0.000 1.392 46 I HN 0.889 nan 8.210 nan 0.000 0.545 47 T N 3.638 118.180 114.554 -0.020 0.000 3.038 47 T HA 0.169 4.519 4.350 0.000 0.000 0.244 47 T C 0.829 175.573 174.700 0.073 0.000 1.016 47 T CA -0.211 61.892 62.100 0.005 0.000 1.098 47 T CB 0.513 69.354 68.868 -0.045 0.000 0.954 47 T HN 0.539 nan 8.240 nan 0.000 0.469 48 R N 0.241 120.830 120.500 0.149 0.000 2.522 48 R HA 0.621 4.961 4.340 0.000 0.000 0.283 48 R C -1.950 174.470 176.300 0.200 0.000 1.074 48 R CA -0.744 55.462 56.100 0.177 0.000 0.925 48 R CB 1.302 31.725 30.300 0.204 0.000 1.205 48 R HN 0.263 nan 8.270 nan 0.000 0.436 49 I N 3.270 123.902 120.570 0.103 0.000 2.353 49 I HA 0.293 4.463 4.170 0.000 0.000 0.293 49 I C -0.126 176.034 176.117 0.071 0.000 0.992 49 I CA -0.611 60.716 61.300 0.045 0.000 1.268 49 I CB 1.780 39.776 38.000 -0.008 0.000 1.387 49 I HN 0.463 nan 8.210 nan 0.000 0.478 50 E N 7.817 128.045 120.200 0.047 0.000 2.346 50 E HA 0.245 4.595 4.350 0.000 0.000 0.239 50 E C -1.983 174.624 176.600 0.013 0.000 0.943 50 E CA -1.828 54.614 56.400 0.069 0.000 0.751 50 E CB 1.418 31.203 29.700 0.140 0.000 1.241 50 E HN 0.301 nan 8.360 nan 0.000 0.423 51 P HA -0.172 nan 4.420 nan 0.000 0.216 51 P C 1.389 178.686 177.300 -0.005 0.000 1.150 51 P CA 1.245 64.335 63.100 -0.016 0.000 0.837 51 P CB 0.294 31.986 31.700 -0.014 0.000 0.786 52 S N -1.310 114.401 115.700 0.017 0.000 2.489 52 S HA 0.014 4.484 4.470 0.000 0.000 0.228 52 S C 1.650 176.270 174.600 0.033 0.000 0.995 52 S CA 0.587 58.800 58.200 0.023 0.000 0.934 52 S CB -1.230 61.987 63.200 0.030 0.000 0.771 52 S HN 0.096 nan 8.310 nan 0.000 0.522 53 L N 0.728 121.978 121.223 0.045 0.000 2.607 53 L HA 0.301 4.641 4.340 0.000 0.000 0.228 53 L C 0.048 176.931 176.870 0.022 0.000 1.123 53 L CA 0.002 54.883 54.840 0.068 0.000 0.890 53 L CB -0.672 41.475 42.059 0.148 0.000 1.103 53 L HN 0.279 nan 8.230 nan 0.000 0.468 54 E N 0.462 120.649 120.200 -0.022 0.000 2.210 54 E HA -0.192 4.158 4.350 0.000 0.000 0.201 54 E C -0.001 176.513 176.600 -0.144 0.000 1.339 54 E CA 0.291 56.652 56.400 -0.065 0.000 0.699 54 E CB -1.182 28.496 29.700 -0.036 0.000 1.126 54 E HN 0.530 nan 8.360 nan 0.000 0.355 55 A N -0.283 122.409 122.820 -0.213 0.000 2.601 55 A HA 0.878 5.198 4.320 0.000 0.000 0.291 55 A C -1.490 175.836 177.584 -0.429 0.000 1.075 55 A CA -0.101 51.654 52.037 -0.470 0.000 0.671 55 A CB 1.776 20.243 19.000 -0.889 0.000 1.277 55 A HN 0.625 nan 8.150 nan 0.000 0.417 56 A N -0.046 122.440 122.820 -0.557 0.000 2.475 56 A HA 0.828 5.148 4.320 0.000 0.000 0.301 56 A C -1.167 176.184 177.584 -0.388 0.000 1.059 56 A CA -0.503 51.337 52.037 -0.329 0.000 0.710 56 A CB 0.647 19.528 19.000 -0.198 0.000 1.288 56 A HN 0.920 nan 8.150 nan 0.000 0.408 57 F N 0.660 120.608 119.950 -0.003 0.000 2.389 57 F HA 0.523 5.050 4.527 0.000 0.000 0.337 57 F C 0.336 176.123 175.800 -0.021 0.000 1.112 57 F CA 0.042 58.095 58.000 0.089 0.000 1.192 57 F CB 1.681 40.798 39.000 0.195 0.000 1.185 57 F HN 0.231 nan 8.300 nan 0.000 0.552 58 V N 1.969 121.979 119.914 0.159 0.000 2.577 58 V HA 0.187 4.307 4.120 0.000 0.000 0.303 58 V C -0.913 175.141 176.094 -0.067 0.000 1.042 58 V CA -0.960 61.346 62.300 0.010 0.000 0.872 58 V CB 1.791 33.625 31.823 0.018 0.000 0.998 58 V HN 0.582 nan 8.190 nan 0.000 0.423 59 D N 3.697 123.921 120.400 -0.293 0.000 2.352 59 D HA 0.157 4.797 4.640 0.000 0.000 0.245 59 D C 0.234 176.498 176.300 -0.060 0.000 1.224 59 D CA -0.222 53.594 54.000 -0.306 0.000 0.879 59 D CB 0.765 41.343 40.800 -0.371 0.000 1.057 59 D HN 0.651 nan 8.370 nan 0.000 0.491 60 Y N 2.036 122.278 120.300 -0.096 0.000 2.571 60 Y HA 0.469 5.019 4.550 0.000 0.000 0.275 60 Y C 1.342 177.200 175.900 -0.069 0.000 1.179 60 Y CA -0.337 57.706 58.100 -0.094 0.000 1.242 60 Y CB 0.262 38.597 38.460 -0.207 0.000 1.126 60 Y HN 0.368 nan 8.280 nan 0.000 0.524 61 G N -0.086 108.550 108.800 -0.274 0.000 2.194 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.236 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.236 61 G C 0.417 175.142 174.900 -0.291 0.000 0.987 61 G CA -0.230 44.760 45.100 -0.183 0.000 0.635 61 G HN 0.942 nan 8.290 nan 0.000 0.520 62 A N -0.116 122.326 122.820 -0.631 0.000 2.271 62 A HA 0.786 5.106 4.320 0.000 0.000 0.288 62 A C 1.113 178.544 177.584 -0.255 0.000 1.094 62 A CA 1.001 52.768 52.037 -0.450 0.000 0.828 62 A CB 0.727 19.354 19.000 -0.622 0.000 1.091 62 A HN 0.354 nan 8.150 nan 0.000 0.493 63 E N 0.123 120.238 120.200 -0.143 0.000 2.085 63 E HA -0.146 4.204 4.350 0.000 0.000 0.194 63 E C 1.031 177.574 176.600 -0.094 0.000 0.994 63 E CA 1.403 57.748 56.400 -0.091 0.000 0.801 63 E CB 0.036 29.695 29.700 -0.069 0.000 0.743 63 E HN 0.544 nan 8.360 nan 0.000 0.453 64 R N 0.157 120.608 120.500 -0.082 0.000 2.265 64 R HA 0.170 4.510 4.340 0.000 0.000 0.319 64 R C -0.795 175.558 176.300 0.088 0.000 1.006 64 R CA -0.329 55.746 56.100 -0.042 0.000 0.880 64 R CB 0.446 30.747 30.300 0.001 0.000 1.077 64 R HN 0.279 nan 8.270 nan 0.000 0.454 65 H N 1.520 120.617 119.070 0.044 0.000 2.790 65 H HA 0.095 4.651 4.556 0.000 0.000 0.358 65 H C 0.782 176.313 175.328 0.338 0.000 1.103 65 H CA -0.128 56.016 56.048 0.159 0.000 1.426 65 H CB 1.070 30.944 29.762 0.187 0.000 1.424 65 H HN 0.784 nan 8.280 nan 0.000 0.599 66 G N 1.218 110.355 108.800 0.562 0.000 2.557 66 G HA2 0.297 4.257 3.960 0.000 0.000 0.292 66 G HA3 0.297 4.257 3.960 0.000 0.000 0.292 66 G C -1.386 173.717 174.900 0.337 0.000 1.237 66 G CA -0.353 44.987 45.100 0.400 0.000 0.978 66 G HN 0.447 nan 8.290 nan 0.000 0.498 67 F N -0.140 119.802 119.950 -0.014 0.000 2.518 67 F HA 0.598 5.125 4.527 0.000 0.000 0.323 67 F C -1.064 174.644 175.800 -0.153 0.000 1.129 67 F CA -1.296 56.598 58.000 -0.176 0.000 0.920 67 F CB 2.176 41.057 39.000 -0.198 0.000 1.160 67 F HN 0.301 nan 8.300 nan 0.000 0.440 68 L N 9.129 129.992 121.223 -0.600 0.000 2.353 68 L HA 0.649 4.989 4.340 0.000 0.000 0.270 68 L C -2.725 173.799 176.870 -0.577 0.000 1.003 68 L CA -2.280 52.296 54.840 -0.440 0.000 0.862 68 L CB 1.038 42.913 42.059 -0.308 0.000 1.221 68 L HN 0.316 nan 8.230 nan 0.000 0.430 69 P HA 0.110 nan 4.420 nan 0.000 0.275 69 P C 0.684 177.887 177.300 -0.162 0.000 1.228 69 P CA -0.478 62.440 63.100 -0.304 0.000 0.786 69 P CB 0.838 32.470 31.700 -0.113 0.000 0.927 70 L N 3.958 125.107 121.223 -0.123 0.000 2.081 70 L HA -0.224 4.116 4.340 0.000 0.000 0.212 70 L C 1.947 178.867 176.870 0.082 0.000 1.080 70 L CA 2.036 56.855 54.840 -0.036 0.000 0.754 70 L CB -1.141 40.901 42.059 -0.028 0.000 0.893 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 K N -1.637 118.812 120.400 0.082 0.000 2.362 71 K HA -0.087 4.233 4.320 0.000 0.000 0.200 71 K C 0.947 177.699 176.600 0.255 0.000 1.046 71 K CA 1.203 57.580 56.287 0.150 0.000 0.952 71 K CB -0.236 32.324 32.500 0.100 0.000 0.753 71 K HN 0.294 nan 8.250 nan 0.000 0.466 72 E N 0.971 121.278 120.200 0.178 0.000 2.451 72 E HA 0.197 4.547 4.350 0.000 0.000 0.194 72 E C -0.214 176.348 176.600 -0.062 0.000 1.027 72 E CA 0.002 56.527 56.400 0.208 0.000 0.914 72 E CB 0.258 30.008 29.700 0.084 0.000 1.054 72 E HN 0.405 nan 8.360 nan 0.000 0.461 73 I N 1.402 121.981 120.570 0.016 0.000 2.330 73 I HA 0.282 4.452 4.170 0.000 0.000 0.289 73 I C 0.356 176.541 176.117 0.113 0.000 1.001 73 I CA -0.841 60.450 61.300 -0.015 0.000 1.193 73 I CB 1.474 39.523 38.000 0.081 0.000 1.345 73 I HN -0.135 nan 8.210 nan 0.000 0.461 74 A N 6.678 129.418 122.820 -0.133 0.000 2.445 74 A HA 0.290 4.610 4.320 0.000 0.000 0.242 74 A C 1.297 178.980 177.584 0.165 0.000 1.075 74 A CA -0.301 51.705 52.037 -0.052 0.000 0.777 74 A CB 0.393 19.290 19.000 -0.172 0.000 1.013 74 A HN 0.738 nan 8.150 nan 0.000 0.493 75 R N 0.880 121.355 120.500 -0.042 0.000 2.241 75 R HA -0.108 4.232 4.340 0.000 0.000 0.224 75 R C 1.492 177.763 176.300 -0.050 0.000 1.101 75 R CA 1.316 57.248 56.100 -0.280 0.000 0.995 75 R CB -0.234 29.856 30.300 -0.350 0.000 0.870 75 R HN 0.919 nan 8.270 nan 0.000 0.463 76 E N -0.191 119.952 120.200 -0.095 0.000 2.265 76 E HA -0.192 4.158 4.350 0.000 0.000 0.196 76 E C 1.138 177.606 176.600 -0.220 0.000 0.996 76 E CA 1.090 57.367 56.400 -0.204 0.000 0.832 76 E CB -0.477 29.026 29.700 -0.330 0.000 0.756 76 E HN 0.426 nan 8.360 nan 0.000 0.491 77 Y N 0.020 120.417 120.300 0.161 0.000 2.544 77 Y HA 0.119 4.669 4.550 0.000 0.000 0.286 77 Y C 0.653 176.676 175.900 0.205 0.000 1.141 77 Y CA -0.218 57.972 58.100 0.149 0.000 1.299 77 Y CB -0.134 38.377 38.460 0.085 0.000 1.030 77 Y HN -0.155 nan 8.280 nan 0.000 0.543 78 F N 2.938 122.950 119.950 0.104 0.000 2.467 78 F HA 0.187 4.714 4.527 0.000 0.000 0.362 78 F C -1.090 174.716 175.800 0.010 0.000 1.090 78 F CA -3.354 54.703 58.000 0.096 0.000 1.202 78 F CB 0.445 39.499 39.000 0.090 0.000 1.113 78 F HN -0.057 nan 8.300 nan 0.000 0.541 79 P HA 0.066 nan 4.420 nan 0.000 0.229 79 P C -0.286 176.990 177.300 -0.040 0.000 1.160 79 P CA 0.742 63.871 63.100 0.049 0.000 0.777 79 P CB 0.456 32.189 31.700 0.055 0.000 0.814 80 A N -0.331 122.379 122.820 -0.182 0.000 2.587 80 A HA 0.544 4.864 4.320 0.000 0.000 0.293 80 A C -1.118 176.120 177.584 -0.577 0.000 1.087 80 A CA -0.736 51.076 52.037 -0.375 0.000 0.692 80 A CB 0.588 19.327 19.000 -0.435 0.000 1.291 80 A HN -0.139 nan 8.150 nan 0.000 0.407 81 N N 1.072 119.548 118.700 -0.374 0.000 2.420 81 N HA 0.484 5.224 4.740 0.000 0.000 0.262 81 N C -0.926 174.424 175.510 -0.268 0.000 1.144 81 N CA 0.411 53.301 53.050 -0.267 0.000 0.952 81 N CB 0.121 38.532 38.487 -0.127 0.000 1.081 81 N HN 0.544 nan 8.380 nan 0.000 0.480 82 Y N -0.168 120.183 120.300 0.084 0.000 2.518 82 Y HA 0.397 4.947 4.550 0.000 0.000 0.332 82 Y C 1.277 177.213 175.900 0.059 0.000 1.276 82 Y CA -1.207 56.948 58.100 0.092 0.000 1.418 82 Y CB 0.248 38.798 38.460 0.150 0.000 1.527 82 Y HN 0.329 nan 8.280 nan 0.000 0.549 83 S N 0.042 115.901 115.700 0.265 0.000 2.573 83 S HA 0.234 4.704 4.470 0.000 0.000 0.277 83 S C 1.191 175.862 174.600 0.119 0.000 1.346 83 S CA -0.022 58.280 58.200 0.170 0.000 1.034 83 S CB 0.462 63.766 63.200 0.173 0.000 0.879 83 S HN 0.783 nan 8.310 nan 0.000 0.528 84 A N 3.972 126.836 122.820 0.072 0.000 2.076 84 A HA -0.023 4.297 4.320 0.000 0.000 0.220 84 A C 0.911 178.380 177.584 -0.190 0.000 1.160 84 A CA 1.141 53.142 52.037 -0.060 0.000 0.653 84 A CB -0.602 18.335 19.000 -0.104 0.000 0.801 84 A HN 0.900 nan 8.150 nan 0.000 0.455 85 H N -1.260 117.835 119.070 0.042 0.000 2.492 85 H HA 0.479 5.035 4.556 0.000 0.000 0.345 85 H C 0.890 176.242 175.328 0.039 0.000 1.136 85 H CA 0.262 56.330 56.048 0.034 0.000 1.202 85 H CB 1.123 30.901 29.762 0.026 0.000 1.524 85 H HN 0.598 nan 8.280 nan 0.000 0.506 86 G N 2.279 111.157 108.800 0.131 0.000 2.681 86 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 86 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 86 G C -0.905 174.036 174.900 0.069 0.000 1.353 86 G CA -0.800 44.353 45.100 0.088 0.000 0.872 86 G HN 0.682 nan 8.290 nan 0.000 0.557 87 R N 0.164 120.690 120.500 0.043 0.000 2.651 87 R HA 0.604 4.944 4.340 0.000 0.000 0.278 87 R C -2.486 173.789 176.300 -0.042 0.000 1.010 87 R CA -1.516 54.608 56.100 0.040 0.000 0.896 87 R CB 2.555 32.880 30.300 0.042 0.000 1.211 87 R HN 0.600 nan 8.270 nan 0.000 0.456 88 P HA -0.019 nan 4.420 nan 0.000 0.274 88 P C -0.817 176.366 177.300 -0.195 0.000 1.246 88 P CA -0.512 62.404 63.100 -0.308 0.000 0.795 88 P CB 0.539 31.841 31.700 -0.663 0.000 1.006 89 N N 1.128 119.711 118.700 -0.195 0.000 2.447 89 N HA -0.041 4.699 4.740 0.000 0.000 0.263 89 N C 1.279 176.688 175.510 -0.168 0.000 1.226 89 N CA 0.137 53.103 53.050 -0.141 0.000 0.906 89 N CB 0.067 38.489 38.487 -0.108 0.000 1.060 89 N HN 0.432 nan 8.380 nan 0.000 0.468 90 I N 3.998 124.481 120.570 -0.144 0.000 2.423 90 I HA -0.268 3.902 4.170 0.000 0.000 0.254 90 I C 1.738 177.767 176.117 -0.147 0.000 1.151 90 I CA 1.353 62.551 61.300 -0.170 0.000 1.421 90 I CB 0.158 38.068 38.000 -0.151 0.000 1.079 90 I HN 0.557 nan 8.210 nan 0.000 0.431 91 K N 0.187 120.524 120.400 -0.104 0.000 2.283 91 K HA -0.133 4.187 4.320 0.000 0.000 0.202 91 K C 0.883 177.441 176.600 -0.070 0.000 1.048 91 K CA 1.092 57.335 56.287 -0.074 0.000 0.948 91 K CB -0.047 32.424 32.500 -0.048 0.000 0.742 91 K HN 0.399 nan 8.250 nan 0.000 0.458 92 D N -0.078 120.267 120.400 -0.092 0.000 2.339 92 D HA -0.012 4.628 4.640 0.000 0.000 0.217 92 D C 1.284 177.556 176.300 -0.046 0.000 1.050 92 D CA 0.393 54.361 54.000 -0.053 0.000 0.856 92 D CB 0.664 41.416 40.800 -0.080 0.000 0.922 92 D HN -0.036 nan 8.370 nan 0.000 0.518 93 V N -0.259 119.561 119.914 -0.157 0.000 2.854 93 V HA 0.173 4.293 4.120 0.000 0.000 0.236 93 V C 0.954 176.950 176.094 -0.163 0.000 1.157 93 V CA 0.428 62.567 62.300 -0.268 0.000 1.187 93 V CB 0.676 32.147 31.823 -0.586 0.000 0.949 93 V HN 0.012 nan 8.190 nan 0.000 0.488 94 L N 0.207 121.344 121.223 -0.143 0.000 2.319 94 L HA 0.625 4.965 4.340 0.000 0.000 0.267 94 L C -0.381 176.450 176.870 -0.064 0.000 1.011 94 L CA -0.599 54.180 54.840 -0.102 0.000 0.818 94 L CB 1.976 43.955 42.059 -0.134 0.000 1.316 94 L HN 0.125 nan 8.230 nan 0.000 0.432 95 R N 0.255 120.729 120.500 -0.044 0.000 2.807 95 R HA 0.321 4.661 4.340 0.000 0.000 0.276 95 R C -0.984 175.300 176.300 -0.026 0.000 0.979 95 R CA -0.929 55.156 56.100 -0.027 0.000 0.928 95 R CB 2.448 32.742 30.300 -0.011 0.000 1.191 95 R HN 0.530 nan 8.270 nan 0.000 0.471 96 E N 0.316 120.507 120.200 -0.016 0.000 2.414 96 E HA 0.084 4.434 4.350 0.000 0.000 0.263 96 E C 0.637 177.230 176.600 -0.011 0.000 1.000 96 E CA 1.370 57.764 56.400 -0.010 0.000 0.914 96 E CB 0.419 30.119 29.700 0.001 0.000 0.948 96 E HN 0.750 nan 8.360 nan 0.000 0.444 97 G N 3.247 112.038 108.800 -0.015 0.000 2.284 97 G HA2 -0.385 3.575 3.960 0.000 0.000 0.247 97 G HA3 -0.385 3.575 3.960 0.000 0.000 0.247 97 G C 0.329 175.222 174.900 -0.012 0.000 1.012 97 G CA 0.442 45.534 45.100 -0.012 0.000 0.618 97 G HN 0.659 nan 8.290 nan 0.000 0.521 98 Q N 1.256 121.046 119.800 -0.015 0.000 2.349 98 Q HA 0.393 4.733 4.340 0.000 0.000 0.287 98 Q C -0.091 175.896 176.000 -0.022 0.000 1.044 98 Q CA 0.464 56.260 55.803 -0.011 0.000 0.918 98 Q CB 0.216 28.945 28.738 -0.016 0.000 1.242 98 Q HN 0.579 nan 8.270 nan 0.000 0.405 99 E N 2.035 122.235 120.200 -0.001 0.000 2.191 99 E HA 0.406 4.756 4.350 0.000 0.000 0.278 99 E C -1.025 175.569 176.600 -0.010 0.000 0.972 99 E CA -0.706 55.692 56.400 -0.004 0.000 0.804 99 E CB 1.714 31.429 29.700 0.025 0.000 1.110 99 E HN 0.503 nan 8.360 nan 0.000 0.394 100 V N 0.063 119.925 119.914 -0.087 0.000 3.001 100 V HA 0.578 4.698 4.120 0.000 0.000 0.314 100 V C -0.320 175.734 176.094 -0.065 0.000 1.099 100 V CA -1.083 61.095 62.300 -0.202 0.000 0.989 100 V CB 1.474 32.919 31.823 -0.630 0.000 1.040 100 V HN 0.541 nan 8.190 nan 0.000 0.434 101 I N 3.465 124.054 120.570 0.031 0.000 2.342 101 I HA 0.598 4.768 4.170 0.000 0.000 0.291 101 I C -0.013 176.111 176.117 0.012 0.000 1.010 101 I CA -0.498 60.842 61.300 0.066 0.000 1.308 101 I CB 1.505 39.575 38.000 0.117 0.000 1.400 101 I HN 0.754 nan 8.210 nan 0.000 0.488 102 V N 3.535 123.472 119.914 0.038 0.000 3.040 102 V HA 0.690 4.810 4.120 0.000 0.000 0.312 102 V C -0.812 175.338 176.094 0.093 0.000 1.115 102 V CA -0.703 61.606 62.300 0.015 0.000 0.998 102 V CB 1.752 33.547 31.823 -0.046 0.000 1.042 102 V HN 0.858 nan 8.190 nan 0.000 0.433 103 Q N 2.204 122.037 119.800 0.056 0.000 2.399 103 Q HA 0.725 5.065 4.340 0.000 0.000 0.276 103 Q C -1.144 174.868 176.000 0.020 0.000 1.098 103 Q CA -1.003 54.859 55.803 0.097 0.000 0.827 103 Q CB 2.729 31.509 28.738 0.070 0.000 1.386 103 Q HN 0.771 nan 8.270 nan 0.000 0.443 104 I N 2.516 123.108 120.570 0.036 0.000 2.452 104 I HA -0.013 4.157 4.170 0.000 0.000 0.287 104 I C 0.230 176.347 176.117 -0.001 0.000 1.079 104 I CA 0.125 61.392 61.300 -0.055 0.000 1.387 104 I CB 0.720 38.687 38.000 -0.054 0.000 1.404 104 I HN 0.843 nan 8.210 nan 0.000 0.522 105 D N 5.174 125.568 120.400 -0.010 0.000 2.149 105 D HA 0.047 4.687 4.640 0.000 0.000 0.206 105 D C 0.116 176.427 176.300 0.017 0.000 0.967 105 D CA 1.384 55.394 54.000 0.017 0.000 0.848 105 D CB 0.461 41.276 40.800 0.025 0.000 0.998 105 D HN 0.371 nan 8.370 nan 0.000 0.474 106 K N 0.672 121.078 120.400 0.010 0.000 2.426 106 K HA 0.295 4.615 4.320 0.000 0.000 0.254 106 K C -0.919 175.689 176.600 0.014 0.000 0.936 106 K CA -0.737 55.560 56.287 0.017 0.000 0.801 106 K CB 2.375 34.888 32.500 0.022 0.000 1.139 106 K HN -0.142 nan 8.250 nan 0.000 0.424 107 E N 2.176 122.389 120.200 0.023 0.000 2.437 107 E HA -0.072 4.278 4.350 0.000 0.000 0.263 107 E C -0.541 176.083 176.600 0.039 0.000 1.030 107 E CA 0.376 56.796 56.400 0.033 0.000 0.934 107 E CB 0.451 30.175 29.700 0.040 0.000 0.943 107 E HN 0.293 nan 8.360 nan 0.000 0.444 108 E N 2.150 122.385 120.200 0.059 0.000 2.708 108 E HA -0.150 4.200 4.350 0.000 0.000 0.260 108 E C -0.259 176.367 176.600 0.043 0.000 0.937 108 E CA 0.957 57.396 56.400 0.065 0.000 0.953 108 E CB 0.395 30.146 29.700 0.085 0.000 0.915 108 E HN 0.243 nan 8.360 nan 0.000 0.487 109 R N 2.539 123.058 120.500 0.032 0.000 2.515 109 R HA 0.352 4.692 4.340 0.000 0.000 0.278 109 R C 0.188 176.496 176.300 0.014 0.000 1.107 109 R CA 0.374 56.487 56.100 0.021 0.000 0.945 109 R CB 1.030 31.340 30.300 0.017 0.000 1.219 109 R HN 0.724 nan 8.270 nan 0.000 0.434 110 G N 3.413 112.219 108.800 0.010 0.000 2.596 110 G HA2 -0.403 3.557 3.960 0.000 0.000 0.304 110 G HA3 -0.403 3.557 3.960 0.000 0.000 0.304 110 G C 0.195 175.097 174.900 0.003 0.000 1.189 110 G CA 0.426 45.529 45.100 0.004 0.000 0.986 110 G HN 0.654 nan 8.290 nan 0.000 0.548 111 N N 1.684 120.384 118.700 -0.001 0.000 2.336 111 N HA 0.067 4.807 4.740 0.000 0.000 0.189 111 N C 0.599 176.112 175.510 0.004 0.000 1.113 111 N CA 0.572 53.620 53.050 -0.003 0.000 0.858 111 N CB 0.285 38.766 38.487 -0.011 0.000 0.970 111 N HN 0.523 nan 8.380 nan 0.000 0.471 112 K N 0.991 121.395 120.400 0.008 0.000 2.249 112 K HA 0.281 4.601 4.320 0.000 0.000 0.280 112 K C 0.789 177.418 176.600 0.048 0.000 1.033 112 K CA -0.371 55.924 56.287 0.013 0.000 0.946 112 K CB 1.226 33.724 32.500 -0.003 0.000 1.005 112 K HN -0.020 nan 8.250 nan 0.000 0.469 113 G N 1.005 109.856 108.800 0.085 0.000 2.667 113 G HA2 0.317 4.277 3.960 0.000 0.000 0.250 113 G HA3 0.317 4.277 3.960 0.000 0.000 0.250 113 G C -0.357 174.619 174.900 0.125 0.000 1.212 113 G CA -0.590 44.599 45.100 0.150 0.000 0.874 113 G HN 0.691 nan 8.290 nan 0.000 0.561 114 A N -0.198 122.713 122.820 0.151 0.000 2.498 114 A HA 0.547 4.867 4.320 0.000 0.000 0.239 114 A C 0.879 178.488 177.584 0.041 0.000 1.068 114 A CA 0.456 52.526 52.037 0.054 0.000 0.766 114 A CB 0.020 18.991 19.000 -0.047 0.000 1.003 114 A HN 1.791 nan 8.150 nan 0.000 0.497 115 A N 2.875 125.711 122.820 0.027 0.000 2.362 115 A HA 0.586 4.906 4.320 0.000 0.000 0.276 115 A C -0.028 177.541 177.584 -0.025 0.000 1.153 115 A CA -0.270 51.798 52.037 0.051 0.000 0.813 115 A CB -0.104 18.935 19.000 0.064 0.000 1.081 115 A HN 0.802 nan 8.150 nan 0.000 0.507 116 L N 1.458 122.651 121.223 -0.049 0.000 2.334 116 L HA 0.764 5.104 4.340 0.000 0.000 0.270 116 L C 0.469 177.301 176.870 -0.063 0.000 1.018 116 L CA -0.551 54.225 54.840 -0.107 0.000 0.811 116 L CB 2.236 44.193 42.059 -0.170 0.000 1.271 116 L HN 0.712 nan 8.230 nan 0.000 0.443 117 T N -1.703 112.822 114.554 -0.049 0.000 2.900 117 T HA 0.281 4.631 4.350 0.000 0.000 0.303 117 T C 0.506 175.161 174.700 -0.076 0.000 1.142 117 T CA -0.080 62.006 62.100 -0.024 0.000 1.007 117 T CB 1.576 70.503 68.868 0.098 0.000 1.156 117 T HN 0.788 nan 8.240 nan 0.000 0.490 118 T N 0.926 115.365 114.554 -0.193 0.000 3.107 118 T HA 0.287 4.637 4.350 0.000 0.000 0.249 118 T C 0.259 174.813 174.700 -0.244 0.000 1.096 118 T CA -0.003 61.963 62.100 -0.223 0.000 1.012 118 T CB -0.557 68.145 68.868 -0.276 0.000 0.977 118 T HN 0.395 nan 8.240 nan 0.000 0.527 119 F N 2.888 122.875 119.950 0.063 0.000 2.439 119 F HA 0.408 4.935 4.527 0.000 0.000 0.356 119 F C 0.364 176.186 175.800 0.037 0.000 1.161 119 F CA -2.026 56.004 58.000 0.051 0.000 1.151 119 F CB -0.003 39.018 39.000 0.034 0.000 1.222 119 F HN 0.071 nan 8.300 nan 0.000 0.558 120 I N 2.503 123.174 120.570 0.169 0.000 2.342 120 I HA 0.118 4.288 4.170 0.000 0.000 0.291 120 I C 0.405 176.578 176.117 0.094 0.000 1.010 120 I CA -0.542 60.819 61.300 0.102 0.000 1.308 120 I CB 0.908 38.948 38.000 0.067 0.000 1.400 120 I HN 0.352 nan 8.210 nan 0.000 0.488 121 S N 7.856 123.599 115.700 0.071 0.000 2.481 121 S HA 0.401 4.871 4.470 0.000 0.000 0.282 121 S C -0.002 174.618 174.600 0.034 0.000 1.243 121 S CA -0.285 57.945 58.200 0.049 0.000 1.078 121 S CB 0.099 63.322 63.200 0.039 0.000 0.916 121 S HN 0.342 nan 8.310 nan 0.000 0.495 122 L N 2.589 123.829 121.223 0.029 0.000 2.439 122 L HA 0.504 4.844 4.340 0.000 0.000 0.270 122 L C 0.236 177.114 176.870 0.014 0.000 0.972 122 L CA -0.964 53.888 54.840 0.019 0.000 0.836 122 L CB 1.602 43.673 42.059 0.020 0.000 1.255 122 L HN 0.680 nan 8.230 nan 0.000 0.404 123 A N 2.084 124.910 122.820 0.009 0.000 2.566 123 A HA 0.410 4.730 4.320 0.000 0.000 0.245 123 A C 1.294 178.881 177.584 0.005 0.000 1.056 123 A CA 1.036 53.077 52.037 0.006 0.000 0.757 123 A CB -0.242 18.761 19.000 0.004 0.000 0.979 123 A HN 1.287 nan 8.150 nan 0.000 0.508 124 G N 1.859 110.661 108.800 0.004 0.000 2.159 124 G HA2 -0.187 3.773 3.960 0.000 0.000 0.256 124 G HA3 -0.187 3.773 3.960 0.000 0.000 0.256 124 G C 0.576 175.478 174.900 0.003 0.000 0.977 124 G CA 0.998 46.099 45.100 0.002 0.000 0.652 124 G HN 2.085 nan 8.290 nan 0.000 0.531 125 S N 0.000 115.704 115.700 0.006 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.205 58.200 0.008 0.000 1.107 125 S CB 0.000 63.210 63.200 0.016 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517