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 3l2o_1_B DATA FIRST_RESID 55 DATA SEQUENCE AASTLTRLPI DVQLYILSFL SPHDLCQLGS TNHYWNETVR DPILWRYFLL DATA SEQUENCE RDLPSWSSVD WKSLPDLEIL KKPISEVXXX XFFDYMAVYR MCCPYXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIQ NEPRFAMFGP GLEELNTSLV LSLMSSEELC DATA SEQUENCE PTAGLPQRQI DGIGSGVNFQ LNNQHKFNIL ILYSTTRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXRYS VIPQIQKVCE VVDGFIYVAN AEAHKRHEWQ DATA SEQUENCE DEFSHIMAMT DPAFGSSGRP LLVLSCISQG DVKRMPCFYL AHELHLNLLN DATA SEQUENCE HPWLVQDTEA ETLTGFLNGI EWILEEVES 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.533 177.584 -0.085 0.000 1.274 55 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 55 A CB 0.000 18.888 19.000 -0.186 0.000 0.831 56 A N 0.381 123.162 122.820 -0.065 0.000 2.159 56 A HA 0.064 4.384 4.320 0.000 0.000 0.222 56 A C 1.471 179.039 177.584 -0.026 0.000 1.163 56 A CA 2.008 54.021 52.037 -0.040 0.000 0.664 56 A CB -0.194 18.787 19.000 -0.033 0.000 0.803 56 A HN 1.608 nan 8.150 nan 0.000 0.470 57 S N -1.199 114.485 115.700 -0.026 0.000 2.475 57 S HA 0.318 4.788 4.470 0.000 0.000 0.281 57 S C 1.364 175.973 174.600 0.014 0.000 1.198 57 S CA 0.310 58.517 58.200 0.012 0.000 1.063 57 S CB 0.832 64.070 63.200 0.062 0.000 0.972 57 S HN 0.527 nan 8.310 nan 0.000 0.486 58 T N 4.676 119.241 114.554 0.018 0.000 2.721 58 T HA -0.176 4.174 4.350 0.000 0.000 0.268 58 T C 1.636 176.363 174.700 0.045 0.000 1.038 58 T CA 1.947 64.058 62.100 0.018 0.000 1.145 58 T CB -0.395 68.481 68.868 0.013 0.000 0.858 58 T HN 0.537 nan 8.240 nan 0.000 0.459 59 L N 0.647 121.920 121.223 0.084 0.000 2.240 59 L HA 0.181 4.521 4.340 0.000 0.000 0.211 59 L C 2.455 179.494 176.870 0.282 0.000 1.106 59 L CA 1.832 56.770 54.840 0.163 0.000 0.793 59 L CB -0.839 41.307 42.059 0.146 0.000 0.927 59 L HN 0.253 nan 8.230 nan 0.000 0.446 60 T N -0.974 113.689 114.554 0.181 0.000 2.978 60 T HA -0.024 4.326 4.350 0.000 0.000 0.262 60 T C 1.928 176.518 174.700 -0.182 0.000 1.063 60 T CA 0.677 62.760 62.100 -0.029 0.000 1.140 60 T CB -0.081 68.681 68.868 -0.177 0.000 0.886 60 T HN 0.297 nan 8.240 nan 0.000 0.470 61 R N 0.409 120.860 120.500 -0.081 0.000 2.189 61 R HA 0.058 4.398 4.340 0.000 0.000 0.223 61 R C -0.004 176.273 176.300 -0.038 0.000 1.092 61 R CA 0.277 56.328 56.100 -0.081 0.000 0.989 61 R CB -0.579 29.692 30.300 -0.048 0.000 0.876 61 R HN 0.296 nan 8.270 nan 0.000 0.457 62 L N 1.291 122.521 121.223 0.012 0.000 2.482 62 L HA 0.082 4.422 4.340 0.000 0.000 0.273 62 L C -2.016 174.876 176.870 0.036 0.000 1.228 62 L CA -1.379 53.482 54.840 0.035 0.000 0.827 62 L CB -0.590 41.513 42.059 0.074 0.000 1.099 62 L HN -0.198 nan 8.230 nan 0.000 0.494 63 P HA 0.005 nan 4.420 nan 0.000 0.267 63 P C 0.801 178.141 177.300 0.065 0.000 1.200 63 P CA -0.208 62.913 63.100 0.036 0.000 0.772 63 P CB 0.510 32.222 31.700 0.020 0.000 0.855 64 I N 3.357 123.967 120.570 0.066 0.000 2.208 64 I HA -0.268 3.902 4.170 0.000 0.000 0.245 64 I C 1.729 177.877 176.117 0.051 0.000 1.097 64 I CA 1.771 63.113 61.300 0.071 0.000 1.363 64 I CB -0.778 37.246 38.000 0.039 0.000 1.051 64 I HN 0.460 nan 8.210 nan 0.000 0.413 65 D N -0.076 120.344 120.400 0.033 0.000 2.106 65 D HA -0.212 4.428 4.640 0.000 0.000 0.191 65 D C 2.089 178.434 176.300 0.075 0.000 0.997 65 D CA 2.001 56.020 54.000 0.032 0.000 0.834 65 D CB -1.106 39.707 40.800 0.022 0.000 0.956 65 D HN 0.322 nan 8.370 nan 0.000 0.448 66 V N 1.099 121.055 119.914 0.069 0.000 2.427 66 V HA -0.236 3.884 4.120 0.000 0.000 0.248 66 V C 2.784 178.965 176.094 0.145 0.000 1.051 66 V CA 1.710 64.058 62.300 0.080 0.000 1.048 66 V CB -0.612 31.227 31.823 0.026 0.000 0.666 66 V HN 0.207 nan 8.190 nan 0.000 0.456 67 Q N -0.533 119.363 119.800 0.159 0.000 2.079 67 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 67 Q C 2.286 178.415 176.000 0.214 0.000 0.974 67 Q CA 1.438 57.389 55.803 0.246 0.000 0.840 67 Q CB -0.193 28.734 28.738 0.314 0.000 0.898 67 Q HN 0.535 nan 8.270 nan 0.000 0.430 68 L N -0.827 120.466 121.223 0.117 0.000 2.141 68 L HA -0.185 4.155 4.340 0.000 0.000 0.209 68 L C 2.238 179.092 176.870 -0.028 0.000 1.094 68 L CA 0.896 55.740 54.840 0.007 0.000 0.763 68 L CB -0.404 41.600 42.059 -0.091 0.000 0.908 68 L HN 0.231 nan 8.230 nan 0.000 0.437 69 Y N 0.808 121.066 120.300 -0.071 0.000 2.128 69 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 69 Y C 2.411 178.369 175.900 0.097 0.000 1.154 69 Y CA 1.591 59.656 58.100 -0.059 0.000 1.149 69 Y CB -0.149 38.310 38.460 -0.003 0.000 0.976 69 Y HN 0.018 nan 8.280 nan 0.000 0.505 70 I N -0.427 120.360 120.570 0.362 0.000 2.163 70 I HA -0.363 3.807 4.170 0.000 0.000 0.243 70 I C 2.181 178.469 176.117 0.285 0.000 1.085 70 I CA 1.410 62.908 61.300 0.330 0.000 1.347 70 I CB -0.556 37.559 38.000 0.193 0.000 1.044 70 I HN 0.217 nan 8.210 nan 0.000 0.408 71 L N 0.590 121.912 121.223 0.164 0.000 2.265 71 L HA -0.153 4.187 4.340 0.000 0.000 0.215 71 L C 2.712 179.626 176.870 0.073 0.000 1.117 71 L CA 1.355 56.264 54.840 0.114 0.000 0.782 71 L CB -0.810 41.303 42.059 0.089 0.000 0.914 71 L HN 0.401 nan 8.230 nan 0.000 0.441 72 S N -0.288 115.353 115.700 -0.098 0.000 2.442 72 S HA -0.131 4.339 4.470 0.000 0.000 0.236 72 S C 1.512 176.023 174.600 -0.149 0.000 1.007 72 S CA 0.853 58.870 58.200 -0.304 0.000 0.965 72 S CB -0.571 62.106 63.200 -0.871 0.000 0.773 72 S HN 0.381 nan 8.310 nan 0.000 0.504 73 F N 1.442 121.418 119.950 0.043 0.000 2.797 73 F HA 0.471 4.998 4.527 0.000 0.000 0.302 73 F C 0.978 176.808 175.800 0.048 0.000 1.130 73 F CA -0.353 57.681 58.000 0.056 0.000 1.387 73 F CB -0.189 38.837 39.000 0.042 0.000 1.107 73 F HN 0.111 nan 8.300 nan 0.000 0.577 74 L N -0.950 120.391 121.223 0.197 0.000 2.569 74 L HA 0.441 4.781 4.340 0.000 0.000 0.247 74 L C 0.664 177.526 176.870 -0.013 0.000 1.135 74 L CA -0.849 54.053 54.840 0.104 0.000 0.812 74 L CB 0.937 43.057 42.059 0.102 0.000 1.431 74 L HN -0.059 nan 8.230 nan 0.000 0.499 75 S N -1.626 114.059 115.700 -0.025 0.000 2.648 75 S HA 0.485 4.955 4.470 0.000 0.000 0.305 75 S C -2.260 172.322 174.600 -0.031 0.000 1.094 75 S CA -1.381 56.763 58.200 -0.093 0.000 0.983 75 S CB 1.901 65.100 63.200 -0.002 0.000 1.101 75 S HN 0.273 nan 8.310 nan 0.000 0.514 76 P HA -0.196 nan 4.420 nan 0.000 0.216 76 P C 1.361 178.748 177.300 0.145 0.000 1.153 76 P CA 1.490 64.661 63.100 0.118 0.000 0.858 76 P CB -0.242 31.561 31.700 0.171 0.000 0.789 77 H N 0.233 119.338 119.070 0.059 0.000 2.293 77 H HA -0.130 4.426 4.556 0.000 0.000 0.300 77 H C 1.425 176.780 175.328 0.046 0.000 1.082 77 H CA 1.892 57.972 56.048 0.054 0.000 1.308 77 H CB -0.522 29.264 29.762 0.040 0.000 1.375 77 H HN 0.015 nan 8.280 nan 0.000 0.495 78 D N 1.113 121.658 120.400 0.241 0.000 2.137 78 D HA -0.199 4.441 4.640 0.000 0.000 0.189 78 D C 2.674 179.019 176.300 0.075 0.000 0.998 78 D CA 1.164 55.253 54.000 0.149 0.000 0.839 78 D CB -0.709 40.151 40.800 0.100 0.000 0.962 78 D HN 0.348 nan 8.370 nan 0.000 0.446 79 L N 0.578 121.854 121.223 0.089 0.000 2.123 79 L HA -0.294 4.046 4.340 0.000 0.000 0.217 79 L C 2.796 179.721 176.870 0.093 0.000 1.081 79 L CA 1.195 56.103 54.840 0.114 0.000 0.772 79 L CB -0.494 41.678 42.059 0.187 0.000 0.890 79 L HN 0.194 nan 8.230 nan 0.000 0.437 80 C N -1.398 117.926 119.300 0.040 0.000 2.466 80 C HA -0.126 4.334 4.460 0.000 0.000 0.278 80 C C 2.752 177.722 174.990 -0.033 0.000 1.288 80 C CA 0.203 59.216 59.018 -0.009 0.000 1.722 80 C CB -0.587 27.104 27.740 -0.081 0.000 2.017 80 C HN 0.494 nan 8.230 nan 0.000 0.488 81 Q N 0.676 120.443 119.800 -0.056 0.000 2.050 81 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 81 Q C 2.109 178.097 176.000 -0.020 0.000 0.980 81 Q CA 1.242 57.025 55.803 -0.032 0.000 0.840 81 Q CB -0.618 28.119 28.738 -0.001 0.000 0.898 81 Q HN 0.643 nan 8.270 nan 0.000 0.424 82 L N -0.236 120.972 121.223 -0.025 0.000 2.083 82 L HA -0.053 4.287 4.340 0.000 0.000 0.209 82 L C 1.911 178.788 176.870 0.012 0.000 1.083 82 L CA 2.336 57.132 54.840 -0.074 0.000 0.752 82 L CB -1.017 40.972 42.059 -0.117 0.000 0.899 82 L HN 0.258 nan 8.230 nan 0.000 0.433 83 G N -1.588 107.252 108.800 0.067 0.000 2.422 83 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 83 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 83 G C 1.481 176.405 174.900 0.040 0.000 1.146 83 G CA 0.799 45.961 45.100 0.104 0.000 0.769 83 G HN 0.482 nan 8.290 nan 0.000 0.547 84 S N 0.514 116.220 115.700 0.011 0.000 2.595 84 S HA -0.065 4.405 4.470 0.000 0.000 0.235 84 S C 2.432 177.027 174.600 -0.009 0.000 0.974 84 S CA 1.346 59.543 58.200 -0.005 0.000 0.942 84 S CB -0.289 62.908 63.200 -0.006 0.000 0.766 84 S HN 0.722 nan 8.310 nan 0.000 0.536 85 T N -0.138 114.409 114.554 -0.011 0.000 3.085 85 T HA 0.083 4.433 4.350 0.000 0.000 0.263 85 T C 0.612 175.197 174.700 -0.193 0.000 1.127 85 T CA 0.277 62.390 62.100 0.022 0.000 1.103 85 T CB -0.301 68.634 68.868 0.112 0.000 0.921 85 T HN 0.504 nan 8.240 nan 0.000 0.510 86 N N 0.986 119.467 118.700 -0.365 0.000 6.443 86 N HA -0.304 4.436 4.740 0.000 0.000 0.393 86 N C 0.252 175.254 175.510 -0.846 0.000 0.931 86 N CA 0.616 53.422 53.050 -0.407 0.000 1.134 86 N CB -1.107 37.328 38.487 -0.086 0.000 0.877 86 N HN 0.833 nan 8.380 nan 0.000 0.323 87 H N -1.504 117.639 119.070 0.121 0.000 1.452 87 H HA -0.352 4.204 4.556 0.000 0.000 0.090 87 H C 1.012 176.400 175.328 0.100 0.000 1.001 87 H CA 1.721 57.832 56.048 0.105 0.000 1.901 87 H CB -1.566 28.264 29.762 0.113 0.000 2.257 87 H HN 0.743 nan 8.280 nan 0.000 0.961 88 Y N 1.527 121.954 120.300 0.212 0.000 2.040 88 Y HA -0.295 4.255 4.550 0.000 0.000 0.275 88 Y C 3.033 178.836 175.900 -0.162 0.000 1.171 88 Y CA 2.839 60.900 58.100 -0.065 0.000 1.123 88 Y CB -0.866 37.445 38.460 -0.249 0.000 0.963 88 Y HN 0.499 nan 8.280 nan 0.000 0.493 89 W N 0.264 121.779 121.300 0.359 0.000 2.321 89 W HA -0.282 4.378 4.660 0.000 0.000 0.306 89 W C 2.632 179.148 176.519 -0.006 0.000 1.217 89 W CA 1.292 58.722 57.345 0.142 0.000 1.257 89 W CB -0.797 28.737 29.460 0.124 0.000 1.145 89 W HN 0.153 nan 8.180 nan 0.000 0.509 90 N N 0.606 119.375 118.700 0.116 0.000 2.043 90 N HA -0.206 4.534 4.740 0.000 0.000 0.193 90 N C 1.612 177.146 175.510 0.041 0.000 1.037 90 N CA 1.968 55.056 53.050 0.064 0.000 0.851 90 N CB -0.518 37.973 38.487 0.005 0.000 1.027 90 N HN 0.078 nan 8.380 nan 0.000 0.422 91 E N -0.293 119.893 120.200 -0.023 0.000 2.033 91 E HA -0.181 4.169 4.350 0.000 0.000 0.199 91 E C 2.040 178.585 176.600 -0.092 0.000 1.011 91 E CA 2.110 58.468 56.400 -0.070 0.000 0.815 91 E CB -1.074 28.546 29.700 -0.134 0.000 0.755 91 E HN 0.718 nan 8.360 nan 0.000 0.451 92 T N -0.604 113.813 114.554 -0.229 0.000 2.867 92 T HA -0.072 4.278 4.350 0.000 0.000 0.268 92 T C 2.168 176.900 174.700 0.053 0.000 1.057 92 T CA 1.107 63.080 62.100 -0.212 0.000 1.136 92 T CB -0.608 67.942 68.868 -0.530 0.000 0.874 92 T HN -0.047 nan 8.240 nan 0.000 0.466 93 V N 2.396 122.420 119.914 0.183 0.000 2.688 93 V HA -0.114 4.006 4.120 0.000 0.000 0.256 93 V C 2.372 178.656 176.094 0.317 0.000 1.084 93 V CA 1.725 64.182 62.300 0.261 0.000 1.103 93 V CB -0.727 31.256 31.823 0.267 0.000 0.688 93 V HN 0.623 nan 8.190 nan 0.000 0.480 94 R N 0.058 120.705 120.500 0.245 0.000 2.426 94 R HA 0.171 4.511 4.340 0.000 0.000 0.263 94 R C 0.315 176.784 176.300 0.283 0.000 0.961 94 R CA -0.261 56.018 56.100 0.299 0.000 1.086 94 R CB -0.244 30.127 30.300 0.118 0.000 1.186 94 R HN 0.385 nan 8.270 nan 0.000 0.537 95 D N 2.893 123.419 120.400 0.210 0.000 2.487 95 D HA -0.002 4.638 4.640 0.000 0.000 0.243 95 D C -1.261 175.128 176.300 0.149 0.000 1.154 95 D CA -1.593 52.462 54.000 0.092 0.000 0.876 95 D CB 1.353 42.138 40.800 -0.026 0.000 1.161 95 D HN -0.048 nan 8.370 nan 0.000 0.478 96 P HA -0.199 nan 4.420 nan 0.000 0.218 96 P C 1.781 178.919 177.300 -0.271 0.000 1.154 96 P CA 1.164 64.214 63.100 -0.084 0.000 0.872 96 P CB 0.207 31.680 31.700 -0.377 0.000 0.790 97 I N -1.627 118.773 120.570 -0.283 0.000 2.286 97 I HA -0.211 3.960 4.170 0.000 0.000 0.248 97 I C 2.400 178.297 176.117 -0.367 0.000 1.115 97 I CA 0.905 61.994 61.300 -0.352 0.000 1.392 97 I CB -0.627 37.215 38.000 -0.262 0.000 1.065 97 I HN -0.074 nan 8.210 nan 0.000 0.418 98 L N 0.170 121.179 121.223 -0.357 0.000 2.083 98 L HA -0.144 4.196 4.340 0.000 0.000 0.209 98 L C 2.002 178.314 176.870 -0.929 0.000 1.083 98 L CA 1.865 56.296 54.840 -0.682 0.000 0.752 98 L CB -0.656 40.999 42.059 -0.674 0.000 0.899 98 L HN 0.195 nan 8.230 nan 0.000 0.433 99 W N -0.248 120.866 121.300 -0.310 0.000 2.436 99 W HA -0.030 4.630 4.660 0.000 0.000 0.284 99 W C 2.833 179.288 176.519 -0.107 0.000 1.225 99 W CA 1.195 58.492 57.345 -0.079 0.000 1.271 99 W CB -0.243 29.269 29.460 0.088 0.000 1.114 99 W HN 0.079 nan 8.180 nan 0.000 0.559 100 R N -0.058 120.273 120.500 -0.282 0.000 2.080 100 R HA -0.283 4.057 4.340 0.000 0.000 0.236 100 R C 2.271 178.468 176.300 -0.173 0.000 1.137 100 R CA 2.090 57.923 56.100 -0.446 0.000 0.943 100 R CB -1.201 28.601 30.300 -0.830 0.000 0.846 100 R HN 0.294 nan 8.270 nan 0.000 0.431 101 Y N 0.299 120.376 120.300 -0.372 0.000 2.151 101 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 101 Y C 1.600 177.410 175.900 -0.150 0.000 1.166 101 Y CA 1.873 59.775 58.100 -0.330 0.000 1.163 101 Y CB -0.356 37.801 38.460 -0.505 0.000 0.974 101 Y HN 0.053 nan 8.280 nan 0.000 0.511 102 F N -0.476 119.379 119.950 -0.158 0.000 2.146 102 F HA -0.197 4.331 4.527 0.000 0.000 0.298 102 F C 2.335 178.211 175.800 0.126 0.000 1.096 102 F CA 0.797 58.708 58.000 -0.148 0.000 1.275 102 F CB -1.237 37.611 39.000 -0.253 0.000 1.008 102 F HN 0.188 nan 8.300 nan 0.000 0.480 103 L N -0.111 121.393 121.223 0.468 0.000 2.056 103 L HA -0.149 4.191 4.340 0.000 0.000 0.207 103 L C 2.137 179.049 176.870 0.071 0.000 1.078 103 L CA 1.640 56.733 54.840 0.420 0.000 0.749 103 L CB -1.114 41.227 42.059 0.471 0.000 0.901 103 L HN 0.073 nan 8.230 nan 0.000 0.433 104 L N -0.155 121.049 121.223 -0.032 0.000 2.056 104 L HA -0.121 4.219 4.340 0.000 0.000 0.207 104 L C 1.842 178.576 176.870 -0.228 0.000 1.078 104 L CA 0.858 55.624 54.840 -0.123 0.000 0.749 104 L CB -0.769 41.209 42.059 -0.135 0.000 0.901 104 L HN 0.343 nan 8.230 nan 0.000 0.433 105 R N 0.137 120.435 120.500 -0.336 0.000 2.707 105 R HA -0.041 4.299 4.340 0.000 0.000 0.270 105 R C 0.534 176.621 176.300 -0.355 0.000 1.083 105 R CA 0.265 56.140 56.100 -0.376 0.000 1.182 105 R CB 0.566 30.539 30.300 -0.545 0.000 1.084 105 R HN 0.197 nan 8.270 nan 0.000 0.528 106 D N -0.062 120.088 120.400 -0.417 0.000 2.673 106 D HA -0.273 4.367 4.640 0.000 0.000 0.186 106 D C 0.986 176.399 176.300 -1.479 0.000 1.079 106 D CA 1.564 55.129 54.000 -0.726 0.000 1.050 106 D CB -0.752 39.689 40.800 -0.599 0.000 1.118 106 D HN 0.418 nan 8.370 nan 0.000 0.426 107 L N 0.392 121.041 121.223 -0.957 0.000 2.027 107 L HA 0.042 4.382 4.340 0.000 0.000 0.206 107 L C -1.061 175.555 176.870 -0.422 0.000 1.074 107 L CA 1.979 56.412 54.840 -0.679 0.000 0.745 107 L CB -1.117 40.830 42.059 -0.186 0.000 0.898 107 L HN -0.031 nan 8.230 nan 0.000 0.433 108 P HA 0.028 nan 4.420 nan 0.000 0.252 108 P C 0.627 177.795 177.300 -0.219 0.000 1.265 108 P CA 0.907 63.886 63.100 -0.203 0.000 0.775 108 P CB -0.174 31.428 31.700 -0.163 0.000 1.128 109 S N -3.941 111.526 115.700 -0.388 0.000 2.559 109 S HA 0.124 4.594 4.470 0.000 0.000 0.226 109 S C 0.141 174.685 174.600 -0.094 0.000 1.000 109 S CA -0.566 57.477 58.200 -0.261 0.000 0.948 109 S CB -0.148 62.860 63.200 -0.319 0.000 0.870 109 S HN -0.036 nan 8.310 nan 0.000 0.497 110 W N 2.755 124.050 121.300 -0.008 0.000 2.469 110 W HA 0.524 5.184 4.660 0.000 0.000 0.320 110 W C 0.601 177.119 176.519 -0.000 0.000 1.086 110 W CA -1.189 56.152 57.345 -0.006 0.000 1.211 110 W CB 1.205 30.631 29.460 -0.056 0.000 1.298 110 W HN 0.330 nan 8.180 nan 0.000 0.525 111 S N 0.063 115.909 115.700 0.244 0.000 2.568 111 S HA 0.297 4.768 4.470 0.000 0.000 0.232 111 S C 0.175 174.837 174.600 0.103 0.000 0.975 111 S CA -0.352 57.931 58.200 0.139 0.000 0.949 111 S CB 0.084 63.351 63.200 0.111 0.000 0.829 111 S HN 0.212 nan 8.310 nan 0.000 0.479 112 S N 0.896 116.656 115.700 0.100 0.000 2.546 112 S HA 0.759 5.229 4.470 0.000 0.000 0.274 112 S C -1.083 173.537 174.600 0.032 0.000 1.121 112 S CA -0.783 57.447 58.200 0.050 0.000 0.887 112 S CB 2.179 65.390 63.200 0.017 0.000 1.094 112 S HN 0.312 nan 8.310 nan 0.000 0.474 113 V N 1.480 121.413 119.914 0.031 0.000 2.653 113 V HA 0.418 4.538 4.120 0.000 0.000 0.298 113 V C -1.167 174.954 176.094 0.044 0.000 1.097 113 V CA -1.132 61.179 62.300 0.018 0.000 0.908 113 V CB 1.519 33.368 31.823 0.044 0.000 1.024 113 V HN 0.965 nan 8.190 nan 0.000 0.435 114 D N 3.327 123.745 120.400 0.031 0.000 2.432 114 D HA 0.246 4.886 4.640 0.000 0.000 0.258 114 D C 1.249 177.639 176.300 0.151 0.000 1.146 114 D CA -0.798 53.281 54.000 0.132 0.000 1.015 114 D CB 0.802 41.664 40.800 0.102 0.000 1.107 114 D HN 0.598 nan 8.370 nan 0.000 0.529 115 W N 0.075 121.357 121.300 -0.031 0.000 2.338 115 W HA -0.075 4.586 4.660 0.000 0.000 0.304 115 W C 0.982 177.480 176.519 -0.035 0.000 1.212 115 W CA 0.515 57.844 57.345 -0.028 0.000 1.264 115 W CB -1.179 28.267 29.460 -0.023 0.000 1.142 115 W HN 0.236 nan 8.180 nan 0.000 0.512 116 K N 0.866 120.814 120.400 -0.754 0.000 2.515 116 K HA -0.033 4.287 4.320 0.000 0.000 0.196 116 K C 1.061 177.459 176.600 -0.337 0.000 1.038 116 K CA 0.832 56.692 56.287 -0.712 0.000 0.967 116 K CB -0.064 31.887 32.500 -0.916 0.000 0.780 116 K HN 0.144 nan 8.250 nan 0.000 0.483 117 S N -0.033 115.539 115.700 -0.213 0.000 2.733 117 S HA 0.117 4.587 4.470 0.000 0.000 0.247 117 S C -0.221 174.326 174.600 -0.088 0.000 1.043 117 S CA -0.540 57.564 58.200 -0.159 0.000 1.066 117 S CB 0.580 63.671 63.200 -0.181 0.000 1.045 117 S HN 0.102 nan 8.310 nan 0.000 0.586 118 L N 4.714 125.912 121.223 -0.043 0.000 2.433 118 L HA 0.401 4.741 4.340 0.000 0.000 0.284 118 L C -2.680 174.194 176.870 0.006 0.000 1.120 118 L CA -1.950 52.893 54.840 0.005 0.000 0.879 118 L CB -0.393 41.687 42.059 0.035 0.000 1.232 118 L HN -0.116 nan 8.230 nan 0.000 0.454 119 P HA 0.007 nan 4.420 nan 0.000 0.267 119 P C -0.400 176.929 177.300 0.047 0.000 1.201 119 P CA -0.116 63.013 63.100 0.048 0.000 0.775 119 P CB 0.364 32.142 31.700 0.131 0.000 0.854 120 D N 0.669 121.069 120.400 -0.001 0.000 2.303 120 D HA -0.073 4.567 4.640 0.000 0.000 0.233 120 D C 0.559 176.896 176.300 0.062 0.000 1.313 120 D CA 0.253 54.237 54.000 -0.026 0.000 0.883 120 D CB 0.187 40.883 40.800 -0.174 0.000 1.220 120 D HN 0.279 nan 8.370 nan 0.000 0.490 121 L N 1.950 123.203 121.223 0.049 0.000 2.862 121 L HA -0.188 4.152 4.340 0.000 0.000 0.297 121 L C 1.830 178.782 176.870 0.137 0.000 1.190 121 L CA 0.278 55.167 54.840 0.080 0.000 0.902 121 L CB 0.083 42.186 42.059 0.073 0.000 1.236 121 L HN 0.360 nan 8.230 nan 0.000 0.485 122 E N 3.513 123.782 120.200 0.114 0.000 2.265 122 E HA -0.173 4.177 4.350 0.000 0.000 0.196 122 E C 1.968 178.638 176.600 0.117 0.000 0.996 122 E CA 1.054 57.528 56.400 0.122 0.000 0.832 122 E CB 0.065 29.818 29.700 0.087 0.000 0.756 122 E HN 0.715 nan 8.360 nan 0.000 0.491 123 I N 0.533 121.164 120.570 0.102 0.000 2.335 123 I HA -0.265 3.905 4.170 0.000 0.000 0.251 123 I C 2.258 178.451 176.117 0.127 0.000 1.129 123 I CA 0.991 62.346 61.300 0.092 0.000 1.402 123 I CB -0.199 37.844 38.000 0.071 0.000 1.069 123 I HN 0.076 nan 8.210 nan 0.000 0.424 124 L N 0.475 121.812 121.223 0.190 0.000 2.221 124 L HA -0.057 4.284 4.340 0.000 0.000 0.202 124 L C 3.108 180.201 176.870 0.372 0.000 1.074 124 L CA 0.890 55.916 54.840 0.309 0.000 0.795 124 L CB -0.779 41.493 42.059 0.355 0.000 0.960 124 L HN 0.104 nan 8.230 nan 0.000 0.458 125 K N 1.190 121.816 120.400 0.376 0.000 2.009 125 K HA -0.121 4.199 4.320 0.000 0.000 0.210 125 K C 1.503 178.134 176.600 0.051 0.000 1.049 125 K CA 1.975 58.339 56.287 0.128 0.000 0.929 125 K CB -1.250 31.382 32.500 0.220 0.000 0.714 125 K HN 0.325 nan 8.250 nan 0.000 0.440 126 K N 2.281 122.730 120.400 0.083 0.000 2.291 126 K HA 0.499 4.819 4.320 0.000 0.000 0.242 126 K C -2.645 173.984 176.600 0.048 0.000 1.098 126 K CA -1.191 55.122 56.287 0.044 0.000 1.036 126 K CB 0.344 32.865 32.500 0.036 0.000 1.655 126 K HN 0.616 nan 8.250 nan 0.000 0.432 127 P HA 0.524 nan 4.420 nan 0.000 0.311 127 P C -0.752 176.563 177.300 0.026 0.000 1.149 127 P CA -0.906 62.222 63.100 0.046 0.000 1.012 127 P CB 0.880 32.628 31.700 0.079 0.000 1.404 128 I N 1.161 121.749 120.570 0.030 0.000 2.845 128 I HA -0.118 4.052 4.170 0.000 0.000 0.296 128 I C 2.202 178.328 176.117 0.016 0.000 1.216 128 I CA 0.569 61.880 61.300 0.017 0.000 1.438 128 I CB 0.058 38.073 38.000 0.026 0.000 1.342 128 I HN 0.441 nan 8.210 nan 0.000 0.577 129 S N 4.065 119.753 115.700 -0.020 0.000 2.399 129 S HA -0.286 4.184 4.470 0.000 0.000 0.235 129 S C 1.464 176.074 174.600 0.016 0.000 1.063 129 S CA 1.875 60.047 58.200 -0.048 0.000 1.070 129 S CB -0.084 63.073 63.200 -0.071 0.000 0.904 129 S HN 0.837 nan 8.310 nan 0.000 0.456 130 E N 0.362 120.589 120.200 0.044 0.000 2.538 130 E HA 0.320 4.670 4.350 0.000 0.000 0.188 130 E C 0.881 177.537 176.600 0.092 0.000 1.014 130 E CA 0.239 56.691 56.400 0.087 0.000 1.140 130 E CB 0.086 29.824 29.700 0.064 0.000 1.262 130 E HN 0.356 nan 8.360 nan 0.000 0.488 137 F N 1.083 121.154 119.950 0.202 0.000 2.120 137 F HA -0.253 4.274 4.527 0.000 0.000 0.303 137 F C 0.291 176.119 175.800 0.047 0.000 0.129 137 F CA 0.546 58.425 58.000 -0.202 0.000 0.873 137 F CB -1.892 37.178 39.000 0.117 0.000 3.943 137 F HN 0.467 nan 8.300 nan 0.000 0.241 138 D N 0.290 120.821 120.400 0.219 0.000 2.558 138 D HA 0.225 4.865 4.640 0.000 0.000 0.221 138 D C 0.999 177.419 176.300 0.200 0.000 1.143 138 D CA -0.136 54.026 54.000 0.270 0.000 1.010 138 D CB -0.835 40.040 40.800 0.125 0.000 1.068 138 D HN 0.374 nan 8.370 nan 0.000 0.511 139 Y N 1.523 121.978 120.300 0.259 0.000 2.248 139 Y HA -0.420 4.130 4.550 0.000 0.000 0.274 139 Y C 2.430 178.434 175.900 0.173 0.000 1.277 139 Y CA 2.052 60.282 58.100 0.217 0.000 1.140 139 Y CB -0.680 37.880 38.460 0.167 0.000 0.934 139 Y HN 0.407 nan 8.280 nan 0.000 0.529 140 M N -0.244 119.371 119.600 0.024 0.000 2.065 140 M HA -0.260 4.220 4.480 0.000 0.000 0.259 140 M C 2.430 178.626 176.300 -0.173 0.000 1.069 140 M CA 2.164 57.143 55.300 -0.535 0.000 1.110 140 M CB -0.252 31.762 32.600 -0.977 0.000 1.328 140 M HN 0.277 nan 8.290 nan 0.000 0.405 141 A N -0.520 122.257 122.820 -0.073 0.000 1.883 141 A HA -0.134 4.187 4.320 0.000 0.000 0.217 141 A C 2.012 179.615 177.584 0.030 0.000 1.186 141 A CA 2.039 54.059 52.037 -0.030 0.000 0.624 141 A CB -1.220 17.765 19.000 -0.025 0.000 0.822 141 A HN 0.448 nan 8.150 nan 0.000 0.444 142 V N -1.624 118.351 119.914 0.102 0.000 2.515 142 V HA -0.258 3.862 4.120 0.000 0.000 0.250 142 V C 2.277 178.467 176.094 0.160 0.000 1.058 142 V CA 1.878 64.254 62.300 0.127 0.000 1.064 142 V CB -1.112 30.838 31.823 0.213 0.000 0.675 142 V HN 0.680 nan 8.190 nan 0.000 0.461 143 Y N 1.117 121.505 120.300 0.148 0.000 2.128 143 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 143 Y C 2.817 178.736 175.900 0.031 0.000 1.154 143 Y CA 1.876 60.108 58.100 0.219 0.000 1.149 143 Y CB -0.109 38.573 38.460 0.370 0.000 0.976 143 Y HN 0.048 nan 8.280 nan 0.000 0.505 144 R N -0.058 120.547 120.500 0.175 0.000 2.081 144 R HA -0.216 4.124 4.340 0.000 0.000 0.235 144 R C 2.408 178.624 176.300 -0.138 0.000 1.131 144 R CA 2.116 58.226 56.100 0.016 0.000 0.960 144 R CB -0.490 29.808 30.300 -0.004 0.000 0.856 144 R HN 0.584 nan 8.270 nan 0.000 0.436 145 M N -1.041 118.480 119.600 -0.131 0.000 2.132 145 M HA -0.105 4.375 4.480 0.000 0.000 0.263 145 M C 2.097 178.228 176.300 -0.282 0.000 1.065 145 M CA 1.723 56.915 55.300 -0.179 0.000 1.122 145 M CB -0.419 32.098 32.600 -0.138 0.000 1.365 145 M HN 0.005 nan 8.290 nan 0.000 0.411 146 C N 0.406 119.505 119.300 -0.335 0.000 2.467 146 C HA 0.127 4.587 4.460 0.000 0.000 0.279 146 C C 1.769 176.078 174.990 -1.136 0.000 1.347 146 C CA -0.703 57.998 59.018 -0.529 0.000 1.748 146 C CB -1.025 26.522 27.740 -0.322 0.000 1.977 146 C HN 0.752 nan 8.230 nan 0.000 0.501 147 C N 3.824 122.401 119.300 -1.206 0.000 2.648 147 C HA 0.131 4.591 4.460 0.000 0.000 0.406 147 C C -0.746 173.618 174.990 -1.044 0.000 1.406 147 C CA -0.803 57.288 59.018 -1.546 0.000 1.610 147 C CB -0.097 27.093 27.740 -0.916 0.000 2.451 147 C HN 0.475 nan 8.230 nan 0.000 0.608 148 P HA 0.038 nan 4.420 nan 0.000 0.241 148 P C -0.476 176.666 177.300 -0.262 0.000 1.191 148 P CA 0.902 63.699 63.100 -0.504 0.000 0.771 148 P CB -0.141 31.349 31.700 -0.349 0.000 0.929 172 I N 0.988 121.529 120.570 -0.048 0.000 2.389 172 I HA 0.621 4.791 4.170 0.000 0.000 0.288 172 I C 0.028 176.114 176.117 -0.052 0.000 0.999 172 I CA -0.830 60.432 61.300 -0.062 0.000 1.129 172 I CB 1.636 39.608 38.000 -0.047 0.000 1.288 172 I HN 0.532 nan 8.210 nan 0.000 0.444 173 I N 3.578 124.107 120.570 -0.070 0.000 2.882 173 I HA 0.394 4.564 4.170 0.000 0.000 0.286 173 I C 0.072 176.158 176.117 -0.052 0.000 1.139 173 I CA 0.340 61.604 61.300 -0.059 0.000 1.379 173 I CB 0.515 38.472 38.000 -0.072 0.000 1.410 173 I HN 0.734 nan 8.210 nan 0.000 0.594 174 Q N 3.213 122.989 119.800 -0.041 0.000 2.214 174 Q HA 0.553 4.893 4.340 0.000 0.000 0.251 174 Q C -1.032 174.945 176.000 -0.039 0.000 0.936 174 Q CA -0.237 55.547 55.803 -0.031 0.000 0.894 174 Q CB 1.130 29.858 28.738 -0.015 0.000 1.252 174 Q HN 0.837 nan 8.270 nan 0.000 0.448 175 N N 0.960 119.640 118.700 -0.034 0.000 2.431 175 N HA 0.221 4.961 4.740 0.000 0.000 0.275 175 N C -1.969 173.530 175.510 -0.017 0.000 1.091 175 N CA -0.394 52.631 53.050 -0.042 0.000 0.922 175 N CB 1.452 39.897 38.487 -0.069 0.000 1.666 175 N HN 0.543 nan 8.380 nan 0.000 0.484 176 E N 2.628 122.821 120.200 -0.012 0.000 2.101 176 E HA 0.384 4.734 4.350 0.000 0.000 0.260 176 E C -2.247 174.346 176.600 -0.011 0.000 0.897 176 E CA -1.807 54.612 56.400 0.032 0.000 0.744 176 E CB 1.256 30.986 29.700 0.050 0.000 1.140 176 E HN 0.402 nan 8.360 nan 0.000 0.419 177 P HA -0.053 nan 4.420 nan 0.000 0.267 177 P C -0.761 176.358 177.300 -0.301 0.000 1.195 177 P CA 0.366 63.316 63.100 -0.250 0.000 0.773 177 P CB 0.610 32.163 31.700 -0.246 0.000 0.837 178 R N 1.453 121.607 120.500 -0.576 0.000 2.686 178 R HA 0.649 4.989 4.340 0.000 0.000 0.286 178 R C -0.947 174.931 176.300 -0.702 0.000 0.969 178 R CA -0.549 55.324 56.100 -0.379 0.000 0.898 178 R CB 1.528 31.711 30.300 -0.194 0.000 1.183 178 R HN 0.363 nan 8.270 nan 0.000 0.456 179 F N 0.362 120.334 119.950 0.038 0.000 2.556 179 F HA 0.514 5.041 4.527 0.000 0.000 0.314 179 F C 0.035 175.827 175.800 -0.013 0.000 1.106 179 F CA -1.047 56.938 58.000 -0.024 0.000 0.911 179 F CB 2.146 41.174 39.000 0.046 0.000 1.190 179 F HN 0.531 nan 8.300 nan 0.000 0.448 180 A N 4.401 127.256 122.820 0.059 0.000 2.310 180 A HA 0.571 4.891 4.320 0.000 0.000 0.300 180 A C -0.449 177.331 177.584 0.326 0.000 1.269 180 A CA -0.370 51.733 52.037 0.110 0.000 0.909 180 A CB 0.176 19.157 19.000 -0.033 0.000 1.144 180 A HN 0.871 nan 8.150 nan 0.000 0.540 181 M N 4.835 124.600 119.600 0.275 0.000 2.088 181 M HA 0.638 5.118 4.480 0.000 0.000 0.346 181 M C -1.249 175.210 176.300 0.265 0.000 1.111 181 M CA -0.467 54.981 55.300 0.247 0.000 1.017 181 M CB 0.117 32.800 32.600 0.139 0.000 1.568 181 M HN 0.723 nan 8.290 nan 0.000 0.445 182 F N 2.645 122.636 119.950 0.067 0.000 2.675 182 F HA 1.041 5.568 4.527 0.000 0.000 0.324 182 F C -0.444 175.327 175.800 -0.048 0.000 1.106 182 F CA -0.741 57.285 58.000 0.044 0.000 0.970 182 F CB 1.045 40.131 39.000 0.144 0.000 1.385 182 F HN 0.726 nan 8.300 nan 0.000 0.489 183 G N 0.253 108.950 108.800 -0.172 0.000 2.316 183 G HA2 0.255 4.215 3.960 0.000 0.000 0.468 183 G HA3 0.255 4.215 3.960 0.000 0.000 0.468 183 G C -2.941 171.829 174.900 -0.216 0.000 1.523 183 G CA -0.485 44.264 45.100 -0.586 0.000 0.972 183 G HN 0.556 nan 8.290 nan 0.000 0.667 184 P HA -0.051 nan 4.420 nan 0.000 0.218 184 P C 1.993 179.258 177.300 -0.058 0.000 1.149 184 P CA 1.734 64.811 63.100 -0.039 0.000 0.817 184 P CB -0.065 31.640 31.700 0.008 0.000 0.785 185 G N 0.595 109.313 108.800 -0.137 0.000 2.479 185 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 185 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 185 G C 1.588 176.468 174.900 -0.033 0.000 1.115 185 G CA 0.364 45.416 45.100 -0.079 0.000 0.757 185 G HN 0.259 nan 8.290 nan 0.000 0.560 186 L N -0.635 120.573 121.223 -0.025 0.000 2.201 186 L HA 0.041 4.381 4.340 0.000 0.000 0.212 186 L C 2.505 179.452 176.870 0.128 0.000 1.105 186 L CA 1.084 55.958 54.840 0.057 0.000 0.775 186 L CB -0.120 41.972 42.059 0.055 0.000 0.913 186 L HN 0.272 nan 8.230 nan 0.000 0.440 187 E N -0.948 119.307 120.200 0.093 0.000 2.453 187 E HA -0.010 4.340 4.350 0.000 0.000 0.211 187 E C 1.570 178.196 176.600 0.043 0.000 0.897 187 E CA -0.013 56.436 56.400 0.081 0.000 1.063 187 E CB 0.534 30.285 29.700 0.085 0.000 1.080 187 E HN 0.473 nan 8.360 nan 0.000 0.512 188 E N 0.727 120.946 120.200 0.031 0.000 2.190 188 E HA 0.058 4.408 4.350 0.000 0.000 0.191 188 E C 0.347 176.970 176.600 0.038 0.000 0.978 188 E CA 0.160 56.575 56.400 0.025 0.000 0.839 188 E CB 0.340 30.044 29.700 0.006 0.000 0.787 188 E HN 0.114 nan 8.360 nan 0.000 0.473 189 L N 1.981 123.226 121.223 0.037 0.000 2.453 189 L HA 0.061 4.401 4.340 0.000 0.000 0.272 189 L C 0.914 177.808 176.870 0.040 0.000 1.182 189 L CA 0.007 54.874 54.840 0.045 0.000 0.858 189 L CB 0.255 42.335 42.059 0.035 0.000 1.120 189 L HN 0.021 nan 8.230 nan 0.000 0.474 190 N N -0.067 118.659 118.700 0.043 0.000 2.520 190 N HA -0.063 4.677 4.740 0.000 0.000 0.185 190 N C -0.224 175.299 175.510 0.021 0.000 1.068 190 N CA 0.607 53.674 53.050 0.027 0.000 0.911 190 N CB 0.196 38.697 38.487 0.024 0.000 0.961 190 N HN 0.586 nan 8.380 nan 0.000 0.446 191 T N -0.644 113.925 114.554 0.024 0.000 2.792 191 T HA 0.214 4.564 4.350 0.000 0.000 0.280 191 T C -0.545 174.167 174.700 0.020 0.000 0.990 191 T CA -0.599 61.512 62.100 0.018 0.000 0.960 191 T CB 1.768 70.645 68.868 0.015 0.000 0.939 191 T HN -0.162 nan 8.240 nan 0.000 0.439 192 S N 2.883 118.595 115.700 0.021 0.000 2.481 192 S HA 0.170 4.640 4.470 0.000 0.000 0.276 192 S C 1.294 175.902 174.600 0.014 0.000 1.247 192 S CA -0.749 57.470 58.200 0.032 0.000 1.053 192 S CB 0.126 63.354 63.200 0.046 0.000 0.925 192 S HN 0.635 nan 8.310 nan 0.000 0.491 193 L N 7.128 128.354 121.223 0.005 0.000 2.056 193 L HA 0.020 4.360 4.340 0.000 0.000 0.207 193 L C 2.078 178.916 176.870 -0.054 0.000 1.078 193 L CA 1.783 56.598 54.840 -0.041 0.000 0.749 193 L CB -0.469 41.563 42.059 -0.044 0.000 0.901 193 L HN 0.644 nan 8.230 nan 0.000 0.433 194 V N -0.616 119.304 119.914 0.010 0.000 2.427 194 V HA -0.235 3.885 4.120 0.000 0.000 0.248 194 V C 2.340 178.467 176.094 0.055 0.000 1.051 194 V CA 1.554 63.882 62.300 0.045 0.000 1.048 194 V CB -0.556 31.350 31.823 0.138 0.000 0.666 194 V HN 0.405 nan 8.190 nan 0.000 0.456 195 L N -0.905 120.348 121.223 0.051 0.000 2.492 195 L HA 0.079 4.419 4.340 0.000 0.000 0.223 195 L C 2.317 179.196 176.870 0.015 0.000 1.132 195 L CA 1.419 56.284 54.840 0.042 0.000 0.850 195 L CB -0.221 41.861 42.059 0.038 0.000 0.966 195 L HN 0.245 nan 8.230 nan 0.000 0.454 196 S N -1.344 114.348 115.700 -0.014 0.000 2.371 196 S HA 0.027 4.497 4.470 0.000 0.000 0.219 196 S C 1.884 176.447 174.600 -0.062 0.000 1.040 196 S CA 0.522 58.698 58.200 -0.040 0.000 0.958 196 S CB -0.110 63.054 63.200 -0.061 0.000 0.860 196 S HN 0.366 nan 8.310 nan 0.000 0.487 197 L N 0.969 122.115 121.223 -0.129 0.000 2.021 197 L HA -0.215 4.125 4.340 0.000 0.000 0.215 197 L C 2.501 179.427 176.870 0.094 0.000 1.074 197 L CA 1.315 56.069 54.840 -0.143 0.000 0.760 197 L CB -0.520 41.392 42.059 -0.245 0.000 0.889 197 L HN 0.345 nan 8.230 nan 0.000 0.433 198 M N -0.338 119.326 119.600 0.105 0.000 2.267 198 M HA -0.143 4.337 4.480 0.000 0.000 0.263 198 M C 2.070 178.407 176.300 0.061 0.000 1.063 198 M CA 1.606 56.968 55.300 0.103 0.000 1.090 198 M CB -0.730 31.911 32.600 0.069 0.000 1.392 198 M HN 0.372 nan 8.290 nan 0.000 0.422 199 S N -2.506 113.217 115.700 0.038 0.000 2.574 199 S HA 0.222 4.692 4.470 0.000 0.000 0.242 199 S C 0.686 175.301 174.600 0.025 0.000 0.982 199 S CA -0.410 57.805 58.200 0.025 0.000 0.977 199 S CB -0.221 62.987 63.200 0.014 0.000 0.814 199 S HN 0.217 nan 8.310 nan 0.000 0.464 200 S N 1.827 117.551 115.700 0.040 0.000 2.642 200 S HA 0.236 4.706 4.470 0.000 0.000 0.309 200 S C 1.254 175.887 174.600 0.056 0.000 1.125 200 S CA -0.550 57.674 58.200 0.040 0.000 1.055 200 S CB 0.061 63.281 63.200 0.033 0.000 1.157 200 S HN 0.436 nan 8.310 nan 0.000 0.513 201 E N 3.301 123.525 120.200 0.040 0.000 2.172 201 E HA -0.264 4.086 4.350 0.000 0.000 0.213 201 E C 1.436 178.066 176.600 0.050 0.000 1.051 201 E CA 1.986 58.408 56.400 0.037 0.000 0.860 201 E CB -0.090 29.628 29.700 0.028 0.000 0.755 201 E HN 0.820 nan 8.360 nan 0.000 0.462 202 E N -0.275 119.960 120.200 0.058 0.000 2.209 202 E HA -0.140 4.210 4.350 0.000 0.000 0.196 202 E C 1.892 178.552 176.600 0.100 0.000 0.993 202 E CA 0.605 57.048 56.400 0.071 0.000 0.819 202 E CB 0.005 29.750 29.700 0.075 0.000 0.745 202 E HN 0.294 nan 8.360 nan 0.000 0.477 203 L N -0.542 120.760 121.223 0.133 0.000 2.693 203 L HA 0.143 4.483 4.340 0.000 0.000 0.235 203 L C 0.318 177.290 176.870 0.171 0.000 1.127 203 L CA -0.374 54.586 54.840 0.200 0.000 0.914 203 L CB 0.282 42.521 42.059 0.300 0.000 1.193 203 L HN 0.142 nan 8.230 nan 0.000 0.502 204 C N 0.985 120.341 119.300 0.092 0.000 4.167 204 C HA -0.086 4.374 4.460 0.000 0.000 0.302 204 C C -1.598 173.365 174.990 -0.045 0.000 1.384 204 C CA -1.207 57.824 59.018 0.022 0.000 2.041 204 C CB -2.614 25.128 27.740 0.004 0.000 1.303 204 C HN 0.345 nan 8.230 nan 0.000 0.718 205 P HA 0.360 nan 4.420 nan 0.000 0.265 205 P C 0.153 177.299 177.300 -0.257 0.000 1.193 205 P CA 1.329 64.245 63.100 -0.306 0.000 0.765 205 P CB 0.785 32.401 31.700 -0.139 0.000 0.823 206 T N -1.383 112.966 114.554 -0.343 0.000 2.982 206 T HA 0.614 4.964 4.350 0.000 0.000 0.321 206 T C -0.318 174.253 174.700 -0.215 0.000 1.229 206 T CA -0.953 61.022 62.100 -0.208 0.000 1.044 206 T CB 1.066 69.846 68.868 -0.147 0.000 1.184 206 T HN 0.448 nan 8.240 nan 0.000 0.477 207 A N 1.694 124.430 122.820 -0.139 0.000 2.584 207 A HA 0.527 4.847 4.320 0.000 0.000 0.239 207 A C 1.097 178.618 177.584 -0.105 0.000 1.043 207 A CA 0.265 52.237 52.037 -0.108 0.000 0.756 207 A CB -0.677 18.283 19.000 -0.067 0.000 0.963 207 A HN 1.514 nan 8.150 nan 0.000 0.511 208 G N 1.650 110.392 108.800 -0.096 0.000 2.398 208 G HA2 0.432 4.393 3.960 0.000 0.000 0.246 208 G HA3 0.432 4.393 3.960 0.000 0.000 0.246 208 G C 0.028 174.896 174.900 -0.052 0.000 1.289 208 G CA -0.604 44.450 45.100 -0.076 0.000 0.869 208 G HN 0.760 nan 8.290 nan 0.000 0.543 209 L N 4.417 125.612 121.223 -0.047 0.000 2.416 209 L HA 0.153 4.493 4.340 0.000 0.000 0.272 209 L C -0.617 176.237 176.870 -0.027 0.000 1.161 209 L CA -1.526 53.294 54.840 -0.035 0.000 0.845 209 L CB 1.786 43.826 42.059 -0.032 0.000 1.119 209 L HN 0.459 nan 8.230 nan 0.000 0.464 210 P HA -0.225 nan 4.420 nan 0.000 0.221 210 P C 0.353 177.642 177.300 -0.018 0.000 1.145 210 P CA 0.727 63.816 63.100 -0.018 0.000 0.795 210 P CB 0.074 31.765 31.700 -0.014 0.000 0.775 211 Q N 1.037 120.826 119.800 -0.019 0.000 2.413 211 Q HA -0.114 4.226 4.340 0.000 0.000 0.298 211 Q C 0.312 176.299 176.000 -0.021 0.000 1.186 211 Q CA -0.060 55.732 55.803 -0.018 0.000 1.014 211 Q CB 0.036 28.763 28.738 -0.018 0.000 1.130 211 Q HN -0.057 nan 8.270 nan 0.000 0.410 212 R N 2.527 123.016 120.500 -0.020 0.000 3.603 212 R HA -0.375 3.966 4.340 0.000 0.000 0.560 212 R C 0.659 176.944 176.300 -0.024 0.000 0.241 212 R CA 1.827 57.914 56.100 -0.023 0.000 1.735 212 R CB -1.247 29.037 30.300 -0.026 0.000 0.912 212 R HN 1.064 nan 8.270 nan 0.000 0.603 213 Q N -1.516 118.267 119.800 -0.028 0.000 2.139 213 Q HA -0.237 4.103 4.340 0.000 0.000 0.176 213 Q C 0.311 176.297 176.000 -0.022 0.000 0.622 213 Q CA 1.814 57.600 55.803 -0.027 0.000 1.479 213 Q CB -0.794 27.927 28.738 -0.028 0.000 1.676 213 Q HN 0.431 nan 8.270 nan 0.000 0.778 214 I N -0.064 120.494 120.570 -0.020 0.000 2.970 214 I HA 0.057 4.227 4.170 0.000 0.000 0.310 214 I C 0.558 176.665 176.117 -0.016 0.000 1.010 214 I CA 0.801 62.092 61.300 -0.015 0.000 1.228 214 I CB 1.370 39.362 38.000 -0.013 0.000 1.433 214 I HN 0.117 nan 8.210 nan 0.000 0.573 215 D N 0.308 120.700 120.400 -0.012 0.000 2.061 215 D HA 0.197 4.837 4.640 0.000 0.000 0.314 215 D C 0.659 176.953 176.300 -0.009 0.000 1.237 215 D CA 0.589 54.581 54.000 -0.014 0.000 1.206 215 D CB 0.553 41.343 40.800 -0.018 0.000 1.911 215 D HN 0.726 nan 8.370 nan 0.000 0.481 216 G N 0.066 108.864 108.800 -0.004 0.000 2.834 216 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 216 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 216 G C 0.281 175.186 174.900 0.008 0.000 0.974 216 G CA 0.083 45.183 45.100 0.001 0.000 0.826 216 G HN 0.150 nan 8.290 nan 0.000 0.584 217 I N 0.147 120.723 120.570 0.010 0.000 4.592 217 I HA 0.473 4.643 4.170 0.000 0.000 0.329 217 I C 1.330 177.463 176.117 0.026 0.000 1.309 217 I CA 0.694 62.007 61.300 0.022 0.000 1.243 217 I CB -0.396 37.615 38.000 0.019 0.000 1.241 217 I HN 1.024 nan 8.210 nan 0.000 0.434 218 G N 1.149 109.957 108.800 0.014 0.000 2.352 218 G HA2 -0.115 3.845 3.960 0.000 0.000 0.324 218 G HA3 -0.115 3.845 3.960 0.000 0.000 0.324 218 G C -0.002 174.900 174.900 0.002 0.000 1.249 218 G CA -0.013 45.094 45.100 0.011 0.000 1.053 218 G HN -0.074 nan 8.290 nan 0.000 0.492 219 S N 0.448 116.146 115.700 -0.003 0.000 2.524 219 S HA 0.500 4.970 4.470 0.000 0.000 0.215 219 S C 1.321 175.914 174.600 -0.012 0.000 0.986 219 S CA 1.545 59.737 58.200 -0.013 0.000 0.911 219 S CB -0.063 63.123 63.200 -0.023 0.000 0.805 219 S HN 2.479 nan 8.310 nan 0.000 0.501 220 G N 1.079 109.880 108.800 0.002 0.000 2.741 220 G HA2 -0.175 3.785 3.960 0.000 0.000 0.222 220 G HA3 -0.175 3.785 3.960 0.000 0.000 0.222 220 G C -0.796 174.087 174.900 -0.029 0.000 1.364 220 G CA -0.509 44.601 45.100 0.017 0.000 0.866 220 G HN 0.486 nan 8.290 nan 0.000 0.555 221 V N 1.528 121.418 119.914 -0.041 0.000 2.487 221 V HA 0.493 4.613 4.120 0.000 0.000 0.298 221 V C -0.149 175.690 176.094 -0.425 0.000 1.028 221 V CA -1.276 60.871 62.300 -0.255 0.000 0.860 221 V CB 1.777 33.388 31.823 -0.354 0.000 0.991 221 V HN 0.734 nan 8.190 nan 0.000 0.427 222 N N 3.305 121.722 118.700 -0.472 0.000 2.530 222 N HA 0.642 5.383 4.740 0.000 0.000 0.277 222 N C -0.971 174.063 175.510 -0.793 0.000 1.168 222 N CA 0.043 52.837 53.050 -0.427 0.000 0.979 222 N CB 1.314 39.653 38.487 -0.247 0.000 1.141 222 N HN 0.475 nan 8.380 nan 0.000 0.459 223 F N -0.340 119.325 119.950 -0.477 0.000 2.613 223 F HA 0.353 4.880 4.527 0.000 0.000 0.314 223 F C 0.262 175.737 175.800 -0.542 0.000 1.075 223 F CA -0.878 56.793 58.000 -0.548 0.000 0.945 223 F CB 1.924 40.446 39.000 -0.796 0.000 1.310 223 F HN 0.197 nan 8.300 nan 0.000 0.467 224 Q N 2.330 122.107 119.800 -0.038 0.000 2.309 224 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 224 Q C -1.888 174.201 176.000 0.149 0.000 1.023 224 Q CA -1.031 54.797 55.803 0.042 0.000 0.758 224 Q CB 1.981 30.732 28.738 0.023 0.000 1.247 224 Q HN 0.681 nan 8.270 nan 0.000 0.455 225 L N 4.894 126.275 121.223 0.263 0.000 2.319 225 L HA 0.231 4.571 4.340 0.000 0.000 0.280 225 L C 0.276 177.165 176.870 0.032 0.000 1.099 225 L CA 0.612 55.584 54.840 0.219 0.000 0.828 225 L CB 0.603 42.832 42.059 0.283 0.000 1.150 225 L HN 0.890 nan 8.230 nan 0.000 0.442 226 N N 4.217 122.939 118.700 0.038 0.000 2.759 226 N HA -0.304 4.436 4.740 0.000 0.000 0.277 226 N C 0.019 175.502 175.510 -0.045 0.000 0.982 226 N CA 1.066 54.113 53.050 -0.005 0.000 0.833 226 N CB -0.763 37.717 38.487 -0.012 0.000 0.927 226 N HN 0.823 nan 8.380 nan 0.000 0.573 227 N N -0.785 117.904 118.700 -0.018 0.000 2.710 227 N HA -0.232 4.508 4.740 0.000 0.000 0.249 227 N C 0.332 175.816 175.510 -0.044 0.000 1.059 227 N CA 1.510 54.549 53.050 -0.018 0.000 0.720 227 N CB -0.280 38.203 38.487 -0.007 0.000 0.983 227 N HN 0.636 nan 8.380 nan 0.000 0.544 228 Q N -1.599 118.142 119.800 -0.099 0.000 2.035 228 Q HA 0.147 4.487 4.340 0.000 0.000 0.158 228 Q C -0.338 175.679 176.000 0.028 0.000 0.557 228 Q CA 0.381 56.124 55.803 -0.099 0.000 0.817 228 Q CB 0.149 28.728 28.738 -0.265 0.000 1.066 228 Q HN 0.713 nan 8.270 nan 0.000 0.353 229 H N 1.816 120.965 119.070 0.131 0.000 2.690 229 H HA 0.386 4.942 4.556 0.000 0.000 0.314 229 H C -0.354 175.138 175.328 0.274 0.000 1.069 229 H CA -0.078 56.078 56.048 0.179 0.000 1.436 229 H CB 0.718 30.582 29.762 0.170 0.000 1.462 229 H HN -0.135 nan 8.280 nan 0.000 0.511 230 K N 3.806 124.415 120.400 0.348 0.000 2.207 230 K HA 0.458 4.778 4.320 0.000 0.000 0.255 230 K C -0.996 175.849 176.600 0.409 0.000 0.941 230 K CA -0.739 55.701 56.287 0.255 0.000 0.825 230 K CB 1.774 34.342 32.500 0.113 0.000 1.119 230 K HN 0.529 nan 8.250 nan 0.000 0.430 231 F N -1.265 118.820 119.950 0.225 0.000 2.685 231 F HA 0.544 5.072 4.527 0.000 0.000 0.315 231 F C -1.191 174.773 175.800 0.273 0.000 1.126 231 F CA -1.250 56.902 58.000 0.254 0.000 0.950 231 F CB 1.447 40.687 39.000 0.399 0.000 1.360 231 F HN 0.317 nan 8.300 nan 0.000 0.469 232 N N 0.726 119.679 118.700 0.421 0.000 2.296 232 N HA 0.656 5.396 4.740 0.000 0.000 0.294 232 N C -1.835 173.915 175.510 0.400 0.000 1.033 232 N CA -0.501 52.705 53.050 0.260 0.000 0.839 232 N CB 1.862 40.406 38.487 0.096 0.000 1.395 232 N HN 0.741 nan 8.380 nan 0.000 0.479 233 I N 2.715 123.526 120.570 0.402 0.000 2.509 233 I HA 0.378 4.548 4.170 0.000 0.000 0.293 233 I C -0.592 175.662 176.117 0.228 0.000 1.020 233 I CA -0.832 60.710 61.300 0.404 0.000 1.088 233 I CB 1.872 40.194 38.000 0.537 0.000 1.267 233 I HN 0.293 nan 8.210 nan 0.000 0.430 234 L N 6.977 128.300 121.223 0.167 0.000 2.276 234 L HA 0.416 4.756 4.340 0.000 0.000 0.286 234 L C -0.219 176.704 176.870 0.089 0.000 1.024 234 L CA -0.751 54.145 54.840 0.094 0.000 0.826 234 L CB 1.278 43.366 42.059 0.049 0.000 1.211 234 L HN 0.470 nan 8.230 nan 0.000 0.422 235 I N 4.276 124.872 120.570 0.044 0.000 2.291 235 I HA 0.256 4.426 4.170 0.000 0.000 0.292 235 I C -0.586 175.456 176.117 -0.126 0.000 1.064 235 I CA -0.249 61.009 61.300 -0.070 0.000 1.269 235 I CB 0.598 38.490 38.000 -0.179 0.000 1.418 235 I HN 0.462 nan 8.210 nan 0.000 0.485 236 L N 7.134 128.335 121.223 -0.037 0.000 2.312 236 L HA 0.230 4.570 4.340 0.000 0.000 0.287 236 L C 0.270 177.154 176.870 0.023 0.000 1.091 236 L CA -0.507 54.353 54.840 0.034 0.000 0.846 236 L CB -0.184 41.937 42.059 0.103 0.000 1.219 236 L HN 0.503 nan 8.230 nan 0.000 0.439 237 Y N 0.655 121.018 120.300 0.106 0.000 2.583 237 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 237 Y C 1.285 177.236 175.900 0.086 0.000 1.157 237 Y CA 0.295 58.449 58.100 0.090 0.000 1.315 237 Y CB 0.546 39.042 38.460 0.060 0.000 1.021 237 Y HN 0.570 nan 8.280 nan 0.000 0.536 238 S N -0.626 115.202 115.700 0.214 0.000 2.653 238 S HA 0.290 4.760 4.470 0.000 0.000 0.268 238 S C -0.867 173.801 174.600 0.112 0.000 1.153 238 S CA -0.581 57.707 58.200 0.147 0.000 1.036 238 S CB 0.808 64.076 63.200 0.113 0.000 1.103 238 S HN 0.018 nan 8.310 nan 0.000 0.466 239 T N 3.357 117.982 114.554 0.118 0.000 2.855 239 T HA 0.776 5.126 4.350 0.000 0.000 0.281 239 T C -0.173 174.558 174.700 0.052 0.000 1.007 239 T CA 1.127 63.280 62.100 0.089 0.000 1.009 239 T CB 0.814 69.769 68.868 0.144 0.000 0.983 239 T HN 1.815 nan 8.240 nan 0.000 0.455 240 T N 2.238 116.814 114.554 0.036 0.000 0.541 240 T HA -0.152 4.198 4.350 0.000 0.000 0.774 240 T C -0.111 174.604 174.700 0.026 0.000 0.992 240 T CA -0.166 61.954 62.100 0.034 0.000 4.077 240 T CB -0.838 68.049 68.868 0.033 0.000 2.303 240 T HN 0.898 nan 8.240 nan 0.000 0.398 273 Y N 1.931 122.258 120.300 0.045 0.000 1.525 273 Y HA -0.349 4.201 4.550 0.000 0.000 0.132 273 Y C 2.002 177.942 175.900 0.068 0.000 0.766 273 Y CA 2.705 60.843 58.100 0.063 0.000 0.638 273 Y CB -0.785 37.714 38.460 0.065 0.000 0.666 273 Y HN 0.840 nan 8.280 nan 0.000 0.702 274 S N -2.219 113.641 115.700 0.267 0.000 2.857 274 S HA -0.168 4.302 4.470 0.000 0.000 0.268 274 S C -0.244 174.427 174.600 0.120 0.000 1.297 274 S CA 0.254 58.543 58.200 0.148 0.000 1.280 274 S CB -2.229 61.035 63.200 0.107 0.000 1.562 274 S HN 0.801 nan 8.310 nan 0.000 0.661 275 V N 1.306 121.312 119.914 0.153 0.000 2.557 275 V HA 0.344 4.464 4.120 0.000 0.000 0.301 275 V C 1.156 177.278 176.094 0.048 0.000 1.026 275 V CA -0.077 62.272 62.300 0.081 0.000 1.137 275 V CB 0.041 31.902 31.823 0.063 0.000 0.917 275 V HN 0.449 nan 8.190 nan 0.000 0.484 276 I N 7.506 128.084 120.570 0.012 0.000 2.993 276 I HA 0.146 4.316 4.170 0.000 0.000 0.286 276 I C -0.538 175.569 176.117 -0.017 0.000 1.215 276 I CA -1.329 59.975 61.300 0.006 0.000 1.393 276 I CB 1.715 39.719 38.000 0.007 0.000 1.371 276 I HN 0.592 nan 8.210 nan 0.000 0.602 277 P HA -0.151 nan 4.420 nan 0.000 0.217 277 P C 0.904 178.187 177.300 -0.029 0.000 1.154 277 P CA 1.374 64.470 63.100 -0.007 0.000 0.841 277 P CB 0.074 31.778 31.700 0.007 0.000 0.788 278 Q N -0.595 119.191 119.800 -0.023 0.000 2.124 278 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 278 Q C 2.301 178.269 176.000 -0.054 0.000 0.977 278 Q CA 1.026 56.812 55.803 -0.027 0.000 0.850 278 Q CB -0.738 27.993 28.738 -0.011 0.000 0.901 278 Q HN 0.179 nan 8.270 nan 0.000 0.429 279 I N 1.249 121.779 120.570 -0.067 0.000 2.361 279 I HA -0.280 3.890 4.170 0.000 0.000 0.251 279 I C 2.135 178.130 176.117 -0.205 0.000 1.133 279 I CA 1.526 62.763 61.300 -0.105 0.000 1.413 279 I CB -0.075 37.872 38.000 -0.088 0.000 1.073 279 I HN 0.186 nan 8.210 nan 0.000 0.424 280 Q N -0.414 119.233 119.800 -0.254 0.000 2.172 280 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 280 Q C 2.195 178.050 176.000 -0.242 0.000 0.964 280 Q CA 1.091 56.620 55.803 -0.457 0.000 0.855 280 Q CB -0.198 28.360 28.738 -0.300 0.000 0.918 280 Q HN 0.419 nan 8.270 nan 0.000 0.444 281 K N 0.604 120.934 120.400 -0.117 0.000 2.097 281 K HA -0.128 4.192 4.320 0.000 0.000 0.206 281 K C 1.843 178.394 176.600 -0.082 0.000 1.049 281 K CA 0.996 57.244 56.287 -0.065 0.000 0.933 281 K CB 0.165 32.640 32.500 -0.041 0.000 0.717 281 K HN 0.041 nan 8.250 nan 0.000 0.442 282 V N 0.614 120.465 119.914 -0.106 0.000 2.379 282 V HA -0.269 3.851 4.120 0.000 0.000 0.245 282 V C 2.389 178.403 176.094 -0.134 0.000 1.044 282 V CA 1.459 63.695 62.300 -0.107 0.000 1.036 282 V CB -0.416 31.353 31.823 -0.090 0.000 0.664 282 V HN 0.476 nan 8.190 nan 0.000 0.453 283 C N -0.230 118.972 119.300 -0.163 0.000 2.419 283 C HA -0.139 4.321 4.460 0.000 0.000 0.283 283 C C 2.681 177.673 174.990 0.003 0.000 1.373 283 C CA 1.403 60.366 59.018 -0.092 0.000 1.781 283 C CB -0.840 26.698 27.740 -0.337 0.000 1.886 283 C HN 0.673 nan 8.230 nan 0.000 0.520 284 E N -0.266 119.923 120.200 -0.020 0.000 2.102 284 E HA -0.081 4.269 4.350 0.000 0.000 0.190 284 E C 2.013 178.604 176.600 -0.015 0.000 0.971 284 E CA 0.523 56.954 56.400 0.050 0.000 0.821 284 E CB -0.005 29.741 29.700 0.076 0.000 0.777 284 E HN 0.317 nan 8.360 nan 0.000 0.460 285 V N 0.726 120.605 119.914 -0.058 0.000 3.461 285 V HA 0.068 4.189 4.120 0.000 0.000 0.267 285 V C 0.485 176.498 176.094 -0.136 0.000 1.186 285 V CA 0.191 62.440 62.300 -0.084 0.000 1.154 285 V CB 0.441 32.219 31.823 -0.076 0.000 0.802 285 V HN -0.035 nan 8.190 nan 0.000 0.474 286 V N 0.895 120.701 119.914 -0.181 0.000 2.904 286 V HA 0.238 4.358 4.120 0.000 0.000 0.305 286 V C 1.043 176.960 176.094 -0.296 0.000 1.067 286 V CA -0.039 62.089 62.300 -0.288 0.000 1.044 286 V CB 1.554 33.136 31.823 -0.402 0.000 1.050 286 V HN 0.429 nan 8.190 nan 0.000 0.475 287 D N 1.513 121.688 120.400 -0.374 0.000 2.301 287 D HA 0.228 4.869 4.640 0.000 0.000 0.206 287 D C 0.573 176.778 176.300 -0.158 0.000 0.979 287 D CA 0.993 54.819 54.000 -0.290 0.000 0.874 287 D CB 1.059 41.619 40.800 -0.400 0.000 0.968 287 D HN 0.694 nan 8.370 nan 0.000 0.510 288 G N -0.395 108.296 108.800 -0.182 0.000 2.623 288 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 288 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 288 G C -1.788 173.131 174.900 0.031 0.000 1.437 288 G CA -0.774 44.434 45.100 0.181 0.000 0.798 288 G HN -0.090 nan 8.290 nan 0.000 0.488 289 F N -0.484 119.684 119.950 0.363 0.000 2.561 289 F HA 0.733 5.260 4.527 0.000 0.000 0.321 289 F C 0.314 176.297 175.800 0.305 0.000 1.065 289 F CA -0.860 57.356 58.000 0.361 0.000 0.934 289 F CB 2.455 41.671 39.000 0.361 0.000 1.215 289 F HN 0.146 nan 8.300 nan 0.000 0.471 290 I N 2.470 123.307 120.570 0.444 0.000 2.447 290 I HA 0.228 4.398 4.170 0.000 0.000 0.287 290 I C -1.665 174.467 176.117 0.024 0.000 1.023 290 I CA -0.857 60.566 61.300 0.205 0.000 1.083 290 I CB 2.005 40.080 38.000 0.124 0.000 1.245 290 I HN 0.536 nan 8.210 nan 0.000 0.434 291 Y N 6.864 127.027 120.300 -0.228 0.000 2.328 291 Y HA 0.509 5.059 4.550 0.000 0.000 0.333 291 Y C -0.786 174.944 175.900 -0.284 0.000 0.958 291 Y CA -0.721 57.051 58.100 -0.545 0.000 1.167 291 Y CB 1.508 39.660 38.460 -0.514 0.000 1.151 291 Y HN 0.245 nan 8.280 nan 0.000 0.470 292 V N 7.314 126.786 119.914 -0.738 0.000 2.304 292 V HA 0.521 4.641 4.120 0.000 0.000 0.262 292 V C 0.481 176.268 176.094 -0.512 0.000 1.061 292 V CA -0.454 61.595 62.300 -0.419 0.000 0.872 292 V CB -0.166 31.508 31.823 -0.249 0.000 1.077 292 V HN 0.933 nan 8.190 nan 0.000 0.480 293 A N 4.096 126.770 122.820 -0.244 0.000 2.351 293 A HA 0.405 4.725 4.320 0.000 0.000 0.257 293 A C 0.483 178.082 177.584 0.025 0.000 1.087 293 A CA -0.315 51.717 52.037 -0.008 0.000 0.798 293 A CB 0.233 19.354 19.000 0.202 0.000 1.033 293 A HN 0.693 nan 8.150 nan 0.000 0.488 294 N N 1.349 120.116 118.700 0.112 0.000 2.462 294 N HA 0.362 5.102 4.740 0.000 0.000 0.242 294 N C 0.376 175.999 175.510 0.189 0.000 1.010 294 N CA 0.334 53.449 53.050 0.109 0.000 0.939 294 N CB 1.237 39.767 38.487 0.070 0.000 1.127 294 N HN 0.572 nan 8.380 nan 0.000 0.509 295 A N 3.374 126.264 122.820 0.117 0.000 2.275 295 A HA 0.089 4.409 4.320 0.000 0.000 0.212 295 A C 0.526 178.161 177.584 0.084 0.000 1.201 295 A CA -0.056 52.059 52.037 0.129 0.000 0.843 295 A CB -0.188 18.866 19.000 0.091 0.000 0.873 295 A HN 0.697 nan 8.150 nan 0.000 0.492 296 E N 0.153 120.353 120.200 0.000 0.000 2.417 296 E HA 0.227 4.577 4.350 0.000 0.000 0.261 296 E C 1.207 177.718 176.600 -0.149 0.000 1.000 296 E CA 0.098 56.441 56.400 -0.095 0.000 0.919 296 E CB 0.805 30.378 29.700 -0.212 0.000 0.955 296 E HN 0.381 nan 8.360 nan 0.000 0.455 297 A N 3.943 126.755 122.820 -0.014 0.000 1.978 297 A HA -0.251 4.069 4.320 0.000 0.000 0.220 297 A C 1.724 179.321 177.584 0.022 0.000 1.170 297 A CA 2.061 54.127 52.037 0.050 0.000 0.636 297 A CB -0.816 18.242 19.000 0.097 0.000 0.810 297 A HN 0.823 nan 8.150 nan 0.000 0.448 298 H N -1.558 117.538 119.070 0.043 0.000 2.529 298 H HA 0.260 4.817 4.556 0.000 0.000 0.277 298 H C 0.948 176.258 175.328 -0.029 0.000 0.999 298 H CA 0.879 56.934 56.048 0.011 0.000 1.256 298 H CB -0.196 29.566 29.762 -0.000 0.000 1.402 298 H HN 0.232 nan 8.280 nan 0.000 0.566 299 K N 1.868 122.008 120.400 -0.433 0.000 2.379 299 K HA 0.101 4.421 4.320 0.000 0.000 0.284 299 K C -0.306 176.056 176.600 -0.398 0.000 1.044 299 K CA -0.293 55.754 56.287 -0.399 0.000 0.974 299 K CB 0.461 32.618 32.500 -0.572 0.000 0.962 299 K HN 0.301 nan 8.250 nan 0.000 0.474 300 R N 3.290 123.596 120.500 -0.324 0.000 2.308 300 R HA 0.180 4.520 4.340 0.000 0.000 0.305 300 R C -0.657 175.342 176.300 -0.501 0.000 1.053 300 R CA -0.340 55.594 56.100 -0.278 0.000 0.957 300 R CB 0.329 30.545 30.300 -0.140 0.000 1.022 300 R HN 0.740 nan 8.270 nan 0.000 0.461 301 H N 1.242 120.060 119.070 -0.419 0.000 2.573 301 H HA 0.205 4.761 4.556 0.000 0.000 0.351 301 H C -0.800 174.180 175.328 -0.579 0.000 1.163 301 H CA -0.670 54.924 56.048 -0.757 0.000 1.205 301 H CB 1.676 30.287 29.762 -1.918 0.000 1.605 301 H HN 0.399 nan 8.280 nan 0.000 0.525 302 E N 1.743 121.775 120.200 -0.279 0.000 2.079 302 E HA 0.089 4.439 4.350 0.000 0.000 0.252 302 E C -0.265 176.315 176.600 -0.033 0.000 0.992 302 E CA -0.162 56.178 56.400 -0.099 0.000 0.829 302 E CB -0.060 29.631 29.700 -0.014 0.000 1.158 302 E HN 0.628 nan 8.360 nan 0.000 0.435 303 W N 1.328 122.705 121.300 0.128 0.000 2.338 303 W HA -0.228 4.432 4.660 0.000 0.000 0.304 303 W C 2.103 178.724 176.519 0.169 0.000 1.212 303 W CA 0.529 57.924 57.345 0.084 0.000 1.264 303 W CB 0.110 29.547 29.460 -0.037 0.000 1.142 303 W HN 0.471 nan 8.180 nan 0.000 0.512 304 Q N 0.836 120.882 119.800 0.409 0.000 2.061 304 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 304 Q C 1.517 177.679 176.000 0.270 0.000 0.984 304 Q CA 2.181 58.165 55.803 0.301 0.000 0.846 304 Q CB -0.653 28.185 28.738 0.167 0.000 0.902 304 Q HN 0.134 nan 8.270 nan 0.000 0.421 305 D N 0.002 120.525 120.400 0.205 0.000 2.108 305 D HA -0.189 4.451 4.640 0.000 0.000 0.190 305 D C 1.736 178.188 176.300 0.253 0.000 0.995 305 D CA 1.643 55.752 54.000 0.182 0.000 0.834 305 D CB -0.219 40.653 40.800 0.121 0.000 0.967 305 D HN 0.428 nan 8.370 nan 0.000 0.446 306 E N -0.467 119.903 120.200 0.284 0.000 2.070 306 E HA -0.218 4.132 4.350 0.000 0.000 0.197 306 E C 2.099 178.800 176.600 0.167 0.000 1.004 306 E CA 0.755 57.347 56.400 0.322 0.000 0.805 306 E CB -0.335 29.573 29.700 0.347 0.000 0.744 306 E HN 0.306 nan 8.360 nan 0.000 0.451 307 F N 1.796 121.796 119.950 0.084 0.000 2.134 307 F HA -0.203 4.324 4.527 0.000 0.000 0.299 307 F C 2.401 178.192 175.800 -0.015 0.000 1.097 307 F CA 1.498 59.494 58.000 -0.007 0.000 1.264 307 F CB -0.108 38.943 39.000 0.086 0.000 1.001 307 F HN -0.152 nan 8.300 nan 0.000 0.479 308 S N -0.610 115.200 115.700 0.184 0.000 2.348 308 S HA -0.294 4.176 4.470 0.000 0.000 0.221 308 S C 2.081 176.679 174.600 -0.004 0.000 1.033 308 S CA 1.434 59.666 58.200 0.053 0.000 1.010 308 S CB -0.989 62.288 63.200 0.128 0.000 0.891 308 S HN 0.683 nan 8.310 nan 0.000 0.442 309 H N 1.006 120.079 119.070 0.005 0.000 2.352 309 H HA -0.065 4.491 4.556 0.000 0.000 0.299 309 H C 2.097 177.440 175.328 0.026 0.000 1.097 309 H CA 1.543 57.623 56.048 0.053 0.000 1.311 309 H CB -0.234 29.628 29.762 0.167 0.000 1.377 309 H HN 0.325 nan 8.280 nan 0.000 0.504 310 I N 0.700 121.107 120.570 -0.271 0.000 2.076 310 I HA -0.354 3.816 4.170 0.000 0.000 0.237 310 I C 2.777 178.691 176.117 -0.338 0.000 1.059 310 I CA 1.249 62.349 61.300 -0.333 0.000 1.317 310 I CB -0.265 37.426 38.000 -0.515 0.000 1.037 310 I HN 0.362 nan 8.210 nan 0.000 0.398 311 M N 0.297 119.619 119.600 -0.464 0.000 2.113 311 M HA -0.329 4.151 4.480 0.000 0.000 0.255 311 M C 2.591 178.758 176.300 -0.222 0.000 1.073 311 M CA 2.393 57.455 55.300 -0.397 0.000 1.091 311 M CB -1.321 30.993 32.600 -0.476 0.000 1.309 311 M HN 0.424 nan 8.290 nan 0.000 0.407 312 A N -0.208 122.523 122.820 -0.148 0.000 1.896 312 A HA -0.287 4.033 4.320 0.000 0.000 0.220 312 A C 2.200 179.774 177.584 -0.016 0.000 1.206 312 A CA 2.578 54.598 52.037 -0.029 0.000 0.647 312 A CB -0.740 18.288 19.000 0.047 0.000 0.828 312 A HN 0.532 nan 8.150 nan 0.000 0.455 313 M N -1.021 118.474 119.600 -0.175 0.000 2.123 313 M HA -0.057 4.423 4.480 0.000 0.000 0.263 313 M C 2.172 178.263 176.300 -0.349 0.000 1.069 313 M CA 2.182 57.310 55.300 -0.287 0.000 1.133 313 M CB -0.332 31.902 32.600 -0.609 0.000 1.356 313 M HN 0.444 nan 8.290 nan 0.000 0.415 314 T N 0.255 114.482 114.554 -0.545 0.000 3.155 314 T HA -0.099 4.251 4.350 0.000 0.000 0.264 314 T C 0.536 175.097 174.700 -0.232 0.000 1.160 314 T CA 0.119 61.797 62.100 -0.703 0.000 1.075 314 T CB -1.015 67.525 68.868 -0.547 0.000 0.921 314 T HN 0.469 nan 8.240 nan 0.000 0.533 315 D N 2.329 122.720 120.400 -0.015 0.000 2.629 315 D HA -0.054 4.586 4.640 0.000 0.000 0.228 315 D C -1.372 174.996 176.300 0.113 0.000 1.127 315 D CA -0.928 53.136 54.000 0.106 0.000 0.855 315 D CB 1.437 42.413 40.800 0.293 0.000 1.180 315 D HN 0.208 nan 8.370 nan 0.000 0.484 316 P HA 0.079 nan 4.420 nan 0.000 0.245 316 P C 0.802 178.074 177.300 -0.046 0.000 1.203 316 P CA 0.234 63.338 63.100 0.007 0.000 0.792 316 P CB 0.190 31.889 31.700 -0.003 0.000 0.997 317 A N -0.989 121.725 122.820 -0.176 0.000 2.121 317 A HA -0.071 4.249 4.320 0.000 0.000 0.218 317 A C 1.548 178.924 177.584 -0.348 0.000 1.154 317 A CA 0.984 52.839 52.037 -0.302 0.000 0.679 317 A CB -1.216 17.520 19.000 -0.440 0.000 0.795 317 A HN 0.023 nan 8.150 nan 0.000 0.458 318 F N -0.408 119.561 119.950 0.031 0.000 2.103 318 F HA 0.281 4.808 4.527 0.000 0.000 0.278 318 F C 2.410 178.225 175.800 0.026 0.000 1.176 318 F CA 1.323 59.343 58.000 0.033 0.000 1.116 318 F CB -1.000 38.034 39.000 0.057 0.000 1.030 318 F HN 0.138 nan 8.300 nan 0.000 0.498 319 G N -0.964 107.997 108.800 0.268 0.000 3.434 319 G HA2 0.324 4.284 3.960 0.000 0.000 0.258 319 G HA3 0.324 4.284 3.960 0.000 0.000 0.258 319 G C 0.659 175.615 174.900 0.093 0.000 1.128 319 G CA 0.523 45.706 45.100 0.137 0.000 0.792 319 G HN 0.304 nan 8.290 nan 0.000 0.539 320 S N 0.031 115.783 115.700 0.087 0.000 4.105 320 S HA -0.319 4.151 4.470 0.000 0.000 0.539 320 S C 1.223 175.851 174.600 0.047 0.000 1.658 320 S CA 1.395 59.623 58.200 0.048 0.000 3.958 320 S CB -1.377 61.837 63.200 0.023 0.000 1.434 320 S HN 1.574 nan 8.310 nan 0.000 0.537 321 S N -0.311 115.412 115.700 0.039 0.000 3.410 321 S HA -0.101 4.369 4.470 0.000 0.000 0.640 321 S C 0.449 175.069 174.600 0.034 0.000 2.552 321 S CA 1.103 59.330 58.200 0.045 0.000 2.728 321 S CB -0.964 62.252 63.200 0.026 0.000 0.329 321 S HN 1.978 nan 8.310 nan 0.000 1.792 322 G N 1.103 109.933 108.800 0.051 0.000 4.486 322 G HA2 0.466 4.426 3.960 0.000 0.000 0.306 322 G HA3 0.466 4.426 3.960 0.000 0.000 0.306 322 G C -0.214 174.687 174.900 0.002 0.000 1.331 322 G CA -0.395 44.719 45.100 0.024 0.000 1.113 322 G HN 0.590 nan 8.290 nan 0.000 0.594 323 R N 2.017 122.514 120.500 -0.005 0.000 2.537 323 R HA 0.131 4.471 4.340 0.000 0.000 0.281 323 R C -1.980 174.404 176.300 0.139 0.000 0.988 323 R CA -0.531 55.623 56.100 0.089 0.000 1.077 323 R CB 0.148 30.575 30.300 0.211 0.000 0.932 323 R HN 0.236 nan 8.270 nan 0.000 0.409 324 P HA 0.013 nan 4.420 nan 0.000 0.272 324 P C -1.046 176.568 177.300 0.523 0.000 1.223 324 P CA -0.318 62.995 63.100 0.354 0.000 0.784 324 P CB 0.792 32.552 31.700 0.100 0.000 0.923 325 L N 3.759 125.381 121.223 0.664 0.000 2.342 325 L HA 0.436 4.776 4.340 0.000 0.000 0.276 325 L C -1.152 176.019 176.870 0.502 0.000 0.997 325 L CA -0.984 54.197 54.840 0.569 0.000 0.838 325 L CB 0.958 43.307 42.059 0.483 0.000 1.224 325 L HN 0.167 nan 8.230 nan 0.000 0.416 326 L N 6.265 127.719 121.223 0.384 0.000 2.276 326 L HA 0.682 5.022 4.340 0.000 0.000 0.286 326 L C -1.026 175.903 176.870 0.098 0.000 1.061 326 L CA -0.106 54.845 54.840 0.184 0.000 0.807 326 L CB 1.657 43.785 42.059 0.116 0.000 1.177 326 L HN 0.495 nan 8.230 nan 0.000 0.429 327 V N 7.275 127.202 119.914 0.022 0.000 2.409 327 V HA 0.459 4.579 4.120 0.000 0.000 0.291 327 V C -0.559 175.534 176.094 -0.000 0.000 1.020 327 V CA -0.592 61.733 62.300 0.041 0.000 0.848 327 V CB 1.543 33.388 31.823 0.035 0.000 0.990 327 V HN 0.742 nan 8.190 nan 0.000 0.430 328 L N 6.208 127.435 121.223 0.006 0.000 2.334 328 L HA 0.361 4.701 4.340 0.000 0.000 0.286 328 L C 0.877 177.753 176.870 0.010 0.000 1.108 328 L CA 0.139 54.982 54.840 0.005 0.000 0.875 328 L CB 1.205 43.283 42.059 0.032 0.000 1.246 328 L HN 0.709 nan 8.230 nan 0.000 0.439 329 S N 2.748 118.455 115.700 0.012 0.000 2.503 329 S HA 0.114 4.584 4.470 0.000 0.000 0.317 329 S C -0.235 174.385 174.600 0.034 0.000 1.162 329 S CA -0.403 57.815 58.200 0.029 0.000 1.124 329 S CB -0.205 63.005 63.200 0.016 0.000 1.207 329 S HN 0.667 nan 8.310 nan 0.000 0.538 330 C N 7.287 126.609 119.300 0.035 0.000 2.456 330 C HA 0.840 5.300 4.460 0.000 0.000 0.325 330 C C -0.334 174.677 174.990 0.035 0.000 1.217 330 C CA -0.992 58.045 59.018 0.031 0.000 1.687 330 C CB -0.056 27.692 27.740 0.015 0.000 2.270 330 C HN 0.863 nan 8.230 nan 0.000 0.499 331 I N 2.640 123.232 120.570 0.037 0.000 2.785 331 I HA 0.513 4.683 4.170 0.000 0.000 0.302 331 I C 0.727 176.868 176.117 0.039 0.000 1.069 331 I CA -0.418 60.907 61.300 0.042 0.000 1.045 331 I CB 1.869 39.899 38.000 0.050 0.000 1.236 331 I HN 0.494 nan 8.210 nan 0.000 0.429 332 S N 2.059 117.787 115.700 0.047 0.000 2.359 332 S HA -0.165 4.306 4.470 0.000 0.000 0.224 332 S C 0.511 175.130 174.600 0.032 0.000 1.035 332 S CA 1.808 60.032 58.200 0.040 0.000 1.018 332 S CB -0.419 62.810 63.200 0.049 0.000 0.876 332 S HN 0.845 nan 8.310 nan 0.000 0.448 333 Q N -2.681 117.141 119.800 0.036 0.000 2.782 333 Q HA 0.538 4.878 4.340 0.000 0.000 0.308 333 Q C 0.886 176.905 176.000 0.033 0.000 0.883 333 Q CA -0.405 55.415 55.803 0.029 0.000 0.755 333 Q CB 0.585 29.338 28.738 0.025 0.000 1.454 333 Q HN 0.053 nan 8.270 nan 0.000 0.452 334 G N 0.984 109.801 108.800 0.028 0.000 2.440 334 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 334 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 334 G C 0.850 175.768 174.900 0.031 0.000 1.154 334 G CA 1.434 46.550 45.100 0.028 0.000 0.767 334 G HN 0.846 nan 8.290 nan 0.000 0.552 335 D N 0.324 120.742 120.400 0.030 0.000 2.349 335 D HA 0.012 4.652 4.640 0.000 0.000 0.224 335 D C 0.850 177.174 176.300 0.040 0.000 1.029 335 D CA -0.138 53.880 54.000 0.031 0.000 0.879 335 D CB -0.414 40.400 40.800 0.025 0.000 0.906 335 D HN 0.173 nan 8.370 nan 0.000 0.528 336 V N 0.698 120.642 119.914 0.050 0.000 2.583 336 V HA 0.082 4.202 4.120 0.000 0.000 0.287 336 V C 0.713 176.850 176.094 0.072 0.000 1.051 336 V CA -1.070 61.271 62.300 0.069 0.000 1.010 336 V CB 1.088 32.964 31.823 0.088 0.000 0.988 336 V HN 0.026 nan 8.190 nan 0.000 0.478 337 K N 4.472 124.922 120.400 0.084 0.000 2.412 337 K HA 0.230 4.551 4.320 0.000 0.000 0.281 337 K C 0.068 176.718 176.600 0.084 0.000 1.027 337 K CA -0.252 56.083 56.287 0.079 0.000 0.989 337 K CB 0.499 33.048 32.500 0.082 0.000 0.935 337 K HN 0.746 nan 8.250 nan 0.000 0.475 338 R N 4.677 125.222 120.500 0.076 0.000 2.589 338 R HA 0.248 4.588 4.340 0.000 0.000 0.293 338 R C -0.658 175.701 176.300 0.098 0.000 0.963 338 R CA -0.736 55.411 56.100 0.078 0.000 0.905 338 R CB 1.184 31.523 30.300 0.064 0.000 1.144 338 R HN 0.726 nan 8.270 nan 0.000 0.459 339 M N 5.847 125.517 119.600 0.117 0.000 2.162 339 M HA 0.329 4.809 4.480 0.000 0.000 0.356 339 M C -2.140 174.242 176.300 0.138 0.000 1.303 339 M CA -1.620 53.774 55.300 0.158 0.000 1.116 339 M CB 1.184 33.901 32.600 0.194 0.000 1.632 339 M HN 0.418 nan 8.290 nan 0.000 0.469 340 P HA 0.009 nan 4.420 nan 0.000 0.267 340 P C 0.376 177.703 177.300 0.045 0.000 1.200 340 P CA -0.404 62.730 63.100 0.056 0.000 0.772 340 P CB 0.245 31.897 31.700 -0.081 0.000 0.855 341 C N -0.168 119.152 119.300 0.034 0.000 2.468 341 C HA 0.053 4.513 4.460 0.000 0.000 0.277 341 C C 2.285 177.260 174.990 -0.025 0.000 1.400 341 C CA 0.173 59.193 59.018 0.003 0.000 1.770 341 C CB -2.202 25.527 27.740 -0.018 0.000 1.905 341 C HN 0.438 nan 8.230 nan 0.000 0.519 342 F N 0.337 120.167 119.950 -0.199 0.000 2.186 342 F HA -0.013 4.514 4.527 0.000 0.000 0.299 342 F C 2.457 178.179 175.800 -0.130 0.000 1.090 342 F CA 1.790 59.671 58.000 -0.198 0.000 1.307 342 F CB -0.307 38.495 39.000 -0.330 0.000 1.019 342 F HN 0.167 nan 8.300 nan 0.000 0.489 343 Y N -0.675 119.688 120.300 0.106 0.000 2.286 343 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 343 Y C 2.203 178.009 175.900 -0.158 0.000 1.124 343 Y CA 0.509 58.605 58.100 -0.007 0.000 1.178 343 Y CB -1.130 37.325 38.460 -0.008 0.000 1.010 343 Y HN 0.029 nan 8.280 nan 0.000 0.536 344 L N -0.091 121.107 121.223 -0.043 0.000 1.994 344 L HA -0.209 4.131 4.340 0.000 0.000 0.208 344 L C 2.524 179.138 176.870 -0.428 0.000 1.071 344 L CA 1.772 56.441 54.840 -0.284 0.000 0.745 344 L CB -0.635 41.356 42.059 -0.112 0.000 0.892 344 L HN 0.186 nan 8.230 nan 0.000 0.431 345 A N -0.880 121.770 122.820 -0.284 0.000 1.917 345 A HA -0.364 3.956 4.320 0.000 0.000 0.219 345 A C 2.116 179.475 177.584 -0.375 0.000 1.182 345 A CA 2.174 53.992 52.037 -0.365 0.000 0.633 345 A CB -1.157 17.683 19.000 -0.268 0.000 0.819 345 A HN 0.781 nan 8.150 nan 0.000 0.448 346 H N -1.045 117.829 119.070 -0.326 0.000 2.524 346 H HA 0.058 4.614 4.556 0.000 0.000 0.282 346 H C 1.755 176.765 175.328 -0.531 0.000 1.016 346 H CA 1.306 57.174 56.048 -0.301 0.000 1.270 346 H CB 0.180 29.874 29.762 -0.113 0.000 1.394 346 H HN 0.398 nan 8.280 nan 0.000 0.568 347 E N 0.237 119.936 120.200 -0.835 0.000 2.140 347 E HA -0.001 4.349 4.350 0.000 0.000 0.191 347 E C 1.728 177.470 176.600 -1.430 0.000 0.973 347 E CA 0.260 55.847 56.400 -1.355 0.000 0.829 347 E CB 0.094 28.499 29.700 -2.158 0.000 0.781 347 E HN 0.514 nan 8.360 nan 0.000 0.466 348 L N 1.318 121.926 121.223 -1.024 0.000 2.711 348 L HA -0.016 4.324 4.340 0.000 0.000 0.242 348 L C -0.047 176.572 176.870 -0.418 0.000 1.153 348 L CA 0.253 54.805 54.840 -0.479 0.000 0.898 348 L CB -0.685 41.206 42.059 -0.280 0.000 1.044 348 L HN 0.257 nan 8.230 nan 0.000 0.437 349 H N -2.474 116.293 119.070 -0.505 0.000 2.884 349 H HA -0.228 4.328 4.556 0.000 0.000 0.289 349 H C 1.597 176.688 175.328 -0.395 0.000 1.142 349 H CA 0.735 56.459 56.048 -0.540 0.000 1.158 349 H CB -1.811 27.459 29.762 -0.819 0.000 1.325 349 H HN 0.406 nan 8.280 nan 0.000 0.366 350 L N -0.050 120.954 121.223 -0.366 0.000 2.263 350 L HA -0.221 4.119 4.340 0.000 0.000 0.216 350 L C 2.202 178.920 176.870 -0.253 0.000 1.111 350 L CA 1.404 55.901 54.840 -0.571 0.000 0.773 350 L CB -0.351 40.843 42.059 -1.442 0.000 0.906 350 L HN 0.233 nan 8.230 nan 0.000 0.439 351 N N 0.067 118.757 118.700 -0.018 0.000 2.334 351 N HA -0.181 4.559 4.740 0.000 0.000 0.187 351 N C 1.708 177.299 175.510 0.134 0.000 1.016 351 N CA 1.107 54.258 53.050 0.168 0.000 0.879 351 N CB -0.179 38.365 38.487 0.095 0.000 0.965 351 N HN 0.353 nan 8.380 nan 0.000 0.438 352 L N -0.451 120.812 121.223 0.067 0.000 2.240 352 L HA 0.030 4.370 4.340 0.000 0.000 0.211 352 L C 1.665 178.616 176.870 0.135 0.000 1.106 352 L CA 0.336 55.229 54.840 0.088 0.000 0.793 352 L CB -0.231 41.859 42.059 0.052 0.000 0.927 352 L HN 0.159 nan 8.230 nan 0.000 0.446 353 L N 0.861 122.152 121.223 0.114 0.000 2.456 353 L HA -0.123 4.217 4.340 0.000 0.000 0.224 353 L C 0.481 177.378 176.870 0.046 0.000 1.148 353 L CA 0.092 54.943 54.840 0.019 0.000 0.825 353 L CB -1.022 40.879 42.059 -0.263 0.000 0.937 353 L HN 0.548 nan 8.230 nan 0.000 0.450 354 N N 1.270 120.043 118.700 0.122 0.000 2.770 354 N HA -0.273 4.467 4.740 0.000 0.000 0.283 354 N C -0.333 175.291 175.510 0.190 0.000 1.009 354 N CA 1.398 54.522 53.050 0.124 0.000 0.828 354 N CB -1.832 36.715 38.487 0.100 0.000 0.939 354 N HN 0.778 nan 8.380 nan 0.000 0.580 355 H N -4.712 114.473 119.070 0.190 0.000 3.114 355 H HA 0.583 5.139 4.556 0.000 0.000 0.325 355 H C -3.339 172.129 175.328 0.234 0.000 1.206 355 H CA -1.720 54.431 56.048 0.171 0.000 1.316 355 H CB 0.005 29.862 29.762 0.158 0.000 1.981 355 H HN -0.027 nan 8.280 nan 0.000 0.527 356 P HA 0.039 nan 4.420 nan 0.000 0.261 356 P C -0.607 177.062 177.300 0.616 0.000 1.173 356 P CA 0.409 63.733 63.100 0.375 0.000 0.760 356 P CB 0.192 32.078 31.700 0.310 0.000 0.783 357 W N 3.197 124.702 121.300 0.342 0.000 3.074 357 W HA 0.684 5.344 4.660 0.000 0.000 0.332 357 W C -2.611 173.710 176.519 -0.330 0.000 1.253 357 W CA -1.199 56.213 57.345 0.112 0.000 1.180 357 W CB 1.058 30.482 29.460 -0.062 0.000 1.445 357 W HN 0.269 nan 8.180 nan 0.000 0.573 358 L N 2.146 123.254 121.223 -0.190 0.000 2.565 358 L HA 0.593 4.933 4.340 0.000 0.000 0.261 358 L C -1.890 174.849 176.870 -0.219 0.000 0.932 358 L CA -0.483 54.033 54.840 -0.540 0.000 0.878 358 L CB 1.933 43.019 42.059 -1.622 0.000 1.333 358 L HN 0.300 nan 8.230 nan 0.000 0.409 359 V N 4.000 123.865 119.914 -0.083 0.000 2.333 359 V HA 0.581 4.701 4.120 0.000 0.000 0.274 359 V C -0.250 175.756 176.094 -0.148 0.000 1.028 359 V CA -0.341 61.904 62.300 -0.091 0.000 0.851 359 V CB 1.057 32.839 31.823 -0.069 0.000 1.000 359 V HN 0.849 nan 8.190 nan 0.000 0.456 360 Q N 3.516 123.237 119.800 -0.132 0.000 2.322 360 Q HA 0.402 4.742 4.340 0.000 0.000 0.265 360 Q C -0.762 175.211 176.000 -0.046 0.000 0.985 360 Q CA -0.414 55.324 55.803 -0.108 0.000 0.849 360 Q CB 1.462 30.123 28.738 -0.128 0.000 1.274 360 Q HN 0.716 nan 8.270 nan 0.000 0.449 361 D N 2.124 122.509 120.400 -0.025 0.000 2.372 361 D HA 0.419 5.059 4.640 0.000 0.000 0.243 361 D C -0.705 175.608 176.300 0.020 0.000 1.121 361 D CA 0.480 54.483 54.000 0.004 0.000 0.898 361 D CB 1.023 41.830 40.800 0.012 0.000 1.202 361 D HN 0.590 nan 8.370 nan 0.000 0.428 362 T N 0.646 115.221 114.554 0.034 0.000 2.932 362 T HA 0.421 4.771 4.350 0.000 0.000 0.318 362 T C -0.784 173.941 174.700 0.043 0.000 1.265 362 T CA -0.907 61.224 62.100 0.051 0.000 1.036 362 T CB 1.653 70.561 68.868 0.067 0.000 1.209 362 T HN 0.180 nan 8.240 nan 0.000 0.484 363 E N 0.596 120.820 120.200 0.041 0.000 2.191 363 E HA 0.565 4.915 4.350 0.000 0.000 0.263 363 E C 0.806 177.415 176.600 0.015 0.000 0.881 363 E CA -0.790 55.627 56.400 0.029 0.000 0.757 363 E CB 1.942 31.659 29.700 0.028 0.000 1.147 363 E HN 0.699 nan 8.360 nan 0.000 0.414 364 A N 3.336 126.162 122.820 0.009 0.000 1.873 364 A HA -0.292 4.028 4.320 0.000 0.000 0.218 364 A C 2.016 179.590 177.584 -0.015 0.000 1.193 364 A CA 2.209 54.240 52.037 -0.009 0.000 0.629 364 A CB -0.381 18.620 19.000 0.001 0.000 0.826 364 A HN 0.721 nan 8.150 nan 0.000 0.447 365 E N 0.032 120.232 120.200 -0.001 0.000 2.033 365 E HA -0.204 4.146 4.350 0.000 0.000 0.199 365 E C 1.950 178.548 176.600 -0.003 0.000 1.011 365 E CA 2.869 59.269 56.400 0.000 0.000 0.815 365 E CB -0.524 29.182 29.700 0.009 0.000 0.755 365 E HN 0.639 nan 8.360 nan 0.000 0.451 366 T N -2.016 112.541 114.554 0.004 0.000 3.081 366 T HA 0.153 4.503 4.350 0.000 0.000 0.250 366 T C 0.846 175.551 174.700 0.009 0.000 1.100 366 T CA 0.318 62.423 62.100 0.008 0.000 1.038 366 T CB 0.202 69.081 68.868 0.018 0.000 0.962 366 T HN 0.204 nan 8.240 nan 0.000 0.516 367 L N 0.595 121.817 121.223 -0.002 0.000 4.625 367 L HA -0.152 4.188 4.340 0.000 0.000 0.428 367 L C 0.351 177.267 176.870 0.076 0.000 1.129 367 L CA 0.725 55.568 54.840 0.005 0.000 0.978 367 L CB -3.369 38.660 42.059 -0.050 0.000 2.043 367 L HN 0.422 nan 8.230 nan 0.000 0.847 368 T N 0.362 114.949 114.554 0.056 0.000 2.871 368 T HA 0.335 4.685 4.350 0.000 0.000 0.296 368 T C 1.399 176.144 174.700 0.075 0.000 0.998 368 T CA 1.559 63.694 62.100 0.059 0.000 1.162 368 T CB 0.851 69.743 68.868 0.040 0.000 0.947 368 T HN 0.832 nan 8.240 nan 0.000 0.536 369 G N 3.215 112.062 108.800 0.078 0.000 2.258 369 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 369 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 369 G C 0.716 175.666 174.900 0.083 0.000 1.006 369 G CA 0.349 45.486 45.100 0.061 0.000 0.620 369 G HN 0.672 nan 8.290 nan 0.000 0.511 370 F N 1.298 121.233 119.950 -0.025 0.000 2.084 370 F HA 0.258 4.785 4.527 0.000 0.000 0.296 370 F C 2.476 178.252 175.800 -0.039 0.000 1.111 370 F CA 2.253 60.228 58.000 -0.041 0.000 1.224 370 F CB -0.439 38.533 39.000 -0.047 0.000 0.991 370 F HN 0.208 nan 8.300 nan 0.000 0.471 371 L N 0.527 121.788 121.223 0.063 0.000 2.043 371 L HA -0.332 4.008 4.340 0.000 0.000 0.212 371 L C 2.020 178.836 176.870 -0.089 0.000 1.075 371 L CA 2.329 57.157 54.840 -0.020 0.000 0.752 371 L CB -0.728 41.385 42.059 0.091 0.000 0.891 371 L HN 0.274 nan 8.230 nan 0.000 0.432 372 N N -0.982 117.687 118.700 -0.051 0.000 2.120 372 N HA -0.155 4.586 4.740 0.000 0.000 0.188 372 N C 1.740 177.199 175.510 -0.085 0.000 1.024 372 N CA 0.971 53.994 53.050 -0.045 0.000 0.852 372 N CB -0.341 38.130 38.487 -0.026 0.000 1.003 372 N HN 0.492 nan 8.380 nan 0.000 0.424 373 G N 1.563 110.266 108.800 -0.162 0.000 2.421 373 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 373 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 373 G C 1.400 176.157 174.900 -0.238 0.000 1.171 373 G CA 0.354 45.338 45.100 -0.193 0.000 0.775 373 G HN 0.108 nan 8.290 nan 0.000 0.543 374 I N 1.207 121.472 120.570 -0.509 0.000 2.226 374 I HA -0.107 4.063 4.170 0.000 0.000 0.245 374 I C 2.625 178.522 176.117 -0.367 0.000 1.100 374 I CA 1.138 62.068 61.300 -0.617 0.000 1.374 374 I CB -1.015 36.476 38.000 -0.849 0.000 1.057 374 I HN 0.351 nan 8.210 nan 0.000 0.413 375 E N -0.797 119.283 120.200 -0.200 0.000 2.130 375 E HA -0.304 4.046 4.350 0.000 0.000 0.196 375 E C 2.057 178.628 176.600 -0.049 0.000 0.998 375 E CA 1.727 58.078 56.400 -0.081 0.000 0.806 375 E CB -0.313 29.382 29.700 -0.009 0.000 0.738 375 E HN 0.600 nan 8.360 nan 0.000 0.459 376 W N 0.965 122.154 121.300 -0.184 0.000 2.381 376 W HA -0.159 4.501 4.660 0.000 0.000 0.301 376 W C 2.026 178.457 176.519 -0.148 0.000 1.205 376 W CA 0.987 58.246 57.345 -0.144 0.000 1.285 376 W CB -0.238 29.142 29.460 -0.132 0.000 1.133 376 W HN 0.004 nan 8.180 nan 0.000 0.521 377 I N 0.364 120.880 120.570 -0.090 0.000 2.315 377 I HA -0.233 3.937 4.170 0.000 0.000 0.248 377 I C 2.285 178.228 176.117 -0.289 0.000 1.117 377 I CA 1.522 62.647 61.300 -0.291 0.000 1.404 377 I CB -0.557 37.242 38.000 -0.335 0.000 1.071 377 I HN -0.003 nan 8.210 nan 0.000 0.419 378 L N -0.087 120.981 121.223 -0.260 0.000 1.976 378 L HA -0.211 4.129 4.340 0.000 0.000 0.209 378 L C 2.517 179.269 176.870 -0.196 0.000 1.071 378 L CA 1.740 56.489 54.840 -0.152 0.000 0.746 378 L CB -0.859 41.092 42.059 -0.181 0.000 0.890 378 L HN 0.215 nan 8.230 nan 0.000 0.432 379 E N 0.453 120.504 120.200 -0.248 0.000 2.171 379 E HA -0.281 4.069 4.350 0.000 0.000 0.197 379 E C 1.868 178.289 176.600 -0.297 0.000 0.997 379 E CA 1.445 57.697 56.400 -0.248 0.000 0.810 379 E CB 0.003 29.573 29.700 -0.217 0.000 0.738 379 E HN 0.301 nan 8.360 nan 0.000 0.467 380 E N 0.010 119.941 120.200 -0.449 0.000 2.028 380 E HA -0.061 4.290 4.350 0.000 0.000 0.191 380 E C 0.297 176.759 176.600 -0.229 0.000 0.988 380 E CA 1.122 57.249 56.400 -0.456 0.000 0.799 380 E CB -0.164 29.063 29.700 -0.789 0.000 0.755 380 E HN 0.234 nan 8.360 nan 0.000 0.447 381 V N 0.335 120.152 119.914 -0.162 0.000 2.421 381 V HA 0.401 4.521 4.120 0.000 0.000 0.271 381 V C -0.099 175.931 176.094 -0.108 0.000 1.031 381 V CA -0.272 61.972 62.300 -0.093 0.000 1.032 381 V CB 0.541 32.340 31.823 -0.039 0.000 1.009 381 V HN 0.104 nan 8.190 nan 0.000 0.477 382 E N 3.652 123.788 120.200 -0.108 0.000 2.437 382 E HA 0.822 5.172 4.350 0.000 0.000 0.280 382 E C -0.842 175.686 176.600 -0.121 0.000 1.044 382 E CA 0.174 56.509 56.400 -0.108 0.000 0.826 382 E CB 2.573 32.213 29.700 -0.100 0.000 1.358 382 E HN 1.162 nan 8.360 nan 0.000 0.459 383 S N 0.000 115.629 115.700 -0.119 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 383 S CB 0.000 63.090 63.200 -0.183 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517