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 1b7x_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRXX YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKI GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.321 61.300 0.035 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 5.128 125.070 119.914 0.047 0.000 2.435 17 V HA 0.467 4.587 4.120 0.001 0.000 0.290 17 V C 0.640 176.762 176.094 0.046 0.000 1.030 17 V CA -0.431 61.895 62.300 0.043 0.000 0.881 17 V CB 1.444 33.296 31.823 0.049 0.000 0.983 17 V HN 0.863 nan 8.190 nan 0.000 0.445 18 E N 1.635 121.854 120.200 0.032 0.000 2.476 18 E HA -0.183 4.168 4.350 0.001 0.000 0.251 18 E C 0.485 177.103 176.600 0.030 0.000 1.130 18 E CA 1.000 57.417 56.400 0.028 0.000 0.736 18 E CB -1.088 28.634 29.700 0.037 0.000 1.298 18 E HN 1.032 nan 8.360 nan 0.000 0.400 19 G N -0.835 107.975 108.800 0.018 0.000 2.990 19 G HA2 0.726 4.687 3.960 0.001 0.000 0.208 19 G HA3 0.726 4.687 3.960 0.001 0.000 0.208 19 G C -0.331 174.562 174.900 -0.012 0.000 1.334 19 G CA 0.189 45.295 45.100 0.011 0.000 1.024 19 G HN 0.117 nan 8.290 nan 0.000 0.574 20 S N -0.775 114.906 115.700 -0.030 0.000 2.697 20 S HA 0.522 4.992 4.470 0.001 0.000 0.289 20 S C -1.689 172.866 174.600 -0.075 0.000 1.149 20 S CA -0.765 57.409 58.200 -0.043 0.000 0.850 20 S CB 1.763 64.943 63.200 -0.033 0.000 1.151 20 S HN 0.499 nan 8.310 nan 0.000 0.491 21 D N 1.573 121.926 120.400 -0.078 0.000 2.399 21 D HA 0.499 5.139 4.640 0.001 0.000 0.241 21 D C 0.142 176.371 176.300 -0.118 0.000 1.133 21 D CA 0.063 53.998 54.000 -0.109 0.000 0.890 21 D CB 0.432 41.183 40.800 -0.083 0.000 1.201 21 D HN 0.672 nan 8.370 nan 0.000 0.432 22 A N 1.972 124.697 122.820 -0.159 0.000 2.322 22 A HA 0.278 4.599 4.320 0.001 0.000 0.269 22 A C 0.312 177.817 177.584 -0.132 0.000 1.094 22 A CA -0.562 51.382 52.037 -0.156 0.000 0.807 22 A CB 0.310 19.192 19.000 -0.198 0.000 1.047 22 A HN 0.522 nan 8.150 nan 0.000 0.487 23 E N 1.176 121.300 120.200 -0.126 0.000 2.349 23 E HA 0.234 4.585 4.350 0.001 0.000 0.265 23 E C -0.345 176.171 176.600 -0.141 0.000 1.064 23 E CA -0.730 55.602 56.400 -0.113 0.000 0.886 23 E CB 0.733 30.378 29.700 -0.092 0.000 1.036 23 E HN 0.447 nan 8.360 nan 0.000 0.413 24 I N 1.990 122.470 120.570 -0.149 0.000 2.752 24 I HA -0.096 4.075 4.170 0.001 0.000 0.289 24 I C 1.587 177.629 176.117 -0.124 0.000 1.197 24 I CA 1.327 62.501 61.300 -0.210 0.000 1.432 24 I CB -0.399 37.477 38.000 -0.206 0.000 1.359 24 I HN 0.984 nan 8.210 nan 0.000 0.571 25 G N 5.534 114.285 108.800 -0.081 0.000 2.184 25 G HA2 -0.368 3.593 3.960 0.001 0.000 0.264 25 G HA3 -0.368 3.593 3.960 0.001 0.000 0.264 25 G C 1.076 175.829 174.900 -0.246 0.000 0.975 25 G CA 0.661 45.703 45.100 -0.096 0.000 0.642 25 G HN 0.606 nan 8.290 nan 0.000 0.536 26 M N 0.104 119.553 119.600 -0.252 0.000 2.213 26 M HA 0.165 4.645 4.480 0.001 0.000 0.263 26 M C 1.324 177.276 176.300 -0.580 0.000 1.062 26 M CA 2.033 57.130 55.300 -0.337 0.000 1.105 26 M CB 0.155 32.605 32.600 -0.250 0.000 1.385 26 M HN 0.284 nan 8.290 nan 0.000 0.417 27 S N 0.289 115.630 115.700 -0.598 0.000 2.204 27 S HA 0.325 4.796 4.470 0.001 0.000 0.147 27 S C -1.939 172.134 174.600 -0.879 0.000 1.711 27 S CA -1.302 56.337 58.200 -0.934 0.000 1.274 27 S CB 0.658 63.569 63.200 -0.482 0.000 1.257 27 S HN 0.230 nan 8.310 nan 0.000 0.404 28 P HA 0.009 nan 4.420 nan 0.000 0.230 28 P C 0.697 177.884 177.300 -0.188 0.000 1.158 28 P CA 0.544 63.384 63.100 -0.433 0.000 0.769 28 P CB -0.247 31.263 31.700 -0.317 0.000 0.807 29 W N -1.045 120.274 121.300 0.032 0.000 3.197 29 W HA 0.402 5.063 4.660 0.003 0.000 0.274 29 W C 0.649 177.218 176.519 0.083 0.000 1.297 29 W CA -0.645 56.730 57.345 0.050 0.000 1.662 29 W CB -1.474 27.997 29.460 0.018 0.000 1.106 29 W HN -0.159 nan 8.180 nan 0.000 0.663 30 Q N 2.022 121.900 119.800 0.130 0.000 2.263 30 Q HA 0.244 4.584 4.340 0.001 0.000 0.289 30 Q C -0.692 175.439 176.000 0.218 0.000 1.061 30 Q CA 0.455 56.371 55.803 0.190 0.000 0.927 30 Q CB 0.738 29.550 28.738 0.123 0.000 1.154 30 Q HN 0.112 nan 8.270 nan 0.000 0.378 31 V N 5.416 125.467 119.914 0.229 0.000 2.735 31 V HA 0.475 4.596 4.120 0.001 0.000 0.310 31 V C -0.435 175.769 176.094 0.182 0.000 1.061 31 V CA -0.773 61.645 62.300 0.197 0.000 0.913 31 V CB 2.068 34.002 31.823 0.184 0.000 1.005 31 V HN 0.834 nan 8.190 nan 0.000 0.428 32 M N 4.721 124.415 119.600 0.157 0.000 2.149 32 M HA 0.496 4.976 4.480 0.001 0.000 0.342 32 M C -0.862 175.510 176.300 0.120 0.000 1.068 32 M CA -0.295 55.054 55.300 0.081 0.000 0.991 32 M CB 1.707 34.331 32.600 0.039 0.000 1.596 32 M HN 0.430 nan 8.290 nan 0.000 0.439 33 L N 4.285 125.507 121.223 -0.002 0.000 2.265 33 L HA 0.536 4.877 4.340 0.001 0.000 0.288 33 L C -1.579 175.253 176.870 -0.062 0.000 1.058 33 L CA -0.141 54.721 54.840 0.037 0.000 0.809 33 L CB 0.423 42.488 42.059 0.010 0.000 1.179 33 L HN 0.613 nan 8.230 nan 0.000 0.429 34 F N 3.954 123.890 119.950 -0.024 0.000 2.538 34 F HA 0.533 5.061 4.527 0.001 0.000 0.325 34 F C 0.628 176.414 175.800 -0.023 0.000 1.066 34 F CA -0.544 57.436 58.000 -0.034 0.000 0.946 34 F CB 1.604 40.573 39.000 -0.053 0.000 1.199 34 F HN 0.463 nan 8.300 nan 0.000 0.473 35 R N 0.665 121.280 120.500 0.191 0.000 2.542 35 R HA 0.673 5.013 4.340 0.001 0.000 0.227 35 R C -0.174 176.191 176.300 0.109 0.000 1.257 35 R CA -0.092 56.071 56.100 0.104 0.000 1.053 35 R CB 0.179 30.517 30.300 0.063 0.000 1.463 35 R HN 0.828 nan 8.270 nan 0.000 0.550 36 S N 2.300 118.009 115.700 0.014 0.000 2.455 36 S HA 0.259 4.729 4.470 0.001 0.000 0.278 36 S C -1.565 173.042 174.600 0.011 0.000 1.216 36 S CA -1.371 56.833 58.200 0.008 0.000 1.055 36 S CB -0.192 63.007 63.200 -0.003 0.000 0.939 36 S HN 0.437 nan 8.310 nan 0.000 0.494 37 P HA 0.470 nan 4.420 nan 0.000 0.276 37 P C -0.088 177.233 177.300 0.036 0.000 1.230 37 P CA -0.269 62.841 63.100 0.018 0.000 0.776 37 P CB 0.164 31.874 31.700 0.016 0.000 0.888 38 Q N 1.544 121.365 119.800 0.035 0.000 2.308 38 Q HA 0.059 4.399 4.340 0.001 0.000 0.313 38 Q C 0.182 176.256 176.000 0.125 0.000 1.075 38 Q CA 0.705 56.551 55.803 0.071 0.000 0.995 38 Q CB -0.252 28.498 28.738 0.021 0.000 1.107 38 Q HN 0.754 nan 8.270 nan 0.000 0.380 39 E N -0.174 120.155 120.200 0.215 0.000 2.481 39 E HA 0.527 4.878 4.350 0.001 0.000 0.301 39 E C -1.311 175.311 176.600 0.036 0.000 0.948 39 E CA -0.225 56.252 56.400 0.128 0.000 0.804 39 E CB 0.879 30.612 29.700 0.055 0.000 1.265 39 E HN 1.110 nan 8.360 nan 0.000 0.406 40 L N 5.330 126.428 121.223 -0.207 0.000 2.410 40 L HA 0.421 4.762 4.340 0.001 0.000 0.273 40 L C 0.643 177.332 176.870 -0.301 0.000 1.144 40 L CA 0.242 54.684 54.840 -0.664 0.000 0.863 40 L CB -0.389 41.235 42.059 -0.725 0.000 1.140 40 L HN 0.783 nan 8.230 nan 0.000 0.463 41 L N 1.646 122.711 121.223 -0.265 0.000 2.349 41 L HA 0.323 4.664 4.340 0.001 0.000 0.200 41 L C 0.658 177.479 176.870 -0.082 0.000 1.064 41 L CA 0.576 55.348 54.840 -0.114 0.000 0.821 41 L CB 0.324 42.345 42.059 -0.064 0.000 1.027 41 L HN 0.756 nan 8.230 nan 0.000 0.476 42 c N -1.660 116.881 118.600 -0.099 0.000 3.293 42 c HA 0.650 5.221 4.570 0.001 0.000 0.362 42 c C 0.521 174.605 174.090 -0.009 0.000 1.539 42 c CA -0.886 55.419 56.329 -0.040 0.000 1.201 42 c CB 0.970 43.450 42.510 -0.052 0.000 1.770 42 c HN 0.429 nan 8.230 nan 0.000 0.440 43 G N -0.174 108.657 108.800 0.053 0.000 2.532 43 G HA2 0.881 4.841 3.960 0.001 0.000 0.291 43 G HA3 0.881 4.841 3.960 0.001 0.000 0.291 43 G C -0.625 174.337 174.900 0.104 0.000 1.349 43 G CA 0.373 45.542 45.100 0.115 0.000 1.038 43 G HN 1.828 nan 8.290 nan 0.000 0.518 44 A N -1.708 121.201 122.820 0.149 0.000 2.415 44 A HA 0.730 5.051 4.320 0.001 0.000 0.294 44 A C -0.564 177.140 177.584 0.200 0.000 1.019 44 A CA 0.242 52.373 52.037 0.157 0.000 0.603 44 A CB 0.544 19.628 19.000 0.139 0.000 1.382 44 A HN 2.229 nan 8.150 nan 0.000 0.483 45 S N -0.649 115.177 115.700 0.210 0.000 2.541 45 S HA 0.677 5.148 4.470 0.001 0.000 0.271 45 S C -1.238 173.504 174.600 0.238 0.000 1.133 45 S CA -0.594 57.755 58.200 0.247 0.000 0.876 45 S CB 1.384 64.725 63.200 0.234 0.000 1.105 45 S HN 1.896 nan 8.310 nan 0.000 0.470 46 L N 3.066 124.453 121.223 0.273 0.000 2.319 46 L HA 0.546 4.887 4.340 0.001 0.000 0.280 46 L C 0.651 177.650 176.870 0.216 0.000 1.099 46 L CA -0.209 54.785 54.840 0.257 0.000 0.828 46 L CB 0.580 42.809 42.059 0.282 0.000 1.150 46 L HN 0.864 nan 8.230 nan 0.000 0.442 47 I N 0.769 121.468 120.570 0.215 0.000 4.154 47 I HA 0.423 4.593 4.170 0.001 0.000 0.334 47 I C 0.212 176.440 176.117 0.184 0.000 1.371 47 I CA 0.211 61.605 61.300 0.156 0.000 1.110 47 I CB 0.109 38.194 38.000 0.141 0.000 1.085 47 I HN 0.595 nan 8.210 nan 0.000 0.398 48 S N 0.475 116.344 115.700 0.281 0.000 2.683 48 S HA 0.167 4.637 4.470 0.001 0.000 0.269 48 S C -0.277 174.609 174.600 0.476 0.000 1.165 48 S CA 0.016 58.435 58.200 0.364 0.000 0.840 48 S CB 0.778 64.187 63.200 0.347 0.000 1.169 48 S HN 0.245 nan 8.310 nan 0.000 0.490 49 D N -0.003 120.659 120.400 0.436 0.000 2.378 49 D HA 0.005 4.646 4.640 0.001 0.000 0.227 49 D C 1.105 177.429 176.300 0.041 0.000 1.012 49 D CA 0.759 54.820 54.000 0.103 0.000 0.905 49 D CB -0.322 40.283 40.800 -0.326 0.000 0.895 49 D HN 0.744 nan 8.370 nan 0.000 0.532 50 R N -2.153 118.396 120.500 0.082 0.000 2.468 50 R HA 0.187 4.528 4.340 0.001 0.000 0.352 50 R C -1.137 175.000 176.300 -0.272 0.000 0.858 50 R CA -0.687 55.346 56.100 -0.112 0.000 1.108 50 R CB -0.676 29.494 30.300 -0.217 0.000 1.741 50 R HN 0.009 nan 8.270 nan 0.000 0.504 51 W N 1.369 122.713 121.300 0.074 0.000 2.600 51 W HA 0.581 5.242 4.660 0.001 0.000 0.325 51 W C -0.685 175.887 176.519 0.088 0.000 1.034 51 W CA -0.783 56.597 57.345 0.058 0.000 1.226 51 W CB 2.290 31.764 29.460 0.023 0.000 1.379 51 W HN -0.259 nan 8.180 nan 0.000 0.466 52 V N 5.018 125.135 119.914 0.339 0.000 2.604 52 V HA 0.436 4.557 4.120 0.001 0.000 0.305 52 V C -0.720 175.537 176.094 0.271 0.000 1.043 52 V CA -1.032 61.425 62.300 0.261 0.000 0.888 52 V CB 1.618 33.553 31.823 0.187 0.000 0.995 52 V HN 0.283 nan 8.190 nan 0.000 0.429 53 L N 3.424 124.788 121.223 0.235 0.000 2.334 53 L HA 0.903 5.244 4.340 0.001 0.000 0.275 53 L C 0.095 177.079 176.870 0.190 0.000 1.036 53 L CA 0.840 55.815 54.840 0.225 0.000 0.807 53 L CB 1.884 44.070 42.059 0.211 0.000 1.231 53 L HN 0.922 nan 8.230 nan 0.000 0.438 54 T N 1.775 116.433 114.554 0.172 0.000 2.677 54 T HA 0.731 5.081 4.350 0.001 0.000 0.305 54 T C -1.633 173.103 174.700 0.060 0.000 1.569 54 T CA -0.056 62.109 62.100 0.108 0.000 0.984 54 T CB 0.946 69.864 68.868 0.084 0.000 1.629 54 T HN 0.821 nan 8.240 nan 0.000 0.494 55 A N 1.027 123.828 122.820 -0.032 0.000 2.331 55 A HA 0.727 5.048 4.320 0.001 0.000 0.283 55 A C 1.568 179.034 177.584 -0.198 0.000 1.142 55 A CA 0.335 52.308 52.037 -0.107 0.000 0.812 55 A CB 0.273 19.162 19.000 -0.185 0.000 1.074 55 A HN 1.312 nan 8.150 nan 0.000 0.497 56 A N 1.553 124.207 122.820 -0.276 0.000 1.917 56 A HA -0.230 4.090 4.320 0.001 0.000 0.219 56 A C 1.863 179.238 177.584 -0.348 0.000 1.182 56 A CA 2.005 53.766 52.037 -0.460 0.000 0.633 56 A CB -1.220 17.111 19.000 -1.116 0.000 0.819 56 A HN 1.167 nan 8.150 nan 0.000 0.448 57 H N -1.594 117.326 119.070 -0.251 0.000 2.518 57 H HA -0.130 4.427 4.556 0.001 0.000 0.292 57 H C 1.781 177.117 175.328 0.013 0.000 1.068 57 H CA 1.397 57.461 56.048 0.027 0.000 1.275 57 H CB -0.617 29.238 29.762 0.155 0.000 1.375 57 H HN 0.442 nan 8.280 nan 0.000 0.563 58 c N 0.924 119.345 118.600 -0.299 0.000 2.446 58 c HA 0.184 4.754 4.570 0.001 0.000 0.279 58 c C 1.457 175.514 174.090 -0.055 0.000 1.366 58 c CA -0.090 56.124 56.329 -0.192 0.000 1.763 58 c CB -0.654 41.729 42.510 -0.212 0.000 1.929 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N -1.021 120.176 121.223 -0.043 0.000 2.298 59 L HA 0.424 4.765 4.340 0.001 0.000 0.268 59 L C 0.442 177.311 176.870 -0.003 0.000 1.010 59 L CA -0.140 54.694 54.840 -0.010 0.000 0.812 59 L CB 0.601 42.664 42.059 0.007 0.000 1.331 59 L HN -0.170 nan 8.230 nan 0.000 0.450 60 T N -1.305 113.248 114.554 -0.002 0.000 2.874 60 T HA 0.113 4.464 4.350 0.001 0.000 0.281 60 T C 0.881 175.580 174.700 -0.002 0.000 0.994 60 T CA -0.244 61.853 62.100 -0.005 0.000 1.015 60 T CB 1.067 69.930 68.868 -0.008 0.000 1.028 60 T HN 0.644 nan 8.240 nan 0.000 0.523 61 E N 1.687 121.881 120.200 -0.009 0.000 2.118 61 E HA -0.106 4.245 4.350 0.001 0.000 0.195 61 E C 2.414 179.011 176.600 -0.005 0.000 0.992 61 E CA 2.061 58.457 56.400 -0.007 0.000 0.804 61 E CB -0.441 29.247 29.700 -0.020 0.000 0.741 61 E HN 0.774 nan 8.360 nan 0.000 0.458 62 N N 0.739 119.434 118.700 -0.009 0.000 2.521 62 N HA -0.094 4.647 4.740 0.001 0.000 0.188 62 N C 1.022 176.530 175.510 -0.003 0.000 1.146 62 N CA 1.162 54.206 53.050 -0.009 0.000 0.893 62 N CB -0.383 38.096 38.487 -0.012 0.000 0.975 62 N HN 0.041 nan 8.380 nan 0.000 0.451 63 D N -0.523 119.878 120.400 0.002 0.000 2.323 63 D HA 0.182 4.822 4.640 0.001 0.000 0.209 63 D C 0.444 176.754 176.300 0.018 0.000 0.973 63 D CA 0.426 54.430 54.000 0.007 0.000 0.874 63 D CB 0.377 41.182 40.800 0.007 0.000 0.930 63 D HN 0.563 nan 8.370 nan 0.000 0.521 64 L N -0.806 120.430 121.223 0.022 0.000 2.183 64 L HA 0.599 4.940 4.340 0.001 0.000 0.253 64 L C -0.786 176.105 176.870 0.036 0.000 1.048 64 L CA -1.253 53.611 54.840 0.041 0.000 0.890 64 L CB 1.242 43.331 42.059 0.050 0.000 1.476 64 L HN -0.227 nan 8.230 nan 0.000 0.455 65 L N -2.124 119.137 121.223 0.064 0.000 2.720 65 L HA 0.903 5.243 4.340 0.001 0.000 0.261 65 L C -1.322 175.608 176.870 0.100 0.000 1.046 65 L CA -0.725 54.140 54.840 0.043 0.000 0.886 65 L CB 1.714 43.766 42.059 -0.012 0.000 1.493 65 L HN 0.245 nan 8.230 nan 0.000 0.407 66 V N 0.256 120.214 119.914 0.075 0.000 2.876 66 V HA 0.721 4.841 4.120 0.001 0.000 0.312 66 V C -0.775 175.371 176.094 0.085 0.000 1.085 66 V CA -0.447 61.926 62.300 0.122 0.000 0.945 66 V CB 2.392 34.270 31.823 0.092 0.000 1.017 66 V HN 0.804 nan 8.190 nan 0.000 0.428 67 R N 4.384 124.971 120.500 0.145 0.000 2.534 67 R HA 0.735 5.076 4.340 0.001 0.000 0.301 67 R C -1.284 175.070 176.300 0.091 0.000 0.961 67 R CA -0.390 55.749 56.100 0.066 0.000 0.871 67 R CB 1.829 32.151 30.300 0.036 0.000 1.170 67 R HN 0.610 nan 8.270 nan 0.000 0.446 68 I N 1.049 121.652 120.570 0.055 0.000 2.569 68 I HA 0.412 4.583 4.170 0.001 0.000 0.296 68 I C 0.896 177.042 176.117 0.049 0.000 1.028 68 I CA -0.773 60.577 61.300 0.083 0.000 1.082 68 I CB 2.182 40.242 38.000 0.100 0.000 1.264 68 I HN 0.860 nan 8.210 nan 0.000 0.429 69 G N 2.881 111.728 108.800 0.077 0.000 2.176 69 G HA2 -0.260 3.700 3.960 0.001 0.000 0.252 69 G HA3 -0.260 3.700 3.960 0.001 0.000 0.252 69 G C 0.133 174.929 174.900 -0.174 0.000 1.024 69 G CA 0.483 45.602 45.100 0.032 0.000 0.755 69 G HN 0.904 nan 8.290 nan 0.000 0.507 70 K N -0.007 120.353 120.400 -0.066 0.000 2.248 70 K HA 0.666 4.987 4.320 0.001 0.000 0.281 70 K C 0.735 177.402 176.600 0.111 0.000 1.054 70 K CA 0.319 56.534 56.287 -0.119 0.000 0.903 70 K CB 0.005 32.451 32.500 -0.089 0.000 1.077 70 K HN 0.695 nan 8.250 nan 0.000 0.474 71 H N -0.553 118.596 119.070 0.133 0.000 2.544 71 H HA 0.176 4.732 4.556 0.001 0.000 0.269 71 H C 0.395 175.932 175.328 0.347 0.000 0.970 71 H CA 0.307 56.476 56.048 0.202 0.000 1.219 71 H CB 1.054 30.842 29.762 0.043 0.000 1.421 71 H HN 0.518 nan 8.280 nan 0.000 0.555 72 S N -0.939 114.956 115.700 0.325 0.000 2.651 72 S HA 0.690 5.161 4.470 0.001 0.000 0.279 72 S C -0.063 174.542 174.600 0.009 0.000 1.148 72 S CA -0.736 57.651 58.200 0.312 0.000 0.837 72 S CB 1.415 64.724 63.200 0.181 0.000 1.138 72 S HN 0.469 nan 8.310 nan 0.000 0.478 77 R N -1.111 119.343 120.500 -0.076 0.000 2.716 77 R HA 0.309 4.649 4.340 0.001 0.000 0.186 77 R C 1.088 177.355 176.300 -0.055 0.000 0.830 77 R CA 1.001 57.064 56.100 -0.062 0.000 1.059 77 R CB -0.346 29.927 30.300 -0.044 0.000 1.531 77 R HN 1.321 nan 8.270 nan 0.000 0.633 78 N N 1.338 120.009 118.700 -0.049 0.000 2.205 78 N HA 0.280 5.020 4.740 0.001 0.000 0.201 78 N C 1.148 176.644 175.510 -0.023 0.000 1.128 78 N CA 0.429 53.464 53.050 -0.026 0.000 0.867 78 N CB 0.067 38.552 38.487 -0.002 0.000 0.996 78 N HN 0.003 nan 8.380 nan 0.000 0.503 79 I N 0.931 121.450 120.570 -0.086 0.000 2.899 79 I HA 0.082 4.253 4.170 0.001 0.000 0.257 79 I C 1.103 177.158 176.117 -0.104 0.000 1.115 79 I CA 0.441 61.672 61.300 -0.116 0.000 1.451 79 I CB -0.879 36.898 38.000 -0.372 0.000 1.251 79 I HN 0.593 nan 8.210 nan 0.000 0.456 80 E N 2.556 122.657 120.200 -0.165 0.000 2.373 80 E HA 0.321 4.671 4.350 0.001 0.000 0.263 80 E C -0.718 175.840 176.600 -0.071 0.000 1.073 80 E CA -0.456 55.867 56.400 -0.127 0.000 0.894 80 E CB 1.092 30.691 29.700 -0.169 0.000 1.008 80 E HN 0.048 nan 8.360 nan 0.000 0.420 81 K N 1.956 122.331 120.400 -0.041 0.000 2.259 81 K HA 0.483 4.804 4.320 0.001 0.000 0.252 81 K C -0.900 175.673 176.600 -0.044 0.000 0.936 81 K CA -0.479 55.789 56.287 -0.032 0.000 0.810 81 K CB 1.750 34.249 32.500 -0.002 0.000 1.143 81 K HN 0.472 nan 8.250 nan 0.000 0.427 82 I N 2.247 122.782 120.570 -0.059 0.000 2.382 82 I HA 0.267 4.438 4.170 0.001 0.000 0.285 82 I C -0.746 175.339 176.117 -0.053 0.000 1.007 82 I CA -0.434 60.821 61.300 -0.075 0.000 1.142 82 I CB 1.784 39.716 38.000 -0.113 0.000 1.289 82 I HN 0.497 nan 8.210 nan 0.000 0.453 83 S N 6.476 122.156 115.700 -0.034 0.000 2.532 83 S HA 0.652 5.123 4.470 0.001 0.000 0.301 83 S C -0.290 174.295 174.600 -0.026 0.000 1.083 83 S CA -0.832 57.350 58.200 -0.030 0.000 1.025 83 S CB 2.101 65.289 63.200 -0.020 0.000 1.056 83 S HN 0.352 nan 8.310 nan 0.000 0.494 84 M N 1.853 121.433 119.600 -0.034 0.000 2.368 84 M HA 0.532 5.012 4.480 0.001 0.000 0.311 84 M C -0.612 175.668 176.300 -0.032 0.000 1.168 84 M CA -0.958 54.324 55.300 -0.030 0.000 1.044 84 M CB 0.128 32.707 32.600 -0.035 0.000 1.506 84 M HN 0.540 nan 8.290 nan 0.000 0.475 85 L N 0.810 122.018 121.223 -0.025 0.000 2.309 85 L HA 0.297 4.638 4.340 0.001 0.000 0.282 85 L C 1.041 177.885 176.870 -0.044 0.000 1.036 85 L CA -0.326 54.495 54.840 -0.031 0.000 0.806 85 L CB 1.196 43.252 42.059 -0.004 0.000 1.220 85 L HN 0.664 nan 8.230 nan 0.000 0.429 86 E N 2.205 122.363 120.200 -0.069 0.000 2.102 86 E HA 0.127 4.477 4.350 0.001 0.000 0.190 86 E C 0.212 176.785 176.600 -0.045 0.000 0.971 86 E CA 1.158 57.518 56.400 -0.067 0.000 0.821 86 E CB 0.452 30.089 29.700 -0.105 0.000 0.777 86 E HN 0.533 nan 8.360 nan 0.000 0.460 87 K N -0.550 119.834 120.400 -0.027 0.000 2.610 87 K HA 0.526 4.846 4.320 0.001 0.000 0.278 87 K C -1.157 175.467 176.600 0.039 0.000 0.964 87 K CA -0.355 55.908 56.287 -0.039 0.000 0.859 87 K CB 0.252 32.705 32.500 -0.079 0.000 1.434 87 K HN 0.081 nan 8.250 nan 0.000 0.410 88 I N 1.417 121.958 120.570 -0.048 0.000 2.525 88 I HA 0.720 4.890 4.170 0.001 0.000 0.301 88 I C -1.196 174.934 176.117 0.021 0.000 0.992 88 I CA -1.191 60.166 61.300 0.095 0.000 1.162 88 I CB 1.709 39.744 38.000 0.058 0.000 1.332 88 I HN 0.714 nan 8.210 nan 0.000 0.458 89 Y N 5.625 126.062 120.300 0.228 0.000 2.331 89 Y HA 0.516 5.067 4.550 0.001 0.000 0.326 89 Y C -0.395 175.753 175.900 0.414 0.000 1.020 89 Y CA -0.596 57.685 58.100 0.301 0.000 1.136 89 Y CB 1.346 39.974 38.460 0.279 0.000 1.157 89 Y HN 0.253 nan 8.280 nan 0.000 0.444 90 I N 3.354 124.194 120.570 0.450 0.000 2.392 90 I HA 0.210 4.381 4.170 0.001 0.000 0.295 90 I C 0.316 176.577 176.117 0.240 0.000 0.985 90 I CA -0.988 60.486 61.300 0.290 0.000 1.221 90 I CB 0.964 39.074 38.000 0.183 0.000 1.366 90 I HN 0.612 nan 8.210 nan 0.000 0.467 91 H N 8.503 127.422 119.070 -0.251 0.000 3.094 91 H HA -0.000 4.556 4.556 0.001 0.000 0.320 91 H C -1.612 173.650 175.328 -0.111 0.000 1.000 91 H CA -0.794 54.866 56.048 -0.647 0.000 1.413 91 H CB 1.266 30.503 29.762 -0.876 0.000 1.405 91 H HN 0.386 nan 8.280 nan 0.000 0.586 92 P HA -0.118 nan 4.420 nan 0.000 0.217 92 P C 0.514 177.947 177.300 0.222 0.000 1.150 92 P CA 1.321 64.491 63.100 0.116 0.000 0.832 92 P CB 0.283 32.020 31.700 0.061 0.000 0.787 93 R N -1.152 119.589 120.500 0.403 0.000 2.702 93 R HA 0.132 4.473 4.340 0.001 0.000 0.314 93 R C 0.069 176.431 176.300 0.104 0.000 1.152 93 R CA -0.643 55.574 56.100 0.195 0.000 1.097 93 R CB -0.725 29.654 30.300 0.132 0.000 1.343 93 R HN 0.147 nan 8.270 nan 0.000 0.575 94 Y N 1.417 121.750 120.300 0.055 0.000 2.587 94 Y HA 0.084 4.634 4.550 0.001 0.000 0.344 94 Y C -0.092 175.824 175.900 0.027 0.000 1.061 94 Y CA -1.192 56.916 58.100 0.012 0.000 1.370 94 Y CB 0.114 38.634 38.460 0.100 0.000 1.163 94 Y HN -0.049 nan 8.280 nan 0.000 0.527 95 N N 8.469 127.045 118.700 -0.207 0.000 2.968 95 N HA -0.014 4.727 4.740 0.001 0.000 0.271 95 N C 0.008 175.204 175.510 -0.522 0.000 1.174 95 N CA -0.387 52.428 53.050 -0.392 0.000 1.096 95 N CB -0.237 38.103 38.487 -0.244 0.000 1.403 95 N HN 0.863 nan 8.380 nan 0.000 0.522 96 W N 3.343 124.112 121.300 -0.885 0.000 2.979 96 W HA 0.150 4.811 4.660 0.001 0.000 0.425 96 W C 0.830 177.147 176.519 -0.336 0.000 0.884 96 W CA -0.629 56.307 57.345 -0.681 0.000 2.044 96 W CB -0.715 28.300 29.460 -0.741 0.000 0.872 96 W HN 0.459 nan 8.180 nan 0.000 0.759 97 E N 3.135 123.138 120.200 -0.328 0.000 2.686 97 E HA -0.388 3.962 4.350 0.001 0.000 0.240 97 E C 1.220 177.648 176.600 -0.288 0.000 0.925 97 E CA 3.315 59.555 56.400 -0.268 0.000 1.203 97 E CB -0.546 29.003 29.700 -0.250 0.000 1.211 97 E HN 0.467 nan 8.360 nan 0.000 0.506 98 N N 0.024 118.537 118.700 -0.311 0.000 2.204 98 N HA 0.050 4.791 4.740 0.001 0.000 0.219 98 N C 0.293 175.544 175.510 -0.431 0.000 1.151 98 N CA 0.152 52.939 53.050 -0.437 0.000 0.867 98 N CB 0.690 38.945 38.487 -0.386 0.000 1.043 98 N HN 0.346 nan 8.380 nan 0.000 0.516 99 L N 0.329 121.411 121.223 -0.235 0.000 4.140 99 L HA -0.195 4.146 4.340 0.001 0.000 0.406 99 L C -0.566 176.355 176.870 0.085 0.000 1.175 99 L CA 0.121 54.952 54.840 -0.016 0.000 0.939 99 L CB -2.311 39.699 42.059 -0.082 0.000 2.105 99 L HN 0.370 nan 8.230 nan 0.000 0.803 100 D N 1.416 121.811 120.400 -0.008 0.000 2.488 100 D HA 0.204 4.844 4.640 0.001 0.000 0.238 100 D C 0.893 177.229 176.300 0.061 0.000 1.138 100 D CA 0.527 54.536 54.000 0.015 0.000 0.873 100 D CB 0.346 41.111 40.800 -0.058 0.000 1.183 100 D HN 0.272 nan 8.370 nan 0.000 0.458 101 R N 1.987 122.491 120.500 0.007 0.000 3.267 101 R HA -0.197 4.144 4.340 0.001 0.000 0.254 101 R C -0.761 175.525 176.300 -0.023 0.000 0.993 101 R CA 0.439 56.463 56.100 -0.127 0.000 0.670 101 R CB -1.542 28.471 30.300 -0.478 0.000 1.125 101 R HN 0.460 nan 8.270 nan 0.000 0.434 102 D N 1.503 121.950 120.400 0.079 0.000 2.545 102 D HA 0.278 4.918 4.640 0.001 0.000 0.227 102 D C -0.079 176.193 176.300 -0.047 0.000 1.150 102 D CA 0.243 54.257 54.000 0.022 0.000 1.046 102 D CB 0.058 40.980 40.800 0.203 0.000 1.098 102 D HN 0.403 nan 8.370 nan 0.000 0.502 103 I N 0.763 121.249 120.570 -0.140 0.000 2.894 103 I HA 0.696 4.866 4.170 0.001 0.000 0.302 103 I C -1.736 174.366 176.117 -0.024 0.000 1.188 103 I CA -0.638 60.644 61.300 -0.031 0.000 1.014 103 I CB 1.844 39.870 38.000 0.042 0.000 1.242 103 I HN 0.252 nan 8.210 nan 0.000 0.430 104 A N 6.539 129.472 122.820 0.188 0.000 2.612 104 A HA 0.799 5.120 4.320 0.001 0.000 0.293 104 A C -2.229 175.616 177.584 0.434 0.000 1.075 104 A CA -0.526 51.725 52.037 0.357 0.000 0.680 104 A CB 1.686 20.793 19.000 0.177 0.000 1.279 104 A HN 0.605 nan 8.150 nan 0.000 0.411 105 L N 1.002 122.530 121.223 0.508 0.000 2.362 105 L HA 0.712 5.053 4.340 0.001 0.000 0.271 105 L C -0.559 176.593 176.870 0.470 0.000 1.002 105 L CA -0.305 54.792 54.840 0.429 0.000 0.818 105 L CB 2.097 44.322 42.059 0.277 0.000 1.298 105 L HN 0.761 nan 8.230 nan 0.000 0.420 106 M N 3.155 122.980 119.600 0.376 0.000 2.326 106 M HA 0.429 4.910 4.480 0.001 0.000 0.306 106 M C -0.864 175.470 176.300 0.056 0.000 1.054 106 M CA -0.589 54.853 55.300 0.237 0.000 0.922 106 M CB 2.486 35.178 32.600 0.154 0.000 1.632 106 M HN 0.347 nan 8.290 nan 0.000 0.436 107 K N 3.977 124.288 120.400 -0.148 0.000 2.235 107 K HA 0.636 4.956 4.320 0.001 0.000 0.266 107 K C -1.176 175.238 176.600 -0.309 0.000 0.980 107 K CA -0.507 55.419 56.287 -0.600 0.000 0.849 107 K CB 1.035 32.979 32.500 -0.926 0.000 1.098 107 K HN 0.709 nan 8.250 nan 0.000 0.445 108 L N 3.785 124.835 121.223 -0.290 0.000 2.436 108 L HA 0.208 4.549 4.340 0.001 0.000 0.265 108 L C 1.850 178.624 176.870 -0.159 0.000 1.168 108 L CA -0.169 54.575 54.840 -0.161 0.000 0.815 108 L CB 0.540 42.532 42.059 -0.113 0.000 1.109 108 L HN 0.857 nan 8.230 nan 0.000 0.462 109 K N 1.879 122.217 120.400 -0.104 0.000 2.057 109 K HA 0.048 4.369 4.320 0.001 0.000 0.206 109 K C 1.000 177.547 176.600 -0.089 0.000 1.050 109 K CA 1.945 58.179 56.287 -0.088 0.000 0.935 109 K CB -0.656 31.807 32.500 -0.063 0.000 0.715 109 K HN 0.664 nan 8.250 nan 0.000 0.439 110 K N 2.200 122.549 120.400 -0.084 0.000 2.376 110 K HA 0.544 4.864 4.320 0.001 0.000 0.257 110 K C -2.945 173.599 176.600 -0.093 0.000 0.939 110 K CA -2.074 54.164 56.287 -0.082 0.000 0.809 110 K CB 1.016 33.476 32.500 -0.066 0.000 1.121 110 K HN 0.255 nan 8.250 nan 0.000 0.425 111 P HA 0.100 nan 4.420 nan 0.000 0.267 111 P C -0.196 177.026 177.300 -0.131 0.000 1.201 111 P CA -0.297 62.731 63.100 -0.120 0.000 0.775 111 P CB 1.044 32.668 31.700 -0.126 0.000 0.854 112 V N 1.408 121.233 119.914 -0.148 0.000 2.612 112 V HA 0.611 4.731 4.120 0.001 0.000 0.301 112 V C -0.179 175.730 176.094 -0.307 0.000 1.046 112 V CA -0.885 61.330 62.300 -0.143 0.000 0.946 112 V CB 1.374 33.176 31.823 -0.035 0.000 1.003 112 V HN 0.760 nan 8.190 nan 0.000 0.459 113 A N 5.844 128.531 122.820 -0.222 0.000 2.366 113 A HA 0.633 4.954 4.320 0.001 0.000 0.272 113 A C -0.423 177.053 177.584 -0.180 0.000 1.135 113 A CA -0.258 51.617 52.037 -0.270 0.000 0.804 113 A CB -0.131 18.797 19.000 -0.121 0.000 1.064 113 A HN 0.667 nan 8.150 nan 0.000 0.499 114 F N 1.622 121.503 119.950 -0.116 0.000 2.444 114 F HA 0.490 5.017 4.527 0.001 0.000 0.331 114 F C 1.361 177.115 175.800 -0.076 0.000 1.167 114 F CA 0.315 58.164 58.000 -0.251 0.000 1.262 114 F CB 0.930 39.514 39.000 -0.694 0.000 1.196 114 F HN 0.792 nan 8.300 nan 0.000 0.583 115 S N -0.575 115.283 115.700 0.262 0.000 2.873 115 S HA 0.333 4.803 4.470 0.001 0.000 0.303 115 S C 0.110 174.837 174.600 0.211 0.000 1.222 115 S CA -0.627 57.713 58.200 0.234 0.000 0.923 115 S CB 1.018 64.340 63.200 0.202 0.000 1.286 115 S HN 0.322 nan 8.310 nan 0.000 0.571 116 D N -0.079 120.272 120.400 -0.082 0.000 2.224 116 D HA 0.145 4.786 4.640 0.001 0.000 0.205 116 D C 0.773 176.780 176.300 -0.488 0.000 0.965 116 D CA 1.367 55.117 54.000 -0.418 0.000 0.852 116 D CB -0.231 40.069 40.800 -0.832 0.000 0.947 116 D HN 0.579 nan 8.370 nan 0.000 0.494 117 Y N -0.743 119.638 120.300 0.136 0.000 2.467 117 Y HA 0.404 4.955 4.550 0.001 0.000 0.250 117 Y C 0.356 176.323 175.900 0.112 0.000 1.155 117 Y CA -0.202 57.978 58.100 0.134 0.000 1.249 117 Y CB 0.688 39.279 38.460 0.219 0.000 1.146 117 Y HN -0.213 nan 8.280 nan 0.000 0.524 118 I N -0.036 120.692 120.570 0.263 0.000 2.500 118 I HA 0.382 4.553 4.170 0.001 0.000 0.286 118 I C -1.258 174.994 176.117 0.225 0.000 1.063 118 I CA -0.421 61.022 61.300 0.239 0.000 1.062 118 I CB 1.651 39.801 38.000 0.250 0.000 1.223 118 I HN 0.026 nan 8.210 nan 0.000 0.435 119 H N 5.513 124.601 119.070 0.031 0.000 3.094 119 H HA 0.342 4.898 4.556 0.001 0.000 0.346 119 H C -2.799 172.507 175.328 -0.038 0.000 1.238 119 H CA -0.831 55.071 56.048 -0.243 0.000 1.209 119 H CB 2.962 32.641 29.762 -0.139 0.000 1.911 119 H HN 0.230 nan 8.280 nan 0.000 0.540 120 P HA 0.075 nan 4.420 nan 0.000 0.275 120 P C -0.346 176.964 177.300 0.016 0.000 1.227 120 P CA -0.165 62.942 63.100 0.011 0.000 0.781 120 P CB 1.483 33.122 31.700 -0.103 0.000 0.906 121 V N 4.055 123.870 119.914 -0.166 0.000 2.953 121 V HA 0.182 4.303 4.120 0.001 0.000 0.304 121 V C 0.004 175.875 176.094 -0.372 0.000 1.073 121 V CA -0.229 61.638 62.300 -0.721 0.000 1.064 121 V CB 0.911 32.081 31.823 -1.088 0.000 1.047 121 V HN 0.689 nan 8.190 nan 0.000 0.478 122 C N 5.441 124.478 119.300 -0.439 0.000 2.382 122 C HA 0.552 5.013 4.460 0.001 0.000 0.363 122 C C -0.159 174.809 174.990 -0.036 0.000 1.213 122 C CA -0.816 58.027 59.018 -0.292 0.000 2.363 122 C CB 0.648 27.980 27.740 -0.680 0.000 2.397 122 C HN 0.666 nan 8.230 nan 0.000 0.573 123 L N 4.502 125.798 121.223 0.121 0.000 2.295 123 L HA 0.491 4.831 4.340 0.001 0.000 0.285 123 L C -1.837 175.245 176.870 0.353 0.000 1.035 123 L CA -2.028 52.944 54.840 0.220 0.000 0.806 123 L CB 0.747 42.897 42.059 0.150 0.000 1.214 123 L HN 0.488 nan 8.230 nan 0.000 0.426 124 P HA 0.065 nan 4.420 nan 0.000 0.266 124 P C -1.020 176.334 177.300 0.090 0.000 1.195 124 P CA -0.097 63.027 63.100 0.041 0.000 0.768 124 P CB 0.661 32.313 31.700 -0.079 0.000 0.838 125 D N 0.971 121.293 120.400 -0.129 0.000 2.487 125 D HA 0.273 4.914 4.640 0.001 0.000 0.262 125 D C 1.341 177.468 176.300 -0.289 0.000 1.130 125 D CA -0.711 53.294 54.000 0.008 0.000 1.038 125 D CB 0.752 41.547 40.800 -0.008 0.000 1.142 125 D HN 0.200 nan 8.370 nan 0.000 0.575 126 R N 0.356 120.822 120.500 -0.056 0.000 2.073 126 R HA -0.169 4.172 4.340 0.001 0.000 0.234 126 R C 2.028 178.169 176.300 -0.265 0.000 1.134 126 R CA 2.309 58.320 56.100 -0.148 0.000 0.952 126 R CB -1.669 28.726 30.300 0.157 0.000 0.850 126 R HN 0.718 nan 8.270 nan 0.000 0.433 127 E N -0.001 120.093 120.200 -0.177 0.000 2.158 127 E HA -0.001 4.349 4.350 0.001 0.000 0.191 127 E C 0.231 176.684 176.600 -0.244 0.000 0.982 127 E CA 0.780 57.079 56.400 -0.169 0.000 0.823 127 E CB 0.061 29.698 29.700 -0.104 0.000 0.766 127 E HN 0.493 nan 8.360 nan 0.000 0.468 128 T N 1.591 115.945 114.554 -0.333 0.000 2.793 128 T HA 0.079 4.430 4.350 0.001 0.000 0.289 128 T C 0.766 175.208 174.700 -0.430 0.000 0.956 128 T CA 0.619 62.459 62.100 -0.434 0.000 1.177 128 T CB 0.253 68.684 68.868 -0.728 0.000 0.897 128 T HN 0.264 nan 8.240 nan 0.000 0.533 129 L N 0.076 121.267 121.223 -0.053 0.000 1.988 129 L HA -0.154 4.187 4.340 0.001 0.000 0.490 129 L C 1.142 178.026 176.870 0.022 0.000 0.728 129 L CA 0.712 55.575 54.840 0.039 0.000 3.008 129 L CB -1.427 40.577 42.059 -0.091 0.000 0.828 129 L HN 0.558 nan 8.230 nan 0.000 0.711 130 L N 1.479 122.616 121.223 -0.143 0.000 2.382 130 L HA 0.717 5.057 4.340 0.001 0.000 0.259 130 L C 0.534 177.251 176.870 -0.255 0.000 1.291 130 L CA 1.399 56.096 54.840 -0.238 0.000 1.176 130 L CB -0.592 41.300 42.059 -0.279 0.000 1.373 130 L HN 0.398 nan 8.230 nan 0.000 0.426 131 Q N 1.926 121.523 119.800 -0.338 0.000 2.331 131 Q HA 0.829 5.170 4.340 0.001 0.000 0.272 131 Q C 0.176 175.907 176.000 -0.449 0.000 1.062 131 Q CA -0.270 55.247 55.803 -0.477 0.000 0.806 131 Q CB 1.298 29.555 28.738 -0.802 0.000 1.312 131 Q HN 2.439 nan 8.270 nan 0.000 0.431 132 A N 0.130 122.766 122.820 -0.307 0.000 2.561 132 A HA 0.519 4.839 4.320 0.001 0.000 0.234 132 A C 1.736 179.201 177.584 -0.199 0.000 1.055 132 A CA 1.585 53.500 52.037 -0.203 0.000 0.756 132 A CB -0.671 18.245 19.000 -0.140 0.000 0.986 132 A HN 2.721 nan 8.150 nan 0.000 0.505 133 G N 0.350 109.096 108.800 -0.091 0.000 2.299 133 G HA2 -0.242 3.719 3.960 0.001 0.000 0.237 133 G HA3 -0.242 3.719 3.960 0.001 0.000 0.237 133 G C 0.204 175.184 174.900 0.133 0.000 1.027 133 G CA 0.456 45.556 45.100 -0.001 0.000 0.619 133 G HN 0.830 nan 8.290 nan 0.000 0.513 134 Y N 2.250 122.513 120.300 -0.062 0.000 2.411 134 Y HA 0.500 5.051 4.550 0.001 0.000 0.333 134 Y C 1.266 177.141 175.900 -0.042 0.000 1.186 134 Y CA -0.641 57.424 58.100 -0.059 0.000 1.381 134 Y CB 0.570 38.983 38.460 -0.079 0.000 1.273 134 Y HN 0.182 nan 8.280 nan 0.000 0.546 135 K N 1.718 122.182 120.400 0.106 0.000 2.110 135 K HA 0.693 5.014 4.320 0.001 0.000 0.263 135 K C 0.271 176.863 176.600 -0.014 0.000 0.975 135 K CA -0.644 55.669 56.287 0.044 0.000 0.895 135 K CB 1.656 34.164 32.500 0.013 0.000 1.060 135 K HN 0.831 nan 8.250 nan 0.000 0.448 136 G N 0.840 109.573 108.800 -0.112 0.000 3.042 136 G HA2 0.541 4.502 3.960 0.001 0.000 0.278 136 G HA3 0.541 4.502 3.960 0.001 0.000 0.278 136 G C -1.441 173.061 174.900 -0.663 0.000 1.371 136 G CA -0.674 44.054 45.100 -0.619 0.000 1.009 136 G HN 0.501 nan 8.290 nan 0.000 0.523 137 R N -0.500 119.539 120.500 -0.768 0.000 2.561 137 R HA 0.622 4.963 4.340 0.001 0.000 0.297 137 R C -1.531 174.594 176.300 -0.291 0.000 0.969 137 R CA -0.429 55.464 56.100 -0.346 0.000 0.879 137 R CB 2.093 32.330 30.300 -0.104 0.000 1.178 137 R HN 0.330 nan 8.270 nan 0.000 0.445 138 V N 3.197 123.079 119.914 -0.054 0.000 2.513 138 V HA 0.545 4.666 4.120 0.001 0.000 0.299 138 V C -0.208 175.927 176.094 0.069 0.000 1.035 138 V CA -0.579 61.796 62.300 0.125 0.000 0.889 138 V CB 1.884 33.878 31.823 0.285 0.000 0.988 138 V HN 1.000 nan 8.190 nan 0.000 0.440 139 T N 0.499 115.101 114.554 0.080 0.000 2.900 139 T HA 0.934 5.285 4.350 0.001 0.000 0.295 139 T C -0.242 174.471 174.700 0.021 0.000 1.044 139 T CA -0.440 61.662 62.100 0.004 0.000 0.995 139 T CB 2.109 70.960 68.868 -0.028 0.000 1.072 139 T HN 1.330 nan 8.240 nan 0.000 0.473 140 G N -0.406 108.349 108.800 -0.076 0.000 2.489 140 G HA2 0.443 4.403 3.960 0.001 0.000 0.291 140 G HA3 0.443 4.403 3.960 0.001 0.000 0.291 140 G C -1.542 173.262 174.900 -0.159 0.000 1.487 140 G CA -0.952 44.130 45.100 -0.031 0.000 0.795 140 G HN 0.710 nan 8.290 nan 0.000 0.513 141 W N 0.951 122.260 121.300 0.015 0.000 3.239 141 W HA 0.432 5.092 4.660 -0.000 0.000 0.348 141 W C 1.531 178.049 176.519 -0.002 0.000 1.183 141 W CA 0.219 57.566 57.345 0.002 0.000 1.819 141 W CB 0.877 30.325 29.460 -0.020 0.000 1.091 141 W HN 0.840 nan 8.180 nan 0.000 0.629 142 G N 0.732 109.632 108.800 0.166 0.000 2.583 142 G HA2 -0.028 3.933 3.960 0.001 0.000 0.275 142 G HA3 -0.028 3.933 3.960 0.001 0.000 0.275 142 G C -0.003 174.950 174.900 0.087 0.000 1.342 142 G CA -0.661 44.507 45.100 0.113 0.000 1.030 142 G HN 0.127 nan 8.290 nan 0.000 0.520 143 N N -0.715 118.028 118.700 0.071 0.000 2.407 143 N HA 0.030 4.771 4.740 0.001 0.000 0.250 143 N C 1.268 176.807 175.510 0.049 0.000 1.236 143 N CA -0.320 52.765 53.050 0.059 0.000 0.879 143 N CB 1.045 39.563 38.487 0.053 0.000 1.088 143 N HN 0.293 nan 8.380 nan 0.000 0.450 144 L N 1.146 122.395 121.223 0.043 0.000 2.375 144 L HA 0.084 4.424 4.340 0.001 0.000 0.215 144 L C 1.037 177.927 176.870 0.034 0.000 1.108 144 L CA 0.576 55.436 54.840 0.033 0.000 0.830 144 L CB -0.396 41.681 42.059 0.030 0.000 0.959 144 L HN 0.593 nan 8.230 nan 0.000 0.457 145 K N 0.172 120.594 120.400 0.036 0.000 2.555 145 K HA 0.488 4.808 4.320 0.001 0.000 0.279 145 K C -0.373 176.250 176.600 0.037 0.000 0.986 145 K CA -0.726 55.582 56.287 0.035 0.000 0.880 145 K CB 0.783 33.301 32.500 0.030 0.000 1.474 145 K HN -0.026 nan 8.250 nan 0.000 0.433 151 Q N 1.019 120.858 119.800 0.065 0.000 2.297 151 Q HA 0.849 5.189 4.340 0.001 0.000 0.268 151 Q C -2.757 173.306 176.000 0.105 0.000 1.045 151 Q CA -1.529 54.329 55.803 0.091 0.000 0.861 151 Q CB 1.401 30.204 28.738 0.108 0.000 1.344 151 Q HN 0.580 nan 8.270 nan 0.000 0.452 152 P HA 0.341 nan 4.420 nan 0.000 0.280 152 P C -0.173 177.271 177.300 0.240 0.000 1.272 152 P CA -0.121 63.048 63.100 0.116 0.000 0.819 152 P CB 1.492 33.201 31.700 0.016 0.000 1.122 153 S N -1.846 113.978 115.700 0.206 0.000 2.540 153 S HA 0.408 4.879 4.470 0.001 0.000 0.218 153 S C 0.868 175.712 174.600 0.407 0.000 0.977 153 S CA -0.057 58.327 58.200 0.307 0.000 0.918 153 S CB -0.572 62.730 63.200 0.169 0.000 0.806 153 S HN 0.591 nan 8.310 nan 0.000 0.496 154 V N 1.466 121.460 119.914 0.134 0.000 2.638 154 V HA 0.752 4.873 4.120 0.001 0.000 0.306 154 V C -0.317 175.374 176.094 -0.671 0.000 1.052 154 V CA -1.513 60.712 62.300 -0.126 0.000 0.885 154 V CB 1.355 33.137 31.823 -0.068 0.000 0.999 154 V HN 0.250 nan 8.190 nan 0.000 0.424 155 L N 4.038 124.553 121.223 -1.179 0.000 2.615 155 L HA 0.250 4.591 4.340 0.001 0.000 0.284 155 L C 0.460 176.967 176.870 -0.605 0.000 1.237 155 L CA 0.823 54.891 54.840 -1.287 0.000 0.905 155 L CB 0.396 41.958 42.059 -0.828 0.000 1.149 155 L HN 0.782 nan 8.230 nan 0.000 0.499 156 Q N 4.490 123.998 119.800 -0.486 0.000 2.215 156 Q HA 0.737 5.078 4.340 0.001 0.000 0.256 156 Q C -0.852 175.042 176.000 -0.177 0.000 0.972 156 Q CA -0.602 55.051 55.803 -0.250 0.000 0.889 156 Q CB 2.221 30.859 28.738 -0.167 0.000 1.281 156 Q HN 0.616 nan 8.270 nan 0.000 0.456 157 V N -2.292 117.557 119.914 -0.109 0.000 3.012 157 V HA 0.891 5.012 4.120 0.001 0.000 0.307 157 V C -0.850 175.232 176.094 -0.020 0.000 1.166 157 V CA -0.878 61.381 62.300 -0.069 0.000 0.974 157 V CB 2.044 33.813 31.823 -0.089 0.000 1.040 157 V HN 0.492 nan 8.190 nan 0.000 0.428 158 V N 1.985 121.906 119.914 0.012 0.000 3.000 158 V HA 0.622 4.742 4.120 0.001 0.000 0.300 158 V C -1.564 174.564 176.094 0.057 0.000 1.251 158 V CA -0.372 61.961 62.300 0.054 0.000 0.972 158 V CB 2.544 34.421 31.823 0.090 0.000 1.065 158 V HN 1.096 nan 8.190 nan 0.000 0.431 159 N N 5.024 123.773 118.700 0.082 0.000 2.443 159 N HA 0.802 5.543 4.740 0.001 0.000 0.295 159 N C -1.193 174.371 175.510 0.091 0.000 1.076 159 N CA -0.206 52.875 53.050 0.052 0.000 0.919 159 N CB 1.909 40.437 38.487 0.068 0.000 1.176 159 N HN 0.597 nan 8.380 nan 0.000 0.487 160 L N 1.730 122.965 121.223 0.020 0.000 2.434 160 L HA 0.542 4.882 4.340 0.001 0.000 0.260 160 L C -2.513 174.302 176.870 -0.091 0.000 0.983 160 L CA -1.901 52.874 54.840 -0.109 0.000 0.820 160 L CB 3.140 45.215 42.059 0.027 0.000 1.361 160 L HN 0.285 nan 8.230 nan 0.000 0.410 161 P HA 0.266 nan 4.420 nan 0.000 0.280 161 P C -0.569 176.683 177.300 -0.081 0.000 1.244 161 P CA -0.183 62.828 63.100 -0.148 0.000 0.784 161 P CB 0.926 32.486 31.700 -0.234 0.000 0.913 162 I N 2.598 123.155 120.570 -0.023 0.000 2.556 162 I HA 0.060 4.231 4.170 0.001 0.000 0.284 162 I C 0.648 176.704 176.117 -0.102 0.000 1.114 162 I CA -0.146 61.102 61.300 -0.086 0.000 1.418 162 I CB 0.528 38.433 38.000 -0.157 0.000 1.394 162 I HN 0.050 nan 8.210 nan 0.000 0.552 163 V N 6.093 125.947 119.914 -0.101 0.000 2.617 163 V HA 0.165 4.286 4.120 0.001 0.000 0.298 163 V C 0.217 176.271 176.094 -0.067 0.000 1.048 163 V CA -0.935 61.313 62.300 -0.087 0.000 0.964 163 V CB 1.588 33.351 31.823 -0.100 0.000 1.004 163 V HN 0.696 nan 8.190 nan 0.000 0.466 164 E N 3.837 124.007 120.200 -0.050 0.000 2.414 164 E HA 0.122 4.473 4.350 0.001 0.000 0.263 164 E C 1.292 177.893 176.600 0.002 0.000 1.000 164 E CA 0.323 56.705 56.400 -0.031 0.000 0.914 164 E CB 0.212 29.896 29.700 -0.026 0.000 0.948 164 E HN 0.631 nan 8.360 nan 0.000 0.444 165 R N 4.618 125.132 120.500 0.022 0.000 2.112 165 R HA -0.167 4.174 4.340 0.001 0.000 0.242 165 R C -0.320 176.022 176.300 0.070 0.000 1.137 165 R CA 2.469 58.607 56.100 0.065 0.000 0.944 165 R CB -2.706 27.636 30.300 0.069 0.000 0.857 165 R HN 0.545 nan 8.270 nan 0.000 0.435 166 P HA -0.118 nan 4.420 nan 0.000 0.216 166 P C 1.440 178.773 177.300 0.055 0.000 1.150 166 P CA 1.316 64.445 63.100 0.048 0.000 0.843 166 P CB -0.060 31.658 31.700 0.030 0.000 0.787 167 V N -1.129 118.810 119.914 0.042 0.000 2.453 167 V HA -0.223 3.898 4.120 0.001 0.000 0.247 167 V C 2.511 178.645 176.094 0.067 0.000 1.048 167 V CA 1.679 64.004 62.300 0.042 0.000 1.049 167 V CB -1.326 30.508 31.823 0.018 0.000 0.672 167 V HN 0.204 nan 8.190 nan 0.000 0.457 168 c N -0.042 118.604 118.600 0.076 0.000 2.432 168 c HA -0.177 4.393 4.570 0.001 0.000 0.277 168 c C 2.811 177.071 174.090 0.282 0.000 1.249 168 c CA 1.566 57.981 56.329 0.143 0.000 1.725 168 c CB -0.876 41.708 42.510 0.124 0.000 2.028 168 c HN 0.625 nan 8.230 nan 0.000 0.477 169 K N 0.823 121.348 120.400 0.208 0.000 2.063 169 K HA -0.202 4.118 4.320 0.001 0.000 0.208 169 K C 1.302 177.985 176.600 0.138 0.000 1.048 169 K CA 2.124 58.516 56.287 0.175 0.000 0.928 169 K CB -0.311 32.260 32.500 0.119 0.000 0.713 169 K HN 0.338 nan 8.250 nan 0.000 0.442 170 D N 0.169 120.635 120.400 0.110 0.000 2.310 170 D HA -0.093 4.548 4.640 0.001 0.000 0.212 170 D C 1.790 178.147 176.300 0.096 0.000 0.965 170 D CA 1.198 55.249 54.000 0.085 0.000 0.879 170 D CB 0.066 40.904 40.800 0.063 0.000 0.921 170 D HN 0.372 nan 8.370 nan 0.000 0.510 171 S N -1.744 114.035 115.700 0.132 0.000 2.527 171 S HA 0.026 4.497 4.470 0.001 0.000 0.222 171 S C 0.935 175.628 174.600 0.156 0.000 0.985 171 S CA 0.172 58.455 58.200 0.137 0.000 0.921 171 S CB 0.353 63.646 63.200 0.154 0.000 0.772 171 S HN 0.070 nan 8.310 nan 0.000 0.529 172 T N -0.358 114.293 114.554 0.162 0.000 2.889 172 T HA 0.507 4.858 4.350 0.001 0.000 0.315 172 T C 0.031 174.782 174.700 0.084 0.000 1.291 172 T CA -0.769 61.417 62.100 0.142 0.000 1.028 172 T CB 1.721 70.716 68.868 0.210 0.000 1.235 172 T HN 0.108 nan 8.240 nan 0.000 0.491 173 R N 1.605 122.133 120.500 0.046 0.000 2.200 173 R HA 0.319 4.660 4.340 0.001 0.000 0.208 173 R C 0.633 176.908 176.300 -0.041 0.000 1.033 173 R CA 0.214 56.317 56.100 0.004 0.000 1.000 173 R CB -0.101 30.195 30.300 -0.007 0.000 0.906 173 R HN 0.534 nan 8.270 nan 0.000 0.462 174 I N 1.600 122.124 120.570 -0.076 0.000 2.872 174 I HA -0.093 4.078 4.170 0.001 0.000 0.291 174 I C 1.108 177.130 176.117 -0.158 0.000 1.216 174 I CA 0.574 61.745 61.300 -0.214 0.000 1.424 174 I CB 0.401 38.093 38.000 -0.514 0.000 1.351 174 I HN 0.210 nan 8.210 nan 0.000 0.592 175 R N 7.682 128.072 120.500 -0.183 0.000 2.288 175 R HA 0.466 4.807 4.340 0.001 0.000 0.330 175 R C -0.462 175.780 176.300 -0.095 0.000 1.069 175 R CA -0.350 55.684 56.100 -0.109 0.000 0.941 175 R CB -0.828 29.407 30.300 -0.109 0.000 0.998 175 R HN 0.679 nan 8.270 nan 0.000 0.452 176 I N -0.786 119.785 120.570 0.002 0.000 2.499 176 I HA 0.733 4.904 4.170 0.001 0.000 0.296 176 I C 0.405 176.579 176.117 0.095 0.000 0.992 176 I CA -0.598 60.758 61.300 0.092 0.000 1.297 176 I CB 2.364 40.474 38.000 0.183 0.000 1.410 176 I HN 0.464 nan 8.210 nan 0.000 0.507 177 T N 1.340 115.971 114.554 0.129 0.000 2.927 177 T HA 0.269 4.619 4.350 0.001 0.000 0.286 177 T C 0.461 175.241 174.700 0.134 0.000 1.040 177 T CA -0.421 61.736 62.100 0.095 0.000 1.010 177 T CB 1.491 70.390 68.868 0.052 0.000 1.177 177 T HN 0.728 nan 8.240 nan 0.000 0.546 178 D N 1.255 121.706 120.400 0.084 0.000 2.371 178 D HA 0.037 4.678 4.640 0.001 0.000 0.221 178 D C 0.949 177.291 176.300 0.070 0.000 0.986 178 D CA 0.524 54.571 54.000 0.077 0.000 0.899 178 D CB 0.076 40.887 40.800 0.017 0.000 0.902 178 D HN 0.349 nan 8.370 nan 0.000 0.530 179 N N -0.095 118.660 118.700 0.090 0.000 2.314 179 N HA 0.108 4.849 4.740 0.001 0.000 0.200 179 N C 0.201 175.860 175.510 0.249 0.000 1.135 179 N CA 0.223 53.338 53.050 0.107 0.000 0.835 179 N CB 0.514 39.019 38.487 0.030 0.000 0.989 179 N HN 0.298 nan 8.380 nan 0.000 0.478 180 M N -0.280 119.506 119.600 0.311 0.000 2.667 180 M HA 0.546 5.027 4.480 0.001 0.000 0.286 180 M C -1.201 175.345 176.300 0.409 0.000 1.270 180 M CA -1.124 54.377 55.300 0.333 0.000 0.826 180 M CB 2.488 35.321 32.600 0.388 0.000 1.743 180 M HN -0.078 nan 8.290 nan 0.000 0.460 181 F N -0.365 119.693 119.950 0.180 0.000 2.668 181 F HA 0.840 5.367 4.527 0.001 0.000 0.309 181 F C -1.309 174.357 175.800 -0.223 0.000 1.117 181 F CA -1.562 56.437 58.000 -0.002 0.000 0.951 181 F CB 0.782 39.719 39.000 -0.105 0.000 1.323 181 F HN 0.939 nan 8.300 nan 0.000 0.451 182 c N 1.928 120.379 118.600 -0.249 0.000 2.614 182 c HA 1.029 5.600 4.570 0.001 0.000 0.320 182 c C -0.527 173.423 174.090 -0.233 0.000 1.200 182 c CA -0.000 55.937 56.329 -0.654 0.000 1.700 182 c CB 0.676 42.310 42.510 -1.461 0.000 2.275 182 c HN 1.657 nan 8.230 nan 0.000 0.492 183 A N 2.015 124.711 122.820 -0.207 0.000 2.459 183 A HA 0.727 5.048 4.320 0.001 0.000 0.296 183 A C -1.551 175.990 177.584 -0.072 0.000 1.039 183 A CA -0.390 51.569 52.037 -0.129 0.000 0.698 183 A CB 0.659 19.527 19.000 -0.219 0.000 1.261 183 A HN 0.886 nan 8.150 nan 0.000 0.405 184 Y N 1.278 121.598 120.300 0.033 0.000 2.301 184 Y HA 0.322 4.873 4.550 0.001 0.000 0.325 184 Y C 1.495 177.406 175.900 0.018 0.000 1.203 184 Y CA -0.018 58.098 58.100 0.027 0.000 1.255 184 Y CB 1.439 39.917 38.460 0.029 0.000 1.232 184 Y HN 0.713 nan 8.280 nan 0.000 0.501 185 K N 1.320 121.836 120.400 0.192 0.000 2.393 185 K HA 0.062 4.383 4.320 0.001 0.000 0.193 185 K C 0.034 176.699 176.600 0.108 0.000 1.026 185 K CA 0.017 56.371 56.287 0.111 0.000 1.064 185 K CB 0.087 32.634 32.500 0.079 0.000 0.833 185 K HN 0.641 nan 8.250 nan 0.000 0.521 186 K N 1.286 121.431 120.400 -0.425 0.000 2.309 186 K HA -0.255 4.065 4.320 0.001 0.000 0.278 186 K C 0.117 176.438 176.600 -0.466 0.000 1.430 186 K CA 1.117 57.016 56.287 -0.647 0.000 1.240 186 K CB 0.032 31.739 32.500 -1.321 0.000 0.662 186 K HN 0.196 nan 8.250 nan 0.000 0.388 187 R N -0.446 119.928 120.500 -0.211 0.000 3.151 187 R HA 0.734 5.074 4.340 0.001 0.000 0.231 187 R C -0.193 176.211 176.300 0.173 0.000 1.511 187 R CA -0.577 55.548 56.100 0.041 0.000 1.047 187 R CB 1.760 32.072 30.300 0.020 0.000 1.565 187 R HN 0.858 nan 8.270 nan 0.000 0.513 188 G N 0.772 109.664 108.800 0.154 0.000 2.525 188 G HA2 0.187 4.147 3.960 0.001 0.000 0.685 188 G HA3 0.187 4.147 3.960 0.001 0.000 0.685 188 G C -1.841 173.151 174.900 0.153 0.000 1.285 188 G CA -0.386 44.807 45.100 0.154 0.000 0.849 188 G HN 0.651 nan 8.290 nan 0.000 0.653 189 D N -0.773 119.701 120.400 0.124 0.000 2.912 189 D HA 0.704 5.345 4.640 0.001 0.000 0.263 189 D C 0.298 176.659 176.300 0.102 0.000 1.152 189 D CA 0.765 54.835 54.000 0.117 0.000 0.728 189 D CB 1.073 41.921 40.800 0.080 0.000 1.337 189 D HN 1.484 nan 8.370 nan 0.000 0.435 190 A N 0.343 123.221 122.820 0.097 0.000 2.280 190 A HA 0.731 5.052 4.320 0.001 0.000 0.268 190 A C 0.177 177.787 177.584 0.044 0.000 1.111 190 A CA -0.002 52.079 52.037 0.074 0.000 0.814 190 A CB 0.611 19.639 19.000 0.047 0.000 1.093 190 A HN 0.756 nan 8.150 nan 0.000 0.498 191 c N -2.752 115.878 118.600 0.050 0.000 3.292 191 c HA 0.696 5.267 4.570 0.001 0.000 0.369 191 c C 0.487 174.616 174.090 0.066 0.000 1.664 191 c CA 0.349 56.710 56.329 0.053 0.000 1.204 191 c CB 0.622 43.164 42.510 0.053 0.000 1.978 191 c HN 1.367 nan 8.230 nan 0.000 0.435 192 E N -0.156 120.084 120.200 0.068 0.000 2.452 192 E HA 0.387 4.738 4.350 0.001 0.000 0.261 192 E C 1.281 177.928 176.600 0.078 0.000 0.987 192 E CA 0.883 57.330 56.400 0.078 0.000 0.926 192 E CB -0.431 29.309 29.700 0.066 0.000 0.934 192 E HN 2.528 nan 8.360 nan 0.000 0.452 193 G N 1.559 110.411 108.800 0.088 0.000 2.284 193 G HA2 -0.262 3.698 3.960 0.001 0.000 0.230 193 G HA3 -0.262 3.698 3.960 0.001 0.000 0.230 193 G C 0.944 175.893 174.900 0.082 0.000 1.021 193 G CA 0.603 45.746 45.100 0.072 0.000 0.619 193 G HN 0.624 nan 8.290 nan 0.000 0.510 194 D N 1.336 121.791 120.400 0.092 0.000 2.355 194 D HA 0.192 4.832 4.640 0.001 0.000 0.218 194 D C 1.313 177.668 176.300 0.091 0.000 1.004 194 D CA 0.753 54.811 54.000 0.096 0.000 0.880 194 D CB 0.099 40.953 40.800 0.089 0.000 0.911 194 D HN 0.391 nan 8.370 nan 0.000 0.528 195 S N -0.560 115.192 115.700 0.087 0.000 2.558 195 S HA 0.312 4.783 4.470 0.001 0.000 0.288 195 S C 1.587 176.186 174.600 -0.002 0.000 1.318 195 S CA 0.677 58.910 58.200 0.054 0.000 1.056 195 S CB 1.141 64.350 63.200 0.015 0.000 0.853 195 S HN 0.461 nan 8.310 nan 0.000 0.505 196 G N 2.137 110.946 108.800 0.015 0.000 2.268 196 G HA2 -0.187 3.773 3.960 0.001 0.000 0.240 196 G HA3 -0.187 3.773 3.960 0.001 0.000 0.240 196 G C 0.429 175.402 174.900 0.120 0.000 1.010 196 G CA -0.153 44.972 45.100 0.043 0.000 0.618 196 G HN 1.156 nan 8.290 nan 0.000 0.516 197 G N 1.735 110.618 108.800 0.139 0.000 2.491 197 G HA2 0.516 4.477 3.960 0.001 0.000 0.242 197 G HA3 0.516 4.477 3.960 0.001 0.000 0.242 197 G C -1.646 173.394 174.900 0.234 0.000 1.266 197 G CA 0.103 45.313 45.100 0.183 0.000 0.844 197 G HN 0.401 nan 8.290 nan 0.000 0.571 198 P HA 0.265 nan 4.420 nan 0.000 0.277 198 P C -1.180 176.304 177.300 0.307 0.000 1.240 198 P CA -0.471 62.790 63.100 0.268 0.000 0.798 198 P CB 1.199 33.037 31.700 0.230 0.000 0.979 199 F N 4.033 124.084 119.950 0.168 0.000 2.434 199 F HA 0.412 4.940 4.527 0.001 0.000 0.355 199 F C -0.713 175.153 175.800 0.110 0.000 1.115 199 F CA -0.799 57.255 58.000 0.089 0.000 1.010 199 F CB 0.865 39.814 39.000 -0.085 0.000 1.234 199 F HN 0.189 nan 8.300 nan 0.000 0.439 200 V N 4.065 123.875 119.914 -0.172 0.000 2.881 200 V HA 0.723 4.844 4.120 0.001 0.000 0.316 200 V C -0.675 175.415 176.094 -0.007 0.000 1.070 200 V CA -0.909 61.398 62.300 0.010 0.000 0.976 200 V CB 2.076 33.984 31.823 0.142 0.000 1.038 200 V HN 0.832 nan 8.190 nan 0.000 0.446 201 M N 2.324 122.018 119.600 0.157 0.000 2.386 201 M HA 0.506 4.986 4.480 0.001 0.000 0.293 201 M C -0.905 175.370 176.300 -0.041 0.000 1.120 201 M CA -0.494 54.837 55.300 0.052 0.000 0.909 201 M CB 2.700 35.298 32.600 -0.004 0.000 1.661 201 M HN 0.790 nan 8.290 nan 0.000 0.452 202 K N 1.145 121.287 120.400 -0.430 0.000 2.227 202 K HA 0.421 4.742 4.320 0.001 0.000 0.280 202 K C 0.011 176.394 176.600 -0.363 0.000 1.041 202 K CA -0.117 55.719 56.287 -0.753 0.000 0.905 202 K CB 1.567 33.235 32.500 -1.387 0.000 1.068 202 K HN 0.740 nan 8.250 nan 0.000 0.470 203 S N 3.227 118.819 115.700 -0.180 0.000 3.145 203 S HA -0.058 4.413 4.470 0.001 0.000 0.174 203 S C 0.553 175.078 174.600 -0.126 0.000 0.981 203 S CA 0.735 58.882 58.200 -0.089 0.000 1.620 203 S CB -0.379 62.886 63.200 0.109 0.000 0.569 203 S HN 1.004 nan 8.310 nan 0.000 0.523 204 N N 0.821 119.509 118.700 -0.021 0.000 2.300 204 N HA -0.380 4.360 4.740 0.001 0.000 0.235 204 N C 0.415 175.895 175.510 -0.051 0.000 1.305 204 N CA 1.293 54.332 53.050 -0.018 0.000 0.781 204 N CB -2.566 35.933 38.487 0.021 0.000 1.217 204 N HN 1.193 nan 8.380 nan 0.000 0.603 205 N N -0.835 117.810 118.700 -0.092 0.000 2.708 205 N HA -0.270 4.471 4.740 0.001 0.000 0.251 205 N C 0.071 175.467 175.510 -0.190 0.000 1.123 205 N CA 1.809 54.768 53.050 -0.151 0.000 0.739 205 N CB -1.873 36.554 38.487 -0.100 0.000 1.113 205 N HN 0.747 nan 8.380 nan 0.000 0.561 206 R N -1.768 118.622 120.500 -0.184 0.000 2.540 206 R HA 0.609 4.950 4.340 0.001 0.000 0.287 206 R C -0.671 175.409 176.300 -0.366 0.000 0.980 206 R CA -0.591 55.362 56.100 -0.245 0.000 0.966 206 R CB 0.759 30.865 30.300 -0.323 0.000 1.106 206 R HN 0.482 nan 8.270 nan 0.000 0.480 207 W N 1.846 122.951 121.300 -0.325 0.000 2.315 207 W HA 0.266 4.927 4.660 0.001 0.000 0.316 207 W C -0.439 175.732 176.519 -0.580 0.000 1.211 207 W CA 0.068 57.214 57.345 -0.332 0.000 1.201 207 W CB 0.502 29.768 29.460 -0.325 0.000 1.184 207 W HN 0.397 nan 8.180 nan 0.000 0.544 208 Y N 1.199 121.483 120.300 -0.026 0.000 2.409 208 Y HA 0.218 4.769 4.550 0.001 0.000 0.343 208 Y C 0.107 175.985 175.900 -0.037 0.000 0.973 208 Y CA -1.366 56.690 58.100 -0.073 0.000 1.064 208 Y CB 1.843 40.264 38.460 -0.064 0.000 1.207 208 Y HN 0.316 nan 8.280 nan 0.000 0.452 209 Q N 3.534 123.401 119.800 0.111 0.000 2.337 209 Q HA 0.232 4.572 4.340 0.001 0.000 0.255 209 Q C -0.111 176.023 176.000 0.223 0.000 0.997 209 Q CA -0.380 55.503 55.803 0.133 0.000 0.925 209 Q CB 0.664 29.453 28.738 0.085 0.000 1.212 209 Q HN 0.765 nan 8.270 nan 0.000 0.436 210 M N 2.116 121.884 119.600 0.279 0.000 2.492 210 M HA 0.318 4.798 4.480 0.001 0.000 0.255 210 M C 0.611 177.150 176.300 0.398 0.000 1.139 210 M CA 0.403 55.855 55.300 0.253 0.000 1.096 210 M CB 0.508 33.191 32.600 0.138 0.000 1.360 210 M HN 0.584 nan 8.290 nan 0.000 0.480 211 G N 0.658 109.762 108.800 0.507 0.000 2.690 211 G HA2 0.738 4.698 3.960 0.001 0.000 0.291 211 G HA3 0.738 4.698 3.960 0.001 0.000 0.291 211 G C -1.531 173.596 174.900 0.378 0.000 1.403 211 G CA -0.588 44.790 45.100 0.464 0.000 0.864 211 G HN 0.121 nan 8.290 nan 0.000 0.480 212 I N 0.385 121.134 120.570 0.298 0.000 2.545 212 I HA 0.295 4.465 4.170 0.001 0.000 0.292 212 I C -0.026 176.221 176.117 0.216 0.000 1.040 212 I CA -1.156 60.301 61.300 0.262 0.000 1.068 212 I CB 2.441 40.555 38.000 0.190 0.000 1.251 212 I HN 0.143 nan 8.210 nan 0.000 0.424 213 V N 4.745 124.777 119.914 0.198 0.000 2.458 213 V HA -0.016 4.105 4.120 0.001 0.000 0.287 213 V C 0.884 176.977 176.094 -0.002 0.000 1.009 213 V CA 0.741 63.024 62.300 -0.028 0.000 1.091 213 V CB 0.659 32.512 31.823 0.049 0.000 0.960 213 V HN 0.995 nan 8.190 nan 0.000 0.476 214 S N 5.560 121.217 115.700 -0.072 0.000 3.066 214 S HA 0.299 4.769 4.470 0.001 0.000 0.235 214 S C 0.086 174.876 174.600 0.317 0.000 0.995 214 S CA -0.063 58.264 58.200 0.211 0.000 0.835 214 S CB 0.539 63.899 63.200 0.266 0.000 0.814 214 S HN 0.852 nan 8.310 nan 0.000 0.594 215 W N 0.019 121.293 121.300 -0.044 0.000 3.025 215 W HA 0.678 5.339 4.660 0.001 0.000 0.343 215 W C -0.476 176.043 176.519 -0.000 0.000 1.246 215 W CA -0.624 56.694 57.345 -0.044 0.000 1.178 215 W CB 0.414 29.825 29.460 -0.082 0.000 1.463 215 W HN 0.521 nan 8.180 nan 0.000 0.578 216 G N 0.271 109.244 108.800 0.289 0.000 2.506 216 G HA2 0.496 4.456 3.960 0.001 0.000 0.292 216 G HA3 0.496 4.456 3.960 0.001 0.000 0.292 216 G C -2.001 173.050 174.900 0.252 0.000 1.425 216 G CA -0.852 44.352 45.100 0.173 0.000 0.788 216 G HN 0.512 nan 8.290 nan 0.000 0.490 220 c N 0.477 119.108 118.600 0.052 0.000 3.246 220 c HA 0.812 5.382 4.570 0.001 0.000 0.204 220 c C 0.240 174.360 174.090 0.050 0.000 1.879 220 c CA -0.407 55.951 56.329 0.049 0.000 1.318 220 c CB -1.283 41.255 42.510 0.047 0.000 2.288 220 c HN 0.612 nan 8.230 nan 0.000 0.530 221 R N 0.554 121.086 120.500 0.054 0.000 3.513 221 R HA 0.096 4.437 4.340 0.001 0.000 0.243 221 R C -1.925 174.407 176.300 0.053 0.000 1.033 221 R CA -0.508 55.623 56.100 0.051 0.000 1.083 221 R CB 0.737 31.069 30.300 0.053 0.000 1.246 221 R HN 0.336 nan 8.270 nan 0.000 0.526 222 D N 1.109 121.538 120.400 0.048 0.000 2.401 222 D HA 0.183 4.824 4.640 0.001 0.000 0.254 222 D C 1.183 177.513 176.300 0.050 0.000 1.192 222 D CA 2.222 56.251 54.000 0.049 0.000 0.885 222 D CB 1.370 42.195 40.800 0.041 0.000 1.147 222 D HN 0.811 nan 8.370 nan 0.000 0.478 223 G N 2.603 111.434 108.800 0.053 0.000 2.254 223 G HA2 -0.223 3.737 3.960 0.001 0.000 0.225 223 G HA3 -0.223 3.737 3.960 0.001 0.000 0.225 223 G C 0.441 175.378 174.900 0.061 0.000 1.003 223 G CA -0.194 44.938 45.100 0.053 0.000 0.622 223 G HN 0.391 nan 8.290 nan 0.000 0.507 224 K N 0.407 120.845 120.400 0.063 0.000 2.087 224 K HA 0.840 5.160 4.320 0.001 0.000 0.255 224 K C 0.145 176.768 176.600 0.038 0.000 0.988 224 K CA -0.582 55.749 56.287 0.073 0.000 0.915 224 K CB 1.355 33.902 32.500 0.079 0.000 1.043 224 K HN 0.415 nan 8.250 nan 0.000 0.457 225 I N 0.002 120.578 120.570 0.011 0.000 2.607 225 I HA 0.253 4.423 4.170 0.001 0.000 0.290 225 I C 0.473 176.439 176.117 -0.251 0.000 1.129 225 I CA -1.085 60.142 61.300 -0.121 0.000 1.042 225 I CB 2.260 40.130 38.000 -0.216 0.000 1.242 225 I HN 0.541 nan 8.210 nan 0.000 0.421 226 G N 4.222 112.880 108.800 -0.236 0.000 2.491 226 G HA2 0.432 4.393 3.960 0.001 0.000 0.242 226 G HA3 0.432 4.393 3.960 0.001 0.000 0.242 226 G C -1.014 173.445 174.900 -0.735 0.000 1.266 226 G CA 0.106 44.995 45.100 -0.353 0.000 0.844 226 G HN 0.315 nan 8.290 nan 0.000 0.571 227 F N -0.102 119.272 119.950 -0.960 0.000 2.492 227 F HA 0.612 5.139 4.527 0.001 0.000 0.327 227 F C -0.413 174.716 175.800 -1.119 0.000 1.079 227 F CA -0.414 56.953 58.000 -1.055 0.000 0.967 227 F CB 2.202 40.164 39.000 -1.730 0.000 1.169 227 F HN 0.338 nan 8.300 nan 0.000 0.472 228 Y N -0.502 119.397 120.300 -0.669 0.000 2.512 228 Y HA 0.406 4.956 4.550 0.001 0.000 0.348 228 Y C -0.004 175.624 175.900 -0.453 0.000 0.990 228 Y CA -1.452 56.254 58.100 -0.656 0.000 1.033 228 Y CB 1.665 39.373 38.460 -1.254 0.000 1.259 228 Y HN 0.389 nan 8.280 nan 0.000 0.461 229 T N 2.393 116.945 114.554 -0.003 0.000 2.834 229 T HA -0.035 4.316 4.350 0.001 0.000 0.298 229 T C -0.118 174.731 174.700 0.249 0.000 0.966 229 T CA -0.097 62.086 62.100 0.139 0.000 1.141 229 T CB -0.165 68.798 68.868 0.159 0.000 0.905 229 T HN 0.470 nan 8.240 nan 0.000 0.535 230 H N 4.763 123.979 119.070 0.244 0.000 3.224 230 H HA 0.128 4.685 4.556 0.001 0.000 0.265 230 H C 1.123 176.627 175.328 0.294 0.000 1.461 230 H CA -0.568 55.712 56.048 0.385 0.000 1.509 230 H CB -0.370 29.594 29.762 0.337 0.000 1.686 230 H HN 0.409 nan 8.280 nan 0.000 0.514 231 V N 5.600 125.798 119.914 0.473 0.000 2.250 231 V HA -0.336 3.785 4.120 0.001 0.000 0.250 231 V C 2.223 178.566 176.094 0.415 0.000 1.060 231 V CA 2.140 64.674 62.300 0.390 0.000 1.030 231 V CB -0.924 31.097 31.823 0.331 0.000 0.643 231 V HN 0.579 nan 8.190 nan 0.000 0.445 232 F N 1.818 121.982 119.950 0.356 0.000 2.126 232 F HA -0.231 4.297 4.527 0.001 0.000 0.299 232 F C 2.519 178.433 175.800 0.190 0.000 1.096 232 F CA 2.301 60.457 58.000 0.260 0.000 1.255 232 F CB -0.634 38.515 39.000 0.250 0.000 0.997 232 F HN 0.106 nan 8.300 nan 0.000 0.479 233 R N 0.522 121.066 120.500 0.073 0.000 2.328 233 R HA 0.096 4.437 4.340 0.001 0.000 0.207 233 R C 1.618 177.863 176.300 -0.093 0.000 1.056 233 R CA 1.697 57.679 56.100 -0.197 0.000 1.016 233 R CB -1.691 28.384 30.300 -0.374 0.000 0.872 233 R HN 0.561 nan 8.270 nan 0.000 0.471 234 L N -0.838 120.403 121.223 0.030 0.000 2.906 234 L HA 0.198 4.538 4.340 0.001 0.000 0.255 234 L C 1.988 178.973 176.870 0.192 0.000 1.166 234 L CA 0.222 55.146 54.840 0.141 0.000 0.977 234 L CB 0.791 42.963 42.059 0.188 0.000 1.313 234 L HN 0.321 nan 8.230 nan 0.000 0.549 235 K N 1.877 122.298 120.400 0.034 0.000 2.097 235 K HA -0.167 4.153 4.320 0.001 0.000 0.206 235 K C 2.264 178.860 176.600 -0.006 0.000 1.049 235 K CA 2.013 58.310 56.287 0.016 0.000 0.933 235 K CB -0.029 32.428 32.500 -0.071 0.000 0.717 235 K HN 0.102 nan 8.250 nan 0.000 0.442 236 K N 0.343 120.729 120.400 -0.024 0.000 2.147 236 K HA -0.150 4.170 4.320 0.001 0.000 0.205 236 K C 1.778 178.395 176.600 0.029 0.000 1.049 236 K CA 1.495 57.772 56.287 -0.018 0.000 0.936 236 K CB -1.448 31.040 32.500 -0.020 0.000 0.722 236 K HN 0.641 nan 8.250 nan 0.000 0.446 237 W N 0.439 121.713 121.300 -0.044 0.000 2.388 237 W HA 0.017 4.678 4.660 0.001 0.000 0.294 237 W C 1.600 178.058 176.519 -0.102 0.000 1.212 237 W CA 1.177 58.488 57.345 -0.056 0.000 1.271 237 W CB -0.010 29.455 29.460 0.007 0.000 1.126 237 W HN 0.217 nan 8.180 nan 0.000 0.535 238 I N 0.756 121.256 120.570 -0.116 0.000 2.179 238 I HA -0.370 3.800 4.170 0.001 0.000 0.242 238 I C 2.599 178.415 176.117 -0.501 0.000 1.088 238 I CA 1.868 62.927 61.300 -0.402 0.000 1.357 238 I CB -0.620 37.321 38.000 -0.099 0.000 1.051 238 I HN 0.063 nan 8.210 nan 0.000 0.409 239 Q N 0.605 120.223 119.800 -0.303 0.000 2.050 239 Q HA -0.260 4.081 4.340 0.001 0.000 0.202 239 Q C 2.634 178.437 176.000 -0.328 0.000 0.980 239 Q CA 2.490 58.124 55.803 -0.281 0.000 0.840 239 Q CB -0.352 28.291 28.738 -0.159 0.000 0.898 239 Q HN 0.550 nan 8.270 nan 0.000 0.424 240 K N 0.525 120.742 120.400 -0.305 0.000 2.001 240 K HA -0.176 4.145 4.320 0.001 0.000 0.214 240 K C 2.081 178.445 176.600 -0.393 0.000 1.050 240 K CA 1.927 58.047 56.287 -0.278 0.000 0.934 240 K CB -1.530 30.843 32.500 -0.212 0.000 0.718 240 K HN 0.114 nan 8.250 nan 0.000 0.443 241 V N 1.514 121.029 119.914 -0.664 0.000 2.233 241 V HA -0.283 3.837 4.120 0.001 0.000 0.247 241 V C 2.535 178.206 176.094 -0.706 0.000 1.050 241 V CA 2.139 63.978 62.300 -0.768 0.000 1.010 241 V CB -0.461 30.614 31.823 -1.246 0.000 0.637 241 V HN 0.563 nan 8.190 nan 0.000 0.444 242 I N 0.932 120.979 120.570 -0.872 0.000 2.118 242 I HA -0.261 3.909 4.170 0.001 0.000 0.241 242 I C 2.312 178.193 176.117 -0.394 0.000 1.070 242 I CA 2.325 63.084 61.300 -0.902 0.000 1.327 242 I CB -1.283 36.125 38.000 -0.988 0.000 1.034 242 I HN 0.544 nan 8.210 nan 0.000 0.405 243 D N 0.530 120.746 120.400 -0.306 0.000 2.332 243 D HA 0.163 4.804 4.640 0.001 0.000 0.244 243 D C 0.913 177.150 176.300 -0.106 0.000 1.136 243 D CA -0.072 53.834 54.000 -0.157 0.000 0.884 243 D CB -0.359 40.360 40.800 -0.135 0.000 0.906 243 D HN 0.440 nan 8.370 nan 0.000 0.520 244 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 244 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 244 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 244 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481