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 2phd_1_B DATA FIRST_RESID 16 DATA SEQUENCE QPKDTPELRA LYKSFEEESI IPLWTQLGDL MPIHPKSKAV PHVWKWSTLL DATA SEQUENCE RLARKSGELV PVGRXXERRA LGLANPGLGG NAYISPTMWA GIQYLGPRET DATA SEQUENCE APEHRHSQNA FRFVVEGEGV WTVVNGDPVR MSRGDLLLTP GWCFHGHMND DATA SEQUENCE TDQPMAWIDG LDIPFSQQMD VGFFEFGSDX XXDYATPNFS RGERLWCHPG DATA SEQUENCE LRPLSGLQNT VASPIGAYRW EFTDRALTEQ LLLEDEGQPA TVAPGHAAIR DATA SEQUENCE YVNPTTGGDV MPTLRCEFHR LRAGTETATR NEVGSTVFQV FEGAGAVVMN DATA SEQUENCE GETTKLEKGD MFVVPSWVPW SLQAETQFDL FRFSDAPIME ALSFMRTKIE DATA SEQUENCE GQK 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.052 176.000 0.086 0.000 1.003 16 Q CA 0.000 55.845 55.803 0.071 0.000 1.022 16 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 17 P HA 0.784 nan 4.420 nan 0.000 0.286 17 P C 0.576 177.943 177.300 0.111 0.000 1.278 17 P CA 0.819 64.034 63.100 0.190 0.000 0.785 17 P CB -0.169 31.706 31.700 0.292 0.000 1.269 18 K N -1.043 119.424 120.400 0.112 0.000 2.180 18 K HA 0.508 4.847 4.320 0.032 0.000 0.251 18 K C 0.644 177.260 176.600 0.025 0.000 1.014 18 K CA 0.667 56.970 56.287 0.027 0.000 0.913 18 K CB -1.002 31.491 32.500 -0.012 0.000 1.008 18 K HN 1.184 nan 8.250 nan 0.000 0.490 19 D N 0.160 120.556 120.400 -0.007 0.000 2.487 19 D HA 0.401 5.060 4.640 0.032 0.000 0.243 19 D C 1.301 177.583 176.300 -0.030 0.000 1.154 19 D CA 0.403 54.394 54.000 -0.015 0.000 0.876 19 D CB -0.727 40.059 40.800 -0.024 0.000 1.161 19 D HN 1.006 nan 8.370 nan 0.000 0.478 20 T N 0.084 114.621 114.554 -0.029 0.000 3.438 20 T HA 0.378 4.748 4.350 0.032 0.000 0.263 20 T C 0.526 175.180 174.700 -0.076 0.000 1.199 20 T CA 0.976 63.043 62.100 -0.055 0.000 1.019 20 T CB -1.327 67.520 68.868 -0.034 0.000 0.942 20 T HN 0.756 nan 8.240 nan 0.000 0.562 21 P HA 0.215 nan 4.420 nan 0.000 0.304 21 P C 0.503 177.757 177.300 -0.078 0.000 1.487 21 P CA 0.794 63.856 63.100 -0.063 0.000 0.753 21 P CB -1.871 29.795 31.700 -0.056 0.000 1.663 22 E N -1.607 118.539 120.200 -0.090 0.000 2.053 22 E HA -0.210 4.160 4.350 0.032 0.000 0.198 22 E C 0.630 177.162 176.600 -0.113 0.000 1.351 22 E CA 1.205 57.544 56.400 -0.102 0.000 0.698 22 E CB -2.388 27.270 29.700 -0.069 0.000 1.066 22 E HN 0.514 nan 8.360 nan 0.000 0.327 23 L N -3.693 117.439 121.223 -0.151 0.000 2.551 23 L HA 0.214 4.573 4.340 0.032 0.000 0.228 23 L C 2.511 179.235 176.870 -0.244 0.000 1.153 23 L CA 1.530 56.274 54.840 -0.159 0.000 0.851 23 L CB -1.660 40.312 42.059 -0.144 0.000 0.959 23 L HN 0.299 nan 8.230 nan 0.000 0.451 24 R N 1.100 121.415 120.500 -0.308 0.000 2.332 24 R HA 0.004 4.364 4.340 0.032 0.000 0.239 24 R C 2.219 178.456 176.300 -0.106 0.000 1.160 24 R CA 1.588 57.515 56.100 -0.289 0.000 1.020 24 R CB -1.769 28.417 30.300 -0.190 0.000 0.859 24 R HN 0.712 nan 8.270 nan 0.000 0.478 25 A N 0.407 123.171 122.820 -0.094 0.000 1.898 25 A HA 0.075 4.414 4.320 0.032 0.000 0.216 25 A C 2.371 179.918 177.584 -0.062 0.000 1.181 25 A CA 1.204 53.208 52.037 -0.055 0.000 0.620 25 A CB -0.254 18.716 19.000 -0.051 0.000 0.819 25 A HN 0.487 nan 8.150 nan 0.000 0.442 26 L N -1.372 119.793 121.223 -0.095 0.000 2.042 26 L HA -0.209 4.150 4.340 0.032 0.000 0.210 26 L C 2.544 179.238 176.870 -0.293 0.000 1.076 26 L CA 1.864 56.580 54.840 -0.208 0.000 0.749 26 L CB -0.529 41.420 42.059 -0.183 0.000 0.893 26 L HN 0.495 nan 8.230 nan 0.000 0.432 27 Y N 0.600 120.695 120.300 -0.341 0.000 2.114 27 Y HA -0.257 4.313 4.550 0.032 0.000 0.284 27 Y C 2.942 178.795 175.900 -0.079 0.000 1.143 27 Y CA 1.570 59.557 58.100 -0.190 0.000 1.135 27 Y CB -1.430 37.009 38.460 -0.034 0.000 0.980 27 Y HN 0.163 nan 8.280 nan 0.000 0.499 28 K N 0.113 120.577 120.400 0.105 0.000 2.107 28 K HA -0.235 4.105 4.320 0.032 0.000 0.211 28 K C 2.450 179.076 176.600 0.044 0.000 1.049 28 K CA 2.174 58.496 56.287 0.058 0.000 0.927 28 K CB -1.460 31.057 32.500 0.028 0.000 0.714 28 K HN 0.395 nan 8.250 nan 0.000 0.452 29 S N -0.580 115.124 115.700 0.006 0.000 2.355 29 S HA 0.049 4.538 4.470 0.032 0.000 0.222 29 S C 1.840 176.521 174.600 0.135 0.000 1.031 29 S CA 0.977 59.194 58.200 0.028 0.000 0.993 29 S CB -0.362 62.825 63.200 -0.021 0.000 0.859 29 S HN 0.507 nan 8.310 nan 0.000 0.453 30 F N 1.844 121.803 119.950 0.013 0.000 2.069 30 F HA -0.100 4.447 4.527 0.033 0.000 0.298 30 F C 2.504 178.269 175.800 -0.058 0.000 1.113 30 F CA 1.254 59.222 58.000 -0.053 0.000 1.214 30 F CB -1.263 37.643 39.000 -0.157 0.000 0.978 30 F HN 0.317 nan 8.300 nan 0.000 0.474 31 E N 0.286 120.588 120.200 0.171 0.000 2.077 31 E HA -0.232 4.137 4.350 0.032 0.000 0.193 31 E C 1.954 178.588 176.600 0.057 0.000 0.989 31 E CA 1.728 58.175 56.400 0.079 0.000 0.800 31 E CB -0.228 29.512 29.700 0.067 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.452 32 E N 0.064 120.302 120.200 0.064 0.000 2.268 32 E HA -0.148 4.221 4.350 0.032 0.000 0.195 32 E C 0.314 176.938 176.600 0.039 0.000 0.995 32 E CA 1.239 57.665 56.400 0.043 0.000 0.836 32 E CB 0.149 29.872 29.700 0.039 0.000 0.763 32 E HN 0.448 nan 8.360 nan 0.000 0.491 33 E N -0.802 119.429 120.200 0.053 0.000 4.120 33 E HA 0.241 4.610 4.350 0.032 0.000 0.202 33 E C -0.515 176.098 176.600 0.022 0.000 1.067 33 E CA -0.270 56.151 56.400 0.036 0.000 1.424 33 E CB 0.838 30.560 29.700 0.037 0.000 1.164 33 E HN -0.124 nan 8.360 nan 0.000 0.439 34 S N 0.028 115.732 115.700 0.006 0.000 3.867 34 S HA -0.136 4.354 4.470 0.032 0.000 0.334 34 S C -0.111 174.441 174.600 -0.081 0.000 1.069 34 S CA 0.364 58.544 58.200 -0.033 0.000 0.977 34 S CB -1.531 61.651 63.200 -0.030 0.000 0.889 34 S HN 0.571 nan 8.310 nan 0.000 0.484 35 I N 1.440 121.943 120.570 -0.111 0.000 2.404 35 I HA 0.546 4.736 4.170 0.032 0.000 0.293 35 I C 0.147 176.031 176.117 -0.389 0.000 0.992 35 I CA -0.587 60.541 61.300 -0.286 0.000 1.149 35 I CB 1.562 39.317 38.000 -0.408 0.000 1.315 35 I HN 0.176 nan 8.210 nan 0.000 0.446 36 I N 7.488 127.804 120.570 -0.423 0.000 2.382 36 I HA 0.353 4.542 4.170 0.032 0.000 0.286 36 I C -2.173 173.570 176.117 -0.623 0.000 1.002 36 I CA -1.871 59.155 61.300 -0.457 0.000 1.135 36 I CB 1.613 39.441 38.000 -0.287 0.000 1.288 36 I HN 0.312 nan 8.210 nan 0.000 0.448 37 P HA 0.064 nan 4.420 nan 0.000 0.275 37 P C 0.490 177.364 177.300 -0.711 0.000 1.227 37 P CA -0.522 61.924 63.100 -1.089 0.000 0.781 37 P CB 1.601 32.068 31.700 -2.054 0.000 0.906 38 L N 3.381 124.361 121.223 -0.405 0.000 2.083 38 L HA -0.065 4.295 4.340 0.032 0.000 0.209 38 L C 2.082 178.895 176.870 -0.096 0.000 1.083 38 L CA 1.572 56.311 54.840 -0.169 0.000 0.752 38 L CB -1.478 40.566 42.059 -0.025 0.000 0.899 38 L HN 0.615 nan 8.230 nan 0.000 0.433 39 W N -0.237 121.046 121.300 -0.028 0.000 2.467 39 W HA 0.008 4.687 4.660 0.031 0.000 0.275 39 W C 1.759 178.292 176.519 0.023 0.000 1.239 39 W CA 1.090 58.440 57.345 0.009 0.000 1.266 39 W CB -1.879 27.603 29.460 0.036 0.000 1.112 39 W HN 0.278 nan 8.180 nan 0.000 0.576 40 T N -1.154 113.193 114.554 -0.346 0.000 3.366 40 T HA 0.138 4.507 4.350 0.032 0.000 0.249 40 T C 0.293 174.934 174.700 -0.099 0.000 1.028 40 T CA -0.294 61.739 62.100 -0.113 0.000 0.938 40 T CB -0.402 68.347 68.868 -0.198 0.000 1.046 40 T HN 0.015 nan 8.240 nan 0.000 0.587 41 Q N 1.125 120.882 119.800 -0.072 0.000 2.279 41 Q HA 0.561 4.920 4.340 0.032 0.000 0.256 41 Q C 0.521 176.497 176.000 -0.040 0.000 0.937 41 Q CA -0.897 54.857 55.803 -0.083 0.000 0.933 41 Q CB 0.815 29.500 28.738 -0.090 0.000 1.189 41 Q HN 0.465 nan 8.270 nan 0.000 0.417 42 L N 1.565 122.758 121.223 -0.050 0.000 5.889 42 L HA -0.323 4.037 4.340 0.032 0.000 0.060 42 L C 0.993 177.852 176.870 -0.019 0.000 1.571 42 L CA 2.408 57.227 54.840 -0.035 0.000 1.948 42 L CB -0.759 41.273 42.059 -0.044 0.000 2.395 42 L HN 0.858 nan 8.230 nan 0.000 0.905 43 G N -1.623 107.166 108.800 -0.018 0.000 2.485 43 G HA2 0.177 4.157 3.960 0.032 0.000 0.260 43 G HA3 0.177 4.157 3.960 0.032 0.000 0.260 43 G C -0.858 174.031 174.900 -0.017 0.000 1.459 43 G CA 0.110 45.202 45.100 -0.014 0.000 1.060 43 G HN 0.647 nan 8.290 nan 0.000 0.546 44 D N 0.022 120.410 120.400 -0.020 0.000 2.359 44 D HA 0.106 4.765 4.640 0.032 0.000 0.250 44 D C 1.252 177.533 176.300 -0.032 0.000 1.264 44 D CA -0.329 53.655 54.000 -0.026 0.000 0.911 44 D CB 1.070 41.849 40.800 -0.035 0.000 1.056 44 D HN 0.139 nan 8.370 nan 0.000 0.499 45 L N 3.616 124.820 121.223 -0.031 0.000 2.552 45 L HA 0.164 4.523 4.340 0.032 0.000 0.227 45 L C 0.408 177.255 176.870 -0.038 0.000 1.146 45 L CA 0.962 55.781 54.840 -0.035 0.000 0.858 45 L CB -0.030 42.006 42.059 -0.038 0.000 0.969 45 L HN 0.390 nan 8.230 nan 0.000 0.451 46 M N 1.245 120.823 119.600 -0.037 0.000 1.956 46 M HA 0.368 4.868 4.480 0.032 0.000 0.256 46 M C -2.423 173.846 176.300 -0.052 0.000 0.869 46 M CA -1.517 53.758 55.300 -0.042 0.000 0.886 46 M CB 1.246 33.828 32.600 -0.030 0.000 1.739 46 M HN -0.141 nan 8.290 nan 0.000 0.381 47 P HA 0.275 nan 4.420 nan 0.000 0.274 47 P C 0.765 177.995 177.300 -0.116 0.000 1.237 47 P CA -0.415 62.628 63.100 -0.094 0.000 0.793 47 P CB 1.187 32.830 31.700 -0.095 0.000 0.977 48 I N 0.564 121.038 120.570 -0.161 0.000 2.264 48 I HA -0.195 3.994 4.170 0.032 0.000 0.248 48 I C 1.020 177.056 176.117 -0.134 0.000 1.111 48 I CA 1.902 63.111 61.300 -0.151 0.000 1.382 48 I CB -0.499 37.407 38.000 -0.158 0.000 1.060 48 I HN 0.591 nan 8.210 nan 0.000 0.418 49 H N -3.526 115.501 119.070 -0.072 0.000 2.990 49 H HA 0.545 5.119 4.556 0.030 0.000 0.343 49 H C -2.796 172.460 175.328 -0.119 0.000 1.270 49 H CA -2.920 53.012 56.048 -0.192 0.000 1.118 49 H CB -0.418 29.212 29.762 -0.219 0.000 1.861 49 H HN -0.356 nan 8.280 nan 0.000 0.544 50 P HA 0.148 nan 4.420 nan 0.000 0.266 50 P C -0.969 176.507 177.300 0.294 0.000 1.195 50 P CA -0.066 63.110 63.100 0.126 0.000 0.768 50 P CB 0.406 32.166 31.700 0.100 0.000 0.838 51 K N 1.361 121.855 120.400 0.157 0.000 2.675 51 K HA 0.304 4.643 4.320 0.032 0.000 0.224 51 K C -0.425 176.236 176.600 0.102 0.000 1.003 51 K CA -0.386 55.991 56.287 0.149 0.000 1.034 51 K CB 1.299 33.849 32.500 0.082 0.000 1.218 51 K HN 0.278 nan 8.250 nan 0.000 0.507 52 S N 1.323 117.094 115.700 0.118 0.000 2.580 52 S HA 0.117 4.606 4.470 0.032 0.000 0.274 52 S C 1.051 175.697 174.600 0.076 0.000 1.329 52 S CA -0.185 58.071 58.200 0.093 0.000 1.036 52 S CB 0.742 64.007 63.200 0.108 0.000 0.919 52 S HN 0.493 nan 8.310 nan 0.000 0.515 53 K N 2.222 122.660 120.400 0.063 0.000 2.148 53 K HA 0.061 4.401 4.320 0.032 0.000 0.204 53 K C 0.940 177.575 176.600 0.058 0.000 1.050 53 K CA 0.933 57.251 56.287 0.051 0.000 0.942 53 K CB -0.247 32.278 32.500 0.041 0.000 0.724 53 K HN 0.678 nan 8.250 nan 0.000 0.446 54 A N 1.307 124.175 122.820 0.079 0.000 2.425 54 A HA 0.269 4.608 4.320 0.032 0.000 0.242 54 A C -0.296 177.340 177.584 0.087 0.000 1.077 54 A CA -0.150 51.941 52.037 0.090 0.000 0.781 54 A CB 0.685 19.756 19.000 0.117 0.000 1.020 54 A HN 0.020 nan 8.150 nan 0.000 0.494 55 V N 3.268 123.232 119.914 0.083 0.000 2.876 55 V HA 0.486 4.625 4.120 0.032 0.000 0.312 55 V C -2.401 173.759 176.094 0.110 0.000 1.085 55 V CA -1.978 60.368 62.300 0.077 0.000 0.945 55 V CB 2.391 34.237 31.823 0.037 0.000 1.017 55 V HN 0.812 nan 8.190 nan 0.000 0.428 56 P HA 0.234 nan 4.420 nan 0.000 0.264 56 P C -1.340 176.060 177.300 0.166 0.000 1.193 56 P CA 0.497 63.678 63.100 0.135 0.000 0.763 56 P CB 0.103 31.858 31.700 0.091 0.000 0.810 57 H N 0.625 119.716 119.070 0.036 0.000 3.038 57 H HA 0.540 5.115 4.556 0.032 0.000 0.362 57 H C -1.374 173.935 175.328 -0.031 0.000 1.167 57 H CA -0.836 55.136 56.048 -0.126 0.000 1.197 57 H CB 1.358 30.910 29.762 -0.350 0.000 1.840 57 H HN 0.180 nan 8.280 nan 0.000 0.540 58 V N 2.327 121.944 119.914 -0.494 0.000 2.815 58 V HA 0.619 4.758 4.120 0.032 0.000 0.314 58 V C -1.277 174.630 176.094 -0.311 0.000 1.064 58 V CA -0.588 61.641 62.300 -0.117 0.000 0.952 58 V CB 1.985 33.809 31.823 0.003 0.000 1.020 58 V HN 0.717 nan 8.190 nan 0.000 0.439 59 W N 2.821 124.151 121.300 0.049 0.000 2.538 59 W HA 0.519 5.197 4.660 0.031 0.000 0.322 59 W C -0.313 176.281 176.519 0.125 0.000 1.028 59 W CA -0.845 56.547 57.345 0.078 0.000 1.228 59 W CB 2.320 31.858 29.460 0.130 0.000 1.356 59 W HN 0.635 nan 8.180 nan 0.000 0.452 60 K N 2.514 123.071 120.400 0.261 0.000 2.350 60 K HA -0.058 4.281 4.320 0.032 0.000 0.279 60 K C 1.100 177.879 176.600 0.299 0.000 1.027 60 K CA -0.219 56.210 56.287 0.237 0.000 0.969 60 K CB 1.575 34.153 32.500 0.130 0.000 0.954 60 K HN 0.572 nan 8.250 nan 0.000 0.474 61 W N 3.384 124.763 121.300 0.131 0.000 2.381 61 W HA -0.258 4.422 4.660 0.032 0.000 0.301 61 W C 1.571 178.137 176.519 0.078 0.000 1.205 61 W CA 1.955 59.367 57.345 0.111 0.000 1.285 61 W CB -0.172 29.349 29.460 0.102 0.000 1.133 61 W HN 0.783 nan 8.180 nan 0.000 0.521 62 S N 0.674 116.403 115.700 0.048 0.000 2.378 62 S HA -0.319 4.171 4.470 0.032 0.000 0.229 62 S C 1.593 176.112 174.600 -0.135 0.000 1.052 62 S CA 2.505 60.665 58.200 -0.068 0.000 1.084 62 S CB -1.365 61.852 63.200 0.029 0.000 0.950 62 S HN 0.259 nan 8.310 nan 0.000 0.440 63 T N 2.807 117.331 114.554 -0.050 0.000 2.643 63 T HA 0.040 4.409 4.350 0.032 0.000 0.264 63 T C 1.764 176.400 174.700 -0.106 0.000 1.045 63 T CA 1.351 63.427 62.100 -0.040 0.000 1.155 63 T CB -0.570 68.329 68.868 0.052 0.000 0.863 63 T HN 0.130 nan 8.240 nan 0.000 0.420 64 L N 0.752 121.906 121.223 -0.115 0.000 1.990 64 L HA -0.046 4.314 4.340 0.032 0.000 0.213 64 L C 2.359 178.983 176.870 -0.410 0.000 1.072 64 L CA 1.474 56.194 54.840 -0.199 0.000 0.755 64 L CB -1.399 40.581 42.059 -0.131 0.000 0.889 64 L HN 0.229 nan 8.230 nan 0.000 0.432 65 L N -0.216 120.583 121.223 -0.707 0.000 2.046 65 L HA -0.192 4.167 4.340 0.032 0.000 0.208 65 L C 2.827 179.472 176.870 -0.374 0.000 1.077 65 L CA 1.807 56.241 54.840 -0.677 0.000 0.747 65 L CB -0.659 40.879 42.059 -0.867 0.000 0.896 65 L HN 0.342 nan 8.230 nan 0.000 0.432 66 R N -0.497 119.832 120.500 -0.286 0.000 2.083 66 R HA -0.180 4.180 4.340 0.032 0.000 0.237 66 R C 2.224 178.404 176.300 -0.199 0.000 1.137 66 R CA 2.167 58.150 56.100 -0.194 0.000 0.951 66 R CB -0.662 29.558 30.300 -0.132 0.000 0.851 66 R HN 0.459 nan 8.270 nan 0.000 0.434 67 L N 0.640 121.752 121.223 -0.184 0.000 2.083 67 L HA -0.102 4.258 4.340 0.032 0.000 0.209 67 L C 2.868 179.605 176.870 -0.223 0.000 1.083 67 L CA 1.209 55.953 54.840 -0.159 0.000 0.752 67 L CB -0.590 41.405 42.059 -0.106 0.000 0.899 67 L HN 0.418 nan 8.230 nan 0.000 0.433 68 A N 0.376 123.024 122.820 -0.287 0.000 1.845 68 A HA -0.231 4.108 4.320 0.032 0.000 0.215 68 A C 2.365 179.505 177.584 -0.740 0.000 1.195 68 A CA 1.677 53.477 52.037 -0.395 0.000 0.616 68 A CB -0.546 18.274 19.000 -0.299 0.000 0.832 68 A HN 0.298 nan 8.150 nan 0.000 0.443 69 R N -0.859 119.219 120.500 -0.703 0.000 2.105 69 R HA -0.163 4.196 4.340 0.032 0.000 0.239 69 R C 2.249 178.280 176.300 -0.448 0.000 1.135 69 R CA 1.653 57.327 56.100 -0.710 0.000 0.967 69 R CB -0.209 29.896 30.300 -0.325 0.000 0.861 69 R HN 0.362 nan 8.270 nan 0.000 0.442 70 K N 0.462 120.678 120.400 -0.306 0.000 2.002 70 K HA -0.035 4.304 4.320 0.032 0.000 0.209 70 K C 1.951 178.445 176.600 -0.176 0.000 1.048 70 K CA 1.804 57.977 56.287 -0.190 0.000 0.930 70 K CB -0.256 32.163 32.500 -0.136 0.000 0.714 70 K HN -0.014 nan 8.250 nan 0.000 0.438 71 S N -0.440 115.137 115.700 -0.205 0.000 2.440 71 S HA -0.097 4.393 4.470 0.032 0.000 0.238 71 S C 1.894 176.431 174.600 -0.104 0.000 1.010 71 S CA 1.160 59.280 58.200 -0.133 0.000 0.972 71 S CB -0.482 62.649 63.200 -0.115 0.000 0.774 71 S HN 0.582 nan 8.310 nan 0.000 0.501 72 G N 1.186 109.868 108.800 -0.196 0.000 2.430 72 G HA2 -0.081 3.898 3.960 0.032 0.000 0.216 72 G HA3 -0.081 3.898 3.960 0.032 0.000 0.216 72 G C 1.279 176.184 174.900 0.008 0.000 1.146 72 G CA 0.237 45.326 45.100 -0.018 0.000 0.793 72 G HN 0.502 nan 8.290 nan 0.000 0.537 73 E N -0.411 119.760 120.200 -0.048 0.000 2.072 73 E HA -0.001 4.368 4.350 0.032 0.000 0.190 73 E C 2.330 178.922 176.600 -0.012 0.000 0.982 73 E CA 0.378 56.765 56.400 -0.021 0.000 0.803 73 E CB 0.018 29.694 29.700 -0.040 0.000 0.755 73 E HN 0.198 nan 8.360 nan 0.000 0.453 74 L N 0.128 121.336 121.223 -0.026 0.000 2.130 74 L HA 0.077 4.436 4.340 0.032 0.000 0.200 74 L C 1.200 178.071 176.870 0.002 0.000 1.075 74 L CA 0.731 55.563 54.840 -0.014 0.000 0.768 74 L CB -0.500 41.545 42.059 -0.023 0.000 0.933 74 L HN 0.011 nan 8.230 nan 0.000 0.451 75 V N 3.899 123.815 119.914 0.004 0.000 2.339 75 V HA 0.362 4.501 4.120 0.032 0.000 0.261 75 V C -2.205 173.912 176.094 0.038 0.000 1.058 75 V CA -1.546 60.766 62.300 0.020 0.000 0.897 75 V CB 0.863 32.699 31.823 0.020 0.000 1.052 75 V HN 0.061 nan 8.190 nan 0.000 0.480 76 P HA 0.463 nan 4.420 nan 0.000 0.281 76 P C 0.677 178.010 177.300 0.055 0.000 1.264 76 P CA 0.711 63.838 63.100 0.045 0.000 0.824 76 P CB 1.641 33.361 31.700 0.035 0.000 1.092 77 V N -1.027 118.924 119.914 0.060 0.000 1.999 77 V HA -0.241 3.898 4.120 0.032 0.000 0.091 77 V C 1.060 177.200 176.094 0.077 0.000 0.455 77 V CA 2.652 64.990 62.300 0.064 0.000 1.384 77 V CB -2.589 29.264 31.823 0.051 0.000 1.636 77 V HN 1.070 nan 8.190 nan 0.000 0.895 78 G N -0.845 108.007 108.800 0.086 0.000 2.207 78 G HA2 0.049 4.029 3.960 0.032 0.000 0.216 78 G HA3 0.049 4.029 3.960 0.032 0.000 0.216 78 G C 0.100 175.063 174.900 0.105 0.000 1.053 78 G CA 0.833 45.997 45.100 0.106 0.000 0.764 78 G HN 2.501 nan 8.290 nan 0.000 0.495 83 R N 1.246 121.826 120.500 0.133 0.000 8.048 83 R HA 0.061 4.420 4.340 0.032 0.000 0.252 83 R C -1.476 174.896 176.300 0.119 0.000 0.817 83 R CA -0.005 56.183 56.100 0.147 0.000 1.982 83 R CB -0.710 29.692 30.300 0.172 0.000 1.148 83 R HN 0.286 nan 8.270 nan 0.000 0.960 84 R N 1.814 122.379 120.500 0.109 0.000 3.266 84 R HA 0.631 4.990 4.340 0.032 0.000 0.224 84 R C -0.152 176.184 176.300 0.061 0.000 1.525 84 R CA 0.688 56.837 56.100 0.083 0.000 1.364 84 R CB 0.343 30.699 30.300 0.093 0.000 1.276 84 R HN 1.166 nan 8.270 nan 0.000 0.660 85 A N 4.425 127.310 122.820 0.109 0.000 2.335 85 A HA 0.410 4.750 4.320 0.032 0.000 0.304 85 A C -0.683 177.004 177.584 0.171 0.000 1.118 85 A CA -0.715 51.417 52.037 0.158 0.000 0.757 85 A CB 1.026 20.220 19.000 0.323 0.000 1.188 85 A HN 0.572 nan 8.150 nan 0.000 0.460 86 L N 3.543 124.794 121.223 0.046 0.000 2.288 86 L HA 0.387 4.746 4.340 0.032 0.000 0.283 86 L C 1.036 177.793 176.870 -0.189 0.000 1.072 86 L CA -0.476 54.344 54.840 -0.033 0.000 0.862 86 L CB 0.818 42.834 42.059 -0.073 0.000 1.245 86 L HN 0.875 nan 8.230 nan 0.000 0.432 87 G N 3.625 112.298 108.800 -0.212 0.000 2.378 87 G HA2 0.355 4.335 3.960 0.032 0.000 0.255 87 G HA3 0.355 4.335 3.960 0.032 0.000 0.255 87 G C -0.315 174.261 174.900 -0.540 0.000 1.270 87 G CA -0.547 44.127 45.100 -0.710 0.000 0.876 87 G HN 0.309 nan 8.290 nan 0.000 0.521 88 L N 2.168 122.947 121.223 -0.740 0.000 2.315 88 L HA 0.446 4.805 4.340 0.032 0.000 0.283 88 L C 0.884 177.547 176.870 -0.345 0.000 1.089 88 L CA -0.006 54.377 54.840 -0.762 0.000 0.833 88 L CB 0.987 42.156 42.059 -1.483 0.000 1.170 88 L HN 0.603 nan 8.230 nan 0.000 0.442 89 A N 4.024 126.878 122.820 0.058 0.000 2.260 89 A HA 0.365 4.704 4.320 0.032 0.000 0.314 89 A C 0.163 177.927 177.584 0.300 0.000 1.257 89 A CA -0.646 51.473 52.037 0.136 0.000 0.871 89 A CB 0.186 19.241 19.000 0.091 0.000 1.166 89 A HN 0.676 nan 8.150 nan 0.000 0.522 90 N N 3.075 121.914 118.700 0.231 0.000 2.475 90 N HA 0.099 4.858 4.740 0.032 0.000 0.267 90 N C -1.747 173.769 175.510 0.011 0.000 1.169 90 N CA -1.321 51.835 53.050 0.177 0.000 0.947 90 N CB 1.225 39.818 38.487 0.178 0.000 1.061 90 N HN 0.229 nan 8.380 nan 0.000 0.466 91 P HA -0.083 nan 4.420 nan 0.000 0.218 91 P C 0.857 178.114 177.300 -0.071 0.000 1.146 91 P CA 1.111 64.120 63.100 -0.152 0.000 0.813 91 P CB 0.101 31.634 31.700 -0.279 0.000 0.778 92 G N -1.611 107.166 108.800 -0.038 0.000 3.042 92 G HA2 0.028 4.007 3.960 0.032 0.000 0.212 92 G HA3 0.028 4.007 3.960 0.032 0.000 0.212 92 G C 0.739 175.641 174.900 0.003 0.000 1.166 92 G CA -0.071 45.023 45.100 -0.009 0.000 0.767 92 G HN 0.243 nan 8.290 nan 0.000 0.546 93 L N 1.139 122.361 121.223 -0.001 0.000 3.034 93 L HA 0.303 4.662 4.340 0.032 0.000 0.245 93 L C 1.484 178.304 176.870 -0.084 0.000 1.295 93 L CA -0.252 54.576 54.840 -0.021 0.000 1.068 93 L CB 0.088 42.159 42.059 0.019 0.000 1.426 93 L HN 0.183 nan 8.230 nan 0.000 0.531 94 G N 0.555 109.319 108.800 -0.060 0.000 2.412 94 G HA2 -0.228 3.751 3.960 0.032 0.000 0.297 94 G HA3 -0.228 3.751 3.960 0.032 0.000 0.297 94 G C 1.042 175.891 174.900 -0.085 0.000 0.965 94 G CA 0.513 45.574 45.100 -0.066 0.000 1.134 94 G HN 0.796 nan 8.290 nan 0.000 0.511 95 G N -0.892 107.864 108.800 -0.074 0.000 2.179 95 G HA2 -0.361 3.618 3.960 0.032 0.000 0.257 95 G HA3 -0.361 3.618 3.960 0.032 0.000 0.257 95 G C 1.028 175.867 174.900 -0.103 0.000 1.010 95 G CA 0.817 45.879 45.100 -0.063 0.000 0.736 95 G HN 0.732 nan 8.290 nan 0.000 0.513 96 N N 0.404 118.986 118.700 -0.197 0.000 2.354 96 N HA 0.199 4.959 4.740 0.032 0.000 0.179 96 N C 1.822 177.223 175.510 -0.182 0.000 1.021 96 N CA 1.585 54.417 53.050 -0.363 0.000 0.887 96 N CB -0.130 37.803 38.487 -0.924 0.000 0.974 96 N HN 1.645 nan 8.380 nan 0.000 0.437 97 A N -0.401 122.407 122.820 -0.020 0.000 3.194 97 A HA -0.189 4.150 4.320 0.032 0.000 0.235 97 A C -0.932 176.854 177.584 0.336 0.000 1.339 97 A CA 0.273 52.393 52.037 0.139 0.000 0.930 97 A CB -2.448 16.695 19.000 0.239 0.000 1.101 97 A HN 0.276 nan 8.150 nan 0.000 0.713 98 Y N -0.959 119.374 120.300 0.056 0.000 2.331 98 Y HA 0.556 5.125 4.550 0.032 0.000 0.338 98 Y C 1.265 177.177 175.900 0.019 0.000 0.992 98 Y CA -1.031 57.108 58.100 0.065 0.000 1.121 98 Y CB 0.984 39.499 38.460 0.093 0.000 1.184 98 Y HN 0.346 nan 8.280 nan 0.000 0.469 99 I N 1.603 122.234 120.570 0.103 0.000 2.676 99 I HA -0.081 4.108 4.170 0.032 0.000 0.259 99 I C 0.278 176.485 176.117 0.150 0.000 1.194 99 I CA 0.877 62.223 61.300 0.078 0.000 1.473 99 I CB 0.208 38.157 38.000 -0.085 0.000 1.096 99 I HN 0.577 nan 8.210 nan 0.000 0.443 100 S N -1.766 114.022 115.700 0.147 0.000 2.588 100 S HA 0.437 4.927 4.470 0.032 0.000 0.269 100 S C -2.374 172.314 174.600 0.146 0.000 1.157 100 S CA -1.013 57.266 58.200 0.132 0.000 0.824 100 S CB 1.352 64.594 63.200 0.069 0.000 1.126 100 S HN -0.232 nan 8.310 nan 0.000 0.464 101 P HA 0.002 nan 4.420 nan 0.000 0.225 101 P C 1.291 178.619 177.300 0.048 0.000 1.148 101 P CA 1.740 64.933 63.100 0.156 0.000 0.779 101 P CB -0.223 31.561 31.700 0.140 0.000 0.780 102 T N -6.340 108.252 114.554 0.063 0.000 3.000 102 T HA 0.301 4.670 4.350 0.032 0.000 0.248 102 T C 0.653 175.394 174.700 0.067 0.000 1.034 102 T CA 0.105 62.266 62.100 0.101 0.000 1.060 102 T CB -0.146 68.790 68.868 0.113 0.000 0.983 102 T HN -0.103 nan 8.240 nan 0.000 0.482 103 M N 0.389 120.026 119.600 0.063 0.000 2.535 103 M HA 0.554 5.054 4.480 0.032 0.000 0.314 103 M C -1.818 174.585 176.300 0.171 0.000 1.153 103 M CA -0.896 54.488 55.300 0.139 0.000 0.924 103 M CB 2.845 35.563 32.600 0.198 0.000 1.710 103 M HN 0.310 nan 8.290 nan 0.000 0.451 104 W N 2.036 123.349 121.300 0.021 0.000 2.429 104 W HA 0.752 5.431 4.660 0.032 0.000 0.314 104 W C -1.395 175.145 176.519 0.036 0.000 1.062 104 W CA -0.321 57.035 57.345 0.019 0.000 1.211 104 W CB 1.191 30.643 29.460 -0.014 0.000 1.305 104 W HN 0.662 nan 8.180 nan 0.000 0.476 105 A N 4.504 127.146 122.820 -0.296 0.000 2.343 105 A HA 0.871 5.210 4.320 0.032 0.000 0.308 105 A C -0.610 176.498 177.584 -0.794 0.000 1.092 105 A CA -0.479 51.409 52.037 -0.248 0.000 0.751 105 A CB 1.014 20.052 19.000 0.064 0.000 1.203 105 A HN 0.919 nan 8.150 nan 0.000 0.452 106 G N 0.994 109.437 108.800 -0.594 0.000 2.659 106 G HA2 0.556 4.535 3.960 0.032 0.000 0.296 106 G HA3 0.556 4.535 3.960 0.032 0.000 0.296 106 G C -1.175 173.647 174.900 -0.131 0.000 1.369 106 G CA -0.534 44.213 45.100 -0.587 0.000 0.937 106 G HN 0.441 nan 8.290 nan 0.000 0.485 107 I N 1.002 121.505 120.570 -0.111 0.000 2.325 107 I HA 0.304 4.493 4.170 0.032 0.000 0.291 107 I C 0.321 176.376 176.117 -0.104 0.000 1.019 107 I CA -0.712 60.563 61.300 -0.042 0.000 1.302 107 I CB 1.127 39.118 38.000 -0.014 0.000 1.401 107 I HN 0.589 nan 8.210 nan 0.000 0.485 108 Q N 6.300 125.918 119.800 -0.303 0.000 2.307 108 Q HA 0.290 4.649 4.340 0.032 0.000 0.262 108 Q C -1.795 173.876 176.000 -0.547 0.000 0.961 108 Q CA -0.558 54.950 55.803 -0.492 0.000 0.882 108 Q CB 1.404 29.607 28.738 -0.892 0.000 1.264 108 Q HN 0.531 nan 8.270 nan 0.000 0.446 109 Y N 4.807 124.866 120.300 -0.403 0.000 2.356 109 Y HA 0.421 4.990 4.550 0.032 0.000 0.334 109 Y C -1.749 174.017 175.900 -0.223 0.000 0.958 109 Y CA -1.136 56.796 58.100 -0.280 0.000 1.196 109 Y CB 1.012 39.379 38.460 -0.156 0.000 1.137 109 Y HN 0.680 nan 8.280 nan 0.000 0.485 110 L N 6.828 127.769 121.223 -0.471 0.000 2.257 110 L HA 0.673 5.032 4.340 0.032 0.000 0.290 110 L C 0.406 177.078 176.870 -0.331 0.000 1.044 110 L CA -0.000 54.698 54.840 -0.236 0.000 0.810 110 L CB 0.720 42.753 42.059 -0.043 0.000 1.193 110 L HN 0.772 nan 8.230 nan 0.000 0.425 111 G N 5.062 113.789 108.800 -0.121 0.000 2.599 111 G HA2 0.376 4.355 3.960 0.032 0.000 0.264 111 G HA3 0.376 4.355 3.960 0.032 0.000 0.264 111 G C -2.583 172.309 174.900 -0.013 0.000 1.200 111 G CA -1.167 43.901 45.100 -0.052 0.000 0.896 111 G HN 0.587 nan 8.290 nan 0.000 0.536 112 P HA -0.040 nan 4.420 nan 0.000 0.260 112 P C 0.184 177.519 177.300 0.058 0.000 1.172 112 P CA 0.385 63.506 63.100 0.034 0.000 0.760 112 P CB 0.345 32.070 31.700 0.041 0.000 0.773 113 R N -0.327 120.215 120.500 0.070 0.000 3.946 113 R HA -0.195 4.164 4.340 0.032 0.000 0.329 113 R C -0.041 176.320 176.300 0.102 0.000 1.209 113 R CA 0.921 57.073 56.100 0.087 0.000 0.909 113 R CB -2.104 28.240 30.300 0.073 0.000 1.355 113 R HN 0.619 nan 8.270 nan 0.000 0.539 114 E N 1.288 121.554 120.200 0.109 0.000 2.349 114 E HA 0.291 4.660 4.350 0.032 0.000 0.265 114 E C 0.764 177.465 176.600 0.169 0.000 1.064 114 E CA 0.338 56.815 56.400 0.128 0.000 0.886 114 E CB 1.195 30.970 29.700 0.125 0.000 1.036 114 E HN 0.274 nan 8.360 nan 0.000 0.413 115 T N -1.996 112.645 114.554 0.145 0.000 2.883 115 T HA 0.724 5.094 4.350 0.032 0.000 0.296 115 T C -1.230 173.484 174.700 0.024 0.000 1.117 115 T CA -0.879 61.286 62.100 0.109 0.000 1.006 115 T CB 1.816 70.720 68.868 0.059 0.000 1.191 115 T HN 0.464 nan 8.240 nan 0.000 0.508 116 A N 2.742 125.454 122.820 -0.180 0.000 2.374 116 A HA 0.838 5.178 4.320 0.032 0.000 0.305 116 A C -2.808 174.629 177.584 -0.245 0.000 1.053 116 A CA -1.805 50.077 52.037 -0.259 0.000 0.726 116 A CB 0.971 19.635 19.000 -0.559 0.000 1.229 116 A HN 0.773 nan 8.150 nan 0.000 0.431 117 P HA 0.156 nan 4.420 nan 0.000 0.272 117 P C -0.500 176.718 177.300 -0.138 0.000 1.240 117 P CA -0.047 63.011 63.100 -0.070 0.000 0.791 117 P CB 0.570 32.289 31.700 0.031 0.000 0.978 118 E N 0.610 120.749 120.200 -0.101 0.000 2.316 118 E HA 0.100 4.469 4.350 0.032 0.000 0.275 118 E C 0.492 177.066 176.600 -0.042 0.000 1.029 118 E CA -0.078 56.240 56.400 -0.137 0.000 0.871 118 E CB 0.224 29.888 29.700 -0.059 0.000 1.022 118 E HN 0.584 nan 8.360 nan 0.000 0.418 119 H N 1.711 120.613 119.070 -0.280 0.000 2.995 119 H HA 0.688 5.264 4.556 0.032 0.000 0.305 119 H C -0.401 174.419 175.328 -0.847 0.000 1.510 119 H CA -1.286 54.471 56.048 -0.486 0.000 1.376 119 H CB 1.925 31.348 29.762 -0.563 0.000 1.918 119 H HN 0.419 nan 8.280 nan 0.000 0.709 120 R N 0.890 120.859 120.500 -0.884 0.000 2.579 120 R HA 0.243 4.602 4.340 0.032 0.000 0.260 120 R C -2.330 173.410 176.300 -0.933 0.000 1.103 120 R CA -0.556 54.874 56.100 -1.116 0.000 0.942 120 R CB 1.870 31.026 30.300 -1.907 0.000 1.251 120 R HN 1.056 nan 8.270 nan 0.000 0.450 121 H N -0.048 118.844 119.070 -0.297 0.000 3.046 121 H HA 0.277 4.852 4.556 0.032 0.000 0.361 121 H C 0.128 175.650 175.328 0.324 0.000 1.235 121 H CA -0.362 55.714 56.048 0.048 0.000 1.146 121 H CB 1.485 31.207 29.762 -0.068 0.000 1.859 121 H HN 0.568 nan 8.280 nan 0.000 0.548 122 S N 0.406 116.426 115.700 0.533 0.000 2.447 122 S HA -0.111 4.379 4.470 0.032 0.000 0.233 122 S C 0.507 175.272 174.600 0.276 0.000 1.006 122 S CA 0.420 58.822 58.200 0.336 0.000 0.957 122 S CB -0.417 62.932 63.200 0.248 0.000 0.773 122 S HN 0.642 nan 8.310 nan 0.000 0.507 123 Q N 2.876 122.861 119.800 0.308 0.000 2.311 123 Q HA 0.311 4.670 4.340 0.032 0.000 0.272 123 Q C -0.196 175.952 176.000 0.248 0.000 1.012 123 Q CA 0.168 56.101 55.803 0.217 0.000 0.891 123 Q CB 0.236 29.017 28.738 0.072 0.000 1.201 123 Q HN 0.400 nan 8.270 nan 0.000 0.391 124 N N 0.954 119.747 118.700 0.155 0.000 2.530 124 N HA 0.566 5.326 4.740 0.032 0.000 0.277 124 N C -1.033 174.536 175.510 0.097 0.000 1.168 124 N CA -0.085 53.037 53.050 0.120 0.000 0.979 124 N CB 1.331 39.873 38.487 0.091 0.000 1.141 124 N HN 0.602 nan 8.380 nan 0.000 0.459 125 A N 1.185 124.045 122.820 0.067 0.000 2.549 125 A HA 0.703 5.042 4.320 0.032 0.000 0.297 125 A C -1.210 176.394 177.584 0.034 0.000 1.061 125 A CA -0.799 51.236 52.037 -0.002 0.000 0.690 125 A CB 0.997 19.989 19.000 -0.012 0.000 1.287 125 A HN 0.621 nan 8.150 nan 0.000 0.402 126 F N -0.402 119.526 119.950 -0.037 0.000 2.611 126 F HA 0.908 5.454 4.527 0.032 0.000 0.324 126 F C -0.283 175.490 175.800 -0.046 0.000 1.061 126 F CA -1.094 56.862 58.000 -0.073 0.000 0.954 126 F CB 1.718 40.657 39.000 -0.101 0.000 1.301 126 F HN 0.479 nan 8.300 nan 0.000 0.482 127 R N 1.970 122.589 120.500 0.199 0.000 2.435 127 R HA 0.374 4.734 4.340 0.032 0.000 0.308 127 R C -2.100 174.300 176.300 0.168 0.000 0.975 127 R CA -0.629 55.518 56.100 0.078 0.000 0.867 127 R CB 1.911 31.994 30.300 -0.362 0.000 1.171 127 R HN 0.696 nan 8.270 nan 0.000 0.470 128 F N 4.407 124.415 119.950 0.098 0.000 2.361 128 F HA 0.292 4.839 4.527 0.034 0.000 0.364 128 F C -0.258 175.533 175.800 -0.015 0.000 1.120 128 F CA -0.907 56.997 58.000 -0.160 0.000 1.102 128 F CB 0.944 39.606 39.000 -0.564 0.000 1.183 128 F HN 0.118 nan 8.300 nan 0.000 0.476 129 V N 7.757 127.332 119.914 -0.565 0.000 2.555 129 V HA 0.080 4.220 4.120 0.032 0.000 0.286 129 V C 0.632 176.421 176.094 -0.507 0.000 1.044 129 V CA 0.066 62.158 62.300 -0.347 0.000 1.026 129 V CB 0.955 32.608 31.823 -0.283 0.000 0.981 129 V HN 0.792 nan 8.190 nan 0.000 0.480 130 V N 3.046 122.840 119.914 -0.199 0.000 2.743 130 V HA 0.267 4.406 4.120 0.032 0.000 0.237 130 V C 0.489 176.501 176.094 -0.137 0.000 1.113 130 V CA 0.395 62.570 62.300 -0.209 0.000 1.141 130 V CB 0.190 31.900 31.823 -0.187 0.000 0.873 130 V HN 0.818 nan 8.190 nan 0.000 0.486 131 E N -1.040 119.160 120.200 0.001 0.000 2.275 131 E HA 0.605 4.974 4.350 0.032 0.000 0.270 131 E C -0.232 176.375 176.600 0.011 0.000 0.882 131 E CA 0.592 57.000 56.400 0.013 0.000 0.758 131 E CB 1.949 31.720 29.700 0.118 0.000 1.195 131 E HN 0.547 nan 8.360 nan 0.000 0.419 132 G N 2.251 111.036 108.800 -0.026 0.000 2.353 132 G HA2 0.308 4.288 3.960 0.032 0.000 0.424 132 G HA3 0.308 4.288 3.960 0.032 0.000 0.424 132 G C -1.340 173.520 174.900 -0.067 0.000 1.320 132 G CA -0.211 44.871 45.100 -0.030 0.000 0.995 132 G HN 0.655 nan 8.290 nan 0.000 0.580 133 E N -1.766 118.393 120.200 -0.068 0.000 2.415 133 E HA 0.531 4.900 4.350 0.032 0.000 0.271 133 E C 0.629 177.173 176.600 -0.094 0.000 1.094 133 E CA -0.155 56.172 56.400 -0.122 0.000 0.881 133 E CB 0.953 30.582 29.700 -0.119 0.000 1.581 133 E HN 2.627 nan 8.360 nan 0.000 0.460 134 G N -0.284 108.415 108.800 -0.167 0.000 2.246 134 G HA2 -0.175 3.805 3.960 0.032 0.000 0.273 134 G HA3 -0.175 3.805 3.960 0.032 0.000 0.273 134 G C -0.372 174.630 174.900 0.170 0.000 1.055 134 G CA 0.467 45.598 45.100 0.052 0.000 0.851 134 G HN 0.500 nan 8.290 nan 0.000 0.500 135 V N 0.521 120.344 119.914 -0.151 0.000 2.540 135 V HA 0.667 4.806 4.120 0.032 0.000 0.302 135 V C -0.008 175.984 176.094 -0.170 0.000 1.035 135 V CA -1.061 61.245 62.300 0.010 0.000 0.873 135 V CB 1.755 33.526 31.823 -0.087 0.000 0.992 135 V HN 0.320 nan 8.190 nan 0.000 0.428 136 W N 2.131 123.378 121.300 -0.087 0.000 2.529 136 W HA 0.468 5.148 4.660 0.033 0.000 0.321 136 W C -0.239 176.231 176.519 -0.082 0.000 1.047 136 W CA -0.491 56.798 57.345 -0.093 0.000 1.216 136 W CB 2.430 31.850 29.460 -0.067 0.000 1.357 136 W HN 0.378 nan 8.180 nan 0.000 0.489 137 T N 2.809 117.378 114.554 0.024 0.000 2.767 137 T HA 0.290 4.659 4.350 0.032 0.000 0.284 137 T C -0.167 174.572 174.700 0.065 0.000 0.973 137 T CA -0.380 61.741 62.100 0.035 0.000 0.996 137 T CB 1.414 70.223 68.868 -0.099 0.000 0.927 137 T HN 0.025 nan 8.240 nan 0.000 0.456 138 V N 5.042 124.993 119.914 0.061 0.000 2.364 138 V HA 0.330 4.469 4.120 0.032 0.000 0.272 138 V C 0.010 176.131 176.094 0.046 0.000 1.036 138 V CA -0.615 61.712 62.300 0.046 0.000 0.880 138 V CB 1.199 33.017 31.823 -0.008 0.000 0.991 138 V HN 0.669 nan 8.190 nan 0.000 0.460 139 V N 4.640 124.583 119.914 0.049 0.000 2.357 139 V HA 0.367 4.506 4.120 0.032 0.000 0.284 139 V C 0.623 176.749 176.094 0.054 0.000 1.018 139 V CA -0.823 61.508 62.300 0.052 0.000 0.841 139 V CB 0.705 32.543 31.823 0.024 0.000 0.991 139 V HN 1.043 nan 8.190 nan 0.000 0.437 140 N N 4.127 122.872 118.700 0.075 0.000 2.699 140 N HA -0.257 4.503 4.740 0.032 0.000 0.256 140 N C 1.213 176.745 175.510 0.036 0.000 0.993 140 N CA 0.512 53.607 53.050 0.075 0.000 0.759 140 N CB -0.682 37.849 38.487 0.072 0.000 0.906 140 N HN 1.363 nan 8.380 nan 0.000 0.541 141 G N -0.274 108.535 108.800 0.015 0.000 2.234 141 G HA2 -0.334 3.645 3.960 0.032 0.000 0.260 141 G HA3 -0.334 3.645 3.960 0.032 0.000 0.260 141 G C -0.210 174.705 174.900 0.025 0.000 0.987 141 G CA 0.463 45.564 45.100 0.002 0.000 0.625 141 G HN 0.620 nan 8.290 nan 0.000 0.532 142 D N 1.787 122.213 120.400 0.043 0.000 2.373 142 D HA 0.551 5.210 4.640 0.032 0.000 0.227 142 D C -2.475 173.874 176.300 0.083 0.000 1.091 142 D CA -2.172 51.866 54.000 0.063 0.000 0.840 142 D CB 1.394 42.236 40.800 0.070 0.000 1.060 142 D HN 0.126 nan 8.370 nan 0.000 0.502 143 P HA 0.104 nan 4.420 nan 0.000 0.276 143 P C -0.773 176.701 177.300 0.291 0.000 1.253 143 P CA -0.398 62.822 63.100 0.200 0.000 0.766 143 P CB 0.956 32.749 31.700 0.154 0.000 0.845 144 V N 4.996 125.038 119.914 0.214 0.000 2.313 144 V HA 0.335 4.474 4.120 0.032 0.000 0.278 144 V C 0.837 176.772 176.094 -0.266 0.000 1.017 144 V CA -0.824 61.493 62.300 0.029 0.000 0.823 144 V CB 0.860 32.668 31.823 -0.026 0.000 1.010 144 V HN 0.489 nan 8.190 nan 0.000 0.443 145 R N 4.598 124.753 120.500 -0.575 0.000 2.784 145 R HA 0.447 4.806 4.340 0.032 0.000 0.266 145 R C -0.598 175.252 176.300 -0.751 0.000 1.044 145 R CA 0.047 55.365 56.100 -1.304 0.000 1.151 145 R CB 0.495 30.102 30.300 -1.154 0.000 1.037 145 R HN 0.680 nan 8.270 nan 0.000 0.478 146 M N 1.642 120.776 119.600 -0.776 0.000 2.326 146 M HA 0.308 4.807 4.480 0.032 0.000 0.306 146 M C -1.018 175.048 176.300 -0.390 0.000 1.054 146 M CA -0.430 54.574 55.300 -0.492 0.000 0.922 146 M CB 2.586 34.897 32.600 -0.482 0.000 1.632 146 M HN 0.518 nan 8.290 nan 0.000 0.436 147 S N 0.745 116.275 115.700 -0.283 0.000 2.564 147 S HA 0.517 5.006 4.470 0.032 0.000 0.274 147 S C -0.966 173.523 174.600 -0.185 0.000 1.124 147 S CA -0.878 57.199 58.200 -0.204 0.000 0.869 147 S CB 2.429 65.536 63.200 -0.155 0.000 1.105 147 S HN 0.754 nan 8.310 nan 0.000 0.472 148 R N 0.753 121.159 120.500 -0.158 0.000 2.485 148 R HA 0.261 4.620 4.340 0.032 0.000 0.304 148 R C 1.163 177.352 176.300 -0.185 0.000 0.934 148 R CA 1.830 57.822 56.100 -0.179 0.000 1.102 148 R CB -0.679 29.526 30.300 -0.158 0.000 0.906 148 R HN 1.020 nan 8.270 nan 0.000 0.407 149 G N 2.779 111.395 108.800 -0.307 0.000 2.213 149 G HA2 -0.236 3.743 3.960 0.032 0.000 0.236 149 G HA3 -0.236 3.743 3.960 0.032 0.000 0.236 149 G C -0.472 174.383 174.900 -0.075 0.000 0.991 149 G CA 0.159 45.053 45.100 -0.342 0.000 0.629 149 G HN 0.684 nan 8.290 nan 0.000 0.517 150 D N 0.152 120.473 120.400 -0.132 0.000 2.341 150 D HA 0.532 5.191 4.640 0.032 0.000 0.245 150 D C 0.228 176.526 176.300 -0.004 0.000 1.106 150 D CA -0.102 53.896 54.000 -0.004 0.000 0.905 150 D CB 1.742 42.497 40.800 -0.075 0.000 1.202 150 D HN 0.332 nan 8.370 nan 0.000 0.426 151 L N 2.724 124.007 121.223 0.100 0.000 2.305 151 L HA 0.358 4.717 4.340 0.032 0.000 0.284 151 L C -1.536 175.356 176.870 0.037 0.000 1.013 151 L CA -0.451 54.394 54.840 0.007 0.000 0.819 151 L CB 0.921 42.778 42.059 -0.337 0.000 1.227 151 L HN 0.172 nan 8.230 nan 0.000 0.417 152 L N 6.173 127.393 121.223 -0.004 0.000 2.317 152 L HA 0.493 4.853 4.340 0.032 0.000 0.281 152 L C -0.538 176.358 176.870 0.043 0.000 1.024 152 L CA -0.526 54.307 54.840 -0.012 0.000 0.810 152 L CB 1.764 43.738 42.059 -0.141 0.000 1.240 152 L HN 0.632 nan 8.230 nan 0.000 0.427 153 L N 2.637 123.892 121.223 0.053 0.000 2.309 153 L HA 0.468 4.828 4.340 0.032 0.000 0.282 153 L C 0.322 177.176 176.870 -0.027 0.000 1.036 153 L CA -0.473 54.397 54.840 0.050 0.000 0.806 153 L CB 1.744 43.854 42.059 0.085 0.000 1.220 153 L HN 0.632 nan 8.230 nan 0.000 0.429 154 T N -0.085 114.427 114.554 -0.070 0.000 3.327 154 T HA 0.416 4.785 4.350 0.032 0.000 0.373 154 T C -2.544 172.089 174.700 -0.113 0.000 1.589 154 T CA -2.059 59.939 62.100 -0.170 0.000 1.497 154 T CB 0.639 69.233 68.868 -0.456 0.000 1.032 154 T HN 0.160 nan 8.240 nan 0.000 0.640 155 P HA 0.233 nan 4.420 nan 0.000 0.267 155 P C 1.053 178.361 177.300 0.014 0.000 1.200 155 P CA 0.216 63.319 63.100 0.004 0.000 0.772 155 P CB 0.247 31.952 31.700 0.008 0.000 0.855 156 G N 2.651 111.494 108.800 0.071 0.000 2.163 156 G HA2 -0.169 3.810 3.960 0.032 0.000 0.239 156 G HA3 -0.169 3.810 3.960 0.032 0.000 0.239 156 G C 0.369 175.388 174.900 0.198 0.000 1.148 156 G CA -0.101 45.083 45.100 0.139 0.000 0.880 156 G HN 0.816 nan 8.290 nan 0.000 0.466 157 W N 0.474 121.686 121.300 -0.147 0.000 2.560 157 W HA -0.275 4.404 4.660 0.032 0.000 0.279 157 W C 0.031 176.401 176.519 -0.250 0.000 1.090 157 W CA -0.157 57.058 57.345 -0.216 0.000 0.535 157 W CB -1.417 27.950 29.460 -0.155 0.000 2.121 157 W HN 0.621 nan 8.180 nan 0.000 1.314 158 C N 1.789 120.961 119.300 -0.213 0.000 2.369 158 C HA 0.408 4.887 4.460 0.032 0.000 0.358 158 C C 0.784 175.607 174.990 -0.279 0.000 1.274 158 C CA -0.361 58.535 59.018 -0.204 0.000 1.935 158 C CB -0.491 27.208 27.740 -0.068 0.000 2.431 158 C HN 0.078 nan 8.230 nan 0.000 0.545 159 F N 4.883 124.701 119.950 -0.220 0.000 2.572 159 F HA 0.226 4.772 4.527 0.033 0.000 0.370 159 F C 1.376 177.120 175.800 -0.093 0.000 1.103 159 F CA 0.982 58.844 58.000 -0.229 0.000 1.286 159 F CB 0.386 39.248 39.000 -0.229 0.000 1.105 159 F HN 0.649 nan 8.300 nan 0.000 0.583 160 H N 0.945 119.950 119.070 -0.110 0.000 2.974 160 H HA 0.795 5.371 4.556 0.033 0.000 0.366 160 H C -0.707 174.489 175.328 -0.220 0.000 1.155 160 H CA -1.169 54.795 56.048 -0.139 0.000 1.186 160 H CB 1.269 30.942 29.762 -0.148 0.000 1.799 160 H HN 0.741 nan 8.280 nan 0.000 0.541 161 G N 1.081 109.805 108.800 -0.126 0.000 2.721 161 G HA2 0.579 4.559 3.960 0.032 0.000 0.296 161 G HA3 0.579 4.559 3.960 0.032 0.000 0.296 161 G C -1.886 172.939 174.900 -0.125 0.000 1.383 161 G CA -0.724 44.218 45.100 -0.263 0.000 0.788 161 G HN 1.106 nan 8.290 nan 0.000 0.500 162 H N -2.232 116.805 119.070 -0.055 0.000 3.014 162 H HA 0.763 5.338 4.556 0.032 0.000 0.337 162 H C -0.638 174.665 175.328 -0.041 0.000 1.320 162 H CA -1.222 54.805 56.048 -0.036 0.000 1.128 162 H CB 1.578 31.339 29.762 -0.001 0.000 1.862 162 H HN 0.798 nan 8.280 nan 0.000 0.536 163 M N 1.733 121.451 119.600 0.197 0.000 2.446 163 M HA 0.514 5.013 4.480 0.032 0.000 0.294 163 M C -1.668 174.761 176.300 0.215 0.000 1.158 163 M CA -0.658 54.728 55.300 0.145 0.000 0.899 163 M CB 2.512 35.089 32.600 -0.039 0.000 1.687 163 M HN 0.640 nan 8.290 nan 0.000 0.455 164 N N 1.991 120.809 118.700 0.196 0.000 2.414 164 N HA 0.242 5.001 4.740 0.032 0.000 0.256 164 N C -1.105 174.503 175.510 0.163 0.000 1.029 164 N CA 0.169 53.322 53.050 0.171 0.000 0.948 164 N CB 0.983 39.545 38.487 0.125 0.000 1.102 164 N HN 0.773 nan 8.380 nan 0.000 0.496 165 D N 1.513 122.034 120.400 0.203 0.000 2.460 165 D HA 0.240 4.900 4.640 0.032 0.000 0.229 165 D C -0.711 175.665 176.300 0.126 0.000 1.170 165 D CA 0.337 54.432 54.000 0.157 0.000 0.827 165 D CB 0.375 41.277 40.800 0.170 0.000 0.973 165 D HN 0.397 nan 8.370 nan 0.000 0.496 166 T N -1.440 113.178 114.554 0.106 0.000 2.816 166 T HA 0.148 4.517 4.350 0.032 0.000 0.299 166 T C -0.083 174.652 174.700 0.058 0.000 1.230 166 T CA -0.710 61.437 62.100 0.079 0.000 1.007 166 T CB 1.741 70.654 68.868 0.076 0.000 1.289 166 T HN -0.268 nan 8.240 nan 0.000 0.508 167 D N 0.470 120.897 120.400 0.045 0.000 2.349 167 D HA 0.126 4.785 4.640 0.032 0.000 0.215 167 D C 0.350 176.668 176.300 0.030 0.000 1.016 167 D CA 0.556 54.579 54.000 0.038 0.000 0.870 167 D CB 0.355 41.175 40.800 0.034 0.000 0.917 167 D HN 0.174 nan 8.370 nan 0.000 0.524 168 Q N 0.883 120.697 119.800 0.023 0.000 2.222 168 Q HA 0.341 4.700 4.340 0.032 0.000 0.252 168 Q C -2.277 173.704 176.000 -0.031 0.000 0.926 168 Q CA -1.966 53.840 55.803 0.007 0.000 0.899 168 Q CB 1.764 30.507 28.738 0.009 0.000 1.250 168 Q HN -0.005 nan 8.270 nan 0.000 0.441 169 P HA 0.180 nan 4.420 nan 0.000 0.274 169 P C -1.126 176.052 177.300 -0.203 0.000 1.256 169 P CA -0.344 62.604 63.100 -0.253 0.000 0.795 169 P CB 0.758 32.200 31.700 -0.430 0.000 1.038 170 M N 0.182 119.614 119.600 -0.280 0.000 2.484 170 M HA 0.676 5.175 4.480 0.032 0.000 0.289 170 M C -1.955 174.257 176.300 -0.146 0.000 1.206 170 M CA -0.611 54.633 55.300 -0.093 0.000 0.892 170 M CB 2.373 35.014 32.600 0.069 0.000 1.712 170 M HN 0.421 nan 8.290 nan 0.000 0.462 171 A N 3.123 125.962 122.820 0.031 0.000 2.371 171 A HA 0.892 5.231 4.320 0.032 0.000 0.311 171 A C -2.072 175.641 177.584 0.214 0.000 1.068 171 A CA -0.470 51.597 52.037 0.051 0.000 0.744 171 A CB 0.713 19.839 19.000 0.211 0.000 1.239 171 A HN 1.020 nan 8.150 nan 0.000 0.435 172 W N 2.191 123.527 121.300 0.061 0.000 3.062 172 W HA 0.723 5.402 4.660 0.032 0.000 0.336 172 W C -1.003 175.577 176.519 0.101 0.000 1.224 172 W CA -1.179 56.181 57.345 0.025 0.000 1.159 172 W CB 0.664 30.087 29.460 -0.062 0.000 1.454 172 W HN 0.787 nan 8.180 nan 0.000 0.569 173 I N 1.542 122.358 120.570 0.411 0.000 2.385 173 I HA 0.450 4.639 4.170 0.032 0.000 0.294 173 I C -0.860 175.441 176.117 0.307 0.000 0.988 173 I CA -0.373 61.108 61.300 0.302 0.000 1.265 173 I CB 1.432 39.622 38.000 0.317 0.000 1.388 173 I HN 0.335 nan 8.210 nan 0.000 0.480 174 D N 5.701 126.214 120.400 0.188 0.000 2.274 174 D HA 0.488 5.147 4.640 0.032 0.000 0.239 174 D C 0.022 176.214 176.300 -0.181 0.000 1.104 174 D CA 0.094 54.160 54.000 0.111 0.000 0.840 174 D CB 2.026 43.085 40.800 0.432 0.000 1.100 174 D HN 0.871 nan 8.370 nan 0.000 0.477 175 G N 1.679 109.869 108.800 -1.016 0.000 2.372 175 G HA2 0.613 4.592 3.960 0.032 0.000 0.323 175 G HA3 0.613 4.592 3.960 0.032 0.000 0.323 175 G C -0.834 173.769 174.900 -0.495 0.000 1.152 175 G CA -0.296 44.173 45.100 -1.052 0.000 0.906 175 G HN 0.296 nan 8.290 nan 0.000 0.460 176 L N 0.694 121.903 121.223 -0.023 0.000 2.479 176 L HA 0.384 4.744 4.340 0.032 0.000 0.255 176 L C -0.414 176.525 176.870 0.115 0.000 1.026 176 L CA -0.849 54.006 54.840 0.025 0.000 0.842 176 L CB 2.399 44.427 42.059 -0.052 0.000 1.444 176 L HN 0.587 nan 8.230 nan 0.000 0.409 177 D N -0.341 120.117 120.400 0.096 0.000 2.519 177 D HA 0.118 4.777 4.640 0.032 0.000 0.238 177 D C 1.286 177.652 176.300 0.110 0.000 1.192 177 D CA 0.030 54.105 54.000 0.125 0.000 0.835 177 D CB -0.165 40.710 40.800 0.124 0.000 0.975 177 D HN 0.471 nan 8.370 nan 0.000 0.490 178 I N 0.404 120.998 120.570 0.040 0.000 2.118 178 I HA -0.221 3.968 4.170 0.032 0.000 0.241 178 I C -0.514 175.551 176.117 -0.086 0.000 1.070 178 I CA 1.337 62.613 61.300 -0.039 0.000 1.327 178 I CB -1.027 36.903 38.000 -0.117 0.000 1.034 178 I HN 0.097 nan 8.210 nan 0.000 0.405 179 P HA -0.201 nan 4.420 nan 0.000 0.216 179 P C 1.741 178.890 177.300 -0.252 0.000 1.153 179 P CA 1.420 64.120 63.100 -0.668 0.000 0.848 179 P CB -0.134 30.904 31.700 -1.104 0.000 0.787 180 F N 0.501 120.346 119.950 -0.176 0.000 2.095 180 F HA -0.209 4.337 4.527 0.032 0.000 0.298 180 F C 2.136 177.911 175.800 -0.042 0.000 1.104 180 F CA 1.703 59.660 58.000 -0.072 0.000 1.232 180 F CB -0.631 38.355 39.000 -0.024 0.000 0.987 180 F HN -0.164 nan 8.300 nan 0.000 0.475 181 S N -0.324 115.396 115.700 0.033 0.000 2.383 181 S HA -0.232 4.257 4.470 0.032 0.000 0.227 181 S C 1.925 176.460 174.600 -0.108 0.000 1.026 181 S CA 1.267 59.458 58.200 -0.014 0.000 0.981 181 S CB -0.389 62.855 63.200 0.073 0.000 0.818 181 S HN 0.562 nan 8.310 nan 0.000 0.472 182 Q N 0.836 120.584 119.800 -0.087 0.000 2.020 182 Q HA -0.102 4.257 4.340 0.032 0.000 0.198 182 Q C 2.062 178.015 176.000 -0.079 0.000 0.974 182 Q CA 1.222 56.993 55.803 -0.053 0.000 0.829 182 Q CB -0.091 28.668 28.738 0.034 0.000 0.894 182 Q HN 0.553 nan 8.270 nan 0.000 0.433 183 Q N -0.764 118.973 119.800 -0.104 0.000 2.291 183 Q HA -0.091 4.268 4.340 0.032 0.000 0.205 183 Q C 1.416 177.294 176.000 -0.204 0.000 0.970 183 Q CA 0.865 56.604 55.803 -0.107 0.000 0.876 183 Q CB 0.211 28.909 28.738 -0.067 0.000 0.935 183 Q HN 0.289 nan 8.270 nan 0.000 0.455 184 M N 0.102 119.495 119.600 -0.345 0.000 2.441 184 M HA 0.023 4.523 4.480 0.032 0.000 0.244 184 M C -0.843 175.332 176.300 -0.208 0.000 1.122 184 M CA 0.369 55.443 55.300 -0.377 0.000 1.041 184 M CB 0.586 32.709 32.600 -0.794 0.000 1.438 184 M HN -0.034 nan 8.290 nan 0.000 0.484 185 D N -0.516 119.786 120.400 -0.163 0.000 2.872 185 D HA -0.129 4.530 4.640 0.032 0.000 0.248 185 D C 0.361 176.600 176.300 -0.102 0.000 1.104 185 D CA 0.252 54.179 54.000 -0.122 0.000 0.784 185 D CB -1.379 39.360 40.800 -0.102 0.000 1.036 185 D HN 0.196 nan 8.370 nan 0.000 0.426 186 V N -0.490 119.376 119.914 -0.080 0.000 3.411 186 V HA 0.238 4.377 4.120 0.032 0.000 0.287 186 V C 1.359 177.494 176.094 0.069 0.000 1.543 186 V CA 0.706 63.017 62.300 0.019 0.000 1.028 186 V CB 1.298 33.151 31.823 0.050 0.000 0.840 186 V HN 0.434 nan 8.190 nan 0.000 0.435 187 G N -0.161 108.611 108.800 -0.047 0.000 2.370 187 G HA2 0.530 4.510 3.960 0.032 0.000 0.272 187 G HA3 0.530 4.510 3.960 0.032 0.000 0.272 187 G C -1.113 173.710 174.900 -0.128 0.000 1.208 187 G CA 0.100 45.207 45.100 0.011 0.000 0.856 187 G HN 0.161 nan 8.290 nan 0.000 0.500 188 F N 0.341 120.348 119.950 0.094 0.000 2.603 188 F HA 0.715 5.261 4.527 0.032 0.000 0.317 188 F C -0.592 175.414 175.800 0.343 0.000 1.066 188 F CA -0.867 57.225 58.000 0.154 0.000 0.941 188 F CB 2.861 41.876 39.000 0.026 0.000 1.291 188 F HN 0.430 nan 8.300 nan 0.000 0.472 189 F N 1.403 121.549 119.950 0.327 0.000 2.604 189 F HA 0.473 5.019 4.527 0.032 0.000 0.316 189 F C -1.370 174.431 175.800 0.001 0.000 1.136 189 F CA -0.498 57.563 58.000 0.102 0.000 0.989 189 F CB 1.549 40.483 39.000 -0.111 0.000 1.258 189 F HN 0.502 nan 8.300 nan 0.000 0.451 190 E N 4.696 124.723 120.200 -0.287 0.000 2.288 190 E HA 0.429 4.798 4.350 0.032 0.000 0.268 190 E C -1.469 174.929 176.600 -0.336 0.000 0.885 190 E CA -0.891 55.419 56.400 -0.151 0.000 0.767 190 E CB 2.338 31.967 29.700 -0.117 0.000 1.220 190 E HN 0.362 nan 8.360 nan 0.000 0.427 191 F N 0.526 120.588 119.950 0.187 0.000 2.371 191 F HA 0.463 5.010 4.527 0.033 0.000 0.329 191 F C 1.188 177.105 175.800 0.194 0.000 1.107 191 F CA 0.178 58.301 58.000 0.205 0.000 1.137 191 F CB 1.221 40.362 39.000 0.235 0.000 1.214 191 F HN 0.564 nan 8.300 nan 0.000 0.536 192 G N -0.498 108.536 108.800 0.391 0.000 3.267 192 G HA2 0.319 4.298 3.960 0.032 0.000 0.200 192 G HA3 0.319 4.298 3.960 0.032 0.000 0.200 192 G C 0.008 174.960 174.900 0.087 0.000 1.603 192 G CA -0.049 45.164 45.100 0.188 0.000 0.753 192 G HN 1.124 nan 8.290 nan 0.000 0.755 193 S N 1.520 117.230 115.700 0.017 0.000 3.336 193 S HA -0.136 4.353 4.470 0.032 0.000 0.362 193 S C -0.168 174.404 174.600 -0.046 0.000 0.941 193 S CA 1.133 59.322 58.200 -0.019 0.000 1.297 193 S CB -2.207 61.000 63.200 0.013 0.000 0.915 193 S HN 0.905 nan 8.310 nan 0.000 0.527 199 Y N 0.514 120.765 120.300 -0.083 0.000 2.495 199 Y HA 0.382 4.951 4.550 0.033 0.000 0.293 199 Y C 1.683 177.459 175.900 -0.207 0.000 1.186 199 Y CA -0.516 57.513 58.100 -0.118 0.000 1.266 199 Y CB 0.416 38.818 38.460 -0.096 0.000 1.101 199 Y HN 0.318 nan 8.280 nan 0.000 0.517 200 A N 0.496 123.289 122.820 -0.044 0.000 2.475 200 A HA 0.133 4.472 4.320 0.032 0.000 0.239 200 A C 0.865 178.209 177.584 -0.401 0.000 1.087 200 A CA 0.726 52.669 52.037 -0.156 0.000 0.779 200 A CB 0.156 19.105 19.000 -0.086 0.000 1.036 200 A HN 0.237 nan 8.150 nan 0.000 0.506 201 T N 2.365 116.631 114.554 -0.481 0.000 3.741 201 T HA 0.408 4.777 4.350 0.032 0.000 0.242 201 T C -2.438 172.031 174.700 -0.385 0.000 1.042 201 T CA -1.004 60.506 62.100 -0.983 0.000 1.278 201 T CB -0.356 67.823 68.868 -1.149 0.000 0.994 201 T HN 0.628 nan 8.240 nan 0.000 0.594 202 P HA 0.321 nan 4.420 nan 0.000 0.274 202 P C 0.331 177.811 177.300 0.301 0.000 1.246 202 P CA -0.222 62.963 63.100 0.142 0.000 0.795 202 P CB 0.887 32.675 31.700 0.147 0.000 1.006 203 N N -0.675 118.087 118.700 0.103 0.000 2.331 203 N HA 0.024 4.783 4.740 0.032 0.000 0.180 203 N C -0.260 174.890 175.510 -0.600 0.000 1.019 203 N CA 1.165 54.066 53.050 -0.248 0.000 0.881 203 N CB -0.323 37.914 38.487 -0.417 0.000 0.972 203 N HN 0.329 nan 8.380 nan 0.000 0.435 204 F N -0.572 119.462 119.950 0.139 0.000 2.591 204 F HA 0.379 4.926 4.527 0.032 0.000 0.309 204 F C 0.095 175.953 175.800 0.096 0.000 1.098 204 F CA -1.660 56.394 58.000 0.090 0.000 0.937 204 F CB 1.314 40.357 39.000 0.071 0.000 1.250 204 F HN -0.229 nan 8.300 nan 0.000 0.447 205 S N 1.308 117.168 115.700 0.266 0.000 2.614 205 S HA 0.370 4.860 4.470 0.032 0.000 0.265 205 S C 1.086 175.781 174.600 0.158 0.000 1.303 205 S CA -0.712 57.595 58.200 0.179 0.000 1.000 205 S CB 1.089 64.364 63.200 0.124 0.000 0.935 205 S HN 0.730 nan 8.310 nan 0.000 0.551 206 R N 0.855 121.431 120.500 0.126 0.000 2.159 206 R HA -0.029 4.331 4.340 0.032 0.000 0.237 206 R C 2.336 178.708 176.300 0.119 0.000 1.131 206 R CA 1.462 57.627 56.100 0.107 0.000 0.982 206 R CB -0.918 29.435 30.300 0.089 0.000 0.868 206 R HN 0.859 nan 8.270 nan 0.000 0.453 207 G N 0.327 109.213 108.800 0.143 0.000 2.430 207 G HA2 -0.183 3.796 3.960 0.032 0.000 0.216 207 G HA3 -0.183 3.796 3.960 0.032 0.000 0.216 207 G C 1.026 176.052 174.900 0.210 0.000 1.146 207 G CA 0.152 45.390 45.100 0.231 0.000 0.793 207 G HN 0.309 nan 8.290 nan 0.000 0.537 208 E N 0.253 120.505 120.200 0.086 0.000 2.152 208 E HA -0.003 4.366 4.350 0.032 0.000 0.192 208 E C 2.641 179.167 176.600 -0.122 0.000 0.983 208 E CA 0.276 56.660 56.400 -0.026 0.000 0.818 208 E CB -0.026 29.686 29.700 0.019 0.000 0.758 208 E HN 0.284 nan 8.360 nan 0.000 0.467 209 R N 0.299 120.790 120.500 -0.014 0.000 2.148 209 R HA -0.018 4.342 4.340 0.032 0.000 0.227 209 R C 2.198 178.551 176.300 0.087 0.000 1.103 209 R CA 0.708 56.822 56.100 0.025 0.000 0.983 209 R CB -0.020 30.321 30.300 0.069 0.000 0.874 209 R HN 0.159 nan 8.270 nan 0.000 0.451 210 L N -1.913 119.294 121.223 -0.027 0.000 2.168 210 L HA -0.029 4.330 4.340 0.032 0.000 0.203 210 L C 1.245 177.888 176.870 -0.377 0.000 1.078 210 L CA 0.942 55.650 54.840 -0.220 0.000 0.780 210 L CB 0.033 41.877 42.059 -0.358 0.000 0.939 210 L HN 0.261 nan 8.230 nan 0.000 0.451 211 W N -2.952 118.287 121.300 -0.102 0.000 3.058 211 W HA 0.154 4.834 4.660 0.033 0.000 0.306 211 W C 1.059 177.397 176.519 -0.301 0.000 1.188 211 W CA -0.360 56.898 57.345 -0.145 0.000 1.651 211 W CB 0.143 29.521 29.460 -0.136 0.000 1.051 211 W HN -0.050 nan 8.180 nan 0.000 0.592 212 C N 1.701 120.756 119.300 -0.408 0.000 2.447 212 C HA 0.272 4.751 4.460 0.032 0.000 0.402 212 C C -0.244 174.273 174.990 -0.788 0.000 1.356 212 C CA -0.190 58.488 59.018 -0.566 0.000 1.712 212 C CB -2.168 25.231 27.740 -0.567 0.000 2.540 212 C HN 0.093 nan 8.230 nan 0.000 0.593 213 H N 1.521 120.493 119.070 -0.163 0.000 2.860 213 H HA 0.263 4.838 4.556 0.032 0.000 0.312 213 H C -2.463 172.797 175.328 -0.114 0.000 0.995 213 H CA -1.997 53.960 56.048 -0.151 0.000 1.311 213 H CB 1.003 30.682 29.762 -0.137 0.000 1.478 213 H HN 0.201 nan 8.280 nan 0.000 0.508 214 P HA -0.043 nan 4.420 nan 0.000 0.258 214 P C 1.112 178.408 177.300 -0.008 0.000 1.172 214 P CA 1.043 64.118 63.100 -0.043 0.000 0.762 214 P CB 0.456 32.127 31.700 -0.049 0.000 0.764 215 G N 2.406 111.207 108.800 0.002 0.000 2.189 215 G HA2 -0.248 3.732 3.960 0.032 0.000 0.267 215 G HA3 -0.248 3.732 3.960 0.032 0.000 0.267 215 G C -0.083 174.825 174.900 0.013 0.000 0.975 215 G CA 0.075 45.180 45.100 0.009 0.000 0.644 215 G HN 0.503 nan 8.290 nan 0.000 0.537 216 L N -0.530 120.704 121.223 0.018 0.000 2.325 216 L HA 0.789 5.148 4.340 0.032 0.000 0.278 216 L C 0.501 177.361 176.870 -0.017 0.000 1.023 216 L CA -1.061 53.775 54.840 -0.007 0.000 0.811 216 L CB 1.990 44.033 42.059 -0.027 0.000 1.249 216 L HN 0.181 nan 8.230 nan 0.000 0.431 217 R N 3.419 123.883 120.500 -0.061 0.000 2.532 217 R HA 0.495 4.854 4.340 0.032 0.000 0.297 217 R C -2.629 173.536 176.300 -0.226 0.000 0.984 217 R CA -1.450 54.575 56.100 -0.124 0.000 0.884 217 R CB 2.004 32.327 30.300 0.038 0.000 1.182 217 R HN 0.361 nan 8.270 nan 0.000 0.442 218 P HA 0.040 nan 4.420 nan 0.000 0.268 218 P C 0.676 177.864 177.300 -0.187 0.000 1.205 218 P CA -0.175 62.729 63.100 -0.326 0.000 0.771 218 P CB 0.832 32.253 31.700 -0.466 0.000 0.858 219 L N 1.565 122.716 121.223 -0.120 0.000 2.362 219 L HA -0.129 4.230 4.340 0.032 0.000 0.219 219 L C 2.121 178.963 176.870 -0.046 0.000 1.134 219 L CA 1.650 56.451 54.840 -0.065 0.000 0.807 219 L CB -0.805 41.224 42.059 -0.050 0.000 0.927 219 L HN 0.476 nan 8.230 nan 0.000 0.447 220 S N -0.797 114.863 115.700 -0.066 0.000 2.603 220 S HA 0.052 4.541 4.470 0.032 0.000 0.220 220 S C 1.266 175.876 174.600 0.016 0.000 0.967 220 S CA 0.358 58.542 58.200 -0.026 0.000 0.920 220 S CB 0.094 63.274 63.200 -0.032 0.000 0.773 220 S HN 0.367 nan 8.310 nan 0.000 0.529 221 G N 0.603 109.414 108.800 0.018 0.000 4.432 221 G HA2 0.452 4.431 3.960 0.032 0.000 0.294 221 G HA3 0.452 4.431 3.960 0.032 0.000 0.294 221 G C 0.444 175.478 174.900 0.223 0.000 1.141 221 G CA -0.311 44.900 45.100 0.185 0.000 0.895 221 G HN 0.304 nan 8.290 nan 0.000 0.548 222 L N -0.139 121.153 121.223 0.114 0.000 2.201 222 L HA 0.087 4.447 4.340 0.032 0.000 0.212 222 L C 1.666 178.597 176.870 0.102 0.000 1.105 222 L CA 0.991 55.889 54.840 0.098 0.000 0.775 222 L CB -0.479 41.611 42.059 0.051 0.000 0.913 222 L HN 0.277 nan 8.230 nan 0.000 0.440 223 Q N 0.957 120.817 119.800 0.100 0.000 2.274 223 Q HA -0.021 4.338 4.340 0.032 0.000 0.280 223 Q C -0.141 175.905 176.000 0.077 0.000 1.047 223 Q CA 0.082 55.930 55.803 0.076 0.000 0.907 223 Q CB 0.414 29.193 28.738 0.069 0.000 1.171 223 Q HN 0.246 nan 8.270 nan 0.000 0.381 224 N N 1.053 119.780 118.700 0.044 0.000 2.444 224 N HA 0.169 4.929 4.740 0.032 0.000 0.255 224 N C -0.429 175.077 175.510 -0.007 0.000 1.255 224 N CA 0.251 53.310 53.050 0.015 0.000 0.933 224 N CB 0.910 39.402 38.487 0.008 0.000 1.143 224 N HN 0.355 nan 8.380 nan 0.000 0.453 225 T N -0.195 114.333 114.554 -0.044 0.000 2.876 225 T HA 0.342 4.712 4.350 0.032 0.000 0.289 225 T C 1.374 176.043 174.700 -0.052 0.000 1.014 225 T CA -0.846 61.220 62.100 -0.057 0.000 0.986 225 T CB 0.722 69.514 68.868 -0.127 0.000 1.021 225 T HN 0.167 nan 8.240 nan 0.000 0.458 226 V N 2.423 122.318 119.914 -0.033 0.000 2.343 226 V HA 0.244 4.383 4.120 0.032 0.000 0.247 226 V C 1.215 177.290 176.094 -0.030 0.000 1.051 226 V CA 1.399 63.684 62.300 -0.026 0.000 1.036 226 V CB -1.255 30.560 31.823 -0.013 0.000 0.654 226 V HN 0.901 nan 8.190 nan 0.000 0.451 227 A N -0.293 122.506 122.820 -0.036 0.000 2.386 227 A HA 0.687 5.027 4.320 0.032 0.000 0.308 227 A C 0.097 177.634 177.584 -0.077 0.000 1.128 227 A CA 0.070 52.085 52.037 -0.037 0.000 0.789 227 A CB 1.440 20.434 19.000 -0.010 0.000 1.325 227 A HN 0.266 nan 8.150 nan 0.000 0.437 228 S N 0.508 116.170 115.700 -0.063 0.000 2.549 228 S HA 0.275 4.765 4.470 0.032 0.000 0.286 228 S C -1.560 172.921 174.600 -0.198 0.000 1.314 228 S CA -0.590 57.537 58.200 -0.121 0.000 1.062 228 S CB 0.290 63.511 63.200 0.035 0.000 0.865 228 S HN 0.412 nan 8.310 nan 0.000 0.498 229 P HA 0.243 nan 4.420 nan 0.000 0.249 229 P C -0.157 176.947 177.300 -0.327 0.000 1.229 229 P CA 0.190 63.029 63.100 -0.436 0.000 0.788 229 P CB -0.122 31.044 31.700 -0.890 0.000 1.072 230 I N 0.278 120.663 120.570 -0.307 0.000 2.436 230 I HA 0.101 4.290 4.170 0.032 0.000 0.289 230 I C 1.801 177.814 176.117 -0.172 0.000 1.083 230 I CA -0.098 61.022 61.300 -0.300 0.000 1.372 230 I CB 0.963 38.558 38.000 -0.675 0.000 1.408 230 I HN -0.026 nan 8.210 nan 0.000 0.516 231 G N 5.315 114.056 108.800 -0.099 0.000 2.408 231 G HA2 0.168 4.147 3.960 0.032 0.000 0.215 231 G HA3 0.168 4.147 3.960 0.032 0.000 0.215 231 G C 0.536 175.422 174.900 -0.022 0.000 1.156 231 G CA 0.546 45.626 45.100 -0.033 0.000 0.793 231 G HN 0.658 nan 8.290 nan 0.000 0.535 232 A N -0.644 122.135 122.820 -0.068 0.000 2.381 232 A HA 0.656 4.995 4.320 0.032 0.000 0.299 232 A C -1.771 175.789 177.584 -0.040 0.000 1.049 232 A CA -0.694 51.343 52.037 -0.000 0.000 0.715 232 A CB 0.943 19.944 19.000 0.000 0.000 1.222 232 A HN 0.146 nan 8.150 nan 0.000 0.428 233 Y N 2.564 122.909 120.300 0.075 0.000 2.594 233 Y HA 0.326 4.896 4.550 0.033 0.000 0.342 233 Y C 1.084 177.122 175.900 0.231 0.000 1.010 233 Y CA -0.037 58.173 58.100 0.184 0.000 1.270 233 Y CB 0.603 39.234 38.460 0.284 0.000 1.125 233 Y HN 0.595 nan 8.280 nan 0.000 0.513 234 R N 1.920 122.651 120.500 0.384 0.000 2.539 234 R HA -0.054 4.306 4.340 0.032 0.000 0.275 234 R C 1.270 177.699 176.300 0.216 0.000 1.077 234 R CA -0.433 55.840 56.100 0.290 0.000 1.097 234 R CB 0.748 31.218 30.300 0.284 0.000 1.018 234 R HN 0.894 nan 8.270 nan 0.000 0.483 235 W N 3.276 124.556 121.300 -0.033 0.000 2.321 235 W HA -0.275 4.404 4.660 0.031 0.000 0.306 235 W C 0.675 177.088 176.519 -0.177 0.000 1.217 235 W CA 1.791 59.059 57.345 -0.128 0.000 1.257 235 W CB 0.194 29.577 29.460 -0.128 0.000 1.145 235 W HN 0.679 nan 8.180 nan 0.000 0.509 236 E N 0.316 120.273 120.200 -0.404 0.000 2.086 236 E HA -0.269 4.100 4.350 0.032 0.000 0.205 236 E C 1.717 177.907 176.600 -0.683 0.000 1.027 236 E CA 2.798 58.819 56.400 -0.631 0.000 0.830 236 E CB -1.367 27.850 29.700 -0.805 0.000 0.751 236 E HN 0.301 nan 8.360 nan 0.000 0.456 237 F N 0.551 120.361 119.950 -0.233 0.000 2.146 237 F HA -0.098 4.448 4.527 0.032 0.000 0.298 237 F C 2.501 178.108 175.800 -0.322 0.000 1.096 237 F CA 1.347 59.218 58.000 -0.215 0.000 1.275 237 F CB -1.202 37.727 39.000 -0.119 0.000 1.008 237 F HN -0.053 nan 8.300 nan 0.000 0.480 238 T N -0.613 113.776 114.554 -0.275 0.000 2.746 238 T HA -0.240 4.130 4.350 0.032 0.000 0.267 238 T C 1.562 175.824 174.700 -0.730 0.000 1.039 238 T CA 1.867 63.666 62.100 -0.502 0.000 1.142 238 T CB -0.454 68.070 68.868 -0.573 0.000 0.866 238 T HN 0.239 nan 8.240 nan 0.000 0.444 239 D N 0.576 120.304 120.400 -1.121 0.000 2.123 239 D HA -0.045 4.614 4.640 0.032 0.000 0.200 239 D C 2.315 178.354 176.300 -0.436 0.000 0.976 239 D CA 0.911 54.322 54.000 -0.981 0.000 0.831 239 D CB -0.114 39.911 40.800 -1.293 0.000 0.974 239 D HN 0.192 nan 8.370 nan 0.000 0.469 240 R N -0.222 120.066 120.500 -0.353 0.000 2.081 240 R HA -0.062 4.297 4.340 0.032 0.000 0.235 240 R C 2.241 178.464 176.300 -0.128 0.000 1.131 240 R CA 1.343 57.335 56.100 -0.179 0.000 0.960 240 R CB -0.337 29.889 30.300 -0.124 0.000 0.856 240 R HN 0.200 nan 8.270 nan 0.000 0.436 241 A N 0.892 123.627 122.820 -0.142 0.000 1.873 241 A HA -0.202 4.138 4.320 0.032 0.000 0.218 241 A C 1.954 179.486 177.584 -0.087 0.000 1.193 241 A CA 1.344 53.318 52.037 -0.105 0.000 0.629 241 A CB -0.678 18.244 19.000 -0.129 0.000 0.826 241 A HN 0.240 nan 8.150 nan 0.000 0.447 242 L N -0.358 120.803 121.223 -0.105 0.000 2.046 242 L HA -0.106 4.253 4.340 0.032 0.000 0.208 242 L C 2.697 179.567 176.870 0.001 0.000 1.077 242 L CA 2.355 57.179 54.840 -0.027 0.000 0.747 242 L CB -1.782 40.289 42.059 0.019 0.000 0.896 242 L HN 0.385 nan 8.230 nan 0.000 0.432 243 T N -1.178 113.362 114.554 -0.024 0.000 2.833 243 T HA -0.189 4.180 4.350 0.032 0.000 0.269 243 T C 1.832 176.534 174.700 0.003 0.000 1.054 243 T CA 1.323 63.425 62.100 0.004 0.000 1.135 243 T CB 0.091 68.951 68.868 -0.012 0.000 0.869 243 T HN 0.196 nan 8.240 nan 0.000 0.466 244 E N 1.058 121.249 120.200 -0.015 0.000 2.107 244 E HA -0.049 4.320 4.350 0.032 0.000 0.191 244 E C 2.348 178.947 176.600 -0.001 0.000 0.982 244 E CA 1.032 57.426 56.400 -0.010 0.000 0.809 244 E CB -0.073 29.614 29.700 -0.020 0.000 0.756 244 E HN 0.510 nan 8.360 nan 0.000 0.459 245 Q N -0.294 119.505 119.800 -0.001 0.000 2.084 245 Q HA -0.123 4.236 4.340 0.032 0.000 0.202 245 Q C 2.240 178.255 176.000 0.026 0.000 0.978 245 Q CA 1.215 57.023 55.803 0.008 0.000 0.844 245 Q CB -0.083 28.660 28.738 0.008 0.000 0.898 245 Q HN 0.332 nan 8.270 nan 0.000 0.426 246 L N -0.094 121.151 121.223 0.038 0.000 2.109 246 L HA -0.174 4.185 4.340 0.032 0.000 0.207 246 L C 2.154 179.046 176.870 0.037 0.000 1.086 246 L CA 0.308 55.177 54.840 0.049 0.000 0.760 246 L CB -0.314 41.784 42.059 0.065 0.000 0.910 246 L HN 0.251 nan 8.230 nan 0.000 0.437 247 L N -0.144 121.096 121.223 0.028 0.000 2.012 247 L HA -0.239 4.120 4.340 0.032 0.000 0.210 247 L C 2.451 179.332 176.870 0.018 0.000 1.073 247 L CA 1.822 56.675 54.840 0.022 0.000 0.748 247 L CB -0.960 41.108 42.059 0.015 0.000 0.891 247 L HN 0.183 nan 8.230 nan 0.000 0.431 248 L N -0.893 120.339 121.223 0.014 0.000 2.079 248 L HA -0.247 4.113 4.340 0.032 0.000 0.210 248 L C 2.558 179.437 176.870 0.014 0.000 1.081 248 L CA 1.428 56.275 54.840 0.011 0.000 0.752 248 L CB -0.391 41.671 42.059 0.006 0.000 0.896 248 L HN 0.408 nan 8.230 nan 0.000 0.433 249 E N 0.036 120.249 120.200 0.020 0.000 2.072 249 E HA -0.253 4.116 4.350 0.032 0.000 0.191 249 E C 1.663 178.277 176.600 0.022 0.000 0.985 249 E CA 1.311 57.725 56.400 0.023 0.000 0.801 249 E CB 0.085 29.805 29.700 0.033 0.000 0.750 249 E HN 0.400 nan 8.360 nan 0.000 0.452 250 D N 0.858 121.272 120.400 0.024 0.000 2.158 250 D HA -0.175 4.485 4.640 0.032 0.000 0.197 250 D C 1.086 177.397 176.300 0.017 0.000 0.995 250 D CA 1.177 55.191 54.000 0.022 0.000 0.846 250 D CB -0.108 40.706 40.800 0.024 0.000 0.941 250 D HN 0.358 nan 8.370 nan 0.000 0.456 251 E N -0.665 119.544 120.200 0.015 0.000 2.463 251 E HA 0.239 4.608 4.350 0.032 0.000 0.191 251 E C 1.135 177.740 176.600 0.010 0.000 1.083 251 E CA 0.266 56.672 56.400 0.011 0.000 0.872 251 E CB 0.162 29.868 29.700 0.009 0.000 0.966 251 E HN 0.264 nan 8.360 nan 0.000 0.491 252 G N 1.226 110.033 108.800 0.011 0.000 2.155 252 G HA2 -0.276 3.703 3.960 0.032 0.000 0.257 252 G HA3 -0.276 3.703 3.960 0.032 0.000 0.257 252 G C 0.091 174.995 174.900 0.008 0.000 0.983 252 G CA -0.009 45.097 45.100 0.010 0.000 0.676 252 G HN 0.173 nan 8.290 nan 0.000 0.528 253 Q N -0.053 119.752 119.800 0.008 0.000 2.235 253 Q HA 0.459 4.818 4.340 0.032 0.000 0.256 253 Q C -2.485 173.518 176.000 0.004 0.000 0.951 253 Q CA -1.902 53.904 55.803 0.005 0.000 0.890 253 Q CB 1.638 30.378 28.738 0.003 0.000 1.279 253 Q HN 0.164 nan 8.270 nan 0.000 0.444 254 P HA 0.106 nan 4.420 nan 0.000 0.267 254 P C -0.572 176.725 177.300 -0.004 0.000 1.205 254 P CA 0.356 63.456 63.100 -0.001 0.000 0.765 254 P CB 0.889 32.586 31.700 -0.004 0.000 0.828 255 A N 1.754 124.572 122.820 -0.004 0.000 1.544 255 A HA 0.136 4.475 4.320 0.032 0.000 0.206 255 A C 0.524 178.101 177.584 -0.011 0.000 1.895 255 A CA 0.369 52.402 52.037 -0.008 0.000 1.585 255 A CB -0.822 18.177 19.000 -0.001 0.000 1.485 255 A HN 0.485 nan 8.150 nan 0.000 0.342 256 T N -0.239 114.317 114.554 0.002 0.000 2.899 256 T HA 0.448 4.818 4.350 0.032 0.000 0.295 256 T C 1.188 175.874 174.700 -0.024 0.000 1.033 256 T CA 0.219 62.324 62.100 0.009 0.000 1.084 256 T CB 1.287 70.185 68.868 0.050 0.000 0.979 256 T HN 0.728 nan 8.240 nan 0.000 0.532 257 V N 0.259 120.127 119.914 -0.077 0.000 2.667 257 V HA 0.356 4.495 4.120 0.032 0.000 0.252 257 V C 1.246 177.283 176.094 -0.095 0.000 1.065 257 V CA 1.049 63.273 62.300 -0.128 0.000 1.083 257 V CB -1.746 29.919 31.823 -0.262 0.000 0.692 257 V HN 1.241 nan 8.190 nan 0.000 0.468 258 A N -0.660 122.133 122.820 -0.044 0.000 2.612 258 A HA 0.725 5.065 4.320 0.032 0.000 0.293 258 A C -3.183 174.458 177.584 0.095 0.000 1.075 258 A CA -1.503 50.552 52.037 0.031 0.000 0.680 258 A CB 0.944 19.984 19.000 0.067 0.000 1.279 258 A HN 0.024 nan 8.150 nan 0.000 0.411 259 P HA 0.241 nan 4.420 nan 0.000 0.261 259 P C 1.030 178.397 177.300 0.112 0.000 1.183 259 P CA 2.149 65.295 63.100 0.076 0.000 0.761 259 P CB 0.407 32.137 31.700 0.050 0.000 0.785 260 G N 1.829 110.694 108.800 0.109 0.000 2.162 260 G HA2 -0.280 3.699 3.960 0.032 0.000 0.260 260 G HA3 -0.280 3.699 3.960 0.032 0.000 0.260 260 G C 0.080 175.083 174.900 0.172 0.000 0.976 260 G CA 0.303 45.472 45.100 0.115 0.000 0.655 260 G HN 0.831 nan 8.290 nan 0.000 0.533 261 H N 0.062 119.181 119.070 0.082 0.000 2.697 261 H HA 0.654 5.228 4.556 0.031 0.000 0.270 261 H C 0.478 175.860 175.328 0.091 0.000 1.188 261 H CA -0.224 55.890 56.048 0.111 0.000 1.322 261 H CB 0.371 30.202 29.762 0.114 0.000 1.405 261 H HN 0.523 nan 8.280 nan 0.000 0.502 262 A N 3.548 126.552 122.820 0.308 0.000 2.302 262 A HA 0.818 5.158 4.320 0.032 0.000 0.285 262 A C -0.597 177.084 177.584 0.161 0.000 1.105 262 A CA 0.154 52.292 52.037 0.168 0.000 0.816 262 A CB 0.628 19.701 19.000 0.122 0.000 1.067 262 A HN 0.797 nan 8.150 nan 0.000 0.489 263 A N 0.773 123.585 122.820 -0.014 0.000 2.594 263 A HA 0.596 4.936 4.320 0.032 0.000 0.296 263 A C -0.941 176.522 177.584 -0.202 0.000 1.056 263 A CA -0.173 51.741 52.037 -0.205 0.000 0.693 263 A CB 0.446 19.153 19.000 -0.488 0.000 1.278 263 A HN 2.025 nan 8.150 nan 0.000 0.408 264 I N -1.515 118.913 120.570 -0.237 0.000 3.042 264 I HA 0.891 5.080 4.170 0.032 0.000 0.310 264 I C -0.339 175.609 176.117 -0.280 0.000 1.117 264 I CA -0.941 60.213 61.300 -0.245 0.000 1.003 264 I CB 1.961 39.795 38.000 -0.276 0.000 1.228 264 I HN 0.726 nan 8.210 nan 0.000 0.443 265 R N 2.363 122.720 120.500 -0.239 0.000 2.445 265 R HA 0.505 4.864 4.340 0.032 0.000 0.308 265 R C -1.630 174.523 176.300 -0.246 0.000 0.961 265 R CA -0.605 55.381 56.100 -0.190 0.000 0.862 265 R CB 0.932 31.170 30.300 -0.104 0.000 1.144 265 R HN 0.690 nan 8.270 nan 0.000 0.447 266 Y N 3.648 123.826 120.300 -0.202 0.000 2.377 266 Y HA 0.225 4.794 4.550 0.032 0.000 0.330 266 Y C 0.481 176.226 175.900 -0.259 0.000 1.108 266 Y CA -0.081 57.811 58.100 -0.347 0.000 1.308 266 Y CB 1.139 39.199 38.460 -0.666 0.000 1.216 266 Y HN 0.286 nan 8.280 nan 0.000 0.518 267 V N 0.237 120.158 119.914 0.012 0.000 3.040 267 V HA 0.509 4.649 4.120 0.032 0.000 0.312 267 V C -0.576 175.587 176.094 0.115 0.000 1.115 267 V CA -1.407 60.914 62.300 0.035 0.000 0.998 267 V CB 2.081 33.912 31.823 0.013 0.000 1.042 267 V HN 0.702 nan 8.190 nan 0.000 0.433 268 N N 4.067 122.792 118.700 0.042 0.000 2.399 268 N HA 0.329 5.089 4.740 0.032 0.000 0.259 268 N C -1.361 174.129 175.510 -0.034 0.000 1.160 268 N CA -2.117 50.932 53.050 -0.001 0.000 0.946 268 N CB 1.265 39.729 38.487 -0.038 0.000 1.156 268 N HN 0.567 nan 8.380 nan 0.000 0.489 269 P HA -0.080 nan 4.420 nan 0.000 0.225 269 P C 0.770 178.061 177.300 -0.015 0.000 1.148 269 P CA 1.039 64.129 63.100 -0.016 0.000 0.779 269 P CB -0.100 31.617 31.700 0.029 0.000 0.780 270 T N -5.887 108.596 114.554 -0.118 0.000 3.148 270 T HA 0.104 4.473 4.350 0.032 0.000 0.253 270 T C 1.283 175.978 174.700 -0.009 0.000 1.134 270 T CA 1.034 63.104 62.100 -0.049 0.000 1.051 270 T CB -0.534 68.260 68.868 -0.123 0.000 0.959 270 T HN -0.005 nan 8.240 nan 0.000 0.525 271 T N -1.111 113.433 114.554 -0.017 0.000 3.211 271 T HA 0.439 4.809 4.350 0.032 0.000 0.261 271 T C 1.423 176.119 174.700 -0.007 0.000 0.880 271 T CA 0.444 62.536 62.100 -0.013 0.000 0.903 271 T CB -0.020 68.831 68.868 -0.028 0.000 1.264 271 T HN 0.546 nan 8.240 nan 0.000 0.532 272 G N 1.181 109.978 108.800 -0.005 0.000 2.179 272 G HA2 -0.160 3.819 3.960 0.032 0.000 0.260 272 G HA3 -0.160 3.819 3.960 0.032 0.000 0.260 272 G C 0.545 175.439 174.900 -0.010 0.000 0.977 272 G CA 0.440 45.537 45.100 -0.004 0.000 0.641 272 G HN 0.894 nan 8.290 nan 0.000 0.533 273 G N -0.755 108.036 108.800 -0.014 0.000 2.543 273 G HA2 0.513 4.492 3.960 0.032 0.000 0.267 273 G HA3 0.513 4.492 3.960 0.032 0.000 0.267 273 G C -0.336 174.552 174.900 -0.020 0.000 1.406 273 G CA 0.101 45.190 45.100 -0.018 0.000 1.048 273 G HN 0.191 nan 8.290 nan 0.000 0.548 274 D N -0.669 119.717 120.400 -0.024 0.000 2.360 274 D HA 0.120 4.779 4.640 0.032 0.000 0.242 274 D C 2.027 178.310 176.300 -0.028 0.000 1.184 274 D CA -0.045 53.937 54.000 -0.030 0.000 0.930 274 D CB 1.768 42.549 40.800 -0.032 0.000 1.161 274 D HN 0.115 nan 8.370 nan 0.000 0.447 275 V N -1.027 118.862 119.914 -0.042 0.000 2.407 275 V HA -0.087 4.053 4.120 0.032 0.000 0.248 275 V C 1.006 177.093 176.094 -0.011 0.000 1.055 275 V CA 1.267 63.547 62.300 -0.033 0.000 1.049 275 V CB -0.437 31.324 31.823 -0.104 0.000 0.662 275 V HN 0.400 nan 8.190 nan 0.000 0.455 276 M N -1.412 118.182 119.600 -0.010 0.000 2.618 276 M HA 0.458 4.958 4.480 0.032 0.000 0.281 276 M C -2.360 173.935 176.300 -0.008 0.000 1.267 276 M CA -1.629 53.673 55.300 0.003 0.000 0.845 276 M CB 2.335 34.953 32.600 0.031 0.000 1.732 276 M HN -0.266 nan 8.290 nan 0.000 0.461 277 P HA -0.091 nan 4.420 nan 0.000 0.219 277 P C 0.858 178.127 177.300 -0.052 0.000 1.146 277 P CA 1.375 64.460 63.100 -0.025 0.000 0.808 277 P CB 0.250 31.940 31.700 -0.016 0.000 0.779 278 T N -2.545 111.979 114.554 -0.050 0.000 2.958 278 T HA 0.283 4.653 4.350 0.032 0.000 0.256 278 T C 0.107 174.774 174.700 -0.054 0.000 0.983 278 T CA -0.033 62.005 62.100 -0.103 0.000 0.924 278 T CB 0.067 68.879 68.868 -0.092 0.000 1.136 278 T HN -0.153 nan 8.240 nan 0.000 0.506 279 L N 2.144 123.370 121.223 0.005 0.000 2.410 279 L HA 0.615 4.974 4.340 0.032 0.000 0.270 279 L C -0.438 176.436 176.870 0.007 0.000 0.983 279 L CA -1.081 53.791 54.840 0.054 0.000 0.822 279 L CB 2.371 44.534 42.059 0.173 0.000 1.285 279 L HN -0.047 nan 8.230 nan 0.000 0.409 280 R N 1.972 122.460 120.500 -0.019 0.000 2.407 280 R HA 0.687 5.046 4.340 0.032 0.000 0.303 280 R C -1.440 174.786 176.300 -0.123 0.000 0.981 280 R CA -0.256 55.805 56.100 -0.064 0.000 0.905 280 R CB 1.450 31.712 30.300 -0.062 0.000 1.099 280 R HN 0.688 nan 8.270 nan 0.000 0.459 281 C N 3.201 122.414 119.300 -0.146 0.000 2.417 281 C HA 0.550 5.030 4.460 0.032 0.000 0.324 281 C C -0.502 174.502 174.990 0.023 0.000 1.240 281 C CA -0.541 58.349 59.018 -0.212 0.000 1.632 281 C CB 1.226 28.765 27.740 -0.334 0.000 2.241 281 C HN 0.870 nan 8.230 nan 0.000 0.499 282 E N 0.479 120.618 120.200 -0.101 0.000 2.423 282 E HA 0.661 5.030 4.350 0.032 0.000 0.269 282 E C -1.725 174.940 176.600 0.107 0.000 0.948 282 E CA -0.577 55.811 56.400 -0.020 0.000 0.802 282 E CB 2.620 32.290 29.700 -0.051 0.000 1.339 282 E HN 0.550 nan 8.360 nan 0.000 0.445 283 F N 0.776 120.657 119.950 -0.115 0.000 2.588 283 F HA 0.356 4.903 4.527 0.033 0.000 0.318 283 F C -1.296 174.462 175.800 -0.069 0.000 1.155 283 F CA -0.422 57.596 58.000 0.029 0.000 0.967 283 F CB 1.364 40.414 39.000 0.083 0.000 1.236 283 F HN 0.457 nan 8.300 nan 0.000 0.455 284 H N 3.492 122.500 119.070 -0.103 0.000 2.524 284 H HA 0.577 5.152 4.556 0.032 0.000 0.353 284 H C -0.939 174.437 175.328 0.080 0.000 1.136 284 H CA -0.854 55.248 56.048 0.091 0.000 1.193 284 H CB 1.768 31.615 29.762 0.142 0.000 1.558 284 H HN 0.576 nan 8.280 nan 0.000 0.515 285 R N 3.225 123.905 120.500 0.300 0.000 2.435 285 R HA 0.375 4.734 4.340 0.032 0.000 0.308 285 R C -1.797 174.624 176.300 0.202 0.000 0.975 285 R CA -0.818 55.444 56.100 0.270 0.000 0.867 285 R CB 0.344 30.830 30.300 0.310 0.000 1.171 285 R HN 0.355 nan 8.270 nan 0.000 0.470 286 L N 4.098 125.414 121.223 0.155 0.000 2.275 286 L HA 0.469 4.828 4.340 0.032 0.000 0.288 286 L C 0.605 177.565 176.870 0.150 0.000 1.046 286 L CA -0.427 54.476 54.840 0.105 0.000 0.805 286 L CB 1.223 43.319 42.059 0.061 0.000 1.193 286 L HN 0.494 nan 8.230 nan 0.000 0.426 287 R N 1.808 122.378 120.500 0.118 0.000 2.698 287 R HA 0.231 4.591 4.340 0.032 0.000 0.266 287 R C 0.023 176.375 176.300 0.087 0.000 1.026 287 R CA -0.069 56.092 56.100 0.103 0.000 1.102 287 R CB 0.400 30.748 30.300 0.081 0.000 0.978 287 R HN 0.786 nan 8.270 nan 0.000 0.436 288 A N 1.187 124.052 122.820 0.074 0.000 2.567 288 A HA 0.312 4.652 4.320 0.032 0.000 0.240 288 A C 1.354 178.950 177.584 0.020 0.000 1.053 288 A CA 0.910 52.971 52.037 0.040 0.000 0.755 288 A CB -0.234 18.783 19.000 0.030 0.000 0.978 288 A HN 0.921 nan 8.150 nan 0.000 0.507 289 G N 1.934 110.731 108.800 -0.005 0.000 2.199 289 G HA2 -0.219 3.760 3.960 0.032 0.000 0.254 289 G HA3 -0.219 3.760 3.960 0.032 0.000 0.254 289 G C 0.512 175.410 174.900 -0.004 0.000 0.982 289 G CA 0.503 45.596 45.100 -0.012 0.000 0.632 289 G HN 1.227 nan 8.290 nan 0.000 0.529 290 T N 2.344 116.906 114.554 0.013 0.000 2.916 290 T HA 0.462 4.831 4.350 0.032 0.000 0.303 290 T C 0.050 174.751 174.700 0.002 0.000 1.025 290 T CA 0.608 62.718 62.100 0.017 0.000 1.142 290 T CB 0.845 69.731 68.868 0.031 0.000 0.947 290 T HN 0.483 nan 8.240 nan 0.000 0.544 291 E N 1.757 121.954 120.200 -0.005 0.000 2.216 291 E HA 0.333 4.702 4.350 0.032 0.000 0.260 291 E C -0.060 176.527 176.600 -0.021 0.000 0.880 291 E CA -0.921 55.467 56.400 -0.019 0.000 0.765 291 E CB 1.135 30.815 29.700 -0.033 0.000 1.174 291 E HN 0.659 nan 8.360 nan 0.000 0.417 292 T N -0.317 114.217 114.554 -0.033 0.000 2.898 292 T HA 0.403 4.772 4.350 0.032 0.000 0.301 292 T C 0.528 175.161 174.700 -0.111 0.000 1.049 292 T CA -0.598 61.478 62.100 -0.039 0.000 1.095 292 T CB 1.145 69.981 68.868 -0.053 0.000 0.976 292 T HN 0.511 nan 8.240 nan 0.000 0.539 293 A N 2.994 125.742 122.820 -0.120 0.000 2.440 293 A HA 0.474 4.813 4.320 0.032 0.000 0.251 293 A C 0.933 178.344 177.584 -0.288 0.000 1.089 293 A CA -0.577 51.363 52.037 -0.162 0.000 0.779 293 A CB -0.463 18.462 19.000 -0.125 0.000 1.022 293 A HN 0.951 nan 8.150 nan 0.000 0.492 294 T N 3.091 117.482 114.554 -0.271 0.000 2.867 294 T HA 0.358 4.727 4.350 0.032 0.000 0.297 294 T C 0.405 174.841 174.700 -0.440 0.000 0.989 294 T CA 0.501 62.387 62.100 -0.358 0.000 1.159 294 T CB -0.168 68.555 68.868 -0.241 0.000 0.928 294 T HN 0.730 nan 8.240 nan 0.000 0.538 295 R N 2.541 122.634 120.500 -0.679 0.000 2.670 295 R HA 0.525 4.884 4.340 0.032 0.000 0.289 295 R C -0.981 175.029 176.300 -0.484 0.000 0.965 295 R CA -1.073 54.683 56.100 -0.573 0.000 0.899 295 R CB 1.315 31.310 30.300 -0.508 0.000 1.173 295 R HN 0.360 nan 8.270 nan 0.000 0.456 296 N N 1.951 120.345 118.700 -0.510 0.000 2.419 296 N HA 0.207 4.966 4.740 0.032 0.000 0.277 296 N C -1.151 174.085 175.510 -0.456 0.000 1.006 296 N CA -0.441 52.130 53.050 -0.799 0.000 0.923 296 N CB 2.060 39.462 38.487 -1.808 0.000 1.140 296 N HN 0.579 nan 8.380 nan 0.000 0.488 297 E N 0.772 120.978 120.200 0.009 0.000 2.275 297 E HA 0.274 4.643 4.350 0.032 0.000 0.270 297 E C -0.676 176.214 176.600 0.482 0.000 0.882 297 E CA -0.741 55.856 56.400 0.328 0.000 0.758 297 E CB 2.659 32.540 29.700 0.302 0.000 1.195 297 E HN 0.142 nan 8.360 nan 0.000 0.419 298 V N 2.755 122.956 119.914 0.477 0.000 2.673 298 V HA 0.365 4.504 4.120 0.032 0.000 0.303 298 V C 0.791 177.009 176.094 0.206 0.000 1.046 298 V CA 1.461 63.949 62.300 0.312 0.000 1.126 298 V CB 0.424 32.359 31.823 0.187 0.000 0.934 298 V HN 0.950 nan 8.190 nan 0.000 0.487 299 G N 4.395 113.291 108.800 0.160 0.000 2.795 299 G HA2 -0.079 3.900 3.960 0.032 0.000 0.664 299 G HA3 -0.079 3.900 3.960 0.032 0.000 0.664 299 G C -0.289 174.660 174.900 0.082 0.000 1.381 299 G CA -0.358 44.803 45.100 0.102 0.000 0.853 299 G HN 1.518 nan 8.290 nan 0.000 0.545 300 S N -0.885 114.832 115.700 0.029 0.000 2.565 300 S HA 0.892 5.382 4.470 0.032 0.000 0.290 300 S C 0.197 174.723 174.600 -0.124 0.000 1.150 300 S CA 0.483 58.672 58.200 -0.018 0.000 1.058 300 S CB 1.992 65.190 63.200 -0.003 0.000 1.032 300 S HN 1.899 nan 8.310 nan 0.000 0.510 301 T N -0.672 113.751 114.554 -0.218 0.000 2.924 301 T HA 0.748 5.117 4.350 0.032 0.000 0.291 301 T C -0.704 173.673 174.700 -0.538 0.000 1.045 301 T CA -0.825 61.009 62.100 -0.444 0.000 1.015 301 T CB 1.331 69.839 68.868 -0.600 0.000 1.103 301 T HN 0.602 nan 8.240 nan 0.000 0.496 302 V N 1.593 120.958 119.914 -0.915 0.000 2.577 302 V HA 0.573 4.712 4.120 0.032 0.000 0.303 302 V C -1.237 174.201 176.094 -1.093 0.000 1.042 302 V CA -0.830 60.901 62.300 -0.947 0.000 0.872 302 V CB 1.327 32.488 31.823 -1.102 0.000 0.998 302 V HN 0.874 nan 8.190 nan 0.000 0.423 303 F N 2.442 121.774 119.950 -1.031 0.000 2.507 303 F HA 0.642 5.187 4.527 0.030 0.000 0.327 303 F C 0.275 175.770 175.800 -0.508 0.000 1.068 303 F CA -0.339 57.126 58.000 -0.891 0.000 0.965 303 F CB 1.878 40.071 39.000 -1.344 0.000 1.192 303 F HN 0.308 nan 8.300 nan 0.000 0.476 304 Q N 2.161 121.978 119.800 0.029 0.000 2.304 304 Q HA 0.381 4.740 4.340 0.032 0.000 0.270 304 Q C -1.553 174.542 176.000 0.158 0.000 1.035 304 Q CA -0.684 55.225 55.803 0.175 0.000 0.781 304 Q CB 2.515 31.470 28.738 0.362 0.000 1.261 304 Q HN 0.497 nan 8.270 nan 0.000 0.444 305 V N 5.918 125.923 119.914 0.150 0.000 2.439 305 V HA 0.038 4.177 4.120 0.032 0.000 0.271 305 V C 0.881 177.055 176.094 0.133 0.000 1.040 305 V CA 0.392 62.756 62.300 0.107 0.000 1.002 305 V CB 0.094 32.035 31.823 0.197 0.000 1.000 305 V HN 0.793 nan 8.190 nan 0.000 0.477 306 F N 3.545 123.516 119.950 0.036 0.000 2.262 306 F HA 0.299 4.845 4.527 0.032 0.000 0.292 306 F C 0.987 176.808 175.800 0.035 0.000 1.081 306 F CA 0.730 58.786 58.000 0.092 0.000 1.355 306 F CB 0.584 39.769 39.000 0.309 0.000 1.069 306 F HN 0.532 nan 8.300 nan 0.000 0.506 307 E N -0.348 119.904 120.200 0.087 0.000 2.352 307 E HA 0.499 4.869 4.350 0.032 0.000 0.280 307 E C -0.328 176.405 176.600 0.221 0.000 0.930 307 E CA 0.055 56.470 56.400 0.026 0.000 0.765 307 E CB 1.563 31.304 29.700 0.067 0.000 1.219 307 E HN 0.565 nan 8.360 nan 0.000 0.434 308 G N 1.188 110.092 108.800 0.172 0.000 2.660 308 G HA2 0.444 4.423 3.960 0.032 0.000 0.247 308 G HA3 0.444 4.423 3.960 0.032 0.000 0.247 308 G C -0.817 174.215 174.900 0.219 0.000 1.328 308 G CA -0.128 45.100 45.100 0.213 0.000 0.884 308 G HN 1.237 nan 8.290 nan 0.000 0.531 309 A N -1.450 121.390 122.820 0.033 0.000 2.587 309 A HA 1.241 5.581 4.320 0.032 0.000 0.293 309 A C 0.539 177.634 177.584 -0.815 0.000 1.087 309 A CA 0.938 52.851 52.037 -0.208 0.000 0.692 309 A CB 1.309 20.249 19.000 -0.099 0.000 1.291 309 A HN 2.843 nan 8.150 nan 0.000 0.407 310 G N -1.022 107.189 108.800 -0.982 0.000 2.539 310 G HA2 0.806 4.785 3.960 0.032 0.000 0.138 310 G HA3 0.806 4.785 3.960 0.032 0.000 0.138 310 G C -0.653 173.956 174.900 -0.485 0.000 1.148 310 G CA 0.519 45.034 45.100 -0.975 0.000 1.057 310 G HN 2.374 nan 8.290 nan 0.000 0.511 311 A N -1.454 121.187 122.820 -0.298 0.000 2.612 311 A HA 0.822 5.161 4.320 0.032 0.000 0.293 311 A C -0.941 176.586 177.584 -0.096 0.000 1.075 311 A CA 0.130 52.090 52.037 -0.129 0.000 0.680 311 A CB 1.181 20.097 19.000 -0.141 0.000 1.279 311 A HN 2.020 nan 8.150 nan 0.000 0.411 312 V N -0.916 118.859 119.914 -0.232 0.000 2.732 312 V HA 0.850 4.989 4.120 0.032 0.000 0.310 312 V C -0.280 175.691 176.094 -0.204 0.000 1.053 312 V CA -0.850 61.257 62.300 -0.322 0.000 0.957 312 V CB 1.393 32.752 31.823 -0.773 0.000 1.018 312 V HN 0.785 nan 8.190 nan 0.000 0.452 313 V N 4.420 124.260 119.914 -0.123 0.000 2.409 313 V HA 0.602 4.741 4.120 0.032 0.000 0.291 313 V C -0.194 175.883 176.094 -0.028 0.000 1.020 313 V CA -0.284 61.969 62.300 -0.078 0.000 0.848 313 V CB 1.412 33.198 31.823 -0.063 0.000 0.990 313 V HN 0.921 nan 8.190 nan 0.000 0.430 314 M N 3.507 123.089 119.600 -0.030 0.000 2.267 314 M HA 0.476 4.975 4.480 0.032 0.000 0.289 314 M C 0.201 176.505 176.300 0.006 0.000 1.043 314 M CA -0.517 54.797 55.300 0.023 0.000 0.928 314 M CB 1.759 34.378 32.600 0.031 0.000 1.613 314 M HN 0.735 nan 8.290 nan 0.000 0.450 315 N N 1.617 120.322 118.700 0.009 0.000 2.735 315 N HA -0.202 4.558 4.740 0.032 0.000 0.248 315 N C 0.754 176.255 175.510 -0.015 0.000 1.083 315 N CA 0.655 53.704 53.050 -0.002 0.000 0.703 315 N CB -0.806 37.690 38.487 0.016 0.000 1.005 315 N HN 1.236 nan 8.380 nan 0.000 0.550 316 G N -0.806 107.977 108.800 -0.028 0.000 2.189 316 G HA2 -0.359 3.620 3.960 0.032 0.000 0.267 316 G HA3 -0.359 3.620 3.960 0.032 0.000 0.267 316 G C -0.175 174.704 174.900 -0.036 0.000 0.975 316 G CA 0.922 46.002 45.100 -0.034 0.000 0.644 316 G HN 0.597 nan 8.290 nan 0.000 0.537 317 E N 0.978 121.156 120.200 -0.036 0.000 2.175 317 E HA 0.503 4.872 4.350 0.032 0.000 0.278 317 E C -0.218 176.344 176.600 -0.064 0.000 0.969 317 E CA -0.314 56.059 56.400 -0.044 0.000 0.796 317 E CB 1.164 30.841 29.700 -0.038 0.000 1.104 317 E HN 0.179 nan 8.360 nan 0.000 0.395 318 T N 2.021 116.534 114.554 -0.069 0.000 2.882 318 T HA 0.404 4.773 4.350 0.032 0.000 0.287 318 T C -0.239 174.403 174.700 -0.097 0.000 0.992 318 T CA -0.537 61.511 62.100 -0.086 0.000 1.076 318 T CB 1.240 70.062 68.868 -0.077 0.000 0.961 318 T HN 0.307 nan 8.240 nan 0.000 0.490 319 T N 3.226 117.706 114.554 -0.123 0.000 2.991 319 T HA 0.336 4.705 4.350 0.032 0.000 0.303 319 T C -0.412 174.220 174.700 -0.114 0.000 1.015 319 T CA -0.978 61.051 62.100 -0.120 0.000 1.007 319 T CB 1.299 70.078 68.868 -0.149 0.000 1.034 319 T HN 0.381 nan 8.240 nan 0.000 0.446 320 K N 2.330 122.680 120.400 -0.083 0.000 2.298 320 K HA 0.501 4.840 4.320 0.032 0.000 0.280 320 K C -0.872 175.708 176.600 -0.034 0.000 1.032 320 K CA -0.752 55.490 56.287 -0.074 0.000 0.958 320 K CB 0.775 33.236 32.500 -0.066 0.000 0.978 320 K HN 0.178 nan 8.250 nan 0.000 0.472 321 L N 2.355 123.569 121.223 -0.015 0.000 2.362 321 L HA 0.411 4.770 4.340 0.032 0.000 0.271 321 L C -0.346 176.588 176.870 0.107 0.000 1.002 321 L CA -0.468 54.430 54.840 0.096 0.000 0.818 321 L CB 1.689 43.887 42.059 0.232 0.000 1.298 321 L HN 0.626 nan 8.230 nan 0.000 0.420 322 E N 0.870 121.165 120.200 0.159 0.000 2.410 322 E HA 0.384 4.753 4.350 0.032 0.000 0.269 322 E C -1.216 175.483 176.600 0.166 0.000 0.937 322 E CA -0.878 55.604 56.400 0.136 0.000 0.793 322 E CB 1.560 31.325 29.700 0.108 0.000 1.314 322 E HN 0.364 nan 8.360 nan 0.000 0.447 323 K N 0.554 121.018 120.400 0.107 0.000 2.472 323 K HA 0.225 4.564 4.320 0.032 0.000 0.280 323 K C 0.604 177.156 176.600 -0.079 0.000 1.028 323 K CA 1.401 57.694 56.287 0.011 0.000 1.045 323 K CB -0.396 32.071 32.500 -0.055 0.000 0.902 323 K HN 0.663 nan 8.250 nan 0.000 0.478 324 G N 3.207 111.880 108.800 -0.213 0.000 2.279 324 G HA2 -0.219 3.760 3.960 0.032 0.000 0.223 324 G HA3 -0.219 3.760 3.960 0.032 0.000 0.223 324 G C -0.416 174.524 174.900 0.068 0.000 1.015 324 G CA 0.065 44.866 45.100 -0.499 0.000 0.621 324 G HN 0.729 nan 8.290 nan 0.000 0.506 325 D N 1.224 121.772 120.400 0.245 0.000 2.400 325 D HA 0.532 5.192 4.640 0.032 0.000 0.238 325 D C 0.926 177.435 176.300 0.348 0.000 1.157 325 D CA 0.720 54.931 54.000 0.352 0.000 0.889 325 D CB 0.487 41.476 40.800 0.315 0.000 1.199 325 D HN 0.412 nan 8.370 nan 0.000 0.436 326 M N 1.132 120.974 119.600 0.404 0.000 2.530 326 M HA 0.541 5.041 4.480 0.032 0.000 0.307 326 M C -0.938 175.644 176.300 0.470 0.000 1.161 326 M CA -0.986 54.515 55.300 0.334 0.000 0.903 326 M CB 1.866 34.628 32.600 0.271 0.000 1.711 326 M HN 0.352 nan 8.290 nan 0.000 0.451 327 F N 0.185 120.275 119.950 0.234 0.000 2.643 327 F HA 0.919 5.464 4.527 0.031 0.000 0.314 327 F C -1.634 174.262 175.800 0.160 0.000 1.096 327 F CA -1.342 56.792 58.000 0.224 0.000 0.953 327 F CB 1.079 40.134 39.000 0.091 0.000 1.345 327 F HN 0.324 nan 8.300 nan 0.000 0.468 328 V N 2.157 122.269 119.914 0.330 0.000 2.604 328 V HA 0.775 4.914 4.120 0.032 0.000 0.305 328 V C -1.586 174.617 176.094 0.183 0.000 1.043 328 V CA -0.734 61.648 62.300 0.138 0.000 0.888 328 V CB 1.961 33.903 31.823 0.198 0.000 0.995 328 V HN 0.817 nan 8.190 nan 0.000 0.429 329 V N 9.184 129.129 119.914 0.052 0.000 2.275 329 V HA 0.437 4.576 4.120 0.032 0.000 0.272 329 V C -2.060 174.063 176.094 0.048 0.000 1.028 329 V CA -1.495 60.838 62.300 0.054 0.000 0.810 329 V CB 1.063 32.827 31.823 -0.098 0.000 1.043 329 V HN 0.835 nan 8.190 nan 0.000 0.453 330 P HA 0.049 nan 4.420 nan 0.000 0.271 330 P C 0.328 177.708 177.300 0.132 0.000 1.244 330 P CA 0.094 63.256 63.100 0.103 0.000 0.793 330 P CB 0.613 32.384 31.700 0.118 0.000 0.984 331 S N 0.487 116.278 115.700 0.151 0.000 2.558 331 S HA -0.057 4.433 4.470 0.032 0.000 0.288 331 S C 0.651 175.445 174.600 0.323 0.000 1.318 331 S CA -0.098 58.232 58.200 0.217 0.000 1.056 331 S CB -0.998 62.312 63.200 0.184 0.000 0.853 331 S HN 0.723 nan 8.310 nan 0.000 0.505 332 W N 2.226 123.576 121.300 0.083 0.000 2.902 332 W HA -0.252 4.410 4.660 0.003 0.000 0.278 332 W C -0.606 175.940 176.519 0.044 0.000 1.066 332 W CA 0.469 57.843 57.345 0.048 0.000 0.570 332 W CB -1.475 27.993 29.460 0.012 0.000 2.092 332 W HN 0.490 nan 8.180 nan 0.000 1.423 333 V N 2.681 122.655 119.914 0.100 0.000 2.470 333 V HA 0.109 4.248 4.120 0.032 0.000 0.276 333 V C -1.419 174.693 176.094 0.029 0.000 1.040 333 V CA -0.613 61.719 62.300 0.054 0.000 1.008 333 V CB 0.776 32.667 31.823 0.114 0.000 0.990 333 V HN -0.163 nan 8.190 nan 0.000 0.477 334 P HA 0.123 nan 4.420 nan 0.000 0.271 334 P C -0.679 176.637 177.300 0.026 0.000 1.226 334 P CA 0.011 63.033 63.100 -0.130 0.000 0.765 334 P CB 0.305 31.894 31.700 -0.185 0.000 0.835 335 W N 2.006 123.236 121.300 -0.116 0.000 2.950 335 W HA 0.684 5.368 4.660 0.040 0.000 0.340 335 W C -1.251 175.210 176.519 -0.096 0.000 1.139 335 W CA -1.200 56.091 57.345 -0.090 0.000 1.188 335 W CB 1.144 30.583 29.460 -0.035 0.000 1.426 335 W HN 0.443 nan 8.180 nan 0.000 0.531 336 S N 2.129 117.862 115.700 0.055 0.000 2.588 336 S HA 0.794 5.283 4.470 0.032 0.000 0.275 336 S C -1.561 173.090 174.600 0.085 0.000 1.130 336 S CA -0.936 57.218 58.200 -0.077 0.000 0.855 336 S CB 2.196 65.308 63.200 -0.147 0.000 1.116 336 S HN 0.555 nan 8.310 nan 0.000 0.472 337 L N 1.287 122.552 121.223 0.070 0.000 2.334 337 L HA 0.600 4.959 4.340 0.032 0.000 0.273 337 L C -0.448 176.455 176.870 0.055 0.000 1.013 337 L CA -0.652 54.236 54.840 0.079 0.000 0.816 337 L CB 1.964 44.074 42.059 0.085 0.000 1.278 337 L HN 0.747 nan 8.230 nan 0.000 0.431 338 Q N 1.868 121.704 119.800 0.060 0.000 2.321 338 Q HA 0.639 4.998 4.340 0.032 0.000 0.270 338 Q C -0.914 175.033 176.000 -0.089 0.000 1.032 338 Q CA -0.590 55.204 55.803 -0.016 0.000 0.784 338 Q CB 2.691 31.387 28.738 -0.071 0.000 1.264 338 Q HN 0.706 nan 8.270 nan 0.000 0.448 339 A N 2.064 124.846 122.820 -0.063 0.000 2.260 339 A HA 0.229 4.569 4.320 0.032 0.000 0.314 339 A C 0.528 177.982 177.584 -0.216 0.000 1.257 339 A CA -0.442 51.482 52.037 -0.188 0.000 0.871 339 A CB 0.751 19.811 19.000 0.100 0.000 1.166 339 A HN 0.993 nan 8.150 nan 0.000 0.522 340 E N 2.331 122.318 120.200 -0.355 0.000 2.014 340 E HA -0.073 4.296 4.350 0.032 0.000 0.190 340 E C 1.175 177.702 176.600 -0.122 0.000 0.980 340 E CA 1.612 57.886 56.400 -0.210 0.000 0.807 340 E CB 0.018 29.581 29.700 -0.229 0.000 0.770 340 E HN 0.794 nan 8.360 nan 0.000 0.451 341 T N -1.664 112.821 114.554 -0.116 0.000 2.902 341 T HA 0.139 4.509 4.350 0.032 0.000 0.287 341 T C 0.194 174.924 174.700 0.051 0.000 1.048 341 T CA -0.810 61.281 62.100 -0.016 0.000 0.941 341 T CB 0.742 69.615 68.868 0.009 0.000 1.432 341 T HN 0.230 nan 8.240 nan 0.000 0.586 342 Q N 0.132 119.997 119.800 0.108 0.000 2.300 342 Q HA 0.187 4.547 4.340 0.032 0.000 0.280 342 Q C -1.603 174.574 176.000 0.296 0.000 1.033 342 Q CA -0.286 55.626 55.803 0.182 0.000 0.903 342 Q CB 0.022 28.865 28.738 0.175 0.000 1.195 342 Q HN 0.555 nan 8.270 nan 0.000 0.386 343 F N 4.353 124.367 119.950 0.107 0.000 2.434 343 F HA 0.362 4.907 4.527 0.031 0.000 0.355 343 F C -1.382 174.510 175.800 0.153 0.000 1.115 343 F CA -1.534 56.527 58.000 0.103 0.000 1.010 343 F CB 1.326 40.352 39.000 0.043 0.000 1.234 343 F HN 0.589 nan 8.300 nan 0.000 0.439 344 D N 6.075 126.607 120.400 0.219 0.000 2.303 344 D HA 0.478 5.138 4.640 0.032 0.000 0.236 344 D C -0.817 175.419 176.300 -0.106 0.000 1.068 344 D CA -0.022 54.099 54.000 0.202 0.000 0.830 344 D CB 1.720 42.910 40.800 0.650 0.000 1.109 344 D HN 0.191 nan 8.370 nan 0.000 0.496 345 L N 2.458 123.416 121.223 -0.442 0.000 2.386 345 L HA 0.480 4.839 4.340 0.032 0.000 0.271 345 L C -0.540 175.875 176.870 -0.758 0.000 0.993 345 L CA -0.918 53.681 54.840 -0.402 0.000 0.819 345 L CB 1.379 43.324 42.059 -0.190 0.000 1.294 345 L HN 0.311 nan 8.230 nan 0.000 0.414 346 F N 4.073 123.670 119.950 -0.588 0.000 2.397 346 F HA 0.640 5.187 4.527 0.034 0.000 0.331 346 F C -0.029 175.533 175.800 -0.396 0.000 1.090 346 F CA -0.437 57.228 58.000 -0.559 0.000 1.065 346 F CB 1.033 39.593 39.000 -0.732 0.000 1.184 346 F HN 0.493 nan 8.300 nan 0.000 0.499 347 R N 6.149 125.813 120.500 -1.392 0.000 2.564 347 R HA 0.450 4.809 4.340 0.032 0.000 0.284 347 R C -2.101 173.498 176.300 -1.169 0.000 1.031 347 R CA -0.555 54.745 56.100 -1.334 0.000 0.904 347 R CB 1.462 30.983 30.300 -1.298 0.000 1.199 347 R HN 0.689 nan 8.270 nan 0.000 0.443 348 F N 0.447 119.775 119.950 -1.037 0.000 2.603 348 F HA 0.802 5.350 4.527 0.034 0.000 0.317 348 F C -0.759 174.803 175.800 -0.396 0.000 1.066 348 F CA -0.971 56.651 58.000 -0.630 0.000 0.941 348 F CB 1.852 40.610 39.000 -0.404 0.000 1.291 348 F HN 0.520 nan 8.300 nan 0.000 0.472 349 S N -0.659 114.949 115.700 -0.153 0.000 2.643 349 S HA 0.413 4.902 4.470 0.032 0.000 0.270 349 S C -1.026 173.549 174.600 -0.042 0.000 1.166 349 S CA -0.362 57.738 58.200 -0.167 0.000 0.815 349 S CB 1.416 64.498 63.200 -0.198 0.000 1.139 349 S HN 0.796 nan 8.310 nan 0.000 0.472 350 D N 0.097 120.472 120.400 -0.042 0.000 2.342 350 D HA 0.389 5.048 4.640 0.032 0.000 0.221 350 D C 1.586 177.866 176.300 -0.034 0.000 1.101 350 D CA 0.247 54.226 54.000 -0.034 0.000 0.837 350 D CB -0.089 40.696 40.800 -0.025 0.000 0.938 350 D HN 0.652 nan 8.370 nan 0.000 0.508 351 A N 1.561 124.367 122.820 -0.023 0.000 1.917 351 A HA -0.129 4.210 4.320 0.032 0.000 0.219 351 A C -0.026 177.554 177.584 -0.007 0.000 1.182 351 A CA 1.279 53.316 52.037 0.000 0.000 0.633 351 A CB -1.533 17.468 19.000 0.003 0.000 0.819 351 A HN 0.275 nan 8.150 nan 0.000 0.448 352 P HA -0.178 nan 4.420 nan 0.000 0.216 352 P C 1.397 178.669 177.300 -0.047 0.000 1.150 352 P CA 1.127 64.205 63.100 -0.036 0.000 0.843 352 P CB -0.166 31.506 31.700 -0.047 0.000 0.787 353 I N -1.939 118.581 120.570 -0.083 0.000 2.142 353 I HA -0.245 3.944 4.170 0.032 0.000 0.240 353 I C 2.230 178.355 176.117 0.014 0.000 1.078 353 I CA 1.540 62.778 61.300 -0.103 0.000 1.343 353 I CB -0.859 37.001 38.000 -0.233 0.000 1.046 353 I HN -0.053 nan 8.210 nan 0.000 0.405 354 M N 0.491 120.122 119.600 0.052 0.000 2.108 354 M HA -0.218 4.281 4.480 0.032 0.000 0.261 354 M C 2.105 178.464 176.300 0.098 0.000 1.066 354 M CA 1.811 57.193 55.300 0.137 0.000 1.107 354 M CB -1.400 31.276 32.600 0.126 0.000 1.356 354 M HN 0.276 nan 8.290 nan 0.000 0.406 355 E N 0.205 120.432 120.200 0.045 0.000 2.072 355 E HA -0.050 4.319 4.350 0.032 0.000 0.190 355 E C 2.110 178.703 176.600 -0.012 0.000 0.982 355 E CA 1.105 57.516 56.400 0.018 0.000 0.803 355 E CB -0.133 29.574 29.700 0.012 0.000 0.755 355 E HN 0.521 nan 8.360 nan 0.000 0.453 356 A N 0.653 123.463 122.820 -0.016 0.000 2.024 356 A HA -0.120 4.219 4.320 0.032 0.000 0.220 356 A C 1.808 179.359 177.584 -0.055 0.000 1.164 356 A CA 1.047 53.066 52.037 -0.030 0.000 0.643 356 A CB -0.247 18.737 19.000 -0.026 0.000 0.806 356 A HN 0.168 nan 8.150 nan 0.000 0.451 357 L N -1.240 119.942 121.223 -0.069 0.000 2.910 357 L HA 0.173 4.533 4.340 0.032 0.000 0.252 357 L C 0.544 177.162 176.870 -0.420 0.000 1.195 357 L CA 0.113 54.838 54.840 -0.191 0.000 1.003 357 L CB 0.118 42.132 42.059 -0.076 0.000 1.328 357 L HN 0.221 nan 8.230 nan 0.000 0.540 358 S N -0.504 115.059 115.700 -0.227 0.000 3.521 358 S HA -0.222 4.267 4.470 0.032 0.000 0.328 358 S C 0.747 175.226 174.600 -0.202 0.000 1.165 358 S CA 0.951 59.029 58.200 -0.202 0.000 0.941 358 S CB -1.744 61.326 63.200 -0.216 0.000 0.951 358 S HN 0.488 nan 8.310 nan 0.000 0.539 359 F N -0.593 119.360 119.950 0.004 0.000 2.749 359 F HA 0.330 4.874 4.527 0.029 0.000 0.300 359 F C 1.249 177.050 175.800 0.003 0.000 1.103 359 F CA -0.488 57.511 58.000 -0.002 0.000 1.342 359 F CB 0.190 39.193 39.000 0.006 0.000 1.098 359 F HN 0.276 nan 8.300 nan 0.000 0.586 360 M N 1.658 121.364 119.600 0.176 0.000 2.248 360 M HA 0.147 4.646 4.480 0.032 0.000 0.345 360 M C -0.124 176.250 176.300 0.123 0.000 1.243 360 M CA 0.530 55.914 55.300 0.141 0.000 1.090 360 M CB 0.079 32.742 32.600 0.104 0.000 1.683 360 M HN 0.074 nan 8.290 nan 0.000 0.450 361 R N 1.786 122.381 120.500 0.157 0.000 2.668 361 R HA 0.675 5.034 4.340 0.032 0.000 0.272 361 R C -1.561 174.947 176.300 0.347 0.000 1.019 361 R CA -0.494 55.712 56.100 0.177 0.000 0.894 361 R CB 1.891 32.223 30.300 0.053 0.000 1.228 361 R HN 0.713 nan 8.270 nan 0.000 0.460 362 T N 2.752 117.492 114.554 0.310 0.000 2.928 362 T HA 0.318 4.687 4.350 0.032 0.000 0.296 362 T C -1.479 173.334 174.700 0.190 0.000 1.000 362 T CA -0.614 61.637 62.100 0.252 0.000 0.989 362 T CB 1.397 70.345 68.868 0.133 0.000 1.005 362 T HN 0.434 nan 8.240 nan 0.000 0.442 363 K N 3.967 124.392 120.400 0.041 0.000 2.323 363 K HA 0.688 5.027 4.320 0.032 0.000 0.259 363 K C -1.146 175.362 176.600 -0.152 0.000 0.947 363 K CA -0.686 55.573 56.287 -0.046 0.000 0.819 363 K CB 0.818 33.276 32.500 -0.070 0.000 1.109 363 K HN 0.534 nan 8.250 nan 0.000 0.429 364 I N 3.682 124.189 120.570 -0.105 0.000 2.406 364 I HA 0.137 4.327 4.170 0.032 0.000 0.290 364 I C 1.183 177.227 176.117 -0.120 0.000 0.999 364 I CA -0.629 60.587 61.300 -0.138 0.000 1.124 364 I CB 1.923 39.864 38.000 -0.099 0.000 1.289 364 I HN 0.784 nan 8.210 nan 0.000 0.441 365 E N 4.632 124.742 120.200 -0.150 0.000 2.110 365 E HA -0.149 4.221 4.350 0.032 0.000 0.193 365 E C 1.869 178.421 176.600 -0.081 0.000 0.988 365 E CA 1.382 57.712 56.400 -0.117 0.000 0.804 365 E CB 0.236 29.855 29.700 -0.134 0.000 0.745 365 E HN 0.951 nan 8.360 nan 0.000 0.458 366 G N -0.183 108.570 108.800 -0.078 0.000 2.708 366 G HA2 -0.192 3.787 3.960 0.032 0.000 0.210 366 G HA3 -0.192 3.787 3.960 0.032 0.000 0.210 366 G C 0.894 175.771 174.900 -0.039 0.000 1.141 366 G CA 0.943 46.011 45.100 -0.053 0.000 0.788 366 G HN 0.254 nan 8.290 nan 0.000 0.531 367 Q N -1.380 118.396 119.800 -0.040 0.000 7.537 367 Q HA -0.197 4.163 4.340 0.032 0.000 0.353 367 Q C 1.013 176.998 176.000 -0.024 0.000 1.313 367 Q CA 1.553 57.340 55.803 -0.026 0.000 0.514 367 Q CB -1.326 27.401 28.738 -0.017 0.000 0.166 367 Q HN 0.427 nan 8.270 nan 0.000 0.857 368 K N 0.000 120.386 120.400 -0.024 0.000 2.780 368 K HA 0.000 4.339 4.320 0.032 0.000 0.191 368 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 368 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543