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 1lz7_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVGAYXXXX 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 0.000 176.292 176.300 -0.013 0.000 1.140 63 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 63 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 64 V N 2.224 122.132 119.914 -0.011 0.000 2.924 64 V HA 0.338 4.458 4.120 0.001 0.000 0.305 64 V C 0.368 176.460 176.094 -0.002 0.000 1.073 64 V CA -0.356 61.942 62.300 -0.004 0.000 1.098 64 V CB 1.154 32.977 31.823 0.000 0.000 1.000 64 V HN 0.509 nan 8.190 nan 0.000 0.484 65 S N 3.636 119.339 115.700 0.004 0.000 2.572 65 S HA 0.352 4.822 4.470 0.001 0.000 0.279 65 S C -0.076 174.532 174.600 0.013 0.000 1.341 65 S CA -0.445 57.761 58.200 0.009 0.000 1.043 65 S CB 0.256 63.463 63.200 0.011 0.000 0.887 65 S HN 0.434 nan 8.310 nan 0.000 0.516 66 L N 3.921 125.156 121.223 0.020 0.000 2.453 66 L HA 0.345 4.685 4.340 0.001 0.000 0.261 66 L C -1.393 175.498 176.870 0.035 0.000 1.179 66 L CA -1.472 53.386 54.840 0.030 0.000 0.813 66 L CB -0.026 42.059 42.059 0.044 0.000 1.110 66 L HN 0.479 nan 8.230 nan 0.000 0.466 67 P HA 0.167 nan 4.420 nan 0.000 0.279 67 P C -1.085 176.244 177.300 0.048 0.000 1.276 67 P CA -0.888 62.234 63.100 0.036 0.000 0.801 67 P CB 0.658 32.378 31.700 0.033 0.000 1.127 68 R N 0.874 121.395 120.500 0.034 0.000 2.570 68 R HA 0.303 4.643 4.340 0.001 0.000 0.277 68 R C -0.520 175.808 176.300 0.047 0.000 1.039 68 R CA 0.394 56.511 56.100 0.029 0.000 1.065 68 R CB -0.049 30.256 30.300 0.009 0.000 0.964 68 R HN 0.451 nan 8.270 nan 0.000 0.428 69 M N 3.817 123.452 119.600 0.058 0.000 2.433 69 M HA 0.309 4.789 4.480 0.001 0.000 0.290 69 M C -1.387 174.895 176.300 -0.029 0.000 1.173 69 M CA -1.102 54.263 55.300 0.108 0.000 0.905 69 M CB 2.744 35.524 32.600 0.299 0.000 1.692 69 M HN 0.293 nan 8.290 nan 0.000 0.462 70 V N 3.394 123.302 119.914 -0.010 0.000 2.384 70 V HA 0.655 4.775 4.120 0.001 0.000 0.287 70 V C -1.311 174.759 176.094 -0.040 0.000 1.020 70 V CA -0.462 61.756 62.300 -0.138 0.000 0.850 70 V CB 0.931 32.715 31.823 -0.066 0.000 0.987 70 V HN 0.819 nan 8.190 nan 0.000 0.436 71 Y N 3.418 123.721 120.300 0.003 0.000 2.656 71 Y HA 0.800 5.351 4.550 0.000 0.000 0.334 71 Y C -3.005 172.895 175.900 -0.001 0.000 1.179 71 Y CA -3.289 54.812 58.100 0.001 0.000 1.050 71 Y CB 0.070 38.534 38.460 0.006 0.000 1.308 71 Y HN 0.431 nan 8.280 nan 0.000 0.456 72 P HA 0.065 nan 4.420 nan 0.000 0.265 72 P C -0.843 176.559 177.300 0.169 0.000 1.193 72 P CA -0.164 63.007 63.100 0.119 0.000 0.765 72 P CB 0.618 32.374 31.700 0.094 0.000 0.823 73 Q N 4.449 124.290 119.800 0.068 0.000 2.311 73 Q HA 0.112 4.453 4.340 0.001 0.000 0.272 73 Q C -1.876 174.178 176.000 0.090 0.000 1.012 73 Q CA -1.569 54.279 55.803 0.075 0.000 0.891 73 Q CB 0.264 29.014 28.738 0.021 0.000 1.201 73 Q HN 0.330 nan 8.270 nan 0.000 0.391 74 P HA 0.050 nan 4.420 nan 0.000 0.271 74 P C -1.543 175.784 177.300 0.045 0.000 1.216 74 P CA 0.167 63.310 63.100 0.072 0.000 0.776 74 P CB 0.459 32.204 31.700 0.076 0.000 0.881 75 K N 2.007 122.425 120.400 0.030 0.000 2.292 75 K HA 0.244 4.565 4.320 0.001 0.000 0.270 75 K C 1.118 177.728 176.600 0.016 0.000 1.062 75 K CA -0.761 55.538 56.287 0.019 0.000 0.916 75 K CB 1.100 33.607 32.500 0.011 0.000 1.166 75 K HN 0.015 nan 8.250 nan 0.000 0.458 76 V N 2.861 122.785 119.914 0.017 0.000 2.380 76 V HA -0.237 3.883 4.120 0.001 0.000 0.251 76 V C 1.454 177.555 176.094 0.010 0.000 1.063 76 V CA 1.647 63.956 62.300 0.015 0.000 1.055 76 V CB -0.432 31.400 31.823 0.016 0.000 0.657 76 V HN 0.699 nan 8.190 nan 0.000 0.455 77 L N -0.293 120.934 121.223 0.007 0.000 2.728 77 L HA 0.212 4.553 4.340 0.001 0.000 0.235 77 L C 0.093 176.963 176.870 -0.000 0.000 1.197 77 L CA 0.185 55.027 54.840 0.003 0.000 0.992 77 L CB -0.148 41.913 42.059 0.003 0.000 1.263 77 L HN 0.199 nan 8.230 nan 0.000 0.484 78 T N 0.122 114.676 114.554 0.000 0.000 3.008 78 T HA 0.332 4.683 4.350 0.001 0.000 0.328 78 T C -2.406 172.290 174.700 -0.007 0.000 1.020 78 T CA -1.066 61.031 62.100 -0.005 0.000 1.043 78 T CB 1.845 70.710 68.868 -0.005 0.000 1.010 78 T HN -0.156 nan 8.240 nan 0.000 0.466 79 P HA 0.205 nan 4.420 nan 0.000 0.269 79 P C 0.562 177.848 177.300 -0.024 0.000 1.209 79 P CA -0.421 62.669 63.100 -0.016 0.000 0.776 79 P CB 0.609 32.295 31.700 -0.024 0.000 0.876 80 C N 1.838 121.124 119.300 -0.022 0.000 2.466 80 C HA 0.042 4.503 4.460 0.001 0.000 0.278 80 C C 0.923 175.880 174.990 -0.056 0.000 1.288 80 C CA 0.749 59.748 59.018 -0.031 0.000 1.722 80 C CB -0.772 26.957 27.740 -0.017 0.000 2.017 80 C HN 0.450 nan 8.230 nan 0.000 0.488 81 R N 0.146 120.603 120.500 -0.072 0.000 2.575 81 R HA 0.268 4.608 4.340 0.001 0.000 0.293 81 R C -0.172 176.058 176.300 -0.117 0.000 0.983 81 R CA -0.232 55.794 56.100 -0.123 0.000 0.887 81 R CB 1.090 31.266 30.300 -0.207 0.000 1.184 81 R HN 0.363 nan 8.270 nan 0.000 0.445 82 K N 0.446 120.778 120.400 -0.113 0.000 2.373 82 K HA 0.020 4.340 4.320 0.001 0.000 0.200 82 K C 0.429 176.966 176.600 -0.105 0.000 1.054 82 K CA 0.262 56.496 56.287 -0.088 0.000 1.065 82 K CB 0.675 33.138 32.500 -0.061 0.000 0.886 82 K HN 0.486 nan 8.250 nan 0.000 0.546 83 D N 0.715 121.022 120.400 -0.155 0.000 2.350 83 D HA -0.035 4.606 4.640 0.001 0.000 0.213 83 D C 0.694 176.860 176.300 -0.224 0.000 1.031 83 D CA 0.162 54.065 54.000 -0.161 0.000 0.861 83 D CB 0.147 40.849 40.800 -0.163 0.000 0.926 83 D HN 0.018 nan 8.370 nan 0.000 0.520 84 V N -2.750 116.972 119.914 -0.320 0.000 3.159 84 V HA 0.511 4.632 4.120 0.001 0.000 0.308 84 V C -0.842 175.129 176.094 -0.206 0.000 1.190 84 V CA -1.558 60.512 62.300 -0.384 0.000 1.037 84 V CB 2.012 33.181 31.823 -1.092 0.000 1.060 84 V HN -0.028 nan 8.190 nan 0.000 0.437 85 L N 2.977 124.190 121.223 -0.016 0.000 2.361 85 L HA 0.544 4.884 4.340 0.001 0.000 0.278 85 L C 0.866 177.845 176.870 0.182 0.000 1.113 85 L CA 0.725 55.623 54.840 0.098 0.000 0.849 85 L CB 1.434 43.609 42.059 0.194 0.000 1.155 85 L HN 0.892 nan 8.230 nan 0.000 0.452 86 V N 3.490 123.476 119.914 0.119 0.000 3.578 86 V HA 0.393 4.513 4.120 0.001 0.000 0.290 86 V C 0.186 176.352 176.094 0.120 0.000 1.376 86 V CA 0.178 62.594 62.300 0.193 0.000 1.083 86 V CB 0.273 32.174 31.823 0.130 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.301 121.252 119.914 0.062 0.000 2.851 87 V HA 0.659 4.779 4.120 0.001 0.000 0.307 87 V C 0.175 176.220 176.094 -0.081 0.000 1.129 87 V CA 0.475 62.765 62.300 -0.017 0.000 0.932 87 V CB 2.426 34.239 31.823 -0.015 0.000 1.024 87 V HN 0.662 nan 8.190 nan 0.000 0.426 88 T N 4.242 118.640 114.554 -0.259 0.000 2.816 88 T HA 0.465 4.815 4.350 0.001 0.000 0.282 88 T C -1.726 172.716 174.700 -0.430 0.000 0.993 88 T CA -1.144 60.664 62.100 -0.486 0.000 0.994 88 T CB 1.278 69.327 68.868 -1.364 0.000 1.025 88 T HN 0.589 nan 8.240 nan 0.000 0.529 89 P HA 0.057 nan 4.420 nan 0.000 0.234 89 P C 0.403 177.771 177.300 0.113 0.000 1.167 89 P CA 0.665 63.749 63.100 -0.026 0.000 0.763 89 P CB -0.352 31.412 31.700 0.108 0.000 0.835 90 W N -1.183 120.179 121.300 0.103 0.000 3.067 90 W HA 0.538 5.199 4.660 0.000 0.000 0.417 90 W C 0.029 176.598 176.519 0.085 0.000 1.029 90 W CA -0.700 56.694 57.345 0.082 0.000 1.992 90 W CB -0.995 28.512 29.460 0.079 0.000 1.122 90 W HN -0.345 nan 8.180 nan 0.000 0.681 91 L N 0.704 121.884 121.223 -0.072 0.000 3.717 91 L HA -0.248 4.092 4.340 0.001 0.000 0.411 91 L C 0.478 177.321 176.870 -0.044 0.000 1.233 91 L CA 0.606 55.421 54.840 -0.042 0.000 0.917 91 L CB -2.125 39.963 42.059 0.048 0.000 1.902 91 L HN 0.407 nan 8.230 nan 0.000 0.894 92 A N -0.431 122.266 122.820 -0.205 0.000 2.292 92 A HA 0.799 5.120 4.320 0.001 0.000 0.319 92 A C -2.183 175.349 177.584 -0.087 0.000 1.206 92 A CA -1.459 50.537 52.037 -0.067 0.000 0.835 92 A CB 0.715 19.731 19.000 0.027 0.000 1.164 92 A HN 0.022 nan 8.150 nan 0.000 0.505 93 P HA 0.246 nan 4.420 nan 0.000 0.269 93 P C -0.774 176.502 177.300 -0.039 0.000 1.209 93 P CA 0.270 63.362 63.100 -0.013 0.000 0.776 93 P CB 0.468 32.167 31.700 0.000 0.000 0.876 94 I N 2.242 122.812 120.570 0.000 0.000 2.355 94 I HA 0.173 4.344 4.170 0.001 0.000 0.288 94 I C -0.257 175.843 176.117 -0.028 0.000 0.999 94 I CA -1.071 60.193 61.300 -0.061 0.000 1.163 94 I CB 1.535 39.559 38.000 0.040 0.000 1.316 94 I HN -0.038 nan 8.210 nan 0.000 0.454 95 V N 6.274 126.061 119.914 -0.212 0.000 2.387 95 V HA 0.122 4.242 4.120 0.001 0.000 0.260 95 V C -0.634 175.422 176.094 -0.063 0.000 1.054 95 V CA -0.109 62.128 62.300 -0.104 0.000 0.967 95 V CB -0.600 31.033 31.823 -0.317 0.000 1.036 95 V HN 0.573 nan 8.190 nan 0.000 0.481 96 W N 1.921 123.346 121.300 0.208 0.000 2.864 96 W HA 0.581 5.241 4.660 0.001 0.000 0.343 96 W C 0.130 176.754 176.519 0.175 0.000 1.109 96 W CA -1.009 56.437 57.345 0.168 0.000 1.192 96 W CB 1.147 30.640 29.460 0.054 0.000 1.426 96 W HN 0.426 nan 8.180 nan 0.000 0.529 97 E N 0.648 121.046 120.200 0.331 0.000 2.414 97 E HA 0.366 4.717 4.350 0.001 0.000 0.263 97 E C 1.047 177.610 176.600 -0.061 0.000 1.000 97 E CA 1.971 58.388 56.400 0.028 0.000 0.914 97 E CB 0.443 30.156 29.700 0.021 0.000 0.948 97 E HN 0.684 nan 8.360 nan 0.000 0.444 98 G N 2.788 111.420 108.800 -0.280 0.000 2.213 98 G HA2 -0.324 3.636 3.960 0.001 0.000 0.226 98 G HA3 -0.324 3.636 3.960 0.001 0.000 0.226 98 G C 0.986 175.803 174.900 -0.138 0.000 0.992 98 G CA 0.758 45.743 45.100 -0.191 0.000 0.632 98 G HN 0.831 nan 8.290 nan 0.000 0.511 99 T N -1.198 113.317 114.554 -0.066 0.000 3.067 99 T HA 0.542 4.893 4.350 0.001 0.000 0.257 99 T C 0.712 175.490 174.700 0.130 0.000 1.105 99 T CA 1.002 63.153 62.100 0.085 0.000 1.104 99 T CB -0.182 68.833 68.868 0.244 0.000 0.925 99 T HN 1.355 nan 8.240 nan 0.000 0.498 100 F N -0.139 119.818 119.950 0.012 0.000 2.588 100 F HA 0.699 5.226 4.527 0.001 0.000 0.314 100 F C -0.820 174.951 175.800 -0.047 0.000 1.069 100 F CA -1.940 56.049 58.000 -0.018 0.000 0.931 100 F CB 1.089 40.081 39.000 -0.014 0.000 1.260 100 F HN -0.213 nan 8.300 nan 0.000 0.465 101 N N 2.897 121.657 118.700 0.100 0.000 2.485 101 N HA 0.150 4.890 4.740 0.001 0.000 0.243 101 N C 0.325 175.901 175.510 0.111 0.000 0.987 101 N CA -0.284 52.757 53.050 -0.016 0.000 0.940 101 N CB 1.303 39.693 38.487 -0.161 0.000 1.122 101 N HN 0.927 nan 8.380 nan 0.000 0.509 102 I N 3.359 124.024 120.570 0.159 0.000 2.614 102 I HA -0.144 4.027 4.170 0.001 0.000 0.258 102 I C 1.238 177.407 176.117 0.086 0.000 1.189 102 I CA 1.196 62.606 61.300 0.182 0.000 1.462 102 I CB 0.036 38.103 38.000 0.112 0.000 1.092 102 I HN 0.499 nan 8.210 nan 0.000 0.442 103 D N 0.318 120.737 120.400 0.033 0.000 2.117 103 D HA -0.129 4.511 4.640 0.001 0.000 0.198 103 D C 2.325 178.641 176.300 0.025 0.000 0.982 103 D CA 1.511 55.530 54.000 0.032 0.000 0.828 103 D CB -0.101 40.713 40.800 0.023 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.796 121.344 120.570 -0.038 0.000 2.202 104 I HA -0.223 3.947 4.170 0.001 0.000 0.242 104 I C 2.478 178.619 176.117 0.040 0.000 1.091 104 I CA 0.714 61.985 61.300 -0.048 0.000 1.368 104 I CB -0.184 37.712 38.000 -0.173 0.000 1.058 104 I HN -0.058 nan 8.210 nan 0.000 0.410 105 L N 0.359 121.631 121.223 0.082 0.000 2.046 105 L HA -0.211 4.130 4.340 0.001 0.000 0.208 105 L C 2.339 179.367 176.870 0.264 0.000 1.077 105 L CA 1.177 56.123 54.840 0.177 0.000 0.747 105 L CB -0.814 41.321 42.059 0.126 0.000 0.896 105 L HN 0.308 nan 8.230 nan 0.000 0.432 106 N N -0.176 118.645 118.700 0.202 0.000 2.104 106 N HA -0.185 4.555 4.740 0.001 0.000 0.190 106 N C 1.811 177.473 175.510 0.253 0.000 1.024 106 N CA 1.114 54.334 53.050 0.283 0.000 0.853 106 N CB -0.150 38.462 38.487 0.208 0.000 1.008 106 N HN 0.310 nan 8.380 nan 0.000 0.424 107 E N 1.248 121.534 120.200 0.144 0.000 2.051 107 E HA -0.162 4.188 4.350 0.001 0.000 0.192 107 E C 1.953 178.602 176.600 0.082 0.000 0.991 107 E CA 0.933 57.390 56.400 0.094 0.000 0.799 107 E CB -0.213 29.524 29.700 0.062 0.000 0.748 107 E HN 0.527 nan 8.360 nan 0.000 0.449 108 Q N -0.641 119.194 119.800 0.058 0.000 2.096 108 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 108 Q C 2.119 178.033 176.000 -0.143 0.000 0.982 108 Q CA 1.400 57.161 55.803 -0.070 0.000 0.850 108 Q CB -0.219 28.425 28.738 -0.157 0.000 0.901 108 Q HN 0.240 nan 8.270 nan 0.000 0.422 109 F N -0.026 119.952 119.950 0.047 0.000 2.293 109 F HA -0.048 4.480 4.527 0.000 0.000 0.297 109 F C 2.378 178.264 175.800 0.143 0.000 1.089 109 F CA 0.570 58.603 58.000 0.055 0.000 1.377 109 F CB 0.118 39.065 39.000 -0.089 0.000 1.051 109 F HN -0.085 nan 8.300 nan 0.000 0.511 110 R N 0.425 121.121 120.500 0.327 0.000 2.092 110 R HA -0.020 4.321 4.340 0.001 0.000 0.231 110 R C 2.182 178.544 176.300 0.104 0.000 1.119 110 R CA 0.869 57.087 56.100 0.198 0.000 0.970 110 R CB -1.100 29.245 30.300 0.075 0.000 0.864 110 R HN 0.333 nan 8.270 nan 0.000 0.440 111 L N 0.946 122.210 121.223 0.068 0.000 2.353 111 L HA -0.140 4.200 4.340 0.001 0.000 0.220 111 L C 1.832 178.716 176.870 0.025 0.000 1.133 111 L CA 1.063 55.921 54.840 0.030 0.000 0.798 111 L CB -0.178 41.885 42.059 0.008 0.000 0.922 111 L HN 0.103 nan 8.230 nan 0.000 0.445 112 Q N -0.172 119.649 119.800 0.035 0.000 2.319 112 Q HA 0.065 4.405 4.340 0.001 0.000 0.202 112 Q C -0.189 175.860 176.000 0.081 0.000 0.896 112 Q CA -0.049 55.775 55.803 0.035 0.000 0.942 112 Q CB 0.337 29.075 28.738 -0.000 0.000 1.083 112 Q HN 0.478 nan 8.270 nan 0.000 0.510 113 N N 0.983 119.744 118.700 0.100 0.000 2.705 113 N HA -0.138 4.603 4.740 0.001 0.000 0.255 113 N C -0.976 174.622 175.510 0.146 0.000 1.008 113 N CA 0.747 53.861 53.050 0.108 0.000 0.742 113 N CB -1.209 37.319 38.487 0.069 0.000 0.906 113 N HN 0.085 nan 8.380 nan 0.000 0.541 114 T N 0.633 115.318 114.554 0.218 0.000 2.916 114 T HA 0.204 4.555 4.350 0.001 0.000 0.303 114 T C 0.712 175.536 174.700 0.207 0.000 1.025 114 T CA 0.159 62.415 62.100 0.260 0.000 1.142 114 T CB 0.732 69.830 68.868 0.384 0.000 0.947 114 T HN 0.101 nan 8.240 nan 0.000 0.544 115 T N 3.999 118.669 114.554 0.193 0.000 2.792 115 T HA 0.562 4.913 4.350 0.001 0.000 0.280 115 T C -0.196 174.615 174.700 0.185 0.000 0.990 115 T CA -0.521 61.674 62.100 0.159 0.000 0.960 115 T CB 0.552 69.511 68.868 0.151 0.000 0.939 115 T HN 0.312 nan 8.240 nan 0.000 0.439 116 I N 2.439 123.088 120.570 0.132 0.000 2.378 116 I HA 0.554 4.724 4.170 0.001 0.000 0.291 116 I C 0.837 177.069 176.117 0.192 0.000 0.992 116 I CA -0.357 61.033 61.300 0.150 0.000 1.154 116 I CB 1.649 39.652 38.000 0.005 0.000 1.315 116 I HN 0.700 nan 8.210 nan 0.000 0.448 117 G N 5.664 114.602 108.800 0.230 0.000 2.348 117 G HA2 0.618 4.578 3.960 0.001 0.000 0.312 117 G HA3 0.618 4.578 3.960 0.001 0.000 0.312 117 G C -1.394 173.647 174.900 0.236 0.000 1.126 117 G CA -0.379 44.903 45.100 0.303 0.000 0.865 117 G HN 0.460 nan 8.290 nan 0.000 0.474 118 L N 2.494 123.861 121.223 0.240 0.000 2.343 118 L HA 0.676 5.017 4.340 0.001 0.000 0.278 118 L C 0.375 177.403 176.870 0.264 0.000 0.996 118 L CA -0.491 54.430 54.840 0.136 0.000 0.831 118 L CB 1.932 43.941 42.059 -0.084 0.000 1.232 118 L HN 0.630 nan 8.230 nan 0.000 0.413 119 T N 2.756 117.415 114.554 0.176 0.000 2.823 119 T HA 0.837 5.187 4.350 0.001 0.000 0.279 119 T C -0.408 174.388 174.700 0.161 0.000 0.998 119 T CA -0.397 61.852 62.100 0.248 0.000 0.994 119 T CB 1.531 70.533 68.868 0.222 0.000 0.960 119 T HN 0.866 nan 8.240 nan 0.000 0.448 120 V N -0.179 119.824 119.914 0.147 0.000 2.971 120 V HA 0.822 4.942 4.120 0.001 0.000 0.309 120 V C -1.585 174.520 176.094 0.017 0.000 1.130 120 V CA -1.410 60.910 62.300 0.034 0.000 0.964 120 V CB 1.570 33.237 31.823 -0.260 0.000 1.029 120 V HN 0.825 nan 8.190 nan 0.000 0.427 121 F N 2.247 122.184 119.950 -0.021 0.000 2.427 121 F HA 0.875 5.402 4.527 0.001 0.000 0.346 121 F C 0.595 176.362 175.800 -0.055 0.000 1.120 121 F CA -0.288 57.720 58.000 0.013 0.000 1.033 121 F CB 2.127 41.091 39.000 -0.060 0.000 1.126 121 F HN 0.931 nan 8.300 nan 0.000 0.462 122 A N 5.094 127.986 122.820 0.119 0.000 2.545 122 A HA 0.741 5.061 4.320 0.001 0.000 0.300 122 A C -1.155 176.528 177.584 0.165 0.000 1.252 122 A CA -0.354 51.759 52.037 0.127 0.000 0.753 122 A CB -0.112 18.941 19.000 0.088 0.000 1.144 122 A HN 0.526 nan 8.150 nan 0.000 0.457 123 I N 1.691 122.387 120.570 0.211 0.000 2.562 123 I HA 0.496 4.667 4.170 0.001 0.000 0.301 123 I C 0.722 176.981 176.117 0.237 0.000 1.003 123 I CA 0.077 61.493 61.300 0.193 0.000 1.127 123 I CB 1.572 39.670 38.000 0.164 0.000 1.304 123 I HN 0.912 nan 8.210 nan 0.000 0.446 124 K N 2.976 123.467 120.400 0.152 0.000 1.779 124 K HA -0.279 4.041 4.320 0.001 0.000 0.128 124 K C 1.145 177.804 176.600 0.099 0.000 1.288 124 K CA 1.844 58.201 56.287 0.116 0.000 0.398 124 K CB -0.824 31.748 32.500 0.121 0.000 0.609 124 K HN 0.675 nan 8.250 nan 0.000 0.874 125 K N 1.248 121.674 120.400 0.044 0.000 2.360 125 K HA -0.158 4.163 4.320 0.001 0.000 0.201 125 K C 1.914 178.498 176.600 -0.027 0.000 1.046 125 K CA 2.105 58.363 56.287 -0.048 0.000 0.940 125 K CB -0.396 32.022 32.500 -0.138 0.000 0.748 125 K HN 0.549 nan 8.250 nan 0.000 0.465 126 Y N 2.126 122.535 120.300 0.181 0.000 2.574 126 Y HA -0.122 4.429 4.550 0.000 0.000 0.294 126 Y C 2.351 178.402 175.900 0.252 0.000 1.142 126 Y CA 0.787 59.072 58.100 0.309 0.000 1.314 126 Y CB -0.291 38.267 38.460 0.163 0.000 0.991 126 Y HN -0.009 nan 8.280 nan 0.000 0.555 127 V N -2.775 117.275 119.914 0.226 0.000 2.759 127 V HA -0.175 3.945 4.120 0.001 0.000 0.256 127 V C 2.166 178.306 176.094 0.076 0.000 1.080 127 V CA 1.397 63.776 62.300 0.132 0.000 1.101 127 V CB -1.222 30.644 31.823 0.071 0.000 0.698 127 V HN 0.292 nan 8.190 nan 0.000 0.477 128 A N -0.160 122.660 122.820 -0.001 0.000 2.067 128 A HA 0.081 4.401 4.320 0.001 0.000 0.219 128 A C 1.808 179.265 177.584 -0.211 0.000 1.158 128 A CA 1.476 53.415 52.037 -0.164 0.000 0.661 128 A CB -0.807 17.995 19.000 -0.329 0.000 0.801 128 A HN 0.598 nan 8.150 nan 0.000 0.452 129 F N -0.596 119.379 119.950 0.041 0.000 2.743 129 F HA 0.162 4.690 4.527 0.000 0.000 0.297 129 F C 1.759 177.617 175.800 0.096 0.000 1.131 129 F CA 0.177 58.218 58.000 0.068 0.000 1.426 129 F CB -0.197 38.856 39.000 0.089 0.000 1.116 129 F HN 0.093 nan 8.300 nan 0.000 0.583 130 L N 0.226 121.575 121.223 0.210 0.000 2.046 130 L HA -0.259 4.081 4.340 0.001 0.000 0.208 130 L C 2.617 179.593 176.870 0.178 0.000 1.077 130 L CA 1.525 56.468 54.840 0.172 0.000 0.747 130 L CB -0.547 41.562 42.059 0.084 0.000 0.896 130 L HN 0.097 nan 8.230 nan 0.000 0.432 131 K N 0.316 120.780 120.400 0.107 0.000 2.009 131 K HA -0.261 4.059 4.320 0.001 0.000 0.210 131 K C 2.170 178.836 176.600 0.109 0.000 1.049 131 K CA 1.792 58.123 56.287 0.074 0.000 0.929 131 K CB -0.220 32.299 32.500 0.032 0.000 0.714 131 K HN 0.074 nan 8.250 nan 0.000 0.440 132 L N 0.740 122.048 121.223 0.142 0.000 2.083 132 L HA -0.094 4.246 4.340 0.001 0.000 0.209 132 L C 2.069 179.076 176.870 0.229 0.000 1.083 132 L CA 1.501 56.437 54.840 0.161 0.000 0.752 132 L CB -0.651 41.505 42.059 0.162 0.000 0.899 132 L HN 0.284 nan 8.230 nan 0.000 0.433 133 F N -0.336 119.702 119.950 0.147 0.000 2.069 133 F HA -0.246 4.281 4.527 0.000 0.000 0.298 133 F C 2.038 177.946 175.800 0.180 0.000 1.113 133 F CA 2.038 60.157 58.000 0.198 0.000 1.214 133 F CB -0.287 38.814 39.000 0.168 0.000 0.978 133 F HN 0.034 nan 8.300 nan 0.000 0.474 134 L N -0.027 121.303 121.223 0.179 0.000 2.056 134 L HA -0.166 4.174 4.340 0.001 0.000 0.207 134 L C 2.387 179.193 176.870 -0.107 0.000 1.078 134 L CA 1.532 56.307 54.840 -0.108 0.000 0.749 134 L CB -0.834 41.134 42.059 -0.152 0.000 0.901 134 L HN 0.186 nan 8.230 nan 0.000 0.433 135 E N -0.148 120.045 120.200 -0.013 0.000 2.077 135 E HA -0.211 4.139 4.350 0.001 0.000 0.193 135 E C 2.159 178.765 176.600 0.010 0.000 0.989 135 E CA 1.949 58.347 56.400 -0.003 0.000 0.800 135 E CB -0.131 29.585 29.700 0.026 0.000 0.746 135 E HN 0.601 nan 8.360 nan 0.000 0.452 136 T N -1.095 113.503 114.554 0.073 0.000 2.942 136 T HA 0.081 4.431 4.350 0.001 0.000 0.265 136 T C 2.076 176.823 174.700 0.079 0.000 1.062 136 T CA 0.750 62.952 62.100 0.170 0.000 1.139 136 T CB -0.055 69.010 68.868 0.329 0.000 0.883 136 T HN 0.138 nan 8.240 nan 0.000 0.468 137 A N 1.933 124.685 122.820 -0.113 0.000 1.933 137 A HA -0.079 4.241 4.320 0.001 0.000 0.218 137 A C 2.430 179.903 177.584 -0.185 0.000 1.175 137 A CA 1.302 53.033 52.037 -0.511 0.000 0.628 137 A CB -0.547 18.177 19.000 -0.460 0.000 0.814 137 A HN 0.411 nan 8.150 nan 0.000 0.444 138 E N 0.180 120.344 120.200 -0.060 0.000 2.204 138 E HA -0.151 4.200 4.350 0.001 0.000 0.195 138 E C 1.798 178.343 176.600 -0.092 0.000 0.990 138 E CA 1.205 57.596 56.400 -0.015 0.000 0.821 138 E CB -0.170 29.525 29.700 -0.009 0.000 0.750 138 E HN 0.692 nan 8.360 nan 0.000 0.477 139 K N -0.936 119.361 120.400 -0.172 0.000 2.262 139 K HA 0.005 4.325 4.320 0.001 0.000 0.200 139 K C 1.288 177.597 176.600 -0.485 0.000 1.049 139 K CA 0.726 56.802 56.287 -0.351 0.000 0.979 139 K CB 0.149 32.344 32.500 -0.508 0.000 0.773 139 K HN 0.224 nan 8.250 nan 0.000 0.474 140 H N -2.303 116.720 119.070 -0.079 0.000 3.457 140 H HA 0.146 4.702 4.556 0.001 0.000 0.255 140 H C -0.744 174.444 175.328 -0.233 0.000 1.082 140 H CA -0.520 55.474 56.048 -0.091 0.000 1.189 140 H CB 0.633 30.415 29.762 0.034 0.000 1.511 140 H HN -0.061 nan 8.280 nan 0.000 0.527 141 F N 2.740 122.411 119.950 -0.465 0.000 2.371 141 F HA 0.234 4.761 4.527 0.000 0.000 0.363 141 F C 0.155 175.756 175.800 -0.330 0.000 1.122 141 F CA -0.989 56.679 58.000 -0.554 0.000 1.129 141 F CB 0.519 38.958 39.000 -0.935 0.000 1.173 141 F HN 0.044 nan 8.300 nan 0.000 0.489 142 M N 4.712 123.822 119.600 -0.817 0.000 2.503 142 M HA -0.185 4.295 4.480 0.001 0.000 0.199 142 M C -0.478 175.711 176.300 -0.185 0.000 0.466 142 M CA 0.348 55.289 55.300 -0.598 0.000 0.510 142 M CB -2.892 29.179 32.600 -0.881 0.000 1.858 142 M HN 0.174 nan 8.290 nan 0.000 0.799 143 V N 0.483 120.323 119.914 -0.125 0.000 2.557 143 V HA 0.354 4.474 4.120 0.001 0.000 0.301 143 V C 1.704 177.775 176.094 -0.038 0.000 1.026 143 V CA 1.616 63.882 62.300 -0.057 0.000 1.137 143 V CB 0.695 32.495 31.823 -0.038 0.000 0.917 143 V HN 0.940 nan 8.190 nan 0.000 0.484 144 G N 3.760 112.501 108.800 -0.099 0.000 2.238 144 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 144 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 144 G C -0.052 174.621 174.900 -0.378 0.000 0.996 144 G CA 0.112 45.079 45.100 -0.221 0.000 0.632 144 G HN 0.789 nan 8.290 nan 0.000 0.503 145 H N 0.011 119.030 119.070 -0.086 0.000 2.615 145 H HA 0.744 5.301 4.556 0.000 0.000 0.346 145 H C 0.603 175.885 175.328 -0.077 0.000 1.200 145 H CA -0.742 55.260 56.048 -0.077 0.000 1.264 145 H CB 0.707 30.397 29.762 -0.121 0.000 1.699 145 H HN 0.166 nan 8.280 nan 0.000 0.567 146 R N 0.972 121.523 120.500 0.084 0.000 2.401 146 R HA 0.330 4.671 4.340 0.001 0.000 0.299 146 R C -1.025 175.284 176.300 0.014 0.000 1.064 146 R CA -0.208 55.912 56.100 0.034 0.000 1.000 146 R CB 0.459 30.793 30.300 0.057 0.000 0.973 146 R HN 0.208 nan 8.270 nan 0.000 0.438 147 V N 2.994 122.881 119.914 -0.046 0.000 2.709 147 V HA 0.220 4.341 4.120 0.001 0.000 0.308 147 V C -0.830 175.180 176.094 -0.139 0.000 1.062 147 V CA -0.780 61.456 62.300 -0.107 0.000 0.901 147 V CB 1.885 33.566 31.823 -0.236 0.000 1.003 147 V HN 0.783 nan 8.190 nan 0.000 0.425 148 H N 3.541 122.489 119.070 -0.203 0.000 2.800 148 H HA 0.550 5.107 4.556 0.000 0.000 0.322 148 H C -1.468 173.657 175.328 -0.339 0.000 0.979 148 H CA -0.561 55.328 56.048 -0.266 0.000 1.277 148 H CB 0.934 30.584 29.762 -0.186 0.000 1.484 148 H HN 0.626 nan 8.280 nan 0.000 0.512 149 Y N 3.931 124.244 120.300 0.023 0.000 2.304 149 Y HA 0.166 4.717 4.550 0.000 0.000 0.328 149 Y C -0.688 175.119 175.900 -0.156 0.000 1.123 149 Y CA -0.381 57.727 58.100 0.013 0.000 1.218 149 Y CB 0.712 39.194 38.460 0.037 0.000 1.207 149 Y HN 0.567 nan 8.280 nan 0.000 0.495 150 Y N 1.685 122.125 120.300 0.234 0.000 2.338 150 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 150 Y C -0.721 175.108 175.900 -0.118 0.000 0.965 150 Y CA -1.075 57.023 58.100 -0.003 0.000 1.208 150 Y CB 1.255 39.753 38.460 0.064 0.000 1.132 150 Y HN 0.246 nan 8.280 nan 0.000 0.469 151 V N 5.292 125.128 119.914 -0.130 0.000 2.328 151 V HA 0.293 4.414 4.120 0.001 0.000 0.278 151 V C -0.593 175.282 176.094 -0.364 0.000 1.021 151 V CA -0.824 61.384 62.300 -0.154 0.000 0.838 151 V CB 0.161 31.932 31.823 -0.086 0.000 0.999 151 V HN 0.475 nan 8.190 nan 0.000 0.447 152 F N 3.390 123.148 119.950 -0.320 0.000 2.391 152 F HA 0.625 5.153 4.527 0.001 0.000 0.359 152 F C 0.625 176.284 175.800 -0.235 0.000 1.122 152 F CA 0.038 57.797 58.000 -0.402 0.000 1.120 152 F CB 1.710 40.152 39.000 -0.931 0.000 1.142 152 F HN 0.454 nan 8.300 nan 0.000 0.483 153 T N 1.028 115.570 114.554 -0.020 0.000 2.868 153 T HA 0.244 4.594 4.350 0.001 0.000 0.306 153 T C -0.019 174.686 174.700 0.008 0.000 1.224 153 T CA -0.738 61.373 62.100 0.018 0.000 1.012 153 T CB 1.254 70.122 68.868 -0.001 0.000 1.221 153 T HN 0.601 nan 8.240 nan 0.000 0.499 154 D N 1.301 121.725 120.400 0.039 0.000 2.349 154 D HA 0.092 4.732 4.640 0.001 0.000 0.214 154 D C 0.297 176.612 176.300 0.025 0.000 1.063 154 D CA 0.225 54.244 54.000 0.032 0.000 0.847 154 D CB 0.260 41.095 40.800 0.058 0.000 0.933 154 D HN 0.560 nan 8.370 nan 0.000 0.513 155 Q N 0.313 120.124 119.800 0.020 0.000 3.122 155 Q HA 0.261 4.601 4.340 0.001 0.000 0.282 155 Q C -2.162 173.838 176.000 0.001 0.000 0.947 155 Q CA -1.570 54.242 55.803 0.015 0.000 0.812 155 Q CB 2.002 30.754 28.738 0.024 0.000 1.333 155 Q HN -0.027 nan 8.270 nan 0.000 0.430 156 P HA -0.240 nan 4.420 nan 0.000 0.216 156 P C 0.990 178.281 177.300 -0.014 0.000 1.150 156 P CA 1.378 64.464 63.100 -0.023 0.000 0.843 156 P CB 0.310 31.995 31.700 -0.026 0.000 0.787 157 A N -0.705 122.111 122.820 -0.005 0.000 2.168 157 A HA 0.137 4.457 4.320 0.001 0.000 0.215 157 A C 2.054 179.634 177.584 -0.005 0.000 1.152 157 A CA 1.383 53.417 52.037 -0.004 0.000 0.716 157 A CB -1.109 17.892 19.000 0.000 0.000 0.794 157 A HN 0.213 nan 8.150 nan 0.000 0.465 158 A N -0.680 122.138 122.820 -0.003 0.000 2.267 158 A HA 0.438 4.759 4.320 0.001 0.000 0.213 158 A C 0.680 178.262 177.584 -0.004 0.000 1.192 158 A CA -0.006 52.030 52.037 -0.002 0.000 0.851 158 A CB -0.169 18.833 19.000 0.004 0.000 0.881 158 A HN 0.195 nan 8.150 nan 0.000 0.494 159 V N 3.750 123.659 119.914 -0.009 0.000 2.485 159 V HA 0.127 4.247 4.120 0.001 0.000 0.287 159 V C -1.680 174.405 176.094 -0.014 0.000 1.022 159 V CA -1.181 61.111 62.300 -0.012 0.000 1.067 159 V CB 0.218 32.026 31.823 -0.026 0.000 0.967 159 V HN 0.442 nan 8.190 nan 0.000 0.479 160 P HA 0.122 nan 4.420 nan 0.000 0.269 160 P C -0.539 176.748 177.300 -0.022 0.000 1.209 160 P CA -0.656 62.436 63.100 -0.013 0.000 0.776 160 P CB 0.666 32.362 31.700 -0.006 0.000 0.876 161 R N 2.686 123.174 120.500 -0.020 0.000 2.325 161 R HA 0.308 4.648 4.340 0.001 0.000 0.323 161 R C -1.061 175.224 176.300 -0.026 0.000 1.177 161 R CA -0.234 55.852 56.100 -0.024 0.000 1.018 161 R CB -1.051 29.238 30.300 -0.019 0.000 1.070 161 R HN 0.210 nan 8.270 nan 0.000 0.495 162 V N 4.475 124.367 119.914 -0.038 0.000 2.472 162 V HA 0.327 4.448 4.120 0.001 0.000 0.290 162 V C 0.083 176.154 176.094 -0.037 0.000 1.037 162 V CA -0.684 61.591 62.300 -0.042 0.000 0.908 162 V CB 1.983 33.763 31.823 -0.071 0.000 0.985 162 V HN 0.783 nan 8.190 nan 0.000 0.454 163 T N 6.984 121.523 114.554 -0.026 0.000 2.779 163 T HA 0.453 4.803 4.350 0.001 0.000 0.296 163 T C -0.142 174.552 174.700 -0.011 0.000 0.938 163 T CA 0.035 62.125 62.100 -0.017 0.000 1.119 163 T CB -0.041 68.819 68.868 -0.014 0.000 0.891 163 T HN 0.330 nan 8.240 nan 0.000 0.526 164 L N 2.517 123.740 121.223 0.001 0.000 2.331 164 L HA 0.625 4.965 4.340 0.001 0.000 0.275 164 L C 1.245 178.125 176.870 0.017 0.000 1.022 164 L CA -1.192 53.665 54.840 0.028 0.000 0.812 164 L CB 1.184 43.279 42.059 0.060 0.000 1.257 164 L HN 0.693 nan 8.230 nan 0.000 0.435 165 G N 0.232 109.045 108.800 0.021 0.000 2.667 165 G HA2 0.180 4.141 3.960 0.001 0.000 0.250 165 G HA3 0.180 4.141 3.960 0.001 0.000 0.250 165 G C -0.021 174.876 174.900 -0.004 0.000 1.212 165 G CA -0.238 44.862 45.100 0.001 0.000 0.874 165 G HN 0.526 nan 8.290 nan 0.000 0.561 166 T N -1.094 113.451 114.554 -0.015 0.000 2.940 166 T HA 0.392 4.742 4.350 0.001 0.000 0.309 166 T C 1.594 176.278 174.700 -0.025 0.000 1.056 166 T CA 1.728 63.816 62.100 -0.020 0.000 1.137 166 T CB -0.013 68.842 68.868 -0.022 0.000 0.976 166 T HN 2.054 nan 8.240 nan 0.000 0.547 167 G N 3.844 112.627 108.800 -0.029 0.000 2.148 167 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 167 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 167 G C 0.048 174.923 174.900 -0.042 0.000 0.981 167 G CA 0.338 45.419 45.100 -0.033 0.000 0.670 167 G HN 0.866 nan 8.290 nan 0.000 0.528 168 R N -0.044 120.432 120.500 -0.040 0.000 2.621 168 R HA 0.651 4.991 4.340 0.001 0.000 0.292 168 R C 0.011 176.283 176.300 -0.046 0.000 0.969 168 R CA -0.689 55.383 56.100 -0.045 0.000 0.887 168 R CB 1.576 31.885 30.300 0.014 0.000 1.180 168 R HN 0.564 nan 8.270 nan 0.000 0.450 169 Q N 2.284 122.019 119.800 -0.108 0.000 2.501 169 Q HA 0.658 4.998 4.340 0.001 0.000 0.288 169 Q C -1.572 174.380 176.000 -0.080 0.000 1.051 169 Q CA -1.121 54.587 55.803 -0.159 0.000 0.788 169 Q CB 2.501 31.018 28.738 -0.369 0.000 1.469 169 Q HN 0.497 nan 8.270 nan 0.000 0.416 170 L N 0.668 121.855 121.223 -0.060 0.000 2.410 170 L HA 0.663 5.003 4.340 0.001 0.000 0.270 170 L C -1.505 175.341 176.870 -0.039 0.000 0.983 170 L CA -0.296 54.561 54.840 0.027 0.000 0.822 170 L CB 2.576 44.663 42.059 0.048 0.000 1.285 170 L HN 0.813 nan 8.230 nan 0.000 0.409 171 S N 3.042 118.729 115.700 -0.023 0.000 2.473 171 S HA 0.630 5.100 4.470 0.001 0.000 0.307 171 S C -0.806 173.738 174.600 -0.094 0.000 1.094 171 S CA -0.529 57.655 58.200 -0.026 0.000 1.070 171 S CB 1.945 65.178 63.200 0.054 0.000 1.019 171 S HN 0.373 nan 8.310 nan 0.000 0.480 172 V N 4.768 124.620 119.914 -0.105 0.000 2.370 172 V HA 0.428 4.548 4.120 0.001 0.000 0.279 172 V C -0.845 175.126 176.094 -0.205 0.000 1.029 172 V CA -0.695 61.513 62.300 -0.153 0.000 0.870 172 V CB 1.083 32.847 31.823 -0.098 0.000 0.984 172 V HN 0.622 nan 8.190 nan 0.000 0.451 173 L N 4.371 125.382 121.223 -0.354 0.000 2.298 173 L HA 0.518 4.859 4.340 0.001 0.000 0.284 173 L C 0.172 176.874 176.870 -0.281 0.000 1.013 173 L CA -0.266 54.356 54.840 -0.363 0.000 0.824 173 L CB 1.257 42.931 42.059 -0.643 0.000 1.221 173 L HN 0.747 nan 8.230 nan 0.000 0.418 174 E N 2.581 122.618 120.200 -0.271 0.000 2.360 174 E HA 0.398 4.748 4.350 0.001 0.000 0.269 174 E C -0.590 175.709 176.600 -0.502 0.000 1.022 174 E CA -0.464 55.753 56.400 -0.305 0.000 0.887 174 E CB 1.385 30.931 29.700 -0.258 0.000 0.990 174 E HN 0.445 nan 8.360 nan 0.000 0.426 175 V N 1.214 120.969 119.914 -0.265 0.000 2.732 175 V HA 0.886 5.006 4.120 0.001 0.000 0.310 175 V C 0.624 176.687 176.094 -0.051 0.000 1.053 175 V CA 0.117 62.321 62.300 -0.160 0.000 0.957 175 V CB 1.549 33.408 31.823 0.059 0.000 1.018 175 V HN 0.822 nan 8.190 nan 0.000 0.452 176 G N 0.171 109.009 108.800 0.063 0.000 4.755 176 G HA2 0.697 4.657 3.960 0.001 0.000 0.220 176 G HA3 0.697 4.657 3.960 0.001 0.000 0.220 176 G C -0.098 174.913 174.900 0.185 0.000 0.675 176 G CA 0.555 45.737 45.100 0.138 0.000 1.040 176 G HN 2.171 nan 8.290 nan 0.000 0.727 177 A N -0.848 122.087 122.820 0.193 0.000 2.415 177 A HA 0.595 4.915 4.320 0.001 0.000 0.300 177 A C 0.107 177.828 177.584 0.228 0.000 0.932 177 A CA -0.106 52.136 52.037 0.342 0.000 0.550 177 A CB -0.644 18.786 19.000 0.718 0.000 1.480 177 A HN 2.074 nan 8.150 nan 0.000 0.524 197 E N 0.631 120.772 120.200 -0.099 0.000 2.219 197 E HA -0.144 4.206 4.350 0.001 0.000 0.198 197 E C 1.832 178.414 176.600 -0.029 0.000 0.998 197 E CA 1.635 58.005 56.400 -0.050 0.000 0.818 197 E CB -0.094 29.630 29.700 0.040 0.000 0.741 197 E HN 0.684 nan 8.360 nan 0.000 0.477 198 R N -0.309 120.167 120.500 -0.041 0.000 2.193 198 R HA -0.020 4.321 4.340 0.001 0.000 0.229 198 R C 2.152 178.435 176.300 -0.028 0.000 1.110 198 R CA 0.989 57.079 56.100 -0.017 0.000 0.988 198 R CB -0.350 29.940 30.300 -0.017 0.000 0.871 198 R HN 0.095 nan 8.270 nan 0.000 0.458 199 R N 0.039 120.474 120.500 -0.107 0.000 2.081 199 R HA -0.102 4.239 4.340 0.001 0.000 0.235 199 R C 1.696 177.961 176.300 -0.059 0.000 1.131 199 R CA 1.546 57.574 56.100 -0.121 0.000 0.960 199 R CB -0.305 29.854 30.300 -0.235 0.000 0.856 199 R HN 0.262 nan 8.270 nan 0.000 0.436 200 F N 0.894 120.787 119.950 -0.094 0.000 2.126 200 F HA -0.249 4.278 4.527 0.000 0.000 0.299 200 F C 2.296 178.063 175.800 -0.055 0.000 1.096 200 F CA 0.778 58.700 58.000 -0.129 0.000 1.255 200 F CB -0.173 38.724 39.000 -0.172 0.000 0.997 200 F HN 0.044 nan 8.300 nan 0.000 0.479 201 L N -0.273 121.042 121.223 0.154 0.000 2.127 201 L HA -0.239 4.101 4.340 0.001 0.000 0.211 201 L C 2.431 179.339 176.870 0.064 0.000 1.089 201 L CA 1.688 56.575 54.840 0.077 0.000 0.757 201 L CB -0.640 41.446 42.059 0.045 0.000 0.899 201 L HN 0.200 nan 8.230 nan 0.000 0.434 202 S N -2.144 113.597 115.700 0.069 0.000 2.524 202 S HA 0.035 4.505 4.470 0.001 0.000 0.216 202 S C 1.481 176.140 174.600 0.097 0.000 0.987 202 S CA -0.100 58.139 58.200 0.065 0.000 0.909 202 S CB 0.104 63.333 63.200 0.048 0.000 0.781 202 S HN 0.457 nan 8.310 nan 0.000 0.521 203 E N 0.933 121.216 120.200 0.140 0.000 2.340 203 E HA 0.195 4.545 4.350 0.001 0.000 0.198 203 E C 0.516 177.250 176.600 0.224 0.000 0.961 203 E CA 0.490 57.011 56.400 0.203 0.000 0.905 203 E CB 1.010 30.870 29.700 0.267 0.000 0.884 203 E HN 0.562 nan 8.360 nan 0.000 0.491 204 V N -1.875 118.154 119.914 0.193 0.000 3.130 204 V HA 0.335 4.456 4.120 0.001 0.000 0.310 204 V C -0.265 175.873 176.094 0.073 0.000 1.158 204 V CA -0.856 61.545 62.300 0.168 0.000 1.029 204 V CB 2.247 34.198 31.823 0.213 0.000 1.057 204 V HN -0.206 nan 8.190 nan 0.000 0.436 205 D N -0.338 120.094 120.400 0.053 0.000 2.323 205 D HA 0.182 4.823 4.640 0.001 0.000 0.218 205 D C -0.402 175.682 176.300 -0.359 0.000 0.973 205 D CA 1.634 55.556 54.000 -0.130 0.000 0.890 205 D CB 0.407 41.167 40.800 -0.066 0.000 1.011 205 D HN 0.645 nan 8.370 nan 0.000 0.499 206 Y N -0.248 120.083 120.300 0.052 0.000 2.536 206 Y HA 0.506 5.056 4.550 0.001 0.000 0.347 206 Y C -0.224 175.676 175.900 -0.000 0.000 1.000 206 Y CA -0.835 57.286 58.100 0.035 0.000 1.051 206 Y CB 2.192 40.685 38.460 0.055 0.000 1.259 206 Y HN -0.330 nan 8.280 nan 0.000 0.468 207 L N 2.775 124.061 121.223 0.106 0.000 2.362 207 L HA 0.714 5.054 4.340 0.001 0.000 0.275 207 L C -1.287 175.582 176.870 -0.002 0.000 0.998 207 L CA -1.052 53.755 54.840 -0.055 0.000 0.820 207 L CB 1.859 43.735 42.059 -0.305 0.000 1.270 207 L HN 0.350 nan 8.230 nan 0.000 0.415 208 V N 1.991 121.922 119.914 0.030 0.000 2.409 208 V HA 0.331 4.452 4.120 0.001 0.000 0.291 208 V C -0.540 175.462 176.094 -0.154 0.000 1.020 208 V CA -0.590 61.747 62.300 0.061 0.000 0.848 208 V CB 1.672 33.677 31.823 0.304 0.000 0.990 208 V HN 0.810 nan 8.190 nan 0.000 0.430 209 C N 5.919 124.970 119.300 -0.414 0.000 2.271 209 C HA 0.810 5.270 4.460 0.001 0.000 0.323 209 C C 0.303 175.053 174.990 -0.400 0.000 1.245 209 C CA -0.764 57.946 59.018 -0.514 0.000 1.548 209 C CB 0.096 27.196 27.740 -1.067 0.000 2.214 209 C HN 0.793 nan 8.230 nan 0.000 0.477 210 V N 0.008 119.807 119.914 -0.191 0.000 3.158 210 V HA 0.728 4.848 4.120 0.001 0.000 0.311 210 V C -1.051 175.027 176.094 -0.027 0.000 1.181 210 V CA -0.565 61.675 62.300 -0.100 0.000 1.054 210 V CB 1.797 33.526 31.823 -0.156 0.000 1.085 210 V HN 0.550 nan 8.190 nan 0.000 0.446 211 D N 0.163 120.564 120.400 0.003 0.000 2.283 211 D HA 0.454 5.094 4.640 0.001 0.000 0.248 211 D C 0.564 176.735 176.300 -0.216 0.000 1.072 211 D CA -0.055 53.875 54.000 -0.116 0.000 0.929 211 D CB 2.097 42.815 40.800 -0.136 0.000 1.182 211 D HN 0.457 nan 8.370 nan 0.000 0.433 212 V N 1.086 120.788 119.914 -0.353 0.000 2.878 212 V HA -0.091 4.029 4.120 0.001 0.000 0.250 212 V C 0.237 176.176 176.094 -0.259 0.000 1.075 212 V CA 0.783 62.784 62.300 -0.498 0.000 1.096 212 V CB -0.191 31.419 31.823 -0.354 0.000 0.724 212 V HN 0.520 nan 8.190 nan 0.000 0.467 213 D N 1.085 121.238 120.400 -0.411 0.000 2.934 213 D HA 0.166 4.807 4.640 0.001 0.000 0.237 213 D C 0.068 176.152 176.300 -0.359 0.000 1.158 213 D CA 0.196 53.752 54.000 -0.740 0.000 0.971 213 D CB -0.049 40.016 40.800 -1.226 0.000 1.123 213 D HN 0.275 nan 8.370 nan 0.000 0.467 214 M N 0.473 119.980 119.600 -0.155 0.000 2.755 214 M HA 0.415 4.895 4.480 0.001 0.000 0.273 214 M C -0.656 175.595 176.300 -0.082 0.000 1.278 214 M CA -0.569 54.542 55.300 -0.315 0.000 0.819 214 M CB 2.490 34.584 32.600 -0.845 0.000 1.694 214 M HN 0.228 nan 8.290 nan 0.000 0.460 215 E N 0.295 120.333 120.200 -0.269 0.000 2.366 215 E HA 0.644 4.994 4.350 0.001 0.000 0.278 215 E C -1.890 174.668 176.600 -0.070 0.000 0.923 215 E CA -0.669 55.714 56.400 -0.028 0.000 0.761 215 E CB 1.857 31.596 29.700 0.065 0.000 1.231 215 E HN 0.332 nan 8.360 nan 0.000 0.443 216 F N 1.350 121.413 119.950 0.189 0.000 2.410 216 F HA 0.413 4.940 4.527 0.001 0.000 0.348 216 F C 1.485 177.288 175.800 0.005 0.000 1.106 216 F CA -0.415 57.700 58.000 0.192 0.000 1.163 216 F CB 1.275 40.397 39.000 0.204 0.000 1.129 216 F HN 0.460 nan 8.300 nan 0.000 0.516 217 R N 0.270 120.729 120.500 -0.068 0.000 2.419 217 R HA 0.175 4.515 4.340 0.001 0.000 0.235 217 R C -0.494 175.451 176.300 -0.591 0.000 0.899 217 R CA 0.020 55.979 56.100 -0.235 0.000 1.048 217 R CB 0.551 30.779 30.300 -0.120 0.000 1.182 217 R HN 0.569 nan 8.270 nan 0.000 0.544 218 D N -1.194 118.804 120.400 -0.669 0.000 2.692 218 D HA 0.021 4.661 4.640 0.001 0.000 0.303 218 D C -1.434 174.801 176.300 -0.108 0.000 1.278 218 D CA -0.801 52.948 54.000 -0.418 0.000 0.852 218 D CB 0.950 41.677 40.800 -0.121 0.000 1.375 218 D HN -0.033 nan 8.370 nan 0.000 0.453 219 H N -0.124 118.979 119.070 0.056 0.000 3.125 219 H HA 0.322 4.879 4.556 0.000 0.000 0.310 219 H C -0.806 174.595 175.328 0.123 0.000 0.980 219 H CA 0.855 56.985 56.048 0.137 0.000 1.422 219 H CB 0.236 30.080 29.762 0.137 0.000 1.432 219 H HN -0.073 nan 8.280 nan 0.000 0.577 220 V N 6.283 125.966 119.914 -0.386 0.000 2.398 220 V HA 0.484 4.605 4.120 0.001 0.000 0.282 220 V C 0.633 176.374 176.094 -0.589 0.000 1.014 220 V CA 0.201 62.419 62.300 -0.137 0.000 0.838 220 V CB 1.226 33.268 31.823 0.365 0.000 1.018 220 V HN 1.042 nan 8.190 nan 0.000 0.432 221 G N 2.128 110.526 108.800 -0.670 0.000 3.262 221 G HA2 0.511 4.471 3.960 0.001 0.000 0.229 221 G HA3 0.511 4.471 3.960 0.001 0.000 0.229 221 G C 0.963 175.513 174.900 -0.584 0.000 1.280 221 G CA 0.239 44.973 45.100 -0.609 0.000 0.951 221 G HN 0.818 nan 8.290 nan 0.000 0.589 222 V N -0.327 119.201 119.914 -0.644 0.000 3.026 222 V HA -0.059 4.061 4.120 0.001 0.000 0.265 222 V C 2.215 177.772 176.094 -0.895 0.000 1.121 222 V CA 2.378 64.081 62.300 -0.995 0.000 1.142 222 V CB -0.686 30.376 31.823 -1.268 0.000 0.730 222 V HN 0.737 nan 8.190 nan 0.000 0.503 223 E N 2.744 122.545 120.200 -0.665 0.000 2.333 223 E HA -0.245 4.105 4.350 0.001 0.000 0.198 223 E C 1.984 178.157 176.600 -0.712 0.000 1.007 223 E CA 2.106 58.068 56.400 -0.730 0.000 0.845 223 E CB -0.654 28.262 29.700 -1.306 0.000 0.766 223 E HN 0.894 nan 8.360 nan 0.000 0.507 224 I N -1.572 118.529 120.570 -0.782 0.000 3.419 224 I HA 0.153 4.323 4.170 0.001 0.000 0.286 224 I C 0.852 176.462 176.117 -0.845 0.000 1.268 224 I CA -0.289 60.446 61.300 -0.940 0.000 1.414 224 I CB -0.082 37.236 38.000 -1.136 0.000 1.074 224 I HN -0.167 nan 8.210 nan 0.000 0.457 225 L N 2.205 122.965 121.223 -0.772 0.000 2.410 225 L HA 0.367 4.707 4.340 0.001 0.000 0.273 225 L C 0.277 176.964 176.870 -0.305 0.000 1.152 225 L CA 0.506 54.905 54.840 -0.735 0.000 0.855 225 L CB 0.690 41.933 42.059 -1.360 0.000 1.129 225 L HN 0.280 nan 8.230 nan 0.000 0.463 226 T N 2.123 116.679 114.554 0.003 0.000 2.717 226 T HA 0.226 4.576 4.350 0.001 0.000 0.315 226 T C -2.368 172.564 174.700 0.387 0.000 1.746 226 T CA -0.686 61.551 62.100 0.229 0.000 1.001 226 T CB 1.436 70.387 68.868 0.137 0.000 1.673 226 T HN 0.183 nan 8.240 nan 0.000 0.498 227 P HA 0.134 nan 4.420 nan 0.000 0.215 227 P C -0.291 177.123 177.300 0.190 0.000 1.153 227 P CA 0.775 64.011 63.100 0.227 0.000 0.853 227 P CB 0.166 31.958 31.700 0.154 0.000 0.788 228 L N -1.308 120.029 121.223 0.189 0.000 2.562 228 L HA 0.487 4.828 4.340 0.001 0.000 0.266 228 L C -1.531 175.436 176.870 0.162 0.000 0.949 228 L CA -1.179 53.729 54.840 0.114 0.000 0.879 228 L CB 0.922 43.032 42.059 0.084 0.000 1.278 228 L HN -0.151 nan 8.230 nan 0.000 0.404 229 F N 2.377 122.350 119.950 0.039 0.000 2.588 229 F HA 1.031 5.558 4.527 0.000 0.000 0.314 229 F C -0.021 175.757 175.800 -0.036 0.000 1.069 229 F CA -0.552 57.435 58.000 -0.022 0.000 0.931 229 F CB 1.640 40.579 39.000 -0.103 0.000 1.260 229 F HN 0.626 nan 8.300 nan 0.000 0.465 230 G N 0.203 109.081 108.800 0.129 0.000 2.600 230 G HA2 0.619 4.579 3.960 0.001 0.000 0.303 230 G HA3 0.619 4.579 3.960 0.001 0.000 0.303 230 G C -1.766 173.278 174.900 0.240 0.000 1.253 230 G CA -1.096 44.024 45.100 0.033 0.000 0.974 230 G HN 0.769 nan 8.290 nan 0.000 0.483 231 T N 0.956 115.666 114.554 0.261 0.000 2.841 231 T HA 0.421 4.771 4.350 0.001 0.000 0.283 231 T C 0.143 174.947 174.700 0.174 0.000 1.000 231 T CA -0.346 61.813 62.100 0.099 0.000 0.977 231 T CB 1.370 70.235 68.868 -0.004 0.000 0.979 231 T HN 0.339 nan 8.240 nan 0.000 0.446 232 L N 3.234 124.476 121.223 0.031 0.000 2.462 232 L HA 0.192 4.532 4.340 0.001 0.000 0.272 232 L C 0.883 177.876 176.870 0.205 0.000 1.166 232 L CA -0.427 54.441 54.840 0.047 0.000 0.880 232 L CB -0.066 41.972 42.059 -0.034 0.000 1.142 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.297 125.479 119.070 0.187 0.000 3.004 233 H HA 0.018 4.574 4.556 0.001 0.000 0.316 233 H C -1.358 174.170 175.328 0.334 0.000 1.014 233 H CA -1.044 55.172 56.048 0.280 0.000 1.454 233 H CB 1.064 31.095 29.762 0.447 0.000 1.472 233 H HN 0.366 nan 8.280 nan 0.000 0.571 234 P HA -0.127 nan 4.420 nan 0.000 0.222 234 P C 0.622 178.126 177.300 0.340 0.000 1.147 234 P CA 1.024 64.334 63.100 0.350 0.000 0.790 234 P CB 0.435 32.072 31.700 -0.105 0.000 0.780 235 S N -1.710 114.202 115.700 0.353 0.000 2.548 235 S HA 0.191 4.662 4.470 0.001 0.000 0.215 235 S C 0.739 174.998 174.600 -0.569 0.000 0.976 235 S CA 0.205 58.279 58.200 -0.209 0.000 0.908 235 S CB -0.430 62.483 63.200 -0.478 0.000 0.781 235 S HN 0.155 nan 8.310 nan 0.000 0.519 236 F N -0.551 119.463 119.950 0.106 0.000 2.838 236 F HA 0.248 4.775 4.527 0.000 0.000 0.329 236 F C 1.261 177.165 175.800 0.173 0.000 1.116 236 F CA -1.150 56.879 58.000 0.049 0.000 1.155 236 F CB -0.329 38.619 39.000 -0.087 0.000 1.106 236 F HN 0.234 nan 8.300 nan 0.000 0.538 237 Y N -0.577 119.938 120.300 0.357 0.000 2.333 237 Y HA 0.113 4.664 4.550 0.001 0.000 0.290 237 Y C 1.794 177.908 175.900 0.355 0.000 1.144 237 Y CA 1.275 59.586 58.100 0.351 0.000 1.228 237 Y CB -1.032 37.620 38.460 0.322 0.000 0.985 237 Y HN 0.002 nan 8.280 nan 0.000 0.542 238 G N -0.129 108.518 108.800 -0.254 0.000 3.277 238 G HA2 0.201 4.161 3.960 0.001 0.000 0.243 238 G HA3 0.201 4.161 3.960 0.001 0.000 0.243 238 G C -0.146 174.764 174.900 0.017 0.000 1.107 238 G CA -0.138 44.900 45.100 -0.102 0.000 0.771 238 G HN 0.271 nan 8.290 nan 0.000 0.544 239 S N 0.418 116.198 115.700 0.133 0.000 2.632 239 S HA 0.515 4.985 4.470 0.001 0.000 0.271 239 S C 0.645 175.254 174.600 0.015 0.000 1.260 239 S CA -0.504 57.772 58.200 0.126 0.000 1.010 239 S CB 1.489 64.865 63.200 0.293 0.000 0.965 239 S HN 0.490 nan 8.310 nan 0.000 0.534 240 S N 1.215 116.825 115.700 -0.150 0.000 2.617 240 S HA 0.219 4.690 4.470 0.001 0.000 0.269 240 S C 1.203 175.343 174.600 -0.767 0.000 1.292 240 S CA -0.802 57.215 58.200 -0.305 0.000 1.010 240 S CB 0.582 63.666 63.200 -0.193 0.000 0.944 240 S HN 0.796 nan 8.310 nan 0.000 0.536 241 R N 0.803 120.762 120.500 -0.903 0.000 2.127 241 R HA -0.104 4.236 4.340 0.001 0.000 0.238 241 R C 1.156 177.016 176.300 -0.733 0.000 1.134 241 R CA 1.625 56.941 56.100 -1.306 0.000 0.975 241 R CB -0.696 29.274 30.300 -0.551 0.000 0.865 241 R HN 0.629 nan 8.270 nan 0.000 0.447 242 E N 1.312 121.273 120.200 -0.398 0.000 2.204 242 E HA -0.083 4.267 4.350 0.001 0.000 0.195 242 E C 1.872 178.361 176.600 -0.186 0.000 0.990 242 E CA 1.525 57.799 56.400 -0.211 0.000 0.821 242 E CB -0.111 29.510 29.700 -0.130 0.000 0.750 242 E HN 0.563 nan 8.360 nan 0.000 0.477 243 A N 0.045 122.725 122.820 -0.233 0.000 2.178 243 A HA 0.096 4.416 4.320 0.001 0.000 0.211 243 A C 0.500 178.067 177.584 -0.029 0.000 1.157 243 A CA -0.277 51.711 52.037 -0.082 0.000 0.780 243 A CB -0.323 18.668 19.000 -0.015 0.000 0.828 243 A HN 0.168 nan 8.150 nan 0.000 0.476 244 F N 1.314 121.046 119.950 -0.364 0.000 2.607 244 F HA 0.032 4.559 4.527 0.001 0.000 0.374 244 F C 1.495 176.815 175.800 -0.801 0.000 1.104 244 F CA 0.370 57.854 58.000 -0.861 0.000 1.296 244 F CB 0.721 39.027 39.000 -1.157 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.192 115.172 114.554 -0.955 0.000 3.624 245 T HA 0.183 4.534 4.350 0.001 0.000 0.231 245 T C -0.137 174.594 174.700 0.052 0.000 0.865 245 T CA -0.351 61.532 62.100 -0.362 0.000 0.926 245 T CB -1.171 67.558 68.868 -0.232 0.000 1.189 245 T HN 0.351 nan 8.240 nan 0.000 0.640 246 Y N 0.832 121.201 120.300 0.114 0.000 2.385 246 Y HA 0.255 4.805 4.550 0.001 0.000 0.346 246 Y C 1.145 177.121 175.900 0.126 0.000 1.270 246 Y CA -1.346 56.873 58.100 0.198 0.000 1.472 246 Y CB 0.489 39.033 38.460 0.139 0.000 1.354 246 Y HN 0.248 nan 8.280 nan 0.000 0.611 247 E N 1.411 121.764 120.200 0.254 0.000 2.299 247 E HA 0.033 4.384 4.350 0.001 0.000 0.272 247 E C -0.042 176.679 176.600 0.201 0.000 1.043 247 E CA -0.117 56.366 56.400 0.139 0.000 0.895 247 E CB 0.555 30.273 29.700 0.031 0.000 1.011 247 E HN 0.382 nan 8.360 nan 0.000 0.432 248 R N 3.771 124.391 120.500 0.201 0.000 2.362 248 R HA 0.192 4.532 4.340 0.001 0.000 0.227 248 R C -0.048 176.435 176.300 0.306 0.000 0.905 248 R CA 0.018 56.288 56.100 0.283 0.000 1.067 248 R CB 0.022 30.430 30.300 0.180 0.000 1.078 248 R HN 0.403 nan 8.270 nan 0.000 0.516 249 R N 1.301 121.893 120.500 0.155 0.000 2.221 249 R HA 0.185 4.526 4.340 0.001 0.000 0.327 249 R C -1.738 174.405 176.300 -0.263 0.000 1.033 249 R CA -1.719 54.355 56.100 -0.044 0.000 0.887 249 R CB 0.882 31.159 30.300 -0.040 0.000 1.057 249 R HN -0.187 nan 8.270 nan 0.000 0.455 250 P HA -0.175 nan 4.420 nan 0.000 0.221 250 P C 0.506 177.577 177.300 -0.381 0.000 1.145 250 P CA 1.076 63.566 63.100 -1.017 0.000 0.795 250 P CB 0.361 31.591 31.700 -0.784 0.000 0.775 251 Q N -1.083 118.584 119.800 -0.221 0.000 2.364 251 Q HA 0.003 4.343 4.340 0.001 0.000 0.207 251 Q C 0.980 176.952 176.000 -0.046 0.000 0.970 251 Q CA 0.641 56.380 55.803 -0.106 0.000 0.888 251 Q CB -0.512 28.179 28.738 -0.078 0.000 0.951 251 Q HN 0.131 nan 8.270 nan 0.000 0.469 252 S N -0.413 115.272 115.700 -0.025 0.000 2.541 252 S HA 0.105 4.575 4.470 0.001 0.000 0.283 252 S C 0.775 175.421 174.600 0.078 0.000 1.196 252 S CA -0.695 57.526 58.200 0.036 0.000 1.062 252 S CB 0.894 64.111 63.200 0.028 0.000 1.009 252 S HN 0.063 nan 8.310 nan 0.000 0.502 253 Q N 2.734 122.600 119.800 0.109 0.000 2.364 253 Q HA 0.012 4.352 4.340 0.001 0.000 0.207 253 Q C 1.733 177.788 176.000 0.092 0.000 0.970 253 Q CA 1.288 57.168 55.803 0.128 0.000 0.888 253 Q CB -0.538 28.303 28.738 0.173 0.000 0.951 253 Q HN 0.791 nan 8.270 nan 0.000 0.469 254 A N -0.277 122.523 122.820 -0.033 0.000 2.275 254 A HA -0.010 4.311 4.320 0.001 0.000 0.212 254 A C 0.313 177.859 177.584 -0.064 0.000 1.201 254 A CA -0.503 51.416 52.037 -0.197 0.000 0.843 254 A CB -0.446 18.166 19.000 -0.646 0.000 0.873 254 A HN 0.274 nan 8.150 nan 0.000 0.492 255 Y N 0.900 121.145 120.300 -0.092 0.000 2.810 255 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 255 Y C -0.358 175.497 175.900 -0.075 0.000 1.243 255 Y CA -0.007 58.058 58.100 -0.059 0.000 1.537 255 Y CB -0.057 38.383 38.460 -0.033 0.000 1.265 255 Y HN 0.222 nan 8.280 nan 0.000 0.572 256 I N 9.556 129.750 120.570 -0.628 0.000 2.500 256 I HA 0.275 4.445 4.170 0.001 0.000 0.286 256 I C -2.346 173.401 176.117 -0.617 0.000 1.063 256 I CA -2.192 58.713 61.300 -0.658 0.000 1.062 256 I CB 2.141 39.814 38.000 -0.546 0.000 1.223 256 I HN 0.505 nan 8.210 nan 0.000 0.435 257 P HA 0.099 nan 4.420 nan 0.000 0.272 257 P C 0.103 177.368 177.300 -0.059 0.000 1.240 257 P CA -0.387 62.545 63.100 -0.280 0.000 0.791 257 P CB 1.121 32.719 31.700 -0.169 0.000 0.978 258 K N 0.950 121.357 120.400 0.012 0.000 2.281 258 K HA -0.130 4.191 4.320 0.001 0.000 0.203 258 K C 0.965 177.562 176.600 -0.004 0.000 1.046 258 K CA 1.480 57.777 56.287 0.017 0.000 0.938 258 K CB -0.671 31.836 32.500 0.011 0.000 0.737 258 K HN 0.603 nan 8.250 nan 0.000 0.458 259 D N -0.133 120.261 120.400 -0.010 0.000 2.342 259 D HA 0.024 4.665 4.640 0.001 0.000 0.221 259 D C -0.010 176.282 176.300 -0.013 0.000 1.101 259 D CA -0.013 53.977 54.000 -0.016 0.000 0.837 259 D CB 0.050 40.842 40.800 -0.013 0.000 0.938 259 D HN 0.098 nan 8.370 nan 0.000 0.508 260 E N -0.503 119.697 120.200 -0.000 0.000 2.320 260 E HA 0.645 4.995 4.350 0.001 0.000 0.264 260 E C -0.360 176.311 176.600 0.120 0.000 0.923 260 E CA -1.215 55.188 56.400 0.004 0.000 0.796 260 E CB 2.212 31.867 29.700 -0.075 0.000 1.262 260 E HN 0.181 nan 8.360 nan 0.000 0.428 261 G N 1.455 110.324 108.800 0.116 0.000 2.841 261 G HA2 -0.097 3.864 3.960 0.001 0.000 0.684 261 G HA3 -0.097 3.864 3.960 0.001 0.000 0.684 261 G C -0.556 174.478 174.900 0.224 0.000 1.273 261 G CA -0.647 44.631 45.100 0.296 0.000 0.811 261 G HN 0.524 nan 8.290 nan 0.000 0.631 262 D N 0.209 120.709 120.400 0.168 0.000 2.468 262 D HA 0.272 4.912 4.640 0.001 0.000 0.243 262 D C 0.740 176.801 176.300 -0.399 0.000 0.994 262 D CA 1.314 55.219 54.000 -0.158 0.000 0.932 262 D CB 0.324 41.092 40.800 -0.054 0.000 1.078 262 D HN 0.347 nan 8.370 nan 0.000 0.473 263 F N -1.298 118.772 119.950 0.200 0.000 2.664 263 F HA 0.345 4.872 4.527 0.000 0.000 0.317 263 F C -0.949 174.438 175.800 -0.688 0.000 1.108 263 F CA -1.351 56.525 58.000 -0.206 0.000 0.957 263 F CB 1.553 40.251 39.000 -0.502 0.000 1.365 263 F HN -0.293 nan 8.300 nan 0.000 0.475 264 Y N 1.733 121.448 120.300 -0.974 0.000 2.369 264 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 264 Y C -1.286 174.393 175.900 -0.368 0.000 0.961 264 Y CA -1.208 56.366 58.100 -0.877 0.000 1.186 264 Y CB 0.202 37.801 38.460 -1.434 0.000 1.139 264 Y HN 0.374 nan 8.280 nan 0.000 0.494 265 Y N 5.724 125.800 120.300 -0.374 0.000 2.299 265 Y HA 0.305 4.856 4.550 0.001 0.000 0.326 265 Y C 0.391 176.175 175.900 -0.193 0.000 1.164 265 Y CA -0.696 57.312 58.100 -0.153 0.000 1.234 265 Y CB 1.026 39.441 38.460 -0.076 0.000 1.219 265 Y HN 0.582 nan 8.280 nan 0.000 0.497 266 M N 1.814 121.528 119.600 0.190 0.000 2.216 266 M HA 0.347 4.827 4.480 0.001 0.000 0.356 266 M C 1.163 177.566 176.300 0.173 0.000 1.205 266 M CA 0.174 55.581 55.300 0.177 0.000 1.122 266 M CB 1.025 33.659 32.600 0.057 0.000 1.571 266 M HN 0.927 nan 8.290 nan 0.000 0.464 267 G N 2.351 111.235 108.800 0.141 0.000 2.598 267 G HA2 0.001 3.961 3.960 0.001 0.000 0.215 267 G HA3 0.001 3.961 3.960 0.001 0.000 0.215 267 G C 0.926 175.997 174.900 0.284 0.000 1.131 267 G CA 0.656 45.855 45.100 0.164 0.000 0.785 267 G HN 0.859 nan 8.290 nan 0.000 0.539 268 A N -0.483 122.476 122.820 0.232 0.000 2.238 268 A HA 0.533 4.853 4.320 0.001 0.000 0.208 268 A C 0.244 178.026 177.584 0.330 0.000 1.177 268 A CA -0.086 52.080 52.037 0.215 0.000 0.804 268 A CB -0.220 18.846 19.000 0.110 0.000 0.823 268 A HN 0.417 nan 8.150 nan 0.000 0.482 269 F N 0.465 120.553 119.950 0.230 0.000 3.287 269 F HA 0.458 4.985 4.527 0.000 0.000 0.379 269 F C -1.351 174.590 175.800 0.234 0.000 1.268 269 F CA -1.509 56.606 58.000 0.192 0.000 1.220 269 F CB 0.782 39.942 39.000 0.266 0.000 1.687 269 F HN 0.186 nan 8.300 nan 0.000 0.648 270 F N 2.937 123.090 119.950 0.337 0.000 2.685 270 F HA 1.036 5.564 4.527 0.000 0.000 0.315 270 F C -0.444 175.002 175.800 -0.591 0.000 1.126 270 F CA -0.710 57.156 58.000 -0.224 0.000 0.950 270 F CB 1.629 40.485 39.000 -0.239 0.000 1.360 270 F HN 0.494 nan 8.300 nan 0.000 0.469 271 G N -0.930 107.077 108.800 -1.321 0.000 2.341 271 G HA2 0.689 4.649 3.960 0.001 0.000 0.299 271 G HA3 0.689 4.649 3.960 0.001 0.000 0.299 271 G C -0.867 173.618 174.900 -0.691 0.000 1.274 271 G CA -0.009 44.524 45.100 -0.945 0.000 0.853 271 G HN 2.103 nan 8.290 nan 0.000 0.493 272 G N -1.276 107.479 108.800 -0.075 0.000 2.350 272 G HA2 0.588 4.548 3.960 0.001 0.000 0.276 272 G HA3 0.588 4.548 3.960 0.001 0.000 0.276 272 G C 0.117 175.173 174.900 0.260 0.000 1.313 272 G CA 0.819 46.034 45.100 0.191 0.000 0.903 272 G HN 2.165 nan 8.290 nan 0.000 0.490 273 S N -0.663 115.134 115.700 0.161 0.000 2.589 273 S HA 0.386 4.857 4.470 0.001 0.000 0.265 273 S C 1.636 176.193 174.600 -0.072 0.000 1.342 273 S CA 0.282 58.435 58.200 -0.079 0.000 1.005 273 S CB 1.437 64.568 63.200 -0.115 0.000 0.909 273 S HN 1.415 nan 8.310 nan 0.000 0.555 274 V N 1.794 121.637 119.914 -0.118 0.000 2.332 274 V HA -0.230 3.890 4.120 0.001 0.000 0.248 274 V C 2.926 178.983 176.094 -0.062 0.000 1.055 274 V CA 2.380 64.623 62.300 -0.094 0.000 1.038 274 V CB -1.356 30.431 31.823 -0.060 0.000 0.651 274 V HN 1.025 nan 8.190 nan 0.000 0.450 275 Q N -0.324 119.447 119.800 -0.050 0.000 2.084 275 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 275 Q C 2.250 178.232 176.000 -0.031 0.000 0.978 275 Q CA 1.794 57.578 55.803 -0.032 0.000 0.844 275 Q CB -0.055 28.669 28.738 -0.024 0.000 0.898 275 Q HN 0.602 nan 8.270 nan 0.000 0.426 276 E N -0.237 119.949 120.200 -0.023 0.000 2.107 276 E HA -0.101 4.249 4.350 0.001 0.000 0.191 276 E C 2.141 178.709 176.600 -0.054 0.000 0.982 276 E CA 0.869 57.262 56.400 -0.012 0.000 0.809 276 E CB -0.045 29.671 29.700 0.025 0.000 0.756 276 E HN 0.254 nan 8.360 nan 0.000 0.459 277 V N 1.621 121.500 119.914 -0.058 0.000 2.427 277 V HA -0.243 3.877 4.120 0.001 0.000 0.248 277 V C 2.342 178.379 176.094 -0.095 0.000 1.051 277 V CA 1.624 63.884 62.300 -0.066 0.000 1.048 277 V CB -0.433 31.343 31.823 -0.078 0.000 0.666 277 V HN 0.256 nan 8.190 nan 0.000 0.456 278 Q N -0.518 119.232 119.800 -0.082 0.000 2.167 278 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 278 Q C 2.471 178.400 176.000 -0.118 0.000 0.970 278 Q CA 1.175 56.933 55.803 -0.074 0.000 0.855 278 Q CB -0.173 28.546 28.738 -0.031 0.000 0.911 278 Q HN 0.577 nan 8.270 nan 0.000 0.438 279 R N 0.555 120.982 120.500 -0.120 0.000 2.073 279 R HA -0.120 4.220 4.340 0.001 0.000 0.234 279 R C 2.377 178.475 176.300 -0.337 0.000 1.134 279 R CA 1.103 57.118 56.100 -0.142 0.000 0.952 279 R CB -0.384 29.881 30.300 -0.059 0.000 0.850 279 R HN 0.242 nan 8.270 nan 0.000 0.433 280 L N 0.841 121.750 121.223 -0.524 0.000 2.017 280 L HA -0.185 4.155 4.340 0.001 0.000 0.208 280 L C 2.425 178.898 176.870 -0.662 0.000 1.073 280 L CA 2.103 56.305 54.840 -1.062 0.000 0.745 280 L CB -0.527 41.003 42.059 -0.882 0.000 0.894 280 L HN 0.338 nan 8.230 nan 0.000 0.432 281 T N -2.891 111.444 114.554 -0.365 0.000 2.867 281 T HA -0.255 4.095 4.350 0.001 0.000 0.268 281 T C 1.974 176.572 174.700 -0.171 0.000 1.057 281 T CA 1.322 63.286 62.100 -0.228 0.000 1.136 281 T CB -0.437 68.371 68.868 -0.101 0.000 0.874 281 T HN 0.366 nan 8.240 nan 0.000 0.466 282 R N 1.147 121.540 120.500 -0.178 0.000 2.075 282 R HA 0.166 4.506 4.340 0.001 0.000 0.232 282 R C 2.714 178.947 176.300 -0.111 0.000 1.126 282 R CA 1.193 57.210 56.100 -0.139 0.000 0.963 282 R CB -0.680 29.544 30.300 -0.128 0.000 0.858 282 R HN 0.483 nan 8.270 nan 0.000 0.435 283 A N 0.092 122.808 122.820 -0.173 0.000 1.873 283 A HA -0.148 4.172 4.320 0.001 0.000 0.215 283 A C 2.393 179.927 177.584 -0.084 0.000 1.186 283 A CA 1.455 53.435 52.037 -0.096 0.000 0.616 283 A CB -0.838 18.118 19.000 -0.072 0.000 0.823 283 A HN 0.568 nan 8.150 nan 0.000 0.442 284 C N -1.578 117.615 119.300 -0.178 0.000 2.440 284 C HA -0.048 4.413 4.460 0.001 0.000 0.278 284 C C 2.589 177.476 174.990 -0.172 0.000 1.295 284 C CA 1.116 60.035 59.018 -0.165 0.000 1.738 284 C CB -1.658 25.956 27.740 -0.209 0.000 1.987 284 C HN 0.844 nan 8.230 nan 0.000 0.492 285 H N 0.474 119.423 119.070 -0.203 0.000 2.319 285 H HA -0.203 4.353 4.556 0.001 0.000 0.299 285 H C 2.340 177.581 175.328 -0.146 0.000 1.092 285 H CA 2.033 57.980 56.048 -0.170 0.000 1.302 285 H CB -0.104 29.581 29.762 -0.129 0.000 1.373 285 H HN 0.460 nan 8.280 nan 0.000 0.497 286 Q N -0.218 119.669 119.800 0.146 0.000 2.084 286 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 286 Q C 2.501 178.499 176.000 -0.004 0.000 0.978 286 Q CA 1.450 57.309 55.803 0.094 0.000 0.844 286 Q CB -0.159 28.609 28.738 0.049 0.000 0.898 286 Q HN 0.638 nan 8.270 nan 0.000 0.426 287 A N 0.164 122.956 122.820 -0.046 0.000 1.933 287 A HA -0.188 4.132 4.320 0.001 0.000 0.218 287 A C 1.984 179.465 177.584 -0.172 0.000 1.175 287 A CA 1.424 53.434 52.037 -0.046 0.000 0.628 287 A CB -0.461 18.573 19.000 0.057 0.000 0.814 287 A HN 0.368 nan 8.150 nan 0.000 0.444 288 M N -1.261 118.101 119.600 -0.397 0.000 2.229 288 M HA -0.071 4.410 4.480 0.001 0.000 0.264 288 M C 2.235 178.418 176.300 -0.194 0.000 1.063 288 M CA 1.263 56.322 55.300 -0.401 0.000 1.114 288 M CB -0.395 31.924 32.600 -0.469 0.000 1.387 288 M HN 0.434 nan 8.290 nan 0.000 0.420 289 M N -0.717 118.782 119.600 -0.168 0.000 2.200 289 M HA -0.126 4.354 4.480 0.001 0.000 0.265 289 M C 2.120 178.394 176.300 -0.043 0.000 1.066 289 M CA 1.040 56.279 55.300 -0.102 0.000 1.127 289 M CB -0.348 32.216 32.600 -0.060 0.000 1.379 289 M HN 0.093 nan 8.290 nan 0.000 0.420 290 V N 0.486 120.386 119.914 -0.024 0.000 2.343 290 V HA -0.263 3.857 4.120 0.001 0.000 0.247 290 V C 1.706 177.805 176.094 0.008 0.000 1.051 290 V CA 1.908 64.209 62.300 0.002 0.000 1.036 290 V CB -0.689 31.146 31.823 0.020 0.000 0.654 290 V HN 0.366 nan 8.190 nan 0.000 0.451 291 D N -0.561 119.850 120.400 0.019 0.000 2.117 291 D HA -0.199 4.441 4.640 0.001 0.000 0.197 291 D C 2.191 178.498 176.300 0.012 0.000 0.987 291 D CA 1.499 55.522 54.000 0.037 0.000 0.829 291 D CB -0.208 40.648 40.800 0.094 0.000 0.961 291 D HN 0.527 nan 8.370 nan 0.000 0.460 292 Q N 0.177 119.971 119.800 -0.010 0.000 2.030 292 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 292 Q C 2.044 178.038 176.000 -0.011 0.000 0.986 292 Q CA 1.814 57.607 55.803 -0.016 0.000 0.843 292 Q CB -0.153 28.562 28.738 -0.039 0.000 0.904 292 Q HN 0.219 nan 8.270 nan 0.000 0.420 293 A N 0.896 123.709 122.820 -0.012 0.000 1.978 293 A HA -0.173 4.147 4.320 0.001 0.000 0.220 293 A C 1.563 179.145 177.584 -0.005 0.000 1.170 293 A CA 1.623 53.655 52.037 -0.007 0.000 0.636 293 A CB -0.442 18.555 19.000 -0.005 0.000 0.810 293 A HN 0.447 nan 8.150 nan 0.000 0.448 294 N N -0.614 118.085 118.700 -0.002 0.000 2.383 294 N HA 0.149 4.889 4.740 0.001 0.000 0.192 294 N C 1.032 176.539 175.510 -0.004 0.000 1.141 294 N CA 0.910 53.959 53.050 -0.003 0.000 0.851 294 N CB 0.168 38.655 38.487 0.000 0.000 0.976 294 N HN 0.607 nan 8.380 nan 0.000 0.465 295 G N 1.360 110.157 108.800 -0.004 0.000 2.198 295 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 295 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 295 G C -0.005 174.893 174.900 -0.004 0.000 1.025 295 G CA 0.430 45.527 45.100 -0.005 0.000 0.769 295 G HN 0.440 nan 8.290 nan 0.000 0.507 296 I N -1.082 119.489 120.570 0.003 0.000 2.828 296 I HA 0.761 4.931 4.170 0.001 0.000 0.302 296 I C -1.144 174.985 176.117 0.020 0.000 1.101 296 I CA -1.397 59.905 61.300 0.004 0.000 1.031 296 I CB 2.142 40.142 38.000 -0.000 0.000 1.231 296 I HN 0.037 nan 8.210 nan 0.000 0.427 297 E N 5.316 125.524 120.200 0.013 0.000 2.218 297 E HA 0.620 4.970 4.350 0.001 0.000 0.263 297 E C -0.910 175.675 176.600 -0.026 0.000 0.879 297 E CA -0.568 55.853 56.400 0.035 0.000 0.762 297 E CB 1.862 31.595 29.700 0.055 0.000 1.166 297 E HN 0.699 nan 8.360 nan 0.000 0.415 298 A N 3.780 126.601 122.820 0.001 0.000 2.531 298 A HA 0.060 4.380 4.320 0.001 0.000 0.236 298 A C 1.491 178.904 177.584 -0.284 0.000 1.062 298 A CA 0.408 52.384 52.037 -0.102 0.000 0.760 298 A CB 0.473 19.397 19.000 -0.126 0.000 0.995 298 A HN 0.885 nan 8.150 nan 0.000 0.501 299 V N 1.983 121.736 119.914 -0.268 0.000 2.317 299 V HA -0.230 3.891 4.120 0.001 0.000 0.251 299 V C 1.104 176.691 176.094 -0.845 0.000 1.065 299 V CA 2.323 64.335 62.300 -0.481 0.000 1.049 299 V CB -0.387 31.247 31.823 -0.316 0.000 0.651 299 V HN 0.869 nan 8.190 nan 0.000 0.450 300 W N -0.831 120.323 121.300 -0.243 0.000 2.357 300 W HA 0.450 5.110 4.660 0.000 0.000 0.386 300 W C 1.113 177.574 176.519 -0.095 0.000 0.889 300 W CA -0.010 57.240 57.345 -0.158 0.000 2.425 300 W CB -0.112 29.398 29.460 0.084 0.000 1.244 300 W HN 0.557 nan 8.180 nan 0.000 0.646 301 H N -0.960 118.224 119.070 0.190 0.000 1.452 301 H HA -0.370 4.186 4.556 0.000 0.000 0.090 301 H C 1.165 176.642 175.328 0.248 0.000 0.968 301 H CA 1.693 57.849 56.048 0.180 0.000 1.901 301 H CB -1.025 28.807 29.762 0.116 0.000 2.257 301 H HN 0.028 nan 8.280 nan 0.000 0.961 302 D N 0.269 120.857 120.400 0.313 0.000 2.149 302 D HA -0.163 4.478 4.640 0.001 0.000 0.194 302 D C 2.033 178.418 176.300 0.141 0.000 1.001 302 D CA 1.764 55.865 54.000 0.169 0.000 0.849 302 D CB -0.193 40.633 40.800 0.042 0.000 0.939 302 D HN 0.568 nan 8.370 nan 0.000 0.449 303 E N 0.196 120.499 120.200 0.172 0.000 2.110 303 E HA -0.172 4.178 4.350 0.001 0.000 0.193 303 E C 1.695 178.344 176.600 0.081 0.000 0.988 303 E CA 1.105 57.572 56.400 0.111 0.000 0.804 303 E CB 0.103 29.913 29.700 0.183 0.000 0.745 303 E HN 0.106 nan 8.360 nan 0.000 0.458 304 S N -0.316 115.468 115.700 0.140 0.000 2.368 304 S HA -0.155 4.316 4.470 0.001 0.000 0.225 304 S C 1.591 176.121 174.600 -0.116 0.000 1.030 304 S CA 1.417 59.640 58.200 0.039 0.000 0.999 304 S CB -0.367 62.809 63.200 -0.040 0.000 0.844 304 S HN 0.472 nan 8.310 nan 0.000 0.459 305 H N 0.605 119.683 119.070 0.012 0.000 2.395 305 H HA 0.087 4.643 4.556 0.001 0.000 0.299 305 H C 2.028 177.324 175.328 -0.055 0.000 1.070 305 H CA 1.078 57.114 56.048 -0.020 0.000 1.356 305 H CB -0.257 29.483 29.762 -0.035 0.000 1.401 305 H HN 0.185 nan 8.280 nan 0.000 0.524 306 L N 0.655 121.872 121.223 -0.011 0.000 2.046 306 L HA -0.168 4.173 4.340 0.001 0.000 0.208 306 L C 1.709 178.540 176.870 -0.065 0.000 1.077 306 L CA 1.682 56.441 54.840 -0.134 0.000 0.747 306 L CB -0.514 41.396 42.059 -0.248 0.000 0.896 306 L HN 0.252 nan 8.230 nan 0.000 0.432 307 N N -0.118 118.549 118.700 -0.054 0.000 2.166 307 N HA -0.220 4.520 4.740 0.001 0.000 0.186 307 N C 1.840 177.297 175.510 -0.089 0.000 1.019 307 N CA 1.357 54.393 53.050 -0.023 0.000 0.856 307 N CB -0.069 38.384 38.487 -0.055 0.000 0.993 307 N HN 0.292 nan 8.380 nan 0.000 0.426 308 K N 0.752 121.087 120.400 -0.108 0.000 2.057 308 K HA -0.131 4.189 4.320 0.001 0.000 0.206 308 K C 1.971 178.561 176.600 -0.017 0.000 1.050 308 K CA 0.983 57.201 56.287 -0.114 0.000 0.935 308 K CB -0.683 31.770 32.500 -0.078 0.000 0.715 308 K HN 0.165 nan 8.250 nan 0.000 0.439 309 Y N 0.651 120.910 120.300 -0.067 0.000 2.145 309 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 309 Y C 1.539 177.440 175.900 0.001 0.000 1.145 309 Y CA 1.793 59.882 58.100 -0.017 0.000 1.148 309 Y CB -0.025 38.352 38.460 -0.138 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.454 120.765 121.223 -0.007 0.000 2.376 310 L HA -0.137 4.203 4.340 0.001 0.000 0.219 310 L C 2.161 178.964 176.870 -0.113 0.000 1.133 310 L CA 0.435 55.193 54.840 -0.137 0.000 0.816 310 L CB -0.453 41.364 42.059 -0.403 0.000 0.933 310 L HN 0.328 nan 8.230 nan 0.000 0.449 311 L N -0.275 120.897 121.223 -0.086 0.000 2.072 311 L HA -0.081 4.259 4.340 0.001 0.000 0.205 311 L C 2.558 179.278 176.870 -0.249 0.000 1.079 311 L CA 1.646 56.408 54.840 -0.130 0.000 0.752 311 L CB -0.414 41.547 42.059 -0.162 0.000 0.906 311 L HN 0.058 nan 8.230 nan 0.000 0.436 312 R N -0.792 119.540 120.500 -0.280 0.000 2.200 312 R HA 0.131 4.472 4.340 0.001 0.000 0.208 312 R C -0.078 175.807 176.300 -0.691 0.000 1.033 312 R CA 0.381 56.218 56.100 -0.439 0.000 1.000 312 R CB -0.688 29.349 30.300 -0.439 0.000 0.906 312 R HN 0.507 nan 8.270 nan 0.000 0.462 313 H N 0.512 119.279 119.070 -0.504 0.000 2.791 313 H HA 0.254 4.811 4.556 0.001 0.000 0.272 313 H C -0.531 174.556 175.328 -0.401 0.000 1.188 313 H CA -0.729 55.027 56.048 -0.486 0.000 1.436 313 H CB 0.848 30.173 29.762 -0.729 0.000 1.467 313 H HN -0.359 nan 8.280 nan 0.000 0.500 314 K N 3.880 124.054 120.400 -0.377 0.000 2.451 314 K HA 0.092 4.412 4.320 0.001 0.000 0.280 314 K C -2.314 174.198 176.600 -0.147 0.000 1.020 314 K CA -1.556 54.405 56.287 -0.543 0.000 1.008 314 K CB 0.226 31.922 32.500 -1.341 0.000 0.917 314 K HN 0.462 nan 8.250 nan 0.000 0.478 315 P HA 0.028 nan 4.420 nan 0.000 0.271 315 P C 0.464 177.998 177.300 0.390 0.000 1.218 315 P CA -0.113 63.105 63.100 0.198 0.000 0.780 315 P CB 0.475 32.268 31.700 0.155 0.000 0.901 316 T N -1.109 113.611 114.554 0.277 0.000 3.088 316 T HA 0.127 4.477 4.350 0.001 0.000 0.259 316 T C 0.569 175.395 174.700 0.210 0.000 1.122 316 T CA 0.578 62.839 62.100 0.267 0.000 1.095 316 T CB -0.029 68.957 68.868 0.198 0.000 0.930 316 T HN 0.380 nan 8.240 nan 0.000 0.508 317 K N 0.209 120.729 120.400 0.199 0.000 2.546 317 K HA 0.636 4.956 4.320 0.001 0.000 0.264 317 K C -1.950 174.709 176.600 0.099 0.000 0.937 317 K CA -0.814 55.520 56.287 0.079 0.000 0.833 317 K CB 3.206 35.676 32.500 -0.050 0.000 1.378 317 K HN -0.106 nan 8.250 nan 0.000 0.432 318 V N 3.458 123.364 119.914 -0.012 0.000 2.588 318 V HA 0.418 4.538 4.120 0.001 0.000 0.304 318 V C -0.476 175.464 176.094 -0.258 0.000 1.042 318 V CA -0.939 61.341 62.300 -0.033 0.000 0.877 318 V CB 1.622 33.410 31.823 -0.058 0.000 0.996 318 V HN 0.559 nan 8.190 nan 0.000 0.425 319 L N 3.923 124.948 121.223 -0.331 0.000 2.312 319 L HA 0.506 4.847 4.340 0.001 0.000 0.281 319 L C 0.920 177.519 176.870 -0.452 0.000 1.070 319 L CA -0.157 54.345 54.840 -0.563 0.000 0.805 319 L CB 1.692 43.235 42.059 -0.861 0.000 1.174 319 L HN 0.833 nan 8.230 nan 0.000 0.434 320 S N 2.189 117.544 115.700 -0.575 0.000 2.608 320 S HA 0.241 4.711 4.470 0.001 0.000 0.261 320 S C -1.956 172.406 174.600 -0.397 0.000 1.314 320 S CA -1.065 56.606 58.200 -0.881 0.000 0.992 320 S CB 0.695 62.759 63.200 -1.894 0.000 0.935 320 S HN 0.445 nan 8.310 nan 0.000 0.564 321 P HA 0.012 nan 4.420 nan 0.000 0.231 321 P C 0.731 178.004 177.300 -0.044 0.000 1.158 321 P CA 0.754 63.822 63.100 -0.054 0.000 0.763 321 P CB -0.113 31.597 31.700 0.017 0.000 0.805 322 E N -1.432 118.631 120.200 -0.228 0.000 2.160 322 E HA -0.200 4.150 4.350 0.001 0.000 0.195 322 E C 0.884 177.327 176.600 -0.261 0.000 0.991 322 E CA 1.110 57.329 56.400 -0.301 0.000 0.810 322 E CB -0.484 29.007 29.700 -0.348 0.000 0.742 322 E HN 0.455 nan 8.360 nan 0.000 0.466 323 Y N -0.676 119.602 120.300 -0.036 0.000 2.490 323 Y HA 0.188 4.738 4.550 0.000 0.000 0.281 323 Y C 0.281 176.403 175.900 0.369 0.000 1.174 323 Y CA 0.094 58.263 58.100 0.115 0.000 1.295 323 Y CB 0.672 39.030 38.460 -0.169 0.000 1.062 323 Y HN -0.055 nan 8.280 nan 0.000 0.522 324 L N 0.021 121.462 121.223 0.364 0.000 2.628 324 L HA 0.239 4.579 4.340 0.001 0.000 0.258 324 L C -1.517 175.508 176.870 0.259 0.000 1.027 324 L CA -0.718 54.324 54.840 0.338 0.000 0.910 324 L CB 0.566 42.823 42.059 0.330 0.000 1.157 324 L HN 0.143 nan 8.230 nan 0.000 0.452 325 W N 3.308 124.560 121.300 -0.080 0.000 2.902 325 W HA 0.545 5.205 4.660 0.000 0.000 0.346 325 W C -1.218 175.219 176.519 -0.137 0.000 1.139 325 W CA -0.537 56.740 57.345 -0.112 0.000 1.139 325 W CB 2.318 31.681 29.460 -0.161 0.000 1.439 325 W HN 0.409 nan 8.180 nan 0.000 0.558 326 D N 2.646 122.598 120.400 -0.746 0.000 2.358 326 D HA 0.064 4.704 4.640 0.001 0.000 0.253 326 D C 0.505 176.522 176.300 -0.473 0.000 1.288 326 D CA -0.124 53.600 54.000 -0.460 0.000 0.950 326 D CB 1.547 42.103 40.800 -0.407 0.000 1.197 326 D HN 0.513 nan 8.370 nan 0.000 0.550 327 Q N 2.327 122.070 119.800 -0.096 0.000 2.167 327 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 327 Q C 1.610 177.639 176.000 0.049 0.000 0.970 327 Q CA 1.238 57.108 55.803 0.111 0.000 0.855 327 Q CB 0.341 29.172 28.738 0.155 0.000 0.911 327 Q HN 0.602 nan 8.270 nan 0.000 0.438 328 Q N -0.102 119.691 119.800 -0.012 0.000 2.079 328 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 328 Q C 1.945 177.931 176.000 -0.024 0.000 0.974 328 Q CA 1.250 57.053 55.803 -0.001 0.000 0.840 328 Q CB 0.006 28.739 28.738 -0.009 0.000 0.898 328 Q HN 0.438 nan 8.270 nan 0.000 0.430 329 L N -0.297 120.873 121.223 -0.090 0.000 2.209 329 L HA 0.082 4.423 4.340 0.001 0.000 0.207 329 L C 1.348 178.150 176.870 -0.113 0.000 1.094 329 L CA 1.263 56.038 54.840 -0.108 0.000 0.790 329 L CB 0.309 42.273 42.059 -0.159 0.000 0.932 329 L HN 0.264 nan 8.230 nan 0.000 0.447 330 L N -1.454 119.676 121.223 -0.155 0.000 2.966 330 L HA 0.483 4.824 4.340 0.001 0.000 0.262 330 L C 1.165 178.192 176.870 0.262 0.000 1.165 330 L CA 0.095 54.898 54.840 -0.062 0.000 0.978 330 L CB -0.066 41.704 42.059 -0.482 0.000 1.337 330 L HN 0.320 nan 8.230 nan 0.000 0.563 331 G N 0.713 109.674 108.800 0.270 0.000 2.552 331 G HA2 -0.333 3.627 3.960 0.001 0.000 0.265 331 G HA3 -0.333 3.627 3.960 0.001 0.000 0.265 331 G C -1.112 174.143 174.900 0.593 0.000 1.234 331 G CA 0.140 45.462 45.100 0.370 0.000 0.944 331 G HN 0.185 nan 8.290 nan 0.000 0.568 332 W N 2.501 123.948 121.300 0.245 0.000 2.330 332 W HA 0.582 5.242 4.660 0.001 0.000 0.286 332 W C -2.286 174.260 176.519 0.045 0.000 1.019 332 W CA -2.361 55.046 57.345 0.104 0.000 1.485 332 W CB -0.234 29.252 29.460 0.043 0.000 1.457 332 W HN 0.576 nan 8.180 nan 0.000 0.359 333 P HA 0.231 nan 4.420 nan 0.000 0.269 333 P C 0.812 178.209 177.300 0.161 0.000 1.215 333 P CA 0.316 63.559 63.100 0.239 0.000 0.780 333 P CB 0.949 32.806 31.700 0.261 0.000 0.898 334 A N 1.946 124.811 122.820 0.076 0.000 2.019 334 A HA -0.139 4.181 4.320 0.001 0.000 0.219 334 A C 2.005 179.598 177.584 0.015 0.000 1.164 334 A CA 1.568 53.609 52.037 0.007 0.000 0.644 334 A CB -1.255 17.737 19.000 -0.014 0.000 0.805 334 A HN 0.464 nan 8.150 nan 0.000 0.449 335 V N -0.167 119.767 119.914 0.034 0.000 3.078 335 V HA 0.043 4.163 4.120 0.001 0.000 0.265 335 V C 0.564 176.676 176.094 0.030 0.000 1.122 335 V CA 0.873 63.166 62.300 -0.011 0.000 1.141 335 V CB -0.438 31.389 31.823 0.005 0.000 0.735 335 V HN 0.441 nan 8.190 nan 0.000 0.498 336 L N 0.940 122.191 121.223 0.048 0.000 2.272 336 L HA 0.425 4.766 4.340 0.001 0.000 0.284 336 L C 1.328 178.324 176.870 0.209 0.000 1.045 336 L CA -0.209 54.650 54.840 0.033 0.000 0.842 336 L CB 0.985 42.860 42.059 -0.306 0.000 1.224 336 L HN 0.129 nan 8.230 nan 0.000 0.430 337 R N 1.494 122.084 120.500 0.150 0.000 2.193 337 R HA 0.088 4.428 4.340 0.001 0.000 0.213 337 R C -0.027 176.413 176.300 0.234 0.000 1.055 337 R CA 0.754 56.947 56.100 0.156 0.000 0.995 337 R CB 0.230 30.569 30.300 0.066 0.000 0.893 337 R HN 0.505 nan 8.270 nan 0.000 0.459 338 K N 0.502 120.981 120.400 0.132 0.000 2.502 338 K HA 0.417 4.737 4.320 0.001 0.000 0.257 338 K C -1.230 175.226 176.600 -0.240 0.000 0.938 338 K CA -0.611 55.697 56.287 0.034 0.000 0.819 338 K CB 2.548 35.042 32.500 -0.010 0.000 1.333 338 K HN -0.126 nan 8.250 nan 0.000 0.434 339 L N 3.577 124.557 121.223 -0.405 0.000 2.324 339 L HA 0.435 4.775 4.340 0.001 0.000 0.274 339 L C 0.835 177.527 176.870 -0.297 0.000 1.012 339 L CA -0.441 54.085 54.840 -0.523 0.000 0.859 339 L CB 1.166 42.725 42.059 -0.833 0.000 1.224 339 L HN 0.555 nan 8.230 nan 0.000 0.429 340 R N 2.176 122.538 120.500 -0.229 0.000 2.128 340 R HA 0.168 4.508 4.340 0.001 0.000 0.211 340 R C -0.291 176.039 176.300 0.050 0.000 1.067 340 R CA 0.742 56.762 56.100 -0.133 0.000 1.010 340 R CB 0.438 30.581 30.300 -0.262 0.000 0.922 340 R HN 0.279 nan 8.270 nan 0.000 0.457 341 F N 1.768 121.629 119.950 -0.148 0.000 2.617 341 F HA 0.327 4.854 4.527 0.001 0.000 0.325 341 F C -0.842 174.886 175.800 -0.121 0.000 1.179 341 F CA -0.893 56.970 58.000 -0.227 0.000 0.965 341 F CB 1.696 40.577 39.000 -0.197 0.000 1.232 341 F HN -0.088 nan 8.300 nan 0.000 0.461 342 T N 2.315 116.636 114.554 -0.388 0.000 2.901 342 T HA 0.881 5.231 4.350 0.001 0.000 0.293 342 T C -0.398 174.074 174.700 -0.381 0.000 1.084 342 T CA -0.820 61.105 62.100 -0.292 0.000 1.008 342 T CB 1.543 70.337 68.868 -0.124 0.000 1.170 342 T HN 0.875 nan 8.240 nan 0.000 0.509 343 A N 1.320 123.978 122.820 -0.271 0.000 2.407 343 A HA 0.595 4.915 4.320 0.001 0.000 0.248 343 A C 0.262 177.765 177.584 -0.134 0.000 1.082 343 A CA -0.583 51.314 52.037 -0.234 0.000 0.785 343 A CB -0.055 18.830 19.000 -0.192 0.000 1.020 343 A HN 0.867 nan 8.150 nan 0.000 0.489 344 V N 4.909 124.773 119.914 -0.082 0.000 2.546 344 V HA 0.326 4.447 4.120 0.001 0.000 0.284 344 V C -1.129 174.999 176.094 0.058 0.000 1.050 344 V CA -0.794 61.530 62.300 0.039 0.000 0.981 344 V CB 0.795 32.739 31.823 0.201 0.000 0.990 344 V HN 1.018 nan 8.190 nan 0.000 0.474 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.134 63.100 0.057 0.000 0.800 345 P CB 0.000 31.720 31.700 0.034 0.000 0.726