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 3e74_1_C DATA FIRST_RESID 2 DATA SEQUENCE SFDLIIKNGT VILENEARVV DIAVKGGKIA AIGQDLGDAK EVXDASGLVV DATA SEQUENCE SPGXVDAHTH IXXXXXXXXX XYETGTRAAA KGGITTXIEX PLNQLPATVD DATA SEQUENCE RASIELKFDA AKGKLTIDAA QLGGLVSYNI DRLHELDEVG VVGFXCFVXX DATA SEQUENCE XXXXXXXXXX RDVNDWQFFK GAQKLGELGQ PVLVHCENAL ICDELGEEAK DATA SEQUENCE REGRVTAHDY VASRPVFTEV EAIRRVLYLA KVAGCRLHVC HVSSPEGVEE DATA SEQUENCE VTRARQEGQD ITCESCPHYF VLDTDQFEEI GTLAKCSPPI RDLENQKGXW DATA SEQUENCE EKLFNGEIDC LVSDHSPCPP EXKAGNIXKA WGGIAGLQSC XDVXFDEAVQ DATA SEQUENCE KRGXSLPXFG KLXATNAADI FGLQQKGRIA PGKDADFVFI QPNSSYVLTN DATA SEQUENCE DDLEYRHKVS PYVGRTIGAR ITKTILRGDV IYDIEQGFPV APKGQFILKH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.527 174.600 -0.122 0.000 1.055 2 S CA 0.000 58.061 58.200 -0.231 0.000 1.107 2 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 3 F N 2.428 122.387 119.950 0.015 0.000 2.471 3 F HA 0.243 4.770 4.527 -0.000 0.000 0.353 3 F C 1.786 177.599 175.800 0.022 0.000 1.113 3 F CA -0.606 57.407 58.000 0.021 0.000 1.262 3 F CB 0.291 39.306 39.000 0.024 0.000 1.146 3 F HN 0.553 nan 8.300 nan 0.000 0.578 4 D N 1.142 121.678 120.400 0.226 0.000 2.219 4 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 4 D C 0.438 176.811 176.300 0.122 0.000 0.970 4 D CA 1.327 55.405 54.000 0.130 0.000 0.851 4 D CB 0.411 41.269 40.800 0.097 0.000 0.943 4 D HN 0.163 nan 8.370 nan 0.000 0.488 5 L N -0.076 121.231 121.223 0.140 0.000 2.582 5 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 5 L C -1.980 174.926 176.870 0.060 0.000 0.974 5 L CA -0.521 54.378 54.840 0.099 0.000 0.851 5 L CB 2.244 44.355 42.059 0.086 0.000 1.424 5 L HN -0.244 nan 8.230 nan 0.000 0.412 6 I N 3.985 124.581 120.570 0.043 0.000 2.533 6 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 6 I C -0.578 175.526 176.117 -0.021 0.000 1.056 6 I CA -0.567 60.723 61.300 -0.016 0.000 1.057 6 I CB 2.518 40.528 38.000 0.015 0.000 1.240 6 I HN 0.464 nan 8.210 nan 0.000 0.423 7 I N 6.094 126.616 120.570 -0.081 0.000 2.330 7 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 7 I C -0.243 175.786 176.117 -0.146 0.000 1.001 7 I CA -0.505 60.733 61.300 -0.103 0.000 1.193 7 I CB 1.214 39.102 38.000 -0.187 0.000 1.345 7 I HN 0.423 nan 8.210 nan 0.000 0.461 8 K N 4.754 125.087 120.400 -0.113 0.000 2.156 8 K HA 0.411 4.731 4.320 -0.000 0.000 0.250 8 K C 0.413 176.936 176.600 -0.129 0.000 0.955 8 K CA -0.491 55.733 56.287 -0.106 0.000 0.855 8 K CB 0.836 33.300 32.500 -0.059 0.000 1.101 8 K HN 0.517 nan 8.250 nan 0.000 0.434 9 N N -0.475 118.158 118.700 -0.112 0.000 2.678 9 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 9 N C -0.082 175.344 175.510 -0.140 0.000 1.136 9 N CA 1.306 54.293 53.050 -0.106 0.000 0.757 9 N CB -1.697 36.743 38.487 -0.079 0.000 1.135 9 N HN 0.732 nan 8.380 nan 0.000 0.565 10 G N -0.664 108.016 108.800 -0.201 0.000 2.476 10 G HA2 0.441 4.401 3.960 -0.000 0.000 0.286 10 G HA3 0.441 4.401 3.960 -0.000 0.000 0.286 10 G C -0.177 174.616 174.900 -0.178 0.000 1.177 10 G CA -0.168 44.785 45.100 -0.245 0.000 0.870 10 G HN 0.060 nan 8.290 nan 0.000 0.528 11 T N 1.344 115.809 114.554 -0.148 0.000 2.776 11 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 11 T C 0.429 175.077 174.700 -0.088 0.000 0.921 11 T CA -0.101 61.946 62.100 -0.088 0.000 1.038 11 T CB 0.400 69.239 68.868 -0.049 0.000 0.910 11 T HN 0.244 nan 8.240 nan 0.000 0.536 12 V N 5.814 125.678 119.914 -0.084 0.000 2.498 12 V HA 0.294 4.413 4.120 -0.000 0.000 0.279 12 V C 0.650 176.743 176.094 -0.002 0.000 1.048 12 V CA -0.679 61.581 62.300 -0.067 0.000 0.967 12 V CB 0.947 32.715 31.823 -0.091 0.000 0.988 12 V HN 0.762 nan 8.190 nan 0.000 0.473 13 I N 6.621 127.215 120.570 0.041 0.000 2.278 13 I HA 0.228 4.398 4.170 -0.000 0.000 0.296 13 I C 0.187 176.347 176.117 0.072 0.000 1.121 13 I CA 0.221 61.569 61.300 0.081 0.000 1.267 13 I CB 0.010 38.097 38.000 0.144 0.000 1.447 13 I HN 0.448 nan 8.210 nan 0.000 0.509 14 L N 4.882 126.136 121.223 0.051 0.000 2.569 14 L HA 0.300 4.640 4.340 -0.000 0.000 0.247 14 L C 1.731 178.630 176.870 0.048 0.000 1.135 14 L CA -0.644 54.223 54.840 0.044 0.000 0.812 14 L CB 0.473 42.548 42.059 0.027 0.000 1.431 14 L HN 0.491 nan 8.230 nan 0.000 0.499 15 E N 0.354 120.577 120.200 0.039 0.000 2.038 15 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 15 E C 1.014 177.635 176.600 0.035 0.000 1.000 15 E CA 1.515 57.936 56.400 0.035 0.000 0.803 15 E CB 0.010 29.727 29.700 0.027 0.000 0.750 15 E HN 0.522 nan 8.360 nan 0.000 0.448 16 N N -0.047 118.672 118.700 0.031 0.000 2.187 16 N HA -0.016 4.724 4.740 -0.000 0.000 0.212 16 N C -0.559 174.971 175.510 0.032 0.000 1.152 16 N CA 0.043 53.111 53.050 0.031 0.000 0.872 16 N CB 0.919 39.421 38.487 0.025 0.000 1.025 16 N HN 0.123 nan 8.380 nan 0.000 0.514 17 E N -0.173 120.047 120.200 0.034 0.000 2.388 17 E HA 0.428 4.778 4.350 -0.000 0.000 0.280 17 E C -1.976 174.643 176.600 0.033 0.000 1.019 17 E CA -0.751 55.667 56.400 0.031 0.000 0.806 17 E CB 1.724 31.437 29.700 0.021 0.000 1.246 17 E HN 0.036 nan 8.360 nan 0.000 0.443 18 A N 2.755 125.594 122.820 0.032 0.000 2.274 18 A HA 0.768 5.088 4.320 -0.000 0.000 0.309 18 A C -0.416 177.173 177.584 0.009 0.000 1.226 18 A CA -0.415 51.639 52.037 0.029 0.000 0.853 18 A CB 0.892 19.914 19.000 0.037 0.000 1.146 18 A HN 0.532 nan 8.150 nan 0.000 0.518 19 R N 1.444 121.941 120.500 -0.004 0.000 2.668 19 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 19 R C -1.831 174.447 176.300 -0.037 0.000 1.019 19 R CA -0.472 55.618 56.100 -0.017 0.000 0.894 19 R CB 1.839 32.131 30.300 -0.013 0.000 1.228 19 R HN 0.464 nan 8.270 nan 0.000 0.460 20 V N 5.313 125.203 119.914 -0.040 0.000 2.356 20 V HA 0.383 4.503 4.120 -0.000 0.000 0.258 20 V C -0.152 175.908 176.094 -0.056 0.000 1.065 20 V CA -0.034 62.231 62.300 -0.057 0.000 0.935 20 V CB 0.336 32.130 31.823 -0.049 0.000 1.061 20 V HN 0.571 nan 8.190 nan 0.000 0.484 21 V N 1.523 121.393 119.914 -0.073 0.000 3.181 21 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 21 V C -1.041 174.994 176.094 -0.097 0.000 1.214 21 V CA -1.065 61.194 62.300 -0.068 0.000 1.053 21 V CB 2.588 34.378 31.823 -0.055 0.000 1.069 21 V HN 0.472 nan 8.190 nan 0.000 0.441 22 D N 0.994 121.340 120.400 -0.090 0.000 2.277 22 D HA 0.721 5.361 4.640 -0.000 0.000 0.250 22 D C -0.562 175.655 176.300 -0.139 0.000 1.032 22 D CA -0.029 53.902 54.000 -0.115 0.000 0.947 22 D CB 2.035 42.785 40.800 -0.083 0.000 1.159 22 D HN 0.671 nan 8.370 nan 0.000 0.460 23 I N 0.843 121.305 120.570 -0.181 0.000 2.447 23 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 23 I C -0.355 175.633 176.117 -0.216 0.000 1.023 23 I CA -0.960 60.221 61.300 -0.197 0.000 1.083 23 I CB 1.842 39.673 38.000 -0.282 0.000 1.245 23 I HN 0.245 nan 8.210 nan 0.000 0.434 24 A N 6.412 129.042 122.820 -0.317 0.000 2.305 24 A HA 0.852 5.172 4.320 -0.000 0.000 0.322 24 A C -0.597 176.775 177.584 -0.352 0.000 1.187 24 A CA -0.476 51.233 52.037 -0.548 0.000 0.825 24 A CB 1.251 19.375 19.000 -1.460 0.000 1.164 24 A HN 0.465 nan 8.150 nan 0.000 0.498 25 V N 1.809 121.616 119.914 -0.179 0.000 2.680 25 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 25 V C -0.431 175.707 176.094 0.073 0.000 1.052 25 V CA -0.686 61.615 62.300 0.002 0.000 0.908 25 V CB 1.986 33.879 31.823 0.116 0.000 1.001 25 V HN 0.951 nan 8.190 nan 0.000 0.431 26 K N 2.283 122.741 120.400 0.096 0.000 2.581 26 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 26 K C 0.069 176.718 176.600 0.083 0.000 0.966 26 K CA 0.341 56.711 56.287 0.138 0.000 0.811 26 K CB 1.384 34.019 32.500 0.226 0.000 1.223 26 K HN 1.240 nan 8.250 nan 0.000 0.438 27 G N 2.733 111.572 108.800 0.065 0.000 2.338 27 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.296 27 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.296 27 G C 0.880 175.792 174.900 0.021 0.000 1.040 27 G CA 0.925 46.048 45.100 0.038 0.000 1.004 27 G HN 1.807 nan 8.290 nan 0.000 0.509 28 G N -1.755 107.056 108.800 0.018 0.000 2.166 28 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 28 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 28 G C 0.329 175.216 174.900 -0.021 0.000 0.986 28 G CA 1.530 46.624 45.100 -0.009 0.000 0.683 28 G HN 1.152 nan 8.290 nan 0.000 0.527 29 K N -0.639 119.765 120.400 0.006 0.000 2.385 29 K HA 0.732 5.052 4.320 -0.000 0.000 0.248 29 K C 0.382 177.000 176.600 0.030 0.000 0.955 29 K CA -0.982 55.308 56.287 0.005 0.000 0.816 29 K CB 1.175 33.684 32.500 0.016 0.000 1.250 29 K HN 0.111 nan 8.250 nan 0.000 0.434 30 I N 2.958 123.549 120.570 0.035 0.000 2.436 30 I HA 0.056 4.226 4.170 -0.000 0.000 0.289 30 I C 0.872 176.997 176.117 0.014 0.000 1.083 30 I CA 0.027 61.366 61.300 0.064 0.000 1.372 30 I CB 1.265 39.325 38.000 0.100 0.000 1.408 30 I HN 0.771 nan 8.210 nan 0.000 0.516 31 A N 5.757 128.551 122.820 -0.044 0.000 1.911 31 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 31 A C 0.965 178.504 177.584 -0.074 0.000 1.189 31 A CA 1.022 53.034 52.037 -0.042 0.000 0.639 31 A CB 0.147 19.114 19.000 -0.056 0.000 0.839 31 A HN 0.761 nan 8.150 nan 0.000 0.449 32 A N -1.519 121.188 122.820 -0.188 0.000 2.608 32 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 32 A C -1.485 176.020 177.584 -0.133 0.000 1.066 32 A CA -0.414 51.547 52.037 -0.127 0.000 0.676 32 A CB 0.621 19.554 19.000 -0.111 0.000 1.277 32 A HN 0.283 nan 8.150 nan 0.000 0.413 33 I N 0.345 120.874 120.570 -0.069 0.000 2.619 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 33 I C 0.552 176.645 176.117 -0.040 0.000 1.100 33 I CA 0.355 61.618 61.300 -0.062 0.000 1.043 33 I CB 2.487 40.467 38.000 -0.033 0.000 1.239 33 I HN 1.469 nan 8.210 nan 0.000 0.420 34 G N 4.468 113.241 108.800 -0.045 0.000 2.334 34 G HA2 0.158 4.118 3.960 -0.000 0.000 0.249 34 G HA3 0.158 4.118 3.960 -0.000 0.000 0.249 34 G C -2.046 172.838 174.900 -0.026 0.000 1.327 34 G CA -0.701 44.383 45.100 -0.026 0.000 0.979 34 G HN 0.380 nan 8.290 nan 0.000 0.471 35 Q N 0.498 120.292 119.800 -0.010 0.000 2.359 35 Q HA 0.489 4.829 4.340 -0.000 0.000 0.275 35 Q C -0.794 175.213 176.000 0.012 0.000 1.082 35 Q CA -0.449 55.350 55.803 -0.006 0.000 0.849 35 Q CB 1.386 30.120 28.738 -0.006 0.000 1.377 35 Q HN 0.716 nan 8.270 nan 0.000 0.452 36 D N 1.054 121.464 120.400 0.015 0.000 2.689 36 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 36 D C 0.739 177.075 176.300 0.060 0.000 1.148 36 D CA 0.469 54.487 54.000 0.031 0.000 0.656 36 D CB -1.036 39.779 40.800 0.025 0.000 1.050 36 D HN 0.501 nan 8.370 nan 0.000 0.426 37 L N -0.882 120.387 121.223 0.076 0.000 2.201 37 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 37 L C 1.928 178.957 176.870 0.265 0.000 1.105 37 L CA 1.326 56.263 54.840 0.161 0.000 0.775 37 L CB -0.370 41.744 42.059 0.091 0.000 0.913 37 L HN 0.550 nan 8.230 nan 0.000 0.440 38 G N -0.648 108.250 108.800 0.164 0.000 2.395 38 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.201 38 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.201 38 G C -1.467 173.508 174.900 0.125 0.000 1.206 38 G CA -0.247 44.927 45.100 0.123 0.000 1.210 38 G HN 0.089 nan 8.290 nan 0.000 0.557 39 D N -0.025 120.439 120.400 0.108 0.000 2.566 39 D HA 0.865 5.505 4.640 -0.000 0.000 0.254 39 D C 0.002 176.386 176.300 0.140 0.000 1.090 39 D CA 0.664 54.724 54.000 0.101 0.000 1.034 39 D CB 1.862 42.687 40.800 0.042 0.000 1.434 39 D HN 1.458 nan 8.370 nan 0.000 0.509 40 A N 0.688 123.579 122.820 0.119 0.000 2.602 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.290 40 A C 0.331 177.961 177.584 0.077 0.000 1.114 40 A CA -0.421 51.697 52.037 0.134 0.000 0.683 40 A CB 1.309 20.428 19.000 0.199 0.000 1.281 40 A HN 0.389 nan 8.150 nan 0.000 0.416 41 K N 0.264 120.706 120.400 0.070 0.000 2.044 41 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 41 K C 0.236 176.860 176.600 0.040 0.000 1.049 41 K CA 2.067 58.380 56.287 0.044 0.000 0.927 41 K CB -0.060 32.465 32.500 0.042 0.000 0.713 41 K HN 0.707 nan 8.250 nan 0.000 0.443 42 E N -0.781 119.449 120.200 0.051 0.000 2.266 42 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 42 E C -1.225 175.404 176.600 0.048 0.000 0.879 42 E CA -0.676 55.749 56.400 0.041 0.000 0.762 42 E CB 2.576 32.297 29.700 0.034 0.000 1.199 42 E HN -0.217 nan 8.360 nan 0.000 0.422 46 A N 2.330 125.062 122.820 -0.147 0.000 2.411 46 A HA 0.369 4.689 4.320 -0.000 0.000 0.251 46 A C 0.604 178.069 177.584 -0.198 0.000 1.317 46 A CA -0.244 51.631 52.037 -0.270 0.000 0.904 46 A CB -0.107 18.529 19.000 -0.606 0.000 0.993 46 A HN 0.383 nan 8.150 nan 0.000 0.504 47 S N -0.278 115.351 115.700 -0.119 0.000 2.573 47 S HA 0.323 4.793 4.470 -0.000 0.000 0.297 47 S C 1.619 176.170 174.600 -0.081 0.000 1.280 47 S CA 1.011 59.158 58.200 -0.089 0.000 1.061 47 S CB 0.340 63.506 63.200 -0.058 0.000 0.812 47 S HN 1.632 nan 8.310 nan 0.000 0.500 48 G N 1.818 110.575 108.800 -0.072 0.000 2.257 48 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 48 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 48 G C 0.055 174.915 174.900 -0.068 0.000 0.984 48 G CA 0.435 45.502 45.100 -0.055 0.000 0.626 48 G HN 0.583 nan 8.290 nan 0.000 0.540 49 L N 0.422 121.578 121.223 -0.113 0.000 2.360 49 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 49 L C 0.598 177.365 176.870 -0.172 0.000 1.057 49 L CA -1.230 53.525 54.840 -0.142 0.000 0.803 49 L CB 1.771 43.718 42.059 -0.188 0.000 1.207 49 L HN -0.081 nan 8.230 nan 0.000 0.445 50 V N 2.530 122.349 119.914 -0.158 0.000 2.439 50 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 50 V C 0.027 176.023 176.094 -0.165 0.000 1.039 50 V CA -0.513 61.711 62.300 -0.127 0.000 0.913 50 V CB 1.878 33.651 31.823 -0.084 0.000 0.983 50 V HN 0.399 nan 8.190 nan 0.000 0.460 51 V N 4.711 124.523 119.914 -0.170 0.000 2.311 51 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 51 V C 0.275 176.392 176.094 0.039 0.000 1.022 51 V CA -0.035 62.169 62.300 -0.159 0.000 0.830 51 V CB 1.364 32.954 31.823 -0.389 0.000 1.012 51 V HN 0.894 nan 8.190 nan 0.000 0.452 52 S N 6.551 122.350 115.700 0.165 0.000 2.681 52 S HA 0.729 5.199 4.470 -0.000 0.000 0.299 52 S C -2.722 172.048 174.600 0.284 0.000 1.113 52 S CA -1.737 56.600 58.200 0.229 0.000 1.013 52 S CB 2.071 65.443 63.200 0.287 0.000 1.076 52 S HN 0.483 nan 8.310 nan 0.000 0.534 53 P HA 0.266 nan 4.420 nan 0.000 0.275 53 P C 0.082 177.459 177.300 0.128 0.000 1.228 53 P CA -0.144 63.067 63.100 0.184 0.000 0.786 53 P CB 0.249 32.013 31.700 0.107 0.000 0.927 57 D N 3.731 124.127 120.400 -0.006 0.000 2.365 57 D HA 0.541 5.181 4.640 -0.000 0.000 0.237 57 D C 0.963 177.256 176.300 -0.011 0.000 1.190 57 D CA 0.408 54.417 54.000 0.014 0.000 0.867 57 D CB 1.971 42.791 40.800 0.033 0.000 1.050 57 D HN 0.660 nan 8.370 nan 0.000 0.491 58 A N 3.873 126.692 122.820 -0.002 0.000 2.238 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 58 A C 0.617 178.156 177.584 -0.075 0.000 1.177 58 A CA 0.297 52.258 52.037 -0.127 0.000 0.804 58 A CB -0.395 18.566 19.000 -0.066 0.000 0.823 58 A HN 0.750 nan 8.150 nan 0.000 0.482 59 H N -0.361 118.676 119.070 -0.055 0.000 2.699 59 H HA 0.331 4.887 4.556 -0.000 0.000 0.256 59 H C -1.270 174.048 175.328 -0.018 0.000 1.376 59 H CA -0.189 55.837 56.048 -0.036 0.000 1.549 59 H CB 0.479 30.289 29.762 0.080 0.000 1.686 59 H HN 0.124 nan 8.280 nan 0.000 0.550 60 T N 3.267 117.843 114.554 0.038 0.000 2.824 60 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 60 T C -0.732 173.913 174.700 -0.092 0.000 0.993 60 T CA -0.772 61.370 62.100 0.069 0.000 0.967 60 T CB 1.198 70.103 68.868 0.063 0.000 0.960 60 T HN 0.486 nan 8.240 nan 0.000 0.441 61 H N 2.923 122.114 119.070 0.201 0.000 2.511 61 H HA 0.414 4.970 4.556 -0.000 0.000 0.328 61 H C -0.108 175.270 175.328 0.082 0.000 1.044 61 H CA -0.581 55.544 56.048 0.127 0.000 1.212 61 H CB 1.178 31.024 29.762 0.140 0.000 1.428 61 H HN 0.339 nan 8.280 nan 0.000 0.483 74 E N 0.555 120.828 120.200 0.121 0.000 2.012 74 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 74 E C 1.909 178.485 176.600 -0.040 0.000 1.007 74 E CA 2.596 59.002 56.400 0.010 0.000 0.816 74 E CB -0.200 29.492 29.700 -0.013 0.000 0.762 74 E HN 0.575 nan 8.360 nan 0.000 0.451 75 T N -0.942 113.598 114.554 -0.022 0.000 2.643 75 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 75 T C 2.158 176.875 174.700 0.029 0.000 1.045 75 T CA 1.239 63.328 62.100 -0.018 0.000 1.155 75 T CB -1.200 67.677 68.868 0.015 0.000 0.863 75 T HN 0.251 nan 8.240 nan 0.000 0.420 76 G N 2.073 110.912 108.800 0.065 0.000 2.529 76 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 76 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 76 G C 1.947 176.877 174.900 0.050 0.000 1.177 76 G CA 2.270 47.422 45.100 0.087 0.000 0.773 76 G HN 0.742 nan 8.290 nan 0.000 0.573 77 T N -1.336 113.246 114.554 0.048 0.000 2.915 77 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 77 T C 2.311 177.009 174.700 -0.004 0.000 1.071 77 T CA 1.064 63.182 62.100 0.030 0.000 1.132 77 T CB -0.172 68.718 68.868 0.037 0.000 0.878 77 T HN 0.333 nan 8.240 nan 0.000 0.479 78 R N 1.002 121.460 120.500 -0.071 0.000 2.075 78 R HA 0.236 4.576 4.340 -0.000 0.000 0.232 78 R C 2.995 179.320 176.300 0.042 0.000 1.126 78 R CA 1.176 57.188 56.100 -0.147 0.000 0.963 78 R CB -0.595 29.398 30.300 -0.512 0.000 0.858 78 R HN 0.514 nan 8.270 nan 0.000 0.435 79 A N 1.223 124.045 122.820 0.002 0.000 1.902 79 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 79 A C 2.351 179.919 177.584 -0.027 0.000 1.181 79 A CA 1.650 53.672 52.037 -0.025 0.000 0.623 79 A CB -0.653 18.373 19.000 0.044 0.000 0.818 79 A HN 0.391 nan 8.150 nan 0.000 0.443 80 A N 0.007 122.824 122.820 -0.004 0.000 1.865 80 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 80 A C 2.547 180.119 177.584 -0.020 0.000 1.191 80 A CA 2.352 54.382 52.037 -0.012 0.000 0.623 80 A CB -1.164 17.836 19.000 0.001 0.000 0.826 80 A HN 1.098 nan 8.150 nan 0.000 0.444 81 A N -0.278 122.552 122.820 0.018 0.000 1.883 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 81 A C 2.141 179.649 177.584 -0.127 0.000 1.186 81 A CA 2.132 54.188 52.037 0.032 0.000 0.624 81 A CB -0.496 18.611 19.000 0.178 0.000 0.822 81 A HN 0.566 nan 8.150 nan 0.000 0.444 82 K N -0.598 119.642 120.400 -0.267 0.000 2.280 82 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 82 K C 1.578 177.859 176.600 -0.532 0.000 1.047 82 K CA 1.152 56.902 56.287 -0.896 0.000 0.942 82 K CB -0.372 31.690 32.500 -0.730 0.000 0.739 82 K HN 0.404 nan 8.250 nan 0.000 0.457 83 G N -0.722 107.939 108.800 -0.233 0.000 2.985 83 G HA2 0.136 4.096 3.960 -0.000 0.000 0.209 83 G HA3 0.136 4.096 3.960 -0.000 0.000 0.209 83 G C 0.733 175.601 174.900 -0.052 0.000 1.165 83 G CA 0.246 45.279 45.100 -0.112 0.000 0.776 83 G HN 0.462 nan 8.290 nan 0.000 0.541 84 G N -0.188 108.577 108.800 -0.058 0.000 2.131 84 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 84 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 84 G C 0.159 175.067 174.900 0.015 0.000 0.990 84 G CA 0.025 45.128 45.100 0.006 0.000 0.671 84 G HN 0.461 nan 8.290 nan 0.000 0.521 85 I N 1.675 122.244 120.570 -0.003 0.000 2.321 85 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 85 I C 1.578 177.690 176.117 -0.008 0.000 0.998 85 I CA 0.066 61.365 61.300 -0.002 0.000 1.227 85 I CB 1.631 39.630 38.000 -0.002 0.000 1.368 85 I HN 0.202 nan 8.210 nan 0.000 0.466 86 T N -0.370 114.173 114.554 -0.018 0.000 2.990 86 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 86 T C 0.745 175.418 174.700 -0.045 0.000 1.039 86 T CA 0.168 62.247 62.100 -0.036 0.000 1.036 86 T CB 0.324 69.157 68.868 -0.058 0.000 0.994 86 T HN 0.530 nan 8.240 nan 0.000 0.489 93 L N 2.088 123.408 121.223 0.162 0.000 2.657 93 L HA 0.474 4.814 4.340 -0.000 0.000 0.239 93 L C 1.129 178.114 176.870 0.191 0.000 1.215 93 L CA 0.031 54.978 54.840 0.178 0.000 1.161 93 L CB -0.092 42.113 42.059 0.243 0.000 1.436 93 L HN 0.268 nan 8.230 nan 0.000 0.414 94 N N -0.308 118.487 118.700 0.158 0.000 2.690 94 N HA -0.014 4.726 4.740 -0.000 0.000 0.262 94 N C -0.057 175.494 175.510 0.069 0.000 0.936 94 N CA -0.304 52.834 53.050 0.148 0.000 0.990 94 N CB 0.591 39.234 38.487 0.260 0.000 1.677 94 N HN 0.407 nan 8.380 nan 0.000 0.826 95 Q N 1.915 121.749 119.800 0.056 0.000 2.428 95 Q HA -0.026 4.314 4.340 -0.000 0.000 0.276 95 Q C 1.305 177.318 176.000 0.021 0.000 1.059 95 Q CA 0.132 55.949 55.803 0.024 0.000 0.923 95 Q CB 1.100 29.850 28.738 0.021 0.000 1.283 95 Q HN 0.419 nan 8.270 nan 0.000 0.447 96 L N 0.955 122.183 121.223 0.008 0.000 1.921 96 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 96 L C -0.946 175.933 176.870 0.015 0.000 1.081 96 L CA 1.008 55.852 54.840 0.006 0.000 0.771 96 L CB -1.474 40.583 42.059 -0.002 0.000 0.888 96 L HN 0.594 nan 8.230 nan 0.000 0.433 97 P HA 0.104 nan 4.420 nan 0.000 0.271 97 P C -0.998 176.314 177.300 0.020 0.000 1.233 97 P CA 0.094 63.201 63.100 0.011 0.000 0.764 97 P CB 0.797 32.493 31.700 -0.006 0.000 0.825 98 A N 3.415 126.264 122.820 0.050 0.000 2.388 98 A HA 0.279 4.599 4.320 -0.000 0.000 0.257 98 A C 0.487 178.087 177.584 0.028 0.000 1.095 98 A CA -0.074 51.998 52.037 0.058 0.000 0.791 98 A CB -0.253 18.812 19.000 0.108 0.000 1.029 98 A HN 0.486 nan 8.150 nan 0.000 0.489 99 T N 2.551 117.102 114.554 -0.005 0.000 3.162 99 T HA 0.306 4.656 4.350 -0.000 0.000 0.264 99 T C 1.136 175.813 174.700 -0.038 0.000 0.959 99 T CA 0.642 62.706 62.100 -0.060 0.000 1.118 99 T CB -0.672 68.137 68.868 -0.099 0.000 0.979 99 T HN 1.146 nan 8.240 nan 0.000 0.679 100 V N -0.464 119.445 119.914 -0.007 0.000 3.451 100 V HA 0.391 4.511 4.120 -0.000 0.000 0.288 100 V C -0.023 176.087 176.094 0.028 0.000 1.502 100 V CA -0.279 62.036 62.300 0.026 0.000 1.026 100 V CB 0.013 31.879 31.823 0.071 0.000 0.840 100 V HN 0.700 nan 8.190 nan 0.000 0.437 101 D N -1.455 118.936 120.400 -0.014 0.000 2.713 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.306 101 D C 0.771 177.024 176.300 -0.079 0.000 1.299 101 D CA -0.486 53.494 54.000 -0.032 0.000 0.823 101 D CB 1.312 42.108 40.800 -0.006 0.000 1.353 101 D HN -0.172 nan 8.370 nan 0.000 0.447 102 R N -0.247 120.207 120.500 -0.078 0.000 2.082 102 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 102 R C 2.105 178.341 176.300 -0.107 0.000 1.136 102 R CA 2.342 58.391 56.100 -0.086 0.000 0.935 102 R CB -0.819 29.450 30.300 -0.053 0.000 0.842 102 R HN 0.545 nan 8.270 nan 0.000 0.430 103 A N -0.171 122.605 122.820 -0.072 0.000 2.024 103 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 103 A C 2.131 179.652 177.584 -0.104 0.000 1.164 103 A CA 2.041 54.035 52.037 -0.072 0.000 0.643 103 A CB -0.472 18.505 19.000 -0.039 0.000 0.806 103 A HN 0.473 nan 8.150 nan 0.000 0.451 104 S N -0.649 114.986 115.700 -0.108 0.000 2.355 104 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 104 S C 1.873 176.337 174.600 -0.226 0.000 1.031 104 S CA 1.268 59.397 58.200 -0.120 0.000 0.993 104 S CB -0.364 62.789 63.200 -0.079 0.000 0.859 104 S HN 0.603 nan 8.310 nan 0.000 0.453 105 I N 1.535 121.902 120.570 -0.339 0.000 2.500 105 I HA -0.090 4.080 4.170 -0.000 0.000 0.252 105 I C 2.176 177.683 176.117 -1.016 0.000 1.142 105 I CA 0.950 61.852 61.300 -0.663 0.000 1.451 105 I CB -0.076 37.526 38.000 -0.664 0.000 1.093 105 I HN 0.224 nan 8.210 nan 0.000 0.430 106 E N 0.751 120.597 120.200 -0.591 0.000 2.077 106 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 106 E C 2.178 178.640 176.600 -0.231 0.000 0.989 106 E CA 1.070 57.259 56.400 -0.353 0.000 0.800 106 E CB -0.451 29.179 29.700 -0.116 0.000 0.746 106 E HN 0.422 nan 8.360 nan 0.000 0.452 107 L N 2.018 123.127 121.223 -0.189 0.000 2.012 107 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 107 L C 2.386 179.202 176.870 -0.089 0.000 1.073 107 L CA 2.045 56.828 54.840 -0.095 0.000 0.748 107 L CB -0.666 41.349 42.059 -0.073 0.000 0.891 107 L HN 0.027 nan 8.230 nan 0.000 0.431 108 K N -0.563 119.726 120.400 -0.185 0.000 2.063 108 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 108 K C 2.025 178.614 176.600 -0.018 0.000 1.048 108 K CA 1.934 58.156 56.287 -0.108 0.000 0.928 108 K CB -0.355 32.019 32.500 -0.211 0.000 0.713 108 K HN 0.213 nan 8.250 nan 0.000 0.442 109 F N 2.078 121.907 119.950 -0.201 0.000 2.102 109 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 109 F C 2.071 177.868 175.800 -0.004 0.000 1.105 109 F CA 1.292 59.139 58.000 -0.256 0.000 1.239 109 F CB -0.974 37.821 39.000 -0.341 0.000 0.991 109 F HN 0.152 nan 8.300 nan 0.000 0.474 110 D N -0.003 120.501 120.400 0.174 0.000 2.144 110 D HA -0.117 4.522 4.640 -0.000 0.000 0.199 110 D C 2.293 178.653 176.300 0.100 0.000 0.984 110 D CA 1.467 55.537 54.000 0.116 0.000 0.834 110 D CB -0.488 40.354 40.800 0.069 0.000 0.955 110 D HN 0.258 nan 8.370 nan 0.000 0.465 111 A N 0.540 123.422 122.820 0.103 0.000 2.119 111 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 111 A C 2.149 179.810 177.584 0.128 0.000 1.152 111 A CA 1.300 53.401 52.037 0.107 0.000 0.708 111 A CB -0.129 18.938 19.000 0.112 0.000 0.805 111 A HN 0.207 nan 8.150 nan 0.000 0.460 112 A N -0.726 122.172 122.820 0.129 0.000 2.132 112 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 112 A C 1.068 178.618 177.584 -0.056 0.000 1.154 112 A CA 0.243 52.253 52.037 -0.045 0.000 0.753 112 A CB -0.219 18.645 19.000 -0.227 0.000 0.826 112 A HN 0.233 nan 8.150 nan 0.000 0.469 113 K N 0.452 120.876 120.400 0.040 0.000 2.427 113 K HA 0.063 4.383 4.320 -0.000 0.000 0.262 113 K C 1.234 177.816 176.600 -0.030 0.000 1.094 113 K CA 1.075 57.371 56.287 0.015 0.000 1.184 113 K CB -0.967 31.554 32.500 0.035 0.000 0.796 113 K HN 0.993 nan 8.250 nan 0.000 0.491 114 G N 3.178 111.940 108.800 -0.063 0.000 2.175 114 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 114 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 114 G C 0.713 175.566 174.900 -0.079 0.000 0.979 114 G CA 0.908 45.968 45.100 -0.067 0.000 0.663 114 G HN 0.600 nan 8.290 nan 0.000 0.533 115 K N -0.589 119.746 120.400 -0.107 0.000 2.354 115 K HA 0.421 4.741 4.320 -0.000 0.000 0.194 115 K C 1.102 177.635 176.600 -0.110 0.000 1.038 115 K CA -0.037 56.204 56.287 -0.077 0.000 1.052 115 K CB 0.315 32.815 32.500 -0.002 0.000 0.861 115 K HN 0.433 nan 8.250 nan 0.000 0.535 116 L N 1.418 122.510 121.223 -0.218 0.000 2.369 116 L HA 0.071 4.411 4.340 -0.000 0.000 0.279 116 L C 0.733 177.516 176.870 -0.144 0.000 1.108 116 L CA 0.043 54.744 54.840 -0.233 0.000 0.852 116 L CB 1.105 42.907 42.059 -0.429 0.000 1.169 116 L HN 0.127 nan 8.230 nan 0.000 0.452 117 T N 3.639 118.141 114.554 -0.086 0.000 3.044 117 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 117 T C 0.579 175.256 174.700 -0.038 0.000 1.073 117 T CA 0.450 62.520 62.100 -0.050 0.000 1.125 117 T CB 0.043 68.890 68.868 -0.035 0.000 0.908 117 T HN 0.555 nan 8.240 nan 0.000 0.480 118 I N -2.033 118.502 120.570 -0.059 0.000 3.206 118 I HA 0.667 4.837 4.170 -0.000 0.000 0.313 118 I C -1.415 174.633 176.117 -0.115 0.000 1.103 118 I CA -1.376 59.887 61.300 -0.062 0.000 0.985 118 I CB 1.604 39.585 38.000 -0.031 0.000 1.240 118 I HN -0.328 nan 8.210 nan 0.000 0.464 119 D N 1.943 122.279 120.400 -0.106 0.000 2.313 119 D HA 0.625 5.265 4.640 -0.000 0.000 0.247 119 D C -0.547 175.688 176.300 -0.108 0.000 1.094 119 D CA 0.147 54.068 54.000 -0.132 0.000 0.925 119 D CB 1.756 42.497 40.800 -0.099 0.000 1.188 119 D HN 0.818 nan 8.370 nan 0.000 0.430 120 A N 0.786 123.536 122.820 -0.117 0.000 2.375 120 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 120 A C -0.340 177.294 177.584 0.083 0.000 1.066 120 A CA -0.644 51.386 52.037 -0.012 0.000 0.722 120 A CB 1.197 20.204 19.000 0.011 0.000 1.206 120 A HN 0.541 nan 8.150 nan 0.000 0.435 121 A N 1.984 124.821 122.820 0.028 0.000 2.246 121 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 121 A C -0.158 177.438 177.584 0.020 0.000 1.103 121 A CA -0.377 51.662 52.037 0.004 0.000 0.844 121 A CB 0.551 19.508 19.000 -0.071 0.000 1.136 121 A HN 0.777 nan 8.150 nan 0.000 0.500 122 Q N -0.485 119.298 119.800 -0.028 0.000 2.389 122 Q HA 0.591 4.931 4.340 -0.000 0.000 0.277 122 Q C -1.602 174.293 176.000 -0.174 0.000 1.082 122 Q CA -0.393 55.380 55.803 -0.050 0.000 0.810 122 Q CB 2.154 30.907 28.738 0.025 0.000 1.374 122 Q HN 0.638 nan 8.270 nan 0.000 0.422 123 L N 0.288 121.382 121.223 -0.214 0.000 2.346 123 L HA 0.750 5.089 4.340 -0.000 0.000 0.274 123 L C 0.542 177.188 176.870 -0.373 0.000 1.007 123 L CA -0.923 53.730 54.840 -0.312 0.000 0.818 123 L CB 2.048 43.943 42.059 -0.273 0.000 1.284 123 L HN 0.698 nan 8.230 nan 0.000 0.424 124 G N 0.358 108.749 108.800 -0.682 0.000 2.462 124 G HA2 0.589 4.549 3.960 -0.000 0.000 0.319 124 G HA3 0.589 4.549 3.960 -0.000 0.000 0.319 124 G C -0.485 174.247 174.900 -0.281 0.000 1.171 124 G CA -0.471 44.228 45.100 -0.668 0.000 0.920 124 G HN 0.705 nan 8.290 nan 0.000 0.499 125 G N -0.947 107.835 108.800 -0.031 0.000 2.371 125 G HA2 0.512 4.472 3.960 -0.000 0.000 0.326 125 G HA3 0.512 4.472 3.960 -0.000 0.000 0.326 125 G C -1.015 174.002 174.900 0.196 0.000 1.127 125 G CA -0.493 44.660 45.100 0.088 0.000 0.885 125 G HN 0.735 nan 8.290 nan 0.000 0.477 126 L N 4.123 125.453 121.223 0.179 0.000 2.283 126 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 126 L C 0.065 176.939 176.870 0.007 0.000 1.033 126 L CA -0.863 54.030 54.840 0.088 0.000 0.848 126 L CB 0.845 42.943 42.059 0.064 0.000 1.226 126 L HN 0.448 nan 8.230 nan 0.000 0.429 127 V N 1.760 121.590 119.914 -0.140 0.000 3.096 127 V HA 0.647 4.767 4.120 -0.000 0.000 0.319 127 V C 1.133 177.072 176.094 -0.259 0.000 1.103 127 V CA 0.048 62.201 62.300 -0.245 0.000 1.016 127 V CB 1.150 32.638 31.823 -0.558 0.000 1.090 127 V HN 0.765 nan 8.190 nan 0.000 0.449 128 S N 0.190 115.801 115.700 -0.147 0.000 2.469 128 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 128 S C 1.175 175.799 174.600 0.041 0.000 0.998 128 S CA 1.640 59.839 58.200 -0.002 0.000 0.957 128 S CB -0.933 62.336 63.200 0.115 0.000 0.764 128 S HN 1.356 nan 8.310 nan 0.000 0.514 129 Y N 1.121 121.456 120.300 0.058 0.000 2.584 129 Y HA 0.519 5.069 4.550 -0.000 0.000 0.254 129 Y C 0.685 176.609 175.900 0.039 0.000 1.177 129 Y CA -0.656 57.474 58.100 0.049 0.000 1.216 129 Y CB -0.595 37.892 38.460 0.046 0.000 1.172 129 Y HN 0.380 nan 8.280 nan 0.000 0.529 130 N N 0.669 119.307 118.700 -0.104 0.000 2.241 130 N HA 0.100 4.840 4.740 -0.000 0.000 0.238 130 N C 0.565 176.052 175.510 -0.037 0.000 1.244 130 N CA -0.119 52.919 53.050 -0.020 0.000 0.880 130 N CB -0.799 37.644 38.487 -0.073 0.000 1.179 130 N HN 0.507 nan 8.380 nan 0.000 0.513 131 I N 1.339 121.875 120.570 -0.056 0.000 2.657 131 I HA -0.238 3.932 4.170 -0.000 0.000 0.261 131 I C 1.600 177.689 176.117 -0.046 0.000 1.212 131 I CA 1.447 62.690 61.300 -0.094 0.000 1.453 131 I CB -0.140 37.787 38.000 -0.121 0.000 1.092 131 I HN 0.225 nan 8.210 nan 0.000 0.452 132 D N 0.871 121.281 120.400 0.017 0.000 2.305 132 D HA -0.126 4.514 4.640 -0.000 0.000 0.206 132 D C 1.825 178.212 176.300 0.146 0.000 0.974 132 D CA 0.485 54.527 54.000 0.070 0.000 0.871 132 D CB -0.075 40.771 40.800 0.078 0.000 0.947 132 D HN 0.312 nan 8.370 nan 0.000 0.516 133 R N 0.080 120.619 120.500 0.065 0.000 2.362 133 R HA 0.328 4.668 4.340 -0.000 0.000 0.227 133 R C 2.262 178.495 176.300 -0.111 0.000 0.905 133 R CA -0.204 55.876 56.100 -0.033 0.000 1.067 133 R CB 0.101 30.393 30.300 -0.015 0.000 1.078 133 R HN 0.100 nan 8.270 nan 0.000 0.516 134 L N 1.232 122.432 121.223 -0.038 0.000 2.043 134 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 134 L C 2.584 179.445 176.870 -0.015 0.000 1.075 134 L CA 1.740 56.532 54.840 -0.078 0.000 0.752 134 L CB -0.841 41.016 42.059 -0.337 0.000 0.891 134 L HN 0.486 nan 8.230 nan 0.000 0.432 135 H N -0.109 118.953 119.070 -0.014 0.000 2.457 135 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 135 H C 1.649 177.024 175.328 0.078 0.000 1.092 135 H CA 1.445 57.507 56.048 0.024 0.000 1.309 135 H CB -0.404 29.355 29.762 -0.005 0.000 1.382 135 H HN 0.500 nan 8.280 nan 0.000 0.535 136 E N 0.957 120.755 120.200 -0.669 0.000 2.023 136 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 136 E C 2.652 179.206 176.600 -0.077 0.000 1.003 136 E CA 1.310 57.489 56.400 -0.369 0.000 0.809 136 E CB 0.009 29.515 29.700 -0.324 0.000 0.755 136 E HN 0.398 nan 8.360 nan 0.000 0.449 137 L N 0.855 122.082 121.223 0.007 0.000 2.131 137 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 137 L C 2.285 179.213 176.870 0.097 0.000 1.092 137 L CA 1.016 55.876 54.840 0.033 0.000 0.759 137 L CB -0.336 41.722 42.059 -0.002 0.000 0.903 137 L HN 0.177 nan 8.230 nan 0.000 0.435 138 D N 0.276 120.812 120.400 0.227 0.000 2.117 138 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 138 D C 2.022 178.414 176.300 0.153 0.000 0.987 138 D CA 1.385 55.517 54.000 0.220 0.000 0.829 138 D CB 0.179 41.108 40.800 0.215 0.000 0.961 138 D HN 0.285 nan 8.370 nan 0.000 0.460 139 E N -0.661 119.620 120.200 0.135 0.000 2.106 139 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 139 E C 2.284 179.005 176.600 0.201 0.000 0.984 139 E CA 0.657 57.148 56.400 0.153 0.000 0.806 139 E CB 0.144 29.912 29.700 0.114 0.000 0.750 139 E HN 0.140 nan 8.360 nan 0.000 0.458 140 V N -0.182 119.814 119.914 0.138 0.000 2.407 140 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 140 V C 1.488 177.672 176.094 0.151 0.000 1.055 140 V CA 1.619 64.015 62.300 0.160 0.000 1.049 140 V CB -0.424 31.455 31.823 0.093 0.000 0.662 140 V HN 0.573 nan 8.190 nan 0.000 0.455 141 G N 0.154 108.974 108.800 0.033 0.000 2.247 141 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.111 141 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.111 141 G C -0.055 174.769 174.900 -0.127 0.000 1.045 141 G CA -0.127 44.873 45.100 -0.166 0.000 0.715 141 G HN 0.912 nan 8.290 nan 0.000 0.485 142 V N -1.165 118.689 119.914 -0.100 0.000 3.133 142 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 142 V C 1.679 177.704 176.094 -0.114 0.000 1.084 142 V CA 0.349 62.553 62.300 -0.161 0.000 1.089 142 V CB 1.561 33.173 31.823 -0.351 0.000 1.073 142 V HN 1.277 nan 8.190 nan 0.000 0.477 143 V N -0.738 119.112 119.914 -0.107 0.000 3.542 143 V HA 0.806 4.926 4.120 -0.000 0.000 0.296 143 V C 0.763 176.915 176.094 0.097 0.000 1.364 143 V CA 0.562 62.867 62.300 0.009 0.000 1.118 143 V CB -0.930 30.917 31.823 0.040 0.000 0.972 143 V HN 1.756 nan 8.190 nan 0.000 0.430 144 G N -0.674 108.113 108.800 -0.022 0.000 2.316 144 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 144 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 144 G C -1.692 173.159 174.900 -0.082 0.000 1.399 144 G CA -0.618 44.553 45.100 0.118 0.000 0.833 144 G HN 0.042 nan 8.290 nan 0.000 0.565 148 F N 1.807 121.812 119.950 0.092 0.000 2.493 148 F HA 0.697 5.224 4.527 -0.000 0.000 0.329 148 F C 0.674 176.497 175.800 0.038 0.000 1.126 148 F CA -0.551 57.487 58.000 0.063 0.000 0.937 148 F CB 1.857 40.858 39.000 0.003 0.000 1.146 148 F HN 0.848 nan 8.300 nan 0.000 0.442 163 D N 1.187 121.641 120.400 0.091 0.000 2.387 163 D HA 0.422 5.062 4.640 -0.000 0.000 0.255 163 D C -0.138 176.246 176.300 0.139 0.000 1.081 163 D CA -0.068 54.021 54.000 0.148 0.000 0.994 163 D CB 1.892 42.761 40.800 0.115 0.000 1.127 163 D HN 0.082 nan 8.370 nan 0.000 0.513 164 V N -1.344 118.668 119.914 0.163 0.000 2.864 164 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 164 V C -0.281 175.915 176.094 0.169 0.000 1.073 164 V CA -1.115 61.279 62.300 0.156 0.000 0.956 164 V CB 1.568 33.493 31.823 0.170 0.000 1.023 164 V HN 0.599 nan 8.190 nan 0.000 0.435 165 N N 1.107 119.916 118.700 0.181 0.000 2.413 165 N HA 0.279 5.019 4.740 -0.000 0.000 0.266 165 N C 0.443 176.098 175.510 0.242 0.000 1.238 165 N CA -0.340 52.824 53.050 0.190 0.000 0.972 165 N CB 0.149 38.754 38.487 0.196 0.000 1.210 165 N HN 0.613 nan 8.380 nan 0.000 0.547 166 D N -0.896 119.645 120.400 0.235 0.000 2.172 166 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 166 D C 1.290 177.816 176.300 0.377 0.000 0.999 166 D CA 1.159 55.330 54.000 0.286 0.000 0.856 166 D CB -0.246 40.689 40.800 0.225 0.000 0.934 166 D HN 0.662 nan 8.370 nan 0.000 0.453 167 W N 1.442 122.852 121.300 0.183 0.000 2.379 167 W HA -0.189 4.471 4.660 -0.000 0.000 0.307 167 W C 1.914 178.553 176.519 0.200 0.000 1.200 167 W CA 1.034 58.491 57.345 0.186 0.000 1.297 167 W CB -0.082 29.451 29.460 0.122 0.000 1.140 167 W HN 0.032 nan 8.180 nan 0.000 0.507 168 Q N -0.459 119.340 119.800 -0.002 0.000 2.124 168 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 168 Q C 2.125 178.046 176.000 -0.131 0.000 0.977 168 Q CA 2.067 57.774 55.803 -0.160 0.000 0.850 168 Q CB -0.676 28.086 28.738 0.041 0.000 0.901 168 Q HN 0.286 nan 8.270 nan 0.000 0.429 169 F N 0.260 120.171 119.950 -0.066 0.000 2.113 169 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 169 F C 1.854 177.606 175.800 -0.080 0.000 1.103 169 F CA 1.121 59.093 58.000 -0.046 0.000 1.248 169 F CB -0.313 38.709 39.000 0.035 0.000 0.999 169 F HN 0.053 nan 8.300 nan 0.000 0.475 170 F N 1.261 121.073 119.950 -0.231 0.000 2.102 170 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 170 F C 2.388 177.888 175.800 -0.499 0.000 1.105 170 F CA 2.155 59.959 58.000 -0.328 0.000 1.239 170 F CB -0.662 38.272 39.000 -0.109 0.000 0.991 170 F HN -0.079 nan 8.300 nan 0.000 0.474 171 K N 0.389 120.367 120.400 -0.703 0.000 2.026 171 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 171 K C 2.353 178.574 176.600 -0.632 0.000 1.048 171 K CA 1.676 57.464 56.287 -0.833 0.000 0.929 171 K CB -1.194 30.657 32.500 -1.083 0.000 0.713 171 K HN 0.340 nan 8.250 nan 0.000 0.439 172 G N -0.167 108.305 108.800 -0.547 0.000 2.421 172 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 172 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 172 G C 1.629 176.206 174.900 -0.539 0.000 1.171 172 G CA 0.971 45.791 45.100 -0.467 0.000 0.775 172 G HN 0.436 nan 8.290 nan 0.000 0.543 173 A N 0.214 122.615 122.820 -0.698 0.000 1.908 173 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 173 A C 2.285 179.550 177.584 -0.531 0.000 1.181 173 A CA 2.124 53.768 52.037 -0.656 0.000 0.627 173 A CB -0.549 17.934 19.000 -0.862 0.000 0.818 173 A HN 0.469 nan 8.150 nan 0.000 0.445 174 Q N -0.480 118.936 119.800 -0.640 0.000 2.096 174 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 174 Q C 2.100 177.870 176.000 -0.384 0.000 0.982 174 Q CA 2.180 57.651 55.803 -0.554 0.000 0.850 174 Q CB -0.116 28.176 28.738 -0.743 0.000 0.901 174 Q HN 0.589 nan 8.270 nan 0.000 0.422 175 K N 0.308 120.479 120.400 -0.382 0.000 2.026 175 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 175 K C 1.881 178.313 176.600 -0.280 0.000 1.048 175 K CA 1.343 57.454 56.287 -0.293 0.000 0.929 175 K CB -0.362 31.966 32.500 -0.286 0.000 0.713 175 K HN 0.263 nan 8.250 nan 0.000 0.439 176 L N -0.045 120.971 121.223 -0.345 0.000 2.046 176 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 176 L C 2.529 179.277 176.870 -0.203 0.000 1.077 176 L CA 1.493 56.142 54.840 -0.318 0.000 0.747 176 L CB -1.016 40.827 42.059 -0.361 0.000 0.896 176 L HN 0.520 nan 8.230 nan 0.000 0.432 177 G N -0.410 108.263 108.800 -0.212 0.000 2.442 177 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 177 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 177 G C 1.437 176.263 174.900 -0.124 0.000 1.141 177 G CA 0.646 45.653 45.100 -0.155 0.000 0.763 177 G HN 0.430 nan 8.290 nan 0.000 0.554 178 E N -0.251 119.864 120.200 -0.142 0.000 2.152 178 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 178 E C 2.304 178.857 176.600 -0.079 0.000 0.983 178 E CA 0.222 56.558 56.400 -0.106 0.000 0.818 178 E CB -0.100 29.530 29.700 -0.117 0.000 0.758 178 E HN 0.372 nan 8.360 nan 0.000 0.467 179 L N -0.211 120.959 121.223 -0.088 0.000 2.552 179 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 179 L C 1.047 177.907 176.870 -0.017 0.000 1.146 179 L CA 0.293 55.106 54.840 -0.045 0.000 0.858 179 L CB -0.053 41.974 42.059 -0.053 0.000 0.969 179 L HN 0.253 nan 8.230 nan 0.000 0.451 180 G N 0.311 109.091 108.800 -0.032 0.000 2.256 180 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.272 180 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.272 180 G C -0.064 174.845 174.900 0.014 0.000 1.076 180 G CA -0.206 44.887 45.100 -0.012 0.000 0.882 180 G HN 0.318 nan 8.290 nan 0.000 0.497 181 Q N -0.291 119.515 119.800 0.010 0.000 2.375 181 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 181 Q C -2.550 173.484 176.000 0.057 0.000 1.074 181 Q CA -1.659 54.192 55.803 0.080 0.000 0.808 181 Q CB 3.408 32.243 28.738 0.162 0.000 1.327 181 Q HN 0.357 nan 8.270 nan 0.000 0.441 182 P HA 0.256 nan 4.420 nan 0.000 0.284 182 P C -0.762 176.627 177.300 0.149 0.000 1.258 182 P CA -0.516 62.636 63.100 0.086 0.000 0.824 182 P CB 1.678 33.414 31.700 0.061 0.000 1.038 183 V N 4.036 124.019 119.914 0.115 0.000 2.435 183 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 183 V C -0.477 175.727 176.094 0.184 0.000 1.030 183 V CA -0.932 61.457 62.300 0.148 0.000 0.881 183 V CB 0.773 32.651 31.823 0.091 0.000 0.983 183 V HN 0.290 nan 8.190 nan 0.000 0.445 184 L N 7.135 128.462 121.223 0.174 0.000 2.307 184 L HA 0.697 5.037 4.340 -0.000 0.000 0.284 184 L C -0.765 176.127 176.870 0.036 0.000 1.023 184 L CA -0.756 54.178 54.840 0.156 0.000 0.810 184 L CB 1.614 43.762 42.059 0.148 0.000 1.231 184 L HN 0.381 nan 8.230 nan 0.000 0.423 185 V N 0.945 120.844 119.914 -0.025 0.000 2.709 185 V HA 0.239 4.359 4.120 -0.000 0.000 0.308 185 V C -0.500 175.494 176.094 -0.167 0.000 1.062 185 V CA -0.759 61.477 62.300 -0.106 0.000 0.901 185 V CB 1.955 33.734 31.823 -0.074 0.000 1.003 185 V HN 0.741 nan 8.190 nan 0.000 0.425 186 H N 3.519 122.394 119.070 -0.324 0.000 2.864 186 H HA 0.337 4.893 4.556 -0.000 0.000 0.281 186 H C -0.553 174.756 175.328 -0.032 0.000 1.093 186 H CA -0.145 55.821 56.048 -0.136 0.000 1.453 186 H CB 0.537 30.228 29.762 -0.117 0.000 1.462 186 H HN 0.736 nan 8.280 nan 0.000 0.480 187 C N 6.422 125.649 119.300 -0.122 0.000 2.146 187 C HA 0.361 4.821 4.460 -0.000 0.000 0.338 187 C C -0.256 174.694 174.990 -0.066 0.000 1.074 187 C CA -0.478 58.497 59.018 -0.072 0.000 1.527 187 C CB -1.483 26.193 27.740 -0.108 0.000 1.915 187 C HN 0.834 nan 8.230 nan 0.000 0.453 188 E N 1.202 121.437 120.200 0.058 0.000 2.343 188 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 188 E C -1.012 175.618 176.600 0.051 0.000 0.910 188 E CA -0.461 55.958 56.400 0.031 0.000 0.757 188 E CB 1.553 31.311 29.700 0.096 0.000 1.218 188 E HN 0.568 nan 8.360 nan 0.000 0.435 189 N N 1.637 120.329 118.700 -0.013 0.000 2.508 189 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 189 N C 0.733 176.243 175.510 0.002 0.000 1.145 189 N CA 0.174 53.227 53.050 0.004 0.000 0.973 189 N CB 0.580 39.066 38.487 -0.002 0.000 1.305 189 N HN 0.589 nan 8.380 nan 0.000 0.506 190 A N 3.497 126.339 122.820 0.037 0.000 1.908 190 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 190 A C 1.916 179.506 177.584 0.010 0.000 1.181 190 A CA 1.055 53.109 52.037 0.027 0.000 0.627 190 A CB -0.656 18.366 19.000 0.037 0.000 0.818 190 A HN 0.693 nan 8.150 nan 0.000 0.445 191 L N 0.216 121.451 121.223 0.020 0.000 1.990 191 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 191 L C 2.266 179.145 176.870 0.016 0.000 1.072 191 L CA 2.095 56.947 54.840 0.021 0.000 0.755 191 L CB -0.564 41.514 42.059 0.032 0.000 0.889 191 L HN 0.469 nan 8.230 nan 0.000 0.432 192 I N -1.530 119.049 120.570 0.016 0.000 2.226 192 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 192 I C 2.545 178.643 176.117 -0.031 0.000 1.100 192 I CA 1.248 62.557 61.300 0.015 0.000 1.374 192 I CB -0.577 37.446 38.000 0.038 0.000 1.057 192 I HN 0.395 nan 8.210 nan 0.000 0.413 193 C N 0.853 120.115 119.300 -0.064 0.000 2.432 193 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 193 C C 2.481 177.448 174.990 -0.039 0.000 1.249 193 C CA 0.893 59.860 59.018 -0.085 0.000 1.725 193 C CB -1.009 26.679 27.740 -0.087 0.000 2.028 193 C HN 0.523 nan 8.230 nan 0.000 0.477 194 D N 0.598 120.989 120.400 -0.015 0.000 2.104 194 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 194 D C 2.205 178.508 176.300 0.007 0.000 0.994 194 D CA 1.146 55.147 54.000 0.001 0.000 0.830 194 D CB -0.540 40.262 40.800 0.003 0.000 0.959 194 D HN 0.515 nan 8.370 nan 0.000 0.452 195 E N 0.241 120.446 120.200 0.008 0.000 2.110 195 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 195 E C 2.481 179.090 176.600 0.015 0.000 0.988 195 E CA 0.270 56.679 56.400 0.015 0.000 0.804 195 E CB -0.235 29.479 29.700 0.022 0.000 0.745 195 E HN 0.363 nan 8.360 nan 0.000 0.458 196 L N 0.081 121.308 121.223 0.007 0.000 2.141 196 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 196 L C 2.441 179.314 176.870 0.005 0.000 1.094 196 L CA 1.130 55.973 54.840 0.005 0.000 0.763 196 L CB -0.526 41.523 42.059 -0.017 0.000 0.908 196 L HN 0.171 nan 8.230 nan 0.000 0.437 197 G N -0.769 108.035 108.800 0.007 0.000 2.394 197 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.214 197 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.214 197 G C 1.428 176.348 174.900 0.033 0.000 1.176 197 G CA 0.320 45.440 45.100 0.033 0.000 0.786 197 G HN 0.204 nan 8.290 nan 0.000 0.533 198 E N 0.596 120.810 120.200 0.024 0.000 2.118 198 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 198 E C 2.253 178.864 176.600 0.020 0.000 0.992 198 E CA 1.246 57.658 56.400 0.021 0.000 0.804 198 E CB -0.270 29.440 29.700 0.017 0.000 0.741 198 E HN 0.636 nan 8.360 nan 0.000 0.458 199 E N -0.643 119.568 120.200 0.019 0.000 2.058 199 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 199 E C 1.891 178.503 176.600 0.018 0.000 0.997 199 E CA 1.214 57.624 56.400 0.018 0.000 0.801 199 E CB -0.192 29.519 29.700 0.019 0.000 0.746 199 E HN 0.293 nan 8.360 nan 0.000 0.450 200 A N 0.807 123.640 122.820 0.022 0.000 1.902 200 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 200 A C 2.043 179.640 177.584 0.023 0.000 1.181 200 A CA 1.764 53.816 52.037 0.024 0.000 0.623 200 A CB -0.381 18.639 19.000 0.034 0.000 0.818 200 A HN 0.085 nan 8.150 nan 0.000 0.443 201 K N -0.326 120.089 120.400 0.025 0.000 2.020 201 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 201 K C 2.137 178.745 176.600 0.014 0.000 1.050 201 K CA 1.935 58.234 56.287 0.020 0.000 0.929 201 K CB -0.276 32.236 32.500 0.019 0.000 0.714 201 K HN 0.324 nan 8.250 nan 0.000 0.443 202 R N 0.964 121.472 120.500 0.014 0.000 2.112 202 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 202 R C 1.837 178.142 176.300 0.009 0.000 1.137 202 R CA 2.001 58.107 56.100 0.011 0.000 0.944 202 R CB -0.438 29.869 30.300 0.011 0.000 0.857 202 R HN 0.406 nan 8.270 nan 0.000 0.435 203 E N -0.930 119.276 120.200 0.011 0.000 2.516 203 E HA 0.081 4.431 4.350 -0.000 0.000 0.199 203 E C 0.777 177.382 176.600 0.007 0.000 1.069 203 E CA 0.450 56.855 56.400 0.009 0.000 0.876 203 E CB 0.156 29.862 29.700 0.010 0.000 0.843 203 E HN 0.575 nan 8.360 nan 0.000 0.530 204 G N 2.056 110.861 108.800 0.008 0.000 2.162 204 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 204 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 204 G C 0.199 175.103 174.900 0.007 0.000 0.976 204 G CA 0.018 45.122 45.100 0.006 0.000 0.655 204 G HN 0.182 nan 8.290 nan 0.000 0.533 205 R N 0.082 120.589 120.500 0.011 0.000 2.242 205 R HA 0.476 4.816 4.340 -0.000 0.000 0.334 205 R C 1.272 177.585 176.300 0.020 0.000 1.071 205 R CA 0.529 56.638 56.100 0.014 0.000 0.922 205 R CB 0.969 31.279 30.300 0.018 0.000 1.023 205 R HN 0.651 nan 8.270 nan 0.000 0.458 206 V N -0.897 119.024 119.914 0.013 0.000 3.276 206 V HA 0.160 4.280 4.120 -0.000 0.000 0.319 206 V C 0.641 176.731 176.094 -0.006 0.000 1.476 206 V CA -0.255 62.052 62.300 0.012 0.000 1.097 206 V CB 0.140 31.964 31.823 0.002 0.000 0.988 206 V HN 0.672 nan 8.190 nan 0.000 0.473 207 T N -1.853 112.696 114.554 -0.009 0.000 2.754 207 T HA 0.651 5.001 4.350 -0.000 0.000 0.286 207 T C 1.601 176.244 174.700 -0.096 0.000 0.997 207 T CA 0.532 62.605 62.100 -0.045 0.000 0.982 207 T CB 1.575 70.435 68.868 -0.013 0.000 1.027 207 T HN 0.707 nan 8.240 nan 0.000 0.529 208 A N -0.009 122.652 122.820 -0.264 0.000 1.933 208 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 208 A C 2.161 179.548 177.584 -0.328 0.000 1.175 208 A CA 1.853 53.505 52.037 -0.640 0.000 0.628 208 A CB -1.464 16.801 19.000 -1.225 0.000 0.814 208 A HN 1.015 nan 8.150 nan 0.000 0.444 209 H N 0.053 119.019 119.070 -0.175 0.000 2.389 209 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 209 H C 1.548 176.857 175.328 -0.033 0.000 1.081 209 H CA 1.656 57.660 56.048 -0.074 0.000 1.345 209 H CB 0.042 29.771 29.762 -0.056 0.000 1.393 209 H HN 0.463 nan 8.280 nan 0.000 0.520 210 D N -0.437 120.015 120.400 0.086 0.000 2.144 210 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 210 D C 1.874 178.208 176.300 0.056 0.000 0.978 210 D CA 0.874 54.909 54.000 0.059 0.000 0.833 210 D CB -0.449 40.382 40.800 0.051 0.000 0.961 210 D HN 0.396 nan 8.370 nan 0.000 0.470 211 Y N 2.151 122.431 120.300 -0.034 0.000 2.145 211 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 211 Y C 2.216 178.126 175.900 0.017 0.000 1.145 211 Y CA 1.105 59.203 58.100 -0.003 0.000 1.148 211 Y CB -0.511 37.965 38.460 0.027 0.000 0.981 211 Y HN -0.231 nan 8.280 nan 0.000 0.507 212 V N 0.692 120.524 119.914 -0.135 0.000 2.295 212 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 212 V C 2.702 178.680 176.094 -0.193 0.000 1.049 212 V CA 1.947 64.127 62.300 -0.200 0.000 1.024 212 V CB -1.680 30.116 31.823 -0.046 0.000 0.648 212 V HN 0.567 nan 8.190 nan 0.000 0.447 213 A N 0.424 123.186 122.820 -0.097 0.000 2.125 213 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 213 A C 2.375 179.900 177.584 -0.098 0.000 1.156 213 A CA 1.825 53.824 52.037 -0.063 0.000 0.671 213 A CB -0.525 18.473 19.000 -0.002 0.000 0.794 213 A HN 0.694 nan 8.150 nan 0.000 0.459 214 S N -2.020 113.588 115.700 -0.152 0.000 2.593 214 S HA 0.207 4.677 4.470 -0.000 0.000 0.217 214 S C 0.909 175.370 174.600 -0.231 0.000 0.966 214 S CA 0.094 58.206 58.200 -0.146 0.000 0.914 214 S CB -0.040 63.100 63.200 -0.100 0.000 0.776 214 S HN 0.332 nan 8.310 nan 0.000 0.523 215 R N 2.465 122.778 120.500 -0.312 0.000 2.886 215 R HA 0.427 4.767 4.340 -0.000 0.000 0.306 215 R C -2.839 173.279 176.300 -0.304 0.000 1.300 215 R CA -2.220 53.679 56.100 -0.335 0.000 1.441 215 R CB 0.936 30.978 30.300 -0.431 0.000 1.328 215 R HN 0.349 nan 8.270 nan 0.000 0.629 216 P HA -0.064 nan 4.420 nan 0.000 0.269 216 P C 0.970 178.081 177.300 -0.315 0.000 1.217 216 P CA -0.010 62.923 63.100 -0.279 0.000 0.783 216 P CB 1.150 32.706 31.700 -0.240 0.000 0.898 217 V N 1.870 121.690 119.914 -0.155 0.000 2.324 217 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 217 V C 2.330 178.367 176.094 -0.094 0.000 1.060 217 V CA 2.694 64.929 62.300 -0.109 0.000 1.042 217 V CB -1.710 30.094 31.823 -0.032 0.000 0.650 217 V HN 0.662 nan 8.190 nan 0.000 0.450 218 F N 2.246 122.166 119.950 -0.050 0.000 2.269 218 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 218 F C 2.420 178.195 175.800 -0.042 0.000 1.082 218 F CA 1.642 59.617 58.000 -0.043 0.000 1.360 218 F CB -1.807 37.173 39.000 -0.033 0.000 1.041 218 F HN 0.248 nan 8.300 nan 0.000 0.512 219 T N -2.047 112.069 114.554 -0.730 0.000 2.867 219 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 219 T C 1.736 176.321 174.700 -0.193 0.000 1.057 219 T CA 1.314 63.140 62.100 -0.457 0.000 1.136 219 T CB -0.642 67.925 68.868 -0.501 0.000 0.874 219 T HN 0.673 nan 8.240 nan 0.000 0.466 220 E N 0.594 120.684 120.200 -0.184 0.000 2.051 220 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 220 E C 2.219 178.773 176.600 -0.077 0.000 0.979 220 E CA 0.769 57.091 56.400 -0.130 0.000 0.803 220 E CB -0.109 29.497 29.700 -0.157 0.000 0.761 220 E HN 0.359 nan 8.360 nan 0.000 0.451 221 V N 2.074 121.961 119.914 -0.045 0.000 2.287 221 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 221 V C 2.590 178.693 176.094 0.016 0.000 1.053 221 V CA 2.140 64.436 62.300 -0.007 0.000 1.027 221 V CB -0.586 31.253 31.823 0.027 0.000 0.646 221 V HN 0.388 nan 8.190 nan 0.000 0.447 222 E N 0.526 120.758 120.200 0.053 0.000 2.058 222 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 222 E C 2.262 178.875 176.600 0.022 0.000 0.997 222 E CA 1.815 58.252 56.400 0.062 0.000 0.801 222 E CB -0.232 29.543 29.700 0.124 0.000 0.746 222 E HN 0.516 nan 8.360 nan 0.000 0.450 223 A N 1.253 124.072 122.820 -0.001 0.000 1.877 223 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 223 A C 2.455 180.014 177.584 -0.041 0.000 1.186 223 A CA 1.584 53.606 52.037 -0.025 0.000 0.620 223 A CB -0.763 18.218 19.000 -0.032 0.000 0.822 223 A HN 0.319 nan 8.150 nan 0.000 0.443 224 I N -0.954 119.591 120.570 -0.042 0.000 2.208 224 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 224 I C 2.817 178.929 176.117 -0.007 0.000 1.097 224 I CA 1.536 62.811 61.300 -0.041 0.000 1.363 224 I CB -0.342 37.629 38.000 -0.048 0.000 1.051 224 I HN 0.295 nan 8.210 nan 0.000 0.413 225 R N 0.311 120.816 120.500 0.007 0.000 2.081 225 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 225 R C 2.422 178.761 176.300 0.064 0.000 1.131 225 R CA 1.766 57.885 56.100 0.032 0.000 0.960 225 R CB -0.395 29.916 30.300 0.019 0.000 0.856 225 R HN 0.276 nan 8.270 nan 0.000 0.436 226 R N 0.772 121.297 120.500 0.043 0.000 2.080 226 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 226 R C 1.927 178.274 176.300 0.078 0.000 1.137 226 R CA 1.825 57.965 56.100 0.066 0.000 0.943 226 R CB -0.787 29.525 30.300 0.021 0.000 0.846 226 R HN 0.014 nan 8.270 nan 0.000 0.431 227 V N 1.188 121.086 119.914 -0.026 0.000 2.490 227 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 227 V C 2.397 178.551 176.094 0.100 0.000 1.061 227 V CA 1.744 63.993 62.300 -0.084 0.000 1.064 227 V CB -0.476 31.204 31.823 -0.239 0.000 0.670 227 V HN 0.335 nan 8.190 nan 0.000 0.461 228 L N -1.412 119.867 121.223 0.094 0.000 2.017 228 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 228 L C 2.485 179.452 176.870 0.162 0.000 1.073 228 L CA 2.052 56.961 54.840 0.115 0.000 0.745 228 L CB -0.656 41.458 42.059 0.091 0.000 0.894 228 L HN 0.384 nan 8.230 nan 0.000 0.432 229 Y N 0.722 121.069 120.300 0.079 0.000 2.133 229 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 229 Y C 2.389 178.375 175.900 0.144 0.000 1.134 229 Y CA 1.458 59.611 58.100 0.088 0.000 1.133 229 Y CB -0.283 38.215 38.460 0.063 0.000 0.987 229 Y HN -0.027 nan 8.280 nan 0.000 0.502 230 L N -0.438 120.877 121.223 0.153 0.000 2.079 230 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 230 L C 2.709 179.707 176.870 0.214 0.000 1.081 230 L CA 1.234 56.206 54.840 0.220 0.000 0.752 230 L CB -0.997 41.352 42.059 0.482 0.000 0.896 230 L HN 0.326 nan 8.230 nan 0.000 0.433 231 A N -0.004 122.959 122.820 0.238 0.000 1.930 231 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 231 A C 2.388 179.973 177.584 0.002 0.000 1.175 231 A CA 1.763 53.865 52.037 0.107 0.000 0.627 231 A CB -0.349 18.752 19.000 0.169 0.000 0.815 231 A HN 0.331 nan 8.150 nan 0.000 0.443 232 K N -0.144 120.247 120.400 -0.015 0.000 2.002 232 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 232 K C 1.728 178.276 176.600 -0.085 0.000 1.048 232 K CA 1.732 57.986 56.287 -0.055 0.000 0.930 232 K CB -0.288 32.175 32.500 -0.062 0.000 0.714 232 K HN 0.203 nan 8.250 nan 0.000 0.438 233 V N 1.211 121.038 119.914 -0.146 0.000 2.407 233 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 233 V C 2.328 178.475 176.094 0.088 0.000 1.055 233 V CA 1.948 64.217 62.300 -0.051 0.000 1.049 233 V CB -0.729 31.044 31.823 -0.084 0.000 0.662 233 V HN 0.491 nan 8.190 nan 0.000 0.455 234 A N -0.349 122.488 122.820 0.028 0.000 2.167 234 A HA 0.346 4.666 4.320 -0.000 0.000 0.214 234 A C 1.962 179.421 177.584 -0.208 0.000 1.151 234 A CA 1.009 52.901 52.037 -0.243 0.000 0.735 234 A CB -0.614 18.096 19.000 -0.484 0.000 0.802 234 A HN 1.329 nan 8.150 nan 0.000 0.467 235 G N -1.628 107.101 108.800 -0.118 0.000 2.225 235 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 235 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 235 G C 0.042 174.872 174.900 -0.117 0.000 1.060 235 G CA 0.296 45.336 45.100 -0.100 0.000 0.833 235 G HN 1.126 nan 8.290 nan 0.000 0.498 236 C N 0.042 119.270 119.300 -0.120 0.000 2.456 236 C HA 0.794 5.254 4.460 -0.000 0.000 0.325 236 C C 1.124 176.079 174.990 -0.058 0.000 1.217 236 C CA -1.192 57.755 59.018 -0.118 0.000 1.687 236 C CB 0.966 28.593 27.740 -0.189 0.000 2.270 236 C HN 0.641 nan 8.230 nan 0.000 0.499 237 R N 2.490 122.964 120.500 -0.044 0.000 2.590 237 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 237 R C -0.957 175.352 176.300 0.015 0.000 1.061 237 R CA -0.069 56.020 56.100 -0.018 0.000 1.081 237 R CB 0.626 30.911 30.300 -0.025 0.000 0.984 237 R HN 0.674 nan 8.270 nan 0.000 0.448 238 L N 2.527 123.771 121.223 0.034 0.000 2.401 238 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 238 L C -1.562 175.365 176.870 0.096 0.000 0.991 238 L CA -0.590 54.297 54.840 0.077 0.000 0.818 238 L CB 1.862 43.972 42.059 0.084 0.000 1.321 238 L HN 0.668 nan 8.230 nan 0.000 0.413 239 H N 3.003 122.085 119.070 0.019 0.000 2.727 239 H HA 0.625 5.180 4.556 -0.000 0.000 0.330 239 H C -1.576 173.759 175.328 0.012 0.000 0.986 239 H CA -0.573 55.481 56.048 0.010 0.000 1.251 239 H CB 1.588 31.380 29.762 0.050 0.000 1.493 239 H HN 0.431 nan 8.280 nan 0.000 0.515 240 V N 6.133 125.797 119.914 -0.417 0.000 2.408 240 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 240 V C 0.377 176.187 176.094 -0.474 0.000 1.047 240 V CA -0.512 61.588 62.300 -0.332 0.000 0.937 240 V CB 0.083 31.779 31.823 -0.212 0.000 0.999 240 V HN 0.908 nan 8.190 nan 0.000 0.472 241 C N 4.946 124.025 119.300 -0.368 0.000 2.656 241 C HA 0.210 4.670 4.460 -0.000 0.000 0.391 241 C C 0.870 175.586 174.990 -0.457 0.000 1.300 241 C CA -0.565 58.214 59.018 -0.398 0.000 2.302 241 C CB -0.527 26.917 27.740 -0.494 0.000 2.655 241 C HN 1.155 nan 8.230 nan 0.000 0.656 242 H N -0.789 118.294 119.070 0.021 0.000 1.637 242 H HA -0.055 4.501 4.556 -0.000 0.000 0.314 242 H C -0.579 174.625 175.328 -0.207 0.000 0.766 242 H CA 0.002 56.035 56.048 -0.024 0.000 1.056 242 H CB -1.797 28.012 29.762 0.078 0.000 1.475 242 H HN 0.314 nan 8.280 nan 0.000 0.246 243 V N 2.586 122.437 119.914 -0.105 0.000 2.530 243 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 243 V C 1.405 177.198 176.094 -0.501 0.000 1.048 243 V CA 0.468 62.628 62.300 -0.232 0.000 0.997 243 V CB 1.499 33.219 31.823 -0.171 0.000 0.987 243 V HN 0.966 nan 8.190 nan 0.000 0.477 244 S N 1.733 117.070 115.700 -0.604 0.000 2.512 244 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 244 S C 0.626 174.944 174.600 -0.470 0.000 1.006 244 S CA 0.239 57.924 58.200 -0.860 0.000 0.915 244 S CB 0.270 62.971 63.200 -0.830 0.000 0.824 244 S HN 0.889 nan 8.310 nan 0.000 0.497 245 S N 0.376 115.887 115.700 -0.314 0.000 2.570 245 S HA 0.671 5.141 4.470 -0.000 0.000 0.286 245 S C -2.792 171.717 174.600 -0.152 0.000 1.099 245 S CA -1.357 56.721 58.200 -0.204 0.000 0.913 245 S CB 1.700 64.811 63.200 -0.148 0.000 1.085 245 S HN -0.080 nan 8.310 nan 0.000 0.480 246 P HA 0.008 nan 4.420 nan 0.000 0.218 246 P C 0.893 178.167 177.300 -0.044 0.000 1.149 246 P CA 1.039 64.104 63.100 -0.058 0.000 0.817 246 P CB 0.060 31.745 31.700 -0.025 0.000 0.785 247 E N -0.451 119.722 120.200 -0.045 0.000 2.077 247 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 247 E C 2.276 178.852 176.600 -0.040 0.000 0.989 247 E CA 1.623 58.005 56.400 -0.030 0.000 0.800 247 E CB -1.271 28.416 29.700 -0.022 0.000 0.746 247 E HN 0.217 nan 8.360 nan 0.000 0.452 248 G N 0.288 109.047 108.800 -0.068 0.000 2.421 248 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 248 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 248 G C 1.738 176.599 174.900 -0.065 0.000 1.171 248 G CA 0.920 45.974 45.100 -0.077 0.000 0.775 248 G HN 0.182 nan 8.290 nan 0.000 0.543 249 V N 0.854 120.727 119.914 -0.067 0.000 2.332 249 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 249 V C 2.629 178.710 176.094 -0.022 0.000 1.055 249 V CA 2.261 64.534 62.300 -0.044 0.000 1.038 249 V CB -0.581 31.222 31.823 -0.032 0.000 0.651 249 V HN 0.469 nan 8.190 nan 0.000 0.450 250 E N -0.482 119.708 120.200 -0.017 0.000 2.209 250 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 250 E C 2.290 178.889 176.600 -0.003 0.000 0.993 250 E CA 1.064 57.461 56.400 -0.004 0.000 0.819 250 E CB -0.041 29.658 29.700 -0.001 0.000 0.745 250 E HN 0.591 nan 8.360 nan 0.000 0.477 251 E N 0.051 120.245 120.200 -0.010 0.000 2.072 251 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 251 E C 2.306 178.905 176.600 -0.001 0.000 0.982 251 E CA 0.581 56.979 56.400 -0.004 0.000 0.803 251 E CB -0.169 29.526 29.700 -0.008 0.000 0.755 251 E HN 0.137 nan 8.360 nan 0.000 0.453 252 V N 1.504 121.410 119.914 -0.013 0.000 2.295 252 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 252 V C 2.387 178.481 176.094 -0.001 0.000 1.049 252 V CA 2.163 64.456 62.300 -0.013 0.000 1.024 252 V CB -0.913 30.891 31.823 -0.032 0.000 0.648 252 V HN 0.273 nan 8.190 nan 0.000 0.447 253 T N -0.051 114.504 114.554 0.001 0.000 2.684 253 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 253 T C 2.014 176.722 174.700 0.013 0.000 1.036 253 T CA 1.964 64.070 62.100 0.009 0.000 1.148 253 T CB -0.329 68.547 68.868 0.013 0.000 0.863 253 T HN 0.476 nan 8.240 nan 0.000 0.436 254 R N 1.260 121.768 120.500 0.013 0.000 2.094 254 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 254 R C 2.573 178.886 176.300 0.022 0.000 1.137 254 R CA 1.761 57.872 56.100 0.017 0.000 0.943 254 R CB -0.610 29.700 30.300 0.017 0.000 0.850 254 R HN 0.361 nan 8.270 nan 0.000 0.433 255 A N 1.404 124.238 122.820 0.024 0.000 1.908 255 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 255 A C 2.262 179.861 177.584 0.024 0.000 1.181 255 A CA 1.506 53.562 52.037 0.031 0.000 0.627 255 A CB -0.526 18.495 19.000 0.035 0.000 0.818 255 A HN 0.404 nan 8.150 nan 0.000 0.445 256 R N -0.502 120.008 120.500 0.017 0.000 2.081 256 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 256 R C 2.293 178.601 176.300 0.014 0.000 1.131 256 R CA 1.680 57.787 56.100 0.013 0.000 0.960 256 R CB -0.435 29.871 30.300 0.009 0.000 0.856 256 R HN 0.715 nan 8.270 nan 0.000 0.436 257 Q N 0.370 120.179 119.800 0.016 0.000 2.364 257 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 257 Q C 1.121 177.131 176.000 0.017 0.000 0.977 257 Q CA 1.024 56.836 55.803 0.016 0.000 0.885 257 Q CB 0.092 28.840 28.738 0.017 0.000 0.941 257 Q HN 0.491 nan 8.270 nan 0.000 0.464 258 E N -0.684 119.529 120.200 0.021 0.000 2.489 258 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 258 E C 0.849 177.462 176.600 0.021 0.000 1.057 258 E CA 0.302 56.716 56.400 0.024 0.000 0.866 258 E CB 0.466 30.186 29.700 0.034 0.000 0.916 258 E HN 0.486 nan 8.360 nan 0.000 0.500 259 G N 1.989 110.799 108.800 0.016 0.000 2.176 259 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.232 259 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.232 259 G C 0.203 175.109 174.900 0.009 0.000 0.986 259 G CA 0.175 45.281 45.100 0.011 0.000 0.643 259 G HN 0.339 nan 8.290 nan 0.000 0.522 260 Q N 0.610 120.419 119.800 0.014 0.000 2.373 260 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 260 Q C -0.611 175.392 176.000 0.005 0.000 0.980 260 Q CA -0.266 55.543 55.803 0.011 0.000 0.882 260 Q CB 0.542 29.293 28.738 0.022 0.000 1.249 260 Q HN 0.128 nan 8.270 nan 0.000 0.438 261 D N 4.559 124.959 120.400 -0.002 0.000 2.494 261 D HA 0.224 4.864 4.640 -0.000 0.000 0.217 261 D C -1.032 175.266 176.300 -0.003 0.000 1.153 261 D CA -0.136 53.859 54.000 -0.009 0.000 0.954 261 D CB -0.098 40.691 40.800 -0.018 0.000 1.034 261 D HN 0.337 nan 8.370 nan 0.000 0.518 262 I N 2.054 122.624 120.570 0.001 0.000 2.730 262 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 262 I C 0.603 176.723 176.117 0.006 0.000 1.089 262 I CA -0.689 60.615 61.300 0.007 0.000 1.041 262 I CB 1.545 39.549 38.000 0.007 0.000 1.235 262 I HN 0.256 nan 8.210 nan 0.000 0.423 263 T N 0.913 115.481 114.554 0.024 0.000 2.865 263 T HA 0.850 5.200 4.350 -0.000 0.000 0.294 263 T C -0.408 174.276 174.700 -0.027 0.000 1.119 263 T CA -0.722 61.407 62.100 0.048 0.000 1.007 263 T CB 2.128 71.066 68.868 0.116 0.000 1.225 263 T HN 0.944 nan 8.240 nan 0.000 0.515 264 C N -0.184 119.086 119.300 -0.049 0.000 3.318 264 C HA 0.986 5.446 4.460 -0.000 0.000 0.322 264 C C -1.112 173.839 174.990 -0.065 0.000 1.398 264 C CA -0.837 58.042 59.018 -0.231 0.000 1.339 264 C CB 1.058 28.709 27.740 -0.150 0.000 1.668 264 C HN 1.409 nan 8.230 nan 0.000 0.462 265 E N 1.159 121.298 120.200 -0.101 0.000 2.433 265 E HA 0.826 5.176 4.350 -0.000 0.000 0.273 265 E C -0.951 175.685 176.600 0.061 0.000 0.950 265 E CA -0.383 56.065 56.400 0.079 0.000 0.796 265 E CB 2.073 31.913 29.700 0.234 0.000 1.330 265 E HN 0.876 nan 8.360 nan 0.000 0.455 266 S N -0.840 114.939 115.700 0.132 0.000 2.776 266 S HA 0.670 5.140 4.470 -0.000 0.000 0.292 266 S C -1.490 173.239 174.600 0.215 0.000 1.187 266 S CA -0.499 57.819 58.200 0.197 0.000 0.834 266 S CB 1.377 64.743 63.200 0.278 0.000 1.199 266 S HN 0.706 nan 8.310 nan 0.000 0.514 267 C N 2.129 121.580 119.300 0.251 0.000 2.802 267 C HA 0.563 5.023 4.460 -0.000 0.000 0.307 267 C C -1.444 173.498 174.990 -0.079 0.000 1.222 267 C CA -1.184 57.786 59.018 -0.080 0.000 1.580 267 C CB 1.628 29.006 27.740 -0.603 0.000 2.119 267 C HN 0.736 nan 8.230 nan 0.000 0.479 268 P HA -0.204 nan 4.420 nan 0.000 0.216 268 P C 1.195 178.557 177.300 0.103 0.000 1.150 268 P CA 1.815 64.957 63.100 0.070 0.000 0.837 268 P CB -0.261 31.477 31.700 0.063 0.000 0.786 269 H N -1.999 117.101 119.070 0.050 0.000 2.489 269 H HA -0.109 4.446 4.556 -0.000 0.000 0.295 269 H C 1.227 176.426 175.328 -0.215 0.000 1.082 269 H CA 0.933 56.930 56.048 -0.084 0.000 1.295 269 H CB -1.370 28.209 29.762 -0.306 0.000 1.380 269 H HN 0.203 nan 8.280 nan 0.000 0.548 270 Y N -0.385 119.845 120.300 -0.118 0.000 2.511 270 Y HA 0.106 4.656 4.550 -0.000 0.000 0.279 270 Y C 1.288 176.919 175.900 -0.449 0.000 1.157 270 Y CA 0.008 57.945 58.100 -0.272 0.000 1.300 270 Y CB -0.056 38.140 38.460 -0.440 0.000 1.052 270 Y HN 0.082 nan 8.280 nan 0.000 0.529 271 F N -2.365 117.527 119.950 -0.098 0.000 2.712 271 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 271 F C 1.758 177.637 175.800 0.131 0.000 1.114 271 F CA 0.209 58.047 58.000 -0.271 0.000 1.305 271 F CB 0.155 38.682 39.000 -0.789 0.000 1.086 271 F HN -0.112 nan 8.300 nan 0.000 0.599 272 V N -2.244 117.879 119.914 0.349 0.000 3.477 272 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 272 V C -0.006 176.266 176.094 0.297 0.000 1.433 272 V CA 0.033 62.559 62.300 0.377 0.000 1.052 272 V CB -0.216 31.819 31.823 0.353 0.000 0.895 272 V HN 0.012 nan 8.190 nan 0.000 0.438 273 L N 1.780 123.142 121.223 0.232 0.000 2.354 273 L HA 0.772 5.112 4.340 -0.000 0.000 0.264 273 L C -1.133 175.826 176.870 0.148 0.000 1.008 273 L CA -0.660 54.283 54.840 0.171 0.000 0.819 273 L CB 2.193 44.314 42.059 0.103 0.000 1.339 273 L HN 0.411 nan 8.230 nan 0.000 0.420 274 D N -1.693 118.793 120.400 0.143 0.000 2.566 274 D HA 0.288 4.928 4.640 -0.000 0.000 0.254 274 D C 0.418 176.802 176.300 0.141 0.000 1.090 274 D CA -0.589 53.491 54.000 0.133 0.000 1.034 274 D CB 1.044 41.923 40.800 0.130 0.000 1.434 274 D HN 0.386 nan 8.370 nan 0.000 0.509 275 T N -0.523 114.091 114.554 0.099 0.000 2.699 275 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 275 T C 0.925 175.619 174.700 -0.011 0.000 1.036 275 T CA 1.709 63.816 62.100 0.012 0.000 1.147 275 T CB -0.391 68.326 68.868 -0.253 0.000 0.862 275 T HN 0.446 nan 8.240 nan 0.000 0.446 276 D N 1.298 121.751 120.400 0.089 0.000 2.104 276 D HA -0.102 4.537 4.640 -0.000 0.000 0.194 276 D C 2.382 178.756 176.300 0.123 0.000 0.994 276 D CA 1.196 55.290 54.000 0.156 0.000 0.830 276 D CB -0.295 40.595 40.800 0.151 0.000 0.959 276 D HN 0.521 nan 8.370 nan 0.000 0.452 277 Q N -0.678 119.201 119.800 0.131 0.000 2.167 277 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 277 Q C 2.020 178.123 176.000 0.171 0.000 0.970 277 Q CA 0.547 56.428 55.803 0.130 0.000 0.855 277 Q CB -0.166 28.647 28.738 0.126 0.000 0.911 277 Q HN 0.246 nan 8.270 nan 0.000 0.438 278 F N 2.150 122.096 119.950 -0.007 0.000 2.171 278 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 278 F C 1.970 177.758 175.800 -0.020 0.000 1.090 278 F CA 1.745 59.725 58.000 -0.035 0.000 1.293 278 F CB -0.335 38.637 39.000 -0.046 0.000 1.013 278 F HN -0.009 nan 8.300 nan 0.000 0.486 279 E N 0.778 120.954 120.200 -0.040 0.000 2.077 279 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 279 E C 2.165 178.761 176.600 -0.007 0.000 0.989 279 E CA 1.939 58.266 56.400 -0.122 0.000 0.800 279 E CB -0.422 29.276 29.700 -0.003 0.000 0.746 279 E HN 0.707 nan 8.360 nan 0.000 0.452 280 E N -0.152 120.077 120.200 0.048 0.000 2.152 280 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 280 E C 2.213 178.846 176.600 0.056 0.000 0.983 280 E CA 0.945 57.374 56.400 0.048 0.000 0.818 280 E CB -0.312 29.421 29.700 0.056 0.000 0.758 280 E HN 0.329 nan 8.360 nan 0.000 0.467 281 I N 1.171 121.792 120.570 0.085 0.000 2.233 281 I HA 0.008 4.178 4.170 -0.000 0.000 0.243 281 I C 1.460 177.621 176.117 0.075 0.000 1.093 281 I CA 1.240 62.586 61.300 0.075 0.000 1.380 281 I CB -0.403 37.638 38.000 0.069 0.000 1.067 281 I HN 0.390 nan 8.210 nan 0.000 0.413 282 G N 0.333 109.208 108.800 0.125 0.000 2.396 282 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 282 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 282 G C 0.633 175.634 174.900 0.168 0.000 1.248 282 G CA 0.052 45.211 45.100 0.099 0.000 1.033 282 G HN 0.214 nan 8.290 nan 0.000 0.502 283 T N -0.551 114.055 114.554 0.086 0.000 2.897 283 T HA -0.047 4.303 4.350 -0.000 0.000 0.271 283 T C 2.453 177.135 174.700 -0.031 0.000 1.084 283 T CA 1.990 64.120 62.100 0.050 0.000 1.123 283 T CB -0.248 68.620 68.868 -0.001 0.000 0.865 283 T HN 0.692 nan 8.240 nan 0.000 0.496 284 L N 0.244 121.443 121.223 -0.040 0.000 2.362 284 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 284 L C 2.740 179.476 176.870 -0.225 0.000 1.134 284 L CA 0.934 55.710 54.840 -0.107 0.000 0.807 284 L CB -0.436 41.577 42.059 -0.076 0.000 0.927 284 L HN 0.429 nan 8.230 nan 0.000 0.447 285 A N -0.298 122.374 122.820 -0.247 0.000 2.460 285 A HA 0.082 4.402 4.320 -0.000 0.000 0.258 285 A C 0.634 177.591 177.584 -1.046 0.000 1.300 285 A CA -0.242 51.487 52.037 -0.514 0.000 0.913 285 A CB -0.136 18.667 19.000 -0.329 0.000 1.031 285 A HN 0.102 nan 8.150 nan 0.000 0.512 286 K N 1.090 121.065 120.400 -0.708 0.000 2.262 286 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 286 K C -0.533 175.762 176.600 -0.509 0.000 1.066 286 K CA -0.149 55.716 56.287 -0.703 0.000 0.901 286 K CB -0.092 32.227 32.500 -0.302 0.000 1.089 286 K HN 0.482 nan 8.250 nan 0.000 0.476 287 C N 1.083 120.137 119.300 -0.409 0.000 3.171 287 C HA 0.605 5.065 4.460 -0.000 0.000 0.308 287 C C 1.541 176.507 174.990 -0.039 0.000 1.334 287 C CA -0.785 58.066 59.018 -0.278 0.000 1.473 287 C CB 1.195 28.718 27.740 -0.360 0.000 1.866 287 C HN 0.838 nan 8.230 nan 0.000 0.465 288 S N 1.842 117.502 115.700 -0.066 0.000 2.534 288 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 288 S C -1.814 172.795 174.600 0.015 0.000 1.097 288 S CA 1.331 59.548 58.200 0.029 0.000 1.288 288 S CB -1.061 62.187 63.200 0.079 0.000 1.109 288 S HN 0.895 nan 8.310 nan 0.000 0.398 289 P HA 0.187 nan 4.420 nan 0.000 0.261 289 P C -2.550 174.776 177.300 0.043 0.000 1.203 289 P CA -1.030 61.991 63.100 -0.132 0.000 0.767 289 P CB 0.026 31.544 31.700 -0.303 0.000 0.785 290 P HA 0.107 nan 4.420 nan 0.000 0.270 290 P C 0.114 177.540 177.300 0.211 0.000 1.223 290 P CA 0.052 63.222 63.100 0.116 0.000 0.785 290 P CB 0.858 32.541 31.700 -0.029 0.000 0.923 291 I N 2.451 123.133 120.570 0.186 0.000 2.379 291 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 291 I C 1.547 177.759 176.117 0.159 0.000 1.063 291 I CA -0.181 61.240 61.300 0.202 0.000 1.351 291 I CB 0.201 38.225 38.000 0.040 0.000 1.410 291 I HN 0.235 nan 8.210 nan 0.000 0.505 292 R N 3.611 124.173 120.500 0.103 0.000 2.517 292 R HA 0.225 4.565 4.340 -0.000 0.000 0.250 292 R C -0.212 176.119 176.300 0.052 0.000 1.213 292 R CA -0.816 55.309 56.100 0.043 0.000 1.146 292 R CB 0.400 30.693 30.300 -0.012 0.000 1.279 292 R HN 0.619 nan 8.270 nan 0.000 0.597 293 D N -0.331 120.093 120.400 0.041 0.000 2.369 293 D HA -0.076 4.564 4.640 -0.000 0.000 0.241 293 D C 1.056 177.402 176.300 0.076 0.000 1.271 293 D CA -0.285 53.754 54.000 0.065 0.000 0.942 293 D CB 0.464 41.310 40.800 0.077 0.000 1.129 293 D HN 0.336 nan 8.370 nan 0.000 0.476 294 L N -0.650 120.630 121.223 0.094 0.000 2.042 294 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 294 L C 2.326 179.257 176.870 0.103 0.000 1.076 294 L CA 1.919 56.825 54.840 0.110 0.000 0.749 294 L CB -0.377 41.747 42.059 0.108 0.000 0.893 294 L HN 0.690 nan 8.230 nan 0.000 0.432 295 E N -0.008 120.240 120.200 0.080 0.000 2.058 295 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 295 E C 1.971 178.609 176.600 0.063 0.000 0.997 295 E CA 1.528 57.970 56.400 0.070 0.000 0.801 295 E CB -0.176 29.557 29.700 0.054 0.000 0.746 295 E HN 0.483 nan 8.360 nan 0.000 0.450 296 N N 0.588 119.313 118.700 0.041 0.000 2.104 296 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 296 N C 1.975 177.485 175.510 -0.001 0.000 1.024 296 N CA 1.566 54.620 53.050 0.006 0.000 0.853 296 N CB -0.195 38.281 38.487 -0.018 0.000 1.008 296 N HN 0.342 nan 8.380 nan 0.000 0.424 297 Q N 0.349 120.170 119.800 0.036 0.000 2.096 297 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 297 Q C 1.656 177.781 176.000 0.208 0.000 0.982 297 Q CA 1.554 57.391 55.803 0.057 0.000 0.850 297 Q CB 0.067 28.900 28.738 0.159 0.000 0.901 297 Q HN 0.142 nan 8.270 nan 0.000 0.422 298 K N 0.200 120.741 120.400 0.234 0.000 2.063 298 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 298 K C 0.988 177.733 176.600 0.242 0.000 1.048 298 K CA 1.064 57.519 56.287 0.281 0.000 0.928 298 K CB -0.908 31.692 32.500 0.167 0.000 0.713 298 K HN 0.354 nan 8.250 nan 0.000 0.442 302 E N 1.365 121.854 120.200 0.482 0.000 2.051 302 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 302 E C 1.710 178.486 176.600 0.293 0.000 0.991 302 E CA 1.579 58.177 56.400 0.330 0.000 0.799 302 E CB 0.205 30.027 29.700 0.203 0.000 0.748 302 E HN -0.106 nan 8.360 nan 0.000 0.449 303 K N 0.686 121.226 120.400 0.234 0.000 2.057 303 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 303 K C 2.007 178.717 176.600 0.184 0.000 1.049 303 K CA 0.661 57.050 56.287 0.170 0.000 0.931 303 K CB -0.491 32.074 32.500 0.109 0.000 0.714 303 K HN 0.158 nan 8.250 nan 0.000 0.440 304 L N -0.620 120.746 121.223 0.238 0.000 2.017 304 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 304 L C 1.912 178.813 176.870 0.051 0.000 1.073 304 L CA 1.716 56.616 54.840 0.099 0.000 0.745 304 L CB -0.286 41.765 42.059 -0.013 0.000 0.894 304 L HN 0.160 nan 8.230 nan 0.000 0.432 305 F N 0.171 120.234 119.950 0.188 0.000 2.293 305 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 305 F C 2.206 178.065 175.800 0.099 0.000 1.086 305 F CA 1.351 59.438 58.000 0.146 0.000 1.375 305 F CB -0.395 38.701 39.000 0.160 0.000 1.045 305 F HN 0.237 nan 8.300 nan 0.000 0.516 306 N N -0.148 118.705 118.700 0.255 0.000 2.461 306 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 306 N C 1.281 176.854 175.510 0.104 0.000 1.134 306 N CA 0.946 54.094 53.050 0.162 0.000 0.878 306 N CB -0.060 38.509 38.487 0.136 0.000 0.972 306 N HN 0.216 nan 8.380 nan 0.000 0.456 307 G N 0.303 109.153 108.800 0.084 0.000 2.160 307 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 307 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 307 G C 0.518 175.441 174.900 0.038 0.000 1.008 307 G CA 0.448 45.574 45.100 0.044 0.000 0.724 307 G HN 0.551 nan 8.290 nan 0.000 0.514 308 E N -0.863 119.366 120.200 0.049 0.000 2.474 308 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 308 E C 0.824 177.442 176.600 0.029 0.000 1.041 308 E CA 0.147 56.570 56.400 0.038 0.000 0.874 308 E CB 0.482 30.209 29.700 0.045 0.000 0.914 308 E HN 0.632 nan 8.360 nan 0.000 0.498 309 I N 1.727 122.317 120.570 0.033 0.000 2.382 309 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 309 I C 0.620 176.747 176.117 0.018 0.000 1.007 309 I CA -0.429 60.890 61.300 0.032 0.000 1.142 309 I CB 1.526 39.567 38.000 0.068 0.000 1.289 309 I HN -0.091 nan 8.210 nan 0.000 0.453 310 D N 4.719 125.137 120.400 0.031 0.000 2.097 310 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 310 D C 0.478 176.793 176.300 0.024 0.000 0.989 310 D CA 1.374 55.393 54.000 0.030 0.000 0.827 310 D CB 0.283 41.115 40.800 0.053 0.000 0.966 310 D HN 0.572 nan 8.370 nan 0.000 0.456 311 C N -0.584 118.752 119.300 0.060 0.000 3.241 311 C HA 0.663 5.123 4.460 -0.000 0.000 0.312 311 C C -0.985 174.021 174.990 0.026 0.000 1.350 311 C CA -1.290 57.746 59.018 0.031 0.000 1.415 311 C CB 1.523 29.302 27.740 0.065 0.000 1.770 311 C HN -0.010 nan 8.230 nan 0.000 0.466 312 L N 1.743 122.946 121.223 -0.033 0.000 2.317 312 L HA 0.863 5.203 4.340 -0.000 0.000 0.281 312 L C 0.083 176.963 176.870 0.017 0.000 1.024 312 L CA -0.200 54.618 54.840 -0.037 0.000 0.810 312 L CB 1.361 43.331 42.059 -0.149 0.000 1.240 312 L HN 0.819 nan 8.230 nan 0.000 0.427 313 V N 1.805 121.756 119.914 0.062 0.000 3.078 313 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 313 V C 0.909 177.063 176.094 0.100 0.000 1.138 313 V CA 0.229 62.588 62.300 0.098 0.000 1.007 313 V CB 2.714 34.641 31.823 0.173 0.000 1.045 313 V HN 0.966 nan 8.190 nan 0.000 0.432 314 S N 1.866 117.648 115.700 0.137 0.000 2.377 314 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 314 S C 0.998 175.747 174.600 0.249 0.000 1.030 314 S CA 1.355 59.672 58.200 0.196 0.000 0.970 314 S CB -0.309 63.014 63.200 0.207 0.000 0.830 314 S HN 1.380 nan 8.310 nan 0.000 0.473 315 D N 0.762 121.273 120.400 0.184 0.000 2.772 315 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 315 D C -0.210 176.266 176.300 0.293 0.000 1.143 315 D CA 0.877 54.950 54.000 0.122 0.000 0.700 315 D CB -2.561 38.207 40.800 -0.054 0.000 1.076 315 D HN 0.819 nan 8.370 nan 0.000 0.430 316 H N -0.001 119.196 119.070 0.212 0.000 3.157 316 H HA 0.338 4.894 4.556 -0.000 0.000 0.299 316 H C -0.387 175.059 175.328 0.196 0.000 0.961 316 H CA 1.348 57.479 56.048 0.138 0.000 1.428 316 H CB 0.357 30.179 29.762 0.101 0.000 1.459 316 H HN 0.033 nan 8.280 nan 0.000 0.566 317 S N 8.356 123.874 115.700 -0.303 0.000 2.312 317 S HA 0.220 4.690 4.470 -0.000 0.000 0.173 317 S C -2.760 171.703 174.600 -0.227 0.000 1.488 317 S CA -1.014 57.097 58.200 -0.148 0.000 1.239 317 S CB 1.192 64.406 63.200 0.024 0.000 1.215 317 S HN 0.634 nan 8.310 nan 0.000 0.438 318 P HA 0.680 nan 4.420 nan 0.000 0.279 318 P C -0.371 176.773 177.300 -0.261 0.000 1.276 318 P CA -0.366 62.532 63.100 -0.336 0.000 0.801 318 P CB 0.921 32.410 31.700 -0.351 0.000 1.127 319 C N -2.496 116.671 119.300 -0.222 0.000 3.275 319 C HA 0.543 5.003 4.460 -0.000 0.000 0.345 319 C C -2.918 171.875 174.990 -0.327 0.000 1.257 319 C CA -1.843 56.954 59.018 -0.368 0.000 1.203 319 C CB 0.535 27.899 27.740 -0.627 0.000 1.492 319 C HN 0.483 nan 8.230 nan 0.000 0.484 320 P HA 0.240 nan 4.420 nan 0.000 0.267 320 P C -1.613 175.435 177.300 -0.419 0.000 1.205 320 P CA -0.350 62.362 63.100 -0.647 0.000 0.765 320 P CB 0.495 31.952 31.700 -0.404 0.000 0.828 321 P HA -0.191 nan 4.420 nan 0.000 0.218 321 P C 0.361 177.579 177.300 -0.137 0.000 1.146 321 P CA 1.307 64.288 63.100 -0.198 0.000 0.820 321 P CB 0.330 31.940 31.700 -0.149 0.000 0.778 325 A N 0.385 123.191 122.820 -0.024 0.000 2.286 325 A HA 0.823 5.143 4.320 -0.000 0.000 0.286 325 A C 0.673 178.248 177.584 -0.014 0.000 1.097 325 A CA 0.406 52.431 52.037 -0.020 0.000 0.821 325 A CB 0.259 19.244 19.000 -0.025 0.000 1.076 325 A HN 0.609 nan 8.150 nan 0.000 0.490 326 G N 0.488 109.280 108.800 -0.013 0.000 2.498 326 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.651 326 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.651 326 G C -0.393 174.498 174.900 -0.016 0.000 1.284 326 G CA -0.276 44.816 45.100 -0.013 0.000 0.950 326 G HN 1.633 nan 8.290 nan 0.000 0.511 327 N N 0.059 118.749 118.700 -0.018 0.000 2.381 327 N HA 0.384 5.124 4.740 -0.000 0.000 0.254 327 N C 1.057 176.544 175.510 -0.038 0.000 1.264 327 N CA -0.391 52.644 53.050 -0.024 0.000 0.942 327 N CB 0.720 39.196 38.487 -0.019 0.000 1.190 327 N HN 0.604 nan 8.380 nan 0.000 0.495 331 A N 1.124 123.922 122.820 -0.036 0.000 2.613 331 A HA 0.050 4.370 4.320 -0.000 0.000 0.230 331 A C -0.375 177.204 177.584 -0.009 0.000 1.051 331 A CA 0.664 52.691 52.037 -0.017 0.000 0.754 331 A CB -0.218 18.756 19.000 -0.043 0.000 0.979 331 A HN 0.357 nan 8.150 nan 0.000 0.510 332 W N 1.761 122.987 121.300 -0.123 0.000 2.190 332 W HA 0.471 5.131 4.660 -0.000 0.000 0.330 332 W C 0.664 177.088 176.519 -0.159 0.000 1.299 332 W CA 0.754 58.022 57.345 -0.129 0.000 1.215 332 W CB 0.687 30.071 29.460 -0.126 0.000 1.147 332 W HN 0.870 nan 8.180 nan 0.000 0.563 333 G N 2.591 110.937 108.800 -0.757 0.000 2.356 333 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 333 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 333 G C -0.573 173.880 174.900 -0.745 0.000 1.145 333 G CA -0.031 44.692 45.100 -0.629 0.000 0.850 333 G HN 1.073 nan 8.290 nan 0.000 0.487 334 G N 0.622 109.193 108.800 -0.382 0.000 2.378 334 G HA2 0.355 4.315 3.960 -0.000 0.000 0.302 334 G HA3 0.355 4.315 3.960 -0.000 0.000 0.302 334 G C -1.233 173.524 174.900 -0.239 0.000 1.669 334 G CA -0.906 44.040 45.100 -0.256 0.000 0.920 334 G HN 0.551 nan 8.290 nan 0.000 0.697 335 I N 1.731 122.111 120.570 -0.316 0.000 2.321 335 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 335 I C 0.850 176.846 176.117 -0.201 0.000 0.998 335 I CA -0.923 60.163 61.300 -0.357 0.000 1.227 335 I CB 1.248 38.846 38.000 -0.671 0.000 1.368 335 I HN 0.764 nan 8.210 nan 0.000 0.466 336 A N 4.886 127.601 122.820 -0.175 0.000 2.506 336 A HA 0.624 4.944 4.320 -0.000 0.000 0.320 336 A C 0.889 178.549 177.584 0.127 0.000 1.424 336 A CA -0.123 51.807 52.037 -0.177 0.000 1.044 336 A CB -0.397 18.424 19.000 -0.297 0.000 1.140 336 A HN 0.954 nan 8.150 nan 0.000 0.538 337 G N 1.423 110.460 108.800 0.396 0.000 4.530 337 G HA2 0.272 4.232 3.960 -0.000 0.000 0.284 337 G HA3 0.272 4.232 3.960 -0.000 0.000 0.284 337 G C 0.703 175.831 174.900 0.379 0.000 1.008 337 G CA 0.179 45.594 45.100 0.525 0.000 0.770 337 G HN 0.581 nan 8.290 nan 0.000 0.424 338 L N 0.414 121.743 121.223 0.176 0.000 2.127 338 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 338 L C 2.380 179.305 176.870 0.091 0.000 1.089 338 L CA 2.092 56.916 54.840 -0.026 0.000 0.757 338 L CB 0.012 41.737 42.059 -0.557 0.000 0.899 338 L HN 0.394 nan 8.230 nan 0.000 0.434 339 Q N -1.967 117.963 119.800 0.217 0.000 2.424 339 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 339 Q C 1.263 177.296 176.000 0.055 0.000 0.933 339 Q CA 0.801 56.638 55.803 0.057 0.000 0.929 339 Q CB 0.270 28.945 28.738 -0.106 0.000 1.037 339 Q HN 0.516 nan 8.270 nan 0.000 0.511 340 S N -0.732 115.024 115.700 0.094 0.000 2.539 340 S HA 0.137 4.607 4.470 -0.000 0.000 0.221 340 S C 0.551 175.108 174.600 -0.071 0.000 0.987 340 S CA -0.520 57.668 58.200 -0.020 0.000 0.929 340 S CB 0.273 63.372 63.200 -0.168 0.000 0.832 340 S HN 0.335 nan 8.310 nan 0.000 0.492 347 D N 1.191 121.692 120.400 0.169 0.000 2.084 347 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 347 D C 1.870 178.174 176.300 0.006 0.000 0.990 347 D CA 2.191 56.237 54.000 0.078 0.000 0.826 347 D CB 0.022 40.903 40.800 0.134 0.000 0.971 347 D HN 0.355 nan 8.370 nan 0.000 0.453 348 E N -0.291 119.968 120.200 0.098 0.000 2.051 348 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 348 E C 1.842 178.475 176.600 0.055 0.000 0.991 348 E CA 1.485 57.964 56.400 0.132 0.000 0.799 348 E CB -0.522 29.388 29.700 0.351 0.000 0.748 348 E HN 0.323 nan 8.360 nan 0.000 0.449 349 A N -0.481 122.441 122.820 0.171 0.000 1.850 349 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 349 A C 2.461 180.033 177.584 -0.021 0.000 1.208 349 A CA 1.275 53.406 52.037 0.156 0.000 0.609 349 A CB -0.630 18.531 19.000 0.268 0.000 0.860 349 A HN 0.145 nan 8.150 nan 0.000 0.448 350 V N 0.174 119.930 119.914 -0.264 0.000 2.302 350 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 350 V C 2.654 178.529 176.094 -0.364 0.000 1.036 350 V CA 2.082 64.117 62.300 -0.441 0.000 1.020 350 V CB -0.917 30.255 31.823 -1.085 0.000 0.657 350 V HN 0.592 nan 8.190 nan 0.000 0.453 351 Q N -0.267 119.296 119.800 -0.395 0.000 2.033 351 Q HA -0.180 4.160 4.340 -0.000 0.000 0.196 351 Q C 2.328 178.249 176.000 -0.132 0.000 0.970 351 Q CA 1.306 56.977 55.803 -0.220 0.000 0.828 351 Q CB -0.140 28.513 28.738 -0.143 0.000 0.895 351 Q HN 0.435 nan 8.270 nan 0.000 0.440 352 K N 0.646 120.974 120.400 -0.120 0.000 2.031 352 K HA -0.030 4.289 4.320 -0.000 0.000 0.205 352 K C 1.669 178.178 176.600 -0.151 0.000 1.049 352 K CA 1.125 57.342 56.287 -0.117 0.000 0.939 352 K CB 0.207 32.636 32.500 -0.118 0.000 0.717 352 K HN -0.015 nan 8.250 nan 0.000 0.438 353 R N -0.549 119.857 120.500 -0.158 0.000 2.432 353 R HA 0.252 4.592 4.340 -0.000 0.000 0.260 353 R C 0.128 176.398 176.300 -0.049 0.000 0.935 353 R CA 0.252 56.260 56.100 -0.152 0.000 1.080 353 R CB 1.078 31.246 30.300 -0.219 0.000 1.155 353 R HN 0.287 nan 8.270 nan 0.000 0.531 357 L N 0.195 121.458 121.223 0.066 0.000 2.042 357 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 357 L C -1.486 175.494 176.870 0.183 0.000 1.076 357 L CA 1.074 55.991 54.840 0.128 0.000 0.749 357 L CB -1.683 40.441 42.059 0.109 0.000 0.893 357 L HN 0.449 nan 8.230 nan 0.000 0.432 361 G N 1.415 110.292 108.800 0.128 0.000 2.440 361 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 361 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 361 G C 1.431 176.295 174.900 -0.060 0.000 1.154 361 G CA 1.428 46.545 45.100 0.028 0.000 0.767 361 G HN 0.257 nan 8.290 nan 0.000 0.552 362 K N -0.034 120.346 120.400 -0.035 0.000 2.026 362 K HA 0.124 4.444 4.320 -0.000 0.000 0.208 362 K C 1.577 178.124 176.600 -0.088 0.000 1.048 362 K CA 0.235 56.496 56.287 -0.043 0.000 0.929 362 K CB -0.597 31.891 32.500 -0.021 0.000 0.713 362 K HN 0.310 nan 8.250 nan 0.000 0.439 366 T N 1.876 116.416 114.554 -0.023 0.000 2.684 366 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 366 T C 1.700 176.394 174.700 -0.010 0.000 1.036 366 T CA 1.804 63.899 62.100 -0.008 0.000 1.148 366 T CB -0.453 68.414 68.868 -0.003 0.000 0.863 366 T HN 0.449 nan 8.240 nan 0.000 0.436 367 N N 1.654 120.342 118.700 -0.019 0.000 2.120 367 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 367 N C 2.146 177.644 175.510 -0.021 0.000 1.024 367 N CA 1.358 54.394 53.050 -0.024 0.000 0.852 367 N CB -0.718 37.755 38.487 -0.022 0.000 1.003 367 N HN 0.467 nan 8.380 nan 0.000 0.424 368 A N 0.991 123.825 122.820 0.023 0.000 1.877 368 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 368 A C 2.378 180.049 177.584 0.144 0.000 1.186 368 A CA 2.022 54.128 52.037 0.115 0.000 0.620 368 A CB -0.936 18.146 19.000 0.138 0.000 0.822 368 A HN 0.318 nan 8.150 nan 0.000 0.443 369 A N -0.022 122.841 122.820 0.072 0.000 1.908 369 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 369 A C 1.782 179.382 177.584 0.026 0.000 1.181 369 A CA 1.993 54.065 52.037 0.058 0.000 0.627 369 A CB -0.596 18.418 19.000 0.023 0.000 0.818 369 A HN 0.469 nan 8.150 nan 0.000 0.445 370 D N -0.142 120.249 120.400 -0.015 0.000 2.117 370 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 370 D C 1.855 178.089 176.300 -0.110 0.000 0.982 370 D CA 0.994 54.966 54.000 -0.046 0.000 0.828 370 D CB -0.331 40.442 40.800 -0.045 0.000 0.967 370 D HN 0.515 nan 8.370 nan 0.000 0.464 371 I N -0.192 120.257 120.570 -0.202 0.000 2.226 371 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 371 I C 1.365 177.136 176.117 -0.577 0.000 1.100 371 I CA 0.967 61.998 61.300 -0.448 0.000 1.374 371 I CB -0.103 37.473 38.000 -0.706 0.000 1.057 371 I HN -0.101 nan 8.210 nan 0.000 0.413 372 F N 0.582 120.479 119.950 -0.087 0.000 2.732 372 F HA 0.311 4.838 4.527 -0.000 0.000 0.303 372 F C 1.638 177.402 175.800 -0.059 0.000 1.110 372 F CA 0.263 58.213 58.000 -0.083 0.000 1.355 372 F CB -0.301 38.636 39.000 -0.105 0.000 1.081 372 F HN 0.124 nan 8.300 nan 0.000 0.565 373 G N 1.226 110.053 108.800 0.045 0.000 2.221 373 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.265 373 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.265 373 G C 0.150 175.069 174.900 0.032 0.000 1.041 373 G CA -0.206 44.910 45.100 0.027 0.000 0.807 373 G HN 0.359 nan 8.290 nan 0.000 0.502 374 L N 1.239 122.487 121.223 0.043 0.000 2.466 374 L HA 0.166 4.506 4.340 -0.000 0.000 0.248 374 L C 2.265 179.139 176.870 0.007 0.000 1.240 374 L CA -0.002 54.850 54.840 0.021 0.000 1.180 374 L CB 0.446 42.520 42.059 0.025 0.000 1.413 374 L HN 0.535 nan 8.230 nan 0.000 0.406 375 Q N 0.315 120.117 119.800 0.003 0.000 2.268 375 Q HA -0.254 4.086 4.340 -0.000 0.000 0.210 375 Q C 0.921 176.918 176.000 -0.005 0.000 0.988 375 Q CA 1.504 57.307 55.803 0.000 0.000 0.883 375 Q CB 0.056 28.795 28.738 0.002 0.000 0.911 375 Q HN 0.586 nan 8.270 nan 0.000 0.430 376 Q N -0.059 119.735 119.800 -0.011 0.000 2.425 376 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 376 Q C 0.094 176.076 176.000 -0.031 0.000 0.933 376 Q CA 0.500 56.291 55.803 -0.020 0.000 0.939 376 Q CB 0.561 29.283 28.738 -0.027 0.000 1.044 376 Q HN 0.248 nan 8.270 nan 0.000 0.513 377 K N -1.050 119.335 120.400 -0.024 0.000 2.280 377 K HA 0.510 4.830 4.320 -0.000 0.000 0.234 377 K C 0.736 177.326 176.600 -0.016 0.000 1.028 377 K CA -0.285 55.984 56.287 -0.031 0.000 0.882 377 K CB 0.700 33.182 32.500 -0.030 0.000 1.194 377 K HN 0.085 nan 8.250 nan 0.000 0.458 378 G N 0.698 109.487 108.800 -0.018 0.000 2.180 378 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 378 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 378 G C 0.002 174.911 174.900 0.014 0.000 0.989 378 G CA 0.907 46.006 45.100 -0.003 0.000 0.692 378 G HN 0.339 nan 8.290 nan 0.000 0.526 379 R N -0.431 120.080 120.500 0.019 0.000 2.514 379 R HA 0.623 4.963 4.340 -0.000 0.000 0.296 379 R C -0.089 176.250 176.300 0.065 0.000 1.012 379 R CA -1.013 55.109 56.100 0.037 0.000 0.897 379 R CB 0.719 31.032 30.300 0.023 0.000 1.184 379 R HN 0.141 nan 8.270 nan 0.000 0.440 380 I N 3.744 124.375 120.570 0.102 0.000 2.243 380 I HA 0.425 4.595 4.170 -0.000 0.000 0.297 380 I C -0.167 176.008 176.117 0.097 0.000 1.161 380 I CA -0.065 61.329 61.300 0.156 0.000 1.298 380 I CB 0.432 38.546 38.000 0.190 0.000 1.475 380 I HN 0.593 nan 8.210 nan 0.000 0.561 381 A N 7.299 130.165 122.820 0.077 0.000 2.587 381 A HA 0.767 5.087 4.320 -0.000 0.000 0.293 381 A C -2.816 174.794 177.584 0.042 0.000 1.087 381 A CA -1.651 50.415 52.037 0.049 0.000 0.692 381 A CB 1.339 20.360 19.000 0.035 0.000 1.291 381 A HN 0.241 nan 8.150 nan 0.000 0.407 382 P HA 0.275 nan 4.420 nan 0.000 0.261 382 P C 1.024 178.338 177.300 0.024 0.000 1.183 382 P CA 2.325 65.440 63.100 0.024 0.000 0.761 382 P CB 0.481 32.193 31.700 0.021 0.000 0.785 383 G N 1.530 110.344 108.800 0.024 0.000 2.195 383 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 383 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 383 G C 0.270 175.176 174.900 0.010 0.000 0.984 383 G CA -0.069 45.042 45.100 0.019 0.000 0.633 383 G HN 0.488 nan 8.290 nan 0.000 0.525 384 K N 1.215 121.620 120.400 0.008 0.000 2.090 384 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 384 K C 0.109 176.689 176.600 -0.034 0.000 1.004 384 K CA -0.686 55.596 56.287 -0.009 0.000 0.919 384 K CB 0.329 32.826 32.500 -0.004 0.000 1.045 384 K HN 0.119 nan 8.250 nan 0.000 0.471 385 D N 0.766 121.128 120.400 -0.064 0.000 2.455 385 D HA 0.072 4.712 4.640 -0.000 0.000 0.241 385 D C -0.384 175.793 176.300 -0.205 0.000 1.138 385 D CA 0.265 54.201 54.000 -0.106 0.000 0.877 385 D CB 0.630 41.363 40.800 -0.111 0.000 1.187 385 D HN 0.480 nan 8.370 nan 0.000 0.451 386 A N 3.002 125.675 122.820 -0.244 0.000 3.026 386 A HA 0.125 4.445 4.320 -0.000 0.000 0.272 386 A C -0.502 176.518 177.584 -0.941 0.000 1.782 386 A CA -0.359 51.363 52.037 -0.525 0.000 1.451 386 A CB -0.320 18.602 19.000 -0.130 0.000 1.081 386 A HN 0.249 nan 8.150 nan 0.000 0.611 387 D N 1.254 121.081 120.400 -0.954 0.000 2.392 387 D HA 0.624 5.264 4.640 -0.000 0.000 0.228 387 D C -0.555 175.309 176.300 -0.726 0.000 1.074 387 D CA 0.367 53.975 54.000 -0.653 0.000 0.838 387 D CB 0.773 41.395 40.800 -0.297 0.000 1.067 387 D HN 0.287 nan 8.370 nan 0.000 0.511 388 F N 0.321 120.301 119.950 0.051 0.000 2.629 388 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 388 F C -0.216 175.641 175.800 0.095 0.000 1.081 388 F CA -1.392 56.678 58.000 0.115 0.000 0.954 388 F CB 1.515 40.664 39.000 0.248 0.000 1.337 388 F HN -0.006 nan 8.300 nan 0.000 0.474 389 V N 2.201 122.352 119.914 0.395 0.000 2.686 389 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 389 V C -1.768 174.597 176.094 0.452 0.000 1.065 389 V CA -0.652 61.810 62.300 0.271 0.000 0.894 389 V CB 1.498 33.420 31.823 0.165 0.000 1.004 389 V HN 0.522 nan 8.190 nan 0.000 0.424 390 F N 6.764 126.731 119.950 0.028 0.000 2.405 390 F HA 0.617 5.144 4.527 -0.000 0.000 0.355 390 F C 0.363 176.110 175.800 -0.088 0.000 1.121 390 F CA -1.361 56.618 58.000 -0.035 0.000 1.112 390 F CB 1.256 40.232 39.000 -0.041 0.000 1.126 390 F HN 0.295 nan 8.300 nan 0.000 0.481 391 I N 3.519 124.079 120.570 -0.016 0.000 2.404 391 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 391 I C -0.161 175.830 176.117 -0.209 0.000 0.992 391 I CA -0.941 60.229 61.300 -0.218 0.000 1.149 391 I CB 1.615 39.247 38.000 -0.613 0.000 1.315 391 I HN 0.295 nan 8.210 nan 0.000 0.446 392 Q N 8.085 127.798 119.800 -0.146 0.000 2.390 392 Q HA 0.374 4.714 4.340 -0.000 0.000 0.249 392 Q C -2.408 173.556 176.000 -0.059 0.000 0.996 392 Q CA -1.977 53.780 55.803 -0.076 0.000 0.899 392 Q CB 1.335 30.054 28.738 -0.031 0.000 1.216 392 Q HN 0.277 nan 8.270 nan 0.000 0.465 393 P HA 0.063 nan 4.420 nan 0.000 0.274 393 P C -0.536 176.822 177.300 0.098 0.000 1.231 393 P CA -0.137 63.042 63.100 0.131 0.000 0.790 393 P CB 0.589 32.407 31.700 0.197 0.000 0.951 394 N N -1.425 117.348 118.700 0.121 0.000 2.688 394 N HA -0.172 4.568 4.740 -0.000 0.000 0.258 394 N C -0.570 174.980 175.510 0.067 0.000 1.016 394 N CA 1.055 54.152 53.050 0.079 0.000 0.747 394 N CB -1.788 36.731 38.487 0.053 0.000 0.895 394 N HN 0.485 nan 8.380 nan 0.000 0.543 395 S N -0.487 115.263 115.700 0.085 0.000 2.750 395 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 395 S C -0.492 174.188 174.600 0.133 0.000 1.165 395 S CA -0.448 57.800 58.200 0.082 0.000 1.047 395 S CB 0.915 64.148 63.200 0.055 0.000 1.056 395 S HN 0.206 nan 8.310 nan 0.000 0.481 396 S N 3.413 119.194 115.700 0.134 0.000 2.690 396 S HA 0.922 5.392 4.470 -0.000 0.000 0.291 396 S C -1.073 173.686 174.600 0.266 0.000 1.138 396 S CA -0.645 57.662 58.200 0.179 0.000 1.013 396 S CB 1.080 64.335 63.200 0.092 0.000 1.053 396 S HN 0.900 nan 8.310 nan 0.000 0.539 397 Y N -2.450 117.871 120.300 0.036 0.000 2.713 397 Y HA 0.727 5.277 4.550 -0.000 0.000 0.335 397 Y C -1.950 173.975 175.900 0.042 0.000 1.222 397 Y CA -1.406 56.714 58.100 0.034 0.000 1.061 397 Y CB 0.358 38.836 38.460 0.031 0.000 1.314 397 Y HN 0.350 nan 8.280 nan 0.000 0.453 398 V N 3.495 123.392 119.914 -0.028 0.000 2.448 398 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 398 V C -0.143 175.917 176.094 -0.056 0.000 1.025 398 V CA -0.930 61.285 62.300 -0.141 0.000 0.859 398 V CB 1.633 33.448 31.823 -0.014 0.000 0.988 398 V HN 0.868 nan 8.190 nan 0.000 0.431 399 L N 5.773 126.896 121.223 -0.167 0.000 2.462 399 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 399 L C 0.548 177.475 176.870 0.095 0.000 1.166 399 L CA 0.480 55.350 54.840 0.050 0.000 0.880 399 L CB 1.180 43.262 42.059 0.038 0.000 1.142 399 L HN 0.978 nan 8.230 nan 0.000 0.473 400 T N 0.555 115.186 114.554 0.130 0.000 2.930 400 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 400 T C 0.984 175.738 174.700 0.090 0.000 1.052 400 T CA -0.921 61.238 62.100 0.098 0.000 1.017 400 T CB 1.374 70.296 68.868 0.090 0.000 1.137 400 T HN 0.528 nan 8.240 nan 0.000 0.511 401 N N 1.132 119.880 118.700 0.080 0.000 2.094 401 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 401 N C 1.228 176.773 175.510 0.058 0.000 1.023 401 N CA 1.631 54.727 53.050 0.076 0.000 0.857 401 N CB -0.396 38.135 38.487 0.073 0.000 1.013 401 N HN 0.660 nan 8.380 nan 0.000 0.426 402 D N 1.471 121.904 120.400 0.056 0.000 2.133 402 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 402 D C 1.092 177.414 176.300 0.037 0.000 1.001 402 D CA 1.148 55.176 54.000 0.046 0.000 0.844 402 D CB -0.324 40.505 40.800 0.049 0.000 0.944 402 D HN 0.300 nan 8.370 nan 0.000 0.447 403 D N 0.460 120.887 120.400 0.045 0.000 2.218 403 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 403 D C 0.898 177.177 176.300 -0.035 0.000 0.976 403 D CA 0.257 54.273 54.000 0.028 0.000 0.853 403 D CB -0.045 40.802 40.800 0.078 0.000 0.939 403 D HN 0.282 nan 8.370 nan 0.000 0.481 404 L N 1.394 122.573 121.223 -0.073 0.000 2.416 404 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 404 L C 1.468 178.217 176.870 -0.202 0.000 1.161 404 L CA -0.071 54.622 54.840 -0.245 0.000 0.845 404 L CB 0.747 42.658 42.059 -0.246 0.000 1.119 404 L HN -0.236 nan 8.230 nan 0.000 0.464 405 E N 1.306 121.318 120.200 -0.312 0.000 2.474 405 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 405 E C -0.314 176.254 176.600 -0.053 0.000 1.039 405 E CA -0.002 56.320 56.400 -0.130 0.000 0.881 405 E CB 0.153 29.816 29.700 -0.062 0.000 0.970 405 E HN 0.356 nan 8.360 nan 0.000 0.486 406 Y N 1.192 121.513 120.300 0.036 0.000 2.652 406 Y HA -0.052 4.498 4.550 -0.000 0.000 0.344 406 Y C 1.951 177.838 175.900 -0.022 0.000 1.254 406 Y CA -0.242 57.886 58.100 0.046 0.000 1.480 406 Y CB 0.117 38.651 38.460 0.122 0.000 1.345 406 Y HN -0.091 nan 8.280 nan 0.000 0.617 407 R N 0.647 121.202 120.500 0.092 0.000 2.103 407 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 407 R C -0.313 175.796 176.300 -0.318 0.000 1.142 407 R CA 1.783 57.778 56.100 -0.177 0.000 0.960 407 R CB -0.351 29.769 30.300 -0.300 0.000 0.858 407 R HN 0.662 nan 8.270 nan 0.000 0.439 408 H N 0.390 119.532 119.070 0.121 0.000 2.511 408 H HA 0.238 4.794 4.556 -0.000 0.000 0.328 408 H C -0.499 174.934 175.328 0.176 0.000 1.044 408 H CA -0.870 55.236 56.048 0.097 0.000 1.212 408 H CB 1.686 31.472 29.762 0.039 0.000 1.428 408 H HN -0.081 nan 8.280 nan 0.000 0.483 409 K N 2.761 123.294 120.400 0.222 0.000 2.449 409 K HA 0.152 4.472 4.320 -0.000 0.000 0.237 409 K C -0.142 176.577 176.600 0.198 0.000 1.265 409 K CA -0.174 56.231 56.287 0.198 0.000 1.193 409 K CB -0.551 32.016 32.500 0.110 0.000 1.515 409 K HN 0.381 nan 8.250 nan 0.000 0.259 410 V N -2.992 117.076 119.914 0.256 0.000 3.007 410 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 410 V C -0.609 175.624 176.094 0.233 0.000 1.120 410 V CA -0.833 61.576 62.300 0.182 0.000 0.980 410 V CB 2.407 34.294 31.823 0.106 0.000 1.033 410 V HN 0.178 nan 8.190 nan 0.000 0.429 411 S N 2.467 118.263 115.700 0.160 0.000 2.579 411 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 411 S C -2.570 172.040 174.600 0.017 0.000 1.123 411 S CA -0.047 58.242 58.200 0.147 0.000 0.894 411 S CB 2.277 65.695 63.200 0.362 0.000 1.095 411 S HN 0.835 nan 8.310 nan 0.000 0.450 412 P HA -0.035 nan 4.420 nan 0.000 0.228 412 P C 0.519 177.686 177.300 -0.222 0.000 1.151 412 P CA 0.889 63.843 63.100 -0.243 0.000 0.770 412 P CB -0.200 31.250 31.700 -0.417 0.000 0.786 413 Y N -0.710 119.634 120.300 0.074 0.000 2.511 413 Y HA 0.081 4.631 4.550 -0.000 0.000 0.279 413 Y C 1.526 177.459 175.900 0.055 0.000 1.157 413 Y CA -0.630 57.512 58.100 0.070 0.000 1.300 413 Y CB -0.777 37.738 38.460 0.092 0.000 1.052 413 Y HN -0.295 nan 8.280 nan 0.000 0.529 414 V N 0.697 120.715 119.914 0.174 0.000 2.673 414 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 414 V C 1.315 177.461 176.094 0.088 0.000 1.046 414 V CA 1.436 63.810 62.300 0.124 0.000 1.126 414 V CB 0.309 32.195 31.823 0.106 0.000 0.934 414 V HN 0.697 nan 8.190 nan 0.000 0.487 415 G N 4.020 112.858 108.800 0.064 0.000 2.195 415 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 415 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 415 G C 0.474 175.393 174.900 0.032 0.000 0.984 415 G CA 0.326 45.453 45.100 0.045 0.000 0.633 415 G HN 0.726 nan 8.290 nan 0.000 0.525 416 R N 1.024 121.546 120.500 0.037 0.000 2.441 416 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 416 R C -0.469 175.785 176.300 -0.077 0.000 1.070 416 R CA 0.178 56.292 56.100 0.023 0.000 1.047 416 R CB 0.335 30.690 30.300 0.092 0.000 1.016 416 R HN 0.092 nan 8.270 nan 0.000 0.477 417 T N 5.860 120.378 114.554 -0.060 0.000 2.728 417 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 417 T C 0.086 174.714 174.700 -0.119 0.000 0.940 417 T CA -0.220 61.817 62.100 -0.106 0.000 1.013 417 T CB 0.236 69.083 68.868 -0.035 0.000 0.912 417 T HN 0.417 nan 8.240 nan 0.000 0.484 418 I N 2.385 122.805 120.570 -0.249 0.000 2.354 418 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 418 I C 1.368 177.490 176.117 0.009 0.000 0.989 418 I CA -0.671 60.543 61.300 -0.143 0.000 1.188 418 I CB 1.670 39.508 38.000 -0.270 0.000 1.342 418 I HN 0.759 nan 8.210 nan 0.000 0.457 419 G N 4.781 113.625 108.800 0.072 0.000 3.124 419 G HA2 0.490 4.450 3.960 -0.000 0.000 0.212 419 G HA3 0.490 4.450 3.960 -0.000 0.000 0.212 419 G C 0.288 175.284 174.900 0.159 0.000 1.181 419 G CA 0.254 45.419 45.100 0.107 0.000 0.803 419 G HN 0.681 nan 8.290 nan 0.000 0.529 420 A N -0.114 122.828 122.820 0.202 0.000 2.594 420 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 420 A C -0.725 176.960 177.584 0.168 0.000 1.071 420 A CA -0.898 51.242 52.037 0.172 0.000 0.685 420 A CB 1.665 20.799 19.000 0.223 0.000 1.285 420 A HN 0.217 nan 8.150 nan 0.000 0.405 421 R N 0.389 120.919 120.500 0.050 0.000 2.744 421 R HA 0.594 4.934 4.340 -0.000 0.000 0.279 421 R C -1.266 175.007 176.300 -0.044 0.000 0.977 421 R CA -0.664 55.433 56.100 -0.006 0.000 0.906 421 R CB 2.196 32.455 30.300 -0.068 0.000 1.197 421 R HN 0.653 nan 8.270 nan 0.000 0.463 422 I N 1.952 122.503 120.570 -0.031 0.000 2.352 422 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 422 I C 1.488 177.644 176.117 0.065 0.000 1.036 422 I CA 0.112 61.423 61.300 0.018 0.000 1.336 422 I CB 1.591 39.605 38.000 0.023 0.000 1.407 422 I HN 0.837 nan 8.210 nan 0.000 0.497 423 T N 1.843 116.428 114.554 0.052 0.000 3.015 423 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 423 T C 0.535 175.177 174.700 -0.096 0.000 1.057 423 T CA 0.175 62.271 62.100 -0.007 0.000 1.066 423 T CB 0.332 69.210 68.868 0.016 0.000 0.959 423 T HN 0.354 nan 8.240 nan 0.000 0.488 424 K N 0.527 120.885 120.400 -0.069 0.000 2.542 424 K HA 0.638 4.958 4.320 -0.000 0.000 0.259 424 K C -1.625 174.868 176.600 -0.178 0.000 0.932 424 K CA -0.307 55.815 56.287 -0.274 0.000 0.820 424 K CB 2.572 34.636 32.500 -0.726 0.000 1.345 424 K HN 0.028 nan 8.250 nan 0.000 0.432 425 T N 2.593 117.081 114.554 -0.110 0.000 2.879 425 T HA 0.621 4.971 4.350 -0.000 0.000 0.290 425 T C -0.751 173.900 174.700 -0.082 0.000 0.993 425 T CA -0.534 61.548 62.100 -0.030 0.000 0.975 425 T CB 0.565 69.477 68.868 0.074 0.000 0.981 425 T HN 0.331 nan 8.240 nan 0.000 0.439 426 I N 3.489 124.023 120.570 -0.060 0.000 2.436 426 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 426 I C -1.162 174.899 176.117 -0.093 0.000 1.010 426 I CA -0.958 60.311 61.300 -0.052 0.000 1.098 426 I CB 1.956 39.991 38.000 0.058 0.000 1.266 426 I HN 0.336 nan 8.210 nan 0.000 0.434 427 L N 6.832 128.006 121.223 -0.082 0.000 2.319 427 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 427 L C 0.348 177.156 176.870 -0.104 0.000 1.005 427 L CA -0.307 54.470 54.840 -0.105 0.000 0.828 427 L CB 0.829 42.848 42.059 -0.067 0.000 1.227 427 L HN 0.556 nan 8.230 nan 0.000 0.415 428 R N 4.427 124.841 120.500 -0.143 0.000 3.333 428 R HA -0.164 4.176 4.340 -0.000 0.000 0.256 428 R C 1.039 177.302 176.300 -0.062 0.000 1.010 428 R CA 1.121 57.157 56.100 -0.105 0.000 0.680 428 R CB -1.538 28.716 30.300 -0.075 0.000 1.102 428 R HN 1.391 nan 8.270 nan 0.000 0.440 429 G N -1.605 107.162 108.800 -0.055 0.000 2.225 429 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 429 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 429 G C -0.211 174.704 174.900 0.024 0.000 0.988 429 G CA 0.346 45.460 45.100 0.023 0.000 0.625 429 G HN 0.500 nan 8.290 nan 0.000 0.527 430 D N 0.275 120.670 120.400 -0.008 0.000 2.248 430 D HA 0.494 5.134 4.640 -0.000 0.000 0.246 430 D C 0.273 176.554 176.300 -0.031 0.000 1.027 430 D CA -0.419 53.573 54.000 -0.013 0.000 0.853 430 D CB 2.283 43.074 40.800 -0.015 0.000 1.243 430 D HN 0.063 nan 8.370 nan 0.000 0.462 431 V N 3.194 123.079 119.914 -0.049 0.000 2.439 431 V HA 0.039 4.159 4.120 -0.000 0.000 0.271 431 V C 1.566 177.628 176.094 -0.053 0.000 1.040 431 V CA 0.128 62.374 62.300 -0.090 0.000 1.002 431 V CB 0.330 32.073 31.823 -0.134 0.000 1.000 431 V HN 0.481 nan 8.190 nan 0.000 0.477 432 I N 2.413 122.972 120.570 -0.019 0.000 4.035 432 I HA 0.387 4.557 4.170 -0.000 0.000 0.321 432 I C 0.234 176.417 176.117 0.109 0.000 1.289 432 I CA 0.222 61.559 61.300 0.062 0.000 1.236 432 I CB 0.367 38.420 38.000 0.087 0.000 1.076 432 I HN 0.499 nan 8.210 nan 0.000 0.418 433 Y N 1.768 121.978 120.300 -0.149 0.000 2.470 433 Y HA 0.607 5.157 4.550 -0.000 0.000 0.341 433 Y C -2.091 173.632 175.900 -0.295 0.000 1.021 433 Y CA -1.434 56.466 58.100 -0.333 0.000 1.025 433 Y CB 1.579 39.842 38.460 -0.329 0.000 1.266 433 Y HN 0.059 nan 8.280 nan 0.000 0.448 434 D N 6.164 125.759 120.400 -1.340 0.000 2.788 434 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 434 D C 0.467 176.050 176.300 -1.195 0.000 1.236 434 D CA -0.357 53.062 54.000 -0.967 0.000 0.898 434 D CB 1.955 42.449 40.800 -0.510 0.000 1.401 434 D HN 0.880 nan 8.370 nan 0.000 0.549 435 I N 2.884 122.951 120.570 -0.838 0.000 2.399 435 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 435 I C 1.474 177.395 176.117 -0.327 0.000 1.146 435 I CA 1.271 62.294 61.300 -0.463 0.000 1.412 435 I CB 0.423 38.308 38.000 -0.191 0.000 1.076 435 I HN 0.372 nan 8.210 nan 0.000 0.432 436 E N 0.151 120.165 120.200 -0.311 0.000 2.060 436 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 436 E C 2.039 178.517 176.600 -0.203 0.000 0.974 436 E CA 1.076 57.352 56.400 -0.206 0.000 0.808 436 E CB -0.096 29.509 29.700 -0.158 0.000 0.768 436 E HN 0.655 nan 8.360 nan 0.000 0.453 437 Q N -0.511 119.132 119.800 -0.262 0.000 2.391 437 Q HA 0.216 4.556 4.340 -0.000 0.000 0.211 437 Q C 0.986 176.855 176.000 -0.218 0.000 0.908 437 Q CA 0.472 56.154 55.803 -0.202 0.000 0.920 437 Q CB 1.164 29.797 28.738 -0.175 0.000 1.056 437 Q HN 0.253 nan 8.270 nan 0.000 0.523 438 G N 1.285 109.844 108.800 -0.401 0.000 2.662 438 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 438 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 438 G C -0.837 173.726 174.900 -0.561 0.000 1.212 438 G CA -0.450 44.398 45.100 -0.422 0.000 0.968 438 G HN 0.210 nan 8.290 nan 0.000 0.576 439 F N 3.555 123.508 119.950 0.006 0.000 2.291 439 F HA 0.448 4.975 4.527 -0.000 0.000 0.368 439 F C -0.413 175.373 175.800 -0.023 0.000 1.085 439 F CA -1.113 56.897 58.000 0.017 0.000 1.165 439 F CB 1.510 40.536 39.000 0.044 0.000 1.429 439 F HN 0.272 nan 8.300 nan 0.000 0.503 440 P HA -0.106 nan 4.420 nan 0.000 0.220 440 P C 0.267 177.584 177.300 0.027 0.000 1.148 440 P CA 1.155 64.257 63.100 0.004 0.000 0.803 440 P CB 0.332 31.999 31.700 -0.056 0.000 0.782 441 V N -4.443 115.502 119.914 0.050 0.000 3.126 441 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 441 V C -0.105 176.012 176.094 0.039 0.000 1.138 441 V CA -1.518 60.801 62.300 0.032 0.000 1.034 441 V CB 1.094 32.926 31.823 0.014 0.000 1.075 441 V HN 0.115 nan 8.190 nan 0.000 0.442 442 A N 2.240 125.069 122.820 0.014 0.000 2.425 442 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 442 A C -1.926 175.654 177.584 -0.008 0.000 1.077 442 A CA -1.000 51.037 52.037 0.000 0.000 0.781 442 A CB -0.764 18.230 19.000 -0.010 0.000 1.020 442 A HN 0.902 nan 8.150 nan 0.000 0.494 443 P HA 0.061 nan 4.420 nan 0.000 0.258 443 P C -0.379 176.889 177.300 -0.054 0.000 1.187 443 P CA 0.363 63.437 63.100 -0.043 0.000 0.767 443 P CB 0.333 31.992 31.700 -0.068 0.000 0.770 444 K N 1.897 122.266 120.400 -0.052 0.000 2.438 444 K HA 0.323 4.643 4.320 -0.000 0.000 0.205 444 K C 0.787 177.333 176.600 -0.090 0.000 1.033 444 K CA -0.572 55.677 56.287 -0.062 0.000 1.089 444 K CB 0.186 32.661 32.500 -0.042 0.000 0.857 444 K HN 0.313 nan 8.250 nan 0.000 0.522 445 G N 0.851 109.581 108.800 -0.117 0.000 2.544 445 G HA2 0.220 4.180 3.960 -0.000 0.000 0.242 445 G HA3 0.220 4.180 3.960 -0.000 0.000 0.242 445 G C -0.961 173.807 174.900 -0.221 0.000 1.247 445 G CA -0.311 44.693 45.100 -0.160 0.000 0.840 445 G HN 0.380 nan 8.290 nan 0.000 0.578 446 Q N -0.563 119.099 119.800 -0.230 0.000 2.423 446 Q HA 0.416 4.756 4.340 -0.000 0.000 0.278 446 Q C -1.278 174.552 176.000 -0.282 0.000 1.097 446 Q CA -0.779 54.877 55.803 -0.244 0.000 0.809 446 Q CB 2.450 31.109 28.738 -0.132 0.000 1.391 446 Q HN 0.463 nan 8.270 nan 0.000 0.428 447 F N 1.104 120.939 119.950 -0.191 0.000 2.418 447 F HA 0.311 4.838 4.527 -0.000 0.000 0.341 447 F C 0.293 175.980 175.800 -0.188 0.000 1.120 447 F CA -0.052 57.821 58.000 -0.212 0.000 1.232 447 F CB 0.531 39.287 39.000 -0.407 0.000 1.175 447 F HN 0.266 nan 8.300 nan 0.000 0.569 448 I N 4.570 125.182 120.570 0.070 0.000 2.389 448 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 448 I C -0.974 175.122 176.117 -0.035 0.000 0.999 448 I CA -0.403 60.890 61.300 -0.011 0.000 1.129 448 I CB 1.209 39.194 38.000 -0.024 0.000 1.288 448 I HN 0.259 nan 8.210 nan 0.000 0.444 449 L N 6.269 127.436 121.223 -0.092 0.000 2.356 449 L HA 0.527 4.867 4.340 -0.000 0.000 0.277 449 L C -0.610 176.084 176.870 -0.294 0.000 0.996 449 L CA -0.904 53.832 54.840 -0.173 0.000 0.822 449 L CB 1.911 43.876 42.059 -0.158 0.000 1.256 449 L HN 0.394 nan 8.230 nan 0.000 0.413 450 K N 2.432 122.623 120.400 -0.348 0.000 2.221 450 K HA 0.581 4.901 4.320 -0.000 0.000 0.258 450 K C -0.790 175.525 176.600 -0.474 0.000 0.944 450 K CA -0.534 55.562 56.287 -0.317 0.000 0.823 450 K CB 1.057 33.483 32.500 -0.123 0.000 1.113 450 K HN 0.368 nan 8.250 nan 0.000 0.431 451 H N 0.000 119.080 119.070 0.017 0.000 2.539 451 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 451 H CA 0.000 56.060 56.048 0.019 0.000 1.023 451 H CB 0.000 29.771 29.762 0.015 0.000 1.292 451 H HN 0.000 nan 8.280 nan 0.000 0.496