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 1s1r_1_A DATA FIRST_RESID 6 DATA SEQUENCE QCVKLNDGHF MPVLGFGTYA PPEVPRSKAL EVTKLAIEAG FRHIDSAHLY DATA SEQUENCE NNEEQVGLAI RSKIADGSVK REDIFYTSKL WSTFHRPELV RPALENSLKK DATA SEQUENCE AQLDYVDLYL IHSPMSLKPG EELSPTDENG KVIFDIVDLC TTWEAMEKCK DATA SEQUENCE DAGLAKSIGV SNFNRRQLEM ILNKPGLKYK PVCNQVECHP YFNRSKLLDF DATA SEQUENCE CKSKDIVLVA YSALGSQRDK RWVDPNSPVL LEDPVLCALA KKHKRTPALI DATA SEQUENCE ALRYQLQRGV VVLAKSYNEQ RIRQNVQVFE FQLTAEDMKA IDGLDRNLHY DATA SEQUENCE FNSDSFASHP NYPYSD 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 6 Q CA 0.000 55.697 55.803 -0.177 0.000 1.022 6 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 7 C N 0.410 119.728 119.300 0.030 0.000 2.848 7 C HA 0.925 5.385 4.460 -0.000 0.000 0.317 7 C C -0.686 174.383 174.990 0.131 0.000 1.260 7 C CA -0.591 58.486 59.018 0.098 0.000 1.656 7 C CB 1.930 29.764 27.740 0.156 0.000 2.174 7 C HN 0.591 nan 8.230 nan 0.000 0.479 8 V N 1.964 121.942 119.914 0.107 0.000 2.628 8 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 8 V C -0.321 175.771 176.094 -0.003 0.000 1.045 8 V CA -0.465 61.871 62.300 0.060 0.000 0.905 8 V CB 1.608 33.434 31.823 0.004 0.000 0.997 8 V HN 0.868 nan 8.190 nan 0.000 0.436 9 K N 6.089 126.421 120.400 -0.115 0.000 2.312 9 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 9 K C -0.569 175.857 176.600 -0.289 0.000 1.062 9 K CA -0.422 55.572 56.287 -0.488 0.000 0.934 9 K CB 0.562 32.747 32.500 -0.525 0.000 1.027 9 K HN 0.700 nan 8.250 nan 0.000 0.478 10 L N 3.131 124.189 121.223 -0.275 0.000 2.468 10 L HA 0.112 4.452 4.340 -0.000 0.000 0.254 10 L C 1.473 178.265 176.870 -0.130 0.000 1.171 10 L CA -0.621 54.140 54.840 -0.131 0.000 0.809 10 L CB 0.417 42.454 42.059 -0.036 0.000 1.155 10 L HN 0.776 nan 8.230 nan 0.000 0.473 11 N N -0.333 118.327 118.700 -0.067 0.000 2.571 11 N HA -0.159 4.580 4.740 -0.000 0.000 0.189 11 N C 0.515 176.008 175.510 -0.029 0.000 1.154 11 N CA 0.710 53.729 53.050 -0.051 0.000 0.907 11 N CB -0.384 38.086 38.487 -0.029 0.000 0.977 11 N HN 0.671 nan 8.380 nan 0.000 0.449 12 D N -2.393 117.989 120.400 -0.030 0.000 2.363 12 D HA 0.217 4.857 4.640 -0.000 0.000 0.214 12 D C 1.227 177.435 176.300 -0.153 0.000 1.093 12 D CA 0.124 54.104 54.000 -0.034 0.000 0.837 12 D CB -0.265 40.540 40.800 0.008 0.000 0.948 12 D HN 0.247 nan 8.370 nan 0.000 0.507 13 G N -0.206 108.472 108.800 -0.203 0.000 2.195 13 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 13 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 13 G C 0.199 174.855 174.900 -0.406 0.000 0.984 13 G CA -0.037 44.880 45.100 -0.305 0.000 0.633 13 G HN 0.507 nan 8.290 nan 0.000 0.525 14 H N -0.693 118.271 119.070 -0.177 0.000 2.546 14 H HA 0.621 5.176 4.556 -0.000 0.000 0.365 14 H C -0.233 174.966 175.328 -0.213 0.000 1.220 14 H CA 0.027 56.039 56.048 -0.059 0.000 1.386 14 H CB 0.615 30.408 29.762 0.051 0.000 1.510 14 H HN 0.114 nan 8.280 nan 0.000 0.591 15 F N 0.941 121.032 119.950 0.235 0.000 2.495 15 F HA 0.307 4.834 4.527 -0.000 0.000 0.327 15 F C 0.487 176.304 175.800 0.027 0.000 1.103 15 F CA -0.602 57.461 58.000 0.103 0.000 0.949 15 F CB 1.501 40.545 39.000 0.074 0.000 1.142 15 F HN 0.177 nan 8.300 nan 0.000 0.457 16 M N 5.970 125.542 119.600 -0.047 0.000 2.253 16 M HA 0.517 4.997 4.480 -0.000 0.000 0.314 16 M C -2.850 173.300 176.300 -0.250 0.000 1.019 16 M CA -2.019 52.930 55.300 -0.586 0.000 0.932 16 M CB 2.039 34.233 32.600 -0.676 0.000 1.606 16 M HN 0.174 nan 8.290 nan 0.000 0.430 17 P HA -0.012 nan 4.420 nan 0.000 0.268 17 P C 0.739 178.142 177.300 0.172 0.000 1.204 17 P CA -0.300 62.838 63.100 0.063 0.000 0.768 17 P CB 0.531 32.328 31.700 0.161 0.000 0.842 18 V N 1.536 121.556 119.914 0.176 0.000 3.217 18 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 18 V C 0.625 176.824 176.094 0.174 0.000 1.135 18 V CA 0.924 63.325 62.300 0.168 0.000 1.142 18 V CB -0.814 31.102 31.823 0.156 0.000 0.754 18 V HN 0.275 nan 8.190 nan 0.000 0.484 19 L N 2.007 123.379 121.223 0.248 0.000 2.313 19 L HA 0.925 5.265 4.340 -0.000 0.000 0.283 19 L C 0.153 177.148 176.870 0.208 0.000 1.013 19 L CA -0.009 54.941 54.840 0.183 0.000 0.816 19 L CB 1.006 43.163 42.059 0.164 0.000 1.236 19 L HN 0.199 nan 8.230 nan 0.000 0.419 20 G N 3.523 112.370 108.800 0.078 0.000 2.482 20 G HA2 0.428 4.387 3.960 -0.000 0.000 0.317 20 G HA3 0.428 4.387 3.960 -0.000 0.000 0.317 20 G C -1.732 173.320 174.900 0.253 0.000 1.241 20 G CA -0.575 44.463 45.100 -0.104 0.000 0.967 20 G HN 0.538 nan 8.290 nan 0.000 0.482 21 F N 1.962 121.931 119.950 0.032 0.000 2.411 21 F HA 0.585 5.112 4.527 -0.000 0.000 0.350 21 F C 0.759 176.520 175.800 -0.066 0.000 1.114 21 F CA -0.616 57.203 58.000 -0.301 0.000 1.135 21 F CB 1.244 39.881 39.000 -0.604 0.000 1.120 21 F HN 0.543 nan 8.300 nan 0.000 0.495 22 G N 2.875 111.262 108.800 -0.688 0.000 2.339 22 G HA2 0.355 4.315 3.960 -0.000 0.000 0.287 22 G HA3 0.355 4.315 3.960 -0.000 0.000 0.287 22 G C 0.461 174.932 174.900 -0.715 0.000 1.163 22 G CA -0.032 44.785 45.100 -0.472 0.000 0.872 22 G HN 0.816 nan 8.290 nan 0.000 0.464 23 T N -0.513 113.884 114.554 -0.263 0.000 3.023 23 T HA 0.110 4.460 4.350 -0.000 0.000 0.253 23 T C 0.483 175.181 174.700 -0.003 0.000 1.038 23 T CA -0.291 61.777 62.100 -0.053 0.000 0.962 23 T CB -0.205 68.777 68.868 0.191 0.000 1.018 23 T HN 0.360 nan 8.240 nan 0.000 0.521 24 Y N 2.901 122.957 120.300 -0.406 0.000 2.544 24 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 24 Y C 0.022 175.663 175.900 -0.431 0.000 1.136 24 Y CA -1.130 56.596 58.100 -0.623 0.000 1.417 24 Y CB -0.003 37.843 38.460 -1.024 0.000 1.229 24 Y HN 0.395 nan 8.280 nan 0.000 0.532 25 A N 8.569 130.679 122.820 -1.184 0.000 2.435 25 A HA 0.707 5.027 4.320 -0.000 0.000 0.304 25 A C -2.783 174.056 177.584 -1.243 0.000 1.064 25 A CA -2.036 49.319 52.037 -1.137 0.000 0.727 25 A CB 1.122 19.519 19.000 -1.005 0.000 1.284 25 A HN 0.584 nan 8.150 nan 0.000 0.415 26 P HA 0.150 nan 4.420 nan 0.000 0.270 26 P C -2.010 175.149 177.300 -0.234 0.000 1.223 26 P CA -0.938 61.955 63.100 -0.346 0.000 0.785 26 P CB 0.126 31.746 31.700 -0.134 0.000 0.923 27 P HA -0.163 nan 4.420 nan 0.000 0.225 27 P C 1.163 178.432 177.300 -0.053 0.000 1.148 27 P CA 1.382 64.452 63.100 -0.049 0.000 0.779 27 P CB -0.108 31.596 31.700 0.007 0.000 0.780 28 E N 0.010 120.171 120.200 -0.066 0.000 2.274 28 E HA -0.025 4.324 4.350 -0.000 0.000 0.194 28 E C 0.485 177.054 176.600 -0.052 0.000 0.996 28 E CA 0.386 56.755 56.400 -0.053 0.000 0.840 28 E CB -0.751 28.916 29.700 -0.055 0.000 0.772 28 E HN 0.068 nan 8.360 nan 0.000 0.491 29 V N 4.306 124.173 119.914 -0.079 0.000 2.508 29 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 29 V C -2.064 174.024 176.094 -0.011 0.000 1.041 29 V CA -1.425 60.844 62.300 -0.052 0.000 1.016 29 V CB 0.677 32.436 31.823 -0.107 0.000 0.984 29 V HN 0.099 nan 8.190 nan 0.000 0.478 30 P HA 0.112 nan 4.420 nan 0.000 0.265 30 P C 0.712 178.037 177.300 0.042 0.000 1.187 30 P CA -0.220 62.895 63.100 0.023 0.000 0.766 30 P CB 0.473 32.188 31.700 0.025 0.000 0.820 31 R N 1.802 122.323 120.500 0.034 0.000 2.127 31 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 31 R C 2.051 178.379 176.300 0.047 0.000 1.134 31 R CA 1.851 57.978 56.100 0.045 0.000 0.975 31 R CB -1.551 28.771 30.300 0.036 0.000 0.865 31 R HN 0.666 nan 8.270 nan 0.000 0.447 32 S N 0.635 116.355 115.700 0.033 0.000 2.442 32 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 32 S C 1.771 176.377 174.600 0.010 0.000 1.007 32 S CA 0.750 58.961 58.200 0.018 0.000 0.965 32 S CB 0.005 63.212 63.200 0.011 0.000 0.773 32 S HN 0.039 nan 8.310 nan 0.000 0.504 33 K N 1.859 122.279 120.400 0.034 0.000 2.097 33 K HA 0.190 4.509 4.320 -0.000 0.000 0.205 33 K C 2.459 178.984 176.600 -0.124 0.000 1.050 33 K CA 1.259 57.548 56.287 0.005 0.000 0.938 33 K CB -1.152 31.433 32.500 0.141 0.000 0.718 33 K HN 0.504 nan 8.250 nan 0.000 0.442 34 A N 1.383 124.191 122.820 -0.020 0.000 1.908 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 34 A C 2.160 179.710 177.584 -0.057 0.000 1.181 34 A CA 1.417 53.426 52.037 -0.046 0.000 0.627 34 A CB -0.556 18.516 19.000 0.119 0.000 0.818 34 A HN 0.251 nan 8.150 nan 0.000 0.445 35 L N 0.134 121.338 121.223 -0.031 0.000 1.994 35 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 35 L C 2.286 179.113 176.870 -0.071 0.000 1.071 35 L CA 2.791 57.609 54.840 -0.036 0.000 0.745 35 L CB -0.881 41.164 42.059 -0.022 0.000 0.892 35 L HN 0.615 nan 8.230 nan 0.000 0.431 36 E N -0.733 119.415 120.200 -0.086 0.000 2.038 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 36 E C 2.094 178.607 176.600 -0.144 0.000 1.000 36 E CA 2.403 58.745 56.400 -0.097 0.000 0.803 36 E CB -0.171 29.479 29.700 -0.082 0.000 0.750 36 E HN 0.511 nan 8.360 nan 0.000 0.448 37 V N -1.530 118.250 119.914 -0.223 0.000 2.719 37 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 37 V C 2.095 178.000 176.094 -0.315 0.000 1.065 37 V CA 1.860 63.995 62.300 -0.275 0.000 1.086 37 V CB -0.617 30.941 31.823 -0.442 0.000 0.700 37 V HN 0.139 nan 8.190 nan 0.000 0.467 38 T N 0.264 114.701 114.554 -0.194 0.000 2.857 38 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 38 T C 1.878 176.449 174.700 -0.216 0.000 1.048 38 T CA 1.834 63.821 62.100 -0.188 0.000 1.139 38 T CB -0.247 68.639 68.868 0.029 0.000 0.874 38 T HN 0.548 nan 8.240 nan 0.000 0.455 39 K N 0.849 121.163 120.400 -0.144 0.000 2.057 39 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 39 K C 2.233 178.756 176.600 -0.127 0.000 1.049 39 K CA 1.006 57.228 56.287 -0.109 0.000 0.931 39 K CB -0.377 32.077 32.500 -0.076 0.000 0.714 39 K HN 0.297 nan 8.250 nan 0.000 0.440 40 L N 0.510 121.636 121.223 -0.162 0.000 2.083 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 40 L C 2.602 179.369 176.870 -0.172 0.000 1.083 40 L CA 1.031 55.786 54.840 -0.141 0.000 0.752 40 L CB -0.576 41.403 42.059 -0.133 0.000 0.899 40 L HN 0.215 nan 8.230 nan 0.000 0.433 41 A N 0.423 123.010 122.820 -0.390 0.000 1.877 41 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 41 A C 2.193 179.755 177.584 -0.037 0.000 1.186 41 A CA 1.575 53.339 52.037 -0.455 0.000 0.620 41 A CB -0.654 17.434 19.000 -1.520 0.000 0.822 41 A HN 0.326 nan 8.150 nan 0.000 0.443 42 I N -0.379 120.142 120.570 -0.081 0.000 2.179 42 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 42 I C 2.477 178.614 176.117 0.033 0.000 1.088 42 I CA 1.726 63.044 61.300 0.030 0.000 1.357 42 I CB -0.428 37.575 38.000 0.004 0.000 1.051 42 I HN 0.418 nan 8.210 nan 0.000 0.409 43 E N 0.719 120.917 120.200 -0.003 0.000 2.160 43 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 43 E C 2.234 178.849 176.600 0.024 0.000 0.991 43 E CA 1.259 57.661 56.400 0.003 0.000 0.810 43 E CB -0.195 29.497 29.700 -0.014 0.000 0.742 43 E HN 0.539 nan 8.360 nan 0.000 0.466 44 A N -0.176 122.674 122.820 0.050 0.000 2.119 44 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 44 A C 1.854 179.468 177.584 0.051 0.000 1.153 44 A CA 1.263 53.344 52.037 0.073 0.000 0.692 44 A CB -0.051 19.033 19.000 0.140 0.000 0.799 44 A HN 0.385 nan 8.150 nan 0.000 0.458 45 G N -2.797 106.042 108.800 0.064 0.000 2.227 45 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.168 45 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.168 45 G C 0.006 174.917 174.900 0.018 0.000 1.006 45 G CA -0.309 44.797 45.100 0.010 0.000 0.684 45 G HN 0.234 nan 8.290 nan 0.000 0.489 46 F N 1.309 121.291 119.950 0.053 0.000 2.572 46 F HA 0.505 5.032 4.527 -0.000 0.000 0.370 46 F C 1.754 177.623 175.800 0.116 0.000 1.103 46 F CA 0.157 58.220 58.000 0.106 0.000 1.286 46 F CB 0.824 39.874 39.000 0.082 0.000 1.105 46 F HN -0.110 nan 8.300 nan 0.000 0.583 47 R N 0.696 121.407 120.500 0.350 0.000 2.453 47 R HA 0.056 4.396 4.340 -0.000 0.000 0.233 47 R C -0.228 176.325 176.300 0.421 0.000 0.895 47 R CA -0.011 56.269 56.100 0.299 0.000 1.028 47 R CB -0.216 30.204 30.300 0.201 0.000 1.255 47 R HN 0.696 nan 8.270 nan 0.000 0.571 48 H N 0.384 119.677 119.070 0.372 0.000 2.488 48 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 48 H C -0.771 174.821 175.328 0.440 0.000 1.078 48 H CA -0.377 55.918 56.048 0.412 0.000 1.260 48 H CB 0.711 30.640 29.762 0.278 0.000 1.425 48 H HN -0.123 nan 8.280 nan 0.000 0.471 49 I N 4.761 125.785 120.570 0.756 0.000 2.499 49 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 49 I C -1.048 175.380 176.117 0.518 0.000 1.048 49 I CA -0.582 61.065 61.300 0.579 0.000 1.062 49 I CB 2.060 40.372 38.000 0.521 0.000 1.238 49 I HN 0.680 nan 8.210 nan 0.000 0.426 50 D N 4.544 125.162 120.400 0.364 0.000 2.381 50 D HA 0.511 5.151 4.640 -0.000 0.000 0.235 50 D C -0.655 175.805 176.300 0.267 0.000 1.068 50 D CA 0.022 54.177 54.000 0.259 0.000 0.832 50 D CB 1.374 42.299 40.800 0.208 0.000 1.101 50 D HN 0.425 nan 8.370 nan 0.000 0.515 51 S N 2.436 118.231 115.700 0.158 0.000 2.874 51 S HA 0.983 5.452 4.470 -0.000 0.000 0.318 51 S C -1.590 172.844 174.600 -0.277 0.000 1.109 51 S CA -0.155 58.167 58.200 0.203 0.000 0.878 51 S CB 1.209 64.584 63.200 0.291 0.000 1.307 51 S HN 0.782 nan 8.310 nan 0.000 0.592 52 A N -0.130 122.401 122.820 -0.482 0.000 2.581 52 A HA 0.491 4.810 4.320 -0.000 0.000 0.294 52 A C -0.110 177.314 177.584 -0.267 0.000 1.035 52 A CA -0.043 51.635 52.037 -0.599 0.000 0.684 52 A CB -0.212 18.030 19.000 -1.264 0.000 1.282 52 A HN 1.069 nan 8.150 nan 0.000 0.417 53 H N 1.050 120.054 119.070 -0.110 0.000 2.321 53 H HA -0.190 4.365 4.556 -0.000 0.000 0.295 53 H C 1.615 176.905 175.328 -0.064 0.000 1.102 53 H CA 3.023 59.067 56.048 -0.006 0.000 1.266 53 H CB 0.070 29.893 29.762 0.102 0.000 1.363 53 H HN 0.657 nan 8.280 nan 0.000 0.492 54 L N -0.026 121.022 121.223 -0.291 0.000 2.129 54 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 54 L C 1.654 178.490 176.870 -0.057 0.000 1.087 54 L CA 1.733 56.288 54.840 -0.475 0.000 0.757 54 L CB -0.822 40.832 42.059 -0.674 0.000 0.896 54 L HN 0.514 nan 8.230 nan 0.000 0.434 55 Y N -0.997 119.290 120.300 -0.022 0.000 2.516 55 Y HA -0.077 4.472 4.550 -0.000 0.000 0.291 55 Y C 1.364 177.309 175.900 0.074 0.000 1.131 55 Y CA 0.166 58.367 58.100 0.168 0.000 1.281 55 Y CB -0.249 38.354 38.460 0.238 0.000 1.013 55 Y HN 0.382 nan 8.280 nan 0.000 0.554 56 N N 1.846 120.612 118.700 0.111 0.000 2.727 56 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 56 N C -0.298 175.273 175.510 0.101 0.000 1.048 56 N CA 0.598 53.676 53.050 0.047 0.000 0.714 56 N CB -0.841 37.660 38.487 0.023 0.000 0.959 56 N HN 0.592 nan 8.380 nan 0.000 0.544 57 N N -1.323 117.469 118.700 0.153 0.000 2.116 57 N HA 0.071 4.810 4.740 -0.000 0.000 0.230 57 N C 0.449 176.055 175.510 0.160 0.000 1.326 57 N CA -0.103 53.041 53.050 0.157 0.000 0.867 57 N CB -0.007 38.600 38.487 0.199 0.000 1.174 57 N HN 0.325 nan 8.380 nan 0.000 0.506 58 E N 0.720 121.015 120.200 0.159 0.000 2.204 58 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 58 E C 0.747 177.405 176.600 0.097 0.000 0.989 58 E CA 1.122 57.625 56.400 0.173 0.000 0.824 58 E CB 0.111 29.925 29.700 0.189 0.000 0.756 58 E HN 0.441 nan 8.360 nan 0.000 0.477 59 E N 0.661 120.905 120.200 0.073 0.000 2.077 59 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 59 E C 2.000 178.612 176.600 0.021 0.000 0.989 59 E CA 1.135 57.557 56.400 0.036 0.000 0.800 59 E CB 0.022 29.743 29.700 0.035 0.000 0.746 59 E HN 0.129 nan 8.360 nan 0.000 0.452 60 Q N -0.336 119.489 119.800 0.041 0.000 2.096 60 Q HA -0.025 4.314 4.340 -0.000 0.000 0.197 60 Q C 2.227 178.242 176.000 0.025 0.000 0.964 60 Q CA 0.844 56.666 55.803 0.031 0.000 0.838 60 Q CB -0.107 28.660 28.738 0.048 0.000 0.906 60 Q HN 0.127 nan 8.270 nan 0.000 0.444 61 V N 0.090 120.041 119.914 0.062 0.000 2.358 61 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 61 V C 2.094 178.149 176.094 -0.065 0.000 1.047 61 V CA 1.941 64.282 62.300 0.067 0.000 1.035 61 V CB -1.228 30.716 31.823 0.201 0.000 0.658 61 V HN 0.528 nan 8.190 nan 0.000 0.452 62 G N -0.056 108.672 108.800 -0.120 0.000 2.418 62 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 62 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 62 G C 1.574 176.382 174.900 -0.153 0.000 1.158 62 G CA 1.090 46.049 45.100 -0.235 0.000 0.771 62 G HN 0.433 nan 8.290 nan 0.000 0.545 63 L N 1.425 122.597 121.223 -0.085 0.000 2.083 63 L HA 0.177 4.517 4.340 -0.000 0.000 0.209 63 L C 2.993 179.825 176.870 -0.063 0.000 1.083 63 L CA 1.975 56.776 54.840 -0.065 0.000 0.752 63 L CB -0.768 41.268 42.059 -0.038 0.000 0.899 63 L HN 0.235 nan 8.230 nan 0.000 0.433 64 A N -0.233 122.553 122.820 -0.057 0.000 1.877 64 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 64 A C 2.277 179.824 177.584 -0.061 0.000 1.186 64 A CA 2.063 54.069 52.037 -0.051 0.000 0.620 64 A CB -0.816 18.162 19.000 -0.037 0.000 0.822 64 A HN 0.489 nan 8.150 nan 0.000 0.443 65 I N -0.805 119.713 120.570 -0.087 0.000 2.127 65 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 65 I C 2.759 178.822 176.117 -0.090 0.000 1.075 65 I CA 1.627 62.868 61.300 -0.097 0.000 1.334 65 I CB -0.328 37.565 38.000 -0.180 0.000 1.040 65 I HN 0.280 nan 8.210 nan 0.000 0.405 66 R N 0.099 120.536 120.500 -0.105 0.000 2.148 66 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 66 R C 2.420 178.684 176.300 -0.060 0.000 1.103 66 R CA 1.325 57.373 56.100 -0.087 0.000 0.983 66 R CB -0.288 29.956 30.300 -0.094 0.000 0.874 66 R HN 0.292 nan 8.270 nan 0.000 0.451 67 S N 0.729 116.396 115.700 -0.054 0.000 2.383 67 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 67 S C 1.585 176.163 174.600 -0.036 0.000 1.026 67 S CA 0.975 59.151 58.200 -0.041 0.000 0.981 67 S CB 0.065 63.241 63.200 -0.039 0.000 0.818 67 S HN 0.157 nan 8.310 nan 0.000 0.472 68 K N 1.238 121.616 120.400 -0.037 0.000 2.365 68 K HA 0.212 4.531 4.320 -0.000 0.000 0.199 68 K C 1.709 178.295 176.600 -0.023 0.000 1.045 68 K CA 0.496 56.767 56.287 -0.027 0.000 0.962 68 K CB -0.422 32.064 32.500 -0.023 0.000 0.759 68 K HN 0.421 nan 8.250 nan 0.000 0.469 69 I N 0.486 121.038 120.570 -0.031 0.000 2.277 69 I HA -0.168 4.001 4.170 -0.000 0.000 0.243 69 I C 2.258 178.360 176.117 -0.025 0.000 1.094 69 I CA 0.925 62.208 61.300 -0.028 0.000 1.393 69 I CB -0.329 37.647 38.000 -0.040 0.000 1.078 69 I HN -0.018 nan 8.210 nan 0.000 0.417 70 A N 1.092 123.894 122.820 -0.029 0.000 1.972 70 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 70 A C 1.784 179.356 177.584 -0.020 0.000 1.169 70 A CA 2.068 54.090 52.037 -0.025 0.000 0.635 70 A CB -0.611 18.373 19.000 -0.027 0.000 0.810 70 A HN 0.607 nan 8.150 nan 0.000 0.446 71 D N -2.287 118.101 120.400 -0.020 0.000 2.340 71 D HA 0.268 4.908 4.640 -0.000 0.000 0.220 71 D C 1.126 177.418 176.300 -0.013 0.000 1.039 71 D CA 0.968 54.958 54.000 -0.016 0.000 0.866 71 D CB -0.434 40.355 40.800 -0.018 0.000 0.913 71 D HN 0.764 nan 8.370 nan 0.000 0.523 72 G N -0.516 108.277 108.800 -0.013 0.000 2.175 72 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 72 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 72 G C 1.250 176.146 174.900 -0.008 0.000 0.982 72 G CA 0.443 45.537 45.100 -0.010 0.000 0.641 72 G HN 0.335 nan 8.290 nan 0.000 0.527 73 S N -1.175 114.521 115.700 -0.008 0.000 2.395 73 S HA 0.361 4.831 4.470 -0.000 0.000 0.225 73 S C 1.138 175.738 174.600 -0.000 0.000 1.027 73 S CA 1.425 59.622 58.200 -0.005 0.000 0.965 73 S CB 0.123 63.319 63.200 -0.005 0.000 0.812 73 S HN 1.745 nan 8.310 nan 0.000 0.482 74 V N -1.480 118.434 119.914 0.000 0.000 3.181 74 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 74 V C -1.415 174.681 176.094 0.003 0.000 1.214 74 V CA -1.367 60.937 62.300 0.007 0.000 1.053 74 V CB 2.036 33.870 31.823 0.018 0.000 1.069 74 V HN -0.023 nan 8.190 nan 0.000 0.441 75 K N 0.085 120.491 120.400 0.011 0.000 2.185 75 K HA 0.572 4.892 4.320 -0.000 0.000 0.240 75 K C 0.602 177.211 176.600 0.015 0.000 0.983 75 K CA -0.996 55.297 56.287 0.010 0.000 0.873 75 K CB 1.953 34.462 32.500 0.016 0.000 1.118 75 K HN 0.715 nan 8.250 nan 0.000 0.441 76 R N 2.035 122.538 120.500 0.006 0.000 2.103 76 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 76 R C 1.674 178.009 176.300 0.057 0.000 1.142 76 R CA 2.317 58.415 56.100 -0.005 0.000 0.960 76 R CB -0.286 29.992 30.300 -0.037 0.000 0.858 76 R HN 0.817 nan 8.270 nan 0.000 0.439 77 E N -0.735 119.517 120.200 0.086 0.000 2.333 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 77 E C 0.478 177.143 176.600 0.109 0.000 1.007 77 E CA 1.348 57.818 56.400 0.116 0.000 0.845 77 E CB -0.117 29.640 29.700 0.094 0.000 0.766 77 E HN 0.385 nan 8.360 nan 0.000 0.507 78 D N 0.629 121.080 120.400 0.085 0.000 2.289 78 D HA 0.055 4.694 4.640 -0.000 0.000 0.207 78 D C 0.560 176.938 176.300 0.130 0.000 0.966 78 D CA 0.360 54.413 54.000 0.088 0.000 0.868 78 D CB 0.366 41.200 40.800 0.058 0.000 0.943 78 D HN 0.204 nan 8.370 nan 0.000 0.514 79 I N 0.845 121.494 120.570 0.132 0.000 2.385 79 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 79 I C -0.267 175.989 176.117 0.231 0.000 0.988 79 I CA -0.769 60.637 61.300 0.176 0.000 1.265 79 I CB 0.838 38.904 38.000 0.110 0.000 1.388 79 I HN -0.210 nan 8.210 nan 0.000 0.480 80 F N 7.786 127.825 119.950 0.148 0.000 2.332 80 F HA 0.318 4.845 4.527 -0.000 0.000 0.368 80 F C -0.845 175.056 175.800 0.168 0.000 1.110 80 F CA -0.627 57.433 58.000 0.100 0.000 1.087 80 F CB 0.613 39.600 39.000 -0.021 0.000 1.235 80 F HN 0.358 nan 8.300 nan 0.000 0.470 81 Y N 5.193 125.376 120.300 -0.195 0.000 2.328 81 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 81 Y C -0.662 175.172 175.900 -0.110 0.000 0.966 81 Y CA -0.823 57.249 58.100 -0.047 0.000 1.136 81 Y CB 1.269 39.688 38.460 -0.068 0.000 1.170 81 Y HN 0.483 nan 8.280 nan 0.000 0.470 82 T N 4.943 119.235 114.554 -0.436 0.000 2.794 82 T HA 0.534 4.883 4.350 -0.000 0.000 0.280 82 T C -0.749 173.588 174.700 -0.606 0.000 0.987 82 T CA -0.500 61.381 62.100 -0.366 0.000 0.993 82 T CB 1.310 70.196 68.868 0.031 0.000 0.939 82 T HN 0.610 nan 8.240 nan 0.000 0.449 83 S N 1.958 117.435 115.700 -0.371 0.000 2.740 83 S HA 0.760 5.230 4.470 -0.000 0.000 0.300 83 S C -1.574 172.981 174.600 -0.074 0.000 1.147 83 S CA -0.882 57.198 58.200 -0.200 0.000 0.871 83 S CB 1.062 64.206 63.200 -0.094 0.000 1.173 83 S HN 0.623 nan 8.310 nan 0.000 0.510 84 K N 1.236 121.558 120.400 -0.130 0.000 2.501 84 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 84 K C -1.600 174.907 176.600 -0.155 0.000 0.934 84 K CA -0.790 55.309 56.287 -0.313 0.000 0.797 84 K CB 1.953 34.193 32.500 -0.432 0.000 1.270 84 K HN 0.447 nan 8.250 nan 0.000 0.431 85 L N 3.459 124.420 121.223 -0.437 0.000 2.418 85 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 85 L C -0.260 176.813 176.870 0.339 0.000 1.135 85 L CA 0.130 54.941 54.840 -0.048 0.000 0.870 85 L CB 0.156 42.109 42.059 -0.177 0.000 1.154 85 L HN 0.645 nan 8.230 nan 0.000 0.462 86 W N 4.662 126.145 121.300 0.304 0.000 2.161 86 W HA 0.089 4.749 4.660 -0.000 0.000 0.344 86 W C 0.646 177.328 176.519 0.271 0.000 1.262 86 W CA -0.539 57.019 57.345 0.354 0.000 1.270 86 W CB 1.270 31.043 29.460 0.521 0.000 1.126 86 W HN 0.670 nan 8.180 nan 0.000 0.598 87 S N 0.841 115.711 115.700 -1.384 0.000 2.489 87 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 87 S C 1.642 175.631 174.600 -1.018 0.000 0.995 87 S CA 1.530 58.874 58.200 -1.426 0.000 0.934 87 S CB -0.244 61.988 63.200 -1.613 0.000 0.771 87 S HN 0.650 nan 8.310 nan 0.000 0.522 88 T N -0.886 113.191 114.554 -0.795 0.000 3.160 88 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 88 T C 0.582 174.876 174.700 -0.677 0.000 1.147 88 T CA 0.470 62.201 62.100 -0.615 0.000 1.064 88 T CB -0.531 68.001 68.868 -0.560 0.000 0.949 88 T HN 0.394 nan 8.240 nan 0.000 0.526 89 F N -0.152 119.763 119.950 -0.058 0.000 2.805 89 F HA 0.452 4.978 4.527 -0.000 0.000 0.317 89 F C 1.696 177.582 175.800 0.144 0.000 1.146 89 F CA -1.047 56.988 58.000 0.058 0.000 1.265 89 F CB -0.212 38.838 39.000 0.084 0.000 0.992 89 F HN 0.247 nan 8.300 nan 0.000 0.511 90 H N 0.006 119.121 119.070 0.074 0.000 2.428 90 H HA 0.076 4.632 4.556 -0.000 0.000 0.296 90 H C 0.917 176.291 175.328 0.077 0.000 1.062 90 H CA 0.122 56.209 56.048 0.064 0.000 1.350 90 H CB 0.283 30.052 29.762 0.011 0.000 1.403 90 H HN 0.058 nan 8.280 nan 0.000 0.533 91 R N 2.171 122.783 120.500 0.187 0.000 2.504 91 R HA -0.065 4.275 4.340 -0.000 0.000 0.291 91 R C -1.633 174.740 176.300 0.120 0.000 0.974 91 R CA -1.008 55.167 56.100 0.125 0.000 1.077 91 R CB 0.188 30.542 30.300 0.090 0.000 0.926 91 R HN 0.309 nan 8.270 nan 0.000 0.407 92 P HA -0.250 nan 4.420 nan 0.000 0.217 92 P C 0.805 178.147 177.300 0.070 0.000 1.148 92 P CA 1.443 64.588 63.100 0.075 0.000 0.828 92 P CB 0.087 31.821 31.700 0.057 0.000 0.783 93 E N 0.279 120.521 120.200 0.070 0.000 2.418 93 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 93 E C 1.721 178.368 176.600 0.080 0.000 1.026 93 E CA 0.764 57.201 56.400 0.062 0.000 0.862 93 E CB -0.848 28.884 29.700 0.054 0.000 0.799 93 E HN 0.340 nan 8.360 nan 0.000 0.518 94 L N 0.642 121.937 121.223 0.120 0.000 2.616 94 L HA 0.105 4.445 4.340 -0.000 0.000 0.229 94 L C 2.155 179.114 176.870 0.149 0.000 1.110 94 L CA -0.180 54.763 54.840 0.172 0.000 0.884 94 L CB 0.371 42.603 42.059 0.289 0.000 1.115 94 L HN -0.077 nan 8.230 nan 0.000 0.481 95 V N 0.365 120.353 119.914 0.123 0.000 2.270 95 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 95 V C 2.664 178.796 176.094 0.063 0.000 1.043 95 V CA 1.929 64.303 62.300 0.124 0.000 1.014 95 V CB -0.432 31.457 31.823 0.110 0.000 0.645 95 V HN 0.464 nan 8.190 nan 0.000 0.447 96 R N 0.453 120.963 120.500 0.017 0.000 2.073 96 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 96 R C -0.086 176.173 176.300 -0.069 0.000 1.134 96 R CA 1.816 57.893 56.100 -0.039 0.000 0.952 96 R CB -1.340 28.939 30.300 -0.035 0.000 0.850 96 R HN 0.417 nan 8.270 nan 0.000 0.433 97 P HA -0.155 nan 4.420 nan 0.000 0.216 97 P C 0.855 178.062 177.300 -0.156 0.000 1.153 97 P CA 2.141 65.199 63.100 -0.069 0.000 0.858 97 P CB -0.131 31.558 31.700 -0.018 0.000 0.789 98 A N -0.622 122.065 122.820 -0.222 0.000 1.883 98 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 98 A C 2.159 179.586 177.584 -0.261 0.000 1.186 98 A CA 1.681 53.451 52.037 -0.445 0.000 0.624 98 A CB -1.706 16.943 19.000 -0.585 0.000 0.822 98 A HN 0.175 nan 8.150 nan 0.000 0.444 99 L N 0.194 121.300 121.223 -0.196 0.000 2.046 99 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 99 L C 2.102 178.808 176.870 -0.274 0.000 1.077 99 L CA 2.449 57.049 54.840 -0.400 0.000 0.747 99 L CB -0.759 40.923 42.059 -0.627 0.000 0.896 99 L HN 0.537 nan 8.230 nan 0.000 0.432 100 E N -0.823 119.263 120.200 -0.191 0.000 2.153 100 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 100 E C 1.883 178.420 176.600 -0.104 0.000 0.988 100 E CA 0.966 57.288 56.400 -0.131 0.000 0.811 100 E CB -0.198 29.445 29.700 -0.095 0.000 0.746 100 E HN 0.501 nan 8.360 nan 0.000 0.466 101 N N 0.431 119.058 118.700 -0.121 0.000 2.120 101 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 101 N C 1.724 177.210 175.510 -0.039 0.000 1.024 101 N CA 1.245 54.245 53.050 -0.084 0.000 0.852 101 N CB -0.125 38.281 38.487 -0.135 0.000 1.003 101 N HN -0.084 nan 8.380 nan 0.000 0.424 102 S N 0.296 115.963 115.700 -0.055 0.000 2.368 102 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 102 S C 1.986 176.597 174.600 0.017 0.000 1.030 102 S CA 0.765 58.976 58.200 0.017 0.000 0.999 102 S CB -0.230 62.979 63.200 0.016 0.000 0.844 102 S HN 0.318 nan 8.310 nan 0.000 0.459 103 L N 1.255 122.451 121.223 -0.045 0.000 2.046 103 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 103 L C 2.567 179.414 176.870 -0.038 0.000 1.077 103 L CA 1.281 56.094 54.840 -0.045 0.000 0.747 103 L CB -0.475 41.537 42.059 -0.079 0.000 0.896 103 L HN 0.286 nan 8.230 nan 0.000 0.432 104 K N 0.781 121.161 120.400 -0.033 0.000 2.057 104 K HA -0.210 4.109 4.320 -0.000 0.000 0.207 104 K C 2.136 178.730 176.600 -0.010 0.000 1.049 104 K CA 1.466 57.739 56.287 -0.023 0.000 0.931 104 K CB 0.071 32.560 32.500 -0.018 0.000 0.714 104 K HN 0.203 nan 8.250 nan 0.000 0.440 105 K N -0.131 120.275 120.400 0.011 0.000 2.026 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 105 K C 2.047 178.651 176.600 0.006 0.000 1.048 105 K CA 1.398 57.701 56.287 0.027 0.000 0.929 105 K CB -0.124 32.415 32.500 0.066 0.000 0.713 105 K HN 0.206 nan 8.250 nan 0.000 0.439 106 A N 0.671 123.489 122.820 -0.003 0.000 2.167 106 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 106 A C 0.323 177.844 177.584 -0.104 0.000 1.151 106 A CA 0.414 52.410 52.037 -0.069 0.000 0.735 106 A CB -0.155 18.782 19.000 -0.104 0.000 0.802 106 A HN 0.398 nan 8.150 nan 0.000 0.467 107 Q N -1.445 118.311 119.800 -0.072 0.000 2.451 107 Q HA -0.171 4.168 4.340 -0.000 0.000 0.305 107 Q C -0.989 174.943 176.000 -0.113 0.000 1.345 107 Q CA 0.605 56.361 55.803 -0.077 0.000 0.854 107 Q CB -1.760 26.939 28.738 -0.066 0.000 1.162 107 Q HN 0.663 nan 8.270 nan 0.000 0.440 108 L N -0.880 120.264 121.223 -0.132 0.000 2.333 108 L HA 0.338 4.677 4.340 -0.000 0.000 0.269 108 L C 0.943 177.719 176.870 -0.158 0.000 1.010 108 L CA -0.977 53.749 54.840 -0.191 0.000 0.818 108 L CB 1.285 43.184 42.059 -0.267 0.000 1.306 108 L HN -0.061 nan 8.230 nan 0.000 0.430 109 D N 0.200 120.491 120.400 -0.182 0.000 2.224 109 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 109 D C -0.545 175.766 176.300 0.019 0.000 0.965 109 D CA 1.530 55.495 54.000 -0.059 0.000 0.852 109 D CB 0.167 40.988 40.800 0.035 0.000 0.947 109 D HN 0.434 nan 8.370 nan 0.000 0.494 110 Y N -2.338 117.921 120.300 -0.069 0.000 2.624 110 Y HA 0.471 5.020 4.550 -0.000 0.000 0.334 110 Y C -0.780 175.083 175.900 -0.063 0.000 1.155 110 Y CA -1.765 56.278 58.100 -0.095 0.000 1.046 110 Y CB 0.830 39.223 38.460 -0.113 0.000 1.316 110 Y HN -0.235 nan 8.280 nan 0.000 0.457 111 V N -0.925 119.035 119.914 0.078 0.000 2.617 111 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 111 V C 0.164 176.273 176.094 0.024 0.000 1.048 111 V CA -0.393 61.928 62.300 0.036 0.000 0.964 111 V CB 1.847 33.616 31.823 -0.090 0.000 1.004 111 V HN 1.013 nan 8.190 nan 0.000 0.466 112 D N 1.300 121.591 120.400 -0.181 0.000 2.183 112 D HA 0.066 4.705 4.640 -0.000 0.000 0.203 112 D C 0.110 176.083 176.300 -0.545 0.000 0.969 112 D CA 1.415 55.101 54.000 -0.524 0.000 0.842 112 D CB 0.573 40.660 40.800 -1.189 0.000 0.957 112 D HN 0.421 nan 8.370 nan 0.000 0.484 113 L N -0.083 120.903 121.223 -0.395 0.000 2.464 113 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 113 L C -1.957 174.909 176.870 -0.006 0.000 0.965 113 L CA -0.936 53.823 54.840 -0.136 0.000 0.833 113 L CB 2.215 44.282 42.059 0.014 0.000 1.296 113 L HN -0.236 nan 8.230 nan 0.000 0.405 114 Y N 5.001 125.225 120.300 -0.127 0.000 2.350 114 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 114 Y C -1.363 174.504 175.900 -0.056 0.000 0.961 114 Y CA -1.062 56.971 58.100 -0.111 0.000 1.100 114 Y CB 1.499 39.888 38.460 -0.119 0.000 1.179 114 Y HN 0.539 nan 8.280 nan 0.000 0.454 115 L N 6.487 127.525 121.223 -0.309 0.000 2.334 115 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 115 L C -0.363 176.314 176.870 -0.322 0.000 1.013 115 L CA -1.121 53.583 54.840 -0.227 0.000 0.816 115 L CB 2.108 44.076 42.059 -0.152 0.000 1.278 115 L HN 0.520 nan 8.230 nan 0.000 0.431 116 I N 1.869 122.349 120.570 -0.150 0.000 2.581 116 I HA -0.082 4.088 4.170 -0.000 0.000 0.285 116 I C 1.372 177.534 176.117 0.074 0.000 1.129 116 I CA 0.274 61.548 61.300 -0.044 0.000 1.397 116 I CB 0.359 38.358 38.000 -0.001 0.000 1.399 116 I HN 0.713 nan 8.210 nan 0.000 0.537 117 H N 3.962 123.058 119.070 0.043 0.000 2.421 117 H HA -0.068 4.487 4.556 -0.000 0.000 0.298 117 H C 0.833 176.215 175.328 0.091 0.000 1.087 117 H CA 0.853 56.949 56.048 0.081 0.000 1.330 117 H CB 0.506 30.404 29.762 0.227 0.000 1.388 117 H HN 0.611 nan 8.280 nan 0.000 0.526 118 S N -1.505 114.349 115.700 0.256 0.000 2.543 118 S HA 0.168 4.637 4.470 -0.000 0.000 0.274 118 S C -2.460 172.234 174.600 0.157 0.000 1.149 118 S CA -1.216 57.045 58.200 0.101 0.000 0.866 118 S CB 1.894 64.987 63.200 -0.178 0.000 1.111 118 S HN 0.018 nan 8.310 nan 0.000 0.457 119 P HA 0.148 nan 4.420 nan 0.000 0.245 119 P C 0.141 177.338 177.300 -0.173 0.000 1.212 119 P CA 0.343 63.295 63.100 -0.247 0.000 0.774 119 P CB -0.154 31.076 31.700 -0.784 0.000 0.999 120 M N 0.436 119.830 119.600 -0.343 0.000 2.923 120 M HA 0.152 4.632 4.480 -0.000 0.000 0.311 120 M C 0.020 175.983 176.300 -0.562 0.000 1.376 120 M CA -0.086 54.714 55.300 -0.832 0.000 1.468 120 M CB -0.026 31.914 32.600 -1.100 0.000 1.151 120 M HN -0.207 nan 8.290 nan 0.000 0.517 121 S N 3.342 118.954 115.700 -0.146 0.000 2.560 121 S HA 0.422 4.891 4.470 -0.000 0.000 0.284 121 S C -0.017 174.561 174.600 -0.037 0.000 1.327 121 S CA -0.225 57.847 58.200 -0.213 0.000 1.055 121 S CB 0.550 63.820 63.200 0.117 0.000 0.868 121 S HN 0.511 nan 8.310 nan 0.000 0.506 122 L N 1.729 122.798 121.223 -0.257 0.000 2.341 122 L HA 0.511 4.850 4.340 -0.000 0.000 0.267 122 L C 0.282 177.068 176.870 -0.140 0.000 1.009 122 L CA -1.104 53.658 54.840 -0.129 0.000 0.819 122 L CB 1.209 43.155 42.059 -0.188 0.000 1.323 122 L HN 0.530 nan 8.230 nan 0.000 0.425 123 K N 2.360 122.705 120.400 -0.092 0.000 2.473 123 K HA 0.037 4.357 4.320 -0.000 0.000 0.277 123 K C -2.267 174.256 176.600 -0.128 0.000 1.052 123 K CA -0.949 55.278 56.287 -0.100 0.000 1.114 123 K CB 0.400 32.846 32.500 -0.089 0.000 0.869 123 K HN 0.191 nan 8.250 nan 0.000 0.481 124 P HA 0.138 nan 4.420 nan 0.000 0.269 124 P C -0.099 177.133 177.300 -0.112 0.000 1.209 124 P CA -0.117 62.880 63.100 -0.172 0.000 0.776 124 P CB 1.191 32.821 31.700 -0.116 0.000 0.876 125 G N 1.330 110.060 108.800 -0.117 0.000 2.404 125 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.253 125 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.253 125 G C 0.219 175.119 174.900 0.000 0.000 1.253 125 G CA -0.355 44.722 45.100 -0.039 0.000 0.917 125 G HN 0.347 nan 8.290 nan 0.000 0.480 126 E N 0.166 120.387 120.200 0.035 0.000 2.046 126 E HA 0.118 4.467 4.350 -0.000 0.000 0.190 126 E C 0.813 177.471 176.600 0.097 0.000 0.982 126 E CA 0.872 57.316 56.400 0.073 0.000 0.800 126 E CB 0.029 29.766 29.700 0.063 0.000 0.756 126 E HN 0.490 nan 8.360 nan 0.000 0.449 127 E N 0.407 120.655 120.200 0.080 0.000 2.373 127 E HA 0.002 4.352 4.350 -0.000 0.000 0.267 127 E C 0.922 177.620 176.600 0.163 0.000 1.032 127 E CA -0.272 56.193 56.400 0.108 0.000 0.889 127 E CB 0.974 30.728 29.700 0.090 0.000 0.984 127 E HN 0.182 nan 8.360 nan 0.000 0.425 128 L N 1.247 122.589 121.223 0.199 0.000 2.093 128 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 128 L C 1.407 178.548 176.870 0.451 0.000 1.085 128 L CA 0.987 56.015 54.840 0.314 0.000 0.755 128 L CB 0.076 42.169 42.059 0.058 0.000 0.904 128 L HN 0.297 nan 8.230 nan 0.000 0.435 129 S N -0.110 115.754 115.700 0.273 0.000 2.216 129 S HA 0.299 4.769 4.470 -0.000 0.000 0.156 129 S C -2.484 172.217 174.600 0.168 0.000 1.665 129 S CA -1.265 57.096 58.200 0.268 0.000 1.262 129 S CB 0.531 63.901 63.200 0.284 0.000 1.207 129 S HN -0.081 nan 8.310 nan 0.000 0.427 130 P HA 0.226 nan 4.420 nan 0.000 0.271 130 P C -0.224 177.118 177.300 0.071 0.000 1.233 130 P CA 0.066 63.209 63.100 0.072 0.000 0.764 130 P CB 0.713 32.431 31.700 0.031 0.000 0.825 131 T N -0.285 114.307 114.554 0.063 0.000 2.930 131 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 131 T C -0.036 174.680 174.700 0.027 0.000 1.052 131 T CA -0.826 61.309 62.100 0.058 0.000 1.017 131 T CB 1.353 70.266 68.868 0.075 0.000 1.137 131 T HN 0.306 nan 8.240 nan 0.000 0.511 132 D N 0.346 120.757 120.400 0.018 0.000 2.425 132 D HA 0.210 4.850 4.640 -0.000 0.000 0.274 132 D C 1.022 177.327 176.300 0.009 0.000 1.242 132 D CA -0.539 53.463 54.000 0.002 0.000 1.060 132 D CB 0.274 41.069 40.800 -0.007 0.000 1.112 132 D HN 0.461 nan 8.370 nan 0.000 0.561 133 E N -0.875 119.326 120.200 0.003 0.000 2.285 133 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 133 E C 0.931 177.534 176.600 0.005 0.000 0.997 133 E CA 0.397 56.799 56.400 0.004 0.000 0.845 133 E CB -0.395 29.304 29.700 -0.001 0.000 0.782 133 E HN 0.391 nan 8.360 nan 0.000 0.491 134 N N 0.150 118.854 118.700 0.007 0.000 2.461 134 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 134 N C 1.155 176.671 175.510 0.009 0.000 1.134 134 N CA 0.901 53.955 53.050 0.006 0.000 0.878 134 N CB 0.851 39.342 38.487 0.006 0.000 0.972 134 N HN 0.324 nan 8.380 nan 0.000 0.456 135 G N 0.467 109.278 108.800 0.018 0.000 2.195 135 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.246 135 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.246 135 G C 0.035 174.960 174.900 0.042 0.000 0.984 135 G CA -0.099 45.017 45.100 0.027 0.000 0.633 135 G HN 0.318 nan 8.290 nan 0.000 0.525 136 K N 0.749 121.174 120.400 0.041 0.000 2.270 136 K HA 0.491 4.811 4.320 -0.000 0.000 0.276 136 K C 0.575 177.231 176.600 0.093 0.000 1.023 136 K CA -0.516 55.809 56.287 0.062 0.000 0.955 136 K CB 2.084 34.617 32.500 0.056 0.000 0.975 136 K HN 0.063 nan 8.250 nan 0.000 0.471 137 V N 4.506 124.506 119.914 0.145 0.000 2.572 137 V HA 0.044 4.164 4.120 -0.000 0.000 0.291 137 V C 0.734 176.916 176.094 0.147 0.000 1.039 137 V CA -0.326 62.072 62.300 0.165 0.000 1.055 137 V CB 0.260 32.222 31.823 0.232 0.000 0.969 137 V HN 0.605 nan 8.190 nan 0.000 0.482 138 I N 6.777 127.383 120.570 0.060 0.000 2.576 138 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 138 I C 0.504 176.589 176.117 -0.053 0.000 1.126 138 I CA 0.211 61.474 61.300 -0.061 0.000 1.362 138 I CB -0.472 37.471 38.000 -0.095 0.000 1.419 138 I HN 0.641 nan 8.210 nan 0.000 0.533 139 F N 4.478 124.387 119.950 -0.068 0.000 2.403 139 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 139 F C 0.020 175.780 175.800 -0.066 0.000 1.176 139 F CA -0.816 57.126 58.000 -0.097 0.000 1.206 139 F CB 0.333 39.049 39.000 -0.474 0.000 1.235 139 F HN 0.296 nan 8.300 nan 0.000 0.565 140 D N 0.963 121.484 120.400 0.202 0.000 2.457 140 D HA 0.476 5.116 4.640 -0.000 0.000 0.240 140 D C -1.176 175.267 176.300 0.238 0.000 1.041 140 D CA -0.601 53.468 54.000 0.117 0.000 0.861 140 D CB 1.793 42.610 40.800 0.027 0.000 1.394 140 D HN 0.601 nan 8.370 nan 0.000 0.473 141 I N 2.645 123.323 120.570 0.181 0.000 2.328 141 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 141 I C -0.703 175.479 176.117 0.107 0.000 1.012 141 I CA -0.649 60.745 61.300 0.156 0.000 1.195 141 I CB 1.403 39.489 38.000 0.143 0.000 1.350 141 I HN 0.033 nan 8.210 nan 0.000 0.464 142 V N 4.835 124.816 119.914 0.112 0.000 2.577 142 V HA 0.204 4.324 4.120 -0.000 0.000 0.303 142 V C -0.312 175.828 176.094 0.077 0.000 1.042 142 V CA -0.782 61.579 62.300 0.102 0.000 0.872 142 V CB 2.157 34.068 31.823 0.147 0.000 0.998 142 V HN 0.583 nan 8.190 nan 0.000 0.423 143 D N 3.846 124.283 120.400 0.062 0.000 2.346 143 D HA 0.063 4.703 4.640 -0.000 0.000 0.267 143 D C 0.832 177.169 176.300 0.061 0.000 1.320 143 D CA -0.103 53.927 54.000 0.050 0.000 0.951 143 D CB 1.147 41.975 40.800 0.047 0.000 1.079 143 D HN 0.281 nan 8.370 nan 0.000 0.509 144 L N 3.753 125.006 121.223 0.050 0.000 2.265 144 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 144 L C 2.379 179.331 176.870 0.137 0.000 1.117 144 L CA 0.691 55.571 54.840 0.066 0.000 0.782 144 L CB -0.782 41.306 42.059 0.049 0.000 0.914 144 L HN 0.598 nan 8.230 nan 0.000 0.441 145 C N -0.811 118.559 119.300 0.118 0.000 2.425 145 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 145 C C 2.888 177.983 174.990 0.174 0.000 1.280 145 C CA 1.391 60.503 59.018 0.157 0.000 1.744 145 C CB -1.176 26.623 27.740 0.098 0.000 1.989 145 C HN 0.717 nan 8.230 nan 0.000 0.491 146 T N -1.650 112.974 114.554 0.117 0.000 2.857 146 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 146 T C 1.539 176.298 174.700 0.098 0.000 1.048 146 T CA 2.177 64.334 62.100 0.095 0.000 1.139 146 T CB -0.842 68.068 68.868 0.070 0.000 0.874 146 T HN 0.490 nan 8.240 nan 0.000 0.455 147 T N 0.538 115.154 114.554 0.104 0.000 2.684 147 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 147 T C 1.425 176.197 174.700 0.120 0.000 1.036 147 T CA 1.331 63.483 62.100 0.087 0.000 1.148 147 T CB -0.664 68.216 68.868 0.021 0.000 0.863 147 T HN 0.577 nan 8.240 nan 0.000 0.436 148 W N 2.014 123.315 121.300 0.002 0.000 2.358 148 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 148 W C 1.910 178.450 176.519 0.035 0.000 1.208 148 W CA 1.265 58.617 57.345 0.011 0.000 1.274 148 W CB -0.148 29.321 29.460 0.015 0.000 1.138 148 W HN 0.431 nan 8.180 nan 0.000 0.515 149 E N 0.312 120.540 120.200 0.045 0.000 2.118 149 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 149 E C 2.364 178.905 176.600 -0.098 0.000 0.992 149 E CA 1.559 57.938 56.400 -0.036 0.000 0.804 149 E CB -0.430 29.293 29.700 0.038 0.000 0.741 149 E HN 0.232 nan 8.360 nan 0.000 0.458 150 A N 0.916 123.698 122.820 -0.064 0.000 1.969 150 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 150 A C 2.111 179.628 177.584 -0.112 0.000 1.169 150 A CA 1.002 53.007 52.037 -0.054 0.000 0.635 150 A CB -0.232 18.768 19.000 0.002 0.000 0.810 150 A HN 0.113 nan 8.150 nan 0.000 0.445 151 M N -0.175 119.292 119.600 -0.221 0.000 2.117 151 M HA -0.159 4.320 4.480 -0.000 0.000 0.262 151 M C 1.849 177.924 176.300 -0.375 0.000 1.065 151 M CA 1.524 56.624 55.300 -0.333 0.000 1.114 151 M CB -1.406 30.812 32.600 -0.637 0.000 1.361 151 M HN 0.542 nan 8.290 nan 0.000 0.408 152 E N 0.220 120.166 120.200 -0.423 0.000 2.110 152 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 152 E C 2.012 178.603 176.600 -0.016 0.000 0.988 152 E CA 1.013 57.322 56.400 -0.151 0.000 0.804 152 E CB -0.106 29.543 29.700 -0.085 0.000 0.745 152 E HN 0.522 nan 8.360 nan 0.000 0.458 153 K N 0.191 120.556 120.400 -0.058 0.000 2.147 153 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 153 K C 2.190 178.761 176.600 -0.049 0.000 1.049 153 K CA 1.072 57.341 56.287 -0.030 0.000 0.936 153 K CB -0.112 32.369 32.500 -0.032 0.000 0.722 153 K HN 0.177 nan 8.250 nan 0.000 0.446 154 C N 0.998 120.249 119.300 -0.083 0.000 2.440 154 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 154 C C 2.563 177.482 174.990 -0.119 0.000 1.295 154 C CA 0.472 59.429 59.018 -0.102 0.000 1.738 154 C CB -0.434 27.237 27.740 -0.114 0.000 1.987 154 C HN 0.481 nan 8.230 nan 0.000 0.492 155 K N 0.932 121.247 120.400 -0.142 0.000 2.057 155 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 155 K C 1.473 178.000 176.600 -0.123 0.000 1.049 155 K CA 1.719 57.889 56.287 -0.195 0.000 0.931 155 K CB -0.197 32.075 32.500 -0.381 0.000 0.714 155 K HN 0.378 nan 8.250 nan 0.000 0.440 156 D N 0.247 120.633 120.400 -0.024 0.000 2.178 156 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 156 D C 1.537 177.828 176.300 -0.015 0.000 0.974 156 D CA 1.177 55.193 54.000 0.027 0.000 0.841 156 D CB -0.010 40.837 40.800 0.078 0.000 0.953 156 D HN 0.362 nan 8.370 nan 0.000 0.478 157 A N -0.190 122.608 122.820 -0.036 0.000 2.206 157 A HA 0.324 4.644 4.320 -0.000 0.000 0.211 157 A C 1.840 179.392 177.584 -0.054 0.000 1.158 157 A CA 1.259 53.271 52.037 -0.041 0.000 0.761 157 A CB -0.230 18.743 19.000 -0.046 0.000 0.801 157 A HN 0.262 nan 8.150 nan 0.000 0.473 158 G N -1.192 107.563 108.800 -0.076 0.000 2.159 158 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 158 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 158 G C 0.768 175.615 174.900 -0.088 0.000 0.977 158 G CA 0.512 45.553 45.100 -0.099 0.000 0.652 158 G HN 0.470 nan 8.290 nan 0.000 0.531 159 L N -0.337 120.835 121.223 -0.086 0.000 2.313 159 L HA 0.460 4.800 4.340 -0.000 0.000 0.214 159 L C 1.546 178.359 176.870 -0.095 0.000 1.119 159 L CA 1.176 55.969 54.840 -0.078 0.000 0.809 159 L CB -0.089 41.894 42.059 -0.127 0.000 0.933 159 L HN 0.575 nan 8.230 nan 0.000 0.449 160 A N -0.795 121.944 122.820 -0.135 0.000 2.359 160 A HA 0.433 4.753 4.320 -0.000 0.000 0.303 160 A C 0.431 177.895 177.584 -0.199 0.000 1.066 160 A CA -0.667 51.284 52.037 -0.144 0.000 0.730 160 A CB 1.237 20.156 19.000 -0.134 0.000 1.211 160 A HN -0.161 nan 8.150 nan 0.000 0.439 161 K N 0.723 120.962 120.400 -0.267 0.000 2.097 161 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 161 K C 0.308 176.711 176.600 -0.330 0.000 1.050 161 K CA 1.210 57.233 56.287 -0.440 0.000 0.938 161 K CB -0.044 32.005 32.500 -0.751 0.000 0.718 161 K HN 0.592 nan 8.250 nan 0.000 0.442 162 S N 0.021 115.584 115.700 -0.228 0.000 2.569 162 S HA 0.612 5.082 4.470 -0.000 0.000 0.280 162 S C -0.321 174.248 174.600 -0.052 0.000 1.111 162 S CA -0.948 57.197 58.200 -0.092 0.000 0.887 162 S CB 2.125 65.338 63.200 0.021 0.000 1.095 162 S HN 0.241 nan 8.310 nan 0.000 0.476 163 I N -0.996 119.567 120.570 -0.011 0.000 2.689 163 I HA 1.039 5.209 4.170 -0.000 0.000 0.299 163 I C 0.067 176.328 176.117 0.239 0.000 1.059 163 I CA -0.780 60.542 61.300 0.038 0.000 1.055 163 I CB 1.932 39.823 38.000 -0.181 0.000 1.243 163 I HN 0.761 nan 8.210 nan 0.000 0.425 164 G N 3.053 112.002 108.800 0.249 0.000 2.731 164 G HA2 0.686 4.646 3.960 -0.000 0.000 0.309 164 G HA3 0.686 4.646 3.960 -0.000 0.000 0.309 164 G C -1.119 173.828 174.900 0.078 0.000 1.273 164 G CA -0.153 45.076 45.100 0.215 0.000 0.798 164 G HN 1.082 nan 8.290 nan 0.000 0.509 165 V N -2.966 116.843 119.914 -0.174 0.000 3.155 165 V HA 0.965 5.085 4.120 -0.000 0.000 0.313 165 V C -0.333 175.618 176.094 -0.239 0.000 1.162 165 V CA -0.494 61.555 62.300 -0.418 0.000 1.048 165 V CB 1.447 32.540 31.823 -1.216 0.000 1.092 165 V HN 1.473 nan 8.190 nan 0.000 0.447 166 S N 1.017 116.622 115.700 -0.158 0.000 2.536 166 S HA 0.540 5.010 4.470 -0.000 0.000 0.271 166 S C -0.203 174.542 174.600 0.243 0.000 1.134 166 S CA 0.010 58.253 58.200 0.071 0.000 0.897 166 S CB 0.997 64.258 63.200 0.102 0.000 1.094 166 S HN 1.322 nan 8.310 nan 0.000 0.473 167 N N 0.910 119.740 118.700 0.218 0.000 2.782 167 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 167 N C -1.153 174.437 175.510 0.135 0.000 1.101 167 N CA 0.890 54.019 53.050 0.132 0.000 0.764 167 N CB -1.467 37.041 38.487 0.034 0.000 1.122 167 N HN 0.461 nan 8.380 nan 0.000 0.561 168 F N 1.815 121.699 119.950 -0.109 0.000 2.394 168 F HA 0.287 4.814 4.527 -0.000 0.000 0.340 168 F C 1.462 177.184 175.800 -0.130 0.000 1.105 168 F CA -1.153 56.769 58.000 -0.131 0.000 1.124 168 F CB 0.674 39.607 39.000 -0.112 0.000 1.145 168 F HN 0.069 nan 8.300 nan 0.000 0.505 169 N N 1.898 120.564 118.700 -0.057 0.000 2.366 169 N HA 0.206 4.946 4.740 -0.000 0.000 0.277 169 N C 1.113 176.572 175.510 -0.085 0.000 1.275 169 N CA -0.552 52.453 53.050 -0.074 0.000 0.964 169 N CB 0.324 38.739 38.487 -0.120 0.000 1.167 169 N HN 0.572 nan 8.380 nan 0.000 0.568 170 R N -0.426 119.970 120.500 -0.173 0.000 2.083 170 R HA -0.192 4.147 4.340 -0.000 0.000 0.237 170 R C 2.086 178.178 176.300 -0.347 0.000 1.137 170 R CA 1.802 57.677 56.100 -0.374 0.000 0.951 170 R CB -0.223 29.752 30.300 -0.542 0.000 0.851 170 R HN 0.765 nan 8.270 nan 0.000 0.434 171 R N 0.535 120.889 120.500 -0.243 0.000 2.075 171 R HA -0.124 4.215 4.340 -0.000 0.000 0.232 171 R C 2.137 178.359 176.300 -0.130 0.000 1.126 171 R CA 1.980 57.969 56.100 -0.185 0.000 0.963 171 R CB -0.351 29.860 30.300 -0.149 0.000 0.858 171 R HN 0.363 nan 8.270 nan 0.000 0.435 172 Q N 0.040 119.759 119.800 -0.135 0.000 2.124 172 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 172 Q C 2.013 178.066 176.000 0.087 0.000 0.977 172 Q CA 1.465 57.187 55.803 -0.134 0.000 0.850 172 Q CB -0.174 28.320 28.738 -0.406 0.000 0.901 172 Q HN 0.279 nan 8.270 nan 0.000 0.429 173 L N 1.187 122.490 121.223 0.133 0.000 2.056 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 173 L C 1.854 178.763 176.870 0.065 0.000 1.078 173 L CA 1.801 56.725 54.840 0.140 0.000 0.749 173 L CB -0.350 41.802 42.059 0.154 0.000 0.901 173 L HN 0.162 nan 8.230 nan 0.000 0.433 174 E N -1.125 119.091 120.200 0.026 0.000 2.153 174 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 174 E C 2.168 178.771 176.600 0.006 0.000 0.988 174 E CA 1.386 57.813 56.400 0.046 0.000 0.811 174 E CB -0.148 29.537 29.700 -0.024 0.000 0.746 174 E HN 0.525 nan 8.360 nan 0.000 0.466 175 M N 0.297 119.887 119.600 -0.017 0.000 2.108 175 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 175 M C 2.117 178.399 176.300 -0.031 0.000 1.066 175 M CA 1.180 56.467 55.300 -0.021 0.000 1.107 175 M CB -0.115 32.469 32.600 -0.027 0.000 1.356 175 M HN 0.115 nan 8.290 nan 0.000 0.406 176 I N 0.306 120.836 120.570 -0.066 0.000 2.179 176 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 176 I C 2.284 178.303 176.117 -0.164 0.000 1.088 176 I CA 1.729 62.911 61.300 -0.196 0.000 1.357 176 I CB -1.435 36.283 38.000 -0.471 0.000 1.051 176 I HN 0.347 nan 8.210 nan 0.000 0.409 177 L N 0.582 121.739 121.223 -0.109 0.000 2.191 177 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 177 L C 1.657 178.514 176.870 -0.021 0.000 1.103 177 L CA 0.982 55.786 54.840 -0.060 0.000 0.769 177 L CB -0.588 41.466 42.059 -0.009 0.000 0.908 177 L HN 0.303 nan 8.230 nan 0.000 0.438 178 N N -0.154 118.540 118.700 -0.010 0.000 2.336 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 178 N C 0.478 175.990 175.510 0.003 0.000 1.113 178 N CA 0.210 53.260 53.050 0.001 0.000 0.858 178 N CB 0.126 38.616 38.487 0.006 0.000 0.970 178 N HN 0.233 nan 8.380 nan 0.000 0.471 179 K N 2.435 122.837 120.400 0.003 0.000 2.491 179 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 179 K C -2.356 174.259 176.600 0.026 0.000 1.026 179 K CA -1.021 55.280 56.287 0.023 0.000 1.070 179 K CB 0.401 32.930 32.500 0.049 0.000 0.887 179 K HN -0.088 nan 8.250 nan 0.000 0.481 180 P HA 0.033 nan 4.420 nan 0.000 0.268 180 P C 0.121 177.434 177.300 0.022 0.000 1.204 180 P CA 0.462 63.572 63.100 0.018 0.000 0.768 180 P CB 0.785 32.493 31.700 0.015 0.000 0.842 181 G N 1.829 110.636 108.800 0.012 0.000 2.153 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 181 G C -0.013 174.893 174.900 0.011 0.000 0.994 181 G CA -0.240 44.862 45.100 0.004 0.000 0.698 181 G HN 0.605 nan 8.290 nan 0.000 0.521 182 L N 0.186 121.428 121.223 0.032 0.000 2.601 182 L HA 0.396 4.735 4.340 -0.000 0.000 0.277 182 L C 1.495 178.361 176.870 -0.007 0.000 1.219 182 L CA 1.678 56.557 54.840 0.065 0.000 0.915 182 L CB 0.567 42.667 42.059 0.068 0.000 1.160 182 L HN 0.273 nan 8.230 nan 0.000 0.494 183 K N 3.495 123.859 120.400 -0.059 0.000 2.214 183 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 183 K C -0.653 175.696 176.600 -0.417 0.000 1.049 183 K CA 0.386 56.470 56.287 -0.338 0.000 0.978 183 K CB 0.304 32.463 32.500 -0.570 0.000 0.842 183 K HN 0.567 nan 8.250 nan 0.000 0.474 184 Y N 1.503 121.913 120.300 0.183 0.000 2.346 184 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 184 Y C -0.698 175.423 175.900 0.369 0.000 0.985 184 Y CA -1.314 56.912 58.100 0.210 0.000 1.112 184 Y CB 1.464 40.014 38.460 0.150 0.000 1.170 184 Y HN -0.235 nan 8.280 nan 0.000 0.447 185 K N 4.042 124.650 120.400 0.346 0.000 2.319 185 K HA 0.210 4.530 4.320 -0.000 0.000 0.265 185 K C -2.561 174.199 176.600 0.266 0.000 1.000 185 K CA -1.610 54.788 56.287 0.184 0.000 0.943 185 K CB 0.121 32.654 32.500 0.055 0.000 0.950 185 K HN 0.293 nan 8.250 nan 0.000 0.485 186 P HA -0.104 nan 4.420 nan 0.000 0.264 186 P C 0.848 178.176 177.300 0.047 0.000 1.193 186 P CA 0.035 63.143 63.100 0.013 0.000 0.763 186 P CB 0.420 31.903 31.700 -0.361 0.000 0.810 187 V N 1.513 121.489 119.914 0.103 0.000 2.871 187 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 187 V C 0.800 176.904 176.094 0.017 0.000 1.082 187 V CA 1.111 63.445 62.300 0.056 0.000 1.105 187 V CB -1.178 30.694 31.823 0.081 0.000 0.713 187 V HN 0.730 nan 8.190 nan 0.000 0.473 188 C N -1.064 118.240 119.300 0.007 0.000 3.321 188 C HA 0.754 5.214 4.460 -0.000 0.000 0.329 188 C C -1.086 173.874 174.990 -0.050 0.000 1.394 188 C CA -0.688 58.324 59.018 -0.010 0.000 1.291 188 C CB 1.080 28.837 27.740 0.029 0.000 1.606 188 C HN 0.407 nan 8.230 nan 0.000 0.463 189 N N 1.248 119.925 118.700 -0.038 0.000 2.504 189 N HA 0.324 5.064 4.740 -0.000 0.000 0.280 189 N C -1.282 174.231 175.510 0.005 0.000 1.052 189 N CA 0.084 53.105 53.050 -0.049 0.000 0.887 189 N CB 1.728 40.192 38.487 -0.038 0.000 1.323 189 N HN 0.934 nan 8.380 nan 0.000 0.509 190 Q N 3.203 123.027 119.800 0.040 0.000 2.322 190 Q HA 0.522 4.862 4.340 -0.000 0.000 0.256 190 Q C -0.755 175.338 176.000 0.156 0.000 0.960 190 Q CA -0.540 55.331 55.803 0.114 0.000 0.934 190 Q CB 0.652 29.485 28.738 0.158 0.000 1.200 190 Q HN 0.489 nan 8.270 nan 0.000 0.435 191 V N 0.395 120.318 119.914 0.015 0.000 3.159 191 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 191 V C -0.672 174.969 176.094 -0.754 0.000 1.190 191 V CA -1.214 60.968 62.300 -0.197 0.000 1.037 191 V CB 1.812 33.569 31.823 -0.110 0.000 1.060 191 V HN 0.852 nan 8.190 nan 0.000 0.437 192 E N 0.564 120.167 120.200 -0.994 0.000 2.415 192 E HA 0.368 4.718 4.350 -0.000 0.000 0.260 192 E C -0.977 175.442 176.600 -0.302 0.000 1.016 192 E CA 0.074 56.029 56.400 -0.742 0.000 0.924 192 E CB 0.634 30.368 29.700 0.057 0.000 0.961 192 E HN 0.970 nan 8.360 nan 0.000 0.459 193 C N 5.930 125.122 119.300 -0.180 0.000 2.832 193 C HA 0.568 5.028 4.460 -0.000 0.000 0.383 193 C C -1.765 173.235 174.990 0.017 0.000 1.046 193 C CA -0.399 58.497 59.018 -0.203 0.000 1.242 193 C CB 0.033 27.670 27.740 -0.173 0.000 1.693 193 C HN 1.050 nan 8.230 nan 0.000 0.497 194 H N 2.575 121.742 119.070 0.162 0.000 2.950 194 H HA 0.469 5.025 4.556 -0.000 0.000 0.307 194 H C -2.993 172.438 175.328 0.172 0.000 1.403 194 H CA -1.229 54.931 56.048 0.187 0.000 1.145 194 H CB 0.042 29.924 29.762 0.201 0.000 1.844 194 H HN 0.075 nan 8.280 nan 0.000 0.515 195 P HA -0.139 nan 4.420 nan 0.000 0.221 195 P C 0.381 177.844 177.300 0.271 0.000 1.145 195 P CA 1.354 64.475 63.100 0.035 0.000 0.795 195 P CB 0.006 31.559 31.700 -0.246 0.000 0.775 196 Y N -2.979 117.571 120.300 0.416 0.000 2.490 196 Y HA 0.275 4.825 4.550 0.000 0.000 0.281 196 Y C 0.762 176.820 175.900 0.263 0.000 1.174 196 Y CA -0.410 57.866 58.100 0.295 0.000 1.295 196 Y CB -0.306 38.298 38.460 0.241 0.000 1.062 196 Y HN -0.096 nan 8.280 nan 0.000 0.522 197 F N 1.393 121.340 119.950 -0.006 0.000 3.020 197 F HA 0.225 4.752 4.527 -0.000 0.000 0.389 197 F C 0.644 176.308 175.800 -0.227 0.000 1.265 197 F CA -1.479 56.389 58.000 -0.220 0.000 1.195 197 F CB -0.386 38.361 39.000 -0.422 0.000 2.250 197 F HN 0.096 nan 8.300 nan 0.000 0.627 198 N N 1.393 120.052 118.700 -0.069 0.000 2.515 198 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 198 N C -0.032 175.367 175.510 -0.185 0.000 1.109 198 N CA 0.016 53.037 53.050 -0.047 0.000 0.903 198 N CB 0.069 38.655 38.487 0.166 0.000 0.969 198 N HN 0.274 nan 8.380 nan 0.000 0.450 199 R N 0.306 120.603 120.500 -0.339 0.000 3.641 199 R HA -0.146 4.194 4.340 -0.000 0.000 0.286 199 R C 1.220 177.425 176.300 -0.159 0.000 1.153 199 R CA 0.889 56.785 56.100 -0.339 0.000 0.775 199 R CB -3.030 27.033 30.300 -0.395 0.000 1.215 199 R HN 0.674 nan 8.270 nan 0.000 0.474 200 S N -0.805 114.840 115.700 -0.091 0.000 2.399 200 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 200 S C 1.712 176.294 174.600 -0.030 0.000 1.022 200 S CA 1.053 59.225 58.200 -0.046 0.000 0.983 200 S CB 0.102 63.296 63.200 -0.009 0.000 0.803 200 S HN 0.331 nan 8.310 nan 0.000 0.480 201 K N 1.047 121.430 120.400 -0.030 0.000 2.025 201 K HA 0.222 4.542 4.320 -0.000 0.000 0.207 201 K C 2.009 178.620 176.600 0.018 0.000 1.049 201 K CA 0.969 57.253 56.287 -0.005 0.000 0.933 201 K CB -0.798 31.693 32.500 -0.015 0.000 0.714 201 K HN 0.323 nan 8.250 nan 0.000 0.438 202 L N 0.621 121.833 121.223 -0.018 0.000 2.083 202 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 202 L C 1.875 178.777 176.870 0.054 0.000 1.083 202 L CA 1.382 56.231 54.840 0.016 0.000 0.752 202 L CB -0.580 41.447 42.059 -0.053 0.000 0.899 202 L HN 0.176 nan 8.230 nan 0.000 0.433 203 L N -0.474 120.743 121.223 -0.010 0.000 2.017 203 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 203 L C 2.073 178.942 176.870 -0.003 0.000 1.073 203 L CA 1.935 56.761 54.840 -0.023 0.000 0.745 203 L CB -1.063 40.959 42.059 -0.061 0.000 0.894 203 L HN 0.295 nan 8.230 nan 0.000 0.432 204 D N -0.936 119.472 120.400 0.014 0.000 2.123 204 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 204 D C 2.023 178.346 176.300 0.038 0.000 0.992 204 D CA 1.623 55.634 54.000 0.018 0.000 0.833 204 D CB -0.357 40.460 40.800 0.028 0.000 0.954 204 D HN 0.424 nan 8.370 nan 0.000 0.455 205 F N 1.175 121.097 119.950 -0.047 0.000 2.102 205 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 205 F C 2.319 178.090 175.800 -0.049 0.000 1.105 205 F CA 1.102 59.076 58.000 -0.044 0.000 1.239 205 F CB -0.449 38.525 39.000 -0.044 0.000 0.991 205 F HN -0.020 nan 8.300 nan 0.000 0.474 206 C N 1.229 120.501 119.300 -0.047 0.000 2.413 206 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 206 C C 2.719 177.598 174.990 -0.185 0.000 1.236 206 C CA 1.435 60.370 59.018 -0.137 0.000 1.735 206 C CB -1.159 26.568 27.740 -0.022 0.000 2.031 206 C HN 0.456 nan 8.230 nan 0.000 0.474 207 K N 1.345 121.670 120.400 -0.125 0.000 2.113 207 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 207 K C 2.133 178.644 176.600 -0.148 0.000 1.047 207 K CA 1.976 58.194 56.287 -0.114 0.000 0.928 207 K CB -0.364 32.089 32.500 -0.078 0.000 0.716 207 K HN 0.682 nan 8.250 nan 0.000 0.446 208 S N 0.586 116.166 115.700 -0.200 0.000 2.481 208 S HA -0.025 4.444 4.470 -0.000 0.000 0.231 208 S C 1.316 175.758 174.600 -0.262 0.000 0.996 208 S CA 0.763 58.836 58.200 -0.211 0.000 0.942 208 S CB 0.129 63.201 63.200 -0.214 0.000 0.768 208 S HN 0.092 nan 8.310 nan 0.000 0.520 209 K N 0.942 121.137 120.400 -0.342 0.000 2.414 209 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 209 K C -0.126 176.362 176.600 -0.186 0.000 1.026 209 K CA 0.332 56.441 56.287 -0.297 0.000 1.108 209 K CB -0.248 31.991 32.500 -0.435 0.000 0.855 209 K HN 0.313 nan 8.250 nan 0.000 0.517 210 D N 1.309 121.617 120.400 -0.153 0.000 2.708 210 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 210 D C -0.932 175.309 176.300 -0.098 0.000 1.146 210 D CA 0.518 54.453 54.000 -0.109 0.000 0.662 210 D CB -1.345 39.403 40.800 -0.086 0.000 1.059 210 D HN 0.313 nan 8.370 nan 0.000 0.428 211 I N 0.064 120.565 120.570 -0.114 0.000 2.404 211 I HA 0.276 4.445 4.170 -0.000 0.000 0.293 211 I C 0.557 176.633 176.117 -0.068 0.000 0.992 211 I CA -1.233 60.016 61.300 -0.086 0.000 1.149 211 I CB 1.899 39.839 38.000 -0.100 0.000 1.315 211 I HN -0.242 nan 8.210 nan 0.000 0.446 212 V N 7.000 126.886 119.914 -0.046 0.000 2.488 212 V HA 0.162 4.282 4.120 -0.000 0.000 0.277 212 V C 0.167 176.247 176.094 -0.024 0.000 1.046 212 V CA -0.416 61.863 62.300 -0.035 0.000 0.986 212 V CB 1.388 33.197 31.823 -0.023 0.000 0.989 212 V HN 0.487 nan 8.190 nan 0.000 0.475 213 L N 6.377 127.582 121.223 -0.030 0.000 2.290 213 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 213 L C -0.512 176.351 176.870 -0.010 0.000 1.078 213 L CA -0.095 54.729 54.840 -0.027 0.000 0.815 213 L CB 1.174 43.204 42.059 -0.048 0.000 1.162 213 L HN 0.453 nan 8.230 nan 0.000 0.435 214 V N 5.261 125.185 119.914 0.016 0.000 2.384 214 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 214 V C 0.343 176.465 176.094 0.048 0.000 1.020 214 V CA -0.621 61.711 62.300 0.052 0.000 0.850 214 V CB 1.382 33.269 31.823 0.106 0.000 0.987 214 V HN 0.872 nan 8.190 nan 0.000 0.436 215 A N 5.761 128.608 122.820 0.044 0.000 2.289 215 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 215 A C -0.629 177.041 177.584 0.143 0.000 1.208 215 A CA -0.386 51.673 52.037 0.036 0.000 0.845 215 A CB 0.157 19.178 19.000 0.035 0.000 1.125 215 A HN 0.993 nan 8.150 nan 0.000 0.517 216 Y N 0.310 120.686 120.300 0.127 0.000 2.567 216 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 216 Y C 0.666 176.719 175.900 0.255 0.000 1.106 216 Y CA -0.502 57.691 58.100 0.154 0.000 1.157 216 Y CB 1.130 39.663 38.460 0.121 0.000 1.277 216 Y HN 0.723 nan 8.280 nan 0.000 0.490 217 S N -0.360 115.704 115.700 0.607 0.000 3.533 217 S HA -0.311 4.158 4.470 -0.000 0.000 0.347 217 S C 1.048 175.870 174.600 0.371 0.000 1.101 217 S CA 0.666 59.160 58.200 0.491 0.000 1.009 217 S CB -1.672 61.959 63.200 0.718 0.000 0.916 217 S HN 1.091 nan 8.310 nan 0.000 0.496 218 A N -0.084 122.905 122.820 0.281 0.000 2.125 218 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 218 A C 1.517 179.201 177.584 0.167 0.000 1.156 218 A CA 1.218 53.398 52.037 0.239 0.000 0.671 218 A CB -0.211 18.895 19.000 0.177 0.000 0.794 218 A HN 0.657 nan 8.150 nan 0.000 0.459 219 L N -1.729 119.559 121.223 0.108 0.000 2.769 219 L HA 0.333 4.672 4.340 -0.000 0.000 0.240 219 L C 1.335 178.164 176.870 -0.068 0.000 1.163 219 L CA 0.444 55.301 54.840 0.029 0.000 0.962 219 L CB 0.101 42.184 42.059 0.040 0.000 1.258 219 L HN 0.506 nan 8.230 nan 0.000 0.513 220 G N 0.290 109.015 108.800 -0.126 0.000 2.163 220 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.213 220 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.213 220 G C 0.245 174.763 174.900 -0.637 0.000 0.991 220 G CA 0.402 45.248 45.100 -0.423 0.000 0.653 220 G HN 0.689 nan 8.290 nan 0.000 0.518 221 S N -2.114 113.463 115.700 -0.206 0.000 3.799 221 S HA -0.232 4.237 4.470 -0.000 0.000 0.726 221 S C 0.621 175.143 174.600 -0.131 0.000 1.480 221 S CA 1.365 59.513 58.200 -0.086 0.000 1.488 221 S CB -0.909 62.213 63.200 -0.130 0.000 0.408 221 S HN 1.233 nan 8.310 nan 0.000 0.868 222 Q N 0.849 120.631 119.800 -0.030 0.000 2.444 222 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 222 Q C 0.679 176.636 176.000 -0.071 0.000 0.948 222 Q CA 0.498 56.281 55.803 -0.033 0.000 0.946 222 Q CB -0.169 28.590 28.738 0.035 0.000 1.027 222 Q HN 0.662 nan 8.270 nan 0.000 0.513 223 R N 1.452 121.873 120.500 -0.131 0.000 3.525 223 R HA -0.147 4.193 4.340 -0.000 0.000 0.276 223 R C -0.543 175.714 176.300 -0.071 0.000 1.116 223 R CA 0.448 56.473 56.100 -0.126 0.000 0.745 223 R CB -1.854 28.369 30.300 -0.129 0.000 1.185 223 R HN 0.296 nan 8.270 nan 0.000 0.454 224 D N 1.160 121.538 120.400 -0.036 0.000 2.450 224 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 224 D C 0.897 177.116 176.300 -0.134 0.000 1.162 224 D CA 0.435 54.398 54.000 -0.061 0.000 0.879 224 D CB 0.790 41.603 40.800 0.022 0.000 1.163 224 D HN 0.197 nan 8.370 nan 0.000 0.472 225 K N 2.798 123.098 120.400 -0.166 0.000 2.280 225 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 225 K C 1.995 178.443 176.600 -0.253 0.000 1.047 225 K CA 0.697 56.888 56.287 -0.160 0.000 0.942 225 K CB 0.264 32.686 32.500 -0.131 0.000 0.739 225 K HN 0.360 nan 8.250 nan 0.000 0.457 226 R N -0.682 119.522 120.500 -0.494 0.000 2.105 226 R HA -0.141 4.198 4.340 -0.000 0.000 0.239 226 R C 1.152 177.050 176.300 -0.671 0.000 1.135 226 R CA 1.418 57.036 56.100 -0.802 0.000 0.967 226 R CB 0.028 29.393 30.300 -1.559 0.000 0.861 226 R HN 0.371 nan 8.270 nan 0.000 0.442 227 W N -1.551 119.784 121.300 0.059 0.000 2.661 227 W HA 0.298 4.958 4.660 -0.001 0.000 0.288 227 W C -0.403 176.137 176.519 0.036 0.000 1.014 227 W CA -0.201 57.206 57.345 0.103 0.000 1.396 227 W CB 0.356 29.997 29.460 0.301 0.000 0.963 227 W HN -0.305 nan 8.180 nan 0.000 0.584 228 V N 2.118 122.109 119.914 0.128 0.000 2.448 228 V HA 0.155 4.275 4.120 -0.000 0.000 0.295 228 V C -0.385 175.743 176.094 0.056 0.000 1.025 228 V CA -0.648 61.703 62.300 0.086 0.000 0.859 228 V CB 2.049 33.877 31.823 0.008 0.000 0.988 228 V HN -0.232 nan 8.190 nan 0.000 0.431 229 D N 7.255 127.698 120.400 0.073 0.000 2.401 229 D HA 0.163 4.803 4.640 -0.000 0.000 0.254 229 D C -1.115 175.209 176.300 0.041 0.000 1.192 229 D CA -1.670 52.353 54.000 0.039 0.000 0.885 229 D CB 1.661 42.478 40.800 0.029 0.000 1.147 229 D HN 0.262 nan 8.370 nan 0.000 0.478 230 P HA -0.114 nan 4.420 nan 0.000 0.225 230 P C 0.545 177.857 177.300 0.020 0.000 1.148 230 P CA 0.675 63.782 63.100 0.011 0.000 0.779 230 P CB 0.304 31.998 31.700 -0.008 0.000 0.780 231 N N 0.141 118.852 118.700 0.017 0.000 2.457 231 N HA -0.032 4.707 4.740 -0.000 0.000 0.180 231 N C 0.798 176.322 175.510 0.024 0.000 1.050 231 N CA 0.415 53.472 53.050 0.013 0.000 0.906 231 N CB -0.238 38.248 38.487 -0.002 0.000 0.968 231 N HN 0.267 nan 8.380 nan 0.000 0.445 232 S N 2.249 117.980 115.700 0.052 0.000 2.568 232 S HA 0.157 4.627 4.470 -0.000 0.000 0.282 232 S C -2.343 172.336 174.600 0.133 0.000 1.338 232 S CA -1.128 57.118 58.200 0.077 0.000 1.045 232 S CB 0.564 63.857 63.200 0.155 0.000 0.873 232 S HN 0.061 nan 8.310 nan 0.000 0.516 233 P HA 0.150 nan 4.420 nan 0.000 0.271 233 P C -0.705 176.792 177.300 0.328 0.000 1.216 233 P CA -0.451 62.751 63.100 0.170 0.000 0.776 233 P CB 0.431 32.173 31.700 0.071 0.000 0.881 234 V N 5.219 125.263 119.914 0.216 0.000 2.405 234 V HA -0.044 4.076 4.120 -0.000 0.000 0.264 234 V C 2.004 178.191 176.094 0.154 0.000 1.048 234 V CA -0.088 62.294 62.300 0.137 0.000 0.966 234 V CB 0.308 32.163 31.823 0.054 0.000 1.015 234 V HN 0.536 nan 8.190 nan 0.000 0.477 235 L N 5.789 127.065 121.223 0.089 0.000 2.013 235 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 235 L C 1.893 178.697 176.870 -0.110 0.000 1.073 235 L CA 2.105 56.863 54.840 -0.137 0.000 0.753 235 L CB -0.269 41.638 42.059 -0.252 0.000 0.890 235 L HN 0.616 nan 8.230 nan 0.000 0.432 236 L N -0.879 120.306 121.223 -0.063 0.000 2.551 236 L HA -0.103 4.237 4.340 -0.000 0.000 0.228 236 L C 1.747 178.613 176.870 -0.007 0.000 1.153 236 L CA 0.625 55.442 54.840 -0.038 0.000 0.851 236 L CB -0.483 41.559 42.059 -0.028 0.000 0.959 236 L HN 0.401 nan 8.230 nan 0.000 0.451 237 E N -0.720 119.490 120.200 0.016 0.000 2.479 237 E HA -0.027 4.322 4.350 -0.000 0.000 0.193 237 E C 0.363 176.996 176.600 0.054 0.000 1.049 237 E CA -0.275 56.145 56.400 0.034 0.000 0.870 237 E CB 0.236 29.962 29.700 0.042 0.000 0.944 237 E HN 0.294 nan 8.360 nan 0.000 0.492 238 D N 1.661 122.096 120.400 0.059 0.000 2.450 238 D HA -0.029 4.611 4.640 -0.000 0.000 0.247 238 D C -1.547 174.790 176.300 0.061 0.000 1.162 238 D CA -1.620 52.439 54.000 0.099 0.000 0.879 238 D CB 1.350 42.199 40.800 0.081 0.000 1.163 238 D HN -0.078 nan 8.370 nan 0.000 0.472 239 P HA -0.137 nan 4.420 nan 0.000 0.216 239 P C 1.691 179.013 177.300 0.036 0.000 1.150 239 P CA 0.457 63.583 63.100 0.043 0.000 0.837 239 P CB 0.255 31.979 31.700 0.040 0.000 0.786 240 V N 0.061 120.002 119.914 0.045 0.000 2.343 240 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 240 V C 2.651 178.760 176.094 0.024 0.000 1.051 240 V CA 1.535 63.855 62.300 0.033 0.000 1.036 240 V CB -1.249 30.596 31.823 0.036 0.000 0.654 240 V HN 0.038 nan 8.190 nan 0.000 0.451 241 L N -0.997 120.234 121.223 0.012 0.000 2.083 241 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 241 L C 2.604 179.486 176.870 0.019 0.000 1.083 241 L CA 1.404 56.247 54.840 0.004 0.000 0.752 241 L CB -0.748 41.295 42.059 -0.025 0.000 0.899 241 L HN 0.401 nan 8.230 nan 0.000 0.433 242 C N -0.299 119.012 119.300 0.017 0.000 2.440 242 C HA -0.071 4.389 4.460 -0.000 0.000 0.278 242 C C 3.125 178.123 174.990 0.013 0.000 1.295 242 C CA 0.712 59.739 59.018 0.014 0.000 1.738 242 C CB -0.832 26.917 27.740 0.014 0.000 1.987 242 C HN 0.607 nan 8.230 nan 0.000 0.492 243 A N 0.102 122.932 122.820 0.016 0.000 1.930 243 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 243 A C 2.063 179.656 177.584 0.014 0.000 1.175 243 A CA 1.284 53.328 52.037 0.010 0.000 0.627 243 A CB -0.503 18.504 19.000 0.012 0.000 0.815 243 A HN 0.611 nan 8.150 nan 0.000 0.443 244 L N -0.962 120.287 121.223 0.044 0.000 2.156 244 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 244 L C 3.037 179.977 176.870 0.117 0.000 1.095 244 L CA 0.768 55.669 54.840 0.103 0.000 0.770 244 L CB -0.459 41.688 42.059 0.147 0.000 0.914 244 L HN 0.427 nan 8.230 nan 0.000 0.439 245 A N 0.396 123.249 122.820 0.054 0.000 1.877 245 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 245 A C 2.331 179.905 177.584 -0.016 0.000 1.186 245 A CA 1.627 53.671 52.037 0.011 0.000 0.620 245 A CB -0.295 18.703 19.000 -0.002 0.000 0.822 245 A HN 0.296 nan 8.150 nan 0.000 0.443 246 K N -0.336 120.053 120.400 -0.017 0.000 2.057 246 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 246 K C 2.215 178.777 176.600 -0.063 0.000 1.049 246 K CA 1.563 57.830 56.287 -0.034 0.000 0.931 246 K CB -0.176 32.308 32.500 -0.026 0.000 0.714 246 K HN 0.537 nan 8.250 nan 0.000 0.440 247 K N 0.576 120.921 120.400 -0.092 0.000 2.044 247 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 247 K C 1.590 178.022 176.600 -0.280 0.000 1.049 247 K CA 1.549 57.715 56.287 -0.202 0.000 0.927 247 K CB -0.006 32.327 32.500 -0.279 0.000 0.713 247 K HN 0.287 nan 8.250 nan 0.000 0.443 248 H N 0.499 119.522 119.070 -0.079 0.000 2.551 248 H HA 0.115 4.671 4.556 -0.000 0.000 0.271 248 H C -0.161 175.049 175.328 -0.197 0.000 0.984 248 H CA 0.406 56.369 56.048 -0.142 0.000 1.164 248 H CB 0.654 30.276 29.762 -0.233 0.000 1.437 248 H HN 0.143 nan 8.280 nan 0.000 0.550 249 K N 1.161 121.522 120.400 -0.065 0.000 3.150 249 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 249 K C 0.216 176.735 176.600 -0.135 0.000 1.028 249 K CA 0.407 56.647 56.287 -0.079 0.000 0.753 249 K CB -1.020 31.447 32.500 -0.056 0.000 1.288 249 K HN 0.361 nan 8.250 nan 0.000 0.473 250 R N -0.463 119.933 120.500 -0.174 0.000 3.415 250 R HA 0.504 4.844 4.340 -0.000 0.000 0.229 250 R C 0.707 176.945 176.300 -0.104 0.000 1.651 250 R CA -0.029 55.938 56.100 -0.223 0.000 0.998 250 R CB 0.100 30.082 30.300 -0.531 0.000 1.805 250 R HN 0.347 nan 8.270 nan 0.000 0.534 251 T N -2.144 112.368 114.554 -0.069 0.000 2.916 251 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 251 T C -2.262 172.443 174.700 0.008 0.000 1.055 251 T CA -1.882 60.208 62.100 -0.016 0.000 1.009 251 T CB 2.453 71.325 68.868 0.007 0.000 1.118 251 T HN 0.037 nan 8.240 nan 0.000 0.497 252 P HA -0.110 nan 4.420 nan 0.000 0.216 252 P C 1.670 178.989 177.300 0.033 0.000 1.154 252 P CA 1.818 64.929 63.100 0.019 0.000 0.865 252 P CB -0.276 31.427 31.700 0.005 0.000 0.789 253 A N -0.741 122.102 122.820 0.039 0.000 1.877 253 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 253 A C 2.254 179.892 177.584 0.090 0.000 1.186 253 A CA 1.499 53.571 52.037 0.058 0.000 0.620 253 A CB -1.645 17.392 19.000 0.063 0.000 0.822 253 A HN 0.127 nan 8.150 nan 0.000 0.443 254 L N -0.286 121.002 121.223 0.108 0.000 2.083 254 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 254 L C 2.369 179.408 176.870 0.283 0.000 1.083 254 L CA 0.655 55.611 54.840 0.193 0.000 0.752 254 L CB -0.415 41.764 42.059 0.199 0.000 0.899 254 L HN 0.338 nan 8.230 nan 0.000 0.433 255 I N 0.145 120.845 120.570 0.217 0.000 2.252 255 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 255 I C 2.808 179.018 176.117 0.155 0.000 1.102 255 I CA 1.609 63.041 61.300 0.221 0.000 1.385 255 I CB -1.470 36.611 38.000 0.135 0.000 1.064 255 I HN 0.174 nan 8.210 nan 0.000 0.414 256 A N 0.716 123.600 122.820 0.106 0.000 1.969 256 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 256 A C 2.405 180.083 177.584 0.156 0.000 1.169 256 A CA 1.130 53.231 52.037 0.107 0.000 0.635 256 A CB -0.622 18.412 19.000 0.058 0.000 0.810 256 A HN 0.392 nan 8.150 nan 0.000 0.445 257 L N -1.597 119.688 121.223 0.104 0.000 2.068 257 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 257 L C 2.723 179.578 176.870 -0.025 0.000 1.076 257 L CA 1.436 56.303 54.840 0.045 0.000 0.753 257 L CB -0.393 41.675 42.059 0.015 0.000 0.910 257 L HN 0.320 nan 8.230 nan 0.000 0.439 258 R N -0.233 120.235 120.500 -0.053 0.000 2.096 258 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 258 R C 2.294 178.549 176.300 -0.075 0.000 1.127 258 R CA 1.504 57.486 56.100 -0.196 0.000 0.968 258 R CB -0.868 29.190 30.300 -0.404 0.000 0.861 258 R HN 0.315 nan 8.270 nan 0.000 0.440 259 Y N 1.037 121.291 120.300 -0.078 0.000 2.114 259 Y HA -0.326 4.223 4.550 -0.000 0.000 0.282 259 Y C 1.867 177.739 175.900 -0.046 0.000 1.165 259 Y CA 2.188 60.263 58.100 -0.042 0.000 1.148 259 Y CB -0.264 38.195 38.460 -0.001 0.000 0.972 259 Y HN 0.149 nan 8.280 nan 0.000 0.504 260 Q N 0.284 119.999 119.800 -0.142 0.000 2.050 260 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 260 Q C 2.537 178.419 176.000 -0.197 0.000 0.980 260 Q CA 1.814 57.476 55.803 -0.234 0.000 0.840 260 Q CB -0.719 27.982 28.738 -0.063 0.000 0.898 260 Q HN 0.574 nan 8.270 nan 0.000 0.424 261 L N 0.644 121.776 121.223 -0.151 0.000 2.043 261 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 261 L C 2.407 179.198 176.870 -0.132 0.000 1.075 261 L CA 1.416 56.176 54.840 -0.133 0.000 0.752 261 L CB -0.481 41.475 42.059 -0.172 0.000 0.891 261 L HN 0.315 nan 8.230 nan 0.000 0.432 262 Q N -0.557 119.148 119.800 -0.158 0.000 2.378 262 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 262 Q C 1.875 177.786 176.000 -0.148 0.000 0.954 262 Q CA 0.487 56.212 55.803 -0.131 0.000 0.901 262 Q CB 0.174 28.847 28.738 -0.107 0.000 0.981 262 Q HN 0.444 nan 8.270 nan 0.000 0.483 263 R N -0.518 119.847 120.500 -0.226 0.000 2.310 263 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 263 R C 0.808 177.019 176.300 -0.148 0.000 0.933 263 R CA 0.582 56.550 56.100 -0.220 0.000 1.054 263 R CB 0.428 30.509 30.300 -0.364 0.000 0.985 263 R HN 0.310 nan 8.270 nan 0.000 0.489 264 G N 1.085 109.815 108.800 -0.116 0.000 2.143 264 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 264 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 264 G C 0.091 174.946 174.900 -0.076 0.000 0.991 264 G CA 0.083 45.136 45.100 -0.079 0.000 0.689 264 G HN 0.156 nan 8.290 nan 0.000 0.522 265 V N 0.771 120.627 119.914 -0.097 0.000 2.439 265 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 265 V C 1.037 177.106 176.094 -0.042 0.000 1.039 265 V CA -0.760 61.494 62.300 -0.077 0.000 0.913 265 V CB 1.809 33.567 31.823 -0.109 0.000 0.983 265 V HN 0.219 nan 8.190 nan 0.000 0.460 266 V N 5.760 125.668 119.914 -0.009 0.000 2.555 266 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 266 V C 0.108 176.219 176.094 0.028 0.000 1.044 266 V CA 0.002 62.318 62.300 0.026 0.000 1.026 266 V CB 1.582 33.442 31.823 0.061 0.000 0.981 266 V HN 0.604 nan 8.190 nan 0.000 0.480 267 V N 7.090 127.020 119.914 0.027 0.000 2.588 267 V HA 0.545 4.664 4.120 -0.000 0.000 0.304 267 V C -0.332 175.790 176.094 0.047 0.000 1.042 267 V CA -0.492 61.831 62.300 0.038 0.000 0.877 267 V CB 1.799 33.638 31.823 0.026 0.000 0.996 267 V HN 0.736 nan 8.190 nan 0.000 0.425 268 L N 5.477 126.741 121.223 0.069 0.000 2.399 268 L HA 0.902 5.242 4.340 -0.000 0.000 0.265 268 L C 0.135 177.072 176.870 0.112 0.000 1.089 268 L CA -0.475 54.405 54.840 0.066 0.000 0.802 268 L CB 1.664 43.764 42.059 0.069 0.000 1.180 268 L HN 0.769 nan 8.230 nan 0.000 0.454 269 A N 2.109 124.994 122.820 0.108 0.000 2.497 269 A HA 0.400 4.719 4.320 -0.000 0.000 0.280 269 A C -1.072 176.498 177.584 -0.023 0.000 1.065 269 A CA -0.658 51.449 52.037 0.117 0.000 0.781 269 A CB 1.325 20.473 19.000 0.247 0.000 1.289 269 A HN 0.512 nan 8.150 nan 0.000 0.415 270 K N 1.731 122.089 120.400 -0.070 0.000 2.211 270 K HA 0.645 4.965 4.320 -0.000 0.000 0.275 270 K C -0.895 175.706 176.600 0.003 0.000 1.024 270 K CA 0.113 56.284 56.287 -0.192 0.000 0.887 270 K CB 1.282 33.687 32.500 -0.158 0.000 1.084 270 K HN 0.721 nan 8.250 nan 0.000 0.463 271 S N 3.927 119.705 115.700 0.129 0.000 2.536 271 S HA 0.428 4.897 4.470 -0.000 0.000 0.271 271 S C -1.118 173.763 174.600 0.468 0.000 1.134 271 S CA -0.543 57.813 58.200 0.259 0.000 0.897 271 S CB 0.598 63.942 63.200 0.240 0.000 1.094 271 S HN 0.531 nan 8.310 nan 0.000 0.473 272 Y N 2.821 123.173 120.300 0.087 0.000 2.607 272 Y HA 0.434 4.984 4.550 -0.000 0.000 0.266 272 Y C 0.831 176.770 175.900 0.065 0.000 1.178 272 Y CA -0.639 57.514 58.100 0.087 0.000 1.226 272 Y CB 0.258 38.734 38.460 0.027 0.000 1.144 272 Y HN 0.612 nan 8.280 nan 0.000 0.528 273 N N 0.944 119.756 118.700 0.186 0.000 2.392 273 N HA 0.039 4.779 4.740 -0.000 0.000 0.283 273 N C 0.900 176.463 175.510 0.088 0.000 1.003 273 N CA 0.119 53.237 53.050 0.113 0.000 0.892 273 N CB 1.391 39.938 38.487 0.101 0.000 1.193 273 N HN 0.338 nan 8.380 nan 0.000 0.487 274 E N 2.258 122.491 120.200 0.054 0.000 2.058 274 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 274 E C 1.391 178.024 176.600 0.054 0.000 0.997 274 E CA 1.441 57.863 56.400 0.037 0.000 0.801 274 E CB 0.177 29.888 29.700 0.019 0.000 0.746 274 E HN 0.713 nan 8.360 nan 0.000 0.450 275 Q N 0.337 120.170 119.800 0.055 0.000 2.084 275 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 275 Q C 2.169 178.216 176.000 0.080 0.000 0.978 275 Q CA 1.372 57.210 55.803 0.058 0.000 0.844 275 Q CB 0.004 28.770 28.738 0.047 0.000 0.898 275 Q HN 0.199 nan 8.270 nan 0.000 0.426 276 R N -0.074 120.482 120.500 0.093 0.000 2.090 276 R HA -0.026 4.313 4.340 -0.000 0.000 0.228 276 R C 2.420 178.822 176.300 0.169 0.000 1.110 276 R CA 1.142 57.312 56.100 0.118 0.000 0.973 276 R CB -0.235 30.132 30.300 0.113 0.000 0.869 276 R HN 0.345 nan 8.270 nan 0.000 0.440 277 I N 0.751 121.427 120.570 0.177 0.000 2.163 277 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 277 I C 2.376 178.655 176.117 0.271 0.000 1.085 277 I CA 1.574 63.017 61.300 0.238 0.000 1.347 277 I CB -0.202 37.864 38.000 0.111 0.000 1.044 277 I HN 0.145 nan 8.210 nan 0.000 0.408 278 R N -0.036 120.561 120.500 0.162 0.000 2.115 278 R HA -0.174 4.165 4.340 -0.000 0.000 0.226 278 R C 2.256 178.626 176.300 0.117 0.000 1.100 278 R CA 0.939 57.115 56.100 0.126 0.000 0.980 278 R CB -0.322 30.026 30.300 0.079 0.000 0.875 278 R HN 0.482 nan 8.270 nan 0.000 0.445 279 Q N 0.826 120.698 119.800 0.119 0.000 2.084 279 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 279 Q C 1.328 177.400 176.000 0.119 0.000 0.978 279 Q CA 1.390 57.255 55.803 0.104 0.000 0.844 279 Q CB 0.101 28.895 28.738 0.094 0.000 0.898 279 Q HN 0.268 nan 8.270 nan 0.000 0.426 280 N N 0.188 118.992 118.700 0.173 0.000 2.309 280 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 280 N C 1.741 177.281 175.510 0.051 0.000 1.018 280 N CA 1.359 54.516 53.050 0.179 0.000 0.876 280 N CB -0.255 38.446 38.487 0.357 0.000 0.972 280 N HN 0.346 nan 8.380 nan 0.000 0.434 281 V N -1.011 118.897 119.914 -0.010 0.000 3.078 281 V HA -0.081 4.039 4.120 -0.000 0.000 0.265 281 V C 1.482 177.604 176.094 0.048 0.000 1.122 281 V CA 1.123 63.370 62.300 -0.088 0.000 1.141 281 V CB -0.754 30.997 31.823 -0.120 0.000 0.735 281 V HN 0.157 nan 8.190 nan 0.000 0.498 282 Q N -0.014 119.826 119.800 0.067 0.000 2.515 282 Q HA 0.047 4.387 4.340 -0.000 0.000 0.212 282 Q C 2.193 178.274 176.000 0.135 0.000 0.970 282 Q CA 0.998 56.873 55.803 0.120 0.000 0.941 282 Q CB 0.060 28.871 28.738 0.122 0.000 0.998 282 Q HN 0.618 nan 8.270 nan 0.000 0.518 283 V N -0.006 119.886 119.914 -0.038 0.000 2.568 283 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 283 V C 1.160 176.978 176.094 -0.460 0.000 1.072 283 V CA 1.641 63.787 62.300 -0.257 0.000 1.084 283 V CB -0.308 31.245 31.823 -0.450 0.000 0.676 283 V HN 0.331 nan 8.190 nan 0.000 0.469 284 F N 0.244 120.148 119.950 -0.076 0.000 2.780 284 F HA 0.140 4.667 4.527 -0.000 0.000 0.299 284 F C 2.191 177.962 175.800 -0.048 0.000 1.146 284 F CA 0.690 58.635 58.000 -0.092 0.000 1.428 284 F CB -0.199 38.760 39.000 -0.069 0.000 1.115 284 F HN 0.282 nan 8.300 nan 0.000 0.583 285 E N -0.411 119.888 120.200 0.164 0.000 2.447 285 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 285 E C -0.067 176.684 176.600 0.250 0.000 1.028 285 E CA 0.194 56.715 56.400 0.201 0.000 0.876 285 E CB 0.216 30.046 29.700 0.216 0.000 0.885 285 E HN 0.418 nan 8.360 nan 0.000 0.500 286 F N -1.444 118.507 119.950 0.001 0.000 2.685 286 F HA 0.552 5.079 4.527 -0.000 0.000 0.315 286 F C -1.181 174.581 175.800 -0.063 0.000 1.126 286 F CA -1.242 56.742 58.000 -0.027 0.000 0.950 286 F CB 1.277 40.247 39.000 -0.050 0.000 1.360 286 F HN -0.411 nan 8.300 nan 0.000 0.469 287 Q N 1.415 121.174 119.800 -0.068 0.000 2.413 287 Q HA 0.662 5.002 4.340 -0.000 0.000 0.276 287 Q C -1.599 174.347 176.000 -0.091 0.000 1.099 287 Q CA -1.155 54.547 55.803 -0.167 0.000 0.814 287 Q CB 3.305 32.020 28.738 -0.039 0.000 1.379 287 Q HN 0.713 nan 8.270 nan 0.000 0.436 288 L N 0.970 122.131 121.223 -0.103 0.000 2.334 288 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 288 L C 0.585 177.502 176.870 0.080 0.000 1.036 288 L CA -0.737 54.105 54.840 0.004 0.000 0.807 288 L CB 1.595 43.673 42.059 0.031 0.000 1.231 288 L HN 0.741 nan 8.230 nan 0.000 0.438 289 T N -1.346 113.299 114.554 0.152 0.000 2.816 289 T HA 0.357 4.706 4.350 -0.000 0.000 0.282 289 T C 1.214 175.970 174.700 0.093 0.000 0.993 289 T CA -0.080 62.088 62.100 0.114 0.000 0.994 289 T CB 1.445 70.386 68.868 0.121 0.000 1.025 289 T HN 0.641 nan 8.240 nan 0.000 0.529 290 A N 0.593 123.455 122.820 0.070 0.000 1.908 290 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 290 A C 2.190 179.816 177.584 0.071 0.000 1.181 290 A CA 1.943 54.017 52.037 0.062 0.000 0.627 290 A CB -1.147 17.881 19.000 0.046 0.000 0.818 290 A HN 0.935 nan 8.150 nan 0.000 0.445 291 E N 0.368 120.610 120.200 0.071 0.000 2.072 291 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 291 E C 1.595 178.245 176.600 0.082 0.000 0.985 291 E CA 1.256 57.696 56.400 0.067 0.000 0.801 291 E CB -0.221 29.513 29.700 0.056 0.000 0.750 291 E HN 0.572 nan 8.360 nan 0.000 0.452 292 D N -0.034 120.433 120.400 0.111 0.000 2.104 292 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 292 D C 1.799 178.171 176.300 0.121 0.000 0.994 292 D CA 1.039 55.120 54.000 0.134 0.000 0.830 292 D CB -0.138 40.788 40.800 0.210 0.000 0.959 292 D HN 0.144 nan 8.370 nan 0.000 0.452 293 M N 0.382 120.063 119.600 0.134 0.000 2.175 293 M HA -0.108 4.371 4.480 -0.000 0.000 0.264 293 M C 2.107 178.499 176.300 0.154 0.000 1.063 293 M CA 0.976 56.383 55.300 0.179 0.000 1.119 293 M CB -0.684 32.009 32.600 0.155 0.000 1.377 293 M HN 0.006 nan 8.290 nan 0.000 0.415 294 K N 0.348 120.811 120.400 0.105 0.000 2.057 294 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 294 K C 1.976 178.616 176.600 0.066 0.000 1.049 294 K CA 1.426 57.763 56.287 0.083 0.000 0.931 294 K CB -0.001 32.537 32.500 0.063 0.000 0.714 294 K HN 0.216 nan 8.250 nan 0.000 0.440 295 A N 1.279 124.133 122.820 0.056 0.000 1.908 295 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 295 A C 2.055 179.643 177.584 0.008 0.000 1.181 295 A CA 1.543 53.602 52.037 0.037 0.000 0.627 295 A CB -0.546 18.478 19.000 0.040 0.000 0.818 295 A HN 0.349 nan 8.150 nan 0.000 0.445 296 I N -0.446 120.106 120.570 -0.030 0.000 2.286 296 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 296 I C 1.772 177.787 176.117 -0.169 0.000 1.104 296 I CA 1.245 62.429 61.300 -0.194 0.000 1.397 296 I CB -0.474 37.256 38.000 -0.450 0.000 1.072 296 I HN 0.187 nan 8.210 nan 0.000 0.417 297 D N 1.155 121.560 120.400 0.008 0.000 2.182 297 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 297 D C 2.162 178.502 176.300 0.067 0.000 0.986 297 D CA 1.471 55.535 54.000 0.105 0.000 0.847 297 D CB -0.376 40.514 40.800 0.150 0.000 0.942 297 D HN 0.411 nan 8.370 nan 0.000 0.467 298 G N 0.000 108.829 108.800 0.047 0.000 2.598 298 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 298 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 298 G C 1.571 176.507 174.900 0.060 0.000 1.131 298 G CA -0.023 45.106 45.100 0.048 0.000 0.785 298 G HN 0.285 nan 8.290 nan 0.000 0.539 299 L N 0.085 121.353 121.223 0.074 0.000 2.478 299 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 299 L C 0.783 177.775 176.870 0.204 0.000 1.140 299 L CA -0.308 54.627 54.840 0.157 0.000 0.842 299 L CB -0.235 41.949 42.059 0.208 0.000 0.953 299 L HN 0.024 nan 8.230 nan 0.000 0.452 300 D N 1.844 122.333 120.400 0.149 0.000 2.531 300 D HA -0.082 4.557 4.640 -0.000 0.000 0.239 300 D C 0.998 177.358 176.300 0.100 0.000 1.144 300 D CA 0.497 54.590 54.000 0.155 0.000 0.869 300 D CB 0.558 41.426 40.800 0.115 0.000 1.160 300 D HN 0.254 nan 8.370 nan 0.000 0.484 301 R N 2.150 122.706 120.500 0.094 0.000 2.582 301 R HA 0.153 4.493 4.340 -0.000 0.000 0.453 301 R C 0.196 176.482 176.300 -0.023 0.000 0.969 301 R CA -0.633 55.460 56.100 -0.012 0.000 1.113 301 R CB -0.618 29.597 30.300 -0.142 0.000 1.507 301 R HN 0.274 nan 8.270 nan 0.000 0.587 302 N N 1.289 120.036 118.700 0.079 0.000 2.727 302 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 302 N C -1.061 174.274 175.510 -0.293 0.000 1.048 302 N CA 0.609 53.685 53.050 0.044 0.000 0.714 302 N CB -0.718 37.779 38.487 0.016 0.000 0.959 302 N HN 0.650 nan 8.380 nan 0.000 0.544 303 L N 2.197 123.227 121.223 -0.321 0.000 2.272 303 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 303 L C -0.101 176.335 176.870 -0.723 0.000 1.045 303 L CA -0.992 53.544 54.840 -0.505 0.000 0.842 303 L CB 0.163 42.021 42.059 -0.335 0.000 1.224 303 L HN 0.358 nan 8.230 nan 0.000 0.430 304 H N 2.020 120.534 119.070 -0.926 0.000 2.652 304 H HA 0.203 4.758 4.556 -0.000 0.000 0.298 304 H C -0.044 175.214 175.328 -0.117 0.000 1.076 304 H CA -0.673 54.991 56.048 -0.639 0.000 1.360 304 H CB 0.467 29.684 29.762 -0.910 0.000 1.421 304 H HN 0.434 nan 8.280 nan 0.000 0.464 305 Y N 2.044 122.496 120.300 0.252 0.000 2.165 305 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 305 Y C 0.509 176.517 175.900 0.180 0.000 1.155 305 Y CA 0.979 59.168 58.100 0.148 0.000 1.164 305 Y CB -0.314 38.202 38.460 0.093 0.000 0.978 305 Y HN 0.547 nan 8.280 nan 0.000 0.513 306 F N 1.549 121.866 119.950 0.612 0.000 2.487 306 F HA 0.135 4.662 4.527 -0.000 0.000 0.364 306 F C 0.378 176.679 175.800 0.835 0.000 1.126 306 F CA 0.227 58.635 58.000 0.680 0.000 1.135 306 F CB -0.080 39.239 39.000 0.532 0.000 1.127 306 F HN -0.031 nan 8.300 nan 0.000 0.559 307 N N 2.130 121.296 118.700 0.777 0.000 2.824 307 N HA 0.115 4.854 4.740 -0.000 0.000 0.224 307 N C -1.551 174.124 175.510 0.275 0.000 1.418 307 N CA -0.151 53.242 53.050 0.573 0.000 0.743 307 N CB 0.923 39.588 38.487 0.296 0.000 1.395 307 N HN 0.329 nan 8.380 nan 0.000 0.548 308 S N 0.768 116.491 115.700 0.039 0.000 2.548 308 S HA 0.365 4.834 4.470 -0.000 0.000 0.286 308 S C 0.428 174.812 174.600 -0.361 0.000 1.098 308 S CA -0.523 57.537 58.200 -0.232 0.000 0.930 308 S CB 0.965 63.966 63.200 -0.333 0.000 1.070 308 S HN 0.275 nan 8.310 nan 0.000 0.480 309 D N 2.215 122.499 120.400 -0.194 0.000 2.190 309 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 309 D C 2.100 178.287 176.300 -0.189 0.000 0.992 309 D CA 1.905 55.812 54.000 -0.155 0.000 0.854 309 D CB -0.376 40.376 40.800 -0.080 0.000 0.936 309 D HN 0.634 nan 8.370 nan 0.000 0.462 310 S N 0.159 115.710 115.700 -0.248 0.000 2.400 310 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 310 S C 1.641 176.212 174.600 -0.048 0.000 1.025 310 S CA 1.130 59.258 58.200 -0.120 0.000 0.993 310 S CB -0.588 62.606 63.200 -0.010 0.000 0.808 310 S HN 0.420 nan 8.310 nan 0.000 0.478 311 F N -0.571 119.425 119.950 0.076 0.000 2.767 311 F HA 0.787 5.314 4.527 -0.000 0.000 0.323 311 F C 2.003 177.649 175.800 -0.256 0.000 1.091 311 F CA -0.824 57.183 58.000 0.011 0.000 1.192 311 F CB -0.474 38.558 39.000 0.054 0.000 1.056 311 F HN 0.213 nan 8.300 nan 0.000 0.571 312 A N 0.475 123.104 122.820 -0.319 0.000 2.019 312 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 312 A C 2.055 179.376 177.584 -0.438 0.000 1.164 312 A CA 1.866 53.438 52.037 -0.774 0.000 0.644 312 A CB -0.968 17.787 19.000 -0.409 0.000 0.805 312 A HN 0.353 nan 8.150 nan 0.000 0.449 313 S N -0.810 114.790 115.700 -0.166 0.000 2.575 313 S HA 0.046 4.515 4.470 -0.000 0.000 0.215 313 S C 0.661 175.236 174.600 -0.042 0.000 0.966 313 S CA -0.499 57.658 58.200 -0.072 0.000 0.911 313 S CB -0.283 62.898 63.200 -0.031 0.000 0.780 313 S HN 0.686 nan 8.310 nan 0.000 0.514 314 H N 2.872 121.904 119.070 -0.063 0.000 2.964 314 H HA 0.071 4.626 4.556 -0.000 0.000 0.328 314 H C -1.929 173.316 175.328 -0.138 0.000 1.030 314 H CA -1.153 54.851 56.048 -0.073 0.000 1.445 314 H CB 1.102 30.878 29.762 0.022 0.000 1.449 314 H HN -0.026 nan 8.280 nan 0.000 0.581 315 P HA -0.109 nan 4.420 nan 0.000 0.217 315 P C 0.267 177.564 177.300 -0.006 0.000 1.148 315 P CA 1.561 64.514 63.100 -0.246 0.000 0.828 315 P CB 0.248 31.639 31.700 -0.516 0.000 0.783 316 N N -2.657 116.175 118.700 0.220 0.000 2.251 316 N HA 0.006 4.745 4.740 -0.000 0.000 0.217 316 N C -0.179 175.302 175.510 -0.048 0.000 1.124 316 N CA -0.496 52.566 53.050 0.021 0.000 0.843 316 N CB -0.146 38.304 38.487 -0.061 0.000 1.024 316 N HN 0.077 nan 8.380 nan 0.000 0.501 317 Y N 3.900 124.154 120.300 -0.077 0.000 2.802 317 Y HA -0.007 4.542 4.550 -0.001 0.000 0.333 317 Y C -1.373 174.397 175.900 -0.217 0.000 1.244 317 Y CA -1.827 56.187 58.100 -0.144 0.000 1.558 317 Y CB 0.771 39.227 38.460 -0.008 0.000 1.233 317 Y HN 0.183 nan 8.280 nan 0.000 0.547 318 P HA -0.097 nan 4.420 nan 0.000 0.225 318 P C -0.734 176.219 177.300 -0.579 0.000 1.156 318 P CA 1.061 63.777 63.100 -0.640 0.000 0.787 318 P CB 0.231 31.514 31.700 -0.695 0.000 0.802 319 Y N -0.086 119.699 120.300 -0.860 0.000 2.376 319 Y HA 0.446 4.996 4.550 -0.000 0.000 0.325 319 Y C 1.098 176.853 175.900 -0.241 0.000 1.199 319 Y CA -1.804 55.967 58.100 -0.548 0.000 1.206 319 Y CB 0.712 38.742 38.460 -0.716 0.000 1.229 319 Y HN -0.245 nan 8.280 nan 0.000 0.480 320 S N 2.478 118.255 115.700 0.130 0.000 2.461 320 S HA 0.406 4.876 4.470 -0.000 0.000 0.322 320 S C -0.898 173.807 174.600 0.176 0.000 1.063 320 S CA -0.719 57.562 58.200 0.135 0.000 1.120 320 S CB -0.310 62.938 63.200 0.080 0.000 0.968 320 S HN 0.578 nan 8.310 nan 0.000 0.467 321 D N 0.000 120.538 120.400 0.229 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 321 D CA 0.000 54.134 54.000 0.223 0.000 0.868 321 D CB 0.000 40.999 40.800 0.331 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683