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 1lz0_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVRXXXXXX XXXXXXXXXX XXFCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG 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 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 63 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 64 V N 3.851 123.762 119.914 -0.005 0.000 3.032 64 V HA 0.188 4.308 4.120 0.001 0.000 0.307 64 V C 0.468 176.562 176.094 0.001 0.000 1.097 64 V CA 0.748 63.048 62.300 0.001 0.000 1.191 64 V CB 1.180 33.005 31.823 0.005 0.000 0.964 64 V HN 0.612 nan 8.190 nan 0.000 0.494 65 S N 5.841 121.544 115.700 0.006 0.000 2.572 65 S HA 0.331 4.801 4.470 0.001 0.000 0.279 65 S C -0.149 174.461 174.600 0.016 0.000 1.341 65 S CA -0.384 57.822 58.200 0.011 0.000 1.043 65 S CB 0.477 63.685 63.200 0.013 0.000 0.887 65 S HN 0.584 nan 8.310 nan 0.000 0.516 66 L N 3.966 125.203 121.223 0.022 0.000 2.418 66 L HA 0.382 4.722 4.340 0.001 0.000 0.265 66 L C -1.414 175.478 176.870 0.037 0.000 1.143 66 L CA -1.558 53.302 54.840 0.033 0.000 0.809 66 L CB 0.059 42.147 42.059 0.047 0.000 1.124 66 L HN 0.478 nan 8.230 nan 0.000 0.456 67 P HA 0.165 nan 4.420 nan 0.000 0.279 67 P C -1.022 176.306 177.300 0.046 0.000 1.276 67 P CA -0.881 62.240 63.100 0.036 0.000 0.801 67 P CB 0.680 32.401 31.700 0.034 0.000 1.127 68 R N 0.915 121.434 120.500 0.032 0.000 2.570 68 R HA 0.283 4.623 4.340 0.001 0.000 0.277 68 R C -0.561 175.763 176.300 0.040 0.000 1.039 68 R CA 0.431 56.546 56.100 0.024 0.000 1.065 68 R CB -0.053 30.250 30.300 0.005 0.000 0.964 68 R HN 0.465 nan 8.270 nan 0.000 0.428 69 M N 3.910 123.535 119.600 0.041 0.000 2.433 69 M HA 0.280 4.760 4.480 0.001 0.000 0.290 69 M C -1.397 174.865 176.300 -0.064 0.000 1.173 69 M CA -1.053 54.298 55.300 0.085 0.000 0.905 69 M CB 2.729 35.492 32.600 0.273 0.000 1.692 69 M HN 0.274 nan 8.290 nan 0.000 0.462 70 V N 3.532 123.424 119.914 -0.036 0.000 2.357 70 V HA 0.640 4.760 4.120 0.001 0.000 0.284 70 V C -1.235 174.831 176.094 -0.046 0.000 1.018 70 V CA -0.504 61.704 62.300 -0.153 0.000 0.841 70 V CB 0.654 32.433 31.823 -0.073 0.000 0.991 70 V HN 0.812 nan 8.190 nan 0.000 0.437 71 Y N 3.402 123.705 120.300 0.005 0.000 2.638 71 Y HA 0.835 5.385 4.550 0.000 0.000 0.335 71 Y C -2.984 172.916 175.900 0.000 0.000 1.155 71 Y CA -3.410 54.691 58.100 0.002 0.000 1.046 71 Y CB 0.078 38.542 38.460 0.007 0.000 1.303 71 Y HN 0.415 nan 8.280 nan 0.000 0.460 72 P HA 0.081 nan 4.420 nan 0.000 0.265 72 P C -0.887 176.531 177.300 0.198 0.000 1.193 72 P CA -0.207 62.976 63.100 0.137 0.000 0.765 72 P CB 0.617 32.375 31.700 0.097 0.000 0.823 73 Q N 4.438 124.293 119.800 0.092 0.000 2.311 73 Q HA 0.118 4.458 4.340 0.001 0.000 0.272 73 Q C -1.859 174.199 176.000 0.097 0.000 1.012 73 Q CA -1.569 54.292 55.803 0.096 0.000 0.891 73 Q CB 0.276 29.035 28.738 0.035 0.000 1.201 73 Q HN 0.333 nan 8.270 nan 0.000 0.391 74 P HA 0.086 nan 4.420 nan 0.000 0.271 74 P C -1.220 176.108 177.300 0.046 0.000 1.218 74 P CA 0.026 63.169 63.100 0.070 0.000 0.780 74 P CB 0.659 32.401 31.700 0.070 0.000 0.901 75 K N 2.355 122.773 120.400 0.030 0.000 2.347 75 K HA 0.170 4.490 4.320 0.001 0.000 0.262 75 K C 1.239 177.849 176.600 0.017 0.000 1.052 75 K CA -0.694 55.605 56.287 0.021 0.000 0.946 75 K CB 1.357 33.865 32.500 0.013 0.000 1.220 75 K HN 0.126 nan 8.250 nan 0.000 0.450 76 V N 2.623 122.548 119.914 0.019 0.000 2.380 76 V HA -0.235 3.886 4.120 0.001 0.000 0.251 76 V C 1.658 177.759 176.094 0.012 0.000 1.063 76 V CA 1.683 63.993 62.300 0.017 0.000 1.055 76 V CB -0.347 31.486 31.823 0.017 0.000 0.657 76 V HN 0.587 nan 8.190 nan 0.000 0.455 77 L N -0.613 120.615 121.223 0.009 0.000 2.685 77 L HA 0.203 4.543 4.340 0.001 0.000 0.233 77 L C 0.193 177.064 176.870 0.001 0.000 1.173 77 L CA 0.164 55.007 54.840 0.005 0.000 0.961 77 L CB 0.010 42.072 42.059 0.004 0.000 1.217 77 L HN 0.193 nan 8.230 nan 0.000 0.478 78 T N 1.833 116.388 114.554 0.001 0.000 2.934 78 T HA 0.313 4.664 4.350 0.001 0.000 0.328 78 T C -2.352 172.344 174.700 -0.005 0.000 1.068 78 T CA -1.037 61.060 62.100 -0.004 0.000 1.018 78 T CB 1.655 70.520 68.868 -0.004 0.000 1.009 78 T HN -0.060 nan 8.240 nan 0.000 0.471 79 P HA 0.148 nan 4.420 nan 0.000 0.269 79 P C 0.672 177.959 177.300 -0.021 0.000 1.209 79 P CA -0.341 62.751 63.100 -0.013 0.000 0.776 79 P CB 0.785 32.474 31.700 -0.019 0.000 0.876 80 C N 2.245 121.534 119.300 -0.018 0.000 2.413 80 C HA -0.058 4.402 4.460 0.001 0.000 0.277 80 C C 1.337 176.297 174.990 -0.051 0.000 1.228 80 C CA 0.735 59.739 59.018 -0.024 0.000 1.731 80 C CB -0.913 26.825 27.740 -0.004 0.000 2.042 80 C HN 0.541 nan 8.230 nan 0.000 0.468 81 R N -0.126 120.331 120.500 -0.072 0.000 2.673 81 R HA 0.303 4.644 4.340 0.001 0.000 0.281 81 R C -0.327 175.907 176.300 -0.111 0.000 0.991 81 R CA -0.338 55.689 56.100 -0.122 0.000 0.896 81 R CB 1.166 31.337 30.300 -0.215 0.000 1.201 81 R HN 0.341 nan 8.270 nan 0.000 0.457 82 K N 0.512 120.848 120.400 -0.107 0.000 2.374 82 K HA 0.033 4.353 4.320 0.001 0.000 0.202 82 K C 0.242 176.784 176.600 -0.096 0.000 1.040 82 K CA 0.232 56.470 56.287 -0.082 0.000 1.085 82 K CB 0.687 33.152 32.500 -0.057 0.000 0.873 82 K HN 0.500 nan 8.250 nan 0.000 0.539 83 D N 0.231 120.543 120.400 -0.148 0.000 2.389 83 D HA -0.025 4.615 4.640 0.001 0.000 0.206 83 D C 0.668 176.840 176.300 -0.213 0.000 1.055 83 D CA 0.109 54.016 54.000 -0.155 0.000 0.856 83 D CB 0.252 40.956 40.800 -0.160 0.000 0.957 83 D HN -0.003 nan 8.370 nan 0.000 0.509 84 V N -2.490 117.238 119.914 -0.310 0.000 3.159 84 V HA 0.545 4.665 4.120 0.001 0.000 0.308 84 V C -0.911 175.065 176.094 -0.196 0.000 1.190 84 V CA -1.504 60.573 62.300 -0.371 0.000 1.037 84 V CB 2.099 33.275 31.823 -1.078 0.000 1.060 84 V HN -0.017 nan 8.190 nan 0.000 0.437 85 L N 3.023 124.245 121.223 -0.000 0.000 2.360 85 L HA 0.571 4.911 4.340 0.001 0.000 0.276 85 L C 0.859 177.845 176.870 0.194 0.000 1.121 85 L CA 0.787 55.692 54.840 0.108 0.000 0.845 85 L CB 1.531 43.712 42.059 0.203 0.000 1.143 85 L HN 0.923 nan 8.230 nan 0.000 0.452 86 V N 3.453 123.445 119.914 0.130 0.000 3.528 86 V HA 0.414 4.534 4.120 0.001 0.000 0.294 86 V C 0.107 176.274 176.094 0.122 0.000 1.404 86 V CA 0.161 62.582 62.300 0.200 0.000 1.065 86 V CB 0.315 32.221 31.823 0.139 0.000 0.904 86 V HN 0.490 nan 8.190 nan 0.000 0.435 87 V N 1.289 121.242 119.914 0.064 0.000 2.891 87 V HA 0.652 4.773 4.120 0.001 0.000 0.304 87 V C 0.175 176.223 176.094 -0.076 0.000 1.171 87 V CA 0.490 62.781 62.300 -0.016 0.000 0.943 87 V CB 2.394 34.209 31.823 -0.013 0.000 1.037 87 V HN 0.671 nan 8.190 nan 0.000 0.427 88 T N 4.303 118.705 114.554 -0.253 0.000 2.788 88 T HA 0.456 4.806 4.350 0.001 0.000 0.287 88 T C -1.726 172.724 174.700 -0.417 0.000 1.007 88 T CA -1.055 60.755 62.100 -0.483 0.000 1.005 88 T CB 1.258 69.308 68.868 -1.364 0.000 1.012 88 T HN 0.590 nan 8.240 nan 0.000 0.530 89 P HA 0.075 nan 4.420 nan 0.000 0.234 89 P C 0.363 177.739 177.300 0.126 0.000 1.167 89 P CA 0.619 63.709 63.100 -0.016 0.000 0.763 89 P CB -0.362 31.408 31.700 0.117 0.000 0.835 90 W N -1.147 120.215 121.300 0.104 0.000 3.067 90 W HA 0.538 5.198 4.660 0.000 0.000 0.417 90 W C 0.021 176.592 176.519 0.085 0.000 1.029 90 W CA -0.722 56.672 57.345 0.082 0.000 1.992 90 W CB -1.018 28.490 29.460 0.079 0.000 1.122 90 W HN -0.346 nan 8.180 nan 0.000 0.681 91 L N 0.683 121.874 121.223 -0.054 0.000 3.717 91 L HA -0.264 4.077 4.340 0.001 0.000 0.414 91 L C 0.576 177.419 176.870 -0.045 0.000 1.228 91 L CA 0.623 55.441 54.840 -0.037 0.000 0.918 91 L CB -2.121 39.968 42.059 0.050 0.000 1.865 91 L HN 0.417 nan 8.230 nan 0.000 0.922 92 A N -0.434 122.264 122.820 -0.205 0.000 2.290 92 A HA 0.783 5.104 4.320 0.001 0.000 0.310 92 A C -2.130 175.401 177.584 -0.088 0.000 1.202 92 A CA -1.415 50.582 52.037 -0.068 0.000 0.837 92 A CB 0.629 19.640 19.000 0.018 0.000 1.139 92 A HN 0.028 nan 8.150 nan 0.000 0.509 93 P HA 0.275 nan 4.420 nan 0.000 0.271 93 P C -0.803 176.470 177.300 -0.044 0.000 1.218 93 P CA 0.207 63.297 63.100 -0.016 0.000 0.780 93 P CB 0.465 32.165 31.700 -0.001 0.000 0.901 94 I N 2.026 122.592 120.570 -0.007 0.000 2.355 94 I HA 0.162 4.332 4.170 0.001 0.000 0.288 94 I C -0.257 175.835 176.117 -0.041 0.000 0.999 94 I CA -1.028 60.230 61.300 -0.069 0.000 1.163 94 I CB 1.424 39.438 38.000 0.023 0.000 1.316 94 I HN -0.028 nan 8.210 nan 0.000 0.454 95 V N 6.179 125.962 119.914 -0.218 0.000 2.397 95 V HA 0.083 4.203 4.120 0.001 0.000 0.262 95 V C -0.586 175.464 176.094 -0.073 0.000 1.047 95 V CA -0.098 62.133 62.300 -0.116 0.000 1.003 95 V CB -0.821 30.805 31.823 -0.327 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.958 123.376 121.300 0.196 0.000 2.781 96 W HA 0.585 5.245 4.660 0.001 0.000 0.345 96 W C 0.194 176.818 176.519 0.176 0.000 1.085 96 W CA -0.998 56.446 57.345 0.164 0.000 1.198 96 W CB 1.140 30.634 29.460 0.056 0.000 1.423 96 W HN 0.434 nan 8.180 nan 0.000 0.532 97 E N 0.653 121.059 120.200 0.344 0.000 2.414 97 E HA 0.367 4.718 4.350 0.001 0.000 0.263 97 E C 1.044 177.624 176.600 -0.033 0.000 1.000 97 E CA 1.876 58.307 56.400 0.052 0.000 0.914 97 E CB 0.488 30.211 29.700 0.038 0.000 0.948 97 E HN 0.685 nan 8.360 nan 0.000 0.444 98 G N 2.775 111.428 108.800 -0.244 0.000 2.213 98 G HA2 -0.317 3.643 3.960 0.001 0.000 0.226 98 G HA3 -0.317 3.643 3.960 0.001 0.000 0.226 98 G C 0.949 175.779 174.900 -0.118 0.000 0.992 98 G CA 0.770 45.770 45.100 -0.167 0.000 0.632 98 G HN 0.841 nan 8.290 nan 0.000 0.511 99 T N -1.303 113.222 114.554 -0.048 0.000 3.057 99 T HA 0.557 4.908 4.350 0.001 0.000 0.254 99 T C 0.710 175.489 174.700 0.133 0.000 1.094 99 T CA 0.937 63.093 62.100 0.094 0.000 1.088 99 T CB -0.133 68.884 68.868 0.248 0.000 0.934 99 T HN 1.326 nan 8.240 nan 0.000 0.497 100 F N -0.076 119.881 119.950 0.012 0.000 2.577 100 F HA 0.711 5.238 4.527 0.001 0.000 0.318 100 F C -0.787 174.985 175.800 -0.047 0.000 1.065 100 F CA -1.891 56.097 58.000 -0.018 0.000 0.929 100 F CB 1.098 40.090 39.000 -0.013 0.000 1.237 100 F HN -0.213 nan 8.300 nan 0.000 0.468 101 N N 2.815 121.576 118.700 0.102 0.000 2.485 101 N HA 0.156 4.896 4.740 0.001 0.000 0.243 101 N C 0.339 175.919 175.510 0.116 0.000 0.987 101 N CA -0.289 52.753 53.050 -0.014 0.000 0.940 101 N CB 1.308 39.700 38.487 -0.158 0.000 1.122 101 N HN 0.943 nan 8.380 nan 0.000 0.509 102 I N 3.352 124.020 120.570 0.163 0.000 2.454 102 I HA -0.172 3.999 4.170 0.001 0.000 0.254 102 I C 1.273 177.447 176.117 0.096 0.000 1.156 102 I CA 1.272 62.685 61.300 0.189 0.000 1.433 102 I CB 0.099 38.162 38.000 0.106 0.000 1.082 102 I HN 0.492 nan 8.210 nan 0.000 0.432 103 D N 0.412 120.838 120.400 0.043 0.000 2.117 103 D HA -0.156 4.484 4.640 0.001 0.000 0.197 103 D C 2.305 178.628 176.300 0.039 0.000 0.987 103 D CA 1.681 55.706 54.000 0.042 0.000 0.829 103 D CB -0.184 40.636 40.800 0.034 0.000 0.961 103 D HN 0.393 nan 8.370 nan 0.000 0.460 104 I N 0.698 121.256 120.570 -0.020 0.000 2.202 104 I HA -0.226 3.944 4.170 0.001 0.000 0.242 104 I C 2.491 178.639 176.117 0.051 0.000 1.091 104 I CA 0.690 61.972 61.300 -0.030 0.000 1.368 104 I CB -0.191 37.717 38.000 -0.154 0.000 1.058 104 I HN -0.053 nan 8.210 nan 0.000 0.410 105 L N 0.394 121.671 121.223 0.090 0.000 2.046 105 L HA -0.216 4.124 4.340 0.001 0.000 0.208 105 L C 2.345 179.379 176.870 0.274 0.000 1.077 105 L CA 1.194 56.143 54.840 0.182 0.000 0.747 105 L CB -0.774 41.364 42.059 0.132 0.000 0.896 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 N N -0.210 118.617 118.700 0.212 0.000 2.104 106 N HA -0.182 4.558 4.740 0.001 0.000 0.190 106 N C 1.785 177.451 175.510 0.260 0.000 1.024 106 N CA 1.107 54.331 53.050 0.291 0.000 0.853 106 N CB -0.129 38.481 38.487 0.205 0.000 1.008 106 N HN 0.336 nan 8.380 nan 0.000 0.424 107 E N 1.213 121.504 120.200 0.153 0.000 2.051 107 E HA -0.165 4.186 4.350 0.001 0.000 0.192 107 E C 1.940 178.595 176.600 0.092 0.000 0.991 107 E CA 0.924 57.386 56.400 0.104 0.000 0.799 107 E CB -0.204 29.538 29.700 0.071 0.000 0.748 107 E HN 0.532 nan 8.360 nan 0.000 0.449 108 Q N -0.518 119.320 119.800 0.065 0.000 2.096 108 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 108 Q C 2.111 178.038 176.000 -0.122 0.000 0.982 108 Q CA 1.425 57.189 55.803 -0.065 0.000 0.850 108 Q CB -0.232 28.405 28.738 -0.168 0.000 0.901 108 Q HN 0.244 nan 8.270 nan 0.000 0.422 109 F N -0.001 119.978 119.950 0.050 0.000 2.293 109 F HA -0.045 4.483 4.527 0.000 0.000 0.297 109 F C 2.406 178.291 175.800 0.143 0.000 1.089 109 F CA 0.546 58.579 58.000 0.055 0.000 1.377 109 F CB 0.107 39.054 39.000 -0.089 0.000 1.051 109 F HN -0.086 nan 8.300 nan 0.000 0.511 110 R N 0.471 121.178 120.500 0.345 0.000 2.092 110 R HA -0.026 4.314 4.340 0.001 0.000 0.231 110 R C 2.184 178.555 176.300 0.118 0.000 1.119 110 R CA 0.894 57.122 56.100 0.214 0.000 0.970 110 R CB -1.104 29.249 30.300 0.089 0.000 0.864 110 R HN 0.331 nan 8.270 nan 0.000 0.440 111 L N 1.050 122.322 121.223 0.082 0.000 2.353 111 L HA -0.144 4.196 4.340 0.001 0.000 0.220 111 L C 1.712 178.605 176.870 0.038 0.000 1.133 111 L CA 1.055 55.920 54.840 0.042 0.000 0.798 111 L CB -0.169 41.901 42.059 0.019 0.000 0.922 111 L HN 0.108 nan 8.230 nan 0.000 0.445 112 Q N -0.569 119.262 119.800 0.052 0.000 2.247 112 Q HA 0.025 4.365 4.340 0.001 0.000 0.204 112 Q C 0.044 176.101 176.000 0.096 0.000 0.872 112 Q CA -0.151 55.684 55.803 0.052 0.000 0.951 112 Q CB 0.124 28.877 28.738 0.024 0.000 1.099 112 Q HN 0.338 nan 8.270 nan 0.000 0.501 113 N N 1.798 120.566 118.700 0.113 0.000 2.686 113 N HA -0.138 4.603 4.740 0.001 0.000 0.261 113 N C -1.214 174.389 175.510 0.155 0.000 1.001 113 N CA 0.661 53.783 53.050 0.120 0.000 0.764 113 N CB -0.850 37.684 38.487 0.078 0.000 0.898 113 N HN 0.031 nan 8.380 nan 0.000 0.544 114 T N 1.543 116.233 114.554 0.226 0.000 2.901 114 T HA 0.234 4.585 4.350 0.001 0.000 0.301 114 T C 0.377 175.201 174.700 0.207 0.000 1.012 114 T CA 0.247 62.505 62.100 0.263 0.000 1.135 114 T CB 0.724 69.812 68.868 0.367 0.000 0.936 114 T HN 0.266 nan 8.240 nan 0.000 0.539 115 T N 4.691 119.364 114.554 0.198 0.000 2.792 115 T HA 0.499 4.850 4.350 0.001 0.000 0.280 115 T C -0.333 174.480 174.700 0.188 0.000 0.990 115 T CA -0.689 61.510 62.100 0.165 0.000 0.960 115 T CB 0.617 69.582 68.868 0.162 0.000 0.939 115 T HN 0.295 nan 8.240 nan 0.000 0.439 116 I N 2.977 123.630 120.570 0.139 0.000 2.362 116 I HA 0.444 4.614 4.170 0.001 0.000 0.289 116 I C 0.895 177.126 176.117 0.190 0.000 0.994 116 I CA -0.782 60.612 61.300 0.156 0.000 1.158 116 I CB 1.019 39.040 38.000 0.034 0.000 1.315 116 I HN 0.717 nan 8.210 nan 0.000 0.451 117 G N 6.036 114.962 108.800 0.210 0.000 2.356 117 G HA2 0.531 4.491 3.960 0.001 0.000 0.298 117 G HA3 0.531 4.491 3.960 0.001 0.000 0.298 117 G C -1.148 173.864 174.900 0.187 0.000 1.145 117 G CA -0.312 44.948 45.100 0.266 0.000 0.850 117 G HN 0.444 nan 8.290 nan 0.000 0.487 118 L N 2.618 123.950 121.223 0.183 0.000 2.343 118 L HA 0.633 4.974 4.340 0.001 0.000 0.278 118 L C 0.458 177.455 176.870 0.213 0.000 0.996 118 L CA -0.510 54.378 54.840 0.079 0.000 0.831 118 L CB 1.774 43.747 42.059 -0.144 0.000 1.232 118 L HN 0.621 nan 8.230 nan 0.000 0.413 119 T N 2.757 117.387 114.554 0.128 0.000 2.859 119 T HA 0.830 5.180 4.350 0.001 0.000 0.281 119 T C -0.340 174.443 174.700 0.138 0.000 1.005 119 T CA -0.360 61.875 62.100 0.226 0.000 1.025 119 T CB 1.535 70.526 68.868 0.205 0.000 0.977 119 T HN 0.852 nan 8.240 nan 0.000 0.458 120 V N -0.022 120.012 119.914 0.199 0.000 2.971 120 V HA 0.800 4.920 4.120 0.001 0.000 0.309 120 V C -1.528 174.687 176.094 0.200 0.000 1.130 120 V CA -1.356 60.973 62.300 0.048 0.000 0.964 120 V CB 1.741 33.394 31.823 -0.283 0.000 1.029 120 V HN 0.855 nan 8.190 nan 0.000 0.427 121 F N 2.742 122.663 119.950 -0.048 0.000 2.402 121 F HA 0.852 5.379 4.527 0.000 0.000 0.355 121 F C 0.498 176.260 175.800 -0.063 0.000 1.123 121 F CA -0.233 57.761 58.000 -0.011 0.000 1.021 121 F CB 1.689 40.640 39.000 -0.081 0.000 1.160 121 F HN 0.961 nan 8.300 nan 0.000 0.451 122 A N 7.183 129.967 122.820 -0.060 0.000 2.483 122 A HA 0.695 5.015 4.320 0.001 0.000 0.308 122 A C -1.148 176.464 177.584 0.046 0.000 1.291 122 A CA -0.479 51.577 52.037 0.031 0.000 0.774 122 A CB -0.030 18.983 19.000 0.020 0.000 1.134 122 A HN 0.476 nan 8.150 nan 0.000 0.471 123 I N 1.847 122.504 120.570 0.146 0.000 2.562 123 I HA 0.410 4.580 4.170 0.001 0.000 0.301 123 I C 0.840 177.088 176.117 0.218 0.000 1.003 123 I CA -0.367 61.020 61.300 0.146 0.000 1.127 123 I CB 1.242 39.344 38.000 0.171 0.000 1.304 123 I HN 0.921 nan 8.210 nan 0.000 0.446 124 K N 3.167 123.646 120.400 0.132 0.000 1.824 124 K HA -0.317 4.004 4.320 0.001 0.000 0.120 124 K C 1.135 177.791 176.600 0.093 0.000 1.268 124 K CA 1.795 58.145 56.287 0.105 0.000 0.420 124 K CB -0.817 31.754 32.500 0.119 0.000 0.586 124 K HN 0.520 nan 8.250 nan 0.000 0.907 125 K N 0.218 120.648 120.400 0.050 0.000 2.360 125 K HA -0.123 4.198 4.320 0.001 0.000 0.201 125 K C 1.941 178.527 176.600 -0.023 0.000 1.046 125 K CA 1.628 57.891 56.287 -0.040 0.000 0.945 125 K CB -0.195 32.232 32.500 -0.122 0.000 0.750 125 K HN 0.292 nan 8.250 nan 0.000 0.464 126 Y N 0.278 120.684 120.300 0.175 0.000 2.639 126 Y HA -0.145 4.406 4.550 0.000 0.000 0.297 126 Y C 2.014 178.063 175.900 0.248 0.000 1.151 126 Y CA 0.395 58.686 58.100 0.319 0.000 1.335 126 Y CB -0.182 38.389 38.460 0.185 0.000 0.994 126 Y HN -0.065 nan 8.280 nan 0.000 0.548 127 V N -2.954 117.084 119.914 0.206 0.000 2.913 127 V HA -0.143 3.977 4.120 0.001 0.000 0.260 127 V C 2.137 178.263 176.094 0.053 0.000 1.098 127 V CA 1.361 63.725 62.300 0.107 0.000 1.121 127 V CB -1.141 30.706 31.823 0.040 0.000 0.714 127 V HN 0.284 nan 8.190 nan 0.000 0.487 128 A N -0.204 122.597 122.820 -0.033 0.000 2.121 128 A HA 0.109 4.429 4.320 0.001 0.000 0.218 128 A C 1.774 179.202 177.584 -0.260 0.000 1.154 128 A CA 1.400 53.314 52.037 -0.205 0.000 0.679 128 A CB -0.810 17.964 19.000 -0.377 0.000 0.795 128 A HN 0.610 nan 8.150 nan 0.000 0.458 129 F N -0.763 119.212 119.950 0.040 0.000 2.776 129 F HA 0.200 4.727 4.527 0.000 0.000 0.300 129 F C 1.725 177.583 175.800 0.098 0.000 1.116 129 F CA 0.063 58.106 58.000 0.071 0.000 1.375 129 F CB -0.161 38.898 39.000 0.099 0.000 1.109 129 F HN 0.088 nan 8.300 nan 0.000 0.585 130 L N 0.269 121.615 121.223 0.206 0.000 2.046 130 L HA -0.257 4.083 4.340 0.001 0.000 0.208 130 L C 2.638 179.612 176.870 0.172 0.000 1.077 130 L CA 1.542 56.479 54.840 0.162 0.000 0.747 130 L CB -0.532 41.566 42.059 0.066 0.000 0.896 130 L HN 0.104 nan 8.230 nan 0.000 0.432 131 K N 0.315 120.775 120.400 0.101 0.000 2.001 131 K HA -0.267 4.053 4.320 0.001 0.000 0.214 131 K C 2.169 178.833 176.600 0.108 0.000 1.050 131 K CA 1.851 58.181 56.287 0.071 0.000 0.934 131 K CB -0.239 32.279 32.500 0.029 0.000 0.718 131 K HN 0.072 nan 8.250 nan 0.000 0.443 132 L N 0.765 122.072 121.223 0.140 0.000 2.083 132 L HA -0.102 4.238 4.340 0.001 0.000 0.209 132 L C 2.062 179.062 176.870 0.217 0.000 1.083 132 L CA 1.499 56.433 54.840 0.156 0.000 0.752 132 L CB -0.647 41.508 42.059 0.160 0.000 0.899 132 L HN 0.285 nan 8.230 nan 0.000 0.433 133 F N -0.294 119.742 119.950 0.143 0.000 2.046 133 F HA -0.251 4.276 4.527 0.000 0.000 0.297 133 F C 2.063 177.969 175.800 0.177 0.000 1.123 133 F CA 2.079 60.195 58.000 0.193 0.000 1.199 133 F CB -0.335 38.763 39.000 0.163 0.000 0.972 133 F HN 0.030 nan 8.300 nan 0.000 0.474 134 L N 0.042 121.380 121.223 0.192 0.000 2.056 134 L HA -0.186 4.154 4.340 0.001 0.000 0.207 134 L C 2.389 179.197 176.870 -0.103 0.000 1.078 134 L CA 1.637 56.422 54.840 -0.091 0.000 0.749 134 L CB -0.822 41.150 42.059 -0.144 0.000 0.901 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 E N -0.253 119.940 120.200 -0.011 0.000 2.077 135 E HA -0.199 4.151 4.350 0.001 0.000 0.193 135 E C 2.160 178.773 176.600 0.021 0.000 0.989 135 E CA 1.876 58.277 56.400 0.001 0.000 0.800 135 E CB -0.149 29.568 29.700 0.028 0.000 0.746 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 T N -0.928 113.675 114.554 0.082 0.000 2.904 136 T HA 0.064 4.414 4.350 0.001 0.000 0.267 136 T C 2.084 176.857 174.700 0.122 0.000 1.059 136 T CA 0.778 62.994 62.100 0.193 0.000 1.137 136 T CB -0.066 68.994 68.868 0.321 0.000 0.879 136 T HN 0.140 nan 8.240 nan 0.000 0.467 137 A N 1.909 124.678 122.820 -0.084 0.000 1.933 137 A HA -0.067 4.253 4.320 0.001 0.000 0.218 137 A C 2.434 179.913 177.584 -0.175 0.000 1.175 137 A CA 1.267 53.008 52.037 -0.492 0.000 0.628 137 A CB -0.546 18.172 19.000 -0.469 0.000 0.814 137 A HN 0.395 nan 8.150 nan 0.000 0.444 138 E N 0.166 120.336 120.200 -0.049 0.000 2.204 138 E HA -0.153 4.197 4.350 0.001 0.000 0.195 138 E C 1.802 178.349 176.600 -0.088 0.000 0.990 138 E CA 1.209 57.605 56.400 -0.006 0.000 0.821 138 E CB -0.167 29.532 29.700 -0.002 0.000 0.750 138 E HN 0.681 nan 8.360 nan 0.000 0.477 139 K N -0.992 119.313 120.400 -0.158 0.000 2.262 139 K HA -0.003 4.317 4.320 0.001 0.000 0.200 139 K C 1.232 177.513 176.600 -0.531 0.000 1.049 139 K CA 0.728 56.801 56.287 -0.356 0.000 0.979 139 K CB 0.158 32.367 32.500 -0.486 0.000 0.773 139 K HN 0.205 nan 8.250 nan 0.000 0.474 140 H N -2.476 116.550 119.070 -0.075 0.000 3.440 140 H HA 0.148 4.704 4.556 0.001 0.000 0.259 140 H C -0.795 174.397 175.328 -0.227 0.000 1.120 140 H CA -0.521 55.477 56.048 -0.084 0.000 1.191 140 H CB 0.610 30.400 29.762 0.047 0.000 1.537 140 H HN -0.060 nan 8.280 nan 0.000 0.547 141 F N 2.862 122.538 119.950 -0.457 0.000 2.371 141 F HA 0.227 4.754 4.527 0.000 0.000 0.363 141 F C 0.246 175.848 175.800 -0.330 0.000 1.122 141 F CA -0.934 56.734 58.000 -0.553 0.000 1.129 141 F CB 0.495 38.923 39.000 -0.953 0.000 1.173 141 F HN 0.050 nan 8.300 nan 0.000 0.489 142 M N 4.751 123.840 119.600 -0.852 0.000 2.503 142 M HA -0.191 4.289 4.480 0.001 0.000 0.199 142 M C -0.400 175.787 176.300 -0.188 0.000 0.466 142 M CA 0.329 55.267 55.300 -0.603 0.000 0.510 142 M CB -2.888 29.193 32.600 -0.864 0.000 1.858 142 M HN 0.191 nan 8.290 nan 0.000 0.799 143 V N 0.642 120.476 119.914 -0.134 0.000 2.557 143 V HA 0.311 4.432 4.120 0.001 0.000 0.301 143 V C 1.707 177.771 176.094 -0.050 0.000 1.026 143 V CA 1.705 63.966 62.300 -0.065 0.000 1.137 143 V CB 0.577 32.372 31.823 -0.047 0.000 0.917 143 V HN 0.940 nan 8.190 nan 0.000 0.484 144 G N 3.816 112.555 108.800 -0.102 0.000 2.238 144 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 144 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 144 G C -0.047 174.638 174.900 -0.359 0.000 0.996 144 G CA 0.114 45.084 45.100 -0.217 0.000 0.632 144 G HN 0.787 nan 8.290 nan 0.000 0.503 145 H N 0.040 119.060 119.070 -0.083 0.000 2.595 145 H HA 0.736 5.292 4.556 0.000 0.000 0.346 145 H C 0.624 175.910 175.328 -0.069 0.000 1.181 145 H CA -0.717 55.287 56.048 -0.073 0.000 1.242 145 H CB 0.708 30.398 29.762 -0.120 0.000 1.652 145 H HN 0.152 nan 8.280 nan 0.000 0.548 146 R N 1.034 121.591 120.500 0.095 0.000 2.401 146 R HA 0.305 4.645 4.340 0.001 0.000 0.299 146 R C -1.045 175.270 176.300 0.026 0.000 1.064 146 R CA -0.192 55.934 56.100 0.043 0.000 1.000 146 R CB 0.426 30.765 30.300 0.066 0.000 0.973 146 R HN 0.222 nan 8.270 nan 0.000 0.438 147 V N 3.103 122.996 119.914 -0.035 0.000 2.656 147 V HA 0.227 4.348 4.120 0.001 0.000 0.307 147 V C -0.791 175.223 176.094 -0.134 0.000 1.051 147 V CA -0.764 61.478 62.300 -0.096 0.000 0.893 147 V CB 1.866 33.556 31.823 -0.221 0.000 0.999 147 V HN 0.779 nan 8.190 nan 0.000 0.426 148 H N 3.534 122.482 119.070 -0.204 0.000 2.800 148 H HA 0.537 5.093 4.556 0.000 0.000 0.322 148 H C -1.458 173.655 175.328 -0.358 0.000 0.979 148 H CA -0.573 55.318 56.048 -0.261 0.000 1.277 148 H CB 0.917 30.586 29.762 -0.155 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.869 124.172 120.300 0.006 0.000 2.304 149 Y HA 0.152 4.702 4.550 0.000 0.000 0.328 149 Y C -0.657 175.107 175.900 -0.228 0.000 1.123 149 Y CA -0.375 57.708 58.100 -0.028 0.000 1.218 149 Y CB 0.665 39.135 38.460 0.017 0.000 1.207 149 Y HN 0.563 nan 8.280 nan 0.000 0.495 150 Y N 1.728 122.140 120.300 0.188 0.000 2.376 150 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 150 Y C -0.691 175.127 175.900 -0.137 0.000 0.970 150 Y CA -1.076 56.984 58.100 -0.067 0.000 1.248 150 Y CB 1.180 39.613 38.460 -0.046 0.000 1.117 150 Y HN 0.251 nan 8.280 nan 0.000 0.476 151 V N 5.270 125.097 119.914 -0.145 0.000 2.333 151 V HA 0.269 4.389 4.120 0.001 0.000 0.274 151 V C -0.536 175.345 176.094 -0.354 0.000 1.028 151 V CA -0.797 61.416 62.300 -0.147 0.000 0.851 151 V CB 0.056 31.815 31.823 -0.107 0.000 1.000 151 V HN 0.484 nan 8.190 nan 0.000 0.456 152 F N 3.418 123.220 119.950 -0.247 0.000 2.404 152 F HA 0.605 5.132 4.527 0.001 0.000 0.358 152 F C 0.640 176.084 175.800 -0.594 0.000 1.120 152 F CA 0.102 57.810 58.000 -0.485 0.000 1.144 152 F CB 1.660 40.204 39.000 -0.760 0.000 1.133 152 F HN 0.457 nan 8.300 nan 0.000 0.495 153 T N 1.279 115.670 114.554 -0.272 0.000 2.868 153 T HA 0.215 4.566 4.350 0.001 0.000 0.306 153 T C 0.021 174.643 174.700 -0.129 0.000 1.224 153 T CA -0.745 61.232 62.100 -0.205 0.000 1.012 153 T CB 1.240 70.034 68.868 -0.123 0.000 1.221 153 T HN 0.622 nan 8.240 nan 0.000 0.499 154 D N 1.498 121.853 120.400 -0.075 0.000 2.349 154 D HA 0.076 4.716 4.640 0.001 0.000 0.214 154 D C 0.301 176.589 176.300 -0.020 0.000 1.063 154 D CA 0.181 54.163 54.000 -0.030 0.000 0.847 154 D CB 0.331 41.134 40.800 0.004 0.000 0.933 154 D HN 0.553 nan 8.370 nan 0.000 0.513 155 Q N 0.351 120.133 119.800 -0.028 0.000 3.075 155 Q HA 0.252 4.592 4.340 0.001 0.000 0.318 155 Q C -2.140 173.841 176.000 -0.032 0.000 0.907 155 Q CA -1.575 54.215 55.803 -0.021 0.000 0.882 155 Q CB 1.986 30.718 28.738 -0.010 0.000 1.386 155 Q HN -0.025 nan 8.270 nan 0.000 0.408 156 P HA -0.264 nan 4.420 nan 0.000 0.216 156 P C 1.031 178.310 177.300 -0.035 0.000 1.154 156 P CA 1.538 64.611 63.100 -0.044 0.000 0.865 156 P CB 0.312 31.988 31.700 -0.040 0.000 0.789 157 A N -0.611 122.194 122.820 -0.026 0.000 2.121 157 A HA 0.068 4.388 4.320 0.001 0.000 0.218 157 A C 2.097 179.668 177.584 -0.022 0.000 1.154 157 A CA 1.514 53.538 52.037 -0.022 0.000 0.679 157 A CB -1.214 17.776 19.000 -0.017 0.000 0.795 157 A HN 0.219 nan 8.150 nan 0.000 0.458 158 A N -0.631 122.176 122.820 -0.022 0.000 2.275 158 A HA 0.440 4.761 4.320 0.001 0.000 0.212 158 A C 0.669 178.240 177.584 -0.022 0.000 1.201 158 A CA -0.025 51.999 52.037 -0.021 0.000 0.843 158 A CB -0.272 18.718 19.000 -0.017 0.000 0.873 158 A HN 0.193 nan 8.150 nan 0.000 0.492 159 V N 3.585 123.483 119.914 -0.027 0.000 2.529 159 V HA 0.135 4.255 4.120 0.001 0.000 0.292 159 V C -1.648 174.429 176.094 -0.027 0.000 1.028 159 V CA -1.196 61.086 62.300 -0.030 0.000 1.074 159 V CB 0.406 32.203 31.823 -0.043 0.000 0.958 159 V HN 0.441 nan 8.190 nan 0.000 0.481 160 P HA 0.114 nan 4.420 nan 0.000 0.272 160 P C -0.500 176.783 177.300 -0.028 0.000 1.223 160 P CA -0.634 62.453 63.100 -0.021 0.000 0.784 160 P CB 0.707 32.399 31.700 -0.013 0.000 0.923 161 R N 2.739 123.224 120.500 -0.025 0.000 2.248 161 R HA 0.270 4.610 4.340 0.001 0.000 0.337 161 R C -1.251 175.032 176.300 -0.027 0.000 1.106 161 R CA -0.284 55.800 56.100 -0.026 0.000 0.959 161 R CB -0.685 29.603 30.300 -0.021 0.000 1.075 161 R HN 0.255 nan 8.270 nan 0.000 0.480 162 V N 4.181 124.072 119.914 -0.038 0.000 2.472 162 V HA 0.244 4.364 4.120 0.001 0.000 0.290 162 V C 0.315 176.389 176.094 -0.034 0.000 1.037 162 V CA -0.613 61.662 62.300 -0.041 0.000 0.908 162 V CB 1.995 33.776 31.823 -0.070 0.000 0.985 162 V HN 0.671 nan 8.190 nan 0.000 0.454 163 T N 6.904 121.445 114.554 -0.023 0.000 2.814 163 T HA 0.500 4.851 4.350 0.001 0.000 0.297 163 T C -0.156 174.540 174.700 -0.006 0.000 0.956 163 T CA -0.035 62.057 62.100 -0.014 0.000 1.123 163 T CB 0.061 68.922 68.868 -0.011 0.000 0.902 163 T HN 0.341 nan 8.240 nan 0.000 0.528 164 L N 2.311 123.538 121.223 0.006 0.000 2.331 164 L HA 0.661 5.002 4.340 0.001 0.000 0.275 164 L C 1.202 178.084 176.870 0.021 0.000 1.022 164 L CA -1.238 53.623 54.840 0.035 0.000 0.812 164 L CB 1.141 43.242 42.059 0.071 0.000 1.257 164 L HN 0.693 nan 8.230 nan 0.000 0.435 165 G N 0.037 108.852 108.800 0.025 0.000 2.634 165 G HA2 0.224 4.185 3.960 0.001 0.000 0.255 165 G HA3 0.224 4.185 3.960 0.001 0.000 0.255 165 G C -0.067 174.832 174.900 -0.002 0.000 1.205 165 G CA -0.240 44.862 45.100 0.004 0.000 0.884 165 G HN 0.525 nan 8.290 nan 0.000 0.549 166 T N -1.072 113.475 114.554 -0.012 0.000 2.932 166 T HA 0.384 4.735 4.350 0.001 0.000 0.312 166 T C 1.645 176.332 174.700 -0.022 0.000 1.071 166 T CA 1.785 63.875 62.100 -0.017 0.000 1.128 166 T CB 0.002 68.858 68.868 -0.019 0.000 0.984 166 T HN 2.039 nan 8.240 nan 0.000 0.549 167 G N 3.719 112.504 108.800 -0.025 0.000 2.162 167 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 167 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 167 G C 0.073 174.950 174.900 -0.039 0.000 0.976 167 G CA 0.381 45.464 45.100 -0.028 0.000 0.655 167 G HN 0.858 nan 8.290 nan 0.000 0.533 168 R N 0.168 120.646 120.500 -0.038 0.000 2.534 168 R HA 0.628 4.969 4.340 0.001 0.000 0.301 168 R C 0.093 176.365 176.300 -0.047 0.000 0.961 168 R CA -0.626 55.446 56.100 -0.046 0.000 0.871 168 R CB 1.470 31.777 30.300 0.012 0.000 1.170 168 R HN 0.588 nan 8.270 nan 0.000 0.446 169 Q N 2.484 122.213 119.800 -0.118 0.000 2.495 169 Q HA 0.666 5.006 4.340 0.001 0.000 0.287 169 Q C -1.527 174.430 176.000 -0.073 0.000 1.078 169 Q CA -1.109 54.596 55.803 -0.163 0.000 0.793 169 Q CB 2.475 30.988 28.738 -0.375 0.000 1.459 169 Q HN 0.513 nan 8.270 nan 0.000 0.422 170 L N 0.727 121.927 121.223 -0.038 0.000 2.410 170 L HA 0.664 5.004 4.340 0.001 0.000 0.270 170 L C -1.516 175.348 176.870 -0.009 0.000 0.983 170 L CA -0.334 54.537 54.840 0.053 0.000 0.822 170 L CB 2.576 44.672 42.059 0.061 0.000 1.285 170 L HN 0.822 nan 8.230 nan 0.000 0.409 171 S N 3.023 118.720 115.700 -0.005 0.000 2.473 171 S HA 0.627 5.098 4.470 0.001 0.000 0.307 171 S C -0.799 173.736 174.600 -0.109 0.000 1.094 171 S CA -0.524 57.667 58.200 -0.015 0.000 1.070 171 S CB 1.971 65.212 63.200 0.068 0.000 1.019 171 S HN 0.372 nan 8.310 nan 0.000 0.480 172 V N 4.653 124.501 119.914 -0.110 0.000 2.394 172 V HA 0.456 4.576 4.120 0.001 0.000 0.282 172 V C -0.827 175.140 176.094 -0.212 0.000 1.031 172 V CA -0.678 61.523 62.300 -0.166 0.000 0.881 172 V CB 1.159 32.919 31.823 -0.106 0.000 0.982 172 V HN 0.627 nan 8.190 nan 0.000 0.451 173 L N 4.315 125.320 121.223 -0.363 0.000 2.319 173 L HA 0.527 4.868 4.340 0.001 0.000 0.281 173 L C 0.150 176.897 176.870 -0.205 0.000 1.005 173 L CA -0.215 54.415 54.840 -0.351 0.000 0.828 173 L CB 1.337 42.938 42.059 -0.763 0.000 1.227 173 L HN 0.739 nan 8.230 nan 0.000 0.415 174 E N 1.582 121.729 120.200 -0.089 0.000 2.390 174 E HA 0.501 4.852 4.350 0.001 0.000 0.261 174 E C -1.028 175.573 176.600 0.002 0.000 1.076 174 E CA -0.174 56.197 56.400 -0.048 0.000 0.905 174 E CB 1.632 31.319 29.700 -0.022 0.000 0.984 174 E HN 0.371 nan 8.360 nan 0.000 0.427 175 V N 2.944 122.857 119.914 -0.002 0.000 3.103 175 V HA 0.560 4.680 4.120 0.001 0.000 0.311 175 V C -0.699 175.422 176.094 0.046 0.000 1.322 175 V CA -0.573 61.753 62.300 0.043 0.000 1.063 175 V CB 1.984 33.819 31.823 0.021 0.000 1.090 175 V HN 1.008 nan 8.190 nan 0.000 0.462 196 C N 5.533 124.314 119.300 -0.866 0.000 2.369 196 C HA 0.438 4.898 4.460 0.001 0.000 0.322 196 C C 1.275 175.743 174.990 -0.870 0.000 1.258 196 C CA -0.288 58.364 59.018 -0.610 0.000 1.487 196 C CB 0.831 28.331 27.740 -0.400 0.000 2.165 196 C HN 1.008 nan 8.230 nan 0.000 0.483 197 E N 1.666 121.595 120.200 -0.452 0.000 2.267 197 E HA -0.233 4.117 4.350 0.001 0.000 0.197 197 E C 1.923 178.370 176.600 -0.255 0.000 0.998 197 E CA 0.924 57.143 56.400 -0.300 0.000 0.830 197 E CB 0.080 29.745 29.700 -0.058 0.000 0.751 197 E HN 0.610 nan 8.360 nan 0.000 0.491 198 R N 1.046 121.386 120.500 -0.268 0.000 2.235 198 R HA -0.066 4.274 4.340 0.001 0.000 0.213 198 R C 2.253 178.434 176.300 -0.198 0.000 1.059 198 R CA 0.554 56.551 56.100 -0.171 0.000 0.997 198 R CB 0.044 30.257 30.300 -0.145 0.000 0.884 198 R HN 0.015 nan 8.270 nan 0.000 0.462 199 R N -0.278 119.981 120.500 -0.402 0.000 2.075 199 R HA -0.114 4.227 4.340 0.001 0.000 0.232 199 R C 1.700 177.932 176.300 -0.114 0.000 1.126 199 R CA 1.461 57.351 56.100 -0.349 0.000 0.963 199 R CB -0.304 29.588 30.300 -0.679 0.000 0.858 199 R HN 0.244 nan 8.270 nan 0.000 0.435 200 F N 0.670 120.547 119.950 -0.123 0.000 2.126 200 F HA -0.257 4.270 4.527 0.000 0.000 0.299 200 F C 1.995 177.778 175.800 -0.030 0.000 1.096 200 F CA 0.341 58.304 58.000 -0.061 0.000 1.255 200 F CB -0.112 38.845 39.000 -0.072 0.000 0.997 200 F HN 0.061 nan 8.300 nan 0.000 0.479 201 L N -0.055 121.257 121.223 0.148 0.000 2.131 201 L HA -0.219 4.121 4.340 0.001 0.000 0.210 201 L C 2.394 179.299 176.870 0.059 0.000 1.092 201 L CA 1.912 56.794 54.840 0.070 0.000 0.759 201 L CB -1.108 40.966 42.059 0.024 0.000 0.903 201 L HN 0.115 nan 8.230 nan 0.000 0.435 202 S N -2.555 113.182 115.700 0.062 0.000 2.517 202 S HA 0.091 4.561 4.470 0.001 0.000 0.214 202 S C 1.483 176.148 174.600 0.109 0.000 0.991 202 S CA -0.059 58.178 58.200 0.062 0.000 0.906 202 S CB -0.011 63.209 63.200 0.033 0.000 0.789 202 S HN 0.526 nan 8.310 nan 0.000 0.513 203 E N 0.957 121.258 120.200 0.169 0.000 2.372 203 E HA 0.215 4.565 4.350 0.001 0.000 0.201 203 E C 0.454 177.207 176.600 0.254 0.000 0.938 203 E CA 0.380 56.927 56.400 0.244 0.000 0.944 203 E CB 1.064 30.976 29.700 0.353 0.000 0.937 203 E HN 0.538 nan 8.360 nan 0.000 0.495 204 V N -1.787 118.257 119.914 0.217 0.000 3.130 204 V HA 0.345 4.465 4.120 0.001 0.000 0.310 204 V C -0.309 175.835 176.094 0.082 0.000 1.158 204 V CA -0.856 61.551 62.300 0.179 0.000 1.029 204 V CB 2.277 34.225 31.823 0.209 0.000 1.057 204 V HN -0.198 nan 8.190 nan 0.000 0.436 205 D N -0.306 120.131 120.400 0.063 0.000 2.323 205 D HA 0.183 4.823 4.640 0.001 0.000 0.218 205 D C -0.412 175.681 176.300 -0.345 0.000 0.973 205 D CA 1.613 55.544 54.000 -0.115 0.000 0.890 205 D CB 0.435 41.212 40.800 -0.039 0.000 1.011 205 D HN 0.644 nan 8.370 nan 0.000 0.499 206 Y N -0.277 120.055 120.300 0.055 0.000 2.545 206 Y HA 0.507 5.058 4.550 0.001 0.000 0.348 206 Y C -0.220 175.677 175.900 -0.004 0.000 1.002 206 Y CA -0.846 57.276 58.100 0.038 0.000 1.039 206 Y CB 2.154 40.651 38.460 0.061 0.000 1.271 206 Y HN -0.334 nan 8.280 nan 0.000 0.467 207 L N 2.552 123.840 121.223 0.109 0.000 2.365 207 L HA 0.740 5.080 4.340 0.001 0.000 0.273 207 L C -1.316 175.548 176.870 -0.009 0.000 1.000 207 L CA -1.083 53.723 54.840 -0.057 0.000 0.819 207 L CB 1.952 43.846 42.059 -0.274 0.000 1.284 207 L HN 0.346 nan 8.230 nan 0.000 0.418 208 V N 1.883 121.796 119.914 -0.002 0.000 2.444 208 V HA 0.339 4.459 4.120 0.001 0.000 0.294 208 V C -0.609 175.365 176.094 -0.200 0.000 1.022 208 V CA -0.591 61.724 62.300 0.026 0.000 0.850 208 V CB 1.682 33.658 31.823 0.255 0.000 0.992 208 V HN 0.821 nan 8.190 nan 0.000 0.426 209 C N 5.764 124.785 119.300 -0.465 0.000 2.281 209 C HA 0.842 5.303 4.460 0.001 0.000 0.323 209 C C 0.272 174.989 174.990 -0.455 0.000 1.270 209 C CA -0.826 57.856 59.018 -0.560 0.000 1.559 209 C CB 0.203 27.331 27.740 -1.021 0.000 2.239 209 C HN 0.792 nan 8.230 nan 0.000 0.488 210 V N -0.215 119.545 119.914 -0.256 0.000 3.158 210 V HA 0.710 4.830 4.120 0.001 0.000 0.311 210 V C -1.026 175.033 176.094 -0.059 0.000 1.181 210 V CA -0.544 61.667 62.300 -0.148 0.000 1.054 210 V CB 1.768 33.446 31.823 -0.242 0.000 1.085 210 V HN 0.595 nan 8.190 nan 0.000 0.446 211 D N 0.385 120.791 120.400 0.011 0.000 2.264 211 D HA 0.382 5.022 4.640 0.001 0.000 0.249 211 D C 0.653 176.848 176.300 -0.175 0.000 1.070 211 D CA -0.031 53.911 54.000 -0.097 0.000 0.912 211 D CB 2.166 42.901 40.800 -0.108 0.000 1.193 211 D HN 0.463 nan 8.370 nan 0.000 0.427 212 V N 1.322 121.045 119.914 -0.318 0.000 2.788 212 V HA -0.118 4.002 4.120 0.001 0.000 0.251 212 V C 0.454 176.413 176.094 -0.224 0.000 1.068 212 V CA 0.948 62.978 62.300 -0.449 0.000 1.090 212 V CB -0.210 31.414 31.823 -0.332 0.000 0.710 212 V HN 0.522 nan 8.190 nan 0.000 0.467 213 D N 1.005 121.178 120.400 -0.377 0.000 2.885 213 D HA 0.144 4.784 4.640 0.001 0.000 0.234 213 D C 0.081 176.169 176.300 -0.353 0.000 1.129 213 D CA 0.201 53.775 54.000 -0.710 0.000 0.991 213 D CB -0.045 40.069 40.800 -1.144 0.000 1.137 213 D HN 0.288 nan 8.370 nan 0.000 0.459 214 M N 0.446 119.960 119.600 -0.144 0.000 2.755 214 M HA 0.411 4.891 4.480 0.001 0.000 0.273 214 M C -0.661 175.584 176.300 -0.091 0.000 1.278 214 M CA -0.584 54.528 55.300 -0.314 0.000 0.819 214 M CB 2.414 34.486 32.600 -0.879 0.000 1.694 214 M HN 0.228 nan 8.290 nan 0.000 0.460 215 E N 0.332 120.352 120.200 -0.299 0.000 2.343 215 E HA 0.626 4.976 4.350 0.001 0.000 0.278 215 E C -1.893 174.645 176.600 -0.104 0.000 0.910 215 E CA -0.643 55.720 56.400 -0.062 0.000 0.757 215 E CB 1.800 31.523 29.700 0.038 0.000 1.218 215 E HN 0.328 nan 8.360 nan 0.000 0.435 216 F N 1.508 121.553 119.950 0.159 0.000 2.412 216 F HA 0.396 4.923 4.527 0.001 0.000 0.348 216 F C 1.541 177.305 175.800 -0.059 0.000 1.102 216 F CA -0.305 57.791 58.000 0.159 0.000 1.196 216 F CB 1.186 40.287 39.000 0.169 0.000 1.144 216 F HN 0.495 nan 8.300 nan 0.000 0.541 217 R N 0.184 120.613 120.500 -0.117 0.000 2.469 217 R HA 0.165 4.506 4.340 0.001 0.000 0.250 217 R C -0.515 175.426 176.300 -0.598 0.000 0.909 217 R CA 0.022 55.948 56.100 -0.290 0.000 1.050 217 R CB 0.573 30.781 30.300 -0.154 0.000 1.256 217 R HN 0.579 nan 8.270 nan 0.000 0.550 218 D N -1.271 118.772 120.400 -0.595 0.000 2.692 218 D HA 0.024 4.664 4.640 0.001 0.000 0.303 218 D C -1.430 174.853 176.300 -0.028 0.000 1.278 218 D CA -0.788 53.014 54.000 -0.330 0.000 0.852 218 D CB 1.011 41.751 40.800 -0.099 0.000 1.375 218 D HN -0.029 nan 8.370 nan 0.000 0.453 219 H N -0.122 119.005 119.070 0.095 0.000 3.125 219 H HA 0.316 4.872 4.556 0.000 0.000 0.310 219 H C -0.824 174.579 175.328 0.125 0.000 0.980 219 H CA 0.817 56.956 56.048 0.152 0.000 1.422 219 H CB 0.231 30.079 29.762 0.144 0.000 1.432 219 H HN -0.080 nan 8.280 nan 0.000 0.577 220 V N 6.300 126.001 119.914 -0.356 0.000 2.398 220 V HA 0.483 4.603 4.120 0.001 0.000 0.282 220 V C 0.651 176.391 176.094 -0.589 0.000 1.014 220 V CA 0.182 62.402 62.300 -0.134 0.000 0.838 220 V CB 1.216 33.253 31.823 0.357 0.000 1.018 220 V HN 1.040 nan 8.190 nan 0.000 0.432 221 G N 2.092 110.490 108.800 -0.670 0.000 3.251 221 G HA2 0.519 4.479 3.960 0.001 0.000 0.248 221 G HA3 0.519 4.479 3.960 0.001 0.000 0.248 221 G C 0.970 175.516 174.900 -0.589 0.000 1.320 221 G CA 0.214 44.938 45.100 -0.626 0.000 0.982 221 G HN 0.800 nan 8.290 nan 0.000 0.575 222 V N -0.455 119.067 119.914 -0.654 0.000 3.026 222 V HA -0.074 4.046 4.120 0.001 0.000 0.265 222 V C 2.254 177.810 176.094 -0.898 0.000 1.121 222 V CA 2.380 64.075 62.300 -1.008 0.000 1.142 222 V CB -0.709 30.323 31.823 -1.319 0.000 0.730 222 V HN 0.748 nan 8.190 nan 0.000 0.503 223 E N 2.784 122.592 120.200 -0.652 0.000 2.267 223 E HA -0.257 4.094 4.350 0.001 0.000 0.197 223 E C 1.981 178.165 176.600 -0.694 0.000 0.998 223 E CA 2.186 58.161 56.400 -0.707 0.000 0.830 223 E CB -0.691 28.241 29.700 -1.281 0.000 0.751 223 E HN 0.898 nan 8.360 nan 0.000 0.491 224 I N -1.607 118.504 120.570 -0.765 0.000 3.226 224 I HA 0.149 4.319 4.170 0.001 0.000 0.277 224 I C 0.877 176.500 176.117 -0.824 0.000 1.243 224 I CA -0.287 60.459 61.300 -0.923 0.000 1.459 224 I CB -0.080 37.242 38.000 -1.132 0.000 1.093 224 I HN -0.170 nan 8.210 nan 0.000 0.453 225 L N 2.144 122.923 121.223 -0.740 0.000 2.416 225 L HA 0.387 4.728 4.340 0.001 0.000 0.272 225 L C 0.291 177.004 176.870 -0.262 0.000 1.161 225 L CA 0.461 54.894 54.840 -0.678 0.000 0.845 225 L CB 0.684 41.965 42.059 -1.297 0.000 1.119 225 L HN 0.280 nan 8.230 nan 0.000 0.464 226 T N 1.978 116.552 114.554 0.034 0.000 2.676 226 T HA 0.226 4.577 4.350 0.001 0.000 0.308 226 T C -2.373 172.572 174.700 0.409 0.000 1.740 226 T CA -0.683 61.569 62.100 0.253 0.000 0.982 226 T CB 1.377 70.344 68.868 0.164 0.000 1.724 226 T HN 0.182 nan 8.240 nan 0.000 0.497 227 P HA 0.133 nan 4.420 nan 0.000 0.215 227 P C -0.281 177.135 177.300 0.194 0.000 1.153 227 P CA 0.788 64.028 63.100 0.233 0.000 0.853 227 P CB 0.164 31.959 31.700 0.158 0.000 0.788 228 L N -1.326 120.013 121.223 0.194 0.000 2.543 228 L HA 0.513 4.853 4.340 0.001 0.000 0.265 228 L C -1.526 175.447 176.870 0.171 0.000 0.945 228 L CA -1.204 53.708 54.840 0.119 0.000 0.869 228 L CB 1.038 43.151 42.059 0.090 0.000 1.294 228 L HN -0.142 nan 8.230 nan 0.000 0.405 229 F N 2.344 122.324 119.950 0.050 0.000 2.599 229 F HA 1.025 5.553 4.527 0.000 0.000 0.311 229 F C -0.119 175.666 175.800 -0.025 0.000 1.076 229 F CA -0.524 57.469 58.000 -0.011 0.000 0.937 229 F CB 1.616 40.565 39.000 -0.086 0.000 1.282 229 F HN 0.639 nan 8.300 nan 0.000 0.460 230 G N 0.191 109.079 108.800 0.148 0.000 2.630 230 G HA2 0.624 4.584 3.960 0.001 0.000 0.296 230 G HA3 0.624 4.584 3.960 0.001 0.000 0.296 230 G C -1.820 173.224 174.900 0.240 0.000 1.285 230 G CA -1.111 44.019 45.100 0.050 0.000 0.958 230 G HN 0.771 nan 8.290 nan 0.000 0.479 231 T N 0.988 115.698 114.554 0.259 0.000 2.841 231 T HA 0.418 4.769 4.350 0.001 0.000 0.283 231 T C 0.121 174.924 174.700 0.171 0.000 1.000 231 T CA -0.372 61.790 62.100 0.105 0.000 0.977 231 T CB 1.375 70.238 68.868 -0.008 0.000 0.979 231 T HN 0.345 nan 8.240 nan 0.000 0.446 232 L N 3.453 124.696 121.223 0.034 0.000 2.500 232 L HA 0.187 4.528 4.340 0.001 0.000 0.272 232 L C 0.920 177.912 176.870 0.204 0.000 1.149 232 L CA -0.433 54.439 54.840 0.054 0.000 0.897 232 L CB -0.190 41.851 42.059 -0.030 0.000 1.178 232 L HN 0.731 nan 8.230 nan 0.000 0.473 233 H N 6.079 125.261 119.070 0.187 0.000 3.034 233 H HA -0.019 4.537 4.556 0.001 0.000 0.324 233 H C -1.574 173.949 175.328 0.325 0.000 1.015 233 H CA -0.833 55.381 56.048 0.277 0.000 1.429 233 H CB 1.044 31.075 29.762 0.450 0.000 1.429 233 H HN 0.371 nan 8.280 nan 0.000 0.585 234 P HA -0.103 nan 4.420 nan 0.000 0.218 234 P C 1.141 178.636 177.300 0.324 0.000 1.148 234 P CA 1.760 64.991 63.100 0.219 0.000 0.822 234 P CB 0.226 31.703 31.700 -0.371 0.000 0.784 235 G N -2.909 106.123 108.800 0.387 0.000 2.985 235 G HA2 -0.031 3.930 3.960 0.001 0.000 0.209 235 G HA3 -0.031 3.930 3.960 0.001 0.000 0.209 235 G C 0.518 175.137 174.900 -0.468 0.000 1.165 235 G CA 0.067 45.102 45.100 -0.109 0.000 0.776 235 G HN 0.205 nan 8.290 nan 0.000 0.541 236 F N -0.858 119.165 119.950 0.121 0.000 2.746 236 F HA 0.191 4.718 4.527 0.000 0.000 0.320 236 F C 1.745 177.679 175.800 0.224 0.000 1.097 236 F CA -1.286 56.756 58.000 0.070 0.000 1.195 236 F CB -0.070 38.865 39.000 -0.108 0.000 1.056 236 F HN 0.249 nan 8.300 nan 0.000 0.562 237 Y N -0.639 119.883 120.300 0.370 0.000 2.403 237 Y HA 0.103 4.654 4.550 0.001 0.000 0.291 237 Y C 1.764 177.882 175.900 0.363 0.000 1.143 237 Y CA 1.222 59.541 58.100 0.365 0.000 1.257 237 Y CB -0.986 37.677 38.460 0.338 0.000 0.984 237 Y HN -0.001 nan 8.280 nan 0.000 0.550 238 G N -0.186 108.486 108.800 -0.213 0.000 3.277 238 G HA2 0.203 4.163 3.960 0.001 0.000 0.243 238 G HA3 0.203 4.163 3.960 0.001 0.000 0.243 238 G C -0.206 174.698 174.900 0.007 0.000 1.107 238 G CA -0.125 44.913 45.100 -0.104 0.000 0.771 238 G HN 0.268 nan 8.290 nan 0.000 0.544 239 S N 0.601 116.373 115.700 0.118 0.000 2.610 239 S HA 0.505 4.975 4.470 0.001 0.000 0.273 239 S C 0.631 175.181 174.600 -0.083 0.000 1.274 239 S CA -0.510 57.732 58.200 0.070 0.000 1.023 239 S CB 1.526 64.855 63.200 0.215 0.000 0.962 239 S HN 0.488 nan 8.310 nan 0.000 0.523 240 S N 1.359 116.926 115.700 -0.221 0.000 2.592 240 S HA 0.194 4.664 4.470 0.001 0.000 0.271 240 S C 1.265 175.385 174.600 -0.800 0.000 1.326 240 S CA -0.812 57.181 58.200 -0.345 0.000 1.024 240 S CB 0.560 63.635 63.200 -0.208 0.000 0.921 240 S HN 0.805 nan 8.310 nan 0.000 0.527 241 R N 1.632 121.597 120.500 -0.891 0.000 2.105 241 R HA -0.188 4.153 4.340 0.001 0.000 0.239 241 R C 1.707 177.625 176.300 -0.636 0.000 1.135 241 R CA 1.779 57.177 56.100 -1.170 0.000 0.967 241 R CB -0.933 29.131 30.300 -0.394 0.000 0.861 241 R HN 0.886 nan 8.270 nan 0.000 0.442 242 E N 1.163 121.155 120.200 -0.347 0.000 2.265 242 E HA -0.144 4.206 4.350 0.001 0.000 0.196 242 E C 1.761 178.266 176.600 -0.158 0.000 0.996 242 E CA 1.175 57.470 56.400 -0.175 0.000 0.832 242 E CB -0.105 29.530 29.700 -0.109 0.000 0.756 242 E HN 0.552 nan 8.360 nan 0.000 0.491 243 A N 1.253 123.937 122.820 -0.226 0.000 2.132 243 A HA 0.152 4.472 4.320 0.001 0.000 0.213 243 A C 0.779 178.383 177.584 0.034 0.000 1.154 243 A CA -0.416 51.575 52.037 -0.077 0.000 0.753 243 A CB -0.450 18.521 19.000 -0.050 0.000 0.826 243 A HN 0.188 nan 8.150 nan 0.000 0.469 244 F N 1.258 121.051 119.950 -0.262 0.000 2.602 244 F HA 0.051 4.578 4.527 0.001 0.000 0.367 244 F C 1.467 176.857 175.800 -0.684 0.000 1.126 244 F CA 0.368 57.945 58.000 -0.706 0.000 1.321 244 F CB 0.739 39.110 39.000 -1.048 0.000 1.094 244 F HN 0.157 nan 8.300 nan 0.000 0.594 245 T N 0.985 115.043 114.554 -0.828 0.000 3.607 245 T HA 0.207 4.557 4.350 0.001 0.000 0.225 245 T C -0.216 174.533 174.700 0.081 0.000 0.904 245 T CA -0.364 61.554 62.100 -0.305 0.000 0.962 245 T CB -1.155 67.576 68.868 -0.228 0.000 1.221 245 T HN 0.350 nan 8.240 nan 0.000 0.641 246 Y N 0.746 121.134 120.300 0.147 0.000 2.296 246 Y HA 0.300 4.850 4.550 0.001 0.000 0.343 246 Y C 1.132 177.106 175.900 0.123 0.000 1.292 246 Y CA -1.401 56.811 58.100 0.188 0.000 1.490 246 Y CB 0.517 39.051 38.460 0.124 0.000 1.359 246 Y HN 0.246 nan 8.280 nan 0.000 0.599 247 E N 1.283 121.633 120.200 0.250 0.000 2.324 247 E HA 0.046 4.396 4.350 0.001 0.000 0.271 247 E C -0.083 176.633 176.600 0.194 0.000 1.028 247 E CA -0.111 56.372 56.400 0.138 0.000 0.890 247 E CB 0.562 30.279 29.700 0.030 0.000 1.004 247 E HN 0.390 nan 8.360 nan 0.000 0.431 248 R N 3.770 124.390 120.500 0.200 0.000 2.397 248 R HA 0.202 4.542 4.340 0.001 0.000 0.241 248 R C -0.065 176.425 176.300 0.317 0.000 0.914 248 R CA -0.028 56.241 56.100 0.282 0.000 1.071 248 R CB 0.065 30.476 30.300 0.185 0.000 1.116 248 R HN 0.394 nan 8.270 nan 0.000 0.524 249 R N 2.173 122.777 120.500 0.173 0.000 2.221 249 R HA 0.170 4.510 4.340 0.001 0.000 0.327 249 R C -1.523 174.652 176.300 -0.209 0.000 1.033 249 R CA -1.570 54.521 56.100 -0.014 0.000 0.887 249 R CB 0.971 31.256 30.300 -0.026 0.000 1.057 249 R HN -0.112 nan 8.270 nan 0.000 0.455 250 P HA -0.151 nan 4.420 nan 0.000 0.228 250 P C 0.177 177.255 177.300 -0.370 0.000 1.151 250 P CA 1.045 63.552 63.100 -0.988 0.000 0.770 250 P CB 0.487 31.639 31.700 -0.913 0.000 0.786 251 Q N -0.167 119.507 119.800 -0.210 0.000 2.297 251 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 251 Q C 1.308 177.278 176.000 -0.050 0.000 0.962 251 Q CA 0.505 56.244 55.803 -0.106 0.000 0.879 251 Q CB -0.533 28.159 28.738 -0.077 0.000 0.947 251 Q HN 0.163 nan 8.270 nan 0.000 0.462 252 S N -0.228 115.454 115.700 -0.030 0.000 2.554 252 S HA 0.083 4.553 4.470 0.001 0.000 0.278 252 S C 0.834 175.468 174.600 0.057 0.000 1.242 252 S CA -0.651 57.562 58.200 0.022 0.000 1.051 252 S CB 0.867 64.075 63.200 0.013 0.000 0.986 252 S HN 0.081 nan 8.310 nan 0.000 0.502 253 Q N 2.804 122.652 119.800 0.080 0.000 2.364 253 Q HA -0.008 4.332 4.340 0.001 0.000 0.207 253 Q C 1.857 177.891 176.000 0.056 0.000 0.970 253 Q CA 1.345 57.207 55.803 0.097 0.000 0.888 253 Q CB -0.540 28.287 28.738 0.149 0.000 0.951 253 Q HN 0.820 nan 8.270 nan 0.000 0.469 254 A N -0.271 122.503 122.820 -0.078 0.000 2.251 254 A HA -0.038 4.283 4.320 0.001 0.000 0.209 254 A C 0.404 177.941 177.584 -0.080 0.000 1.187 254 A CA -0.466 51.439 52.037 -0.220 0.000 0.823 254 A CB -0.470 18.159 19.000 -0.618 0.000 0.846 254 A HN 0.289 nan 8.150 nan 0.000 0.486 255 Y N 0.902 121.140 120.300 -0.104 0.000 2.881 255 Y HA 0.192 4.742 4.550 0.000 0.000 0.335 255 Y C -0.343 175.509 175.900 -0.081 0.000 1.263 255 Y CA 0.149 58.210 58.100 -0.066 0.000 1.572 255 Y CB -0.136 38.299 38.460 -0.041 0.000 1.237 255 Y HN 0.234 nan 8.280 nan 0.000 0.568 256 I N 9.617 129.787 120.570 -0.666 0.000 2.500 256 I HA 0.268 4.439 4.170 0.001 0.000 0.286 256 I C -2.303 173.436 176.117 -0.631 0.000 1.063 256 I CA -2.168 58.724 61.300 -0.679 0.000 1.062 256 I CB 2.103 39.767 38.000 -0.559 0.000 1.223 256 I HN 0.502 nan 8.210 nan 0.000 0.435 257 P HA 0.101 nan 4.420 nan 0.000 0.272 257 P C 0.110 177.377 177.300 -0.055 0.000 1.240 257 P CA -0.369 62.562 63.100 -0.281 0.000 0.791 257 P CB 1.327 32.929 31.700 -0.163 0.000 0.978 258 K N 0.698 121.109 120.400 0.018 0.000 2.280 258 K HA -0.135 4.185 4.320 0.001 0.000 0.202 258 K C 1.038 177.644 176.600 0.011 0.000 1.047 258 K CA 1.600 57.905 56.287 0.030 0.000 0.942 258 K CB -0.698 31.817 32.500 0.025 0.000 0.739 258 K HN 0.527 nan 8.250 nan 0.000 0.457 259 D N -0.792 119.609 120.400 0.001 0.000 2.358 259 D HA 0.027 4.667 4.640 0.001 0.000 0.224 259 D C -0.349 175.948 176.300 -0.005 0.000 1.123 259 D CA -0.036 53.961 54.000 -0.005 0.000 0.833 259 D CB -0.030 40.766 40.800 -0.005 0.000 0.946 259 D HN 0.106 nan 8.370 nan 0.000 0.505 260 E N -0.519 119.685 120.200 0.007 0.000 2.336 260 E HA 0.651 5.001 4.350 0.001 0.000 0.267 260 E C -0.422 176.247 176.600 0.115 0.000 0.906 260 E CA -1.251 55.152 56.400 0.005 0.000 0.781 260 E CB 2.279 31.932 29.700 -0.078 0.000 1.261 260 E HN 0.183 nan 8.360 nan 0.000 0.436 261 G N 1.563 110.426 108.800 0.105 0.000 2.764 261 G HA2 -0.090 3.870 3.960 0.001 0.000 0.678 261 G HA3 -0.090 3.870 3.960 0.001 0.000 0.678 261 G C -0.584 174.448 174.900 0.221 0.000 1.341 261 G CA -0.656 44.609 45.100 0.274 0.000 0.836 261 G HN 0.519 nan 8.290 nan 0.000 0.632 262 D N 0.174 120.670 120.400 0.160 0.000 2.468 262 D HA 0.280 4.921 4.640 0.001 0.000 0.243 262 D C 0.756 176.818 176.300 -0.397 0.000 0.994 262 D CA 1.276 55.183 54.000 -0.155 0.000 0.932 262 D CB 0.320 41.086 40.800 -0.057 0.000 1.078 262 D HN 0.347 nan 8.370 nan 0.000 0.473 263 F N -1.289 118.766 119.950 0.174 0.000 2.692 263 F HA 0.351 4.878 4.527 0.000 0.000 0.320 263 F C -0.929 174.450 175.800 -0.702 0.000 1.123 263 F CA -1.363 56.508 58.000 -0.215 0.000 0.961 263 F CB 1.574 40.289 39.000 -0.475 0.000 1.383 263 F HN -0.292 nan 8.300 nan 0.000 0.483 264 Y N 1.790 121.528 120.300 -0.936 0.000 2.417 264 Y HA 0.484 5.035 4.550 0.001 0.000 0.336 264 Y C -1.298 174.371 175.900 -0.384 0.000 0.961 264 Y CA -1.188 56.391 58.100 -0.869 0.000 1.215 264 Y CB 0.119 37.760 38.460 -1.365 0.000 1.120 264 Y HN 0.362 nan 8.280 nan 0.000 0.499 265 Y N 5.045 125.112 120.300 -0.389 0.000 2.335 265 Y HA 0.409 4.959 4.550 0.001 0.000 0.323 265 Y C -0.177 175.586 175.900 -0.229 0.000 1.224 265 Y CA -0.840 57.158 58.100 -0.171 0.000 1.241 265 Y CB 0.798 39.213 38.460 -0.075 0.000 1.235 265 Y HN 0.396 nan 8.280 nan 0.000 0.492 266 L N 1.566 122.893 121.223 0.174 0.000 2.349 266 L HA 0.259 4.599 4.340 0.001 0.000 0.275 266 L C 1.432 178.405 176.870 0.171 0.000 1.115 266 L CA 0.051 54.992 54.840 0.168 0.000 0.820 266 L CB 0.985 43.146 42.059 0.169 0.000 1.135 266 L HN 1.029 nan 8.230 nan 0.000 0.445 267 G N 1.679 110.564 108.800 0.142 0.000 2.484 267 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 267 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 267 G C 1.232 176.303 174.900 0.285 0.000 1.130 267 G CA 0.564 45.758 45.100 0.158 0.000 0.784 267 G HN 0.855 nan 8.290 nan 0.000 0.543 268 G N -0.749 108.194 108.800 0.238 0.000 3.026 268 G HA2 0.309 4.269 3.960 0.001 0.000 0.208 268 G HA3 0.309 4.269 3.960 0.001 0.000 0.208 268 G C -0.197 174.906 174.900 0.338 0.000 1.169 268 G CA -0.357 44.880 45.100 0.228 0.000 0.788 268 G HN 0.342 nan 8.290 nan 0.000 0.533 269 F N 0.918 121.013 119.950 0.241 0.000 3.240 269 F HA 0.452 4.979 4.527 0.000 0.000 0.370 269 F C -1.489 174.468 175.800 0.262 0.000 1.271 269 F CA -1.674 56.447 58.000 0.201 0.000 1.224 269 F CB 0.768 39.928 39.000 0.266 0.000 1.624 269 F HN 0.047 nan 8.300 nan 0.000 0.658 270 F N 3.090 123.265 119.950 0.375 0.000 2.745 270 F HA 1.025 5.553 4.527 0.001 0.000 0.316 270 F C -0.471 174.981 175.800 -0.579 0.000 1.155 270 F CA -0.579 57.307 58.000 -0.189 0.000 0.937 270 F CB 1.552 40.423 39.000 -0.213 0.000 1.361 270 F HN 0.540 nan 8.300 nan 0.000 0.472 271 G N -0.892 107.182 108.800 -1.210 0.000 2.325 271 G HA2 0.689 4.649 3.960 0.001 0.000 0.295 271 G HA3 0.689 4.649 3.960 0.001 0.000 0.295 271 G C -0.807 173.690 174.900 -0.671 0.000 1.274 271 G CA 0.092 44.645 45.100 -0.913 0.000 0.857 271 G HN 2.244 nan 8.290 nan 0.000 0.499 272 G N -1.304 107.445 108.800 -0.085 0.000 2.350 272 G HA2 0.589 4.549 3.960 0.001 0.000 0.276 272 G HA3 0.589 4.549 3.960 0.001 0.000 0.276 272 G C 0.140 175.195 174.900 0.258 0.000 1.313 272 G CA 0.767 45.983 45.100 0.192 0.000 0.903 272 G HN 2.205 nan 8.290 nan 0.000 0.490 273 S N -0.631 115.161 115.700 0.154 0.000 2.584 273 S HA 0.390 4.860 4.470 0.001 0.000 0.270 273 S C 1.629 176.187 174.600 -0.070 0.000 1.346 273 S CA 0.284 58.427 58.200 -0.095 0.000 1.018 273 S CB 1.460 64.585 63.200 -0.125 0.000 0.899 273 S HN 1.423 nan 8.310 nan 0.000 0.542 274 V N 1.885 121.734 119.914 -0.109 0.000 2.287 274 V HA -0.236 3.884 4.120 0.001 0.000 0.248 274 V C 2.937 179.007 176.094 -0.040 0.000 1.053 274 V CA 2.417 64.675 62.300 -0.070 0.000 1.027 274 V CB -1.332 30.472 31.823 -0.033 0.000 0.646 274 V HN 1.029 nan 8.190 nan 0.000 0.447 275 Q N -0.328 119.449 119.800 -0.039 0.000 2.061 275 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 275 Q C 2.277 178.263 176.000 -0.023 0.000 0.984 275 Q CA 1.953 57.742 55.803 -0.024 0.000 0.846 275 Q CB -0.094 28.631 28.738 -0.021 0.000 0.902 275 Q HN 0.608 nan 8.270 nan 0.000 0.421 276 E N -0.263 119.927 120.200 -0.017 0.000 2.106 276 E HA -0.115 4.235 4.350 0.001 0.000 0.192 276 E C 2.141 178.711 176.600 -0.051 0.000 0.984 276 E CA 0.999 57.394 56.400 -0.009 0.000 0.806 276 E CB -0.047 29.669 29.700 0.027 0.000 0.750 276 E HN 0.271 nan 8.360 nan 0.000 0.458 277 V N 1.646 121.530 119.914 -0.050 0.000 2.427 277 V HA -0.235 3.885 4.120 0.001 0.000 0.248 277 V C 2.347 178.393 176.094 -0.080 0.000 1.051 277 V CA 1.548 63.814 62.300 -0.056 0.000 1.048 277 V CB -0.452 31.337 31.823 -0.056 0.000 0.666 277 V HN 0.251 nan 8.190 nan 0.000 0.456 278 Q N -0.383 119.382 119.800 -0.059 0.000 2.119 278 Q HA -0.159 4.182 4.340 0.001 0.000 0.201 278 Q C 2.474 178.415 176.000 -0.099 0.000 0.972 278 Q CA 1.224 56.996 55.803 -0.052 0.000 0.847 278 Q CB -0.183 28.548 28.738 -0.010 0.000 0.903 278 Q HN 0.572 nan 8.270 nan 0.000 0.433 279 R N 0.616 121.054 120.500 -0.105 0.000 2.073 279 R HA -0.110 4.230 4.340 0.001 0.000 0.234 279 R C 2.386 178.505 176.300 -0.302 0.000 1.134 279 R CA 1.075 57.103 56.100 -0.121 0.000 0.952 279 R CB -0.369 29.902 30.300 -0.048 0.000 0.850 279 R HN 0.238 nan 8.270 nan 0.000 0.433 280 L N 0.787 121.709 121.223 -0.501 0.000 2.017 280 L HA -0.184 4.156 4.340 0.001 0.000 0.208 280 L C 2.357 178.832 176.870 -0.658 0.000 1.073 280 L CA 2.108 56.305 54.840 -1.071 0.000 0.745 280 L CB -0.511 41.002 42.059 -0.910 0.000 0.894 280 L HN 0.346 nan 8.230 nan 0.000 0.432 281 T N -2.956 111.384 114.554 -0.358 0.000 2.867 281 T HA -0.233 4.117 4.350 0.001 0.000 0.268 281 T C 1.973 176.574 174.700 -0.165 0.000 1.057 281 T CA 1.205 63.167 62.100 -0.231 0.000 1.136 281 T CB -0.415 68.378 68.868 -0.125 0.000 0.874 281 T HN 0.374 nan 8.240 nan 0.000 0.466 282 R N 1.236 121.646 120.500 -0.148 0.000 2.075 282 R HA 0.130 4.470 4.340 0.001 0.000 0.232 282 R C 2.730 178.997 176.300 -0.055 0.000 1.126 282 R CA 1.257 57.314 56.100 -0.072 0.000 0.963 282 R CB -0.723 29.541 30.300 -0.059 0.000 0.858 282 R HN 0.467 nan 8.270 nan 0.000 0.435 283 A N 0.188 122.936 122.820 -0.120 0.000 1.902 283 A HA -0.164 4.156 4.320 0.001 0.000 0.217 283 A C 2.418 179.965 177.584 -0.061 0.000 1.181 283 A CA 1.535 53.541 52.037 -0.051 0.000 0.623 283 A CB -0.863 18.151 19.000 0.024 0.000 0.818 283 A HN 0.582 nan 8.150 nan 0.000 0.443 284 C N -1.847 117.363 119.300 -0.151 0.000 2.440 284 C HA -0.033 4.427 4.460 0.001 0.000 0.278 284 C C 2.608 177.495 174.990 -0.171 0.000 1.295 284 C CA 1.175 60.103 59.018 -0.150 0.000 1.738 284 C CB -1.497 26.126 27.740 -0.195 0.000 1.987 284 C HN 0.823 nan 8.230 nan 0.000 0.492 285 H N 1.027 119.981 119.070 -0.193 0.000 2.353 285 H HA -0.138 4.418 4.556 0.001 0.000 0.300 285 H C 2.249 177.494 175.328 -0.138 0.000 1.090 285 H CA 1.906 57.854 56.048 -0.167 0.000 1.327 285 H CB -0.198 29.487 29.762 -0.128 0.000 1.383 285 H HN 0.531 nan 8.280 nan 0.000 0.508 286 Q N -0.612 119.124 119.800 -0.107 0.000 2.119 286 Q HA -0.052 4.288 4.340 0.001 0.000 0.201 286 Q C 2.511 178.430 176.000 -0.135 0.000 0.972 286 Q CA 1.019 56.747 55.803 -0.125 0.000 0.847 286 Q CB -0.033 28.687 28.738 -0.029 0.000 0.903 286 Q HN 0.592 nan 8.270 nan 0.000 0.433 287 A N 0.745 123.497 122.820 -0.114 0.000 1.930 287 A HA -0.137 4.183 4.320 0.001 0.000 0.217 287 A C 2.018 179.503 177.584 -0.166 0.000 1.175 287 A CA 1.143 53.144 52.037 -0.060 0.000 0.627 287 A CB -0.380 18.667 19.000 0.077 0.000 0.815 287 A HN 0.273 nan 8.150 nan 0.000 0.443 288 M N -1.266 118.094 119.600 -0.400 0.000 2.254 288 M HA -0.051 4.429 4.480 0.001 0.000 0.265 288 M C 2.237 178.398 176.300 -0.233 0.000 1.066 288 M CA 1.268 56.323 55.300 -0.409 0.000 1.123 288 M CB -0.415 31.907 32.600 -0.464 0.000 1.388 288 M HN 0.409 nan 8.290 nan 0.000 0.425 289 M N -0.550 118.886 119.600 -0.274 0.000 2.156 289 M HA -0.133 4.347 4.480 0.001 0.000 0.264 289 M C 2.162 178.396 176.300 -0.111 0.000 1.067 289 M CA 1.101 56.275 55.300 -0.211 0.000 1.131 289 M CB -0.426 32.018 32.600 -0.261 0.000 1.368 289 M HN 0.076 nan 8.290 nan 0.000 0.416 290 V N 0.546 120.407 119.914 -0.087 0.000 2.343 290 V HA -0.281 3.840 4.120 0.001 0.000 0.247 290 V C 1.703 177.786 176.094 -0.018 0.000 1.051 290 V CA 2.006 64.282 62.300 -0.039 0.000 1.036 290 V CB -0.740 31.073 31.823 -0.017 0.000 0.654 290 V HN 0.379 nan 8.190 nan 0.000 0.451 291 D N -0.632 119.768 120.400 -0.001 0.000 2.117 291 D HA -0.195 4.445 4.640 0.001 0.000 0.197 291 D C 2.204 178.506 176.300 0.002 0.000 0.987 291 D CA 1.491 55.508 54.000 0.027 0.000 0.829 291 D CB -0.214 40.642 40.800 0.094 0.000 0.961 291 D HN 0.523 nan 8.370 nan 0.000 0.460 292 Q N 0.126 119.914 119.800 -0.020 0.000 2.030 292 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 292 Q C 2.054 178.042 176.000 -0.020 0.000 0.986 292 Q CA 1.844 57.634 55.803 -0.022 0.000 0.843 292 Q CB -0.175 28.537 28.738 -0.044 0.000 0.904 292 Q HN 0.232 nan 8.270 nan 0.000 0.420 293 A N 0.902 123.705 122.820 -0.027 0.000 1.978 293 A HA -0.177 4.144 4.320 0.001 0.000 0.220 293 A C 1.544 179.119 177.584 -0.016 0.000 1.170 293 A CA 1.646 53.670 52.037 -0.022 0.000 0.636 293 A CB -0.442 18.542 19.000 -0.025 0.000 0.810 293 A HN 0.454 nan 8.150 nan 0.000 0.448 294 N N -0.551 118.141 118.700 -0.013 0.000 2.383 294 N HA 0.156 4.896 4.740 0.001 0.000 0.192 294 N C 0.965 176.469 175.510 -0.010 0.000 1.141 294 N CA 0.890 53.933 53.050 -0.012 0.000 0.851 294 N CB 0.148 38.628 38.487 -0.011 0.000 0.976 294 N HN 0.600 nan 8.380 nan 0.000 0.465 295 G N 1.475 110.270 108.800 -0.008 0.000 2.273 295 G HA2 -0.275 3.685 3.960 0.001 0.000 0.280 295 G HA3 -0.275 3.685 3.960 0.001 0.000 0.280 295 G C -0.096 174.801 174.900 -0.005 0.000 1.047 295 G CA 0.395 45.491 45.100 -0.007 0.000 0.869 295 G HN 0.435 nan 8.290 nan 0.000 0.502 296 I N -1.267 119.304 120.570 0.001 0.000 2.769 296 I HA 0.752 4.922 4.170 0.001 0.000 0.298 296 I C -1.144 174.985 176.117 0.021 0.000 1.128 296 I CA -1.390 59.912 61.300 0.003 0.000 1.031 296 I CB 2.175 40.174 38.000 -0.003 0.000 1.235 296 I HN 0.075 nan 8.210 nan 0.000 0.423 297 E N 5.373 125.581 120.200 0.015 0.000 2.241 297 E HA 0.660 5.010 4.350 0.001 0.000 0.263 297 E C -0.887 175.694 176.600 -0.032 0.000 0.882 297 E CA -0.564 55.859 56.400 0.037 0.000 0.769 297 E CB 1.882 31.621 29.700 0.064 0.000 1.185 297 E HN 0.719 nan 8.360 nan 0.000 0.415 298 A N 3.701 126.517 122.820 -0.008 0.000 2.561 298 A HA 0.034 4.354 4.320 0.001 0.000 0.234 298 A C 1.500 178.905 177.584 -0.298 0.000 1.055 298 A CA 0.421 52.389 52.037 -0.115 0.000 0.756 298 A CB 0.445 19.358 19.000 -0.144 0.000 0.986 298 A HN 0.873 nan 8.150 nan 0.000 0.505 299 V N 1.880 121.637 119.914 -0.263 0.000 2.277 299 V HA -0.239 3.882 4.120 0.001 0.000 0.253 299 V C 1.149 176.757 176.094 -0.810 0.000 1.067 299 V CA 2.406 64.434 62.300 -0.453 0.000 1.047 299 V CB -0.382 31.279 31.823 -0.269 0.000 0.649 299 V HN 0.876 nan 8.190 nan 0.000 0.447 300 W N -0.863 120.300 121.300 -0.228 0.000 2.570 300 W HA 0.447 5.107 4.660 0.000 0.000 0.410 300 W C 1.127 177.615 176.519 -0.052 0.000 0.889 300 W CA 0.018 57.290 57.345 -0.122 0.000 2.386 300 W CB -0.141 29.375 29.460 0.094 0.000 1.228 300 W HN 0.575 nan 8.180 nan 0.000 0.692 301 H N -0.604 118.581 119.070 0.192 0.000 1.452 301 H HA -0.403 4.153 4.556 0.000 0.000 0.090 301 H C 1.726 177.216 175.328 0.269 0.000 0.985 301 H CA 1.991 58.154 56.048 0.193 0.000 1.901 301 H CB -1.224 28.617 29.762 0.131 0.000 2.257 301 H HN 0.170 nan 8.280 nan 0.000 0.961 302 D N 0.726 121.330 120.400 0.340 0.000 2.149 302 D HA -0.181 4.460 4.640 0.001 0.000 0.198 302 D C 1.767 178.160 176.300 0.155 0.000 0.990 302 D CA 1.927 56.046 54.000 0.198 0.000 0.839 302 D CB -0.731 40.110 40.800 0.067 0.000 0.948 302 D HN 0.754 nan 8.370 nan 0.000 0.460 303 E N 0.392 120.702 120.200 0.183 0.000 2.153 303 E HA -0.149 4.202 4.350 0.001 0.000 0.194 303 E C 1.679 178.326 176.600 0.078 0.000 0.988 303 E CA 1.180 57.648 56.400 0.113 0.000 0.811 303 E CB 0.066 29.877 29.700 0.185 0.000 0.746 303 E HN 0.203 nan 8.360 nan 0.000 0.466 304 S N -0.317 115.470 115.700 0.144 0.000 2.368 304 S HA -0.136 4.334 4.470 0.001 0.000 0.224 304 S C 1.580 176.126 174.600 -0.090 0.000 1.029 304 S CA 1.301 59.532 58.200 0.053 0.000 0.988 304 S CB -0.351 62.847 63.200 -0.003 0.000 0.838 304 S HN 0.463 nan 8.310 nan 0.000 0.462 305 H N 0.690 119.766 119.070 0.010 0.000 2.395 305 H HA 0.091 4.647 4.556 0.001 0.000 0.299 305 H C 2.032 177.329 175.328 -0.052 0.000 1.070 305 H CA 1.067 57.103 56.048 -0.020 0.000 1.356 305 H CB -0.253 29.490 29.762 -0.031 0.000 1.401 305 H HN 0.173 nan 8.280 nan 0.000 0.524 306 L N 0.649 121.870 121.223 -0.003 0.000 2.046 306 L HA -0.164 4.177 4.340 0.001 0.000 0.208 306 L C 1.700 178.532 176.870 -0.063 0.000 1.077 306 L CA 1.676 56.438 54.840 -0.131 0.000 0.747 306 L CB -0.530 41.380 42.059 -0.247 0.000 0.896 306 L HN 0.260 nan 8.230 nan 0.000 0.432 307 N N -0.181 118.486 118.700 -0.054 0.000 2.188 307 N HA -0.212 4.528 4.740 0.001 0.000 0.184 307 N C 1.828 177.282 175.510 -0.094 0.000 1.018 307 N CA 1.293 54.326 53.050 -0.028 0.000 0.858 307 N CB -0.033 38.414 38.487 -0.068 0.000 0.989 307 N HN 0.285 nan 8.380 nan 0.000 0.426 308 K N 0.761 121.092 120.400 -0.115 0.000 2.057 308 K HA -0.129 4.191 4.320 0.001 0.000 0.206 308 K C 1.978 178.558 176.600 -0.033 0.000 1.050 308 K CA 0.979 57.189 56.287 -0.129 0.000 0.935 308 K CB -0.721 31.721 32.500 -0.097 0.000 0.715 308 K HN 0.152 nan 8.250 nan 0.000 0.439 309 Y N 0.772 121.029 120.300 -0.072 0.000 2.114 309 Y HA -0.113 4.437 4.550 0.000 0.000 0.284 309 Y C 1.566 177.468 175.900 0.003 0.000 1.143 309 Y CA 1.935 60.024 58.100 -0.018 0.000 1.135 309 Y CB -0.088 38.293 38.460 -0.132 0.000 0.980 309 Y HN 0.009 nan 8.280 nan 0.000 0.499 310 L N -0.353 120.875 121.223 0.009 0.000 2.376 310 L HA -0.140 4.201 4.340 0.001 0.000 0.219 310 L C 2.170 178.970 176.870 -0.117 0.000 1.133 310 L CA 0.467 55.233 54.840 -0.123 0.000 0.816 310 L CB -0.466 41.366 42.059 -0.379 0.000 0.933 310 L HN 0.340 nan 8.230 nan 0.000 0.449 311 L N -0.312 120.852 121.223 -0.098 0.000 2.072 311 L HA -0.077 4.264 4.340 0.001 0.000 0.205 311 L C 2.559 179.272 176.870 -0.263 0.000 1.079 311 L CA 1.622 56.376 54.840 -0.145 0.000 0.752 311 L CB -0.380 41.570 42.059 -0.182 0.000 0.906 311 L HN 0.058 nan 8.230 nan 0.000 0.436 312 R N -0.820 119.501 120.500 -0.298 0.000 2.246 312 R HA 0.138 4.479 4.340 0.001 0.000 0.199 312 R C -0.104 175.768 176.300 -0.713 0.000 0.984 312 R CA 0.352 56.175 56.100 -0.462 0.000 1.015 312 R CB -0.634 29.384 30.300 -0.470 0.000 0.930 312 R HN 0.508 nan 8.270 nan 0.000 0.475 313 H N 0.533 119.302 119.070 -0.502 0.000 2.854 313 H HA 0.248 4.804 4.556 0.001 0.000 0.275 313 H C -0.542 174.553 175.328 -0.389 0.000 1.198 313 H CA -0.732 55.033 56.048 -0.472 0.000 1.489 313 H CB 0.840 30.194 29.762 -0.680 0.000 1.519 313 H HN -0.355 nan 8.280 nan 0.000 0.503 314 K N 3.829 124.001 120.400 -0.380 0.000 2.484 314 K HA 0.074 4.394 4.320 0.001 0.000 0.280 314 K C -2.314 174.204 176.600 -0.136 0.000 1.013 314 K CA -1.403 54.554 56.287 -0.549 0.000 1.029 314 K CB 0.175 31.867 32.500 -1.347 0.000 0.902 314 K HN 0.459 nan 8.250 nan 0.000 0.481 315 P HA 0.020 nan 4.420 nan 0.000 0.271 315 P C 0.522 178.060 177.300 0.397 0.000 1.218 315 P CA -0.094 63.132 63.100 0.210 0.000 0.780 315 P CB 0.427 32.229 31.700 0.171 0.000 0.901 316 T N -1.248 113.475 114.554 0.281 0.000 3.113 316 T HA 0.128 4.479 4.350 0.001 0.000 0.256 316 T C 0.555 175.382 174.700 0.211 0.000 1.131 316 T CA 0.573 62.834 62.100 0.269 0.000 1.074 316 T CB -0.021 68.968 68.868 0.202 0.000 0.944 316 T HN 0.369 nan 8.240 nan 0.000 0.516 317 K N 0.248 120.768 120.400 0.201 0.000 2.546 317 K HA 0.630 4.950 4.320 0.001 0.000 0.264 317 K C -1.947 174.712 176.600 0.099 0.000 0.937 317 K CA -0.812 55.524 56.287 0.082 0.000 0.833 317 K CB 3.203 35.679 32.500 -0.040 0.000 1.378 317 K HN -0.105 nan 8.250 nan 0.000 0.432 318 V N 3.502 123.410 119.914 -0.011 0.000 2.487 318 V HA 0.408 4.528 4.120 0.001 0.000 0.298 318 V C -0.435 175.504 176.094 -0.258 0.000 1.028 318 V CA -0.940 61.340 62.300 -0.032 0.000 0.860 318 V CB 1.571 33.361 31.823 -0.054 0.000 0.991 318 V HN 0.563 nan 8.190 nan 0.000 0.427 319 L N 4.088 125.113 121.223 -0.329 0.000 2.326 319 L HA 0.471 4.812 4.340 0.001 0.000 0.278 319 L C 0.969 177.564 176.870 -0.457 0.000 1.092 319 L CA -0.090 54.408 54.840 -0.569 0.000 0.810 319 L CB 1.614 43.164 42.059 -0.848 0.000 1.153 319 L HN 0.845 nan 8.230 nan 0.000 0.439 320 S N 2.557 117.905 115.700 -0.586 0.000 2.608 320 S HA 0.225 4.695 4.470 0.001 0.000 0.261 320 S C -1.899 172.459 174.600 -0.403 0.000 1.314 320 S CA -1.028 56.635 58.200 -0.896 0.000 0.992 320 S CB 0.672 62.719 63.200 -1.922 0.000 0.935 320 S HN 0.446 nan 8.310 nan 0.000 0.564 321 P HA -0.010 nan 4.420 nan 0.000 0.231 321 P C 0.749 178.050 177.300 0.002 0.000 1.158 321 P CA 0.866 63.946 63.100 -0.032 0.000 0.763 321 P CB -0.126 31.603 31.700 0.049 0.000 0.805 322 E N -1.507 118.582 120.200 -0.185 0.000 2.209 322 E HA -0.203 4.147 4.350 0.001 0.000 0.196 322 E C 0.996 177.454 176.600 -0.237 0.000 0.993 322 E CA 1.075 57.323 56.400 -0.253 0.000 0.819 322 E CB -0.545 28.980 29.700 -0.293 0.000 0.745 322 E HN 0.446 nan 8.360 nan 0.000 0.477 323 Y N -0.264 120.011 120.300 -0.042 0.000 2.546 323 Y HA 0.215 4.766 4.550 0.000 0.000 0.287 323 Y C 0.653 176.765 175.900 0.354 0.000 1.158 323 Y CA 0.397 58.547 58.100 0.084 0.000 1.307 323 Y CB 0.571 38.890 38.460 -0.236 0.000 1.036 323 Y HN -0.064 nan 8.280 nan 0.000 0.532 324 L N 0.400 121.834 121.223 0.351 0.000 2.727 324 L HA 0.195 4.536 4.340 0.001 0.000 0.255 324 L C -1.669 175.339 176.870 0.230 0.000 0.983 324 L CA -0.292 54.749 54.840 0.335 0.000 0.945 324 L CB 0.784 43.069 42.059 0.375 0.000 1.242 324 L HN 0.133 nan 8.230 nan 0.000 0.449 325 W N 4.128 125.374 121.300 -0.090 0.000 2.902 325 W HA 0.454 5.114 4.660 0.000 0.000 0.346 325 W C -1.501 174.933 176.519 -0.142 0.000 1.139 325 W CA -0.385 56.889 57.345 -0.118 0.000 1.139 325 W CB 2.278 31.642 29.460 -0.160 0.000 1.439 325 W HN 0.372 nan 8.180 nan 0.000 0.558 326 D N 2.876 122.868 120.400 -0.681 0.000 2.389 326 D HA 0.070 4.711 4.640 0.001 0.000 0.256 326 D C 0.624 176.739 176.300 -0.308 0.000 1.239 326 D CA -0.101 53.671 54.000 -0.380 0.000 0.925 326 D CB 1.477 42.062 40.800 -0.359 0.000 1.145 326 D HN 0.521 nan 8.370 nan 0.000 0.542 327 Q N 2.384 122.209 119.800 0.042 0.000 2.170 327 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 327 Q C 1.641 177.704 176.000 0.104 0.000 0.976 327 Q CA 1.295 57.220 55.803 0.203 0.000 0.858 327 Q CB 0.335 29.175 28.738 0.170 0.000 0.907 327 Q HN 0.622 nan 8.270 nan 0.000 0.433 328 Q N -0.001 119.815 119.800 0.026 0.000 2.046 328 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 328 Q C 1.885 177.888 176.000 0.005 0.000 0.975 328 Q CA 1.251 57.068 55.803 0.023 0.000 0.836 328 Q CB -0.029 28.712 28.738 0.005 0.000 0.896 328 Q HN 0.469 nan 8.270 nan 0.000 0.428 329 L N -0.192 120.999 121.223 -0.055 0.000 2.270 329 L HA 0.008 4.349 4.340 0.001 0.000 0.210 329 L C 1.671 178.499 176.870 -0.070 0.000 1.104 329 L CA 0.478 55.273 54.840 -0.074 0.000 0.804 329 L CB 0.219 42.200 42.059 -0.131 0.000 0.937 329 L HN 0.300 nan 8.230 nan 0.000 0.450 330 L N -1.757 119.418 121.223 -0.080 0.000 2.966 330 L HA 0.376 4.716 4.340 0.001 0.000 0.262 330 L C 1.131 178.217 176.870 0.360 0.000 1.165 330 L CA 0.144 55.004 54.840 0.033 0.000 0.978 330 L CB 0.483 42.310 42.059 -0.386 0.000 1.337 330 L HN 0.279 nan 8.230 nan 0.000 0.563 331 G N 0.718 109.723 108.800 0.342 0.000 2.539 331 G HA2 -0.330 3.630 3.960 0.001 0.000 0.256 331 G HA3 -0.330 3.630 3.960 0.001 0.000 0.256 331 G C -1.150 174.083 174.900 0.555 0.000 1.233 331 G CA 0.111 45.444 45.100 0.388 0.000 0.936 331 G HN 0.182 nan 8.290 nan 0.000 0.571 332 W N 2.601 124.015 121.300 0.189 0.000 2.387 332 W HA 0.588 5.248 4.660 0.001 0.000 0.285 332 W C -2.239 174.276 176.519 -0.008 0.000 1.011 332 W CA -2.391 54.970 57.345 0.027 0.000 1.576 332 W CB -0.302 29.154 29.460 -0.006 0.000 1.540 332 W HN 0.571 nan 8.180 nan 0.000 0.383 333 P HA 0.220 nan 4.420 nan 0.000 0.270 333 P C 0.829 178.217 177.300 0.147 0.000 1.223 333 P CA 0.320 63.545 63.100 0.208 0.000 0.785 333 P CB 0.927 32.763 31.700 0.226 0.000 0.923 334 A N 1.600 124.459 122.820 0.066 0.000 1.972 334 A HA -0.136 4.185 4.320 0.001 0.000 0.219 334 A C 2.024 179.616 177.584 0.013 0.000 1.169 334 A CA 1.568 53.607 52.037 0.003 0.000 0.635 334 A CB -1.279 17.711 19.000 -0.017 0.000 0.810 334 A HN 0.453 nan 8.150 nan 0.000 0.446 335 V N -0.099 119.833 119.914 0.030 0.000 2.913 335 V HA 0.037 4.157 4.120 0.001 0.000 0.260 335 V C 0.558 176.668 176.094 0.026 0.000 1.098 335 V CA 0.876 63.167 62.300 -0.014 0.000 1.121 335 V CB -0.442 31.383 31.823 0.005 0.000 0.714 335 V HN 0.442 nan 8.190 nan 0.000 0.487 336 L N 0.918 122.167 121.223 0.044 0.000 2.272 336 L HA 0.426 4.766 4.340 0.001 0.000 0.284 336 L C 1.335 178.335 176.870 0.216 0.000 1.045 336 L CA -0.209 54.653 54.840 0.037 0.000 0.842 336 L CB 0.930 42.805 42.059 -0.308 0.000 1.224 336 L HN 0.118 nan 8.230 nan 0.000 0.430 337 R N 1.510 122.107 120.500 0.162 0.000 2.193 337 R HA 0.085 4.425 4.340 0.001 0.000 0.213 337 R C -0.054 176.398 176.300 0.253 0.000 1.055 337 R CA 0.753 56.956 56.100 0.171 0.000 0.995 337 R CB 0.209 30.554 30.300 0.076 0.000 0.893 337 R HN 0.518 nan 8.270 nan 0.000 0.459 338 K N 0.528 121.013 120.400 0.141 0.000 2.502 338 K HA 0.398 4.719 4.320 0.001 0.000 0.257 338 K C -1.242 175.198 176.600 -0.267 0.000 0.938 338 K CA -0.602 55.701 56.287 0.025 0.000 0.819 338 K CB 2.548 35.045 32.500 -0.005 0.000 1.333 338 K HN -0.123 nan 8.250 nan 0.000 0.434 339 L N 3.658 124.602 121.223 -0.465 0.000 2.324 339 L HA 0.434 4.774 4.340 0.001 0.000 0.274 339 L C 0.926 177.605 176.870 -0.319 0.000 1.012 339 L CA -0.467 54.043 54.840 -0.551 0.000 0.859 339 L CB 1.104 42.652 42.059 -0.852 0.000 1.224 339 L HN 0.540 nan 8.230 nan 0.000 0.429 340 R N 2.192 122.547 120.500 -0.241 0.000 2.090 340 R HA 0.147 4.488 4.340 0.001 0.000 0.219 340 R C -0.252 176.064 176.300 0.026 0.000 1.100 340 R CA 0.849 56.863 56.100 -0.144 0.000 0.991 340 R CB 0.370 30.508 30.300 -0.270 0.000 0.893 340 R HN 0.294 nan 8.270 nan 0.000 0.443 341 F N 1.717 121.564 119.950 -0.171 0.000 2.617 341 F HA 0.319 4.846 4.527 0.001 0.000 0.325 341 F C -0.808 174.912 175.800 -0.134 0.000 1.179 341 F CA -0.853 56.998 58.000 -0.248 0.000 0.965 341 F CB 1.686 40.549 39.000 -0.227 0.000 1.232 341 F HN -0.083 nan 8.300 nan 0.000 0.461 342 T N 2.403 116.704 114.554 -0.421 0.000 2.901 342 T HA 0.887 5.238 4.350 0.001 0.000 0.293 342 T C -0.316 174.145 174.700 -0.399 0.000 1.084 342 T CA -0.742 61.169 62.100 -0.315 0.000 1.008 342 T CB 1.489 70.274 68.868 -0.138 0.000 1.170 342 T HN 0.890 nan 8.240 nan 0.000 0.509 343 A N 1.118 123.772 122.820 -0.275 0.000 2.425 343 A HA 0.606 4.926 4.320 0.001 0.000 0.242 343 A C 0.214 177.718 177.584 -0.134 0.000 1.077 343 A CA -0.555 51.344 52.037 -0.231 0.000 0.781 343 A CB -0.070 18.822 19.000 -0.181 0.000 1.020 343 A HN 0.878 nan 8.150 nan 0.000 0.494 344 V N 3.864 123.731 119.914 -0.079 0.000 2.539 344 V HA 0.368 4.488 4.120 0.001 0.000 0.292 344 V C -1.222 174.908 176.094 0.060 0.000 1.045 344 V CA -0.939 61.383 62.300 0.035 0.000 0.945 344 V CB 0.969 32.898 31.823 0.177 0.000 0.993 344 V HN 1.035 nan 8.190 nan 0.000 0.464 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.133 63.100 0.056 0.000 0.800 345 P CB 0.000 31.730 31.700 0.050 0.000 0.726