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 3d9i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVKTFNSE LYSLMDMKPP ISKAKMTQIT KAAIKAIKFY KHVVQSVEKF DATA SEQUENCE IQKCKPEYKV PGLYVIDSIV RQSRHQFGQE KDVFAPRFSN NIISTFQNLY DATA SEQUENCE RCPGDDKSKI VRVLNLWQKN NVFKSEIIQP LLDMAAALEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.054 55.300 -0.409 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.263 0.000 1.302 2 E N 1.044 121.195 120.200 -0.082 0.000 2.118 2 E HA -0.126 4.221 4.350 -0.005 0.000 0.195 2 E C 1.594 178.199 176.600 0.009 0.000 0.992 2 E CA 1.742 58.126 56.400 -0.027 0.000 0.804 2 E CB 0.061 29.764 29.700 0.005 0.000 0.741 2 E HN 0.621 nan 8.360 nan 0.000 0.458 3 A N 0.245 123.091 122.820 0.043 0.000 1.933 3 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 3 A C 2.351 180.006 177.584 0.118 0.000 1.175 3 A CA 1.420 53.523 52.037 0.110 0.000 0.628 3 A CB -0.511 18.597 19.000 0.181 0.000 0.814 3 A HN 0.219 nan 8.150 nan 0.000 0.444 4 V N -0.036 119.878 119.914 -0.001 0.000 2.515 4 V HA -0.226 3.891 4.120 -0.005 0.000 0.250 4 V C 2.373 178.509 176.094 0.069 0.000 1.058 4 V CA 2.171 64.466 62.300 -0.008 0.000 1.064 4 V CB -0.636 30.945 31.823 -0.403 0.000 0.675 4 V HN 0.514 nan 8.190 nan 0.000 0.461 5 K N -0.134 120.261 120.400 -0.008 0.000 2.062 5 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 5 K C 2.298 178.929 176.600 0.052 0.000 1.051 5 K CA 1.723 58.014 56.287 0.008 0.000 0.941 5 K CB -0.369 32.113 32.500 -0.031 0.000 0.719 5 K HN 0.451 nan 8.250 nan 0.000 0.440 6 T N 1.218 115.817 114.554 0.075 0.000 2.684 6 T HA -0.180 4.168 4.350 -0.005 0.000 0.267 6 T C 1.465 176.238 174.700 0.122 0.000 1.036 6 T CA 1.382 63.534 62.100 0.088 0.000 1.148 6 T CB -0.353 68.575 68.868 0.100 0.000 0.863 6 T HN 0.207 nan 8.240 nan 0.000 0.436 7 F N 3.068 123.064 119.950 0.076 0.000 2.102 7 F HA -0.143 4.381 4.527 -0.005 0.000 0.298 7 F C 2.053 177.917 175.800 0.107 0.000 1.105 7 F CA 1.176 59.236 58.000 0.100 0.000 1.239 7 F CB -0.546 38.541 39.000 0.145 0.000 0.991 7 F HN 0.034 nan 8.300 nan 0.000 0.474 8 N N 0.364 119.092 118.700 0.046 0.000 2.061 8 N HA -0.194 4.544 4.740 -0.005 0.000 0.193 8 N C 2.088 177.551 175.510 -0.078 0.000 1.030 8 N CA 1.745 54.783 53.050 -0.020 0.000 0.856 8 N CB -0.916 37.648 38.487 0.129 0.000 1.023 8 N HN 0.289 nan 8.380 nan 0.000 0.424 9 S N 0.947 116.623 115.700 -0.041 0.000 2.356 9 S HA -0.079 4.388 4.470 -0.005 0.000 0.223 9 S C 1.692 176.269 174.600 -0.039 0.000 1.032 9 S CA 0.869 59.057 58.200 -0.019 0.000 1.005 9 S CB -0.082 63.113 63.200 -0.009 0.000 0.867 9 S HN 0.318 nan 8.310 nan 0.000 0.449 10 E N 0.939 121.072 120.200 -0.112 0.000 2.051 10 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 10 E C 2.149 178.619 176.600 -0.217 0.000 0.991 10 E CA 0.707 57.029 56.400 -0.131 0.000 0.799 10 E CB -0.559 29.078 29.700 -0.105 0.000 0.748 10 E HN 0.346 nan 8.360 nan 0.000 0.449 11 L N 0.160 121.120 121.223 -0.438 0.000 2.017 11 L HA -0.194 4.144 4.340 -0.005 0.000 0.208 11 L C 2.376 179.118 176.870 -0.215 0.000 1.073 11 L CA 1.679 56.235 54.840 -0.472 0.000 0.745 11 L CB -0.829 40.792 42.059 -0.729 0.000 0.894 11 L HN 0.100 nan 8.230 nan 0.000 0.432 12 Y N 0.053 120.259 120.300 -0.157 0.000 2.274 12 Y HA -0.255 4.293 4.550 -0.004 0.000 0.290 12 Y C 2.757 178.634 175.900 -0.039 0.000 1.145 12 Y CA 1.655 59.737 58.100 -0.030 0.000 1.203 12 Y CB -0.256 38.188 38.460 -0.028 0.000 0.984 12 Y HN 0.499 nan 8.280 nan 0.000 0.533 13 S N -0.360 115.377 115.700 0.061 0.000 2.500 13 S HA -0.177 4.291 4.470 -0.005 0.000 0.239 13 S C 1.824 176.405 174.600 -0.031 0.000 0.989 13 S CA 1.078 59.301 58.200 0.038 0.000 0.951 13 S CB -0.973 62.246 63.200 0.031 0.000 0.759 13 S HN 0.573 nan 8.310 nan 0.000 0.523 14 L N 0.193 121.365 121.223 -0.085 0.000 2.189 14 L HA -0.084 4.253 4.340 -0.005 0.000 0.214 14 L C 2.586 179.379 176.870 -0.129 0.000 1.097 14 L CA 1.014 55.823 54.840 -0.052 0.000 0.764 14 L CB -0.668 41.351 42.059 -0.066 0.000 0.900 14 L HN 0.368 nan 8.230 nan 0.000 0.436 15 M N -1.032 118.374 119.600 -0.323 0.000 2.460 15 M HA -0.133 4.344 4.480 -0.005 0.000 0.263 15 M C 1.163 177.413 176.300 -0.083 0.000 1.071 15 M CA 1.302 56.371 55.300 -0.385 0.000 1.096 15 M CB -0.793 31.455 32.600 -0.587 0.000 1.408 15 M HN 0.216 nan 8.290 nan 0.000 0.463 16 D N -0.260 120.132 120.400 -0.013 0.000 2.339 16 D HA 0.186 4.823 4.640 -0.005 0.000 0.217 16 D C 0.256 176.597 176.300 0.068 0.000 1.050 16 D CA 0.382 54.408 54.000 0.042 0.000 0.856 16 D CB 0.507 41.336 40.800 0.048 0.000 0.922 16 D HN 0.321 nan 8.370 nan 0.000 0.518 17 M N 0.666 120.330 119.600 0.107 0.000 2.327 17 M HA 0.207 4.684 4.480 -0.005 0.000 0.298 17 M C -0.437 175.963 176.300 0.168 0.000 1.065 17 M CA -0.958 54.412 55.300 0.116 0.000 0.916 17 M CB 3.047 35.708 32.600 0.101 0.000 1.630 17 M HN -0.406 nan 8.290 nan 0.000 0.442 18 K N 5.190 125.641 120.400 0.086 0.000 2.339 18 K HA 0.341 4.659 4.320 -0.005 0.000 0.286 18 K C -2.414 174.175 176.600 -0.019 0.000 1.050 18 K CA -1.111 55.188 56.287 0.020 0.000 0.956 18 K CB 0.519 33.017 32.500 -0.003 0.000 0.990 18 K HN 0.161 nan 8.250 nan 0.000 0.475 19 P HA 0.104 nan 4.420 nan 0.000 0.269 19 P C -2.522 174.744 177.300 -0.057 0.000 1.209 19 P CA -1.073 61.970 63.100 -0.095 0.000 0.776 19 P CB -0.164 31.398 31.700 -0.230 0.000 0.876 20 P HA 0.219 nan 4.420 nan 0.000 0.279 20 P C -0.106 177.223 177.300 0.049 0.000 1.239 20 P CA -0.216 62.904 63.100 0.034 0.000 0.789 20 P CB 0.559 32.290 31.700 0.051 0.000 0.933 21 I N 1.674 122.296 120.570 0.087 0.000 2.588 21 I HA 0.018 4.186 4.170 -0.005 0.000 0.283 21 I C 1.516 177.663 176.117 0.050 0.000 1.119 21 I CA -0.014 61.334 61.300 0.081 0.000 1.419 21 I CB 0.088 38.155 38.000 0.111 0.000 1.394 21 I HN 0.460 nan 8.210 nan 0.000 0.562 22 S N 6.542 122.261 115.700 0.033 0.000 2.573 22 S HA 0.104 4.571 4.470 -0.005 0.000 0.277 22 S C 1.115 175.717 174.600 0.004 0.000 1.346 22 S CA -0.502 57.706 58.200 0.014 0.000 1.034 22 S CB 1.073 64.281 63.200 0.013 0.000 0.879 22 S HN 0.460 nan 8.310 nan 0.000 0.528 23 K N 1.841 122.235 120.400 -0.011 0.000 2.063 23 K HA -0.088 4.229 4.320 -0.005 0.000 0.208 23 K C 2.434 179.030 176.600 -0.007 0.000 1.048 23 K CA 1.665 57.939 56.287 -0.021 0.000 0.928 23 K CB -1.519 30.963 32.500 -0.029 0.000 0.713 23 K HN 0.810 nan 8.250 nan 0.000 0.442 24 A N 1.678 124.497 122.820 -0.001 0.000 1.883 24 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 24 A C 2.231 179.821 177.584 0.010 0.000 1.186 24 A CA 2.221 54.261 52.037 0.005 0.000 0.624 24 A CB -0.370 18.634 19.000 0.006 0.000 0.822 24 A HN 0.239 nan 8.150 nan 0.000 0.444 25 K N -0.904 119.503 120.400 0.013 0.000 2.025 25 K HA -0.079 4.238 4.320 -0.005 0.000 0.207 25 K C 1.860 178.468 176.600 0.013 0.000 1.049 25 K CA 1.926 58.221 56.287 0.014 0.000 0.933 25 K CB -0.476 32.035 32.500 0.019 0.000 0.714 25 K HN 0.273 nan 8.250 nan 0.000 0.438 26 M N 0.624 120.233 119.600 0.015 0.000 2.149 26 M HA -0.127 4.351 4.480 -0.005 0.000 0.261 26 M C 1.732 178.045 176.300 0.022 0.000 1.064 26 M CA 1.895 57.207 55.300 0.019 0.000 1.102 26 M CB -0.763 31.844 32.600 0.011 0.000 1.369 26 M HN 0.242 nan 8.290 nan 0.000 0.408 27 T N -0.216 114.347 114.554 0.015 0.000 2.708 27 T HA -0.181 4.166 4.350 -0.005 0.000 0.266 27 T C 1.796 176.517 174.700 0.036 0.000 1.037 27 T CA 1.576 63.688 62.100 0.020 0.000 1.146 27 T CB -0.189 68.685 68.868 0.009 0.000 0.865 27 T HN 0.499 nan 8.240 nan 0.000 0.435 28 Q N 0.030 119.850 119.800 0.033 0.000 2.096 28 Q HA -0.054 4.284 4.340 -0.005 0.000 0.204 28 Q C 2.373 178.412 176.000 0.066 0.000 0.982 28 Q CA 1.287 57.116 55.803 0.043 0.000 0.850 28 Q CB -0.313 28.442 28.738 0.028 0.000 0.901 28 Q HN 0.531 nan 8.270 nan 0.000 0.422 29 I N -0.063 120.540 120.570 0.054 0.000 2.179 29 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 29 I C 2.236 178.475 176.117 0.204 0.000 1.088 29 I CA 1.251 62.603 61.300 0.087 0.000 1.357 29 I CB -0.381 37.630 38.000 0.019 0.000 1.051 29 I HN 0.216 nan 8.210 nan 0.000 0.409 30 T N 0.620 115.249 114.554 0.126 0.000 2.708 30 T HA -0.193 4.154 4.350 -0.005 0.000 0.266 30 T C 1.912 176.671 174.700 0.099 0.000 1.037 30 T CA 1.325 63.482 62.100 0.095 0.000 1.146 30 T CB -0.182 68.715 68.868 0.049 0.000 0.865 30 T HN 0.281 nan 8.240 nan 0.000 0.435 31 K N 1.055 121.513 120.400 0.097 0.000 2.063 31 K HA -0.025 4.292 4.320 -0.005 0.000 0.208 31 K C 2.672 179.357 176.600 0.143 0.000 1.048 31 K CA 1.253 57.600 56.287 0.101 0.000 0.928 31 K CB -0.326 32.222 32.500 0.079 0.000 0.713 31 K HN 0.291 nan 8.250 nan 0.000 0.442 32 A N 1.482 124.413 122.820 0.185 0.000 1.902 32 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 32 A C 2.368 180.127 177.584 0.292 0.000 1.181 32 A CA 1.896 54.087 52.037 0.256 0.000 0.623 32 A CB -0.710 18.466 19.000 0.294 0.000 0.818 32 A HN 0.352 nan 8.150 nan 0.000 0.443 33 A N 0.092 123.074 122.820 0.270 0.000 1.883 33 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 33 A C 2.011 179.634 177.584 0.065 0.000 1.186 33 A CA 1.714 53.710 52.037 -0.068 0.000 0.624 33 A CB -0.518 18.334 19.000 -0.246 0.000 0.822 33 A HN 0.409 nan 8.150 nan 0.000 0.444 34 I N -0.030 120.609 120.570 0.116 0.000 2.226 34 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 34 I C 2.164 178.447 176.117 0.276 0.000 1.100 34 I CA 1.660 63.115 61.300 0.259 0.000 1.374 34 I CB -1.263 36.886 38.000 0.250 0.000 1.057 34 I HN 0.367 nan 8.210 nan 0.000 0.413 35 K N 0.805 121.333 120.400 0.212 0.000 2.209 35 K HA -0.033 4.285 4.320 -0.005 0.000 0.204 35 K C 1.527 178.249 176.600 0.205 0.000 1.048 35 K CA 1.178 57.581 56.287 0.194 0.000 0.940 35 K CB -0.107 32.489 32.500 0.160 0.000 0.729 35 K HN 0.261 nan 8.250 nan 0.000 0.451 36 A N 1.164 124.118 122.820 0.225 0.000 2.476 36 A HA 0.121 4.439 4.320 -0.005 0.000 0.263 36 A C 1.443 179.180 177.584 0.255 0.000 1.342 36 A CA -0.195 52.004 52.037 0.270 0.000 0.926 36 A CB -0.622 18.531 19.000 0.255 0.000 1.019 36 A HN 0.301 nan 8.150 nan 0.000 0.515 37 I N -0.841 119.843 120.570 0.190 0.000 2.454 37 I HA -0.237 3.931 4.170 -0.005 0.000 0.254 37 I C 2.199 178.287 176.117 -0.048 0.000 1.156 37 I CA 1.537 62.886 61.300 0.081 0.000 1.433 37 I CB -0.091 37.872 38.000 -0.061 0.000 1.082 37 I HN 0.470 nan 8.210 nan 0.000 0.432 38 K N 0.757 121.077 120.400 -0.133 0.000 2.113 38 K HA -0.192 4.125 4.320 -0.005 0.000 0.208 38 K C 0.705 176.957 176.600 -0.581 0.000 1.047 38 K CA 1.614 57.643 56.287 -0.431 0.000 0.928 38 K CB -0.154 31.919 32.500 -0.713 0.000 0.716 38 K HN 0.340 nan 8.250 nan 0.000 0.446 39 F N 0.675 120.637 119.950 0.020 0.000 2.925 39 F HA 0.139 4.663 4.527 -0.005 0.000 0.302 39 F C 0.877 176.648 175.800 -0.049 0.000 1.189 39 F CA -0.996 56.986 58.000 -0.030 0.000 1.346 39 F CB -0.188 38.804 39.000 -0.014 0.000 0.954 39 F HN 0.072 nan 8.300 nan 0.000 0.506 40 Y N -0.321 119.908 120.300 -0.118 0.000 2.256 40 Y HA -0.172 4.375 4.550 -0.005 0.000 0.288 40 Y C 1.836 177.618 175.900 -0.197 0.000 1.155 40 Y CA 1.065 58.993 58.100 -0.288 0.000 1.203 40 Y CB -0.637 37.291 38.460 -0.885 0.000 0.980 40 Y HN 0.010 nan 8.280 nan 0.000 0.530 41 K N -0.168 119.730 120.400 -0.838 0.000 2.057 41 K HA -0.233 4.084 4.320 -0.005 0.000 0.207 41 K C 2.031 178.512 176.600 -0.199 0.000 1.049 41 K CA 1.826 57.769 56.287 -0.574 0.000 0.931 41 K CB -0.473 31.687 32.500 -0.568 0.000 0.714 41 K HN 0.565 nan 8.250 nan 0.000 0.440 42 H N 0.726 119.722 119.070 -0.123 0.000 2.353 42 H HA -0.071 4.483 4.556 -0.005 0.000 0.300 42 H C 1.782 177.123 175.328 0.023 0.000 1.090 42 H CA 1.511 57.551 56.048 -0.013 0.000 1.327 42 H CB -0.042 29.744 29.762 0.040 0.000 1.383 42 H HN -0.105 nan 8.280 nan 0.000 0.508 43 V N -0.063 119.861 119.914 0.018 0.000 2.282 43 V HA -0.289 3.828 4.120 -0.005 0.000 0.249 43 V C 2.572 178.620 176.094 -0.077 0.000 1.057 43 V CA 1.724 63.941 62.300 -0.138 0.000 1.032 43 V CB -0.700 31.024 31.823 -0.165 0.000 0.645 43 V HN 0.369 nan 8.190 nan 0.000 0.447 44 V N -0.362 119.460 119.914 -0.152 0.000 2.295 44 V HA -0.325 3.792 4.120 -0.005 0.000 0.246 44 V C 2.476 178.528 176.094 -0.070 0.000 1.049 44 V CA 2.385 64.490 62.300 -0.326 0.000 1.024 44 V CB -0.671 30.793 31.823 -0.599 0.000 0.648 44 V HN 0.612 nan 8.190 nan 0.000 0.447 45 Q N 0.321 120.060 119.800 -0.102 0.000 2.084 45 Q HA -0.174 4.163 4.340 -0.005 0.000 0.202 45 Q C 2.297 178.287 176.000 -0.017 0.000 0.978 45 Q CA 2.399 58.169 55.803 -0.056 0.000 0.844 45 Q CB -0.450 28.231 28.738 -0.096 0.000 0.898 45 Q HN 0.586 nan 8.270 nan 0.000 0.426 46 S N -0.897 114.749 115.700 -0.089 0.000 2.382 46 S HA -0.113 4.354 4.470 -0.005 0.000 0.228 46 S C 1.850 176.587 174.600 0.228 0.000 1.027 46 S CA 1.252 59.482 58.200 0.051 0.000 0.991 46 S CB -0.284 62.975 63.200 0.099 0.000 0.823 46 S HN 0.285 nan 8.310 nan 0.000 0.469 47 V N 1.708 121.801 119.914 0.298 0.000 2.379 47 V HA -0.130 3.988 4.120 -0.005 0.000 0.245 47 V C 2.263 178.551 176.094 0.323 0.000 1.044 47 V CA 1.494 64.002 62.300 0.346 0.000 1.036 47 V CB -0.622 31.494 31.823 0.487 0.000 0.664 47 V HN 0.468 nan 8.190 nan 0.000 0.453 48 E N 0.113 120.489 120.200 0.294 0.000 2.077 48 E HA -0.267 4.080 4.350 -0.005 0.000 0.193 48 E C 2.275 178.976 176.600 0.168 0.000 0.989 48 E CA 1.369 57.904 56.400 0.225 0.000 0.800 48 E CB -0.152 29.664 29.700 0.193 0.000 0.746 48 E HN 0.513 nan 8.360 nan 0.000 0.452 49 K N 0.558 121.050 120.400 0.153 0.000 2.026 49 K HA -0.192 4.126 4.320 -0.005 0.000 0.208 49 K C 2.033 178.708 176.600 0.125 0.000 1.048 49 K CA 1.194 57.550 56.287 0.114 0.000 0.929 49 K CB -0.230 32.329 32.500 0.098 0.000 0.713 49 K HN 0.067 nan 8.250 nan 0.000 0.439 50 F N 1.567 121.537 119.950 0.034 0.000 2.095 50 F HA -0.219 4.305 4.527 -0.004 0.000 0.298 50 F C 1.889 177.680 175.800 -0.014 0.000 1.104 50 F CA 1.656 59.655 58.000 -0.001 0.000 1.232 50 F CB -0.117 38.884 39.000 0.000 0.000 0.987 50 F HN -0.012 nan 8.300 nan 0.000 0.475 51 I N 0.074 120.818 120.570 0.291 0.000 2.286 51 I HA -0.312 3.855 4.170 -0.005 0.000 0.248 51 I C 2.546 178.663 176.117 0.001 0.000 1.115 51 I CA 1.568 62.952 61.300 0.139 0.000 1.392 51 I CB -0.589 37.475 38.000 0.107 0.000 1.065 51 I HN 0.345 nan 8.210 nan 0.000 0.418 52 Q N 0.861 120.669 119.800 0.014 0.000 2.050 52 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 52 Q C 1.878 177.845 176.000 -0.055 0.000 0.980 52 Q CA 1.417 57.215 55.803 -0.010 0.000 0.840 52 Q CB 0.215 28.963 28.738 0.016 0.000 0.898 52 Q HN 0.251 nan 8.270 nan 0.000 0.424 53 K N 0.142 120.484 120.400 -0.098 0.000 2.323 53 K HA 0.067 4.384 4.320 -0.005 0.000 0.197 53 K C 1.213 177.687 176.600 -0.210 0.000 1.043 53 K CA 0.471 56.680 56.287 -0.129 0.000 0.997 53 K CB -0.282 32.151 32.500 -0.112 0.000 0.807 53 K HN 0.419 nan 8.250 nan 0.000 0.497 54 C N 2.046 121.142 119.300 -0.340 0.000 2.705 54 C HA 0.349 4.806 4.460 -0.005 0.000 0.382 54 C C 0.703 175.588 174.990 -0.175 0.000 1.322 54 C CA -1.397 57.369 59.018 -0.420 0.000 2.290 54 C CB 0.380 27.660 27.740 -0.767 0.000 2.650 54 C HN 0.128 nan 8.230 nan 0.000 0.695 55 K N 2.294 122.644 120.400 -0.083 0.000 2.319 55 K HA 0.173 4.490 4.320 -0.005 0.000 0.265 55 K C -1.386 175.220 176.600 0.010 0.000 1.000 55 K CA -1.174 55.113 56.287 0.001 0.000 0.943 55 K CB 0.177 32.716 32.500 0.064 0.000 0.950 55 K HN 0.457 nan 8.250 nan 0.000 0.485 56 P HA -0.239 nan 4.420 nan 0.000 0.217 56 P C 0.925 178.180 177.300 -0.075 0.000 1.151 56 P CA 1.596 64.669 63.100 -0.045 0.000 0.849 56 P CB 0.095 31.769 31.700 -0.044 0.000 0.787 57 E N -1.754 118.374 120.200 -0.120 0.000 2.409 57 E HA -0.194 4.153 4.350 -0.005 0.000 0.198 57 E C 0.960 177.359 176.600 -0.335 0.000 1.024 57 E CA 0.998 57.249 56.400 -0.248 0.000 0.861 57 E CB -0.873 28.620 29.700 -0.345 0.000 0.788 57 E HN 0.365 nan 8.360 nan 0.000 0.521 58 Y N 0.593 120.857 120.300 -0.060 0.000 2.458 58 Y HA 0.171 4.718 4.550 -0.005 0.000 0.256 58 Y C 1.879 177.792 175.900 0.022 0.000 1.159 58 Y CA -0.350 57.752 58.100 0.003 0.000 1.261 58 Y CB 0.532 38.994 38.460 0.003 0.000 1.119 58 Y HN -0.115 nan 8.280 nan 0.000 0.524 59 K N 0.159 120.580 120.400 0.034 0.000 2.009 59 K HA -0.144 4.174 4.320 -0.005 0.000 0.210 59 K C 2.032 178.542 176.600 -0.150 0.000 1.049 59 K CA 1.271 57.528 56.287 -0.050 0.000 0.929 59 K CB -0.952 31.478 32.500 -0.117 0.000 0.714 59 K HN 0.177 nan 8.250 nan 0.000 0.440 60 V N 1.729 121.496 119.914 -0.245 0.000 2.295 60 V HA -0.171 3.947 4.120 -0.005 0.000 0.246 60 V C -0.924 174.797 176.094 -0.620 0.000 1.049 60 V CA 1.755 63.761 62.300 -0.490 0.000 1.024 60 V CB -1.196 30.324 31.823 -0.505 0.000 0.648 60 V HN 0.173 nan 8.190 nan 0.000 0.447 61 P HA -0.188 nan 4.420 nan 0.000 0.216 61 P C 1.722 178.998 177.300 -0.041 0.000 1.157 61 P CA 2.062 65.121 63.100 -0.068 0.000 0.880 61 P CB -0.365 31.429 31.700 0.157 0.000 0.791 62 G N -0.188 108.625 108.800 0.022 0.000 2.446 62 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 62 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 62 G C 1.472 176.327 174.900 -0.075 0.000 1.168 62 G CA 0.776 45.874 45.100 -0.004 0.000 0.771 62 G HN 0.237 nan 8.290 nan 0.000 0.551 63 L N -0.491 120.629 121.223 -0.172 0.000 2.046 63 L HA -0.007 4.331 4.340 -0.005 0.000 0.208 63 L C 2.582 179.463 176.870 0.018 0.000 1.077 63 L CA 1.411 56.138 54.840 -0.187 0.000 0.747 63 L CB -0.767 41.067 42.059 -0.375 0.000 0.896 63 L HN 0.268 nan 8.230 nan 0.000 0.432 64 Y N -0.794 119.472 120.300 -0.057 0.000 2.256 64 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 64 Y C 2.676 178.574 175.900 -0.003 0.000 1.155 64 Y CA 1.101 59.188 58.100 -0.021 0.000 1.203 64 Y CB -1.335 37.109 38.460 -0.026 0.000 0.980 64 Y HN 0.040 nan 8.280 nan 0.000 0.530 65 V N 0.147 120.133 119.914 0.120 0.000 2.295 65 V HA -0.304 3.814 4.120 -0.005 0.000 0.246 65 V C 2.375 178.500 176.094 0.051 0.000 1.049 65 V CA 1.771 64.108 62.300 0.062 0.000 1.024 65 V CB -0.761 31.055 31.823 -0.012 0.000 0.648 65 V HN 0.300 nan 8.190 nan 0.000 0.447 66 I N 0.522 121.074 120.570 -0.029 0.000 2.118 66 I HA -0.317 3.850 4.170 -0.005 0.000 0.241 66 I C 2.402 178.539 176.117 0.034 0.000 1.070 66 I CA 2.409 63.560 61.300 -0.247 0.000 1.327 66 I CB -0.560 37.197 38.000 -0.405 0.000 1.034 66 I HN 0.422 nan 8.210 nan 0.000 0.405 67 D N 0.229 120.798 120.400 0.282 0.000 2.104 67 D HA -0.232 4.406 4.640 -0.005 0.000 0.194 67 D C 2.276 178.711 176.300 0.225 0.000 0.994 67 D CA 1.852 56.119 54.000 0.445 0.000 0.830 67 D CB 0.011 41.084 40.800 0.454 0.000 0.959 67 D HN 0.145 nan 8.370 nan 0.000 0.452 68 S N -1.225 114.557 115.700 0.137 0.000 2.368 68 S HA -0.066 4.401 4.470 -0.005 0.000 0.224 68 S C 2.102 176.725 174.600 0.038 0.000 1.029 68 S CA 0.861 59.104 58.200 0.071 0.000 0.988 68 S CB -0.413 62.817 63.200 0.050 0.000 0.838 68 S HN 0.343 nan 8.310 nan 0.000 0.462 69 I N 0.996 121.574 120.570 0.013 0.000 2.127 69 I HA -0.155 4.012 4.170 -0.005 0.000 0.241 69 I C 2.307 178.380 176.117 -0.074 0.000 1.075 69 I CA 1.141 62.381 61.300 -0.100 0.000 1.334 69 I CB -0.517 37.370 38.000 -0.188 0.000 1.040 69 I HN 0.188 nan 8.210 nan 0.000 0.405 70 V N 0.841 120.768 119.914 0.023 0.000 2.287 70 V HA -0.291 3.826 4.120 -0.005 0.000 0.248 70 V C 2.573 178.683 176.094 0.027 0.000 1.053 70 V CA 1.933 64.259 62.300 0.044 0.000 1.027 70 V CB -0.765 31.031 31.823 -0.045 0.000 0.646 70 V HN 0.372 nan 8.190 nan 0.000 0.447 71 R N -0.431 120.094 120.500 0.041 0.000 2.081 71 R HA -0.209 4.128 4.340 -0.005 0.000 0.235 71 R C 2.404 178.746 176.300 0.069 0.000 1.131 71 R CA 1.665 57.795 56.100 0.051 0.000 0.960 71 R CB -0.347 29.992 30.300 0.065 0.000 0.856 71 R HN 0.457 nan 8.270 nan 0.000 0.436 72 Q N 0.555 120.391 119.800 0.061 0.000 2.079 72 Q HA -0.108 4.229 4.340 -0.005 0.000 0.200 72 Q C 2.089 178.180 176.000 0.151 0.000 0.974 72 Q CA 2.026 57.881 55.803 0.085 0.000 0.840 72 Q CB -0.298 28.471 28.738 0.051 0.000 0.898 72 Q HN 0.153 nan 8.270 nan 0.000 0.430 73 S N -0.536 115.277 115.700 0.188 0.000 2.368 73 S HA -0.143 4.325 4.470 -0.005 0.000 0.225 73 S C 1.902 176.692 174.600 0.318 0.000 1.030 73 S CA 1.237 59.671 58.200 0.390 0.000 0.999 73 S CB -0.153 63.330 63.200 0.472 0.000 0.844 73 S HN 0.469 nan 8.310 nan 0.000 0.459 74 R N -0.629 119.976 120.500 0.176 0.000 2.091 74 R HA -0.133 4.204 4.340 -0.005 0.000 0.238 74 R C 2.404 178.767 176.300 0.104 0.000 1.136 74 R CA 1.816 57.980 56.100 0.106 0.000 0.959 74 R CB -0.615 29.706 30.300 0.035 0.000 0.856 74 R HN 0.603 nan 8.270 nan 0.000 0.437 75 H N 0.446 119.525 119.070 0.015 0.000 2.326 75 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 75 H C 2.122 177.406 175.328 -0.073 0.000 1.081 75 H CA 1.986 58.020 56.048 -0.023 0.000 1.334 75 H CB 0.100 29.846 29.762 -0.027 0.000 1.385 75 H HN 0.166 nan 8.280 nan 0.000 0.504 76 Q N -1.308 118.416 119.800 -0.127 0.000 2.137 76 Q HA -0.035 4.302 4.340 -0.005 0.000 0.198 76 Q C 0.897 176.537 176.000 -0.600 0.000 0.960 76 Q CA 1.387 56.927 55.803 -0.438 0.000 0.847 76 Q CB 0.170 28.573 28.738 -0.558 0.000 0.915 76 Q HN 0.517 nan 8.270 nan 0.000 0.448 77 F N -0.998 118.930 119.950 -0.037 0.000 2.724 77 F HA 0.407 4.932 4.527 -0.003 0.000 0.306 77 F C 0.650 176.414 175.800 -0.061 0.000 1.100 77 F CA 0.307 58.280 58.000 -0.046 0.000 1.255 77 F CB 1.575 40.555 39.000 -0.033 0.000 1.072 77 F HN 0.102 nan 8.300 nan 0.000 0.589 78 G N 0.795 109.639 108.800 0.072 0.000 2.770 78 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.686 78 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.686 78 G C -0.088 174.829 174.900 0.029 0.000 1.180 78 G CA -0.710 44.403 45.100 0.021 0.000 0.767 78 G HN 0.137 nan 8.290 nan 0.000 0.646 79 Q N -0.147 119.653 119.800 0.002 0.000 2.124 79 Q HA -0.108 4.229 4.340 -0.005 0.000 0.202 79 Q C 2.174 178.153 176.000 -0.034 0.000 0.977 79 Q CA 1.720 57.513 55.803 -0.016 0.000 0.850 79 Q CB 0.025 28.750 28.738 -0.022 0.000 0.901 79 Q HN 0.653 nan 8.270 nan 0.000 0.429 80 E N 0.138 120.321 120.200 -0.028 0.000 2.285 80 E HA -0.081 4.267 4.350 -0.005 0.000 0.194 80 E C 1.460 178.030 176.600 -0.050 0.000 0.997 80 E CA 0.682 57.059 56.400 -0.039 0.000 0.845 80 E CB 0.267 29.948 29.700 -0.031 0.000 0.782 80 E HN 0.203 nan 8.360 nan 0.000 0.491 81 K N 0.768 121.148 120.400 -0.034 0.000 2.352 81 K HA 0.017 4.334 4.320 -0.005 0.000 0.194 81 K C 0.359 176.896 176.600 -0.105 0.000 1.038 81 K CA -0.052 56.201 56.287 -0.055 0.000 1.023 81 K CB -0.237 32.262 32.500 -0.002 0.000 0.840 81 K HN 0.065 nan 8.250 nan 0.000 0.519 82 D N 1.305 121.671 120.400 -0.057 0.000 2.531 82 D HA -0.062 4.575 4.640 -0.005 0.000 0.239 82 D C 1.158 177.334 176.300 -0.206 0.000 1.144 82 D CA 0.063 54.019 54.000 -0.072 0.000 0.869 82 D CB 1.029 41.835 40.800 0.009 0.000 1.160 82 D HN -0.061 nan 8.370 nan 0.000 0.484 83 V N 1.535 121.211 119.914 -0.396 0.000 3.590 83 V HA 0.144 4.261 4.120 -0.005 0.000 0.265 83 V C 1.605 177.401 176.094 -0.497 0.000 1.239 83 V CA 0.404 62.325 62.300 -0.632 0.000 1.117 83 V CB -0.973 30.086 31.823 -1.273 0.000 0.818 83 V HN 0.514 nan 8.190 nan 0.000 0.451 84 F N 1.836 121.685 119.950 -0.168 0.000 2.149 84 F HA 0.269 4.794 4.527 -0.003 0.000 0.294 84 F C 2.787 178.681 175.800 0.157 0.000 1.095 84 F CA 1.714 59.717 58.000 0.004 0.000 1.276 84 F CB -0.657 38.421 39.000 0.130 0.000 1.023 84 F HN 0.218 nan 8.300 nan 0.000 0.480 85 A N 0.581 123.527 122.820 0.210 0.000 1.883 85 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 85 A C -0.290 177.388 177.584 0.157 0.000 1.186 85 A CA 1.778 53.826 52.037 0.018 0.000 0.624 85 A CB -2.042 16.576 19.000 -0.636 0.000 0.822 85 A HN 0.211 nan 8.150 nan 0.000 0.444 86 P HA -0.154 nan 4.420 nan 0.000 0.216 86 P C 1.648 179.020 177.300 0.121 0.000 1.150 86 P CA 1.526 64.669 63.100 0.070 0.000 0.837 86 P CB -0.047 31.644 31.700 -0.016 0.000 0.786 87 R N -0.607 119.952 120.500 0.099 0.000 2.066 87 R HA -0.023 4.315 4.340 -0.005 0.000 0.232 87 R C 2.088 178.454 176.300 0.110 0.000 1.131 87 R CA 1.574 57.720 56.100 0.077 0.000 0.955 87 R CB -1.633 28.698 30.300 0.052 0.000 0.851 87 R HN 0.106 nan 8.270 nan 0.000 0.432 88 F N 0.142 120.224 119.950 0.221 0.000 2.269 88 F HA -0.171 4.354 4.527 -0.004 0.000 0.301 88 F C 2.330 178.251 175.800 0.202 0.000 1.082 88 F CA 1.296 59.438 58.000 0.236 0.000 1.360 88 F CB -0.029 39.159 39.000 0.313 0.000 1.041 88 F HN 0.057 nan 8.300 nan 0.000 0.512 89 S N -0.016 115.922 115.700 0.397 0.000 2.402 89 S HA -0.170 4.298 4.470 -0.005 0.000 0.229 89 S C 1.683 176.383 174.600 0.168 0.000 1.021 89 S CA 0.955 59.312 58.200 0.263 0.000 0.974 89 S CB -0.342 63.022 63.200 0.272 0.000 0.800 89 S HN 0.389 nan 8.310 nan 0.000 0.484 90 N N 2.657 121.448 118.700 0.152 0.000 2.036 90 N HA -0.061 4.676 4.740 -0.005 0.000 0.195 90 N C 0.773 176.346 175.510 0.104 0.000 1.037 90 N CA 1.137 54.249 53.050 0.104 0.000 0.855 90 N CB -0.433 38.099 38.487 0.076 0.000 1.033 90 N HN 0.329 nan 8.380 nan 0.000 0.423 91 N N 0.282 119.062 118.700 0.134 0.000 2.273 91 N HA 0.144 4.882 4.740 -0.005 0.000 0.231 91 N C 1.159 176.766 175.510 0.163 0.000 1.134 91 N CA -0.118 53.010 53.050 0.131 0.000 0.856 91 N CB 0.498 39.060 38.487 0.125 0.000 1.068 91 N HN 0.273 nan 8.380 nan 0.000 0.510 92 I N 0.506 121.176 120.570 0.167 0.000 2.394 92 I HA -0.187 3.981 4.170 -0.005 0.000 0.251 92 I C 1.547 177.790 176.117 0.209 0.000 1.136 92 I CA 0.849 62.272 61.300 0.204 0.000 1.425 92 I CB 0.232 38.284 38.000 0.086 0.000 1.079 92 I HN -0.023 nan 8.210 nan 0.000 0.425 93 I N -0.006 120.640 120.570 0.126 0.000 2.179 93 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 93 I C 2.710 178.927 176.117 0.167 0.000 1.088 93 I CA 1.561 62.936 61.300 0.125 0.000 1.357 93 I CB -1.581 36.469 38.000 0.083 0.000 1.051 93 I HN 0.260 nan 8.210 nan 0.000 0.409 94 S N 0.187 115.970 115.700 0.139 0.000 2.368 94 S HA -0.172 4.296 4.470 -0.005 0.000 0.225 94 S C 2.080 176.755 174.600 0.125 0.000 1.030 94 S CA 2.171 60.443 58.200 0.120 0.000 0.999 94 S CB -0.245 63.013 63.200 0.097 0.000 0.844 94 S HN 0.495 nan 8.310 nan 0.000 0.459 95 T N 1.185 115.834 114.554 0.159 0.000 2.684 95 T HA -0.085 4.262 4.350 -0.005 0.000 0.267 95 T C 1.322 176.026 174.700 0.008 0.000 1.036 95 T CA 1.684 63.852 62.100 0.114 0.000 1.148 95 T CB -0.514 68.468 68.868 0.190 0.000 0.863 95 T HN 0.431 nan 8.240 nan 0.000 0.436 96 F N 1.456 121.370 119.950 -0.059 0.000 2.259 96 F HA 0.041 4.565 4.527 -0.005 0.000 0.298 96 F C 2.663 178.386 175.800 -0.129 0.000 1.088 96 F CA 0.522 58.398 58.000 -0.206 0.000 1.358 96 F CB -0.560 38.327 39.000 -0.188 0.000 1.040 96 F HN 0.157 nan 8.300 nan 0.000 0.505 97 Q N 0.073 119.991 119.800 0.196 0.000 2.112 97 Q HA -0.242 4.095 4.340 -0.005 0.000 0.206 97 Q C 1.878 177.934 176.000 0.093 0.000 0.987 97 Q CA 1.724 57.638 55.803 0.184 0.000 0.858 97 Q CB -0.294 28.527 28.738 0.137 0.000 0.905 97 Q HN 0.378 nan 8.270 nan 0.000 0.420 98 N N 0.307 119.018 118.700 0.018 0.000 2.171 98 N HA -0.072 4.666 4.740 -0.005 0.000 0.184 98 N C 1.835 177.288 175.510 -0.094 0.000 1.021 98 N CA 0.815 53.851 53.050 -0.023 0.000 0.854 98 N CB -0.228 38.246 38.487 -0.021 0.000 0.994 98 N HN 0.204 nan 8.380 nan 0.000 0.426 99 L N -0.195 120.885 121.223 -0.238 0.000 2.079 99 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 99 L C 1.635 178.345 176.870 -0.266 0.000 1.081 99 L CA 1.214 55.825 54.840 -0.381 0.000 0.752 99 L CB -0.509 41.074 42.059 -0.794 0.000 0.896 99 L HN 0.232 nan 8.230 nan 0.000 0.433 100 Y N -0.447 119.815 120.300 -0.063 0.000 2.632 100 Y HA -0.065 4.483 4.550 -0.005 0.000 0.301 100 Y C 1.643 177.524 175.900 -0.032 0.000 1.172 100 Y CA -0.143 57.939 58.100 -0.029 0.000 1.328 100 Y CB -0.045 38.426 38.460 0.019 0.000 1.016 100 Y HN 0.068 nan 8.280 nan 0.000 0.529 101 R N 0.340 120.887 120.500 0.078 0.000 2.788 101 R HA 0.099 4.436 4.340 -0.005 0.000 0.264 101 R C 0.190 176.490 176.300 0.000 0.000 1.267 101 R CA -0.251 55.870 56.100 0.036 0.000 1.213 101 R CB -0.647 29.665 30.300 0.019 0.000 1.256 101 R HN 0.251 nan 8.270 nan 0.000 0.556 102 C N -1.410 117.890 119.300 -0.001 0.000 2.403 102 C HA 0.586 5.043 4.460 -0.005 0.000 0.361 102 C C -2.018 172.959 174.990 -0.021 0.000 1.274 102 C CA -2.504 56.495 59.018 -0.033 0.000 2.433 102 C CB 0.711 28.417 27.740 -0.057 0.000 2.323 102 C HN 0.156 nan 8.230 nan 0.000 0.614 103 P HA 0.213 nan 4.420 nan 0.000 0.268 103 P C 1.038 178.324 177.300 -0.023 0.000 1.208 103 P CA 0.712 63.791 63.100 -0.034 0.000 0.777 103 P CB 0.194 31.865 31.700 -0.049 0.000 0.875 104 G N 2.474 111.262 108.800 -0.020 0.000 2.469 104 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.219 104 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.219 104 G C 0.904 175.793 174.900 -0.019 0.000 1.150 104 G CA 1.069 46.159 45.100 -0.018 0.000 0.763 104 G HN 0.630 nan 8.290 nan 0.000 0.561 105 D N 0.401 120.787 120.400 -0.024 0.000 2.378 105 D HA -0.017 4.620 4.640 -0.005 0.000 0.222 105 D C 1.133 177.418 176.300 -0.025 0.000 0.980 105 D CA 0.768 54.754 54.000 -0.024 0.000 0.907 105 D CB -0.276 40.509 40.800 -0.026 0.000 0.899 105 D HN 0.189 nan 8.370 nan 0.000 0.527 106 D N 0.177 120.559 120.400 -0.030 0.000 2.348 106 D HA 0.023 4.660 4.640 -0.005 0.000 0.211 106 D C 1.660 177.949 176.300 -0.017 0.000 0.998 106 D CA 0.290 54.265 54.000 -0.042 0.000 0.873 106 D CB 0.091 40.846 40.800 -0.074 0.000 0.925 106 D HN 0.231 nan 8.370 nan 0.000 0.524 107 K N 0.443 120.852 120.400 0.015 0.000 2.063 107 K HA -0.123 4.194 4.320 -0.005 0.000 0.208 107 K C 2.073 178.708 176.600 0.058 0.000 1.048 107 K CA 1.474 57.802 56.287 0.069 0.000 0.928 107 K CB -0.021 32.506 32.500 0.044 0.000 0.713 107 K HN 0.118 nan 8.250 nan 0.000 0.442 108 S N 0.948 116.659 115.700 0.018 0.000 2.447 108 S HA -0.116 4.351 4.470 -0.005 0.000 0.233 108 S C 1.657 176.266 174.600 0.015 0.000 1.006 108 S CA 0.951 59.159 58.200 0.014 0.000 0.957 108 S CB -0.086 63.114 63.200 0.001 0.000 0.773 108 S HN 0.231 nan 8.310 nan 0.000 0.507 109 K N 0.893 121.297 120.400 0.005 0.000 2.103 109 K HA 0.171 4.489 4.320 -0.005 0.000 0.204 109 K C 1.987 178.577 176.600 -0.017 0.000 1.052 109 K CA 1.309 57.602 56.287 0.010 0.000 0.945 109 K CB -0.348 32.144 32.500 -0.013 0.000 0.722 109 K HN 0.421 nan 8.250 nan 0.000 0.443 110 I N 0.619 121.167 120.570 -0.038 0.000 2.202 110 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 110 I C 2.185 178.305 176.117 0.005 0.000 1.091 110 I CA 1.054 62.320 61.300 -0.057 0.000 1.368 110 I CB -0.315 37.668 38.000 -0.028 0.000 1.058 110 I HN -0.086 nan 8.210 nan 0.000 0.410 111 V N 0.913 120.866 119.914 0.064 0.000 2.407 111 V HA -0.288 3.830 4.120 -0.005 0.000 0.248 111 V C 2.642 178.730 176.094 -0.010 0.000 1.055 111 V CA 1.871 64.199 62.300 0.047 0.000 1.049 111 V CB -0.849 31.004 31.823 0.050 0.000 0.662 111 V HN 0.415 nan 8.190 nan 0.000 0.455 112 R N -0.066 120.427 120.500 -0.012 0.000 2.083 112 R HA -0.166 4.171 4.340 -0.005 0.000 0.237 112 R C 2.255 178.512 176.300 -0.071 0.000 1.137 112 R CA 1.988 58.075 56.100 -0.021 0.000 0.951 112 R CB -0.390 29.912 30.300 0.002 0.000 0.851 112 R HN 0.398 nan 8.270 nan 0.000 0.434 113 V N 1.513 121.350 119.914 -0.129 0.000 2.287 113 V HA -0.278 3.839 4.120 -0.005 0.000 0.248 113 V C 2.454 178.216 176.094 -0.554 0.000 1.053 113 V CA 1.875 63.975 62.300 -0.333 0.000 1.027 113 V CB -0.444 31.142 31.823 -0.395 0.000 0.646 113 V HN 0.348 nan 8.190 nan 0.000 0.447 114 L N 0.119 121.096 121.223 -0.410 0.000 2.012 114 L HA -0.217 4.121 4.340 -0.005 0.000 0.210 114 L C 2.490 179.345 176.870 -0.025 0.000 1.073 114 L CA 1.719 56.415 54.840 -0.241 0.000 0.748 114 L CB -0.786 41.212 42.059 -0.102 0.000 0.891 114 L HN 0.379 nan 8.230 nan 0.000 0.431 115 N N -0.023 118.665 118.700 -0.020 0.000 2.166 115 N HA -0.150 4.587 4.740 -0.005 0.000 0.186 115 N C 1.914 177.467 175.510 0.073 0.000 1.019 115 N CA 1.199 54.270 53.050 0.035 0.000 0.856 115 N CB -0.294 38.206 38.487 0.021 0.000 0.993 115 N HN 0.286 nan 8.380 nan 0.000 0.426 116 L N -0.891 120.363 121.223 0.050 0.000 2.093 116 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 116 L C 2.075 179.106 176.870 0.269 0.000 1.085 116 L CA 0.649 55.556 54.840 0.111 0.000 0.755 116 L CB -0.281 41.819 42.059 0.068 0.000 0.904 116 L HN 0.227 nan 8.230 nan 0.000 0.435 117 W N 0.441 121.811 121.300 0.118 0.000 2.338 117 W HA -0.244 4.413 4.660 -0.006 0.000 0.304 117 W C 2.679 179.280 176.519 0.137 0.000 1.212 117 W CA 1.239 58.686 57.345 0.170 0.000 1.264 117 W CB -0.967 28.650 29.460 0.261 0.000 1.142 117 W HN 0.301 nan 8.180 nan 0.000 0.512 118 Q N 0.551 120.555 119.800 0.340 0.000 2.046 118 Q HA -0.207 4.130 4.340 -0.005 0.000 0.200 118 Q C 2.392 178.483 176.000 0.152 0.000 0.975 118 Q CA 2.039 57.967 55.803 0.209 0.000 0.836 118 Q CB -0.374 28.453 28.738 0.148 0.000 0.896 118 Q HN 0.134 nan 8.270 nan 0.000 0.428 119 K N 0.147 120.628 120.400 0.135 0.000 2.074 119 K HA -0.187 4.130 4.320 -0.005 0.000 0.209 119 K C 0.937 177.595 176.600 0.097 0.000 1.048 119 K CA 1.935 58.281 56.287 0.099 0.000 0.926 119 K CB -0.094 32.456 32.500 0.083 0.000 0.713 119 K HN 0.350 nan 8.250 nan 0.000 0.444 120 N N 0.566 119.341 118.700 0.126 0.000 2.336 120 N HA 0.032 4.769 4.740 -0.005 0.000 0.189 120 N C -0.760 174.801 175.510 0.084 0.000 1.113 120 N CA -0.058 53.053 53.050 0.103 0.000 0.858 120 N CB 0.324 38.883 38.487 0.120 0.000 0.970 120 N HN 0.190 nan 8.380 nan 0.000 0.471 121 N N 0.076 118.836 118.700 0.100 0.000 2.735 121 N HA -0.146 4.592 4.740 -0.005 0.000 0.248 121 N C 0.595 176.111 175.510 0.010 0.000 1.083 121 N CA 0.230 53.321 53.050 0.068 0.000 0.703 121 N CB -1.399 37.112 38.487 0.040 0.000 1.005 121 N HN 0.117 nan 8.380 nan 0.000 0.550 122 V N -1.607 118.315 119.914 0.014 0.000 2.515 122 V HA -0.029 4.088 4.120 -0.005 0.000 0.250 122 V C 0.883 176.665 176.094 -0.520 0.000 1.058 122 V CA 1.712 63.874 62.300 -0.229 0.000 1.064 122 V CB -0.269 31.408 31.823 -0.244 0.000 0.675 122 V HN 0.280 nan 8.190 nan 0.000 0.461 123 F N -1.279 118.598 119.950 -0.121 0.000 2.603 123 F HA 0.492 5.015 4.527 -0.005 0.000 0.317 123 F C 0.354 176.146 175.800 -0.012 0.000 1.066 123 F CA -1.312 56.632 58.000 -0.095 0.000 0.941 123 F CB 1.307 40.231 39.000 -0.127 0.000 1.291 123 F HN -0.311 nan 8.300 nan 0.000 0.472 124 K N 0.490 121.000 120.400 0.183 0.000 2.355 124 K HA 0.117 4.434 4.320 -0.005 0.000 0.270 124 K C 0.896 177.571 176.600 0.124 0.000 1.003 124 K CA 0.083 56.441 56.287 0.118 0.000 0.957 124 K CB 0.719 33.269 32.500 0.083 0.000 0.939 124 K HN 0.686 nan 8.250 nan 0.000 0.482 125 S N 1.563 117.318 115.700 0.091 0.000 2.387 125 S HA -0.236 4.231 4.470 -0.005 0.000 0.230 125 S C 1.735 176.369 174.600 0.057 0.000 1.035 125 S CA 1.675 59.920 58.200 0.076 0.000 1.014 125 S CB -0.204 63.031 63.200 0.058 0.000 0.836 125 S HN 0.795 nan 8.310 nan 0.000 0.466 126 E N 0.891 121.122 120.200 0.052 0.000 2.160 126 E HA -0.178 4.169 4.350 -0.005 0.000 0.195 126 E C 1.668 178.286 176.600 0.030 0.000 0.991 126 E CA 1.078 57.501 56.400 0.038 0.000 0.810 126 E CB -0.073 29.649 29.700 0.037 0.000 0.742 126 E HN 0.391 nan 8.360 nan 0.000 0.466 127 I N 0.851 121.447 120.570 0.043 0.000 2.400 127 I HA -0.122 4.045 4.170 -0.005 0.000 0.248 127 I C 2.456 178.541 176.117 -0.053 0.000 1.109 127 I CA 0.739 62.043 61.300 0.007 0.000 1.425 127 I CB -0.736 37.292 38.000 0.048 0.000 1.094 127 I HN 0.209 nan 8.210 nan 0.000 0.425 128 I N 0.275 120.843 120.570 -0.003 0.000 2.406 128 I HA -0.253 3.914 4.170 -0.005 0.000 0.249 128 I C 2.588 178.685 176.117 -0.033 0.000 1.122 128 I CA 0.781 62.070 61.300 -0.018 0.000 1.431 128 I CB -0.235 37.826 38.000 0.102 0.000 1.087 128 I HN 0.176 nan 8.210 nan 0.000 0.424 129 Q N 1.427 121.227 119.800 -0.000 0.000 2.084 129 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 129 Q C -0.658 175.337 176.000 -0.008 0.000 0.978 129 Q CA 2.121 57.927 55.803 0.004 0.000 0.844 129 Q CB -1.269 27.479 28.738 0.017 0.000 0.898 129 Q HN 0.265 nan 8.270 nan 0.000 0.426 130 P HA -0.104 nan 4.420 nan 0.000 0.220 130 P C 0.766 178.058 177.300 -0.013 0.000 1.148 130 P CA 1.070 64.164 63.100 -0.010 0.000 0.803 130 P CB -0.063 31.632 31.700 -0.009 0.000 0.782 131 L N -1.747 119.429 121.223 -0.077 0.000 2.109 131 L HA -0.106 4.231 4.340 -0.005 0.000 0.207 131 L C 2.404 179.302 176.870 0.046 0.000 1.086 131 L CA 1.137 55.913 54.840 -0.106 0.000 0.760 131 L CB -0.960 40.781 42.059 -0.531 0.000 0.910 131 L HN -0.045 nan 8.230 nan 0.000 0.437 132 L N -0.380 120.846 121.223 0.005 0.000 2.056 132 L HA -0.191 4.146 4.340 -0.005 0.000 0.207 132 L C 2.221 179.099 176.870 0.014 0.000 1.078 132 L CA 0.982 55.841 54.840 0.033 0.000 0.749 132 L CB -0.545 41.525 42.059 0.019 0.000 0.901 132 L HN 0.249 nan 8.230 nan 0.000 0.433 133 D N -0.237 120.168 120.400 0.008 0.000 2.144 133 D HA -0.189 4.448 4.640 -0.005 0.000 0.199 133 D C 2.289 178.576 176.300 -0.021 0.000 0.984 133 D CA 1.308 55.309 54.000 0.002 0.000 0.834 133 D CB -0.073 40.732 40.800 0.008 0.000 0.955 133 D HN 0.295 nan 8.370 nan 0.000 0.465 134 M N 0.377 119.969 119.600 -0.014 0.000 2.117 134 M HA -0.126 4.351 4.480 -0.005 0.000 0.262 134 M C 2.251 178.354 176.300 -0.329 0.000 1.065 134 M CA 1.320 56.580 55.300 -0.068 0.000 1.114 134 M CB -0.072 32.594 32.600 0.110 0.000 1.361 134 M HN -0.017 nan 8.290 nan 0.000 0.408 135 A N 0.277 122.865 122.820 -0.386 0.000 1.877 135 A HA -0.088 4.230 4.320 -0.005 0.000 0.216 135 A C 2.332 179.755 177.584 -0.270 0.000 1.186 135 A CA 1.977 53.700 52.037 -0.524 0.000 0.620 135 A CB -0.984 17.915 19.000 -0.167 0.000 0.822 135 A HN 0.500 nan 8.150 nan 0.000 0.443 136 A N -0.215 122.526 122.820 -0.132 0.000 1.898 136 A HA 0.198 4.515 4.320 -0.005 0.000 0.216 136 A C 2.503 180.077 177.584 -0.017 0.000 1.181 136 A CA 1.981 53.978 52.037 -0.067 0.000 0.620 136 A CB -1.030 17.981 19.000 0.018 0.000 0.819 136 A HN 1.089 nan 8.150 nan 0.000 0.442 137 A N -0.182 122.634 122.820 -0.007 0.000 1.940 137 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 137 A C 2.150 179.725 177.584 -0.015 0.000 1.176 137 A CA 1.550 53.605 52.037 0.031 0.000 0.631 137 A CB -0.613 18.385 19.000 -0.003 0.000 0.814 137 A HN 0.487 nan 8.150 nan 0.000 0.446 138 L N -0.560 120.594 121.223 -0.114 0.000 2.083 138 L HA -0.173 4.165 4.340 -0.005 0.000 0.209 138 L C 2.577 179.381 176.870 -0.109 0.000 1.083 138 L CA 1.230 55.996 54.840 -0.123 0.000 0.752 138 L CB -0.515 41.419 42.059 -0.210 0.000 0.899 138 L HN 0.364 nan 8.230 nan 0.000 0.433 139 E N -1.014 119.088 120.200 -0.163 0.000 2.106 139 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 139 E C 0.872 177.323 176.600 -0.249 0.000 0.984 139 E CA 0.784 57.052 56.400 -0.220 0.000 0.806 139 E CB -0.190 29.334 29.700 -0.293 0.000 0.750 139 E HN 0.505 nan 8.360 nan 0.000 0.458 140 H N 0.000 119.041 119.070 -0.048 0.000 2.539 140 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 140 H CA 0.000 56.027 56.048 -0.036 0.000 1.023 140 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 140 H HN 0.000 nan 8.280 nan 0.000 0.496