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 3pbr_1_A DATA FIRST_RESID 54 DATA SEQUENCE RHIAIPAHRG LITDRNGEPL AVSTPVTTLW ANPKELMTAK ERWPQLAAAL DATA SEQUENCE GQDTKLFADR IEQNAEREFI YLVRGLTPEQ GEGVIALKVP GVYSIEEFRR DATA SEQUENCE FYPAGEVVAH AVGFTDVDDR GREGIELAFD EWLAGVPGKR QVLKDRRGRV DATA SEQUENCE IKDVQVTKNA KPGKTLALSI DLRLQYLAHR ELRNALLENG AKAGSLVIMD DATA SEQUENCE VKTGEILAMT NQPTYNPNNR RNLQPAAMRN RAMIDVFEPG STVKPFSMSA DATA SEQUENCE ALASGRWKPS DIVDVYPGTL QIGRYTIRDV SRNSRQLDLT GILIKSSNVG DATA SEQUENCE ISKIAFDIGA ESIYSVMQQV GLGQDTGLGF PGERVGNLPN HRKWPKAETA DATA SEQUENCE TLAYGYGLSV TAIQLAHAYA ALANDGKSVP LSMTRVDRVP DGVQVISPEV DATA SEQUENCE ASTVQGMLQQ VVEAQGGVFR AQVPGYHAAG KSGTARKXXX XXXXXXXNAY DATA SEQUENCE RSLFAGFAPA TDPRIAMVVV IDEPSKAGYF GGLVSAPVFS KVMAGALRLM DATA SEQUENCE NVPPDNLP 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.057 176.300 -0.405 0.000 0.893 54 R CA 0.000 55.958 56.100 -0.237 0.000 0.921 54 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 55 H N 1.060 120.056 119.070 -0.123 0.000 2.600 55 H HA 0.456 5.237 4.556 0.375 0.000 0.357 55 H C -0.660 174.533 175.328 -0.225 0.000 1.106 55 H CA -0.819 55.146 56.048 -0.139 0.000 1.193 55 H CB 2.270 31.966 29.762 -0.110 0.000 1.594 55 H HN 0.051 nan 8.280 nan 0.000 0.526 56 I N 0.488 121.011 120.570 -0.078 0.000 2.389 56 I HA 0.693 5.088 4.170 0.375 0.000 0.288 56 I C -0.103 175.949 176.117 -0.109 0.000 0.999 56 I CA -0.934 60.235 61.300 -0.219 0.000 1.129 56 I CB 0.942 38.742 38.000 -0.333 0.000 1.288 56 I HN 0.646 nan 8.210 nan 0.000 0.444 57 A N 7.180 129.923 122.820 -0.129 0.000 2.462 57 A HA 0.508 5.053 4.320 0.375 0.000 0.243 57 A C 0.082 177.658 177.584 -0.013 0.000 1.076 57 A CA -0.166 51.834 52.037 -0.062 0.000 0.773 57 A CB 0.044 19.008 19.000 -0.060 0.000 1.010 57 A HN 0.756 nan 8.150 nan 0.000 0.493 58 I N 4.123 124.703 120.570 0.016 0.000 2.310 58 I HA 0.223 4.617 4.170 0.375 0.000 0.287 58 I C -2.195 173.977 176.117 0.091 0.000 1.073 58 I CA -1.867 59.467 61.300 0.056 0.000 1.216 58 I CB 1.235 39.269 38.000 0.057 0.000 1.415 58 I HN 0.396 nan 8.210 nan 0.000 0.480 59 P HA 0.065 nan 4.420 nan 0.000 0.266 59 P C -0.457 177.016 177.300 0.289 0.000 1.195 59 P CA -0.082 63.132 63.100 0.190 0.000 0.768 59 P CB 0.707 32.543 31.700 0.227 0.000 0.838 60 A N 2.553 125.480 122.820 0.179 0.000 2.303 60 A HA 0.295 4.840 4.320 0.375 0.000 0.317 60 A C -0.104 177.390 177.584 -0.150 0.000 1.149 60 A CA -0.491 51.597 52.037 0.084 0.000 0.822 60 A CB 0.054 19.056 19.000 0.004 0.000 1.131 60 A HN 0.675 nan 8.150 nan 0.000 0.493 61 H N 2.143 120.877 119.070 -0.559 0.000 3.046 61 H HA 0.080 4.862 4.556 0.375 0.000 0.303 61 H C 0.236 175.254 175.328 -0.516 0.000 1.002 61 H CA 0.482 55.861 56.048 -1.114 0.000 1.460 61 H CB 0.273 29.534 29.762 -0.836 0.000 1.493 61 H HN 0.672 nan 8.280 nan 0.000 0.559 62 R N 3.386 123.375 120.500 -0.853 0.000 2.390 62 R HA 0.207 4.771 4.340 0.375 0.000 0.291 62 R C 0.137 176.126 176.300 -0.517 0.000 1.070 62 R CA -0.216 55.595 56.100 -0.482 0.000 1.014 62 R CB 0.504 30.632 30.300 -0.287 0.000 1.007 62 R HN 0.829 nan 8.270 nan 0.000 0.466 63 G N 3.677 112.328 108.800 -0.249 0.000 2.391 63 G HA2 0.004 4.189 3.960 0.375 0.000 0.234 63 G HA3 0.004 4.189 3.960 0.375 0.000 0.234 63 G C -0.346 174.501 174.900 -0.088 0.000 1.284 63 G CA -0.459 44.562 45.100 -0.132 0.000 0.873 63 G HN 0.551 nan 8.290 nan 0.000 0.549 64 L N 2.711 123.923 121.223 -0.019 0.000 2.453 64 L HA 0.402 4.967 4.340 0.375 0.000 0.272 64 L C 0.157 177.049 176.870 0.037 0.000 1.182 64 L CA 0.029 54.875 54.840 0.010 0.000 0.858 64 L CB 0.452 42.541 42.059 0.050 0.000 1.120 64 L HN 0.398 nan 8.230 nan 0.000 0.474 65 I N 4.850 125.442 120.570 0.037 0.000 2.339 65 I HA 0.378 4.772 4.170 0.375 0.000 0.290 65 I C 0.298 176.441 176.117 0.043 0.000 0.994 65 I CA -0.336 60.992 61.300 0.047 0.000 1.191 65 I CB 1.426 39.467 38.000 0.067 0.000 1.343 65 I HN 0.777 nan 8.210 nan 0.000 0.458 66 T N 0.885 115.456 114.554 0.030 0.000 2.940 66 T HA 0.436 5.011 4.350 0.375 0.000 0.288 66 T C -0.358 174.352 174.700 0.016 0.000 1.045 66 T CA -0.939 61.177 62.100 0.026 0.000 1.018 66 T CB 1.996 70.877 68.868 0.023 0.000 1.151 66 T HN 0.563 nan 8.240 nan 0.000 0.529 67 D N 0.008 120.418 120.400 0.017 0.000 2.414 67 D HA 0.096 4.961 4.640 0.375 0.000 0.259 67 D C 1.493 177.795 176.300 0.003 0.000 1.269 67 D CA -0.764 53.243 54.000 0.012 0.000 1.028 67 D CB 0.544 41.355 40.800 0.018 0.000 1.093 67 D HN 0.830 nan 8.370 nan 0.000 0.545 68 R N -0.324 120.177 120.500 0.001 0.000 2.193 68 R HA -0.058 4.507 4.340 0.375 0.000 0.229 68 R C 0.574 176.876 176.300 0.003 0.000 1.110 68 R CA 1.298 57.396 56.100 -0.003 0.000 0.988 68 R CB -0.751 29.548 30.300 -0.002 0.000 0.871 68 R HN 0.397 nan 8.270 nan 0.000 0.458 69 N N -0.285 118.419 118.700 0.007 0.000 2.230 69 N HA 0.161 5.126 4.740 0.375 0.000 0.202 69 N C 0.178 175.694 175.510 0.009 0.000 1.119 69 N CA 0.287 53.342 53.050 0.009 0.000 0.851 69 N CB 1.416 39.909 38.487 0.010 0.000 0.990 69 N HN 0.458 nan 8.380 nan 0.000 0.497 70 G N 0.631 109.437 108.800 0.011 0.000 2.157 70 G HA2 -0.238 3.947 3.960 0.375 0.000 0.248 70 G HA3 -0.238 3.947 3.960 0.375 0.000 0.248 70 G C -0.318 174.590 174.900 0.014 0.000 0.979 70 G CA -0.337 44.771 45.100 0.013 0.000 0.650 70 G HN 0.186 nan 8.290 nan 0.000 0.529 71 E N 1.619 121.826 120.200 0.012 0.000 2.344 71 E HA 0.289 4.863 4.350 0.375 0.000 0.270 71 E C -2.048 174.564 176.600 0.019 0.000 1.021 71 E CA -1.678 54.729 56.400 0.011 0.000 0.887 71 E CB 0.946 30.650 29.700 0.007 0.000 0.997 71 E HN 0.328 nan 8.360 nan 0.000 0.429 72 P HA 0.101 nan 4.420 nan 0.000 0.276 72 P C 0.124 177.451 177.300 0.045 0.000 1.243 72 P CA 0.120 63.238 63.100 0.030 0.000 0.768 72 P CB 0.811 32.526 31.700 0.025 0.000 0.856 73 L N 2.101 123.362 121.223 0.064 0.000 2.577 73 L HA 0.415 4.980 4.340 0.375 0.000 0.225 73 L C 0.990 177.963 176.870 0.173 0.000 1.053 73 L CA 0.303 55.208 54.840 0.109 0.000 0.866 73 L CB 0.171 42.291 42.059 0.101 0.000 1.132 73 L HN 0.343 nan 8.230 nan 0.000 0.486 74 A N 0.521 123.400 122.820 0.100 0.000 2.442 74 A HA 0.670 5.215 4.320 0.375 0.000 0.284 74 A C -1.199 176.348 177.584 -0.061 0.000 1.058 74 A CA -0.299 51.739 52.037 0.002 0.000 0.738 74 A CB 1.411 20.508 19.000 0.161 0.000 1.242 74 A HN -0.143 nan 8.150 nan 0.000 0.421 75 V N 1.927 121.770 119.914 -0.119 0.000 2.487 75 V HA 0.409 4.754 4.120 0.375 0.000 0.298 75 V C 0.380 176.454 176.094 -0.034 0.000 1.028 75 V CA -0.574 61.704 62.300 -0.038 0.000 0.860 75 V CB 1.872 33.710 31.823 0.025 0.000 0.991 75 V HN 0.841 nan 8.190 nan 0.000 0.427 76 S N 3.374 119.025 115.700 -0.081 0.000 2.430 76 S HA 0.320 5.015 4.470 0.375 0.000 0.282 76 S C 0.386 175.110 174.600 0.206 0.000 1.186 76 S CA -0.068 58.094 58.200 -0.064 0.000 1.060 76 S CB 0.511 63.390 63.200 -0.535 0.000 0.966 76 S HN 0.942 nan 8.310 nan 0.000 0.501 77 T N 3.497 118.241 114.554 0.317 0.000 2.797 77 T HA 0.511 5.086 4.350 0.375 0.000 0.279 77 T C -3.075 171.829 174.700 0.339 0.000 0.991 77 T CA -2.799 59.496 62.100 0.325 0.000 0.979 77 T CB 0.982 69.967 68.868 0.195 0.000 0.943 77 T HN 0.110 nan 8.240 nan 0.000 0.444 78 P HA 0.280 nan 4.420 nan 0.000 0.264 78 P C -0.622 176.684 177.300 0.011 0.000 1.193 78 P CA -0.282 62.824 63.100 0.009 0.000 0.763 78 P CB 0.557 32.250 31.700 -0.012 0.000 0.810 79 V N 0.158 120.045 119.914 -0.046 0.000 3.040 79 V HA 0.838 5.183 4.120 0.375 0.000 0.312 79 V C -0.456 175.628 176.094 -0.017 0.000 1.115 79 V CA -0.941 61.367 62.300 0.014 0.000 0.998 79 V CB 1.993 33.864 31.823 0.081 0.000 1.042 79 V HN 0.535 nan 8.190 nan 0.000 0.433 80 T N -0.659 113.907 114.554 0.019 0.000 2.770 80 T HA 0.625 5.200 4.350 0.375 0.000 0.283 80 T C -0.093 174.651 174.700 0.072 0.000 0.988 80 T CA -0.374 61.748 62.100 0.038 0.000 0.957 80 T CB 0.943 69.830 68.868 0.032 0.000 0.930 80 T HN 0.868 nan 8.240 nan 0.000 0.443 81 T N 4.296 118.921 114.554 0.119 0.000 2.829 81 T HA 0.554 5.129 4.350 0.375 0.000 0.282 81 T C -0.107 174.735 174.700 0.237 0.000 0.990 81 T CA -0.673 61.534 62.100 0.179 0.000 1.028 81 T CB 0.518 69.520 68.868 0.223 0.000 0.951 81 T HN 0.512 nan 8.240 nan 0.000 0.460 82 L N 4.350 125.701 121.223 0.213 0.000 2.307 82 L HA 0.693 5.258 4.340 0.375 0.000 0.284 82 L C -0.245 176.766 176.870 0.235 0.000 1.023 82 L CA -0.983 53.954 54.840 0.163 0.000 0.810 82 L CB 1.062 43.153 42.059 0.053 0.000 1.231 82 L HN 0.658 nan 8.230 nan 0.000 0.423 83 W N 2.337 123.610 121.300 -0.044 0.000 2.975 83 W HA 0.910 5.794 4.660 0.375 0.000 0.342 83 W C -1.552 174.829 176.519 -0.229 0.000 1.168 83 W CA -1.273 55.902 57.345 -0.282 0.000 1.141 83 W CB 1.707 30.771 29.460 -0.661 0.000 1.445 83 W HN 0.574 nan 8.180 nan 0.000 0.560 84 A N 2.012 124.752 122.820 -0.134 0.000 2.498 84 A HA 0.452 4.997 4.320 0.375 0.000 0.298 84 A C -1.444 176.148 177.584 0.014 0.000 1.075 84 A CA -0.844 51.053 52.037 -0.234 0.000 0.714 84 A CB 1.856 20.734 19.000 -0.205 0.000 1.299 84 A HN 0.578 nan 8.150 nan 0.000 0.407 85 N N 1.631 120.344 118.700 0.022 0.000 2.589 85 N HA 0.385 5.350 4.740 0.375 0.000 0.232 85 N C -2.163 173.384 175.510 0.061 0.000 1.015 85 N CA -2.320 50.832 53.050 0.170 0.000 0.931 85 N CB 1.235 39.882 38.487 0.266 0.000 1.150 85 N HN 0.130 nan 8.380 nan 0.000 0.512 86 P HA -0.192 nan 4.420 nan 0.000 0.217 86 P C 0.704 178.040 177.300 0.061 0.000 1.151 86 P CA 1.644 64.744 63.100 -0.000 0.000 0.849 86 P CB 0.299 31.982 31.700 -0.028 0.000 0.787 87 K N -0.652 119.793 120.400 0.075 0.000 2.152 87 K HA -0.208 4.337 4.320 0.375 0.000 0.206 87 K C 2.073 178.725 176.600 0.087 0.000 1.048 87 K CA 1.462 57.797 56.287 0.081 0.000 0.933 87 K CB -0.232 32.314 32.500 0.076 0.000 0.721 87 K HN 0.149 nan 8.250 nan 0.000 0.447 88 E N 1.156 121.408 120.200 0.087 0.000 2.140 88 E HA 0.022 4.597 4.350 0.375 0.000 0.191 88 E C 1.806 178.460 176.600 0.090 0.000 0.973 88 E CA 0.372 56.818 56.400 0.077 0.000 0.829 88 E CB -0.056 29.689 29.700 0.075 0.000 0.781 88 E HN 0.122 nan 8.360 nan 0.000 0.466 89 L N 0.170 121.453 121.223 0.100 0.000 2.079 89 L HA -0.152 4.413 4.340 0.375 0.000 0.210 89 L C 2.066 179.195 176.870 0.432 0.000 1.081 89 L CA 0.904 55.872 54.840 0.214 0.000 0.752 89 L CB -0.252 41.858 42.059 0.086 0.000 0.896 89 L HN 0.331 nan 8.230 nan 0.000 0.433 90 M N -0.742 119.053 119.600 0.325 0.000 2.435 90 M HA -0.139 4.565 4.480 0.375 0.000 0.262 90 M C 2.143 178.514 176.300 0.119 0.000 1.065 90 M CA 1.832 57.321 55.300 0.314 0.000 1.076 90 M CB -1.221 31.503 32.600 0.208 0.000 1.403 90 M HN 0.412 nan 8.290 nan 0.000 0.454 91 T N -3.152 111.455 114.554 0.089 0.000 3.081 91 T HA 0.351 4.926 4.350 0.375 0.000 0.250 91 T C 0.986 175.675 174.700 -0.019 0.000 1.100 91 T CA 0.530 62.642 62.100 0.019 0.000 1.038 91 T CB 0.036 68.921 68.868 0.028 0.000 0.962 91 T HN 0.285 nan 8.240 nan 0.000 0.516 92 A N 0.683 123.503 122.820 0.000 0.000 2.812 92 A HA 0.478 5.023 4.320 0.375 0.000 0.294 92 A C 1.508 178.972 177.584 -0.200 0.000 1.014 92 A CA -0.657 51.359 52.037 -0.036 0.000 1.024 92 A CB -0.067 18.963 19.000 0.051 0.000 1.162 92 A HN 0.333 nan 8.150 nan 0.000 0.511 93 K N 1.028 121.119 120.400 -0.515 0.000 2.160 93 K HA -0.205 4.340 4.320 0.375 0.000 0.206 93 K C 1.735 177.920 176.600 -0.691 0.000 1.047 93 K CA 1.621 57.192 56.287 -1.194 0.000 0.930 93 K CB 0.098 31.971 32.500 -1.045 0.000 0.720 93 K HN 0.777 nan 8.250 nan 0.000 0.450 94 E N 1.107 121.113 120.200 -0.324 0.000 2.338 94 E HA -0.182 4.393 4.350 0.375 0.000 0.197 94 E C 1.402 177.959 176.600 -0.071 0.000 1.007 94 E CA 0.952 57.254 56.400 -0.164 0.000 0.849 94 E CB 0.006 29.638 29.700 -0.113 0.000 0.774 94 E HN 0.180 nan 8.360 nan 0.000 0.506 95 R N -0.242 120.244 120.500 -0.024 0.000 2.210 95 R HA 0.017 4.582 4.340 0.375 0.000 0.203 95 R C 1.792 178.206 176.300 0.191 0.000 1.010 95 R CA 0.452 56.596 56.100 0.073 0.000 1.008 95 R CB -0.627 29.723 30.300 0.083 0.000 0.923 95 R HN 0.248 nan 8.270 nan 0.000 0.469 96 W N 1.811 123.116 121.300 0.008 0.000 2.302 96 W HA -0.090 4.795 4.660 0.375 0.000 0.320 96 W C -0.606 175.849 176.519 -0.106 0.000 1.241 96 W CA 0.885 58.255 57.345 0.043 0.000 1.264 96 W CB -2.108 27.466 29.460 0.190 0.000 1.154 96 W HN 0.145 nan 8.180 nan 0.000 0.483 97 P HA -0.206 nan 4.420 nan 0.000 0.216 97 P C 1.722 178.988 177.300 -0.057 0.000 1.150 97 P CA 2.262 65.382 63.100 0.034 0.000 0.837 97 P CB -0.225 31.502 31.700 0.045 0.000 0.786 98 Q N -0.905 118.869 119.800 -0.043 0.000 2.119 98 Q HA -0.158 4.407 4.340 0.375 0.000 0.201 98 Q C 1.969 177.894 176.000 -0.125 0.000 0.972 98 Q CA 1.000 56.763 55.803 -0.067 0.000 0.847 98 Q CB -0.554 28.160 28.738 -0.041 0.000 0.903 98 Q HN 0.103 nan 8.270 nan 0.000 0.433 99 L N 0.564 121.686 121.223 -0.169 0.000 1.988 99 L HA -0.090 4.474 4.340 0.375 0.000 0.207 99 L C 2.250 178.818 176.870 -0.503 0.000 1.071 99 L CA 2.283 56.954 54.840 -0.283 0.000 0.744 99 L CB -0.976 40.929 42.059 -0.257 0.000 0.893 99 L HN 0.199 nan 8.230 nan 0.000 0.433 100 A N -0.437 121.904 122.820 -0.798 0.000 1.917 100 A HA -0.208 4.337 4.320 0.375 0.000 0.219 100 A C 2.430 179.819 177.584 -0.325 0.000 1.182 100 A CA 2.254 53.813 52.037 -0.797 0.000 0.633 100 A CB -1.311 17.329 19.000 -0.600 0.000 0.819 100 A HN 0.615 nan 8.150 nan 0.000 0.448 101 A N -0.422 122.273 122.820 -0.209 0.000 1.930 101 A HA 0.204 4.749 4.320 0.375 0.000 0.217 101 A C 2.474 179.995 177.584 -0.105 0.000 1.175 101 A CA 1.955 53.923 52.037 -0.115 0.000 0.627 101 A CB -0.925 18.028 19.000 -0.079 0.000 0.815 101 A HN 1.101 nan 8.150 nan 0.000 0.443 102 A N -0.355 122.390 122.820 -0.126 0.000 1.969 102 A HA 0.063 4.608 4.320 0.375 0.000 0.218 102 A C 1.832 179.364 177.584 -0.086 0.000 1.169 102 A CA 1.288 53.267 52.037 -0.095 0.000 0.635 102 A CB -0.468 18.474 19.000 -0.097 0.000 0.810 102 A HN 0.471 nan 8.150 nan 0.000 0.445 103 L N -0.830 120.323 121.223 -0.118 0.000 2.611 103 L HA 0.234 4.799 4.340 0.375 0.000 0.229 103 L C 1.493 178.335 176.870 -0.047 0.000 1.137 103 L CA 0.313 55.109 54.840 -0.074 0.000 0.901 103 L CB -0.416 41.597 42.059 -0.077 0.000 1.098 103 L HN 0.504 nan 8.230 nan 0.000 0.456 104 G N 0.533 109.300 108.800 -0.054 0.000 2.283 104 G HA2 -0.293 3.892 3.960 0.375 0.000 0.280 104 G HA3 -0.293 3.892 3.960 0.375 0.000 0.280 104 G C 0.161 175.049 174.900 -0.019 0.000 1.029 104 G CA 0.221 45.302 45.100 -0.031 0.000 0.840 104 G HN 0.501 nan 8.290 nan 0.000 0.505 105 Q N -0.518 119.262 119.800 -0.034 0.000 2.235 105 Q HA 0.420 4.985 4.340 0.375 0.000 0.256 105 Q C -0.257 175.751 176.000 0.013 0.000 0.951 105 Q CA -0.817 54.992 55.803 0.010 0.000 0.890 105 Q CB 1.391 30.166 28.738 0.061 0.000 1.279 105 Q HN 0.377 nan 8.270 nan 0.000 0.444 106 D N 0.313 120.743 120.400 0.050 0.000 2.417 106 D HA -0.022 4.843 4.640 0.375 0.000 0.250 106 D C 0.545 176.902 176.300 0.096 0.000 1.166 106 D CA 0.355 54.389 54.000 0.056 0.000 0.881 106 D CB 0.983 41.817 40.800 0.056 0.000 1.164 106 D HN 0.444 nan 8.370 nan 0.000 0.467 107 T N 3.711 118.312 114.554 0.079 0.000 2.685 107 T HA -0.208 4.367 4.350 0.375 0.000 0.268 107 T C 1.592 176.405 174.700 0.187 0.000 1.034 107 T CA 1.081 63.255 62.100 0.123 0.000 1.149 107 T CB -0.081 68.839 68.868 0.087 0.000 0.860 107 T HN 0.452 nan 8.240 nan 0.000 0.449 108 K N 1.131 121.611 120.400 0.133 0.000 2.062 108 K HA 0.170 4.715 4.320 0.375 0.000 0.205 108 K C 2.411 179.079 176.600 0.112 0.000 1.051 108 K CA 0.700 57.061 56.287 0.123 0.000 0.941 108 K CB -0.739 31.811 32.500 0.082 0.000 0.719 108 K HN 0.353 nan 8.250 nan 0.000 0.440 109 L N 0.030 121.312 121.223 0.099 0.000 2.083 109 L HA -0.144 4.421 4.340 0.375 0.000 0.209 109 L C 2.491 179.403 176.870 0.069 0.000 1.083 109 L CA 1.039 55.922 54.840 0.070 0.000 0.752 109 L CB -0.415 41.683 42.059 0.065 0.000 0.899 109 L HN 0.000 nan 8.230 nan 0.000 0.433 110 F N 0.713 120.648 119.950 -0.025 0.000 2.084 110 F HA -0.208 4.544 4.527 0.375 0.000 0.296 110 F C 2.504 178.224 175.800 -0.134 0.000 1.111 110 F CA 1.378 59.328 58.000 -0.082 0.000 1.224 110 F CB -0.264 38.692 39.000 -0.073 0.000 0.991 110 F HN -0.014 nan 8.300 nan 0.000 0.471 111 A N 0.169 123.074 122.820 0.143 0.000 1.883 111 A HA -0.243 4.302 4.320 0.375 0.000 0.217 111 A C 1.965 179.541 177.584 -0.012 0.000 1.186 111 A CA 2.173 54.298 52.037 0.146 0.000 0.624 111 A CB -1.155 18.115 19.000 0.450 0.000 0.822 111 A HN 0.472 nan 8.150 nan 0.000 0.444 112 D N -0.858 119.547 120.400 0.008 0.000 2.104 112 D HA -0.167 4.697 4.640 0.375 0.000 0.194 112 D C 2.076 178.316 176.300 -0.100 0.000 0.994 112 D CA 1.374 55.366 54.000 -0.013 0.000 0.830 112 D CB -0.373 40.430 40.800 0.005 0.000 0.959 112 D HN 0.489 nan 8.370 nan 0.000 0.452 113 R N 0.221 120.607 120.500 -0.189 0.000 2.083 113 R HA -0.131 4.434 4.340 0.375 0.000 0.237 113 R C 2.196 178.297 176.300 -0.332 0.000 1.137 113 R CA 1.016 56.966 56.100 -0.250 0.000 0.951 113 R CB -0.097 30.021 30.300 -0.304 0.000 0.851 113 R HN 0.130 nan 8.270 nan 0.000 0.434 114 I N 1.274 121.508 120.570 -0.559 0.000 2.179 114 I HA -0.231 4.164 4.170 0.375 0.000 0.242 114 I C 2.181 178.153 176.117 -0.241 0.000 1.088 114 I CA 1.394 62.345 61.300 -0.582 0.000 1.357 114 I CB -1.426 35.865 38.000 -1.181 0.000 1.051 114 I HN 0.220 nan 8.210 nan 0.000 0.409 115 E N 0.927 121.065 120.200 -0.104 0.000 2.085 115 E HA -0.236 4.339 4.350 0.375 0.000 0.194 115 E C 2.153 178.755 176.600 0.005 0.000 0.994 115 E CA 1.153 57.583 56.400 0.050 0.000 0.801 115 E CB -0.283 29.488 29.700 0.119 0.000 0.743 115 E HN 0.616 nan 8.360 nan 0.000 0.453 116 Q N 0.019 119.799 119.800 -0.033 0.000 2.364 116 Q HA -0.077 4.488 4.340 0.375 0.000 0.207 116 Q C 0.667 176.649 176.000 -0.030 0.000 0.970 116 Q CA 0.825 56.612 55.803 -0.026 0.000 0.888 116 Q CB 0.012 28.730 28.738 -0.035 0.000 0.951 116 Q HN 0.176 nan 8.270 nan 0.000 0.469 117 N N -1.199 117.470 118.700 -0.052 0.000 2.200 117 N HA 0.192 5.157 4.740 0.375 0.000 0.224 117 N C 0.635 176.134 175.510 -0.019 0.000 1.179 117 N CA 0.281 53.307 53.050 -0.040 0.000 0.877 117 N CB 0.718 39.163 38.487 -0.070 0.000 1.072 117 N HN 0.113 nan 8.380 nan 0.000 0.519 118 A N 0.763 123.582 122.820 -0.001 0.000 2.093 118 A HA -0.177 4.367 4.320 0.375 0.000 0.222 118 A C 1.649 179.256 177.584 0.037 0.000 1.162 118 A CA 1.426 53.482 52.037 0.032 0.000 0.655 118 A CB -0.070 18.964 19.000 0.058 0.000 0.805 118 A HN 0.175 nan 8.150 nan 0.000 0.461 119 E N -0.603 119.614 120.200 0.029 0.000 2.481 119 E HA 0.087 4.661 4.350 0.375 0.000 0.198 119 E C 0.411 177.033 176.600 0.037 0.000 1.027 119 E CA -0.038 56.382 56.400 0.033 0.000 0.900 119 E CB 0.205 29.921 29.700 0.027 0.000 0.993 119 E HN 0.567 nan 8.360 nan 0.000 0.482 120 R N 0.405 120.928 120.500 0.038 0.000 2.528 120 R HA 0.266 4.831 4.340 0.375 0.000 0.271 120 R C 0.832 177.181 176.300 0.081 0.000 1.056 120 R CA -0.089 56.042 56.100 0.053 0.000 1.117 120 R CB 0.846 31.175 30.300 0.047 0.000 1.085 120 R HN 0.020 nan 8.270 nan 0.000 0.530 121 E N 0.343 120.613 120.200 0.116 0.000 2.511 121 E HA 0.101 4.676 4.350 0.375 0.000 0.209 121 E C -0.870 175.909 176.600 0.299 0.000 0.986 121 E CA 0.052 56.555 56.400 0.173 0.000 0.974 121 E CB 0.689 30.471 29.700 0.137 0.000 1.030 121 E HN 0.290 nan 8.360 nan 0.000 0.490 122 F N 1.658 121.651 119.950 0.072 0.000 2.605 122 F HA 0.404 5.156 4.527 0.375 0.000 0.320 122 F C -1.677 174.116 175.800 -0.012 0.000 1.159 122 F CA -1.058 56.976 58.000 0.057 0.000 0.999 122 F CB 1.189 40.061 39.000 -0.214 0.000 1.258 122 F HN -0.179 nan 8.300 nan 0.000 0.464 123 I N 2.145 122.522 120.570 -0.322 0.000 2.802 123 I HA 0.522 4.917 4.170 0.375 0.000 0.298 123 I C -1.978 173.888 176.117 -0.419 0.000 1.176 123 I CA -1.051 60.116 61.300 -0.221 0.000 1.025 123 I CB 2.075 40.019 38.000 -0.095 0.000 1.243 123 I HN 0.471 nan 8.210 nan 0.000 0.424 124 Y N 3.967 124.206 120.300 -0.102 0.000 2.319 124 Y HA 0.427 5.202 4.550 0.376 0.000 0.328 124 Y C 0.860 176.747 175.900 -0.020 0.000 1.133 124 Y CA -0.208 57.872 58.100 -0.034 0.000 1.265 124 Y CB 1.454 39.962 38.460 0.081 0.000 1.218 124 Y HN 0.528 nan 8.280 nan 0.000 0.508 125 L N 2.085 123.416 121.223 0.180 0.000 2.269 125 L HA 0.264 4.829 4.340 0.375 0.000 0.200 125 L C -0.168 176.787 176.870 0.141 0.000 1.069 125 L CA 0.414 55.334 54.840 0.134 0.000 0.804 125 L CB 0.255 42.385 42.059 0.118 0.000 0.987 125 L HN 0.412 nan 8.230 nan 0.000 0.468 126 V N -0.095 119.903 119.914 0.139 0.000 2.969 126 V HA 0.444 4.788 4.120 0.375 0.000 0.304 126 V C -1.467 174.679 176.094 0.087 0.000 1.192 126 V CA -0.589 61.765 62.300 0.091 0.000 0.962 126 V CB 2.559 34.420 31.823 0.064 0.000 1.045 126 V HN 0.175 nan 8.190 nan 0.000 0.428 127 R N 3.405 123.919 120.500 0.023 0.000 2.670 127 R HA 0.678 5.243 4.340 0.375 0.000 0.289 127 R C 0.644 176.951 176.300 0.010 0.000 0.965 127 R CA -0.239 55.856 56.100 -0.009 0.000 0.899 127 R CB 1.859 32.075 30.300 -0.139 0.000 1.173 127 R HN 1.474 nan 8.270 nan 0.000 0.456 128 G N 1.635 110.453 108.800 0.030 0.000 2.136 128 G HA2 -0.240 3.945 3.960 0.375 0.000 0.242 128 G HA3 -0.240 3.945 3.960 0.375 0.000 0.242 128 G C 0.120 175.065 174.900 0.074 0.000 0.989 128 G CA -0.232 44.900 45.100 0.053 0.000 0.682 128 G HN 0.357 nan 8.290 nan 0.000 0.522 129 L N 1.069 122.327 121.223 0.058 0.000 2.464 129 L HA 0.450 5.015 4.340 0.375 0.000 0.264 129 L C 1.756 178.655 176.870 0.048 0.000 1.199 129 L CA 0.125 54.995 54.840 0.050 0.000 0.818 129 L CB 0.232 42.313 42.059 0.036 0.000 1.102 129 L HN 0.441 nan 8.230 nan 0.000 0.473 130 T N -1.913 112.661 114.554 0.034 0.000 2.860 130 T HA 0.141 4.716 4.350 0.375 0.000 0.299 130 T C -1.834 172.871 174.700 0.010 0.000 1.045 130 T CA -1.443 60.667 62.100 0.017 0.000 1.071 130 T CB 1.088 69.955 68.868 -0.001 0.000 0.985 130 T HN 0.368 nan 8.240 nan 0.000 0.537 131 P HA -0.106 nan 4.420 nan 0.000 0.216 131 P C 1.433 178.733 177.300 0.000 0.000 1.153 131 P CA 1.169 64.269 63.100 -0.000 0.000 0.858 131 P CB 0.070 31.767 31.700 -0.005 0.000 0.789 132 E N -0.484 119.714 120.200 -0.003 0.000 2.110 132 E HA -0.231 4.344 4.350 0.375 0.000 0.193 132 E C 2.083 178.680 176.600 -0.005 0.000 0.988 132 E CA 1.026 57.423 56.400 -0.005 0.000 0.804 132 E CB -0.181 29.514 29.700 -0.008 0.000 0.745 132 E HN 0.277 nan 8.360 nan 0.000 0.458 133 Q N -0.624 119.174 119.800 -0.002 0.000 2.046 133 Q HA -0.094 4.471 4.340 0.375 0.000 0.200 133 Q C 2.230 178.229 176.000 -0.002 0.000 0.975 133 Q CA 1.277 57.079 55.803 -0.002 0.000 0.836 133 Q CB -0.219 28.521 28.738 0.004 0.000 0.896 133 Q HN 0.382 nan 8.270 nan 0.000 0.428 134 G N 0.847 109.650 108.800 0.005 0.000 2.440 134 G HA2 -0.293 3.892 3.960 0.375 0.000 0.218 134 G HA3 -0.293 3.892 3.960 0.375 0.000 0.218 134 G C 1.061 175.960 174.900 -0.000 0.000 1.154 134 G CA 0.917 46.023 45.100 0.009 0.000 0.767 134 G HN 0.325 nan 8.290 nan 0.000 0.552 135 E N 0.006 120.205 120.200 -0.002 0.000 2.077 135 E HA -0.036 4.538 4.350 0.375 0.000 0.193 135 E C 2.784 179.376 176.600 -0.014 0.000 0.989 135 E CA 0.624 57.020 56.400 -0.005 0.000 0.800 135 E CB -0.351 29.347 29.700 -0.003 0.000 0.746 135 E HN 0.381 nan 8.360 nan 0.000 0.452 136 G N 0.723 109.514 108.800 -0.015 0.000 2.440 136 G HA2 -0.253 3.932 3.960 0.375 0.000 0.218 136 G HA3 -0.253 3.932 3.960 0.375 0.000 0.218 136 G C 1.702 176.584 174.900 -0.030 0.000 1.154 136 G CA 1.011 46.099 45.100 -0.021 0.000 0.767 136 G HN 0.138 nan 8.290 nan 0.000 0.552 137 V N 1.323 121.217 119.914 -0.034 0.000 2.379 137 V HA -0.046 4.299 4.120 0.375 0.000 0.245 137 V C 2.710 178.768 176.094 -0.059 0.000 1.044 137 V CA 0.744 63.015 62.300 -0.049 0.000 1.036 137 V CB -0.315 31.478 31.823 -0.050 0.000 0.664 137 V HN 0.230 nan 8.190 nan 0.000 0.453 138 I N 1.098 121.637 120.570 -0.052 0.000 2.454 138 I HA -0.185 4.210 4.170 0.375 0.000 0.254 138 I C 2.531 178.616 176.117 -0.053 0.000 1.156 138 I CA 1.810 63.073 61.300 -0.063 0.000 1.433 138 I CB -1.421 36.555 38.000 -0.039 0.000 1.082 138 I HN 0.330 nan 8.210 nan 0.000 0.432 139 A N 0.135 122.931 122.820 -0.039 0.000 2.216 139 A HA -0.051 4.494 4.320 0.375 0.000 0.214 139 A C 2.235 179.797 177.584 -0.037 0.000 1.160 139 A CA 0.634 52.652 52.037 -0.032 0.000 0.725 139 A CB -0.564 18.422 19.000 -0.024 0.000 0.784 139 A HN 0.427 nan 8.150 nan 0.000 0.472 140 L N -2.120 119.075 121.223 -0.047 0.000 2.395 140 L HA 0.045 4.610 4.340 0.375 0.000 0.218 140 L C 0.902 177.743 176.870 -0.049 0.000 1.130 140 L CA 0.528 55.340 54.840 -0.046 0.000 0.826 140 L CB -0.171 41.857 42.059 -0.053 0.000 0.941 140 L HN 0.325 nan 8.230 nan 0.000 0.451 141 K N 0.091 120.455 120.400 -0.060 0.000 3.125 141 K HA -0.149 4.396 4.320 0.375 0.000 0.268 141 K C -0.508 176.046 176.600 -0.076 0.000 1.078 141 K CA -0.061 56.187 56.287 -0.065 0.000 0.775 141 K CB -1.300 31.175 32.500 -0.042 0.000 1.253 141 K HN 0.033 nan 8.250 nan 0.000 0.486 142 V N 1.485 121.341 119.914 -0.097 0.000 2.470 142 V HA 0.118 4.462 4.120 0.375 0.000 0.276 142 V C -1.668 174.340 176.094 -0.145 0.000 1.040 142 V CA -1.193 61.058 62.300 -0.083 0.000 1.008 142 V CB 0.586 32.375 31.823 -0.056 0.000 0.990 142 V HN 0.143 nan 8.190 nan 0.000 0.477 143 P HA 0.196 nan 4.420 nan 0.000 0.265 143 P C 0.979 178.163 177.300 -0.193 0.000 1.193 143 P CA 1.201 64.229 63.100 -0.119 0.000 0.765 143 P CB 0.550 32.230 31.700 -0.033 0.000 0.823 144 G N 1.080 109.675 108.800 -0.342 0.000 2.162 144 G HA2 -0.199 3.986 3.960 0.375 0.000 0.260 144 G HA3 -0.199 3.986 3.960 0.375 0.000 0.260 144 G C -0.062 174.326 174.900 -0.854 0.000 0.976 144 G CA -0.113 44.730 45.100 -0.429 0.000 0.655 144 G HN 0.532 nan 8.290 nan 0.000 0.533 145 V N 0.910 120.208 119.914 -1.026 0.000 2.357 145 V HA 0.711 5.056 4.120 0.375 0.000 0.284 145 V C -0.157 175.252 176.094 -1.143 0.000 1.018 145 V CA -0.773 61.007 62.300 -0.866 0.000 0.841 145 V CB 0.758 32.334 31.823 -0.411 0.000 0.991 145 V HN 0.290 nan 8.190 nan 0.000 0.437 146 Y N 1.763 121.630 120.300 -0.722 0.000 2.602 146 Y HA 0.705 5.480 4.550 0.375 0.000 0.342 146 Y C 0.481 176.130 175.900 -0.417 0.000 1.029 146 Y CA -0.975 56.724 58.100 -0.668 0.000 1.080 146 Y CB 2.218 40.075 38.460 -1.005 0.000 1.284 146 Y HN 0.577 nan 8.280 nan 0.000 0.485 147 S N 0.968 116.717 115.700 0.081 0.000 2.503 147 S HA 0.798 5.493 4.470 0.375 0.000 0.301 147 S C -1.194 173.607 174.600 0.335 0.000 1.087 147 S CA -0.655 57.659 58.200 0.189 0.000 1.042 147 S CB 1.106 64.368 63.200 0.102 0.000 1.043 147 S HN 0.571 nan 8.310 nan 0.000 0.489 148 I N 1.816 122.596 120.570 0.350 0.000 2.418 148 I HA 0.308 4.703 4.170 0.375 0.000 0.287 148 I C -0.165 176.035 176.117 0.139 0.000 1.008 148 I CA -0.488 60.981 61.300 0.281 0.000 1.104 148 I CB 1.877 40.075 38.000 0.330 0.000 1.264 148 I HN 0.732 nan 8.210 nan 0.000 0.438 149 E N 6.401 126.635 120.200 0.056 0.000 2.166 149 E HA 0.206 4.781 4.350 0.375 0.000 0.279 149 E C -0.564 175.936 176.600 -0.168 0.000 1.095 149 E CA 0.041 56.401 56.400 -0.067 0.000 0.888 149 E CB 1.056 30.701 29.700 -0.091 0.000 1.041 149 E HN 0.497 nan 8.360 nan 0.000 0.414 150 E N 1.933 122.008 120.200 -0.209 0.000 2.396 150 E HA 0.520 5.095 4.350 0.375 0.000 0.251 150 E C -0.942 175.388 176.600 -0.450 0.000 0.949 150 E CA -0.888 55.382 56.400 -0.217 0.000 0.834 150 E CB 1.239 30.939 29.700 -0.000 0.000 1.309 150 E HN 0.223 nan 8.360 nan 0.000 0.405 151 F N 0.351 120.344 119.950 0.072 0.000 2.540 151 F HA 0.479 5.230 4.527 0.375 0.000 0.317 151 F C -0.006 175.815 175.800 0.035 0.000 1.104 151 F CA -0.819 57.220 58.000 0.065 0.000 0.913 151 F CB 1.916 40.942 39.000 0.044 0.000 1.170 151 F HN 0.108 nan 8.300 nan 0.000 0.450 152 R N 2.250 122.886 120.500 0.227 0.000 2.621 152 R HA 0.527 5.092 4.340 0.375 0.000 0.292 152 R C -0.813 175.481 176.300 -0.010 0.000 0.969 152 R CA -0.895 55.244 56.100 0.065 0.000 0.887 152 R CB 1.201 31.522 30.300 0.035 0.000 1.180 152 R HN 0.548 nan 8.270 nan 0.000 0.450 153 R N 3.165 123.552 120.500 -0.187 0.000 2.438 153 R HA 0.230 4.795 4.340 0.375 0.000 0.287 153 R C -0.921 174.956 176.300 -0.706 0.000 1.077 153 R CA 0.225 56.108 56.100 -0.362 0.000 1.034 153 R CB 0.197 30.277 30.300 -0.368 0.000 0.993 153 R HN 0.420 nan 8.270 nan 0.000 0.459 154 F N 1.993 121.658 119.950 -0.475 0.000 2.532 154 F HA 0.318 5.070 4.527 0.374 0.000 0.321 154 F C -0.298 175.176 175.800 -0.543 0.000 1.089 154 F CA -0.768 57.014 58.000 -0.363 0.000 0.926 154 F CB 1.442 40.364 39.000 -0.132 0.000 1.168 154 F HN 0.324 nan 8.300 nan 0.000 0.459 155 Y N 3.330 123.727 120.300 0.162 0.000 2.721 155 Y HA 0.324 5.100 4.550 0.377 0.000 0.328 155 Y C -1.905 174.040 175.900 0.075 0.000 1.003 155 Y CA -2.425 55.727 58.100 0.087 0.000 1.275 155 Y CB 0.481 38.967 38.460 0.043 0.000 1.097 155 Y HN 0.375 nan 8.280 nan 0.000 0.514 156 P HA -0.181 nan 4.420 nan 0.000 0.219 156 P C 1.174 178.511 177.300 0.062 0.000 1.146 156 P CA 1.583 64.735 63.100 0.085 0.000 0.808 156 P CB 0.462 32.191 31.700 0.047 0.000 0.779 157 A N -1.475 121.385 122.820 0.067 0.000 2.195 157 A HA 0.464 5.009 4.320 0.375 0.000 0.210 157 A C 1.601 179.186 177.584 0.001 0.000 1.165 157 A CA 0.844 52.892 52.037 0.019 0.000 0.806 157 A CB -1.116 17.892 19.000 0.014 0.000 0.847 157 A HN 0.263 nan 8.150 nan 0.000 0.482 158 G N 1.203 110.029 108.800 0.043 0.000 2.651 158 G HA2 -0.490 3.695 3.960 0.375 0.000 0.315 158 G HA3 -0.490 3.695 3.960 0.375 0.000 0.315 158 G C 0.943 175.770 174.900 -0.121 0.000 1.258 158 G CA 1.164 46.262 45.100 -0.002 0.000 1.002 158 G HN 0.981 nan 8.290 nan 0.000 0.551 159 E N 0.297 120.414 120.200 -0.138 0.000 2.265 159 E HA 0.032 4.606 4.350 0.375 0.000 0.196 159 E C 2.410 178.863 176.600 -0.243 0.000 0.996 159 E CA 1.655 57.931 56.400 -0.206 0.000 0.832 159 E CB -0.239 29.411 29.700 -0.083 0.000 0.756 159 E HN 0.458 nan 8.360 nan 0.000 0.491 160 V N 0.899 120.630 119.914 -0.304 0.000 2.469 160 V HA -0.161 4.184 4.120 0.375 0.000 0.251 160 V C 1.868 177.856 176.094 -0.177 0.000 1.064 160 V CA 1.596 63.631 62.300 -0.442 0.000 1.066 160 V CB 0.199 31.861 31.823 -0.269 0.000 0.667 160 V HN 0.362 nan 8.190 nan 0.000 0.461 161 V N -0.857 118.991 119.914 -0.110 0.000 3.017 161 V HA 0.556 4.901 4.120 0.375 0.000 0.354 161 V C 1.639 177.688 176.094 -0.075 0.000 1.389 161 V CA 0.503 62.783 62.300 -0.034 0.000 1.163 161 V CB 0.399 32.225 31.823 0.006 0.000 1.178 161 V HN 0.352 nan 8.190 nan 0.000 0.547 162 A N 0.164 122.845 122.820 -0.232 0.000 1.873 162 A HA -0.257 4.288 4.320 0.375 0.000 0.218 162 A C 1.715 179.118 177.584 -0.302 0.000 1.193 162 A CA 2.686 54.429 52.037 -0.490 0.000 0.629 162 A CB -0.720 17.599 19.000 -1.136 0.000 0.826 162 A HN 0.780 nan 8.150 nan 0.000 0.447 163 H N -0.456 118.609 119.070 -0.008 0.000 2.389 163 H HA 0.174 4.955 4.556 0.375 0.000 0.299 163 H C 2.396 177.860 175.328 0.226 0.000 1.081 163 H CA 1.363 57.512 56.048 0.168 0.000 1.345 163 H CB -0.258 29.610 29.762 0.176 0.000 1.393 163 H HN 0.530 nan 8.280 nan 0.000 0.520 164 A N 0.533 123.519 122.820 0.276 0.000 1.877 164 A HA -0.124 4.421 4.320 0.375 0.000 0.216 164 A C 2.518 180.289 177.584 0.313 0.000 1.186 164 A CA 1.772 53.996 52.037 0.312 0.000 0.620 164 A CB -0.796 18.298 19.000 0.156 0.000 0.822 164 A HN 0.250 nan 8.150 nan 0.000 0.443 165 V N -0.927 119.075 119.914 0.146 0.000 2.379 165 V HA 0.211 4.556 4.120 0.375 0.000 0.245 165 V C 1.897 178.005 176.094 0.023 0.000 1.044 165 V CA 1.205 63.559 62.300 0.090 0.000 1.036 165 V CB -1.726 30.142 31.823 0.075 0.000 0.664 165 V HN 1.183 nan 8.190 nan 0.000 0.453 166 G N 0.707 109.498 108.800 -0.014 0.000 2.539 166 G HA2 -0.206 3.979 3.960 0.375 0.000 0.256 166 G HA3 -0.206 3.979 3.960 0.375 0.000 0.256 166 G C -0.381 174.436 174.900 -0.138 0.000 1.233 166 G CA 0.283 45.317 45.100 -0.110 0.000 0.936 166 G HN 1.215 nan 8.290 nan 0.000 0.571 167 F N -2.882 117.000 119.950 -0.113 0.000 2.858 167 F HA 0.772 5.523 4.527 0.373 0.000 0.319 167 F C 0.020 175.853 175.800 0.055 0.000 1.166 167 F CA -0.331 57.629 58.000 -0.068 0.000 0.899 167 F CB 0.800 39.703 39.000 -0.162 0.000 1.332 167 F HN 1.224 nan 8.300 nan 0.000 0.461 168 T N -1.396 113.390 114.554 0.388 0.000 2.952 168 T HA 0.623 5.198 4.350 0.375 0.000 0.286 168 T C -0.720 174.142 174.700 0.269 0.000 1.024 168 T CA -0.401 61.831 62.100 0.220 0.000 1.029 168 T CB 1.710 70.676 68.868 0.162 0.000 1.094 168 T HN 0.816 nan 8.240 nan 0.000 0.515 169 D N 0.239 120.728 120.400 0.148 0.000 2.478 169 D HA 0.200 5.065 4.640 0.375 0.000 0.274 169 D C 1.906 178.244 176.300 0.063 0.000 1.234 169 D CA -0.361 53.710 54.000 0.119 0.000 1.069 169 D CB -0.301 40.544 40.800 0.074 0.000 1.113 169 D HN 0.447 nan 8.370 nan 0.000 0.571 170 V N -2.418 117.512 119.914 0.025 0.000 2.469 170 V HA -0.165 4.180 4.120 0.375 0.000 0.251 170 V C 0.889 176.970 176.094 -0.021 0.000 1.064 170 V CA 1.832 64.122 62.300 -0.017 0.000 1.066 170 V CB -0.810 30.985 31.823 -0.047 0.000 0.667 170 V HN 0.405 nan 8.190 nan 0.000 0.461 171 D N -0.225 120.177 120.400 0.003 0.000 2.328 171 D HA 0.095 4.960 4.640 0.375 0.000 0.226 171 D C 0.915 177.234 176.300 0.032 0.000 1.066 171 D CA 1.019 55.028 54.000 0.014 0.000 0.861 171 D CB -0.026 40.787 40.800 0.021 0.000 0.912 171 D HN 0.676 nan 8.370 nan 0.000 0.521 172 D N 0.582 121.004 120.400 0.037 0.000 2.981 172 D HA -0.194 4.671 4.640 0.375 0.000 0.223 172 D C -0.104 176.218 176.300 0.036 0.000 1.151 172 D CA 0.459 54.486 54.000 0.046 0.000 0.827 172 D CB -0.766 40.070 40.800 0.059 0.000 1.101 172 D HN 0.180 nan 8.370 nan 0.000 0.426 173 R N -0.178 120.341 120.500 0.033 0.000 2.407 173 R HA 0.595 5.160 4.340 0.375 0.000 0.303 173 R C 0.683 176.991 176.300 0.014 0.000 0.981 173 R CA 0.010 56.120 56.100 0.017 0.000 0.905 173 R CB 0.915 31.220 30.300 0.007 0.000 1.099 173 R HN 0.139 nan 8.270 nan 0.000 0.459 174 G N 2.809 111.607 108.800 -0.003 0.000 2.225 174 G HA2 -0.085 4.100 3.960 0.375 0.000 0.245 174 G HA3 -0.085 4.100 3.960 0.375 0.000 0.245 174 G C 0.328 175.172 174.900 -0.093 0.000 1.249 174 G CA -0.141 44.937 45.100 -0.038 0.000 0.919 174 G HN 0.729 nan 8.290 nan 0.000 0.486 175 R N 0.771 121.164 120.500 -0.177 0.000 2.257 175 R HA 0.141 4.706 4.340 0.375 0.000 0.195 175 R C -0.023 176.033 176.300 -0.406 0.000 0.921 175 R CA 0.382 56.334 56.100 -0.246 0.000 1.069 175 R CB 0.418 30.607 30.300 -0.186 0.000 1.115 175 R HN 0.542 nan 8.270 nan 0.000 0.571 176 E N -1.050 118.790 120.200 -0.600 0.000 2.408 176 E HA 0.345 4.919 4.350 0.375 0.000 0.275 176 E C -0.185 176.164 176.600 -0.418 0.000 0.935 176 E CA 0.051 56.124 56.400 -0.544 0.000 0.775 176 E CB 1.806 31.025 29.700 -0.801 0.000 1.277 176 E HN 0.286 nan 8.360 nan 0.000 0.455 177 G N 2.088 110.648 108.800 -0.400 0.000 2.594 177 G HA2 -0.321 3.864 3.960 0.375 0.000 0.297 177 G HA3 -0.321 3.864 3.960 0.375 0.000 0.297 177 G C 1.072 175.585 174.900 -0.646 0.000 1.273 177 G CA 0.190 44.942 45.100 -0.580 0.000 0.974 177 G HN 0.479 nan 8.290 nan 0.000 0.552 178 I N 1.595 122.004 120.570 -0.269 0.000 2.194 178 I HA -0.129 4.266 4.170 0.375 0.000 0.246 178 I C 2.773 178.914 176.117 0.039 0.000 1.093 178 I CA 2.325 63.627 61.300 0.004 0.000 1.355 178 I CB -1.262 36.808 38.000 0.116 0.000 1.046 178 I HN 0.578 nan 8.210 nan 0.000 0.413 179 E N 0.242 120.433 120.200 -0.014 0.000 2.097 179 E HA -0.262 4.313 4.350 0.375 0.000 0.196 179 E C 2.146 178.731 176.600 -0.025 0.000 1.000 179 E CA 1.316 57.725 56.400 0.015 0.000 0.804 179 E CB -0.358 29.349 29.700 0.011 0.000 0.740 179 E HN 0.339 nan 8.360 nan 0.000 0.454 180 L N 0.590 121.735 121.223 -0.131 0.000 2.084 180 L HA 0.081 4.646 4.340 0.375 0.000 0.202 180 L C 2.260 179.039 176.870 -0.152 0.000 1.074 180 L CA 2.031 56.781 54.840 -0.151 0.000 0.757 180 L CB -1.058 40.871 42.059 -0.217 0.000 0.918 180 L HN 0.006 nan 8.230 nan 0.000 0.444 181 A N -0.868 121.815 122.820 -0.228 0.000 1.948 181 A HA -0.225 4.320 4.320 0.375 0.000 0.220 181 A C 1.645 178.994 177.584 -0.391 0.000 1.177 181 A CA 2.148 54.006 52.037 -0.299 0.000 0.636 181 A CB -0.998 17.820 19.000 -0.304 0.000 0.815 181 A HN 0.494 nan 8.150 nan 0.000 0.449 182 F N -0.913 118.998 119.950 -0.065 0.000 2.772 182 F HA 0.193 4.944 4.527 0.374 0.000 0.302 182 F C 1.250 177.092 175.800 0.070 0.000 1.136 182 F CA -0.273 57.736 58.000 0.016 0.000 1.322 182 F CB 0.105 39.120 39.000 0.024 0.000 0.967 182 F HN 0.225 nan 8.300 nan 0.000 0.513 183 D N 1.007 121.466 120.400 0.098 0.000 2.116 183 D HA -0.252 4.613 4.640 0.375 0.000 0.193 183 D C 2.198 178.551 176.300 0.088 0.000 0.998 183 D CA 1.729 55.772 54.000 0.071 0.000 0.836 183 D CB 0.165 40.967 40.800 0.004 0.000 0.951 183 D HN 0.439 nan 8.370 nan 0.000 0.449 184 E N -0.743 119.508 120.200 0.086 0.000 2.077 184 E HA -0.183 4.392 4.350 0.375 0.000 0.193 184 E C 1.959 178.651 176.600 0.153 0.000 0.989 184 E CA 0.807 57.261 56.400 0.090 0.000 0.800 184 E CB -0.301 29.440 29.700 0.068 0.000 0.746 184 E HN 0.543 nan 8.360 nan 0.000 0.452 185 W N 0.998 122.331 121.300 0.055 0.000 2.355 185 W HA -0.188 4.697 4.660 0.375 0.000 0.309 185 W C 1.653 178.199 176.519 0.046 0.000 1.206 185 W CA 1.057 58.448 57.345 0.077 0.000 1.284 185 W CB -0.229 29.334 29.460 0.172 0.000 1.145 185 W HN 0.116 nan 8.180 nan 0.000 0.502 186 L N 0.755 122.101 121.223 0.206 0.000 2.109 186 L HA -0.116 4.448 4.340 0.375 0.000 0.207 186 L C 2.873 179.713 176.870 -0.050 0.000 1.086 186 L CA 1.183 56.059 54.840 0.059 0.000 0.760 186 L CB -1.306 40.831 42.059 0.130 0.000 0.910 186 L HN -0.105 nan 8.230 nan 0.000 0.437 187 A N 0.019 122.825 122.820 -0.023 0.000 1.883 187 A HA 0.167 4.712 4.320 0.375 0.000 0.217 187 A C 1.440 178.976 177.584 -0.079 0.000 1.186 187 A CA 1.346 53.354 52.037 -0.047 0.000 0.624 187 A CB -0.974 18.016 19.000 -0.017 0.000 0.822 187 A HN 0.498 nan 8.150 nan 0.000 0.444 188 G N -2.815 105.930 108.800 -0.091 0.000 2.796 188 G HA2 0.017 4.202 3.960 0.375 0.000 0.571 188 G HA3 0.017 4.202 3.960 0.375 0.000 0.571 188 G C -0.465 174.401 174.900 -0.056 0.000 1.370 188 G CA -0.410 44.635 45.100 -0.092 0.000 0.856 188 G HN 1.166 nan 8.290 nan 0.000 0.538 189 V N 2.409 122.295 119.914 -0.047 0.000 2.347 189 V HA 0.493 4.837 4.120 0.375 0.000 0.280 189 V C -1.664 174.421 176.094 -0.016 0.000 1.021 189 V CA -1.173 61.108 62.300 -0.032 0.000 0.847 189 V CB 1.530 33.332 31.823 -0.035 0.000 0.990 189 V HN 0.695 nan 8.190 nan 0.000 0.444 190 P HA 0.223 nan 4.420 nan 0.000 0.269 190 P C 0.405 177.702 177.300 -0.005 0.000 1.209 190 P CA 0.345 63.449 63.100 0.006 0.000 0.776 190 P CB 0.701 32.401 31.700 0.001 0.000 0.876 191 G N 1.642 110.449 108.800 0.011 0.000 2.535 191 G HA2 0.579 4.763 3.960 0.375 0.000 0.303 191 G HA3 0.579 4.763 3.960 0.375 0.000 0.303 191 G C -0.980 173.909 174.900 -0.019 0.000 1.237 191 G CA -0.518 44.582 45.100 0.000 0.000 0.986 191 G HN 0.317 nan 8.290 nan 0.000 0.494 192 K N -0.607 119.780 120.400 -0.023 0.000 2.482 192 K HA 0.439 4.984 4.320 0.375 0.000 0.251 192 K C -0.630 175.995 176.600 0.041 0.000 0.936 192 K CA -0.578 55.690 56.287 -0.031 0.000 0.791 192 K CB 2.329 34.738 32.500 -0.152 0.000 1.213 192 K HN 0.692 nan 8.250 nan 0.000 0.428 193 R N 1.392 121.946 120.500 0.090 0.000 2.513 193 R HA 0.370 4.935 4.340 0.375 0.000 0.301 193 R C -0.854 175.531 176.300 0.143 0.000 0.968 193 R CA -0.953 55.209 56.100 0.103 0.000 0.872 193 R CB 1.630 31.962 30.300 0.053 0.000 1.177 193 R HN 0.469 nan 8.270 nan 0.000 0.444 194 Q N 2.655 122.514 119.800 0.098 0.000 2.296 194 Q HA 0.177 4.741 4.340 0.375 0.000 0.263 194 Q C -0.956 174.974 176.000 -0.117 0.000 1.026 194 Q CA -0.393 55.334 55.803 -0.126 0.000 0.912 194 Q CB 1.505 30.191 28.738 -0.086 0.000 1.198 194 Q HN 0.551 nan 8.270 nan 0.000 0.407 195 V N 7.075 126.893 119.914 -0.161 0.000 2.350 195 V HA 0.444 4.789 4.120 0.375 0.000 0.276 195 V C -0.994 175.044 176.094 -0.094 0.000 1.028 195 V CA -0.493 61.754 62.300 -0.088 0.000 0.860 195 V CB 0.873 32.672 31.823 -0.041 0.000 0.990 195 V HN 0.708 nan 8.190 nan 0.000 0.453 196 L N 8.359 129.546 121.223 -0.059 0.000 2.333 196 L HA 0.669 5.234 4.340 0.375 0.000 0.280 196 L C -0.081 176.779 176.870 -0.018 0.000 1.004 196 L CA -0.613 54.199 54.840 -0.046 0.000 0.820 196 L CB 1.663 43.695 42.059 -0.044 0.000 1.247 196 L HN 0.606 nan 8.230 nan 0.000 0.416 197 K N 0.475 120.871 120.400 -0.007 0.000 2.395 197 K HA 0.523 5.068 4.320 0.375 0.000 0.245 197 K C -1.177 175.430 176.600 0.011 0.000 1.017 197 K CA -1.071 55.223 56.287 0.013 0.000 0.852 197 K CB 1.638 34.159 32.500 0.035 0.000 1.311 197 K HN 0.507 nan 8.250 nan 0.000 0.452 198 D N 0.314 120.726 120.400 0.019 0.000 2.349 198 D HA -0.086 4.779 4.640 0.375 0.000 0.239 198 D C 0.338 176.648 176.300 0.017 0.000 1.315 198 D CA -0.176 53.834 54.000 0.017 0.000 0.937 198 D CB 0.416 41.228 40.800 0.021 0.000 1.133 198 D HN 0.451 nan 8.370 nan 0.000 0.489 199 R N -0.443 120.065 120.500 0.014 0.000 2.389 199 R HA -0.012 4.553 4.340 0.375 0.000 0.210 199 R C 1.145 177.457 176.300 0.020 0.000 1.157 199 R CA 0.358 56.466 56.100 0.014 0.000 1.169 199 R CB -0.044 30.262 30.300 0.011 0.000 1.004 199 R HN 0.411 nan 8.270 nan 0.000 0.482 200 R N -2.594 117.922 120.500 0.027 0.000 3.444 200 R HA 0.109 4.674 4.340 0.375 0.000 0.100 200 R C 0.135 176.464 176.300 0.049 0.000 1.023 200 R CA 0.542 56.663 56.100 0.035 0.000 0.802 200 R CB 0.237 30.558 30.300 0.034 0.000 0.789 200 R HN 0.128 nan 8.270 nan 0.000 0.369 201 G N 1.634 110.468 108.800 0.057 0.000 5.021 201 G HA2 0.182 4.367 3.960 0.375 0.000 0.254 201 G HA3 0.182 4.367 3.960 0.375 0.000 0.254 201 G C -0.832 174.119 174.900 0.084 0.000 0.932 201 G CA -0.328 44.819 45.100 0.079 0.000 0.743 201 G HN 0.038 nan 8.290 nan 0.000 0.441 202 R N 1.521 122.060 120.500 0.065 0.000 2.246 202 R HA 0.368 4.933 4.340 0.375 0.000 0.332 202 R C -0.470 175.861 176.300 0.052 0.000 0.974 202 R CA -0.331 55.806 56.100 0.063 0.000 0.837 202 R CB 1.351 31.678 30.300 0.045 0.000 1.145 202 R HN -0.038 nan 8.270 nan 0.000 0.467 203 V N 7.829 127.776 119.914 0.055 0.000 2.416 203 V HA -0.066 4.279 4.120 0.375 0.000 0.260 203 V C 1.948 178.049 176.094 0.011 0.000 1.018 203 V CA 0.520 62.832 62.300 0.019 0.000 1.120 203 V CB -0.165 31.636 31.823 -0.038 0.000 1.081 203 V HN 0.827 nan 8.190 nan 0.000 0.474 204 I N 3.326 123.901 120.570 0.008 0.000 2.286 204 I HA -0.006 4.389 4.170 0.375 0.000 0.245 204 I C 1.176 177.292 176.117 -0.002 0.000 1.104 204 I CA 1.281 62.584 61.300 0.005 0.000 1.397 204 I CB 0.350 38.353 38.000 0.005 0.000 1.072 204 I HN 0.515 nan 8.210 nan 0.000 0.417 205 K N -0.401 119.994 120.400 -0.009 0.000 2.543 205 K HA 0.153 4.698 4.320 0.375 0.000 0.255 205 K C -0.821 175.767 176.600 -0.020 0.000 0.934 205 K CA -0.426 55.854 56.287 -0.012 0.000 0.810 205 K CB 1.710 34.203 32.500 -0.013 0.000 1.315 205 K HN -0.238 nan 8.250 nan 0.000 0.433 206 D N 3.218 123.609 120.400 -0.015 0.000 2.559 206 D HA 0.002 4.867 4.640 0.375 0.000 0.234 206 D C 1.227 177.525 176.300 -0.003 0.000 1.226 206 D CA 0.067 54.060 54.000 -0.012 0.000 0.830 206 D CB 0.772 41.568 40.800 -0.007 0.000 1.028 206 D HN 0.364 nan 8.370 nan 0.000 0.492 207 V N 1.037 120.947 119.914 -0.006 0.000 2.406 207 V HA -0.372 3.973 4.120 0.375 0.000 0.243 207 V C 0.559 176.657 176.094 0.007 0.000 1.103 207 V CA 2.937 65.236 62.300 -0.001 0.000 1.094 207 V CB -0.126 31.694 31.823 -0.006 0.000 0.922 207 V HN 0.701 nan 8.190 nan 0.000 0.467 208 Q N -3.661 116.147 119.800 0.013 0.000 2.869 208 Q HA 0.585 5.149 4.340 0.375 0.000 0.322 208 Q C -1.362 174.656 176.000 0.031 0.000 0.832 208 Q CA -0.707 55.108 55.803 0.021 0.000 0.791 208 Q CB 2.151 30.901 28.738 0.020 0.000 1.412 208 Q HN 0.018 nan 8.270 nan 0.000 0.483 209 V N 1.890 121.823 119.914 0.033 0.000 2.364 209 V HA 0.149 4.494 4.120 0.375 0.000 0.272 209 V C 0.647 176.763 176.094 0.037 0.000 1.036 209 V CA 0.187 62.510 62.300 0.038 0.000 0.880 209 V CB 1.048 32.890 31.823 0.031 0.000 0.991 209 V HN 0.974 nan 8.190 nan 0.000 0.460 210 T N 3.790 118.376 114.554 0.053 0.000 2.788 210 T HA -0.089 4.486 4.350 0.375 0.000 0.268 210 T C 0.669 175.370 174.700 0.002 0.000 1.044 210 T CA 1.346 63.471 62.100 0.041 0.000 1.139 210 T CB 0.005 68.907 68.868 0.056 0.000 0.867 210 T HN 0.540 nan 8.240 nan 0.000 0.454 211 K N 0.640 121.037 120.400 -0.006 0.000 2.557 211 K HA 0.242 4.787 4.320 0.375 0.000 0.257 211 K C -1.340 175.259 176.600 -0.003 0.000 0.933 211 K CA -0.659 55.620 56.287 -0.014 0.000 0.820 211 K CB 1.350 33.828 32.500 -0.037 0.000 1.330 211 K HN -0.029 nan 8.250 nan 0.000 0.432 212 N N 1.119 119.820 118.700 0.002 0.000 2.424 212 N HA 0.245 5.209 4.740 0.375 0.000 0.257 212 N C -0.626 174.890 175.510 0.011 0.000 1.250 212 N CA -0.219 52.838 53.050 0.012 0.000 0.946 212 N CB 1.169 39.663 38.487 0.011 0.000 1.175 212 N HN 0.564 nan 8.380 nan 0.000 0.477 213 A N 0.807 123.643 122.820 0.026 0.000 2.309 213 A HA 0.281 4.826 4.320 0.375 0.000 0.298 213 A C -0.070 177.521 177.584 0.012 0.000 1.165 213 A CA -0.444 51.611 52.037 0.029 0.000 0.821 213 A CB 0.403 19.445 19.000 0.071 0.000 1.102 213 A HN 0.540 nan 8.150 nan 0.000 0.500 214 K N 3.501 123.896 120.400 -0.008 0.000 2.263 214 K HA 0.395 4.940 4.320 0.375 0.000 0.272 214 K C -2.638 173.936 176.600 -0.043 0.000 1.033 214 K CA -1.749 54.520 56.287 -0.030 0.000 0.884 214 K CB 1.569 34.043 32.500 -0.043 0.000 1.107 214 K HN 0.520 nan 8.250 nan 0.000 0.460 215 P HA 0.020 nan 4.420 nan 0.000 0.274 215 P C 0.133 177.373 177.300 -0.101 0.000 1.237 215 P CA -0.294 62.774 63.100 -0.053 0.000 0.793 215 P CB 0.746 32.435 31.700 -0.018 0.000 0.977 216 G N 1.771 110.496 108.800 -0.125 0.000 2.684 216 G HA2 0.209 4.394 3.960 0.375 0.000 0.255 216 G HA3 0.209 4.394 3.960 0.375 0.000 0.255 216 G C -0.531 174.230 174.900 -0.232 0.000 1.219 216 G CA -0.527 44.461 45.100 -0.188 0.000 0.901 216 G HN 0.414 nan 8.290 nan 0.000 0.548 217 K N -0.067 120.092 120.400 -0.402 0.000 2.164 217 K HA 0.380 4.925 4.320 0.375 0.000 0.258 217 K C 0.039 176.540 176.600 -0.166 0.000 0.951 217 K CA -0.378 55.612 56.287 -0.495 0.000 0.844 217 K CB 1.581 33.289 32.500 -1.320 0.000 1.099 217 K HN 0.399 nan 8.250 nan 0.000 0.435 218 T N 2.289 116.851 114.554 0.012 0.000 2.932 218 T HA 0.142 4.717 4.350 0.375 0.000 0.312 218 T C -0.535 174.352 174.700 0.312 0.000 1.071 218 T CA -0.040 62.136 62.100 0.126 0.000 1.128 218 T CB 0.220 69.143 68.868 0.091 0.000 0.984 218 T HN 0.248 nan 8.240 nan 0.000 0.549 219 L N 2.479 123.823 121.223 0.202 0.000 2.438 219 L HA 0.700 5.265 4.340 0.375 0.000 0.270 219 L C -0.784 176.084 176.870 -0.003 0.000 0.972 219 L CA -0.591 54.316 54.840 0.112 0.000 0.831 219 L CB 1.424 43.506 42.059 0.038 0.000 1.273 219 L HN 0.719 nan 8.230 nan 0.000 0.405 220 A N 6.040 128.834 122.820 -0.044 0.000 2.260 220 A HA 0.662 5.207 4.320 0.375 0.000 0.314 220 A C -0.420 177.105 177.584 -0.098 0.000 1.257 220 A CA -0.583 51.427 52.037 -0.045 0.000 0.871 220 A CB 0.202 19.189 19.000 -0.021 0.000 1.166 220 A HN 0.763 nan 8.150 nan 0.000 0.522 221 L N 2.015 123.192 121.223 -0.077 0.000 2.476 221 L HA 0.145 4.710 4.340 0.375 0.000 0.255 221 L C 1.883 178.721 176.870 -0.053 0.000 1.218 221 L CA 0.166 54.956 54.840 -0.083 0.000 0.819 221 L CB 0.969 43.007 42.059 -0.034 0.000 1.119 221 L HN 0.969 nan 8.230 nan 0.000 0.485 222 S N 0.142 115.815 115.700 -0.044 0.000 2.436 222 S HA 0.028 4.723 4.470 0.375 0.000 0.228 222 S C 0.907 175.503 174.600 -0.007 0.000 1.014 222 S CA -0.048 58.138 58.200 -0.024 0.000 0.950 222 S CB -0.146 63.042 63.200 -0.020 0.000 0.784 222 S HN 0.344 nan 8.310 nan 0.000 0.504 223 I N 3.622 124.192 120.570 0.001 0.000 2.845 223 I HA 0.075 4.470 4.170 0.375 0.000 0.296 223 I C 0.226 176.352 176.117 0.015 0.000 1.216 223 I CA 0.489 61.797 61.300 0.013 0.000 1.438 223 I CB -0.186 37.829 38.000 0.025 0.000 1.342 223 I HN 0.298 nan 8.210 nan 0.000 0.577 224 D N 6.433 126.845 120.400 0.020 0.000 2.427 224 D HA 0.083 4.947 4.640 0.375 0.000 0.226 224 D C 0.869 177.190 176.300 0.036 0.000 1.076 224 D CA -0.587 53.427 54.000 0.023 0.000 0.849 224 D CB 1.152 41.964 40.800 0.020 0.000 1.052 224 D HN 0.396 nan 8.370 nan 0.000 0.515 225 L N 5.394 126.638 121.223 0.036 0.000 2.129 225 L HA -0.180 4.385 4.340 0.375 0.000 0.212 225 L C 2.110 179.028 176.870 0.080 0.000 1.087 225 L CA 1.763 56.633 54.840 0.049 0.000 0.757 225 L CB -0.129 41.948 42.059 0.030 0.000 0.896 225 L HN 0.359 nan 8.230 nan 0.000 0.434 226 R N -1.304 119.235 120.500 0.066 0.000 2.073 226 R HA -0.149 4.416 4.340 0.375 0.000 0.234 226 R C 2.126 178.489 176.300 0.104 0.000 1.134 226 R CA 1.573 57.726 56.100 0.088 0.000 0.952 226 R CB -0.605 29.728 30.300 0.054 0.000 0.850 226 R HN 0.275 nan 8.270 nan 0.000 0.433 227 L N 0.621 121.882 121.223 0.064 0.000 2.109 227 L HA -0.126 4.439 4.340 0.375 0.000 0.207 227 L C 2.585 179.487 176.870 0.054 0.000 1.086 227 L CA 1.484 56.350 54.840 0.042 0.000 0.760 227 L CB -0.510 41.561 42.059 0.020 0.000 0.910 227 L HN 0.097 nan 8.230 nan 0.000 0.437 228 Q N -1.151 118.692 119.800 0.072 0.000 2.050 228 Q HA -0.285 4.280 4.340 0.375 0.000 0.202 228 Q C 2.269 178.339 176.000 0.117 0.000 0.980 228 Q CA 1.907 57.758 55.803 0.080 0.000 0.840 228 Q CB -0.553 28.228 28.738 0.071 0.000 0.898 228 Q HN 0.502 nan 8.270 nan 0.000 0.424 229 Y N 0.104 120.422 120.300 0.031 0.000 2.181 229 Y HA -0.220 4.558 4.550 0.380 0.000 0.288 229 Y C 1.889 177.844 175.900 0.091 0.000 1.146 229 Y CA 1.699 59.831 58.100 0.053 0.000 1.164 229 Y CB -0.525 37.950 38.460 0.024 0.000 0.982 229 Y HN 0.325 nan 8.280 nan 0.000 0.515 230 L N 0.669 121.884 121.223 -0.013 0.000 2.017 230 L HA -0.101 4.464 4.340 0.375 0.000 0.208 230 L C 2.412 179.218 176.870 -0.106 0.000 1.073 230 L CA 2.339 57.126 54.840 -0.089 0.000 0.745 230 L CB -1.340 40.714 42.059 -0.009 0.000 0.894 230 L HN 0.209 nan 8.230 nan 0.000 0.432 231 A N -1.199 121.596 122.820 -0.042 0.000 1.902 231 A HA -0.305 4.239 4.320 0.375 0.000 0.217 231 A C 2.275 179.841 177.584 -0.029 0.000 1.181 231 A CA 1.837 53.857 52.037 -0.028 0.000 0.623 231 A CB -1.166 17.840 19.000 0.009 0.000 0.818 231 A HN 0.787 nan 8.150 nan 0.000 0.443 232 H N -0.474 118.527 119.070 -0.115 0.000 2.290 232 H HA -0.122 4.663 4.556 0.383 0.000 0.298 232 H C 2.271 177.499 175.328 -0.165 0.000 1.087 232 H CA 2.223 58.204 56.048 -0.111 0.000 1.291 232 H CB -0.194 29.514 29.762 -0.090 0.000 1.369 232 H HN 0.406 nan 8.280 nan 0.000 0.492 233 R N 0.046 120.362 120.500 -0.307 0.000 2.083 233 R HA -0.134 4.431 4.340 0.375 0.000 0.237 233 R C 2.082 178.243 176.300 -0.232 0.000 1.137 233 R CA 1.813 57.709 56.100 -0.341 0.000 0.951 233 R CB 0.026 30.065 30.300 -0.435 0.000 0.851 233 R HN 0.446 nan 8.270 nan 0.000 0.434 234 E N 0.572 120.665 120.200 -0.178 0.000 2.106 234 E HA -0.180 4.395 4.350 0.375 0.000 0.192 234 E C 1.955 178.486 176.600 -0.115 0.000 0.984 234 E CA 0.664 56.988 56.400 -0.126 0.000 0.806 234 E CB -0.249 29.390 29.700 -0.102 0.000 0.750 234 E HN 0.231 nan 8.360 nan 0.000 0.458 235 L N 1.370 122.522 121.223 -0.118 0.000 2.056 235 L HA -0.117 4.448 4.340 0.375 0.000 0.207 235 L C 2.297 179.098 176.870 -0.116 0.000 1.078 235 L CA 1.626 56.409 54.840 -0.096 0.000 0.749 235 L CB -0.221 41.795 42.059 -0.070 0.000 0.901 235 L HN -0.073 nan 8.230 nan 0.000 0.433 236 R N -0.439 119.952 120.500 -0.183 0.000 2.081 236 R HA -0.155 4.410 4.340 0.375 0.000 0.235 236 R C 2.098 178.331 176.300 -0.111 0.000 1.131 236 R CA 1.888 57.887 56.100 -0.169 0.000 0.960 236 R CB -0.622 29.522 30.300 -0.261 0.000 0.856 236 R HN 0.594 nan 8.270 nan 0.000 0.436 237 N N 0.280 118.912 118.700 -0.113 0.000 2.084 237 N HA -0.168 4.796 4.740 0.375 0.000 0.190 237 N C 1.833 177.301 175.510 -0.070 0.000 1.030 237 N CA 1.038 54.039 53.050 -0.082 0.000 0.849 237 N CB -0.122 38.316 38.487 -0.082 0.000 1.012 237 N HN 0.210 nan 8.380 nan 0.000 0.423 238 A N 0.832 123.606 122.820 -0.077 0.000 1.930 238 A HA -0.080 4.465 4.320 0.375 0.000 0.217 238 A C 2.066 179.610 177.584 -0.067 0.000 1.175 238 A CA 1.006 52.997 52.037 -0.078 0.000 0.627 238 A CB -0.495 18.456 19.000 -0.082 0.000 0.815 238 A HN 0.112 nan 8.150 nan 0.000 0.443 239 L N -0.489 120.706 121.223 -0.048 0.000 2.046 239 L HA -0.106 4.459 4.340 0.375 0.000 0.208 239 L C 2.475 179.342 176.870 -0.005 0.000 1.077 239 L CA 1.420 56.251 54.840 -0.015 0.000 0.747 239 L CB -0.596 41.455 42.059 -0.013 0.000 0.896 239 L HN 0.373 nan 8.230 nan 0.000 0.432 240 L N -1.238 119.972 121.223 -0.021 0.000 2.056 240 L HA -0.199 4.366 4.340 0.375 0.000 0.207 240 L C 2.556 179.418 176.870 -0.012 0.000 1.078 240 L CA 1.026 55.858 54.840 -0.013 0.000 0.749 240 L CB -0.419 41.628 42.059 -0.021 0.000 0.901 240 L HN 0.240 nan 8.230 nan 0.000 0.433 241 E N 0.620 120.802 120.200 -0.030 0.000 2.077 241 E HA -0.196 4.379 4.350 0.375 0.000 0.193 241 E C 1.683 178.262 176.600 -0.035 0.000 0.989 241 E CA 1.442 57.820 56.400 -0.036 0.000 0.800 241 E CB -0.032 29.634 29.700 -0.056 0.000 0.746 241 E HN 0.385 nan 8.360 nan 0.000 0.452 242 N N -0.959 117.713 118.700 -0.047 0.000 2.280 242 N HA 0.074 5.039 4.740 0.375 0.000 0.192 242 N C 0.545 176.114 175.510 0.099 0.000 1.109 242 N CA 0.758 53.777 53.050 -0.051 0.000 0.855 242 N CB 0.988 39.315 38.487 -0.266 0.000 0.974 242 N HN 0.297 nan 8.380 nan 0.000 0.482 243 G N 0.833 109.681 108.800 0.081 0.000 2.147 243 G HA2 -0.256 3.928 3.960 0.375 0.000 0.244 243 G HA3 -0.256 3.928 3.960 0.375 0.000 0.244 243 G C 0.184 175.160 174.900 0.126 0.000 1.005 243 G CA 0.348 45.505 45.100 0.096 0.000 0.713 243 G HN 0.578 nan 8.290 nan 0.000 0.515 244 A N -0.347 122.564 122.820 0.151 0.000 2.279 244 A HA 0.811 5.356 4.320 0.375 0.000 0.303 244 A C 1.240 178.866 177.584 0.070 0.000 1.108 244 A CA 0.470 52.596 52.037 0.149 0.000 0.830 244 A CB 0.676 19.808 19.000 0.219 0.000 1.106 244 A HN 0.681 nan 8.150 nan 0.000 0.493 245 K N -0.006 120.424 120.400 0.051 0.000 2.436 245 K HA 0.483 5.028 4.320 0.375 0.000 0.198 245 K C 0.395 177.015 176.600 0.033 0.000 1.174 245 K CA 0.872 57.180 56.287 0.035 0.000 0.951 245 K CB 0.537 33.053 32.500 0.026 0.000 1.040 245 K HN 0.708 nan 8.250 nan 0.000 0.536 246 A N 0.827 123.667 122.820 0.033 0.000 2.454 246 A HA 0.803 5.348 4.320 0.375 0.000 0.302 246 A C -0.498 177.100 177.584 0.023 0.000 1.079 246 A CA -0.193 51.860 52.037 0.027 0.000 0.731 246 A CB 2.024 21.038 19.000 0.023 0.000 1.299 246 A HN 0.368 nan 8.150 nan 0.000 0.413 247 G N -0.732 108.076 108.800 0.014 0.000 2.430 247 G HA2 0.696 4.881 3.960 0.375 0.000 0.300 247 G HA3 0.696 4.881 3.960 0.375 0.000 0.300 247 G C -0.819 174.083 174.900 0.002 0.000 1.330 247 G CA 0.353 45.456 45.100 0.006 0.000 0.813 247 G HN 2.073 nan 8.290 nan 0.000 0.487 248 S N -1.494 114.209 115.700 0.006 0.000 2.579 248 S HA 0.830 5.525 4.470 0.375 0.000 0.272 248 S C -1.494 173.119 174.600 0.023 0.000 1.141 248 S CA -0.742 57.465 58.200 0.012 0.000 0.843 248 S CB 2.030 65.241 63.200 0.019 0.000 1.122 248 S HN 1.475 nan 8.310 nan 0.000 0.468 249 L N 2.156 123.395 121.223 0.026 0.000 2.476 249 L HA 0.773 5.338 4.340 0.375 0.000 0.269 249 L C -1.783 175.109 176.870 0.037 0.000 0.965 249 L CA -0.594 54.268 54.840 0.036 0.000 0.845 249 L CB 1.803 43.877 42.059 0.025 0.000 1.259 249 L HN 0.746 nan 8.230 nan 0.000 0.403 250 V N 5.833 125.776 119.914 0.049 0.000 2.495 250 V HA 0.545 4.890 4.120 0.375 0.000 0.298 250 V C -0.176 175.952 176.094 0.057 0.000 1.031 250 V CA -0.393 61.933 62.300 0.043 0.000 0.871 250 V CB 1.969 33.818 31.823 0.043 0.000 0.988 250 V HN 0.541 nan 8.190 nan 0.000 0.432 251 I N 5.071 125.667 120.570 0.044 0.000 2.465 251 I HA 0.580 4.975 4.170 0.375 0.000 0.291 251 I C -0.449 175.696 176.117 0.047 0.000 1.014 251 I CA -0.362 60.966 61.300 0.047 0.000 1.093 251 I CB 1.988 40.001 38.000 0.022 0.000 1.267 251 I HN 0.428 nan 8.210 nan 0.000 0.431 252 M N 4.430 124.071 119.600 0.068 0.000 2.518 252 M HA 0.309 5.014 4.480 0.375 0.000 0.300 252 M C -1.206 175.134 176.300 0.066 0.000 1.175 252 M CA -0.714 54.626 55.300 0.066 0.000 0.890 252 M CB 2.575 35.231 32.600 0.094 0.000 1.710 252 M HN 0.434 nan 8.290 nan 0.000 0.453 253 D N 2.279 122.709 120.400 0.049 0.000 2.339 253 D HA 0.167 5.032 4.640 0.375 0.000 0.241 253 D C 1.045 177.376 176.300 0.051 0.000 1.183 253 D CA -0.149 53.876 54.000 0.043 0.000 0.859 253 D CB 1.516 42.333 40.800 0.028 0.000 1.067 253 D HN 0.543 nan 8.370 nan 0.000 0.484 254 V N 2.911 122.856 119.914 0.051 0.000 2.594 254 V HA -0.158 4.187 4.120 0.375 0.000 0.253 254 V C 1.782 177.890 176.094 0.024 0.000 1.069 254 V CA 1.192 63.515 62.300 0.040 0.000 1.082 254 V CB -0.467 31.361 31.823 0.010 0.000 0.680 254 V HN 0.371 nan 8.190 nan 0.000 0.469 255 K N 1.020 121.433 120.400 0.021 0.000 2.243 255 K HA 0.030 4.575 4.320 0.375 0.000 0.201 255 K C 2.093 178.705 176.600 0.020 0.000 1.051 255 K CA 1.488 57.784 56.287 0.015 0.000 0.970 255 K CB -0.078 32.431 32.500 0.014 0.000 0.755 255 K HN 0.753 nan 8.250 nan 0.000 0.465 256 T N -4.106 110.463 114.554 0.025 0.000 2.985 256 T HA 0.219 4.794 4.350 0.375 0.000 0.254 256 T C 1.387 176.102 174.700 0.025 0.000 1.021 256 T CA 0.440 62.552 62.100 0.021 0.000 0.957 256 T CB 0.847 69.723 68.868 0.013 0.000 1.047 256 T HN 0.256 nan 8.240 nan 0.000 0.511 257 G N 1.418 110.242 108.800 0.040 0.000 2.179 257 G HA2 -0.250 3.935 3.960 0.375 0.000 0.260 257 G HA3 -0.250 3.935 3.960 0.375 0.000 0.260 257 G C -0.192 174.712 174.900 0.007 0.000 0.977 257 G CA 0.177 45.301 45.100 0.040 0.000 0.641 257 G HN 0.675 nan 8.290 nan 0.000 0.533 258 E N -0.109 120.098 120.200 0.010 0.000 2.384 258 E HA 0.379 4.954 4.350 0.375 0.000 0.266 258 E C 0.580 177.182 176.600 0.003 0.000 1.012 258 E CA -0.206 56.194 56.400 -0.000 0.000 0.901 258 E CB 0.698 30.399 29.700 0.001 0.000 0.967 258 E HN 0.398 nan 8.360 nan 0.000 0.435 259 I N 5.307 125.871 120.570 -0.010 0.000 2.278 259 I HA -0.021 4.374 4.170 0.375 0.000 0.296 259 I C 1.030 177.147 176.117 -0.000 0.000 1.121 259 I CA 0.011 61.305 61.300 -0.010 0.000 1.267 259 I CB 0.297 38.275 38.000 -0.036 0.000 1.447 259 I HN 0.521 nan 8.210 nan 0.000 0.509 260 L N 5.717 126.946 121.223 0.010 0.000 2.240 260 L HA 0.203 4.768 4.340 0.375 0.000 0.211 260 L C 0.991 177.871 176.870 0.017 0.000 1.106 260 L CA 0.408 55.256 54.840 0.013 0.000 0.793 260 L CB -0.201 41.867 42.059 0.014 0.000 0.927 260 L HN 0.699 nan 8.230 nan 0.000 0.446 261 A N 0.066 122.896 122.820 0.017 0.000 2.566 261 A HA 0.676 5.221 4.320 0.375 0.000 0.297 261 A C -1.044 176.550 177.584 0.017 0.000 1.059 261 A CA -0.360 51.690 52.037 0.023 0.000 0.691 261 A CB 1.777 20.794 19.000 0.027 0.000 1.282 261 A HN 0.028 nan 8.150 nan 0.000 0.401 262 M N 2.652 122.264 119.600 0.021 0.000 2.210 262 M HA 0.400 5.105 4.480 0.375 0.000 0.235 262 M C -1.252 175.071 176.300 0.039 0.000 0.974 262 M CA 0.142 55.447 55.300 0.008 0.000 1.043 262 M CB 1.423 34.000 32.600 -0.039 0.000 2.331 262 M HN 0.836 nan 8.290 nan 0.000 0.452 263 T N 3.256 117.839 114.554 0.048 0.000 2.863 263 T HA 0.666 5.241 4.350 0.375 0.000 0.285 263 T C -1.114 173.617 174.700 0.052 0.000 1.009 263 T CA -0.368 61.786 62.100 0.090 0.000 0.989 263 T CB 1.195 70.138 68.868 0.125 0.000 1.004 263 T HN 0.847 nan 8.240 nan 0.000 0.455 264 N N 2.821 121.559 118.700 0.063 0.000 2.238 264 N HA 0.497 5.462 4.740 0.375 0.000 0.302 264 N C -1.348 174.204 175.510 0.070 0.000 1.072 264 N CA -0.946 52.085 53.050 -0.032 0.000 0.792 264 N CB 1.718 39.997 38.487 -0.347 0.000 1.425 264 N HN 0.369 nan 8.380 nan 0.000 0.478 265 Q N 1.395 121.220 119.800 0.041 0.000 2.340 265 Q HA 0.484 5.049 4.340 0.375 0.000 0.268 265 Q C -2.600 173.440 176.000 0.066 0.000 1.031 265 Q CA -1.927 53.916 55.803 0.067 0.000 0.804 265 Q CB 2.280 31.030 28.738 0.019 0.000 1.286 265 Q HN 0.394 nan 8.270 nan 0.000 0.448 266 P HA 0.205 nan 4.420 nan 0.000 0.274 266 P C -0.363 177.099 177.300 0.269 0.000 1.237 266 P CA -0.172 63.016 63.100 0.147 0.000 0.793 266 P CB 0.871 32.648 31.700 0.128 0.000 0.977 267 T N 0.112 114.827 114.554 0.269 0.000 2.910 267 T HA 0.731 5.306 4.350 0.375 0.000 0.287 267 T C -1.468 173.363 174.700 0.218 0.000 1.050 267 T CA -0.545 61.732 62.100 0.294 0.000 1.011 267 T CB 0.418 69.429 68.868 0.239 0.000 1.195 267 T HN 0.393 nan 8.240 nan 0.000 0.540 268 Y N 0.325 120.622 120.300 -0.005 0.000 2.588 268 Y HA 0.686 5.459 4.550 0.371 0.000 0.343 268 Y C -0.674 175.190 175.900 -0.060 0.000 1.065 268 Y CA -1.569 56.512 58.100 -0.032 0.000 1.038 268 Y CB 0.791 39.215 38.460 -0.060 0.000 1.297 268 Y HN 0.475 nan 8.280 nan 0.000 0.467 269 N N 4.001 122.722 118.700 0.036 0.000 2.415 269 N HA 0.286 5.251 4.740 0.375 0.000 0.246 269 N C -1.896 173.631 175.510 0.029 0.000 1.078 269 N CA -2.760 50.278 53.050 -0.020 0.000 0.942 269 N CB 0.972 39.479 38.487 0.034 0.000 1.140 269 N HN 0.537 nan 8.380 nan 0.000 0.501 270 P HA -0.079 nan 4.420 nan 0.000 0.225 270 P C 0.200 177.482 177.300 -0.030 0.000 1.148 270 P CA 0.914 63.956 63.100 -0.098 0.000 0.779 270 P CB 0.449 31.922 31.700 -0.377 0.000 0.780 271 N N -0.354 118.395 118.700 0.081 0.000 2.446 271 N HA -0.046 4.919 4.740 0.375 0.000 0.179 271 N C 0.394 175.921 175.510 0.028 0.000 1.054 271 N CA 0.633 53.742 53.050 0.099 0.000 0.905 271 N CB -0.170 38.422 38.487 0.174 0.000 0.973 271 N HN 0.141 nan 8.380 nan 0.000 0.448 272 N N 0.578 119.283 118.700 0.010 0.000 2.707 272 N HA 0.172 5.136 4.740 0.375 0.000 0.249 272 N C -0.522 174.969 175.510 -0.032 0.000 1.299 272 N CA -0.195 52.853 53.050 -0.003 0.000 0.769 272 N CB 0.396 38.900 38.487 0.028 0.000 1.236 272 N HN -0.098 nan 8.380 nan 0.000 0.524 273 R N 0.995 121.435 120.500 -0.100 0.000 2.480 273 R HA 0.180 4.745 4.340 0.375 0.000 0.277 273 R C -0.029 176.196 176.300 -0.124 0.000 1.008 273 R CA -0.246 55.756 56.100 -0.164 0.000 1.090 273 R CB 0.184 30.273 30.300 -0.352 0.000 1.234 273 R HN 0.351 nan 8.270 nan 0.000 0.549 274 R N 1.346 121.803 120.500 -0.071 0.000 2.316 274 R HA 0.118 4.682 4.340 0.375 0.000 0.314 274 R C -0.533 175.742 176.300 -0.041 0.000 1.069 274 R CA -0.740 55.330 56.100 -0.050 0.000 0.959 274 R CB 0.086 30.368 30.300 -0.029 0.000 0.987 274 R HN -0.101 nan 8.270 nan 0.000 0.446 275 N N 2.323 120.997 118.700 -0.043 0.000 2.780 275 N HA -0.207 4.758 4.740 0.375 0.000 0.296 275 N C -0.579 174.914 175.510 -0.028 0.000 1.074 275 N CA 0.906 53.935 53.050 -0.034 0.000 0.806 275 N CB -0.565 37.910 38.487 -0.020 0.000 0.966 275 N HN 0.538 nan 8.380 nan 0.000 0.585 276 L N 0.342 121.539 121.223 -0.044 0.000 2.569 276 L HA 0.324 4.889 4.340 0.375 0.000 0.247 276 L C 1.146 178.006 176.870 -0.017 0.000 1.135 276 L CA -0.846 53.978 54.840 -0.027 0.000 0.812 276 L CB 0.322 42.349 42.059 -0.052 0.000 1.431 276 L HN 0.223 nan 8.230 nan 0.000 0.499 277 Q N 1.369 121.173 119.800 0.007 0.000 2.313 277 Q HA 0.108 4.673 4.340 0.375 0.000 0.266 277 Q C -1.685 174.319 176.000 0.007 0.000 0.989 277 Q CA -1.179 54.633 55.803 0.016 0.000 0.890 277 Q CB 1.050 29.811 28.738 0.038 0.000 1.200 277 Q HN 0.168 nan 8.270 nan 0.000 0.396 278 P HA -0.186 nan 4.420 nan 0.000 0.217 278 P C 0.329 177.646 177.300 0.028 0.000 1.150 278 P CA 1.420 64.521 63.100 0.002 0.000 0.832 278 P CB 0.166 31.868 31.700 0.004 0.000 0.787 279 A N 0.689 123.535 122.820 0.044 0.000 1.972 279 A HA -0.047 4.498 4.320 0.375 0.000 0.219 279 A C 2.482 180.136 177.584 0.117 0.000 1.169 279 A CA 1.931 54.007 52.037 0.065 0.000 0.635 279 A CB -1.423 17.609 19.000 0.053 0.000 0.810 279 A HN 0.249 nan 8.150 nan 0.000 0.446 280 A N -0.806 122.095 122.820 0.136 0.000 1.972 280 A HA -0.098 4.447 4.320 0.375 0.000 0.219 280 A C 2.032 179.864 177.584 0.414 0.000 1.169 280 A CA 1.828 54.016 52.037 0.253 0.000 0.635 280 A CB -0.418 18.709 19.000 0.210 0.000 0.810 280 A HN 0.438 nan 8.150 nan 0.000 0.446 281 M N -0.211 119.493 119.600 0.172 0.000 2.394 281 M HA 0.061 4.766 4.480 0.375 0.000 0.264 281 M C 0.676 177.192 176.300 0.360 0.000 1.073 281 M CA 0.474 55.840 55.300 0.110 0.000 1.111 281 M CB -0.978 31.576 32.600 -0.077 0.000 1.401 281 M HN 0.231 nan 8.290 nan 0.000 0.448 282 R N 2.251 122.901 120.500 0.250 0.000 2.404 282 R HA 0.018 4.583 4.340 0.375 0.000 0.315 282 R C 0.439 176.737 176.300 -0.004 0.000 1.032 282 R CA 0.021 56.202 56.100 0.134 0.000 0.992 282 R CB -0.322 30.019 30.300 0.068 0.000 0.959 282 R HN 0.329 nan 8.270 nan 0.000 0.428 283 N N 3.717 122.443 118.700 0.043 0.000 3.178 283 N HA -0.022 4.943 4.740 0.375 0.000 0.300 283 N C 0.672 176.131 175.510 -0.086 0.000 1.242 283 N CA -0.265 52.730 53.050 -0.091 0.000 1.192 283 N CB 0.344 38.916 38.487 0.141 0.000 1.463 283 N HN 0.428 nan 8.380 nan 0.000 0.539 284 R N 0.931 121.358 120.500 -0.122 0.000 2.134 284 R HA -0.243 4.322 4.340 0.375 0.000 0.248 284 R C 2.126 178.427 176.300 0.003 0.000 1.143 284 R CA 2.020 58.100 56.100 -0.034 0.000 0.957 284 R CB -0.403 29.880 30.300 -0.027 0.000 0.867 284 R HN 0.473 nan 8.270 nan 0.000 0.441 285 A N 0.480 123.283 122.820 -0.028 0.000 1.986 285 A HA -0.167 4.377 4.320 0.375 0.000 0.220 285 A C 2.028 179.595 177.584 -0.027 0.000 1.171 285 A CA 1.676 53.711 52.037 -0.004 0.000 0.640 285 A CB -0.278 18.700 19.000 -0.037 0.000 0.811 285 A HN 0.278 nan 8.150 nan 0.000 0.451 286 M N -1.565 118.000 119.600 -0.059 0.000 2.421 286 M HA 0.261 4.966 4.480 0.375 0.000 0.258 286 M C 1.777 178.062 176.300 -0.025 0.000 1.122 286 M CA 0.434 55.692 55.300 -0.069 0.000 1.078 286 M CB 0.364 32.886 32.600 -0.131 0.000 1.380 286 M HN 0.663 nan 8.290 nan 0.000 0.499 287 I N -2.947 117.623 120.570 -0.001 0.000 4.032 287 I HA 0.237 4.632 4.170 0.375 0.000 0.313 287 I C 0.035 176.164 176.117 0.020 0.000 1.272 287 I CA 0.031 61.339 61.300 0.013 0.000 1.307 287 I CB 0.279 38.299 38.000 0.032 0.000 1.155 287 I HN -0.108 nan 8.210 nan 0.000 0.431 288 D N 3.235 123.665 120.400 0.050 0.000 2.359 288 D HA 0.223 5.088 4.640 0.375 0.000 0.250 288 D C 0.031 176.392 176.300 0.101 0.000 1.264 288 D CA -0.022 54.043 54.000 0.108 0.000 0.911 288 D CB 0.952 41.853 40.800 0.169 0.000 1.056 288 D HN 0.270 nan 8.370 nan 0.000 0.499 289 V N 2.466 122.396 119.914 0.026 0.000 2.465 289 V HA 0.790 5.135 4.120 0.375 0.000 0.279 289 V C -0.409 175.688 176.094 0.004 0.000 1.045 289 V CA -0.550 61.683 62.300 -0.112 0.000 0.938 289 V CB 0.368 32.131 31.823 -0.099 0.000 0.986 289 V HN 0.364 nan 8.190 nan 0.000 0.467 290 F N 0.777 120.736 119.950 0.015 0.000 2.662 290 F HA 0.716 5.478 4.527 0.391 0.000 0.312 290 F C -0.419 175.415 175.800 0.057 0.000 1.113 290 F CA -1.388 56.625 58.000 0.022 0.000 0.951 290 F CB 1.315 40.334 39.000 0.031 0.000 1.344 290 F HN 0.504 nan 8.300 nan 0.000 0.462 291 E N 3.248 123.639 120.200 0.319 0.000 2.217 291 E HA 0.163 4.738 4.350 0.375 0.000 0.279 291 E C -1.885 175.024 176.600 0.515 0.000 1.068 291 E CA -1.666 54.929 56.400 0.325 0.000 0.882 291 E CB 0.945 30.828 29.700 0.305 0.000 1.039 291 E HN 0.393 nan 8.360 nan 0.000 0.418 292 P HA -0.096 nan 4.420 nan 0.000 0.233 292 P C 0.944 178.428 177.300 0.307 0.000 1.167 292 P CA 0.941 64.312 63.100 0.452 0.000 0.770 292 P CB 0.348 32.231 31.700 0.305 0.000 0.837 293 G N 1.146 110.102 108.800 0.260 0.000 2.596 293 G HA2 -0.368 3.817 3.960 0.375 0.000 0.295 293 G HA3 -0.368 3.817 3.960 0.375 0.000 0.295 293 G C 1.239 176.118 174.900 -0.035 0.000 1.240 293 G CA 0.806 45.875 45.100 -0.050 0.000 0.985 293 G HN 0.217 nan 8.290 nan 0.000 0.555 294 S N 0.731 116.396 115.700 -0.059 0.000 2.440 294 S HA -0.135 4.560 4.470 0.375 0.000 0.238 294 S C 2.537 177.144 174.600 0.013 0.000 1.010 294 S CA 2.662 60.842 58.200 -0.033 0.000 0.972 294 S CB -0.680 62.491 63.200 -0.048 0.000 0.774 294 S HN 1.632 nan 8.310 nan 0.000 0.501 295 T N 0.195 114.787 114.554 0.062 0.000 3.007 295 T HA -0.030 4.545 4.350 0.375 0.000 0.270 295 T C 1.610 176.482 174.700 0.287 0.000 1.107 295 T CA 1.043 63.221 62.100 0.130 0.000 1.118 295 T CB -0.599 68.325 68.868 0.093 0.000 0.889 295 T HN 0.430 nan 8.240 nan 0.000 0.506 296 V N -2.064 117.987 119.914 0.229 0.000 3.647 296 V HA 0.372 4.717 4.120 0.375 0.000 0.279 296 V C 2.086 178.264 176.094 0.140 0.000 1.314 296 V CA -0.261 62.236 62.300 0.329 0.000 1.125 296 V CB -0.557 31.428 31.823 0.269 0.000 0.907 296 V HN 0.265 nan 8.190 nan 0.000 0.434 297 K N 1.304 121.712 120.400 0.014 0.000 2.152 297 K HA -0.077 4.468 4.320 0.375 0.000 0.206 297 K C -0.368 176.127 176.600 -0.174 0.000 1.048 297 K CA 1.968 58.211 56.287 -0.074 0.000 0.933 297 K CB -1.277 31.175 32.500 -0.079 0.000 0.721 297 K HN 0.483 nan 8.250 nan 0.000 0.447 298 P HA -0.126 nan 4.420 nan 0.000 0.220 298 P C 0.720 177.629 177.300 -0.652 0.000 1.148 298 P CA 1.110 63.903 63.100 -0.511 0.000 0.803 298 P CB 0.028 31.299 31.700 -0.715 0.000 0.782 299 F N -0.826 119.026 119.950 -0.163 0.000 2.234 299 F HA -0.043 4.708 4.527 0.373 0.000 0.296 299 F C 2.384 178.096 175.800 -0.147 0.000 1.089 299 F CA 1.075 58.979 58.000 -0.160 0.000 1.343 299 F CB -1.369 37.537 39.000 -0.157 0.000 1.040 299 F HN -0.169 nan 8.300 nan 0.000 0.498 300 S N -0.060 115.615 115.700 -0.042 0.000 2.382 300 S HA -0.205 4.490 4.470 0.375 0.000 0.228 300 S C 1.985 176.492 174.600 -0.155 0.000 1.027 300 S CA 1.188 59.325 58.200 -0.106 0.000 0.991 300 S CB -0.346 62.774 63.200 -0.132 0.000 0.823 300 S HN 0.217 nan 8.310 nan 0.000 0.469 301 M N 1.701 121.192 119.600 -0.182 0.000 2.175 301 M HA 0.044 4.749 4.480 0.375 0.000 0.264 301 M C 2.092 178.306 176.300 -0.143 0.000 1.063 301 M CA 1.095 56.281 55.300 -0.190 0.000 1.119 301 M CB -0.804 31.679 32.600 -0.195 0.000 1.377 301 M HN 0.112 nan 8.290 nan 0.000 0.415 302 S N 0.139 115.756 115.700 -0.138 0.000 2.368 302 S HA -0.099 4.596 4.470 0.375 0.000 0.225 302 S C 2.030 176.602 174.600 -0.047 0.000 1.030 302 S CA 1.260 59.407 58.200 -0.088 0.000 0.999 302 S CB -0.640 62.516 63.200 -0.074 0.000 0.844 302 S HN 0.634 nan 8.310 nan 0.000 0.459 303 A N 1.584 124.374 122.820 -0.049 0.000 1.902 303 A HA 0.119 4.664 4.320 0.375 0.000 0.217 303 A C 2.364 179.937 177.584 -0.018 0.000 1.181 303 A CA 1.698 53.714 52.037 -0.034 0.000 0.623 303 A CB -1.127 17.841 19.000 -0.053 0.000 0.818 303 A HN 0.509 nan 8.150 nan 0.000 0.443 304 A N -0.104 122.677 122.820 -0.065 0.000 1.883 304 A HA -0.087 4.457 4.320 0.375 0.000 0.217 304 A C 2.167 179.819 177.584 0.113 0.000 1.186 304 A CA 1.626 53.637 52.037 -0.042 0.000 0.624 304 A CB -0.690 18.125 19.000 -0.309 0.000 0.822 304 A HN 0.480 nan 8.150 nan 0.000 0.444 305 L N -0.971 120.281 121.223 0.049 0.000 2.141 305 L HA -0.133 4.432 4.340 0.375 0.000 0.209 305 L C 2.905 179.810 176.870 0.059 0.000 1.094 305 L CA 0.967 55.849 54.840 0.071 0.000 0.763 305 L CB -0.428 41.645 42.059 0.022 0.000 0.908 305 L HN 0.425 nan 8.230 nan 0.000 0.437 306 A N -0.212 122.630 122.820 0.037 0.000 2.119 306 A HA -0.106 4.439 4.320 0.375 0.000 0.216 306 A C 2.467 180.079 177.584 0.046 0.000 1.152 306 A CA 1.175 53.231 52.037 0.030 0.000 0.708 306 A CB -0.428 18.580 19.000 0.013 0.000 0.805 306 A HN 0.485 nan 8.150 nan 0.000 0.460 307 S N -1.424 114.321 115.700 0.076 0.000 2.423 307 S HA 0.233 4.928 4.470 0.375 0.000 0.231 307 S C 1.658 176.299 174.600 0.068 0.000 1.014 307 S CA 1.434 59.686 58.200 0.087 0.000 0.965 307 S CB -0.522 62.767 63.200 0.148 0.000 0.785 307 S HN 1.860 nan 8.310 nan 0.000 0.495 308 G N 1.240 110.079 108.800 0.065 0.000 2.175 308 G HA2 -0.251 3.934 3.960 0.375 0.000 0.244 308 G HA3 -0.251 3.934 3.960 0.375 0.000 0.244 308 G C 0.923 175.818 174.900 -0.008 0.000 0.982 308 G CA 0.271 45.386 45.100 0.027 0.000 0.641 308 G HN 0.541 nan 8.290 nan 0.000 0.527 309 R N -1.523 118.976 120.500 -0.001 0.000 2.308 309 R HA 0.289 4.854 4.340 0.375 0.000 0.202 309 R C 0.028 176.054 176.300 -0.458 0.000 0.898 309 R CA 0.298 56.274 56.100 -0.207 0.000 1.046 309 R CB 0.363 30.555 30.300 -0.180 0.000 1.026 309 R HN 0.400 nan 8.270 nan 0.000 0.512 310 W N 1.990 123.282 121.300 -0.013 0.000 2.883 310 W HA 0.340 5.226 4.660 0.377 0.000 0.335 310 W C -0.421 176.086 176.519 -0.019 0.000 1.083 310 W CA -0.864 56.471 57.345 -0.017 0.000 1.233 310 W CB 1.206 30.652 29.460 -0.024 0.000 1.412 310 W HN -0.236 nan 8.180 nan 0.000 0.490 311 K N 2.075 122.594 120.400 0.199 0.000 2.328 311 K HA 0.603 5.148 4.320 0.375 0.000 0.246 311 K C -2.372 174.304 176.600 0.127 0.000 0.955 311 K CA -1.762 54.594 56.287 0.116 0.000 0.817 311 K CB 2.585 35.116 32.500 0.051 0.000 1.208 311 K HN -0.007 nan 8.250 nan 0.000 0.432 312 P HA -0.203 nan 4.420 nan 0.000 0.217 312 P C 0.960 178.294 177.300 0.057 0.000 1.148 312 P CA 1.483 64.615 63.100 0.053 0.000 0.828 312 P CB 0.106 31.820 31.700 0.023 0.000 0.783 313 S N -2.890 112.843 115.700 0.054 0.000 2.593 313 S HA 0.029 4.724 4.470 0.375 0.000 0.217 313 S C 0.710 175.349 174.600 0.065 0.000 0.966 313 S CA -0.164 58.064 58.200 0.046 0.000 0.914 313 S CB -0.796 62.420 63.200 0.027 0.000 0.776 313 S HN 0.010 nan 8.310 nan 0.000 0.523 314 D N 1.926 122.392 120.400 0.110 0.000 2.382 314 D HA 0.259 5.124 4.640 0.375 0.000 0.240 314 D C 0.009 176.417 176.300 0.180 0.000 1.146 314 D CA 0.202 54.290 54.000 0.147 0.000 0.897 314 D CB 0.550 41.495 40.800 0.242 0.000 1.197 314 D HN 0.154 nan 8.370 nan 0.000 0.432 315 I N 1.373 122.042 120.570 0.164 0.000 2.562 315 I HA 0.326 4.721 4.170 0.375 0.000 0.301 315 I C -0.043 176.192 176.117 0.196 0.000 1.003 315 I CA -0.809 60.574 61.300 0.139 0.000 1.127 315 I CB 1.785 39.832 38.000 0.078 0.000 1.304 315 I HN -0.009 nan 8.210 nan 0.000 0.446 316 V N 3.505 123.502 119.914 0.138 0.000 2.588 316 V HA 0.282 4.627 4.120 0.375 0.000 0.304 316 V C -0.457 175.686 176.094 0.082 0.000 1.042 316 V CA -0.770 61.607 62.300 0.127 0.000 0.877 316 V CB 2.277 34.136 31.823 0.059 0.000 0.996 316 V HN 0.638 nan 8.190 nan 0.000 0.425 317 D N 3.301 123.756 120.400 0.091 0.000 2.339 317 D HA 0.242 5.107 4.640 0.375 0.000 0.241 317 D C 0.636 176.992 176.300 0.093 0.000 1.183 317 D CA -0.049 54.004 54.000 0.088 0.000 0.859 317 D CB 1.892 42.745 40.800 0.088 0.000 1.067 317 D HN 0.459 nan 8.370 nan 0.000 0.484 318 V N 3.163 123.131 119.914 0.091 0.000 3.578 318 V HA 0.274 4.619 4.120 0.375 0.000 0.290 318 V C 0.568 176.715 176.094 0.089 0.000 1.376 318 V CA -0.602 61.737 62.300 0.065 0.000 1.083 318 V CB -1.296 30.538 31.823 0.019 0.000 0.911 318 V HN 0.418 nan 8.190 nan 0.000 0.433 319 Y N 4.205 124.512 120.300 0.012 0.000 2.610 319 Y HA 0.430 5.205 4.550 0.376 0.000 0.332 319 Y C -1.510 174.401 175.900 0.017 0.000 1.201 319 Y CA -1.405 56.702 58.100 0.011 0.000 1.465 319 Y CB 1.228 39.695 38.460 0.012 0.000 1.283 319 Y HN 0.183 nan 8.280 nan 0.000 0.563 320 P HA 0.238 nan 4.420 nan 0.000 0.248 320 P C 0.265 177.346 177.300 -0.366 0.000 1.708 320 P CA 0.701 63.229 63.100 -0.953 0.000 1.062 320 P CB 0.120 31.198 31.700 -1.035 0.000 1.562 321 G N -0.048 108.643 108.800 -0.181 0.000 2.141 321 G HA2 -0.183 4.002 3.960 0.375 0.000 0.242 321 G HA3 -0.183 4.002 3.960 0.375 0.000 0.242 321 G C 0.125 174.975 174.900 -0.084 0.000 0.982 321 G CA 0.250 45.287 45.100 -0.105 0.000 0.662 321 G HN 0.719 nan 8.290 nan 0.000 0.527 322 T N -2.476 112.031 114.554 -0.078 0.000 2.903 322 T HA 0.770 5.345 4.350 0.375 0.000 0.299 322 T C -1.072 173.629 174.700 0.002 0.000 1.093 322 T CA -0.709 61.370 62.100 -0.036 0.000 1.002 322 T CB 2.803 71.648 68.868 -0.038 0.000 1.127 322 T HN 1.328 nan 8.240 nan 0.000 0.488 323 L N 1.479 122.728 121.223 0.043 0.000 2.476 323 L HA 0.618 5.183 4.340 0.375 0.000 0.269 323 L C -0.862 176.078 176.870 0.117 0.000 0.965 323 L CA -0.441 54.452 54.840 0.089 0.000 0.845 323 L CB 2.313 44.446 42.059 0.122 0.000 1.259 323 L HN 0.891 nan 8.230 nan 0.000 0.403 324 Q N 4.269 124.131 119.800 0.104 0.000 2.279 324 Q HA 0.668 5.233 4.340 0.375 0.000 0.256 324 Q C -0.991 175.083 176.000 0.123 0.000 0.937 324 Q CA 0.018 55.884 55.803 0.105 0.000 0.933 324 Q CB 0.927 29.706 28.738 0.068 0.000 1.189 324 Q HN 0.569 nan 8.270 nan 0.000 0.417 325 I N 2.452 123.114 120.570 0.153 0.000 2.563 325 I HA 0.795 5.190 4.170 0.375 0.000 0.276 325 I C 0.593 176.805 176.117 0.158 0.000 1.074 325 I CA -0.374 61.006 61.300 0.133 0.000 1.124 325 I CB 1.058 39.144 38.000 0.144 0.000 1.225 325 I HN 0.739 nan 8.210 nan 0.000 0.482 326 G N 5.678 114.522 108.800 0.073 0.000 2.561 326 G HA2 -0.340 3.845 3.960 0.375 0.000 0.289 326 G HA3 -0.340 3.845 3.960 0.375 0.000 0.289 326 G C 0.789 175.669 174.900 -0.033 0.000 1.169 326 G CA 0.619 45.736 45.100 0.028 0.000 0.980 326 G HN 0.694 nan 8.290 nan 0.000 0.550 327 R N -0.224 120.163 120.500 -0.188 0.000 2.236 327 R HA 0.200 4.765 4.340 0.375 0.000 0.208 327 R C 0.585 176.720 176.300 -0.276 0.000 1.036 327 R CA 0.735 56.656 56.100 -0.299 0.000 1.001 327 R CB -0.068 29.955 30.300 -0.463 0.000 0.896 327 R HN 0.484 nan 8.270 nan 0.000 0.464 328 Y N -0.117 120.209 120.300 0.043 0.000 2.335 328 Y HA 0.257 5.032 4.550 0.375 0.000 0.323 328 Y C 0.414 176.355 175.900 0.069 0.000 1.224 328 Y CA -0.594 57.543 58.100 0.062 0.000 1.241 328 Y CB 1.331 39.840 38.460 0.082 0.000 1.235 328 Y HN -0.254 nan 8.280 nan 0.000 0.492 329 T N 3.958 118.653 114.554 0.235 0.000 2.815 329 T HA 0.477 5.052 4.350 0.375 0.000 0.289 329 T C -0.350 174.439 174.700 0.148 0.000 1.000 329 T CA -0.611 61.581 62.100 0.154 0.000 0.958 329 T CB 0.326 69.249 68.868 0.092 0.000 0.944 329 T HN 0.363 nan 8.240 nan 0.000 0.442 330 I N 3.667 124.321 120.570 0.139 0.000 2.441 330 I HA 0.396 4.791 4.170 0.375 0.000 0.287 330 I C 0.621 176.745 176.117 0.012 0.000 1.049 330 I CA -0.312 61.044 61.300 0.093 0.000 1.381 330 I CB 0.648 38.724 38.000 0.127 0.000 1.409 330 I HN 0.329 nan 8.210 nan 0.000 0.523 331 R N 4.361 124.831 120.500 -0.050 0.000 2.575 331 R HA 0.413 4.978 4.340 0.375 0.000 0.293 331 R C -1.468 174.761 176.300 -0.118 0.000 0.983 331 R CA -1.023 55.040 56.100 -0.062 0.000 0.887 331 R CB 1.852 32.135 30.300 -0.027 0.000 1.184 331 R HN 0.446 nan 8.270 nan 0.000 0.445 332 D N 1.343 121.683 120.400 -0.100 0.000 2.264 332 D HA 0.080 4.945 4.640 0.375 0.000 0.249 332 D C 1.107 177.367 176.300 -0.068 0.000 1.070 332 D CA -0.382 53.555 54.000 -0.105 0.000 0.912 332 D CB 2.075 42.823 40.800 -0.087 0.000 1.193 332 D HN 0.102 nan 8.370 nan 0.000 0.427 333 V N 0.822 120.704 119.914 -0.053 0.000 2.323 333 V HA -0.109 4.236 4.120 0.375 0.000 0.244 333 V C 1.264 177.349 176.094 -0.015 0.000 1.041 333 V CA 1.241 63.538 62.300 -0.006 0.000 1.025 333 V CB -0.043 31.809 31.823 0.049 0.000 0.656 333 V HN 0.542 nan 8.190 nan 0.000 0.451 334 S N 0.950 116.630 115.700 -0.033 0.000 2.439 334 S HA 0.312 5.007 4.470 0.375 0.000 0.282 334 S C 0.248 174.823 174.600 -0.042 0.000 1.170 334 S CA -0.522 57.653 58.200 -0.043 0.000 1.054 334 S CB 0.018 63.188 63.200 -0.051 0.000 0.956 334 S HN 0.466 nan 8.310 nan 0.000 0.490 335 R N 4.290 124.766 120.500 -0.039 0.000 2.983 335 R HA 0.317 4.882 4.340 0.375 0.000 0.300 335 R C -0.397 175.886 176.300 -0.028 0.000 1.367 335 R CA -0.297 55.776 56.100 -0.046 0.000 1.564 335 R CB 0.162 30.423 30.300 -0.064 0.000 1.314 335 R HN 0.577 nan 8.270 nan 0.000 0.622 336 N N 0.265 118.960 118.700 -0.008 0.000 2.351 336 N HA 0.133 5.098 4.740 0.375 0.000 0.254 336 N C -0.794 174.740 175.510 0.041 0.000 1.241 336 N CA 0.011 53.071 53.050 0.016 0.000 0.883 336 N CB 1.507 39.995 38.487 0.002 0.000 1.202 336 N HN 0.073 nan 8.380 nan 0.000 0.512 337 S N -0.278 115.455 115.700 0.056 0.000 2.599 337 S HA 0.525 5.220 4.470 0.375 0.000 0.287 337 S C 0.679 175.370 174.600 0.152 0.000 1.105 337 S CA -0.644 57.601 58.200 0.075 0.000 0.899 337 S CB 3.438 66.659 63.200 0.036 0.000 1.100 337 S HN 0.289 nan 8.310 nan 0.000 0.482 338 R N 0.571 121.147 120.500 0.127 0.000 2.096 338 R HA 0.324 4.889 4.340 0.375 0.000 0.130 338 R C -0.602 175.746 176.300 0.081 0.000 1.990 338 R CA -0.185 55.999 56.100 0.140 0.000 1.660 338 R CB -0.120 30.206 30.300 0.043 0.000 1.387 338 R HN 0.639 nan 8.270 nan 0.000 0.482 339 Q N 1.387 121.215 119.800 0.046 0.000 2.286 339 Q HA 0.365 4.930 4.340 0.375 0.000 0.257 339 Q C -1.029 174.991 176.000 0.033 0.000 0.941 339 Q CA 0.093 55.920 55.803 0.040 0.000 0.912 339 Q CB 1.595 30.350 28.738 0.029 0.000 1.192 339 Q HN 0.317 nan 8.270 nan 0.000 0.410 340 L N 2.460 123.703 121.223 0.033 0.000 2.401 340 L HA 0.352 4.917 4.340 0.375 0.000 0.266 340 L C -0.369 176.516 176.870 0.025 0.000 0.991 340 L CA -1.115 53.736 54.840 0.019 0.000 0.818 340 L CB 1.905 43.965 42.059 0.001 0.000 1.321 340 L HN 0.707 nan 8.230 nan 0.000 0.413 341 D N 1.634 122.046 120.400 0.020 0.000 2.433 341 D HA 0.179 5.044 4.640 0.375 0.000 0.255 341 D C 1.079 177.382 176.300 0.005 0.000 1.226 341 D CA -0.527 53.492 54.000 0.030 0.000 1.015 341 D CB 0.809 41.626 40.800 0.029 0.000 1.091 341 D HN 0.349 nan 8.370 nan 0.000 0.527 342 L N -0.967 120.261 121.223 0.008 0.000 2.083 342 L HA -0.149 4.416 4.340 0.375 0.000 0.209 342 L C 2.222 179.060 176.870 -0.053 0.000 1.083 342 L CA 1.534 56.349 54.840 -0.041 0.000 0.752 342 L CB -0.899 41.139 42.059 -0.034 0.000 0.899 342 L HN 0.489 nan 8.230 nan 0.000 0.433 343 T N -0.146 114.389 114.554 -0.031 0.000 2.821 343 T HA -0.095 4.480 4.350 0.375 0.000 0.267 343 T C 1.890 176.569 174.700 -0.035 0.000 1.046 343 T CA 1.272 63.351 62.100 -0.035 0.000 1.139 343 T CB -0.446 68.408 68.868 -0.022 0.000 0.871 343 T HN 0.551 nan 8.240 nan 0.000 0.454 344 G N 1.220 110.005 108.800 -0.026 0.000 2.422 344 G HA2 -0.113 4.072 3.960 0.375 0.000 0.218 344 G HA3 -0.113 4.072 3.960 0.375 0.000 0.218 344 G C 1.515 176.393 174.900 -0.036 0.000 1.146 344 G CA 0.329 45.415 45.100 -0.023 0.000 0.769 344 G HN 0.480 nan 8.290 nan 0.000 0.547 345 I N 0.284 120.823 120.570 -0.052 0.000 2.208 345 I HA -0.151 4.244 4.170 0.375 0.000 0.245 345 I C 2.679 178.750 176.117 -0.077 0.000 1.097 345 I CA 0.728 61.984 61.300 -0.074 0.000 1.363 345 I CB -0.115 37.820 38.000 -0.108 0.000 1.051 345 I HN 0.148 nan 8.210 nan 0.000 0.413 346 L N 0.072 121.250 121.223 -0.076 0.000 2.044 346 L HA -0.189 4.376 4.340 0.375 0.000 0.205 346 L C 2.522 179.358 176.870 -0.055 0.000 1.075 346 L CA 1.415 56.210 54.840 -0.075 0.000 0.747 346 L CB -0.435 41.574 42.059 -0.083 0.000 0.903 346 L HN 0.192 nan 8.230 nan 0.000 0.435 347 I N -0.067 120.478 120.570 -0.041 0.000 2.163 347 I HA -0.283 4.112 4.170 0.375 0.000 0.243 347 I C 2.162 178.263 176.117 -0.027 0.000 1.085 347 I CA 1.322 62.607 61.300 -0.025 0.000 1.347 347 I CB -0.256 37.736 38.000 -0.014 0.000 1.044 347 I HN 0.210 nan 8.210 nan 0.000 0.408 348 K N 0.414 120.794 120.400 -0.033 0.000 2.487 348 K HA 0.100 4.645 4.320 0.375 0.000 0.192 348 K C 0.831 177.403 176.600 -0.047 0.000 1.027 348 K CA 0.195 56.460 56.287 -0.036 0.000 1.054 348 K CB -0.009 32.472 32.500 -0.032 0.000 0.824 348 K HN 0.153 nan 8.250 nan 0.000 0.510 349 S N 1.661 117.329 115.700 -0.054 0.000 3.447 349 S HA -0.165 4.530 4.470 0.375 0.000 0.371 349 S C -0.031 174.517 174.600 -0.086 0.000 0.951 349 S CA 0.479 58.639 58.200 -0.066 0.000 1.269 349 S CB -1.246 61.923 63.200 -0.052 0.000 0.919 349 S HN 0.440 nan 8.310 nan 0.000 0.516 350 S N 1.324 116.971 115.700 -0.088 0.000 2.422 350 S HA 0.321 5.016 4.470 0.375 0.000 0.283 350 S C 1.357 175.880 174.600 -0.128 0.000 1.163 350 S CA -0.654 57.486 58.200 -0.100 0.000 1.054 350 S CB 0.338 63.492 63.200 -0.078 0.000 0.967 350 S HN 0.609 nan 8.310 nan 0.000 0.499 351 N N 4.250 122.839 118.700 -0.186 0.000 2.188 351 N HA -0.098 4.867 4.740 0.375 0.000 0.184 351 N C 1.760 177.189 175.510 -0.134 0.000 1.018 351 N CA 0.971 53.870 53.050 -0.251 0.000 0.858 351 N CB -0.487 37.641 38.487 -0.599 0.000 0.989 351 N HN 0.473 nan 8.380 nan 0.000 0.426 352 V N 0.949 120.792 119.914 -0.118 0.000 2.295 352 V HA -0.156 4.188 4.120 0.375 0.000 0.246 352 V C 2.460 178.492 176.094 -0.103 0.000 1.049 352 V CA 2.088 64.343 62.300 -0.074 0.000 1.024 352 V CB -1.254 30.546 31.823 -0.039 0.000 0.648 352 V HN 0.336 nan 8.190 nan 0.000 0.447 353 G N -0.322 108.417 108.800 -0.103 0.000 2.446 353 G HA2 -0.281 3.904 3.960 0.375 0.000 0.217 353 G HA3 -0.281 3.904 3.960 0.375 0.000 0.217 353 G C 1.593 176.367 174.900 -0.209 0.000 1.168 353 G CA 1.185 46.208 45.100 -0.128 0.000 0.771 353 G HN 0.443 nan 8.290 nan 0.000 0.551 354 I N 1.071 121.525 120.570 -0.194 0.000 2.315 354 I HA -0.090 4.305 4.170 0.375 0.000 0.248 354 I C 2.894 178.829 176.117 -0.304 0.000 1.117 354 I CA 1.330 62.492 61.300 -0.230 0.000 1.404 354 I CB -0.088 37.824 38.000 -0.147 0.000 1.071 354 I HN 0.101 nan 8.210 nan 0.000 0.419 355 S N 0.226 115.741 115.700 -0.309 0.000 2.368 355 S HA -0.183 4.512 4.470 0.375 0.000 0.224 355 S C 1.960 175.917 174.600 -1.073 0.000 1.029 355 S CA 1.232 59.064 58.200 -0.613 0.000 0.988 355 S CB -0.271 62.679 63.200 -0.416 0.000 0.838 355 S HN 0.419 nan 8.310 nan 0.000 0.462 356 K N 0.785 120.830 120.400 -0.592 0.000 2.097 356 K HA 0.019 4.564 4.320 0.375 0.000 0.206 356 K C 1.951 178.427 176.600 -0.207 0.000 1.049 356 K CA 1.109 57.212 56.287 -0.307 0.000 0.933 356 K CB -0.322 32.149 32.500 -0.049 0.000 0.717 356 K HN 0.338 nan 8.250 nan 0.000 0.442 357 I N 0.929 121.275 120.570 -0.374 0.000 2.202 357 I HA -0.260 4.135 4.170 0.375 0.000 0.242 357 I C 2.519 178.468 176.117 -0.279 0.000 1.091 357 I CA 1.040 62.033 61.300 -0.513 0.000 1.368 357 I CB -0.414 37.032 38.000 -0.923 0.000 1.058 357 I HN 0.126 nan 8.210 nan 0.000 0.410 358 A N 1.016 123.636 122.820 -0.334 0.000 1.908 358 A HA -0.221 4.324 4.320 0.375 0.000 0.218 358 A C 2.238 179.818 177.584 -0.006 0.000 1.181 358 A CA 1.611 53.517 52.037 -0.219 0.000 0.627 358 A CB -1.189 17.633 19.000 -0.295 0.000 0.818 358 A HN 0.423 nan 8.150 nan 0.000 0.445 359 F N -0.446 119.503 119.950 -0.000 0.000 2.171 359 F HA -0.200 4.552 4.527 0.375 0.000 0.300 359 F C 2.254 178.101 175.800 0.079 0.000 1.090 359 F CA 1.065 59.088 58.000 0.039 0.000 1.293 359 F CB -0.315 38.718 39.000 0.055 0.000 1.013 359 F HN 0.333 nan 8.300 nan 0.000 0.486 360 D N 1.188 121.771 120.400 0.306 0.000 2.117 360 D HA -0.180 4.684 4.640 0.375 0.000 0.198 360 D C 1.942 178.394 176.300 0.254 0.000 0.982 360 D CA 1.523 55.711 54.000 0.314 0.000 0.828 360 D CB -0.143 40.977 40.800 0.534 0.000 0.967 360 D HN 0.433 nan 8.370 nan 0.000 0.464 361 I N -3.615 117.085 120.570 0.216 0.000 3.228 361 I HA 0.367 4.762 4.170 0.375 0.000 0.279 361 I C 0.857 177.023 176.117 0.082 0.000 1.221 361 I CA 0.323 61.714 61.300 0.153 0.000 1.458 361 I CB -0.038 38.039 38.000 0.129 0.000 1.105 361 I HN 0.091 nan 8.210 nan 0.000 0.445 362 G N 1.102 109.944 108.800 0.070 0.000 2.785 362 G HA2 -0.022 4.163 3.960 0.375 0.000 0.686 362 G HA3 -0.022 4.163 3.960 0.375 0.000 0.686 362 G C 0.400 175.251 174.900 -0.082 0.000 1.155 362 G CA -0.318 44.803 45.100 0.036 0.000 0.760 362 G HN 0.584 nan 8.290 nan 0.000 0.624 363 A N 0.944 123.648 122.820 -0.194 0.000 2.015 363 A HA 0.087 4.632 4.320 0.375 0.000 0.219 363 A C 2.006 179.147 177.584 -0.738 0.000 1.163 363 A CA 2.190 53.882 52.037 -0.574 0.000 0.646 363 A CB -0.333 18.071 19.000 -0.993 0.000 0.806 363 A HN 0.890 nan 8.150 nan 0.000 0.448 364 E N 0.371 120.312 120.200 -0.432 0.000 2.070 364 E HA -0.215 4.360 4.350 0.375 0.000 0.197 364 E C 2.388 178.961 176.600 -0.045 0.000 1.004 364 E CA 1.742 58.051 56.400 -0.151 0.000 0.805 364 E CB -0.224 29.544 29.700 0.113 0.000 0.744 364 E HN 0.829 nan 8.360 nan 0.000 0.451 365 S N 0.683 116.350 115.700 -0.054 0.000 2.382 365 S HA -0.144 4.551 4.470 0.375 0.000 0.228 365 S C 2.059 176.627 174.600 -0.054 0.000 1.027 365 S CA 0.833 59.019 58.200 -0.023 0.000 0.991 365 S CB -0.448 62.745 63.200 -0.011 0.000 0.823 365 S HN 0.183 nan 8.310 nan 0.000 0.469 366 I N 0.234 120.732 120.570 -0.119 0.000 2.233 366 I HA -0.087 4.307 4.170 0.375 0.000 0.243 366 I C 2.567 178.612 176.117 -0.120 0.000 1.093 366 I CA 1.694 62.916 61.300 -0.130 0.000 1.380 366 I CB -0.584 37.304 38.000 -0.187 0.000 1.067 366 I HN 0.314 nan 8.210 nan 0.000 0.413 367 Y N 1.202 121.345 120.300 -0.263 0.000 2.165 367 Y HA -0.340 4.435 4.550 0.375 0.000 0.286 367 Y C 2.864 178.729 175.900 -0.058 0.000 1.155 367 Y CA 2.001 60.010 58.100 -0.151 0.000 1.164 367 Y CB -0.361 38.013 38.460 -0.144 0.000 0.978 367 Y HN 0.100 nan 8.280 nan 0.000 0.513 368 S N -0.865 114.824 115.700 -0.018 0.000 2.383 368 S HA -0.153 4.542 4.470 0.375 0.000 0.227 368 S C 1.982 176.494 174.600 -0.146 0.000 1.026 368 S CA 1.455 59.621 58.200 -0.056 0.000 0.981 368 S CB -0.812 62.436 63.200 0.080 0.000 0.818 368 S HN 0.331 nan 8.310 nan 0.000 0.472 369 V N 2.085 121.931 119.914 -0.113 0.000 2.307 369 V HA -0.167 4.178 4.120 0.375 0.000 0.245 369 V C 2.513 178.495 176.094 -0.188 0.000 1.045 369 V CA 2.193 64.436 62.300 -0.095 0.000 1.024 369 V CB -0.651 31.163 31.823 -0.014 0.000 0.651 369 V HN 0.517 nan 8.190 nan 0.000 0.449 370 M N -0.689 118.765 119.600 -0.243 0.000 2.117 370 M HA -0.212 4.493 4.480 0.375 0.000 0.262 370 M C 2.400 178.474 176.300 -0.377 0.000 1.065 370 M CA 1.772 56.869 55.300 -0.339 0.000 1.114 370 M CB -0.512 31.927 32.600 -0.269 0.000 1.361 370 M HN 0.322 nan 8.290 nan 0.000 0.408 371 Q N 0.537 120.064 119.800 -0.453 0.000 2.046 371 Q HA -0.182 4.383 4.340 0.375 0.000 0.200 371 Q C 1.938 177.789 176.000 -0.249 0.000 0.975 371 Q CA 1.557 57.118 55.803 -0.403 0.000 0.836 371 Q CB -0.172 28.221 28.738 -0.574 0.000 0.896 371 Q HN 0.527 nan 8.270 nan 0.000 0.428 372 Q N 0.091 119.761 119.800 -0.215 0.000 2.170 372 Q HA -0.097 4.468 4.340 0.375 0.000 0.203 372 Q C 2.063 177.951 176.000 -0.187 0.000 0.976 372 Q CA 1.649 57.359 55.803 -0.153 0.000 0.858 372 Q CB -0.275 28.398 28.738 -0.108 0.000 0.907 372 Q HN 0.466 nan 8.270 nan 0.000 0.433 373 V N -3.511 116.244 119.914 -0.265 0.000 3.573 373 V HA 0.326 4.671 4.120 0.375 0.000 0.270 373 V C 1.194 177.079 176.094 -0.348 0.000 1.221 373 V CA 1.060 63.152 62.300 -0.347 0.000 1.163 373 V CB -0.261 31.265 31.823 -0.494 0.000 0.847 373 V HN 0.374 nan 8.190 nan 0.000 0.468 374 G N 0.302 108.955 108.800 -0.246 0.000 2.144 374 G HA2 -0.203 3.982 3.960 0.375 0.000 0.218 374 G HA3 -0.203 3.982 3.960 0.375 0.000 0.218 374 G C -0.151 174.667 174.900 -0.137 0.000 0.988 374 G CA 0.053 45.072 45.100 -0.136 0.000 0.659 374 G HN 0.565 nan 8.290 nan 0.000 0.522 375 L N 0.578 121.670 121.223 -0.218 0.000 2.361 375 L HA 0.483 5.048 4.340 0.375 0.000 0.278 375 L C 1.723 178.508 176.870 -0.141 0.000 1.113 375 L CA 0.962 55.688 54.840 -0.189 0.000 0.849 375 L CB 0.856 42.768 42.059 -0.246 0.000 1.155 375 L HN 0.996 nan 8.230 nan 0.000 0.452 376 G N 1.705 110.440 108.800 -0.107 0.000 2.160 376 G HA2 -0.203 3.982 3.960 0.375 0.000 0.251 376 G HA3 -0.203 3.982 3.960 0.375 0.000 0.251 376 G C 0.087 174.953 174.900 -0.057 0.000 1.008 376 G CA -0.258 44.797 45.100 -0.075 0.000 0.724 376 G HN 0.524 nan 8.290 nan 0.000 0.514 377 Q N 0.046 119.811 119.800 -0.059 0.000 2.351 377 Q HA 0.428 4.993 4.340 0.375 0.000 0.273 377 Q C -0.460 175.525 176.000 -0.025 0.000 1.077 377 Q CA -0.968 54.812 55.803 -0.039 0.000 0.843 377 Q CB 1.308 30.018 28.738 -0.046 0.000 1.367 377 Q HN 0.291 nan 8.270 nan 0.000 0.449 378 D N 1.183 121.573 120.400 -0.017 0.000 2.488 378 D HA -0.037 4.828 4.640 0.375 0.000 0.238 378 D C 0.931 177.224 176.300 -0.011 0.000 1.138 378 D CA 0.502 54.494 54.000 -0.015 0.000 0.873 378 D CB 1.127 41.920 40.800 -0.012 0.000 1.183 378 D HN 0.648 nan 8.370 nan 0.000 0.458 379 T N 0.591 115.132 114.554 -0.022 0.000 3.043 379 T HA 0.138 4.713 4.350 0.375 0.000 0.263 379 T C 1.503 176.174 174.700 -0.048 0.000 1.094 379 T CA 0.807 62.879 62.100 -0.047 0.000 1.127 379 T CB 0.049 68.869 68.868 -0.080 0.000 0.905 379 T HN 0.635 nan 8.240 nan 0.000 0.490 380 G N 1.056 109.840 108.800 -0.026 0.000 2.159 380 G HA2 -0.251 3.934 3.960 0.375 0.000 0.256 380 G HA3 -0.251 3.934 3.960 0.375 0.000 0.256 380 G C 0.707 175.596 174.900 -0.019 0.000 0.977 380 G CA 0.435 45.522 45.100 -0.023 0.000 0.652 380 G HN 0.551 nan 8.290 nan 0.000 0.531 381 L N 0.263 121.483 121.223 -0.005 0.000 2.156 381 L HA 0.286 4.851 4.340 0.375 0.000 0.208 381 L C 2.421 179.316 176.870 0.042 0.000 1.095 381 L CA 1.174 56.039 54.840 0.042 0.000 0.770 381 L CB -0.351 41.752 42.059 0.075 0.000 0.914 381 L HN 1.093 nan 8.230 nan 0.000 0.439 382 G N 0.062 108.874 108.800 0.021 0.000 2.249 382 G HA2 -0.346 3.839 3.960 0.375 0.000 0.273 382 G HA3 -0.346 3.839 3.960 0.375 0.000 0.273 382 G C 0.085 174.986 174.900 0.001 0.000 1.036 382 G CA -0.104 44.981 45.100 -0.025 0.000 0.824 382 G HN 0.196 nan 8.290 nan 0.000 0.504 383 F N 2.392 122.309 119.950 -0.055 0.000 2.456 383 F HA 0.492 5.244 4.527 0.376 0.000 0.358 383 F C -0.993 174.788 175.800 -0.032 0.000 1.095 383 F CA -2.064 55.921 58.000 -0.025 0.000 1.216 383 F CB 0.971 39.974 39.000 0.005 0.000 1.125 383 F HN 0.030 nan 8.300 nan 0.000 0.549 384 P HA 0.137 nan 4.420 nan 0.000 0.268 384 P C 0.449 177.803 177.300 0.089 0.000 1.204 384 P CA 0.791 63.852 63.100 -0.065 0.000 0.768 384 P CB 0.837 32.422 31.700 -0.191 0.000 0.842 385 G N 1.655 110.491 108.800 0.060 0.000 2.189 385 G HA2 -0.306 3.879 3.960 0.375 0.000 0.267 385 G HA3 -0.306 3.879 3.960 0.375 0.000 0.267 385 G C 0.226 175.181 174.900 0.093 0.000 0.975 385 G CA 0.360 45.504 45.100 0.073 0.000 0.644 385 G HN 0.704 nan 8.290 nan 0.000 0.537 386 E N 0.802 121.079 120.200 0.127 0.000 2.417 386 E HA 0.353 4.928 4.350 0.375 0.000 0.261 386 E C 0.839 177.456 176.600 0.029 0.000 1.000 386 E CA -0.281 56.168 56.400 0.081 0.000 0.919 386 E CB 0.280 30.035 29.700 0.092 0.000 0.955 386 E HN 0.473 nan 8.360 nan 0.000 0.455 387 R N 2.652 123.153 120.500 0.002 0.000 2.536 387 R HA 0.230 4.795 4.340 0.375 0.000 0.279 387 R C 0.610 176.890 176.300 -0.034 0.000 1.001 387 R CA -0.636 55.455 56.100 -0.016 0.000 1.027 387 R CB 1.351 31.639 30.300 -0.020 0.000 1.096 387 R HN 0.409 nan 8.270 nan 0.000 0.502 388 V N 1.109 121.002 119.914 -0.035 0.000 3.125 388 V HA 0.151 4.496 4.120 0.375 0.000 0.249 388 V C 1.146 177.205 176.094 -0.058 0.000 1.113 388 V CA 1.178 63.453 62.300 -0.041 0.000 1.106 388 V CB -0.301 31.506 31.823 -0.027 0.000 0.768 388 V HN 1.174 nan 8.190 nan 0.000 0.468 389 G N 1.189 109.954 108.800 -0.059 0.000 2.593 389 G HA2 -0.247 3.938 3.960 0.375 0.000 0.237 389 G HA3 -0.247 3.938 3.960 0.375 0.000 0.237 389 G C -0.413 174.463 174.900 -0.040 0.000 1.312 389 G CA 0.252 45.312 45.100 -0.068 0.000 0.896 389 G HN 0.696 nan 8.290 nan 0.000 0.574 390 N N -1.546 117.136 118.700 -0.030 0.000 2.493 390 N HA 0.520 5.485 4.740 0.375 0.000 0.279 390 N C -1.508 174.019 175.510 0.027 0.000 1.082 390 N CA -0.558 52.492 53.050 -0.001 0.000 0.963 390 N CB 1.589 40.077 38.487 0.002 0.000 1.627 390 N HN 1.140 nan 8.380 nan 0.000 0.499 391 L N 4.964 126.220 121.223 0.056 0.000 2.356 391 L HA 0.704 5.269 4.340 0.375 0.000 0.264 391 L C -2.496 174.517 176.870 0.238 0.000 1.029 391 L CA -1.815 53.101 54.840 0.127 0.000 0.897 391 L CB 0.737 42.827 42.059 0.052 0.000 1.256 391 L HN 0.447 nan 8.230 nan 0.000 0.444 392 P HA 0.159 nan 4.420 nan 0.000 0.271 392 P C -0.779 176.575 177.300 0.090 0.000 1.226 392 P CA 0.046 63.169 63.100 0.039 0.000 0.765 392 P CB 0.414 32.031 31.700 -0.138 0.000 0.835 393 N N 2.291 120.915 118.700 -0.125 0.000 2.719 393 N HA 0.005 4.970 4.740 0.375 0.000 0.243 393 N C 0.801 175.934 175.510 -0.629 0.000 1.104 393 N CA -0.010 52.773 53.050 -0.446 0.000 0.981 393 N CB -0.406 37.818 38.487 -0.439 0.000 1.290 393 N HN 0.349 nan 8.380 nan 0.000 0.513 394 H N 3.203 121.712 119.070 -0.934 0.000 2.543 394 H HA -0.028 4.752 4.556 0.374 0.000 0.286 394 H C 0.626 175.283 175.328 -1.119 0.000 1.037 394 H CA 0.712 56.083 56.048 -1.128 0.000 1.250 394 H CB 0.566 29.424 29.762 -1.506 0.000 1.373 394 H HN 0.509 nan 8.280 nan 0.000 0.580 395 R N -0.821 119.005 120.500 -1.124 0.000 2.299 395 R HA -0.162 4.403 4.340 0.375 0.000 0.153 395 R C 0.028 176.114 176.300 -0.356 0.000 0.885 395 R CA 1.378 57.152 56.100 -0.544 0.000 1.883 395 R CB -1.155 28.971 30.300 -0.290 0.000 0.864 395 R HN 0.176 nan 8.270 nan 0.000 0.666 396 K N 0.064 120.219 120.400 -0.408 0.000 2.471 396 K HA 0.381 4.925 4.320 0.375 0.000 0.252 396 K C -0.719 175.805 176.600 -0.128 0.000 0.938 396 K CA -0.187 56.054 56.287 -0.076 0.000 0.796 396 K CB 1.476 33.956 32.500 -0.034 0.000 1.161 396 K HN 0.110 nan 8.250 nan 0.000 0.425 397 W N 3.977 125.267 121.300 -0.017 0.000 2.475 397 W HA 0.285 5.170 4.660 0.374 0.000 0.317 397 W C -2.093 174.392 176.519 -0.056 0.000 1.046 397 W CA -1.550 55.758 57.345 -0.061 0.000 1.215 397 W CB 1.695 31.127 29.460 -0.047 0.000 1.335 397 W HN 0.296 nan 8.180 nan 0.000 0.471 398 P HA 0.126 nan 4.420 nan 0.000 0.274 398 P C 0.972 178.305 177.300 0.055 0.000 1.260 398 P CA -0.029 63.101 63.100 0.050 0.000 0.793 398 P CB 1.271 32.974 31.700 0.006 0.000 1.048 399 K N 0.192 120.576 120.400 -0.026 0.000 2.032 399 K HA -0.188 4.357 4.320 0.375 0.000 0.209 399 K C 1.956 178.604 176.600 0.080 0.000 1.048 399 K CA 1.944 58.173 56.287 -0.096 0.000 0.927 399 K CB -0.719 31.554 32.500 -0.377 0.000 0.712 399 K HN 0.455 nan 8.250 nan 0.000 0.441 400 A N 1.222 124.024 122.820 -0.030 0.000 1.902 400 A HA -0.210 4.335 4.320 0.375 0.000 0.217 400 A C 1.881 179.408 177.584 -0.095 0.000 1.181 400 A CA 1.768 53.715 52.037 -0.150 0.000 0.623 400 A CB -0.362 18.280 19.000 -0.598 0.000 0.818 400 A HN 0.243 nan 8.150 nan 0.000 0.443 401 E N -0.801 119.364 120.200 -0.058 0.000 2.152 401 E HA -0.044 4.530 4.350 0.375 0.000 0.192 401 E C 2.102 178.731 176.600 0.048 0.000 0.983 401 E CA 1.422 57.812 56.400 -0.017 0.000 0.818 401 E CB -0.384 29.275 29.700 -0.067 0.000 0.758 401 E HN 0.574 nan 8.360 nan 0.000 0.467 402 T N 0.464 115.073 114.554 0.091 0.000 2.708 402 T HA -0.190 4.385 4.350 0.375 0.000 0.266 402 T C 1.941 176.608 174.700 -0.054 0.000 1.037 402 T CA 1.420 63.529 62.100 0.015 0.000 1.146 402 T CB -0.376 68.602 68.868 0.183 0.000 0.865 402 T HN 0.279 nan 8.240 nan 0.000 0.435 403 A N 1.838 124.685 122.820 0.044 0.000 1.877 403 A HA -0.128 4.416 4.320 0.375 0.000 0.216 403 A C 2.666 179.954 177.584 -0.494 0.000 1.186 403 A CA 2.373 54.355 52.037 -0.091 0.000 0.620 403 A CB -1.381 17.723 19.000 0.173 0.000 0.822 403 A HN 0.634 nan 8.150 nan 0.000 0.443 404 T N -1.651 112.602 114.554 -0.501 0.000 2.788 404 T HA -0.154 4.421 4.350 0.375 0.000 0.268 404 T C 1.782 176.121 174.700 -0.601 0.000 1.044 404 T CA 1.513 63.114 62.100 -0.831 0.000 1.139 404 T CB -0.549 68.159 68.868 -0.267 0.000 0.867 404 T HN 0.225 nan 8.240 nan 0.000 0.454 405 L N 2.029 123.075 121.223 -0.296 0.000 2.017 405 L HA 0.184 4.749 4.340 0.375 0.000 0.208 405 L C 2.905 179.637 176.870 -0.230 0.000 1.073 405 L CA 1.944 56.680 54.840 -0.173 0.000 0.745 405 L CB -1.305 40.675 42.059 -0.132 0.000 0.894 405 L HN 0.354 nan 8.230 nan 0.000 0.432 406 A N -0.593 122.056 122.820 -0.286 0.000 1.940 406 A HA -0.245 4.300 4.320 0.375 0.000 0.219 406 A C 1.890 179.386 177.584 -0.148 0.000 1.176 406 A CA 1.911 53.818 52.037 -0.216 0.000 0.631 406 A CB -1.194 17.673 19.000 -0.222 0.000 0.814 406 A HN 0.784 nan 8.150 nan 0.000 0.446 407 Y N -2.775 117.442 120.300 -0.138 0.000 2.532 407 Y HA 0.488 5.262 4.550 0.374 0.000 0.283 407 Y C 1.102 176.854 175.900 -0.246 0.000 1.181 407 Y CA -0.243 57.742 58.100 -0.191 0.000 1.256 407 Y CB -0.679 37.649 38.460 -0.221 0.000 1.112 407 Y HN 0.380 nan 8.280 nan 0.000 0.521 408 G N 0.252 108.964 108.800 -0.146 0.000 2.160 408 G HA2 -0.341 3.843 3.960 0.375 0.000 0.251 408 G HA3 -0.341 3.843 3.960 0.375 0.000 0.251 408 G C -0.137 174.839 174.900 0.127 0.000 1.008 408 G CA 0.529 45.613 45.100 -0.027 0.000 0.724 408 G HN 0.478 nan 8.290 nan 0.000 0.514 409 Y N -0.080 120.218 120.300 -0.005 0.000 2.555 409 Y HA 0.441 5.214 4.550 0.372 0.000 0.259 409 Y C 2.103 178.008 175.900 0.008 0.000 1.179 409 Y CA -0.448 57.683 58.100 0.053 0.000 1.230 409 Y CB 0.535 39.085 38.460 0.150 0.000 1.146 409 Y HN 0.284 nan 8.280 nan 0.000 0.526 410 G N 0.382 109.253 108.800 0.119 0.000 3.502 410 G HA2 0.438 4.623 3.960 0.375 0.000 0.267 410 G HA3 0.438 4.623 3.960 0.375 0.000 0.267 410 G C -0.009 174.978 174.900 0.146 0.000 1.090 410 G CA 0.000 45.169 45.100 0.115 0.000 0.795 410 G HN 0.232 nan 8.290 nan 0.000 0.535 411 L N -2.889 118.409 121.223 0.125 0.000 2.671 411 L HA 0.901 5.466 4.340 0.375 0.000 0.259 411 L C -1.071 175.837 176.870 0.063 0.000 1.021 411 L CA -1.078 53.817 54.840 0.091 0.000 0.871 411 L CB 2.020 44.118 42.059 0.064 0.000 1.472 411 L HN -0.043 nan 8.230 nan 0.000 0.410 412 S N 0.875 116.579 115.700 0.008 0.000 2.557 412 S HA 0.887 5.582 4.470 0.375 0.000 0.291 412 S C -0.589 173.927 174.600 -0.139 0.000 1.116 412 S CA -0.046 58.123 58.200 -0.052 0.000 0.992 412 S CB 1.600 64.781 63.200 -0.032 0.000 1.028 412 S HN 1.586 nan 8.310 nan 0.000 0.484 413 V N -0.213 119.524 119.914 -0.295 0.000 3.158 413 V HA 0.953 5.298 4.120 0.375 0.000 0.311 413 V C -0.063 175.645 176.094 -0.644 0.000 1.181 413 V CA -0.432 61.651 62.300 -0.362 0.000 1.054 413 V CB 1.199 32.858 31.823 -0.274 0.000 1.085 413 V HN 1.203 nan 8.190 nan 0.000 0.446 414 T N -1.817 112.475 114.554 -0.436 0.000 2.948 414 T HA 0.765 5.340 4.350 0.375 0.000 0.285 414 T C 1.157 175.736 174.700 -0.201 0.000 1.019 414 T CA -0.038 61.841 62.100 -0.368 0.000 1.013 414 T CB 1.530 70.308 68.868 -0.151 0.000 1.117 414 T HN 1.661 nan 8.240 nan 0.000 0.533 415 A N 0.807 123.670 122.820 0.071 0.000 1.933 415 A HA 0.033 4.578 4.320 0.375 0.000 0.218 415 A C 2.286 179.921 177.584 0.085 0.000 1.175 415 A CA 1.033 53.192 52.037 0.203 0.000 0.628 415 A CB -0.979 18.147 19.000 0.210 0.000 0.814 415 A HN 0.821 nan 8.150 nan 0.000 0.444 416 I N -0.223 120.360 120.570 0.020 0.000 2.179 416 I HA -0.275 4.120 4.170 0.375 0.000 0.242 416 I C 2.641 178.778 176.117 0.033 0.000 1.088 416 I CA 1.684 62.983 61.300 -0.001 0.000 1.357 416 I CB -1.336 36.624 38.000 -0.067 0.000 1.051 416 I HN 0.510 nan 8.210 nan 0.000 0.409 417 Q N -0.075 119.729 119.800 0.007 0.000 2.084 417 Q HA -0.221 4.344 4.340 0.375 0.000 0.202 417 Q C 2.261 178.290 176.000 0.049 0.000 0.978 417 Q CA 1.217 57.035 55.803 0.025 0.000 0.844 417 Q CB -0.162 28.546 28.738 -0.051 0.000 0.898 417 Q HN 0.313 nan 8.270 nan 0.000 0.426 418 L N 0.511 121.770 121.223 0.059 0.000 2.056 418 L HA -0.108 4.457 4.340 0.375 0.000 0.207 418 L C 2.134 179.143 176.870 0.231 0.000 1.078 418 L CA 1.997 56.924 54.840 0.145 0.000 0.749 418 L CB -0.732 41.432 42.059 0.176 0.000 0.901 418 L HN 0.114 nan 8.230 nan 0.000 0.433 419 A N -1.762 121.162 122.820 0.173 0.000 1.898 419 A HA -0.276 4.269 4.320 0.375 0.000 0.216 419 A C 2.389 180.125 177.584 0.252 0.000 1.181 419 A CA 1.699 53.853 52.037 0.195 0.000 0.620 419 A CB -1.088 17.991 19.000 0.133 0.000 0.819 419 A HN 0.712 nan 8.150 nan 0.000 0.442 420 H N -0.480 118.637 119.070 0.078 0.000 2.387 420 H HA -0.079 4.702 4.556 0.374 0.000 0.299 420 H C 2.293 177.647 175.328 0.043 0.000 1.090 420 H CA 1.094 57.167 56.048 0.041 0.000 1.332 420 H CB 0.044 29.801 29.762 -0.008 0.000 1.386 420 H HN 0.468 nan 8.280 nan 0.000 0.516 421 A N 0.420 123.241 122.820 0.002 0.000 1.902 421 A HA -0.200 4.345 4.320 0.375 0.000 0.217 421 A C 2.054 179.718 177.584 0.133 0.000 1.181 421 A CA 1.338 53.276 52.037 -0.165 0.000 0.623 421 A CB -1.072 17.681 19.000 -0.411 0.000 0.818 421 A HN 0.515 nan 8.150 nan 0.000 0.443 422 Y N -0.060 120.372 120.300 0.220 0.000 2.293 422 Y HA -0.054 4.724 4.550 0.380 0.000 0.291 422 Y C 2.860 178.819 175.900 0.099 0.000 1.137 422 Y CA 0.698 58.959 58.100 0.269 0.000 1.202 422 Y CB -0.466 38.171 38.460 0.295 0.000 0.990 422 Y HN 0.341 nan 8.280 nan 0.000 0.537 423 A N -0.054 122.884 122.820 0.195 0.000 1.902 423 A HA -0.152 4.393 4.320 0.375 0.000 0.217 423 A C 2.470 180.032 177.584 -0.036 0.000 1.181 423 A CA 1.819 53.903 52.037 0.079 0.000 0.623 423 A CB -1.241 17.841 19.000 0.137 0.000 0.818 423 A HN 0.393 nan 8.150 nan 0.000 0.443 424 A N -0.515 122.263 122.820 -0.070 0.000 1.883 424 A HA -0.071 4.474 4.320 0.375 0.000 0.217 424 A C 2.152 179.669 177.584 -0.111 0.000 1.186 424 A CA 1.823 53.794 52.037 -0.110 0.000 0.624 424 A CB -0.682 18.218 19.000 -0.166 0.000 0.822 424 A HN 0.653 nan 8.150 nan 0.000 0.444 425 L N -0.250 120.910 121.223 -0.105 0.000 2.017 425 L HA -0.078 4.487 4.340 0.375 0.000 0.208 425 L C 2.710 179.350 176.870 -0.382 0.000 1.073 425 L CA 2.329 57.050 54.840 -0.199 0.000 0.745 425 L CB -0.815 41.097 42.059 -0.245 0.000 0.894 425 L HN 0.347 nan 8.230 nan 0.000 0.432 426 A N -0.848 121.616 122.820 -0.593 0.000 1.969 426 A HA -0.201 4.344 4.320 0.375 0.000 0.218 426 A C 1.794 179.164 177.584 -0.356 0.000 1.169 426 A CA 1.482 53.020 52.037 -0.832 0.000 0.635 426 A CB -0.840 17.635 19.000 -0.874 0.000 0.810 426 A HN 0.562 nan 8.150 nan 0.000 0.445 427 N N 0.820 119.395 118.700 -0.207 0.000 2.484 427 N HA 0.094 5.059 4.740 0.375 0.000 0.245 427 N C -0.877 174.575 175.510 -0.097 0.000 1.184 427 N CA 0.159 53.142 53.050 -0.111 0.000 0.884 427 N CB -0.671 37.777 38.487 -0.064 0.000 1.182 427 N HN 0.231 nan 8.380 nan 0.000 0.493 428 D N -0.334 119.994 120.400 -0.120 0.000 2.708 428 D HA -0.187 4.677 4.640 0.375 0.000 0.236 428 D C 1.006 177.262 176.300 -0.073 0.000 1.146 428 D CA 1.440 55.388 54.000 -0.086 0.000 0.662 428 D CB -1.445 39.324 40.800 -0.052 0.000 1.059 428 D HN 0.582 nan 8.370 nan 0.000 0.428 429 G N -0.416 108.331 108.800 -0.088 0.000 2.159 429 G HA2 -0.387 3.798 3.960 0.375 0.000 0.256 429 G HA3 -0.387 3.798 3.960 0.375 0.000 0.256 429 G C 0.311 175.175 174.900 -0.061 0.000 0.977 429 G CA 0.601 45.660 45.100 -0.069 0.000 0.652 429 G HN 0.637 nan 8.290 nan 0.000 0.531 430 K N 0.961 121.325 120.400 -0.059 0.000 2.253 430 K HA 0.570 5.115 4.320 0.375 0.000 0.277 430 K C 0.082 176.650 176.600 -0.053 0.000 1.053 430 K CA -0.111 56.148 56.287 -0.046 0.000 0.892 430 K CB 0.848 33.329 32.500 -0.032 0.000 1.102 430 K HN 0.086 nan 8.250 nan 0.000 0.469 431 S N 3.531 119.195 115.700 -0.060 0.000 2.475 431 S HA 0.294 4.989 4.470 0.375 0.000 0.281 431 S C -0.628 173.982 174.600 0.016 0.000 1.198 431 S CA -0.728 57.430 58.200 -0.070 0.000 1.063 431 S CB 0.606 63.721 63.200 -0.141 0.000 0.972 431 S HN 0.389 nan 8.310 nan 0.000 0.486 432 V N 8.050 128.011 119.914 0.079 0.000 2.435 432 V HA 0.418 4.763 4.120 0.375 0.000 0.290 432 V C -2.145 174.055 176.094 0.176 0.000 1.030 432 V CA -2.115 60.241 62.300 0.094 0.000 0.881 432 V CB 1.218 33.078 31.823 0.061 0.000 0.983 432 V HN 0.731 nan 8.190 nan 0.000 0.445 433 P HA 0.070 nan 4.420 nan 0.000 0.265 433 P C -0.145 177.128 177.300 -0.046 0.000 1.187 433 P CA -0.003 63.128 63.100 0.051 0.000 0.766 433 P CB 0.392 32.103 31.700 0.018 0.000 0.820 434 L N 1.947 123.027 121.223 -0.237 0.000 2.485 434 L HA 0.167 4.732 4.340 0.375 0.000 0.275 434 L C 0.921 177.730 176.870 -0.102 0.000 1.207 434 L CA 0.947 55.626 54.840 -0.267 0.000 0.855 434 L CB 0.238 42.056 42.059 -0.402 0.000 1.114 434 L HN 0.402 nan 8.230 nan 0.000 0.485 435 S N 2.818 118.481 115.700 -0.061 0.000 2.548 435 S HA 0.433 5.128 4.470 0.375 0.000 0.276 435 S C 0.228 174.827 174.600 -0.001 0.000 1.129 435 S CA -0.725 57.469 58.200 -0.011 0.000 0.931 435 S CB 1.388 64.582 63.200 -0.010 0.000 1.068 435 S HN 0.585 nan 8.310 nan 0.000 0.480 436 M N 2.992 122.619 119.600 0.046 0.000 2.371 436 M HA 0.174 4.879 4.480 0.375 0.000 0.246 436 M C 0.520 176.801 176.300 -0.032 0.000 1.103 436 M CA 0.402 55.733 55.300 0.051 0.000 1.010 436 M CB -0.344 32.369 32.600 0.189 0.000 1.457 436 M HN 0.833 nan 8.290 nan 0.000 0.486 437 T N -1.783 112.724 114.554 -0.078 0.000 2.912 437 T HA 0.508 5.083 4.350 0.375 0.000 0.288 437 T C 0.035 174.676 174.700 -0.099 0.000 1.030 437 T CA -0.901 61.096 62.100 -0.171 0.000 1.020 437 T CB 2.267 70.946 68.868 -0.315 0.000 1.056 437 T HN 0.218 nan 8.240 nan 0.000 0.480 438 R N 1.383 121.825 120.500 -0.096 0.000 2.502 438 R HA 0.277 4.842 4.340 0.375 0.000 0.292 438 R C -0.840 175.429 176.300 -0.051 0.000 0.998 438 R CA -0.151 55.915 56.100 -0.056 0.000 1.056 438 R CB -0.069 30.204 30.300 -0.044 0.000 0.939 438 R HN 0.567 nan 8.270 nan 0.000 0.411 439 V N 6.199 126.094 119.914 -0.031 0.000 2.348 439 V HA 0.055 4.400 4.120 0.375 0.000 0.270 439 V C 0.301 176.386 176.094 -0.015 0.000 1.037 439 V CA -0.231 62.055 62.300 -0.023 0.000 0.872 439 V CB 1.332 33.147 31.823 -0.013 0.000 1.002 439 V HN 0.865 nan 8.190 nan 0.000 0.464 440 D N 3.103 123.494 120.400 -0.015 0.000 2.290 440 D HA 0.038 4.903 4.640 0.375 0.000 0.224 440 D C 1.197 177.495 176.300 -0.002 0.000 0.967 440 D CA 0.688 54.684 54.000 -0.006 0.000 0.893 440 D CB 0.384 41.181 40.800 -0.005 0.000 1.037 440 D HN 0.415 nan 8.370 nan 0.000 0.477 441 R N 1.570 122.068 120.500 -0.003 0.000 2.246 441 R HA 0.349 4.914 4.340 0.375 0.000 0.332 441 R C -0.980 175.320 176.300 -0.000 0.000 0.974 441 R CA -0.335 55.766 56.100 0.000 0.000 0.837 441 R CB 0.893 31.193 30.300 0.001 0.000 1.145 441 R HN -0.245 nan 8.270 nan 0.000 0.467 442 V N 6.980 126.895 119.914 0.003 0.000 2.529 442 V HA 0.128 4.473 4.120 0.375 0.000 0.292 442 V C -1.630 174.467 176.094 0.005 0.000 1.028 442 V CA -1.064 61.239 62.300 0.005 0.000 1.074 442 V CB 0.555 32.382 31.823 0.007 0.000 0.958 442 V HN 0.791 nan 8.190 nan 0.000 0.481 443 P HA 0.195 nan 4.420 nan 0.000 0.272 443 P C 0.442 177.747 177.300 0.008 0.000 1.240 443 P CA -0.425 62.679 63.100 0.007 0.000 0.791 443 P CB 0.606 32.311 31.700 0.008 0.000 0.978 444 D N -0.120 120.284 120.400 0.006 0.000 2.178 444 D HA 0.008 4.873 4.640 0.375 0.000 0.201 444 D C 1.310 177.613 176.300 0.005 0.000 0.980 444 D CA 1.801 55.803 54.000 0.005 0.000 0.842 444 D CB -0.563 40.239 40.800 0.003 0.000 0.948 444 D HN 0.649 nan 8.370 nan 0.000 0.472 445 G N -0.603 108.202 108.800 0.009 0.000 2.750 445 G HA2 -0.205 3.980 3.960 0.375 0.000 0.228 445 G HA3 -0.205 3.980 3.960 0.375 0.000 0.228 445 G C -0.498 174.402 174.900 0.001 0.000 1.367 445 G CA -0.207 44.899 45.100 0.010 0.000 0.871 445 G HN 0.242 nan 8.290 nan 0.000 0.560 446 V N -0.083 119.827 119.914 -0.006 0.000 2.709 446 V HA 0.584 4.929 4.120 0.375 0.000 0.308 446 V C 0.157 176.237 176.094 -0.024 0.000 1.062 446 V CA -0.466 61.825 62.300 -0.014 0.000 0.901 446 V CB 1.862 33.676 31.823 -0.015 0.000 1.003 446 V HN 0.940 nan 8.190 nan 0.000 0.425 447 Q N 2.345 122.132 119.800 -0.021 0.000 2.402 447 Q HA 0.239 4.804 4.340 0.375 0.000 0.238 447 Q C 0.544 176.526 176.000 -0.030 0.000 1.126 447 Q CA 0.091 55.878 55.803 -0.026 0.000 0.904 447 Q CB 1.042 29.768 28.738 -0.019 0.000 1.357 447 Q HN 0.804 nan 8.270 nan 0.000 0.491 448 V N 1.775 121.664 119.914 -0.043 0.000 2.878 448 V HA 0.331 4.676 4.120 0.375 0.000 0.250 448 V C 0.655 176.725 176.094 -0.039 0.000 1.075 448 V CA 0.598 62.869 62.300 -0.049 0.000 1.096 448 V CB -0.052 31.724 31.823 -0.077 0.000 0.724 448 V HN 0.543 nan 8.190 nan 0.000 0.467 449 I N 1.837 122.386 120.570 -0.035 0.000 2.533 449 I HA 0.408 4.803 4.170 0.375 0.000 0.290 449 I C 0.232 176.332 176.117 -0.028 0.000 1.056 449 I CA -0.597 60.687 61.300 -0.027 0.000 1.057 449 I CB 2.298 40.283 38.000 -0.025 0.000 1.240 449 I HN 0.259 nan 8.210 nan 0.000 0.423 450 S N 5.513 121.200 115.700 -0.021 0.000 2.558 450 S HA 0.118 4.813 4.470 0.375 0.000 0.288 450 S C -1.896 172.690 174.600 -0.024 0.000 1.318 450 S CA -0.663 57.526 58.200 -0.018 0.000 1.056 450 S CB 0.626 63.819 63.200 -0.011 0.000 0.853 450 S HN 0.425 nan 8.310 nan 0.000 0.505 451 P HA -0.134 nan 4.420 nan 0.000 0.217 451 P C 1.412 178.698 177.300 -0.023 0.000 1.148 451 P CA 1.455 64.540 63.100 -0.025 0.000 0.828 451 P CB 0.063 31.752 31.700 -0.019 0.000 0.783 452 E N -0.335 119.856 120.200 -0.016 0.000 2.031 452 E HA -0.160 4.415 4.350 0.375 0.000 0.193 452 E C 1.841 178.431 176.600 -0.016 0.000 0.994 452 E CA 1.427 57.820 56.400 -0.012 0.000 0.800 452 E CB -0.642 29.055 29.700 -0.006 0.000 0.752 452 E HN -0.104 nan 8.360 nan 0.000 0.447 453 V N 1.220 121.122 119.914 -0.019 0.000 2.287 453 V HA -0.299 4.046 4.120 0.375 0.000 0.248 453 V C 2.458 178.526 176.094 -0.044 0.000 1.053 453 V CA 1.938 64.222 62.300 -0.026 0.000 1.027 453 V CB -0.943 30.865 31.823 -0.024 0.000 0.646 453 V HN 0.514 nan 8.190 nan 0.000 0.447 454 A N -0.592 122.197 122.820 -0.052 0.000 1.883 454 A HA -0.275 4.270 4.320 0.375 0.000 0.217 454 A C 2.580 180.128 177.584 -0.061 0.000 1.186 454 A CA 2.467 54.459 52.037 -0.075 0.000 0.624 454 A CB -0.933 18.017 19.000 -0.082 0.000 0.822 454 A HN 0.507 nan 8.150 nan 0.000 0.444 455 S N -1.112 114.564 115.700 -0.038 0.000 2.368 455 S HA -0.159 4.536 4.470 0.375 0.000 0.225 455 S C 2.076 176.674 174.600 -0.004 0.000 1.030 455 S CA 2.297 60.487 58.200 -0.016 0.000 0.999 455 S CB -0.697 62.497 63.200 -0.010 0.000 0.844 455 S HN 0.624 nan 8.310 nan 0.000 0.459 456 T N 1.780 116.327 114.554 -0.013 0.000 2.684 456 T HA -0.077 4.498 4.350 0.375 0.000 0.267 456 T C 1.852 176.542 174.700 -0.016 0.000 1.036 456 T CA 1.673 63.767 62.100 -0.011 0.000 1.148 456 T CB -0.584 68.277 68.868 -0.011 0.000 0.863 456 T HN 0.299 nan 8.240 nan 0.000 0.436 457 V N 1.473 121.365 119.914 -0.038 0.000 2.407 457 V HA -0.216 4.129 4.120 0.375 0.000 0.248 457 V C 2.600 178.699 176.094 0.008 0.000 1.055 457 V CA 1.609 63.873 62.300 -0.060 0.000 1.049 457 V CB -0.780 30.960 31.823 -0.139 0.000 0.662 457 V HN 0.496 nan 8.190 nan 0.000 0.455 458 Q N 0.252 120.095 119.800 0.072 0.000 2.061 458 Q HA -0.179 4.386 4.340 0.375 0.000 0.204 458 Q C 2.423 178.514 176.000 0.151 0.000 0.984 458 Q CA 1.922 57.877 55.803 0.254 0.000 0.846 458 Q CB -0.635 28.223 28.738 0.200 0.000 0.902 458 Q HN 0.718 nan 8.270 nan 0.000 0.421 459 G N 0.405 109.245 108.800 0.067 0.000 2.418 459 G HA2 -0.250 3.935 3.960 0.375 0.000 0.217 459 G HA3 -0.250 3.935 3.960 0.375 0.000 0.217 459 G C 1.355 176.256 174.900 0.002 0.000 1.158 459 G CA 0.837 45.952 45.100 0.025 0.000 0.771 459 G HN 0.192 nan 8.290 nan 0.000 0.545 460 M N -0.099 119.497 119.600 -0.007 0.000 2.117 460 M HA 0.066 4.771 4.480 0.375 0.000 0.262 460 M C 2.530 178.807 176.300 -0.038 0.000 1.065 460 M CA 1.130 56.413 55.300 -0.028 0.000 1.114 460 M CB -0.368 32.204 32.600 -0.047 0.000 1.361 460 M HN 0.130 nan 8.290 nan 0.000 0.408 461 L N -0.438 120.762 121.223 -0.039 0.000 2.141 461 L HA -0.196 4.369 4.340 0.375 0.000 0.209 461 L C 2.618 179.435 176.870 -0.089 0.000 1.094 461 L CA 1.085 55.874 54.840 -0.084 0.000 0.763 461 L CB -0.684 41.303 42.059 -0.120 0.000 0.908 461 L HN 0.444 nan 8.230 nan 0.000 0.437 462 Q N -0.211 119.561 119.800 -0.047 0.000 2.084 462 Q HA -0.230 4.335 4.340 0.375 0.000 0.202 462 Q C 2.232 178.227 176.000 -0.009 0.000 0.978 462 Q CA 1.299 57.087 55.803 -0.024 0.000 0.844 462 Q CB 0.156 28.888 28.738 -0.010 0.000 0.898 462 Q HN 0.443 nan 8.270 nan 0.000 0.426 463 Q N -0.289 119.502 119.800 -0.015 0.000 2.167 463 Q HA -0.095 4.470 4.340 0.375 0.000 0.202 463 Q C 2.231 178.232 176.000 0.002 0.000 0.970 463 Q CA 1.051 56.850 55.803 -0.006 0.000 0.855 463 Q CB -0.306 28.424 28.738 -0.012 0.000 0.911 463 Q HN 0.295 nan 8.270 nan 0.000 0.438 464 V N 0.312 120.218 119.914 -0.012 0.000 2.392 464 V HA -0.210 4.135 4.120 0.375 0.000 0.249 464 V C 2.350 178.460 176.094 0.028 0.000 1.059 464 V CA 1.458 63.755 62.300 -0.005 0.000 1.051 464 V CB -0.503 31.299 31.823 -0.035 0.000 0.658 464 V HN 0.104 nan 8.190 nan 0.000 0.455 465 V N -0.527 119.407 119.914 0.034 0.000 2.446 465 V HA -0.091 4.254 4.120 0.375 0.000 0.244 465 V C 2.236 178.379 176.094 0.083 0.000 1.039 465 V CA 1.630 63.966 62.300 0.059 0.000 1.045 465 V CB -0.324 31.535 31.823 0.061 0.000 0.681 465 V HN 0.592 nan 8.190 nan 0.000 0.459 466 E N 0.384 120.630 120.200 0.076 0.000 2.276 466 E HA 0.241 4.815 4.350 0.375 0.000 0.193 466 E C 1.072 177.710 176.600 0.064 0.000 0.983 466 E CA 0.506 56.959 56.400 0.087 0.000 0.861 466 E CB 0.133 29.891 29.700 0.097 0.000 0.817 466 E HN 0.542 nan 8.360 nan 0.000 0.485 467 A N 1.771 124.617 122.820 0.043 0.000 2.366 467 A HA 0.012 4.557 4.320 0.375 0.000 0.249 467 A C 0.434 178.035 177.584 0.029 0.000 1.084 467 A CA -0.284 51.770 52.037 0.027 0.000 0.794 467 A CB 0.390 19.398 19.000 0.014 0.000 1.034 467 A HN 0.043 nan 8.150 nan 0.000 0.491 468 Q N -0.108 119.699 119.800 0.011 0.000 2.286 468 Q HA 0.267 4.832 4.340 0.375 0.000 0.290 468 Q C 1.184 177.189 176.000 0.008 0.000 1.049 468 Q CA 1.622 57.423 55.803 -0.002 0.000 0.923 468 Q CB 0.395 29.125 28.738 -0.014 0.000 1.183 468 Q HN 1.751 nan 8.270 nan 0.000 0.383 469 G N 2.809 111.618 108.800 0.014 0.000 2.179 469 G HA2 -0.260 3.925 3.960 0.375 0.000 0.260 469 G HA3 -0.260 3.925 3.960 0.375 0.000 0.260 469 G C 0.434 175.369 174.900 0.058 0.000 0.977 469 G CA 0.139 45.256 45.100 0.028 0.000 0.641 469 G HN 0.909 nan 8.290 nan 0.000 0.533 470 G N -0.943 107.905 108.800 0.080 0.000 2.535 470 G HA2 0.527 4.712 3.960 0.375 0.000 0.282 470 G HA3 0.527 4.712 3.960 0.375 0.000 0.282 470 G C 0.590 175.564 174.900 0.125 0.000 1.350 470 G CA 0.190 45.340 45.100 0.083 0.000 1.039 470 G HN 0.946 nan 8.290 nan 0.000 0.509 471 V N 1.748 121.700 119.914 0.064 0.000 2.055 471 V HA 0.059 4.404 4.120 0.375 0.000 0.248 471 V C 1.220 177.272 176.094 -0.070 0.000 1.476 471 V CA 0.042 62.325 62.300 -0.028 0.000 1.417 471 V CB -1.580 30.254 31.823 0.017 0.000 1.465 471 V HN 0.621 nan 8.190 nan 0.000 0.502 472 F N 1.397 121.322 119.950 -0.041 0.000 2.333 472 F HA -0.049 4.706 4.527 0.381 0.000 0.300 472 F C 1.987 177.754 175.800 -0.056 0.000 1.083 472 F CA 0.897 58.875 58.000 -0.037 0.000 1.395 472 F CB -0.431 38.553 39.000 -0.027 0.000 1.056 472 F HN 0.177 nan 8.300 nan 0.000 0.529 473 R N 0.680 120.705 120.500 -0.791 0.000 2.285 473 R HA 0.110 4.675 4.340 0.375 0.000 0.213 473 R C 2.085 178.194 176.300 -0.319 0.000 1.068 473 R CA 0.662 56.434 56.100 -0.547 0.000 1.004 473 R CB -0.379 29.548 30.300 -0.623 0.000 0.873 473 R HN 0.482 nan 8.270 nan 0.000 0.467 474 A N 0.444 123.066 122.820 -0.329 0.000 2.195 474 A HA 0.030 4.575 4.320 0.375 0.000 0.210 474 A C 0.511 178.087 177.584 -0.013 0.000 1.165 474 A CA -0.116 51.723 52.037 -0.329 0.000 0.806 474 A CB 0.187 18.687 19.000 -0.832 0.000 0.847 474 A HN 0.230 nan 8.150 nan 0.000 0.482 475 Q N -0.029 119.779 119.800 0.013 0.000 2.349 475 Q HA 0.299 4.864 4.340 0.375 0.000 0.287 475 Q C -0.943 175.106 176.000 0.082 0.000 1.044 475 Q CA 0.223 56.080 55.803 0.090 0.000 0.918 475 Q CB 1.076 29.878 28.738 0.107 0.000 1.242 475 Q HN 0.189 nan 8.270 nan 0.000 0.405 476 V N 5.312 125.290 119.914 0.107 0.000 2.313 476 V HA 0.259 4.604 4.120 0.375 0.000 0.278 476 V C -2.228 173.940 176.094 0.124 0.000 1.017 476 V CA -2.075 60.278 62.300 0.089 0.000 0.823 476 V CB 1.123 32.982 31.823 0.060 0.000 1.010 476 V HN 0.688 nan 8.190 nan 0.000 0.443 477 P HA 0.270 nan 4.420 nan 0.000 0.263 477 P C 1.035 178.362 177.300 0.045 0.000 1.195 477 P CA 1.191 64.320 63.100 0.049 0.000 0.762 477 P CB 0.698 32.414 31.700 0.028 0.000 0.799 478 G N 1.289 110.046 108.800 -0.071 0.000 2.213 478 G HA2 -0.217 3.968 3.960 0.375 0.000 0.236 478 G HA3 -0.217 3.968 3.960 0.375 0.000 0.236 478 G C -0.337 174.263 174.900 -0.500 0.000 0.991 478 G CA -0.374 44.557 45.100 -0.282 0.000 0.629 478 G HN 0.479 nan 8.290 nan 0.000 0.517 479 Y N -0.046 120.197 120.300 -0.095 0.000 2.605 479 Y HA 0.743 5.518 4.550 0.375 0.000 0.343 479 Y C 0.249 176.078 175.900 -0.118 0.000 1.036 479 Y CA -1.198 56.847 58.100 -0.091 0.000 1.065 479 Y CB 1.263 39.718 38.460 -0.009 0.000 1.288 479 Y HN 0.104 nan 8.280 nan 0.000 0.481 480 H N 0.878 120.088 119.070 0.233 0.000 2.489 480 H HA 0.746 5.526 4.556 0.374 0.000 0.322 480 H C -0.701 174.731 175.328 0.175 0.000 1.091 480 H CA -0.447 55.698 56.048 0.161 0.000 1.291 480 H CB 1.396 31.235 29.762 0.127 0.000 1.436 480 H HN 0.778 nan 8.280 nan 0.000 0.480 481 A N 1.959 124.942 122.820 0.271 0.000 2.423 481 A HA 0.838 5.383 4.320 0.375 0.000 0.304 481 A C -0.956 176.678 177.584 0.084 0.000 1.104 481 A CA -0.308 51.860 52.037 0.218 0.000 0.757 481 A CB 1.625 20.816 19.000 0.319 0.000 1.313 481 A HN 0.750 nan 8.150 nan 0.000 0.423 482 A N -0.301 122.451 122.820 -0.113 0.000 2.498 482 A HA 0.998 5.543 4.320 0.375 0.000 0.298 482 A C -0.059 177.215 177.584 -0.515 0.000 1.075 482 A CA -0.033 51.782 52.037 -0.371 0.000 0.714 482 A CB 1.602 20.186 19.000 -0.693 0.000 1.299 482 A HN 2.656 nan 8.150 nan 0.000 0.407 483 G N -0.071 108.499 108.800 -0.385 0.000 2.315 483 G HA2 0.546 4.731 3.960 0.375 0.000 0.294 483 G HA3 0.546 4.731 3.960 0.375 0.000 0.294 483 G C -1.831 172.768 174.900 -0.502 0.000 1.300 483 G CA -0.329 44.444 45.100 -0.544 0.000 0.843 483 G HN 1.072 nan 8.290 nan 0.000 0.527 484 K N 0.022 119.896 120.400 -0.877 0.000 2.535 484 K HA 0.688 5.233 4.320 0.375 0.000 0.251 484 K C 0.111 176.305 176.600 -0.677 0.000 0.942 484 K CA -0.075 55.908 56.287 -0.506 0.000 0.798 484 K CB 1.692 34.070 32.500 -0.203 0.000 1.267 484 K HN 1.077 nan 8.250 nan 0.000 0.434 485 S N 1.291 116.842 115.700 -0.249 0.000 2.652 485 S HA 0.917 5.612 4.470 0.375 0.000 0.270 485 S C 0.265 174.839 174.600 -0.043 0.000 1.243 485 S CA -0.175 57.997 58.200 -0.047 0.000 0.999 485 S CB 1.509 64.808 63.200 0.165 0.000 0.973 485 S HN 0.866 nan 8.310 nan 0.000 0.544 486 G N -0.384 108.418 108.800 0.004 0.000 2.576 486 G HA2 0.529 4.714 3.960 0.375 0.000 0.290 486 G HA3 0.529 4.714 3.960 0.375 0.000 0.290 486 G C -1.547 173.389 174.900 0.060 0.000 1.442 486 G CA -0.776 44.342 45.100 0.028 0.000 0.792 486 G HN 0.730 nan 8.290 nan 0.000 0.491 487 T N 1.011 115.624 114.554 0.097 0.000 2.788 487 T HA 0.669 5.244 4.350 0.375 0.000 0.296 487 T C 0.526 175.384 174.700 0.263 0.000 1.009 487 T CA 0.225 62.402 62.100 0.130 0.000 0.949 487 T CB 1.146 70.055 68.868 0.069 0.000 0.946 487 T HN 1.035 nan 8.240 nan 0.000 0.453 488 A N 3.822 126.749 122.820 0.178 0.000 2.304 488 A HA 0.788 5.333 4.320 0.375 0.000 0.271 488 A C 0.305 178.046 177.584 0.261 0.000 1.091 488 A CA -0.583 51.583 52.037 0.216 0.000 0.812 488 A CB 0.591 19.490 19.000 -0.169 0.000 1.056 488 A HN 0.788 nan 8.150 nan 0.000 0.489 489 R N 0.276 120.904 120.500 0.214 0.000 2.686 489 R HA 0.590 5.155 4.340 0.375 0.000 0.283 489 R C -0.753 175.522 176.300 -0.041 0.000 0.978 489 R CA -0.520 55.555 56.100 -0.042 0.000 0.897 489 R CB 1.580 31.718 30.300 -0.270 0.000 1.192 489 R HN 0.873 nan 8.270 nan 0.000 0.457 502 A N 1.921 124.417 122.820 -0.541 0.000 2.325 502 A HA 0.850 5.395 4.320 0.375 0.000 0.333 502 A C -1.387 175.796 177.584 -0.668 0.000 1.155 502 A CA -0.304 51.468 52.037 -0.441 0.000 0.814 502 A CB 0.834 19.705 19.000 -0.215 0.000 1.206 502 A HN 0.547 nan 8.150 nan 0.000 0.482 503 Y N 0.196 120.439 120.300 -0.096 0.000 2.562 503 Y HA 0.745 5.511 4.550 0.361 0.000 0.343 503 Y C 0.251 176.081 175.900 -0.117 0.000 1.025 503 Y CA -0.715 57.326 58.100 -0.099 0.000 1.082 503 Y CB 2.303 40.696 38.460 -0.111 0.000 1.264 503 Y HN 0.725 nan 8.280 nan 0.000 0.478 504 R N 0.091 120.621 120.500 0.051 0.000 2.673 504 R HA 0.498 5.063 4.340 0.375 0.000 0.281 504 R C -1.183 175.121 176.300 0.006 0.000 0.991 504 R CA -0.812 55.262 56.100 -0.044 0.000 0.896 504 R CB 2.156 32.299 30.300 -0.262 0.000 1.201 504 R HN 0.572 nan 8.270 nan 0.000 0.457 505 S N 2.953 118.697 115.700 0.073 0.000 2.475 505 S HA 0.572 5.266 4.470 0.375 0.000 0.281 505 S C -0.544 174.060 174.600 0.006 0.000 1.198 505 S CA -0.551 57.697 58.200 0.080 0.000 1.063 505 S CB 0.171 63.461 63.200 0.149 0.000 0.972 505 S HN 0.411 nan 8.310 nan 0.000 0.486 506 L N 4.449 125.675 121.223 0.004 0.000 2.354 506 L HA 0.706 5.271 4.340 0.375 0.000 0.269 506 L C -0.994 175.905 176.870 0.048 0.000 1.005 506 L CA -0.925 53.908 54.840 -0.012 0.000 0.819 506 L CB 1.818 43.844 42.059 -0.055 0.000 1.311 506 L HN 0.693 nan 8.230 nan 0.000 0.423 507 F N 1.735 121.617 119.950 -0.113 0.000 2.562 507 F HA 0.742 5.491 4.527 0.370 0.000 0.319 507 F C -0.691 174.962 175.800 -0.245 0.000 1.154 507 F CA -0.439 57.446 58.000 -0.192 0.000 0.931 507 F CB 1.645 40.519 39.000 -0.210 0.000 1.198 507 F HN 0.446 nan 8.300 nan 0.000 0.444 508 A N 3.941 126.169 122.820 -0.986 0.000 2.343 508 A HA 0.950 5.495 4.320 0.375 0.000 0.316 508 A C -0.471 176.407 177.584 -1.177 0.000 1.104 508 A CA 0.022 51.480 52.037 -0.965 0.000 0.768 508 A CB 1.109 19.291 19.000 -1.364 0.000 1.213 508 A HN 1.300 nan 8.150 nan 0.000 0.456 509 G N 0.170 108.652 108.800 -0.529 0.000 2.554 509 G HA2 0.798 4.983 3.960 0.375 0.000 0.306 509 G HA3 0.798 4.983 3.960 0.375 0.000 0.306 509 G C -1.212 173.892 174.900 0.341 0.000 1.320 509 G CA -0.007 44.931 45.100 -0.269 0.000 0.800 509 G HN 1.706 nan 8.290 nan 0.000 0.481 510 F N -2.431 117.762 119.950 0.406 0.000 2.713 510 F HA 0.947 5.699 4.527 0.376 0.000 0.311 510 F C -0.310 175.683 175.800 0.322 0.000 1.141 510 F CA -1.104 57.106 58.000 0.350 0.000 0.939 510 F CB 1.374 40.517 39.000 0.240 0.000 1.325 510 F HN 1.440 nan 8.300 nan 0.000 0.453 511 A N 0.473 123.550 122.820 0.428 0.000 2.586 511 A HA 0.869 5.414 4.320 0.375 0.000 0.290 511 A C -3.379 174.309 177.584 0.174 0.000 1.086 511 A CA -1.881 50.313 52.037 0.263 0.000 0.665 511 A CB 1.225 20.283 19.000 0.098 0.000 1.279 511 A HN 0.498 nan 8.150 nan 0.000 0.423 512 P HA 0.310 nan 4.420 nan 0.000 0.268 512 P C 0.923 178.399 177.300 0.292 0.000 1.204 512 P CA 0.731 63.971 63.100 0.233 0.000 0.768 512 P CB 0.971 32.841 31.700 0.283 0.000 0.842 513 A N 3.603 126.609 122.820 0.310 0.000 1.948 513 A HA -0.218 4.327 4.320 0.375 0.000 0.220 513 A C 1.927 179.670 177.584 0.265 0.000 1.177 513 A CA 2.632 54.852 52.037 0.306 0.000 0.636 513 A CB -1.875 17.247 19.000 0.205 0.000 0.815 513 A HN 0.606 nan 8.150 nan 0.000 0.449 514 T N -4.096 110.589 114.554 0.218 0.000 3.088 514 T HA 0.112 4.687 4.350 0.375 0.000 0.259 514 T C 0.301 175.081 174.700 0.133 0.000 1.122 514 T CA 1.124 63.313 62.100 0.149 0.000 1.095 514 T CB 0.024 68.969 68.868 0.128 0.000 0.930 514 T HN 0.307 nan 8.240 nan 0.000 0.508 515 D N 1.414 121.906 120.400 0.153 0.000 2.934 515 D HA 0.332 5.197 4.640 0.375 0.000 0.249 515 D C -3.196 173.176 176.300 0.120 0.000 1.293 515 D CA -1.870 52.197 54.000 0.112 0.000 0.812 515 D CB 1.082 41.943 40.800 0.102 0.000 1.439 515 D HN 0.067 nan 8.370 nan 0.000 0.555 516 P HA 0.173 nan 4.420 nan 0.000 0.265 516 P C 0.606 177.954 177.300 0.080 0.000 1.193 516 P CA -0.123 63.057 63.100 0.133 0.000 0.765 516 P CB 0.983 32.721 31.700 0.064 0.000 0.823 517 R N 2.050 122.606 120.500 0.094 0.000 2.350 517 R HA 0.358 4.922 4.340 0.375 0.000 0.199 517 R C 0.512 176.849 176.300 0.062 0.000 0.876 517 R CA 0.466 56.602 56.100 0.059 0.000 1.062 517 R CB 0.426 30.752 30.300 0.043 0.000 1.263 517 R HN 0.438 nan 8.270 nan 0.000 0.641 518 I N 0.711 121.336 120.570 0.091 0.000 2.545 518 I HA 0.466 4.861 4.170 0.375 0.000 0.292 518 I C -0.691 175.546 176.117 0.201 0.000 1.040 518 I CA -1.081 60.278 61.300 0.097 0.000 1.068 518 I CB 2.229 40.245 38.000 0.027 0.000 1.251 518 I HN -0.084 nan 8.210 nan 0.000 0.424 519 A N 7.068 130.013 122.820 0.209 0.000 2.355 519 A HA 0.948 5.493 4.320 0.375 0.000 0.324 519 A C -0.806 176.922 177.584 0.239 0.000 1.117 519 A CA -0.598 51.625 52.037 0.310 0.000 0.785 519 A CB 1.957 21.137 19.000 0.300 0.000 1.254 519 A HN 0.806 nan 8.150 nan 0.000 0.453 520 M N 2.401 122.174 119.600 0.289 0.000 2.421 520 M HA 0.576 5.281 4.480 0.375 0.000 0.287 520 M C -2.243 174.178 176.300 0.200 0.000 1.183 520 M CA -0.468 54.972 55.300 0.233 0.000 0.916 520 M CB 2.095 34.837 32.600 0.236 0.000 1.701 520 M HN 0.432 nan 8.290 nan 0.000 0.470 521 V N 4.456 124.448 119.914 0.129 0.000 2.487 521 V HA 0.607 4.952 4.120 0.375 0.000 0.298 521 V C -0.915 175.241 176.094 0.102 0.000 1.028 521 V CA -0.654 61.690 62.300 0.074 0.000 0.860 521 V CB 2.070 33.920 31.823 0.046 0.000 0.991 521 V HN 0.682 nan 8.190 nan 0.000 0.427 522 V N 5.642 125.622 119.914 0.109 0.000 2.409 522 V HA 0.553 4.898 4.120 0.375 0.000 0.291 522 V C -0.394 175.722 176.094 0.036 0.000 1.020 522 V CA -0.576 61.776 62.300 0.087 0.000 0.848 522 V CB 1.891 33.787 31.823 0.121 0.000 0.990 522 V HN 0.586 nan 8.190 nan 0.000 0.430 523 V N 6.559 126.477 119.914 0.006 0.000 2.444 523 V HA 0.542 4.887 4.120 0.375 0.000 0.294 523 V C -0.372 175.706 176.094 -0.026 0.000 1.022 523 V CA -0.361 61.906 62.300 -0.054 0.000 0.850 523 V CB 1.833 33.599 31.823 -0.094 0.000 0.992 523 V HN 0.712 nan 8.190 nan 0.000 0.426 524 I N 3.616 124.182 120.570 -0.008 0.000 2.410 524 I HA 0.383 4.778 4.170 0.375 0.000 0.286 524 I C -0.690 175.487 176.117 0.100 0.000 1.009 524 I CA -0.614 60.716 61.300 0.051 0.000 1.111 524 I CB 1.879 39.905 38.000 0.043 0.000 1.262 524 I HN 0.525 nan 8.210 nan 0.000 0.443 525 D N 5.844 126.282 120.400 0.063 0.000 2.425 525 D HA 0.039 4.903 4.640 0.375 0.000 0.247 525 D C 0.120 176.425 176.300 0.009 0.000 1.147 525 D CA 0.214 54.225 54.000 0.019 0.000 0.879 525 D CB 0.880 41.676 40.800 -0.007 0.000 1.179 525 D HN 0.445 nan 8.370 nan 0.000 0.456 526 E N 2.795 122.919 120.200 -0.126 0.000 2.152 526 E HA 0.202 4.777 4.350 0.375 0.000 0.285 526 E C -2.158 174.252 176.600 -0.317 0.000 1.043 526 E CA -1.800 54.318 56.400 -0.470 0.000 0.839 526 E CB 0.678 30.152 29.700 -0.376 0.000 1.069 526 E HN 0.179 nan 8.360 nan 0.000 0.399 527 P HA 0.097 nan 4.420 nan 0.000 0.275 527 P C 0.547 177.753 177.300 -0.156 0.000 1.266 527 P CA -0.436 62.560 63.100 -0.172 0.000 0.793 527 P CB 0.633 32.266 31.700 -0.112 0.000 1.074 528 S N -1.076 114.570 115.700 -0.089 0.000 2.337 528 S HA -0.285 4.410 4.470 0.375 0.000 0.399 528 S C 0.701 175.263 174.600 -0.064 0.000 1.134 528 S CA 1.800 59.963 58.200 -0.061 0.000 2.090 528 S CB -1.362 61.812 63.200 -0.042 0.000 1.665 528 S HN 0.543 nan 8.310 nan 0.000 0.502 529 K N 1.512 121.866 120.400 -0.076 0.000 2.118 529 K HA 0.640 5.185 4.320 0.375 0.000 0.267 529 K C 0.545 177.064 176.600 -0.135 0.000 0.991 529 K CA -0.081 56.162 56.287 -0.074 0.000 0.916 529 K CB 1.208 33.679 32.500 -0.048 0.000 1.041 529 K HN 0.396 nan 8.250 nan 0.000 0.455 530 A N 0.814 123.556 122.820 -0.130 0.000 2.404 530 A HA 0.450 4.995 4.320 0.375 0.000 0.258 530 A C 1.172 178.656 177.584 -0.166 0.000 1.644 530 A CA 0.884 52.799 52.037 -0.203 0.000 0.847 530 A CB -0.871 17.986 19.000 -0.238 0.000 1.473 530 A HN 0.920 nan 8.150 nan 0.000 0.602 531 G N -3.801 104.869 108.800 -0.215 0.000 2.213 531 G HA2 -0.196 3.989 3.960 0.375 0.000 0.226 531 G HA3 -0.196 3.989 3.960 0.375 0.000 0.226 531 G C 0.116 174.971 174.900 -0.075 0.000 0.992 531 G CA 0.249 45.276 45.100 -0.122 0.000 0.632 531 G HN 0.638 nan 8.290 nan 0.000 0.511 532 Y N -0.078 120.025 120.300 -0.329 0.000 2.402 532 Y HA 0.528 5.068 4.550 -0.016 0.000 0.333 532 Y C 0.165 175.804 175.900 -0.435 0.000 1.076 532 Y CA -0.819 57.138 58.100 -0.239 0.000 1.299 532 Y CB 0.427 38.802 38.460 -0.141 0.000 1.197 532 Y HN 0.045 nan 8.280 nan 0.000 0.517 533 F N 0.911 120.899 119.950 0.064 0.000 2.467 533 F HA 0.305 5.062 4.527 0.382 0.000 0.336 533 F C 1.195 176.986 175.800 -0.015 0.000 1.123 533 F CA -0.816 57.191 58.000 0.011 0.000 0.964 533 F CB 1.727 40.717 39.000 -0.016 0.000 1.136 533 F HN 0.638 nan 8.300 nan 0.000 0.447 534 G N 1.990 110.887 108.800 0.162 0.000 2.469 534 G HA2 -0.247 3.938 3.960 0.375 0.000 0.220 534 G HA3 -0.247 3.938 3.960 0.375 0.000 0.220 534 G C 1.751 176.703 174.900 0.087 0.000 1.136 534 G CA 0.996 46.158 45.100 0.104 0.000 0.759 534 G HN 0.900 nan 8.290 nan 0.000 0.562 535 G N -0.214 108.639 108.800 0.088 0.000 2.509 535 G HA2 0.057 4.242 3.960 0.375 0.000 0.218 535 G HA3 0.057 4.242 3.960 0.375 0.000 0.218 535 G C 1.502 176.334 174.900 -0.115 0.000 1.124 535 G CA 0.610 45.701 45.100 -0.015 0.000 0.776 535 G HN 0.352 nan 8.290 nan 0.000 0.547 536 L N -0.517 120.675 121.223 -0.051 0.000 2.388 536 L HA 0.318 4.883 4.340 0.375 0.000 0.209 536 L C 2.659 179.449 176.870 -0.133 0.000 1.061 536 L CA 0.670 55.452 54.840 -0.096 0.000 0.834 536 L CB 0.084 42.142 42.059 -0.001 0.000 1.029 536 L HN 0.066 nan 8.230 nan 0.000 0.473 537 V N -1.930 117.903 119.914 -0.134 0.000 2.403 537 V HA -0.013 4.332 4.120 0.375 0.000 0.239 537 V C 2.164 178.166 176.094 -0.155 0.000 1.041 537 V CA 1.463 63.631 62.300 -0.220 0.000 1.051 537 V CB 0.112 31.691 31.823 -0.407 0.000 0.704 537 V HN 0.296 nan 8.190 nan 0.000 0.472 538 S N 0.180 115.829 115.700 -0.085 0.000 2.439 538 S HA 0.118 4.813 4.470 0.375 0.000 0.224 538 S C 2.146 176.703 174.600 -0.071 0.000 1.029 538 S CA 0.890 59.072 58.200 -0.030 0.000 0.946 538 S CB -0.088 63.144 63.200 0.053 0.000 0.797 538 S HN 0.547 nan 8.310 nan 0.000 0.504 539 A N 2.632 125.333 122.820 -0.197 0.000 1.908 539 A HA -0.039 4.506 4.320 0.375 0.000 0.218 539 A C -0.248 177.135 177.584 -0.336 0.000 1.181 539 A CA 1.528 53.233 52.037 -0.553 0.000 0.627 539 A CB -1.818 16.812 19.000 -0.617 0.000 0.818 539 A HN 0.362 nan 8.150 nan 0.000 0.445 540 P HA -0.096 nan 4.420 nan 0.000 0.218 540 P C 1.551 178.785 177.300 -0.109 0.000 1.148 540 P CA 1.321 64.324 63.100 -0.162 0.000 0.822 540 P CB -0.121 31.491 31.700 -0.147 0.000 0.784 541 V N -0.815 119.047 119.914 -0.087 0.000 2.307 541 V HA -0.241 4.104 4.120 0.375 0.000 0.245 541 V C 2.158 178.235 176.094 -0.028 0.000 1.045 541 V CA 1.696 63.963 62.300 -0.055 0.000 1.024 541 V CB -1.451 30.351 31.823 -0.037 0.000 0.651 541 V HN 0.036 nan 8.190 nan 0.000 0.449 542 F N 1.277 121.129 119.950 -0.163 0.000 2.065 542 F HA -0.272 4.477 4.527 0.370 0.000 0.298 542 F C 2.818 178.527 175.800 -0.151 0.000 1.112 542 F CA 2.129 60.044 58.000 -0.142 0.000 1.212 542 F CB -0.534 38.312 39.000 -0.258 0.000 0.975 542 F HN 0.108 nan 8.300 nan 0.000 0.476 543 S N 0.054 115.720 115.700 -0.056 0.000 2.368 543 S HA -0.290 4.405 4.470 0.375 0.000 0.226 543 S C 2.087 176.582 174.600 -0.175 0.000 1.044 543 S CA 2.082 60.210 58.200 -0.120 0.000 1.062 543 S CB -0.441 62.723 63.200 -0.060 0.000 0.931 543 S HN 0.532 nan 8.310 nan 0.000 0.440 544 K N 0.018 120.338 120.400 -0.133 0.000 2.025 544 K HA -0.006 4.539 4.320 0.375 0.000 0.207 544 K C 2.124 178.644 176.600 -0.134 0.000 1.049 544 K CA 1.509 57.730 56.287 -0.110 0.000 0.933 544 K CB -0.363 32.086 32.500 -0.085 0.000 0.714 544 K HN 0.283 nan 8.250 nan 0.000 0.438 545 V N 1.255 121.072 119.914 -0.163 0.000 2.379 545 V HA -0.214 4.131 4.120 0.375 0.000 0.245 545 V C 2.269 178.230 176.094 -0.222 0.000 1.044 545 V CA 1.421 63.626 62.300 -0.158 0.000 1.036 545 V CB -0.320 31.431 31.823 -0.120 0.000 0.664 545 V HN 0.298 nan 8.190 nan 0.000 0.453 546 M N 1.240 120.610 119.600 -0.384 0.000 2.086 546 M HA -0.074 4.630 4.480 0.375 0.000 0.261 546 M C 2.098 178.201 176.300 -0.330 0.000 1.067 546 M CA 2.179 57.199 55.300 -0.466 0.000 1.116 546 M CB -0.830 31.230 32.600 -0.900 0.000 1.348 546 M HN 0.252 nan 8.290 nan 0.000 0.407 547 A N -0.556 122.117 122.820 -0.244 0.000 1.908 547 A HA -0.037 4.508 4.320 0.375 0.000 0.218 547 A C 2.352 179.886 177.584 -0.084 0.000 1.181 547 A CA 1.981 53.944 52.037 -0.123 0.000 0.627 547 A CB -1.799 17.173 19.000 -0.045 0.000 0.818 547 A HN 0.624 nan 8.150 nan 0.000 0.445 548 G N -0.948 107.800 108.800 -0.086 0.000 2.394 548 G HA2 0.097 4.281 3.960 0.375 0.000 0.215 548 G HA3 0.097 4.281 3.960 0.375 0.000 0.215 548 G C 1.744 176.611 174.900 -0.055 0.000 1.165 548 G CA 1.288 46.359 45.100 -0.049 0.000 0.784 548 G HN 0.793 nan 8.290 nan 0.000 0.535 549 A N 0.606 123.370 122.820 -0.094 0.000 1.898 549 A HA 0.120 4.665 4.320 0.375 0.000 0.216 549 A C 2.425 179.954 177.584 -0.093 0.000 1.181 549 A CA 1.188 53.175 52.037 -0.082 0.000 0.620 549 A CB -0.398 18.544 19.000 -0.097 0.000 0.819 549 A HN 0.341 nan 8.150 nan 0.000 0.442 550 L N -1.124 119.996 121.223 -0.172 0.000 2.046 550 L HA -0.184 4.381 4.340 0.375 0.000 0.208 550 L C 2.845 179.685 176.870 -0.051 0.000 1.077 550 L CA 1.548 56.261 54.840 -0.212 0.000 0.747 550 L CB -0.441 41.239 42.059 -0.632 0.000 0.896 550 L HN 0.323 nan 8.230 nan 0.000 0.432 551 R N -0.171 120.329 120.500 0.000 0.000 2.092 551 R HA -0.085 4.480 4.340 0.375 0.000 0.231 551 R C 2.288 178.611 176.300 0.038 0.000 1.119 551 R CA 1.017 57.157 56.100 0.067 0.000 0.970 551 R CB -0.326 30.020 30.300 0.075 0.000 0.864 551 R HN 0.287 nan 8.270 nan 0.000 0.440 552 L N 0.025 121.257 121.223 0.016 0.000 2.141 552 L HA -0.097 4.468 4.340 0.375 0.000 0.209 552 L C 2.057 178.937 176.870 0.017 0.000 1.094 552 L CA 1.128 55.979 54.840 0.018 0.000 0.763 552 L CB -0.082 41.985 42.059 0.014 0.000 0.908 552 L HN 0.231 nan 8.230 nan 0.000 0.437 553 M N -0.594 119.012 119.600 0.011 0.000 2.494 553 M HA 0.072 4.777 4.480 0.375 0.000 0.232 553 M C 0.026 176.344 176.300 0.030 0.000 1.137 553 M CA 0.064 55.373 55.300 0.015 0.000 1.012 553 M CB 0.233 32.834 32.600 0.002 0.000 1.567 553 M HN 0.194 nan 8.290 nan 0.000 0.486 554 N N 0.282 119.009 118.700 0.044 0.000 2.721 554 N HA -0.123 4.841 4.740 0.375 0.000 0.249 554 N C -0.870 174.688 175.510 0.080 0.000 1.072 554 N CA 0.368 53.453 53.050 0.059 0.000 0.710 554 N CB -1.805 36.708 38.487 0.042 0.000 0.993 554 N HN 0.179 nan 8.380 nan 0.000 0.547 555 V N 1.151 121.128 119.914 0.106 0.000 2.470 555 V HA 0.193 4.538 4.120 0.375 0.000 0.276 555 V C -1.575 174.664 176.094 0.241 0.000 1.040 555 V CA -0.971 61.413 62.300 0.142 0.000 1.008 555 V CB 0.843 32.721 31.823 0.092 0.000 0.990 555 V HN 0.019 nan 8.190 nan 0.000 0.477 556 P HA 0.247 nan 4.420 nan 0.000 0.271 556 P C -2.597 174.763 177.300 0.100 0.000 1.216 556 P CA -1.301 61.864 63.100 0.109 0.000 0.771 556 P CB -0.143 31.595 31.700 0.063 0.000 0.864 557 P HA -0.022 nan 4.420 nan 0.000 0.264 557 P C 0.304 177.500 177.300 -0.174 0.000 1.193 557 P CA 0.495 63.290 63.100 -0.509 0.000 0.763 557 P CB 0.350 31.730 31.700 -0.534 0.000 0.810 558 D N 0.787 121.138 120.400 -0.081 0.000 2.417 558 D HA -0.060 4.805 4.640 0.375 0.000 0.207 558 D C 0.120 176.418 176.300 -0.004 0.000 1.075 558 D CA 0.318 54.345 54.000 0.046 0.000 0.851 558 D CB -0.480 40.434 40.800 0.190 0.000 0.976 558 D HN 0.119 nan 8.370 nan 0.000 0.505 559 N N 1.210 119.771 118.700 -0.231 0.000 3.050 559 N HA 0.162 5.127 4.740 0.375 0.000 0.289 559 N C -0.829 174.580 175.510 -0.168 0.000 1.209 559 N CA 0.057 52.856 53.050 -0.418 0.000 1.154 559 N CB -0.213 37.910 38.487 -0.607 0.000 1.444 559 N HN 0.267 nan 8.380 nan 0.000 0.529 560 L N 1.843 123.038 121.223 -0.046 0.000 2.319 560 L HA 0.596 5.161 4.340 0.375 0.000 0.267 560 L C -1.371 175.506 176.870 0.013 0.000 1.011 560 L CA -1.634 53.191 54.840 -0.026 0.000 0.818 560 L CB 0.943 42.990 42.059 -0.019 0.000 1.316 560 L HN 0.265 nan 8.230 nan 0.000 0.432 561 P HA 0.000 nan 4.420 nan 0.000 0.216 561 P CA 0.000 63.108 63.100 0.014 0.000 0.800 561 P CB 0.000 31.702 31.700 0.003 0.000 0.726