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 3imb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 K N 4.082 124.553 120.400 0.119 0.000 2.211 2 K HA 0.540 4.878 4.320 0.029 0.000 0.275 2 K C -1.021 175.693 176.600 0.190 0.000 1.024 2 K CA -0.611 55.730 56.287 0.090 0.000 0.887 2 K CB 0.824 33.348 32.500 0.040 0.000 1.084 2 K HN 0.519 nan 8.250 nan 0.000 0.463 3 I N 4.870 125.496 120.570 0.093 0.000 2.325 3 I HA 0.174 4.361 4.170 0.029 0.000 0.291 3 I C -0.438 175.768 176.117 0.149 0.000 1.019 3 I CA -0.632 60.752 61.300 0.140 0.000 1.302 3 I CB 0.033 38.059 38.000 0.044 0.000 1.401 3 I HN 0.609 nan 8.210 nan 0.000 0.485 4 W N 4.893 126.243 121.300 0.083 0.000 2.438 4 W HA 0.436 5.114 4.660 0.030 0.000 0.324 4 W C 0.864 177.526 176.519 0.238 0.000 1.119 4 W CA -0.231 57.218 57.345 0.173 0.000 1.221 4 W CB 1.219 30.831 29.460 0.254 0.000 1.253 4 W HN 0.567 nan 8.180 nan 0.000 0.555 5 S N 1.884 117.814 115.700 0.384 0.000 2.632 5 S HA 0.242 4.729 4.470 0.029 0.000 0.271 5 S C 1.129 176.008 174.600 0.465 0.000 1.260 5 S CA -0.619 57.801 58.200 0.366 0.000 1.010 5 S CB 1.602 64.908 63.200 0.177 0.000 0.965 5 S HN 0.628 nan 8.310 nan 0.000 0.534 6 K N 0.758 121.398 120.400 0.400 0.000 2.097 6 K HA -0.174 4.163 4.320 0.029 0.000 0.206 6 K C 2.072 178.742 176.600 0.117 0.000 1.049 6 K CA 1.795 58.185 56.287 0.171 0.000 0.933 6 K CB -0.289 32.309 32.500 0.165 0.000 0.717 6 K HN 0.849 nan 8.250 nan 0.000 0.442 7 E N 0.618 120.901 120.200 0.138 0.000 2.077 7 E HA -0.223 4.145 4.350 0.029 0.000 0.193 7 E C 1.582 178.269 176.600 0.146 0.000 0.989 7 E CA 1.428 57.894 56.400 0.110 0.000 0.800 7 E CB 0.056 29.805 29.700 0.081 0.000 0.746 7 E HN 0.402 nan 8.360 nan 0.000 0.452 8 E N -0.043 120.272 120.200 0.191 0.000 2.085 8 E HA -0.177 4.191 4.350 0.029 0.000 0.194 8 E C 2.196 179.091 176.600 0.491 0.000 0.994 8 E CA 1.384 57.939 56.400 0.258 0.000 0.801 8 E CB 0.086 29.876 29.700 0.150 0.000 0.743 8 E HN 0.166 nan 8.360 nan 0.000 0.453 9 V N 0.731 120.931 119.914 0.477 0.000 2.358 9 V HA -0.211 3.926 4.120 0.029 0.000 0.246 9 V C 2.272 178.476 176.094 0.184 0.000 1.047 9 V CA 1.224 63.726 62.300 0.337 0.000 1.035 9 V CB -0.235 31.559 31.823 -0.047 0.000 0.658 9 V HN 0.135 nan 8.190 nan 0.000 0.452 10 V N 0.537 120.522 119.914 0.118 0.000 2.358 10 V HA -0.206 3.932 4.120 0.029 0.000 0.246 10 V C 2.339 178.554 176.094 0.202 0.000 1.047 10 V CA 1.997 64.358 62.300 0.102 0.000 1.035 10 V CB -0.867 31.013 31.823 0.095 0.000 0.658 10 V HN 0.546 nan 8.190 nan 0.000 0.452 11 N N 0.511 119.322 118.700 0.185 0.000 2.061 11 N HA -0.209 4.549 4.740 0.029 0.000 0.193 11 N C 1.817 177.402 175.510 0.125 0.000 1.030 11 N CA 1.521 54.667 53.050 0.159 0.000 0.856 11 N CB -0.445 38.106 38.487 0.108 0.000 1.023 11 N HN 0.308 nan 8.380 nan 0.000 0.424 12 K N 1.074 121.534 120.400 0.100 0.000 2.097 12 K HA 0.079 4.417 4.320 0.029 0.000 0.206 12 K C 1.946 178.426 176.600 -0.200 0.000 1.049 12 K CA 0.796 57.029 56.287 -0.090 0.000 0.933 12 K CB -0.517 31.848 32.500 -0.224 0.000 0.717 12 K HN 0.165 nan 8.250 nan 0.000 0.442 13 L N -0.061 121.102 121.223 -0.100 0.000 2.046 13 L HA -0.221 4.136 4.340 0.029 0.000 0.208 13 L C 2.465 179.248 176.870 -0.145 0.000 1.077 13 L CA 1.334 56.097 54.840 -0.128 0.000 0.747 13 L CB -0.564 41.420 42.059 -0.125 0.000 0.896 13 L HN 0.376 nan 8.230 nan 0.000 0.432 14 H N -0.549 118.505 119.070 -0.026 0.000 2.357 14 H HA -0.190 4.383 4.556 0.030 0.000 0.301 14 H C 2.143 177.467 175.328 -0.007 0.000 1.082 14 H CA 1.688 57.730 56.048 -0.008 0.000 1.342 14 H CB 0.064 29.823 29.762 -0.005 0.000 1.389 14 H HN 0.433 nan 8.280 nan 0.000 0.511 15 E N 0.789 121.043 120.200 0.090 0.000 2.058 15 E HA -0.151 4.217 4.350 0.029 0.000 0.194 15 E C 2.309 178.915 176.600 0.011 0.000 0.997 15 E CA 1.076 57.495 56.400 0.030 0.000 0.801 15 E CB -0.033 29.659 29.700 -0.014 0.000 0.746 15 E HN 0.357 nan 8.360 nan 0.000 0.450 16 I N 0.771 121.317 120.570 -0.040 0.000 2.179 16 I HA -0.276 3.912 4.170 0.029 0.000 0.242 16 I C 2.722 178.911 176.117 0.119 0.000 1.088 16 I CA 1.230 62.528 61.300 -0.004 0.000 1.357 16 I CB -0.301 37.631 38.000 -0.114 0.000 1.051 16 I HN 0.092 nan 8.210 nan 0.000 0.409 17 K N 0.995 121.460 120.400 0.109 0.000 2.103 17 K HA -0.210 4.128 4.320 0.029 0.000 0.207 17 K C 1.746 178.495 176.600 0.248 0.000 1.048 17 K CA 1.665 58.066 56.287 0.190 0.000 0.930 17 K CB -0.029 32.511 32.500 0.066 0.000 0.716 17 K HN 0.276 nan 8.250 nan 0.000 0.444 18 N N 0.921 119.704 118.700 0.139 0.000 2.459 18 N HA -0.081 4.676 4.740 0.029 0.000 0.181 18 N C 0.942 176.480 175.510 0.046 0.000 1.046 18 N CA 0.853 53.959 53.050 0.093 0.000 0.904 18 N CB 0.115 38.648 38.487 0.077 0.000 0.964 18 N HN 0.276 nan 8.380 nan 0.000 0.444 19 K N 0.386 120.817 120.400 0.051 0.000 2.365 19 K HA 0.066 4.404 4.320 0.029 0.000 0.199 19 K C 1.213 177.794 176.600 -0.033 0.000 1.045 19 K CA 0.472 56.774 56.287 0.026 0.000 0.962 19 K CB 0.015 32.549 32.500 0.056 0.000 0.759 19 K HN 0.185 nan 8.250 nan 0.000 0.469 20 G N 1.108 109.815 108.800 -0.155 0.000 2.539 20 G HA2 -0.323 3.655 3.960 0.029 0.000 0.256 20 G HA3 -0.323 3.655 3.960 0.029 0.000 0.256 20 G C -0.749 173.947 174.900 -0.341 0.000 1.233 20 G CA -0.358 44.435 45.100 -0.511 0.000 0.936 20 G HN 0.221 nan 8.290 nan 0.000 0.571 21 Y N 0.463 120.642 120.300 -0.202 0.000 2.496 21 Y HA 0.492 5.060 4.550 0.029 0.000 0.334 21 Y C 1.224 177.142 175.900 0.029 0.000 1.080 21 Y CA 0.034 58.107 58.100 -0.045 0.000 1.355 21 Y CB 0.526 38.944 38.460 -0.070 0.000 1.193 21 Y HN 0.465 nan 8.280 nan 0.000 0.523 22 L N 3.455 124.816 121.223 0.230 0.000 2.289 22 L HA 0.395 4.753 4.340 0.029 0.000 0.285 22 L C 0.206 177.236 176.870 0.266 0.000 1.049 22 L CA -0.377 54.606 54.840 0.239 0.000 0.804 22 L CB 1.245 43.483 42.059 0.298 0.000 1.195 22 L HN 0.576 nan 8.230 nan 0.000 0.428 23 S N 1.274 117.090 115.700 0.194 0.000 2.672 23 S HA 0.448 4.935 4.470 0.029 0.000 0.276 23 S C -0.240 174.486 174.600 0.210 0.000 1.207 23 S CA -0.694 57.608 58.200 0.170 0.000 1.002 23 S CB 1.889 65.143 63.200 0.090 0.000 0.998 23 S HN 0.283 nan 8.310 nan 0.000 0.542 24 V N 3.813 123.851 119.914 0.206 0.000 2.408 24 V HA 0.244 4.381 4.120 0.029 0.000 0.267 24 V C -2.226 173.959 176.094 0.151 0.000 1.047 24 V CA -1.821 60.611 62.300 0.220 0.000 0.937 24 V CB 0.214 32.213 31.823 0.292 0.000 0.999 24 V HN 0.650 nan 8.190 nan 0.000 0.472 25 P HA 0.045 nan 4.420 nan 0.000 0.265 25 P C 1.197 178.573 177.300 0.126 0.000 1.187 25 P CA 0.348 63.513 63.100 0.108 0.000 0.766 25 P CB 0.462 32.219 31.700 0.096 0.000 0.820 26 T N 0.875 115.488 114.554 0.098 0.000 2.759 26 T HA -0.179 4.189 4.350 0.029 0.000 0.269 26 T C 1.108 175.888 174.700 0.135 0.000 1.042 26 T CA 2.017 64.183 62.100 0.109 0.000 1.140 26 T CB -0.678 68.230 68.868 0.068 0.000 0.864 26 T HN 0.646 nan 8.240 nan 0.000 0.455 27 D N 0.006 120.468 120.400 0.102 0.000 2.349 27 D HA 0.024 4.682 4.640 0.029 0.000 0.224 27 D C 1.590 177.942 176.300 0.088 0.000 1.029 27 D CA 0.456 54.508 54.000 0.086 0.000 0.879 27 D CB -0.321 40.516 40.800 0.061 0.000 0.906 27 D HN 0.377 nan 8.370 nan 0.000 0.528 28 M N -1.042 118.628 119.600 0.117 0.000 2.571 28 M HA 0.179 4.677 4.480 0.029 0.000 0.259 28 M C 0.040 176.420 176.300 0.133 0.000 1.205 28 M CA -0.406 54.958 55.300 0.107 0.000 1.138 28 M CB 0.463 33.130 32.600 0.111 0.000 1.329 28 M HN -0.116 nan 8.290 nan 0.000 0.503 29 F N 3.704 123.687 119.950 0.055 0.000 2.578 29 F HA 0.050 4.595 4.527 0.030 0.000 0.381 29 F C 1.151 176.982 175.800 0.050 0.000 1.069 29 F CA 0.473 58.510 58.000 0.060 0.000 1.231 29 F CB 0.355 39.392 39.000 0.061 0.000 1.086 29 F HN 0.157 nan 8.300 nan 0.000 0.564 30 R N 2.814 122.760 120.500 -0.923 0.000 2.490 30 R HA 0.112 4.470 4.340 0.029 0.000 0.410 30 R C -0.597 175.273 176.300 -0.717 0.000 0.876 30 R CA 0.199 55.877 56.100 -0.704 0.000 1.061 30 R CB -1.089 29.052 30.300 -0.264 0.000 1.553 30 R HN 0.617 nan 8.270 nan 0.000 0.593 31 T N 0.904 114.730 114.554 -1.214 0.000 3.580 31 T HA -0.178 4.190 4.350 0.029 0.000 0.402 31 T C -0.749 173.849 174.700 -0.170 0.000 0.765 31 T CA 1.687 63.532 62.100 -0.424 0.000 2.064 31 T CB -1.075 67.677 68.868 -0.194 0.000 1.724 31 T HN 0.644 nan 8.240 nan 0.000 0.719 32 D N -0.101 120.237 120.400 -0.103 0.000 2.696 32 D HA 0.337 4.994 4.640 0.029 0.000 0.251 32 D C 0.702 177.032 176.300 0.050 0.000 1.188 32 D CA -0.879 53.104 54.000 -0.029 0.000 0.876 32 D CB 1.318 42.085 40.800 -0.054 0.000 1.334 32 D HN 0.039 nan 8.370 nan 0.000 0.540 33 D N 2.368 122.800 120.400 0.054 0.000 2.149 33 D HA -0.104 4.554 4.640 0.029 0.000 0.198 33 D C 1.726 178.071 176.300 0.076 0.000 0.990 33 D CA 1.089 55.137 54.000 0.079 0.000 0.839 33 D CB 0.080 40.916 40.800 0.061 0.000 0.948 33 D HN 0.628 nan 8.370 nan 0.000 0.460 34 G N 0.810 109.641 108.800 0.052 0.000 2.776 34 G HA2 -0.107 3.870 3.960 0.029 0.000 0.209 34 G HA3 -0.107 3.870 3.960 0.029 0.000 0.209 34 G C 1.639 176.539 174.900 0.000 0.000 1.145 34 G CA 0.074 45.194 45.100 0.033 0.000 0.791 34 G HN 0.222 nan 8.290 nan 0.000 0.530 35 V N 0.319 120.239 119.914 0.010 0.000 2.392 35 V HA -0.173 3.965 4.120 0.029 0.000 0.249 35 V C 2.742 178.708 176.094 -0.213 0.000 1.059 35 V CA 2.008 64.292 62.300 -0.027 0.000 1.051 35 V CB -0.066 31.817 31.823 0.099 0.000 0.658 35 V HN 0.234 nan 8.190 nan 0.000 0.455 36 V N 0.835 120.546 119.914 -0.338 0.000 2.324 36 V HA -0.196 3.941 4.120 0.029 0.000 0.250 36 V C 2.418 178.427 176.094 -0.141 0.000 1.060 36 V CA 2.714 64.699 62.300 -0.526 0.000 1.042 36 V CB -0.934 30.728 31.823 -0.269 0.000 0.650 36 V HN 0.622 nan 8.190 nan 0.000 0.450 37 G N -1.628 107.126 108.800 -0.077 0.000 2.403 37 G HA2 -0.191 3.787 3.960 0.029 0.000 0.216 37 G HA3 -0.191 3.787 3.960 0.029 0.000 0.216 37 G C 1.435 176.300 174.900 -0.059 0.000 1.154 37 G CA 0.662 45.729 45.100 -0.055 0.000 0.784 37 G HN 0.534 nan 8.290 nan 0.000 0.538 38 Q N 0.359 120.131 119.800 -0.047 0.000 2.050 38 Q HA 0.001 4.359 4.340 0.029 0.000 0.202 38 Q C 2.705 178.693 176.000 -0.019 0.000 0.980 38 Q CA 0.799 56.588 55.803 -0.025 0.000 0.840 38 Q CB -0.400 28.335 28.738 -0.006 0.000 0.898 38 Q HN 0.549 nan 8.270 nan 0.000 0.424 39 I N 0.582 121.135 120.570 -0.027 0.000 2.163 39 I HA -0.292 3.896 4.170 0.029 0.000 0.243 39 I C 2.339 178.448 176.117 -0.015 0.000 1.085 39 I CA 0.735 62.046 61.300 0.018 0.000 1.347 39 I CB -0.362 37.662 38.000 0.039 0.000 1.044 39 I HN 0.151 nan 8.210 nan 0.000 0.408 40 L N 1.033 122.199 121.223 -0.095 0.000 2.013 40 L HA -0.256 4.101 4.340 0.029 0.000 0.212 40 L C 2.368 179.185 176.870 -0.088 0.000 1.073 40 L CA 1.958 56.612 54.840 -0.309 0.000 0.753 40 L CB -0.746 41.067 42.059 -0.410 0.000 0.890 40 L HN 0.220 nan 8.230 nan 0.000 0.432 41 E N -1.032 119.125 120.200 -0.072 0.000 2.058 41 E HA -0.240 4.128 4.350 0.029 0.000 0.194 41 E C 2.207 178.831 176.600 0.040 0.000 0.997 41 E CA 1.172 57.555 56.400 -0.029 0.000 0.801 41 E CB -0.109 29.565 29.700 -0.044 0.000 0.746 41 E HN 0.357 nan 8.360 nan 0.000 0.450 42 R N 0.702 121.215 120.500 0.022 0.000 2.091 42 R HA -0.123 4.235 4.340 0.029 0.000 0.238 42 R C 2.202 178.520 176.300 0.031 0.000 1.136 42 R CA 1.007 57.129 56.100 0.037 0.000 0.959 42 R CB -0.665 29.656 30.300 0.036 0.000 0.856 42 R HN 0.304 nan 8.270 nan 0.000 0.437 43 Q N -0.395 119.401 119.800 -0.006 0.000 2.135 43 Q HA -0.084 4.274 4.340 0.029 0.000 0.204 43 Q C 1.706 177.607 176.000 -0.165 0.000 0.981 43 Q CA 1.211 56.958 55.803 -0.092 0.000 0.856 43 Q CB -0.199 28.430 28.738 -0.180 0.000 0.902 43 Q HN 0.326 nan 8.270 nan 0.000 0.425 44 F N -0.351 119.523 119.950 -0.128 0.000 2.773 44 F HA 0.183 4.728 4.527 0.030 0.000 0.304 44 F C 1.438 177.283 175.800 0.075 0.000 1.129 44 F CA 0.532 58.457 58.000 -0.124 0.000 1.378 44 F CB 0.138 38.884 39.000 -0.423 0.000 1.095 44 F HN 0.171 nan 8.300 nan 0.000 0.565 45 G N 0.766 109.677 108.800 0.186 0.000 2.179 45 G HA2 -0.274 3.704 3.960 0.029 0.000 0.257 45 G HA3 -0.274 3.704 3.960 0.029 0.000 0.257 45 G C -0.048 174.946 174.900 0.156 0.000 1.010 45 G CA 0.219 45.422 45.100 0.172 0.000 0.736 45 G HN 0.159 nan 8.290 nan 0.000 0.513 46 V N 1.395 121.381 119.914 0.119 0.000 2.406 46 V HA 0.375 4.513 4.120 0.029 0.000 0.272 46 V C 0.830 176.952 176.094 0.045 0.000 1.043 46 V CA -0.672 61.670 62.300 0.071 0.000 0.915 46 V CB 1.670 33.498 31.823 0.009 0.000 0.988 46 V HN 0.423 nan 8.190 nan 0.000 0.466 47 Q N 2.430 122.255 119.800 0.043 0.000 2.396 47 Q HA 0.198 4.556 4.340 0.029 0.000 0.221 47 Q C 0.255 176.265 176.000 0.017 0.000 1.025 47 Q CA -0.233 55.589 55.803 0.031 0.000 0.946 47 Q CB 0.916 29.673 28.738 0.031 0.000 1.224 47 Q HN 0.861 nan 8.270 nan 0.000 0.539 48 E N 1.300 121.509 120.200 0.014 0.000 2.417 48 E HA -0.010 4.358 4.350 0.029 0.000 0.261 48 E C -0.833 175.770 176.600 0.006 0.000 1.000 48 E CA 0.173 56.577 56.400 0.007 0.000 0.919 48 E CB 0.220 29.925 29.700 0.007 0.000 0.955 48 E HN 0.577 nan 8.360 nan 0.000 0.455 49 N N 1.837 120.538 118.700 0.002 0.000 2.732 49 N HA 0.294 5.051 4.740 0.029 0.000 0.259 49 N C -1.090 174.420 175.510 -0.001 0.000 1.402 49 N CA -0.897 52.154 53.050 0.001 0.000 0.829 49 N CB 0.808 39.297 38.487 0.004 0.000 1.495 49 N HN 0.376 nan 8.380 nan 0.000 0.511 50 N N -0.429 118.270 118.700 -0.002 0.000 2.299 50 N HA 0.275 5.033 4.740 0.029 0.000 0.246 50 N C -1.039 174.472 175.510 0.002 0.000 1.254 50 N CA -0.350 52.698 53.050 -0.003 0.000 0.879 50 N CB 0.214 38.694 38.487 -0.011 0.000 1.214 50 N HN 0.549 nan 8.380 nan 0.000 0.510 51 I N 0.877 121.449 120.570 0.002 0.000 2.472 51 I HA 0.111 4.299 4.170 0.029 0.000 0.290 51 I C 1.294 177.410 176.117 -0.002 0.000 1.016 51 I CA -0.363 60.936 61.300 -0.001 0.000 1.348 51 I CB 1.631 39.630 38.000 -0.002 0.000 1.417 51 I HN 0.197 nan 8.210 nan 0.000 0.521 52 T N 3.262 117.809 114.554 -0.011 0.000 3.067 52 T HA 0.213 4.580 4.350 0.029 0.000 0.257 52 T C 0.650 175.322 174.700 -0.046 0.000 1.105 52 T CA 0.116 62.201 62.100 -0.025 0.000 1.104 52 T CB -0.046 68.798 68.868 -0.041 0.000 0.925 52 T HN 0.302 nan 8.240 nan 0.000 0.498 53 L N 1.682 122.883 121.223 -0.037 0.000 2.418 53 L HA 0.555 4.913 4.340 0.029 0.000 0.265 53 L C 1.232 178.082 176.870 -0.034 0.000 1.143 53 L CA -1.027 53.788 54.840 -0.042 0.000 0.809 53 L CB 0.387 42.425 42.059 -0.034 0.000 1.124 53 L HN 0.271 nan 8.230 nan 0.000 0.456 54 G N 0.521 109.297 108.800 -0.039 0.000 2.272 54 G HA2 -0.030 3.947 3.960 0.029 0.000 0.247 54 G HA3 -0.030 3.947 3.960 0.029 0.000 0.247 54 G C 0.624 175.503 174.900 -0.034 0.000 1.272 54 G CA -0.268 44.811 45.100 -0.036 0.000 0.921 54 G HN 0.896 nan 8.290 nan 0.000 0.495 55 D N 1.605 121.972 120.400 -0.055 0.000 2.350 55 D HA -0.127 4.531 4.640 0.029 0.000 0.216 55 D C 1.610 177.874 176.300 -0.060 0.000 0.968 55 D CA 0.562 54.528 54.000 -0.057 0.000 0.894 55 D CB 0.005 40.755 40.800 -0.082 0.000 0.909 55 D HN 0.418 nan 8.370 nan 0.000 0.520 56 L N -0.664 120.511 121.223 -0.080 0.000 2.741 56 L HA 0.398 4.755 4.340 0.029 0.000 0.237 56 L C 1.673 178.643 176.870 0.166 0.000 1.178 56 L CA 0.016 54.842 54.840 -0.024 0.000 0.973 56 L CB 0.024 41.951 42.059 -0.220 0.000 1.255 56 L HN 0.252 nan 8.230 nan 0.000 0.498 57 G N 1.594 110.438 108.800 0.073 0.000 4.766 57 G HA2 -0.481 3.497 3.960 0.029 0.000 0.314 57 G HA3 -0.481 3.497 3.960 0.029 0.000 0.314 57 G C 0.905 175.757 174.900 -0.079 0.000 1.427 57 G CA 0.802 45.919 45.100 0.028 0.000 1.024 57 G HN 0.420 nan 8.290 nan 0.000 0.754 58 E N 0.417 120.503 120.200 -0.189 0.000 2.208 58 E HA 0.270 4.638 4.350 0.029 0.000 0.193 58 E C 0.610 176.829 176.600 -0.634 0.000 0.988 58 E CA 0.660 56.762 56.400 -0.497 0.000 0.828 58 E CB -0.059 29.169 29.700 -0.786 0.000 0.763 58 E HN 0.460 nan 8.360 nan 0.000 0.478 59 F N -0.022 119.904 119.950 -0.039 0.000 2.556 59 F HA 0.441 4.986 4.527 0.029 0.000 0.327 59 F C -0.206 175.510 175.800 -0.140 0.000 1.059 59 F CA -1.310 56.630 58.000 -0.100 0.000 0.953 59 F CB 1.461 40.371 39.000 -0.150 0.000 1.227 59 F HN -0.250 nan 8.300 nan 0.000 0.478 60 E N 1.469 121.702 120.200 0.054 0.000 2.158 60 E HA 0.484 4.852 4.350 0.029 0.000 0.271 60 E C -1.739 174.784 176.600 -0.129 0.000 0.911 60 E CA -0.677 55.695 56.400 -0.045 0.000 0.767 60 E CB 1.333 31.024 29.700 -0.014 0.000 1.120 60 E HN 0.512 nan 8.360 nan 0.000 0.405 61 L N 4.546 125.630 121.223 -0.231 0.000 2.331 61 L HA 0.434 4.792 4.340 0.029 0.000 0.278 61 L C -0.860 175.870 176.870 -0.232 0.000 1.106 61 L CA 0.161 54.793 54.840 -0.346 0.000 0.824 61 L CB 0.477 42.232 42.059 -0.507 0.000 1.142 61 L HN 0.473 nan 8.230 nan 0.000 0.443 62 K N 3.711 123.971 120.400 -0.232 0.000 2.482 62 K HA 0.661 4.998 4.320 0.029 0.000 0.251 62 K C -0.462 176.018 176.600 -0.201 0.000 0.936 62 K CA -0.535 55.648 56.287 -0.173 0.000 0.791 62 K CB 1.991 34.412 32.500 -0.132 0.000 1.213 62 K HN 0.737 nan 8.250 nan 0.000 0.428 63 G N 1.482 110.202 108.800 -0.133 0.000 2.420 63 G HA2 0.777 4.754 3.960 0.029 0.000 0.331 63 G HA3 0.777 4.754 3.960 0.029 0.000 0.331 63 G C -0.994 173.887 174.900 -0.032 0.000 1.168 63 G CA -0.582 44.479 45.100 -0.066 0.000 0.936 63 G HN 0.509 nan 8.290 nan 0.000 0.479 64 M N 1.504 121.104 119.600 0.001 0.000 2.322 64 M HA 0.486 4.984 4.480 0.029 0.000 0.285 64 M C -0.734 175.698 176.300 0.220 0.000 1.119 64 M CA -0.704 54.651 55.300 0.090 0.000 0.953 64 M CB 2.058 34.700 32.600 0.071 0.000 1.701 64 M HN 0.502 nan 8.290 nan 0.000 0.479 65 R N 2.339 122.970 120.500 0.219 0.000 2.590 65 R HA 0.112 4.469 4.340 0.029 0.000 0.274 65 R C -0.094 176.347 176.300 0.236 0.000 1.061 65 R CA -0.170 56.068 56.100 0.230 0.000 1.081 65 R CB 0.140 30.566 30.300 0.210 0.000 0.984 65 R HN 0.557 nan 8.270 nan 0.000 0.448 66 N N 2.820 121.636 118.700 0.194 0.000 3.254 66 N HA -0.030 4.727 4.740 0.029 0.000 0.308 66 N C -0.711 174.828 175.510 0.049 0.000 1.281 66 N CA -0.030 53.087 53.050 0.111 0.000 1.212 66 N CB 0.142 38.663 38.487 0.057 0.000 1.478 66 N HN 0.238 nan 8.380 nan 0.000 0.548 67 R N 0.824 121.361 120.500 0.062 0.000 2.594 67 R HA 0.023 4.380 4.340 0.029 0.000 0.272 67 R C 1.254 177.555 176.300 0.002 0.000 1.074 67 R CA -0.235 55.885 56.100 0.033 0.000 1.105 67 R CB 0.555 30.882 30.300 0.045 0.000 1.008 67 R HN 0.267 nan 8.270 nan 0.000 0.472 68 K N 1.586 121.984 120.400 -0.005 0.000 2.097 68 K HA -0.016 4.322 4.320 0.029 0.000 0.205 68 K C 0.174 176.764 176.600 -0.017 0.000 1.050 68 K CA 1.482 57.758 56.287 -0.018 0.000 0.938 68 K CB 0.171 32.662 32.500 -0.015 0.000 0.718 68 K HN 0.629 nan 8.250 nan 0.000 0.442 69 A N 1.551 124.367 122.820 -0.006 0.000 2.412 69 A HA 0.321 4.659 4.320 0.029 0.000 0.334 69 A C -0.967 176.622 177.584 0.009 0.000 1.419 69 A CA -0.603 51.432 52.037 -0.003 0.000 0.930 69 A CB 0.051 19.049 19.000 -0.003 0.000 1.149 69 A HN 0.192 nan 8.150 nan 0.000 0.515 70 K N 1.644 122.052 120.400 0.013 0.000 2.298 70 K HA 0.335 4.672 4.320 0.029 0.000 0.280 70 K C 0.448 177.069 176.600 0.035 0.000 1.032 70 K CA -0.084 56.227 56.287 0.040 0.000 0.958 70 K CB 0.769 33.306 32.500 0.061 0.000 0.978 70 K HN 0.670 nan 8.250 nan 0.000 0.472 71 S N 2.039 117.765 115.700 0.043 0.000 2.587 71 S HA 0.022 4.509 4.470 0.029 0.000 0.260 71 S C 0.343 174.965 174.600 0.036 0.000 1.353 71 S CA -0.628 57.591 58.200 0.032 0.000 0.995 71 S CB 0.251 63.473 63.200 0.035 0.000 0.912 71 S HN 0.506 nan 8.310 nan 0.000 0.568 72 N N 0.779 119.490 118.700 0.018 0.000 2.453 72 N HA 0.164 4.922 4.740 0.029 0.000 0.253 72 N C -0.477 175.050 175.510 0.028 0.000 1.252 72 N CA -0.414 52.645 53.050 0.015 0.000 0.917 72 N CB -0.005 38.475 38.487 -0.011 0.000 1.117 72 N HN 0.426 nan 8.380 nan 0.000 0.442 73 L N 1.399 122.639 121.223 0.028 0.000 2.360 73 L HA 0.197 4.555 4.340 0.029 0.000 0.276 73 L C -0.027 176.840 176.870 -0.006 0.000 1.121 73 L CA 0.249 55.104 54.840 0.024 0.000 0.845 73 L CB 0.178 42.258 42.059 0.036 0.000 1.143 73 L HN 0.414 nan 8.230 nan 0.000 0.452 74 T N 7.037 121.587 114.554 -0.007 0.000 2.729 74 T HA 0.265 4.632 4.350 0.029 0.000 0.296 74 T C 1.494 176.136 174.700 -0.096 0.000 0.928 74 T CA -0.167 61.892 62.100 -0.068 0.000 1.045 74 T CB 0.435 69.275 68.868 -0.046 0.000 0.902 74 T HN 0.577 nan 8.240 nan 0.000 0.500 75 L N 3.421 124.552 121.223 -0.154 0.000 2.102 75 L HA 0.277 4.635 4.340 0.029 0.000 0.202 75 L C 0.393 177.312 176.870 0.082 0.000 1.076 75 L CA 0.852 55.670 54.840 -0.037 0.000 0.761 75 L CB -0.035 41.979 42.059 -0.076 0.000 0.921 75 L HN 0.722 nan 8.230 nan 0.000 0.444 76 F N -4.201 115.648 119.950 -0.168 0.000 2.978 76 F HA 0.459 5.003 4.527 0.029 0.000 0.324 76 F C -0.970 174.636 175.800 -0.324 0.000 1.157 76 F CA -1.423 56.478 58.000 -0.165 0.000 0.879 76 F CB 0.826 39.809 39.000 -0.028 0.000 1.364 76 F HN -0.237 nan 8.300 nan 0.000 0.465 77 H N 0.679 119.873 119.070 0.206 0.000 2.524 77 H HA 0.703 5.276 4.556 0.029 0.000 0.353 77 H C -1.364 174.143 175.328 0.298 0.000 1.136 77 H CA -1.001 55.101 56.048 0.090 0.000 1.193 77 H CB 2.335 32.083 29.762 -0.023 0.000 1.558 77 H HN 0.592 nan 8.280 nan 0.000 0.515 78 K N 2.031 122.672 120.400 0.402 0.000 2.543 78 K HA 0.203 4.541 4.320 0.029 0.000 0.255 78 K C -1.171 175.734 176.600 0.508 0.000 0.934 78 K CA -0.862 55.687 56.287 0.436 0.000 0.810 78 K CB 1.769 34.594 32.500 0.541 0.000 1.315 78 K HN 0.672 nan 8.250 nan 0.000 0.433 79 K N 3.323 123.894 120.400 0.286 0.000 2.168 79 K HA 0.506 4.844 4.320 0.029 0.000 0.258 79 K C -2.220 174.213 176.600 -0.279 0.000 1.010 79 K CA -1.577 54.784 56.287 0.124 0.000 0.929 79 K CB 0.434 32.941 32.500 0.012 0.000 0.998 79 K HN 0.270 nan 8.250 nan 0.000 0.479 80 P HA -0.070 nan 4.420 nan 0.000 0.275 80 P C 0.325 177.286 177.300 -0.565 0.000 1.228 80 P CA -0.475 61.790 63.100 -1.392 0.000 0.786 80 P CB 1.356 31.993 31.700 -1.771 0.000 0.927 81 V N 1.378 121.057 119.914 -0.391 0.000 3.052 81 V HA 0.244 4.381 4.120 0.029 0.000 0.254 81 V C 0.561 176.574 176.094 -0.135 0.000 1.100 81 V CA 1.571 63.765 62.300 -0.176 0.000 1.112 81 V CB -0.465 31.308 31.823 -0.082 0.000 0.738 81 V HN 0.776 nan 8.190 nan 0.000 0.469 82 A N -1.985 120.743 122.820 -0.154 0.000 2.587 82 A HA 0.811 5.149 4.320 0.029 0.000 0.293 82 A C 0.280 177.823 177.584 -0.069 0.000 1.087 82 A CA 0.174 52.172 52.037 -0.065 0.000 0.692 82 A CB 1.170 20.176 19.000 0.010 0.000 1.291 82 A HN 1.582 nan 8.150 nan 0.000 0.407 83 G N 0.036 108.836 108.800 -0.000 0.000 2.508 83 G HA2 -0.009 3.969 3.960 0.029 0.000 0.220 83 G HA3 -0.009 3.969 3.960 0.029 0.000 0.220 83 G C -0.527 174.319 174.900 -0.090 0.000 1.287 83 G CA -0.223 44.873 45.100 -0.007 0.000 0.916 83 G HN 1.026 nan 8.290 nan 0.000 0.574 84 Q N 1.584 121.300 119.800 -0.140 0.000 2.330 84 Q HA 0.380 4.738 4.340 0.029 0.000 0.279 84 Q C 1.273 177.214 176.000 -0.100 0.000 1.024 84 Q CA 0.844 56.595 55.803 -0.088 0.000 0.900 84 Q CB 0.672 29.374 28.738 -0.060 0.000 1.221 84 Q HN 1.058 nan 8.270 nan 0.000 0.396 85 T N -2.057 112.464 114.554 -0.054 0.000 2.813 85 T HA 0.168 4.536 4.350 0.029 0.000 0.297 85 T C 1.507 176.214 174.700 0.011 0.000 1.036 85 T CA -0.681 61.392 62.100 -0.046 0.000 1.044 85 T CB 0.592 69.446 68.868 -0.023 0.000 0.993 85 T HN 0.284 nan 8.240 nan 0.000 0.535 86 V N 1.871 121.803 119.914 0.030 0.000 2.332 86 V HA -0.141 3.997 4.120 0.029 0.000 0.248 86 V C 2.659 178.823 176.094 0.117 0.000 1.055 86 V CA 1.384 63.743 62.300 0.099 0.000 1.038 86 V CB -0.936 30.950 31.823 0.106 0.000 0.651 86 V HN 0.786 nan 8.190 nan 0.000 0.450 87 I N -0.032 120.588 120.570 0.084 0.000 2.226 87 I HA -0.267 3.920 4.170 0.029 0.000 0.245 87 I C 2.646 178.863 176.117 0.165 0.000 1.100 87 I CA 1.657 63.035 61.300 0.131 0.000 1.374 87 I CB -1.270 36.774 38.000 0.074 0.000 1.057 87 I HN 0.445 nan 8.210 nan 0.000 0.413 88 Q N 0.397 120.253 119.800 0.094 0.000 2.112 88 Q HA -0.213 4.145 4.340 0.029 0.000 0.206 88 Q C 2.348 178.410 176.000 0.103 0.000 0.987 88 Q CA 1.646 57.490 55.803 0.069 0.000 0.858 88 Q CB -0.145 28.613 28.738 0.034 0.000 0.905 88 Q HN 0.500 nan 8.270 nan 0.000 0.420 89 I N -0.349 120.318 120.570 0.162 0.000 2.202 89 I HA -0.248 3.939 4.170 0.029 0.000 0.242 89 I C 2.099 178.395 176.117 0.299 0.000 1.091 89 I CA 0.850 62.314 61.300 0.273 0.000 1.368 89 I CB -0.303 37.828 38.000 0.218 0.000 1.058 89 I HN 0.157 nan 8.210 nan 0.000 0.410 90 F N 2.560 122.555 119.950 0.075 0.000 2.091 90 F HA -0.311 4.234 4.527 0.029 0.000 0.299 90 F C 2.322 178.115 175.800 -0.011 0.000 1.103 90 F CA 1.880 59.885 58.000 0.007 0.000 1.228 90 F CB -0.584 38.389 39.000 -0.045 0.000 0.984 90 F HN 0.093 nan 8.300 nan 0.000 0.477 91 N N 0.302 118.944 118.700 -0.098 0.000 2.149 91 N HA -0.195 4.563 4.740 0.029 0.000 0.188 91 N C 2.064 177.407 175.510 -0.279 0.000 1.019 91 N CA 1.496 54.401 53.050 -0.241 0.000 0.857 91 N CB -0.511 37.934 38.487 -0.071 0.000 0.997 91 N HN 0.429 nan 8.380 nan 0.000 0.426 92 R N -0.755 119.602 120.500 -0.238 0.000 2.075 92 R HA 0.102 4.460 4.340 0.029 0.000 0.220 92 R C 1.147 177.106 176.300 -0.568 0.000 1.118 92 R CA 0.827 56.653 56.100 -0.458 0.000 0.986 92 R CB -0.024 29.891 30.300 -0.642 0.000 0.884 92 R HN 0.089 nan 8.270 nan 0.000 0.439 93 F N 0.300 120.170 119.950 -0.134 0.000 2.731 93 F HA 0.343 4.886 4.527 0.026 0.000 0.298 93 F C 1.353 177.141 175.800 -0.021 0.000 1.106 93 F CA 0.062 58.024 58.000 -0.063 0.000 1.329 93 F CB -0.036 38.957 39.000 -0.012 0.000 1.100 93 F HN 0.048 nan 8.300 nan 0.000 0.592 94 G N 0.125 108.871 108.800 -0.090 0.000 2.630 94 G HA2 0.231 4.209 3.960 0.029 0.000 0.236 94 G HA3 0.231 4.209 3.960 0.029 0.000 0.236 94 G C -1.165 173.618 174.900 -0.196 0.000 1.248 94 G CA -0.005 44.885 45.100 -0.350 0.000 0.844 94 G HN 0.336 nan 8.290 nan 0.000 0.588 95 Y N -1.991 118.253 120.300 -0.094 0.000 2.562 95 Y HA 0.592 5.158 4.550 0.027 0.000 0.345 95 Y C -0.599 175.293 175.900 -0.013 0.000 1.045 95 Y CA -1.710 56.363 58.100 -0.045 0.000 1.028 95 Y CB 1.199 39.664 38.460 0.009 0.000 1.297 95 Y HN 0.357 nan 8.280 nan 0.000 0.463 96 V N 3.223 123.212 119.914 0.125 0.000 2.406 96 V HA 0.442 4.580 4.120 0.029 0.000 0.272 96 V C -0.185 176.004 176.094 0.158 0.000 1.043 96 V CA -0.336 62.016 62.300 0.087 0.000 0.915 96 V CB 0.737 32.585 31.823 0.043 0.000 0.988 96 V HN 0.798 nan 8.190 nan 0.000 0.466 97 K N 6.856 127.348 120.400 0.154 0.000 2.546 97 K HA 0.527 4.865 4.320 0.029 0.000 0.264 97 K C -2.979 173.697 176.600 0.128 0.000 0.937 97 K CA -1.798 54.593 56.287 0.173 0.000 0.833 97 K CB 3.069 35.746 32.500 0.294 0.000 1.378 97 K HN 0.325 nan 8.250 nan 0.000 0.432 98 P HA -0.026 nan 4.420 nan 0.000 0.271 98 P C -0.535 176.819 177.300 0.091 0.000 1.218 98 P CA -0.156 62.993 63.100 0.082 0.000 0.780 98 P CB 1.185 32.923 31.700 0.063 0.000 0.901 99 S N 1.773 117.520 115.700 0.079 0.000 2.558 99 S HA -0.012 4.475 4.470 0.029 0.000 0.293 99 S C 1.308 175.938 174.600 0.050 0.000 1.292 99 S CA -0.027 58.216 58.200 0.072 0.000 1.063 99 S CB -0.452 62.785 63.200 0.061 0.000 0.831 99 S HN 0.377 nan 8.310 nan 0.000 0.499 100 S N 4.602 120.322 115.700 0.033 0.000 2.489 100 S HA 0.062 4.550 4.470 0.029 0.000 0.228 100 S C 1.823 176.428 174.600 0.009 0.000 0.995 100 S CA 0.376 58.584 58.200 0.012 0.000 0.934 100 S CB -0.062 63.125 63.200 -0.022 0.000 0.771 100 S HN 0.731 nan 8.310 nan 0.000 0.522 101 R N 0.923 121.431 120.500 0.014 0.000 2.128 101 R HA 0.210 4.567 4.340 0.029 0.000 0.211 101 R C 0.227 176.542 176.300 0.026 0.000 1.067 101 R CA 0.453 56.563 56.100 0.018 0.000 1.010 101 R CB 0.071 30.382 30.300 0.018 0.000 0.922 101 R HN 0.117 nan 8.270 nan 0.000 0.457 102 N N 0.460 119.178 118.700 0.031 0.000 2.576 102 N HA 0.184 4.942 4.740 0.029 0.000 0.269 102 N C -2.419 173.112 175.510 0.034 0.000 1.058 102 N CA -2.257 50.812 53.050 0.032 0.000 0.860 102 N CB 1.856 40.362 38.487 0.033 0.000 1.249 102 N HN -0.247 nan 8.380 nan 0.000 0.525 103 P HA -0.052 nan 4.420 nan 0.000 0.223 103 P C 0.390 177.710 177.300 0.033 0.000 1.144 103 P CA 1.017 64.136 63.100 0.033 0.000 0.783 103 P CB 0.469 32.186 31.700 0.027 0.000 0.771 104 E N -1.072 119.146 120.200 0.031 0.000 2.489 104 E HA 0.062 4.430 4.350 0.029 0.000 0.193 104 E C 0.251 176.870 176.600 0.032 0.000 1.057 104 E CA 0.299 56.717 56.400 0.029 0.000 0.866 104 E CB 0.201 29.916 29.700 0.025 0.000 0.916 104 E HN 0.144 nan 8.360 nan 0.000 0.500 105 V N 2.427 122.363 119.914 0.037 0.000 2.357 105 V HA 0.275 4.412 4.120 0.029 0.000 0.284 105 V C -0.085 176.039 176.094 0.050 0.000 1.018 105 V CA -0.740 61.585 62.300 0.042 0.000 0.841 105 V CB 1.305 33.154 31.823 0.043 0.000 0.991 105 V HN 0.050 nan 8.190 nan 0.000 0.437 106 M N 6.489 126.118 119.600 0.049 0.000 2.233 106 M HA 0.512 5.009 4.480 0.029 0.000 0.355 106 M C -0.408 175.931 176.300 0.064 0.000 1.191 106 M CA 0.044 55.377 55.300 0.056 0.000 1.101 106 M CB 0.594 33.222 32.600 0.047 0.000 1.592 106 M HN 0.449 nan 8.290 nan 0.000 0.461 107 K N 3.469 123.916 120.400 0.078 0.000 2.281 107 K HA 0.473 4.810 4.320 0.029 0.000 0.242 107 K C -1.205 175.440 176.600 0.075 0.000 0.971 107 K CA -0.770 55.570 56.287 0.089 0.000 0.834 107 K CB 1.611 34.182 32.500 0.119 0.000 1.181 107 K HN 0.638 nan 8.250 nan 0.000 0.435 108 K N 1.761 122.215 120.400 0.090 0.000 2.185 108 K HA 0.283 4.621 4.320 0.029 0.000 0.269 108 K C -0.846 175.823 176.600 0.116 0.000 0.987 108 K CA -0.339 55.975 56.287 0.045 0.000 0.865 108 K CB 0.750 33.262 32.500 0.021 0.000 1.090 108 K HN 0.392 nan 8.250 nan 0.000 0.450 109 K N 3.400 123.711 120.400 -0.147 0.000 2.435 109 K HA 0.458 4.796 4.320 0.029 0.000 0.251 109 K C -1.561 174.702 176.600 -0.562 0.000 0.954 109 K CA -1.138 54.994 56.287 -0.258 0.000 0.820 109 K CB 1.827 34.218 32.500 -0.181 0.000 1.292 109 K HN 0.286 nan 8.250 nan 0.000 0.436 110 L N 2.817 123.792 121.223 -0.414 0.000 2.485 110 L HA 0.444 4.802 4.340 0.029 0.000 0.260 110 L C -1.982 174.651 176.870 -0.395 0.000 0.998 110 L CA -0.217 54.456 54.840 -0.279 0.000 0.883 110 L CB 0.528 42.620 42.059 0.056 0.000 1.196 110 L HN 0.489 nan 8.230 nan 0.000 0.443 111 F N 3.059 123.099 119.950 0.151 0.000 2.366 111 F HA 0.675 5.221 4.527 0.032 0.000 0.366 111 F C 0.485 176.360 175.800 0.125 0.000 1.096 111 F CA -0.427 57.635 58.000 0.105 0.000 1.060 111 F CB 1.885 40.937 39.000 0.087 0.000 1.282 111 F HN 0.372 nan 8.300 nan 0.000 0.450 112 T N 1.698 116.359 114.554 0.179 0.000 2.933 112 T HA 0.498 4.866 4.350 0.029 0.000 0.305 112 T C -0.702 174.010 174.700 0.021 0.000 1.092 112 T CA -0.386 61.776 62.100 0.104 0.000 1.008 112 T CB 1.235 70.157 68.868 0.091 0.000 1.102 112 T HN 0.362 nan 8.240 nan 0.000 0.469 113 T N 5.062 119.615 114.554 -0.001 0.000 2.749 113 T HA 0.594 4.962 4.350 0.029 0.000 0.287 113 T C -0.235 174.432 174.700 -0.055 0.000 0.970 113 T CA -0.364 61.710 62.100 -0.043 0.000 0.980 113 T CB 0.115 68.959 68.868 -0.040 0.000 0.924 113 T HN 0.471 nan 8.240 nan 0.000 0.456 114 I N 4.506 125.024 120.570 -0.088 0.000 2.406 114 I HA 0.505 4.693 4.170 0.029 0.000 0.290 114 I C 0.031 176.087 176.117 -0.101 0.000 0.999 114 I CA -0.894 60.350 61.300 -0.094 0.000 1.124 114 I CB 1.465 39.388 38.000 -0.128 0.000 1.289 114 I HN 0.570 nan 8.210 nan 0.000 0.441 115 K N 3.947 124.304 120.400 -0.072 0.000 2.509 115 K HA 0.780 5.117 4.320 0.029 0.000 0.266 115 K C -0.361 176.214 176.600 -0.043 0.000 0.987 115 K CA -0.957 55.290 56.287 -0.066 0.000 0.868 115 K CB 1.739 34.203 32.500 -0.060 0.000 1.421 115 K HN 0.521 nan 8.250 nan 0.000 0.444 116 G N -0.920 107.858 108.800 -0.037 0.000 2.539 116 G HA2 0.415 4.393 3.960 0.029 0.000 0.258 116 G HA3 0.415 4.393 3.960 0.029 0.000 0.258 116 G C 0.805 175.688 174.900 -0.028 0.000 1.202 116 G CA -0.126 44.961 45.100 -0.022 0.000 0.851 116 G HN 1.233 nan 8.290 nan 0.000 0.556 117 G N -0.307 108.476 108.800 -0.028 0.000 2.217 117 G HA2 -0.169 3.808 3.960 0.029 0.000 0.246 117 G HA3 -0.169 3.808 3.960 0.029 0.000 0.246 117 G C 0.416 175.296 174.900 -0.034 0.000 0.990 117 G CA 0.945 46.026 45.100 -0.031 0.000 0.627 117 G HN 1.564 nan 8.290 nan 0.000 0.522 118 R N -0.863 119.617 120.500 -0.034 0.000 2.709 118 R HA 0.591 4.949 4.340 0.029 0.000 0.270 118 R C -1.460 174.819 176.300 -0.035 0.000 1.038 118 R CA -1.119 54.960 56.100 -0.036 0.000 0.872 118 R CB 0.283 30.564 30.300 -0.031 0.000 1.259 118 R HN 0.256 nan 8.270 nan 0.000 0.473 119 L N 3.183 124.382 121.223 -0.040 0.000 2.305 119 L HA 0.301 4.659 4.340 0.029 0.000 0.281 119 L C 0.375 177.228 176.870 -0.028 0.000 1.085 119 L CA -0.970 53.846 54.840 -0.040 0.000 0.813 119 L CB 0.983 43.008 42.059 -0.058 0.000 1.157 119 L HN 0.776 nan 8.230 nan 0.000 0.436 120 N N 2.728 121.415 118.700 -0.022 0.000 2.327 120 N HA -0.038 4.720 4.740 0.029 0.000 0.257 120 N C 0.685 176.196 175.510 0.002 0.000 1.281 120 N CA -0.456 52.586 53.050 -0.013 0.000 0.942 120 N CB 0.099 38.577 38.487 -0.015 0.000 1.199 120 N HN 0.602 nan 8.380 nan 0.000 0.532 121 N N -0.212 118.492 118.700 0.008 0.000 2.453 121 N HA -0.124 4.634 4.740 0.029 0.000 0.183 121 N C 0.939 176.482 175.510 0.055 0.000 1.041 121 N CA 0.829 53.890 53.050 0.017 0.000 0.900 121 N CB -0.345 38.142 38.487 -0.000 0.000 0.961 121 N HN 0.616 nan 8.380 nan 0.000 0.443 122 L N -0.834 120.434 121.223 0.075 0.000 2.592 122 L HA 0.271 4.629 4.340 0.029 0.000 0.227 122 L C 1.295 178.322 176.870 0.260 0.000 1.127 122 L CA 0.427 55.365 54.840 0.163 0.000 0.884 122 L CB -0.300 41.841 42.059 0.137 0.000 1.065 122 L HN 0.372 nan 8.230 nan 0.000 0.457 123 G N 0.466 109.346 108.800 0.134 0.000 2.175 123 G HA2 -0.249 3.728 3.960 0.029 0.000 0.244 123 G HA3 -0.249 3.728 3.960 0.029 0.000 0.244 123 G C 0.155 175.044 174.900 -0.020 0.000 0.982 123 G CA -0.294 44.824 45.100 0.031 0.000 0.641 123 G HN 0.210 nan 8.290 nan 0.000 0.527 124 L N 0.577 121.803 121.223 0.004 0.000 2.350 124 L HA 0.799 5.157 4.340 0.029 0.000 0.275 124 L C 0.624 177.481 176.870 -0.022 0.000 1.099 124 L CA -0.071 54.747 54.840 -0.037 0.000 0.808 124 L CB 1.866 43.851 42.059 -0.124 0.000 1.149 124 L HN 0.209 nan 8.230 nan 0.000 0.442 125 T N 2.514 117.077 114.554 0.016 0.000 2.802 125 T HA 0.567 4.934 4.350 0.029 0.000 0.311 125 T C -1.406 173.346 174.700 0.086 0.000 1.405 125 T CA -0.545 61.572 62.100 0.028 0.000 1.016 125 T CB 1.143 70.020 68.868 0.016 0.000 1.352 125 T HN 0.344 nan 8.240 nan 0.000 0.498 126 L N 3.295 124.552 121.223 0.057 0.000 2.329 126 L HA 0.618 4.976 4.340 0.029 0.000 0.279 126 L C 0.057 177.002 176.870 0.124 0.000 1.014 126 L CA -0.940 53.948 54.840 0.081 0.000 0.814 126 L CB 1.736 43.787 42.059 -0.013 0.000 1.257 126 L HN 0.596 nan 8.230 nan 0.000 0.424 127 N N 2.193 121.020 118.700 0.212 0.000 2.491 127 N HA 0.472 5.230 4.740 0.029 0.000 0.274 127 N C -1.218 174.386 175.510 0.157 0.000 1.023 127 N CA -0.339 52.819 53.050 0.179 0.000 0.902 127 N CB 2.164 40.800 38.487 0.249 0.000 1.267 127 N HN 0.723 nan 8.380 nan 0.000 0.503 128 A N 3.814 126.684 122.820 0.083 0.000 2.279 128 A HA 0.291 4.629 4.320 0.029 0.000 0.306 128 A C 0.953 178.547 177.584 0.017 0.000 1.300 128 A CA -0.420 51.657 52.037 0.065 0.000 0.925 128 A CB 0.580 19.601 19.000 0.035 0.000 1.152 128 A HN 0.662 nan 8.150 nan 0.000 0.544 129 K N 1.156 121.574 120.400 0.030 0.000 2.137 129 K HA 0.078 4.416 4.320 0.029 0.000 0.202 129 K C -0.061 176.301 176.600 -0.395 0.000 1.052 129 K CA 1.354 57.579 56.287 -0.103 0.000 0.961 129 K CB -0.114 32.419 32.500 0.055 0.000 0.741 129 K HN 0.898 nan 8.250 nan 0.000 0.452 130 H N -3.005 116.100 119.070 0.059 0.000 2.990 130 H HA 0.346 4.919 4.556 0.028 0.000 0.336 130 H C 0.424 175.789 175.328 0.061 0.000 1.306 130 H CA -0.019 56.059 56.048 0.050 0.000 1.118 130 H CB 1.494 31.282 29.762 0.044 0.000 1.856 130 H HN -0.089 nan 8.280 nan 0.000 0.538 131 A N 0.422 123.352 122.820 0.184 0.000 1.948 131 A HA -0.221 4.117 4.320 0.029 0.000 0.220 131 A C 2.023 179.701 177.584 0.156 0.000 1.177 131 A CA 2.405 54.524 52.037 0.137 0.000 0.636 131 A CB -1.069 17.994 19.000 0.106 0.000 0.815 131 A HN 0.682 nan 8.150 nan 0.000 0.449 132 S N -1.224 114.570 115.700 0.156 0.000 2.515 132 S HA 0.004 4.492 4.470 0.029 0.000 0.231 132 S C 0.644 175.334 174.600 0.150 0.000 0.987 132 S CA 0.907 59.183 58.200 0.125 0.000 0.936 132 S CB -0.043 63.192 63.200 0.059 0.000 0.766 132 S HN 0.648 nan 8.310 nan 0.000 0.528 133 E N 0.575 120.893 120.200 0.196 0.000 2.914 133 E HA 0.399 4.766 4.350 0.029 0.000 0.246 133 E C -1.427 175.296 176.600 0.204 0.000 1.146 133 E CA -0.322 56.197 56.400 0.198 0.000 0.803 133 E CB 0.526 30.349 29.700 0.206 0.000 1.409 133 E HN 0.430 nan 8.360 nan 0.000 0.392 134 I N 3.209 123.918 120.570 0.231 0.000 2.307 134 I HA 0.302 4.489 4.170 0.029 0.000 0.289 134 I C -0.215 176.082 176.117 0.300 0.000 1.021 134 I CA -0.752 60.683 61.300 0.224 0.000 1.224 134 I CB 0.882 38.995 38.000 0.188 0.000 1.376 134 I HN 0.276 nan 8.210 nan 0.000 0.470 135 N N 6.431 125.286 118.700 0.258 0.000 2.399 135 N HA 0.418 5.176 4.740 0.029 0.000 0.295 135 N C -0.939 174.650 175.510 0.131 0.000 1.048 135 N CA -0.624 52.567 53.050 0.235 0.000 0.886 135 N CB 2.775 41.404 38.487 0.237 0.000 1.185 135 N HN 0.343 nan 8.380 nan 0.000 0.487 136 L N 2.904 124.145 121.223 0.031 0.000 2.289 136 L HA 0.464 4.822 4.340 0.029 0.000 0.285 136 L C -1.411 175.292 176.870 -0.278 0.000 1.049 136 L CA -0.336 54.497 54.840 -0.012 0.000 0.804 136 L CB 0.199 42.346 42.059 0.147 0.000 1.195 136 L HN 0.391 nan 8.230 nan 0.000 0.428 137 Y N 3.916 124.240 120.300 0.039 0.000 2.485 137 Y HA 0.386 4.952 4.550 0.027 0.000 0.345 137 Y C -1.109 174.817 175.900 0.043 0.000 0.998 137 Y CA -0.424 57.706 58.100 0.051 0.000 1.059 137 Y CB 1.631 40.127 38.460 0.060 0.000 1.234 137 Y HN 0.551 nan 8.280 nan 0.000 0.461 138 Y N 4.024 124.404 120.300 0.134 0.000 2.385 138 Y HA 0.307 4.872 4.550 0.024 0.000 0.341 138 Y C 0.476 176.472 175.900 0.159 0.000 0.965 138 Y CA -0.768 57.393 58.100 0.102 0.000 1.180 138 Y CB -0.060 38.523 38.460 0.206 0.000 1.139 138 Y HN 0.929 nan 8.280 nan 0.000 0.502 139 Q N 2.044 121.579 119.800 -0.442 0.000 2.024 139 Q HA -0.376 3.982 4.340 0.029 0.000 0.378 139 Q C 0.149 176.084 176.000 -0.109 0.000 0.665 139 Q CA 2.108 57.708 55.803 -0.338 0.000 0.962 139 Q CB -0.993 27.441 28.738 -0.508 0.000 2.463 139 Q HN 0.767 nan 8.270 nan 0.000 0.806 140 D N 0.893 121.267 120.400 -0.044 0.000 2.369 140 D HA 0.065 4.722 4.640 0.029 0.000 0.211 140 D C 0.002 176.441 176.300 0.233 0.000 1.077 140 D CA 0.213 54.226 54.000 0.021 0.000 0.842 140 D CB 0.199 40.998 40.800 -0.000 0.000 0.947 140 D HN 0.255 nan 8.370 nan 0.000 0.509 141 E N 1.003 121.385 120.200 0.302 0.000 2.229 141 E HA 0.007 4.375 4.350 0.029 0.000 0.283 141 E C -0.833 176.022 176.600 0.426 0.000 1.030 141 E CA -0.580 56.037 56.400 0.363 0.000 0.836 141 E CB 0.707 30.609 29.700 0.337 0.000 1.068 141 E HN -0.026 nan 8.360 nan 0.000 0.401 142 Y N 5.328 125.761 120.300 0.222 0.000 2.442 142 Y HA 0.101 4.659 4.550 0.014 0.000 0.330 142 Y C -0.027 175.844 175.900 -0.049 0.000 1.129 142 Y CA 0.227 58.252 58.100 -0.126 0.000 1.365 142 Y CB 0.544 38.945 38.460 -0.097 0.000 1.233 142 Y HN 0.627 nan 8.280 nan 0.000 0.529 143 L N 3.212 123.897 121.223 -0.897 0.000 2.453 143 L HA 0.304 4.662 4.340 0.029 0.000 0.190 143 L C 0.261 176.530 176.870 -1.001 0.000 1.093 143 L CA 0.260 54.714 54.840 -0.644 0.000 0.834 143 L CB -0.122 41.794 42.059 -0.239 0.000 1.090 143 L HN 0.507 nan 8.230 nan 0.000 0.489 144 S N -1.736 113.344 115.700 -1.032 0.000 2.625 144 S HA 0.556 5.044 4.470 0.029 0.000 0.271 144 S C -0.976 173.522 174.600 -0.171 0.000 1.161 144 S CA -0.585 57.294 58.200 -0.534 0.000 0.820 144 S CB 2.443 65.430 63.200 -0.355 0.000 1.137 144 S HN 0.012 nan 8.310 nan 0.000 0.470 145 T N 1.693 116.192 114.554 -0.090 0.000 2.881 145 T HA 0.473 4.840 4.350 0.029 0.000 0.290 145 T C -1.543 173.098 174.700 -0.097 0.000 1.000 145 T CA -0.393 61.766 62.100 0.099 0.000 0.978 145 T CB 0.792 69.754 68.868 0.157 0.000 0.997 145 T HN 0.457 nan 8.240 nan 0.000 0.443 146 W N 2.124 123.461 121.300 0.062 0.000 2.520 146 W HA 0.406 5.083 4.660 0.029 0.000 0.323 146 W C -0.468 176.096 176.519 0.076 0.000 1.062 146 W CA -0.409 56.975 57.345 0.065 0.000 1.215 146 W CB 1.727 31.224 29.460 0.061 0.000 1.340 146 W HN 0.556 nan 8.180 nan 0.000 0.516 147 D N 3.856 124.398 120.400 0.237 0.000 2.461 147 D HA 0.330 4.988 4.640 0.029 0.000 0.240 147 D C -0.973 175.449 176.300 0.202 0.000 1.094 147 D CA -0.179 53.927 54.000 0.176 0.000 0.868 147 D CB 0.501 41.356 40.800 0.091 0.000 1.062 147 D HN 0.168 nan 8.370 nan 0.000 0.530 148 L N 3.334 124.694 121.223 0.228 0.000 2.276 148 L HA 0.342 4.700 4.340 0.029 0.000 0.286 148 L C 0.466 177.424 176.870 0.147 0.000 1.061 148 L CA -0.759 54.240 54.840 0.265 0.000 0.807 148 L CB 0.920 43.174 42.059 0.324 0.000 1.177 148 L HN 0.312 nan 8.230 nan 0.000 0.429 149 N N 3.786 122.517 118.700 0.051 0.000 2.462 149 N HA 0.212 4.969 4.740 0.029 0.000 0.242 149 N C -0.306 175.047 175.510 -0.262 0.000 1.010 149 N CA -0.351 52.652 53.050 -0.080 0.000 0.939 149 N CB 1.079 39.504 38.487 -0.103 0.000 1.127 149 N HN 0.441 nan 8.380 nan 0.000 0.509 150 L N 2.582 123.730 121.223 -0.125 0.000 2.888 150 L HA 0.256 4.613 4.340 0.029 0.000 0.237 150 L C 1.607 178.402 176.870 -0.125 0.000 1.288 150 L CA 0.191 54.957 54.840 -0.123 0.000 1.110 150 L CB -0.355 41.750 42.059 0.077 0.000 1.441 150 L HN 0.508 nan 8.230 nan 0.000 0.474 151 S N -0.473 115.111 115.700 -0.193 0.000 2.388 151 S HA -0.095 4.393 4.470 0.029 0.000 0.223 151 S C 2.031 176.569 174.600 -0.103 0.000 1.034 151 S CA 0.653 58.783 58.200 -0.116 0.000 0.963 151 S CB 0.079 63.213 63.200 -0.110 0.000 0.827 151 S HN 0.473 nan 8.310 nan 0.000 0.481 152 K N 1.349 121.649 120.400 -0.168 0.000 2.160 152 K HA -0.123 4.214 4.320 0.029 0.000 0.206 152 K C 1.401 177.993 176.600 -0.013 0.000 1.047 152 K CA 1.449 57.676 56.287 -0.100 0.000 0.930 152 K CB -0.218 32.205 32.500 -0.129 0.000 0.720 152 K HN 0.589 nan 8.250 nan 0.000 0.450 153 I N -2.951 117.637 120.570 0.030 0.000 3.877 153 I HA 0.163 4.351 4.170 0.029 0.000 0.332 153 I C 0.640 176.899 176.117 0.238 0.000 1.525 153 I CA -0.352 61.048 61.300 0.166 0.000 1.146 153 I CB 0.425 38.600 38.000 0.292 0.000 1.137 153 I HN -0.042 nan 8.210 nan 0.000 0.424 154 E N 2.320 122.603 120.200 0.138 0.000 2.085 154 E HA -0.072 4.296 4.350 0.029 0.000 0.194 154 E C 0.064 176.783 176.600 0.198 0.000 0.994 154 E CA 1.224 57.720 56.400 0.160 0.000 0.801 154 E CB 0.144 29.880 29.700 0.061 0.000 0.743 154 E HN 0.555 nan 8.360 nan 0.000 0.453 155 K N 0.846 121.314 120.400 0.114 0.000 2.535 155 K HA 0.378 4.715 4.320 0.029 0.000 0.253 155 K C -1.034 175.619 176.600 0.087 0.000 0.953 155 K CA -0.229 56.124 56.287 0.110 0.000 0.863 155 K CB 1.926 34.518 32.500 0.153 0.000 1.111 155 K HN -0.054 nan 8.250 nan 0.000 0.431 156 L N 3.085 124.261 121.223 -0.079 0.000 2.309 156 L HA 0.466 4.824 4.340 0.029 0.000 0.282 156 L C -0.430 176.347 176.870 -0.154 0.000 1.036 156 L CA -1.221 53.542 54.840 -0.128 0.000 0.806 156 L CB 1.889 43.791 42.059 -0.261 0.000 1.220 156 L HN 0.309 nan 8.230 nan 0.000 0.429 157 V N 4.891 124.690 119.914 -0.191 0.000 2.313 157 V HA 0.261 4.399 4.120 0.029 0.000 0.278 157 V C -0.250 175.687 176.094 -0.262 0.000 1.017 157 V CA -0.461 61.671 62.300 -0.280 0.000 0.823 157 V CB 1.636 33.197 31.823 -0.436 0.000 1.010 157 V HN 0.391 nan 8.190 nan 0.000 0.443 158 L N 7.620 128.719 121.223 -0.207 0.000 2.272 158 L HA 0.734 5.091 4.340 0.029 0.000 0.289 158 L C -0.492 176.188 176.870 -0.317 0.000 1.032 158 L CA 0.150 54.834 54.840 -0.260 0.000 0.810 158 L CB 1.588 43.524 42.059 -0.206 0.000 1.205 158 L HN 0.411 nan 8.230 nan 0.000 0.422 159 V N 5.344 125.010 119.914 -0.413 0.000 2.531 159 V HA 0.487 4.624 4.120 0.029 0.000 0.301 159 V C -0.612 175.310 176.094 -0.288 0.000 1.034 159 V CA -0.529 61.619 62.300 -0.253 0.000 0.865 159 V CB 1.422 33.169 31.823 -0.126 0.000 0.995 159 V HN 0.494 nan 8.190 nan 0.000 0.424 160 F N 2.483 122.536 119.950 0.171 0.000 2.421 160 F HA 0.802 5.346 4.527 0.029 0.000 0.337 160 F C 0.574 176.428 175.800 0.090 0.000 1.105 160 F CA -0.552 57.529 58.000 0.136 0.000 1.049 160 F CB 1.808 40.864 39.000 0.093 0.000 1.139 160 F HN 0.583 nan 8.300 nan 0.000 0.479 161 A N 2.732 125.655 122.820 0.172 0.000 2.318 161 A HA 0.625 4.962 4.320 0.029 0.000 0.324 161 A C -0.431 177.151 177.584 -0.003 0.000 1.170 161 A CA -0.804 51.158 52.037 -0.124 0.000 0.810 161 A CB 0.611 19.351 19.000 -0.434 0.000 1.198 161 A HN 0.604 nan 8.150 nan 0.000 0.484 162 E N 1.334 121.492 120.200 -0.070 0.000 2.366 162 E HA 0.395 4.762 4.350 0.029 0.000 0.266 162 E C 0.255 176.907 176.600 0.086 0.000 1.051 162 E CA 0.186 56.602 56.400 0.025 0.000 0.884 162 E CB 1.174 30.902 29.700 0.048 0.000 1.006 162 E HN 0.737 nan 8.360 nan 0.000 0.417 163 T N -1.109 113.504 114.554 0.100 0.000 2.908 163 T HA 0.741 5.109 4.350 0.029 0.000 0.290 163 T C 0.096 174.777 174.700 -0.033 0.000 1.034 163 T CA -0.807 61.272 62.100 -0.035 0.000 1.010 163 T CB 0.842 69.601 68.868 -0.182 0.000 1.068 163 T HN 0.290 nan 8.240 nan 0.000 0.481 164 I N 1.701 122.164 120.570 -0.178 0.000 2.465 164 I HA 0.653 4.840 4.170 0.029 0.000 0.291 164 I C 0.698 176.680 176.117 -0.224 0.000 1.014 164 I CA -0.222 60.921 61.300 -0.263 0.000 1.093 164 I CB 1.434 39.159 38.000 -0.458 0.000 1.267 164 I HN 1.315 nan 8.210 nan 0.000 0.431 165 G N 4.710 113.411 108.800 -0.165 0.000 2.663 165 G HA2 -0.158 3.820 3.960 0.029 0.000 0.686 165 G HA3 -0.158 3.820 3.960 0.029 0.000 0.686 165 G C -0.638 174.206 174.900 -0.094 0.000 1.288 165 G CA -0.910 44.112 45.100 -0.129 0.000 0.836 165 G HN 0.824 nan 8.290 nan 0.000 0.584 166 R N 0.419 120.883 120.500 -0.061 0.000 2.623 166 R HA 0.536 4.893 4.340 0.029 0.000 0.271 166 R C 1.012 177.313 176.300 0.000 0.000 1.043 166 R CA 0.317 56.402 56.100 -0.024 0.000 1.083 166 R CB 0.225 30.520 30.300 -0.009 0.000 0.974 166 R HN 1.762 nan 8.270 nan 0.000 0.436 167 A N 3.858 126.693 122.820 0.025 0.000 2.511 167 A HA 0.088 4.426 4.320 0.029 0.000 0.242 167 A C 0.102 177.756 177.584 0.117 0.000 1.069 167 A CA 0.033 52.113 52.037 0.071 0.000 0.763 167 A CB 0.040 19.082 19.000 0.070 0.000 1.001 167 A HN 1.037 nan 8.150 nan 0.000 0.498 168 N N -0.540 118.274 118.700 0.189 0.000 2.753 168 N HA -0.169 4.588 4.740 0.029 0.000 0.251 168 N C 0.206 175.953 175.510 0.395 0.000 1.097 168 N CA 1.461 54.676 53.050 0.274 0.000 0.786 168 N CB -2.048 36.541 38.487 0.170 0.000 1.137 168 N HN 1.115 nan 8.380 nan 0.000 0.566 169 S N -0.800 115.035 115.700 0.226 0.000 2.610 169 S HA 0.551 5.039 4.470 0.029 0.000 0.273 169 S C -1.161 173.298 174.600 -0.235 0.000 1.274 169 S CA -1.041 57.196 58.200 0.062 0.000 1.023 169 S CB 2.470 65.658 63.200 -0.020 0.000 0.962 169 S HN -0.098 nan 8.310 nan 0.000 0.523 170 P HA -0.017 nan 4.420 nan 0.000 0.228 170 P C 0.285 177.339 177.300 -0.409 0.000 1.151 170 P CA 0.952 63.361 63.100 -1.151 0.000 0.770 170 P CB -0.056 30.948 31.700 -1.159 0.000 0.786 171 E N -0.423 119.626 120.200 -0.253 0.000 2.479 171 E HA 0.044 4.411 4.350 0.029 0.000 0.193 171 E C 0.621 177.150 176.600 -0.119 0.000 1.049 171 E CA -0.112 56.198 56.400 -0.149 0.000 0.870 171 E CB -0.261 29.362 29.700 -0.128 0.000 0.944 171 E HN 0.408 nan 8.360 nan 0.000 0.492 172 E N 1.568 121.706 120.200 -0.103 0.000 2.414 172 E HA -0.028 4.340 4.350 0.029 0.000 0.263 172 E C -0.404 176.061 176.600 -0.226 0.000 1.000 172 E CA 0.336 56.634 56.400 -0.170 0.000 0.914 172 E CB 0.440 30.078 29.700 -0.103 0.000 0.948 172 E HN 0.101 nan 8.360 nan 0.000 0.444 173 Q N 2.393 121.954 119.800 -0.400 0.000 2.399 173 Q HA 0.501 4.859 4.340 0.029 0.000 0.276 173 Q C -1.360 174.326 176.000 -0.522 0.000 1.098 173 Q CA -0.781 54.878 55.803 -0.240 0.000 0.827 173 Q CB 1.828 30.561 28.738 -0.008 0.000 1.386 173 Q HN 0.410 nan 8.270 nan 0.000 0.443 174 F N 0.428 120.456 119.950 0.130 0.000 2.539 174 F HA 0.303 4.847 4.527 0.029 0.000 0.318 174 F C -0.504 175.123 175.800 -0.289 0.000 1.135 174 F CA -0.623 57.294 58.000 -0.139 0.000 0.915 174 F CB 1.645 40.446 39.000 -0.332 0.000 1.176 174 F HN 0.492 nan 8.300 nan 0.000 0.440 175 H N 4.217 122.978 119.070 -0.516 0.000 2.762 175 H HA 0.397 4.971 4.556 0.029 0.000 0.310 175 H C -1.363 173.709 175.328 -0.426 0.000 1.004 175 H CA -0.905 54.775 56.048 -0.614 0.000 1.267 175 H CB 0.740 29.761 29.762 -1.235 0.000 1.437 175 H HN 0.489 nan 8.280 nan 0.000 0.498 176 F N 4.043 123.954 119.950 -0.065 0.000 2.438 176 F HA 0.056 4.601 4.527 0.029 0.000 0.360 176 F C 1.640 177.263 175.800 -0.294 0.000 1.118 176 F CA -0.022 57.911 58.000 -0.112 0.000 1.164 176 F CB 1.369 40.351 39.000 -0.030 0.000 1.131 176 F HN 0.566 nan 8.300 nan 0.000 0.527 177 T N -1.097 113.345 114.554 -0.185 0.000 2.971 177 T HA 0.224 4.591 4.350 0.029 0.000 0.252 177 T C 0.084 174.720 174.700 -0.105 0.000 1.022 177 T CA -0.255 61.679 62.100 -0.276 0.000 0.980 177 T CB -0.021 68.632 68.868 -0.358 0.000 1.044 177 T HN 0.507 nan 8.240 nan 0.000 0.501 178 K N 0.306 120.709 120.400 0.006 0.000 2.527 178 K HA 0.839 5.177 4.320 0.029 0.000 0.260 178 K C -1.632 174.998 176.600 0.051 0.000 0.937 178 K CA -1.218 55.073 56.287 0.007 0.000 0.826 178 K CB 2.268 34.807 32.500 0.064 0.000 1.359 178 K HN 0.126 nan 8.250 nan 0.000 0.434 179 A N 1.689 124.404 122.820 -0.174 0.000 2.572 179 A HA 0.749 5.086 4.320 0.029 0.000 0.295 179 A C -2.057 175.244 177.584 -0.471 0.000 1.072 179 A CA -0.776 51.150 52.037 -0.184 0.000 0.691 179 A CB 1.153 20.048 19.000 -0.175 0.000 1.291 179 A HN 0.618 nan 8.150 nan 0.000 0.404 180 Y N -0.091 120.175 120.300 -0.056 0.000 2.492 180 Y HA 0.636 5.204 4.550 0.030 0.000 0.346 180 Y C -0.046 175.772 175.900 -0.137 0.000 0.997 180 Y CA -0.484 57.582 58.100 -0.057 0.000 1.025 180 Y CB 2.532 40.995 38.460 0.006 0.000 1.263 180 Y HN 0.777 nan 8.280 nan 0.000 0.454 181 M N 4.413 124.019 119.600 0.010 0.000 2.205 181 M HA 0.641 5.138 4.480 0.029 0.000 0.344 181 M C -2.181 174.080 176.300 -0.065 0.000 1.085 181 M CA -0.661 54.590 55.300 -0.081 0.000 1.001 181 M CB 0.609 33.139 32.600 -0.117 0.000 1.626 181 M HN 0.640 nan 8.290 nan 0.000 0.442 182 L N 5.248 126.350 121.223 -0.202 0.000 2.333 182 L HA 0.735 5.093 4.340 0.029 0.000 0.280 182 L C -0.052 176.589 176.870 -0.383 0.000 1.004 182 L CA -0.162 54.446 54.840 -0.387 0.000 0.820 182 L CB 2.022 43.563 42.059 -0.862 0.000 1.247 182 L HN 0.848 nan 8.230 nan 0.000 0.416 183 T N -1.738 112.781 114.554 -0.058 0.000 2.778 183 T HA 0.608 4.976 4.350 0.029 0.000 0.293 183 T C -0.537 174.328 174.700 0.276 0.000 1.144 183 T CA -0.919 61.263 62.100 0.137 0.000 1.010 183 T CB 1.580 70.513 68.868 0.108 0.000 1.325 183 T HN 0.581 nan 8.240 nan 0.000 0.515 184 E N -0.095 120.235 120.200 0.216 0.000 2.260 184 E HA -0.153 4.215 4.350 0.029 0.000 0.204 184 E C -0.351 176.342 176.600 0.155 0.000 1.319 184 E CA 0.085 56.579 56.400 0.156 0.000 0.679 184 E CB -1.312 28.457 29.700 0.116 0.000 1.158 184 E HN 0.654 nan 8.360 nan 0.000 0.376 185 I N 1.178 121.831 120.570 0.137 0.000 2.752 185 I HA -0.030 4.158 4.170 0.029 0.000 0.287 185 I C 0.865 176.946 176.117 -0.060 0.000 1.188 185 I CA 0.001 61.264 61.300 -0.062 0.000 1.427 185 I CB 0.366 38.318 38.000 -0.081 0.000 1.365 185 I HN 0.210 nan 8.210 nan 0.000 0.585 186 N N 5.073 123.702 118.700 -0.117 0.000 2.434 186 N HA 0.126 4.884 4.740 0.029 0.000 0.266 186 N C -1.044 174.432 175.510 -0.056 0.000 1.223 186 N CA -0.449 52.563 53.050 -0.065 0.000 0.972 186 N CB 0.561 39.009 38.487 -0.065 0.000 1.207 186 N HN 0.548 nan 8.380 nan 0.000 0.525 187 D N 0.037 120.422 120.400 -0.026 0.000 2.389 187 D HA 0.083 4.741 4.640 0.029 0.000 0.247 187 D C 1.258 177.547 176.300 -0.019 0.000 1.128 187 D CA -0.198 53.796 54.000 -0.010 0.000 0.884 187 D CB 0.500 41.305 40.800 0.007 0.000 1.194 187 D HN 0.512 nan 8.370 nan 0.000 0.441 188 I N -0.103 120.463 120.570 -0.006 0.000 3.793 188 I HA 0.073 4.261 4.170 0.029 0.000 0.315 188 I C 1.155 177.267 176.117 -0.008 0.000 1.275 188 I CA -0.242 61.050 61.300 -0.014 0.000 1.214 188 I CB 0.006 38.005 38.000 -0.001 0.000 1.018 188 I HN 0.197 nan 8.210 nan 0.000 0.439 189 T N 1.463 116.017 114.554 -0.000 0.000 2.708 189 T HA -0.169 4.198 4.350 0.029 0.000 0.266 189 T C 2.144 176.831 174.700 -0.021 0.000 1.037 189 T CA 2.185 64.281 62.100 -0.008 0.000 1.146 189 T CB -0.376 68.477 68.868 -0.025 0.000 0.865 189 T HN 0.693 nan 8.240 nan 0.000 0.435 190 S N 1.850 117.536 115.700 -0.024 0.000 2.402 190 S HA 0.048 4.535 4.470 0.029 0.000 0.229 190 S C 2.107 176.690 174.600 -0.029 0.000 1.021 190 S CA 0.642 58.826 58.200 -0.027 0.000 0.974 190 S CB -0.797 62.388 63.200 -0.025 0.000 0.800 190 S HN 0.397 nan 8.310 nan 0.000 0.484 191 L N 0.541 121.744 121.223 -0.033 0.000 2.093 191 L HA -0.012 4.345 4.340 0.029 0.000 0.208 191 L C 2.580 179.425 176.870 -0.043 0.000 1.085 191 L CA 0.769 55.585 54.840 -0.041 0.000 0.755 191 L CB -0.512 41.516 42.059 -0.052 0.000 0.904 191 L HN 0.281 nan 8.230 nan 0.000 0.435 192 I N 0.240 120.787 120.570 -0.039 0.000 2.142 192 I HA -0.257 3.931 4.170 0.029 0.000 0.240 192 I C 2.206 178.304 176.117 -0.031 0.000 1.078 192 I CA 1.488 62.764 61.300 -0.040 0.000 1.343 192 I CB -1.205 36.779 38.000 -0.027 0.000 1.046 192 I HN 0.356 nan 8.210 nan 0.000 0.405 193 N N 0.995 119.681 118.700 -0.023 0.000 2.244 193 N HA -0.145 4.612 4.740 0.029 0.000 0.183 193 N C 1.124 176.619 175.510 -0.026 0.000 1.016 193 N CA 1.078 54.116 53.050 -0.021 0.000 0.866 193 N CB -0.265 38.210 38.487 -0.020 0.000 0.980 193 N HN 0.351 nan 8.380 nan 0.000 0.430 194 D N -0.426 119.957 120.400 -0.029 0.000 2.349 194 D HA 0.129 4.787 4.640 0.029 0.000 0.224 194 D C 0.966 177.247 176.300 -0.031 0.000 1.029 194 D CA 0.323 54.305 54.000 -0.029 0.000 0.879 194 D CB -0.182 40.602 40.800 -0.027 0.000 0.906 194 D HN 0.289 nan 8.370 nan 0.000 0.528 195 G N 0.288 109.066 108.800 -0.036 0.000 2.160 195 G HA2 -0.293 3.685 3.960 0.029 0.000 0.244 195 G HA3 -0.293 3.685 3.960 0.029 0.000 0.244 195 G C 1.038 175.912 174.900 -0.043 0.000 1.022 195 G CA 0.449 45.525 45.100 -0.041 0.000 0.741 195 G HN 0.318 nan 8.290 nan 0.000 0.508 196 V N -0.734 119.153 119.914 -0.044 0.000 2.436 196 V HA 0.319 4.457 4.120 0.029 0.000 0.240 196 V C 1.488 177.549 176.094 -0.054 0.000 1.040 196 V CA 1.330 63.604 62.300 -0.043 0.000 1.052 196 V CB -0.074 31.725 31.823 -0.039 0.000 0.707 196 V HN 0.368 nan 8.190 nan 0.000 0.469 197 L N 1.801 122.985 121.223 -0.065 0.000 2.290 197 L HA 0.473 4.831 4.340 0.029 0.000 0.284 197 L C -0.382 176.427 176.870 -0.102 0.000 1.078 197 L CA 0.231 55.019 54.840 -0.087 0.000 0.815 197 L CB 1.256 43.260 42.059 -0.093 0.000 1.162 197 L HN 0.194 nan 8.230 nan 0.000 0.435 198 V N 3.053 122.896 119.914 -0.119 0.000 3.046 198 V HA 0.645 4.782 4.120 0.029 0.000 0.316 198 V C -0.519 175.467 176.094 -0.181 0.000 1.104 198 V CA -0.941 61.280 62.300 -0.132 0.000 1.006 198 V CB 1.997 33.759 31.823 -0.101 0.000 1.058 198 V HN 0.841 nan 8.190 nan 0.000 0.440 199 M N 2.370 121.848 119.600 -0.203 0.000 2.243 199 M HA 0.568 5.065 4.480 0.029 0.000 0.324 199 M C -1.757 174.432 176.300 -0.185 0.000 1.031 199 M CA -0.254 54.892 55.300 -0.257 0.000 0.949 199 M CB 1.381 33.731 32.600 -0.416 0.000 1.615 199 M HN 0.903 nan 8.290 nan 0.000 0.430 200 D N 4.948 125.261 120.400 -0.146 0.000 2.217 200 D HA 0.472 5.130 4.640 0.029 0.000 0.243 200 D C -0.876 175.371 176.300 -0.087 0.000 1.054 200 D CA -0.049 53.866 54.000 -0.143 0.000 0.838 200 D CB 1.741 42.382 40.800 -0.265 0.000 1.162 200 D HN 0.571 nan 8.370 nan 0.000 0.472 201 L N 2.051 123.242 121.223 -0.054 0.000 2.275 201 L HA 0.458 4.816 4.340 0.029 0.000 0.288 201 L C -0.475 176.359 176.870 -0.059 0.000 1.046 201 L CA -0.611 54.222 54.840 -0.012 0.000 0.805 201 L CB 1.168 43.231 42.059 0.006 0.000 1.193 201 L HN 0.368 nan 8.230 nan 0.000 0.426 202 C N 5.363 124.617 119.300 -0.077 0.000 3.002 202 C HA 0.544 5.021 4.460 0.029 0.000 0.248 202 C C -0.163 174.606 174.990 -0.368 0.000 1.153 202 C CA -0.688 58.225 59.018 -0.174 0.000 1.502 202 C CB -0.630 27.197 27.740 0.144 0.000 1.805 202 C HN 0.522 nan 8.230 nan 0.000 0.450 203 I N 3.471 123.647 120.570 -0.657 0.000 2.509 203 I HA 0.682 4.870 4.170 0.029 0.000 0.293 203 I C -0.518 175.148 176.117 -0.752 0.000 1.020 203 I CA 0.083 61.005 61.300 -0.630 0.000 1.088 203 I CB 1.800 39.421 38.000 -0.632 0.000 1.267 203 I HN 0.565 nan 8.210 nan 0.000 0.430 204 D N 3.910 123.986 120.400 -0.540 0.000 2.643 204 D HA 0.468 5.126 4.640 0.029 0.000 0.283 204 D C -1.302 174.908 176.300 -0.150 0.000 1.242 204 D CA -0.824 53.021 54.000 -0.258 0.000 0.863 204 D CB 1.782 42.579 40.800 -0.005 0.000 1.382 204 D HN 0.548 nan 8.370 nan 0.000 0.444 205 Q N 0.077 119.894 119.800 0.027 0.000 2.313 205 Q HA 0.245 4.603 4.340 0.029 0.000 0.260 205 Q C -1.988 174.062 176.000 0.084 0.000 0.972 205 Q CA -0.691 55.148 55.803 0.060 0.000 0.886 205 Q CB 1.960 30.777 28.738 0.132 0.000 1.373 205 Q HN 0.454 nan 8.270 nan 0.000 0.416 206 D N 4.400 124.838 120.400 0.064 0.000 2.338 206 D HA 0.102 4.760 4.640 0.029 0.000 0.255 206 D C 0.718 177.050 176.300 0.052 0.000 1.237 206 D CA 0.131 54.166 54.000 0.058 0.000 0.883 206 D CB 0.931 41.759 40.800 0.047 0.000 1.087 206 D HN 0.714 nan 8.370 nan 0.000 0.485 207 L N 2.868 124.123 121.223 0.053 0.000 2.552 207 L HA -0.091 4.267 4.340 0.029 0.000 0.227 207 L C 2.084 178.974 176.870 0.033 0.000 1.146 207 L CA 0.473 55.340 54.840 0.044 0.000 0.858 207 L CB -0.230 41.854 42.059 0.042 0.000 0.969 207 L HN 0.371 nan 8.230 nan 0.000 0.451 208 S N -1.535 114.183 115.700 0.031 0.000 2.593 208 S HA 0.099 4.587 4.470 0.029 0.000 0.217 208 S C 0.589 175.202 174.600 0.021 0.000 0.966 208 S CA -0.196 58.019 58.200 0.024 0.000 0.914 208 S CB 0.017 63.232 63.200 0.024 0.000 0.776 208 S HN 0.301 nan 8.310 nan 0.000 0.523 209 K N 0.686 121.100 120.400 0.023 0.000 2.443 209 K HA 0.438 4.775 4.320 0.029 0.000 0.251 209 K C 0.006 176.617 176.600 0.018 0.000 0.972 209 K CA -0.199 56.098 56.287 0.017 0.000 0.833 209 K CB 1.767 34.276 32.500 0.015 0.000 1.317 209 K HN 0.137 nan 8.250 nan 0.000 0.441 210 S N 0.044 115.752 115.700 0.012 0.000 2.597 210 S HA 0.107 4.594 4.470 0.029 0.000 0.224 210 S C 0.188 174.793 174.600 0.008 0.000 0.955 210 S CA -0.317 57.889 58.200 0.011 0.000 0.933 210 S CB -0.182 63.023 63.200 0.007 0.000 0.788 210 S HN 0.361 nan 8.310 nan 0.000 0.488 211 K N 1.691 122.094 120.400 0.005 0.000 2.414 211 K HA 0.372 4.710 4.320 0.029 0.000 0.272 211 K C 1.013 177.616 176.600 0.005 0.000 0.993 211 K CA 0.160 56.445 56.287 -0.003 0.000 0.964 211 K CB 0.291 32.784 32.500 -0.011 0.000 0.925 211 K HN 0.399 nan 8.250 nan 0.000 0.487 212 G N 2.776 111.573 108.800 -0.004 0.000 2.653 212 G HA2 0.218 4.195 3.960 0.029 0.000 0.265 212 G HA3 0.218 4.195 3.960 0.029 0.000 0.265 212 G C -2.342 172.543 174.900 -0.025 0.000 1.237 212 G CA -1.003 44.098 45.100 0.001 0.000 0.946 212 G HN 0.359 nan 8.290 nan 0.000 0.522 213 P HA 0.151 nan 4.420 nan 0.000 0.274 213 P C -0.703 176.514 177.300 -0.138 0.000 1.237 213 P CA -0.115 62.856 63.100 -0.215 0.000 0.793 213 P CB 0.543 31.881 31.700 -0.603 0.000 0.977 214 H N 1.191 120.101 119.070 -0.268 0.000 2.661 214 H HA 0.205 4.778 4.556 0.029 0.000 0.290 214 H C -0.782 174.412 175.328 -0.224 0.000 1.082 214 H CA -0.715 55.224 56.048 -0.181 0.000 1.234 214 H CB 0.256 29.954 29.762 -0.106 0.000 1.387 214 H HN 0.254 nan 8.280 nan 0.000 0.476 215 D N 4.071 124.442 120.400 -0.048 0.000 2.313 215 D HA 0.053 4.711 4.640 0.029 0.000 0.239 215 D C 0.673 176.941 176.300 -0.054 0.000 1.142 215 D CA -0.458 53.472 54.000 -0.117 0.000 0.847 215 D CB 0.883 41.640 40.800 -0.072 0.000 1.082 215 D HN 0.620 nan 8.370 nan 0.000 0.480 216 R N 2.540 122.957 120.500 -0.138 0.000 2.313 216 R HA 0.303 4.661 4.340 0.029 0.000 0.199 216 R C 0.796 177.044 176.300 -0.086 0.000 0.958 216 R CA 0.338 56.366 56.100 -0.121 0.000 1.047 216 R CB 0.034 30.298 30.300 -0.060 0.000 0.955 216 R HN 0.635 nan 8.270 nan 0.000 0.481 217 G N 1.987 110.820 108.800 0.056 0.000 3.039 217 G HA2 -0.139 3.839 3.960 0.029 0.000 0.686 217 G HA3 -0.139 3.839 3.960 0.029 0.000 0.686 217 G C -2.881 172.231 174.900 0.353 0.000 1.066 217 G CA -1.310 43.886 45.100 0.159 0.000 0.774 217 G HN -0.098 nan 8.290 nan 0.000 0.591 218 P HA 0.186 nan 4.420 nan 0.000 0.264 218 P C -0.122 177.287 177.300 0.183 0.000 1.193 218 P CA 0.266 63.529 63.100 0.273 0.000 0.763 218 P CB 0.260 32.113 31.700 0.254 0.000 0.810 219 H N 2.025 121.033 119.070 -0.102 0.000 2.562 219 H HA 0.337 4.910 4.556 0.029 0.000 0.314 219 H C -0.087 175.014 175.328 -0.377 0.000 1.079 219 H CA -0.522 55.339 56.048 -0.312 0.000 1.349 219 H CB 0.229 29.847 29.762 -0.240 0.000 1.432 219 H HN 0.286 nan 8.280 nan 0.000 0.479 220 L N 4.593 125.541 121.223 -0.458 0.000 2.281 220 L HA 0.383 4.741 4.340 0.029 0.000 0.285 220 L C -0.370 176.274 176.870 -0.376 0.000 1.074 220 L CA 0.072 54.608 54.840 -0.508 0.000 0.817 220 L CB 0.037 41.566 42.059 -0.883 0.000 1.168 220 L HN 0.619 nan 8.230 nan 0.000 0.434 221 R N 5.439 125.801 120.500 -0.230 0.000 2.795 221 R HA 0.697 5.055 4.340 0.029 0.000 0.275 221 R C -1.423 174.815 176.300 -0.103 0.000 0.981 221 R CA -0.983 55.034 56.100 -0.138 0.000 0.917 221 R CB 2.460 32.709 30.300 -0.085 0.000 1.202 221 R HN 0.652 nan 8.270 nan 0.000 0.469 222 I N 1.696 122.231 120.570 -0.058 0.000 2.722 222 I HA 0.390 4.577 4.170 0.029 0.000 0.295 222 I C -2.647 173.467 176.117 -0.006 0.000 1.161 222 I CA -2.636 58.644 61.300 -0.034 0.000 1.032 222 I CB 3.264 41.252 38.000 -0.020 0.000 1.244 222 I HN 0.352 nan 8.210 nan 0.000 0.421 223 P HA 0.146 nan 4.420 nan 0.000 0.271 223 P C 0.760 178.073 177.300 0.022 0.000 1.216 223 P CA -0.274 62.830 63.100 0.005 0.000 0.771 223 P CB 0.524 32.220 31.700 -0.006 0.000 0.864 224 I N 2.020 122.614 120.570 0.040 0.000 2.264 224 I HA -0.227 3.961 4.170 0.029 0.000 0.248 224 I C 1.982 178.108 176.117 0.015 0.000 1.111 224 I CA 2.149 63.483 61.300 0.058 0.000 1.382 224 I CB -1.848 36.214 38.000 0.103 0.000 1.060 224 I HN 0.372 nan 8.210 nan 0.000 0.418 225 S N 0.332 116.030 115.700 -0.005 0.000 2.537 225 S HA -0.107 4.381 4.470 0.029 0.000 0.240 225 S C 1.456 176.049 174.600 -0.013 0.000 0.981 225 S CA 0.676 58.864 58.200 -0.021 0.000 0.948 225 S CB -0.349 62.836 63.200 -0.024 0.000 0.759 225 S HN 0.517 nan 8.310 nan 0.000 0.531 226 K N 0.172 120.571 120.400 -0.001 0.000 2.438 226 K HA 0.401 4.739 4.320 0.029 0.000 0.205 226 K C 0.955 177.566 176.600 0.018 0.000 1.033 226 K CA -0.176 56.111 56.287 0.000 0.000 1.089 226 K CB 0.109 32.604 32.500 -0.009 0.000 0.857 226 K HN 0.276 nan 8.250 nan 0.000 0.522 227 L N 1.957 123.205 121.223 0.042 0.000 2.265 227 L HA -0.201 4.157 4.340 0.029 0.000 0.215 227 L C 1.787 178.735 176.870 0.130 0.000 1.117 227 L CA 1.243 56.149 54.840 0.110 0.000 0.782 227 L CB -0.295 41.839 42.059 0.125 0.000 0.914 227 L HN 0.335 nan 8.230 nan 0.000 0.441 228 D N -0.985 119.454 120.400 0.065 0.000 2.348 228 D HA -0.169 4.489 4.640 0.029 0.000 0.216 228 D C 1.734 178.056 176.300 0.037 0.000 0.970 228 D CA 0.692 54.728 54.000 0.061 0.000 0.889 228 D CB -0.023 40.795 40.800 0.029 0.000 0.912 228 D HN 0.083 nan 8.370 nan 0.000 0.524 229 K N -0.242 120.165 120.400 0.012 0.000 2.243 229 K HA 0.143 4.481 4.320 0.029 0.000 0.201 229 K C 1.716 178.284 176.600 -0.053 0.000 1.051 229 K CA 0.140 56.417 56.287 -0.016 0.000 0.970 229 K CB -0.320 32.167 32.500 -0.022 0.000 0.755 229 K HN 0.170 nan 8.250 nan 0.000 0.465 230 L N -1.074 120.097 121.223 -0.086 0.000 2.221 230 L HA 0.177 4.535 4.340 0.029 0.000 0.202 230 L C -0.340 176.283 176.870 -0.413 0.000 1.074 230 L CA 1.172 55.850 54.840 -0.270 0.000 0.795 230 L CB 0.064 41.915 42.059 -0.347 0.000 0.960 230 L HN -0.001 nan 8.230 nan 0.000 0.458 231 Y N -0.609 119.701 120.300 0.017 0.000 2.352 231 Y HA 0.420 4.988 4.550 0.030 0.000 0.339 231 Y C 1.367 177.279 175.900 0.021 0.000 0.992 231 Y CA -0.594 57.521 58.100 0.024 0.000 1.100 231 Y CB 1.259 39.736 38.460 0.028 0.000 1.192 231 Y HN -0.129 nan 8.280 nan 0.000 0.458 232 R N 0.996 121.601 120.500 0.174 0.000 2.161 232 R HA -0.026 4.332 4.340 0.029 0.000 0.213 232 R C -0.196 176.170 176.300 0.109 0.000 1.055 232 R CA 0.582 56.747 56.100 0.109 0.000 0.996 232 R CB 0.130 30.476 30.300 0.078 0.000 0.901 232 R HN 0.576 nan 8.270 nan 0.000 0.456 233 N N 0.450 119.230 118.700 0.133 0.000 2.442 233 N HA 0.325 5.083 4.740 0.029 0.000 0.274 233 N C -1.502 174.060 175.510 0.085 0.000 1.002 233 N CA -0.289 52.819 53.050 0.097 0.000 0.910 233 N CB 1.095 39.634 38.487 0.087 0.000 1.244 233 N HN -0.079 nan 8.380 nan 0.000 0.492 234 I N 1.798 122.415 120.570 0.077 0.000 2.418 234 I HA 0.318 4.505 4.170 0.029 0.000 0.287 234 I C -0.500 175.687 176.117 0.116 0.000 1.008 234 I CA -0.634 60.712 61.300 0.077 0.000 1.104 234 I CB 1.911 39.942 38.000 0.053 0.000 1.264 234 I HN 0.467 nan 8.210 nan 0.000 0.438 235 E N 5.609 125.890 120.200 0.135 0.000 2.210 235 E HA 0.404 4.772 4.350 0.029 0.000 0.266 235 E C -0.745 175.933 176.600 0.130 0.000 0.883 235 E CA -1.066 55.405 56.400 0.117 0.000 0.761 235 E CB 1.828 31.559 29.700 0.052 0.000 1.156 235 E HN 0.388 nan 8.360 nan 0.000 0.412 236 R N 4.082 124.624 120.500 0.069 0.000 2.370 236 R HA 0.136 4.493 4.340 0.029 0.000 0.309 236 R C 0.220 176.411 176.300 -0.181 0.000 1.059 236 R CA 0.461 56.436 56.100 -0.209 0.000 0.981 236 R CB 0.241 30.454 30.300 -0.144 0.000 0.972 236 R HN 0.668 nan 8.270 nan 0.000 0.437 237 L N 3.508 124.569 121.223 -0.269 0.000 2.500 237 L HA 0.310 4.667 4.340 0.029 0.000 0.219 237 L C 0.117 176.874 176.870 -0.189 0.000 1.057 237 L CA -0.005 54.730 54.840 -0.175 0.000 0.854 237 L CB 0.058 42.006 42.059 -0.185 0.000 1.078 237 L HN 0.461 nan 8.230 nan 0.000 0.480 238 L N 0.000 121.059 121.223 -0.273 0.000 2.949 238 L HA 0.000 4.358 4.340 0.029 0.000 0.249 238 L CA 0.000 54.669 54.840 -0.285 0.000 0.813 238 L CB 0.000 41.855 42.059 -0.339 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502