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 3ei4_1_B DATA FIRST_RESID 54 DATA SEQUENCE WVGLAGPQIL PPCRSIVRTL HQHKLGRASW PSVQQGLQQS FLHTLDSYRI DATA SEQUENCE LQKAAPFDRR ATSLAWHPTH PSTVAVGSKG GDIMLWNFGI KDKPTFIKGI DATA SEQUENCE GAGGSITGLK FNPLNTNQFY ASSMEGTTRL QDFKGNILRV FASSDTINIW DATA SEQUENCE FCSLDVSASS RMVVTGDNVG NVILLNMDGK ELWNLRMHKK KVTHVALNPC DATA SEQUENCE CDWFLATASV DQTVKIWDLR QVRGKASFLY SLPHRHPVNA ACFSPDGARL DATA SEQUENCE LTTDQKSEIR VYSASQWDCP LGLIPHPHRH FQHLTPIKAA WHPRYNLIVV DATA SEQUENCE GRYPDPNFKS CTPYELRTID VFDGNSGKMM CQLYDPESSG ISSLNEFNPM DATA SEQUENCE GDTLASAMGY HILIWSQE 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 W HA 0.000 nan 4.660 nan 0.000 0.303 54 W C 0.000 176.505 176.519 -0.024 0.000 1.175 54 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 54 W CB 0.000 29.443 29.460 -0.029 0.000 1.126 55 V N 3.300 123.436 119.914 0.369 0.000 2.488 55 V HA 0.498 4.618 4.120 0.000 0.000 0.277 55 V C 1.240 177.412 176.094 0.130 0.000 1.046 55 V CA 0.537 62.972 62.300 0.226 0.000 0.986 55 V CB 0.354 32.229 31.823 0.085 0.000 0.989 55 V HN 0.244 nan 8.190 nan 0.000 0.475 56 G N 6.404 115.270 108.800 0.110 0.000 2.778 56 G HA2 0.423 4.383 3.960 0.000 0.000 0.287 56 G HA3 0.423 4.383 3.960 0.000 0.000 0.287 56 G C -0.059 174.861 174.900 0.034 0.000 0.747 56 G CA 0.037 45.171 45.100 0.057 0.000 1.961 56 G HN 1.618 nan 8.290 nan 0.000 0.539 57 L N -0.374 120.864 121.223 0.026 0.000 1.299 57 L HA -0.107 4.233 4.340 0.000 0.000 0.392 57 L C 0.472 177.350 176.870 0.013 0.000 1.003 57 L CA -0.119 54.729 54.840 0.013 0.000 1.227 57 L CB -1.716 40.343 42.059 -0.000 0.000 0.619 57 L HN 1.235 nan 8.230 nan 0.000 0.333 58 A N 4.227 127.051 122.820 0.005 0.000 3.311 58 A HA 0.517 4.838 4.320 0.000 0.000 0.285 58 A C 1.685 179.263 177.584 -0.010 0.000 2.091 58 A CA 1.182 53.216 52.037 -0.005 0.000 1.442 58 A CB -2.057 16.935 19.000 -0.013 0.000 0.870 58 A HN 2.971 nan 8.150 nan 0.000 0.583 59 G N 2.313 111.112 108.800 -0.002 0.000 3.137 59 G HA2 -0.080 3.881 3.960 0.000 0.000 0.686 59 G HA3 -0.080 3.881 3.960 0.000 0.000 0.686 59 G C -1.819 173.072 174.900 -0.016 0.000 0.988 59 G CA -0.337 44.758 45.100 -0.008 0.000 0.789 59 G HN 0.532 nan 8.290 nan 0.000 0.544 60 P HA 0.144 nan 4.420 nan 0.000 0.228 60 P C 0.481 177.751 177.300 -0.050 0.000 1.748 60 P CA -0.288 62.789 63.100 -0.038 0.000 0.909 60 P CB -0.182 31.491 31.700 -0.045 0.000 1.882 61 Q N 0.539 120.314 119.800 -0.041 0.000 2.398 61 Q HA -0.044 4.296 4.340 0.000 0.000 0.329 61 Q C 0.430 176.397 176.000 -0.056 0.000 1.079 61 Q CA 0.627 56.404 55.803 -0.044 0.000 1.041 61 Q CB -0.069 28.648 28.738 -0.035 0.000 1.084 61 Q HN 0.339 nan 8.270 nan 0.000 0.386 62 I N 5.317 125.851 120.570 -0.060 0.000 2.281 62 I HA 0.155 4.325 4.170 0.000 0.000 0.293 62 I C -0.040 176.044 176.117 -0.055 0.000 1.085 62 I CA -0.150 61.107 61.300 -0.073 0.000 1.257 62 I CB -0.594 37.355 38.000 -0.086 0.000 1.430 62 I HN 0.932 nan 8.210 nan 0.000 0.489 63 L N 5.644 126.836 121.223 -0.051 0.000 6.780 63 L HA -0.252 4.088 4.340 0.000 0.000 0.053 63 L C -1.982 174.877 176.870 -0.018 0.000 1.778 63 L CA 0.757 55.578 54.840 -0.032 0.000 1.657 63 L CB -1.812 40.229 42.059 -0.031 0.000 2.738 63 L HN 0.533 nan 8.230 nan 0.000 1.065 64 P HA 0.272 nan 4.420 nan 0.000 0.281 64 P C -2.563 174.733 177.300 -0.006 0.000 1.249 64 P CA -1.428 61.672 63.100 0.001 0.000 0.810 64 P CB 0.091 31.801 31.700 0.017 0.000 1.008 65 P HA -0.190 nan 4.420 nan 0.000 0.255 65 P C 0.306 177.597 177.300 -0.015 0.000 1.132 65 P CA 0.704 63.797 63.100 -0.011 0.000 0.766 65 P CB -0.794 30.901 31.700 -0.008 0.000 0.715 66 C N 0.527 119.815 119.300 -0.020 0.000 4.570 66 C HA -0.252 4.208 4.460 0.000 0.000 0.280 66 C C 1.235 176.207 174.990 -0.030 0.000 1.622 66 C CA 0.821 59.824 59.018 -0.026 0.000 1.837 66 C CB -3.103 24.622 27.740 -0.026 0.000 1.869 66 C HN 1.040 nan 8.230 nan 0.000 0.686 67 R N -0.563 119.922 120.500 -0.025 0.000 2.709 67 R HA 0.056 4.396 4.340 0.000 0.000 0.275 67 R C 0.042 176.323 176.300 -0.030 0.000 0.947 67 R CA 1.917 58.002 56.100 -0.027 0.000 0.784 67 R CB -2.366 27.913 30.300 -0.036 0.000 2.000 67 R HN 2.148 nan 8.270 nan 0.000 0.517 68 S N 0.872 116.560 115.700 -0.021 0.000 2.523 68 S HA 0.466 4.937 4.470 0.000 0.000 0.275 68 S C 1.705 176.302 174.600 -0.005 0.000 1.281 68 S CA -0.120 58.068 58.200 -0.020 0.000 1.050 68 S CB 0.653 63.844 63.200 -0.015 0.000 0.937 68 S HN 0.654 nan 8.310 nan 0.000 0.492 69 I N 5.471 126.038 120.570 -0.005 0.000 2.185 69 I HA -0.206 3.964 4.170 0.000 0.000 0.246 69 I C 2.332 178.473 176.117 0.040 0.000 1.088 69 I CA 1.418 62.727 61.300 0.014 0.000 1.347 69 I CB -0.446 37.566 38.000 0.020 0.000 1.041 69 I HN 0.647 nan 8.210 nan 0.000 0.415 70 V N 0.055 119.992 119.914 0.037 0.000 2.287 70 V HA -0.333 3.787 4.120 0.000 0.000 0.248 70 V C 2.594 178.733 176.094 0.074 0.000 1.053 70 V CA 2.176 64.508 62.300 0.055 0.000 1.027 70 V CB -0.828 31.014 31.823 0.031 0.000 0.646 70 V HN 0.376 nan 8.190 nan 0.000 0.447 71 R N -0.233 120.295 120.500 0.047 0.000 2.096 71 R HA -0.158 4.182 4.340 0.000 0.000 0.235 71 R C 2.397 178.746 176.300 0.083 0.000 1.127 71 R CA 2.078 58.211 56.100 0.054 0.000 0.968 71 R CB -0.402 29.912 30.300 0.023 0.000 0.861 71 R HN 0.600 nan 8.270 nan 0.000 0.440 72 T N 0.908 115.499 114.554 0.061 0.000 2.770 72 T HA -0.052 4.298 4.350 0.000 0.000 0.263 72 T C 1.764 176.529 174.700 0.108 0.000 1.039 72 T CA 0.991 63.125 62.100 0.056 0.000 1.142 72 T CB -0.086 68.789 68.868 0.010 0.000 0.868 72 T HN 0.141 nan 8.240 nan 0.000 0.435 73 L N 0.240 121.538 121.223 0.125 0.000 2.046 73 L HA -0.140 4.200 4.340 0.000 0.000 0.208 73 L C 2.738 179.711 176.870 0.172 0.000 1.077 73 L CA 1.457 56.398 54.840 0.169 0.000 0.747 73 L CB -0.645 41.502 42.059 0.147 0.000 0.896 73 L HN 0.422 nan 8.230 nan 0.000 0.432 74 H N -0.143 118.972 119.070 0.075 0.000 2.357 74 H HA -0.142 4.414 4.556 0.000 0.000 0.301 74 H C 2.252 177.620 175.328 0.066 0.000 1.082 74 H CA 1.330 57.411 56.048 0.056 0.000 1.342 74 H CB 0.335 30.119 29.762 0.036 0.000 1.389 74 H HN 0.347 nan 8.280 nan 0.000 0.511 75 Q N 0.066 119.962 119.800 0.159 0.000 2.077 75 Q HA -0.207 4.134 4.340 0.000 0.000 0.206 75 Q C 2.345 178.408 176.000 0.105 0.000 0.989 75 Q CA 1.648 57.517 55.803 0.110 0.000 0.853 75 Q CB -0.725 28.075 28.738 0.103 0.000 0.907 75 Q HN 0.612 nan 8.270 nan 0.000 0.418 76 H N 1.046 120.130 119.070 0.023 0.000 2.390 76 H HA -0.071 4.485 4.556 0.000 0.000 0.298 76 H C 1.966 177.293 175.328 -0.002 0.000 1.106 76 H CA 1.961 58.036 56.048 0.045 0.000 1.297 76 H CB 0.046 29.872 29.762 0.107 0.000 1.375 76 H HN 0.095 nan 8.280 nan 0.000 0.509 77 K N -0.186 120.143 120.400 -0.117 0.000 2.097 77 K HA -0.063 4.257 4.320 0.000 0.000 0.206 77 K C 2.141 178.610 176.600 -0.218 0.000 1.049 77 K CA 1.235 57.369 56.287 -0.255 0.000 0.933 77 K CB -0.049 32.248 32.500 -0.339 0.000 0.717 77 K HN 0.316 nan 8.250 nan 0.000 0.442 78 L N -0.961 120.149 121.223 -0.188 0.000 2.478 78 L HA 0.015 4.355 4.340 0.000 0.000 0.223 78 L C 1.387 178.232 176.870 -0.040 0.000 1.140 78 L CA 0.795 55.567 54.840 -0.113 0.000 0.842 78 L CB 0.040 42.060 42.059 -0.066 0.000 0.953 78 L HN 0.598 nan 8.230 nan 0.000 0.452 79 G N -0.346 108.447 108.800 -0.011 0.000 2.213 79 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 79 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 79 G C 1.021 175.956 174.900 0.059 0.000 0.991 79 G CA -0.168 44.949 45.100 0.028 0.000 0.629 79 G HN 0.219 nan 8.290 nan 0.000 0.517 80 R N 0.661 121.192 120.500 0.053 0.000 2.323 80 R HA 0.463 4.803 4.340 0.000 0.000 0.198 80 R C 0.901 177.240 176.300 0.066 0.000 0.988 80 R CA 0.998 57.129 56.100 0.052 0.000 1.041 80 R CB 0.139 30.466 30.300 0.045 0.000 0.926 80 R HN 0.848 nan 8.270 nan 0.000 0.476 81 A N 1.093 123.976 122.820 0.105 0.000 2.357 81 A HA 0.260 4.580 4.320 0.000 0.000 0.295 81 A C 0.009 177.641 177.584 0.080 0.000 1.121 81 A CA -0.527 51.561 52.037 0.085 0.000 0.742 81 A CB 1.220 20.273 19.000 0.088 0.000 1.181 81 A HN 0.121 nan 8.150 nan 0.000 0.454 82 S N 3.508 119.226 115.700 0.030 0.000 2.593 82 S HA -0.057 4.413 4.470 0.000 0.000 0.300 82 S C 1.131 175.713 174.600 -0.030 0.000 1.267 82 S CA 0.360 58.575 58.200 0.025 0.000 1.065 82 S CB 0.033 63.228 63.200 -0.007 0.000 0.807 82 S HN 0.958 nan 8.310 nan 0.000 0.499 83 W N 6.100 127.317 121.300 -0.138 0.000 2.333 83 W HA -0.068 4.592 4.660 0.000 0.000 0.316 83 W C -1.623 174.794 176.519 -0.169 0.000 1.215 83 W CA 1.536 58.735 57.345 -0.244 0.000 1.278 83 W CB -1.815 27.558 29.460 -0.145 0.000 1.154 83 W HN 0.645 nan 8.180 nan 0.000 0.486 84 P HA -0.189 nan 4.420 nan 0.000 0.219 84 P C 1.791 178.873 177.300 -0.363 0.000 1.144 84 P CA 2.625 65.519 63.100 -0.344 0.000 0.806 84 P CB -0.199 31.433 31.700 -0.113 0.000 0.771 85 S N -1.072 114.446 115.700 -0.303 0.000 2.336 85 S HA -0.077 4.393 4.470 0.000 0.000 0.216 85 S C 1.994 176.394 174.600 -0.334 0.000 1.032 85 S CA 1.156 59.210 58.200 -0.243 0.000 0.973 85 S CB -1.186 61.925 63.200 -0.148 0.000 0.888 85 S HN -0.043 nan 8.310 nan 0.000 0.455 86 V N 2.468 122.118 119.914 -0.440 0.000 2.278 86 V HA -0.315 3.805 4.120 0.000 0.000 0.251 86 V C 2.591 178.300 176.094 -0.641 0.000 1.062 86 V CA 2.330 64.333 62.300 -0.495 0.000 1.038 86 V CB -1.064 30.371 31.823 -0.646 0.000 0.646 86 V HN 0.414 nan 8.190 nan 0.000 0.447 87 Q N 0.338 119.492 119.800 -1.076 0.000 2.047 87 Q HA -0.344 3.996 4.340 0.000 0.000 0.211 87 Q C 2.282 178.076 176.000 -0.343 0.000 1.005 87 Q CA 2.794 58.095 55.803 -0.837 0.000 0.866 87 Q CB -0.511 27.721 28.738 -0.843 0.000 0.938 87 Q HN 0.649 nan 8.270 nan 0.000 0.414 88 Q N -0.652 118.973 119.800 -0.291 0.000 2.135 88 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 88 Q C 1.881 177.793 176.000 -0.146 0.000 0.981 88 Q CA 2.074 57.777 55.803 -0.167 0.000 0.856 88 Q CB -0.997 27.657 28.738 -0.141 0.000 0.902 88 Q HN 0.522 nan 8.270 nan 0.000 0.425 89 G N 0.347 109.050 108.800 -0.162 0.000 2.421 89 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 89 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 89 G C 1.362 176.207 174.900 -0.093 0.000 1.171 89 G CA 0.973 46.005 45.100 -0.113 0.000 0.775 89 G HN 0.394 nan 8.290 nan 0.000 0.543 90 L N 0.033 121.206 121.223 -0.084 0.000 2.012 90 L HA -0.206 4.134 4.340 0.000 0.000 0.210 90 L C 2.988 179.743 176.870 -0.190 0.000 1.073 90 L CA 1.887 56.719 54.840 -0.014 0.000 0.748 90 L CB -0.642 41.506 42.059 0.147 0.000 0.891 90 L HN 0.338 nan 8.230 nan 0.000 0.431 91 Q N -0.152 119.499 119.800 -0.249 0.000 2.112 91 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 91 Q C 2.263 178.080 176.000 -0.305 0.000 0.987 91 Q CA 1.900 57.401 55.803 -0.505 0.000 0.858 91 Q CB -0.023 28.602 28.738 -0.188 0.000 0.905 91 Q HN 0.533 nan 8.270 nan 0.000 0.420 92 Q N -0.642 119.057 119.800 -0.170 0.000 2.046 92 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 92 Q C 2.283 178.232 176.000 -0.086 0.000 0.975 92 Q CA 1.407 57.144 55.803 -0.109 0.000 0.836 92 Q CB -0.164 28.521 28.738 -0.087 0.000 0.896 92 Q HN 0.336 nan 8.270 nan 0.000 0.428 93 S N 0.210 115.866 115.700 -0.074 0.000 2.374 93 S HA -0.204 4.266 4.470 0.000 0.000 0.227 93 S C 1.657 176.247 174.600 -0.016 0.000 1.037 93 S CA 1.270 59.463 58.200 -0.012 0.000 1.024 93 S CB -0.344 62.864 63.200 0.014 0.000 0.861 93 S HN 0.443 nan 8.310 nan 0.000 0.456 94 F N 1.846 121.610 119.950 -0.311 0.000 2.075 94 F HA -0.006 4.521 4.527 0.000 0.000 0.297 94 F C 1.940 177.546 175.800 -0.323 0.000 1.113 94 F CA 1.621 59.381 58.000 -0.400 0.000 1.218 94 F CB -0.586 37.863 39.000 -0.918 0.000 0.984 94 F HN 0.182 nan 8.300 nan 0.000 0.472 95 L N -0.208 120.854 121.223 -0.268 0.000 2.129 95 L HA -0.311 4.029 4.340 0.000 0.000 0.212 95 L C 2.726 179.441 176.870 -0.258 0.000 1.087 95 L CA 1.832 56.493 54.840 -0.297 0.000 0.757 95 L CB -0.938 41.050 42.059 -0.119 0.000 0.896 95 L HN 0.419 nan 8.230 nan 0.000 0.434 96 H N -0.363 118.558 119.070 -0.248 0.000 2.333 96 H HA -0.160 4.397 4.556 0.000 0.000 0.302 96 H C 2.266 177.493 175.328 -0.169 0.000 1.075 96 H CA 1.920 57.868 56.048 -0.167 0.000 1.348 96 H CB 0.260 29.960 29.762 -0.103 0.000 1.393 96 H HN 0.422 nan 8.280 nan 0.000 0.509 97 T N -0.390 113.986 114.554 -0.297 0.000 2.803 97 T HA -0.163 4.187 4.350 0.000 0.000 0.269 97 T C 2.073 176.628 174.700 -0.242 0.000 1.052 97 T CA 1.135 63.088 62.100 -0.246 0.000 1.136 97 T CB -0.663 68.151 68.868 -0.090 0.000 0.864 97 T HN 0.188 nan 8.240 nan 0.000 0.467 98 L N 1.589 122.436 121.223 -0.627 0.000 2.265 98 L HA 0.010 4.350 4.340 0.000 0.000 0.215 98 L C 1.840 178.559 176.870 -0.251 0.000 1.117 98 L CA 1.605 55.995 54.840 -0.748 0.000 0.782 98 L CB -0.642 40.830 42.059 -0.978 0.000 0.914 98 L HN 0.178 nan 8.230 nan 0.000 0.441 99 D N -1.220 119.059 120.400 -0.203 0.000 2.183 99 D HA -0.105 4.535 4.640 0.000 0.000 0.203 99 D C 2.110 178.398 176.300 -0.020 0.000 0.969 99 D CA 1.461 55.403 54.000 -0.097 0.000 0.842 99 D CB 0.124 40.865 40.800 -0.099 0.000 0.957 99 D HN 0.544 nan 8.370 nan 0.000 0.484 100 S N -0.728 114.957 115.700 -0.024 0.000 2.575 100 S HA -0.042 4.428 4.470 0.000 0.000 0.215 100 S C 1.676 176.361 174.600 0.142 0.000 0.966 100 S CA -0.325 57.895 58.200 0.033 0.000 0.911 100 S CB -0.360 62.819 63.200 -0.035 0.000 0.780 100 S HN 0.083 nan 8.310 nan 0.000 0.514 101 Y N 3.595 123.888 120.300 -0.012 0.000 2.465 101 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 101 Y C 2.420 178.460 175.900 0.233 0.000 1.150 101 Y CA 0.800 58.958 58.100 0.097 0.000 1.293 101 Y CB -0.661 37.848 38.460 0.082 0.000 0.977 101 Y HN 0.478 nan 8.280 nan 0.000 0.556 102 R N 0.495 121.191 120.500 0.326 0.000 2.343 102 R HA -0.214 4.126 4.340 0.000 0.000 0.264 102 R C 0.121 176.608 176.300 0.312 0.000 1.212 102 R CA 1.435 57.747 56.100 0.353 0.000 1.037 102 R CB -1.392 29.021 30.300 0.189 0.000 0.874 102 R HN 0.261 nan 8.270 nan 0.000 0.489 103 I N 2.051 122.719 120.570 0.163 0.000 2.371 103 I HA 0.117 4.288 4.170 0.000 0.000 0.290 103 I C 0.058 176.097 176.117 -0.131 0.000 1.028 103 I CA -0.756 60.537 61.300 -0.011 0.000 1.345 103 I CB 1.384 39.361 38.000 -0.038 0.000 1.407 103 I HN 0.033 nan 8.210 nan 0.000 0.501 104 L N 7.413 128.408 121.223 -0.379 0.000 2.385 104 L HA 0.187 4.528 4.340 0.000 0.000 0.285 104 L C 0.204 176.888 176.870 -0.310 0.000 1.125 104 L CA 0.092 54.599 54.840 -0.555 0.000 0.890 104 L CB -0.403 41.213 42.059 -0.738 0.000 1.251 104 L HN 0.591 nan 8.230 nan 0.000 0.445 105 Q N 5.957 125.608 119.800 -0.248 0.000 2.673 105 Q HA 0.336 4.676 4.340 0.000 0.000 0.224 105 Q C -1.012 174.876 176.000 -0.187 0.000 1.226 105 Q CA -0.403 55.296 55.803 -0.174 0.000 1.019 105 Q CB 0.471 29.129 28.738 -0.134 0.000 1.312 105 Q HN 0.311 nan 8.270 nan 0.000 0.566 106 K N 0.269 120.592 120.400 -0.128 0.000 1.911 106 K HA 0.024 4.344 4.320 0.000 0.000 1.037 106 K C -1.695 174.914 176.600 0.015 0.000 0.953 106 K CA 0.175 56.455 56.287 -0.011 0.000 0.921 106 K CB -1.102 31.386 32.500 -0.020 0.000 3.484 106 K HN 0.555 nan 8.250 nan 0.000 0.103 107 A N 1.447 124.328 122.820 0.102 0.000 2.469 107 A HA 1.008 5.328 4.320 0.000 0.000 0.299 107 A C -1.176 176.470 177.584 0.104 0.000 1.098 107 A CA 0.158 52.245 52.037 0.083 0.000 0.737 107 A CB 2.136 21.109 19.000 -0.044 0.000 1.312 107 A HN 1.282 nan 8.150 nan 0.000 0.414 108 A N 1.212 124.069 122.820 0.062 0.000 2.586 108 A HA 0.942 5.262 4.320 0.000 0.000 0.291 108 A C -3.268 174.263 177.584 -0.088 0.000 1.062 108 A CA -1.024 50.935 52.037 -0.131 0.000 0.666 108 A CB 1.505 20.143 19.000 -0.602 0.000 1.281 108 A HN 0.665 nan 8.150 nan 0.000 0.421 109 P HA 0.780 nan 4.420 nan 0.000 0.350 109 P C -0.103 177.039 177.300 -0.262 0.000 1.178 109 P CA -0.018 62.939 63.100 -0.238 0.000 0.790 109 P CB 1.214 32.871 31.700 -0.073 0.000 1.448 110 F N -3.227 116.660 119.950 -0.106 0.000 1.772 110 F HA 0.567 5.094 4.527 0.000 0.000 0.237 110 F C -0.627 175.121 175.800 -0.087 0.000 1.224 110 F CA -0.397 57.583 58.000 -0.033 0.000 1.315 110 F CB 0.443 39.567 39.000 0.207 0.000 1.872 110 F HN 0.271 nan 8.300 nan 0.000 0.307 111 D N -1.269 119.458 120.400 0.545 0.000 2.913 111 D HA 0.262 4.903 4.640 0.000 0.000 0.293 111 D C 0.341 176.541 176.300 -0.166 0.000 1.238 111 D CA -0.189 53.805 54.000 -0.010 0.000 0.738 111 D CB 1.197 42.014 40.800 0.029 0.000 1.254 111 D HN 0.325 nan 8.370 nan 0.000 0.429 112 R N -0.065 120.316 120.500 -0.199 0.000 1.196 112 R HA -0.211 4.129 4.340 0.000 0.000 0.018 112 R C -0.264 176.002 176.300 -0.057 0.000 0.961 112 R CA 2.074 58.137 56.100 -0.062 0.000 1.985 112 R CB -1.184 29.078 30.300 -0.064 0.000 0.134 112 R HN 0.857 nan 8.270 nan 0.000 0.731 113 R N -1.536 118.921 120.500 -0.072 0.000 4.584 113 R HA 0.338 4.678 4.340 0.000 0.000 0.251 113 R C -1.683 174.683 176.300 0.110 0.000 0.957 113 R CA 0.422 56.518 56.100 -0.007 0.000 1.195 113 R CB 0.345 30.684 30.300 0.066 0.000 1.233 113 R HN 0.436 nan 8.270 nan 0.000 0.630 114 A N 1.254 124.109 122.820 0.059 0.000 2.401 114 A HA 0.445 4.765 4.320 0.000 0.000 0.259 114 A C 0.889 178.510 177.584 0.062 0.000 1.103 114 A CA 0.597 52.681 52.037 0.079 0.000 0.789 114 A CB 0.602 19.582 19.000 -0.033 0.000 1.035 114 A HN 0.831 nan 8.150 nan 0.000 0.491 115 T N -2.002 112.594 114.554 0.070 0.000 3.028 115 T HA 0.356 4.706 4.350 0.000 0.000 0.262 115 T C 0.240 174.961 174.700 0.034 0.000 0.916 115 T CA 0.475 62.597 62.100 0.037 0.000 0.873 115 T CB 0.101 68.979 68.868 0.017 0.000 1.232 115 T HN 0.541 nan 8.240 nan 0.000 0.529 116 S N 0.713 116.434 115.700 0.036 0.000 2.572 116 S HA 0.688 5.158 4.470 0.000 0.000 0.274 116 S C -1.621 172.992 174.600 0.022 0.000 1.150 116 S CA -0.767 57.447 58.200 0.024 0.000 0.944 116 S CB 2.208 65.411 63.200 0.005 0.000 1.071 116 S HN 0.422 nan 8.310 nan 0.000 0.479 117 L N 2.738 123.981 121.223 0.033 0.000 2.385 117 L HA 0.898 5.238 4.340 0.000 0.000 0.273 117 L C -0.909 176.004 176.870 0.071 0.000 0.990 117 L CA -0.501 54.354 54.840 0.025 0.000 0.821 117 L CB 1.520 43.594 42.059 0.025 0.000 1.279 117 L HN 0.851 nan 8.230 nan 0.000 0.412 118 A N 3.833 126.702 122.820 0.081 0.000 2.398 118 A HA 0.526 4.846 4.320 0.000 0.000 0.301 118 A C -2.065 175.723 177.584 0.340 0.000 1.041 118 A CA -0.408 51.780 52.037 0.252 0.000 0.711 118 A CB 0.905 20.077 19.000 0.287 0.000 1.240 118 A HN 0.771 nan 8.150 nan 0.000 0.420 119 W N 2.261 123.751 121.300 0.315 0.000 2.365 119 W HA 0.339 4.999 4.660 0.000 0.000 0.316 119 W C 0.881 177.413 176.519 0.023 0.000 1.164 119 W CA 0.139 57.614 57.345 0.217 0.000 1.204 119 W CB 0.742 30.283 29.460 0.136 0.000 1.213 119 W HN 0.734 nan 8.180 nan 0.000 0.539 120 H N 6.551 125.605 119.070 -0.027 0.000 3.070 120 H HA -0.034 4.522 4.556 0.000 0.000 0.313 120 H C -1.271 173.808 175.328 -0.415 0.000 0.997 120 H CA -0.432 55.064 56.048 -0.920 0.000 1.438 120 H CB 1.292 30.647 29.762 -0.678 0.000 1.455 120 H HN 0.238 nan 8.280 nan 0.000 0.575 121 P HA -0.119 nan 4.420 nan 0.000 0.220 121 P C 0.638 177.799 177.300 -0.232 0.000 1.144 121 P CA 1.323 64.189 63.100 -0.389 0.000 0.800 121 P CB 0.514 31.972 31.700 -0.403 0.000 0.772 122 T N -3.084 111.370 114.554 -0.167 0.000 3.221 122 T HA 0.069 4.419 4.350 0.000 0.000 0.250 122 T C 0.475 175.269 174.700 0.157 0.000 0.988 122 T CA -0.100 62.013 62.100 0.021 0.000 1.163 122 T CB -0.563 68.322 68.868 0.028 0.000 1.098 122 T HN 0.109 nan 8.240 nan 0.000 0.422 123 H N 3.012 122.231 119.070 0.248 0.000 2.929 123 H HA 0.215 4.771 4.556 0.000 0.000 0.317 123 H C -2.156 173.177 175.328 0.008 0.000 1.031 123 H CA -2.301 53.702 56.048 -0.075 0.000 1.466 123 H CB 0.084 29.603 29.762 -0.404 0.000 1.482 123 H HN 0.183 nan 8.280 nan 0.000 0.561 124 P HA 0.119 nan 4.420 nan 0.000 0.255 124 P C 0.731 178.080 177.300 0.082 0.000 1.357 124 P CA 0.366 63.486 63.100 0.034 0.000 0.839 124 P CB 0.655 32.359 31.700 0.006 0.000 1.356 125 S N -2.155 113.505 115.700 -0.066 0.000 2.619 125 S HA 0.105 4.575 4.470 0.000 0.000 0.238 125 S C 0.648 174.860 174.600 -0.646 0.000 1.068 125 S CA 0.152 57.944 58.200 -0.681 0.000 0.926 125 S CB 0.101 62.893 63.200 -0.681 0.000 0.864 125 S HN 0.103 nan 8.310 nan 0.000 0.493 126 T N 2.103 116.557 114.554 -0.167 0.000 2.832 126 T HA 0.530 4.880 4.350 0.000 0.000 0.296 126 T C -0.615 174.103 174.700 0.029 0.000 0.968 126 T CA 0.037 62.071 62.100 -0.110 0.000 1.107 126 T CB 1.493 70.305 68.868 -0.093 0.000 0.916 126 T HN -0.045 nan 8.240 nan 0.000 0.517 127 V N 2.143 122.016 119.914 -0.069 0.000 2.686 127 V HA 0.720 4.840 4.120 0.000 0.000 0.306 127 V C -0.351 175.789 176.094 0.077 0.000 1.065 127 V CA -0.943 61.273 62.300 -0.139 0.000 0.894 127 V CB 1.954 33.470 31.823 -0.511 0.000 1.004 127 V HN 1.101 nan 8.190 nan 0.000 0.424 128 A N 4.776 127.684 122.820 0.146 0.000 2.312 128 A HA 0.917 5.237 4.320 0.000 0.000 0.326 128 A C -1.008 176.572 177.584 -0.005 0.000 1.172 128 A CA -0.487 51.567 52.037 0.030 0.000 0.821 128 A CB 1.555 20.469 19.000 -0.143 0.000 1.166 128 A HN 0.761 nan 8.150 nan 0.000 0.493 129 V N 1.300 121.219 119.914 0.007 0.000 2.760 129 V HA 0.699 4.820 4.120 0.000 0.000 0.309 129 V C 0.612 176.754 176.094 0.080 0.000 1.077 129 V CA -0.134 62.190 62.300 0.040 0.000 0.910 129 V CB 2.083 33.933 31.823 0.045 0.000 1.008 129 V HN 1.257 nan 8.190 nan 0.000 0.424 130 G N 1.576 110.417 108.800 0.067 0.000 2.441 130 G HA2 0.667 4.628 3.960 0.000 0.000 0.334 130 G HA3 0.667 4.628 3.960 0.000 0.000 0.334 130 G C -0.688 174.294 174.900 0.137 0.000 1.161 130 G CA -0.392 44.721 45.100 0.023 0.000 0.935 130 G HN 0.829 nan 8.290 nan 0.000 0.488 131 S N -0.240 115.441 115.700 -0.031 0.000 2.548 131 S HA 0.359 4.829 4.470 0.000 0.000 0.286 131 S C 1.025 175.567 174.600 -0.097 0.000 1.098 131 S CA -0.625 57.541 58.200 -0.058 0.000 0.930 131 S CB 2.005 64.889 63.200 -0.526 0.000 1.070 131 S HN 0.541 nan 8.310 nan 0.000 0.480 132 K N 2.974 123.338 120.400 -0.059 0.000 2.218 132 K HA -0.019 4.302 4.320 0.000 0.000 0.205 132 K C 1.770 178.306 176.600 -0.107 0.000 1.046 132 K CA 2.107 58.346 56.287 -0.080 0.000 0.933 132 K CB -0.846 31.612 32.500 -0.071 0.000 0.728 132 K HN 0.755 nan 8.250 nan 0.000 0.454 133 G N -1.415 107.304 108.800 -0.136 0.000 2.394 133 G HA2 0.037 3.997 3.960 0.000 0.000 0.214 133 G HA3 0.037 3.997 3.960 0.000 0.000 0.214 133 G C 0.977 175.781 174.900 -0.159 0.000 1.176 133 G CA 0.732 45.745 45.100 -0.146 0.000 0.786 133 G HN 0.524 nan 8.290 nan 0.000 0.533 134 G N -0.593 108.085 108.800 -0.203 0.000 2.321 134 G HA2 -0.108 3.852 3.960 0.000 0.000 0.174 134 G HA3 -0.108 3.852 3.960 0.000 0.000 0.174 134 G C -0.406 174.339 174.900 -0.258 0.000 1.008 134 G CA 0.030 45.021 45.100 -0.181 0.000 0.739 134 G HN 0.345 nan 8.290 nan 0.000 0.502 135 D N 0.484 120.635 120.400 -0.414 0.000 2.345 135 D HA 0.515 5.155 4.640 0.000 0.000 0.247 135 D C 0.008 175.959 176.300 -0.582 0.000 1.108 135 D CA 0.455 54.064 54.000 -0.651 0.000 0.894 135 D CB 1.929 42.086 40.800 -1.071 0.000 1.203 135 D HN 0.147 nan 8.370 nan 0.000 0.430 136 I N 1.763 121.945 120.570 -0.646 0.000 2.447 136 I HA 0.232 4.403 4.170 0.000 0.000 0.287 136 I C -0.165 175.650 176.117 -0.504 0.000 1.023 136 I CA -0.355 60.660 61.300 -0.475 0.000 1.083 136 I CB 1.866 39.568 38.000 -0.497 0.000 1.245 136 I HN 0.137 nan 8.210 nan 0.000 0.434 137 M N 7.255 126.751 119.600 -0.174 0.000 2.227 137 M HA 0.459 4.939 4.480 0.000 0.000 0.335 137 M C -1.803 174.546 176.300 0.081 0.000 1.053 137 M CA -0.690 54.623 55.300 0.021 0.000 0.973 137 M CB 1.311 34.066 32.600 0.260 0.000 1.623 137 M HN 0.455 nan 8.290 nan 0.000 0.434 138 L N 7.179 128.450 121.223 0.080 0.000 2.272 138 L HA 0.373 4.713 4.340 0.000 0.000 0.284 138 L C -2.105 174.846 176.870 0.135 0.000 1.045 138 L CA 0.068 54.879 54.840 -0.048 0.000 0.842 138 L CB 0.517 42.334 42.059 -0.403 0.000 1.224 138 L HN 0.960 nan 8.230 nan 0.000 0.430 139 W N 6.397 127.674 121.300 -0.039 0.000 2.336 139 W HA 0.334 4.994 4.660 0.000 0.000 0.315 139 W C -0.572 175.925 176.519 -0.037 0.000 1.016 139 W CA -1.471 55.876 57.345 0.004 0.000 1.318 139 W CB 0.842 30.335 29.460 0.055 0.000 1.247 139 W HN 0.607 nan 8.180 nan 0.000 0.414 140 N N 6.358 125.100 118.700 0.070 0.000 2.469 140 N HA 0.281 5.021 4.740 0.000 0.000 0.239 140 N C 0.014 175.344 175.510 -0.300 0.000 1.053 140 N CA -0.531 52.353 53.050 -0.276 0.000 0.937 140 N CB 0.262 38.653 38.487 -0.161 0.000 1.163 140 N HN 0.192 nan 8.380 nan 0.000 0.509 141 F N 1.917 121.501 119.950 -0.610 0.000 2.426 141 F HA 0.507 5.035 4.527 0.000 0.000 0.309 141 F C 1.533 177.266 175.800 -0.112 0.000 1.246 141 F CA -0.538 57.233 58.000 -0.381 0.000 1.229 141 F CB -0.062 38.519 39.000 -0.698 0.000 1.255 141 F HN 0.436 nan 8.300 nan 0.000 0.558 142 G N 0.607 109.557 108.800 0.251 0.000 2.249 142 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 142 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 142 G C -0.022 174.905 174.900 0.044 0.000 1.036 142 G CA 0.780 45.961 45.100 0.135 0.000 0.824 142 G HN 0.947 nan 8.290 nan 0.000 0.504 143 I N -1.825 118.795 120.570 0.082 0.000 5.157 143 I HA 0.209 4.379 4.170 0.000 0.000 0.350 143 I C 0.677 176.851 176.117 0.094 0.000 1.233 143 I CA 0.290 61.624 61.300 0.057 0.000 1.476 143 I CB 0.297 38.305 38.000 0.013 0.000 1.619 143 I HN 0.123 nan 8.210 nan 0.000 0.557 144 K N 1.703 122.199 120.400 0.160 0.000 3.150 144 K HA -0.250 4.070 4.320 0.000 0.000 0.267 144 K C -0.525 176.133 176.600 0.096 0.000 1.028 144 K CA 0.958 57.328 56.287 0.138 0.000 0.753 144 K CB -1.516 31.040 32.500 0.094 0.000 1.288 144 K HN 0.325 nan 8.250 nan 0.000 0.473 145 D N 0.758 121.226 120.400 0.113 0.000 2.563 145 D HA 0.118 4.758 4.640 0.000 0.000 0.237 145 D C -0.997 175.342 176.300 0.065 0.000 1.282 145 D CA -0.181 53.864 54.000 0.075 0.000 0.816 145 D CB 0.461 41.302 40.800 0.069 0.000 1.066 145 D HN 0.264 nan 8.370 nan 0.000 0.501 146 K N 1.100 121.530 120.400 0.051 0.000 6.228 146 K HA -0.105 4.215 4.320 0.000 0.000 0.581 146 K C -2.499 174.129 176.600 0.046 0.000 1.437 146 K CA -0.022 56.271 56.287 0.010 0.000 1.549 146 K CB -1.124 31.376 32.500 0.000 0.000 1.807 146 K HN 0.197 nan 8.250 nan 0.000 0.358 147 P HA -0.093 nan 4.420 nan 0.000 0.263 147 P C -0.129 177.271 177.300 0.166 0.000 1.175 147 P CA 0.309 63.486 63.100 0.128 0.000 0.761 147 P CB 0.390 32.136 31.700 0.078 0.000 0.794 148 T N 3.434 118.083 114.554 0.158 0.000 2.934 148 T HA 0.174 4.524 4.350 0.000 0.000 0.306 148 T C -0.127 174.725 174.700 0.254 0.000 1.042 148 T CA 0.677 62.885 62.100 0.180 0.000 1.145 148 T CB -0.216 68.739 68.868 0.146 0.000 0.982 148 T HN 0.247 nan 8.240 nan 0.000 0.544 149 F N 2.369 122.365 119.950 0.077 0.000 2.565 149 F HA 0.636 5.163 4.527 0.000 0.000 0.313 149 F C -0.992 174.839 175.800 0.051 0.000 1.091 149 F CA -1.247 56.786 58.000 0.055 0.000 0.915 149 F CB 1.303 40.315 39.000 0.019 0.000 1.208 149 F HN 0.398 nan 8.300 nan 0.000 0.453 150 I N 5.098 125.490 120.570 -0.296 0.000 2.418 150 I HA 0.333 4.503 4.170 0.000 0.000 0.287 150 I C -0.740 175.213 176.117 -0.273 0.000 1.008 150 I CA -0.828 60.389 61.300 -0.140 0.000 1.104 150 I CB 1.898 39.837 38.000 -0.102 0.000 1.264 150 I HN 0.436 nan 8.210 nan 0.000 0.438 151 K N 4.222 124.636 120.400 0.022 0.000 2.201 151 K HA 0.609 4.929 4.320 0.000 0.000 0.278 151 K C 0.113 176.681 176.600 -0.054 0.000 1.027 151 K CA -0.284 56.022 56.287 0.031 0.000 0.909 151 K CB 1.459 34.052 32.500 0.155 0.000 1.062 151 K HN 0.828 nan 8.250 nan 0.000 0.465 152 G N 2.662 111.396 108.800 -0.109 0.000 2.613 152 G HA2 0.174 4.135 3.960 0.000 0.000 0.303 152 G HA3 0.174 4.135 3.960 0.000 0.000 0.303 152 G C 1.101 175.956 174.900 -0.075 0.000 1.312 152 G CA -0.735 44.307 45.100 -0.098 0.000 1.036 152 G HN 0.507 nan 8.290 nan 0.000 0.513 153 I N 0.762 121.289 120.570 -0.071 0.000 2.091 153 I HA -0.191 3.979 4.170 0.000 0.000 0.240 153 I C 2.726 178.805 176.117 -0.065 0.000 1.046 153 I CA 2.630 63.892 61.300 -0.063 0.000 1.306 153 I CB -1.523 36.435 38.000 -0.070 0.000 1.018 153 I HN 1.021 nan 8.210 nan 0.000 0.404 154 G N -0.688 108.063 108.800 -0.082 0.000 2.358 154 G HA2 -0.294 3.666 3.960 0.000 0.000 0.224 154 G HA3 -0.294 3.666 3.960 0.000 0.000 0.224 154 G C 1.221 176.081 174.900 -0.067 0.000 1.073 154 G CA 0.991 46.046 45.100 -0.074 0.000 0.635 154 G HN 0.744 nan 8.290 nan 0.000 0.509 155 A N 0.589 123.368 122.820 -0.068 0.000 1.889 155 A HA 0.574 4.894 4.320 0.000 0.000 0.209 155 A C 2.360 179.882 177.584 -0.105 0.000 1.315 155 A CA 2.424 54.419 52.037 -0.070 0.000 0.611 155 A CB -1.161 17.801 19.000 -0.062 0.000 0.950 155 A HN 1.819 nan 8.150 nan 0.000 0.477 156 G N -3.110 105.608 108.800 -0.136 0.000 3.224 156 G HA2 0.380 4.340 3.960 0.000 0.000 0.161 156 G HA3 0.380 4.340 3.960 0.000 0.000 0.161 156 G C 1.288 176.070 174.900 -0.198 0.000 1.872 156 G CA 0.593 45.563 45.100 -0.217 0.000 1.012 156 G HN 1.900 nan 8.290 nan 0.000 0.504 157 G N -1.308 107.367 108.800 -0.208 0.000 2.186 157 G HA2 -0.257 3.704 3.960 0.000 0.000 0.266 157 G HA3 -0.257 3.704 3.960 0.000 0.000 0.266 157 G C 0.779 175.597 174.900 -0.137 0.000 0.982 157 G CA 1.310 46.322 45.100 -0.147 0.000 0.670 157 G HN 1.444 nan 8.290 nan 0.000 0.533 158 S N -0.655 114.946 115.700 -0.166 0.000 2.561 158 S HA 0.248 4.718 4.470 0.000 0.000 0.294 158 S C 0.723 175.280 174.600 -0.072 0.000 1.294 158 S CA -0.082 58.045 58.200 -0.122 0.000 1.055 158 S CB 0.055 63.179 63.200 -0.126 0.000 0.819 158 S HN 0.495 nan 8.310 nan 0.000 0.503 159 I N 4.930 125.468 120.570 -0.054 0.000 2.308 159 I HA 0.145 4.316 4.170 0.000 0.000 0.293 159 I C 1.621 177.745 176.117 0.012 0.000 1.078 159 I CA 0.202 61.491 61.300 -0.017 0.000 1.292 159 I CB 1.164 39.138 38.000 -0.043 0.000 1.423 159 I HN 0.869 nan 8.210 nan 0.000 0.493 160 T N 1.301 115.886 114.554 0.052 0.000 3.081 160 T HA 0.372 4.723 4.350 0.000 0.000 0.250 160 T C 0.709 175.436 174.700 0.045 0.000 1.100 160 T CA 0.158 62.302 62.100 0.073 0.000 1.038 160 T CB 0.021 68.982 68.868 0.154 0.000 0.962 160 T HN 0.631 nan 8.240 nan 0.000 0.516 161 G N 1.065 109.886 108.800 0.036 0.000 2.752 161 G HA2 0.542 4.502 3.960 0.000 0.000 0.298 161 G HA3 0.542 4.502 3.960 0.000 0.000 0.298 161 G C -1.867 173.044 174.900 0.019 0.000 1.434 161 G CA -1.040 44.064 45.100 0.006 0.000 1.004 161 G HN 0.739 nan 8.290 nan 0.000 0.560 162 L N -0.242 120.989 121.223 0.013 0.000 2.476 162 L HA 0.960 5.300 4.340 0.000 0.000 0.269 162 L C -1.311 175.595 176.870 0.060 0.000 0.965 162 L CA -1.000 53.859 54.840 0.033 0.000 0.845 162 L CB 2.132 44.162 42.059 -0.047 0.000 1.259 162 L HN 0.282 nan 8.230 nan 0.000 0.403 163 K N 3.461 123.929 120.400 0.113 0.000 2.259 163 K HA 0.627 4.948 4.320 0.000 0.000 0.252 163 K C -0.972 175.789 176.600 0.268 0.000 0.936 163 K CA -0.279 56.117 56.287 0.182 0.000 0.810 163 K CB 1.644 34.212 32.500 0.114 0.000 1.143 163 K HN 0.450 nan 8.250 nan 0.000 0.427 164 F N 1.501 121.585 119.950 0.223 0.000 2.553 164 F HA 0.036 4.564 4.527 0.000 0.000 0.356 164 F C 1.305 177.253 175.800 0.247 0.000 1.142 164 F CA 0.103 58.262 58.000 0.264 0.000 1.322 164 F CB 0.377 39.474 39.000 0.161 0.000 1.126 164 F HN 0.432 nan 8.300 nan 0.000 0.599 165 N N 4.480 123.434 118.700 0.423 0.000 2.406 165 N HA 0.078 4.818 4.740 0.000 0.000 0.265 165 N C -1.968 173.696 175.510 0.257 0.000 1.203 165 N CA -1.782 51.473 53.050 0.342 0.000 0.945 165 N CB 0.793 39.336 38.487 0.093 0.000 1.165 165 N HN 0.141 nan 8.380 nan 0.000 0.485 166 P HA -0.113 nan 4.420 nan 0.000 0.216 166 P C 1.321 178.667 177.300 0.076 0.000 1.150 166 P CA 1.131 64.289 63.100 0.097 0.000 0.837 166 P CB 0.287 32.020 31.700 0.055 0.000 0.786 167 L N -2.223 119.059 121.223 0.099 0.000 2.291 167 L HA 0.013 4.354 4.340 0.000 0.000 0.214 167 L C 1.122 178.040 176.870 0.081 0.000 1.120 167 L CA 0.779 55.665 54.840 0.077 0.000 0.799 167 L CB -0.383 41.723 42.059 0.079 0.000 0.925 167 L HN 0.084 nan 8.230 nan 0.000 0.446 168 N N -0.616 118.147 118.700 0.105 0.000 2.599 168 N HA 0.013 4.753 4.740 0.000 0.000 0.283 168 N C 0.486 176.111 175.510 0.192 0.000 1.160 168 N CA 0.159 53.281 53.050 0.120 0.000 0.869 168 N CB 1.374 39.916 38.487 0.091 0.000 1.448 168 N HN -0.073 nan 8.380 nan 0.000 0.535 169 T N -0.025 114.665 114.554 0.228 0.000 3.160 169 T HA 0.053 4.403 4.350 0.000 0.000 0.257 169 T C 0.844 175.875 174.700 0.552 0.000 1.147 169 T CA 0.479 62.812 62.100 0.388 0.000 1.064 169 T CB -0.167 68.807 68.868 0.176 0.000 0.949 169 T HN 0.342 nan 8.240 nan 0.000 0.526 170 N N 1.349 120.287 118.700 0.396 0.000 2.467 170 N HA 0.104 4.844 4.740 0.000 0.000 0.184 170 N C 0.350 176.153 175.510 0.488 0.000 1.106 170 N CA 0.363 53.673 53.050 0.433 0.000 0.892 170 N CB 0.192 38.834 38.487 0.258 0.000 0.969 170 N HN 0.690 nan 8.380 nan 0.000 0.454 171 Q N -0.419 119.577 119.800 0.326 0.000 2.399 171 Q HA 0.540 4.880 4.340 0.000 0.000 0.276 171 Q C -0.997 174.979 176.000 -0.039 0.000 1.098 171 Q CA -0.918 54.870 55.803 -0.025 0.000 0.827 171 Q CB 2.231 30.868 28.738 -0.168 0.000 1.386 171 Q HN 0.129 nan 8.270 nan 0.000 0.443 172 F N -1.982 117.657 119.950 -0.517 0.000 2.620 172 F HA 0.679 5.206 4.527 0.000 0.000 0.320 172 F C -1.410 174.114 175.800 -0.461 0.000 1.069 172 F CA -1.234 56.488 58.000 -0.464 0.000 0.953 172 F CB 0.878 39.416 39.000 -0.771 0.000 1.322 172 F HN 0.377 nan 8.300 nan 0.000 0.479 173 Y N 0.868 121.109 120.300 -0.098 0.000 2.453 173 Y HA 0.782 5.332 4.550 0.000 0.000 0.326 173 Y C 0.039 175.953 175.900 0.024 0.000 1.186 173 Y CA -0.750 57.253 58.100 -0.162 0.000 1.200 173 Y CB 1.949 40.290 38.460 -0.198 0.000 1.247 173 Y HN 0.967 nan 8.280 nan 0.000 0.482 174 A N 0.625 123.524 122.820 0.131 0.000 2.517 174 A HA 0.628 4.948 4.320 0.000 0.000 0.297 174 A C -1.295 176.333 177.584 0.073 0.000 1.050 174 A CA -0.745 51.368 52.037 0.127 0.000 0.694 174 A CB 1.119 20.231 19.000 0.187 0.000 1.277 174 A HN 0.523 nan 8.150 nan 0.000 0.400 175 S N 1.295 117.039 115.700 0.075 0.000 2.404 175 S HA 0.524 4.994 4.470 0.000 0.000 0.309 175 S C 0.113 174.807 174.600 0.156 0.000 1.076 175 S CA -0.139 58.130 58.200 0.115 0.000 1.095 175 S CB 0.697 63.958 63.200 0.102 0.000 0.972 175 S HN 0.833 nan 8.310 nan 0.000 0.484 176 S N 3.012 118.832 115.700 0.199 0.000 2.549 176 S HA 0.406 4.876 4.470 0.000 0.000 0.297 176 S C 0.965 175.661 174.600 0.160 0.000 1.115 176 S CA -0.731 57.549 58.200 0.134 0.000 1.059 176 S CB 0.889 64.139 63.200 0.084 0.000 1.046 176 S HN 0.807 nan 8.310 nan 0.000 0.506 177 M N 3.127 122.696 119.600 -0.051 0.000 2.630 177 M HA 0.051 4.532 4.480 0.000 0.000 0.254 177 M C 1.062 177.185 176.300 -0.294 0.000 1.092 177 M CA 1.141 56.183 55.300 -0.431 0.000 1.087 177 M CB -0.178 31.981 32.600 -0.734 0.000 1.453 177 M HN 0.791 nan 8.290 nan 0.000 0.509 178 E N 0.067 120.215 120.200 -0.088 0.000 2.409 178 E HA -0.019 4.331 4.350 0.000 0.000 0.198 178 E C 0.942 177.584 176.600 0.071 0.000 1.024 178 E CA 0.665 57.048 56.400 -0.028 0.000 0.861 178 E CB 0.038 29.734 29.700 -0.006 0.000 0.788 178 E HN 0.751 nan 8.360 nan 0.000 0.521 179 G N 1.463 110.367 108.800 0.173 0.000 2.141 179 G HA2 -0.221 3.739 3.960 0.000 0.000 0.195 179 G HA3 -0.221 3.739 3.960 0.000 0.000 0.195 179 G C 0.155 175.293 174.900 0.397 0.000 1.012 179 G CA 0.208 45.427 45.100 0.198 0.000 0.696 179 G HN 0.284 nan 8.290 nan 0.000 0.508 180 T N -2.377 112.428 114.554 0.418 0.000 2.893 180 T HA 0.684 5.034 4.350 0.000 0.000 0.293 180 T C -0.424 174.407 174.700 0.219 0.000 1.027 180 T CA -0.106 62.196 62.100 0.336 0.000 0.988 180 T CB 2.407 71.372 68.868 0.161 0.000 1.043 180 T HN 0.392 nan 8.240 nan 0.000 0.461 181 T N 3.351 117.918 114.554 0.021 0.000 2.929 181 T HA 0.458 4.808 4.350 0.000 0.000 0.331 181 T C 0.069 174.797 174.700 0.047 0.000 1.120 181 T CA -0.756 61.317 62.100 -0.046 0.000 0.973 181 T CB 0.097 68.820 68.868 -0.241 0.000 1.036 181 T HN 0.518 nan 8.240 nan 0.000 0.502 182 R N 1.978 122.488 120.500 0.016 0.000 2.500 182 R HA 0.532 4.872 4.340 0.000 0.000 0.275 182 R C -0.374 175.837 176.300 -0.148 0.000 1.051 182 R CA -0.810 55.265 56.100 -0.042 0.000 1.088 182 R CB 0.678 30.908 30.300 -0.116 0.000 1.063 182 R HN 0.394 nan 8.270 nan 0.000 0.511 183 L N 2.573 123.686 121.223 -0.182 0.000 2.298 183 L HA 0.442 4.782 4.340 0.000 0.000 0.284 183 L C -1.114 175.438 176.870 -0.530 0.000 1.013 183 L CA -0.150 54.374 54.840 -0.527 0.000 0.824 183 L CB 1.193 43.010 42.059 -0.404 0.000 1.221 183 L HN 0.750 nan 8.230 nan 0.000 0.418 184 Q N 3.120 122.394 119.800 -0.877 0.000 2.379 184 Q HA 0.282 4.622 4.340 0.000 0.000 0.278 184 Q C -1.480 173.947 176.000 -0.954 0.000 1.068 184 Q CA -0.719 54.567 55.803 -0.861 0.000 0.816 184 Q CB 2.762 30.924 28.738 -0.959 0.000 1.387 184 Q HN 0.650 nan 8.270 nan 0.000 0.413 185 D N 1.485 121.606 120.400 -0.465 0.000 2.304 185 D HA 0.111 4.751 4.640 0.000 0.000 0.247 185 D C 0.417 176.692 176.300 -0.041 0.000 1.089 185 D CA 0.027 53.906 54.000 -0.202 0.000 0.910 185 D CB 0.731 41.501 40.800 -0.050 0.000 1.199 185 D HN 0.543 nan 8.370 nan 0.000 0.426 186 F N 1.289 121.377 119.950 0.229 0.000 2.293 186 F HA -0.063 4.465 4.527 0.000 0.000 0.300 186 F C 2.177 178.068 175.800 0.152 0.000 1.086 186 F CA 1.082 59.248 58.000 0.277 0.000 1.375 186 F CB -0.132 38.986 39.000 0.197 0.000 1.045 186 F HN 0.350 nan 8.300 nan 0.000 0.516 187 K N 1.189 121.750 120.400 0.269 0.000 2.715 187 K HA 0.384 4.704 4.320 0.000 0.000 0.248 187 K C 0.997 177.659 176.600 0.103 0.000 1.276 187 K CA 0.285 56.669 56.287 0.163 0.000 1.209 187 K CB -1.564 31.012 32.500 0.127 0.000 1.509 187 K HN 0.389 nan 8.250 nan 0.000 0.261 188 G N 2.872 111.737 108.800 0.109 0.000 1.993 188 G HA2 -0.249 3.712 3.960 0.000 0.000 0.241 188 G HA3 -0.249 3.712 3.960 0.000 0.000 0.241 188 G C -0.035 174.869 174.900 0.006 0.000 0.727 188 G CA 0.661 45.794 45.100 0.055 0.000 1.019 188 G HN 1.171 nan 8.290 nan 0.000 0.367 189 N N 0.513 119.191 118.700 -0.037 0.000 2.455 189 N HA 0.320 5.060 4.740 0.000 0.000 0.285 189 N C -0.322 175.118 175.510 -0.116 0.000 1.080 189 N CA -1.087 51.928 53.050 -0.058 0.000 0.932 189 N CB 1.052 39.520 38.487 -0.031 0.000 1.610 189 N HN 0.094 nan 8.380 nan 0.000 0.493 190 I N 1.205 121.705 120.570 -0.115 0.000 2.938 190 I HA -0.006 4.164 4.170 0.000 0.000 0.285 190 I C 1.042 177.084 176.117 -0.125 0.000 1.182 190 I CA -0.309 60.902 61.300 -0.147 0.000 1.388 190 I CB 0.549 38.485 38.000 -0.107 0.000 1.390 190 I HN 0.495 nan 8.210 nan 0.000 0.600 191 L N 2.834 123.975 121.223 -0.137 0.000 2.586 191 L HA 0.279 4.619 4.340 0.000 0.000 0.204 191 L C 0.241 177.061 176.870 -0.083 0.000 1.053 191 L CA 0.489 55.269 54.840 -0.101 0.000 0.856 191 L CB 0.177 42.171 42.059 -0.108 0.000 1.192 191 L HN 0.616 nan 8.230 nan 0.000 0.484 192 R N -0.896 119.560 120.500 -0.074 0.000 2.560 192 R HA 0.388 4.729 4.340 0.000 0.000 0.267 192 R C -1.605 174.673 176.300 -0.036 0.000 1.150 192 R CA -0.654 55.386 56.100 -0.100 0.000 0.997 192 R CB 0.816 30.991 30.300 -0.209 0.000 1.250 192 R HN -0.236 nan 8.270 nan 0.000 0.433 193 V N 4.890 124.777 119.914 -0.044 0.000 2.409 193 V HA 0.042 4.162 4.120 0.000 0.000 0.270 193 V C 1.017 177.117 176.094 0.009 0.000 1.019 193 V CA 0.368 62.680 62.300 0.020 0.000 1.066 193 V CB -0.481 31.349 31.823 0.011 0.000 1.021 193 V HN 0.714 nan 8.190 nan 0.000 0.476 194 F N 3.024 122.946 119.950 -0.045 0.000 2.234 194 F HA 0.193 4.721 4.527 0.000 0.000 0.299 194 F C 1.326 177.091 175.800 -0.059 0.000 1.087 194 F CA 1.185 59.161 58.000 -0.039 0.000 1.340 194 F CB 0.292 39.283 39.000 -0.016 0.000 1.031 194 F HN 0.606 nan 8.300 nan 0.000 0.500 195 A N -0.798 122.068 122.820 0.077 0.000 2.540 195 A HA 0.593 4.914 4.320 0.000 0.000 0.297 195 A C -0.724 176.961 177.584 0.167 0.000 1.056 195 A CA -0.391 51.675 52.037 0.048 0.000 0.700 195 A CB 0.835 19.768 19.000 -0.112 0.000 1.280 195 A HN 0.016 nan 8.150 nan 0.000 0.398 196 S N 0.334 116.175 115.700 0.234 0.000 2.634 196 S HA 0.691 5.161 4.470 0.000 0.000 0.296 196 S C 1.055 175.813 174.600 0.264 0.000 1.104 196 S CA 0.160 58.525 58.200 0.274 0.000 0.920 196 S CB 1.540 64.825 63.200 0.143 0.000 1.111 196 S HN 1.839 nan 8.310 nan 0.000 0.493 197 S N 0.772 116.570 115.700 0.163 0.000 2.338 197 S HA -0.105 4.365 4.470 0.000 0.000 0.218 197 S C 1.246 175.864 174.600 0.030 0.000 1.032 197 S CA 1.693 59.906 58.200 0.022 0.000 0.999 197 S CB -0.971 62.204 63.200 -0.042 0.000 0.905 197 S HN 1.395 nan 8.310 nan 0.000 0.439 198 D N 0.050 120.473 120.400 0.038 0.000 2.202 198 D HA -0.176 4.464 4.640 0.000 0.000 0.165 198 D C -0.509 175.799 176.300 0.014 0.000 1.170 198 D CA 1.934 55.951 54.000 0.028 0.000 1.110 198 D CB -2.124 38.695 40.800 0.032 0.000 1.160 198 D HN 0.550 nan 8.370 nan 0.000 0.496 199 T N 1.265 115.821 114.554 0.003 0.000 2.841 199 T HA 0.618 4.968 4.350 0.000 0.000 0.283 199 T C 0.095 174.803 174.700 0.015 0.000 1.000 199 T CA -0.582 61.520 62.100 0.003 0.000 0.977 199 T CB 2.123 70.986 68.868 -0.009 0.000 0.979 199 T HN 0.291 nan 8.240 nan 0.000 0.446 200 I N 2.908 123.496 120.570 0.029 0.000 2.882 200 I HA 0.211 4.381 4.170 0.000 0.000 0.286 200 I C 0.945 177.110 176.117 0.081 0.000 1.139 200 I CA 0.775 62.109 61.300 0.058 0.000 1.379 200 I CB -0.082 37.946 38.000 0.046 0.000 1.410 200 I HN 0.793 nan 8.210 nan 0.000 0.594 201 N N 2.898 121.702 118.700 0.173 0.000 2.967 201 N HA -0.218 4.522 4.740 0.000 0.000 0.212 201 N C -0.356 175.217 175.510 0.105 0.000 0.884 201 N CA 1.395 54.590 53.050 0.242 0.000 1.030 201 N CB -1.328 37.230 38.487 0.117 0.000 1.018 201 N HN 0.505 nan 8.380 nan 0.000 0.596 202 I N 1.575 122.157 120.570 0.020 0.000 2.312 202 I HA 0.384 4.555 4.170 0.000 0.000 0.290 202 I C 0.332 176.375 176.117 -0.124 0.000 1.008 202 I CA -0.738 60.450 61.300 -0.187 0.000 1.226 202 I CB 0.300 38.187 38.000 -0.188 0.000 1.371 202 I HN 0.193 nan 8.210 nan 0.000 0.468 203 W N 5.897 127.007 121.300 -0.317 0.000 3.165 203 W HA 0.775 5.435 4.660 0.000 0.000 0.351 203 W C -2.053 174.153 176.519 -0.521 0.000 1.164 203 W CA -1.196 55.895 57.345 -0.423 0.000 1.074 203 W CB 0.316 29.679 29.460 -0.161 0.000 1.499 203 W HN 0.013 nan 8.180 nan 0.000 0.600 204 F N 0.288 120.408 119.950 0.284 0.000 2.492 204 F HA 0.528 5.055 4.527 0.000 0.000 0.327 204 F C 0.521 176.444 175.800 0.205 0.000 1.079 204 F CA -0.795 57.278 58.000 0.121 0.000 0.967 204 F CB 1.541 40.593 39.000 0.087 0.000 1.169 204 F HN 0.462 nan 8.300 nan 0.000 0.472 205 C N -0.396 119.060 119.300 0.260 0.000 2.964 205 C HA 0.280 4.741 4.460 0.000 0.000 0.358 205 C C 0.118 175.167 174.990 0.097 0.000 1.289 205 C CA -0.020 59.105 59.018 0.179 0.000 1.856 205 C CB -0.420 27.367 27.740 0.078 0.000 2.488 205 C HN 0.773 nan 8.230 nan 0.000 0.604 206 S N 0.132 115.867 115.700 0.058 0.000 2.626 206 S HA 0.624 5.094 4.470 0.000 0.000 0.275 206 S C -1.270 173.291 174.600 -0.064 0.000 1.175 206 S CA -0.452 57.722 58.200 -0.044 0.000 0.982 206 S CB 0.631 63.792 63.200 -0.065 0.000 1.093 206 S HN 0.252 nan 8.310 nan 0.000 0.472 207 L N 2.395 123.555 121.223 -0.106 0.000 2.360 207 L HA 0.675 5.015 4.340 0.000 0.000 0.271 207 L C -0.144 176.639 176.870 -0.144 0.000 1.057 207 L CA -0.386 54.375 54.840 -0.132 0.000 0.803 207 L CB 1.708 43.702 42.059 -0.108 0.000 1.207 207 L HN 0.804 nan 8.230 nan 0.000 0.445 208 D N 0.068 120.379 120.400 -0.148 0.000 2.961 208 D HA 0.701 5.341 4.640 0.000 0.000 0.257 208 D C -1.394 174.757 176.300 -0.248 0.000 1.211 208 D CA 0.044 53.963 54.000 -0.136 0.000 1.066 208 D CB 2.291 43.060 40.800 -0.051 0.000 1.291 208 D HN 0.273 nan 8.370 nan 0.000 0.629 209 V N -1.517 118.269 119.914 -0.213 0.000 2.825 209 V HA 0.440 4.560 4.120 0.000 0.000 0.250 209 V C -1.857 174.126 176.094 -0.184 0.000 1.755 209 V CA -0.631 61.476 62.300 -0.320 0.000 0.875 209 V CB 0.791 32.261 31.823 -0.588 0.000 1.280 209 V HN 0.450 nan 8.190 nan 0.000 0.477 210 S N 3.886 119.493 115.700 -0.155 0.000 2.566 210 S HA 0.795 5.265 4.470 0.000 0.000 0.324 210 S C 1.259 175.818 174.600 -0.069 0.000 1.081 210 S CA 0.291 58.439 58.200 -0.086 0.000 1.105 210 S CB 1.406 64.564 63.200 -0.069 0.000 0.981 210 S HN 2.258 nan 8.310 nan 0.000 0.464 211 A N 4.153 126.948 122.820 -0.042 0.000 1.917 211 A HA -0.066 4.254 4.320 0.000 0.000 0.219 211 A C 2.443 180.017 177.584 -0.016 0.000 1.182 211 A CA 2.344 54.371 52.037 -0.017 0.000 0.633 211 A CB -1.267 17.730 19.000 -0.005 0.000 0.819 211 A HN 0.863 nan 8.150 nan 0.000 0.448 212 S N -0.070 115.615 115.700 -0.026 0.000 2.356 212 S HA -0.140 4.331 4.470 0.000 0.000 0.223 212 S C 2.049 176.640 174.600 -0.015 0.000 1.032 212 S CA 2.173 60.358 58.200 -0.025 0.000 1.005 212 S CB -0.408 62.767 63.200 -0.042 0.000 0.867 212 S HN 0.820 nan 8.310 nan 0.000 0.449 213 S N 0.009 115.697 115.700 -0.021 0.000 2.535 213 S HA 0.355 4.825 4.470 0.000 0.000 0.214 213 S C 0.558 175.152 174.600 -0.010 0.000 0.980 213 S CA -0.183 58.014 58.200 -0.004 0.000 0.907 213 S CB -0.194 63.006 63.200 -0.001 0.000 0.790 213 S HN 0.575 nan 8.310 nan 0.000 0.510 214 R N 0.432 120.920 120.500 -0.020 0.000 3.336 214 R HA -0.088 4.252 4.340 0.000 0.000 0.260 214 R C -0.759 175.520 176.300 -0.035 0.000 1.032 214 R CA 0.695 56.787 56.100 -0.014 0.000 0.693 214 R CB -1.678 28.633 30.300 0.018 0.000 1.134 214 R HN 0.405 nan 8.270 nan 0.000 0.433 215 M N -0.060 119.487 119.600 -0.088 0.000 2.705 215 M HA 0.566 5.046 4.480 0.000 0.000 0.311 215 M C -0.003 176.160 176.300 -0.227 0.000 1.214 215 M CA -0.915 54.306 55.300 -0.132 0.000 0.920 215 M CB 2.138 34.650 32.600 -0.145 0.000 1.687 215 M HN -0.104 nan 8.290 nan 0.000 0.481 216 V N 2.191 121.955 119.914 -0.250 0.000 2.612 216 V HA 0.562 4.683 4.120 0.000 0.000 0.301 216 V C -0.770 175.160 176.094 -0.274 0.000 1.059 216 V CA -0.891 61.188 62.300 -0.369 0.000 0.886 216 V CB 2.161 33.677 31.823 -0.512 0.000 1.007 216 V HN 0.686 nan 8.190 nan 0.000 0.426 217 V N 1.834 121.590 119.914 -0.264 0.000 2.495 217 V HA 0.864 4.984 4.120 0.000 0.000 0.298 217 V C -0.118 175.869 176.094 -0.179 0.000 1.031 217 V CA -0.436 61.739 62.300 -0.208 0.000 0.871 217 V CB 1.667 33.380 31.823 -0.184 0.000 0.988 217 V HN 0.844 nan 8.190 nan 0.000 0.432 218 T N 2.264 116.728 114.554 -0.149 0.000 2.861 218 T HA 0.738 5.088 4.350 0.000 0.000 0.287 218 T C 0.213 174.908 174.700 -0.008 0.000 1.003 218 T CA -0.376 61.644 62.100 -0.133 0.000 0.977 218 T CB 1.839 70.510 68.868 -0.328 0.000 0.996 218 T HN 1.153 nan 8.240 nan 0.000 0.448 219 G N 1.969 110.798 108.800 0.048 0.000 2.335 219 G HA2 0.550 4.510 3.960 0.000 0.000 0.316 219 G HA3 0.550 4.510 3.960 0.000 0.000 0.316 219 G C -0.464 174.553 174.900 0.195 0.000 1.129 219 G CA -0.746 44.412 45.100 0.096 0.000 0.899 219 G HN 0.768 nan 8.290 nan 0.000 0.448 220 D N 0.058 120.571 120.400 0.188 0.000 2.423 220 D HA 0.038 4.678 4.640 0.000 0.000 0.255 220 D C 1.078 177.268 176.300 -0.183 0.000 1.174 220 D CA -0.912 53.087 54.000 -0.001 0.000 1.008 220 D CB 0.672 41.378 40.800 -0.156 0.000 1.101 220 D HN 0.475 nan 8.370 nan 0.000 0.516 221 N N -0.863 117.574 118.700 -0.439 0.000 2.461 221 N HA -0.022 4.719 4.740 0.000 0.000 0.188 221 N C 0.610 175.911 175.510 -0.348 0.000 1.134 221 N CA -0.107 52.642 53.050 -0.502 0.000 0.878 221 N CB 0.257 38.112 38.487 -1.053 0.000 0.972 221 N HN 0.162 nan 8.380 nan 0.000 0.456 222 V N -1.108 118.656 119.914 -0.250 0.000 3.212 222 V HA 0.417 4.537 4.120 0.000 0.000 0.244 222 V C 1.601 177.655 176.094 -0.067 0.000 1.151 222 V CA 0.878 63.083 62.300 -0.157 0.000 1.119 222 V CB 0.467 32.204 31.823 -0.143 0.000 0.838 222 V HN 0.601 nan 8.190 nan 0.000 0.470 223 G N 0.299 109.077 108.800 -0.037 0.000 2.613 223 G HA2 -0.146 3.814 3.960 0.000 0.000 0.199 223 G HA3 -0.146 3.814 3.960 0.000 0.000 0.199 223 G C -0.169 174.775 174.900 0.074 0.000 0.991 223 G CA -0.270 44.863 45.100 0.055 0.000 0.756 223 G HN 0.486 nan 8.290 nan 0.000 0.515 224 N N 0.086 118.806 118.700 0.033 0.000 2.508 224 N HA 0.503 5.243 4.740 0.000 0.000 0.264 224 N C -0.329 175.230 175.510 0.081 0.000 1.216 224 N CA 0.125 53.204 53.050 0.049 0.000 0.943 224 N CB 1.988 40.502 38.487 0.044 0.000 1.113 224 N HN 0.108 nan 8.380 nan 0.000 0.447 225 V N 2.618 122.576 119.914 0.073 0.000 2.483 225 V HA 0.408 4.528 4.120 0.000 0.000 0.297 225 V C -0.147 176.038 176.094 0.151 0.000 1.027 225 V CA -0.655 61.697 62.300 0.087 0.000 0.855 225 V CB 0.931 32.769 31.823 0.025 0.000 0.995 225 V HN 0.525 nan 8.190 nan 0.000 0.424 226 I N 5.382 126.024 120.570 0.120 0.000 2.428 226 I HA 0.468 4.639 4.170 0.000 0.000 0.296 226 I C -0.546 175.583 176.117 0.020 0.000 0.985 226 I CA -0.597 60.781 61.300 0.130 0.000 1.260 226 I CB 1.663 39.717 38.000 0.089 0.000 1.389 226 I HN 0.315 nan 8.210 nan 0.000 0.484 227 L N 7.207 128.438 121.223 0.013 0.000 2.356 227 L HA 0.631 4.971 4.340 0.000 0.000 0.277 227 L C -1.478 175.326 176.870 -0.110 0.000 0.996 227 L CA -0.504 54.179 54.840 -0.262 0.000 0.822 227 L CB 1.568 43.060 42.059 -0.945 0.000 1.256 227 L HN 0.553 nan 8.230 nan 0.000 0.413 228 L N 3.909 125.081 121.223 -0.085 0.000 2.370 228 L HA 0.486 4.826 4.340 0.000 0.000 0.266 228 L C -0.140 176.748 176.870 0.030 0.000 1.002 228 L CA -0.596 54.268 54.840 0.039 0.000 0.818 228 L CB 2.100 44.288 42.059 0.216 0.000 1.325 228 L HN 0.722 nan 8.230 nan 0.000 0.418 229 N N 1.183 119.926 118.700 0.073 0.000 2.493 229 N HA 0.284 5.024 4.740 0.000 0.000 0.275 229 N C 0.289 175.934 175.510 0.224 0.000 1.186 229 N CA -0.498 52.602 53.050 0.082 0.000 0.978 229 N CB 0.772 39.291 38.487 0.052 0.000 1.184 229 N HN 0.665 nan 8.380 nan 0.000 0.487 230 M N 0.096 119.818 119.600 0.204 0.000 2.700 230 M HA -0.049 4.431 4.480 0.000 0.000 0.249 230 M C 0.087 176.613 176.300 0.377 0.000 1.082 230 M CA 0.607 56.125 55.300 0.363 0.000 1.077 230 M CB -0.180 32.547 32.600 0.211 0.000 1.477 230 M HN 0.606 nan 8.290 nan 0.000 0.529 231 D N 0.055 120.559 120.400 0.173 0.000 2.183 231 D HA 0.051 4.691 4.640 0.000 0.000 0.205 231 D C 1.663 177.859 176.300 -0.172 0.000 0.962 231 D CA 1.502 55.517 54.000 0.026 0.000 0.849 231 D CB 0.380 41.183 40.800 0.006 0.000 0.978 231 D HN 0.477 nan 8.370 nan 0.000 0.488 232 G N -0.061 108.653 108.800 -0.144 0.000 2.321 232 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 232 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 232 G C 0.044 174.867 174.900 -0.129 0.000 1.008 232 G CA -0.543 44.327 45.100 -0.385 0.000 0.739 232 G HN -0.001 nan 8.290 nan 0.000 0.502 233 K N 1.624 122.004 120.400 -0.032 0.000 2.322 233 K HA 0.303 4.623 4.320 0.000 0.000 0.283 233 K C 0.361 176.983 176.600 0.037 0.000 1.042 233 K CA -0.209 56.077 56.287 -0.001 0.000 0.958 233 K CB 1.222 33.728 32.500 0.010 0.000 0.984 233 K HN 0.469 nan 8.250 nan 0.000 0.473 234 E N 2.549 122.777 120.200 0.046 0.000 2.360 234 E HA 0.018 4.369 4.350 0.000 0.000 0.269 234 E C 0.423 177.094 176.600 0.119 0.000 1.022 234 E CA -0.062 56.388 56.400 0.083 0.000 0.887 234 E CB 0.626 30.375 29.700 0.083 0.000 0.990 234 E HN 0.313 nan 8.360 nan 0.000 0.426 235 L N 2.146 123.481 121.223 0.186 0.000 2.803 235 L HA 0.260 4.600 4.340 0.000 0.000 0.246 235 L C 0.218 177.453 176.870 0.608 0.000 1.100 235 L CA 0.003 55.032 54.840 0.315 0.000 0.919 235 L CB 0.415 42.619 42.059 0.241 0.000 1.285 235 L HN 0.481 nan 8.230 nan 0.000 0.522 236 W N -0.797 120.496 121.300 -0.013 0.000 2.894 236 W HA 0.344 5.004 4.660 0.000 0.000 0.345 236 W C 0.546 177.051 176.519 -0.023 0.000 1.152 236 W CA -0.695 56.631 57.345 -0.032 0.000 1.089 236 W CB 1.915 31.339 29.460 -0.060 0.000 1.454 236 W HN -0.184 nan 8.180 nan 0.000 0.589 237 N N 0.160 118.923 118.700 0.104 0.000 1.939 237 N HA -0.099 4.642 4.740 0.000 0.000 0.265 237 N C -0.180 175.320 175.510 -0.017 0.000 1.348 237 N CA 0.139 53.233 53.050 0.073 0.000 0.746 237 N CB 0.205 38.729 38.487 0.062 0.000 1.341 237 N HN 0.219 nan 8.380 nan 0.000 0.582 238 L N 1.933 123.075 121.223 -0.135 0.000 2.628 238 L HA 0.062 4.402 4.340 0.000 0.000 0.292 238 L C 0.698 177.513 176.870 -0.091 0.000 1.250 238 L CA 0.640 55.393 54.840 -0.146 0.000 0.892 238 L CB -0.645 41.270 42.059 -0.241 0.000 1.138 238 L HN 0.102 nan 8.230 nan 0.000 0.502 239 R N 3.288 123.764 120.500 -0.040 0.000 2.609 239 R HA 0.163 4.503 4.340 0.000 0.000 0.271 239 R C 1.266 177.576 176.300 0.017 0.000 1.403 239 R CA -0.020 56.079 56.100 -0.001 0.000 1.138 239 R CB 0.220 30.525 30.300 0.009 0.000 1.142 239 R HN 0.760 nan 8.270 nan 0.000 0.559 240 M N 1.214 120.809 119.600 -0.009 0.000 2.319 240 M HA -0.056 4.425 4.480 0.000 0.000 0.265 240 M C 0.347 176.622 176.300 -0.042 0.000 1.068 240 M CA 1.249 56.546 55.300 -0.005 0.000 1.118 240 M CB 0.054 32.492 32.600 -0.271 0.000 1.395 240 M HN 0.477 nan 8.290 nan 0.000 0.435 241 H N -0.818 118.314 119.070 0.102 0.000 2.797 241 H HA 0.290 4.846 4.556 0.000 0.000 0.372 241 H C 0.054 175.409 175.328 0.044 0.000 1.168 241 H CA -0.472 55.626 56.048 0.083 0.000 1.163 241 H CB 1.609 31.404 29.762 0.055 0.000 1.778 241 H HN -0.014 nan 8.280 nan 0.000 0.551 242 K N 0.651 121.148 120.400 0.163 0.000 2.361 242 K HA 0.118 4.439 4.320 0.000 0.000 0.196 242 K C 0.255 176.888 176.600 0.054 0.000 1.039 242 K CA 0.787 57.125 56.287 0.084 0.000 1.001 242 K CB 0.652 33.192 32.500 0.067 0.000 0.795 242 K HN 0.341 nan 8.250 nan 0.000 0.495 243 K N 0.526 120.963 120.400 0.062 0.000 2.283 243 K HA 0.208 4.528 4.320 0.000 0.000 0.257 243 K C -0.951 175.631 176.600 -0.031 0.000 1.066 243 K CA -1.004 55.283 56.287 0.001 0.000 0.891 243 K CB 1.349 33.849 32.500 -0.001 0.000 1.438 243 K HN -0.204 nan 8.250 nan 0.000 0.464 244 K N 1.669 122.021 120.400 -0.079 0.000 2.511 244 K HA -0.051 4.270 4.320 0.000 0.000 0.277 244 K C -0.663 175.870 176.600 -0.112 0.000 1.025 244 K CA 0.079 56.296 56.287 -0.116 0.000 1.112 244 K CB 0.164 32.594 32.500 -0.117 0.000 0.859 244 K HN 0.249 nan 8.250 nan 0.000 0.485 245 V N 6.408 126.256 119.914 -0.111 0.000 2.352 245 V HA -0.030 4.090 4.120 0.000 0.000 0.253 245 V C 1.557 177.598 176.094 -0.088 0.000 1.083 245 V CA 0.169 62.381 62.300 -0.147 0.000 0.993 245 V CB 0.204 31.980 31.823 -0.079 0.000 1.111 245 V HN 1.067 nan 8.190 nan 0.000 0.490 246 T N 0.797 115.299 114.554 -0.086 0.000 2.777 246 T HA -0.118 4.233 4.350 0.000 0.000 0.266 246 T C 0.733 175.452 174.700 0.031 0.000 1.040 246 T CA 1.026 63.116 62.100 -0.015 0.000 1.141 246 T CB 0.031 68.896 68.868 -0.006 0.000 0.868 246 T HN 0.601 nan 8.240 nan 0.000 0.444 247 H N -0.441 118.579 119.070 -0.083 0.000 2.947 247 H HA 0.604 5.160 4.556 0.000 0.000 0.354 247 H C -2.033 173.257 175.328 -0.063 0.000 1.085 247 H CA -0.838 55.175 56.048 -0.059 0.000 1.253 247 H CB 2.134 31.857 29.762 -0.065 0.000 1.757 247 H HN 0.066 nan 8.280 nan 0.000 0.523 248 V N 3.325 123.289 119.914 0.083 0.000 2.540 248 V HA 0.766 4.886 4.120 0.000 0.000 0.302 248 V C -0.465 175.720 176.094 0.152 0.000 1.035 248 V CA -0.429 61.931 62.300 0.100 0.000 0.873 248 V CB 1.422 33.237 31.823 -0.012 0.000 0.992 248 V HN 0.913 nan 8.190 nan 0.000 0.428 249 A N 6.037 128.963 122.820 0.177 0.000 2.466 249 A HA 0.765 5.085 4.320 0.000 0.000 0.284 249 A C -0.976 176.769 177.584 0.268 0.000 1.049 249 A CA -0.534 51.627 52.037 0.207 0.000 0.760 249 A CB 1.221 20.369 19.000 0.246 0.000 1.274 249 A HN 1.059 nan 8.150 nan 0.000 0.412 250 L N 0.451 121.819 121.223 0.242 0.000 2.307 250 L HA 0.672 5.012 4.340 0.000 0.000 0.282 250 L C 0.102 177.131 176.870 0.265 0.000 1.051 250 L CA -0.871 54.131 54.840 0.270 0.000 0.804 250 L CB 0.994 43.113 42.059 0.101 0.000 1.197 250 L HN 0.600 nan 8.230 nan 0.000 0.431 251 N N 4.140 122.914 118.700 0.123 0.000 2.359 251 N HA 0.047 4.787 4.740 0.000 0.000 0.261 251 N C -1.397 173.977 175.510 -0.228 0.000 1.267 251 N CA -0.917 51.902 53.050 -0.386 0.000 0.864 251 N CB 0.692 38.825 38.487 -0.591 0.000 1.063 251 N HN 0.545 nan 8.380 nan 0.000 0.474 252 P HA -0.094 nan 4.420 nan 0.000 0.220 252 P C 0.180 177.372 177.300 -0.179 0.000 1.148 252 P CA 1.128 64.153 63.100 -0.125 0.000 0.803 252 P CB 0.202 31.851 31.700 -0.085 0.000 0.782 253 C N -1.903 117.240 119.300 -0.262 0.000 3.183 253 C HA 0.364 4.825 4.460 0.000 0.000 0.285 253 C C 1.087 175.875 174.990 -0.337 0.000 1.313 253 C CA -0.226 58.636 59.018 -0.259 0.000 1.711 253 C CB -1.121 26.473 27.740 -0.243 0.000 2.135 253 C HN 0.285 nan 8.230 nan 0.000 0.651 254 C N 1.641 120.680 119.300 -0.435 0.000 3.123 254 C HA 0.285 4.745 4.460 0.000 0.000 0.284 254 C C 1.085 175.669 174.990 -0.678 0.000 1.076 254 C CA -0.591 58.030 59.018 -0.663 0.000 1.416 254 C CB -1.134 26.083 27.740 -0.872 0.000 1.841 254 C HN 0.506 nan 8.230 nan 0.000 0.501 255 D N 2.242 122.330 120.400 -0.520 0.000 2.248 255 D HA -0.176 4.464 4.640 0.000 0.000 0.191 255 D C 1.438 177.674 176.300 -0.106 0.000 1.013 255 D CA 2.071 55.918 54.000 -0.256 0.000 0.883 255 D CB 0.061 40.794 40.800 -0.110 0.000 0.915 255 D HN 0.915 nan 8.370 nan 0.000 0.448 256 W N -1.275 120.081 121.300 0.093 0.000 3.015 256 W HA 0.360 5.020 4.660 0.000 0.000 0.429 256 W C -0.432 176.211 176.519 0.208 0.000 0.976 256 W CA -0.876 56.536 57.345 0.112 0.000 2.086 256 W CB -0.818 28.708 29.460 0.109 0.000 1.125 256 W HN -0.220 nan 8.180 nan 0.000 0.721 257 F N 3.138 123.159 119.950 0.117 0.000 2.359 257 F HA 0.456 4.984 4.527 0.000 0.000 0.370 257 F C -0.632 175.282 175.800 0.191 0.000 1.077 257 F CA -1.074 57.021 58.000 0.160 0.000 1.136 257 F CB 0.503 39.387 39.000 -0.193 0.000 1.387 257 F HN -0.164 nan 8.300 nan 0.000 0.468 258 L N 4.920 126.245 121.223 0.170 0.000 2.289 258 L HA 0.782 5.122 4.340 0.000 0.000 0.285 258 L C -0.672 176.352 176.870 0.256 0.000 1.049 258 L CA -0.494 54.493 54.840 0.245 0.000 0.804 258 L CB 1.300 43.479 42.059 0.200 0.000 1.195 258 L HN 0.630 nan 8.230 nan 0.000 0.428 259 A N 3.273 126.224 122.820 0.218 0.000 2.303 259 A HA 0.729 5.049 4.320 0.000 0.000 0.320 259 A C -0.547 177.094 177.584 0.095 0.000 1.192 259 A CA -0.390 51.671 52.037 0.039 0.000 0.821 259 A CB 1.086 19.850 19.000 -0.394 0.000 1.188 259 A HN 0.698 nan 8.150 nan 0.000 0.492 260 T N 1.513 116.194 114.554 0.212 0.000 2.841 260 T HA 0.684 5.035 4.350 0.000 0.000 0.285 260 T C -0.215 174.562 174.700 0.129 0.000 0.991 260 T CA -0.129 62.104 62.100 0.221 0.000 0.966 260 T CB 1.606 70.737 68.868 0.438 0.000 0.962 260 T HN 1.148 nan 8.240 nan 0.000 0.438 261 A N 2.246 125.028 122.820 -0.064 0.000 2.337 261 A HA 0.906 5.227 4.320 0.000 0.000 0.329 261 A C -0.008 177.369 177.584 -0.344 0.000 1.146 261 A CA -0.737 51.195 52.037 -0.174 0.000 0.800 261 A CB 1.558 20.467 19.000 -0.152 0.000 1.220 261 A HN 0.743 nan 8.150 nan 0.000 0.472 262 S N 0.704 116.175 115.700 -0.382 0.000 2.661 262 S HA 0.438 4.908 4.470 0.000 0.000 0.285 262 S C 0.684 175.204 174.600 -0.133 0.000 1.138 262 S CA -0.226 57.764 58.200 -0.349 0.000 0.855 262 S CB 1.443 64.271 63.200 -0.620 0.000 1.136 262 S HN 0.836 nan 8.310 nan 0.000 0.484 263 V N 2.386 122.249 119.914 -0.085 0.000 2.867 263 V HA -0.097 4.023 4.120 0.000 0.000 0.260 263 V C 1.647 177.744 176.094 0.004 0.000 1.099 263 V CA 2.172 64.453 62.300 -0.031 0.000 1.122 263 V CB -0.986 30.821 31.823 -0.027 0.000 0.708 263 V HN 0.929 nan 8.190 nan 0.000 0.490 264 D N 0.176 120.591 120.400 0.025 0.000 2.379 264 D HA -0.165 4.475 4.640 0.000 0.000 0.243 264 D C 0.965 177.310 176.300 0.076 0.000 1.088 264 D CA 0.205 54.246 54.000 0.069 0.000 0.925 264 D CB -0.614 40.262 40.800 0.126 0.000 0.888 264 D HN 0.621 nan 8.370 nan 0.000 0.529 265 Q N -1.300 118.536 119.800 0.060 0.000 2.481 265 Q HA -0.186 4.154 4.340 0.000 0.000 0.258 265 Q C -0.335 175.754 176.000 0.148 0.000 0.961 265 Q CA 1.289 57.144 55.803 0.088 0.000 1.121 265 Q CB -2.893 25.895 28.738 0.083 0.000 1.503 265 Q HN 0.690 nan 8.270 nan 0.000 0.544 266 T N -3.534 111.101 114.554 0.135 0.000 2.916 266 T HA 0.754 5.104 4.350 0.000 0.000 0.292 266 T C -0.178 174.606 174.700 0.140 0.000 1.055 266 T CA -0.774 61.428 62.100 0.169 0.000 1.009 266 T CB 2.736 71.657 68.868 0.088 0.000 1.118 266 T HN 0.027 nan 8.240 nan 0.000 0.497 267 V N 1.655 121.633 119.914 0.107 0.000 2.487 267 V HA 0.635 4.756 4.120 0.000 0.000 0.298 267 V C -0.326 175.726 176.094 -0.070 0.000 1.028 267 V CA -0.842 61.468 62.300 0.018 0.000 0.860 267 V CB 1.655 33.432 31.823 -0.077 0.000 0.991 267 V HN 0.903 nan 8.190 nan 0.000 0.427 268 K N 3.746 124.155 120.400 0.015 0.000 2.203 268 K HA 0.764 5.084 4.320 0.000 0.000 0.251 268 K C -1.139 175.348 176.600 -0.189 0.000 0.944 268 K CA -0.299 55.835 56.287 -0.256 0.000 0.829 268 K CB 1.945 34.326 32.500 -0.199 0.000 1.125 268 K HN 0.570 nan 8.250 nan 0.000 0.430 269 I N 2.427 122.698 120.570 -0.499 0.000 2.465 269 I HA 0.471 4.641 4.170 0.000 0.000 0.291 269 I C -1.206 174.612 176.117 -0.500 0.000 1.014 269 I CA -0.702 60.387 61.300 -0.352 0.000 1.093 269 I CB 1.283 39.074 38.000 -0.348 0.000 1.267 269 I HN 0.499 nan 8.210 nan 0.000 0.431 270 W N 3.781 124.992 121.300 -0.148 0.000 2.975 270 W HA 0.462 5.122 4.660 0.000 0.000 0.342 270 W C -0.704 175.812 176.519 -0.004 0.000 1.168 270 W CA -0.494 56.859 57.345 0.013 0.000 1.141 270 W CB 0.888 30.436 29.460 0.146 0.000 1.445 270 W HN 0.210 nan 8.180 nan 0.000 0.560 271 D N 1.612 122.234 120.400 0.369 0.000 2.481 271 D HA 0.257 4.897 4.640 0.000 0.000 0.246 271 D C 0.553 177.082 176.300 0.380 0.000 1.109 271 D CA -0.357 53.852 54.000 0.347 0.000 0.845 271 D CB 1.494 42.381 40.800 0.145 0.000 1.160 271 D HN 0.479 nan 8.370 nan 0.000 0.534 272 L N 3.547 125.007 121.223 0.396 0.000 2.068 272 L HA 0.024 4.364 4.340 0.000 0.000 0.204 272 L C 2.337 179.412 176.870 0.341 0.000 1.076 272 L CA 0.432 55.507 54.840 0.392 0.000 0.753 272 L CB -0.706 41.326 42.059 -0.044 0.000 0.910 272 L HN 0.236 nan 8.230 nan 0.000 0.439 273 R N 0.387 120.974 120.500 0.145 0.000 2.120 273 R HA -0.170 4.171 4.340 0.000 0.000 0.234 273 R C 2.026 178.321 176.300 -0.009 0.000 1.123 273 R CA 1.567 57.687 56.100 0.032 0.000 0.975 273 R CB -0.812 29.429 30.300 -0.099 0.000 0.866 273 R HN 0.427 nan 8.270 nan 0.000 0.446 274 Q N 0.303 120.067 119.800 -0.060 0.000 2.178 274 Q HA 0.227 4.568 4.340 0.000 0.000 0.195 274 Q C -0.031 175.973 176.000 0.008 0.000 0.960 274 Q CA 0.967 56.727 55.803 -0.073 0.000 0.843 274 Q CB 0.881 29.521 28.738 -0.162 0.000 0.927 274 Q HN 0.199 nan 8.270 nan 0.000 0.487 275 V N 2.434 122.393 119.914 0.074 0.000 2.205 275 V HA 0.221 4.341 4.120 0.000 0.000 0.263 275 V C 0.153 176.300 176.094 0.087 0.000 1.138 275 V CA -0.199 62.142 62.300 0.068 0.000 1.059 275 V CB 0.519 32.379 31.823 0.062 0.000 1.232 275 V HN 0.264 nan 8.190 nan 0.000 0.469 276 R N 1.924 122.419 120.500 -0.008 0.000 2.073 276 R HA 0.080 4.420 4.340 0.000 0.000 0.229 276 R C 1.814 177.903 176.300 -0.353 0.000 1.120 276 R CA 0.750 56.633 56.100 -0.362 0.000 0.967 276 R CB -0.470 29.708 30.300 -0.205 0.000 0.862 276 R HN 0.623 nan 8.270 nan 0.000 0.436 277 G N 3.360 112.057 108.800 -0.171 0.000 2.384 277 G HA2 -0.148 3.813 3.960 0.000 0.000 0.289 277 G HA3 -0.148 3.813 3.960 0.000 0.000 0.289 277 G C -0.386 174.430 174.900 -0.140 0.000 0.823 277 G CA -0.186 44.830 45.100 -0.140 0.000 1.740 277 G HN 0.129 nan 8.290 nan 0.000 0.422 278 K N 1.113 121.408 120.400 -0.175 0.000 4.901 278 K HA -0.239 4.081 4.320 0.000 0.000 0.477 278 K C 1.097 177.658 176.600 -0.066 0.000 1.116 278 K CA 0.942 57.147 56.287 -0.136 0.000 1.104 278 K CB -1.032 31.407 32.500 -0.102 0.000 1.914 278 K HN 1.966 nan 8.250 nan 0.000 0.297 279 A N 2.730 125.545 122.820 -0.009 0.000 2.409 279 A HA -0.233 4.087 4.320 0.000 0.000 0.290 279 A C 0.523 178.191 177.584 0.140 0.000 1.440 279 A CA 1.594 53.749 52.037 0.196 0.000 0.775 279 A CB -0.935 18.143 19.000 0.129 0.000 1.069 279 A HN 0.636 nan 8.150 nan 0.000 0.389 280 S N -0.341 115.393 115.700 0.056 0.000 2.399 280 S HA 0.519 4.989 4.470 0.000 0.000 0.198 280 S C 0.574 174.878 174.600 -0.493 0.000 1.294 280 S CA -0.165 57.801 58.200 -0.390 0.000 1.237 280 S CB -0.543 62.486 63.200 -0.284 0.000 1.286 280 S HN 1.127 nan 8.310 nan 0.000 0.404 281 F N 0.553 120.226 119.950 -0.462 0.000 2.437 281 F HA 0.003 4.530 4.527 0.000 0.000 0.246 281 F C 1.251 176.750 175.800 -0.502 0.000 1.082 281 F CA 0.575 58.064 58.000 -0.853 0.000 1.233 281 F CB -0.156 37.726 39.000 -1.864 0.000 1.417 281 F HN 0.217 nan 8.300 nan 0.000 0.521 282 L N -3.260 117.873 121.223 -0.150 0.000 2.713 282 L HA 0.321 4.662 4.340 0.000 0.000 0.223 282 L C -0.908 175.684 176.870 -0.463 0.000 1.040 282 L CA -0.079 54.589 54.840 -0.287 0.000 0.894 282 L CB 0.555 42.494 42.059 -0.200 0.000 1.361 282 L HN 0.571 nan 8.230 nan 0.000 0.490 283 Y N -1.698 118.598 120.300 -0.008 0.000 2.544 283 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 283 Y C -0.410 175.272 175.900 -0.363 0.000 1.062 283 Y CA -0.858 57.212 58.100 -0.050 0.000 1.023 283 Y CB 2.103 40.542 38.460 -0.035 0.000 1.308 283 Y HN -0.341 nan 8.280 nan 0.000 0.457 284 S N 2.955 118.558 115.700 -0.160 0.000 2.647 284 S HA 0.695 5.165 4.470 0.000 0.000 0.300 284 S C -1.615 172.903 174.600 -0.136 0.000 1.129 284 S CA -0.638 57.334 58.200 -0.380 0.000 1.029 284 S CB 0.253 63.096 63.200 -0.596 0.000 1.007 284 S HN 0.579 nan 8.310 nan 0.000 0.484 285 L N 6.196 127.334 121.223 -0.142 0.000 2.265 285 L HA 0.548 4.888 4.340 0.000 0.000 0.289 285 L C -2.256 174.567 176.870 -0.077 0.000 1.033 285 L CA -2.126 52.641 54.840 -0.123 0.000 0.814 285 L CB 1.116 42.976 42.059 -0.332 0.000 1.203 285 L HN 0.424 nan 8.230 nan 0.000 0.423 286 P HA 0.253 nan 4.420 nan 0.000 0.278 286 P C -1.067 176.084 177.300 -0.248 0.000 1.238 286 P CA -0.074 62.983 63.100 -0.071 0.000 0.794 286 P CB 1.047 32.721 31.700 -0.043 0.000 0.955 287 H N 1.467 120.546 119.070 0.015 0.000 2.747 287 H HA 0.292 4.848 4.556 0.000 0.000 0.371 287 H C 1.269 176.560 175.328 -0.063 0.000 1.161 287 H CA -0.693 55.361 56.048 0.010 0.000 1.167 287 H CB 2.125 31.911 29.762 0.039 0.000 1.732 287 H HN 0.346 nan 8.280 nan 0.000 0.544 288 R N 0.266 120.756 120.500 -0.017 0.000 2.117 288 R HA -0.080 4.260 4.340 0.000 0.000 0.243 288 R C 0.178 176.115 176.300 -0.605 0.000 1.143 288 R CA 1.512 57.413 56.100 -0.332 0.000 0.968 288 R CB 0.129 30.197 30.300 -0.386 0.000 0.863 288 R HN 0.598 nan 8.270 nan 0.000 0.444 289 H N -2.209 116.927 119.070 0.110 0.000 3.220 289 H HA 0.371 4.927 4.556 0.000 0.000 0.299 289 H C -2.388 172.968 175.328 0.048 0.000 1.604 289 H CA -2.330 53.755 56.048 0.061 0.000 1.260 289 H CB 0.456 30.244 29.762 0.043 0.000 1.846 289 H HN -0.202 nan 8.280 nan 0.000 0.632 290 P HA 0.016 nan 4.420 nan 0.000 0.269 290 P C -0.341 176.966 177.300 0.012 0.000 1.209 290 P CA -0.036 63.096 63.100 0.054 0.000 0.776 290 P CB 0.596 32.312 31.700 0.025 0.000 0.876 291 V N 4.004 123.878 119.914 -0.068 0.000 2.407 291 V HA 0.138 4.259 4.120 0.000 0.000 0.278 291 V C 1.254 177.294 176.094 -0.091 0.000 1.037 291 V CA -0.073 62.136 62.300 -0.151 0.000 0.900 291 V CB 0.963 32.599 31.823 -0.312 0.000 0.983 291 V HN 0.488 nan 8.190 nan 0.000 0.459 292 N N 2.908 121.566 118.700 -0.069 0.000 2.333 292 N HA 0.204 4.944 4.740 0.000 0.000 0.178 292 N C 0.332 175.836 175.510 -0.009 0.000 1.018 292 N CA 1.024 54.058 53.050 -0.026 0.000 0.882 292 N CB 0.381 38.855 38.487 -0.021 0.000 0.984 292 N HN 0.824 nan 8.380 nan 0.000 0.434 293 A N -0.909 121.857 122.820 -0.091 0.000 2.594 293 A HA 0.767 5.087 4.320 0.000 0.000 0.296 293 A C -1.757 175.609 177.584 -0.363 0.000 1.056 293 A CA -0.401 51.533 52.037 -0.172 0.000 0.693 293 A CB 1.083 20.054 19.000 -0.048 0.000 1.278 293 A HN 0.072 nan 8.150 nan 0.000 0.408 294 A N 0.714 123.141 122.820 -0.655 0.000 2.499 294 A HA 0.655 4.975 4.320 0.000 0.000 0.280 294 A C -0.378 176.842 177.584 -0.607 0.000 1.135 294 A CA 0.089 51.844 52.037 -0.470 0.000 0.744 294 A CB 0.026 18.831 19.000 -0.326 0.000 1.213 294 A HN 2.412 nan 8.150 nan 0.000 0.434 295 C N 0.363 119.452 119.300 -0.353 0.000 2.563 295 C HA 0.887 5.347 4.460 0.000 0.000 0.314 295 C C -0.225 174.897 174.990 0.220 0.000 1.199 295 C CA -1.360 57.574 59.018 -0.139 0.000 1.564 295 C CB -0.246 27.509 27.740 0.025 0.000 2.173 295 C HN 0.654 nan 8.230 nan 0.000 0.485 296 F N 2.567 122.691 119.950 0.290 0.000 2.450 296 F HA 0.387 4.915 4.527 0.000 0.000 0.339 296 F C 1.607 177.435 175.800 0.046 0.000 1.146 296 F CA 0.444 58.587 58.000 0.238 0.000 1.267 296 F CB 0.964 40.039 39.000 0.125 0.000 1.178 296 F HN 0.891 nan 8.300 nan 0.000 0.585 297 S N 3.517 119.084 115.700 -0.221 0.000 2.580 297 S HA 0.307 4.777 4.470 0.000 0.000 0.274 297 S C -2.635 171.748 174.600 -0.361 0.000 1.329 297 S CA -1.527 56.036 58.200 -1.061 0.000 1.036 297 S CB 0.752 63.082 63.200 -1.450 0.000 0.919 297 S HN 0.295 nan 8.310 nan 0.000 0.515 298 P HA 0.137 nan 4.420 nan 0.000 0.263 298 P C 0.120 177.312 177.300 -0.180 0.000 1.195 298 P CA 0.946 63.959 63.100 -0.146 0.000 0.762 298 P CB 0.357 31.992 31.700 -0.108 0.000 0.799 299 D N 2.281 122.590 120.400 -0.152 0.000 2.413 299 D HA -0.169 4.472 4.640 0.000 0.000 0.171 299 D C 0.981 177.172 176.300 -0.182 0.000 0.895 299 D CA 1.763 55.667 54.000 -0.159 0.000 0.985 299 D CB -2.026 38.684 40.800 -0.150 0.000 1.047 299 D HN 0.635 nan 8.370 nan 0.000 0.486 300 G N 0.799 109.485 108.800 -0.189 0.000 2.347 300 G HA2 -0.025 3.935 3.960 0.000 0.000 0.247 300 G HA3 -0.025 3.935 3.960 0.000 0.000 0.247 300 G C 0.750 175.605 174.900 -0.075 0.000 1.037 300 G CA 1.585 46.535 45.100 -0.250 0.000 0.622 300 G HN 1.672 nan 8.290 nan 0.000 0.521 301 A N 0.044 122.814 122.820 -0.084 0.000 2.425 301 A HA 0.714 5.034 4.320 0.000 0.000 0.242 301 A C 0.946 178.556 177.584 0.043 0.000 1.077 301 A CA 1.315 53.306 52.037 -0.075 0.000 0.781 301 A CB 0.080 18.976 19.000 -0.174 0.000 1.020 301 A HN 1.755 nan 8.150 nan 0.000 0.494 302 R N -2.237 118.311 120.500 0.080 0.000 1.134 302 R HA -0.096 4.244 4.340 0.000 0.000 0.422 302 R C -1.202 175.487 176.300 0.649 0.000 1.353 302 R CA 0.615 56.894 56.100 0.298 0.000 1.224 302 R CB -1.348 29.012 30.300 0.100 0.000 3.509 302 R HN 1.040 nan 8.270 nan 0.000 0.499 303 L N 2.837 124.525 121.223 0.774 0.000 2.386 303 L HA 0.723 5.063 4.340 0.000 0.000 0.271 303 L C -1.371 175.854 176.870 0.590 0.000 0.993 303 L CA -0.906 54.309 54.840 0.626 0.000 0.819 303 L CB 1.839 44.130 42.059 0.387 0.000 1.294 303 L HN 0.587 nan 8.230 nan 0.000 0.414 304 L N 4.204 125.705 121.223 0.463 0.000 2.283 304 L HA 0.520 4.860 4.340 0.000 0.000 0.281 304 L C -0.390 176.484 176.870 0.005 0.000 1.033 304 L CA 0.371 55.294 54.840 0.138 0.000 0.848 304 L CB 1.000 42.863 42.059 -0.325 0.000 1.226 304 L HN 0.680 nan 8.230 nan 0.000 0.429 305 T N 3.228 117.836 114.554 0.091 0.000 2.771 305 T HA 0.426 4.776 4.350 0.000 0.000 0.291 305 T C -0.166 174.516 174.700 -0.029 0.000 0.954 305 T CA -0.102 62.019 62.100 0.035 0.000 1.045 305 T CB 0.459 69.490 68.868 0.271 0.000 0.917 305 T HN 0.621 nan 8.240 nan 0.000 0.484 306 T N 4.306 118.789 114.554 -0.118 0.000 2.842 306 T HA 0.316 4.666 4.350 0.000 0.000 0.308 306 T C 0.077 174.712 174.700 -0.108 0.000 1.041 306 T CA -1.100 60.917 62.100 -0.138 0.000 0.964 306 T CB 0.664 69.397 68.868 -0.226 0.000 0.972 306 T HN 0.698 nan 8.240 nan 0.000 0.460 307 D N 1.892 122.321 120.400 0.049 0.000 2.414 307 D HA 0.043 4.683 4.640 0.000 0.000 0.259 307 D C 1.100 177.529 176.300 0.214 0.000 1.269 307 D CA -0.623 53.442 54.000 0.108 0.000 1.028 307 D CB 0.804 41.727 40.800 0.204 0.000 1.093 307 D HN 0.437 nan 8.370 nan 0.000 0.545 308 Q N -1.079 118.836 119.800 0.190 0.000 2.389 308 Q HA -0.052 4.289 4.340 0.000 0.000 0.204 308 Q C 0.695 176.811 176.000 0.194 0.000 0.944 308 Q CA 0.797 56.703 55.803 0.171 0.000 0.908 308 Q CB 0.214 28.994 28.738 0.069 0.000 1.002 308 Q HN 0.255 nan 8.270 nan 0.000 0.493 309 K N -0.592 119.858 120.400 0.084 0.000 2.323 309 K HA 0.165 4.485 4.320 0.000 0.000 0.232 309 K C 0.534 176.934 176.600 -0.335 0.000 1.068 309 K CA 1.110 57.325 56.287 -0.121 0.000 0.892 309 K CB 0.751 32.989 32.500 -0.437 0.000 1.207 309 K HN -0.012 nan 8.250 nan 0.000 0.456 310 S N 0.105 115.660 115.700 -0.242 0.000 2.701 310 S HA 0.348 4.818 4.470 0.000 0.000 0.228 310 S C -0.871 173.706 174.600 -0.038 0.000 0.948 310 S CA -0.743 57.220 58.200 -0.396 0.000 1.129 310 S CB 0.426 63.539 63.200 -0.145 0.000 1.352 310 S HN 0.162 nan 8.310 nan 0.000 0.446 311 E N 1.294 121.572 120.200 0.130 0.000 2.278 311 E HA 0.542 4.892 4.350 0.000 0.000 0.272 311 E C -1.483 175.285 176.600 0.280 0.000 0.890 311 E CA -0.505 56.025 56.400 0.215 0.000 0.770 311 E CB 1.548 31.367 29.700 0.199 0.000 1.212 311 E HN 0.402 nan 8.360 nan 0.000 0.415 312 I N 3.195 123.860 120.570 0.158 0.000 2.493 312 I HA 0.498 4.669 4.170 0.000 0.000 0.298 312 I C -0.254 175.837 176.117 -0.043 0.000 0.998 312 I CA -0.682 60.646 61.300 0.046 0.000 1.137 312 I CB 1.757 39.723 38.000 -0.056 0.000 1.310 312 I HN 0.291 nan 8.210 nan 0.000 0.445 313 R N 3.896 124.393 120.500 -0.004 0.000 2.750 313 R HA 0.724 5.065 4.340 0.000 0.000 0.281 313 R C -1.476 174.814 176.300 -0.017 0.000 0.972 313 R CA -0.801 55.258 56.100 -0.069 0.000 0.912 313 R CB 2.615 32.919 30.300 0.005 0.000 1.187 313 R HN 0.282 nan 8.270 nan 0.000 0.464 314 V N 2.832 122.673 119.914 -0.122 0.000 2.435 314 V HA 0.394 4.515 4.120 0.000 0.000 0.290 314 V C -1.051 175.008 176.094 -0.058 0.000 1.030 314 V CA -0.675 61.663 62.300 0.062 0.000 0.881 314 V CB 1.154 33.041 31.823 0.107 0.000 0.983 314 V HN 0.597 nan 8.190 nan 0.000 0.445 315 Y N 2.145 122.568 120.300 0.205 0.000 2.328 315 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 315 Y C 0.634 176.626 175.900 0.152 0.000 0.960 315 Y CA -0.172 58.047 58.100 0.198 0.000 1.134 315 Y CB 2.127 40.782 38.460 0.324 0.000 1.166 315 Y HN 0.657 nan 8.280 nan 0.000 0.464 316 S N 1.958 117.678 115.700 0.033 0.000 2.592 316 S HA 0.442 4.912 4.470 0.000 0.000 0.271 316 S C 1.230 175.280 174.600 -0.915 0.000 1.326 316 S CA 0.068 58.108 58.200 -0.266 0.000 1.024 316 S CB 1.041 64.115 63.200 -0.209 0.000 0.921 316 S HN 0.879 nan 8.310 nan 0.000 0.527 317 A N 3.100 125.199 122.820 -1.202 0.000 1.969 317 A HA -0.009 4.311 4.320 0.000 0.000 0.218 317 A C 2.274 179.187 177.584 -1.118 0.000 1.169 317 A CA 1.767 52.684 52.037 -1.867 0.000 0.635 317 A CB -1.234 17.252 19.000 -0.857 0.000 0.810 317 A HN 1.257 nan 8.150 nan 0.000 0.445 318 S N -1.525 113.823 115.700 -0.588 0.000 2.507 318 S HA -0.047 4.423 4.470 0.000 0.000 0.235 318 S C 1.532 175.983 174.600 -0.249 0.000 0.988 318 S CA 1.321 59.333 58.200 -0.314 0.000 0.944 318 S CB 0.029 63.112 63.200 -0.194 0.000 0.762 318 S HN 0.584 nan 8.310 nan 0.000 0.526 319 Q N -0.364 119.228 119.800 -0.347 0.000 2.418 319 Q HA 0.335 4.675 4.340 0.000 0.000 0.176 319 Q C 0.109 175.992 176.000 -0.194 0.000 0.747 319 Q CA 0.813 56.514 55.803 -0.171 0.000 0.776 319 Q CB -0.267 28.434 28.738 -0.062 0.000 1.118 319 Q HN 0.464 nan 8.270 nan 0.000 0.570 320 W N -1.494 119.769 121.300 -0.061 0.000 0.423 320 W HA -0.304 4.356 4.660 0.000 0.000 0.216 320 W C 1.383 177.825 176.519 -0.127 0.000 0.920 320 W CA 0.640 57.880 57.345 -0.176 0.000 0.330 320 W CB -1.343 27.724 29.460 -0.656 0.000 1.913 320 W HN 0.400 nan 8.180 nan 0.000 1.099 321 D N 0.634 121.091 120.400 0.095 0.000 2.077 321 D HA -0.053 4.587 4.640 0.000 0.000 0.196 321 D C 1.410 177.878 176.300 0.280 0.000 0.986 321 D CA 1.966 56.090 54.000 0.208 0.000 0.829 321 D CB -0.268 40.706 40.800 0.289 0.000 0.983 321 D HN 0.185 nan 8.370 nan 0.000 0.453 322 C N 0.171 119.606 119.300 0.226 0.000 2.358 322 C HA 0.779 5.239 4.460 0.000 0.000 0.354 322 C C -2.551 172.458 174.990 0.030 0.000 1.183 322 C CA -1.945 57.167 59.018 0.157 0.000 2.150 322 C CB 1.407 29.179 27.740 0.055 0.000 2.361 322 C HN 0.079 nan 8.230 nan 0.000 0.535 323 P HA 0.205 nan 4.420 nan 0.000 0.275 323 P C 0.636 177.698 177.300 -0.396 0.000 1.228 323 P CA -0.324 62.303 63.100 -0.790 0.000 0.786 323 P CB 0.625 31.849 31.700 -0.793 0.000 0.927 324 L N 1.114 122.124 121.223 -0.355 0.000 2.023 324 L HA 0.162 4.503 4.340 0.000 0.000 0.205 324 L C 1.088 177.792 176.870 -0.276 0.000 1.073 324 L CA 1.697 56.415 54.840 -0.204 0.000 0.745 324 L CB -0.500 41.495 42.059 -0.108 0.000 0.900 324 L HN 0.548 nan 8.230 nan 0.000 0.435 325 G N -1.343 107.191 108.800 -0.443 0.000 2.798 325 G HA2 0.533 4.494 3.960 0.000 0.000 0.286 325 G HA3 0.533 4.494 3.960 0.000 0.000 0.286 325 G C -1.842 172.547 174.900 -0.851 0.000 1.389 325 G CA -0.508 44.074 45.100 -0.863 0.000 0.894 325 G HN 0.130 nan 8.290 nan 0.000 0.488 326 L N -1.015 119.472 121.223 -1.225 0.000 2.409 326 L HA 0.817 5.157 4.340 0.000 0.000 0.272 326 L C -1.318 175.162 176.870 -0.649 0.000 0.980 326 L CA -0.943 53.464 54.840 -0.721 0.000 0.826 326 L CB 1.858 43.634 42.059 -0.471 0.000 1.268 326 L HN 0.389 nan 8.230 nan 0.000 0.407 327 I N 5.498 125.864 120.570 -0.339 0.000 2.312 327 I HA 0.423 4.594 4.170 0.000 0.000 0.290 327 I C -2.116 173.956 176.117 -0.074 0.000 1.008 327 I CA -1.863 59.304 61.300 -0.221 0.000 1.226 327 I CB 1.625 39.324 38.000 -0.502 0.000 1.371 327 I HN 0.489 nan 8.210 nan 0.000 0.468 328 P HA 0.140 nan 4.420 nan 0.000 0.287 328 P C -0.927 176.610 177.300 0.395 0.000 1.281 328 P CA 0.173 63.427 63.100 0.257 0.000 0.781 328 P CB 0.667 32.540 31.700 0.288 0.000 0.903 329 H N 4.479 123.618 119.070 0.116 0.000 3.188 329 H HA 0.229 4.785 4.556 0.000 0.000 0.325 329 H C -2.995 172.047 175.328 -0.477 0.000 1.033 329 H CA -1.830 54.158 56.048 -0.100 0.000 1.443 329 H CB 2.522 32.359 29.762 0.125 0.000 1.968 329 H HN 0.183 nan 8.280 nan 0.000 0.449 330 P HA 0.103 nan 4.420 nan 0.000 0.271 330 P C 0.023 176.846 177.300 -0.795 0.000 1.220 330 P CA 0.455 62.884 63.100 -1.119 0.000 0.768 330 P CB 0.549 31.591 31.700 -1.096 0.000 0.848 331 H N 0.927 119.856 119.070 -0.234 0.000 3.881 331 H HA 0.261 4.818 4.556 0.000 0.000 0.266 331 H C 0.741 176.185 175.328 0.193 0.000 1.153 331 H CA -0.645 55.412 56.048 0.015 0.000 1.181 331 H CB -0.037 29.749 29.762 0.040 0.000 1.555 331 H HN 0.272 nan 8.280 nan 0.000 0.800 332 R N 1.697 122.297 120.500 0.166 0.000 3.242 332 R HA -0.251 4.090 4.340 0.000 0.000 0.675 332 R C -0.651 175.892 176.300 0.404 0.000 0.247 332 R CA 1.509 57.772 56.100 0.271 0.000 2.067 332 R CB -0.282 30.136 30.300 0.197 0.000 0.775 332 R HN 0.819 nan 8.270 nan 0.000 0.653 333 H N -0.429 118.768 119.070 0.212 0.000 2.459 333 H HA 0.657 5.213 4.556 0.000 0.000 0.332 333 H C -0.823 174.688 175.328 0.304 0.000 1.094 333 H CA -0.949 55.219 56.048 0.201 0.000 1.224 333 H CB 1.164 30.993 29.762 0.111 0.000 1.449 333 H HN 0.344 nan 8.280 nan 0.000 0.484 334 F N 1.991 121.962 119.950 0.034 0.000 2.631 334 F HA 0.195 4.723 4.527 0.000 0.000 0.328 334 F C 0.927 176.736 175.800 0.015 0.000 1.067 334 F CA -0.951 57.035 58.000 -0.023 0.000 0.969 334 F CB 2.236 41.225 39.000 -0.018 0.000 1.332 334 F HN 0.630 nan 8.300 nan 0.000 0.490 335 Q N 0.999 120.413 119.800 -0.643 0.000 1.858 335 Q HA -0.126 4.215 4.340 0.000 0.000 0.224 335 Q C 0.761 176.775 176.000 0.024 0.000 0.980 335 Q CA 1.903 57.533 55.803 -0.288 0.000 0.868 335 Q CB -0.776 27.732 28.738 -0.384 0.000 0.920 335 Q HN 0.610 nan 8.270 nan 0.000 0.427 336 H N 0.438 119.553 119.070 0.074 0.000 2.768 336 H HA 0.292 4.848 4.556 0.000 0.000 0.228 336 H C -0.923 174.540 175.328 0.225 0.000 1.812 336 H CA -0.146 55.992 56.048 0.151 0.000 1.273 336 H CB -0.717 29.128 29.762 0.138 0.000 1.631 336 H HN 0.166 nan 8.280 nan 0.000 0.526 337 L N 1.170 122.515 121.223 0.203 0.000 2.406 337 L HA 0.311 4.652 4.340 0.000 0.000 0.272 337 L C -0.411 176.492 176.870 0.055 0.000 0.980 337 L CA -0.617 54.300 54.840 0.128 0.000 0.831 337 L CB 1.775 43.909 42.059 0.126 0.000 1.253 337 L HN 0.009 nan 8.230 nan 0.000 0.406 338 T N 5.237 119.806 114.554 0.025 0.000 2.902 338 T HA 0.180 4.530 4.350 0.000 0.000 0.301 338 T C -2.438 172.288 174.700 0.043 0.000 1.012 338 T CA -0.448 61.666 62.100 0.024 0.000 1.151 338 T CB 0.213 69.095 68.868 0.024 0.000 0.946 338 T HN 0.465 nan 8.240 nan 0.000 0.542 339 P HA 0.118 nan 4.420 nan 0.000 0.263 339 P C -0.024 177.307 177.300 0.052 0.000 1.195 339 P CA -0.281 62.862 63.100 0.071 0.000 0.762 339 P CB 0.154 31.895 31.700 0.068 0.000 0.799 340 I N 4.056 124.660 120.570 0.056 0.000 2.710 340 I HA -0.033 4.137 4.170 0.000 0.000 0.286 340 I C 1.028 177.124 176.117 -0.034 0.000 1.181 340 I CA 1.143 62.463 61.300 0.033 0.000 1.430 340 I CB 0.021 38.071 38.000 0.084 0.000 1.367 340 I HN 0.179 nan 8.210 nan 0.000 0.577 341 K N 5.460 125.851 120.400 -0.015 0.000 2.443 341 K HA 0.731 5.051 4.320 0.000 0.000 0.252 341 K C -0.961 175.616 176.600 -0.040 0.000 0.933 341 K CA -0.882 55.383 56.287 -0.036 0.000 0.792 341 K CB 1.986 34.508 32.500 0.037 0.000 1.185 341 K HN 0.621 nan 8.250 nan 0.000 0.425 342 A N 1.846 124.607 122.820 -0.099 0.000 2.354 342 A HA 0.742 5.062 4.320 0.000 0.000 0.269 342 A C -0.533 176.976 177.584 -0.126 0.000 1.109 342 A CA -0.226 51.744 52.037 -0.111 0.000 0.800 342 A CB 0.663 19.561 19.000 -0.170 0.000 1.045 342 A HN 0.768 nan 8.150 nan 0.000 0.489 343 A N 1.143 123.903 122.820 -0.100 0.000 2.515 343 A HA 0.702 5.022 4.320 0.000 0.000 0.296 343 A C -1.182 176.367 177.584 -0.059 0.000 1.094 343 A CA -0.667 51.342 52.037 -0.046 0.000 0.718 343 A CB 0.633 19.707 19.000 0.124 0.000 1.307 343 A HN 0.862 nan 8.150 nan 0.000 0.408 344 W N -0.100 121.311 121.300 0.185 0.000 2.237 344 W HA 0.495 5.155 4.660 0.000 0.000 0.335 344 W C 0.609 177.283 176.519 0.257 0.000 1.230 344 W CA 0.436 57.902 57.345 0.202 0.000 1.253 344 W CB 0.530 30.083 29.460 0.156 0.000 1.129 344 W HN 0.831 nan 8.180 nan 0.000 0.590 345 H N 4.419 123.749 119.070 0.432 0.000 2.722 345 H HA 0.097 4.653 4.556 0.000 0.000 0.328 345 H C -1.179 174.212 175.328 0.106 0.000 1.067 345 H CA -1.373 54.798 56.048 0.206 0.000 1.447 345 H CB 1.364 31.063 29.762 -0.105 0.000 1.469 345 H HN 0.070 nan 8.280 nan 0.000 0.544 346 P HA -0.168 nan 4.420 nan 0.000 0.221 346 P C 0.476 177.695 177.300 -0.136 0.000 1.145 346 P CA 1.393 64.390 63.100 -0.172 0.000 0.795 346 P CB 0.512 32.052 31.700 -0.266 0.000 0.775 347 R N -2.197 118.270 120.500 -0.054 0.000 2.191 347 R HA 0.182 4.522 4.340 0.000 0.000 0.187 347 R C 0.919 177.064 176.300 -0.259 0.000 1.078 347 R CA 0.133 56.114 56.100 -0.199 0.000 1.139 347 R CB -0.181 29.851 30.300 -0.447 0.000 1.120 347 R HN 0.187 nan 8.270 nan 0.000 0.536 348 Y N 1.496 121.784 120.300 -0.019 0.000 2.326 348 Y HA 0.152 4.703 4.550 0.000 0.000 0.324 348 Y C 0.947 176.810 175.900 -0.061 0.000 1.291 348 Y CA -0.535 57.430 58.100 -0.225 0.000 1.348 348 Y CB 0.444 38.543 38.460 -0.602 0.000 1.294 348 Y HN -0.016 nan 8.280 nan 0.000 0.525 349 N N 2.621 121.408 118.700 0.145 0.000 3.050 349 N HA 0.183 4.924 4.740 0.000 0.000 0.289 349 N C -1.651 174.012 175.510 0.255 0.000 1.209 349 N CA 0.190 53.356 53.050 0.192 0.000 1.154 349 N CB -0.527 38.037 38.487 0.128 0.000 1.444 349 N HN 0.510 nan 8.380 nan 0.000 0.529 350 L N 1.890 123.304 121.223 0.319 0.000 2.327 350 L HA 0.635 4.975 4.340 0.000 0.000 0.258 350 L C -0.468 176.581 176.870 0.298 0.000 1.024 350 L CA -0.947 54.054 54.840 0.269 0.000 0.825 350 L CB 2.305 44.459 42.059 0.159 0.000 1.386 350 L HN 0.090 nan 8.230 nan 0.000 0.417 351 I N 1.703 122.387 120.570 0.191 0.000 2.436 351 I HA 0.440 4.610 4.170 0.000 0.000 0.289 351 I C -0.555 175.645 176.117 0.138 0.000 1.010 351 I CA -1.018 60.323 61.300 0.068 0.000 1.098 351 I CB 2.054 40.005 38.000 -0.080 0.000 1.266 351 I HN 0.195 nan 8.210 nan 0.000 0.434 352 V N 4.945 124.936 119.914 0.128 0.000 2.472 352 V HA 0.857 4.977 4.120 0.000 0.000 0.290 352 V C -0.166 175.936 176.094 0.013 0.000 1.037 352 V CA -0.639 61.711 62.300 0.084 0.000 0.908 352 V CB 1.366 33.242 31.823 0.089 0.000 0.985 352 V HN 0.545 nan 8.190 nan 0.000 0.454 353 V N 0.577 120.483 119.914 -0.013 0.000 3.120 353 V HA 0.869 4.989 4.120 0.000 0.000 0.303 353 V C 0.366 176.523 176.094 0.104 0.000 1.238 353 V CA -0.352 61.966 62.300 0.031 0.000 1.008 353 V CB 1.388 33.208 31.823 -0.006 0.000 1.064 353 V HN 1.207 nan 8.190 nan 0.000 0.434 354 G N 1.185 110.089 108.800 0.174 0.000 2.349 354 G HA2 0.498 4.458 3.960 0.000 0.000 0.281 354 G HA3 0.498 4.458 3.960 0.000 0.000 0.281 354 G C -0.160 174.942 174.900 0.336 0.000 1.182 354 G CA -0.423 44.797 45.100 0.200 0.000 0.899 354 G HN 0.975 nan 8.290 nan 0.000 0.455 355 R N 2.096 122.781 120.500 0.309 0.000 2.441 355 R HA 0.330 4.670 4.340 0.000 0.000 0.284 355 R C -1.197 175.193 176.300 0.150 0.000 1.070 355 R CA -0.661 55.562 56.100 0.205 0.000 1.047 355 R CB 0.548 30.962 30.300 0.191 0.000 1.016 355 R HN 0.622 nan 8.270 nan 0.000 0.477 356 Y N 6.323 126.542 120.300 -0.135 0.000 2.681 356 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 356 Y C -2.284 173.524 175.900 -0.154 0.000 1.029 356 Y CA -2.821 55.216 58.100 -0.104 0.000 1.279 356 Y CB 1.296 39.715 38.460 -0.069 0.000 1.096 356 Y HN 0.633 nan 8.280 nan 0.000 0.580 357 P HA -0.127 nan 4.420 nan 0.000 0.261 357 P C -1.031 176.052 177.300 -0.362 0.000 1.158 357 P CA 0.958 63.934 63.100 -0.206 0.000 0.758 357 P CB 0.475 32.127 31.700 -0.079 0.000 0.763 358 D N 4.131 124.384 120.400 -0.244 0.000 2.620 358 D HA 0.217 4.857 4.640 0.000 0.000 0.252 358 D C -1.814 174.472 176.300 -0.023 0.000 1.207 358 D CA -2.449 51.434 54.000 -0.195 0.000 0.884 358 D CB 1.198 41.875 40.800 -0.205 0.000 1.262 358 D HN 0.064 nan 8.370 nan 0.000 0.552 359 P HA -0.072 nan 4.420 nan 0.000 0.226 359 P C 0.334 177.647 177.300 0.022 0.000 1.146 359 P CA 0.687 63.789 63.100 0.003 0.000 0.773 359 P CB 0.477 32.172 31.700 -0.008 0.000 0.772 360 N N -1.136 117.583 118.700 0.032 0.000 2.322 360 N HA 0.034 4.774 4.740 0.000 0.000 0.181 360 N C 0.305 175.854 175.510 0.066 0.000 1.088 360 N CA -0.186 52.886 53.050 0.037 0.000 0.885 360 N CB -0.255 38.250 38.487 0.030 0.000 1.013 360 N HN 0.194 nan 8.380 nan 0.000 0.472 361 F N 2.663 122.576 119.950 -0.062 0.000 2.495 361 F HA 0.149 4.677 4.527 0.000 0.000 0.365 361 F C 0.438 176.218 175.800 -0.034 0.000 1.090 361 F CA -0.629 57.337 58.000 -0.056 0.000 1.235 361 F CB 0.608 39.553 39.000 -0.093 0.000 1.119 361 F HN -0.306 nan 8.300 nan 0.000 0.562 362 K N 5.175 125.112 120.400 -0.772 0.000 2.166 362 K HA 0.117 4.437 4.320 0.000 0.000 0.273 362 K C -0.222 175.892 176.600 -0.810 0.000 1.095 362 K CA -0.111 55.815 56.287 -0.601 0.000 0.985 362 K CB -0.171 32.094 32.500 -0.391 0.000 1.172 362 K HN 0.598 nan 8.250 nan 0.000 0.401 363 S N 1.396 116.856 115.700 -0.402 0.000 2.531 363 S HA -0.042 4.428 4.470 0.000 0.000 0.279 363 S C 1.152 175.700 174.600 -0.087 0.000 1.305 363 S CA -0.879 57.263 58.200 -0.097 0.000 1.058 363 S CB 1.164 64.426 63.200 0.104 0.000 0.899 363 S HN 0.739 nan 8.310 nan 0.000 0.493 364 C N 3.540 122.834 119.300 -0.009 0.000 2.505 364 C HA 0.044 4.504 4.460 0.000 0.000 0.279 364 C C 1.620 176.591 174.990 -0.033 0.000 1.316 364 C CA 0.906 59.913 59.018 -0.017 0.000 1.720 364 C CB -1.324 26.438 27.740 0.037 0.000 2.050 364 C HN 0.950 nan 8.230 nan 0.000 0.493 365 T N 0.251 114.801 114.554 -0.008 0.000 2.910 365 T HA 0.343 4.694 4.350 0.000 0.000 0.293 365 T C -1.200 173.413 174.700 -0.146 0.000 1.015 365 T CA -0.886 61.160 62.100 -0.091 0.000 1.094 365 T CB 1.035 69.877 68.868 -0.042 0.000 0.968 365 T HN 0.384 nan 8.240 nan 0.000 0.521 366 P HA 0.068 nan 4.420 nan 0.000 0.231 366 P C -0.503 176.699 177.300 -0.164 0.000 1.168 366 P CA 0.448 63.357 63.100 -0.317 0.000 0.779 366 P CB -0.041 31.358 31.700 -0.501 0.000 0.844 367 Y N 0.427 120.727 120.300 -0.000 0.000 2.356 367 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 367 Y C 0.689 176.571 175.900 -0.030 0.000 0.958 367 Y CA -1.027 57.060 58.100 -0.021 0.000 1.196 367 Y CB 1.505 39.943 38.460 -0.037 0.000 1.137 367 Y HN -0.263 nan 8.280 nan 0.000 0.485 368 E N 5.824 126.090 120.200 0.110 0.000 2.255 368 E HA 0.381 4.731 4.350 0.000 0.000 0.245 368 E C -0.890 175.700 176.600 -0.017 0.000 0.909 368 E CA -0.182 56.244 56.400 0.043 0.000 0.747 368 E CB 1.595 31.328 29.700 0.055 0.000 1.215 368 E HN 0.715 nan 8.360 nan 0.000 0.424 369 L N 0.981 122.146 121.223 -0.096 0.000 2.299 369 L HA 0.528 4.868 4.340 0.000 0.000 0.268 369 L C 0.667 177.484 176.870 -0.089 0.000 1.012 369 L CA -1.244 53.481 54.840 -0.191 0.000 0.816 369 L CB 0.895 42.588 42.059 -0.610 0.000 1.355 369 L HN 0.115 nan 8.230 nan 0.000 0.457 370 R N 0.541 121.067 120.500 0.044 0.000 4.556 370 R HA 0.119 4.459 4.340 0.000 0.000 0.197 370 R C -0.065 176.414 176.300 0.299 0.000 1.791 370 R CA -0.043 56.181 56.100 0.207 0.000 1.526 370 R CB -0.581 29.881 30.300 0.270 0.000 1.410 370 R HN 0.465 nan 8.270 nan 0.000 0.826 371 T N -0.598 114.035 114.554 0.132 0.000 2.918 371 T HA 0.405 4.755 4.350 0.000 0.000 0.283 371 T C 0.340 175.108 174.700 0.113 0.000 1.001 371 T CA -0.676 61.518 62.100 0.157 0.000 1.041 371 T CB 0.648 69.505 68.868 -0.020 0.000 1.028 371 T HN 0.246 nan 8.240 nan 0.000 0.511 372 I N 3.933 124.524 120.570 0.034 0.000 2.322 372 I HA 0.225 4.396 4.170 0.000 0.000 0.292 372 I C -0.255 175.789 176.117 -0.122 0.000 1.060 372 I CA -0.552 60.708 61.300 -0.067 0.000 1.309 372 I CB 0.761 38.616 38.000 -0.241 0.000 1.415 372 I HN 0.624 nan 8.210 nan 0.000 0.492 373 D N 6.311 126.645 120.400 -0.109 0.000 2.256 373 D HA 0.323 4.963 4.640 0.000 0.000 0.250 373 D C -0.488 175.614 176.300 -0.329 0.000 1.093 373 D CA -0.034 53.793 54.000 -0.289 0.000 0.882 373 D CB 1.991 42.570 40.800 -0.369 0.000 1.185 373 D HN 0.033 nan 8.370 nan 0.000 0.437 374 V N 3.480 123.157 119.914 -0.395 0.000 2.376 374 V HA 0.354 4.475 4.120 0.000 0.000 0.287 374 V C -0.422 175.471 176.094 -0.336 0.000 1.015 374 V CA -0.731 61.436 62.300 -0.222 0.000 0.834 374 V CB 0.366 32.150 31.823 -0.065 0.000 1.001 374 V HN 0.360 nan 8.190 nan 0.000 0.428 375 F N 2.012 121.958 119.950 -0.007 0.000 2.403 375 F HA 0.355 4.882 4.527 0.000 0.000 0.326 375 F C 1.542 177.368 175.800 0.043 0.000 1.081 375 F CA -0.247 57.759 58.000 0.010 0.000 1.041 375 F CB 1.057 40.048 39.000 -0.013 0.000 1.234 375 F HN 0.518 nan 8.300 nan 0.000 0.503 376 D N 1.095 121.668 120.400 0.289 0.000 2.106 376 D HA -0.106 4.534 4.640 0.000 0.000 0.194 376 D C 1.748 178.178 176.300 0.216 0.000 0.988 376 D CA 2.402 56.519 54.000 0.194 0.000 0.845 376 D CB -0.079 40.819 40.800 0.164 0.000 0.990 376 D HN 0.800 nan 8.370 nan 0.000 0.448 377 G N -0.198 108.738 108.800 0.227 0.000 2.284 377 G HA2 -0.237 3.724 3.960 0.000 0.000 0.201 377 G HA3 -0.237 3.724 3.960 0.000 0.000 0.201 377 G C 1.046 176.091 174.900 0.241 0.000 0.998 377 G CA 0.576 45.828 45.100 0.254 0.000 0.651 377 G HN 0.457 nan 8.290 nan 0.000 0.489 378 N N -0.031 118.785 118.700 0.193 0.000 2.564 378 N HA 0.141 4.881 4.740 0.000 0.000 0.202 378 N C 2.289 177.919 175.510 0.199 0.000 1.052 378 N CA 0.878 54.028 53.050 0.168 0.000 0.872 378 N CB 0.268 38.821 38.487 0.110 0.000 1.303 378 N HN 0.342 nan 8.380 nan 0.000 0.440 379 S N -0.235 115.568 115.700 0.170 0.000 2.336 379 S HA 0.187 4.657 4.470 0.000 0.000 0.216 379 S C 1.486 176.252 174.600 0.276 0.000 1.032 379 S CA 0.773 59.060 58.200 0.146 0.000 0.973 379 S CB -0.359 62.890 63.200 0.081 0.000 0.888 379 S HN 0.429 nan 8.310 nan 0.000 0.455 380 G N 1.913 110.888 108.800 0.291 0.000 2.309 380 G HA2 -0.103 3.858 3.960 0.000 0.000 0.183 380 G HA3 -0.103 3.858 3.960 0.000 0.000 0.183 380 G C -0.397 174.701 174.900 0.330 0.000 1.063 380 G CA -0.115 45.189 45.100 0.341 0.000 0.768 380 G HN 0.872 nan 8.290 nan 0.000 0.490 381 K N -1.474 119.174 120.400 0.414 0.000 2.562 381 K HA 0.715 5.035 4.320 0.000 0.000 0.267 381 K C -0.365 176.435 176.600 0.333 0.000 0.938 381 K CA -1.343 55.178 56.287 0.390 0.000 0.840 381 K CB 1.194 33.797 32.500 0.172 0.000 1.390 381 K HN 0.436 nan 8.250 nan 0.000 0.428 382 M N 3.797 123.529 119.600 0.220 0.000 2.217 382 M HA 0.159 4.639 4.480 0.000 0.000 0.352 382 M C -0.178 176.082 176.300 -0.067 0.000 1.376 382 M CA 0.123 55.383 55.300 -0.067 0.000 1.107 382 M CB 0.668 33.215 32.600 -0.089 0.000 1.723 382 M HN 0.883 nan 8.290 nan 0.000 0.461 383 M N 4.334 123.861 119.600 -0.121 0.000 2.567 383 M HA 0.254 4.734 4.480 0.000 0.000 0.261 383 M C 0.078 176.320 176.300 -0.096 0.000 1.180 383 M CA 0.532 55.791 55.300 -0.068 0.000 1.143 383 M CB -0.803 31.778 32.600 -0.033 0.000 1.319 383 M HN 0.927 nan 8.290 nan 0.000 0.490 384 C N -1.356 117.854 119.300 -0.150 0.000 3.037 384 C HA 0.535 4.995 4.460 0.000 0.000 0.335 384 C C -1.824 173.064 174.990 -0.171 0.000 1.333 384 C CA -1.235 57.703 59.018 -0.134 0.000 1.211 384 C CB 1.023 28.699 27.740 -0.108 0.000 1.377 384 C HN 0.417 nan 8.230 nan 0.000 0.451 385 Q N 0.739 120.465 119.800 -0.124 0.000 2.345 385 Q HA 0.754 5.095 4.340 0.000 0.000 0.268 385 Q C -1.338 174.604 176.000 -0.097 0.000 1.054 385 Q CA -0.485 55.252 55.803 -0.111 0.000 0.835 385 Q CB 2.510 31.210 28.738 -0.065 0.000 1.339 385 Q HN 0.780 nan 8.270 nan 0.000 0.447 386 L N 2.433 123.577 121.223 -0.132 0.000 2.356 386 L HA 0.527 4.867 4.340 0.000 0.000 0.277 386 L C -1.525 175.368 176.870 0.037 0.000 0.996 386 L CA -0.858 53.851 54.840 -0.219 0.000 0.822 386 L CB 1.268 42.897 42.059 -0.715 0.000 1.256 386 L HN 0.603 nan 8.230 nan 0.000 0.413 387 Y N 3.005 123.356 120.300 0.085 0.000 2.390 387 Y HA 0.295 4.846 4.550 0.000 0.000 0.324 387 Y C -1.417 174.652 175.900 0.282 0.000 1.151 387 Y CA -1.065 57.156 58.100 0.202 0.000 1.053 387 Y CB 1.716 40.232 38.460 0.093 0.000 1.277 387 Y HN 0.450 nan 8.280 nan 0.000 0.432 388 D N 8.831 129.165 120.400 -0.110 0.000 2.454 388 D HA 0.321 4.961 4.640 0.000 0.000 0.247 388 D C -2.883 173.124 176.300 -0.487 0.000 1.129 388 D CA -1.794 52.089 54.000 -0.194 0.000 0.877 388 D CB 2.230 42.931 40.800 -0.165 0.000 1.082 388 D HN 0.195 nan 8.370 nan 0.000 0.537 389 P HA 0.013 nan 4.420 nan 0.000 0.268 389 P C 0.434 177.602 177.300 -0.220 0.000 1.208 389 P CA 0.570 63.463 63.100 -0.345 0.000 0.777 389 P CB 0.539 32.176 31.700 -0.104 0.000 0.875 390 E N -0.469 119.627 120.200 -0.174 0.000 3.916 390 E HA -0.222 4.129 4.350 0.000 0.000 0.331 390 E C -0.398 176.092 176.600 -0.183 0.000 0.729 390 E CA 1.459 57.772 56.400 -0.144 0.000 1.222 390 E CB -2.160 27.471 29.700 -0.115 0.000 1.633 390 E HN 0.347 nan 8.360 nan 0.000 0.437 391 S N -1.147 114.417 115.700 -0.226 0.000 2.658 391 S HA 0.190 4.661 4.470 0.000 0.000 0.277 391 S C 0.234 174.706 174.600 -0.214 0.000 1.078 391 S CA 0.188 58.239 58.200 -0.249 0.000 1.124 391 S CB 1.049 64.080 63.200 -0.282 0.000 1.016 391 S HN 0.259 nan 8.310 nan 0.000 0.543 392 S N 1.196 116.764 115.700 -0.220 0.000 2.592 392 S HA 0.717 5.187 4.470 0.000 0.000 0.271 392 S C 0.485 175.065 174.600 -0.034 0.000 1.326 392 S CA 0.136 58.271 58.200 -0.109 0.000 1.024 392 S CB 1.275 64.347 63.200 -0.214 0.000 0.921 392 S HN 0.631 nan 8.310 nan 0.000 0.527 393 G N 0.453 109.285 108.800 0.053 0.000 2.650 393 G HA2 0.511 4.471 3.960 0.000 0.000 0.310 393 G HA3 0.511 4.471 3.960 0.000 0.000 0.310 393 G C -1.542 173.409 174.900 0.084 0.000 1.270 393 G CA -0.923 44.213 45.100 0.059 0.000 0.810 393 G HN 0.559 nan 8.290 nan 0.000 0.493 394 I N 1.523 122.108 120.570 0.024 0.000 2.505 394 I HA 0.298 4.469 4.170 0.000 0.000 0.287 394 I C 0.924 177.063 176.117 0.037 0.000 1.104 394 I CA 0.216 61.514 61.300 -0.003 0.000 1.387 394 I CB 1.580 39.456 38.000 -0.207 0.000 1.404 394 I HN 0.223 nan 8.210 nan 0.000 0.528 395 S N 4.527 120.278 115.700 0.085 0.000 2.681 395 S HA 0.181 4.652 4.470 0.000 0.000 0.313 395 S C 1.313 175.959 174.600 0.078 0.000 1.137 395 S CA -0.470 57.790 58.200 0.101 0.000 1.045 395 S CB 0.057 63.338 63.200 0.135 0.000 1.208 395 S HN 0.724 nan 8.310 nan 0.000 0.523 396 S N 4.568 120.302 115.700 0.056 0.000 2.365 396 S HA -0.033 4.438 4.470 0.000 0.000 0.221 396 S C 0.683 175.318 174.600 0.059 0.000 1.037 396 S CA 1.059 59.289 58.200 0.049 0.000 1.060 396 S CB -0.292 62.933 63.200 0.041 0.000 0.974 396 S HN 0.693 nan 8.310 nan 0.000 0.427 397 L N 1.891 123.152 121.223 0.063 0.000 2.325 397 L HA 0.506 4.847 4.340 0.000 0.000 0.278 397 L C -0.585 176.326 176.870 0.069 0.000 1.023 397 L CA -0.537 54.342 54.840 0.065 0.000 0.811 397 L CB 0.983 43.080 42.059 0.064 0.000 1.249 397 L HN 0.192 nan 8.230 nan 0.000 0.431 398 N N 2.134 120.871 118.700 0.061 0.000 2.519 398 N HA 0.344 5.085 4.740 0.000 0.000 0.291 398 N C -1.396 174.144 175.510 0.050 0.000 1.107 398 N CA -0.553 52.517 53.050 0.032 0.000 0.904 398 N CB 2.798 41.261 38.487 -0.039 0.000 1.500 398 N HN 0.533 nan 8.380 nan 0.000 0.510 399 E N 0.975 121.249 120.200 0.124 0.000 2.238 399 E HA 0.512 4.862 4.350 0.000 0.000 0.267 399 E C -1.181 175.600 176.600 0.301 0.000 0.887 399 E CA -0.463 56.098 56.400 0.268 0.000 0.769 399 E CB 1.551 31.524 29.700 0.456 0.000 1.187 399 E HN 0.224 nan 8.360 nan 0.000 0.416 400 F N 1.508 121.608 119.950 0.251 0.000 2.370 400 F HA 0.300 4.827 4.527 0.000 0.000 0.319 400 F C 1.479 176.965 175.800 -0.522 0.000 1.129 400 F CA -0.225 57.794 58.000 0.032 0.000 1.109 400 F CB 0.609 39.547 39.000 -0.103 0.000 1.262 400 F HN 0.410 nan 8.300 nan 0.000 0.534 401 N N 3.002 121.318 118.700 -0.641 0.000 2.206 401 N HA -0.098 4.642 4.740 0.000 0.000 0.226 401 N C -1.561 173.578 175.510 -0.617 0.000 1.272 401 N CA -0.500 51.840 53.050 -1.183 0.000 0.863 401 N CB 0.281 38.422 38.487 -0.577 0.000 1.092 401 N HN 0.286 nan 8.380 nan 0.000 0.440 402 P HA -0.219 nan 4.420 nan 0.000 0.215 402 P C 1.082 178.247 177.300 -0.225 0.000 1.163 402 P CA 1.829 64.789 63.100 -0.235 0.000 0.894 402 P CB 0.051 31.662 31.700 -0.149 0.000 0.791 403 M N -1.944 117.535 119.600 -0.201 0.000 2.476 403 M HA 0.073 4.554 4.480 0.000 0.000 0.262 403 M C 1.042 177.278 176.300 -0.108 0.000 1.079 403 M CA 1.271 56.501 55.300 -0.117 0.000 1.104 403 M CB -0.905 31.671 32.600 -0.039 0.000 1.409 403 M HN 0.076 nan 8.290 nan 0.000 0.467 404 G N 2.943 111.631 108.800 -0.187 0.000 2.314 404 G HA2 -0.222 3.739 3.960 0.000 0.000 0.292 404 G HA3 -0.222 3.739 3.960 0.000 0.000 0.292 404 G C -0.146 174.952 174.900 0.330 0.000 1.059 404 G CA 0.619 45.614 45.100 -0.174 0.000 0.982 404 G HN 0.715 nan 8.290 nan 0.000 0.505 405 D N -1.206 119.418 120.400 0.374 0.000 2.582 405 D HA 0.242 4.882 4.640 0.000 0.000 0.246 405 D C 0.287 176.918 176.300 0.552 0.000 1.334 405 D CA 0.473 54.815 54.000 0.570 0.000 0.805 405 D CB 0.198 41.218 40.800 0.366 0.000 1.087 405 D HN 0.274 nan 8.370 nan 0.000 0.499 406 T N 0.606 115.505 114.554 0.576 0.000 3.041 406 T HA 0.413 4.763 4.350 0.000 0.000 0.321 406 T C -1.461 173.605 174.700 0.611 0.000 1.184 406 T CA -0.697 61.700 62.100 0.495 0.000 1.050 406 T CB 2.183 71.264 68.868 0.355 0.000 1.159 406 T HN 0.072 nan 8.240 nan 0.000 0.469 407 L N 3.056 124.602 121.223 0.539 0.000 2.298 407 L HA 0.849 5.189 4.340 0.000 0.000 0.284 407 L C -0.206 176.905 176.870 0.403 0.000 1.013 407 L CA -0.512 54.483 54.840 0.259 0.000 0.824 407 L CB 0.597 42.614 42.059 -0.069 0.000 1.221 407 L HN 0.865 nan 8.230 nan 0.000 0.418 408 A N 3.606 126.690 122.820 0.440 0.000 2.289 408 A HA 0.744 5.064 4.320 0.000 0.000 0.298 408 A C -0.268 177.427 177.584 0.185 0.000 1.208 408 A CA -0.332 51.852 52.037 0.246 0.000 0.845 408 A CB 0.333 19.320 19.000 -0.022 0.000 1.125 408 A HN 0.715 nan 8.150 nan 0.000 0.517 409 S N 1.586 117.406 115.700 0.200 0.000 2.640 409 S HA 0.533 5.003 4.470 0.000 0.000 0.320 409 S C 0.072 174.749 174.600 0.128 0.000 1.097 409 S CA -0.278 58.041 58.200 0.198 0.000 1.092 409 S CB 1.433 64.860 63.200 0.379 0.000 0.988 409 S HN 1.171 nan 8.310 nan 0.000 0.470 410 A N 4.751 127.623 122.820 0.087 0.000 2.544 410 A HA 0.350 4.670 4.320 0.000 0.000 0.301 410 A C 0.368 178.006 177.584 0.089 0.000 1.368 410 A CA -0.039 52.035 52.037 0.061 0.000 1.045 410 A CB -0.375 18.648 19.000 0.038 0.000 1.129 410 A HN 0.820 nan 8.150 nan 0.000 0.540 411 M N 3.694 123.364 119.600 0.117 0.000 3.512 411 M HA 0.207 4.687 4.480 0.000 0.000 0.231 411 M C 1.441 177.837 176.300 0.160 0.000 1.345 411 M CA 0.846 56.229 55.300 0.138 0.000 1.504 411 M CB -0.503 32.188 32.600 0.151 0.000 1.074 411 M HN 1.156 nan 8.290 nan 0.000 0.615 412 G N 1.877 110.746 108.800 0.115 0.000 4.862 412 G HA2 -0.401 3.559 3.960 0.000 0.000 0.344 412 G HA3 -0.401 3.559 3.960 0.000 0.000 0.344 412 G C 0.619 175.612 174.900 0.155 0.000 1.365 412 G CA 1.172 46.350 45.100 0.130 0.000 1.066 412 G HN 0.608 nan 8.290 nan 0.000 0.808 413 Y N 1.941 122.275 120.300 0.057 0.000 2.481 413 Y HA 0.478 5.028 4.550 0.000 0.000 0.258 413 Y C 1.537 177.284 175.900 -0.255 0.000 1.103 413 Y CA 0.684 58.749 58.100 -0.059 0.000 1.287 413 Y CB 0.548 38.960 38.460 -0.081 0.000 1.108 413 Y HN 0.553 nan 8.280 nan 0.000 0.529 414 H N -0.274 118.873 119.070 0.129 0.000 2.651 414 H HA 0.517 5.074 4.556 0.000 0.000 0.353 414 H C -1.097 174.204 175.328 -0.045 0.000 1.178 414 H CA -0.552 55.515 56.048 0.032 0.000 1.224 414 H CB 1.741 31.530 29.762 0.046 0.000 1.702 414 H HN -0.109 nan 8.280 nan 0.000 0.550 415 I N 2.524 123.143 120.570 0.080 0.000 2.389 415 I HA 0.243 4.413 4.170 0.000 0.000 0.288 415 I C -0.926 175.268 176.117 0.128 0.000 0.999 415 I CA -0.236 61.115 61.300 0.085 0.000 1.129 415 I CB 1.074 39.133 38.000 0.097 0.000 1.288 415 I HN 0.158 nan 8.210 nan 0.000 0.444 416 L N 6.540 127.802 121.223 0.067 0.000 2.346 416 L HA 0.593 4.933 4.340 0.000 0.000 0.276 416 L C -0.810 176.000 176.870 -0.101 0.000 1.006 416 L CA -0.900 53.896 54.840 -0.072 0.000 0.817 416 L CB 2.146 44.114 42.059 -0.152 0.000 1.272 416 L HN 0.382 nan 8.230 nan 0.000 0.421 417 I N 1.717 122.125 120.570 -0.269 0.000 2.420 417 I HA 0.227 4.397 4.170 0.000 0.000 0.282 417 I C -0.958 175.002 176.117 -0.262 0.000 1.019 417 I CA -0.549 60.574 61.300 -0.295 0.000 1.130 417 I CB 1.090 38.669 38.000 -0.701 0.000 1.262 417 I HN 0.536 nan 8.210 nan 0.000 0.454 418 W N 5.086 126.341 121.300 -0.075 0.000 2.361 418 W HA 0.584 5.244 4.660 0.000 0.000 0.309 418 W C 0.690 177.155 176.519 -0.090 0.000 1.122 418 W CA -0.283 57.049 57.345 -0.021 0.000 1.208 418 W CB 1.438 30.969 29.460 0.118 0.000 1.246 418 W HN 0.390 nan 8.180 nan 0.000 0.490 419 S N 1.571 117.234 115.700 -0.062 0.000 2.556 419 S HA 0.272 4.743 4.470 0.000 0.000 0.271 419 S C -1.053 173.235 174.600 -0.521 0.000 1.135 419 S CA -0.807 57.152 58.200 -0.401 0.000 0.858 419 S CB 1.480 64.553 63.200 -0.211 0.000 1.114 419 S HN 0.494 nan 8.310 nan 0.000 0.468 420 Q N 1.890 121.246 119.800 -0.741 0.000 2.313 420 Q HA 0.425 4.766 4.340 0.000 0.000 0.266 420 Q C 0.728 176.638 176.000 -0.151 0.000 0.989 420 Q CA 0.453 56.043 55.803 -0.355 0.000 0.890 420 Q CB 0.458 29.078 28.738 -0.196 0.000 1.200 420 Q HN 0.865 nan 8.270 nan 0.000 0.396 421 E N 0.000 120.152 120.200 -0.079 0.000 2.725 421 E HA 0.000 4.350 4.350 0.000 0.000 0.291 421 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 421 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440