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 2fa9_1_A DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKXXXXXX XXXXXXPTSE DATA SEQUENCE ELTIAGMTFT TFDLGXXXXX RRVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.522 174.600 -0.129 0.000 1.055 13 S CA 0.000 58.204 58.200 0.006 0.000 1.107 13 S CB 0.000 63.261 63.200 0.102 0.000 0.593 14 S N 3.140 118.772 115.700 -0.112 0.000 2.419 14 S HA -0.084 4.392 4.470 0.011 0.000 0.233 14 S C 1.792 176.376 174.600 -0.027 0.000 1.016 14 S CA 1.543 59.677 58.200 -0.109 0.000 0.974 14 S CB -0.605 62.544 63.200 -0.085 0.000 0.786 14 S HN 0.651 nan 8.310 nan 0.000 0.492 15 V N 1.569 121.483 119.914 0.000 0.000 2.287 15 V HA -0.139 3.988 4.120 0.011 0.000 0.248 15 V C 2.538 178.717 176.094 0.140 0.000 1.053 15 V CA 1.665 63.993 62.300 0.046 0.000 1.027 15 V CB -0.925 30.909 31.823 0.019 0.000 0.646 15 V HN 0.369 nan 8.190 nan 0.000 0.447 16 L N -0.274 121.044 121.223 0.158 0.000 2.056 16 L HA -0.163 4.184 4.340 0.011 0.000 0.207 16 L C 2.612 179.604 176.870 0.203 0.000 1.078 16 L CA 1.758 56.745 54.840 0.244 0.000 0.749 16 L CB -0.930 41.344 42.059 0.358 0.000 0.901 16 L HN 0.398 nan 8.230 nan 0.000 0.433 17 Q N -1.793 118.054 119.800 0.079 0.000 2.061 17 Q HA -0.275 4.071 4.340 0.011 0.000 0.204 17 Q C 2.241 178.308 176.000 0.111 0.000 0.984 17 Q CA 1.938 57.764 55.803 0.038 0.000 0.846 17 Q CB -0.500 28.156 28.738 -0.137 0.000 0.902 17 Q HN 0.443 nan 8.270 nan 0.000 0.421 18 F N 1.343 121.280 119.950 -0.021 0.000 2.161 18 F HA -0.159 4.375 4.527 0.011 0.000 0.300 18 F C 1.607 177.420 175.800 0.022 0.000 1.089 18 F CA 1.251 59.241 58.000 -0.017 0.000 1.282 18 F CB 0.015 38.989 39.000 -0.043 0.000 1.010 18 F HN -0.051 nan 8.300 nan 0.000 0.485 19 L N -0.431 120.834 121.223 0.071 0.000 2.558 19 L HA 0.230 4.577 4.340 0.011 0.000 0.225 19 L C 1.840 178.782 176.870 0.120 0.000 1.128 19 L CA 0.613 55.480 54.840 0.046 0.000 0.868 19 L CB -0.917 41.223 42.059 0.136 0.000 1.006 19 L HN 0.405 nan 8.230 nan 0.000 0.454 20 G N 0.491 109.346 108.800 0.092 0.000 2.148 20 G HA2 -0.289 3.678 3.960 0.011 0.000 0.254 20 G HA3 -0.289 3.678 3.960 0.011 0.000 0.254 20 G C 0.626 175.607 174.900 0.135 0.000 0.981 20 G CA 0.265 45.419 45.100 0.090 0.000 0.670 20 G HN 0.347 nan 8.290 nan 0.000 0.528 21 L N -0.355 120.989 121.223 0.202 0.000 2.667 21 L HA 0.341 4.687 4.340 0.011 0.000 0.232 21 L C 1.163 178.164 176.870 0.219 0.000 1.138 21 L CA -0.821 54.141 54.840 0.204 0.000 0.921 21 L CB 0.028 42.254 42.059 0.279 0.000 1.180 21 L HN 0.254 nan 8.230 nan 0.000 0.487 22 Y N 2.882 123.230 120.300 0.081 0.000 2.620 22 Y HA -0.049 4.507 4.550 0.011 0.000 0.330 22 Y C 1.030 176.954 175.900 0.040 0.000 1.186 22 Y CA -0.180 57.958 58.100 0.064 0.000 1.467 22 Y CB 0.313 38.807 38.460 0.057 0.000 1.262 22 Y HN 0.064 nan 8.280 nan 0.000 0.550 23 K N 2.239 122.373 120.400 -0.442 0.000 3.160 23 K HA -0.248 4.079 4.320 0.011 0.000 0.280 23 K C -0.675 175.840 176.600 -0.142 0.000 1.154 23 K CA 0.821 56.895 56.287 -0.356 0.000 0.822 23 K CB -1.409 30.865 32.500 -0.376 0.000 1.239 23 K HN 0.751 nan 8.250 nan 0.000 0.489 24 K N 0.223 120.580 120.400 -0.072 0.000 2.340 24 K HA 0.512 4.838 4.320 0.011 0.000 0.244 24 K C 0.100 176.676 176.600 -0.041 0.000 0.973 24 K CA -0.533 55.730 56.287 -0.040 0.000 0.828 24 K CB 1.981 34.478 32.500 -0.006 0.000 1.226 24 K HN 0.187 nan 8.250 nan 0.000 0.437 25 T N -1.732 112.794 114.554 -0.045 0.000 2.881 25 T HA 0.798 5.154 4.350 0.011 0.000 0.290 25 T C -0.172 174.492 174.700 -0.059 0.000 1.000 25 T CA -0.800 61.267 62.100 -0.055 0.000 0.978 25 T CB 1.730 70.569 68.868 -0.048 0.000 0.997 25 T HN 0.774 nan 8.240 nan 0.000 0.443 26 G N 1.815 110.565 108.800 -0.084 0.000 2.368 26 G HA2 0.512 4.479 3.960 0.011 0.000 0.293 26 G HA3 0.512 4.479 3.960 0.011 0.000 0.293 26 G C -2.114 172.715 174.900 -0.120 0.000 1.467 26 G CA -1.175 43.876 45.100 -0.081 0.000 0.804 26 G HN 0.773 nan 8.290 nan 0.000 0.535 27 K N 0.259 120.608 120.400 -0.086 0.000 2.323 27 K HA 0.650 4.977 4.320 0.011 0.000 0.259 27 K C -1.175 175.408 176.600 -0.030 0.000 0.947 27 K CA -0.769 55.477 56.287 -0.068 0.000 0.819 27 K CB 2.285 34.777 32.500 -0.013 0.000 1.109 27 K HN 0.147 nan 8.250 nan 0.000 0.429 28 L N 2.535 123.740 121.223 -0.030 0.000 2.334 28 L HA 0.491 4.838 4.340 0.011 0.000 0.273 28 L C -0.615 176.342 176.870 0.144 0.000 1.013 28 L CA -0.962 53.938 54.840 0.100 0.000 0.816 28 L CB 1.994 44.180 42.059 0.211 0.000 1.278 28 L HN 0.471 nan 8.230 nan 0.000 0.431 29 V N -0.769 119.299 119.914 0.257 0.000 2.604 29 V HA 0.621 4.747 4.120 0.011 0.000 0.305 29 V C -0.835 175.529 176.094 0.451 0.000 1.043 29 V CA -0.721 61.751 62.300 0.287 0.000 0.888 29 V CB 1.770 33.856 31.823 0.438 0.000 0.995 29 V HN 0.379 nan 8.190 nan 0.000 0.429 30 F N 4.807 124.826 119.950 0.115 0.000 2.385 30 F HA 0.774 5.307 4.527 0.010 0.000 0.360 30 F C 0.067 175.863 175.800 -0.006 0.000 1.122 30 F CA -1.477 56.551 58.000 0.048 0.000 1.090 30 F CB 0.995 39.995 39.000 -0.001 0.000 1.150 30 F HN 0.409 nan 8.300 nan 0.000 0.472 31 L N 1.598 122.902 121.223 0.135 0.000 2.256 31 L HA 1.029 5.375 4.340 0.011 0.000 0.261 31 L C 0.321 176.949 176.870 -0.402 0.000 1.022 31 L CA -1.015 53.791 54.840 -0.058 0.000 0.828 31 L CB 2.296 44.396 42.059 0.068 0.000 1.374 31 L HN 0.698 nan 8.230 nan 0.000 0.436 32 G N -0.106 108.394 108.800 -0.499 0.000 2.351 32 G HA2 0.132 4.099 3.960 0.011 0.000 0.353 32 G HA3 0.132 4.099 3.960 0.011 0.000 0.353 32 G C -1.463 173.263 174.900 -0.290 0.000 1.358 32 G CA -1.109 43.572 45.100 -0.699 0.000 0.995 32 G HN 0.424 nan 8.290 nan 0.000 0.611 33 L N 0.756 121.872 121.223 -0.179 0.000 2.476 33 L HA 0.317 4.664 4.340 0.011 0.000 0.255 33 L C 0.849 177.675 176.870 -0.073 0.000 1.218 33 L CA -0.557 54.241 54.840 -0.070 0.000 0.819 33 L CB 0.221 42.279 42.059 -0.002 0.000 1.119 33 L HN 0.816 nan 8.230 nan 0.000 0.485 34 D N 0.261 120.637 120.400 -0.040 0.000 2.423 34 D HA -0.050 4.597 4.640 0.011 0.000 0.238 34 D C 0.401 176.688 176.300 -0.023 0.000 1.142 34 D CA -0.130 53.852 54.000 -0.030 0.000 0.884 34 D CB 0.428 41.222 40.800 -0.010 0.000 1.199 34 D HN 0.665 nan 8.370 nan 0.000 0.438 35 N N -0.051 118.636 118.700 -0.023 0.000 2.984 35 N HA -0.245 4.502 4.740 0.011 0.000 0.227 35 N C 1.028 176.524 175.510 -0.024 0.000 0.903 35 N CA 1.514 54.556 53.050 -0.014 0.000 0.995 35 N CB -1.294 37.193 38.487 0.001 0.000 1.065 35 N HN 0.536 nan 8.380 nan 0.000 0.585 36 A N -0.140 122.649 122.820 -0.050 0.000 1.972 36 A HA 0.384 4.711 4.320 0.011 0.000 0.219 36 A C 1.922 179.469 177.584 -0.061 0.000 1.169 36 A CA 2.221 54.217 52.037 -0.068 0.000 0.635 36 A CB -0.515 18.402 19.000 -0.138 0.000 0.810 36 A HN 1.507 nan 8.150 nan 0.000 0.446 37 G N -1.729 107.036 108.800 -0.059 0.000 2.198 37 G HA2 -0.164 3.802 3.960 0.011 0.000 0.156 37 G HA3 -0.164 3.802 3.960 0.011 0.000 0.156 37 G C 0.744 175.600 174.900 -0.073 0.000 1.012 37 G CA 0.526 45.595 45.100 -0.052 0.000 0.692 37 G HN 0.492 nan 8.290 nan 0.000 0.492 38 K N 0.407 120.765 120.400 -0.070 0.000 2.000 38 K HA -0.123 4.203 4.320 0.011 0.000 0.218 38 K C 2.459 179.053 176.600 -0.010 0.000 1.053 38 K CA 2.312 58.587 56.287 -0.021 0.000 0.946 38 K CB -0.806 31.707 32.500 0.022 0.000 0.723 38 K HN 0.258 nan 8.250 nan 0.000 0.446 39 T N 0.869 115.385 114.554 -0.063 0.000 2.684 39 T HA -0.173 4.184 4.350 0.011 0.000 0.267 39 T C 2.023 176.598 174.700 -0.210 0.000 1.036 39 T CA 2.044 64.036 62.100 -0.180 0.000 1.148 39 T CB -0.666 68.151 68.868 -0.086 0.000 0.863 39 T HN 0.352 nan 8.240 nan 0.000 0.436 40 T N 2.567 117.112 114.554 -0.015 0.000 2.684 40 T HA -0.097 4.260 4.350 0.011 0.000 0.267 40 T C 1.894 176.569 174.700 -0.042 0.000 1.036 40 T CA 1.172 63.309 62.100 0.062 0.000 1.148 40 T CB -0.589 68.299 68.868 0.033 0.000 0.863 40 T HN 0.152 nan 8.240 nan 0.000 0.436 41 L N 0.978 122.125 121.223 -0.127 0.000 2.079 41 L HA 0.006 4.352 4.340 0.011 0.000 0.210 41 L C 2.134 178.898 176.870 -0.177 0.000 1.081 41 L CA 1.513 56.197 54.840 -0.261 0.000 0.752 41 L CB -0.968 40.853 42.059 -0.397 0.000 0.896 41 L HN 0.184 nan 8.230 nan 0.000 0.433 42 L N -0.982 120.198 121.223 -0.073 0.000 2.056 42 L HA -0.174 4.172 4.340 0.011 0.000 0.207 42 L C 2.570 179.327 176.870 -0.187 0.000 1.078 42 L CA 1.687 56.468 54.840 -0.099 0.000 0.749 42 L CB -0.936 41.002 42.059 -0.202 0.000 0.901 42 L HN 0.402 nan 8.230 nan 0.000 0.433 43 H N -1.254 117.781 119.070 -0.059 0.000 2.421 43 H HA -0.063 4.499 4.556 0.011 0.000 0.298 43 H C 2.177 177.458 175.328 -0.079 0.000 1.087 43 H CA 1.479 57.489 56.048 -0.064 0.000 1.330 43 H CB -0.192 29.542 29.762 -0.047 0.000 1.388 43 H HN 0.305 nan 8.280 nan 0.000 0.526 44 M N 0.473 120.078 119.600 0.007 0.000 2.279 44 M HA -0.085 4.402 4.480 0.011 0.000 0.264 44 M C 2.042 178.297 176.300 -0.074 0.000 1.062 44 M CA 0.926 56.210 55.300 -0.028 0.000 1.099 44 M CB -0.701 31.881 32.600 -0.031 0.000 1.394 44 M HN 0.217 nan 8.290 nan 0.000 0.426 45 L N -0.826 120.315 121.223 -0.136 0.000 2.591 45 L HA 0.018 4.365 4.340 0.011 0.000 0.228 45 L C 0.421 177.231 176.870 -0.102 0.000 1.133 45 L CA -0.052 54.682 54.840 -0.177 0.000 0.880 45 L CB -0.318 41.521 42.059 -0.368 0.000 1.033 45 L HN 0.187 nan 8.230 nan 0.000 0.450 60 T N -0.117 114.448 114.554 0.019 0.000 0.541 60 T HA -0.006 4.350 4.350 0.011 0.000 0.774 60 T C 0.066 174.771 174.700 0.007 0.000 0.992 60 T CA 0.638 62.755 62.100 0.027 0.000 4.077 60 T CB -1.840 67.040 68.868 0.020 0.000 2.303 60 T HN 0.810 nan 8.240 nan 0.000 0.398 61 S N -0.039 115.656 115.700 -0.008 0.000 2.638 61 S HA 0.687 5.163 4.470 0.011 0.000 0.302 61 S C -1.500 173.010 174.600 -0.151 0.000 1.096 61 S CA -0.627 57.508 58.200 -0.108 0.000 0.953 61 S CB 1.651 64.807 63.200 -0.073 0.000 1.107 61 S HN 0.647 nan 8.310 nan 0.000 0.503 62 E N 0.673 120.719 120.200 -0.256 0.000 2.390 62 E HA 0.421 4.778 4.350 0.011 0.000 0.277 62 E C -1.719 174.718 176.600 -0.272 0.000 0.939 62 E CA -0.687 55.586 56.400 -0.211 0.000 0.769 62 E CB 2.231 31.826 29.700 -0.176 0.000 1.251 62 E HN 0.577 nan 8.360 nan 0.000 0.450 63 E N 2.363 122.450 120.200 -0.189 0.000 2.256 63 E HA 0.434 4.790 4.350 0.011 0.000 0.268 63 E C -1.726 174.824 176.600 -0.082 0.000 0.877 63 E CA -0.771 55.527 56.400 -0.169 0.000 0.757 63 E CB 1.524 31.126 29.700 -0.163 0.000 1.183 63 E HN 0.260 nan 8.360 nan 0.000 0.418 64 L N 3.205 124.411 121.223 -0.028 0.000 2.401 64 L HA 0.636 4.983 4.340 0.011 0.000 0.266 64 L C -1.470 175.486 176.870 0.142 0.000 0.991 64 L CA -0.238 54.639 54.840 0.060 0.000 0.818 64 L CB 2.109 44.207 42.059 0.064 0.000 1.321 64 L HN 0.635 nan 8.230 nan 0.000 0.413 65 T N 5.983 120.605 114.554 0.114 0.000 2.928 65 T HA 0.611 4.968 4.350 0.011 0.000 0.296 65 T C -0.407 174.366 174.700 0.122 0.000 1.000 65 T CA -0.206 61.948 62.100 0.090 0.000 0.989 65 T CB 1.403 70.288 68.868 0.027 0.000 1.005 65 T HN 0.428 nan 8.240 nan 0.000 0.442 66 I N 3.046 123.714 120.570 0.164 0.000 2.439 66 I HA 0.552 4.729 4.170 0.011 0.000 0.285 66 I C 0.839 177.023 176.117 0.113 0.000 1.021 66 I CA -0.567 60.831 61.300 0.163 0.000 1.091 66 I CB 1.227 39.378 38.000 0.252 0.000 1.242 66 I HN 0.950 nan 8.210 nan 0.000 0.439 67 A N 5.390 128.257 122.820 0.078 0.000 5.295 67 A HA -0.261 4.066 4.320 0.011 0.000 0.313 67 A C 1.498 179.089 177.584 0.012 0.000 1.912 67 A CA 1.216 53.281 52.037 0.046 0.000 0.714 67 A CB -1.892 17.144 19.000 0.060 0.000 1.319 67 A HN 1.028 nan 8.150 nan 0.000 0.375 68 G N -2.016 106.779 108.800 -0.009 0.000 3.141 68 G HA2 0.450 4.416 3.960 0.011 0.000 0.218 68 G HA3 0.450 4.416 3.960 0.011 0.000 0.218 68 G C 0.323 175.182 174.900 -0.069 0.000 1.170 68 G CA 0.817 45.896 45.100 -0.035 0.000 0.769 68 G HN 0.464 nan 8.290 nan 0.000 0.546 69 M N 0.854 120.400 119.600 -0.090 0.000 2.364 69 M HA 0.452 4.939 4.480 0.011 0.000 0.334 69 M C -0.516 175.556 176.300 -0.380 0.000 1.107 69 M CA -0.582 54.555 55.300 -0.272 0.000 0.988 69 M CB 1.319 33.733 32.600 -0.311 0.000 1.673 69 M HN -0.023 nan 8.290 nan 0.000 0.441 70 T N 3.274 117.516 114.554 -0.521 0.000 2.881 70 T HA 0.791 5.148 4.350 0.011 0.000 0.290 70 T C -1.668 172.722 174.700 -0.518 0.000 1.000 70 T CA -0.375 61.508 62.100 -0.361 0.000 0.978 70 T CB 0.598 69.399 68.868 -0.111 0.000 0.997 70 T HN 0.324 nan 8.240 nan 0.000 0.443 71 F N 2.299 122.165 119.950 -0.139 0.000 2.482 71 F HA 0.666 5.200 4.527 0.010 0.000 0.331 71 F C 0.538 176.068 175.800 -0.450 0.000 1.115 71 F CA -0.786 56.999 58.000 -0.358 0.000 0.955 71 F CB 2.488 41.166 39.000 -0.538 0.000 1.136 71 F HN 0.448 nan 8.300 nan 0.000 0.452 72 T N 0.461 114.813 114.554 -0.337 0.000 2.886 72 T HA 0.551 4.907 4.350 0.011 0.000 0.292 72 T C -0.341 174.034 174.700 -0.541 0.000 1.012 72 T CA -0.952 60.884 62.100 -0.440 0.000 0.982 72 T CB 1.710 70.321 68.868 -0.429 0.000 1.018 72 T HN 0.693 nan 8.240 nan 0.000 0.451 73 T N 0.323 114.533 114.554 -0.573 0.000 2.902 73 T HA 0.836 5.193 4.350 0.011 0.000 0.283 73 T C -0.810 173.527 174.700 -0.606 0.000 1.009 73 T CA -0.692 61.181 62.100 -0.379 0.000 1.051 73 T CB 0.558 69.311 68.868 -0.192 0.000 0.999 73 T HN 0.470 nan 8.240 nan 0.000 0.474 74 F N 0.187 120.084 119.950 -0.088 0.000 2.596 74 F HA 0.356 4.889 4.527 0.011 0.000 0.311 74 F C -0.415 175.217 175.800 -0.279 0.000 1.116 74 F CA -1.246 56.638 58.000 -0.192 0.000 0.957 74 F CB 2.263 41.097 39.000 -0.277 0.000 1.250 74 F HN 0.537 nan 8.300 nan 0.000 0.444 75 D N 3.729 124.092 120.400 -0.062 0.000 2.210 75 D HA 0.582 5.229 4.640 0.011 0.000 0.249 75 D C -0.349 175.800 176.300 -0.252 0.000 1.062 75 D CA -0.050 53.871 54.000 -0.132 0.000 0.891 75 D CB 2.036 42.800 40.800 -0.061 0.000 1.186 75 D HN 0.293 nan 8.370 nan 0.000 0.432 76 L N 0.254 121.348 121.223 -0.215 0.000 2.271 76 L HA 0.665 5.012 4.340 0.011 0.000 0.265 76 L C 1.032 177.886 176.870 -0.025 0.000 1.013 76 L CA -0.885 53.850 54.840 -0.174 0.000 0.820 76 L CB 1.455 43.424 42.059 -0.150 0.000 1.352 76 L HN 0.601 nan 8.230 nan 0.000 0.443 84 R N 0.191 120.679 120.500 -0.021 0.000 2.577 84 R HA 0.176 4.522 4.340 0.011 0.000 0.344 84 R C 1.342 177.412 176.300 -0.383 0.000 1.037 84 R CA -0.119 55.860 56.100 -0.202 0.000 1.102 84 R CB 0.689 30.812 30.300 -0.295 0.000 1.313 84 R HN -0.109 nan 8.270 nan 0.000 0.561 85 V N 1.899 121.738 119.914 -0.125 0.000 2.409 85 V HA -0.312 3.815 4.120 0.011 0.000 0.261 85 V C 2.162 178.151 176.094 -0.176 0.000 1.099 85 V CA 2.182 64.421 62.300 -0.101 0.000 1.100 85 V CB -0.559 31.272 31.823 0.014 0.000 0.677 85 V HN 0.671 nan 8.190 nan 0.000 0.460 86 W N 0.637 121.752 121.300 -0.308 0.000 2.525 86 W HA -0.057 4.607 4.660 0.006 0.000 0.259 86 W C 1.724 178.013 176.519 -0.384 0.000 1.253 86 W CA 0.849 57.782 57.345 -0.686 0.000 1.262 86 W CB -0.927 27.760 29.460 -1.288 0.000 1.122 86 W HN 0.277 nan 8.180 nan 0.000 0.607 87 K N 0.861 120.702 120.400 -0.931 0.000 2.217 87 K HA -0.100 4.226 4.320 0.011 0.000 0.202 87 K C 1.416 177.834 176.600 -0.303 0.000 1.051 87 K CA 1.073 56.898 56.287 -0.770 0.000 0.952 87 K CB -0.295 31.699 32.500 -0.843 0.000 0.736 87 K HN 0.053 nan 8.250 nan 0.000 0.453 88 N N 0.283 118.865 118.700 -0.197 0.000 2.573 88 N HA -0.150 4.596 4.740 0.011 0.000 0.187 88 N C 1.098 176.648 175.510 0.066 0.000 1.107 88 N CA 0.879 53.893 53.050 -0.061 0.000 0.918 88 N CB 0.002 38.468 38.487 -0.036 0.000 0.966 88 N HN 0.284 nan 8.380 nan 0.000 0.448 89 Y N 0.516 120.784 120.300 -0.053 0.000 2.507 89 Y HA 0.185 4.742 4.550 0.011 0.000 0.263 89 Y C 1.770 177.707 175.900 0.062 0.000 1.093 89 Y CA -0.141 57.989 58.100 0.051 0.000 1.285 89 Y CB -0.075 38.488 38.460 0.171 0.000 1.115 89 Y HN -0.200 nan 8.280 nan 0.000 0.533 90 L N 1.353 122.586 121.223 0.017 0.000 2.137 90 L HA -0.173 4.174 4.340 0.011 0.000 0.213 90 L C -0.875 175.936 176.870 -0.098 0.000 1.085 90 L CA 1.980 56.803 54.840 -0.029 0.000 0.760 90 L CB -1.695 40.348 42.059 -0.027 0.000 0.893 90 L HN 0.143 nan 8.230 nan 0.000 0.434 91 P HA -0.014 nan 4.420 nan 0.000 0.233 91 P C 0.897 178.121 177.300 -0.127 0.000 1.167 91 P CA 1.196 64.240 63.100 -0.094 0.000 0.770 91 P CB 0.101 31.760 31.700 -0.068 0.000 0.837 92 A N -0.658 122.025 122.820 -0.229 0.000 2.288 92 A HA 0.199 4.526 4.320 0.011 0.000 0.216 92 A C 1.074 178.493 177.584 -0.275 0.000 1.199 92 A CA -0.284 51.603 52.037 -0.250 0.000 0.891 92 A CB -0.809 18.018 19.000 -0.288 0.000 0.923 92 A HN 0.221 nan 8.150 nan 0.000 0.500 93 I N -3.366 117.028 120.570 -0.293 0.000 3.004 93 I HA 0.263 4.440 4.170 0.011 0.000 0.287 93 I C 0.158 176.227 176.117 -0.081 0.000 1.144 93 I CA -0.276 60.915 61.300 -0.181 0.000 1.353 93 I CB 0.477 38.419 38.000 -0.096 0.000 1.417 93 I HN -0.016 nan 8.210 nan 0.000 0.602 94 N N 2.246 120.922 118.700 -0.041 0.000 2.160 94 N HA 0.319 5.066 4.740 0.011 0.000 0.226 94 N C -0.097 175.417 175.510 0.007 0.000 1.256 94 N CA 0.010 53.047 53.050 -0.021 0.000 0.890 94 N CB 1.644 40.114 38.487 -0.028 0.000 1.116 94 N HN 0.928 nan 8.380 nan 0.000 0.517 95 G N 0.546 109.368 108.800 0.036 0.000 2.596 95 G HA2 0.494 4.461 3.960 0.011 0.000 0.296 95 G HA3 0.494 4.461 3.960 0.011 0.000 0.296 95 G C -1.732 173.247 174.900 0.131 0.000 1.513 95 G CA -0.572 44.569 45.100 0.068 0.000 0.851 95 G HN -0.008 nan 8.290 nan 0.000 0.548 96 I N 1.084 121.743 120.570 0.149 0.000 2.436 96 I HA 0.430 4.606 4.170 0.011 0.000 0.289 96 I C -0.458 175.785 176.117 0.209 0.000 1.010 96 I CA -1.188 60.241 61.300 0.215 0.000 1.098 96 I CB 2.415 40.551 38.000 0.226 0.000 1.266 96 I HN 0.181 nan 8.210 nan 0.000 0.434 97 V N 6.820 126.877 119.914 0.239 0.000 2.293 97 V HA 0.262 4.389 4.120 0.011 0.000 0.275 97 V C -0.581 175.613 176.094 0.166 0.000 1.021 97 V CA -0.488 61.884 62.300 0.120 0.000 0.815 97 V CB 1.042 32.837 31.823 -0.046 0.000 1.025 97 V HN 0.435 nan 8.190 nan 0.000 0.448 98 F N 6.206 126.193 119.950 0.061 0.000 2.391 98 F HA 0.644 5.177 4.527 0.010 0.000 0.359 98 F C -0.388 175.432 175.800 0.032 0.000 1.122 98 F CA -0.483 57.560 58.000 0.071 0.000 1.120 98 F CB 0.943 40.007 39.000 0.106 0.000 1.142 98 F HN 0.275 nan 8.300 nan 0.000 0.483 99 L N 6.464 127.468 121.223 -0.366 0.000 2.307 99 L HA 0.570 4.916 4.340 0.011 0.000 0.282 99 L C -0.718 176.004 176.870 -0.247 0.000 1.051 99 L CA -0.548 54.160 54.840 -0.220 0.000 0.804 99 L CB 1.655 43.592 42.059 -0.204 0.000 1.197 99 L HN 0.330 nan 8.230 nan 0.000 0.431 100 V N 1.506 121.389 119.914 -0.051 0.000 2.540 100 V HA 0.314 4.440 4.120 0.011 0.000 0.302 100 V C -0.621 175.465 176.094 -0.014 0.000 1.035 100 V CA -0.779 61.530 62.300 0.015 0.000 0.873 100 V CB 1.936 33.772 31.823 0.021 0.000 0.992 100 V HN 0.620 nan 8.190 nan 0.000 0.428 101 D N 2.758 123.163 120.400 0.009 0.000 2.393 101 D HA 0.162 4.808 4.640 0.011 0.000 0.232 101 D C 0.843 177.155 176.300 0.020 0.000 1.192 101 D CA -0.162 53.845 54.000 0.013 0.000 0.882 101 D CB 1.127 41.943 40.800 0.026 0.000 1.038 101 D HN 0.616 nan 8.370 nan 0.000 0.499 102 C N 3.106 122.402 119.300 -0.006 0.000 2.472 102 C HA 0.088 4.555 4.460 0.011 0.000 0.278 102 C C 2.239 177.238 174.990 0.014 0.000 1.447 102 C CA 0.611 59.607 59.018 -0.036 0.000 1.773 102 C CB -1.194 26.508 27.740 -0.063 0.000 1.793 102 C HN 0.734 nan 8.230 nan 0.000 0.544 103 A N -0.698 122.173 122.820 0.086 0.000 2.132 103 A HA 0.021 4.348 4.320 0.011 0.000 0.213 103 A C 0.927 178.670 177.584 0.265 0.000 1.154 103 A CA 0.695 52.838 52.037 0.177 0.000 0.753 103 A CB -0.153 18.906 19.000 0.098 0.000 0.826 103 A HN 0.485 nan 8.150 nan 0.000 0.469 104 D N -0.320 120.197 120.400 0.194 0.000 2.468 104 D HA 0.205 4.852 4.640 0.011 0.000 0.218 104 D C 0.301 176.754 176.300 0.256 0.000 1.155 104 D CA -0.233 53.878 54.000 0.184 0.000 0.924 104 D CB 0.191 41.053 40.800 0.102 0.000 1.029 104 D HN 0.329 nan 8.370 nan 0.000 0.515 105 H N 1.737 120.829 119.070 0.037 0.000 2.423 105 H HA -0.040 4.523 4.556 0.010 0.000 0.297 105 H C 1.367 176.726 175.328 0.051 0.000 1.075 105 H CA 0.888 56.963 56.048 0.044 0.000 1.342 105 H CB 0.268 30.051 29.762 0.035 0.000 1.395 105 H HN 0.538 nan 8.280 nan 0.000 0.530 106 E N 0.553 120.859 120.200 0.177 0.000 2.338 106 E HA -0.078 4.279 4.350 0.011 0.000 0.197 106 E C 1.290 177.949 176.600 0.097 0.000 1.007 106 E CA 0.538 57.004 56.400 0.109 0.000 0.849 106 E CB 0.093 29.835 29.700 0.070 0.000 0.774 106 E HN 0.469 nan 8.360 nan 0.000 0.506 107 R N 0.122 120.687 120.500 0.109 0.000 2.397 107 R HA 0.203 4.550 4.340 0.011 0.000 0.241 107 R C 1.939 178.318 176.300 0.131 0.000 0.914 107 R CA -0.157 56.004 56.100 0.102 0.000 1.071 107 R CB 0.236 30.588 30.300 0.088 0.000 1.116 107 R HN 0.104 nan 8.270 nan 0.000 0.524 108 L N 0.666 121.978 121.223 0.147 0.000 1.990 108 L HA -0.248 4.099 4.340 0.011 0.000 0.213 108 L C 2.317 179.313 176.870 0.209 0.000 1.072 108 L CA 1.371 56.337 54.840 0.210 0.000 0.755 108 L CB -0.499 41.661 42.059 0.169 0.000 0.889 108 L HN 0.204 nan 8.230 nan 0.000 0.432 109 L N -0.109 121.184 121.223 0.116 0.000 2.083 109 L HA -0.228 4.118 4.340 0.011 0.000 0.209 109 L C 2.430 179.310 176.870 0.016 0.000 1.083 109 L CA 1.827 56.691 54.840 0.041 0.000 0.752 109 L CB -0.630 41.449 42.059 0.033 0.000 0.899 109 L HN 0.293 nan 8.230 nan 0.000 0.433 110 E N -1.083 119.152 120.200 0.057 0.000 2.077 110 E HA -0.249 4.107 4.350 0.011 0.000 0.193 110 E C 2.238 178.889 176.600 0.085 0.000 0.989 110 E CA 1.298 57.733 56.400 0.059 0.000 0.800 110 E CB -0.184 29.558 29.700 0.070 0.000 0.746 110 E HN 0.610 nan 8.360 nan 0.000 0.452 111 S N 0.297 116.087 115.700 0.151 0.000 2.368 111 S HA -0.191 4.286 4.470 0.011 0.000 0.225 111 S C 1.976 176.674 174.600 0.164 0.000 1.030 111 S CA 1.612 59.987 58.200 0.292 0.000 0.999 111 S CB -0.218 63.244 63.200 0.436 0.000 0.844 111 S HN 0.234 nan 8.310 nan 0.000 0.459 112 K N 0.467 120.756 120.400 -0.185 0.000 2.147 112 K HA -0.099 4.228 4.320 0.011 0.000 0.205 112 K C 1.866 178.221 176.600 -0.409 0.000 1.049 112 K CA 1.514 57.322 56.287 -0.799 0.000 0.936 112 K CB -0.140 31.779 32.500 -0.968 0.000 0.722 112 K HN 0.527 nan 8.250 nan 0.000 0.446 113 E N 0.201 120.296 120.200 -0.176 0.000 2.106 113 E HA -0.150 4.206 4.350 0.011 0.000 0.192 113 E C 1.877 178.449 176.600 -0.047 0.000 0.984 113 E CA 0.737 57.079 56.400 -0.097 0.000 0.806 113 E CB 0.120 29.800 29.700 -0.033 0.000 0.750 113 E HN 0.290 nan 8.360 nan 0.000 0.458 114 E N 0.897 121.113 120.200 0.027 0.000 2.047 114 E HA -0.167 4.190 4.350 0.011 0.000 0.191 114 E C 2.205 178.818 176.600 0.022 0.000 0.987 114 E CA 0.572 57.049 56.400 0.128 0.000 0.799 114 E CB -0.337 29.542 29.700 0.299 0.000 0.752 114 E HN 0.153 nan 8.360 nan 0.000 0.449 115 L N 2.038 123.109 121.223 -0.254 0.000 2.017 115 L HA -0.180 4.167 4.340 0.011 0.000 0.208 115 L C 1.601 178.302 176.870 -0.282 0.000 1.073 115 L CA 1.913 56.400 54.840 -0.588 0.000 0.745 115 L CB -0.558 40.938 42.059 -0.939 0.000 0.894 115 L HN -0.067 nan 8.230 nan 0.000 0.432 116 D N -0.990 119.264 120.400 -0.244 0.000 2.092 116 D HA -0.215 4.431 4.640 0.011 0.000 0.193 116 D C 2.333 178.586 176.300 -0.078 0.000 0.994 116 D CA 1.635 55.541 54.000 -0.156 0.000 0.828 116 D CB -0.351 40.360 40.800 -0.148 0.000 0.963 116 D HN 0.392 nan 8.370 nan 0.000 0.450 117 S N -0.193 115.483 115.700 -0.040 0.000 2.370 117 S HA -0.150 4.327 4.470 0.011 0.000 0.226 117 S C 1.820 176.440 174.600 0.033 0.000 1.033 117 S CA 0.549 58.756 58.200 0.012 0.000 1.011 117 S CB -0.252 62.983 63.200 0.059 0.000 0.852 117 S HN 0.072 nan 8.310 nan 0.000 0.457 118 L N 1.205 122.458 121.223 0.051 0.000 2.201 118 L HA 0.164 4.511 4.340 0.011 0.000 0.212 118 L C 2.088 178.976 176.870 0.029 0.000 1.105 118 L CA 1.613 56.504 54.840 0.085 0.000 0.775 118 L CB -0.581 41.551 42.059 0.121 0.000 0.913 118 L HN 0.417 nan 8.230 nan 0.000 0.440 119 M N -1.869 117.720 119.600 -0.018 0.000 2.558 119 M HA 0.013 4.500 4.480 0.011 0.000 0.255 119 M C 1.186 177.475 176.300 -0.018 0.000 1.113 119 M CA 1.026 56.312 55.300 -0.024 0.000 1.097 119 M CB -0.274 32.295 32.600 -0.052 0.000 1.426 119 M HN 0.348 nan 8.290 nan 0.000 0.488 120 T N -3.535 111.009 114.554 -0.015 0.000 3.176 120 T HA 0.118 4.475 4.350 0.011 0.000 0.263 120 T C -0.024 174.669 174.700 -0.012 0.000 1.021 120 T CA -0.521 61.569 62.100 -0.016 0.000 0.905 120 T CB -0.155 68.701 68.868 -0.019 0.000 1.057 120 T HN 0.031 nan 8.240 nan 0.000 0.558 121 D N 1.769 122.166 120.400 -0.005 0.000 2.347 121 D HA 0.179 4.826 4.640 0.011 0.000 0.235 121 D C 0.871 177.163 176.300 -0.013 0.000 1.149 121 D CA -0.311 53.683 54.000 -0.010 0.000 0.850 121 D CB 1.318 42.119 40.800 0.001 0.000 1.061 121 D HN 0.345 nan 8.370 nan 0.000 0.487 122 E N 1.389 121.577 120.200 -0.020 0.000 2.265 122 E HA -0.123 4.234 4.350 0.011 0.000 0.196 122 E C 1.299 177.885 176.600 -0.022 0.000 0.996 122 E CA 0.982 57.370 56.400 -0.020 0.000 0.832 122 E CB 0.251 29.938 29.700 -0.023 0.000 0.756 122 E HN 0.511 nan 8.360 nan 0.000 0.491 123 T N 1.303 115.841 114.554 -0.027 0.000 2.915 123 T HA -0.064 4.292 4.350 0.011 0.000 0.269 123 T C 1.755 176.442 174.700 -0.023 0.000 1.071 123 T CA 0.986 63.068 62.100 -0.032 0.000 1.132 123 T CB -0.091 68.750 68.868 -0.046 0.000 0.878 123 T HN 0.346 nan 8.240 nan 0.000 0.479 124 I N -1.909 118.656 120.570 -0.009 0.000 3.817 124 I HA 0.639 4.816 4.170 0.011 0.000 0.325 124 I C 1.826 177.944 176.117 0.002 0.000 1.550 124 I CA -0.536 60.765 61.300 0.001 0.000 1.100 124 I CB -0.182 37.834 38.000 0.028 0.000 1.216 124 I HN -0.034 nan 8.210 nan 0.000 0.481 125 A N 2.001 124.817 122.820 -0.006 0.000 2.148 125 A HA -0.168 4.158 4.320 0.011 0.000 0.222 125 A C 1.618 179.194 177.584 -0.013 0.000 1.161 125 A CA 1.851 53.882 52.037 -0.009 0.000 0.662 125 A CB -0.559 18.434 19.000 -0.013 0.000 0.799 125 A HN 0.680 nan 8.150 nan 0.000 0.466 126 N N -0.954 117.737 118.700 -0.016 0.000 2.159 126 N HA 0.145 4.891 4.740 0.011 0.000 0.217 126 N C -0.542 174.951 175.510 -0.029 0.000 1.223 126 N CA 0.053 53.088 53.050 -0.025 0.000 0.896 126 N CB 0.994 39.467 38.487 -0.024 0.000 1.064 126 N HN 0.178 nan 8.380 nan 0.000 0.518 127 V N 4.862 124.768 119.914 -0.013 0.000 2.470 127 V HA 0.152 4.279 4.120 0.011 0.000 0.276 127 V C -1.825 174.267 176.094 -0.004 0.000 1.040 127 V CA -1.255 61.043 62.300 -0.004 0.000 1.008 127 V CB 0.760 32.595 31.823 0.019 0.000 0.990 127 V HN 0.043 nan 8.190 nan 0.000 0.477 128 P HA 0.103 nan 4.420 nan 0.000 0.265 128 P C -0.639 176.702 177.300 0.069 0.000 1.187 128 P CA 0.348 63.419 63.100 -0.047 0.000 0.766 128 P CB 0.805 32.419 31.700 -0.143 0.000 0.820 129 I N 3.435 124.099 120.570 0.157 0.000 2.411 129 I HA 0.213 4.389 4.170 0.011 0.000 0.284 129 I C 0.109 176.421 176.117 0.325 0.000 1.012 129 I CA -1.068 60.354 61.300 0.204 0.000 1.119 129 I CB 1.644 39.725 38.000 0.135 0.000 1.261 129 I HN 0.190 nan 8.210 nan 0.000 0.448 130 L N 8.633 130.046 121.223 0.316 0.000 2.264 130 L HA 0.575 4.921 4.340 0.011 0.000 0.289 130 L C -0.780 176.208 176.870 0.197 0.000 1.044 130 L CA 0.162 55.191 54.840 0.315 0.000 0.807 130 L CB 0.814 43.001 42.059 0.214 0.000 1.192 130 L HN 0.405 nan 8.230 nan 0.000 0.425 131 I N 6.454 127.119 120.570 0.159 0.000 2.339 131 I HA 0.300 4.476 4.170 0.011 0.000 0.290 131 I C -0.668 175.520 176.117 0.118 0.000 0.994 131 I CA -0.428 60.974 61.300 0.171 0.000 1.191 131 I CB 1.267 39.331 38.000 0.106 0.000 1.343 131 I HN 0.499 nan 8.210 nan 0.000 0.458 132 L N 6.130 127.415 121.223 0.105 0.000 2.265 132 L HA 0.452 4.799 4.340 0.011 0.000 0.289 132 L C 0.769 177.654 176.870 0.026 0.000 1.033 132 L CA -0.521 54.363 54.840 0.074 0.000 0.814 132 L CB 1.318 43.405 42.059 0.047 0.000 1.203 132 L HN 0.677 nan 8.230 nan 0.000 0.423 133 G N 2.162 110.963 108.800 0.002 0.000 2.639 133 G HA2 0.105 4.072 3.960 0.011 0.000 0.312 133 G HA3 0.105 4.072 3.960 0.011 0.000 0.312 133 G C -0.198 174.698 174.900 -0.007 0.000 0.911 133 G CA -0.286 44.786 45.100 -0.048 0.000 1.410 133 G HN 0.577 nan 8.290 nan 0.000 0.469 134 N N 1.286 119.983 118.700 -0.006 0.000 2.493 134 N HA 0.269 5.016 4.740 0.011 0.000 0.275 134 N C 0.708 176.226 175.510 0.013 0.000 1.186 134 N CA -0.419 52.639 53.050 0.014 0.000 0.978 134 N CB 0.463 38.949 38.487 -0.002 0.000 1.184 134 N HN 0.489 nan 8.380 nan 0.000 0.487 135 K N 0.662 121.079 120.400 0.028 0.000 3.299 135 K HA -0.129 4.198 4.320 0.011 0.000 0.284 135 K C 0.784 177.400 176.600 0.027 0.000 1.235 135 K CA 0.811 57.115 56.287 0.029 0.000 0.833 135 K CB -2.131 30.384 32.500 0.025 0.000 1.330 135 K HN 0.678 nan 8.250 nan 0.000 0.510 136 I N -1.383 119.202 120.570 0.026 0.000 3.083 136 I HA -0.160 4.017 4.170 0.011 0.000 0.273 136 I C 1.686 177.816 176.117 0.022 0.000 1.297 136 I CA 1.455 62.767 61.300 0.020 0.000 1.452 136 I CB -0.339 37.670 38.000 0.015 0.000 1.078 136 I HN 0.166 nan 8.210 nan 0.000 0.484 137 D N 1.128 121.544 120.400 0.025 0.000 2.317 137 D HA -0.100 4.547 4.640 0.011 0.000 0.211 137 D C 0.779 177.092 176.300 0.022 0.000 0.966 137 D CA 0.223 54.236 54.000 0.022 0.000 0.876 137 D CB -0.140 40.674 40.800 0.023 0.000 0.927 137 D HN 0.358 nan 8.370 nan 0.000 0.519 138 R N 1.726 122.243 120.500 0.027 0.000 2.340 138 R HA 0.147 4.494 4.340 0.011 0.000 0.300 138 R C -1.322 174.999 176.300 0.035 0.000 1.069 138 R CA -1.399 54.719 56.100 0.030 0.000 0.984 138 R CB 0.939 31.262 30.300 0.039 0.000 1.003 138 R HN 0.071 nan 8.270 nan 0.000 0.459 139 P HA -0.175 nan 4.420 nan 0.000 0.219 139 P C 0.688 178.018 177.300 0.051 0.000 1.146 139 P CA 1.266 64.385 63.100 0.032 0.000 0.808 139 P CB 0.303 32.016 31.700 0.022 0.000 0.779 140 E N 0.177 120.418 120.200 0.068 0.000 2.502 140 E HA 0.084 4.440 4.350 0.011 0.000 0.194 140 E C 0.700 177.441 176.600 0.236 0.000 1.062 140 E CA -0.099 56.379 56.400 0.130 0.000 0.867 140 E CB -0.660 29.078 29.700 0.063 0.000 0.888 140 E HN 0.052 nan 8.360 nan 0.000 0.510 141 A N 2.449 125.345 122.820 0.126 0.000 2.483 141 A HA 0.350 4.677 4.320 0.011 0.000 0.238 141 A C 0.899 178.487 177.584 0.007 0.000 1.070 141 A CA -0.396 51.683 52.037 0.070 0.000 0.770 141 A CB -0.180 18.839 19.000 0.031 0.000 1.008 141 A HN 0.450 nan 8.150 nan 0.000 0.497 142 I N 0.252 120.765 120.570 -0.095 0.000 3.079 142 I HA 0.519 4.695 4.170 0.011 0.000 0.295 142 I C 0.642 176.715 176.117 -0.074 0.000 1.094 142 I CA -0.366 60.863 61.300 -0.119 0.000 1.295 142 I CB 0.883 38.759 38.000 -0.207 0.000 1.443 142 I HN 0.650 nan 8.210 nan 0.000 0.607 143 S N 0.927 116.590 115.700 -0.061 0.000 2.693 143 S HA 0.209 4.686 4.470 0.011 0.000 0.276 143 S C 0.774 175.331 174.600 -0.072 0.000 1.192 143 S CA -0.398 57.773 58.200 -0.049 0.000 0.994 143 S CB 1.704 64.888 63.200 -0.027 0.000 1.012 143 S HN 0.862 nan 8.310 nan 0.000 0.550 144 E N 0.570 120.726 120.200 -0.075 0.000 2.058 144 E HA -0.252 4.105 4.350 0.011 0.000 0.194 144 E C 1.884 178.429 176.600 -0.091 0.000 0.997 144 E CA 1.489 57.822 56.400 -0.112 0.000 0.801 144 E CB -0.242 29.385 29.700 -0.122 0.000 0.746 144 E HN 0.864 nan 8.360 nan 0.000 0.450 145 E N 0.379 120.566 120.200 -0.020 0.000 2.097 145 E HA -0.286 4.071 4.350 0.011 0.000 0.196 145 E C 2.269 178.912 176.600 0.070 0.000 1.000 145 E CA 1.364 57.811 56.400 0.078 0.000 0.804 145 E CB -0.071 29.675 29.700 0.077 0.000 0.740 145 E HN 0.109 nan 8.360 nan 0.000 0.454 146 R N 0.009 120.513 120.500 0.007 0.000 2.075 146 R HA -0.143 4.203 4.340 0.011 0.000 0.232 146 R C 2.561 178.843 176.300 -0.029 0.000 1.126 146 R CA 1.117 57.217 56.100 -0.000 0.000 0.963 146 R CB -0.266 30.015 30.300 -0.031 0.000 0.858 146 R HN 0.228 nan 8.270 nan 0.000 0.435 147 L N 1.175 122.334 121.223 -0.106 0.000 1.976 147 L HA -0.150 4.197 4.340 0.011 0.000 0.209 147 L C 2.170 178.931 176.870 -0.181 0.000 1.071 147 L CA 1.831 56.541 54.840 -0.216 0.000 0.746 147 L CB -0.483 41.389 42.059 -0.311 0.000 0.890 147 L HN 0.077 nan 8.230 nan 0.000 0.432 148 R N -0.409 119.980 120.500 -0.185 0.000 2.103 148 R HA -0.207 4.140 4.340 0.011 0.000 0.242 148 R C 2.221 178.511 176.300 -0.016 0.000 1.142 148 R CA 2.050 58.005 56.100 -0.242 0.000 0.960 148 R CB -0.422 29.513 30.300 -0.609 0.000 0.858 148 R HN 0.569 nan 8.270 nan 0.000 0.439 149 E N 0.143 120.431 120.200 0.147 0.000 2.031 149 E HA -0.196 4.160 4.350 0.011 0.000 0.193 149 E C 2.097 178.792 176.600 0.159 0.000 0.994 149 E CA 1.474 58.006 56.400 0.219 0.000 0.800 149 E CB -0.066 29.740 29.700 0.176 0.000 0.752 149 E HN 0.306 nan 8.360 nan 0.000 0.447 150 M N -0.284 119.407 119.600 0.151 0.000 2.159 150 M HA -0.139 4.348 4.480 0.011 0.000 0.263 150 M C 1.717 178.184 176.300 0.278 0.000 1.063 150 M CA 1.456 56.871 55.300 0.193 0.000 1.110 150 M CB -0.164 32.562 32.600 0.211 0.000 1.374 150 M HN 0.087 nan 8.290 nan 0.000 0.411 151 F N 0.160 120.096 119.950 -0.023 0.000 2.811 151 F HA 0.140 4.674 4.527 0.011 0.000 0.301 151 F C 1.449 177.223 175.800 -0.043 0.000 1.151 151 F CA -0.117 57.856 58.000 -0.044 0.000 1.412 151 F CB -0.143 38.813 39.000 -0.073 0.000 1.113 151 F HN 0.347 nan 8.300 nan 0.000 0.579 152 G N 1.611 110.497 108.800 0.143 0.000 2.371 152 G HA2 -0.298 3.668 3.960 0.011 0.000 0.299 152 G HA3 -0.298 3.668 3.960 0.011 0.000 0.299 152 G C 0.556 175.493 174.900 0.062 0.000 1.014 152 G CA 0.181 45.337 45.100 0.093 0.000 1.097 152 G HN 0.497 nan 8.290 nan 0.000 0.512 153 L N -1.366 119.871 121.223 0.023 0.000 2.616 153 L HA 0.266 4.613 4.340 0.011 0.000 0.229 153 L C 1.173 177.970 176.870 -0.123 0.000 1.110 153 L CA -0.520 54.280 54.840 -0.067 0.000 0.884 153 L CB 0.088 42.072 42.059 -0.126 0.000 1.115 153 L HN 0.344 nan 8.230 nan 0.000 0.481 154 Y N 0.764 121.057 120.300 -0.012 0.000 2.610 154 Y HA 0.202 4.759 4.550 0.011 0.000 0.332 154 Y C 1.601 177.490 175.900 -0.018 0.000 1.201 154 Y CA 1.219 59.305 58.100 -0.024 0.000 1.465 154 Y CB 0.665 39.112 38.460 -0.022 0.000 1.283 154 Y HN 0.228 nan 8.280 nan 0.000 0.563 155 G N 2.139 111.015 108.800 0.125 0.000 2.184 155 G HA2 -0.280 3.687 3.960 0.011 0.000 0.264 155 G HA3 -0.280 3.687 3.960 0.011 0.000 0.264 155 G C 0.814 175.732 174.900 0.030 0.000 0.975 155 G CA 0.537 45.679 45.100 0.071 0.000 0.642 155 G HN 0.540 nan 8.290 nan 0.000 0.536 156 Q N -0.039 119.764 119.800 0.005 0.000 2.353 156 Q HA 0.158 4.504 4.340 0.011 0.000 0.240 156 Q C 1.562 177.545 176.000 -0.027 0.000 0.868 156 Q CA 1.175 56.971 55.803 -0.011 0.000 0.944 156 Q CB -0.087 28.642 28.738 -0.015 0.000 1.104 156 Q HN 0.859 nan 8.270 nan 0.000 0.531 157 T N -0.059 114.458 114.554 -0.061 0.000 2.860 157 T HA 0.265 4.622 4.350 0.011 0.000 0.299 157 T C 1.112 175.795 174.700 -0.029 0.000 1.045 157 T CA 0.304 62.354 62.100 -0.084 0.000 1.071 157 T CB 1.195 69.956 68.868 -0.179 0.000 0.985 157 T HN 0.212 nan 8.240 nan 0.000 0.537 158 T N -2.740 111.820 114.554 0.009 0.000 3.044 158 T HA 0.561 4.918 4.350 0.011 0.000 0.260 158 T C 0.918 175.689 174.700 0.120 0.000 1.019 158 T CA 0.001 62.148 62.100 0.078 0.000 0.921 158 T CB -0.475 68.468 68.868 0.124 0.000 1.053 158 T HN 1.790 nan 8.240 nan 0.000 0.533 159 G N 1.429 110.259 108.800 0.049 0.000 2.770 159 G HA2 -0.018 3.948 3.960 0.011 0.000 0.686 159 G HA3 -0.018 3.948 3.960 0.011 0.000 0.686 159 G C -0.615 174.353 174.900 0.114 0.000 1.180 159 G CA -1.009 44.133 45.100 0.069 0.000 0.767 159 G HN 0.244 nan 8.290 nan 0.000 0.646 160 K N 1.102 121.514 120.400 0.019 0.000 2.811 160 K HA 0.426 4.752 4.320 0.011 0.000 0.217 160 K C 1.201 177.977 176.600 0.293 0.000 1.115 160 K CA 0.371 56.704 56.287 0.077 0.000 1.179 160 K CB 0.770 33.192 32.500 -0.129 0.000 0.994 160 K HN 0.816 nan 8.250 nan 0.000 0.464 161 G N -0.371 108.630 108.800 0.335 0.000 3.247 161 G HA2 0.140 4.107 3.960 0.011 0.000 0.226 161 G HA3 0.140 4.107 3.960 0.011 0.000 0.226 161 G C -0.911 174.125 174.900 0.227 0.000 1.220 161 G CA -0.465 44.783 45.100 0.246 0.000 0.875 161 G HN 0.018 nan 8.290 nan 0.000 0.606 162 S N 0.432 116.203 115.700 0.118 0.000 2.955 162 S HA 0.433 4.909 4.470 0.011 0.000 0.294 162 S C -0.429 174.206 174.600 0.058 0.000 1.198 162 S CA -0.270 57.953 58.200 0.039 0.000 1.008 162 S CB 0.319 63.524 63.200 0.008 0.000 1.279 162 S HN 0.421 nan 8.310 nan 0.000 0.508 163 V N 3.894 123.872 119.914 0.107 0.000 2.293 163 V HA 0.280 4.406 4.120 0.011 0.000 0.275 163 V C 0.531 176.722 176.094 0.163 0.000 1.021 163 V CA -0.971 61.424 62.300 0.157 0.000 0.815 163 V CB 0.825 32.797 31.823 0.249 0.000 1.025 163 V HN 0.835 nan 8.190 nan 0.000 0.448 164 S N 5.119 120.869 115.700 0.083 0.000 2.558 164 S HA 0.137 4.614 4.470 0.011 0.000 0.288 164 S C 1.238 175.951 174.600 0.189 0.000 1.318 164 S CA -0.326 57.924 58.200 0.083 0.000 1.056 164 S CB 0.483 63.705 63.200 0.037 0.000 0.853 164 S HN 0.818 nan 8.310 nan 0.000 0.505 165 L N -0.401 120.982 121.223 0.267 0.000 2.642 165 L HA -0.003 4.344 4.340 0.011 0.000 0.236 165 L C 1.810 178.738 176.870 0.096 0.000 1.169 165 L CA 0.861 55.820 54.840 0.197 0.000 0.851 165 L CB -0.718 41.444 42.059 0.172 0.000 0.968 165 L HN 0.624 nan 8.230 nan 0.000 0.453 166 K N 0.916 121.365 120.400 0.081 0.000 2.103 166 K HA -0.071 4.256 4.320 0.011 0.000 0.204 166 K C 1.835 178.464 176.600 0.048 0.000 1.052 166 K CA 1.603 57.920 56.287 0.050 0.000 0.945 166 K CB -0.072 32.450 32.500 0.038 0.000 0.722 166 K HN 0.502 nan 8.250 nan 0.000 0.443 167 E N 0.846 121.084 120.200 0.062 0.000 2.112 167 E HA -0.011 4.346 4.350 0.011 0.000 0.190 167 E C 0.158 176.792 176.600 0.056 0.000 0.979 167 E CA 0.234 56.668 56.400 0.057 0.000 0.814 167 E CB 0.073 29.814 29.700 0.067 0.000 0.762 167 E HN 0.161 nan 8.360 nan 0.000 0.460 168 L N 2.366 123.630 121.223 0.069 0.000 2.410 168 L HA 0.090 4.436 4.340 0.011 0.000 0.273 168 L C 0.579 177.465 176.870 0.027 0.000 1.144 168 L CA -0.206 54.664 54.840 0.051 0.000 0.863 168 L CB 0.312 42.400 42.059 0.047 0.000 1.140 168 L HN 0.017 nan 8.230 nan 0.000 0.463 169 N N 2.971 121.683 118.700 0.020 0.000 2.453 169 N HA 0.438 5.185 4.740 0.011 0.000 0.270 169 N C -0.458 175.053 175.510 0.003 0.000 1.195 169 N CA 0.039 53.096 53.050 0.011 0.000 0.902 169 N CB 0.962 39.456 38.487 0.012 0.000 1.186 169 N HN 0.723 nan 8.380 nan 0.000 0.510 170 A N 0.196 123.013 122.820 -0.005 0.000 2.581 170 A HA 0.547 4.873 4.320 0.011 0.000 0.290 170 A C -0.809 176.752 177.584 -0.040 0.000 1.119 170 A CA -0.912 51.117 52.037 -0.014 0.000 0.670 170 A CB 1.170 20.168 19.000 -0.004 0.000 1.280 170 A HN 0.302 nan 8.150 nan 0.000 0.425 171 R N 0.324 120.799 120.500 -0.041 0.000 2.389 171 R HA 0.482 4.829 4.340 0.011 0.000 0.295 171 R C -2.688 173.560 176.300 -0.088 0.000 1.075 171 R CA -1.085 54.973 56.100 -0.070 0.000 1.005 171 R CB -0.094 30.183 30.300 -0.037 0.000 0.987 171 R HN 0.257 nan 8.270 nan 0.000 0.452 172 P HA -0.066 nan 4.420 nan 0.000 0.261 172 P C -1.253 176.140 177.300 0.154 0.000 1.183 172 P CA 0.131 63.096 63.100 -0.225 0.000 0.761 172 P CB 0.501 31.602 31.700 -0.999 0.000 0.785 173 L N 3.715 125.116 121.223 0.297 0.000 2.505 173 L HA 0.593 4.939 4.340 0.011 0.000 0.266 173 L C -0.988 175.873 176.870 -0.015 0.000 0.954 173 L CA -0.157 54.806 54.840 0.204 0.000 0.852 173 L CB 1.789 43.883 42.059 0.059 0.000 1.282 173 L HN 0.147 nan 8.230 nan 0.000 0.403 174 E N 2.730 122.762 120.200 -0.280 0.000 2.433 174 E HA 0.668 5.025 4.350 0.011 0.000 0.278 174 E C -1.682 174.697 176.600 -0.368 0.000 0.976 174 E CA -0.508 55.524 56.400 -0.613 0.000 0.793 174 E CB 2.741 31.551 29.700 -1.484 0.000 1.311 174 E HN 0.329 nan 8.360 nan 0.000 0.460 175 V N 1.938 121.584 119.914 -0.447 0.000 2.540 175 V HA 0.575 4.702 4.120 0.011 0.000 0.302 175 V C -0.997 174.841 176.094 -0.426 0.000 1.035 175 V CA -0.629 61.497 62.300 -0.290 0.000 0.873 175 V CB 1.122 32.761 31.823 -0.307 0.000 0.992 175 V HN 0.472 nan 8.190 nan 0.000 0.428 176 F N 3.967 123.817 119.950 -0.166 0.000 2.557 176 F HA 0.622 5.155 4.527 0.010 0.000 0.316 176 F C 0.041 175.805 175.800 -0.060 0.000 1.141 176 F CA -0.832 57.103 58.000 -0.108 0.000 0.922 176 F CB 2.057 41.020 39.000 -0.062 0.000 1.194 176 F HN 0.240 nan 8.300 nan 0.000 0.443 177 M N 3.446 123.098 119.600 0.087 0.000 2.242 177 M HA 0.513 5.000 4.480 0.011 0.000 0.344 177 M C 0.068 176.430 176.300 0.103 0.000 1.140 177 M CA -0.328 55.003 55.300 0.051 0.000 1.160 177 M CB 0.568 33.168 32.600 -0.001 0.000 1.491 177 M HN 0.872 nan 8.290 nan 0.000 0.459 178 C N -0.344 119.008 119.300 0.088 0.000 3.275 178 C HA 0.758 5.225 4.460 0.011 0.000 0.340 178 C C -0.560 174.491 174.990 0.100 0.000 1.366 178 C CA -1.047 58.041 59.018 0.116 0.000 1.227 178 C CB 1.595 29.459 27.740 0.207 0.000 1.512 178 C HN 0.901 nan 8.230 nan 0.000 0.461 179 S N 0.621 116.392 115.700 0.118 0.000 2.745 179 S HA 0.507 4.984 4.470 0.011 0.000 0.283 179 S C 0.447 175.149 174.600 0.171 0.000 1.170 179 S CA -0.235 58.026 58.200 0.102 0.000 1.119 179 S CB 0.996 64.232 63.200 0.061 0.000 1.035 179 S HN 1.142 nan 8.310 nan 0.000 0.483 180 V N 5.551 125.570 119.914 0.176 0.000 2.407 180 V HA -0.122 4.005 4.120 0.011 0.000 0.248 180 V C 2.318 178.509 176.094 0.162 0.000 1.055 180 V CA 1.712 64.139 62.300 0.211 0.000 1.049 180 V CB -0.626 31.209 31.823 0.021 0.000 0.662 180 V HN 0.789 nan 8.190 nan 0.000 0.455 181 L N 0.214 121.492 121.223 0.090 0.000 2.042 181 L HA -0.164 4.182 4.340 0.011 0.000 0.210 181 L C 2.047 178.949 176.870 0.054 0.000 1.076 181 L CA 1.990 56.865 54.840 0.059 0.000 0.749 181 L CB -0.480 41.602 42.059 0.038 0.000 0.893 181 L HN 0.260 nan 8.230 nan 0.000 0.432 182 K N -0.547 119.886 120.400 0.055 0.000 2.437 182 K HA 0.220 4.547 4.320 0.011 0.000 0.205 182 K C -0.267 176.339 176.600 0.011 0.000 1.026 182 K CA -0.256 56.046 56.287 0.026 0.000 1.153 182 K CB 0.252 32.761 32.500 0.015 0.000 0.863 182 K HN 0.158 nan 8.250 nan 0.000 0.502 183 R N 1.443 121.977 120.500 0.058 0.000 3.251 183 R HA -0.221 4.125 4.340 0.011 0.000 0.249 183 R C -0.934 175.244 176.300 -0.203 0.000 0.949 183 R CA 0.705 56.788 56.100 -0.029 0.000 0.645 183 R CB -2.040 28.216 30.300 -0.075 0.000 1.065 183 R HN 0.432 nan 8.270 nan 0.000 0.452 184 Q N -1.040 118.670 119.800 -0.149 0.000 2.372 184 Q HA 0.495 4.842 4.340 0.011 0.000 0.273 184 Q C 0.960 176.899 176.000 -0.102 0.000 1.078 184 Q CA -0.153 55.573 55.803 -0.128 0.000 0.806 184 Q CB 2.248 30.964 28.738 -0.036 0.000 1.332 184 Q HN 0.298 nan 8.270 nan 0.000 0.435 185 G N 1.081 109.828 108.800 -0.088 0.000 2.320 185 G HA2 -0.402 3.565 3.960 0.011 0.000 0.242 185 G HA3 -0.402 3.565 3.960 0.011 0.000 0.242 185 G C 0.511 175.444 174.900 0.056 0.000 1.033 185 G CA 1.024 46.132 45.100 0.014 0.000 0.620 185 G HN 0.776 nan 8.290 nan 0.000 0.517 186 Y N 0.317 120.675 120.300 0.097 0.000 2.517 186 Y HA 0.465 5.022 4.550 0.012 0.000 0.281 186 Y C 2.288 178.252 175.900 0.107 0.000 1.125 186 Y CA 0.769 58.942 58.100 0.121 0.000 1.283 186 Y CB -0.962 37.586 38.460 0.147 0.000 1.042 186 Y HN 0.244 nan 8.280 nan 0.000 0.547 187 G N 0.679 109.396 108.800 -0.139 0.000 2.408 187 G HA2 -0.238 3.728 3.960 0.011 0.000 0.217 187 G HA3 -0.238 3.728 3.960 0.011 0.000 0.217 187 G C 1.575 176.287 174.900 -0.314 0.000 1.150 187 G CA 0.844 45.651 45.100 -0.487 0.000 0.776 187 G HN 0.513 nan 8.290 nan 0.000 0.542 188 E N 0.136 120.196 120.200 -0.233 0.000 2.072 188 E HA -0.047 4.310 4.350 0.011 0.000 0.191 188 E C 2.729 179.020 176.600 -0.514 0.000 0.985 188 E CA 0.741 57.009 56.400 -0.220 0.000 0.801 188 E CB -0.320 29.354 29.700 -0.044 0.000 0.750 188 E HN 0.356 nan 8.360 nan 0.000 0.452 189 G N 0.041 108.423 108.800 -0.696 0.000 2.422 189 G HA2 -0.242 3.725 3.960 0.011 0.000 0.218 189 G HA3 -0.242 3.725 3.960 0.011 0.000 0.218 189 G C 1.240 175.964 174.900 -0.293 0.000 1.146 189 G CA 0.385 44.843 45.100 -1.069 0.000 0.769 189 G HN 0.192 nan 8.290 nan 0.000 0.547 190 F N 0.811 120.665 119.950 -0.160 0.000 2.206 190 F HA 0.135 4.668 4.527 0.010 0.000 0.298 190 F C 2.914 178.690 175.800 -0.041 0.000 1.090 190 F CA 1.011 58.999 58.000 -0.020 0.000 1.323 190 F CB -0.024 38.995 39.000 0.032 0.000 1.028 190 F HN -0.016 nan 8.300 nan 0.000 0.492 191 R N -1.348 119.189 120.500 0.062 0.000 2.092 191 R HA -0.209 4.138 4.340 0.011 0.000 0.231 191 R C 1.988 178.292 176.300 0.007 0.000 1.119 191 R CA 1.620 57.726 56.100 0.010 0.000 0.970 191 R CB -0.872 29.401 30.300 -0.045 0.000 0.864 191 R HN 0.415 nan 8.270 nan 0.000 0.440 192 W N 1.739 122.960 121.300 -0.132 0.000 2.332 192 W HA -0.237 4.429 4.660 0.010 0.000 0.321 192 W C 2.133 178.673 176.519 0.035 0.000 1.219 192 W CA 1.658 58.981 57.345 -0.037 0.000 1.277 192 W CB -0.417 29.023 29.460 -0.033 0.000 1.161 192 W HN -0.038 nan 8.180 nan 0.000 0.476 193 M N 0.931 120.341 119.600 -0.317 0.000 2.279 193 M HA -0.108 4.378 4.480 0.011 0.000 0.264 193 M C 2.014 178.139 176.300 -0.290 0.000 1.062 193 M CA 2.271 57.252 55.300 -0.530 0.000 1.099 193 M CB -0.452 32.041 32.600 -0.178 0.000 1.394 193 M HN 0.122 nan 8.290 nan 0.000 0.426 194 A N 1.129 123.846 122.820 -0.172 0.000 1.978 194 A HA -0.258 4.068 4.320 0.011 0.000 0.220 194 A C 2.048 179.511 177.584 -0.201 0.000 1.170 194 A CA 1.872 53.849 52.037 -0.100 0.000 0.636 194 A CB -1.023 17.973 19.000 -0.007 0.000 0.810 194 A HN 0.852 nan 8.150 nan 0.000 0.448 195 Q N -1.613 117.959 119.800 -0.381 0.000 2.291 195 Q HA -0.170 4.177 4.340 0.011 0.000 0.206 195 Q C 0.626 176.272 176.000 -0.589 0.000 0.976 195 Q CA 1.596 57.095 55.803 -0.507 0.000 0.875 195 Q CB -0.503 27.824 28.738 -0.686 0.000 0.927 195 Q HN 0.769 nan 8.270 nan 0.000 0.450 196 Y N 0.715 120.867 120.300 -0.247 0.000 2.683 196 Y HA 0.364 4.921 4.550 0.011 0.000 0.297 196 Y C 0.015 175.830 175.900 -0.140 0.000 1.147 196 Y CA -0.675 57.306 58.100 -0.197 0.000 1.274 196 Y CB 0.685 38.990 38.460 -0.258 0.000 1.143 196 Y HN 0.061 nan 8.280 nan 0.000 0.527 197 I N 0.635 121.180 120.570 -0.042 0.000 2.465 197 I HA 0.242 4.419 4.170 0.011 0.000 0.291 197 I C 0.010 176.107 176.117 -0.033 0.000 1.014 197 I CA -0.798 60.488 61.300 -0.023 0.000 1.093 197 I CB 1.362 39.353 38.000 -0.015 0.000 1.267 197 I HN 0.161 nan 8.210 nan 0.000 0.431 198 D N 0.000 120.385 120.400 -0.026 0.000 6.856 198 D HA 0.000 4.647 4.640 0.011 0.000 0.175 198 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 198 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683