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 2fbz_1_X DATA FIRST_RESID -3 DATA SEQUENCE GSHMEILWNE AKAFIAECYQ ELGKEEEVKD RLDSIKSEID RTGSYVHTKE DATA SEQUENCE ELEHGAKMAW RNSNRCIGRL FWNSLNVIDR RDVRTKEDVR DALFHHIETA DATA SEQUENCE TNNGKIRPSI TIFPPEEKGE KQVEIWNHQL IRYAGYEXXG ERIGDPASRS DATA SEQUENCE LTAACEQLGW RGERTDFDLL PLIFRMRGDE QPVWYELPRS LVIEVPITHP DATA SEQUENCE DIEAFSDLEL KWYGVPIISD MKLEVGGIHY NAAPFNGWYM GTEIGARNLA DATA SEQUENCE DEKRYDKLKK VASVIGISTN YNTDLWKDQA LVELNKAVLY SYKKQGVSIV DATA SEQUENCE DHHTAASQFK RFEEQEEEAG RKLTGDWTWL IPPISPAATH IFHRSYDNSI DATA SEQUENCE VKPNYFYQDK PYE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.007 0.000 0.502 -2 S N -0.309 115.353 115.700 -0.063 0.000 2.446 -2 S HA 0.044 4.520 4.470 0.011 0.000 0.225 -2 S C 1.979 176.523 174.600 -0.093 0.000 1.016 -2 S CA 1.275 59.413 58.200 -0.103 0.000 0.943 -2 S CB -0.400 62.691 63.200 -0.183 0.000 0.786 -2 S HN 0.428 nan 8.310 nan 0.000 0.508 -1 H N 0.348 119.425 119.070 0.011 0.000 2.423 -1 H HA 0.001 4.564 4.556 0.011 0.000 0.297 -1 H C 2.284 177.633 175.328 0.036 0.000 1.075 -1 H CA 1.784 57.838 56.048 0.010 0.000 1.342 -1 H CB -0.518 29.236 29.762 -0.013 0.000 1.395 -1 H HN 0.622 nan 8.280 nan 0.000 0.530 0 M N 0.737 120.426 119.600 0.149 0.000 2.659 0 M HA 0.165 4.651 4.480 0.011 0.000 0.243 0 M C 2.013 178.390 176.300 0.129 0.000 1.111 0 M CA 1.767 57.136 55.300 0.115 0.000 1.070 0 M CB -1.338 31.300 32.600 0.063 0.000 1.525 0 M HN 0.579 nan 8.290 nan 0.000 0.517 1 E N -0.087 120.187 120.200 0.122 0.000 2.244 1 E HA 0.185 4.541 4.350 0.011 0.000 0.196 1 E C 1.716 178.410 176.600 0.156 0.000 0.939 1 E CA 0.963 57.449 56.400 0.143 0.000 0.884 1 E CB -0.052 29.697 29.700 0.082 0.000 0.850 1 E HN 0.671 nan 8.360 nan 0.000 0.481 2 I N 0.588 121.232 120.570 0.123 0.000 2.353 2 I HA -0.071 4.106 4.170 0.011 0.000 0.248 2 I C 2.579 178.787 176.117 0.152 0.000 1.119 2 I CA 0.822 62.190 61.300 0.113 0.000 1.417 2 I CB -0.715 37.345 38.000 0.100 0.000 1.078 2 I HN 0.310 nan 8.210 nan 0.000 0.421 3 L N 0.786 122.126 121.223 0.196 0.000 1.989 3 L HA -0.228 4.118 4.340 0.011 0.000 0.211 3 L C 2.518 179.561 176.870 0.288 0.000 1.071 3 L CA 1.956 56.941 54.840 0.242 0.000 0.749 3 L CB -0.902 41.301 42.059 0.241 0.000 0.890 3 L HN 0.414 nan 8.230 nan 0.000 0.431 4 W N 0.084 121.420 121.300 0.061 0.000 2.363 4 W HA -0.246 4.420 4.660 0.010 0.000 0.296 4 W C 2.080 178.609 176.519 0.016 0.000 1.212 4 W CA 1.269 58.619 57.345 0.009 0.000 1.260 4 W CB -0.114 29.344 29.460 -0.004 0.000 1.131 4 W HN 0.319 nan 8.180 nan 0.000 0.530 5 N N 0.733 119.402 118.700 -0.052 0.000 2.142 5 N HA -0.181 4.566 4.740 0.011 0.000 0.186 5 N C 1.474 176.910 175.510 -0.122 0.000 1.023 5 N CA 1.655 54.596 53.050 -0.181 0.000 0.852 5 N CB -0.766 37.692 38.487 -0.048 0.000 0.998 5 N HN 0.283 nan 8.380 nan 0.000 0.424 6 E N 0.853 121.056 120.200 0.005 0.000 2.208 6 E HA -0.003 4.353 4.350 0.011 0.000 0.193 6 E C 1.810 178.476 176.600 0.110 0.000 0.988 6 E CA 0.450 56.889 56.400 0.065 0.000 0.828 6 E CB -0.083 29.684 29.700 0.112 0.000 0.763 6 E HN 0.312 nan 8.360 nan 0.000 0.478 7 A N 1.882 124.750 122.820 0.080 0.000 1.898 7 A HA -0.168 4.158 4.320 0.011 0.000 0.216 7 A C 2.087 179.629 177.584 -0.070 0.000 1.181 7 A CA 1.252 53.343 52.037 0.090 0.000 0.620 7 A CB -0.242 18.716 19.000 -0.069 0.000 0.819 7 A HN 0.072 nan 8.150 nan 0.000 0.442 8 K N -0.218 119.974 120.400 -0.346 0.000 2.057 8 K HA -0.087 4.240 4.320 0.011 0.000 0.207 8 K C 2.322 178.804 176.600 -0.196 0.000 1.049 8 K CA 1.174 57.214 56.287 -0.412 0.000 0.931 8 K CB -0.338 31.775 32.500 -0.644 0.000 0.714 8 K HN 0.433 nan 8.250 nan 0.000 0.440 9 A N 1.144 123.897 122.820 -0.111 0.000 1.902 9 A HA -0.178 4.149 4.320 0.011 0.000 0.217 9 A C 2.003 179.610 177.584 0.039 0.000 1.181 9 A CA 1.234 53.251 52.037 -0.033 0.000 0.623 9 A CB -0.628 18.373 19.000 0.001 0.000 0.818 9 A HN 0.365 nan 8.150 nan 0.000 0.443 10 F N 0.857 120.801 119.950 -0.009 0.000 2.084 10 F HA -0.115 4.418 4.527 0.010 0.000 0.296 10 F C 1.941 177.780 175.800 0.066 0.000 1.111 10 F CA 1.369 59.401 58.000 0.053 0.000 1.224 10 F CB -0.165 38.908 39.000 0.122 0.000 0.991 10 F HN 0.123 nan 8.300 nan 0.000 0.471 11 I N 1.175 121.629 120.570 -0.194 0.000 2.208 11 I HA -0.287 3.889 4.170 0.011 0.000 0.245 11 I C 2.744 178.668 176.117 -0.322 0.000 1.097 11 I CA 1.487 62.570 61.300 -0.362 0.000 1.363 11 I CB -2.239 35.567 38.000 -0.324 0.000 1.051 11 I HN 0.300 nan 8.210 nan 0.000 0.413 12 A N 0.365 123.054 122.820 -0.218 0.000 1.877 12 A HA -0.245 4.081 4.320 0.011 0.000 0.216 12 A C 2.415 179.945 177.584 -0.089 0.000 1.186 12 A CA 1.895 53.851 52.037 -0.136 0.000 0.620 12 A CB -0.672 18.260 19.000 -0.113 0.000 0.822 12 A HN 0.507 nan 8.150 nan 0.000 0.443 13 E N -0.828 119.305 120.200 -0.113 0.000 2.047 13 E HA -0.196 4.161 4.350 0.011 0.000 0.191 13 E C 2.140 178.690 176.600 -0.083 0.000 0.987 13 E CA 1.275 57.629 56.400 -0.076 0.000 0.799 13 E CB -0.310 29.361 29.700 -0.048 0.000 0.752 13 E HN 0.613 nan 8.360 nan 0.000 0.449 14 C N 0.177 119.336 119.300 -0.235 0.000 2.436 14 C HA -0.158 4.309 4.460 0.011 0.000 0.277 14 C C 2.532 177.507 174.990 -0.025 0.000 1.241 14 C CA 0.904 59.813 59.018 -0.182 0.000 1.721 14 C CB -1.313 26.029 27.740 -0.663 0.000 2.043 14 C HN 0.569 nan 8.230 nan 0.000 0.472 15 Y N 1.347 121.516 120.300 -0.218 0.000 2.224 15 Y HA -0.106 4.451 4.550 0.012 0.000 0.289 15 Y C 3.037 178.875 175.900 -0.102 0.000 1.146 15 Y CA 2.190 60.209 58.100 -0.134 0.000 1.182 15 Y CB -1.277 37.121 38.460 -0.103 0.000 0.983 15 Y HN 0.599 nan 8.280 nan 0.000 0.524 16 Q N 0.716 120.550 119.800 0.056 0.000 2.135 16 Q HA -0.233 4.114 4.340 0.011 0.000 0.204 16 Q C 1.928 177.923 176.000 -0.009 0.000 0.981 16 Q CA 2.005 57.816 55.803 0.014 0.000 0.856 16 Q CB -0.896 27.844 28.738 0.003 0.000 0.902 16 Q HN 0.705 nan 8.270 nan 0.000 0.425 17 E N -0.191 120.000 120.200 -0.015 0.000 2.216 17 E HA 0.078 4.435 4.350 0.011 0.000 0.192 17 E C 1.754 178.294 176.600 -0.099 0.000 0.988 17 E CA 0.660 57.054 56.400 -0.010 0.000 0.834 17 E CB 0.100 29.854 29.700 0.090 0.000 0.772 17 E HN 0.608 nan 8.360 nan 0.000 0.479 18 L N -0.097 121.017 121.223 -0.182 0.000 2.612 18 L HA 0.179 4.525 4.340 0.011 0.000 0.230 18 L C 1.066 177.844 176.870 -0.153 0.000 1.140 18 L CA 0.156 54.852 54.840 -0.240 0.000 0.896 18 L CB 0.006 41.853 42.059 -0.352 0.000 1.065 18 L HN 0.199 nan 8.230 nan 0.000 0.447 19 G N 1.100 109.844 108.800 -0.094 0.000 2.198 19 G HA2 -0.278 3.688 3.960 0.011 0.000 0.257 19 G HA3 -0.278 3.688 3.960 0.011 0.000 0.257 19 G C 0.105 174.971 174.900 -0.057 0.000 1.042 19 G CA -0.052 45.013 45.100 -0.059 0.000 0.791 19 G HN 0.447 nan 8.290 nan 0.000 0.502 20 K N -0.644 119.723 120.400 -0.056 0.000 2.592 20 K HA 0.602 4.928 4.320 0.011 0.000 0.212 20 K C 0.800 177.465 176.600 0.108 0.000 1.013 20 K CA 0.230 56.509 56.287 -0.013 0.000 1.034 20 K CB 1.157 33.549 32.500 -0.180 0.000 1.292 20 K HN 0.359 nan 8.250 nan 0.000 0.521 21 E N 2.202 122.446 120.200 0.072 0.000 2.244 21 E HA -0.059 4.298 4.350 0.011 0.000 0.196 21 E C 1.363 178.002 176.600 0.065 0.000 0.939 21 E CA 0.587 57.027 56.400 0.067 0.000 0.884 21 E CB -0.133 29.583 29.700 0.028 0.000 0.850 21 E HN 0.578 nan 8.360 nan 0.000 0.481 22 E N 1.166 121.402 120.200 0.060 0.000 2.285 22 E HA -0.023 4.333 4.350 0.011 0.000 0.194 22 E C 1.555 178.196 176.600 0.069 0.000 0.997 22 E CA 1.158 57.587 56.400 0.050 0.000 0.845 22 E CB 0.011 29.732 29.700 0.036 0.000 0.782 22 E HN 0.677 nan 8.360 nan 0.000 0.491 23 E N 0.692 120.969 120.200 0.127 0.000 2.502 23 E HA 0.003 4.360 4.350 0.011 0.000 0.194 23 E C 1.434 178.094 176.600 0.101 0.000 1.062 23 E CA 0.143 56.640 56.400 0.161 0.000 0.867 23 E CB 0.238 30.093 29.700 0.258 0.000 0.888 23 E HN 0.098 nan 8.360 nan 0.000 0.510 24 V N 1.833 121.762 119.914 0.026 0.000 2.343 24 V HA -0.312 3.815 4.120 0.011 0.000 0.247 24 V C 2.709 178.741 176.094 -0.104 0.000 1.051 24 V CA 2.479 64.683 62.300 -0.160 0.000 1.036 24 V CB -0.914 30.834 31.823 -0.126 0.000 0.654 24 V HN 0.383 nan 8.190 nan 0.000 0.451 25 K N -0.040 120.340 120.400 -0.032 0.000 2.009 25 K HA -0.279 4.048 4.320 0.011 0.000 0.210 25 K C 1.817 178.421 176.600 0.007 0.000 1.049 25 K CA 2.102 58.385 56.287 -0.007 0.000 0.929 25 K CB -1.027 31.477 32.500 0.007 0.000 0.714 25 K HN 0.565 nan 8.250 nan 0.000 0.440 26 D N -0.855 119.555 120.400 0.016 0.000 2.312 26 D HA -0.050 4.597 4.640 0.011 0.000 0.211 26 D C 2.039 178.357 176.300 0.029 0.000 0.964 26 D CA 0.822 54.840 54.000 0.028 0.000 0.877 26 D CB 0.220 41.045 40.800 0.041 0.000 0.924 26 D HN 0.362 nan 8.370 nan 0.000 0.515 27 R N 0.429 120.930 120.500 0.002 0.000 2.140 27 R HA 0.144 4.490 4.340 0.011 0.000 0.213 27 R C 2.073 178.368 176.300 -0.008 0.000 1.059 27 R CA 0.480 56.575 56.100 -0.007 0.000 1.000 27 R CB -0.501 29.737 30.300 -0.102 0.000 0.910 27 R HN 0.100 nan 8.270 nan 0.000 0.455 28 L N 0.314 121.534 121.223 -0.005 0.000 2.217 28 L HA -0.074 4.273 4.340 0.011 0.000 0.211 28 L C 1.361 178.332 176.870 0.167 0.000 1.107 28 L CA 1.179 56.084 54.840 0.109 0.000 0.783 28 L CB -0.314 41.810 42.059 0.109 0.000 0.919 28 L HN 0.253 nan 8.230 nan 0.000 0.442 29 D N -0.556 119.889 120.400 0.074 0.000 2.149 29 D HA -0.105 4.542 4.640 0.011 0.000 0.201 29 D C 2.262 178.551 176.300 -0.017 0.000 0.972 29 D CA 1.171 55.181 54.000 0.017 0.000 0.835 29 D CB 0.247 41.055 40.800 0.012 0.000 0.966 29 D HN 0.193 nan 8.370 nan 0.000 0.476 30 S N 0.849 116.556 115.700 0.011 0.000 2.382 30 S HA -0.079 4.397 4.470 0.011 0.000 0.228 30 S C 2.207 176.809 174.600 0.003 0.000 1.027 30 S CA 0.526 58.734 58.200 0.015 0.000 0.991 30 S CB -0.047 63.181 63.200 0.046 0.000 0.823 30 S HN 0.263 nan 8.310 nan 0.000 0.469 31 I N 1.094 121.663 120.570 -0.002 0.000 2.353 31 I HA -0.135 4.041 4.170 0.011 0.000 0.248 31 I C 2.458 178.505 176.117 -0.116 0.000 1.119 31 I CA 0.996 62.267 61.300 -0.048 0.000 1.417 31 I CB -0.194 37.725 38.000 -0.135 0.000 1.078 31 I HN 0.170 nan 8.210 nan 0.000 0.421 32 K N 1.187 121.446 120.400 -0.236 0.000 2.057 32 K HA -0.103 4.223 4.320 0.011 0.000 0.207 32 K C 2.094 178.506 176.600 -0.313 0.000 1.049 32 K CA 1.762 57.713 56.287 -0.559 0.000 0.931 32 K CB -0.280 31.784 32.500 -0.727 0.000 0.714 32 K HN 0.049 nan 8.250 nan 0.000 0.440 33 S N 0.326 115.919 115.700 -0.177 0.000 2.428 33 S HA -0.061 4.416 4.470 0.011 0.000 0.230 33 S C 1.712 176.271 174.600 -0.068 0.000 1.014 33 S CA 0.972 59.105 58.200 -0.111 0.000 0.957 33 S CB -0.170 62.989 63.200 -0.068 0.000 0.784 33 S HN 0.421 nan 8.310 nan 0.000 0.499 34 E N 0.725 120.901 120.200 -0.040 0.000 2.107 34 E HA -0.010 4.347 4.350 0.011 0.000 0.191 34 E C 1.738 178.347 176.600 0.014 0.000 0.982 34 E CA 0.678 57.085 56.400 0.012 0.000 0.809 34 E CB -0.029 29.715 29.700 0.073 0.000 0.756 34 E HN 0.474 nan 8.360 nan 0.000 0.459 35 I N 1.268 121.830 120.570 -0.014 0.000 2.439 35 I HA -0.213 3.964 4.170 0.011 0.000 0.251 35 I C 1.567 177.660 176.117 -0.039 0.000 1.139 35 I CA 0.727 62.025 61.300 -0.002 0.000 1.438 35 I CB -0.112 37.876 38.000 -0.020 0.000 1.085 35 I HN 0.044 nan 8.210 nan 0.000 0.427 36 D N 0.478 120.830 120.400 -0.081 0.000 2.137 36 D HA -0.105 4.541 4.640 0.011 0.000 0.202 36 D C 2.213 178.487 176.300 -0.043 0.000 0.970 36 D CA 0.749 54.704 54.000 -0.075 0.000 0.837 36 D CB -0.206 40.532 40.800 -0.105 0.000 0.981 36 D HN 0.205 nan 8.370 nan 0.000 0.475 37 R N 0.416 120.895 120.500 -0.035 0.000 2.062 37 R HA -0.100 4.247 4.340 0.011 0.000 0.231 37 R C 2.124 178.418 176.300 -0.010 0.000 1.136 37 R CA 1.992 58.080 56.100 -0.020 0.000 0.948 37 R CB -0.085 30.207 30.300 -0.013 0.000 0.845 37 R HN 0.323 nan 8.270 nan 0.000 0.430 38 T N -5.033 109.520 114.554 -0.002 0.000 3.045 38 T HA 0.255 4.611 4.350 0.011 0.000 0.239 38 T C 1.289 175.990 174.700 0.000 0.000 1.008 38 T CA 0.741 62.841 62.100 0.001 0.000 1.143 38 T CB 0.782 69.655 68.868 0.008 0.000 0.894 38 T HN 0.363 nan 8.240 nan 0.000 0.451 39 G N -0.009 108.796 108.800 0.009 0.000 2.198 39 G HA2 0.164 4.130 3.960 0.011 0.000 0.156 39 G HA3 0.164 4.130 3.960 0.011 0.000 0.156 39 G C 0.005 174.923 174.900 0.030 0.000 1.012 39 G CA 0.281 45.389 45.100 0.013 0.000 0.692 39 G HN 1.011 nan 8.290 nan 0.000 0.492 40 S N -1.315 114.415 115.700 0.050 0.000 2.655 40 S HA 0.770 5.247 4.470 0.011 0.000 0.266 40 S C -1.629 173.058 174.600 0.145 0.000 1.149 40 S CA 0.078 58.322 58.200 0.075 0.000 0.818 40 S CB 1.057 64.241 63.200 -0.026 0.000 1.130 40 S HN 1.754 nan 8.310 nan 0.000 0.476 41 Y N -0.591 119.680 120.300 -0.049 0.000 2.553 41 Y HA 0.846 5.403 4.550 0.011 0.000 0.347 41 Y C -1.472 174.363 175.900 -0.109 0.000 1.019 41 Y CA -1.156 56.913 58.100 -0.051 0.000 1.032 41 Y CB 0.823 39.274 38.460 -0.014 0.000 1.284 41 Y HN 0.365 nan 8.280 nan 0.000 0.466 42 V N 4.322 124.215 119.914 -0.035 0.000 2.398 42 V HA 0.261 4.388 4.120 0.011 0.000 0.286 42 V C -0.054 176.054 176.094 0.023 0.000 1.026 42 V CA -0.654 61.592 62.300 -0.090 0.000 0.868 42 V CB 0.489 32.329 31.823 0.029 0.000 0.982 42 V HN 0.809 nan 8.190 nan 0.000 0.443 43 H N 2.516 121.637 119.070 0.086 0.000 2.771 43 H HA 0.250 4.813 4.556 0.010 0.000 0.364 43 H C 0.656 176.107 175.328 0.205 0.000 1.133 43 H CA 0.124 56.299 56.048 0.212 0.000 1.423 43 H CB 1.225 31.107 29.762 0.200 0.000 1.425 43 H HN 0.791 nan 8.280 nan 0.000 0.606 44 T N -0.792 113.998 114.554 0.393 0.000 2.847 44 T HA 0.183 4.540 4.350 0.011 0.000 0.279 44 T C 1.332 176.159 174.700 0.211 0.000 0.984 44 T CA -1.006 61.249 62.100 0.258 0.000 0.988 44 T CB 1.292 70.304 68.868 0.240 0.000 1.040 44 T HN 0.441 nan 8.240 nan 0.000 0.528 45 K N -0.004 120.482 120.400 0.143 0.000 2.280 45 K HA -0.122 4.205 4.320 0.011 0.000 0.202 45 K C 2.139 178.796 176.600 0.096 0.000 1.047 45 K CA 1.280 57.629 56.287 0.103 0.000 0.942 45 K CB 0.005 32.549 32.500 0.073 0.000 0.739 45 K HN 0.799 nan 8.250 nan 0.000 0.457 46 E N 1.054 121.316 120.200 0.104 0.000 2.140 46 E HA -0.117 4.239 4.350 0.011 0.000 0.191 46 E C 1.354 178.036 176.600 0.136 0.000 0.973 46 E CA 0.513 56.961 56.400 0.079 0.000 0.829 46 E CB 0.313 30.020 29.700 0.011 0.000 0.781 46 E HN 0.267 nan 8.360 nan 0.000 0.466 47 E N 1.087 121.412 120.200 0.208 0.000 2.028 47 E HA -0.180 4.176 4.350 0.011 0.000 0.191 47 E C 2.402 179.134 176.600 0.220 0.000 0.988 47 E CA 1.503 58.099 56.400 0.325 0.000 0.799 47 E CB -0.235 29.767 29.700 0.504 0.000 0.755 47 E HN 0.382 nan 8.360 nan 0.000 0.447 48 L N -0.123 121.129 121.223 0.049 0.000 2.201 48 L HA -0.026 4.320 4.340 0.011 0.000 0.212 48 L C 2.351 179.199 176.870 -0.037 0.000 1.105 48 L CA 1.480 56.252 54.840 -0.115 0.000 0.775 48 L CB -0.280 41.705 42.059 -0.123 0.000 0.913 48 L HN 0.053 nan 8.230 nan 0.000 0.440 49 E N 0.091 120.323 120.200 0.053 0.000 2.031 49 E HA -0.334 4.023 4.350 0.011 0.000 0.193 49 E C 2.148 178.832 176.600 0.140 0.000 0.994 49 E CA 1.671 58.118 56.400 0.077 0.000 0.800 49 E CB -0.208 29.547 29.700 0.091 0.000 0.752 49 E HN 0.680 nan 8.360 nan 0.000 0.447 50 H N -0.764 118.371 119.070 0.108 0.000 2.428 50 H HA 0.083 4.645 4.556 0.010 0.000 0.296 50 H C 1.779 177.231 175.328 0.208 0.000 1.062 50 H CA 1.565 57.711 56.048 0.164 0.000 1.350 50 H CB -0.289 29.558 29.762 0.141 0.000 1.403 50 H HN 0.276 nan 8.280 nan 0.000 0.533 51 G N -0.174 108.758 108.800 0.219 0.000 2.422 51 G HA2 -0.264 3.702 3.960 0.011 0.000 0.218 51 G HA3 -0.264 3.702 3.960 0.011 0.000 0.218 51 G C 1.875 176.749 174.900 -0.043 0.000 1.146 51 G CA 0.775 45.954 45.100 0.131 0.000 0.769 51 G HN 0.544 nan 8.290 nan 0.000 0.547 52 A N 0.741 123.532 122.820 -0.050 0.000 1.969 52 A HA 0.037 4.363 4.320 0.011 0.000 0.218 52 A C 2.311 179.964 177.584 0.115 0.000 1.169 52 A CA 1.861 53.883 52.037 -0.026 0.000 0.635 52 A CB -0.257 18.743 19.000 0.000 0.000 0.810 52 A HN 0.406 nan 8.150 nan 0.000 0.445 53 K N -0.807 119.670 120.400 0.129 0.000 2.062 53 K HA 0.024 4.351 4.320 0.011 0.000 0.205 53 K C 2.037 178.754 176.600 0.196 0.000 1.051 53 K CA 1.473 57.926 56.287 0.276 0.000 0.941 53 K CB -0.280 32.364 32.500 0.241 0.000 0.719 53 K HN 0.453 nan 8.250 nan 0.000 0.440 54 M N 0.673 120.255 119.600 -0.031 0.000 2.159 54 M HA -0.145 4.342 4.480 0.011 0.000 0.263 54 M C 2.434 178.678 176.300 -0.093 0.000 1.063 54 M CA 1.491 56.706 55.300 -0.141 0.000 1.110 54 M CB -0.374 32.187 32.600 -0.065 0.000 1.374 54 M HN 0.229 nan 8.290 nan 0.000 0.411 55 A N -0.203 122.573 122.820 -0.073 0.000 1.902 55 A HA -0.208 4.119 4.320 0.011 0.000 0.217 55 A C 1.888 179.527 177.584 0.091 0.000 1.181 55 A CA 1.314 53.247 52.037 -0.173 0.000 0.623 55 A CB -1.079 17.570 19.000 -0.585 0.000 0.818 55 A HN 0.751 nan 8.150 nan 0.000 0.443 56 W N 0.993 122.326 121.300 0.054 0.000 2.355 56 W HA -0.119 4.547 4.660 0.009 0.000 0.309 56 W C 2.317 178.779 176.519 -0.096 0.000 1.206 56 W CA 1.500 58.854 57.345 0.015 0.000 1.284 56 W CB -0.703 28.760 29.460 0.004 0.000 1.145 56 W HN 0.378 nan 8.180 nan 0.000 0.502 57 R N 0.330 120.798 120.500 -0.052 0.000 2.127 57 R HA -0.175 4.171 4.340 0.011 0.000 0.238 57 R C 1.479 177.714 176.300 -0.108 0.000 1.134 57 R CA 1.769 57.683 56.100 -0.309 0.000 0.975 57 R CB -0.494 29.379 30.300 -0.711 0.000 0.865 57 R HN 0.065 nan 8.270 nan 0.000 0.447 58 N N 0.030 118.684 118.700 -0.077 0.000 2.398 58 N HA 0.003 4.750 4.740 0.011 0.000 0.188 58 N C -0.479 175.001 175.510 -0.050 0.000 1.122 58 N CA 0.322 53.338 53.050 -0.057 0.000 0.866 58 N CB 0.696 39.130 38.487 -0.088 0.000 0.970 58 N HN -0.025 nan 8.380 nan 0.000 0.462 59 S N 2.064 117.757 115.700 -0.012 0.000 2.686 59 S HA 0.109 4.586 4.470 0.011 0.000 0.324 59 S C 1.079 175.645 174.600 -0.057 0.000 1.172 59 S CA -0.480 57.691 58.200 -0.048 0.000 1.127 59 S CB 0.133 63.335 63.200 0.004 0.000 1.338 59 S HN 0.201 nan 8.310 nan 0.000 0.547 60 N N 3.398 122.043 118.700 -0.091 0.000 2.184 60 N HA -0.153 4.594 4.740 0.011 0.000 0.190 60 N C 1.388 176.823 175.510 -0.124 0.000 1.011 60 N CA 1.297 54.303 53.050 -0.073 0.000 0.867 60 N CB -0.064 38.372 38.487 -0.085 0.000 0.993 60 N HN 0.537 nan 8.380 nan 0.000 0.433 61 R N -1.055 119.334 120.500 -0.186 0.000 2.310 61 R HA 0.176 4.523 4.340 0.011 0.000 0.202 61 R C -0.021 176.244 176.300 -0.059 0.000 0.933 61 R CA -0.084 55.923 56.100 -0.155 0.000 1.054 61 R CB 0.007 30.055 30.300 -0.419 0.000 0.985 61 R HN 0.095 nan 8.270 nan 0.000 0.489 62 C N 0.689 119.935 119.300 -0.089 0.000 2.285 62 C HA 0.312 4.778 4.460 0.011 0.000 0.335 62 C C 1.770 176.649 174.990 -0.184 0.000 1.267 62 C CA -0.850 58.134 59.018 -0.058 0.000 1.762 62 C CB -0.323 27.448 27.740 0.052 0.000 2.365 62 C HN 0.537 nan 8.230 nan 0.000 0.527 63 I N 4.144 124.579 120.570 -0.226 0.000 3.059 63 I HA 0.171 4.348 4.170 0.011 0.000 0.270 63 I C 1.864 177.960 176.117 -0.036 0.000 1.238 63 I CA 1.085 62.147 61.300 -0.398 0.000 1.478 63 I CB 0.084 37.901 38.000 -0.304 0.000 1.097 63 I HN 0.904 nan 8.210 nan 0.000 0.455 64 G N 0.247 109.087 108.800 0.068 0.000 3.383 64 G HA2 0.030 3.997 3.960 0.011 0.000 0.251 64 G HA3 0.030 3.997 3.960 0.011 0.000 0.251 64 G C 1.219 176.163 174.900 0.074 0.000 1.203 64 G CA -0.368 44.845 45.100 0.188 0.000 0.852 64 G HN 0.274 nan 8.290 nan 0.000 0.531 65 R N -0.506 119.857 120.500 -0.229 0.000 2.328 65 R HA 0.007 4.354 4.340 0.011 0.000 0.207 65 R C 2.140 177.808 176.300 -1.054 0.000 1.056 65 R CA 0.151 55.714 56.100 -0.895 0.000 1.016 65 R CB -0.109 29.464 30.300 -1.213 0.000 0.872 65 R HN 0.397 nan 8.270 nan 0.000 0.471 66 L N 0.060 120.852 121.223 -0.719 0.000 2.191 66 L HA -0.111 4.236 4.340 0.011 0.000 0.212 66 L C 0.916 177.400 176.870 -0.643 0.000 1.103 66 L CA 1.721 56.233 54.840 -0.545 0.000 0.769 66 L CB -0.119 41.496 42.059 -0.739 0.000 0.908 66 L HN -0.005 nan 8.230 nan 0.000 0.438 67 F N -0.597 119.167 119.950 -0.310 0.000 2.664 67 F HA 0.049 4.583 4.527 0.013 0.000 0.301 67 F C 1.716 177.038 175.800 -0.796 0.000 1.126 67 F CA -0.481 57.303 58.000 -0.360 0.000 1.373 67 F CB -1.184 37.794 39.000 -0.037 0.000 1.042 67 F HN 0.326 nan 8.300 nan 0.000 0.535 68 W N 0.618 121.266 121.300 -1.087 0.000 2.305 68 W HA -0.304 4.363 4.660 0.013 0.000 0.308 68 W C 1.211 177.545 176.519 -0.307 0.000 1.226 68 W CA 1.604 58.294 57.345 -1.092 0.000 1.253 68 W CB -1.089 27.890 29.460 -0.802 0.000 1.146 68 W HN 0.154 nan 8.180 nan 0.000 0.507 69 N N 1.202 119.248 118.700 -1.091 0.000 2.521 69 N HA -0.106 4.640 4.740 0.011 0.000 0.188 69 N C 1.599 176.930 175.510 -0.298 0.000 1.146 69 N CA 1.492 54.026 53.050 -0.859 0.000 0.893 69 N CB -0.335 37.383 38.487 -1.281 0.000 0.975 69 N HN 0.237 nan 8.380 nan 0.000 0.451 70 S N -0.917 114.701 115.700 -0.136 0.000 2.556 70 S HA 0.134 4.611 4.470 0.011 0.000 0.216 70 S C 0.482 175.166 174.600 0.140 0.000 0.970 70 S CA -0.614 57.602 58.200 0.027 0.000 0.912 70 S CB -0.290 62.962 63.200 0.085 0.000 0.790 70 S HN 0.198 nan 8.310 nan 0.000 0.504 71 L N 3.512 124.879 121.223 0.240 0.000 2.540 71 L HA 0.272 4.619 4.340 0.011 0.000 0.276 71 L C 0.017 176.964 176.870 0.128 0.000 1.212 71 L CA 0.308 55.316 54.840 0.280 0.000 0.893 71 L CB -0.089 42.206 42.059 0.395 0.000 1.138 71 L HN 0.243 nan 8.230 nan 0.000 0.491 72 N N 4.220 122.964 118.700 0.073 0.000 2.439 72 N HA 0.193 4.940 4.740 0.011 0.000 0.243 72 N C -1.281 174.232 175.510 0.005 0.000 1.088 72 N CA -0.360 52.703 53.050 0.023 0.000 0.940 72 N CB 0.488 38.965 38.487 -0.017 0.000 1.180 72 N HN 0.398 nan 8.380 nan 0.000 0.505 73 V N 5.532 125.458 119.914 0.019 0.000 2.368 73 V HA 0.309 4.435 4.120 0.011 0.000 0.266 73 V C 0.580 176.668 176.094 -0.010 0.000 1.045 73 V CA -0.555 61.748 62.300 0.006 0.000 0.899 73 V CB 0.235 32.070 31.823 0.019 0.000 1.006 73 V HN 0.511 nan 8.190 nan 0.000 0.470 74 I N 4.057 124.610 120.570 -0.029 0.000 2.312 74 I HA 0.309 4.485 4.170 0.011 0.000 0.290 74 I C -0.125 175.957 176.117 -0.059 0.000 1.008 74 I CA -0.287 60.997 61.300 -0.026 0.000 1.226 74 I CB 1.362 39.353 38.000 -0.014 0.000 1.371 74 I HN 0.499 nan 8.210 nan 0.000 0.468 75 D N 6.951 127.328 120.400 -0.038 0.000 2.347 75 D HA 0.207 4.854 4.640 0.011 0.000 0.235 75 D C 0.135 176.408 176.300 -0.045 0.000 1.149 75 D CA -0.228 53.748 54.000 -0.040 0.000 0.850 75 D CB 0.738 41.538 40.800 -0.000 0.000 1.061 75 D HN 0.293 nan 8.370 nan 0.000 0.487 76 R N 3.750 124.198 120.500 -0.087 0.000 2.727 76 R HA 0.189 4.535 4.340 0.011 0.000 0.410 76 R C 0.784 177.117 176.300 0.055 0.000 1.101 76 R CA -0.198 55.871 56.100 -0.051 0.000 1.045 76 R CB 0.283 30.486 30.300 -0.162 0.000 1.380 76 R HN 0.391 nan 8.270 nan 0.000 0.587 77 R N 0.943 121.487 120.500 0.074 0.000 2.323 77 R HA -0.051 4.296 4.340 0.011 0.000 0.198 77 R C 0.620 176.986 176.300 0.111 0.000 0.988 77 R CA 0.963 57.143 56.100 0.132 0.000 1.041 77 R CB 0.176 30.562 30.300 0.142 0.000 0.926 77 R HN 0.229 nan 8.270 nan 0.000 0.476 78 D N 0.056 120.509 120.400 0.087 0.000 2.349 78 D HA -0.045 4.602 4.640 0.011 0.000 0.214 78 D C 0.671 177.013 176.300 0.070 0.000 1.063 78 D CA -0.124 53.917 54.000 0.067 0.000 0.847 78 D CB -0.094 40.733 40.800 0.045 0.000 0.933 78 D HN 0.009 nan 8.370 nan 0.000 0.513 79 V N -1.149 118.829 119.914 0.106 0.000 2.637 79 V HA 0.379 4.506 4.120 0.011 0.000 0.296 79 V C 0.843 176.974 176.094 0.062 0.000 1.046 79 V CA -0.504 61.852 62.300 0.093 0.000 1.066 79 V CB 1.711 33.625 31.823 0.152 0.000 0.968 79 V HN -0.101 nan 8.190 nan 0.000 0.483 80 R N 2.275 122.798 120.500 0.037 0.000 2.350 80 R HA 0.210 4.557 4.340 0.011 0.000 0.199 80 R C 0.993 177.308 176.300 0.024 0.000 0.876 80 R CA 0.944 57.062 56.100 0.029 0.000 1.062 80 R CB 0.087 30.402 30.300 0.025 0.000 1.263 80 R HN 0.907 nan 8.270 nan 0.000 0.641 81 T N -0.811 113.756 114.554 0.022 0.000 2.948 81 T HA 0.271 4.627 4.350 0.011 0.000 0.285 81 T C 1.109 175.841 174.700 0.054 0.000 1.019 81 T CA -0.727 61.392 62.100 0.031 0.000 1.013 81 T CB 2.309 71.190 68.868 0.022 0.000 1.117 81 T HN 0.119 nan 8.240 nan 0.000 0.533 82 K N 0.335 120.801 120.400 0.110 0.000 2.148 82 K HA -0.073 4.254 4.320 0.011 0.000 0.204 82 K C 1.600 178.306 176.600 0.175 0.000 1.050 82 K CA 1.313 57.761 56.287 0.268 0.000 0.942 82 K CB -0.215 32.431 32.500 0.242 0.000 0.724 82 K HN 0.592 nan 8.250 nan 0.000 0.446 83 E N 1.432 121.655 120.200 0.039 0.000 2.106 83 E HA -0.134 4.222 4.350 0.011 0.000 0.192 83 E C 1.618 178.148 176.600 -0.117 0.000 0.984 83 E CA 1.358 57.705 56.400 -0.087 0.000 0.806 83 E CB -0.089 29.574 29.700 -0.061 0.000 0.750 83 E HN 0.331 nan 8.360 nan 0.000 0.458 84 D N -0.140 120.226 120.400 -0.057 0.000 2.117 84 D HA -0.129 4.517 4.640 0.011 0.000 0.197 84 D C 1.982 178.236 176.300 -0.076 0.000 0.987 84 D CA 0.973 54.945 54.000 -0.047 0.000 0.829 84 D CB -0.205 40.593 40.800 -0.003 0.000 0.961 84 D HN 0.050 nan 8.370 nan 0.000 0.460 85 V N 1.126 120.942 119.914 -0.164 0.000 2.261 85 V HA -0.213 3.914 4.120 0.011 0.000 0.246 85 V C 2.608 178.439 176.094 -0.439 0.000 1.047 85 V CA 1.596 63.653 62.300 -0.405 0.000 1.015 85 V CB -0.510 30.763 31.823 -0.916 0.000 0.642 85 V HN 0.141 nan 8.190 nan 0.000 0.446 86 R N 0.256 120.507 120.500 -0.414 0.000 2.096 86 R HA -0.237 4.109 4.340 0.011 0.000 0.240 86 R C 2.033 177.913 176.300 -0.701 0.000 1.139 86 R CA 2.414 58.157 56.100 -0.595 0.000 0.952 86 R CB -0.500 29.263 30.300 -0.895 0.000 0.854 86 R HN 0.521 nan 8.270 nan 0.000 0.436 87 D N 0.060 120.202 120.400 -0.431 0.000 2.144 87 D HA -0.104 4.542 4.640 0.011 0.000 0.200 87 D C 1.725 178.026 176.300 0.001 0.000 0.978 87 D CA 1.381 55.259 54.000 -0.204 0.000 0.833 87 D CB -0.230 40.511 40.800 -0.099 0.000 0.961 87 D HN 0.418 nan 8.370 nan 0.000 0.470 88 A N 0.724 123.554 122.820 0.018 0.000 1.898 88 A HA -0.098 4.228 4.320 0.011 0.000 0.216 88 A C 2.375 180.090 177.584 0.218 0.000 1.181 88 A CA 0.807 52.934 52.037 0.150 0.000 0.620 88 A CB -0.671 18.470 19.000 0.235 0.000 0.819 88 A HN 0.188 nan 8.150 nan 0.000 0.442 89 L N -1.733 119.575 121.223 0.141 0.000 2.056 89 L HA -0.123 4.223 4.340 0.011 0.000 0.207 89 L C 2.487 179.535 176.870 0.297 0.000 1.078 89 L CA 0.962 55.900 54.840 0.164 0.000 0.749 89 L CB -0.620 41.458 42.059 0.032 0.000 0.901 89 L HN 0.287 nan 8.230 nan 0.000 0.433 90 F N -0.199 119.798 119.950 0.079 0.000 2.134 90 F HA -0.244 4.287 4.527 0.005 0.000 0.299 90 F C 2.724 178.585 175.800 0.101 0.000 1.097 90 F CA 1.398 59.440 58.000 0.070 0.000 1.264 90 F CB -1.258 37.770 39.000 0.047 0.000 1.001 90 F HN 0.250 nan 8.300 nan 0.000 0.479 91 H N -1.130 118.083 119.070 0.239 0.000 2.387 91 H HA -0.198 4.359 4.556 0.002 0.000 0.299 91 H C 2.463 177.854 175.328 0.105 0.000 1.090 91 H CA 1.840 57.965 56.048 0.129 0.000 1.332 91 H CB -0.335 29.474 29.762 0.079 0.000 1.386 91 H HN 0.200 nan 8.280 nan 0.000 0.516 92 H N 1.106 120.166 119.070 -0.015 0.000 2.321 92 H HA -0.108 4.457 4.556 0.014 0.000 0.300 92 H C 2.546 177.818 175.328 -0.093 0.000 1.087 92 H CA 1.757 57.750 56.048 -0.092 0.000 1.319 92 H CB -0.220 29.530 29.762 -0.020 0.000 1.379 92 H HN 0.401 nan 8.280 nan 0.000 0.501 93 I N 0.604 121.292 120.570 0.197 0.000 2.163 93 I HA -0.254 3.923 4.170 0.011 0.000 0.243 93 I C 2.759 178.882 176.117 0.010 0.000 1.085 93 I CA 1.568 62.935 61.300 0.112 0.000 1.347 93 I CB -0.339 37.706 38.000 0.076 0.000 1.044 93 I HN 0.359 nan 8.210 nan 0.000 0.408 94 E N 0.317 120.500 120.200 -0.028 0.000 2.031 94 E HA -0.260 4.097 4.350 0.011 0.000 0.193 94 E C 2.201 178.731 176.600 -0.118 0.000 0.994 94 E CA 1.938 58.301 56.400 -0.062 0.000 0.800 94 E CB -0.037 29.644 29.700 -0.033 0.000 0.752 94 E HN 0.279 nan 8.360 nan 0.000 0.447 95 T N -0.731 113.672 114.554 -0.252 0.000 2.867 95 T HA -0.023 4.333 4.350 0.011 0.000 0.268 95 T C 1.602 176.188 174.700 -0.191 0.000 1.057 95 T CA 1.239 63.181 62.100 -0.264 0.000 1.136 95 T CB -0.180 68.411 68.868 -0.462 0.000 0.874 95 T HN 0.305 nan 8.240 nan 0.000 0.466 96 A N 0.287 122.987 122.820 -0.201 0.000 1.929 96 A HA 0.017 4.344 4.320 0.011 0.000 0.216 96 A C 2.541 180.112 177.584 -0.023 0.000 1.176 96 A CA 2.015 53.978 52.037 -0.123 0.000 0.628 96 A CB -1.051 17.890 19.000 -0.099 0.000 0.816 96 A HN 0.527 nan 8.150 nan 0.000 0.444 97 T N -0.100 114.446 114.554 -0.013 0.000 2.737 97 T HA -0.117 4.240 4.350 0.011 0.000 0.265 97 T C 1.059 175.760 174.700 0.001 0.000 1.038 97 T CA 1.374 63.483 62.100 0.015 0.000 1.144 97 T CB -0.427 68.446 68.868 0.008 0.000 0.866 97 T HN 0.646 nan 8.240 nan 0.000 0.434 98 N N 1.613 120.298 118.700 -0.024 0.000 2.714 98 N HA -0.239 4.507 4.740 0.011 0.000 0.253 98 N C -0.503 174.995 175.510 -0.019 0.000 1.024 98 N CA 0.882 53.917 53.050 -0.025 0.000 0.726 98 N CB -2.256 36.217 38.487 -0.023 0.000 0.908 98 N HN 0.620 nan 8.380 nan 0.000 0.542 99 N N -1.624 117.065 118.700 -0.019 0.000 2.708 99 N HA -0.232 4.515 4.740 0.011 0.000 0.249 99 N C 1.105 176.601 175.510 -0.024 0.000 1.097 99 N CA 1.493 54.530 53.050 -0.022 0.000 0.710 99 N CB -1.175 37.298 38.487 -0.024 0.000 1.032 99 N HN 0.970 nan 8.380 nan 0.000 0.551 100 G N -0.597 108.196 108.800 -0.013 0.000 2.376 100 G HA2 -0.315 3.651 3.960 0.011 0.000 0.208 100 G HA3 -0.315 3.651 3.960 0.011 0.000 0.208 100 G C -0.004 174.892 174.900 -0.007 0.000 1.032 100 G CA 0.084 45.178 45.100 -0.011 0.000 0.641 100 G HN 0.339 nan 8.290 nan 0.000 0.503 101 K N 1.861 122.246 120.400 -0.024 0.000 2.121 101 K HA 0.418 4.744 4.320 0.011 0.000 0.235 101 K C 0.596 177.192 176.600 -0.005 0.000 1.200 101 K CA -0.272 55.989 56.287 -0.044 0.000 1.115 101 K CB 0.017 32.485 32.500 -0.053 0.000 1.474 101 K HN 0.457 nan 8.250 nan 0.000 0.295 102 I N 2.414 123.009 120.570 0.042 0.000 2.906 102 I HA -0.156 4.021 4.170 0.011 0.000 0.302 102 I C 0.696 176.919 176.117 0.176 0.000 1.220 102 I CA 0.741 62.121 61.300 0.133 0.000 1.441 102 I CB 0.068 38.223 38.000 0.258 0.000 1.336 102 I HN 0.265 nan 8.210 nan 0.000 0.565 103 R N 7.254 127.822 120.500 0.115 0.000 2.295 103 R HA 0.359 4.705 4.340 0.011 0.000 0.324 103 R C -2.477 173.867 176.300 0.073 0.000 0.968 103 R CA -1.836 54.324 56.100 0.100 0.000 0.837 103 R CB 1.224 31.534 30.300 0.016 0.000 1.133 103 R HN 0.259 nan 8.270 nan 0.000 0.450 104 P HA 0.047 nan 4.420 nan 0.000 0.265 104 P C -0.982 176.298 177.300 -0.034 0.000 1.222 104 P CA 0.447 63.532 63.100 -0.024 0.000 0.767 104 P CB 0.940 32.667 31.700 0.046 0.000 0.801 105 S N 2.943 118.596 115.700 -0.079 0.000 2.697 105 S HA 0.763 5.240 4.470 0.011 0.000 0.289 105 S C -0.786 173.837 174.600 0.038 0.000 1.149 105 S CA -0.734 57.412 58.200 -0.089 0.000 0.850 105 S CB 1.636 64.658 63.200 -0.297 0.000 1.151 105 S HN 0.406 nan 8.310 nan 0.000 0.491 106 I N 0.992 121.601 120.570 0.065 0.000 2.680 106 I HA 0.412 4.588 4.170 0.011 0.000 0.291 106 I C -1.599 174.575 176.117 0.095 0.000 1.244 106 I CA -0.078 61.331 61.300 0.182 0.000 1.042 106 I CB 2.060 40.128 38.000 0.113 0.000 1.277 106 I HN 0.592 nan 8.210 nan 0.000 0.423 107 T N 7.711 122.336 114.554 0.119 0.000 2.758 107 T HA 0.525 4.881 4.350 0.011 0.000 0.285 107 T C -0.176 174.341 174.700 -0.304 0.000 0.981 107 T CA -0.368 61.668 62.100 -0.107 0.000 0.965 107 T CB 0.871 69.670 68.868 -0.115 0.000 0.927 107 T HN 0.220 nan 8.240 nan 0.000 0.448 108 I N 4.353 124.742 120.570 -0.303 0.000 2.315 108 I HA 0.399 4.575 4.170 0.011 0.000 0.291 108 I C -0.200 175.753 176.117 -0.274 0.000 1.006 108 I CA -0.547 60.608 61.300 -0.243 0.000 1.265 108 I CB 0.290 38.161 38.000 -0.215 0.000 1.387 108 I HN 0.481 nan 8.210 nan 0.000 0.475 109 F N 6.566 126.592 119.950 0.127 0.000 2.461 109 F HA 0.526 5.060 4.527 0.011 0.000 0.332 109 F C -1.882 174.037 175.800 0.198 0.000 1.073 109 F CA -2.445 55.627 58.000 0.120 0.000 1.017 109 F CB 0.186 39.229 39.000 0.071 0.000 1.301 109 F HN 0.243 nan 8.300 nan 0.000 0.492 110 P HA 0.070 nan 4.420 nan 0.000 0.265 110 P C -2.419 174.979 177.300 0.164 0.000 1.193 110 P CA -0.508 62.722 63.100 0.218 0.000 0.765 110 P CB 0.027 31.809 31.700 0.138 0.000 0.823 111 P HA 0.166 nan 4.420 nan 0.000 0.293 111 P C -0.544 176.689 177.300 -0.112 0.000 1.304 111 P CA -0.379 62.600 63.100 -0.203 0.000 0.767 111 P CB 0.880 32.140 31.700 -0.733 0.000 1.247 112 E N -0.111 120.020 120.200 -0.114 0.000 2.383 112 E HA 0.054 4.410 4.350 0.011 0.000 0.264 112 E C 0.763 177.291 176.600 -0.121 0.000 1.050 112 E CA -0.088 56.259 56.400 -0.088 0.000 0.896 112 E CB 0.857 30.502 29.700 -0.091 0.000 0.982 112 E HN 0.398 nan 8.360 nan 0.000 0.424 113 E N 1.830 121.973 120.200 -0.096 0.000 2.068 113 E HA -0.002 4.354 4.350 0.011 0.000 0.201 113 E C 0.425 176.959 176.600 -0.110 0.000 0.947 113 E CA 0.192 56.536 56.400 -0.094 0.000 0.909 113 E CB 0.150 29.813 29.700 -0.061 0.000 1.015 113 E HN 0.030 nan 8.360 nan 0.000 0.484 114 K N -0.129 120.212 120.400 -0.099 0.000 3.129 114 K HA 0.200 4.527 4.320 0.011 0.000 0.241 114 K C -0.010 176.493 176.600 -0.161 0.000 1.239 114 K CA 0.485 56.700 56.287 -0.121 0.000 1.239 114 K CB 0.344 32.797 32.500 -0.079 0.000 1.347 114 K HN 0.510 nan 8.250 nan 0.000 0.435 115 G N 0.572 109.254 108.800 -0.196 0.000 2.205 115 G HA2 -0.325 3.642 3.960 0.011 0.000 0.261 115 G HA3 -0.325 3.642 3.960 0.011 0.000 0.261 115 G C -0.229 174.597 174.900 -0.122 0.000 0.980 115 G CA 0.511 45.486 45.100 -0.208 0.000 0.632 115 G HN 0.517 nan 8.290 nan 0.000 0.533 116 E N 0.765 120.913 120.200 -0.086 0.000 2.191 116 E HA 0.664 5.020 4.350 0.011 0.000 0.278 116 E C -0.105 176.480 176.600 -0.026 0.000 0.972 116 E CA -1.057 55.317 56.400 -0.043 0.000 0.804 116 E CB 1.406 31.089 29.700 -0.029 0.000 1.110 116 E HN 0.293 nan 8.360 nan 0.000 0.394 117 K N 2.059 122.461 120.400 0.003 0.000 2.295 117 K HA 0.032 4.358 4.320 0.011 0.000 0.270 117 K C 0.806 177.425 176.600 0.031 0.000 1.011 117 K CA -0.386 55.917 56.287 0.027 0.000 0.953 117 K CB 0.791 33.327 32.500 0.059 0.000 0.956 117 K HN 0.519 nan 8.250 nan 0.000 0.477 118 Q N 0.423 120.243 119.800 0.034 0.000 2.226 118 Q HA 0.078 4.425 4.340 0.011 0.000 0.199 118 Q C 0.213 176.231 176.000 0.030 0.000 0.945 118 Q CA 0.765 56.587 55.803 0.031 0.000 0.861 118 Q CB 0.526 29.285 28.738 0.034 0.000 0.953 118 Q HN 0.348 nan 8.270 nan 0.000 0.490 119 V N 1.386 121.314 119.914 0.023 0.000 2.638 119 V HA 0.328 4.455 4.120 0.011 0.000 0.306 119 V C -0.769 175.353 176.094 0.046 0.000 1.052 119 V CA -0.837 61.449 62.300 -0.023 0.000 0.885 119 V CB 2.260 33.936 31.823 -0.245 0.000 0.999 119 V HN 0.118 nan 8.190 nan 0.000 0.424 120 E N 4.781 125.060 120.200 0.132 0.000 2.182 120 E HA 0.528 4.885 4.350 0.011 0.000 0.258 120 E C -1.299 175.512 176.600 0.351 0.000 0.879 120 E CA -0.562 55.977 56.400 0.232 0.000 0.754 120 E CB 1.321 31.198 29.700 0.295 0.000 1.162 120 E HN 0.673 nan 8.360 nan 0.000 0.419 121 I N 4.852 125.593 120.570 0.285 0.000 2.342 121 I HA 0.108 4.285 4.170 0.011 0.000 0.291 121 I C 0.213 176.601 176.117 0.452 0.000 1.010 121 I CA -0.573 60.923 61.300 0.326 0.000 1.308 121 I CB 0.617 38.710 38.000 0.156 0.000 1.400 121 I HN 0.730 nan 8.210 nan 0.000 0.488 122 W N 3.536 124.925 121.300 0.148 0.000 2.576 122 W HA 0.078 4.745 4.660 0.011 0.000 0.275 122 W C 1.058 177.659 176.519 0.136 0.000 1.241 122 W CA -0.263 57.187 57.345 0.174 0.000 1.328 122 W CB -0.436 29.081 29.460 0.095 0.000 1.092 122 W HN 0.378 nan 8.180 nan 0.000 0.586 123 N N 1.064 119.925 118.700 0.267 0.000 2.454 123 N HA -0.114 4.632 4.740 0.011 0.000 0.254 123 N C 1.127 176.714 175.510 0.129 0.000 1.228 123 N CA 0.463 53.584 53.050 0.119 0.000 0.900 123 N CB 0.593 39.101 38.487 0.035 0.000 1.089 123 N HN 0.218 nan 8.380 nan 0.000 0.449 124 H N 1.766 120.863 119.070 0.045 0.000 2.343 124 H HA 0.043 4.606 4.556 0.012 0.000 0.303 124 H C -0.199 175.111 175.328 -0.029 0.000 1.068 124 H CA 1.049 57.123 56.048 0.044 0.000 1.359 124 H CB 0.794 30.596 29.762 0.066 0.000 1.402 124 H HN 0.575 nan 8.280 nan 0.000 0.515 125 Q N 0.237 119.880 119.800 -0.262 0.000 2.372 125 Q HA 0.237 4.583 4.340 0.011 0.000 0.273 125 Q C 1.104 176.969 176.000 -0.224 0.000 1.078 125 Q CA -0.548 55.059 55.803 -0.325 0.000 0.806 125 Q CB 2.996 31.580 28.738 -0.257 0.000 1.332 125 Q HN 0.252 nan 8.270 nan 0.000 0.435 126 L N 1.082 122.168 121.223 -0.228 0.000 2.079 126 L HA -0.080 4.267 4.340 0.011 0.000 0.210 126 L C 0.594 177.341 176.870 -0.205 0.000 1.081 126 L CA 1.429 56.171 54.840 -0.163 0.000 0.752 126 L CB -0.145 41.827 42.059 -0.144 0.000 0.896 126 L HN 0.530 nan 8.230 nan 0.000 0.433 127 I N -0.602 119.763 120.570 -0.341 0.000 2.378 127 I HA 0.453 4.629 4.170 0.011 0.000 0.291 127 I C -0.285 175.305 176.117 -0.880 0.000 0.992 127 I CA -0.598 60.373 61.300 -0.549 0.000 1.154 127 I CB 1.806 39.452 38.000 -0.591 0.000 1.315 127 I HN -0.009 nan 8.210 nan 0.000 0.448 128 R N 4.498 124.537 120.500 -0.768 0.000 2.664 128 R HA 0.423 4.769 4.340 0.011 0.000 0.260 128 R C -2.050 174.006 176.300 -0.408 0.000 1.062 128 R CA -0.770 54.939 56.100 -0.652 0.000 0.902 128 R CB 1.054 31.211 30.300 -0.238 0.000 1.258 128 R HN 0.325 nan 8.270 nan 0.000 0.465 129 Y N 1.318 121.576 120.300 -0.070 0.000 2.301 129 Y HA 0.661 5.217 4.550 0.011 0.000 0.325 129 Y C 0.963 176.868 175.900 0.008 0.000 1.203 129 Y CA -0.241 57.875 58.100 0.027 0.000 1.255 129 Y CB 1.290 39.840 38.460 0.151 0.000 1.232 129 Y HN 0.737 nan 8.280 nan 0.000 0.501 130 A N 1.301 124.223 122.820 0.169 0.000 2.313 130 A HA 0.699 5.026 4.320 0.011 0.000 0.261 130 A C 0.441 177.876 177.584 -0.250 0.000 1.090 130 A CA 0.261 52.247 52.037 -0.084 0.000 0.807 130 A CB -0.129 18.860 19.000 -0.019 0.000 1.055 130 A HN 0.917 nan 8.150 nan 0.000 0.492 131 G N -0.953 107.525 108.800 -0.537 0.000 2.638 131 G HA2 0.616 4.583 3.960 0.011 0.000 0.302 131 G HA3 0.616 4.583 3.960 0.011 0.000 0.302 131 G C -1.362 173.138 174.900 -0.667 0.000 1.365 131 G CA -0.343 44.476 45.100 -0.469 0.000 0.987 131 G HN 0.578 nan 8.290 nan 0.000 0.495 132 Y N -0.276 120.011 120.300 -0.022 0.000 2.669 132 Y HA 0.770 5.327 4.550 0.011 0.000 0.335 132 Y C 0.321 176.202 175.900 -0.033 0.000 1.116 132 Y CA -0.977 57.112 58.100 -0.018 0.000 1.081 132 Y CB 2.342 40.791 38.460 -0.019 0.000 1.297 132 Y HN 0.608 nan 8.280 nan 0.000 0.484 137 E N -0.057 120.141 120.200 -0.003 0.000 2.383 137 E HA 0.621 4.977 4.350 0.011 0.000 0.275 137 E C -0.038 176.558 176.600 -0.007 0.000 0.918 137 E CA -0.613 55.782 56.400 -0.008 0.000 0.764 137 E CB 1.505 31.198 29.700 -0.013 0.000 1.252 137 E HN 0.505 nan 8.360 nan 0.000 0.449 138 R N 2.729 123.218 120.500 -0.018 0.000 2.484 138 R HA 0.343 4.690 4.340 0.011 0.000 0.293 138 R C -0.247 176.030 176.300 -0.038 0.000 1.023 138 R CA 0.672 56.752 56.100 -0.033 0.000 1.037 138 R CB -0.729 29.534 30.300 -0.062 0.000 0.951 138 R HN 0.424 nan 8.270 nan 0.000 0.418 139 I N 2.375 122.943 120.570 -0.005 0.000 2.533 139 I HA 0.636 4.812 4.170 0.011 0.000 0.290 139 I C 1.044 177.173 176.117 0.020 0.000 1.056 139 I CA -0.171 61.145 61.300 0.026 0.000 1.057 139 I CB 2.050 40.118 38.000 0.113 0.000 1.240 139 I HN 1.129 nan 8.210 nan 0.000 0.423 140 G N 5.282 114.012 108.800 -0.117 0.000 2.553 140 G HA2 -0.224 3.742 3.960 0.011 0.000 0.242 140 G HA3 -0.224 3.742 3.960 0.011 0.000 0.242 140 G C -0.662 173.940 174.900 -0.496 0.000 1.277 140 G CA -0.350 44.636 45.100 -0.190 0.000 0.910 140 G HN 0.689 nan 8.290 nan 0.000 0.576 141 D N 1.170 121.433 120.400 -0.230 0.000 2.359 141 D HA 0.534 5.181 4.640 0.011 0.000 0.230 141 D C -0.971 175.262 176.300 -0.112 0.000 1.118 141 D CA -1.952 51.952 54.000 -0.160 0.000 0.844 141 D CB 1.418 42.416 40.800 0.332 0.000 1.059 141 D HN -0.017 nan 8.370 nan 0.000 0.493 142 P HA -0.100 nan 4.420 nan 0.000 0.218 142 P C 0.923 178.205 177.300 -0.031 0.000 1.148 142 P CA 1.103 64.155 63.100 -0.081 0.000 0.822 142 P CB 0.256 31.912 31.700 -0.073 0.000 0.784 143 A N -0.959 121.870 122.820 0.014 0.000 2.125 143 A HA -0.109 4.218 4.320 0.011 0.000 0.219 143 A C 2.054 179.650 177.584 0.020 0.000 1.156 143 A CA 1.690 53.743 52.037 0.027 0.000 0.671 143 A CB -1.122 17.921 19.000 0.071 0.000 0.794 143 A HN 0.139 nan 8.150 nan 0.000 0.459 144 S N -1.221 114.484 115.700 0.007 0.000 2.556 144 S HA 0.100 4.576 4.470 0.011 0.000 0.216 144 S C 1.644 176.188 174.600 -0.092 0.000 0.970 144 S CA -0.186 57.995 58.200 -0.031 0.000 0.912 144 S CB -0.020 63.163 63.200 -0.028 0.000 0.790 144 S HN 0.599 nan 8.310 nan 0.000 0.504 145 R N 2.094 122.545 120.500 -0.081 0.000 2.115 145 R HA -0.159 4.188 4.340 0.011 0.000 0.239 145 R C 2.672 178.943 176.300 -0.048 0.000 1.133 145 R CA 2.084 58.133 56.100 -0.085 0.000 0.935 145 R CB -0.746 29.525 30.300 -0.048 0.000 0.853 145 R HN 0.546 nan 8.270 nan 0.000 0.433 146 S N 0.975 116.680 115.700 0.008 0.000 2.370 146 S HA -0.160 4.316 4.470 0.011 0.000 0.226 146 S C 1.988 176.574 174.600 -0.024 0.000 1.033 146 S CA 1.248 59.489 58.200 0.068 0.000 1.011 146 S CB -0.400 62.908 63.200 0.180 0.000 0.852 146 S HN 0.246 nan 8.310 nan 0.000 0.457 147 L N 2.237 123.339 121.223 -0.201 0.000 2.093 147 L HA 0.043 4.390 4.340 0.011 0.000 0.208 147 L C 2.388 179.085 176.870 -0.289 0.000 1.085 147 L CA 2.016 56.531 54.840 -0.542 0.000 0.755 147 L CB -1.466 40.245 42.059 -0.581 0.000 0.904 147 L HN 0.337 nan 8.230 nan 0.000 0.435 148 T N -0.124 114.313 114.554 -0.195 0.000 2.746 148 T HA -0.141 4.216 4.350 0.011 0.000 0.267 148 T C 1.926 176.627 174.700 0.002 0.000 1.039 148 T CA 1.333 63.357 62.100 -0.126 0.000 1.142 148 T CB -0.512 68.238 68.868 -0.197 0.000 0.866 148 T HN 0.507 nan 8.240 nan 0.000 0.444 149 A N 1.434 124.254 122.820 -0.001 0.000 1.902 149 A HA 0.151 4.478 4.320 0.011 0.000 0.217 149 A C 2.633 180.250 177.584 0.055 0.000 1.181 149 A CA 1.827 53.895 52.037 0.051 0.000 0.623 149 A CB -1.063 17.966 19.000 0.049 0.000 0.818 149 A HN 0.509 nan 8.150 nan 0.000 0.443 150 A N -1.064 121.775 122.820 0.032 0.000 1.898 150 A HA -0.151 4.176 4.320 0.011 0.000 0.216 150 A C 2.309 179.917 177.584 0.039 0.000 1.181 150 A CA 1.617 53.713 52.037 0.098 0.000 0.620 150 A CB -1.260 17.842 19.000 0.171 0.000 0.819 150 A HN 0.586 nan 8.150 nan 0.000 0.442 151 C N -0.525 118.738 119.300 -0.062 0.000 2.429 151 C HA -0.095 4.371 4.460 0.011 0.000 0.277 151 C C 2.589 177.563 174.990 -0.026 0.000 1.262 151 C CA 1.212 60.126 59.018 -0.174 0.000 1.733 151 C CB -1.284 26.209 27.740 -0.412 0.000 2.010 151 C HN 0.661 nan 8.230 nan 0.000 0.483 152 E N -0.137 120.137 120.200 0.123 0.000 2.265 152 E HA -0.231 4.126 4.350 0.011 0.000 0.196 152 E C 1.894 178.528 176.600 0.057 0.000 0.996 152 E CA 0.747 57.218 56.400 0.119 0.000 0.832 152 E CB -0.173 29.606 29.700 0.132 0.000 0.756 152 E HN 0.544 nan 8.360 nan 0.000 0.491 153 Q N 0.060 119.893 119.800 0.055 0.000 2.444 153 Q HA 0.011 4.357 4.340 0.011 0.000 0.206 153 Q C 0.790 176.823 176.000 0.055 0.000 0.948 153 Q CA 0.386 56.223 55.803 0.057 0.000 0.946 153 Q CB 0.380 29.163 28.738 0.075 0.000 1.027 153 Q HN 0.100 nan 8.270 nan 0.000 0.513 154 L N -1.856 119.396 121.223 0.047 0.000 2.906 154 L HA 0.428 4.774 4.340 0.011 0.000 0.255 154 L C 1.019 178.034 176.870 0.243 0.000 1.166 154 L CA 0.825 55.725 54.840 0.100 0.000 0.977 154 L CB 1.029 43.126 42.059 0.063 0.000 1.313 154 L HN 0.243 nan 8.230 nan 0.000 0.549 155 G N -1.737 107.157 108.800 0.157 0.000 2.218 155 G HA2 -0.310 3.657 3.960 0.011 0.000 0.216 155 G HA3 -0.310 3.657 3.960 0.011 0.000 0.216 155 G C 0.033 175.030 174.900 0.162 0.000 0.994 155 G CA -0.066 45.171 45.100 0.228 0.000 0.637 155 G HN 0.195 nan 8.290 nan 0.000 0.505 156 W N 1.769 122.834 121.300 -0.391 0.000 2.251 156 W HA 0.789 5.456 4.660 0.011 0.000 0.329 156 W C 0.306 176.635 176.519 -0.316 0.000 1.234 156 W CA -0.635 56.271 57.345 -0.731 0.000 1.228 156 W CB 0.807 29.437 29.460 -1.384 0.000 1.135 156 W HN 0.264 nan 8.180 nan 0.000 0.576 157 R N 3.711 123.466 120.500 -1.241 0.000 2.533 157 R HA 0.576 4.923 4.340 0.011 0.000 0.288 157 R C -0.438 174.948 176.300 -1.524 0.000 1.039 157 R CA -0.515 54.957 56.100 -1.046 0.000 0.909 157 R CB 1.265 31.268 30.300 -0.495 0.000 1.195 157 R HN 0.650 nan 8.270 nan 0.000 0.438 158 G N 1.419 109.455 108.800 -1.274 0.000 2.412 158 G HA2 0.236 4.202 3.960 0.011 0.000 0.318 158 G HA3 0.236 4.202 3.960 0.011 0.000 0.318 158 G C -0.351 174.321 174.900 -0.380 0.000 1.146 158 G CA -0.586 44.076 45.100 -0.730 0.000 0.882 158 G HN 0.779 nan 8.290 nan 0.000 0.501 159 E N -0.071 120.013 120.200 -0.193 0.000 2.516 159 E HA 0.002 4.358 4.350 0.011 0.000 0.199 159 E C 0.683 177.162 176.600 -0.202 0.000 1.069 159 E CA -0.037 56.267 56.400 -0.161 0.000 0.876 159 E CB -0.040 29.623 29.700 -0.062 0.000 0.843 159 E HN 0.528 nan 8.360 nan 0.000 0.530 160 R N 0.683 121.002 120.500 -0.302 0.000 3.423 160 R HA -0.150 4.197 4.340 0.011 0.000 0.271 160 R C -0.039 176.166 176.300 -0.159 0.000 1.093 160 R CA 0.836 56.651 56.100 -0.475 0.000 0.730 160 R CB -2.598 27.324 30.300 -0.630 0.000 1.190 160 R HN 0.318 nan 8.270 nan 0.000 0.437 161 T N -4.261 110.286 114.554 -0.011 0.000 2.897 161 T HA 0.256 4.612 4.350 0.011 0.000 0.278 161 T C 0.898 175.596 174.700 -0.003 0.000 0.981 161 T CA -0.823 61.282 62.100 0.008 0.000 0.973 161 T CB 1.329 70.233 68.868 0.059 0.000 1.092 161 T HN -0.024 nan 8.240 nan 0.000 0.543 162 D N -0.452 119.855 120.400 -0.155 0.000 2.348 162 D HA 0.082 4.729 4.640 0.011 0.000 0.216 162 D C -0.232 175.615 176.300 -0.756 0.000 0.970 162 D CA 0.930 54.665 54.000 -0.442 0.000 0.889 162 D CB -0.100 40.303 40.800 -0.661 0.000 0.912 162 D HN 0.544 nan 8.370 nan 0.000 0.524 163 F N 1.066 120.963 119.950 -0.090 0.000 2.564 163 F HA 0.235 4.769 4.527 0.011 0.000 0.329 163 F C -0.211 175.522 175.800 -0.112 0.000 1.458 163 F CA -1.047 56.654 58.000 -0.498 0.000 1.117 163 F CB 0.553 39.105 39.000 -0.746 0.000 1.383 163 F HN -0.415 nan 8.300 nan 0.000 0.571 164 D N 1.911 122.460 120.400 0.248 0.000 2.264 164 D HA 0.300 4.947 4.640 0.011 0.000 0.250 164 D C 0.192 176.753 176.300 0.435 0.000 1.113 164 D CA -0.057 54.156 54.000 0.355 0.000 0.871 164 D CB 1.909 42.970 40.800 0.434 0.000 1.167 164 D HN 0.252 nan 8.370 nan 0.000 0.447 165 L N 2.772 124.215 121.223 0.367 0.000 2.361 165 L HA 0.170 4.516 4.340 0.011 0.000 0.278 165 L C 0.685 177.618 176.870 0.105 0.000 1.113 165 L CA -0.418 54.552 54.840 0.217 0.000 0.849 165 L CB 0.367 42.513 42.059 0.145 0.000 1.155 165 L HN 0.194 nan 8.230 nan 0.000 0.452 166 L N 6.236 127.402 121.223 -0.095 0.000 2.461 166 L HA 0.243 4.590 4.340 0.011 0.000 0.272 166 L C -1.730 174.926 176.870 -0.357 0.000 1.197 166 L CA -1.408 53.191 54.840 -0.402 0.000 0.836 166 L CB 0.684 42.519 42.059 -0.374 0.000 1.105 166 L HN 0.427 nan 8.230 nan 0.000 0.477 167 P HA 0.196 nan 4.420 nan 0.000 0.278 167 P C -0.970 176.274 177.300 -0.094 0.000 1.266 167 P CA -0.651 62.313 63.100 -0.226 0.000 0.807 167 P CB 0.976 32.488 31.700 -0.313 0.000 1.094 168 L N 1.644 122.948 121.223 0.136 0.000 2.410 168 L HA 0.339 4.686 4.340 0.011 0.000 0.273 168 L C 0.842 177.822 176.870 0.183 0.000 1.152 168 L CA -0.046 54.918 54.840 0.207 0.000 0.855 168 L CB 0.011 42.291 42.059 0.367 0.000 1.129 168 L HN 0.352 nan 8.230 nan 0.000 0.463 169 I N 5.032 125.679 120.570 0.129 0.000 2.500 169 I HA 0.484 4.660 4.170 0.011 0.000 0.286 169 I C -1.284 174.839 176.117 0.011 0.000 1.063 169 I CA -0.442 60.821 61.300 -0.062 0.000 1.062 169 I CB 1.096 38.991 38.000 -0.176 0.000 1.223 169 I HN 0.539 nan 8.210 nan 0.000 0.435 170 F N 5.419 125.254 119.950 -0.192 0.000 2.645 170 F HA 0.672 5.207 4.527 0.012 0.000 0.310 170 F C -1.293 174.368 175.800 -0.232 0.000 1.102 170 F CA -1.022 56.883 58.000 -0.159 0.000 0.952 170 F CB 1.205 40.162 39.000 -0.072 0.000 1.326 170 F HN 0.412 nan 8.300 nan 0.000 0.456 171 R N 2.810 123.348 120.500 0.063 0.000 2.599 171 R HA 0.623 4.970 4.340 0.011 0.000 0.295 171 R C -1.167 175.215 176.300 0.136 0.000 0.963 171 R CA -0.882 55.223 56.100 0.009 0.000 0.883 171 R CB 1.520 31.863 30.300 0.071 0.000 1.171 171 R HN 0.784 nan 8.270 nan 0.000 0.450 172 M N 2.738 122.388 119.600 0.083 0.000 2.444 172 M HA 0.361 4.847 4.480 0.011 0.000 0.319 172 M C 0.351 176.684 176.300 0.054 0.000 1.183 172 M CA -0.636 54.714 55.300 0.083 0.000 1.032 172 M CB 0.996 33.639 32.600 0.071 0.000 1.569 172 M HN 0.550 nan 8.290 nan 0.000 0.468 173 R N 0.095 120.622 120.500 0.045 0.000 2.570 173 R HA 0.270 4.616 4.340 0.011 0.000 0.277 173 R C 0.863 177.178 176.300 0.025 0.000 1.039 173 R CA 1.531 57.653 56.100 0.035 0.000 1.065 173 R CB 0.087 30.402 30.300 0.026 0.000 0.964 173 R HN 0.969 nan 8.270 nan 0.000 0.428 174 G N 3.021 111.835 108.800 0.023 0.000 2.234 174 G HA2 -0.207 3.760 3.960 0.011 0.000 0.235 174 G HA3 -0.207 3.760 3.960 0.011 0.000 0.235 174 G C -0.503 174.404 174.900 0.011 0.000 0.997 174 G CA 0.191 45.300 45.100 0.014 0.000 0.623 174 G HN 0.653 nan 8.290 nan 0.000 0.514 175 D N 0.346 120.753 120.400 0.012 0.000 2.175 175 D HA 0.494 5.141 4.640 0.011 0.000 0.248 175 D C 1.182 177.491 176.300 0.015 0.000 1.047 175 D CA -0.416 53.584 54.000 -0.001 0.000 0.883 175 D CB 1.406 42.191 40.800 -0.025 0.000 1.180 175 D HN 0.384 nan 8.370 nan 0.000 0.438 176 E N 0.574 120.780 120.200 0.010 0.000 2.076 176 E HA -0.057 4.300 4.350 0.011 0.000 0.190 176 E C 0.116 176.740 176.600 0.040 0.000 0.979 176 E CA 0.708 57.127 56.400 0.032 0.000 0.807 176 E CB 0.379 30.095 29.700 0.026 0.000 0.761 176 E HN 0.437 nan 8.360 nan 0.000 0.454 177 Q N 0.844 120.637 119.800 -0.012 0.000 2.348 177 Q HA 0.322 4.669 4.340 0.011 0.000 0.271 177 Q C -2.423 173.466 176.000 -0.186 0.000 1.067 177 Q CA -2.214 53.551 55.803 -0.062 0.000 0.839 177 Q CB 1.957 30.661 28.738 -0.057 0.000 1.354 177 Q HN 0.023 nan 8.270 nan 0.000 0.447 178 P HA 0.099 nan 4.420 nan 0.000 0.276 178 P C -0.666 176.343 177.300 -0.484 0.000 1.252 178 P CA -0.288 62.473 63.100 -0.566 0.000 0.802 178 P CB 0.867 31.856 31.700 -1.185 0.000 1.035 179 V N -1.685 117.875 119.914 -0.590 0.000 2.975 179 V HA 0.777 4.903 4.120 0.011 0.000 0.318 179 V C -0.455 175.259 176.094 -0.635 0.000 1.077 179 V CA -0.842 61.081 62.300 -0.627 0.000 1.000 179 V CB 1.818 33.213 31.823 -0.713 0.000 1.066 179 V HN 0.822 nan 8.190 nan 0.000 0.452 180 W N 1.286 122.136 121.300 -0.749 0.000 3.033 180 W HA 0.788 5.455 4.660 0.010 0.000 0.336 180 W C -2.835 173.293 176.519 -0.653 0.000 1.173 180 W CA -1.191 55.811 57.345 -0.572 0.000 1.185 180 W CB 1.302 30.543 29.460 -0.366 0.000 1.425 180 W HN 0.625 nan 8.180 nan 0.000 0.536 181 Y N 1.191 121.633 120.300 0.238 0.000 2.386 181 Y HA 0.221 4.780 4.550 0.015 0.000 0.334 181 Y C 0.074 176.213 175.900 0.398 0.000 1.002 181 Y CA -0.992 57.241 58.100 0.222 0.000 1.068 181 Y CB 2.082 40.628 38.460 0.142 0.000 1.203 181 Y HN 0.464 nan 8.280 nan 0.000 0.443 182 E N 2.576 123.132 120.200 0.593 0.000 2.392 182 E HA 0.245 4.602 4.350 0.011 0.000 0.264 182 E C -1.082 175.734 176.600 0.359 0.000 1.024 182 E CA -0.010 56.673 56.400 0.472 0.000 0.903 182 E CB 0.557 30.542 29.700 0.476 0.000 0.963 182 E HN 0.600 nan 8.360 nan 0.000 0.432 183 L N 6.539 127.902 121.223 0.234 0.000 2.367 183 L HA 0.283 4.629 4.340 0.011 0.000 0.275 183 L C -1.857 175.009 176.870 -0.007 0.000 1.129 183 L CA -1.895 53.002 54.840 0.095 0.000 0.839 183 L CB 0.664 42.748 42.059 0.041 0.000 1.133 183 L HN 0.542 nan 8.230 nan 0.000 0.453 184 P HA 0.149 nan 4.420 nan 0.000 0.276 184 P C 0.084 177.322 177.300 -0.105 0.000 1.253 184 P CA -0.456 62.552 63.100 -0.153 0.000 0.766 184 P CB 0.671 32.185 31.700 -0.310 0.000 0.845 185 R N 1.829 122.308 120.500 -0.035 0.000 2.127 185 R HA -0.105 4.242 4.340 0.011 0.000 0.238 185 R C 1.851 178.130 176.300 -0.035 0.000 1.134 185 R CA 1.792 57.882 56.100 -0.016 0.000 0.975 185 R CB -1.263 29.045 30.300 0.014 0.000 0.865 185 R HN 0.586 nan 8.270 nan 0.000 0.447 186 S N 0.286 115.957 115.700 -0.049 0.000 2.469 186 S HA -0.078 4.399 4.470 0.011 0.000 0.238 186 S C 1.799 176.361 174.600 -0.063 0.000 0.998 186 S CA 0.679 58.851 58.200 -0.048 0.000 0.957 186 S CB -0.095 63.078 63.200 -0.045 0.000 0.764 186 S HN 0.106 nan 8.310 nan 0.000 0.514 187 L N 1.101 122.267 121.223 -0.096 0.000 2.477 187 L HA 0.418 4.764 4.340 0.011 0.000 0.220 187 L C 0.023 176.852 176.870 -0.068 0.000 1.106 187 L CA 0.452 55.229 54.840 -0.105 0.000 0.851 187 L CB 0.348 42.286 42.059 -0.201 0.000 0.994 187 L HN 0.194 nan 8.230 nan 0.000 0.462 188 V N 0.923 120.804 119.914 -0.054 0.000 2.347 188 V HA 0.303 4.429 4.120 0.011 0.000 0.280 188 V C 0.233 176.322 176.094 -0.008 0.000 1.021 188 V CA -0.720 61.562 62.300 -0.030 0.000 0.847 188 V CB 1.627 33.428 31.823 -0.036 0.000 0.990 188 V HN -0.049 nan 8.190 nan 0.000 0.444 189 I N 4.719 125.292 120.570 0.005 0.000 2.395 189 I HA 0.388 4.564 4.170 0.011 0.000 0.289 189 I C 0.304 176.428 176.117 0.011 0.000 1.023 189 I CA -0.051 61.245 61.300 -0.005 0.000 1.350 189 I CB 1.041 39.030 38.000 -0.018 0.000 1.409 189 I HN 0.656 nan 8.210 nan 0.000 0.507 190 E N 5.060 125.249 120.200 -0.019 0.000 2.288 190 E HA 0.533 4.890 4.350 0.011 0.000 0.268 190 E C -1.438 175.098 176.600 -0.108 0.000 0.885 190 E CA -0.815 55.578 56.400 -0.012 0.000 0.767 190 E CB 3.120 32.838 29.700 0.031 0.000 1.220 190 E HN 0.214 nan 8.360 nan 0.000 0.427 191 V N 3.573 123.391 119.914 -0.159 0.000 2.378 191 V HA 0.318 4.445 4.120 0.011 0.000 0.288 191 V C -2.249 173.782 176.094 -0.104 0.000 1.016 191 V CA -1.927 60.232 62.300 -0.234 0.000 0.840 191 V CB 1.311 32.769 31.823 -0.608 0.000 0.994 191 V HN 0.548 nan 8.190 nan 0.000 0.431 192 P HA 0.274 nan 4.420 nan 0.000 0.276 192 P C -0.749 176.565 177.300 0.023 0.000 1.235 192 P CA -0.221 62.854 63.100 -0.041 0.000 0.772 192 P CB 1.141 32.820 31.700 -0.034 0.000 0.871 193 I N 3.914 124.535 120.570 0.085 0.000 2.352 193 I HA 0.237 4.414 4.170 0.011 0.000 0.290 193 I C 1.197 177.458 176.117 0.241 0.000 1.036 193 I CA 0.204 61.604 61.300 0.167 0.000 1.336 193 I CB 0.087 38.225 38.000 0.231 0.000 1.407 193 I HN 0.416 nan 8.210 nan 0.000 0.497 194 T N 2.801 117.474 114.554 0.199 0.000 2.901 194 T HA 0.450 4.806 4.350 0.011 0.000 0.293 194 T C -0.599 174.177 174.700 0.126 0.000 1.084 194 T CA -0.753 61.493 62.100 0.243 0.000 1.008 194 T CB 2.657 71.668 68.868 0.239 0.000 1.170 194 T HN 0.547 nan 8.240 nan 0.000 0.509 195 H N 1.503 120.527 119.070 -0.078 0.000 2.472 195 H HA 0.382 4.944 4.556 0.011 0.000 0.338 195 H C -1.797 173.307 175.328 -0.374 0.000 1.133 195 H CA -2.297 53.548 56.048 -0.338 0.000 1.216 195 H CB 2.488 31.972 29.762 -0.464 0.000 1.497 195 H HN 0.417 nan 8.280 nan 0.000 0.500 196 P HA -0.082 nan 4.420 nan 0.000 0.219 196 P C 0.180 177.328 177.300 -0.254 0.000 1.150 196 P CA 1.089 63.615 63.100 -0.957 0.000 0.814 196 P CB 0.842 31.828 31.700 -1.191 0.000 0.787 197 D N -0.765 119.684 120.400 0.082 0.000 2.455 197 D HA 0.176 4.823 4.640 0.011 0.000 0.228 197 D C 0.849 177.185 176.300 0.060 0.000 1.070 197 D CA 0.230 54.277 54.000 0.079 0.000 0.881 197 D CB 0.432 41.278 40.800 0.076 0.000 1.087 197 D HN 0.236 nan 8.370 nan 0.000 0.498 198 I N 1.715 122.324 120.570 0.064 0.000 2.306 198 I HA 0.135 4.312 4.170 0.011 0.000 0.288 198 I C 1.464 177.643 176.117 0.103 0.000 1.036 198 I CA -0.192 61.093 61.300 -0.025 0.000 1.221 198 I CB 1.862 39.731 38.000 -0.220 0.000 1.385 198 I HN -0.180 nan 8.210 nan 0.000 0.472 199 E N 4.906 125.155 120.200 0.083 0.000 2.150 199 E HA -0.188 4.169 4.350 0.011 0.000 0.193 199 E C 2.085 178.757 176.600 0.120 0.000 0.985 199 E CA 1.208 57.668 56.400 0.101 0.000 0.814 199 E CB 0.260 29.998 29.700 0.065 0.000 0.752 199 E HN 0.843 nan 8.360 nan 0.000 0.466 200 A N 0.019 122.896 122.820 0.096 0.000 2.172 200 A HA -0.117 4.209 4.320 0.011 0.000 0.216 200 A C 1.716 179.355 177.584 0.091 0.000 1.154 200 A CA 0.367 52.446 52.037 0.071 0.000 0.701 200 A CB -0.736 18.280 19.000 0.027 0.000 0.789 200 A HN 0.430 nan 8.150 nan 0.000 0.465 201 F N 1.680 121.648 119.950 0.030 0.000 2.202 201 F HA -0.232 4.301 4.527 0.011 0.000 0.301 201 F C 2.673 178.515 175.800 0.069 0.000 1.082 201 F CA 1.894 59.928 58.000 0.056 0.000 1.313 201 F CB 0.021 39.085 39.000 0.108 0.000 1.024 201 F HN 0.366 nan 8.300 nan 0.000 0.495 202 S N -1.160 114.685 115.700 0.243 0.000 2.474 202 S HA -0.163 4.314 4.470 0.011 0.000 0.235 202 S C 1.499 176.145 174.600 0.077 0.000 0.997 202 S CA 1.115 59.413 58.200 0.163 0.000 0.949 202 S CB -0.484 62.798 63.200 0.137 0.000 0.766 202 S HN 0.343 nan 8.310 nan 0.000 0.517 203 D N 1.895 122.316 120.400 0.035 0.000 2.264 203 D HA 0.052 4.698 4.640 0.011 0.000 0.208 203 D C 1.664 177.957 176.300 -0.012 0.000 0.966 203 D CA 0.574 54.578 54.000 0.006 0.000 0.864 203 D CB -0.266 40.527 40.800 -0.012 0.000 0.933 203 D HN 0.421 nan 8.370 nan 0.000 0.499 204 L N 0.282 121.474 121.223 -0.051 0.000 2.376 204 L HA -0.027 4.320 4.340 0.011 0.000 0.219 204 L C 0.376 177.274 176.870 0.047 0.000 1.133 204 L CA 0.442 55.252 54.840 -0.050 0.000 0.816 204 L CB -0.381 41.572 42.059 -0.177 0.000 0.933 204 L HN 0.015 nan 8.230 nan 0.000 0.449 205 E N 0.606 120.843 120.200 0.062 0.000 2.360 205 E HA -0.220 4.137 4.350 0.011 0.000 0.238 205 E C -0.293 176.369 176.600 0.102 0.000 1.186 205 E CA 0.063 56.514 56.400 0.084 0.000 0.719 205 E CB -1.641 28.119 29.700 0.099 0.000 1.236 205 E HN 0.453 nan 8.360 nan 0.000 0.386 206 L N 0.634 121.914 121.223 0.095 0.000 2.399 206 L HA 0.510 4.857 4.340 0.011 0.000 0.266 206 L C 0.606 177.419 176.870 -0.096 0.000 1.114 206 L CA 0.013 54.900 54.840 0.079 0.000 0.804 206 L CB 0.949 43.104 42.059 0.159 0.000 1.146 206 L HN 0.143 nan 8.230 nan 0.000 0.451 207 K N 0.909 121.119 120.400 -0.317 0.000 2.579 207 K HA 0.478 4.805 4.320 0.011 0.000 0.284 207 K C -2.003 174.585 176.600 -0.020 0.000 0.990 207 K CA -1.053 55.087 56.287 -0.244 0.000 0.880 207 K CB 2.180 34.428 32.500 -0.420 0.000 1.488 207 K HN 0.594 nan 8.250 nan 0.000 0.425 208 W N 1.960 123.217 121.300 -0.071 0.000 3.075 208 W HA 0.381 5.047 4.660 0.011 0.000 0.334 208 W C -1.308 175.291 176.519 0.133 0.000 1.243 208 W CA -0.893 56.508 57.345 0.093 0.000 1.170 208 W CB 1.720 31.144 29.460 -0.060 0.000 1.452 208 W HN 0.709 nan 8.180 nan 0.000 0.572 209 Y N 0.354 120.538 120.300 -0.193 0.000 2.307 209 Y HA 0.559 5.116 4.550 0.010 0.000 0.324 209 Y C 1.005 177.055 175.900 0.250 0.000 1.238 209 Y CA 0.051 58.105 58.100 -0.078 0.000 1.280 209 Y CB 0.357 38.622 38.460 -0.325 0.000 1.248 209 Y HN 0.450 nan 8.280 nan 0.000 0.508 210 G N 1.150 110.129 108.800 0.299 0.000 2.403 210 G HA2 0.073 4.039 3.960 0.011 0.000 0.216 210 G HA3 0.073 4.039 3.960 0.011 0.000 0.216 210 G C -0.212 174.996 174.900 0.512 0.000 1.154 210 G CA 0.658 45.963 45.100 0.342 0.000 0.784 210 G HN 0.482 nan 8.290 nan 0.000 0.538 211 V N 2.138 122.321 119.914 0.448 0.000 2.407 211 V HA 0.368 4.495 4.120 0.011 0.000 0.291 211 V C -2.399 173.846 176.094 0.252 0.000 1.018 211 V CA -2.027 60.449 62.300 0.294 0.000 0.842 211 V CB 2.321 34.242 31.823 0.164 0.000 0.996 211 V HN 0.062 nan 8.190 nan 0.000 0.426 212 P HA 0.464 nan 4.420 nan 0.000 0.287 212 P C -0.757 176.432 177.300 -0.185 0.000 1.307 212 P CA -0.046 62.984 63.100 -0.117 0.000 0.777 212 P CB 0.985 32.290 31.700 -0.658 0.000 0.883 213 I N 5.113 125.559 120.570 -0.207 0.000 2.537 213 I HA 0.302 4.478 4.170 0.011 0.000 0.276 213 I C 0.676 176.496 176.117 -0.495 0.000 1.063 213 I CA -0.855 60.244 61.300 -0.335 0.000 1.144 213 I CB 0.957 38.791 38.000 -0.277 0.000 1.252 213 I HN 0.145 nan 8.210 nan 0.000 0.480 214 I N 4.644 124.773 120.570 -0.735 0.000 2.662 214 I HA -0.064 4.113 4.170 0.011 0.000 0.285 214 I C 1.222 176.891 176.117 -0.747 0.000 1.161 214 I CA 0.714 61.500 61.300 -0.856 0.000 1.415 214 I CB 0.645 37.995 38.000 -1.084 0.000 1.385 214 I HN 0.675 nan 8.210 nan 0.000 0.552 215 S N 1.796 117.231 115.700 -0.441 0.000 2.701 215 S HA 0.072 4.548 4.470 0.011 0.000 0.242 215 S C 0.535 175.106 174.600 -0.049 0.000 1.025 215 S CA -0.328 57.739 58.200 -0.221 0.000 1.016 215 S CB -0.000 63.108 63.200 -0.153 0.000 0.977 215 S HN 0.772 nan 8.310 nan 0.000 0.546 216 D N 0.755 121.139 120.400 -0.027 0.000 2.440 216 D HA 0.282 4.929 4.640 0.011 0.000 0.216 216 D C 0.193 176.597 176.300 0.174 0.000 1.150 216 D CA -0.309 53.757 54.000 0.111 0.000 0.832 216 D CB -0.153 40.749 40.800 0.170 0.000 0.992 216 D HN 0.335 nan 8.370 nan 0.000 0.502 217 M N 0.482 120.193 119.600 0.184 0.000 2.367 217 M HA 0.259 4.746 4.480 0.011 0.000 0.339 217 M C 0.093 176.595 176.300 0.336 0.000 1.177 217 M CA -0.756 54.725 55.300 0.301 0.000 1.068 217 M CB 2.475 35.301 32.600 0.378 0.000 1.602 217 M HN -0.230 nan 8.290 nan 0.000 0.457 218 K N 2.579 123.181 120.400 0.336 0.000 2.227 218 K HA 0.380 4.707 4.320 0.011 0.000 0.280 218 K C -1.463 175.319 176.600 0.302 0.000 1.041 218 K CA -0.650 55.823 56.287 0.310 0.000 0.905 218 K CB 0.904 33.567 32.500 0.273 0.000 1.068 218 K HN 0.519 nan 8.250 nan 0.000 0.470 219 L N 4.231 125.601 121.223 0.244 0.000 2.257 219 L HA 0.291 4.638 4.340 0.011 0.000 0.290 219 L C -0.746 176.157 176.870 0.054 0.000 1.044 219 L CA 0.269 55.118 54.840 0.015 0.000 0.810 219 L CB 1.051 43.118 42.059 0.013 0.000 1.193 219 L HN 0.712 nan 8.230 nan 0.000 0.425 220 E N 4.184 124.359 120.200 -0.042 0.000 2.113 220 E HA 0.521 4.877 4.350 0.011 0.000 0.273 220 E C -1.685 174.844 176.600 -0.118 0.000 0.924 220 E CA -0.539 55.802 56.400 -0.098 0.000 0.764 220 E CB 1.289 30.904 29.700 -0.143 0.000 1.104 220 E HN 0.520 nan 8.360 nan 0.000 0.406 221 V N 3.885 123.744 119.914 -0.091 0.000 2.447 221 V HA 0.388 4.515 4.120 0.011 0.000 0.292 221 V C 0.585 176.534 176.094 -0.242 0.000 1.021 221 V CA -0.117 62.003 62.300 -0.301 0.000 0.850 221 V CB 1.475 33.035 31.823 -0.437 0.000 1.005 221 V HN 0.973 nan 8.190 nan 0.000 0.426 222 G N 3.723 112.350 108.800 -0.288 0.000 2.356 222 G HA2 0.063 4.030 3.960 0.011 0.000 0.296 222 G HA3 0.063 4.030 3.960 0.011 0.000 0.296 222 G C 1.234 176.272 174.900 0.230 0.000 1.022 222 G CA 0.931 46.076 45.100 0.075 0.000 0.961 222 G HN 2.316 nan 8.290 nan 0.000 0.510 223 G N -1.735 107.140 108.800 0.124 0.000 2.205 223 G HA2 -0.245 3.721 3.960 0.011 0.000 0.261 223 G HA3 -0.245 3.721 3.960 0.011 0.000 0.261 223 G C 0.386 175.403 174.900 0.195 0.000 0.980 223 G CA 0.448 45.659 45.100 0.184 0.000 0.632 223 G HN 1.188 nan 8.290 nan 0.000 0.533 224 I N 1.935 122.543 120.570 0.063 0.000 2.342 224 I HA 0.359 4.536 4.170 0.011 0.000 0.291 224 I C 0.007 176.082 176.117 -0.071 0.000 1.010 224 I CA -0.971 60.284 61.300 -0.075 0.000 1.308 224 I CB 0.697 38.512 38.000 -0.308 0.000 1.400 224 I HN 0.044 nan 8.210 nan 0.000 0.488 225 H N 6.523 125.450 119.070 -0.239 0.000 2.690 225 H HA 0.286 4.849 4.556 0.011 0.000 0.289 225 H C -0.896 174.332 175.328 -0.166 0.000 1.089 225 H CA -0.301 55.672 56.048 -0.125 0.000 1.299 225 H CB 0.037 29.752 29.762 -0.078 0.000 1.405 225 H HN 0.287 nan 8.280 nan 0.000 0.463 226 Y N 3.283 123.641 120.300 0.097 0.000 2.714 226 Y HA 0.036 4.593 4.550 0.012 0.000 0.333 226 Y C 1.617 177.608 175.900 0.152 0.000 1.220 226 Y CA -0.674 57.495 58.100 0.116 0.000 1.513 226 Y CB 0.045 38.559 38.460 0.090 0.000 1.435 226 Y HN 0.694 nan 8.280 nan 0.000 0.489 227 N N 1.263 120.113 118.700 0.250 0.000 2.364 227 N HA -0.114 4.633 4.740 0.011 0.000 0.183 227 N C 0.351 176.007 175.510 0.244 0.000 1.022 227 N CA 0.774 53.959 53.050 0.225 0.000 0.883 227 N CB 0.312 38.896 38.487 0.162 0.000 0.965 227 N HN 0.413 nan 8.380 nan 0.000 0.438 228 A N 0.179 123.171 122.820 0.287 0.000 2.399 228 A HA 0.721 5.048 4.320 0.011 0.000 0.327 228 A C -0.380 177.471 177.584 0.445 0.000 1.367 228 A CA -0.453 51.781 52.037 0.329 0.000 0.842 228 A CB 0.673 19.824 19.000 0.252 0.000 1.142 228 A HN 0.401 nan 8.150 nan 0.000 0.495 229 A N 3.859 126.879 122.820 0.333 0.000 3.124 229 A HA 0.643 4.970 4.320 0.011 0.000 0.295 229 A C -3.193 174.515 177.584 0.205 0.000 1.199 229 A CA -0.993 51.187 52.037 0.239 0.000 0.845 229 A CB 0.327 19.460 19.000 0.221 0.000 1.381 229 A HN 0.449 nan 8.150 nan 0.000 0.537 230 P HA 0.421 nan 4.420 nan 0.000 0.265 230 P C -0.553 176.686 177.300 -0.101 0.000 1.193 230 P CA 0.450 63.452 63.100 -0.163 0.000 0.765 230 P CB 0.046 31.566 31.700 -0.301 0.000 0.823 231 F N 0.416 120.231 119.950 -0.226 0.000 2.629 231 F HA 0.747 5.280 4.527 0.009 0.000 0.316 231 F C -0.764 174.893 175.800 -0.239 0.000 1.081 231 F CA -1.087 56.790 58.000 -0.204 0.000 0.954 231 F CB 1.801 40.577 39.000 -0.372 0.000 1.337 231 F HN 0.312 nan 8.300 nan 0.000 0.474 232 N N -0.039 118.687 118.700 0.043 0.000 2.484 232 N HA 0.648 5.395 4.740 0.011 0.000 0.269 232 N C -1.404 173.990 175.510 -0.194 0.000 1.237 232 N CA -0.450 52.547 53.050 -0.088 0.000 0.838 232 N CB 1.893 40.383 38.487 0.004 0.000 1.593 232 N HN 1.117 nan 8.380 nan 0.000 0.485 233 G N -0.605 108.037 108.800 -0.264 0.000 3.257 233 G HA2 0.709 4.676 3.960 0.011 0.000 0.205 233 G HA3 0.709 4.676 3.960 0.011 0.000 0.205 233 G C -1.651 173.119 174.900 -0.217 0.000 1.234 233 G CA -0.876 43.970 45.100 -0.424 0.000 0.918 233 G HN 0.682 nan 8.290 nan 0.000 0.602 234 W N -1.670 119.617 121.300 -0.022 0.000 2.736 234 W HA 0.792 5.457 4.660 0.008 0.000 0.355 234 W C -1.023 175.503 176.519 0.010 0.000 1.102 234 W CA -2.146 55.204 57.345 0.008 0.000 1.164 234 W CB 0.391 29.879 29.460 0.047 0.000 1.422 234 W HN 0.463 nan 8.180 nan 0.000 0.572 235 Y N 2.106 122.580 120.300 0.290 0.000 2.379 235 Y HA 0.178 4.734 4.550 0.011 0.000 0.337 235 Y C 0.837 176.823 175.900 0.142 0.000 1.238 235 Y CA -0.448 57.721 58.100 0.116 0.000 1.405 235 Y CB 1.042 39.482 38.460 -0.034 0.000 1.310 235 Y HN 0.372 nan 8.280 nan 0.000 0.569 236 M N 2.521 122.289 119.600 0.280 0.000 2.180 236 M HA 0.315 4.802 4.480 0.011 0.000 0.350 236 M C 1.079 177.395 176.300 0.027 0.000 1.125 236 M CA -0.091 55.307 55.300 0.163 0.000 1.031 236 M CB 1.258 33.927 32.600 0.114 0.000 1.623 236 M HN 0.885 nan 8.290 nan 0.000 0.451 237 G N 1.698 110.475 108.800 -0.038 0.000 2.547 237 G HA2 -0.339 3.627 3.960 0.011 0.000 0.221 237 G HA3 -0.339 3.627 3.960 0.011 0.000 0.221 237 G C 1.179 175.956 174.900 -0.205 0.000 1.140 237 G CA 1.896 46.897 45.100 -0.166 0.000 0.760 237 G HN 0.890 nan 8.290 nan 0.000 0.583 238 T N -0.818 113.639 114.554 -0.160 0.000 2.849 238 T HA -0.092 4.265 4.350 0.011 0.000 0.270 238 T C 1.953 176.513 174.700 -0.234 0.000 1.066 238 T CA 1.758 63.715 62.100 -0.238 0.000 1.130 238 T CB -0.343 68.324 68.868 -0.335 0.000 0.864 238 T HN 0.555 nan 8.240 nan 0.000 0.481 239 E N 0.714 120.801 120.200 -0.188 0.000 2.153 239 E HA 0.009 4.365 4.350 0.011 0.000 0.194 239 E C 2.015 178.402 176.600 -0.355 0.000 0.988 239 E CA 1.180 57.480 56.400 -0.167 0.000 0.811 239 E CB -0.250 29.485 29.700 0.058 0.000 0.746 239 E HN 0.620 nan 8.360 nan 0.000 0.466 240 I N -0.218 120.024 120.570 -0.546 0.000 2.512 240 I HA -0.006 4.170 4.170 0.011 0.000 0.247 240 I C 2.416 178.218 176.117 -0.524 0.000 1.094 240 I CA 0.858 61.672 61.300 -0.809 0.000 1.427 240 I CB -0.153 37.232 38.000 -1.025 0.000 1.149 240 I HN 0.061 nan 8.210 nan 0.000 0.438 241 G N 0.042 108.629 108.800 -0.355 0.000 2.712 241 G HA2 0.121 4.088 3.960 0.011 0.000 0.212 241 G HA3 0.121 4.088 3.960 0.011 0.000 0.212 241 G C 1.412 176.216 174.900 -0.160 0.000 1.142 241 G CA 0.749 45.724 45.100 -0.208 0.000 0.789 241 G HN 0.442 nan 8.290 nan 0.000 0.535 242 A N -0.801 121.900 122.820 -0.198 0.000 2.324 242 A HA 0.469 4.795 4.320 0.011 0.000 0.220 242 A C 2.178 179.664 177.584 -0.163 0.000 1.209 242 A CA 0.157 52.092 52.037 -0.171 0.000 0.918 242 A CB 0.358 19.234 19.000 -0.206 0.000 0.959 242 A HN 0.125 nan 8.150 nan 0.000 0.507 243 R N -0.552 119.836 120.500 -0.187 0.000 3.199 243 R HA 0.154 4.501 4.340 0.011 0.000 0.158 243 R C 1.107 177.327 176.300 -0.134 0.000 1.302 243 R CA 0.616 56.624 56.100 -0.153 0.000 1.139 243 R CB -1.004 29.198 30.300 -0.162 0.000 1.304 243 R HN 0.328 nan 8.270 nan 0.000 0.483 244 N N 1.798 120.361 118.700 -0.228 0.000 2.094 244 N HA -0.123 4.623 4.740 0.011 0.000 0.191 244 N C 1.768 177.197 175.510 -0.136 0.000 1.023 244 N CA 1.367 54.267 53.050 -0.249 0.000 0.857 244 N CB -0.171 37.838 38.487 -0.796 0.000 1.013 244 N HN 0.192 nan 8.380 nan 0.000 0.426 245 L N -0.947 120.139 121.223 -0.230 0.000 2.585 245 L HA 0.296 4.642 4.340 0.011 0.000 0.226 245 L C 1.762 178.649 176.870 0.028 0.000 1.113 245 L CA 0.088 54.888 54.840 -0.067 0.000 0.876 245 L CB 0.084 42.066 42.059 -0.129 0.000 1.072 245 L HN 0.093 nan 8.230 nan 0.000 0.468 246 A N -1.319 121.490 122.820 -0.017 0.000 1.984 246 A HA 0.081 4.407 4.320 0.011 0.000 0.203 246 A C 0.489 178.075 177.584 0.004 0.000 1.292 246 A CA -0.074 51.960 52.037 -0.005 0.000 0.782 246 A CB 0.074 19.045 19.000 -0.048 0.000 0.924 246 A HN 0.164 nan 8.150 nan 0.000 0.475 247 D N 1.101 121.496 120.400 -0.007 0.000 2.506 247 D HA 0.088 4.735 4.640 0.011 0.000 0.234 247 D C 0.857 177.168 176.300 0.017 0.000 1.143 247 D CA 0.360 54.356 54.000 -0.007 0.000 0.871 247 D CB 0.504 41.297 40.800 -0.013 0.000 1.190 247 D HN 0.437 nan 8.370 nan 0.000 0.459 248 E N 1.153 121.357 120.200 0.007 0.000 2.153 248 E HA -0.169 4.187 4.350 0.011 0.000 0.194 248 E C 1.116 177.721 176.600 0.009 0.000 0.988 248 E CA 0.826 57.235 56.400 0.016 0.000 0.811 248 E CB 0.145 29.852 29.700 0.011 0.000 0.746 248 E HN 0.334 nan 8.360 nan 0.000 0.466 249 K N 0.054 120.455 120.400 0.002 0.000 2.487 249 K HA 0.046 4.373 4.320 0.011 0.000 0.192 249 K C 1.101 177.700 176.600 -0.002 0.000 1.027 249 K CA 0.075 56.359 56.287 -0.004 0.000 1.054 249 K CB 0.408 32.904 32.500 -0.007 0.000 0.824 249 K HN -0.061 nan 8.250 nan 0.000 0.510 250 R N -0.716 119.799 120.500 0.023 0.000 2.471 250 R HA 0.149 4.495 4.340 0.011 0.000 0.113 250 R C 1.493 177.812 176.300 0.032 0.000 1.392 250 R CA -0.042 56.096 56.100 0.063 0.000 1.211 250 R CB -1.030 29.363 30.300 0.155 0.000 1.102 250 R HN -0.013 nan 8.270 nan 0.000 0.430 251 Y N 1.437 121.776 120.300 0.065 0.000 2.509 251 Y HA -0.073 4.484 4.550 0.011 0.000 0.293 251 Y C 0.166 176.093 175.900 0.044 0.000 1.133 251 Y CA 0.932 59.072 58.100 0.067 0.000 1.283 251 Y CB -0.280 38.251 38.460 0.118 0.000 1.001 251 Y HN 0.495 nan 8.280 nan 0.000 0.555 252 D N 0.604 121.095 120.400 0.153 0.000 2.802 252 D HA -0.196 4.451 4.640 0.011 0.000 0.229 252 D C 0.412 176.779 176.300 0.113 0.000 1.203 252 D CA 0.426 54.485 54.000 0.099 0.000 0.712 252 D CB -0.413 40.424 40.800 0.062 0.000 0.973 252 D HN 0.150 nan 8.370 nan 0.000 0.407 253 K N 0.836 121.309 120.400 0.121 0.000 2.358 253 K HA 0.168 4.494 4.320 0.011 0.000 0.197 253 K C 1.970 178.630 176.600 0.101 0.000 1.025 253 K CA -0.230 56.120 56.287 0.106 0.000 1.104 253 K CB 0.155 32.719 32.500 0.107 0.000 0.855 253 K HN 0.433 nan 8.250 nan 0.000 0.531 254 L N 0.859 122.159 121.223 0.127 0.000 2.042 254 L HA -0.202 4.144 4.340 0.011 0.000 0.210 254 L C 2.590 179.639 176.870 0.298 0.000 1.076 254 L CA 1.529 56.483 54.840 0.190 0.000 0.749 254 L CB -0.491 41.659 42.059 0.152 0.000 0.893 254 L HN 0.198 nan 8.230 nan 0.000 0.432 255 K N 0.793 121.357 120.400 0.274 0.000 2.057 255 K HA -0.190 4.136 4.320 0.011 0.000 0.207 255 K C 2.126 178.733 176.600 0.013 0.000 1.049 255 K CA 1.390 57.753 56.287 0.127 0.000 0.931 255 K CB 0.085 32.611 32.500 0.042 0.000 0.714 255 K HN 0.214 nan 8.250 nan 0.000 0.440 256 K N 0.146 120.556 120.400 0.017 0.000 2.148 256 K HA -0.068 4.258 4.320 0.011 0.000 0.204 256 K C 1.967 178.523 176.600 -0.072 0.000 1.050 256 K CA 1.031 57.297 56.287 -0.035 0.000 0.942 256 K CB 0.103 32.587 32.500 -0.027 0.000 0.724 256 K HN -0.015 nan 8.250 nan 0.000 0.446 257 V N 1.372 121.266 119.914 -0.034 0.000 2.307 257 V HA -0.245 3.882 4.120 0.011 0.000 0.245 257 V C 2.340 178.438 176.094 0.007 0.000 1.045 257 V CA 2.030 64.291 62.300 -0.064 0.000 1.024 257 V CB -0.647 31.217 31.823 0.068 0.000 0.651 257 V HN 0.343 nan 8.190 nan 0.000 0.449 258 A N -0.585 122.283 122.820 0.079 0.000 1.948 258 A HA -0.277 4.050 4.320 0.011 0.000 0.220 258 A C 2.563 180.134 177.584 -0.021 0.000 1.177 258 A CA 2.409 54.491 52.037 0.075 0.000 0.636 258 A CB -0.800 18.254 19.000 0.090 0.000 0.815 258 A HN 0.502 nan 8.150 nan 0.000 0.449 259 S N -0.417 115.244 115.700 -0.064 0.000 2.356 259 S HA -0.149 4.327 4.470 0.011 0.000 0.223 259 S C 2.024 176.584 174.600 -0.067 0.000 1.032 259 S CA 2.123 60.275 58.200 -0.081 0.000 1.005 259 S CB -0.771 62.376 63.200 -0.090 0.000 0.867 259 S HN 0.990 nan 8.310 nan 0.000 0.449 260 V N 1.578 121.440 119.914 -0.086 0.000 2.667 260 V HA 0.056 4.183 4.120 0.011 0.000 0.252 260 V C 2.122 178.197 176.094 -0.032 0.000 1.065 260 V CA 1.544 63.795 62.300 -0.082 0.000 1.083 260 V CB -1.248 30.475 31.823 -0.165 0.000 0.692 260 V HN 0.745 nan 8.190 nan 0.000 0.468 261 I N -1.166 119.400 120.570 -0.007 0.000 3.564 261 I HA 0.526 4.703 4.170 0.011 0.000 0.294 261 I C 1.491 177.608 176.117 0.001 0.000 1.289 261 I CA 0.768 62.076 61.300 0.014 0.000 1.325 261 I CB -0.469 37.563 38.000 0.055 0.000 1.039 261 I HN 0.443 nan 8.210 nan 0.000 0.474 262 G N 2.886 111.681 108.800 -0.009 0.000 2.149 262 G HA2 -0.239 3.728 3.960 0.011 0.000 0.235 262 G HA3 -0.239 3.728 3.960 0.011 0.000 0.235 262 G C 0.067 174.963 174.900 -0.006 0.000 1.018 262 G CA 0.378 45.471 45.100 -0.013 0.000 0.728 262 G HN 0.773 nan 8.290 nan 0.000 0.508 263 I N -2.345 118.224 120.570 -0.002 0.000 2.797 263 I HA 0.875 5.052 4.170 0.011 0.000 0.307 263 I C 0.323 176.402 176.117 -0.062 0.000 1.033 263 I CA -0.994 60.310 61.300 0.007 0.000 1.071 263 I CB 2.102 40.145 38.000 0.071 0.000 1.255 263 I HN 0.110 nan 8.210 nan 0.000 0.445 264 S N 1.363 117.015 115.700 -0.080 0.000 2.584 264 S HA 0.302 4.778 4.470 0.011 0.000 0.273 264 S C 0.874 175.212 174.600 -0.437 0.000 1.311 264 S CA 0.109 58.183 58.200 -0.211 0.000 1.034 264 S CB 0.718 63.828 63.200 -0.149 0.000 0.939 264 S HN 0.862 nan 8.310 nan 0.000 0.513 265 T N 1.555 115.666 114.554 -0.739 0.000 3.134 265 T HA 0.239 4.595 4.350 0.011 0.000 0.260 265 T C 0.968 175.094 174.700 -0.957 0.000 1.027 265 T CA -0.365 60.815 62.100 -1.534 0.000 0.913 265 T CB -0.289 67.627 68.868 -1.586 0.000 1.046 265 T HN 0.499 nan 8.240 nan 0.000 0.553 266 N N 1.544 119.835 118.700 -0.682 0.000 2.084 266 N HA 0.016 4.763 4.740 0.011 0.000 0.190 266 N C -0.585 174.530 175.510 -0.658 0.000 1.030 266 N CA 1.110 53.679 53.050 -0.800 0.000 0.849 266 N CB -0.208 37.464 38.487 -1.358 0.000 1.012 266 N HN 0.600 nan 8.380 nan 0.000 0.423 267 Y N 0.080 120.437 120.300 0.095 0.000 2.350 267 Y HA 0.429 4.985 4.550 0.011 0.000 0.338 267 Y C 0.865 176.952 175.900 0.311 0.000 0.961 267 Y CA -1.145 57.062 58.100 0.177 0.000 1.100 267 Y CB 0.941 39.464 38.460 0.104 0.000 1.179 267 Y HN -0.191 nan 8.280 nan 0.000 0.454 268 N N 0.542 119.469 118.700 0.377 0.000 2.205 268 N HA -0.156 4.590 4.740 0.011 0.000 0.186 268 N C 1.739 177.347 175.510 0.164 0.000 1.015 268 N CA 1.944 55.124 53.050 0.218 0.000 0.862 268 N CB -0.370 38.188 38.487 0.118 0.000 0.986 268 N HN 0.863 nan 8.380 nan 0.000 0.429 269 T N -1.684 112.983 114.554 0.187 0.000 2.977 269 T HA -0.056 4.301 4.350 0.011 0.000 0.271 269 T C 1.092 175.870 174.700 0.130 0.000 1.105 269 T CA 0.922 63.093 62.100 0.119 0.000 1.116 269 T CB -0.018 68.895 68.868 0.076 0.000 0.878 269 T HN -0.037 nan 8.240 nan 0.000 0.509 270 D N 1.175 121.706 120.400 0.218 0.000 2.347 270 D HA 0.171 4.818 4.640 0.011 0.000 0.213 270 D C 1.052 177.457 176.300 0.175 0.000 0.985 270 D CA 0.047 54.174 54.000 0.212 0.000 0.879 270 D CB -0.219 40.764 40.800 0.304 0.000 0.919 270 D HN 0.433 nan 8.370 nan 0.000 0.526 271 L N 0.931 122.230 121.223 0.127 0.000 3.597 271 L HA -0.193 4.153 4.340 0.011 0.000 0.440 271 L C 1.513 178.402 176.870 0.031 0.000 1.277 271 L CA -0.244 54.600 54.840 0.008 0.000 0.852 271 L CB -1.647 40.417 42.059 0.009 0.000 1.708 271 L HN 0.405 nan 8.230 nan 0.000 0.885 272 W N -0.190 121.132 121.300 0.036 0.000 2.402 272 W HA -0.118 4.548 4.660 0.011 0.000 0.286 272 W C 1.687 178.219 176.519 0.022 0.000 1.221 272 W CA 1.188 58.550 57.345 0.027 0.000 1.257 272 W CB -0.597 28.873 29.460 0.016 0.000 1.120 272 W HN 0.298 nan 8.180 nan 0.000 0.551 273 K N 0.937 120.899 120.400 -0.730 0.000 2.057 273 K HA -0.146 4.181 4.320 0.011 0.000 0.207 273 K C 1.712 178.172 176.600 -0.233 0.000 1.049 273 K CA 2.055 57.957 56.287 -0.643 0.000 0.931 273 K CB -0.334 31.642 32.500 -0.874 0.000 0.714 273 K HN 0.099 nan 8.250 nan 0.000 0.440 274 D N 0.558 120.846 120.400 -0.186 0.000 2.117 274 D HA -0.199 4.448 4.640 0.011 0.000 0.198 274 D C 2.014 178.308 176.300 -0.010 0.000 0.982 274 D CA 1.133 55.083 54.000 -0.084 0.000 0.828 274 D CB 0.015 40.776 40.800 -0.064 0.000 0.967 274 D HN 0.294 nan 8.370 nan 0.000 0.464 275 Q N 0.657 120.476 119.800 0.031 0.000 2.119 275 Q HA -0.081 4.266 4.340 0.011 0.000 0.201 275 Q C 2.120 178.182 176.000 0.104 0.000 0.972 275 Q CA 1.159 57.008 55.803 0.077 0.000 0.847 275 Q CB 0.045 28.846 28.738 0.106 0.000 0.903 275 Q HN 0.175 nan 8.270 nan 0.000 0.433 276 A N 0.549 123.444 122.820 0.125 0.000 1.898 276 A HA -0.148 4.179 4.320 0.011 0.000 0.216 276 A C 1.999 179.657 177.584 0.124 0.000 1.181 276 A CA 1.003 53.136 52.037 0.160 0.000 0.620 276 A CB -0.665 18.460 19.000 0.208 0.000 0.819 276 A HN 0.437 nan 8.150 nan 0.000 0.442 277 L N -0.542 120.714 121.223 0.055 0.000 2.046 277 L HA -0.179 4.167 4.340 0.011 0.000 0.208 277 L C 2.573 179.467 176.870 0.039 0.000 1.077 277 L CA 1.180 56.033 54.840 0.022 0.000 0.747 277 L CB -0.473 41.564 42.059 -0.036 0.000 0.896 277 L HN 0.262 nan 8.230 nan 0.000 0.432 278 V N -0.495 119.451 119.914 0.053 0.000 2.261 278 V HA -0.251 3.876 4.120 0.011 0.000 0.246 278 V C 2.511 178.658 176.094 0.089 0.000 1.047 278 V CA 1.694 64.034 62.300 0.068 0.000 1.015 278 V CB -0.496 31.369 31.823 0.070 0.000 0.642 278 V HN 0.437 nan 8.190 nan 0.000 0.446 279 E N -0.121 120.158 120.200 0.133 0.000 2.110 279 E HA -0.189 4.168 4.350 0.011 0.000 0.193 279 E C 2.069 178.766 176.600 0.161 0.000 0.988 279 E CA 1.001 57.522 56.400 0.201 0.000 0.804 279 E CB -0.469 29.366 29.700 0.226 0.000 0.745 279 E HN 0.478 nan 8.360 nan 0.000 0.458 280 L N 1.707 123.055 121.223 0.207 0.000 2.093 280 L HA -0.050 4.297 4.340 0.011 0.000 0.208 280 L C 1.600 178.498 176.870 0.047 0.000 1.085 280 L CA 1.583 56.564 54.840 0.235 0.000 0.755 280 L CB -0.478 41.729 42.059 0.248 0.000 0.904 280 L HN -0.009 nan 8.230 nan 0.000 0.435 281 N N -0.264 118.445 118.700 0.015 0.000 2.270 281 N HA -0.157 4.590 4.740 0.011 0.000 0.181 281 N C 1.708 177.193 175.510 -0.041 0.000 1.016 281 N CA 1.123 54.154 53.050 -0.031 0.000 0.870 281 N CB 0.017 38.491 38.487 -0.022 0.000 0.979 281 N HN 0.454 nan 8.380 nan 0.000 0.431 282 K N 1.079 121.448 120.400 -0.050 0.000 2.057 282 K HA 0.007 4.334 4.320 0.011 0.000 0.206 282 K C 2.162 178.641 176.600 -0.203 0.000 1.050 282 K CA 1.080 57.297 56.287 -0.117 0.000 0.935 282 K CB -0.075 32.331 32.500 -0.156 0.000 0.715 282 K HN 0.077 nan 8.250 nan 0.000 0.439 283 A N 1.018 123.665 122.820 -0.288 0.000 1.908 283 A HA -0.150 4.177 4.320 0.011 0.000 0.218 283 A C 2.370 179.918 177.584 -0.060 0.000 1.181 283 A CA 1.573 53.422 52.037 -0.315 0.000 0.627 283 A CB -0.763 17.864 19.000 -0.622 0.000 0.818 283 A HN 0.072 nan 8.150 nan 0.000 0.445 284 V N 0.080 119.964 119.914 -0.050 0.000 2.261 284 V HA -0.277 3.850 4.120 0.011 0.000 0.246 284 V C 2.596 178.686 176.094 -0.006 0.000 1.047 284 V CA 2.091 64.374 62.300 -0.027 0.000 1.015 284 V CB -0.818 30.911 31.823 -0.157 0.000 0.642 284 V HN 0.577 nan 8.190 nan 0.000 0.446 285 L N -1.212 119.991 121.223 -0.032 0.000 2.046 285 L HA -0.224 4.123 4.340 0.011 0.000 0.208 285 L C 2.521 179.433 176.870 0.070 0.000 1.077 285 L CA 2.155 56.996 54.840 0.001 0.000 0.747 285 L CB -0.780 41.281 42.059 0.004 0.000 0.896 285 L HN 0.446 nan 8.230 nan 0.000 0.432 286 Y N 0.465 120.723 120.300 -0.069 0.000 2.181 286 Y HA -0.248 4.310 4.550 0.012 0.000 0.288 286 Y C 2.700 178.589 175.900 -0.019 0.000 1.146 286 Y CA 1.688 59.745 58.100 -0.073 0.000 1.164 286 Y CB -0.251 38.111 38.460 -0.163 0.000 0.982 286 Y HN 0.059 nan 8.280 nan 0.000 0.515 287 S N -0.368 115.287 115.700 -0.075 0.000 2.356 287 S HA -0.188 4.288 4.470 0.011 0.000 0.223 287 S C 1.706 176.261 174.600 -0.074 0.000 1.032 287 S CA 1.503 59.624 58.200 -0.131 0.000 1.005 287 S CB -0.731 62.503 63.200 0.056 0.000 0.867 287 S HN 0.542 nan 8.310 nan 0.000 0.449 288 Y N 1.854 122.082 120.300 -0.119 0.000 2.181 288 Y HA -0.100 4.456 4.550 0.011 0.000 0.288 288 Y C 2.458 178.294 175.900 -0.107 0.000 1.146 288 Y CA 1.308 59.361 58.100 -0.078 0.000 1.164 288 Y CB -0.529 37.913 38.460 -0.030 0.000 0.982 288 Y HN 0.092 nan 8.280 nan 0.000 0.515 289 K N 0.991 121.409 120.400 0.029 0.000 2.063 289 K HA -0.202 4.125 4.320 0.011 0.000 0.208 289 K C 2.109 178.632 176.600 -0.128 0.000 1.048 289 K CA 1.734 57.992 56.287 -0.048 0.000 0.928 289 K CB -0.281 32.194 32.500 -0.041 0.000 0.713 289 K HN 0.151 nan 8.250 nan 0.000 0.442 290 K N 0.199 120.450 120.400 -0.248 0.000 2.057 290 K HA -0.182 4.145 4.320 0.011 0.000 0.207 290 K C 1.950 178.437 176.600 -0.189 0.000 1.049 290 K CA 1.697 57.808 56.287 -0.292 0.000 0.931 290 K CB -0.030 32.152 32.500 -0.530 0.000 0.714 290 K HN 0.315 nan 8.250 nan 0.000 0.440 291 Q N -0.620 119.072 119.800 -0.179 0.000 2.403 291 Q HA 0.026 4.372 4.340 0.011 0.000 0.203 291 Q C 0.223 176.154 176.000 -0.115 0.000 0.932 291 Q CA 0.549 56.263 55.803 -0.149 0.000 0.945 291 Q CB 0.296 28.923 28.738 -0.184 0.000 1.045 291 Q HN 0.582 nan 8.270 nan 0.000 0.511 292 G N 0.215 108.957 108.800 -0.097 0.000 2.147 292 G HA2 -0.224 3.743 3.960 0.011 0.000 0.244 292 G HA3 -0.224 3.743 3.960 0.011 0.000 0.244 292 G C -0.231 174.635 174.900 -0.057 0.000 1.005 292 G CA 0.324 45.381 45.100 -0.072 0.000 0.713 292 G HN 0.237 nan 8.290 nan 0.000 0.515 293 V N 1.054 120.940 119.914 -0.046 0.000 2.398 293 V HA 0.565 4.692 4.120 0.011 0.000 0.286 293 V C 1.026 177.177 176.094 0.096 0.000 1.026 293 V CA -0.334 61.973 62.300 0.013 0.000 0.868 293 V CB 1.648 33.441 31.823 -0.050 0.000 0.982 293 V HN 0.398 nan 8.190 nan 0.000 0.443 294 S N 5.027 120.756 115.700 0.048 0.000 2.558 294 S HA 0.453 4.930 4.470 0.011 0.000 0.291 294 S C -0.220 174.432 174.600 0.087 0.000 1.306 294 S CA 0.344 58.508 58.200 -0.060 0.000 1.056 294 S CB 0.090 63.163 63.200 -0.212 0.000 0.836 294 S HN 0.647 nan 8.310 nan 0.000 0.504 295 I N 2.119 122.662 120.570 -0.045 0.000 2.842 295 I HA 0.499 4.676 4.170 0.011 0.000 0.296 295 I C -1.584 174.535 176.117 0.004 0.000 1.538 295 I CA -0.579 60.760 61.300 0.066 0.000 0.994 295 I CB 1.622 39.627 38.000 0.008 0.000 1.372 295 I HN 0.463 nan 8.210 nan 0.000 0.478 296 V N 5.040 125.042 119.914 0.147 0.000 2.789 296 V HA 0.524 4.651 4.120 0.011 0.000 0.311 296 V C -1.217 174.953 176.094 0.127 0.000 1.073 296 V CA -0.258 62.132 62.300 0.149 0.000 0.921 296 V CB 2.313 34.334 31.823 0.330 0.000 1.009 296 V HN 0.871 nan 8.190 nan 0.000 0.426 297 D N 3.567 124.020 120.400 0.089 0.000 2.329 297 D HA 0.218 4.864 4.640 0.011 0.000 0.246 297 D C 1.227 177.548 176.300 0.036 0.000 1.111 297 D CA 0.015 54.053 54.000 0.063 0.000 0.941 297 D CB 0.573 41.388 40.800 0.024 0.000 1.169 297 D HN 0.740 nan 8.370 nan 0.000 0.441 298 H N 0.657 119.642 119.070 -0.141 0.000 2.456 298 H HA -0.136 4.427 4.556 0.011 0.000 0.296 298 H C 0.935 176.148 175.328 -0.192 0.000 1.079 298 H CA 1.608 57.541 56.048 -0.192 0.000 1.322 298 H CB -0.892 28.711 29.762 -0.265 0.000 1.388 298 H HN 0.656 nan 8.280 nan 0.000 0.538 299 H N 0.727 119.650 119.070 -0.245 0.000 2.326 299 H HA -0.030 4.532 4.556 0.011 0.000 0.301 299 H C 2.167 177.517 175.328 0.037 0.000 1.081 299 H CA 2.002 57.992 56.048 -0.097 0.000 1.334 299 H CB -0.031 29.639 29.762 -0.153 0.000 1.385 299 H HN 0.295 nan 8.280 nan 0.000 0.504 300 T N 0.514 115.150 114.554 0.137 0.000 2.746 300 T HA -0.165 4.191 4.350 0.011 0.000 0.267 300 T C 2.371 177.193 174.700 0.204 0.000 1.039 300 T CA 1.110 63.305 62.100 0.159 0.000 1.142 300 T CB -0.466 68.486 68.868 0.140 0.000 0.866 300 T HN 0.495 nan 8.240 nan 0.000 0.444 301 A N 1.527 124.467 122.820 0.200 0.000 1.877 301 A HA 0.129 4.456 4.320 0.011 0.000 0.216 301 A C 2.651 180.390 177.584 0.259 0.000 1.186 301 A CA 1.872 54.056 52.037 0.246 0.000 0.620 301 A CB -1.129 17.991 19.000 0.201 0.000 0.822 301 A HN 0.510 nan 8.150 nan 0.000 0.443 302 A N -1.086 121.876 122.820 0.235 0.000 1.930 302 A HA -0.067 4.259 4.320 0.011 0.000 0.217 302 A C 2.454 180.289 177.584 0.418 0.000 1.175 302 A CA 2.060 54.305 52.037 0.346 0.000 0.627 302 A CB -0.847 18.329 19.000 0.293 0.000 0.815 302 A HN 0.525 nan 8.150 nan 0.000 0.443 303 S N -0.794 115.074 115.700 0.280 0.000 2.368 303 S HA -0.208 4.268 4.470 0.011 0.000 0.224 303 S C 2.149 176.847 174.600 0.164 0.000 1.029 303 S CA 1.681 59.995 58.200 0.190 0.000 0.988 303 S CB -0.315 62.975 63.200 0.150 0.000 0.838 303 S HN 0.690 nan 8.310 nan 0.000 0.462 304 Q N -0.773 119.150 119.800 0.205 0.000 2.119 304 Q HA -0.062 4.285 4.340 0.011 0.000 0.201 304 Q C 1.802 177.894 176.000 0.154 0.000 0.972 304 Q CA 1.581 57.474 55.803 0.149 0.000 0.847 304 Q CB -0.279 28.575 28.738 0.194 0.000 0.903 304 Q HN 0.649 nan 8.270 nan 0.000 0.433 305 F N 1.641 121.668 119.950 0.127 0.000 2.234 305 F HA -0.133 4.400 4.527 0.010 0.000 0.299 305 F C 2.092 178.051 175.800 0.265 0.000 1.087 305 F CA 1.211 59.328 58.000 0.195 0.000 1.340 305 F CB 0.059 39.185 39.000 0.210 0.000 1.031 305 F HN -0.143 nan 8.300 nan 0.000 0.500 306 K N 0.317 120.789 120.400 0.121 0.000 2.057 306 K HA -0.221 4.106 4.320 0.011 0.000 0.206 306 K C 2.404 178.908 176.600 -0.159 0.000 1.050 306 K CA 1.318 57.477 56.287 -0.213 0.000 0.935 306 K CB -0.241 31.974 32.500 -0.474 0.000 0.715 306 K HN 0.206 nan 8.250 nan 0.000 0.439 307 R N -0.313 120.144 120.500 -0.071 0.000 2.120 307 R HA -0.143 4.203 4.340 0.011 0.000 0.234 307 R C 2.175 178.441 176.300 -0.057 0.000 1.123 307 R CA 1.324 57.389 56.100 -0.057 0.000 0.975 307 R CB -0.334 29.953 30.300 -0.021 0.000 0.866 307 R HN 0.192 nan 8.270 nan 0.000 0.446 308 F N 1.620 121.433 119.950 -0.228 0.000 2.146 308 F HA -0.100 4.434 4.527 0.011 0.000 0.298 308 F C 1.600 177.240 175.800 -0.267 0.000 1.096 308 F CA 1.635 59.485 58.000 -0.250 0.000 1.275 308 F CB -0.108 38.703 39.000 -0.314 0.000 1.008 308 F HN 0.052 nan 8.300 nan 0.000 0.480 309 E N 0.115 120.044 120.200 -0.452 0.000 2.077 309 E HA -0.234 4.123 4.350 0.011 0.000 0.193 309 E C 2.043 178.450 176.600 -0.320 0.000 0.989 309 E CA 1.694 57.834 56.400 -0.433 0.000 0.800 309 E CB -0.288 29.277 29.700 -0.225 0.000 0.746 309 E HN 0.601 nan 8.360 nan 0.000 0.452 310 E N 0.943 121.006 120.200 -0.229 0.000 2.047 310 E HA -0.202 4.154 4.350 0.011 0.000 0.191 310 E C 2.214 178.714 176.600 -0.168 0.000 0.987 310 E CA 0.934 57.237 56.400 -0.161 0.000 0.799 310 E CB -0.050 29.583 29.700 -0.113 0.000 0.752 310 E HN 0.270 nan 8.360 nan 0.000 0.449 311 Q N 0.459 120.149 119.800 -0.182 0.000 2.084 311 Q HA -0.186 4.160 4.340 0.011 0.000 0.202 311 Q C 2.089 177.970 176.000 -0.199 0.000 0.978 311 Q CA 0.960 56.680 55.803 -0.139 0.000 0.844 311 Q CB 0.016 28.716 28.738 -0.062 0.000 0.898 311 Q HN 0.196 nan 8.270 nan 0.000 0.426 312 E N 0.709 120.676 120.200 -0.388 0.000 2.110 312 E HA -0.206 4.151 4.350 0.011 0.000 0.193 312 E C 1.801 178.263 176.600 -0.230 0.000 0.988 312 E CA 1.067 57.233 56.400 -0.390 0.000 0.804 312 E CB -0.023 29.301 29.700 -0.628 0.000 0.745 312 E HN 0.297 nan 8.360 nan 0.000 0.458 313 E N 1.232 121.312 120.200 -0.201 0.000 2.152 313 E HA -0.154 4.202 4.350 0.011 0.000 0.192 313 E C 1.891 178.434 176.600 -0.096 0.000 0.983 313 E CA 1.144 57.465 56.400 -0.131 0.000 0.818 313 E CB -0.032 29.599 29.700 -0.114 0.000 0.758 313 E HN 0.292 nan 8.360 nan 0.000 0.467 314 E N -0.865 119.279 120.200 -0.093 0.000 2.152 314 E HA -0.076 4.281 4.350 0.011 0.000 0.192 314 E C 1.600 178.171 176.600 -0.048 0.000 0.983 314 E CA 0.803 57.166 56.400 -0.061 0.000 0.818 314 E CB -0.101 29.567 29.700 -0.053 0.000 0.758 314 E HN 0.326 nan 8.360 nan 0.000 0.467 315 A N -0.179 122.607 122.820 -0.057 0.000 2.169 315 A HA 0.195 4.522 4.320 0.011 0.000 0.212 315 A C 1.763 179.321 177.584 -0.043 0.000 1.153 315 A CA 1.051 53.068 52.037 -0.035 0.000 0.756 315 A CB -0.196 18.790 19.000 -0.023 0.000 0.813 315 A HN 0.443 nan 8.150 nan 0.000 0.471 316 G N -1.137 107.627 108.800 -0.061 0.000 2.157 316 G HA2 -0.224 3.743 3.960 0.011 0.000 0.239 316 G HA3 -0.224 3.743 3.960 0.011 0.000 0.239 316 G C 0.253 175.114 174.900 -0.066 0.000 0.982 316 G CA 0.147 45.214 45.100 -0.055 0.000 0.650 316 G HN 0.591 nan 8.290 nan 0.000 0.527 317 R N 0.135 120.580 120.500 -0.093 0.000 2.404 317 R HA 0.516 4.863 4.340 0.011 0.000 0.291 317 R C -0.106 176.128 176.300 -0.111 0.000 1.025 317 R CA -0.676 55.360 56.100 -0.105 0.000 0.991 317 R CB 0.699 30.914 30.300 -0.142 0.000 1.053 317 R HN 0.025 nan 8.270 nan 0.000 0.479 318 K N 1.851 122.202 120.400 -0.082 0.000 2.368 318 K HA 0.108 4.434 4.320 0.011 0.000 0.282 318 K C -0.450 176.111 176.600 -0.066 0.000 1.035 318 K CA -0.295 55.955 56.287 -0.061 0.000 0.973 318 K CB 0.384 32.863 32.500 -0.034 0.000 0.957 318 K HN 0.253 nan 8.250 nan 0.000 0.474 319 L N 2.912 124.107 121.223 -0.048 0.000 2.292 319 L HA 0.437 4.783 4.340 0.011 0.000 0.284 319 L C -0.456 176.471 176.870 0.095 0.000 1.065 319 L CA 0.328 55.164 54.840 -0.006 0.000 0.806 319 L CB 1.024 43.077 42.059 -0.011 0.000 1.175 319 L HN 0.816 nan 8.230 nan 0.000 0.431 320 T N 1.606 116.239 114.554 0.132 0.000 2.887 320 T HA 0.966 5.322 4.350 0.011 0.000 0.288 320 T C -0.228 174.594 174.700 0.204 0.000 1.021 320 T CA -0.307 61.883 62.100 0.151 0.000 1.000 320 T CB 1.709 70.622 68.868 0.074 0.000 1.034 320 T HN 1.012 nan 8.240 nan 0.000 0.467 321 G N 0.532 109.456 108.800 0.206 0.000 2.632 321 G HA2 0.482 4.449 3.960 0.011 0.000 0.292 321 G HA3 0.482 4.449 3.960 0.011 0.000 0.292 321 G C -2.166 172.796 174.900 0.104 0.000 1.465 321 G CA -0.758 44.404 45.100 0.104 0.000 0.824 321 G HN 0.742 nan 8.290 nan 0.000 0.509 322 D N 0.141 120.543 120.400 0.004 0.000 2.460 322 D HA 0.184 4.830 4.640 0.011 0.000 0.232 322 D C 0.779 177.161 176.300 0.137 0.000 1.079 322 D CA -0.891 53.163 54.000 0.089 0.000 0.864 322 D CB 0.920 41.718 40.800 -0.003 0.000 1.048 322 D HN 0.394 nan 8.370 nan 0.000 0.523 323 W N 3.170 124.512 121.300 0.071 0.000 2.304 323 W HA -0.308 4.359 4.660 0.012 0.000 0.315 323 W C 2.214 178.775 176.519 0.069 0.000 1.233 323 W CA 2.810 60.211 57.345 0.092 0.000 1.261 323 W CB -0.208 29.353 29.460 0.169 0.000 1.150 323 W HN 0.504 nan 8.180 nan 0.000 0.494 324 T N -3.404 111.430 114.554 0.466 0.000 2.897 324 T HA -0.266 4.091 4.350 0.011 0.000 0.271 324 T C 1.302 176.100 174.700 0.163 0.000 1.084 324 T CA 1.523 63.828 62.100 0.342 0.000 1.123 324 T CB -0.747 68.360 68.868 0.399 0.000 0.865 324 T HN 0.328 nan 8.240 nan 0.000 0.496 325 W N 0.120 121.369 121.300 -0.086 0.000 2.842 325 W HA 0.545 5.211 4.660 0.010 0.000 0.267 325 W C 1.957 178.335 176.519 -0.236 0.000 1.219 325 W CA -0.739 56.531 57.345 -0.126 0.000 1.458 325 W CB 0.016 29.430 29.460 -0.077 0.000 1.006 325 W HN 0.162 nan 8.180 nan 0.000 0.603 326 L N 0.704 121.851 121.223 -0.126 0.000 2.109 326 L HA -0.002 4.344 4.340 0.011 0.000 0.207 326 L C 1.125 177.761 176.870 -0.390 0.000 1.086 326 L CA 0.459 55.081 54.840 -0.364 0.000 0.760 326 L CB -0.845 40.855 42.059 -0.597 0.000 0.910 326 L HN -0.148 nan 8.230 nan 0.000 0.437 327 I N -0.708 119.575 120.570 -0.478 0.000 2.618 327 I HA 0.172 4.348 4.170 0.011 0.000 0.284 327 I C -2.081 173.859 176.117 -0.295 0.000 1.146 327 I CA -1.750 59.278 61.300 -0.453 0.000 1.425 327 I CB -0.198 37.375 38.000 -0.711 0.000 1.383 327 I HN -0.154 nan 8.210 nan 0.000 0.562 328 P HA 0.185 nan 4.420 nan 0.000 0.275 328 P C -2.137 175.018 177.300 -0.243 0.000 1.228 328 P CA -1.560 61.405 63.100 -0.225 0.000 0.786 328 P CB 0.434 32.017 31.700 -0.196 0.000 0.927 329 P HA 0.033 nan 4.420 nan 0.000 0.234 329 P C 0.290 177.456 177.300 -0.223 0.000 1.167 329 P CA 1.115 64.078 63.100 -0.228 0.000 0.763 329 P CB 0.379 31.941 31.700 -0.231 0.000 0.835 330 I N -0.501 119.886 120.570 -0.306 0.000 2.533 330 I HA 0.102 4.279 4.170 0.011 0.000 0.290 330 I C 0.469 176.495 176.117 -0.151 0.000 1.056 330 I CA -0.770 60.375 61.300 -0.257 0.000 1.057 330 I CB 1.384 39.175 38.000 -0.347 0.000 1.240 330 I HN -0.190 nan 8.210 nan 0.000 0.423 331 S N 5.812 121.493 115.700 -0.032 0.000 3.559 331 S HA -0.093 4.383 4.470 0.011 0.000 0.369 331 S C -1.286 173.322 174.600 0.013 0.000 0.987 331 S CA 0.344 58.569 58.200 0.041 0.000 1.187 331 S CB -1.019 62.310 63.200 0.215 0.000 0.914 331 S HN 0.646 nan 8.310 nan 0.000 0.480 332 P HA -0.067 nan 4.420 nan 0.000 0.218 332 P C 1.266 178.457 177.300 -0.181 0.000 1.149 332 P CA 1.457 64.509 63.100 -0.080 0.000 0.817 332 P CB -0.029 31.650 31.700 -0.036 0.000 0.785 333 A N 0.048 122.556 122.820 -0.520 0.000 2.209 333 A HA 0.211 4.537 4.320 0.011 0.000 0.212 333 A C 2.230 179.803 177.584 -0.017 0.000 1.158 333 A CA 1.140 52.743 52.037 -0.723 0.000 0.742 333 A CB -1.045 17.398 19.000 -0.927 0.000 0.790 333 A HN 0.237 nan 8.150 nan 0.000 0.472 334 A N -0.247 122.600 122.820 0.045 0.000 2.218 334 A HA 0.306 4.633 4.320 0.011 0.000 0.209 334 A C 1.357 179.080 177.584 0.231 0.000 1.168 334 A CA 1.104 53.232 52.037 0.151 0.000 0.804 334 A CB -0.586 18.513 19.000 0.164 0.000 0.834 334 A HN 0.579 nan 8.150 nan 0.000 0.482 335 T N -3.765 110.935 114.554 0.243 0.000 2.945 335 T HA 0.379 4.736 4.350 0.011 0.000 0.286 335 T C 1.062 175.985 174.700 0.372 0.000 1.025 335 T CA 0.105 62.374 62.100 0.282 0.000 1.039 335 T CB 0.800 69.782 68.868 0.191 0.000 1.068 335 T HN 0.450 nan 8.240 nan 0.000 0.497 336 H N 1.519 120.787 119.070 0.330 0.000 2.457 336 H HA 0.014 4.576 4.556 0.011 0.000 0.294 336 H C 1.695 177.286 175.328 0.439 0.000 1.064 336 H CA 1.199 57.473 56.048 0.378 0.000 1.330 336 H CB -0.451 29.473 29.762 0.269 0.000 1.395 336 H HN 0.678 nan 8.280 nan 0.000 0.541 337 I N 0.342 120.646 120.570 -0.445 0.000 2.194 337 I HA -0.286 3.891 4.170 0.011 0.000 0.246 337 I C 2.560 178.789 176.117 0.187 0.000 1.093 337 I CA 1.777 62.987 61.300 -0.149 0.000 1.355 337 I CB -0.648 37.232 38.000 -0.201 0.000 1.046 337 I HN 0.106 nan 8.210 nan 0.000 0.413 338 F N 1.592 121.538 119.950 -0.008 0.000 2.171 338 F HA -0.238 4.296 4.527 0.011 0.000 0.300 338 F C 2.215 178.150 175.800 0.226 0.000 1.090 338 F CA 1.816 59.872 58.000 0.095 0.000 1.293 338 F CB -0.404 38.507 39.000 -0.148 0.000 1.013 338 F HN 0.135 nan 8.300 nan 0.000 0.486 339 H N -0.278 119.094 119.070 0.503 0.000 2.543 339 H HA 0.170 4.733 4.556 0.011 0.000 0.269 339 H C 0.225 175.667 175.328 0.190 0.000 1.005 339 H CA 0.197 56.447 56.048 0.337 0.000 1.146 339 H CB -0.112 29.840 29.762 0.316 0.000 1.353 339 H HN 0.297 nan 8.280 nan 0.000 0.595 340 R N -1.011 119.641 120.500 0.254 0.000 2.885 340 R HA 0.633 4.979 4.340 0.011 0.000 0.260 340 R C -0.930 175.348 176.300 -0.035 0.000 1.107 340 R CA -0.983 55.151 56.100 0.057 0.000 0.978 340 R CB 1.144 31.437 30.300 -0.011 0.000 1.227 340 R HN 0.050 nan 8.270 nan 0.000 0.473 341 S N -0.463 115.108 115.700 -0.215 0.000 2.568 341 S HA 0.626 5.102 4.470 0.011 0.000 0.302 341 S C -1.108 173.287 174.600 -0.340 0.000 1.082 341 S CA -0.742 57.346 58.200 -0.188 0.000 1.009 341 S CB 0.913 64.020 63.200 -0.155 0.000 1.069 341 S HN 0.501 nan 8.310 nan 0.000 0.500 342 Y N -0.108 120.283 120.300 0.153 0.000 2.499 342 Y HA 0.478 5.035 4.550 0.011 0.000 0.347 342 Y C -0.309 175.650 175.900 0.098 0.000 0.987 342 Y CA -0.971 57.223 58.100 0.156 0.000 1.044 342 Y CB 1.441 40.039 38.460 0.230 0.000 1.245 342 Y HN 0.728 nan 8.280 nan 0.000 0.461 343 D N 1.418 121.951 120.400 0.222 0.000 2.339 343 D HA 0.036 4.683 4.640 0.011 0.000 0.241 343 D C -0.007 176.375 176.300 0.136 0.000 1.183 343 D CA 0.030 54.108 54.000 0.131 0.000 0.859 343 D CB 0.462 41.311 40.800 0.082 0.000 1.067 343 D HN 0.462 nan 8.370 nan 0.000 0.484 344 N N 2.331 121.097 118.700 0.110 0.000 2.509 344 N HA 0.018 4.764 4.740 0.011 0.000 0.239 344 N C -0.821 174.717 175.510 0.045 0.000 1.215 344 N CA -0.115 52.983 53.050 0.079 0.000 0.882 344 N CB -0.061 38.472 38.487 0.078 0.000 1.189 344 N HN 0.130 nan 8.380 nan 0.000 0.490 345 S N 0.334 116.061 115.700 0.045 0.000 2.565 345 S HA 0.269 4.746 4.470 0.011 0.000 0.276 345 S C 0.242 174.855 174.600 0.022 0.000 1.326 345 S CA -0.459 57.761 58.200 0.033 0.000 1.045 345 S CB 0.834 64.053 63.200 0.030 0.000 0.918 345 S HN 0.141 nan 8.310 nan 0.000 0.505 346 I N 3.560 124.148 120.570 0.030 0.000 2.325 346 I HA 0.306 4.482 4.170 0.011 0.000 0.291 346 I C -0.192 175.952 176.117 0.045 0.000 1.019 346 I CA -0.276 61.044 61.300 0.033 0.000 1.302 346 I CB 0.459 38.518 38.000 0.099 0.000 1.401 346 I HN 0.228 nan 8.210 nan 0.000 0.485 347 V N 7.423 127.347 119.914 0.017 0.000 2.540 347 V HA 0.399 4.525 4.120 0.011 0.000 0.302 347 V C 0.226 176.333 176.094 0.023 0.000 1.035 347 V CA -0.993 61.319 62.300 0.021 0.000 0.873 347 V CB 2.234 34.055 31.823 -0.003 0.000 0.992 347 V HN 0.623 nan 8.190 nan 0.000 0.428 348 K N 5.109 125.546 120.400 0.061 0.000 2.098 348 K HA 0.532 4.859 4.320 0.011 0.000 0.258 348 K C -2.460 174.175 176.600 0.058 0.000 0.973 348 K CA -1.615 54.715 56.287 0.071 0.000 0.898 348 K CB 1.331 33.897 32.500 0.110 0.000 1.057 348 K HN 0.441 nan 8.250 nan 0.000 0.447 349 P HA 0.077 nan 4.420 nan 0.000 0.272 349 P C -0.848 176.361 177.300 -0.152 0.000 1.230 349 P CA -0.124 62.942 63.100 -0.056 0.000 0.788 349 P CB 0.673 32.307 31.700 -0.111 0.000 0.949 350 N N -0.470 118.071 118.700 -0.265 0.000 3.339 350 N HA 0.264 5.010 4.740 0.011 0.000 0.275 350 N C -1.741 173.317 175.510 -0.754 0.000 1.514 350 N CA -0.406 52.340 53.050 -0.507 0.000 0.879 350 N CB 0.676 38.806 38.487 -0.594 0.000 1.557 350 N HN 0.215 nan 8.380 nan 0.000 0.524 351 Y N 0.387 120.338 120.300 -0.583 0.000 2.352 351 Y HA 0.590 5.146 4.550 0.010 0.000 0.339 351 Y C -0.323 175.175 175.900 -0.670 0.000 0.992 351 Y CA -0.403 57.453 58.100 -0.406 0.000 1.100 351 Y CB 1.069 39.352 38.460 -0.295 0.000 1.192 351 Y HN 0.260 nan 8.280 nan 0.000 0.458 352 F N 0.764 120.737 119.950 0.038 0.000 2.598 352 F HA 0.493 5.026 4.527 0.011 0.000 0.327 352 F C -0.781 175.050 175.800 0.053 0.000 1.057 352 F CA -1.407 56.563 58.000 -0.050 0.000 0.957 352 F CB 1.018 40.005 39.000 -0.022 0.000 1.278 352 F HN 0.267 nan 8.300 nan 0.000 0.484 353 Y N 1.194 121.651 120.300 0.261 0.000 2.301 353 Y HA 0.410 4.966 4.550 0.010 0.000 0.328 353 Y C 0.040 176.029 175.900 0.149 0.000 1.242 353 Y CA -1.119 57.080 58.100 0.164 0.000 1.323 353 Y CB 0.685 39.209 38.460 0.106 0.000 1.266 353 Y HN 0.439 nan 8.280 nan 0.000 0.527 354 Q N 0.192 120.159 119.800 0.279 0.000 2.421 354 Q HA 0.434 4.780 4.340 0.011 0.000 0.280 354 Q C -1.642 174.385 176.000 0.046 0.000 1.085 354 Q CA -1.268 54.624 55.803 0.149 0.000 0.807 354 Q CB 2.036 30.859 28.738 0.141 0.000 1.405 354 Q HN 0.415 nan 8.270 nan 0.000 0.419 355 D N 1.860 122.255 120.400 -0.008 0.000 2.455 355 D HA 0.063 4.710 4.640 0.011 0.000 0.241 355 D C -0.543 175.645 176.300 -0.187 0.000 1.138 355 D CA 0.361 54.304 54.000 -0.094 0.000 0.877 355 D CB 0.746 41.494 40.800 -0.086 0.000 1.187 355 D HN 0.278 nan 8.370 nan 0.000 0.451 356 K N 3.362 123.568 120.400 -0.323 0.000 2.339 356 K HA 0.116 4.442 4.320 0.011 0.000 0.286 356 K C -1.508 174.701 176.600 -0.652 0.000 1.050 356 K CA -1.266 54.658 56.287 -0.604 0.000 0.956 356 K CB 0.909 32.828 32.500 -0.969 0.000 0.990 356 K HN 0.118 nan 8.250 nan 0.000 0.475 357 P HA -0.164 nan 4.420 nan 0.000 0.218 357 P C -0.293 176.627 177.300 -0.633 0.000 1.148 357 P CA 1.233 63.950 63.100 -0.638 0.000 0.822 357 P CB 0.046 31.186 31.700 -0.933 0.000 0.784 358 Y N -1.538 118.337 120.300 -0.709 0.000 2.421 358 Y HA 0.425 4.982 4.550 0.011 0.000 0.366 358 Y C 0.884 176.662 175.900 -0.203 0.000 1.360 358 Y CA -1.551 56.308 58.100 -0.402 0.000 1.663 358 Y CB -0.512 37.769 38.460 -0.299 0.000 1.677 358 Y HN -0.166 nan 8.280 nan 0.000 0.584 359 E N 0.000 120.221 120.200 0.036 0.000 2.725 359 E HA 0.000 4.357 4.350 0.011 0.000 0.291 359 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 359 E CB 0.000 29.608 29.700 -0.153 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440