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 1r82_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.293 176.300 -0.011 0.000 1.140 63 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 63 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 64 V N 2.137 122.045 119.914 -0.009 0.000 2.834 64 V HA 0.450 4.570 4.120 0.000 0.000 0.301 64 V C 0.389 176.483 176.094 -0.000 0.000 1.066 64 V CA -0.543 61.756 62.300 -0.002 0.000 1.052 64 V CB 1.262 33.086 31.823 0.002 0.000 1.021 64 V HN 0.485 nan 8.190 nan 0.000 0.480 65 S N 3.563 119.266 115.700 0.005 0.000 2.560 65 S HA 0.326 4.796 4.470 0.000 0.000 0.284 65 S C -0.101 174.508 174.600 0.015 0.000 1.327 65 S CA -0.381 57.825 58.200 0.010 0.000 1.055 65 S CB 0.156 63.363 63.200 0.012 0.000 0.868 65 S HN 0.430 nan 8.310 nan 0.000 0.506 66 L N 4.126 125.362 121.223 0.022 0.000 2.436 66 L HA 0.377 4.717 4.340 0.000 0.000 0.265 66 L C -1.378 175.514 176.870 0.037 0.000 1.168 66 L CA -1.537 53.323 54.840 0.033 0.000 0.815 66 L CB 0.047 42.135 42.059 0.048 0.000 1.109 66 L HN 0.482 nan 8.230 nan 0.000 0.462 67 P HA 0.167 nan 4.420 nan 0.000 0.279 67 P C -1.043 176.284 177.300 0.044 0.000 1.276 67 P CA -0.895 62.226 63.100 0.035 0.000 0.801 67 P CB 0.678 32.397 31.700 0.032 0.000 1.127 68 R N 1.017 121.534 120.500 0.029 0.000 2.570 68 R HA 0.262 4.602 4.340 0.000 0.000 0.277 68 R C -0.525 175.796 176.300 0.035 0.000 1.039 68 R CA 0.430 56.542 56.100 0.020 0.000 1.065 68 R CB -0.096 30.205 30.300 0.002 0.000 0.964 68 R HN 0.457 nan 8.270 nan 0.000 0.428 69 M N 4.150 123.772 119.600 0.037 0.000 2.446 69 M HA 0.299 4.779 4.480 0.000 0.000 0.294 69 M C -1.324 174.929 176.300 -0.077 0.000 1.158 69 M CA -1.092 54.257 55.300 0.082 0.000 0.899 69 M CB 2.695 35.464 32.600 0.281 0.000 1.687 69 M HN 0.280 nan 8.290 nan 0.000 0.455 70 V N 3.803 123.693 119.914 -0.040 0.000 2.357 70 V HA 0.625 4.745 4.120 0.000 0.000 0.284 70 V C -1.242 174.826 176.094 -0.043 0.000 1.018 70 V CA -0.446 61.763 62.300 -0.152 0.000 0.841 70 V CB 0.741 32.523 31.823 -0.069 0.000 0.991 70 V HN 0.817 nan 8.190 nan 0.000 0.437 71 Y N 3.481 123.783 120.300 0.004 0.000 2.689 71 Y HA 0.817 5.367 4.550 0.000 0.000 0.333 71 Y C -2.987 172.912 175.900 -0.001 0.000 1.208 71 Y CA -3.362 54.739 58.100 0.001 0.000 1.055 71 Y CB 0.040 38.504 38.460 0.006 0.000 1.304 71 Y HN 0.418 nan 8.280 nan 0.000 0.455 72 P HA 0.088 nan 4.420 nan 0.000 0.265 72 P C -0.892 176.531 177.300 0.205 0.000 1.193 72 P CA -0.232 62.955 63.100 0.144 0.000 0.765 72 P CB 0.631 32.390 31.700 0.098 0.000 0.823 73 Q N 4.434 124.293 119.800 0.098 0.000 2.311 73 Q HA 0.128 4.468 4.340 0.000 0.000 0.272 73 Q C -1.887 174.170 176.000 0.095 0.000 1.012 73 Q CA -1.585 54.277 55.803 0.097 0.000 0.891 73 Q CB 0.291 29.050 28.738 0.035 0.000 1.201 73 Q HN 0.334 nan 8.270 nan 0.000 0.391 74 P HA 0.083 nan 4.420 nan 0.000 0.271 74 P C -1.471 175.855 177.300 0.044 0.000 1.216 74 P CA 0.120 63.260 63.100 0.067 0.000 0.776 74 P CB 0.593 32.333 31.700 0.068 0.000 0.881 75 K N 2.085 122.502 120.400 0.028 0.000 2.299 75 K HA 0.210 4.531 4.320 0.000 0.000 0.268 75 K C 1.208 177.817 176.600 0.015 0.000 1.075 75 K CA -0.668 55.630 56.287 0.018 0.000 0.936 75 K CB 1.208 33.715 32.500 0.011 0.000 1.228 75 K HN 0.072 nan 8.250 nan 0.000 0.454 76 V N 3.014 122.938 119.914 0.017 0.000 2.380 76 V HA -0.241 3.880 4.120 0.000 0.000 0.251 76 V C 1.481 177.581 176.094 0.010 0.000 1.063 76 V CA 1.695 64.004 62.300 0.015 0.000 1.055 76 V CB -0.327 31.506 31.823 0.016 0.000 0.657 76 V HN 0.692 nan 8.190 nan 0.000 0.455 77 L N -0.360 120.867 121.223 0.007 0.000 2.728 77 L HA 0.196 4.536 4.340 0.000 0.000 0.235 77 L C 0.052 176.922 176.870 -0.000 0.000 1.197 77 L CA 0.204 55.046 54.840 0.004 0.000 0.992 77 L CB -0.171 41.889 42.059 0.003 0.000 1.263 77 L HN 0.229 nan 8.230 nan 0.000 0.484 78 T N -0.075 114.478 114.554 -0.000 0.000 3.078 78 T HA 0.337 4.687 4.350 0.000 0.000 0.328 78 T C -2.430 172.265 174.700 -0.007 0.000 0.987 78 T CA -1.008 61.088 62.100 -0.005 0.000 1.049 78 T CB 1.988 70.852 68.868 -0.005 0.000 1.011 78 T HN -0.168 nan 8.240 nan 0.000 0.463 79 P HA 0.266 nan 4.420 nan 0.000 0.272 79 P C 0.425 177.710 177.300 -0.026 0.000 1.230 79 P CA -0.520 62.570 63.100 -0.017 0.000 0.788 79 P CB 0.624 32.310 31.700 -0.024 0.000 0.949 80 C N 0.618 119.902 119.300 -0.026 0.000 2.505 80 C HA 0.099 4.559 4.460 0.000 0.000 0.279 80 C C 0.843 175.797 174.990 -0.060 0.000 1.316 80 C CA 0.575 59.570 59.018 -0.037 0.000 1.720 80 C CB -0.730 26.994 27.740 -0.028 0.000 2.050 80 C HN 0.438 nan 8.230 nan 0.000 0.493 81 R N 0.583 121.038 120.500 -0.075 0.000 2.532 81 R HA 0.266 4.607 4.340 0.000 0.000 0.297 81 R C -0.209 176.018 176.300 -0.121 0.000 0.984 81 R CA -0.132 55.891 56.100 -0.128 0.000 0.884 81 R CB 1.030 31.205 30.300 -0.209 0.000 1.182 81 R HN 0.383 nan 8.270 nan 0.000 0.442 82 K N 0.473 120.805 120.400 -0.114 0.000 2.355 82 K HA 0.013 4.334 4.320 0.000 0.000 0.198 82 K C 0.485 177.023 176.600 -0.104 0.000 1.039 82 K CA 0.280 56.514 56.287 -0.088 0.000 1.075 82 K CB 0.689 33.152 32.500 -0.061 0.000 0.870 82 K HN 0.478 nan 8.250 nan 0.000 0.540 83 D N 0.689 120.996 120.400 -0.154 0.000 2.350 83 D HA -0.033 4.607 4.640 0.000 0.000 0.213 83 D C 0.613 176.779 176.300 -0.224 0.000 1.031 83 D CA 0.139 54.043 54.000 -0.159 0.000 0.861 83 D CB 0.180 40.885 40.800 -0.159 0.000 0.926 83 D HN 0.010 nan 8.370 nan 0.000 0.520 84 V N -2.775 116.948 119.914 -0.319 0.000 3.114 84 V HA 0.499 4.620 4.120 0.000 0.000 0.308 84 V C -0.858 175.113 176.094 -0.204 0.000 1.168 84 V CA -1.541 60.527 62.300 -0.386 0.000 1.015 84 V CB 2.020 33.177 31.823 -1.110 0.000 1.050 84 V HN -0.031 nan 8.190 nan 0.000 0.433 85 L N 3.234 124.455 121.223 -0.004 0.000 2.361 85 L HA 0.530 4.870 4.340 0.000 0.000 0.278 85 L C 0.902 177.888 176.870 0.193 0.000 1.113 85 L CA 0.795 55.700 54.840 0.109 0.000 0.849 85 L CB 1.436 43.618 42.059 0.206 0.000 1.155 85 L HN 0.918 nan 8.230 nan 0.000 0.452 86 V N 3.531 123.520 119.914 0.124 0.000 3.578 86 V HA 0.395 4.515 4.120 0.000 0.000 0.290 86 V C 0.185 176.353 176.094 0.123 0.000 1.376 86 V CA 0.200 62.617 62.300 0.193 0.000 1.083 86 V CB 0.299 32.198 31.823 0.126 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.266 121.218 119.914 0.065 0.000 2.851 87 V HA 0.650 4.770 4.120 0.000 0.000 0.307 87 V C 0.169 176.217 176.094 -0.078 0.000 1.129 87 V CA 0.468 62.759 62.300 -0.016 0.000 0.932 87 V CB 2.407 34.222 31.823 -0.014 0.000 1.024 87 V HN 0.667 nan 8.190 nan 0.000 0.426 88 T N 3.754 118.154 114.554 -0.256 0.000 2.816 88 T HA 0.447 4.797 4.350 0.000 0.000 0.282 88 T C -1.940 172.510 174.700 -0.416 0.000 0.993 88 T CA -1.204 60.607 62.100 -0.482 0.000 0.994 88 T CB 1.241 69.300 68.868 -1.348 0.000 1.025 88 T HN 0.523 nan 8.240 nan 0.000 0.529 89 P HA 0.076 nan 4.420 nan 0.000 0.228 89 P C 0.312 177.677 177.300 0.109 0.000 1.151 89 P CA 0.603 63.693 63.100 -0.016 0.000 0.770 89 P CB -0.172 31.602 31.700 0.123 0.000 0.786 90 W N -1.747 119.615 121.300 0.104 0.000 3.194 90 W HA 0.499 5.159 4.660 0.000 0.000 0.408 90 W C -0.338 176.232 176.519 0.085 0.000 1.072 90 W CA -0.568 56.827 57.345 0.083 0.000 1.953 90 W CB -0.964 28.544 29.460 0.081 0.000 1.091 90 W HN -0.329 nan 8.180 nan 0.000 0.699 91 L N 0.636 121.816 121.223 -0.072 0.000 3.717 91 L HA -0.249 4.091 4.340 0.000 0.000 0.411 91 L C 0.465 177.309 176.870 -0.043 0.000 1.233 91 L CA 0.608 55.424 54.840 -0.040 0.000 0.917 91 L CB -2.153 39.937 42.059 0.051 0.000 1.902 91 L HN 0.410 nan 8.230 nan 0.000 0.894 92 A N -0.458 122.243 122.820 -0.199 0.000 2.292 92 A HA 0.796 5.116 4.320 0.000 0.000 0.319 92 A C -2.213 175.318 177.584 -0.088 0.000 1.206 92 A CA -1.464 50.535 52.037 -0.064 0.000 0.835 92 A CB 0.767 19.793 19.000 0.043 0.000 1.164 92 A HN 0.008 nan 8.150 nan 0.000 0.505 93 P HA 0.223 nan 4.420 nan 0.000 0.269 93 P C -0.768 176.508 177.300 -0.040 0.000 1.209 93 P CA 0.305 63.397 63.100 -0.013 0.000 0.776 93 P CB 0.462 32.163 31.700 0.003 0.000 0.876 94 I N 2.482 123.053 120.570 0.001 0.000 2.330 94 I HA 0.161 4.331 4.170 0.000 0.000 0.289 94 I C -0.229 175.876 176.117 -0.021 0.000 1.001 94 I CA -1.035 60.232 61.300 -0.056 0.000 1.193 94 I CB 1.436 39.466 38.000 0.049 0.000 1.345 94 I HN -0.034 nan 8.210 nan 0.000 0.461 95 V N 6.381 126.174 119.914 -0.202 0.000 2.397 95 V HA 0.098 4.219 4.120 0.000 0.000 0.262 95 V C -0.604 175.453 176.094 -0.062 0.000 1.047 95 V CA -0.045 62.196 62.300 -0.098 0.000 1.003 95 V CB -0.614 31.029 31.823 -0.301 0.000 1.037 95 V HN 0.573 nan 8.190 nan 0.000 0.480 96 W N 1.988 123.408 121.300 0.199 0.000 2.882 96 W HA 0.580 5.241 4.660 0.000 0.000 0.345 96 W C 0.098 176.720 176.519 0.171 0.000 1.125 96 W CA -0.996 56.446 57.345 0.162 0.000 1.167 96 W CB 1.169 30.662 29.460 0.054 0.000 1.431 96 W HN 0.422 nan 8.180 nan 0.000 0.543 97 E N 0.601 121.002 120.200 0.335 0.000 2.414 97 E HA 0.384 4.734 4.350 0.000 0.000 0.263 97 E C 1.028 177.600 176.600 -0.046 0.000 1.000 97 E CA 1.865 58.291 56.400 0.043 0.000 0.914 97 E CB 0.519 30.236 29.700 0.028 0.000 0.948 97 E HN 0.687 nan 8.360 nan 0.000 0.444 98 G N 2.785 111.428 108.800 -0.261 0.000 2.213 98 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 98 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 98 G C 0.948 175.766 174.900 -0.137 0.000 0.992 98 G CA 0.742 45.731 45.100 -0.184 0.000 0.632 98 G HN 0.836 nan 8.290 nan 0.000 0.511 99 T N -1.293 113.219 114.554 -0.070 0.000 3.065 99 T HA 0.563 4.914 4.350 0.000 0.000 0.252 99 T C 0.641 175.413 174.700 0.120 0.000 1.099 99 T CA 0.918 63.063 62.100 0.075 0.000 1.063 99 T CB -0.146 68.861 68.868 0.233 0.000 0.948 99 T HN 1.371 nan 8.240 nan 0.000 0.506 100 F N -0.177 119.778 119.950 0.008 0.000 2.576 100 F HA 0.700 5.227 4.527 0.000 0.000 0.313 100 F C -0.893 174.876 175.800 -0.052 0.000 1.078 100 F CA -1.910 56.077 58.000 -0.022 0.000 0.921 100 F CB 1.092 40.083 39.000 -0.016 0.000 1.232 100 F HN -0.211 nan 8.300 nan 0.000 0.459 101 N N 3.021 121.771 118.700 0.083 0.000 2.485 101 N HA 0.148 4.889 4.740 0.000 0.000 0.243 101 N C 0.374 175.949 175.510 0.108 0.000 0.987 101 N CA -0.281 52.752 53.050 -0.027 0.000 0.940 101 N CB 1.248 39.633 38.487 -0.170 0.000 1.122 101 N HN 0.931 nan 8.380 nan 0.000 0.509 102 I N 3.293 123.960 120.570 0.162 0.000 2.567 102 I HA -0.163 4.007 4.170 0.000 0.000 0.257 102 I C 1.257 177.430 176.117 0.092 0.000 1.184 102 I CA 1.219 62.631 61.300 0.186 0.000 1.451 102 I CB 0.048 38.118 38.000 0.117 0.000 1.089 102 I HN 0.497 nan 8.210 nan 0.000 0.441 103 D N 0.287 120.710 120.400 0.039 0.000 2.117 103 D HA -0.130 4.511 4.640 0.000 0.000 0.198 103 D C 2.323 178.646 176.300 0.037 0.000 0.982 103 D CA 1.528 55.552 54.000 0.039 0.000 0.828 103 D CB -0.094 40.724 40.800 0.029 0.000 0.967 103 D HN 0.387 nan 8.370 nan 0.000 0.464 104 I N 0.761 121.319 120.570 -0.020 0.000 2.202 104 I HA -0.212 3.959 4.170 0.000 0.000 0.242 104 I C 2.470 178.621 176.117 0.056 0.000 1.091 104 I CA 0.664 61.950 61.300 -0.023 0.000 1.368 104 I CB -0.180 37.738 38.000 -0.137 0.000 1.058 104 I HN -0.055 nan 8.210 nan 0.000 0.410 105 L N 0.417 121.696 121.223 0.094 0.000 2.046 105 L HA -0.207 4.133 4.340 0.000 0.000 0.208 105 L C 2.324 179.360 176.870 0.276 0.000 1.077 105 L CA 1.172 56.123 54.840 0.185 0.000 0.747 105 L CB -0.801 41.338 42.059 0.132 0.000 0.896 105 L HN 0.317 nan 8.230 nan 0.000 0.432 106 N N -0.210 118.617 118.700 0.211 0.000 2.120 106 N HA -0.176 4.564 4.740 0.000 0.000 0.188 106 N C 1.806 177.470 175.510 0.257 0.000 1.024 106 N CA 1.058 54.282 53.050 0.289 0.000 0.852 106 N CB -0.120 38.492 38.487 0.208 0.000 1.003 106 N HN 0.311 nan 8.380 nan 0.000 0.424 107 E N 1.312 121.603 120.200 0.151 0.000 2.031 107 E HA -0.161 4.190 4.350 0.000 0.000 0.193 107 E C 1.953 178.609 176.600 0.094 0.000 0.994 107 E CA 0.924 57.386 56.400 0.102 0.000 0.800 107 E CB -0.233 29.509 29.700 0.071 0.000 0.752 107 E HN 0.514 nan 8.360 nan 0.000 0.447 108 Q N -0.588 119.255 119.800 0.072 0.000 2.061 108 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 108 Q C 2.136 178.069 176.000 -0.111 0.000 0.984 108 Q CA 1.510 57.282 55.803 -0.052 0.000 0.846 108 Q CB -0.251 28.401 28.738 -0.143 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N -0.058 119.930 119.950 0.062 0.000 2.367 109 F HA -0.044 4.484 4.527 0.000 0.000 0.298 109 F C 2.368 178.261 175.800 0.155 0.000 1.094 109 F CA 0.560 58.606 58.000 0.076 0.000 1.409 109 F CB 0.125 39.098 39.000 -0.045 0.000 1.064 109 F HN -0.081 nan 8.300 nan 0.000 0.528 110 R N 0.330 121.025 120.500 0.325 0.000 2.115 110 R HA 0.004 4.345 4.340 0.000 0.000 0.226 110 R C 2.156 178.518 176.300 0.102 0.000 1.100 110 R CA 0.794 57.004 56.100 0.183 0.000 0.980 110 R CB -1.027 29.307 30.300 0.057 0.000 0.875 110 R HN 0.341 nan 8.270 nan 0.000 0.445 111 L N 0.682 121.948 121.223 0.073 0.000 2.362 111 L HA -0.132 4.208 4.340 0.000 0.000 0.219 111 L C 1.748 178.638 176.870 0.032 0.000 1.134 111 L CA 1.137 55.999 54.840 0.036 0.000 0.807 111 L CB -0.154 41.913 42.059 0.015 0.000 0.927 111 L HN 0.169 nan 8.230 nan 0.000 0.447 112 Q N -0.779 119.050 119.800 0.047 0.000 2.319 112 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 112 Q C 0.064 176.118 176.000 0.090 0.000 0.896 112 Q CA -0.208 55.624 55.803 0.048 0.000 0.942 112 Q CB 0.312 29.064 28.738 0.023 0.000 1.083 112 Q HN 0.321 nan 8.270 nan 0.000 0.510 113 N N 1.494 120.259 118.700 0.108 0.000 2.714 113 N HA -0.136 4.604 4.740 0.000 0.000 0.252 113 N C -1.309 174.291 175.510 0.150 0.000 1.014 113 N CA 0.761 53.878 53.050 0.112 0.000 0.735 113 N CB -1.001 37.529 38.487 0.071 0.000 0.924 113 N HN 0.069 nan 8.380 nan 0.000 0.540 114 T N 1.201 115.891 114.554 0.227 0.000 2.902 114 T HA 0.165 4.515 4.350 0.000 0.000 0.301 114 T C 0.406 175.233 174.700 0.212 0.000 1.012 114 T CA 0.387 62.649 62.100 0.270 0.000 1.151 114 T CB 0.645 69.755 68.868 0.403 0.000 0.946 114 T HN 0.233 nan 8.240 nan 0.000 0.542 115 T N 4.169 118.841 114.554 0.197 0.000 2.792 115 T HA 0.544 4.894 4.350 0.000 0.000 0.280 115 T C -0.148 174.666 174.700 0.191 0.000 0.990 115 T CA -0.523 61.675 62.100 0.163 0.000 0.960 115 T CB 0.486 69.446 68.868 0.155 0.000 0.939 115 T HN 0.306 nan 8.240 nan 0.000 0.439 116 I N 2.585 123.239 120.570 0.140 0.000 2.354 116 I HA 0.541 4.712 4.170 0.000 0.000 0.292 116 I C 0.859 177.092 176.117 0.194 0.000 0.989 116 I CA -0.321 61.073 61.300 0.157 0.000 1.188 116 I CB 1.596 39.608 38.000 0.021 0.000 1.342 116 I HN 0.692 nan 8.210 nan 0.000 0.457 117 G N 5.786 114.717 108.800 0.219 0.000 2.348 117 G HA2 0.603 4.563 3.960 0.000 0.000 0.312 117 G HA3 0.603 4.563 3.960 0.000 0.000 0.312 117 G C -1.358 173.667 174.900 0.208 0.000 1.126 117 G CA -0.376 44.890 45.100 0.277 0.000 0.865 117 G HN 0.453 nan 8.290 nan 0.000 0.474 118 L N 2.783 124.137 121.223 0.219 0.000 2.342 118 L HA 0.630 4.970 4.340 0.000 0.000 0.276 118 L C 0.469 177.491 176.870 0.254 0.000 0.997 118 L CA -0.531 54.381 54.840 0.121 0.000 0.838 118 L CB 1.736 43.736 42.059 -0.097 0.000 1.224 118 L HN 0.604 nan 8.230 nan 0.000 0.416 119 T N 2.819 117.475 114.554 0.170 0.000 2.824 119 T HA 0.817 5.167 4.350 0.000 0.000 0.280 119 T C -0.321 174.492 174.700 0.189 0.000 0.995 119 T CA -0.391 61.866 62.100 0.261 0.000 1.009 119 T CB 1.462 70.462 68.868 0.220 0.000 0.955 119 T HN 0.800 nan 8.240 nan 0.000 0.452 120 V N -0.045 119.993 119.914 0.207 0.000 2.971 120 V HA 0.834 4.954 4.120 0.000 0.000 0.309 120 V C -1.566 174.611 176.094 0.138 0.000 1.130 120 V CA -1.397 60.960 62.300 0.095 0.000 0.964 120 V CB 1.579 33.260 31.823 -0.236 0.000 1.029 120 V HN 0.815 nan 8.190 nan 0.000 0.427 121 F N 2.005 121.946 119.950 -0.015 0.000 2.458 121 F HA 0.889 5.416 4.527 0.001 0.000 0.336 121 F C 0.552 176.335 175.800 -0.028 0.000 1.114 121 F CA -0.323 57.689 58.000 0.022 0.000 0.987 121 F CB 2.246 41.210 39.000 -0.060 0.000 1.130 121 F HN 0.942 nan 8.300 nan 0.000 0.458 122 A N 4.902 127.804 122.820 0.136 0.000 2.702 122 A HA 0.726 5.046 4.320 0.000 0.000 0.305 122 A C -1.210 176.466 177.584 0.153 0.000 1.213 122 A CA -0.304 51.819 52.037 0.144 0.000 0.745 122 A CB -0.233 18.835 19.000 0.113 0.000 1.161 122 A HN 0.513 nan 8.150 nan 0.000 0.445 123 I N 1.593 122.258 120.570 0.158 0.000 2.648 123 I HA 0.507 4.677 4.170 0.000 0.000 0.304 123 I C 0.755 176.995 176.117 0.206 0.000 1.009 123 I CA 0.058 61.445 61.300 0.146 0.000 1.114 123 I CB 1.511 39.576 38.000 0.108 0.000 1.293 123 I HN 0.882 nan 8.210 nan 0.000 0.449 124 K N 2.836 123.330 120.400 0.157 0.000 1.844 124 K HA -0.267 4.053 4.320 0.000 0.000 0.160 124 K C 1.078 177.780 176.600 0.171 0.000 1.448 124 K CA 1.689 58.068 56.287 0.155 0.000 0.446 124 K CB -0.877 31.727 32.500 0.172 0.000 0.635 124 K HN 0.692 nan 8.250 nan 0.000 0.848 125 K N 1.264 121.769 120.400 0.175 0.000 2.360 125 K HA -0.139 4.181 4.320 0.000 0.000 0.201 125 K C 1.850 178.502 176.600 0.087 0.000 1.046 125 K CA 1.987 58.321 56.287 0.078 0.000 0.945 125 K CB -0.319 32.184 32.500 0.006 0.000 0.750 125 K HN 0.503 nan 8.250 nan 0.000 0.464 126 Y N 2.122 122.532 120.300 0.183 0.000 2.571 126 Y HA -0.103 4.447 4.550 0.000 0.000 0.294 126 Y C 2.347 178.401 175.900 0.256 0.000 1.141 126 Y CA 0.701 58.998 58.100 0.328 0.000 1.308 126 Y CB -0.442 38.138 38.460 0.200 0.000 1.002 126 Y HN 0.003 nan 8.280 nan 0.000 0.551 127 V N -2.758 117.296 119.914 0.233 0.000 2.759 127 V HA -0.165 3.955 4.120 0.000 0.000 0.256 127 V C 2.189 178.321 176.094 0.063 0.000 1.080 127 V CA 1.406 63.785 62.300 0.133 0.000 1.101 127 V CB -1.276 30.594 31.823 0.078 0.000 0.698 127 V HN 0.277 nan 8.190 nan 0.000 0.477 128 A N -0.204 122.596 122.820 -0.033 0.000 2.121 128 A HA 0.092 4.412 4.320 0.000 0.000 0.218 128 A C 1.803 179.237 177.584 -0.250 0.000 1.154 128 A CA 1.454 53.372 52.037 -0.199 0.000 0.679 128 A CB -0.815 17.964 19.000 -0.368 0.000 0.795 128 A HN 0.606 nan 8.150 nan 0.000 0.458 129 F N -0.633 119.323 119.950 0.010 0.000 2.743 129 F HA 0.166 4.693 4.527 0.000 0.000 0.297 129 F C 1.765 177.618 175.800 0.089 0.000 1.131 129 F CA 0.148 58.170 58.000 0.038 0.000 1.426 129 F CB -0.195 38.826 39.000 0.035 0.000 1.116 129 F HN 0.090 nan 8.300 nan 0.000 0.583 130 L N 0.294 121.644 121.223 0.212 0.000 2.042 130 L HA -0.270 4.070 4.340 0.000 0.000 0.210 130 L C 2.626 179.605 176.870 0.181 0.000 1.076 130 L CA 1.566 56.511 54.840 0.176 0.000 0.749 130 L CB -0.582 41.529 42.059 0.087 0.000 0.893 130 L HN 0.104 nan 8.230 nan 0.000 0.432 131 K N 0.326 120.790 120.400 0.107 0.000 2.009 131 K HA -0.263 4.057 4.320 0.000 0.000 0.210 131 K C 2.174 178.839 176.600 0.109 0.000 1.049 131 K CA 1.833 58.165 56.287 0.075 0.000 0.929 131 K CB -0.218 32.302 32.500 0.033 0.000 0.714 131 K HN 0.080 nan 8.250 nan 0.000 0.440 132 L N 0.695 122.002 121.223 0.141 0.000 2.093 132 L HA -0.082 4.258 4.340 0.000 0.000 0.208 132 L C 2.067 179.068 176.870 0.219 0.000 1.085 132 L CA 1.461 56.395 54.840 0.157 0.000 0.755 132 L CB -0.632 41.522 42.059 0.157 0.000 0.904 132 L HN 0.274 nan 8.230 nan 0.000 0.435 133 F N -0.319 119.720 119.950 0.149 0.000 2.069 133 F HA -0.248 4.279 4.527 0.000 0.000 0.298 133 F C 2.042 177.954 175.800 0.187 0.000 1.113 133 F CA 2.039 60.160 58.000 0.202 0.000 1.214 133 F CB -0.284 38.821 39.000 0.175 0.000 0.978 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N -0.041 121.300 121.223 0.198 0.000 2.056 134 L HA -0.172 4.168 4.340 0.000 0.000 0.207 134 L C 2.403 179.222 176.870 -0.085 0.000 1.078 134 L CA 1.553 56.352 54.840 -0.069 0.000 0.749 134 L CB -0.823 41.165 42.059 -0.120 0.000 0.901 134 L HN 0.181 nan 8.230 nan 0.000 0.433 135 E N -0.182 120.017 120.200 -0.002 0.000 2.077 135 E HA -0.219 4.132 4.350 0.000 0.000 0.193 135 E C 2.165 178.778 176.600 0.021 0.000 0.989 135 E CA 1.990 58.394 56.400 0.007 0.000 0.800 135 E CB -0.115 29.605 29.700 0.033 0.000 0.746 135 E HN 0.598 nan 8.360 nan 0.000 0.452 136 T N -1.154 113.448 114.554 0.080 0.000 2.904 136 T HA 0.068 4.418 4.350 0.000 0.000 0.267 136 T C 2.050 176.805 174.700 0.092 0.000 1.059 136 T CA 0.779 62.986 62.100 0.178 0.000 1.137 136 T CB -0.056 69.002 68.868 0.317 0.000 0.879 136 T HN 0.139 nan 8.240 nan 0.000 0.467 137 A N 1.921 124.678 122.820 -0.105 0.000 1.933 137 A HA -0.071 4.249 4.320 0.000 0.000 0.218 137 A C 2.431 179.911 177.584 -0.175 0.000 1.175 137 A CA 1.275 53.016 52.037 -0.493 0.000 0.628 137 A CB -0.535 18.200 19.000 -0.442 0.000 0.814 137 A HN 0.411 nan 8.150 nan 0.000 0.444 138 E N 0.153 120.325 120.200 -0.047 0.000 2.204 138 E HA -0.149 4.202 4.350 0.000 0.000 0.195 138 E C 1.773 178.322 176.600 -0.085 0.000 0.990 138 E CA 1.193 57.589 56.400 -0.006 0.000 0.821 138 E CB -0.165 29.536 29.700 0.001 0.000 0.750 138 E HN 0.680 nan 8.360 nan 0.000 0.477 139 K N -0.949 119.357 120.400 -0.157 0.000 2.262 139 K HA 0.010 4.330 4.320 0.000 0.000 0.200 139 K C 1.230 177.530 176.600 -0.501 0.000 1.049 139 K CA 0.662 56.748 56.287 -0.336 0.000 0.979 139 K CB 0.184 32.416 32.500 -0.447 0.000 0.773 139 K HN 0.205 nan 8.250 nan 0.000 0.474 140 H N -2.389 116.630 119.070 -0.086 0.000 3.457 140 H HA 0.143 4.700 4.556 0.000 0.000 0.255 140 H C -0.742 174.436 175.328 -0.251 0.000 1.082 140 H CA -0.506 55.481 56.048 -0.102 0.000 1.189 140 H CB 0.602 30.379 29.762 0.026 0.000 1.511 140 H HN -0.065 nan 8.280 nan 0.000 0.527 141 F N 2.954 122.614 119.950 -0.483 0.000 2.371 141 F HA 0.222 4.749 4.527 0.000 0.000 0.363 141 F C 0.203 175.794 175.800 -0.348 0.000 1.122 141 F CA -0.947 56.709 58.000 -0.575 0.000 1.129 141 F CB 0.460 38.895 39.000 -0.942 0.000 1.173 141 F HN 0.055 nan 8.300 nan 0.000 0.489 142 M N 4.832 123.927 119.600 -0.841 0.000 2.393 142 M HA -0.188 4.292 4.480 0.000 0.000 0.201 142 M C -0.482 175.701 176.300 -0.196 0.000 0.403 142 M CA 0.333 55.265 55.300 -0.613 0.000 0.471 142 M CB -2.891 29.184 32.600 -0.875 0.000 1.669 142 M HN 0.168 nan 8.290 nan 0.000 0.864 143 V N 0.476 120.309 119.914 -0.135 0.000 2.540 143 V HA 0.354 4.474 4.120 0.000 0.000 0.297 143 V C 1.700 177.776 176.094 -0.030 0.000 1.024 143 V CA 1.579 63.843 62.300 -0.060 0.000 1.105 143 V CB 0.669 32.465 31.823 -0.046 0.000 0.938 143 V HN 0.947 nan 8.190 nan 0.000 0.482 144 G N 3.760 112.511 108.800 -0.083 0.000 2.238 144 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 144 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 144 G C -0.047 174.646 174.900 -0.345 0.000 0.996 144 G CA 0.117 45.100 45.100 -0.195 0.000 0.632 144 G HN 0.787 nan 8.290 nan 0.000 0.503 145 H N 0.071 119.088 119.070 -0.088 0.000 2.615 145 H HA 0.750 5.306 4.556 0.000 0.000 0.346 145 H C 0.616 175.899 175.328 -0.075 0.000 1.200 145 H CA -0.737 55.265 56.048 -0.077 0.000 1.264 145 H CB 0.659 30.347 29.762 -0.123 0.000 1.699 145 H HN 0.193 nan 8.280 nan 0.000 0.567 146 R N 0.928 121.482 120.500 0.090 0.000 2.347 146 R HA 0.352 4.692 4.340 0.000 0.000 0.304 146 R C -1.006 175.305 176.300 0.019 0.000 1.072 146 R CA -0.265 55.857 56.100 0.037 0.000 0.980 146 R CB 0.481 30.816 30.300 0.058 0.000 0.986 146 R HN 0.185 nan 8.270 nan 0.000 0.448 147 V N 3.010 122.900 119.914 -0.039 0.000 2.638 147 V HA 0.213 4.333 4.120 0.000 0.000 0.306 147 V C -0.761 175.257 176.094 -0.128 0.000 1.052 147 V CA -0.778 61.464 62.300 -0.097 0.000 0.885 147 V CB 1.836 33.525 31.823 -0.223 0.000 0.999 147 V HN 0.788 nan 8.190 nan 0.000 0.424 148 H N 3.775 122.733 119.070 -0.186 0.000 2.708 148 H HA 0.539 5.095 4.556 0.000 0.000 0.320 148 H C -1.403 173.743 175.328 -0.303 0.000 0.991 148 H CA -0.589 55.316 56.048 -0.237 0.000 1.243 148 H CB 0.866 30.536 29.762 -0.154 0.000 1.446 148 H HN 0.628 nan 8.280 nan 0.000 0.502 149 Y N 3.843 124.181 120.300 0.063 0.000 2.304 149 Y HA 0.149 4.699 4.550 0.000 0.000 0.328 149 Y C -0.654 175.148 175.900 -0.163 0.000 1.123 149 Y CA -0.315 57.801 58.100 0.027 0.000 1.218 149 Y CB 0.666 39.158 38.460 0.053 0.000 1.207 149 Y HN 0.562 nan 8.280 nan 0.000 0.495 150 Y N 1.483 121.920 120.300 0.229 0.000 2.338 150 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 150 Y C -0.774 175.084 175.900 -0.070 0.000 0.965 150 Y CA -1.090 57.018 58.100 0.014 0.000 1.208 150 Y CB 1.305 39.819 38.460 0.091 0.000 1.132 150 Y HN 0.240 nan 8.280 nan 0.000 0.469 151 V N 5.312 125.170 119.914 -0.093 0.000 2.311 151 V HA 0.295 4.415 4.120 0.000 0.000 0.275 151 V C -0.611 175.296 176.094 -0.312 0.000 1.022 151 V CA -0.839 61.391 62.300 -0.117 0.000 0.830 151 V CB 0.049 31.832 31.823 -0.065 0.000 1.012 151 V HN 0.474 nan 8.190 nan 0.000 0.452 152 F N 3.326 123.083 119.950 -0.321 0.000 2.404 152 F HA 0.627 5.154 4.527 0.000 0.000 0.358 152 F C 0.655 176.298 175.800 -0.263 0.000 1.120 152 F CA 0.088 57.830 58.000 -0.429 0.000 1.144 152 F CB 1.662 40.026 39.000 -1.061 0.000 1.133 152 F HN 0.451 nan 8.300 nan 0.000 0.495 153 T N 1.218 115.769 114.554 -0.006 0.000 2.843 153 T HA 0.222 4.572 4.350 0.000 0.000 0.302 153 T C -0.056 174.670 174.700 0.044 0.000 1.232 153 T CA -0.735 61.386 62.100 0.034 0.000 1.009 153 T CB 1.279 70.156 68.868 0.016 0.000 1.254 153 T HN 0.638 nan 8.240 nan 0.000 0.504 154 D N 1.323 121.759 120.400 0.060 0.000 2.349 154 D HA 0.085 4.725 4.640 0.000 0.000 0.214 154 D C 0.225 176.548 176.300 0.038 0.000 1.063 154 D CA 0.110 54.141 54.000 0.053 0.000 0.847 154 D CB 0.365 41.203 40.800 0.064 0.000 0.933 154 D HN 0.557 nan 8.370 nan 0.000 0.513 155 Q N 0.361 120.181 119.800 0.033 0.000 3.230 155 Q HA 0.248 4.588 4.340 0.000 0.000 0.303 155 Q C -2.188 173.818 176.000 0.009 0.000 0.884 155 Q CA -1.538 54.279 55.803 0.023 0.000 0.859 155 Q CB 2.032 30.788 28.738 0.031 0.000 1.432 155 Q HN -0.042 nan 8.270 nan 0.000 0.403 156 P HA -0.260 nan 4.420 nan 0.000 0.216 156 P C 1.030 178.323 177.300 -0.012 0.000 1.154 156 P CA 1.548 64.640 63.100 -0.014 0.000 0.865 156 P CB 0.309 31.999 31.700 -0.018 0.000 0.789 157 A N -0.681 122.135 122.820 -0.006 0.000 2.172 157 A HA 0.081 4.401 4.320 0.000 0.000 0.216 157 A C 2.108 179.689 177.584 -0.005 0.000 1.154 157 A CA 1.467 53.500 52.037 -0.007 0.000 0.701 157 A CB -1.212 17.785 19.000 -0.004 0.000 0.789 157 A HN 0.214 nan 8.150 nan 0.000 0.465 158 A N -0.612 122.207 122.820 -0.001 0.000 2.218 158 A HA 0.404 4.724 4.320 0.000 0.000 0.209 158 A C 0.769 178.353 177.584 -0.000 0.000 1.168 158 A CA 0.080 52.118 52.037 0.001 0.000 0.804 158 A CB -0.284 18.721 19.000 0.009 0.000 0.834 158 A HN 0.212 nan 8.150 nan 0.000 0.482 159 V N 3.602 123.513 119.914 -0.005 0.000 2.529 159 V HA 0.133 4.253 4.120 0.000 0.000 0.292 159 V C -1.673 174.414 176.094 -0.012 0.000 1.028 159 V CA -1.209 61.086 62.300 -0.008 0.000 1.074 159 V CB 0.311 32.122 31.823 -0.020 0.000 0.958 159 V HN 0.436 nan 8.190 nan 0.000 0.481 160 P HA 0.156 nan 4.420 nan 0.000 0.271 160 P C -0.596 176.692 177.300 -0.021 0.000 1.218 160 P CA -0.700 62.393 63.100 -0.012 0.000 0.780 160 P CB 0.703 32.400 31.700 -0.004 0.000 0.901 161 R N 2.705 123.193 120.500 -0.020 0.000 2.419 161 R HA 0.302 4.642 4.340 0.000 0.000 0.305 161 R C -1.065 175.220 176.300 -0.025 0.000 1.242 161 R CA -0.351 55.735 56.100 -0.023 0.000 1.105 161 R CB -1.185 29.104 30.300 -0.019 0.000 1.116 161 R HN 0.194 nan 8.270 nan 0.000 0.523 162 V N 4.269 124.161 119.914 -0.037 0.000 2.481 162 V HA 0.305 4.425 4.120 0.000 0.000 0.286 162 V C 0.195 176.268 176.094 -0.035 0.000 1.042 162 V CA -0.596 61.680 62.300 -0.039 0.000 0.928 162 V CB 1.829 33.612 31.823 -0.066 0.000 0.986 162 V HN 0.754 nan 8.190 nan 0.000 0.462 163 T N 6.981 121.521 114.554 -0.023 0.000 2.779 163 T HA 0.449 4.799 4.350 0.000 0.000 0.296 163 T C -0.127 174.568 174.700 -0.008 0.000 0.938 163 T CA -0.002 62.089 62.100 -0.015 0.000 1.119 163 T CB -0.008 68.853 68.868 -0.011 0.000 0.891 163 T HN 0.336 nan 8.240 nan 0.000 0.526 164 L N 2.419 123.645 121.223 0.004 0.000 2.331 164 L HA 0.635 4.975 4.340 0.000 0.000 0.275 164 L C 1.244 178.126 176.870 0.021 0.000 1.022 164 L CA -1.192 53.668 54.840 0.033 0.000 0.812 164 L CB 1.142 43.240 42.059 0.066 0.000 1.257 164 L HN 0.700 nan 8.230 nan 0.000 0.435 165 G N 0.133 108.948 108.800 0.026 0.000 2.634 165 G HA2 0.202 4.162 3.960 0.000 0.000 0.255 165 G HA3 0.202 4.162 3.960 0.000 0.000 0.255 165 G C -0.058 174.841 174.900 -0.001 0.000 1.205 165 G CA -0.241 44.861 45.100 0.005 0.000 0.884 165 G HN 0.523 nan 8.290 nan 0.000 0.549 166 T N -1.198 113.349 114.554 -0.012 0.000 2.932 166 T HA 0.394 4.744 4.350 0.000 0.000 0.312 166 T C 1.606 176.292 174.700 -0.023 0.000 1.071 166 T CA 1.696 63.785 62.100 -0.018 0.000 1.128 166 T CB 0.026 68.882 68.868 -0.020 0.000 0.984 166 T HN 2.048 nan 8.240 nan 0.000 0.549 167 G N 3.719 112.503 108.800 -0.027 0.000 2.148 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 167 G C 0.062 174.939 174.900 -0.039 0.000 0.981 167 G CA 0.379 45.461 45.100 -0.031 0.000 0.670 167 G HN 0.861 nan 8.290 nan 0.000 0.528 168 R N 0.047 120.527 120.500 -0.034 0.000 2.621 168 R HA 0.630 4.970 4.340 0.000 0.000 0.292 168 R C 0.063 176.343 176.300 -0.033 0.000 0.969 168 R CA -0.659 55.420 56.100 -0.034 0.000 0.887 168 R CB 1.517 31.834 30.300 0.028 0.000 1.180 168 R HN 0.575 nan 8.270 nan 0.000 0.450 169 Q N 2.527 122.270 119.800 -0.094 0.000 2.495 169 Q HA 0.660 5.000 4.340 0.000 0.000 0.287 169 Q C -1.521 174.465 176.000 -0.025 0.000 1.078 169 Q CA -1.098 54.622 55.803 -0.138 0.000 0.793 169 Q CB 2.518 31.036 28.738 -0.367 0.000 1.459 169 Q HN 0.515 nan 8.270 nan 0.000 0.422 170 L N 0.802 122.021 121.223 -0.006 0.000 2.410 170 L HA 0.658 4.998 4.340 0.000 0.000 0.270 170 L C -1.507 175.363 176.870 -0.001 0.000 0.983 170 L CA -0.348 54.539 54.840 0.079 0.000 0.822 170 L CB 2.540 44.634 42.059 0.059 0.000 1.285 170 L HN 0.820 nan 8.230 nan 0.000 0.409 171 S N 3.170 118.871 115.700 0.003 0.000 2.473 171 S HA 0.585 5.055 4.470 0.000 0.000 0.307 171 S C -0.763 173.784 174.600 -0.089 0.000 1.094 171 S CA -0.518 57.669 58.200 -0.023 0.000 1.070 171 S CB 1.927 65.143 63.200 0.026 0.000 1.019 171 S HN 0.371 nan 8.310 nan 0.000 0.480 172 V N 4.899 124.757 119.914 -0.094 0.000 2.370 172 V HA 0.416 4.537 4.120 0.000 0.000 0.279 172 V C -0.758 175.229 176.094 -0.179 0.000 1.029 172 V CA -0.637 61.583 62.300 -0.133 0.000 0.870 172 V CB 0.985 32.759 31.823 -0.082 0.000 0.984 172 V HN 0.630 nan 8.190 nan 0.000 0.451 173 L N 4.507 125.544 121.223 -0.311 0.000 2.319 173 L HA 0.522 4.862 4.340 0.000 0.000 0.281 173 L C 0.155 176.920 176.870 -0.174 0.000 1.005 173 L CA -0.218 54.434 54.840 -0.314 0.000 0.828 173 L CB 1.384 43.050 42.059 -0.655 0.000 1.227 173 L HN 0.741 nan 8.230 nan 0.000 0.415 174 E N 2.715 122.872 120.200 -0.073 0.000 2.338 174 E HA 0.459 4.809 4.350 0.000 0.000 0.272 174 E C -0.578 176.045 176.600 0.039 0.000 1.029 174 E CA -0.396 55.996 56.400 -0.013 0.000 0.872 174 E CB 1.461 31.156 29.700 -0.008 0.000 1.015 174 E HN 0.464 nan 8.360 nan 0.000 0.417 197 E N -0.026 120.083 120.200 -0.152 0.000 2.418 197 E HA 0.008 4.359 4.350 0.000 0.000 0.197 197 E C 1.775 178.334 176.600 -0.069 0.000 1.026 197 E CA 0.851 57.182 56.400 -0.116 0.000 0.862 197 E CB -0.092 29.616 29.700 0.013 0.000 0.799 197 E HN 0.579 nan 8.360 nan 0.000 0.518 198 R N -0.137 120.319 120.500 -0.074 0.000 2.148 198 R HA 0.006 4.346 4.340 0.000 0.000 0.227 198 R C 2.067 178.340 176.300 -0.044 0.000 1.103 198 R CA 0.894 56.973 56.100 -0.036 0.000 0.983 198 R CB -0.352 29.929 30.300 -0.032 0.000 0.874 198 R HN 0.094 nan 8.270 nan 0.000 0.451 199 R N 0.130 120.552 120.500 -0.130 0.000 2.073 199 R HA -0.111 4.229 4.340 0.000 0.000 0.234 199 R C 1.682 177.950 176.300 -0.053 0.000 1.134 199 R CA 1.564 57.584 56.100 -0.135 0.000 0.952 199 R CB -0.375 29.765 30.300 -0.266 0.000 0.850 199 R HN 0.260 nan 8.270 nan 0.000 0.433 200 F N 1.036 120.930 119.950 -0.092 0.000 2.126 200 F HA -0.233 4.294 4.527 0.000 0.000 0.299 200 F C 2.301 178.072 175.800 -0.048 0.000 1.096 200 F CA 0.739 58.666 58.000 -0.122 0.000 1.255 200 F CB -0.167 38.731 39.000 -0.170 0.000 0.997 200 F HN 0.044 nan 8.300 nan 0.000 0.479 201 L N -0.241 121.075 121.223 0.155 0.000 2.187 201 L HA -0.226 4.115 4.340 0.000 0.000 0.213 201 L C 2.368 179.278 176.870 0.067 0.000 1.100 201 L CA 1.595 56.483 54.840 0.080 0.000 0.765 201 L CB -0.611 41.476 42.059 0.047 0.000 0.904 201 L HN 0.204 nan 8.230 nan 0.000 0.437 202 S N -2.240 113.506 115.700 0.075 0.000 2.517 202 S HA 0.050 4.520 4.470 0.000 0.000 0.214 202 S C 1.425 176.088 174.600 0.106 0.000 0.991 202 S CA -0.171 58.071 58.200 0.071 0.000 0.906 202 S CB 0.170 63.401 63.200 0.051 0.000 0.789 202 S HN 0.466 nan 8.310 nan 0.000 0.513 203 E N 0.882 121.175 120.200 0.156 0.000 2.372 203 E HA 0.225 4.576 4.350 0.000 0.000 0.201 203 E C 0.401 177.145 176.600 0.240 0.000 0.938 203 E CA 0.351 56.885 56.400 0.223 0.000 0.944 203 E CB 1.222 31.112 29.700 0.316 0.000 0.937 203 E HN 0.537 nan 8.360 nan 0.000 0.495 204 V N -1.834 118.201 119.914 0.203 0.000 3.130 204 V HA 0.350 4.470 4.120 0.000 0.000 0.310 204 V C -0.345 175.793 176.094 0.074 0.000 1.158 204 V CA -0.850 61.552 62.300 0.171 0.000 1.029 204 V CB 2.292 34.239 31.823 0.207 0.000 1.057 204 V HN -0.199 nan 8.190 nan 0.000 0.436 205 D N -0.269 120.163 120.400 0.053 0.000 2.324 205 D HA 0.186 4.826 4.640 0.000 0.000 0.212 205 D C -0.433 175.650 176.300 -0.362 0.000 0.984 205 D CA 1.573 55.495 54.000 -0.131 0.000 0.885 205 D CB 0.457 41.213 40.800 -0.072 0.000 0.996 205 D HN 0.646 nan 8.370 nan 0.000 0.505 206 Y N -0.223 120.110 120.300 0.055 0.000 2.545 206 Y HA 0.500 5.050 4.550 0.001 0.000 0.348 206 Y C -0.254 175.644 175.900 -0.003 0.000 1.002 206 Y CA -0.836 57.287 58.100 0.039 0.000 1.039 206 Y CB 2.202 40.700 38.460 0.063 0.000 1.271 206 Y HN -0.334 nan 8.280 nan 0.000 0.467 207 L N 2.856 124.144 121.223 0.109 0.000 2.362 207 L HA 0.709 5.049 4.340 0.000 0.000 0.275 207 L C -1.287 175.585 176.870 0.003 0.000 0.998 207 L CA -1.035 53.768 54.840 -0.062 0.000 0.820 207 L CB 1.820 43.703 42.059 -0.294 0.000 1.270 207 L HN 0.353 nan 8.230 nan 0.000 0.415 208 V N 2.144 122.075 119.914 0.028 0.000 2.409 208 V HA 0.331 4.451 4.120 0.000 0.000 0.291 208 V C -0.534 175.474 176.094 -0.143 0.000 1.020 208 V CA -0.576 61.768 62.300 0.073 0.000 0.848 208 V CB 1.659 33.669 31.823 0.312 0.000 0.990 208 V HN 0.809 nan 8.190 nan 0.000 0.430 209 C N 5.894 124.954 119.300 -0.401 0.000 2.281 209 C HA 0.822 5.282 4.460 0.000 0.000 0.323 209 C C 0.272 175.005 174.990 -0.427 0.000 1.270 209 C CA -0.772 57.928 59.018 -0.530 0.000 1.559 209 C CB 0.220 27.314 27.740 -1.078 0.000 2.239 209 C HN 0.792 nan 8.230 nan 0.000 0.488 210 V N 0.003 119.797 119.914 -0.200 0.000 3.160 210 V HA 0.700 4.820 4.120 0.000 0.000 0.310 210 V C -1.003 175.084 176.094 -0.012 0.000 1.181 210 V CA -0.576 61.673 62.300 -0.086 0.000 1.047 210 V CB 1.773 33.525 31.823 -0.118 0.000 1.068 210 V HN 0.581 nan 8.190 nan 0.000 0.441 211 D N 0.494 120.917 120.400 0.038 0.000 2.313 211 D HA 0.375 5.016 4.640 0.000 0.000 0.247 211 D C 0.644 176.871 176.300 -0.122 0.000 1.094 211 D CA 0.002 53.972 54.000 -0.050 0.000 0.925 211 D CB 2.158 42.920 40.800 -0.064 0.000 1.188 211 D HN 0.473 nan 8.370 nan 0.000 0.430 212 V N 1.295 121.073 119.914 -0.227 0.000 2.788 212 V HA -0.112 4.009 4.120 0.000 0.000 0.251 212 V C 0.333 176.307 176.094 -0.200 0.000 1.068 212 V CA 0.827 62.900 62.300 -0.379 0.000 1.090 212 V CB -0.202 31.465 31.823 -0.259 0.000 0.710 212 V HN 0.509 nan 8.190 nan 0.000 0.467 213 D N 1.113 121.291 120.400 -0.369 0.000 2.885 213 D HA 0.152 4.792 4.640 0.000 0.000 0.234 213 D C 0.079 176.149 176.300 -0.383 0.000 1.129 213 D CA 0.219 53.735 54.000 -0.807 0.000 0.991 213 D CB -0.119 39.889 40.800 -1.320 0.000 1.137 213 D HN 0.282 nan 8.370 nan 0.000 0.459 214 M N 0.445 119.955 119.600 -0.150 0.000 2.755 214 M HA 0.426 4.907 4.480 0.000 0.000 0.273 214 M C -0.628 175.636 176.300 -0.058 0.000 1.278 214 M CA -0.592 54.532 55.300 -0.293 0.000 0.819 214 M CB 2.463 34.587 32.600 -0.793 0.000 1.694 214 M HN 0.231 nan 8.290 nan 0.000 0.460 215 E N 0.333 120.386 120.200 -0.245 0.000 2.366 215 E HA 0.635 4.985 4.350 0.000 0.000 0.278 215 E C -1.910 174.651 176.600 -0.064 0.000 0.923 215 E CA -0.650 55.733 56.400 -0.027 0.000 0.761 215 E CB 1.826 31.556 29.700 0.050 0.000 1.231 215 E HN 0.332 nan 8.360 nan 0.000 0.443 216 F N 1.457 121.505 119.950 0.163 0.000 2.410 216 F HA 0.415 4.942 4.527 0.001 0.000 0.348 216 F C 1.504 177.273 175.800 -0.050 0.000 1.106 216 F CA -0.403 57.689 58.000 0.153 0.000 1.163 216 F CB 1.282 40.371 39.000 0.148 0.000 1.129 216 F HN 0.479 nan 8.300 nan 0.000 0.516 217 R N 0.199 120.632 120.500 -0.111 0.000 2.419 217 R HA 0.174 4.515 4.340 0.000 0.000 0.235 217 R C -0.510 175.422 176.300 -0.613 0.000 0.899 217 R CA 0.025 55.958 56.100 -0.277 0.000 1.048 217 R CB 0.562 30.775 30.300 -0.146 0.000 1.182 217 R HN 0.567 nan 8.270 nan 0.000 0.544 218 D N -1.196 118.805 120.400 -0.665 0.000 2.692 218 D HA 0.021 4.662 4.640 0.000 0.000 0.303 218 D C -1.441 174.820 176.300 -0.064 0.000 1.278 218 D CA -0.798 52.977 54.000 -0.375 0.000 0.852 218 D CB 0.994 41.730 40.800 -0.107 0.000 1.375 218 D HN -0.024 nan 8.370 nan 0.000 0.453 219 H N -0.118 119.005 119.070 0.088 0.000 3.167 219 H HA 0.304 4.860 4.556 0.000 0.000 0.306 219 H C -0.799 174.596 175.328 0.113 0.000 0.965 219 H CA 0.858 56.991 56.048 0.143 0.000 1.408 219 H CB 0.242 30.085 29.762 0.135 0.000 1.406 219 H HN -0.073 nan 8.280 nan 0.000 0.576 220 V N 6.275 125.971 119.914 -0.363 0.000 2.445 220 V HA 0.469 4.589 4.120 0.000 0.000 0.283 220 V C 0.644 176.386 176.094 -0.586 0.000 1.014 220 V CA 0.176 62.403 62.300 -0.122 0.000 0.852 220 V CB 1.212 33.247 31.823 0.353 0.000 1.021 220 V HN 1.038 nan 8.190 nan 0.000 0.435 221 G N 2.064 110.467 108.800 -0.662 0.000 3.262 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.229 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.229 221 G C 0.977 175.524 174.900 -0.588 0.000 1.280 221 G CA 0.228 44.952 45.100 -0.627 0.000 0.951 221 G HN 0.816 nan 8.290 nan 0.000 0.589 222 V N -0.339 119.176 119.914 -0.664 0.000 3.026 222 V HA -0.064 4.056 4.120 0.000 0.000 0.265 222 V C 2.211 177.781 176.094 -0.874 0.000 1.121 222 V CA 2.375 64.071 62.300 -1.007 0.000 1.142 222 V CB -0.702 30.338 31.823 -1.305 0.000 0.730 222 V HN 0.736 nan 8.190 nan 0.000 0.503 223 E N 2.702 122.515 120.200 -0.644 0.000 2.333 223 E HA -0.242 4.108 4.350 0.000 0.000 0.198 223 E C 1.988 178.180 176.600 -0.681 0.000 1.007 223 E CA 2.084 58.061 56.400 -0.706 0.000 0.845 223 E CB -0.639 28.293 29.700 -1.280 0.000 0.766 223 E HN 0.891 nan 8.360 nan 0.000 0.507 224 I N -1.553 118.567 120.570 -0.750 0.000 3.226 224 I HA 0.144 4.314 4.170 0.000 0.000 0.277 224 I C 0.894 176.510 176.117 -0.835 0.000 1.243 224 I CA -0.272 60.476 61.300 -0.920 0.000 1.459 224 I CB -0.091 37.241 38.000 -1.114 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.324 123.096 121.223 -0.751 0.000 2.455 225 L HA 0.332 4.673 4.340 0.000 0.000 0.272 225 L C 0.283 176.988 176.870 -0.275 0.000 1.174 225 L CA 0.559 54.977 54.840 -0.703 0.000 0.869 225 L CB 0.556 41.829 42.059 -1.309 0.000 1.130 225 L HN 0.296 nan 8.230 nan 0.000 0.474 226 T N 2.229 116.792 114.554 0.014 0.000 2.722 226 T HA 0.239 4.589 4.350 0.000 0.000 0.314 226 T C -2.358 172.577 174.700 0.392 0.000 1.675 226 T CA -0.708 61.532 62.100 0.234 0.000 1.003 226 T CB 1.476 70.430 68.868 0.143 0.000 1.602 226 T HN 0.178 nan 8.240 nan 0.000 0.496 227 P HA 0.139 nan 4.420 nan 0.000 0.216 227 P C -0.296 177.121 177.300 0.195 0.000 1.150 227 P CA 0.762 64.002 63.100 0.233 0.000 0.837 227 P CB 0.167 31.962 31.700 0.159 0.000 0.786 228 L N -1.276 120.062 121.223 0.193 0.000 2.562 228 L HA 0.482 4.822 4.340 0.000 0.000 0.266 228 L C -1.508 175.461 176.870 0.164 0.000 0.949 228 L CA -1.175 53.736 54.840 0.117 0.000 0.879 228 L CB 0.925 43.035 42.059 0.085 0.000 1.278 228 L HN -0.150 nan 8.230 nan 0.000 0.404 229 F N 2.398 122.368 119.950 0.034 0.000 2.588 229 F HA 1.033 5.560 4.527 0.000 0.000 0.314 229 F C -0.046 175.725 175.800 -0.048 0.000 1.069 229 F CA -0.541 57.440 58.000 -0.031 0.000 0.931 229 F CB 1.692 40.626 39.000 -0.110 0.000 1.260 229 F HN 0.622 nan 8.300 nan 0.000 0.465 230 G N 0.206 109.077 108.800 0.119 0.000 2.630 230 G HA2 0.616 4.577 3.960 0.000 0.000 0.296 230 G HA3 0.616 4.577 3.960 0.000 0.000 0.296 230 G C -1.809 173.224 174.900 0.220 0.000 1.285 230 G CA -1.098 44.014 45.100 0.020 0.000 0.958 230 G HN 0.768 nan 8.290 nan 0.000 0.479 231 T N 1.012 115.715 114.554 0.249 0.000 2.841 231 T HA 0.434 4.784 4.350 0.000 0.000 0.283 231 T C 0.174 174.985 174.700 0.185 0.000 1.000 231 T CA -0.360 61.807 62.100 0.113 0.000 0.977 231 T CB 1.364 70.246 68.868 0.025 0.000 0.979 231 T HN 0.341 nan 8.240 nan 0.000 0.446 232 L N 3.186 124.434 121.223 0.041 0.000 2.462 232 L HA 0.193 4.533 4.340 0.000 0.000 0.272 232 L C 0.871 177.869 176.870 0.215 0.000 1.166 232 L CA -0.421 54.453 54.840 0.058 0.000 0.880 232 L CB -0.057 41.983 42.059 -0.030 0.000 1.142 232 L HN 0.718 nan 8.230 nan 0.000 0.473 233 H N 6.233 125.431 119.070 0.213 0.000 3.004 233 H HA 0.026 4.583 4.556 0.000 0.000 0.316 233 H C -1.353 174.172 175.328 0.329 0.000 1.014 233 H CA -1.080 55.150 56.048 0.303 0.000 1.454 233 H CB 1.096 31.167 29.762 0.514 0.000 1.472 233 H HN 0.366 nan 8.280 nan 0.000 0.571 234 P HA -0.131 nan 4.420 nan 0.000 0.222 234 P C 0.720 178.213 177.300 0.321 0.000 1.147 234 P CA 1.026 64.340 63.100 0.357 0.000 0.790 234 P CB 0.428 32.066 31.700 -0.102 0.000 0.780 235 S N -1.418 114.450 115.700 0.281 0.000 2.501 235 S HA 0.134 4.604 4.470 0.000 0.000 0.220 235 S C 0.872 175.062 174.600 -0.683 0.000 0.997 235 S CA 0.491 58.481 58.200 -0.350 0.000 0.919 235 S CB -0.455 62.301 63.200 -0.741 0.000 0.778 235 S HN 0.177 nan 8.310 nan 0.000 0.523 236 F N -0.310 119.685 119.950 0.076 0.000 2.781 236 F HA 0.269 4.796 4.527 0.000 0.000 0.322 236 F C 1.266 177.170 175.800 0.173 0.000 1.108 236 F CA -1.216 56.809 58.000 0.043 0.000 1.179 236 F CB -0.495 38.450 39.000 -0.091 0.000 1.072 236 F HN 0.227 nan 8.300 nan 0.000 0.545 237 Y N -0.473 120.034 120.300 0.344 0.000 2.403 237 Y HA 0.151 4.702 4.550 0.001 0.000 0.291 237 Y C 1.695 177.809 175.900 0.357 0.000 1.143 237 Y CA 1.122 59.431 58.100 0.349 0.000 1.257 237 Y CB -0.893 37.758 38.460 0.320 0.000 0.984 237 Y HN 0.011 nan 8.280 nan 0.000 0.550 238 G N -0.148 108.520 108.800 -0.221 0.000 3.453 238 G HA2 0.266 4.226 3.960 0.000 0.000 0.263 238 G HA3 0.266 4.226 3.960 0.000 0.000 0.263 238 G C -0.345 174.568 174.900 0.022 0.000 1.060 238 G CA -0.198 44.849 45.100 -0.088 0.000 0.793 238 G HN 0.251 nan 8.290 nan 0.000 0.532 239 S N 0.321 116.110 115.700 0.150 0.000 2.654 239 S HA 0.573 5.043 4.470 0.000 0.000 0.283 239 S C 0.534 175.164 174.600 0.051 0.000 1.180 239 S CA -0.527 57.762 58.200 0.147 0.000 1.021 239 S CB 1.571 64.953 63.200 0.303 0.000 1.018 239 S HN 0.478 nan 8.310 nan 0.000 0.532 240 S N 1.034 116.661 115.700 -0.121 0.000 2.601 240 S HA 0.208 4.679 4.470 0.000 0.000 0.271 240 S C 1.223 175.373 174.600 -0.750 0.000 1.305 240 S CA -0.811 57.216 58.200 -0.289 0.000 1.022 240 S CB 0.576 63.666 63.200 -0.184 0.000 0.940 240 S HN 0.803 nan 8.310 nan 0.000 0.525 241 R N 1.102 121.030 120.500 -0.953 0.000 2.139 241 R HA -0.159 4.181 4.340 0.000 0.000 0.243 241 R C 1.109 176.926 176.300 -0.805 0.000 1.145 241 R CA 1.796 57.040 56.100 -1.428 0.000 0.976 241 R CB -0.740 29.199 30.300 -0.601 0.000 0.866 241 R HN 0.646 nan 8.270 nan 0.000 0.449 242 E N 1.179 121.121 120.200 -0.430 0.000 2.204 242 E HA -0.081 4.269 4.350 0.000 0.000 0.195 242 E C 1.877 178.361 176.600 -0.194 0.000 0.990 242 E CA 1.470 57.734 56.400 -0.226 0.000 0.821 242 E CB -0.079 29.538 29.700 -0.138 0.000 0.750 242 E HN 0.572 nan 8.360 nan 0.000 0.477 243 A N 0.122 122.800 122.820 -0.237 0.000 2.132 243 A HA 0.101 4.421 4.320 0.000 0.000 0.213 243 A C 0.506 178.065 177.584 -0.042 0.000 1.154 243 A CA -0.294 51.701 52.037 -0.070 0.000 0.753 243 A CB -0.293 18.719 19.000 0.020 0.000 0.826 243 A HN 0.173 nan 8.150 nan 0.000 0.469 244 F N 1.438 121.144 119.950 -0.405 0.000 2.607 244 F HA 0.016 4.543 4.527 0.001 0.000 0.374 244 F C 1.484 176.783 175.800 -0.834 0.000 1.104 244 F CA 0.399 57.846 58.000 -0.922 0.000 1.296 244 F CB 0.664 38.979 39.000 -1.142 0.000 1.085 244 F HN 0.179 nan 8.300 nan 0.000 0.584 245 T N 1.309 115.271 114.554 -0.986 0.000 3.624 245 T HA 0.177 4.528 4.350 0.000 0.000 0.231 245 T C -0.068 174.690 174.700 0.097 0.000 0.865 245 T CA -0.354 61.538 62.100 -0.348 0.000 0.926 245 T CB -1.137 67.613 68.868 -0.197 0.000 1.189 245 T HN 0.360 nan 8.240 nan 0.000 0.640 246 Y N 0.807 121.198 120.300 0.151 0.000 2.335 246 Y HA 0.244 4.794 4.550 0.000 0.000 0.348 246 Y C 1.160 177.150 175.900 0.150 0.000 1.280 246 Y CA -1.303 56.935 58.100 0.230 0.000 1.504 246 Y CB 0.463 39.016 38.460 0.155 0.000 1.366 246 Y HN 0.240 nan 8.280 nan 0.000 0.621 247 E N 1.216 121.583 120.200 0.279 0.000 2.257 247 E HA 0.061 4.411 4.350 0.000 0.000 0.278 247 E C -0.114 176.618 176.600 0.221 0.000 1.049 247 E CA -0.185 56.309 56.400 0.157 0.000 0.876 247 E CB 0.568 30.297 29.700 0.048 0.000 1.035 247 E HN 0.371 nan 8.360 nan 0.000 0.419 248 R N 3.804 124.433 120.500 0.215 0.000 2.362 248 R HA 0.197 4.537 4.340 0.000 0.000 0.227 248 R C -0.075 176.406 176.300 0.301 0.000 0.905 248 R CA -0.015 56.268 56.100 0.305 0.000 1.067 248 R CB 0.043 30.457 30.300 0.191 0.000 1.078 248 R HN 0.394 nan 8.270 nan 0.000 0.516 249 R N 1.334 121.919 120.500 0.142 0.000 2.202 249 R HA 0.186 4.526 4.340 0.000 0.000 0.334 249 R C -1.749 174.367 176.300 -0.307 0.000 1.036 249 R CA -1.713 54.342 56.100 -0.074 0.000 0.878 249 R CB 0.900 31.166 30.300 -0.057 0.000 1.067 249 R HN -0.187 nan 8.270 nan 0.000 0.457 250 P HA -0.172 nan 4.420 nan 0.000 0.220 250 P C 0.459 177.537 177.300 -0.371 0.000 1.144 250 P CA 1.072 63.558 63.100 -1.024 0.000 0.800 250 P CB 0.358 31.572 31.700 -0.809 0.000 0.772 251 Q N -1.257 118.407 119.800 -0.225 0.000 2.436 251 Q HA 0.031 4.371 4.340 0.000 0.000 0.209 251 Q C 0.875 176.841 176.000 -0.055 0.000 0.965 251 Q CA 0.546 56.281 55.803 -0.113 0.000 0.910 251 Q CB -0.392 28.292 28.738 -0.089 0.000 0.980 251 Q HN 0.109 nan 8.270 nan 0.000 0.491 252 S N -0.471 115.207 115.700 -0.036 0.000 2.525 252 S HA 0.131 4.601 4.470 0.000 0.000 0.290 252 S C 0.732 175.373 174.600 0.068 0.000 1.152 252 S CA -0.690 57.523 58.200 0.021 0.000 1.072 252 S CB 0.924 64.130 63.200 0.011 0.000 1.027 252 S HN 0.051 nan 8.310 nan 0.000 0.500 253 Q N 2.637 122.492 119.800 0.091 0.000 2.364 253 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 253 Q C 1.696 177.747 176.000 0.084 0.000 0.970 253 Q CA 1.257 57.126 55.803 0.111 0.000 0.888 253 Q CB -0.489 28.338 28.738 0.148 0.000 0.951 253 Q HN 0.779 nan 8.270 nan 0.000 0.469 254 A N -0.255 122.548 122.820 -0.028 0.000 2.307 254 A HA -0.008 4.312 4.320 0.000 0.000 0.218 254 A C 0.296 177.847 177.584 -0.055 0.000 1.228 254 A CA -0.497 51.438 52.037 -0.170 0.000 0.857 254 A CB -0.448 18.203 19.000 -0.582 0.000 0.897 254 A HN 0.267 nan 8.150 nan 0.000 0.495 255 Y N 0.854 121.102 120.300 -0.088 0.000 2.717 255 Y HA 0.306 4.857 4.550 0.000 0.000 0.330 255 Y C -0.345 175.513 175.900 -0.070 0.000 1.217 255 Y CA -0.065 58.002 58.100 -0.056 0.000 1.506 255 Y CB -0.031 38.408 38.460 -0.034 0.000 1.268 255 Y HN 0.220 nan 8.280 nan 0.000 0.561 256 I N 9.464 129.638 120.570 -0.660 0.000 2.534 256 I HA 0.267 4.437 4.170 0.000 0.000 0.286 256 I C -2.357 173.382 176.117 -0.630 0.000 1.094 256 I CA -2.183 58.716 61.300 -0.668 0.000 1.055 256 I CB 2.197 39.878 38.000 -0.531 0.000 1.225 256 I HN 0.507 nan 8.210 nan 0.000 0.435 257 P HA 0.087 nan 4.420 nan 0.000 0.272 257 P C 0.070 177.339 177.300 -0.051 0.000 1.240 257 P CA -0.355 62.582 63.100 -0.271 0.000 0.791 257 P CB 1.090 32.693 31.700 -0.161 0.000 0.978 258 K N 1.033 121.443 120.400 0.016 0.000 2.281 258 K HA -0.131 4.189 4.320 0.000 0.000 0.203 258 K C 0.995 177.590 176.600 -0.008 0.000 1.046 258 K CA 1.529 57.826 56.287 0.016 0.000 0.938 258 K CB -0.733 31.774 32.500 0.012 0.000 0.737 258 K HN 0.607 nan 8.250 nan 0.000 0.458 259 D N -0.130 120.264 120.400 -0.011 0.000 2.342 259 D HA 0.029 4.669 4.640 0.000 0.000 0.221 259 D C -0.011 176.282 176.300 -0.013 0.000 1.101 259 D CA -0.030 53.960 54.000 -0.017 0.000 0.837 259 D CB 0.052 40.844 40.800 -0.014 0.000 0.938 259 D HN 0.094 nan 8.370 nan 0.000 0.508 260 E N -0.478 119.723 120.200 0.000 0.000 2.299 260 E HA 0.638 4.989 4.350 0.000 0.000 0.265 260 E C -0.392 176.283 176.600 0.125 0.000 0.911 260 E CA -1.182 55.222 56.400 0.007 0.000 0.789 260 E CB 2.202 31.859 29.700 -0.072 0.000 1.246 260 E HN 0.187 nan 8.360 nan 0.000 0.427 261 G N 1.602 110.476 108.800 0.123 0.000 2.841 261 G HA2 -0.099 3.862 3.960 0.000 0.000 0.684 261 G HA3 -0.099 3.862 3.960 0.000 0.000 0.684 261 G C -0.532 174.515 174.900 0.245 0.000 1.273 261 G CA -0.657 44.630 45.100 0.311 0.000 0.811 261 G HN 0.525 nan 8.290 nan 0.000 0.631 262 D N 0.234 120.756 120.400 0.203 0.000 2.468 262 D HA 0.273 4.913 4.640 0.000 0.000 0.243 262 D C 0.730 176.818 176.300 -0.353 0.000 0.994 262 D CA 1.335 55.276 54.000 -0.098 0.000 0.932 262 D CB 0.307 41.140 40.800 0.055 0.000 1.078 262 D HN 0.346 nan 8.370 nan 0.000 0.473 263 F N -1.330 118.737 119.950 0.195 0.000 2.664 263 F HA 0.335 4.862 4.527 0.000 0.000 0.317 263 F C -0.956 174.434 175.800 -0.683 0.000 1.108 263 F CA -1.350 56.511 58.000 -0.232 0.000 0.957 263 F CB 1.569 40.279 39.000 -0.483 0.000 1.365 263 F HN -0.292 nan 8.300 nan 0.000 0.475 264 Y N 1.802 121.530 120.300 -0.952 0.000 2.369 264 Y HA 0.497 5.047 4.550 0.001 0.000 0.337 264 Y C -1.298 174.404 175.900 -0.330 0.000 0.961 264 Y CA -1.147 56.480 58.100 -0.788 0.000 1.186 264 Y CB 0.227 37.917 38.460 -1.283 0.000 1.139 264 Y HN 0.381 nan 8.280 nan 0.000 0.494 265 Y N 5.824 125.915 120.300 -0.350 0.000 2.310 265 Y HA 0.326 4.876 4.550 0.001 0.000 0.326 265 Y C 0.347 176.147 175.900 -0.166 0.000 1.151 265 Y CA -0.725 57.294 58.100 -0.135 0.000 1.195 265 Y CB 1.056 39.472 38.460 -0.074 0.000 1.210 265 Y HN 0.554 nan 8.280 nan 0.000 0.483 266 M N 1.864 121.594 119.600 0.218 0.000 2.264 266 M HA 0.375 4.855 4.480 0.000 0.000 0.352 266 M C 1.075 177.493 176.300 0.196 0.000 1.173 266 M CA -0.047 55.375 55.300 0.203 0.000 1.075 266 M CB 1.092 33.732 32.600 0.066 0.000 1.621 266 M HN 0.953 nan 8.290 nan 0.000 0.457 267 G N 2.396 111.296 108.800 0.168 0.000 2.776 267 G HA2 0.017 3.978 3.960 0.000 0.000 0.209 267 G HA3 0.017 3.978 3.960 0.000 0.000 0.209 267 G C 0.916 176.004 174.900 0.313 0.000 1.145 267 G CA 0.670 45.896 45.100 0.211 0.000 0.791 267 G HN 0.863 nan 8.290 nan 0.000 0.530 268 A N -0.397 122.569 122.820 0.244 0.000 2.235 268 A HA 0.506 4.827 4.320 0.000 0.000 0.208 268 A C 0.317 178.110 177.584 0.349 0.000 1.172 268 A CA 0.016 52.185 52.037 0.219 0.000 0.786 268 A CB -0.158 18.913 19.000 0.119 0.000 0.804 268 A HN 0.438 nan 8.150 nan 0.000 0.479 269 F N 0.300 120.390 119.950 0.233 0.000 3.240 269 F HA 0.458 4.985 4.527 0.000 0.000 0.370 269 F C -1.409 174.539 175.800 0.248 0.000 1.271 269 F CA -1.522 56.601 58.000 0.205 0.000 1.224 269 F CB 0.847 40.024 39.000 0.295 0.000 1.624 269 F HN 0.185 nan 8.300 nan 0.000 0.658 270 F N 3.229 123.397 119.950 0.363 0.000 2.711 270 F HA 1.023 5.551 4.527 0.000 0.000 0.313 270 F C -0.475 174.971 175.800 -0.589 0.000 1.141 270 F CA -0.589 57.273 58.000 -0.230 0.000 0.941 270 F CB 1.545 40.406 39.000 -0.231 0.000 1.349 270 F HN 0.563 nan 8.300 nan 0.000 0.464 271 G N -0.866 107.237 108.800 -1.161 0.000 2.335 271 G HA2 0.691 4.651 3.960 0.000 0.000 0.291 271 G HA3 0.691 4.651 3.960 0.000 0.000 0.291 271 G C -0.770 173.768 174.900 -0.603 0.000 1.261 271 G CA 0.112 44.728 45.100 -0.807 0.000 0.871 271 G HN 2.258 nan 8.290 nan 0.000 0.491 272 G N -1.297 107.480 108.800 -0.039 0.000 2.332 272 G HA2 0.582 4.542 3.960 0.000 0.000 0.265 272 G HA3 0.582 4.542 3.960 0.000 0.000 0.265 272 G C 0.144 175.212 174.900 0.280 0.000 1.329 272 G CA 0.754 45.985 45.100 0.218 0.000 0.949 272 G HN 2.209 nan 8.290 nan 0.000 0.476 273 S N -0.605 115.199 115.700 0.174 0.000 2.584 273 S HA 0.395 4.865 4.470 0.000 0.000 0.270 273 S C 1.625 176.191 174.600 -0.056 0.000 1.346 273 S CA 0.280 58.442 58.200 -0.063 0.000 1.018 273 S CB 1.474 64.612 63.200 -0.103 0.000 0.899 273 S HN 1.429 nan 8.310 nan 0.000 0.542 274 V N 1.874 121.726 119.914 -0.103 0.000 2.332 274 V HA -0.233 3.888 4.120 0.000 0.000 0.248 274 V C 2.931 178.997 176.094 -0.046 0.000 1.055 274 V CA 2.392 64.645 62.300 -0.078 0.000 1.038 274 V CB -1.336 30.459 31.823 -0.046 0.000 0.651 274 V HN 1.027 nan 8.190 nan 0.000 0.450 275 Q N -0.324 119.453 119.800 -0.038 0.000 2.061 275 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 275 Q C 2.277 178.265 176.000 -0.020 0.000 0.984 275 Q CA 1.927 57.718 55.803 -0.021 0.000 0.846 275 Q CB -0.072 28.656 28.738 -0.016 0.000 0.902 275 Q HN 0.599 nan 8.270 nan 0.000 0.421 276 E N -0.265 119.928 120.200 -0.013 0.000 2.106 276 E HA -0.111 4.239 4.350 0.000 0.000 0.192 276 E C 2.152 178.722 176.600 -0.050 0.000 0.984 276 E CA 0.937 57.334 56.400 -0.005 0.000 0.806 276 E CB -0.115 29.604 29.700 0.032 0.000 0.750 276 E HN 0.259 nan 8.360 nan 0.000 0.458 277 V N 1.639 121.521 119.914 -0.052 0.000 2.358 277 V HA -0.250 3.870 4.120 0.000 0.000 0.246 277 V C 2.359 178.396 176.094 -0.095 0.000 1.047 277 V CA 1.674 63.935 62.300 -0.065 0.000 1.035 277 V CB -0.464 31.322 31.823 -0.062 0.000 0.658 277 V HN 0.263 nan 8.190 nan 0.000 0.452 278 Q N -0.509 119.247 119.800 -0.072 0.000 2.167 278 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 278 Q C 2.464 178.402 176.000 -0.104 0.000 0.970 278 Q CA 1.211 56.975 55.803 -0.064 0.000 0.855 278 Q CB -0.186 28.541 28.738 -0.018 0.000 0.911 278 Q HN 0.573 nan 8.270 nan 0.000 0.438 279 R N 0.537 120.972 120.500 -0.108 0.000 2.081 279 R HA -0.097 4.243 4.340 0.000 0.000 0.235 279 R C 2.373 178.489 176.300 -0.307 0.000 1.131 279 R CA 0.989 57.016 56.100 -0.121 0.000 0.960 279 R CB -0.331 29.944 30.300 -0.042 0.000 0.856 279 R HN 0.250 nan 8.270 nan 0.000 0.436 280 L N 0.827 121.750 121.223 -0.500 0.000 1.994 280 L HA -0.187 4.153 4.340 0.000 0.000 0.208 280 L C 2.419 178.898 176.870 -0.653 0.000 1.071 280 L CA 2.125 56.335 54.840 -1.050 0.000 0.745 280 L CB -0.577 40.955 42.059 -0.878 0.000 0.892 280 L HN 0.335 nan 8.230 nan 0.000 0.431 281 T N -2.605 111.731 114.554 -0.363 0.000 2.788 281 T HA -0.282 4.068 4.350 0.000 0.000 0.268 281 T C 1.970 176.569 174.700 -0.169 0.000 1.044 281 T CA 1.426 63.386 62.100 -0.234 0.000 1.139 281 T CB -0.495 68.294 68.868 -0.132 0.000 0.867 281 T HN 0.411 nan 8.240 nan 0.000 0.454 282 R N 1.357 121.767 120.500 -0.149 0.000 2.092 282 R HA 0.142 4.483 4.340 0.000 0.000 0.231 282 R C 2.685 178.948 176.300 -0.061 0.000 1.119 282 R CA 1.221 57.281 56.100 -0.067 0.000 0.970 282 R CB -0.735 29.533 30.300 -0.053 0.000 0.864 282 R HN 0.470 nan 8.270 nan 0.000 0.440 283 A N 0.368 123.103 122.820 -0.141 0.000 1.898 283 A HA -0.191 4.130 4.320 0.000 0.000 0.216 283 A C 2.491 180.018 177.584 -0.095 0.000 1.181 283 A CA 1.429 53.414 52.037 -0.086 0.000 0.620 283 A CB -1.233 17.732 19.000 -0.058 0.000 0.819 283 A HN 0.634 nan 8.150 nan 0.000 0.442 284 C N -1.182 118.010 119.300 -0.180 0.000 2.432 284 C HA -0.140 4.320 4.460 0.000 0.000 0.277 284 C C 2.657 177.537 174.990 -0.182 0.000 1.249 284 C CA 1.678 60.592 59.018 -0.174 0.000 1.725 284 C CB -1.359 26.255 27.740 -0.210 0.000 2.028 284 C HN 0.786 nan 8.230 nan 0.000 0.477 285 H N 0.557 119.504 119.070 -0.204 0.000 2.319 285 H HA -0.128 4.428 4.556 0.001 0.000 0.299 285 H C 2.276 177.513 175.328 -0.152 0.000 1.092 285 H CA 2.487 58.432 56.048 -0.172 0.000 1.302 285 H CB -0.425 29.259 29.762 -0.130 0.000 1.373 285 H HN 0.627 nan 8.280 nan 0.000 0.497 286 Q N -0.546 119.150 119.800 -0.174 0.000 2.119 286 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 286 Q C 2.540 178.430 176.000 -0.182 0.000 0.972 286 Q CA 1.145 56.832 55.803 -0.193 0.000 0.847 286 Q CB -0.099 28.595 28.738 -0.075 0.000 0.903 286 Q HN 0.601 nan 8.270 nan 0.000 0.433 287 A N 0.810 123.534 122.820 -0.160 0.000 1.930 287 A HA -0.162 4.159 4.320 0.000 0.000 0.217 287 A C 2.047 179.492 177.584 -0.233 0.000 1.175 287 A CA 1.274 53.239 52.037 -0.119 0.000 0.627 287 A CB -0.435 18.566 19.000 0.001 0.000 0.815 287 A HN 0.282 nan 8.150 nan 0.000 0.443 288 M N -1.272 118.053 119.600 -0.459 0.000 2.229 288 M HA -0.089 4.391 4.480 0.000 0.000 0.264 288 M C 2.311 178.478 176.300 -0.220 0.000 1.063 288 M CA 1.393 56.449 55.300 -0.408 0.000 1.114 288 M CB -0.491 31.866 32.600 -0.406 0.000 1.387 288 M HN 0.411 nan 8.290 nan 0.000 0.420 289 M N -0.395 119.044 119.600 -0.268 0.000 2.132 289 M HA -0.147 4.333 4.480 0.000 0.000 0.263 289 M C 2.175 178.401 176.300 -0.123 0.000 1.065 289 M CA 1.166 56.338 55.300 -0.213 0.000 1.122 289 M CB -0.435 31.993 32.600 -0.287 0.000 1.365 289 M HN 0.096 nan 8.290 nan 0.000 0.411 290 V N 0.378 120.230 119.914 -0.104 0.000 2.343 290 V HA -0.271 3.850 4.120 0.000 0.000 0.247 290 V C 1.659 177.735 176.094 -0.030 0.000 1.051 290 V CA 1.930 64.198 62.300 -0.054 0.000 1.036 290 V CB -0.723 31.080 31.823 -0.032 0.000 0.654 290 V HN 0.377 nan 8.190 nan 0.000 0.451 291 D N -0.595 119.796 120.400 -0.015 0.000 2.117 291 D HA -0.188 4.452 4.640 0.000 0.000 0.197 291 D C 2.214 178.508 176.300 -0.010 0.000 0.987 291 D CA 1.333 55.341 54.000 0.013 0.000 0.829 291 D CB -0.190 40.655 40.800 0.075 0.000 0.961 291 D HN 0.518 nan 8.370 nan 0.000 0.460 292 Q N 0.032 119.815 119.800 -0.029 0.000 2.084 292 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 292 Q C 1.969 177.953 176.000 -0.027 0.000 0.978 292 Q CA 1.572 57.358 55.803 -0.029 0.000 0.844 292 Q CB -0.080 28.632 28.738 -0.042 0.000 0.898 292 Q HN 0.227 nan 8.270 nan 0.000 0.426 293 A N 0.862 123.662 122.820 -0.033 0.000 1.972 293 A HA -0.132 4.188 4.320 0.000 0.000 0.219 293 A C 1.461 179.032 177.584 -0.022 0.000 1.169 293 A CA 1.388 53.408 52.037 -0.028 0.000 0.635 293 A CB -0.273 18.708 19.000 -0.032 0.000 0.810 293 A HN 0.429 nan 8.150 nan 0.000 0.446 294 N N -0.398 118.290 118.700 -0.021 0.000 2.314 294 N HA 0.160 4.901 4.740 0.000 0.000 0.200 294 N C 0.888 176.386 175.510 -0.020 0.000 1.135 294 N CA 0.820 53.858 53.050 -0.020 0.000 0.835 294 N CB 0.263 38.739 38.487 -0.019 0.000 0.989 294 N HN 0.559 nan 8.380 nan 0.000 0.478 295 G N 1.669 110.458 108.800 -0.019 0.000 2.323 295 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 295 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 295 G C -0.126 174.761 174.900 -0.021 0.000 1.040 295 G CA 0.325 45.414 45.100 -0.019 0.000 0.942 295 G HN 0.446 nan 8.290 nan 0.000 0.506 296 I N -1.181 119.377 120.570 -0.019 0.000 2.686 296 I HA 0.703 4.874 4.170 0.000 0.000 0.295 296 I C -1.151 174.955 176.117 -0.018 0.000 1.114 296 I CA -1.331 59.954 61.300 -0.024 0.000 1.038 296 I CB 2.113 40.098 38.000 -0.025 0.000 1.238 296 I HN 0.077 nan 8.210 nan 0.000 0.420 297 E N 5.831 126.004 120.200 -0.045 0.000 2.191 297 E HA 0.637 4.988 4.350 0.000 0.000 0.263 297 E C -0.804 175.716 176.600 -0.132 0.000 0.881 297 E CA -0.547 55.813 56.400 -0.066 0.000 0.757 297 E CB 1.874 31.522 29.700 -0.087 0.000 1.147 297 E HN 0.685 nan 8.360 nan 0.000 0.414 298 A N 3.837 126.600 122.820 -0.096 0.000 2.561 298 A HA 0.038 4.358 4.320 0.000 0.000 0.234 298 A C 1.486 178.893 177.584 -0.294 0.000 1.055 298 A CA 0.433 52.379 52.037 -0.151 0.000 0.756 298 A CB 0.434 19.340 19.000 -0.157 0.000 0.986 298 A HN 0.868 nan 8.150 nan 0.000 0.505 299 V N 2.036 121.803 119.914 -0.245 0.000 2.317 299 V HA -0.226 3.894 4.120 0.000 0.000 0.251 299 V C 1.090 176.794 176.094 -0.650 0.000 1.065 299 V CA 2.298 64.344 62.300 -0.423 0.000 1.049 299 V CB -0.375 31.265 31.823 -0.304 0.000 0.651 299 V HN 0.868 nan 8.190 nan 0.000 0.450 300 W N -1.010 120.285 121.300 -0.008 0.000 2.357 300 W HA 0.454 5.115 4.660 0.000 0.000 0.386 300 W C 1.085 177.766 176.519 0.269 0.000 0.889 300 W CA -0.101 57.353 57.345 0.182 0.000 2.425 300 W CB -0.047 29.557 29.460 0.239 0.000 1.244 300 W HN 0.525 nan 8.180 nan 0.000 0.646 301 H N -0.615 118.577 119.070 0.202 0.000 1.452 301 H HA -0.402 4.154 4.556 0.000 0.000 0.090 301 H C 1.593 177.080 175.328 0.264 0.000 0.968 301 H CA 1.808 57.974 56.048 0.195 0.000 1.901 301 H CB -1.258 28.591 29.762 0.146 0.000 2.257 301 H HN 0.189 nan 8.280 nan 0.000 0.961 302 D N 0.311 120.927 120.400 0.359 0.000 2.158 302 D HA -0.190 4.450 4.640 0.000 0.000 0.197 302 D C 1.776 178.182 176.300 0.176 0.000 0.995 302 D CA 1.943 56.075 54.000 0.220 0.000 0.846 302 D CB -0.511 40.335 40.800 0.076 0.000 0.941 302 D HN 0.730 nan 8.370 nan 0.000 0.456 303 E N 0.256 120.577 120.200 0.202 0.000 2.153 303 E HA -0.183 4.168 4.350 0.000 0.000 0.194 303 E C 1.611 178.282 176.600 0.118 0.000 0.988 303 E CA 1.241 57.727 56.400 0.143 0.000 0.811 303 E CB -0.005 29.829 29.700 0.223 0.000 0.746 303 E HN 0.240 nan 8.360 nan 0.000 0.466 304 S N -0.342 115.467 115.700 0.181 0.000 2.368 304 S HA -0.146 4.325 4.470 0.000 0.000 0.224 304 S C 1.566 176.109 174.600 -0.096 0.000 1.029 304 S CA 1.352 59.596 58.200 0.073 0.000 0.988 304 S CB -0.347 62.855 63.200 0.002 0.000 0.838 304 S HN 0.471 nan 8.310 nan 0.000 0.462 305 H N 0.592 119.681 119.070 0.031 0.000 2.428 305 H HA 0.092 4.648 4.556 0.000 0.000 0.296 305 H C 2.025 177.325 175.328 -0.046 0.000 1.062 305 H CA 1.028 57.070 56.048 -0.010 0.000 1.350 305 H CB -0.245 29.502 29.762 -0.025 0.000 1.403 305 H HN 0.168 nan 8.280 nan 0.000 0.533 306 L N 0.737 121.962 121.223 0.002 0.000 2.042 306 L HA -0.180 4.161 4.340 0.000 0.000 0.210 306 L C 1.688 178.517 176.870 -0.069 0.000 1.076 306 L CA 1.704 56.465 54.840 -0.130 0.000 0.749 306 L CB -0.544 41.372 42.059 -0.238 0.000 0.893 306 L HN 0.269 nan 8.230 nan 0.000 0.432 307 N N -0.256 118.413 118.700 -0.052 0.000 2.188 307 N HA -0.210 4.530 4.740 0.000 0.000 0.184 307 N C 1.831 177.286 175.510 -0.092 0.000 1.018 307 N CA 1.242 54.275 53.050 -0.028 0.000 0.858 307 N CB -0.044 38.402 38.487 -0.069 0.000 0.989 307 N HN 0.278 nan 8.380 nan 0.000 0.426 308 K N 0.807 121.145 120.400 -0.103 0.000 2.057 308 K HA -0.132 4.188 4.320 0.000 0.000 0.206 308 K C 1.963 178.554 176.600 -0.015 0.000 1.050 308 K CA 1.015 57.237 56.287 -0.108 0.000 0.935 308 K CB -0.713 31.747 32.500 -0.067 0.000 0.715 308 K HN 0.162 nan 8.250 nan 0.000 0.439 309 Y N 0.657 120.916 120.300 -0.069 0.000 2.145 309 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 309 Y C 1.568 177.463 175.900 -0.008 0.000 1.145 309 Y CA 1.808 59.892 58.100 -0.027 0.000 1.148 309 Y CB -0.040 38.330 38.460 -0.150 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.415 120.807 121.223 -0.001 0.000 2.376 310 L HA -0.146 4.195 4.340 0.000 0.000 0.219 310 L C 2.157 178.959 176.870 -0.113 0.000 1.133 310 L CA 0.486 55.248 54.840 -0.129 0.000 0.816 310 L CB -0.445 41.384 42.059 -0.383 0.000 0.933 310 L HN 0.336 nan 8.230 nan 0.000 0.449 311 L N -0.341 120.828 121.223 -0.089 0.000 2.095 311 L HA -0.067 4.273 4.340 0.000 0.000 0.204 311 L C 2.536 179.258 176.870 -0.247 0.000 1.080 311 L CA 1.600 56.361 54.840 -0.131 0.000 0.759 311 L CB -0.381 41.583 42.059 -0.157 0.000 0.914 311 L HN 0.057 nan 8.230 nan 0.000 0.439 312 R N -0.846 119.490 120.500 -0.274 0.000 2.246 312 R HA 0.148 4.488 4.340 0.000 0.000 0.199 312 R C -0.117 175.760 176.300 -0.705 0.000 0.984 312 R CA 0.330 56.171 56.100 -0.431 0.000 1.015 312 R CB -0.638 29.416 30.300 -0.411 0.000 0.930 312 R HN 0.498 nan 8.270 nan 0.000 0.475 313 H N 0.541 119.310 119.070 -0.502 0.000 2.854 313 H HA 0.248 4.805 4.556 0.000 0.000 0.275 313 H C -0.545 174.542 175.328 -0.401 0.000 1.198 313 H CA -0.732 55.023 56.048 -0.488 0.000 1.489 313 H CB 0.829 30.144 29.762 -0.745 0.000 1.519 313 H HN -0.348 nan 8.280 nan 0.000 0.503 314 K N 3.741 123.910 120.400 -0.385 0.000 2.484 314 K HA 0.079 4.399 4.320 0.000 0.000 0.280 314 K C -2.313 174.195 176.600 -0.154 0.000 1.013 314 K CA -1.405 54.550 56.287 -0.553 0.000 1.029 314 K CB 0.211 31.923 32.500 -1.313 0.000 0.902 314 K HN 0.454 nan 8.250 nan 0.000 0.481 315 P HA 0.038 nan 4.420 nan 0.000 0.274 315 P C 0.459 177.988 177.300 0.381 0.000 1.231 315 P CA -0.149 63.065 63.100 0.190 0.000 0.790 315 P CB 0.469 32.257 31.700 0.147 0.000 0.951 316 T N -1.390 113.328 114.554 0.273 0.000 3.113 316 T HA 0.143 4.493 4.350 0.000 0.000 0.256 316 T C 0.561 175.387 174.700 0.209 0.000 1.131 316 T CA 0.537 62.797 62.100 0.266 0.000 1.074 316 T CB -0.020 68.966 68.868 0.197 0.000 0.944 316 T HN 0.370 nan 8.240 nan 0.000 0.516 317 K N 0.247 120.765 120.400 0.197 0.000 2.546 317 K HA 0.620 4.941 4.320 0.000 0.000 0.264 317 K C -1.966 174.689 176.600 0.092 0.000 0.937 317 K CA -0.788 55.546 56.287 0.078 0.000 0.833 317 K CB 3.191 35.668 32.500 -0.039 0.000 1.378 317 K HN -0.097 nan 8.250 nan 0.000 0.432 318 V N 3.514 123.416 119.914 -0.019 0.000 2.588 318 V HA 0.431 4.552 4.120 0.000 0.000 0.304 318 V C -0.469 175.468 176.094 -0.262 0.000 1.042 318 V CA -0.945 61.328 62.300 -0.044 0.000 0.877 318 V CB 1.646 33.423 31.823 -0.077 0.000 0.996 318 V HN 0.562 nan 8.190 nan 0.000 0.425 319 L N 3.888 124.914 121.223 -0.330 0.000 2.312 319 L HA 0.510 4.851 4.340 0.000 0.000 0.281 319 L C 0.916 177.515 176.870 -0.452 0.000 1.070 319 L CA -0.164 54.338 54.840 -0.564 0.000 0.805 319 L CB 1.724 43.262 42.059 -0.868 0.000 1.174 319 L HN 0.840 nan 8.230 nan 0.000 0.434 320 S N 2.209 117.566 115.700 -0.572 0.000 2.608 320 S HA 0.234 4.705 4.470 0.000 0.000 0.261 320 S C -1.941 172.425 174.600 -0.390 0.000 1.314 320 S CA -1.050 56.635 58.200 -0.859 0.000 0.992 320 S CB 0.675 62.770 63.200 -1.842 0.000 0.935 320 S HN 0.442 nan 8.310 nan 0.000 0.564 321 P HA -0.012 nan 4.420 nan 0.000 0.231 321 P C 0.737 177.998 177.300 -0.066 0.000 1.158 321 P CA 0.839 63.891 63.100 -0.079 0.000 0.763 321 P CB -0.116 31.540 31.700 -0.074 0.000 0.805 322 E N -1.569 118.496 120.200 -0.226 0.000 2.209 322 E HA -0.197 4.153 4.350 0.000 0.000 0.196 322 E C 0.902 177.358 176.600 -0.240 0.000 0.993 322 E CA 1.082 57.308 56.400 -0.291 0.000 0.819 322 E CB -0.476 29.029 29.700 -0.326 0.000 0.745 322 E HN 0.459 nan 8.360 nan 0.000 0.477 323 Y N -0.329 119.954 120.300 -0.028 0.000 2.511 323 Y HA 0.211 4.762 4.550 0.000 0.000 0.279 323 Y C 0.516 176.638 175.900 0.370 0.000 1.157 323 Y CA 0.402 58.588 58.100 0.143 0.000 1.300 323 Y CB 0.609 39.010 38.460 -0.099 0.000 1.052 323 Y HN -0.110 nan 8.280 nan 0.000 0.529 324 L N 0.210 121.643 121.223 0.350 0.000 2.617 324 L HA 0.200 4.541 4.340 0.000 0.000 0.259 324 L C -1.361 175.664 176.870 0.259 0.000 0.995 324 L CA -0.214 54.801 54.840 0.291 0.000 0.899 324 L CB 1.418 43.632 42.059 0.258 0.000 1.181 324 L HN 0.203 nan 8.230 nan 0.000 0.437 325 W N 3.280 124.517 121.300 -0.105 0.000 3.032 325 W HA 0.427 5.087 4.660 0.000 0.000 0.341 325 W C -1.590 174.838 176.519 -0.153 0.000 1.202 325 W CA -0.352 56.916 57.345 -0.128 0.000 1.132 325 W CB 2.540 31.900 29.460 -0.167 0.000 1.465 325 W HN 0.286 nan 8.180 nan 0.000 0.576 326 D N 2.552 122.589 120.400 -0.604 0.000 2.386 326 D HA 0.063 4.703 4.640 0.000 0.000 0.247 326 D C 0.481 176.571 176.300 -0.350 0.000 1.336 326 D CA -0.126 53.651 54.000 -0.372 0.000 0.976 326 D CB 1.677 42.260 40.800 -0.361 0.000 1.257 326 D HN 0.518 nan 8.370 nan 0.000 0.570 327 Q N 2.243 122.042 119.800 -0.002 0.000 2.167 327 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 327 Q C 1.223 177.266 176.000 0.072 0.000 0.970 327 Q CA 1.426 57.321 55.803 0.154 0.000 0.855 327 Q CB 0.413 29.239 28.738 0.147 0.000 0.911 327 Q HN 0.542 nan 8.270 nan 0.000 0.438 328 Q N -0.457 119.344 119.800 0.002 0.000 2.123 328 Q HA -0.125 4.216 4.340 0.000 0.000 0.199 328 Q C 1.765 177.753 176.000 -0.021 0.000 0.966 328 Q CA 0.928 56.733 55.803 0.004 0.000 0.845 328 Q CB 0.181 28.914 28.738 -0.009 0.000 0.907 328 Q HN 0.292 nan 8.270 nan 0.000 0.439 329 L N -0.738 120.433 121.223 -0.087 0.000 2.307 329 L HA 0.035 4.375 4.340 0.000 0.000 0.211 329 L C 1.349 178.147 176.870 -0.120 0.000 1.099 329 L CA 1.327 56.101 54.840 -0.109 0.000 0.816 329 L CB 0.386 42.349 42.059 -0.159 0.000 0.952 329 L HN 0.139 nan 8.230 nan 0.000 0.455 330 L N -2.183 118.943 121.223 -0.162 0.000 2.966 330 L HA 0.461 4.801 4.340 0.000 0.000 0.262 330 L C 1.160 178.187 176.870 0.262 0.000 1.165 330 L CA 0.195 54.985 54.840 -0.083 0.000 0.978 330 L CB 0.017 41.729 42.059 -0.579 0.000 1.337 330 L HN 0.259 nan 8.230 nan 0.000 0.563 331 G N 0.641 109.603 108.800 0.270 0.000 2.569 331 G HA2 -0.333 3.628 3.960 0.000 0.000 0.259 331 G HA3 -0.333 3.628 3.960 0.000 0.000 0.259 331 G C -1.124 174.124 174.900 0.579 0.000 1.263 331 G CA 0.100 45.420 45.100 0.367 0.000 0.928 331 G HN 0.181 nan 8.290 nan 0.000 0.572 332 W N 2.476 123.916 121.300 0.234 0.000 2.387 332 W HA 0.589 5.249 4.660 0.000 0.000 0.285 332 W C -2.271 174.274 176.519 0.043 0.000 1.011 332 W CA -2.424 54.979 57.345 0.096 0.000 1.576 332 W CB -0.181 29.302 29.460 0.039 0.000 1.540 332 W HN 0.548 nan 8.180 nan 0.000 0.383 333 P HA 0.210 nan 4.420 nan 0.000 0.269 333 P C 0.816 178.218 177.300 0.170 0.000 1.215 333 P CA 0.331 63.575 63.100 0.241 0.000 0.780 333 P CB 0.992 32.843 31.700 0.252 0.000 0.898 334 A N 1.972 124.843 122.820 0.085 0.000 2.019 334 A HA -0.142 4.178 4.320 0.000 0.000 0.219 334 A C 2.014 179.612 177.584 0.024 0.000 1.164 334 A CA 1.612 53.660 52.037 0.018 0.000 0.644 334 A CB -1.268 17.729 19.000 -0.005 0.000 0.805 334 A HN 0.467 nan 8.150 nan 0.000 0.449 335 V N -0.249 119.690 119.914 0.042 0.000 2.913 335 V HA 0.046 4.166 4.120 0.000 0.000 0.260 335 V C 0.585 176.703 176.094 0.040 0.000 1.098 335 V CA 0.928 63.228 62.300 0.000 0.000 1.121 335 V CB -0.403 31.438 31.823 0.031 0.000 0.714 335 V HN 0.439 nan 8.190 nan 0.000 0.487 336 L N 0.989 122.243 121.223 0.050 0.000 2.272 336 L HA 0.430 4.770 4.340 0.000 0.000 0.284 336 L C 1.353 178.344 176.870 0.202 0.000 1.045 336 L CA -0.223 54.634 54.840 0.029 0.000 0.842 336 L CB 0.987 42.854 42.059 -0.320 0.000 1.224 336 L HN 0.126 nan 8.230 nan 0.000 0.430 337 R N 1.450 122.041 120.500 0.152 0.000 2.189 337 R HA 0.069 4.409 4.340 0.000 0.000 0.218 337 R C -0.022 176.423 176.300 0.242 0.000 1.074 337 R CA 0.824 57.022 56.100 0.162 0.000 0.991 337 R CB 0.202 30.545 30.300 0.072 0.000 0.883 337 R HN 0.498 nan 8.270 nan 0.000 0.457 338 K N 0.503 120.982 120.400 0.132 0.000 2.502 338 K HA 0.404 4.725 4.320 0.000 0.000 0.257 338 K C -1.236 175.218 176.600 -0.242 0.000 0.938 338 K CA -0.587 55.721 56.287 0.035 0.000 0.819 338 K CB 2.547 35.046 32.500 -0.002 0.000 1.333 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.727 124.701 121.223 -0.415 0.000 2.295 339 L HA 0.437 4.778 4.340 0.000 0.000 0.281 339 L C 0.854 177.540 176.870 -0.307 0.000 1.018 339 L CA -0.438 54.085 54.840 -0.530 0.000 0.841 339 L CB 1.117 42.672 42.059 -0.841 0.000 1.218 339 L HN 0.557 nan 8.230 nan 0.000 0.424 340 R N 2.204 122.561 120.500 -0.238 0.000 2.128 340 R HA 0.179 4.519 4.340 0.000 0.000 0.211 340 R C -0.306 176.019 176.300 0.041 0.000 1.067 340 R CA 0.660 56.676 56.100 -0.141 0.000 1.010 340 R CB 0.455 30.593 30.300 -0.270 0.000 0.922 340 R HN 0.276 nan 8.270 nan 0.000 0.457 341 F N 1.932 121.787 119.950 -0.158 0.000 2.579 341 F HA 0.326 4.854 4.527 0.001 0.000 0.325 341 F C -0.801 174.920 175.800 -0.132 0.000 1.162 341 F CA -0.949 56.912 58.000 -0.233 0.000 0.946 341 F CB 1.608 40.492 39.000 -0.194 0.000 1.211 341 F HN -0.084 nan 8.300 nan 0.000 0.447 342 T N 2.225 116.537 114.554 -0.403 0.000 2.916 342 T HA 0.893 5.243 4.350 0.000 0.000 0.292 342 T C -0.313 174.145 174.700 -0.404 0.000 1.064 342 T CA -0.822 61.089 62.100 -0.315 0.000 1.011 342 T CB 1.568 70.351 68.868 -0.142 0.000 1.152 342 T HN 0.838 nan 8.240 nan 0.000 0.510 343 A N 1.084 123.733 122.820 -0.287 0.000 2.407 343 A HA 0.604 4.924 4.320 0.000 0.000 0.248 343 A C 0.119 177.611 177.584 -0.154 0.000 1.082 343 A CA -0.608 51.280 52.037 -0.249 0.000 0.785 343 A CB -0.007 18.871 19.000 -0.204 0.000 1.020 343 A HN 0.863 nan 8.150 nan 0.000 0.489 344 V N 4.907 124.754 119.914 -0.111 0.000 2.407 344 V HA 0.332 4.452 4.120 0.000 0.000 0.278 344 V C -1.241 174.876 176.094 0.039 0.000 1.037 344 V CA -0.926 61.379 62.300 0.009 0.000 0.900 344 V CB 0.802 32.712 31.823 0.146 0.000 0.983 344 V HN 1.016 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.119 63.100 0.032 0.000 0.800 345 P CB 0.000 31.711 31.700 0.019 0.000 0.726