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 1iid_1_A DATA FIRST_RESID 34 DATA SEQUENCE AMKDHKFWRT QPVKDFDEKV VEEGPIDKPK TPEDISDKPL PLLSSFEWCS DATA SEQUENCE IDVDNKKQLE DVFVLLNENY VEDRDAGFRF NYTKEFFNWA LKSPGWKKDW DATA SEQUENCE HIGVRVKETQ KLVAFISAIP VTLGVRGKQV PSVEINFLCV HKQLRSKRLT DATA SEQUENCE PVLIKEITRR VNKCDIWHAL YTAGIVLPAP VSTCRYTHRP LNWKKLYEVD DATA SEQUENCE FTGLPDGHTE EDMIAENALP AKTKTAGLRK LKKEDIDQVF ELFKRYQSRF DATA SEQUENCE ELIQIFTKEE FEHNFIGEES LPLDKQVIFS YVVEQPDGKI TDFFSFYSLP DATA SEQUENCE FTILNNTKYK DLGIGYLYYY ATDADFQFKD RFDPKATKAL KTRLCELIYD DATA SEQUENCE ACILAKNANM DVFNALTSQD NTLFLDDLKF GPGDGFLNFY LFNYRAKPIT DATA SEQUENCE GGLNPDNSND IKRRSNVGVV ML 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.567 177.584 -0.028 0.000 1.274 34 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 34 A CB 0.000 18.922 19.000 -0.131 0.000 0.831 35 M N -0.209 119.346 119.600 -0.075 0.000 2.394 35 M HA 0.143 4.625 4.480 0.004 0.000 0.266 35 M C 1.915 178.404 176.300 0.314 0.000 1.098 35 M CA 1.897 57.235 55.300 0.063 0.000 1.149 35 M CB 0.396 32.977 32.600 -0.032 0.000 1.369 35 M HN 0.453 nan 8.290 nan 0.000 0.450 36 K N -0.086 120.397 120.400 0.139 0.000 2.402 36 K HA 0.083 4.406 4.320 0.004 0.000 0.204 36 K C 0.267 176.881 176.600 0.023 0.000 1.056 36 K CA 0.481 56.843 56.287 0.124 0.000 1.069 36 K CB -0.435 32.111 32.500 0.076 0.000 0.888 36 K HN 0.616 nan 8.250 nan 0.000 0.546 37 D N 0.776 121.085 120.400 -0.153 0.000 2.841 37 D HA -0.047 4.595 4.640 0.004 0.000 0.244 37 D C -0.781 175.282 176.300 -0.395 0.000 1.228 37 D CA -0.082 53.773 54.000 -0.242 0.000 0.872 37 D CB -0.628 40.027 40.800 -0.241 0.000 1.082 37 D HN 0.476 nan 8.370 nan 0.000 0.457 38 H N 1.045 120.221 119.070 0.176 0.000 2.791 38 H HA 0.207 4.765 4.556 0.004 0.000 0.272 38 H C 0.817 176.246 175.328 0.169 0.000 1.188 38 H CA -0.602 55.576 56.048 0.217 0.000 1.436 38 H CB 1.316 31.245 29.762 0.280 0.000 1.467 38 H HN 0.036 nan 8.280 nan 0.000 0.500 39 K N 1.205 121.739 120.400 0.223 0.000 1.978 39 K HA -0.152 4.171 4.320 0.004 0.000 0.214 39 K C 1.615 178.312 176.600 0.161 0.000 1.049 39 K CA 1.471 57.854 56.287 0.160 0.000 0.939 39 K CB 0.040 32.617 32.500 0.127 0.000 0.721 39 K HN 0.215 nan 8.250 nan 0.000 0.441 40 F N 0.008 119.955 119.950 -0.004 0.000 2.113 40 F HA -0.155 4.375 4.527 0.005 0.000 0.297 40 F C 1.656 177.335 175.800 -0.201 0.000 1.103 40 F CA 1.351 59.253 58.000 -0.164 0.000 1.248 40 F CB -0.506 38.292 39.000 -0.336 0.000 0.999 40 F HN 0.110 nan 8.300 nan 0.000 0.475 41 W N 0.709 121.906 121.300 -0.171 0.000 2.611 41 W HA -0.007 4.655 4.660 0.004 0.000 0.251 41 W C 2.529 178.899 176.519 -0.247 0.000 1.265 41 W CA 0.635 57.777 57.345 -0.338 0.000 1.295 41 W CB -0.314 29.021 29.460 -0.209 0.000 1.129 41 W HN -0.070 nan 8.180 nan 0.000 0.630 42 R N 0.549 121.081 120.500 0.053 0.000 2.235 42 R HA -0.104 4.238 4.340 0.004 0.000 0.213 42 R C 1.809 178.085 176.300 -0.041 0.000 1.059 42 R CA 1.709 57.835 56.100 0.042 0.000 0.997 42 R CB -0.210 30.141 30.300 0.085 0.000 0.884 42 R HN 0.181 nan 8.270 nan 0.000 0.462 43 T N -2.645 111.823 114.554 -0.143 0.000 3.054 43 T HA 0.184 4.537 4.350 0.004 0.000 0.255 43 T C 0.382 174.965 174.700 -0.195 0.000 1.035 43 T CA -0.500 61.509 62.100 -0.152 0.000 0.941 43 T CB 0.412 69.192 68.868 -0.147 0.000 1.026 43 T HN -0.058 nan 8.240 nan 0.000 0.533 44 Q N 1.885 121.540 119.800 -0.242 0.000 2.221 44 Q HA 0.357 4.700 4.340 0.004 0.000 0.242 44 Q C -2.653 173.269 176.000 -0.130 0.000 0.940 44 Q CA -2.576 53.126 55.803 -0.169 0.000 0.896 44 Q CB 1.126 29.786 28.738 -0.130 0.000 1.226 44 Q HN 0.097 nan 8.270 nan 0.000 0.463 45 P HA 0.003 nan 4.420 nan 0.000 0.235 45 P C -0.724 176.367 177.300 -0.350 0.000 1.720 45 P CA 0.220 63.131 63.100 -0.314 0.000 1.003 45 P CB -0.250 31.200 31.700 -0.417 0.000 1.968 46 V N -1.837 117.962 119.914 -0.192 0.000 2.823 46 V HA 0.494 4.617 4.120 0.004 0.000 0.312 46 V C 0.082 176.093 176.094 -0.138 0.000 1.072 46 V CA -1.730 60.477 62.300 -0.155 0.000 0.937 46 V CB 2.286 34.032 31.823 -0.127 0.000 1.013 46 V HN 0.033 nan 8.190 nan 0.000 0.430 47 K N 2.403 122.730 120.400 -0.123 0.000 2.489 47 K HA 0.073 4.396 4.320 0.004 0.000 0.278 47 K C -0.292 176.209 176.600 -0.165 0.000 1.000 47 K CA 0.007 56.227 56.287 -0.111 0.000 1.012 47 K CB 0.455 32.911 32.500 -0.074 0.000 0.903 47 K HN 0.972 nan 8.250 nan 0.000 0.485 48 D N 3.396 123.718 120.400 -0.131 0.000 2.277 48 D HA 0.150 4.792 4.640 0.004 0.000 0.250 48 D C -0.352 175.895 176.300 -0.087 0.000 1.032 48 D CA -0.506 53.391 54.000 -0.172 0.000 0.947 48 D CB 0.572 41.326 40.800 -0.075 0.000 1.159 48 D HN 0.422 nan 8.370 nan 0.000 0.460 49 F N 1.674 121.631 119.950 0.011 0.000 2.548 49 F HA -0.118 4.411 4.527 0.004 0.000 0.403 49 F C 1.485 177.292 175.800 0.011 0.000 1.004 49 F CA 0.575 58.586 58.000 0.017 0.000 1.177 49 F CB 0.129 39.150 39.000 0.036 0.000 0.974 49 F HN 0.376 nan 8.300 nan 0.000 0.541 50 D N 0.972 121.501 120.400 0.215 0.000 3.068 50 D HA -0.229 4.413 4.640 0.004 0.000 0.218 50 D C 0.097 176.436 176.300 0.066 0.000 1.145 50 D CA 0.584 54.651 54.000 0.112 0.000 0.896 50 D CB -1.097 39.761 40.800 0.097 0.000 1.105 50 D HN 0.699 nan 8.370 nan 0.000 0.423 51 E N 1.049 121.279 120.200 0.049 0.000 2.290 51 E HA 0.326 4.678 4.350 0.004 0.000 0.277 51 E C 0.420 177.023 176.600 0.006 0.000 1.035 51 E CA 0.004 56.413 56.400 0.016 0.000 0.873 51 E CB 0.498 30.193 29.700 -0.009 0.000 1.029 51 E HN 0.275 nan 8.360 nan 0.000 0.419 52 K N 4.319 124.719 120.400 0.000 0.000 2.183 52 K HA 0.212 4.534 4.320 0.004 0.000 0.272 52 K C -0.452 176.138 176.600 -0.017 0.000 1.113 52 K CA -0.375 55.909 56.287 -0.006 0.000 0.949 52 K CB 0.235 32.732 32.500 -0.005 0.000 1.365 52 K HN 0.370 nan 8.250 nan 0.000 0.420 53 V N 3.263 123.164 119.914 -0.021 0.000 2.479 53 V HA 0.029 4.152 4.120 0.004 0.000 0.281 53 V C 1.656 177.731 176.094 -0.032 0.000 1.031 53 V CA 0.300 62.579 62.300 -0.035 0.000 1.038 53 V CB 0.794 32.592 31.823 -0.041 0.000 0.981 53 V HN 0.679 nan 8.190 nan 0.000 0.478 54 V N 1.640 121.533 119.914 -0.036 0.000 3.212 54 V HA 0.376 4.499 4.120 0.004 0.000 0.244 54 V C 0.562 176.634 176.094 -0.036 0.000 1.151 54 V CA 0.286 62.568 62.300 -0.031 0.000 1.119 54 V CB 0.251 32.058 31.823 -0.027 0.000 0.838 54 V HN 0.721 nan 8.190 nan 0.000 0.470 55 E N 0.975 121.144 120.200 -0.051 0.000 2.244 55 E HA 0.380 4.733 4.350 0.004 0.000 0.260 55 E C -0.664 175.878 176.600 -0.098 0.000 0.884 55 E CA -0.309 56.055 56.400 -0.060 0.000 0.777 55 E CB 1.356 31.022 29.700 -0.057 0.000 1.197 55 E HN 0.575 nan 8.360 nan 0.000 0.416 56 E N 2.104 122.243 120.200 -0.100 0.000 2.343 56 E HA 0.658 5.011 4.350 0.004 0.000 0.269 56 E C 0.160 176.572 176.600 -0.312 0.000 1.047 56 E CA -0.238 56.049 56.400 -0.189 0.000 0.874 56 E CB 1.376 31.030 29.700 -0.078 0.000 1.033 56 E HN 0.681 nan 8.360 nan 0.000 0.409 57 G N 1.820 110.203 108.800 -0.695 0.000 2.341 57 G HA2 0.108 4.071 3.960 0.004 0.000 0.293 57 G HA3 0.108 4.071 3.960 0.004 0.000 0.293 57 G C -3.063 171.383 174.900 -0.757 0.000 1.298 57 G CA -1.143 43.523 45.100 -0.724 0.000 0.868 57 G HN 0.267 nan 8.290 nan 0.000 0.540 58 P HA 0.245 nan 4.420 nan 0.000 0.267 58 P C 0.747 178.009 177.300 -0.062 0.000 1.201 58 P CA -0.266 62.851 63.100 0.028 0.000 0.775 58 P CB 0.654 32.467 31.700 0.188 0.000 0.854 59 I N 0.117 120.681 120.570 -0.010 0.000 2.522 59 I HA 0.047 4.219 4.170 0.004 0.000 0.240 59 I C 0.752 176.831 176.117 -0.064 0.000 1.078 59 I CA 1.167 62.424 61.300 -0.071 0.000 1.422 59 I CB -1.027 36.912 38.000 -0.102 0.000 1.188 59 I HN 0.296 nan 8.210 nan 0.000 0.442 60 D N 2.396 122.762 120.400 -0.056 0.000 2.362 60 D HA -0.008 4.634 4.640 0.004 0.000 0.238 60 D C 0.534 176.781 176.300 -0.088 0.000 1.212 60 D CA 0.123 54.082 54.000 -0.069 0.000 0.902 60 D CB 0.762 41.524 40.800 -0.062 0.000 1.180 60 D HN 0.055 nan 8.370 nan 0.000 0.445 61 K N 1.263 121.605 120.400 -0.097 0.000 2.295 61 K HA 0.195 4.518 4.320 0.004 0.000 0.270 61 K C -2.397 174.097 176.600 -0.176 0.000 1.011 61 K CA -1.170 55.052 56.287 -0.108 0.000 0.953 61 K CB 0.239 32.688 32.500 -0.086 0.000 0.956 61 K HN 0.021 nan 8.250 nan 0.000 0.477 62 P HA -0.026 nan 4.420 nan 0.000 0.264 62 P C -1.111 175.978 177.300 -0.351 0.000 1.179 62 P CA 0.476 63.396 63.100 -0.300 0.000 0.763 62 P CB 0.471 32.054 31.700 -0.195 0.000 0.806 63 K N 0.375 120.407 120.400 -0.613 0.000 2.466 63 K HA 0.690 5.012 4.320 0.004 0.000 0.260 63 K C -0.398 175.914 176.600 -0.479 0.000 1.011 63 K CA -0.804 55.175 56.287 -0.512 0.000 0.871 63 K CB 2.143 34.306 32.500 -0.563 0.000 1.404 63 K HN 0.487 nan 8.250 nan 0.000 0.450 64 T N -2.997 111.524 114.554 -0.055 0.000 2.916 64 T HA 0.380 4.733 4.350 0.004 0.000 0.292 64 T C -2.159 172.795 174.700 0.422 0.000 1.064 64 T CA -1.969 60.270 62.100 0.232 0.000 1.011 64 T CB 1.734 70.674 68.868 0.121 0.000 1.152 64 T HN 0.244 nan 8.240 nan 0.000 0.510 65 P HA -0.099 nan 4.420 nan 0.000 0.219 65 P C 1.103 178.488 177.300 0.142 0.000 1.146 65 P CA 1.079 64.317 63.100 0.230 0.000 0.808 65 P CB 0.251 32.013 31.700 0.103 0.000 0.779 66 E N 0.452 120.721 120.200 0.115 0.000 2.208 66 E HA -0.113 4.239 4.350 0.004 0.000 0.193 66 E C 0.602 177.245 176.600 0.071 0.000 0.988 66 E CA 0.629 57.072 56.400 0.072 0.000 0.828 66 E CB -0.121 29.610 29.700 0.051 0.000 0.763 66 E HN 0.363 nan 8.360 nan 0.000 0.478 67 D N 0.676 121.129 120.400 0.089 0.000 3.060 67 D HA 0.027 4.669 4.640 0.004 0.000 0.245 67 D C -0.037 176.321 176.300 0.097 0.000 1.274 67 D CA 0.018 54.060 54.000 0.071 0.000 0.864 67 D CB 0.047 40.876 40.800 0.047 0.000 1.073 67 D HN -0.006 nan 8.370 nan 0.000 0.473 68 I N 0.959 121.588 120.570 0.098 0.000 2.500 68 I HA 0.051 4.223 4.170 0.004 0.000 0.286 68 I C 0.217 176.364 176.117 0.050 0.000 1.063 68 I CA -0.849 60.509 61.300 0.096 0.000 1.062 68 I CB 1.741 39.818 38.000 0.127 0.000 1.223 68 I HN -0.014 nan 8.210 nan 0.000 0.435 69 S N 5.094 120.817 115.700 0.038 0.000 2.784 69 S HA -0.074 4.399 4.470 0.004 0.000 0.322 69 S C 1.023 175.627 174.600 0.006 0.000 1.234 69 S CA 0.038 58.251 58.200 0.022 0.000 1.064 69 S CB -0.002 63.211 63.200 0.021 0.000 0.787 69 S HN 0.557 nan 8.310 nan 0.000 0.506 70 D N 3.517 123.920 120.400 0.005 0.000 2.323 70 D HA 0.080 4.723 4.640 0.004 0.000 0.239 70 D C 0.277 176.569 176.300 -0.013 0.000 1.129 70 D CA 0.153 54.148 54.000 -0.008 0.000 0.865 70 D CB -0.017 40.780 40.800 -0.005 0.000 0.913 70 D HN 0.501 nan 8.370 nan 0.000 0.517 71 K N 1.589 121.985 120.400 -0.007 0.000 2.443 71 K HA 0.307 4.630 4.320 0.004 0.000 0.252 71 K C -2.799 173.798 176.600 -0.004 0.000 0.933 71 K CA -1.979 54.308 56.287 0.001 0.000 0.792 71 K CB 2.673 35.187 32.500 0.023 0.000 1.185 71 K HN -0.272 nan 8.250 nan 0.000 0.425 72 P HA -0.098 nan 4.420 nan 0.000 0.269 72 P C -0.131 177.236 177.300 0.110 0.000 1.211 72 P CA 0.026 63.088 63.100 -0.063 0.000 0.781 72 P CB 0.601 32.200 31.700 -0.167 0.000 0.877 73 L N 1.747 123.068 121.223 0.163 0.000 2.474 73 L HA 0.197 4.540 4.340 0.004 0.000 0.259 73 L C -1.486 175.600 176.870 0.361 0.000 1.232 73 L CA -1.655 53.332 54.840 0.246 0.000 0.821 73 L CB -0.484 41.720 42.059 0.242 0.000 1.108 73 L HN 0.326 nan 8.230 nan 0.000 0.495 74 P HA 0.243 nan 4.420 nan 0.000 0.287 74 P C -0.899 176.419 177.300 0.030 0.000 1.294 74 P CA -0.143 63.020 63.100 0.105 0.000 0.776 74 P CB 1.115 32.848 31.700 0.055 0.000 0.889 75 L N 3.522 124.691 121.223 -0.091 0.000 2.387 75 L HA 0.326 4.669 4.340 0.004 0.000 0.266 75 L C 0.898 177.671 176.870 -0.161 0.000 1.059 75 L CA -1.460 53.236 54.840 -0.241 0.000 0.801 75 L CB 1.170 42.888 42.059 -0.568 0.000 1.223 75 L HN 0.254 nan 8.230 nan 0.000 0.456 76 L N 1.074 122.200 121.223 -0.161 0.000 2.573 76 L HA -0.132 4.210 4.340 0.004 0.000 0.290 76 L C 1.547 178.269 176.870 -0.247 0.000 1.247 76 L CA 1.026 55.715 54.840 -0.252 0.000 0.876 76 L CB 1.056 42.809 42.059 -0.510 0.000 1.123 76 L HN 0.856 nan 8.230 nan 0.000 0.505 77 S N 1.147 116.715 115.700 -0.219 0.000 2.380 77 S HA -0.263 4.210 4.470 0.004 0.000 0.229 77 S C 1.679 176.184 174.600 -0.158 0.000 1.043 77 S CA 1.562 59.665 58.200 -0.161 0.000 1.038 77 S CB -0.923 62.194 63.200 -0.138 0.000 0.872 77 S HN 0.908 nan 8.310 nan 0.000 0.456 78 S N 0.259 115.808 115.700 -0.251 0.000 2.501 78 S HA 0.314 4.787 4.470 0.004 0.000 0.220 78 S C 0.526 175.134 174.600 0.014 0.000 0.997 78 S CA -0.633 57.469 58.200 -0.162 0.000 0.919 78 S CB -0.642 62.430 63.200 -0.214 0.000 0.778 78 S HN 0.556 nan 8.310 nan 0.000 0.523 79 F N 2.444 122.311 119.950 -0.137 0.000 2.368 79 F HA 0.541 5.071 4.527 0.004 0.000 0.315 79 F C 0.723 176.392 175.800 -0.218 0.000 1.145 79 F CA -1.099 56.793 58.000 -0.179 0.000 1.095 79 F CB 0.822 39.677 39.000 -0.241 0.000 1.286 79 F HN 0.289 nan 8.300 nan 0.000 0.530 80 E N 0.090 120.271 120.200 -0.031 0.000 2.372 80 E HA 0.257 4.609 4.350 0.004 0.000 0.279 80 E C -1.960 174.571 176.600 -0.115 0.000 0.946 80 E CA -0.968 55.366 56.400 -0.111 0.000 0.769 80 E CB 1.258 30.958 29.700 0.000 0.000 1.230 80 E HN 0.539 nan 8.360 nan 0.000 0.442 81 W N 1.222 122.540 121.300 0.031 0.000 2.030 81 W HA 0.501 5.163 4.660 0.004 0.000 0.360 81 W C 0.183 176.711 176.519 0.016 0.000 1.370 81 W CA 0.021 57.375 57.345 0.015 0.000 1.433 81 W CB 1.118 30.584 29.460 0.011 0.000 1.204 81 W HN 0.837 nan 8.180 nan 0.000 0.649 82 C N -1.264 118.248 119.300 0.353 0.000 3.136 82 C HA 0.548 5.011 4.460 0.004 0.000 0.376 82 C C -0.490 174.598 174.990 0.163 0.000 1.114 82 C CA -1.179 57.956 59.018 0.195 0.000 1.110 82 C CB 0.367 28.195 27.740 0.147 0.000 1.452 82 C HN 0.567 nan 8.230 nan 0.000 0.542 83 S N 1.371 117.143 115.700 0.120 0.000 2.730 83 S HA 0.857 5.330 4.470 0.004 0.000 0.284 83 S C -0.536 174.164 174.600 0.167 0.000 1.153 83 S CA -0.592 57.682 58.200 0.124 0.000 0.995 83 S CB 0.986 64.229 63.200 0.072 0.000 1.058 83 S HN 0.751 nan 8.310 nan 0.000 0.552 84 I N 2.395 123.108 120.570 0.238 0.000 2.468 84 I HA 0.239 4.411 4.170 0.004 0.000 0.284 84 I C -0.712 175.578 176.117 0.289 0.000 1.038 84 I CA -0.633 60.808 61.300 0.236 0.000 1.083 84 I CB 1.299 39.466 38.000 0.279 0.000 1.223 84 I HN 0.600 nan 8.210 nan 0.000 0.443 85 D N 6.070 126.598 120.400 0.214 0.000 2.393 85 D HA 0.209 4.852 4.640 0.004 0.000 0.232 85 D C 1.164 177.575 176.300 0.185 0.000 1.192 85 D CA -0.284 53.884 54.000 0.280 0.000 0.882 85 D CB 1.268 42.181 40.800 0.189 0.000 1.038 85 D HN 0.298 nan 8.370 nan 0.000 0.499 86 V N 3.395 123.389 119.914 0.133 0.000 2.380 86 V HA -0.236 3.887 4.120 0.004 0.000 0.251 86 V C 1.557 177.658 176.094 0.011 0.000 1.063 86 V CA 1.649 63.898 62.300 -0.084 0.000 1.055 86 V CB -0.441 31.125 31.823 -0.429 0.000 0.657 86 V HN 0.585 nan 8.190 nan 0.000 0.455 87 D N 0.127 120.599 120.400 0.120 0.000 2.350 87 D HA -0.058 4.585 4.640 0.004 0.000 0.216 87 D C 0.942 177.297 176.300 0.092 0.000 0.968 87 D CA 0.561 54.634 54.000 0.121 0.000 0.894 87 D CB -0.449 40.463 40.800 0.187 0.000 0.909 87 D HN 0.613 nan 8.370 nan 0.000 0.520 88 N N 1.128 119.880 118.700 0.085 0.000 2.414 88 N HA -0.033 4.710 4.740 0.004 0.000 0.256 88 N C 1.210 176.744 175.510 0.040 0.000 1.029 88 N CA -0.480 52.606 53.050 0.060 0.000 0.948 88 N CB 0.896 39.417 38.487 0.058 0.000 1.102 88 N HN -0.353 nan 8.380 nan 0.000 0.496 89 K N 3.526 123.952 120.400 0.042 0.000 2.020 89 K HA -0.223 4.099 4.320 0.004 0.000 0.212 89 K C 1.450 178.060 176.600 0.017 0.000 1.050 89 K CA 1.660 57.975 56.287 0.045 0.000 0.929 89 K CB -0.115 32.413 32.500 0.048 0.000 0.714 89 K HN 0.646 nan 8.250 nan 0.000 0.443 90 K N 0.610 121.010 120.400 -0.001 0.000 2.001 90 K HA -0.139 4.184 4.320 0.004 0.000 0.208 90 K C 2.207 178.758 176.600 -0.080 0.000 1.048 90 K CA 1.355 57.620 56.287 -0.036 0.000 0.932 90 K CB -0.051 32.437 32.500 -0.020 0.000 0.715 90 K HN 0.174 nan 8.250 nan 0.000 0.437 91 Q N 0.326 120.096 119.800 -0.050 0.000 2.112 91 Q HA -0.211 4.132 4.340 0.004 0.000 0.206 91 Q C 2.151 178.065 176.000 -0.143 0.000 0.987 91 Q CA 1.664 57.428 55.803 -0.066 0.000 0.858 91 Q CB -0.136 28.600 28.738 -0.004 0.000 0.905 91 Q HN 0.275 nan 8.270 nan 0.000 0.420 92 L N 0.756 121.904 121.223 -0.125 0.000 2.179 92 L HA -0.117 4.226 4.340 0.004 0.000 0.208 92 L C 2.187 178.836 176.870 -0.369 0.000 1.096 92 L CA 1.751 56.488 54.840 -0.172 0.000 0.779 92 L CB -0.302 41.750 42.059 -0.013 0.000 0.922 92 L HN 0.135 nan 8.230 nan 0.000 0.443 93 E N -0.213 119.770 120.200 -0.362 0.000 2.118 93 E HA -0.255 4.097 4.350 0.004 0.000 0.195 93 E C 1.605 177.610 176.600 -0.993 0.000 0.992 93 E CA 2.028 57.987 56.400 -0.734 0.000 0.804 93 E CB -0.351 29.213 29.700 -0.227 0.000 0.741 93 E HN 0.538 nan 8.360 nan 0.000 0.458 94 D N 0.032 120.112 120.400 -0.534 0.000 2.097 94 D HA -0.117 4.526 4.640 0.004 0.000 0.197 94 D C 2.144 178.165 176.300 -0.466 0.000 0.984 94 D CA 1.601 55.359 54.000 -0.403 0.000 0.826 94 D CB -0.420 40.239 40.800 -0.235 0.000 0.973 94 D HN 0.188 nan 8.370 nan 0.000 0.460 95 V N 2.076 121.668 119.914 -0.535 0.000 2.231 95 V HA -0.304 3.819 4.120 0.004 0.000 0.250 95 V C 2.464 178.333 176.094 -0.376 0.000 1.058 95 V CA 2.234 64.162 62.300 -0.619 0.000 1.022 95 V CB -1.091 30.171 31.823 -0.935 0.000 0.640 95 V HN 0.200 nan 8.190 nan 0.000 0.445 96 F N 0.187 120.095 119.950 -0.069 0.000 2.365 96 F HA 0.005 4.534 4.527 0.003 0.000 0.300 96 F C 2.074 177.912 175.800 0.062 0.000 1.090 96 F CA 0.692 58.755 58.000 0.105 0.000 1.408 96 F CB -1.775 37.346 39.000 0.201 0.000 1.060 96 F HN -0.015 nan 8.300 nan 0.000 0.534 97 V N 1.091 120.988 119.914 -0.029 0.000 2.261 97 V HA -0.270 3.853 4.120 0.004 0.000 0.246 97 V C 2.568 178.686 176.094 0.041 0.000 1.047 97 V CA 1.891 64.236 62.300 0.075 0.000 1.015 97 V CB -0.824 30.951 31.823 -0.079 0.000 0.642 97 V HN 0.478 nan 8.190 nan 0.000 0.446 98 L N -0.245 120.947 121.223 -0.051 0.000 2.012 98 L HA -0.158 4.185 4.340 0.004 0.000 0.210 98 L C 2.199 179.089 176.870 0.033 0.000 1.073 98 L CA 1.992 56.797 54.840 -0.058 0.000 0.748 98 L CB -0.503 41.505 42.059 -0.085 0.000 0.891 98 L HN 0.194 nan 8.230 nan 0.000 0.431 99 L N -0.434 120.846 121.223 0.095 0.000 2.275 99 L HA -0.141 4.201 4.340 0.004 0.000 0.215 99 L C 1.979 179.038 176.870 0.316 0.000 1.119 99 L CA 0.873 55.848 54.840 0.226 0.000 0.790 99 L CB -1.005 41.073 42.059 0.032 0.000 0.919 99 L HN 0.433 nan 8.230 nan 0.000 0.443 100 N N 0.191 119.061 118.700 0.282 0.000 2.376 100 N HA -0.098 4.644 4.740 0.004 0.000 0.177 100 N C 1.645 177.253 175.510 0.163 0.000 1.024 100 N CA 0.863 54.067 53.050 0.257 0.000 0.893 100 N CB 0.196 38.826 38.487 0.238 0.000 0.980 100 N HN 0.479 nan 8.380 nan 0.000 0.439 101 E N 0.219 120.478 120.200 0.098 0.000 2.140 101 E HA 0.128 4.480 4.350 0.004 0.000 0.191 101 E C 0.510 177.105 176.600 -0.009 0.000 0.973 101 E CA 0.472 56.884 56.400 0.021 0.000 0.829 101 E CB 0.183 29.853 29.700 -0.050 0.000 0.781 101 E HN 0.279 nan 8.360 nan 0.000 0.466 102 N N -0.438 118.263 118.700 0.001 0.000 2.187 102 N HA 0.017 4.759 4.740 0.004 0.000 0.212 102 N C 0.496 176.051 175.510 0.074 0.000 1.152 102 N CA 0.082 53.126 53.050 -0.010 0.000 0.872 102 N CB 0.473 38.897 38.487 -0.106 0.000 1.025 102 N HN 0.124 nan 8.380 nan 0.000 0.514 103 Y N 1.289 121.584 120.300 -0.009 0.000 2.395 103 Y HA 0.088 4.640 4.550 0.004 0.000 0.293 103 Y C 0.969 176.830 175.900 -0.063 0.000 1.123 103 Y CA 0.495 58.560 58.100 -0.058 0.000 1.227 103 Y CB 0.440 38.806 38.460 -0.157 0.000 1.012 103 Y HN -0.257 nan 8.280 nan 0.000 0.552 104 V N 1.552 121.514 119.914 0.080 0.000 2.583 104 V HA 0.038 4.161 4.120 0.004 0.000 0.287 104 V C -0.183 175.867 176.094 -0.073 0.000 1.051 104 V CA -0.436 61.849 62.300 -0.025 0.000 1.010 104 V CB 1.300 33.007 31.823 -0.194 0.000 0.988 104 V HN 0.144 nan 8.190 nan 0.000 0.478 105 E N 3.213 123.372 120.200 -0.068 0.000 2.490 105 E HA 0.195 4.547 4.350 0.004 0.000 0.232 105 E C -0.408 176.157 176.600 -0.059 0.000 1.091 105 E CA -0.274 56.097 56.400 -0.048 0.000 1.050 105 E CB 0.025 29.715 29.700 -0.016 0.000 1.342 105 E HN 0.657 nan 8.360 nan 0.000 0.454 106 D N 1.661 122.007 120.400 -0.090 0.000 2.782 106 D HA -0.210 4.433 4.640 0.004 0.000 0.230 106 D C 0.093 176.341 176.300 -0.087 0.000 1.165 106 D CA 0.989 54.936 54.000 -0.088 0.000 0.664 106 D CB -0.356 40.420 40.800 -0.041 0.000 1.056 106 D HN 0.181 nan 8.370 nan 0.000 0.423 107 R N 1.051 121.475 120.500 -0.127 0.000 3.335 107 R HA 0.180 4.523 4.340 0.004 0.000 0.337 107 R C -0.916 175.298 176.300 -0.143 0.000 1.283 107 R CA -0.735 55.323 56.100 -0.069 0.000 1.246 107 R CB -0.179 30.130 30.300 0.014 0.000 1.464 107 R HN -0.129 nan 8.270 nan 0.000 0.607 108 D N 0.487 120.773 120.400 -0.189 0.000 2.571 108 D HA 0.027 4.670 4.640 0.004 0.000 0.231 108 D C 0.059 176.354 176.300 -0.008 0.000 1.133 108 D CA 0.993 54.870 54.000 -0.205 0.000 0.862 108 D CB 1.057 41.789 40.800 -0.114 0.000 1.179 108 D HN 0.502 nan 8.370 nan 0.000 0.474 109 A N 1.880 124.793 122.820 0.154 0.000 2.596 109 A HA 0.531 4.853 4.320 0.004 0.000 0.276 109 A C 1.129 178.961 177.584 0.413 0.000 0.962 109 A CA 0.581 52.774 52.037 0.261 0.000 1.010 109 A CB 0.066 19.169 19.000 0.172 0.000 1.220 109 A HN 0.811 nan 8.150 nan 0.000 0.549 110 G N -0.263 108.717 108.800 0.300 0.000 2.232 110 G HA2 -0.148 3.815 3.960 0.004 0.000 0.226 110 G HA3 -0.148 3.815 3.960 0.004 0.000 0.226 110 G C 0.062 175.141 174.900 0.297 0.000 0.996 110 G CA 0.078 45.333 45.100 0.258 0.000 0.626 110 G HN 1.419 nan 8.290 nan 0.000 0.509 111 F N 1.081 121.113 119.950 0.136 0.000 2.389 111 F HA 0.878 5.407 4.527 0.004 0.000 0.337 111 F C 0.410 176.146 175.800 -0.106 0.000 1.112 111 F CA -1.801 56.199 58.000 0.000 0.000 1.192 111 F CB 0.677 39.654 39.000 -0.038 0.000 1.185 111 F HN 0.130 nan 8.300 nan 0.000 0.552 112 R N 2.620 123.110 120.500 -0.017 0.000 2.564 112 R HA 0.374 4.716 4.340 0.004 0.000 0.284 112 R C -1.388 174.906 176.300 -0.010 0.000 1.031 112 R CA -0.892 55.208 56.100 -0.001 0.000 0.904 112 R CB 1.722 32.046 30.300 0.041 0.000 1.199 112 R HN 0.573 nan 8.270 nan 0.000 0.443 113 F N 1.443 121.300 119.950 -0.155 0.000 2.539 113 F HA 0.024 4.553 4.527 0.004 0.000 0.340 113 F C 1.304 177.034 175.800 -0.117 0.000 1.185 113 F CA 0.695 58.608 58.000 -0.144 0.000 1.333 113 F CB 0.416 39.261 39.000 -0.257 0.000 1.152 113 F HN 0.435 nan 8.300 nan 0.000 0.602 114 N N 1.897 120.528 118.700 -0.114 0.000 2.765 114 N HA 0.147 4.889 4.740 0.004 0.000 0.277 114 N C -1.462 173.873 175.510 -0.292 0.000 1.750 114 N CA -0.321 52.648 53.050 -0.134 0.000 0.827 114 N CB 0.111 38.537 38.487 -0.101 0.000 1.200 114 N HN 0.420 nan 8.380 nan 0.000 0.494 115 Y N 0.871 121.045 120.300 -0.209 0.000 2.511 115 Y HA 0.042 4.595 4.550 0.004 0.000 0.332 115 Y C 1.608 177.217 175.900 -0.486 0.000 1.177 115 Y CA 0.190 57.997 58.100 -0.488 0.000 1.422 115 Y CB 0.856 38.974 38.460 -0.571 0.000 1.271 115 Y HN 0.211 nan 8.280 nan 0.000 0.550 116 T N -1.288 113.084 114.554 -0.304 0.000 2.927 116 T HA 0.298 4.650 4.350 0.004 0.000 0.286 116 T C 0.806 175.370 174.700 -0.227 0.000 1.040 116 T CA -0.927 60.958 62.100 -0.358 0.000 1.010 116 T CB 1.704 70.477 68.868 -0.159 0.000 1.177 116 T HN 0.722 nan 8.240 nan 0.000 0.546 117 K N 0.319 120.606 120.400 -0.188 0.000 2.103 117 K HA -0.067 4.256 4.320 0.004 0.000 0.204 117 K C 1.572 178.224 176.600 0.087 0.000 1.052 117 K CA 1.279 57.611 56.287 0.075 0.000 0.945 117 K CB -0.239 32.324 32.500 0.104 0.000 0.722 117 K HN 0.562 nan 8.250 nan 0.000 0.443 118 E N 0.907 121.129 120.200 0.037 0.000 2.023 118 E HA -0.156 4.196 4.350 0.004 0.000 0.196 118 E C 1.661 178.323 176.600 0.104 0.000 1.003 118 E CA 1.613 58.044 56.400 0.051 0.000 0.809 118 E CB -0.505 29.207 29.700 0.019 0.000 0.755 118 E HN 0.347 nan 8.360 nan 0.000 0.449 119 F N 0.225 120.159 119.950 -0.027 0.000 2.043 119 F HA -0.276 4.253 4.527 0.004 0.000 0.297 119 F C 1.952 177.780 175.800 0.048 0.000 1.118 119 F CA 1.757 59.763 58.000 0.010 0.000 1.202 119 F CB -0.398 38.505 39.000 -0.161 0.000 0.965 119 F HN 0.033 nan 8.300 nan 0.000 0.482 120 F N -0.121 119.938 119.950 0.182 0.000 2.293 120 F HA -0.186 4.343 4.527 0.004 0.000 0.300 120 F C 2.083 177.785 175.800 -0.163 0.000 1.086 120 F CA 0.848 58.802 58.000 -0.077 0.000 1.375 120 F CB -0.520 38.421 39.000 -0.098 0.000 1.045 120 F HN 0.016 nan 8.300 nan 0.000 0.516 121 N N -0.710 118.055 118.700 0.108 0.000 2.244 121 N HA -0.206 4.536 4.740 0.004 0.000 0.183 121 N C 1.339 176.877 175.510 0.046 0.000 1.016 121 N CA 1.125 54.187 53.050 0.019 0.000 0.866 121 N CB -0.306 38.210 38.487 0.049 0.000 0.980 121 N HN 0.374 nan 8.380 nan 0.000 0.430 122 W N 1.227 122.439 121.300 -0.146 0.000 2.444 122 W HA 0.210 4.872 4.660 0.004 0.000 0.308 122 W C 2.187 178.620 176.519 -0.143 0.000 1.183 122 W CA 1.344 58.573 57.345 -0.193 0.000 1.340 122 W CB -0.827 28.424 29.460 -0.349 0.000 1.138 122 W HN -0.008 nan 8.180 nan 0.000 0.510 123 A N 0.455 122.987 122.820 -0.480 0.000 1.933 123 A HA -0.093 4.230 4.320 0.004 0.000 0.218 123 A C 1.995 179.438 177.584 -0.236 0.000 1.175 123 A CA 1.744 53.445 52.037 -0.560 0.000 0.628 123 A CB -0.971 17.818 19.000 -0.351 0.000 0.814 123 A HN 0.362 nan 8.150 nan 0.000 0.444 124 L N -1.600 119.479 121.223 -0.239 0.000 2.592 124 L HA 0.121 4.463 4.340 0.004 0.000 0.227 124 L C 0.577 177.117 176.870 -0.550 0.000 1.127 124 L CA 0.386 55.005 54.840 -0.368 0.000 0.884 124 L CB 0.003 41.648 42.059 -0.689 0.000 1.065 124 L HN 0.228 nan 8.230 nan 0.000 0.457 125 K N 0.321 120.426 120.400 -0.491 0.000 3.045 125 K HA 0.146 4.469 4.320 0.004 0.000 0.211 125 K C 0.514 176.796 176.600 -0.529 0.000 1.141 125 K CA -0.187 55.650 56.287 -0.751 0.000 1.036 125 K CB 0.884 33.046 32.500 -0.564 0.000 0.851 125 K HN 0.092 nan 8.250 nan 0.000 0.462 126 S N 0.986 116.482 115.700 -0.339 0.000 2.579 126 S HA 0.212 4.685 4.470 0.004 0.000 0.275 126 S C -2.394 172.131 174.600 -0.125 0.000 1.345 126 S CA -1.052 56.904 58.200 -0.406 0.000 1.031 126 S CB 0.347 63.531 63.200 -0.026 0.000 0.892 126 S HN -0.045 nan 8.310 nan 0.000 0.529 127 P HA 0.258 nan 4.420 nan 0.000 0.263 127 P C 0.914 178.262 177.300 0.079 0.000 1.195 127 P CA 1.269 64.386 63.100 0.029 0.000 0.762 127 P CB 0.231 31.960 31.700 0.047 0.000 0.799 128 G N 2.245 111.085 108.800 0.065 0.000 2.201 128 G HA2 -0.144 3.819 3.960 0.004 0.000 0.212 128 G HA3 -0.144 3.819 3.960 0.004 0.000 0.212 128 G C 0.019 174.910 174.900 -0.014 0.000 0.994 128 G CA -0.369 44.734 45.100 0.004 0.000 0.644 128 G HN 0.622 nan 8.290 nan 0.000 0.508 129 W N 2.112 123.375 121.300 -0.061 0.000 2.123 129 W HA 0.634 5.296 4.660 0.003 0.000 0.351 129 W C -0.098 176.303 176.519 -0.197 0.000 1.292 129 W CA 0.761 58.074 57.345 -0.053 0.000 1.263 129 W CB 0.317 29.828 29.460 0.084 0.000 1.165 129 W HN 0.332 nan 8.180 nan 0.000 0.590 130 K N 1.923 122.147 120.400 -0.294 0.000 2.523 130 K HA 0.207 4.530 4.320 0.004 0.000 0.257 130 K C 0.471 176.912 176.600 -0.264 0.000 0.932 130 K CA -0.820 55.084 56.287 -0.639 0.000 0.812 130 K CB 2.323 34.316 32.500 -0.845 0.000 1.326 130 K HN 0.552 nan 8.250 nan 0.000 0.433 131 K N 0.509 120.786 120.400 -0.205 0.000 2.147 131 K HA -0.170 4.152 4.320 0.004 0.000 0.205 131 K C 0.553 177.171 176.600 0.029 0.000 1.049 131 K CA 1.500 57.868 56.287 0.135 0.000 0.936 131 K CB -0.097 32.464 32.500 0.103 0.000 0.722 131 K HN 0.396 nan 8.250 nan 0.000 0.446 132 D N 1.031 121.354 120.400 -0.129 0.000 2.092 132 D HA -0.167 4.476 4.640 0.004 0.000 0.193 132 D C 1.471 177.805 176.300 0.057 0.000 0.994 132 D CA 1.075 55.024 54.000 -0.085 0.000 0.828 132 D CB -0.294 40.385 40.800 -0.203 0.000 0.963 132 D HN 0.397 nan 8.370 nan 0.000 0.450 133 W N 1.034 122.177 121.300 -0.262 0.000 2.721 133 W HA -0.050 4.612 4.660 0.004 0.000 0.245 133 W C 0.564 176.879 176.519 -0.340 0.000 1.276 133 W CA 0.271 57.422 57.345 -0.324 0.000 1.342 133 W CB -0.774 28.483 29.460 -0.339 0.000 1.135 133 W HN 0.121 nan 8.180 nan 0.000 0.654 134 H N 0.292 119.466 119.070 0.174 0.000 2.556 134 H HA 0.290 4.849 4.556 0.004 0.000 0.240 134 H C 0.273 175.608 175.328 0.010 0.000 1.543 134 H CA -0.608 55.469 56.048 0.048 0.000 1.287 134 H CB -0.561 29.346 29.762 0.242 0.000 1.529 134 H HN -0.112 nan 8.280 nan 0.000 0.553 135 I N 0.773 121.282 120.570 -0.101 0.000 2.581 135 I HA 0.423 4.596 4.170 0.004 0.000 0.288 135 I C 1.165 177.304 176.117 0.036 0.000 1.047 135 I CA -0.151 61.123 61.300 -0.044 0.000 1.374 135 I CB 1.396 39.306 38.000 -0.151 0.000 1.423 135 I HN 0.405 nan 8.210 nan 0.000 0.549 136 G N 3.793 112.734 108.800 0.235 0.000 2.727 136 G HA2 0.674 4.637 3.960 0.004 0.000 0.289 136 G HA3 0.674 4.637 3.960 0.004 0.000 0.289 136 G C -1.728 173.332 174.900 0.267 0.000 1.418 136 G CA -0.445 44.835 45.100 0.300 0.000 0.818 136 G HN 0.353 nan 8.290 nan 0.000 0.486 137 V N 0.642 120.621 119.914 0.109 0.000 2.524 137 V HA 0.516 4.639 4.120 0.004 0.000 0.297 137 V C -0.419 175.574 176.094 -0.168 0.000 1.035 137 V CA -0.735 61.523 62.300 -0.070 0.000 0.867 137 V CB 1.469 33.136 31.823 -0.260 0.000 1.004 137 V HN 0.698 nan 8.190 nan 0.000 0.426 138 R N 3.008 123.436 120.500 -0.120 0.000 2.445 138 R HA 0.642 4.984 4.340 0.004 0.000 0.308 138 R C -0.797 175.445 176.300 -0.097 0.000 0.961 138 R CA -0.818 55.220 56.100 -0.104 0.000 0.862 138 R CB 2.279 32.565 30.300 -0.024 0.000 1.144 138 R HN 0.525 nan 8.270 nan 0.000 0.447 139 V N 4.402 124.266 119.914 -0.084 0.000 2.557 139 V HA -0.114 4.009 4.120 0.004 0.000 0.301 139 V C 1.568 177.707 176.094 0.075 0.000 1.026 139 V CA 0.443 62.797 62.300 0.091 0.000 1.137 139 V CB 0.383 32.274 31.823 0.114 0.000 0.917 139 V HN 0.802 nan 8.190 nan 0.000 0.484 140 K N 3.371 123.831 120.400 0.099 0.000 2.127 140 K HA -0.299 4.023 4.320 0.004 0.000 0.212 140 K C 2.162 178.781 176.600 0.033 0.000 1.050 140 K CA 2.341 58.657 56.287 0.050 0.000 0.929 140 K CB 0.036 32.558 32.500 0.037 0.000 0.715 140 K HN 0.923 nan 8.250 nan 0.000 0.457 141 E N 0.166 120.387 120.200 0.034 0.000 2.094 141 E HA -0.075 4.278 4.350 0.004 0.000 0.193 141 E C 1.840 178.452 176.600 0.018 0.000 0.950 141 E CA 1.053 57.465 56.400 0.021 0.000 0.842 141 E CB -1.137 28.572 29.700 0.015 0.000 0.816 141 E HN 0.514 nan 8.360 nan 0.000 0.465 142 T N -2.224 112.343 114.554 0.022 0.000 2.977 142 T HA -0.171 4.182 4.350 0.004 0.000 0.271 142 T C 1.163 175.869 174.700 0.009 0.000 1.105 142 T CA 1.291 63.400 62.100 0.015 0.000 1.116 142 T CB -0.130 68.748 68.868 0.017 0.000 0.878 142 T HN 0.291 nan 8.240 nan 0.000 0.509 143 Q N -0.069 119.737 119.800 0.010 0.000 2.422 143 Q HA -0.185 4.158 4.340 0.004 0.000 0.245 143 Q C 0.101 176.095 176.000 -0.010 0.000 0.922 143 Q CA 1.225 57.029 55.803 0.002 0.000 1.192 143 Q CB -1.633 27.107 28.738 0.004 0.000 1.641 143 Q HN 0.847 nan 8.270 nan 0.000 0.552 144 K N 0.979 121.372 120.400 -0.011 0.000 2.312 144 K HA 0.316 4.639 4.320 0.004 0.000 0.287 144 K C 0.020 176.599 176.600 -0.036 0.000 1.062 144 K CA -0.331 55.947 56.287 -0.014 0.000 0.934 144 K CB 0.341 32.844 32.500 0.004 0.000 1.027 144 K HN 0.160 nan 8.250 nan 0.000 0.478 145 L N 5.208 126.408 121.223 -0.039 0.000 2.499 145 L HA -0.017 4.325 4.340 0.004 0.000 0.273 145 L C 0.538 177.386 176.870 -0.037 0.000 1.195 145 L CA 0.255 55.066 54.840 -0.049 0.000 0.882 145 L CB 1.204 43.232 42.059 -0.052 0.000 1.133 145 L HN 0.686 nan 8.230 nan 0.000 0.483 146 V N 4.552 124.414 119.914 -0.087 0.000 3.539 146 V HA 0.565 4.687 4.120 0.004 0.000 0.262 146 V C 0.492 176.571 176.094 -0.026 0.000 1.381 146 V CA 0.740 63.003 62.300 -0.061 0.000 1.060 146 V CB 0.727 32.404 31.823 -0.243 0.000 0.842 146 V HN 0.877 nan 8.190 nan 0.000 0.445 147 A N -0.224 122.582 122.820 -0.023 0.000 2.556 147 A HA 0.833 5.156 4.320 0.004 0.000 0.294 147 A C -1.737 175.971 177.584 0.206 0.000 1.091 147 A CA -0.514 51.560 52.037 0.062 0.000 0.704 147 A CB 2.088 21.089 19.000 0.002 0.000 1.300 147 A HN 0.407 nan 8.150 nan 0.000 0.406 148 F N 0.109 120.074 119.950 0.025 0.000 2.665 148 F HA 0.761 5.291 4.527 0.005 0.000 0.308 148 F C -1.597 174.239 175.800 0.060 0.000 1.112 148 F CA -0.645 57.376 58.000 0.036 0.000 0.972 148 F CB 1.485 40.484 39.000 -0.002 0.000 1.295 148 F HN 0.693 nan 8.300 nan 0.000 0.440 149 I N 3.805 123.942 120.570 -0.721 0.000 2.710 149 I HA 0.426 4.599 4.170 0.004 0.000 0.290 149 I C -1.753 173.957 176.117 -0.679 0.000 1.318 149 I CA -0.030 60.979 61.300 -0.486 0.000 1.045 149 I CB 1.923 39.782 38.000 -0.235 0.000 1.307 149 I HN 0.585 nan 8.210 nan 0.000 0.424 150 S N 5.117 120.592 115.700 -0.376 0.000 2.532 150 S HA 0.940 5.412 4.470 0.004 0.000 0.301 150 S C -0.850 173.723 174.600 -0.046 0.000 1.083 150 S CA -0.239 57.889 58.200 -0.120 0.000 1.025 150 S CB 1.692 65.017 63.200 0.208 0.000 1.056 150 S HN 0.761 nan 8.310 nan 0.000 0.494 151 A N 3.899 126.707 122.820 -0.020 0.000 2.381 151 A HA 0.757 5.079 4.320 0.004 0.000 0.299 151 A C -0.764 176.847 177.584 0.046 0.000 1.049 151 A CA -0.775 51.173 52.037 -0.150 0.000 0.715 151 A CB 0.606 19.286 19.000 -0.533 0.000 1.222 151 A HN 0.990 nan 8.150 nan 0.000 0.428 152 I N 0.398 121.014 120.570 0.077 0.000 2.582 152 I HA 0.675 4.847 4.170 0.004 0.000 0.292 152 I C -2.811 173.391 176.117 0.142 0.000 1.066 152 I CA -2.798 58.640 61.300 0.230 0.000 1.053 152 I CB 2.798 40.934 38.000 0.227 0.000 1.241 152 I HN 0.330 nan 8.210 nan 0.000 0.421 153 P HA 0.160 nan 4.420 nan 0.000 0.271 153 P C -0.628 176.728 177.300 0.095 0.000 1.220 153 P CA 0.110 63.322 63.100 0.187 0.000 0.768 153 P CB 1.474 33.358 31.700 0.307 0.000 0.848 154 V N -0.049 119.895 119.914 0.049 0.000 3.087 154 V HA 0.617 4.740 4.120 0.004 0.000 0.306 154 V C -0.570 175.535 176.094 0.018 0.000 1.187 154 V CA -0.727 61.578 62.300 0.010 0.000 0.999 154 V CB 1.855 33.660 31.823 -0.031 0.000 1.049 154 V HN 0.407 nan 8.190 nan 0.000 0.431 155 T N 4.743 119.303 114.554 0.010 0.000 2.795 155 T HA 0.716 5.069 4.350 0.004 0.000 0.282 155 T C -0.291 174.408 174.700 -0.002 0.000 0.980 155 T CA -0.267 61.848 62.100 0.025 0.000 1.012 155 T CB 0.986 69.885 68.868 0.051 0.000 0.936 155 T HN 0.648 nan 8.240 nan 0.000 0.457 156 L N 2.121 123.334 121.223 -0.017 0.000 2.331 156 L HA 0.729 5.071 4.340 0.004 0.000 0.275 156 L C 0.782 177.620 176.870 -0.053 0.000 1.022 156 L CA -1.032 53.783 54.840 -0.042 0.000 0.812 156 L CB 1.565 43.577 42.059 -0.078 0.000 1.257 156 L HN 0.749 nan 8.230 nan 0.000 0.435 157 G N 1.710 110.490 108.800 -0.034 0.000 2.468 157 G HA2 0.550 4.512 3.960 0.004 0.000 0.315 157 G HA3 0.550 4.512 3.960 0.004 0.000 0.315 157 G C -0.950 173.925 174.900 -0.042 0.000 1.203 157 G CA -0.224 44.861 45.100 -0.026 0.000 0.962 157 G HN 0.281 nan 8.290 nan 0.000 0.476 158 V N 3.255 123.128 119.914 -0.068 0.000 2.349 158 V HA 0.362 4.485 4.120 0.004 0.000 0.284 158 V C 0.590 176.694 176.094 0.017 0.000 1.014 158 V CA -0.993 61.279 62.300 -0.047 0.000 0.826 158 V CB 0.848 32.583 31.823 -0.147 0.000 1.009 158 V HN 0.987 nan 8.190 nan 0.000 0.431 159 R N 3.679 124.193 120.500 0.024 0.000 3.225 159 R HA -0.252 4.090 4.340 0.004 0.000 0.245 159 R C 1.389 177.702 176.300 0.023 0.000 0.928 159 R CA 0.804 56.920 56.100 0.027 0.000 0.632 159 R CB -1.472 28.852 30.300 0.039 0.000 1.038 159 R HN 1.508 nan 8.270 nan 0.000 0.461 160 G N -2.671 106.136 108.800 0.012 0.000 2.284 160 G HA2 -0.399 3.563 3.960 0.004 0.000 0.247 160 G HA3 -0.399 3.563 3.960 0.004 0.000 0.247 160 G C 0.270 175.180 174.900 0.017 0.000 1.012 160 G CA 0.538 45.644 45.100 0.010 0.000 0.618 160 G HN 0.798 nan 8.290 nan 0.000 0.521 161 K N 0.656 121.072 120.400 0.026 0.000 2.276 161 K HA 0.755 5.078 4.320 0.004 0.000 0.283 161 K C 0.263 176.861 176.600 -0.003 0.000 1.044 161 K CA 0.179 56.486 56.287 0.034 0.000 0.944 161 K CB 0.577 33.129 32.500 0.088 0.000 1.012 161 K HN 0.609 nan 8.250 nan 0.000 0.472 162 Q N 0.739 120.546 119.800 0.011 0.000 2.267 162 Q HA 0.490 4.833 4.340 0.004 0.000 0.255 162 Q C -1.013 174.982 176.000 -0.009 0.000 0.923 162 Q CA -0.603 55.202 55.803 0.004 0.000 0.925 162 Q CB 1.349 30.107 28.738 0.033 0.000 1.195 162 Q HN 0.513 nan 8.270 nan 0.000 0.417 163 V N 5.382 125.268 119.914 -0.046 0.000 2.398 163 V HA 0.293 4.415 4.120 0.004 0.000 0.282 163 V C -2.410 173.707 176.094 0.038 0.000 1.014 163 V CA -2.024 60.243 62.300 -0.055 0.000 0.838 163 V CB 1.212 32.838 31.823 -0.328 0.000 1.018 163 V HN 0.750 nan 8.190 nan 0.000 0.432 164 P HA 0.237 nan 4.420 nan 0.000 0.260 164 P C -0.048 177.340 177.300 0.146 0.000 1.185 164 P CA 0.972 64.148 63.100 0.125 0.000 0.763 164 P CB 0.581 32.371 31.700 0.150 0.000 0.776 165 S N 1.188 116.940 115.700 0.087 0.000 2.819 165 S HA 0.659 5.132 4.470 0.004 0.000 0.299 165 S C -0.683 173.917 174.600 -0.001 0.000 1.192 165 S CA -0.601 57.641 58.200 0.071 0.000 0.847 165 S CB 1.265 64.513 63.200 0.081 0.000 1.224 165 S HN 0.115 nan 8.310 nan 0.000 0.537 166 V N 0.984 120.872 119.914 -0.044 0.000 3.040 166 V HA 0.587 4.709 4.120 0.004 0.000 0.312 166 V C -0.894 175.171 176.094 -0.048 0.000 1.115 166 V CA -0.650 61.574 62.300 -0.126 0.000 0.998 166 V CB 2.045 33.648 31.823 -0.366 0.000 1.042 166 V HN 0.883 nan 8.190 nan 0.000 0.433 167 E N 2.383 122.559 120.200 -0.040 0.000 2.187 167 E HA 0.546 4.898 4.350 0.004 0.000 0.268 167 E C -1.614 174.972 176.600 -0.022 0.000 0.896 167 E CA -0.598 55.807 56.400 0.008 0.000 0.766 167 E CB 1.443 31.159 29.700 0.025 0.000 1.142 167 E HN 0.464 nan 8.360 nan 0.000 0.408 168 I N 3.875 124.448 120.570 0.004 0.000 2.404 168 I HA 0.493 4.666 4.170 0.004 0.000 0.293 168 I C -0.029 176.056 176.117 -0.055 0.000 0.992 168 I CA -0.691 60.584 61.300 -0.042 0.000 1.149 168 I CB 1.096 39.062 38.000 -0.057 0.000 1.315 168 I HN 0.597 nan 8.210 nan 0.000 0.446 169 N N 4.080 122.704 118.700 -0.126 0.000 3.116 169 N HA 0.414 5.156 4.740 0.004 0.000 0.244 169 N C -0.483 174.903 175.510 -0.206 0.000 1.485 169 N CA -0.404 52.459 53.050 -0.311 0.000 0.884 169 N CB 1.623 39.670 38.487 -0.733 0.000 1.415 169 N HN 0.514 nan 8.380 nan 0.000 0.524 170 F N -1.233 118.868 119.950 0.251 0.000 3.018 170 F HA -0.249 4.281 4.527 0.005 0.000 0.287 170 F C 0.374 176.370 175.800 0.328 0.000 0.813 170 F CA -0.189 58.013 58.000 0.336 0.000 1.209 170 F CB -1.218 37.962 39.000 0.300 0.000 1.321 170 F HN 0.293 nan 8.300 nan 0.000 0.477 171 L N 1.830 123.215 121.223 0.270 0.000 2.500 171 L HA 0.482 4.825 4.340 0.004 0.000 0.272 171 L C -0.018 176.956 176.870 0.174 0.000 1.149 171 L CA -0.170 54.761 54.840 0.151 0.000 0.897 171 L CB 0.882 42.969 42.059 0.046 0.000 1.178 171 L HN 0.364 nan 8.230 nan 0.000 0.473 172 C N 5.015 124.440 119.300 0.209 0.000 2.880 172 C HA 0.808 5.271 4.460 0.004 0.000 0.320 172 C C -0.902 174.157 174.990 0.115 0.000 1.176 172 C CA -0.515 58.595 59.018 0.153 0.000 1.390 172 C CB 1.444 29.363 27.740 0.298 0.000 1.846 172 C HN 0.730 nan 8.230 nan 0.000 0.478 173 V N 5.109 125.059 119.914 0.060 0.000 2.735 173 V HA 0.452 4.574 4.120 0.004 0.000 0.310 173 V C -0.124 176.018 176.094 0.080 0.000 1.061 173 V CA -0.533 61.804 62.300 0.062 0.000 0.913 173 V CB 1.626 33.475 31.823 0.044 0.000 1.005 173 V HN 0.933 nan 8.190 nan 0.000 0.428 174 H N 2.913 121.986 119.070 0.004 0.000 2.897 174 H HA 0.127 4.685 4.556 0.004 0.000 0.347 174 H C 1.095 176.431 175.328 0.012 0.000 1.068 174 H CA 0.711 56.764 56.048 0.009 0.000 1.426 174 H CB 1.020 30.777 29.762 -0.007 0.000 1.410 174 H HN 0.618 nan 8.280 nan 0.000 0.597 175 K N 2.604 123.224 120.400 0.367 0.000 2.211 175 K HA -0.149 4.174 4.320 0.004 0.000 0.204 175 K C 1.152 177.843 176.600 0.152 0.000 1.047 175 K CA 1.449 57.860 56.287 0.207 0.000 0.935 175 K CB 0.168 32.762 32.500 0.157 0.000 0.728 175 K HN 0.699 nan 8.250 nan 0.000 0.452 176 Q N 0.959 120.841 119.800 0.136 0.000 2.819 176 Q HA 0.357 4.699 4.340 0.004 0.000 0.392 176 Q C 0.464 176.467 176.000 0.006 0.000 1.088 176 Q CA 0.003 55.812 55.803 0.010 0.000 1.062 176 Q CB 0.100 28.790 28.738 -0.081 0.000 1.369 176 Q HN 0.291 nan 8.270 nan 0.000 0.434 177 L N -1.949 119.307 121.223 0.055 0.000 4.729 177 L HA 0.287 4.629 4.340 0.004 0.000 0.475 177 L C 0.124 177.033 176.870 0.064 0.000 0.998 177 L CA 0.159 55.041 54.840 0.071 0.000 1.787 177 L CB 0.756 42.865 42.059 0.084 0.000 1.626 177 L HN 0.414 nan 8.230 nan 0.000 0.597 178 R N -0.840 119.693 120.500 0.055 0.000 2.541 178 R HA 0.581 4.924 4.340 0.004 0.000 0.254 178 R C 0.963 177.282 176.300 0.033 0.000 1.130 178 R CA 0.051 56.176 56.100 0.042 0.000 1.152 178 R CB 0.698 31.023 30.300 0.041 0.000 1.222 178 R HN 0.066 nan 8.270 nan 0.000 0.579 179 S N -1.070 114.647 115.700 0.029 0.000 3.225 179 S HA -0.240 4.233 4.470 0.004 0.000 0.308 179 S C 0.818 175.430 174.600 0.019 0.000 1.270 179 S CA 1.926 60.142 58.200 0.026 0.000 1.011 179 S CB -1.125 62.090 63.200 0.025 0.000 1.138 179 S HN 0.808 nan 8.310 nan 0.000 0.661 180 K N 0.412 120.823 120.400 0.018 0.000 2.399 180 K HA 0.428 4.751 4.320 0.004 0.000 0.204 180 K C 0.476 177.075 176.600 -0.001 0.000 1.023 180 K CA 0.282 56.576 56.287 0.010 0.000 1.127 180 K CB -0.260 32.252 32.500 0.020 0.000 0.856 180 K HN 0.509 nan 8.250 nan 0.000 0.514 181 R N -0.571 119.925 120.500 -0.007 0.000 3.127 181 R HA -0.150 4.192 4.340 0.004 0.000 0.247 181 R C 0.826 177.090 176.300 -0.061 0.000 0.896 181 R CA 0.645 56.723 56.100 -0.037 0.000 0.624 181 R CB -1.813 28.465 30.300 -0.036 0.000 1.154 181 R HN 0.510 nan 8.270 nan 0.000 0.474 182 L N -0.988 120.208 121.223 -0.045 0.000 2.316 182 L HA 0.077 4.419 4.340 0.004 0.000 0.207 182 L C 1.893 178.709 176.870 -0.091 0.000 1.070 182 L CA 1.751 56.566 54.840 -0.041 0.000 0.820 182 L CB -0.126 41.940 42.059 0.012 0.000 0.992 182 L HN 0.252 nan 8.230 nan 0.000 0.466 183 T N 1.510 116.005 114.554 -0.099 0.000 2.620 183 T HA -0.168 4.185 4.350 0.004 0.000 0.267 183 T C -0.521 173.997 174.700 -0.304 0.000 1.044 183 T CA 2.567 64.585 62.100 -0.137 0.000 1.161 183 T CB -1.312 67.502 68.868 -0.089 0.000 0.862 183 T HN 0.314 nan 8.240 nan 0.000 0.438 184 P HA -0.022 nan 4.420 nan 0.000 0.218 184 P C 1.574 178.470 177.300 -0.674 0.000 1.148 184 P CA 0.574 63.009 63.100 -1.108 0.000 0.822 184 P CB -0.213 30.697 31.700 -1.316 0.000 0.784 185 V N -0.545 119.180 119.914 -0.316 0.000 2.307 185 V HA -0.229 3.893 4.120 0.004 0.000 0.245 185 V C 2.405 178.503 176.094 0.006 0.000 1.045 185 V CA 1.665 63.912 62.300 -0.088 0.000 1.024 185 V CB -1.387 30.445 31.823 0.015 0.000 0.651 185 V HN 0.069 nan 8.190 nan 0.000 0.449 186 L N -0.446 120.778 121.223 0.002 0.000 2.042 186 L HA -0.180 4.163 4.340 0.004 0.000 0.210 186 L C 2.388 179.174 176.870 -0.140 0.000 1.076 186 L CA 1.681 56.533 54.840 0.021 0.000 0.749 186 L CB -0.593 41.468 42.059 0.004 0.000 0.893 186 L HN 0.269 nan 8.230 nan 0.000 0.432 187 I N -0.430 120.006 120.570 -0.223 0.000 2.493 187 I HA -0.235 3.938 4.170 0.004 0.000 0.254 187 I C 2.395 178.389 176.117 -0.206 0.000 1.160 187 I CA 1.230 62.383 61.300 -0.244 0.000 1.445 187 I CB -0.224 37.608 38.000 -0.280 0.000 1.086 187 I HN 0.225 nan 8.210 nan 0.000 0.433 188 K N 0.332 120.632 120.400 -0.168 0.000 2.186 188 K HA -0.147 4.175 4.320 0.004 0.000 0.202 188 K C 2.024 178.545 176.600 -0.132 0.000 1.052 188 K CA 0.815 57.052 56.287 -0.084 0.000 0.965 188 K CB 0.040 32.529 32.500 -0.018 0.000 0.746 188 K HN 0.046 nan 8.250 nan 0.000 0.457 189 E N 1.446 121.544 120.200 -0.171 0.000 2.107 189 E HA -0.137 4.215 4.350 0.004 0.000 0.191 189 E C 1.677 178.057 176.600 -0.368 0.000 0.982 189 E CA 0.708 56.915 56.400 -0.322 0.000 0.809 189 E CB -0.059 29.278 29.700 -0.605 0.000 0.756 189 E HN 0.119 nan 8.360 nan 0.000 0.459 190 I N 0.154 120.520 120.570 -0.340 0.000 2.353 190 I HA -0.152 4.020 4.170 0.004 0.000 0.248 190 I C 1.850 177.727 176.117 -0.400 0.000 1.119 190 I CA 1.462 62.537 61.300 -0.375 0.000 1.417 190 I CB -0.604 37.177 38.000 -0.364 0.000 1.078 190 I HN 0.071 nan 8.210 nan 0.000 0.421 191 T N 0.951 115.289 114.554 -0.360 0.000 2.746 191 T HA -0.193 4.160 4.350 0.004 0.000 0.267 191 T C 2.053 176.596 174.700 -0.263 0.000 1.039 191 T CA 1.586 63.469 62.100 -0.363 0.000 1.142 191 T CB -0.305 68.361 68.868 -0.336 0.000 0.866 191 T HN 0.353 nan 8.240 nan 0.000 0.444 192 R N 1.117 121.497 120.500 -0.200 0.000 2.082 192 R HA -0.080 4.263 4.340 0.004 0.000 0.234 192 R C 2.561 178.768 176.300 -0.156 0.000 1.136 192 R CA 1.476 57.491 56.100 -0.141 0.000 0.935 192 R CB -0.153 30.073 30.300 -0.124 0.000 0.842 192 R HN 0.308 nan 8.270 nan 0.000 0.430 193 R N -0.162 120.236 120.500 -0.171 0.000 2.127 193 R HA -0.110 4.233 4.340 0.004 0.000 0.238 193 R C 2.270 178.590 176.300 0.034 0.000 1.134 193 R CA 1.485 57.552 56.100 -0.055 0.000 0.975 193 R CB -0.230 30.060 30.300 -0.016 0.000 0.865 193 R HN 0.176 nan 8.270 nan 0.000 0.447 194 V N 1.244 121.015 119.914 -0.240 0.000 2.346 194 V HA -0.188 3.934 4.120 0.004 0.000 0.244 194 V C 1.701 177.595 176.094 -0.333 0.000 1.037 194 V CA 1.640 63.728 62.300 -0.354 0.000 1.029 194 V CB -0.514 30.907 31.823 -0.671 0.000 0.663 194 V HN 0.402 nan 8.190 nan 0.000 0.454 195 N N 0.116 118.565 118.700 -0.418 0.000 2.205 195 N HA -0.253 4.490 4.740 0.004 0.000 0.186 195 N C 1.737 176.930 175.510 -0.529 0.000 1.015 195 N CA 1.102 53.741 53.050 -0.685 0.000 0.862 195 N CB -0.108 38.177 38.487 -0.336 0.000 0.986 195 N HN 0.213 nan 8.380 nan 0.000 0.429 196 K N 0.716 120.979 120.400 -0.230 0.000 2.504 196 K HA 0.062 4.385 4.320 0.004 0.000 0.195 196 K C 0.387 176.925 176.600 -0.103 0.000 1.036 196 K CA 0.574 56.791 56.287 -0.116 0.000 0.984 196 K CB -0.019 32.446 32.500 -0.059 0.000 0.788 196 K HN 0.188 nan 8.250 nan 0.000 0.488 197 C N 0.895 120.120 119.300 -0.125 0.000 2.760 197 C HA 0.231 4.694 4.460 0.004 0.000 0.293 197 C C -0.303 174.601 174.990 -0.143 0.000 1.383 197 C CA -0.650 58.330 59.018 -0.063 0.000 1.771 197 C CB -1.169 26.635 27.740 0.107 0.000 2.353 197 C HN 0.554 nan 8.230 nan 0.000 0.578 198 D N 1.337 121.547 120.400 -0.317 0.000 2.699 198 D HA -0.149 4.493 4.640 0.004 0.000 0.239 198 D C -0.480 175.506 176.300 -0.523 0.000 1.136 198 D CA 0.734 54.511 54.000 -0.372 0.000 0.668 198 D CB -0.663 40.148 40.800 0.019 0.000 1.060 198 D HN 0.327 nan 8.370 nan 0.000 0.429 199 I N 0.236 120.314 120.570 -0.821 0.000 2.439 199 I HA 0.189 4.361 4.170 0.004 0.000 0.283 199 I C 0.382 176.052 176.117 -0.746 0.000 1.023 199 I CA -0.536 60.454 61.300 -0.516 0.000 1.100 199 I CB 1.017 38.864 38.000 -0.256 0.000 1.238 199 I HN 0.095 nan 8.210 nan 0.000 0.445 200 W N 4.961 126.176 121.300 -0.141 0.000 3.102 200 W HA 0.304 4.967 4.660 0.005 0.000 0.401 200 W C 0.507 176.702 176.519 -0.540 0.000 1.070 200 W CA -0.152 57.000 57.345 -0.322 0.000 1.921 200 W CB 0.175 29.393 29.460 -0.404 0.000 1.118 200 W HN 0.394 nan 8.180 nan 0.000 0.647 201 H N -0.248 118.991 119.070 0.283 0.000 3.008 201 H HA 0.795 5.353 4.556 0.004 0.000 0.354 201 H C -0.707 174.735 175.328 0.190 0.000 1.252 201 H CA -1.065 55.176 56.048 0.322 0.000 1.117 201 H CB 1.652 31.563 29.762 0.247 0.000 1.857 201 H HN -0.176 nan 8.280 nan 0.000 0.547 202 A N 1.211 124.269 122.820 0.397 0.000 2.608 202 A HA 0.485 4.808 4.320 0.004 0.000 0.292 202 A C -1.937 175.837 177.584 0.317 0.000 1.066 202 A CA -0.585 51.602 52.037 0.250 0.000 0.676 202 A CB 2.057 21.136 19.000 0.132 0.000 1.277 202 A HN 0.403 nan 8.150 nan 0.000 0.413 203 L N 1.840 123.197 121.223 0.223 0.000 2.322 203 L HA 0.905 5.248 4.340 0.004 0.000 0.281 203 L C -1.178 175.834 176.870 0.237 0.000 1.014 203 L CA -0.358 54.590 54.840 0.181 0.000 0.815 203 L CB 1.176 43.306 42.059 0.119 0.000 1.247 203 L HN 0.903 nan 8.230 nan 0.000 0.421 204 Y N 0.900 121.278 120.300 0.129 0.000 2.588 204 Y HA 0.911 5.464 4.550 0.004 0.000 0.343 204 Y C -0.587 175.362 175.900 0.081 0.000 1.065 204 Y CA -0.764 57.386 58.100 0.085 0.000 1.038 204 Y CB 1.131 39.648 38.460 0.095 0.000 1.297 204 Y HN 0.692 nan 8.280 nan 0.000 0.467 205 T N -0.415 114.169 114.554 0.049 0.000 2.908 205 T HA 0.981 5.334 4.350 0.004 0.000 0.290 205 T C -0.715 174.045 174.700 0.100 0.000 1.034 205 T CA -0.409 61.587 62.100 -0.173 0.000 1.010 205 T CB 1.745 70.324 68.868 -0.481 0.000 1.068 205 T HN 1.613 nan 8.240 nan 0.000 0.481 206 A N 0.413 123.304 122.820 0.118 0.000 2.589 206 A HA 0.826 5.149 4.320 0.004 0.000 0.296 206 A C 0.789 178.478 177.584 0.175 0.000 1.062 206 A CA -0.396 51.776 52.037 0.225 0.000 0.686 206 A CB 1.016 20.235 19.000 0.364 0.000 1.282 206 A HN 1.157 nan 8.150 nan 0.000 0.404 207 G N 1.116 110.024 108.800 0.179 0.000 2.454 207 G HA2 0.204 4.166 3.960 0.004 0.000 0.214 207 G HA3 0.204 4.166 3.960 0.004 0.000 0.214 207 G C 0.993 176.010 174.900 0.195 0.000 1.217 207 G CA 0.829 46.043 45.100 0.189 0.000 0.799 207 G HN 1.477 nan 8.290 nan 0.000 0.538 208 I N 0.150 120.835 120.570 0.192 0.000 3.058 208 I HA 0.171 4.343 4.170 0.004 0.000 0.299 208 I C -0.210 176.043 176.117 0.226 0.000 1.238 208 I CA -0.645 60.769 61.300 0.188 0.000 1.423 208 I CB 0.350 38.457 38.000 0.180 0.000 1.330 208 I HN -0.092 nan 8.210 nan 0.000 0.589 209 V N 6.748 126.793 119.914 0.220 0.000 2.461 209 V HA 0.401 4.524 4.120 0.004 0.000 0.275 209 V C 0.497 176.774 176.094 0.305 0.000 1.047 209 V CA -0.268 62.197 62.300 0.275 0.000 0.955 209 V CB 0.733 32.678 31.823 0.203 0.000 0.988 209 V HN 0.541 nan 8.190 nan 0.000 0.471 210 L N 5.374 126.750 121.223 0.255 0.000 2.309 210 L HA 0.537 4.880 4.340 0.004 0.000 0.261 210 L C -2.586 174.080 176.870 -0.341 0.000 1.021 210 L CA -2.327 52.389 54.840 -0.206 0.000 0.823 210 L CB 2.758 44.346 42.059 -0.786 0.000 1.366 210 L HN 0.353 nan 8.230 nan 0.000 0.423 211 P HA 0.045 nan 4.420 nan 0.000 0.256 211 P C -0.435 176.424 177.300 -0.735 0.000 1.189 211 P CA 0.612 62.891 63.100 -1.368 0.000 0.808 211 P CB 0.329 31.478 31.700 -0.917 0.000 0.793 212 A N 3.849 126.352 122.820 -0.528 0.000 3.568 212 A HA -0.049 4.274 4.320 0.004 0.000 0.251 212 A C -2.303 175.360 177.584 0.131 0.000 1.293 212 A CA -0.732 51.237 52.037 -0.112 0.000 0.770 212 A CB -2.151 16.766 19.000 -0.138 0.000 1.004 212 A HN 0.347 nan 8.150 nan 0.000 0.478 213 P HA 0.406 nan 4.420 nan 0.000 0.278 213 P C 0.932 178.173 177.300 -0.098 0.000 1.238 213 P CA -0.019 62.968 63.100 -0.188 0.000 0.794 213 P CB 1.531 33.131 31.700 -0.165 0.000 0.955 214 V N 0.739 120.571 119.914 -0.136 0.000 3.174 214 V HA 0.061 4.184 4.120 0.004 0.000 0.254 214 V C 1.232 177.298 176.094 -0.047 0.000 1.120 214 V CA 1.321 63.592 62.300 -0.049 0.000 1.114 214 V CB -0.037 31.772 31.823 -0.023 0.000 0.756 214 V HN 0.800 nan 8.190 nan 0.000 0.467 215 S N -1.762 113.907 115.700 -0.052 0.000 2.611 215 S HA 0.519 4.992 4.470 0.004 0.000 0.270 215 S C -1.140 173.487 174.600 0.045 0.000 1.131 215 S CA -0.301 57.881 58.200 -0.030 0.000 0.826 215 S CB 2.127 65.260 63.200 -0.111 0.000 1.095 215 S HN 0.165 nan 8.310 nan 0.000 0.461 216 T N 1.884 116.473 114.554 0.059 0.000 2.921 216 T HA 0.668 5.021 4.350 0.004 0.000 0.297 216 T C -1.018 173.777 174.700 0.157 0.000 1.013 216 T CA -0.394 61.785 62.100 0.130 0.000 0.990 216 T CB 0.890 69.804 68.868 0.078 0.000 1.023 216 T HN 0.768 nan 8.240 nan 0.000 0.447 217 C N 1.782 121.206 119.300 0.208 0.000 2.913 217 C HA 0.800 5.262 4.460 0.004 0.000 0.322 217 C C 0.074 175.093 174.990 0.047 0.000 1.292 217 C CA -1.032 58.060 59.018 0.122 0.000 1.649 217 C CB 1.964 29.757 27.740 0.087 0.000 2.139 217 C HN 0.933 nan 8.230 nan 0.000 0.475 218 R N -0.031 120.396 120.500 -0.121 0.000 2.711 218 R HA 0.502 4.845 4.340 0.004 0.000 0.284 218 R C -1.678 174.426 176.300 -0.326 0.000 0.968 218 R CA -0.397 55.417 56.100 -0.476 0.000 0.924 218 R CB 0.972 30.871 30.300 -0.669 0.000 1.162 218 R HN 0.818 nan 8.270 nan 0.000 0.465 219 Y N 1.700 121.831 120.300 -0.282 0.000 2.335 219 Y HA 0.131 4.683 4.550 0.004 0.000 0.331 219 Y C 0.685 176.314 175.900 -0.451 0.000 1.094 219 Y CA -0.004 57.977 58.100 -0.198 0.000 1.253 219 Y CB 1.514 39.984 38.460 0.017 0.000 1.203 219 Y HN 0.535 nan 8.280 nan 0.000 0.508 220 T N 0.479 114.876 114.554 -0.261 0.000 2.887 220 T HA 0.484 4.836 4.350 0.004 0.000 0.288 220 T C -1.066 173.392 174.700 -0.403 0.000 1.021 220 T CA -1.059 60.824 62.100 -0.361 0.000 1.000 220 T CB 1.392 70.216 68.868 -0.074 0.000 1.034 220 T HN 0.505 nan 8.240 nan 0.000 0.467 221 H N 1.501 120.664 119.070 0.156 0.000 2.658 221 H HA 0.492 5.050 4.556 0.004 0.000 0.337 221 H C -0.519 174.839 175.328 0.051 0.000 1.009 221 H CA -0.691 55.408 56.048 0.085 0.000 1.231 221 H CB 1.690 31.438 29.762 -0.023 0.000 1.508 221 H HN 0.616 nan 8.280 nan 0.000 0.517 222 R N 3.990 124.531 120.500 0.069 0.000 2.265 222 R HA 0.326 4.668 4.340 0.004 0.000 0.328 222 R C -2.866 173.356 176.300 -0.129 0.000 0.969 222 R CA -1.754 54.217 56.100 -0.215 0.000 0.832 222 R CB 0.923 30.725 30.300 -0.830 0.000 1.139 222 R HN 0.294 nan 8.270 nan 0.000 0.457 223 P HA 0.067 nan 4.420 nan 0.000 0.271 223 P C -0.344 176.907 177.300 -0.082 0.000 1.216 223 P CA -0.017 63.046 63.100 -0.061 0.000 0.776 223 P CB 0.947 32.694 31.700 0.077 0.000 0.881 224 L N 1.245 122.399 121.223 -0.115 0.000 2.738 224 L HA 0.274 4.617 4.340 0.004 0.000 0.175 224 L C 0.460 177.284 176.870 -0.077 0.000 1.125 224 L CA 0.297 55.054 54.840 -0.137 0.000 0.857 224 L CB -0.344 41.583 42.059 -0.220 0.000 1.300 224 L HN 0.147 nan 8.230 nan 0.000 0.499 225 N N 0.564 119.203 118.700 -0.102 0.000 3.188 225 N HA 0.017 4.760 4.740 0.004 0.000 0.279 225 N C 0.287 175.774 175.510 -0.038 0.000 1.213 225 N CA -0.184 52.830 53.050 -0.060 0.000 1.138 225 N CB 0.199 38.627 38.487 -0.099 0.000 1.417 225 N HN 0.278 nan 8.380 nan 0.000 0.526 226 W N 2.593 123.834 121.300 -0.097 0.000 2.277 226 W HA -0.333 4.329 4.660 0.005 0.000 0.330 226 W C 2.258 178.737 176.519 -0.066 0.000 1.263 226 W CA 1.958 59.256 57.345 -0.078 0.000 1.211 226 W CB -0.063 29.362 29.460 -0.059 0.000 1.167 226 W HN 0.263 nan 8.180 nan 0.000 0.459 227 K N 1.122 121.831 120.400 0.514 0.000 2.097 227 K HA -0.333 3.990 4.320 0.004 0.000 0.214 227 K C 2.017 178.610 176.600 -0.012 0.000 1.052 227 K CA 2.629 59.135 56.287 0.366 0.000 0.932 227 K CB -0.848 31.818 32.500 0.276 0.000 0.716 227 K HN 0.222 nan 8.250 nan 0.000 0.455 228 K N -0.146 120.213 120.400 -0.069 0.000 2.209 228 K HA -0.112 4.211 4.320 0.004 0.000 0.204 228 K C 2.015 178.366 176.600 -0.415 0.000 1.048 228 K CA 1.362 57.510 56.287 -0.231 0.000 0.940 228 K CB -0.063 32.324 32.500 -0.189 0.000 0.729 228 K HN 0.228 nan 8.250 nan 0.000 0.451 229 L N -0.405 120.547 121.223 -0.450 0.000 2.049 229 L HA -0.153 4.189 4.340 0.004 0.000 0.203 229 L C 2.980 179.574 176.870 -0.461 0.000 1.074 229 L CA 1.603 56.150 54.840 -0.487 0.000 0.749 229 L CB -0.920 40.795 42.059 -0.573 0.000 0.907 229 L HN 0.298 nan 8.230 nan 0.000 0.439 230 Y N -0.096 119.786 120.300 -0.697 0.000 2.256 230 Y HA -0.237 4.316 4.550 0.004 0.000 0.288 230 Y C 2.462 178.233 175.900 -0.216 0.000 1.155 230 Y CA 1.984 59.794 58.100 -0.484 0.000 1.203 230 Y CB -0.697 37.431 38.460 -0.553 0.000 0.980 230 Y HN 0.212 nan 8.280 nan 0.000 0.530 231 E N -0.051 120.026 120.200 -0.205 0.000 2.077 231 E HA -0.158 4.194 4.350 0.004 0.000 0.193 231 E C 2.251 178.774 176.600 -0.128 0.000 0.989 231 E CA 2.192 58.524 56.400 -0.113 0.000 0.800 231 E CB -0.641 28.995 29.700 -0.107 0.000 0.746 231 E HN 0.784 nan 8.360 nan 0.000 0.452 232 V N -2.022 117.767 119.914 -0.209 0.000 3.623 232 V HA 0.071 4.193 4.120 0.004 0.000 0.271 232 V C 0.280 176.450 176.094 0.126 0.000 1.248 232 V CA 0.685 62.930 62.300 -0.090 0.000 1.156 232 V CB -0.085 31.595 31.823 -0.239 0.000 0.870 232 V HN 0.032 nan 8.190 nan 0.000 0.453 233 D N -1.179 119.234 120.400 0.021 0.000 2.981 233 D HA -0.199 4.443 4.640 0.004 0.000 0.203 233 D C 0.406 176.655 176.300 -0.085 0.000 1.049 233 D CA 1.046 55.034 54.000 -0.020 0.000 1.003 233 D CB -1.633 39.158 40.800 -0.014 0.000 1.085 233 D HN 0.574 nan 8.370 nan 0.000 0.432 234 F N 0.799 120.588 119.950 -0.267 0.000 2.811 234 F HA 0.158 4.687 4.527 0.004 0.000 0.301 234 F C 1.163 176.784 175.800 -0.298 0.000 1.151 234 F CA 0.939 58.758 58.000 -0.302 0.000 1.412 234 F CB 0.664 39.440 39.000 -0.372 0.000 1.113 234 F HN -0.242 nan 8.300 nan 0.000 0.579 235 T N -1.090 113.352 114.554 -0.187 0.000 2.993 235 T HA 0.557 4.910 4.350 0.004 0.000 0.312 235 T C 0.184 174.790 174.700 -0.157 0.000 1.115 235 T CA -0.815 61.155 62.100 -0.216 0.000 1.027 235 T CB 1.679 70.291 68.868 -0.425 0.000 1.116 235 T HN 0.091 nan 8.240 nan 0.000 0.464 236 G N 1.071 109.854 108.800 -0.028 0.000 2.504 236 G HA2 0.641 4.604 3.960 0.004 0.000 0.288 236 G HA3 0.641 4.604 3.960 0.004 0.000 0.288 236 G C -1.071 173.936 174.900 0.179 0.000 1.182 236 G CA -0.546 44.581 45.100 0.045 0.000 0.894 236 G HN 0.729 nan 8.290 nan 0.000 0.521 237 L N 2.358 123.698 121.223 0.194 0.000 2.343 237 L HA 0.434 4.777 4.340 0.004 0.000 0.278 237 L C -1.847 175.119 176.870 0.159 0.000 0.996 237 L CA -1.869 53.143 54.840 0.286 0.000 0.831 237 L CB 2.299 44.551 42.059 0.323 0.000 1.232 237 L HN 0.390 nan 8.230 nan 0.000 0.413 238 P HA 0.179 nan 4.420 nan 0.000 0.281 238 P C -0.357 176.990 177.300 0.078 0.000 1.252 238 P CA -0.313 62.833 63.100 0.076 0.000 0.778 238 P CB 1.770 33.488 31.700 0.031 0.000 0.895 239 D N 3.081 123.517 120.400 0.060 0.000 2.133 239 D HA -0.117 4.526 4.640 0.004 0.000 0.195 239 D C 1.976 178.309 176.300 0.056 0.000 0.997 239 D CA 1.837 55.869 54.000 0.052 0.000 0.840 239 D CB -0.404 40.420 40.800 0.040 0.000 0.947 239 D HN 0.627 nan 8.370 nan 0.000 0.452 240 G N -2.467 106.375 108.800 0.071 0.000 3.181 240 G HA2 -0.074 3.889 3.960 0.004 0.000 0.219 240 G HA3 -0.074 3.889 3.960 0.004 0.000 0.219 240 G C 0.553 175.560 174.900 0.178 0.000 1.182 240 G CA 0.070 45.226 45.100 0.093 0.000 0.791 240 G HN 0.280 nan 8.290 nan 0.000 0.537 241 H N -0.947 118.104 119.070 -0.031 0.000 3.230 241 H HA 0.218 4.776 4.556 0.004 0.000 0.259 241 H C 0.951 176.221 175.328 -0.095 0.000 1.195 241 H CA -0.157 55.856 56.048 -0.058 0.000 1.112 241 H CB 0.309 30.039 29.762 -0.053 0.000 1.638 241 H HN 0.156 nan 8.280 nan 0.000 0.624 242 T N 0.527 115.085 114.554 0.007 0.000 2.168 242 T HA -0.284 4.069 4.350 0.004 0.000 0.320 242 T C 1.704 176.323 174.700 -0.134 0.000 0.993 242 T CA 1.338 63.411 62.100 -0.045 0.000 1.769 242 T CB 0.178 69.020 68.868 -0.042 0.000 1.159 242 T HN 0.748 nan 8.240 nan 0.000 0.388 243 E N 1.934 122.052 120.200 -0.137 0.000 2.348 243 E HA -0.386 3.967 4.350 0.004 0.000 0.234 243 E C 1.755 178.173 176.600 -0.302 0.000 1.110 243 E CA 2.351 58.601 56.400 -0.250 0.000 0.987 243 E CB -0.185 29.477 29.700 -0.063 0.000 0.834 243 E HN 0.823 nan 8.360 nan 0.000 0.468 244 E N 0.548 120.637 120.200 -0.186 0.000 2.058 244 E HA -0.230 4.123 4.350 0.004 0.000 0.194 244 E C 1.591 178.058 176.600 -0.222 0.000 0.997 244 E CA 1.787 58.086 56.400 -0.169 0.000 0.801 244 E CB -0.186 29.445 29.700 -0.115 0.000 0.746 244 E HN 0.378 nan 8.360 nan 0.000 0.450 245 D N -0.064 120.195 120.400 -0.235 0.000 2.219 245 D HA -0.155 4.487 4.640 0.004 0.000 0.205 245 D C 2.028 178.139 176.300 -0.315 0.000 0.970 245 D CA 0.704 54.550 54.000 -0.258 0.000 0.851 245 D CB -0.043 40.577 40.800 -0.299 0.000 0.943 245 D HN 0.234 nan 8.370 nan 0.000 0.488 246 M N 0.990 120.306 119.600 -0.474 0.000 2.315 246 M HA -0.128 4.354 4.480 0.004 0.000 0.264 246 M C 2.652 178.547 176.300 -0.675 0.000 1.075 246 M CA 1.142 55.957 55.300 -0.808 0.000 1.093 246 M CB -1.413 30.113 32.600 -1.791 0.000 1.251 246 M HN 0.005 nan 8.290 nan 0.000 0.449 247 I N 0.347 120.537 120.570 -0.632 0.000 2.236 247 I HA -0.306 3.866 4.170 0.004 0.000 0.249 247 I C 2.523 178.528 176.117 -0.186 0.000 1.102 247 I CA 1.457 62.588 61.300 -0.281 0.000 1.365 247 I CB -1.007 36.903 38.000 -0.150 0.000 1.051 247 I HN 0.303 nan 8.210 nan 0.000 0.420 248 A N 0.676 123.376 122.820 -0.200 0.000 1.969 248 A HA -0.178 4.144 4.320 0.004 0.000 0.218 248 A C 2.421 179.934 177.584 -0.119 0.000 1.169 248 A CA 2.124 54.076 52.037 -0.141 0.000 0.635 248 A CB -0.817 18.096 19.000 -0.144 0.000 0.810 248 A HN 0.521 nan 8.150 nan 0.000 0.445 249 E N 0.263 120.380 120.200 -0.138 0.000 2.086 249 E HA -0.109 4.244 4.350 0.004 0.000 0.190 249 E C 1.691 178.254 176.600 -0.062 0.000 0.975 249 E CA 0.914 57.262 56.400 -0.088 0.000 0.813 249 E CB -0.876 28.782 29.700 -0.071 0.000 0.768 249 E HN 0.691 nan 8.360 nan 0.000 0.457 250 N N 0.788 119.446 118.700 -0.071 0.000 2.453 250 N HA 0.074 4.817 4.740 0.004 0.000 0.183 250 N C 1.191 176.676 175.510 -0.041 0.000 1.041 250 N CA 0.674 53.707 53.050 -0.028 0.000 0.900 250 N CB -0.258 38.258 38.487 0.049 0.000 0.961 250 N HN 0.554 nan 8.380 nan 0.000 0.443 251 A N 1.152 123.941 122.820 -0.052 0.000 2.653 251 A HA 0.111 4.434 4.320 0.004 0.000 0.227 251 A C -0.019 177.529 177.584 -0.060 0.000 1.066 251 A CA 0.566 52.569 52.037 -0.056 0.000 0.771 251 A CB 0.041 19.009 19.000 -0.054 0.000 0.980 251 A HN 0.275 nan 8.150 nan 0.000 0.507 252 L N 1.680 122.849 121.223 -0.090 0.000 2.592 252 L HA 0.510 4.852 4.340 0.004 0.000 0.258 252 L C -2.332 174.436 176.870 -0.171 0.000 0.926 252 L CA -0.870 53.883 54.840 -0.144 0.000 0.885 252 L CB 1.630 43.566 42.059 -0.204 0.000 1.380 252 L HN 0.622 nan 8.230 nan 0.000 0.415 253 P HA 0.191 nan 4.420 nan 0.000 0.271 253 P C -0.226 176.965 177.300 -0.182 0.000 1.212 253 P CA 0.326 63.318 63.100 -0.179 0.000 0.788 253 P CB 0.638 32.206 31.700 -0.221 0.000 0.865 254 A N 0.517 123.255 122.820 -0.135 0.000 2.220 254 A HA 0.147 4.470 4.320 0.004 0.000 0.211 254 A C 0.315 177.829 177.584 -0.116 0.000 1.176 254 A CA 0.751 52.715 52.037 -0.120 0.000 0.834 254 A CB -0.348 18.600 19.000 -0.085 0.000 0.868 254 A HN 0.585 nan 8.150 nan 0.000 0.488 255 K N -0.393 119.935 120.400 -0.121 0.000 2.426 255 K HA 0.572 4.895 4.320 0.004 0.000 0.251 255 K C -0.076 176.445 176.600 -0.133 0.000 0.941 255 K CA -0.085 56.141 56.287 -0.102 0.000 0.808 255 K CB 0.318 32.780 32.500 -0.065 0.000 1.265 255 K HN 0.029 nan 8.250 nan 0.000 0.432 256 T N -0.625 113.858 114.554 -0.117 0.000 2.640 256 T HA 0.199 4.551 4.350 0.004 0.000 0.316 256 T C 0.203 174.854 174.700 -0.082 0.000 1.036 256 T CA -0.216 61.809 62.100 -0.126 0.000 1.009 256 T CB 0.202 69.024 68.868 -0.077 0.000 1.017 256 T HN 0.703 nan 8.240 nan 0.000 0.530 257 K N -1.151 119.217 120.400 -0.053 0.000 2.553 257 K HA 0.203 4.526 4.320 0.004 0.000 0.205 257 K C 0.234 176.846 176.600 0.019 0.000 1.168 257 K CA -0.295 55.987 56.287 -0.009 0.000 1.043 257 K CB 1.044 33.555 32.500 0.018 0.000 0.967 257 K HN 0.611 nan 8.250 nan 0.000 0.585 258 T N 0.973 115.543 114.554 0.027 0.000 2.767 258 T HA 0.508 4.860 4.350 0.004 0.000 0.284 258 T C -0.272 174.456 174.700 0.046 0.000 0.973 258 T CA -0.564 61.562 62.100 0.044 0.000 0.996 258 T CB 0.882 69.788 68.868 0.063 0.000 0.927 258 T HN 0.256 nan 8.240 nan 0.000 0.456 259 A N 3.202 126.045 122.820 0.039 0.000 2.548 259 A HA 0.493 4.815 4.320 0.004 0.000 0.247 259 A C 1.656 179.266 177.584 0.044 0.000 1.067 259 A CA 0.520 52.578 52.037 0.036 0.000 0.757 259 A CB -1.076 17.942 19.000 0.030 0.000 0.996 259 A HN 2.070 nan 8.150 nan 0.000 0.504 260 G N 1.405 110.231 108.800 0.043 0.000 2.176 260 G HA2 -0.207 3.756 3.960 0.004 0.000 0.253 260 G HA3 -0.207 3.756 3.960 0.004 0.000 0.253 260 G C 0.347 175.284 174.900 0.061 0.000 0.979 260 G CA 0.166 45.294 45.100 0.047 0.000 0.641 260 G HN 1.116 nan 8.290 nan 0.000 0.530 261 L N 1.488 122.755 121.223 0.074 0.000 2.699 261 L HA 0.278 4.621 4.340 0.004 0.000 0.283 261 L C 1.389 178.321 176.870 0.103 0.000 1.166 261 L CA 0.345 55.245 54.840 0.101 0.000 1.043 261 L CB -0.059 42.066 42.059 0.109 0.000 1.369 261 L HN 0.550 nan 8.230 nan 0.000 0.462 262 R N 4.674 125.232 120.500 0.098 0.000 2.424 262 R HA 0.498 4.841 4.340 0.004 0.000 0.166 262 R C -0.686 175.691 176.300 0.128 0.000 1.347 262 R CA -0.481 55.672 56.100 0.088 0.000 1.274 262 R CB 0.678 31.006 30.300 0.047 0.000 1.949 262 R HN 0.547 nan 8.270 nan 0.000 0.537 263 K N 0.194 120.612 120.400 0.029 0.000 2.551 263 K HA 0.273 4.595 4.320 0.004 0.000 0.269 263 K C -1.543 174.976 176.600 -0.135 0.000 0.949 263 K CA -0.941 55.277 56.287 -0.115 0.000 0.849 263 K CB 1.321 33.705 32.500 -0.194 0.000 1.411 263 K HN 0.264 nan 8.250 nan 0.000 0.432 264 L N 1.956 123.058 121.223 -0.202 0.000 2.540 264 L HA 0.220 4.563 4.340 0.004 0.000 0.276 264 L C -0.865 175.952 176.870 -0.089 0.000 1.212 264 L CA 1.109 55.886 54.840 -0.105 0.000 0.893 264 L CB -0.072 41.939 42.059 -0.081 0.000 1.138 264 L HN 0.607 nan 8.230 nan 0.000 0.491 265 K N 3.528 123.904 120.400 -0.041 0.000 2.477 265 K HA 0.417 4.739 4.320 0.004 0.000 0.255 265 K C 0.728 177.327 176.600 -0.002 0.000 0.952 265 K CA -0.017 56.252 56.287 -0.030 0.000 0.826 265 K CB 1.648 34.132 32.500 -0.026 0.000 1.331 265 K HN 0.423 nan 8.250 nan 0.000 0.437 266 K N 1.384 121.787 120.400 0.004 0.000 2.113 266 K HA -0.210 4.113 4.320 0.004 0.000 0.208 266 K C 1.563 178.173 176.600 0.016 0.000 1.047 266 K CA 2.334 58.635 56.287 0.023 0.000 0.928 266 K CB -0.463 32.048 32.500 0.019 0.000 0.716 266 K HN 0.600 nan 8.250 nan 0.000 0.446 267 E N 1.213 121.416 120.200 0.005 0.000 2.110 267 E HA -0.108 4.245 4.350 0.004 0.000 0.193 267 E C 1.846 178.446 176.600 -0.001 0.000 0.988 267 E CA 1.299 57.700 56.400 0.001 0.000 0.804 267 E CB -0.041 29.658 29.700 -0.001 0.000 0.745 267 E HN 0.656 nan 8.360 nan 0.000 0.458 268 D N 0.090 120.491 120.400 0.001 0.000 2.219 268 D HA -0.114 4.529 4.640 0.004 0.000 0.205 268 D C 1.709 178.000 176.300 -0.015 0.000 0.970 268 D CA 0.392 54.390 54.000 -0.004 0.000 0.851 268 D CB -0.067 40.731 40.800 -0.003 0.000 0.943 268 D HN 0.109 nan 8.370 nan 0.000 0.488 269 I N 2.138 122.710 120.570 0.003 0.000 2.109 269 I HA -0.321 3.851 4.170 0.004 0.000 0.233 269 I C 1.933 177.987 176.117 -0.105 0.000 1.005 269 I CA 1.471 62.757 61.300 -0.023 0.000 1.294 269 I CB -1.358 36.652 38.000 0.017 0.000 1.005 269 I HN 0.032 nan 8.210 nan 0.000 0.392 270 D N 0.103 120.456 120.400 -0.079 0.000 2.191 270 D HA -0.291 4.352 4.640 0.004 0.000 0.190 270 D C 2.158 178.440 176.300 -0.030 0.000 1.007 270 D CA 2.040 56.000 54.000 -0.066 0.000 0.865 270 D CB -0.311 40.465 40.800 -0.039 0.000 0.929 270 D HN 0.572 nan 8.370 nan 0.000 0.447 271 Q N 0.118 119.900 119.800 -0.030 0.000 2.049 271 Q HA -0.074 4.269 4.340 0.004 0.000 0.198 271 Q C 2.234 178.210 176.000 -0.041 0.000 0.971 271 Q CA 0.810 56.605 55.803 -0.014 0.000 0.833 271 Q CB -0.037 28.700 28.738 -0.002 0.000 0.896 271 Q HN 0.128 nan 8.270 nan 0.000 0.434 272 V N 0.455 120.310 119.914 -0.099 0.000 2.759 272 V HA -0.177 3.946 4.120 0.004 0.000 0.256 272 V C 1.753 177.650 176.094 -0.329 0.000 1.080 272 V CA 1.516 63.710 62.300 -0.178 0.000 1.101 272 V CB -0.511 31.171 31.823 -0.235 0.000 0.698 272 V HN 0.526 nan 8.190 nan 0.000 0.477 273 F N 1.272 120.835 119.950 -0.645 0.000 2.206 273 F HA -0.040 4.489 4.527 0.004 0.000 0.298 273 F C 2.197 177.827 175.800 -0.283 0.000 1.090 273 F CA 2.097 59.611 58.000 -0.809 0.000 1.323 273 F CB -0.064 38.473 39.000 -0.771 0.000 1.028 273 F HN 0.267 nan 8.300 nan 0.000 0.492 274 E N 0.091 120.264 120.200 -0.044 0.000 2.285 274 E HA -0.118 4.234 4.350 0.004 0.000 0.194 274 E C 1.904 178.508 176.600 0.007 0.000 0.997 274 E CA 0.810 57.194 56.400 -0.027 0.000 0.845 274 E CB -0.330 29.401 29.700 0.052 0.000 0.782 274 E HN 0.434 nan 8.360 nan 0.000 0.491 275 L N -0.498 120.753 121.223 0.047 0.000 2.095 275 L HA 0.070 4.412 4.340 0.004 0.000 0.204 275 L C 1.919 178.936 176.870 0.245 0.000 1.080 275 L CA 1.494 56.448 54.840 0.190 0.000 0.759 275 L CB -0.755 41.390 42.059 0.143 0.000 0.914 275 L HN 0.186 nan 8.230 nan 0.000 0.439 276 F N 0.936 120.851 119.950 -0.060 0.000 2.102 276 F HA -0.168 4.361 4.527 0.005 0.000 0.298 276 F C 2.555 178.337 175.800 -0.030 0.000 1.105 276 F CA 2.205 60.195 58.000 -0.016 0.000 1.239 276 F CB -0.479 38.413 39.000 -0.180 0.000 0.991 276 F HN 0.188 nan 8.300 nan 0.000 0.474 277 K N -0.022 120.164 120.400 -0.357 0.000 2.032 277 K HA -0.249 4.073 4.320 0.004 0.000 0.209 277 K C 2.431 178.900 176.600 -0.218 0.000 1.048 277 K CA 1.310 57.347 56.287 -0.416 0.000 0.927 277 K CB -0.305 31.927 32.500 -0.446 0.000 0.712 277 K HN 0.019 nan 8.250 nan 0.000 0.441 278 R N 0.290 120.736 120.500 -0.089 0.000 2.091 278 R HA -0.187 4.155 4.340 0.004 0.000 0.238 278 R C 2.154 178.429 176.300 -0.042 0.000 1.136 278 R CA 1.798 57.843 56.100 -0.090 0.000 0.959 278 R CB -0.988 29.308 30.300 -0.008 0.000 0.856 278 R HN 0.481 nan 8.270 nan 0.000 0.437 279 Y N 0.906 121.264 120.300 0.097 0.000 2.263 279 Y HA -0.064 4.488 4.550 0.004 0.000 0.292 279 Y C 2.138 178.089 175.900 0.084 0.000 1.130 279 Y CA 1.419 59.639 58.100 0.201 0.000 1.179 279 Y CB 0.025 38.707 38.460 0.370 0.000 0.998 279 Y HN 0.113 nan 8.280 nan 0.000 0.532 280 Q N -0.150 119.622 119.800 -0.047 0.000 2.364 280 Q HA -0.128 4.214 4.340 0.004 0.000 0.207 280 Q C 2.192 178.196 176.000 0.006 0.000 0.970 280 Q CA 1.185 56.980 55.803 -0.014 0.000 0.888 280 Q CB -0.145 28.385 28.738 -0.346 0.000 0.951 280 Q HN 0.632 nan 8.270 nan 0.000 0.469 281 S N 0.691 116.310 115.700 -0.135 0.000 2.537 281 S HA -0.154 4.319 4.470 0.004 0.000 0.240 281 S C 1.705 176.187 174.600 -0.196 0.000 0.981 281 S CA 0.726 58.843 58.200 -0.139 0.000 0.948 281 S CB -0.303 62.801 63.200 -0.159 0.000 0.759 281 S HN 0.448 nan 8.310 nan 0.000 0.531 282 R N -0.210 120.077 120.500 -0.355 0.000 2.200 282 R HA 0.198 4.541 4.340 0.004 0.000 0.208 282 R C -0.192 175.754 176.300 -0.589 0.000 1.033 282 R CA 0.108 55.886 56.100 -0.537 0.000 1.000 282 R CB -0.420 29.390 30.300 -0.817 0.000 0.906 282 R HN 0.417 nan 8.270 nan 0.000 0.462 283 F N 1.718 121.572 119.950 -0.161 0.000 2.370 283 F HA 0.243 4.772 4.527 0.005 0.000 0.319 283 F C 1.351 177.109 175.800 -0.071 0.000 1.129 283 F CA -0.656 57.282 58.000 -0.102 0.000 1.109 283 F CB 1.133 40.079 39.000 -0.091 0.000 1.262 283 F HN -0.117 nan 8.300 nan 0.000 0.534 284 E N 0.155 120.437 120.200 0.136 0.000 2.389 284 E HA 0.113 4.465 4.350 0.004 0.000 0.199 284 E C -0.624 176.007 176.600 0.052 0.000 0.978 284 E CA 0.145 56.582 56.400 0.061 0.000 0.912 284 E CB 0.630 30.351 29.700 0.035 0.000 0.907 284 E HN 0.200 nan 8.360 nan 0.000 0.494 285 L N 1.903 123.165 121.223 0.065 0.000 2.349 285 L HA 0.504 4.846 4.340 0.004 0.000 0.278 285 L C -0.946 175.944 176.870 0.034 0.000 0.996 285 L CA -0.758 54.092 54.840 0.016 0.000 0.825 285 L CB 1.136 43.173 42.059 -0.037 0.000 1.243 285 L HN 0.048 nan 8.230 nan 0.000 0.412 286 I N 1.041 121.635 120.570 0.039 0.000 3.066 286 I HA 0.479 4.651 4.170 0.004 0.000 0.307 286 I C -1.623 174.532 176.117 0.063 0.000 1.366 286 I CA -0.914 60.429 61.300 0.071 0.000 0.972 286 I CB 2.182 40.228 38.000 0.077 0.000 1.307 286 I HN 0.721 nan 8.210 nan 0.000 0.470 287 Q N 3.155 123.010 119.800 0.091 0.000 2.278 287 Q HA 0.537 4.880 4.340 0.004 0.000 0.257 287 Q C -1.234 174.791 176.000 0.041 0.000 0.928 287 Q CA -0.645 55.129 55.803 -0.048 0.000 0.932 287 Q CB 1.507 30.046 28.738 -0.332 0.000 1.221 287 Q HN 0.724 nan 8.270 nan 0.000 0.434 288 I N 5.746 126.342 120.570 0.044 0.000 2.227 288 I HA 0.119 4.292 4.170 0.004 0.000 0.297 288 I C -0.542 175.726 176.117 0.252 0.000 1.173 288 I CA -0.401 60.993 61.300 0.158 0.000 1.356 288 I CB -0.318 37.745 38.000 0.105 0.000 1.485 288 I HN 0.563 nan 8.210 nan 0.000 0.604 289 F N 3.245 123.352 119.950 0.262 0.000 2.553 289 F HA 0.095 4.625 4.527 0.004 0.000 0.356 289 F C 1.527 177.633 175.800 0.511 0.000 1.142 289 F CA -0.215 58.029 58.000 0.406 0.000 1.322 289 F CB 0.367 39.738 39.000 0.617 0.000 1.126 289 F HN 0.345 nan 8.300 nan 0.000 0.599 290 T N -1.188 113.720 114.554 0.590 0.000 2.936 290 T HA 0.329 4.681 4.350 0.004 0.000 0.282 290 T C 0.913 175.768 174.700 0.259 0.000 1.003 290 T CA -0.999 61.317 62.100 0.359 0.000 1.005 290 T CB 1.383 70.371 68.868 0.200 0.000 1.097 290 T HN 0.580 nan 8.240 nan 0.000 0.532 291 K N 0.028 120.289 120.400 -0.231 0.000 2.209 291 K HA -0.108 4.215 4.320 0.004 0.000 0.204 291 K C 2.169 178.797 176.600 0.048 0.000 1.048 291 K CA 1.159 57.183 56.287 -0.438 0.000 0.940 291 K CB -0.052 32.094 32.500 -0.590 0.000 0.729 291 K HN 0.727 nan 8.250 nan 0.000 0.451 292 E N 1.298 121.556 120.200 0.097 0.000 2.047 292 E HA -0.197 4.156 4.350 0.004 0.000 0.191 292 E C 1.815 178.580 176.600 0.275 0.000 0.987 292 E CA 1.295 57.789 56.400 0.157 0.000 0.799 292 E CB 0.182 29.949 29.700 0.111 0.000 0.752 292 E HN 0.401 nan 8.360 nan 0.000 0.449 293 E N -0.335 120.068 120.200 0.338 0.000 2.274 293 E HA -0.165 4.187 4.350 0.004 0.000 0.194 293 E C 1.951 178.909 176.600 0.596 0.000 0.996 293 E CA 0.459 57.117 56.400 0.429 0.000 0.840 293 E CB -0.386 29.534 29.700 0.366 0.000 0.772 293 E HN 0.275 nan 8.360 nan 0.000 0.491 294 F N 2.418 122.670 119.950 0.504 0.000 2.128 294 F HA -0.058 4.472 4.527 0.004 0.000 0.295 294 F C 2.377 178.432 175.800 0.426 0.000 1.100 294 F CA 1.685 59.982 58.000 0.496 0.000 1.260 294 F CB 0.089 39.380 39.000 0.485 0.000 1.009 294 F HN -0.061 nan 8.300 nan 0.000 0.476 295 E N -0.771 119.732 120.200 0.505 0.000 2.031 295 E HA -0.356 3.997 4.350 0.004 0.000 0.193 295 E C 2.247 178.983 176.600 0.227 0.000 0.994 295 E CA 1.626 58.226 56.400 0.334 0.000 0.800 295 E CB -0.485 29.368 29.700 0.255 0.000 0.752 295 E HN 0.635 nan 8.360 nan 0.000 0.447 296 H N 0.684 119.855 119.070 0.169 0.000 2.353 296 H HA -0.112 4.446 4.556 0.004 0.000 0.298 296 H C 1.990 177.425 175.328 0.179 0.000 1.103 296 H CA 2.275 58.413 56.048 0.150 0.000 1.293 296 H CB -0.178 29.663 29.762 0.132 0.000 1.372 296 H HN 0.148 nan 8.280 nan 0.000 0.501 297 N N -0.617 118.053 118.700 -0.050 0.000 2.166 297 N HA -0.128 4.614 4.740 0.004 0.000 0.186 297 N C 0.878 176.176 175.510 -0.354 0.000 1.019 297 N CA 1.461 54.369 53.050 -0.237 0.000 0.856 297 N CB -0.050 38.102 38.487 -0.557 0.000 0.993 297 N HN 0.417 nan 8.380 nan 0.000 0.426 298 F N -0.300 119.646 119.950 -0.007 0.000 2.724 298 F HA 0.390 4.919 4.527 0.005 0.000 0.306 298 F C 0.517 176.229 175.800 -0.147 0.000 1.100 298 F CA -0.110 57.846 58.000 -0.073 0.000 1.255 298 F CB 0.710 39.569 39.000 -0.234 0.000 1.072 298 F HN -0.202 nan 8.300 nan 0.000 0.589 299 I N 0.752 121.323 120.570 0.003 0.000 2.405 299 I HA 0.397 4.570 4.170 0.004 0.000 0.280 299 I C 0.723 176.763 176.117 -0.128 0.000 1.027 299 I CA -0.559 60.697 61.300 -0.072 0.000 1.161 299 I CB 0.632 38.627 38.000 -0.008 0.000 1.300 299 I HN 0.042 nan 8.210 nan 0.000 0.463 300 G N 4.494 113.141 108.800 -0.255 0.000 2.535 300 G HA2 0.274 4.236 3.960 0.004 0.000 0.282 300 G HA3 0.274 4.236 3.960 0.004 0.000 0.282 300 G C -0.184 174.620 174.900 -0.160 0.000 1.350 300 G CA -0.514 44.425 45.100 -0.268 0.000 1.039 300 G HN 0.588 nan 8.290 nan 0.000 0.509 301 E N 0.474 120.598 120.200 -0.127 0.000 2.502 301 E HA 0.359 4.712 4.350 0.004 0.000 0.261 301 E C 0.914 177.454 176.600 -0.099 0.000 0.974 301 E CA 0.584 56.939 56.400 -0.075 0.000 0.936 301 E CB 0.296 29.964 29.700 -0.053 0.000 0.926 301 E HN 0.594 nan 8.360 nan 0.000 0.459 302 E N 1.394 121.554 120.200 -0.065 0.000 2.345 302 E HA 0.187 4.540 4.350 0.004 0.000 0.259 302 E C 0.177 176.741 176.600 -0.061 0.000 1.117 302 E CA -0.228 56.131 56.400 -0.069 0.000 0.913 302 E CB 0.642 30.315 29.700 -0.045 0.000 1.057 302 E HN 0.478 nan 8.360 nan 0.000 0.432 303 S N -0.665 114.998 115.700 -0.062 0.000 3.436 303 S HA -0.129 4.344 4.470 0.004 0.000 0.393 303 S C -0.236 174.333 174.600 -0.052 0.000 0.914 303 S CA 0.634 58.805 58.200 -0.049 0.000 1.317 303 S CB -1.830 61.351 63.200 -0.031 0.000 0.920 303 S HN 0.575 nan 8.310 nan 0.000 0.564 304 L N 2.337 123.517 121.223 -0.071 0.000 2.381 304 L HA 0.507 4.850 4.340 0.004 0.000 0.274 304 L C -1.767 175.066 176.870 -0.061 0.000 0.988 304 L CA -2.112 52.688 54.840 -0.068 0.000 0.824 304 L CB 1.816 43.817 42.059 -0.096 0.000 1.263 304 L HN 0.129 nan 8.230 nan 0.000 0.410 305 P HA -0.046 nan 4.420 nan 0.000 0.268 305 P C 0.486 177.776 177.300 -0.017 0.000 1.208 305 P CA -0.457 62.629 63.100 -0.024 0.000 0.777 305 P CB 1.285 32.977 31.700 -0.014 0.000 0.875 306 L N 1.482 122.709 121.223 0.006 0.000 2.456 306 L HA -0.093 4.250 4.340 0.004 0.000 0.224 306 L C 1.667 178.582 176.870 0.075 0.000 1.148 306 L CA 1.629 56.503 54.840 0.055 0.000 0.825 306 L CB -1.141 40.970 42.059 0.087 0.000 0.937 306 L HN 0.446 nan 8.230 nan 0.000 0.450 307 D N -0.503 119.917 120.400 0.033 0.000 2.347 307 D HA -0.148 4.494 4.640 0.004 0.000 0.215 307 D C 0.972 177.284 176.300 0.019 0.000 0.976 307 D CA 0.722 54.735 54.000 0.023 0.000 0.884 307 D CB 0.297 41.099 40.800 0.003 0.000 0.915 307 D HN 0.396 nan 8.370 nan 0.000 0.526 308 K N 0.174 120.584 120.400 0.016 0.000 2.644 308 K HA 0.132 4.455 4.320 0.004 0.000 0.198 308 K C 0.129 176.726 176.600 -0.006 0.000 1.113 308 K CA -0.300 55.989 56.287 0.004 0.000 1.073 308 K CB 1.379 33.869 32.500 -0.017 0.000 0.811 308 K HN 0.046 nan 8.250 nan 0.000 0.508 309 Q N 0.647 120.451 119.800 0.007 0.000 2.260 309 Q HA 0.232 4.575 4.340 0.004 0.000 0.242 309 Q C 0.305 176.311 176.000 0.009 0.000 0.932 309 Q CA -0.221 55.518 55.803 -0.106 0.000 0.891 309 Q CB 1.372 29.924 28.738 -0.311 0.000 1.222 309 Q HN -0.012 nan 8.270 nan 0.000 0.453 310 V N 2.589 122.405 119.914 -0.163 0.000 2.840 310 V HA 0.149 4.271 4.120 0.004 0.000 0.234 310 V C 0.320 176.309 176.094 -0.175 0.000 1.159 310 V CA 0.024 62.263 62.300 -0.103 0.000 1.194 310 V CB 0.384 32.017 31.823 -0.318 0.000 0.971 310 V HN 0.715 nan 8.190 nan 0.000 0.494 311 I N 0.476 120.651 120.570 -0.657 0.000 2.385 311 I HA 0.498 4.671 4.170 0.004 0.000 0.294 311 I C -1.461 174.396 176.117 -0.433 0.000 0.988 311 I CA -0.311 60.644 61.300 -0.575 0.000 1.265 311 I CB 1.076 38.477 38.000 -0.999 0.000 1.388 311 I HN 0.029 nan 8.210 nan 0.000 0.480 312 F N 5.921 125.579 119.950 -0.486 0.000 2.500 312 F HA 0.491 5.021 4.527 0.004 0.000 0.349 312 F C 0.014 175.527 175.800 -0.478 0.000 1.127 312 F CA -0.563 57.085 58.000 -0.587 0.000 0.998 312 F CB 1.352 39.788 39.000 -0.939 0.000 1.237 312 F HN 0.296 nan 8.300 nan 0.000 0.439 313 S N 2.945 118.402 115.700 -0.406 0.000 2.472 313 S HA 0.759 5.231 4.470 0.004 0.000 0.303 313 S C -1.253 172.898 174.600 -0.749 0.000 1.099 313 S CA -0.675 57.373 58.200 -0.253 0.000 1.077 313 S CB 1.194 64.439 63.200 0.074 0.000 1.031 313 S HN 0.386 nan 8.310 nan 0.000 0.487 314 Y N 0.210 120.290 120.300 -0.368 0.000 2.605 314 Y HA 0.791 5.344 4.550 0.004 0.000 0.343 314 Y C -0.086 175.623 175.900 -0.318 0.000 1.036 314 Y CA -0.991 56.843 58.100 -0.442 0.000 1.065 314 Y CB 1.568 39.553 38.460 -0.792 0.000 1.288 314 Y HN 0.478 nan 8.280 nan 0.000 0.481 315 V N 1.269 121.168 119.914 -0.024 0.000 3.087 315 V HA 0.674 4.797 4.120 0.004 0.000 0.306 315 V C -1.812 174.322 176.094 0.067 0.000 1.187 315 V CA -0.793 61.542 62.300 0.059 0.000 0.999 315 V CB 2.414 34.282 31.823 0.074 0.000 1.049 315 V HN 0.532 nan 8.190 nan 0.000 0.431 316 V N 5.026 124.993 119.914 0.089 0.000 2.370 316 V HA 0.539 4.661 4.120 0.004 0.000 0.283 316 V C 0.012 176.142 176.094 0.061 0.000 1.023 316 V CA -0.285 62.064 62.300 0.082 0.000 0.857 316 V CB 1.509 33.389 31.823 0.094 0.000 0.985 316 V HN 0.940 nan 8.190 nan 0.000 0.443 317 E N 3.162 123.391 120.200 0.049 0.000 2.235 317 E HA 0.525 4.878 4.350 0.004 0.000 0.265 317 E C -1.136 175.484 176.600 0.034 0.000 0.940 317 E CA -0.758 55.664 56.400 0.037 0.000 0.819 317 E CB 1.641 31.359 29.700 0.031 0.000 1.206 317 E HN 0.548 nan 8.360 nan 0.000 0.409 318 Q N 1.239 121.056 119.800 0.029 0.000 2.351 318 Q HA 0.273 4.616 4.340 0.004 0.000 0.273 318 Q C -1.970 174.043 176.000 0.022 0.000 1.077 318 Q CA -1.943 53.875 55.803 0.026 0.000 0.843 318 Q CB 1.337 30.090 28.738 0.025 0.000 1.367 318 Q HN 0.338 nan 8.270 nan 0.000 0.449 319 P HA -0.211 nan 4.420 nan 0.000 0.217 319 P C 0.754 178.064 177.300 0.016 0.000 1.151 319 P CA 1.570 64.680 63.100 0.017 0.000 0.849 319 P CB 0.298 32.008 31.700 0.016 0.000 0.787 320 D N -1.184 119.226 120.400 0.018 0.000 2.228 320 D HA -0.128 4.515 4.640 0.004 0.000 0.203 320 D C 1.441 177.752 176.300 0.018 0.000 0.988 320 D CA 1.857 55.868 54.000 0.018 0.000 0.864 320 D CB -0.803 40.009 40.800 0.020 0.000 0.928 320 D HN 0.210 nan 8.370 nan 0.000 0.469 321 G N -0.625 108.186 108.800 0.019 0.000 2.159 321 G HA2 -0.261 3.702 3.960 0.004 0.000 0.227 321 G HA3 -0.261 3.702 3.960 0.004 0.000 0.227 321 G C 0.178 175.090 174.900 0.020 0.000 0.986 321 G CA 0.213 45.324 45.100 0.018 0.000 0.651 321 G HN 0.383 nan 8.290 nan 0.000 0.523 322 K N 0.113 120.527 120.400 0.023 0.000 2.172 322 K HA 0.710 5.032 4.320 0.004 0.000 0.276 322 K C 0.085 176.703 176.600 0.029 0.000 1.013 322 K CA -0.647 55.656 56.287 0.026 0.000 0.913 322 K CB 0.809 33.325 32.500 0.028 0.000 1.055 322 K HN 0.117 nan 8.250 nan 0.000 0.461 323 I N 2.742 123.330 120.570 0.031 0.000 2.304 323 I HA 0.126 4.299 4.170 0.004 0.000 0.291 323 I C 1.105 177.245 176.117 0.038 0.000 1.018 323 I CA 0.281 61.603 61.300 0.038 0.000 1.260 323 I CB 1.328 39.348 38.000 0.033 0.000 1.390 323 I HN 0.815 nan 8.210 nan 0.000 0.475 324 T N -0.422 114.155 114.554 0.038 0.000 2.975 324 T HA 0.378 4.731 4.350 0.004 0.000 0.257 324 T C 0.239 174.952 174.700 0.022 0.000 1.003 324 T CA -0.141 61.962 62.100 0.006 0.000 0.932 324 T CB 0.049 68.912 68.868 -0.009 0.000 1.087 324 T HN 0.362 nan 8.240 nan 0.000 0.512 325 D N 0.139 120.592 120.400 0.088 0.000 2.523 325 D HA 0.766 5.409 4.640 0.004 0.000 0.236 325 D C -1.565 174.886 176.300 0.252 0.000 1.094 325 D CA -0.495 53.595 54.000 0.149 0.000 0.942 325 D CB 2.331 43.222 40.800 0.151 0.000 1.447 325 D HN 0.274 nan 8.370 nan 0.000 0.479 326 F N 1.449 121.466 119.950 0.112 0.000 2.704 326 F HA 0.562 5.091 4.527 0.004 0.000 0.312 326 F C -2.303 173.637 175.800 0.232 0.000 1.108 326 F CA -0.853 57.171 58.000 0.040 0.000 1.005 326 F CB 0.844 39.842 39.000 -0.003 0.000 1.277 326 F HN 0.369 nan 8.300 nan 0.000 0.445 327 F N 2.122 121.622 119.950 -0.749 0.000 2.741 327 F HA 0.846 5.376 4.527 0.004 0.000 0.311 327 F C -1.529 174.064 175.800 -0.346 0.000 1.149 327 F CA -0.452 57.220 58.000 -0.546 0.000 0.930 327 F CB 1.467 40.423 39.000 -0.074 0.000 1.312 327 F HN 0.747 nan 8.300 nan 0.000 0.450 328 S N 1.018 116.904 115.700 0.311 0.000 2.565 328 S HA 0.898 5.370 4.470 0.004 0.000 0.269 328 S C -1.520 173.521 174.600 0.736 0.000 1.153 328 S CA -0.761 57.711 58.200 0.454 0.000 0.835 328 S CB 2.238 65.733 63.200 0.492 0.000 1.122 328 S HN 1.663 nan 8.310 nan 0.000 0.462 329 F N -1.049 119.274 119.950 0.620 0.000 2.654 329 F HA 0.862 5.392 4.527 0.004 0.000 0.308 329 F C -1.318 174.740 175.800 0.429 0.000 1.108 329 F CA -1.468 56.828 58.000 0.493 0.000 0.957 329 F CB 0.490 39.824 39.000 0.557 0.000 1.309 329 F HN 0.847 nan 8.300 nan 0.000 0.446 330 Y N -0.336 120.249 120.300 0.476 0.000 2.598 330 Y HA 0.826 5.379 4.550 0.004 0.000 0.340 330 Y C -0.791 175.368 175.900 0.431 0.000 1.038 330 Y CA -1.582 56.690 58.100 0.286 0.000 1.100 330 Y CB 1.434 39.925 38.460 0.050 0.000 1.281 330 Y HN 0.834 nan 8.280 nan 0.000 0.488 331 S N 2.207 118.227 115.700 0.533 0.000 2.454 331 S HA 0.677 5.149 4.470 0.004 0.000 0.306 331 S C -1.463 173.389 174.600 0.421 0.000 1.100 331 S CA -0.719 57.703 58.200 0.369 0.000 1.087 331 S CB 0.563 63.923 63.200 0.268 0.000 1.019 331 S HN 0.828 nan 8.310 nan 0.000 0.480 332 L N 7.045 128.400 121.223 0.220 0.000 2.573 332 L HA 0.499 4.841 4.340 0.004 0.000 0.260 332 L C -2.573 174.152 176.870 -0.243 0.000 0.997 332 L CA -1.548 53.282 54.840 -0.017 0.000 0.890 332 L CB 2.319 44.417 42.059 0.066 0.000 1.179 332 L HN 0.559 nan 8.230 nan 0.000 0.439 333 P HA 0.340 nan 4.420 nan 0.000 0.281 333 P C -1.117 176.049 177.300 -0.223 0.000 1.281 333 P CA -0.363 62.529 63.100 -0.348 0.000 0.811 333 P CB 1.267 32.839 31.700 -0.212 0.000 1.154 334 F N -1.162 118.570 119.950 -0.364 0.000 2.522 334 F HA 0.290 4.820 4.527 0.004 0.000 0.324 334 F C 1.107 176.798 175.800 -0.182 0.000 1.077 334 F CA -0.835 56.983 58.000 -0.302 0.000 0.944 334 F CB 2.268 41.080 39.000 -0.314 0.000 1.175 334 F HN 0.090 nan 8.300 nan 0.000 0.468 335 T N 2.766 117.378 114.554 0.096 0.000 2.816 335 T HA 0.464 4.817 4.350 0.004 0.000 0.282 335 T C -0.560 174.185 174.700 0.075 0.000 0.993 335 T CA -0.202 61.929 62.100 0.051 0.000 0.994 335 T CB 1.499 70.393 68.868 0.044 0.000 1.025 335 T HN 0.181 nan 8.240 nan 0.000 0.529 336 I N -0.270 120.337 120.570 0.061 0.000 3.002 336 I HA 0.671 4.844 4.170 0.004 0.000 0.310 336 I C 0.598 176.763 176.117 0.080 0.000 1.087 336 I CA -0.242 61.106 61.300 0.080 0.000 1.017 336 I CB 1.726 39.758 38.000 0.054 0.000 1.226 336 I HN 0.564 nan 8.210 nan 0.000 0.443 337 L N 2.077 123.356 121.223 0.093 0.000 3.712 337 L HA 0.332 4.675 4.340 0.004 0.000 0.357 337 L C 0.936 177.855 176.870 0.081 0.000 1.071 337 L CA 0.668 55.553 54.840 0.075 0.000 1.346 337 L CB -1.149 40.946 42.059 0.059 0.000 1.923 337 L HN 0.692 nan 8.230 nan 0.000 0.621 338 N N 0.342 119.104 118.700 0.104 0.000 2.521 338 N HA 0.032 4.775 4.740 0.004 0.000 0.188 338 N C 0.272 175.837 175.510 0.091 0.000 1.146 338 N CA 0.843 53.953 53.050 0.099 0.000 0.893 338 N CB -0.017 38.549 38.487 0.132 0.000 0.975 338 N HN 0.800 nan 8.380 nan 0.000 0.451 339 N N -2.121 116.642 118.700 0.105 0.000 2.235 339 N HA 0.129 4.872 4.740 0.004 0.000 0.293 339 N C 0.234 175.831 175.510 0.146 0.000 1.083 339 N CA -0.303 52.833 53.050 0.143 0.000 0.801 339 N CB 1.314 39.921 38.487 0.201 0.000 1.559 339 N HN 0.097 nan 8.380 nan 0.000 0.472 340 T N -1.174 113.454 114.554 0.123 0.000 2.978 340 T HA 0.039 4.391 4.350 0.004 0.000 0.262 340 T C 1.907 176.622 174.700 0.026 0.000 1.063 340 T CA 0.938 63.078 62.100 0.067 0.000 1.140 340 T CB -0.190 68.704 68.868 0.044 0.000 0.886 340 T HN 0.500 nan 8.240 nan 0.000 0.470 341 K N 0.179 120.586 120.400 0.012 0.000 2.365 341 K HA 0.313 4.636 4.320 0.004 0.000 0.197 341 K C 0.400 176.749 176.600 -0.418 0.000 1.042 341 K CA 0.260 56.402 56.287 -0.241 0.000 0.987 341 K CB -0.602 31.657 32.500 -0.401 0.000 0.779 341 K HN 0.663 nan 8.250 nan 0.000 0.484 342 Y N -1.096 119.192 120.300 -0.020 0.000 2.675 342 Y HA 0.565 5.118 4.550 0.004 0.000 0.328 342 Y C 0.984 176.871 175.900 -0.022 0.000 1.092 342 Y CA -1.237 56.844 58.100 -0.031 0.000 1.190 342 Y CB 2.204 40.635 38.460 -0.049 0.000 1.350 342 Y HN -0.127 nan 8.280 nan 0.000 0.525 343 K N -0.278 120.217 120.400 0.158 0.000 2.612 343 K HA 0.175 4.498 4.320 0.004 0.000 0.199 343 K C -1.361 175.269 176.600 0.050 0.000 1.520 343 K CA 0.069 56.403 56.287 0.078 0.000 1.039 343 K CB 1.052 33.577 32.500 0.041 0.000 1.286 343 K HN 0.638 nan 8.250 nan 0.000 0.622 344 D N 0.554 120.985 120.400 0.052 0.000 2.599 344 D HA 0.334 4.977 4.640 0.004 0.000 0.252 344 D C -1.753 174.498 176.300 -0.083 0.000 1.232 344 D CA -0.641 53.350 54.000 -0.015 0.000 0.819 344 D CB 2.737 43.525 40.800 -0.020 0.000 1.401 344 D HN -0.160 nan 8.370 nan 0.000 0.429 345 L N 0.671 121.789 121.223 -0.174 0.000 2.516 345 L HA 0.549 4.891 4.340 0.004 0.000 0.267 345 L C -0.611 176.052 176.870 -0.346 0.000 0.957 345 L CA -0.179 54.469 54.840 -0.320 0.000 0.860 345 L CB 1.848 43.604 42.059 -0.505 0.000 1.265 345 L HN 0.457 nan 8.230 nan 0.000 0.403 346 G N 5.688 114.301 108.800 -0.312 0.000 2.333 346 G HA2 0.590 4.553 3.960 0.004 0.000 0.290 346 G HA3 0.590 4.553 3.960 0.004 0.000 0.290 346 G C -0.757 173.912 174.900 -0.385 0.000 1.150 346 G CA -0.202 44.723 45.100 -0.292 0.000 0.895 346 G HN 0.565 nan 8.290 nan 0.000 0.444 347 I N 1.709 122.032 120.570 -0.412 0.000 2.533 347 I HA 0.540 4.713 4.170 0.004 0.000 0.290 347 I C 0.450 176.334 176.117 -0.388 0.000 1.056 347 I CA -0.720 60.272 61.300 -0.513 0.000 1.057 347 I CB 2.645 40.171 38.000 -0.791 0.000 1.240 347 I HN 0.555 nan 8.210 nan 0.000 0.423 348 G N 4.688 113.263 108.800 -0.374 0.000 2.513 348 G HA2 0.681 4.644 3.960 0.004 0.000 0.317 348 G HA3 0.681 4.644 3.960 0.004 0.000 0.317 348 G C -1.747 172.856 174.900 -0.495 0.000 1.277 348 G CA -0.352 44.645 45.100 -0.171 0.000 0.955 348 G HN 0.351 nan 8.290 nan 0.000 0.484 349 Y N 0.890 120.950 120.300 -0.400 0.000 2.352 349 Y HA 0.408 4.961 4.550 0.004 0.000 0.339 349 Y C 0.151 175.780 175.900 -0.452 0.000 0.992 349 Y CA -1.039 56.719 58.100 -0.571 0.000 1.100 349 Y CB 2.271 40.285 38.460 -0.744 0.000 1.192 349 Y HN 0.459 nan 8.280 nan 0.000 0.458 350 L N 4.515 125.517 121.223 -0.368 0.000 2.433 350 L HA 0.133 4.476 4.340 0.004 0.000 0.275 350 L C -0.618 176.457 176.870 0.341 0.000 1.128 350 L CA 0.055 54.873 54.840 -0.036 0.000 0.875 350 L CB -0.585 41.407 42.059 -0.111 0.000 1.171 350 L HN 0.681 nan 8.230 nan 0.000 0.463 351 Y N 5.178 125.691 120.300 0.355 0.000 3.261 351 Y HA 0.323 4.876 4.550 0.005 0.000 0.402 351 Y C -0.193 175.842 175.900 0.224 0.000 1.018 351 Y CA -0.275 58.048 58.100 0.372 0.000 1.583 351 Y CB -0.176 38.658 38.460 0.624 0.000 1.391 351 Y HN 0.501 nan 8.280 nan 0.000 0.689 352 Y N 0.299 120.739 120.300 0.232 0.000 2.354 352 Y HA 0.419 4.971 4.550 0.004 0.000 0.322 352 Y C -0.749 175.158 175.900 0.010 0.000 1.253 352 Y CA -0.199 57.941 58.100 0.067 0.000 1.272 352 Y CB 0.845 39.322 38.460 0.028 0.000 1.255 352 Y HN 0.301 nan 8.280 nan 0.000 0.500 353 Y N -1.538 118.913 120.300 0.252 0.000 2.779 353 Y HA 0.858 5.411 4.550 0.004 0.000 0.340 353 Y C -1.655 174.356 175.900 0.184 0.000 1.252 353 Y CA -1.843 56.221 58.100 -0.060 0.000 1.072 353 Y CB 0.719 39.202 38.460 0.039 0.000 1.343 353 Y HN 0.763 nan 8.280 nan 0.000 0.450 354 A N 0.570 123.607 122.820 0.362 0.000 2.567 354 A HA 0.778 5.101 4.320 0.004 0.000 0.291 354 A C -1.244 176.328 177.584 -0.020 0.000 1.048 354 A CA -0.057 51.924 52.037 -0.095 0.000 0.661 354 A CB 1.378 20.590 19.000 0.353 0.000 1.288 354 A HN 1.382 nan 8.150 nan 0.000 0.424 355 T N -0.745 113.699 114.554 -0.184 0.000 2.769 355 T HA 0.527 4.879 4.350 0.004 0.000 0.306 355 T C -1.417 173.073 174.700 -0.349 0.000 1.400 355 T CA 0.429 62.460 62.100 -0.116 0.000 1.007 355 T CB 1.512 70.346 68.868 -0.057 0.000 1.392 355 T HN 1.029 nan 8.240 nan 0.000 0.500 356 D N 0.617 120.687 120.400 -0.550 0.000 2.462 356 D HA 0.355 4.997 4.640 0.004 0.000 0.221 356 D C 1.563 177.596 176.300 -0.445 0.000 1.173 356 D CA 0.329 53.590 54.000 -1.231 0.000 0.831 356 D CB -0.172 40.053 40.800 -0.958 0.000 1.001 356 D HN 0.512 nan 8.370 nan 0.000 0.499 357 A N 2.156 124.889 122.820 -0.145 0.000 1.852 357 A HA -0.281 4.041 4.320 0.004 0.000 0.217 357 A C 1.646 179.352 177.584 0.202 0.000 1.215 357 A CA 2.280 54.342 52.037 0.041 0.000 0.641 357 A CB -0.933 18.098 19.000 0.051 0.000 0.838 357 A HN 0.423 nan 8.150 nan 0.000 0.450 358 D N -1.650 118.894 120.400 0.240 0.000 2.319 358 D HA 0.087 4.730 4.640 0.004 0.000 0.230 358 D C 0.981 177.663 176.300 0.636 0.000 1.094 358 D CA -0.178 54.050 54.000 0.381 0.000 0.856 358 D CB -0.885 39.899 40.800 -0.026 0.000 0.915 358 D HN 0.574 nan 8.370 nan 0.000 0.517 359 F N 0.219 120.314 119.950 0.242 0.000 2.583 359 F HA -0.107 4.423 4.527 0.004 0.000 0.297 359 F C 2.427 178.316 175.800 0.149 0.000 1.131 359 F CA 0.231 58.332 58.000 0.167 0.000 1.467 359 F CB 0.054 39.129 39.000 0.125 0.000 1.097 359 F HN 0.130 nan 8.300 nan 0.000 0.586 360 Q N -0.140 119.884 119.800 0.372 0.000 2.269 360 Q HA -0.031 4.312 4.340 0.004 0.000 0.201 360 Q C -0.058 175.923 176.000 -0.031 0.000 0.946 360 Q CA 0.345 56.193 55.803 0.074 0.000 0.877 360 Q CB 0.259 28.919 28.738 -0.131 0.000 0.963 360 Q HN 0.168 nan 8.270 nan 0.000 0.472 361 F N -0.410 119.584 119.950 0.072 0.000 2.375 361 F HA 0.296 4.825 4.527 0.004 0.000 0.333 361 F C 1.267 177.075 175.800 0.013 0.000 1.104 361 F CA -0.024 57.999 58.000 0.039 0.000 1.149 361 F CB 0.762 39.784 39.000 0.036 0.000 1.190 361 F HN -0.197 nan 8.300 nan 0.000 0.533 362 K N 0.552 121.057 120.400 0.174 0.000 2.186 362 K HA 0.217 4.539 4.320 0.004 0.000 0.202 362 K C 0.442 177.082 176.600 0.067 0.000 1.052 362 K CA 1.321 57.658 56.287 0.082 0.000 0.965 362 K CB -1.351 31.179 32.500 0.050 0.000 0.746 362 K HN 0.835 nan 8.250 nan 0.000 0.457 363 D N 0.027 120.487 120.400 0.101 0.000 2.425 363 D HA 0.437 5.080 4.640 0.004 0.000 0.240 363 D C 0.748 177.051 176.300 0.006 0.000 1.080 363 D CA -0.180 53.857 54.000 0.061 0.000 0.836 363 D CB 1.079 41.932 40.800 0.088 0.000 1.125 363 D HN 0.358 nan 8.370 nan 0.000 0.525 364 R N 1.008 121.446 120.500 -0.104 0.000 2.103 364 R HA -0.112 4.230 4.340 0.004 0.000 0.242 364 R C 0.715 176.772 176.300 -0.405 0.000 1.142 364 R CA 1.804 57.714 56.100 -0.317 0.000 0.960 364 R CB -0.257 29.726 30.300 -0.528 0.000 0.858 364 R HN 0.590 nan 8.270 nan 0.000 0.439 365 F N 1.529 121.435 119.950 -0.073 0.000 2.811 365 F HA 0.060 4.590 4.527 0.004 0.000 0.301 365 F C 0.809 176.579 175.800 -0.050 0.000 1.151 365 F CA -0.188 57.774 58.000 -0.064 0.000 1.412 365 F CB -0.249 38.719 39.000 -0.053 0.000 1.113 365 F HN 0.082 nan 8.300 nan 0.000 0.579 366 D N 2.743 123.183 120.400 0.067 0.000 2.478 366 D HA -0.087 4.556 4.640 0.004 0.000 0.234 366 D C -1.358 174.954 176.300 0.019 0.000 1.154 366 D CA -1.065 52.974 54.000 0.066 0.000 0.874 366 D CB 1.264 42.127 40.800 0.104 0.000 1.198 366 D HN 0.026 nan 8.370 nan 0.000 0.455 367 P HA -0.183 nan 4.420 nan 0.000 0.216 367 P C 0.995 178.302 177.300 0.011 0.000 1.150 367 P CA 1.767 64.888 63.100 0.035 0.000 0.837 367 P CB 0.096 31.827 31.700 0.051 0.000 0.786 368 K N -0.225 120.201 120.400 0.044 0.000 2.166 368 K HA 0.193 4.516 4.320 0.004 0.000 0.201 368 K C 2.405 178.862 176.600 -0.239 0.000 1.052 368 K CA 0.869 57.200 56.287 0.072 0.000 0.969 368 K CB -1.043 31.644 32.500 0.311 0.000 0.761 368 K HN -0.131 nan 8.250 nan 0.000 0.459 369 A N 1.965 124.398 122.820 -0.644 0.000 1.917 369 A HA -0.164 4.158 4.320 0.004 0.000 0.219 369 A C 2.207 179.370 177.584 -0.701 0.000 1.182 369 A CA 2.319 53.415 52.037 -1.568 0.000 0.633 369 A CB -1.314 17.134 19.000 -0.919 0.000 0.819 369 A HN 0.419 nan 8.150 nan 0.000 0.448 370 T N -0.255 114.092 114.554 -0.345 0.000 2.951 370 T HA 0.054 4.407 4.350 0.004 0.000 0.268 370 T C 2.294 176.923 174.700 -0.118 0.000 1.073 370 T CA 1.920 63.912 62.100 -0.181 0.000 1.134 370 T CB -0.332 68.488 68.868 -0.081 0.000 0.884 370 T HN 0.768 nan 8.240 nan 0.000 0.479 371 K N 1.889 122.219 120.400 -0.116 0.000 1.969 371 K HA 0.124 4.446 4.320 0.004 0.000 0.216 371 K C 2.542 179.124 176.600 -0.031 0.000 1.048 371 K CA 1.708 57.972 56.287 -0.038 0.000 0.948 371 K CB -1.498 31.008 32.500 0.010 0.000 0.726 371 K HN 0.392 nan 8.250 nan 0.000 0.442 372 A N 1.080 123.875 122.820 -0.042 0.000 1.849 372 A HA -0.164 4.159 4.320 0.004 0.000 0.216 372 A C 2.263 179.845 177.584 -0.004 0.000 1.225 372 A CA 2.136 54.179 52.037 0.008 0.000 0.653 372 A CB -0.934 18.097 19.000 0.052 0.000 0.844 372 A HN 0.595 nan 8.150 nan 0.000 0.453 373 L N 0.115 121.319 121.223 -0.030 0.000 2.082 373 L HA -0.313 4.029 4.340 0.004 0.000 0.223 373 L C 2.435 179.332 176.870 0.045 0.000 1.086 373 L CA 2.979 57.835 54.840 0.026 0.000 0.793 373 L CB -0.960 41.109 42.059 0.016 0.000 0.896 373 L HN 0.726 nan 8.230 nan 0.000 0.441 374 K N -0.933 119.482 120.400 0.024 0.000 1.985 374 K HA -0.207 4.115 4.320 0.004 0.000 0.210 374 K C 2.006 178.630 176.600 0.040 0.000 1.047 374 K CA 2.494 58.810 56.287 0.049 0.000 0.932 374 K CB -0.148 32.370 32.500 0.031 0.000 0.716 374 K HN 0.619 nan 8.250 nan 0.000 0.439 375 T N -0.931 113.632 114.554 0.016 0.000 2.708 375 T HA -0.177 4.175 4.350 0.004 0.000 0.266 375 T C 2.059 176.751 174.700 -0.015 0.000 1.037 375 T CA 1.261 63.361 62.100 -0.001 0.000 1.146 375 T CB -0.348 68.520 68.868 -0.000 0.000 0.865 375 T HN 0.193 nan 8.240 nan 0.000 0.435 376 R N 1.226 121.723 120.500 -0.005 0.000 2.097 376 R HA 0.074 4.416 4.340 0.004 0.000 0.236 376 R C 2.596 178.855 176.300 -0.067 0.000 1.135 376 R CA 1.620 57.709 56.100 -0.019 0.000 0.934 376 R CB -1.156 29.144 30.300 -0.001 0.000 0.846 376 R HN 0.505 nan 8.270 nan 0.000 0.431 377 L N -0.598 120.587 121.223 -0.065 0.000 2.129 377 L HA -0.313 4.030 4.340 0.004 0.000 0.212 377 L C 2.556 179.248 176.870 -0.297 0.000 1.087 377 L CA 1.404 56.132 54.840 -0.186 0.000 0.757 377 L CB -0.568 41.494 42.059 0.004 0.000 0.896 377 L HN 0.408 nan 8.230 nan 0.000 0.434 378 C N -0.165 119.060 119.300 -0.126 0.000 2.440 378 C HA -0.115 4.348 4.460 0.004 0.000 0.278 378 C C 2.584 177.485 174.990 -0.148 0.000 1.295 378 C CA 0.497 59.439 59.018 -0.126 0.000 1.738 378 C CB -0.612 27.093 27.740 -0.059 0.000 1.987 378 C HN 0.525 nan 8.230 nan 0.000 0.492 379 E N 0.875 121.011 120.200 -0.108 0.000 1.998 379 E HA -0.170 4.182 4.350 0.004 0.000 0.196 379 E C 2.099 178.643 176.600 -0.093 0.000 1.003 379 E CA 1.161 57.535 56.400 -0.043 0.000 0.829 379 E CB -0.350 29.337 29.700 -0.022 0.000 0.777 379 E HN 0.525 nan 8.360 nan 0.000 0.460 380 L N 0.959 122.078 121.223 -0.174 0.000 1.991 380 L HA -0.267 4.075 4.340 0.004 0.000 0.221 380 L C 2.520 178.988 176.870 -0.670 0.000 1.079 380 L CA 0.939 55.579 54.840 -0.332 0.000 0.778 380 L CB -0.704 41.191 42.059 -0.274 0.000 0.893 380 L HN 0.263 nan 8.230 nan 0.000 0.437 381 I N -1.272 118.907 120.570 -0.652 0.000 2.454 381 I HA -0.289 3.883 4.170 0.004 0.000 0.254 381 I C 2.455 178.364 176.117 -0.347 0.000 1.156 381 I CA 1.379 62.280 61.300 -0.665 0.000 1.433 381 I CB -1.299 36.073 38.000 -1.045 0.000 1.082 381 I HN 0.267 nan 8.210 nan 0.000 0.432 382 Y N 2.408 122.480 120.300 -0.379 0.000 2.145 382 Y HA -0.250 4.303 4.550 0.004 0.000 0.286 382 Y C 2.224 177.940 175.900 -0.308 0.000 1.145 382 Y CA 1.631 59.567 58.100 -0.273 0.000 1.148 382 Y CB -0.391 37.953 38.460 -0.195 0.000 0.981 382 Y HN 0.204 nan 8.280 nan 0.000 0.507 383 D N -0.326 119.898 120.400 -0.293 0.000 2.178 383 D HA -0.090 4.553 4.640 0.004 0.000 0.202 383 D C 2.261 178.318 176.300 -0.406 0.000 0.974 383 D CA 1.260 55.059 54.000 -0.335 0.000 0.841 383 D CB -0.509 40.195 40.800 -0.159 0.000 0.953 383 D HN 0.420 nan 8.370 nan 0.000 0.478 384 A N 0.192 122.664 122.820 -0.580 0.000 1.972 384 A HA -0.176 4.146 4.320 0.004 0.000 0.219 384 A C 2.399 179.483 177.584 -0.832 0.000 1.169 384 A CA 1.202 52.896 52.037 -0.572 0.000 0.635 384 A CB -0.762 17.855 19.000 -0.638 0.000 0.810 384 A HN 0.372 nan 8.150 nan 0.000 0.446 385 C N -0.791 118.069 119.300 -0.733 0.000 2.457 385 C HA 0.051 4.513 4.460 0.004 0.000 0.278 385 C C 2.482 177.054 174.990 -0.697 0.000 1.309 385 C CA 0.557 59.068 59.018 -0.845 0.000 1.735 385 C CB -1.334 26.111 27.740 -0.491 0.000 1.992 385 C HN 0.615 nan 8.230 nan 0.000 0.493 386 I N 1.152 121.388 120.570 -0.557 0.000 2.163 386 I HA -0.190 3.982 4.170 0.004 0.000 0.240 386 I C 2.448 178.336 176.117 -0.383 0.000 1.081 386 I CA 1.600 62.635 61.300 -0.441 0.000 1.353 386 I CB -0.474 37.281 38.000 -0.409 0.000 1.054 386 I HN 0.277 nan 8.210 nan 0.000 0.407 387 L N 0.573 121.576 121.223 -0.367 0.000 2.127 387 L HA -0.234 4.108 4.340 0.004 0.000 0.211 387 L C 2.809 179.502 176.870 -0.295 0.000 1.089 387 L CA 1.273 55.972 54.840 -0.235 0.000 0.757 387 L CB -0.874 41.067 42.059 -0.196 0.000 0.899 387 L HN 0.284 nan 8.230 nan 0.000 0.434 388 A N 0.265 122.668 122.820 -0.694 0.000 1.855 388 A HA -0.228 4.095 4.320 0.004 0.000 0.215 388 A C 2.440 179.709 177.584 -0.525 0.000 1.191 388 A CA 1.805 53.303 52.037 -0.897 0.000 0.613 388 A CB -0.427 17.627 19.000 -1.575 0.000 0.829 388 A HN 0.298 nan 8.150 nan 0.000 0.442 389 K N -0.563 119.559 120.400 -0.463 0.000 2.097 389 K HA -0.189 4.134 4.320 0.004 0.000 0.206 389 K C 1.686 178.159 176.600 -0.212 0.000 1.049 389 K CA 1.559 57.663 56.287 -0.306 0.000 0.933 389 K CB -0.214 32.123 32.500 -0.270 0.000 0.717 389 K HN 0.383 nan 8.250 nan 0.000 0.442 390 N N 0.748 119.330 118.700 -0.198 0.000 2.149 390 N HA -0.134 4.608 4.740 0.004 0.000 0.188 390 N C 1.330 176.805 175.510 -0.059 0.000 1.019 390 N CA 1.384 54.367 53.050 -0.112 0.000 0.857 390 N CB -0.265 38.166 38.487 -0.094 0.000 0.997 390 N HN 0.285 nan 8.380 nan 0.000 0.426 391 A N -0.085 122.693 122.820 -0.070 0.000 2.235 391 A HA 0.070 4.393 4.320 0.004 0.000 0.208 391 A C 0.360 177.923 177.584 -0.034 0.000 1.172 391 A CA 0.281 52.327 52.037 0.015 0.000 0.786 391 A CB -0.081 18.912 19.000 -0.012 0.000 0.804 391 A HN 0.328 nan 8.150 nan 0.000 0.479 392 N N -1.865 116.777 118.700 -0.097 0.000 3.041 392 N HA -0.102 4.640 4.740 0.004 0.000 0.238 392 N C -0.371 175.049 175.510 -0.150 0.000 1.005 392 N CA 0.884 53.873 53.050 -0.101 0.000 0.919 392 N CB -1.381 37.075 38.487 -0.052 0.000 1.104 392 N HN 0.421 nan 8.380 nan 0.000 0.551 393 M N 0.516 119.986 119.600 -0.217 0.000 2.241 393 M HA 0.168 4.651 4.480 0.004 0.000 0.335 393 M C 0.922 177.070 176.300 -0.254 0.000 1.122 393 M CA 0.537 55.682 55.300 -0.258 0.000 1.164 393 M CB 0.387 32.787 32.600 -0.332 0.000 1.459 393 M HN -0.105 nan 8.290 nan 0.000 0.461 394 D N 0.435 120.675 120.400 -0.267 0.000 2.423 394 D HA 0.208 4.850 4.640 0.004 0.000 0.212 394 D C 0.031 176.178 176.300 -0.254 0.000 1.060 394 D CA 0.365 54.215 54.000 -0.251 0.000 0.872 394 D CB 0.858 41.489 40.800 -0.282 0.000 1.012 394 D HN 0.312 nan 8.370 nan 0.000 0.503 395 V N 0.350 120.101 119.914 -0.272 0.000 2.891 395 V HA 0.453 4.575 4.120 0.004 0.000 0.304 395 V C -2.067 173.943 176.094 -0.141 0.000 1.171 395 V CA -0.951 61.218 62.300 -0.218 0.000 0.943 395 V CB 2.338 33.998 31.823 -0.271 0.000 1.037 395 V HN -0.155 nan 8.190 nan 0.000 0.427 396 F N 5.505 125.289 119.950 -0.276 0.000 2.427 396 F HA 0.601 5.131 4.527 0.004 0.000 0.346 396 F C 0.335 176.117 175.800 -0.031 0.000 1.120 396 F CA -0.803 57.063 58.000 -0.223 0.000 1.033 396 F CB 1.560 40.453 39.000 -0.180 0.000 1.126 396 F HN 0.629 nan 8.300 nan 0.000 0.462 397 N N 3.586 122.091 118.700 -0.325 0.000 2.399 397 N HA 0.767 5.510 4.740 0.004 0.000 0.295 397 N C -1.072 174.351 175.510 -0.145 0.000 1.048 397 N CA -0.694 52.269 53.050 -0.145 0.000 0.886 397 N CB 1.811 40.123 38.487 -0.292 0.000 1.185 397 N HN 0.622 nan 8.380 nan 0.000 0.487 398 A N 1.533 124.346 122.820 -0.012 0.000 2.437 398 A HA 0.684 5.007 4.320 0.004 0.000 0.288 398 A C -0.379 177.229 177.584 0.039 0.000 1.201 398 A CA -0.584 51.402 52.037 -0.085 0.000 0.795 398 A CB 1.030 19.788 19.000 -0.403 0.000 1.359 398 A HN 0.666 nan 8.150 nan 0.000 0.435 399 L N 0.672 121.896 121.223 0.003 0.000 3.431 399 L HA 0.162 4.505 4.340 0.004 0.000 0.316 399 L C 1.161 177.996 176.870 -0.059 0.000 1.305 399 L CA 0.773 55.621 54.840 0.013 0.000 0.995 399 L CB 0.361 42.482 42.059 0.104 0.000 1.411 399 L HN 1.283 nan 8.230 nan 0.000 0.610 400 T N -4.419 110.059 114.554 -0.126 0.000 8.413 400 T HA -0.256 4.096 4.350 0.004 0.000 0.334 400 T C 0.549 175.212 174.700 -0.062 0.000 1.928 400 T CA 1.274 63.304 62.100 -0.117 0.000 2.815 400 T CB -2.378 66.444 68.868 -0.078 0.000 2.611 400 T HN 0.485 nan 8.240 nan 0.000 1.239 401 S N 0.679 116.356 115.700 -0.039 0.000 2.645 401 S HA 0.677 5.150 4.470 0.004 0.000 0.266 401 S C 0.746 175.368 174.600 0.038 0.000 1.258 401 S CA -0.057 58.125 58.200 -0.030 0.000 0.990 401 S CB 1.565 64.719 63.200 -0.076 0.000 0.967 401 S HN 0.891 nan 8.310 nan 0.000 0.556 402 Q N 0.315 120.174 119.800 0.097 0.000 1.659 402 Q HA -0.272 4.070 4.340 0.004 0.000 0.347 402 Q C -0.706 175.530 176.000 0.393 0.000 0.831 402 Q CA 2.013 58.019 55.803 0.339 0.000 0.873 402 Q CB -1.345 27.487 28.738 0.156 0.000 3.305 402 Q HN 0.958 nan 8.270 nan 0.000 0.659 403 D N -0.493 120.156 120.400 0.416 0.000 2.599 403 D HA 0.234 4.876 4.640 0.004 0.000 0.249 403 D C -0.142 176.143 176.300 -0.024 0.000 1.313 403 D CA -0.031 54.108 54.000 0.231 0.000 0.815 403 D CB 0.023 41.010 40.800 0.312 0.000 1.077 403 D HN 0.314 nan 8.370 nan 0.000 0.492 404 N N -0.070 118.533 118.700 -0.161 0.000 2.585 404 N HA -0.131 4.612 4.740 0.004 0.000 0.188 404 N C 1.392 176.260 175.510 -1.070 0.000 1.102 404 N CA 0.636 53.115 53.050 -0.952 0.000 0.920 404 N CB 0.192 38.402 38.487 -0.461 0.000 0.963 404 N HN 0.057 nan 8.380 nan 0.000 0.447 405 T N 0.727 114.996 114.554 -0.475 0.000 3.014 405 T HA 0.149 4.501 4.350 0.004 0.000 0.263 405 T C 1.778 176.333 174.700 -0.240 0.000 1.078 405 T CA 0.204 62.124 62.100 -0.299 0.000 1.135 405 T CB 0.143 68.939 68.868 -0.121 0.000 0.895 405 T HN 0.154 nan 8.240 nan 0.000 0.480 406 L N 0.517 121.611 121.223 -0.214 0.000 2.201 406 L HA 0.029 4.371 4.340 0.004 0.000 0.212 406 L C 1.933 178.808 176.870 0.009 0.000 1.105 406 L CA 1.368 56.176 54.840 -0.053 0.000 0.775 406 L CB -0.316 41.770 42.059 0.046 0.000 0.913 406 L HN 0.473 nan 8.230 nan 0.000 0.440 407 F N -4.436 115.502 119.950 -0.019 0.000 2.752 407 F HA 0.234 4.763 4.527 0.004 0.000 0.310 407 F C 1.693 177.522 175.800 0.049 0.000 1.097 407 F CA -0.432 57.566 58.000 -0.002 0.000 1.238 407 F CB -0.658 38.325 39.000 -0.027 0.000 1.061 407 F HN -0.269 nan 8.300 nan 0.000 0.591 408 L N 1.336 122.390 121.223 -0.282 0.000 1.978 408 L HA -0.154 4.188 4.340 0.004 0.000 0.218 408 L C 0.427 177.468 176.870 0.285 0.000 1.075 408 L CA 1.770 56.568 54.840 -0.069 0.000 0.767 408 L CB -0.728 41.129 42.059 -0.336 0.000 0.890 408 L HN 0.121 nan 8.230 nan 0.000 0.434 409 D N -0.688 119.780 120.400 0.114 0.000 2.347 409 D HA 0.269 4.912 4.640 0.004 0.000 0.235 409 D C 0.047 176.414 176.300 0.110 0.000 1.149 409 D CA 0.222 54.292 54.000 0.116 0.000 0.850 409 D CB 1.526 42.359 40.800 0.055 0.000 1.061 409 D HN 0.194 nan 8.370 nan 0.000 0.487 410 D N 0.477 120.950 120.400 0.122 0.000 1.541 410 D HA -0.153 4.490 4.640 0.004 0.000 0.373 410 D C 1.087 177.430 176.300 0.072 0.000 0.417 410 D CA -0.233 53.813 54.000 0.077 0.000 0.699 410 D CB -0.677 40.176 40.800 0.089 0.000 2.845 410 D HN 0.128 nan 8.370 nan 0.000 0.472 411 L N 1.800 123.125 121.223 0.169 0.000 2.622 411 L HA 0.308 4.650 4.340 0.004 0.000 0.233 411 L C 0.967 177.854 176.870 0.029 0.000 1.156 411 L CA 1.725 56.642 54.840 0.130 0.000 0.866 411 L CB -1.663 40.615 42.059 0.365 0.000 0.980 411 L HN 0.505 nan 8.230 nan 0.000 0.448 412 K N -0.607 119.851 120.400 0.096 0.000 3.393 412 K HA -0.250 4.073 4.320 0.004 0.000 0.272 412 K C -0.094 176.495 176.600 -0.018 0.000 1.004 412 K CA 1.082 57.393 56.287 0.039 0.000 0.764 412 K CB -3.236 29.256 32.500 -0.014 0.000 1.373 412 K HN 0.193 nan 8.250 nan 0.000 0.458 413 F N 0.502 120.486 119.950 0.057 0.000 2.411 413 F HA 0.516 5.045 4.527 0.004 0.000 0.355 413 F C 1.533 177.332 175.800 -0.002 0.000 1.117 413 F CA -0.263 57.761 58.000 0.039 0.000 1.139 413 F CB 2.091 41.114 39.000 0.038 0.000 1.120 413 F HN 0.422 nan 8.300 nan 0.000 0.493 414 G N 4.756 113.630 108.800 0.124 0.000 2.356 414 G HA2 0.420 4.382 3.960 0.004 0.000 0.300 414 G HA3 0.420 4.382 3.960 0.004 0.000 0.300 414 G C -2.811 172.087 174.900 -0.003 0.000 1.107 414 G CA -1.517 43.626 45.100 0.072 0.000 0.960 414 G HN 0.283 nan 8.290 nan 0.000 0.418 415 P HA 0.094 nan 4.420 nan 0.000 0.260 415 P C 0.744 178.005 177.300 -0.065 0.000 1.172 415 P CA 0.501 63.547 63.100 -0.091 0.000 0.760 415 P CB 1.129 32.805 31.700 -0.040 0.000 0.773 416 G N 1.955 110.678 108.800 -0.129 0.000 2.820 416 G HA2 0.142 4.104 3.960 0.004 0.000 0.291 416 G HA3 0.142 4.104 3.960 0.004 0.000 0.291 416 G C 0.457 175.408 174.900 0.085 0.000 1.323 416 G CA -0.412 44.748 45.100 0.100 0.000 1.055 416 G HN 0.273 nan 8.290 nan 0.000 0.520 417 D N -0.121 120.385 120.400 0.176 0.000 2.149 417 D HA -0.052 4.591 4.640 0.004 0.000 0.198 417 D C 1.704 178.141 176.300 0.228 0.000 0.990 417 D CA 1.250 55.362 54.000 0.188 0.000 0.839 417 D CB -0.240 40.665 40.800 0.175 0.000 0.948 417 D HN 0.380 nan 8.370 nan 0.000 0.460 418 G N -0.726 108.239 108.800 0.275 0.000 2.503 418 G HA2 0.389 4.352 3.960 0.004 0.000 0.257 418 G HA3 0.389 4.352 3.960 0.004 0.000 0.257 418 G C -0.815 174.068 174.900 -0.029 0.000 1.214 418 G CA -0.303 45.010 45.100 0.355 0.000 0.839 418 G HN -0.025 nan 8.290 nan 0.000 0.559 419 F N -0.617 119.379 119.950 0.077 0.000 2.601 419 F HA 0.513 5.043 4.527 0.004 0.000 0.309 419 F C -0.377 175.347 175.800 -0.127 0.000 1.089 419 F CA -0.784 57.178 58.000 -0.063 0.000 0.940 419 F CB 2.567 41.571 39.000 0.008 0.000 1.273 419 F HN 0.395 nan 8.300 nan 0.000 0.450 420 L N 2.814 124.024 121.223 -0.022 0.000 2.365 420 L HA 0.567 4.909 4.340 0.004 0.000 0.273 420 L C -1.226 175.609 176.870 -0.059 0.000 1.000 420 L CA -0.454 54.322 54.840 -0.106 0.000 0.819 420 L CB 1.769 43.662 42.059 -0.277 0.000 1.284 420 L HN 0.587 nan 8.230 nan 0.000 0.418 421 N N 3.686 122.269 118.700 -0.195 0.000 2.405 421 N HA 0.587 5.329 4.740 0.004 0.000 0.299 421 N C -1.575 173.501 175.510 -0.723 0.000 1.075 421 N CA -0.338 52.507 53.050 -0.342 0.000 0.884 421 N CB 1.263 39.511 38.487 -0.399 0.000 1.194 421 N HN 0.289 nan 8.380 nan 0.000 0.491 422 F N 1.914 121.485 119.950 -0.631 0.000 2.427 422 F HA 0.434 4.964 4.527 0.004 0.000 0.346 422 F C -0.485 174.851 175.800 -0.774 0.000 1.120 422 F CA -0.490 57.194 58.000 -0.527 0.000 1.033 422 F CB 0.624 39.467 39.000 -0.261 0.000 1.126 422 F HN 0.361 nan 8.300 nan 0.000 0.462 423 Y N 2.797 122.863 120.300 -0.390 0.000 2.524 423 Y HA 0.685 5.238 4.550 0.004 0.000 0.344 423 Y C -0.651 174.991 175.900 -0.430 0.000 1.012 423 Y CA -1.152 56.578 58.100 -0.616 0.000 1.068 423 Y CB 1.845 39.428 38.460 -1.463 0.000 1.249 423 Y HN 0.277 nan 8.280 nan 0.000 0.468 424 L N 3.457 124.679 121.223 -0.000 0.000 2.342 424 L HA 0.340 4.683 4.340 0.004 0.000 0.276 424 L C -1.026 176.031 176.870 0.312 0.000 0.997 424 L CA -0.560 54.377 54.840 0.161 0.000 0.838 424 L CB 1.117 43.274 42.059 0.165 0.000 1.224 424 L HN 0.547 nan 8.230 nan 0.000 0.416 425 F N 4.927 125.096 119.950 0.366 0.000 2.506 425 F HA 0.125 4.655 4.527 0.005 0.000 0.371 425 F C 1.412 177.441 175.800 0.380 0.000 1.078 425 F CA 0.450 58.692 58.000 0.403 0.000 1.195 425 F CB 0.154 39.397 39.000 0.404 0.000 1.099 425 F HN 0.756 nan 8.300 nan 0.000 0.548 426 N N 4.586 123.073 118.700 -0.356 0.000 2.776 426 N HA -0.308 4.435 4.740 0.004 0.000 0.249 426 N C -1.632 174.079 175.510 0.335 0.000 1.111 426 N CA 0.341 53.345 53.050 -0.076 0.000 0.711 426 N CB -1.093 37.457 38.487 0.105 0.000 1.065 426 N HN 0.695 nan 8.380 nan 0.000 0.556 427 Y N 0.457 120.795 120.300 0.063 0.000 2.401 427 Y HA 0.367 4.920 4.550 0.004 0.000 0.330 427 Y C -0.597 175.288 175.900 -0.024 0.000 1.071 427 Y CA -0.900 57.205 58.100 0.009 0.000 1.049 427 Y CB 1.041 39.475 38.460 -0.043 0.000 1.239 427 Y HN 0.128 nan 8.280 nan 0.000 0.437 428 R N 4.477 124.747 120.500 -0.382 0.000 2.198 428 R HA 0.835 5.177 4.340 0.004 0.000 0.339 428 R C -1.559 174.618 176.300 -0.205 0.000 1.020 428 R CA -0.193 55.768 56.100 -0.232 0.000 0.864 428 R CB 0.336 30.494 30.300 -0.236 0.000 1.105 428 R HN 0.701 nan 8.270 nan 0.000 0.463 429 A N 4.510 127.325 122.820 -0.008 0.000 2.449 429 A HA 0.383 4.705 4.320 0.004 0.000 0.302 429 A C -1.024 176.575 177.584 0.025 0.000 1.048 429 A CA -1.008 51.063 52.037 0.056 0.000 0.708 429 A CB 1.230 20.350 19.000 0.201 0.000 1.274 429 A HN 0.764 nan 8.150 nan 0.000 0.410 430 K N 2.732 123.141 120.400 0.014 0.000 2.469 430 K HA 0.254 4.576 4.320 0.004 0.000 0.274 430 K C -2.223 174.381 176.600 0.006 0.000 0.983 430 K CA -0.951 55.338 56.287 0.003 0.000 0.974 430 K CB 0.117 32.617 32.500 -0.001 0.000 0.913 430 K HN 0.536 nan 8.250 nan 0.000 0.493 431 P HA -0.063 nan 4.420 nan 0.000 0.265 431 P C -0.605 176.689 177.300 -0.010 0.000 1.187 431 P CA 0.657 63.754 63.100 -0.005 0.000 0.766 431 P CB 0.456 32.153 31.700 -0.004 0.000 0.820 432 I N 1.910 122.468 120.570 -0.020 0.000 2.474 432 I HA 0.171 4.344 4.170 0.004 0.000 0.294 432 I C 0.805 176.904 176.117 -0.031 0.000 1.005 432 I CA -0.784 60.501 61.300 -0.025 0.000 1.113 432 I CB 1.741 39.717 38.000 -0.039 0.000 1.289 432 I HN 0.281 nan 8.210 nan 0.000 0.436 433 T N 1.907 116.451 114.554 -0.017 0.000 2.831 433 T HA 0.092 4.444 4.350 0.004 0.000 0.291 433 T C 1.012 175.702 174.700 -0.016 0.000 0.981 433 T CA -0.466 61.628 62.100 -0.011 0.000 1.174 433 T CB 0.702 69.571 68.868 0.002 0.000 0.929 433 T HN 0.900 nan 8.240 nan 0.000 0.532 434 G N 0.871 109.660 108.800 -0.018 0.000 3.434 434 G HA2 0.466 4.428 3.960 0.004 0.000 0.258 434 G HA3 0.466 4.428 3.960 0.004 0.000 0.258 434 G C 1.183 176.084 174.900 0.001 0.000 1.128 434 G CA -0.225 44.859 45.100 -0.028 0.000 0.792 434 G HN 1.627 nan 8.290 nan 0.000 0.539 435 G N -0.403 108.406 108.800 0.013 0.000 2.162 435 G HA2 -0.261 3.702 3.960 0.004 0.000 0.260 435 G HA3 -0.261 3.702 3.960 0.004 0.000 0.260 435 G C 0.259 175.171 174.900 0.020 0.000 0.976 435 G CA 0.451 45.559 45.100 0.014 0.000 0.655 435 G HN 0.503 nan 8.290 nan 0.000 0.533 436 L N -0.122 121.124 121.223 0.038 0.000 2.334 436 L HA 0.498 4.840 4.340 0.004 0.000 0.273 436 L C 0.524 177.417 176.870 0.037 0.000 1.013 436 L CA -0.957 53.920 54.840 0.062 0.000 0.816 436 L CB 1.621 43.751 42.059 0.118 0.000 1.278 436 L HN 0.164 nan 8.230 nan 0.000 0.431 437 N N 1.681 120.405 118.700 0.039 0.000 2.476 437 N HA 0.311 5.054 4.740 0.004 0.000 0.276 437 N C -1.718 173.803 175.510 0.017 0.000 1.204 437 N CA -1.371 51.690 53.050 0.019 0.000 0.974 437 N CB 1.400 39.898 38.487 0.018 0.000 1.204 437 N HN 0.388 nan 8.380 nan 0.000 0.543 438 P HA -0.183 nan 4.420 nan 0.000 0.217 438 P C 0.089 177.386 177.300 -0.005 0.000 1.148 438 P CA 1.488 64.584 63.100 -0.008 0.000 0.828 438 P CB -0.012 31.680 31.700 -0.012 0.000 0.783 439 D N -1.611 118.796 120.400 0.011 0.000 2.319 439 D HA -0.042 4.601 4.640 0.004 0.000 0.230 439 D C 0.176 176.507 176.300 0.053 0.000 1.094 439 D CA -0.417 53.596 54.000 0.020 0.000 0.856 439 D CB -1.052 39.760 40.800 0.021 0.000 0.915 439 D HN 0.009 nan 8.370 nan 0.000 0.517 440 N N -0.167 118.577 118.700 0.073 0.000 2.829 440 N HA -0.163 4.580 4.740 0.004 0.000 0.250 440 N C -0.490 175.112 175.510 0.153 0.000 1.090 440 N CA 1.062 54.219 53.050 0.178 0.000 0.781 440 N CB -1.980 36.672 38.487 0.275 0.000 1.124 440 N HN 0.573 nan 8.380 nan 0.000 0.559 441 S N -0.283 115.468 115.700 0.085 0.000 2.654 441 S HA 0.523 4.995 4.470 0.004 0.000 0.283 441 S C 0.411 175.036 174.600 0.042 0.000 1.180 441 S CA -0.804 57.429 58.200 0.055 0.000 1.021 441 S CB 1.883 65.104 63.200 0.036 0.000 1.018 441 S HN 0.126 nan 8.310 nan 0.000 0.532 442 N N 1.434 120.146 118.700 0.019 0.000 2.415 442 N HA 0.145 4.887 4.740 0.004 0.000 0.248 442 N C -0.758 174.754 175.510 0.004 0.000 1.271 442 N CA 0.038 53.088 53.050 -0.000 0.000 0.913 442 N CB 0.268 38.737 38.487 -0.029 0.000 1.129 442 N HN 0.870 nan 8.380 nan 0.000 0.444 443 D N 0.529 120.929 120.400 0.001 0.000 2.551 443 D HA 0.142 4.784 4.640 0.004 0.000 0.294 443 D C 1.175 177.483 176.300 0.013 0.000 1.201 443 D CA -0.605 53.400 54.000 0.007 0.000 0.941 443 D CB -0.407 40.398 40.800 0.008 0.000 0.995 443 D HN 0.471 nan 8.370 nan 0.000 0.502 444 I N 0.179 120.754 120.570 0.008 0.000 2.597 444 I HA -0.153 4.020 4.170 0.004 0.000 0.262 444 I C 1.886 178.031 176.117 0.047 0.000 1.194 444 I CA 1.807 63.117 61.300 0.016 0.000 1.437 444 I CB -0.912 37.095 38.000 0.012 0.000 1.096 444 I HN 0.152 nan 8.210 nan 0.000 0.451 445 K N 1.394 121.818 120.400 0.039 0.000 1.975 445 K HA 0.085 4.408 4.320 0.004 0.000 0.217 445 K C 2.265 178.924 176.600 0.099 0.000 1.037 445 K CA 1.626 57.940 56.287 0.045 0.000 0.971 445 K CB -0.996 31.500 32.500 -0.007 0.000 0.749 445 K HN 0.388 nan 8.250 nan 0.000 0.444 446 R N 0.127 120.643 120.500 0.027 0.000 2.276 446 R HA 0.176 4.518 4.340 0.004 0.000 0.196 446 R C 0.675 177.129 176.300 0.257 0.000 0.961 446 R CA 0.429 56.540 56.100 0.018 0.000 1.024 446 R CB -0.271 29.914 30.300 -0.192 0.000 0.940 446 R HN 0.609 nan 8.270 nan 0.000 0.480 447 R N -0.711 119.884 120.500 0.158 0.000 3.910 447 R HA -0.234 4.109 4.340 0.004 0.000 0.415 447 R C 0.253 176.618 176.300 0.109 0.000 0.241 447 R CA 1.635 57.810 56.100 0.124 0.000 1.327 447 R CB -1.560 28.831 30.300 0.151 0.000 1.012 447 R HN 0.276 nan 8.270 nan 0.000 0.557 448 S N -1.024 114.761 115.700 0.142 0.000 2.618 448 S HA 0.477 4.950 4.470 0.004 0.000 0.277 448 S C -0.621 174.108 174.600 0.216 0.000 1.138 448 S CA -0.761 57.517 58.200 0.129 0.000 0.844 448 S CB 1.815 65.062 63.200 0.078 0.000 1.127 448 S HN 0.500 nan 8.310 nan 0.000 0.474 449 N N 0.790 119.596 118.700 0.176 0.000 2.171 449 N HA 0.149 4.891 4.740 0.004 0.000 0.212 449 N C -0.655 175.030 175.510 0.292 0.000 1.184 449 N CA 0.158 53.372 53.050 0.273 0.000 0.888 449 N CB 0.995 39.546 38.487 0.106 0.000 1.038 449 N HN 0.321 nan 8.380 nan 0.000 0.517 450 V N 1.545 121.482 119.914 0.037 0.000 2.403 450 V HA 0.079 4.201 4.120 0.004 0.000 0.265 450 V C 1.551 177.467 176.094 -0.297 0.000 1.034 450 V CA 0.363 62.527 62.300 -0.227 0.000 1.036 450 V CB 0.705 32.187 31.823 -0.568 0.000 1.032 450 V HN 0.255 nan 8.190 nan 0.000 0.478 451 G N 4.371 112.993 108.800 -0.296 0.000 2.683 451 G HA2 0.111 4.074 3.960 0.004 0.000 0.213 451 G HA3 0.111 4.074 3.960 0.004 0.000 0.213 451 G C 0.592 175.395 174.900 -0.163 0.000 1.142 451 G CA 0.674 45.391 45.100 -0.638 0.000 0.793 451 G HN 0.691 nan 8.290 nan 0.000 0.534 452 V N -1.675 118.228 119.914 -0.019 0.000 3.036 452 V HA 0.769 4.891 4.120 0.004 0.000 0.308 452 V C -0.345 175.816 176.094 0.112 0.000 1.070 452 V CA -1.102 61.326 62.300 0.213 0.000 1.056 452 V CB 1.751 33.719 31.823 0.242 0.000 1.084 452 V HN -0.097 nan 8.190 nan 0.000 0.471 453 V N 3.540 123.530 119.914 0.127 0.000 2.686 453 V HA 0.503 4.625 4.120 0.004 0.000 0.306 453 V C -0.225 176.054 176.094 0.308 0.000 1.065 453 V CA -0.558 61.816 62.300 0.124 0.000 0.894 453 V CB 1.879 33.586 31.823 -0.194 0.000 1.004 453 V HN 0.888 nan 8.190 nan 0.000 0.424 454 M N 4.121 123.918 119.600 0.329 0.000 2.444 454 M HA 0.573 5.055 4.480 0.004 0.000 0.319 454 M C -0.072 176.394 176.300 0.277 0.000 1.183 454 M CA -0.422 55.029 55.300 0.252 0.000 1.032 454 M CB 1.480 34.151 32.600 0.119 0.000 1.569 454 M HN 0.409 nan 8.290 nan 0.000 0.468 455 L N 0.000 121.313 121.223 0.150 0.000 2.949 455 L HA 0.000 4.343 4.340 0.004 0.000 0.249 455 L CA 0.000 54.897 54.840 0.094 0.000 0.813 455 L CB 0.000 42.076 42.059 0.029 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502