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 2gtp_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDSARA DDARQLFVLA XXXXXXXMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNNL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.269 176.300 -0.051 0.000 0.893 32 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 32 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 33 E N 0.985 121.133 120.200 -0.087 0.000 2.313 33 E HA 0.387 4.734 4.350 -0.004 0.000 0.272 33 E C -0.358 176.105 176.600 -0.229 0.000 1.038 33 E CA -0.695 55.620 56.400 -0.140 0.000 0.863 33 E CB 2.405 32.038 29.700 -0.112 0.000 1.060 33 E HN -0.116 nan 8.360 nan 0.000 0.402 34 V N 3.108 122.802 119.914 -0.367 0.000 2.407 34 V HA 0.169 4.286 4.120 -0.004 0.000 0.291 34 V C -0.141 175.831 176.094 -0.204 0.000 1.018 34 V CA -0.779 61.276 62.300 -0.409 0.000 0.842 34 V CB 1.451 32.729 31.823 -0.908 0.000 0.996 34 V HN 0.528 nan 8.190 nan 0.000 0.426 35 K N 4.731 125.103 120.400 -0.047 0.000 2.267 35 K HA 0.513 4.831 4.320 -0.004 0.000 0.282 35 K C -1.249 175.437 176.600 0.143 0.000 1.078 35 K CA -0.580 55.773 56.287 0.111 0.000 0.903 35 K CB 0.944 33.518 32.500 0.123 0.000 1.111 35 K HN 0.484 nan 8.250 nan 0.000 0.475 36 L N 5.895 127.269 121.223 0.252 0.000 2.333 36 L HA 0.422 4.760 4.340 -0.004 0.000 0.280 36 L C -1.708 175.316 176.870 0.256 0.000 1.004 36 L CA -0.801 54.188 54.840 0.248 0.000 0.820 36 L CB 1.323 43.611 42.059 0.382 0.000 1.247 36 L HN 0.490 nan 8.230 nan 0.000 0.416 37 L N 5.738 127.028 121.223 0.111 0.000 2.296 37 L HA 0.481 4.819 4.340 -0.004 0.000 0.286 37 L C -0.698 176.150 176.870 -0.036 0.000 1.023 37 L CA -0.263 54.602 54.840 0.043 0.000 0.812 37 L CB 1.499 43.508 42.059 -0.083 0.000 1.223 37 L HN 0.508 nan 8.230 nan 0.000 0.421 38 L N 5.478 126.677 121.223 -0.041 0.000 2.259 38 L HA 0.498 4.836 4.340 -0.004 0.000 0.288 38 L C -0.406 176.324 176.870 -0.234 0.000 1.051 38 L CA 0.517 55.288 54.840 -0.115 0.000 0.824 38 L CB 0.369 42.393 42.059 -0.059 0.000 1.206 38 L HN 0.422 nan 8.230 nan 0.000 0.429 39 L N 2.531 123.567 121.223 -0.312 0.000 2.309 39 L HA 1.034 5.372 4.340 -0.004 0.000 0.261 39 L C 0.229 176.756 176.870 -0.571 0.000 1.021 39 L CA -0.852 53.694 54.840 -0.491 0.000 0.823 39 L CB 2.242 44.017 42.059 -0.474 0.000 1.366 39 L HN 0.609 nan 8.230 nan 0.000 0.423 40 G N -0.067 108.435 108.800 -0.497 0.000 2.350 40 G HA2 0.431 4.388 3.960 -0.004 0.000 0.305 40 G HA3 0.431 4.388 3.960 -0.004 0.000 0.305 40 G C -1.460 173.443 174.900 0.004 0.000 1.479 40 G CA -0.233 44.489 45.100 -0.631 0.000 0.949 40 G HN 0.806 nan 8.290 nan 0.000 0.651 41 A N -0.428 122.432 122.820 0.066 0.000 2.366 41 A HA 0.731 5.049 4.320 -0.004 0.000 0.250 41 A C 1.437 179.093 177.584 0.120 0.000 1.099 41 A CA 0.803 52.936 52.037 0.159 0.000 0.794 41 A CB -0.152 18.950 19.000 0.170 0.000 1.056 41 A HN 2.430 nan 8.150 nan 0.000 0.499 42 G N -0.646 108.225 108.800 0.119 0.000 2.224 42 G HA2 0.348 4.306 3.960 -0.004 0.000 0.239 42 G HA3 0.348 4.306 3.960 -0.004 0.000 0.239 42 G C 0.178 175.123 174.900 0.076 0.000 1.240 42 G CA 0.706 45.864 45.100 0.097 0.000 0.896 42 G HN 1.027 nan 8.290 nan 0.000 0.496 43 E N 0.213 120.453 120.200 0.066 0.000 2.868 43 E HA -0.278 4.069 4.350 -0.004 0.000 0.278 43 E C 1.500 178.127 176.600 0.046 0.000 1.009 43 E CA 0.734 57.166 56.400 0.053 0.000 0.856 43 E CB -1.699 28.033 29.700 0.053 0.000 1.428 43 E HN 0.675 nan 8.360 nan 0.000 0.423 44 S N -1.300 114.423 115.700 0.038 0.000 2.524 44 S HA 0.353 4.820 4.470 -0.004 0.000 0.216 44 S C 1.502 176.115 174.600 0.021 0.000 0.987 44 S CA 0.293 58.509 58.200 0.026 0.000 0.909 44 S CB 1.210 64.410 63.200 0.001 0.000 0.781 44 S HN 0.875 nan 8.310 nan 0.000 0.521 45 G N 1.331 110.142 108.800 0.019 0.000 2.151 45 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.140 45 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.140 45 G C 0.606 175.517 174.900 0.017 0.000 1.020 45 G CA 0.063 45.175 45.100 0.021 0.000 0.688 45 G HN 0.408 nan 8.290 nan 0.000 0.500 46 K N 0.694 121.095 120.400 0.002 0.000 2.026 46 K HA 0.005 4.322 4.320 -0.004 0.000 0.208 46 K C 2.557 179.155 176.600 -0.004 0.000 1.048 46 K CA 1.680 57.959 56.287 -0.014 0.000 0.929 46 K CB -0.228 32.250 32.500 -0.036 0.000 0.713 46 K HN 0.256 nan 8.250 nan 0.000 0.439 47 S N 0.621 116.326 115.700 0.009 0.000 2.399 47 S HA -0.105 4.362 4.470 -0.004 0.000 0.231 47 S C 1.949 176.549 174.600 0.001 0.000 1.022 47 S CA 1.563 59.772 58.200 0.014 0.000 0.983 47 S CB -0.321 62.900 63.200 0.034 0.000 0.803 47 S HN 0.345 nan 8.310 nan 0.000 0.480 48 T N 2.406 116.956 114.554 -0.007 0.000 2.777 48 T HA 0.037 4.384 4.350 -0.004 0.000 0.266 48 T C 1.711 176.384 174.700 -0.045 0.000 1.040 48 T CA 0.986 63.069 62.100 -0.027 0.000 1.141 48 T CB -0.371 68.478 68.868 -0.032 0.000 0.868 48 T HN 0.277 nan 8.240 nan 0.000 0.444 49 I N 0.942 121.495 120.570 -0.028 0.000 2.286 49 I HA -0.125 4.043 4.170 -0.004 0.000 0.248 49 I C 2.442 178.481 176.117 -0.131 0.000 1.115 49 I CA 0.740 62.008 61.300 -0.053 0.000 1.392 49 I CB -0.585 37.433 38.000 0.030 0.000 1.065 49 I HN 0.056 nan 8.210 nan 0.000 0.418 50 V N 0.634 120.497 119.914 -0.086 0.000 2.287 50 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 50 V C 2.488 178.507 176.094 -0.124 0.000 1.053 50 V CA 1.881 64.123 62.300 -0.097 0.000 1.027 50 V CB -0.710 31.096 31.823 -0.029 0.000 0.646 50 V HN 0.402 nan 8.190 nan 0.000 0.447 51 K N -0.542 119.818 120.400 -0.067 0.000 2.063 51 K HA -0.226 4.091 4.320 -0.004 0.000 0.208 51 K C 2.310 178.819 176.600 -0.151 0.000 1.048 51 K CA 1.493 57.761 56.287 -0.033 0.000 0.928 51 K CB -0.257 32.273 32.500 0.051 0.000 0.713 51 K HN 0.448 nan 8.250 nan 0.000 0.442 52 Q N 0.002 119.685 119.800 -0.194 0.000 2.135 52 Q HA -0.125 4.213 4.340 -0.004 0.000 0.204 52 Q C 2.111 177.822 176.000 -0.483 0.000 0.981 52 Q CA 1.162 56.788 55.803 -0.294 0.000 0.856 52 Q CB -0.179 28.395 28.738 -0.272 0.000 0.902 52 Q HN 0.349 nan 8.270 nan 0.000 0.425 53 M N 0.576 119.848 119.600 -0.546 0.000 2.108 53 M HA -0.159 4.318 4.480 -0.004 0.000 0.261 53 M C 2.210 178.147 176.300 -0.606 0.000 1.066 53 M CA 1.550 56.389 55.300 -0.769 0.000 1.107 53 M CB -1.309 30.799 32.600 -0.819 0.000 1.356 53 M HN 0.089 nan 8.290 nan 0.000 0.406 54 K N 0.575 120.725 120.400 -0.417 0.000 2.057 54 K HA -0.077 4.241 4.320 -0.004 0.000 0.207 54 K C 1.922 178.266 176.600 -0.427 0.000 1.049 54 K CA 1.069 57.137 56.287 -0.365 0.000 0.931 54 K CB -0.771 31.520 32.500 -0.347 0.000 0.714 54 K HN 0.515 nan 8.250 nan 0.000 0.440 55 I N 0.082 120.378 120.570 -0.457 0.000 2.163 55 I HA -0.148 4.020 4.170 -0.004 0.000 0.240 55 I C 2.536 178.429 176.117 -0.373 0.000 1.081 55 I CA 1.824 62.886 61.300 -0.396 0.000 1.353 55 I CB -0.269 37.552 38.000 -0.299 0.000 1.054 55 I HN 0.193 nan 8.210 nan 0.000 0.407 56 I N -0.191 120.071 120.570 -0.514 0.000 2.233 56 I HA -0.258 3.909 4.170 -0.004 0.000 0.243 56 I C 2.430 178.227 176.117 -0.534 0.000 1.093 56 I CA 1.292 62.236 61.300 -0.593 0.000 1.380 56 I CB -0.477 36.964 38.000 -0.933 0.000 1.067 56 I HN 0.312 nan 8.210 nan 0.000 0.413 57 H N 0.084 118.923 119.070 -0.386 0.000 2.553 57 H HA 0.169 4.723 4.556 -0.004 0.000 0.276 57 H C 1.604 176.836 175.328 -0.159 0.000 0.979 57 H CA 1.292 57.166 56.048 -0.291 0.000 1.268 57 H CB 0.051 29.544 29.762 -0.447 0.000 1.450 57 H HN 0.387 nan 8.280 nan 0.000 0.527 58 E N 0.674 120.812 120.200 -0.103 0.000 2.585 58 E HA 0.596 4.943 4.350 -0.004 0.000 0.206 58 E C 0.751 177.279 176.600 -0.119 0.000 1.007 58 E CA 0.087 56.443 56.400 -0.074 0.000 1.028 58 E CB -0.492 29.164 29.700 -0.074 0.000 1.087 58 E HN 0.474 nan 8.360 nan 0.000 0.455 59 A N -0.819 121.921 122.820 -0.134 0.000 2.360 59 A HA 0.347 4.664 4.320 -0.004 0.000 0.289 59 A C 1.463 178.953 177.584 -0.156 0.000 1.437 59 A CA 0.868 52.833 52.037 -0.120 0.000 0.734 59 A CB -2.055 nan 19.000 nan 0.000 1.145 59 A HN 2.292 nan 8.150 nan 0.000 0.374 60 G N -1.208 107.455 108.800 -0.228 0.000 2.860 60 G HA2 0.041 3.998 3.960 -0.004 0.000 0.553 60 G HA3 0.041 3.998 3.960 -0.004 0.000 0.553 60 G C -0.464 174.269 174.900 -0.278 0.000 1.439 60 G CA 0.006 44.976 45.100 -0.216 0.000 0.879 60 G HN 1.735 nan 8.290 nan 0.000 0.545 61 Y N 1.175 121.438 120.300 -0.061 0.000 2.331 61 Y HA 0.549 5.097 4.550 -0.003 0.000 0.338 61 Y C 1.280 177.161 175.900 -0.031 0.000 0.992 61 Y CA 0.078 58.153 58.100 -0.042 0.000 1.121 61 Y CB 1.768 40.192 38.460 -0.061 0.000 1.184 61 Y HN 0.965 nan 8.280 nan 0.000 0.469 62 S N 1.370 117.153 115.700 0.140 0.000 2.634 62 S HA 0.061 4.529 4.470 -0.004 0.000 0.261 62 S C 1.186 175.824 174.600 0.063 0.000 1.271 62 S CA -0.386 57.858 58.200 0.072 0.000 0.985 62 S CB 1.191 64.419 63.200 0.047 0.000 0.968 62 S HN 0.888 nan 8.310 nan 0.000 0.568 63 E N 0.510 120.727 120.200 0.027 0.000 2.077 63 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 63 E C 2.411 179.009 176.600 -0.004 0.000 0.989 63 E CA 1.428 57.829 56.400 0.002 0.000 0.800 63 E CB -0.590 29.106 29.700 -0.007 0.000 0.746 63 E HN 0.893 nan 8.360 nan 0.000 0.452 64 E N 1.148 121.352 120.200 0.008 0.000 2.106 64 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 64 E C 1.653 178.260 176.600 0.012 0.000 0.984 64 E CA 1.386 57.787 56.400 0.001 0.000 0.806 64 E CB -0.608 29.093 29.700 0.003 0.000 0.750 64 E HN 0.472 nan 8.360 nan 0.000 0.458 65 E N -0.578 119.656 120.200 0.057 0.000 2.072 65 E HA -0.084 4.263 4.350 -0.004 0.000 0.191 65 E C 2.304 178.973 176.600 0.115 0.000 0.985 65 E CA 1.018 57.483 56.400 0.110 0.000 0.801 65 E CB -0.344 29.498 29.700 0.238 0.000 0.750 65 E HN 0.590 nan 8.360 nan 0.000 0.452 66 C N 0.959 120.296 119.300 0.063 0.000 2.425 66 C HA -0.148 4.310 4.460 -0.004 0.000 0.277 66 C C 2.958 177.925 174.990 -0.039 0.000 1.280 66 C CA 1.633 60.647 59.018 -0.007 0.000 1.744 66 C CB -0.860 26.839 27.740 -0.068 0.000 1.989 66 C HN 0.540 nan 8.230 nan 0.000 0.491 67 K N -0.152 120.208 120.400 -0.067 0.000 2.283 67 K HA -0.130 4.187 4.320 -0.004 0.000 0.202 67 K C 1.605 178.140 176.600 -0.110 0.000 1.048 67 K CA 1.327 57.544 56.287 -0.117 0.000 0.948 67 K CB -0.695 31.749 32.500 -0.093 0.000 0.742 67 K HN 0.750 nan 8.250 nan 0.000 0.458 68 Q N -1.563 118.179 119.800 -0.095 0.000 2.369 68 Q HA 0.004 4.341 4.340 -0.004 0.000 0.206 68 Q C 1.063 176.897 176.000 -0.277 0.000 0.963 68 Q CA 1.001 56.699 55.803 -0.176 0.000 0.894 68 Q CB -0.049 28.566 28.738 -0.205 0.000 0.965 68 Q HN 0.829 nan 8.270 nan 0.000 0.475 69 Y N 0.149 120.344 120.300 -0.174 0.000 2.482 69 Y HA 0.021 4.569 4.550 -0.004 0.000 0.270 69 Y C 2.107 177.871 175.900 -0.227 0.000 1.152 69 Y CA 0.218 58.205 58.100 -0.188 0.000 1.292 69 Y CB 0.318 38.647 38.460 -0.218 0.000 1.070 69 Y HN -0.024 nan 8.280 nan 0.000 0.528 70 K N 0.940 121.242 120.400 -0.165 0.000 2.001 70 K HA -0.278 4.040 4.320 -0.004 0.000 0.214 70 K C 2.308 178.671 176.600 -0.396 0.000 1.050 70 K CA 1.617 57.695 56.287 -0.349 0.000 0.934 70 K CB -0.309 31.991 32.500 -0.335 0.000 0.718 70 K HN 0.278 nan 8.250 nan 0.000 0.443 71 A N 0.545 123.252 122.820 -0.187 0.000 1.948 71 A HA -0.148 4.169 4.320 -0.004 0.000 0.220 71 A C 2.246 179.797 177.584 -0.055 0.000 1.177 71 A CA 1.963 53.964 52.037 -0.060 0.000 0.636 71 A CB -0.678 18.302 19.000 -0.034 0.000 0.815 71 A HN 0.224 nan 8.150 nan 0.000 0.449 72 V N -0.566 119.301 119.914 -0.079 0.000 2.307 72 V HA -0.217 3.900 4.120 -0.004 0.000 0.245 72 V C 2.546 178.587 176.094 -0.087 0.000 1.045 72 V CA 1.858 64.137 62.300 -0.035 0.000 1.024 72 V CB -0.942 30.910 31.823 0.048 0.000 0.651 72 V HN 0.366 nan 8.190 nan 0.000 0.449 73 V N -0.777 119.037 119.914 -0.167 0.000 2.287 73 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 73 V C 2.330 178.242 176.094 -0.303 0.000 1.053 73 V CA 2.190 64.259 62.300 -0.385 0.000 1.027 73 V CB -0.845 30.792 31.823 -0.309 0.000 0.646 73 V HN 0.484 nan 8.190 nan 0.000 0.447 74 Y N 0.233 120.442 120.300 -0.151 0.000 2.145 74 Y HA -0.185 4.363 4.550 -0.003 0.000 0.286 74 Y C 2.988 178.812 175.900 -0.126 0.000 1.145 74 Y CA 1.230 59.251 58.100 -0.132 0.000 1.148 74 Y CB -1.387 37.036 38.460 -0.062 0.000 0.981 74 Y HN 0.229 nan 8.280 nan 0.000 0.507 75 S N 0.029 115.770 115.700 0.069 0.000 2.374 75 S HA -0.246 4.221 4.470 -0.004 0.000 0.227 75 S C 1.920 176.515 174.600 -0.008 0.000 1.037 75 S CA 1.824 60.038 58.200 0.024 0.000 1.024 75 S CB -0.546 62.665 63.200 0.019 0.000 0.861 75 S HN 0.613 nan 8.310 nan 0.000 0.456 76 N N -0.488 118.181 118.700 -0.052 0.000 2.084 76 N HA -0.097 4.640 4.740 -0.004 0.000 0.190 76 N C 1.738 177.222 175.510 -0.045 0.000 1.030 76 N CA 1.793 54.818 53.050 -0.042 0.000 0.849 76 N CB -0.296 38.137 38.487 -0.090 0.000 1.012 76 N HN 0.399 nan 8.380 nan 0.000 0.423 77 T N 1.532 116.003 114.554 -0.139 0.000 2.708 77 T HA -0.087 4.260 4.350 -0.004 0.000 0.266 77 T C 2.015 176.668 174.700 -0.079 0.000 1.037 77 T CA 0.907 62.941 62.100 -0.110 0.000 1.146 77 T CB -0.223 68.559 68.868 -0.143 0.000 0.865 77 T HN 0.175 nan 8.240 nan 0.000 0.435 78 I N 1.361 121.895 120.570 -0.059 0.000 2.202 78 I HA -0.183 3.984 4.170 -0.004 0.000 0.242 78 I C 3.416 179.516 176.117 -0.029 0.000 1.091 78 I CA 1.673 62.939 61.300 -0.055 0.000 1.368 78 I CB -0.773 37.200 38.000 -0.044 0.000 1.058 78 I HN 0.283 nan 8.210 nan 0.000 0.410 79 Q N 0.047 119.848 119.800 0.002 0.000 2.224 79 Q HA -0.175 4.163 4.340 -0.004 0.000 0.203 79 Q C 2.243 178.273 176.000 0.049 0.000 0.970 79 Q CA 2.054 57.876 55.803 0.033 0.000 0.865 79 Q CB -1.050 27.716 28.738 0.047 0.000 0.922 79 Q HN 0.503 nan 8.270 nan 0.000 0.445 80 S N 0.051 115.773 115.700 0.038 0.000 2.345 80 S HA -0.067 4.401 4.470 -0.004 0.000 0.220 80 S C 1.973 176.608 174.600 0.058 0.000 1.031 80 S CA 1.158 59.396 58.200 0.063 0.000 0.996 80 S CB -0.266 62.957 63.200 0.038 0.000 0.882 80 S HN 0.660 nan 8.310 nan 0.000 0.445 81 I N 1.952 122.513 120.570 -0.014 0.000 2.315 81 I HA -0.067 4.100 4.170 -0.004 0.000 0.248 81 I C 1.774 177.890 176.117 -0.002 0.000 1.117 81 I CA 1.020 62.319 61.300 -0.002 0.000 1.404 81 I CB -0.343 37.622 38.000 -0.058 0.000 1.071 81 I HN 0.271 nan 8.210 nan 0.000 0.419 82 I N 0.423 120.970 120.570 -0.039 0.000 2.163 82 I HA -0.331 3.837 4.170 -0.004 0.000 0.243 82 I C 2.595 178.748 176.117 0.060 0.000 1.085 82 I CA 1.410 62.679 61.300 -0.051 0.000 1.347 82 I CB -0.723 37.267 38.000 -0.018 0.000 1.044 82 I HN 0.291 nan 8.210 nan 0.000 0.408 83 A N 1.095 123.973 122.820 0.097 0.000 1.908 83 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 83 A C 2.269 179.884 177.584 0.053 0.000 1.181 83 A CA 1.612 53.724 52.037 0.126 0.000 0.627 83 A CB -0.823 18.305 19.000 0.213 0.000 0.818 83 A HN 0.415 nan 8.150 nan 0.000 0.445 84 I N -0.137 120.512 120.570 0.132 0.000 2.202 84 I HA -0.216 3.951 4.170 -0.004 0.000 0.242 84 I C 2.121 178.227 176.117 -0.018 0.000 1.091 84 I CA 0.862 62.226 61.300 0.107 0.000 1.368 84 I CB -0.361 37.823 38.000 0.307 0.000 1.058 84 I HN 0.226 nan 8.210 nan 0.000 0.410 85 I N 0.925 121.524 120.570 0.047 0.000 2.226 85 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 85 I C 2.635 178.805 176.117 0.088 0.000 1.100 85 I CA 1.591 62.936 61.300 0.076 0.000 1.374 85 I CB -1.299 36.741 38.000 0.067 0.000 1.057 85 I HN 0.259 nan 8.210 nan 0.000 0.413 86 R N 0.732 121.297 120.500 0.109 0.000 2.092 86 R HA -0.067 4.271 4.340 -0.004 0.000 0.231 86 R C 2.412 178.656 176.300 -0.094 0.000 1.119 86 R CA 1.375 57.521 56.100 0.077 0.000 0.970 86 R CB -0.404 29.962 30.300 0.109 0.000 0.864 86 R HN 0.349 nan 8.270 nan 0.000 0.440 87 A N 1.376 124.026 122.820 -0.284 0.000 1.908 87 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 87 A C 2.199 179.630 177.584 -0.255 0.000 1.181 87 A CA 1.579 53.331 52.037 -0.475 0.000 0.627 87 A CB -0.510 17.679 19.000 -1.353 0.000 0.818 87 A HN 0.205 nan 8.150 nan 0.000 0.445 88 M N -0.713 118.765 119.600 -0.204 0.000 2.106 88 M HA -0.180 4.298 4.480 -0.004 0.000 0.259 88 M C 2.294 178.507 176.300 -0.145 0.000 1.068 88 M CA 1.573 56.767 55.300 -0.177 0.000 1.100 88 M CB -0.749 31.705 32.600 -0.244 0.000 1.351 88 M HN 0.547 nan 8.290 nan 0.000 0.404 89 G N 0.271 109.010 108.800 -0.102 0.000 2.418 89 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.217 89 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.217 89 G C 1.652 176.515 174.900 -0.060 0.000 1.158 89 G CA 0.601 45.660 45.100 -0.067 0.000 0.771 89 G HN 0.423 nan 8.290 nan 0.000 0.545 90 R N -0.225 120.236 120.500 -0.065 0.000 2.093 90 R HA 0.190 4.528 4.340 -0.004 0.000 0.224 90 R C 2.338 178.615 176.300 -0.038 0.000 1.101 90 R CA 0.540 56.613 56.100 -0.046 0.000 0.979 90 R CB -0.333 29.943 30.300 -0.041 0.000 0.877 90 R HN 0.322 nan 8.270 nan 0.000 0.441 91 L N 0.816 122.008 121.223 -0.051 0.000 2.558 91 L HA 0.092 4.430 4.340 -0.004 0.000 0.225 91 L C 0.049 176.896 176.870 -0.038 0.000 1.128 91 L CA 0.148 54.970 54.840 -0.031 0.000 0.868 91 L CB -0.215 41.832 42.059 -0.020 0.000 1.006 91 L HN 0.080 nan 8.230 nan 0.000 0.454 92 K N 1.192 121.558 120.400 -0.056 0.000 3.451 92 K HA -0.173 4.145 4.320 -0.004 0.000 0.273 92 K C -0.460 176.098 176.600 -0.071 0.000 0.944 92 K CA 0.443 56.693 56.287 -0.061 0.000 0.734 92 K CB -1.547 30.930 32.500 -0.038 0.000 1.437 92 K HN 0.280 nan 8.250 nan 0.000 0.454 93 I N 1.165 121.672 120.570 -0.105 0.000 2.353 93 I HA 0.120 4.288 4.170 -0.004 0.000 0.293 93 I C 0.649 176.654 176.117 -0.186 0.000 0.992 93 I CA -0.758 60.474 61.300 -0.113 0.000 1.268 93 I CB 1.025 38.963 38.000 -0.103 0.000 1.387 93 I HN 0.092 nan 8.210 nan 0.000 0.478 94 D N 5.155 125.478 120.400 -0.129 0.000 2.313 94 D HA 0.257 4.895 4.640 -0.004 0.000 0.247 94 D C -0.308 175.906 176.300 -0.144 0.000 1.094 94 D CA 0.016 53.938 54.000 -0.130 0.000 0.925 94 D CB 0.712 41.499 40.800 -0.022 0.000 1.188 94 D HN 0.044 nan 8.370 nan 0.000 0.430 95 F N 0.329 120.287 119.950 0.013 0.000 2.459 95 F HA 0.225 4.747 4.527 -0.009 0.000 0.346 95 F C 1.925 177.726 175.800 0.002 0.000 1.128 95 F CA -0.144 57.862 58.000 0.009 0.000 1.268 95 F CB 0.501 39.508 39.000 0.011 0.000 1.161 95 F HN 0.397 nan 8.300 nan 0.000 0.583 96 G N 0.569 109.489 108.800 0.199 0.000 2.446 96 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.217 96 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.217 96 G C -0.045 174.910 174.900 0.091 0.000 1.168 96 G CA 0.912 46.073 45.100 0.101 0.000 0.771 96 G HN 0.565 nan 8.290 nan 0.000 0.551 97 D N -1.170 119.287 120.400 0.096 0.000 2.502 97 D HA 0.336 4.973 4.640 -0.004 0.000 0.249 97 D C 1.428 177.747 176.300 0.031 0.000 1.092 97 D CA -0.070 53.955 54.000 0.041 0.000 0.839 97 D CB 1.755 42.553 40.800 -0.004 0.000 1.264 97 D HN 0.059 nan 8.370 nan 0.000 0.511 98 S N 2.441 118.164 115.700 0.039 0.000 2.507 98 S HA -0.053 4.415 4.470 -0.004 0.000 0.235 98 S C 1.851 176.413 174.600 -0.064 0.000 0.988 98 S CA 0.632 58.853 58.200 0.035 0.000 0.944 98 S CB -0.134 63.100 63.200 0.058 0.000 0.762 98 S HN 0.462 nan 8.310 nan 0.000 0.526 99 A N 2.379 125.148 122.820 -0.085 0.000 2.070 99 A HA 0.006 4.324 4.320 -0.004 0.000 0.220 99 A C 2.216 179.672 177.584 -0.213 0.000 1.159 99 A CA 0.703 52.673 52.037 -0.111 0.000 0.656 99 A CB -0.425 18.527 19.000 -0.079 0.000 0.800 99 A HN 0.389 nan 8.150 nan 0.000 0.453 100 R N -0.156 120.130 120.500 -0.358 0.000 2.237 100 R HA -0.012 4.326 4.340 -0.004 0.000 0.219 100 R C 2.200 177.978 176.300 -0.870 0.000 1.080 100 R CA 1.067 56.785 56.100 -0.638 0.000 0.995 100 R CB -1.099 28.674 30.300 -0.879 0.000 0.875 100 R HN 0.549 nan 8.270 nan 0.000 0.462 101 A N 1.241 123.672 122.820 -0.648 0.000 1.883 101 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 101 A C 1.928 179.440 177.584 -0.119 0.000 1.186 101 A CA 1.966 53.847 52.037 -0.259 0.000 0.624 101 A CB -0.529 18.477 19.000 0.010 0.000 0.822 101 A HN 0.241 nan 8.150 nan 0.000 0.444 102 D N -0.525 119.805 120.400 -0.116 0.000 2.178 102 D HA -0.116 4.522 4.640 -0.004 0.000 0.202 102 D C 1.263 177.519 176.300 -0.073 0.000 0.974 102 D CA 1.222 55.185 54.000 -0.061 0.000 0.841 102 D CB -0.116 40.654 40.800 -0.051 0.000 0.953 102 D HN 0.356 nan 8.370 nan 0.000 0.478 103 D N -0.343 119.975 120.400 -0.137 0.000 2.144 103 D HA -0.111 4.526 4.640 -0.004 0.000 0.199 103 D C 1.934 178.170 176.300 -0.108 0.000 0.984 103 D CA 1.246 55.170 54.000 -0.126 0.000 0.834 103 D CB -0.373 40.332 40.800 -0.159 0.000 0.955 103 D HN 0.287 nan 8.370 nan 0.000 0.465 104 A N 0.803 123.558 122.820 -0.109 0.000 1.930 104 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 104 A C 2.176 179.807 177.584 0.078 0.000 1.175 104 A CA 1.166 53.188 52.037 -0.023 0.000 0.627 104 A CB -0.356 18.760 19.000 0.193 0.000 0.815 104 A HN 0.071 nan 8.150 nan 0.000 0.443 105 R N -0.442 120.148 120.500 0.150 0.000 2.066 105 R HA -0.156 4.181 4.340 -0.004 0.000 0.232 105 R C 2.320 178.710 176.300 0.149 0.000 1.131 105 R CA 1.872 58.109 56.100 0.229 0.000 0.955 105 R CB -0.442 29.934 30.300 0.127 0.000 0.851 105 R HN 0.684 nan 8.270 nan 0.000 0.432 106 Q N 0.324 120.152 119.800 0.047 0.000 2.112 106 Q HA -0.203 4.134 4.340 -0.004 0.000 0.206 106 Q C 2.213 178.203 176.000 -0.017 0.000 0.987 106 Q CA 1.782 57.590 55.803 0.010 0.000 0.858 106 Q CB -0.160 28.564 28.738 -0.024 0.000 0.905 106 Q HN 0.239 nan 8.270 nan 0.000 0.420 107 L N -0.055 121.116 121.223 -0.087 0.000 2.013 107 L HA -0.207 4.130 4.340 -0.004 0.000 0.212 107 L C 1.821 178.598 176.870 -0.155 0.000 1.073 107 L CA 1.880 56.612 54.840 -0.181 0.000 0.753 107 L CB -0.743 41.120 42.059 -0.328 0.000 0.890 107 L HN 0.191 nan 8.230 nan 0.000 0.432 108 F N -1.290 118.665 119.950 0.009 0.000 2.134 108 F HA -0.160 4.369 4.527 0.003 0.000 0.299 108 F C 2.424 178.225 175.800 0.002 0.000 1.097 108 F CA 1.527 59.533 58.000 0.010 0.000 1.264 108 F CB -1.083 37.927 39.000 0.017 0.000 1.001 108 F HN -0.089 nan 8.300 nan 0.000 0.479 109 V N -0.111 119.907 119.914 0.174 0.000 2.379 109 V HA -0.230 3.887 4.120 -0.004 0.000 0.245 109 V C 2.381 178.505 176.094 0.050 0.000 1.044 109 V CA 1.320 63.677 62.300 0.096 0.000 1.036 109 V CB -0.601 31.262 31.823 0.067 0.000 0.664 109 V HN 0.276 nan 8.190 nan 0.000 0.453 110 L N -0.117 121.120 121.223 0.022 0.000 2.017 110 L HA -0.057 4.280 4.340 -0.004 0.000 0.208 110 L C 1.752 178.618 176.870 -0.006 0.000 1.073 110 L CA 1.165 56.001 54.840 -0.008 0.000 0.745 110 L CB -0.575 41.462 42.059 -0.037 0.000 0.894 110 L HN 0.390 nan 8.230 nan 0.000 0.432 120 T N 1.988 116.431 114.554 -0.185 0.000 2.828 120 T HA 0.665 5.012 4.350 -0.004 0.000 0.290 120 T C 1.167 175.796 174.700 -0.117 0.000 1.019 120 T CA -0.126 61.902 62.100 -0.120 0.000 1.031 120 T CB 1.271 70.088 68.868 -0.086 0.000 1.001 120 T HN 0.926 nan 8.240 nan 0.000 0.531 121 A N 0.086 122.857 122.820 -0.082 0.000 1.933 121 A HA -0.068 4.250 4.320 -0.004 0.000 0.218 121 A C 2.302 179.844 177.584 -0.068 0.000 1.175 121 A CA 1.739 53.733 52.037 -0.070 0.000 0.628 121 A CB -1.041 17.930 19.000 -0.049 0.000 0.814 121 A HN 1.046 nan 8.150 nan 0.000 0.444 122 E N -0.494 119.668 120.200 -0.063 0.000 2.051 122 E HA -0.213 4.134 4.350 -0.004 0.000 0.192 122 E C 1.921 178.478 176.600 -0.072 0.000 0.991 122 E CA 1.493 57.857 56.400 -0.059 0.000 0.799 122 E CB -0.221 29.449 29.700 -0.050 0.000 0.748 122 E HN 0.443 nan 8.360 nan 0.000 0.449 123 L N 0.977 122.147 121.223 -0.088 0.000 2.056 123 L HA -0.046 4.291 4.340 -0.004 0.000 0.207 123 L C 2.275 179.078 176.870 -0.111 0.000 1.078 123 L CA 2.178 56.956 54.840 -0.102 0.000 0.749 123 L CB -0.899 41.087 42.059 -0.123 0.000 0.901 123 L HN 0.189 nan 8.230 nan 0.000 0.433 124 A N -0.220 122.526 122.820 -0.122 0.000 1.892 124 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 124 A C 2.361 179.896 177.584 -0.081 0.000 1.188 124 A CA 1.916 53.883 52.037 -0.117 0.000 0.631 124 A CB -1.703 17.228 19.000 -0.115 0.000 0.822 124 A HN 0.543 nan 8.150 nan 0.000 0.447 125 G N -1.030 107.729 108.800 -0.068 0.000 2.422 125 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.218 125 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.218 125 G C 1.496 176.367 174.900 -0.049 0.000 1.140 125 G CA 1.090 46.159 45.100 -0.051 0.000 0.775 125 G HN 0.326 nan 8.290 nan 0.000 0.545 126 V N 1.002 120.879 119.914 -0.061 0.000 2.343 126 V HA -0.142 3.976 4.120 -0.004 0.000 0.247 126 V C 2.769 178.830 176.094 -0.054 0.000 1.051 126 V CA 1.535 63.795 62.300 -0.065 0.000 1.036 126 V CB -0.272 31.505 31.823 -0.078 0.000 0.654 126 V HN 0.406 nan 8.190 nan 0.000 0.451 127 I N -0.759 119.775 120.570 -0.059 0.000 2.286 127 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 127 I C 2.515 178.646 176.117 0.023 0.000 1.104 127 I CA 1.407 62.680 61.300 -0.044 0.000 1.397 127 I CB -0.384 37.560 38.000 -0.093 0.000 1.072 127 I HN 0.252 nan 8.210 nan 0.000 0.417 128 K N 0.534 120.941 120.400 0.013 0.000 2.057 128 K HA -0.163 4.155 4.320 -0.004 0.000 0.207 128 K C 2.295 178.946 176.600 0.085 0.000 1.049 128 K CA 1.345 57.673 56.287 0.068 0.000 0.931 128 K CB -0.113 32.401 32.500 0.023 0.000 0.714 128 K HN 0.260 nan 8.250 nan 0.000 0.440 129 R N 0.561 121.077 120.500 0.028 0.000 2.073 129 R HA 0.012 4.350 4.340 -0.004 0.000 0.229 129 R C 2.371 178.681 176.300 0.017 0.000 1.120 129 R CA 0.775 56.877 56.100 0.003 0.000 0.967 129 R CB -0.206 30.073 30.300 -0.036 0.000 0.862 129 R HN 0.116 nan 8.270 nan 0.000 0.436 130 L N -0.428 120.815 121.223 0.034 0.000 2.012 130 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 130 L C 2.410 179.382 176.870 0.170 0.000 1.073 130 L CA 1.397 56.285 54.840 0.079 0.000 0.748 130 L CB -0.521 41.582 42.059 0.074 0.000 0.891 130 L HN 0.476 nan 8.230 nan 0.000 0.431 131 W N 0.984 122.261 121.300 -0.038 0.000 2.374 131 W HA -0.264 4.392 4.660 -0.006 0.000 0.288 131 W C 2.559 179.051 176.519 -0.047 0.000 1.218 131 W CA 1.581 58.892 57.345 -0.056 0.000 1.245 131 W CB 0.133 29.541 29.460 -0.086 0.000 1.126 131 W HN 0.017 nan 8.180 nan 0.000 0.545 132 K N 0.977 121.330 120.400 -0.078 0.000 2.459 132 K HA -0.071 4.247 4.320 -0.004 0.000 0.193 132 K C -0.378 176.139 176.600 -0.137 0.000 1.030 132 K CA 0.708 56.886 56.287 -0.183 0.000 1.026 132 K CB -0.805 31.654 32.500 -0.069 0.000 0.809 132 K HN 0.225 nan 8.250 nan 0.000 0.504 133 D N -0.181 120.179 120.400 -0.067 0.000 2.390 133 D HA 0.113 4.751 4.640 -0.004 0.000 0.249 133 D C 1.030 177.321 176.300 -0.016 0.000 1.144 133 D CA 0.519 54.516 54.000 -0.006 0.000 0.880 133 D CB 1.426 42.275 40.800 0.083 0.000 1.182 133 D HN 0.104 nan 8.370 nan 0.000 0.451 134 S N 2.500 118.195 115.700 -0.008 0.000 2.392 134 S HA -0.192 4.276 4.470 -0.004 0.000 0.232 134 S C 1.899 176.506 174.600 0.011 0.000 1.041 134 S CA 1.916 60.109 58.200 -0.012 0.000 1.026 134 S CB -0.448 62.754 63.200 0.003 0.000 0.845 134 S HN 0.691 nan 8.310 nan 0.000 0.465 135 G N -0.074 108.759 108.800 0.055 0.000 2.426 135 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.214 135 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.214 135 G C 1.460 176.385 174.900 0.041 0.000 1.156 135 G CA 0.735 45.858 45.100 0.039 0.000 0.802 135 G HN 0.459 nan 8.290 nan 0.000 0.534 136 V N 0.595 120.571 119.914 0.102 0.000 2.295 136 V HA -0.191 3.926 4.120 -0.004 0.000 0.246 136 V C 3.015 179.173 176.094 0.106 0.000 1.049 136 V CA 1.766 64.144 62.300 0.129 0.000 1.024 136 V CB -0.345 31.597 31.823 0.197 0.000 0.648 136 V HN 0.255 nan 8.190 nan 0.000 0.447 137 Q N -0.092 119.700 119.800 -0.013 0.000 2.061 137 Q HA -0.207 4.130 4.340 -0.004 0.000 0.204 137 Q C 2.467 178.530 176.000 0.105 0.000 0.984 137 Q CA 2.131 57.913 55.803 -0.034 0.000 0.846 137 Q CB -0.872 27.773 28.738 -0.155 0.000 0.902 137 Q HN 0.650 nan 8.270 nan 0.000 0.421 138 A N 0.357 123.212 122.820 0.059 0.000 1.873 138 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 138 A C 2.549 180.191 177.584 0.095 0.000 1.193 138 A CA 1.799 53.869 52.037 0.056 0.000 0.629 138 A CB -1.331 17.683 19.000 0.025 0.000 0.826 138 A HN 0.537 nan 8.150 nan 0.000 0.447 139 C N -1.638 117.734 119.300 0.121 0.000 2.422 139 C HA -0.079 4.378 4.460 -0.004 0.000 0.279 139 C C 2.431 177.624 174.990 0.337 0.000 1.305 139 C CA 1.020 60.148 59.018 0.183 0.000 1.757 139 C CB -1.704 26.102 27.740 0.110 0.000 1.962 139 C HN 0.643 nan 8.230 nan 0.000 0.499 140 F N 2.518 122.577 119.950 0.182 0.000 2.102 140 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 140 F C 2.087 177.958 175.800 0.119 0.000 1.105 140 F CA 2.051 60.180 58.000 0.215 0.000 1.239 140 F CB -0.787 38.333 39.000 0.200 0.000 0.991 140 F HN 0.235 nan 8.300 nan 0.000 0.474 141 N N 0.668 119.312 118.700 -0.094 0.000 2.520 141 N HA -0.090 4.647 4.740 -0.004 0.000 0.185 141 N C 1.014 176.414 175.510 -0.183 0.000 1.068 141 N CA 0.717 53.622 53.050 -0.241 0.000 0.911 141 N CB -0.279 38.164 38.487 -0.074 0.000 0.961 141 N HN 0.447 nan 8.380 nan 0.000 0.446 142 R N 0.201 120.654 120.500 -0.079 0.000 2.515 142 R HA 0.125 4.462 4.340 -0.004 0.000 0.294 142 R C 1.637 177.858 176.300 -0.132 0.000 1.021 142 R CA -0.061 56.012 56.100 -0.044 0.000 1.081 142 R CB 0.207 30.548 30.300 0.069 0.000 1.263 142 R HN 0.135 nan 8.270 nan 0.000 0.557 143 S N 1.504 117.003 115.700 -0.335 0.000 2.440 143 S HA -0.251 4.216 4.470 -0.004 0.000 0.238 143 S C 1.940 176.146 174.600 -0.656 0.000 1.010 143 S CA 1.113 58.854 58.200 -0.764 0.000 0.972 143 S CB -0.202 62.675 63.200 -0.538 0.000 0.774 143 S HN 0.497 nan 8.310 nan 0.000 0.501 144 R N 1.141 121.420 120.500 -0.368 0.000 2.249 144 R HA 0.009 4.346 4.340 -0.004 0.000 0.230 144 R C 1.544 177.733 176.300 -0.185 0.000 1.121 144 R CA 1.625 57.570 56.100 -0.258 0.000 0.997 144 R CB -0.555 29.621 30.300 -0.206 0.000 0.867 144 R HN 0.534 nan 8.270 nan 0.000 0.465 145 E N -0.119 119.993 120.200 -0.147 0.000 2.478 145 E HA 0.022 4.370 4.350 -0.004 0.000 0.194 145 E C -0.406 176.281 176.600 0.145 0.000 1.045 145 E CA 0.324 56.738 56.400 0.024 0.000 0.868 145 E CB 0.216 29.987 29.700 0.118 0.000 0.885 145 E HN 0.515 nan 8.360 nan 0.000 0.505 146 Y N -2.379 117.920 120.300 -0.001 0.000 3.071 146 Y HA 0.497 5.046 4.550 -0.001 0.000 0.301 146 Y C -0.802 175.110 175.900 0.020 0.000 1.657 146 Y CA -1.439 56.671 58.100 0.016 0.000 1.078 146 Y CB 0.585 39.064 38.460 0.032 0.000 1.465 146 Y HN -0.405 nan 8.280 nan 0.000 0.496 147 Q N 1.584 121.490 119.800 0.177 0.000 2.348 147 Q HA 0.525 4.862 4.340 -0.004 0.000 0.265 147 Q C -1.878 174.201 176.000 0.132 0.000 0.998 147 Q CA -0.463 55.388 55.803 0.079 0.000 0.831 147 Q CB 2.138 30.940 28.738 0.106 0.000 1.251 147 Q HN 0.702 nan 8.270 nan 0.000 0.456 148 L N 3.208 124.446 121.223 0.024 0.000 2.436 148 L HA 0.438 4.776 4.340 -0.004 0.000 0.268 148 L C -0.795 176.125 176.870 0.083 0.000 0.974 148 L CA -0.457 54.443 54.840 0.100 0.000 0.826 148 L CB 1.778 43.892 42.059 0.092 0.000 1.291 148 L HN 0.400 nan 8.230 nan 0.000 0.406 149 N N 2.806 121.575 118.700 0.115 0.000 2.412 149 N HA -0.024 4.714 4.740 -0.004 0.000 0.258 149 N C 0.262 175.837 175.510 0.108 0.000 1.236 149 N CA 0.074 53.186 53.050 0.105 0.000 0.882 149 N CB 0.705 39.267 38.487 0.126 0.000 1.066 149 N HN 0.560 nan 8.380 nan 0.000 0.465 150 D N 0.462 120.907 120.400 0.075 0.000 2.263 150 D HA -0.076 4.561 4.640 -0.004 0.000 0.208 150 D C 0.760 177.097 176.300 0.062 0.000 0.971 150 D CA 1.174 55.214 54.000 0.066 0.000 0.867 150 D CB 0.089 40.910 40.800 0.035 0.000 0.929 150 D HN 0.354 nan 8.370 nan 0.000 0.492 151 S N -0.109 115.617 115.700 0.042 0.000 2.631 151 S HA 0.184 4.652 4.470 -0.004 0.000 0.217 151 S C 1.820 176.448 174.600 0.047 0.000 0.958 151 S CA 0.235 58.409 58.200 -0.043 0.000 0.920 151 S CB 0.348 63.453 63.200 -0.157 0.000 0.776 151 S HN 0.292 nan 8.310 nan 0.000 0.517 152 A N 2.216 125.109 122.820 0.121 0.000 1.859 152 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 152 A C 2.376 179.897 177.584 -0.105 0.000 1.198 152 A CA 1.864 53.939 52.037 0.064 0.000 0.629 152 A CB -1.251 17.820 19.000 0.117 0.000 0.830 152 A HN 0.553 nan 8.150 nan 0.000 0.446 153 A N -1.635 121.180 122.820 -0.008 0.000 1.877 153 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 153 A C 2.156 179.720 177.584 -0.034 0.000 1.186 153 A CA 1.784 53.803 52.037 -0.031 0.000 0.620 153 A CB -1.029 18.120 19.000 0.248 0.000 0.822 153 A HN 0.830 nan 8.150 nan 0.000 0.443 154 Y N -0.799 119.416 120.300 -0.142 0.000 2.102 154 Y HA -0.347 4.200 4.550 -0.005 0.000 0.280 154 Y C 2.183 177.939 175.900 -0.240 0.000 1.178 154 Y CA 2.435 60.398 58.100 -0.227 0.000 1.146 154 Y CB -0.418 37.817 38.460 -0.374 0.000 0.968 154 Y HN 0.387 nan 8.280 nan 0.000 0.504 155 Y N -0.559 119.730 120.300 -0.018 0.000 2.206 155 Y HA -0.115 4.433 4.550 -0.004 0.000 0.292 155 Y C 2.353 178.067 175.900 -0.309 0.000 1.123 155 Y CA 1.330 59.343 58.100 -0.145 0.000 1.142 155 Y CB -0.888 37.544 38.460 -0.047 0.000 1.006 155 Y HN 0.092 nan 8.280 nan 0.000 0.518 156 L N -0.027 121.008 121.223 -0.314 0.000 2.141 156 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 156 L C 1.772 178.335 176.870 -0.512 0.000 1.094 156 L CA 1.094 55.487 54.840 -0.745 0.000 0.763 156 L CB -0.423 40.551 42.059 -1.808 0.000 0.908 156 L HN 0.246 nan 8.230 nan 0.000 0.437 157 N N -0.745 117.831 118.700 -0.206 0.000 2.457 157 N HA -0.111 4.627 4.740 -0.004 0.000 0.180 157 N C 0.538 176.004 175.510 -0.073 0.000 1.050 157 N CA 0.873 53.943 53.050 0.033 0.000 0.906 157 N CB 0.023 38.563 38.487 0.089 0.000 0.968 157 N HN 0.264 nan 8.380 nan 0.000 0.445 158 D N 0.443 120.739 120.400 -0.173 0.000 2.525 158 D HA 0.165 4.802 4.640 -0.004 0.000 0.229 158 D C 1.578 177.784 176.300 -0.158 0.000 1.202 158 D CA -0.200 53.692 54.000 -0.180 0.000 0.828 158 D CB 0.370 40.999 40.800 -0.285 0.000 1.008 158 D HN 0.147 nan 8.370 nan 0.000 0.493 159 L N 0.193 121.335 121.223 -0.135 0.000 2.079 159 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 159 L C 1.733 178.529 176.870 -0.124 0.000 1.081 159 L CA 1.125 55.883 54.840 -0.136 0.000 0.752 159 L CB 0.113 42.101 42.059 -0.119 0.000 0.896 159 L HN -0.018 nan 8.230 nan 0.000 0.433 160 D N -0.470 119.875 120.400 -0.091 0.000 2.104 160 D HA -0.248 4.389 4.640 -0.004 0.000 0.194 160 D C 2.171 178.417 176.300 -0.090 0.000 0.994 160 D CA 1.280 55.236 54.000 -0.073 0.000 0.830 160 D CB -0.083 40.689 40.800 -0.048 0.000 0.959 160 D HN 0.262 nan 8.370 nan 0.000 0.452 161 R N 0.294 120.726 120.500 -0.113 0.000 2.066 161 R HA -0.091 4.246 4.340 -0.004 0.000 0.232 161 R C 2.256 178.389 176.300 -0.279 0.000 1.131 161 R CA 0.824 56.851 56.100 -0.122 0.000 0.955 161 R CB -0.044 30.196 30.300 -0.099 0.000 0.851 161 R HN 0.073 nan 8.270 nan 0.000 0.432 162 I N 0.898 121.206 120.570 -0.436 0.000 2.315 162 I HA -0.124 4.044 4.170 -0.004 0.000 0.248 162 I C 2.167 178.058 176.117 -0.376 0.000 1.117 162 I CA 1.219 62.007 61.300 -0.853 0.000 1.404 162 I CB -1.325 36.381 38.000 -0.490 0.000 1.071 162 I HN 0.226 nan 8.210 nan 0.000 0.419 163 A N 0.473 123.189 122.820 -0.173 0.000 2.238 163 A HA -0.014 4.304 4.320 -0.004 0.000 0.208 163 A C 1.035 178.605 177.584 -0.025 0.000 1.177 163 A CA 0.020 52.000 52.037 -0.096 0.000 0.804 163 A CB -0.387 18.539 19.000 -0.124 0.000 0.823 163 A HN 0.356 nan 8.150 nan 0.000 0.482 164 Q N -0.046 119.763 119.800 0.015 0.000 2.352 164 Q HA 0.144 4.481 4.340 -0.004 0.000 0.260 164 Q C -1.687 174.390 176.000 0.128 0.000 0.976 164 Q CA -1.706 54.134 55.803 0.062 0.000 0.881 164 Q CB 0.329 29.112 28.738 0.074 0.000 1.235 164 Q HN 0.138 nan 8.270 nan 0.000 0.419 165 P HA -0.155 nan 4.420 nan 0.000 0.216 165 P C 0.117 177.486 177.300 0.115 0.000 1.153 165 P CA 1.390 64.544 63.100 0.089 0.000 0.858 165 P CB 0.304 32.033 31.700 0.048 0.000 0.789 166 N N -1.816 116.946 118.700 0.104 0.000 2.389 166 N HA 0.026 4.764 4.740 -0.004 0.000 0.237 166 N C -0.293 175.287 175.510 0.116 0.000 1.148 166 N CA -0.319 52.782 53.050 0.084 0.000 0.854 166 N CB -1.005 37.513 38.487 0.053 0.000 1.115 166 N HN 0.177 nan 8.380 nan 0.000 0.492 167 Y N 1.626 121.952 120.300 0.043 0.000 2.569 167 Y HA 0.208 4.755 4.550 -0.004 0.000 0.332 167 Y C -0.255 175.645 175.900 0.001 0.000 1.120 167 Y CA -0.600 57.520 58.100 0.034 0.000 1.416 167 Y CB 0.171 38.676 38.460 0.075 0.000 1.210 167 Y HN 0.036 nan 8.280 nan 0.000 0.528 168 I N 9.787 130.065 120.570 -0.486 0.000 2.382 168 I HA 0.271 4.438 4.170 -0.004 0.000 0.286 168 I C -2.353 173.338 176.117 -0.710 0.000 1.002 168 I CA -2.197 58.772 61.300 -0.551 0.000 1.135 168 I CB 1.563 39.440 38.000 -0.205 0.000 1.288 168 I HN 0.499 nan 8.210 nan 0.000 0.448 169 P HA -0.020 nan 4.420 nan 0.000 0.262 169 P C 0.196 177.423 177.300 -0.121 0.000 1.182 169 P CA 0.243 63.127 63.100 -0.360 0.000 0.761 169 P CB 0.310 31.859 31.700 -0.252 0.000 0.795 170 T N -0.312 114.260 114.554 0.030 0.000 2.813 170 T HA 0.043 4.390 4.350 -0.004 0.000 0.297 170 T C 1.289 175.975 174.700 -0.023 0.000 1.036 170 T CA -0.355 61.760 62.100 0.025 0.000 1.044 170 T CB 0.530 69.446 68.868 0.081 0.000 0.993 170 T HN 0.414 nan 8.240 nan 0.000 0.535 171 Q N -0.028 119.760 119.800 -0.020 0.000 2.112 171 Q HA -0.265 4.072 4.340 -0.004 0.000 0.206 171 Q C 2.350 178.309 176.000 -0.069 0.000 0.987 171 Q CA 1.992 57.773 55.803 -0.036 0.000 0.858 171 Q CB -0.252 28.503 28.738 0.028 0.000 0.905 171 Q HN 0.807 nan 8.270 nan 0.000 0.420 172 Q N 0.475 120.263 119.800 -0.020 0.000 2.119 172 Q HA -0.168 4.170 4.340 -0.004 0.000 0.201 172 Q C 1.248 177.205 176.000 -0.071 0.000 0.972 172 Q CA 2.037 57.813 55.803 -0.044 0.000 0.847 172 Q CB -0.163 28.596 28.738 0.035 0.000 0.903 172 Q HN 0.466 nan 8.270 nan 0.000 0.433 173 D N -0.866 119.584 120.400 0.083 0.000 2.149 173 D HA -0.140 4.498 4.640 -0.004 0.000 0.198 173 D C 1.832 178.144 176.300 0.021 0.000 0.990 173 D CA 1.390 55.515 54.000 0.209 0.000 0.839 173 D CB -0.131 40.864 40.800 0.324 0.000 0.948 173 D HN 0.182 nan 8.370 nan 0.000 0.460 174 V N 0.892 120.679 119.914 -0.211 0.000 2.307 174 V HA -0.197 3.920 4.120 -0.004 0.000 0.245 174 V C 2.649 178.491 176.094 -0.420 0.000 1.045 174 V CA 1.060 63.029 62.300 -0.552 0.000 1.024 174 V CB -0.488 30.745 31.823 -0.983 0.000 0.651 174 V HN 0.163 nan 8.190 nan 0.000 0.449 175 L N -0.451 120.600 121.223 -0.287 0.000 2.127 175 L HA -0.133 4.205 4.340 -0.004 0.000 0.211 175 L C 2.584 179.338 176.870 -0.193 0.000 1.089 175 L CA 1.329 56.046 54.840 -0.205 0.000 0.757 175 L CB -0.472 41.491 42.059 -0.161 0.000 0.899 175 L HN 0.210 nan 8.230 nan 0.000 0.434 176 R N -0.177 120.182 120.500 -0.234 0.000 2.299 176 R HA 0.047 4.385 4.340 -0.004 0.000 0.197 176 R C 0.845 177.133 176.300 -0.020 0.000 0.971 176 R CA 0.423 56.355 56.100 -0.280 0.000 1.030 176 R CB -0.727 29.136 30.300 -0.729 0.000 0.932 176 R HN 0.429 nan 8.270 nan 0.000 0.477 177 T N -0.331 114.258 114.554 0.058 0.000 2.860 177 T HA 0.314 4.662 4.350 -0.004 0.000 0.299 177 T C 0.188 174.944 174.700 0.094 0.000 1.045 177 T CA -0.712 61.477 62.100 0.148 0.000 1.071 177 T CB 1.478 70.412 68.868 0.109 0.000 0.985 177 T HN -0.066 nan 8.240 nan 0.000 0.537 178 R N 0.844 121.411 120.500 0.113 0.000 2.393 178 R HA 0.624 4.962 4.340 -0.004 0.000 0.315 178 R C -1.949 174.399 176.300 0.080 0.000 0.952 178 R CA -0.980 55.172 56.100 0.087 0.000 0.842 178 R CB 0.867 31.224 30.300 0.094 0.000 1.163 178 R HN 0.603 nan 8.270 nan 0.000 0.450 179 V N 5.125 125.083 119.914 0.074 0.000 2.567 179 V HA 0.338 4.456 4.120 -0.004 0.000 0.298 179 V C -0.464 175.668 176.094 0.062 0.000 1.047 179 V CA -1.013 61.327 62.300 0.066 0.000 0.880 179 V CB 1.748 33.615 31.823 0.072 0.000 1.009 179 V HN 0.750 nan 8.190 nan 0.000 0.429 180 K N 2.854 123.289 120.400 0.059 0.000 2.416 180 K HA 0.259 4.577 4.320 -0.004 0.000 0.283 180 K C 0.043 176.681 176.600 0.063 0.000 1.037 180 K CA 0.088 56.413 56.287 0.062 0.000 0.995 180 K CB 0.462 32.998 32.500 0.060 0.000 0.938 180 K HN 0.760 nan 8.250 nan 0.000 0.475 181 T N 3.023 117.620 114.554 0.072 0.000 2.817 181 T HA 0.110 4.457 4.350 -0.004 0.000 0.293 181 T C -0.146 174.607 174.700 0.089 0.000 0.964 181 T CA -0.397 61.749 62.100 0.077 0.000 1.085 181 T CB 1.406 70.323 68.868 0.081 0.000 0.921 181 T HN 0.537 nan 8.240 nan 0.000 0.502 182 T N 2.027 116.631 114.554 0.083 0.000 2.841 182 T HA 0.658 5.005 4.350 -0.004 0.000 0.283 182 T C 0.400 175.160 174.700 0.099 0.000 1.000 182 T CA 0.836 62.992 62.100 0.092 0.000 0.977 182 T CB 0.413 69.323 68.868 0.071 0.000 0.979 182 T HN 1.126 nan 8.240 nan 0.000 0.446 183 G N 3.517 112.393 108.800 0.126 0.000 2.545 183 G HA2 -0.076 3.881 3.960 -0.004 0.000 0.216 183 G HA3 -0.076 3.881 3.960 -0.004 0.000 0.216 183 G C -1.082 173.910 174.900 0.153 0.000 1.314 183 G CA -0.283 44.896 45.100 0.132 0.000 0.906 183 G HN 0.946 nan 8.290 nan 0.000 0.563 184 I N 0.027 120.683 120.570 0.144 0.000 2.499 184 I HA 0.546 4.713 4.170 -0.004 0.000 0.288 184 I C -0.210 175.996 176.117 0.148 0.000 1.048 184 I CA -1.031 60.368 61.300 0.165 0.000 1.062 184 I CB 2.157 40.279 38.000 0.203 0.000 1.238 184 I HN 0.418 nan 8.210 nan 0.000 0.426 185 V N 5.357 125.346 119.914 0.125 0.000 2.487 185 V HA 0.353 4.470 4.120 -0.004 0.000 0.298 185 V C -0.206 175.881 176.094 -0.012 0.000 1.028 185 V CA -0.635 61.699 62.300 0.056 0.000 0.860 185 V CB 1.874 33.718 31.823 0.034 0.000 0.991 185 V HN 0.703 nan 8.190 nan 0.000 0.427 186 E N 2.648 122.773 120.200 -0.125 0.000 2.175 186 E HA 0.612 4.959 4.350 -0.004 0.000 0.278 186 E C -0.930 175.487 176.600 -0.305 0.000 0.969 186 E CA -0.301 55.862 56.400 -0.395 0.000 0.796 186 E CB 1.391 30.824 29.700 -0.445 0.000 1.104 186 E HN 0.775 nan 8.360 nan 0.000 0.395 187 T N 3.176 117.584 114.554 -0.243 0.000 2.893 187 T HA 0.411 4.759 4.350 -0.004 0.000 0.291 187 T C -1.078 173.673 174.700 0.086 0.000 1.028 187 T CA -0.885 61.156 62.100 -0.098 0.000 0.995 187 T CB 1.027 69.923 68.868 0.048 0.000 1.051 187 T HN 0.370 nan 8.240 nan 0.000 0.470 188 H N 1.455 120.541 119.070 0.025 0.000 2.572 188 H HA 0.781 5.334 4.556 -0.004 0.000 0.359 188 H C -0.628 174.804 175.328 0.174 0.000 1.134 188 H CA -1.439 54.619 56.048 0.017 0.000 1.187 188 H CB 1.312 31.075 29.762 0.000 0.000 1.597 188 H HN 0.726 nan 8.280 nan 0.000 0.524 189 F N -1.695 118.384 119.950 0.214 0.000 2.719 189 F HA 0.587 5.111 4.527 -0.004 0.000 0.309 189 F C -1.291 174.614 175.800 0.174 0.000 1.138 189 F CA -0.846 57.233 58.000 0.133 0.000 0.943 189 F CB 1.052 40.067 39.000 0.027 0.000 1.304 189 F HN 0.267 nan 8.300 nan 0.000 0.445 190 T N 2.845 117.597 114.554 0.330 0.000 2.807 190 T HA 0.682 5.029 4.350 -0.004 0.000 0.279 190 T C -2.012 172.873 174.700 0.308 0.000 0.993 190 T CA -0.334 61.874 62.100 0.181 0.000 0.970 190 T CB 1.356 70.246 68.868 0.037 0.000 0.950 190 T HN 0.637 nan 8.240 nan 0.000 0.441 191 F N 2.861 122.874 119.950 0.105 0.000 2.588 191 F HA 0.407 4.932 4.527 -0.004 0.000 0.314 191 F C -0.039 175.815 175.800 0.090 0.000 1.134 191 F CA -1.649 56.388 58.000 0.062 0.000 0.961 191 F CB 1.283 40.246 39.000 -0.062 0.000 1.239 191 F HN 0.629 nan 8.300 nan 0.000 0.448 192 K N 4.904 125.059 120.400 -0.409 0.000 3.071 192 K HA -0.243 4.075 4.320 -0.004 0.000 0.262 192 K C -0.388 176.084 176.600 -0.212 0.000 0.977 192 K CA 1.210 57.251 56.287 -0.409 0.000 0.721 192 K CB -1.153 30.970 32.500 -0.628 0.000 1.293 192 K HN 0.834 nan 8.250 nan 0.000 0.475 193 D N -1.683 118.625 120.400 -0.154 0.000 3.012 193 D HA -0.214 4.424 4.640 -0.004 0.000 0.222 193 D C -0.238 175.895 176.300 -0.278 0.000 1.167 193 D CA 1.376 55.268 54.000 -0.180 0.000 0.854 193 D CB -0.953 39.782 40.800 -0.107 0.000 1.107 193 D HN 0.411 nan 8.370 nan 0.000 0.421 194 L N 0.765 121.826 121.223 -0.271 0.000 2.329 194 L HA 0.319 4.657 4.340 -0.004 0.000 0.279 194 L C 0.514 177.137 176.870 -0.413 0.000 1.014 194 L CA -0.728 53.916 54.840 -0.327 0.000 0.814 194 L CB 1.649 43.525 42.059 -0.305 0.000 1.257 194 L HN -0.036 nan 8.230 nan 0.000 0.424 195 H N 3.890 122.837 119.070 -0.205 0.000 2.690 195 H HA 0.246 4.799 4.556 -0.004 0.000 0.289 195 H C -0.881 174.228 175.328 -0.365 0.000 1.089 195 H CA -0.357 55.577 56.048 -0.191 0.000 1.299 195 H CB 0.542 30.198 29.762 -0.176 0.000 1.405 195 H HN 0.268 nan 8.280 nan 0.000 0.463 196 F N 3.359 123.042 119.950 -0.445 0.000 2.420 196 F HA 0.156 4.681 4.527 -0.004 0.000 0.352 196 F C 0.832 176.339 175.800 -0.488 0.000 1.108 196 F CA -0.565 57.081 58.000 -0.589 0.000 1.162 196 F CB 0.832 39.055 39.000 -1.294 0.000 1.118 196 F HN 0.131 nan 8.300 nan 0.000 0.510 197 K N 5.894 126.202 120.400 -0.153 0.000 2.292 197 K HA 0.326 4.643 4.320 -0.004 0.000 0.270 197 K C -0.541 176.055 176.600 -0.008 0.000 1.062 197 K CA -0.235 55.994 56.287 -0.096 0.000 0.916 197 K CB 1.594 34.052 32.500 -0.070 0.000 1.166 197 K HN 0.744 nan 8.250 nan 0.000 0.458 198 M N 3.677 123.249 119.600 -0.045 0.000 2.268 198 M HA 0.427 4.905 4.480 -0.004 0.000 0.344 198 M C -1.496 174.696 176.300 -0.180 0.000 1.106 198 M CA -0.631 54.704 55.300 0.057 0.000 1.010 198 M CB 0.647 33.393 32.600 0.243 0.000 1.649 198 M HN 0.372 nan 8.290 nan 0.000 0.443 199 F N 2.983 122.988 119.950 0.092 0.000 2.426 199 F HA 0.357 4.881 4.527 -0.004 0.000 0.348 199 F C -0.220 175.579 175.800 -0.001 0.000 1.124 199 F CA -0.737 57.291 58.000 0.047 0.000 1.008 199 F CB 1.159 40.182 39.000 0.038 0.000 1.139 199 F HN 0.489 nan 8.300 nan 0.000 0.452 200 D N 3.337 123.814 120.400 0.129 0.000 2.217 200 D HA 0.539 5.177 4.640 -0.004 0.000 0.243 200 D C -1.000 175.332 176.300 0.054 0.000 1.054 200 D CA -0.299 53.734 54.000 0.055 0.000 0.838 200 D CB 1.754 42.578 40.800 0.039 0.000 1.162 200 D HN 0.341 nan 8.370 nan 0.000 0.472 201 V N 0.642 120.553 119.914 -0.005 0.000 3.126 201 V HA 0.970 5.087 4.120 -0.004 0.000 0.314 201 V C 0.409 176.588 176.094 0.142 0.000 1.138 201 V CA -0.833 61.491 62.300 0.041 0.000 1.034 201 V CB 1.405 33.114 31.823 -0.189 0.000 1.075 201 V HN 0.537 nan 8.190 nan 0.000 0.442 202 G N -0.465 108.494 108.800 0.265 0.000 2.395 202 G HA2 0.655 4.612 3.960 -0.004 0.000 0.283 202 G HA3 0.655 4.612 3.960 -0.004 0.000 0.283 202 G C 0.517 175.717 174.900 0.500 0.000 1.178 202 G CA 0.353 45.618 45.100 0.276 0.000 0.837 202 G HN 2.149 nan 8.290 nan 0.000 0.518 203 G N 1.121 110.186 108.800 0.441 0.000 2.731 203 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 203 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 203 G C -0.030 174.966 174.900 0.160 0.000 1.349 203 G CA -0.194 45.048 45.100 0.237 0.000 1.225 203 G HN 0.869 nan 8.290 nan 0.000 0.526 204 Q N 1.068 120.925 119.800 0.095 0.000 2.368 204 Q HA 0.692 5.029 4.340 -0.004 0.000 0.237 204 Q C 1.744 177.727 176.000 -0.028 0.000 0.987 204 Q CA 0.046 55.874 55.803 0.041 0.000 0.896 204 Q CB 0.518 29.282 28.738 0.043 0.000 1.241 204 Q HN 0.570 nan 8.270 nan 0.000 0.485 205 R N 0.233 120.709 120.500 -0.039 0.000 2.159 205 R HA -0.272 4.066 4.340 -0.004 0.000 0.252 205 R C 2.025 178.264 176.300 -0.102 0.000 1.144 205 R CA 2.017 58.067 56.100 -0.083 0.000 0.961 205 R CB -0.673 29.603 30.300 -0.040 0.000 0.877 205 R HN 0.853 nan 8.270 nan 0.000 0.444 206 S N 0.685 116.355 115.700 -0.051 0.000 2.400 206 S HA -0.136 4.332 4.470 -0.004 0.000 0.232 206 S C 1.580 176.152 174.600 -0.047 0.000 1.025 206 S CA 1.113 59.291 58.200 -0.037 0.000 0.993 206 S CB -0.064 63.134 63.200 -0.003 0.000 0.808 206 S HN 0.285 nan 8.310 nan 0.000 0.478 207 E N 1.157 121.328 120.200 -0.047 0.000 2.371 207 E HA 0.092 4.440 4.350 -0.004 0.000 0.194 207 E C 2.192 178.680 176.600 -0.186 0.000 1.012 207 E CA 0.174 56.572 56.400 -0.003 0.000 0.860 207 E CB -0.172 29.610 29.700 0.135 0.000 0.811 207 E HN 0.647 nan 8.360 nan 0.000 0.502 208 R N 1.145 121.357 120.500 -0.481 0.000 2.115 208 R HA -0.025 4.313 4.340 -0.004 0.000 0.226 208 R C 2.074 178.007 176.300 -0.611 0.000 1.100 208 R CA 0.685 56.120 56.100 -1.109 0.000 0.980 208 R CB -0.270 29.416 30.300 -1.023 0.000 0.875 208 R HN 0.164 nan 8.270 nan 0.000 0.445 209 K N 1.248 121.468 120.400 -0.299 0.000 2.286 209 K HA -0.168 4.150 4.320 -0.004 0.000 0.203 209 K C 1.511 178.018 176.600 -0.154 0.000 1.045 209 K CA 1.395 57.576 56.287 -0.176 0.000 0.935 209 K CB -0.144 32.297 32.500 -0.099 0.000 0.737 209 K HN 0.199 nan 8.250 nan 0.000 0.460 210 K N -0.511 119.847 120.400 -0.070 0.000 2.426 210 K HA -0.010 4.308 4.320 -0.004 0.000 0.193 210 K C 1.332 177.980 176.600 0.081 0.000 1.028 210 K CA 0.256 56.576 56.287 0.055 0.000 1.047 210 K CB 0.098 32.709 32.500 0.185 0.000 0.821 210 K HN 0.153 nan 8.250 nan 0.000 0.513 211 W N 1.870 122.996 121.300 -0.289 0.000 2.402 211 W HA -0.056 4.602 4.660 -0.004 0.000 0.286 211 W C 1.751 177.646 176.519 -1.041 0.000 1.221 211 W CA 0.216 57.282 57.345 -0.465 0.000 1.257 211 W CB -0.664 28.594 29.460 -0.336 0.000 1.120 211 W HN 0.071 nan 8.180 nan 0.000 0.551 212 I N -2.154 117.924 120.570 -0.819 0.000 2.315 212 I HA -0.301 3.867 4.170 -0.004 0.000 0.251 212 I C 1.742 177.582 176.117 -0.462 0.000 1.125 212 I CA 1.960 62.770 61.300 -0.817 0.000 1.392 212 I CB -1.261 36.447 38.000 -0.487 0.000 1.065 212 I HN 0.015 nan 8.210 nan 0.000 0.424 213 H N -0.264 118.684 119.070 -0.203 0.000 2.559 213 H HA 0.054 4.607 4.556 -0.004 0.000 0.273 213 H C 1.829 177.077 175.328 -0.134 0.000 1.000 213 H CA 0.785 56.761 56.048 -0.120 0.000 1.195 213 H CB 0.048 29.774 29.762 -0.061 0.000 1.368 213 H HN 0.454 nan 8.280 nan 0.000 0.592 214 C N -0.660 118.600 119.300 -0.066 0.000 2.912 214 C HA 0.091 4.548 4.460 -0.004 0.000 0.274 214 C C 1.900 176.941 174.990 0.084 0.000 1.248 214 C CA -0.196 58.731 59.018 -0.152 0.000 1.694 214 C CB -0.861 26.815 27.740 -0.105 0.000 2.024 214 C HN 0.608 nan 8.230 nan 0.000 0.605 215 F N 1.298 121.220 119.950 -0.047 0.000 2.780 215 F HA 0.042 4.567 4.527 -0.004 0.000 0.299 215 F C 1.353 177.139 175.800 -0.023 0.000 1.146 215 F CA 0.121 58.172 58.000 0.085 0.000 1.428 215 F CB 0.161 39.198 39.000 0.062 0.000 1.115 215 F HN 0.331 nan 8.300 nan 0.000 0.583 216 E N 0.280 120.505 120.200 0.043 0.000 2.259 216 E HA 0.289 4.636 4.350 -0.004 0.000 0.281 216 E C 0.745 177.351 176.600 0.010 0.000 1.027 216 E CA 0.249 56.621 56.400 -0.046 0.000 0.838 216 E CB 1.011 30.656 29.700 -0.091 0.000 1.066 216 E HN 0.307 nan 8.360 nan 0.000 0.401 217 G N 3.185 112.001 108.800 0.026 0.000 2.273 217 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.280 217 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.280 217 G C -0.013 174.924 174.900 0.062 0.000 1.047 217 G CA 0.268 45.391 45.100 0.039 0.000 0.869 217 G HN 0.419 nan 8.290 nan 0.000 0.502 218 V N 0.427 120.411 119.914 0.117 0.000 2.488 218 V HA 0.348 4.465 4.120 -0.004 0.000 0.277 218 V C 1.645 177.780 176.094 0.069 0.000 1.046 218 V CA 0.715 63.073 62.300 0.096 0.000 0.986 218 V CB 1.269 33.162 31.823 0.116 0.000 0.989 218 V HN 0.441 nan 8.190 nan 0.000 0.475 219 T N 3.130 117.702 114.554 0.029 0.000 2.976 219 T HA 0.317 4.665 4.350 -0.004 0.000 0.257 219 T C 0.537 175.240 174.700 0.005 0.000 1.051 219 T CA 1.030 63.135 62.100 0.007 0.000 1.141 219 T CB 0.293 69.138 68.868 -0.038 0.000 0.881 219 T HN 0.847 nan 8.240 nan 0.000 0.461 220 A N 0.425 123.247 122.820 0.003 0.000 2.574 220 A HA 0.744 5.062 4.320 -0.004 0.000 0.297 220 A C -1.657 175.903 177.584 -0.040 0.000 1.062 220 A CA -0.723 51.314 52.037 0.000 0.000 0.686 220 A CB 1.195 20.219 19.000 0.041 0.000 1.285 220 A HN 0.294 nan 8.150 nan 0.000 0.403 221 I N 2.227 122.752 120.570 -0.075 0.000 2.436 221 I HA 0.376 4.543 4.170 -0.004 0.000 0.289 221 I C -0.777 175.307 176.117 -0.055 0.000 1.010 221 I CA -0.382 60.851 61.300 -0.111 0.000 1.098 221 I CB 1.815 39.683 38.000 -0.220 0.000 1.266 221 I HN 0.515 nan 8.210 nan 0.000 0.434 222 I N 6.385 126.886 120.570 -0.116 0.000 2.297 222 I HA 0.212 4.380 4.170 -0.004 0.000 0.291 222 I C -0.660 175.355 176.117 -0.170 0.000 1.033 222 I CA -0.347 60.783 61.300 -0.282 0.000 1.253 222 I CB 0.666 38.333 38.000 -0.555 0.000 1.396 222 I HN 0.425 nan 8.210 nan 0.000 0.476 223 F N 6.943 126.796 119.950 -0.162 0.000 2.391 223 F HA 0.374 4.899 4.527 -0.004 0.000 0.359 223 F C 0.166 175.913 175.800 -0.087 0.000 1.122 223 F CA -0.341 57.633 58.000 -0.043 0.000 1.120 223 F CB 0.535 39.623 39.000 0.147 0.000 1.142 223 F HN 0.398 nan 8.300 nan 0.000 0.483 224 C N 5.812 124.926 119.300 -0.310 0.000 2.350 224 C HA 0.736 5.194 4.460 -0.004 0.000 0.348 224 C C -0.209 174.710 174.990 -0.117 0.000 1.260 224 C CA -0.840 58.106 59.018 -0.119 0.000 1.966 224 C CB 0.619 28.305 27.740 -0.089 0.000 2.380 224 C HN 0.585 nan 8.230 nan 0.000 0.535 225 V N 2.581 122.475 119.914 -0.034 0.000 2.656 225 V HA 0.665 4.782 4.120 -0.004 0.000 0.307 225 V C 0.180 176.262 176.094 -0.020 0.000 1.051 225 V CA -0.455 61.826 62.300 -0.032 0.000 0.893 225 V CB 1.802 33.472 31.823 -0.255 0.000 0.999 225 V HN 1.024 nan 8.190 nan 0.000 0.426 226 A N 4.382 127.229 122.820 0.045 0.000 2.343 226 A HA 0.550 4.868 4.320 -0.004 0.000 0.305 226 A C 0.965 178.612 177.584 0.106 0.000 1.308 226 A CA -0.271 51.808 52.037 0.070 0.000 0.949 226 A CB 0.040 19.090 19.000 0.083 0.000 1.148 226 A HN 0.933 nan 8.150 nan 0.000 0.545 227 L N 2.347 123.618 121.223 0.079 0.000 2.079 227 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 227 L C 2.554 179.670 176.870 0.411 0.000 1.081 227 L CA 1.940 56.822 54.840 0.070 0.000 0.752 227 L CB -0.185 41.786 42.059 -0.147 0.000 0.896 227 L HN 0.852 nan 8.230 nan 0.000 0.433 228 S N -2.228 113.713 115.700 0.401 0.000 2.607 228 S HA -0.068 4.399 4.470 -0.004 0.000 0.224 228 S C 1.061 175.774 174.600 0.188 0.000 0.969 228 S CA 0.362 58.816 58.200 0.423 0.000 0.927 228 S CB -0.240 63.105 63.200 0.242 0.000 0.772 228 S HN 0.311 nan 8.310 nan 0.000 0.533 229 D N 1.477 121.988 120.400 0.186 0.000 2.349 229 D HA 0.066 4.703 4.640 -0.004 0.000 0.224 229 D C 1.237 177.567 176.300 0.050 0.000 1.029 229 D CA 0.151 54.195 54.000 0.074 0.000 0.879 229 D CB -0.374 40.486 40.800 0.100 0.000 0.906 229 D HN 0.793 nan 8.370 nan 0.000 0.528 230 Y N 0.338 120.708 120.300 0.116 0.000 2.403 230 Y HA -0.072 4.476 4.550 -0.003 0.000 0.291 230 Y C 0.928 176.820 175.900 -0.012 0.000 1.143 230 Y CA 1.016 59.162 58.100 0.076 0.000 1.257 230 Y CB -0.353 38.223 38.460 0.193 0.000 0.984 230 Y HN -0.119 nan 8.280 nan 0.000 0.550 231 D N -0.212 119.870 120.400 -0.531 0.000 2.501 231 D HA 0.172 4.809 4.640 -0.004 0.000 0.224 231 D C -0.064 176.084 176.300 -0.253 0.000 1.202 231 D CA -0.083 53.687 54.000 -0.384 0.000 0.829 231 D CB -0.529 39.958 40.800 -0.521 0.000 1.023 231 D HN 0.407 nan 8.370 nan 0.000 0.499 232 L N -0.248 120.857 121.223 -0.197 0.000 2.335 232 L HA 0.653 4.991 4.340 -0.004 0.000 0.268 232 L C -0.129 176.684 176.870 -0.094 0.000 1.016 232 L CA -1.379 53.379 54.840 -0.137 0.000 0.805 232 L CB 2.099 44.091 42.059 -0.110 0.000 1.311 232 L HN -0.236 nan 8.230 nan 0.000 0.456 233 V N 0.978 120.852 119.914 -0.065 0.000 2.864 233 V HA 0.359 4.476 4.120 -0.004 0.000 0.314 233 V C 0.037 176.126 176.094 -0.009 0.000 1.073 233 V CA -0.833 61.444 62.300 -0.038 0.000 0.956 233 V CB 2.207 34.011 31.823 -0.030 0.000 1.023 233 V HN 0.454 nan 8.190 nan 0.000 0.435 234 L N 2.676 123.904 121.223 0.008 0.000 2.540 234 L HA 0.103 4.441 4.340 -0.004 0.000 0.276 234 L C 1.758 178.643 176.870 0.026 0.000 1.212 234 L CA 0.415 55.270 54.840 0.025 0.000 0.893 234 L CB 0.447 42.526 42.059 0.033 0.000 1.138 234 L HN 0.916 nan 8.230 nan 0.000 0.491 235 A N 3.334 126.173 122.820 0.033 0.000 1.978 235 A HA -0.152 4.166 4.320 -0.004 0.000 0.220 235 A C 1.935 179.541 177.584 0.036 0.000 1.170 235 A CA 1.613 53.673 52.037 0.038 0.000 0.636 235 A CB -0.361 18.666 19.000 0.045 0.000 0.810 235 A HN 0.888 nan 8.150 nan 0.000 0.448 236 E N -0.803 119.417 120.200 0.034 0.000 2.489 236 E HA -0.009 4.339 4.350 -0.004 0.000 0.193 236 E C -0.744 175.871 176.600 0.025 0.000 1.057 236 E CA 0.669 57.086 56.400 0.029 0.000 0.866 236 E CB 0.045 29.760 29.700 0.025 0.000 0.916 236 E HN 0.376 nan 8.360 nan 0.000 0.500 237 D N -0.200 120.215 120.400 0.026 0.000 2.312 237 D HA 0.111 4.749 4.640 -0.004 0.000 0.229 237 D C 0.437 176.749 176.300 0.021 0.000 1.337 237 D CA 0.499 54.513 54.000 0.023 0.000 0.964 237 D CB 0.904 41.718 40.800 0.024 0.000 1.456 237 D HN 0.003 nan 8.370 nan 0.000 0.547 238 E N 2.320 122.532 120.200 0.020 0.000 2.401 238 E HA -0.149 4.198 4.350 -0.004 0.000 0.199 238 E C 1.047 177.653 176.600 0.011 0.000 1.023 238 E CA 1.024 57.434 56.400 0.017 0.000 0.859 238 E CB -0.233 29.480 29.700 0.022 0.000 0.780 238 E HN 0.454 nan 8.360 nan 0.000 0.523 239 E N -1.609 118.600 120.200 0.014 0.000 2.474 239 E HA 0.166 4.513 4.350 -0.004 0.000 0.194 239 E C 0.113 176.722 176.600 0.016 0.000 1.041 239 E CA 0.074 56.483 56.400 0.014 0.000 0.874 239 E CB 0.397 30.109 29.700 0.020 0.000 0.914 239 E HN 0.526 nan 8.360 nan 0.000 0.498 240 M N 1.913 121.522 119.600 0.015 0.000 2.167 240 M HA 0.194 4.671 4.480 -0.004 0.000 0.333 240 M C -0.501 175.792 176.300 -0.012 0.000 1.030 240 M CA -0.575 54.739 55.300 0.023 0.000 0.963 240 M CB 1.154 33.780 32.600 0.043 0.000 1.589 240 M HN -0.267 nan 8.290 nan 0.000 0.431 241 N N 4.033 122.690 118.700 -0.072 0.000 2.447 241 N HA 0.031 4.769 4.740 -0.004 0.000 0.263 241 N C 0.390 175.855 175.510 -0.075 0.000 1.226 241 N CA 0.451 53.394 53.050 -0.179 0.000 0.906 241 N CB 0.794 38.948 38.487 -0.555 0.000 1.060 241 N HN 0.823 nan 8.380 nan 0.000 0.468 242 R N 2.647 123.125 120.500 -0.036 0.000 2.105 242 R HA -0.193 4.144 4.340 -0.004 0.000 0.239 242 R C 1.758 178.126 176.300 0.113 0.000 1.135 242 R CA 1.538 57.665 56.100 0.045 0.000 0.967 242 R CB -0.186 30.138 30.300 0.040 0.000 0.861 242 R HN 0.622 nan 8.270 nan 0.000 0.442 243 M N -0.331 119.327 119.600 0.098 0.000 2.236 243 M HA -0.081 4.397 4.480 -0.004 0.000 0.266 243 M C 1.610 178.066 176.300 0.260 0.000 1.070 243 M CA 1.721 57.154 55.300 0.222 0.000 1.137 243 M CB -0.141 32.589 32.600 0.218 0.000 1.378 243 M HN 0.163 nan 8.290 nan 0.000 0.426 244 H N -1.199 117.888 119.070 0.028 0.000 2.387 244 H HA -0.169 4.385 4.556 -0.004 0.000 0.299 244 H C 1.876 177.237 175.328 0.054 0.000 1.099 244 H CA 1.312 57.362 56.048 0.004 0.000 1.315 244 H CB 0.059 29.813 29.762 -0.014 0.000 1.380 244 H HN 0.456 nan 8.280 nan 0.000 0.513 245 E N 0.806 121.135 120.200 0.216 0.000 2.031 245 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 245 E C 2.547 179.297 176.600 0.249 0.000 0.994 245 E CA 1.304 57.815 56.400 0.185 0.000 0.800 245 E CB -0.191 29.599 29.700 0.150 0.000 0.752 245 E HN 0.178 nan 8.360 nan 0.000 0.447 246 S N -0.801 115.090 115.700 0.317 0.000 2.370 246 S HA -0.219 4.248 4.470 -0.004 0.000 0.226 246 S C 2.032 176.948 174.600 0.527 0.000 1.033 246 S CA 1.726 60.224 58.200 0.496 0.000 1.011 246 S CB -0.284 63.242 63.200 0.544 0.000 0.852 246 S HN 0.334 nan 8.310 nan 0.000 0.457 247 M N 1.198 120.946 119.600 0.247 0.000 2.067 247 M HA -0.100 4.378 4.480 -0.004 0.000 0.260 247 M C 2.782 179.120 176.300 0.063 0.000 1.069 247 M CA 2.205 57.454 55.300 -0.086 0.000 1.117 247 M CB -0.695 31.718 32.600 -0.312 0.000 1.334 247 M HN 0.504 nan 8.290 nan 0.000 0.407 248 K N 0.204 120.655 120.400 0.085 0.000 2.103 248 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 248 K C 1.728 178.408 176.600 0.133 0.000 1.048 248 K CA 1.711 58.044 56.287 0.077 0.000 0.930 248 K CB -1.366 31.175 32.500 0.070 0.000 0.716 248 K HN 0.315 nan 8.250 nan 0.000 0.444 249 L N -0.850 120.522 121.223 0.249 0.000 2.072 249 L HA 0.182 4.519 4.340 -0.004 0.000 0.205 249 L C 2.283 179.344 176.870 0.319 0.000 1.079 249 L CA 1.543 56.594 54.840 0.353 0.000 0.752 249 L CB -0.511 41.868 42.059 0.534 0.000 0.906 249 L HN 0.441 nan 8.230 nan 0.000 0.436 250 F N 0.488 120.435 119.950 -0.005 0.000 2.171 250 F HA -0.202 4.322 4.527 -0.004 0.000 0.300 250 F C 2.303 177.992 175.800 -0.186 0.000 1.090 250 F CA 1.828 59.542 58.000 -0.477 0.000 1.293 250 F CB -0.452 38.259 39.000 -0.482 0.000 1.013 250 F HN 0.297 nan 8.300 nan 0.000 0.486 251 D N -0.638 119.689 120.400 -0.123 0.000 2.123 251 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 251 D C 2.404 178.593 176.300 -0.185 0.000 0.992 251 D CA 1.625 55.512 54.000 -0.189 0.000 0.833 251 D CB -0.421 40.333 40.800 -0.077 0.000 0.954 251 D HN 0.318 nan 8.370 nan 0.000 0.455 252 S N -0.936 114.724 115.700 -0.066 0.000 2.356 252 S HA -0.092 4.375 4.470 -0.004 0.000 0.223 252 S C 2.035 176.637 174.600 0.004 0.000 1.032 252 S CA 0.845 59.041 58.200 -0.007 0.000 1.005 252 S CB -0.212 63.042 63.200 0.090 0.000 0.867 252 S HN 0.210 nan 8.310 nan 0.000 0.449 253 I N 1.371 121.963 120.570 0.036 0.000 2.202 253 I HA -0.099 4.069 4.170 -0.004 0.000 0.242 253 I C 2.840 178.931 176.117 -0.042 0.000 1.091 253 I CA 0.745 62.117 61.300 0.120 0.000 1.368 253 I CB -1.962 36.167 38.000 0.215 0.000 1.058 253 I HN 0.475 nan 8.210 nan 0.000 0.410 254 C N 1.865 120.911 119.300 -0.423 0.000 2.413 254 C HA -0.146 4.311 4.460 -0.004 0.000 0.277 254 C C 2.271 177.123 174.990 -0.230 0.000 1.265 254 C CA 1.157 59.880 59.018 -0.491 0.000 1.752 254 C CB -1.171 25.962 27.740 -1.013 0.000 1.998 254 C HN 0.502 nan 8.230 nan 0.000 0.489 255 N N 0.675 119.249 118.700 -0.209 0.000 2.236 255 N HA 0.067 4.804 4.740 -0.004 0.000 0.196 255 N C -0.077 175.334 175.510 -0.165 0.000 1.114 255 N CA 0.060 53.012 53.050 -0.163 0.000 0.859 255 N CB -0.516 37.873 38.487 -0.165 0.000 0.982 255 N HN 0.579 nan 8.380 nan 0.000 0.493 256 N N 2.233 120.841 118.700 -0.154 0.000 2.454 256 N HA -0.055 4.682 4.740 -0.004 0.000 0.260 256 N C 1.233 176.487 175.510 -0.427 0.000 1.218 256 N CA 0.225 53.076 53.050 -0.331 0.000 0.904 256 N CB 0.959 39.223 38.487 -0.371 0.000 1.065 256 N HN 0.259 nan 8.380 nan 0.000 0.462 257 K N 2.861 122.907 120.400 -0.590 0.000 2.280 257 K HA -0.112 4.206 4.320 -0.004 0.000 0.202 257 K C 1.232 177.619 176.600 -0.355 0.000 1.047 257 K CA 1.017 57.024 56.287 -0.468 0.000 0.942 257 K CB -0.159 32.041 32.500 -0.501 0.000 0.739 257 K HN 0.609 nan 8.250 nan 0.000 0.457 258 W N 0.188 121.200 121.300 -0.481 0.000 2.525 258 W HA 0.001 4.658 4.660 -0.004 0.000 0.259 258 W C 0.506 176.744 176.519 -0.469 0.000 1.253 258 W CA -0.625 56.362 57.345 -0.598 0.000 1.262 258 W CB -0.035 28.846 29.460 -0.965 0.000 1.122 258 W HN -0.028 nan 8.180 nan 0.000 0.607 259 F N -0.701 119.280 119.950 0.051 0.000 2.668 259 F HA 0.214 4.738 4.527 -0.004 0.000 0.301 259 F C 1.676 177.467 175.800 -0.015 0.000 1.106 259 F CA -0.617 57.380 58.000 -0.005 0.000 1.289 259 F CB -1.115 37.842 39.000 -0.072 0.000 1.006 259 F HN -0.298 nan 8.300 nan 0.000 0.535 260 T N -0.866 113.749 114.554 0.101 0.000 2.759 260 T HA -0.221 4.127 4.350 -0.004 0.000 0.269 260 T C 1.412 176.156 174.700 0.073 0.000 1.042 260 T CA 1.934 64.067 62.100 0.054 0.000 1.140 260 T CB -0.081 68.797 68.868 0.017 0.000 0.864 260 T HN 0.098 nan 8.240 nan 0.000 0.455 261 D N 0.909 121.367 120.400 0.097 0.000 2.388 261 D HA 0.119 4.756 4.640 -0.004 0.000 0.221 261 D C -0.347 176.010 176.300 0.096 0.000 1.133 261 D CA 0.033 54.083 54.000 0.083 0.000 0.831 261 D CB 0.129 40.970 40.800 0.068 0.000 0.962 261 D HN 0.213 nan 8.370 nan 0.000 0.502 262 T N -0.056 114.575 114.554 0.128 0.000 2.829 262 T HA 0.324 4.672 4.350 -0.004 0.000 0.282 262 T C 0.053 174.810 174.700 0.096 0.000 0.990 262 T CA -0.502 61.661 62.100 0.105 0.000 1.028 262 T CB 1.608 70.550 68.868 0.124 0.000 0.951 262 T HN -0.189 nan 8.240 nan 0.000 0.460 263 S N 3.585 119.335 115.700 0.083 0.000 2.465 263 S HA 0.227 4.695 4.470 -0.004 0.000 0.280 263 S C 0.293 174.983 174.600 0.149 0.000 1.232 263 S CA -0.602 57.688 58.200 0.149 0.000 1.066 263 S CB -0.184 63.044 63.200 0.047 0.000 0.929 263 S HN 0.426 nan 8.310 nan 0.000 0.494 264 I N 4.939 125.641 120.570 0.221 0.000 2.297 264 I HA 0.316 4.484 4.170 -0.004 0.000 0.291 264 I C -0.324 175.973 176.117 0.299 0.000 1.033 264 I CA -0.447 60.962 61.300 0.183 0.000 1.253 264 I CB 0.419 38.498 38.000 0.132 0.000 1.396 264 I HN 0.396 nan 8.210 nan 0.000 0.476 265 I N 7.358 128.066 120.570 0.230 0.000 2.441 265 I HA 0.353 4.521 4.170 -0.004 0.000 0.295 265 I C -0.325 175.891 176.117 0.166 0.000 0.994 265 I CA -0.632 60.814 61.300 0.244 0.000 1.144 265 I CB 1.757 39.840 38.000 0.138 0.000 1.314 265 I HN 0.302 nan 8.210 nan 0.000 0.445 266 L N 6.963 128.299 121.223 0.188 0.000 2.319 266 L HA 0.578 4.915 4.340 -0.004 0.000 0.281 266 L C -1.499 175.509 176.870 0.229 0.000 1.005 266 L CA -0.068 54.809 54.840 0.061 0.000 0.828 266 L CB 0.641 42.581 42.059 -0.198 0.000 1.227 266 L HN 0.201 nan 8.230 nan 0.000 0.415 267 F N 6.219 126.132 119.950 -0.061 0.000 2.335 267 F HA 0.375 4.899 4.527 -0.004 0.000 0.365 267 F C 0.022 175.686 175.800 -0.226 0.000 1.122 267 F CA -0.994 56.950 58.000 -0.093 0.000 1.151 267 F CB 0.747 39.731 39.000 -0.027 0.000 1.282 267 F HN 0.282 nan 8.300 nan 0.000 0.513 268 L N 4.403 125.474 121.223 -0.253 0.000 2.401 268 L HA 0.179 4.517 4.340 -0.004 0.000 0.283 268 L C 0.371 177.133 176.870 -0.181 0.000 1.151 268 L CA -0.194 54.406 54.840 -0.401 0.000 0.942 268 L CB -0.248 41.296 42.059 -0.858 0.000 1.283 268 L HN 0.468 nan 8.230 nan 0.000 0.442 269 N N 2.410 121.073 118.700 -0.063 0.000 2.478 269 N HA 0.274 5.012 4.740 -0.004 0.000 0.275 269 N C -0.090 175.450 175.510 0.050 0.000 1.221 269 N CA -0.526 52.531 53.050 0.011 0.000 0.979 269 N CB 0.811 39.325 38.487 0.046 0.000 1.202 269 N HN 0.323 nan 8.380 nan 0.000 0.564 270 K N -0.822 119.617 120.400 0.064 0.000 3.129 270 K HA -0.230 4.088 4.320 -0.004 0.000 0.273 270 K C 0.603 177.304 176.600 0.169 0.000 1.123 270 K CA 0.950 57.294 56.287 0.094 0.000 0.800 270 K CB -1.045 31.512 32.500 0.095 0.000 1.238 270 K HN 0.713 nan 8.250 nan 0.000 0.492 271 K N 0.440 120.954 120.400 0.190 0.000 2.148 271 K HA -0.198 4.120 4.320 -0.004 0.000 0.204 271 K C 1.377 178.096 176.600 0.199 0.000 1.050 271 K CA 1.944 58.421 56.287 0.317 0.000 0.942 271 K CB -0.045 32.696 32.500 0.402 0.000 0.724 271 K HN 0.359 nan 8.250 nan 0.000 0.446 272 D N 2.181 122.638 120.400 0.096 0.000 2.117 272 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 272 D C 2.155 178.457 176.300 0.003 0.000 0.987 272 D CA 1.160 55.161 54.000 0.002 0.000 0.829 272 D CB -0.564 40.238 40.800 0.005 0.000 0.961 272 D HN 0.351 nan 8.370 nan 0.000 0.460 273 L N -0.987 120.277 121.223 0.068 0.000 2.093 273 L HA -0.061 4.276 4.340 -0.004 0.000 0.208 273 L C 2.631 179.570 176.870 0.116 0.000 1.085 273 L CA 0.782 55.668 54.840 0.077 0.000 0.755 273 L CB -0.502 41.611 42.059 0.091 0.000 0.904 273 L HN -0.065 nan 8.230 nan 0.000 0.435 274 F N 1.193 121.171 119.950 0.047 0.000 2.134 274 F HA -0.245 4.279 4.527 -0.004 0.000 0.299 274 F C 2.587 178.377 175.800 -0.016 0.000 1.097 274 F CA 1.940 60.007 58.000 0.112 0.000 1.264 274 F CB -0.157 38.962 39.000 0.198 0.000 1.001 274 F HN 0.106 nan 8.300 nan 0.000 0.479 275 E N -0.107 119.957 120.200 -0.227 0.000 2.118 275 E HA -0.235 4.112 4.350 -0.004 0.000 0.195 275 E C 1.952 178.351 176.600 -0.334 0.000 0.992 275 E CA 1.551 57.583 56.400 -0.613 0.000 0.804 275 E CB -0.169 28.939 29.700 -0.987 0.000 0.741 275 E HN 0.444 nan 8.360 nan 0.000 0.458 276 E N 0.226 120.308 120.200 -0.198 0.000 2.216 276 E HA -0.129 4.218 4.350 -0.004 0.000 0.192 276 E C 1.820 178.357 176.600 -0.106 0.000 0.988 276 E CA 0.730 57.060 56.400 -0.116 0.000 0.834 276 E CB 0.048 29.718 29.700 -0.051 0.000 0.772 276 E HN 0.205 nan 8.360 nan 0.000 0.479 277 K N 0.404 120.730 120.400 -0.123 0.000 2.211 277 K HA -0.002 4.316 4.320 -0.004 0.000 0.201 277 K C 1.997 178.554 176.600 -0.070 0.000 1.052 277 K CA 0.106 56.348 56.287 -0.075 0.000 0.973 277 K CB 0.045 32.540 32.500 -0.008 0.000 0.766 277 K HN -0.075 nan 8.250 nan 0.000 0.466 278 I N 1.540 121.963 120.570 -0.245 0.000 2.614 278 I HA -0.230 3.938 4.170 -0.004 0.000 0.258 278 I C 1.540 177.594 176.117 -0.106 0.000 1.189 278 I CA 1.266 62.409 61.300 -0.263 0.000 1.462 278 I CB -0.036 37.580 38.000 -0.640 0.000 1.092 278 I HN -0.087 nan 8.210 nan 0.000 0.442 279 K N 0.231 120.575 120.400 -0.094 0.000 2.057 279 K HA -0.103 4.214 4.320 -0.004 0.000 0.207 279 K C 2.061 178.648 176.600 -0.022 0.000 1.049 279 K CA 1.640 57.900 56.287 -0.045 0.000 0.931 279 K CB -0.604 31.869 32.500 -0.046 0.000 0.714 279 K HN 0.543 nan 8.250 nan 0.000 0.440 280 K N -0.125 120.261 120.400 -0.024 0.000 2.211 280 K HA 0.135 4.452 4.320 -0.004 0.000 0.201 280 K C 1.021 177.622 176.600 0.002 0.000 1.052 280 K CA 0.595 56.871 56.287 -0.018 0.000 0.973 280 K CB 0.462 32.938 32.500 -0.039 0.000 0.766 280 K HN 0.129 nan 8.250 nan 0.000 0.466 281 S N 1.719 117.441 115.700 0.037 0.000 2.779 281 S HA 0.352 4.819 4.470 -0.004 0.000 0.293 281 S C -2.889 171.831 174.600 0.200 0.000 1.150 281 S CA -1.805 56.438 58.200 0.073 0.000 1.057 281 S CB 1.214 64.412 63.200 -0.003 0.000 1.021 281 S HN -0.192 nan 8.310 nan 0.000 0.485 282 P HA 0.189 nan 4.420 nan 0.000 0.275 282 P C 0.780 178.245 177.300 0.274 0.000 1.227 282 P CA -0.637 62.570 63.100 0.178 0.000 0.781 282 P CB 0.590 32.367 31.700 0.129 0.000 0.906 283 L N 3.262 124.588 121.223 0.171 0.000 2.265 283 L HA -0.118 4.219 4.340 -0.004 0.000 0.215 283 L C 1.877 178.893 176.870 0.244 0.000 1.117 283 L CA 2.209 57.107 54.840 0.096 0.000 0.782 283 L CB -1.662 40.287 42.059 -0.183 0.000 0.914 283 L HN 0.433 nan 8.230 nan 0.000 0.441 284 T N -3.556 111.153 114.554 0.258 0.000 2.977 284 T HA -0.176 4.172 4.350 -0.004 0.000 0.271 284 T C 1.938 176.750 174.700 0.186 0.000 1.105 284 T CA 1.403 63.649 62.100 0.243 0.000 1.116 284 T CB -0.771 68.210 68.868 0.189 0.000 0.878 284 T HN 0.400 nan 8.240 nan 0.000 0.509 285 I N 0.328 121.001 120.570 0.171 0.000 2.335 285 I HA -0.145 4.022 4.170 -0.004 0.000 0.251 285 I C 2.849 179.003 176.117 0.063 0.000 1.129 285 I CA 0.909 62.272 61.300 0.104 0.000 1.402 285 I CB -0.412 37.634 38.000 0.077 0.000 1.069 285 I HN 0.449 nan 8.210 nan 0.000 0.424 286 C N -0.601 118.754 119.300 0.091 0.000 2.513 286 C HA 0.052 4.509 4.460 -0.004 0.000 0.292 286 C C 0.714 175.654 174.990 -0.083 0.000 1.359 286 C CA -0.104 58.859 59.018 -0.092 0.000 1.778 286 C CB -0.289 27.377 27.740 -0.124 0.000 2.180 286 C HN 0.351 nan 8.230 nan 0.000 0.509 287 Y N 1.235 121.696 120.300 0.268 0.000 2.805 287 Y HA 0.356 4.904 4.550 -0.004 0.000 0.339 287 Y C -1.824 174.207 175.900 0.219 0.000 1.012 287 Y CA -2.376 55.884 58.100 0.266 0.000 1.262 287 Y CB 0.302 38.942 38.460 0.299 0.000 1.100 287 Y HN 0.212 nan 8.280 nan 0.000 0.559 288 P HA -0.159 nan 4.420 nan 0.000 0.219 288 P C 1.466 178.879 177.300 0.188 0.000 1.146 288 P CA 2.073 65.294 63.100 0.202 0.000 0.808 288 P CB 0.381 32.172 31.700 0.153 0.000 0.779 289 E N -1.318 119.018 120.200 0.227 0.000 2.435 289 E HA -0.122 4.226 4.350 -0.004 0.000 0.195 289 E C 0.479 177.170 176.600 0.152 0.000 1.029 289 E CA -0.218 56.287 56.400 0.174 0.000 0.865 289 E CB -1.405 28.405 29.700 0.184 0.000 0.833 289 E HN 0.269 nan 8.360 nan 0.000 0.510 290 Y N 0.988 121.302 120.300 0.023 0.000 2.745 290 Y HA 0.266 4.813 4.550 -0.004 0.000 0.335 290 Y C 1.443 177.248 175.900 -0.158 0.000 1.212 290 Y CA -0.210 57.752 58.100 -0.230 0.000 1.535 290 Y CB 0.526 38.806 38.460 -0.300 0.000 1.220 290 Y HN 0.078 nan 8.280 nan 0.000 0.531 291 A N 4.791 127.222 122.820 -0.647 0.000 2.303 291 A HA 0.362 4.680 4.320 -0.004 0.000 0.217 291 A C 1.254 178.437 177.584 -0.669 0.000 1.205 291 A CA 0.449 52.196 52.037 -0.483 0.000 0.875 291 A CB -0.526 18.326 19.000 -0.246 0.000 0.910 291 A HN 0.859 nan 8.150 nan 0.000 0.501 292 G N -0.021 107.969 108.800 -1.351 0.000 2.543 292 G HA2 0.430 4.388 3.960 -0.004 0.000 0.290 292 G HA3 0.430 4.388 3.960 -0.004 0.000 0.290 292 G C 0.304 174.868 174.900 -0.559 0.000 1.310 292 G CA 0.361 44.931 45.100 -0.884 0.000 1.025 292 G HN 0.595 nan 8.290 nan 0.000 0.502 293 S N -0.559 115.055 115.700 -0.143 0.000 2.601 293 S HA 0.198 4.665 4.470 -0.004 0.000 0.271 293 S C 0.098 174.789 174.600 0.152 0.000 1.305 293 S CA -0.795 57.407 58.200 0.003 0.000 1.022 293 S CB 1.143 64.351 63.200 0.012 0.000 0.940 293 S HN 0.398 nan 8.310 nan 0.000 0.525 294 N N 2.726 121.494 118.700 0.114 0.000 3.124 294 N HA 0.203 4.940 4.740 -0.004 0.000 0.284 294 N C -0.367 175.180 175.510 0.061 0.000 1.209 294 N CA 0.017 53.129 53.050 0.103 0.000 1.149 294 N CB 0.136 38.662 38.487 0.065 0.000 1.434 294 N HN 0.840 nan 8.380 nan 0.000 0.529 295 T N -2.643 111.965 114.554 0.091 0.000 2.887 295 T HA 0.170 4.518 4.350 -0.004 0.000 0.288 295 T C 1.070 175.862 174.700 0.154 0.000 1.021 295 T CA -0.726 61.429 62.100 0.093 0.000 1.000 295 T CB 1.627 70.543 68.868 0.079 0.000 1.034 295 T HN 0.181 nan 8.240 nan 0.000 0.467 296 Y N 2.478 122.786 120.300 0.013 0.000 2.114 296 Y HA -0.186 4.362 4.550 -0.004 0.000 0.282 296 Y C 2.255 178.229 175.900 0.124 0.000 1.165 296 Y CA 2.315 60.461 58.100 0.077 0.000 1.148 296 Y CB -0.349 38.141 38.460 0.049 0.000 0.972 296 Y HN 0.798 nan 8.280 nan 0.000 0.504 297 E N 0.042 120.208 120.200 -0.056 0.000 2.112 297 E HA -0.184 4.164 4.350 -0.004 0.000 0.190 297 E C 2.070 178.624 176.600 -0.078 0.000 0.979 297 E CA 1.297 57.563 56.400 -0.223 0.000 0.814 297 E CB -0.674 28.895 29.700 -0.219 0.000 0.762 297 E HN 0.716 nan 8.360 nan 0.000 0.460 298 E N 1.262 121.486 120.200 0.039 0.000 2.046 298 E HA -0.077 4.271 4.350 -0.004 0.000 0.190 298 E C 2.101 178.799 176.600 0.163 0.000 0.982 298 E CA 1.055 57.521 56.400 0.110 0.000 0.800 298 E CB -0.065 29.725 29.700 0.149 0.000 0.756 298 E HN 0.232 nan 8.360 nan 0.000 0.449 299 A N 1.094 124.016 122.820 0.170 0.000 1.933 299 A HA -0.083 4.234 4.320 -0.004 0.000 0.218 299 A C 2.357 180.039 177.584 0.164 0.000 1.175 299 A CA 1.679 53.769 52.037 0.087 0.000 0.628 299 A CB -0.712 18.370 19.000 0.137 0.000 0.814 299 A HN 0.407 nan 8.150 nan 0.000 0.444 300 A N -0.071 122.858 122.820 0.182 0.000 1.902 300 A HA 0.146 4.463 4.320 -0.004 0.000 0.217 300 A C 2.482 180.110 177.584 0.074 0.000 1.181 300 A CA 2.056 54.099 52.037 0.010 0.000 0.623 300 A CB -0.947 17.904 19.000 -0.249 0.000 0.818 300 A HN 1.041 nan 8.150 nan 0.000 0.443 301 A N -1.828 121.012 122.820 0.033 0.000 1.930 301 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 301 A C 2.130 179.784 177.584 0.116 0.000 1.175 301 A CA 1.587 53.668 52.037 0.074 0.000 0.627 301 A CB -0.722 18.301 19.000 0.038 0.000 0.815 301 A HN 0.657 nan 8.150 nan 0.000 0.443 302 Y N 0.449 120.737 120.300 -0.021 0.000 2.163 302 Y HA -0.153 4.395 4.550 -0.004 0.000 0.288 302 Y C 2.071 177.897 175.900 -0.124 0.000 1.136 302 Y CA 1.692 59.737 58.100 -0.092 0.000 1.147 302 Y CB -0.218 38.121 38.460 -0.202 0.000 0.987 302 Y HN 0.267 nan 8.280 nan 0.000 0.509 303 I N 0.083 120.687 120.570 0.057 0.000 2.127 303 I HA -0.419 3.749 4.170 -0.004 0.000 0.241 303 I C 2.599 178.806 176.117 0.150 0.000 1.075 303 I CA 1.972 63.346 61.300 0.124 0.000 1.334 303 I CB -0.679 37.414 38.000 0.154 0.000 1.040 303 I HN 0.325 nan 8.210 nan 0.000 0.405 304 Q N 0.446 120.309 119.800 0.105 0.000 2.062 304 Q HA -0.293 4.044 4.340 -0.004 0.000 0.209 304 Q C 2.492 178.516 176.000 0.041 0.000 0.996 304 Q CA 2.747 58.588 55.803 0.063 0.000 0.859 304 Q CB -0.210 28.620 28.738 0.154 0.000 0.920 304 Q HN 0.597 nan 8.270 nan 0.000 0.415 305 C N 0.813 120.091 119.300 -0.037 0.000 2.432 305 C HA -0.074 4.383 4.460 -0.004 0.000 0.280 305 C C 2.642 177.540 174.990 -0.154 0.000 1.353 305 C CA 0.379 59.335 59.018 -0.103 0.000 1.766 305 C CB -0.760 26.884 27.740 -0.159 0.000 1.924 305 C HN 0.585 nan 8.230 nan 0.000 0.509 306 Q N -0.033 119.631 119.800 -0.227 0.000 2.079 306 Q HA -0.090 4.248 4.340 -0.004 0.000 0.200 306 Q C 1.956 177.862 176.000 -0.157 0.000 0.974 306 Q CA 1.645 57.294 55.803 -0.257 0.000 0.840 306 Q CB -0.514 28.022 28.738 -0.337 0.000 0.898 306 Q HN 0.703 nan 8.270 nan 0.000 0.430 307 F N 1.337 121.243 119.950 -0.074 0.000 2.113 307 F HA -0.102 4.422 4.527 -0.004 0.000 0.297 307 F C 2.323 178.155 175.800 0.054 0.000 1.103 307 F CA 1.051 59.027 58.000 -0.040 0.000 1.248 307 F CB -0.210 38.627 39.000 -0.272 0.000 0.999 307 F HN 0.130 nan 8.300 nan 0.000 0.475 308 E N -0.051 120.247 120.200 0.164 0.000 2.204 308 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 308 E C 1.392 178.029 176.600 0.061 0.000 0.990 308 E CA 1.198 57.666 56.400 0.113 0.000 0.821 308 E CB -0.216 29.505 29.700 0.034 0.000 0.750 308 E HN 0.352 nan 8.360 nan 0.000 0.477 309 D N 0.431 120.837 120.400 0.010 0.000 2.310 309 D HA -0.085 4.552 4.640 -0.004 0.000 0.212 309 D C 1.720 178.008 176.300 -0.020 0.000 0.965 309 D CA 0.532 54.517 54.000 -0.026 0.000 0.879 309 D CB 0.000 40.760 40.800 -0.067 0.000 0.921 309 D HN 0.177 nan 8.370 nan 0.000 0.510 310 L N 0.119 121.350 121.223 0.013 0.000 2.201 310 L HA -0.071 4.267 4.340 -0.004 0.000 0.212 310 L C 0.998 177.831 176.870 -0.063 0.000 1.105 310 L CA 0.085 54.912 54.840 -0.020 0.000 0.775 310 L CB -0.504 41.567 42.059 0.021 0.000 0.913 310 L HN -0.045 nan 8.230 nan 0.000 0.440 311 N N 1.544 120.222 118.700 -0.035 0.000 2.374 311 N HA -0.101 4.636 4.740 -0.004 0.000 0.269 311 N C 0.458 175.926 175.510 -0.069 0.000 1.310 311 N CA 0.779 53.785 53.050 -0.074 0.000 0.877 311 N CB 0.623 39.089 38.487 -0.035 0.000 1.096 311 N HN 0.102 nan 8.380 nan 0.000 0.484 312 K N 2.462 122.811 120.400 -0.086 0.000 2.372 312 K HA 0.192 4.510 4.320 -0.004 0.000 0.200 312 K C -0.077 176.485 176.600 -0.064 0.000 1.022 312 K CA 0.178 56.422 56.287 -0.072 0.000 1.125 312 K CB 0.498 32.951 32.500 -0.079 0.000 0.855 312 K HN 0.424 nan 8.250 nan 0.000 0.524 313 R N -0.078 120.384 120.500 -0.064 0.000 2.881 313 R HA 0.182 4.519 4.340 -0.004 0.000 0.331 313 R C 0.295 176.567 176.300 -0.046 0.000 1.207 313 R CA -0.202 55.867 56.100 -0.052 0.000 1.265 313 R CB 0.434 30.703 30.300 -0.052 0.000 1.351 313 R HN -0.089 nan 8.270 nan 0.000 0.613 314 K N 0.466 120.839 120.400 -0.044 0.000 2.281 314 K HA -0.155 4.163 4.320 -0.004 0.000 0.203 314 K C 0.782 177.360 176.600 -0.036 0.000 1.046 314 K CA 1.309 57.570 56.287 -0.042 0.000 0.938 314 K CB 0.136 32.613 32.500 -0.038 0.000 0.737 314 K HN 0.215 nan 8.250 nan 0.000 0.458 315 D N -0.584 119.797 120.400 -0.031 0.000 2.117 315 D HA -0.111 4.526 4.640 -0.004 0.000 0.198 315 D C 1.953 178.241 176.300 -0.020 0.000 0.982 315 D CA 1.764 55.750 54.000 -0.024 0.000 0.828 315 D CB -0.101 40.686 40.800 -0.021 0.000 0.967 315 D HN 0.359 nan 8.370 nan 0.000 0.464 316 T N -3.300 111.241 114.554 -0.021 0.000 3.014 316 T HA 0.175 4.523 4.350 -0.004 0.000 0.250 316 T C 0.774 175.468 174.700 -0.010 0.000 1.060 316 T CA -0.162 61.931 62.100 -0.012 0.000 1.040 316 T CB 0.916 69.778 68.868 -0.011 0.000 0.971 316 T HN -0.130 nan 8.240 nan 0.000 0.497 317 K N 0.774 121.159 120.400 -0.026 0.000 2.427 317 K HA 0.479 4.796 4.320 -0.004 0.000 0.252 317 K C -1.703 174.848 176.600 -0.082 0.000 0.931 317 K CA -0.541 55.727 56.287 -0.032 0.000 0.793 317 K CB 2.413 34.898 32.500 -0.026 0.000 1.211 317 K HN 0.173 nan 8.250 nan 0.000 0.426 318 E N 4.466 124.578 120.200 -0.147 0.000 2.187 318 E HA 0.284 4.631 4.350 -0.004 0.000 0.268 318 E C -0.645 175.660 176.600 -0.491 0.000 0.896 318 E CA -0.898 55.301 56.400 -0.334 0.000 0.766 318 E CB 0.932 30.357 29.700 -0.459 0.000 1.142 318 E HN 0.389 nan 8.360 nan 0.000 0.408 319 I N 4.262 124.623 120.570 -0.348 0.000 2.365 319 I HA 0.140 4.307 4.170 -0.004 0.000 0.291 319 I C -0.531 175.357 176.117 -0.382 0.000 1.004 319 I CA -0.443 60.727 61.300 -0.216 0.000 1.311 319 I CB -0.026 37.991 38.000 0.028 0.000 1.401 319 I HN 0.515 nan 8.210 nan 0.000 0.491 320 Y N 3.925 124.267 120.300 0.069 0.000 2.504 320 Y HA 0.331 4.879 4.550 -0.004 0.000 0.339 320 Y C 0.764 176.683 175.900 0.031 0.000 0.974 320 Y CA -0.553 57.575 58.100 0.047 0.000 1.232 320 Y CB 0.781 39.313 38.460 0.121 0.000 1.108 320 Y HN 0.423 nan 8.280 nan 0.000 0.509 321 T N 4.248 118.781 114.554 -0.036 0.000 2.799 321 T HA 0.368 4.715 4.350 -0.004 0.000 0.286 321 T C -0.590 173.920 174.700 -0.316 0.000 0.973 321 T CA -0.651 61.379 62.100 -0.116 0.000 1.035 321 T CB 0.261 69.033 68.868 -0.160 0.000 0.932 321 T HN 0.522 nan 8.240 nan 0.000 0.469 322 H N 1.731 120.802 119.070 0.002 0.000 2.771 322 H HA 0.304 4.857 4.556 -0.004 0.000 0.361 322 H C -1.047 174.154 175.328 -0.211 0.000 1.108 322 H CA -0.678 55.367 56.048 -0.006 0.000 1.201 322 H CB 1.338 31.093 29.762 -0.011 0.000 1.681 322 H HN 0.462 nan 8.280 nan 0.000 0.534 323 F N 2.254 122.232 119.950 0.046 0.000 2.424 323 F HA 0.220 4.744 4.527 -0.004 0.000 0.356 323 F C 1.140 176.918 175.800 -0.037 0.000 1.110 323 F CA -0.235 57.759 58.000 -0.010 0.000 1.161 323 F CB 1.215 40.208 39.000 -0.012 0.000 1.115 323 F HN 0.384 nan 8.300 nan 0.000 0.507 324 T N -0.187 114.374 114.554 0.011 0.000 2.916 324 T HA 0.524 4.871 4.350 -0.004 0.000 0.292 324 T C -1.131 173.563 174.700 -0.011 0.000 1.055 324 T CA -0.954 61.089 62.100 -0.095 0.000 1.009 324 T CB 1.641 70.284 68.868 -0.374 0.000 1.118 324 T HN 0.681 nan 8.240 nan 0.000 0.497 325 C N 2.287 121.569 119.300 -0.029 0.000 2.386 325 C HA 0.783 5.240 4.460 -0.004 0.000 0.318 325 C C 1.680 176.641 174.990 -0.049 0.000 1.128 325 C CA -0.035 58.974 59.018 -0.014 0.000 1.438 325 C CB -0.980 26.762 27.740 0.004 0.000 1.987 325 C HN 1.130 nan 8.230 nan 0.000 0.426 326 A N 3.435 126.229 122.820 -0.043 0.000 2.019 326 A HA -0.073 4.244 4.320 -0.004 0.000 0.219 326 A C 2.057 179.599 177.584 -0.070 0.000 1.164 326 A CA 2.292 54.300 52.037 -0.047 0.000 0.644 326 A CB -0.539 18.455 19.000 -0.010 0.000 0.805 326 A HN 1.123 nan 8.150 nan 0.000 0.449 327 T N -2.814 111.692 114.554 -0.079 0.000 3.100 327 T HA 0.052 4.400 4.350 -0.004 0.000 0.253 327 T C 0.389 175.032 174.700 -0.095 0.000 1.118 327 T CA 0.499 62.534 62.100 -0.108 0.000 1.058 327 T CB -0.156 68.619 68.868 -0.155 0.000 0.953 327 T HN 0.275 nan 8.240 nan 0.000 0.515 328 D N 1.567 121.922 120.400 -0.075 0.000 2.411 328 D HA 0.251 4.888 4.640 -0.004 0.000 0.225 328 D C 1.009 177.268 176.300 -0.069 0.000 1.156 328 D CA -0.109 53.855 54.000 -0.061 0.000 0.874 328 D CB 1.216 41.991 40.800 -0.042 0.000 1.034 328 D HN -0.000 nan 8.370 nan 0.000 0.502 329 T N 1.837 116.345 114.554 -0.076 0.000 2.684 329 T HA -0.210 4.137 4.350 -0.004 0.000 0.267 329 T C 1.875 176.528 174.700 -0.079 0.000 1.036 329 T CA 1.537 63.579 62.100 -0.096 0.000 1.148 329 T CB 0.037 68.846 68.868 -0.097 0.000 0.863 329 T HN 0.296 nan 8.240 nan 0.000 0.436 330 K N 1.643 122.013 120.400 -0.050 0.000 2.044 330 K HA -0.136 4.182 4.320 -0.004 0.000 0.210 330 K C 2.193 178.796 176.600 0.005 0.000 1.049 330 K CA 1.861 58.134 56.287 -0.023 0.000 0.927 330 K CB -0.935 31.550 32.500 -0.025 0.000 0.713 330 K HN 0.637 nan 8.250 nan 0.000 0.443 331 N N -0.408 118.285 118.700 -0.012 0.000 2.216 331 N HA -0.109 4.629 4.740 -0.004 0.000 0.183 331 N C 1.740 177.260 175.510 0.017 0.000 1.017 331 N CA 1.650 54.708 53.050 0.014 0.000 0.861 331 N CB -0.038 38.441 38.487 -0.013 0.000 0.986 331 N HN 0.250 nan 8.380 nan 0.000 0.428 332 V N 1.361 121.245 119.914 -0.050 0.000 2.515 332 V HA -0.157 3.960 4.120 -0.004 0.000 0.250 332 V C 2.570 178.640 176.094 -0.039 0.000 1.058 332 V CA 1.382 63.632 62.300 -0.083 0.000 1.064 332 V CB -0.572 31.176 31.823 -0.127 0.000 0.675 332 V HN 0.395 nan 8.190 nan 0.000 0.461 333 Q N -0.814 118.963 119.800 -0.040 0.000 2.079 333 Q HA -0.220 4.118 4.340 -0.004 0.000 0.200 333 Q C 2.156 178.215 176.000 0.099 0.000 0.974 333 Q CA 2.002 57.790 55.803 -0.025 0.000 0.840 333 Q CB -0.126 28.582 28.738 -0.050 0.000 0.898 333 Q HN 0.675 nan 8.270 nan 0.000 0.430 334 F N -0.128 119.814 119.950 -0.014 0.000 2.146 334 F HA -0.163 4.361 4.527 -0.004 0.000 0.298 334 F C 1.881 177.680 175.800 -0.002 0.000 1.096 334 F CA 1.033 59.040 58.000 0.012 0.000 1.275 334 F CB -0.187 38.817 39.000 0.006 0.000 1.008 334 F HN -0.150 nan 8.300 nan 0.000 0.480 335 V N -0.069 119.858 119.914 0.022 0.000 2.358 335 V HA -0.270 3.847 4.120 -0.004 0.000 0.246 335 V C 2.181 178.171 176.094 -0.172 0.000 1.047 335 V CA 1.948 64.110 62.300 -0.230 0.000 1.035 335 V CB -0.850 30.784 31.823 -0.314 0.000 0.658 335 V HN 0.428 nan 8.190 nan 0.000 0.452 336 F N 1.062 120.933 119.950 -0.131 0.000 2.216 336 F HA -0.176 4.349 4.527 -0.004 0.000 0.300 336 F C 2.313 178.141 175.800 0.047 0.000 1.085 336 F CA 1.897 59.880 58.000 -0.028 0.000 1.326 336 F CB -0.346 38.603 39.000 -0.086 0.000 1.027 336 F HN 0.259 nan 8.300 nan 0.000 0.497 337 D N 0.045 120.489 120.400 0.073 0.000 2.117 337 D HA -0.199 4.438 4.640 -0.004 0.000 0.197 337 D C 2.222 178.453 176.300 -0.114 0.000 0.987 337 D CA 1.337 55.395 54.000 0.096 0.000 0.829 337 D CB -0.033 40.817 40.800 0.083 0.000 0.961 337 D HN 0.357 nan 8.370 nan 0.000 0.460 338 A N 0.599 123.264 122.820 -0.258 0.000 1.877 338 A HA -0.114 4.203 4.320 -0.004 0.000 0.216 338 A C 2.646 180.134 177.584 -0.159 0.000 1.186 338 A CA 1.449 53.353 52.037 -0.222 0.000 0.620 338 A CB -0.892 17.964 19.000 -0.240 0.000 0.822 338 A HN 0.216 nan 8.150 nan 0.000 0.443 339 V N -0.124 119.669 119.914 -0.201 0.000 2.282 339 V HA -0.271 3.847 4.120 -0.004 0.000 0.249 339 V C 2.756 178.716 176.094 -0.224 0.000 1.057 339 V CA 2.587 64.783 62.300 -0.174 0.000 1.032 339 V CB -1.284 30.452 31.823 -0.144 0.000 0.645 339 V HN 0.620 nan 8.190 nan 0.000 0.447 340 T N -0.703 113.680 114.554 -0.285 0.000 2.788 340 T HA -0.181 4.167 4.350 -0.004 0.000 0.268 340 T C 1.643 176.264 174.700 -0.132 0.000 1.044 340 T CA 1.556 63.562 62.100 -0.156 0.000 1.139 340 T CB -0.369 68.470 68.868 -0.048 0.000 0.867 340 T HN 0.481 nan 8.240 nan 0.000 0.454 341 D N 0.715 121.030 120.400 -0.142 0.000 2.178 341 D HA -0.035 4.602 4.640 -0.004 0.000 0.202 341 D C 2.180 178.396 176.300 -0.140 0.000 0.974 341 D CA 0.546 54.469 54.000 -0.128 0.000 0.841 341 D CB -0.304 40.431 40.800 -0.108 0.000 0.953 341 D HN 0.208 nan 8.370 nan 0.000 0.478 342 V N 1.138 120.938 119.914 -0.190 0.000 2.427 342 V HA -0.176 3.941 4.120 -0.004 0.000 0.248 342 V C 2.440 178.383 176.094 -0.253 0.000 1.051 342 V CA 0.939 63.059 62.300 -0.299 0.000 1.048 342 V CB -0.200 31.270 31.823 -0.588 0.000 0.666 342 V HN 0.196 nan 8.190 nan 0.000 0.456 343 I N -0.636 119.821 120.570 -0.189 0.000 2.286 343 I HA -0.181 3.987 4.170 -0.004 0.000 0.245 343 I C 2.344 178.392 176.117 -0.114 0.000 1.104 343 I CA 1.064 62.284 61.300 -0.132 0.000 1.397 343 I CB -0.334 37.612 38.000 -0.089 0.000 1.072 343 I HN 0.206 nan 8.210 nan 0.000 0.417 344 I N 1.817 122.319 120.570 -0.114 0.000 2.127 344 I HA -0.333 3.835 4.170 -0.004 0.000 0.241 344 I C 3.101 179.169 176.117 -0.081 0.000 1.075 344 I CA 2.186 63.425 61.300 -0.101 0.000 1.334 344 I CB -1.594 36.344 38.000 -0.105 0.000 1.040 344 I HN 0.234 nan 8.210 nan 0.000 0.405 345 K N 0.655 121.007 120.400 -0.081 0.000 2.147 345 K HA -0.148 4.169 4.320 -0.004 0.000 0.205 345 K C 1.705 178.281 176.600 -0.039 0.000 1.049 345 K CA 1.711 57.965 56.287 -0.054 0.000 0.936 345 K CB -0.990 31.481 32.500 -0.047 0.000 0.722 345 K HN 0.397 nan 8.250 nan 0.000 0.446 346 N N 0.541 119.209 118.700 -0.053 0.000 2.412 346 N HA -0.009 4.728 4.740 -0.004 0.000 0.184 346 N C -0.206 175.290 175.510 -0.023 0.000 1.101 346 N CA 0.344 53.380 53.050 -0.023 0.000 0.881 346 N CB 0.522 38.999 38.487 -0.017 0.000 0.969 346 N HN 0.502 nan 8.380 nan 0.000 0.459 347 N N 0.488 119.163 118.700 -0.042 0.000 2.672 347 N HA 0.126 4.863 4.740 -0.004 0.000 0.295 347 N C -1.055 174.427 175.510 -0.046 0.000 1.924 347 N CA -0.133 52.892 53.050 -0.042 0.000 0.851 347 N CB 1.341 39.794 38.487 -0.058 0.000 1.281 347 N HN 0.086 nan 8.380 nan 0.000 0.494 348 L N 0.000 121.202 121.223 -0.035 0.000 2.949 348 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 348 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 348 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502