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 3hn5_1_A DATA FIRST_RESID 30 DATA SEQUENCE ESXLTGRVXY NGEALQLRGN EAVQLQLYQH GYAKHDPINV YVNQDGXYSA DATA SEQUENCE NLFDGEYQXI TKSGNGPWTS EGRDTINVTV AGNTVQDVEV TPYYLVRDAQ DATA SEQUENCE XTLEGNKVNA SFKVEKVAGG GIDRVFFXLS TTQFVNDAEH NVDRYDETDN DATA SEQUENCE LDAYDETGKL YTFATRDYTD NSXFQTALKR GTLFGRICIW PKGSDQGIYS DATA SEQUENCE KVIRLK 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.553 176.600 -0.078 0.000 1.382 30 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 30 E CB 0.000 29.521 29.700 -0.299 0.000 0.812 34 T N 1.187 115.613 114.554 -0.213 0.000 2.901 34 T HA 1.063 5.413 4.350 0.001 0.000 0.293 34 T C -0.142 174.099 174.700 -0.765 0.000 1.084 34 T CA -0.232 61.531 62.100 -0.562 0.000 1.008 34 T CB 2.150 70.821 68.868 -0.330 0.000 1.170 34 T HN 1.550 nan 8.240 nan 0.000 0.509 35 G N 0.541 108.633 108.800 -1.180 0.000 2.325 35 G HA2 0.555 4.515 3.960 0.001 0.000 0.295 35 G HA3 0.555 4.515 3.960 0.001 0.000 0.295 35 G C -2.017 172.657 174.900 -0.376 0.000 1.274 35 G CA -1.127 43.618 45.100 -0.591 0.000 0.857 35 G HN 0.825 nan 8.290 nan 0.000 0.499 36 R N -0.886 119.591 120.500 -0.039 0.000 2.686 36 R HA 0.704 5.045 4.340 0.001 0.000 0.283 36 R C -0.399 175.955 176.300 0.090 0.000 0.978 36 R CA -0.731 55.394 56.100 0.041 0.000 0.897 36 R CB 2.599 32.898 30.300 -0.002 0.000 1.192 36 R HN 0.401 nan 8.270 nan 0.000 0.457 40 N N 4.026 122.356 118.700 -0.617 0.000 2.727 40 N HA -0.146 4.595 4.740 0.001 0.000 0.249 40 N C 0.839 176.164 175.510 -0.308 0.000 1.048 40 N CA 2.808 55.495 53.050 -0.605 0.000 0.714 40 N CB -1.148 36.707 38.487 -1.053 0.000 0.959 40 N HN 2.022 nan 8.380 nan 0.000 0.544 41 G N -1.395 107.295 108.800 -0.184 0.000 2.194 41 G HA2 -0.291 3.669 3.960 0.001 0.000 0.236 41 G HA3 -0.291 3.669 3.960 0.001 0.000 0.236 41 G C -0.217 174.645 174.900 -0.062 0.000 0.987 41 G CA 0.360 45.398 45.100 -0.105 0.000 0.635 41 G HN 0.692 nan 8.290 nan 0.000 0.520 42 E N 0.558 120.729 120.200 -0.049 0.000 2.199 42 E HA 0.674 5.024 4.350 0.001 0.000 0.265 42 E C 0.487 177.109 176.600 0.038 0.000 0.882 42 E CA -0.287 56.115 56.400 0.004 0.000 0.759 42 E CB 1.305 31.022 29.700 0.028 0.000 1.148 42 E HN 0.747 nan 8.360 nan 0.000 0.412 43 A N 5.014 127.854 122.820 0.035 0.000 2.511 43 A HA 0.193 4.513 4.320 0.001 0.000 0.242 43 A C 0.088 177.722 177.584 0.084 0.000 1.069 43 A CA -0.084 51.983 52.037 0.050 0.000 0.763 43 A CB 0.113 19.135 19.000 0.037 0.000 1.001 43 A HN 0.686 nan 8.150 nan 0.000 0.498 44 L N 2.001 123.290 121.223 0.110 0.000 2.436 44 L HA 0.180 4.520 4.340 0.001 0.000 0.265 44 L C 0.451 177.407 176.870 0.144 0.000 1.168 44 L CA -0.391 54.540 54.840 0.151 0.000 0.815 44 L CB 0.445 42.633 42.059 0.215 0.000 1.109 44 L HN 0.648 nan 8.230 nan 0.000 0.462 45 Q N 3.887 123.776 119.800 0.149 0.000 2.360 45 Q HA 0.536 4.876 4.340 0.001 0.000 0.254 45 Q C -0.651 175.468 176.000 0.197 0.000 0.975 45 Q CA -0.065 55.818 55.803 0.134 0.000 0.912 45 Q CB 1.685 30.500 28.738 0.129 0.000 1.212 45 Q HN 0.482 nan 8.270 nan 0.000 0.452 46 L N 0.545 121.835 121.223 0.111 0.000 2.235 46 L HA 0.509 4.850 4.340 0.001 0.000 0.260 46 L C 1.681 178.461 176.870 -0.150 0.000 1.025 46 L CA -0.907 54.007 54.840 0.123 0.000 0.836 46 L CB 1.143 43.293 42.059 0.152 0.000 1.395 46 L HN 0.491 nan 8.230 nan 0.000 0.443 47 R N 0.485 120.944 120.500 -0.068 0.000 2.073 47 R HA 0.044 4.385 4.340 0.001 0.000 0.234 47 R C 0.721 176.947 176.300 -0.125 0.000 1.134 47 R CA 1.372 57.361 56.100 -0.185 0.000 0.952 47 R CB -0.197 30.147 30.300 0.073 0.000 0.850 47 R HN 0.912 nan 8.270 nan 0.000 0.433 48 G N -0.399 108.385 108.800 -0.026 0.000 2.660 48 G HA2 -0.267 3.693 3.960 0.001 0.000 0.215 48 G HA3 -0.267 3.693 3.960 0.001 0.000 0.215 48 G C -0.821 174.066 174.900 -0.022 0.000 1.345 48 G CA -0.230 44.865 45.100 -0.008 0.000 0.877 48 G HN 0.535 nan 8.290 nan 0.000 0.549 49 N N 0.391 119.052 118.700 -0.065 0.000 2.686 49 N HA -0.189 4.551 4.740 0.001 0.000 0.261 49 N C 0.753 176.172 175.510 -0.152 0.000 1.001 49 N CA 2.065 55.041 53.050 -0.123 0.000 0.764 49 N CB -0.479 37.950 38.487 -0.097 0.000 0.898 49 N HN 1.196 nan 8.380 nan 0.000 0.544 50 E N -3.838 116.215 120.200 -0.244 0.000 3.628 50 E HA -0.268 4.082 4.350 0.001 0.000 0.309 50 E C 0.958 177.599 176.600 0.069 0.000 0.839 50 E CA 1.230 57.430 56.400 -0.332 0.000 1.123 50 E CB -1.557 27.821 29.700 -0.537 0.000 1.568 50 E HN 0.698 nan 8.360 nan 0.000 0.440 51 A N -0.410 122.458 122.820 0.080 0.000 2.021 51 A HA 0.287 4.608 4.320 0.001 0.000 0.216 51 A C 0.887 178.550 177.584 0.131 0.000 1.163 51 A CA 1.027 53.129 52.037 0.107 0.000 0.676 51 A CB 0.712 19.765 19.000 0.089 0.000 0.818 51 A HN 0.072 nan 8.150 nan 0.000 0.453 52 V N 0.698 120.715 119.914 0.172 0.000 2.487 52 V HA 0.419 4.540 4.120 0.001 0.000 0.298 52 V C -0.839 175.389 176.094 0.222 0.000 1.028 52 V CA -0.548 61.851 62.300 0.165 0.000 0.860 52 V CB 1.346 33.266 31.823 0.162 0.000 0.991 52 V HN 0.547 nan 8.190 nan 0.000 0.427 53 Q N 3.963 123.852 119.800 0.149 0.000 2.375 53 Q HA 0.747 5.088 4.340 0.001 0.000 0.271 53 Q C -1.281 174.743 176.000 0.038 0.000 1.074 53 Q CA -0.576 55.246 55.803 0.031 0.000 0.808 53 Q CB 3.013 31.721 28.738 -0.051 0.000 1.327 53 Q HN 0.608 nan 8.270 nan 0.000 0.441 54 L N 0.967 122.150 121.223 -0.066 0.000 2.332 54 L HA 0.539 4.880 4.340 0.001 0.000 0.269 54 L C -0.328 176.468 176.870 -0.124 0.000 1.016 54 L CA -0.959 53.829 54.840 -0.087 0.000 0.809 54 L CB 1.472 43.392 42.059 -0.232 0.000 1.280 54 L HN 0.468 nan 8.230 nan 0.000 0.447 55 Q N 1.686 121.447 119.800 -0.065 0.000 2.353 55 Q HA 0.625 4.966 4.340 0.001 0.000 0.268 55 Q C -1.473 174.480 176.000 -0.079 0.000 1.045 55 Q CA -0.570 55.172 55.803 -0.103 0.000 0.811 55 Q CB 3.038 31.776 28.738 -0.001 0.000 1.305 55 Q HN 0.430 nan 8.270 nan 0.000 0.447 56 L N 2.959 124.073 121.223 -0.181 0.000 2.325 56 L HA 0.497 4.837 4.340 0.001 0.000 0.281 56 L C -1.333 175.487 176.870 -0.084 0.000 1.004 56 L CA -0.728 54.090 54.840 -0.035 0.000 0.823 56 L CB 0.869 42.898 42.059 -0.050 0.000 1.236 56 L HN 0.584 nan 8.230 nan 0.000 0.415 57 Y N 1.935 122.314 120.300 0.132 0.000 2.341 57 Y HA 0.290 4.841 4.550 0.001 0.000 0.337 57 Y C 0.849 176.751 175.900 0.004 0.000 1.014 57 Y CA -0.384 57.769 58.100 0.088 0.000 1.111 57 Y CB 1.928 40.464 38.460 0.127 0.000 1.194 57 Y HN 0.549 nan 8.280 nan 0.000 0.462 58 Q N 0.691 120.463 119.800 -0.047 0.000 2.350 58 Q HA 0.098 4.438 4.340 0.001 0.000 0.225 58 Q C -0.142 175.554 176.000 -0.506 0.000 0.878 58 Q CA 0.373 55.936 55.803 -0.399 0.000 0.935 58 Q CB 0.579 28.917 28.738 -0.667 0.000 1.099 58 Q HN 0.853 nan 8.270 nan 0.000 0.527 59 H N -0.355 118.758 119.070 0.072 0.000 2.467 59 H HA 0.416 4.972 4.556 0.001 0.000 0.275 59 H C -0.078 175.286 175.328 0.060 0.000 1.131 59 H CA 0.022 56.095 56.048 0.040 0.000 0.989 59 H CB 1.019 30.792 29.762 0.018 0.000 1.696 59 H HN 0.249 nan 8.280 nan 0.000 0.574 60 G N -0.005 108.879 108.800 0.139 0.000 2.705 60 G HA2 -0.338 3.623 3.960 0.001 0.000 0.686 60 G HA3 -0.338 3.623 3.960 0.001 0.000 0.686 60 G C -0.055 174.897 174.900 0.087 0.000 1.285 60 G CA -0.394 44.767 45.100 0.102 0.000 0.800 60 G HN 0.286 nan 8.290 nan 0.000 0.611 61 Y N 1.531 121.709 120.300 -0.204 0.000 2.224 61 Y HA 0.048 4.599 4.550 0.001 0.000 0.289 61 Y C 3.026 178.833 175.900 -0.154 0.000 1.146 61 Y CA 3.098 60.932 58.100 -0.442 0.000 1.182 61 Y CB -0.481 37.752 38.460 -0.378 0.000 0.983 61 Y HN 1.034 nan 8.280 nan 0.000 0.524 62 A N -0.203 122.627 122.820 0.017 0.000 2.019 62 A HA -0.152 4.169 4.320 0.001 0.000 0.219 62 A C 2.154 179.805 177.584 0.112 0.000 1.164 62 A CA 1.419 53.480 52.037 0.040 0.000 0.644 62 A CB -0.404 18.637 19.000 0.068 0.000 0.805 62 A HN 0.263 nan 8.150 nan 0.000 0.449 63 K N -0.108 120.321 120.400 0.047 0.000 2.486 63 K HA -0.078 4.242 4.320 0.001 0.000 0.194 63 K C 0.111 176.472 176.600 -0.399 0.000 1.033 63 K CA 0.812 57.036 56.287 -0.106 0.000 1.004 63 K CB -0.390 32.095 32.500 -0.025 0.000 0.798 63 K HN 0.935 nan 8.250 nan 0.000 0.495 64 H N 0.356 119.482 119.070 0.093 0.000 2.655 64 H HA -0.151 4.405 4.556 0.001 0.000 0.313 64 H C -1.180 174.218 175.328 0.118 0.000 1.141 64 H CA 1.059 57.171 56.048 0.106 0.000 1.138 64 H CB -2.632 27.120 29.762 -0.017 0.000 1.446 64 H HN 0.289 nan 8.280 nan 0.000 0.415 65 D N -0.334 120.105 120.400 0.065 0.000 2.861 65 D HA 0.307 4.948 4.640 0.001 0.000 0.357 65 D C -2.327 173.908 176.300 -0.108 0.000 1.250 65 D CA -1.425 52.559 54.000 -0.026 0.000 0.802 65 D CB 1.198 41.978 40.800 -0.032 0.000 1.141 65 D HN 0.348 nan 8.370 nan 0.000 0.489 66 P HA 0.372 nan 4.420 nan 0.000 0.278 66 P C 0.326 177.465 177.300 -0.268 0.000 1.258 66 P CA -0.625 62.132 63.100 -0.572 0.000 0.811 66 P CB 1.702 32.823 31.700 -0.965 0.000 1.063 67 I N 1.352 121.790 120.570 -0.221 0.000 2.474 67 I HA 0.134 4.305 4.170 0.001 0.000 0.287 67 I C 1.012 177.013 176.117 -0.192 0.000 1.048 67 I CA -0.332 60.883 61.300 -0.141 0.000 1.383 67 I CB 0.258 38.215 38.000 -0.073 0.000 1.412 67 I HN 0.390 nan 8.210 nan 0.000 0.531 68 N N 4.902 123.487 118.700 -0.191 0.000 2.479 68 N HA 0.468 5.208 4.740 0.001 0.000 0.285 68 N C -1.374 173.947 175.510 -0.314 0.000 1.075 68 N CA -0.359 52.524 53.050 -0.278 0.000 0.967 68 N CB 1.192 39.486 38.487 -0.323 0.000 1.137 68 N HN 0.271 nan 8.380 nan 0.000 0.472 69 V N 3.677 123.380 119.914 -0.352 0.000 2.577 69 V HA 0.343 4.463 4.120 0.001 0.000 0.303 69 V C -1.040 174.885 176.094 -0.283 0.000 1.042 69 V CA -0.707 61.433 62.300 -0.267 0.000 0.872 69 V CB 0.752 32.425 31.823 -0.249 0.000 0.998 69 V HN 0.588 nan 8.190 nan 0.000 0.423 70 Y N 2.721 123.037 120.300 0.028 0.000 2.320 70 Y HA 0.612 5.162 4.550 0.001 0.000 0.324 70 Y C 0.319 176.281 175.900 0.104 0.000 1.190 70 Y CA -0.700 57.432 58.100 0.053 0.000 1.215 70 Y CB 1.561 40.045 38.460 0.041 0.000 1.221 70 Y HN 0.370 nan 8.280 nan 0.000 0.486 71 V N 3.817 123.911 119.914 0.300 0.000 2.435 71 V HA 0.278 4.399 4.120 0.001 0.000 0.290 71 V C -0.154 176.058 176.094 0.196 0.000 1.030 71 V CA -1.111 61.342 62.300 0.254 0.000 0.881 71 V CB 1.152 33.130 31.823 0.258 0.000 0.983 71 V HN 0.899 nan 8.190 nan 0.000 0.445 72 N N 4.263 123.054 118.700 0.152 0.000 2.366 72 N HA 0.099 4.840 4.740 0.001 0.000 0.277 72 N C 1.084 176.641 175.510 0.078 0.000 1.275 72 N CA -0.506 52.602 53.050 0.096 0.000 0.964 72 N CB 0.245 38.777 38.487 0.074 0.000 1.167 72 N HN 0.620 nan 8.380 nan 0.000 0.568 73 Q N -1.291 118.535 119.800 0.042 0.000 2.291 73 Q HA -0.107 4.234 4.340 0.001 0.000 0.205 73 Q C -0.493 175.517 176.000 0.017 0.000 0.970 73 Q CA 1.469 57.272 55.803 -0.001 0.000 0.876 73 Q CB -0.328 28.388 28.738 -0.037 0.000 0.935 73 Q HN 0.656 nan 8.270 nan 0.000 0.455 74 D N 1.037 121.460 120.400 0.038 0.000 2.342 74 D HA 0.255 4.896 4.640 0.001 0.000 0.221 74 D C 0.575 176.912 176.300 0.062 0.000 1.101 74 D CA 0.812 54.837 54.000 0.041 0.000 0.837 74 D CB 0.608 41.423 40.800 0.025 0.000 0.938 74 D HN 0.404 nan 8.370 nan 0.000 0.508 78 S N 1.611 117.408 115.700 0.162 0.000 2.566 78 S HA 0.901 5.371 4.470 0.001 0.000 0.273 78 S C -1.675 173.003 174.600 0.130 0.000 1.157 78 S CA 0.153 58.385 58.200 0.053 0.000 0.938 78 S CB 0.970 64.157 63.200 -0.022 0.000 1.087 78 S HN 1.671 nan 8.310 nan 0.000 0.474 79 A N 4.094 126.971 122.820 0.094 0.000 2.356 79 A HA 0.747 5.067 4.320 0.001 0.000 0.310 79 A C -0.981 176.571 177.584 -0.054 0.000 1.075 79 A CA -0.857 51.191 52.037 0.018 0.000 0.746 79 A CB 0.949 19.943 19.000 -0.010 0.000 1.221 79 A HN 0.738 nan 8.150 nan 0.000 0.443 80 N N 1.881 120.533 118.700 -0.079 0.000 2.414 80 N HA 0.595 5.335 4.740 0.001 0.000 0.256 80 N C -0.972 174.423 175.510 -0.192 0.000 1.029 80 N CA 0.156 53.130 53.050 -0.127 0.000 0.948 80 N CB 1.013 39.428 38.487 -0.121 0.000 1.102 80 N HN 0.591 nan 8.380 nan 0.000 0.496 81 L N 1.531 122.623 121.223 -0.218 0.000 2.393 81 L HA 0.541 4.881 4.340 0.001 0.000 0.260 81 L C -0.429 176.319 176.870 -0.204 0.000 1.002 81 L CA -0.976 53.738 54.840 -0.209 0.000 0.818 81 L CB 1.400 43.309 42.059 -0.250 0.000 1.369 81 L HN 0.222 nan 8.230 nan 0.000 0.412 82 F N 0.009 120.031 119.950 0.119 0.000 2.410 82 F HA 0.164 4.691 4.527 0.001 0.000 0.334 82 F C 0.882 176.795 175.800 0.187 0.000 1.134 82 F CA -0.248 57.826 58.000 0.123 0.000 1.227 82 F CB 0.254 39.318 39.000 0.107 0.000 1.194 82 F HN 0.361 nan 8.300 nan 0.000 0.571 83 D N 0.962 121.566 120.400 0.341 0.000 2.449 83 D HA 0.427 5.067 4.640 0.001 0.000 0.236 83 D C 0.581 177.025 176.300 0.239 0.000 1.149 83 D CA 0.962 55.112 54.000 0.249 0.000 0.878 83 D CB 0.909 41.805 40.800 0.160 0.000 1.198 83 D HN 0.764 nan 8.370 nan 0.000 0.446 84 G N 0.969 109.900 108.800 0.218 0.000 2.352 84 G HA2 0.066 4.027 3.960 0.001 0.000 0.283 84 G HA3 0.066 4.027 3.960 0.001 0.000 0.283 84 G C -1.430 173.482 174.900 0.021 0.000 1.308 84 G CA -0.779 44.350 45.100 0.049 0.000 0.892 84 G HN 0.277 nan 8.290 nan 0.000 0.504 85 E N -0.055 120.035 120.200 -0.184 0.000 2.197 85 E HA 0.634 4.985 4.350 0.001 0.000 0.281 85 E C -1.264 175.111 176.600 -0.374 0.000 0.995 85 E CA -0.099 56.225 56.400 -0.127 0.000 0.808 85 E CB 1.560 31.206 29.700 -0.090 0.000 1.093 85 E HN 0.398 nan 8.360 nan 0.000 0.394 86 Y N 0.196 120.504 120.300 0.013 0.000 2.576 86 Y HA 0.306 4.856 4.550 0.001 0.000 0.346 86 Y C 0.648 176.571 175.900 0.037 0.000 1.018 86 Y CA -0.794 57.318 58.100 0.020 0.000 1.050 86 Y CB 1.732 40.203 38.460 0.019 0.000 1.280 86 Y HN 0.282 nan 8.280 nan 0.000 0.474 90 T N 1.967 116.567 114.554 0.076 0.000 2.856 90 T HA 0.166 4.517 4.350 0.001 0.000 0.306 90 T C -0.101 174.727 174.700 0.214 0.000 1.062 90 T CA -0.428 61.771 62.100 0.164 0.000 1.083 90 T CB 0.840 69.865 68.868 0.261 0.000 0.984 90 T HN 0.640 nan 8.240 nan 0.000 0.542 91 K N 1.620 122.151 120.400 0.219 0.000 2.312 91 K HA 0.201 4.521 4.320 0.001 0.000 0.287 91 K C 0.371 177.083 176.600 0.187 0.000 1.062 91 K CA -0.342 56.055 56.287 0.184 0.000 0.934 91 K CB 0.472 33.046 32.500 0.123 0.000 1.027 91 K HN 0.691 nan 8.250 nan 0.000 0.478 92 S N 3.125 118.933 115.700 0.181 0.000 2.575 92 S HA 0.129 4.600 4.470 0.001 0.000 0.295 92 S C 1.104 175.769 174.600 0.109 0.000 1.267 92 S CA 1.345 59.639 58.200 0.156 0.000 1.074 92 S CB -0.287 63.002 63.200 0.149 0.000 0.829 92 S HN 0.952 nan 8.310 nan 0.000 0.497 93 G N 3.978 112.833 108.800 0.092 0.000 2.184 93 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 93 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 93 G C 0.067 174.950 174.900 -0.028 0.000 0.975 93 G CA 0.361 45.487 45.100 0.043 0.000 0.642 93 G HN 0.833 nan 8.290 nan 0.000 0.536 94 N N 0.405 119.079 118.700 -0.043 0.000 2.444 94 N HA 0.532 5.273 4.740 0.001 0.000 0.262 94 N C 0.176 175.439 175.510 -0.412 0.000 0.974 94 N CA 0.580 53.558 53.050 -0.120 0.000 0.933 94 N CB 1.002 39.490 38.487 0.001 0.000 1.137 94 N HN 1.365 nan 8.380 nan 0.000 0.498 95 G N 3.433 111.834 108.800 -0.665 0.000 2.525 95 G HA2 -0.106 3.855 3.960 0.001 0.000 0.685 95 G HA3 -0.106 3.855 3.960 0.001 0.000 0.685 95 G C -3.067 171.080 174.900 -1.255 0.000 1.285 95 G CA -0.923 43.329 45.100 -1.412 0.000 0.849 95 G HN 0.437 nan 8.290 nan 0.000 0.653 96 P HA 0.339 nan 4.420 nan 0.000 0.218 96 P C -0.574 176.778 177.300 0.085 0.000 1.793 96 P CA 0.155 63.119 63.100 -0.227 0.000 0.941 96 P CB -1.060 30.544 31.700 -0.159 0.000 1.919 97 W N -0.579 120.762 121.300 0.068 0.000 3.042 97 W HA 0.603 5.263 4.660 0.000 0.000 0.342 97 W C -0.451 175.826 176.519 -0.404 0.000 1.240 97 W CA -0.949 56.231 57.345 -0.275 0.000 1.166 97 W CB -0.164 29.201 29.460 -0.158 0.000 1.469 97 W HN -0.101 nan 8.180 nan 0.000 0.579 98 T N -1.822 112.590 114.554 -0.236 0.000 2.849 98 T HA 0.387 4.737 4.350 0.001 0.000 0.276 98 T C 0.894 175.644 174.700 0.082 0.000 0.971 98 T CA 0.082 62.070 62.100 -0.187 0.000 0.949 98 T CB 1.062 69.763 68.868 -0.278 0.000 1.093 98 T HN 0.936 nan 8.240 nan 0.000 0.545 99 S N -1.593 114.143 115.700 0.059 0.000 2.603 99 S HA 0.095 4.565 4.470 0.001 0.000 0.220 99 S C 0.513 175.127 174.600 0.023 0.000 0.967 99 S CA -0.190 58.055 58.200 0.075 0.000 0.920 99 S CB -0.660 62.581 63.200 0.068 0.000 0.773 99 S HN 0.832 nan 8.310 nan 0.000 0.529 100 E N 2.233 122.428 120.200 -0.008 0.000 2.585 100 E HA 0.336 4.686 4.350 0.001 0.000 0.252 100 E C 1.274 177.856 176.600 -0.030 0.000 0.981 100 E CA 0.985 57.370 56.400 -0.025 0.000 0.943 100 E CB -0.544 29.130 29.700 -0.044 0.000 0.923 100 E HN 0.483 nan 8.360 nan 0.000 0.486 101 G N 4.341 113.124 108.800 -0.029 0.000 2.153 101 G HA2 -0.399 3.561 3.960 0.001 0.000 0.252 101 G HA3 -0.399 3.561 3.960 0.001 0.000 0.252 101 G C 0.332 175.203 174.900 -0.048 0.000 0.994 101 G CA 0.485 45.562 45.100 -0.038 0.000 0.698 101 G HN 0.637 nan 8.290 nan 0.000 0.521 102 R N 0.473 120.951 120.500 -0.036 0.000 2.316 102 R HA 0.517 4.857 4.340 0.001 0.000 0.314 102 R C -0.682 175.579 176.300 -0.066 0.000 1.069 102 R CA 0.132 56.209 56.100 -0.038 0.000 0.959 102 R CB 0.471 30.777 30.300 0.010 0.000 0.987 102 R HN 0.223 nan 8.270 nan 0.000 0.446 103 D N 1.421 121.767 120.400 -0.090 0.000 2.671 103 D HA 0.113 4.753 4.640 0.001 0.000 0.273 103 D C -1.149 175.067 176.300 -0.140 0.000 1.264 103 D CA -0.267 53.653 54.000 -0.134 0.000 0.788 103 D CB 1.724 42.463 40.800 -0.102 0.000 1.324 103 D HN 0.533 nan 8.370 nan 0.000 0.424 104 T N -0.334 114.107 114.554 -0.187 0.000 2.918 104 T HA 0.560 4.910 4.350 0.001 0.000 0.302 104 T C 0.661 175.320 174.700 -0.068 0.000 1.045 104 T CA -0.359 61.660 62.100 -0.134 0.000 1.114 104 T CB 0.277 69.043 68.868 -0.169 0.000 0.965 104 T HN 0.284 nan 8.240 nan 0.000 0.540 105 I N 2.716 123.271 120.570 -0.026 0.000 2.382 105 I HA 0.265 4.435 4.170 0.001 0.000 0.286 105 I C -0.241 175.889 176.117 0.022 0.000 1.002 105 I CA -1.062 60.233 61.300 -0.008 0.000 1.135 105 I CB 1.306 39.304 38.000 -0.004 0.000 1.288 105 I HN 0.572 nan 8.210 nan 0.000 0.448 106 N N 6.116 124.828 118.700 0.019 0.000 2.442 106 N HA 0.279 5.020 4.740 0.001 0.000 0.265 106 N C -0.725 174.820 175.510 0.057 0.000 1.138 106 N CA -0.070 53.004 53.050 0.040 0.000 0.956 106 N CB 1.598 40.099 38.487 0.022 0.000 1.067 106 N HN 0.200 nan 8.380 nan 0.000 0.474 107 V N 1.801 121.774 119.914 0.097 0.000 2.540 107 V HA 0.360 4.480 4.120 0.001 0.000 0.302 107 V C 0.155 176.339 176.094 0.150 0.000 1.035 107 V CA -0.718 61.650 62.300 0.113 0.000 0.873 107 V CB 2.021 33.918 31.823 0.122 0.000 0.992 107 V HN 0.530 nan 8.190 nan 0.000 0.428 108 T N 4.259 118.879 114.554 0.111 0.000 2.753 108 T HA 0.406 4.756 4.350 0.001 0.000 0.297 108 T C -0.159 174.616 174.700 0.125 0.000 0.981 108 T CA -0.233 61.936 62.100 0.115 0.000 0.956 108 T CB 1.088 69.996 68.868 0.068 0.000 0.936 108 T HN 0.363 nan 8.240 nan 0.000 0.463 109 V N 3.435 123.463 119.914 0.191 0.000 2.408 109 V HA 0.634 4.754 4.120 0.001 0.000 0.267 109 V C 0.346 176.513 176.094 0.122 0.000 1.047 109 V CA -0.565 61.823 62.300 0.146 0.000 0.937 109 V CB 0.639 32.567 31.823 0.174 0.000 0.999 109 V HN 1.009 nan 8.190 nan 0.000 0.472 110 A N 4.613 127.479 122.820 0.076 0.000 2.702 110 A HA 0.778 5.098 4.320 0.001 0.000 0.305 110 A C 0.468 178.078 177.584 0.043 0.000 1.213 110 A CA 0.133 52.207 52.037 0.061 0.000 0.745 110 A CB 0.454 19.483 19.000 0.048 0.000 1.161 110 A HN 1.799 nan 8.150 nan 0.000 0.445 111 G N 2.165 110.992 108.800 0.045 0.000 2.692 111 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 111 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 111 G C -0.283 174.625 174.900 0.013 0.000 1.340 111 G CA -0.297 44.819 45.100 0.027 0.000 0.896 111 G HN 0.979 nan 8.290 nan 0.000 0.570 112 N N 0.932 119.631 118.700 -0.002 0.000 2.454 112 N HA 0.430 5.170 4.740 0.001 0.000 0.260 112 N C 0.188 175.689 175.510 -0.015 0.000 1.218 112 N CA 0.935 53.975 53.050 -0.017 0.000 0.904 112 N CB 0.784 39.255 38.487 -0.025 0.000 1.065 112 N HN 0.719 nan 8.380 nan 0.000 0.462 113 T N 0.659 115.200 114.554 -0.022 0.000 2.912 113 T HA 0.436 4.786 4.350 0.001 0.000 0.299 113 T C -0.392 174.290 174.700 -0.029 0.000 1.052 113 T CA -0.570 61.523 62.100 -0.012 0.000 0.996 113 T CB 1.823 70.698 68.868 0.011 0.000 1.070 113 T HN 0.023 nan 8.240 nan 0.000 0.465 114 V N 2.788 122.687 119.914 -0.025 0.000 2.513 114 V HA 0.745 4.865 4.120 0.001 0.000 0.299 114 V C -0.564 175.529 176.094 -0.002 0.000 1.035 114 V CA -0.586 61.688 62.300 -0.044 0.000 0.889 114 V CB 1.669 33.459 31.823 -0.054 0.000 0.988 114 V HN 0.815 nan 8.190 nan 0.000 0.440 115 Q N 2.938 122.755 119.800 0.028 0.000 2.275 115 Q HA 0.393 4.733 4.340 0.001 0.000 0.258 115 Q C -1.431 174.646 176.000 0.127 0.000 0.960 115 Q CA -0.365 55.486 55.803 0.079 0.000 0.801 115 Q CB 1.661 30.466 28.738 0.113 0.000 1.302 115 Q HN 0.747 nan 8.270 nan 0.000 0.433 116 D N 1.427 121.864 120.400 0.062 0.000 2.348 116 D HA 0.484 5.124 4.640 0.001 0.000 0.249 116 D C -0.602 175.724 176.300 0.044 0.000 1.110 116 D CA -0.239 53.799 54.000 0.064 0.000 0.967 116 D CB 1.505 42.310 40.800 0.007 0.000 1.139 116 D HN 0.299 nan 8.370 nan 0.000 0.466 117 V N 1.178 121.100 119.914 0.014 0.000 2.483 117 V HA 0.189 4.309 4.120 0.001 0.000 0.297 117 V C -0.080 175.937 176.094 -0.128 0.000 1.027 117 V CA -0.818 61.441 62.300 -0.068 0.000 0.855 117 V CB 1.674 33.432 31.823 -0.108 0.000 0.995 117 V HN 0.384 nan 8.190 nan 0.000 0.424 118 E N 3.836 123.961 120.200 -0.124 0.000 2.249 118 E HA 0.642 4.993 4.350 0.001 0.000 0.280 118 E C -0.559 175.918 176.600 -0.204 0.000 1.016 118 E CA -0.255 56.069 56.400 -0.127 0.000 0.830 118 E CB 1.682 31.337 29.700 -0.074 0.000 1.081 118 E HN 0.663 nan 8.360 nan 0.000 0.395 119 V N 0.616 120.396 119.914 -0.224 0.000 3.160 119 V HA 0.700 4.820 4.120 0.001 0.000 0.310 119 V C -0.498 175.535 176.094 -0.100 0.000 1.181 119 V CA -0.848 61.263 62.300 -0.316 0.000 1.047 119 V CB 2.180 33.502 31.823 -0.834 0.000 1.068 119 V HN 0.591 nan 8.190 nan 0.000 0.441 120 T N 3.673 118.158 114.554 -0.115 0.000 2.874 120 T HA 0.549 4.900 4.350 0.001 0.000 0.321 120 T C -2.693 171.872 174.700 -0.225 0.000 1.075 120 T CA -0.883 61.118 62.100 -0.165 0.000 0.966 120 T CB 1.069 69.859 68.868 -0.130 0.000 1.001 120 T HN 0.697 nan 8.240 nan 0.000 0.476 121 P HA 0.189 nan 4.420 nan 0.000 0.272 121 P C 0.160 177.285 177.300 -0.292 0.000 1.240 121 P CA -0.408 62.577 63.100 -0.192 0.000 0.791 121 P CB 0.743 32.328 31.700 -0.192 0.000 0.978 122 Y N -0.720 119.513 120.300 -0.112 0.000 2.206 122 Y HA 0.007 4.557 4.550 0.001 0.000 0.292 122 Y C 0.746 176.302 175.900 -0.572 0.000 1.123 122 Y CA 1.612 59.567 58.100 -0.242 0.000 1.142 122 Y CB -0.290 38.158 38.460 -0.020 0.000 1.006 122 Y HN 0.286 nan 8.280 nan 0.000 0.518 123 Y N -1.522 118.836 120.300 0.096 0.000 2.615 123 Y HA 0.594 5.145 4.550 0.001 0.000 0.341 123 Y C -0.922 174.983 175.900 0.007 0.000 1.089 123 Y CA -1.642 56.481 58.100 0.038 0.000 1.049 123 Y CB 1.570 40.053 38.460 0.039 0.000 1.296 123 Y HN -0.388 nan 8.280 nan 0.000 0.470 124 L N 1.456 122.798 121.223 0.197 0.000 2.354 124 L HA 0.705 5.046 4.340 0.001 0.000 0.264 124 L C -1.174 175.778 176.870 0.136 0.000 1.008 124 L CA -1.355 53.567 54.840 0.138 0.000 0.819 124 L CB 2.169 44.308 42.059 0.135 0.000 1.339 124 L HN 0.264 nan 8.230 nan 0.000 0.420 125 V N 2.921 122.875 119.914 0.067 0.000 2.368 125 V HA 0.442 4.563 4.120 0.001 0.000 0.266 125 V C 0.050 176.214 176.094 0.116 0.000 1.045 125 V CA -0.627 61.693 62.300 0.033 0.000 0.899 125 V CB 0.761 32.501 31.823 -0.139 0.000 1.006 125 V HN 0.588 nan 8.190 nan 0.000 0.470 126 R N 2.548 123.167 120.500 0.198 0.000 2.787 126 R HA 0.403 4.743 4.340 0.001 0.000 0.271 126 R C 0.094 176.511 176.300 0.197 0.000 0.993 126 R CA -0.824 55.380 56.100 0.174 0.000 0.993 126 R CB 0.847 31.246 30.300 0.165 0.000 1.155 126 R HN 0.776 nan 8.270 nan 0.000 0.486 127 D N -0.185 120.302 120.400 0.145 0.000 2.751 127 D HA -0.187 4.454 4.640 0.001 0.000 0.233 127 D C -0.400 175.997 176.300 0.161 0.000 1.149 127 D CA 1.178 55.258 54.000 0.132 0.000 0.682 127 D CB -0.861 40.011 40.800 0.121 0.000 1.068 127 D HN 0.659 nan 8.370 nan 0.000 0.429 128 A N 0.321 123.240 122.820 0.166 0.000 2.520 128 A HA 0.293 4.614 4.320 0.001 0.000 0.245 128 A C 0.754 178.414 177.584 0.126 0.000 1.072 128 A CA 0.472 52.617 52.037 0.182 0.000 0.761 128 A CB 0.647 19.723 19.000 0.125 0.000 1.004 128 A HN 0.250 nan 8.150 nan 0.000 0.499 132 L N 1.420 122.646 121.223 0.005 0.000 2.295 132 L HA 0.752 5.093 4.340 0.001 0.000 0.285 132 L C -0.325 176.576 176.870 0.050 0.000 1.035 132 L CA -0.011 54.857 54.840 0.045 0.000 0.806 132 L CB 1.047 43.114 42.059 0.013 0.000 1.214 132 L HN 0.877 nan 8.230 nan 0.000 0.426 133 E N 4.119 124.367 120.200 0.081 0.000 2.460 133 E HA 0.506 4.856 4.350 0.001 0.000 0.249 133 E C 0.425 177.074 176.600 0.081 0.000 0.962 133 E CA 0.129 56.566 56.400 0.062 0.000 0.787 133 E CB 0.937 30.664 29.700 0.045 0.000 1.341 133 E HN 0.957 nan 8.360 nan 0.000 0.407 134 G N 3.727 112.574 108.800 0.080 0.000 2.629 134 G HA2 -0.407 3.553 3.960 0.001 0.000 0.313 134 G HA3 -0.407 3.553 3.960 0.001 0.000 0.313 134 G C 0.693 175.699 174.900 0.177 0.000 1.217 134 G CA 0.388 45.546 45.100 0.097 0.000 0.994 134 G HN 0.550 nan 8.290 nan 0.000 0.549 135 N N 1.961 120.753 118.700 0.155 0.000 2.398 135 N HA 0.098 4.838 4.740 0.001 0.000 0.188 135 N C 0.604 176.184 175.510 0.116 0.000 1.122 135 N CA 0.766 53.926 53.050 0.183 0.000 0.866 135 N CB 0.228 38.745 38.487 0.051 0.000 0.970 135 N HN 0.547 nan 8.380 nan 0.000 0.462 136 K N 0.329 120.808 120.400 0.132 0.000 2.123 136 K HA 0.496 4.817 4.320 0.001 0.000 0.259 136 K C -0.575 176.144 176.600 0.199 0.000 0.960 136 K CA -0.576 55.776 56.287 0.109 0.000 0.872 136 K CB 2.522 35.045 32.500 0.038 0.000 1.079 136 K HN -0.295 nan 8.250 nan 0.000 0.440 137 V N 2.733 122.781 119.914 0.222 0.000 2.448 137 V HA 0.245 4.366 4.120 0.001 0.000 0.295 137 V C -0.647 175.476 176.094 0.049 0.000 1.025 137 V CA -0.998 61.392 62.300 0.149 0.000 0.859 137 V CB 1.597 33.536 31.823 0.194 0.000 0.988 137 V HN 0.706 nan 8.190 nan 0.000 0.431 138 N N 3.370 122.071 118.700 0.001 0.000 2.417 138 N HA 0.735 5.475 4.740 0.001 0.000 0.274 138 N C -0.532 174.958 175.510 -0.033 0.000 0.987 138 N CA -0.121 52.939 53.050 0.016 0.000 0.912 138 N CB 2.209 40.721 38.487 0.042 0.000 1.177 138 N HN 0.843 nan 8.380 nan 0.000 0.490 139 A N 1.327 124.153 122.820 0.010 0.000 2.355 139 A HA 0.790 5.110 4.320 0.001 0.000 0.317 139 A C -0.307 177.514 177.584 0.395 0.000 1.094 139 A CA -0.523 51.543 52.037 0.049 0.000 0.764 139 A CB 0.906 19.671 19.000 -0.392 0.000 1.230 139 A HN 0.618 nan 8.150 nan 0.000 0.448 140 S N 0.342 116.257 115.700 0.357 0.000 2.638 140 S HA 0.947 5.418 4.470 0.001 0.000 0.274 140 S C -0.732 174.125 174.600 0.429 0.000 1.157 140 S CA -0.517 57.892 58.200 0.349 0.000 0.826 140 S CB 1.373 64.656 63.200 0.139 0.000 1.139 140 S HN 1.942 nan 8.310 nan 0.000 0.474 141 F N -1.877 118.183 119.950 0.183 0.000 2.773 141 F HA 0.765 5.292 4.527 0.001 0.000 0.314 141 F C -1.784 174.089 175.800 0.121 0.000 1.160 141 F CA -1.162 56.919 58.000 0.135 0.000 0.920 141 F CB 0.937 40.014 39.000 0.129 0.000 1.323 141 F HN 0.649 nan 8.300 nan 0.000 0.457 142 K N 1.543 122.095 120.400 0.253 0.000 2.259 142 K HA 0.681 5.002 4.320 0.001 0.000 0.252 142 K C -1.388 175.409 176.600 0.327 0.000 0.936 142 K CA -1.208 55.178 56.287 0.165 0.000 0.810 142 K CB 2.826 35.405 32.500 0.131 0.000 1.143 142 K HN 0.534 nan 8.250 nan 0.000 0.427 143 V N 2.246 122.313 119.914 0.255 0.000 2.488 143 V HA 0.072 4.192 4.120 0.001 0.000 0.277 143 V C 0.163 176.409 176.094 0.253 0.000 1.046 143 V CA -0.152 62.329 62.300 0.301 0.000 0.986 143 V CB 0.853 32.835 31.823 0.266 0.000 0.989 143 V HN 0.754 nan 8.190 nan 0.000 0.475 144 E N 4.682 125.040 120.200 0.264 0.000 2.129 144 E HA 0.349 4.700 4.350 0.001 0.000 0.268 144 E C -0.459 176.280 176.600 0.232 0.000 0.900 144 E CA -0.751 55.776 56.400 0.211 0.000 0.755 144 E CB 1.030 30.830 29.700 0.168 0.000 1.117 144 E HN 0.622 nan 8.360 nan 0.000 0.410 145 K N 4.238 124.736 120.400 0.164 0.000 2.248 145 K HA 0.236 4.557 4.320 0.001 0.000 0.281 145 K C -0.387 176.136 176.600 -0.129 0.000 1.054 145 K CA -0.460 55.817 56.287 -0.016 0.000 0.903 145 K CB 1.034 33.575 32.500 0.068 0.000 1.077 145 K HN 0.406 nan 8.250 nan 0.000 0.474 146 V N 3.446 123.180 119.914 -0.299 0.000 3.903 146 V HA 0.093 4.214 4.120 0.001 0.000 0.195 146 V C 1.667 177.609 176.094 -0.254 0.000 1.139 146 V CA 0.841 62.988 62.300 -0.255 0.000 1.431 146 V CB -0.393 31.197 31.823 -0.390 0.000 1.678 146 V HN 0.910 nan 8.190 nan 0.000 0.469 147 A N -0.411 122.231 122.820 -0.296 0.000 1.972 147 A HA 0.294 4.615 4.320 0.001 0.000 0.219 147 A C 1.583 179.066 177.584 -0.169 0.000 1.169 147 A CA 1.800 53.708 52.037 -0.215 0.000 0.635 147 A CB -1.187 17.647 19.000 -0.277 0.000 0.810 147 A HN 1.697 nan 8.150 nan 0.000 0.446 148 G N -2.595 106.005 108.800 -0.333 0.000 2.645 148 G HA2 0.286 4.246 3.960 0.001 0.000 0.246 148 G HA3 0.286 4.246 3.960 0.001 0.000 0.246 148 G C 1.118 176.067 174.900 0.082 0.000 1.322 148 G CA 0.669 45.593 45.100 -0.294 0.000 0.898 148 G HN 2.112 nan 8.290 nan 0.000 0.573 149 G N -2.466 106.443 108.800 0.183 0.000 2.367 149 G HA2 0.595 4.556 3.960 0.001 0.000 0.181 149 G HA3 0.595 4.556 3.960 0.001 0.000 0.181 149 G C 1.478 176.501 174.900 0.204 0.000 1.000 149 G CA 0.865 46.084 45.100 0.197 0.000 0.693 149 G HN 3.256 nan 8.290 nan 0.000 0.480 150 G N -0.754 108.242 108.800 0.326 0.000 2.539 150 G HA2 0.293 4.254 3.960 0.001 0.000 0.686 150 G HA3 0.293 4.254 3.960 0.001 0.000 0.686 150 G C -0.692 174.255 174.900 0.078 0.000 1.258 150 G CA -0.327 44.890 45.100 0.195 0.000 0.846 150 G HN 1.061 nan 8.290 nan 0.000 0.647 151 I N 0.943 121.480 120.570 -0.055 0.000 2.339 151 I HA 0.299 4.469 4.170 0.001 0.000 0.290 151 I C 0.966 177.051 176.117 -0.053 0.000 0.994 151 I CA -0.525 60.673 61.300 -0.170 0.000 1.191 151 I CB 1.746 39.583 38.000 -0.272 0.000 1.343 151 I HN 0.700 nan 8.210 nan 0.000 0.458 152 D N 5.191 125.585 120.400 -0.009 0.000 2.162 152 D HA 0.024 4.664 4.640 0.001 0.000 0.205 152 D C 0.418 176.709 176.300 -0.015 0.000 0.964 152 D CA 1.019 55.021 54.000 0.004 0.000 0.847 152 D CB 0.524 41.349 40.800 0.043 0.000 0.988 152 D HN 0.619 nan 8.370 nan 0.000 0.480 153 R N -1.292 119.223 120.500 0.026 0.000 2.690 153 R HA 0.531 4.872 4.340 0.001 0.000 0.269 153 R C -1.614 174.725 176.300 0.064 0.000 1.037 153 R CA -1.031 55.089 56.100 0.033 0.000 0.877 153 R CB 1.331 31.643 30.300 0.020 0.000 1.255 153 R HN -0.097 nan 8.270 nan 0.000 0.467 154 V N -0.807 119.131 119.914 0.039 0.000 2.876 154 V HA 0.947 5.067 4.120 0.001 0.000 0.312 154 V C -0.955 175.337 176.094 0.329 0.000 1.085 154 V CA -0.798 61.501 62.300 -0.002 0.000 0.945 154 V CB 1.446 33.085 31.823 -0.305 0.000 1.017 154 V HN 0.862 nan 8.190 nan 0.000 0.428 155 F N 2.361 122.405 119.950 0.157 0.000 2.713 155 F HA 0.937 5.465 4.527 0.001 0.000 0.311 155 F C -1.156 174.634 175.800 -0.016 0.000 1.141 155 F CA -1.370 56.665 58.000 0.060 0.000 0.939 155 F CB 1.239 40.174 39.000 -0.108 0.000 1.325 155 F HN 0.815 nan 8.300 nan 0.000 0.453 159 S N -1.086 114.708 115.700 0.157 0.000 2.565 159 S HA 0.480 4.951 4.470 0.001 0.000 0.269 159 S C 0.299 175.000 174.600 0.167 0.000 1.153 159 S CA 0.250 58.539 58.200 0.148 0.000 0.835 159 S CB 1.863 65.144 63.200 0.135 0.000 1.122 159 S HN 0.829 nan 8.310 nan 0.000 0.462 160 T N -0.315 114.314 114.554 0.125 0.000 3.081 160 T HA 0.255 4.605 4.350 0.001 0.000 0.255 160 T C 0.932 175.741 174.700 0.181 0.000 1.113 160 T CA 1.045 63.234 62.100 0.149 0.000 1.082 160 T CB -0.610 68.305 68.868 0.078 0.000 0.939 160 T HN 0.995 nan 8.240 nan 0.000 0.506 161 T N -0.746 113.790 114.554 -0.030 0.000 2.888 161 T HA 0.400 4.751 4.350 0.001 0.000 0.288 161 T C 0.898 175.006 174.700 -0.987 0.000 1.063 161 T CA -0.523 61.302 62.100 -0.458 0.000 1.010 161 T CB 2.025 70.797 68.868 -0.161 0.000 1.214 161 T HN 0.215 nan 8.240 nan 0.000 0.533 162 Q N -0.289 118.634 119.800 -1.461 0.000 2.436 162 Q HA 0.143 4.484 4.340 0.001 0.000 0.209 162 Q C -0.479 175.052 176.000 -0.781 0.000 0.965 162 Q CA 0.686 55.719 55.803 -1.283 0.000 0.910 162 Q CB -0.578 27.424 28.738 -1.226 0.000 0.980 162 Q HN 0.588 nan 8.270 nan 0.000 0.491 163 F N 2.023 121.812 119.950 -0.267 0.000 2.515 163 F HA 0.340 4.867 4.527 0.001 0.000 0.353 163 F C -0.687 175.052 175.800 -0.102 0.000 1.213 163 F CA -0.871 57.034 58.000 -0.159 0.000 1.194 163 F CB 0.574 39.490 39.000 -0.139 0.000 1.488 163 F HN -0.192 nan 8.300 nan 0.000 0.619 164 V N 3.519 123.441 119.914 0.014 0.000 2.487 164 V HA 0.596 4.717 4.120 0.001 0.000 0.298 164 V C -0.569 175.544 176.094 0.032 0.000 1.028 164 V CA -0.701 61.637 62.300 0.064 0.000 0.860 164 V CB 1.689 33.556 31.823 0.075 0.000 0.991 164 V HN 0.773 nan 8.190 nan 0.000 0.427 165 N N 1.428 120.209 118.700 0.136 0.000 3.308 165 N HA 0.223 4.963 4.740 0.001 0.000 0.276 165 N C 0.313 176.104 175.510 0.468 0.000 1.533 165 N CA -0.217 52.922 53.050 0.147 0.000 0.878 165 N CB 0.609 39.072 38.487 -0.039 0.000 1.566 165 N HN 0.479 nan 8.380 nan 0.000 0.546 166 D N -1.293 119.488 120.400 0.635 0.000 2.221 166 D HA -0.060 4.581 4.640 0.001 0.000 0.204 166 D C 1.258 177.839 176.300 0.468 0.000 0.982 166 D CA 1.494 55.899 54.000 0.674 0.000 0.857 166 D CB -0.070 41.208 40.800 0.797 0.000 0.934 166 D HN 0.629 nan 8.370 nan 0.000 0.475 167 A N -0.366 122.640 122.820 0.310 0.000 2.085 167 A HA 0.139 4.459 4.320 0.001 0.000 0.208 167 A C 0.735 178.231 177.584 -0.146 0.000 1.191 167 A CA -0.128 51.973 52.037 0.106 0.000 0.799 167 A CB 0.131 19.171 19.000 0.066 0.000 0.877 167 A HN 0.211 nan 8.150 nan 0.000 0.473 168 E N 1.103 121.282 120.200 -0.035 0.000 2.092 168 E HA 0.450 4.800 4.350 0.001 0.000 0.271 168 E C -1.541 175.049 176.600 -0.016 0.000 0.919 168 E CA -0.455 55.873 56.400 -0.121 0.000 0.760 168 E CB 0.440 30.135 29.700 -0.009 0.000 1.106 168 E HN 0.706 nan 8.360 nan 0.000 0.408 169 H N 0.611 119.730 119.070 0.081 0.000 3.022 169 H HA 0.101 4.658 4.556 0.001 0.000 0.307 169 H C -0.421 174.954 175.328 0.078 0.000 1.490 169 H CA -0.968 55.137 56.048 0.095 0.000 1.584 169 H CB -0.680 29.156 29.762 0.124 0.000 2.045 169 H HN 0.375 nan 8.280 nan 0.000 0.672 170 N N 0.942 119.712 118.700 0.117 0.000 2.449 170 N HA -0.019 4.721 4.740 0.001 0.000 0.191 170 N C 0.062 175.642 175.510 0.117 0.000 1.161 170 N CA 0.354 53.453 53.050 0.082 0.000 0.863 170 N CB 0.328 38.843 38.487 0.046 0.000 0.980 170 N HN 0.436 nan 8.380 nan 0.000 0.458 171 V N -1.363 118.643 119.914 0.153 0.000 2.948 171 V HA 0.233 4.353 4.120 0.001 0.000 0.234 171 V C -0.184 175.999 176.094 0.149 0.000 1.205 171 V CA 0.655 63.037 62.300 0.136 0.000 1.234 171 V CB -0.002 31.881 31.823 0.100 0.000 1.020 171 V HN 0.326 nan 8.190 nan 0.000 0.491 172 D N -1.370 119.132 120.400 0.169 0.000 2.694 172 D HA 0.419 5.059 4.640 0.001 0.000 0.260 172 D C -1.117 175.199 176.300 0.028 0.000 1.250 172 D CA -0.552 53.541 54.000 0.156 0.000 0.763 172 D CB 1.844 42.765 40.800 0.202 0.000 1.311 172 D HN 0.091 nan 8.370 nan 0.000 0.420 173 R N 1.909 122.324 120.500 -0.142 0.000 2.574 173 R HA 0.543 4.883 4.340 0.001 0.000 0.288 173 R C -2.020 174.147 176.300 -0.220 0.000 1.004 173 R CA -0.774 55.117 56.100 -0.348 0.000 0.895 173 R CB 1.160 30.948 30.300 -0.854 0.000 1.191 173 R HN 0.500 nan 8.270 nan 0.000 0.444 174 Y N 2.987 122.983 120.300 -0.507 0.000 2.346 174 Y HA 0.400 4.950 4.550 0.001 0.000 0.332 174 Y C -1.612 174.105 175.900 -0.305 0.000 0.985 174 Y CA -0.912 56.893 58.100 -0.491 0.000 1.112 174 Y CB 1.682 39.660 38.460 -0.803 0.000 1.170 174 Y HN 0.679 nan 8.280 nan 0.000 0.447 175 D N 4.218 124.203 120.400 -0.693 0.000 2.198 175 D HA 0.412 5.052 4.640 0.001 0.000 0.247 175 D C -1.084 174.901 176.300 -0.525 0.000 1.010 175 D CA -0.392 53.356 54.000 -0.421 0.000 0.880 175 D CB 1.516 42.132 40.800 -0.307 0.000 1.209 175 D HN 0.553 nan 8.370 nan 0.000 0.451 176 E N -0.421 119.688 120.200 -0.153 0.000 2.266 176 E HA 0.451 4.802 4.350 0.001 0.000 0.268 176 E C -0.177 176.407 176.600 -0.027 0.000 0.879 176 E CA -0.521 55.837 56.400 -0.069 0.000 0.762 176 E CB 1.925 31.677 29.700 0.087 0.000 1.199 176 E HN 0.525 nan 8.360 nan 0.000 0.422 177 T N -2.359 112.186 114.554 -0.015 0.000 3.041 177 T HA 0.133 4.484 4.350 0.001 0.000 0.276 177 T C 0.031 174.746 174.700 0.024 0.000 0.948 177 T CA -0.425 61.668 62.100 -0.013 0.000 0.885 177 T CB 0.198 69.039 68.868 -0.044 0.000 1.175 177 T HN 0.151 nan 8.240 nan 0.000 0.529 178 D N 3.007 123.439 120.400 0.054 0.000 2.345 178 D HA 0.348 4.989 4.640 0.001 0.000 0.247 178 D C 0.462 176.840 176.300 0.129 0.000 1.108 178 D CA 0.127 54.171 54.000 0.074 0.000 0.894 178 D CB 0.440 41.284 40.800 0.073 0.000 1.203 178 D HN 0.042 nan 8.370 nan 0.000 0.430 179 N N 0.637 119.405 118.700 0.113 0.000 2.753 179 N HA -0.198 4.542 4.740 0.001 0.000 0.251 179 N C 1.014 176.668 175.510 0.241 0.000 1.097 179 N CA 0.305 53.442 53.050 0.145 0.000 0.786 179 N CB -1.237 37.345 38.487 0.159 0.000 1.137 179 N HN 0.475 nan 8.380 nan 0.000 0.566 180 L N -0.084 121.264 121.223 0.207 0.000 2.265 180 L HA -0.157 4.183 4.340 0.001 0.000 0.215 180 L C 1.390 178.389 176.870 0.215 0.000 1.117 180 L CA 1.409 56.399 54.840 0.250 0.000 0.782 180 L CB -0.299 41.808 42.059 0.079 0.000 0.914 180 L HN 0.125 nan 8.230 nan 0.000 0.441 181 D N 0.941 121.416 120.400 0.124 0.000 2.182 181 D HA -0.187 4.454 4.640 0.001 0.000 0.201 181 D C 2.182 178.513 176.300 0.051 0.000 0.986 181 D CA 1.233 55.282 54.000 0.081 0.000 0.847 181 D CB -0.113 40.717 40.800 0.050 0.000 0.942 181 D HN 0.320 nan 8.370 nan 0.000 0.467 182 A N -0.308 122.511 122.820 -0.002 0.000 2.172 182 A HA -0.106 4.215 4.320 0.001 0.000 0.216 182 A C 0.878 178.248 177.584 -0.357 0.000 1.154 182 A CA 0.764 52.679 52.037 -0.202 0.000 0.701 182 A CB -0.589 18.215 19.000 -0.327 0.000 0.789 182 A HN 0.344 nan 8.150 nan 0.000 0.465 183 Y N -1.390 118.937 120.300 0.045 0.000 2.507 183 Y HA 0.189 4.740 4.550 0.001 0.000 0.254 183 Y C 0.575 176.513 175.900 0.064 0.000 1.171 183 Y CA -0.769 57.363 58.100 0.054 0.000 1.238 183 Y CB 0.281 38.800 38.460 0.097 0.000 1.148 183 Y HN 0.183 nan 8.280 nan 0.000 0.525 184 D N 1.841 122.347 120.400 0.177 0.000 2.801 184 D HA 0.111 4.751 4.640 0.001 0.000 0.232 184 D C -0.710 175.705 176.300 0.193 0.000 1.128 184 D CA 0.535 54.654 54.000 0.200 0.000 1.003 184 D CB -0.102 40.804 40.800 0.177 0.000 1.110 184 D HN 0.106 nan 8.370 nan 0.000 0.477 185 E N -0.162 120.153 120.200 0.192 0.000 2.381 185 E HA 0.213 4.564 4.350 0.001 0.000 0.286 185 E C -0.842 175.850 176.600 0.154 0.000 0.960 185 E CA -0.802 55.684 56.400 0.145 0.000 0.793 185 E CB 1.222 30.974 29.700 0.086 0.000 1.225 185 E HN 0.200 nan 8.360 nan 0.000 0.420 186 T N 2.023 116.658 114.554 0.135 0.000 2.905 186 T HA 0.406 4.757 4.350 0.001 0.000 0.299 186 T C 1.381 176.146 174.700 0.107 0.000 1.024 186 T CA 1.670 63.847 62.100 0.129 0.000 1.151 186 T CB 0.357 69.285 68.868 0.101 0.000 0.987 186 T HN 1.441 nan 8.240 nan 0.000 0.535 187 G N 2.827 111.696 108.800 0.116 0.000 2.234 187 G HA2 -0.214 3.746 3.960 0.001 0.000 0.235 187 G HA3 -0.214 3.746 3.960 0.001 0.000 0.235 187 G C 0.196 175.148 174.900 0.085 0.000 0.997 187 G CA -0.441 44.713 45.100 0.091 0.000 0.623 187 G HN 0.607 nan 8.290 nan 0.000 0.514 188 K N 0.610 121.072 120.400 0.104 0.000 2.447 188 K HA 0.270 4.590 4.320 0.001 0.000 0.281 188 K C 0.173 176.834 176.600 0.103 0.000 1.031 188 K CA -0.346 56.008 56.287 0.112 0.000 1.019 188 K CB 1.357 33.957 32.500 0.168 0.000 0.918 188 K HN 0.337 nan 8.250 nan 0.000 0.476 189 L N 5.072 126.336 121.223 0.068 0.000 2.281 189 L HA 0.156 4.497 4.340 0.001 0.000 0.285 189 L C -0.996 175.840 176.870 -0.058 0.000 1.074 189 L CA -0.266 54.565 54.840 -0.015 0.000 0.817 189 L CB 0.074 42.125 42.059 -0.014 0.000 1.168 189 L HN 0.402 nan 8.230 nan 0.000 0.434 190 Y N 3.678 123.664 120.300 -0.523 0.000 2.328 190 Y HA 0.540 5.090 4.550 0.001 0.000 0.337 190 Y C -0.377 175.161 175.900 -0.603 0.000 0.966 190 Y CA -0.405 57.199 58.100 -0.828 0.000 1.136 190 Y CB 1.322 38.809 38.460 -1.621 0.000 1.170 190 Y HN 0.674 nan 8.280 nan 0.000 0.470 191 T N 7.388 121.525 114.554 -0.695 0.000 2.791 191 T HA 0.363 4.714 4.350 0.001 0.000 0.288 191 T C -0.620 173.942 174.700 -0.230 0.000 0.999 191 T CA -0.430 61.511 62.100 -0.266 0.000 0.952 191 T CB -0.008 68.781 68.868 -0.132 0.000 0.938 191 T HN 0.347 nan 8.240 nan 0.000 0.444 192 F N 2.132 122.214 119.950 0.220 0.000 2.496 192 F HA 0.439 4.967 4.527 0.001 0.000 0.344 192 F C 1.363 177.324 175.800 0.269 0.000 1.155 192 F CA -0.628 57.617 58.000 0.409 0.000 1.302 192 F CB 0.350 39.768 39.000 0.697 0.000 1.159 192 F HN 0.614 nan 8.300 nan 0.000 0.595 193 A N 1.833 124.958 122.820 0.509 0.000 2.531 193 A HA 0.242 4.562 4.320 0.001 0.000 0.236 193 A C 0.237 177.941 177.584 0.201 0.000 1.062 193 A CA -0.375 51.828 52.037 0.277 0.000 0.760 193 A CB -0.400 18.748 19.000 0.246 0.000 0.995 193 A HN 0.731 nan 8.150 nan 0.000 0.501 194 T N 3.780 118.388 114.554 0.090 0.000 2.930 194 T HA 0.369 4.719 4.350 0.001 0.000 0.306 194 T C 0.209 174.868 174.700 -0.069 0.000 1.045 194 T CA 0.042 62.169 62.100 0.044 0.000 1.134 194 T CB 0.144 69.023 68.868 0.018 0.000 0.961 194 T HN 0.571 nan 8.240 nan 0.000 0.545 195 R N 2.429 122.883 120.500 -0.076 0.000 2.599 195 R HA 0.416 4.757 4.340 0.001 0.000 0.295 195 R C -0.803 175.219 176.300 -0.463 0.000 0.963 195 R CA -0.783 55.124 56.100 -0.320 0.000 0.883 195 R CB 1.591 31.720 30.300 -0.286 0.000 1.171 195 R HN 0.649 nan 8.270 nan 0.000 0.450 196 D N 1.654 121.678 120.400 -0.627 0.000 2.192 196 D HA 0.217 4.857 4.640 0.001 0.000 0.246 196 D C -0.512 175.265 176.300 -0.872 0.000 1.042 196 D CA -0.363 53.305 54.000 -0.553 0.000 0.847 196 D CB 1.012 41.626 40.800 -0.311 0.000 1.186 196 D HN 0.424 nan 8.370 nan 0.000 0.461 197 Y N 1.671 121.664 120.300 -0.513 0.000 2.716 197 Y HA 0.115 4.665 4.550 0.001 0.000 0.260 197 Y C 2.012 177.585 175.900 -0.545 0.000 1.141 197 Y CA -0.306 57.338 58.100 -0.760 0.000 1.168 197 Y CB 0.724 38.110 38.460 -1.790 0.000 1.189 197 Y HN 0.311 nan 8.280 nan 0.000 0.549 198 T N -0.200 114.224 114.554 -0.217 0.000 2.653 198 T HA -0.292 4.058 4.350 0.001 0.000 0.268 198 T C 1.804 176.500 174.700 -0.007 0.000 1.035 198 T CA 2.407 64.464 62.100 -0.072 0.000 1.154 198 T CB -0.364 68.468 68.868 -0.061 0.000 0.862 198 T HN 0.680 nan 8.240 nan 0.000 0.441 199 D N 0.754 121.144 120.400 -0.018 0.000 2.340 199 D HA 0.136 4.776 4.640 0.001 0.000 0.217 199 D C 0.696 177.030 176.300 0.056 0.000 1.081 199 D CA -0.257 53.755 54.000 0.020 0.000 0.842 199 D CB -0.280 40.522 40.800 0.003 0.000 0.934 199 D HN 0.218 nan 8.370 nan 0.000 0.511 200 N N 1.028 119.779 118.700 0.084 0.000 2.402 200 N HA 0.102 4.843 4.740 0.001 0.000 0.252 200 N C -0.128 175.494 175.510 0.188 0.000 1.118 200 N CA 0.070 53.208 53.050 0.148 0.000 0.945 200 N CB 0.770 39.381 38.487 0.207 0.000 1.147 200 N HN 0.183 nan 8.380 nan 0.000 0.495 204 Q N 0.617 120.639 119.800 0.371 0.000 2.170 204 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 204 Q C 1.753 177.791 176.000 0.062 0.000 0.976 204 Q CA 2.199 58.148 55.803 0.242 0.000 0.858 204 Q CB -0.642 28.232 28.738 0.228 0.000 0.907 204 Q HN 0.501 nan 8.270 nan 0.000 0.433 205 T N 1.096 115.682 114.554 0.052 0.000 2.812 205 T HA -0.045 4.306 4.350 0.001 0.000 0.264 205 T C 1.852 176.531 174.700 -0.036 0.000 1.042 205 T CA 1.210 63.319 62.100 0.015 0.000 1.140 205 T CB -0.138 68.749 68.868 0.032 0.000 0.870 205 T HN 0.397 nan 8.240 nan 0.000 0.445 206 A N 1.307 124.079 122.820 -0.080 0.000 1.877 206 A HA -0.028 4.293 4.320 0.001 0.000 0.216 206 A C 2.173 179.637 177.584 -0.199 0.000 1.186 206 A CA 1.231 53.188 52.037 -0.133 0.000 0.620 206 A CB -0.891 18.001 19.000 -0.180 0.000 0.822 206 A HN 0.338 nan 8.150 nan 0.000 0.443 207 L N 0.270 121.313 121.223 -0.300 0.000 1.971 207 L HA -0.240 4.100 4.340 0.001 0.000 0.215 207 L C 2.822 179.623 176.870 -0.115 0.000 1.072 207 L CA 2.494 57.192 54.840 -0.238 0.000 0.758 207 L CB -0.842 41.085 42.059 -0.219 0.000 0.889 207 L HN 0.316 nan 8.230 nan 0.000 0.433 208 K N -1.111 119.249 120.400 -0.067 0.000 2.097 208 K HA -0.085 4.236 4.320 0.001 0.000 0.206 208 K C 2.164 178.744 176.600 -0.034 0.000 1.049 208 K CA 1.197 57.464 56.287 -0.033 0.000 0.933 208 K CB -0.565 31.931 32.500 -0.008 0.000 0.717 208 K HN 0.403 nan 8.250 nan 0.000 0.442 209 R N -0.973 119.504 120.500 -0.039 0.000 2.193 209 R HA 0.047 4.387 4.340 0.001 0.000 0.213 209 R C 1.344 177.618 176.300 -0.042 0.000 1.055 209 R CA 0.774 56.857 56.100 -0.028 0.000 0.995 209 R CB 0.132 30.423 30.300 -0.014 0.000 0.893 209 R HN 0.551 nan 8.270 nan 0.000 0.459 210 G N 1.302 110.058 108.800 -0.074 0.000 2.142 210 G HA2 -0.233 3.727 3.960 0.001 0.000 0.225 210 G HA3 -0.233 3.727 3.960 0.001 0.000 0.225 210 G C 0.060 174.887 174.900 -0.121 0.000 1.015 210 G CA 0.443 45.485 45.100 -0.095 0.000 0.716 210 G HN 0.375 nan 8.290 nan 0.000 0.508 211 T N -2.222 112.260 114.554 -0.119 0.000 3.141 211 T HA 0.620 4.971 4.350 0.001 0.000 0.377 211 T C -0.678 173.946 174.700 -0.126 0.000 1.258 211 T CA -0.671 61.371 62.100 -0.097 0.000 1.263 211 T CB 1.566 70.477 68.868 0.073 0.000 1.066 211 T HN 1.066 nan 8.240 nan 0.000 0.546 212 L N 3.429 124.465 121.223 -0.311 0.000 2.376 212 L HA 0.812 5.152 4.340 0.001 0.000 0.275 212 L C -1.733 174.908 176.870 -0.383 0.000 0.987 212 L CA -0.884 53.805 54.840 -0.251 0.000 0.828 212 L CB 0.999 42.868 42.059 -0.317 0.000 1.249 212 L HN 0.548 nan 8.230 nan 0.000 0.409 213 F N 2.711 122.610 119.950 -0.085 0.000 2.470 213 F HA 0.883 5.410 4.527 0.001 0.000 0.329 213 F C 0.921 176.702 175.800 -0.031 0.000 1.072 213 F CA -0.311 57.652 58.000 -0.063 0.000 0.989 213 F CB 2.193 41.151 39.000 -0.070 0.000 1.193 213 F HN 0.549 nan 8.300 nan 0.000 0.481 214 G N 1.167 110.059 108.800 0.154 0.000 2.694 214 G HA2 0.767 4.728 3.960 0.001 0.000 0.290 214 G HA3 0.767 4.728 3.960 0.001 0.000 0.290 214 G C -1.987 172.983 174.900 0.117 0.000 1.386 214 G CA -0.875 44.292 45.100 0.111 0.000 0.872 214 G HN 0.625 nan 8.290 nan 0.000 0.475 215 R N -0.591 119.989 120.500 0.134 0.000 2.692 215 R HA 0.565 4.906 4.340 0.001 0.000 0.269 215 R C -1.583 174.795 176.300 0.131 0.000 1.030 215 R CA -0.720 55.458 56.100 0.131 0.000 0.882 215 R CB 1.967 32.357 30.300 0.150 0.000 1.250 215 R HN 0.467 nan 8.270 nan 0.000 0.465 216 I N 1.248 121.856 120.570 0.063 0.000 2.646 216 I HA 0.466 4.637 4.170 0.001 0.000 0.299 216 I C -0.692 175.260 176.117 -0.274 0.000 1.036 216 I CA -0.961 60.292 61.300 -0.078 0.000 1.074 216 I CB 2.178 40.119 38.000 -0.097 0.000 1.258 216 I HN 0.531 nan 8.210 nan 0.000 0.430 217 C N 6.953 125.876 119.300 -0.628 0.000 2.547 217 C HA 0.628 5.089 4.460 0.001 0.000 0.313 217 C C -0.532 173.939 174.990 -0.864 0.000 1.191 217 C CA -0.468 57.938 59.018 -1.019 0.000 1.474 217 C CB 0.518 27.221 27.740 -1.729 0.000 2.081 217 C HN 0.654 nan 8.230 nan 0.000 0.476 218 I N 5.273 125.439 120.570 -0.674 0.000 2.336 218 I HA 0.310 4.480 4.170 0.001 0.000 0.292 218 I C -0.396 175.528 176.117 -0.322 0.000 0.991 218 I CA -0.219 60.814 61.300 -0.445 0.000 1.227 218 I CB 0.920 38.702 38.000 -0.363 0.000 1.366 218 I HN 0.622 nan 8.210 nan 0.000 0.466 219 W N 9.735 130.860 121.300 -0.292 0.000 2.311 219 W HA 0.364 5.024 4.660 0.001 0.000 0.317 219 W C -2.613 173.793 176.519 -0.189 0.000 1.065 219 W CA -2.295 54.943 57.345 -0.177 0.000 1.364 219 W CB 1.376 30.816 29.460 -0.034 0.000 1.233 219 W HN 0.237 nan 8.180 nan 0.000 0.409 220 P HA 0.050 nan 4.420 nan 0.000 0.275 220 P C -0.431 176.824 177.300 -0.074 0.000 1.227 220 P CA 0.253 63.286 63.100 -0.113 0.000 0.781 220 P CB 0.728 32.266 31.700 -0.270 0.000 0.906 221 K N 1.962 122.340 120.400 -0.036 0.000 2.484 221 K HA 0.217 4.538 4.320 0.001 0.000 0.280 221 K C 1.337 177.857 176.600 -0.133 0.000 1.013 221 K CA 1.103 57.377 56.287 -0.023 0.000 1.029 221 K CB -0.527 31.980 32.500 0.013 0.000 0.902 221 K HN 0.849 nan 8.250 nan 0.000 0.481 222 G N 1.484 110.246 108.800 -0.063 0.000 2.217 222 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 222 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 222 G C 0.229 175.059 174.900 -0.116 0.000 0.990 222 G CA 0.324 45.380 45.100 -0.074 0.000 0.627 222 G HN 0.602 nan 8.290 nan 0.000 0.522 223 S N 0.816 116.379 115.700 -0.228 0.000 2.585 223 S HA 0.476 4.946 4.470 0.001 0.000 0.277 223 S C 1.284 175.920 174.600 0.061 0.000 1.241 223 S CA 0.516 58.596 58.200 -0.201 0.000 1.041 223 S CB 1.119 64.042 63.200 -0.460 0.000 0.987 223 S HN 0.473 nan 8.310 nan 0.000 0.512 224 D N 2.456 122.864 120.400 0.013 0.000 2.340 224 D HA 0.065 4.706 4.640 0.001 0.000 0.220 224 D C -0.085 176.288 176.300 0.123 0.000 1.039 224 D CA 0.429 54.512 54.000 0.138 0.000 0.866 224 D CB 0.185 41.017 40.800 0.054 0.000 0.913 224 D HN 0.318 nan 8.370 nan 0.000 0.523 225 Q N -0.268 119.309 119.800 -0.373 0.000 2.377 225 Q HA 0.520 4.861 4.340 0.001 0.000 0.279 225 Q C -0.289 174.766 176.000 -1.574 0.000 1.049 225 Q CA -0.747 54.566 55.803 -0.817 0.000 0.825 225 Q CB 2.307 30.801 28.738 -0.407 0.000 1.401 225 Q HN 0.163 nan 8.270 nan 0.000 0.404 226 G N 0.697 108.474 108.800 -1.704 0.000 2.539 226 G HA2 0.480 4.440 3.960 0.001 0.000 0.258 226 G HA3 0.480 4.440 3.960 0.001 0.000 0.258 226 G C -0.646 173.864 174.900 -0.649 0.000 1.202 226 G CA -0.126 44.248 45.100 -1.210 0.000 0.851 226 G HN 0.415 nan 8.290 nan 0.000 0.556 227 I N -0.067 120.163 120.570 -0.567 0.000 2.562 227 I HA 0.679 4.850 4.170 0.001 0.000 0.301 227 I C -1.197 174.680 176.117 -0.400 0.000 1.003 227 I CA -1.037 60.115 61.300 -0.246 0.000 1.127 227 I CB 1.430 39.387 38.000 -0.072 0.000 1.304 227 I HN 0.435 nan 8.210 nan 0.000 0.446 228 Y N 3.550 123.783 120.300 -0.112 0.000 2.602 228 Y HA 0.555 5.106 4.550 0.001 0.000 0.342 228 Y C 0.455 176.302 175.900 -0.087 0.000 1.029 228 Y CA -0.701 57.321 58.100 -0.130 0.000 1.080 228 Y CB 1.592 40.001 38.460 -0.084 0.000 1.284 228 Y HN 0.609 nan 8.280 nan 0.000 0.485 229 S N 0.594 116.338 115.700 0.073 0.000 2.608 229 S HA 0.329 4.799 4.470 0.001 0.000 0.261 229 S C -0.323 174.330 174.600 0.089 0.000 1.314 229 S CA -0.970 57.267 58.200 0.062 0.000 0.992 229 S CB 0.472 63.694 63.200 0.036 0.000 0.935 229 S HN 0.560 nan 8.310 nan 0.000 0.564 230 K N 0.367 120.807 120.400 0.067 0.000 2.380 230 K HA 0.214 4.534 4.320 0.001 0.000 0.267 230 K C -0.365 176.265 176.600 0.050 0.000 0.990 230 K CA -0.430 55.887 56.287 0.050 0.000 0.946 230 K CB 0.246 32.772 32.500 0.043 0.000 0.937 230 K HN 0.441 nan 8.250 nan 0.000 0.491 231 V N 3.572 123.507 119.914 0.036 0.000 2.694 231 V HA -0.036 4.084 4.120 0.001 0.000 0.306 231 V C 0.466 176.609 176.094 0.081 0.000 1.054 231 V CA 0.630 62.968 62.300 0.063 0.000 1.161 231 V CB -0.015 31.832 31.823 0.040 0.000 0.916 231 V HN 0.495 nan 8.190 nan 0.000 0.490 232 I N 4.999 125.621 120.570 0.088 0.000 2.433 232 I HA 0.483 4.653 4.170 0.001 0.000 0.292 232 I C 0.151 176.250 176.117 -0.030 0.000 1.001 232 I CA -0.640 60.677 61.300 0.027 0.000 1.119 232 I CB 1.772 39.775 38.000 0.004 0.000 1.289 232 I HN 0.532 nan 8.210 nan 0.000 0.438 233 R N 4.978 125.393 120.500 -0.142 0.000 2.207 233 R HA 0.363 4.703 4.340 0.001 0.000 0.334 233 R C 0.001 176.125 176.300 -0.293 0.000 1.013 233 R CA -0.423 55.427 56.100 -0.416 0.000 0.858 233 R CB 0.797 30.792 30.300 -0.508 0.000 1.094 233 R HN 0.611 nan 8.270 nan 0.000 0.457 234 L N 3.338 124.384 121.223 -0.295 0.000 2.209 234 L HA 0.221 4.562 4.340 0.001 0.000 0.207 234 L C 0.795 177.546 176.870 -0.198 0.000 1.094 234 L CA 1.384 56.108 54.840 -0.193 0.000 0.790 234 L CB -0.303 41.663 42.059 -0.155 0.000 0.932 234 L HN 0.569 nan 8.230 nan 0.000 0.447 235 K N 0.000 120.237 120.400 -0.272 0.000 2.780 235 K HA 0.000 4.320 4.320 0.001 0.000 0.191 235 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 235 K CB 0.000 32.375 32.500 -0.209 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543