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 3fle_1_A DATA FIRST_RESID 44 DATA SEQUENCE KTTATLFLHG YGGSERSETF XVKQALNKNV TNEVITARVS SEGKVYFDKK DATA SEQUENCE LSXXAANPIV KVEFKDNKNG NFKENAYWIK EVLSQLKSQF GIQQFNFVGH DATA SEQUENCE SXGNXSFAFY XKNYGDDRHL PQLKKEVNIA GVYNGILNXN ENVNEIIVDK DATA SEQUENCE QGKPSRXNAA YRQLLSLYKI YCGKEIEVLN IYGDLEDGSH SDGRVSNSSS DATA SEQUENCE QSLQYLLRGS TKSYQEXKFK GAKAQHSQLH ENKDVANEII QFLWE 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 44 K HA 0.000 nan 4.320 nan 0.000 0.191 44 K C 0.000 176.626 176.600 0.043 0.000 0.988 44 K CA 0.000 56.307 56.287 0.033 0.000 0.838 44 K CB 0.000 32.518 32.500 0.031 0.000 1.064 45 T N 1.293 115.876 114.554 0.050 0.000 2.806 45 T HA 0.421 4.770 4.350 -0.000 0.000 0.290 45 T C -0.796 173.954 174.700 0.084 0.000 0.966 45 T CA 0.145 62.282 62.100 0.061 0.000 1.060 45 T CB 0.656 69.552 68.868 0.047 0.000 0.927 45 T HN 0.428 nan 8.240 nan 0.000 0.485 46 T N 4.626 119.244 114.554 0.107 0.000 2.991 46 T HA 0.601 4.950 4.350 -0.000 0.000 0.347 46 T C 0.157 174.969 174.700 0.186 0.000 1.122 46 T CA -0.543 61.637 62.100 0.133 0.000 1.062 46 T CB 0.644 69.572 68.868 0.100 0.000 1.043 46 T HN 0.906 nan 8.240 nan 0.000 0.491 47 A N 2.862 125.798 122.820 0.193 0.000 2.511 47 A HA 0.474 4.793 4.320 -0.000 0.000 0.242 47 A C 0.647 178.379 177.584 0.247 0.000 1.069 47 A CA -0.008 52.150 52.037 0.201 0.000 0.763 47 A CB 0.024 19.120 19.000 0.161 0.000 1.001 47 A HN 0.616 nan 8.150 nan 0.000 0.498 48 T N 4.111 118.830 114.554 0.275 0.000 2.874 48 T HA 0.447 4.797 4.350 -0.000 0.000 0.321 48 T C -0.371 174.440 174.700 0.186 0.000 1.075 48 T CA -0.103 62.130 62.100 0.221 0.000 0.966 48 T CB -0.099 68.975 68.868 0.344 0.000 1.001 48 T HN 0.395 nan 8.240 nan 0.000 0.476 49 L N 3.743 124.981 121.223 0.026 0.000 2.305 49 L HA 0.483 4.822 4.340 -0.000 0.000 0.281 49 L C -0.388 176.288 176.870 -0.323 0.000 1.085 49 L CA -0.052 54.766 54.840 -0.037 0.000 0.813 49 L CB 0.166 42.187 42.059 -0.062 0.000 1.157 49 L HN 0.518 nan 8.230 nan 0.000 0.436 50 F N 4.312 124.135 119.950 -0.212 0.000 2.402 50 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 50 F C -0.234 175.400 175.800 -0.276 0.000 1.123 50 F CA -0.576 57.254 58.000 -0.283 0.000 1.021 50 F CB 1.511 40.433 39.000 -0.131 0.000 1.160 50 F HN 0.177 nan 8.300 nan 0.000 0.451 51 L N 5.741 126.784 121.223 -0.300 0.000 2.329 51 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 51 L C -0.167 176.621 176.870 -0.137 0.000 1.014 51 L CA -0.686 54.021 54.840 -0.222 0.000 0.814 51 L CB 0.657 42.677 42.059 -0.066 0.000 1.257 51 L HN 0.570 nan 8.230 nan 0.000 0.424 52 H N 2.304 121.325 119.070 -0.080 0.000 2.511 52 H HA 0.540 5.096 4.556 -0.000 0.000 0.346 52 H C 0.177 175.551 175.328 0.077 0.000 1.128 52 H CA -0.428 55.606 56.048 -0.023 0.000 1.342 52 H CB 0.718 30.437 29.762 -0.072 0.000 1.470 52 H HN 0.722 nan 8.280 nan 0.000 0.546 53 G N 0.680 109.645 108.800 0.274 0.000 2.570 53 G HA2 0.043 4.003 3.960 -0.000 0.000 0.276 53 G HA3 0.043 4.003 3.960 -0.000 0.000 0.276 53 G C -0.793 174.352 174.900 0.408 0.000 1.346 53 G CA -0.756 44.519 45.100 0.292 0.000 1.034 53 G HN 0.775 nan 8.290 nan 0.000 0.512 54 Y N -0.123 120.333 120.300 0.259 0.000 2.610 54 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 54 Y C 1.534 177.564 175.900 0.216 0.000 1.201 54 Y CA 1.408 59.655 58.100 0.246 0.000 1.465 54 Y CB 0.604 39.177 38.460 0.188 0.000 1.283 54 Y HN 1.065 nan 8.280 nan 0.000 0.563 55 G N 3.062 111.899 108.800 0.061 0.000 2.253 55 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 55 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 55 G C 0.567 175.495 174.900 0.047 0.000 0.998 55 G CA 0.116 45.284 45.100 0.113 0.000 0.621 55 G HN 1.234 nan 8.290 nan 0.000 0.524 56 G N -0.275 108.562 108.800 0.063 0.000 2.588 56 G HA2 0.764 4.724 3.960 -0.000 0.000 0.278 56 G HA3 0.764 4.724 3.960 -0.000 0.000 0.278 56 G C 0.393 174.954 174.900 -0.565 0.000 1.307 56 G CA 1.174 46.207 45.100 -0.111 0.000 1.016 56 G HN 1.811 nan 8.290 nan 0.000 0.503 57 S N -2.293 113.085 115.700 -0.537 0.000 2.843 57 S HA 0.346 4.816 4.470 -0.000 0.000 0.301 57 S C 0.768 175.198 174.600 -0.284 0.000 1.206 57 S CA 0.244 58.084 58.200 -0.601 0.000 0.875 57 S CB 1.177 64.196 63.200 -0.302 0.000 1.248 57 S HN 0.646 nan 8.310 nan 0.000 0.555 58 E N 0.854 120.959 120.200 -0.158 0.000 2.333 58 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 58 E C 1.536 178.100 176.600 -0.060 0.000 1.007 58 E CA 0.975 57.337 56.400 -0.063 0.000 0.845 58 E CB -0.423 29.251 29.700 -0.043 0.000 0.766 58 E HN 0.541 nan 8.360 nan 0.000 0.507 59 R N 0.376 120.834 120.500 -0.070 0.000 2.236 59 R HA 0.150 4.490 4.340 -0.000 0.000 0.208 59 R C 1.647 177.933 176.300 -0.023 0.000 1.036 59 R CA 0.954 57.029 56.100 -0.041 0.000 1.001 59 R CB 0.034 30.312 30.300 -0.037 0.000 0.896 59 R HN 0.153 nan 8.270 nan 0.000 0.464 60 S N 1.021 116.691 115.700 -0.050 0.000 2.461 60 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 60 S C 1.205 175.761 174.600 -0.074 0.000 1.005 60 S CA 0.920 59.073 58.200 -0.079 0.000 0.942 60 S CB 0.103 63.217 63.200 -0.143 0.000 0.776 60 S HN 0.421 nan 8.310 nan 0.000 0.514 61 E N 0.618 120.794 120.200 -0.040 0.000 2.400 61 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 61 E C 1.608 178.142 176.600 -0.111 0.000 1.012 61 E CA 0.462 56.831 56.400 -0.052 0.000 0.875 61 E CB -0.138 29.539 29.700 -0.037 0.000 0.859 61 E HN 0.277 nan 8.360 nan 0.000 0.498 62 T N 1.615 116.139 114.554 -0.050 0.000 2.652 62 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 62 T C 0.744 175.430 174.700 -0.023 0.000 1.039 62 T CA 0.915 62.981 62.100 -0.057 0.000 1.153 62 T CB -0.357 68.499 68.868 -0.020 0.000 0.863 62 T HN 0.122 nan 8.240 nan 0.000 0.428 66 K N 0.344 120.600 120.400 -0.240 0.000 2.283 66 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 66 K C 1.883 178.332 176.600 -0.252 0.000 1.048 66 K CA 2.090 58.238 56.287 -0.231 0.000 0.948 66 K CB 0.079 32.438 32.500 -0.235 0.000 0.742 66 K HN 0.594 nan 8.250 nan 0.000 0.458 67 Q N 0.376 120.007 119.800 -0.282 0.000 2.331 67 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 67 Q C 1.560 177.487 176.000 -0.122 0.000 0.944 67 Q CA 1.255 56.919 55.803 -0.231 0.000 0.892 67 Q CB 0.035 28.625 28.738 -0.246 0.000 0.983 67 Q HN 0.389 nan 8.270 nan 0.000 0.482 68 A N 0.085 122.838 122.820 -0.111 0.000 1.874 68 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 68 A C 1.986 179.448 177.584 -0.203 0.000 1.189 68 A CA 1.084 53.050 52.037 -0.118 0.000 0.615 68 A CB -0.661 18.265 19.000 -0.123 0.000 0.830 68 A HN 0.409 nan 8.150 nan 0.000 0.443 69 L N 0.088 121.190 121.223 -0.202 0.000 2.042 69 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 69 L C 1.833 178.614 176.870 -0.149 0.000 1.076 69 L CA 1.325 56.053 54.840 -0.187 0.000 0.749 69 L CB -0.846 41.114 42.059 -0.165 0.000 0.893 69 L HN 0.334 nan 8.230 nan 0.000 0.432 70 N N 0.211 118.830 118.700 -0.135 0.000 2.519 70 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 70 N C 1.308 176.764 175.510 -0.091 0.000 1.062 70 N CA 0.957 53.942 53.050 -0.108 0.000 0.910 70 N CB -0.159 38.261 38.487 -0.111 0.000 0.958 70 N HN 0.181 nan 8.380 nan 0.000 0.445 71 K N 0.310 120.651 120.400 -0.099 0.000 2.397 71 K HA 0.188 4.507 4.320 -0.000 0.000 0.202 71 K C -0.007 176.532 176.600 -0.101 0.000 1.022 71 K CA -0.195 56.047 56.287 -0.076 0.000 1.141 71 K CB 0.152 32.626 32.500 -0.044 0.000 0.857 71 K HN -0.054 nan 8.250 nan 0.000 0.514 72 N N -1.609 117.015 118.700 -0.125 0.000 2.946 72 N HA -0.242 4.498 4.740 -0.000 0.000 0.228 72 N C 0.909 176.302 175.510 -0.195 0.000 0.873 72 N CA 1.009 53.979 53.050 -0.134 0.000 1.029 72 N CB -1.486 36.945 38.487 -0.093 0.000 1.047 72 N HN 0.015 nan 8.380 nan 0.000 0.612 73 V N -1.021 118.733 119.914 -0.267 0.000 2.265 73 V HA -0.325 3.795 4.120 -0.000 0.000 0.259 73 V C 1.268 177.087 176.094 -0.459 0.000 1.084 73 V CA 2.593 64.611 62.300 -0.470 0.000 1.076 73 V CB -0.486 30.835 31.823 -0.838 0.000 0.680 73 V HN 0.715 nan 8.190 nan 0.000 0.452 74 T N -2.598 111.727 114.554 -0.382 0.000 2.830 74 T HA 0.279 4.629 4.350 -0.000 0.000 0.322 74 T C 0.236 174.813 174.700 -0.205 0.000 1.501 74 T CA -0.011 61.919 62.100 -0.282 0.000 1.036 74 T CB 1.399 70.081 68.868 -0.310 0.000 1.379 74 T HN 0.548 nan 8.240 nan 0.000 0.493 75 N N 0.938 119.546 118.700 -0.153 0.000 2.299 75 N HA 0.136 4.876 4.740 -0.000 0.000 0.187 75 N C -0.107 175.333 175.510 -0.117 0.000 1.099 75 N CA -0.466 52.509 53.050 -0.124 0.000 0.867 75 N CB 0.516 38.944 38.487 -0.099 0.000 0.974 75 N HN 0.357 nan 8.380 nan 0.000 0.477 76 E N 1.586 121.711 120.200 -0.125 0.000 2.167 76 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 76 E C -1.029 175.506 176.600 -0.108 0.000 1.016 76 E CA -0.352 55.978 56.400 -0.116 0.000 0.817 76 E CB 2.446 32.075 29.700 -0.117 0.000 1.080 76 E HN 0.011 nan 8.360 nan 0.000 0.397 77 V N 5.069 124.925 119.914 -0.096 0.000 2.841 77 V HA 0.567 4.686 4.120 -0.000 0.000 0.310 77 V C -0.033 176.024 176.094 -0.061 0.000 1.090 77 V CA -0.837 61.418 62.300 -0.074 0.000 0.930 77 V CB 2.140 33.911 31.823 -0.085 0.000 1.014 77 V HN 0.605 nan 8.190 nan 0.000 0.425 78 I N 0.499 121.050 120.570 -0.032 0.000 3.102 78 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 78 I C -0.823 175.334 176.117 0.067 0.000 1.246 78 I CA -0.456 60.846 61.300 0.003 0.000 0.979 78 I CB 2.905 40.886 38.000 -0.032 0.000 1.267 78 I HN 0.519 nan 8.210 nan 0.000 0.451 79 T N 3.086 117.706 114.554 0.110 0.000 2.797 79 T HA 0.725 5.075 4.350 -0.000 0.000 0.279 79 T C -0.204 174.625 174.700 0.215 0.000 0.991 79 T CA -0.477 61.696 62.100 0.121 0.000 0.979 79 T CB 1.459 70.364 68.868 0.062 0.000 0.943 79 T HN 0.793 nan 8.240 nan 0.000 0.444 80 A N 4.095 127.033 122.820 0.197 0.000 2.249 80 A HA 0.611 4.931 4.320 -0.000 0.000 0.314 80 A C 0.209 177.795 177.584 0.004 0.000 1.290 80 A CA -0.758 51.337 52.037 0.096 0.000 0.893 80 A CB 0.368 19.480 19.000 0.187 0.000 1.165 80 A HN 0.768 nan 8.150 nan 0.000 0.530 81 R N 1.422 121.901 120.500 -0.035 0.000 2.407 81 R HA 0.579 4.919 4.340 -0.000 0.000 0.303 81 R C -1.238 175.043 176.300 -0.032 0.000 0.981 81 R CA -0.553 55.554 56.100 0.012 0.000 0.905 81 R CB 1.961 32.298 30.300 0.062 0.000 1.099 81 R HN 0.474 nan 8.270 nan 0.000 0.459 82 V N 2.143 122.033 119.914 -0.040 0.000 2.407 82 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 82 V C 0.776 176.681 176.094 -0.315 0.000 1.018 82 V CA -0.874 61.286 62.300 -0.234 0.000 0.842 82 V CB 1.193 32.796 31.823 -0.367 0.000 0.996 82 V HN 1.002 nan 8.190 nan 0.000 0.426 83 S N 4.263 119.839 115.700 -0.207 0.000 2.659 83 S HA 0.039 4.509 4.470 -0.000 0.000 0.243 83 S C 1.343 175.774 174.600 -0.282 0.000 1.375 83 S CA 0.605 58.725 58.200 -0.133 0.000 0.991 83 S CB -0.163 63.057 63.200 0.033 0.000 0.898 83 S HN 0.702 nan 8.310 nan 0.000 0.520 84 S N 1.507 117.171 115.700 -0.060 0.000 2.441 84 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 84 S C 1.973 176.738 174.600 0.276 0.000 1.043 84 S CA 0.422 58.686 58.200 0.107 0.000 0.948 84 S CB -0.471 62.803 63.200 0.124 0.000 0.810 84 S HN 0.784 nan 8.310 nan 0.000 0.504 85 E N 1.841 122.140 120.200 0.166 0.000 2.110 85 E HA -0.011 4.338 4.350 -0.000 0.000 0.193 85 E C 1.276 178.059 176.600 0.305 0.000 0.988 85 E CA 1.017 57.538 56.400 0.202 0.000 0.804 85 E CB -0.694 29.076 29.700 0.118 0.000 0.745 85 E HN 0.566 nan 8.360 nan 0.000 0.458 86 G N 1.585 110.465 108.800 0.133 0.000 2.226 86 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.176 86 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.176 86 G C -0.277 174.574 174.900 -0.080 0.000 1.042 86 G CA -0.264 44.867 45.100 0.052 0.000 0.732 86 G HN 0.018 nan 8.290 nan 0.000 0.494 87 K N 0.297 120.595 120.400 -0.170 0.000 2.143 87 K HA 0.672 4.992 4.320 -0.000 0.000 0.272 87 K C 0.349 176.574 176.600 -0.626 0.000 1.001 87 K CA -0.648 55.431 56.287 -0.347 0.000 0.915 87 K CB 2.181 34.483 32.500 -0.329 0.000 1.047 87 K HN 0.318 nan 8.250 nan 0.000 0.458 88 V N 3.335 122.826 119.914 -0.706 0.000 2.384 88 V HA 0.369 4.488 4.120 -0.000 0.000 0.287 88 V C -0.958 174.592 176.094 -0.907 0.000 1.020 88 V CA -1.001 60.867 62.300 -0.721 0.000 0.850 88 V CB 0.355 31.837 31.823 -0.569 0.000 0.987 88 V HN 0.513 nan 8.190 nan 0.000 0.436 89 Y N 3.907 123.976 120.300 -0.387 0.000 2.328 89 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 89 Y C -0.419 175.298 175.900 -0.305 0.000 0.960 89 Y CA -0.881 57.051 58.100 -0.279 0.000 1.134 89 Y CB 1.317 39.701 38.460 -0.128 0.000 1.166 89 Y HN 0.511 nan 8.280 nan 0.000 0.464 90 F N 3.224 123.285 119.950 0.185 0.000 2.411 90 F HA 0.166 4.693 4.527 -0.000 0.000 0.350 90 F C 1.305 177.185 175.800 0.135 0.000 1.114 90 F CA -1.250 56.850 58.000 0.166 0.000 1.135 90 F CB 0.890 40.040 39.000 0.250 0.000 1.120 90 F HN 0.594 nan 8.300 nan 0.000 0.495 91 D N 1.640 122.195 120.400 0.258 0.000 2.144 91 D HA -0.115 4.524 4.640 -0.000 0.000 0.200 91 D C -0.107 176.266 176.300 0.122 0.000 0.978 91 D CA 1.347 55.433 54.000 0.144 0.000 0.833 91 D CB 0.078 40.929 40.800 0.085 0.000 0.961 91 D HN 0.495 nan 8.370 nan 0.000 0.470 92 K N -1.155 119.318 120.400 0.121 0.000 2.480 92 K HA 0.516 4.835 4.320 -0.000 0.000 0.258 92 K C -0.562 176.055 176.600 0.028 0.000 0.990 92 K CA -0.993 55.327 56.287 0.055 0.000 0.857 92 K CB 1.963 34.460 32.500 -0.005 0.000 1.384 92 K HN -0.276 nan 8.250 nan 0.000 0.446 93 K N 0.408 120.793 120.400 -0.025 0.000 2.520 93 K HA 0.563 4.883 4.320 -0.000 0.000 0.256 93 K C -0.574 175.758 176.600 -0.447 0.000 1.033 93 K CA -0.516 55.699 56.287 -0.120 0.000 1.007 93 K CB 0.522 33.076 32.500 0.089 0.000 1.330 93 K HN 0.375 nan 8.250 nan 0.000 0.507 94 L N 0.140 120.932 121.223 -0.718 0.000 2.371 94 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 94 L C -0.523 176.180 176.870 -0.279 0.000 1.006 94 L CA -0.668 53.767 54.840 -0.674 0.000 0.818 94 L CB 2.257 43.589 42.059 -1.211 0.000 1.354 94 L HN 0.835 nan 8.230 nan 0.000 0.415 99 A N 2.417 125.209 122.820 -0.047 0.000 2.317 99 A HA 0.761 5.081 4.320 -0.000 0.000 0.327 99 A C 0.599 178.153 177.584 -0.050 0.000 1.178 99 A CA -0.111 51.907 52.037 -0.032 0.000 0.817 99 A CB -0.072 18.905 19.000 -0.038 0.000 1.189 99 A HN 1.516 nan 8.150 nan 0.000 0.489 100 N N 0.333 119.046 118.700 0.022 0.000 2.716 100 N HA -0.128 4.611 4.740 -0.000 0.000 0.250 100 N C -2.458 173.076 175.510 0.039 0.000 1.033 100 N CA 0.325 53.424 53.050 0.080 0.000 0.727 100 N CB -1.298 37.035 38.487 -0.257 0.000 0.950 100 N HN 0.537 nan 8.380 nan 0.000 0.541 101 P HA 0.086 nan 4.420 nan 0.000 0.268 101 P C 0.054 177.423 177.300 0.115 0.000 1.204 101 P CA 0.618 63.727 63.100 0.014 0.000 0.768 101 P CB 0.682 32.370 31.700 -0.020 0.000 0.842 102 I N 3.053 123.665 120.570 0.071 0.000 2.354 102 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 102 I C 0.433 176.615 176.117 0.109 0.000 0.989 102 I CA -0.948 60.456 61.300 0.174 0.000 1.188 102 I CB 1.948 40.018 38.000 0.116 0.000 1.342 102 I HN 0.106 nan 8.210 nan 0.000 0.457 103 V N 6.440 126.453 119.914 0.166 0.000 2.487 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 103 V C -0.595 175.592 176.094 0.155 0.000 1.028 103 V CA -0.558 61.817 62.300 0.125 0.000 0.860 103 V CB 1.631 33.520 31.823 0.111 0.000 0.991 103 V HN 0.678 nan 8.190 nan 0.000 0.427 104 K N 5.156 125.621 120.400 0.107 0.000 2.234 104 K HA 0.635 4.955 4.320 -0.000 0.000 0.277 104 K C -0.914 175.730 176.600 0.074 0.000 1.038 104 K CA -0.460 55.879 56.287 0.086 0.000 0.888 104 K CB 1.850 34.362 32.500 0.021 0.000 1.091 104 K HN 0.661 nan 8.250 nan 0.000 0.467 105 V N 3.379 123.318 119.914 0.042 0.000 2.370 105 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 105 V C -0.149 175.894 176.094 -0.085 0.000 1.029 105 V CA -0.585 61.700 62.300 -0.025 0.000 0.870 105 V CB 1.104 32.885 31.823 -0.071 0.000 0.984 105 V HN 0.764 nan 8.190 nan 0.000 0.451 106 E N 4.486 124.654 120.200 -0.052 0.000 2.199 106 E HA 0.531 4.880 4.350 -0.000 0.000 0.265 106 E C -1.746 174.882 176.600 0.047 0.000 0.882 106 E CA -0.682 55.716 56.400 -0.003 0.000 0.759 106 E CB 1.332 31.003 29.700 -0.047 0.000 1.148 106 E HN 0.440 nan 8.360 nan 0.000 0.412 107 F N 3.862 123.933 119.950 0.201 0.000 2.410 107 F HA 0.336 4.863 4.527 -0.000 0.000 0.349 107 F C 1.439 177.156 175.800 -0.138 0.000 1.117 107 F CA -1.165 56.765 58.000 -0.118 0.000 1.104 107 F CB 1.236 40.159 39.000 -0.127 0.000 1.122 107 F HN 0.472 nan 8.300 nan 0.000 0.483 108 K N 0.662 121.045 120.400 -0.030 0.000 2.032 108 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 108 K C 0.297 176.885 176.600 -0.020 0.000 1.048 108 K CA 1.335 57.596 56.287 -0.043 0.000 0.927 108 K CB -0.110 32.356 32.500 -0.057 0.000 0.712 108 K HN 0.544 nan 8.250 nan 0.000 0.441 109 D N 2.079 122.449 120.400 -0.050 0.000 2.470 109 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 109 D C 0.246 176.656 176.300 0.184 0.000 1.196 109 D CA -0.121 53.924 54.000 0.076 0.000 0.979 109 D CB -0.347 40.572 40.800 0.199 0.000 1.059 109 D HN 0.138 nan 8.370 nan 0.000 0.515 110 N N 2.216 120.985 118.700 0.116 0.000 2.235 110 N HA -0.013 4.727 4.740 -0.000 0.000 0.209 110 N C 0.052 175.502 175.510 -0.101 0.000 1.122 110 N CA -0.223 52.912 53.050 0.142 0.000 0.845 110 N CB 0.451 38.968 38.487 0.051 0.000 1.004 110 N HN 0.176 nan 8.380 nan 0.000 0.499 111 K N 0.544 120.860 120.400 -0.140 0.000 2.646 111 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 111 K C -0.387 176.143 176.600 -0.117 0.000 1.069 111 K CA -0.367 55.680 56.287 -0.400 0.000 1.067 111 K CB 0.216 32.603 32.500 -0.188 0.000 0.807 111 K HN 0.008 nan 8.250 nan 0.000 0.482 112 N N 1.144 119.855 118.700 0.018 0.000 2.437 112 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 112 N C 0.667 176.193 175.510 0.027 0.000 1.041 112 N CA 0.053 53.138 53.050 0.058 0.000 0.940 112 N CB 1.197 39.759 38.487 0.125 0.000 1.133 112 N HN 0.278 nan 8.380 nan 0.000 0.506 113 G N 2.535 111.330 108.800 -0.008 0.000 3.124 113 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.212 113 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.212 113 G C 0.521 175.150 174.900 -0.452 0.000 1.181 113 G CA -0.277 44.752 45.100 -0.119 0.000 0.803 113 G HN 0.557 nan 8.290 nan 0.000 0.529 114 N N 0.756 119.253 118.700 -0.338 0.000 2.521 114 N HA 0.132 4.872 4.740 -0.000 0.000 0.236 114 N C 0.586 175.879 175.510 -0.361 0.000 1.067 114 N CA -0.520 52.286 53.050 -0.408 0.000 0.939 114 N CB 0.292 38.611 38.487 -0.279 0.000 1.201 114 N HN -0.046 nan 8.380 nan 0.000 0.511 115 F N 2.153 121.909 119.950 -0.324 0.000 2.192 115 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 115 F C 2.420 178.022 175.800 -0.331 0.000 1.079 115 F CA 0.956 58.689 58.000 -0.445 0.000 1.303 115 F CB -0.219 38.127 39.000 -1.089 0.000 1.024 115 F HN 0.464 nan 8.300 nan 0.000 0.494 116 K N 0.476 120.797 120.400 -0.133 0.000 2.228 116 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 116 K C 1.981 178.574 176.600 -0.012 0.000 1.051 116 K CA 1.061 57.369 56.287 0.035 0.000 0.960 116 K CB -0.046 32.477 32.500 0.038 0.000 0.743 116 K HN 0.319 nan 8.250 nan 0.000 0.458 117 E N 0.160 120.229 120.200 -0.218 0.000 2.250 117 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 117 E C 1.196 177.323 176.600 -0.789 0.000 0.986 117 E CA 0.229 56.349 56.400 -0.468 0.000 0.849 117 E CB 0.269 29.573 29.700 -0.659 0.000 0.797 117 E HN 0.362 nan 8.360 nan 0.000 0.482 118 N N -0.036 118.367 118.700 -0.495 0.000 2.463 118 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 118 N C 1.286 176.849 175.510 0.089 0.000 1.078 118 N CA 0.535 53.451 53.050 -0.224 0.000 0.902 118 N CB 0.453 39.000 38.487 0.101 0.000 0.970 118 N HN 0.072 nan 8.380 nan 0.000 0.451 119 A N -0.061 122.848 122.820 0.148 0.000 2.095 119 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 119 A C 1.778 179.551 177.584 0.315 0.000 1.162 119 A CA 0.050 52.280 52.037 0.322 0.000 0.753 119 A CB -0.354 18.910 19.000 0.441 0.000 0.840 119 A HN 0.347 nan 8.150 nan 0.000 0.468 120 Y N -0.796 119.541 120.300 0.061 0.000 2.263 120 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 120 Y C 1.929 177.812 175.900 -0.028 0.000 1.130 120 Y CA 1.154 59.245 58.100 -0.015 0.000 1.179 120 Y CB -0.263 38.151 38.460 -0.076 0.000 0.998 120 Y HN 0.414 nan 8.280 nan 0.000 0.532 121 W N 0.788 121.889 121.300 -0.332 0.000 2.355 121 W HA -0.185 4.475 4.660 -0.000 0.000 0.309 121 W C 2.416 178.736 176.519 -0.332 0.000 1.206 121 W CA 1.276 58.319 57.345 -0.502 0.000 1.284 121 W CB -1.197 27.818 29.460 -0.742 0.000 1.145 121 W HN 0.132 nan 8.180 nan 0.000 0.502 122 I N 0.618 121.231 120.570 0.073 0.000 2.248 122 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 122 I C 2.602 178.552 176.117 -0.279 0.000 1.107 122 I CA 1.689 62.976 61.300 -0.022 0.000 1.373 122 I CB -0.621 37.359 38.000 -0.033 0.000 1.055 122 I HN -0.107 nan 8.210 nan 0.000 0.418 123 K N 0.827 121.076 120.400 -0.251 0.000 2.288 123 K HA -0.159 4.161 4.320 -0.000 0.000 0.201 123 K C 1.689 178.146 176.600 -0.238 0.000 1.048 123 K CA 1.205 57.368 56.287 -0.206 0.000 0.956 123 K CB 0.097 32.340 32.500 -0.427 0.000 0.746 123 K HN 0.224 nan 8.250 nan 0.000 0.461 124 E N 0.608 120.616 120.200 -0.320 0.000 2.152 124 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 124 E C 2.024 178.544 176.600 -0.135 0.000 0.983 124 E CA 0.626 56.866 56.400 -0.267 0.000 0.818 124 E CB 0.031 29.511 29.700 -0.366 0.000 0.758 124 E HN 0.108 nan 8.360 nan 0.000 0.467 125 V N 1.002 120.861 119.914 -0.092 0.000 2.446 125 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 125 V C 2.472 178.600 176.094 0.057 0.000 1.039 125 V CA 0.876 63.182 62.300 0.011 0.000 1.045 125 V CB -0.438 31.416 31.823 0.051 0.000 0.681 125 V HN 0.165 nan 8.190 nan 0.000 0.459 126 L N 0.306 121.491 121.223 -0.064 0.000 2.046 126 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 126 L C 2.558 179.458 176.870 0.050 0.000 1.077 126 L CA 2.004 56.811 54.840 -0.055 0.000 0.747 126 L CB -0.580 41.388 42.059 -0.151 0.000 0.896 126 L HN 0.407 nan 8.230 nan 0.000 0.432 127 S N -1.476 114.242 115.700 0.031 0.000 2.561 127 S HA -0.074 4.395 4.470 -0.000 0.000 0.225 127 S C 1.823 176.449 174.600 0.044 0.000 0.977 127 S CA 0.466 58.695 58.200 0.048 0.000 0.926 127 S CB 0.061 63.277 63.200 0.027 0.000 0.769 127 S HN 0.345 nan 8.310 nan 0.000 0.533 128 Q N 0.407 120.256 119.800 0.081 0.000 2.297 128 Q HA 0.266 4.606 4.340 -0.000 0.000 0.203 128 Q C 1.938 178.029 176.000 0.151 0.000 0.931 128 Q CA 0.520 56.407 55.803 0.140 0.000 0.885 128 Q CB -0.240 28.613 28.738 0.191 0.000 0.991 128 Q HN 0.510 nan 8.270 nan 0.000 0.498 129 L N 0.602 121.951 121.223 0.209 0.000 2.362 129 L HA -0.124 4.215 4.340 -0.000 0.000 0.219 129 L C 2.353 179.279 176.870 0.093 0.000 1.134 129 L CA 1.002 55.934 54.840 0.153 0.000 0.807 129 L CB -0.056 42.121 42.059 0.196 0.000 0.927 129 L HN 0.102 nan 8.230 nan 0.000 0.447 130 K N -0.656 119.780 120.400 0.060 0.000 2.161 130 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 130 K C 2.225 178.817 176.600 -0.013 0.000 1.035 130 K CA 0.826 57.146 56.287 0.055 0.000 0.970 130 K CB 0.172 32.727 32.500 0.091 0.000 0.866 130 K HN 0.008 nan 8.250 nan 0.000 0.461 131 S N 1.347 117.029 115.700 -0.030 0.000 2.402 131 S HA -0.206 4.263 4.470 -0.000 0.000 0.233 131 S C 1.791 176.307 174.600 -0.139 0.000 1.030 131 S CA 1.455 59.619 58.200 -0.060 0.000 1.003 131 S CB -0.207 62.967 63.200 -0.044 0.000 0.813 131 S HN 0.384 nan 8.310 nan 0.000 0.477 132 Q N -0.873 118.750 119.800 -0.294 0.000 2.263 132 Q HA 0.186 4.526 4.340 -0.000 0.000 0.196 132 Q C 1.087 176.781 176.000 -0.511 0.000 0.965 132 Q CA 0.847 56.303 55.803 -0.578 0.000 0.851 132 Q CB 0.006 28.029 28.738 -1.192 0.000 0.948 132 Q HN 0.588 nan 8.270 nan 0.000 0.516 133 F N -1.192 118.724 119.950 -0.056 0.000 2.704 133 F HA 0.387 4.914 4.527 -0.000 0.000 0.304 133 F C 1.317 177.102 175.800 -0.024 0.000 1.094 133 F CA 0.418 58.380 58.000 -0.063 0.000 1.275 133 F CB 0.569 39.494 39.000 -0.125 0.000 1.073 133 F HN 0.206 nan 8.300 nan 0.000 0.586 134 G N 1.099 109.959 108.800 0.099 0.000 2.184 134 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 134 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 134 G C 0.276 175.239 174.900 0.106 0.000 0.975 134 G CA -0.020 45.130 45.100 0.084 0.000 0.642 134 G HN 0.263 nan 8.290 nan 0.000 0.536 135 I N 1.304 121.957 120.570 0.138 0.000 2.828 135 I HA 0.026 4.196 4.170 -0.000 0.000 0.292 135 I C 1.730 177.936 176.117 0.149 0.000 1.206 135 I CA 0.757 62.142 61.300 0.142 0.000 1.420 135 I CB 0.720 38.817 38.000 0.162 0.000 1.368 135 I HN 0.209 nan 8.210 nan 0.000 0.556 136 Q N 5.584 125.462 119.800 0.130 0.000 2.396 136 Q HA 0.109 4.449 4.340 -0.000 0.000 0.220 136 Q C -0.045 176.033 176.000 0.129 0.000 0.900 136 Q CA 0.459 56.335 55.803 0.122 0.000 0.925 136 Q CB 0.411 29.199 28.738 0.083 0.000 1.065 136 Q HN 0.795 nan 8.270 nan 0.000 0.535 137 Q N 0.123 120.000 119.800 0.128 0.000 2.484 137 Q HA 0.717 5.057 4.340 -0.000 0.000 0.285 137 Q C -0.913 175.196 176.000 0.181 0.000 1.097 137 Q CA -1.119 54.729 55.803 0.075 0.000 0.802 137 Q CB 2.094 30.825 28.738 -0.012 0.000 1.444 137 Q HN 0.038 nan 8.270 nan 0.000 0.429 138 F N -1.680 118.311 119.950 0.068 0.000 2.665 138 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 138 F C -1.653 174.163 175.800 0.026 0.000 1.112 138 F CA -1.154 56.882 58.000 0.060 0.000 0.972 138 F CB 1.414 40.466 39.000 0.086 0.000 1.295 138 F HN 0.345 nan 8.300 nan 0.000 0.440 139 N N 1.909 120.722 118.700 0.189 0.000 2.509 139 N HA 0.430 5.170 4.740 -0.000 0.000 0.287 139 N C -1.754 173.893 175.510 0.228 0.000 1.121 139 N CA -0.269 52.820 53.050 0.065 0.000 0.977 139 N CB 1.772 40.140 38.487 -0.198 0.000 1.167 139 N HN 0.739 nan 8.380 nan 0.000 0.476 140 F N 1.180 121.102 119.950 -0.045 0.000 2.507 140 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 140 F C -0.701 174.893 175.800 -0.344 0.000 1.116 140 F CA -0.880 56.958 58.000 -0.269 0.000 0.930 140 F CB 1.189 39.819 39.000 -0.618 0.000 1.146 140 F HN 0.142 nan 8.300 nan 0.000 0.447 141 V N 5.755 124.884 119.914 -1.308 0.000 2.638 141 V HA 0.987 5.107 4.120 -0.000 0.000 0.306 141 V C -0.902 174.468 176.094 -1.206 0.000 1.052 141 V CA 0.047 61.725 62.300 -1.035 0.000 0.885 141 V CB 1.327 32.583 31.823 -0.944 0.000 0.999 141 V HN 1.079 nan 8.190 nan 0.000 0.424 142 G N 3.747 112.213 108.800 -0.556 0.000 2.619 142 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 142 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 142 G C -1.781 173.141 174.900 0.038 0.000 1.334 142 G CA -0.668 44.290 45.100 -0.237 0.000 0.934 142 G HN 1.064 nan 8.290 nan 0.000 0.476 143 H N 1.099 120.148 119.070 -0.034 0.000 2.457 143 H HA 0.495 5.051 4.556 -0.000 0.000 0.335 143 H C 1.024 176.382 175.328 0.050 0.000 1.115 143 H CA 0.436 56.469 56.048 -0.025 0.000 1.219 143 H CB 1.540 31.221 29.762 -0.136 0.000 1.471 143 H HN 1.069 nan 8.280 nan 0.000 0.491 150 F N 3.117 123.164 119.950 0.161 0.000 2.698 150 F HA 0.540 5.067 4.527 -0.000 0.000 0.295 150 F C 2.016 177.924 175.800 0.179 0.000 1.124 150 F CA 0.828 58.838 58.000 0.017 0.000 1.426 150 F CB -0.070 38.606 39.000 -0.541 0.000 1.120 150 F HN 0.239 nan 8.300 nan 0.000 0.583 151 A N -0.779 122.168 122.820 0.212 0.000 2.016 151 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 151 A C 1.668 179.239 177.584 -0.022 0.000 1.162 151 A CA 1.018 53.110 52.037 0.092 0.000 0.662 151 A CB -1.089 18.022 19.000 0.185 0.000 0.812 151 A HN 0.363 nan 8.150 nan 0.000 0.450 152 F N -1.987 117.974 119.950 0.018 0.000 2.664 152 F HA 0.178 4.705 4.527 -0.000 0.000 0.296 152 F C 1.110 176.949 175.800 0.065 0.000 1.125 152 F CA -0.218 57.806 58.000 0.040 0.000 1.444 152 F CB -0.275 38.797 39.000 0.120 0.000 1.114 152 F HN 0.358 nan 8.300 nan 0.000 0.576 156 N N -0.250 118.239 118.700 -0.351 0.000 2.368 156 N HA 0.117 4.856 4.740 -0.000 0.000 0.178 156 N C 0.126 175.138 175.510 -0.829 0.000 1.076 156 N CA 0.735 53.462 53.050 -0.538 0.000 0.889 156 N CB 0.430 38.603 38.487 -0.523 0.000 1.040 156 N HN 0.247 nan 8.380 nan 0.000 0.463 157 Y N -1.053 119.000 120.300 -0.412 0.000 2.717 157 Y HA 0.383 4.933 4.550 -0.000 0.000 0.250 157 Y C 1.832 177.412 175.900 -0.533 0.000 1.149 157 Y CA -0.560 57.267 58.100 -0.456 0.000 1.211 157 Y CB 0.472 38.624 38.460 -0.512 0.000 1.289 157 Y HN -0.071 nan 8.280 nan 0.000 0.552 158 G N -0.512 108.043 108.800 -0.409 0.000 2.744 158 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.211 158 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.211 158 G C 0.987 175.743 174.900 -0.240 0.000 1.143 158 G CA 0.671 45.557 45.100 -0.357 0.000 0.788 158 G HN 0.173 nan 8.290 nan 0.000 0.534 159 D N -0.326 119.950 120.400 -0.206 0.000 2.449 159 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 159 D C 0.260 176.478 176.300 -0.137 0.000 1.094 159 D CA -0.276 53.626 54.000 -0.163 0.000 0.846 159 D CB 0.342 41.043 40.800 -0.164 0.000 1.003 159 D HN 0.110 nan 8.370 nan 0.000 0.504 160 D N 0.538 120.864 120.400 -0.123 0.000 2.449 160 D HA 0.034 4.674 4.640 -0.000 0.000 0.236 160 D C 1.115 177.347 176.300 -0.115 0.000 1.149 160 D CA 0.339 54.262 54.000 -0.128 0.000 0.878 160 D CB 0.874 41.649 40.800 -0.041 0.000 1.198 160 D HN -0.038 nan 8.370 nan 0.000 0.446 161 R N 1.031 121.408 120.500 -0.205 0.000 2.316 161 R HA 0.069 4.409 4.340 -0.000 0.000 0.201 161 R C 1.316 177.625 176.300 0.014 0.000 0.888 161 R CA 0.017 56.060 56.100 -0.095 0.000 1.041 161 R CB 0.106 30.354 30.300 -0.088 0.000 1.115 161 R HN 0.592 nan 8.270 nan 0.000 0.559 162 H N 0.019 119.127 119.070 0.063 0.000 2.562 162 H HA 0.112 4.668 4.556 -0.000 0.000 0.272 162 H C 0.037 175.423 175.328 0.096 0.000 1.019 162 H CA -0.080 56.010 56.048 0.069 0.000 1.160 162 H CB 0.310 30.109 29.762 0.062 0.000 1.334 162 H HN -0.173 nan 8.280 nan 0.000 0.611 163 L N 1.737 123.072 121.223 0.186 0.000 2.346 163 L HA 0.328 4.668 4.340 -0.000 0.000 0.276 163 L C -2.307 174.713 176.870 0.250 0.000 1.006 163 L CA -2.317 52.657 54.840 0.222 0.000 0.817 163 L CB 1.761 43.974 42.059 0.256 0.000 1.272 163 L HN -0.128 nan 8.230 nan 0.000 0.421 164 P HA -0.025 nan 4.420 nan 0.000 0.261 164 P C -0.489 177.043 177.300 0.387 0.000 1.173 164 P CA 0.112 63.427 63.100 0.359 0.000 0.760 164 P CB 0.383 32.367 31.700 0.472 0.000 0.783 165 Q N 2.036 121.905 119.800 0.114 0.000 2.259 165 Q HA 0.289 4.629 4.340 -0.000 0.000 0.249 165 Q C -0.090 175.619 176.000 -0.485 0.000 0.914 165 Q CA -0.838 54.915 55.803 -0.084 0.000 0.904 165 Q CB 0.942 29.647 28.738 -0.056 0.000 1.213 165 Q HN 0.346 nan 8.270 nan 0.000 0.428 166 L N 2.448 123.336 121.223 -0.559 0.000 2.417 166 L HA 0.092 4.432 4.340 -0.000 0.000 0.268 166 L C 0.709 177.362 176.870 -0.362 0.000 1.158 166 L CA 0.783 55.183 54.840 -0.732 0.000 0.819 166 L CB 0.476 42.343 42.059 -0.320 0.000 1.112 166 L HN 0.483 nan 8.230 nan 0.000 0.458 167 K N 2.756 122.975 120.400 -0.302 0.000 2.418 167 K HA 0.296 4.615 4.320 -0.000 0.000 0.208 167 K C -0.044 176.491 176.600 -0.109 0.000 1.261 167 K CA 0.300 56.487 56.287 -0.166 0.000 0.874 167 K CB 0.378 32.783 32.500 -0.158 0.000 1.451 167 K HN 0.487 nan 8.250 nan 0.000 0.466 168 K N 0.867 121.191 120.400 -0.126 0.000 2.350 168 K HA 0.339 4.659 4.320 -0.000 0.000 0.241 168 K C -1.185 175.463 176.600 0.079 0.000 0.994 168 K CA -0.505 55.729 56.287 -0.087 0.000 0.839 168 K CB 2.554 34.814 32.500 -0.401 0.000 1.244 168 K HN -0.037 nan 8.250 nan 0.000 0.443 169 E N 1.405 121.760 120.200 0.258 0.000 2.287 169 E HA 0.277 4.626 4.350 -0.000 0.000 0.274 169 E C -1.806 174.997 176.600 0.339 0.000 0.896 169 E CA -0.648 55.944 56.400 0.321 0.000 0.788 169 E CB 1.755 31.713 29.700 0.429 0.000 1.244 169 E HN 0.191 nan 8.360 nan 0.000 0.408 170 V N 4.509 124.548 119.914 0.208 0.000 2.417 170 V HA 0.445 4.564 4.120 -0.000 0.000 0.291 170 V C -0.492 175.680 176.094 0.130 0.000 1.024 170 V CA -0.918 61.458 62.300 0.127 0.000 0.861 170 V CB 1.681 33.526 31.823 0.036 0.000 0.985 170 V HN 0.633 nan 8.190 nan 0.000 0.436 171 N N 4.678 123.477 118.700 0.165 0.000 2.524 171 N HA 0.519 5.259 4.740 -0.000 0.000 0.261 171 N C -1.007 174.627 175.510 0.205 0.000 0.998 171 N CA -0.284 52.914 53.050 0.247 0.000 0.915 171 N CB 2.191 40.908 38.487 0.384 0.000 1.187 171 N HN 0.496 nan 8.380 nan 0.000 0.507 172 I N 1.458 122.126 120.570 0.164 0.000 2.312 172 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 172 I C 0.905 177.092 176.117 0.116 0.000 1.008 172 I CA -0.221 61.176 61.300 0.162 0.000 1.226 172 I CB 1.235 39.357 38.000 0.203 0.000 1.371 172 I HN 0.624 nan 8.210 nan 0.000 0.468 173 A N 4.757 127.669 122.820 0.154 0.000 2.640 173 A HA -0.140 4.180 4.320 -0.000 0.000 0.300 173 A C 1.036 178.642 177.584 0.037 0.000 1.499 173 A CA 0.520 52.632 52.037 0.126 0.000 0.759 173 A CB -2.174 16.859 19.000 0.055 0.000 1.048 173 A HN 1.064 nan 8.150 nan 0.000 0.450 174 G N -1.040 107.785 108.800 0.042 0.000 2.368 174 G HA2 0.447 4.407 3.960 -0.000 0.000 0.233 174 G HA3 0.447 4.407 3.960 -0.000 0.000 0.233 174 G C 0.659 175.332 174.900 -0.379 0.000 1.267 174 G CA 0.332 45.249 45.100 -0.306 0.000 0.873 174 G HN 1.897 nan 8.290 nan 0.000 0.539 175 V N 0.632 120.215 119.914 -0.551 0.000 2.894 175 V HA 0.286 4.406 4.120 -0.000 0.000 0.373 175 V C 0.804 176.797 176.094 -0.168 0.000 1.286 175 V CA -0.790 61.372 62.300 -0.230 0.000 1.331 175 V CB -1.317 30.452 31.823 -0.091 0.000 1.415 175 V HN 0.641 nan 8.190 nan 0.000 0.585 176 Y N 0.354 120.731 120.300 0.127 0.000 2.163 176 Y HA 0.005 4.555 4.550 -0.000 0.000 0.288 176 Y C 2.129 178.201 175.900 0.288 0.000 1.136 176 Y CA 1.842 60.064 58.100 0.202 0.000 1.147 176 Y CB -0.251 38.366 38.460 0.260 0.000 0.987 176 Y HN 0.528 nan 8.280 nan 0.000 0.509 177 N N 0.629 119.497 118.700 0.280 0.000 2.558 177 N HA 0.339 5.079 4.740 -0.000 0.000 0.281 177 N C -0.142 175.391 175.510 0.039 0.000 1.219 177 N CA 0.732 53.808 53.050 0.044 0.000 0.942 177 N CB -0.141 38.165 38.487 -0.301 0.000 1.241 177 N HN 0.482 nan 8.380 nan 0.000 0.511 178 G N -0.212 108.646 108.800 0.096 0.000 2.422 178 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.607 178 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.607 178 G C -1.207 173.721 174.900 0.047 0.000 1.270 178 G CA -0.711 44.434 45.100 0.075 0.000 0.992 178 G HN 0.143 nan 8.290 nan 0.000 0.499 179 I N 0.152 120.742 120.570 0.033 0.000 2.785 179 I HA 0.459 4.629 4.170 -0.000 0.000 0.302 179 I C 0.654 176.765 176.117 -0.011 0.000 1.069 179 I CA -0.973 60.328 61.300 0.002 0.000 1.045 179 I CB 1.950 39.946 38.000 -0.007 0.000 1.236 179 I HN 0.517 nan 8.210 nan 0.000 0.429 180 L N 3.895 125.103 121.223 -0.026 0.000 2.467 180 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 180 L C 0.399 177.252 176.870 -0.027 0.000 1.205 180 L CA 0.425 55.252 54.840 -0.022 0.000 0.828 180 L CB 0.032 42.076 42.059 -0.025 0.000 1.101 180 L HN 0.789 nan 8.230 nan 0.000 0.479 184 E N -0.105 120.098 120.200 0.004 0.000 2.447 184 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 184 E C -1.541 175.056 176.600 -0.005 0.000 1.053 184 E CA -0.497 55.901 56.400 -0.004 0.000 0.840 184 E CB 1.437 31.132 29.700 -0.007 0.000 1.409 184 E HN 0.104 nan 8.360 nan 0.000 0.461 185 N N -0.266 118.430 118.700 -0.006 0.000 2.697 185 N HA 0.330 5.069 4.740 -0.000 0.000 0.272 185 N C -1.110 174.401 175.510 0.002 0.000 1.381 185 N CA -0.517 52.531 53.050 -0.003 0.000 0.797 185 N CB 2.006 40.492 38.487 -0.002 0.000 1.523 185 N HN 0.188 nan 8.380 nan 0.000 0.518 186 V N 1.861 121.780 119.914 0.008 0.000 2.521 186 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 186 V C 0.860 176.974 176.094 0.034 0.000 1.034 186 V CA 0.199 62.512 62.300 0.022 0.000 1.045 186 V CB -0.468 31.368 31.823 0.020 0.000 0.974 186 V HN 0.833 nan 8.190 nan 0.000 0.480 187 N N 1.327 120.060 118.700 0.055 0.000 2.732 187 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 187 N C 1.407 176.926 175.510 0.014 0.000 1.097 187 N CA 1.036 54.122 53.050 0.060 0.000 0.812 187 N CB -0.533 38.016 38.487 0.104 0.000 1.148 187 N HN 0.942 nan 8.380 nan 0.000 0.572 188 E N 1.163 121.363 120.200 0.001 0.000 2.014 188 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 188 E C 0.533 177.113 176.600 -0.033 0.000 0.980 188 E CA 0.539 56.930 56.400 -0.014 0.000 0.807 188 E CB 0.257 29.949 29.700 -0.014 0.000 0.770 188 E HN 0.355 nan 8.360 nan 0.000 0.451 189 I N 1.245 121.789 120.570 -0.044 0.000 2.581 189 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 189 I C -0.218 175.850 176.117 -0.082 0.000 1.047 189 I CA -0.412 60.845 61.300 -0.070 0.000 1.374 189 I CB 1.022 38.971 38.000 -0.085 0.000 1.423 189 I HN 0.214 nan 8.210 nan 0.000 0.549 190 I N 5.047 125.557 120.570 -0.101 0.000 2.828 190 I HA 0.375 4.545 4.170 -0.000 0.000 0.302 190 I C -0.649 175.392 176.117 -0.126 0.000 1.101 190 I CA -0.582 60.654 61.300 -0.105 0.000 1.031 190 I CB 2.262 40.208 38.000 -0.091 0.000 1.231 190 I HN 0.239 nan 8.210 nan 0.000 0.427 191 V N 1.515 121.359 119.914 -0.117 0.000 2.604 191 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 191 V C -0.547 175.485 176.094 -0.103 0.000 1.043 191 V CA -0.635 61.592 62.300 -0.122 0.000 0.888 191 V CB 1.478 33.242 31.823 -0.098 0.000 0.995 191 V HN 0.785 nan 8.190 nan 0.000 0.429 192 D N 4.085 124.414 120.400 -0.119 0.000 2.342 192 D HA 0.227 4.867 4.640 -0.000 0.000 0.284 192 D C 1.099 177.364 176.300 -0.059 0.000 1.198 192 D CA -0.133 53.813 54.000 -0.091 0.000 1.061 192 D CB 0.273 41.007 40.800 -0.109 0.000 1.130 192 D HN 0.376 nan 8.370 nan 0.000 0.541 193 K N -0.610 119.763 120.400 -0.044 0.000 2.026 193 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 193 K C 1.873 178.466 176.600 -0.012 0.000 1.048 193 K CA 1.424 57.699 56.287 -0.019 0.000 0.929 193 K CB -0.478 32.013 32.500 -0.015 0.000 0.713 193 K HN 0.566 nan 8.250 nan 0.000 0.439 194 Q N -0.186 119.604 119.800 -0.017 0.000 2.280 194 Q HA 0.203 4.543 4.340 -0.000 0.000 0.202 194 Q C 0.560 176.586 176.000 0.043 0.000 0.903 194 Q CA 0.343 56.158 55.803 0.020 0.000 0.948 194 Q CB 0.378 29.174 28.738 0.097 0.000 1.058 194 Q HN 0.423 nan 8.270 nan 0.000 0.493 195 G N 2.313 111.104 108.800 -0.015 0.000 2.160 195 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.251 195 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.251 195 G C 0.002 174.865 174.900 -0.061 0.000 1.008 195 G CA 0.514 45.611 45.100 -0.006 0.000 0.724 195 G HN 0.372 nan 8.290 nan 0.000 0.514 196 K N 1.029 121.240 120.400 -0.315 0.000 2.339 196 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 196 K C -2.177 174.194 176.600 -0.382 0.000 1.050 196 K CA -1.775 54.087 56.287 -0.709 0.000 0.956 196 K CB 0.865 32.651 32.500 -1.190 0.000 0.990 196 K HN 0.067 nan 8.250 nan 0.000 0.475 197 P HA -0.006 nan 4.420 nan 0.000 0.271 197 P C -0.078 177.091 177.300 -0.219 0.000 1.216 197 P CA -0.280 62.647 63.100 -0.289 0.000 0.776 197 P CB 1.328 32.767 31.700 -0.435 0.000 0.881 198 S N 2.786 118.387 115.700 -0.165 0.000 2.474 198 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 198 S C 0.830 175.368 174.600 -0.102 0.000 0.997 198 S CA 0.556 58.683 58.200 -0.122 0.000 0.949 198 S CB -0.159 62.984 63.200 -0.096 0.000 0.766 198 S HN 0.538 nan 8.310 nan 0.000 0.517 202 A N 1.113 124.028 122.820 0.159 0.000 1.870 202 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 202 A C 2.032 179.758 177.584 0.238 0.000 1.286 202 A CA 3.791 55.932 52.037 0.174 0.000 0.682 202 A CB -1.367 17.726 19.000 0.155 0.000 0.844 202 A HN 0.877 nan 8.150 nan 0.000 0.460 203 A N -2.541 120.462 122.820 0.305 0.000 1.933 203 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 203 A C 2.135 179.913 177.584 0.323 0.000 1.175 203 A CA 1.829 54.105 52.037 0.398 0.000 0.628 203 A CB -0.867 18.419 19.000 0.478 0.000 0.814 203 A HN 0.843 nan 8.150 nan 0.000 0.444 204 Y N 0.684 121.088 120.300 0.174 0.000 2.298 204 Y HA -0.257 4.293 4.550 -0.001 0.000 0.287 204 Y C 2.445 178.400 175.900 0.091 0.000 1.164 204 Y CA 2.102 60.281 58.100 0.130 0.000 1.229 204 Y CB -0.102 38.431 38.460 0.122 0.000 0.977 204 Y HN 0.305 nan 8.280 nan 0.000 0.538 205 R N -0.607 120.011 120.500 0.197 0.000 2.100 205 R HA -0.083 4.257 4.340 -0.000 0.000 0.220 205 R C 2.034 178.345 176.300 0.019 0.000 1.091 205 R CA 1.292 57.462 56.100 0.117 0.000 0.986 205 R CB -0.322 30.066 30.300 0.148 0.000 0.888 205 R HN 0.449 nan 8.270 nan 0.000 0.444 206 Q N 0.606 120.427 119.800 0.036 0.000 2.439 206 Q HA -0.054 4.286 4.340 -0.000 0.000 0.211 206 Q C 1.215 177.093 176.000 -0.204 0.000 0.978 206 Q CA 0.789 56.569 55.803 -0.039 0.000 0.897 206 Q CB 0.090 28.866 28.738 0.063 0.000 0.956 206 Q HN 0.333 nan 8.270 nan 0.000 0.483 207 L N 0.089 121.170 121.223 -0.237 0.000 2.818 207 L HA 0.081 4.420 4.340 -0.000 0.000 0.243 207 L C 1.187 177.881 176.870 -0.293 0.000 1.185 207 L CA -0.334 54.305 54.840 -0.336 0.000 0.988 207 L CB 0.222 42.062 42.059 -0.364 0.000 1.292 207 L HN 0.250 nan 8.230 nan 0.000 0.519 208 L N -0.413 120.686 121.223 -0.206 0.000 2.093 208 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 208 L C 1.700 178.560 176.870 -0.017 0.000 1.085 208 L CA 1.498 56.256 54.840 -0.137 0.000 0.755 208 L CB -0.521 41.510 42.059 -0.046 0.000 0.904 208 L HN 0.193 nan 8.230 nan 0.000 0.435 209 S N 0.289 115.936 115.700 -0.088 0.000 2.767 209 S HA 0.059 4.529 4.470 -0.000 0.000 0.253 209 S C 1.349 175.737 174.600 -0.353 0.000 1.082 209 S CA -0.173 57.894 58.200 -0.222 0.000 1.148 209 S CB -0.105 62.952 63.200 -0.239 0.000 0.808 209 S HN 0.157 nan 8.310 nan 0.000 0.466 210 L N 1.149 122.253 121.223 -0.197 0.000 2.477 210 L HA 0.164 4.503 4.340 -0.000 0.000 0.220 210 L C 1.693 178.536 176.870 -0.046 0.000 1.106 210 L CA 0.889 55.637 54.840 -0.153 0.000 0.851 210 L CB -0.492 41.481 42.059 -0.143 0.000 0.994 210 L HN 0.556 nan 8.230 nan 0.000 0.462 211 Y N -1.288 118.935 120.300 -0.128 0.000 2.224 211 Y HA -0.128 4.421 4.550 -0.000 0.000 0.289 211 Y C 2.049 177.931 175.900 -0.030 0.000 1.146 211 Y CA 1.063 59.110 58.100 -0.089 0.000 1.182 211 Y CB -1.273 37.086 38.460 -0.169 0.000 0.983 211 Y HN 0.008 nan 8.280 nan 0.000 0.524 212 K N 0.439 120.339 120.400 -0.832 0.000 2.286 212 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 212 K C 1.634 178.081 176.600 -0.253 0.000 1.045 212 K CA 1.607 57.565 56.287 -0.548 0.000 0.935 212 K CB -0.184 31.948 32.500 -0.613 0.000 0.737 212 K HN 0.436 nan 8.250 nan 0.000 0.460 213 I N -1.115 119.346 120.570 -0.183 0.000 2.731 213 I HA -0.115 4.055 4.170 -0.000 0.000 0.260 213 I C 1.699 177.739 176.117 -0.129 0.000 1.138 213 I CA 1.099 62.302 61.300 -0.163 0.000 1.461 213 I CB -0.977 36.903 38.000 -0.201 0.000 1.128 213 I HN 0.052 nan 8.210 nan 0.000 0.438 214 Y N 1.169 121.407 120.300 -0.103 0.000 2.395 214 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 214 Y C 1.798 177.682 175.900 -0.027 0.000 1.123 214 Y CA -0.102 57.971 58.100 -0.045 0.000 1.227 214 Y CB -0.337 38.115 38.460 -0.014 0.000 1.012 214 Y HN 0.057 nan 8.280 nan 0.000 0.552 215 C N 1.452 120.818 119.300 0.109 0.000 2.437 215 C HA 0.198 4.658 4.460 -0.000 0.000 0.399 215 C C 1.794 176.797 174.990 0.021 0.000 1.478 215 C CA 1.458 60.513 59.018 0.061 0.000 1.538 215 C CB -1.010 26.750 27.740 0.033 0.000 2.506 215 C HN 0.930 nan 8.230 nan 0.000 0.603 216 G N 4.008 112.825 108.800 0.028 0.000 2.189 216 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 216 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 216 G C 0.739 175.637 174.900 -0.003 0.000 0.975 216 G CA 0.767 45.872 45.100 0.009 0.000 0.644 216 G HN 0.806 nan 8.290 nan 0.000 0.537 217 K N 0.406 120.803 120.400 -0.004 0.000 2.374 217 K HA 0.302 4.622 4.320 -0.000 0.000 0.196 217 K C 1.088 177.686 176.600 -0.003 0.000 1.023 217 K CA 0.315 56.586 56.287 -0.027 0.000 1.103 217 K CB 0.093 32.547 32.500 -0.077 0.000 0.848 217 K HN 0.535 nan 8.250 nan 0.000 0.528 218 E N 0.699 120.916 120.200 0.029 0.000 2.494 218 E HA -0.244 4.106 4.350 -0.000 0.000 0.249 218 E C -0.597 176.037 176.600 0.056 0.000 1.184 218 E CA 0.406 56.831 56.400 0.042 0.000 0.727 218 E CB -1.650 28.063 29.700 0.021 0.000 1.281 218 E HN 0.429 nan 8.360 nan 0.000 0.405 219 I N 1.677 122.300 120.570 0.089 0.000 2.517 219 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 219 I C 1.067 177.300 176.117 0.193 0.000 1.106 219 I CA 0.516 61.892 61.300 0.125 0.000 1.402 219 I CB 0.317 38.420 38.000 0.172 0.000 1.399 219 I HN 0.046 nan 8.210 nan 0.000 0.535 220 E N 5.124 125.423 120.200 0.166 0.000 2.343 220 E HA 0.494 4.844 4.350 -0.000 0.000 0.269 220 E C -1.020 175.795 176.600 0.358 0.000 1.047 220 E CA -0.515 56.035 56.400 0.250 0.000 0.874 220 E CB 1.944 31.781 29.700 0.228 0.000 1.033 220 E HN 0.281 nan 8.360 nan 0.000 0.409 221 V N 3.280 123.401 119.914 0.346 0.000 2.686 221 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 221 V C -1.239 174.834 176.094 -0.035 0.000 1.065 221 V CA -0.849 61.604 62.300 0.256 0.000 0.894 221 V CB 1.749 33.722 31.823 0.250 0.000 1.004 221 V HN 0.429 nan 8.190 nan 0.000 0.424 222 L N 4.392 125.515 121.223 -0.168 0.000 2.362 222 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 222 L C -0.640 176.103 176.870 -0.212 0.000 0.998 222 L CA 0.019 54.569 54.840 -0.483 0.000 0.820 222 L CB 1.875 43.298 42.059 -1.059 0.000 1.270 222 L HN 0.625 nan 8.230 nan 0.000 0.415 223 N N 5.345 123.912 118.700 -0.221 0.000 2.564 223 N HA 0.433 5.173 4.740 -0.000 0.000 0.248 223 N C -1.506 174.030 175.510 0.044 0.000 0.986 223 N CA -0.214 52.849 53.050 0.022 0.000 0.921 223 N CB 0.666 39.198 38.487 0.074 0.000 1.136 223 N HN 0.639 nan 8.380 nan 0.000 0.509 224 I N 4.822 125.455 120.570 0.105 0.000 2.339 224 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 224 I C -0.687 175.540 176.117 0.183 0.000 0.994 224 I CA -0.785 60.550 61.300 0.060 0.000 1.191 224 I CB 0.526 38.569 38.000 0.072 0.000 1.343 224 I HN 0.419 nan 8.210 nan 0.000 0.458 225 Y N 3.735 124.155 120.300 0.199 0.000 2.615 225 Y HA 0.920 5.469 4.550 -0.001 0.000 0.341 225 Y C -0.193 175.834 175.900 0.212 0.000 1.089 225 Y CA -1.536 56.670 58.100 0.176 0.000 1.049 225 Y CB 1.084 39.641 38.460 0.162 0.000 1.296 225 Y HN 0.461 nan 8.280 nan 0.000 0.470 226 G N 0.084 109.096 108.800 0.352 0.000 2.448 226 G HA2 0.445 4.405 3.960 -0.000 0.000 0.324 226 G HA3 0.445 4.405 3.960 -0.000 0.000 0.324 226 G C -2.015 173.043 174.900 0.264 0.000 1.203 226 G CA -0.697 44.564 45.100 0.267 0.000 0.954 226 G HN 0.651 nan 8.290 nan 0.000 0.480 227 D N 2.255 122.782 120.400 0.212 0.000 2.464 227 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 227 D C 1.607 177.973 176.300 0.110 0.000 1.104 227 D CA -0.593 53.511 54.000 0.174 0.000 0.883 227 D CB 1.113 42.026 40.800 0.188 0.000 1.050 227 D HN 0.160 nan 8.370 nan 0.000 0.524 228 L N 2.540 123.814 121.223 0.085 0.000 2.189 228 L HA -0.168 4.171 4.340 -0.000 0.000 0.214 228 L C 0.844 177.731 176.870 0.028 0.000 1.097 228 L CA 1.082 55.954 54.840 0.053 0.000 0.764 228 L CB -0.189 41.894 42.059 0.039 0.000 0.900 228 L HN 0.526 nan 8.230 nan 0.000 0.436 229 E N -0.955 119.251 120.200 0.010 0.000 3.898 229 E HA -0.211 4.139 4.350 -0.000 0.000 0.328 229 E C 0.320 176.892 176.600 -0.047 0.000 0.770 229 E CA 0.991 57.381 56.400 -0.016 0.000 1.267 229 E CB -1.639 28.067 29.700 0.010 0.000 1.646 229 E HN 0.769 nan 8.360 nan 0.000 0.420 230 D N 0.476 120.844 120.400 -0.053 0.000 2.325 230 D HA 0.262 4.901 4.640 -0.000 0.000 0.234 230 D C 1.338 177.586 176.300 -0.087 0.000 1.122 230 D CA 0.728 54.697 54.000 -0.051 0.000 0.850 230 D CB -0.098 40.685 40.800 -0.029 0.000 0.921 230 D HN 0.388 nan 8.370 nan 0.000 0.513 231 G N -0.051 108.652 108.800 -0.162 0.000 2.141 231 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 231 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 231 G C 0.816 175.561 174.900 -0.259 0.000 0.982 231 G CA 0.541 45.514 45.100 -0.213 0.000 0.662 231 G HN 0.798 nan 8.290 nan 0.000 0.527 232 S N -1.190 114.360 115.700 -0.250 0.000 2.666 232 S HA 0.300 4.770 4.470 -0.000 0.000 0.239 232 S C 0.699 175.276 174.600 -0.038 0.000 1.031 232 S CA 0.851 58.981 58.200 -0.117 0.000 1.015 232 S CB -0.080 63.099 63.200 -0.035 0.000 0.981 232 S HN 1.193 nan 8.310 nan 0.000 0.547 233 H N 2.095 121.188 119.070 0.038 0.000 2.527 233 H HA -0.109 4.447 4.556 -0.000 0.000 0.321 233 H C 0.245 175.608 175.328 0.058 0.000 1.092 233 H CA 0.804 56.883 56.048 0.051 0.000 1.118 233 H CB -2.084 27.700 29.762 0.037 0.000 1.536 233 H HN 0.768 nan 8.280 nan 0.000 0.407 234 S N -1.015 114.764 115.700 0.132 0.000 2.656 234 S HA 0.373 4.843 4.470 -0.000 0.000 0.273 234 S C -0.067 174.611 174.600 0.129 0.000 1.168 234 S CA -0.560 57.712 58.200 0.120 0.000 0.817 234 S CB 2.020 65.265 63.200 0.076 0.000 1.146 234 S HN 0.221 nan 8.310 nan 0.000 0.475 235 D N -0.879 119.610 120.400 0.148 0.000 2.587 235 D HA 0.369 5.008 4.640 -0.000 0.000 0.233 235 D C 1.346 177.734 176.300 0.146 0.000 1.213 235 D CA 0.299 54.406 54.000 0.178 0.000 0.827 235 D CB -0.379 40.585 40.800 0.274 0.000 1.006 235 D HN 1.327 nan 8.370 nan 0.000 0.490 236 G N 1.078 109.927 108.800 0.081 0.000 2.363 236 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.238 236 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.238 236 G C 1.452 176.348 174.900 -0.006 0.000 1.062 236 G CA 0.212 45.338 45.100 0.043 0.000 0.629 236 G HN 0.397 nan 8.290 nan 0.000 0.514 237 R N -0.594 119.876 120.500 -0.051 0.000 2.243 237 R HA 0.443 4.783 4.340 -0.000 0.000 0.193 237 R C 0.620 176.829 176.300 -0.153 0.000 0.933 237 R CA 1.103 57.089 56.100 -0.190 0.000 1.105 237 R CB 0.514 30.485 30.300 -0.549 0.000 1.169 237 R HN 0.404 nan 8.270 nan 0.000 0.599 238 V N 0.651 120.518 119.914 -0.078 0.000 2.919 238 V HA 0.329 4.449 4.120 -0.000 0.000 0.316 238 V C 0.069 176.184 176.094 0.035 0.000 1.077 238 V CA -0.878 61.413 62.300 -0.015 0.000 0.977 238 V CB 2.120 33.962 31.823 0.032 0.000 1.039 238 V HN 0.108 nan 8.190 nan 0.000 0.441 239 S N 1.396 117.108 115.700 0.021 0.000 2.586 239 S HA 0.238 4.707 4.470 -0.000 0.000 0.274 239 S C 1.034 175.637 174.600 0.006 0.000 1.281 239 S CA -0.289 57.926 58.200 0.024 0.000 1.035 239 S CB 0.337 63.539 63.200 0.004 0.000 0.962 239 S HN 0.765 nan 8.310 nan 0.000 0.512 240 N N 1.896 120.600 118.700 0.008 0.000 2.120 240 N HA -0.149 4.590 4.740 -0.000 0.000 0.188 240 N C 1.956 177.339 175.510 -0.213 0.000 1.024 240 N CA 1.394 54.377 53.050 -0.112 0.000 0.852 240 N CB -0.150 38.337 38.487 0.001 0.000 1.003 240 N HN 0.767 nan 8.380 nan 0.000 0.424 241 S N 0.316 115.948 115.700 -0.114 0.000 2.400 241 S HA -0.182 4.287 4.470 -0.000 0.000 0.232 241 S C 2.044 176.596 174.600 -0.081 0.000 1.025 241 S CA 1.326 59.460 58.200 -0.110 0.000 0.993 241 S CB -0.470 62.673 63.200 -0.095 0.000 0.808 241 S HN 0.244 nan 8.310 nan 0.000 0.478 242 S N 2.059 117.731 115.700 -0.046 0.000 2.351 242 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 242 S C 2.081 176.766 174.600 0.143 0.000 1.035 242 S CA 1.812 60.024 58.200 0.021 0.000 1.031 242 S CB -0.843 62.366 63.200 0.016 0.000 0.928 242 S HN 0.689 nan 8.310 nan 0.000 0.433 243 S N 1.004 116.757 115.700 0.088 0.000 2.387 243 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 243 S C 1.930 176.615 174.600 0.141 0.000 1.026 243 S CA 0.590 58.937 58.200 0.245 0.000 0.972 243 S CB -0.433 62.841 63.200 0.124 0.000 0.814 243 S HN 0.564 nan 8.310 nan 0.000 0.477 244 Q N 1.282 120.987 119.800 -0.159 0.000 2.364 244 Q HA -0.048 4.291 4.340 -0.000 0.000 0.207 244 Q C 1.825 177.856 176.000 0.052 0.000 0.970 244 Q CA 1.166 56.901 55.803 -0.113 0.000 0.888 244 Q CB -0.196 28.410 28.738 -0.219 0.000 0.951 244 Q HN 0.692 nan 8.270 nan 0.000 0.469 245 S N -0.393 115.362 115.700 0.091 0.000 2.650 245 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 245 S C 1.523 176.266 174.600 0.238 0.000 0.960 245 S CA -0.058 58.238 58.200 0.160 0.000 0.925 245 S CB 0.065 63.303 63.200 0.064 0.000 0.775 245 S HN 0.306 nan 8.310 nan 0.000 0.525 246 L N 1.545 122.808 121.223 0.067 0.000 2.217 246 L HA 0.152 4.491 4.340 -0.000 0.000 0.211 246 L C 2.470 179.252 176.870 -0.146 0.000 1.107 246 L CA 1.568 56.280 54.840 -0.213 0.000 0.783 246 L CB -0.746 41.114 42.059 -0.332 0.000 0.919 246 L HN 0.441 nan 8.230 nan 0.000 0.442 247 Q N -1.794 117.952 119.800 -0.091 0.000 2.291 247 Q HA -0.248 4.091 4.340 -0.000 0.000 0.205 247 Q C 1.749 177.585 176.000 -0.273 0.000 0.970 247 Q CA 1.401 56.924 55.803 -0.467 0.000 0.876 247 Q CB -0.136 28.349 28.738 -0.421 0.000 0.935 247 Q HN 0.671 nan 8.270 nan 0.000 0.455 248 Y N -0.446 119.739 120.300 -0.192 0.000 2.490 248 Y HA -0.023 4.527 4.550 -0.001 0.000 0.285 248 Y C 1.442 177.236 175.900 -0.176 0.000 1.117 248 Y CA 0.263 58.279 58.100 -0.140 0.000 1.262 248 Y CB 0.310 38.767 38.460 -0.003 0.000 1.043 248 Y HN 0.121 nan 8.280 nan 0.000 0.553 249 L N -0.161 120.926 121.223 -0.228 0.000 2.217 249 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 249 L C 1.687 178.355 176.870 -0.336 0.000 1.107 249 L CA 1.514 56.143 54.840 -0.351 0.000 0.783 249 L CB -0.736 41.087 42.059 -0.393 0.000 0.919 249 L HN 0.281 nan 8.230 nan 0.000 0.442 250 L N -2.235 118.766 121.223 -0.370 0.000 2.554 250 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 250 L C 1.164 177.866 176.870 -0.280 0.000 1.104 250 L CA -0.210 54.413 54.840 -0.363 0.000 0.866 250 L CB 0.034 41.840 42.059 -0.421 0.000 1.047 250 L HN 0.106 nan 8.230 nan 0.000 0.468 251 R N 1.053 121.334 120.500 -0.365 0.000 3.847 251 R HA -0.236 4.104 4.340 -0.000 0.000 0.304 251 R C 0.930 177.073 176.300 -0.262 0.000 1.203 251 R CA 0.828 56.686 56.100 -0.403 0.000 0.835 251 R CB -1.767 28.151 30.300 -0.638 0.000 1.253 251 R HN 0.616 nan 8.270 nan 0.000 0.516 252 G N -2.212 106.462 108.800 -0.210 0.000 2.143 252 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 252 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 252 G C 0.465 175.333 174.900 -0.053 0.000 0.981 252 G CA 0.878 45.905 45.100 -0.121 0.000 0.665 252 G HN 1.042 nan 8.290 nan 0.000 0.528 253 S N -0.517 115.161 115.700 -0.036 0.000 2.556 253 S HA 0.398 4.868 4.470 -0.000 0.000 0.216 253 S C 1.005 175.660 174.600 0.090 0.000 0.970 253 S CA 0.941 59.168 58.200 0.045 0.000 0.912 253 S CB 0.169 63.433 63.200 0.106 0.000 0.790 253 S HN 1.513 nan 8.310 nan 0.000 0.504 254 T N -0.563 114.037 114.554 0.078 0.000 2.913 254 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 254 T C 0.728 175.502 174.700 0.124 0.000 1.008 254 T CA -0.800 61.389 62.100 0.148 0.000 1.067 254 T CB 1.683 70.660 68.868 0.182 0.000 0.996 254 T HN 0.209 nan 8.240 nan 0.000 0.513 255 K N 0.932 121.409 120.400 0.128 0.000 2.152 255 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 255 K C 0.563 177.231 176.600 0.114 0.000 1.048 255 K CA 0.952 57.299 56.287 0.100 0.000 0.933 255 K CB -0.088 32.463 32.500 0.086 0.000 0.721 255 K HN 0.594 nan 8.250 nan 0.000 0.447 256 S N -1.245 114.547 115.700 0.153 0.000 2.543 256 S HA 0.337 4.807 4.470 -0.000 0.000 0.273 256 S C -2.303 172.427 174.600 0.217 0.000 1.152 256 S CA -0.847 57.453 58.200 0.166 0.000 0.910 256 S CB 0.985 64.291 63.200 0.177 0.000 1.105 256 S HN 0.271 nan 8.310 nan 0.000 0.465 257 Y N 3.606 123.937 120.300 0.051 0.000 2.354 257 Y HA 0.632 5.182 4.550 -0.000 0.000 0.330 257 Y C -0.783 175.120 175.900 0.004 0.000 1.011 257 Y CA -0.193 57.922 58.100 0.026 0.000 1.099 257 Y CB 1.496 39.961 38.460 0.009 0.000 1.179 257 Y HN 0.777 nan 8.280 nan 0.000 0.442 258 Q N 4.164 123.611 119.800 -0.588 0.000 2.423 258 Q HA 0.550 4.890 4.340 -0.000 0.000 0.278 258 Q C -1.440 174.201 176.000 -0.598 0.000 1.097 258 Q CA -0.693 54.836 55.803 -0.457 0.000 0.809 258 Q CB 2.279 30.831 28.738 -0.310 0.000 1.391 258 Q HN 0.832 nan 8.270 nan 0.000 0.428 262 F N 2.707 122.583 119.950 -0.123 0.000 2.471 262 F HA 0.290 4.817 4.527 -0.000 0.000 0.353 262 F C 0.742 176.540 175.800 -0.003 0.000 1.113 262 F CA 0.439 58.410 58.000 -0.049 0.000 1.262 262 F CB 0.756 39.734 39.000 -0.037 0.000 1.146 262 F HN 0.187 nan 8.300 nan 0.000 0.578 263 K N 1.321 121.811 120.400 0.150 0.000 2.328 263 K HA 0.800 5.120 4.320 -0.000 0.000 0.246 263 K C -0.001 176.655 176.600 0.095 0.000 0.955 263 K CA -0.737 55.613 56.287 0.105 0.000 0.817 263 K CB 2.118 34.652 32.500 0.057 0.000 1.208 263 K HN 0.869 nan 8.250 nan 0.000 0.432 264 G N 0.166 109.010 108.800 0.073 0.000 2.498 264 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.651 264 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.651 264 G C 0.420 175.346 174.900 0.043 0.000 1.284 264 G CA -0.355 44.775 45.100 0.051 0.000 0.950 264 G HN 0.595 nan 8.290 nan 0.000 0.511 265 A N -0.494 122.342 122.820 0.026 0.000 1.940 265 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 265 A C 2.084 179.668 177.584 -0.000 0.000 1.176 265 A CA 2.309 54.354 52.037 0.012 0.000 0.631 265 A CB -0.352 18.650 19.000 0.004 0.000 0.814 265 A HN 0.616 nan 8.150 nan 0.000 0.446 266 K N -0.215 120.185 120.400 0.001 0.000 2.525 266 K HA 0.170 4.489 4.320 -0.000 0.000 0.192 266 K C 0.811 177.392 176.600 -0.032 0.000 1.029 266 K CA 0.760 57.029 56.287 -0.030 0.000 1.029 266 K CB -0.097 32.394 32.500 -0.016 0.000 0.814 266 K HN 0.413 nan 8.250 nan 0.000 0.503 267 A N 1.295 124.126 122.820 0.019 0.000 2.713 267 A HA 0.067 4.387 4.320 -0.000 0.000 0.296 267 A C 0.385 178.004 177.584 0.058 0.000 1.255 267 A CA -0.302 51.763 52.037 0.047 0.000 0.955 267 A CB 0.147 19.230 19.000 0.138 0.000 1.149 267 A HN 0.080 nan 8.150 nan 0.000 0.538 268 Q N -0.483 119.334 119.800 0.027 0.000 2.221 268 Q HA 0.179 4.519 4.340 -0.000 0.000 0.242 268 Q C 0.895 176.957 176.000 0.104 0.000 0.940 268 Q CA -0.314 55.531 55.803 0.071 0.000 0.896 268 Q CB 0.762 29.527 28.738 0.045 0.000 1.226 268 Q HN 0.660 nan 8.270 nan 0.000 0.463 269 H N 1.340 120.463 119.070 0.088 0.000 2.260 269 H HA -0.178 4.378 4.556 -0.000 0.000 0.288 269 H C 1.661 177.136 175.328 0.246 0.000 1.094 269 H CA 3.201 59.361 56.048 0.186 0.000 1.197 269 H CB 0.152 30.017 29.762 0.171 0.000 1.346 269 H HN 0.562 nan 8.280 nan 0.000 0.486 270 S N -0.296 115.498 115.700 0.156 0.000 2.436 270 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 270 S C 1.856 176.124 174.600 -0.553 0.000 1.014 270 S CA 0.503 58.651 58.200 -0.087 0.000 0.950 270 S CB 0.033 63.268 63.200 0.057 0.000 0.784 270 S HN 0.460 nan 8.310 nan 0.000 0.504 271 Q N 0.801 120.427 119.800 -0.290 0.000 2.439 271 Q HA 0.047 4.387 4.340 -0.000 0.000 0.211 271 Q C 1.847 177.618 176.000 -0.382 0.000 0.978 271 Q CA 0.576 56.182 55.803 -0.329 0.000 0.897 271 Q CB -0.341 28.299 28.738 -0.164 0.000 0.956 271 Q HN 0.523 nan 8.270 nan 0.000 0.483 272 L N -0.083 120.942 121.223 -0.330 0.000 2.072 272 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 272 L C 1.632 178.346 176.870 -0.261 0.000 1.079 272 L CA 1.281 55.974 54.840 -0.246 0.000 0.752 272 L CB -0.262 41.760 42.059 -0.062 0.000 0.906 272 L HN 0.395 nan 8.230 nan 0.000 0.436 273 H N -3.020 115.878 119.070 -0.287 0.000 2.519 273 H HA 0.213 4.769 4.556 -0.000 0.000 0.289 273 H C 0.573 175.694 175.328 -0.346 0.000 1.040 273 H CA -0.118 55.794 56.048 -0.226 0.000 1.165 273 H CB 0.054 29.651 29.762 -0.275 0.000 1.462 273 H HN 0.103 nan 8.280 nan 0.000 0.555 274 E N 0.274 119.984 120.200 -0.816 0.000 2.810 274 E HA 0.136 4.485 4.350 -0.000 0.000 0.214 274 E C -0.537 175.323 176.600 -1.233 0.000 0.980 274 E CA -0.242 55.325 56.400 -1.388 0.000 1.159 274 E CB 0.414 29.564 29.700 -0.917 0.000 1.047 274 E HN 0.359 nan 8.360 nan 0.000 0.484 275 N N 0.845 119.190 118.700 -0.591 0.000 2.417 275 N HA 0.211 4.950 4.740 -0.000 0.000 0.300 275 N C 0.644 176.290 175.510 0.226 0.000 1.102 275 N CA -0.191 52.755 53.050 -0.174 0.000 0.886 275 N CB 1.323 39.704 38.487 -0.177 0.000 1.203 275 N HN -0.219 nan 8.380 nan 0.000 0.496 276 K N 0.379 120.941 120.400 0.271 0.000 2.334 276 K HA 0.117 4.436 4.320 -0.000 0.000 0.195 276 K C -0.024 176.674 176.600 0.164 0.000 1.045 276 K CA 0.374 56.819 56.287 0.263 0.000 1.004 276 K CB 0.506 33.123 32.500 0.195 0.000 0.837 276 K HN 0.487 nan 8.250 nan 0.000 0.510 277 D N 0.607 121.098 120.400 0.152 0.000 2.317 277 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 277 D C 1.716 178.176 176.300 0.266 0.000 0.966 277 D CA 0.710 54.835 54.000 0.207 0.000 0.876 277 D CB 0.297 41.245 40.800 0.246 0.000 0.927 277 D HN -0.064 nan 8.370 nan 0.000 0.519 278 V N 1.109 121.039 119.914 0.028 0.000 2.446 278 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 278 V C 2.466 178.583 176.094 0.038 0.000 1.039 278 V CA 1.380 63.554 62.300 -0.209 0.000 1.045 278 V CB -0.437 31.052 31.823 -0.555 0.000 0.681 278 V HN 0.142 nan 8.190 nan 0.000 0.459 279 A N 0.269 123.158 122.820 0.116 0.000 2.015 279 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 279 A C 2.015 179.699 177.584 0.168 0.000 1.163 279 A CA 1.567 53.704 52.037 0.167 0.000 0.646 279 A CB -0.452 18.657 19.000 0.181 0.000 0.806 279 A HN 0.569 nan 8.150 nan 0.000 0.448 280 N N -0.493 118.299 118.700 0.153 0.000 2.290 280 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 280 N C 1.616 177.231 175.510 0.174 0.000 1.016 280 N CA 1.126 54.267 53.050 0.152 0.000 0.871 280 N CB -0.244 38.316 38.487 0.122 0.000 0.987 280 N HN 0.450 nan 8.380 nan 0.000 0.431 281 E N 1.479 121.793 120.200 0.190 0.000 2.114 281 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 281 E C 1.855 178.571 176.600 0.193 0.000 1.008 281 E CA 1.041 57.559 56.400 0.196 0.000 0.810 281 E CB -0.241 29.634 29.700 0.292 0.000 0.739 281 E HN 0.391 nan 8.360 nan 0.000 0.456 282 I N -0.040 120.648 120.570 0.195 0.000 2.500 282 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 282 I C 1.943 178.192 176.117 0.220 0.000 1.142 282 I CA 0.303 61.728 61.300 0.209 0.000 1.451 282 I CB -0.245 37.867 38.000 0.187 0.000 1.093 282 I HN 0.114 nan 8.210 nan 0.000 0.430 283 I N 0.829 121.565 120.570 0.276 0.000 2.179 283 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 283 I C 2.548 178.847 176.117 0.304 0.000 1.088 283 I CA 1.769 63.301 61.300 0.388 0.000 1.357 283 I CB -1.057 37.128 38.000 0.309 0.000 1.051 283 I HN 0.388 nan 8.210 nan 0.000 0.409 284 Q N -0.289 119.649 119.800 0.231 0.000 2.297 284 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 284 Q C 2.083 178.200 176.000 0.196 0.000 0.962 284 Q CA 1.065 56.983 55.803 0.191 0.000 0.879 284 Q CB 0.024 28.858 28.738 0.159 0.000 0.947 284 Q HN 0.422 nan 8.270 nan 0.000 0.462 285 F N -0.526 119.440 119.950 0.027 0.000 2.220 285 F HA -0.011 4.516 4.527 -0.001 0.000 0.290 285 F C 1.280 177.023 175.800 -0.095 0.000 1.080 285 F CA 0.560 58.545 58.000 -0.025 0.000 1.318 285 F CB -0.021 38.959 39.000 -0.033 0.000 1.063 285 F HN 0.058 nan 8.300 nan 0.000 0.498 286 L N -1.319 119.693 121.223 -0.352 0.000 2.209 286 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 286 L C 1.422 177.961 176.870 -0.552 0.000 1.094 286 L CA 1.283 55.679 54.840 -0.738 0.000 0.790 286 L CB -0.794 40.552 42.059 -1.188 0.000 0.932 286 L HN 0.310 nan 8.230 nan 0.000 0.447 287 W N -1.357 119.920 121.300 -0.038 0.000 2.974 287 W HA 0.269 4.929 4.660 -0.000 0.000 0.250 287 W C 1.026 177.540 176.519 -0.008 0.000 1.074 287 W CA -0.403 56.932 57.345 -0.018 0.000 1.410 287 W CB 0.191 29.656 29.460 0.009 0.000 0.846 287 W HN 0.027 nan 8.180 nan 0.000 0.680 288 E N 0.000 120.323 120.200 0.205 0.000 2.725 288 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 288 E CA 0.000 56.480 56.400 0.134 0.000 0.976 288 E CB 0.000 29.773 29.700 0.122 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440