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 1n73_1_F DATA FIRST_RESID 83 DATA SEQUENCE KTVQKILEEV RILEQIGVSH DAQIQELSEM WRVNQQFVTR LQQQLVDIRQ DATA SEQUENCE TCSRSCQDTT ANKISPITGK DcQQVVDNGG KDSGLYYIKP LKAKQPFLVF DATA SEQUENCE cEIENGNGWT VIQHRHDGSV NFTRDWVSYR EGFGYLAPTL TTEFWLGNEK DATA SEQUENCE IHLLTGQQAY RLRIDLTDWE NTHRYADYGH FKLTPESDEY RLFYSMYLDG DATA SEQUENCE DAGNAFDGFD FGDDPQDKFY TTHLGMLFST PERDNDKYEG ScAEQDGSGW DATA SEQUENCE WMNRcHAGHL NGKYYFGGNY RKTDVEFPYD DGIIWATWHD RWYSLKMTTM DATA SEQUENCE KLLPMGRDLS GHGGQQQSKG NS 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 83 K HA 0.000 nan 4.320 nan 0.000 0.191 83 K C 0.000 176.599 176.600 -0.002 0.000 0.988 83 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 83 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 84 T N 1.534 116.086 114.554 -0.002 0.000 3.155 84 T HA 0.053 4.404 4.350 0.002 0.000 0.264 84 T C 1.496 176.195 174.700 -0.003 0.000 1.160 84 T CA 1.104 63.202 62.100 -0.003 0.000 1.075 84 T CB 0.070 68.936 68.868 -0.002 0.000 0.921 84 T HN 0.145 nan 8.240 nan 0.000 0.533 85 V N 0.483 120.395 119.914 -0.003 0.000 2.672 85 V HA 0.032 4.153 4.120 0.002 0.000 0.242 85 V C 2.458 178.550 176.094 -0.004 0.000 1.059 85 V CA 0.674 62.972 62.300 -0.003 0.000 1.081 85 V CB -0.217 31.605 31.823 -0.003 0.000 0.752 85 V HN 0.258 nan 8.190 nan 0.000 0.472 86 Q N 0.041 119.840 119.800 -0.003 0.000 2.378 86 Q HA -0.025 4.316 4.340 0.002 0.000 0.205 86 Q C 1.961 177.959 176.000 -0.004 0.000 0.954 86 Q CA 0.682 56.483 55.803 -0.003 0.000 0.901 86 Q CB -0.026 28.710 28.738 -0.003 0.000 0.981 86 Q HN 0.420 nan 8.270 nan 0.000 0.483 87 K N 0.522 120.920 120.400 -0.004 0.000 2.400 87 K HA 0.131 4.452 4.320 0.002 0.000 0.194 87 K C 1.624 178.221 176.600 -0.005 0.000 1.033 87 K CA 0.202 56.486 56.287 -0.004 0.000 1.021 87 K CB 0.333 32.830 32.500 -0.004 0.000 0.808 87 K HN 0.259 nan 8.250 nan 0.000 0.505 88 I N 0.781 121.348 120.570 -0.005 0.000 3.564 88 I HA -0.127 4.044 4.170 0.002 0.000 0.294 88 I C 1.748 177.860 176.117 -0.007 0.000 1.289 88 I CA 0.050 61.346 61.300 -0.007 0.000 1.325 88 I CB -0.022 37.974 38.000 -0.006 0.000 1.039 88 I HN -0.030 nan 8.210 nan 0.000 0.474 89 L N 0.878 122.097 121.223 -0.007 0.000 2.056 89 L HA -0.041 4.300 4.340 0.002 0.000 0.202 89 L C 2.383 179.248 176.870 -0.008 0.000 1.086 89 L CA 1.880 56.716 54.840 -0.007 0.000 0.758 89 L CB -0.329 41.727 42.059 -0.006 0.000 0.912 89 L HN 0.087 nan 8.230 nan 0.000 0.446 90 E N -0.775 119.421 120.200 -0.007 0.000 2.046 90 E HA -0.180 4.171 4.350 0.002 0.000 0.190 90 E C 1.999 178.592 176.600 -0.010 0.000 0.982 90 E CA 0.955 57.350 56.400 -0.008 0.000 0.800 90 E CB -0.106 29.590 29.700 -0.006 0.000 0.756 90 E HN 0.407 nan 8.360 nan 0.000 0.449 91 E N 0.672 120.866 120.200 -0.010 0.000 2.068 91 E HA -0.228 4.123 4.350 0.002 0.000 0.207 91 E C 2.337 178.928 176.600 -0.016 0.000 1.032 91 E CA 1.202 57.595 56.400 -0.011 0.000 0.839 91 E CB -0.541 29.153 29.700 -0.010 0.000 0.758 91 E HN 0.113 nan 8.360 nan 0.000 0.457 92 V N 1.251 121.156 119.914 -0.015 0.000 2.255 92 V HA -0.274 3.847 4.120 0.002 0.000 0.247 92 V C 2.657 178.738 176.094 -0.021 0.000 1.051 92 V CA 2.156 64.445 62.300 -0.018 0.000 1.018 92 V CB -0.589 31.225 31.823 -0.015 0.000 0.641 92 V HN 0.261 nan 8.190 nan 0.000 0.445 93 R N -0.372 120.118 120.500 -0.017 0.000 2.185 93 R HA -0.201 4.140 4.340 0.002 0.000 0.247 93 R C 2.074 178.361 176.300 -0.022 0.000 1.159 93 R CA 1.648 57.738 56.100 -0.017 0.000 0.988 93 R CB -0.141 30.151 30.300 -0.013 0.000 0.871 93 R HN 0.421 nan 8.270 nan 0.000 0.458 94 I N 0.631 121.188 120.570 -0.023 0.000 2.235 94 I HA -0.215 3.956 4.170 0.002 0.000 0.241 94 I C 2.164 178.255 176.117 -0.043 0.000 1.085 94 I CA 1.027 62.311 61.300 -0.027 0.000 1.378 94 I CB -1.045 36.943 38.000 -0.021 0.000 1.076 94 I HN 0.255 nan 8.210 nan 0.000 0.415 95 L N 0.533 121.728 121.223 -0.046 0.000 2.551 95 L HA -0.186 4.155 4.340 0.002 0.000 0.230 95 L C 2.169 178.990 176.870 -0.081 0.000 1.163 95 L CA 1.023 55.822 54.840 -0.068 0.000 0.826 95 L CB -0.342 41.684 42.059 -0.054 0.000 0.943 95 L HN 0.384 nan 8.230 nan 0.000 0.452 96 E N -0.610 119.555 120.200 -0.058 0.000 2.244 96 E HA -0.135 4.216 4.350 0.002 0.000 0.196 96 E C 2.039 178.609 176.600 -0.051 0.000 0.939 96 E CA 0.405 56.773 56.400 -0.052 0.000 0.884 96 E CB 0.093 29.773 29.700 -0.033 0.000 0.850 96 E HN 0.599 nan 8.360 nan 0.000 0.481 97 Q N 1.084 120.859 119.800 -0.042 0.000 2.167 97 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 97 Q C 2.061 178.037 176.000 -0.039 0.000 0.970 97 Q CA 1.103 56.887 55.803 -0.030 0.000 0.855 97 Q CB -0.273 28.453 28.738 -0.020 0.000 0.911 97 Q HN 0.260 nan 8.270 nan 0.000 0.438 98 I N 1.702 122.228 120.570 -0.073 0.000 2.163 98 I HA -0.122 4.049 4.170 0.002 0.000 0.240 98 I C 2.558 178.571 176.117 -0.174 0.000 1.081 98 I CA 1.055 62.290 61.300 -0.109 0.000 1.353 98 I CB -0.924 36.976 38.000 -0.166 0.000 1.054 98 I HN 0.396 nan 8.210 nan 0.000 0.407 99 G N 0.972 109.629 108.800 -0.237 0.000 2.545 99 G HA2 -0.267 3.694 3.960 0.002 0.000 0.222 99 G HA3 -0.267 3.694 3.960 0.002 0.000 0.222 99 G C 1.742 176.626 174.900 -0.027 0.000 1.126 99 G CA 1.199 46.180 45.100 -0.198 0.000 0.754 99 G HN 0.244 nan 8.290 nan 0.000 0.583 100 V N 0.890 120.794 119.914 -0.017 0.000 2.278 100 V HA -0.262 3.858 4.120 0.002 0.000 0.251 100 V C 3.157 179.283 176.094 0.053 0.000 1.062 100 V CA 2.541 64.851 62.300 0.017 0.000 1.038 100 V CB -0.672 31.157 31.823 0.008 0.000 0.646 100 V HN 0.437 nan 8.190 nan 0.000 0.447 101 S N -1.628 114.116 115.700 0.074 0.000 2.359 101 S HA -0.237 4.234 4.470 0.002 0.000 0.224 101 S C 1.748 176.447 174.600 0.165 0.000 1.035 101 S CA 1.584 59.851 58.200 0.113 0.000 1.018 101 S CB -0.565 62.718 63.200 0.138 0.000 0.876 101 S HN 0.721 nan 8.310 nan 0.000 0.448 102 H N 0.612 119.684 119.070 0.002 0.000 2.426 102 H HA -0.122 4.435 4.556 0.002 0.000 0.298 102 H C 1.213 176.542 175.328 0.001 0.000 1.107 102 H CA 1.410 57.458 56.048 0.001 0.000 1.298 102 H CB -0.106 29.655 29.762 -0.001 0.000 1.377 102 H HN 0.392 nan 8.280 nan 0.000 0.519 103 D N -0.278 120.198 120.400 0.125 0.000 2.333 103 D HA 0.041 4.682 4.640 0.002 0.000 0.208 103 D C 1.824 178.151 176.300 0.046 0.000 0.984 103 D CA 0.562 54.601 54.000 0.065 0.000 0.873 103 D CB 0.218 41.046 40.800 0.047 0.000 0.935 103 D HN 0.321 nan 8.370 nan 0.000 0.521 104 A N -0.071 122.780 122.820 0.052 0.000 2.178 104 A HA 0.016 4.337 4.320 0.002 0.000 0.211 104 A C 1.824 179.425 177.584 0.029 0.000 1.157 104 A CA 0.525 52.584 52.037 0.037 0.000 0.780 104 A CB 0.055 19.078 19.000 0.038 0.000 0.828 104 A HN 0.106 nan 8.150 nan 0.000 0.476 105 Q N -0.769 119.046 119.800 0.025 0.000 2.387 105 Q HA 0.256 4.597 4.340 0.002 0.000 0.212 105 Q C 1.686 177.684 176.000 -0.004 0.000 0.925 105 Q CA 0.428 56.231 55.803 -0.001 0.000 0.901 105 Q CB -0.011 28.701 28.738 -0.042 0.000 1.020 105 Q HN 0.609 nan 8.270 nan 0.000 0.545 106 I N 1.203 121.772 120.570 -0.001 0.000 2.423 106 I HA -0.265 3.906 4.170 0.002 0.000 0.254 106 I C 2.312 178.434 176.117 0.008 0.000 1.151 106 I CA 0.886 62.184 61.300 -0.004 0.000 1.421 106 I CB -0.082 37.920 38.000 0.002 0.000 1.079 106 I HN 0.276 nan 8.210 nan 0.000 0.431 107 Q N 0.492 120.304 119.800 0.019 0.000 2.123 107 Q HA -0.211 4.130 4.340 0.002 0.000 0.199 107 Q C 1.960 177.983 176.000 0.038 0.000 0.966 107 Q CA 1.399 57.218 55.803 0.028 0.000 0.845 107 Q CB -0.104 28.650 28.738 0.028 0.000 0.907 107 Q HN 0.540 nan 8.270 nan 0.000 0.439 108 E N 0.123 120.342 120.200 0.032 0.000 2.031 108 E HA -0.145 4.206 4.350 0.002 0.000 0.193 108 E C 2.110 178.743 176.600 0.054 0.000 0.994 108 E CA 0.777 57.200 56.400 0.038 0.000 0.800 108 E CB -0.050 29.664 29.700 0.025 0.000 0.752 108 E HN 0.265 nan 8.360 nan 0.000 0.447 109 L N 0.529 121.779 121.223 0.045 0.000 2.081 109 L HA -0.219 4.122 4.340 0.002 0.000 0.212 109 L C 2.753 179.695 176.870 0.119 0.000 1.080 109 L CA 1.207 56.085 54.840 0.063 0.000 0.754 109 L CB -0.599 41.473 42.059 0.023 0.000 0.893 109 L HN 0.212 nan 8.230 nan 0.000 0.433 110 S N 0.010 115.769 115.700 0.099 0.000 2.335 110 S HA -0.248 4.223 4.470 0.002 0.000 0.216 110 S C 1.888 176.628 174.600 0.233 0.000 1.032 110 S CA 1.680 59.974 58.200 0.155 0.000 1.000 110 S CB -0.106 63.150 63.200 0.092 0.000 0.928 110 S HN 0.476 nan 8.310 nan 0.000 0.434 111 E N 1.131 121.417 120.200 0.144 0.000 2.055 111 E HA -0.237 4.114 4.350 0.002 0.000 0.209 111 E C 2.107 178.777 176.600 0.116 0.000 1.036 111 E CA 2.319 58.788 56.400 0.115 0.000 0.849 111 E CB -0.544 29.199 29.700 0.073 0.000 0.767 111 E HN 0.649 nan 8.360 nan 0.000 0.461 112 M N -1.103 118.564 119.600 0.112 0.000 2.088 112 M HA -0.187 4.294 4.480 0.002 0.000 0.256 112 M C 2.218 178.581 176.300 0.105 0.000 1.071 112 M CA 2.154 57.511 55.300 0.094 0.000 1.097 112 M CB -0.896 31.758 32.600 0.091 0.000 1.315 112 M HN 0.371 nan 8.290 nan 0.000 0.406 113 W N 1.801 123.111 121.300 0.015 0.000 2.313 113 W HA -0.234 4.427 4.660 0.002 0.000 0.293 113 W C 2.164 178.697 176.519 0.024 0.000 1.216 113 W CA 1.820 59.174 57.345 0.015 0.000 1.223 113 W CB -0.153 29.312 29.460 0.008 0.000 1.138 113 W HN 0.072 nan 8.180 nan 0.000 0.535 114 R N -0.756 119.696 120.500 -0.079 0.000 2.052 114 R HA -0.080 4.261 4.340 0.002 0.000 0.226 114 R C 2.121 178.295 176.300 -0.209 0.000 1.145 114 R CA 1.718 57.663 56.100 -0.259 0.000 0.952 114 R CB -1.283 29.016 30.300 -0.000 0.000 0.847 114 R HN 0.058 nan 8.270 nan 0.000 0.431 115 V N 2.533 122.404 119.914 -0.072 0.000 2.363 115 V HA -0.333 3.788 4.120 0.002 0.000 0.254 115 V C 1.752 177.835 176.094 -0.018 0.000 1.074 115 V CA 1.975 64.258 62.300 -0.027 0.000 1.069 115 V CB -0.740 31.095 31.823 0.021 0.000 0.659 115 V HN 0.335 nan 8.190 nan 0.000 0.455 116 N N 0.053 118.700 118.700 -0.089 0.000 2.022 116 N HA -0.189 4.552 4.740 0.002 0.000 0.194 116 N C 1.892 177.294 175.510 -0.180 0.000 1.057 116 N CA 1.601 54.584 53.050 -0.112 0.000 0.849 116 N CB -0.602 37.769 38.487 -0.194 0.000 1.044 116 N HN 0.465 nan 8.380 nan 0.000 0.424 117 Q N 0.999 120.531 119.800 -0.446 0.000 2.308 117 Q HA -0.149 4.192 4.340 0.002 0.000 0.209 117 Q C 1.848 177.716 176.000 -0.220 0.000 0.985 117 Q CA 1.377 56.910 55.803 -0.449 0.000 0.881 117 Q CB -0.170 28.047 28.738 -0.867 0.000 0.917 117 Q HN 0.487 nan 8.270 nan 0.000 0.443 118 Q N -1.654 118.053 119.800 -0.154 0.000 2.062 118 Q HA -0.123 4.218 4.340 0.002 0.000 0.196 118 Q C 1.591 177.592 176.000 0.002 0.000 0.967 118 Q CA 0.980 56.737 55.803 -0.078 0.000 0.832 118 Q CB -0.196 28.498 28.738 -0.073 0.000 0.899 118 Q HN 0.458 nan 8.270 nan 0.000 0.442 119 F N 0.795 120.677 119.950 -0.114 0.000 2.051 119 F HA -0.203 4.325 4.527 0.001 0.000 0.296 119 F C 2.267 178.020 175.800 -0.080 0.000 1.122 119 F CA 1.214 59.164 58.000 -0.083 0.000 1.201 119 F CB -0.958 37.996 39.000 -0.077 0.000 0.978 119 F HN -0.017 nan 8.300 nan 0.000 0.472 120 V N -0.508 119.515 119.914 0.181 0.000 2.363 120 V HA -0.379 3.742 4.120 0.002 0.000 0.254 120 V C 2.187 178.315 176.094 0.058 0.000 1.074 120 V CA 2.896 65.227 62.300 0.053 0.000 1.069 120 V CB -0.715 31.083 31.823 -0.043 0.000 0.659 120 V HN 0.532 nan 8.190 nan 0.000 0.455 121 T N -0.707 113.869 114.554 0.036 0.000 2.896 121 T HA -0.085 4.266 4.350 0.002 0.000 0.263 121 T C 1.899 176.613 174.700 0.023 0.000 1.050 121 T CA 1.352 63.459 62.100 0.012 0.000 1.140 121 T CB -0.220 68.637 68.868 -0.020 0.000 0.877 121 T HN 0.552 nan 8.240 nan 0.000 0.457 122 R N 0.491 121.012 120.500 0.034 0.000 2.152 122 R HA 0.052 4.393 4.340 0.002 0.000 0.232 122 R C 2.063 178.392 176.300 0.049 0.000 1.117 122 R CA 0.979 57.075 56.100 -0.006 0.000 0.981 122 R CB -0.271 29.952 30.300 -0.129 0.000 0.870 122 R HN 0.359 nan 8.270 nan 0.000 0.451 123 L N 0.133 121.435 121.223 0.132 0.000 2.068 123 L HA -0.124 4.217 4.340 0.002 0.000 0.204 123 L C 2.546 179.449 176.870 0.056 0.000 1.076 123 L CA 0.823 55.735 54.840 0.120 0.000 0.753 123 L CB -0.521 41.621 42.059 0.138 0.000 0.910 123 L HN 0.203 nan 8.230 nan 0.000 0.439 124 Q N 0.196 120.020 119.800 0.040 0.000 2.173 124 Q HA -0.325 4.016 4.340 0.002 0.000 0.208 124 Q C 2.059 178.068 176.000 0.016 0.000 0.989 124 Q CA 2.168 57.983 55.803 0.021 0.000 0.872 124 Q CB -0.381 28.365 28.738 0.013 0.000 0.909 124 Q HN 0.641 nan 8.270 nan 0.000 0.420 125 Q N 0.535 120.343 119.800 0.014 0.000 2.016 125 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 125 Q C 1.747 177.752 176.000 0.008 0.000 0.978 125 Q CA 1.221 57.028 55.803 0.005 0.000 0.833 125 Q CB -0.092 28.644 28.738 -0.005 0.000 0.895 125 Q HN 0.429 nan 8.270 nan 0.000 0.427 126 Q N 0.202 120.011 119.800 0.016 0.000 2.439 126 Q HA -0.110 4.231 4.340 0.002 0.000 0.211 126 Q C 1.983 177.994 176.000 0.018 0.000 0.978 126 Q CA 0.637 56.451 55.803 0.018 0.000 0.897 126 Q CB 0.046 28.805 28.738 0.034 0.000 0.956 126 Q HN 0.329 nan 8.270 nan 0.000 0.483 127 L N -0.095 121.138 121.223 0.018 0.000 2.109 127 L HA -0.110 4.230 4.340 0.002 0.000 0.207 127 L C 2.080 178.955 176.870 0.009 0.000 1.086 127 L CA 1.187 56.035 54.840 0.014 0.000 0.760 127 L CB -0.271 41.796 42.059 0.013 0.000 0.910 127 L HN 0.143 nan 8.230 nan 0.000 0.437 128 V N -3.485 116.434 119.914 0.007 0.000 2.446 128 V HA -0.096 4.025 4.120 0.002 0.000 0.244 128 V C 2.312 178.408 176.094 0.003 0.000 1.039 128 V CA 1.554 63.857 62.300 0.004 0.000 1.045 128 V CB -1.116 30.709 31.823 0.002 0.000 0.681 128 V HN 0.416 nan 8.190 nan 0.000 0.459 129 D N 0.501 120.903 120.400 0.003 0.000 2.149 129 D HA -0.198 4.443 4.640 0.002 0.000 0.198 129 D C 1.827 178.129 176.300 0.002 0.000 0.990 129 D CA 1.785 55.786 54.000 0.001 0.000 0.839 129 D CB -0.170 40.630 40.800 0.000 0.000 0.948 129 D HN 0.467 nan 8.370 nan 0.000 0.460 130 I N 0.042 120.615 120.570 0.005 0.000 2.277 130 I HA -0.048 4.123 4.170 0.002 0.000 0.243 130 I C 2.307 178.427 176.117 0.004 0.000 1.094 130 I CA 0.721 62.024 61.300 0.005 0.000 1.393 130 I CB -0.348 37.657 38.000 0.008 0.000 1.078 130 I HN -0.178 nan 8.210 nan 0.000 0.417 131 R N 0.294 120.797 120.500 0.004 0.000 2.133 131 R HA -0.198 4.143 4.340 0.002 0.000 0.247 131 R C 2.186 178.488 176.300 0.002 0.000 1.151 131 R CA 1.541 57.643 56.100 0.003 0.000 0.971 131 R CB -0.265 30.037 30.300 0.003 0.000 0.866 131 R HN 0.432 nan 8.270 nan 0.000 0.447 132 Q N -1.195 118.606 119.800 0.002 0.000 2.036 132 Q HA -0.027 4.314 4.340 0.002 0.000 0.195 132 Q C 2.125 178.125 176.000 0.001 0.000 0.971 132 Q CA 2.010 57.813 55.803 0.001 0.000 0.826 132 Q CB -0.804 27.934 28.738 0.000 0.000 0.896 132 Q HN 0.541 nan 8.270 nan 0.000 0.449 133 T N -1.705 112.850 114.554 0.001 0.000 2.946 133 T HA -0.113 4.238 4.350 0.002 0.000 0.271 133 T C 1.799 176.500 174.700 0.001 0.000 1.104 133 T CA 1.073 63.173 62.100 0.000 0.000 1.114 133 T CB -0.469 68.399 68.868 0.000 0.000 0.867 133 T HN 0.171 nan 8.240 nan 0.000 0.513 134 C N 1.434 120.735 119.300 0.001 0.000 2.688 134 C HA 0.460 4.920 4.460 0.002 0.000 0.297 134 C C 2.636 177.627 174.990 0.002 0.000 1.308 134 C CA -0.374 58.645 59.018 0.002 0.000 1.726 134 C CB -1.520 26.221 27.740 0.002 0.000 1.982 134 C HN 0.571 nan 8.230 nan 0.000 0.604 135 S N 0.262 115.962 115.700 0.001 0.000 2.439 135 S HA 0.014 4.485 4.470 0.002 0.000 0.224 135 S C 1.166 175.766 174.600 0.001 0.000 1.029 135 S CA 0.142 58.343 58.200 0.001 0.000 0.946 135 S CB 0.014 63.215 63.200 0.001 0.000 0.797 135 S HN 0.706 nan 8.310 nan 0.000 0.504 136 R N 1.686 122.186 120.500 0.000 0.000 2.734 136 R HA 0.200 4.541 4.340 0.002 0.000 0.266 136 R C -0.582 175.718 176.300 0.000 0.000 1.044 136 R CA 0.345 56.445 56.100 -0.000 0.000 1.128 136 R CB 0.341 30.641 30.300 -0.001 0.000 1.010 136 R HN 0.112 nan 8.270 nan 0.000 0.461 137 S N 1.416 117.117 115.700 0.000 0.000 2.664 137 S HA 0.335 4.806 4.470 0.002 0.000 0.304 137 S C -0.408 174.192 174.600 0.001 0.000 1.099 137 S CA -0.909 57.292 58.200 0.001 0.000 1.003 137 S CB 1.241 64.442 63.200 0.002 0.000 1.092 137 S HN 0.753 nan 8.310 nan 0.000 0.525 138 C N 2.249 121.550 119.300 0.002 0.000 2.746 138 C HA 0.095 4.556 4.460 0.002 0.000 0.403 138 C C 0.732 175.723 174.990 0.001 0.000 1.270 138 C CA -0.462 58.557 59.018 0.001 0.000 1.978 138 C CB -0.683 27.058 27.740 0.002 0.000 2.724 138 C HN 0.617 nan 8.230 nan 0.000 0.678 139 Q N 1.526 121.326 119.800 -0.000 0.000 2.278 139 Q HA 0.180 4.520 4.340 0.002 0.000 0.257 139 Q C -0.477 175.523 176.000 0.000 0.000 0.928 139 Q CA -0.030 55.773 55.803 -0.001 0.000 0.932 139 Q CB 1.398 30.135 28.738 -0.003 0.000 1.221 139 Q HN 0.658 nan 8.270 nan 0.000 0.434 140 D N 2.091 122.492 120.400 0.001 0.000 2.422 140 D HA 0.007 4.648 4.640 0.002 0.000 0.227 140 D C 1.086 177.386 176.300 0.000 0.000 1.190 140 D CA -0.038 53.964 54.000 0.003 0.000 0.905 140 D CB 0.788 41.592 40.800 0.007 0.000 1.034 140 D HN 0.560 nan 8.370 nan 0.000 0.507 141 T N 0.080 114.633 114.554 -0.001 0.000 3.007 141 T HA -0.104 4.247 4.350 0.002 0.000 0.270 141 T C 1.520 176.217 174.700 -0.005 0.000 1.107 141 T CA 1.049 63.147 62.100 -0.004 0.000 1.118 141 T CB -0.035 68.832 68.868 -0.002 0.000 0.889 141 T HN 0.238 nan 8.240 nan 0.000 0.506 142 T N 1.835 116.389 114.554 0.000 0.000 2.814 142 T HA 0.305 4.656 4.350 0.002 0.000 0.254 142 T C 2.549 177.247 174.700 -0.003 0.000 1.037 142 T CA 0.826 62.926 62.100 0.001 0.000 1.143 142 T CB -0.789 68.086 68.868 0.011 0.000 0.866 142 T HN 0.535 nan 8.240 nan 0.000 0.431 143 A N 2.590 125.413 122.820 0.005 0.000 1.892 143 A HA -0.232 4.089 4.320 0.002 0.000 0.218 143 A C 2.096 179.676 177.584 -0.006 0.000 1.188 143 A CA 2.315 54.359 52.037 0.011 0.000 0.631 143 A CB -1.139 17.870 19.000 0.015 0.000 0.822 143 A HN 0.579 nan 8.150 nan 0.000 0.447 144 N N -0.166 118.527 118.700 -0.012 0.000 2.258 144 N HA -0.179 4.562 4.740 0.002 0.000 0.187 144 N C 1.053 176.539 175.510 -0.040 0.000 1.012 144 N CA 1.862 54.899 53.050 -0.023 0.000 0.870 144 N CB -0.281 38.195 38.487 -0.018 0.000 0.977 144 N HN 0.560 nan 8.380 nan 0.000 0.434 145 K N -0.313 120.059 120.400 -0.047 0.000 2.437 145 K HA 0.238 4.559 4.320 0.002 0.000 0.205 145 K C -0.447 176.075 176.600 -0.130 0.000 1.026 145 K CA -0.131 56.108 56.287 -0.079 0.000 1.153 145 K CB 0.587 33.050 32.500 -0.062 0.000 0.863 145 K HN 0.252 nan 8.250 nan 0.000 0.502 146 I N 1.514 122.021 120.570 -0.106 0.000 2.297 146 I HA 0.037 4.208 4.170 0.002 0.000 0.291 146 I C 0.453 176.468 176.117 -0.169 0.000 1.033 146 I CA -0.452 60.769 61.300 -0.133 0.000 1.253 146 I CB 1.325 39.326 38.000 0.001 0.000 1.396 146 I HN 0.001 nan 8.210 nan 0.000 0.476 147 S N 7.404 122.884 115.700 -0.367 0.000 2.560 147 S HA 0.167 4.638 4.470 0.002 0.000 0.284 147 S C -1.376 173.141 174.600 -0.139 0.000 1.327 147 S CA -0.902 57.097 58.200 -0.335 0.000 1.055 147 S CB 0.818 63.617 63.200 -0.668 0.000 0.868 147 S HN 0.410 nan 8.310 nan 0.000 0.506 148 P HA 0.164 nan 4.420 nan 0.000 0.231 148 P C -0.071 177.232 177.300 0.005 0.000 1.168 148 P CA 0.325 63.403 63.100 -0.038 0.000 0.779 148 P CB -0.046 31.628 31.700 -0.044 0.000 0.844 149 I N -0.448 120.147 120.570 0.041 0.000 2.813 149 I HA -0.011 4.160 4.170 0.002 0.000 0.287 149 I C 0.821 177.014 176.117 0.127 0.000 1.196 149 I CA 0.784 62.142 61.300 0.096 0.000 1.421 149 I CB 0.235 38.337 38.000 0.170 0.000 1.365 149 I HN -0.017 nan 8.210 nan 0.000 0.591 150 T N 2.127 116.722 114.554 0.068 0.000 2.591 150 T HA 0.846 5.197 4.350 0.002 0.000 0.274 150 T C -0.100 174.598 174.700 -0.002 0.000 0.945 150 T CA -0.389 61.737 62.100 0.043 0.000 1.087 150 T CB 1.805 70.686 68.868 0.021 0.000 1.416 150 T HN 1.054 nan 8.240 nan 0.000 0.514 151 G N -0.246 108.541 108.800 -0.021 0.000 2.359 151 G HA2 0.167 4.128 3.960 0.002 0.000 0.314 151 G HA3 0.167 4.128 3.960 0.002 0.000 0.314 151 G C -0.065 174.809 174.900 -0.043 0.000 1.364 151 G CA -0.303 44.777 45.100 -0.034 0.000 0.978 151 G HN 0.562 nan 8.290 nan 0.000 0.615 152 K N -0.197 120.189 120.400 -0.024 0.000 2.044 152 K HA -0.023 4.298 4.320 0.002 0.000 0.210 152 K C 0.915 177.511 176.600 -0.007 0.000 1.049 152 K CA 2.442 58.728 56.287 -0.001 0.000 0.927 152 K CB -0.191 32.325 32.500 0.027 0.000 0.713 152 K HN 0.796 nan 8.250 nan 0.000 0.443 153 D N -2.934 117.461 120.400 -0.008 0.000 2.812 153 D HA 0.132 4.773 4.640 0.002 0.000 0.318 153 D C 0.187 176.444 176.300 -0.072 0.000 1.234 153 D CA -0.774 53.219 54.000 -0.012 0.000 0.989 153 D CB 0.162 41.045 40.800 0.140 0.000 1.442 153 D HN -0.143 nan 8.370 nan 0.000 0.537 154 c N -0.874 117.676 118.600 -0.084 0.000 2.432 154 c HA -0.025 4.546 4.570 0.002 0.000 0.282 154 c C 2.259 176.247 174.090 -0.170 0.000 1.388 154 c CA 0.959 57.182 56.329 -0.176 0.000 1.777 154 c CB -1.010 41.412 42.510 -0.146 0.000 1.882 154 c HN 0.588 nan 8.230 nan 0.000 0.520 155 Q N 1.318 121.052 119.800 -0.109 0.000 2.020 155 Q HA -0.173 4.168 4.340 0.002 0.000 0.198 155 Q C 2.185 178.113 176.000 -0.120 0.000 0.974 155 Q CA 1.836 57.559 55.803 -0.133 0.000 0.829 155 Q CB -0.609 28.044 28.738 -0.142 0.000 0.894 155 Q HN 0.716 nan 8.270 nan 0.000 0.433 156 Q N -0.778 118.966 119.800 -0.092 0.000 2.096 156 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 156 Q C 1.934 177.882 176.000 -0.087 0.000 0.982 156 Q CA 1.912 57.669 55.803 -0.078 0.000 0.850 156 Q CB -0.172 28.533 28.738 -0.054 0.000 0.901 156 Q HN 0.316 nan 8.270 nan 0.000 0.422 157 V N -0.332 119.510 119.914 -0.120 0.000 2.380 157 V HA -0.274 3.847 4.120 0.002 0.000 0.251 157 V C 2.191 178.197 176.094 -0.147 0.000 1.063 157 V CA 1.608 63.821 62.300 -0.146 0.000 1.055 157 V CB -0.322 31.323 31.823 -0.297 0.000 0.657 157 V HN 0.316 nan 8.190 nan 0.000 0.455 158 V N -0.017 119.797 119.914 -0.166 0.000 2.270 158 V HA -0.229 3.892 4.120 0.002 0.000 0.245 158 V C 2.261 178.307 176.094 -0.080 0.000 1.043 158 V CA 2.226 64.450 62.300 -0.127 0.000 1.014 158 V CB -0.649 31.098 31.823 -0.128 0.000 0.645 158 V HN 0.584 nan 8.190 nan 0.000 0.447 159 D N 0.537 120.889 120.400 -0.080 0.000 2.127 159 D HA -0.204 4.437 4.640 0.002 0.000 0.190 159 D C 1.687 177.961 176.300 -0.043 0.000 1.000 159 D CA 1.768 55.732 54.000 -0.060 0.000 0.839 159 D CB -0.728 40.034 40.800 -0.062 0.000 0.955 159 D HN 0.552 nan 8.370 nan 0.000 0.446 160 N N -0.301 118.375 118.700 -0.040 0.000 2.567 160 N HA 0.128 4.869 4.740 0.002 0.000 0.195 160 N C 1.147 176.652 175.510 -0.009 0.000 1.242 160 N CA 0.335 53.372 53.050 -0.023 0.000 0.884 160 N CB 0.595 39.071 38.487 -0.018 0.000 1.007 160 N HN 0.308 nan 8.380 nan 0.000 0.450 161 G N 0.157 108.950 108.800 -0.012 0.000 3.180 161 G HA2 -0.203 3.758 3.960 0.002 0.000 0.197 161 G HA3 -0.203 3.758 3.960 0.002 0.000 0.197 161 G C 0.480 175.394 174.900 0.022 0.000 1.149 161 G CA -0.465 44.639 45.100 0.007 0.000 0.847 161 G HN 0.431 nan 8.290 nan 0.000 0.469 162 G N 0.807 109.630 108.800 0.039 0.000 2.241 162 G HA2 0.300 4.261 3.960 0.002 0.000 0.235 162 G HA3 0.300 4.261 3.960 0.002 0.000 0.235 162 G C 0.629 175.538 174.900 0.016 0.000 1.127 162 G CA 1.487 46.626 45.100 0.066 0.000 0.867 162 G HN 0.885 nan 8.290 nan 0.000 0.473 163 K N 0.359 120.799 120.400 0.067 0.000 2.567 163 K HA 0.078 4.399 4.320 0.002 0.000 0.199 163 K C -0.372 176.250 176.600 0.037 0.000 1.412 163 K CA -0.103 56.201 56.287 0.029 0.000 1.020 163 K CB 0.687 33.202 32.500 0.025 0.000 1.487 163 K HN 0.491 nan 8.250 nan 0.000 0.531 164 D N 1.577 122.026 120.400 0.081 0.000 2.163 164 D HA 0.185 4.825 4.640 0.002 0.000 0.248 164 D C -0.797 175.549 176.300 0.078 0.000 1.035 164 D CA -0.224 53.812 54.000 0.060 0.000 0.872 164 D CB 2.057 42.880 40.800 0.037 0.000 1.183 164 D HN 0.017 nan 8.370 nan 0.000 0.445 165 S N 0.288 115.994 115.700 0.010 0.000 2.549 165 S HA 0.539 5.010 4.470 0.002 0.000 0.286 165 S C 0.623 175.073 174.600 -0.250 0.000 1.314 165 S CA 0.009 58.137 58.200 -0.120 0.000 1.062 165 S CB 0.919 64.124 63.200 0.008 0.000 0.865 165 S HN 0.703 nan 8.310 nan 0.000 0.498 166 G N 1.548 109.994 108.800 -0.589 0.000 2.360 166 G HA2 0.257 4.218 3.960 0.002 0.000 0.276 166 G HA3 0.257 4.218 3.960 0.002 0.000 0.276 166 G C -1.785 172.893 174.900 -0.371 0.000 1.256 166 G CA -1.117 43.664 45.100 -0.530 0.000 0.890 166 G HN 0.603 nan 8.290 nan 0.000 0.486 167 L N 0.742 121.811 121.223 -0.256 0.000 2.319 167 L HA 0.623 4.964 4.340 0.002 0.000 0.280 167 L C -0.826 175.863 176.870 -0.300 0.000 1.099 167 L CA -0.373 54.359 54.840 -0.181 0.000 0.828 167 L CB 0.430 42.397 42.059 -0.153 0.000 1.150 167 L HN 0.474 nan 8.230 nan 0.000 0.442 168 Y N 1.420 121.597 120.300 -0.206 0.000 2.581 168 Y HA 0.417 4.968 4.550 0.002 0.000 0.345 168 Y C -0.792 175.004 175.900 -0.173 0.000 1.036 168 Y CA -0.916 57.109 58.100 -0.125 0.000 1.042 168 Y CB 1.605 39.986 38.460 -0.132 0.000 1.289 168 Y HN 0.227 nan 8.280 nan 0.000 0.471 169 Y N 3.289 123.592 120.300 0.005 0.000 2.385 169 Y HA 0.515 5.066 4.550 0.002 0.000 0.341 169 Y C 0.253 176.072 175.900 -0.135 0.000 0.965 169 Y CA -0.802 57.246 58.100 -0.087 0.000 1.180 169 Y CB 0.716 39.135 38.460 -0.068 0.000 1.139 169 Y HN 0.419 nan 8.280 nan 0.000 0.502 170 I N 0.476 120.925 120.570 -0.202 0.000 2.822 170 I HA 0.691 4.862 4.170 0.002 0.000 0.312 170 I C -0.820 175.086 176.117 -0.352 0.000 1.011 170 I CA -1.235 59.911 61.300 -0.257 0.000 1.105 170 I CB 2.224 40.023 38.000 -0.334 0.000 1.291 170 I HN 0.426 nan 8.210 nan 0.000 0.474 171 K N 3.973 124.251 120.400 -0.202 0.000 2.740 171 K HA 0.523 4.844 4.320 0.002 0.000 0.246 171 K C -2.865 173.724 176.600 -0.018 0.000 1.021 171 K CA -1.393 54.835 56.287 -0.099 0.000 1.021 171 K CB 1.734 34.227 32.500 -0.011 0.000 1.233 171 K HN 0.381 nan 8.250 nan 0.000 0.497 172 P HA -0.046 nan 4.420 nan 0.000 0.272 172 P C 0.824 178.167 177.300 0.072 0.000 1.254 172 P CA -0.647 62.499 63.100 0.077 0.000 0.795 172 P CB 0.554 32.337 31.700 0.139 0.000 1.022 173 L N 1.196 122.453 121.223 0.058 0.000 1.934 173 L HA -0.209 4.132 4.340 0.002 0.000 0.227 173 L C 1.599 178.498 176.870 0.047 0.000 1.084 173 L CA 2.195 57.061 54.840 0.044 0.000 0.790 173 L CB -1.228 40.850 42.059 0.033 0.000 0.896 173 L HN 0.236 nan 8.230 nan 0.000 0.437 174 K N 0.470 120.897 120.400 0.043 0.000 2.551 174 K HA 0.240 4.561 4.320 0.002 0.000 0.192 174 K C 0.394 177.038 176.600 0.073 0.000 1.027 174 K CA 0.538 56.855 56.287 0.050 0.000 1.059 174 K CB -1.059 31.467 32.500 0.043 0.000 0.831 174 K HN 0.402 nan 8.250 nan 0.000 0.508 175 A N 2.443 125.320 122.820 0.096 0.000 2.561 175 A HA -0.071 4.250 4.320 0.002 0.000 0.251 175 A C 1.409 179.062 177.584 0.114 0.000 1.062 175 A CA 0.251 52.373 52.037 0.142 0.000 0.761 175 A CB 0.059 19.188 19.000 0.216 0.000 0.986 175 A HN 0.410 nan 8.150 nan 0.000 0.510 176 K N 1.647 122.110 120.400 0.105 0.000 2.243 176 K HA 0.024 4.345 4.320 0.002 0.000 0.201 176 K C 0.625 177.280 176.600 0.092 0.000 1.051 176 K CA 1.074 57.411 56.287 0.084 0.000 0.970 176 K CB 0.224 32.765 32.500 0.069 0.000 0.755 176 K HN 0.690 nan 8.250 nan 0.000 0.465 177 Q N 1.639 121.516 119.800 0.128 0.000 2.263 177 Q HA 0.332 4.673 4.340 0.002 0.000 0.266 177 Q C -2.652 173.490 176.000 0.238 0.000 1.002 177 Q CA -2.622 53.266 55.803 0.142 0.000 0.790 177 Q CB 2.264 31.075 28.738 0.120 0.000 1.272 177 Q HN 0.017 nan 8.270 nan 0.000 0.435 178 P HA 0.125 nan 4.420 nan 0.000 0.270 178 P C -1.061 176.457 177.300 0.363 0.000 1.223 178 P CA 0.179 63.408 63.100 0.215 0.000 0.785 178 P CB 0.253 32.026 31.700 0.122 0.000 0.923 179 F N -0.638 119.382 119.950 0.117 0.000 2.613 179 F HA 0.580 5.108 4.527 0.001 0.000 0.314 179 F C -1.052 174.618 175.800 -0.216 0.000 1.075 179 F CA -2.043 55.961 58.000 0.006 0.000 0.945 179 F CB 0.317 39.291 39.000 -0.044 0.000 1.310 179 F HN 0.075 nan 8.300 nan 0.000 0.467 180 L N 3.377 124.395 121.223 -0.341 0.000 2.380 180 L HA 0.707 5.048 4.340 0.002 0.000 0.273 180 L C -0.366 176.346 176.870 -0.263 0.000 1.138 180 L CA -0.194 54.278 54.840 -0.614 0.000 0.832 180 L CB 0.997 42.650 42.059 -0.678 0.000 1.124 180 L HN 0.813 nan 8.230 nan 0.000 0.454 181 V N 1.944 121.707 119.914 -0.253 0.000 3.188 181 V HA 0.542 4.663 4.120 0.002 0.000 0.305 181 V C -1.022 175.036 176.094 -0.060 0.000 1.232 181 V CA -1.043 61.174 62.300 -0.137 0.000 1.043 181 V CB 1.556 33.327 31.823 -0.087 0.000 1.068 181 V HN 0.646 nan 8.190 nan 0.000 0.439 182 F N 2.297 122.163 119.950 -0.139 0.000 2.405 182 F HA 0.749 5.277 4.527 0.002 0.000 0.355 182 F C 0.083 175.893 175.800 0.016 0.000 1.121 182 F CA -0.615 57.360 58.000 -0.042 0.000 1.112 182 F CB 0.568 39.538 39.000 -0.051 0.000 1.126 182 F HN 0.768 nan 8.300 nan 0.000 0.481 183 c N 5.849 124.194 118.600 -0.425 0.000 2.319 183 c HA 0.300 4.871 4.570 0.002 0.000 0.335 183 c C 0.145 174.074 174.090 -0.269 0.000 1.274 183 c CA -0.798 55.366 56.329 -0.276 0.000 1.806 183 c CB 0.512 42.693 42.510 -0.550 0.000 2.329 183 c HN 0.761 nan 8.230 nan 0.000 0.524 184 E N 3.760 124.040 120.200 0.133 0.000 2.042 184 E HA 0.343 4.694 4.350 0.002 0.000 0.260 184 E C -0.824 175.888 176.600 0.187 0.000 0.975 184 E CA -0.109 56.437 56.400 0.244 0.000 0.799 184 E CB 0.367 30.240 29.700 0.289 0.000 1.131 184 E HN 0.657 nan 8.360 nan 0.000 0.423 185 I N 4.569 125.174 120.570 0.059 0.000 2.312 185 I HA 0.148 4.319 4.170 0.002 0.000 0.291 185 I C -0.283 175.881 176.117 0.078 0.000 1.031 185 I CA -0.313 61.014 61.300 0.045 0.000 1.293 185 I CB 0.723 38.697 38.000 -0.044 0.000 1.403 185 I HN 0.453 nan 8.210 nan 0.000 0.484 186 E N 5.645 125.913 120.200 0.112 0.000 2.335 186 E HA 0.316 4.667 4.350 0.002 0.000 0.280 186 E C -0.650 175.993 176.600 0.070 0.000 0.918 186 E CA -0.880 55.572 56.400 0.087 0.000 0.765 186 E CB 0.896 30.657 29.700 0.102 0.000 1.218 186 E HN 0.433 nan 8.360 nan 0.000 0.425 187 N N 2.144 120.860 118.700 0.028 0.000 2.714 187 N HA -0.240 4.501 4.740 0.002 0.000 0.252 187 N C 0.780 176.281 175.510 -0.015 0.000 1.014 187 N CA 1.529 54.581 53.050 0.003 0.000 0.735 187 N CB -1.103 37.386 38.487 0.004 0.000 0.924 187 N HN 1.429 nan 8.380 nan 0.000 0.540 188 G N -0.659 108.128 108.800 -0.022 0.000 2.175 188 G HA2 -0.360 3.601 3.960 0.002 0.000 0.265 188 G HA3 -0.360 3.601 3.960 0.002 0.000 0.265 188 G C 0.014 174.867 174.900 -0.078 0.000 0.979 188 G CA 0.731 45.802 45.100 -0.049 0.000 0.663 188 G HN 0.675 nan 8.290 nan 0.000 0.533 189 N N 0.338 119.000 118.700 -0.063 0.000 2.438 189 N HA 0.515 5.256 4.740 0.002 0.000 0.282 189 N C 0.407 175.851 175.510 -0.110 0.000 1.037 189 N CA 0.100 53.060 53.050 -0.150 0.000 0.942 189 N CB 1.278 39.675 38.487 -0.149 0.000 1.136 189 N HN 0.272 nan 8.380 nan 0.000 0.481 190 G N 2.294 110.977 108.800 -0.195 0.000 3.288 190 G HA2 0.186 4.147 3.960 0.002 0.000 0.337 190 G HA3 0.186 4.147 3.960 0.002 0.000 0.337 190 G C -0.964 173.892 174.900 -0.074 0.000 1.142 190 G CA -0.552 44.472 45.100 -0.126 0.000 1.304 190 G HN 0.538 nan 8.290 nan 0.000 0.475 191 W N 1.541 122.820 121.300 -0.034 0.000 2.368 191 W HA 0.393 5.054 4.660 0.001 0.000 0.316 191 W C 0.986 177.516 176.519 0.018 0.000 1.375 191 W CA -0.344 57.010 57.345 0.015 0.000 1.261 191 W CB 1.180 30.660 29.460 0.033 0.000 1.298 191 W HN 0.294 nan 8.180 nan 0.000 0.539 192 T N 3.332 118.029 114.554 0.238 0.000 2.733 192 T HA 0.425 4.776 4.350 0.002 0.000 0.294 192 T C -0.371 174.445 174.700 0.194 0.000 0.956 192 T CA -0.682 61.505 62.100 0.146 0.000 0.987 192 T CB 0.081 68.983 68.868 0.055 0.000 0.920 192 T HN 0.170 nan 8.240 nan 0.000 0.470 193 V N 7.625 127.684 119.914 0.243 0.000 2.614 193 V HA 0.178 4.299 4.120 0.002 0.000 0.291 193 V C 1.018 177.255 176.094 0.238 0.000 1.049 193 V CA -0.447 62.007 62.300 0.257 0.000 1.038 193 V CB 0.826 32.870 31.823 0.369 0.000 0.980 193 V HN 0.836 nan 8.190 nan 0.000 0.481 194 I N 1.711 122.352 120.570 0.117 0.000 3.039 194 I HA 0.198 4.369 4.170 0.002 0.000 0.270 194 I C 0.717 176.731 176.117 -0.173 0.000 1.150 194 I CA 1.132 62.409 61.300 -0.039 0.000 1.448 194 I CB 0.000 37.914 38.000 -0.144 0.000 1.197 194 I HN 0.682 nan 8.210 nan 0.000 0.450 195 Q N 0.567 120.237 119.800 -0.217 0.000 2.418 195 Q HA 0.272 4.613 4.340 0.002 0.000 0.282 195 Q C -1.678 174.090 176.000 -0.386 0.000 1.044 195 Q CA -0.368 55.227 55.803 -0.347 0.000 0.813 195 Q CB 2.848 31.621 28.738 0.059 0.000 1.428 195 Q HN 0.340 nan 8.270 nan 0.000 0.402 196 H N 2.424 121.104 119.070 -0.651 0.000 3.184 196 H HA 0.340 4.897 4.556 0.001 0.000 0.317 196 H C -1.278 173.883 175.328 -0.278 0.000 1.065 196 H CA -0.443 55.326 56.048 -0.465 0.000 1.462 196 H CB 1.090 30.516 29.762 -0.560 0.000 2.037 196 H HN 0.562 nan 8.280 nan 0.000 0.431 197 R N 2.489 122.568 120.500 -0.703 0.000 2.474 197 R HA 0.209 4.550 4.340 0.002 0.000 0.295 197 R C -0.004 175.953 176.300 -0.572 0.000 0.980 197 R CA -0.560 55.246 56.100 -0.489 0.000 0.934 197 R CB 1.292 31.365 30.300 -0.378 0.000 1.101 197 R HN 0.836 nan 8.270 nan 0.000 0.469 198 H N 0.095 118.917 119.070 -0.412 0.000 3.051 198 H HA 0.047 4.604 4.556 0.001 0.000 0.218 198 H C -0.093 175.071 175.328 -0.273 0.000 0.898 198 H CA 0.983 56.861 56.048 -0.285 0.000 0.989 198 H CB 0.775 30.510 29.762 -0.045 0.000 1.343 198 H HN 0.686 nan 8.280 nan 0.000 0.499 199 D N -2.133 117.970 120.400 -0.494 0.000 2.186 199 D HA 0.236 4.877 4.640 0.002 0.000 0.316 199 D C 1.379 176.825 176.300 -1.424 0.000 1.071 199 D CA 0.750 54.309 54.000 -0.734 0.000 0.869 199 D CB 0.396 41.057 40.800 -0.232 0.000 1.623 199 D HN 0.435 nan 8.370 nan 0.000 0.531 200 G N 0.459 108.579 108.800 -1.134 0.000 2.135 200 G HA2 -0.250 3.711 3.960 0.002 0.000 0.183 200 G HA3 -0.250 3.711 3.960 0.002 0.000 0.183 200 G C 0.959 175.749 174.900 -0.183 0.000 1.004 200 G CA 0.590 45.200 45.100 -0.817 0.000 0.677 200 G HN 0.716 nan 8.290 nan 0.000 0.512 201 S N -1.555 114.100 115.700 -0.074 0.000 2.527 201 S HA 0.420 4.891 4.470 0.002 0.000 0.222 201 S C 0.749 175.427 174.600 0.129 0.000 0.985 201 S CA 0.809 59.039 58.200 0.051 0.000 0.921 201 S CB 0.705 63.942 63.200 0.062 0.000 0.772 201 S HN 0.986 nan 8.310 nan 0.000 0.529 202 V N 3.190 123.226 119.914 0.203 0.000 2.378 202 V HA 0.385 4.506 4.120 0.002 0.000 0.288 202 V C -0.205 176.068 176.094 0.298 0.000 1.016 202 V CA -1.181 61.276 62.300 0.263 0.000 0.840 202 V CB 1.247 33.278 31.823 0.347 0.000 0.994 202 V HN 0.303 nan 8.190 nan 0.000 0.431 203 N N 2.900 121.679 118.700 0.132 0.000 2.447 203 N HA 0.100 4.841 4.740 0.002 0.000 0.263 203 N C -0.009 175.512 175.510 0.018 0.000 1.226 203 N CA 0.269 53.375 53.050 0.093 0.000 0.906 203 N CB 0.503 38.984 38.487 -0.010 0.000 1.060 203 N HN 0.540 nan 8.380 nan 0.000 0.468 204 F N 0.586 120.526 119.950 -0.016 0.000 2.664 204 F HA 0.159 4.687 4.527 0.002 0.000 0.303 204 F C 0.909 176.723 175.800 0.024 0.000 1.092 204 F CA -0.084 57.942 58.000 0.043 0.000 1.305 204 F CB 0.150 39.256 39.000 0.176 0.000 1.054 204 F HN 0.244 nan 8.300 nan 0.000 0.565 205 T N 3.737 118.325 114.554 0.056 0.000 2.855 205 T HA 0.335 4.686 4.350 0.002 0.000 0.290 205 T C 0.354 175.016 174.700 -0.062 0.000 0.941 205 T CA -0.223 61.899 62.100 0.035 0.000 1.030 205 T CB 0.057 68.929 68.868 0.006 0.000 0.935 205 T HN -0.098 nan 8.240 nan 0.000 0.564 206 R N 2.236 122.755 120.500 0.031 0.000 2.888 206 R HA 0.418 4.759 4.340 0.002 0.000 0.264 206 R C -0.342 176.066 176.300 0.179 0.000 1.045 206 R CA -0.891 55.171 56.100 -0.064 0.000 0.962 206 R CB 1.292 31.237 30.300 -0.592 0.000 1.210 206 R HN 0.590 nan 8.270 nan 0.000 0.479 207 D N -0.532 119.946 120.400 0.129 0.000 2.451 207 D HA -0.022 4.618 4.640 0.002 0.000 0.259 207 D C 0.845 177.346 176.300 0.335 0.000 1.201 207 D CA -0.592 53.534 54.000 0.211 0.000 1.028 207 D CB 0.936 41.826 40.800 0.151 0.000 1.095 207 D HN 0.453 nan 8.370 nan 0.000 0.539 208 W N 0.636 122.044 121.300 0.180 0.000 2.338 208 W HA -0.242 4.419 4.660 0.001 0.000 0.304 208 W C 1.787 178.443 176.519 0.228 0.000 1.212 208 W CA 2.574 60.054 57.345 0.226 0.000 1.264 208 W CB 0.014 29.571 29.460 0.162 0.000 1.142 208 W HN 0.296 nan 8.180 nan 0.000 0.512 209 V N -0.861 119.225 119.914 0.287 0.000 2.323 209 V HA -0.210 3.911 4.120 0.002 0.000 0.244 209 V C 2.208 178.362 176.094 0.100 0.000 1.041 209 V CA 2.345 64.751 62.300 0.177 0.000 1.025 209 V CB -1.202 30.719 31.823 0.163 0.000 0.656 209 V HN 0.025 nan 8.190 nan 0.000 0.451 210 S N -0.292 115.472 115.700 0.107 0.000 2.387 210 S HA -0.205 4.266 4.470 0.002 0.000 0.230 210 S C 1.795 176.491 174.600 0.160 0.000 1.035 210 S CA 2.350 60.598 58.200 0.080 0.000 1.014 210 S CB -0.695 62.465 63.200 -0.067 0.000 0.836 210 S HN 0.754 nan 8.310 nan 0.000 0.466 211 Y N 1.642 121.993 120.300 0.084 0.000 2.516 211 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 211 Y C 2.425 178.241 175.900 -0.141 0.000 1.131 211 Y CA 0.809 58.915 58.100 0.009 0.000 1.281 211 Y CB -0.003 38.371 38.460 -0.143 0.000 1.013 211 Y HN 0.273 nan 8.280 nan 0.000 0.554 212 R N -0.870 119.582 120.500 -0.081 0.000 2.175 212 R HA 0.068 4.409 4.340 0.002 0.000 0.202 212 R C 1.297 177.553 176.300 -0.073 0.000 1.018 212 R CA 0.799 56.803 56.100 -0.159 0.000 1.029 212 R CB -0.124 30.114 30.300 -0.104 0.000 0.959 212 R HN -0.010 nan 8.270 nan 0.000 0.480 213 E N 0.952 121.140 120.200 -0.019 0.000 2.250 213 E HA 0.169 4.520 4.350 0.002 0.000 0.192 213 E C 0.572 177.132 176.600 -0.066 0.000 0.986 213 E CA 1.045 57.422 56.400 -0.038 0.000 0.849 213 E CB 0.557 30.257 29.700 0.000 0.000 0.797 213 E HN 0.528 nan 8.360 nan 0.000 0.482 214 G N 1.133 109.927 108.800 -0.010 0.000 2.697 214 G HA2 0.004 3.965 3.960 0.002 0.000 0.686 214 G HA3 0.004 3.965 3.960 0.002 0.000 0.686 214 G C -0.547 174.342 174.900 -0.019 0.000 1.179 214 G CA -0.414 44.648 45.100 -0.062 0.000 0.765 214 G HN 0.152 nan 8.290 nan 0.000 0.649 215 F N -0.672 119.193 119.950 -0.142 0.000 2.789 215 F HA 0.962 5.490 4.527 0.001 0.000 0.319 215 F C 0.787 176.461 175.800 -0.210 0.000 1.168 215 F CA -0.232 57.623 58.000 -0.242 0.000 0.934 215 F CB 1.021 39.820 39.000 -0.335 0.000 1.375 215 F HN 2.511 nan 8.300 nan 0.000 0.480 216 G N -0.196 108.572 108.800 -0.054 0.000 2.610 216 G HA2 0.093 4.054 3.960 0.002 0.000 0.304 216 G HA3 0.093 4.054 3.960 0.002 0.000 0.304 216 G C -2.187 172.518 174.900 -0.325 0.000 1.309 216 G CA -0.688 44.376 45.100 -0.060 0.000 0.906 216 G HN 1.088 nan 8.290 nan 0.000 0.521 217 Y N -1.227 119.186 120.300 0.188 0.000 2.536 217 Y HA 0.776 5.327 4.550 0.001 0.000 0.347 217 Y C 0.640 176.566 175.900 0.044 0.000 1.000 217 Y CA -0.902 57.255 58.100 0.095 0.000 1.051 217 Y CB 2.116 40.632 38.460 0.093 0.000 1.259 217 Y HN 0.579 nan 8.280 nan 0.000 0.468 218 L N 2.133 123.416 121.223 0.100 0.000 2.346 218 L HA 0.955 5.296 4.340 0.002 0.000 0.274 218 L C -0.556 176.346 176.870 0.053 0.000 1.007 218 L CA -0.851 53.959 54.840 -0.050 0.000 0.818 218 L CB 1.888 43.829 42.059 -0.197 0.000 1.284 218 L HN 0.780 nan 8.230 nan 0.000 0.424 219 A N 2.982 125.843 122.820 0.069 0.000 2.594 219 A HA 0.716 5.037 4.320 0.002 0.000 0.291 219 A C -2.495 175.175 177.584 0.143 0.000 1.105 219 A CA -1.181 50.904 52.037 0.081 0.000 0.694 219 A CB 1.454 20.492 19.000 0.062 0.000 1.291 219 A HN 0.514 nan 8.150 nan 0.000 0.410 220 P HA -0.044 nan 4.420 nan 0.000 0.223 220 P C 0.382 177.818 177.300 0.226 0.000 1.144 220 P CA 1.976 65.138 63.100 0.105 0.000 0.783 220 P CB 0.002 31.727 31.700 0.041 0.000 0.771 221 T N -3.305 111.371 114.554 0.203 0.000 2.876 221 T HA 0.395 4.746 4.350 0.002 0.000 0.289 221 T C -0.210 174.451 174.700 -0.065 0.000 1.014 221 T CA -0.993 61.209 62.100 0.169 0.000 0.986 221 T CB 1.290 70.189 68.868 0.052 0.000 1.021 221 T HN -0.270 nan 8.240 nan 0.000 0.458 222 L N 3.809 124.781 121.223 -0.418 0.000 2.544 222 L HA 0.257 4.598 4.340 0.002 0.000 0.240 222 L C 1.098 177.523 176.870 -0.741 0.000 1.421 222 L CA 0.612 54.894 54.840 -0.929 0.000 1.206 222 L CB -1.016 40.261 42.059 -1.304 0.000 1.463 222 L HN 1.043 nan 8.230 nan 0.000 0.437 223 T N -3.474 110.782 114.554 -0.497 0.000 3.200 223 T HA 0.211 4.562 4.350 0.002 0.000 0.284 223 T C 0.590 175.111 174.700 -0.299 0.000 1.009 223 T CA -0.024 61.662 62.100 -0.690 0.000 0.907 223 T CB -0.002 68.712 68.868 -0.257 0.000 1.120 223 T HN 0.344 nan 8.240 nan 0.000 0.534 224 T N 1.185 115.698 114.554 -0.069 0.000 2.940 224 T HA 0.513 4.863 4.350 0.002 0.000 0.288 224 T C -1.429 173.481 174.700 0.350 0.000 1.045 224 T CA -0.606 61.603 62.100 0.181 0.000 1.018 224 T CB 1.790 70.788 68.868 0.217 0.000 1.151 224 T HN 0.284 nan 8.240 nan 0.000 0.529 225 E N 1.439 121.865 120.200 0.377 0.000 2.171 225 E HA 0.617 4.968 4.350 0.002 0.000 0.271 225 E C -1.069 175.799 176.600 0.446 0.000 0.916 225 E CA -0.582 56.029 56.400 0.353 0.000 0.774 225 E CB 1.420 31.330 29.700 0.350 0.000 1.128 225 E HN 0.547 nan 8.360 nan 0.000 0.403 226 F N -0.602 119.506 119.950 0.262 0.000 2.817 226 F HA 0.572 5.100 4.527 0.002 0.000 0.317 226 F C -1.991 173.818 175.800 0.014 0.000 1.168 226 F CA -1.224 56.782 58.000 0.010 0.000 0.911 226 F CB 1.365 40.326 39.000 -0.065 0.000 1.337 226 F HN 0.500 nan 8.300 nan 0.000 0.464 227 W N 4.115 125.216 121.300 -0.332 0.000 2.802 227 W HA 0.362 5.023 4.660 0.001 0.000 0.331 227 W C -0.359 176.033 176.519 -0.213 0.000 1.021 227 W CA -0.893 56.223 57.345 -0.381 0.000 1.259 227 W CB 2.069 30.965 29.460 -0.939 0.000 1.323 227 W HN 0.858 nan 8.180 nan 0.000 0.432 228 L N 5.217 126.233 121.223 -0.345 0.000 2.051 228 L HA 0.074 4.415 4.340 0.002 0.000 0.214 228 L C 0.922 177.582 176.870 -0.350 0.000 1.076 228 L CA 3.011 57.695 54.840 -0.261 0.000 0.758 228 L CB -0.658 41.277 42.059 -0.207 0.000 0.890 228 L HN 0.698 nan 8.230 nan 0.000 0.433 229 G N -2.017 106.495 108.800 -0.481 0.000 2.801 229 G HA2 -0.165 3.796 3.960 0.002 0.000 0.648 229 G HA3 -0.165 3.796 3.960 0.002 0.000 0.648 229 G C 0.021 174.766 174.900 -0.259 0.000 1.415 229 G CA -0.041 44.929 45.100 -0.217 0.000 0.887 229 G HN 0.238 nan 8.290 nan 0.000 0.627 230 N N -0.091 118.474 118.700 -0.226 0.000 2.166 230 N HA -0.146 4.595 4.740 0.002 0.000 0.186 230 N C 1.982 177.206 175.510 -0.476 0.000 1.019 230 N CA 1.425 54.117 53.050 -0.596 0.000 0.856 230 N CB 0.075 37.678 38.487 -1.473 0.000 0.993 230 N HN 0.602 nan 8.380 nan 0.000 0.426 231 E N 1.695 121.750 120.200 -0.241 0.000 2.077 231 E HA -0.131 4.219 4.350 0.002 0.000 0.193 231 E C 1.449 178.030 176.600 -0.032 0.000 0.989 231 E CA 1.424 57.841 56.400 0.028 0.000 0.800 231 E CB 0.116 29.847 29.700 0.052 0.000 0.746 231 E HN 0.224 nan 8.360 nan 0.000 0.452 232 K N -0.154 120.107 120.400 -0.232 0.000 2.097 232 K HA -0.077 4.244 4.320 0.002 0.000 0.206 232 K C 2.189 178.734 176.600 -0.092 0.000 1.049 232 K CA 1.487 57.579 56.287 -0.325 0.000 0.933 232 K CB -0.187 31.854 32.500 -0.765 0.000 0.717 232 K HN 0.235 nan 8.250 nan 0.000 0.442 233 I N 0.211 120.718 120.570 -0.106 0.000 2.439 233 I HA -0.219 3.952 4.170 0.002 0.000 0.251 233 I C 2.518 178.662 176.117 0.046 0.000 1.139 233 I CA 0.941 62.222 61.300 -0.032 0.000 1.438 233 I CB -0.292 37.689 38.000 -0.032 0.000 1.085 233 I HN 0.219 nan 8.210 nan 0.000 0.427 234 H N 1.869 120.932 119.070 -0.010 0.000 2.256 234 H HA -0.125 4.431 4.556 0.001 0.000 0.299 234 H C 2.109 177.472 175.328 0.059 0.000 1.071 234 H CA 1.865 57.955 56.048 0.071 0.000 1.280 234 H CB -0.484 29.395 29.762 0.195 0.000 1.370 234 H HN 0.129 nan 8.280 nan 0.000 0.490 235 L N -0.401 120.714 121.223 -0.180 0.000 2.129 235 L HA -0.167 4.174 4.340 0.002 0.000 0.212 235 L C 2.530 179.352 176.870 -0.081 0.000 1.087 235 L CA 1.012 55.736 54.840 -0.193 0.000 0.757 235 L CB -0.533 41.519 42.059 -0.012 0.000 0.896 235 L HN 0.305 nan 8.230 nan 0.000 0.434 236 L N 0.133 121.331 121.223 -0.042 0.000 2.007 236 L HA -0.139 4.202 4.340 0.002 0.000 0.205 236 L C 2.666 179.439 176.870 -0.161 0.000 1.073 236 L CA 2.406 57.194 54.840 -0.087 0.000 0.744 236 L CB -0.858 41.125 42.059 -0.127 0.000 0.898 236 L HN 0.358 nan 8.230 nan 0.000 0.435 237 T N -3.273 111.192 114.554 -0.150 0.000 3.155 237 T HA 0.033 4.384 4.350 0.002 0.000 0.264 237 T C 1.580 176.342 174.700 0.104 0.000 1.160 237 T CA 0.576 62.678 62.100 0.002 0.000 1.075 237 T CB -0.823 68.076 68.868 0.052 0.000 0.921 237 T HN 0.427 nan 8.240 nan 0.000 0.533 238 G N 0.529 109.336 108.800 0.011 0.000 2.576 238 G HA2 0.030 3.991 3.960 0.002 0.000 0.210 238 G HA3 0.030 3.991 3.960 0.002 0.000 0.210 238 G C 1.458 176.391 174.900 0.055 0.000 1.143 238 G CA -0.026 45.061 45.100 -0.022 0.000 0.819 238 G HN 0.479 nan 8.290 nan 0.000 0.534 239 Q N -0.041 119.819 119.800 0.101 0.000 1.967 239 Q HA -0.130 4.211 4.340 0.002 0.000 0.210 239 Q C 1.602 177.671 176.000 0.114 0.000 1.005 239 Q CA 1.824 57.697 55.803 0.118 0.000 0.862 239 Q CB -0.202 28.642 28.738 0.178 0.000 0.939 239 Q HN 0.705 nan 8.270 nan 0.000 0.417 240 Q N -1.260 118.647 119.800 0.179 0.000 2.991 240 Q HA 0.655 4.996 4.340 0.002 0.000 0.322 240 Q C -1.538 174.514 176.000 0.087 0.000 0.978 240 Q CA -0.681 55.147 55.803 0.043 0.000 0.787 240 Q CB 1.379 30.046 28.738 -0.118 0.000 1.492 240 Q HN 0.101 nan 8.270 nan 0.000 0.498 241 A N 0.549 123.357 122.820 -0.019 0.000 2.363 241 A HA 0.561 4.882 4.320 0.002 0.000 0.270 241 A C -1.469 176.024 177.584 -0.152 0.000 1.121 241 A CA -0.151 51.908 52.037 0.036 0.000 0.800 241 A CB -0.132 18.885 19.000 0.030 0.000 1.052 241 A HN 0.508 nan 8.150 nan 0.000 0.493 242 Y N 0.322 120.637 120.300 0.024 0.000 2.536 242 Y HA 0.562 5.113 4.550 0.001 0.000 0.347 242 Y C 0.540 176.469 175.900 0.050 0.000 1.000 242 Y CA -0.631 57.487 58.100 0.029 0.000 1.051 242 Y CB 1.707 40.234 38.460 0.111 0.000 1.259 242 Y HN 0.766 nan 8.280 nan 0.000 0.468 243 R N 2.300 122.901 120.500 0.169 0.000 2.368 243 R HA 0.579 4.920 4.340 0.002 0.000 0.302 243 R C -1.697 174.763 176.300 0.268 0.000 1.002 243 R CA -0.829 55.366 56.100 0.158 0.000 0.929 243 R CB 0.839 31.173 30.300 0.056 0.000 1.073 243 R HN 0.695 nan 8.270 nan 0.000 0.464 244 L N 4.442 125.817 121.223 0.254 0.000 2.287 244 L HA 0.469 4.810 4.340 0.002 0.000 0.287 244 L C -0.761 176.210 176.870 0.168 0.000 1.022 244 L CA -0.237 54.686 54.840 0.138 0.000 0.814 244 L CB 1.216 43.171 42.059 -0.172 0.000 1.217 244 L HN 0.621 nan 8.230 nan 0.000 0.420 245 R N 5.328 125.937 120.500 0.181 0.000 2.514 245 R HA 0.692 5.033 4.340 0.002 0.000 0.301 245 R C -1.429 174.828 176.300 -0.072 0.000 0.962 245 R CA -0.539 55.602 56.100 0.067 0.000 0.882 245 R CB 1.084 31.356 30.300 -0.046 0.000 1.143 245 R HN 0.774 nan 8.270 nan 0.000 0.452 246 I N 3.939 124.436 120.570 -0.123 0.000 2.382 246 I HA 0.232 4.403 4.170 0.002 0.000 0.286 246 I C -0.733 175.242 176.117 -0.237 0.000 1.002 246 I CA -0.798 60.368 61.300 -0.222 0.000 1.135 246 I CB 1.857 39.614 38.000 -0.404 0.000 1.288 246 I HN 0.498 nan 8.210 nan 0.000 0.448 247 D N 7.521 127.805 120.400 -0.194 0.000 2.274 247 D HA 0.409 5.050 4.640 0.002 0.000 0.239 247 D C -0.596 175.616 176.300 -0.146 0.000 1.104 247 D CA -0.234 53.678 54.000 -0.146 0.000 0.840 247 D CB 2.147 42.878 40.800 -0.115 0.000 1.100 247 D HN 0.093 nan 8.370 nan 0.000 0.477 248 L N 2.177 123.327 121.223 -0.123 0.000 2.341 248 L HA 0.441 4.782 4.340 0.002 0.000 0.278 248 L C 0.305 177.217 176.870 0.070 0.000 1.005 248 L CA -0.419 54.398 54.840 -0.040 0.000 0.818 248 L CB 1.573 43.641 42.059 0.015 0.000 1.259 248 L HN 0.201 nan 8.230 nan 0.000 0.418 249 T N 1.571 116.109 114.554 -0.026 0.000 2.841 249 T HA 0.445 4.796 4.350 0.002 0.000 0.285 249 T C -0.306 174.298 174.700 -0.160 0.000 0.991 249 T CA -0.753 61.252 62.100 -0.158 0.000 0.966 249 T CB 2.110 70.710 68.868 -0.446 0.000 0.962 249 T HN 0.620 nan 8.240 nan 0.000 0.438 250 D N 0.655 121.022 120.400 -0.054 0.000 2.506 250 D HA 0.149 4.790 4.640 0.002 0.000 0.272 250 D C 0.336 176.500 176.300 -0.225 0.000 1.214 250 D CA -1.109 52.802 54.000 -0.149 0.000 1.067 250 D CB 0.489 41.198 40.800 -0.151 0.000 1.117 250 D HN 0.546 nan 8.370 nan 0.000 0.578 251 W N -0.631 120.648 121.300 -0.035 0.000 3.096 251 W HA 0.141 4.802 4.660 0.001 0.000 0.241 251 W C 0.791 177.324 176.519 0.023 0.000 1.316 251 W CA -0.029 57.297 57.345 -0.033 0.000 1.520 251 W CB -0.068 29.345 29.460 -0.079 0.000 1.128 251 W HN 0.383 nan 8.180 nan 0.000 0.707 252 E N -0.185 120.112 120.200 0.163 0.000 2.569 252 E HA 0.050 4.401 4.350 0.002 0.000 0.205 252 E C -0.227 176.431 176.600 0.096 0.000 1.006 252 E CA -0.137 56.350 56.400 0.145 0.000 0.985 252 E CB -0.499 29.297 29.700 0.160 0.000 1.060 252 E HN 0.249 nan 8.360 nan 0.000 0.460 253 N N 1.104 119.811 118.700 0.011 0.000 2.727 253 N HA -0.140 4.601 4.740 0.002 0.000 0.249 253 N C -0.939 174.583 175.510 0.022 0.000 1.048 253 N CA 0.908 53.928 53.050 -0.050 0.000 0.714 253 N CB -0.905 37.604 38.487 0.035 0.000 0.959 253 N HN 0.045 nan 8.380 nan 0.000 0.544 254 T N 0.133 114.733 114.554 0.077 0.000 2.837 254 T HA 0.333 4.684 4.350 0.002 0.000 0.285 254 T C -0.138 174.665 174.700 0.171 0.000 0.984 254 T CA -0.328 61.920 62.100 0.246 0.000 1.049 254 T CB 0.734 69.835 68.868 0.388 0.000 0.947 254 T HN 0.167 nan 8.240 nan 0.000 0.472 255 H N 1.624 120.758 119.070 0.107 0.000 2.529 255 H HA 0.768 5.325 4.556 0.001 0.000 0.348 255 H C 0.191 175.433 175.328 -0.144 0.000 1.152 255 H CA -0.734 55.325 56.048 0.019 0.000 1.202 255 H CB 1.142 30.890 29.762 -0.023 0.000 1.562 255 H HN 0.362 nan 8.280 nan 0.000 0.515 256 R N 1.307 121.738 120.500 -0.115 0.000 2.643 256 R HA 0.279 4.620 4.340 0.002 0.000 0.269 256 R C -1.389 174.822 176.300 -0.148 0.000 1.037 256 R CA -1.001 54.932 56.100 -0.278 0.000 0.894 256 R CB 2.028 31.825 30.300 -0.838 0.000 1.238 256 R HN 0.672 nan 8.270 nan 0.000 0.459 257 Y N -0.725 119.374 120.300 -0.335 0.000 2.753 257 Y HA 0.936 5.487 4.550 0.002 0.000 0.324 257 Y C -1.305 174.412 175.900 -0.304 0.000 1.147 257 Y CA -1.634 56.270 58.100 -0.327 0.000 1.173 257 Y CB 1.393 39.673 38.460 -0.300 0.000 1.361 257 Y HN 0.666 nan 8.280 nan 0.000 0.545 258 A N 1.283 123.871 122.820 -0.386 0.000 2.512 258 A HA 0.553 4.874 4.320 0.002 0.000 0.294 258 A C -2.338 175.083 177.584 -0.272 0.000 1.054 258 A CA -0.687 51.110 52.037 -0.399 0.000 0.756 258 A CB 0.989 19.926 19.000 -0.105 0.000 1.293 258 A HN 0.683 nan 8.150 nan 0.000 0.395 259 D N 0.973 121.075 120.400 -0.498 0.000 2.391 259 D HA 0.597 5.238 4.640 0.002 0.000 0.245 259 D C -1.467 174.547 176.300 -0.477 0.000 1.069 259 D CA 0.517 54.353 54.000 -0.273 0.000 0.831 259 D CB 1.029 41.772 40.800 -0.095 0.000 1.204 259 D HN 0.380 nan 8.370 nan 0.000 0.503 260 Y N 0.464 120.762 120.300 -0.003 0.000 2.331 260 Y HA 0.542 5.093 4.550 0.001 0.000 0.334 260 Y C 0.942 176.949 175.900 0.178 0.000 0.960 260 Y CA -1.009 57.128 58.100 0.062 0.000 1.130 260 Y CB 2.146 40.618 38.460 0.019 0.000 1.164 260 Y HN 0.386 nan 8.280 nan 0.000 0.458 261 G N 1.681 110.678 108.800 0.327 0.000 2.420 261 G HA2 0.322 4.283 3.960 0.002 0.000 0.284 261 G HA3 0.322 4.283 3.960 0.002 0.000 0.284 261 G C -0.270 174.908 174.900 0.464 0.000 1.177 261 G CA -0.261 45.017 45.100 0.297 0.000 0.841 261 G HN 1.009 nan 8.290 nan 0.000 0.527 262 H N -0.619 118.646 119.070 0.326 0.000 2.899 262 H HA -0.208 4.348 4.556 0.001 0.000 0.282 262 H C 0.220 175.810 175.328 0.436 0.000 1.198 262 H CA 0.891 57.151 56.048 0.352 0.000 1.140 262 H CB -1.679 28.278 29.762 0.325 0.000 1.317 262 H HN 0.520 nan 8.280 nan 0.000 0.375 263 F N 2.771 122.942 119.950 0.368 0.000 2.572 263 F HA 0.318 4.846 4.527 0.001 0.000 0.370 263 F C 0.612 176.591 175.800 0.298 0.000 1.103 263 F CA 0.631 58.829 58.000 0.330 0.000 1.286 263 F CB 0.543 39.702 39.000 0.266 0.000 1.105 263 F HN 0.300 nan 8.300 nan 0.000 0.583 264 K N 5.257 125.327 120.400 -0.550 0.000 2.625 264 K HA 0.612 4.933 4.320 0.002 0.000 0.284 264 K C -2.461 173.890 176.600 -0.415 0.000 0.984 264 K CA -0.923 55.159 56.287 -0.342 0.000 0.865 264 K CB 1.008 33.536 32.500 0.048 0.000 1.468 264 K HN 0.615 nan 8.250 nan 0.000 0.407 265 L N 2.111 123.248 121.223 -0.142 0.000 2.329 265 L HA 0.553 4.894 4.340 0.002 0.000 0.279 265 L C 0.122 177.139 176.870 0.245 0.000 1.014 265 L CA -1.053 53.818 54.840 0.051 0.000 0.814 265 L CB 2.120 44.291 42.059 0.186 0.000 1.257 265 L HN 1.011 nan 8.230 nan 0.000 0.424 266 T N -0.123 114.528 114.554 0.162 0.000 2.788 266 T HA 0.347 4.698 4.350 0.002 0.000 0.287 266 T C -2.309 172.306 174.700 -0.142 0.000 1.007 266 T CA -1.457 60.695 62.100 0.086 0.000 1.005 266 T CB 0.783 69.663 68.868 0.020 0.000 1.012 266 T HN 0.355 nan 8.240 nan 0.000 0.530 267 P HA 0.080 nan 4.420 nan 0.000 0.271 267 P C 0.672 177.623 177.300 -0.581 0.000 1.244 267 P CA -0.248 62.350 63.100 -0.837 0.000 0.793 267 P CB 0.621 32.095 31.700 -0.377 0.000 0.984 268 E N 0.264 120.072 120.200 -0.655 0.000 2.209 268 E HA -0.136 4.215 4.350 0.002 0.000 0.196 268 E C 1.659 178.074 176.600 -0.309 0.000 0.993 268 E CA 1.169 57.126 56.400 -0.739 0.000 0.819 268 E CB -0.116 29.374 29.700 -0.349 0.000 0.745 268 E HN 0.363 nan 8.360 nan 0.000 0.477 269 S N 0.789 116.364 115.700 -0.208 0.000 2.383 269 S HA -0.185 4.286 4.470 0.002 0.000 0.229 269 S C 1.447 175.985 174.600 -0.104 0.000 1.030 269 S CA 1.443 59.571 58.200 -0.120 0.000 1.002 269 S CB -0.154 62.996 63.200 -0.083 0.000 0.829 269 S HN 0.264 nan 8.310 nan 0.000 0.467 270 D N 0.309 120.642 120.400 -0.112 0.000 2.336 270 D HA 0.161 4.802 4.640 0.002 0.000 0.228 270 D C 0.501 176.793 176.300 -0.013 0.000 1.120 270 D CA 0.103 54.072 54.000 -0.051 0.000 0.839 270 D CB 0.039 40.818 40.800 -0.035 0.000 0.932 270 D HN 0.034 nan 8.370 nan 0.000 0.509 271 E N -0.758 119.407 120.200 -0.059 0.000 2.857 271 E HA -0.287 4.064 4.350 0.002 0.000 0.341 271 E C -0.563 176.016 176.600 -0.035 0.000 1.399 271 E CA 0.989 57.448 56.400 0.098 0.000 1.280 271 E CB -1.219 28.622 29.700 0.235 0.000 1.773 271 E HN 0.324 nan 8.360 nan 0.000 0.549 272 Y N 0.478 121.017 120.300 0.398 0.000 2.640 272 Y HA 0.286 4.837 4.550 0.001 0.000 0.295 272 Y C 0.380 176.553 175.900 0.454 0.000 1.023 272 Y CA -0.276 58.011 58.100 0.312 0.000 1.163 272 Y CB 0.610 39.177 38.460 0.178 0.000 1.145 272 Y HN 0.173 nan 8.280 nan 0.000 0.609 273 R N 1.595 122.322 120.500 0.378 0.000 2.538 273 R HA 0.187 4.528 4.340 0.002 0.000 0.282 273 R C -0.375 175.976 176.300 0.086 0.000 1.009 273 R CA -0.338 55.922 56.100 0.266 0.000 1.063 273 R CB 0.427 30.812 30.300 0.141 0.000 0.945 273 R HN 0.422 nan 8.270 nan 0.000 0.414 274 L N 6.376 127.493 121.223 -0.176 0.000 2.319 274 L HA 0.357 4.698 4.340 0.002 0.000 0.280 274 L C -1.350 175.338 176.870 -0.303 0.000 1.099 274 L CA 0.287 54.750 54.840 -0.628 0.000 0.828 274 L CB 0.631 41.967 42.059 -1.205 0.000 1.150 274 L HN 0.572 nan 8.230 nan 0.000 0.442 275 F N 6.825 126.515 119.950 -0.435 0.000 2.561 275 F HA 0.680 5.208 4.527 0.002 0.000 0.313 275 F C -1.564 174.157 175.800 -0.131 0.000 1.126 275 F CA -0.590 57.231 58.000 -0.299 0.000 0.918 275 F CB 1.376 40.263 39.000 -0.189 0.000 1.199 275 F HN 0.555 nan 8.300 nan 0.000 0.444 276 Y N 1.899 121.715 120.300 -0.808 0.000 2.571 276 Y HA 0.476 5.027 4.550 0.001 0.000 0.341 276 Y C 0.371 175.945 175.900 -0.544 0.000 1.076 276 Y CA -0.653 57.254 58.100 -0.321 0.000 1.029 276 Y CB 0.839 39.383 38.460 0.140 0.000 1.308 276 Y HN 0.480 nan 8.280 nan 0.000 0.461 277 S N 2.250 118.010 115.700 0.100 0.000 2.357 277 S HA 0.136 4.607 4.470 0.002 0.000 0.221 277 S C 0.431 175.154 174.600 0.205 0.000 1.031 277 S CA 1.477 59.696 58.200 0.032 0.000 0.982 277 S CB -0.320 62.930 63.200 0.085 0.000 0.853 277 S HN 0.906 nan 8.310 nan 0.000 0.458 278 M N -2.137 117.770 119.600 0.512 0.000 3.231 278 M HA 0.418 4.899 4.480 0.002 0.000 0.282 278 M C -1.790 174.795 176.300 0.474 0.000 1.126 278 M CA -1.070 54.567 55.300 0.561 0.000 0.820 278 M CB 0.932 33.717 32.600 0.308 0.000 1.624 278 M HN 0.004 nan 8.290 nan 0.000 0.535 279 Y N 2.047 122.445 120.300 0.164 0.000 2.452 279 Y HA 0.428 4.979 4.550 0.002 0.000 0.348 279 Y C -0.076 175.737 175.900 -0.145 0.000 0.985 279 Y CA -0.530 57.405 58.100 -0.276 0.000 1.214 279 Y CB 0.697 38.987 38.460 -0.283 0.000 1.136 279 Y HN 0.651 nan 8.280 nan 0.000 0.523 280 L N 4.051 125.018 121.223 -0.426 0.000 1.973 280 L HA 0.056 4.397 4.340 0.002 0.000 0.208 280 L C 0.599 177.196 176.870 -0.454 0.000 1.073 280 L CA 1.449 56.114 54.840 -0.290 0.000 0.746 280 L CB -1.040 40.913 42.059 -0.177 0.000 0.891 280 L HN 0.787 nan 8.230 nan 0.000 0.433 281 D N -3.894 115.999 120.400 -0.846 0.000 2.738 281 D HA 0.506 5.147 4.640 0.002 0.000 0.308 281 D C -0.940 174.768 176.300 -0.986 0.000 1.311 281 D CA 0.407 53.983 54.000 -0.707 0.000 0.799 281 D CB 1.562 42.212 40.800 -0.249 0.000 1.332 281 D HN 0.335 nan 8.370 nan 0.000 0.441 282 G N -0.136 108.214 108.800 -0.749 0.000 2.329 282 G HA2 0.341 4.302 3.960 0.002 0.000 0.308 282 G HA3 0.341 4.302 3.960 0.002 0.000 0.308 282 G C -0.868 173.649 174.900 -0.638 0.000 1.587 282 G CA 0.138 44.502 45.100 -1.227 0.000 0.978 282 G HN 0.540 nan 8.290 nan 0.000 0.685 283 D N -0.688 119.289 120.400 -0.705 0.000 2.363 283 D HA 0.412 5.053 4.640 0.002 0.000 0.214 283 D C 1.786 177.857 176.300 -0.381 0.000 1.093 283 D CA 1.125 54.907 54.000 -0.363 0.000 0.837 283 D CB 0.669 41.314 40.800 -0.257 0.000 0.948 283 D HN 0.709 nan 8.370 nan 0.000 0.507 284 A N 0.403 123.004 122.820 -0.364 0.000 1.943 284 A HA 0.598 4.919 4.320 0.002 0.000 0.213 284 A C 1.375 179.022 177.584 0.104 0.000 1.181 284 A CA 0.773 52.652 52.037 -0.263 0.000 0.653 284 A CB -0.247 18.575 19.000 -0.296 0.000 0.833 284 A HN 0.613 nan 8.150 nan 0.000 0.451 285 G N -1.203 107.702 108.800 0.175 0.000 2.362 285 G HA2 0.056 4.017 3.960 0.002 0.000 0.656 285 G HA3 0.056 4.017 3.960 0.002 0.000 0.656 285 G C -0.943 174.025 174.900 0.113 0.000 1.376 285 G CA -0.213 44.949 45.100 0.104 0.000 0.971 285 G HN 0.263 nan 8.290 nan 0.000 0.636 286 N N 0.820 119.345 118.700 -0.292 0.000 3.322 286 N HA 0.426 5.167 4.740 0.002 0.000 0.290 286 N C 1.613 177.029 175.510 -0.156 0.000 1.297 286 N CA 0.661 53.480 53.050 -0.385 0.000 1.167 286 N CB 0.540 38.599 38.487 -0.714 0.000 1.434 286 N HN 0.961 nan 8.380 nan 0.000 0.526 287 A N 1.207 123.742 122.820 -0.475 0.000 1.972 287 A HA -0.114 4.207 4.320 0.002 0.000 0.219 287 A C 1.430 178.956 177.584 -0.097 0.000 1.169 287 A CA 0.884 52.451 52.037 -0.783 0.000 0.635 287 A CB -0.534 17.097 19.000 -2.281 0.000 0.810 287 A HN 0.436 nan 8.150 nan 0.000 0.446 288 F N 0.509 120.452 119.950 -0.011 0.000 2.408 288 F HA -0.060 4.468 4.527 0.001 0.000 0.300 288 F C 0.827 176.817 175.800 0.316 0.000 1.090 288 F CA 0.652 58.760 58.000 0.179 0.000 1.427 288 F CB -0.354 38.520 39.000 -0.210 0.000 1.070 288 F HN 0.202 nan 8.300 nan 0.000 0.549 289 D N 0.054 120.702 120.400 0.413 0.000 2.561 289 D HA 0.308 4.949 4.640 0.002 0.000 0.232 289 D C 1.131 177.547 176.300 0.194 0.000 1.198 289 D CA 0.574 54.748 54.000 0.291 0.000 0.826 289 D CB -0.239 40.700 40.800 0.232 0.000 0.992 289 D HN 0.219 nan 8.370 nan 0.000 0.490 290 G N 0.963 109.901 108.800 0.229 0.000 2.880 290 G HA2 -0.203 3.758 3.960 0.002 0.000 0.617 290 G HA3 -0.203 3.758 3.960 0.002 0.000 0.617 290 G C -0.823 174.230 174.900 0.254 0.000 1.493 290 G CA -0.727 44.502 45.100 0.214 0.000 0.916 290 G HN 0.215 nan 8.290 nan 0.000 0.553 291 F N 0.319 120.328 119.950 0.098 0.000 2.581 291 F HA 0.528 5.056 4.527 0.002 0.000 0.311 291 F C -0.416 175.397 175.800 0.022 0.000 1.113 291 F CA -1.368 56.593 58.000 -0.064 0.000 0.935 291 F CB 1.968 40.732 39.000 -0.394 0.000 1.232 291 F HN 0.372 nan 8.300 nan 0.000 0.445 292 D N 6.525 126.342 120.400 -0.971 0.000 2.671 292 D HA 0.043 4.684 4.640 0.002 0.000 0.228 292 D C 1.369 177.152 176.300 -0.863 0.000 1.102 292 D CA 0.503 54.103 54.000 -0.668 0.000 1.044 292 D CB -0.370 40.130 40.800 -0.500 0.000 1.113 292 D HN 0.489 nan 8.370 nan 0.000 0.480 293 F N 0.854 120.508 119.950 -0.494 0.000 2.236 293 F HA -0.169 4.359 4.527 0.002 0.000 0.302 293 F C 2.389 178.145 175.800 -0.074 0.000 1.073 293 F CA 1.332 59.273 58.000 -0.098 0.000 1.336 293 F CB 0.017 39.072 39.000 0.093 0.000 1.040 293 F HN 0.451 nan 8.300 nan 0.000 0.507 294 G N -0.839 107.997 108.800 0.059 0.000 2.194 294 G HA2 -0.286 3.675 3.960 0.002 0.000 0.236 294 G HA3 -0.286 3.675 3.960 0.002 0.000 0.236 294 G C 0.810 175.754 174.900 0.074 0.000 0.987 294 G CA 0.445 45.569 45.100 0.040 0.000 0.635 294 G HN 0.317 nan 8.290 nan 0.000 0.520 295 D N 0.346 120.810 120.400 0.107 0.000 2.149 295 D HA 0.258 4.899 4.640 0.002 0.000 0.201 295 D C 0.773 177.102 176.300 0.049 0.000 0.972 295 D CA 1.697 55.743 54.000 0.076 0.000 0.835 295 D CB 0.224 41.060 40.800 0.061 0.000 0.966 295 D HN 0.603 nan 8.370 nan 0.000 0.476 296 D N -2.691 117.739 120.400 0.051 0.000 2.886 296 D HA 0.188 4.829 4.640 0.002 0.000 0.216 296 D C -2.279 174.055 176.300 0.057 0.000 1.256 296 D CA -1.510 52.518 54.000 0.047 0.000 0.844 296 D CB 2.013 42.839 40.800 0.044 0.000 1.669 296 D HN -0.349 nan 8.370 nan 0.000 0.513 297 P HA -0.180 nan 4.420 nan 0.000 0.219 297 P C 0.493 177.828 177.300 0.058 0.000 1.145 297 P CA 1.310 64.429 63.100 0.032 0.000 0.813 297 P CB 0.179 31.889 31.700 0.016 0.000 0.771 298 Q N -1.635 118.233 119.800 0.113 0.000 2.360 298 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 298 Q C 1.097 177.271 176.000 0.289 0.000 0.915 298 Q CA 0.104 56.023 55.803 0.193 0.000 0.943 298 Q CB -0.179 28.743 28.738 0.307 0.000 1.064 298 Q HN 0.301 nan 8.270 nan 0.000 0.511 299 D N 1.980 122.503 120.400 0.204 0.000 2.126 299 D HA -0.236 4.404 4.640 0.002 0.000 0.190 299 D C 1.635 178.066 176.300 0.218 0.000 1.001 299 D CA 1.455 55.576 54.000 0.201 0.000 0.841 299 D CB -0.029 40.887 40.800 0.193 0.000 0.949 299 D HN 0.186 nan 8.370 nan 0.000 0.446 300 K N -0.392 120.106 120.400 0.162 0.000 2.063 300 K HA -0.183 4.138 4.320 0.002 0.000 0.208 300 K C 2.193 178.861 176.600 0.112 0.000 1.048 300 K CA 0.985 57.354 56.287 0.138 0.000 0.928 300 K CB -0.372 32.169 32.500 0.068 0.000 0.713 300 K HN 0.115 nan 8.250 nan 0.000 0.442 301 F N 0.219 120.145 119.950 -0.041 0.000 2.171 301 F HA -0.165 4.363 4.527 0.001 0.000 0.300 301 F C 1.231 176.916 175.800 -0.192 0.000 1.090 301 F CA 1.288 59.194 58.000 -0.156 0.000 1.293 301 F CB -0.135 38.690 39.000 -0.291 0.000 1.013 301 F HN 0.046 nan 8.300 nan 0.000 0.486 302 Y N 0.160 120.422 120.300 -0.063 0.000 2.490 302 Y HA 0.073 4.624 4.550 0.001 0.000 0.281 302 Y C 1.979 177.744 175.900 -0.224 0.000 1.174 302 Y CA 0.874 58.861 58.100 -0.188 0.000 1.295 302 Y CB -0.619 37.816 38.460 -0.041 0.000 1.062 302 Y HN 0.216 nan 8.280 nan 0.000 0.522 303 T N -5.083 109.449 114.554 -0.035 0.000 3.091 303 T HA 0.102 4.453 4.350 0.002 0.000 0.277 303 T C 0.613 175.221 174.700 -0.153 0.000 0.996 303 T CA -0.040 62.023 62.100 -0.062 0.000 0.897 303 T CB -0.395 68.585 68.868 0.185 0.000 1.109 303 T HN 0.091 nan 8.240 nan 0.000 0.534 304 T N 0.760 115.216 114.554 -0.163 0.000 2.884 304 T HA 0.256 4.607 4.350 0.002 0.000 0.298 304 T C 0.587 175.162 174.700 -0.207 0.000 0.998 304 T CA -0.053 62.004 62.100 -0.072 0.000 1.124 304 T CB 0.735 69.567 68.868 -0.061 0.000 0.931 304 T HN 0.388 nan 8.240 nan 0.000 0.531 305 H N 2.657 121.798 119.070 0.118 0.000 2.595 305 H HA 0.325 4.882 4.556 0.001 0.000 0.265 305 H C 0.530 175.789 175.328 -0.115 0.000 0.953 305 H CA -0.391 55.682 56.048 0.040 0.000 1.197 305 H CB 0.044 29.848 29.762 0.069 0.000 1.438 305 H HN 0.377 nan 8.280 nan 0.000 0.531 306 L N 1.258 122.472 121.223 -0.016 0.000 2.578 306 L HA 0.169 4.510 4.340 0.002 0.000 0.279 306 L C 1.376 178.119 176.870 -0.213 0.000 1.227 306 L CA 1.282 55.957 54.840 -0.275 0.000 0.900 306 L CB -0.300 41.530 42.059 -0.381 0.000 1.144 306 L HN 0.580 nan 8.230 nan 0.000 0.496 307 G N 3.491 112.159 108.800 -0.219 0.000 2.212 307 G HA2 -0.271 3.689 3.960 0.002 0.000 0.266 307 G HA3 -0.271 3.689 3.960 0.002 0.000 0.266 307 G C 0.550 175.445 174.900 -0.008 0.000 0.978 307 G CA 0.461 45.515 45.100 -0.077 0.000 0.632 307 G HN 0.574 nan 8.290 nan 0.000 0.537 308 M N -0.043 119.558 119.600 0.002 0.000 2.245 308 M HA 0.482 4.963 4.480 0.002 0.000 0.330 308 M C 0.733 177.190 176.300 0.263 0.000 1.098 308 M CA -0.322 55.045 55.300 0.112 0.000 1.172 308 M CB 0.458 33.149 32.600 0.151 0.000 1.467 308 M HN 0.057 nan 8.290 nan 0.000 0.454 309 L N 1.373 122.758 121.223 0.270 0.000 2.379 309 L HA 0.407 4.748 4.340 0.002 0.000 0.269 309 L C -0.226 176.901 176.870 0.428 0.000 1.084 309 L CA -0.046 55.009 54.840 0.360 0.000 0.802 309 L CB 0.318 42.512 42.059 0.225 0.000 1.175 309 L HN 0.411 nan 8.230 nan 0.000 0.448 310 F N 0.792 120.948 119.950 0.342 0.000 2.450 310 F HA 0.456 4.984 4.527 0.002 0.000 0.339 310 F C 0.303 176.226 175.800 0.205 0.000 1.146 310 F CA 0.449 58.465 58.000 0.026 0.000 1.267 310 F CB 0.821 39.816 39.000 -0.008 0.000 1.178 310 F HN 0.432 nan 8.300 nan 0.000 0.585 311 S N 1.546 116.937 115.700 -0.516 0.000 2.533 311 S HA 0.481 4.952 4.470 0.002 0.000 0.271 311 S C -0.604 173.783 174.600 -0.354 0.000 1.143 311 S CA -0.762 57.354 58.200 -0.140 0.000 0.891 311 S CB 1.733 64.879 63.200 -0.090 0.000 1.105 311 S HN 0.850 nan 8.310 nan 0.000 0.468 312 T N -0.794 113.753 114.554 -0.012 0.000 2.938 312 T HA 0.621 4.972 4.350 0.002 0.000 0.285 312 T C -2.524 172.167 174.700 -0.014 0.000 1.028 312 T CA -2.278 59.782 62.100 -0.067 0.000 1.005 312 T CB 1.118 70.080 68.868 0.156 0.000 1.157 312 T HN 0.186 nan 8.240 nan 0.000 0.550 313 P HA -0.024 nan 4.420 nan 0.000 0.228 313 P C 0.977 178.285 177.300 0.014 0.000 1.151 313 P CA 0.773 63.868 63.100 -0.008 0.000 0.770 313 P CB 0.104 31.798 31.700 -0.010 0.000 0.786 314 E N -0.896 119.332 120.200 0.047 0.000 2.562 314 E HA 0.064 4.414 4.350 0.002 0.000 0.214 314 E C 0.327 176.945 176.600 0.031 0.000 0.979 314 E CA -0.054 56.371 56.400 0.041 0.000 1.002 314 E CB 0.184 29.917 29.700 0.055 0.000 1.048 314 E HN 0.083 nan 8.360 nan 0.000 0.488 315 R N 1.543 122.071 120.500 0.047 0.000 2.545 315 R HA 0.166 4.506 4.340 0.002 0.000 0.289 315 R C -1.278 175.022 176.300 -0.000 0.000 1.327 315 R CA -0.391 55.707 56.100 -0.002 0.000 1.040 315 R CB 0.521 30.815 30.300 -0.010 0.000 1.176 315 R HN -0.146 nan 8.270 nan 0.000 0.518 316 D N 2.354 122.740 120.400 -0.024 0.000 2.312 316 D HA 0.089 4.730 4.640 0.002 0.000 0.252 316 D C -0.452 175.837 176.300 -0.017 0.000 1.150 316 D CA 0.288 54.279 54.000 -0.015 0.000 0.870 316 D CB 0.892 41.679 40.800 -0.022 0.000 1.153 316 D HN 0.747 nan 8.370 nan 0.000 0.457 317 N N 2.531 121.237 118.700 0.011 0.000 2.217 317 N HA 0.033 4.774 4.740 0.002 0.000 0.239 317 N C -0.719 174.821 175.510 0.049 0.000 1.330 317 N CA -0.481 52.585 53.050 0.027 0.000 0.838 317 N CB 0.758 39.281 38.487 0.059 0.000 1.287 317 N HN 0.474 nan 8.380 nan 0.000 0.498 318 D N 0.067 120.495 120.400 0.048 0.000 2.403 318 D HA 0.148 4.789 4.640 0.002 0.000 0.278 318 D C 0.654 176.999 176.300 0.075 0.000 1.230 318 D CA -0.013 54.027 54.000 0.065 0.000 1.062 318 D CB 0.635 41.483 40.800 0.081 0.000 1.119 318 D HN -0.272 nan 8.370 nan 0.000 0.557 319 K N -1.510 118.947 120.400 0.096 0.000 2.478 319 K HA 0.114 4.434 4.320 0.002 0.000 0.205 319 K C -0.877 175.815 176.600 0.153 0.000 1.033 319 K CA -0.437 55.924 56.287 0.124 0.000 1.091 319 K CB -0.046 32.544 32.500 0.151 0.000 0.844 319 K HN 0.559 nan 8.250 nan 0.000 0.507 320 Y N 2.152 122.428 120.300 -0.039 0.000 2.387 320 Y HA 0.033 4.585 4.550 0.002 0.000 0.330 320 Y C 1.489 177.358 175.900 -0.052 0.000 1.133 320 Y CA -0.523 57.527 58.100 -0.083 0.000 1.152 320 Y CB 1.242 39.637 38.460 -0.108 0.000 1.215 320 Y HN 0.096 nan 8.280 nan 0.000 0.466 321 E N 2.533 122.643 120.200 -0.149 0.000 2.268 321 E HA 0.007 4.358 4.350 0.002 0.000 0.195 321 E C 0.687 176.936 176.600 -0.585 0.000 0.995 321 E CA 0.782 57.005 56.400 -0.296 0.000 0.836 321 E CB -0.018 29.571 29.700 -0.185 0.000 0.763 321 E HN 0.729 nan 8.360 nan 0.000 0.491 322 G N 0.660 108.588 108.800 -1.453 0.000 2.736 322 G HA2 0.303 4.264 3.960 0.002 0.000 0.229 322 G HA3 0.303 4.264 3.960 0.002 0.000 0.229 322 G C -0.983 173.620 174.900 -0.494 0.000 1.380 322 G CA -0.338 44.131 45.100 -1.052 0.000 1.040 322 G HN 0.109 nan 8.290 nan 0.000 0.568 323 S N -1.408 114.219 115.700 -0.123 0.000 2.667 323 S HA 0.300 4.771 4.470 0.002 0.000 0.304 323 S C 1.093 175.787 174.600 0.157 0.000 1.135 323 S CA -0.778 57.452 58.200 0.050 0.000 1.125 323 S CB -0.032 63.171 63.200 0.006 0.000 0.996 323 S HN 0.552 nan 8.310 nan 0.000 0.474 324 c N 3.605 122.326 118.600 0.203 0.000 2.413 324 c HA -0.112 4.459 4.570 0.002 0.000 0.277 324 c C 2.995 177.106 174.090 0.035 0.000 1.228 324 c CA 1.359 57.740 56.329 0.087 0.000 1.731 324 c CB -1.586 40.927 42.510 0.005 0.000 2.042 324 c HN 0.977 nan 8.230 nan 0.000 0.468 325 A N -0.024 122.802 122.820 0.009 0.000 1.883 325 A HA -0.268 4.053 4.320 0.002 0.000 0.217 325 A C 2.184 179.748 177.584 -0.033 0.000 1.186 325 A CA 2.122 54.143 52.037 -0.026 0.000 0.624 325 A CB -0.723 18.227 19.000 -0.083 0.000 0.822 325 A HN 0.735 nan 8.150 nan 0.000 0.444 326 E N -0.608 119.567 120.200 -0.041 0.000 2.072 326 E HA -0.210 4.141 4.350 0.002 0.000 0.191 326 E C 2.224 178.687 176.600 -0.229 0.000 0.985 326 E CA 1.123 57.466 56.400 -0.094 0.000 0.801 326 E CB -0.158 29.503 29.700 -0.064 0.000 0.750 326 E HN 0.755 nan 8.360 nan 0.000 0.452 327 Q N -0.048 119.637 119.800 -0.192 0.000 2.124 327 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 327 Q C 0.984 176.863 176.000 -0.200 0.000 0.977 327 Q CA 1.300 56.892 55.803 -0.351 0.000 0.850 327 Q CB 0.136 28.958 28.738 0.140 0.000 0.901 327 Q HN 0.234 nan 8.270 nan 0.000 0.429 328 D N -1.117 119.273 120.400 -0.016 0.000 2.363 328 D HA 0.107 4.748 4.640 0.002 0.000 0.214 328 D C 0.216 176.570 176.300 0.089 0.000 1.093 328 D CA 0.408 54.474 54.000 0.110 0.000 0.837 328 D CB 0.493 41.424 40.800 0.219 0.000 0.948 328 D HN 0.292 nan 8.370 nan 0.000 0.507 329 G N 1.961 110.755 108.800 -0.010 0.000 2.386 329 G HA2 -0.202 3.759 3.960 0.002 0.000 0.295 329 G HA3 -0.202 3.759 3.960 0.002 0.000 0.295 329 G C 0.308 175.239 174.900 0.051 0.000 0.979 329 G CA 0.975 46.074 45.100 -0.002 0.000 1.193 329 G HN 0.464 nan 8.290 nan 0.000 0.508 330 S N -1.169 114.560 115.700 0.049 0.000 2.688 330 S HA 0.866 5.337 4.470 0.002 0.000 0.275 330 S C -0.185 174.307 174.600 -0.179 0.000 1.175 330 S CA -0.115 58.120 58.200 0.059 0.000 0.818 330 S CB 1.881 65.175 63.200 0.157 0.000 1.157 330 S HN 1.763 nan 8.310 nan 0.000 0.482 331 G N 0.497 109.022 108.800 -0.459 0.000 2.814 331 G HA2 0.557 4.518 3.960 0.002 0.000 0.300 331 G HA3 0.557 4.518 3.960 0.002 0.000 0.300 331 G C -1.200 173.087 174.900 -1.022 0.000 1.406 331 G CA -0.543 43.774 45.100 -1.305 0.000 1.041 331 G HN 0.587 nan 8.290 nan 0.000 0.532 332 W N 3.194 123.716 121.300 -1.297 0.000 3.018 332 W HA 0.426 5.087 4.660 0.001 0.000 0.352 332 W C -1.146 174.826 176.519 -0.911 0.000 1.230 332 W CA -1.332 55.465 57.345 -0.914 0.000 1.162 332 W CB 1.560 30.931 29.460 -0.148 0.000 1.483 332 W HN 0.355 nan 8.180 nan 0.000 0.584 333 W N 4.807 125.756 121.300 -0.584 0.000 1.496 333 W HA 0.164 4.825 4.660 0.001 0.000 0.422 333 W C 0.035 176.639 176.519 0.141 0.000 0.638 333 W CA -0.265 56.960 57.345 -0.200 0.000 2.105 333 W CB -0.361 28.957 29.460 -0.237 0.000 1.639 333 W HN -0.137 nan 8.180 nan 0.000 0.304 334 M N 1.038 120.780 119.600 0.237 0.000 2.248 334 M HA -0.066 4.415 4.480 0.002 0.000 0.345 334 M C 0.843 177.203 176.300 0.099 0.000 1.243 334 M CA 0.751 56.185 55.300 0.223 0.000 1.090 334 M CB 0.309 32.972 32.600 0.105 0.000 1.683 334 M HN 0.183 nan 8.290 nan 0.000 0.450 335 N N 2.492 121.192 118.700 0.001 0.000 1.828 335 N HA 0.188 4.929 4.740 0.002 0.000 0.179 335 N C -0.026 175.461 175.510 -0.038 0.000 1.289 335 N CA -0.016 53.001 53.050 -0.055 0.000 1.010 335 N CB 0.423 38.798 38.487 -0.187 0.000 1.248 335 N HN 0.552 nan 8.380 nan 0.000 0.352 336 R N 0.091 120.560 120.500 -0.052 0.000 4.394 336 R HA 0.387 4.728 4.340 0.002 0.000 0.257 336 R C -0.542 175.569 176.300 -0.315 0.000 1.727 336 R CA 0.187 56.197 56.100 -0.150 0.000 1.497 336 R CB -1.255 28.932 30.300 -0.189 0.000 1.406 336 R HN 0.583 nan 8.270 nan 0.000 0.745 337 c N -1.603 116.849 118.600 -0.247 0.000 0.197 337 c HA -0.199 4.372 4.570 0.002 0.000 0.018 337 c C -0.706 173.289 174.090 -0.158 0.000 0.176 337 c CA 0.536 56.684 56.329 -0.303 0.000 0.500 337 c CB -1.438 40.707 42.510 -0.608 0.000 3.212 337 c HN 0.922 nan 8.230 nan 0.000 1.118 338 H N -0.827 118.175 119.070 -0.114 0.000 3.014 338 H HA 0.751 5.308 4.556 0.001 0.000 0.337 338 H C -0.272 175.201 175.328 0.240 0.000 1.320 338 H CA 0.066 56.210 56.048 0.161 0.000 1.128 338 H CB 1.002 30.925 29.762 0.268 0.000 1.862 338 H HN 1.134 nan 8.280 nan 0.000 0.536 339 A N 1.070 124.374 122.820 0.807 0.000 2.074 339 A HA 0.563 4.884 4.320 0.002 0.000 0.200 339 A C 0.984 178.756 177.584 0.313 0.000 1.335 339 A CA 0.517 52.937 52.037 0.638 0.000 0.922 339 A CB -0.072 19.236 19.000 0.514 0.000 0.972 339 A HN 1.023 nan 8.150 nan 0.000 0.475 340 G N -0.905 108.077 108.800 0.305 0.000 2.557 340 G HA2 0.512 4.473 3.960 0.002 0.000 0.310 340 G HA3 0.512 4.473 3.960 0.002 0.000 0.310 340 G C -1.102 173.739 174.900 -0.097 0.000 1.328 340 G CA -0.142 44.987 45.100 0.048 0.000 0.945 340 G HN 0.355 nan 8.290 nan 0.000 0.494 341 H N 4.127 122.884 119.070 -0.522 0.000 2.379 341 H HA 0.178 4.735 4.556 0.001 0.000 0.229 341 H C 0.845 175.603 175.328 -0.950 0.000 1.423 341 H CA -0.539 54.796 56.048 -1.188 0.000 1.375 341 H CB 0.593 29.626 29.762 -1.215 0.000 1.592 341 H HN 0.392 nan 8.280 nan 0.000 0.507 342 L N 0.610 121.200 121.223 -1.055 0.000 2.450 342 L HA -0.108 4.233 4.340 0.002 0.000 0.224 342 L C 0.784 177.353 176.870 -0.501 0.000 1.149 342 L CA 0.680 55.203 54.840 -0.527 0.000 0.816 342 L CB -0.210 41.802 42.059 -0.079 0.000 0.932 342 L HN 0.416 nan 8.230 nan 0.000 0.449 343 N N 0.279 118.593 118.700 -0.643 0.000 2.238 343 N HA 0.126 4.867 4.740 0.002 0.000 0.222 343 N C 0.819 175.971 175.510 -0.597 0.000 1.133 343 N CA 0.131 52.953 53.050 -0.381 0.000 0.854 343 N CB 0.472 39.054 38.487 0.159 0.000 1.041 343 N HN 0.172 nan 8.380 nan 0.000 0.510 344 G N 0.132 108.331 108.800 -1.001 0.000 2.631 344 G HA2 0.013 3.974 3.960 0.002 0.000 0.271 344 G HA3 0.013 3.974 3.960 0.002 0.000 0.271 344 G C 0.149 174.791 174.900 -0.429 0.000 1.302 344 G CA -0.381 44.199 45.100 -0.867 0.000 1.002 344 G HN 0.056 nan 8.290 nan 0.000 0.519 345 K N -0.603 119.614 120.400 -0.306 0.000 2.326 345 K HA 0.091 4.412 4.320 0.002 0.000 0.275 345 K C -1.021 175.273 176.600 -0.510 0.000 1.018 345 K CA -0.344 55.732 56.287 -0.352 0.000 0.962 345 K CB 0.505 32.756 32.500 -0.415 0.000 0.953 345 K HN 0.434 nan 8.250 nan 0.000 0.475 346 Y N 3.530 123.513 120.300 -0.528 0.000 2.377 346 Y HA 0.074 4.625 4.550 0.002 0.000 0.330 346 Y C -1.133 174.389 175.900 -0.630 0.000 1.108 346 Y CA 0.328 58.133 58.100 -0.493 0.000 1.308 346 Y CB 0.405 38.624 38.460 -0.401 0.000 1.216 346 Y HN 0.408 nan 8.280 nan 0.000 0.518 347 Y N 5.795 125.717 120.300 -0.630 0.000 2.338 347 Y HA 0.339 4.890 4.550 0.002 0.000 0.333 347 Y C -1.024 174.526 175.900 -0.584 0.000 0.968 347 Y CA -1.195 56.653 58.100 -0.420 0.000 1.123 347 Y CB 0.717 38.880 38.460 -0.495 0.000 1.165 347 Y HN 0.437 nan 8.280 nan 0.000 0.452 348 F N 1.821 121.651 119.950 -0.200 0.000 2.484 348 F HA 0.434 4.962 4.527 0.001 0.000 0.360 348 F C 1.331 176.434 175.800 -1.162 0.000 1.101 348 F CA 1.009 58.627 58.000 -0.638 0.000 1.251 348 F CB 0.851 39.720 39.000 -0.218 0.000 1.132 348 F HN 0.787 nan 8.300 nan 0.000 0.570 349 G N 1.046 108.432 108.800 -2.356 0.000 2.213 349 G HA2 0.025 3.986 3.960 0.002 0.000 0.236 349 G HA3 0.025 3.986 3.960 0.002 0.000 0.236 349 G C 1.036 175.065 174.900 -1.450 0.000 0.991 349 G CA 0.256 44.431 45.100 -1.541 0.000 0.629 349 G HN 1.726 nan 8.290 nan 0.000 0.517 350 G N 0.459 108.285 108.800 -1.624 0.000 4.890 350 G HA2 -0.309 3.652 3.960 0.002 0.000 0.221 350 G HA3 -0.309 3.652 3.960 0.002 0.000 0.221 350 G C 0.240 174.637 174.900 -0.839 0.000 1.472 350 G CA 0.497 44.749 45.100 -1.412 0.000 0.962 350 G HN 1.337 nan 8.290 nan 0.000 0.671 351 N N 1.876 120.297 118.700 -0.466 0.000 2.475 351 N HA 0.503 5.243 4.740 0.002 0.000 0.267 351 N C -0.450 175.012 175.510 -0.081 0.000 1.169 351 N CA 1.172 54.153 53.050 -0.115 0.000 0.947 351 N CB 0.758 39.224 38.487 -0.034 0.000 1.061 351 N HN 0.822 nan 8.380 nan 0.000 0.466 352 Y N -0.800 119.358 120.300 -0.236 0.000 2.562 352 Y HA 0.594 5.145 4.550 0.002 0.000 0.345 352 Y C -0.617 175.141 175.900 -0.237 0.000 1.045 352 Y CA -1.319 56.569 58.100 -0.352 0.000 1.028 352 Y CB 1.130 39.046 38.460 -0.906 0.000 1.297 352 Y HN 0.227 nan 8.280 nan 0.000 0.463 353 R N 1.819 122.158 120.500 -0.268 0.000 2.828 353 R HA 0.491 4.832 4.340 0.002 0.000 0.264 353 R C 0.284 176.482 176.300 -0.170 0.000 1.022 353 R CA -1.056 54.820 56.100 -0.374 0.000 1.021 353 R CB 1.985 32.127 30.300 -0.262 0.000 1.163 353 R HN 0.831 nan 8.270 nan 0.000 0.494 354 K N 0.460 120.731 120.400 -0.215 0.000 1.974 354 K HA 0.027 4.348 4.320 0.002 0.000 0.211 354 K C 0.070 176.688 176.600 0.030 0.000 1.039 354 K CA 0.809 57.102 56.287 0.010 0.000 0.947 354 K CB -0.347 32.126 32.500 -0.046 0.000 0.735 354 K HN 0.481 nan 8.250 nan 0.000 0.441 355 T N 2.309 116.836 114.554 -0.045 0.000 2.138 355 T HA -0.206 4.144 4.350 0.002 0.000 0.288 355 T C -0.017 174.702 174.700 0.031 0.000 1.065 355 T CA 1.216 63.301 62.100 -0.025 0.000 2.653 355 T CB -0.438 68.398 68.868 -0.053 0.000 0.963 355 T HN 0.531 nan 8.240 nan 0.000 0.355 356 D N 1.301 121.727 120.400 0.043 0.000 4.167 356 D HA -0.048 4.592 4.640 0.002 0.000 0.131 356 D C 0.544 176.884 176.300 0.066 0.000 1.735 356 D CA -0.026 54.017 54.000 0.072 0.000 0.697 356 D CB -0.079 40.798 40.800 0.129 0.000 3.110 356 D HN 0.330 nan 8.370 nan 0.000 0.272 357 V N 1.243 121.224 119.914 0.111 0.000 4.089 357 V HA 0.335 4.456 4.120 0.002 0.000 0.267 357 V C 0.293 176.409 176.094 0.036 0.000 0.997 357 V CA 0.185 62.551 62.300 0.110 0.000 0.788 357 V CB 0.557 32.520 31.823 0.234 0.000 1.175 357 V HN 0.314 nan 8.190 nan 0.000 0.383 358 E N 0.459 120.621 120.200 -0.063 0.000 2.916 358 E HA 0.404 4.755 4.350 0.002 0.000 0.217 358 E C -1.549 174.624 176.600 -0.711 0.000 1.100 358 E CA 0.033 56.246 56.400 -0.312 0.000 0.891 358 E CB 0.577 30.063 29.700 -0.357 0.000 1.311 358 E HN 0.563 nan 8.360 nan 0.000 0.421 359 F N 0.687 120.622 119.950 -0.025 0.000 2.753 359 F HA 0.226 4.754 4.527 0.001 0.000 0.379 359 F C -2.003 173.714 175.800 -0.138 0.000 1.419 359 F CA -1.257 56.724 58.000 -0.031 0.000 1.113 359 F CB 1.457 40.533 39.000 0.128 0.000 2.071 359 F HN 0.013 nan 8.300 nan 0.000 0.563 360 P HA -0.109 nan 4.420 nan 0.000 0.314 360 P C -1.088 176.099 177.300 -0.189 0.000 1.521 360 P CA 1.140 64.091 63.100 -0.248 0.000 0.754 360 P CB -0.596 30.897 31.700 -0.345 0.000 1.692 361 Y N -0.280 120.215 120.300 0.325 0.000 2.485 361 Y HA 0.209 4.760 4.550 0.001 0.000 0.345 361 Y C 0.707 176.794 175.900 0.312 0.000 0.998 361 Y CA -2.541 55.724 58.100 0.275 0.000 1.059 361 Y CB 0.708 39.253 38.460 0.141 0.000 1.234 361 Y HN -0.067 nan 8.280 nan 0.000 0.461 362 D N 1.151 121.722 120.400 0.285 0.000 2.389 362 D HA -0.021 4.620 4.640 0.002 0.000 0.263 362 D C -0.084 176.445 176.300 0.382 0.000 1.255 362 D CA 0.043 54.133 54.000 0.149 0.000 0.914 362 D CB 0.813 41.353 40.800 -0.432 0.000 1.116 362 D HN 0.699 nan 8.370 nan 0.000 0.502 363 D N 1.194 121.889 120.400 0.491 0.000 2.501 363 D HA 0.157 4.798 4.640 0.002 0.000 0.224 363 D C 0.858 177.304 176.300 0.243 0.000 1.202 363 D CA -0.618 53.629 54.000 0.411 0.000 0.829 363 D CB -0.043 40.965 40.800 0.348 0.000 1.023 363 D HN 0.377 nan 8.370 nan 0.000 0.499 364 G N 0.346 109.261 108.800 0.191 0.000 2.525 364 G HA2 0.461 4.422 3.960 0.002 0.000 0.287 364 G HA3 0.461 4.422 3.960 0.002 0.000 0.287 364 G C 0.074 174.853 174.900 -0.202 0.000 1.350 364 G CA -0.887 44.147 45.100 -0.109 0.000 1.039 364 G HN 0.223 nan 8.290 nan 0.000 0.513 365 I N 1.542 121.952 120.570 -0.267 0.000 2.243 365 I HA 0.217 4.387 4.170 0.002 0.000 0.297 365 I C 0.321 176.365 176.117 -0.122 0.000 1.161 365 I CA 0.124 61.244 61.300 -0.299 0.000 1.298 365 I CB -0.536 37.265 38.000 -0.332 0.000 1.475 365 I HN 0.300 nan 8.210 nan 0.000 0.561 366 I N 1.875 122.415 120.570 -0.050 0.000 2.982 366 I HA 0.567 4.737 4.170 0.002 0.000 0.312 366 I C -0.862 175.390 176.117 0.225 0.000 1.041 366 I CA -0.585 60.776 61.300 0.102 0.000 1.053 366 I CB 2.732 40.808 38.000 0.126 0.000 1.248 366 I HN 0.568 nan 8.210 nan 0.000 0.471 367 W N 3.948 125.260 121.300 0.021 0.000 1.660 367 W HA 0.392 5.053 4.660 0.001 0.000 0.312 367 W C 0.457 176.944 176.519 -0.052 0.000 0.987 367 W CA -0.179 57.179 57.345 0.021 0.000 1.268 367 W CB 1.583 31.094 29.460 0.084 0.000 1.360 367 W HN 0.937 nan 8.180 nan 0.000 0.352 368 A N 1.085 123.697 122.820 -0.346 0.000 2.023 368 A HA -0.354 3.967 4.320 0.002 0.000 0.223 368 A C 1.952 178.931 177.584 -1.008 0.000 1.180 368 A CA 3.147 54.724 52.037 -0.767 0.000 0.659 368 A CB -0.920 17.358 19.000 -1.202 0.000 0.817 368 A HN 0.577 nan 8.150 nan 0.000 0.466 369 T N -5.756 108.354 114.554 -0.741 0.000 3.098 369 T HA -0.075 4.276 4.350 0.002 0.000 0.266 369 T C 1.148 175.811 174.700 -0.061 0.000 1.145 369 T CA 1.164 63.015 62.100 -0.414 0.000 1.092 369 T CB -0.151 68.568 68.868 -0.248 0.000 0.908 369 T HN 0.676 nan 8.240 nan 0.000 0.526 370 W N 1.461 122.648 121.300 -0.188 0.000 4.059 370 W HA 0.384 5.045 4.660 0.001 0.000 0.200 370 W C 0.581 176.915 176.519 -0.309 0.000 1.818 370 W CA -0.336 56.908 57.345 -0.168 0.000 2.501 370 W CB -0.333 29.121 29.460 -0.011 0.000 1.455 370 W HN 0.095 nan 8.180 nan 0.000 0.604 371 H N 0.989 119.967 119.070 -0.154 0.000 2.517 371 H HA 0.199 4.756 4.556 0.002 0.000 0.346 371 H C -0.701 174.515 175.328 -0.187 0.000 1.222 371 H CA -0.030 55.802 56.048 -0.360 0.000 1.314 371 H CB 0.933 30.340 29.762 -0.592 0.000 1.609 371 H HN -0.018 nan 8.280 nan 0.000 0.571 372 D N 0.160 120.572 120.400 0.021 0.000 2.332 372 D HA 0.045 4.686 4.640 0.002 0.000 0.252 372 D C 1.350 177.697 176.300 0.077 0.000 1.050 372 D CA -0.514 53.490 54.000 0.006 0.000 0.970 372 D CB 1.740 42.577 40.800 0.062 0.000 1.141 372 D HN 0.622 nan 8.370 nan 0.000 0.485 373 R N 1.114 121.636 120.500 0.036 0.000 2.265 373 R HA -0.201 4.140 4.340 0.002 0.000 0.268 373 R C 0.738 176.807 176.300 -0.384 0.000 1.178 373 R CA 1.552 57.557 56.100 -0.157 0.000 1.005 373 R CB -0.308 29.756 30.300 -0.393 0.000 0.891 373 R HN 0.529 nan 8.270 nan 0.000 0.472 374 W N -0.107 121.208 121.300 0.025 0.000 3.086 374 W HA 0.264 4.925 4.660 0.001 0.000 0.436 374 W C -0.744 175.738 176.519 -0.062 0.000 0.939 374 W CA -0.881 56.269 57.345 -0.326 0.000 2.108 374 W CB -0.180 28.994 29.460 -0.476 0.000 1.093 374 W HN 0.040 nan 8.180 nan 0.000 0.783 375 Y N 0.804 121.205 120.300 0.168 0.000 2.349 375 Y HA 0.325 4.876 4.550 0.002 0.000 0.324 375 Y C -0.171 175.775 175.900 0.077 0.000 1.005 375 Y CA -0.494 57.655 58.100 0.081 0.000 1.240 375 Y CB 1.096 39.502 38.460 -0.089 0.000 1.117 375 Y HN -0.253 nan 8.280 nan 0.000 0.463 376 S N 6.340 121.936 115.700 -0.172 0.000 2.499 376 S HA 0.514 4.985 4.470 0.002 0.000 0.279 376 S C -0.365 174.094 174.600 -0.234 0.000 1.219 376 S CA -0.572 57.511 58.200 -0.195 0.000 1.062 376 S CB 0.229 63.250 63.200 -0.298 0.000 0.978 376 S HN 0.720 nan 8.310 nan 0.000 0.489 377 L N 4.757 125.890 121.223 -0.149 0.000 2.482 377 L HA 0.234 4.575 4.340 0.002 0.000 0.273 377 L C 1.783 178.439 176.870 -0.357 0.000 1.228 377 L CA -0.031 54.705 54.840 -0.173 0.000 0.827 377 L CB 0.394 42.385 42.059 -0.112 0.000 1.099 377 L HN 0.788 nan 8.230 nan 0.000 0.494 378 K N 1.854 121.845 120.400 -0.681 0.000 2.098 378 K HA 0.081 4.402 4.320 0.002 0.000 0.203 378 K C 0.437 176.679 176.600 -0.596 0.000 1.051 378 K CA 0.813 56.385 56.287 -1.191 0.000 0.957 378 K CB 0.365 31.719 32.500 -1.910 0.000 0.738 378 K HN 0.590 nan 8.250 nan 0.000 0.447 379 M N 0.349 119.691 119.600 -0.431 0.000 2.501 379 M HA 0.249 4.729 4.480 0.002 0.000 0.293 379 M C -1.605 174.543 176.300 -0.254 0.000 1.192 379 M CA -0.483 54.643 55.300 -0.290 0.000 0.886 379 M CB 2.724 35.205 32.600 -0.199 0.000 1.710 379 M HN -0.060 nan 8.290 nan 0.000 0.457 380 T N 1.376 115.743 114.554 -0.312 0.000 2.923 380 T HA 0.678 5.028 4.350 0.002 0.000 0.311 380 T C -1.735 172.838 174.700 -0.211 0.000 1.183 380 T CA -0.343 61.613 62.100 -0.240 0.000 1.020 380 T CB 1.808 70.533 68.868 -0.238 0.000 1.165 380 T HN 0.829 nan 8.240 nan 0.000 0.482 381 T N 3.123 117.618 114.554 -0.098 0.000 3.041 381 T HA 0.627 4.978 4.350 0.002 0.000 0.321 381 T C -1.511 173.147 174.700 -0.070 0.000 1.184 381 T CA -0.706 61.378 62.100 -0.027 0.000 1.050 381 T CB 0.996 69.913 68.868 0.083 0.000 1.159 381 T HN 0.526 nan 8.240 nan 0.000 0.469 382 M N 5.181 124.755 119.600 -0.044 0.000 2.078 382 M HA 0.465 4.946 4.480 0.002 0.000 0.320 382 M C -0.416 175.867 176.300 -0.029 0.000 0.969 382 M CA -0.785 54.491 55.300 -0.040 0.000 0.929 382 M CB 1.749 34.364 32.600 0.025 0.000 1.504 382 M HN 0.641 nan 8.290 nan 0.000 0.419 383 K N 2.261 122.657 120.400 -0.008 0.000 2.328 383 K HA 0.831 5.152 4.320 0.002 0.000 0.246 383 K C -1.623 175.143 176.600 0.276 0.000 0.955 383 K CA -1.038 55.322 56.287 0.122 0.000 0.817 383 K CB 2.113 34.666 32.500 0.088 0.000 1.208 383 K HN 0.343 nan 8.250 nan 0.000 0.432 384 L N 2.297 123.709 121.223 0.316 0.000 2.329 384 L HA 0.540 4.881 4.340 0.002 0.000 0.279 384 L C -1.138 175.942 176.870 0.350 0.000 1.014 384 L CA -0.697 54.332 54.840 0.315 0.000 0.814 384 L CB 1.419 43.532 42.059 0.090 0.000 1.257 384 L HN 0.723 nan 8.230 nan 0.000 0.424 385 L N 5.472 126.821 121.223 0.209 0.000 2.431 385 L HA 0.689 5.029 4.340 0.002 0.000 0.266 385 L C -2.506 174.266 176.870 -0.163 0.000 0.978 385 L CA -1.648 53.058 54.840 -0.223 0.000 0.822 385 L CB 2.415 43.800 42.059 -1.125 0.000 1.310 385 L HN 0.333 nan 8.230 nan 0.000 0.409 386 P HA -0.020 nan 4.420 nan 0.000 0.261 386 P C 0.355 177.443 177.300 -0.352 0.000 1.165 386 P CA 0.284 63.062 63.100 -0.537 0.000 0.759 386 P CB 0.355 31.786 31.700 -0.448 0.000 0.772 387 M N 3.629 123.031 119.600 -0.331 0.000 2.706 387 M HA 0.046 4.527 4.480 0.002 0.000 0.251 387 M C 0.867 177.052 176.300 -0.193 0.000 1.070 387 M CA 0.885 56.034 55.300 -0.251 0.000 1.073 387 M CB -0.858 31.536 32.600 -0.344 0.000 1.449 387 M HN 0.325 nan 8.290 nan 0.000 0.531 388 G N 0.515 109.193 108.800 -0.202 0.000 4.928 388 G HA2 0.372 4.333 3.960 0.002 0.000 0.321 388 G HA3 0.372 4.333 3.960 0.002 0.000 0.321 388 G C 0.208 175.017 174.900 -0.152 0.000 1.455 388 G CA -0.582 44.431 45.100 -0.144 0.000 1.081 388 G HN 0.130 nan 8.290 nan 0.000 0.569 389 R N -0.174 120.232 120.500 -0.156 0.000 3.412 389 R HA 0.536 4.877 4.340 0.002 0.000 0.216 389 R C 0.027 176.257 176.300 -0.116 0.000 1.677 389 R CA -0.451 55.553 56.100 -0.159 0.000 0.931 389 R CB 0.321 30.483 30.300 -0.230 0.000 2.019 389 R HN 0.283 nan 8.270 nan 0.000 0.537 390 D N -1.257 119.073 120.400 -0.117 0.000 2.954 390 D HA 0.264 4.905 4.640 0.002 0.000 0.266 390 D C 0.723 176.975 176.300 -0.080 0.000 1.277 390 D CA 0.328 54.277 54.000 -0.085 0.000 1.130 390 D CB 0.450 41.203 40.800 -0.079 0.000 1.440 390 D HN 0.332 nan 8.370 nan 0.000 0.427 391 L N -0.038 121.132 121.223 -0.089 0.000 6.593 391 L HA -0.404 3.937 4.340 0.002 0.000 0.053 391 L C 0.288 177.080 176.870 -0.131 0.000 1.816 391 L CA 1.201 55.998 54.840 -0.072 0.000 1.701 391 L CB -1.564 40.493 42.059 -0.002 0.000 2.696 391 L HN 0.364 nan 8.230 nan 0.000 1.037 392 S N 0.026 115.597 115.700 -0.215 0.000 3.488 392 S HA 0.039 4.510 4.470 0.002 0.000 0.492 392 S C 0.110 174.477 174.600 -0.388 0.000 0.779 392 S CA 1.129 59.126 58.200 -0.339 0.000 1.378 392 S CB -1.351 61.774 63.200 -0.126 0.000 0.924 392 S HN 1.775 nan 8.310 nan 0.000 0.719 393 G N 2.969 111.374 108.800 -0.659 0.000 5.181 393 G HA2 0.317 4.278 3.960 0.002 0.000 0.208 393 G HA3 0.317 4.278 3.960 0.002 0.000 0.208 393 G C -0.215 174.501 174.900 -0.306 0.000 0.786 393 G CA 0.305 45.194 45.100 -0.351 0.000 0.803 393 G HN 0.904 nan 8.290 nan 0.000 0.404 394 H N -0.331 118.684 119.070 -0.092 0.000 2.539 394 H HA 0.428 4.985 4.556 0.002 0.000 0.267 394 H C 2.157 177.428 175.328 -0.096 0.000 0.982 394 H CA 0.134 56.099 56.048 -0.139 0.000 1.146 394 H CB -0.076 29.521 29.762 -0.274 0.000 1.382 394 H HN 0.596 nan 8.280 nan 0.000 0.577 395 G N 0.798 109.645 108.800 0.078 0.000 3.133 395 G HA2 -0.214 3.747 3.960 0.002 0.000 0.357 395 G HA3 -0.214 3.747 3.960 0.002 0.000 0.357 395 G C 1.216 176.159 174.900 0.072 0.000 1.229 395 G CA 2.002 47.135 45.100 0.056 0.000 1.018 395 G HN 1.491 nan 8.290 nan 0.000 0.635 396 G N -1.733 107.086 108.800 0.033 0.000 2.484 396 G HA2 0.293 4.254 3.960 0.002 0.000 0.225 396 G HA3 0.293 4.254 3.960 0.002 0.000 0.225 396 G C 0.401 175.308 174.900 0.011 0.000 1.250 396 G CA 1.557 46.667 45.100 0.018 0.000 0.926 396 G HN 2.571 nan 8.290 nan 0.000 0.581 397 Q N -1.837 117.968 119.800 0.007 0.000 1.446 397 Q HA -0.235 4.106 4.340 0.002 0.000 0.323 397 Q C 0.800 176.803 176.000 0.005 0.000 0.917 397 Q CA 2.970 58.776 55.803 0.005 0.000 0.829 397 Q CB -1.456 27.287 28.738 0.009 0.000 3.620 397 Q HN 1.515 nan 8.270 nan 0.000 0.570 398 Q N 0.192 119.997 119.800 0.008 0.000 2.631 398 Q HA 0.094 4.435 4.340 0.002 0.000 0.210 398 Q C 0.901 176.907 176.000 0.011 0.000 1.094 398 Q CA 0.636 56.446 55.803 0.012 0.000 1.055 398 Q CB 0.300 29.046 28.738 0.013 0.000 1.261 398 Q HN 0.490 nan 8.270 nan 0.000 0.615 399 Q N -0.178 119.632 119.800 0.016 0.000 0.806 399 Q HA -0.229 4.112 4.340 0.002 0.000 0.842 399 Q C 0.433 176.434 176.000 0.002 0.000 0.883 399 Q CA 2.227 58.039 55.803 0.014 0.000 0.881 399 Q CB -0.154 28.597 28.738 0.021 0.000 0.933 399 Q HN 0.895 nan 8.270 nan 0.000 0.215 400 S N -0.990 114.712 115.700 0.002 0.000 2.242 400 S HA -0.223 4.248 4.470 0.002 0.000 0.233 400 S C -0.290 174.302 174.600 -0.014 0.000 1.183 400 S CA 1.780 59.977 58.200 -0.004 0.000 1.639 400 S CB -1.017 62.180 63.200 -0.004 0.000 2.135 400 S HN 0.509 nan 8.310 nan 0.000 0.602 401 K N 2.025 122.412 120.400 -0.021 0.000 2.228 401 K HA 0.461 4.782 4.320 0.002 0.000 0.284 401 K C 0.306 176.876 176.600 -0.051 0.000 1.088 401 K CA 0.687 56.947 56.287 -0.045 0.000 0.941 401 K CB 0.566 33.029 32.500 -0.062 0.000 1.158 401 K HN 0.513 nan 8.250 nan 0.000 0.438 402 G N 2.107 110.880 108.800 -0.045 0.000 2.163 402 G HA2 -0.123 3.838 3.960 0.002 0.000 0.191 402 G HA3 -0.123 3.838 3.960 0.002 0.000 0.191 402 G C -0.528 174.360 174.900 -0.021 0.000 1.517 402 G CA -0.780 44.298 45.100 -0.038 0.000 1.024 402 G HN 0.490 nan 8.290 nan 0.000 0.664 403 N N 0.432 119.119 118.700 -0.020 0.000 2.426 403 N HA 0.234 4.975 4.740 0.002 0.000 0.205 403 N C 0.896 176.404 175.510 -0.004 0.000 1.040 403 N CA 1.188 54.231 53.050 -0.011 0.000 0.990 403 N CB 0.643 39.122 38.487 -0.013 0.000 1.215 403 N HN 0.497 nan 8.380 nan 0.000 0.491 404 S N 0.000 115.699 115.700 -0.002 0.000 2.498 404 S HA 0.000 4.471 4.470 0.002 0.000 0.327 404 S CA 0.000 58.203 58.200 0.005 0.000 1.107 404 S CB 0.000 63.203 63.200 0.006 0.000 0.593 404 S HN 0.000 nan 8.310 nan 0.000 0.517