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 2zee_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDGAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.599 177.584 0.025 0.000 1.274 33 A CA 0.000 52.048 52.037 0.019 0.000 0.836 33 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 34 S N 1.298 117.038 115.700 0.065 0.000 2.558 34 S HA 0.379 4.816 4.470 -0.055 0.000 0.288 34 S C 1.234 175.848 174.600 0.023 0.000 1.318 34 S CA 0.592 58.855 58.200 0.105 0.000 1.056 34 S CB 0.607 63.968 63.200 0.269 0.000 0.853 34 S HN 1.974 nan 8.310 nan 0.000 0.505 35 A N 6.379 129.225 122.820 0.044 0.000 2.462 35 A HA 0.214 4.501 4.320 -0.055 0.000 0.261 35 A C 1.478 179.081 177.584 0.031 0.000 1.323 35 A CA -0.297 51.734 52.037 -0.009 0.000 0.913 35 A CB -0.574 18.444 19.000 0.031 0.000 1.028 35 A HN 1.029 nan 8.150 nan 0.000 0.511 36 W N 0.226 121.550 121.300 0.040 0.000 2.350 36 W HA -0.081 4.546 4.660 -0.055 0.000 0.289 36 W C -1.912 174.646 176.519 0.066 0.000 1.215 36 W CA 1.289 58.665 57.345 0.051 0.000 1.236 36 W CB -1.964 27.519 29.460 0.038 0.000 1.130 36 W HN 0.268 nan 8.180 nan 0.000 0.541 37 P HA -0.101 nan 4.420 nan 0.000 0.230 37 P C 0.895 178.114 177.300 -0.135 0.000 1.158 37 P CA 1.897 64.665 63.100 -0.555 0.000 0.769 37 P CB -0.256 30.932 31.700 -0.853 0.000 0.807 38 E N -0.765 119.414 120.200 -0.035 0.000 2.474 38 E HA -0.032 4.285 4.350 -0.055 0.000 0.194 38 E C 1.456 178.165 176.600 0.182 0.000 1.041 38 E CA 0.070 56.508 56.400 0.064 0.000 0.874 38 E CB -0.085 29.682 29.700 0.111 0.000 0.914 38 E HN 0.398 nan 8.360 nan 0.000 0.498 39 E N 1.568 121.907 120.200 0.231 0.000 2.118 39 E HA -0.235 4.082 4.350 -0.055 0.000 0.195 39 E C 1.905 178.656 176.600 0.252 0.000 0.992 39 E CA 1.290 57.866 56.400 0.293 0.000 0.804 39 E CB -0.083 29.782 29.700 0.275 0.000 0.741 39 E HN 0.248 nan 8.360 nan 0.000 0.458 40 K N 0.782 121.298 120.400 0.194 0.000 2.211 40 K HA -0.172 4.116 4.320 -0.055 0.000 0.204 40 K C 1.377 178.085 176.600 0.180 0.000 1.047 40 K CA 1.815 58.226 56.287 0.207 0.000 0.935 40 K CB -0.374 32.237 32.500 0.185 0.000 0.728 40 K HN 0.123 nan 8.250 nan 0.000 0.452 41 N N -0.251 118.435 118.700 -0.023 0.000 2.223 41 N HA -0.135 4.572 4.740 -0.055 0.000 0.185 41 N C 0.692 175.926 175.510 -0.460 0.000 1.016 41 N CA 1.145 54.014 53.050 -0.301 0.000 0.863 41 N CB -0.083 38.012 38.487 -0.652 0.000 0.983 41 N HN 0.281 nan 8.380 nan 0.000 0.429 42 Y N -0.760 119.639 120.300 0.165 0.000 2.444 42 Y HA 0.161 4.679 4.550 -0.054 0.000 0.249 42 Y C 0.619 176.602 175.900 0.138 0.000 1.134 42 Y CA -0.499 57.672 58.100 0.117 0.000 1.261 42 Y CB -0.385 38.124 38.460 0.082 0.000 1.143 42 Y HN 0.118 nan 8.280 nan 0.000 0.523 43 H N 2.673 121.859 119.070 0.193 0.000 3.034 43 H HA 0.044 4.567 4.556 -0.055 0.000 0.324 43 H C -0.382 175.052 175.328 0.177 0.000 1.015 43 H CA 0.716 56.854 56.048 0.149 0.000 1.429 43 H CB 0.707 30.522 29.762 0.087 0.000 1.429 43 H HN 0.182 nan 8.280 nan 0.000 0.585 44 Q N 5.538 125.132 119.800 -0.343 0.000 2.348 44 Q HA 0.385 4.692 4.340 -0.055 0.000 0.271 44 Q C -2.339 173.531 176.000 -0.216 0.000 1.067 44 Q CA -1.966 53.722 55.803 -0.192 0.000 0.839 44 Q CB 2.220 30.886 28.738 -0.120 0.000 1.354 44 Q HN 0.614 nan 8.270 nan 0.000 0.447 45 P HA 0.317 nan 4.420 nan 0.000 0.278 45 P C -1.286 175.863 177.300 -0.252 0.000 1.258 45 P CA -0.489 62.590 63.100 -0.036 0.000 0.811 45 P CB 0.883 32.630 31.700 0.078 0.000 1.063 46 A N 3.176 125.732 122.820 -0.439 0.000 2.322 46 A HA 0.441 4.728 4.320 -0.055 0.000 0.327 46 A C 0.488 177.943 177.584 -0.214 0.000 1.394 46 A CA -0.793 50.960 52.037 -0.474 0.000 0.921 46 A CB -0.768 17.800 19.000 -0.720 0.000 1.153 46 A HN 0.437 nan 8.150 nan 0.000 0.523 47 I N 3.045 123.531 120.570 -0.141 0.000 2.618 47 I HA 0.021 4.158 4.170 -0.055 0.000 0.284 47 I C 0.117 176.201 176.117 -0.055 0.000 1.146 47 I CA 0.211 61.466 61.300 -0.074 0.000 1.425 47 I CB 0.621 38.590 38.000 -0.052 0.000 1.383 47 I HN 0.468 nan 8.210 nan 0.000 0.562 48 L N 6.197 127.403 121.223 -0.028 0.000 2.371 48 L HA 0.195 4.502 4.340 -0.055 0.000 0.272 48 L C 0.327 177.193 176.870 -0.006 0.000 1.124 48 L CA -0.694 54.136 54.840 -0.015 0.000 0.816 48 L CB 0.429 42.489 42.059 0.002 0.000 1.129 48 L HN 0.692 nan 8.230 nan 0.000 0.448 49 N N 0.515 119.211 118.700 -0.007 0.000 2.364 49 N HA 0.098 4.805 4.740 -0.055 0.000 0.264 49 N C 0.646 176.160 175.510 0.007 0.000 1.263 49 N CA -0.562 52.487 53.050 -0.001 0.000 0.959 49 N CB 0.385 38.869 38.487 -0.005 0.000 1.204 49 N HN 0.456 nan 8.380 nan 0.000 0.550 50 S N -0.602 115.103 115.700 0.009 0.000 2.365 50 S HA -0.239 4.199 4.470 -0.055 0.000 0.225 50 S C 1.787 176.392 174.600 0.008 0.000 1.039 50 S CA 1.600 59.806 58.200 0.011 0.000 1.033 50 S CB -0.694 62.511 63.200 0.009 0.000 0.887 50 S HN 0.733 nan 8.310 nan 0.000 0.447 51 S N 1.424 117.128 115.700 0.006 0.000 2.368 51 S HA -0.059 4.378 4.470 -0.055 0.000 0.225 51 S C 2.047 176.652 174.600 0.008 0.000 1.030 51 S CA 1.203 59.406 58.200 0.006 0.000 0.999 51 S CB -0.487 62.716 63.200 0.004 0.000 0.844 51 S HN 0.533 nan 8.310 nan 0.000 0.459 52 A N 1.317 124.142 122.820 0.008 0.000 1.930 52 A HA 0.108 4.395 4.320 -0.055 0.000 0.217 52 A C 2.234 179.828 177.584 0.017 0.000 1.175 52 A CA 1.286 53.330 52.037 0.010 0.000 0.627 52 A CB -0.725 18.278 19.000 0.006 0.000 0.815 52 A HN 0.580 nan 8.150 nan 0.000 0.443 53 L N -1.023 120.210 121.223 0.017 0.000 2.056 53 L HA -0.183 4.124 4.340 -0.055 0.000 0.207 53 L C 2.843 179.725 176.870 0.021 0.000 1.078 53 L CA 1.424 56.278 54.840 0.023 0.000 0.749 53 L CB -0.462 41.612 42.059 0.024 0.000 0.901 53 L HN 0.362 nan 8.230 nan 0.000 0.433 54 R N -0.460 120.049 120.500 0.015 0.000 2.120 54 R HA -0.209 4.098 4.340 -0.055 0.000 0.234 54 R C 2.236 178.546 176.300 0.017 0.000 1.123 54 R CA 1.224 57.331 56.100 0.013 0.000 0.975 54 R CB -0.314 29.991 30.300 0.008 0.000 0.866 54 R HN 0.463 nan 8.270 nan 0.000 0.446 55 Q N 0.726 120.536 119.800 0.018 0.000 2.079 55 Q HA -0.152 4.155 4.340 -0.055 0.000 0.200 55 Q C 1.929 177.945 176.000 0.028 0.000 0.974 55 Q CA 1.190 57.005 55.803 0.021 0.000 0.840 55 Q CB 0.200 28.950 28.738 0.019 0.000 0.898 55 Q HN 0.219 nan 8.270 nan 0.000 0.430 56 I N 0.918 121.507 120.570 0.032 0.000 2.252 56 I HA -0.189 3.949 4.170 -0.055 0.000 0.245 56 I C 2.482 178.625 176.117 0.043 0.000 1.102 56 I CA 1.297 62.621 61.300 0.041 0.000 1.385 56 I CB -1.867 36.162 38.000 0.047 0.000 1.064 56 I HN 0.222 nan 8.210 nan 0.000 0.414 57 A N 0.690 123.532 122.820 0.038 0.000 1.908 57 A HA -0.191 4.096 4.320 -0.055 0.000 0.218 57 A C 2.151 179.756 177.584 0.035 0.000 1.181 57 A CA 1.545 53.604 52.037 0.037 0.000 0.627 57 A CB -0.469 18.546 19.000 0.026 0.000 0.818 57 A HN 0.382 nan 8.150 nan 0.000 0.445 58 E N -0.612 119.606 120.200 0.029 0.000 2.274 58 E HA -0.067 4.250 4.350 -0.055 0.000 0.194 58 E C 1.927 178.546 176.600 0.032 0.000 0.996 58 E CA 0.925 57.342 56.400 0.027 0.000 0.840 58 E CB -0.526 29.186 29.700 0.021 0.000 0.772 58 E HN 0.590 nan 8.360 nan 0.000 0.491 59 G N 0.589 109.411 108.800 0.036 0.000 2.920 59 G HA2 -0.078 3.849 3.960 -0.055 0.000 0.208 59 G HA3 -0.078 3.849 3.960 -0.055 0.000 0.208 59 G C 0.706 175.634 174.900 0.047 0.000 1.159 59 G CA 0.375 45.498 45.100 0.040 0.000 0.784 59 G HN 0.151 nan 8.290 nan 0.000 0.535 60 T N -0.686 113.899 114.554 0.052 0.000 2.855 60 T HA 0.545 4.862 4.350 -0.055 0.000 0.281 60 T C -0.594 174.143 174.700 0.062 0.000 1.007 60 T CA -0.450 61.686 62.100 0.061 0.000 1.009 60 T CB 1.606 70.516 68.868 0.069 0.000 0.983 60 T HN -0.012 nan 8.240 nan 0.000 0.455 61 S N 4.442 120.183 115.700 0.068 0.000 2.640 61 S HA 0.342 4.779 4.470 -0.055 0.000 0.320 61 S C 0.984 175.643 174.600 0.099 0.000 1.097 61 S CA -0.846 57.397 58.200 0.071 0.000 1.092 61 S CB 0.592 63.829 63.200 0.061 0.000 0.988 61 S HN 0.713 nan 8.310 nan 0.000 0.470 62 I N 5.740 126.375 120.570 0.108 0.000 2.286 62 I HA -0.096 4.041 4.170 -0.055 0.000 0.248 62 I C 2.330 178.572 176.117 0.209 0.000 1.115 62 I CA 2.314 63.716 61.300 0.170 0.000 1.392 62 I CB -0.385 37.707 38.000 0.154 0.000 1.065 62 I HN 0.823 nan 8.210 nan 0.000 0.418 63 S N -0.376 115.394 115.700 0.118 0.000 2.368 63 S HA -0.134 4.303 4.470 -0.055 0.000 0.224 63 S C 1.917 176.610 174.600 0.154 0.000 1.029 63 S CA 0.923 59.188 58.200 0.108 0.000 0.988 63 S CB -0.624 62.593 63.200 0.029 0.000 0.838 63 S HN 0.474 nan 8.310 nan 0.000 0.462 64 E N 1.217 121.487 120.200 0.117 0.000 2.072 64 E HA -0.075 4.242 4.350 -0.055 0.000 0.191 64 E C 1.988 178.662 176.600 0.124 0.000 0.985 64 E CA 1.063 57.525 56.400 0.104 0.000 0.801 64 E CB -0.432 29.312 29.700 0.073 0.000 0.750 64 E HN 0.651 nan 8.360 nan 0.000 0.452 65 M N -0.315 119.370 119.600 0.141 0.000 2.117 65 M HA -0.168 4.279 4.480 -0.055 0.000 0.262 65 M C 2.157 178.538 176.300 0.135 0.000 1.065 65 M CA 1.500 56.873 55.300 0.122 0.000 1.114 65 M CB -0.250 32.422 32.600 0.121 0.000 1.361 65 M HN 0.191 nan 8.290 nan 0.000 0.408 66 W N 1.226 122.540 121.300 0.023 0.000 2.335 66 W HA -0.263 4.363 4.660 -0.056 0.000 0.311 66 W C 2.330 178.853 176.519 0.007 0.000 1.213 66 W CA 2.237 59.590 57.345 0.015 0.000 1.274 66 W CB -0.618 28.849 29.460 0.012 0.000 1.148 66 W HN 0.498 nan 8.180 nan 0.000 0.498 67 Q N -0.236 119.721 119.800 0.262 0.000 2.062 67 Q HA -0.139 4.168 4.340 -0.055 0.000 0.196 67 Q C 1.662 177.707 176.000 0.076 0.000 0.967 67 Q CA 1.323 57.218 55.803 0.154 0.000 0.832 67 Q CB -0.276 28.539 28.738 0.129 0.000 0.899 67 Q HN 0.117 nan 8.270 nan 0.000 0.442 68 N N 0.327 119.076 118.700 0.081 0.000 2.395 68 N HA -0.040 4.667 4.740 -0.055 0.000 0.175 68 N C 0.556 176.144 175.510 0.128 0.000 1.029 68 N CA 0.902 53.999 53.050 0.078 0.000 0.897 68 N CB 0.272 38.799 38.487 0.066 0.000 0.991 68 N HN 0.301 nan 8.380 nan 0.000 0.441 69 D N -0.165 120.292 120.400 0.095 0.000 2.597 69 D HA 0.052 4.659 4.640 -0.055 0.000 0.261 69 D C 1.845 178.199 176.300 0.089 0.000 1.023 69 D CA -0.059 54.032 54.000 0.153 0.000 0.927 69 D CB 0.375 41.206 40.800 0.052 0.000 1.168 69 D HN 0.027 nan 8.370 nan 0.000 0.491 70 L N 1.405 122.577 121.223 -0.084 0.000 2.071 70 L HA -0.002 4.305 4.340 -0.055 0.000 0.201 70 L C 2.190 178.906 176.870 -0.257 0.000 1.076 70 L CA 1.706 56.407 54.840 -0.232 0.000 0.755 70 L CB -0.606 41.157 42.059 -0.494 0.000 0.915 70 L HN -0.138 nan 8.230 nan 0.000 0.445 71 Q N -0.183 119.475 119.800 -0.237 0.000 2.152 71 Q HA -0.190 4.117 4.340 -0.055 0.000 0.206 71 Q C -0.469 175.408 176.000 -0.205 0.000 0.985 71 Q CA 2.216 57.912 55.803 -0.179 0.000 0.863 71 Q CB -1.174 27.521 28.738 -0.071 0.000 0.904 71 Q HN 0.468 nan 8.270 nan 0.000 0.422 72 P HA -0.114 nan 4.420 nan 0.000 0.226 72 P C 0.701 177.765 177.300 -0.393 0.000 1.153 72 P CA 1.050 63.892 63.100 -0.430 0.000 0.777 72 P CB 0.086 31.290 31.700 -0.828 0.000 0.794 73 L N -1.871 119.165 121.223 -0.312 0.000 2.509 73 L HA 0.067 4.374 4.340 -0.055 0.000 0.222 73 L C 0.980 177.771 176.870 -0.132 0.000 1.123 73 L CA 0.098 54.835 54.840 -0.172 0.000 0.856 73 L CB -0.315 41.690 42.059 -0.091 0.000 0.985 73 L HN -0.073 nan 8.230 nan 0.000 0.456 74 L N 3.174 124.305 121.223 -0.153 0.000 2.416 74 L HA 0.226 4.533 4.340 -0.055 0.000 0.243 74 L C -0.111 176.698 176.870 -0.101 0.000 1.373 74 L CA 0.150 54.909 54.840 -0.134 0.000 1.227 74 L CB -0.754 41.221 42.059 -0.140 0.000 1.428 74 L HN 0.215 nan 8.230 nan 0.000 0.425 75 I N -3.054 117.469 120.570 -0.078 0.000 3.102 75 I HA 0.442 4.580 4.170 -0.055 0.000 0.310 75 I C -0.401 175.717 176.117 0.001 0.000 1.246 75 I CA -1.082 60.194 61.300 -0.040 0.000 0.979 75 I CB 2.058 40.035 38.000 -0.038 0.000 1.267 75 I HN 0.035 nan 8.210 nan 0.000 0.451 76 E N 3.473 123.705 120.200 0.053 0.000 2.351 76 E HA 0.175 4.492 4.350 -0.055 0.000 0.266 76 E C -0.403 176.249 176.600 0.086 0.000 1.031 76 E CA -0.296 56.193 56.400 0.147 0.000 0.911 76 E CB 0.550 30.403 29.700 0.255 0.000 0.986 76 E HN 0.715 nan 8.360 nan 0.000 0.446 77 R N 3.954 124.517 120.500 0.104 0.000 2.583 77 R HA 0.124 4.431 4.340 -0.055 0.000 0.282 77 R C -1.011 175.294 176.300 0.009 0.000 1.288 77 R CA -0.688 55.415 56.100 0.005 0.000 1.415 77 R CB -0.478 29.853 30.300 0.051 0.000 1.331 77 R HN 0.388 nan 8.270 nan 0.000 0.719 78 Y N -0.713 119.646 120.300 0.098 0.000 2.357 78 Y HA 0.549 5.066 4.550 -0.055 0.000 0.340 78 Y C -2.274 173.626 175.900 -0.001 0.000 1.260 78 Y CA -3.229 54.905 58.100 0.056 0.000 1.425 78 Y CB -0.272 38.278 38.460 0.151 0.000 1.326 78 Y HN 0.015 nan 8.280 nan 0.000 0.580 79 P HA 0.078 nan 4.420 nan 0.000 0.264 79 P C 0.824 178.052 177.300 -0.120 0.000 1.183 79 P CA 2.084 65.129 63.100 -0.091 0.000 0.763 79 P CB 0.582 32.173 31.700 -0.183 0.000 0.807 80 G N 1.753 110.426 108.800 -0.212 0.000 2.234 80 G HA2 -0.263 3.664 3.960 -0.055 0.000 0.260 80 G HA3 -0.263 3.664 3.960 -0.055 0.000 0.260 80 G C 0.456 175.231 174.900 -0.207 0.000 0.987 80 G CA 0.373 45.355 45.100 -0.196 0.000 0.625 80 G HN 0.835 nan 8.290 nan 0.000 0.532 81 S N 0.592 116.068 115.700 -0.374 0.000 2.614 81 S HA 0.619 5.056 4.470 -0.055 0.000 0.265 81 S C -0.718 173.757 174.600 -0.208 0.000 1.303 81 S CA -0.369 57.555 58.200 -0.460 0.000 1.000 81 S CB 2.039 64.600 63.200 -1.065 0.000 0.935 81 S HN 0.010 nan 8.310 nan 0.000 0.551 82 P HA 0.050 nan 4.420 nan 0.000 0.216 82 P C 1.696 179.009 177.300 0.021 0.000 1.150 82 P CA 1.506 64.590 63.100 -0.027 0.000 0.837 82 P CB -0.469 31.219 31.700 -0.021 0.000 0.786 83 G N -0.627 108.146 108.800 -0.044 0.000 2.432 83 G HA2 -0.263 3.665 3.960 -0.055 0.000 0.219 83 G HA3 -0.263 3.665 3.960 -0.055 0.000 0.219 83 G C 1.835 176.745 174.900 0.016 0.000 1.135 83 G CA 1.035 46.127 45.100 -0.015 0.000 0.767 83 G HN 0.318 nan 8.290 nan 0.000 0.550 84 S N -0.666 115.029 115.700 -0.008 0.000 2.368 84 S HA -0.191 4.247 4.470 -0.055 0.000 0.225 84 S C 2.113 176.813 174.600 0.167 0.000 1.030 84 S CA 1.553 59.805 58.200 0.087 0.000 0.999 84 S CB -0.465 62.735 63.200 -0.001 0.000 0.844 84 S HN 0.492 nan 8.310 nan 0.000 0.459 85 Y N 2.019 122.320 120.300 0.002 0.000 2.145 85 Y HA 0.028 4.546 4.550 -0.055 0.000 0.286 85 Y C 2.454 178.348 175.900 -0.011 0.000 1.145 85 Y CA 1.288 59.385 58.100 -0.005 0.000 1.148 85 Y CB -1.009 37.430 38.460 -0.034 0.000 0.981 85 Y HN 0.315 nan 8.280 nan 0.000 0.507 86 A N 0.356 123.154 122.820 -0.037 0.000 1.933 86 A HA -0.081 4.206 4.320 -0.055 0.000 0.218 86 A C 2.415 179.922 177.584 -0.127 0.000 1.175 86 A CA 1.755 53.722 52.037 -0.117 0.000 0.628 86 A CB -1.432 17.555 19.000 -0.022 0.000 0.814 86 A HN 0.593 nan 8.150 nan 0.000 0.444 87 A N -0.247 122.542 122.820 -0.052 0.000 1.902 87 A HA -0.159 4.128 4.320 -0.055 0.000 0.217 87 A C 2.229 179.698 177.584 -0.192 0.000 1.181 87 A CA 1.778 53.801 52.037 -0.024 0.000 0.623 87 A CB -0.472 18.622 19.000 0.157 0.000 0.818 87 A HN 0.545 nan 8.150 nan 0.000 0.443 88 R N -0.868 119.466 120.500 -0.277 0.000 2.073 88 R HA -0.158 4.149 4.340 -0.055 0.000 0.234 88 R C 2.348 178.395 176.300 -0.422 0.000 1.134 88 R CA 1.670 57.490 56.100 -0.468 0.000 0.952 88 R CB -0.217 29.888 30.300 -0.324 0.000 0.850 88 R HN 0.492 nan 8.270 nan 0.000 0.433 89 Q N -0.567 118.982 119.800 -0.418 0.000 2.084 89 Q HA -0.220 4.088 4.340 -0.055 0.000 0.202 89 Q C 2.001 177.854 176.000 -0.244 0.000 0.978 89 Q CA 1.919 57.509 55.803 -0.356 0.000 0.844 89 Q CB -0.643 27.854 28.738 -0.401 0.000 0.898 89 Q HN 0.570 nan 8.270 nan 0.000 0.426 90 H N 0.764 119.661 119.070 -0.289 0.000 2.321 90 H HA -0.032 4.491 4.556 -0.055 0.000 0.300 90 H C 1.973 177.120 175.328 -0.301 0.000 1.087 90 H CA 1.725 57.627 56.048 -0.244 0.000 1.319 90 H CB -0.283 29.356 29.762 -0.206 0.000 1.379 90 H HN 0.149 nan 8.280 nan 0.000 0.501 91 I N -0.136 120.101 120.570 -0.554 0.000 2.226 91 I HA -0.297 3.840 4.170 -0.055 0.000 0.245 91 I C 2.410 178.150 176.117 -0.628 0.000 1.100 91 I CA 1.609 62.455 61.300 -0.757 0.000 1.374 91 I CB -0.263 37.149 38.000 -0.980 0.000 1.057 91 I HN 0.364 nan 8.210 nan 0.000 0.413 92 M N -0.357 118.952 119.600 -0.486 0.000 2.132 92 M HA -0.223 4.224 4.480 -0.055 0.000 0.263 92 M C 2.324 178.454 176.300 -0.284 0.000 1.065 92 M CA 1.762 56.850 55.300 -0.354 0.000 1.122 92 M CB -0.485 31.952 32.600 -0.271 0.000 1.365 92 M HN 0.229 nan 8.290 nan 0.000 0.411 93 Q N -0.134 119.504 119.800 -0.271 0.000 2.084 93 Q HA -0.108 4.199 4.340 -0.055 0.000 0.202 93 Q C 2.228 178.099 176.000 -0.215 0.000 0.978 93 Q CA 1.066 56.751 55.803 -0.198 0.000 0.844 93 Q CB -0.079 28.568 28.738 -0.152 0.000 0.898 93 Q HN 0.357 nan 8.270 nan 0.000 0.426 94 R N 0.346 120.650 120.500 -0.326 0.000 2.120 94 R HA -0.067 4.241 4.340 -0.055 0.000 0.234 94 R C 2.061 178.208 176.300 -0.255 0.000 1.123 94 R CA 1.053 56.973 56.100 -0.300 0.000 0.975 94 R CB -0.419 29.614 30.300 -0.444 0.000 0.866 94 R HN 0.385 nan 8.270 nan 0.000 0.446 95 I N 0.712 121.091 120.570 -0.317 0.000 2.333 95 I HA -0.211 3.927 4.170 -0.055 0.000 0.246 95 I C 2.203 178.222 176.117 -0.164 0.000 1.106 95 I CA 0.936 62.032 61.300 -0.340 0.000 1.411 95 I CB -0.228 37.485 38.000 -0.478 0.000 1.082 95 I HN 0.143 nan 8.210 nan 0.000 0.420 96 Q N 0.780 120.506 119.800 -0.125 0.000 2.226 96 Q HA -0.205 4.102 4.340 -0.055 0.000 0.204 96 Q C 2.081 178.077 176.000 -0.007 0.000 0.975 96 Q CA 1.200 56.981 55.803 -0.038 0.000 0.866 96 Q CB -0.177 28.529 28.738 -0.053 0.000 0.915 96 Q HN 0.569 nan 8.270 nan 0.000 0.440 97 R N 0.061 120.542 120.500 -0.032 0.000 2.276 97 R HA 0.047 4.354 4.340 -0.055 0.000 0.203 97 R C 0.421 176.736 176.300 0.025 0.000 1.017 97 R CA 0.127 56.222 56.100 -0.008 0.000 1.010 97 R CB -0.276 30.008 30.300 -0.026 0.000 0.900 97 R HN 0.087 nan 8.270 nan 0.000 0.469 98 L N 1.574 122.830 121.223 0.055 0.000 2.453 98 L HA 0.105 4.412 4.340 -0.055 0.000 0.261 98 L C 1.436 178.382 176.870 0.126 0.000 1.179 98 L CA -0.293 54.613 54.840 0.111 0.000 0.813 98 L CB 0.855 43.030 42.059 0.193 0.000 1.110 98 L HN 0.129 nan 8.230 nan 0.000 0.466 99 Q N 1.319 121.180 119.800 0.102 0.000 2.137 99 Q HA 0.038 4.345 4.340 -0.055 0.000 0.198 99 Q C 0.714 176.745 176.000 0.053 0.000 0.960 99 Q CA 0.614 56.456 55.803 0.066 0.000 0.847 99 Q CB 0.058 28.821 28.738 0.042 0.000 0.915 99 Q HN 0.788 nan 8.270 nan 0.000 0.448 100 A N 1.748 124.604 122.820 0.059 0.000 2.555 100 A HA -0.078 4.210 4.320 -0.055 0.000 0.233 100 A C -0.057 177.466 177.584 -0.102 0.000 1.060 100 A CA 0.002 51.987 52.037 -0.087 0.000 0.759 100 A CB 0.133 18.996 19.000 -0.229 0.000 0.995 100 A HN 0.126 nan 8.150 nan 0.000 0.506 101 D N 1.699 121.984 120.400 -0.191 0.000 2.801 101 D HA 0.179 4.786 4.640 -0.055 0.000 0.232 101 D C -0.665 175.571 176.300 -0.108 0.000 1.128 101 D CA -0.110 53.828 54.000 -0.104 0.000 1.003 101 D CB -0.553 40.191 40.800 -0.093 0.000 1.110 101 D HN 0.410 nan 8.370 nan 0.000 0.477 102 W N 1.279 122.579 121.300 -0.000 0.000 2.251 102 W HA 0.237 4.864 4.660 -0.055 0.000 0.327 102 W C 0.128 176.643 176.519 -0.006 0.000 1.361 102 W CA -0.709 56.635 57.345 -0.001 0.000 1.234 102 W CB 0.821 30.277 29.460 -0.007 0.000 1.212 102 W HN -0.099 nan 8.180 nan 0.000 0.557 103 V N 6.212 126.286 119.914 0.268 0.000 2.347 103 V HA 0.304 4.391 4.120 -0.055 0.000 0.280 103 V C 0.039 176.220 176.094 0.145 0.000 1.021 103 V CA -0.943 61.448 62.300 0.152 0.000 0.847 103 V CB 0.680 32.557 31.823 0.090 0.000 0.990 103 V HN 0.337 nan 8.190 nan 0.000 0.444 104 L N 5.415 126.694 121.223 0.093 0.000 2.307 104 L HA 0.599 4.906 4.340 -0.055 0.000 0.282 104 L C 0.028 176.919 176.870 0.035 0.000 1.051 104 L CA -0.183 54.685 54.840 0.046 0.000 0.804 104 L CB 1.325 43.380 42.059 -0.007 0.000 1.197 104 L HN 0.648 nan 8.230 nan 0.000 0.431 105 E N 4.094 124.314 120.200 0.035 0.000 2.292 105 E HA 0.457 4.775 4.350 -0.055 0.000 0.272 105 E C -1.292 175.340 176.600 0.054 0.000 0.881 105 E CA -0.794 55.633 56.400 0.045 0.000 0.754 105 E CB 2.819 32.551 29.700 0.054 0.000 1.201 105 E HN 0.266 nan 8.360 nan 0.000 0.425 106 I N 2.400 123.008 120.570 0.064 0.000 2.312 106 I HA 0.146 4.283 4.170 -0.055 0.000 0.290 106 I C -0.251 175.952 176.117 0.144 0.000 1.008 106 I CA -0.771 60.584 61.300 0.091 0.000 1.226 106 I CB 0.778 38.819 38.000 0.069 0.000 1.371 106 I HN 0.563 nan 8.210 nan 0.000 0.468 107 D N 5.547 126.071 120.400 0.207 0.000 2.456 107 D HA 0.219 4.826 4.640 -0.055 0.000 0.219 107 D C -0.469 176.052 176.300 0.368 0.000 1.126 107 D CA 0.011 54.182 54.000 0.285 0.000 0.890 107 D CB 0.671 41.663 40.800 0.320 0.000 1.025 107 D HN 0.378 nan 8.370 nan 0.000 0.511 108 T N 4.285 119.010 114.554 0.285 0.000 2.795 108 T HA 0.603 4.920 4.350 -0.055 0.000 0.282 108 T C -0.450 174.397 174.700 0.244 0.000 0.980 108 T CA -0.450 61.778 62.100 0.214 0.000 1.012 108 T CB 0.358 69.293 68.868 0.112 0.000 0.936 108 T HN 0.360 nan 8.240 nan 0.000 0.457 109 F N 0.747 120.677 119.950 -0.035 0.000 2.741 109 F HA 0.747 5.241 4.527 -0.055 0.000 0.313 109 F C -2.212 173.599 175.800 0.019 0.000 1.153 109 F CA -1.707 56.230 58.000 -0.104 0.000 0.931 109 F CB 0.901 39.587 39.000 -0.523 0.000 1.335 109 F HN 0.317 nan 8.300 nan 0.000 0.460 110 L N 1.951 123.240 121.223 0.110 0.000 2.325 110 L HA 0.756 5.064 4.340 -0.055 0.000 0.278 110 L C -0.252 176.723 176.870 0.175 0.000 1.023 110 L CA -0.765 54.107 54.840 0.054 0.000 0.811 110 L CB 1.840 43.894 42.059 -0.008 0.000 1.249 110 L HN 0.875 nan 8.230 nan 0.000 0.431 111 S N 1.262 117.058 115.700 0.161 0.000 2.541 111 S HA 0.365 4.802 4.470 -0.055 0.000 0.271 111 S C -0.990 173.675 174.600 0.107 0.000 1.133 111 S CA -0.652 57.651 58.200 0.171 0.000 0.876 111 S CB 1.963 65.347 63.200 0.307 0.000 1.105 111 S HN 0.551 nan 8.310 nan 0.000 0.470 112 Q N 1.715 121.556 119.800 0.067 0.000 2.373 112 Q HA 0.591 4.898 4.340 -0.055 0.000 0.255 112 Q C -0.048 176.081 176.000 0.215 0.000 0.980 112 Q CA 0.414 56.321 55.803 0.174 0.000 0.882 112 Q CB 0.791 29.625 28.738 0.160 0.000 1.249 112 Q HN 0.836 nan 8.270 nan 0.000 0.438 113 T N -0.301 114.325 114.554 0.119 0.000 2.787 113 T HA 0.524 4.842 4.350 -0.055 0.000 0.297 113 T C -2.222 172.414 174.700 -0.107 0.000 1.221 113 T CA -1.578 60.540 62.100 0.030 0.000 1.006 113 T CB 1.184 69.841 68.868 -0.351 0.000 1.328 113 T HN 0.422 nan 8.240 nan 0.000 0.509 114 P HA 0.039 nan 4.420 nan 0.000 0.223 114 P C 0.086 177.032 177.300 -0.590 0.000 1.144 114 P CA 0.900 63.767 63.100 -0.387 0.000 0.783 114 P CB -0.176 31.237 31.700 -0.478 0.000 0.771 115 Y N -1.096 119.039 120.300 -0.276 0.000 2.571 115 Y HA 0.459 4.976 4.550 -0.055 0.000 0.275 115 Y C 1.586 177.346 175.900 -0.233 0.000 1.179 115 Y CA 0.157 58.087 58.100 -0.283 0.000 1.242 115 Y CB -0.272 37.938 38.460 -0.417 0.000 1.126 115 Y HN -0.083 nan 8.280 nan 0.000 0.524 116 G N -0.518 108.230 108.800 -0.085 0.000 2.685 116 G HA2 -0.239 3.688 3.960 -0.055 0.000 0.387 116 G HA3 -0.239 3.688 3.960 -0.055 0.000 0.387 116 G C -0.611 174.333 174.900 0.072 0.000 1.324 116 G CA -1.157 43.912 45.100 -0.052 0.000 0.878 116 G HN 0.214 nan 8.290 nan 0.000 0.527 117 Y N 0.693 120.950 120.300 -0.072 0.000 2.610 117 Y HA 0.380 4.897 4.550 -0.055 0.000 0.332 117 Y C 1.639 177.472 175.900 -0.111 0.000 1.201 117 Y CA -0.025 58.042 58.100 -0.055 0.000 1.465 117 Y CB 0.452 38.894 38.460 -0.030 0.000 1.283 117 Y HN 0.474 nan 8.280 nan 0.000 0.563 118 R N 0.976 121.499 120.500 0.038 0.000 2.799 118 R HA 0.371 4.678 4.340 -0.055 0.000 0.270 118 R C -1.251 174.916 176.300 -0.222 0.000 1.010 118 R CA -0.979 55.015 56.100 -0.177 0.000 0.916 118 R CB 2.219 32.276 30.300 -0.405 0.000 1.228 118 R HN 0.509 nan 8.270 nan 0.000 0.469 119 S N 0.892 116.362 115.700 -0.384 0.000 2.525 119 S HA 0.700 5.138 4.470 -0.055 0.000 0.290 119 S C -1.265 172.932 174.600 -0.672 0.000 1.152 119 S CA -0.433 57.547 58.200 -0.366 0.000 1.072 119 S CB 0.409 63.476 63.200 -0.221 0.000 1.027 119 S HN 0.347 nan 8.310 nan 0.000 0.500 120 F N 1.469 121.059 119.950 -0.599 0.000 2.588 120 F HA 0.531 5.025 4.527 -0.055 0.000 0.314 120 F C 0.236 175.818 175.800 -0.363 0.000 1.069 120 F CA -0.751 56.925 58.000 -0.540 0.000 0.931 120 F CB 2.502 40.969 39.000 -0.888 0.000 1.260 120 F HN 0.380 nan 8.300 nan 0.000 0.465 121 S N 2.113 117.920 115.700 0.178 0.000 2.746 121 S HA 0.331 4.768 4.470 -0.055 0.000 0.273 121 S C -0.924 173.948 174.600 0.452 0.000 1.172 121 S CA -0.886 57.481 58.200 0.278 0.000 1.116 121 S CB 0.535 63.861 63.200 0.210 0.000 1.057 121 S HN 0.433 nan 8.310 nan 0.000 0.483 122 N N 2.194 121.193 118.700 0.498 0.000 2.525 122 N HA 0.412 5.119 4.740 -0.055 0.000 0.271 122 N C -0.553 175.137 175.510 0.300 0.000 1.194 122 N CA -0.013 53.331 53.050 0.490 0.000 0.964 122 N CB 0.742 39.517 38.487 0.480 0.000 1.126 122 N HN 0.505 nan 8.380 nan 0.000 0.452 123 I N 2.399 123.106 120.570 0.228 0.000 2.362 123 I HA 0.337 4.474 4.170 -0.055 0.000 0.289 123 I C -0.470 175.717 176.117 0.117 0.000 0.994 123 I CA -0.625 60.730 61.300 0.091 0.000 1.158 123 I CB 1.040 38.984 38.000 -0.094 0.000 1.315 123 I HN 0.215 nan 8.210 nan 0.000 0.451 124 I N 5.164 125.773 120.570 0.066 0.000 2.406 124 I HA 0.320 4.457 4.170 -0.055 0.000 0.290 124 I C 0.034 176.180 176.117 0.048 0.000 0.999 124 I CA -0.072 61.245 61.300 0.029 0.000 1.124 124 I CB 1.975 39.979 38.000 0.006 0.000 1.289 124 I HN 0.397 nan 8.210 nan 0.000 0.441 125 S N 3.985 119.722 115.700 0.063 0.000 2.596 125 S HA 0.708 5.145 4.470 -0.055 0.000 0.318 125 S C -0.690 174.112 174.600 0.336 0.000 1.097 125 S CA -0.316 57.961 58.200 0.127 0.000 1.080 125 S CB 0.514 63.652 63.200 -0.102 0.000 0.991 125 S HN 0.619 nan 8.310 nan 0.000 0.471 126 T N 5.687 120.460 114.554 0.365 0.000 2.824 126 T HA 0.476 4.793 4.350 -0.055 0.000 0.282 126 T C -0.592 174.189 174.700 0.135 0.000 0.993 126 T CA -0.528 61.715 62.100 0.238 0.000 0.967 126 T CB 0.972 69.839 68.868 -0.003 0.000 0.960 126 T HN 0.534 nan 8.240 nan 0.000 0.441 127 L N 3.455 124.636 121.223 -0.071 0.000 2.289 127 L HA 0.435 4.743 4.340 -0.055 0.000 0.285 127 L C 0.317 177.192 176.870 0.009 0.000 1.049 127 L CA -0.806 53.876 54.840 -0.263 0.000 0.804 127 L CB 0.475 42.200 42.059 -0.558 0.000 1.195 127 L HN 0.767 nan 8.230 nan 0.000 0.428 128 N N 2.315 121.005 118.700 -0.016 0.000 2.648 128 N HA -0.144 4.563 4.740 -0.055 0.000 0.265 128 N C -2.169 173.460 175.510 0.197 0.000 1.100 128 N CA -0.076 53.002 53.050 0.047 0.000 0.715 128 N CB -0.680 37.790 38.487 -0.028 0.000 0.881 128 N HN 0.470 nan 8.380 nan 0.000 0.548 129 P HA -0.197 nan 4.420 nan 0.000 0.216 129 P C 1.640 179.075 177.300 0.225 0.000 1.154 129 P CA 2.033 65.207 63.100 0.123 0.000 0.865 129 P CB 0.017 31.757 31.700 0.067 0.000 0.789 130 T N -4.288 110.350 114.554 0.140 0.000 3.129 130 T HA 0.342 4.659 4.350 -0.055 0.000 0.251 130 T C 0.836 175.546 174.700 0.018 0.000 1.117 130 T CA -0.127 62.020 62.100 0.079 0.000 1.034 130 T CB -0.770 68.089 68.868 -0.015 0.000 0.968 130 T HN 0.045 nan 8.240 nan 0.000 0.526 131 A N 1.693 124.570 122.820 0.095 0.000 2.520 131 A HA 0.299 4.586 4.320 -0.055 0.000 0.245 131 A C 1.404 178.990 177.584 0.003 0.000 1.072 131 A CA -0.362 51.634 52.037 -0.069 0.000 0.761 131 A CB 0.231 19.088 19.000 -0.239 0.000 1.004 131 A HN 0.479 nan 8.150 nan 0.000 0.499 132 K N 1.396 121.634 120.400 -0.270 0.000 2.063 132 K HA -0.137 4.150 4.320 -0.055 0.000 0.208 132 K C 0.410 176.944 176.600 -0.111 0.000 1.048 132 K CA 1.317 57.311 56.287 -0.487 0.000 0.928 132 K CB -0.060 31.701 32.500 -1.232 0.000 0.713 132 K HN 0.720 nan 8.250 nan 0.000 0.442 133 R N 0.185 120.606 120.500 -0.131 0.000 2.637 133 R HA 0.373 4.680 4.340 -0.055 0.000 0.291 133 R C -1.017 175.153 176.300 -0.217 0.000 0.963 133 R CA -0.606 55.504 56.100 0.016 0.000 0.901 133 R CB 1.634 31.952 30.300 0.030 0.000 1.160 133 R HN 0.091 nan 8.270 nan 0.000 0.457 134 H N 0.444 119.520 119.070 0.010 0.000 2.894 134 H HA 0.281 4.804 4.556 -0.055 0.000 0.367 134 H C -1.331 173.937 175.328 -0.099 0.000 1.144 134 H CA -0.845 55.175 56.048 -0.047 0.000 1.180 134 H CB 1.707 31.436 29.762 -0.056 0.000 1.758 134 H HN 0.239 nan 8.280 nan 0.000 0.541 135 L N 3.278 124.468 121.223 -0.055 0.000 2.305 135 L HA 0.520 4.828 4.340 -0.055 0.000 0.281 135 L C -1.146 175.647 176.870 -0.128 0.000 1.085 135 L CA -0.286 54.401 54.840 -0.256 0.000 0.813 135 L CB 0.633 42.441 42.059 -0.417 0.000 1.157 135 L HN 0.449 nan 8.230 nan 0.000 0.436 136 V N 6.505 126.318 119.914 -0.169 0.000 2.448 136 V HA 0.469 4.556 4.120 -0.055 0.000 0.295 136 V C -0.033 175.954 176.094 -0.178 0.000 1.025 136 V CA -0.636 61.572 62.300 -0.154 0.000 0.859 136 V CB 1.468 33.178 31.823 -0.188 0.000 0.988 136 V HN 0.641 nan 8.190 nan 0.000 0.431 137 L N 4.103 125.223 121.223 -0.173 0.000 2.329 137 L HA 0.971 5.279 4.340 -0.055 0.000 0.279 137 L C 0.102 176.808 176.870 -0.273 0.000 1.014 137 L CA -0.454 54.275 54.840 -0.185 0.000 0.814 137 L CB 1.823 43.792 42.059 -0.149 0.000 1.257 137 L HN 0.785 nan 8.230 nan 0.000 0.424 138 A N 1.833 124.518 122.820 -0.225 0.000 2.587 138 A HA 0.888 5.175 4.320 -0.055 0.000 0.293 138 A C -0.848 176.681 177.584 -0.091 0.000 1.087 138 A CA -0.515 51.366 52.037 -0.261 0.000 0.692 138 A CB 1.794 20.685 19.000 -0.181 0.000 1.291 138 A HN 0.960 nan 8.150 nan 0.000 0.407 139 C N -0.722 118.546 119.300 -0.053 0.000 3.293 139 C HA 0.943 5.370 4.460 -0.055 0.000 0.362 139 C C -0.794 174.410 174.990 0.357 0.000 1.539 139 C CA -0.599 58.508 59.018 0.148 0.000 1.201 139 C CB 0.679 28.442 27.740 0.037 0.000 1.770 139 C HN 1.598 nan 8.230 nan 0.000 0.440 140 H N -1.100 118.162 119.070 0.320 0.000 2.495 140 H HA 0.662 5.185 4.556 -0.055 0.000 0.348 140 H C -0.350 175.188 175.328 0.351 0.000 1.113 140 H CA -0.456 55.821 56.048 0.381 0.000 1.195 140 H CB 0.986 30.933 29.762 0.307 0.000 1.521 140 H HN 0.888 nan 8.280 nan 0.000 0.509 141 Y N 0.997 121.436 120.300 0.231 0.000 2.458 141 Y HA 0.192 4.709 4.550 -0.055 0.000 0.256 141 Y C -0.331 175.651 175.900 0.136 0.000 1.159 141 Y CA -0.862 57.306 58.100 0.113 0.000 1.261 141 Y CB 0.001 38.540 38.460 0.131 0.000 1.119 141 Y HN 0.670 nan 8.280 nan 0.000 0.524 142 D N 1.702 121.995 120.400 -0.180 0.000 2.329 142 D HA 0.241 4.848 4.640 -0.055 0.000 0.246 142 D C -0.298 176.108 176.300 0.177 0.000 1.111 142 D CA -0.050 53.904 54.000 -0.077 0.000 0.941 142 D CB 1.881 42.662 40.800 -0.032 0.000 1.169 142 D HN 0.288 nan 8.370 nan 0.000 0.441 143 S N -0.392 115.420 115.700 0.187 0.000 2.532 143 S HA 0.348 4.786 4.470 -0.055 0.000 0.301 143 S C -0.126 174.656 174.600 0.303 0.000 1.083 143 S CA -1.147 57.235 58.200 0.303 0.000 1.025 143 S CB 2.037 65.393 63.200 0.260 0.000 1.056 143 S HN 0.568 nan 8.310 nan 0.000 0.494 144 K N 1.394 121.976 120.400 0.303 0.000 2.451 144 K HA 0.026 4.313 4.320 -0.055 0.000 0.280 144 K C -0.795 175.662 176.600 -0.239 0.000 1.020 144 K CA -0.316 55.868 56.287 -0.172 0.000 1.008 144 K CB 0.107 32.208 32.500 -0.666 0.000 0.917 144 K HN 0.708 nan 8.250 nan 0.000 0.478 145 Y N 5.033 125.062 120.300 -0.451 0.000 2.442 145 Y HA 0.233 4.750 4.550 -0.055 0.000 0.330 145 Y C -1.346 174.149 175.900 -0.676 0.000 1.129 145 Y CA 0.143 57.969 58.100 -0.457 0.000 1.365 145 Y CB 0.261 38.416 38.460 -0.509 0.000 1.233 145 Y HN 0.436 nan 8.280 nan 0.000 0.529 146 F N 3.560 122.740 119.950 -1.283 0.000 2.588 146 F HA 0.287 4.781 4.527 -0.055 0.000 0.314 146 F C -0.233 175.065 175.800 -0.838 0.000 1.134 146 F CA -0.995 56.445 58.000 -0.933 0.000 0.961 146 F CB 1.581 40.320 39.000 -0.435 0.000 1.239 146 F HN 0.510 nan 8.300 nan 0.000 0.448 147 S N 1.623 117.117 115.700 -0.344 0.000 2.579 147 S HA 0.253 4.690 4.470 -0.055 0.000 0.275 147 S C -0.263 174.487 174.600 0.250 0.000 1.345 147 S CA -0.529 57.658 58.200 -0.022 0.000 1.031 147 S CB 0.037 63.331 63.200 0.155 0.000 0.892 147 S HN 0.687 nan 8.310 nan 0.000 0.529 148 H N 1.272 120.430 119.070 0.147 0.000 3.034 148 H HA 0.034 4.557 4.556 -0.055 0.000 0.324 148 H C -0.616 174.845 175.328 0.221 0.000 1.015 148 H CA 0.054 56.197 56.048 0.158 0.000 1.429 148 H CB 0.431 30.251 29.762 0.096 0.000 1.429 148 H HN 0.572 nan 8.280 nan 0.000 0.585 149 W N 3.984 125.344 121.300 0.100 0.000 2.475 149 W HA 0.085 4.713 4.660 -0.053 0.000 0.320 149 W C -0.313 176.219 176.519 0.022 0.000 1.022 149 W CA -0.911 56.456 57.345 0.037 0.000 1.240 149 W CB 0.766 30.220 29.460 -0.011 0.000 1.328 149 W HN 0.818 nan 8.180 nan 0.000 0.439 150 N N 4.347 122.977 118.700 -0.117 0.000 2.716 150 N HA -0.301 4.406 4.740 -0.055 0.000 0.250 150 N C 0.162 175.680 175.510 0.013 0.000 1.033 150 N CA 1.569 54.588 53.050 -0.051 0.000 0.727 150 N CB -1.140 37.366 38.487 0.031 0.000 0.950 150 N HN 0.547 nan 8.380 nan 0.000 0.541 151 N N -2.634 116.076 118.700 0.018 0.000 2.878 151 N HA -0.220 4.487 4.740 -0.055 0.000 0.247 151 N C -0.659 174.843 175.510 -0.014 0.000 1.021 151 N CA 1.202 54.257 53.050 0.008 0.000 0.873 151 N CB -0.672 37.813 38.487 -0.003 0.000 1.128 151 N HN 0.585 nan 8.380 nan 0.000 0.571 152 R N 0.391 120.909 120.500 0.031 0.000 2.540 152 R HA 0.662 4.969 4.340 -0.055 0.000 0.287 152 R C -0.100 176.184 176.300 -0.026 0.000 0.980 152 R CA -0.619 55.486 56.100 0.009 0.000 0.966 152 R CB 1.857 32.191 30.300 0.057 0.000 1.106 152 R HN -0.153 nan 8.270 nan 0.000 0.480 153 V N 3.218 123.088 119.914 -0.072 0.000 2.604 153 V HA 0.268 4.356 4.120 -0.055 0.000 0.305 153 V C -0.672 175.463 176.094 0.068 0.000 1.043 153 V CA -0.853 61.411 62.300 -0.060 0.000 0.888 153 V CB 1.650 33.347 31.823 -0.209 0.000 0.995 153 V HN 0.558 nan 8.190 nan 0.000 0.429 154 F N 5.480 125.451 119.950 0.036 0.000 2.472 154 F HA 0.420 4.913 4.527 -0.056 0.000 0.364 154 F C 0.903 176.751 175.800 0.080 0.000 1.090 154 F CA -0.063 57.962 58.000 0.043 0.000 1.188 154 F CB 1.398 40.493 39.000 0.158 0.000 1.105 154 F HN 0.330 nan 8.300 nan 0.000 0.536 155 V N 3.269 122.805 119.914 -0.629 0.000 3.477 155 V HA 0.389 4.476 4.120 -0.055 0.000 0.297 155 V C 0.948 176.657 176.094 -0.642 0.000 1.433 155 V CA 0.124 62.148 62.300 -0.461 0.000 1.052 155 V CB -0.344 31.336 31.823 -0.238 0.000 0.895 155 V HN 1.240 nan 8.190 nan 0.000 0.438 156 G N 1.417 109.402 108.800 -1.359 0.000 2.306 156 G HA2 -0.144 3.783 3.960 -0.055 0.000 0.274 156 G HA3 -0.144 3.783 3.960 -0.055 0.000 0.274 156 G C 1.001 175.741 174.900 -0.267 0.000 0.890 156 G CA 0.781 45.475 45.100 -0.675 0.000 1.298 156 G HN 1.422 nan 8.290 nan 0.000 0.445 157 A N 1.057 123.736 122.820 -0.234 0.000 1.902 157 A HA 0.042 4.329 4.320 -0.055 0.000 0.217 157 A C 2.625 180.156 177.584 -0.088 0.000 1.181 157 A CA 2.608 54.553 52.037 -0.152 0.000 0.623 157 A CB -0.512 18.415 19.000 -0.122 0.000 0.818 157 A HN 1.631 nan 8.150 nan 0.000 0.443 158 T N -3.685 110.856 114.554 -0.022 0.000 3.100 158 T HA 0.124 4.442 4.350 -0.055 0.000 0.253 158 T C 0.160 174.898 174.700 0.064 0.000 1.118 158 T CA 0.862 62.978 62.100 0.026 0.000 1.058 158 T CB 0.042 68.952 68.868 0.070 0.000 0.953 158 T HN 0.254 nan 8.240 nan 0.000 0.515 159 D N 0.691 121.135 120.400 0.074 0.000 2.405 159 D HA 0.411 5.018 4.640 -0.055 0.000 0.264 159 D C 0.115 176.464 176.300 0.082 0.000 1.240 159 D CA -0.627 53.483 54.000 0.183 0.000 0.893 159 D CB 0.418 41.422 40.800 0.341 0.000 1.198 159 D HN 0.272 nan 8.370 nan 0.000 0.514 160 G N 1.119 109.773 108.800 -0.242 0.000 4.828 160 G HA2 0.443 4.370 3.960 -0.055 0.000 0.294 160 G HA3 0.443 4.370 3.960 -0.055 0.000 0.294 160 G C 1.051 175.881 174.900 -0.116 0.000 1.288 160 G CA 0.143 45.125 45.100 -0.197 0.000 0.987 160 G HN 0.419 nan 8.290 nan 0.000 0.587 161 A N -0.160 122.603 122.820 -0.095 0.000 1.908 161 A HA 0.011 4.298 4.320 -0.055 0.000 0.218 161 A C 2.463 179.996 177.584 -0.085 0.000 1.181 161 A CA 1.899 53.886 52.037 -0.084 0.000 0.627 161 A CB -0.343 18.581 19.000 -0.127 0.000 0.818 161 A HN 0.369 nan 8.150 nan 0.000 0.445 162 V N 0.366 120.220 119.914 -0.100 0.000 2.261 162 V HA -0.152 3.935 4.120 -0.055 0.000 0.246 162 V C -0.067 176.008 176.094 -0.031 0.000 1.047 162 V CA 2.510 64.750 62.300 -0.099 0.000 1.015 162 V CB -1.412 30.356 31.823 -0.090 0.000 0.642 162 V HN 0.341 nan 8.190 nan 0.000 0.446 163 P HA -0.156 nan 4.420 nan 0.000 0.215 163 P C 1.871 179.190 177.300 0.031 0.000 1.157 163 P CA 1.856 64.970 63.100 0.022 0.000 0.874 163 P CB -0.204 31.521 31.700 0.041 0.000 0.790 164 C N -0.728 118.611 119.300 0.065 0.000 2.413 164 C HA -0.109 4.318 4.460 -0.055 0.000 0.276 164 C C 2.900 177.971 174.990 0.136 0.000 1.236 164 C CA 1.352 60.483 59.018 0.187 0.000 1.735 164 C CB -1.858 26.004 27.740 0.203 0.000 2.031 164 C HN 0.236 nan 8.230 nan 0.000 0.474 165 A N -0.074 122.771 122.820 0.041 0.000 1.972 165 A HA -0.164 4.123 4.320 -0.055 0.000 0.219 165 A C 2.118 179.712 177.584 0.018 0.000 1.169 165 A CA 1.784 53.826 52.037 0.009 0.000 0.635 165 A CB -0.548 18.413 19.000 -0.065 0.000 0.810 165 A HN 0.640 nan 8.150 nan 0.000 0.446 166 M N -1.503 118.107 119.600 0.018 0.000 2.175 166 M HA -0.102 4.346 4.480 -0.055 0.000 0.264 166 M C 2.345 178.660 176.300 0.025 0.000 1.063 166 M CA 1.589 56.905 55.300 0.026 0.000 1.119 166 M CB -0.382 32.233 32.600 0.024 0.000 1.377 166 M HN 0.402 nan 8.290 nan 0.000 0.415 167 M N -0.068 119.544 119.600 0.020 0.000 2.175 167 M HA -0.155 4.292 4.480 -0.055 0.000 0.264 167 M C 2.012 178.324 176.300 0.020 0.000 1.063 167 M CA 1.428 56.724 55.300 -0.007 0.000 1.119 167 M CB -0.244 32.295 32.600 -0.102 0.000 1.377 167 M HN 0.260 nan 8.290 nan 0.000 0.415 168 L N -0.554 120.694 121.223 0.041 0.000 2.056 168 L HA -0.189 4.119 4.340 -0.055 0.000 0.207 168 L C 2.474 179.335 176.870 -0.015 0.000 1.078 168 L CA 1.108 55.931 54.840 -0.028 0.000 0.749 168 L CB -0.708 41.303 42.059 -0.080 0.000 0.901 168 L HN 0.259 nan 8.230 nan 0.000 0.433 169 E N 1.012 121.221 120.200 0.015 0.000 2.110 169 E HA -0.241 4.076 4.350 -0.055 0.000 0.193 169 E C 2.109 178.739 176.600 0.050 0.000 0.988 169 E CA 1.222 57.644 56.400 0.036 0.000 0.804 169 E CB -0.303 29.428 29.700 0.052 0.000 0.745 169 E HN 0.417 nan 8.360 nan 0.000 0.458 170 L N -0.353 120.901 121.223 0.051 0.000 2.056 170 L HA -0.048 4.259 4.340 -0.055 0.000 0.207 170 L C 2.299 179.231 176.870 0.103 0.000 1.078 170 L CA 1.682 56.566 54.840 0.074 0.000 0.749 170 L CB -0.514 41.586 42.059 0.069 0.000 0.901 170 L HN 0.237 nan 8.230 nan 0.000 0.433 171 A N -0.015 122.859 122.820 0.090 0.000 1.902 171 A HA -0.260 4.027 4.320 -0.055 0.000 0.217 171 A C 2.489 180.165 177.584 0.153 0.000 1.181 171 A CA 1.884 54.018 52.037 0.162 0.000 0.623 171 A CB -0.676 18.303 19.000 -0.034 0.000 0.818 171 A HN 0.533 nan 8.150 nan 0.000 0.443 172 R N -0.512 120.034 120.500 0.077 0.000 2.066 172 R HA -0.049 4.258 4.340 -0.055 0.000 0.232 172 R C 2.358 178.705 176.300 0.078 0.000 1.131 172 R CA 1.363 57.504 56.100 0.069 0.000 0.955 172 R CB -0.424 29.899 30.300 0.037 0.000 0.851 172 R HN 0.423 nan 8.270 nan 0.000 0.432 173 A N 0.978 123.843 122.820 0.074 0.000 1.933 173 A HA -0.084 4.203 4.320 -0.055 0.000 0.218 173 A C 1.951 179.579 177.584 0.074 0.000 1.175 173 A CA 1.133 53.212 52.037 0.070 0.000 0.628 173 A CB -0.269 18.772 19.000 0.068 0.000 0.814 173 A HN 0.364 nan 8.150 nan 0.000 0.444 174 L N -0.802 120.476 121.223 0.092 0.000 2.628 174 L HA 0.076 4.383 4.340 -0.055 0.000 0.229 174 L C 1.566 178.492 176.870 0.092 0.000 1.137 174 L CA 0.208 55.101 54.840 0.089 0.000 0.909 174 L CB -0.200 41.919 42.059 0.100 0.000 1.137 174 L HN 0.261 nan 8.230 nan 0.000 0.470 175 D N 1.640 122.105 120.400 0.108 0.000 2.126 175 D HA -0.286 4.321 4.640 -0.055 0.000 0.190 175 D C 2.137 178.473 176.300 0.060 0.000 1.001 175 D CA 1.662 55.729 54.000 0.112 0.000 0.841 175 D CB 0.229 41.099 40.800 0.117 0.000 0.949 175 D HN 0.159 nan 8.370 nan 0.000 0.446 176 K N 0.035 120.463 120.400 0.047 0.000 2.063 176 K HA -0.194 4.093 4.320 -0.055 0.000 0.208 176 K C 2.068 178.678 176.600 0.016 0.000 1.048 176 K CA 1.392 57.696 56.287 0.027 0.000 0.928 176 K CB 0.023 32.538 32.500 0.026 0.000 0.713 176 K HN 0.061 nan 8.250 nan 0.000 0.442 177 K N 0.406 120.819 120.400 0.023 0.000 2.097 177 K HA -0.054 4.233 4.320 -0.055 0.000 0.205 177 K C 2.095 178.693 176.600 -0.003 0.000 1.050 177 K CA 1.099 57.395 56.287 0.014 0.000 0.938 177 K CB -0.032 32.484 32.500 0.026 0.000 0.718 177 K HN 0.142 nan 8.250 nan 0.000 0.442 178 L N 0.717 121.937 121.223 -0.004 0.000 2.141 178 L HA -0.139 4.168 4.340 -0.055 0.000 0.209 178 L C 2.283 179.091 176.870 -0.103 0.000 1.094 178 L CA 0.312 55.117 54.840 -0.059 0.000 0.763 178 L CB -0.373 41.653 42.059 -0.056 0.000 0.908 178 L HN 0.172 nan 8.230 nan 0.000 0.437 179 L N 0.336 121.520 121.223 -0.065 0.000 2.127 179 L HA -0.216 4.091 4.340 -0.055 0.000 0.211 179 L C 2.682 179.514 176.870 -0.064 0.000 1.089 179 L CA 2.065 56.863 54.840 -0.069 0.000 0.757 179 L CB -0.586 41.456 42.059 -0.029 0.000 0.899 179 L HN 0.353 nan 8.230 nan 0.000 0.434 180 S N -1.613 114.059 115.700 -0.047 0.000 2.547 180 S HA -0.108 4.329 4.470 -0.055 0.000 0.235 180 S C 1.755 176.322 174.600 -0.055 0.000 0.980 180 S CA 0.979 59.154 58.200 -0.040 0.000 0.941 180 S CB -0.792 62.394 63.200 -0.023 0.000 0.763 180 S HN 0.555 nan 8.310 nan 0.000 0.532 181 L N 0.280 121.454 121.223 -0.082 0.000 2.509 181 L HA 0.252 4.559 4.340 -0.055 0.000 0.222 181 L C 1.539 178.349 176.870 -0.099 0.000 1.123 181 L CA 0.114 54.896 54.840 -0.096 0.000 0.856 181 L CB -0.218 41.763 42.059 -0.131 0.000 0.985 181 L HN 0.273 nan 8.230 nan 0.000 0.456 190 D N 2.442 122.773 120.400 -0.116 0.000 2.671 190 D HA 0.257 4.864 4.640 -0.055 0.000 0.228 190 D C -0.817 175.358 176.300 -0.209 0.000 1.102 190 D CA 0.095 53.995 54.000 -0.167 0.000 1.044 190 D CB -0.107 40.568 40.800 -0.208 0.000 1.113 190 D HN 0.217 nan 8.370 nan 0.000 0.480 191 L N 1.128 122.228 121.223 -0.205 0.000 2.385 191 L HA 0.599 4.906 4.340 -0.055 0.000 0.273 191 L C -0.661 176.052 176.870 -0.262 0.000 0.990 191 L CA -0.225 54.469 54.840 -0.244 0.000 0.821 191 L CB 1.835 43.774 42.059 -0.200 0.000 1.279 191 L HN 0.048 nan 8.230 nan 0.000 0.412 192 S N 3.275 118.733 115.700 -0.402 0.000 2.998 192 S HA 0.797 5.234 4.470 -0.055 0.000 0.323 192 S C -1.764 172.770 174.600 -0.109 0.000 1.141 192 S CA -0.481 57.553 58.200 -0.276 0.000 0.873 192 S CB 0.964 63.992 63.200 -0.287 0.000 1.315 192 S HN 0.692 nan 8.310 nan 0.000 0.637 193 L N 1.985 123.232 121.223 0.040 0.000 2.362 193 L HA 0.711 5.018 4.340 -0.055 0.000 0.271 193 L C -0.804 176.210 176.870 0.239 0.000 1.002 193 L CA -0.040 54.873 54.840 0.120 0.000 0.818 193 L CB 1.758 43.854 42.059 0.062 0.000 1.298 193 L HN 0.769 nan 8.230 nan 0.000 0.420 194 Q N 3.517 123.427 119.800 0.183 0.000 2.359 194 Q HA 0.682 4.989 4.340 -0.055 0.000 0.274 194 Q C -2.142 173.883 176.000 0.040 0.000 1.074 194 Q CA -0.705 55.175 55.803 0.128 0.000 0.810 194 Q CB 2.081 30.767 28.738 -0.086 0.000 1.342 194 Q HN 0.735 nan 8.270 nan 0.000 0.427 195 L N 4.257 125.480 121.223 -0.001 0.000 2.362 195 L HA 0.624 4.932 4.340 -0.055 0.000 0.275 195 L C -0.803 175.858 176.870 -0.349 0.000 0.998 195 L CA -0.762 53.929 54.840 -0.249 0.000 0.820 195 L CB 1.872 43.744 42.059 -0.311 0.000 1.270 195 L HN 0.584 nan 8.230 nan 0.000 0.415 196 I N 2.512 122.745 120.570 -0.562 0.000 2.465 196 I HA 0.378 4.515 4.170 -0.055 0.000 0.291 196 I C -1.096 174.561 176.117 -0.767 0.000 1.014 196 I CA -0.264 60.683 61.300 -0.589 0.000 1.093 196 I CB 1.929 39.457 38.000 -0.788 0.000 1.267 196 I HN 0.356 nan 8.210 nan 0.000 0.431 197 F N 5.872 125.655 119.950 -0.280 0.000 2.325 197 F HA 0.445 4.940 4.527 -0.054 0.000 0.369 197 F C -0.156 175.754 175.800 0.182 0.000 1.095 197 F CA -0.596 57.383 58.000 -0.035 0.000 1.082 197 F CB 0.573 39.538 39.000 -0.058 0.000 1.289 197 F HN 0.177 nan 8.300 nan 0.000 0.462 198 F N 1.656 121.875 119.950 0.448 0.000 2.471 198 F HA 0.197 4.691 4.527 -0.055 0.000 0.353 198 F C 0.699 176.738 175.800 0.398 0.000 1.113 198 F CA -0.258 57.992 58.000 0.417 0.000 1.262 198 F CB 0.411 39.597 39.000 0.311 0.000 1.146 198 F HN 0.360 nan 8.300 nan 0.000 0.578 199 D N 0.330 121.072 120.400 0.570 0.000 2.326 199 D HA 0.399 5.006 4.640 -0.055 0.000 0.251 199 D C 0.715 177.235 176.300 0.366 0.000 1.023 199 D CA 0.089 54.233 54.000 0.240 0.000 0.966 199 D CB 1.557 42.555 40.800 0.329 0.000 1.156 199 D HN 0.724 nan 8.370 nan 0.000 0.494 200 G N 1.843 110.844 108.800 0.336 0.000 2.341 200 G HA2 -0.308 3.619 3.960 -0.055 0.000 0.292 200 G HA3 -0.308 3.619 3.960 -0.055 0.000 0.292 200 G C 0.899 175.949 174.900 0.252 0.000 1.021 200 G CA 0.868 46.207 45.100 0.398 0.000 0.905 200 G HN 0.591 nan 8.290 nan 0.000 0.508 201 E N -0.086 120.184 120.200 0.116 0.000 2.106 201 E HA -0.085 4.232 4.350 -0.055 0.000 0.192 201 E C 0.981 177.544 176.600 -0.061 0.000 0.984 201 E CA 0.832 57.199 56.400 -0.054 0.000 0.806 201 E CB 0.062 29.559 29.700 -0.339 0.000 0.750 201 E HN 0.681 nan 8.360 nan 0.000 0.458 202 E N 0.499 120.661 120.200 -0.064 0.000 2.366 202 E HA 0.300 4.617 4.350 -0.055 0.000 0.266 202 E C -0.366 176.206 176.600 -0.047 0.000 1.051 202 E CA -0.118 56.242 56.400 -0.067 0.000 0.884 202 E CB 1.160 30.776 29.700 -0.140 0.000 1.006 202 E HN 0.190 nan 8.360 nan 0.000 0.417 203 A N 2.036 124.849 122.820 -0.012 0.000 2.407 203 A HA 0.186 4.473 4.320 -0.055 0.000 0.248 203 A C 0.398 177.946 177.584 -0.059 0.000 1.082 203 A CA -0.205 51.854 52.037 0.036 0.000 0.785 203 A CB -0.010 19.030 19.000 0.067 0.000 1.020 203 A HN 0.614 nan 8.150 nan 0.000 0.489 204 F N 0.682 120.710 119.950 0.130 0.000 2.367 204 F HA 0.047 4.542 4.527 -0.054 0.000 0.298 204 F C 1.255 177.061 175.800 0.011 0.000 1.094 204 F CA 1.003 59.068 58.000 0.109 0.000 1.409 204 F CB -0.152 38.969 39.000 0.202 0.000 1.064 204 F HN 0.393 nan 8.300 nan 0.000 0.528 205 L N -2.182 119.101 121.223 0.100 0.000 2.695 205 L HA 0.282 4.589 4.340 -0.055 0.000 0.211 205 L C 0.241 177.009 176.870 -0.170 0.000 1.839 205 L CA -0.839 53.967 54.840 -0.057 0.000 2.948 205 L CB -0.347 41.697 42.059 -0.024 0.000 2.799 205 L HN -0.210 nan 8.230 nan 0.000 0.731 206 H N -1.349 117.751 119.070 0.050 0.000 2.525 206 H HA 0.094 4.618 4.556 -0.054 0.000 0.340 206 H C -1.182 174.233 175.328 0.145 0.000 1.168 206 H CA -0.969 55.149 56.048 0.116 0.000 1.247 206 H CB 1.221 31.073 29.762 0.151 0.000 1.568 206 H HN 0.355 nan 8.280 nan 0.000 0.536 207 W N 2.788 124.236 121.300 0.247 0.000 2.409 207 W HA 0.099 4.728 4.660 -0.051 0.000 0.338 207 W C -0.198 176.384 176.519 0.104 0.000 1.273 207 W CA 0.736 58.172 57.345 0.151 0.000 1.299 207 W CB 0.273 29.835 29.460 0.171 0.000 1.192 207 W HN 0.474 nan 8.180 nan 0.000 0.565 208 S N 4.277 119.192 115.700 -1.307 0.000 2.570 208 S HA 0.477 4.914 4.470 -0.055 0.000 0.270 208 S C -2.290 171.315 174.600 -1.658 0.000 1.149 208 S CA -1.361 55.982 58.200 -1.427 0.000 0.837 208 S CB 2.162 65.035 63.200 -0.545 0.000 1.124 208 S HN 0.267 nan 8.310 nan 0.000 0.465 209 P HA -0.094 nan 4.420 nan 0.000 0.216 209 P C 1.046 178.101 177.300 -0.408 0.000 1.150 209 P CA 1.378 64.150 63.100 -0.546 0.000 0.843 209 P CB 0.099 31.653 31.700 -0.243 0.000 0.787 210 Q N -1.519 118.058 119.800 -0.372 0.000 2.408 210 Q HA 0.033 4.340 4.340 -0.055 0.000 0.205 210 Q C 0.180 175.994 176.000 -0.310 0.000 0.919 210 Q CA 0.710 56.350 55.803 -0.272 0.000 0.932 210 Q CB -0.220 28.427 28.738 -0.151 0.000 1.058 210 Q HN 0.252 nan 8.270 nan 0.000 0.517 211 D N 1.029 121.211 120.400 -0.364 0.000 2.460 211 D HA 0.311 4.918 4.640 -0.055 0.000 0.268 211 D C -1.064 175.037 176.300 -0.332 0.000 1.153 211 D CA -0.243 53.633 54.000 -0.207 0.000 0.929 211 D CB 0.054 40.842 40.800 -0.020 0.000 1.015 211 D HN 0.056 nan 8.370 nan 0.000 0.502 212 S N 1.008 116.324 115.700 -0.640 0.000 2.719 212 S HA 0.149 4.586 4.470 -0.055 0.000 0.272 212 S C -0.238 174.057 174.600 -0.510 0.000 0.964 212 S CA -0.882 57.092 58.200 -0.376 0.000 0.944 212 S CB -0.291 62.854 63.200 -0.092 0.000 1.199 212 S HN 0.452 nan 8.310 nan 0.000 0.461 213 L N 0.298 121.385 121.223 -0.227 0.000 3.742 213 L HA -0.280 4.027 4.340 -0.055 0.000 0.431 213 L C 0.886 177.609 176.870 -0.245 0.000 1.220 213 L CA 0.681 55.400 54.840 -0.203 0.000 0.863 213 L CB -2.334 39.617 42.059 -0.181 0.000 1.751 213 L HN 0.810 nan 8.230 nan 0.000 0.922 214 Y N 0.440 120.659 120.300 -0.134 0.000 2.114 214 Y HA -0.162 4.356 4.550 -0.054 0.000 0.284 214 Y C 2.464 178.342 175.900 -0.037 0.000 1.143 214 Y CA 2.089 60.061 58.100 -0.214 0.000 1.135 214 Y CB -0.480 37.537 38.460 -0.738 0.000 0.980 214 Y HN 0.375 nan 8.280 nan 0.000 0.499 215 G N -0.821 108.158 108.800 0.297 0.000 2.402 215 G HA2 -0.255 3.672 3.960 -0.055 0.000 0.216 215 G HA3 -0.255 3.672 3.960 -0.055 0.000 0.216 215 G C 1.827 176.863 174.900 0.227 0.000 1.162 215 G CA 1.324 46.696 45.100 0.453 0.000 0.777 215 G HN 0.485 nan 8.290 nan 0.000 0.539 216 S N 0.437 116.081 115.700 -0.094 0.000 2.387 216 S HA 0.017 4.454 4.470 -0.055 0.000 0.226 216 S C 2.231 176.671 174.600 -0.267 0.000 1.026 216 S CA 0.785 58.795 58.200 -0.316 0.000 0.972 216 S CB -0.270 62.469 63.200 -0.768 0.000 0.814 216 S HN 0.397 nan 8.310 nan 0.000 0.477 217 R N 0.258 120.606 120.500 -0.253 0.000 2.075 217 R HA -0.076 4.231 4.340 -0.055 0.000 0.232 217 R C 2.479 178.609 176.300 -0.285 0.000 1.126 217 R CA 1.633 57.563 56.100 -0.282 0.000 0.963 217 R CB -0.584 29.579 30.300 -0.229 0.000 0.858 217 R HN 0.688 nan 8.270 nan 0.000 0.435 218 H N 0.698 119.537 119.070 -0.385 0.000 2.293 218 H HA -0.120 4.403 4.556 -0.055 0.000 0.300 218 H C 1.905 177.016 175.328 -0.360 0.000 1.082 218 H CA 1.651 57.385 56.048 -0.523 0.000 1.308 218 H CB -0.164 28.866 29.762 -1.219 0.000 1.375 218 H HN 0.060 nan 8.280 nan 0.000 0.495 219 L N 0.536 121.627 121.223 -0.221 0.000 2.046 219 L HA -0.000 4.307 4.340 -0.055 0.000 0.208 219 L C 2.490 179.248 176.870 -0.188 0.000 1.077 219 L CA 1.922 56.716 54.840 -0.076 0.000 0.747 219 L CB -1.359 40.935 42.059 0.392 0.000 0.896 219 L HN 0.461 nan 8.230 nan 0.000 0.432 220 A N -0.483 122.056 122.820 -0.468 0.000 1.883 220 A HA -0.162 4.125 4.320 -0.055 0.000 0.217 220 A C 2.456 179.762 177.584 -0.463 0.000 1.186 220 A CA 2.027 53.548 52.037 -0.859 0.000 0.624 220 A CB -1.208 16.949 19.000 -1.406 0.000 0.822 220 A HN 0.557 nan 8.150 nan 0.000 0.444 221 A N -0.511 122.063 122.820 -0.410 0.000 1.933 221 A HA -0.156 4.131 4.320 -0.055 0.000 0.218 221 A C 2.145 179.564 177.584 -0.275 0.000 1.175 221 A CA 1.979 53.830 52.037 -0.309 0.000 0.628 221 A CB -0.425 18.403 19.000 -0.286 0.000 0.814 221 A HN 0.567 nan 8.150 nan 0.000 0.444 222 K N -0.856 119.334 120.400 -0.350 0.000 2.057 222 K HA -0.059 4.228 4.320 -0.055 0.000 0.206 222 K C 2.045 178.551 176.600 -0.157 0.000 1.050 222 K CA 1.580 57.700 56.287 -0.277 0.000 0.935 222 K CB -0.232 32.036 32.500 -0.385 0.000 0.715 222 K HN 0.497 nan 8.250 nan 0.000 0.439 223 M N 0.064 119.587 119.600 -0.129 0.000 2.229 223 M HA -0.076 4.371 4.480 -0.055 0.000 0.264 223 M C 2.230 178.472 176.300 -0.096 0.000 1.063 223 M CA 1.341 56.602 55.300 -0.066 0.000 1.114 223 M CB -0.102 32.512 32.600 0.024 0.000 1.387 223 M HN 0.237 nan 8.290 nan 0.000 0.420 224 A N 0.098 122.834 122.820 -0.139 0.000 2.019 224 A HA -0.106 4.181 4.320 -0.055 0.000 0.219 224 A C 2.039 179.547 177.584 -0.127 0.000 1.164 224 A CA 1.837 53.780 52.037 -0.157 0.000 0.644 224 A CB -0.584 18.317 19.000 -0.165 0.000 0.805 224 A HN 0.557 nan 8.150 nan 0.000 0.449 225 S N -1.524 114.113 115.700 -0.105 0.000 2.574 225 S HA 0.260 4.697 4.470 -0.055 0.000 0.242 225 S C 0.049 174.625 174.600 -0.039 0.000 0.982 225 S CA -0.103 58.055 58.200 -0.069 0.000 0.977 225 S CB -0.146 63.011 63.200 -0.073 0.000 0.814 225 S HN 0.167 nan 8.310 nan 0.000 0.464 226 T N 4.761 119.296 114.554 -0.032 0.000 2.791 226 T HA 0.487 4.804 4.350 -0.055 0.000 0.288 226 T C -2.948 171.784 174.700 0.053 0.000 0.999 226 T CA -1.494 60.612 62.100 0.009 0.000 0.952 226 T CB 1.486 70.357 68.868 0.006 0.000 0.938 226 T HN 0.080 nan 8.240 nan 0.000 0.444 227 P HA 0.255 nan 4.420 nan 0.000 0.268 227 P C -0.775 176.649 177.300 0.206 0.000 1.205 227 P CA -0.008 63.165 63.100 0.121 0.000 0.771 227 P CB 0.368 32.122 31.700 0.091 0.000 0.858 228 H N 2.078 121.230 119.070 0.137 0.000 3.029 228 H HA 0.389 4.912 4.556 -0.055 0.000 0.358 228 H C -2.801 172.686 175.328 0.265 0.000 1.129 228 H CA -1.879 54.264 56.048 0.159 0.000 1.230 228 H CB 1.632 31.492 29.762 0.164 0.000 1.827 228 H HN 0.205 nan 8.280 nan 0.000 0.530 229 P HA 0.184 nan 4.420 nan 0.000 0.275 229 P C -2.596 174.587 177.300 -0.195 0.000 1.266 229 P CA -1.578 61.070 63.100 -0.754 0.000 0.793 229 P CB -0.215 31.111 31.700 -0.624 0.000 1.074 230 P HA -0.019 nan 4.420 nan 0.000 0.260 230 P C 1.029 178.321 177.300 -0.013 0.000 1.172 230 P CA 2.002 65.096 63.100 -0.010 0.000 0.760 230 P CB -0.558 31.139 31.700 -0.004 0.000 0.773 231 G N 2.059 110.869 108.800 0.016 0.000 2.195 231 G HA2 -0.197 3.730 3.960 -0.055 0.000 0.246 231 G HA3 -0.197 3.730 3.960 -0.055 0.000 0.246 231 G C 0.481 175.402 174.900 0.035 0.000 0.984 231 G CA -0.054 45.057 45.100 0.019 0.000 0.633 231 G HN 0.844 nan 8.290 nan 0.000 0.525 232 A N -0.007 122.843 122.820 0.050 0.000 2.483 232 A HA 0.631 4.918 4.320 -0.055 0.000 0.238 232 A C 1.371 179.007 177.584 0.086 0.000 1.070 232 A CA 1.203 53.294 52.037 0.090 0.000 0.770 232 A CB 0.172 19.263 19.000 0.151 0.000 1.008 232 A HN 0.510 nan 8.150 nan 0.000 0.497 233 R N 1.641 122.194 120.500 0.087 0.000 2.080 233 R HA 0.059 4.367 4.340 -0.055 0.000 0.222 233 R C 1.364 177.709 176.300 0.075 0.000 1.107 233 R CA 1.186 57.327 56.100 0.069 0.000 0.980 233 R CB 0.209 30.543 30.300 0.057 0.000 0.879 233 R HN 0.782 nan 8.270 nan 0.000 0.439 234 G N 0.487 109.344 108.800 0.095 0.000 4.165 234 G HA2 0.053 3.980 3.960 -0.055 0.000 0.287 234 G HA3 0.053 3.980 3.960 -0.055 0.000 0.287 234 G C -0.280 174.715 174.900 0.158 0.000 1.019 234 G CA -0.196 44.962 45.100 0.096 0.000 0.806 234 G HN 0.241 nan 8.290 nan 0.000 0.447 235 T N -1.126 113.564 114.554 0.227 0.000 2.885 235 T HA 0.727 5.044 4.350 -0.055 0.000 0.285 235 T C 0.113 174.998 174.700 0.308 0.000 1.019 235 T CA -0.216 62.134 62.100 0.417 0.000 1.010 235 T CB 2.155 71.240 68.868 0.361 0.000 1.022 235 T HN 0.420 nan 8.240 nan 0.000 0.466 236 S N 1.619 117.368 115.700 0.081 0.000 2.766 236 S HA 0.353 4.790 4.470 -0.055 0.000 0.307 236 S C 1.066 175.703 174.600 0.062 0.000 1.121 236 S CA -0.955 57.209 58.200 -0.060 0.000 0.980 236 S CB 1.369 64.368 63.200 -0.336 0.000 1.159 236 S HN 0.759 nan 8.310 nan 0.000 0.546 237 Q N -0.274 119.546 119.800 0.033 0.000 2.226 237 Q HA 0.014 4.321 4.340 -0.055 0.000 0.204 237 Q C 1.774 177.770 176.000 -0.006 0.000 0.975 237 Q CA 1.191 56.968 55.803 -0.044 0.000 0.866 237 Q CB -0.548 28.115 28.738 -0.124 0.000 0.915 237 Q HN 0.623 nan 8.270 nan 0.000 0.440 238 L N -0.578 120.604 121.223 -0.068 0.000 2.141 238 L HA -0.180 4.127 4.340 -0.055 0.000 0.209 238 L C 1.861 178.770 176.870 0.065 0.000 1.094 238 L CA 1.288 56.122 54.840 -0.010 0.000 0.763 238 L CB -0.534 41.484 42.059 -0.069 0.000 0.908 238 L HN 0.403 nan 8.230 nan 0.000 0.437 239 H N -0.929 118.199 119.070 0.096 0.000 2.423 239 H HA -0.076 4.447 4.556 -0.055 0.000 0.297 239 H C 2.216 177.649 175.328 0.176 0.000 1.075 239 H CA 0.601 56.666 56.048 0.028 0.000 1.342 239 H CB -0.013 29.681 29.762 -0.113 0.000 1.395 239 H HN 0.371 nan 8.280 nan 0.000 0.530 240 G N 0.335 109.428 108.800 0.489 0.000 2.598 240 G HA2 -0.074 3.853 3.960 -0.055 0.000 0.215 240 G HA3 -0.074 3.853 3.960 -0.055 0.000 0.215 240 G C 0.570 175.660 174.900 0.317 0.000 1.131 240 G CA -0.145 45.313 45.100 0.597 0.000 0.785 240 G HN 0.208 nan 8.290 nan 0.000 0.539 241 M N 1.498 121.215 119.600 0.195 0.000 2.264 241 M HA 0.168 4.615 4.480 -0.055 0.000 0.340 241 M C 0.447 176.805 176.300 0.095 0.000 1.420 241 M CA -0.305 55.057 55.300 0.102 0.000 1.254 241 M CB 1.150 33.782 32.600 0.054 0.000 1.575 241 M HN -0.069 nan 8.290 nan 0.000 0.452 242 D N 2.070 122.513 120.400 0.073 0.000 2.104 242 D HA 0.002 4.610 4.640 -0.055 0.000 0.194 242 D C -0.201 176.109 176.300 0.016 0.000 0.994 242 D CA 1.387 55.428 54.000 0.067 0.000 0.830 242 D CB 0.342 41.166 40.800 0.039 0.000 0.959 242 D HN 0.379 nan 8.370 nan 0.000 0.452 243 L N -0.770 120.395 121.223 -0.096 0.000 2.592 243 L HA 0.365 4.672 4.340 -0.055 0.000 0.258 243 L C -2.218 174.557 176.870 -0.159 0.000 0.926 243 L CA -0.866 53.900 54.840 -0.124 0.000 0.885 243 L CB 1.650 43.546 42.059 -0.272 0.000 1.380 243 L HN -0.161 nan 8.230 nan 0.000 0.415 244 L N 5.535 126.689 121.223 -0.116 0.000 2.276 244 L HA 0.683 4.990 4.340 -0.055 0.000 0.286 244 L C -1.187 175.619 176.870 -0.107 0.000 1.024 244 L CA -0.223 54.525 54.840 -0.153 0.000 0.826 244 L CB 1.483 43.427 42.059 -0.193 0.000 1.211 244 L HN 0.397 nan 8.230 nan 0.000 0.422 245 V N 6.641 126.475 119.914 -0.132 0.000 2.334 245 V HA 0.319 4.406 4.120 -0.055 0.000 0.267 245 V C -0.177 175.876 176.094 -0.067 0.000 1.040 245 V CA -0.456 61.777 62.300 -0.111 0.000 0.866 245 V CB 1.054 32.767 31.823 -0.183 0.000 1.019 245 V HN 0.624 nan 8.190 nan 0.000 0.468 246 L N 7.063 128.292 121.223 0.010 0.000 2.287 246 L HA 0.622 4.929 4.340 -0.055 0.000 0.287 246 L C -0.710 176.254 176.870 0.158 0.000 1.022 246 L CA -0.067 54.822 54.840 0.081 0.000 0.814 246 L CB 1.241 43.346 42.059 0.077 0.000 1.217 246 L HN 0.414 nan 8.230 nan 0.000 0.420 247 L N 5.241 126.533 121.223 0.115 0.000 2.289 247 L HA 0.669 4.976 4.340 -0.055 0.000 0.285 247 L C -0.433 176.550 176.870 0.188 0.000 1.049 247 L CA 0.023 54.938 54.840 0.126 0.000 0.804 247 L CB 1.330 43.422 42.059 0.055 0.000 1.195 247 L HN 0.597 nan 8.230 nan 0.000 0.428 248 D N 2.117 122.642 120.400 0.208 0.000 2.706 248 D HA 0.441 5.048 4.640 -0.055 0.000 0.225 248 D C -0.327 176.057 176.300 0.141 0.000 1.241 248 D CA -0.444 53.682 54.000 0.210 0.000 0.784 248 D CB 1.450 42.424 40.800 0.290 0.000 1.521 248 D HN 0.395 nan 8.370 nan 0.000 0.461 249 L N 1.458 122.754 121.223 0.121 0.000 3.634 249 L HA -0.218 4.089 4.340 -0.055 0.000 0.423 249 L C -0.362 176.545 176.870 0.063 0.000 1.253 249 L CA 0.520 55.399 54.840 0.065 0.000 0.885 249 L CB -1.894 40.120 42.059 -0.075 0.000 1.789 249 L HN 0.387 nan 8.230 nan 0.000 0.904 250 I N -0.257 120.368 120.570 0.092 0.000 2.412 250 I HA 0.599 4.736 4.170 -0.055 0.000 0.296 250 I C 1.220 177.370 176.117 0.054 0.000 0.987 250 I CA 0.558 61.917 61.300 0.097 0.000 1.180 250 I CB 1.650 39.741 38.000 0.151 0.000 1.340 250 I HN 0.299 nan 8.210 nan 0.000 0.455 251 G N 3.843 112.667 108.800 0.041 0.000 2.738 251 G HA2 -0.047 3.880 3.960 -0.055 0.000 0.195 251 G HA3 -0.047 3.880 3.960 -0.055 0.000 0.195 251 G C 0.153 175.088 174.900 0.058 0.000 1.001 251 G CA -0.012 45.118 45.100 0.050 0.000 0.759 251 G HN 0.836 nan 8.290 nan 0.000 0.494 252 A N 0.761 123.601 122.820 0.034 0.000 2.287 252 A HA 0.804 5.091 4.320 -0.055 0.000 0.273 252 A C -2.202 175.391 177.584 0.016 0.000 1.091 252 A CA -0.985 51.074 52.037 0.037 0.000 0.817 252 A CB 0.229 19.249 19.000 0.035 0.000 1.069 252 A HN 0.121 nan 8.150 nan 0.000 0.492 253 P HA 0.155 nan 4.420 nan 0.000 0.272 253 P C -0.621 176.693 177.300 0.023 0.000 1.223 253 P CA -0.095 63.030 63.100 0.041 0.000 0.784 253 P CB 0.236 31.965 31.700 0.048 0.000 0.923 254 N N -1.292 117.445 118.700 0.062 0.000 2.714 254 N HA -0.120 4.587 4.740 -0.055 0.000 0.252 254 N C -2.014 173.497 175.510 0.001 0.000 1.014 254 N CA 0.421 53.516 53.050 0.074 0.000 0.735 254 N CB -1.759 36.751 38.487 0.039 0.000 0.924 254 N HN 0.432 nan 8.380 nan 0.000 0.540 255 P HA 0.146 nan 4.420 nan 0.000 0.271 255 P C -0.120 177.027 177.300 -0.255 0.000 1.218 255 P CA 0.249 63.170 63.100 -0.297 0.000 0.780 255 P CB 0.852 32.227 31.700 -0.540 0.000 0.901 256 T N -0.605 113.744 114.554 -0.341 0.000 2.847 256 T HA 0.543 4.860 4.350 -0.055 0.000 0.291 256 T C -0.602 173.961 174.700 -0.229 0.000 0.998 256 T CA -0.599 61.420 62.100 -0.134 0.000 0.967 256 T CB -0.064 68.823 68.868 0.031 0.000 0.954 256 T HN 0.068 nan 8.240 nan 0.000 0.441 257 F N 5.269 125.220 119.950 0.002 0.000 2.405 257 F HA 0.488 4.982 4.527 -0.054 0.000 0.355 257 F C -1.865 173.951 175.800 0.027 0.000 1.121 257 F CA -2.251 55.773 58.000 0.039 0.000 1.112 257 F CB 1.592 40.620 39.000 0.048 0.000 1.126 257 F HN 0.384 nan 8.300 nan 0.000 0.481 258 P HA 0.103 nan 4.420 nan 0.000 0.283 258 P C -1.147 175.487 177.300 -1.111 0.000 1.271 258 P CA -0.773 61.671 63.100 -1.094 0.000 0.841 258 P CB 1.236 32.031 31.700 -1.509 0.000 1.122 259 N N 0.977 118.812 118.700 -1.442 0.000 2.663 259 N HA 0.127 4.834 4.740 -0.055 0.000 0.250 259 N C 0.514 175.565 175.510 -0.764 0.000 1.129 259 N CA -0.363 51.842 53.050 -1.408 0.000 0.995 259 N CB -0.368 37.209 38.487 -1.517 0.000 1.324 259 N HN 0.205 nan 8.380 nan 0.000 0.512 260 F N 1.952 121.564 119.950 -0.564 0.000 2.186 260 F HA 0.059 4.559 4.527 -0.045 0.000 0.299 260 F C 0.145 175.460 175.800 -0.808 0.000 1.090 260 F CA 0.731 58.265 58.000 -0.776 0.000 1.307 260 F CB 0.115 38.320 39.000 -1.325 0.000 1.019 260 F HN 0.300 nan 8.300 nan 0.000 0.489 261 F N -0.210 119.859 119.950 0.200 0.000 2.529 261 F HA 0.361 4.858 4.527 -0.049 0.000 0.320 261 F C -1.652 174.211 175.800 0.105 0.000 1.118 261 F CA -3.135 54.957 58.000 0.154 0.000 0.915 261 F CB 0.795 39.901 39.000 0.176 0.000 1.161 261 F HN -0.361 nan 8.300 nan 0.000 0.445 262 P HA -0.159 nan 4.420 nan 0.000 0.220 262 P C 0.706 178.110 177.300 0.174 0.000 1.148 262 P CA 1.419 64.616 63.100 0.161 0.000 0.803 262 P CB 0.112 31.883 31.700 0.117 0.000 0.782 263 N N 0.009 118.834 118.700 0.209 0.000 2.461 263 N HA -0.049 4.658 4.740 -0.055 0.000 0.188 263 N C 0.881 176.540 175.510 0.248 0.000 1.134 263 N CA 0.733 53.889 53.050 0.177 0.000 0.878 263 N CB -0.868 37.697 38.487 0.131 0.000 0.972 263 N HN 0.169 nan 8.380 nan 0.000 0.456 264 S N -3.082 112.809 115.700 0.318 0.000 2.780 264 S HA 0.530 4.967 4.470 -0.055 0.000 0.248 264 S C 1.511 176.346 174.600 0.392 0.000 1.036 264 S CA -0.094 58.367 58.200 0.434 0.000 1.061 264 S CB 0.068 63.542 63.200 0.457 0.000 1.037 264 S HN 0.310 nan 8.310 nan 0.000 0.584 265 A N 3.939 126.914 122.820 0.259 0.000 1.908 265 A HA -0.172 4.115 4.320 -0.055 0.000 0.218 265 A C 2.329 180.025 177.584 0.186 0.000 1.181 265 A CA 1.690 53.847 52.037 0.201 0.000 0.627 265 A CB -0.813 18.247 19.000 0.100 0.000 0.818 265 A HN 0.751 nan 8.150 nan 0.000 0.445 266 R N -1.860 118.667 120.500 0.046 0.000 2.193 266 R HA -0.147 4.160 4.340 -0.055 0.000 0.229 266 R C 1.765 177.972 176.300 -0.154 0.000 1.110 266 R CA 1.440 57.466 56.100 -0.124 0.000 0.988 266 R CB -0.529 29.581 30.300 -0.318 0.000 0.871 266 R HN 0.670 nan 8.270 nan 0.000 0.458 267 W N 0.084 121.548 121.300 0.274 0.000 2.523 267 W HA 0.107 4.733 4.660 -0.055 0.000 0.278 267 W C 1.911 178.591 176.519 0.267 0.000 1.236 267 W CA -0.395 57.168 57.345 0.363 0.000 1.306 267 W CB -0.231 29.505 29.460 0.459 0.000 1.101 267 W HN -0.028 nan 8.180 nan 0.000 0.577 268 F N 1.904 122.014 119.950 0.267 0.000 2.134 268 F HA -0.207 4.287 4.527 -0.056 0.000 0.299 268 F C 2.093 177.935 175.800 0.070 0.000 1.097 268 F CA 2.042 60.109 58.000 0.112 0.000 1.264 268 F CB -0.385 38.686 39.000 0.119 0.000 1.001 268 F HN -0.147 nan 8.300 nan 0.000 0.479 269 E N -0.330 120.020 120.200 0.251 0.000 2.118 269 E HA -0.216 4.101 4.350 -0.055 0.000 0.195 269 E C 2.263 178.884 176.600 0.034 0.000 0.992 269 E CA 0.783 57.259 56.400 0.127 0.000 0.804 269 E CB -0.063 29.701 29.700 0.106 0.000 0.741 269 E HN 0.233 nan 8.360 nan 0.000 0.458 270 R N 0.421 120.980 120.500 0.099 0.000 2.075 270 R HA -0.074 4.233 4.340 -0.055 0.000 0.232 270 R C 2.410 178.766 176.300 0.093 0.000 1.126 270 R CA 0.809 56.999 56.100 0.150 0.000 0.963 270 R CB -0.776 29.744 30.300 0.365 0.000 0.858 270 R HN 0.262 nan 8.270 nan 0.000 0.435 271 L N 0.954 122.143 121.223 -0.057 0.000 2.042 271 L HA -0.227 4.080 4.340 -0.055 0.000 0.210 271 L C 2.611 179.243 176.870 -0.396 0.000 1.076 271 L CA 1.473 56.049 54.840 -0.439 0.000 0.749 271 L CB -0.419 40.891 42.059 -1.248 0.000 0.893 271 L HN 0.242 nan 8.230 nan 0.000 0.432 272 Q N -0.507 119.106 119.800 -0.312 0.000 2.084 272 Q HA -0.197 4.110 4.340 -0.055 0.000 0.202 272 Q C 2.452 178.484 176.000 0.053 0.000 0.978 272 Q CA 1.594 57.362 55.803 -0.058 0.000 0.844 272 Q CB -0.258 28.484 28.738 0.007 0.000 0.898 272 Q HN 0.582 nan 8.270 nan 0.000 0.426 273 A N 0.844 123.682 122.820 0.031 0.000 1.898 273 A HA -0.155 4.132 4.320 -0.055 0.000 0.216 273 A C 2.024 179.674 177.584 0.110 0.000 1.181 273 A CA 1.029 53.105 52.037 0.065 0.000 0.620 273 A CB -0.555 18.464 19.000 0.032 0.000 0.819 273 A HN 0.280 nan 8.150 nan 0.000 0.442 274 I N -0.625 119.994 120.570 0.081 0.000 2.179 274 I HA -0.260 3.877 4.170 -0.055 0.000 0.242 274 I C 2.589 178.770 176.117 0.107 0.000 1.088 274 I CA 1.822 63.176 61.300 0.090 0.000 1.357 274 I CB -0.367 37.687 38.000 0.089 0.000 1.051 274 I HN 0.564 nan 8.210 nan 0.000 0.409 275 E N 0.573 120.843 120.200 0.116 0.000 2.085 275 E HA -0.351 3.966 4.350 -0.055 0.000 0.194 275 E C 2.164 178.853 176.600 0.147 0.000 0.994 275 E CA 1.835 58.323 56.400 0.146 0.000 0.801 275 E CB -0.167 29.695 29.700 0.269 0.000 0.743 275 E HN 0.557 nan 8.360 nan 0.000 0.453 276 H N -0.160 118.969 119.070 0.098 0.000 2.353 276 H HA -0.127 4.395 4.556 -0.057 0.000 0.300 276 H C 2.058 177.461 175.328 0.125 0.000 1.090 276 H CA 2.091 58.204 56.048 0.108 0.000 1.327 276 H CB 0.074 29.881 29.762 0.075 0.000 1.383 276 H HN 0.156 nan 8.280 nan 0.000 0.508 277 E N 0.265 120.596 120.200 0.218 0.000 2.072 277 E HA -0.081 4.237 4.350 -0.055 0.000 0.190 277 E C 2.264 178.898 176.600 0.058 0.000 0.982 277 E CA 1.018 57.503 56.400 0.142 0.000 0.803 277 E CB -0.300 29.478 29.700 0.130 0.000 0.755 277 E HN 0.577 nan 8.360 nan 0.000 0.453 278 L N 0.317 121.570 121.223 0.050 0.000 2.046 278 L HA -0.213 4.094 4.340 -0.055 0.000 0.208 278 L C 2.740 179.589 176.870 -0.035 0.000 1.077 278 L CA 1.638 56.483 54.840 0.008 0.000 0.747 278 L CB -0.736 41.328 42.059 0.008 0.000 0.896 278 L HN 0.394 nan 8.230 nan 0.000 0.432 279 H N 0.541 119.539 119.070 -0.120 0.000 2.267 279 H HA -0.174 4.352 4.556 -0.051 0.000 0.297 279 H C 2.037 177.307 175.328 -0.097 0.000 1.080 279 H CA 1.759 57.731 56.048 -0.127 0.000 1.278 279 H CB 0.278 29.977 29.762 -0.104 0.000 1.365 279 H HN 0.265 nan 8.280 nan 0.000 0.489 280 E N 0.889 121.042 120.200 -0.079 0.000 2.160 280 E HA -0.123 4.194 4.350 -0.055 0.000 0.195 280 E C 2.506 179.051 176.600 -0.091 0.000 0.991 280 E CA 0.509 56.856 56.400 -0.087 0.000 0.810 280 E CB -0.270 29.412 29.700 -0.029 0.000 0.742 280 E HN 0.540 nan 8.360 nan 0.000 0.466 281 L N -0.191 120.992 121.223 -0.067 0.000 2.610 281 L HA 0.060 4.367 4.340 -0.055 0.000 0.232 281 L C 1.228 178.051 176.870 -0.077 0.000 1.149 281 L CA 0.429 55.239 54.840 -0.050 0.000 0.872 281 L CB -0.414 41.633 42.059 -0.021 0.000 0.992 281 L HN 0.194 nan 8.230 nan 0.000 0.447 282 G N 0.436 109.152 108.800 -0.141 0.000 2.198 282 G HA2 -0.290 3.637 3.960 -0.055 0.000 0.260 282 G HA3 -0.290 3.637 3.960 -0.055 0.000 0.260 282 G C 0.589 175.434 174.900 -0.092 0.000 1.025 282 G CA 0.220 45.234 45.100 -0.143 0.000 0.769 282 G HN 0.389 nan 8.290 nan 0.000 0.507 283 L N -0.891 120.283 121.223 -0.082 0.000 2.607 283 L HA 0.415 4.722 4.340 -0.055 0.000 0.228 283 L C 1.252 178.102 176.870 -0.033 0.000 1.123 283 L CA 0.075 54.890 54.840 -0.041 0.000 0.890 283 L CB -0.023 42.024 42.059 -0.020 0.000 1.103 283 L HN 0.223 nan 8.230 nan 0.000 0.468 284 L N -0.304 120.882 121.223 -0.062 0.000 2.313 284 L HA 0.498 4.805 4.340 -0.055 0.000 0.268 284 L C -0.342 176.543 176.870 0.026 0.000 1.010 284 L CA -0.862 53.956 54.840 -0.037 0.000 0.814 284 L CB 1.778 43.726 42.059 -0.186 0.000 1.304 284 L HN -0.188 nan 8.230 nan 0.000 0.441 285 K N 0.516 120.969 120.400 0.088 0.000 2.221 285 K HA 0.276 4.563 4.320 -0.055 0.000 0.258 285 K C -0.971 175.726 176.600 0.161 0.000 0.944 285 K CA -0.271 56.076 56.287 0.100 0.000 0.823 285 K CB 0.950 33.498 32.500 0.079 0.000 1.113 285 K HN 0.476 nan 8.250 nan 0.000 0.431 286 D N 2.598 123.076 120.400 0.130 0.000 2.735 286 D HA -0.257 4.350 4.640 -0.055 0.000 0.235 286 D C -1.117 175.303 176.300 0.200 0.000 1.175 286 D CA 1.097 55.176 54.000 0.133 0.000 0.683 286 D CB -0.973 39.893 40.800 0.109 0.000 1.008 286 D HN 0.580 nan 8.370 nan 0.000 0.416 287 H N -0.532 118.596 119.070 0.096 0.000 2.679 287 H HA 0.544 5.068 4.556 -0.052 0.000 0.360 287 H C -0.767 174.640 175.328 0.130 0.000 1.105 287 H CA -0.258 55.846 56.048 0.094 0.000 1.196 287 H CB 1.802 31.641 29.762 0.127 0.000 1.636 287 H HN 0.130 nan 8.280 nan 0.000 0.531 288 S N 4.313 119.778 115.700 -0.392 0.000 2.570 288 S HA 0.331 4.768 4.470 -0.055 0.000 0.286 288 S C 1.074 175.318 174.600 -0.593 0.000 1.099 288 S CA -0.932 57.105 58.200 -0.271 0.000 0.913 288 S CB 1.597 64.712 63.200 -0.142 0.000 1.085 288 S HN 0.608 nan 8.310 nan 0.000 0.480 289 L N 0.869 121.771 121.223 -0.534 0.000 2.093 289 L HA -0.041 4.266 4.340 -0.055 0.000 0.208 289 L C 2.524 179.251 176.870 -0.238 0.000 1.085 289 L CA 1.143 55.737 54.840 -0.410 0.000 0.755 289 L CB -0.496 41.383 42.059 -0.300 0.000 0.904 289 L HN 0.733 nan 8.230 nan 0.000 0.435 290 E N 0.342 120.433 120.200 -0.182 0.000 2.160 290 E HA -0.144 4.173 4.350 -0.055 0.000 0.195 290 E C 1.721 178.238 176.600 -0.139 0.000 0.991 290 E CA 1.291 57.620 56.400 -0.119 0.000 0.810 290 E CB -0.175 29.474 29.700 -0.086 0.000 0.742 290 E HN 0.462 nan 8.360 nan 0.000 0.466 291 G N 1.915 110.586 108.800 -0.215 0.000 3.702 291 G HA2 0.061 3.989 3.960 -0.055 0.000 0.288 291 G HA3 0.061 3.989 3.960 -0.055 0.000 0.288 291 G C 0.339 175.038 174.900 -0.335 0.000 1.193 291 G CA -0.566 44.410 45.100 -0.206 0.000 0.952 291 G HN 0.080 nan 8.290 nan 0.000 0.544 292 R N -1.094 119.208 120.500 -0.330 0.000 2.734 292 R HA 0.141 4.448 4.340 -0.055 0.000 0.266 292 R C 0.168 176.380 176.300 -0.148 0.000 1.044 292 R CA -0.165 55.722 56.100 -0.354 0.000 1.128 292 R CB 0.508 30.740 30.300 -0.114 0.000 1.010 292 R HN 0.127 nan 8.270 nan 0.000 0.461 293 Y N 0.655 120.992 120.300 0.061 0.000 2.286 293 Y HA 0.101 4.617 4.550 -0.057 0.000 0.293 293 Y C 0.540 176.320 175.900 -0.201 0.000 1.124 293 Y CA 0.142 58.185 58.100 -0.096 0.000 1.178 293 Y CB -0.122 38.237 38.460 -0.169 0.000 1.010 293 Y HN 0.361 nan 8.280 nan 0.000 0.536 294 F N 2.369 122.533 119.950 0.358 0.000 2.334 294 F HA 0.342 4.836 4.527 -0.055 0.000 0.365 294 F C 0.176 176.166 175.800 0.317 0.000 1.124 294 F CA -1.075 57.065 58.000 0.234 0.000 1.166 294 F CB 0.075 38.951 39.000 -0.206 0.000 1.355 294 F HN -0.049 nan 8.300 nan 0.000 0.532 295 Q N 1.574 121.724 119.800 0.583 0.000 2.215 295 Q HA 0.358 4.666 4.340 -0.055 0.000 0.256 295 Q C -0.652 175.679 176.000 0.553 0.000 0.972 295 Q CA -1.250 54.862 55.803 0.515 0.000 0.889 295 Q CB 1.488 30.510 28.738 0.473 0.000 1.281 295 Q HN 0.437 nan 8.270 nan 0.000 0.456 296 N N 2.142 121.087 118.700 0.408 0.000 2.420 296 N HA 0.318 5.025 4.740 -0.055 0.000 0.262 296 N C -1.247 174.459 175.510 0.327 0.000 1.144 296 N CA -0.041 53.173 53.050 0.274 0.000 0.952 296 N CB 0.017 38.617 38.487 0.190 0.000 1.081 296 N HN 0.540 nan 8.380 nan 0.000 0.480 297 Y N -1.362 118.891 120.300 -0.079 0.000 2.384 297 Y HA 0.172 4.705 4.550 -0.028 0.000 0.338 297 Y C -0.929 174.835 175.900 -0.227 0.000 1.417 297 Y CA -1.541 56.486 58.100 -0.122 0.000 1.529 297 Y CB -0.709 37.701 38.460 -0.084 0.000 1.280 297 Y HN 0.477 nan 8.280 nan 0.000 0.480 298 S N 2.572 118.123 115.700 -0.248 0.000 2.686 298 S HA 0.721 5.159 4.470 -0.055 0.000 0.270 298 S C -1.164 173.293 174.600 -0.239 0.000 1.194 298 S CA -0.208 57.788 58.200 -0.341 0.000 0.990 298 S CB 1.829 64.922 63.200 -0.178 0.000 1.029 298 S HN 1.356 nan 8.310 nan 0.000 0.560 299 Y N -0.302 119.774 120.300 -0.374 0.000 2.317 299 Y HA 0.526 5.042 4.550 -0.056 0.000 0.325 299 Y C 0.838 176.689 175.900 -0.081 0.000 1.066 299 Y CA -0.485 57.475 58.100 -0.234 0.000 1.203 299 Y CB 0.860 39.078 38.460 -0.404 0.000 1.127 299 Y HN 0.802 nan 8.280 nan 0.000 0.451 300 G N 3.386 112.029 108.800 -0.261 0.000 2.440 300 G HA2 -0.098 3.830 3.960 -0.055 0.000 0.218 300 G HA3 -0.098 3.830 3.960 -0.055 0.000 0.218 300 G C 0.931 175.783 174.900 -0.081 0.000 1.154 300 G CA 0.554 45.567 45.100 -0.144 0.000 0.767 300 G HN 0.900 nan 8.290 nan 0.000 0.552 301 G N -1.067 107.549 108.800 -0.306 0.000 2.647 301 G HA2 0.370 4.297 3.960 -0.055 0.000 0.271 301 G HA3 0.370 4.297 3.960 -0.055 0.000 0.271 301 G C -0.820 174.312 174.900 0.387 0.000 1.300 301 G CA 0.038 45.133 45.100 -0.007 0.000 0.997 301 G HN 0.416 nan 8.290 nan 0.000 0.533 302 V N 0.324 120.417 119.914 0.298 0.000 2.487 302 V HA 0.376 4.463 4.120 -0.055 0.000 0.298 302 V C -0.083 176.109 176.094 0.165 0.000 1.028 302 V CA -0.454 61.991 62.300 0.241 0.000 0.860 302 V CB 1.457 33.356 31.823 0.127 0.000 0.991 302 V HN 0.521 nan 8.190 nan 0.000 0.427 303 I N 4.162 124.815 120.570 0.138 0.000 2.336 303 I HA 0.332 4.469 4.170 -0.055 0.000 0.292 303 I C 0.049 176.256 176.117 0.151 0.000 0.991 303 I CA -0.547 60.813 61.300 0.100 0.000 1.227 303 I CB 1.529 39.561 38.000 0.053 0.000 1.366 303 I HN 0.510 nan 8.210 nan 0.000 0.466 304 Q N 5.579 125.390 119.800 0.018 0.000 2.293 304 Q HA 0.285 4.592 4.340 -0.055 0.000 0.263 304 Q C -0.841 175.234 176.000 0.125 0.000 1.002 304 Q CA 0.341 56.130 55.803 -0.024 0.000 0.910 304 Q CB 1.400 29.976 28.738 -0.271 0.000 1.185 304 Q HN 0.514 nan 8.270 nan 0.000 0.401 305 D N 0.425 120.876 120.400 0.085 0.000 2.713 305 D HA 0.098 4.705 4.640 -0.055 0.000 0.306 305 D C -0.223 176.049 176.300 -0.048 0.000 1.299 305 D CA -0.463 53.615 54.000 0.131 0.000 0.823 305 D CB 1.205 42.208 40.800 0.339 0.000 1.353 305 D HN 0.171 nan 8.370 nan 0.000 0.447 306 D N -0.580 119.799 120.400 -0.036 0.000 2.311 306 D HA -0.165 4.443 4.640 -0.055 0.000 0.212 306 D C 1.584 177.800 176.300 -0.140 0.000 0.972 306 D CA 0.952 54.808 54.000 -0.239 0.000 0.887 306 D CB -0.084 40.453 40.800 -0.438 0.000 0.915 306 D HN 0.453 nan 8.370 nan 0.000 0.497 307 H N -0.221 118.750 119.070 -0.165 0.000 2.502 307 H HA 0.007 4.530 4.556 -0.054 0.000 0.283 307 H C 2.085 177.397 175.328 -0.027 0.000 1.015 307 H CA 0.026 56.019 56.048 -0.091 0.000 1.298 307 H CB -0.246 29.342 29.762 -0.290 0.000 1.411 307 H HN 0.049 nan 8.280 nan 0.000 0.556 308 I N 2.227 122.308 120.570 -0.815 0.000 2.118 308 I HA -0.169 3.968 4.170 -0.055 0.000 0.241 308 I C -0.436 175.521 176.117 -0.268 0.000 1.070 308 I CA 1.117 62.088 61.300 -0.548 0.000 1.327 308 I CB -2.055 35.694 38.000 -0.420 0.000 1.034 308 I HN 0.256 nan 8.210 nan 0.000 0.405 309 P HA -0.152 nan 4.420 nan 0.000 0.218 309 P C 1.819 178.881 177.300 -0.396 0.000 1.148 309 P CA 1.554 64.451 63.100 -0.339 0.000 0.822 309 P CB -0.098 31.329 31.700 -0.454 0.000 0.784 310 F N -1.415 118.439 119.950 -0.161 0.000 2.149 310 F HA -0.006 4.488 4.527 -0.055 0.000 0.294 310 F C 2.258 177.986 175.800 -0.120 0.000 1.095 310 F CA 0.575 58.510 58.000 -0.109 0.000 1.276 310 F CB -1.372 37.591 39.000 -0.062 0.000 1.023 310 F HN -0.211 nan 8.300 nan 0.000 0.480 311 L N 0.823 122.057 121.223 0.019 0.000 2.013 311 L HA -0.195 4.112 4.340 -0.055 0.000 0.212 311 L C 2.216 179.032 176.870 -0.090 0.000 1.073 311 L CA 1.865 56.646 54.840 -0.099 0.000 0.753 311 L CB -0.491 41.450 42.059 -0.196 0.000 0.890 311 L HN 0.012 nan 8.230 nan 0.000 0.432 312 R N -0.761 119.678 120.500 -0.101 0.000 2.357 312 R HA -0.015 4.292 4.340 -0.055 0.000 0.202 312 R C 1.364 177.618 176.300 -0.077 0.000 1.047 312 R CA 0.560 56.608 56.100 -0.086 0.000 1.034 312 R CB -0.168 30.073 30.300 -0.098 0.000 0.875 312 R HN 0.420 nan 8.270 nan 0.000 0.473 313 R N -0.752 119.702 120.500 -0.077 0.000 2.509 313 R HA 0.132 4.439 4.340 -0.055 0.000 0.300 313 R C 0.506 176.800 176.300 -0.010 0.000 0.985 313 R CA 0.416 56.480 56.100 -0.060 0.000 1.092 313 R CB 1.335 31.571 30.300 -0.107 0.000 1.237 313 R HN 0.295 nan 8.270 nan 0.000 0.546 314 G N 0.873 109.668 108.800 -0.008 0.000 2.141 314 G HA2 -0.230 3.697 3.960 -0.055 0.000 0.231 314 G HA3 -0.230 3.697 3.960 -0.055 0.000 0.231 314 G C 0.053 174.973 174.900 0.032 0.000 0.984 314 G CA -0.162 44.944 45.100 0.011 0.000 0.660 314 G HN 0.111 nan 8.290 nan 0.000 0.525 315 V N 1.613 121.554 119.914 0.045 0.000 2.498 315 V HA 0.414 4.501 4.120 -0.055 0.000 0.279 315 V C -1.471 174.631 176.094 0.012 0.000 1.048 315 V CA -1.383 60.957 62.300 0.067 0.000 0.967 315 V CB 1.435 33.344 31.823 0.144 0.000 0.988 315 V HN 0.111 nan 8.190 nan 0.000 0.473 316 P HA 0.234 nan 4.420 nan 0.000 0.271 316 P C -0.878 176.425 177.300 0.005 0.000 1.220 316 P CA 0.121 63.240 63.100 0.032 0.000 0.768 316 P CB 0.697 32.462 31.700 0.109 0.000 0.848 317 V N 4.767 124.662 119.914 -0.032 0.000 2.656 317 V HA 0.369 4.456 4.120 -0.055 0.000 0.307 317 V C -0.438 175.792 176.094 0.227 0.000 1.051 317 V CA -0.662 61.641 62.300 0.005 0.000 0.893 317 V CB 2.121 33.859 31.823 -0.142 0.000 0.999 317 V HN 0.289 nan 8.190 nan 0.000 0.426 318 L N 4.211 125.554 121.223 0.200 0.000 2.324 318 L HA 0.471 4.778 4.340 -0.055 0.000 0.274 318 L C -0.303 176.720 176.870 0.255 0.000 1.012 318 L CA -0.047 54.959 54.840 0.277 0.000 0.859 318 L CB 0.696 42.827 42.059 0.120 0.000 1.224 318 L HN 0.758 nan 8.230 nan 0.000 0.429 319 H N 5.982 125.178 119.070 0.210 0.000 2.820 319 H HA 0.341 4.865 4.556 -0.053 0.000 0.278 319 H C -0.635 174.803 175.328 0.183 0.000 1.142 319 H CA -0.691 55.364 56.048 0.011 0.000 1.346 319 H CB 0.714 30.233 29.762 -0.404 0.000 1.438 319 H HN 0.555 nan 8.280 nan 0.000 0.473 320 L N 8.330 129.699 121.223 0.244 0.000 2.422 320 L HA 0.281 4.588 4.340 -0.055 0.000 0.256 320 L C -0.284 176.792 176.870 0.345 0.000 1.202 320 L CA 0.035 54.985 54.840 0.184 0.000 1.119 320 L CB -0.221 41.762 42.059 -0.128 0.000 1.383 320 L HN 0.564 nan 8.230 nan 0.000 0.411 321 I N 3.692 124.410 120.570 0.248 0.000 2.498 321 I HA 0.555 4.693 4.170 -0.055 0.000 0.290 321 I C -2.326 173.858 176.117 0.111 0.000 1.032 321 I CA -2.141 59.187 61.300 0.047 0.000 1.073 321 I CB 3.307 41.014 38.000 -0.487 0.000 1.251 321 I HN 0.139 nan 8.210 nan 0.000 0.426 322 P HA 0.197 nan 4.420 nan 0.000 0.279 322 P C -1.297 175.971 177.300 -0.054 0.000 1.252 322 P CA -0.459 62.410 63.100 -0.385 0.000 0.811 322 P CB 1.625 32.945 31.700 -0.632 0.000 1.035 323 S N 1.448 117.099 115.700 -0.081 0.000 2.733 323 S HA 0.510 4.947 4.470 -0.055 0.000 0.294 323 S C -2.589 171.996 174.600 -0.024 0.000 1.149 323 S CA -1.702 56.475 58.200 -0.038 0.000 1.034 323 S CB 0.701 63.864 63.200 -0.061 0.000 1.015 323 S HN 0.284 nan 8.310 nan 0.000 0.486 324 P HA 0.283 nan 4.420 nan 0.000 0.273 324 P C -0.335 176.971 177.300 0.009 0.000 1.250 324 P CA -0.482 62.555 63.100 -0.106 0.000 0.793 324 P CB 0.306 31.940 31.700 -0.110 0.000 1.011 325 F N -0.316 119.500 119.950 -0.224 0.000 2.485 325 F HA 0.230 4.725 4.527 -0.052 0.000 0.327 325 F C -1.335 174.404 175.800 -0.102 0.000 1.203 325 F CA -2.201 55.659 58.000 -0.234 0.000 1.295 325 F CB -1.955 36.733 39.000 -0.520 0.000 1.191 325 F HN 0.167 nan 8.300 nan 0.000 0.588 326 P HA 0.031 nan 4.420 nan 0.000 0.266 326 P C 0.510 177.925 177.300 0.192 0.000 1.195 326 P CA 0.216 63.400 63.100 0.139 0.000 0.768 326 P CB 0.441 32.230 31.700 0.148 0.000 0.838 327 E N 1.125 121.406 120.200 0.135 0.000 2.209 327 E HA -0.154 4.163 4.350 -0.055 0.000 0.196 327 E C 1.384 178.098 176.600 0.190 0.000 0.993 327 E CA 1.305 57.789 56.400 0.139 0.000 0.819 327 E CB -0.185 29.568 29.700 0.089 0.000 0.745 327 E HN 0.371 nan 8.360 nan 0.000 0.477 328 V N -1.852 118.178 119.914 0.193 0.000 3.573 328 V HA -0.002 4.085 4.120 -0.055 0.000 0.270 328 V C 0.535 176.806 176.094 0.295 0.000 1.221 328 V CA -0.393 62.028 62.300 0.201 0.000 1.163 328 V CB -1.339 30.573 31.823 0.149 0.000 0.847 328 V HN 0.252 nan 8.190 nan 0.000 0.468 329 W N 2.979 124.361 121.300 0.135 0.000 2.513 329 W HA 0.048 4.679 4.660 -0.048 0.000 0.339 329 W C 1.027 177.693 176.519 0.244 0.000 1.257 329 W CA 1.242 58.674 57.345 0.145 0.000 1.280 329 W CB -0.990 28.517 29.460 0.078 0.000 1.214 329 W HN 0.615 nan 8.180 nan 0.000 0.567 330 H N 2.358 121.239 119.070 -0.315 0.000 2.820 330 H HA -0.228 4.297 4.556 -0.053 0.000 0.295 330 H C 0.390 175.507 175.328 -0.352 0.000 1.187 330 H CA 0.769 56.507 56.048 -0.517 0.000 1.144 330 H CB -1.601 27.516 29.762 -1.076 0.000 1.354 330 H HN 0.488 nan 8.280 nan 0.000 0.395 331 T N -3.793 110.792 114.554 0.052 0.000 2.907 331 T HA 0.438 4.755 4.350 -0.055 0.000 0.290 331 T C 1.223 175.990 174.700 0.112 0.000 1.066 331 T CA -1.175 60.888 62.100 -0.061 0.000 1.012 331 T CB 1.662 70.542 68.868 0.021 0.000 1.184 331 T HN -0.011 nan 8.240 nan 0.000 0.522 332 M N 0.772 120.369 119.600 -0.004 0.000 2.460 332 M HA 0.001 4.449 4.480 -0.055 0.000 0.263 332 M C 0.707 177.037 176.300 0.049 0.000 1.071 332 M CA 0.951 56.287 55.300 0.060 0.000 1.096 332 M CB -1.181 31.419 32.600 -0.000 0.000 1.408 332 M HN 0.641 nan 8.290 nan 0.000 0.463 333 D N 0.296 120.730 120.400 0.056 0.000 2.363 333 D HA -0.052 4.555 4.640 -0.055 0.000 0.226 333 D C 0.296 176.628 176.300 0.054 0.000 1.020 333 D CA 0.468 54.498 54.000 0.050 0.000 0.892 333 D CB -0.137 40.697 40.800 0.056 0.000 0.900 333 D HN 0.249 nan 8.370 nan 0.000 0.531 334 D N 1.630 122.072 120.400 0.069 0.000 2.551 334 D HA 0.013 4.620 4.640 -0.055 0.000 0.223 334 D C -0.174 176.074 176.300 -0.088 0.000 1.144 334 D CA -0.190 53.831 54.000 0.035 0.000 1.025 334 D CB -0.514 40.346 40.800 0.099 0.000 1.085 334 D HN 0.097 nan 8.370 nan 0.000 0.506 335 N N -0.013 118.663 118.700 -0.039 0.000 3.038 335 N HA 0.153 4.861 4.740 -0.055 0.000 0.307 335 N C 0.830 176.336 175.510 -0.008 0.000 1.441 335 N CA -0.763 52.254 53.050 -0.056 0.000 0.772 335 N CB 0.586 39.051 38.487 -0.035 0.000 1.651 335 N HN 0.015 nan 8.380 nan 0.000 0.593 336 E N -0.267 119.935 120.200 0.004 0.000 2.058 336 E HA -0.292 4.025 4.350 -0.055 0.000 0.194 336 E C 1.187 177.884 176.600 0.163 0.000 0.997 336 E CA 1.435 57.886 56.400 0.083 0.000 0.801 336 E CB -0.033 29.730 29.700 0.105 0.000 0.746 336 E HN 0.751 nan 8.360 nan 0.000 0.450 337 E N 0.109 120.373 120.200 0.107 0.000 2.118 337 E HA -0.210 4.107 4.350 -0.055 0.000 0.195 337 E C 1.284 177.942 176.600 0.096 0.000 0.992 337 E CA 1.274 57.732 56.400 0.097 0.000 0.804 337 E CB -0.001 29.735 29.700 0.059 0.000 0.741 337 E HN 0.195 nan 8.360 nan 0.000 0.458 338 N N 0.350 119.102 118.700 0.087 0.000 2.383 338 N HA 0.077 4.784 4.740 -0.055 0.000 0.192 338 N C -0.156 175.417 175.510 0.105 0.000 1.141 338 N CA 0.229 53.328 53.050 0.083 0.000 0.851 338 N CB 0.226 38.754 38.487 0.068 0.000 0.976 338 N HN 0.207 nan 8.380 nan 0.000 0.465 339 L N 0.339 121.656 121.223 0.156 0.000 2.418 339 L HA 0.185 4.492 4.340 -0.055 0.000 0.265 339 L C 0.549 177.549 176.870 0.216 0.000 1.143 339 L CA -0.297 54.666 54.840 0.204 0.000 0.809 339 L CB 0.695 42.941 42.059 0.312 0.000 1.124 339 L HN -0.099 nan 8.230 nan 0.000 0.456 340 D N 1.727 122.242 120.400 0.191 0.000 2.460 340 D HA 0.048 4.655 4.640 -0.055 0.000 0.232 340 D C 0.702 177.110 176.300 0.180 0.000 1.079 340 D CA -0.180 53.906 54.000 0.142 0.000 0.864 340 D CB 1.227 42.087 40.800 0.100 0.000 1.048 340 D HN 0.607 nan 8.370 nan 0.000 0.523 341 E N 2.022 122.297 120.200 0.124 0.000 2.049 341 E HA -0.245 4.072 4.350 -0.055 0.000 0.198 341 E C 1.528 178.194 176.600 0.110 0.000 1.007 341 E CA 1.730 58.178 56.400 0.081 0.000 0.809 341 E CB 0.280 29.825 29.700 -0.258 0.000 0.749 341 E HN 0.493 nan 8.360 nan 0.000 0.450 342 S N -0.604 115.143 115.700 0.079 0.000 2.399 342 S HA -0.126 4.311 4.470 -0.055 0.000 0.231 342 S C 2.070 176.767 174.600 0.162 0.000 1.022 342 S CA 1.578 59.844 58.200 0.109 0.000 0.983 342 S CB -0.567 62.694 63.200 0.102 0.000 0.803 342 S HN 0.211 nan 8.310 nan 0.000 0.480 343 T N 2.745 117.394 114.554 0.158 0.000 2.777 343 T HA 0.148 4.465 4.350 -0.055 0.000 0.266 343 T C 1.725 176.472 174.700 0.079 0.000 1.040 343 T CA 1.468 63.646 62.100 0.131 0.000 1.141 343 T CB -0.460 68.429 68.868 0.035 0.000 0.868 343 T HN 0.416 nan 8.240 nan 0.000 0.444 344 I N 1.229 121.872 120.570 0.121 0.000 2.226 344 I HA -0.167 3.970 4.170 -0.055 0.000 0.245 344 I C 2.506 178.709 176.117 0.143 0.000 1.100 344 I CA 1.298 62.678 61.300 0.133 0.000 1.374 344 I CB -0.374 37.751 38.000 0.209 0.000 1.057 344 I HN 0.181 nan 8.210 nan 0.000 0.413 345 D N 1.228 121.725 120.400 0.161 0.000 2.104 345 D HA -0.206 4.402 4.640 -0.055 0.000 0.194 345 D C 1.907 178.288 176.300 0.135 0.000 0.994 345 D CA 1.562 55.646 54.000 0.140 0.000 0.830 345 D CB -0.128 40.745 40.800 0.121 0.000 0.959 345 D HN 0.174 nan 8.370 nan 0.000 0.452 346 N N -0.068 118.732 118.700 0.166 0.000 2.104 346 N HA -0.123 4.584 4.740 -0.055 0.000 0.190 346 N C 2.053 177.691 175.510 0.212 0.000 1.024 346 N CA 0.639 53.810 53.050 0.202 0.000 0.853 346 N CB -0.447 38.250 38.487 0.350 0.000 1.008 346 N HN 0.323 nan 8.380 nan 0.000 0.424 347 L N 0.850 122.181 121.223 0.180 0.000 2.141 347 L HA -0.091 4.216 4.340 -0.055 0.000 0.209 347 L C 1.827 178.769 176.870 0.119 0.000 1.094 347 L CA 0.677 55.610 54.840 0.154 0.000 0.763 347 L CB -0.356 41.745 42.059 0.071 0.000 0.908 347 L HN 0.112 nan 8.230 nan 0.000 0.437 348 N N 0.506 119.270 118.700 0.108 0.000 2.120 348 N HA -0.160 4.547 4.740 -0.055 0.000 0.188 348 N C 1.758 177.325 175.510 0.095 0.000 1.024 348 N CA 1.243 54.348 53.050 0.092 0.000 0.852 348 N CB -0.050 38.494 38.487 0.095 0.000 1.003 348 N HN 0.352 nan 8.380 nan 0.000 0.424 349 K N 0.486 120.947 120.400 0.102 0.000 2.057 349 K HA 0.017 4.304 4.320 -0.055 0.000 0.206 349 K C 2.110 178.771 176.600 0.101 0.000 1.050 349 K CA 0.808 57.150 56.287 0.092 0.000 0.935 349 K CB -0.098 32.451 32.500 0.081 0.000 0.715 349 K HN 0.154 nan 8.250 nan 0.000 0.439 350 I N 0.940 121.583 120.570 0.121 0.000 2.179 350 I HA -0.277 3.860 4.170 -0.055 0.000 0.242 350 I C 2.362 178.546 176.117 0.111 0.000 1.088 350 I CA 0.766 62.139 61.300 0.120 0.000 1.357 350 I CB -0.238 37.866 38.000 0.174 0.000 1.051 350 I HN 0.101 nan 8.210 nan 0.000 0.409 351 L N 0.651 121.928 121.223 0.089 0.000 2.017 351 L HA -0.245 4.062 4.340 -0.055 0.000 0.208 351 L C 2.543 179.503 176.870 0.151 0.000 1.073 351 L CA 1.887 56.775 54.840 0.080 0.000 0.745 351 L CB -0.680 41.399 42.059 0.034 0.000 0.894 351 L HN 0.218 nan 8.230 nan 0.000 0.432 352 Q N -1.269 118.602 119.800 0.119 0.000 2.061 352 Q HA -0.207 4.101 4.340 -0.055 0.000 0.204 352 Q C 2.181 178.255 176.000 0.123 0.000 0.984 352 Q CA 2.103 57.975 55.803 0.115 0.000 0.846 352 Q CB -0.343 28.450 28.738 0.092 0.000 0.902 352 Q HN 0.459 nan 8.270 nan 0.000 0.421 353 V N 0.508 120.495 119.914 0.122 0.000 2.295 353 V HA -0.262 3.825 4.120 -0.055 0.000 0.246 353 V C 1.897 178.068 176.094 0.129 0.000 1.049 353 V CA 1.903 64.267 62.300 0.107 0.000 1.024 353 V CB -0.625 31.257 31.823 0.099 0.000 0.648 353 V HN 0.345 nan 8.190 nan 0.000 0.447 354 F N 0.547 120.524 119.950 0.045 0.000 2.095 354 F HA -0.217 4.277 4.527 -0.054 0.000 0.298 354 F C 2.228 178.086 175.800 0.096 0.000 1.104 354 F CA 2.019 60.059 58.000 0.066 0.000 1.232 354 F CB -0.271 38.730 39.000 0.003 0.000 0.987 354 F HN -0.044 nan 8.300 nan 0.000 0.475 355 V N 0.715 120.760 119.914 0.219 0.000 2.358 355 V HA -0.300 3.787 4.120 -0.055 0.000 0.246 355 V C 2.443 178.582 176.094 0.075 0.000 1.047 355 V CA 1.948 64.328 62.300 0.134 0.000 1.035 355 V CB -0.662 31.252 31.823 0.152 0.000 0.658 355 V HN 0.379 nan 8.190 nan 0.000 0.452 356 L N -0.337 120.929 121.223 0.072 0.000 2.017 356 L HA -0.206 4.101 4.340 -0.055 0.000 0.208 356 L C 2.602 179.503 176.870 0.051 0.000 1.073 356 L CA 1.826 56.703 54.840 0.061 0.000 0.745 356 L CB -0.695 41.395 42.059 0.051 0.000 0.894 356 L HN 0.392 nan 8.230 nan 0.000 0.432 357 E N -0.918 119.287 120.200 0.008 0.000 2.153 357 E HA -0.259 4.058 4.350 -0.055 0.000 0.194 357 E C 2.027 178.647 176.600 0.034 0.000 0.988 357 E CA 1.316 57.702 56.400 -0.022 0.000 0.811 357 E CB -0.154 29.517 29.700 -0.049 0.000 0.746 357 E HN 0.467 nan 8.360 nan 0.000 0.466 358 Y N 0.960 121.177 120.300 -0.137 0.000 2.200 358 Y HA -0.099 4.418 4.550 -0.056 0.000 0.290 358 Y C 1.867 177.878 175.900 0.185 0.000 1.137 358 Y CA 1.144 59.197 58.100 -0.079 0.000 1.163 358 Y CB 0.180 38.368 38.460 -0.453 0.000 0.988 358 Y HN -0.068 nan 8.280 nan 0.000 0.518 359 L N -0.753 120.637 121.223 0.280 0.000 2.591 359 L HA -0.020 4.287 4.340 -0.055 0.000 0.228 359 L C -0.082 176.931 176.870 0.239 0.000 1.133 359 L CA 0.372 55.328 54.840 0.194 0.000 0.880 359 L CB -0.534 41.591 42.059 0.110 0.000 1.033 359 L HN 0.309 nan 8.230 nan 0.000 0.450 360 H N -0.930 118.155 119.070 0.025 0.000 2.826 360 H HA -0.122 4.401 4.556 -0.055 0.000 0.306 360 H C -0.243 175.085 175.328 0.000 0.000 1.235 360 H CA 0.353 56.401 56.048 0.000 0.000 1.150 360 H CB -2.019 27.744 29.762 0.003 0.000 1.409 360 H HN 0.216 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.279 121.223 0.093 0.000 2.949 361 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 361 L CA 0.000 54.871 54.840 0.051 0.000 0.813 361 L CB 0.000 42.086 42.059 0.045 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502