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 2zem_1_B DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLQLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYXXV 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 0.000 177.553 177.584 -0.051 0.000 1.274 33 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 33 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 34 S N 0.903 116.550 115.700 -0.088 0.000 2.548 34 S HA 0.481 4.952 4.470 0.001 0.000 0.277 34 S C 1.558 176.051 174.600 -0.177 0.000 1.315 34 S CA 0.236 58.393 58.200 -0.071 0.000 1.050 34 S CB 1.560 64.729 63.200 -0.052 0.000 0.918 34 S HN 1.474 nan 8.310 nan 0.000 0.497 35 A N 4.344 127.143 122.820 -0.036 0.000 1.970 35 A HA 0.006 4.327 4.320 0.001 0.000 0.216 35 A C 1.922 179.498 177.584 -0.012 0.000 1.170 35 A CA 0.538 52.564 52.037 -0.017 0.000 0.645 35 A CB -0.607 18.435 19.000 0.070 0.000 0.816 35 A HN 1.043 nan 8.150 nan 0.000 0.447 36 W N 0.474 121.796 121.300 0.036 0.000 2.296 36 W HA -0.148 4.512 4.660 0.000 0.000 0.296 36 W C -1.669 174.871 176.519 0.035 0.000 1.220 36 W CA 1.521 58.889 57.345 0.037 0.000 1.223 36 W CB -2.285 27.187 29.460 0.020 0.000 1.139 36 W HN 0.285 nan 8.180 nan 0.000 0.534 37 P HA -0.093 nan 4.420 nan 0.000 0.234 37 P C 1.109 178.319 177.300 -0.149 0.000 1.167 37 P CA 1.968 64.811 63.100 -0.428 0.000 0.763 37 P CB -0.216 31.042 31.700 -0.736 0.000 0.835 38 E N -0.520 119.621 120.200 -0.099 0.000 2.250 38 E HA -0.072 4.278 4.350 0.001 0.000 0.192 38 E C 1.626 178.145 176.600 -0.135 0.000 0.986 38 E CA 0.272 56.615 56.400 -0.094 0.000 0.849 38 E CB -0.179 29.525 29.700 0.008 0.000 0.797 38 E HN 0.370 nan 8.360 nan 0.000 0.482 39 E N 1.468 121.708 120.200 0.068 0.000 2.187 39 E HA -0.285 4.065 4.350 0.001 0.000 0.199 39 E C 1.933 178.568 176.600 0.058 0.000 1.004 39 E CA 1.520 58.010 56.400 0.150 0.000 0.813 39 E CB -0.246 29.587 29.700 0.222 0.000 0.736 39 E HN 0.270 nan 8.360 nan 0.000 0.468 40 K N 0.831 121.253 120.400 0.036 0.000 2.152 40 K HA -0.161 4.160 4.320 0.001 0.000 0.206 40 K C 1.442 178.084 176.600 0.070 0.000 1.048 40 K CA 1.864 58.215 56.287 0.106 0.000 0.933 40 K CB -0.219 32.354 32.500 0.122 0.000 0.721 40 K HN 0.019 nan 8.250 nan 0.000 0.447 41 N N -0.230 118.345 118.700 -0.208 0.000 2.309 41 N HA -0.111 4.630 4.740 0.001 0.000 0.182 41 N C 0.603 175.973 175.510 -0.233 0.000 1.018 41 N CA 1.164 54.036 53.050 -0.296 0.000 0.876 41 N CB -0.027 38.125 38.487 -0.558 0.000 0.972 41 N HN 0.332 nan 8.380 nan 0.000 0.434 42 Y N -1.147 119.240 120.300 0.144 0.000 2.449 42 Y HA 0.196 4.747 4.550 0.001 0.000 0.254 42 Y C 0.592 176.563 175.900 0.119 0.000 1.140 42 Y CA -0.528 57.634 58.100 0.103 0.000 1.272 42 Y CB -0.745 37.761 38.460 0.076 0.000 1.114 42 Y HN 0.129 nan 8.280 nan 0.000 0.525 43 H N 2.868 122.044 119.070 0.178 0.000 2.964 43 H HA 0.083 4.640 4.556 0.001 0.000 0.328 43 H C -0.378 175.052 175.328 0.170 0.000 1.030 43 H CA 0.601 56.730 56.048 0.135 0.000 1.445 43 H CB 0.684 30.477 29.762 0.051 0.000 1.449 43 H HN 0.190 nan 8.280 nan 0.000 0.581 44 Q N 5.560 125.145 119.800 -0.359 0.000 2.348 44 Q HA 0.384 4.725 4.340 0.001 0.000 0.271 44 Q C -2.372 173.530 176.000 -0.163 0.000 1.067 44 Q CA -1.985 53.700 55.803 -0.196 0.000 0.839 44 Q CB 2.234 30.896 28.738 -0.127 0.000 1.354 44 Q HN 0.608 nan 8.270 nan 0.000 0.447 45 P HA 0.290 nan 4.420 nan 0.000 0.279 45 P C -1.223 175.957 177.300 -0.200 0.000 1.252 45 P CA -0.456 62.670 63.100 0.043 0.000 0.811 45 P CB 0.870 32.651 31.700 0.134 0.000 1.035 46 A N 3.610 126.219 122.820 -0.351 0.000 2.690 46 A HA 0.394 4.715 4.320 0.001 0.000 0.342 46 A C 0.703 178.176 177.584 -0.185 0.000 1.410 46 A CA -0.771 50.984 52.037 -0.471 0.000 0.958 46 A CB -1.067 17.490 19.000 -0.738 0.000 1.153 46 A HN 0.438 nan 8.150 nan 0.000 0.497 47 I N 1.684 122.179 120.570 -0.125 0.000 2.880 47 I HA -0.083 4.087 4.170 0.001 0.000 0.296 47 I C 0.165 176.255 176.117 -0.044 0.000 1.220 47 I CA 0.650 61.915 61.300 -0.059 0.000 1.435 47 I CB 0.380 38.353 38.000 -0.045 0.000 1.339 47 I HN 0.429 nan 8.210 nan 0.000 0.583 48 L N 5.603 126.818 121.223 -0.013 0.000 2.343 48 L HA 0.273 4.613 4.340 0.001 0.000 0.275 48 L C 0.187 177.059 176.870 0.004 0.000 1.056 48 L CA -0.808 54.030 54.840 -0.003 0.000 0.804 48 L CB 1.175 43.243 42.059 0.014 0.000 1.203 48 L HN 0.696 nan 8.230 nan 0.000 0.440 49 N N 0.128 118.830 118.700 0.003 0.000 2.379 49 N HA 0.121 4.861 4.740 0.001 0.000 0.260 49 N C 0.588 176.107 175.510 0.015 0.000 1.254 49 N CA -0.575 52.480 53.050 0.007 0.000 0.958 49 N CB 0.561 39.050 38.487 0.002 0.000 1.208 49 N HN 0.431 nan 8.380 nan 0.000 0.532 50 S N -0.518 115.192 115.700 0.017 0.000 2.374 50 S HA -0.242 4.228 4.470 0.001 0.000 0.227 50 S C 1.773 176.384 174.600 0.018 0.000 1.037 50 S CA 1.626 59.838 58.200 0.021 0.000 1.024 50 S CB -0.662 62.550 63.200 0.020 0.000 0.861 50 S HN 0.707 nan 8.310 nan 0.000 0.456 51 S N 1.266 116.975 115.700 0.015 0.000 2.348 51 S HA -0.117 4.353 4.470 0.001 0.000 0.221 51 S C 2.111 176.721 174.600 0.016 0.000 1.033 51 S CA 1.380 59.588 58.200 0.014 0.000 1.010 51 S CB -0.586 62.620 63.200 0.010 0.000 0.891 51 S HN 0.545 nan 8.310 nan 0.000 0.442 52 A N 1.646 124.476 122.820 0.016 0.000 1.883 52 A HA -0.002 4.319 4.320 0.001 0.000 0.217 52 A C 2.266 179.865 177.584 0.026 0.000 1.186 52 A CA 1.633 53.681 52.037 0.019 0.000 0.624 52 A CB -0.992 18.018 19.000 0.016 0.000 0.822 52 A HN 0.591 nan 8.150 nan 0.000 0.444 53 L N -1.045 120.195 121.223 0.028 0.000 2.081 53 L HA -0.262 4.078 4.340 0.001 0.000 0.212 53 L C 2.913 179.802 176.870 0.032 0.000 1.080 53 L CA 1.749 56.609 54.840 0.034 0.000 0.754 53 L CB -0.516 41.565 42.059 0.036 0.000 0.893 53 L HN 0.413 nan 8.230 nan 0.000 0.433 54 R N -0.575 119.941 120.500 0.026 0.000 2.075 54 R HA -0.197 4.143 4.340 0.001 0.000 0.232 54 R C 2.268 178.583 176.300 0.025 0.000 1.126 54 R CA 1.299 57.413 56.100 0.023 0.000 0.963 54 R CB -0.369 29.941 30.300 0.018 0.000 0.858 54 R HN 0.440 nan 8.270 nan 0.000 0.435 55 Q N 0.711 120.526 119.800 0.025 0.000 2.135 55 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 55 Q C 1.926 177.946 176.000 0.033 0.000 0.981 55 Q CA 1.293 57.112 55.803 0.027 0.000 0.856 55 Q CB 0.162 28.915 28.738 0.025 0.000 0.902 55 Q HN 0.220 nan 8.270 nan 0.000 0.425 56 I N 0.802 121.395 120.570 0.038 0.000 2.133 56 I HA -0.195 3.975 4.170 0.001 0.000 0.238 56 I C 2.491 178.637 176.117 0.047 0.000 1.074 56 I CA 1.410 62.737 61.300 0.046 0.000 1.342 56 I CB -1.891 36.141 38.000 0.053 0.000 1.053 56 I HN 0.214 nan 8.210 nan 0.000 0.404 57 A N 0.414 123.261 122.820 0.045 0.000 2.084 57 A HA -0.193 4.128 4.320 0.001 0.000 0.221 57 A C 2.031 179.639 177.584 0.040 0.000 1.161 57 A CA 1.566 53.630 52.037 0.044 0.000 0.653 57 A CB -0.421 18.600 19.000 0.036 0.000 0.802 57 A HN 0.453 nan 8.150 nan 0.000 0.457 58 E N -0.958 119.264 120.200 0.036 0.000 2.340 58 E HA 0.017 4.367 4.350 0.001 0.000 0.194 58 E C 1.983 178.605 176.600 0.036 0.000 0.996 58 E CA 0.844 57.263 56.400 0.032 0.000 0.869 58 E CB -0.650 29.066 29.700 0.026 0.000 0.835 58 E HN 0.545 nan 8.360 nan 0.000 0.493 59 G N 0.628 109.451 108.800 0.040 0.000 2.744 59 G HA2 -0.096 3.865 3.960 0.001 0.000 0.211 59 G HA3 -0.096 3.865 3.960 0.001 0.000 0.211 59 G C 0.763 175.692 174.900 0.048 0.000 1.143 59 G CA 0.494 45.619 45.100 0.042 0.000 0.788 59 G HN 0.160 nan 8.290 nan 0.000 0.534 60 T N -0.265 114.320 114.554 0.052 0.000 2.824 60 T HA 0.513 4.864 4.350 0.001 0.000 0.280 60 T C -0.444 174.293 174.700 0.061 0.000 0.995 60 T CA -0.394 61.742 62.100 0.059 0.000 1.009 60 T CB 1.380 70.288 68.868 0.067 0.000 0.955 60 T HN -0.002 nan 8.240 nan 0.000 0.452 61 S N 4.625 120.364 115.700 0.065 0.000 2.498 61 S HA 0.311 4.782 4.470 0.001 0.000 0.324 61 S C 1.095 175.753 174.600 0.097 0.000 1.071 61 S CA -0.862 57.380 58.200 0.070 0.000 1.113 61 S CB 0.406 63.643 63.200 0.061 0.000 0.976 61 S HN 0.710 nan 8.310 nan 0.000 0.462 62 I N 5.836 126.470 120.570 0.108 0.000 2.394 62 I HA -0.076 4.094 4.170 0.001 0.000 0.251 62 I C 2.300 178.545 176.117 0.214 0.000 1.136 62 I CA 2.140 63.541 61.300 0.168 0.000 1.425 62 I CB -0.396 37.699 38.000 0.158 0.000 1.079 62 I HN 0.816 nan 8.210 nan 0.000 0.425 63 S N -0.331 115.445 115.700 0.126 0.000 2.387 63 S HA -0.105 4.365 4.470 0.001 0.000 0.226 63 S C 1.867 176.564 174.600 0.161 0.000 1.026 63 S CA 0.788 59.057 58.200 0.116 0.000 0.972 63 S CB -0.555 62.665 63.200 0.033 0.000 0.814 63 S HN 0.456 nan 8.310 nan 0.000 0.477 64 E N 1.329 121.601 120.200 0.120 0.000 2.072 64 E HA -0.066 4.285 4.350 0.001 0.000 0.191 64 E C 1.998 178.671 176.600 0.122 0.000 0.985 64 E CA 1.071 57.533 56.400 0.103 0.000 0.801 64 E CB -0.508 29.235 29.700 0.072 0.000 0.750 64 E HN 0.649 nan 8.360 nan 0.000 0.452 65 M N -0.351 119.331 119.600 0.137 0.000 2.086 65 M HA -0.160 4.321 4.480 0.001 0.000 0.261 65 M C 2.160 178.536 176.300 0.126 0.000 1.067 65 M CA 1.497 56.864 55.300 0.111 0.000 1.116 65 M CB -0.269 32.395 32.600 0.106 0.000 1.348 65 M HN 0.184 nan 8.290 nan 0.000 0.407 66 W N 1.273 122.585 121.300 0.020 0.000 2.317 66 W HA -0.304 4.356 4.660 0.001 0.000 0.318 66 W C 2.374 178.897 176.519 0.006 0.000 1.227 66 W CA 2.448 59.801 57.345 0.012 0.000 1.269 66 W CB -0.793 28.673 29.460 0.010 0.000 1.155 66 W HN 0.506 nan 8.180 nan 0.000 0.484 67 Q N -0.306 119.662 119.800 0.280 0.000 2.062 67 Q HA -0.144 4.196 4.340 0.001 0.000 0.196 67 Q C 1.662 177.715 176.000 0.088 0.000 0.967 67 Q CA 1.487 57.390 55.803 0.167 0.000 0.832 67 Q CB -0.321 28.497 28.738 0.134 0.000 0.899 67 Q HN 0.124 nan 8.270 nan 0.000 0.442 68 N N 0.203 118.955 118.700 0.087 0.000 2.405 68 N HA -0.028 4.712 4.740 0.001 0.000 0.175 68 N C 0.463 176.059 175.510 0.143 0.000 1.051 68 N CA 0.819 53.920 53.050 0.086 0.000 0.899 68 N CB 0.335 38.860 38.487 0.063 0.000 1.000 68 N HN 0.301 nan 8.380 nan 0.000 0.451 69 D N 0.153 120.612 120.400 0.098 0.000 2.725 69 D HA 0.046 4.686 4.640 0.001 0.000 0.269 69 D C 1.931 178.264 176.300 0.054 0.000 1.018 69 D CA -0.034 54.048 54.000 0.137 0.000 0.956 69 D CB 0.033 40.860 40.800 0.045 0.000 1.141 69 D HN 0.011 nan 8.370 nan 0.000 0.478 70 L N 1.360 122.523 121.223 -0.099 0.000 2.023 70 L HA -0.060 4.280 4.340 0.001 0.000 0.205 70 L C 2.232 178.946 176.870 -0.261 0.000 1.073 70 L CA 1.761 56.453 54.840 -0.247 0.000 0.745 70 L CB -0.534 41.211 42.059 -0.524 0.000 0.900 70 L HN -0.091 nan 8.230 nan 0.000 0.435 71 Q N -0.301 119.366 119.800 -0.221 0.000 2.112 71 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 71 Q C -0.412 175.469 176.000 -0.198 0.000 0.987 71 Q CA 2.408 58.112 55.803 -0.164 0.000 0.858 71 Q CB -1.173 27.536 28.738 -0.049 0.000 0.905 71 Q HN 0.470 nan 8.270 nan 0.000 0.420 72 P HA -0.136 nan 4.420 nan 0.000 0.222 72 P C 0.692 177.753 177.300 -0.397 0.000 1.147 72 P CA 1.086 63.935 63.100 -0.418 0.000 0.790 72 P CB 0.052 31.279 31.700 -0.789 0.000 0.780 73 L N -1.756 119.263 121.223 -0.340 0.000 2.446 73 L HA 0.048 4.389 4.340 0.001 0.000 0.219 73 L C 1.147 177.936 176.870 -0.135 0.000 1.116 73 L CA 0.184 54.906 54.840 -0.198 0.000 0.844 73 L CB -0.437 41.545 42.059 -0.128 0.000 0.970 73 L HN -0.067 nan 8.230 nan 0.000 0.457 74 L N 3.106 124.239 121.223 -0.150 0.000 2.544 74 L HA 0.169 4.509 4.340 0.001 0.000 0.240 74 L C 0.027 176.843 176.870 -0.090 0.000 1.421 74 L CA 0.185 54.951 54.840 -0.123 0.000 1.206 74 L CB -0.947 41.037 42.059 -0.125 0.000 1.463 74 L HN 0.240 nan 8.230 nan 0.000 0.437 75 I N -3.462 117.067 120.570 -0.068 0.000 3.074 75 I HA 0.460 4.630 4.170 0.001 0.000 0.310 75 I C -0.243 175.882 176.117 0.013 0.000 1.153 75 I CA -1.085 60.195 61.300 -0.032 0.000 0.993 75 I CB 2.033 40.011 38.000 -0.038 0.000 1.237 75 I HN 0.011 nan 8.210 nan 0.000 0.443 76 E N 3.212 123.448 120.200 0.060 0.000 2.328 76 E HA 0.171 4.521 4.350 0.001 0.000 0.265 76 E C -0.398 176.250 176.600 0.080 0.000 1.057 76 E CA -0.361 56.130 56.400 0.152 0.000 0.916 76 E CB 0.523 30.370 29.700 0.245 0.000 0.993 76 E HN 0.712 nan 8.360 nan 0.000 0.446 77 R N 4.020 124.578 120.500 0.097 0.000 2.711 77 R HA 0.133 4.473 4.340 0.001 0.000 0.350 77 R C -0.887 175.418 176.300 0.008 0.000 1.146 77 R CA -0.695 55.405 56.100 -0.000 0.000 1.190 77 R CB -0.438 29.892 30.300 0.050 0.000 1.312 77 R HN 0.388 nan 8.270 nan 0.000 0.635 78 Y N -0.716 119.656 120.300 0.121 0.000 2.357 78 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 78 Y C -2.238 173.666 175.900 0.006 0.000 1.260 78 Y CA -3.145 54.997 58.100 0.070 0.000 1.425 78 Y CB -0.227 38.346 38.460 0.188 0.000 1.326 78 Y HN -0.014 nan 8.280 nan 0.000 0.580 79 P HA 0.028 nan 4.420 nan 0.000 0.261 79 P C 0.804 178.064 177.300 -0.066 0.000 1.173 79 P CA 2.370 65.428 63.100 -0.070 0.000 0.760 79 P CB 0.419 31.979 31.700 -0.233 0.000 0.783 80 G N 1.886 110.564 108.800 -0.203 0.000 2.205 80 G HA2 -0.260 3.700 3.960 0.001 0.000 0.261 80 G HA3 -0.260 3.700 3.960 0.001 0.000 0.261 80 G C 0.434 175.216 174.900 -0.195 0.000 0.980 80 G CA 0.363 45.347 45.100 -0.194 0.000 0.632 80 G HN 0.821 nan 8.290 nan 0.000 0.533 81 S N 0.234 115.721 115.700 -0.354 0.000 2.632 81 S HA 0.641 5.111 4.470 0.001 0.000 0.267 81 S C -0.811 173.668 174.600 -0.200 0.000 1.276 81 S CA -0.466 57.468 58.200 -0.443 0.000 0.998 81 S CB 2.115 64.688 63.200 -1.046 0.000 0.953 81 S HN -0.017 nan 8.310 nan 0.000 0.547 82 P HA 0.083 nan 4.420 nan 0.000 0.218 82 P C 1.613 178.923 177.300 0.018 0.000 1.149 82 P CA 1.293 64.385 63.100 -0.013 0.000 0.817 82 P CB -0.408 31.289 31.700 -0.005 0.000 0.785 83 G N -0.607 108.165 108.800 -0.047 0.000 2.443 83 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 83 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 83 G C 1.801 176.711 174.900 0.017 0.000 1.131 83 G CA 0.928 46.015 45.100 -0.021 0.000 0.775 83 G HN 0.309 nan 8.290 nan 0.000 0.547 84 S N -0.682 115.018 115.700 0.001 0.000 2.368 84 S HA -0.166 4.305 4.470 0.001 0.000 0.224 84 S C 2.122 176.847 174.600 0.207 0.000 1.029 84 S CA 1.398 59.663 58.200 0.109 0.000 0.988 84 S CB -0.446 62.764 63.200 0.017 0.000 0.838 84 S HN 0.466 nan 8.310 nan 0.000 0.462 85 Y N 2.024 122.330 120.300 0.011 0.000 2.242 85 Y HA 0.114 4.665 4.550 0.001 0.000 0.291 85 Y C 2.392 178.286 175.900 -0.011 0.000 1.137 85 Y CA 0.964 59.064 58.100 0.001 0.000 1.181 85 Y CB -0.947 37.495 38.460 -0.030 0.000 0.989 85 Y HN 0.324 nan 8.280 nan 0.000 0.527 86 A N 0.451 123.238 122.820 -0.055 0.000 1.877 86 A HA -0.099 4.221 4.320 0.001 0.000 0.216 86 A C 2.460 179.964 177.584 -0.134 0.000 1.186 86 A CA 1.912 53.868 52.037 -0.136 0.000 0.620 86 A CB -1.504 17.466 19.000 -0.050 0.000 0.822 86 A HN 0.562 nan 8.150 nan 0.000 0.443 87 A N -0.291 122.498 122.820 -0.052 0.000 1.908 87 A HA -0.205 4.115 4.320 0.001 0.000 0.218 87 A C 2.258 179.736 177.584 -0.175 0.000 1.181 87 A CA 1.944 53.964 52.037 -0.029 0.000 0.627 87 A CB -0.502 18.580 19.000 0.136 0.000 0.818 87 A HN 0.566 nan 8.150 nan 0.000 0.445 88 R N -0.621 119.738 120.500 -0.234 0.000 2.075 88 R HA -0.149 4.191 4.340 0.001 0.000 0.232 88 R C 2.395 178.458 176.300 -0.396 0.000 1.126 88 R CA 1.734 57.585 56.100 -0.415 0.000 0.963 88 R CB -0.306 29.852 30.300 -0.237 0.000 0.858 88 R HN 0.691 nan 8.270 nan 0.000 0.435 89 Q N -0.858 118.693 119.800 -0.415 0.000 2.084 89 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 89 Q C 2.106 177.950 176.000 -0.261 0.000 0.978 89 Q CA 1.705 57.283 55.803 -0.375 0.000 0.844 89 Q CB -0.323 28.154 28.738 -0.434 0.000 0.898 89 Q HN 0.571 nan 8.270 nan 0.000 0.426 90 H N 0.894 119.787 119.070 -0.296 0.000 2.290 90 H HA -0.151 4.405 4.556 0.000 0.000 0.298 90 H C 2.032 177.179 175.328 -0.302 0.000 1.087 90 H CA 1.726 57.623 56.048 -0.251 0.000 1.291 90 H CB -0.090 29.544 29.762 -0.214 0.000 1.369 90 H HN 0.211 nan 8.280 nan 0.000 0.492 91 I N 0.621 120.868 120.570 -0.539 0.000 2.163 91 I HA -0.355 3.815 4.170 0.001 0.000 0.243 91 I C 2.938 178.688 176.117 -0.611 0.000 1.085 91 I CA 1.468 62.337 61.300 -0.718 0.000 1.347 91 I CB -0.274 37.159 38.000 -0.944 0.000 1.044 91 I HN 0.334 nan 8.210 nan 0.000 0.408 92 M N -0.335 118.977 119.600 -0.481 0.000 2.117 92 M HA -0.248 4.232 4.480 0.001 0.000 0.262 92 M C 2.361 178.486 176.300 -0.292 0.000 1.065 92 M CA 1.882 56.970 55.300 -0.353 0.000 1.114 92 M CB -0.404 32.032 32.600 -0.273 0.000 1.361 92 M HN 0.238 nan 8.290 nan 0.000 0.408 93 Q N -0.431 119.197 119.800 -0.285 0.000 2.119 93 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 93 Q C 2.133 177.988 176.000 -0.240 0.000 0.972 93 Q CA 0.888 56.560 55.803 -0.219 0.000 0.847 93 Q CB -0.049 28.581 28.738 -0.180 0.000 0.903 93 Q HN 0.355 nan 8.270 nan 0.000 0.433 94 R N 0.323 120.611 120.500 -0.355 0.000 2.148 94 R HA -0.027 4.314 4.340 0.001 0.000 0.227 94 R C 1.987 178.124 176.300 -0.271 0.000 1.103 94 R CA 0.957 56.864 56.100 -0.321 0.000 0.983 94 R CB -0.262 29.766 30.300 -0.454 0.000 0.874 94 R HN 0.371 nan 8.270 nan 0.000 0.451 95 I N 0.531 120.906 120.570 -0.326 0.000 2.400 95 I HA -0.187 3.984 4.170 0.001 0.000 0.248 95 I C 2.188 178.194 176.117 -0.185 0.000 1.109 95 I CA 0.832 61.921 61.300 -0.351 0.000 1.425 95 I CB -0.159 37.543 38.000 -0.497 0.000 1.094 95 I HN 0.103 nan 8.210 nan 0.000 0.425 96 Q N 0.769 120.483 119.800 -0.143 0.000 2.226 96 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 96 Q C 2.066 178.050 176.000 -0.027 0.000 0.975 96 Q CA 1.294 57.062 55.803 -0.058 0.000 0.866 96 Q CB -0.173 28.523 28.738 -0.070 0.000 0.915 96 Q HN 0.535 nan 8.270 nan 0.000 0.440 97 R N -0.064 120.405 120.500 -0.052 0.000 2.307 97 R HA 0.044 4.384 4.340 0.001 0.000 0.199 97 R C 0.408 176.713 176.300 0.008 0.000 1.000 97 R CA 0.092 56.177 56.100 -0.026 0.000 1.023 97 R CB -0.234 30.040 30.300 -0.044 0.000 0.908 97 R HN 0.087 nan 8.270 nan 0.000 0.473 98 L N 1.130 122.372 121.223 0.032 0.000 2.475 98 L HA 0.100 4.441 4.340 0.001 0.000 0.253 98 L C 1.553 178.491 176.870 0.112 0.000 1.198 98 L CA -0.342 54.551 54.840 0.089 0.000 0.814 98 L CB 0.690 42.844 42.059 0.159 0.000 1.134 98 L HN 0.141 nan 8.230 nan 0.000 0.478 99 Q N 0.678 120.542 119.800 0.108 0.000 2.163 99 Q HA 0.096 4.437 4.340 0.001 0.000 0.198 99 Q C 0.628 176.670 176.000 0.070 0.000 0.954 99 Q CA 0.404 56.251 55.803 0.074 0.000 0.851 99 Q CB 0.147 28.914 28.738 0.048 0.000 0.928 99 Q HN 0.770 nan 8.270 nan 0.000 0.459 100 A N 1.824 124.693 122.820 0.082 0.000 2.547 100 A HA -0.091 4.229 4.320 0.001 0.000 0.233 100 A C -0.041 177.512 177.584 -0.052 0.000 1.067 100 A CA 0.092 52.093 52.037 -0.060 0.000 0.763 100 A CB 0.081 18.935 19.000 -0.243 0.000 1.007 100 A HN 0.131 nan 8.150 nan 0.000 0.506 101 D N 1.240 121.547 120.400 -0.154 0.000 2.801 101 D HA 0.196 4.836 4.640 0.001 0.000 0.232 101 D C -0.746 175.516 176.300 -0.064 0.000 1.128 101 D CA -0.022 53.933 54.000 -0.075 0.000 1.003 101 D CB -0.532 40.221 40.800 -0.078 0.000 1.110 101 D HN 0.406 nan 8.370 nan 0.000 0.477 102 W N 1.202 122.497 121.300 -0.008 0.000 2.253 102 W HA 0.264 4.924 4.660 0.000 0.000 0.322 102 W C 0.038 176.547 176.519 -0.017 0.000 1.342 102 W CA -0.760 56.578 57.345 -0.012 0.000 1.218 102 W CB 0.843 30.293 29.460 -0.017 0.000 1.205 102 W HN -0.115 nan 8.180 nan 0.000 0.551 103 V N 6.104 126.174 119.914 0.260 0.000 2.370 103 V HA 0.322 4.442 4.120 0.001 0.000 0.283 103 V C -0.026 176.142 176.094 0.124 0.000 1.023 103 V CA -0.998 61.386 62.300 0.140 0.000 0.857 103 V CB 0.762 32.634 31.823 0.082 0.000 0.985 103 V HN 0.318 nan 8.190 nan 0.000 0.443 104 L N 4.720 125.987 121.223 0.074 0.000 2.289 104 L HA 0.587 4.927 4.340 0.001 0.000 0.285 104 L C 0.205 177.092 176.870 0.028 0.000 1.049 104 L CA 0.066 54.925 54.840 0.031 0.000 0.804 104 L CB 1.261 43.310 42.059 -0.018 0.000 1.195 104 L HN 0.679 nan 8.230 nan 0.000 0.428 105 E N 4.112 124.330 120.200 0.031 0.000 2.224 105 E HA 0.363 4.713 4.350 0.001 0.000 0.265 105 E C -1.368 175.265 176.600 0.055 0.000 0.878 105 E CA -0.806 55.620 56.400 0.043 0.000 0.759 105 E CB 1.640 31.369 29.700 0.048 0.000 1.164 105 E HN 0.333 nan 8.360 nan 0.000 0.414 106 I N 4.027 124.635 120.570 0.064 0.000 2.312 106 I HA 0.158 4.329 4.170 0.001 0.000 0.290 106 I C -0.178 176.020 176.117 0.134 0.000 1.008 106 I CA -0.693 60.660 61.300 0.088 0.000 1.226 106 I CB 0.837 38.879 38.000 0.071 0.000 1.371 106 I HN 0.556 nan 8.210 nan 0.000 0.468 107 D N 5.387 125.903 120.400 0.194 0.000 2.485 107 D HA 0.211 4.851 4.640 0.001 0.000 0.221 107 D C -0.514 175.982 176.300 0.327 0.000 1.112 107 D CA -0.072 54.091 54.000 0.271 0.000 0.911 107 D CB 0.614 41.607 40.800 0.322 0.000 1.019 107 D HN 0.362 nan 8.370 nan 0.000 0.516 108 T N 4.506 119.200 114.554 0.234 0.000 2.744 108 T HA 0.513 4.864 4.350 0.001 0.000 0.291 108 T C -0.366 174.431 174.700 0.162 0.000 0.957 108 T CA -0.451 61.737 62.100 0.147 0.000 1.002 108 T CB 0.068 68.981 68.868 0.076 0.000 0.919 108 T HN 0.316 nan 8.240 nan 0.000 0.468 109 F N 1.967 121.882 119.950 -0.058 0.000 2.650 109 F HA 0.882 5.409 4.527 0.000 0.000 0.320 109 F C -1.650 174.160 175.800 0.017 0.000 1.091 109 F CA -1.929 55.996 58.000 -0.125 0.000 0.962 109 F CB 0.890 39.551 39.000 -0.565 0.000 1.363 109 F HN 0.306 nan 8.300 nan 0.000 0.482 110 L N 1.797 123.118 121.223 0.163 0.000 2.334 110 L HA 0.801 5.142 4.340 0.001 0.000 0.276 110 L C -0.483 176.549 176.870 0.270 0.000 1.014 110 L CA -0.055 54.848 54.840 0.104 0.000 0.815 110 L CB 1.688 43.742 42.059 -0.008 0.000 1.268 110 L HN 0.938 nan 8.230 nan 0.000 0.428 111 S N 2.964 118.862 115.700 0.330 0.000 2.556 111 S HA 0.456 4.926 4.470 0.001 0.000 0.271 111 S C -1.185 173.682 174.600 0.445 0.000 1.135 111 S CA -0.646 57.791 58.200 0.395 0.000 0.858 111 S CB 1.460 64.942 63.200 0.470 0.000 1.114 111 S HN 0.734 nan 8.310 nan 0.000 0.468 112 Q N 1.483 121.556 119.800 0.455 0.000 2.327 112 Q HA 0.543 4.883 4.340 0.001 0.000 0.254 112 Q C -0.086 176.099 176.000 0.308 0.000 0.952 112 Q CA -0.026 56.022 55.803 0.408 0.000 0.884 112 Q CB 0.820 29.753 28.738 0.325 0.000 1.224 112 Q HN 0.837 nan 8.270 nan 0.000 0.422 113 T N -0.568 114.068 114.554 0.137 0.000 2.838 113 T HA 0.459 4.809 4.350 0.001 0.000 0.292 113 T C -2.311 172.330 174.700 -0.098 0.000 1.113 113 T CA -1.688 60.475 62.100 0.106 0.000 1.008 113 T CB 1.247 70.091 68.868 -0.040 0.000 1.259 113 T HN 0.353 nan 8.240 nan 0.000 0.520 114 P HA 0.076 nan 4.420 nan 0.000 0.228 114 P C -0.079 176.954 177.300 -0.445 0.000 1.151 114 P CA 0.739 63.611 63.100 -0.380 0.000 0.770 114 P CB -0.179 31.210 31.700 -0.518 0.000 0.786 115 Y N -1.677 118.515 120.300 -0.180 0.000 2.531 115 Y HA 0.502 5.052 4.550 0.000 0.000 0.249 115 Y C 1.548 177.303 175.900 -0.242 0.000 1.168 115 Y CA -0.051 57.907 58.100 -0.236 0.000 1.226 115 Y CB -0.047 38.194 38.460 -0.365 0.000 1.177 115 Y HN -0.105 nan 8.280 nan 0.000 0.527 116 G N -0.824 107.893 108.800 -0.137 0.000 2.422 116 G HA2 -0.162 3.798 3.960 0.001 0.000 0.607 116 G HA3 -0.162 3.798 3.960 0.001 0.000 0.607 116 G C -1.386 173.409 174.900 -0.175 0.000 1.270 116 G CA -1.399 43.558 45.100 -0.238 0.000 0.992 116 G HN -0.104 nan 8.290 nan 0.000 0.499 117 Y N 1.181 121.458 120.300 -0.038 0.000 2.411 117 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 117 Y C 1.438 177.281 175.900 -0.094 0.000 1.186 117 Y CA -0.112 57.972 58.100 -0.027 0.000 1.381 117 Y CB 0.695 39.149 38.460 -0.010 0.000 1.273 117 Y HN 0.494 nan 8.280 nan 0.000 0.546 118 R N 0.630 121.177 120.500 0.078 0.000 2.740 118 R HA 0.419 4.760 4.340 0.001 0.000 0.273 118 R C -0.917 175.241 176.300 -0.237 0.000 0.998 118 R CA -1.069 54.920 56.100 -0.185 0.000 0.900 118 R CB 2.193 32.241 30.300 -0.420 0.000 1.223 118 R HN 0.595 nan 8.270 nan 0.000 0.466 119 S N 1.244 116.713 115.700 -0.385 0.000 2.541 119 S HA 0.750 5.220 4.470 0.001 0.000 0.283 119 S C -1.034 173.175 174.600 -0.651 0.000 1.196 119 S CA -0.344 57.643 58.200 -0.356 0.000 1.062 119 S CB 0.305 63.368 63.200 -0.228 0.000 1.009 119 S HN 0.321 nan 8.310 nan 0.000 0.502 120 F N 1.515 121.117 119.950 -0.581 0.000 2.588 120 F HA 0.548 5.075 4.527 0.000 0.000 0.314 120 F C 0.246 175.793 175.800 -0.422 0.000 1.069 120 F CA -0.718 56.929 58.000 -0.587 0.000 0.931 120 F CB 2.512 40.880 39.000 -1.055 0.000 1.260 120 F HN 0.396 nan 8.300 nan 0.000 0.465 121 S N 2.028 117.802 115.700 0.123 0.000 2.789 121 S HA 0.337 4.807 4.470 0.001 0.000 0.286 121 S C -1.036 173.821 174.600 0.429 0.000 1.153 121 S CA -0.902 57.441 58.200 0.238 0.000 1.084 121 S CB 0.664 63.988 63.200 0.207 0.000 1.036 121 S HN 0.429 nan 8.310 nan 0.000 0.484 122 N N 2.337 121.318 118.700 0.467 0.000 2.529 122 N HA 0.414 5.155 4.740 0.001 0.000 0.278 122 N C -0.575 175.110 175.510 0.292 0.000 1.146 122 N CA -0.040 53.293 53.050 0.471 0.000 0.980 122 N CB 0.791 39.564 38.487 0.475 0.000 1.124 122 N HN 0.518 nan 8.380 nan 0.000 0.458 123 I N 2.623 123.329 120.570 0.226 0.000 2.362 123 I HA 0.367 4.537 4.170 0.001 0.000 0.289 123 I C -0.356 175.832 176.117 0.117 0.000 0.994 123 I CA -0.593 60.758 61.300 0.085 0.000 1.158 123 I CB 0.951 38.879 38.000 -0.120 0.000 1.315 123 I HN 0.218 nan 8.210 nan 0.000 0.451 124 I N 5.101 125.710 120.570 0.065 0.000 2.436 124 I HA 0.285 4.455 4.170 0.001 0.000 0.289 124 I C -0.051 176.089 176.117 0.038 0.000 1.010 124 I CA -0.118 61.199 61.300 0.028 0.000 1.098 124 I CB 2.021 40.024 38.000 0.004 0.000 1.266 124 I HN 0.408 nan 8.210 nan 0.000 0.434 125 S N 4.073 119.803 115.700 0.051 0.000 2.530 125 S HA 0.700 5.171 4.470 0.001 0.000 0.322 125 S C -0.627 174.150 174.600 0.295 0.000 1.085 125 S CA -0.288 57.975 58.200 0.104 0.000 1.096 125 S CB 0.498 63.639 63.200 -0.099 0.000 0.988 125 S HN 0.615 nan 8.310 nan 0.000 0.466 126 T N 5.550 120.291 114.554 0.312 0.000 2.861 126 T HA 0.467 4.817 4.350 0.001 0.000 0.287 126 T C -0.620 174.142 174.700 0.103 0.000 1.003 126 T CA -0.567 61.639 62.100 0.176 0.000 0.977 126 T CB 1.046 69.862 68.868 -0.087 0.000 0.996 126 T HN 0.522 nan 8.240 nan 0.000 0.448 127 L N 3.423 124.568 121.223 -0.130 0.000 2.292 127 L HA 0.412 4.753 4.340 0.001 0.000 0.284 127 L C 0.217 177.076 176.870 -0.018 0.000 1.065 127 L CA -0.759 53.904 54.840 -0.295 0.000 0.806 127 L CB 0.406 42.112 42.059 -0.589 0.000 1.175 127 L HN 0.767 nan 8.230 nan 0.000 0.431 128 N N 2.422 121.110 118.700 -0.019 0.000 2.648 128 N HA -0.144 4.596 4.740 0.001 0.000 0.265 128 N C -2.151 173.475 175.510 0.195 0.000 1.100 128 N CA -0.016 53.066 53.050 0.052 0.000 0.715 128 N CB -0.690 37.798 38.487 0.002 0.000 0.881 128 N HN 0.456 nan 8.380 nan 0.000 0.548 129 P HA -0.148 nan 4.420 nan 0.000 0.217 129 P C 1.437 178.876 177.300 0.232 0.000 1.151 129 P CA 1.381 64.546 63.100 0.109 0.000 0.849 129 P CB 0.164 31.899 31.700 0.059 0.000 0.787 130 T N -1.005 113.636 114.554 0.146 0.000 3.035 130 T HA 0.082 4.432 4.350 0.001 0.000 0.268 130 T C 0.925 175.637 174.700 0.019 0.000 1.109 130 T CA 0.495 62.643 62.100 0.079 0.000 1.119 130 T CB -0.747 68.117 68.868 -0.007 0.000 0.900 130 T HN 0.090 nan 8.240 nan 0.000 0.503 131 A N 1.825 124.678 122.820 0.055 0.000 2.537 131 A HA 0.083 4.403 4.320 0.001 0.000 0.260 131 A C 1.409 178.891 177.584 -0.170 0.000 1.082 131 A CA 0.114 52.044 52.037 -0.179 0.000 0.765 131 A CB 0.138 18.878 19.000 -0.434 0.000 1.019 131 A HN 0.394 nan 8.150 nan 0.000 0.507 132 K N 1.639 121.828 120.400 -0.351 0.000 2.074 132 K HA -0.166 4.155 4.320 0.001 0.000 0.209 132 K C 0.516 176.954 176.600 -0.270 0.000 1.048 132 K CA 1.435 57.376 56.287 -0.577 0.000 0.926 132 K CB -0.063 31.856 32.500 -0.970 0.000 0.713 132 K HN 0.744 nan 8.250 nan 0.000 0.444 133 R N -0.104 120.245 120.500 -0.253 0.000 2.711 133 R HA 0.386 4.726 4.340 0.001 0.000 0.284 133 R C -0.985 175.112 176.300 -0.339 0.000 0.968 133 R CA -0.582 55.459 56.100 -0.099 0.000 0.924 133 R CB 1.730 32.016 30.300 -0.024 0.000 1.162 133 R HN 0.114 nan 8.270 nan 0.000 0.465 134 H N 0.167 119.230 119.070 -0.013 0.000 2.930 134 H HA 0.300 4.857 4.556 0.000 0.000 0.371 134 H C -1.381 173.874 175.328 -0.122 0.000 1.169 134 H CA -0.880 55.129 56.048 -0.065 0.000 1.157 134 H CB 1.717 31.440 29.762 -0.065 0.000 1.789 134 H HN 0.208 nan 8.280 nan 0.000 0.547 135 L N 2.729 123.917 121.223 -0.058 0.000 2.326 135 L HA 0.527 4.868 4.340 0.001 0.000 0.278 135 L C -1.142 175.640 176.870 -0.146 0.000 1.092 135 L CA -0.349 54.327 54.840 -0.273 0.000 0.810 135 L CB 0.793 42.593 42.059 -0.430 0.000 1.153 135 L HN 0.458 nan 8.230 nan 0.000 0.439 136 V N 6.346 126.149 119.914 -0.185 0.000 2.448 136 V HA 0.482 4.602 4.120 0.001 0.000 0.295 136 V C -0.088 175.890 176.094 -0.193 0.000 1.025 136 V CA -0.660 61.538 62.300 -0.170 0.000 0.859 136 V CB 1.431 33.141 31.823 -0.189 0.000 0.988 136 V HN 0.628 nan 8.190 nan 0.000 0.431 137 L N 4.136 125.243 121.223 -0.193 0.000 2.329 137 L HA 0.980 5.320 4.340 0.001 0.000 0.279 137 L C 0.109 176.802 176.870 -0.295 0.000 1.014 137 L CA -0.406 54.311 54.840 -0.206 0.000 0.814 137 L CB 1.820 43.777 42.059 -0.170 0.000 1.257 137 L HN 0.822 nan 8.230 nan 0.000 0.424 138 A N 1.953 124.620 122.820 -0.255 0.000 2.602 138 A HA 0.913 5.233 4.320 0.001 0.000 0.290 138 A C -1.024 176.482 177.584 -0.130 0.000 1.114 138 A CA -0.482 51.371 52.037 -0.307 0.000 0.683 138 A CB 1.803 20.641 19.000 -0.269 0.000 1.281 138 A HN 0.979 nan 8.150 nan 0.000 0.416 139 C N -1.076 118.187 119.300 -0.062 0.000 3.259 139 C HA 0.833 5.293 4.460 0.001 0.000 0.344 139 C C -0.819 174.370 174.990 0.332 0.000 1.401 139 C CA -0.546 58.560 59.018 0.147 0.000 1.219 139 C CB 0.388 28.150 27.740 0.037 0.000 1.521 139 C HN 1.756 nan 8.230 nan 0.000 0.455 140 H N -0.618 118.648 119.070 0.327 0.000 2.463 140 H HA 0.660 5.216 4.556 0.001 0.000 0.332 140 H C -0.073 175.468 175.328 0.355 0.000 1.127 140 H CA -0.229 56.050 56.048 0.386 0.000 1.238 140 H CB 0.870 30.828 29.762 0.327 0.000 1.478 140 H HN 0.923 nan 8.280 nan 0.000 0.499 141 Y N 0.867 121.304 120.300 0.228 0.000 2.458 141 Y HA 0.189 4.739 4.550 0.000 0.000 0.256 141 Y C -0.320 175.660 175.900 0.134 0.000 1.159 141 Y CA -0.828 57.339 58.100 0.112 0.000 1.261 141 Y CB 0.008 38.551 38.460 0.138 0.000 1.119 141 Y HN 0.680 nan 8.280 nan 0.000 0.524 142 D N 1.780 122.105 120.400 -0.125 0.000 2.344 142 D HA 0.238 4.879 4.640 0.001 0.000 0.244 142 D C -0.263 176.158 176.300 0.203 0.000 1.134 142 D CA -0.016 53.960 54.000 -0.039 0.000 0.930 142 D CB 1.878 42.676 40.800 -0.003 0.000 1.175 142 D HN 0.287 nan 8.370 nan 0.000 0.437 143 S N -0.558 115.266 115.700 0.206 0.000 2.532 143 S HA 0.352 4.822 4.470 0.001 0.000 0.301 143 S C -0.159 174.643 174.600 0.336 0.000 1.083 143 S CA -1.133 57.258 58.200 0.318 0.000 1.025 143 S CB 2.056 65.414 63.200 0.263 0.000 1.056 143 S HN 0.567 nan 8.310 nan 0.000 0.494 144 K N 1.520 122.129 120.400 0.347 0.000 2.448 144 K HA 0.025 4.345 4.320 0.001 0.000 0.278 144 K C -0.865 175.694 176.600 -0.068 0.000 1.009 144 K CA -0.331 55.908 56.287 -0.081 0.000 0.995 144 K CB 0.126 32.255 32.500 -0.618 0.000 0.917 144 K HN 0.760 nan 8.250 nan 0.000 0.481 145 Y N 5.319 125.424 120.300 -0.326 0.000 2.531 145 Y HA 0.199 4.750 4.550 0.001 0.000 0.347 145 Y C -1.305 174.357 175.900 -0.397 0.000 1.024 145 Y CA -0.142 57.784 58.100 -0.290 0.000 1.306 145 Y CB 0.199 38.489 38.460 -0.283 0.000 1.149 145 Y HN 0.419 nan 8.280 nan 0.000 0.527 146 F N 2.930 122.552 119.950 -0.546 0.000 2.588 146 F HA 0.397 4.924 4.527 0.001 0.000 0.314 146 F C 0.140 175.635 175.800 -0.508 0.000 1.069 146 F CA -0.935 56.770 58.000 -0.492 0.000 0.931 146 F CB 1.778 40.614 39.000 -0.274 0.000 1.260 146 F HN 0.489 nan 8.300 nan 0.000 0.465 147 S N 0.119 115.729 115.700 -0.150 0.000 2.617 147 S HA 0.217 4.687 4.470 0.001 0.000 0.259 147 S C -0.348 174.268 174.600 0.028 0.000 1.301 147 S CA -0.573 57.512 58.200 -0.193 0.000 0.984 147 S CB 0.297 63.447 63.200 -0.085 0.000 0.954 147 S HN 0.539 nan 8.310 nan 0.000 0.572 148 H N 0.259 119.371 119.070 0.070 0.000 2.923 148 H HA 0.186 4.742 4.556 0.001 0.000 0.251 148 H C -0.613 174.788 175.328 0.122 0.000 1.741 148 H CA -0.977 55.131 56.048 0.101 0.000 1.387 148 H CB -1.110 28.693 29.762 0.069 0.000 1.740 148 H HN 0.705 nan 8.280 nan 0.000 0.544 149 W N 3.430 124.769 121.300 0.064 0.000 2.322 149 W HA -0.038 4.623 4.660 0.000 0.000 0.328 149 W C 0.315 176.840 176.519 0.011 0.000 1.395 149 W CA 0.246 57.593 57.345 0.003 0.000 1.267 149 W CB 0.168 29.586 29.460 -0.070 0.000 1.259 149 W HN 0.550 nan 8.180 nan 0.000 0.560 150 N N 4.041 122.386 118.700 -0.592 0.000 2.708 150 N HA -0.333 4.407 4.740 0.001 0.000 0.251 150 N C -0.022 175.352 175.510 -0.227 0.000 1.123 150 N CA 1.690 54.386 53.050 -0.589 0.000 0.739 150 N CB -1.627 36.306 38.487 -0.923 0.000 1.113 150 N HN 0.691 nan 8.380 nan 0.000 0.561 151 N N -2.561 116.086 118.700 -0.089 0.000 2.800 151 N HA -0.217 4.523 4.740 0.001 0.000 0.250 151 N C -0.317 175.175 175.510 -0.031 0.000 1.078 151 N CA 1.325 54.360 53.050 -0.025 0.000 0.804 151 N CB -0.849 37.605 38.487 -0.055 0.000 1.135 151 N HN 0.586 nan 8.380 nan 0.000 0.565 152 R N 0.055 120.569 120.500 0.023 0.000 2.596 152 R HA 0.691 5.032 4.340 0.001 0.000 0.267 152 R C 0.066 176.403 176.300 0.062 0.000 1.026 152 R CA -0.634 55.490 56.100 0.041 0.000 1.087 152 R CB 1.379 31.749 30.300 0.116 0.000 1.132 152 R HN -0.135 nan 8.270 nan 0.000 0.531 153 V N 2.061 121.998 119.914 0.038 0.000 2.540 153 V HA 0.247 4.367 4.120 0.001 0.000 0.302 153 V C -0.819 175.387 176.094 0.186 0.000 1.035 153 V CA -0.760 61.596 62.300 0.092 0.000 0.873 153 V CB 1.559 33.352 31.823 -0.050 0.000 0.992 153 V HN 0.521 nan 8.190 nan 0.000 0.428 154 F N 5.687 125.731 119.950 0.155 0.000 2.472 154 F HA 0.419 4.946 4.527 0.001 0.000 0.364 154 F C 0.900 176.784 175.800 0.140 0.000 1.090 154 F CA -0.026 58.056 58.000 0.136 0.000 1.188 154 F CB 1.369 40.515 39.000 0.243 0.000 1.105 154 F HN 0.332 nan 8.300 nan 0.000 0.536 155 V N 3.151 122.718 119.914 -0.579 0.000 3.477 155 V HA 0.393 4.513 4.120 0.001 0.000 0.297 155 V C 0.936 176.708 176.094 -0.536 0.000 1.433 155 V CA 0.104 62.171 62.300 -0.388 0.000 1.052 155 V CB -0.318 31.390 31.823 -0.193 0.000 0.895 155 V HN 1.230 nan 8.190 nan 0.000 0.438 156 G N 1.477 109.591 108.800 -1.143 0.000 2.247 156 G HA2 -0.127 3.833 3.960 0.001 0.000 0.265 156 G HA3 -0.127 3.833 3.960 0.001 0.000 0.265 156 G C 1.010 175.765 174.900 -0.242 0.000 0.861 156 G CA 0.785 45.516 45.100 -0.615 0.000 1.289 156 G HN 1.403 nan 8.290 nan 0.000 0.403 157 A N 1.277 123.969 122.820 -0.213 0.000 1.883 157 A HA 0.012 4.332 4.320 0.001 0.000 0.217 157 A C 2.660 180.195 177.584 -0.082 0.000 1.186 157 A CA 2.750 54.705 52.037 -0.138 0.000 0.624 157 A CB -0.605 18.332 19.000 -0.105 0.000 0.822 157 A HN 1.680 nan 8.150 nan 0.000 0.444 158 T N -3.787 110.755 114.554 -0.019 0.000 3.081 158 T HA 0.090 4.440 4.350 0.001 0.000 0.255 158 T C 0.310 175.047 174.700 0.062 0.000 1.113 158 T CA 0.966 63.080 62.100 0.023 0.000 1.082 158 T CB 0.030 68.937 68.868 0.065 0.000 0.939 158 T HN 0.249 nan 8.240 nan 0.000 0.506 159 D N 0.905 121.358 120.400 0.088 0.000 2.502 159 D HA 0.385 5.026 4.640 0.001 0.000 0.301 159 D C -0.788 175.580 176.300 0.112 0.000 1.202 159 D CA -0.495 53.624 54.000 0.199 0.000 0.878 159 D CB 0.337 41.359 40.800 0.370 0.000 1.062 159 D HN 0.091 nan 8.370 nan 0.000 0.499 160 S N 0.761 116.364 115.700 -0.162 0.000 2.526 160 S HA 0.377 4.847 4.470 0.001 0.000 0.220 160 S C 1.169 175.707 174.600 -0.104 0.000 1.159 160 S CA -0.093 58.024 58.200 -0.138 0.000 1.196 160 S CB 0.985 64.038 63.200 -0.245 0.000 1.225 160 S HN 0.441 nan 8.310 nan 0.000 0.432 161 A N 0.869 123.636 122.820 -0.089 0.000 1.877 161 A HA -0.028 4.293 4.320 0.001 0.000 0.216 161 A C 2.017 179.548 177.584 -0.088 0.000 1.186 161 A CA 1.720 53.706 52.037 -0.085 0.000 0.620 161 A CB -0.667 18.258 19.000 -0.126 0.000 0.822 161 A HN 0.448 nan 8.150 nan 0.000 0.443 162 V N 0.422 120.273 119.914 -0.106 0.000 2.261 162 V HA -0.164 3.956 4.120 0.001 0.000 0.246 162 V C -0.079 175.987 176.094 -0.047 0.000 1.047 162 V CA 2.530 64.762 62.300 -0.112 0.000 1.015 162 V CB -1.567 30.192 31.823 -0.107 0.000 0.642 162 V HN 0.352 nan 8.190 nan 0.000 0.446 163 P HA -0.144 nan 4.420 nan 0.000 0.216 163 P C 1.815 179.125 177.300 0.018 0.000 1.150 163 P CA 1.689 64.790 63.100 0.002 0.000 0.843 163 P CB -0.202 31.509 31.700 0.019 0.000 0.787 164 C N -0.726 118.607 119.300 0.055 0.000 2.432 164 C HA -0.085 4.376 4.460 0.001 0.000 0.277 164 C C 2.899 177.964 174.990 0.125 0.000 1.249 164 C CA 1.335 60.459 59.018 0.176 0.000 1.725 164 C CB -1.796 26.058 27.740 0.191 0.000 2.028 164 C HN 0.234 nan 8.230 nan 0.000 0.477 165 A N 0.091 122.929 122.820 0.030 0.000 1.902 165 A HA -0.204 4.116 4.320 0.001 0.000 0.217 165 A C 2.131 179.721 177.584 0.010 0.000 1.181 165 A CA 1.956 53.993 52.037 -0.001 0.000 0.623 165 A CB -0.604 18.347 19.000 -0.082 0.000 0.818 165 A HN 0.626 nan 8.150 nan 0.000 0.443 166 M N -1.355 118.248 119.600 0.005 0.000 2.108 166 M HA -0.194 4.286 4.480 0.001 0.000 0.261 166 M C 2.404 178.713 176.300 0.016 0.000 1.066 166 M CA 1.943 57.251 55.300 0.013 0.000 1.107 166 M CB -0.457 32.146 32.600 0.005 0.000 1.356 166 M HN 0.423 nan 8.290 nan 0.000 0.406 167 M N -0.213 119.395 119.600 0.014 0.000 2.159 167 M HA -0.183 4.297 4.480 0.001 0.000 0.263 167 M C 2.058 178.371 176.300 0.021 0.000 1.063 167 M CA 1.452 56.748 55.300 -0.007 0.000 1.110 167 M CB -0.361 32.185 32.600 -0.091 0.000 1.374 167 M HN 0.276 nan 8.290 nan 0.000 0.411 168 L N -0.407 120.841 121.223 0.043 0.000 2.056 168 L HA -0.198 4.142 4.340 0.001 0.000 0.207 168 L C 2.518 179.376 176.870 -0.020 0.000 1.078 168 L CA 1.161 55.984 54.840 -0.029 0.000 0.749 168 L CB -0.649 41.367 42.059 -0.073 0.000 0.901 168 L HN 0.278 nan 8.230 nan 0.000 0.433 169 E N 0.958 121.164 120.200 0.010 0.000 2.106 169 E HA -0.244 4.107 4.350 0.001 0.000 0.192 169 E C 2.123 178.749 176.600 0.043 0.000 0.984 169 E CA 1.221 57.638 56.400 0.029 0.000 0.806 169 E CB -0.338 29.388 29.700 0.043 0.000 0.750 169 E HN 0.398 nan 8.360 nan 0.000 0.458 170 L N -0.170 121.080 121.223 0.045 0.000 2.012 170 L HA -0.138 4.203 4.340 0.001 0.000 0.210 170 L C 2.332 179.261 176.870 0.100 0.000 1.073 170 L CA 1.958 56.839 54.840 0.069 0.000 0.748 170 L CB -0.567 41.530 42.059 0.063 0.000 0.891 170 L HN 0.252 nan 8.230 nan 0.000 0.431 171 A N -0.184 122.690 122.820 0.090 0.000 1.933 171 A HA -0.253 4.067 4.320 0.001 0.000 0.218 171 A C 2.484 180.157 177.584 0.149 0.000 1.175 171 A CA 1.817 53.954 52.037 0.167 0.000 0.628 171 A CB -0.687 18.304 19.000 -0.014 0.000 0.814 171 A HN 0.543 nan 8.150 nan 0.000 0.444 172 R N -0.407 120.135 120.500 0.070 0.000 2.062 172 R HA -0.067 4.273 4.340 0.001 0.000 0.231 172 R C 2.314 178.657 176.300 0.072 0.000 1.136 172 R CA 1.435 57.572 56.100 0.060 0.000 0.948 172 R CB -0.426 29.890 30.300 0.027 0.000 0.845 172 R HN 0.421 nan 8.270 nan 0.000 0.430 173 A N 0.839 123.701 122.820 0.070 0.000 1.969 173 A HA -0.040 4.280 4.320 0.001 0.000 0.218 173 A C 1.940 179.569 177.584 0.074 0.000 1.169 173 A CA 0.950 53.027 52.037 0.067 0.000 0.635 173 A CB -0.169 18.870 19.000 0.065 0.000 0.810 173 A HN 0.355 nan 8.150 nan 0.000 0.445 174 L N -0.817 120.461 121.223 0.093 0.000 2.667 174 L HA 0.063 4.403 4.340 0.001 0.000 0.232 174 L C 1.542 178.469 176.870 0.095 0.000 1.138 174 L CA 0.257 55.152 54.840 0.091 0.000 0.921 174 L CB -0.165 41.956 42.059 0.103 0.000 1.180 174 L HN 0.280 nan 8.230 nan 0.000 0.487 175 D N 1.533 121.998 120.400 0.109 0.000 2.133 175 D HA -0.285 4.355 4.640 0.001 0.000 0.192 175 D C 2.136 178.475 176.300 0.064 0.000 1.001 175 D CA 1.664 55.733 54.000 0.114 0.000 0.844 175 D CB 0.268 41.135 40.800 0.112 0.000 0.944 175 D HN 0.160 nan 8.370 nan 0.000 0.447 176 K N 0.002 120.432 120.400 0.049 0.000 2.025 176 K HA -0.130 4.190 4.320 0.001 0.000 0.207 176 K C 2.082 178.694 176.600 0.020 0.000 1.049 176 K CA 1.117 57.422 56.287 0.030 0.000 0.933 176 K CB 0.051 32.568 32.500 0.028 0.000 0.714 176 K HN 0.028 nan 8.250 nan 0.000 0.438 177 K N 0.487 120.903 120.400 0.027 0.000 2.147 177 K HA -0.081 4.239 4.320 0.001 0.000 0.205 177 K C 2.009 178.609 176.600 0.000 0.000 1.049 177 K CA 1.097 57.395 56.287 0.019 0.000 0.936 177 K CB -0.028 32.491 32.500 0.031 0.000 0.722 177 K HN 0.170 nan 8.250 nan 0.000 0.446 178 L N 0.613 121.835 121.223 -0.003 0.000 2.291 178 L HA -0.103 4.238 4.340 0.001 0.000 0.214 178 L C 2.135 178.944 176.870 -0.103 0.000 1.120 178 L CA 0.088 54.891 54.840 -0.062 0.000 0.799 178 L CB -0.238 41.780 42.059 -0.067 0.000 0.925 178 L HN 0.152 nan 8.230 nan 0.000 0.446 179 L N 0.113 121.301 121.223 -0.058 0.000 2.201 179 L HA -0.158 4.182 4.340 0.001 0.000 0.212 179 L C 2.667 179.503 176.870 -0.057 0.000 1.105 179 L CA 1.911 56.715 54.840 -0.060 0.000 0.775 179 L CB -0.608 41.437 42.059 -0.023 0.000 0.913 179 L HN 0.327 nan 8.230 nan 0.000 0.440 180 S N -1.604 114.070 115.700 -0.043 0.000 2.507 180 S HA -0.120 4.351 4.470 0.001 0.000 0.235 180 S C 1.828 176.398 174.600 -0.049 0.000 0.988 180 S CA 0.968 59.147 58.200 -0.035 0.000 0.944 180 S CB -0.719 62.469 63.200 -0.019 0.000 0.762 180 S HN 0.539 nan 8.310 nan 0.000 0.526 181 L N 0.473 121.650 121.223 -0.076 0.000 2.418 181 L HA 0.209 4.549 4.340 0.001 0.000 0.218 181 L C 1.672 178.485 176.870 -0.095 0.000 1.125 181 L CA 0.199 54.984 54.840 -0.091 0.000 0.835 181 L CB -0.275 41.708 42.059 -0.127 0.000 0.953 181 L HN 0.305 nan 8.230 nan 0.000 0.454 190 D N 1.720 122.061 120.400 -0.097 0.000 2.845 190 D HA 0.289 4.929 4.640 0.001 0.000 0.235 190 D C -0.704 175.470 176.300 -0.210 0.000 1.158 190 D CA -0.039 53.869 54.000 -0.153 0.000 0.990 190 D CB -0.191 40.503 40.800 -0.177 0.000 1.094 190 D HN 0.091 nan 8.370 nan 0.000 0.486 191 L N 0.610 121.712 121.223 -0.202 0.000 2.386 191 L HA 0.671 5.011 4.340 0.001 0.000 0.271 191 L C -0.665 176.065 176.870 -0.233 0.000 0.993 191 L CA -0.192 54.503 54.840 -0.242 0.000 0.819 191 L CB 1.946 43.886 42.059 -0.198 0.000 1.294 191 L HN 0.020 nan 8.230 nan 0.000 0.414 192 S N 2.954 118.471 115.700 -0.305 0.000 3.144 192 S HA 0.778 5.248 4.470 0.001 0.000 0.325 192 S C -1.839 172.783 174.600 0.036 0.000 1.161 192 S CA -0.469 57.646 58.200 -0.141 0.000 0.920 192 S CB 0.911 64.035 63.200 -0.127 0.000 1.340 192 S HN 0.747 nan 8.310 nan 0.000 0.681 193 L N 2.104 123.391 121.223 0.106 0.000 2.362 193 L HA 0.734 5.074 4.340 0.001 0.000 0.271 193 L C -0.881 176.068 176.870 0.132 0.000 1.002 193 L CA -0.029 54.871 54.840 0.101 0.000 0.818 193 L CB 1.779 43.858 42.059 0.034 0.000 1.298 193 L HN 0.756 nan 8.230 nan 0.000 0.420 194 Q N 3.925 123.782 119.800 0.094 0.000 2.331 194 Q HA 0.645 4.986 4.340 0.001 0.000 0.272 194 Q C -2.193 173.806 176.000 -0.002 0.000 1.062 194 Q CA -0.678 55.148 55.803 0.037 0.000 0.806 194 Q CB 1.939 30.555 28.738 -0.204 0.000 1.312 194 Q HN 0.755 nan 8.270 nan 0.000 0.431 195 L N 4.617 125.829 121.223 -0.019 0.000 2.341 195 L HA 0.636 4.976 4.340 0.001 0.000 0.278 195 L C -0.675 175.984 176.870 -0.352 0.000 1.005 195 L CA -0.839 53.847 54.840 -0.258 0.000 0.818 195 L CB 1.764 43.638 42.059 -0.309 0.000 1.259 195 L HN 0.607 nan 8.230 nan 0.000 0.418 196 I N 2.521 122.750 120.570 -0.569 0.000 2.466 196 I HA 0.367 4.538 4.170 0.001 0.000 0.289 196 I C -1.134 174.527 176.117 -0.760 0.000 1.026 196 I CA -0.266 60.686 61.300 -0.579 0.000 1.078 196 I CB 1.998 39.545 38.000 -0.754 0.000 1.249 196 I HN 0.359 nan 8.210 nan 0.000 0.429 197 F N 5.839 125.623 119.950 -0.277 0.000 2.347 197 F HA 0.453 4.980 4.527 0.000 0.000 0.366 197 F C -0.149 175.739 175.800 0.148 0.000 1.107 197 F CA -0.592 57.382 58.000 -0.045 0.000 1.058 197 F CB 0.658 39.622 39.000 -0.060 0.000 1.236 197 F HN 0.176 nan 8.300 nan 0.000 0.456 198 F N 1.666 121.875 119.950 0.430 0.000 2.429 198 F HA 0.208 4.736 4.527 0.000 0.000 0.348 198 F C 0.679 176.713 175.800 0.390 0.000 1.109 198 F CA -0.312 57.930 58.000 0.404 0.000 1.232 198 F CB 0.434 39.618 39.000 0.306 0.000 1.157 198 F HN 0.360 nan 8.300 nan 0.000 0.564 199 D N 0.366 121.092 120.400 0.544 0.000 2.326 199 D HA 0.401 5.041 4.640 0.001 0.000 0.251 199 D C 0.731 177.228 176.300 0.328 0.000 1.023 199 D CA 0.137 54.264 54.000 0.212 0.000 0.966 199 D CB 1.535 42.496 40.800 0.268 0.000 1.156 199 D HN 0.728 nan 8.370 nan 0.000 0.494 200 G N 1.950 110.920 108.800 0.282 0.000 2.321 200 G HA2 -0.314 3.647 3.960 0.001 0.000 0.287 200 G HA3 -0.314 3.647 3.960 0.001 0.000 0.287 200 G C 0.911 175.917 174.900 0.177 0.000 1.018 200 G CA 0.855 46.137 45.100 0.303 0.000 0.855 200 G HN 0.602 nan 8.290 nan 0.000 0.507 201 E N -0.081 120.167 120.200 0.079 0.000 2.106 201 E HA -0.096 4.254 4.350 0.001 0.000 0.192 201 E C 0.934 177.507 176.600 -0.046 0.000 0.984 201 E CA 0.879 57.243 56.400 -0.059 0.000 0.806 201 E CB 0.056 29.566 29.700 -0.316 0.000 0.750 201 E HN 0.687 nan 8.360 nan 0.000 0.458 202 E N 0.505 120.688 120.200 -0.029 0.000 2.366 202 E HA 0.300 4.650 4.350 0.001 0.000 0.266 202 E C -0.386 176.189 176.600 -0.043 0.000 1.051 202 E CA -0.133 56.292 56.400 0.041 0.000 0.884 202 E CB 1.242 30.923 29.700 -0.032 0.000 1.006 202 E HN 0.189 nan 8.360 nan 0.000 0.417 203 A N 2.519 125.343 122.820 0.007 0.000 2.445 203 A HA 0.131 4.451 4.320 0.001 0.000 0.242 203 A C 0.452 178.041 177.584 0.009 0.000 1.075 203 A CA -0.072 51.950 52.037 -0.026 0.000 0.777 203 A CB 0.030 19.051 19.000 0.036 0.000 1.013 203 A HN 0.740 nan 8.150 nan 0.000 0.493 204 F N 0.576 120.602 119.950 0.127 0.000 2.335 204 F HA 0.048 4.575 4.527 0.001 0.000 0.296 204 F C 1.611 177.481 175.800 0.116 0.000 1.091 204 F CA 1.315 59.382 58.000 0.112 0.000 1.399 204 F CB 0.415 39.441 39.000 0.042 0.000 1.067 204 F HN 0.555 nan 8.300 nan 0.000 0.520 205 L N -2.527 118.828 121.223 0.219 0.000 2.746 205 L HA 0.327 4.667 4.340 0.001 0.000 0.230 205 L C -0.635 176.373 176.870 0.231 0.000 1.034 205 L CA 0.807 55.754 54.840 0.178 0.000 0.922 205 L CB 0.586 42.638 42.059 -0.012 0.000 1.496 205 L HN -0.117 nan 8.230 nan 0.000 0.498 206 H N -0.557 118.551 119.070 0.063 0.000 3.137 206 H HA 0.071 4.627 4.556 0.001 0.000 0.336 206 H C -1.748 173.651 175.328 0.119 0.000 1.055 206 H CA -0.714 55.395 56.048 0.102 0.000 1.349 206 H CB 1.067 30.874 29.762 0.075 0.000 1.939 206 H HN 0.160 nan 8.280 nan 0.000 0.487 207 W N 6.050 127.274 121.300 -0.127 0.000 2.505 207 W HA 0.154 4.814 4.660 0.001 0.000 0.332 207 W C -0.709 175.821 176.519 0.019 0.000 1.434 207 W CA 1.152 58.470 57.345 -0.046 0.000 1.320 207 W CB 0.199 29.634 29.460 -0.041 0.000 1.363 207 W HN 0.630 nan 8.180 nan 0.000 0.565 208 S N 4.681 120.213 115.700 -0.280 0.000 2.661 208 S HA 0.437 4.908 4.470 0.001 0.000 0.268 208 S C -2.355 172.054 174.600 -0.318 0.000 1.162 208 S CA -1.210 56.917 58.200 -0.122 0.000 0.817 208 S CB 2.442 65.643 63.200 0.000 0.000 1.141 208 S HN 0.143 nan 8.310 nan 0.000 0.477 209 P HA -0.048 nan 4.420 nan 0.000 0.215 209 P C 0.959 178.085 177.300 -0.291 0.000 1.153 209 P CA 1.339 64.310 63.100 -0.216 0.000 0.853 209 P CB 0.047 31.678 31.700 -0.114 0.000 0.788 210 Q N -1.259 118.402 119.800 -0.232 0.000 2.360 210 Q HA 0.051 4.391 4.340 0.001 0.000 0.202 210 Q C -0.039 175.771 176.000 -0.316 0.000 0.915 210 Q CA 0.680 56.346 55.803 -0.229 0.000 0.943 210 Q CB -0.092 28.585 28.738 -0.101 0.000 1.064 210 Q HN 0.237 nan 8.270 nan 0.000 0.511 211 D N 0.683 120.841 120.400 -0.403 0.000 2.468 211 D HA 0.273 4.913 4.640 0.001 0.000 0.272 211 D C -1.237 174.663 176.300 -0.666 0.000 1.221 211 D CA -0.194 53.578 54.000 -0.380 0.000 0.860 211 D CB 0.108 40.855 40.800 -0.089 0.000 1.190 211 D HN 0.043 nan 8.370 nan 0.000 0.509 212 S N 0.781 115.843 115.700 -1.065 0.000 2.735 212 S HA 0.170 4.640 4.470 0.001 0.000 0.276 212 S C -0.184 173.843 174.600 -0.954 0.000 0.957 212 S CA -0.813 56.706 58.200 -1.134 0.000 0.933 212 S CB -0.266 61.703 63.200 -2.052 0.000 1.182 212 S HN 0.432 nan 8.310 nan 0.000 0.459 213 L N 0.517 121.369 121.223 -0.619 0.000 3.851 213 L HA -0.292 4.048 4.340 0.001 0.000 0.438 213 L C 1.030 177.703 176.870 -0.328 0.000 1.171 213 L CA 0.789 55.407 54.840 -0.368 0.000 0.895 213 L CB -2.363 39.499 42.059 -0.329 0.000 1.800 213 L HN 0.805 nan 8.230 nan 0.000 0.960 214 Y N 0.364 120.500 120.300 -0.273 0.000 2.128 214 Y HA -0.219 4.332 4.550 0.000 0.000 0.284 214 Y C 2.467 178.318 175.900 -0.080 0.000 1.154 214 Y CA 2.039 59.959 58.100 -0.300 0.000 1.149 214 Y CB -0.499 37.467 38.460 -0.824 0.000 0.976 214 Y HN 0.399 nan 8.280 nan 0.000 0.505 215 G N -0.798 108.152 108.800 0.250 0.000 2.404 215 G HA2 -0.256 3.704 3.960 0.001 0.000 0.215 215 G HA3 -0.256 3.704 3.960 0.001 0.000 0.215 215 G C 1.822 176.866 174.900 0.240 0.000 1.174 215 G CA 1.314 46.676 45.100 0.436 0.000 0.780 215 G HN 0.486 nan 8.290 nan 0.000 0.537 216 S N 0.313 115.966 115.700 -0.077 0.000 2.387 216 S HA 0.039 4.509 4.470 0.001 0.000 0.226 216 S C 2.214 176.682 174.600 -0.219 0.000 1.026 216 S CA 0.724 58.786 58.200 -0.230 0.000 0.972 216 S CB -0.236 62.564 63.200 -0.666 0.000 0.814 216 S HN 0.380 nan 8.310 nan 0.000 0.477 217 R N 0.410 120.760 120.500 -0.250 0.000 2.081 217 R HA -0.080 4.260 4.340 0.001 0.000 0.235 217 R C 2.593 178.710 176.300 -0.304 0.000 1.131 217 R CA 1.561 57.484 56.100 -0.295 0.000 0.960 217 R CB -0.633 29.507 30.300 -0.266 0.000 0.856 217 R HN 0.639 nan 8.270 nan 0.000 0.436 218 H N 0.618 119.443 119.070 -0.409 0.000 2.357 218 H HA -0.105 4.451 4.556 0.000 0.000 0.301 218 H C 1.960 177.070 175.328 -0.362 0.000 1.082 218 H CA 1.385 57.109 56.048 -0.540 0.000 1.342 218 H CB 0.142 29.140 29.762 -1.273 0.000 1.389 218 H HN 0.103 nan 8.280 nan 0.000 0.511 219 L N 1.143 122.240 121.223 -0.211 0.000 2.109 219 L HA 0.040 4.381 4.340 0.001 0.000 0.207 219 L C 2.761 179.527 176.870 -0.174 0.000 1.086 219 L CA 1.767 56.577 54.840 -0.050 0.000 0.760 219 L CB -1.043 41.267 42.059 0.418 0.000 0.910 219 L HN 0.316 nan 8.230 nan 0.000 0.437 220 A N -0.420 122.114 122.820 -0.477 0.000 1.877 220 A HA -0.131 4.189 4.320 0.001 0.000 0.216 220 A C 2.454 179.758 177.584 -0.467 0.000 1.186 220 A CA 1.859 53.381 52.037 -0.858 0.000 0.620 220 A CB -1.186 16.966 19.000 -1.413 0.000 0.822 220 A HN 0.525 nan 8.150 nan 0.000 0.443 221 A N -0.181 122.386 122.820 -0.421 0.000 1.902 221 A HA -0.188 4.133 4.320 0.001 0.000 0.217 221 A C 2.149 179.561 177.584 -0.286 0.000 1.181 221 A CA 2.106 53.950 52.037 -0.322 0.000 0.623 221 A CB -0.470 18.348 19.000 -0.302 0.000 0.818 221 A HN 0.596 nan 8.150 nan 0.000 0.443 222 K N -0.817 119.368 120.400 -0.358 0.000 2.057 222 K HA -0.089 4.231 4.320 0.001 0.000 0.206 222 K C 2.055 178.560 176.600 -0.159 0.000 1.050 222 K CA 1.688 57.809 56.287 -0.277 0.000 0.935 222 K CB -0.260 32.015 32.500 -0.374 0.000 0.715 222 K HN 0.489 nan 8.250 nan 0.000 0.439 223 M N 0.258 119.776 119.600 -0.135 0.000 2.175 223 M HA -0.069 4.412 4.480 0.001 0.000 0.264 223 M C 2.281 178.517 176.300 -0.106 0.000 1.063 223 M CA 1.440 56.694 55.300 -0.075 0.000 1.119 223 M CB -0.169 32.433 32.600 0.005 0.000 1.377 223 M HN 0.271 nan 8.290 nan 0.000 0.415 224 A N 0.095 122.822 122.820 -0.155 0.000 2.125 224 A HA -0.093 4.227 4.320 0.001 0.000 0.219 224 A C 1.945 179.450 177.584 -0.131 0.000 1.156 224 A CA 1.764 53.695 52.037 -0.176 0.000 0.671 224 A CB -0.575 18.315 19.000 -0.185 0.000 0.794 224 A HN 0.566 nan 8.150 nan 0.000 0.459 225 S N -1.830 113.808 115.700 -0.103 0.000 2.664 225 S HA 0.268 4.739 4.470 0.001 0.000 0.245 225 S C 0.030 174.610 174.600 -0.033 0.000 1.019 225 S CA -0.182 57.980 58.200 -0.064 0.000 0.996 225 S CB -0.037 63.121 63.200 -0.070 0.000 0.878 225 S HN 0.135 nan 8.310 nan 0.000 0.493 226 T N 4.872 119.411 114.554 -0.026 0.000 2.772 226 T HA 0.478 4.828 4.350 0.001 0.000 0.288 226 T C -2.986 171.754 174.700 0.067 0.000 0.994 226 T CA -1.552 60.556 62.100 0.014 0.000 0.951 226 T CB 1.417 70.288 68.868 0.004 0.000 0.933 226 T HN 0.045 nan 8.240 nan 0.000 0.447 227 P HA 0.158 nan 4.420 nan 0.000 0.264 227 P C -0.771 176.663 177.300 0.223 0.000 1.193 227 P CA 0.117 63.300 63.100 0.138 0.000 0.763 227 P CB 0.265 32.025 31.700 0.100 0.000 0.810 228 H N 3.716 122.878 119.070 0.154 0.000 2.856 228 H HA 0.431 4.987 4.556 0.000 0.000 0.355 228 H C -2.705 172.771 175.328 0.247 0.000 1.079 228 H CA -2.072 54.069 56.048 0.156 0.000 1.240 228 H CB 1.583 31.447 29.762 0.169 0.000 1.701 228 H HN 0.216 nan 8.280 nan 0.000 0.527 229 P HA 0.240 nan 4.420 nan 0.000 0.279 229 P C -2.640 174.587 177.300 -0.123 0.000 1.282 229 P CA -1.822 60.911 63.100 -0.613 0.000 0.788 229 P CB -0.057 31.252 31.700 -0.653 0.000 1.139 230 P HA -0.007 nan 4.420 nan 0.000 0.261 230 P C 1.058 178.361 177.300 0.005 0.000 1.173 230 P CA 1.905 65.014 63.100 0.015 0.000 0.760 230 P CB -0.453 31.256 31.700 0.015 0.000 0.783 231 G N 1.836 110.653 108.800 0.028 0.000 2.268 231 G HA2 -0.225 3.736 3.960 0.001 0.000 0.240 231 G HA3 -0.225 3.736 3.960 0.001 0.000 0.240 231 G C 0.524 175.450 174.900 0.044 0.000 1.010 231 G CA 0.008 45.125 45.100 0.028 0.000 0.618 231 G HN 0.855 nan 8.290 nan 0.000 0.516 232 A N 0.012 122.869 122.820 0.061 0.000 2.507 232 A HA 0.609 4.929 4.320 0.001 0.000 0.235 232 A C 1.269 178.906 177.584 0.088 0.000 1.070 232 A CA 1.445 53.540 52.037 0.097 0.000 0.768 232 A CB 0.139 19.234 19.000 0.159 0.000 1.011 232 A HN 0.576 nan 8.150 nan 0.000 0.502 233 R N 1.045 121.595 120.500 0.083 0.000 2.254 233 R HA 0.172 4.512 4.340 0.001 0.000 0.193 233 R C 1.318 177.658 176.300 0.067 0.000 0.929 233 R CA 0.802 56.940 56.100 0.064 0.000 1.038 233 R CB 0.582 30.910 30.300 0.046 0.000 1.009 233 R HN 0.770 nan 8.270 nan 0.000 0.512 234 G N 0.410 109.260 108.800 0.083 0.000 3.815 234 G HA2 0.036 3.996 3.960 0.001 0.000 0.265 234 G HA3 0.036 3.996 3.960 0.001 0.000 0.265 234 G C -0.090 174.883 174.900 0.121 0.000 1.026 234 G CA -0.092 45.053 45.100 0.076 0.000 0.868 234 G HN 0.197 nan 8.290 nan 0.000 0.476 235 T N -0.939 113.730 114.554 0.193 0.000 2.887 235 T HA 0.734 5.085 4.350 0.001 0.000 0.288 235 T C -0.021 174.896 174.700 0.362 0.000 1.021 235 T CA -0.216 62.092 62.100 0.348 0.000 1.000 235 T CB 2.184 71.227 68.868 0.291 0.000 1.034 235 T HN 0.444 nan 8.240 nan 0.000 0.467 236 S N 1.327 117.216 115.700 0.315 0.000 2.751 236 S HA 0.370 4.841 4.470 0.001 0.000 0.310 236 S C 0.993 175.710 174.600 0.195 0.000 1.128 236 S CA -1.026 57.239 58.200 0.108 0.000 0.931 236 S CB 1.495 64.593 63.200 -0.170 0.000 1.177 236 S HN 0.746 nan 8.310 nan 0.000 0.530 237 Q N -0.350 119.509 119.800 0.098 0.000 2.170 237 Q HA -0.040 4.301 4.340 0.001 0.000 0.203 237 Q C 1.876 177.890 176.000 0.023 0.000 0.976 237 Q CA 1.212 57.004 55.803 -0.018 0.000 0.858 237 Q CB -0.487 28.172 28.738 -0.130 0.000 0.907 237 Q HN 0.695 nan 8.270 nan 0.000 0.433 238 L N -0.116 121.079 121.223 -0.046 0.000 2.083 238 L HA -0.209 4.131 4.340 0.001 0.000 0.209 238 L C 1.850 178.751 176.870 0.052 0.000 1.083 238 L CA 1.459 56.288 54.840 -0.018 0.000 0.752 238 L CB -0.077 41.908 42.059 -0.124 0.000 0.899 238 L HN 0.284 nan 8.230 nan 0.000 0.433 239 H N -1.830 117.331 119.070 0.151 0.000 2.457 239 H HA -0.045 4.512 4.556 0.000 0.000 0.294 239 H C 1.991 177.492 175.328 0.289 0.000 1.064 239 H CA 0.566 56.688 56.048 0.124 0.000 1.330 239 H CB -0.062 29.700 29.762 -0.000 0.000 1.395 239 H HN 0.465 nan 8.280 nan 0.000 0.541 240 G N 0.154 109.269 108.800 0.525 0.000 2.848 240 G HA2 -0.043 3.918 3.960 0.001 0.000 0.208 240 G HA3 -0.043 3.918 3.960 0.001 0.000 0.208 240 G C 0.431 175.508 174.900 0.295 0.000 1.152 240 G CA -0.198 45.235 45.100 0.556 0.000 0.789 240 G HN 0.219 nan 8.290 nan 0.000 0.531 241 M N 1.377 121.099 119.600 0.203 0.000 2.319 241 M HA 0.208 4.688 4.480 0.001 0.000 0.343 241 M C 0.430 176.784 176.300 0.091 0.000 1.364 241 M CA -0.362 55.003 55.300 0.108 0.000 1.292 241 M CB 1.126 33.769 32.600 0.071 0.000 1.432 241 M HN -0.100 nan 8.290 nan 0.000 0.448 242 D N 1.927 122.366 120.400 0.065 0.000 2.133 242 D HA -0.033 4.608 4.640 0.001 0.000 0.195 242 D C -0.171 176.138 176.300 0.016 0.000 0.997 242 D CA 1.448 55.484 54.000 0.059 0.000 0.840 242 D CB 0.322 41.142 40.800 0.034 0.000 0.947 242 D HN 0.386 nan 8.370 nan 0.000 0.452 243 L N -0.933 120.235 121.223 -0.093 0.000 2.643 243 L HA 0.341 4.681 4.340 0.001 0.000 0.257 243 L C -2.255 174.520 176.870 -0.158 0.000 0.922 243 L CA -0.835 53.934 54.840 -0.118 0.000 0.909 243 L CB 1.526 43.442 42.059 -0.238 0.000 1.424 243 L HN -0.162 nan 8.230 nan 0.000 0.422 244 L N 5.633 126.788 121.223 -0.114 0.000 2.276 244 L HA 0.693 5.034 4.340 0.001 0.000 0.286 244 L C -1.197 175.605 176.870 -0.114 0.000 1.024 244 L CA -0.219 54.533 54.840 -0.147 0.000 0.826 244 L CB 1.447 43.403 42.059 -0.173 0.000 1.211 244 L HN 0.391 nan 8.230 nan 0.000 0.422 245 V N 6.592 126.419 119.914 -0.146 0.000 2.318 245 V HA 0.331 4.451 4.120 0.001 0.000 0.271 245 V C -0.188 175.846 176.094 -0.099 0.000 1.030 245 V CA -0.475 61.745 62.300 -0.134 0.000 0.844 245 V CB 1.045 32.738 31.823 -0.216 0.000 1.015 245 V HN 0.637 nan 8.190 nan 0.000 0.460 246 L N 7.324 128.526 121.223 -0.035 0.000 2.287 246 L HA 0.661 5.002 4.340 0.001 0.000 0.287 246 L C -0.735 176.194 176.870 0.098 0.000 1.022 246 L CA -0.011 54.840 54.840 0.018 0.000 0.814 246 L CB 1.295 43.343 42.059 -0.018 0.000 1.217 246 L HN 0.467 nan 8.230 nan 0.000 0.420 247 L N 5.433 126.698 121.223 0.070 0.000 2.295 247 L HA 0.679 5.020 4.340 0.001 0.000 0.285 247 L C -0.188 176.766 176.870 0.141 0.000 1.035 247 L CA 0.072 54.962 54.840 0.083 0.000 0.806 247 L CB 1.445 43.515 42.059 0.018 0.000 1.214 247 L HN 0.671 nan 8.230 nan 0.000 0.426 248 Q N 3.131 123.024 119.800 0.156 0.000 2.353 248 Q HA 0.506 4.846 4.340 0.001 0.000 0.275 248 Q C -0.803 175.257 176.000 0.101 0.000 1.029 248 Q CA -0.755 55.147 55.803 0.165 0.000 0.848 248 Q CB 1.899 30.770 28.738 0.221 0.000 1.390 248 Q HN 0.617 nan 8.270 nan 0.000 0.401 249 L N 3.164 124.444 121.223 0.094 0.000 3.634 249 L HA -0.230 4.110 4.340 0.001 0.000 0.423 249 L C -0.707 176.196 176.870 0.054 0.000 1.253 249 L CA 0.542 55.413 54.840 0.051 0.000 0.885 249 L CB -1.898 40.105 42.059 -0.094 0.000 1.789 249 L HN 0.543 nan 8.230 nan 0.000 0.904 250 I N -0.477 120.139 120.570 0.077 0.000 2.460 250 I HA 0.618 4.789 4.170 0.001 0.000 0.298 250 I C 1.242 177.384 176.117 0.042 0.000 0.989 250 I CA 0.566 61.917 61.300 0.085 0.000 1.173 250 I CB 1.698 39.769 38.000 0.118 0.000 1.338 250 I HN 0.306 nan 8.210 nan 0.000 0.456 251 G N 3.751 112.570 108.800 0.032 0.000 2.624 251 G HA2 -0.093 3.868 3.960 0.001 0.000 0.190 251 G HA3 -0.093 3.868 3.960 0.001 0.000 0.190 251 G C 0.228 175.160 174.900 0.053 0.000 1.008 251 G CA -0.046 45.077 45.100 0.038 0.000 0.731 251 G HN 0.856 nan 8.290 nan 0.000 0.478 252 A N 1.859 124.699 122.820 0.034 0.000 2.332 252 A HA 0.723 5.043 4.320 0.001 0.000 0.258 252 A C -1.664 175.934 177.584 0.023 0.000 1.087 252 A CA -0.565 51.495 52.037 0.039 0.000 0.802 252 A CB 0.218 19.239 19.000 0.035 0.000 1.042 252 A HN 0.250 nan 8.150 nan 0.000 0.489 253 P HA 0.157 nan 4.420 nan 0.000 0.277 253 P C -0.847 176.476 177.300 0.038 0.000 1.240 253 P CA -0.314 62.817 63.100 0.052 0.000 0.798 253 P CB 0.461 32.200 31.700 0.065 0.000 0.979 254 N N -1.553 117.198 118.700 0.085 0.000 2.727 254 N HA -0.086 4.654 4.740 0.001 0.000 0.251 254 N C -1.969 173.545 175.510 0.007 0.000 1.040 254 N CA 0.408 53.514 53.050 0.094 0.000 0.712 254 N CB -1.745 36.773 38.487 0.051 0.000 0.912 254 N HN 0.486 nan 8.380 nan 0.000 0.545 255 P HA 0.188 nan 4.420 nan 0.000 0.274 255 P C -0.116 176.984 177.300 -0.333 0.000 1.231 255 P CA 0.186 63.077 63.100 -0.348 0.000 0.790 255 P CB 0.999 32.331 31.700 -0.613 0.000 0.951 256 T N -0.823 113.470 114.554 -0.436 0.000 2.985 256 T HA 0.512 4.862 4.350 0.001 0.000 0.315 256 T C -0.745 173.762 174.700 -0.322 0.000 1.001 256 T CA -0.619 61.349 62.100 -0.220 0.000 1.016 256 T CB -0.420 68.451 68.868 0.005 0.000 0.993 256 T HN 0.050 nan 8.240 nan 0.000 0.454 257 F N 5.637 125.570 119.950 -0.028 0.000 2.375 257 F HA 0.422 4.949 4.527 0.000 0.000 0.362 257 F C -1.696 174.126 175.800 0.035 0.000 1.129 257 F CA -2.318 55.697 58.000 0.025 0.000 1.154 257 F CB 1.026 40.073 39.000 0.079 0.000 1.205 257 F HN 0.376 nan 8.300 nan 0.000 0.513 258 P HA 0.029 nan 4.420 nan 0.000 0.276 258 P C -1.000 175.751 177.300 -0.915 0.000 1.261 258 P CA -0.587 61.925 63.100 -0.981 0.000 0.800 258 P CB 1.031 31.791 31.700 -1.567 0.000 1.066 259 N N 0.334 118.300 118.700 -1.223 0.000 2.420 259 N HA 0.180 4.920 4.740 0.001 0.000 0.249 259 N C 0.310 175.355 175.510 -0.775 0.000 1.033 259 N CA -0.411 51.892 53.050 -1.244 0.000 0.944 259 N CB 0.066 37.682 38.487 -1.451 0.000 1.113 259 N HN 0.205 nan 8.380 nan 0.000 0.502 260 F N 2.562 122.216 119.950 -0.494 0.000 2.374 260 F HA 0.258 4.785 4.527 0.001 0.000 0.291 260 F C -0.035 175.321 175.800 -0.740 0.000 1.084 260 F CA 0.121 57.698 58.000 -0.705 0.000 1.413 260 F CB 0.240 38.541 39.000 -1.166 0.000 1.099 260 F HN 0.325 nan 8.300 nan 0.000 0.534 261 F N -0.225 119.863 119.950 0.230 0.000 2.507 261 F HA 0.412 4.940 4.527 0.001 0.000 0.325 261 F C -1.853 174.017 175.800 0.116 0.000 1.116 261 F CA -3.096 55.010 58.000 0.177 0.000 0.930 261 F CB 0.742 39.865 39.000 0.204 0.000 1.146 261 F HN -0.320 nan 8.300 nan 0.000 0.447 262 P HA -0.159 nan 4.420 nan 0.000 0.217 262 P C 1.140 178.548 177.300 0.179 0.000 1.150 262 P CA 1.333 64.531 63.100 0.162 0.000 0.832 262 P CB 0.171 31.950 31.700 0.132 0.000 0.787 263 N N -0.900 117.930 118.700 0.217 0.000 2.515 263 N HA -0.032 4.709 4.740 0.001 0.000 0.191 263 N C 0.599 176.263 175.510 0.257 0.000 1.182 263 N CA 0.928 54.092 53.050 0.190 0.000 0.879 263 N CB -0.564 38.010 38.487 0.146 0.000 0.984 263 N HN 0.153 nan 8.380 nan 0.000 0.453 264 S N -2.987 112.907 115.700 0.323 0.000 2.787 264 S HA 0.454 4.925 4.470 0.001 0.000 0.255 264 S C 1.656 176.493 174.600 0.394 0.000 1.051 264 S CA 0.086 58.545 58.200 0.431 0.000 1.124 264 S CB 0.004 63.484 63.200 0.466 0.000 1.104 264 S HN 0.280 nan 8.310 nan 0.000 0.623 265 A N 3.954 126.932 122.820 0.264 0.000 1.940 265 A HA -0.249 4.071 4.320 0.001 0.000 0.221 265 A C 2.304 180.007 177.584 0.198 0.000 1.190 265 A CA 2.073 54.226 52.037 0.194 0.000 0.647 265 A CB -0.958 18.097 19.000 0.091 0.000 0.821 265 A HN 0.789 nan 8.150 nan 0.000 0.457 266 R N -2.039 118.504 120.500 0.073 0.000 2.189 266 R HA -0.138 4.202 4.340 0.001 0.000 0.223 266 R C 1.787 178.014 176.300 -0.122 0.000 1.092 266 R CA 1.458 57.500 56.100 -0.097 0.000 0.989 266 R CB -0.525 29.600 30.300 -0.291 0.000 0.876 266 R HN 0.668 nan 8.270 nan 0.000 0.457 267 W N -0.107 121.364 121.300 0.284 0.000 2.576 267 W HA 0.128 4.788 4.660 0.000 0.000 0.270 267 W C 1.806 178.514 176.519 0.315 0.000 1.255 267 W CA -0.444 57.127 57.345 0.376 0.000 1.314 267 W CB -0.107 29.640 29.460 0.477 0.000 1.101 267 W HN -0.004 nan 8.180 nan 0.000 0.595 268 F N 1.741 121.865 119.950 0.290 0.000 2.186 268 F HA -0.155 4.372 4.527 0.000 0.000 0.299 268 F C 2.037 177.875 175.800 0.063 0.000 1.090 268 F CA 1.859 59.927 58.000 0.114 0.000 1.307 268 F CB -0.210 38.857 39.000 0.112 0.000 1.019 268 F HN -0.168 nan 8.300 nan 0.000 0.489 269 E N -0.267 120.121 120.200 0.314 0.000 2.153 269 E HA -0.189 4.161 4.350 0.001 0.000 0.194 269 E C 2.165 178.809 176.600 0.073 0.000 0.988 269 E CA 0.584 57.090 56.400 0.176 0.000 0.811 269 E CB -0.048 29.728 29.700 0.127 0.000 0.746 269 E HN 0.217 nan 8.360 nan 0.000 0.466 270 R N 0.437 121.015 120.500 0.131 0.000 2.092 270 R HA -0.065 4.275 4.340 0.001 0.000 0.231 270 R C 2.316 178.674 176.300 0.097 0.000 1.119 270 R CA 0.773 56.973 56.100 0.166 0.000 0.970 270 R CB -0.649 29.873 30.300 0.369 0.000 0.864 270 R HN 0.281 nan 8.270 nan 0.000 0.440 271 L N 0.826 121.995 121.223 -0.089 0.000 2.017 271 L HA -0.208 4.132 4.340 0.001 0.000 0.208 271 L C 2.581 179.240 176.870 -0.352 0.000 1.073 271 L CA 1.425 55.989 54.840 -0.459 0.000 0.745 271 L CB -0.476 40.780 42.059 -1.337 0.000 0.894 271 L HN 0.231 nan 8.230 nan 0.000 0.432 272 Q N -0.145 119.491 119.800 -0.273 0.000 2.030 272 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 272 Q C 2.435 178.488 176.000 0.089 0.000 0.986 272 Q CA 1.761 57.572 55.803 0.013 0.000 0.843 272 Q CB -0.397 28.391 28.738 0.082 0.000 0.904 272 Q HN 0.558 nan 8.270 nan 0.000 0.420 273 A N 1.385 124.239 122.820 0.056 0.000 1.873 273 A HA -0.230 4.091 4.320 0.001 0.000 0.218 273 A C 2.113 179.764 177.584 0.113 0.000 1.193 273 A CA 1.628 53.711 52.037 0.077 0.000 0.629 273 A CB -0.924 18.104 19.000 0.046 0.000 0.826 273 A HN 0.344 nan 8.150 nan 0.000 0.447 274 I N -0.759 119.864 120.570 0.088 0.000 2.208 274 I HA -0.291 3.879 4.170 0.001 0.000 0.245 274 I C 2.638 178.822 176.117 0.111 0.000 1.097 274 I CA 1.974 63.333 61.300 0.098 0.000 1.363 274 I CB -0.486 37.575 38.000 0.102 0.000 1.051 274 I HN 0.593 nan 8.210 nan 0.000 0.413 275 E N 0.577 120.855 120.200 0.130 0.000 2.031 275 E HA -0.321 4.029 4.350 0.001 0.000 0.193 275 E C 2.200 178.869 176.600 0.116 0.000 0.994 275 E CA 1.663 58.149 56.400 0.144 0.000 0.800 275 E CB -0.141 29.731 29.700 0.286 0.000 0.752 275 E HN 0.524 nan 8.360 nan 0.000 0.447 276 H N 0.201 119.320 119.070 0.081 0.000 2.289 276 H HA -0.177 4.380 4.556 0.000 0.000 0.296 276 H C 2.072 177.455 175.328 0.092 0.000 1.091 276 H CA 2.335 58.422 56.048 0.065 0.000 1.274 276 H CB -0.019 29.770 29.762 0.046 0.000 1.364 276 H HN 0.140 nan 8.280 nan 0.000 0.490 277 E N 0.266 120.592 120.200 0.210 0.000 2.106 277 E HA -0.101 4.249 4.350 0.001 0.000 0.192 277 E C 2.219 178.867 176.600 0.079 0.000 0.984 277 E CA 1.153 57.642 56.400 0.149 0.000 0.806 277 E CB -0.338 29.444 29.700 0.137 0.000 0.750 277 E HN 0.617 nan 8.360 nan 0.000 0.458 278 L N 0.105 121.366 121.223 0.063 0.000 2.217 278 L HA -0.139 4.201 4.340 0.001 0.000 0.211 278 L C 2.671 179.547 176.870 0.010 0.000 1.107 278 L CA 1.214 56.072 54.840 0.030 0.000 0.783 278 L CB -0.578 41.493 42.059 0.020 0.000 0.919 278 L HN 0.367 nan 8.230 nan 0.000 0.442 279 H N 0.728 119.730 119.070 -0.113 0.000 2.307 279 H HA -0.125 4.432 4.556 0.001 0.000 0.303 279 H C 1.791 177.069 175.328 -0.082 0.000 1.073 279 H CA 1.372 57.356 56.048 -0.106 0.000 1.338 279 H CB 0.274 29.984 29.762 -0.087 0.000 1.389 279 H HN 0.221 nan 8.280 nan 0.000 0.503 280 E N 0.843 121.130 120.200 0.144 0.000 2.331 280 E HA -0.102 4.248 4.350 0.001 0.000 0.199 280 E C 2.078 178.689 176.600 0.020 0.000 1.008 280 E CA 0.461 56.909 56.400 0.080 0.000 0.843 280 E CB -0.034 29.694 29.700 0.045 0.000 0.761 280 E HN 0.543 nan 8.360 nan 0.000 0.507 281 L N -0.369 120.857 121.223 0.006 0.000 2.700 281 L HA 0.216 4.557 4.340 0.001 0.000 0.234 281 L C 0.985 177.837 176.870 -0.030 0.000 1.156 281 L CA 0.074 54.913 54.840 -0.001 0.000 0.946 281 L CB 0.009 42.077 42.059 0.015 0.000 1.216 281 L HN 0.077 nan 8.230 nan 0.000 0.493 282 G N 1.124 109.878 108.800 -0.077 0.000 2.323 282 G HA2 -0.288 3.673 3.960 0.001 0.000 0.292 282 G HA3 -0.288 3.673 3.960 0.001 0.000 0.292 282 G C 0.474 175.341 174.900 -0.054 0.000 1.040 282 G CA 0.361 45.405 45.100 -0.094 0.000 0.942 282 G HN 0.417 nan 8.290 nan 0.000 0.506 283 L N -1.669 119.528 121.223 -0.043 0.000 2.808 283 L HA 0.437 4.778 4.340 0.001 0.000 0.246 283 L C 0.532 177.396 176.870 -0.010 0.000 1.153 283 L CA -0.326 54.506 54.840 -0.014 0.000 0.956 283 L CB 0.230 42.291 42.059 0.003 0.000 1.270 283 L HN 0.174 nan 8.230 nan 0.000 0.528 284 L N 0.018 121.219 121.223 -0.036 0.000 2.333 284 L HA 0.471 4.811 4.340 0.001 0.000 0.269 284 L C -0.204 176.678 176.870 0.021 0.000 1.010 284 L CA -0.400 54.431 54.840 -0.016 0.000 0.818 284 L CB 1.763 43.749 42.059 -0.122 0.000 1.306 284 L HN -0.056 nan 8.230 nan 0.000 0.430 285 K N 1.321 121.767 120.400 0.077 0.000 2.203 285 K HA 0.322 4.642 4.320 0.001 0.000 0.251 285 K C -0.607 176.070 176.600 0.128 0.000 0.944 285 K CA -0.749 55.584 56.287 0.077 0.000 0.829 285 K CB 1.228 33.766 32.500 0.064 0.000 1.125 285 K HN 0.569 nan 8.250 nan 0.000 0.430 286 D N 1.715 122.171 120.400 0.093 0.000 2.811 286 D HA -0.216 4.424 4.640 0.001 0.000 0.231 286 D C -0.590 175.795 176.300 0.141 0.000 1.157 286 D CA 1.248 55.307 54.000 0.098 0.000 0.716 286 D CB -0.611 40.249 40.800 0.101 0.000 1.077 286 D HN 0.498 nan 8.370 nan 0.000 0.428 287 H N 0.233 119.324 119.070 0.035 0.000 2.466 287 H HA 0.429 4.985 4.556 0.000 0.000 0.338 287 H C -0.637 174.754 175.328 0.104 0.000 1.091 287 H CA -0.117 55.955 56.048 0.039 0.000 1.207 287 H CB 1.599 31.389 29.762 0.047 0.000 1.466 287 H HN 0.055 nan 8.280 nan 0.000 0.493 288 S N 5.310 120.801 115.700 -0.348 0.000 2.532 288 S HA 0.253 4.723 4.470 0.001 0.000 0.299 288 S C 1.205 175.576 174.600 -0.381 0.000 1.105 288 S CA -0.924 57.194 58.200 -0.137 0.000 1.018 288 S CB 1.255 64.404 63.200 -0.084 0.000 1.021 288 S HN 0.683 nan 8.310 nan 0.000 0.483 289 L N 1.154 122.189 121.223 -0.313 0.000 2.349 289 L HA -0.072 4.268 4.340 0.001 0.000 0.220 289 L C 2.525 179.286 176.870 -0.181 0.000 1.130 289 L CA 1.443 56.087 54.840 -0.327 0.000 0.791 289 L CB -0.468 41.388 42.059 -0.338 0.000 0.918 289 L HN 0.802 nan 8.230 nan 0.000 0.444 290 E N 0.712 120.825 120.200 -0.145 0.000 2.285 290 E HA -0.077 4.274 4.350 0.001 0.000 0.194 290 E C 1.541 178.080 176.600 -0.102 0.000 0.997 290 E CA 0.928 57.274 56.400 -0.089 0.000 0.845 290 E CB 0.107 29.771 29.700 -0.059 0.000 0.782 290 E HN 0.247 nan 8.360 nan 0.000 0.491 291 G N 0.917 109.611 108.800 -0.177 0.000 3.993 291 G HA2 0.071 4.031 3.960 0.001 0.000 0.294 291 G HA3 0.071 4.031 3.960 0.001 0.000 0.294 291 G C -0.353 174.388 174.900 -0.264 0.000 1.043 291 G CA -0.514 44.488 45.100 -0.162 0.000 0.839 291 G HN 0.182 nan 8.290 nan 0.000 0.516 292 R N -0.832 119.506 120.500 -0.270 0.000 2.697 292 R HA 0.032 4.372 4.340 0.001 0.000 0.265 292 R C 0.248 176.499 176.300 -0.082 0.000 1.009 292 R CA 0.046 55.993 56.100 -0.256 0.000 1.099 292 R CB 0.453 30.739 30.300 -0.024 0.000 0.965 292 R HN 0.144 nan 8.270 nan 0.000 0.428 293 Y N 0.967 121.320 120.300 0.088 0.000 2.220 293 Y HA 0.032 4.582 4.550 0.001 0.000 0.291 293 Y C 0.672 176.468 175.900 -0.172 0.000 1.129 293 Y CA 0.451 58.492 58.100 -0.099 0.000 1.161 293 Y CB -0.169 38.180 38.460 -0.185 0.000 0.997 293 Y HN 0.384 nan 8.280 nan 0.000 0.522 294 F N 1.948 122.129 119.950 0.384 0.000 2.351 294 F HA 0.340 4.867 4.527 0.000 0.000 0.362 294 F C 0.181 176.158 175.800 0.295 0.000 1.131 294 F CA -1.040 57.106 58.000 0.245 0.000 1.187 294 F CB -0.080 38.829 39.000 -0.151 0.000 1.434 294 F HN -0.079 nan 8.300 nan 0.000 0.553 295 Q N 2.153 122.242 119.800 0.481 0.000 2.235 295 Q HA 0.214 4.554 4.340 0.001 0.000 0.250 295 Q C 0.249 176.503 176.000 0.424 0.000 0.909 295 Q CA -0.594 55.453 55.803 0.406 0.000 0.910 295 Q CB 1.016 29.977 28.738 0.372 0.000 1.223 295 Q HN 0.565 nan 8.270 nan 0.000 0.432 296 N N 3.177 122.074 118.700 0.328 0.000 2.950 296 N HA -0.003 4.738 4.740 0.001 0.000 0.313 296 N C -1.220 174.399 175.510 0.182 0.000 1.213 296 N CA 0.088 53.274 53.050 0.228 0.000 1.184 296 N CB -0.382 38.211 38.487 0.176 0.000 1.454 296 N HN 0.439 nan 8.380 nan 0.000 0.532 297 Y N -1.003 119.275 120.300 -0.036 0.000 2.441 297 Y HA 0.376 4.926 4.550 0.001 0.000 0.334 297 Y C -0.569 175.218 175.900 -0.189 0.000 1.061 297 Y CA -1.421 56.626 58.100 -0.088 0.000 1.032 297 Y CB 0.632 39.061 38.460 -0.051 0.000 1.266 297 Y HN 0.174 nan 8.280 nan 0.000 0.441 298 S N 3.827 119.468 115.700 -0.098 0.000 2.632 298 S HA 0.622 5.092 4.470 0.001 0.000 0.267 298 S C -1.053 173.492 174.600 -0.093 0.000 1.276 298 S CA -0.235 57.838 58.200 -0.211 0.000 0.998 298 S CB 1.663 64.803 63.200 -0.100 0.000 0.953 298 S HN 0.879 nan 8.310 nan 0.000 0.547 303 I N 2.558 123.217 120.570 0.149 0.000 2.339 303 I HA 0.356 4.526 4.170 0.001 0.000 0.290 303 I C -0.026 176.239 176.117 0.247 0.000 0.994 303 I CA -0.741 60.629 61.300 0.116 0.000 1.191 303 I CB 1.801 39.792 38.000 -0.015 0.000 1.343 303 I HN 0.615 nan 8.210 nan 0.000 0.458 304 Q N 5.012 124.903 119.800 0.152 0.000 2.269 304 Q HA 0.070 4.410 4.340 0.001 0.000 0.300 304 Q C -0.699 175.467 176.000 0.277 0.000 1.070 304 Q CA 0.947 56.878 55.803 0.213 0.000 0.957 304 Q CB 0.733 29.596 28.738 0.209 0.000 1.131 304 Q HN 0.526 nan 8.270 nan 0.000 0.377 305 D N 0.163 120.774 120.400 0.351 0.000 2.738 305 D HA 0.082 4.722 4.640 0.001 0.000 0.308 305 D C -0.225 176.219 176.300 0.239 0.000 1.311 305 D CA -0.527 53.679 54.000 0.343 0.000 0.799 305 D CB 0.758 41.758 40.800 0.334 0.000 1.332 305 D HN 0.191 nan 8.370 nan 0.000 0.441 306 D N -0.690 119.784 120.400 0.122 0.000 2.271 306 D HA -0.195 4.445 4.640 0.001 0.000 0.207 306 D C 1.610 177.897 176.300 -0.021 0.000 0.983 306 D CA 1.146 55.071 54.000 -0.125 0.000 0.878 306 D CB -0.157 40.432 40.800 -0.350 0.000 0.920 306 D HN 0.494 nan 8.370 nan 0.000 0.479 307 H N 0.299 119.290 119.070 -0.133 0.000 2.457 307 H HA -0.042 4.515 4.556 0.001 0.000 0.294 307 H C 2.138 177.485 175.328 0.032 0.000 1.064 307 H CA 0.209 56.217 56.048 -0.066 0.000 1.330 307 H CB -0.557 29.060 29.762 -0.241 0.000 1.395 307 H HN 0.084 nan 8.280 nan 0.000 0.541 308 I N 2.081 122.310 120.570 -0.569 0.000 2.113 308 I HA -0.189 3.982 4.170 0.001 0.000 0.242 308 I C -0.429 175.553 176.117 -0.225 0.000 1.064 308 I CA 1.317 62.349 61.300 -0.448 0.000 1.320 308 I CB -2.111 35.709 38.000 -0.300 0.000 1.028 308 I HN 0.267 nan 8.210 nan 0.000 0.406 309 P HA -0.147 nan 4.420 nan 0.000 0.221 309 P C 1.648 178.703 177.300 -0.409 0.000 1.145 309 P CA 1.495 64.397 63.100 -0.329 0.000 0.795 309 P CB -0.068 31.360 31.700 -0.454 0.000 0.775 310 F N -1.942 117.914 119.950 -0.156 0.000 2.262 310 F HA 0.073 4.600 4.527 0.001 0.000 0.292 310 F C 2.151 177.876 175.800 -0.124 0.000 1.081 310 F CA 0.306 58.241 58.000 -0.108 0.000 1.355 310 F CB -1.312 37.654 39.000 -0.057 0.000 1.069 310 F HN -0.221 nan 8.300 nan 0.000 0.506 311 L N 1.645 122.873 121.223 0.008 0.000 2.012 311 L HA -0.204 4.137 4.340 0.001 0.000 0.210 311 L C 2.652 179.464 176.870 -0.097 0.000 1.073 311 L CA 1.843 56.617 54.840 -0.111 0.000 0.748 311 L CB -0.647 41.270 42.059 -0.237 0.000 0.891 311 L HN 0.185 nan 8.230 nan 0.000 0.431 312 R N -0.707 119.727 120.500 -0.110 0.000 2.285 312 R HA -0.095 4.246 4.340 0.001 0.000 0.213 312 R C 1.552 177.806 176.300 -0.077 0.000 1.068 312 R CA 1.140 57.186 56.100 -0.090 0.000 1.004 312 R CB -0.477 29.762 30.300 -0.102 0.000 0.873 312 R HN 0.367 nan 8.270 nan 0.000 0.467 313 R N 0.018 120.472 120.500 -0.077 0.000 2.432 313 R HA 0.160 4.500 4.340 0.001 0.000 0.260 313 R C 0.329 176.626 176.300 -0.005 0.000 0.935 313 R CA 0.409 56.475 56.100 -0.057 0.000 1.080 313 R CB 1.101 31.340 30.300 -0.103 0.000 1.155 313 R HN 0.515 nan 8.270 nan 0.000 0.531 314 G N 0.955 109.750 108.800 -0.007 0.000 2.132 314 G HA2 -0.237 3.724 3.960 0.001 0.000 0.234 314 G HA3 -0.237 3.724 3.960 0.001 0.000 0.234 314 G C 0.103 175.024 174.900 0.035 0.000 0.989 314 G CA -0.125 44.982 45.100 0.012 0.000 0.676 314 G HN 0.125 nan 8.290 nan 0.000 0.522 315 V N 1.538 121.483 119.914 0.052 0.000 2.555 315 V HA 0.367 4.487 4.120 0.001 0.000 0.286 315 V C -1.373 174.730 176.094 0.016 0.000 1.044 315 V CA -1.159 61.184 62.300 0.073 0.000 1.026 315 V CB 1.321 33.228 31.823 0.140 0.000 0.981 315 V HN 0.140 nan 8.190 nan 0.000 0.480 316 P HA 0.224 nan 4.420 nan 0.000 0.271 316 P C -0.824 176.480 177.300 0.008 0.000 1.220 316 P CA 0.075 63.196 63.100 0.034 0.000 0.768 316 P CB 0.703 32.473 31.700 0.117 0.000 0.848 317 V N 4.872 124.758 119.914 -0.046 0.000 2.555 317 V HA 0.349 4.469 4.120 0.001 0.000 0.302 317 V C -0.268 175.969 176.094 0.238 0.000 1.038 317 V CA -0.608 61.694 62.300 0.003 0.000 0.887 317 V CB 1.973 33.727 31.823 -0.115 0.000 0.991 317 V HN 0.305 nan 8.190 nan 0.000 0.434 318 L N 4.298 125.643 121.223 0.202 0.000 2.356 318 L HA 0.433 4.773 4.340 0.001 0.000 0.264 318 L C -0.109 176.909 176.870 0.247 0.000 1.029 318 L CA -0.041 54.965 54.840 0.277 0.000 0.897 318 L CB 0.433 42.560 42.059 0.115 0.000 1.256 318 L HN 0.728 nan 8.230 nan 0.000 0.444 319 H N 5.615 124.817 119.070 0.220 0.000 3.109 319 H HA 0.272 4.828 4.556 0.001 0.000 0.266 319 H C -0.348 175.061 175.328 0.136 0.000 1.334 319 H CA -0.553 55.496 56.048 0.002 0.000 1.456 319 H CB 0.491 30.036 29.762 -0.362 0.000 1.587 319 H HN 0.527 nan 8.280 nan 0.000 0.500 320 L N 8.051 129.402 121.223 0.215 0.000 2.391 320 L HA 0.213 4.553 4.340 0.001 0.000 0.249 320 L C -0.108 176.903 176.870 0.234 0.000 1.308 320 L CA 0.167 55.081 54.840 0.123 0.000 1.209 320 L CB -0.470 41.500 42.059 -0.149 0.000 1.401 320 L HN 0.568 nan 8.230 nan 0.000 0.416 321 I N 2.503 123.196 120.570 0.206 0.000 2.509 321 I HA 0.561 4.731 4.170 0.001 0.000 0.293 321 I C -2.518 173.723 176.117 0.206 0.000 1.020 321 I CA -2.260 59.075 61.300 0.058 0.000 1.088 321 I CB 3.249 40.959 38.000 -0.484 0.000 1.267 321 I HN 0.120 nan 8.210 nan 0.000 0.430 322 P HA 0.275 nan 4.420 nan 0.000 0.279 322 P C -1.632 175.668 177.300 -0.001 0.000 1.252 322 P CA -0.524 62.439 63.100 -0.229 0.000 0.811 322 P CB 1.203 32.649 31.700 -0.424 0.000 1.035 323 S N 1.275 116.946 115.700 -0.050 0.000 2.736 323 S HA 0.517 4.987 4.470 0.001 0.000 0.285 323 S C -2.742 171.864 174.600 0.010 0.000 1.163 323 S CA -1.680 56.519 58.200 -0.000 0.000 1.025 323 S CB 0.551 63.758 63.200 0.012 0.000 1.030 323 S HN 0.229 nan 8.310 nan 0.000 0.486 324 P HA 0.280 nan 4.420 nan 0.000 0.273 324 P C -0.307 177.016 177.300 0.039 0.000 1.250 324 P CA -0.471 62.590 63.100 -0.066 0.000 0.793 324 P CB 0.315 31.974 31.700 -0.068 0.000 1.011 325 F N -0.026 119.801 119.950 -0.206 0.000 2.485 325 F HA 0.232 4.760 4.527 0.000 0.000 0.327 325 F C -1.366 174.377 175.800 -0.095 0.000 1.203 325 F CA -2.121 55.739 58.000 -0.233 0.000 1.295 325 F CB -1.868 36.839 39.000 -0.489 0.000 1.191 325 F HN 0.178 nan 8.300 nan 0.000 0.588 326 P HA 0.084 nan 4.420 nan 0.000 0.269 326 P C 0.432 177.846 177.300 0.190 0.000 1.209 326 P CA 0.048 63.228 63.100 0.133 0.000 0.776 326 P CB 0.516 32.294 31.700 0.129 0.000 0.876 327 E N 0.933 121.215 120.200 0.137 0.000 2.130 327 E HA -0.177 4.173 4.350 0.001 0.000 0.196 327 E C 1.392 178.096 176.600 0.174 0.000 0.998 327 E CA 1.500 57.982 56.400 0.136 0.000 0.806 327 E CB -0.257 29.498 29.700 0.092 0.000 0.738 327 E HN 0.367 nan 8.360 nan 0.000 0.459 328 V N -1.857 118.162 119.914 0.176 0.000 3.573 328 V HA 0.001 4.121 4.120 0.001 0.000 0.270 328 V C 0.439 176.681 176.094 0.247 0.000 1.221 328 V CA -0.356 62.049 62.300 0.175 0.000 1.163 328 V CB -1.294 30.611 31.823 0.137 0.000 0.847 328 V HN 0.251 nan 8.190 nan 0.000 0.468 329 W N 2.975 124.344 121.300 0.114 0.000 2.513 329 W HA 0.063 4.723 4.660 0.000 0.000 0.339 329 W C 1.063 177.713 176.519 0.217 0.000 1.257 329 W CA 1.100 58.521 57.345 0.127 0.000 1.280 329 W CB -1.054 28.437 29.460 0.051 0.000 1.214 329 W HN 0.611 nan 8.180 nan 0.000 0.567 330 H N 2.507 121.310 119.070 -0.444 0.000 2.713 330 H HA -0.227 4.330 4.556 0.000 0.000 0.311 330 H C 0.384 175.474 175.328 -0.396 0.000 1.175 330 H CA 0.809 56.524 56.048 -0.556 0.000 1.143 330 H CB -1.560 27.558 29.762 -1.074 0.000 1.434 330 H HN 0.465 nan 8.280 nan 0.000 0.418 331 T N -3.691 110.861 114.554 -0.003 0.000 2.901 331 T HA 0.424 4.774 4.350 0.001 0.000 0.293 331 T C 1.170 175.929 174.700 0.098 0.000 1.084 331 T CA -1.197 60.825 62.100 -0.131 0.000 1.008 331 T CB 1.672 70.497 68.868 -0.071 0.000 1.170 331 T HN 0.000 nan 8.240 nan 0.000 0.509 332 M N 0.860 120.479 119.600 0.032 0.000 2.539 332 M HA 0.008 4.488 4.480 0.001 0.000 0.261 332 M C 0.593 176.970 176.300 0.127 0.000 1.069 332 M CA 0.881 56.282 55.300 0.168 0.000 1.081 332 M CB -1.142 31.600 32.600 0.236 0.000 1.412 332 M HN 0.642 nan 8.290 nan 0.000 0.482 333 D N 0.168 120.633 120.400 0.108 0.000 2.328 333 D HA -0.034 4.606 4.640 0.001 0.000 0.226 333 D C 0.232 176.578 176.300 0.076 0.000 1.066 333 D CA 0.381 54.434 54.000 0.090 0.000 0.861 333 D CB -0.039 40.815 40.800 0.091 0.000 0.912 333 D HN 0.252 nan 8.370 nan 0.000 0.521 334 D N 1.622 122.068 120.400 0.075 0.000 2.631 334 D HA 0.018 4.659 4.640 0.001 0.000 0.227 334 D C -0.186 176.068 176.300 -0.077 0.000 1.146 334 D CA -0.341 53.680 54.000 0.036 0.000 1.009 334 D CB -0.487 40.371 40.800 0.096 0.000 1.057 334 D HN 0.075 nan 8.370 nan 0.000 0.509 335 N N -0.617 118.069 118.700 -0.025 0.000 2.890 335 N HA 0.168 4.908 4.740 0.001 0.000 0.317 335 N C 0.913 176.426 175.510 0.005 0.000 1.355 335 N CA -0.787 52.241 53.050 -0.037 0.000 0.803 335 N CB 0.555 39.039 38.487 -0.006 0.000 1.465 335 N HN 0.001 nan 8.380 nan 0.000 0.591 336 E N -0.283 119.929 120.200 0.019 0.000 2.085 336 E HA -0.299 4.051 4.350 0.001 0.000 0.194 336 E C 1.201 177.902 176.600 0.169 0.000 0.994 336 E CA 1.334 57.791 56.400 0.095 0.000 0.801 336 E CB -0.034 29.737 29.700 0.119 0.000 0.743 336 E HN 0.744 nan 8.360 nan 0.000 0.453 337 E N 0.063 120.332 120.200 0.115 0.000 2.160 337 E HA -0.197 4.153 4.350 0.001 0.000 0.195 337 E C 1.337 177.999 176.600 0.103 0.000 0.991 337 E CA 1.291 57.754 56.400 0.105 0.000 0.810 337 E CB 0.045 29.786 29.700 0.070 0.000 0.742 337 E HN 0.226 nan 8.360 nan 0.000 0.466 338 N N 0.149 118.907 118.700 0.096 0.000 2.398 338 N HA 0.061 4.802 4.740 0.001 0.000 0.188 338 N C -0.101 175.474 175.510 0.108 0.000 1.122 338 N CA 0.221 53.326 53.050 0.090 0.000 0.866 338 N CB 0.280 38.813 38.487 0.077 0.000 0.970 338 N HN 0.193 nan 8.380 nan 0.000 0.462 339 L N 0.266 121.581 121.223 0.154 0.000 2.439 339 L HA 0.204 4.544 4.340 0.001 0.000 0.261 339 L C 0.187 177.189 176.870 0.219 0.000 1.153 339 L CA -0.390 54.567 54.840 0.195 0.000 0.808 339 L CB 0.575 42.800 42.059 0.276 0.000 1.126 339 L HN -0.127 nan 8.230 nan 0.000 0.460 340 D N -0.084 120.439 120.400 0.205 0.000 2.453 340 D HA 0.091 4.731 4.640 0.001 0.000 0.238 340 D C 0.696 177.117 176.300 0.202 0.000 1.088 340 D CA -0.320 53.777 54.000 0.161 0.000 0.854 340 D CB 1.230 42.097 40.800 0.113 0.000 1.076 340 D HN 0.553 nan 8.370 nan 0.000 0.533 341 E N 1.909 122.193 120.200 0.139 0.000 2.070 341 E HA -0.229 4.121 4.350 0.001 0.000 0.197 341 E C 1.074 177.753 176.600 0.132 0.000 1.004 341 E CA 1.313 57.779 56.400 0.110 0.000 0.805 341 E CB 0.273 29.863 29.700 -0.182 0.000 0.744 341 E HN 0.398 nan 8.360 nan 0.000 0.451 342 S N -0.312 115.447 115.700 0.098 0.000 2.356 342 S HA -0.141 4.330 4.470 0.001 0.000 0.223 342 S C 2.010 176.710 174.600 0.167 0.000 1.032 342 S CA 1.601 59.874 58.200 0.121 0.000 1.005 342 S CB -0.439 62.831 63.200 0.116 0.000 0.867 342 S HN 0.407 nan 8.310 nan 0.000 0.449 343 T N 2.699 117.354 114.554 0.168 0.000 2.665 343 T HA -0.072 4.278 4.350 0.001 0.000 0.268 343 T C 1.736 176.479 174.700 0.073 0.000 1.035 343 T CA 1.401 63.581 62.100 0.133 0.000 1.151 343 T CB -0.496 68.398 68.868 0.045 0.000 0.862 343 T HN 0.319 nan 8.240 nan 0.000 0.438 344 I N 1.113 121.750 120.570 0.111 0.000 2.226 344 I HA -0.177 3.994 4.170 0.001 0.000 0.245 344 I C 2.516 178.708 176.117 0.125 0.000 1.100 344 I CA 1.457 62.825 61.300 0.113 0.000 1.374 344 I CB -0.391 37.716 38.000 0.179 0.000 1.057 344 I HN 0.208 nan 8.210 nan 0.000 0.413 345 D N 0.983 121.473 120.400 0.150 0.000 2.117 345 D HA -0.190 4.451 4.640 0.001 0.000 0.197 345 D C 1.918 178.294 176.300 0.127 0.000 0.987 345 D CA 1.409 55.489 54.000 0.134 0.000 0.829 345 D CB -0.030 40.844 40.800 0.123 0.000 0.961 345 D HN 0.169 nan 8.370 nan 0.000 0.460 346 N N -0.110 118.683 118.700 0.156 0.000 2.084 346 N HA -0.093 4.647 4.740 0.001 0.000 0.190 346 N C 2.012 177.630 175.510 0.181 0.000 1.030 346 N CA 0.647 53.811 53.050 0.190 0.000 0.849 346 N CB -0.400 38.293 38.487 0.342 0.000 1.012 346 N HN 0.310 nan 8.380 nan 0.000 0.423 347 L N 0.955 122.261 121.223 0.139 0.000 2.131 347 L HA -0.106 4.234 4.340 0.001 0.000 0.210 347 L C 1.811 178.735 176.870 0.091 0.000 1.092 347 L CA 0.734 55.639 54.840 0.108 0.000 0.759 347 L CB -0.413 41.657 42.059 0.019 0.000 0.903 347 L HN 0.118 nan 8.230 nan 0.000 0.435 348 N N 0.477 119.228 118.700 0.085 0.000 2.104 348 N HA -0.172 4.569 4.740 0.001 0.000 0.190 348 N C 1.775 177.336 175.510 0.084 0.000 1.024 348 N CA 1.297 54.393 53.050 0.076 0.000 0.853 348 N CB -0.068 38.468 38.487 0.081 0.000 1.008 348 N HN 0.369 nan 8.380 nan 0.000 0.424 349 K N 0.527 120.983 120.400 0.094 0.000 2.001 349 K HA 0.040 4.360 4.320 0.001 0.000 0.208 349 K C 2.172 178.833 176.600 0.102 0.000 1.048 349 K CA 0.767 57.109 56.287 0.091 0.000 0.932 349 K CB -0.164 32.386 32.500 0.084 0.000 0.715 349 K HN 0.093 nan 8.250 nan 0.000 0.437 350 I N 1.141 121.784 120.570 0.121 0.000 2.118 350 I HA -0.319 3.851 4.170 0.001 0.000 0.241 350 I C 2.400 178.590 176.117 0.121 0.000 1.070 350 I CA 0.944 62.322 61.300 0.131 0.000 1.327 350 I CB -0.295 37.821 38.000 0.194 0.000 1.034 350 I HN 0.138 nan 8.210 nan 0.000 0.405 351 L N 0.594 121.871 121.223 0.090 0.000 2.012 351 L HA -0.267 4.073 4.340 0.001 0.000 0.210 351 L C 2.510 179.464 176.870 0.139 0.000 1.073 351 L CA 1.897 56.779 54.840 0.071 0.000 0.748 351 L CB -0.689 41.379 42.059 0.015 0.000 0.891 351 L HN 0.244 nan 8.230 nan 0.000 0.431 352 Q N -1.355 118.513 119.800 0.114 0.000 2.124 352 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 352 Q C 2.183 178.260 176.000 0.127 0.000 0.977 352 Q CA 1.759 57.631 55.803 0.114 0.000 0.850 352 Q CB -0.204 28.589 28.738 0.092 0.000 0.901 352 Q HN 0.476 nan 8.270 nan 0.000 0.429 353 V N 0.293 120.286 119.914 0.132 0.000 2.358 353 V HA -0.227 3.893 4.120 0.001 0.000 0.246 353 V C 1.838 178.021 176.094 0.148 0.000 1.047 353 V CA 1.636 64.008 62.300 0.120 0.000 1.035 353 V CB -0.549 31.339 31.823 0.108 0.000 0.658 353 V HN 0.338 nan 8.190 nan 0.000 0.452 354 F N 0.574 120.555 119.950 0.052 0.000 2.126 354 F HA -0.208 4.319 4.527 0.000 0.000 0.299 354 F C 2.166 178.018 175.800 0.087 0.000 1.096 354 F CA 1.867 59.908 58.000 0.069 0.000 1.255 354 F CB -0.113 38.892 39.000 0.008 0.000 0.997 354 F HN -0.033 nan 8.300 nan 0.000 0.479 355 V N 0.382 120.457 119.914 0.269 0.000 2.548 355 V HA -0.249 3.871 4.120 0.001 0.000 0.249 355 V C 2.302 178.455 176.094 0.099 0.000 1.055 355 V CA 1.526 63.927 62.300 0.169 0.000 1.065 355 V CB -0.439 31.479 31.823 0.159 0.000 0.681 355 V HN 0.369 nan 8.190 nan 0.000 0.462 356 L N -0.432 120.845 121.223 0.090 0.000 2.072 356 L HA -0.125 4.215 4.340 0.001 0.000 0.205 356 L C 2.596 179.512 176.870 0.078 0.000 1.079 356 L CA 1.499 56.386 54.840 0.079 0.000 0.752 356 L CB -0.479 41.621 42.059 0.068 0.000 0.906 356 L HN 0.383 nan 8.230 nan 0.000 0.436 357 E N -0.754 119.470 120.200 0.040 0.000 2.072 357 E HA -0.262 4.088 4.350 0.001 0.000 0.191 357 E C 2.048 178.721 176.600 0.120 0.000 0.985 357 E CA 1.377 57.795 56.400 0.030 0.000 0.801 357 E CB -0.238 29.452 29.700 -0.018 0.000 0.750 357 E HN 0.444 nan 8.360 nan 0.000 0.452 358 Y N 1.412 121.645 120.300 -0.111 0.000 2.145 358 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 358 Y C 2.009 177.992 175.900 0.137 0.000 1.145 358 Y CA 1.292 59.354 58.100 -0.064 0.000 1.148 358 Y CB 0.057 38.243 38.460 -0.456 0.000 0.981 358 Y HN -0.059 nan 8.280 nan 0.000 0.507 359 L N -0.547 120.837 121.223 0.268 0.000 2.610 359 L HA -0.085 4.255 4.340 0.001 0.000 0.232 359 L C -0.060 176.924 176.870 0.190 0.000 1.149 359 L CA 0.615 55.552 54.840 0.162 0.000 0.872 359 L CB -0.791 41.328 42.059 0.100 0.000 0.992 359 L HN 0.399 nan 8.230 nan 0.000 0.447 360 H N -0.460 118.640 119.070 0.050 0.000 2.748 360 H HA -0.139 4.417 4.556 0.001 0.000 0.322 360 H C -0.048 175.289 175.328 0.015 0.000 1.208 360 H CA -0.267 55.792 56.048 0.019 0.000 1.151 360 H CB -1.444 28.331 29.762 0.021 0.000 1.505 360 H HN 0.307 nan 8.280 nan 0.000 0.429 361 L N 0.000 121.294 121.223 0.119 0.000 2.949 361 L HA 0.000 4.340 4.340 0.001 0.000 0.249 361 L CA 0.000 54.881 54.840 0.068 0.000 0.813 361 L CB 0.000 42.093 42.059 0.056 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502