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 1qwj_1_D DATA FIRST_RESID 40 DATA SEQUENCE PPHLAALVLA RGGSKGIPLK NIKRLAGVPL IGWVLRAALD AGVFQSVWVS DATA SEQUENCE TDHDEIENVA KQFGAQVHRR SSETSKDSST SLDAIVEFLN YHNEVDIVGN DATA SEQUENCE IQATSPCLHP TDLQKVAEMI REEGYDSVFS VVRRHQFRWS EIQKGVREVT DATA SEQUENCE EPLNLNPAKR PRRQDWDGEL YENGSFYFAK RHLIEMGYLQ GGKMAYYEMR DATA SEQUENCE AEHSVDIDVD IDWPIAEQRV LRFGYFGK 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.311 177.300 0.018 0.000 1.155 40 P CA 0.000 63.115 63.100 0.025 0.000 0.800 40 P CB 0.000 31.715 31.700 0.024 0.000 0.726 41 P HA 0.307 nan 4.420 nan 0.000 0.340 41 P C -0.864 176.506 177.300 0.116 0.000 1.299 41 P CA 0.002 63.151 63.100 0.081 0.000 0.813 41 P CB 0.524 32.278 31.700 0.090 0.000 1.911 42 H N -0.489 118.621 119.070 0.067 0.000 2.581 42 H HA 0.515 5.071 4.556 0.000 0.000 0.308 42 H C -0.626 174.779 175.328 0.128 0.000 1.040 42 H CA -0.581 55.528 56.048 0.102 0.000 1.231 42 H CB 0.139 29.971 29.762 0.116 0.000 1.396 42 H HN 0.076 nan 8.280 nan 0.000 0.467 43 L N 4.822 126.161 121.223 0.193 0.000 2.264 43 L HA 0.561 4.901 4.340 0.000 0.000 0.289 43 L C -0.557 176.627 176.870 0.524 0.000 1.044 43 L CA -0.647 54.350 54.840 0.262 0.000 0.807 43 L CB 0.802 42.855 42.059 -0.010 0.000 1.192 43 L HN 0.759 nan 8.230 nan 0.000 0.425 44 A N 4.360 127.543 122.820 0.606 0.000 2.291 44 A HA 0.755 5.075 4.320 0.000 0.000 0.311 44 A C -0.212 177.651 177.584 0.466 0.000 1.224 44 A CA -0.509 51.900 52.037 0.620 0.000 0.821 44 A CB 1.240 20.560 19.000 0.533 0.000 1.172 44 A HN 0.756 nan 8.150 nan 0.000 0.494 45 A N 3.018 125.915 122.820 0.128 0.000 2.354 45 A HA 0.588 4.908 4.320 0.000 0.000 0.281 45 A C -0.335 177.142 177.584 -0.179 0.000 1.174 45 A CA -0.146 51.630 52.037 -0.435 0.000 0.828 45 A CB 0.051 18.261 19.000 -1.318 0.000 1.099 45 A HN 0.990 nan 8.150 nan 0.000 0.516 46 L N 4.338 125.448 121.223 -0.188 0.000 2.325 46 L HA 0.567 4.907 4.340 0.000 0.000 0.281 46 L C -1.285 175.469 176.870 -0.194 0.000 1.004 46 L CA -0.649 54.042 54.840 -0.249 0.000 0.823 46 L CB 1.728 43.578 42.059 -0.349 0.000 1.236 46 L HN 0.436 nan 8.230 nan 0.000 0.415 47 V N 6.185 125.999 119.914 -0.167 0.000 2.350 47 V HA 0.337 4.457 4.120 0.000 0.000 0.285 47 V C 0.085 176.129 176.094 -0.084 0.000 1.014 47 V CA -0.535 61.704 62.300 -0.102 0.000 0.831 47 V CB 1.674 33.448 31.823 -0.082 0.000 1.000 47 V HN 0.584 nan 8.190 nan 0.000 0.433 48 L N 4.612 125.799 121.223 -0.061 0.000 2.315 48 L HA 0.689 5.029 4.340 0.000 0.000 0.283 48 L C 0.524 177.391 176.870 -0.005 0.000 1.089 48 L CA -0.018 54.801 54.840 -0.036 0.000 0.833 48 L CB 0.907 42.949 42.059 -0.028 0.000 1.170 48 L HN 0.728 nan 8.230 nan 0.000 0.442 49 A N 5.018 127.844 122.820 0.010 0.000 2.483 49 A HA 0.445 4.765 4.320 0.000 0.000 0.308 49 A C -0.241 177.364 177.584 0.035 0.000 1.291 49 A CA -0.651 51.399 52.037 0.022 0.000 0.774 49 A CB 0.651 19.663 19.000 0.021 0.000 1.134 49 A HN 0.739 nan 8.150 nan 0.000 0.471 50 R N 1.439 121.958 120.500 0.031 0.000 2.577 50 R HA 0.527 4.867 4.340 0.000 0.000 0.269 50 R C 0.052 176.369 176.300 0.029 0.000 1.084 50 R CA 0.360 56.483 56.100 0.037 0.000 1.163 50 R CB 1.173 31.491 30.300 0.030 0.000 1.100 50 R HN 0.770 nan 8.270 nan 0.000 0.547 51 G N 0.264 109.091 108.800 0.044 0.000 3.598 51 G HA2 0.377 4.337 3.960 0.000 0.000 0.320 51 G HA3 0.377 4.337 3.960 0.000 0.000 0.320 51 G C -0.042 174.888 174.900 0.050 0.000 1.560 51 G CA -0.268 44.839 45.100 0.012 0.000 0.904 51 G HN 0.710 nan 8.290 nan 0.000 0.489 52 G N -0.195 108.617 108.800 0.021 0.000 3.342 52 G HA2 0.396 4.356 3.960 0.000 0.000 0.252 52 G HA3 0.396 4.356 3.960 0.000 0.000 0.252 52 G C 0.447 175.354 174.900 0.011 0.000 1.011 52 G CA 0.635 45.754 45.100 0.031 0.000 0.869 52 G HN 1.628 nan 8.290 nan 0.000 0.514 53 S N -0.302 115.390 115.700 -0.012 0.000 3.232 53 S HA -0.153 4.317 4.470 0.000 0.000 0.706 53 S C 0.890 175.486 174.600 -0.007 0.000 0.765 53 S CA 1.265 59.453 58.200 -0.020 0.000 1.402 53 S CB -0.676 62.513 63.200 -0.018 0.000 1.062 53 S HN 0.635 nan 8.310 nan 0.000 0.744 54 K N 3.846 124.242 120.400 -0.006 0.000 4.259 54 K HA 0.450 4.770 4.320 0.000 0.000 0.182 54 K C 2.126 178.725 176.600 -0.001 0.000 1.151 54 K CA -0.054 56.234 56.287 0.003 0.000 1.809 54 K CB -0.730 31.777 32.500 0.012 0.000 2.506 54 K HN 0.537 nan 8.250 nan 0.000 0.516 55 G N 1.014 109.816 108.800 0.004 0.000 2.448 55 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 55 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 55 G C 0.260 175.150 174.900 -0.017 0.000 1.135 55 G CA 0.598 45.698 45.100 0.001 0.000 0.784 55 G HN 0.278 nan 8.290 nan 0.000 0.543 56 I N 1.424 121.976 120.570 -0.030 0.000 2.563 56 I HA 0.380 4.550 4.170 0.000 0.000 0.281 56 I C -2.422 173.654 176.117 -0.069 0.000 1.110 56 I CA -3.247 58.014 61.300 -0.066 0.000 1.073 56 I CB 2.011 39.944 38.000 -0.111 0.000 1.215 56 I HN -0.186 nan 8.210 nan 0.000 0.460 57 P HA -0.026 nan 4.420 nan 0.000 0.263 57 P C -0.126 177.115 177.300 -0.100 0.000 1.168 57 P CA 0.045 63.103 63.100 -0.071 0.000 0.759 57 P CB 0.472 32.135 31.700 -0.060 0.000 0.782 58 L N 0.767 121.921 121.223 -0.116 0.000 3.790 58 L HA -0.208 4.132 4.340 0.000 0.000 0.602 58 L C 1.565 178.383 176.870 -0.086 0.000 1.172 58 L CA 1.140 55.900 54.840 -0.133 0.000 0.901 58 L CB -1.519 40.428 42.059 -0.186 0.000 1.342 58 L HN 0.577 nan 8.230 nan 0.000 0.820 59 K N 0.353 120.728 120.400 -0.042 0.000 2.211 59 K HA 0.037 4.357 4.320 0.000 0.000 0.201 59 K C 1.478 178.134 176.600 0.093 0.000 1.052 59 K CA 1.182 57.470 56.287 0.002 0.000 0.973 59 K CB 0.208 32.739 32.500 0.053 0.000 0.766 59 K HN 0.641 nan 8.250 nan 0.000 0.466 60 N N 0.806 119.546 118.700 0.066 0.000 2.381 60 N HA -0.095 4.645 4.740 0.000 0.000 0.182 60 N C 1.466 177.023 175.510 0.078 0.000 1.025 60 N CA 0.807 53.906 53.050 0.082 0.000 0.888 60 N CB 0.164 38.677 38.487 0.044 0.000 0.965 60 N HN 0.214 nan 8.380 nan 0.000 0.438 61 I N -0.136 120.463 120.570 0.048 0.000 3.968 61 I HA 0.045 4.215 4.170 0.000 0.000 0.328 61 I C 0.304 176.461 176.117 0.066 0.000 1.290 61 I CA -0.191 61.138 61.300 0.048 0.000 1.163 61 I CB 0.236 38.242 38.000 0.009 0.000 1.024 61 I HN -0.047 nan 8.210 nan 0.000 0.413 62 K N 2.642 123.075 120.400 0.055 0.000 2.448 62 K HA 0.022 4.342 4.320 0.000 0.000 0.278 62 K C -0.233 176.488 176.600 0.202 0.000 1.009 62 K CA -0.199 56.090 56.287 0.004 0.000 0.995 62 K CB 0.536 32.892 32.500 -0.240 0.000 0.917 62 K HN 0.213 nan 8.250 nan 0.000 0.481 63 R N 3.379 123.980 120.500 0.168 0.000 2.421 63 R HA 0.051 4.391 4.340 0.000 0.000 0.305 63 R C -0.431 176.209 176.300 0.567 0.000 1.039 63 R CA -0.180 56.097 56.100 0.295 0.000 1.003 63 R CB 0.219 30.631 30.300 0.187 0.000 0.959 63 R HN 0.385 nan 8.270 nan 0.000 0.427 64 L N 2.809 124.388 121.223 0.594 0.000 2.345 64 L HA 0.350 4.690 4.340 0.000 0.000 0.274 64 L C -0.040 177.161 176.870 0.551 0.000 0.999 64 L CA 0.382 55.549 54.840 0.545 0.000 0.849 64 L CB 1.563 43.813 42.059 0.318 0.000 1.220 64 L HN 0.875 nan 8.230 nan 0.000 0.422 65 A N 3.661 126.712 122.820 0.384 0.000 2.846 65 A HA 0.072 4.392 4.320 0.000 0.000 0.287 65 A C 1.458 179.254 177.584 0.353 0.000 1.469 65 A CA 1.200 53.456 52.037 0.365 0.000 0.757 65 A CB -2.203 17.081 19.000 0.475 0.000 1.033 65 A HN 2.324 nan 8.150 nan 0.000 0.516 66 G N -3.417 105.550 108.800 0.278 0.000 2.205 66 G HA2 0.103 4.063 3.960 0.000 0.000 0.261 66 G HA3 0.103 4.063 3.960 0.000 0.000 0.261 66 G C 1.068 176.057 174.900 0.149 0.000 0.980 66 G CA 1.192 46.401 45.100 0.182 0.000 0.632 66 G HN 2.512 nan 8.290 nan 0.000 0.533 67 V N 0.070 120.094 119.914 0.183 0.000 2.638 67 V HA 0.790 4.910 4.120 0.000 0.000 0.306 67 V C -2.509 173.658 176.094 0.122 0.000 1.052 67 V CA -2.323 60.013 62.300 0.060 0.000 0.885 67 V CB 2.306 33.974 31.823 -0.258 0.000 0.999 67 V HN 0.004 nan 8.190 nan 0.000 0.424 68 P HA 0.047 nan 4.420 nan 0.000 0.262 68 P C 0.825 178.164 177.300 0.064 0.000 1.182 68 P CA 0.198 63.373 63.100 0.126 0.000 0.761 68 P CB 0.671 32.444 31.700 0.122 0.000 0.795 69 L N 6.542 127.900 121.223 0.225 0.000 2.026 69 L HA -0.273 4.067 4.340 0.000 0.000 0.231 69 L C 2.061 178.990 176.870 0.099 0.000 1.095 69 L CA 2.136 57.140 54.840 0.273 0.000 0.810 69 L CB -1.359 40.847 42.059 0.246 0.000 0.909 69 L HN 0.492 nan 8.230 nan 0.000 0.444 70 I N -3.383 117.167 120.570 -0.033 0.000 2.479 70 I HA -0.203 3.967 4.170 0.000 0.000 0.258 70 I C 2.253 178.134 176.117 -0.393 0.000 1.165 70 I CA 1.534 62.749 61.300 -0.141 0.000 1.422 70 I CB -1.596 36.334 38.000 -0.116 0.000 1.087 70 I HN 0.343 nan 8.210 nan 0.000 0.441 71 G N 0.914 109.254 108.800 -0.767 0.000 2.418 71 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 71 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 71 G C 1.156 175.619 174.900 -0.728 0.000 1.158 71 G CA 0.759 44.906 45.100 -1.588 0.000 0.771 71 G HN 0.589 nan 8.290 nan 0.000 0.545 72 W N 0.337 121.452 121.300 -0.309 0.000 2.311 72 W HA -0.126 4.534 4.660 0.000 0.000 0.326 72 W C 2.783 179.237 176.519 -0.109 0.000 1.239 72 W CA 1.111 58.365 57.345 -0.151 0.000 1.258 72 W CB -0.926 28.469 29.460 -0.110 0.000 1.165 72 W HN 0.014 nan 8.180 nan 0.000 0.466 73 V N 0.657 120.648 119.914 0.128 0.000 2.343 73 V HA -0.303 3.817 4.120 0.000 0.000 0.247 73 V C 2.128 178.216 176.094 -0.011 0.000 1.051 73 V CA 1.736 64.073 62.300 0.063 0.000 1.036 73 V CB -0.984 30.861 31.823 0.036 0.000 0.654 73 V HN 0.211 nan 8.190 nan 0.000 0.451 74 L N -0.513 120.652 121.223 -0.096 0.000 2.042 74 L HA -0.236 4.104 4.340 0.000 0.000 0.210 74 L C 2.703 179.560 176.870 -0.021 0.000 1.076 74 L CA 2.010 56.788 54.840 -0.103 0.000 0.749 74 L CB -0.592 41.371 42.059 -0.159 0.000 0.893 74 L HN 0.263 nan 8.230 nan 0.000 0.432 75 R N 0.080 120.588 120.500 0.014 0.000 2.081 75 R HA -0.157 4.183 4.340 0.000 0.000 0.235 75 R C 2.354 178.775 176.300 0.203 0.000 1.131 75 R CA 1.415 57.584 56.100 0.116 0.000 0.960 75 R CB -0.240 30.110 30.300 0.082 0.000 0.856 75 R HN 0.340 nan 8.270 nan 0.000 0.436 76 A N 0.528 123.474 122.820 0.210 0.000 1.930 76 A HA -0.073 4.247 4.320 0.000 0.000 0.217 76 A C 2.299 179.919 177.584 0.060 0.000 1.175 76 A CA 1.561 53.682 52.037 0.141 0.000 0.627 76 A CB -0.721 18.331 19.000 0.087 0.000 0.815 76 A HN 0.534 nan 8.150 nan 0.000 0.443 77 A N -0.024 122.812 122.820 0.027 0.000 1.845 77 A HA -0.073 4.247 4.320 0.000 0.000 0.215 77 A C 2.169 179.773 177.584 0.033 0.000 1.195 77 A CA 1.588 53.597 52.037 -0.047 0.000 0.616 77 A CB -0.771 18.057 19.000 -0.286 0.000 0.832 77 A HN 0.455 nan 8.150 nan 0.000 0.443 78 L N -0.339 120.894 121.223 0.016 0.000 2.042 78 L HA -0.213 4.127 4.340 0.000 0.000 0.210 78 L C 1.816 178.743 176.870 0.095 0.000 1.076 78 L CA 1.584 56.456 54.840 0.053 0.000 0.749 78 L CB -0.673 41.409 42.059 0.039 0.000 0.893 78 L HN 0.303 nan 8.230 nan 0.000 0.432 79 D N -0.100 120.372 120.400 0.120 0.000 2.350 79 D HA -0.085 4.555 4.640 0.000 0.000 0.216 79 D C 2.088 178.431 176.300 0.071 0.000 0.968 79 D CA 1.041 55.118 54.000 0.128 0.000 0.894 79 D CB 0.007 40.963 40.800 0.260 0.000 0.909 79 D HN 0.326 nan 8.370 nan 0.000 0.520 80 A N 0.291 123.157 122.820 0.078 0.000 1.968 80 A HA 0.249 4.569 4.320 0.000 0.000 0.217 80 A C 1.977 179.597 177.584 0.060 0.000 1.169 80 A CA 1.242 53.315 52.037 0.060 0.000 0.638 80 A CB -0.601 18.482 19.000 0.138 0.000 0.812 80 A HN 0.258 nan 8.150 nan 0.000 0.446 81 G N -1.693 107.168 108.800 0.101 0.000 2.283 81 G HA2 -0.195 3.766 3.960 0.000 0.000 0.280 81 G HA3 -0.195 3.766 3.960 0.000 0.000 0.280 81 G C 0.591 175.509 174.900 0.031 0.000 1.029 81 G CA 0.567 45.708 45.100 0.068 0.000 0.840 81 G HN 1.081 nan 8.290 nan 0.000 0.505 82 V N -1.098 118.838 119.914 0.037 0.000 3.556 82 V HA 0.512 4.632 4.120 0.000 0.000 0.287 82 V C 0.369 176.321 176.094 -0.236 0.000 1.422 82 V CA -0.066 62.148 62.300 -0.144 0.000 1.038 82 V CB -0.059 31.590 31.823 -0.291 0.000 0.850 82 V HN 0.270 nan 8.190 nan 0.000 0.437 83 F N -0.107 119.845 119.950 0.003 0.000 2.422 83 F HA 0.507 5.034 4.527 0.000 0.000 0.333 83 F C 1.106 176.881 175.800 -0.040 0.000 1.095 83 F CA -0.492 57.520 58.000 0.021 0.000 1.038 83 F CB 1.670 40.706 39.000 0.061 0.000 1.156 83 F HN -0.165 nan 8.300 nan 0.000 0.483 84 Q N 0.773 120.602 119.800 0.049 0.000 2.403 84 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 84 Q C -0.492 175.450 176.000 -0.096 0.000 0.932 84 Q CA 0.057 55.717 55.803 -0.238 0.000 0.945 84 Q CB 0.215 28.464 28.738 -0.814 0.000 1.045 84 Q HN 0.574 nan 8.270 nan 0.000 0.511 85 S N -2.616 113.203 115.700 0.200 0.000 2.579 85 S HA 0.450 4.920 4.470 0.000 0.000 0.290 85 S C -1.208 173.498 174.600 0.176 0.000 1.123 85 S CA -1.055 57.298 58.200 0.256 0.000 0.894 85 S CB 0.835 64.473 63.200 0.730 0.000 1.095 85 S HN -0.176 nan 8.310 nan 0.000 0.450 86 V N 3.014 122.846 119.914 -0.136 0.000 2.313 86 V HA 0.556 4.676 4.120 0.000 0.000 0.278 86 V C -0.992 174.904 176.094 -0.330 0.000 1.017 86 V CA -0.216 61.954 62.300 -0.216 0.000 0.823 86 V CB 0.215 31.904 31.823 -0.222 0.000 1.010 86 V HN 0.879 nan 8.190 nan 0.000 0.443 87 W N 3.297 124.504 121.300 -0.155 0.000 2.655 87 W HA 0.805 5.466 4.660 0.000 0.000 0.358 87 W C -0.589 175.791 176.519 -0.231 0.000 1.100 87 W CA -0.785 56.454 57.345 -0.177 0.000 1.195 87 W CB 1.805 31.087 29.460 -0.296 0.000 1.403 87 W HN 0.221 nan 8.180 nan 0.000 0.589 88 V N 1.813 121.785 119.914 0.098 0.000 2.610 88 V HA 0.265 4.386 4.120 0.000 0.000 0.298 88 V C -0.611 175.524 176.094 0.069 0.000 1.067 88 V CA -0.979 61.331 62.300 0.016 0.000 0.894 88 V CB 1.377 33.210 31.823 0.017 0.000 1.015 88 V HN 0.465 nan 8.190 nan 0.000 0.432 89 S N 3.588 119.285 115.700 -0.006 0.000 2.438 89 S HA 0.737 5.207 4.470 0.000 0.000 0.293 89 S C -0.231 174.415 174.600 0.078 0.000 1.141 89 S CA 0.020 58.270 58.200 0.083 0.000 1.080 89 S CB 1.057 64.264 63.200 0.013 0.000 0.978 89 S HN 0.974 nan 8.310 nan 0.000 0.479 90 T N 2.057 116.672 114.554 0.102 0.000 2.812 90 T HA 0.495 4.845 4.350 0.000 0.000 0.294 90 T C -1.080 173.663 174.700 0.072 0.000 1.159 90 T CA -0.513 61.636 62.100 0.081 0.000 1.008 90 T CB 1.403 70.324 68.868 0.088 0.000 1.289 90 T HN 0.703 nan 8.240 nan 0.000 0.514 91 D N -0.519 119.930 120.400 0.083 0.000 2.563 91 D HA 0.253 4.893 4.640 0.000 0.000 0.237 91 D C -0.105 176.250 176.300 0.092 0.000 1.282 91 D CA -0.193 53.846 54.000 0.065 0.000 0.816 91 D CB -0.056 40.780 40.800 0.059 0.000 1.066 91 D HN 0.449 nan 8.370 nan 0.000 0.501 92 H N -0.175 118.905 119.070 0.016 0.000 2.679 92 H HA 0.277 4.833 4.556 0.000 0.000 0.360 92 H C 0.181 175.520 175.328 0.019 0.000 1.105 92 H CA -0.666 55.392 56.048 0.016 0.000 1.196 92 H CB 1.789 31.561 29.762 0.017 0.000 1.636 92 H HN -0.241 nan 8.280 nan 0.000 0.531 93 D N 2.529 122.831 120.400 -0.162 0.000 2.117 93 D HA -0.155 4.485 4.640 0.000 0.000 0.198 93 D C 1.411 177.779 176.300 0.113 0.000 0.982 93 D CA 0.978 54.959 54.000 -0.031 0.000 0.828 93 D CB 0.263 41.003 40.800 -0.100 0.000 0.967 93 D HN 0.604 nan 8.370 nan 0.000 0.464 94 E N 0.569 120.960 120.200 0.319 0.000 2.409 94 E HA -0.028 4.322 4.350 0.000 0.000 0.198 94 E C 1.857 178.565 176.600 0.180 0.000 1.024 94 E CA 0.277 56.831 56.400 0.257 0.000 0.861 94 E CB -0.201 29.657 29.700 0.263 0.000 0.788 94 E HN 0.347 nan 8.360 nan 0.000 0.521 95 I N -0.281 120.412 120.570 0.205 0.000 3.427 95 I HA 0.003 4.173 4.170 0.000 0.000 0.288 95 I C 2.146 178.326 176.117 0.104 0.000 1.249 95 I CA 0.425 61.797 61.300 0.119 0.000 1.421 95 I CB -0.022 38.042 38.000 0.107 0.000 1.086 95 I HN 0.139 nan 8.210 nan 0.000 0.448 96 E N 1.431 121.695 120.200 0.106 0.000 2.170 96 E HA -0.146 4.204 4.350 0.000 0.000 0.191 96 E C 1.743 178.387 176.600 0.075 0.000 0.981 96 E CA 0.729 57.179 56.400 0.083 0.000 0.830 96 E CB 0.252 29.994 29.700 0.069 0.000 0.775 96 E HN 0.407 nan 8.360 nan 0.000 0.470 97 N N 0.691 119.436 118.700 0.075 0.000 2.062 97 N HA -0.148 4.592 4.740 0.000 0.000 0.191 97 N C 2.067 177.624 175.510 0.077 0.000 1.042 97 N CA 1.581 54.667 53.050 0.061 0.000 0.845 97 N CB -0.569 37.951 38.487 0.054 0.000 1.024 97 N HN 0.055 nan 8.380 nan 0.000 0.424 98 V N 2.190 122.169 119.914 0.109 0.000 2.250 98 V HA -0.289 3.831 4.120 0.000 0.000 0.250 98 V C 2.582 178.835 176.094 0.264 0.000 1.060 98 V CA 2.066 64.478 62.300 0.186 0.000 1.030 98 V CB -1.249 30.681 31.823 0.178 0.000 0.643 98 V HN 0.329 nan 8.190 nan 0.000 0.445 99 A N -0.070 122.849 122.820 0.164 0.000 1.873 99 A HA -0.300 4.020 4.320 0.000 0.000 0.218 99 A C 2.293 179.951 177.584 0.123 0.000 1.193 99 A CA 2.386 54.504 52.037 0.134 0.000 0.629 99 A CB -0.558 18.484 19.000 0.070 0.000 0.826 99 A HN 0.591 nan 8.150 nan 0.000 0.447 100 K N -0.564 119.878 120.400 0.071 0.000 2.147 100 K HA -0.186 4.134 4.320 0.000 0.000 0.205 100 K C 2.230 178.828 176.600 -0.002 0.000 1.049 100 K CA 1.572 57.873 56.287 0.022 0.000 0.936 100 K CB -0.222 32.285 32.500 0.013 0.000 0.722 100 K HN 0.659 nan 8.250 nan 0.000 0.446 101 Q N -0.317 119.481 119.800 -0.005 0.000 2.167 101 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 101 Q C 1.162 176.993 176.000 -0.282 0.000 0.970 101 Q CA 1.133 56.845 55.803 -0.152 0.000 0.855 101 Q CB -0.005 28.607 28.738 -0.210 0.000 0.911 101 Q HN 0.277 nan 8.270 nan 0.000 0.438 102 F N -0.179 119.734 119.950 -0.061 0.000 2.731 102 F HA 0.225 4.752 4.527 0.000 0.000 0.304 102 F C 1.176 176.932 175.800 -0.074 0.000 1.133 102 F CA 0.365 58.322 58.000 -0.072 0.000 1.380 102 F CB 0.411 39.364 39.000 -0.077 0.000 1.079 102 F HN 0.073 nan 8.300 nan 0.000 0.550 103 G N 1.128 109.940 108.800 0.020 0.000 2.272 103 G HA2 -0.058 3.902 3.960 0.000 0.000 0.280 103 G HA3 -0.058 3.902 3.960 0.000 0.000 0.280 103 G C -0.063 174.809 174.900 -0.046 0.000 1.067 103 G CA 0.081 45.167 45.100 -0.023 0.000 0.902 103 G HN 0.693 nan 8.290 nan 0.000 0.500 104 A N -0.194 122.599 122.820 -0.046 0.000 2.343 104 A HA 0.786 5.106 4.320 0.000 0.000 0.316 104 A C 0.293 177.766 177.584 -0.187 0.000 1.104 104 A CA -0.470 51.492 52.037 -0.125 0.000 0.768 104 A CB 0.962 19.919 19.000 -0.071 0.000 1.213 104 A HN 0.485 nan 8.150 nan 0.000 0.456 105 Q N 0.366 119.919 119.800 -0.412 0.000 2.421 105 Q HA 0.422 4.763 4.340 0.000 0.000 0.255 105 Q C -0.602 175.292 176.000 -0.177 0.000 1.013 105 Q CA -0.001 55.488 55.803 -0.524 0.000 0.895 105 Q CB 1.043 28.891 28.738 -1.483 0.000 1.271 105 Q HN 0.511 nan 8.270 nan 0.000 0.460 106 V N 0.613 120.572 119.914 0.075 0.000 2.735 106 V HA 0.259 4.379 4.120 0.000 0.000 0.310 106 V C -1.033 175.355 176.094 0.490 0.000 1.061 106 V CA -0.900 61.558 62.300 0.265 0.000 0.913 106 V CB 1.611 33.520 31.823 0.143 0.000 1.005 106 V HN 0.763 nan 8.190 nan 0.000 0.428 107 H N 4.145 123.448 119.070 0.388 0.000 2.638 107 H HA 0.510 5.066 4.556 0.000 0.000 0.317 107 H C -0.091 175.343 175.328 0.177 0.000 1.006 107 H CA -0.688 55.579 56.048 0.364 0.000 1.222 107 H CB 0.905 30.939 29.762 0.454 0.000 1.419 107 H HN 0.437 nan 8.280 nan 0.000 0.489 108 R N 4.565 124.913 120.500 -0.254 0.000 2.387 108 R HA 0.069 4.409 4.340 0.000 0.000 0.321 108 R C 0.453 176.535 176.300 -0.363 0.000 1.174 108 R CA -0.168 55.809 56.100 -0.204 0.000 1.002 108 R CB -0.452 29.766 30.300 -0.137 0.000 1.028 108 R HN 0.727 nan 8.270 nan 0.000 0.482 109 R N 1.175 121.620 120.500 -0.092 0.000 2.829 109 R HA -0.085 4.255 4.340 0.000 0.000 0.267 109 R C 0.372 176.634 176.300 -0.062 0.000 0.985 109 R CA 0.438 56.555 56.100 0.027 0.000 1.128 109 R CB 0.603 30.956 30.300 0.089 0.000 1.010 109 R HN 0.546 nan 8.270 nan 0.000 0.449 110 S N 0.242 115.933 115.700 -0.014 0.000 2.184 110 S HA 0.048 4.518 4.470 0.000 0.000 0.202 110 S C -0.268 174.331 174.600 -0.002 0.000 1.373 110 S CA -0.032 58.154 58.200 -0.023 0.000 1.117 110 S CB 0.193 63.402 63.200 0.015 0.000 0.715 110 S HN 0.656 nan 8.310 nan 0.000 0.427 111 S N 0.440 116.149 115.700 0.015 0.000 2.750 111 S HA 0.512 4.982 4.470 0.000 0.000 0.276 111 S C -0.117 174.496 174.600 0.022 0.000 1.165 111 S CA -0.543 57.667 58.200 0.017 0.000 1.047 111 S CB 1.784 64.993 63.200 0.015 0.000 1.056 111 S HN 0.637 nan 8.310 nan 0.000 0.481 112 E N 1.872 122.086 120.200 0.022 0.000 2.629 112 E HA 0.053 4.403 4.350 0.000 0.000 0.196 112 E C 0.278 176.890 176.600 0.021 0.000 0.977 112 E CA 0.522 56.935 56.400 0.022 0.000 1.663 112 E CB 0.235 29.949 29.700 0.024 0.000 2.258 112 E HN 0.639 nan 8.360 nan 0.000 1.079 113 T N -0.901 113.667 114.554 0.023 0.000 2.752 113 T HA 0.467 4.817 4.350 0.000 0.000 0.295 113 T C 0.650 175.364 174.700 0.023 0.000 0.923 113 T CA 0.315 62.429 62.100 0.023 0.000 1.112 113 T CB 1.438 70.323 68.868 0.028 0.000 0.884 113 T HN 0.006 nan 8.240 nan 0.000 0.525 114 S N 2.302 118.014 115.700 0.020 0.000 2.612 114 S HA 0.276 4.746 4.470 0.000 0.000 0.278 114 S C 1.035 175.645 174.600 0.017 0.000 1.082 114 S CA -0.071 58.140 58.200 0.019 0.000 1.185 114 S CB -0.005 63.205 63.200 0.016 0.000 1.077 114 S HN 0.862 nan 8.310 nan 0.000 0.585 115 K N -0.580 119.830 120.400 0.016 0.000 2.633 115 K HA 0.165 4.485 4.320 0.000 0.000 0.166 115 K C -1.049 175.559 176.600 0.014 0.000 1.858 115 K CA 0.062 56.358 56.287 0.014 0.000 1.287 115 K CB 0.368 32.876 32.500 0.012 0.000 1.944 115 K HN 0.195 nan 8.250 nan 0.000 0.583 116 D N 0.042 120.450 120.400 0.014 0.000 2.654 116 D HA 0.334 4.974 4.640 0.000 0.000 0.255 116 D C -0.920 175.388 176.300 0.014 0.000 1.101 116 D CA -0.461 53.547 54.000 0.013 0.000 1.116 116 D CB 2.132 42.939 40.800 0.011 0.000 1.348 116 D HN -0.072 nan 8.370 nan 0.000 0.609 117 S N -0.511 115.196 115.700 0.012 0.000 2.472 117 S HA 0.346 4.816 4.470 0.000 0.000 0.303 117 S C 0.936 175.542 174.600 0.009 0.000 1.099 117 S CA -0.640 57.567 58.200 0.011 0.000 1.077 117 S CB 1.745 64.951 63.200 0.011 0.000 1.031 117 S HN 0.484 nan 8.310 nan 0.000 0.487 118 S N 3.180 118.885 115.700 0.009 0.000 2.306 118 S HA 0.360 4.830 4.470 0.000 0.000 0.173 118 S C 0.323 174.923 174.600 0.000 0.000 1.105 118 S CA 0.129 58.333 58.200 0.007 0.000 1.383 118 S CB -0.352 62.855 63.200 0.011 0.000 0.808 118 S HN 0.631 nan 8.310 nan 0.000 0.424 119 T N 0.175 114.727 114.554 -0.003 0.000 2.932 119 T HA 0.512 4.862 4.350 0.000 0.000 0.318 119 T C 0.532 175.219 174.700 -0.022 0.000 1.265 119 T CA -0.275 61.815 62.100 -0.016 0.000 1.036 119 T CB 1.820 70.679 68.868 -0.016 0.000 1.209 119 T HN 0.314 nan 8.240 nan 0.000 0.484 120 S N 0.713 116.385 115.700 -0.046 0.000 2.345 120 S HA -0.077 4.394 4.470 0.000 0.000 0.220 120 S C 1.965 176.533 174.600 -0.053 0.000 1.031 120 S CA 1.258 59.425 58.200 -0.056 0.000 0.996 120 S CB -0.358 62.781 63.200 -0.101 0.000 0.882 120 S HN 0.538 nan 8.310 nan 0.000 0.445 121 L N 2.123 123.307 121.223 -0.065 0.000 2.191 121 L HA -0.051 4.289 4.340 0.000 0.000 0.212 121 L C 1.908 178.775 176.870 -0.005 0.000 1.103 121 L CA 2.159 56.977 54.840 -0.036 0.000 0.769 121 L CB -0.861 41.179 42.059 -0.032 0.000 0.908 121 L HN 0.306 nan 8.230 nan 0.000 0.438 122 D N -0.479 119.918 120.400 -0.004 0.000 2.144 122 D HA -0.159 4.481 4.640 0.000 0.000 0.199 122 D C 2.010 178.322 176.300 0.021 0.000 0.984 122 D CA 1.330 55.337 54.000 0.012 0.000 0.834 122 D CB 0.161 40.967 40.800 0.010 0.000 0.955 122 D HN 0.448 nan 8.370 nan 0.000 0.465 123 A N -0.290 122.539 122.820 0.014 0.000 2.072 123 A HA 0.104 4.424 4.320 0.000 0.000 0.216 123 A C 2.374 179.976 177.584 0.031 0.000 1.156 123 A CA 0.232 52.283 52.037 0.024 0.000 0.701 123 A CB -0.379 18.627 19.000 0.011 0.000 0.816 123 A HN 0.313 nan 8.150 nan 0.000 0.458 124 I N 0.428 121.010 120.570 0.020 0.000 2.439 124 I HA -0.179 3.991 4.170 0.000 0.000 0.251 124 I C 2.381 178.554 176.117 0.094 0.000 1.139 124 I CA 1.424 62.751 61.300 0.046 0.000 1.438 124 I CB -0.232 37.781 38.000 0.021 0.000 1.085 124 I HN 0.313 nan 8.210 nan 0.000 0.427 125 V N -1.807 118.142 119.914 0.058 0.000 2.488 125 V HA -0.067 4.053 4.120 0.000 0.000 0.246 125 V C 2.082 178.209 176.094 0.055 0.000 1.046 125 V CA 1.252 63.581 62.300 0.048 0.000 1.053 125 V CB -0.688 31.156 31.823 0.035 0.000 0.679 125 V HN 0.173 nan 8.190 nan 0.000 0.458 126 E N 0.078 120.317 120.200 0.065 0.000 2.472 126 E HA 0.012 4.362 4.350 0.000 0.000 0.200 126 E C 1.448 178.071 176.600 0.038 0.000 1.046 126 E CA 0.902 57.348 56.400 0.076 0.000 0.871 126 E CB -0.298 29.445 29.700 0.073 0.000 0.806 126 E HN 0.800 nan 8.360 nan 0.000 0.533 127 F N -0.504 119.331 119.950 -0.191 0.000 2.315 127 F HA 0.150 4.677 4.527 0.000 0.000 0.284 127 F C 1.509 177.198 175.800 -0.186 0.000 1.049 127 F CA 0.524 58.257 58.000 -0.447 0.000 1.323 127 F CB -0.231 38.501 39.000 -0.446 0.000 1.113 127 F HN -0.077 nan 8.300 nan 0.000 0.544 128 L N 1.316 122.417 121.223 -0.204 0.000 2.127 128 L HA -0.272 4.068 4.340 0.000 0.000 0.211 128 L C 1.967 178.727 176.870 -0.183 0.000 1.089 128 L CA 1.973 56.660 54.840 -0.255 0.000 0.757 128 L CB -1.095 40.922 42.059 -0.071 0.000 0.899 128 L HN 0.466 nan 8.230 nan 0.000 0.434 129 N N -1.709 116.958 118.700 -0.055 0.000 2.459 129 N HA -0.222 4.518 4.740 0.000 0.000 0.181 129 N C 1.540 177.009 175.510 -0.068 0.000 1.046 129 N CA 0.762 53.799 53.050 -0.022 0.000 0.904 129 N CB -0.167 38.358 38.487 0.063 0.000 0.964 129 N HN 0.263 nan 8.380 nan 0.000 0.444 130 Y N 0.204 120.327 120.300 -0.295 0.000 2.478 130 Y HA 0.197 4.747 4.550 0.000 0.000 0.261 130 Y C 0.232 175.640 175.900 -0.819 0.000 1.127 130 Y CA 0.049 57.897 58.100 -0.420 0.000 1.288 130 Y CB 0.321 38.628 38.460 -0.255 0.000 1.084 130 Y HN 0.182 nan 8.280 nan 0.000 0.530 131 H N 0.269 119.082 119.070 -0.428 0.000 2.854 131 H HA 0.285 4.841 4.556 0.000 0.000 0.275 131 H C -0.372 174.720 175.328 -0.394 0.000 1.198 131 H CA -0.233 55.501 56.048 -0.523 0.000 1.489 131 H CB 0.402 29.555 29.762 -1.014 0.000 1.519 131 H HN 0.258 nan 8.280 nan 0.000 0.503 132 N N 2.105 120.685 118.700 -0.200 0.000 2.346 132 N HA -0.064 4.676 4.740 0.000 0.000 0.225 132 N C 1.211 176.649 175.510 -0.120 0.000 1.144 132 N CA 0.147 53.110 53.050 -0.145 0.000 0.837 132 N CB 0.820 39.235 38.487 -0.121 0.000 1.069 132 N HN 0.662 nan 8.380 nan 0.000 0.487 133 E N 0.093 120.199 120.200 -0.158 0.000 2.399 133 E HA -0.013 4.337 4.350 0.000 0.000 0.205 133 E C 0.747 177.166 176.600 -0.302 0.000 0.906 133 E CA 0.121 56.423 56.400 -0.163 0.000 0.998 133 E CB -0.373 29.255 29.700 -0.120 0.000 1.002 133 E HN 0.037 nan 8.360 nan 0.000 0.501 134 V N 0.884 120.574 119.914 -0.373 0.000 2.583 134 V HA 0.314 4.434 4.120 0.000 0.000 0.287 134 V C 0.074 176.133 176.094 -0.059 0.000 1.051 134 V CA -0.369 61.739 62.300 -0.320 0.000 1.010 134 V CB 1.413 33.122 31.823 -0.190 0.000 0.988 134 V HN -0.180 nan 8.190 nan 0.000 0.478 135 D N 3.040 123.483 120.400 0.073 0.000 3.032 135 D HA 0.296 4.936 4.640 0.000 0.000 0.280 135 D C 0.665 177.022 176.300 0.095 0.000 1.381 135 D CA 0.705 54.751 54.000 0.076 0.000 1.068 135 D CB -0.016 40.843 40.800 0.099 0.000 1.148 135 D HN 0.630 nan 8.370 nan 0.000 0.401 136 I N 2.203 122.860 120.570 0.145 0.000 2.379 136 I HA 0.120 4.290 4.170 0.000 0.000 0.290 136 I C -0.284 175.970 176.117 0.227 0.000 1.063 136 I CA -0.383 61.015 61.300 0.164 0.000 1.351 136 I CB 1.062 39.158 38.000 0.159 0.000 1.410 136 I HN -0.283 nan 8.210 nan 0.000 0.505 137 V N 5.888 125.915 119.914 0.190 0.000 2.364 137 V HA 0.390 4.510 4.120 0.000 0.000 0.272 137 V C 0.850 176.986 176.094 0.069 0.000 1.036 137 V CA -0.421 61.977 62.300 0.163 0.000 0.880 137 V CB 1.251 33.141 31.823 0.112 0.000 0.991 137 V HN 0.927 nan 8.190 nan 0.000 0.460 138 G N 4.047 112.838 108.800 -0.015 0.000 3.005 138 G HA2 0.134 4.094 3.960 0.000 0.000 0.342 138 G HA3 0.134 4.094 3.960 0.000 0.000 0.342 138 G C 0.081 174.724 174.900 -0.428 0.000 1.101 138 G CA -0.483 44.205 45.100 -0.686 0.000 1.225 138 G HN 0.653 nan 8.290 nan 0.000 0.462 139 N N 2.930 121.478 118.700 -0.254 0.000 2.416 139 N HA 0.111 4.851 4.740 0.000 0.000 0.265 139 N C -0.400 175.123 175.510 0.022 0.000 1.195 139 N CA 0.067 53.077 53.050 -0.067 0.000 0.943 139 N CB 0.541 39.053 38.487 0.042 0.000 1.115 139 N HN 0.234 nan 8.380 nan 0.000 0.481 140 I N 2.716 123.280 120.570 -0.009 0.000 2.378 140 I HA 0.183 4.353 4.170 0.000 0.000 0.291 140 I C 0.115 176.272 176.117 0.066 0.000 0.992 140 I CA -0.755 60.584 61.300 0.066 0.000 1.154 140 I CB 1.907 39.912 38.000 0.009 0.000 1.315 140 I HN 0.283 nan 8.210 nan 0.000 0.448 141 Q N 3.980 123.844 119.800 0.106 0.000 2.256 141 Q HA 0.410 4.750 4.340 0.000 0.000 0.254 141 Q C 0.728 176.762 176.000 0.058 0.000 0.916 141 Q CA -0.438 55.413 55.803 0.081 0.000 0.932 141 Q CB 2.034 30.835 28.738 0.106 0.000 1.207 141 Q HN 0.866 nan 8.270 nan 0.000 0.426 142 A N 1.969 124.814 122.820 0.042 0.000 2.209 142 A HA -0.083 4.237 4.320 0.000 0.000 0.212 142 A C 1.571 179.179 177.584 0.040 0.000 1.158 142 A CA 1.131 53.194 52.037 0.043 0.000 0.742 142 A CB -0.298 18.724 19.000 0.037 0.000 0.790 142 A HN 0.795 nan 8.150 nan 0.000 0.472 143 T N -2.885 111.689 114.554 0.033 0.000 3.219 143 T HA 0.214 4.564 4.350 0.000 0.000 0.249 143 T C 0.420 175.105 174.700 -0.025 0.000 1.099 143 T CA 0.596 62.701 62.100 0.008 0.000 0.988 143 T CB -0.129 68.752 68.868 0.023 0.000 0.999 143 T HN 0.121 nan 8.240 nan 0.000 0.550 144 S N 2.876 118.568 115.700 -0.013 0.000 2.300 144 S HA 0.295 4.766 4.470 0.000 0.000 0.172 144 S C -1.873 172.716 174.600 -0.019 0.000 1.484 144 S CA -0.905 57.281 58.200 -0.024 0.000 1.265 144 S CB 1.300 64.500 63.200 0.000 0.000 1.313 144 S HN 0.299 nan 8.310 nan 0.000 0.387 145 P HA -0.003 nan 4.420 nan 0.000 0.229 145 P C 0.445 177.655 177.300 -0.150 0.000 1.150 145 P CA 0.646 63.670 63.100 -0.126 0.000 0.765 145 P CB -0.255 31.190 31.700 -0.424 0.000 0.783 146 C N 0.131 119.373 119.300 -0.096 0.000 2.524 146 C HA 0.255 4.715 4.460 0.000 0.000 0.301 146 C C 1.340 176.353 174.990 0.038 0.000 1.296 146 C CA -0.596 58.409 59.018 -0.020 0.000 1.683 146 C CB -2.254 25.548 27.740 0.103 0.000 1.764 146 C HN 0.223 nan 8.230 nan 0.000 0.597 147 L N 1.349 122.622 121.223 0.085 0.000 2.426 147 L HA 0.181 4.521 4.340 0.000 0.000 0.271 147 L C -0.259 176.710 176.870 0.165 0.000 1.169 147 L CA 0.629 55.559 54.840 0.150 0.000 0.836 147 L CB 0.418 42.585 42.059 0.181 0.000 1.112 147 L HN 0.386 nan 8.230 nan 0.000 0.465 148 H N 3.736 122.719 119.070 -0.145 0.000 2.572 148 H HA 0.284 4.840 4.556 0.000 0.000 0.359 148 H C -1.734 173.457 175.328 -0.227 0.000 1.134 148 H CA -1.938 53.958 56.048 -0.254 0.000 1.187 148 H CB 1.339 30.952 29.762 -0.249 0.000 1.597 148 H HN 0.324 nan 8.280 nan 0.000 0.524 149 P HA -0.192 nan 4.420 nan 0.000 0.218 149 P C 0.904 178.150 177.300 -0.089 0.000 1.146 149 P CA 1.445 64.430 63.100 -0.192 0.000 0.813 149 P CB 0.198 31.711 31.700 -0.312 0.000 0.778 150 T N 0.161 114.677 114.554 -0.063 0.000 2.720 150 T HA -0.143 4.207 4.350 0.000 0.000 0.268 150 T C 1.363 176.068 174.700 0.008 0.000 1.037 150 T CA 1.934 64.029 62.100 -0.008 0.000 1.144 150 T CB -0.824 68.070 68.868 0.043 0.000 0.864 150 T HN 0.161 nan 8.240 nan 0.000 0.444 151 D N 0.829 121.279 120.400 0.082 0.000 2.178 151 D HA 0.053 4.693 4.640 0.000 0.000 0.202 151 D C 2.072 178.248 176.300 -0.207 0.000 0.974 151 D CA 0.494 54.564 54.000 0.116 0.000 0.841 151 D CB -0.368 40.718 40.800 0.476 0.000 0.953 151 D HN 0.299 nan 8.370 nan 0.000 0.478 152 L N 0.379 121.517 121.223 -0.142 0.000 2.141 152 L HA -0.162 4.178 4.340 0.000 0.000 0.209 152 L C 2.324 178.995 176.870 -0.332 0.000 1.094 152 L CA 1.042 55.743 54.840 -0.231 0.000 0.763 152 L CB -0.224 41.870 42.059 0.058 0.000 0.908 152 L HN 0.042 nan 8.230 nan 0.000 0.437 153 Q N -0.229 119.433 119.800 -0.231 0.000 2.123 153 Q HA -0.173 4.167 4.340 0.000 0.000 0.199 153 Q C 2.079 177.912 176.000 -0.279 0.000 0.966 153 Q CA 1.094 56.758 55.803 -0.231 0.000 0.845 153 Q CB 0.022 28.681 28.738 -0.133 0.000 0.907 153 Q HN 0.428 nan 8.270 nan 0.000 0.439 154 K N 0.082 120.307 120.400 -0.291 0.000 2.217 154 K HA -0.048 4.272 4.320 0.000 0.000 0.202 154 K C 1.957 178.290 176.600 -0.446 0.000 1.051 154 K CA 0.789 56.902 56.287 -0.289 0.000 0.952 154 K CB 0.182 32.567 32.500 -0.191 0.000 0.736 154 K HN -0.012 nan 8.250 nan 0.000 0.453 155 V N 1.050 120.553 119.914 -0.686 0.000 2.488 155 V HA -0.157 3.963 4.120 0.000 0.000 0.246 155 V C 2.227 177.891 176.094 -0.716 0.000 1.046 155 V CA 1.818 63.639 62.300 -0.799 0.000 1.053 155 V CB -0.355 30.785 31.823 -1.138 0.000 0.679 155 V HN 0.311 nan 8.190 nan 0.000 0.458 156 A N -0.135 122.274 122.820 -0.685 0.000 1.933 156 A HA -0.266 4.054 4.320 0.000 0.000 0.218 156 A C 2.261 179.648 177.584 -0.328 0.000 1.175 156 A CA 1.991 53.706 52.037 -0.538 0.000 0.628 156 A CB -0.423 18.287 19.000 -0.482 0.000 0.814 156 A HN 0.634 nan 8.150 nan 0.000 0.444 157 E N -0.649 119.386 120.200 -0.276 0.000 2.152 157 E HA -0.125 4.226 4.350 0.000 0.000 0.192 157 E C 1.965 178.490 176.600 -0.126 0.000 0.983 157 E CA 0.949 57.246 56.400 -0.172 0.000 0.818 157 E CB -0.199 29.417 29.700 -0.141 0.000 0.758 157 E HN 0.649 nan 8.360 nan 0.000 0.467 158 M N 0.180 119.697 119.600 -0.138 0.000 2.213 158 M HA -0.145 4.335 4.480 0.000 0.000 0.263 158 M C 2.023 178.370 176.300 0.077 0.000 1.062 158 M CA 1.302 56.604 55.300 0.003 0.000 1.105 158 M CB -0.088 32.500 32.600 -0.020 0.000 1.385 158 M HN 0.222 nan 8.290 nan 0.000 0.417 159 I N -1.213 119.337 120.570 -0.033 0.000 2.480 159 I HA -0.137 4.033 4.170 0.000 0.000 0.251 159 I C 1.806 177.900 176.117 -0.039 0.000 1.124 159 I CA 0.736 62.033 61.300 -0.004 0.000 1.444 159 I CB -0.085 37.880 38.000 -0.059 0.000 1.098 159 I HN 0.091 nan 8.210 nan 0.000 0.428 160 R N 0.497 120.952 120.500 -0.074 0.000 2.702 160 R HA 0.083 4.423 4.340 0.000 0.000 0.314 160 R C 0.596 176.856 176.300 -0.066 0.000 1.152 160 R CA 0.394 56.455 56.100 -0.066 0.000 1.097 160 R CB -0.181 30.073 30.300 -0.077 0.000 1.343 160 R HN 0.150 nan 8.270 nan 0.000 0.575 161 E N -1.454 118.704 120.200 -0.070 0.000 2.439 161 E HA 0.080 4.431 4.350 0.000 0.000 0.185 161 E C 0.088 176.632 176.600 -0.092 0.000 0.959 161 E CA 0.378 56.736 56.400 -0.070 0.000 1.481 161 E CB 0.352 30.015 29.700 -0.062 0.000 2.277 161 E HN 0.333 nan 8.360 nan 0.000 0.950 162 E N -0.419 119.705 120.200 -0.127 0.000 2.641 162 E HA 0.271 4.621 4.350 0.000 0.000 0.224 162 E C 0.230 176.611 176.600 -0.366 0.000 0.951 162 E CA 0.204 56.456 56.400 -0.247 0.000 1.102 162 E CB 1.441 30.973 29.700 -0.280 0.000 1.091 162 E HN 0.208 nan 8.360 nan 0.000 0.507 163 G N 2.226 110.899 108.800 -0.211 0.000 2.333 163 G HA2 -0.290 3.670 3.960 0.000 0.000 0.296 163 G HA3 -0.290 3.670 3.960 0.000 0.000 0.296 163 G C -0.611 174.192 174.900 -0.162 0.000 1.059 163 G CA 0.165 45.174 45.100 -0.151 0.000 1.050 163 G HN 0.151 nan 8.290 nan 0.000 0.508 164 Y N 0.061 120.357 120.300 -0.008 0.000 2.308 164 Y HA 0.330 4.880 4.550 0.000 0.000 0.329 164 Y C 1.480 177.417 175.900 0.062 0.000 1.111 164 Y CA -0.898 57.210 58.100 0.012 0.000 1.179 164 Y CB 1.142 39.586 38.460 -0.027 0.000 1.201 164 Y HN 0.233 nan 8.280 nan 0.000 0.483 165 D N 0.584 121.168 120.400 0.308 0.000 2.194 165 D HA -0.043 4.598 4.640 0.000 0.000 0.204 165 D C 0.007 176.452 176.300 0.243 0.000 0.964 165 D CA 1.034 55.199 54.000 0.276 0.000 0.846 165 D CB 0.380 41.382 40.800 0.337 0.000 0.962 165 D HN 0.405 nan 8.370 nan 0.000 0.490 166 S N -0.203 115.650 115.700 0.255 0.000 2.562 166 S HA 0.498 4.968 4.470 0.000 0.000 0.274 166 S C -1.090 173.618 174.600 0.180 0.000 1.160 166 S CA -0.829 57.530 58.200 0.265 0.000 0.933 166 S CB 1.926 65.316 63.200 0.316 0.000 1.100 166 S HN -0.169 nan 8.310 nan 0.000 0.468 167 V N 3.811 123.852 119.914 0.211 0.000 2.638 167 V HA 0.816 4.936 4.120 0.000 0.000 0.306 167 V C -0.923 175.362 176.094 0.317 0.000 1.052 167 V CA -0.764 61.540 62.300 0.007 0.000 0.885 167 V CB 1.142 32.873 31.823 -0.154 0.000 0.999 167 V HN 0.985 nan 8.190 nan 0.000 0.424 168 F N 1.052 121.173 119.950 0.285 0.000 2.599 168 F HA 0.836 5.363 4.527 0.000 0.000 0.311 168 F C 0.250 176.096 175.800 0.077 0.000 1.076 168 F CA -1.213 56.926 58.000 0.233 0.000 0.937 168 F CB 1.412 40.491 39.000 0.132 0.000 1.282 168 F HN 0.451 nan 8.300 nan 0.000 0.460 169 S N 1.338 116.913 115.700 -0.207 0.000 2.533 169 S HA 0.570 5.041 4.470 0.000 0.000 0.282 169 S C -0.606 173.911 174.600 -0.139 0.000 1.304 169 S CA -0.536 57.373 58.200 -0.486 0.000 1.063 169 S CB 1.112 63.549 63.200 -1.271 0.000 0.881 169 S HN 0.834 nan 8.310 nan 0.000 0.493 170 V N 3.017 122.872 119.914 -0.097 0.000 3.040 170 V HA 0.720 4.840 4.120 0.000 0.000 0.312 170 V C -0.936 175.075 176.094 -0.139 0.000 1.115 170 V CA -0.663 61.593 62.300 -0.074 0.000 0.998 170 V CB 2.439 34.197 31.823 -0.109 0.000 1.042 170 V HN 0.908 nan 8.190 nan 0.000 0.433 171 V N 4.071 123.925 119.914 -0.101 0.000 2.709 171 V HA 0.568 4.688 4.120 0.000 0.000 0.308 171 V C -0.254 175.808 176.094 -0.053 0.000 1.062 171 V CA -0.832 61.406 62.300 -0.103 0.000 0.901 171 V CB 2.009 33.775 31.823 -0.095 0.000 1.003 171 V HN 0.847 nan 8.190 nan 0.000 0.425 172 R N 3.802 124.245 120.500 -0.095 0.000 2.297 172 R HA 0.646 4.986 4.340 0.000 0.000 0.308 172 R C -0.645 175.651 176.300 -0.007 0.000 1.029 172 R CA -0.457 55.601 56.100 -0.069 0.000 0.929 172 R CB 0.763 30.996 30.300 -0.112 0.000 1.046 172 R HN 0.730 nan 8.270 nan 0.000 0.461 173 R N 2.395 122.939 120.500 0.074 0.000 2.744 173 R HA 0.265 4.605 4.340 0.000 0.000 0.279 173 R C -1.176 175.146 176.300 0.037 0.000 0.977 173 R CA -1.018 55.125 56.100 0.072 0.000 0.906 173 R CB 1.784 32.047 30.300 -0.062 0.000 1.197 173 R HN 0.608 nan 8.270 nan 0.000 0.463 174 H N 1.988 120.917 119.070 -0.235 0.000 2.410 174 H HA 0.153 4.709 4.556 0.000 0.000 0.232 174 H C -0.684 174.639 175.328 -0.008 0.000 1.535 174 H CA -0.487 55.404 56.048 -0.263 0.000 1.310 174 H CB 0.527 30.097 29.762 -0.319 0.000 1.518 174 H HN 0.342 nan 8.280 nan 0.000 0.545 175 Q N 0.768 120.675 119.800 0.179 0.000 2.330 175 Q HA 0.407 4.747 4.340 0.000 0.000 0.269 175 Q C -1.093 174.999 176.000 0.153 0.000 1.022 175 Q CA -1.050 54.782 55.803 0.048 0.000 0.796 175 Q CB 1.876 30.645 28.738 0.052 0.000 1.271 175 Q HN 0.072 nan 8.270 nan 0.000 0.450 176 F N 1.392 121.504 119.950 0.271 0.000 2.484 176 F HA 0.321 4.848 4.527 0.000 0.000 0.360 176 F C 0.737 176.668 175.800 0.218 0.000 1.101 176 F CA -0.493 57.605 58.000 0.162 0.000 1.251 176 F CB 0.608 39.710 39.000 0.169 0.000 1.132 176 F HN 0.513 nan 8.300 nan 0.000 0.570 177 R N 2.442 123.113 120.500 0.284 0.000 2.460 177 R HA 0.512 4.853 4.340 0.000 0.000 0.303 177 R C -1.956 174.356 176.300 0.021 0.000 0.968 177 R CA -0.506 55.716 56.100 0.203 0.000 0.889 177 R CB 0.841 31.219 30.300 0.130 0.000 1.123 177 R HN 0.660 nan 8.270 nan 0.000 0.455 178 W N 2.494 123.833 121.300 0.065 0.000 2.883 178 W HA 0.284 4.944 4.660 0.000 0.000 0.335 178 W C -0.182 176.353 176.519 0.027 0.000 1.083 178 W CA -0.572 56.793 57.345 0.032 0.000 1.233 178 W CB 2.009 31.485 29.460 0.026 0.000 1.412 178 W HN 0.630 nan 8.180 nan 0.000 0.490 179 S N 1.085 116.894 115.700 0.183 0.000 2.563 179 S HA 0.069 4.539 4.470 0.000 0.000 0.284 179 S C 0.075 174.761 174.600 0.144 0.000 1.331 179 S CA -0.350 57.924 58.200 0.123 0.000 1.047 179 S CB 1.224 64.468 63.200 0.073 0.000 0.859 179 S HN 0.568 nan 8.310 nan 0.000 0.514 180 E N 1.644 121.904 120.200 0.100 0.000 2.314 180 E HA 0.596 4.946 4.350 0.000 0.000 0.262 180 E C -0.724 175.912 176.600 0.061 0.000 1.093 180 E CA -0.765 55.683 56.400 0.080 0.000 0.908 180 E CB 0.638 30.375 29.700 0.063 0.000 1.091 180 E HN 0.741 nan 8.360 nan 0.000 0.425 181 I N 1.649 122.248 120.570 0.047 0.000 2.865 181 I HA 0.261 4.431 4.170 0.000 0.000 0.302 181 I C -0.455 175.678 176.117 0.026 0.000 1.140 181 I CA -0.978 60.344 61.300 0.036 0.000 1.021 181 I CB 2.133 40.155 38.000 0.036 0.000 1.233 181 I HN 0.519 nan 8.210 nan 0.000 0.427 182 Q N 1.842 121.655 119.800 0.022 0.000 2.385 182 Q HA 0.327 4.668 4.340 0.000 0.000 0.262 182 Q C 0.602 176.610 176.000 0.014 0.000 1.050 182 Q CA -0.511 55.302 55.803 0.017 0.000 0.903 182 Q CB 1.413 30.160 28.738 0.015 0.000 1.325 182 Q HN 0.372 nan 8.270 nan 0.000 0.485 183 K N 0.264 120.670 120.400 0.011 0.000 2.189 183 K HA -0.089 4.231 4.320 0.000 0.000 0.207 183 K C 0.244 176.850 176.600 0.009 0.000 1.046 183 K CA 1.413 57.705 56.287 0.008 0.000 0.928 183 K CB -1.152 31.352 32.500 0.007 0.000 0.720 183 K HN 0.705 nan 8.250 nan 0.000 0.458 184 G N -0.493 108.313 108.800 0.010 0.000 2.614 184 G HA2 -0.104 3.856 3.960 0.000 0.000 0.229 184 G HA3 -0.104 3.856 3.960 0.000 0.000 0.229 184 G C 0.914 175.820 174.900 0.010 0.000 1.232 184 G CA 0.157 45.263 45.100 0.010 0.000 0.857 184 G HN 0.088 nan 8.290 nan 0.000 0.560 185 V N 1.661 121.580 119.914 0.009 0.000 2.913 185 V HA -0.068 4.052 4.120 0.000 0.000 0.260 185 V C 2.395 178.495 176.094 0.011 0.000 1.098 185 V CA 1.543 63.848 62.300 0.008 0.000 1.121 185 V CB -0.530 31.297 31.823 0.007 0.000 0.714 185 V HN 0.584 nan 8.190 nan 0.000 0.487 186 R N 1.467 121.974 120.500 0.012 0.000 4.739 186 R HA 0.011 4.351 4.340 0.000 0.000 0.203 186 R C 0.997 177.309 176.300 0.020 0.000 2.125 186 R CA 0.149 56.258 56.100 0.015 0.000 1.743 186 R CB -0.989 29.320 30.300 0.015 0.000 1.271 186 R HN 0.352 nan 8.270 nan 0.000 0.746 187 E N 0.444 120.655 120.200 0.018 0.000 2.352 187 E HA -0.025 4.325 4.350 0.000 0.000 0.197 187 E C -0.321 176.296 176.600 0.028 0.000 1.224 187 E CA 0.209 56.621 56.400 0.021 0.000 1.118 187 E CB -0.266 29.442 29.700 0.013 0.000 1.198 187 E HN 0.242 nan 8.360 nan 0.000 0.454 188 V N -1.526 118.410 119.914 0.037 0.000 2.398 188 V HA 0.399 4.519 4.120 0.000 0.000 0.286 188 V C 0.324 176.468 176.094 0.083 0.000 1.026 188 V CA -0.905 61.428 62.300 0.054 0.000 0.868 188 V CB 1.603 33.453 31.823 0.046 0.000 0.982 188 V HN -0.135 nan 8.190 nan 0.000 0.443 189 T N 5.074 119.704 114.554 0.126 0.000 2.817 189 T HA 0.465 4.815 4.350 0.000 0.000 0.293 189 T C -0.222 174.653 174.700 0.291 0.000 0.964 189 T CA -0.193 62.036 62.100 0.215 0.000 1.085 189 T CB 0.637 69.658 68.868 0.255 0.000 0.921 189 T HN 0.909 nan 8.240 nan 0.000 0.502 190 E N 3.724 124.041 120.200 0.195 0.000 2.212 190 E HA 0.324 4.674 4.350 0.000 0.000 0.268 190 E C -2.585 173.889 176.600 -0.210 0.000 0.902 190 E CA -2.609 53.804 56.400 0.023 0.000 0.779 190 E CB 1.607 31.291 29.700 -0.026 0.000 1.172 190 E HN 0.323 nan 8.360 nan 0.000 0.409 191 P HA 0.047 nan 4.420 nan 0.000 0.274 191 P C 0.278 177.234 177.300 -0.572 0.000 1.291 191 P CA 0.144 62.539 63.100 -1.175 0.000 0.815 191 P CB 0.512 31.413 31.700 -1.330 0.000 0.897 192 L N 2.896 123.873 121.223 -0.409 0.000 2.395 192 L HA 0.015 4.355 4.340 0.000 0.000 0.218 192 L C 1.240 178.005 176.870 -0.175 0.000 1.130 192 L CA 1.001 55.717 54.840 -0.207 0.000 0.826 192 L CB -0.801 41.201 42.059 -0.095 0.000 0.941 192 L HN 0.484 nan 8.230 nan 0.000 0.451 193 N N -0.075 118.488 118.700 -0.229 0.000 2.595 193 N HA 0.411 5.151 4.740 0.000 0.000 0.291 193 N C -0.467 174.873 175.510 -0.283 0.000 1.706 193 N CA -0.452 52.498 53.050 -0.166 0.000 0.867 193 N CB 0.578 39.052 38.487 -0.021 0.000 1.414 193 N HN 0.184 nan 8.380 nan 0.000 0.492 194 L N -3.064 117.930 121.223 -0.380 0.000 3.020 194 L HA 0.562 4.902 4.340 0.000 0.000 0.273 194 L C -2.290 174.330 176.870 -0.417 0.000 1.018 194 L CA -1.059 53.503 54.840 -0.464 0.000 0.950 194 L CB 1.611 43.246 42.059 -0.705 0.000 1.510 194 L HN -0.002 nan 8.230 nan 0.000 0.404 195 N N 1.771 120.255 118.700 -0.360 0.000 2.511 195 N HA 0.431 5.171 4.740 0.000 0.000 0.249 195 N C -2.180 173.185 175.510 -0.242 0.000 0.971 195 N CA -2.083 50.810 53.050 -0.260 0.000 0.938 195 N CB 1.952 40.329 38.487 -0.184 0.000 1.131 195 N HN 0.607 nan 8.380 nan 0.000 0.505 196 P HA -0.005 nan 4.420 nan 0.000 0.250 196 P C 0.224 177.498 177.300 -0.044 0.000 1.239 196 P CA 0.460 63.526 63.100 -0.056 0.000 0.756 196 P CB 0.151 31.924 31.700 0.123 0.000 1.013 197 A N -0.742 122.032 122.820 -0.077 0.000 2.508 197 A HA 0.220 4.540 4.320 0.000 0.000 0.250 197 A C 0.915 178.461 177.584 -0.064 0.000 1.208 197 A CA -0.082 51.923 52.037 -0.053 0.000 0.960 197 A CB 0.212 19.186 19.000 -0.044 0.000 1.099 197 A HN 0.072 nan 8.150 nan 0.000 0.542 198 K N 0.976 121.318 120.400 -0.096 0.000 3.218 198 K HA 0.158 4.478 4.320 0.000 0.000 0.187 198 K C -1.174 175.342 176.600 -0.140 0.000 1.186 198 K CA -0.321 55.911 56.287 -0.091 0.000 0.827 198 K CB 0.237 32.691 32.500 -0.078 0.000 1.083 198 K HN 0.358 nan 8.250 nan 0.000 0.583 199 R N 2.696 123.105 120.500 -0.152 0.000 2.402 199 R HA 0.093 4.433 4.340 0.000 0.000 0.331 199 R C -1.763 174.487 176.300 -0.083 0.000 1.040 199 R CA -1.018 54.943 56.100 -0.232 0.000 0.980 199 R CB -0.070 30.118 30.300 -0.187 0.000 0.967 199 R HN 0.330 nan 8.270 nan 0.000 0.440 200 P HA 0.058 nan 4.420 nan 0.000 0.274 200 P C -0.403 177.061 177.300 0.274 0.000 1.264 200 P CA -0.118 63.029 63.100 0.079 0.000 0.795 200 P CB 0.913 32.595 31.700 -0.030 0.000 1.064 201 R N -0.970 119.721 120.500 0.319 0.000 3.029 201 R HA 0.379 4.719 4.340 0.000 0.000 0.239 201 R C 1.585 178.151 176.300 0.443 0.000 1.351 201 R CA -0.973 55.323 56.100 0.327 0.000 1.052 201 R CB 0.684 31.099 30.300 0.192 0.000 1.354 201 R HN 0.344 nan 8.270 nan 0.000 0.499 202 R N 0.918 121.577 120.500 0.264 0.000 2.152 202 R HA -0.127 4.214 4.340 0.000 0.000 0.232 202 R C 1.332 177.706 176.300 0.122 0.000 1.117 202 R CA 1.629 57.810 56.100 0.134 0.000 0.981 202 R CB 0.206 30.450 30.300 -0.093 0.000 0.870 202 R HN 0.487 nan 8.270 nan 0.000 0.451 203 Q N -1.066 118.817 119.800 0.139 0.000 2.201 203 Q HA 0.061 4.401 4.340 0.000 0.000 0.217 203 Q C -0.542 175.553 176.000 0.158 0.000 0.860 203 Q CA 0.100 55.967 55.803 0.107 0.000 0.984 203 Q CB 0.850 29.626 28.738 0.063 0.000 1.095 203 Q HN 0.134 nan 8.270 nan 0.000 0.477 204 D N 0.253 120.817 120.400 0.273 0.000 2.502 204 D HA 0.092 4.732 4.640 0.000 0.000 0.232 204 D C -0.394 176.138 176.300 0.387 0.000 1.137 204 D CA 0.289 54.456 54.000 0.277 0.000 0.827 204 D CB 0.620 41.569 40.800 0.249 0.000 1.141 204 D HN 0.449 nan 8.370 nan 0.000 0.517 205 W N 0.848 122.203 121.300 0.092 0.000 3.425 205 W HA 0.352 5.012 4.660 0.000 0.000 0.318 205 W C -0.290 176.196 176.519 -0.054 0.000 1.201 205 W CA -0.715 56.643 57.345 0.022 0.000 1.212 205 W CB 0.476 29.946 29.460 0.017 0.000 1.355 205 W HN -0.375 nan 8.180 nan 0.000 0.515 206 D N 1.693 121.987 120.400 -0.175 0.000 2.239 206 D HA 0.061 4.701 4.640 0.000 0.000 0.202 206 D C 1.719 177.417 176.300 -1.004 0.000 0.993 206 D CA 3.157 56.936 54.000 -0.368 0.000 0.874 206 D CB -0.091 40.598 40.800 -0.185 0.000 0.922 206 D HN 0.894 nan 8.370 nan 0.000 0.464 207 G N -0.046 107.743 108.800 -1.684 0.000 2.484 207 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 207 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 207 G C -0.721 173.607 174.900 -0.954 0.000 1.250 207 G CA -0.161 43.493 45.100 -2.410 0.000 0.926 207 G HN 0.269 nan 8.290 nan 0.000 0.581 208 E N -0.997 118.856 120.200 -0.579 0.000 2.413 208 E HA 0.616 4.966 4.350 0.000 0.000 0.277 208 E C -1.038 175.358 176.600 -0.341 0.000 0.958 208 E CA -0.933 55.250 56.400 -0.361 0.000 0.779 208 E CB 2.231 31.742 29.700 -0.315 0.000 1.278 208 E HN 0.490 nan 8.360 nan 0.000 0.456 209 L N 2.204 123.169 121.223 -0.430 0.000 2.296 209 L HA 0.485 4.825 4.340 0.000 0.000 0.286 209 L C -1.248 175.391 176.870 -0.386 0.000 1.023 209 L CA -0.731 53.901 54.840 -0.347 0.000 0.812 209 L CB 0.332 42.116 42.059 -0.458 0.000 1.223 209 L HN 0.438 nan 8.230 nan 0.000 0.421 210 Y N 0.522 120.740 120.300 -0.136 0.000 2.468 210 Y HA 0.320 4.870 4.550 0.000 0.000 0.342 210 Y C 0.263 176.122 175.900 -0.067 0.000 1.021 210 Y CA -1.329 56.722 58.100 -0.081 0.000 1.079 210 Y CB 1.389 39.807 38.460 -0.070 0.000 1.226 210 Y HN 0.539 nan 8.280 nan 0.000 0.460 211 E N 1.206 121.478 120.200 0.120 0.000 2.383 211 E HA 0.103 4.453 4.350 0.000 0.000 0.264 211 E C -0.166 176.449 176.600 0.025 0.000 1.050 211 E CA -0.345 56.098 56.400 0.071 0.000 0.896 211 E CB 0.675 30.414 29.700 0.064 0.000 0.982 211 E HN 0.882 nan 8.360 nan 0.000 0.424 212 N N 1.993 120.658 118.700 -0.059 0.000 2.205 212 N HA 0.095 4.835 4.740 0.000 0.000 0.201 212 N C 1.040 176.503 175.510 -0.079 0.000 1.128 212 N CA 0.059 53.062 53.050 -0.078 0.000 0.867 212 N CB 0.630 39.048 38.487 -0.115 0.000 0.996 212 N HN 0.784 nan 8.380 nan 0.000 0.503 213 G N 0.633 109.373 108.800 -0.099 0.000 2.225 213 G HA2 -0.368 3.592 3.960 0.000 0.000 0.254 213 G HA3 -0.368 3.592 3.960 0.000 0.000 0.254 213 G C 0.986 175.829 174.900 -0.095 0.000 0.988 213 G CA 0.487 45.572 45.100 -0.025 0.000 0.625 213 G HN 0.337 nan 8.290 nan 0.000 0.527 214 S N -0.037 115.539 115.700 -0.205 0.000 2.392 214 S HA 0.172 4.642 4.470 0.000 0.000 0.225 214 S C 0.804 175.373 174.600 -0.051 0.000 1.041 214 S CA 2.135 60.238 58.200 -0.162 0.000 1.100 214 S CB -0.287 62.721 63.200 -0.319 0.000 1.029 214 S HN 1.489 nan 8.310 nan 0.000 0.424 215 F N -2.165 117.701 119.950 -0.139 0.000 2.645 215 F HA 0.718 5.245 4.527 0.000 0.000 0.310 215 F C -1.793 173.841 175.800 -0.276 0.000 1.102 215 F CA -2.025 55.907 58.000 -0.113 0.000 0.952 215 F CB 0.908 39.937 39.000 0.049 0.000 1.326 215 F HN -0.065 nan 8.300 nan 0.000 0.456 216 Y N 1.487 122.003 120.300 0.359 0.000 2.333 216 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 216 Y C -1.446 174.543 175.900 0.148 0.000 1.033 216 Y CA -0.955 57.343 58.100 0.331 0.000 1.224 216 Y CB 1.514 40.082 38.460 0.181 0.000 1.120 216 Y HN 0.540 nan 8.280 nan 0.000 0.457 217 F N 2.532 122.717 119.950 0.391 0.000 2.408 217 F HA 0.783 5.310 4.527 0.000 0.000 0.344 217 F C 0.362 176.294 175.800 0.219 0.000 1.112 217 F CA -0.497 57.641 58.000 0.230 0.000 1.096 217 F CB 1.440 40.503 39.000 0.105 0.000 1.129 217 F HN 0.511 nan 8.300 nan 0.000 0.486 218 A N 3.652 126.653 122.820 0.301 0.000 2.574 218 A HA 0.605 4.925 4.320 0.000 0.000 0.297 218 A C -1.129 176.516 177.584 0.102 0.000 1.062 218 A CA -1.080 51.079 52.037 0.205 0.000 0.686 218 A CB 1.394 20.500 19.000 0.178 0.000 1.285 218 A HN 0.687 nan 8.150 nan 0.000 0.403 219 K N 0.674 121.062 120.400 -0.019 0.000 2.154 219 K HA 0.277 4.597 4.320 0.000 0.000 0.264 219 K C 1.301 177.735 176.600 -0.277 0.000 1.008 219 K CA -0.608 55.560 56.287 -0.197 0.000 0.937 219 K CB 1.246 33.495 32.500 -0.417 0.000 1.002 219 K HN 0.767 nan 8.250 nan 0.000 0.469 220 R N 1.700 122.086 120.500 -0.191 0.000 2.112 220 R HA -0.267 4.073 4.340 0.000 0.000 0.242 220 R C 2.101 178.349 176.300 -0.088 0.000 1.137 220 R CA 2.576 58.618 56.100 -0.096 0.000 0.944 220 R CB -0.484 29.794 30.300 -0.036 0.000 0.857 220 R HN 0.830 nan 8.270 nan 0.000 0.435 221 H N -0.562 118.534 119.070 0.042 0.000 2.457 221 H HA -0.082 4.474 4.556 0.000 0.000 0.297 221 H C 1.981 177.323 175.328 0.022 0.000 1.092 221 H CA 1.629 57.692 56.048 0.024 0.000 1.309 221 H CB -0.553 29.224 29.762 0.025 0.000 1.382 221 H HN 0.260 nan 8.280 nan 0.000 0.535 222 L N -0.054 121.204 121.223 0.059 0.000 2.007 222 L HA -0.040 4.300 4.340 0.000 0.000 0.205 222 L C 2.575 179.503 176.870 0.097 0.000 1.073 222 L CA 1.205 56.147 54.840 0.170 0.000 0.744 222 L CB -0.354 41.799 42.059 0.156 0.000 0.898 222 L HN 0.256 nan 8.230 nan 0.000 0.435 223 I N -0.218 120.385 120.570 0.054 0.000 2.194 223 I HA -0.312 3.858 4.170 0.000 0.000 0.246 223 I C 2.487 178.623 176.117 0.032 0.000 1.093 223 I CA 1.154 62.487 61.300 0.054 0.000 1.355 223 I CB -0.301 37.721 38.000 0.038 0.000 1.046 223 I HN 0.286 nan 8.210 nan 0.000 0.413 224 E N 1.146 121.357 120.200 0.019 0.000 2.033 224 E HA -0.216 4.134 4.350 0.000 0.000 0.199 224 E C 2.110 178.698 176.600 -0.020 0.000 1.011 224 E CA 1.630 58.034 56.400 0.007 0.000 0.815 224 E CB -0.207 29.504 29.700 0.019 0.000 0.755 224 E HN 0.357 nan 8.360 nan 0.000 0.451 225 M N -1.200 118.369 119.600 -0.052 0.000 2.706 225 M HA 0.016 4.496 4.480 0.000 0.000 0.251 225 M C 1.096 177.267 176.300 -0.215 0.000 1.070 225 M CA 1.063 56.265 55.300 -0.163 0.000 1.073 225 M CB 0.065 32.506 32.600 -0.266 0.000 1.449 225 M HN 0.390 nan 8.290 nan 0.000 0.531 226 G N -0.504 108.256 108.800 -0.067 0.000 2.176 226 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 226 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 226 G C -0.001 175.041 174.900 0.236 0.000 0.986 226 G CA -0.477 44.645 45.100 0.037 0.000 0.643 226 G HN 0.527 nan 8.290 nan 0.000 0.522 227 Y N -1.363 118.957 120.300 0.033 0.000 2.458 227 Y HA 0.694 5.244 4.550 0.000 0.000 0.322 227 Y C 1.329 177.245 175.900 0.027 0.000 1.259 227 Y CA -0.559 57.561 58.100 0.033 0.000 1.302 227 Y CB 1.553 40.051 38.460 0.063 0.000 1.314 227 Y HN 0.014 nan 8.280 nan 0.000 0.509 228 L N -0.527 120.801 121.223 0.174 0.000 2.953 228 L HA 0.201 4.541 4.340 0.000 0.000 0.258 228 L C -0.740 176.220 176.870 0.150 0.000 1.100 228 L CA 0.480 55.377 54.840 0.095 0.000 0.971 228 L CB 0.758 42.788 42.059 -0.048 0.000 1.474 228 L HN 0.663 nan 8.230 nan 0.000 0.540 229 Q N 0.020 119.892 119.800 0.121 0.000 2.891 229 Q HA 0.523 4.863 4.340 0.000 0.000 0.242 229 Q C -0.402 175.690 176.000 0.153 0.000 0.959 229 Q CA -0.226 55.689 55.803 0.186 0.000 0.707 229 Q CB 1.820 30.589 28.738 0.051 0.000 1.283 229 Q HN 0.237 nan 8.270 nan 0.000 0.480 230 G N -0.434 108.510 108.800 0.239 0.000 3.086 230 G HA2 0.796 4.756 3.960 0.000 0.000 0.282 230 G HA3 0.796 4.756 3.960 0.000 0.000 0.282 230 G C 0.166 175.226 174.900 0.266 0.000 1.343 230 G CA -0.105 45.145 45.100 0.250 0.000 0.895 230 G HN 0.640 nan 8.290 nan 0.000 0.557 231 G N -0.257 108.696 108.800 0.254 0.000 2.582 231 G HA2 -0.298 3.662 3.960 0.000 0.000 0.288 231 G HA3 -0.298 3.662 3.960 0.000 0.000 0.288 231 G C 0.541 175.561 174.900 0.201 0.000 1.247 231 G CA 0.659 45.888 45.100 0.216 0.000 0.972 231 G HN 0.938 nan 8.290 nan 0.000 0.557 232 K N 0.981 121.507 120.400 0.209 0.000 2.095 232 K HA 0.339 4.659 4.320 0.000 0.000 0.258 232 K C 0.861 177.675 176.600 0.358 0.000 1.120 232 K CA -0.047 56.385 56.287 0.242 0.000 1.026 232 K CB -0.482 32.123 32.500 0.176 0.000 1.256 232 K HN 0.370 nan 8.250 nan 0.000 0.360 233 M N 2.618 122.366 119.600 0.246 0.000 2.249 233 M HA 0.332 4.812 4.480 0.000 0.000 0.351 233 M C -0.374 175.871 176.300 -0.091 0.000 1.180 233 M CA -0.184 55.204 55.300 0.146 0.000 1.127 233 M CB 1.608 34.333 32.600 0.208 0.000 1.546 233 M HN 0.663 nan 8.290 nan 0.000 0.461 234 A N 3.044 125.612 122.820 -0.422 0.000 2.594 234 A HA 0.713 5.033 4.320 0.000 0.000 0.295 234 A C -1.758 175.303 177.584 -0.872 0.000 1.071 234 A CA -0.726 50.830 52.037 -0.802 0.000 0.685 234 A CB 1.171 19.222 19.000 -1.581 0.000 1.285 234 A HN 0.797 nan 8.150 nan 0.000 0.405 235 Y N -0.975 118.923 120.300 -0.669 0.000 2.602 235 Y HA 0.823 5.373 4.550 0.000 0.000 0.330 235 Y C -0.954 174.769 175.900 -0.296 0.000 1.114 235 Y CA -2.339 55.289 58.100 -0.787 0.000 1.182 235 Y CB 0.837 38.964 38.460 -0.556 0.000 1.305 235 Y HN 0.704 nan 8.280 nan 0.000 0.502 236 Y N 1.112 121.407 120.300 -0.009 0.000 2.327 236 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 236 Y C -0.676 175.271 175.900 0.079 0.000 0.999 236 Y CA -1.624 56.511 58.100 0.060 0.000 1.195 236 Y CB 1.390 39.927 38.460 0.129 0.000 1.132 236 Y HN 0.888 nan 8.280 nan 0.000 0.455 237 E N 6.971 126.991 120.200 -0.300 0.000 2.166 237 E HA 0.236 4.586 4.350 0.000 0.000 0.279 237 E C -0.790 175.489 176.600 -0.534 0.000 1.095 237 E CA -0.112 56.088 56.400 -0.333 0.000 0.888 237 E CB 0.482 30.048 29.700 -0.222 0.000 1.041 237 E HN 0.746 nan 8.360 nan 0.000 0.414 238 M N 3.513 122.908 119.600 -0.342 0.000 2.342 238 M HA 0.326 4.806 4.480 0.000 0.000 0.332 238 M C 0.578 176.744 176.300 -0.223 0.000 1.166 238 M CA -0.519 54.644 55.300 -0.228 0.000 1.086 238 M CB 1.276 33.830 32.600 -0.078 0.000 1.541 238 M HN 0.439 nan 8.290 nan 0.000 0.462 239 R N 0.255 120.612 120.500 -0.238 0.000 2.924 239 R HA 0.022 4.363 4.340 0.000 0.000 0.272 239 R C 1.040 177.133 176.300 -0.346 0.000 1.012 239 R CA 0.361 56.260 56.100 -0.335 0.000 1.171 239 R CB 0.239 30.243 30.300 -0.493 0.000 1.086 239 R HN 0.906 nan 8.270 nan 0.000 0.489 240 A N 1.610 124.220 122.820 -0.351 0.000 2.014 240 A HA -0.137 4.183 4.320 0.000 0.000 0.218 240 A C 1.728 179.073 177.584 -0.398 0.000 1.163 240 A CA 1.275 53.120 52.037 -0.320 0.000 0.652 240 A CB -0.231 18.592 19.000 -0.294 0.000 0.808 240 A HN 0.774 nan 8.150 nan 0.000 0.449 241 E N 0.104 119.950 120.200 -0.590 0.000 2.031 241 E HA -0.156 4.194 4.350 0.000 0.000 0.193 241 E C 1.219 177.603 176.600 -0.361 0.000 0.994 241 E CA 1.458 57.408 56.400 -0.749 0.000 0.800 241 E CB -0.349 28.723 29.700 -1.047 0.000 0.752 241 E HN 0.701 nan 8.360 nan 0.000 0.447 242 H N -0.512 118.439 119.070 -0.197 0.000 2.572 242 H HA 0.220 4.776 4.556 0.000 0.000 0.278 242 H C 0.393 175.661 175.328 -0.100 0.000 1.050 242 H CA 0.662 56.651 56.048 -0.097 0.000 1.168 242 H CB -0.238 29.488 29.762 -0.059 0.000 1.316 242 H HN 0.053 nan 8.280 nan 0.000 0.610 243 S N -0.882 114.782 115.700 -0.060 0.000 2.780 243 S HA 0.136 4.606 4.470 0.000 0.000 0.248 243 S C 0.522 175.068 174.600 -0.090 0.000 1.036 243 S CA -0.451 57.701 58.200 -0.080 0.000 1.061 243 S CB 0.440 63.570 63.200 -0.116 0.000 1.037 243 S HN -0.008 nan 8.310 nan 0.000 0.584 244 V N 3.884 123.745 119.914 -0.088 0.000 2.326 244 V HA 0.182 4.302 4.120 0.000 0.000 0.249 244 V C 0.428 176.473 176.094 -0.083 0.000 1.114 244 V CA -0.732 61.515 62.300 -0.089 0.000 1.028 244 V CB -0.250 31.523 31.823 -0.084 0.000 1.170 244 V HN 0.408 nan 8.190 nan 0.000 0.494 245 D N 3.218 123.574 120.400 -0.073 0.000 2.472 245 D HA 0.013 4.653 4.640 0.000 0.000 0.237 245 D C 1.310 177.566 176.300 -0.073 0.000 1.141 245 D CA 0.190 54.152 54.000 -0.063 0.000 0.875 245 D CB 0.998 41.774 40.800 -0.040 0.000 1.192 245 D HN 0.380 nan 8.370 nan 0.000 0.450 246 I N 2.564 123.082 120.570 -0.087 0.000 2.113 246 I HA -0.328 3.842 4.170 0.000 0.000 0.242 246 I C 1.708 177.801 176.117 -0.039 0.000 1.064 246 I CA 1.269 62.506 61.300 -0.106 0.000 1.320 246 I CB -0.218 37.713 38.000 -0.116 0.000 1.028 246 I HN 0.479 nan 8.210 nan 0.000 0.406 247 D N 0.348 120.745 120.400 -0.005 0.000 2.354 247 D HA -0.111 4.529 4.640 0.000 0.000 0.216 247 D C 2.136 178.434 176.300 -0.003 0.000 0.970 247 D CA 1.037 55.045 54.000 0.014 0.000 0.905 247 D CB 0.127 40.939 40.800 0.021 0.000 0.903 247 D HN 0.268 nan 8.370 nan 0.000 0.508 248 V N 0.795 120.694 119.914 -0.025 0.000 2.649 248 V HA -0.106 4.014 4.120 0.000 0.000 0.248 248 V C 1.773 177.846 176.094 -0.034 0.000 1.054 248 V CA 1.140 63.419 62.300 -0.036 0.000 1.073 248 V CB -0.046 31.744 31.823 -0.055 0.000 0.699 248 V HN -0.028 nan 8.190 nan 0.000 0.463 249 D N -0.919 119.458 120.400 -0.039 0.000 2.323 249 D HA 0.124 4.765 4.640 0.000 0.000 0.209 249 D C 1.700 177.994 176.300 -0.009 0.000 0.973 249 D CA 0.563 54.541 54.000 -0.036 0.000 0.874 249 D CB 0.503 41.263 40.800 -0.065 0.000 0.930 249 D HN 0.415 nan 8.370 nan 0.000 0.521 250 I N -0.615 119.960 120.570 0.009 0.000 4.823 250 I HA -0.418 3.753 4.170 0.000 0.000 0.040 250 I C 0.282 176.443 176.117 0.074 0.000 0.632 250 I CA 1.387 62.711 61.300 0.039 0.000 0.503 250 I CB -0.938 37.078 38.000 0.027 0.000 0.507 250 I HN 0.005 nan 8.210 nan 0.000 0.153 251 D N 1.981 122.418 120.400 0.061 0.000 2.401 251 D HA -0.020 4.620 4.640 0.000 0.000 0.254 251 D C 0.602 176.977 176.300 0.124 0.000 1.192 251 D CA 0.148 54.206 54.000 0.097 0.000 0.885 251 D CB 0.475 41.312 40.800 0.062 0.000 1.147 251 D HN 0.348 nan 8.370 nan 0.000 0.478 252 W N 4.963 126.264 121.300 0.002 0.000 2.332 252 W HA -0.137 4.523 4.660 0.000 0.000 0.321 252 W C -1.159 175.362 176.519 0.004 0.000 1.219 252 W CA 0.872 58.219 57.345 0.004 0.000 1.277 252 W CB -1.254 28.213 29.460 0.011 0.000 1.161 252 W HN 0.489 nan 8.180 nan 0.000 0.476 253 P HA -0.257 nan 4.420 nan 0.000 0.218 253 P C 1.715 179.022 177.300 0.011 0.000 1.154 253 P CA 2.550 65.726 63.100 0.126 0.000 0.872 253 P CB -0.409 31.362 31.700 0.118 0.000 0.790 254 I N -1.200 119.368 120.570 -0.004 0.000 2.315 254 I HA -0.231 3.939 4.170 0.000 0.000 0.248 254 I C 2.306 178.362 176.117 -0.103 0.000 1.117 254 I CA 1.384 62.662 61.300 -0.037 0.000 1.404 254 I CB -0.793 37.194 38.000 -0.021 0.000 1.071 254 I HN -0.077 nan 8.210 nan 0.000 0.419 255 A N 0.620 123.330 122.820 -0.183 0.000 1.933 255 A HA -0.213 4.107 4.320 0.000 0.000 0.218 255 A C 2.194 179.568 177.584 -0.351 0.000 1.175 255 A CA 1.619 53.469 52.037 -0.310 0.000 0.628 255 A CB -0.506 18.189 19.000 -0.509 0.000 0.814 255 A HN 0.458 nan 8.150 nan 0.000 0.444 256 E N -0.641 119.365 120.200 -0.323 0.000 2.072 256 E HA -0.174 4.176 4.350 0.000 0.000 0.191 256 E C 2.135 178.660 176.600 -0.125 0.000 0.985 256 E CA 1.007 57.280 56.400 -0.211 0.000 0.801 256 E CB -0.161 29.505 29.700 -0.058 0.000 0.750 256 E HN 0.499 nan 8.360 nan 0.000 0.452 257 Q N 0.563 120.307 119.800 -0.092 0.000 2.226 257 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 257 Q C 2.040 177.965 176.000 -0.124 0.000 0.975 257 Q CA 1.020 56.777 55.803 -0.076 0.000 0.866 257 Q CB -0.197 28.509 28.738 -0.053 0.000 0.915 257 Q HN 0.099 nan 8.270 nan 0.000 0.440 258 R N 0.662 121.082 120.500 -0.134 0.000 2.075 258 R HA -0.130 4.210 4.340 0.000 0.000 0.230 258 R C 2.290 178.487 176.300 -0.173 0.000 1.140 258 R CA 1.917 57.952 56.100 -0.110 0.000 0.928 258 R CB -0.718 29.544 30.300 -0.063 0.000 0.834 258 R HN 0.203 nan 8.270 nan 0.000 0.429 259 V N -0.483 119.258 119.914 -0.289 0.000 2.453 259 V HA -0.206 3.915 4.120 0.000 0.000 0.252 259 V C 2.215 178.149 176.094 -0.266 0.000 1.068 259 V CA 1.925 63.938 62.300 -0.479 0.000 1.070 259 V CB -0.862 30.309 31.823 -1.087 0.000 0.664 259 V HN 0.290 nan 8.190 nan 0.000 0.461 260 L N -0.657 120.534 121.223 -0.053 0.000 2.056 260 L HA -0.112 4.228 4.340 0.000 0.000 0.207 260 L C 2.914 179.881 176.870 0.162 0.000 1.078 260 L CA 2.030 57.015 54.840 0.242 0.000 0.749 260 L CB -0.488 41.629 42.059 0.096 0.000 0.901 260 L HN 0.293 nan 8.230 nan 0.000 0.433 261 R N 0.399 120.788 120.500 -0.184 0.000 2.056 261 R HA -0.061 4.279 4.340 0.000 0.000 0.227 261 R C 0.796 176.801 176.300 -0.492 0.000 1.149 261 R CA 1.558 57.352 56.100 -0.511 0.000 0.937 261 R CB -0.238 29.400 30.300 -1.103 0.000 0.835 261 R HN 0.196 nan 8.270 nan 0.000 0.430 262 F N -0.051 119.933 119.950 0.056 0.000 2.942 262 F HA 0.497 5.024 4.527 0.000 0.000 0.324 262 F C 0.525 176.402 175.800 0.129 0.000 1.265 262 F CA -0.512 57.561 58.000 0.122 0.000 1.255 262 F CB 0.811 39.877 39.000 0.109 0.000 1.048 262 F HN 0.052 nan 8.300 nan 0.000 0.512 263 G N -0.700 108.082 108.800 -0.030 0.000 2.511 263 G HA2 0.358 4.318 3.960 0.000 0.000 0.318 263 G HA3 0.358 4.318 3.960 0.000 0.000 0.318 263 G C -2.152 172.380 174.900 -0.613 0.000 1.210 263 G CA -0.760 44.158 45.100 -0.304 0.000 0.969 263 G HN 0.133 nan 8.290 nan 0.000 0.484 264 Y N 1.181 120.980 120.300 -0.836 0.000 2.425 264 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 264 Y C -0.013 175.658 175.900 -0.382 0.000 0.976 264 Y CA -1.490 56.129 58.100 -0.802 0.000 1.190 264 Y CB 0.509 38.449 38.460 -0.866 0.000 1.136 264 Y HN 0.341 nan 8.280 nan 0.000 0.517 265 F N 4.975 124.687 119.950 -0.397 0.000 2.663 265 F HA 0.284 4.811 4.527 0.000 0.000 0.299 265 F C 1.591 177.028 175.800 -0.605 0.000 1.143 265 F CA 0.451 58.253 58.000 -0.330 0.000 1.387 265 F CB -0.298 38.635 39.000 -0.113 0.000 1.019 265 F HN 0.911 nan 8.300 nan 0.000 0.523 266 G N 0.485 108.522 108.800 -1.271 0.000 2.527 266 G HA2 -0.226 3.734 3.960 0.000 0.000 0.268 266 G HA3 -0.226 3.734 3.960 0.000 0.000 0.268 266 G C -0.320 174.356 174.900 -0.374 0.000 1.175 266 G CA -0.138 44.479 45.100 -0.804 0.000 0.962 266 G HN 0.221 nan 8.290 nan 0.000 0.560 267 K N 0.000 120.338 120.400 -0.103 0.000 2.780 267 K HA 0.000 4.320 4.320 0.000 0.000 0.191 267 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 267 K CB 0.000 32.541 32.500 0.069 0.000 1.064 267 K HN 0.000 nan 8.250 nan 0.000 0.543