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 1lwu_1_L DATA FIRST_RESID 83 DATA SEQUENCE KTVQKILEEV RILEQIGVSH DAQIQELSEM WRVNQQFVTR LQQQLVDIRQ DATA SEQUENCE TCSRPCQDTT 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 GHG 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 0.000 176.598 176.600 -0.003 0.000 0.988 83 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 83 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 84 T N 0.603 115.155 114.554 -0.003 0.000 3.065 84 T HA 0.115 4.465 4.350 -0.001 0.000 0.234 84 T C 1.320 176.018 174.700 -0.004 0.000 1.017 84 T CA 1.275 63.373 62.100 -0.003 0.000 1.292 84 T CB -0.049 68.817 68.868 -0.003 0.000 1.005 84 T HN -0.024 nan 8.240 nan 0.000 0.423 85 V N 2.566 122.478 119.914 -0.004 0.000 3.630 85 V HA 0.036 4.155 4.120 -0.001 0.000 0.273 85 V C 2.130 178.221 176.094 -0.004 0.000 1.248 85 V CA 0.694 62.992 62.300 -0.004 0.000 1.170 85 V CB -0.563 31.258 31.823 -0.003 0.000 0.899 85 V HN 0.314 nan 8.190 nan 0.000 0.457 86 Q N 1.018 120.816 119.800 -0.004 0.000 2.137 86 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 86 Q C 2.075 178.073 176.000 -0.004 0.000 0.960 86 Q CA 1.573 57.374 55.803 -0.004 0.000 0.847 86 Q CB -0.015 28.721 28.738 -0.003 0.000 0.915 86 Q HN 0.332 nan 8.270 nan 0.000 0.448 87 K N 0.094 120.491 120.400 -0.005 0.000 2.211 87 K HA 0.160 4.480 4.320 -0.001 0.000 0.201 87 K C 1.884 178.480 176.600 -0.007 0.000 1.052 87 K CA 0.491 56.775 56.287 -0.006 0.000 0.973 87 K CB -0.044 32.453 32.500 -0.006 0.000 0.766 87 K HN 0.319 nan 8.250 nan 0.000 0.466 88 I N 1.606 122.172 120.570 -0.006 0.000 3.102 88 I HA -0.199 3.971 4.170 -0.001 0.000 0.278 88 I C 1.875 177.988 176.117 -0.007 0.000 1.316 88 I CA 0.658 61.954 61.300 -0.007 0.000 1.425 88 I CB -0.056 37.941 38.000 -0.006 0.000 1.073 88 I HN 0.062 nan 8.210 nan 0.000 0.503 89 L N -0.117 121.102 121.223 -0.006 0.000 2.653 89 L HA 0.098 4.437 4.340 -0.001 0.000 0.230 89 L C 2.029 178.895 176.870 -0.006 0.000 1.055 89 L CA 1.128 55.965 54.840 -0.006 0.000 0.880 89 L CB -0.128 41.929 42.059 -0.004 0.000 1.195 89 L HN 0.208 nan 8.230 nan 0.000 0.492 90 E N 0.346 120.542 120.200 -0.006 0.000 2.076 90 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 90 E C 1.616 178.211 176.600 -0.009 0.000 0.979 90 E CA 0.833 57.230 56.400 -0.007 0.000 0.807 90 E CB 0.156 29.853 29.700 -0.006 0.000 0.761 90 E HN 0.492 nan 8.360 nan 0.000 0.454 91 E N 0.238 120.432 120.200 -0.010 0.000 2.160 91 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 91 E C 2.178 178.770 176.600 -0.015 0.000 0.991 91 E CA 1.202 57.594 56.400 -0.013 0.000 0.810 91 E CB 0.063 29.755 29.700 -0.014 0.000 0.742 91 E HN 0.167 nan 8.360 nan 0.000 0.466 92 V N 1.169 121.076 119.914 -0.012 0.000 2.295 92 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 92 V C 2.346 178.433 176.094 -0.012 0.000 1.049 92 V CA 1.733 64.026 62.300 -0.012 0.000 1.024 92 V CB -0.467 31.350 31.823 -0.009 0.000 0.648 92 V HN 0.203 nan 8.190 nan 0.000 0.447 93 R N -0.724 119.770 120.500 -0.009 0.000 2.170 93 R HA -0.168 4.171 4.340 -0.001 0.000 0.242 93 R C 2.089 178.384 176.300 -0.010 0.000 1.145 93 R CA 1.349 57.444 56.100 -0.008 0.000 0.984 93 R CB -0.170 30.126 30.300 -0.006 0.000 0.869 93 R HN 0.396 nan 8.270 nan 0.000 0.455 94 I N 0.493 121.055 120.570 -0.013 0.000 2.188 94 I HA -0.212 3.958 4.170 -0.001 0.000 0.237 94 I C 2.213 178.315 176.117 -0.026 0.000 1.073 94 I CA 1.272 62.562 61.300 -0.018 0.000 1.359 94 I CB -1.069 36.919 38.000 -0.020 0.000 1.083 94 I HN 0.173 nan 8.210 nan 0.000 0.412 95 L N 0.175 121.379 121.223 -0.032 0.000 2.201 95 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 95 L C 2.202 179.052 176.870 -0.033 0.000 1.105 95 L CA 1.066 55.878 54.840 -0.045 0.000 0.775 95 L CB -0.602 41.429 42.059 -0.046 0.000 0.913 95 L HN 0.357 nan 8.230 nan 0.000 0.440 96 E N -0.067 120.121 120.200 -0.020 0.000 2.482 96 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 96 E C 2.025 178.621 176.600 -0.006 0.000 1.047 96 E CA 0.262 56.655 56.400 -0.011 0.000 0.869 96 E CB 0.341 30.036 29.700 -0.008 0.000 0.836 96 E HN 0.499 nan 8.360 nan 0.000 0.520 97 Q N -0.121 119.674 119.800 -0.008 0.000 2.499 97 Q HA 0.057 4.396 4.340 -0.001 0.000 0.213 97 Q C 2.110 178.112 176.000 0.003 0.000 0.929 97 Q CA 0.010 55.812 55.803 -0.001 0.000 0.904 97 Q CB 0.066 28.802 28.738 -0.003 0.000 1.052 97 Q HN 0.294 nan 8.270 nan 0.000 0.589 98 I N 1.282 121.845 120.570 -0.011 0.000 2.264 98 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 98 I C 1.976 178.098 176.117 0.009 0.000 1.111 98 I CA 1.390 62.681 61.300 -0.015 0.000 1.382 98 I CB -0.322 37.635 38.000 -0.071 0.000 1.060 98 I HN 0.431 nan 8.210 nan 0.000 0.418 99 G N -0.432 108.363 108.800 -0.008 0.000 2.708 99 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.210 99 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.210 99 G C 1.383 176.321 174.900 0.062 0.000 1.141 99 G CA 0.480 45.598 45.100 0.030 0.000 0.788 99 G HN 0.323 nan 8.290 nan 0.000 0.531 100 V N -0.413 119.530 119.914 0.048 0.000 3.523 100 V HA 0.073 4.192 4.120 -0.001 0.000 0.255 100 V C 2.546 178.670 176.094 0.048 0.000 1.226 100 V CA 1.335 63.659 62.300 0.040 0.000 1.092 100 V CB 0.823 32.660 31.823 0.023 0.000 0.817 100 V HN 0.417 nan 8.190 nan 0.000 0.458 101 S N -0.517 115.222 115.700 0.065 0.000 2.439 101 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 101 S C 1.931 176.591 174.600 0.100 0.000 1.029 101 S CA 0.927 59.167 58.200 0.066 0.000 0.946 101 S CB -0.202 63.036 63.200 0.063 0.000 0.797 101 S HN 0.705 nan 8.310 nan 0.000 0.504 102 H N 0.820 119.887 119.070 -0.004 0.000 2.495 102 H HA 0.218 4.774 4.556 -0.001 0.000 0.287 102 H C 1.401 176.724 175.328 -0.009 0.000 1.033 102 H CA 1.451 57.495 56.048 -0.006 0.000 1.307 102 H CB 0.079 29.836 29.762 -0.008 0.000 1.401 102 H HN 0.332 nan 8.280 nan 0.000 0.555 103 D N -1.009 119.442 120.400 0.085 0.000 2.363 103 D HA 0.147 4.786 4.640 -0.001 0.000 0.214 103 D C 1.303 177.608 176.300 0.009 0.000 1.093 103 D CA 0.534 54.552 54.000 0.029 0.000 0.837 103 D CB 0.427 41.250 40.800 0.038 0.000 0.948 103 D HN 0.462 nan 8.370 nan 0.000 0.507 104 A N -0.142 122.684 122.820 0.009 0.000 1.993 104 A HA 0.050 4.370 4.320 -0.001 0.000 0.207 104 A C 1.964 179.543 177.584 -0.009 0.000 1.224 104 A CA 0.181 52.221 52.037 0.005 0.000 0.749 104 A CB 0.084 19.093 19.000 0.014 0.000 0.884 104 A HN 0.084 nan 8.150 nan 0.000 0.467 105 Q N -0.259 119.526 119.800 -0.026 0.000 2.230 105 Q HA 0.051 4.390 4.340 -0.001 0.000 0.202 105 Q C 1.747 177.713 176.000 -0.056 0.000 0.963 105 Q CA 0.940 56.718 55.803 -0.043 0.000 0.866 105 Q CB -0.139 28.557 28.738 -0.071 0.000 0.931 105 Q HN 0.705 nan 8.270 nan 0.000 0.452 106 I N 0.510 121.039 120.570 -0.069 0.000 2.252 106 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 106 I C 2.471 178.560 176.117 -0.046 0.000 1.102 106 I CA 1.021 62.277 61.300 -0.073 0.000 1.385 106 I CB -0.074 37.880 38.000 -0.076 0.000 1.064 106 I HN 0.177 nan 8.210 nan 0.000 0.414 107 Q N 1.309 121.094 119.800 -0.026 0.000 2.230 107 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 107 Q C 1.951 177.955 176.000 0.006 0.000 0.963 107 Q CA 1.571 57.369 55.803 -0.008 0.000 0.866 107 Q CB -0.202 28.536 28.738 -0.000 0.000 0.931 107 Q HN 0.497 nan 8.270 nan 0.000 0.452 108 E N -0.617 119.584 120.200 0.001 0.000 2.150 108 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 108 E C 1.647 178.263 176.600 0.026 0.000 0.985 108 E CA 0.809 57.217 56.400 0.014 0.000 0.814 108 E CB -0.007 29.697 29.700 0.006 0.000 0.752 108 E HN 0.469 nan 8.360 nan 0.000 0.466 109 L N 0.231 121.459 121.223 0.010 0.000 2.068 109 L HA -0.069 4.271 4.340 -0.001 0.000 0.204 109 L C 2.590 179.503 176.870 0.072 0.000 1.076 109 L CA 0.875 55.731 54.840 0.026 0.000 0.753 109 L CB -0.345 41.700 42.059 -0.023 0.000 0.910 109 L HN 0.083 nan 8.230 nan 0.000 0.439 110 S N -0.215 115.500 115.700 0.026 0.000 2.419 110 S HA -0.216 4.253 4.470 -0.001 0.000 0.235 110 S C 1.780 176.496 174.600 0.194 0.000 1.019 110 S CA 1.512 59.752 58.200 0.066 0.000 0.982 110 S CB -0.163 63.029 63.200 -0.012 0.000 0.789 110 S HN 0.366 nan 8.310 nan 0.000 0.490 111 E N 1.378 121.655 120.200 0.129 0.000 2.170 111 E HA 0.102 4.451 4.350 -0.001 0.000 0.191 111 E C 1.869 178.551 176.600 0.137 0.000 0.981 111 E CA 0.700 57.173 56.400 0.122 0.000 0.830 111 E CB -0.290 29.454 29.700 0.074 0.000 0.775 111 E HN 0.493 nan 8.360 nan 0.000 0.470 112 M N -1.200 118.484 119.600 0.140 0.000 2.254 112 M HA -0.010 4.469 4.480 -0.001 0.000 0.265 112 M C 1.704 178.115 176.300 0.184 0.000 1.066 112 M CA 1.401 56.779 55.300 0.131 0.000 1.123 112 M CB -0.158 32.505 32.600 0.105 0.000 1.388 112 M HN 0.333 nan 8.290 nan 0.000 0.425 113 W N 0.697 122.004 121.300 0.011 0.000 2.453 113 W HA -0.038 4.622 4.660 -0.001 0.000 0.289 113 W C 2.099 178.631 176.519 0.021 0.000 1.215 113 W CA 1.101 58.452 57.345 0.011 0.000 1.297 113 W CB -0.071 29.390 29.460 0.002 0.000 1.113 113 W HN 0.025 nan 8.180 nan 0.000 0.551 114 R N -0.126 120.557 120.500 0.306 0.000 2.081 114 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 114 R C 1.990 178.260 176.300 -0.051 0.000 1.131 114 R CA 2.015 58.167 56.100 0.086 0.000 0.960 114 R CB -0.787 29.635 30.300 0.203 0.000 0.856 114 R HN 0.138 nan 8.270 nan 0.000 0.436 115 V N 1.484 121.411 119.914 0.021 0.000 2.407 115 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 115 V C 1.575 177.682 176.094 0.022 0.000 1.055 115 V CA 1.838 64.153 62.300 0.025 0.000 1.049 115 V CB -0.578 31.284 31.823 0.064 0.000 0.662 115 V HN 0.355 nan 8.190 nan 0.000 0.455 116 N N -0.107 118.574 118.700 -0.031 0.000 2.120 116 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 116 N C 1.909 177.330 175.510 -0.149 0.000 1.024 116 N CA 1.080 54.092 53.050 -0.064 0.000 0.852 116 N CB -0.362 38.035 38.487 -0.149 0.000 1.003 116 N HN 0.408 nan 8.380 nan 0.000 0.424 117 Q N 0.794 120.378 119.800 -0.360 0.000 2.112 117 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 117 Q C 1.936 177.844 176.000 -0.153 0.000 0.987 117 Q CA 1.402 56.986 55.803 -0.366 0.000 0.858 117 Q CB -0.365 28.040 28.738 -0.556 0.000 0.905 117 Q HN 0.618 nan 8.270 nan 0.000 0.420 118 Q N -0.627 119.115 119.800 -0.098 0.000 2.020 118 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 118 Q C 1.948 177.956 176.000 0.014 0.000 0.982 118 Q CA 1.122 56.898 55.803 -0.045 0.000 0.838 118 Q CB -0.305 28.407 28.738 -0.044 0.000 0.899 118 Q HN 0.210 nan 8.270 nan 0.000 0.423 119 F N 1.007 120.900 119.950 -0.095 0.000 2.065 119 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 119 F C 2.289 178.045 175.800 -0.074 0.000 1.112 119 F CA 1.229 59.185 58.000 -0.073 0.000 1.212 119 F CB -0.824 38.134 39.000 -0.070 0.000 0.975 119 F HN -0.100 nan 8.300 nan 0.000 0.476 120 V N -0.664 119.378 119.914 0.213 0.000 2.380 120 V HA -0.346 3.773 4.120 -0.001 0.000 0.251 120 V C 2.257 178.384 176.094 0.056 0.000 1.063 120 V CA 2.735 65.083 62.300 0.080 0.000 1.055 120 V CB -0.626 31.175 31.823 -0.036 0.000 0.657 120 V HN 0.532 nan 8.190 nan 0.000 0.455 121 T N -0.078 114.489 114.554 0.021 0.000 2.668 121 T HA -0.184 4.165 4.350 -0.001 0.000 0.262 121 T C 1.898 176.600 174.700 0.004 0.000 1.045 121 T CA 1.707 63.806 62.100 -0.002 0.000 1.152 121 T CB -0.350 68.502 68.868 -0.026 0.000 0.864 121 T HN 0.572 nan 8.240 nan 0.000 0.419 122 R N 0.423 120.916 120.500 -0.011 0.000 2.261 122 R HA -0.073 4.267 4.340 -0.001 0.000 0.236 122 R C 1.955 178.251 176.300 -0.005 0.000 1.141 122 R CA 1.115 57.189 56.100 -0.043 0.000 1.001 122 R CB -0.295 29.928 30.300 -0.128 0.000 0.866 122 R HN 0.277 nan 8.270 nan 0.000 0.468 123 L N -0.051 121.211 121.223 0.064 0.000 2.463 123 L HA 0.110 4.449 4.340 -0.001 0.000 0.219 123 L C 2.036 178.935 176.870 0.049 0.000 1.088 123 L CA 1.003 55.900 54.840 0.096 0.000 0.849 123 L CB 0.235 42.414 42.059 0.200 0.000 1.012 123 L HN 0.133 nan 8.230 nan 0.000 0.468 124 Q N -1.003 118.816 119.800 0.031 0.000 2.435 124 Q HA -0.140 4.200 4.340 -0.001 0.000 0.207 124 Q C 1.948 177.951 176.000 0.005 0.000 0.956 124 Q CA 1.140 56.951 55.803 0.013 0.000 0.917 124 Q CB 0.003 28.743 28.738 0.004 0.000 0.997 124 Q HN 0.453 nan 8.270 nan 0.000 0.497 125 Q N -0.377 119.425 119.800 0.003 0.000 2.304 125 Q HA -0.029 4.311 4.340 -0.001 0.000 0.204 125 Q C 1.641 177.640 176.000 -0.001 0.000 0.936 125 Q CA 0.920 56.721 55.803 -0.003 0.000 0.878 125 Q CB 0.141 28.873 28.738 -0.011 0.000 0.983 125 Q HN 0.531 nan 8.270 nan 0.000 0.516 126 Q N 0.630 120.431 119.800 0.002 0.000 2.234 126 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 126 Q C 2.203 178.207 176.000 0.007 0.000 0.980 126 Q CA 1.094 56.899 55.803 0.004 0.000 0.869 126 Q CB -0.017 28.728 28.738 0.012 0.000 0.912 126 Q HN 0.340 nan 8.270 nan 0.000 0.436 127 L N 0.008 121.236 121.223 0.009 0.000 1.973 127 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 127 L C 2.142 179.014 176.870 0.003 0.000 1.073 127 L CA 1.047 55.891 54.840 0.007 0.000 0.746 127 L CB -0.284 41.779 42.059 0.007 0.000 0.891 127 L HN 0.085 nan 8.230 nan 0.000 0.433 128 V N 0.429 120.343 119.914 0.001 0.000 2.527 128 V HA -0.331 3.788 4.120 -0.001 0.000 0.255 128 V C 2.026 178.119 176.094 -0.002 0.000 1.081 128 V CA 1.957 64.256 62.300 -0.001 0.000 1.092 128 V CB -0.742 31.079 31.823 -0.003 0.000 0.673 128 V HN 0.518 nan 8.190 nan 0.000 0.470 129 D N -0.474 119.924 120.400 -0.002 0.000 2.113 129 D HA -0.061 4.578 4.640 -0.001 0.000 0.206 129 D C 1.927 178.225 176.300 -0.002 0.000 0.979 129 D CA 0.926 54.924 54.000 -0.003 0.000 0.862 129 D CB -0.405 40.392 40.800 -0.005 0.000 1.013 129 D HN 0.320 nan 8.370 nan 0.000 0.455 130 I N 1.147 121.717 120.570 -0.000 0.000 2.300 130 I HA -0.261 3.908 4.170 -0.001 0.000 0.252 130 I C 2.179 178.296 176.117 -0.000 0.000 1.119 130 I CA 1.313 62.614 61.300 0.000 0.000 1.384 130 I CB -0.154 37.848 38.000 0.003 0.000 1.062 130 I HN -0.083 nan 8.210 nan 0.000 0.426 131 R N -0.419 120.081 120.500 -0.000 0.000 2.096 131 R HA -0.237 4.102 4.340 -0.001 0.000 0.235 131 R C 2.300 178.599 176.300 -0.002 0.000 1.127 131 R CA 1.655 57.755 56.100 -0.000 0.000 0.968 131 R CB -0.228 30.072 30.300 -0.000 0.000 0.861 131 R HN 0.418 nan 8.270 nan 0.000 0.440 132 Q N -0.375 119.424 119.800 -0.002 0.000 2.033 132 Q HA -0.099 4.240 4.340 -0.001 0.000 0.196 132 Q C 2.050 178.048 176.000 -0.003 0.000 0.970 132 Q CA 2.331 58.132 55.803 -0.003 0.000 0.828 132 Q CB -0.545 28.191 28.738 -0.004 0.000 0.895 132 Q HN 0.360 nan 8.270 nan 0.000 0.440 133 T N -1.769 112.783 114.554 -0.003 0.000 2.803 133 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 133 T C 1.433 176.132 174.700 -0.003 0.000 1.052 133 T CA 1.557 63.655 62.100 -0.003 0.000 1.136 133 T CB -0.626 68.240 68.868 -0.003 0.000 0.864 133 T HN 0.388 nan 8.240 nan 0.000 0.467 134 C N 1.708 121.007 119.300 -0.002 0.000 2.525 134 C HA 0.484 4.944 4.460 -0.001 0.000 0.313 134 C C 2.681 177.670 174.990 -0.002 0.000 1.311 134 C CA -0.299 58.718 59.018 -0.002 0.000 1.725 134 C CB -1.651 26.089 27.740 -0.001 0.000 1.926 134 C HN 0.564 nan 8.230 nan 0.000 0.595 135 S N 1.224 116.923 115.700 -0.003 0.000 2.439 135 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 135 S C 1.027 175.625 174.600 -0.003 0.000 1.029 135 S CA 0.203 58.401 58.200 -0.003 0.000 0.946 135 S CB -0.027 63.171 63.200 -0.003 0.000 0.797 135 S HN 0.833 nan 8.310 nan 0.000 0.504 136 R N 2.510 123.008 120.500 -0.004 0.000 2.489 136 R HA 0.358 4.697 4.340 -0.001 0.000 0.287 136 R C -2.912 173.386 176.300 -0.004 0.000 1.053 136 R CA -0.905 55.192 56.100 -0.004 0.000 1.036 136 R CB -0.940 29.357 30.300 -0.005 0.000 0.966 136 R HN -0.042 nan 8.270 nan 0.000 0.432 137 P HA 0.185 nan 4.420 nan 0.000 0.279 137 P C -0.375 176.922 177.300 -0.004 0.000 1.282 137 P CA -0.754 62.344 63.100 -0.003 0.000 0.788 137 P CB 0.511 32.209 31.700 -0.003 0.000 1.139 138 C N 0.422 119.720 119.300 -0.003 0.000 2.656 138 C HA 0.162 4.622 4.460 -0.001 0.000 0.391 138 C C 0.526 175.513 174.990 -0.005 0.000 1.300 138 C CA -0.455 58.561 59.018 -0.004 0.000 2.302 138 C CB -0.557 27.181 27.740 -0.003 0.000 2.655 138 C HN 0.406 nan 8.230 nan 0.000 0.656 139 Q N 1.718 121.514 119.800 -0.007 0.000 2.279 139 Q HA 0.166 4.505 4.340 -0.001 0.000 0.256 139 Q C -0.436 175.559 176.000 -0.009 0.000 0.937 139 Q CA 0.162 55.959 55.803 -0.009 0.000 0.933 139 Q CB 1.055 29.787 28.738 -0.011 0.000 1.189 139 Q HN 0.631 nan 8.270 nan 0.000 0.417 140 D N 2.136 122.531 120.400 -0.009 0.000 2.522 140 D HA 0.012 4.652 4.640 -0.001 0.000 0.218 140 D C 1.213 177.504 176.300 -0.014 0.000 1.149 140 D CA -0.059 53.936 54.000 -0.008 0.000 0.981 140 D CB 0.443 41.240 40.800 -0.005 0.000 1.041 140 D HN 0.576 nan 8.370 nan 0.000 0.518 141 T N -0.263 114.282 114.554 -0.015 0.000 2.665 141 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 141 T C 1.827 176.510 174.700 -0.028 0.000 1.035 141 T CA 1.764 63.851 62.100 -0.021 0.000 1.151 141 T CB -0.572 68.285 68.868 -0.019 0.000 0.862 141 T HN 0.237 nan 8.240 nan 0.000 0.438 142 T N 2.225 116.765 114.554 -0.024 0.000 2.635 142 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 142 T C 2.438 177.115 174.700 -0.039 0.000 1.040 142 T CA 1.800 63.882 62.100 -0.030 0.000 1.156 142 T CB -1.033 67.825 68.868 -0.018 0.000 0.863 142 T HN 0.660 nan 8.240 nan 0.000 0.430 143 A N 1.509 124.313 122.820 -0.026 0.000 2.019 143 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 143 A C 2.065 179.628 177.584 -0.034 0.000 1.164 143 A CA 1.941 53.965 52.037 -0.022 0.000 0.644 143 A CB -0.773 18.223 19.000 -0.007 0.000 0.805 143 A HN 0.541 nan 8.150 nan 0.000 0.449 144 N N -0.401 118.276 118.700 -0.038 0.000 2.512 144 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 144 N C 0.969 176.438 175.510 -0.069 0.000 1.073 144 N CA 0.973 53.996 53.050 -0.045 0.000 0.911 144 N CB -0.182 38.284 38.487 -0.036 0.000 0.964 144 N HN 0.469 nan 8.380 nan 0.000 0.447 145 K N -0.082 120.268 120.400 -0.084 0.000 2.493 145 K HA 0.242 4.562 4.320 -0.001 0.000 0.207 145 K C -0.468 176.015 176.600 -0.194 0.000 1.033 145 K CA -0.071 56.142 56.287 -0.124 0.000 1.161 145 K CB 0.634 33.070 32.500 -0.106 0.000 0.873 145 K HN 0.220 nan 8.250 nan 0.000 0.491 146 I N 1.537 122.006 120.570 -0.168 0.000 2.291 146 I HA 0.046 4.216 4.170 -0.001 0.000 0.290 146 I C 0.516 176.495 176.117 -0.231 0.000 1.050 146 I CA -0.414 60.758 61.300 -0.213 0.000 1.245 146 I CB 1.250 39.203 38.000 -0.079 0.000 1.405 146 I HN 0.035 nan 8.210 nan 0.000 0.478 147 S N 7.359 122.787 115.700 -0.453 0.000 2.566 147 S HA 0.137 4.606 4.470 -0.001 0.000 0.280 147 S C -1.499 173.026 174.600 -0.126 0.000 1.343 147 S CA -0.616 57.373 58.200 -0.352 0.000 1.036 147 S CB 0.762 63.593 63.200 -0.615 0.000 0.866 147 S HN 0.421 nan 8.310 nan 0.000 0.526 148 P HA 0.286 nan 4.420 nan 0.000 0.251 148 P C -0.331 176.989 177.300 0.034 0.000 1.223 148 P CA 0.177 63.272 63.100 -0.009 0.000 0.796 148 P CB 0.048 31.733 31.700 -0.025 0.000 1.068 149 I N -0.669 119.957 120.570 0.093 0.000 2.720 149 I HA 0.110 4.280 4.170 -0.001 0.000 0.287 149 I C 0.756 176.965 176.117 0.153 0.000 1.090 149 I CA 0.474 61.849 61.300 0.125 0.000 1.384 149 I CB 0.715 38.821 38.000 0.178 0.000 1.420 149 I HN -0.082 nan 8.210 nan 0.000 0.575 150 T N 1.920 116.510 114.554 0.060 0.000 2.591 150 T HA 0.848 5.198 4.350 -0.001 0.000 0.274 150 T C -0.212 174.467 174.700 -0.034 0.000 0.945 150 T CA -0.578 61.536 62.100 0.025 0.000 1.087 150 T CB 1.901 70.772 68.868 0.005 0.000 1.416 150 T HN 1.025 nan 8.240 nan 0.000 0.514 151 G N -0.255 108.512 108.800 -0.055 0.000 2.350 151 G HA2 0.237 4.196 3.960 -0.001 0.000 0.304 151 G HA3 0.237 4.196 3.960 -0.001 0.000 0.304 151 G C -0.143 174.712 174.900 -0.075 0.000 1.421 151 G CA -0.492 44.569 45.100 -0.065 0.000 0.934 151 G HN 0.541 nan 8.290 nan 0.000 0.632 152 K N -0.317 120.053 120.400 -0.050 0.000 2.113 152 K HA -0.018 4.302 4.320 -0.001 0.000 0.208 152 K C 0.805 177.389 176.600 -0.027 0.000 1.047 152 K CA 2.377 58.648 56.287 -0.027 0.000 0.928 152 K CB -0.177 32.330 32.500 0.011 0.000 0.716 152 K HN 0.786 nan 8.250 nan 0.000 0.446 153 D N -3.343 117.043 120.400 -0.024 0.000 2.838 153 D HA 0.102 4.742 4.640 -0.001 0.000 0.334 153 D C 0.185 176.445 176.300 -0.067 0.000 1.315 153 D CA -0.761 53.229 54.000 -0.016 0.000 0.917 153 D CB 0.078 40.957 40.800 0.131 0.000 1.435 153 D HN -0.173 nan 8.370 nan 0.000 0.517 154 c N -0.821 117.739 118.600 -0.066 0.000 2.419 154 c HA -0.067 4.503 4.570 -0.001 0.000 0.281 154 c C 2.326 176.319 174.090 -0.162 0.000 1.336 154 c CA 1.283 57.523 56.329 -0.148 0.000 1.770 154 c CB -1.045 41.408 42.510 -0.095 0.000 1.929 154 c HN 0.618 nan 8.230 nan 0.000 0.509 155 Q N 1.338 121.075 119.800 -0.104 0.000 1.990 155 Q HA -0.203 4.137 4.340 -0.001 0.000 0.200 155 Q C 2.201 178.127 176.000 -0.123 0.000 0.980 155 Q CA 1.999 57.724 55.803 -0.131 0.000 0.832 155 Q CB -0.725 27.936 28.738 -0.128 0.000 0.897 155 Q HN 0.720 nan 8.270 nan 0.000 0.427 156 Q N -0.743 119.000 119.800 -0.095 0.000 2.173 156 Q HA -0.168 4.172 4.340 -0.001 0.000 0.208 156 Q C 1.858 177.796 176.000 -0.104 0.000 0.989 156 Q CA 1.941 57.693 55.803 -0.086 0.000 0.872 156 Q CB -0.088 28.612 28.738 -0.064 0.000 0.909 156 Q HN 0.341 nan 8.270 nan 0.000 0.420 157 V N -0.317 119.509 119.914 -0.147 0.000 2.287 157 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 157 V C 2.249 178.232 176.094 -0.186 0.000 1.053 157 V CA 1.679 63.860 62.300 -0.197 0.000 1.027 157 V CB -0.443 31.151 31.823 -0.381 0.000 0.646 157 V HN 0.304 nan 8.190 nan 0.000 0.447 158 V N 0.173 119.973 119.914 -0.190 0.000 2.427 158 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 158 V C 2.035 178.072 176.094 -0.096 0.000 1.051 158 V CA 1.988 64.203 62.300 -0.142 0.000 1.048 158 V CB -0.711 31.030 31.823 -0.136 0.000 0.666 158 V HN 0.563 nan 8.190 nan 0.000 0.456 159 D N 0.014 120.358 120.400 -0.094 0.000 2.378 159 D HA -0.080 4.559 4.640 -0.001 0.000 0.222 159 D C 1.453 177.719 176.300 -0.056 0.000 0.980 159 D CA 0.906 54.863 54.000 -0.071 0.000 0.907 159 D CB -0.386 40.371 40.800 -0.072 0.000 0.899 159 D HN 0.571 nan 8.370 nan 0.000 0.527 160 N N -1.244 117.422 118.700 -0.058 0.000 2.177 160 N HA 0.250 4.990 4.740 -0.001 0.000 0.218 160 N C 0.971 176.467 175.510 -0.024 0.000 1.182 160 N CA 0.225 53.253 53.050 -0.038 0.000 0.882 160 N CB 1.672 40.137 38.487 -0.036 0.000 1.052 160 N HN 0.126 nan 8.380 nan 0.000 0.519 161 G N 0.260 109.043 108.800 -0.028 0.000 2.336 161 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.194 161 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.194 161 G C 0.444 175.347 174.900 0.004 0.000 0.999 161 G CA -0.438 44.657 45.100 -0.009 0.000 0.669 161 G HN 0.356 nan 8.290 nan 0.000 0.482 162 G N 0.691 109.483 108.800 -0.012 0.000 2.192 162 G HA2 0.370 4.329 3.960 -0.001 0.000 0.258 162 G HA3 0.370 4.329 3.960 -0.001 0.000 0.258 162 G C 0.688 175.583 174.900 -0.009 0.000 1.185 162 G CA 1.118 46.217 45.100 -0.001 0.000 0.976 162 G HN 0.583 nan 8.290 nan 0.000 0.446 163 K N 1.308 121.736 120.400 0.047 0.000 2.273 163 K HA 0.067 4.387 4.320 -0.001 0.000 0.206 163 K C -0.046 176.573 176.600 0.031 0.000 1.072 163 K CA 0.130 56.430 56.287 0.022 0.000 0.953 163 K CB 0.421 32.932 32.500 0.018 0.000 1.043 163 K HN 0.511 nan 8.250 nan 0.000 0.477 164 D N 1.200 121.637 120.400 0.062 0.000 2.229 164 D HA 0.142 4.782 4.640 -0.001 0.000 0.249 164 D C -0.704 175.635 176.300 0.065 0.000 1.027 164 D CA -0.201 53.826 54.000 0.046 0.000 0.923 164 D CB 1.933 42.744 40.800 0.018 0.000 1.174 164 D HN 0.007 nan 8.370 nan 0.000 0.443 165 S N -0.111 115.599 115.700 0.016 0.000 2.549 165 S HA 0.557 5.026 4.470 -0.001 0.000 0.283 165 S C 0.546 174.995 174.600 -0.252 0.000 1.320 165 S CA -0.142 58.015 58.200 -0.071 0.000 1.058 165 S CB 1.022 64.252 63.200 0.050 0.000 0.882 165 S HN 0.674 nan 8.310 nan 0.000 0.498 166 G N 1.621 110.092 108.800 -0.549 0.000 2.356 166 G HA2 0.332 4.291 3.960 -0.001 0.000 0.281 166 G HA3 0.332 4.291 3.960 -0.001 0.000 0.281 166 G C -1.785 172.760 174.900 -0.591 0.000 1.246 166 G CA -1.029 43.672 45.100 -0.666 0.000 0.889 166 G HN 0.590 nan 8.290 nan 0.000 0.486 167 L N 0.335 121.297 121.223 -0.434 0.000 2.326 167 L HA 0.700 5.040 4.340 -0.001 0.000 0.278 167 L C -0.812 175.841 176.870 -0.362 0.000 1.092 167 L CA -0.510 54.157 54.840 -0.287 0.000 0.810 167 L CB 0.932 42.840 42.059 -0.251 0.000 1.153 167 L HN 0.539 nan 8.230 nan 0.000 0.439 168 Y N 0.646 120.804 120.300 -0.237 0.000 2.625 168 Y HA 0.412 4.961 4.550 -0.001 0.000 0.338 168 Y C -0.881 174.897 175.900 -0.205 0.000 1.123 168 Y CA -0.854 57.155 58.100 -0.152 0.000 1.046 168 Y CB 1.560 39.945 38.460 -0.125 0.000 1.299 168 Y HN 0.225 nan 8.280 nan 0.000 0.464 169 Y N 3.081 123.401 120.300 0.033 0.000 2.320 169 Y HA 0.643 5.193 4.550 -0.001 0.000 0.334 169 Y C 0.209 176.018 175.900 -0.151 0.000 1.055 169 Y CA -0.765 57.286 58.100 -0.081 0.000 1.143 169 Y CB 1.235 39.648 38.460 -0.078 0.000 1.193 169 Y HN 0.404 nan 8.280 nan 0.000 0.477 170 I N 0.447 120.886 120.570 -0.218 0.000 2.828 170 I HA 0.654 4.823 4.170 -0.001 0.000 0.302 170 I C -1.322 174.493 176.117 -0.504 0.000 1.101 170 I CA -1.227 59.884 61.300 -0.315 0.000 1.031 170 I CB 2.527 40.321 38.000 -0.344 0.000 1.231 170 I HN 0.518 nan 8.210 nan 0.000 0.427 171 K N 5.691 125.909 120.400 -0.302 0.000 2.626 171 K HA 0.556 4.875 4.320 -0.001 0.000 0.223 171 K C -2.792 173.737 176.600 -0.120 0.000 0.992 171 K CA -1.487 54.662 56.287 -0.231 0.000 1.024 171 K CB 1.478 33.913 32.500 -0.109 0.000 1.225 171 K HN 0.390 nan 8.250 nan 0.000 0.498 172 P HA -0.106 nan 4.420 nan 0.000 0.271 172 P C 0.857 178.169 177.300 0.020 0.000 1.238 172 P CA -0.491 62.615 63.100 0.010 0.000 0.794 172 P CB 0.549 32.300 31.700 0.086 0.000 0.959 173 L N 2.201 123.438 121.223 0.024 0.000 1.929 173 L HA -0.237 4.102 4.340 -0.001 0.000 0.229 173 L C 1.672 178.556 176.870 0.024 0.000 1.086 173 L CA 2.148 56.999 54.840 0.018 0.000 0.798 173 L CB -1.202 40.867 42.059 0.018 0.000 0.898 173 L HN 0.229 nan 8.230 nan 0.000 0.436 174 K N 0.786 121.201 120.400 0.024 0.000 2.574 174 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 174 K C 0.640 177.273 176.600 0.055 0.000 1.035 174 K CA 0.685 56.992 56.287 0.034 0.000 0.982 174 K CB -1.209 31.307 32.500 0.028 0.000 0.795 174 K HN 0.503 nan 8.250 nan 0.000 0.491 175 A N 2.702 125.565 122.820 0.073 0.000 2.548 175 A HA -0.049 4.271 4.320 -0.001 0.000 0.247 175 A C 1.326 178.963 177.584 0.089 0.000 1.067 175 A CA 0.084 52.192 52.037 0.118 0.000 0.757 175 A CB 0.144 19.249 19.000 0.175 0.000 0.996 175 A HN 0.359 nan 8.150 nan 0.000 0.504 176 K N 1.673 122.129 120.400 0.093 0.000 2.243 176 K HA -0.005 4.314 4.320 -0.001 0.000 0.201 176 K C 0.564 177.206 176.600 0.069 0.000 1.051 176 K CA 0.981 57.310 56.287 0.069 0.000 0.970 176 K CB 0.259 32.797 32.500 0.063 0.000 0.755 176 K HN 0.693 nan 8.250 nan 0.000 0.465 177 Q N 1.870 121.734 119.800 0.106 0.000 2.295 177 Q HA 0.269 4.609 4.340 -0.001 0.000 0.259 177 Q C -2.631 173.469 176.000 0.167 0.000 0.966 177 Q CA -2.442 53.425 55.803 0.106 0.000 0.763 177 Q CB 2.169 30.968 28.738 0.102 0.000 1.283 177 Q HN -0.020 nan 8.270 nan 0.000 0.445 178 P HA -0.041 nan 4.420 nan 0.000 0.266 178 P C -1.004 176.432 177.300 0.227 0.000 1.186 178 P CA 0.489 63.612 63.100 0.037 0.000 0.767 178 P CB 0.123 31.820 31.700 -0.006 0.000 0.820 179 F N 0.395 120.443 119.950 0.162 0.000 2.611 179 F HA 0.621 5.148 4.527 -0.001 0.000 0.324 179 F C -0.696 175.006 175.800 -0.163 0.000 1.061 179 F CA -2.040 56.003 58.000 0.070 0.000 0.954 179 F CB 0.429 39.410 39.000 -0.031 0.000 1.301 179 F HN 0.082 nan 8.300 nan 0.000 0.482 180 L N 3.100 124.200 121.223 -0.206 0.000 2.349 180 L HA 0.727 5.066 4.340 -0.001 0.000 0.275 180 L C -0.417 176.374 176.870 -0.132 0.000 1.115 180 L CA -0.316 54.208 54.840 -0.527 0.000 0.820 180 L CB 1.207 42.885 42.059 -0.636 0.000 1.135 180 L HN 0.771 nan 8.230 nan 0.000 0.445 181 V N 1.699 121.533 119.914 -0.132 0.000 3.178 181 V HA 0.518 4.638 4.120 -0.001 0.000 0.302 181 V C -1.082 175.015 176.094 0.006 0.000 1.262 181 V CA -1.007 61.281 62.300 -0.020 0.000 1.030 181 V CB 1.549 33.423 31.823 0.085 0.000 1.074 181 V HN 0.629 nan 8.190 nan 0.000 0.438 182 F N 2.847 122.739 119.950 -0.096 0.000 2.391 182 F HA 0.728 5.255 4.527 -0.001 0.000 0.359 182 F C 0.171 175.999 175.800 0.047 0.000 1.122 182 F CA -0.828 57.153 58.000 -0.031 0.000 1.120 182 F CB 0.348 39.303 39.000 -0.075 0.000 1.142 182 F HN 0.769 nan 8.300 nan 0.000 0.483 183 c N 5.907 124.429 118.600 -0.129 0.000 2.347 183 c HA 0.311 4.881 4.570 -0.001 0.000 0.353 183 c C 0.220 174.309 174.090 -0.001 0.000 1.273 183 c CA -0.708 55.593 56.329 -0.046 0.000 1.861 183 c CB 0.068 42.395 42.510 -0.305 0.000 2.420 183 c HN 0.799 nan 8.230 nan 0.000 0.542 184 E N 3.203 123.570 120.200 0.279 0.000 2.134 184 E HA 0.530 4.879 4.350 -0.001 0.000 0.278 184 E C -1.135 175.611 176.600 0.243 0.000 0.959 184 E CA -0.283 56.317 56.400 0.333 0.000 0.783 184 E CB 0.618 30.520 29.700 0.338 0.000 1.095 184 E HN 0.641 nan 8.360 nan 0.000 0.399 185 I N 4.619 125.273 120.570 0.141 0.000 2.355 185 I HA 0.230 4.400 4.170 -0.001 0.000 0.288 185 I C 0.524 176.703 176.117 0.103 0.000 0.999 185 I CA -0.418 60.935 61.300 0.089 0.000 1.163 185 I CB 1.478 39.478 38.000 0.000 0.000 1.316 185 I HN 0.606 nan 8.210 nan 0.000 0.454 186 E N 4.569 124.848 120.200 0.133 0.000 3.310 186 E HA 0.242 4.591 4.350 -0.001 0.000 0.428 186 E C 0.130 176.753 176.600 0.038 0.000 0.365 186 E CA -0.645 55.816 56.400 0.102 0.000 2.592 186 E CB 0.370 30.173 29.700 0.173 0.000 2.230 186 E HN 0.503 nan 8.360 nan 0.000 0.451 187 N N 0.980 119.695 118.700 0.025 0.000 3.105 187 N HA 0.041 4.781 4.740 -0.001 0.000 0.309 187 N C 0.123 175.617 175.510 -0.026 0.000 1.291 187 N CA 0.724 53.770 53.050 -0.005 0.000 1.153 187 N CB 0.431 38.911 38.487 -0.012 0.000 1.447 187 N HN 0.679 nan 8.380 nan 0.000 0.555 188 G N 0.796 109.577 108.800 -0.031 0.000 2.141 188 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.231 188 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.231 188 G C -0.368 174.477 174.900 -0.093 0.000 0.984 188 G CA -0.487 44.579 45.100 -0.055 0.000 0.660 188 G HN 0.481 nan 8.290 nan 0.000 0.525 189 N N -0.086 118.553 118.700 -0.102 0.000 2.362 189 N HA 0.576 5.315 4.740 -0.001 0.000 0.298 189 N C 0.326 175.719 175.510 -0.194 0.000 1.048 189 N CA 0.191 53.113 53.050 -0.213 0.000 0.858 189 N CB 1.769 40.048 38.487 -0.347 0.000 1.218 189 N HN 0.379 nan 8.380 nan 0.000 0.488 190 G N 1.160 109.815 108.800 -0.241 0.000 3.058 190 G HA2 0.166 4.126 3.960 -0.001 0.000 0.316 190 G HA3 0.166 4.126 3.960 -0.001 0.000 0.316 190 G C -0.975 173.862 174.900 -0.106 0.000 0.951 190 G CA -0.576 44.430 45.100 -0.157 0.000 1.535 190 G HN 0.525 nan 8.290 nan 0.000 0.500 191 W N 2.001 123.290 121.300 -0.018 0.000 2.485 191 W HA 0.351 5.010 4.660 -0.001 0.000 0.315 191 W C 1.039 177.578 176.519 0.035 0.000 1.304 191 W CA -0.448 56.907 57.345 0.017 0.000 1.345 191 W CB 1.254 30.726 29.460 0.020 0.000 1.368 191 W HN 0.334 nan 8.180 nan 0.000 0.497 192 T N 3.298 118.012 114.554 0.267 0.000 2.811 192 T HA 0.339 4.688 4.350 -0.001 0.000 0.309 192 T C -0.178 174.633 174.700 0.185 0.000 1.005 192 T CA -0.738 61.467 62.100 0.176 0.000 0.955 192 T CB -0.066 68.849 68.868 0.078 0.000 0.970 192 T HN 0.120 nan 8.240 nan 0.000 0.496 193 V N 7.592 127.644 119.914 0.230 0.000 2.540 193 V HA 0.049 4.168 4.120 -0.001 0.000 0.297 193 V C 1.346 177.531 176.094 0.152 0.000 1.024 193 V CA -0.209 62.206 62.300 0.192 0.000 1.105 193 V CB 0.076 32.066 31.823 0.278 0.000 0.938 193 V HN 0.824 nan 8.190 nan 0.000 0.482 194 I N 2.161 122.730 120.570 -0.002 0.000 2.810 194 I HA 0.143 4.313 4.170 -0.001 0.000 0.262 194 I C 0.866 176.801 176.117 -0.304 0.000 1.131 194 I CA 1.238 62.435 61.300 -0.171 0.000 1.453 194 I CB -0.033 37.805 38.000 -0.270 0.000 1.161 194 I HN 0.734 nan 8.210 nan 0.000 0.444 195 Q N 0.135 119.751 119.800 -0.306 0.000 2.511 195 Q HA 0.266 4.606 4.340 -0.001 0.000 0.289 195 Q C -1.657 174.067 176.000 -0.460 0.000 1.021 195 Q CA -0.404 55.137 55.803 -0.437 0.000 0.785 195 Q CB 2.995 31.757 28.738 0.040 0.000 1.472 195 Q HN 0.302 nan 8.270 nan 0.000 0.411 196 H N 1.466 120.111 119.070 -0.709 0.000 3.129 196 H HA 0.419 4.975 4.556 -0.001 0.000 0.342 196 H C -1.663 173.505 175.328 -0.267 0.000 1.092 196 H CA -0.364 55.408 56.048 -0.459 0.000 1.310 196 H CB 1.775 31.254 29.762 -0.471 0.000 1.932 196 H HN 0.568 nan 8.280 nan 0.000 0.507 197 R N 1.503 121.620 120.500 -0.639 0.000 2.589 197 R HA 0.302 4.642 4.340 -0.001 0.000 0.293 197 R C -0.278 175.783 176.300 -0.399 0.000 0.963 197 R CA -0.234 55.634 56.100 -0.386 0.000 0.905 197 R CB 0.611 30.709 30.300 -0.336 0.000 1.144 197 R HN 0.833 nan 8.270 nan 0.000 0.459 198 H N -0.433 118.450 119.070 -0.312 0.000 3.710 198 H HA 0.163 4.718 4.556 -0.001 0.000 0.245 198 H C -0.859 174.247 175.328 -0.371 0.000 1.011 198 H CA 0.555 56.474 56.048 -0.214 0.000 1.098 198 H CB 0.876 30.684 29.762 0.076 0.000 1.406 198 H HN 0.726 nan 8.280 nan 0.000 0.657 199 D N -1.639 118.327 120.400 -0.723 0.000 3.181 199 D HA 0.133 4.772 4.640 -0.001 0.000 0.285 199 D C 0.868 176.499 176.300 -1.116 0.000 1.636 199 D CA 0.292 53.742 54.000 -0.918 0.000 0.848 199 D CB -0.711 39.960 40.800 -0.215 0.000 1.521 199 D HN 0.376 nan 8.370 nan 0.000 0.485 200 G N 1.136 108.902 108.800 -1.724 0.000 2.422 200 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.301 200 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.301 200 G C 0.912 175.770 174.900 -0.070 0.000 0.981 200 G CA 1.052 45.765 45.100 -0.646 0.000 0.994 200 G HN 0.964 nan 8.290 nan 0.000 0.514 201 S N -2.597 113.073 115.700 -0.051 0.000 2.540 201 S HA 0.488 4.958 4.470 -0.001 0.000 0.218 201 S C 0.426 175.083 174.600 0.096 0.000 0.977 201 S CA 0.392 58.626 58.200 0.056 0.000 0.918 201 S CB 1.081 64.301 63.200 0.034 0.000 0.806 201 S HN 0.691 nan 8.310 nan 0.000 0.496 202 V N 3.322 123.331 119.914 0.158 0.000 2.407 202 V HA 0.399 4.519 4.120 -0.001 0.000 0.291 202 V C -0.411 175.807 176.094 0.206 0.000 1.018 202 V CA -1.068 61.350 62.300 0.196 0.000 0.842 202 V CB 1.361 33.350 31.823 0.276 0.000 0.996 202 V HN 0.375 nan 8.190 nan 0.000 0.426 203 N N 3.290 122.039 118.700 0.082 0.000 2.434 203 N HA 0.098 4.838 4.740 -0.001 0.000 0.268 203 N C 0.139 175.619 175.510 -0.050 0.000 1.256 203 N CA 0.293 53.374 53.050 0.051 0.000 0.914 203 N CB 0.470 38.947 38.487 -0.016 0.000 1.088 203 N HN 0.545 nan 8.380 nan 0.000 0.478 204 F N 0.886 120.817 119.950 -0.032 0.000 2.732 204 F HA 0.124 4.651 4.527 -0.001 0.000 0.303 204 F C 1.050 176.829 175.800 -0.035 0.000 1.110 204 F CA 0.060 58.052 58.000 -0.014 0.000 1.355 204 F CB 0.246 39.316 39.000 0.118 0.000 1.081 204 F HN 0.255 nan 8.300 nan 0.000 0.565 205 T N 3.512 118.087 114.554 0.034 0.000 3.455 205 T HA 0.251 4.600 4.350 -0.001 0.000 0.286 205 T C 0.303 174.966 174.700 -0.062 0.000 1.157 205 T CA -0.269 61.851 62.100 0.032 0.000 1.090 205 T CB -0.307 68.569 68.868 0.013 0.000 1.112 205 T HN -0.130 nan 8.240 nan 0.000 0.779 206 R N 2.368 122.856 120.500 -0.020 0.000 2.854 206 R HA 0.412 4.751 4.340 -0.001 0.000 0.271 206 R C 0.236 176.628 176.300 0.154 0.000 0.996 206 R CA -1.080 54.934 56.100 -0.143 0.000 0.961 206 R CB 0.959 30.812 30.300 -0.746 0.000 1.182 206 R HN 0.595 nan 8.270 nan 0.000 0.479 207 D N -0.087 120.378 120.400 0.108 0.000 2.380 207 D HA -0.080 4.560 4.640 -0.001 0.000 0.254 207 D C 0.691 177.218 176.300 0.378 0.000 1.288 207 D CA -0.527 53.603 54.000 0.217 0.000 1.008 207 D CB 0.993 41.888 40.800 0.158 0.000 1.099 207 D HN 0.466 nan 8.370 nan 0.000 0.537 208 W N 0.492 121.905 121.300 0.188 0.000 2.352 208 W HA -0.258 4.401 4.660 -0.001 0.000 0.322 208 W C 2.133 178.804 176.519 0.253 0.000 1.208 208 W CA 2.314 59.802 57.345 0.239 0.000 1.286 208 W CB -0.547 29.008 29.460 0.157 0.000 1.167 208 W HN 0.275 nan 8.180 nan 0.000 0.469 209 V N 0.815 120.939 119.914 0.350 0.000 2.370 209 V HA -0.308 3.812 4.120 -0.001 0.000 0.252 209 V C 2.388 178.543 176.094 0.102 0.000 1.068 209 V CA 3.199 65.612 62.300 0.188 0.000 1.061 209 V CB -1.144 30.799 31.823 0.200 0.000 0.656 209 V HN 0.281 nan 8.190 nan 0.000 0.455 210 S N -1.292 114.483 115.700 0.125 0.000 2.382 210 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 210 S C 1.798 176.514 174.600 0.193 0.000 1.027 210 S CA 1.832 60.085 58.200 0.089 0.000 0.991 210 S CB -0.598 62.571 63.200 -0.052 0.000 0.823 210 S HN 0.815 nan 8.310 nan 0.000 0.469 211 Y N 1.851 122.235 120.300 0.141 0.000 2.373 211 Y HA 0.066 4.616 4.550 -0.001 0.000 0.293 211 Y C 2.474 178.340 175.900 -0.056 0.000 1.129 211 Y CA 1.410 59.605 58.100 0.158 0.000 1.226 211 Y CB -0.068 38.390 38.460 -0.003 0.000 1.000 211 Y HN 0.379 nan 8.280 nan 0.000 0.549 212 R N -0.331 120.111 120.500 -0.096 0.000 2.200 212 R HA -0.027 4.313 4.340 -0.001 0.000 0.208 212 R C 1.282 177.504 176.300 -0.130 0.000 1.033 212 R CA 1.180 57.157 56.100 -0.205 0.000 1.000 212 R CB -0.070 30.136 30.300 -0.156 0.000 0.906 212 R HN 0.091 nan 8.270 nan 0.000 0.462 213 E N 0.722 120.890 120.200 -0.053 0.000 2.140 213 E HA 0.181 4.531 4.350 -0.001 0.000 0.191 213 E C 0.757 177.288 176.600 -0.115 0.000 0.973 213 E CA 1.112 57.470 56.400 -0.069 0.000 0.829 213 E CB 0.491 30.182 29.700 -0.014 0.000 0.781 213 E HN 0.519 nan 8.360 nan 0.000 0.466 214 G N 0.750 109.518 108.800 -0.053 0.000 2.515 214 G HA2 0.133 4.092 3.960 -0.001 0.000 0.686 214 G HA3 0.133 4.092 3.960 -0.001 0.000 0.686 214 G C -0.749 174.111 174.900 -0.067 0.000 1.274 214 G CA -0.502 44.493 45.100 -0.175 0.000 0.874 214 G HN 0.158 nan 8.290 nan 0.000 0.631 215 F N -1.898 117.967 119.950 -0.142 0.000 2.858 215 F HA 0.903 5.430 4.527 -0.001 0.000 0.319 215 F C 0.648 176.342 175.800 -0.175 0.000 1.166 215 F CA -0.057 57.810 58.000 -0.222 0.000 0.899 215 F CB 0.811 39.633 39.000 -0.298 0.000 1.332 215 F HN 2.561 nan 8.300 nan 0.000 0.461 216 G N -0.106 108.704 108.800 0.016 0.000 2.610 216 G HA2 0.115 4.074 3.960 -0.001 0.000 0.304 216 G HA3 0.115 4.074 3.960 -0.001 0.000 0.304 216 G C -2.213 172.562 174.900 -0.207 0.000 1.309 216 G CA -0.731 44.416 45.100 0.077 0.000 0.906 216 G HN 1.177 nan 8.290 nan 0.000 0.521 217 Y N -1.014 119.344 120.300 0.097 0.000 2.499 217 Y HA 0.742 5.292 4.550 -0.001 0.000 0.347 217 Y C 0.811 176.621 175.900 -0.150 0.000 0.987 217 Y CA -0.981 57.106 58.100 -0.021 0.000 1.044 217 Y CB 1.996 40.460 38.460 0.006 0.000 1.245 217 Y HN 0.578 nan 8.280 nan 0.000 0.461 218 L N 2.204 123.353 121.223 -0.124 0.000 2.334 218 L HA 0.981 5.321 4.340 -0.001 0.000 0.270 218 L C -0.226 176.602 176.870 -0.070 0.000 1.018 218 L CA -0.821 53.858 54.840 -0.268 0.000 0.811 218 L CB 1.825 43.680 42.059 -0.339 0.000 1.271 218 L HN 0.821 nan 8.230 nan 0.000 0.443 219 A N 1.477 124.287 122.820 -0.016 0.000 2.557 219 A HA 0.633 4.952 4.320 -0.001 0.000 0.292 219 A C -2.594 175.053 177.584 0.106 0.000 1.139 219 A CA -0.803 51.248 52.037 0.024 0.000 0.665 219 A CB 0.885 19.887 19.000 0.004 0.000 1.285 219 A HN 0.477 nan 8.150 nan 0.000 0.433 220 P HA 0.046 nan 4.420 nan 0.000 0.242 220 P C 0.902 178.324 177.300 0.204 0.000 1.197 220 P CA 1.925 65.056 63.100 0.052 0.000 0.765 220 P CB 0.270 31.960 31.700 -0.015 0.000 0.936 221 T N -5.466 109.233 114.554 0.240 0.000 3.058 221 T HA 0.226 4.576 4.350 -0.001 0.000 0.278 221 T C 0.519 175.184 174.700 -0.058 0.000 0.974 221 T CA -0.433 61.792 62.100 0.209 0.000 0.893 221 T CB -0.488 68.407 68.868 0.045 0.000 1.138 221 T HN -0.129 nan 8.240 nan 0.000 0.529 222 L N 2.277 123.294 121.223 -0.343 0.000 3.550 222 L HA -0.134 4.206 4.340 -0.001 0.000 0.523 222 L C 0.437 176.842 176.870 -0.775 0.000 1.312 222 L CA 1.392 55.698 54.840 -0.890 0.000 0.864 222 L CB -1.842 39.336 42.059 -1.468 0.000 1.592 222 L HN 0.732 nan 8.230 nan 0.000 0.859 223 T N -3.068 111.104 114.554 -0.636 0.000 3.541 223 T HA 0.446 4.796 4.350 -0.001 0.000 0.309 223 T C 0.270 174.554 174.700 -0.694 0.000 0.973 223 T CA 0.281 61.748 62.100 -1.055 0.000 0.993 223 T CB 0.415 68.963 68.868 -0.534 0.000 1.206 223 T HN 0.662 nan 8.240 nan 0.000 0.489 224 T N 0.882 115.243 114.554 -0.322 0.000 2.906 224 T HA 0.541 4.891 4.350 -0.001 0.000 0.295 224 T C -1.399 173.466 174.700 0.276 0.000 1.061 224 T CA -0.517 61.591 62.100 0.013 0.000 1.000 224 T CB 1.966 70.878 68.868 0.073 0.000 1.103 224 T HN 0.343 nan 8.240 nan 0.000 0.486 225 E N 2.337 122.749 120.200 0.352 0.000 2.248 225 E HA 0.692 5.042 4.350 -0.001 0.000 0.272 225 E C -0.845 176.084 176.600 0.549 0.000 1.008 225 E CA -0.661 55.991 56.400 0.419 0.000 0.856 225 E CB 1.402 31.334 29.700 0.388 0.000 1.120 225 E HN 0.594 nan 8.360 nan 0.000 0.397 226 F N -1.675 118.477 119.950 0.337 0.000 2.944 226 F HA 0.441 4.968 4.527 -0.001 0.000 0.324 226 F C -2.171 173.694 175.800 0.108 0.000 1.151 226 F CA -1.303 56.743 58.000 0.077 0.000 0.883 226 F CB 1.178 40.145 39.000 -0.055 0.000 1.341 226 F HN 0.562 nan 8.300 nan 0.000 0.456 227 W N 4.445 125.497 121.300 -0.413 0.000 2.604 227 W HA 0.359 5.019 4.660 -0.001 0.000 0.302 227 W C -0.121 176.171 176.519 -0.379 0.000 1.013 227 W CA -0.870 56.181 57.345 -0.490 0.000 1.338 227 W CB 1.783 30.655 29.460 -0.980 0.000 1.233 227 W HN 0.898 nan 8.180 nan 0.000 0.390 228 L N 4.899 125.886 121.223 -0.393 0.000 2.030 228 L HA -0.011 4.328 4.340 -0.001 0.000 0.222 228 L C 0.860 177.420 176.870 -0.517 0.000 1.082 228 L CA 3.192 57.812 54.840 -0.367 0.000 0.785 228 L CB -0.720 41.142 42.059 -0.328 0.000 0.895 228 L HN 0.639 nan 8.230 nan 0.000 0.439 229 G N -2.515 105.855 108.800 -0.716 0.000 2.326 229 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.299 229 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.299 229 G C -0.047 174.567 174.900 -0.475 0.000 1.643 229 G CA -0.017 44.815 45.100 -0.446 0.000 0.916 229 G HN 0.250 nan 8.290 nan 0.000 0.700 230 N N -0.081 118.382 118.700 -0.395 0.000 2.120 230 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 230 N C 1.964 176.967 175.510 -0.845 0.000 1.024 230 N CA 1.407 54.001 53.050 -0.760 0.000 0.852 230 N CB 0.117 37.823 38.487 -1.300 0.000 1.003 230 N HN 0.590 nan 8.380 nan 0.000 0.424 231 E N 1.873 121.734 120.200 -0.565 0.000 2.051 231 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 231 E C 1.520 178.026 176.600 -0.157 0.000 0.991 231 E CA 1.511 57.779 56.400 -0.219 0.000 0.799 231 E CB 0.096 29.767 29.700 -0.048 0.000 0.748 231 E HN 0.241 nan 8.360 nan 0.000 0.449 232 K N 0.165 120.376 120.400 -0.315 0.000 2.002 232 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 232 K C 2.361 178.847 176.600 -0.189 0.000 1.048 232 K CA 1.718 57.781 56.287 -0.373 0.000 0.930 232 K CB -0.437 31.502 32.500 -0.935 0.000 0.714 232 K HN 0.177 nan 8.250 nan 0.000 0.438 233 I N 0.994 121.416 120.570 -0.246 0.000 2.236 233 I HA -0.350 3.819 4.170 -0.001 0.000 0.249 233 I C 2.698 178.802 176.117 -0.022 0.000 1.102 233 I CA 1.613 62.831 61.300 -0.136 0.000 1.365 233 I CB -0.468 37.436 38.000 -0.160 0.000 1.051 233 I HN 0.306 nan 8.210 nan 0.000 0.420 234 H N 1.356 120.349 119.070 -0.129 0.000 2.270 234 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 234 H C 2.134 177.474 175.328 0.020 0.000 1.077 234 H CA 1.835 57.871 56.048 -0.021 0.000 1.294 234 H CB -0.435 29.353 29.762 0.043 0.000 1.371 234 H HN 0.164 nan 8.280 nan 0.000 0.491 235 L N -0.515 120.614 121.223 -0.157 0.000 2.013 235 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 235 L C 2.581 179.405 176.870 -0.076 0.000 1.073 235 L CA 1.265 56.012 54.840 -0.156 0.000 0.753 235 L CB -0.605 41.461 42.059 0.013 0.000 0.890 235 L HN 0.312 nan 8.230 nan 0.000 0.432 236 L N -0.100 121.106 121.223 -0.029 0.000 1.989 236 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 236 L C 2.769 179.552 176.870 -0.145 0.000 1.071 236 L CA 2.700 57.497 54.840 -0.071 0.000 0.749 236 L CB -1.032 40.964 42.059 -0.105 0.000 0.890 236 L HN 0.498 nan 8.230 nan 0.000 0.431 237 T N -3.931 110.553 114.554 -0.118 0.000 2.904 237 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 237 T C 1.799 176.594 174.700 0.158 0.000 1.059 237 T CA 0.704 62.831 62.100 0.046 0.000 1.137 237 T CB -1.175 67.762 68.868 0.115 0.000 0.879 237 T HN 0.388 nan 8.240 nan 0.000 0.467 238 G N 0.431 109.235 108.800 0.006 0.000 2.848 238 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.208 238 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.208 238 G C 1.350 176.270 174.900 0.033 0.000 1.152 238 G CA 0.343 45.433 45.100 -0.016 0.000 0.789 238 G HN 0.628 nan 8.290 nan 0.000 0.531 239 Q N -1.120 118.742 119.800 0.102 0.000 2.163 239 Q HA 0.142 4.481 4.340 -0.001 0.000 0.198 239 Q C 1.254 177.332 176.000 0.130 0.000 0.954 239 Q CA 0.688 56.560 55.803 0.115 0.000 0.851 239 Q CB 0.132 28.958 28.738 0.146 0.000 0.928 239 Q HN 0.519 nan 8.270 nan 0.000 0.459 240 Q N -1.736 118.190 119.800 0.210 0.000 2.983 240 Q HA 0.649 4.988 4.340 -0.001 0.000 0.366 240 Q C -1.813 174.233 176.000 0.077 0.000 0.772 240 Q CA -0.519 55.308 55.803 0.041 0.000 0.857 240 Q CB 1.781 30.393 28.738 -0.211 0.000 1.286 240 Q HN 0.155 nan 8.270 nan 0.000 0.489 241 A N 0.757 123.523 122.820 -0.091 0.000 2.267 241 A HA 0.664 4.983 4.320 -0.001 0.000 0.315 241 A C -1.763 175.720 177.584 -0.168 0.000 1.297 241 A CA -0.130 51.925 52.037 0.029 0.000 0.865 241 A CB 0.023 19.064 19.000 0.069 0.000 1.165 241 A HN 0.475 nan 8.150 nan 0.000 0.513 242 Y N 0.768 121.129 120.300 0.102 0.000 2.420 242 Y HA 0.556 5.105 4.550 -0.001 0.000 0.334 242 Y C 0.755 176.728 175.900 0.123 0.000 1.094 242 Y CA -0.516 57.643 58.100 0.098 0.000 1.126 242 Y CB 1.571 40.133 38.460 0.170 0.000 1.217 242 Y HN 0.698 nan 8.280 nan 0.000 0.462 243 R N 3.819 124.449 120.500 0.217 0.000 2.215 243 R HA 0.420 4.760 4.340 -0.001 0.000 0.336 243 R C -1.495 174.975 176.300 0.282 0.000 0.996 243 R CA -0.805 55.409 56.100 0.189 0.000 0.847 243 R CB 0.396 30.742 30.300 0.077 0.000 1.127 243 R HN 0.741 nan 8.270 nan 0.000 0.465 244 L N 4.241 125.612 121.223 0.246 0.000 2.326 244 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 244 L C -0.584 176.358 176.870 0.119 0.000 1.092 244 L CA 0.122 54.994 54.840 0.054 0.000 0.810 244 L CB 0.972 42.811 42.059 -0.366 0.000 1.153 244 L HN 0.674 nan 8.230 nan 0.000 0.439 245 R N 5.178 125.706 120.500 0.046 0.000 2.599 245 R HA 0.696 5.036 4.340 -0.001 0.000 0.295 245 R C -1.615 174.576 176.300 -0.181 0.000 0.963 245 R CA -0.635 55.425 56.100 -0.065 0.000 0.883 245 R CB 1.208 31.325 30.300 -0.305 0.000 1.171 245 R HN 0.812 nan 8.270 nan 0.000 0.450 246 I N 3.671 124.134 120.570 -0.179 0.000 2.389 246 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 246 I C -0.912 175.036 176.117 -0.282 0.000 0.999 246 I CA -0.834 60.291 61.300 -0.292 0.000 1.129 246 I CB 2.033 39.742 38.000 -0.484 0.000 1.288 246 I HN 0.478 nan 8.210 nan 0.000 0.444 247 D N 7.699 127.935 120.400 -0.273 0.000 2.414 247 D HA 0.409 5.049 4.640 -0.001 0.000 0.232 247 D C -0.480 175.675 176.300 -0.241 0.000 1.070 247 D CA -0.368 53.498 54.000 -0.224 0.000 0.839 247 D CB 2.152 42.834 40.800 -0.197 0.000 1.079 247 D HN 0.088 nan 8.370 nan 0.000 0.521 248 L N 1.339 122.410 121.223 -0.254 0.000 2.352 248 L HA 0.608 4.948 4.340 -0.001 0.000 0.269 248 L C 0.684 177.469 176.870 -0.142 0.000 1.034 248 L CA -0.413 54.308 54.840 -0.198 0.000 0.806 248 L CB 1.243 43.242 42.059 -0.100 0.000 1.244 248 L HN 0.208 nan 8.230 nan 0.000 0.447 249 T N 0.217 114.684 114.554 -0.145 0.000 3.109 249 T HA 0.366 4.715 4.350 -0.001 0.000 0.311 249 T C -0.759 173.768 174.700 -0.288 0.000 1.011 249 T CA -0.861 61.092 62.100 -0.246 0.000 1.026 249 T CB 1.866 70.475 68.868 -0.431 0.000 1.047 249 T HN 0.665 nan 8.240 nan 0.000 0.448 250 D N 0.552 120.883 120.400 -0.115 0.000 2.387 250 D HA 0.247 4.887 4.640 -0.001 0.000 0.251 250 D C 0.551 176.685 176.300 -0.276 0.000 1.141 250 D CA -0.868 53.003 54.000 -0.215 0.000 0.987 250 D CB 0.665 41.474 40.800 0.015 0.000 1.116 250 D HN 0.532 nan 8.370 nan 0.000 0.491 251 W N -0.909 120.352 121.300 -0.065 0.000 2.525 251 W HA 0.044 4.704 4.660 -0.001 0.000 0.259 251 W C 1.816 178.339 176.519 0.007 0.000 1.253 251 W CA 0.387 57.709 57.345 -0.039 0.000 1.262 251 W CB -0.326 29.128 29.460 -0.011 0.000 1.122 251 W HN 0.612 nan 8.180 nan 0.000 0.607 252 E N 0.859 121.173 120.200 0.191 0.000 2.489 252 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 252 E C 0.283 176.923 176.600 0.067 0.000 1.057 252 E CA 0.392 56.867 56.400 0.126 0.000 0.866 252 E CB -0.393 29.372 29.700 0.108 0.000 0.916 252 E HN 0.147 nan 8.360 nan 0.000 0.500 253 N N 0.359 119.052 118.700 -0.012 0.000 2.806 253 N HA -0.126 4.614 4.740 -0.001 0.000 0.248 253 N C -1.741 173.697 175.510 -0.120 0.000 1.081 253 N CA 1.034 54.018 53.050 -0.110 0.000 0.680 253 N CB -1.308 37.179 38.487 0.000 0.000 0.941 253 N HN 0.022 nan 8.380 nan 0.000 0.554 254 T N 1.342 115.848 114.554 -0.080 0.000 2.824 254 T HA 0.374 4.723 4.350 -0.001 0.000 0.280 254 T C -0.640 173.986 174.700 -0.122 0.000 0.995 254 T CA -0.326 61.819 62.100 0.076 0.000 1.009 254 T CB 0.720 69.798 68.868 0.350 0.000 0.955 254 T HN 0.292 nan 8.240 nan 0.000 0.452 255 H N 1.997 121.073 119.070 0.011 0.000 2.725 255 H HA 0.486 5.042 4.556 -0.001 0.000 0.283 255 H C 0.272 175.473 175.328 -0.210 0.000 1.110 255 H CA -0.548 55.437 56.048 -0.105 0.000 1.289 255 H CB 0.505 30.215 29.762 -0.087 0.000 1.400 255 H HN 0.230 nan 8.280 nan 0.000 0.493 256 R N 1.764 122.028 120.500 -0.392 0.000 2.782 256 R HA 0.503 4.842 4.340 -0.001 0.000 0.258 256 R C -0.978 175.167 176.300 -0.259 0.000 1.055 256 R CA -1.157 54.680 56.100 -0.437 0.000 1.065 256 R CB 1.754 31.450 30.300 -1.005 0.000 1.172 256 R HN 0.610 nan 8.270 nan 0.000 0.510 257 Y N -2.057 118.052 120.300 -0.318 0.000 2.615 257 Y HA 0.808 5.358 4.550 -0.001 0.000 0.341 257 Y C -1.784 174.006 175.900 -0.184 0.000 1.089 257 Y CA -1.384 56.555 58.100 -0.269 0.000 1.049 257 Y CB 1.498 39.813 38.460 -0.242 0.000 1.296 257 Y HN 0.673 nan 8.280 nan 0.000 0.470 258 A N 1.892 124.556 122.820 -0.260 0.000 2.414 258 A HA 0.752 5.072 4.320 -0.001 0.000 0.306 258 A C -1.922 175.548 177.584 -0.190 0.000 1.054 258 A CA -0.627 51.242 52.037 -0.281 0.000 0.724 258 A CB 1.402 20.484 19.000 0.136 0.000 1.267 258 A HN 0.748 nan 8.150 nan 0.000 0.418 259 D N -0.159 119.936 120.400 -0.509 0.000 2.575 259 D HA 0.660 5.300 4.640 -0.001 0.000 0.236 259 D C -1.645 174.319 176.300 -0.560 0.000 1.075 259 D CA 0.341 54.178 54.000 -0.271 0.000 0.860 259 D CB 1.365 42.096 40.800 -0.115 0.000 1.475 259 D HN 0.392 nan 8.370 nan 0.000 0.474 260 Y N -0.245 120.026 120.300 -0.049 0.000 2.396 260 Y HA 0.547 5.097 4.550 -0.001 0.000 0.332 260 Y C 0.708 176.698 175.900 0.151 0.000 1.034 260 Y CA -1.070 57.039 58.100 0.016 0.000 1.057 260 Y CB 2.331 40.755 38.460 -0.059 0.000 1.220 260 Y HN 0.425 nan 8.280 nan 0.000 0.440 261 G N 0.842 109.812 108.800 0.284 0.000 2.504 261 G HA2 0.330 4.290 3.960 -0.001 0.000 0.288 261 G HA3 0.330 4.290 3.960 -0.001 0.000 0.288 261 G C -0.208 174.901 174.900 0.348 0.000 1.182 261 G CA -0.349 44.869 45.100 0.196 0.000 0.894 261 G HN 0.978 nan 8.290 nan 0.000 0.521 262 H N -1.352 117.912 119.070 0.323 0.000 2.884 262 H HA -0.209 4.347 4.556 -0.001 0.000 0.289 262 H C 0.434 176.036 175.328 0.455 0.000 1.142 262 H CA 1.041 57.305 56.048 0.360 0.000 1.158 262 H CB -1.554 28.421 29.762 0.355 0.000 1.325 262 H HN 0.454 nan 8.280 nan 0.000 0.366 263 F N 2.436 122.619 119.950 0.388 0.000 2.629 263 F HA 0.251 4.778 4.527 -0.001 0.000 0.369 263 F C 0.791 176.791 175.800 0.334 0.000 1.125 263 F CA 1.124 59.335 58.000 0.353 0.000 1.330 263 F CB 0.496 39.649 39.000 0.254 0.000 1.071 263 F HN 0.349 nan 8.300 nan 0.000 0.595 264 K N 4.624 124.592 120.400 -0.720 0.000 2.809 264 K HA 0.638 4.958 4.320 -0.001 0.000 0.293 264 K C -2.425 173.926 176.600 -0.416 0.000 1.061 264 K CA -1.076 54.999 56.287 -0.353 0.000 0.837 264 K CB 0.876 33.394 32.500 0.029 0.000 1.524 264 K HN 0.597 nan 8.250 nan 0.000 0.370 265 L N 1.464 122.656 121.223 -0.052 0.000 2.401 265 L HA 0.536 4.876 4.340 -0.001 0.000 0.266 265 L C -0.270 176.745 176.870 0.241 0.000 0.991 265 L CA -1.108 53.798 54.840 0.110 0.000 0.818 265 L CB 2.438 44.628 42.059 0.218 0.000 1.321 265 L HN 0.997 nan 8.230 nan 0.000 0.413 266 T N -0.402 114.244 114.554 0.153 0.000 2.860 266 T HA 0.323 4.672 4.350 -0.001 0.000 0.299 266 T C -2.400 172.163 174.700 -0.228 0.000 1.045 266 T CA -1.412 60.711 62.100 0.039 0.000 1.071 266 T CB 0.710 69.593 68.868 0.025 0.000 0.985 266 T HN 0.343 nan 8.240 nan 0.000 0.537 267 P HA 0.108 nan 4.420 nan 0.000 0.272 267 P C 0.695 177.748 177.300 -0.413 0.000 1.230 267 P CA -0.292 62.386 63.100 -0.703 0.000 0.788 267 P CB 0.676 32.220 31.700 -0.259 0.000 0.949 268 E N 1.233 121.116 120.200 -0.528 0.000 2.301 268 E HA -0.219 4.130 4.350 -0.001 0.000 0.202 268 E C 1.456 177.902 176.600 -0.257 0.000 1.017 268 E CA 1.619 57.612 56.400 -0.677 0.000 0.831 268 E CB -0.243 29.281 29.700 -0.294 0.000 0.742 268 E HN 0.343 nan 8.360 nan 0.000 0.491 269 S N 0.653 116.259 115.700 -0.157 0.000 2.359 269 S HA -0.218 4.251 4.470 -0.001 0.000 0.223 269 S C 1.348 175.897 174.600 -0.085 0.000 1.039 269 S CA 1.589 59.739 58.200 -0.085 0.000 1.042 269 S CB -0.261 62.910 63.200 -0.047 0.000 0.915 269 S HN 0.411 nan 8.310 nan 0.000 0.439 270 D N 1.353 121.702 120.400 -0.086 0.000 2.889 270 D HA 0.204 4.843 4.640 -0.001 0.000 0.243 270 D C 0.021 176.308 176.300 -0.021 0.000 1.270 270 D CA -0.104 53.871 54.000 -0.041 0.000 0.838 270 D CB -0.396 40.393 40.800 -0.018 0.000 1.040 270 D HN -0.001 nan 8.370 nan 0.000 0.480 271 E N -0.411 119.752 120.200 -0.061 0.000 3.642 271 E HA -0.315 4.034 4.350 -0.001 0.000 0.245 271 E C -0.651 175.933 176.600 -0.026 0.000 1.486 271 E CA 0.881 57.314 56.400 0.054 0.000 2.265 271 E CB -1.103 28.704 29.700 0.177 0.000 2.084 271 E HN 0.396 nan 8.360 nan 0.000 0.472 272 Y N 0.567 121.114 120.300 0.412 0.000 2.638 272 Y HA 0.269 4.818 4.550 -0.001 0.000 0.367 272 Y C 1.059 177.245 175.900 0.477 0.000 1.001 272 Y CA -0.307 57.956 58.100 0.271 0.000 1.133 272 Y CB 0.460 38.946 38.460 0.044 0.000 1.199 272 Y HN 0.169 nan 8.280 nan 0.000 0.642 273 R N 1.425 122.192 120.500 0.445 0.000 2.640 273 R HA 0.111 4.450 4.340 -0.001 0.000 0.270 273 R C -0.401 176.043 176.300 0.240 0.000 1.024 273 R CA -0.314 56.010 56.100 0.374 0.000 1.085 273 R CB 0.442 30.856 30.300 0.189 0.000 0.963 273 R HN 0.473 nan 8.270 nan 0.000 0.426 274 L N 4.970 126.171 121.223 -0.037 0.000 2.395 274 L HA 0.477 4.816 4.340 -0.001 0.000 0.269 274 L C -1.063 175.662 176.870 -0.241 0.000 1.133 274 L CA 0.260 54.774 54.840 -0.544 0.000 0.812 274 L CB 0.899 42.252 42.059 -1.177 0.000 1.125 274 L HN 0.614 nan 8.230 nan 0.000 0.452 275 F N 5.011 124.683 119.950 -0.464 0.000 2.672 275 F HA 0.587 5.114 4.527 -0.001 0.000 0.311 275 F C -1.822 173.872 175.800 -0.176 0.000 1.113 275 F CA -0.621 57.166 58.000 -0.355 0.000 0.996 275 F CB 1.053 39.919 39.000 -0.223 0.000 1.286 275 F HN 0.590 nan 8.300 nan 0.000 0.441 276 Y N 1.312 121.063 120.300 -0.915 0.000 2.677 276 Y HA 0.491 5.041 4.550 -0.001 0.000 0.334 276 Y C 0.099 175.631 175.900 -0.614 0.000 1.196 276 Y CA -0.527 57.350 58.100 -0.372 0.000 1.059 276 Y CB 0.574 39.098 38.460 0.106 0.000 1.315 276 Y HN 0.446 nan 8.280 nan 0.000 0.455 277 S N 1.408 117.178 115.700 0.117 0.000 2.348 277 S HA 0.238 4.707 4.470 -0.001 0.000 0.219 277 S C 0.401 175.136 174.600 0.226 0.000 1.033 277 S CA 1.307 59.564 58.200 0.095 0.000 0.974 277 S CB -0.113 63.291 63.200 0.340 0.000 0.868 277 S HN 0.858 nan 8.310 nan 0.000 0.459 278 M N -1.831 118.035 119.600 0.445 0.000 3.012 278 M HA 0.466 4.945 4.480 -0.001 0.000 0.272 278 M C -1.791 174.691 176.300 0.304 0.000 1.187 278 M CA -1.048 54.508 55.300 0.426 0.000 0.813 278 M CB 1.117 33.869 32.600 0.253 0.000 1.626 278 M HN -0.015 nan 8.290 nan 0.000 0.507 279 Y N 2.542 122.852 120.300 0.016 0.000 2.584 279 Y HA 0.283 4.832 4.550 -0.001 0.000 0.351 279 Y C 0.371 176.152 175.900 -0.199 0.000 1.030 279 Y CA -0.230 57.633 58.100 -0.396 0.000 1.332 279 Y CB 0.577 38.869 38.460 -0.279 0.000 1.148 279 Y HN 0.641 nan 8.280 nan 0.000 0.528 280 L N 4.094 125.103 121.223 -0.356 0.000 2.141 280 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 280 L C 0.511 177.278 176.870 -0.172 0.000 1.094 280 L CA 1.815 56.556 54.840 -0.164 0.000 0.763 280 L CB -0.993 41.002 42.059 -0.108 0.000 0.908 280 L HN 0.815 nan 8.230 nan 0.000 0.437 281 D N -3.027 117.075 120.400 -0.498 0.000 2.926 281 D HA 0.410 5.050 4.640 -0.001 0.000 0.321 281 D C -0.939 174.990 176.300 -0.618 0.000 1.325 281 D CA 0.475 54.317 54.000 -0.263 0.000 0.735 281 D CB 0.447 41.220 40.800 -0.044 0.000 1.291 281 D HN 0.165 nan 8.370 nan 0.000 0.445 282 G N 0.520 109.071 108.800 -0.415 0.000 2.801 282 G HA2 0.275 4.235 3.960 -0.001 0.000 0.648 282 G HA3 0.275 4.235 3.960 -0.001 0.000 0.648 282 G C -0.581 174.077 174.900 -0.403 0.000 1.415 282 G CA 0.060 44.608 45.100 -0.920 0.000 0.887 282 G HN 0.700 nan 8.290 nan 0.000 0.627 283 D N 0.398 120.485 120.400 -0.522 0.000 2.538 283 D HA 0.371 5.011 4.640 -0.001 0.000 0.234 283 D C 1.310 177.449 176.300 -0.268 0.000 1.191 283 D CA 0.512 54.373 54.000 -0.231 0.000 0.828 283 D CB 0.719 41.435 40.800 -0.140 0.000 0.981 283 D HN 0.858 nan 8.370 nan 0.000 0.490 284 A N -0.107 122.585 122.820 -0.213 0.000 2.287 284 A HA 0.584 4.903 4.320 -0.001 0.000 0.214 284 A C 1.137 178.847 177.584 0.211 0.000 1.228 284 A CA 0.387 52.356 52.037 -0.113 0.000 0.939 284 A CB 0.332 19.255 19.000 -0.129 0.000 0.992 284 A HN 0.572 nan 8.150 nan 0.000 0.502 285 G N 0.205 109.119 108.800 0.190 0.000 2.895 285 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 285 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 285 G C -0.503 174.449 174.900 0.087 0.000 1.108 285 G CA -0.180 44.951 45.100 0.052 0.000 0.761 285 G HN 0.500 nan 8.290 nan 0.000 0.611 286 N N 1.402 119.906 118.700 -0.327 0.000 2.819 286 N HA 0.314 5.054 4.740 -0.001 0.000 0.284 286 N C 1.556 176.991 175.510 -0.125 0.000 1.196 286 N CA 0.677 53.649 53.050 -0.130 0.000 1.114 286 N CB 0.371 38.554 38.487 -0.507 0.000 1.437 286 N HN 1.043 nan 8.380 nan 0.000 0.518 287 A N 2.751 125.233 122.820 -0.563 0.000 2.168 287 A HA -0.011 4.309 4.320 -0.001 0.000 0.215 287 A C 1.350 178.768 177.584 -0.276 0.000 1.152 287 A CA 0.448 51.962 52.037 -0.872 0.000 0.716 287 A CB -0.315 17.374 19.000 -2.186 0.000 0.794 287 A HN 0.504 nan 8.150 nan 0.000 0.465 288 F N 0.409 120.341 119.950 -0.029 0.000 2.187 288 F HA -0.023 4.504 4.527 -0.001 0.000 0.295 288 F C 1.729 177.749 175.800 0.367 0.000 1.091 288 F CA 0.681 58.816 58.000 0.225 0.000 1.308 288 F CB -0.410 38.574 39.000 -0.027 0.000 1.030 288 F HN 0.252 nan 8.300 nan 0.000 0.487 289 D N -0.224 120.493 120.400 0.528 0.000 2.371 289 D HA 0.188 4.828 4.640 -0.001 0.000 0.221 289 D C 1.208 177.653 176.300 0.242 0.000 0.986 289 D CA 1.174 55.398 54.000 0.374 0.000 0.899 289 D CB 0.110 41.097 40.800 0.311 0.000 0.902 289 D HN 0.322 nan 8.370 nan 0.000 0.530 290 G N 0.371 109.310 108.800 0.232 0.000 2.459 290 G HA2 0.032 3.991 3.960 -0.001 0.000 0.685 290 G HA3 0.032 3.991 3.960 -0.001 0.000 0.685 290 G C -1.669 173.296 174.900 0.108 0.000 1.303 290 G CA -0.946 44.247 45.100 0.155 0.000 0.907 290 G HN 0.078 nan 8.290 nan 0.000 0.632 291 F N 1.024 120.856 119.950 -0.196 0.000 2.588 291 F HA 0.585 5.112 4.527 -0.001 0.000 0.318 291 F C -0.621 174.800 175.800 -0.631 0.000 1.155 291 F CA -0.980 56.776 58.000 -0.407 0.000 0.967 291 F CB 2.153 40.840 39.000 -0.522 0.000 1.236 291 F HN 0.652 nan 8.300 nan 0.000 0.455 292 D N 3.913 123.599 120.400 -1.191 0.000 2.390 292 D HA 0.162 4.801 4.640 -0.001 0.000 0.249 292 D C 0.066 175.687 176.300 -1.133 0.000 1.144 292 D CA 0.482 53.945 54.000 -0.895 0.000 0.880 292 D CB 0.562 41.014 40.800 -0.581 0.000 1.182 292 D HN 0.403 nan 8.370 nan 0.000 0.451 293 F N 0.963 120.756 119.950 -0.262 0.000 2.712 293 F HA 0.267 4.793 4.527 -0.001 0.000 0.297 293 F C 2.231 177.996 175.800 -0.058 0.000 1.114 293 F CA 0.329 58.276 58.000 -0.087 0.000 1.305 293 F CB 0.250 39.280 39.000 0.050 0.000 1.086 293 F HN 0.630 nan 8.300 nan 0.000 0.599 294 G N 0.388 109.226 108.800 0.063 0.000 2.199 294 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 294 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 294 G C 0.834 175.768 174.900 0.058 0.000 0.982 294 G CA 0.762 45.880 45.100 0.030 0.000 0.632 294 G HN 0.341 nan 8.290 nan 0.000 0.529 295 D N 0.289 120.757 120.400 0.114 0.000 2.194 295 D HA 0.327 4.966 4.640 -0.001 0.000 0.204 295 D C 0.942 177.268 176.300 0.044 0.000 0.964 295 D CA 1.422 55.473 54.000 0.085 0.000 0.846 295 D CB 0.203 41.068 40.800 0.107 0.000 0.962 295 D HN 0.538 nan 8.370 nan 0.000 0.490 296 D N -3.007 117.407 120.400 0.024 0.000 2.592 296 D HA 0.265 4.905 4.640 -0.001 0.000 0.263 296 D C -1.982 174.264 176.300 -0.091 0.000 1.132 296 D CA -1.612 52.359 54.000 -0.047 0.000 0.996 296 D CB 1.902 42.642 40.800 -0.099 0.000 1.442 296 D HN -0.325 nan 8.370 nan 0.000 0.486 297 P HA 0.051 nan 4.420 nan 0.000 0.221 297 P C -0.513 176.690 177.300 -0.162 0.000 1.155 297 P CA 0.855 63.878 63.100 -0.127 0.000 0.812 297 P CB 0.328 31.960 31.700 -0.112 0.000 0.801 298 Q N -0.592 119.032 119.800 -0.293 0.000 2.404 298 Q HA 0.147 4.487 4.340 -0.001 0.000 0.368 298 Q C 0.482 176.368 176.000 -0.190 0.000 0.939 298 Q CA -0.016 55.638 55.803 -0.248 0.000 1.099 298 Q CB -0.383 28.181 28.738 -0.291 0.000 1.284 298 Q HN 0.094 nan 8.270 nan 0.000 0.421 299 D N 1.195 121.548 120.400 -0.080 0.000 2.077 299 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 299 D C 1.337 177.698 176.300 0.102 0.000 0.986 299 D CA 1.061 55.108 54.000 0.078 0.000 0.829 299 D CB 0.272 41.107 40.800 0.059 0.000 0.983 299 D HN 0.283 nan 8.370 nan 0.000 0.453 300 K N -0.456 119.948 120.400 0.008 0.000 2.360 300 K HA -0.149 4.171 4.320 -0.001 0.000 0.201 300 K C 1.742 178.445 176.600 0.171 0.000 1.046 300 K CA 0.507 56.816 56.287 0.038 0.000 0.940 300 K CB -0.031 32.463 32.500 -0.009 0.000 0.748 300 K HN 0.069 nan 8.250 nan 0.000 0.465 301 F N -0.820 119.184 119.950 0.090 0.000 2.505 301 F HA 0.027 4.553 4.527 -0.001 0.000 0.289 301 F C 1.102 177.079 175.800 0.295 0.000 1.101 301 F CA 0.323 58.421 58.000 0.162 0.000 1.446 301 F CB 0.186 39.279 39.000 0.156 0.000 1.123 301 F HN -0.059 nan 8.300 nan 0.000 0.564 302 Y N 0.669 120.983 120.300 0.024 0.000 2.529 302 Y HA 0.085 4.634 4.550 -0.001 0.000 0.290 302 Y C 1.796 177.660 175.900 -0.060 0.000 1.177 302 Y CA 0.801 58.877 58.100 -0.040 0.000 1.305 302 Y CB -0.945 37.584 38.460 0.113 0.000 1.047 302 Y HN 0.202 nan 8.280 nan 0.000 0.522 303 T N -4.973 109.648 114.554 0.112 0.000 3.337 303 T HA 0.129 4.479 4.350 -0.001 0.000 0.299 303 T C 0.278 174.956 174.700 -0.037 0.000 0.998 303 T CA -0.287 61.844 62.100 0.051 0.000 0.948 303 T CB -0.320 68.709 68.868 0.269 0.000 1.170 303 T HN -0.011 nan 8.240 nan 0.000 0.508 304 T N 1.032 115.541 114.554 -0.075 0.000 2.743 304 T HA 0.326 4.676 4.350 -0.001 0.000 0.293 304 T C 0.651 175.321 174.700 -0.050 0.000 0.945 304 T CA -0.168 61.946 62.100 0.024 0.000 1.030 304 T CB 0.537 69.420 68.868 0.026 0.000 0.912 304 T HN 0.418 nan 8.240 nan 0.000 0.483 305 H N 3.368 122.554 119.070 0.193 0.000 2.497 305 H HA 0.284 4.839 4.556 -0.001 0.000 0.282 305 H C 0.743 176.042 175.328 -0.048 0.000 1.003 305 H CA -0.132 55.992 56.048 0.126 0.000 1.307 305 H CB 0.054 29.929 29.762 0.189 0.000 1.437 305 H HN 0.378 nan 8.280 nan 0.000 0.544 306 L N 1.036 122.307 121.223 0.080 0.000 2.593 306 L HA 0.088 4.428 4.340 -0.001 0.000 0.287 306 L C 1.427 178.216 176.870 -0.135 0.000 1.243 306 L CA 1.375 56.102 54.840 -0.188 0.000 0.890 306 L CB -0.135 41.739 42.059 -0.308 0.000 1.134 306 L HN 0.590 nan 8.230 nan 0.000 0.502 307 G N 3.337 112.045 108.800 -0.154 0.000 2.245 307 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 307 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 307 G C 0.507 175.428 174.900 0.035 0.000 0.985 307 G CA 0.378 45.461 45.100 -0.028 0.000 0.625 307 G HN 0.575 nan 8.290 nan 0.000 0.536 308 M N 0.655 120.284 119.600 0.049 0.000 2.239 308 M HA 0.411 4.891 4.480 -0.001 0.000 0.348 308 M C 0.911 177.393 176.300 0.302 0.000 1.239 308 M CA -0.398 54.991 55.300 0.148 0.000 1.114 308 M CB 0.331 33.049 32.600 0.195 0.000 1.641 308 M HN 0.093 nan 8.290 nan 0.000 0.453 309 L N 2.587 123.966 121.223 0.259 0.000 2.475 309 L HA 0.302 4.642 4.340 -0.001 0.000 0.253 309 L C -0.186 176.924 176.870 0.400 0.000 1.198 309 L CA 0.192 55.230 54.840 0.331 0.000 0.814 309 L CB -0.132 42.040 42.059 0.187 0.000 1.134 309 L HN 0.447 nan 8.230 nan 0.000 0.478 310 F N 0.080 120.188 119.950 0.263 0.000 2.404 310 F HA 0.476 5.002 4.527 -0.001 0.000 0.345 310 F C 0.204 176.123 175.800 0.197 0.000 1.110 310 F CA 0.203 58.217 58.000 0.023 0.000 1.130 310 F CB 0.955 39.944 39.000 -0.018 0.000 1.129 310 F HN 0.374 nan 8.300 nan 0.000 0.500 311 S N 2.354 117.769 115.700 -0.475 0.000 2.568 311 S HA 0.729 5.198 4.470 -0.001 0.000 0.293 311 S C -0.583 173.807 174.600 -0.350 0.000 1.089 311 S CA -0.710 57.370 58.200 -0.199 0.000 0.945 311 S CB 1.945 65.048 63.200 -0.162 0.000 1.077 311 S HN 0.777 nan 8.310 nan 0.000 0.485 312 T N -1.103 113.421 114.554 -0.050 0.000 2.883 312 T HA 0.547 4.896 4.350 -0.001 0.000 0.296 312 T C -2.620 172.075 174.700 -0.008 0.000 1.117 312 T CA -2.132 59.942 62.100 -0.045 0.000 1.006 312 T CB 1.251 70.234 68.868 0.190 0.000 1.191 312 T HN 0.138 nan 8.240 nan 0.000 0.508 313 P HA -0.216 nan 4.420 nan 0.000 0.220 313 P C 1.097 178.403 177.300 0.010 0.000 1.155 313 P CA 1.586 64.684 63.100 -0.004 0.000 0.880 313 P CB 0.124 31.834 31.700 0.017 0.000 0.790 314 E N -1.127 119.097 120.200 0.040 0.000 2.499 314 E HA 0.054 4.404 4.350 -0.001 0.000 0.199 314 E C 0.182 176.781 176.600 -0.001 0.000 1.016 314 E CA -0.072 56.344 56.400 0.027 0.000 0.933 314 E CB -0.025 29.702 29.700 0.046 0.000 1.050 314 E HN 0.121 nan 8.360 nan 0.000 0.462 315 R N 1.331 121.824 120.500 -0.012 0.000 2.797 315 R HA 0.112 4.451 4.340 -0.001 0.000 0.274 315 R C -1.380 174.872 176.300 -0.079 0.000 1.652 315 R CA -0.338 55.711 56.100 -0.085 0.000 1.175 315 R CB 0.424 30.626 30.300 -0.163 0.000 1.283 315 R HN -0.089 nan 8.270 nan 0.000 0.513 316 D N 2.113 122.470 120.400 -0.072 0.000 2.338 316 D HA 0.061 4.700 4.640 -0.001 0.000 0.255 316 D C -0.367 175.896 176.300 -0.062 0.000 1.237 316 D CA 0.376 54.341 54.000 -0.058 0.000 0.883 316 D CB 0.730 41.510 40.800 -0.033 0.000 1.087 316 D HN 0.642 nan 8.370 nan 0.000 0.485 317 N N 2.687 121.355 118.700 -0.053 0.000 2.241 317 N HA 0.041 4.781 4.740 -0.001 0.000 0.238 317 N C -0.788 174.717 175.510 -0.008 0.000 1.244 317 N CA -0.555 52.475 53.050 -0.033 0.000 0.880 317 N CB 0.682 39.158 38.487 -0.019 0.000 1.179 317 N HN 0.474 nan 8.380 nan 0.000 0.513 318 D N -0.254 120.135 120.400 -0.018 0.000 2.451 318 D HA 0.153 4.793 4.640 -0.001 0.000 0.259 318 D C 0.026 176.325 176.300 -0.001 0.000 1.201 318 D CA -0.293 53.699 54.000 -0.013 0.000 1.028 318 D CB 0.693 41.468 40.800 -0.042 0.000 1.095 318 D HN -0.294 nan 8.370 nan 0.000 0.539 319 K N 0.304 120.693 120.400 -0.019 0.000 2.778 319 K HA 0.216 4.536 4.320 -0.001 0.000 0.238 319 K C -1.270 175.324 176.600 -0.011 0.000 1.233 319 K CA -0.547 55.719 56.287 -0.034 0.000 1.195 319 K CB -0.701 31.745 32.500 -0.089 0.000 1.743 319 K HN 0.540 nan 8.250 nan 0.000 0.418 320 Y N 1.216 121.440 120.300 -0.127 0.000 2.390 320 Y HA 0.020 4.570 4.550 -0.001 0.000 0.324 320 Y C 1.132 176.985 175.900 -0.079 0.000 1.151 320 Y CA -1.028 56.994 58.100 -0.130 0.000 1.053 320 Y CB 1.263 39.636 38.460 -0.144 0.000 1.277 320 Y HN 0.311 nan 8.280 nan 0.000 0.432 321 E N 2.582 122.662 120.200 -0.200 0.000 2.164 321 E HA -0.166 4.183 4.350 -0.001 0.000 0.206 321 E C 0.777 177.433 176.600 0.094 0.000 1.032 321 E CA 1.652 57.994 56.400 -0.097 0.000 0.832 321 E CB -0.440 29.138 29.700 -0.205 0.000 0.742 321 E HN 0.713 nan 8.360 nan 0.000 0.460 322 G N 0.184 109.214 108.800 0.385 0.000 2.606 322 G HA2 0.294 4.254 3.960 -0.001 0.000 0.262 322 G HA3 0.294 4.254 3.960 -0.001 0.000 0.262 322 G C -0.942 174.104 174.900 0.244 0.000 1.394 322 G CA -0.096 45.239 45.100 0.391 0.000 1.044 322 G HN 0.156 nan 8.290 nan 0.000 0.553 323 S N -1.316 114.409 115.700 0.041 0.000 2.528 323 S HA 0.248 4.718 4.470 -0.001 0.000 0.303 323 S C 1.096 175.556 174.600 -0.234 0.000 1.123 323 S CA -0.819 57.333 58.200 -0.081 0.000 1.138 323 S CB -0.180 62.990 63.200 -0.050 0.000 0.984 323 S HN 0.528 nan 8.310 nan 0.000 0.474 324 c N 3.483 121.863 118.600 -0.367 0.000 2.419 324 c HA -0.058 4.512 4.570 -0.001 0.000 0.281 324 c C 2.836 176.756 174.090 -0.282 0.000 1.336 324 c CA 1.098 57.163 56.329 -0.440 0.000 1.770 324 c CB -1.589 40.649 42.510 -0.452 0.000 1.929 324 c HN 0.957 nan 8.230 nan 0.000 0.509 325 A N 0.285 122.980 122.820 -0.209 0.000 1.898 325 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 325 A C 2.145 179.646 177.584 -0.138 0.000 1.181 325 A CA 1.858 53.797 52.037 -0.164 0.000 0.620 325 A CB -0.590 18.316 19.000 -0.156 0.000 0.819 325 A HN 0.710 nan 8.150 nan 0.000 0.442 326 E N -0.644 119.475 120.200 -0.136 0.000 2.216 326 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 326 E C 2.063 178.548 176.600 -0.192 0.000 0.988 326 E CA 0.745 57.078 56.400 -0.112 0.000 0.834 326 E CB -0.102 29.561 29.700 -0.062 0.000 0.772 326 E HN 0.751 nan 8.360 nan 0.000 0.479 327 Q N 0.254 119.867 119.800 -0.312 0.000 2.020 327 Q HA -0.132 4.208 4.340 -0.001 0.000 0.198 327 Q C 1.580 177.157 176.000 -0.706 0.000 0.974 327 Q CA 1.483 56.892 55.803 -0.655 0.000 0.829 327 Q CB 0.129 28.453 28.738 -0.690 0.000 0.894 327 Q HN 0.320 nan 8.270 nan 0.000 0.433 328 D N -0.698 119.466 120.400 -0.393 0.000 2.317 328 D HA 0.011 4.650 4.640 -0.001 0.000 0.211 328 D C 0.448 176.682 176.300 -0.111 0.000 0.966 328 D CA 0.959 54.844 54.000 -0.191 0.000 0.876 328 D CB 0.168 40.989 40.800 0.034 0.000 0.927 328 D HN 0.401 nan 8.370 nan 0.000 0.519 329 G N 1.685 110.416 108.800 -0.115 0.000 2.392 329 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.290 329 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.290 329 G C -0.183 174.719 174.900 0.004 0.000 1.032 329 G CA 0.544 45.612 45.100 -0.053 0.000 1.269 329 G HN 0.583 nan 8.290 nan 0.000 0.511 330 S N -1.185 114.527 115.700 0.019 0.000 2.484 330 S HA 0.592 5.062 4.470 -0.001 0.000 0.330 330 S C 0.311 174.879 174.600 -0.054 0.000 0.882 330 S CA 0.283 58.530 58.200 0.078 0.000 0.851 330 S CB 0.535 63.776 63.200 0.069 0.000 1.146 330 S HN 2.049 nan 8.310 nan 0.000 0.466 331 G N 3.008 111.601 108.800 -0.345 0.000 2.464 331 G HA2 0.359 4.319 3.960 -0.001 0.000 0.231 331 G HA3 0.359 4.319 3.960 -0.001 0.000 0.231 331 G C -0.279 174.105 174.900 -0.859 0.000 1.267 331 G CA 0.320 44.902 45.100 -0.864 0.000 0.863 331 G HN 1.269 nan 8.290 nan 0.000 0.559 332 W N 2.000 122.321 121.300 -1.631 0.000 3.073 332 W HA 0.175 4.835 4.660 -0.001 0.000 0.347 332 W C -1.473 174.380 176.519 -1.111 0.000 1.059 332 W CA -1.422 55.160 57.345 -1.272 0.000 1.075 332 W CB 0.422 29.726 29.460 -0.261 0.000 1.467 332 W HN 0.512 nan 8.180 nan 0.000 0.555 333 W N 5.187 126.177 121.300 -0.517 0.000 2.510 333 W HA 0.221 4.880 4.660 -0.001 0.000 0.388 333 W C 0.052 176.698 176.519 0.211 0.000 1.092 333 W CA -0.150 57.128 57.345 -0.112 0.000 1.562 333 W CB -0.209 29.200 29.460 -0.085 0.000 1.603 333 W HN -0.135 nan 8.180 nan 0.000 0.396 334 M N 2.080 121.795 119.600 0.192 0.000 2.277 334 M HA 0.120 4.600 4.480 -0.001 0.000 0.350 334 M C 0.533 176.858 176.300 0.041 0.000 1.180 334 M CA -0.147 55.226 55.300 0.122 0.000 1.103 334 M CB 1.251 33.828 32.600 -0.039 0.000 1.577 334 M HN 0.301 nan 8.290 nan 0.000 0.459 335 N N 1.527 120.203 118.700 -0.039 0.000 2.297 335 N HA 0.282 5.021 4.740 -0.001 0.000 0.173 335 N C 0.007 175.432 175.510 -0.142 0.000 1.566 335 N CA -0.217 52.763 53.050 -0.115 0.000 1.092 335 N CB 0.849 39.218 38.487 -0.197 0.000 1.459 335 N HN 0.396 nan 8.380 nan 0.000 0.310 336 R N 0.620 121.001 120.500 -0.199 0.000 3.732 336 R HA 0.289 4.629 4.340 -0.001 0.000 0.258 336 R C -0.295 175.927 176.300 -0.131 0.000 1.661 336 R CA 0.041 56.039 56.100 -0.171 0.000 1.424 336 R CB -1.948 28.079 30.300 -0.454 0.000 1.308 336 R HN 0.606 nan 8.270 nan 0.000 0.634 337 c N -1.681 116.786 118.600 -0.222 0.000 2.764 337 c HA -0.230 4.340 4.570 -0.001 0.000 0.155 337 c C -0.530 173.427 174.090 -0.221 0.000 1.151 337 c CA 0.883 56.992 56.329 -0.366 0.000 1.121 337 c CB -1.182 40.969 42.510 -0.598 0.000 3.217 337 c HN 0.859 nan 8.230 nan 0.000 0.995 338 H N -1.397 117.643 119.070 -0.051 0.000 3.024 338 H HA 0.682 5.238 4.556 -0.001 0.000 0.324 338 H C -0.390 175.094 175.328 0.260 0.000 1.347 338 H CA 0.102 56.211 56.048 0.101 0.000 1.182 338 H CB 0.890 30.723 29.762 0.120 0.000 1.889 338 H HN 1.151 nan 8.280 nan 0.000 0.528 339 A N 0.939 124.182 122.820 0.705 0.000 2.312 339 A HA 0.626 4.946 4.320 -0.001 0.000 0.215 339 A C 0.795 178.545 177.584 0.276 0.000 1.256 339 A CA 0.466 52.816 52.037 0.521 0.000 0.966 339 A CB 0.173 19.398 19.000 0.375 0.000 1.053 339 A HN 1.188 nan 8.150 nan 0.000 0.510 340 G N -0.557 108.502 108.800 0.432 0.000 2.753 340 G HA2 0.513 4.472 3.960 -0.001 0.000 0.282 340 G HA3 0.513 4.472 3.960 -0.001 0.000 0.282 340 G C -1.464 173.567 174.900 0.219 0.000 1.512 340 G CA -0.149 45.101 45.100 0.250 0.000 1.076 340 G HN 0.317 nan 8.290 nan 0.000 0.545 341 H N 3.749 122.655 119.070 -0.273 0.000 2.991 341 H HA 0.281 4.837 4.556 -0.001 0.000 0.304 341 H C 0.156 174.963 175.328 -0.868 0.000 1.040 341 H CA -0.743 54.680 56.048 -1.042 0.000 1.410 341 H CB 1.416 30.510 29.762 -1.113 0.000 1.529 341 H HN 0.349 nan 8.280 nan 0.000 0.509 342 L N 3.320 123.856 121.223 -1.144 0.000 2.607 342 L HA 0.111 4.450 4.340 -0.001 0.000 0.228 342 L C 0.880 177.396 176.870 -0.590 0.000 1.123 342 L CA 0.108 54.615 54.840 -0.556 0.000 0.890 342 L CB 0.031 42.050 42.059 -0.065 0.000 1.103 342 L HN 0.507 nan 8.230 nan 0.000 0.468 343 N N 0.421 118.600 118.700 -0.869 0.000 2.230 343 N HA 0.107 4.847 4.740 -0.001 0.000 0.202 343 N C 0.874 175.916 175.510 -0.780 0.000 1.119 343 N CA 0.100 52.785 53.050 -0.607 0.000 0.851 343 N CB 0.543 39.005 38.487 -0.043 0.000 0.990 343 N HN 0.165 nan 8.380 nan 0.000 0.497 344 G N 0.430 108.549 108.800 -1.134 0.000 2.667 344 G HA2 0.047 4.007 3.960 -0.001 0.000 0.250 344 G HA3 0.047 4.007 3.960 -0.001 0.000 0.250 344 G C 0.112 174.731 174.900 -0.469 0.000 1.212 344 G CA -0.414 44.197 45.100 -0.815 0.000 0.874 344 G HN 0.058 nan 8.290 nan 0.000 0.561 345 K N -0.263 119.910 120.400 -0.379 0.000 2.448 345 K HA -0.033 4.287 4.320 -0.001 0.000 0.278 345 K C -0.871 175.407 176.600 -0.536 0.000 1.009 345 K CA 0.084 56.122 56.287 -0.415 0.000 0.995 345 K CB 0.834 33.022 32.500 -0.519 0.000 0.917 345 K HN 0.477 nan 8.250 nan 0.000 0.481 346 Y N 3.876 123.905 120.300 -0.453 0.000 2.613 346 Y HA 0.040 4.590 4.550 -0.001 0.000 0.354 346 Y C -0.888 174.844 175.900 -0.281 0.000 1.063 346 Y CA -0.315 57.578 58.100 -0.346 0.000 1.384 346 Y CB -0.159 38.152 38.460 -0.248 0.000 1.199 346 Y HN 0.341 nan 8.280 nan 0.000 0.517 347 Y N 5.675 125.830 120.300 -0.242 0.000 2.365 347 Y HA 0.202 4.751 4.550 -0.001 0.000 0.340 347 Y C -0.039 175.765 175.900 -0.160 0.000 1.016 347 Y CA -0.564 57.483 58.100 -0.089 0.000 1.196 347 Y CB -0.015 38.322 38.460 -0.205 0.000 1.167 347 Y HN 0.415 nan 8.280 nan 0.000 0.509 348 F N 1.400 121.339 119.950 -0.017 0.000 2.472 348 F HA 0.445 4.972 4.527 -0.001 0.000 0.312 348 F C 1.252 176.595 175.800 -0.761 0.000 1.256 348 F CA 0.238 58.092 58.000 -0.243 0.000 1.275 348 F CB -0.158 38.853 39.000 0.018 0.000 1.228 348 F HN 0.683 nan 8.300 nan 0.000 0.567 349 G N -0.020 108.154 108.800 -1.044 0.000 2.888 349 G HA2 0.062 4.021 3.960 -0.001 0.000 0.441 349 G HA3 0.062 4.021 3.960 -0.001 0.000 0.441 349 G C 0.738 174.822 174.900 -1.360 0.000 1.461 349 G CA -0.447 44.115 45.100 -0.897 0.000 0.897 349 G HN 1.229 nan 8.290 nan 0.000 0.547 350 G N 0.902 109.302 108.800 -0.666 0.000 2.955 350 G HA2 0.060 4.019 3.960 -0.001 0.000 0.210 350 G HA3 0.060 4.019 3.960 -0.001 0.000 0.210 350 G C 0.743 175.563 174.900 -0.134 0.000 1.364 350 G CA 1.807 46.727 45.100 -0.301 0.000 0.788 350 G HN 2.018 nan 8.290 nan 0.000 0.715 351 N N -0.786 117.968 118.700 0.090 0.000 2.249 351 N HA 0.342 5.082 4.740 -0.001 0.000 0.296 351 N C -0.682 174.921 175.510 0.154 0.000 1.051 351 N CA -0.859 52.353 53.050 0.271 0.000 0.815 351 N CB 1.569 40.347 38.487 0.485 0.000 1.487 351 N HN 0.457 nan 8.380 nan 0.000 0.475 352 Y N 0.430 120.687 120.300 -0.071 0.000 2.296 352 Y HA 0.606 5.155 4.550 -0.001 0.000 0.343 352 Y C -0.022 175.865 175.900 -0.022 0.000 1.292 352 Y CA -0.572 57.408 58.100 -0.199 0.000 1.490 352 Y CB 0.428 38.441 38.460 -0.745 0.000 1.359 352 Y HN 0.424 nan 8.280 nan 0.000 0.599 353 R N 0.168 120.548 120.500 -0.199 0.000 2.869 353 R HA 0.295 4.634 4.340 -0.001 0.000 0.263 353 R C -0.294 175.838 176.300 -0.280 0.000 1.066 353 R CA -0.933 54.974 56.100 -0.322 0.000 0.960 353 R CB 1.683 31.840 30.300 -0.238 0.000 1.221 353 R HN 0.916 nan 8.270 nan 0.000 0.474 354 K N -0.451 119.671 120.400 -0.463 0.000 2.493 354 K HA 0.217 4.537 4.320 -0.001 0.000 0.207 354 K C -0.269 176.217 176.600 -0.189 0.000 1.033 354 K CA -0.207 55.915 56.287 -0.276 0.000 1.161 354 K CB 0.172 32.386 32.500 -0.477 0.000 0.873 354 K HN 0.257 nan 8.250 nan 0.000 0.491 355 T N 3.305 117.755 114.554 -0.173 0.000 2.933 355 T HA -0.085 4.264 4.350 -0.001 0.000 0.306 355 T C -0.070 174.581 174.700 -0.082 0.000 1.045 355 T CA 0.534 62.559 62.100 -0.125 0.000 1.143 355 T CB 0.055 68.863 68.868 -0.100 0.000 1.003 355 T HN 0.440 nan 8.240 nan 0.000 0.540 356 D N 0.251 120.603 120.400 -0.080 0.000 2.705 356 D HA -0.144 4.496 4.640 -0.001 0.000 0.240 356 D C 0.000 176.260 176.300 -0.068 0.000 1.137 356 D CA 0.131 54.090 54.000 -0.068 0.000 0.677 356 D CB -1.551 39.215 40.800 -0.057 0.000 1.049 356 D HN 0.459 nan 8.370 nan 0.000 0.427 357 V N 0.950 120.823 119.914 -0.068 0.000 2.969 357 V HA -0.236 3.883 4.120 -0.001 0.000 0.276 357 V C 1.830 177.885 176.094 -0.065 0.000 0.993 357 V CA 1.380 63.653 62.300 -0.046 0.000 1.180 357 V CB -0.380 31.415 31.823 -0.047 0.000 0.804 357 V HN 0.301 nan 8.190 nan 0.000 0.445 358 E N 4.929 125.070 120.200 -0.099 0.000 2.340 358 E HA 0.298 4.647 4.350 -0.001 0.000 0.194 358 E C 0.238 176.607 176.600 -0.385 0.000 0.996 358 E CA 0.610 56.801 56.400 -0.349 0.000 0.869 358 E CB 0.408 29.751 29.700 -0.595 0.000 0.835 358 E HN 0.845 nan 8.360 nan 0.000 0.493 359 F N -3.675 116.225 119.950 -0.083 0.000 3.008 359 F HA 0.113 4.640 4.527 -0.001 0.000 0.337 359 F C -2.587 173.154 175.800 -0.098 0.000 1.105 359 F CA -1.777 56.130 58.000 -0.156 0.000 0.866 359 F CB 0.050 38.850 39.000 -0.333 0.000 1.571 359 F HN -0.295 nan 8.300 nan 0.000 0.448 360 P HA -0.084 nan 4.420 nan 0.000 0.201 360 P C -0.360 177.075 177.300 0.226 0.000 0.995 360 P CA 1.272 64.471 63.100 0.164 0.000 0.866 360 P CB -0.072 31.708 31.700 0.133 0.000 0.652 361 Y N 0.725 121.014 120.300 -0.019 0.000 2.643 361 Y HA -0.140 4.409 4.550 -0.001 0.000 0.062 361 Y C 0.111 176.098 175.900 0.144 0.000 1.809 361 Y CA -0.042 58.015 58.100 -0.072 0.000 1.309 361 Y CB -1.197 37.043 38.460 -0.366 0.000 1.957 361 Y HN 0.401 nan 8.280 nan 0.000 0.277 362 D N 2.024 122.531 120.400 0.179 0.000 3.008 362 D HA 0.101 4.740 4.640 -0.001 0.000 0.312 362 D C 0.609 177.037 176.300 0.213 0.000 1.361 362 D CA 0.177 54.204 54.000 0.045 0.000 0.858 362 D CB 0.042 40.442 40.800 -0.666 0.000 1.098 362 D HN 0.587 nan 8.370 nan 0.000 0.482 363 D N 0.742 121.276 120.400 0.223 0.000 2.133 363 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 363 D C 1.550 177.830 176.300 -0.032 0.000 0.997 363 D CA 1.066 55.130 54.000 0.106 0.000 0.840 363 D CB -0.949 39.874 40.800 0.038 0.000 0.947 363 D HN 0.313 nan 8.370 nan 0.000 0.452 364 G N 0.264 109.000 108.800 -0.106 0.000 3.365 364 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.238 364 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.238 364 G C 0.152 174.890 174.900 -0.271 0.000 1.264 364 G CA -0.263 44.653 45.100 -0.306 0.000 0.876 364 G HN 0.394 nan 8.290 nan 0.000 0.610 365 I N 1.402 121.791 120.570 -0.301 0.000 2.357 365 I HA 0.148 4.318 4.170 -0.001 0.000 0.300 365 I C 0.153 176.220 176.117 -0.084 0.000 1.159 365 I CA -0.041 61.080 61.300 -0.298 0.000 1.339 365 I CB -0.669 37.119 38.000 -0.353 0.000 1.458 365 I HN 0.316 nan 8.210 nan 0.000 0.577 366 I N 2.404 122.989 120.570 0.025 0.000 2.957 366 I HA 0.553 4.723 4.170 -0.001 0.000 0.310 366 I C -0.829 175.510 176.117 0.371 0.000 1.063 366 I CA -0.975 60.533 61.300 0.346 0.000 1.033 366 I CB 1.778 39.878 38.000 0.166 0.000 1.230 366 I HN 0.479 nan 8.210 nan 0.000 0.447 367 W N 3.825 125.122 121.300 -0.005 0.000 1.851 367 W HA 0.473 5.133 4.660 -0.001 0.000 0.303 367 W C 0.658 176.953 176.519 -0.374 0.000 0.969 367 W CA -0.155 57.167 57.345 -0.038 0.000 1.537 367 W CB 1.820 31.430 29.460 0.249 0.000 1.682 367 W HN 1.045 nan 8.180 nan 0.000 0.367 368 A N 1.428 123.951 122.820 -0.495 0.000 1.913 368 A HA -0.442 3.878 4.320 -0.001 0.000 0.236 368 A C 1.918 178.893 177.584 -1.016 0.000 1.760 368 A CA 3.575 55.171 52.037 -0.734 0.000 0.740 368 A CB -1.516 17.078 19.000 -0.677 0.000 0.847 368 A HN 0.770 nan 8.150 nan 0.000 0.508 369 T N -6.579 107.397 114.554 -0.963 0.000 3.202 369 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 369 T C 0.578 175.260 174.700 -0.031 0.000 1.183 369 T CA 1.571 63.318 62.100 -0.588 0.000 1.055 369 T CB -0.338 68.307 68.868 -0.372 0.000 0.898 369 T HN 0.829 nan 8.240 nan 0.000 0.555 370 W N 2.113 123.323 121.300 -0.150 0.000 1.497 370 W HA 0.251 4.911 4.660 -0.001 0.000 0.221 370 W C -0.608 176.135 176.519 0.372 0.000 0.795 370 W CA -0.446 57.006 57.345 0.179 0.000 1.057 370 W CB 0.374 30.058 29.460 0.374 0.000 0.935 370 W HN 0.621 nan 8.180 nan 0.000 0.468 371 H N 0.060 119.101 119.070 -0.049 0.000 2.917 371 H HA 0.114 4.670 4.556 -0.001 0.000 0.272 371 H C -0.499 174.854 175.328 0.042 0.000 1.228 371 H CA -0.422 55.580 56.048 -0.077 0.000 1.614 371 H CB -0.613 29.148 29.762 -0.001 0.000 1.959 371 H HN 0.045 nan 8.280 nan 0.000 0.500 372 D N 2.300 122.751 120.400 0.085 0.000 2.429 372 D HA -0.079 4.560 4.640 -0.001 0.000 0.233 372 D C 1.099 177.466 176.300 0.112 0.000 1.202 372 D CA -0.098 53.992 54.000 0.148 0.000 0.879 372 D CB 1.337 42.277 40.800 0.234 0.000 1.212 372 D HN 0.746 nan 8.370 nan 0.000 0.465 373 R N 0.250 120.764 120.500 0.024 0.000 2.366 373 R HA -0.016 4.323 4.340 -0.001 0.000 0.201 373 R C -0.022 176.036 176.300 -0.403 0.000 1.057 373 R CA 0.104 56.074 56.100 -0.218 0.000 1.086 373 R CB -0.257 29.745 30.300 -0.496 0.000 0.914 373 R HN 0.518 nan 8.270 nan 0.000 0.476 374 W N 0.413 121.742 121.300 0.048 0.000 1.894 374 W HA 0.204 4.864 4.660 -0.001 0.000 0.342 374 W C -1.050 175.506 176.519 0.061 0.000 0.861 374 W CA -0.997 56.187 57.345 -0.269 0.000 2.584 374 W CB 0.443 29.659 29.460 -0.407 0.000 1.373 374 W HN 0.039 nan 8.180 nan 0.000 0.599 375 Y N 1.158 121.668 120.300 0.349 0.000 2.541 375 Y HA 0.339 4.889 4.550 -0.001 0.000 0.350 375 Y C -0.246 175.844 175.900 0.316 0.000 1.075 375 Y CA -0.943 57.341 58.100 0.306 0.000 1.302 375 Y CB 0.419 39.004 38.460 0.207 0.000 1.094 375 Y HN -0.199 nan 8.280 nan 0.000 0.579 376 S N 5.863 121.628 115.700 0.108 0.000 2.510 376 S HA 0.413 4.883 4.470 -0.001 0.000 0.279 376 S C 0.102 174.516 174.600 -0.311 0.000 1.284 376 S CA -0.403 57.726 58.200 -0.118 0.000 1.059 376 S CB -0.036 63.091 63.200 -0.122 0.000 0.901 376 S HN 0.672 nan 8.310 nan 0.000 0.491 377 L N 4.840 125.805 121.223 -0.430 0.000 2.476 377 L HA 0.214 4.554 4.340 -0.001 0.000 0.264 377 L C 1.718 178.176 176.870 -0.686 0.000 1.224 377 L CA -0.063 54.440 54.840 -0.561 0.000 0.821 377 L CB 0.320 42.115 42.059 -0.440 0.000 1.101 377 L HN 0.747 nan 8.230 nan 0.000 0.488 378 K N 1.096 120.847 120.400 -1.081 0.000 2.078 378 K HA 0.152 4.472 4.320 -0.001 0.000 0.203 378 K C 0.387 176.585 176.600 -0.669 0.000 1.043 378 K CA 0.767 56.198 56.287 -1.428 0.000 0.960 378 K CB 0.346 31.717 32.500 -1.881 0.000 0.761 378 K HN 0.484 nan 8.250 nan 0.000 0.448 379 M N -0.059 119.210 119.600 -0.553 0.000 2.716 379 M HA 0.311 4.791 4.480 -0.001 0.000 0.307 379 M C -1.166 174.893 176.300 -0.401 0.000 1.223 379 M CA -0.718 54.328 55.300 -0.424 0.000 0.871 379 M CB 2.675 35.076 32.600 -0.331 0.000 1.739 379 M HN -0.075 nan 8.290 nan 0.000 0.475 380 T N 0.117 114.371 114.554 -0.499 0.000 2.957 380 T HA 0.535 4.885 4.350 -0.001 0.000 0.336 380 T C -1.518 172.914 174.700 -0.445 0.000 1.462 380 T CA -0.711 61.141 62.100 -0.414 0.000 1.073 380 T CB 2.064 70.716 68.868 -0.359 0.000 1.319 380 T HN 0.815 nan 8.240 nan 0.000 0.485 381 T N 1.884 116.281 114.554 -0.261 0.000 3.291 381 T HA 0.598 4.947 4.350 -0.001 0.000 0.344 381 T C -1.735 172.863 174.700 -0.169 0.000 1.293 381 T CA -0.645 61.362 62.100 -0.154 0.000 1.108 381 T CB 0.974 69.836 68.868 -0.009 0.000 1.231 381 T HN 0.530 nan 8.240 nan 0.000 0.474 382 M N 5.921 125.440 119.600 -0.135 0.000 2.027 382 M HA 0.403 4.882 4.480 -0.001 0.000 0.329 382 M C -0.100 176.118 176.300 -0.136 0.000 0.971 382 M CA -0.854 54.360 55.300 -0.143 0.000 0.933 382 M CB 1.392 33.947 32.600 -0.075 0.000 1.392 382 M HN 0.530 nan 8.290 nan 0.000 0.394 383 K N 2.382 122.704 120.400 -0.131 0.000 2.118 383 K HA 0.765 5.084 4.320 -0.001 0.000 0.254 383 K C -1.429 175.279 176.600 0.180 0.000 0.961 383 K CA -0.866 55.431 56.287 0.017 0.000 0.876 383 K CB 2.121 34.593 32.500 -0.047 0.000 1.077 383 K HN 0.347 nan 8.250 nan 0.000 0.440 384 L N 2.127 123.522 121.223 0.286 0.000 2.346 384 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 384 L C -0.704 176.390 176.870 0.373 0.000 1.007 384 L CA -0.788 54.226 54.840 0.290 0.000 0.818 384 L CB 1.510 43.592 42.059 0.037 0.000 1.284 384 L HN 0.731 nan 8.230 nan 0.000 0.424 385 L N 3.921 125.305 121.223 0.268 0.000 2.445 385 L HA 0.602 4.941 4.340 -0.001 0.000 0.262 385 L C -2.513 174.302 176.870 -0.092 0.000 0.974 385 L CA -1.735 53.013 54.840 -0.154 0.000 0.822 385 L CB 3.077 44.490 42.059 -1.077 0.000 1.339 385 L HN 0.375 nan 8.230 nan 0.000 0.409 386 P HA 0.023 nan 4.420 nan 0.000 0.261 386 P C 0.386 177.480 177.300 -0.342 0.000 1.183 386 P CA 0.107 62.886 63.100 -0.536 0.000 0.761 386 P CB 0.584 32.027 31.700 -0.427 0.000 0.785 387 M N 4.471 123.881 119.600 -0.317 0.000 2.143 387 M HA -0.113 4.366 4.480 -0.001 0.000 0.258 387 M C 1.388 177.582 176.300 -0.176 0.000 1.071 387 M CA 1.800 56.967 55.300 -0.223 0.000 1.088 387 M CB -1.157 31.279 32.600 -0.273 0.000 1.360 387 M HN 0.395 nan 8.290 nan 0.000 0.404 388 G N 2.085 110.776 108.800 -0.181 0.000 3.090 388 G HA2 0.262 4.222 3.960 -0.001 0.000 0.259 388 G HA3 0.262 4.222 3.960 -0.001 0.000 0.259 388 G C -0.119 174.701 174.900 -0.134 0.000 0.797 388 G CA -0.232 44.791 45.100 -0.129 0.000 2.032 388 G HN 0.262 nan 8.290 nan 0.000 0.614 389 R N -0.080 120.342 120.500 -0.130 0.000 2.733 389 R HA 0.427 4.767 4.340 -0.001 0.000 0.272 389 R C -0.431 175.814 176.300 -0.092 0.000 1.029 389 R CA -0.471 55.550 56.100 -0.132 0.000 0.888 389 R CB 1.215 31.388 30.300 -0.211 0.000 1.251 389 R HN 0.439 nan 8.270 nan 0.000 0.464 390 D N -0.592 119.760 120.400 -0.080 0.000 3.672 390 D HA -0.273 4.366 4.640 -0.001 0.000 0.258 390 D C -0.125 176.186 176.300 0.018 0.000 1.876 390 D CA 0.784 54.755 54.000 -0.048 0.000 1.168 390 D CB -0.509 40.256 40.800 -0.059 0.000 0.839 390 D HN 0.382 nan 8.370 nan 0.000 1.037 391 L N 1.050 122.267 121.223 -0.009 0.000 2.962 391 L HA 0.115 4.454 4.340 -0.001 0.000 0.263 391 L C 2.056 179.058 176.870 0.220 0.000 1.152 391 L CA 1.952 56.813 54.840 0.034 0.000 0.954 391 L CB -1.471 40.492 42.059 -0.160 0.000 1.213 391 L HN 0.441 nan 8.230 nan 0.000 0.422 392 S N -0.373 115.410 115.700 0.138 0.000 2.389 392 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 392 S C 1.346 176.003 174.600 0.095 0.000 1.052 392 S CA 1.372 59.623 58.200 0.084 0.000 1.053 392 S CB -0.291 62.930 63.200 0.036 0.000 0.886 392 S HN 0.599 nan 8.310 nan 0.000 0.456 393 G N 0.905 109.764 108.800 0.099 0.000 4.190 393 G HA2 0.480 4.440 3.960 -0.001 0.000 0.328 393 G HA3 0.480 4.440 3.960 -0.001 0.000 0.328 393 G C -0.771 173.999 174.900 -0.217 0.000 1.364 393 G CA -0.404 44.669 45.100 -0.045 0.000 1.259 393 G HN 0.595 nan 8.290 nan 0.000 0.525 394 H N 0.814 119.887 119.070 0.006 0.000 2.809 394 H HA 0.328 4.884 4.556 -0.001 0.000 0.268 394 H C 0.035 175.371 175.328 0.013 0.000 1.403 394 H CA -0.441 55.611 56.048 0.008 0.000 1.564 394 H CB 1.305 31.070 29.762 0.005 0.000 1.834 394 H HN 0.584 nan 8.280 nan 0.000 0.613 395 G N 0.000 108.855 108.800 0.092 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 395 G CA 0.000 45.142 45.100 0.069 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925