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 3mp4_1_A DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.001 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 29 L N 2.869 124.092 121.223 0.000 0.000 2.399 29 L HA 0.484 4.824 4.340 0.001 0.000 0.266 29 L C -1.762 175.111 176.870 0.004 0.000 1.114 29 L CA -1.765 53.076 54.840 0.001 0.000 0.804 29 L CB 0.354 42.413 42.059 0.001 0.000 1.146 29 L HN 0.491 nan 8.230 nan 0.000 0.451 30 P HA 0.124 nan 4.420 nan 0.000 0.274 30 P C -0.483 176.826 177.300 0.015 0.000 1.237 30 P CA -0.492 62.614 63.100 0.011 0.000 0.793 30 P CB 1.014 32.722 31.700 0.013 0.000 0.977 31 K N 0.762 121.173 120.400 0.018 0.000 2.365 31 K HA 0.026 4.346 4.320 0.001 0.000 0.197 31 K C 1.048 177.679 176.600 0.052 0.000 1.042 31 K CA 0.882 57.184 56.287 0.025 0.000 0.987 31 K CB 0.136 32.643 32.500 0.013 0.000 0.779 31 K HN 0.605 nan 8.250 nan 0.000 0.484 32 R N -0.432 120.103 120.500 0.057 0.000 2.668 32 R HA 0.533 4.874 4.340 0.001 0.000 0.272 32 R C -1.096 175.244 176.300 0.068 0.000 1.019 32 R CA -0.743 55.418 56.100 0.101 0.000 0.894 32 R CB 1.378 31.767 30.300 0.148 0.000 1.228 32 R HN -0.279 nan 8.270 nan 0.000 0.460 33 V N 1.601 121.551 119.914 0.059 0.000 2.680 33 V HA 0.403 4.524 4.120 0.001 0.000 0.309 33 V C -0.314 175.795 176.094 0.025 0.000 1.052 33 V CA -0.927 61.391 62.300 0.029 0.000 0.908 33 V CB 2.178 34.004 31.823 0.005 0.000 1.001 33 V HN 0.650 nan 8.190 nan 0.000 0.431 34 K N 4.802 125.216 120.400 0.024 0.000 2.268 34 K HA 0.517 4.837 4.320 0.001 0.000 0.276 34 K C -0.896 175.703 176.600 -0.002 0.000 1.080 34 K CA -0.383 55.915 56.287 0.019 0.000 0.910 34 K CB 0.621 33.142 32.500 0.036 0.000 1.163 34 K HN 0.605 nan 8.250 nan 0.000 0.465 35 I N 4.385 124.942 120.570 -0.021 0.000 2.371 35 I HA 0.095 4.265 4.170 0.001 0.000 0.290 35 I C -0.127 175.967 176.117 -0.037 0.000 1.028 35 I CA -0.806 60.474 61.300 -0.034 0.000 1.345 35 I CB 1.603 39.574 38.000 -0.048 0.000 1.407 35 I HN 0.183 nan 8.210 nan 0.000 0.501 36 V N 6.004 125.896 119.914 -0.038 0.000 2.328 36 V HA 0.159 4.279 4.120 0.001 0.000 0.278 36 V C 0.121 176.178 176.094 -0.061 0.000 1.021 36 V CA -0.581 61.697 62.300 -0.036 0.000 0.838 36 V CB 1.304 33.121 31.823 -0.010 0.000 0.999 36 V HN 0.643 nan 8.190 nan 0.000 0.447 37 E N 4.359 124.523 120.200 -0.059 0.000 2.223 37 E HA 0.259 4.610 4.350 0.001 0.000 0.282 37 E C 0.410 176.979 176.600 -0.052 0.000 1.046 37 E CA -0.176 56.186 56.400 -0.063 0.000 0.857 37 E CB 1.492 31.160 29.700 -0.054 0.000 1.055 37 E HN 0.512 nan 8.360 nan 0.000 0.409 38 V N 2.363 122.232 119.914 -0.074 0.000 3.477 38 V HA 0.414 4.535 4.120 0.001 0.000 0.297 38 V C 1.444 177.515 176.094 -0.038 0.000 1.433 38 V CA 0.615 62.882 62.300 -0.054 0.000 1.052 38 V CB 0.221 31.997 31.823 -0.079 0.000 0.895 38 V HN 0.604 nan 8.190 nan 0.000 0.438 39 G N 2.498 111.275 108.800 -0.039 0.000 2.529 39 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 39 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 39 G C 0.186 175.083 174.900 -0.004 0.000 1.177 39 G CA 1.690 46.776 45.100 -0.023 0.000 0.773 39 G HN 0.634 nan 8.290 nan 0.000 0.573 40 P HA 0.010 nan 4.420 nan 0.000 0.226 40 P C 1.420 178.730 177.300 0.016 0.000 1.153 40 P CA 1.235 64.348 63.100 0.022 0.000 0.777 40 P CB 0.179 31.903 31.700 0.040 0.000 0.794 41 M N 0.233 119.840 119.600 0.010 0.000 2.935 41 M HA 0.151 4.632 4.480 0.001 0.000 0.213 41 M C 1.637 177.931 176.300 -0.011 0.000 1.427 41 M CA 1.563 56.865 55.300 0.003 0.000 1.367 41 M CB -1.153 31.452 32.600 0.009 0.000 1.038 41 M HN -0.371 nan 8.290 nan 0.000 0.547 42 D N -0.283 120.107 120.400 -0.017 0.000 2.144 42 D HA -0.039 4.602 4.640 0.001 0.000 0.199 42 D C 1.849 178.155 176.300 0.010 0.000 0.984 42 D CA 1.896 55.893 54.000 -0.006 0.000 0.834 42 D CB -0.495 40.328 40.800 0.038 0.000 0.955 42 D HN 0.571 nan 8.370 nan 0.000 0.465 43 G N 0.065 108.863 108.800 -0.004 0.000 2.434 43 G HA2 -0.186 3.775 3.960 0.001 0.000 0.214 43 G HA3 -0.186 3.775 3.960 0.001 0.000 0.214 43 G C 1.465 176.364 174.900 -0.001 0.000 1.202 43 G CA 0.496 45.593 45.100 -0.006 0.000 0.788 43 G HN 0.259 nan 8.290 nan 0.000 0.539 44 L N 0.752 121.974 121.223 -0.002 0.000 2.079 44 L HA -0.070 4.270 4.340 0.001 0.000 0.210 44 L C 2.856 179.726 176.870 -0.000 0.000 1.081 44 L CA 1.834 56.672 54.840 -0.003 0.000 0.752 44 L CB -0.941 41.117 42.059 -0.001 0.000 0.896 44 L HN 0.411 nan 8.230 nan 0.000 0.433 45 Q N -0.252 119.549 119.800 0.003 0.000 2.124 45 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 45 Q C 0.880 176.886 176.000 0.010 0.000 0.977 45 Q CA 1.818 57.625 55.803 0.006 0.000 0.850 45 Q CB -0.012 28.727 28.738 0.001 0.000 0.901 45 Q HN 0.575 nan 8.270 nan 0.000 0.429 46 N N 0.636 119.345 118.700 0.016 0.000 2.378 46 N HA 0.062 4.803 4.740 0.001 0.000 0.243 46 N C -1.206 174.311 175.510 0.012 0.000 1.137 46 N CA -0.198 52.865 53.050 0.022 0.000 0.862 46 N CB 0.580 39.101 38.487 0.056 0.000 1.116 46 N HN 0.111 nan 8.380 nan 0.000 0.499 47 E N 0.106 120.307 120.200 0.001 0.000 2.183 47 E HA 0.269 4.620 4.350 0.001 0.000 0.271 47 E C 0.327 176.920 176.600 -0.011 0.000 0.919 47 E CA -0.596 55.799 56.400 -0.007 0.000 0.781 47 E CB 0.978 30.671 29.700 -0.013 0.000 1.140 47 E HN -0.173 nan 8.360 nan 0.000 0.402 48 K N 1.548 121.939 120.400 -0.014 0.000 1.987 48 K HA -0.041 4.280 4.320 0.001 0.000 0.216 48 K C 0.409 176.998 176.600 -0.018 0.000 1.051 48 K CA 1.381 57.658 56.287 -0.016 0.000 0.942 48 K CB -0.271 32.219 32.500 -0.018 0.000 0.722 48 K HN 0.433 nan 8.250 nan 0.000 0.444 49 N N 0.527 119.214 118.700 -0.023 0.000 2.445 49 N HA 0.238 4.978 4.740 0.001 0.000 0.264 49 N C 0.038 175.531 175.510 -0.027 0.000 1.227 49 N CA -0.307 52.727 53.050 -0.027 0.000 0.963 49 N CB 0.586 39.053 38.487 -0.034 0.000 1.188 49 N HN 0.202 nan 8.380 nan 0.000 0.491 50 I N -2.553 118.000 120.570 -0.028 0.000 2.797 50 I HA 0.695 4.865 4.170 0.001 0.000 0.307 50 I C -0.180 175.916 176.117 -0.035 0.000 1.033 50 I CA -1.198 60.085 61.300 -0.027 0.000 1.071 50 I CB 1.912 39.899 38.000 -0.022 0.000 1.255 50 I HN 0.176 nan 8.210 nan 0.000 0.445 51 V N 0.994 120.888 119.914 -0.033 0.000 2.864 51 V HA 0.674 4.795 4.120 0.001 0.000 0.314 51 V C 0.437 176.517 176.094 -0.023 0.000 1.073 51 V CA -0.407 61.871 62.300 -0.037 0.000 0.956 51 V CB 1.175 32.969 31.823 -0.048 0.000 1.023 51 V HN 1.062 nan 8.190 nan 0.000 0.435 52 S N 2.171 117.861 115.700 -0.017 0.000 2.580 52 S HA 0.074 4.545 4.470 0.001 0.000 0.261 52 S C 1.125 175.724 174.600 -0.002 0.000 1.366 52 S CA 0.610 58.804 58.200 -0.010 0.000 0.996 52 S CB 0.392 63.591 63.200 -0.003 0.000 0.902 52 S HN 0.974 nan 8.310 nan 0.000 0.566 53 T N 2.730 117.278 114.554 -0.010 0.000 2.746 53 T HA 0.003 4.354 4.350 0.001 0.000 0.267 53 T C -0.787 173.920 174.700 0.012 0.000 1.039 53 T CA 1.477 63.571 62.100 -0.011 0.000 1.142 53 T CB -1.400 67.451 68.868 -0.027 0.000 0.866 53 T HN 0.665 nan 8.240 nan 0.000 0.444 54 P HA 0.010 nan 4.420 nan 0.000 0.217 54 P C 1.671 179.023 177.300 0.086 0.000 1.150 54 P CA 0.732 63.857 63.100 0.040 0.000 0.832 54 P CB -0.272 31.451 31.700 0.038 0.000 0.787 55 V N 1.247 121.227 119.914 0.110 0.000 2.295 55 V HA -0.246 3.875 4.120 0.001 0.000 0.246 55 V C 2.617 178.829 176.094 0.197 0.000 1.049 55 V CA 1.974 64.398 62.300 0.207 0.000 1.024 55 V CB -1.163 30.713 31.823 0.089 0.000 0.648 55 V HN 0.150 nan 8.190 nan 0.000 0.447 56 K N -0.208 120.249 120.400 0.096 0.000 2.063 56 K HA -0.149 4.172 4.320 0.001 0.000 0.208 56 K C 2.072 178.712 176.600 0.067 0.000 1.048 56 K CA 1.748 58.079 56.287 0.074 0.000 0.928 56 K CB -0.378 32.140 32.500 0.029 0.000 0.713 56 K HN 0.402 nan 8.250 nan 0.000 0.442 57 I N 1.284 121.881 120.570 0.045 0.000 2.179 57 I HA -0.310 3.861 4.170 0.001 0.000 0.242 57 I C 2.637 178.761 176.117 0.012 0.000 1.088 57 I CA 1.293 62.604 61.300 0.019 0.000 1.357 57 I CB -0.256 37.747 38.000 0.005 0.000 1.051 57 I HN 0.187 nan 8.210 nan 0.000 0.409 58 K N 1.118 121.529 120.400 0.019 0.000 2.026 58 K HA -0.241 4.080 4.320 0.001 0.000 0.208 58 K C 2.230 178.769 176.600 -0.102 0.000 1.048 58 K CA 1.486 57.722 56.287 -0.085 0.000 0.929 58 K CB -0.191 32.210 32.500 -0.164 0.000 0.713 58 K HN 0.120 nan 8.250 nan 0.000 0.439 59 L N 1.574 122.845 121.223 0.080 0.000 2.012 59 L HA -0.168 4.173 4.340 0.001 0.000 0.210 59 L C 1.922 178.812 176.870 0.034 0.000 1.073 59 L CA 1.730 56.647 54.840 0.129 0.000 0.748 59 L CB -0.362 41.827 42.059 0.217 0.000 0.891 59 L HN 0.280 nan 8.230 nan 0.000 0.431 60 I N -0.357 120.232 120.570 0.032 0.000 2.226 60 I HA -0.256 3.915 4.170 0.001 0.000 0.245 60 I C 2.058 178.162 176.117 -0.022 0.000 1.100 60 I CA 1.312 62.628 61.300 0.026 0.000 1.374 60 I CB -0.641 37.386 38.000 0.045 0.000 1.057 60 I HN 0.284 nan 8.210 nan 0.000 0.413 61 D N 0.699 121.074 120.400 -0.041 0.000 2.117 61 D HA -0.173 4.468 4.640 0.001 0.000 0.197 61 D C 2.300 178.520 176.300 -0.132 0.000 0.987 61 D CA 1.368 55.332 54.000 -0.060 0.000 0.829 61 D CB -0.178 40.624 40.800 0.003 0.000 0.961 61 D HN 0.296 nan 8.370 nan 0.000 0.460 62 M N -0.179 119.350 119.600 -0.118 0.000 2.213 62 M HA -0.100 4.380 4.480 0.001 0.000 0.263 62 M C 2.085 178.314 176.300 -0.117 0.000 1.062 62 M CA 0.888 56.115 55.300 -0.121 0.000 1.105 62 M CB -0.078 32.439 32.600 -0.138 0.000 1.385 62 M HN 0.032 nan 8.290 nan 0.000 0.417 63 L N -1.176 119.983 121.223 -0.106 0.000 2.109 63 L HA -0.129 4.211 4.340 0.001 0.000 0.207 63 L C 2.532 179.284 176.870 -0.196 0.000 1.086 63 L CA 0.809 55.586 54.840 -0.105 0.000 0.760 63 L CB -0.594 41.432 42.059 -0.056 0.000 0.910 63 L HN 0.200 nan 8.230 nan 0.000 0.437 64 S N -0.181 115.321 115.700 -0.329 0.000 2.368 64 S HA -0.206 4.265 4.470 0.001 0.000 0.225 64 S C 1.846 176.021 174.600 -0.707 0.000 1.030 64 S CA 1.323 59.125 58.200 -0.664 0.000 0.999 64 S CB -0.219 62.202 63.200 -1.297 0.000 0.844 64 S HN 0.427 nan 8.310 nan 0.000 0.459 65 E N 1.154 121.035 120.200 -0.531 0.000 2.153 65 E HA -0.062 4.289 4.350 0.001 0.000 0.194 65 E C 2.075 178.632 176.600 -0.072 0.000 0.988 65 E CA 0.891 57.203 56.400 -0.146 0.000 0.811 65 E CB -0.199 29.496 29.700 -0.008 0.000 0.746 65 E HN 0.525 nan 8.360 nan 0.000 0.466 66 A N -0.126 122.632 122.820 -0.105 0.000 2.168 66 A HA 0.118 4.439 4.320 0.001 0.000 0.215 66 A C 1.816 179.365 177.584 -0.058 0.000 1.152 66 A CA 1.135 53.135 52.037 -0.062 0.000 0.716 66 A CB -0.289 18.676 19.000 -0.059 0.000 0.794 66 A HN 0.381 nan 8.150 nan 0.000 0.465 67 G N -2.148 106.605 108.800 -0.078 0.000 2.179 67 G HA2 -0.153 3.808 3.960 0.001 0.000 0.220 67 G HA3 -0.153 3.808 3.960 0.001 0.000 0.220 67 G C 0.008 174.865 174.900 -0.071 0.000 0.990 67 G CA -0.049 45.021 45.100 -0.051 0.000 0.646 67 G HN 0.264 nan 8.290 nan 0.000 0.517 68 L N 2.189 123.353 121.223 -0.099 0.000 2.525 68 L HA 0.229 4.569 4.340 0.001 0.000 0.278 68 L C 2.075 178.878 176.870 -0.111 0.000 1.218 68 L CA 1.530 56.311 54.840 -0.098 0.000 0.878 68 L CB 0.807 42.805 42.059 -0.103 0.000 1.127 68 L HN 0.521 nan 8.230 nan 0.000 0.492 69 S N 2.171 117.819 115.700 -0.086 0.000 2.478 69 S HA 0.057 4.528 4.470 0.001 0.000 0.222 69 S C 0.468 174.982 174.600 -0.143 0.000 1.008 69 S CA 0.130 58.278 58.200 -0.086 0.000 0.928 69 S CB 0.263 63.445 63.200 -0.030 0.000 0.781 69 S HN 0.492 nan 8.310 nan 0.000 0.518 70 V N 0.461 120.293 119.914 -0.136 0.000 2.668 70 V HA 0.687 4.807 4.120 0.001 0.000 0.304 70 V C -1.838 174.175 176.094 -0.135 0.000 1.071 70 V CA -1.206 61.002 62.300 -0.154 0.000 0.894 70 V CB 1.725 33.514 31.823 -0.057 0.000 1.008 70 V HN 0.365 nan 8.190 nan 0.000 0.425 71 I N 4.621 125.092 120.570 -0.165 0.000 2.468 71 I HA 0.455 4.626 4.170 0.001 0.000 0.284 71 I C -0.023 176.118 176.117 0.039 0.000 1.038 71 I CA -0.455 60.816 61.300 -0.049 0.000 1.083 71 I CB 1.918 39.920 38.000 0.002 0.000 1.223 71 I HN 0.717 nan 8.210 nan 0.000 0.443 72 E N 3.767 123.989 120.200 0.037 0.000 2.328 72 E HA 0.077 4.427 4.350 0.001 0.000 0.265 72 E C 0.406 177.062 176.600 0.093 0.000 1.057 72 E CA 0.186 56.625 56.400 0.065 0.000 0.916 72 E CB 0.933 30.653 29.700 0.032 0.000 0.993 72 E HN 0.589 nan 8.360 nan 0.000 0.446 73 T N 2.193 116.831 114.554 0.140 0.000 2.901 73 T HA 0.021 4.372 4.350 0.001 0.000 0.252 73 T C 0.637 175.390 174.700 0.089 0.000 1.035 73 T CA 0.758 62.941 62.100 0.137 0.000 1.142 73 T CB 0.333 69.314 68.868 0.188 0.000 0.869 73 T HN 0.528 nan 8.240 nan 0.000 0.442 74 T N -0.400 114.211 114.554 0.094 0.000 2.658 74 T HA 0.478 4.829 4.350 0.001 0.000 0.306 74 T C -2.047 172.687 174.700 0.057 0.000 1.544 74 T CA -0.538 61.588 62.100 0.042 0.000 0.991 74 T CB 1.332 70.190 68.868 -0.016 0.000 1.774 74 T HN 0.021 nan 8.240 nan 0.000 0.479 75 S N 0.275 115.975 115.700 -0.001 0.000 2.594 75 S HA 0.664 5.134 4.470 0.001 0.000 0.296 75 S C -1.469 173.041 174.600 -0.151 0.000 1.124 75 S CA -0.544 57.677 58.200 0.035 0.000 1.011 75 S CB 0.378 63.607 63.200 0.048 0.000 1.016 75 S HN 0.485 nan 8.310 nan 0.000 0.485 76 F N 4.612 124.471 119.950 -0.151 0.000 2.541 76 F HA 0.433 4.961 4.527 0.001 0.000 0.351 76 F C 0.360 176.018 175.800 -0.237 0.000 1.209 76 F CA -0.098 57.608 58.000 -0.490 0.000 1.277 76 F CB 0.805 39.627 39.000 -0.296 0.000 1.632 76 F HN 0.382 nan 8.300 nan 0.000 0.619 77 V N 1.158 121.013 119.914 -0.098 0.000 3.001 77 V HA 0.515 4.635 4.120 0.001 0.000 0.314 77 V C -0.032 176.105 176.094 0.073 0.000 1.099 77 V CA -0.771 61.593 62.300 0.107 0.000 0.989 77 V CB 2.188 34.147 31.823 0.226 0.000 1.040 77 V HN 0.331 nan 8.190 nan 0.000 0.434 78 S N 4.482 120.180 115.700 -0.003 0.000 2.563 78 S HA 0.157 4.627 4.470 0.001 0.000 0.294 78 S C -1.661 172.893 174.600 -0.078 0.000 1.279 78 S CA 0.207 58.273 58.200 -0.225 0.000 1.069 78 S CB 0.885 63.528 63.200 -0.927 0.000 0.828 78 S HN 0.744 nan 8.310 nan 0.000 0.497 79 P HA 0.004 nan 4.420 nan 0.000 0.221 79 P C 0.738 178.019 177.300 -0.030 0.000 1.150 79 P CA 1.016 64.108 63.100 -0.014 0.000 0.800 79 P CB 0.105 31.783 31.700 -0.037 0.000 0.787 80 K N -1.774 118.545 120.400 -0.136 0.000 2.283 80 K HA -0.109 4.212 4.320 0.001 0.000 0.202 80 K C 1.512 178.184 176.600 0.119 0.000 1.048 80 K CA 1.021 57.254 56.287 -0.089 0.000 0.948 80 K CB -0.292 32.071 32.500 -0.228 0.000 0.742 80 K HN 0.260 nan 8.250 nan 0.000 0.458 81 W N -0.031 121.298 121.300 0.048 0.000 2.728 81 W HA 0.175 4.836 4.660 0.001 0.000 0.270 81 W C 0.686 177.230 176.519 0.042 0.000 1.150 81 W CA -0.126 57.247 57.345 0.048 0.000 1.518 81 W CB -0.211 29.288 29.460 0.065 0.000 1.069 81 W HN -0.274 nan 8.180 nan 0.000 0.590 82 V N 4.433 124.507 119.914 0.267 0.000 2.380 82 V HA 0.305 4.426 4.120 0.001 0.000 0.268 82 V C -1.432 174.723 176.094 0.101 0.000 1.008 82 V CA -1.963 60.432 62.300 0.159 0.000 0.823 82 V CB 1.525 33.439 31.823 0.151 0.000 1.053 82 V HN -0.244 nan 8.190 nan 0.000 0.446 83 P HA -0.144 nan 4.420 nan 0.000 0.222 83 P C 0.808 178.114 177.300 0.011 0.000 1.147 83 P CA 1.075 64.193 63.100 0.030 0.000 0.790 83 P CB 0.418 32.133 31.700 0.024 0.000 0.780 84 Q N -1.207 118.604 119.800 0.018 0.000 2.436 84 Q HA 0.060 4.401 4.340 0.001 0.000 0.209 84 Q C 1.674 177.673 176.000 -0.002 0.000 0.965 84 Q CA 1.003 56.807 55.803 0.003 0.000 0.910 84 Q CB -0.463 28.279 28.738 0.006 0.000 0.980 84 Q HN 0.267 nan 8.270 nan 0.000 0.491 85 M N -1.006 118.603 119.600 0.015 0.000 2.405 85 M HA 0.302 4.783 4.480 0.001 0.000 0.292 85 M C 1.242 177.546 176.300 0.008 0.000 1.111 85 M CA 0.200 55.513 55.300 0.022 0.000 0.979 85 M CB 0.287 32.923 32.600 0.061 0.000 1.426 85 M HN 0.285 nan 8.290 nan 0.000 0.509 86 G N 1.864 110.631 108.800 -0.054 0.000 2.462 86 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 86 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 86 G C 0.694 175.341 174.900 -0.421 0.000 1.121 86 G CA 1.031 46.027 45.100 -0.173 0.000 0.758 86 G HN 0.589 nan 8.290 nan 0.000 0.559 87 D N 0.188 120.405 120.400 -0.305 0.000 2.434 87 D HA 0.056 4.697 4.640 0.001 0.000 0.232 87 D C 1.442 177.538 176.300 -0.341 0.000 1.166 87 D CA -0.138 53.676 54.000 -0.310 0.000 0.830 87 D CB -0.884 39.822 40.800 -0.157 0.000 0.960 87 D HN 0.579 nan 8.370 nan 0.000 0.497 88 H N -1.193 117.710 119.070 -0.278 0.000 2.390 88 H HA -0.134 4.423 4.556 0.001 0.000 0.298 88 H C 1.418 176.469 175.328 -0.462 0.000 1.106 88 H CA 1.948 57.694 56.048 -0.504 0.000 1.297 88 H CB -1.123 28.060 29.762 -0.965 0.000 1.375 88 H HN 0.026 nan 8.280 nan 0.000 0.509 89 T N 1.403 115.848 114.554 -0.181 0.000 2.668 89 T HA -0.166 4.185 4.350 0.001 0.000 0.262 89 T C 1.866 176.595 174.700 0.047 0.000 1.045 89 T CA 1.522 63.688 62.100 0.111 0.000 1.152 89 T CB -0.176 68.788 68.868 0.161 0.000 0.864 89 T HN 0.710 nan 8.240 nan 0.000 0.419 90 E N 1.574 121.753 120.200 -0.034 0.000 2.110 90 E HA -0.099 4.252 4.350 0.001 0.000 0.193 90 E C 2.292 178.880 176.600 -0.020 0.000 0.988 90 E CA 0.969 57.355 56.400 -0.024 0.000 0.804 90 E CB -0.963 28.709 29.700 -0.046 0.000 0.745 90 E HN 0.345 nan 8.360 nan 0.000 0.458 91 V N 1.627 121.518 119.914 -0.039 0.000 2.295 91 V HA -0.240 3.881 4.120 0.001 0.000 0.246 91 V C 2.556 178.648 176.094 -0.003 0.000 1.049 91 V CA 1.713 63.998 62.300 -0.025 0.000 1.024 91 V CB -0.620 31.182 31.823 -0.035 0.000 0.648 91 V HN 0.193 nan 8.190 nan 0.000 0.447 92 L N 0.137 121.383 121.223 0.037 0.000 2.083 92 L HA -0.135 4.205 4.340 0.001 0.000 0.209 92 L C 2.279 179.164 176.870 0.025 0.000 1.083 92 L CA 1.946 56.829 54.840 0.072 0.000 0.752 92 L CB -0.676 41.517 42.059 0.224 0.000 0.899 92 L HN 0.212 nan 8.230 nan 0.000 0.433 93 K N -0.942 119.481 120.400 0.038 0.000 2.228 93 K HA 0.054 4.374 4.320 0.001 0.000 0.202 93 K C 1.832 178.423 176.600 -0.015 0.000 1.051 93 K CA 0.863 57.159 56.287 0.014 0.000 0.960 93 K CB -0.336 32.181 32.500 0.029 0.000 0.743 93 K HN 0.511 nan 8.250 nan 0.000 0.458 94 G N 1.733 110.521 108.800 -0.020 0.000 2.683 94 G HA2 0.051 4.012 3.960 0.001 0.000 0.213 94 G HA3 0.051 4.012 3.960 0.001 0.000 0.213 94 G C 0.768 175.644 174.900 -0.040 0.000 1.142 94 G CA -0.227 44.858 45.100 -0.026 0.000 0.793 94 G HN 0.251 nan 8.290 nan 0.000 0.534 95 I N -1.548 118.977 120.570 -0.074 0.000 2.720 95 I HA 0.404 4.575 4.170 0.001 0.000 0.287 95 I C -0.286 175.763 176.117 -0.114 0.000 1.090 95 I CA -0.892 60.346 61.300 -0.105 0.000 1.384 95 I CB 0.736 38.618 38.000 -0.196 0.000 1.420 95 I HN -0.085 nan 8.210 nan 0.000 0.575 96 Q N 3.753 123.537 119.800 -0.026 0.000 2.314 96 Q HA 0.238 4.579 4.340 0.001 0.000 0.258 96 Q C -0.840 175.189 176.000 0.048 0.000 0.954 96 Q CA -0.513 55.329 55.803 0.065 0.000 0.890 96 Q CB 0.869 29.758 28.738 0.252 0.000 1.210 96 Q HN 0.393 nan 8.270 nan 0.000 0.410 97 K N 3.195 123.621 120.400 0.044 0.000 2.231 97 K HA 0.224 4.545 4.320 0.001 0.000 0.255 97 K C -0.761 176.041 176.600 0.336 0.000 1.108 97 K CA -0.242 56.118 56.287 0.122 0.000 0.997 97 K CB -0.108 32.428 32.500 0.060 0.000 1.549 97 K HN 0.388 nan 8.250 nan 0.000 0.419 98 F N 2.711 122.808 119.950 0.244 0.000 2.563 98 F HA 0.092 4.619 4.527 0.001 0.000 0.363 98 F C -1.388 174.497 175.800 0.142 0.000 1.123 98 F CA -1.767 56.333 58.000 0.167 0.000 1.307 98 F CB -0.260 38.839 39.000 0.165 0.000 1.115 98 F HN 0.269 nan 8.300 nan 0.000 0.592 99 P HA 0.175 nan 4.420 nan 0.000 0.267 99 P C 0.585 177.960 177.300 0.125 0.000 1.205 99 P CA 0.994 64.166 63.100 0.121 0.000 0.765 99 P CB 0.546 32.280 31.700 0.055 0.000 0.828 100 G N 2.660 111.513 108.800 0.089 0.000 2.184 100 G HA2 -0.256 3.705 3.960 0.001 0.000 0.264 100 G HA3 -0.256 3.705 3.960 0.001 0.000 0.264 100 G C 0.200 175.116 174.900 0.028 0.000 0.975 100 G CA -0.248 44.885 45.100 0.055 0.000 0.642 100 G HN 0.493 nan 8.290 nan 0.000 0.536 101 I N 0.893 121.483 120.570 0.034 0.000 2.385 101 I HA 0.304 4.474 4.170 0.001 0.000 0.294 101 I C 0.064 176.009 176.117 -0.288 0.000 0.988 101 I CA -0.730 60.490 61.300 -0.134 0.000 1.265 101 I CB 1.326 39.228 38.000 -0.163 0.000 1.388 101 I HN 0.078 nan 8.210 nan 0.000 0.480 102 N N 4.649 123.127 118.700 -0.370 0.000 2.443 102 N HA 0.386 5.126 4.740 0.001 0.000 0.295 102 N C -1.407 173.794 175.510 -0.516 0.000 1.076 102 N CA -0.427 52.450 53.050 -0.288 0.000 0.919 102 N CB 1.062 39.489 38.487 -0.101 0.000 1.176 102 N HN 0.398 nan 8.380 nan 0.000 0.487 103 Y N 0.936 121.270 120.300 0.056 0.000 2.638 103 Y HA 0.315 4.865 4.550 0.001 0.000 0.367 103 Y C -2.173 173.772 175.900 0.076 0.000 1.001 103 Y CA -2.133 56.003 58.100 0.060 0.000 1.133 103 Y CB 0.267 38.764 38.460 0.062 0.000 1.199 103 Y HN 0.399 nan 8.280 nan 0.000 0.642 104 P HA 0.159 nan 4.420 nan 0.000 0.271 104 P C -0.363 177.038 177.300 0.167 0.000 1.218 104 P CA 0.122 63.312 63.100 0.150 0.000 0.780 104 P CB 2.151 33.928 31.700 0.129 0.000 0.901 105 V N 0.384 120.408 119.914 0.183 0.000 2.914 105 V HA 0.502 4.622 4.120 0.001 0.000 0.314 105 V C -0.376 175.851 176.094 0.222 0.000 1.084 105 V CA -1.351 61.085 62.300 0.226 0.000 0.963 105 V CB 1.618 33.659 31.823 0.363 0.000 1.025 105 V HN 0.170 nan 8.190 nan 0.000 0.432 106 L N 3.255 124.608 121.223 0.217 0.000 2.349 106 L HA 0.654 4.995 4.340 0.001 0.000 0.275 106 L C 0.815 177.873 176.870 0.315 0.000 1.115 106 L CA 0.728 55.709 54.840 0.236 0.000 0.820 106 L CB 1.581 43.730 42.059 0.151 0.000 1.135 106 L HN 1.074 nan 8.230 nan 0.000 0.445 107 T N 0.171 114.931 114.554 0.343 0.000 3.077 107 T HA 0.342 4.693 4.350 0.001 0.000 0.359 107 T C -1.876 173.035 174.700 0.351 0.000 1.108 107 T CA -1.340 60.961 62.100 0.334 0.000 1.170 107 T CB 1.219 70.281 68.868 0.323 0.000 1.045 107 T HN 0.406 nan 8.240 nan 0.000 0.505 108 P HA -0.114 nan 4.420 nan 0.000 0.216 108 P C 0.075 177.492 177.300 0.195 0.000 1.150 108 P CA 1.201 64.485 63.100 0.305 0.000 0.837 108 P CB 0.085 32.072 31.700 0.479 0.000 0.786 109 N N -2.420 116.417 118.700 0.228 0.000 2.831 109 N HA 0.183 4.924 4.740 0.001 0.000 0.276 109 N C 0.431 176.058 175.510 0.194 0.000 1.416 109 N CA -0.909 52.250 53.050 0.181 0.000 0.799 109 N CB -0.177 38.412 38.487 0.170 0.000 1.554 109 N HN -0.292 nan 8.380 nan 0.000 0.541 110 L N 0.188 121.500 121.223 0.147 0.000 2.079 110 L HA 0.043 4.384 4.340 0.001 0.000 0.210 110 L C 1.607 178.600 176.870 0.203 0.000 1.081 110 L CA 1.940 56.876 54.840 0.161 0.000 0.752 110 L CB -0.769 41.344 42.059 0.090 0.000 0.896 110 L HN 0.663 nan 8.230 nan 0.000 0.433 111 K N -0.893 119.597 120.400 0.150 0.000 2.057 111 K HA -0.055 4.266 4.320 0.001 0.000 0.206 111 K C 2.027 178.700 176.600 0.121 0.000 1.050 111 K CA 1.181 57.539 56.287 0.119 0.000 0.935 111 K CB -0.728 31.826 32.500 0.089 0.000 0.715 111 K HN 0.507 nan 8.250 nan 0.000 0.439 112 G N 0.908 109.799 108.800 0.153 0.000 2.418 112 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 112 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 112 G C 1.376 176.322 174.900 0.076 0.000 1.158 112 G CA 0.539 45.731 45.100 0.153 0.000 0.771 112 G HN 0.283 nan 8.290 nan 0.000 0.545 113 F N 1.543 121.495 119.950 0.003 0.000 2.134 113 F HA -0.030 4.497 4.527 0.001 0.000 0.299 113 F C 2.608 178.343 175.800 -0.109 0.000 1.097 113 F CA 2.055 60.025 58.000 -0.051 0.000 1.264 113 F CB -0.061 38.946 39.000 0.013 0.000 1.001 113 F HN 0.251 nan 8.300 nan 0.000 0.479 114 E N 0.205 120.410 120.200 0.008 0.000 2.106 114 E HA -0.170 4.181 4.350 0.001 0.000 0.192 114 E C 2.343 178.817 176.600 -0.211 0.000 0.984 114 E CA 0.920 57.262 56.400 -0.096 0.000 0.806 114 E CB -0.357 29.381 29.700 0.064 0.000 0.750 114 E HN 0.532 nan 8.360 nan 0.000 0.458 115 A N 1.328 124.042 122.820 -0.176 0.000 1.930 115 A HA -0.041 4.280 4.320 0.001 0.000 0.217 115 A C 2.356 179.608 177.584 -0.554 0.000 1.175 115 A CA 1.446 53.389 52.037 -0.156 0.000 0.627 115 A CB -0.505 18.553 19.000 0.096 0.000 0.815 115 A HN 0.286 nan 8.150 nan 0.000 0.443 116 A N -0.387 121.778 122.820 -1.091 0.000 1.877 116 A HA -0.005 4.315 4.320 0.001 0.000 0.216 116 A C 2.223 179.344 177.584 -0.771 0.000 1.186 116 A CA 1.809 52.883 52.037 -1.604 0.000 0.620 116 A CB -1.001 17.246 19.000 -1.254 0.000 0.822 116 A HN 0.386 nan 8.150 nan 0.000 0.443 117 V N -0.008 119.500 119.914 -0.677 0.000 2.287 117 V HA -0.267 3.853 4.120 0.001 0.000 0.248 117 V C 3.013 178.940 176.094 -0.278 0.000 1.053 117 V CA 1.986 63.999 62.300 -0.478 0.000 1.027 117 V CB -1.295 30.205 31.823 -0.538 0.000 0.646 117 V HN 0.607 nan 8.190 nan 0.000 0.447 118 A N -0.324 122.352 122.820 -0.242 0.000 2.125 118 A HA 0.038 4.358 4.320 0.001 0.000 0.219 118 A C 2.106 179.642 177.584 -0.081 0.000 1.156 118 A CA 1.715 53.678 52.037 -0.122 0.000 0.671 118 A CB -0.452 18.500 19.000 -0.080 0.000 0.794 118 A HN 0.622 nan 8.150 nan 0.000 0.459 119 A N -2.264 120.488 122.820 -0.114 0.000 2.308 119 A HA 0.463 4.783 4.320 0.001 0.000 0.217 119 A C 1.600 179.176 177.584 -0.013 0.000 1.216 119 A CA 1.022 53.056 52.037 -0.004 0.000 0.864 119 A CB -0.554 18.533 19.000 0.146 0.000 0.902 119 A HN 1.750 nan 8.150 nan 0.000 0.499 120 G N -1.634 107.124 108.800 -0.070 0.000 2.176 120 G HA2 0.113 4.073 3.960 0.001 0.000 0.232 120 G HA3 0.113 4.073 3.960 0.001 0.000 0.232 120 G C 0.523 175.397 174.900 -0.042 0.000 0.986 120 G CA 0.082 45.157 45.100 -0.043 0.000 0.643 120 G HN 1.615 nan 8.290 nan 0.000 0.522 121 A N -0.038 122.726 122.820 -0.094 0.000 2.565 121 A HA 0.556 4.876 4.320 0.001 0.000 0.237 121 A C 1.160 178.714 177.584 -0.050 0.000 1.053 121 A CA 1.516 53.514 52.037 -0.065 0.000 0.755 121 A CB 0.204 19.102 19.000 -0.169 0.000 0.980 121 A HN 0.505 nan 8.150 nan 0.000 0.506 122 K N 0.244 120.655 120.400 0.017 0.000 2.391 122 K HA 0.163 4.484 4.320 0.001 0.000 0.197 122 K C 0.278 176.902 176.600 0.041 0.000 1.087 122 K CA 0.451 56.752 56.287 0.023 0.000 1.012 122 K CB 0.703 33.229 32.500 0.043 0.000 0.925 122 K HN 0.822 nan 8.250 nan 0.000 0.547 123 E N 1.262 121.502 120.200 0.068 0.000 2.308 123 E HA 0.256 4.606 4.350 0.001 0.000 0.275 123 E C -1.488 175.191 176.600 0.131 0.000 0.890 123 E CA -0.808 55.655 56.400 0.106 0.000 0.754 123 E CB 2.062 31.829 29.700 0.112 0.000 1.207 123 E HN -0.046 nan 8.360 nan 0.000 0.426 124 V N 0.436 120.455 119.914 0.175 0.000 3.046 124 V HA 0.809 4.930 4.120 0.001 0.000 0.316 124 V C -0.925 175.277 176.094 0.180 0.000 1.104 124 V CA -0.651 61.765 62.300 0.192 0.000 1.006 124 V CB 1.857 33.850 31.823 0.283 0.000 1.058 124 V HN 0.404 nan 8.190 nan 0.000 0.440 125 V N 3.744 123.760 119.914 0.170 0.000 2.588 125 V HA 0.590 4.710 4.120 0.001 0.000 0.304 125 V C -0.184 175.997 176.094 0.143 0.000 1.042 125 V CA -0.360 62.013 62.300 0.121 0.000 0.877 125 V CB 1.479 33.366 31.823 0.107 0.000 0.996 125 V HN 1.000 nan 8.190 nan 0.000 0.425 126 I N 1.985 122.548 120.570 -0.012 0.000 2.603 126 I HA 0.849 5.020 4.170 0.001 0.000 0.300 126 I C -1.066 174.931 176.117 -0.199 0.000 1.017 126 I CA -0.671 60.536 61.300 -0.156 0.000 1.098 126 I CB 2.080 39.791 38.000 -0.481 0.000 1.279 126 I HN 0.557 nan 8.210 nan 0.000 0.437 127 F N 2.385 122.207 119.950 -0.214 0.000 2.529 127 F HA 0.982 5.510 4.527 0.001 0.000 0.320 127 F C 0.002 175.952 175.800 0.250 0.000 1.118 127 F CA -0.777 57.230 58.000 0.012 0.000 0.915 127 F CB 1.138 40.221 39.000 0.138 0.000 1.161 127 F HN 0.734 nan 8.300 nan 0.000 0.445 128 G N 0.500 109.568 108.800 0.447 0.000 3.222 128 G HA2 0.890 4.851 3.960 0.001 0.000 0.263 128 G HA3 0.890 4.851 3.960 0.001 0.000 0.263 128 G C -1.913 173.183 174.900 0.326 0.000 1.312 128 G CA -0.717 44.644 45.100 0.435 0.000 0.934 128 G HN 1.204 nan 8.290 nan 0.000 0.577 129 A N -2.249 120.691 122.820 0.200 0.000 2.606 129 A HA 0.747 5.067 4.320 0.001 0.000 0.293 129 A C 0.149 177.773 177.584 0.067 0.000 1.082 129 A CA 0.310 52.399 52.037 0.087 0.000 0.685 129 A CB 1.243 20.309 19.000 0.110 0.000 1.284 129 A HN 1.934 nan 8.150 nan 0.000 0.408 130 A N 0.225 123.048 122.820 0.005 0.000 2.337 130 A HA 0.544 4.865 4.320 0.001 0.000 0.227 130 A C 0.777 178.377 177.584 0.026 0.000 1.259 130 A CA 0.895 52.948 52.037 0.026 0.000 0.870 130 A CB -0.446 18.550 19.000 -0.007 0.000 0.927 130 A HN 1.521 nan 8.150 nan 0.000 0.497 131 S N -0.349 115.379 115.700 0.047 0.000 2.605 131 S HA 0.352 4.823 4.470 0.001 0.000 0.308 131 S C 0.578 175.259 174.600 0.136 0.000 1.113 131 S CA -0.562 57.692 58.200 0.090 0.000 1.049 131 S CB 0.762 64.029 63.200 0.112 0.000 1.001 131 S HN 0.318 nan 8.310 nan 0.000 0.480 132 E N 3.367 123.623 120.200 0.093 0.000 2.051 132 E HA -0.109 4.241 4.350 0.001 0.000 0.192 132 E C 1.638 178.277 176.600 0.064 0.000 0.991 132 E CA 0.980 57.421 56.400 0.068 0.000 0.799 132 E CB -0.225 29.499 29.700 0.040 0.000 0.748 132 E HN 0.596 nan 8.360 nan 0.000 0.449 133 L N 0.188 121.456 121.223 0.075 0.000 2.083 133 L HA -0.135 4.206 4.340 0.001 0.000 0.209 133 L C 2.252 179.114 176.870 -0.012 0.000 1.083 133 L CA 1.282 56.130 54.840 0.013 0.000 0.752 133 L CB -0.785 41.307 42.059 0.056 0.000 0.899 133 L HN 0.070 nan 8.230 nan 0.000 0.433 134 F N -0.357 119.622 119.950 0.049 0.000 2.186 134 F HA -0.207 4.320 4.527 0.001 0.000 0.299 134 F C 2.337 178.159 175.800 0.037 0.000 1.090 134 F CA 1.827 59.894 58.000 0.112 0.000 1.307 134 F CB -0.327 38.756 39.000 0.137 0.000 1.019 134 F HN 0.032 nan 8.300 nan 0.000 0.489 135 T N 0.199 114.889 114.554 0.228 0.000 2.777 135 T HA -0.161 4.190 4.350 0.001 0.000 0.266 135 T C 1.919 176.604 174.700 -0.025 0.000 1.040 135 T CA 1.511 63.684 62.100 0.121 0.000 1.141 135 T CB -0.204 68.721 68.868 0.095 0.000 0.868 135 T HN 0.198 nan 8.240 nan 0.000 0.444 136 K N 1.030 121.396 120.400 -0.057 0.000 2.097 136 K HA -0.022 4.299 4.320 0.001 0.000 0.206 136 K C 2.191 178.695 176.600 -0.160 0.000 1.049 136 K CA 1.067 57.293 56.287 -0.101 0.000 0.933 136 K CB -0.046 32.399 32.500 -0.093 0.000 0.717 136 K HN 0.246 nan 8.250 nan 0.000 0.442 137 K N 0.305 120.556 120.400 -0.249 0.000 2.486 137 K HA 0.026 4.347 4.320 0.001 0.000 0.194 137 K C 0.714 177.168 176.600 -0.242 0.000 1.033 137 K CA 0.495 56.604 56.287 -0.297 0.000 1.004 137 K CB 0.240 32.435 32.500 -0.508 0.000 0.798 137 K HN 0.098 nan 8.250 nan 0.000 0.495 138 N N 0.485 119.056 118.700 -0.216 0.000 2.197 138 N HA 0.179 4.919 4.740 0.001 0.000 0.228 138 N C 0.461 175.916 175.510 -0.091 0.000 1.212 138 N CA 0.340 53.301 53.050 -0.148 0.000 0.883 138 N CB 0.982 39.382 38.487 -0.144 0.000 1.107 138 N HN 0.222 nan 8.380 nan 0.000 0.519 139 I N -5.196 115.308 120.570 -0.109 0.000 3.331 139 I HA 0.059 4.230 4.170 0.001 0.000 0.380 139 I C -0.278 175.777 176.117 -0.104 0.000 0.924 139 I CA -0.279 60.956 61.300 -0.107 0.000 0.991 139 I CB -0.937 37.010 38.000 -0.088 0.000 3.277 139 I HN -0.226 nan 8.210 nan 0.000 0.916 140 N N 1.461 120.099 118.700 -0.102 0.000 2.672 140 N HA -0.218 4.522 4.740 0.001 0.000 0.247 140 N C 0.520 175.985 175.510 -0.076 0.000 1.137 140 N CA 1.367 54.364 53.050 -0.088 0.000 0.825 140 N CB -0.792 37.645 38.487 -0.082 0.000 1.165 140 N HN 0.838 nan 8.380 nan 0.000 0.578 141 C N -0.747 118.505 119.300 -0.081 0.000 2.391 141 C HA 0.804 5.264 4.460 0.001 0.000 0.339 141 C C 1.276 176.228 174.990 -0.063 0.000 1.205 141 C CA -0.709 58.261 59.018 -0.080 0.000 1.937 141 C CB 1.308 28.979 27.740 -0.115 0.000 2.341 141 C HN 0.336 nan 8.230 nan 0.000 0.516 142 S N 2.000 117.672 115.700 -0.047 0.000 2.633 142 S HA 0.333 4.804 4.470 0.001 0.000 0.257 142 S C 0.932 175.519 174.600 -0.022 0.000 1.265 142 S CA -0.452 57.736 58.200 -0.022 0.000 0.980 142 S CB 0.096 63.291 63.200 -0.008 0.000 1.017 142 S HN 0.748 nan 8.310 nan 0.000 0.577 143 I N 0.255 120.836 120.570 0.018 0.000 2.315 143 I HA -0.105 4.066 4.170 0.001 0.000 0.248 143 I C 2.814 178.999 176.117 0.114 0.000 1.117 143 I CA 1.640 62.964 61.300 0.040 0.000 1.404 143 I CB -0.500 37.563 38.000 0.105 0.000 1.071 143 I HN 0.742 nan 8.210 nan 0.000 0.419 144 E N 1.455 121.726 120.200 0.119 0.000 2.072 144 E HA -0.217 4.134 4.350 0.001 0.000 0.191 144 E C 1.952 178.605 176.600 0.088 0.000 0.985 144 E CA 1.443 57.934 56.400 0.153 0.000 0.801 144 E CB 0.018 29.752 29.700 0.058 0.000 0.750 144 E HN 0.460 nan 8.360 nan 0.000 0.452 145 E N -0.185 120.009 120.200 -0.010 0.000 2.106 145 E HA -0.149 4.202 4.350 0.001 0.000 0.192 145 E C 2.095 178.581 176.600 -0.191 0.000 0.984 145 E CA 1.237 57.592 56.400 -0.075 0.000 0.806 145 E CB -0.201 29.452 29.700 -0.080 0.000 0.750 145 E HN 0.337 nan 8.360 nan 0.000 0.458 146 S N 0.726 116.258 115.700 -0.280 0.000 2.419 146 S HA -0.160 4.311 4.470 0.001 0.000 0.235 146 S C 1.766 175.773 174.600 -0.988 0.000 1.019 146 S CA 0.798 58.630 58.200 -0.612 0.000 0.982 146 S CB -0.566 62.332 63.200 -0.504 0.000 0.789 146 S HN 0.202 nan 8.310 nan 0.000 0.490 147 F N 1.813 121.537 119.950 -0.377 0.000 2.502 147 F HA 0.126 4.654 4.527 0.001 0.000 0.298 147 F C 2.879 178.569 175.800 -0.184 0.000 1.111 147 F CA 0.673 58.555 58.000 -0.197 0.000 1.445 147 F CB -0.226 38.715 39.000 -0.099 0.000 1.081 147 F HN 0.246 nan 8.300 nan 0.000 0.558 148 Q N 0.005 119.760 119.800 -0.076 0.000 2.083 148 Q HA -0.145 4.196 4.340 0.001 0.000 0.198 148 Q C 2.182 178.117 176.000 -0.109 0.000 0.969 148 Q CA 1.135 56.903 55.803 -0.059 0.000 0.838 148 Q CB -0.065 28.632 28.738 -0.068 0.000 0.900 148 Q HN 0.388 nan 8.270 nan 0.000 0.436 149 R N -0.484 119.851 120.500 -0.275 0.000 2.148 149 R HA -0.073 4.268 4.340 0.001 0.000 0.227 149 R C 1.846 178.082 176.300 -0.107 0.000 1.103 149 R CA 1.126 57.074 56.100 -0.253 0.000 0.983 149 R CB -0.071 29.991 30.300 -0.397 0.000 0.874 149 R HN 0.267 nan 8.270 nan 0.000 0.451 150 F N 0.214 120.165 119.950 0.001 0.000 2.416 150 F HA -0.082 4.445 4.527 0.001 0.000 0.296 150 F C 2.291 178.114 175.800 0.039 0.000 1.099 150 F CA 0.076 58.101 58.000 0.041 0.000 1.427 150 F CB -0.074 39.012 39.000 0.144 0.000 1.079 150 F HN 0.069 nan 8.300 nan 0.000 0.536 151 D N 1.217 121.737 120.400 0.201 0.000 2.104 151 D HA -0.217 4.424 4.640 0.001 0.000 0.194 151 D C 2.300 178.624 176.300 0.041 0.000 0.994 151 D CA 1.471 55.538 54.000 0.111 0.000 0.830 151 D CB 0.062 40.902 40.800 0.067 0.000 0.959 151 D HN 0.265 nan 8.370 nan 0.000 0.452 152 A N 0.876 123.704 122.820 0.013 0.000 1.902 152 A HA -0.143 4.178 4.320 0.001 0.000 0.217 152 A C 2.490 180.009 177.584 -0.107 0.000 1.181 152 A CA 1.074 53.093 52.037 -0.030 0.000 0.623 152 A CB -0.731 18.256 19.000 -0.022 0.000 0.818 152 A HN 0.341 nan 8.150 nan 0.000 0.443 153 I N -0.502 119.993 120.570 -0.125 0.000 2.179 153 I HA -0.270 3.901 4.170 0.001 0.000 0.242 153 I C 2.396 178.272 176.117 -0.402 0.000 1.088 153 I CA 1.204 62.278 61.300 -0.378 0.000 1.357 153 I CB -0.380 37.494 38.000 -0.209 0.000 1.051 153 I HN 0.283 nan 8.210 nan 0.000 0.409 154 L N 0.269 121.413 121.223 -0.132 0.000 2.083 154 L HA -0.231 4.109 4.340 0.001 0.000 0.209 154 L C 2.537 179.364 176.870 -0.071 0.000 1.083 154 L CA 1.334 56.136 54.840 -0.063 0.000 0.752 154 L CB -0.429 41.656 42.059 0.044 0.000 0.899 154 L HN 0.124 nan 8.230 nan 0.000 0.433 155 K N 0.031 120.390 120.400 -0.068 0.000 2.025 155 K HA -0.059 4.262 4.320 0.001 0.000 0.207 155 K C 2.144 178.712 176.600 -0.053 0.000 1.049 155 K CA 1.429 57.691 56.287 -0.043 0.000 0.933 155 K CB -0.600 31.883 32.500 -0.028 0.000 0.714 155 K HN 0.240 nan 8.250 nan 0.000 0.438 156 A N 0.498 123.246 122.820 -0.121 0.000 1.972 156 A HA -0.050 4.271 4.320 0.001 0.000 0.219 156 A C 2.256 179.852 177.584 0.019 0.000 1.169 156 A CA 1.871 53.867 52.037 -0.069 0.000 0.635 156 A CB -0.727 18.194 19.000 -0.132 0.000 0.810 156 A HN 0.291 nan 8.150 nan 0.000 0.446 157 A N -0.925 121.820 122.820 -0.124 0.000 1.929 157 A HA -0.117 4.204 4.320 0.001 0.000 0.216 157 A C 2.103 179.757 177.584 0.116 0.000 1.176 157 A CA 1.414 53.533 52.037 0.138 0.000 0.628 157 A CB -0.403 18.624 19.000 0.044 0.000 0.816 157 A HN 0.620 nan 8.150 nan 0.000 0.444 158 Q N -0.278 119.549 119.800 0.045 0.000 2.079 158 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 158 Q C 2.390 178.418 176.000 0.047 0.000 0.974 158 Q CA 1.669 57.496 55.803 0.040 0.000 0.840 158 Q CB -0.142 28.607 28.738 0.018 0.000 0.898 158 Q HN 0.644 nan 8.270 nan 0.000 0.430 159 S N 0.676 116.405 115.700 0.048 0.000 2.399 159 S HA -0.125 4.346 4.470 0.001 0.000 0.231 159 S C 1.797 176.436 174.600 0.064 0.000 1.022 159 S CA 1.092 59.321 58.200 0.049 0.000 0.983 159 S CB -0.075 63.154 63.200 0.048 0.000 0.803 159 S HN 0.449 nan 8.310 nan 0.000 0.480 160 A N 0.545 123.425 122.820 0.101 0.000 2.275 160 A HA 0.285 4.606 4.320 0.001 0.000 0.212 160 A C 0.726 178.354 177.584 0.074 0.000 1.201 160 A CA -0.051 52.044 52.037 0.098 0.000 0.843 160 A CB -0.520 18.572 19.000 0.155 0.000 0.873 160 A HN 0.586 nan 8.150 nan 0.000 0.492 161 N N -1.187 117.554 118.700 0.068 0.000 2.776 161 N HA -0.129 4.612 4.740 0.001 0.000 0.249 161 N C -0.861 174.680 175.510 0.052 0.000 1.111 161 N CA 0.324 53.401 53.050 0.046 0.000 0.711 161 N CB -0.862 37.640 38.487 0.027 0.000 1.065 161 N HN 0.516 nan 8.380 nan 0.000 0.556 162 I N 0.917 121.544 120.570 0.096 0.000 2.377 162 I HA 0.191 4.362 4.170 0.001 0.000 0.293 162 I C 0.607 176.790 176.117 0.111 0.000 0.987 162 I CA -0.447 60.918 61.300 0.107 0.000 1.185 162 I CB 1.735 39.838 38.000 0.172 0.000 1.341 162 I HN -0.017 nan 8.210 nan 0.000 0.455 163 S N 4.488 120.225 115.700 0.063 0.000 2.572 163 S HA 0.332 4.803 4.470 0.001 0.000 0.279 163 S C -0.228 174.484 174.600 0.186 0.000 1.341 163 S CA -0.486 57.748 58.200 0.057 0.000 1.043 163 S CB 1.051 64.182 63.200 -0.115 0.000 0.887 163 S HN 0.343 nan 8.310 nan 0.000 0.516 164 V N 3.623 123.702 119.914 0.275 0.000 2.525 164 V HA 0.459 4.580 4.120 0.001 0.000 0.299 164 V C -0.001 176.242 176.094 0.248 0.000 1.034 164 V CA -0.775 61.670 62.300 0.242 0.000 0.863 164 V CB 1.585 33.498 31.823 0.151 0.000 0.999 164 V HN 0.769 nan 8.190 nan 0.000 0.423 165 R N 2.371 122.956 120.500 0.142 0.000 2.474 165 R HA 0.732 5.072 4.340 0.001 0.000 0.295 165 R C 0.224 176.425 176.300 -0.166 0.000 0.980 165 R CA -0.214 55.842 56.100 -0.073 0.000 0.934 165 R CB 1.751 32.020 30.300 -0.052 0.000 1.101 165 R HN 0.908 nan 8.270 nan 0.000 0.469 166 G N 1.605 110.218 108.800 -0.311 0.000 2.434 166 G HA2 0.358 4.319 3.960 0.001 0.000 0.330 166 G HA3 0.358 4.319 3.960 0.001 0.000 0.330 166 G C -1.974 172.671 174.900 -0.425 0.000 1.155 166 G CA -0.321 44.378 45.100 -0.667 0.000 0.917 166 G HN 0.591 nan 8.290 nan 0.000 0.493 167 Y N 0.866 120.781 120.300 -0.641 0.000 2.396 167 Y HA 0.488 5.039 4.550 0.001 0.000 0.332 167 Y C -1.038 174.789 175.900 -0.121 0.000 1.034 167 Y CA -0.859 57.086 58.100 -0.258 0.000 1.057 167 Y CB 2.140 40.540 38.460 -0.100 0.000 1.220 167 Y HN 0.409 nan 8.280 nan 0.000 0.440 168 V N 6.470 126.054 119.914 -0.549 0.000 2.293 168 V HA 0.334 4.455 4.120 0.001 0.000 0.275 168 V C -0.024 175.740 176.094 -0.549 0.000 1.021 168 V CA -0.488 61.654 62.300 -0.265 0.000 0.815 168 V CB 0.731 32.517 31.823 -0.062 0.000 1.025 168 V HN 0.844 nan 8.190 nan 0.000 0.448 169 S N 3.114 118.620 115.700 -0.324 0.000 2.632 169 S HA 0.282 4.753 4.470 0.001 0.000 0.267 169 S C 0.967 175.324 174.600 -0.406 0.000 1.276 169 S CA 0.074 58.068 58.200 -0.343 0.000 0.998 169 S CB 0.981 64.088 63.200 -0.156 0.000 0.953 169 S HN 2.301 nan 8.310 nan 0.000 0.547 170 C N -0.947 118.081 119.300 -0.453 0.000 4.365 170 C HA -0.139 4.322 4.460 0.001 0.000 0.299 170 C C 1.469 176.319 174.990 -0.234 0.000 1.409 170 C CA -0.241 58.545 59.018 -0.386 0.000 2.007 170 C CB -3.170 24.269 27.740 -0.502 0.000 1.264 170 C HN 1.490 nan 8.230 nan 0.000 0.777 171 A N -0.063 122.631 122.820 -0.210 0.000 2.067 171 A HA 0.286 4.606 4.320 0.001 0.000 0.219 171 A C 1.875 179.394 177.584 -0.108 0.000 1.158 171 A CA 1.726 53.676 52.037 -0.146 0.000 0.661 171 A CB -0.231 18.677 19.000 -0.154 0.000 0.801 171 A HN 1.072 nan 8.150 nan 0.000 0.452 172 L N -1.482 119.673 121.223 -0.113 0.000 2.959 172 L HA 0.450 4.791 4.340 0.001 0.000 0.259 172 L C 0.649 177.459 176.870 -0.100 0.000 1.185 172 L CA 0.228 55.015 54.840 -0.088 0.000 0.998 172 L CB 0.180 42.197 42.059 -0.070 0.000 1.337 172 L HN 0.457 nan 8.230 nan 0.000 0.555 173 G N -0.303 108.426 108.800 -0.118 0.000 2.329 173 G HA2 0.114 4.075 3.960 0.001 0.000 0.308 173 G HA3 0.114 4.075 3.960 0.001 0.000 0.308 173 G C -1.914 172.897 174.900 -0.149 0.000 1.587 173 G CA -0.564 44.466 45.100 -0.117 0.000 0.978 173 G HN -0.058 nan 8.290 nan 0.000 0.685 174 C N 3.270 122.500 119.300 -0.116 0.000 2.507 174 C HA 0.885 5.346 4.460 0.001 0.000 0.319 174 C C -1.020 173.897 174.990 -0.121 0.000 1.208 174 C CA -1.680 57.265 59.018 -0.121 0.000 1.619 174 C CB 1.771 29.505 27.740 -0.011 0.000 2.230 174 C HN 0.660 nan 8.230 nan 0.000 0.492 175 P HA -0.072 nan 4.420 nan 0.000 0.225 175 P C 0.388 177.474 177.300 -0.357 0.000 1.148 175 P CA 1.650 64.544 63.100 -0.343 0.000 0.779 175 P CB 0.062 31.453 31.700 -0.514 0.000 0.780 176 Y N -0.064 120.281 120.300 0.076 0.000 2.539 176 Y HA 0.220 4.771 4.550 0.001 0.000 0.284 176 Y C 2.490 178.414 175.900 0.039 0.000 1.134 176 Y CA 0.154 58.291 58.100 0.061 0.000 1.251 176 Y CB -0.407 38.093 38.460 0.067 0.000 1.260 176 Y HN -0.119 nan 8.280 nan 0.000 0.528 177 E N 0.322 120.634 120.200 0.187 0.000 2.400 177 E HA 0.234 4.585 4.350 0.001 0.000 0.195 177 E C 1.248 177.874 176.600 0.044 0.000 1.012 177 E CA 0.477 56.938 56.400 0.102 0.000 0.875 177 E CB 0.243 29.997 29.700 0.091 0.000 0.859 177 E HN 0.482 nan 8.360 nan 0.000 0.498 178 G N 2.140 110.950 108.800 0.016 0.000 2.498 178 G HA2 -0.326 3.635 3.960 0.001 0.000 0.251 178 G HA3 -0.326 3.635 3.960 0.001 0.000 0.251 178 G C -0.472 174.409 174.900 -0.031 0.000 1.170 178 G CA -0.293 44.796 45.100 -0.018 0.000 0.944 178 G HN 0.162 nan 8.290 nan 0.000 0.567 179 K N 0.192 120.572 120.400 -0.032 0.000 2.561 179 K HA 0.260 4.580 4.320 0.001 0.000 0.280 179 K C 0.145 176.729 176.600 -0.028 0.000 0.975 179 K CA 0.510 56.775 56.287 -0.036 0.000 1.024 179 K CB 0.253 32.735 32.500 -0.030 0.000 0.883 179 K HN 0.350 nan 8.250 nan 0.000 0.496 180 I N 1.512 122.060 120.570 -0.036 0.000 2.465 180 I HA 0.057 4.227 4.170 0.001 0.000 0.291 180 I C 0.343 176.443 176.117 -0.027 0.000 1.014 180 I CA -0.440 60.842 61.300 -0.030 0.000 1.093 180 I CB 1.740 39.712 38.000 -0.047 0.000 1.267 180 I HN 0.582 nan 8.210 nan 0.000 0.431 181 S N 7.124 122.814 115.700 -0.017 0.000 2.549 181 S HA 0.210 4.681 4.470 0.001 0.000 0.283 181 S C -1.570 173.019 174.600 -0.018 0.000 1.320 181 S CA -0.622 57.568 58.200 -0.016 0.000 1.058 181 S CB 0.966 64.161 63.200 -0.009 0.000 0.882 181 S HN 0.374 nan 8.310 nan 0.000 0.498 182 P HA -0.049 nan 4.420 nan 0.000 0.214 182 P C 1.506 178.796 177.300 -0.016 0.000 1.163 182 P CA 1.814 64.901 63.100 -0.021 0.000 0.883 182 P CB -0.119 31.569 31.700 -0.021 0.000 0.788 183 A N -0.323 122.489 122.820 -0.014 0.000 1.958 183 A HA -0.292 4.029 4.320 0.001 0.000 0.221 183 A C 2.255 179.835 177.584 -0.007 0.000 1.178 183 A CA 2.406 54.437 52.037 -0.011 0.000 0.642 183 A CB -1.209 17.785 19.000 -0.010 0.000 0.816 183 A HN 0.067 nan 8.150 nan 0.000 0.453 184 K N -0.222 120.176 120.400 -0.004 0.000 2.057 184 K HA -0.031 4.290 4.320 0.001 0.000 0.206 184 K C 1.681 178.289 176.600 0.013 0.000 1.050 184 K CA 1.737 58.028 56.287 0.006 0.000 0.935 184 K CB -0.677 31.827 32.500 0.007 0.000 0.715 184 K HN 0.217 nan 8.250 nan 0.000 0.439 185 V N 1.014 120.929 119.914 0.002 0.000 2.343 185 V HA -0.217 3.904 4.120 0.001 0.000 0.247 185 V C 2.360 178.463 176.094 0.015 0.000 1.051 185 V CA 1.897 64.200 62.300 0.004 0.000 1.036 185 V CB -1.008 30.802 31.823 -0.022 0.000 0.654 185 V HN 0.447 nan 8.190 nan 0.000 0.451 186 A N -0.037 122.783 122.820 0.001 0.000 1.883 186 A HA -0.310 4.011 4.320 0.001 0.000 0.217 186 A C 2.311 179.898 177.584 0.006 0.000 1.186 186 A CA 2.185 54.220 52.037 -0.002 0.000 0.624 186 A CB -0.577 18.416 19.000 -0.013 0.000 0.822 186 A HN 0.659 nan 8.150 nan 0.000 0.444 187 E N 0.177 120.378 120.200 0.001 0.000 2.058 187 E HA -0.184 4.166 4.350 0.001 0.000 0.194 187 E C 1.994 178.583 176.600 -0.019 0.000 0.997 187 E CA 2.347 58.738 56.400 -0.015 0.000 0.801 187 E CB -0.313 29.377 29.700 -0.016 0.000 0.746 187 E HN 0.543 nan 8.360 nan 0.000 0.450 188 V N -0.999 118.943 119.914 0.046 0.000 2.427 188 V HA -0.163 3.957 4.120 0.001 0.000 0.248 188 V C 2.255 178.454 176.094 0.175 0.000 1.051 188 V CA 2.052 64.431 62.300 0.132 0.000 1.048 188 V CB -1.174 30.791 31.823 0.235 0.000 0.666 188 V HN 0.183 nan 8.190 nan 0.000 0.456 189 T N 0.596 115.256 114.554 0.176 0.000 2.746 189 T HA -0.175 4.175 4.350 0.001 0.000 0.267 189 T C 1.875 176.687 174.700 0.186 0.000 1.039 189 T CA 2.185 64.420 62.100 0.225 0.000 1.142 189 T CB -0.356 68.571 68.868 0.099 0.000 0.866 189 T HN 0.545 nan 8.240 nan 0.000 0.444 190 K N 1.611 122.061 120.400 0.083 0.000 2.097 190 K HA -0.073 4.248 4.320 0.001 0.000 0.206 190 K C 2.135 178.773 176.600 0.062 0.000 1.049 190 K CA 1.459 57.794 56.287 0.080 0.000 0.933 190 K CB -0.265 32.246 32.500 0.019 0.000 0.717 190 K HN 0.076 nan 8.250 nan 0.000 0.442 191 K N -0.178 120.167 120.400 -0.093 0.000 2.026 191 K HA -0.029 4.292 4.320 0.001 0.000 0.208 191 K C 1.859 178.377 176.600 -0.136 0.000 1.048 191 K CA 1.757 57.839 56.287 -0.341 0.000 0.929 191 K CB -0.582 31.320 32.500 -0.996 0.000 0.713 191 K HN 0.233 nan 8.250 nan 0.000 0.439 192 F N -0.959 119.067 119.950 0.126 0.000 2.134 192 F HA -0.216 4.311 4.527 0.001 0.000 0.299 192 F C 2.196 178.085 175.800 0.148 0.000 1.097 192 F CA 1.374 59.504 58.000 0.217 0.000 1.264 192 F CB -0.327 38.797 39.000 0.207 0.000 1.001 192 F HN 0.134 nan 8.300 nan 0.000 0.479 193 Y N 0.737 121.167 120.300 0.217 0.000 2.163 193 Y HA -0.283 4.268 4.550 0.001 0.000 0.288 193 Y C 2.729 178.677 175.900 0.081 0.000 1.136 193 Y CA 1.599 59.769 58.100 0.118 0.000 1.147 193 Y CB -0.427 38.078 38.460 0.074 0.000 0.987 193 Y HN 0.048 nan 8.280 nan 0.000 0.509 194 S N -0.409 115.325 115.700 0.057 0.000 2.447 194 S HA -0.220 4.251 4.470 0.001 0.000 0.233 194 S C 1.906 176.468 174.600 -0.063 0.000 1.006 194 S CA 1.217 59.383 58.200 -0.057 0.000 0.957 194 S CB -0.545 62.655 63.200 -0.001 0.000 0.773 194 S HN 0.632 nan 8.310 nan 0.000 0.507 195 M N 0.707 120.306 119.600 -0.001 0.000 2.492 195 M HA 0.220 4.700 4.480 0.001 0.000 0.262 195 M C 1.510 177.830 176.300 0.033 0.000 1.090 195 M CA 1.073 56.394 55.300 0.035 0.000 1.110 195 M CB 0.167 32.841 32.600 0.123 0.000 1.407 195 M HN 0.649 nan 8.290 nan 0.000 0.470 196 G N -1.214 107.581 108.800 -0.009 0.000 2.485 196 G HA2 -0.165 3.796 3.960 0.001 0.000 0.181 196 G HA3 -0.165 3.796 3.960 0.001 0.000 0.181 196 G C -0.052 174.872 174.900 0.040 0.000 0.999 196 G CA -0.315 44.776 45.100 -0.014 0.000 0.721 196 G HN 0.370 nan 8.290 nan 0.000 0.486 197 C N 2.542 121.901 119.300 0.099 0.000 2.633 197 C HA 0.388 4.848 4.460 0.001 0.000 0.415 197 C C 1.880 176.964 174.990 0.157 0.000 1.393 197 C CA 0.630 59.724 59.018 0.128 0.000 1.700 197 C CB -1.396 26.399 27.740 0.092 0.000 2.541 197 C HN 0.573 nan 8.230 nan 0.000 0.603 198 Y N 0.748 121.102 120.300 0.090 0.000 2.516 198 Y HA 0.206 4.757 4.550 0.001 0.000 0.291 198 Y C 0.683 176.699 175.900 0.193 0.000 1.131 198 Y CA 0.588 58.769 58.100 0.135 0.000 1.281 198 Y CB -0.149 38.361 38.460 0.083 0.000 1.013 198 Y HN 0.745 nan 8.280 nan 0.000 0.554 199 E N 0.269 120.099 120.200 -0.618 0.000 2.352 199 E HA 0.557 4.908 4.350 0.001 0.000 0.280 199 E C -2.129 174.283 176.600 -0.314 0.000 0.930 199 E CA -0.950 55.137 56.400 -0.521 0.000 0.765 199 E CB 1.654 30.804 29.700 -0.918 0.000 1.219 199 E HN 0.141 nan 8.360 nan 0.000 0.434 200 I N 2.254 122.721 120.570 -0.172 0.000 2.499 200 I HA 0.251 4.422 4.170 0.001 0.000 0.288 200 I C -0.350 175.700 176.117 -0.112 0.000 1.048 200 I CA -0.421 60.793 61.300 -0.143 0.000 1.062 200 I CB 2.044 40.010 38.000 -0.057 0.000 1.238 200 I HN 0.313 nan 8.210 nan 0.000 0.426 201 S N 6.428 122.073 115.700 -0.092 0.000 2.475 201 S HA 0.637 5.107 4.470 0.001 0.000 0.281 201 S C -0.469 173.990 174.600 -0.236 0.000 1.198 201 S CA -0.529 57.647 58.200 -0.040 0.000 1.063 201 S CB 0.233 63.552 63.200 0.199 0.000 0.972 201 S HN 0.462 nan 8.310 nan 0.000 0.486 202 L N 5.123 126.242 121.223 -0.173 0.000 2.259 202 L HA 0.513 4.854 4.340 0.001 0.000 0.288 202 L C 0.900 177.635 176.870 -0.225 0.000 1.051 202 L CA -0.601 54.099 54.840 -0.234 0.000 0.824 202 L CB 0.897 42.885 42.059 -0.119 0.000 1.206 202 L HN 0.718 nan 8.230 nan 0.000 0.429 203 G N 0.942 109.475 108.800 -0.445 0.000 2.379 203 G HA2 0.283 4.244 3.960 0.001 0.000 0.327 203 G HA3 0.283 4.244 3.960 0.001 0.000 0.327 203 G C -0.960 173.850 174.900 -0.151 0.000 1.145 203 G CA -0.303 44.655 45.100 -0.237 0.000 0.905 203 G HN 0.525 nan 8.290 nan 0.000 0.466 204 D N 2.011 122.407 120.400 -0.005 0.000 2.494 204 D HA 0.186 4.827 4.640 0.001 0.000 0.217 204 D C 1.684 177.958 176.300 -0.044 0.000 1.153 204 D CA -0.360 53.624 54.000 -0.027 0.000 0.954 204 D CB 0.413 41.236 40.800 0.039 0.000 1.034 204 D HN 0.173 nan 8.370 nan 0.000 0.518 205 T N 2.920 117.354 114.554 -0.201 0.000 2.653 205 T HA -0.189 4.161 4.350 0.001 0.000 0.268 205 T C 1.742 176.153 174.700 -0.483 0.000 1.035 205 T CA 1.648 63.527 62.100 -0.370 0.000 1.154 205 T CB -0.108 68.512 68.868 -0.412 0.000 0.862 205 T HN 0.689 nan 8.240 nan 0.000 0.441 206 I N -1.759 118.665 120.570 -0.242 0.000 3.968 206 I HA 0.502 4.672 4.170 0.001 0.000 0.328 206 I C 1.543 177.707 176.117 0.078 0.000 1.290 206 I CA 0.172 61.422 61.300 -0.083 0.000 1.163 206 I CB -0.434 37.539 38.000 -0.046 0.000 1.024 206 I HN 0.314 nan 8.210 nan 0.000 0.413 207 G N 2.619 111.454 108.800 0.058 0.000 2.198 207 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 207 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 207 G C 0.762 175.716 174.900 0.089 0.000 1.025 207 G CA 0.568 45.774 45.100 0.177 0.000 0.769 207 G HN 0.664 nan 8.290 nan 0.000 0.507 208 V N -1.831 118.009 119.914 -0.123 0.000 3.573 208 V HA 0.527 4.648 4.120 0.001 0.000 0.270 208 V C 1.625 177.591 176.094 -0.213 0.000 1.221 208 V CA 0.792 62.866 62.300 -0.377 0.000 1.163 208 V CB -0.453 31.145 31.823 -0.374 0.000 0.847 208 V HN 1.135 nan 8.190 nan 0.000 0.468 209 G N 1.404 110.145 108.800 -0.098 0.000 2.544 209 G HA2 0.463 4.424 3.960 0.001 0.000 0.242 209 G HA3 0.463 4.424 3.960 0.001 0.000 0.242 209 G C 0.039 174.917 174.900 -0.037 0.000 1.247 209 G CA 0.689 45.752 45.100 -0.062 0.000 0.840 209 G HN 0.780 nan 8.290 nan 0.000 0.578 210 T N -0.723 113.810 114.554 -0.034 0.000 2.906 210 T HA 0.599 4.949 4.350 0.001 0.000 0.295 210 T C -1.700 172.992 174.700 -0.013 0.000 1.061 210 T CA -1.596 60.494 62.100 -0.018 0.000 1.000 210 T CB 2.682 71.535 68.868 -0.024 0.000 1.103 210 T HN 0.234 nan 8.240 nan 0.000 0.486 211 P HA -0.178 nan 4.420 nan 0.000 0.218 211 P C 1.680 178.974 177.300 -0.009 0.000 1.152 211 P CA 1.899 64.996 63.100 -0.004 0.000 0.857 211 P CB -0.526 31.175 31.700 0.001 0.000 0.787 212 G N 0.250 109.043 108.800 -0.012 0.000 2.404 212 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 212 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 212 G C 1.553 176.442 174.900 -0.019 0.000 1.174 212 G CA 0.463 45.554 45.100 -0.014 0.000 0.780 212 G HN 0.129 nan 8.290 nan 0.000 0.537 213 I N 0.777 121.332 120.570 -0.024 0.000 2.208 213 I HA -0.151 4.020 4.170 0.001 0.000 0.245 213 I C 2.621 178.721 176.117 -0.028 0.000 1.097 213 I CA 1.402 62.684 61.300 -0.030 0.000 1.363 213 I CB -1.006 36.970 38.000 -0.040 0.000 1.051 213 I HN 0.239 nan 8.210 nan 0.000 0.413 214 M N 1.152 120.738 119.600 -0.023 0.000 2.117 214 M HA -0.210 4.271 4.480 0.001 0.000 0.262 214 M C 2.249 178.538 176.300 -0.019 0.000 1.065 214 M CA 1.857 57.145 55.300 -0.020 0.000 1.114 214 M CB -0.596 31.998 32.600 -0.010 0.000 1.361 214 M HN 0.071 nan 8.290 nan 0.000 0.408 215 K N -0.353 120.038 120.400 -0.016 0.000 2.026 215 K HA -0.203 4.118 4.320 0.001 0.000 0.208 215 K C 1.480 178.069 176.600 -0.018 0.000 1.048 215 K CA 1.973 58.251 56.287 -0.015 0.000 0.929 215 K CB -0.302 32.191 32.500 -0.012 0.000 0.713 215 K HN 0.394 nan 8.250 nan 0.000 0.439 216 D N 0.688 121.076 120.400 -0.020 0.000 2.097 216 D HA -0.209 4.432 4.640 0.001 0.000 0.195 216 D C 1.887 178.172 176.300 -0.023 0.000 0.989 216 D CA 1.001 54.989 54.000 -0.020 0.000 0.827 216 D CB -0.196 40.592 40.800 -0.021 0.000 0.966 216 D HN 0.255 nan 8.370 nan 0.000 0.456 217 M N 0.722 120.306 119.600 -0.027 0.000 2.086 217 M HA -0.132 4.349 4.480 0.001 0.000 0.261 217 M C 2.151 178.432 176.300 -0.030 0.000 1.067 217 M CA 1.203 56.485 55.300 -0.031 0.000 1.116 217 M CB -0.589 31.988 32.600 -0.038 0.000 1.348 217 M HN -0.004 nan 8.290 nan 0.000 0.407 218 L N -0.567 120.639 121.223 -0.029 0.000 2.046 218 L HA -0.205 4.136 4.340 0.001 0.000 0.208 218 L C 2.700 179.552 176.870 -0.029 0.000 1.077 218 L CA 1.501 56.323 54.840 -0.030 0.000 0.747 218 L CB -0.962 41.081 42.059 -0.026 0.000 0.896 218 L HN 0.402 nan 8.230 nan 0.000 0.432 219 S N -0.186 115.499 115.700 -0.025 0.000 2.365 219 S HA -0.266 4.205 4.470 0.001 0.000 0.225 219 S C 2.090 176.675 174.600 -0.024 0.000 1.039 219 S CA 1.574 59.761 58.200 -0.023 0.000 1.033 219 S CB -0.115 63.074 63.200 -0.019 0.000 0.887 219 S HN 0.460 nan 8.310 nan 0.000 0.447 220 A N 0.580 123.386 122.820 -0.024 0.000 1.873 220 A HA 0.046 4.366 4.320 0.001 0.000 0.215 220 A C 2.364 179.931 177.584 -0.027 0.000 1.186 220 A CA 1.623 53.647 52.037 -0.023 0.000 0.616 220 A CB -1.019 17.969 19.000 -0.021 0.000 0.823 220 A HN 0.457 nan 8.150 nan 0.000 0.442 221 V N 0.099 119.994 119.914 -0.031 0.000 2.332 221 V HA -0.334 3.786 4.120 0.001 0.000 0.248 221 V C 2.595 178.657 176.094 -0.053 0.000 1.055 221 V CA 2.316 64.593 62.300 -0.038 0.000 1.038 221 V CB -0.781 31.018 31.823 -0.041 0.000 0.651 221 V HN 0.582 nan 8.190 nan 0.000 0.450 222 M N -0.740 118.830 119.600 -0.050 0.000 2.446 222 M HA -0.166 4.314 4.480 0.001 0.000 0.263 222 M C 2.244 178.514 176.300 -0.050 0.000 1.066 222 M CA 1.253 56.519 55.300 -0.056 0.000 1.087 222 M CB -0.339 32.234 32.600 -0.044 0.000 1.406 222 M HN 0.353 nan 8.290 nan 0.000 0.459 223 Q N 0.313 120.090 119.800 -0.038 0.000 2.119 223 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 223 Q C 1.654 177.634 176.000 -0.032 0.000 0.972 223 Q CA 1.208 56.993 55.803 -0.030 0.000 0.847 223 Q CB -0.159 28.566 28.738 -0.023 0.000 0.903 223 Q HN 0.568 nan 8.270 nan 0.000 0.433 224 E N -0.114 120.061 120.200 -0.041 0.000 2.307 224 E HA 0.106 4.456 4.350 0.001 0.000 0.195 224 E C 0.158 176.708 176.600 -0.082 0.000 0.975 224 E CA 0.177 56.553 56.400 -0.039 0.000 0.878 224 E CB 1.046 30.731 29.700 -0.026 0.000 0.845 224 E HN 0.014 nan 8.360 nan 0.000 0.488 225 V N 3.960 123.790 119.914 -0.140 0.000 2.588 225 V HA 0.259 4.380 4.120 0.001 0.000 0.304 225 V C -2.407 173.532 176.094 -0.258 0.000 1.042 225 V CA -2.104 60.015 62.300 -0.301 0.000 0.877 225 V CB 1.967 33.584 31.823 -0.343 0.000 0.996 225 V HN -0.033 nan 8.190 nan 0.000 0.425 226 P HA 0.039 nan 4.420 nan 0.000 0.266 226 P C 0.778 177.995 177.300 -0.139 0.000 1.195 226 P CA -0.183 62.820 63.100 -0.160 0.000 0.768 226 P CB 1.039 32.675 31.700 -0.107 0.000 0.838 227 L N 4.271 125.446 121.223 -0.079 0.000 2.051 227 L HA -0.252 4.089 4.340 0.001 0.000 0.214 227 L C 2.467 179.309 176.870 -0.046 0.000 1.076 227 L CA 2.522 57.327 54.840 -0.058 0.000 0.758 227 L CB -1.761 40.278 42.059 -0.033 0.000 0.890 227 L HN 0.525 nan 8.230 nan 0.000 0.433 228 A N -1.243 121.562 122.820 -0.025 0.000 2.076 228 A HA -0.051 4.270 4.320 0.001 0.000 0.220 228 A C 2.216 179.802 177.584 0.004 0.000 1.160 228 A CA 1.480 53.520 52.037 0.005 0.000 0.653 228 A CB -0.844 18.177 19.000 0.035 0.000 0.801 228 A HN 0.505 nan 8.150 nan 0.000 0.455 229 A N -1.415 121.380 122.820 -0.041 0.000 2.251 229 A HA 0.468 4.789 4.320 0.001 0.000 0.209 229 A C 0.343 177.869 177.584 -0.096 0.000 1.187 229 A CA 0.132 52.135 52.037 -0.055 0.000 0.823 229 A CB -0.156 18.764 19.000 -0.133 0.000 0.846 229 A HN 0.295 nan 8.150 nan 0.000 0.486 230 L N -0.334 120.840 121.223 -0.080 0.000 2.322 230 L HA 0.770 5.111 4.340 0.001 0.000 0.279 230 L C 0.305 177.146 176.870 -0.048 0.000 1.036 230 L CA -0.639 54.157 54.840 -0.072 0.000 0.807 230 L CB 1.072 43.090 42.059 -0.068 0.000 1.226 230 L HN 0.220 nan 8.230 nan 0.000 0.433 231 A N 2.599 125.393 122.820 -0.044 0.000 2.515 231 A HA 0.894 5.215 4.320 0.001 0.000 0.296 231 A C -1.437 176.147 177.584 -0.000 0.000 1.094 231 A CA -0.515 51.513 52.037 -0.014 0.000 0.718 231 A CB 1.898 20.895 19.000 -0.005 0.000 1.307 231 A HN 0.357 nan 8.150 nan 0.000 0.408 232 V N 0.847 120.778 119.914 0.028 0.000 2.735 232 V HA 0.484 4.605 4.120 0.001 0.000 0.310 232 V C -0.838 175.334 176.094 0.131 0.000 1.061 232 V CA -0.328 62.003 62.300 0.052 0.000 0.913 232 V CB 1.909 33.748 31.823 0.028 0.000 1.005 232 V HN 0.999 nan 8.190 nan 0.000 0.428 233 H N 3.419 122.517 119.070 0.046 0.000 2.917 233 H HA 0.465 5.022 4.556 0.001 0.000 0.279 233 H C -1.096 174.306 175.328 0.124 0.000 1.211 233 H CA -0.516 55.595 56.048 0.105 0.000 1.534 233 H CB 0.739 30.645 29.762 0.239 0.000 1.581 233 H HN 0.730 nan 8.280 nan 0.000 0.510 234 C N 4.191 123.656 119.300 0.274 0.000 2.273 234 C HA 0.269 4.730 4.460 0.001 0.000 0.328 234 C C 0.344 175.481 174.990 0.246 0.000 1.275 234 C CA -0.629 58.532 59.018 0.239 0.000 1.704 234 C CB -0.774 27.040 27.740 0.124 0.000 2.326 234 C HN 0.811 nan 8.230 nan 0.000 0.517 235 H N 0.552 119.725 119.070 0.172 0.000 2.551 235 H HA 0.188 4.744 4.556 0.001 0.000 0.358 235 H C 0.422 175.819 175.328 0.115 0.000 1.151 235 H CA 0.362 56.501 56.048 0.150 0.000 1.374 235 H CB 0.685 30.538 29.762 0.150 0.000 1.473 235 H HN 0.628 nan 8.280 nan 0.000 0.574 236 D N -0.016 120.494 120.400 0.184 0.000 2.424 236 D HA 0.059 4.699 4.640 0.001 0.000 0.220 236 D C 0.869 177.237 176.300 0.113 0.000 1.150 236 D CA 0.056 54.131 54.000 0.124 0.000 0.831 236 D CB 0.139 40.973 40.800 0.057 0.000 0.981 236 D HN 0.591 nan 8.370 nan 0.000 0.500 237 T N -0.479 114.172 114.554 0.161 0.000 2.760 237 T HA -0.229 4.122 4.350 0.001 0.000 0.269 237 T C 0.869 175.454 174.700 -0.192 0.000 1.047 237 T CA 1.360 63.477 62.100 0.028 0.000 1.139 237 T CB -0.233 68.707 68.868 0.120 0.000 0.855 237 T HN 0.376 nan 8.240 nan 0.000 0.471 238 Y N -0.297 120.031 120.300 0.046 0.000 2.612 238 Y HA 0.453 5.003 4.550 0.001 0.000 0.250 238 Y C 1.667 177.583 175.900 0.026 0.000 1.175 238 Y CA -0.349 57.769 58.100 0.030 0.000 1.205 238 Y CB 0.525 38.998 38.460 0.023 0.000 1.201 238 Y HN 0.258 nan 8.280 nan 0.000 0.532 239 G N 0.327 109.197 108.800 0.117 0.000 2.155 239 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 239 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 239 G C 0.856 175.807 174.900 0.085 0.000 0.983 239 G CA 0.460 45.607 45.100 0.079 0.000 0.676 239 G HN 0.347 nan 8.290 nan 0.000 0.528 240 Q N -0.744 119.123 119.800 0.111 0.000 2.282 240 Q HA 0.506 4.847 4.340 0.001 0.000 0.206 240 Q C 2.475 178.517 176.000 0.071 0.000 0.878 240 Q CA 0.877 56.730 55.803 0.082 0.000 0.944 240 Q CB 0.189 28.975 28.738 0.079 0.000 1.100 240 Q HN 0.764 nan 8.270 nan 0.000 0.509 241 A N 1.443 124.310 122.820 0.079 0.000 1.859 241 A HA -0.206 4.115 4.320 0.001 0.000 0.217 241 A C 2.041 179.653 177.584 0.045 0.000 1.198 241 A CA 1.499 53.577 52.037 0.068 0.000 0.629 241 A CB -0.635 18.401 19.000 0.061 0.000 0.830 241 A HN 0.323 nan 8.150 nan 0.000 0.446 242 L N -0.610 120.635 121.223 0.037 0.000 2.093 242 L HA -0.024 4.317 4.340 0.001 0.000 0.208 242 L C 2.771 179.658 176.870 0.029 0.000 1.085 242 L CA 2.002 56.860 54.840 0.030 0.000 0.755 242 L CB -0.760 41.318 42.059 0.031 0.000 0.904 242 L HN 0.388 nan 8.230 nan 0.000 0.435 243 A N -0.697 122.141 122.820 0.031 0.000 1.898 243 A HA -0.227 4.093 4.320 0.001 0.000 0.216 243 A C 2.108 179.706 177.584 0.022 0.000 1.181 243 A CA 1.993 54.045 52.037 0.026 0.000 0.620 243 A CB -0.868 18.148 19.000 0.027 0.000 0.819 243 A HN 0.638 nan 8.150 nan 0.000 0.442 244 N N -0.862 117.855 118.700 0.027 0.000 2.166 244 N HA -0.112 4.629 4.740 0.001 0.000 0.186 244 N C 1.594 177.116 175.510 0.020 0.000 1.019 244 N CA 1.596 54.660 53.050 0.023 0.000 0.856 244 N CB -0.212 38.294 38.487 0.031 0.000 0.993 244 N HN 0.432 nan 8.380 nan 0.000 0.426 245 T N 1.607 116.176 114.554 0.024 0.000 2.777 245 T HA -0.060 4.291 4.350 0.001 0.000 0.266 245 T C 1.861 176.568 174.700 0.012 0.000 1.040 245 T CA 0.484 62.595 62.100 0.019 0.000 1.141 245 T CB -0.151 68.727 68.868 0.017 0.000 0.868 245 T HN 0.192 nan 8.240 nan 0.000 0.444 246 L N 0.335 121.567 121.223 0.014 0.000 2.046 246 L HA -0.113 4.228 4.340 0.001 0.000 0.208 246 L C 2.514 179.388 176.870 0.007 0.000 1.077 246 L CA 1.604 56.451 54.840 0.010 0.000 0.747 246 L CB -0.342 41.725 42.059 0.013 0.000 0.896 246 L HN 0.328 nan 8.230 nan 0.000 0.432 247 M N -0.115 119.489 119.600 0.007 0.000 2.108 247 M HA -0.176 4.304 4.480 0.001 0.000 0.261 247 M C 2.186 178.486 176.300 -0.001 0.000 1.066 247 M CA 2.184 57.486 55.300 0.002 0.000 1.107 247 M CB -0.447 32.154 32.600 0.001 0.000 1.356 247 M HN 0.237 nan 8.290 nan 0.000 0.406 248 A N -0.101 122.720 122.820 0.001 0.000 1.933 248 A HA -0.105 4.215 4.320 0.001 0.000 0.218 248 A C 2.156 179.738 177.584 -0.003 0.000 1.175 248 A CA 1.739 53.774 52.037 -0.003 0.000 0.628 248 A CB -1.103 17.897 19.000 -0.000 0.000 0.814 248 A HN 0.595 nan 8.150 nan 0.000 0.444 249 L N -1.047 120.176 121.223 0.000 0.000 2.093 249 L HA -0.223 4.117 4.340 0.001 0.000 0.208 249 L C 2.774 179.643 176.870 -0.001 0.000 1.085 249 L CA 1.399 56.239 54.840 -0.000 0.000 0.755 249 L CB -0.555 41.505 42.059 0.002 0.000 0.904 249 L HN 0.477 nan 8.230 nan 0.000 0.435 250 Q N -0.801 118.998 119.800 -0.001 0.000 2.291 250 Q HA -0.110 4.231 4.340 0.001 0.000 0.205 250 Q C 2.072 178.069 176.000 -0.004 0.000 0.970 250 Q CA 0.975 56.777 55.803 -0.002 0.000 0.876 250 Q CB 0.080 28.817 28.738 -0.001 0.000 0.935 250 Q HN 0.482 nan 8.270 nan 0.000 0.455 251 M N -1.776 117.820 119.600 -0.006 0.000 2.541 251 M HA 0.104 4.585 4.480 0.001 0.000 0.252 251 M C 1.067 177.361 176.300 -0.011 0.000 1.125 251 M CA 1.029 56.323 55.300 -0.010 0.000 1.091 251 M CB 0.749 33.342 32.600 -0.012 0.000 1.420 251 M HN 0.429 nan 8.290 nan 0.000 0.486 252 G N 0.228 109.023 108.800 -0.008 0.000 2.211 252 G HA2 -0.176 3.785 3.960 0.001 0.000 0.201 252 G HA3 -0.176 3.785 3.960 0.001 0.000 0.201 252 G C 0.146 175.042 174.900 -0.008 0.000 0.997 252 G CA -0.197 44.899 45.100 -0.008 0.000 0.652 252 G HN 0.265 nan 8.290 nan 0.000 0.500 253 V N 2.075 121.983 119.914 -0.010 0.000 2.673 253 V HA 0.411 4.532 4.120 0.001 0.000 0.303 253 V C 1.529 177.622 176.094 -0.002 0.000 1.046 253 V CA 1.381 63.675 62.300 -0.010 0.000 1.126 253 V CB 1.525 33.340 31.823 -0.012 0.000 0.934 253 V HN 1.010 nan 8.190 nan 0.000 0.487 254 S N 2.350 118.050 115.700 0.001 0.000 2.730 254 S HA 0.322 4.792 4.470 0.001 0.000 0.244 254 S C -0.202 174.405 174.600 0.012 0.000 1.022 254 S CA 0.016 58.221 58.200 0.010 0.000 1.014 254 S CB 0.778 63.988 63.200 0.016 0.000 0.963 254 S HN 0.893 nan 8.310 nan 0.000 0.540 255 V N 0.397 120.314 119.914 0.006 0.000 2.686 255 V HA 0.896 5.017 4.120 0.001 0.000 0.306 255 V C -1.125 174.971 176.094 0.003 0.000 1.065 255 V CA -0.396 61.909 62.300 0.007 0.000 0.894 255 V CB 1.737 33.568 31.823 0.013 0.000 1.004 255 V HN 0.574 nan 8.190 nan 0.000 0.424 256 V N 4.041 123.953 119.914 -0.003 0.000 2.760 256 V HA 0.749 4.870 4.120 0.001 0.000 0.309 256 V C -1.215 174.858 176.094 -0.034 0.000 1.077 256 V CA -0.382 61.913 62.300 -0.008 0.000 0.910 256 V CB 2.232 34.049 31.823 -0.010 0.000 1.008 256 V HN 0.970 nan 8.190 nan 0.000 0.424 257 D N 3.976 124.344 120.400 -0.054 0.000 2.210 257 D HA 0.761 5.401 4.640 0.001 0.000 0.249 257 D C 0.001 176.151 176.300 -0.249 0.000 1.062 257 D CA 0.401 54.308 54.000 -0.155 0.000 0.891 257 D CB 1.730 42.400 40.800 -0.216 0.000 1.186 257 D HN 1.109 nan 8.370 nan 0.000 0.432 258 S N -0.279 115.281 115.700 -0.233 0.000 2.588 258 S HA 0.659 5.130 4.470 0.001 0.000 0.269 258 S C -1.033 173.464 174.600 -0.172 0.000 1.157 258 S CA -0.985 57.093 58.200 -0.204 0.000 0.824 258 S CB 1.786 64.917 63.200 -0.116 0.000 1.126 258 S HN 0.187 nan 8.310 nan 0.000 0.464 259 S N 0.797 116.412 115.700 -0.142 0.000 2.502 259 S HA 0.554 5.025 4.470 0.001 0.000 0.304 259 S C 1.243 175.804 174.600 -0.064 0.000 1.097 259 S CA -0.366 57.775 58.200 -0.099 0.000 1.045 259 S CB 0.770 63.908 63.200 -0.103 0.000 1.019 259 S HN 1.147 nan 8.310 nan 0.000 0.481 260 V N 4.294 124.183 119.914 -0.043 0.000 2.258 260 V HA -0.279 3.842 4.120 0.001 0.000 0.252 260 V C 1.929 178.010 176.094 -0.023 0.000 1.039 260 V CA 2.372 64.657 62.300 -0.024 0.000 1.060 260 V CB -1.417 30.404 31.823 -0.003 0.000 0.690 260 V HN 1.054 nan 8.190 nan 0.000 0.482 261 A N -0.187 122.621 122.820 -0.020 0.000 3.003 261 A HA 0.561 4.881 4.320 0.001 0.000 0.301 261 A C 1.451 179.018 177.584 -0.029 0.000 1.280 261 A CA 0.602 52.626 52.037 -0.021 0.000 0.973 261 A CB -0.502 18.488 19.000 -0.017 0.000 1.110 261 A HN 1.949 nan 8.150 nan 0.000 0.590 262 G N -0.232 108.545 108.800 -0.038 0.000 2.179 262 G HA2 -0.246 3.715 3.960 0.001 0.000 0.257 262 G HA3 -0.246 3.715 3.960 0.001 0.000 0.257 262 G C 0.251 175.127 174.900 -0.040 0.000 1.010 262 G CA 0.464 45.538 45.100 -0.044 0.000 0.736 262 G HN 0.562 nan 8.290 nan 0.000 0.513 263 L N -0.264 120.936 121.223 -0.037 0.000 2.483 263 L HA 0.427 4.767 4.340 0.001 0.000 0.277 263 L C 1.479 178.334 176.870 -0.026 0.000 1.248 263 L CA 1.093 55.916 54.840 -0.028 0.000 0.825 263 L CB 0.285 42.330 42.059 -0.024 0.000 1.096 263 L HN 1.303 nan 8.230 nan 0.000 0.512 264 G N 1.363 110.159 108.800 -0.007 0.000 3.313 264 G HA2 -0.017 3.944 3.960 0.001 0.000 0.563 264 G HA3 -0.017 3.944 3.960 0.001 0.000 0.563 264 G C 0.031 174.960 174.900 0.049 0.000 1.037 264 G CA -0.403 44.708 45.100 0.018 0.000 0.848 264 G HN 1.050 nan 8.290 nan 0.000 0.416 265 G N -0.332 108.501 108.800 0.055 0.000 2.535 265 G HA2 0.578 4.539 3.960 0.001 0.000 0.282 265 G HA3 0.578 4.539 3.960 0.001 0.000 0.282 265 G C 0.502 175.486 174.900 0.140 0.000 1.350 265 G CA 0.252 45.398 45.100 0.077 0.000 1.039 265 G HN 1.868 nan 8.290 nan 0.000 0.509 266 C N 0.411 119.784 119.300 0.122 0.000 2.319 266 C HA 0.654 5.114 4.460 0.001 0.000 0.323 266 C C -1.078 173.930 174.990 0.030 0.000 1.277 266 C CA -1.474 57.623 59.018 0.132 0.000 1.517 266 C CB 1.196 29.027 27.740 0.150 0.000 2.206 266 C HN 0.498 nan 8.230 nan 0.000 0.486 267 P HA -0.018 nan 4.420 nan 0.000 0.214 267 P C 0.313 177.435 177.300 -0.298 0.000 1.162 267 P CA 1.349 64.281 63.100 -0.281 0.000 0.874 267 P CB -0.056 31.313 31.700 -0.552 0.000 0.784 268 Y N -0.726 119.590 120.300 0.027 0.000 2.542 268 Y HA 0.376 4.927 4.550 0.001 0.000 0.326 268 Y C 1.206 177.101 175.900 -0.008 0.000 1.218 268 Y CA -0.357 57.740 58.100 -0.005 0.000 1.277 268 Y CB -1.223 37.217 38.460 -0.033 0.000 1.064 268 Y HN -0.064 nan 8.280 nan 0.000 0.499 269 A N -0.807 122.064 122.820 0.085 0.000 2.548 269 A HA 0.661 4.982 4.320 0.001 0.000 0.282 269 A C -0.311 177.284 177.584 0.018 0.000 1.288 269 A CA -0.981 51.096 52.037 0.067 0.000 0.748 269 A CB 1.155 20.202 19.000 0.079 0.000 1.339 269 A HN 0.196 nan 8.150 nan 0.000 0.475 270 Q N -1.227 118.572 119.800 -0.002 0.000 2.547 270 Q HA 0.446 4.786 4.340 0.001 0.000 0.181 270 Q C 1.114 177.100 176.000 -0.023 0.000 1.005 270 Q CA -0.211 55.582 55.803 -0.016 0.000 1.005 270 Q CB 0.310 29.034 28.738 -0.024 0.000 1.574 270 Q HN 0.869 nan 8.270 nan 0.000 0.499 271 G N -0.213 108.571 108.800 -0.026 0.000 3.135 271 G HA2 0.157 4.118 3.960 0.001 0.000 0.208 271 G HA3 0.157 4.118 3.960 0.001 0.000 0.208 271 G C 0.230 175.112 174.900 -0.031 0.000 1.212 271 G CA 0.529 45.614 45.100 -0.025 0.000 0.928 271 G HN 0.478 nan 8.290 nan 0.000 0.500 272 A N 0.268 123.062 122.820 -0.043 0.000 2.249 272 A HA 0.708 5.029 4.320 0.001 0.000 0.281 272 A C 1.121 178.692 177.584 -0.022 0.000 1.127 272 A CA 0.274 52.277 52.037 -0.057 0.000 0.833 272 A CB 0.288 19.217 19.000 -0.118 0.000 1.140 272 A HN 0.764 nan 8.150 nan 0.000 0.502 273 S N -1.399 114.290 115.700 -0.017 0.000 2.634 273 S HA 0.619 5.089 4.470 0.001 0.000 0.261 273 S C 0.724 175.365 174.600 0.069 0.000 1.271 273 S CA -0.083 58.124 58.200 0.013 0.000 0.985 273 S CB 1.080 64.281 63.200 0.000 0.000 0.968 273 S HN 1.340 nan 8.310 nan 0.000 0.568 274 G N 0.330 109.178 108.800 0.080 0.000 2.542 274 G HA2 0.265 4.225 3.960 0.001 0.000 0.208 274 G HA3 0.265 4.225 3.960 0.001 0.000 0.208 274 G C -0.101 174.774 174.900 -0.041 0.000 1.976 274 G CA -0.568 44.637 45.100 0.175 0.000 0.722 274 G HN 0.664 nan 8.290 nan 0.000 0.798 275 N N 0.752 119.325 118.700 -0.212 0.000 2.415 275 N HA 0.153 4.894 4.740 0.001 0.000 0.248 275 N C -0.289 175.139 175.510 -0.136 0.000 1.271 275 N CA -0.316 52.559 53.050 -0.292 0.000 0.913 275 N CB 1.691 40.030 38.487 -0.246 0.000 1.129 275 N HN 0.252 nan 8.380 nan 0.000 0.444 276 L N 1.163 122.310 121.223 -0.126 0.000 2.416 276 L HA 0.278 4.619 4.340 0.001 0.000 0.272 276 L C 0.084 176.911 176.870 -0.072 0.000 1.161 276 L CA -0.325 54.475 54.840 -0.066 0.000 0.845 276 L CB 0.201 42.229 42.059 -0.052 0.000 1.119 276 L HN 0.565 nan 8.230 nan 0.000 0.464 277 A N 3.764 126.557 122.820 -0.045 0.000 2.451 277 A HA 0.322 4.642 4.320 0.001 0.000 0.266 277 A C 1.254 178.817 177.584 -0.034 0.000 1.119 277 A CA 0.297 52.310 52.037 -0.040 0.000 0.786 277 A CB -0.215 18.767 19.000 -0.029 0.000 1.061 277 A HN 0.982 nan 8.150 nan 0.000 0.503 278 T N 2.449 116.978 114.554 -0.041 0.000 2.699 278 T HA -0.181 4.170 4.350 0.001 0.000 0.268 278 T C 1.565 176.259 174.700 -0.010 0.000 1.036 278 T CA 2.385 64.464 62.100 -0.035 0.000 1.147 278 T CB -0.229 68.614 68.868 -0.041 0.000 0.862 278 T HN 0.837 nan 8.240 nan 0.000 0.446 279 E N 1.249 121.447 120.200 -0.004 0.000 2.085 279 E HA -0.124 4.226 4.350 0.001 0.000 0.194 279 E C 2.020 178.650 176.600 0.049 0.000 0.994 279 E CA 1.279 57.691 56.400 0.019 0.000 0.801 279 E CB -0.249 29.456 29.700 0.008 0.000 0.743 279 E HN 0.438 nan 8.360 nan 0.000 0.453 280 D N -0.178 120.237 120.400 0.026 0.000 2.224 280 D HA -0.091 4.550 4.640 0.001 0.000 0.205 280 D C 1.783 178.131 176.300 0.081 0.000 0.965 280 D CA 0.389 54.418 54.000 0.048 0.000 0.852 280 D CB -0.128 40.676 40.800 0.006 0.000 0.947 280 D HN 0.090 nan 8.370 nan 0.000 0.494 281 L N 1.039 122.286 121.223 0.040 0.000 2.023 281 L HA -0.110 4.231 4.340 0.001 0.000 0.205 281 L C 2.299 179.188 176.870 0.031 0.000 1.073 281 L CA 1.333 56.189 54.840 0.027 0.000 0.745 281 L CB -0.848 41.208 42.059 -0.006 0.000 0.900 281 L HN 0.050 nan 8.230 nan 0.000 0.435 282 V N -2.053 117.877 119.914 0.025 0.000 2.392 282 V HA -0.330 3.791 4.120 0.001 0.000 0.249 282 V C 2.446 178.553 176.094 0.022 0.000 1.059 282 V CA 2.078 64.382 62.300 0.006 0.000 1.051 282 V CB -1.910 29.911 31.823 -0.003 0.000 0.658 282 V HN 0.584 nan 8.190 nan 0.000 0.455 283 Y N 0.653 120.937 120.300 -0.026 0.000 2.128 283 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 283 Y C 2.736 178.626 175.900 -0.016 0.000 1.154 283 Y CA 2.725 60.814 58.100 -0.019 0.000 1.149 283 Y CB -0.188 38.263 38.460 -0.015 0.000 0.976 283 Y HN 0.248 nan 8.280 nan 0.000 0.505 284 M N -0.689 118.964 119.600 0.088 0.000 2.086 284 M HA -0.209 4.272 4.480 0.001 0.000 0.261 284 M C 1.932 178.194 176.300 -0.064 0.000 1.067 284 M CA 1.838 57.148 55.300 0.016 0.000 1.116 284 M CB -0.282 32.354 32.600 0.061 0.000 1.348 284 M HN 0.401 nan 8.290 nan 0.000 0.407 285 L N -0.100 121.093 121.223 -0.050 0.000 2.083 285 L HA -0.211 4.130 4.340 0.001 0.000 0.209 285 L C 2.277 179.093 176.870 -0.090 0.000 1.083 285 L CA 1.417 56.223 54.840 -0.057 0.000 0.752 285 L CB -0.808 41.224 42.059 -0.046 0.000 0.899 285 L HN 0.382 nan 8.230 nan 0.000 0.433 286 E N 0.142 120.260 120.200 -0.136 0.000 2.077 286 E HA -0.175 4.175 4.350 0.001 0.000 0.193 286 E C 2.252 178.748 176.600 -0.174 0.000 0.989 286 E CA 1.081 57.387 56.400 -0.156 0.000 0.800 286 E CB -0.326 29.258 29.700 -0.194 0.000 0.746 286 E HN 0.564 nan 8.360 nan 0.000 0.452 287 G N 1.222 109.871 108.800 -0.252 0.000 2.442 287 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 287 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 287 G C 1.396 176.233 174.900 -0.106 0.000 1.141 287 G CA 0.386 45.362 45.100 -0.206 0.000 0.763 287 G HN 0.088 nan 8.290 nan 0.000 0.554 288 L N 0.806 121.980 121.223 -0.082 0.000 2.552 288 L HA 0.230 4.570 4.340 0.001 0.000 0.227 288 L C 2.171 179.020 176.870 -0.035 0.000 1.146 288 L CA 0.905 55.718 54.840 -0.045 0.000 0.858 288 L CB -0.999 41.041 42.059 -0.031 0.000 0.969 288 L HN 0.466 nan 8.230 nan 0.000 0.451 289 G N 0.325 109.098 108.800 -0.045 0.000 2.176 289 G HA2 -0.292 3.669 3.960 0.001 0.000 0.252 289 G HA3 -0.292 3.669 3.960 0.001 0.000 0.252 289 G C 0.356 175.255 174.900 -0.002 0.000 1.024 289 G CA 0.157 45.242 45.100 -0.025 0.000 0.755 289 G HN 0.333 nan 8.290 nan 0.000 0.507 290 I N 0.859 121.424 120.570 -0.008 0.000 2.304 290 I HA 0.259 4.429 4.170 0.001 0.000 0.291 290 I C 0.875 177.009 176.117 0.028 0.000 1.018 290 I CA -1.110 60.200 61.300 0.017 0.000 1.260 290 I CB 0.880 38.882 38.000 0.003 0.000 1.390 290 I HN 0.322 nan 8.210 nan 0.000 0.475 291 H N 5.138 124.196 119.070 -0.019 0.000 2.964 291 H HA 0.042 4.598 4.556 0.001 0.000 0.328 291 H C 0.904 176.224 175.328 -0.014 0.000 1.030 291 H CA 0.796 56.834 56.048 -0.016 0.000 1.445 291 H CB 0.905 30.661 29.762 -0.010 0.000 1.449 291 H HN 0.717 nan 8.280 nan 0.000 0.581 292 T N 0.392 114.559 114.554 -0.644 0.000 2.993 292 T HA 0.192 4.543 4.350 0.001 0.000 0.260 292 T C 1.551 175.929 174.700 -0.537 0.000 0.939 292 T CA 0.265 62.114 62.100 -0.418 0.000 0.886 292 T CB -0.159 68.584 68.868 -0.208 0.000 1.209 292 T HN 0.966 nan 8.240 nan 0.000 0.518 293 G N 1.349 109.635 108.800 -0.857 0.000 2.203 293 G HA2 -0.205 3.756 3.960 0.001 0.000 0.263 293 G HA3 -0.205 3.756 3.960 0.001 0.000 0.263 293 G C 0.007 174.811 174.900 -0.160 0.000 1.012 293 G CA 0.322 45.196 45.100 -0.378 0.000 0.749 293 G HN 0.836 nan 8.290 nan 0.000 0.512 294 V N 0.676 120.493 119.914 -0.163 0.000 2.483 294 V HA 0.464 4.585 4.120 0.001 0.000 0.295 294 V C 0.392 176.447 176.094 -0.064 0.000 1.035 294 V CA -1.184 61.060 62.300 -0.092 0.000 0.896 294 V CB 1.895 33.666 31.823 -0.087 0.000 0.986 294 V HN 0.375 nan 8.190 nan 0.000 0.447 295 N N 3.563 122.240 118.700 -0.039 0.000 2.437 295 N HA 0.090 4.831 4.740 0.001 0.000 0.243 295 N C 0.719 176.221 175.510 -0.013 0.000 1.041 295 N CA -0.400 52.638 53.050 -0.020 0.000 0.940 295 N CB 1.334 39.816 38.487 -0.007 0.000 1.133 295 N HN 0.650 nan 8.380 nan 0.000 0.506 296 L N 4.563 125.783 121.223 -0.006 0.000 2.013 296 L HA -0.214 4.127 4.340 0.001 0.000 0.212 296 L C 2.061 178.940 176.870 0.016 0.000 1.073 296 L CA 1.893 56.740 54.840 0.011 0.000 0.753 296 L CB -0.390 41.690 42.059 0.035 0.000 0.890 296 L HN 0.577 nan 8.230 nan 0.000 0.432 297 Q N -0.048 119.761 119.800 0.015 0.000 2.124 297 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 297 Q C 2.196 178.203 176.000 0.010 0.000 0.977 297 Q CA 1.753 57.566 55.803 0.016 0.000 0.850 297 Q CB -0.514 28.234 28.738 0.016 0.000 0.901 297 Q HN 0.581 nan 8.270 nan 0.000 0.429 298 K N 0.414 120.817 120.400 0.004 0.000 2.155 298 K HA 0.051 4.372 4.320 0.001 0.000 0.203 298 K C 2.154 178.751 176.600 -0.006 0.000 1.052 298 K CA 0.276 56.562 56.287 -0.002 0.000 0.948 298 K CB -0.043 32.453 32.500 -0.006 0.000 0.728 298 K HN 0.114 nan 8.250 nan 0.000 0.448 299 L N 1.174 122.393 121.223 -0.006 0.000 2.056 299 L HA -0.149 4.192 4.340 0.001 0.000 0.207 299 L C 2.018 178.893 176.870 0.007 0.000 1.078 299 L CA 1.269 56.105 54.840 -0.007 0.000 0.749 299 L CB -0.145 41.907 42.059 -0.011 0.000 0.901 299 L HN 0.224 nan 8.230 nan 0.000 0.433 300 L N -0.389 120.841 121.223 0.012 0.000 2.131 300 L HA -0.223 4.118 4.340 0.001 0.000 0.210 300 L C 2.453 179.340 176.870 0.029 0.000 1.092 300 L CA 1.151 56.001 54.840 0.017 0.000 0.759 300 L CB -0.386 41.682 42.059 0.015 0.000 0.903 300 L HN 0.298 nan 8.230 nan 0.000 0.435 301 E N 0.126 120.343 120.200 0.028 0.000 2.072 301 E HA -0.207 4.143 4.350 0.001 0.000 0.191 301 E C 2.359 179.005 176.600 0.076 0.000 0.985 301 E CA 1.104 57.530 56.400 0.043 0.000 0.801 301 E CB -0.179 29.533 29.700 0.020 0.000 0.750 301 E HN 0.513 nan 8.360 nan 0.000 0.452 302 A N 1.403 124.255 122.820 0.053 0.000 1.877 302 A HA -0.122 4.198 4.320 0.001 0.000 0.216 302 A C 2.444 180.109 177.584 0.135 0.000 1.186 302 A CA 1.812 53.902 52.037 0.087 0.000 0.620 302 A CB -1.282 17.738 19.000 0.034 0.000 0.822 302 A HN 0.360 nan 8.150 nan 0.000 0.443 303 G N 0.064 108.907 108.800 0.072 0.000 2.459 303 G HA2 -0.371 3.590 3.960 0.001 0.000 0.217 303 G HA3 -0.371 3.590 3.960 0.001 0.000 0.217 303 G C 1.507 176.438 174.900 0.052 0.000 1.183 303 G CA 1.457 46.587 45.100 0.050 0.000 0.776 303 G HN 0.624 nan 8.290 nan 0.000 0.552 304 N N -0.122 118.614 118.700 0.060 0.000 2.104 304 N HA -0.147 4.594 4.740 0.001 0.000 0.190 304 N C 1.841 177.388 175.510 0.062 0.000 1.024 304 N CA 1.461 54.539 53.050 0.047 0.000 0.853 304 N CB -0.377 38.141 38.487 0.052 0.000 1.008 304 N HN 0.294 nan 8.380 nan 0.000 0.424 305 F N 0.518 120.462 119.950 -0.011 0.000 2.069 305 F HA -0.104 4.424 4.527 0.001 0.000 0.298 305 F C 2.087 177.880 175.800 -0.011 0.000 1.113 305 F CA 1.209 59.203 58.000 -0.009 0.000 1.214 305 F CB -0.750 38.245 39.000 -0.008 0.000 0.978 305 F HN 0.131 nan 8.300 nan 0.000 0.474 306 I N 0.046 120.534 120.570 -0.136 0.000 2.394 306 I HA -0.241 3.929 4.170 0.001 0.000 0.251 306 I C 2.311 178.303 176.117 -0.208 0.000 1.136 306 I CA 1.218 62.371 61.300 -0.244 0.000 1.425 306 I CB -0.931 37.062 38.000 -0.011 0.000 1.079 306 I HN 0.364 nan 8.210 nan 0.000 0.425 307 C N 0.329 119.556 119.300 -0.121 0.000 2.429 307 C HA -0.176 4.285 4.460 0.001 0.000 0.277 307 C C 2.703 177.617 174.990 -0.125 0.000 1.262 307 C CA 1.061 60.021 59.018 -0.096 0.000 1.733 307 C CB -1.157 26.551 27.740 -0.054 0.000 2.010 307 C HN 0.550 nan 8.230 nan 0.000 0.483 308 Q N 0.566 120.272 119.800 -0.157 0.000 2.119 308 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 308 Q C 2.478 178.361 176.000 -0.195 0.000 0.972 308 Q CA 1.618 57.332 55.803 -0.148 0.000 0.847 308 Q CB -0.404 28.258 28.738 -0.127 0.000 0.903 308 Q HN 0.742 nan 8.270 nan 0.000 0.433 309 A N 0.718 123.344 122.820 -0.323 0.000 2.019 309 A HA -0.118 4.203 4.320 0.001 0.000 0.219 309 A C 1.806 179.283 177.584 -0.178 0.000 1.164 309 A CA 0.986 52.843 52.037 -0.300 0.000 0.644 309 A CB -0.092 18.631 19.000 -0.462 0.000 0.805 309 A HN 0.204 nan 8.150 nan 0.000 0.449 310 L N -0.299 120.833 121.223 -0.152 0.000 2.592 310 L HA 0.129 4.469 4.340 0.001 0.000 0.227 310 L C 0.883 177.707 176.870 -0.076 0.000 1.127 310 L CA 0.721 55.502 54.840 -0.097 0.000 0.884 310 L CB -1.703 40.307 42.059 -0.081 0.000 1.065 310 L HN 0.719 nan 8.230 nan 0.000 0.457 311 N N 1.547 120.197 118.700 -0.082 0.000 2.738 311 N HA -0.242 4.498 4.740 0.001 0.000 0.249 311 N C -0.080 175.400 175.510 -0.050 0.000 1.047 311 N CA 0.458 53.471 53.050 -0.061 0.000 0.707 311 N CB -0.136 38.321 38.487 -0.050 0.000 0.937 311 N HN 0.524 nan 8.380 nan 0.000 0.545 312 R N -0.707 119.761 120.500 -0.053 0.000 2.836 312 R HA 0.549 4.890 4.340 0.001 0.000 0.269 312 R C -1.170 175.106 176.300 -0.039 0.000 1.010 312 R CA -1.053 55.022 56.100 -0.042 0.000 0.930 312 R CB 0.651 30.927 30.300 -0.040 0.000 1.218 312 R HN -0.150 nan 8.270 nan 0.000 0.473 313 K N 0.912 121.293 120.400 -0.032 0.000 2.174 313 K HA 0.211 4.532 4.320 0.001 0.000 0.275 313 K C -0.230 176.353 176.600 -0.028 0.000 1.015 313 K CA -0.438 55.831 56.287 -0.029 0.000 0.933 313 K CB 1.782 34.267 32.500 -0.026 0.000 1.025 313 K HN 0.774 nan 8.250 nan 0.000 0.463 314 T N 0.361 114.899 114.554 -0.027 0.000 2.903 314 T HA 0.019 4.370 4.350 0.001 0.000 0.314 314 T C 0.893 175.577 174.700 -0.026 0.000 1.078 314 T CA 0.138 62.223 62.100 -0.025 0.000 1.114 314 T CB 0.346 69.200 68.868 -0.022 0.000 0.987 314 T HN 0.458 nan 8.240 nan 0.000 0.548 315 S N 2.207 117.891 115.700 -0.026 0.000 2.556 315 S HA 0.189 4.660 4.470 0.001 0.000 0.216 315 S C 0.687 175.269 174.600 -0.029 0.000 0.970 315 S CA -0.337 57.847 58.200 -0.026 0.000 0.912 315 S CB 0.180 63.366 63.200 -0.024 0.000 0.790 315 S HN 0.742 nan 8.310 nan 0.000 0.504 316 S N 1.750 117.432 115.700 -0.030 0.000 2.528 316 S HA 0.214 4.685 4.470 0.001 0.000 0.277 316 S C 1.185 175.757 174.600 -0.046 0.000 1.297 316 S CA -0.518 57.661 58.200 -0.035 0.000 1.052 316 S CB 0.416 63.599 63.200 -0.029 0.000 0.917 316 S HN 0.100 nan 8.310 nan 0.000 0.492 317 K N 3.801 124.165 120.400 -0.060 0.000 2.116 317 K HA -0.000 4.320 4.320 0.001 0.000 0.203 317 K C 2.065 178.597 176.600 -0.112 0.000 1.052 317 K CA 0.859 57.099 56.287 -0.079 0.000 0.952 317 K CB -0.730 31.718 32.500 -0.086 0.000 0.729 317 K HN 0.552 nan 8.250 nan 0.000 0.446 318 V N 1.988 121.820 119.914 -0.137 0.000 2.332 318 V HA -0.269 3.851 4.120 0.001 0.000 0.248 318 V C 2.513 178.550 176.094 -0.095 0.000 1.055 318 V CA 2.075 64.270 62.300 -0.174 0.000 1.038 318 V CB -0.832 30.903 31.823 -0.146 0.000 0.651 318 V HN 0.284 nan 8.190 nan 0.000 0.450 319 A N -0.895 121.890 122.820 -0.059 0.000 1.908 319 A HA -0.305 4.016 4.320 0.001 0.000 0.218 319 A C 2.168 179.729 177.584 -0.038 0.000 1.181 319 A CA 2.043 54.058 52.037 -0.036 0.000 0.627 319 A CB -0.515 18.470 19.000 -0.024 0.000 0.818 319 A HN 0.633 nan 8.150 nan 0.000 0.445 320 Q N -1.086 118.687 119.800 -0.046 0.000 2.224 320 Q HA -0.018 4.323 4.340 0.001 0.000 0.203 320 Q C 2.102 178.075 176.000 -0.044 0.000 0.970 320 Q CA 1.211 56.989 55.803 -0.041 0.000 0.865 320 Q CB -0.244 28.469 28.738 -0.041 0.000 0.922 320 Q HN 0.693 nan 8.270 nan 0.000 0.445 321 A N -0.344 122.439 122.820 -0.061 0.000 2.195 321 A HA 0.031 4.352 4.320 0.001 0.000 0.210 321 A C 1.777 179.332 177.584 -0.049 0.000 1.165 321 A CA 0.544 52.545 52.037 -0.061 0.000 0.806 321 A CB 0.174 19.120 19.000 -0.091 0.000 0.847 321 A HN 0.160 nan 8.150 nan 0.000 0.482 322 T N -1.457 113.070 114.554 -0.044 0.000 3.065 322 T HA 0.267 4.618 4.350 0.001 0.000 0.252 322 T C 0.183 174.875 174.700 -0.013 0.000 1.099 322 T CA 0.963 63.049 62.100 -0.024 0.000 1.063 322 T CB -0.543 68.314 68.868 -0.017 0.000 0.948 322 T HN 0.588 nan 8.240 nan 0.000 0.506 323 C N 0.000 119.290 119.300 -0.016 0.000 2.653 323 C HA 0.000 4.461 4.460 0.001 0.000 0.325 323 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 323 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568