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 1pjs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDHLPIFCQL RDRDCLIVGG GDVAERKARL LLEAGARLTV NALTFIPQFT DATA SEQUENCE VWANEGMLTL VEGPFDETLL DSCWLAIAAT DDDTVNQRVS DAAESRRIFC DATA SEQUENCE NVVDAPKAAS FIMPSIIDRS PLMVAVSXGG TSPVLARLLR EKLESLLPQH DATA SEQUENCE LGQVARYAGQ LRARVKKQFA TMGERRRFWE KFFVNDRLAQ SLANADEKAV DATA SEQUENCE NATTERLFSE PLDHRGEVVL VGAGPGDAGL LTLKGLQQIQ QADIVVYDRL DATA SEQUENCE VSDDIMNLVR RDADRVFVGK RAGYHCVPQE EINQILLREA QKGKRVVRLK DATA SEQUENCE GGDPFIFGRG GEELETLCHA GIPFSVVPGI TAASGCSAYS GIPLTHRDYA DATA SEQUENCE QSVRLVTGHX XXGGELDWEN LAAEKQTLVF YMGLNQAATI QEKLIAFGMQ DATA SEQUENCE ADMPVALVEN GTSVKQRVVH GVLTQLGELA QQVESPALII VGRVVALRDK DATA SEQUENCE LNWFSNH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 1.723 122.161 120.400 0.064 0.000 2.367 2 D HA 0.157 4.797 4.640 0.000 0.000 0.207 2 D C -0.249 175.978 176.300 -0.120 0.000 1.034 2 D CA 0.639 54.647 54.000 0.014 0.000 0.861 2 D CB 0.216 41.060 40.800 0.074 0.000 0.943 2 D HN 0.603 nan 8.370 nan 0.000 0.515 3 H N -0.587 118.505 119.070 0.036 0.000 2.894 3 H HA 0.489 5.045 4.556 0.000 0.000 0.367 3 H C -1.475 173.873 175.328 0.034 0.000 1.144 3 H CA -0.806 55.267 56.048 0.041 0.000 1.180 3 H CB 2.343 32.130 29.762 0.041 0.000 1.758 3 H HN -0.122 nan 8.280 nan 0.000 0.541 4 L N 5.286 126.584 121.223 0.125 0.000 2.262 4 L HA 0.482 4.822 4.340 0.000 0.000 0.288 4 L C -2.247 174.667 176.870 0.075 0.000 1.035 4 L CA -1.452 53.436 54.840 0.080 0.000 0.820 4 L CB 0.655 42.745 42.059 0.050 0.000 1.204 4 L HN 0.499 nan 8.230 nan 0.000 0.424 5 P HA 0.348 nan 4.420 nan 0.000 0.280 5 P C -1.068 176.307 177.300 0.125 0.000 1.244 5 P CA -0.195 62.968 63.100 0.106 0.000 0.784 5 P CB 1.073 32.860 31.700 0.146 0.000 0.913 6 I N -1.442 119.209 120.570 0.134 0.000 2.802 6 I HA 0.523 4.693 4.170 0.000 0.000 0.298 6 I C -1.393 174.912 176.117 0.313 0.000 1.176 6 I CA -1.349 60.057 61.300 0.176 0.000 1.025 6 I CB 2.117 40.126 38.000 0.016 0.000 1.243 6 I HN -0.077 nan 8.210 nan 0.000 0.424 7 F N 3.961 123.860 119.950 -0.084 0.000 2.332 7 F HA 0.473 5.000 4.527 0.000 0.000 0.368 7 F C 0.173 175.919 175.800 -0.090 0.000 1.110 7 F CA -1.194 56.754 58.000 -0.086 0.000 1.087 7 F CB 1.076 40.037 39.000 -0.065 0.000 1.235 7 F HN 0.515 nan 8.300 nan 0.000 0.470 8 C N 3.175 122.464 119.300 -0.019 0.000 2.527 8 C HA 0.305 4.765 4.460 0.000 0.000 0.396 8 C C 0.520 175.466 174.990 -0.073 0.000 1.289 8 C CA -0.846 58.137 59.018 -0.059 0.000 2.047 8 C CB 0.470 28.135 27.740 -0.125 0.000 2.568 8 C HN 0.516 nan 8.230 nan 0.000 0.573 9 Q N 1.989 121.737 119.800 -0.086 0.000 2.314 9 Q HA 0.337 4.677 4.340 0.000 0.000 0.257 9 Q C 0.127 176.018 176.000 -0.182 0.000 0.975 9 Q CA 0.261 55.998 55.803 -0.110 0.000 0.933 9 Q CB 0.929 29.603 28.738 -0.105 0.000 1.195 9 Q HN 0.779 nan 8.270 nan 0.000 0.426 10 L N 2.586 123.711 121.223 -0.163 0.000 2.693 10 L HA 0.270 4.610 4.340 0.000 0.000 0.235 10 L C 0.531 177.294 176.870 -0.179 0.000 1.127 10 L CA -0.125 54.599 54.840 -0.192 0.000 0.914 10 L CB 0.306 42.278 42.059 -0.146 0.000 1.193 10 L HN 0.315 nan 8.230 nan 0.000 0.502 11 R N 2.004 122.414 120.500 -0.150 0.000 2.486 11 R HA -0.078 4.262 4.340 0.000 0.000 0.303 11 R C -0.103 176.114 176.300 -0.138 0.000 0.958 11 R CA 0.301 56.328 56.100 -0.121 0.000 1.077 11 R CB -0.099 30.145 30.300 -0.094 0.000 0.921 11 R HN 0.195 nan 8.270 nan 0.000 0.406 12 D N 0.934 121.267 120.400 -0.111 0.000 2.882 12 D HA -0.217 4.423 4.640 0.000 0.000 0.229 12 D C -0.197 176.028 176.300 -0.125 0.000 1.167 12 D CA 1.243 55.186 54.000 -0.095 0.000 0.759 12 D CB -0.453 40.304 40.800 -0.071 0.000 1.088 12 D HN 0.525 nan 8.370 nan 0.000 0.425 13 R N 0.575 120.963 120.500 -0.186 0.000 2.460 13 R HA 0.205 4.545 4.340 0.000 0.000 0.303 13 R C -0.446 175.790 176.300 -0.106 0.000 0.968 13 R CA -0.680 55.248 56.100 -0.286 0.000 0.889 13 R CB 0.969 30.913 30.300 -0.594 0.000 1.123 13 R HN -0.194 nan 8.270 nan 0.000 0.455 14 D N 2.287 122.716 120.400 0.049 0.000 2.417 14 D HA 0.099 4.739 4.640 0.000 0.000 0.250 14 D C -0.580 175.831 176.300 0.184 0.000 1.166 14 D CA 0.404 54.491 54.000 0.144 0.000 0.881 14 D CB 0.627 41.553 40.800 0.210 0.000 1.164 14 D HN 0.366 nan 8.370 nan 0.000 0.467 15 C N 2.333 121.706 119.300 0.123 0.000 2.898 15 C HA 0.652 5.112 4.460 0.000 0.000 0.304 15 C C -0.570 174.497 174.990 0.127 0.000 1.237 15 C CA -0.848 58.251 59.018 0.134 0.000 1.529 15 C CB 1.505 29.299 27.740 0.090 0.000 2.021 15 C HN 0.554 nan 8.230 nan 0.000 0.474 16 L N 2.783 124.094 121.223 0.147 0.000 2.386 16 L HA 0.809 5.149 4.340 0.000 0.000 0.271 16 L C -1.172 175.781 176.870 0.138 0.000 0.993 16 L CA -0.205 54.722 54.840 0.145 0.000 0.819 16 L CB 1.074 43.236 42.059 0.170 0.000 1.294 16 L HN 0.666 nan 8.230 nan 0.000 0.414 17 I N 5.092 125.740 120.570 0.130 0.000 2.465 17 I HA 0.456 4.626 4.170 0.000 0.000 0.291 17 I C -1.007 175.162 176.117 0.088 0.000 1.014 17 I CA -0.954 60.413 61.300 0.111 0.000 1.093 17 I CB 2.183 40.270 38.000 0.144 0.000 1.267 17 I HN 0.260 nan 8.210 nan 0.000 0.431 18 V N 5.126 125.057 119.914 0.030 0.000 2.357 18 V HA 0.900 5.020 4.120 0.000 0.000 0.284 18 V C 0.317 176.384 176.094 -0.045 0.000 1.018 18 V CA -0.301 61.995 62.300 -0.007 0.000 0.841 18 V CB 0.816 32.569 31.823 -0.116 0.000 0.991 18 V HN 1.060 nan 8.190 nan 0.000 0.437 19 G N 3.300 112.054 108.800 -0.077 0.000 2.348 19 G HA2 0.430 4.390 3.960 0.000 0.000 0.606 19 G HA3 0.430 4.390 3.960 0.000 0.000 0.606 19 G C -0.044 174.747 174.900 -0.182 0.000 1.466 19 G CA -0.165 44.867 45.100 -0.114 0.000 0.950 19 G HN 1.102 nan 8.290 nan 0.000 0.657 20 G N -0.650 108.011 108.800 -0.232 0.000 4.385 20 G HA2 0.668 4.629 3.960 0.000 0.000 0.283 20 G HA3 0.668 4.629 3.960 0.000 0.000 0.283 20 G C 0.742 175.707 174.900 0.108 0.000 1.020 20 G CA 1.171 46.106 45.100 -0.276 0.000 0.790 20 G HN 1.417 nan 8.290 nan 0.000 0.420 21 G N 0.528 109.393 108.800 0.109 0.000 2.504 21 G HA2 0.346 4.306 3.960 0.000 0.000 0.257 21 G HA3 0.346 4.306 3.960 0.000 0.000 0.257 21 G C 0.402 175.428 174.900 0.211 0.000 1.451 21 G CA 0.151 45.333 45.100 0.137 0.000 1.059 21 G HN 0.054 nan 8.290 nan 0.000 0.550 22 D N -1.469 119.006 120.400 0.124 0.000 2.149 22 D HA -0.045 4.595 4.640 0.000 0.000 0.201 22 D C 2.605 178.970 176.300 0.108 0.000 0.972 22 D CA 0.503 54.565 54.000 0.104 0.000 0.835 22 D CB 0.126 40.958 40.800 0.053 0.000 0.966 22 D HN 0.075 nan 8.370 nan 0.000 0.476 23 V N 1.060 121.030 119.914 0.092 0.000 2.343 23 V HA -0.228 3.892 4.120 0.000 0.000 0.247 23 V C 2.406 178.575 176.094 0.125 0.000 1.051 23 V CA 1.802 64.150 62.300 0.080 0.000 1.036 23 V CB -0.751 31.099 31.823 0.046 0.000 0.654 23 V HN 0.246 nan 8.190 nan 0.000 0.451 24 A N -0.512 122.416 122.820 0.179 0.000 1.972 24 A HA -0.240 4.080 4.320 0.000 0.000 0.219 24 A C 2.322 180.144 177.584 0.396 0.000 1.169 24 A CA 1.751 53.947 52.037 0.265 0.000 0.635 24 A CB -0.456 18.707 19.000 0.272 0.000 0.810 24 A HN 0.535 nan 8.150 nan 0.000 0.446 25 E N 0.411 120.836 120.200 0.375 0.000 2.153 25 E HA -0.199 4.151 4.350 0.000 0.000 0.194 25 E C 2.131 178.839 176.600 0.179 0.000 0.988 25 E CA 1.116 57.645 56.400 0.215 0.000 0.811 25 E CB -0.141 29.585 29.700 0.043 0.000 0.746 25 E HN 0.662 nan 8.360 nan 0.000 0.466 26 R N 0.129 120.711 120.500 0.136 0.000 2.075 26 R HA -0.070 4.270 4.340 0.000 0.000 0.232 26 R C 2.401 178.753 176.300 0.085 0.000 1.126 26 R CA 1.310 57.467 56.100 0.095 0.000 0.963 26 R CB -0.065 30.273 30.300 0.064 0.000 0.858 26 R HN -0.099 nan 8.270 nan 0.000 0.435 27 K N 0.500 120.963 120.400 0.105 0.000 2.097 27 K HA -0.015 4.305 4.320 0.000 0.000 0.206 27 K C 1.844 178.489 176.600 0.075 0.000 1.049 27 K CA 1.545 57.888 56.287 0.093 0.000 0.933 27 K CB -0.333 32.235 32.500 0.113 0.000 0.717 27 K HN 0.194 nan 8.250 nan 0.000 0.442 28 A N 0.282 123.164 122.820 0.103 0.000 1.897 28 A HA -0.107 4.213 4.320 0.000 0.000 0.215 28 A C 2.170 179.634 177.584 -0.200 0.000 1.181 28 A CA 1.446 53.477 52.037 -0.010 0.000 0.620 28 A CB -0.405 18.649 19.000 0.091 0.000 0.821 28 A HN 0.259 nan 8.150 nan 0.000 0.443 29 R N -0.860 119.594 120.500 -0.078 0.000 2.083 29 R HA -0.152 4.188 4.340 0.000 0.000 0.237 29 R C 1.988 178.244 176.300 -0.074 0.000 1.137 29 R CA 1.770 57.840 56.100 -0.050 0.000 0.951 29 R CB -0.412 29.972 30.300 0.139 0.000 0.851 29 R HN 0.400 nan 8.270 nan 0.000 0.434 30 L N 0.521 121.723 121.223 -0.034 0.000 1.994 30 L HA -0.118 4.222 4.340 0.000 0.000 0.208 30 L C 1.990 178.819 176.870 -0.067 0.000 1.071 30 L CA 1.554 56.371 54.840 -0.039 0.000 0.745 30 L CB -0.645 41.406 42.059 -0.014 0.000 0.892 30 L HN 0.210 nan 8.230 nan 0.000 0.431 31 L N -1.017 120.167 121.223 -0.066 0.000 2.079 31 L HA -0.215 4.125 4.340 0.000 0.000 0.210 31 L C 2.399 179.196 176.870 -0.122 0.000 1.081 31 L CA 1.638 56.432 54.840 -0.076 0.000 0.752 31 L CB -0.803 41.230 42.059 -0.043 0.000 0.896 31 L HN 0.236 nan 8.230 nan 0.000 0.433 32 L N -1.367 119.743 121.223 -0.189 0.000 2.093 32 L HA -0.198 4.142 4.340 0.000 0.000 0.208 32 L C 2.408 179.183 176.870 -0.158 0.000 1.085 32 L CA 1.018 55.717 54.840 -0.236 0.000 0.755 32 L CB -0.431 41.364 42.059 -0.439 0.000 0.904 32 L HN 0.278 nan 8.230 nan 0.000 0.435 33 E N 0.041 120.167 120.200 -0.123 0.000 2.153 33 E HA -0.199 4.151 4.350 0.000 0.000 0.194 33 E C 2.013 178.570 176.600 -0.072 0.000 0.988 33 E CA 1.073 57.427 56.400 -0.077 0.000 0.811 33 E CB -0.068 29.600 29.700 -0.054 0.000 0.746 33 E HN 0.483 nan 8.360 nan 0.000 0.466 34 A N -0.231 122.539 122.820 -0.084 0.000 2.251 34 A HA 0.258 4.578 4.320 0.000 0.000 0.209 34 A C 1.593 179.124 177.584 -0.088 0.000 1.187 34 A CA 0.748 52.735 52.037 -0.083 0.000 0.823 34 A CB -0.182 18.762 19.000 -0.095 0.000 0.846 34 A HN 0.317 nan 8.150 nan 0.000 0.486 35 G N -1.590 107.154 108.800 -0.094 0.000 2.137 35 G HA2 0.087 4.047 3.960 0.000 0.000 0.237 35 G HA3 0.087 4.047 3.960 0.000 0.000 0.237 35 G C 0.446 175.286 174.900 -0.100 0.000 1.002 35 G CA 0.335 45.379 45.100 -0.093 0.000 0.702 35 G HN 1.560 nan 8.290 nan 0.000 0.515 36 A N -0.381 122.377 122.820 -0.104 0.000 2.466 36 A HA 0.620 4.940 4.320 0.000 0.000 0.238 36 A C 0.873 178.410 177.584 -0.078 0.000 1.074 36 A CA 0.707 52.689 52.037 -0.093 0.000 0.774 36 A CB 0.227 19.184 19.000 -0.073 0.000 1.015 36 A HN 0.848 nan 8.150 nan 0.000 0.498 37 R N 1.579 122.045 120.500 -0.057 0.000 2.408 37 R HA 0.392 4.732 4.340 0.000 0.000 0.308 37 R C -1.143 175.153 176.300 -0.006 0.000 1.210 37 R CA -0.401 55.680 56.100 -0.032 0.000 1.115 37 R CB -0.116 30.173 30.300 -0.018 0.000 1.127 37 R HN 0.585 nan 8.270 nan 0.000 0.523 38 L N 3.179 124.392 121.223 -0.017 0.000 2.292 38 L HA 0.414 4.755 4.340 0.000 0.000 0.284 38 L C -0.688 176.204 176.870 0.037 0.000 1.065 38 L CA 0.381 55.227 54.840 0.011 0.000 0.806 38 L CB 2.017 44.064 42.059 -0.021 0.000 1.175 38 L HN 0.478 nan 8.230 nan 0.000 0.431 39 T N 4.333 118.927 114.554 0.067 0.000 2.807 39 T HA 0.628 4.978 4.350 0.000 0.000 0.279 39 T C -0.924 173.840 174.700 0.106 0.000 0.993 39 T CA -0.387 61.759 62.100 0.076 0.000 0.970 39 T CB 1.410 70.326 68.868 0.080 0.000 0.950 39 T HN 0.312 nan 8.240 nan 0.000 0.441 40 V N 4.365 124.343 119.914 0.108 0.000 2.448 40 V HA 0.496 4.616 4.120 0.000 0.000 0.295 40 V C 0.009 176.241 176.094 0.230 0.000 1.025 40 V CA -1.014 61.373 62.300 0.145 0.000 0.859 40 V CB 1.588 33.469 31.823 0.097 0.000 0.988 40 V HN 0.879 nan 8.190 nan 0.000 0.431 41 N N 3.145 121.965 118.700 0.201 0.000 2.443 41 N HA 0.764 5.505 4.740 0.000 0.000 0.269 41 N C -0.742 174.795 175.510 0.046 0.000 0.985 41 N CA -0.062 53.107 53.050 0.198 0.000 0.921 41 N CB 1.633 40.240 38.487 0.201 0.000 1.195 41 N HN 0.919 nan 8.380 nan 0.000 0.492 42 A N 2.736 125.483 122.820 -0.123 0.000 2.599 42 A HA 0.341 4.661 4.320 0.000 0.000 0.290 42 A C -0.241 177.068 177.584 -0.459 0.000 1.101 42 A CA -0.537 51.237 52.037 -0.438 0.000 0.674 42 A CB 0.869 19.377 19.000 -0.819 0.000 1.277 42 A HN 0.519 nan 8.150 nan 0.000 0.419 43 L N 0.194 121.212 121.223 -0.343 0.000 2.156 43 L HA 0.200 4.540 4.340 0.000 0.000 0.208 43 L C 1.151 177.864 176.870 -0.261 0.000 1.095 43 L CA 2.564 57.274 54.840 -0.216 0.000 0.770 43 L CB -0.012 41.967 42.059 -0.132 0.000 0.914 43 L HN 0.864 nan 8.230 nan 0.000 0.439 44 T N -1.747 112.550 114.554 -0.429 0.000 2.923 44 T HA 0.485 4.835 4.350 0.000 0.000 0.311 44 T C -1.528 172.862 174.700 -0.517 0.000 1.183 44 T CA -0.512 61.405 62.100 -0.305 0.000 1.020 44 T CB 0.630 69.425 68.868 -0.121 0.000 1.165 44 T HN -0.212 nan 8.240 nan 0.000 0.482 45 F N 3.612 123.557 119.950 -0.009 0.000 2.532 45 F HA 0.613 5.140 4.527 0.000 0.000 0.321 45 F C 0.637 176.513 175.800 0.126 0.000 1.089 45 F CA -1.271 56.740 58.000 0.018 0.000 0.926 45 F CB 1.355 40.353 39.000 -0.004 0.000 1.168 45 F HN 0.552 nan 8.300 nan 0.000 0.459 46 I N 0.677 121.492 120.570 0.409 0.000 2.720 46 I HA 0.362 4.532 4.170 0.000 0.000 0.287 46 I C -1.955 174.302 176.117 0.233 0.000 1.090 46 I CA -1.813 59.641 61.300 0.257 0.000 1.384 46 I CB 0.503 38.620 38.000 0.195 0.000 1.420 46 I HN 0.362 nan 8.210 nan 0.000 0.575 47 P HA -0.314 nan 4.420 nan 0.000 0.222 47 P C 1.434 178.687 177.300 -0.078 0.000 1.157 47 P CA 1.789 64.898 63.100 0.014 0.000 0.905 47 P CB 0.000 31.683 31.700 -0.028 0.000 0.792 48 Q N -1.562 118.113 119.800 -0.208 0.000 2.297 48 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 48 Q C 1.712 177.349 176.000 -0.604 0.000 0.981 48 Q CA 1.589 57.061 55.803 -0.551 0.000 0.876 48 Q CB -1.062 27.216 28.738 -0.767 0.000 0.921 48 Q HN 0.269 nan 8.270 nan 0.000 0.446 49 F N -1.391 118.494 119.950 -0.109 0.000 2.293 49 F HA -0.068 4.459 4.527 0.000 0.000 0.297 49 F C 2.118 177.921 175.800 0.006 0.000 1.089 49 F CA 1.318 59.371 58.000 0.088 0.000 1.377 49 F CB -0.019 39.085 39.000 0.174 0.000 1.051 49 F HN 0.046 nan 8.300 nan 0.000 0.511 50 T N -0.632 113.996 114.554 0.123 0.000 2.812 50 T HA -0.113 4.237 4.350 0.000 0.000 0.264 50 T C 2.189 176.899 174.700 0.017 0.000 1.042 50 T CA 1.109 63.238 62.100 0.049 0.000 1.140 50 T CB -0.413 68.476 68.868 0.036 0.000 0.870 50 T HN -0.015 nan 8.240 nan 0.000 0.445 51 V N 0.165 120.038 119.914 -0.068 0.000 2.407 51 V HA -0.145 3.975 4.120 0.000 0.000 0.248 51 V C 2.231 178.317 176.094 -0.014 0.000 1.055 51 V CA 1.236 63.468 62.300 -0.112 0.000 1.049 51 V CB -0.539 31.122 31.823 -0.271 0.000 0.662 51 V HN 0.578 nan 8.190 nan 0.000 0.455 52 W N -0.002 121.282 121.300 -0.026 0.000 2.441 52 W HA 0.029 4.689 4.660 0.000 0.000 0.302 52 W C 2.734 179.248 176.519 -0.008 0.000 1.191 52 W CA 1.222 58.553 57.345 -0.024 0.000 1.327 52 W CB -1.229 28.212 29.460 -0.032 0.000 1.128 52 W HN 0.290 nan 8.180 nan 0.000 0.522 53 A N 0.931 123.899 122.820 0.248 0.000 1.917 53 A HA -0.231 4.089 4.320 0.000 0.000 0.219 53 A C 1.695 179.325 177.584 0.077 0.000 1.182 53 A CA 1.825 53.932 52.037 0.117 0.000 0.633 53 A CB -1.009 18.017 19.000 0.043 0.000 0.819 53 A HN 0.280 nan 8.150 nan 0.000 0.448 54 N N 0.508 119.249 118.700 0.069 0.000 2.521 54 N HA -0.047 4.693 4.740 0.000 0.000 0.188 54 N C 0.055 175.595 175.510 0.049 0.000 1.146 54 N CA 1.076 54.152 53.050 0.043 0.000 0.893 54 N CB 0.033 38.535 38.487 0.024 0.000 0.975 54 N HN 0.859 nan 8.380 nan 0.000 0.451 55 E N -1.428 118.818 120.200 0.077 0.000 3.729 55 E HA 0.265 4.615 4.350 0.000 0.000 0.195 55 E C 0.351 176.993 176.600 0.069 0.000 1.005 55 E CA -0.574 55.868 56.400 0.070 0.000 1.356 55 E CB -0.123 29.625 29.700 0.081 0.000 1.138 55 E HN -0.023 nan 8.360 nan 0.000 0.450 56 G N 1.871 110.704 108.800 0.055 0.000 2.361 56 G HA2 -0.333 3.627 3.960 0.000 0.000 0.294 56 G HA3 -0.333 3.627 3.960 0.000 0.000 0.294 56 G C 0.813 175.726 174.900 0.021 0.000 1.004 56 G CA 1.125 46.246 45.100 0.035 0.000 0.870 56 G HN 0.430 nan 8.290 nan 0.000 0.510 57 M N -1.746 117.875 119.600 0.035 0.000 2.501 57 M HA 0.300 4.780 4.480 0.000 0.000 0.261 57 M C 0.818 177.068 176.300 -0.082 0.000 1.129 57 M CA 1.054 56.325 55.300 -0.048 0.000 1.126 57 M CB -0.077 32.457 32.600 -0.109 0.000 1.359 57 M HN 0.474 nan 8.290 nan 0.000 0.471 58 L N -3.911 117.306 121.223 -0.009 0.000 2.801 58 L HA 0.642 4.982 4.340 0.000 0.000 0.264 58 L C -0.790 176.094 176.870 0.023 0.000 1.086 58 L CA -0.763 54.077 54.840 -0.000 0.000 0.920 58 L CB 1.100 43.166 42.059 0.012 0.000 1.529 58 L HN -0.359 nan 8.230 nan 0.000 0.399 59 T N 1.448 116.012 114.554 0.017 0.000 2.829 59 T HA 0.813 5.163 4.350 0.000 0.000 0.280 59 T C -0.585 174.098 174.700 -0.029 0.000 0.999 59 T CA -0.312 61.788 62.100 0.000 0.000 0.983 59 T CB 1.163 70.038 68.868 0.012 0.000 0.968 59 T HN 0.534 nan 8.240 nan 0.000 0.446 60 L N 2.675 123.840 121.223 -0.098 0.000 2.329 60 L HA 0.736 5.076 4.340 0.000 0.000 0.279 60 L C -0.707 176.130 176.870 -0.055 0.000 1.014 60 L CA -1.141 53.565 54.840 -0.223 0.000 0.814 60 L CB 1.880 43.575 42.059 -0.606 0.000 1.257 60 L HN 0.330 nan 8.230 nan 0.000 0.424 61 V N 2.127 122.101 119.914 0.100 0.000 2.340 61 V HA 0.210 4.330 4.120 0.000 0.000 0.277 61 V C -0.076 176.185 176.094 0.278 0.000 1.017 61 V CA -0.567 61.819 62.300 0.144 0.000 0.820 61 V CB 1.315 33.203 31.823 0.110 0.000 1.028 61 V HN 0.722 nan 8.190 nan 0.000 0.436 62 E N 3.029 123.397 120.200 0.280 0.000 2.223 62 E HA 0.590 4.940 4.350 0.000 0.000 0.282 62 E C 0.438 177.107 176.600 0.115 0.000 1.046 62 E CA 0.582 57.157 56.400 0.292 0.000 0.857 62 E CB 1.184 31.065 29.700 0.302 0.000 1.055 62 E HN 0.930 nan 8.360 nan 0.000 0.409 63 G N 4.248 113.077 108.800 0.049 0.000 2.369 63 G HA2 -0.005 3.955 3.960 0.000 0.000 0.293 63 G HA3 -0.005 3.955 3.960 0.000 0.000 0.293 63 G C -2.993 171.915 174.900 0.012 0.000 1.301 63 G CA -0.920 44.194 45.100 0.023 0.000 0.913 63 G HN 0.426 nan 8.290 nan 0.000 0.540 64 P HA 0.344 nan 4.420 nan 0.000 0.277 64 P C -0.233 177.124 177.300 0.096 0.000 1.276 64 P CA -0.543 62.584 63.100 0.046 0.000 0.788 64 P CB 0.594 32.314 31.700 0.034 0.000 1.114 65 F N 1.005 120.943 119.950 -0.020 0.000 2.538 65 F HA 0.018 4.545 4.527 0.000 0.000 0.382 65 F C 0.637 176.436 175.800 -0.001 0.000 1.069 65 F CA -0.133 57.861 58.000 -0.010 0.000 1.138 65 F CB -0.097 38.897 39.000 -0.011 0.000 1.068 65 F HN 0.109 nan 8.300 nan 0.000 0.556 66 D N 6.466 126.550 120.400 -0.527 0.000 2.396 66 D HA 0.016 4.656 4.640 0.000 0.000 0.225 66 D C 0.950 176.702 176.300 -0.913 0.000 1.121 66 D CA -0.018 53.659 54.000 -0.539 0.000 0.853 66 D CB 1.043 41.708 40.800 -0.225 0.000 1.043 66 D HN 0.831 nan 8.370 nan 0.000 0.500 67 E N 1.799 121.423 120.200 -0.960 0.000 2.160 67 E HA -0.221 4.129 4.350 0.000 0.000 0.195 67 E C 1.424 177.859 176.600 -0.275 0.000 0.991 67 E CA 1.475 57.467 56.400 -0.681 0.000 0.810 67 E CB 0.282 29.792 29.700 -0.316 0.000 0.742 67 E HN 0.599 nan 8.360 nan 0.000 0.466 68 T N -1.009 113.418 114.554 -0.211 0.000 3.051 68 T HA -0.110 4.240 4.350 0.000 0.000 0.269 68 T C 1.685 176.347 174.700 -0.064 0.000 1.127 68 T CA 0.331 62.369 62.100 -0.103 0.000 1.107 68 T CB -0.102 68.717 68.868 -0.082 0.000 0.898 68 T HN 0.044 nan 8.240 nan 0.000 0.517 69 L N 0.258 121.431 121.223 -0.084 0.000 2.362 69 L HA 0.305 4.645 4.340 0.000 0.000 0.219 69 L C 2.145 179.051 176.870 0.060 0.000 1.134 69 L CA 1.042 55.883 54.840 0.001 0.000 0.807 69 L CB -0.675 41.399 42.059 0.024 0.000 0.927 69 L HN 0.403 nan 8.230 nan 0.000 0.447 70 L N -1.643 119.617 121.223 0.062 0.000 2.446 70 L HA -0.030 4.310 4.340 0.000 0.000 0.219 70 L C 1.737 178.635 176.870 0.046 0.000 1.116 70 L CA -0.016 54.880 54.840 0.094 0.000 0.844 70 L CB -0.394 41.747 42.059 0.136 0.000 0.970 70 L HN 0.152 nan 8.230 nan 0.000 0.457 71 D N 0.508 120.918 120.400 0.017 0.000 2.203 71 D HA -0.191 4.449 4.640 0.000 0.000 0.199 71 D C 1.706 177.999 176.300 -0.012 0.000 0.997 71 D CA 1.931 55.928 54.000 -0.005 0.000 0.863 71 D CB 0.053 40.847 40.800 -0.010 0.000 0.928 71 D HN 0.416 nan 8.370 nan 0.000 0.458 72 S N -1.453 114.257 115.700 0.017 0.000 2.855 72 S HA 0.237 4.707 4.470 0.000 0.000 0.249 72 S C 0.213 174.863 174.600 0.083 0.000 1.033 72 S CA -0.795 57.419 58.200 0.023 0.000 1.038 72 S CB -0.293 62.941 63.200 0.056 0.000 0.960 72 S HN 0.041 nan 8.310 nan 0.000 0.548 73 C N 1.165 120.513 119.300 0.081 0.000 2.398 73 C HA 0.542 5.002 4.460 0.000 0.000 0.364 73 C C 0.842 175.926 174.990 0.157 0.000 1.219 73 C CA -0.350 58.780 59.018 0.187 0.000 2.312 73 C CB -0.058 27.784 27.740 0.169 0.000 2.428 73 C HN 0.825 nan 8.230 nan 0.000 0.564 74 W N 0.903 122.237 121.300 0.057 0.000 2.907 74 W HA 0.515 5.175 4.660 0.000 0.000 0.271 74 W C 0.099 176.674 176.519 0.092 0.000 1.253 74 W CA -0.037 57.346 57.345 0.063 0.000 1.501 74 W CB -0.052 29.433 29.460 0.042 0.000 1.047 74 W HN 0.315 nan 8.180 nan 0.000 0.610 75 L N -0.059 121.356 121.223 0.319 0.000 2.472 75 L HA 0.748 5.088 4.340 0.000 0.000 0.260 75 L C -0.603 176.421 176.870 0.257 0.000 0.963 75 L CA -1.071 53.933 54.840 0.272 0.000 0.829 75 L CB 1.842 44.007 42.059 0.176 0.000 1.348 75 L HN -0.288 nan 8.230 nan 0.000 0.408 76 A N 3.464 126.465 122.820 0.303 0.000 2.475 76 A HA 0.920 5.240 4.320 0.000 0.000 0.301 76 A C -1.281 176.424 177.584 0.200 0.000 1.059 76 A CA -0.408 51.759 52.037 0.216 0.000 0.710 76 A CB 1.682 20.779 19.000 0.162 0.000 1.288 76 A HN 0.599 nan 8.150 nan 0.000 0.408 77 I N 1.383 122.021 120.570 0.114 0.000 2.499 77 I HA 0.508 4.678 4.170 0.000 0.000 0.288 77 I C 0.320 176.424 176.117 -0.022 0.000 1.048 77 I CA -0.598 60.727 61.300 0.043 0.000 1.062 77 I CB 2.183 40.235 38.000 0.087 0.000 1.238 77 I HN 0.743 nan 8.210 nan 0.000 0.426 78 A N 5.030 127.803 122.820 -0.079 0.000 2.316 78 A HA 0.716 5.036 4.320 0.000 0.000 0.311 78 A C 0.471 178.008 177.584 -0.079 0.000 1.339 78 A CA -0.214 51.754 52.037 -0.116 0.000 0.960 78 A CB 0.230 19.142 19.000 -0.146 0.000 1.152 78 A HN 0.854 nan 8.150 nan 0.000 0.547 79 A N 3.062 125.849 122.820 -0.055 0.000 2.855 79 A HA 0.530 4.850 4.320 0.000 0.000 0.301 79 A C 0.695 178.261 177.584 -0.031 0.000 1.076 79 A CA 0.375 52.397 52.037 -0.025 0.000 1.004 79 A CB -0.468 18.547 19.000 0.025 0.000 1.152 79 A HN 1.055 nan 8.150 nan 0.000 0.531 80 T N -3.089 111.430 114.554 -0.058 0.000 2.948 80 T HA 0.487 4.837 4.350 0.000 0.000 0.285 80 T C 0.009 174.681 174.700 -0.047 0.000 1.019 80 T CA 0.070 62.136 62.100 -0.058 0.000 1.013 80 T CB 1.361 70.184 68.868 -0.076 0.000 1.117 80 T HN 0.165 nan 8.240 nan 0.000 0.533 81 D N -0.849 119.527 120.400 -0.041 0.000 2.395 81 D HA 0.167 4.807 4.640 0.000 0.000 0.226 81 D C -0.246 176.033 176.300 -0.034 0.000 1.146 81 D CA -0.340 53.640 54.000 -0.033 0.000 0.830 81 D CB 0.015 40.800 40.800 -0.024 0.000 0.958 81 D HN 0.555 nan 8.370 nan 0.000 0.501 82 D N 0.994 121.370 120.400 -0.041 0.000 2.427 82 D HA 0.043 4.683 4.640 0.000 0.000 0.226 82 D C 0.242 176.517 176.300 -0.042 0.000 1.076 82 D CA -0.338 53.640 54.000 -0.036 0.000 0.849 82 D CB 1.107 41.886 40.800 -0.035 0.000 1.052 82 D HN -0.169 nan 8.370 nan 0.000 0.515 83 D N 2.137 122.516 120.400 -0.035 0.000 2.221 83 D HA -0.127 4.513 4.640 0.000 0.000 0.204 83 D C 1.417 177.695 176.300 -0.038 0.000 0.982 83 D CA 1.177 55.155 54.000 -0.037 0.000 0.857 83 D CB 0.320 41.102 40.800 -0.029 0.000 0.934 83 D HN 0.428 nan 8.370 nan 0.000 0.475 84 T N 0.296 114.832 114.554 -0.030 0.000 2.896 84 T HA -0.031 4.319 4.350 0.000 0.000 0.263 84 T C 2.252 176.933 174.700 -0.031 0.000 1.050 84 T CA 0.280 62.365 62.100 -0.024 0.000 1.140 84 T CB 0.063 68.924 68.868 -0.012 0.000 0.877 84 T HN -0.012 nan 8.240 nan 0.000 0.457 85 V N 2.449 122.339 119.914 -0.041 0.000 2.453 85 V HA -0.101 4.019 4.120 0.000 0.000 0.247 85 V C 2.359 178.372 176.094 -0.136 0.000 1.048 85 V CA 1.213 63.477 62.300 -0.060 0.000 1.049 85 V CB -0.499 31.293 31.823 -0.052 0.000 0.672 85 V HN 0.427 nan 8.190 nan 0.000 0.457 86 N N -0.133 118.493 118.700 -0.123 0.000 2.166 86 N HA -0.162 4.578 4.740 0.000 0.000 0.186 86 N C 1.913 177.344 175.510 -0.132 0.000 1.019 86 N CA 0.979 53.940 53.050 -0.149 0.000 0.856 86 N CB -0.315 38.109 38.487 -0.105 0.000 0.993 86 N HN 0.373 nan 8.380 nan 0.000 0.426 87 Q N 0.943 120.691 119.800 -0.085 0.000 2.124 87 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 87 Q C 2.041 178.010 176.000 -0.051 0.000 0.977 87 Q CA 1.079 56.848 55.803 -0.057 0.000 0.850 87 Q CB -0.153 28.565 28.738 -0.034 0.000 0.901 87 Q HN 0.409 nan 8.270 nan 0.000 0.429 88 R N -0.335 120.133 120.500 -0.053 0.000 2.115 88 R HA -0.049 4.291 4.340 0.000 0.000 0.226 88 R C 2.114 178.393 176.300 -0.036 0.000 1.100 88 R CA 0.858 56.960 56.100 0.002 0.000 0.980 88 R CB 0.135 30.482 30.300 0.079 0.000 0.875 88 R HN 0.057 nan 8.270 nan 0.000 0.445 89 V N 0.285 120.033 119.914 -0.277 0.000 2.358 89 V HA -0.215 3.905 4.120 0.000 0.000 0.246 89 V C 2.364 178.373 176.094 -0.141 0.000 1.047 89 V CA 2.007 64.032 62.300 -0.459 0.000 1.035 89 V CB -0.441 30.964 31.823 -0.697 0.000 0.658 89 V HN 0.454 nan 8.190 nan 0.000 0.452 90 S N 0.180 115.814 115.700 -0.110 0.000 2.353 90 S HA -0.260 4.210 4.470 0.000 0.000 0.222 90 S C 1.762 176.356 174.600 -0.010 0.000 1.035 90 S CA 2.117 60.288 58.200 -0.048 0.000 1.025 90 S CB -0.493 62.676 63.200 -0.050 0.000 0.902 90 S HN 0.641 nan 8.310 nan 0.000 0.440 91 D N 1.433 121.831 120.400 -0.003 0.000 2.117 91 D HA 0.015 4.655 4.640 0.000 0.000 0.197 91 D C 2.198 178.521 176.300 0.037 0.000 0.987 91 D CA 1.380 55.389 54.000 0.015 0.000 0.829 91 D CB -0.696 40.115 40.800 0.018 0.000 0.961 91 D HN 0.523 nan 8.370 nan 0.000 0.460 92 A N 0.579 123.445 122.820 0.078 0.000 2.015 92 A HA 0.083 4.403 4.320 0.000 0.000 0.219 92 A C 2.226 179.862 177.584 0.087 0.000 1.163 92 A CA 1.774 53.880 52.037 0.116 0.000 0.646 92 A CB -0.421 18.735 19.000 0.261 0.000 0.806 92 A HN 0.229 nan 8.150 nan 0.000 0.448 93 A N -0.781 122.081 122.820 0.070 0.000 1.898 93 A HA -0.066 4.254 4.320 0.000 0.000 0.214 93 A C 2.035 179.625 177.584 0.009 0.000 1.183 93 A CA 1.392 53.462 52.037 0.054 0.000 0.622 93 A CB -0.369 18.668 19.000 0.063 0.000 0.824 93 A HN 0.484 nan 8.150 nan 0.000 0.444 94 E N 0.519 120.718 120.200 -0.001 0.000 2.152 94 E HA -0.139 4.211 4.350 0.000 0.000 0.192 94 E C 2.298 178.875 176.600 -0.038 0.000 0.983 94 E CA 1.296 57.677 56.400 -0.032 0.000 0.818 94 E CB -0.063 29.625 29.700 -0.020 0.000 0.758 94 E HN 0.705 nan 8.360 nan 0.000 0.467 95 S N 1.076 116.765 115.700 -0.017 0.000 2.382 95 S HA -0.161 4.309 4.470 0.000 0.000 0.228 95 S C 1.824 176.404 174.600 -0.034 0.000 1.027 95 S CA 0.987 59.175 58.200 -0.020 0.000 0.991 95 S CB -0.389 62.808 63.200 -0.004 0.000 0.823 95 S HN 0.302 nan 8.310 nan 0.000 0.469 96 R N 0.446 120.925 120.500 -0.035 0.000 2.466 96 R HA 0.420 4.760 4.340 0.000 0.000 0.279 96 R C -0.018 176.229 176.300 -0.089 0.000 0.976 96 R CA -0.395 55.673 56.100 -0.054 0.000 1.081 96 R CB -0.407 29.869 30.300 -0.040 0.000 1.215 96 R HN 0.238 nan 8.270 nan 0.000 0.546 97 R N 0.774 121.210 120.500 -0.108 0.000 3.336 97 R HA -0.117 4.223 4.340 0.000 0.000 0.260 97 R C -0.880 175.295 176.300 -0.208 0.000 1.032 97 R CA 0.592 56.585 56.100 -0.178 0.000 0.693 97 R CB -1.547 28.651 30.300 -0.169 0.000 1.134 97 R HN 0.421 nan 8.270 nan 0.000 0.433 98 I N 0.884 121.372 120.570 -0.135 0.000 2.362 98 I HA 0.232 4.402 4.170 0.000 0.000 0.289 98 I C 0.661 176.782 176.117 0.007 0.000 0.994 98 I CA -0.773 60.497 61.300 -0.051 0.000 1.158 98 I CB 0.944 38.964 38.000 0.033 0.000 1.315 98 I HN -0.053 nan 8.210 nan 0.000 0.451 99 F N 5.485 125.519 119.950 0.140 0.000 2.578 99 F HA 0.047 4.574 4.527 0.000 0.000 0.381 99 F C 0.671 176.711 175.800 0.399 0.000 1.069 99 F CA 0.420 58.572 58.000 0.254 0.000 1.231 99 F CB 0.532 39.648 39.000 0.194 0.000 1.086 99 F HN 0.423 nan 8.300 nan 0.000 0.564 100 C N 6.806 126.443 119.300 0.562 0.000 2.626 100 C HA 0.428 4.888 4.460 0.000 0.000 0.310 100 C C -0.718 174.188 174.990 -0.139 0.000 1.191 100 C CA -0.848 58.339 59.018 0.281 0.000 1.517 100 C CB 1.085 28.895 27.740 0.117 0.000 2.102 100 C HN 0.889 nan 8.230 nan 0.000 0.479 101 N N 3.972 122.392 118.700 -0.467 0.000 2.417 101 N HA 0.493 5.233 4.740 0.000 0.000 0.274 101 N C -1.434 173.885 175.510 -0.319 0.000 0.987 101 N CA -0.214 52.382 53.050 -0.756 0.000 0.912 101 N CB 1.785 39.500 38.487 -1.286 0.000 1.177 101 N HN 0.554 nan 8.380 nan 0.000 0.490 102 V N 4.079 123.853 119.914 -0.232 0.000 2.334 102 V HA 0.206 4.326 4.120 0.000 0.000 0.267 102 V C 0.225 176.239 176.094 -0.133 0.000 1.040 102 V CA -0.583 61.630 62.300 -0.145 0.000 0.866 102 V CB 1.188 32.949 31.823 -0.104 0.000 1.019 102 V HN 0.430 nan 8.190 nan 0.000 0.468 103 V N 6.394 126.242 119.914 -0.111 0.000 2.240 103 V HA 0.393 4.513 4.120 0.000 0.000 0.265 103 V C 0.160 176.220 176.094 -0.057 0.000 1.073 103 V CA 0.234 62.483 62.300 -0.085 0.000 0.857 103 V CB 0.556 32.333 31.823 -0.077 0.000 1.114 103 V HN 1.185 nan 8.190 nan 0.000 0.469 104 D N 3.056 123.422 120.400 -0.056 0.000 1.825 104 D HA 0.143 4.783 4.640 0.000 0.000 0.468 104 D C 0.624 176.898 176.300 -0.044 0.000 1.150 104 D CA 0.398 54.373 54.000 -0.042 0.000 1.197 104 D CB 0.340 41.118 40.800 -0.036 0.000 2.044 104 D HN 0.487 nan 8.370 nan 0.000 0.452 105 A N 1.447 124.237 122.820 -0.050 0.000 2.322 105 A HA 0.566 4.886 4.320 0.000 0.000 0.327 105 A C -1.607 175.946 177.584 -0.053 0.000 1.394 105 A CA -1.189 50.822 52.037 -0.044 0.000 0.921 105 A CB 0.903 19.883 19.000 -0.034 0.000 1.153 105 A HN 0.125 nan 8.150 nan 0.000 0.523 106 P HA -0.219 nan 4.420 nan 0.000 0.218 106 P C 0.676 177.965 177.300 -0.018 0.000 1.148 106 P CA 1.419 64.482 63.100 -0.061 0.000 0.822 106 P CB 0.188 31.851 31.700 -0.063 0.000 0.784 107 K N -1.445 118.964 120.400 0.014 0.000 2.399 107 K HA 0.494 4.814 4.320 0.000 0.000 0.204 107 K C 1.727 178.352 176.600 0.042 0.000 1.023 107 K CA 0.195 56.521 56.287 0.065 0.000 1.127 107 K CB 0.089 32.635 32.500 0.077 0.000 0.856 107 K HN -0.111 nan 8.250 nan 0.000 0.514 108 A N 1.358 124.184 122.820 0.010 0.000 1.935 108 A HA 0.347 4.667 4.320 0.000 0.000 0.214 108 A C 1.232 178.819 177.584 0.004 0.000 1.178 108 A CA 0.770 52.807 52.037 0.001 0.000 0.640 108 A CB -0.015 18.974 19.000 -0.017 0.000 0.825 108 A HN 0.445 nan 8.150 nan 0.000 0.447 109 A N -2.092 120.725 122.820 -0.004 0.000 2.344 109 A HA 0.607 4.927 4.320 0.000 0.000 0.307 109 A C 1.310 178.935 177.584 0.068 0.000 1.151 109 A CA 0.335 52.376 52.037 0.006 0.000 0.842 109 A CB 0.368 19.340 19.000 -0.047 0.000 1.350 109 A HN 0.147 nan 8.150 nan 0.000 0.459 110 S N -1.006 114.774 115.700 0.134 0.000 2.393 110 S HA -0.162 4.308 4.470 0.000 0.000 0.234 110 S C 0.407 175.297 174.600 0.483 0.000 1.064 110 S CA 2.612 61.017 58.200 0.342 0.000 1.088 110 S CB -0.699 62.781 63.200 0.467 0.000 0.939 110 S HN 1.024 nan 8.310 nan 0.000 0.448 111 F N -1.484 118.604 119.950 0.230 0.000 2.626 111 F HA 0.750 5.277 4.527 0.000 0.000 0.311 111 F C -1.106 174.728 175.800 0.057 0.000 1.088 111 F CA -1.574 56.503 58.000 0.128 0.000 0.949 111 F CB 1.006 39.999 39.000 -0.012 0.000 1.322 111 F HN -0.175 nan 8.300 nan 0.000 0.461 112 I N 3.097 123.738 120.570 0.120 0.000 2.412 112 I HA 0.356 4.526 4.170 0.000 0.000 0.296 112 I C -0.693 175.506 176.117 0.137 0.000 0.987 112 I CA -0.947 60.324 61.300 -0.049 0.000 1.180 112 I CB 2.017 39.898 38.000 -0.198 0.000 1.340 112 I HN 0.685 nan 8.210 nan 0.000 0.455 113 M N 9.772 129.405 119.600 0.055 0.000 2.077 113 M HA 0.390 4.870 4.480 0.000 0.000 0.348 113 M C -2.325 173.984 176.300 0.015 0.000 1.252 113 M CA -1.745 53.629 55.300 0.122 0.000 1.096 113 M CB 0.422 33.087 32.600 0.109 0.000 1.568 113 M HN 0.231 nan 8.290 nan 0.000 0.456 114 P HA 0.280 nan 4.420 nan 0.000 0.276 114 P C -1.022 176.254 177.300 -0.040 0.000 1.261 114 P CA -0.501 62.576 63.100 -0.039 0.000 0.800 114 P CB 0.777 32.446 31.700 -0.052 0.000 1.066 115 S N 0.384 116.063 115.700 -0.035 0.000 2.528 115 S HA 0.310 4.780 4.470 0.000 0.000 0.277 115 S C 0.503 175.081 174.600 -0.038 0.000 1.297 115 S CA -0.305 57.877 58.200 -0.030 0.000 1.052 115 S CB -0.382 62.805 63.200 -0.022 0.000 0.917 115 S HN 0.236 nan 8.310 nan 0.000 0.492 116 I N 4.030 124.574 120.570 -0.043 0.000 2.460 116 I HA 0.437 4.607 4.170 0.000 0.000 0.298 116 I C -0.333 175.765 176.117 -0.032 0.000 0.989 116 I CA -0.642 60.627 61.300 -0.051 0.000 1.173 116 I CB 1.356 39.309 38.000 -0.079 0.000 1.338 116 I HN 0.405 nan 8.210 nan 0.000 0.456 117 I N 3.686 124.243 120.570 -0.021 0.000 2.354 117 I HA 0.269 4.439 4.170 0.000 0.000 0.286 117 I C -0.850 175.263 176.117 -0.007 0.000 1.007 117 I CA -0.405 60.888 61.300 -0.012 0.000 1.167 117 I CB 1.305 39.303 38.000 -0.003 0.000 1.320 117 I HN 0.486 nan 8.210 nan 0.000 0.458 118 D N 7.076 127.468 120.400 -0.012 0.000 2.359 118 D HA 0.275 4.915 4.640 0.000 0.000 0.230 118 D C 0.193 176.495 176.300 0.002 0.000 1.118 118 D CA -0.281 53.716 54.000 -0.005 0.000 0.844 118 D CB 0.937 41.729 40.800 -0.014 0.000 1.059 118 D HN 0.306 nan 8.370 nan 0.000 0.493 119 R N 2.552 123.062 120.500 0.016 0.000 2.698 119 R HA 0.150 4.490 4.340 0.000 0.000 0.422 119 R C -0.046 176.278 176.300 0.041 0.000 1.073 119 R CA -0.530 55.584 56.100 0.023 0.000 1.054 119 R CB -0.044 30.267 30.300 0.018 0.000 1.373 119 R HN 0.303 nan 8.270 nan 0.000 0.593 120 S N 3.169 118.892 115.700 0.038 0.000 2.817 120 S HA -0.049 4.421 4.470 0.000 0.000 0.333 120 S C -0.836 173.799 174.600 0.058 0.000 1.227 120 S CA -0.438 57.788 58.200 0.044 0.000 1.027 120 S CB 0.602 63.821 63.200 0.031 0.000 0.732 120 S HN 0.267 nan 8.310 nan 0.000 0.499 121 P HA 0.036 nan 4.420 nan 0.000 0.242 121 P C 0.152 177.484 177.300 0.053 0.000 1.197 121 P CA 0.055 63.187 63.100 0.054 0.000 0.765 121 P CB 0.053 31.783 31.700 0.050 0.000 0.936 122 L N 1.076 122.327 121.223 0.047 0.000 2.290 122 L HA 0.412 4.752 4.340 0.000 0.000 0.284 122 L C -0.511 176.395 176.870 0.059 0.000 1.078 122 L CA -0.012 54.846 54.840 0.030 0.000 0.815 122 L CB 0.297 42.357 42.059 0.002 0.000 1.162 122 L HN -0.068 nan 8.230 nan 0.000 0.435 123 M N 5.142 124.808 119.600 0.109 0.000 2.433 123 M HA 0.492 4.972 4.480 0.000 0.000 0.290 123 M C -1.126 175.302 176.300 0.213 0.000 1.173 123 M CA -0.689 54.703 55.300 0.154 0.000 0.905 123 M CB 2.603 35.321 32.600 0.196 0.000 1.692 123 M HN 0.214 nan 8.290 nan 0.000 0.462 124 V N 1.415 121.407 119.914 0.129 0.000 2.735 124 V HA 0.955 5.075 4.120 0.000 0.000 0.310 124 V C -0.702 175.442 176.094 0.083 0.000 1.061 124 V CA -0.704 61.672 62.300 0.127 0.000 0.913 124 V CB 1.907 33.762 31.823 0.054 0.000 1.005 124 V HN 0.947 nan 8.190 nan 0.000 0.428 125 A N 3.484 126.367 122.820 0.105 0.000 2.414 125 A HA 0.950 5.270 4.320 0.000 0.000 0.306 125 A C -1.057 176.546 177.584 0.030 0.000 1.054 125 A CA -0.607 51.443 52.037 0.021 0.000 0.724 125 A CB 1.958 20.930 19.000 -0.047 0.000 1.267 125 A HN 1.015 nan 8.150 nan 0.000 0.418 126 V N 0.132 120.047 119.914 0.002 0.000 2.656 126 V HA 0.896 5.016 4.120 0.000 0.000 0.307 126 V C 0.141 176.226 176.094 -0.015 0.000 1.051 126 V CA -0.519 61.782 62.300 0.001 0.000 0.893 126 V CB 1.189 33.011 31.823 -0.002 0.000 0.999 126 V HN 1.020 nan 8.190 nan 0.000 0.426 130 G N 0.017 108.777 108.800 -0.066 0.000 2.176 130 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 130 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 130 G C 1.448 176.339 174.900 -0.016 0.000 0.986 130 G CA 1.591 46.667 45.100 -0.039 0.000 0.643 130 G HN 1.580 nan 8.290 nan 0.000 0.522 131 T N -2.562 111.987 114.554 -0.009 0.000 2.735 131 T HA 0.390 4.740 4.350 0.000 0.000 0.256 131 T C 1.298 175.995 174.700 -0.006 0.000 1.042 131 T CA 1.805 63.904 62.100 -0.002 0.000 1.147 131 T CB 0.166 69.036 68.868 0.004 0.000 0.865 131 T HN 1.284 nan 8.240 nan 0.000 0.421 132 S N 2.412 118.106 115.700 -0.009 0.000 2.745 132 S HA 0.441 4.911 4.470 0.000 0.000 0.283 132 S C -2.084 172.508 174.600 -0.013 0.000 1.170 132 S CA -1.529 56.665 58.200 -0.009 0.000 1.119 132 S CB 1.821 65.019 63.200 -0.005 0.000 1.035 132 S HN 0.188 nan 8.310 nan 0.000 0.483 133 P HA -0.053 nan 4.420 nan 0.000 0.221 133 P C 1.488 178.780 177.300 -0.013 0.000 1.150 133 P CA 0.669 63.758 63.100 -0.018 0.000 0.800 133 P CB 0.082 31.770 31.700 -0.019 0.000 0.787 134 V N 0.814 120.722 119.914 -0.010 0.000 2.295 134 V HA -0.218 3.902 4.120 0.000 0.000 0.246 134 V C 2.744 178.834 176.094 -0.006 0.000 1.049 134 V CA 1.456 63.751 62.300 -0.007 0.000 1.024 134 V CB -1.153 30.667 31.823 -0.005 0.000 0.648 134 V HN 0.071 nan 8.190 nan 0.000 0.447 135 L N -0.180 121.040 121.223 -0.006 0.000 2.046 135 L HA -0.174 4.166 4.340 0.000 0.000 0.208 135 L C 2.617 179.483 176.870 -0.006 0.000 1.077 135 L CA 1.769 56.606 54.840 -0.004 0.000 0.747 135 L CB -0.573 41.484 42.059 -0.003 0.000 0.896 135 L HN 0.396 nan 8.230 nan 0.000 0.432 136 A N -0.130 122.684 122.820 -0.010 0.000 1.908 136 A HA -0.260 4.060 4.320 0.000 0.000 0.218 136 A C 2.295 179.873 177.584 -0.011 0.000 1.181 136 A CA 1.699 53.729 52.037 -0.012 0.000 0.627 136 A CB -0.524 18.465 19.000 -0.018 0.000 0.818 136 A HN 0.397 nan 8.150 nan 0.000 0.445 137 R N -0.947 119.547 120.500 -0.011 0.000 2.092 137 R HA -0.008 4.332 4.340 0.000 0.000 0.231 137 R C 2.043 178.339 176.300 -0.007 0.000 1.119 137 R CA 1.288 57.382 56.100 -0.010 0.000 0.970 137 R CB -0.442 29.852 30.300 -0.010 0.000 0.864 137 R HN 0.518 nan 8.270 nan 0.000 0.440 138 L N 0.452 121.672 121.223 -0.005 0.000 2.083 138 L HA -0.208 4.132 4.340 0.000 0.000 0.209 138 L C 2.248 179.117 176.870 -0.003 0.000 1.083 138 L CA 1.268 56.106 54.840 -0.003 0.000 0.752 138 L CB -0.284 41.775 42.059 -0.001 0.000 0.899 138 L HN 0.205 nan 8.230 nan 0.000 0.433 139 L N -1.071 120.149 121.223 -0.003 0.000 2.072 139 L HA -0.148 4.192 4.340 0.000 0.000 0.205 139 L C 2.815 179.682 176.870 -0.004 0.000 1.079 139 L CA 0.892 55.730 54.840 -0.003 0.000 0.752 139 L CB -0.469 41.589 42.059 -0.002 0.000 0.906 139 L HN 0.243 nan 8.230 nan 0.000 0.436 140 R N 0.557 121.053 120.500 -0.007 0.000 2.083 140 R HA -0.246 4.094 4.340 0.000 0.000 0.237 140 R C 2.204 178.499 176.300 -0.009 0.000 1.137 140 R CA 2.026 58.121 56.100 -0.009 0.000 0.951 140 R CB -0.215 30.078 30.300 -0.012 0.000 0.851 140 R HN 0.374 nan 8.270 nan 0.000 0.434 141 E N 0.285 120.480 120.200 -0.008 0.000 2.058 141 E HA -0.221 4.129 4.350 0.000 0.000 0.194 141 E C 1.633 178.229 176.600 -0.007 0.000 0.997 141 E CA 1.318 57.713 56.400 -0.008 0.000 0.801 141 E CB 0.126 29.822 29.700 -0.006 0.000 0.746 141 E HN 0.153 nan 8.360 nan 0.000 0.450 142 K N 0.355 120.752 120.400 -0.005 0.000 2.148 142 K HA -0.084 4.236 4.320 0.000 0.000 0.204 142 K C 2.263 178.859 176.600 -0.006 0.000 1.050 142 K CA 0.708 56.992 56.287 -0.004 0.000 0.942 142 K CB -0.272 32.227 32.500 -0.002 0.000 0.724 142 K HN 0.316 nan 8.250 nan 0.000 0.446 143 L N 0.863 122.082 121.223 -0.007 0.000 2.179 143 L HA -0.082 4.258 4.340 0.000 0.000 0.208 143 L C 2.252 179.115 176.870 -0.011 0.000 1.096 143 L CA 0.782 55.618 54.840 -0.007 0.000 0.779 143 L CB -0.284 41.773 42.059 -0.004 0.000 0.922 143 L HN 0.113 nan 8.230 nan 0.000 0.443 144 E N 0.300 120.492 120.200 -0.013 0.000 2.072 144 E HA -0.179 4.171 4.350 0.000 0.000 0.191 144 E C 2.362 178.949 176.600 -0.022 0.000 0.985 144 E CA 1.665 58.053 56.400 -0.019 0.000 0.801 144 E CB -0.111 29.577 29.700 -0.020 0.000 0.750 144 E HN 0.488 nan 8.360 nan 0.000 0.452 145 S N 0.314 116.004 115.700 -0.018 0.000 2.453 145 S HA -0.016 4.454 4.470 0.000 0.000 0.231 145 S C 2.035 176.625 174.600 -0.018 0.000 1.005 145 S CA 0.455 58.645 58.200 -0.018 0.000 0.949 145 S CB -0.233 62.960 63.200 -0.012 0.000 0.774 145 S HN 0.159 nan 8.310 nan 0.000 0.510 146 L N 0.107 121.320 121.223 -0.015 0.000 2.416 146 L HA 0.382 4.722 4.340 0.000 0.000 0.216 146 L C 0.330 177.191 176.870 -0.015 0.000 1.098 146 L CA 0.230 55.062 54.840 -0.013 0.000 0.840 146 L CB -0.117 41.936 42.059 -0.010 0.000 0.981 146 L HN 0.254 nan 8.230 nan 0.000 0.462 147 L N 2.805 124.017 121.223 -0.018 0.000 2.259 147 L HA 0.314 4.654 4.340 0.000 0.000 0.288 147 L C -2.039 174.814 176.870 -0.029 0.000 1.051 147 L CA -1.959 52.870 54.840 -0.018 0.000 0.824 147 L CB 0.787 42.837 42.059 -0.017 0.000 1.206 147 L HN -0.184 nan 8.230 nan 0.000 0.429 148 P HA -0.089 nan 4.420 nan 0.000 0.266 148 P C 0.208 177.459 177.300 -0.083 0.000 1.193 148 P CA -0.090 62.982 63.100 -0.047 0.000 0.770 148 P CB 0.977 32.664 31.700 -0.022 0.000 0.836 149 Q N 2.132 121.827 119.800 -0.175 0.000 2.133 149 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 149 Q C 1.051 176.846 176.000 -0.342 0.000 0.991 149 Q CA 2.036 57.642 55.803 -0.327 0.000 0.867 149 Q CB -0.508 27.898 28.738 -0.555 0.000 0.911 149 Q HN 0.517 nan 8.270 nan 0.000 0.417 150 H N -0.443 118.626 119.070 -0.003 0.000 2.488 150 H HA 0.111 4.667 4.556 0.000 0.000 0.294 150 H C 1.212 176.548 175.328 0.014 0.000 1.088 150 H CA -0.168 55.880 56.048 -0.000 0.000 1.086 150 H CB 0.070 29.823 29.762 -0.015 0.000 1.569 150 H HN 0.239 nan 8.280 nan 0.000 0.548 151 L N 0.451 121.727 121.223 0.087 0.000 2.127 151 L HA -0.072 4.268 4.340 0.000 0.000 0.211 151 L C 2.119 179.066 176.870 0.128 0.000 1.089 151 L CA 1.548 56.444 54.840 0.095 0.000 0.757 151 L CB -0.669 41.422 42.059 0.053 0.000 0.899 151 L HN 0.364 nan 8.230 nan 0.000 0.434 152 G N -0.956 107.910 108.800 0.110 0.000 2.432 152 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 152 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 152 G C 1.370 176.356 174.900 0.144 0.000 1.135 152 G CA 0.116 45.286 45.100 0.117 0.000 0.767 152 G HN 0.395 nan 8.290 nan 0.000 0.550 153 Q N 0.277 120.157 119.800 0.134 0.000 2.096 153 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 153 Q C 3.022 179.126 176.000 0.174 0.000 0.982 153 Q CA 1.848 57.718 55.803 0.110 0.000 0.850 153 Q CB -0.805 27.957 28.738 0.040 0.000 0.901 153 Q HN 0.606 nan 8.270 nan 0.000 0.422 154 V N -2.317 117.707 119.914 0.183 0.000 2.719 154 V HA 0.108 4.228 4.120 0.000 0.000 0.252 154 V C 2.220 178.635 176.094 0.535 0.000 1.065 154 V CA 1.239 63.693 62.300 0.258 0.000 1.086 154 V CB -1.066 30.695 31.823 -0.103 0.000 0.700 154 V HN 0.153 nan 8.190 nan 0.000 0.467 155 A N 0.998 124.101 122.820 0.471 0.000 1.902 155 A HA -0.166 4.154 4.320 0.000 0.000 0.217 155 A C 2.387 180.164 177.584 0.320 0.000 1.181 155 A CA 2.097 54.407 52.037 0.456 0.000 0.623 155 A CB -0.586 18.553 19.000 0.231 0.000 0.818 155 A HN 0.506 nan 8.150 nan 0.000 0.443 156 R N -1.992 118.668 120.500 0.267 0.000 2.092 156 R HA -0.093 4.247 4.340 0.000 0.000 0.231 156 R C 1.926 178.401 176.300 0.292 0.000 1.119 156 R CA 1.496 57.728 56.100 0.220 0.000 0.970 156 R CB -0.662 29.743 30.300 0.175 0.000 0.864 156 R HN 0.603 nan 8.270 nan 0.000 0.440 157 Y N 0.293 120.729 120.300 0.227 0.000 2.314 157 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 157 Y C 1.870 177.947 175.900 0.294 0.000 1.129 157 Y CA 0.650 58.909 58.100 0.264 0.000 1.201 157 Y CB -0.606 38.040 38.460 0.310 0.000 0.999 157 Y HN 0.135 nan 8.280 nan 0.000 0.541 158 A N 0.261 123.253 122.820 0.287 0.000 1.971 158 A HA -0.271 4.049 4.320 0.000 0.000 0.222 158 A C 2.570 180.128 177.584 -0.043 0.000 1.182 158 A CA 2.046 54.063 52.037 -0.033 0.000 0.649 158 A CB -1.713 17.202 19.000 -0.142 0.000 0.818 158 A HN 0.573 nan 8.150 nan 0.000 0.458 159 G N -0.884 107.917 108.800 0.002 0.000 2.440 159 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 159 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 159 G C 1.373 176.265 174.900 -0.014 0.000 1.154 159 G CA 0.920 46.022 45.100 0.002 0.000 0.767 159 G HN 0.719 nan 8.290 nan 0.000 0.552 160 Q N -0.326 119.436 119.800 -0.063 0.000 2.387 160 Q HA 0.323 4.663 4.340 0.000 0.000 0.211 160 Q C 1.308 177.223 176.000 -0.142 0.000 0.952 160 Q CA 0.077 55.826 55.803 -0.090 0.000 0.957 160 Q CB 0.099 28.801 28.738 -0.060 0.000 1.002 160 Q HN 0.474 nan 8.270 nan 0.000 0.502 161 L N -1.805 119.362 121.223 -0.093 0.000 3.227 161 L HA 0.180 4.520 4.340 0.000 0.000 0.287 161 L C 1.998 178.902 176.870 0.058 0.000 1.161 161 L CA -0.120 54.710 54.840 -0.016 0.000 1.048 161 L CB 0.094 42.149 42.059 -0.007 0.000 1.541 161 L HN 0.077 nan 8.230 nan 0.000 0.590 162 R N 1.604 122.190 120.500 0.143 0.000 2.113 162 R HA -0.226 4.114 4.340 0.000 0.000 0.244 162 R C 2.240 178.581 176.300 0.068 0.000 1.142 162 R CA 2.146 58.374 56.100 0.212 0.000 0.953 162 R CB -0.113 30.275 30.300 0.147 0.000 0.860 162 R HN 0.354 nan 8.270 nan 0.000 0.438 163 A N 0.816 123.635 122.820 -0.002 0.000 1.858 163 A HA -0.179 4.142 4.320 0.000 0.000 0.216 163 A C 2.218 179.730 177.584 -0.120 0.000 1.190 163 A CA 1.452 53.459 52.037 -0.051 0.000 0.617 163 A CB -0.691 18.272 19.000 -0.062 0.000 0.827 163 A HN 0.340 nan 8.150 nan 0.000 0.443 164 R N -0.288 120.099 120.500 -0.188 0.000 2.127 164 R HA -0.113 4.227 4.340 0.000 0.000 0.238 164 R C 1.938 178.036 176.300 -0.337 0.000 1.134 164 R CA 1.661 57.547 56.100 -0.357 0.000 0.975 164 R CB -0.417 29.510 30.300 -0.622 0.000 0.865 164 R HN 0.400 nan 8.270 nan 0.000 0.447 165 V N 0.927 120.717 119.914 -0.206 0.000 2.379 165 V HA -0.200 3.920 4.120 0.000 0.000 0.245 165 V C 2.094 178.117 176.094 -0.118 0.000 1.044 165 V CA 1.686 63.845 62.300 -0.234 0.000 1.036 165 V CB -0.289 31.264 31.823 -0.449 0.000 0.664 165 V HN 0.328 nan 8.190 nan 0.000 0.453 166 K N -0.028 120.331 120.400 -0.068 0.000 2.211 166 K HA -0.159 4.161 4.320 0.000 0.000 0.203 166 K C 2.187 178.739 176.600 -0.080 0.000 1.050 166 K CA 1.030 57.301 56.287 -0.026 0.000 0.945 166 K CB -0.076 32.424 32.500 0.000 0.000 0.732 166 K HN 0.344 nan 8.250 nan 0.000 0.451 167 K N 1.239 121.547 120.400 -0.153 0.000 2.044 167 K HA -0.096 4.224 4.320 0.000 0.000 0.204 167 K C 1.893 178.345 176.600 -0.247 0.000 1.049 167 K CA 1.077 57.257 56.287 -0.179 0.000 0.945 167 K CB 0.283 32.661 32.500 -0.204 0.000 0.724 167 K HN 0.130 nan 8.250 nan 0.000 0.440 168 Q N -0.920 118.631 119.800 -0.415 0.000 2.354 168 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 168 Q C -0.276 175.346 176.000 -0.631 0.000 0.933 168 Q CA 0.410 55.854 55.803 -0.598 0.000 0.901 168 Q CB 0.443 28.630 28.738 -0.919 0.000 1.007 168 Q HN 0.149 nan 8.270 nan 0.000 0.495 169 F N -0.113 119.770 119.950 -0.111 0.000 2.382 169 F HA 0.472 4.999 4.527 0.000 0.000 0.361 169 F C 0.466 176.226 175.800 -0.066 0.000 1.109 169 F CA -0.932 57.014 58.000 -0.091 0.000 1.031 169 F CB 1.318 40.236 39.000 -0.137 0.000 1.234 169 F HN -0.091 nan 8.300 nan 0.000 0.445 170 A N 1.875 124.762 122.820 0.112 0.000 2.308 170 A HA 0.137 4.457 4.320 0.000 0.000 0.217 170 A C 0.780 178.402 177.584 0.063 0.000 1.216 170 A CA 0.195 52.268 52.037 0.059 0.000 0.864 170 A CB -0.031 18.983 19.000 0.023 0.000 0.902 170 A HN 0.533 nan 8.150 nan 0.000 0.499 171 T N -1.239 113.364 114.554 0.081 0.000 2.807 171 T HA 0.419 4.769 4.350 0.000 0.000 0.279 171 T C 0.982 175.717 174.700 0.058 0.000 0.993 171 T CA -0.487 61.648 62.100 0.058 0.000 0.970 171 T CB 0.740 69.637 68.868 0.048 0.000 0.950 171 T HN 0.089 nan 8.240 nan 0.000 0.441 172 M N 4.428 124.061 119.600 0.056 0.000 2.108 172 M HA 0.019 4.499 4.480 0.000 0.000 0.257 172 M C 2.276 178.610 176.300 0.058 0.000 1.071 172 M CA 2.444 57.783 55.300 0.066 0.000 1.093 172 M CB -0.995 31.640 32.600 0.059 0.000 1.345 172 M HN 0.821 nan 8.290 nan 0.000 0.403 173 G N -1.477 107.347 108.800 0.039 0.000 2.450 173 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 173 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 173 G C 1.522 176.420 174.900 -0.004 0.000 1.130 173 G CA 0.976 46.092 45.100 0.026 0.000 0.760 173 G HN 0.560 nan 8.290 nan 0.000 0.557 174 E N -0.080 120.107 120.200 -0.023 0.000 2.072 174 E HA -0.018 4.332 4.350 0.000 0.000 0.190 174 E C 2.777 179.238 176.600 -0.231 0.000 0.982 174 E CA 0.257 56.583 56.400 -0.124 0.000 0.803 174 E CB -0.021 29.642 29.700 -0.062 0.000 0.755 174 E HN 0.324 nan 8.360 nan 0.000 0.453 175 R N 0.360 120.804 120.500 -0.093 0.000 2.148 175 R HA -0.047 4.293 4.340 0.000 0.000 0.227 175 R C 2.385 178.689 176.300 0.006 0.000 1.103 175 R CA 0.664 56.707 56.100 -0.096 0.000 0.983 175 R CB -0.105 30.233 30.300 0.063 0.000 0.874 175 R HN 0.031 nan 8.270 nan 0.000 0.451 176 R N 0.977 121.540 120.500 0.105 0.000 2.062 176 R HA -0.064 4.276 4.340 0.000 0.000 0.229 176 R C 2.108 178.488 176.300 0.134 0.000 1.128 176 R CA 1.285 57.515 56.100 0.215 0.000 0.960 176 R CB 0.018 30.408 30.300 0.151 0.000 0.855 176 R HN 0.049 nan 8.270 nan 0.000 0.432 177 R N -0.585 119.921 120.500 0.010 0.000 2.127 177 R HA -0.177 4.163 4.340 0.000 0.000 0.238 177 R C 2.021 178.260 176.300 -0.101 0.000 1.134 177 R CA 1.740 57.818 56.100 -0.038 0.000 0.975 177 R CB -0.386 29.862 30.300 -0.086 0.000 0.865 177 R HN 0.225 nan 8.270 nan 0.000 0.447 178 F N -0.354 119.376 119.950 -0.366 0.000 2.051 178 F HA -0.226 4.301 4.527 0.000 0.000 0.296 178 F C 1.552 177.179 175.800 -0.289 0.000 1.122 178 F CA 1.578 59.270 58.000 -0.513 0.000 1.201 178 F CB -0.405 38.077 39.000 -0.863 0.000 0.978 178 F HN 0.021 nan 8.300 nan 0.000 0.472 179 W N 0.935 122.293 121.300 0.096 0.000 2.350 179 W HA -0.165 4.495 4.660 0.000 0.000 0.289 179 W C 2.347 178.981 176.519 0.192 0.000 1.215 179 W CA 1.134 58.552 57.345 0.121 0.000 1.236 179 W CB -0.499 29.151 29.460 0.317 0.000 1.130 179 W HN 0.104 nan 8.180 nan 0.000 0.541 180 E N 0.370 120.758 120.200 0.314 0.000 2.110 180 E HA -0.226 4.124 4.350 0.000 0.000 0.193 180 E C 2.046 178.706 176.600 0.099 0.000 0.988 180 E CA 1.091 57.621 56.400 0.217 0.000 0.804 180 E CB -0.262 29.509 29.700 0.117 0.000 0.745 180 E HN 0.238 nan 8.360 nan 0.000 0.458 181 K N 0.401 120.766 120.400 -0.058 0.000 2.076 181 K HA -0.099 4.221 4.320 0.000 0.000 0.204 181 K C 1.999 178.489 176.600 -0.182 0.000 1.051 181 K CA 0.574 56.770 56.287 -0.151 0.000 0.949 181 K CB -0.074 32.262 32.500 -0.274 0.000 0.726 181 K HN 0.068 nan 8.250 nan 0.000 0.443 182 F N 0.645 120.310 119.950 -0.477 0.000 2.134 182 F HA -0.123 4.404 4.527 0.000 0.000 0.299 182 F C 1.459 177.100 175.800 -0.265 0.000 1.097 182 F CA 1.435 59.145 58.000 -0.482 0.000 1.264 182 F CB -0.202 38.412 39.000 -0.642 0.000 1.001 182 F HN -0.052 nan 8.300 nan 0.000 0.479 183 F N -0.257 119.786 119.950 0.154 0.000 2.748 183 F HA -0.015 4.513 4.527 0.000 0.000 0.299 183 F C 1.707 177.481 175.800 -0.043 0.000 1.154 183 F CA 0.555 58.590 58.000 0.058 0.000 1.446 183 F CB -0.023 39.088 39.000 0.185 0.000 1.112 183 F HN -0.022 nan 8.300 nan 0.000 0.584 184 V N -3.725 116.229 119.914 0.067 0.000 3.319 184 V HA 0.213 4.333 4.120 0.000 0.000 0.317 184 V C 0.408 176.471 176.094 -0.052 0.000 1.411 184 V CA -0.376 61.937 62.300 0.021 0.000 1.112 184 V CB -0.487 31.352 31.823 0.026 0.000 1.031 184 V HN 0.158 nan 8.190 nan 0.000 0.448 185 N N 2.616 121.234 118.700 -0.137 0.000 2.508 185 N HA 0.088 4.828 4.740 0.000 0.000 0.253 185 N C 0.441 175.871 175.510 -0.134 0.000 1.145 185 N CA 0.248 53.203 53.050 -0.159 0.000 0.973 185 N CB 0.751 39.091 38.487 -0.246 0.000 1.305 185 N HN 0.419 nan 8.380 nan 0.000 0.506 186 D N 2.610 122.966 120.400 -0.074 0.000 2.183 186 D HA -0.080 4.560 4.640 0.000 0.000 0.203 186 D C 1.408 177.679 176.300 -0.048 0.000 0.969 186 D CA 0.805 54.779 54.000 -0.043 0.000 0.842 186 D CB 0.471 41.260 40.800 -0.018 0.000 0.957 186 D HN 0.553 nan 8.370 nan 0.000 0.484 187 R N 0.301 120.763 120.500 -0.064 0.000 2.081 187 R HA -0.097 4.243 4.340 0.000 0.000 0.235 187 R C 2.338 178.583 176.300 -0.092 0.000 1.131 187 R CA 0.563 56.620 56.100 -0.071 0.000 0.960 187 R CB -0.378 29.878 30.300 -0.074 0.000 0.856 187 R HN 0.114 nan 8.270 nan 0.000 0.436 188 L N 0.875 122.030 121.223 -0.113 0.000 2.046 188 L HA -0.059 4.281 4.340 0.000 0.000 0.208 188 L C 2.249 179.027 176.870 -0.153 0.000 1.077 188 L CA 1.943 56.701 54.840 -0.136 0.000 0.747 188 L CB -0.672 41.289 42.059 -0.163 0.000 0.896 188 L HN 0.126 nan 8.230 nan 0.000 0.432 189 A N -1.175 121.567 122.820 -0.130 0.000 1.940 189 A HA -0.230 4.090 4.320 0.000 0.000 0.219 189 A C 2.264 179.786 177.584 -0.102 0.000 1.176 189 A CA 1.705 53.694 52.037 -0.081 0.000 0.631 189 A CB -0.609 18.389 19.000 -0.004 0.000 0.814 189 A HN 0.594 nan 8.150 nan 0.000 0.446 190 Q N -0.104 119.643 119.800 -0.088 0.000 2.046 190 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 190 Q C 2.509 178.402 176.000 -0.178 0.000 0.975 190 Q CA 1.741 57.463 55.803 -0.135 0.000 0.836 190 Q CB -0.526 28.180 28.738 -0.053 0.000 0.896 190 Q HN 0.629 nan 8.270 nan 0.000 0.428 191 S N 1.012 116.627 115.700 -0.143 0.000 2.370 191 S HA -0.121 4.349 4.470 0.000 0.000 0.226 191 S C 2.069 176.570 174.600 -0.167 0.000 1.033 191 S CA 0.952 59.068 58.200 -0.140 0.000 1.011 191 S CB -0.263 62.861 63.200 -0.126 0.000 0.852 191 S HN 0.299 nan 8.310 nan 0.000 0.457 192 L N 0.792 121.896 121.223 -0.198 0.000 2.083 192 L HA -0.102 4.238 4.340 0.000 0.000 0.209 192 L C 2.642 179.402 176.870 -0.185 0.000 1.083 192 L CA 1.163 55.879 54.840 -0.207 0.000 0.752 192 L CB -0.538 41.382 42.059 -0.233 0.000 0.899 192 L HN 0.327 nan 8.230 nan 0.000 0.433 193 A N -0.346 122.322 122.820 -0.253 0.000 2.066 193 A HA -0.113 4.207 4.320 0.000 0.000 0.218 193 A C 1.801 179.248 177.584 -0.227 0.000 1.157 193 A CA 1.218 53.063 52.037 -0.319 0.000 0.670 193 A CB -0.319 18.212 19.000 -0.781 0.000 0.804 193 A HN 0.424 nan 8.150 nan 0.000 0.453 194 N N -0.591 117.997 118.700 -0.187 0.000 2.373 194 N HA 0.221 4.961 4.740 0.000 0.000 0.181 194 N C 0.692 176.146 175.510 -0.094 0.000 1.082 194 N CA 0.917 53.893 53.050 -0.124 0.000 0.885 194 N CB 0.077 38.500 38.487 -0.106 0.000 0.977 194 N HN 0.610 nan 8.380 nan 0.000 0.462 195 A N 0.989 123.748 122.820 -0.102 0.000 2.800 195 A HA -0.180 4.140 4.320 0.000 0.000 0.292 195 A C -0.225 177.318 177.584 -0.068 0.000 1.474 195 A CA 0.555 52.545 52.037 -0.079 0.000 0.744 195 A CB -2.028 16.938 19.000 -0.057 0.000 1.044 195 A HN 0.220 nan 8.150 nan 0.000 0.489 196 D N -0.047 120.305 120.400 -0.080 0.000 2.557 196 D HA 0.333 4.973 4.640 0.000 0.000 0.236 196 D C 1.153 177.415 176.300 -0.063 0.000 1.154 196 D CA -0.083 53.877 54.000 -0.067 0.000 0.985 196 D CB 0.179 40.933 40.800 -0.075 0.000 1.010 196 D HN 0.630 nan 8.370 nan 0.000 0.516 197 E N 1.296 121.467 120.200 -0.048 0.000 2.130 197 E HA -0.229 4.121 4.350 0.000 0.000 0.196 197 E C 1.368 177.955 176.600 -0.022 0.000 0.998 197 E CA 1.339 57.718 56.400 -0.035 0.000 0.806 197 E CB 0.428 30.117 29.700 -0.018 0.000 0.738 197 E HN 0.313 nan 8.360 nan 0.000 0.459 198 K N -0.510 119.876 120.400 -0.022 0.000 2.103 198 K HA -0.055 4.265 4.320 0.000 0.000 0.204 198 K C 2.022 178.611 176.600 -0.018 0.000 1.052 198 K CA 0.985 57.263 56.287 -0.014 0.000 0.945 198 K CB 0.001 32.491 32.500 -0.017 0.000 0.722 198 K HN 0.076 nan 8.250 nan 0.000 0.443 199 A N 0.813 123.610 122.820 -0.037 0.000 1.968 199 A HA -0.064 4.256 4.320 0.000 0.000 0.217 199 A C 2.260 179.820 177.584 -0.040 0.000 1.169 199 A CA 0.963 52.972 52.037 -0.047 0.000 0.638 199 A CB -0.380 18.578 19.000 -0.070 0.000 0.812 199 A HN 0.052 nan 8.150 nan 0.000 0.446 200 V N 0.898 120.781 119.914 -0.051 0.000 2.427 200 V HA -0.226 3.894 4.120 0.000 0.000 0.248 200 V C 2.268 178.379 176.094 0.028 0.000 1.051 200 V CA 1.995 64.256 62.300 -0.065 0.000 1.048 200 V CB -0.802 30.940 31.823 -0.134 0.000 0.666 200 V HN 0.569 nan 8.190 nan 0.000 0.456 201 N N 0.399 119.125 118.700 0.043 0.000 2.173 201 N HA -0.046 4.694 4.740 0.000 0.000 0.184 201 N C 1.996 177.559 175.510 0.088 0.000 1.025 201 N CA 1.495 54.599 53.050 0.091 0.000 0.852 201 N CB -0.237 38.288 38.487 0.063 0.000 0.998 201 N HN 0.444 nan 8.380 nan 0.000 0.427 202 A N 0.447 123.295 122.820 0.046 0.000 1.940 202 A HA -0.120 4.200 4.320 0.000 0.000 0.219 202 A C 2.267 179.880 177.584 0.048 0.000 1.176 202 A CA 1.889 53.949 52.037 0.037 0.000 0.631 202 A CB -0.821 18.181 19.000 0.003 0.000 0.814 202 A HN 0.273 nan 8.150 nan 0.000 0.446 203 T N -1.198 113.381 114.554 0.041 0.000 3.054 203 T HA -0.007 4.343 4.350 0.000 0.000 0.259 203 T C 1.898 176.660 174.700 0.102 0.000 1.092 203 T CA 1.440 63.563 62.100 0.039 0.000 1.121 203 T CB -0.124 68.739 68.868 -0.008 0.000 0.912 203 T HN 0.524 nan 8.240 nan 0.000 0.489 204 T N 1.692 116.353 114.554 0.178 0.000 2.812 204 T HA -0.027 4.323 4.350 0.000 0.000 0.264 204 T C 1.976 176.887 174.700 0.352 0.000 1.042 204 T CA 0.784 63.074 62.100 0.316 0.000 1.140 204 T CB -0.065 69.060 68.868 0.428 0.000 0.870 204 T HN 0.206 nan 8.240 nan 0.000 0.445 205 E N 1.132 121.498 120.200 0.277 0.000 2.106 205 E HA -0.052 4.298 4.350 0.000 0.000 0.192 205 E C 2.261 178.994 176.600 0.221 0.000 0.984 205 E CA 0.755 57.319 56.400 0.274 0.000 0.806 205 E CB -0.220 29.576 29.700 0.160 0.000 0.750 205 E HN 0.367 nan 8.360 nan 0.000 0.458 206 R N 0.542 121.128 120.500 0.143 0.000 2.241 206 R HA -0.033 4.307 4.340 0.000 0.000 0.224 206 R C 2.220 178.577 176.300 0.095 0.000 1.101 206 R CA 0.518 56.680 56.100 0.103 0.000 0.995 206 R CB -0.104 30.234 30.300 0.063 0.000 0.870 206 R HN 0.136 nan 8.270 nan 0.000 0.463 207 L N -0.780 120.496 121.223 0.088 0.000 2.179 207 L HA -0.023 4.317 4.340 0.000 0.000 0.208 207 L C 1.385 178.279 176.870 0.041 0.000 1.096 207 L CA 0.988 55.816 54.840 -0.020 0.000 0.779 207 L CB -0.121 41.860 42.059 -0.130 0.000 0.922 207 L HN 0.222 nan 8.230 nan 0.000 0.443 208 F N -2.015 118.081 119.950 0.243 0.000 2.530 208 F HA 0.021 4.548 4.527 0.000 0.000 0.292 208 F C 2.664 178.527 175.800 0.106 0.000 1.109 208 F CA 0.413 58.528 58.000 0.192 0.000 1.450 208 F CB -0.012 39.014 39.000 0.044 0.000 1.114 208 F HN -0.129 nan 8.300 nan 0.000 0.560 209 S N -0.452 115.400 115.700 0.255 0.000 2.489 209 S HA -0.056 4.414 4.470 0.000 0.000 0.228 209 S C 0.739 175.403 174.600 0.107 0.000 0.995 209 S CA 0.012 58.300 58.200 0.148 0.000 0.934 209 S CB -0.471 62.800 63.200 0.118 0.000 0.771 209 S HN 0.444 nan 8.310 nan 0.000 0.522 210 E N 1.088 121.355 120.200 0.112 0.000 2.232 210 E HA 0.401 4.751 4.350 0.000 0.000 0.265 210 E C -2.904 173.718 176.600 0.036 0.000 1.001 210 E CA -2.393 54.049 56.400 0.069 0.000 0.870 210 E CB 0.523 30.274 29.700 0.085 0.000 1.175 210 E HN -0.005 nan 8.360 nan 0.000 0.407 211 P HA -0.043 nan 4.420 nan 0.000 0.266 211 P C 0.553 177.810 177.300 -0.073 0.000 1.195 211 P CA -0.109 62.878 63.100 -0.188 0.000 0.768 211 P CB 0.495 31.806 31.700 -0.648 0.000 0.838 212 L N 2.803 124.026 121.223 0.000 0.000 2.013 212 L HA -0.208 4.132 4.340 0.000 0.000 0.212 212 L C 1.416 178.277 176.870 -0.015 0.000 1.073 212 L CA 2.000 56.832 54.840 -0.013 0.000 0.753 212 L CB -0.528 41.486 42.059 -0.076 0.000 0.890 212 L HN 0.363 nan 8.230 nan 0.000 0.432 213 D N -1.559 118.855 120.400 0.023 0.000 2.352 213 D HA -0.018 4.622 4.640 0.000 0.000 0.232 213 D C 0.008 176.451 176.300 0.238 0.000 1.055 213 D CA 0.389 54.449 54.000 0.100 0.000 0.891 213 D CB -0.173 40.694 40.800 0.111 0.000 0.897 213 D HN 0.547 nan 8.370 nan 0.000 0.529 214 H N 0.025 119.092 119.070 -0.006 0.000 2.458 214 H HA 0.407 4.964 4.556 0.000 0.000 0.330 214 H C 0.159 175.477 175.328 -0.017 0.000 1.111 214 H CA -0.656 55.391 56.048 -0.001 0.000 1.245 214 H CB 1.152 30.923 29.762 0.015 0.000 1.456 214 H HN -0.235 nan 8.280 nan 0.000 0.488 215 R N 1.426 121.969 120.500 0.071 0.000 2.711 215 R HA 0.201 4.541 4.340 0.000 0.000 0.350 215 R C 0.214 176.520 176.300 0.010 0.000 1.146 215 R CA -0.504 55.607 56.100 0.019 0.000 1.190 215 R CB 0.732 31.026 30.300 -0.008 0.000 1.312 215 R HN 0.622 nan 8.270 nan 0.000 0.635 216 G N 1.442 110.258 108.800 0.026 0.000 2.299 216 G HA2 0.278 4.238 3.960 0.000 0.000 0.256 216 G HA3 0.278 4.238 3.960 0.000 0.000 0.256 216 G C -0.211 174.706 174.900 0.029 0.000 1.259 216 G CA 0.197 45.308 45.100 0.019 0.000 0.943 216 G HN 0.502 nan 8.290 nan 0.000 0.479 217 E N -0.066 120.152 120.200 0.030 0.000 2.403 217 E HA 0.441 4.791 4.350 0.000 0.000 0.280 217 E C -1.965 174.671 176.600 0.060 0.000 1.101 217 E CA -1.029 55.401 56.400 0.051 0.000 0.856 217 E CB 1.187 30.906 29.700 0.032 0.000 1.303 217 E HN 0.314 nan 8.360 nan 0.000 0.441 218 V N 1.241 121.216 119.914 0.101 0.000 2.588 218 V HA 0.549 4.669 4.120 0.000 0.000 0.304 218 V C -0.869 175.289 176.094 0.107 0.000 1.042 218 V CA -0.722 61.632 62.300 0.089 0.000 0.877 218 V CB 1.760 33.632 31.823 0.081 0.000 0.996 218 V HN 0.582 nan 8.190 nan 0.000 0.425 219 V N 5.754 125.705 119.914 0.062 0.000 2.483 219 V HA 0.460 4.580 4.120 0.000 0.000 0.297 219 V C -0.597 175.509 176.094 0.020 0.000 1.027 219 V CA -0.628 61.702 62.300 0.050 0.000 0.855 219 V CB 1.722 33.561 31.823 0.027 0.000 0.995 219 V HN 0.600 nan 8.190 nan 0.000 0.424 220 L N 5.745 126.969 121.223 0.001 0.000 2.265 220 L HA 0.556 4.896 4.340 0.000 0.000 0.288 220 L C -0.188 176.638 176.870 -0.072 0.000 1.058 220 L CA 0.359 55.172 54.840 -0.046 0.000 0.809 220 L CB 1.554 43.554 42.059 -0.099 0.000 1.179 220 L HN 0.480 nan 8.230 nan 0.000 0.429 221 V N 3.174 123.057 119.914 -0.051 0.000 2.487 221 V HA 0.574 4.694 4.120 0.000 0.000 0.298 221 V C 0.504 176.570 176.094 -0.046 0.000 1.028 221 V CA -0.866 61.404 62.300 -0.050 0.000 0.860 221 V CB 1.711 33.520 31.823 -0.023 0.000 0.991 221 V HN 0.813 nan 8.190 nan 0.000 0.427 222 G N 2.714 111.477 108.800 -0.062 0.000 2.351 222 G HA2 0.456 4.416 3.960 0.000 0.000 0.287 222 G HA3 0.456 4.416 3.960 0.000 0.000 0.287 222 G C 0.840 175.730 174.900 -0.016 0.000 1.159 222 G CA 0.355 45.430 45.100 -0.042 0.000 0.929 222 G HN 1.053 nan 8.290 nan 0.000 0.435 223 A N 2.229 125.051 122.820 0.002 0.000 2.067 223 A HA 0.546 4.866 4.320 0.000 0.000 0.217 223 A C 1.661 179.247 177.584 0.003 0.000 1.156 223 A CA 1.441 53.483 52.037 0.008 0.000 0.683 223 A CB -0.612 18.403 19.000 0.026 0.000 0.808 223 A HN 2.395 nan 8.150 nan 0.000 0.455 224 G N -1.524 107.279 108.800 0.005 0.000 2.661 224 G HA2 -0.079 3.881 3.960 0.000 0.000 0.685 224 G HA3 -0.079 3.881 3.960 0.000 0.000 0.685 224 G C -1.658 173.237 174.900 -0.009 0.000 1.298 224 G CA -0.223 44.874 45.100 -0.004 0.000 0.855 224 G HN 0.130 nan 8.290 nan 0.000 0.560 225 P HA 0.099 nan 4.420 nan 0.000 0.230 225 P C 1.358 178.618 177.300 -0.066 0.000 1.158 225 P CA 2.558 65.625 63.100 -0.056 0.000 0.769 225 P CB 0.204 31.840 31.700 -0.107 0.000 0.807 226 G N -0.968 107.793 108.800 -0.065 0.000 4.172 226 G HA2 -0.142 3.818 3.960 0.000 0.000 0.204 226 G HA3 -0.142 3.818 3.960 0.000 0.000 0.204 226 G C -0.357 174.517 174.900 -0.043 0.000 1.256 226 G CA -0.222 44.849 45.100 -0.048 0.000 0.886 226 G HN 0.298 nan 8.290 nan 0.000 0.344 227 D N 2.263 122.615 120.400 -0.080 0.000 2.451 227 D HA 0.450 5.090 4.640 0.000 0.000 0.254 227 D C 1.736 178.035 176.300 -0.001 0.000 1.204 227 D CA 0.722 54.703 54.000 -0.032 0.000 0.896 227 D CB 1.256 42.018 40.800 -0.063 0.000 1.136 227 D HN 0.486 nan 8.370 nan 0.000 0.499 228 A N 3.809 126.640 122.820 0.017 0.000 2.032 228 A HA -0.111 4.209 4.320 0.000 0.000 0.221 228 A C 2.060 179.659 177.584 0.025 0.000 1.165 228 A CA 1.753 53.800 52.037 0.016 0.000 0.645 228 A CB -0.532 18.478 19.000 0.017 0.000 0.807 228 A HN 0.653 nan 8.150 nan 0.000 0.453 229 G N -1.111 107.717 108.800 0.047 0.000 2.509 229 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 229 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 229 G C 0.989 175.920 174.900 0.052 0.000 1.124 229 G CA 0.645 45.780 45.100 0.058 0.000 0.776 229 G HN 0.372 nan 8.290 nan 0.000 0.547 230 L N 0.033 121.279 121.223 0.039 0.000 2.591 230 L HA 0.378 4.719 4.340 0.000 0.000 0.228 230 L C 0.953 177.831 176.870 0.013 0.000 1.133 230 L CA -0.568 54.290 54.840 0.030 0.000 0.880 230 L CB -0.844 41.218 42.059 0.005 0.000 1.033 230 L HN 0.158 nan 8.230 nan 0.000 0.450 231 L N 0.231 121.459 121.223 0.008 0.000 2.467 231 L HA 0.241 4.581 4.340 0.000 0.000 0.270 231 L C 0.965 177.835 176.870 0.000 0.000 1.205 231 L CA 0.219 55.059 54.840 0.001 0.000 0.828 231 L CB 0.659 42.717 42.059 -0.002 0.000 1.101 231 L HN 0.374 nan 8.230 nan 0.000 0.479 232 T N 1.485 116.035 114.554 -0.007 0.000 2.899 232 T HA 0.290 4.640 4.350 0.000 0.000 0.284 232 T C 1.258 175.951 174.700 -0.012 0.000 1.004 232 T CA -0.717 61.378 62.100 -0.010 0.000 1.043 232 T CB 0.789 69.648 68.868 -0.016 0.000 1.013 232 T HN 0.485 nan 8.240 nan 0.000 0.518 233 L N 0.942 122.156 121.223 -0.015 0.000 2.046 233 L HA 0.077 4.417 4.340 0.000 0.000 0.208 233 L C 2.728 179.584 176.870 -0.022 0.000 1.077 233 L CA 1.745 56.573 54.840 -0.019 0.000 0.747 233 L CB -1.066 40.977 42.059 -0.025 0.000 0.896 233 L HN 0.842 nan 8.230 nan 0.000 0.432 234 K N -0.557 119.829 120.400 -0.024 0.000 2.057 234 K HA -0.127 4.193 4.320 0.000 0.000 0.206 234 K C 2.096 178.684 176.600 -0.019 0.000 1.050 234 K CA 1.260 57.533 56.287 -0.023 0.000 0.935 234 K CB -0.445 32.042 32.500 -0.023 0.000 0.715 234 K HN 0.365 nan 8.250 nan 0.000 0.439 235 G N 1.647 110.435 108.800 -0.020 0.000 2.442 235 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 235 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 235 G C 1.441 176.331 174.900 -0.016 0.000 1.141 235 G CA 0.839 45.928 45.100 -0.019 0.000 0.763 235 G HN 0.353 nan 8.290 nan 0.000 0.554 236 L N -0.374 120.840 121.223 -0.015 0.000 2.072 236 L HA 0.003 4.343 4.340 0.000 0.000 0.205 236 L C 3.004 179.865 176.870 -0.014 0.000 1.079 236 L CA 1.388 56.219 54.840 -0.014 0.000 0.752 236 L CB -0.267 41.785 42.059 -0.012 0.000 0.906 236 L HN 0.248 nan 8.230 nan 0.000 0.436 237 Q N -0.618 119.174 119.800 -0.014 0.000 2.096 237 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 237 Q C 2.247 178.241 176.000 -0.011 0.000 0.982 237 Q CA 1.747 57.542 55.803 -0.013 0.000 0.850 237 Q CB -0.146 28.583 28.738 -0.015 0.000 0.901 237 Q HN 0.512 nan 8.270 nan 0.000 0.422 238 Q N 0.331 120.124 119.800 -0.011 0.000 2.079 238 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 238 Q C 2.094 178.089 176.000 -0.009 0.000 0.974 238 Q CA 1.201 56.999 55.803 -0.009 0.000 0.840 238 Q CB -0.190 28.543 28.738 -0.009 0.000 0.898 238 Q HN 0.472 nan 8.270 nan 0.000 0.430 239 I N 0.733 121.295 120.570 -0.012 0.000 2.394 239 I HA -0.255 3.915 4.170 0.000 0.000 0.251 239 I C 2.094 178.201 176.117 -0.016 0.000 1.136 239 I CA 1.017 62.308 61.300 -0.016 0.000 1.425 239 I CB -0.116 37.871 38.000 -0.021 0.000 1.079 239 I HN 0.227 nan 8.210 nan 0.000 0.425 240 Q N -0.010 119.782 119.800 -0.013 0.000 2.472 240 Q HA -0.082 4.258 4.340 0.000 0.000 0.208 240 Q C 1.244 177.240 176.000 -0.007 0.000 0.958 240 Q CA 0.591 56.387 55.803 -0.011 0.000 0.932 240 Q CB 0.294 29.026 28.738 -0.010 0.000 1.007 240 Q HN 0.485 nan 8.270 nan 0.000 0.508 241 Q N -0.960 118.836 119.800 -0.006 0.000 2.194 241 Q HA 0.263 4.603 4.340 0.000 0.000 0.214 241 Q C -0.146 175.852 176.000 -0.003 0.000 0.838 241 Q CA -0.076 55.726 55.803 -0.003 0.000 0.972 241 Q CB 1.017 29.754 28.738 -0.002 0.000 1.131 241 Q HN 0.148 nan 8.270 nan 0.000 0.498 242 A N 0.936 123.754 122.820 -0.005 0.000 2.407 242 A HA 0.167 4.487 4.320 0.000 0.000 0.248 242 A C 0.509 178.092 177.584 -0.002 0.000 1.082 242 A CA -0.112 51.924 52.037 -0.002 0.000 0.785 242 A CB 0.429 19.428 19.000 -0.001 0.000 1.020 242 A HN 0.002 nan 8.150 nan 0.000 0.489 243 D N 0.228 120.628 120.400 -0.000 0.000 2.277 243 D HA 0.151 4.791 4.640 0.000 0.000 0.209 243 D C -0.005 176.298 176.300 0.005 0.000 0.970 243 D CA 1.087 55.087 54.000 -0.001 0.000 0.874 243 D CB 0.456 41.251 40.800 -0.007 0.000 0.982 243 D HN 0.493 nan 8.370 nan 0.000 0.504 244 I N 0.982 121.558 120.570 0.011 0.000 2.610 244 I HA 0.160 4.330 4.170 0.000 0.000 0.289 244 I C -1.747 174.393 176.117 0.038 0.000 1.163 244 I CA -0.618 60.697 61.300 0.025 0.000 1.044 244 I CB 2.226 40.240 38.000 0.024 0.000 1.251 244 I HN -0.413 nan 8.210 nan 0.000 0.424 245 V N 7.749 127.696 119.914 0.056 0.000 2.357 245 V HA 0.386 4.506 4.120 0.000 0.000 0.284 245 V C -0.226 175.978 176.094 0.183 0.000 1.018 245 V CA -0.640 61.707 62.300 0.078 0.000 0.841 245 V CB 1.513 33.345 31.823 0.016 0.000 0.991 245 V HN 0.433 nan 8.190 nan 0.000 0.437 246 V N 7.117 127.132 119.914 0.169 0.000 2.333 246 V HA 0.491 4.611 4.120 0.000 0.000 0.274 246 V C -0.442 175.801 176.094 0.248 0.000 1.028 246 V CA -0.471 61.938 62.300 0.182 0.000 0.851 246 V CB 0.356 32.222 31.823 0.071 0.000 1.000 246 V HN 0.874 nan 8.190 nan 0.000 0.456 247 Y N 2.360 122.693 120.300 0.056 0.000 2.605 247 Y HA 0.887 5.437 4.550 0.000 0.000 0.343 247 Y C -0.476 175.471 175.900 0.079 0.000 1.036 247 Y CA -1.409 56.737 58.100 0.076 0.000 1.065 247 Y CB 1.591 40.118 38.460 0.111 0.000 1.288 247 Y HN 0.644 nan 8.280 nan 0.000 0.481 248 D N -0.265 120.151 120.400 0.027 0.000 2.621 248 D HA 0.377 5.017 4.640 0.000 0.000 0.255 248 D C 0.487 176.928 176.300 0.235 0.000 1.122 248 D CA -1.099 52.852 54.000 -0.081 0.000 1.096 248 D CB 1.370 42.120 40.800 -0.083 0.000 1.282 248 D HN 0.556 nan 8.370 nan 0.000 0.619 249 R N -0.880 119.781 120.500 0.270 0.000 2.148 249 R HA 0.161 4.501 4.340 0.000 0.000 0.227 249 R C 1.444 177.855 176.300 0.186 0.000 1.103 249 R CA 0.792 57.082 56.100 0.317 0.000 0.983 249 R CB -0.352 30.115 30.300 0.279 0.000 0.874 249 R HN 0.496 nan 8.270 nan 0.000 0.451 250 L N 0.489 121.793 121.223 0.135 0.000 2.650 250 L HA 0.082 4.422 4.340 0.000 0.000 0.235 250 L C -0.246 176.685 176.870 0.103 0.000 1.149 250 L CA -0.122 54.777 54.840 0.098 0.000 0.887 250 L CB 0.318 42.422 42.059 0.076 0.000 1.021 250 L HN -0.064 nan 8.230 nan 0.000 0.441 251 V N -0.324 119.682 119.914 0.154 0.000 2.406 251 V HA 0.114 4.234 4.120 0.000 0.000 0.272 251 V C 0.816 176.982 176.094 0.120 0.000 1.043 251 V CA -0.075 62.312 62.300 0.144 0.000 0.915 251 V CB 1.501 33.459 31.823 0.225 0.000 0.988 251 V HN 0.140 nan 8.190 nan 0.000 0.466 252 S N 2.976 118.713 115.700 0.061 0.000 2.580 252 S HA 0.018 4.488 4.470 0.000 0.000 0.266 252 S C 1.157 175.770 174.600 0.021 0.000 1.354 252 S CA -0.391 57.831 58.200 0.036 0.000 1.008 252 S CB 0.497 63.704 63.200 0.013 0.000 0.898 252 S HN 0.853 nan 8.310 nan 0.000 0.555 253 D N 1.341 121.747 120.400 0.010 0.000 2.084 253 D HA -0.098 4.542 4.640 0.000 0.000 0.196 253 D C 1.383 177.672 176.300 -0.019 0.000 0.985 253 D CA 1.151 55.146 54.000 -0.008 0.000 0.826 253 D CB -0.222 40.574 40.800 -0.008 0.000 0.978 253 D HN 0.573 nan 8.370 nan 0.000 0.456 254 D N 0.863 121.257 120.400 -0.008 0.000 2.133 254 D HA -0.145 4.495 4.640 0.000 0.000 0.195 254 D C 2.196 178.487 176.300 -0.016 0.000 0.997 254 D CA 0.447 54.443 54.000 -0.007 0.000 0.840 254 D CB -0.063 40.740 40.800 0.006 0.000 0.947 254 D HN 0.217 nan 8.370 nan 0.000 0.452 255 I N 0.970 121.531 120.570 -0.015 0.000 2.226 255 I HA -0.206 3.964 4.170 0.000 0.000 0.245 255 I C 2.293 178.379 176.117 -0.052 0.000 1.100 255 I CA 0.876 62.162 61.300 -0.023 0.000 1.374 255 I CB -0.626 37.368 38.000 -0.011 0.000 1.057 255 I HN 0.060 nan 8.210 nan 0.000 0.413 256 M N 0.240 119.793 119.600 -0.079 0.000 2.296 256 M HA -0.119 4.362 4.480 0.000 0.000 0.265 256 M C 1.632 177.865 176.300 -0.111 0.000 1.064 256 M CA 1.089 56.301 55.300 -0.147 0.000 1.109 256 M CB -1.411 31.055 32.600 -0.224 0.000 1.396 256 M HN 0.248 nan 8.290 nan 0.000 0.430 257 N N 0.628 119.286 118.700 -0.070 0.000 2.520 257 N HA -0.006 4.734 4.740 0.000 0.000 0.185 257 N C 1.639 177.123 175.510 -0.043 0.000 1.068 257 N CA 0.754 53.773 53.050 -0.051 0.000 0.911 257 N CB -0.147 38.320 38.487 -0.033 0.000 0.961 257 N HN 0.414 nan 8.380 nan 0.000 0.446 258 L N 0.178 121.375 121.223 -0.044 0.000 2.492 258 L HA 0.094 4.434 4.340 0.000 0.000 0.223 258 L C 0.477 177.323 176.870 -0.040 0.000 1.132 258 L CA -0.009 54.811 54.840 -0.034 0.000 0.850 258 L CB 0.026 42.070 42.059 -0.026 0.000 0.966 258 L HN -0.148 nan 8.230 nan 0.000 0.454 259 V N 0.684 120.562 119.914 -0.060 0.000 2.999 259 V HA -0.134 3.986 4.120 0.000 0.000 0.307 259 V C 1.674 177.741 176.094 -0.045 0.000 1.084 259 V CA 0.236 62.498 62.300 -0.063 0.000 1.155 259 V CB 0.936 32.696 31.823 -0.104 0.000 0.975 259 V HN 0.447 nan 8.190 nan 0.000 0.490 260 R N 2.591 123.071 120.500 -0.034 0.000 2.377 260 R HA 0.011 4.351 4.340 0.000 0.000 0.207 260 R C 0.209 176.498 176.300 -0.019 0.000 1.075 260 R CA 0.530 56.616 56.100 -0.022 0.000 1.035 260 R CB -0.249 30.041 30.300 -0.015 0.000 0.857 260 R HN 0.761 nan 8.270 nan 0.000 0.475 261 R N 0.788 121.274 120.500 -0.024 0.000 1.688 261 R HA -0.114 4.226 4.340 0.000 0.000 0.399 261 R C -1.234 175.060 176.300 -0.010 0.000 1.219 261 R CA 0.583 56.673 56.100 -0.017 0.000 0.891 261 R CB -1.833 28.459 30.300 -0.013 0.000 2.839 261 R HN 0.553 nan 8.270 nan 0.000 0.493 262 D N -1.201 119.194 120.400 -0.008 0.000 2.705 262 D HA -0.152 4.488 4.640 0.000 0.000 0.240 262 D C -0.560 175.740 176.300 0.000 0.000 1.137 262 D CA 1.856 55.855 54.000 -0.001 0.000 0.677 262 D CB -0.419 40.382 40.800 0.002 0.000 1.049 262 D HN 0.782 nan 8.370 nan 0.000 0.427 263 A N 1.012 123.831 122.820 -0.002 0.000 2.330 263 A HA 0.517 4.837 4.320 0.000 0.000 0.313 263 A C -0.181 177.407 177.584 0.007 0.000 1.124 263 A CA -0.849 51.187 52.037 -0.001 0.000 0.774 263 A CB 1.187 20.181 19.000 -0.010 0.000 1.198 263 A HN 0.072 nan 8.150 nan 0.000 0.465 264 D N 1.992 122.403 120.400 0.018 0.000 2.414 264 D HA 0.215 4.855 4.640 0.000 0.000 0.242 264 D C -0.004 176.332 176.300 0.060 0.000 1.129 264 D CA 0.504 54.525 54.000 0.035 0.000 0.885 264 D CB 0.801 41.622 40.800 0.035 0.000 1.198 264 D HN 0.436 nan 8.370 nan 0.000 0.437 265 R N 0.984 121.541 120.500 0.094 0.000 2.445 265 R HA 0.515 4.855 4.340 0.000 0.000 0.308 265 R C -0.918 175.545 176.300 0.272 0.000 0.961 265 R CA -0.918 55.297 56.100 0.191 0.000 0.862 265 R CB 1.816 32.214 30.300 0.163 0.000 1.144 265 R HN 0.139 nan 8.270 nan 0.000 0.447 266 V N 4.556 124.662 119.914 0.321 0.000 2.349 266 V HA 0.209 4.329 4.120 0.000 0.000 0.284 266 V C -0.661 175.484 176.094 0.084 0.000 1.014 266 V CA -0.793 61.620 62.300 0.188 0.000 0.826 266 V CB 1.046 32.923 31.823 0.091 0.000 1.009 266 V HN 0.562 nan 8.190 nan 0.000 0.431 267 F N 6.540 126.371 119.950 -0.199 0.000 2.444 267 F HA 0.402 4.929 4.527 0.000 0.000 0.360 267 F C 0.934 176.563 175.800 -0.286 0.000 1.106 267 F CA -0.470 57.200 58.000 -0.549 0.000 1.170 267 F CB 1.367 40.119 39.000 -0.414 0.000 1.113 267 F HN 0.367 nan 8.300 nan 0.000 0.521 268 V N 4.043 123.491 119.914 -0.776 0.000 3.214 268 V HA 0.482 4.602 4.120 0.000 0.000 0.330 268 V C 0.998 176.613 176.094 -0.800 0.000 1.403 268 V CA 0.182 62.135 62.300 -0.578 0.000 1.143 268 V CB -0.708 30.936 31.823 -0.299 0.000 1.098 268 V HN 0.787 nan 8.190 nan 0.000 0.463 269 G N 0.854 108.632 108.800 -1.703 0.000 2.616 269 G HA2 0.342 4.302 3.960 0.000 0.000 0.268 269 G HA3 0.342 4.302 3.960 0.000 0.000 0.268 269 G C -0.184 174.302 174.900 -0.691 0.000 1.213 269 G CA -0.895 43.429 45.100 -1.293 0.000 0.926 269 G HN 0.532 nan 8.290 nan 0.000 0.523 270 K N 1.124 121.399 120.400 -0.209 0.000 2.228 270 K HA 0.163 4.483 4.320 0.000 0.000 0.284 270 K C 0.126 176.814 176.600 0.147 0.000 1.088 270 K CA -0.097 56.175 56.287 -0.025 0.000 0.941 270 K CB 0.646 33.131 32.500 -0.025 0.000 1.158 270 K HN 0.234 nan 8.250 nan 0.000 0.438 271 R N 1.571 122.199 120.500 0.212 0.000 2.489 271 R HA -0.005 4.335 4.340 0.000 0.000 0.287 271 R C 0.830 177.266 176.300 0.226 0.000 1.053 271 R CA 0.889 57.170 56.100 0.302 0.000 1.036 271 R CB 0.288 30.777 30.300 0.314 0.000 0.966 271 R HN 0.820 nan 8.270 nan 0.000 0.432 272 A N 2.550 125.480 122.820 0.183 0.000 2.766 272 A HA -0.298 4.022 4.320 0.000 0.000 0.287 272 A C 1.474 179.140 177.584 0.136 0.000 1.383 272 A CA 1.906 54.029 52.037 0.144 0.000 0.996 272 A CB -1.934 17.161 19.000 0.159 0.000 0.935 272 A HN 1.320 nan 8.150 nan 0.000 0.605 273 G N -3.933 104.922 108.800 0.092 0.000 2.349 273 G HA2 -0.293 3.667 3.960 0.000 0.000 0.213 273 G HA3 -0.293 3.667 3.960 0.000 0.000 0.213 273 G C 0.401 175.195 174.900 -0.177 0.000 1.044 273 G CA 0.543 45.630 45.100 -0.022 0.000 0.633 273 G HN 1.119 nan 8.290 nan 0.000 0.506 274 Y N 0.699 120.960 120.300 -0.065 0.000 2.681 274 Y HA 0.540 5.090 4.550 0.000 0.000 0.267 274 Y C 1.414 177.151 175.900 -0.272 0.000 1.166 274 Y CA 0.126 58.121 58.100 -0.175 0.000 1.209 274 Y CB 0.600 38.903 38.460 -0.261 0.000 1.161 274 Y HN 0.503 nan 8.280 nan 0.000 0.534 275 H N -2.526 116.609 119.070 0.108 0.000 2.750 275 H HA 0.200 4.757 4.556 0.000 0.000 0.252 275 H C 0.151 175.482 175.328 0.005 0.000 1.176 275 H CA -0.526 55.562 56.048 0.068 0.000 0.987 275 H CB 0.118 29.923 29.762 0.072 0.000 1.810 275 H HN 0.189 nan 8.280 nan 0.000 0.630 276 C N 1.907 121.248 119.300 0.068 0.000 2.550 276 C HA -0.027 4.433 4.460 0.000 0.000 0.406 276 C C 0.934 175.908 174.990 -0.026 0.000 1.366 276 C CA -0.125 58.881 59.018 -0.020 0.000 1.712 276 C CB -0.442 27.265 27.740 -0.055 0.000 2.613 276 C HN 0.254 nan 8.230 nan 0.000 0.608 277 V N 9.337 129.201 119.914 -0.083 0.000 2.439 277 V HA 0.189 4.310 4.120 0.000 0.000 0.271 277 V C -1.320 174.739 176.094 -0.058 0.000 1.040 277 V CA -0.825 61.431 62.300 -0.074 0.000 1.002 277 V CB 0.523 32.276 31.823 -0.117 0.000 1.000 277 V HN 0.815 nan 8.190 nan 0.000 0.477 278 P HA 0.016 nan 4.420 nan 0.000 0.267 278 P C 0.390 177.669 177.300 -0.034 0.000 1.200 278 P CA -0.088 62.996 63.100 -0.027 0.000 0.772 278 P CB 1.010 32.701 31.700 -0.015 0.000 0.855 279 Q N 2.626 122.408 119.800 -0.031 0.000 2.112 279 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 279 Q C 2.034 178.017 176.000 -0.029 0.000 0.987 279 Q CA 2.582 58.366 55.803 -0.032 0.000 0.858 279 Q CB -0.689 28.033 28.738 -0.026 0.000 0.905 279 Q HN 0.669 nan 8.270 nan 0.000 0.420 280 E N 0.030 120.216 120.200 -0.023 0.000 2.118 280 E HA -0.224 4.126 4.350 0.000 0.000 0.195 280 E C 1.560 178.147 176.600 -0.021 0.000 0.992 280 E CA 1.910 58.298 56.400 -0.021 0.000 0.804 280 E CB -0.350 29.341 29.700 -0.016 0.000 0.741 280 E HN 0.572 nan 8.360 nan 0.000 0.458 281 E N 0.267 120.453 120.200 -0.023 0.000 2.152 281 E HA -0.059 4.291 4.350 0.000 0.000 0.192 281 E C 2.177 178.760 176.600 -0.029 0.000 0.983 281 E CA 1.177 57.563 56.400 -0.024 0.000 0.818 281 E CB -0.142 29.543 29.700 -0.025 0.000 0.758 281 E HN 0.406 nan 8.360 nan 0.000 0.467 282 I N 1.662 122.210 120.570 -0.037 0.000 2.252 282 I HA -0.239 3.931 4.170 0.000 0.000 0.245 282 I C 1.901 178.000 176.117 -0.030 0.000 1.102 282 I CA 0.630 61.906 61.300 -0.041 0.000 1.385 282 I CB -0.308 37.660 38.000 -0.053 0.000 1.064 282 I HN 0.086 nan 8.210 nan 0.000 0.414 283 N N 0.766 119.448 118.700 -0.029 0.000 2.069 283 N HA -0.196 4.544 4.740 0.000 0.000 0.191 283 N C 1.865 177.363 175.510 -0.021 0.000 1.031 283 N CA 1.231 54.264 53.050 -0.028 0.000 0.852 283 N CB -0.431 38.038 38.487 -0.030 0.000 1.018 283 N HN 0.361 nan 8.380 nan 0.000 0.423 284 Q N 0.861 120.651 119.800 -0.017 0.000 2.084 284 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 284 Q C 2.312 178.308 176.000 -0.007 0.000 0.978 284 Q CA 0.841 56.638 55.803 -0.010 0.000 0.844 284 Q CB -0.420 28.313 28.738 -0.009 0.000 0.898 284 Q HN 0.598 nan 8.270 nan 0.000 0.426 285 I N -1.369 119.195 120.570 -0.010 0.000 2.394 285 I HA -0.192 3.978 4.170 0.000 0.000 0.251 285 I C 2.210 178.325 176.117 -0.003 0.000 1.136 285 I CA 0.796 62.092 61.300 -0.006 0.000 1.425 285 I CB -0.666 37.329 38.000 -0.008 0.000 1.079 285 I HN 0.034 nan 8.210 nan 0.000 0.425 286 L N 0.860 122.080 121.223 -0.005 0.000 2.046 286 L HA -0.168 4.172 4.340 0.000 0.000 0.208 286 L C 2.687 179.560 176.870 0.005 0.000 1.077 286 L CA 1.386 56.226 54.840 -0.000 0.000 0.747 286 L CB -0.437 41.617 42.059 -0.008 0.000 0.896 286 L HN 0.323 nan 8.230 nan 0.000 0.432 287 L N -0.459 120.765 121.223 0.002 0.000 2.072 287 L HA -0.200 4.140 4.340 0.000 0.000 0.205 287 L C 2.879 179.757 176.870 0.014 0.000 1.079 287 L CA 1.104 55.952 54.840 0.013 0.000 0.752 287 L CB -0.095 41.971 42.059 0.011 0.000 0.906 287 L HN 0.150 nan 8.230 nan 0.000 0.436 288 R N 0.026 120.530 120.500 0.007 0.000 2.082 288 R HA -0.241 4.099 4.340 0.000 0.000 0.234 288 R C 2.127 178.425 176.300 -0.003 0.000 1.136 288 R CA 2.062 58.165 56.100 0.004 0.000 0.935 288 R CB -0.152 30.148 30.300 0.001 0.000 0.842 288 R HN 0.264 nan 8.270 nan 0.000 0.430 289 E N -0.793 119.404 120.200 -0.006 0.000 2.268 289 E HA -0.076 4.274 4.350 0.000 0.000 0.195 289 E C 1.524 178.108 176.600 -0.025 0.000 0.995 289 E CA 1.086 57.475 56.400 -0.017 0.000 0.836 289 E CB 0.096 29.790 29.700 -0.009 0.000 0.763 289 E HN 0.463 nan 8.360 nan 0.000 0.491 290 A N 0.091 122.907 122.820 -0.007 0.000 1.930 290 A HA -0.138 4.182 4.320 0.000 0.000 0.215 290 A C 1.960 179.542 177.584 -0.003 0.000 1.176 290 A CA 0.858 52.895 52.037 0.000 0.000 0.632 290 A CB -0.209 18.808 19.000 0.028 0.000 0.819 290 A HN 0.167 nan 8.150 nan 0.000 0.445 291 Q N -0.163 119.640 119.800 0.006 0.000 2.170 291 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 291 Q C 1.355 177.348 176.000 -0.012 0.000 0.976 291 Q CA 1.305 57.119 55.803 0.018 0.000 0.858 291 Q CB -0.117 28.636 28.738 0.026 0.000 0.907 291 Q HN 0.574 nan 8.270 nan 0.000 0.433 292 K N -0.846 119.514 120.400 -0.066 0.000 2.525 292 K HA 0.031 4.351 4.320 0.000 0.000 0.192 292 K C 0.716 177.060 176.600 -0.426 0.000 1.029 292 K CA 0.518 56.707 56.287 -0.165 0.000 1.029 292 K CB 0.425 32.854 32.500 -0.119 0.000 0.814 292 K HN 0.345 nan 8.250 nan 0.000 0.503 293 G N 1.946 110.581 108.800 -0.275 0.000 2.132 293 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 293 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 293 G C -0.334 174.470 174.900 -0.160 0.000 0.989 293 G CA -0.164 44.764 45.100 -0.285 0.000 0.676 293 G HN 0.237 nan 8.290 nan 0.000 0.522 294 K N -0.144 120.189 120.400 -0.112 0.000 2.143 294 K HA 0.463 4.783 4.320 0.000 0.000 0.272 294 K C 0.575 177.161 176.600 -0.023 0.000 1.001 294 K CA -0.848 55.404 56.287 -0.060 0.000 0.915 294 K CB 1.191 33.662 32.500 -0.049 0.000 1.047 294 K HN 0.185 nan 8.250 nan 0.000 0.458 295 R N 2.730 123.222 120.500 -0.014 0.000 2.309 295 R HA 0.101 4.441 4.340 0.000 0.000 0.331 295 R C -0.929 175.373 176.300 0.005 0.000 1.116 295 R CA -0.272 55.827 56.100 -0.002 0.000 0.970 295 R CB 0.051 30.349 30.300 -0.005 0.000 1.024 295 R HN 0.282 nan 8.270 nan 0.000 0.472 296 V N 5.551 125.473 119.914 0.013 0.000 2.432 296 V HA 0.253 4.373 4.120 0.000 0.000 0.275 296 V C -0.060 176.049 176.094 0.024 0.000 1.043 296 V CA -0.711 61.601 62.300 0.019 0.000 0.925 296 V CB 1.537 33.372 31.823 0.020 0.000 0.985 296 V HN 0.415 nan 8.190 nan 0.000 0.466 297 V N 5.533 125.462 119.914 0.025 0.000 2.357 297 V HA 0.454 4.574 4.120 0.000 0.000 0.284 297 V C 0.157 176.273 176.094 0.037 0.000 1.018 297 V CA -0.754 61.561 62.300 0.025 0.000 0.841 297 V CB 1.696 33.528 31.823 0.016 0.000 0.991 297 V HN 0.870 nan 8.190 nan 0.000 0.437 298 R N 5.215 125.733 120.500 0.030 0.000 2.235 298 R HA 0.400 4.740 4.340 0.000 0.000 0.338 298 R C -0.870 175.452 176.300 0.038 0.000 1.087 298 R CA -0.067 56.054 56.100 0.036 0.000 0.948 298 R CB 0.203 30.512 30.300 0.016 0.000 1.099 298 R HN 0.723 nan 8.270 nan 0.000 0.483 299 L N 5.821 127.088 121.223 0.074 0.000 2.295 299 L HA 0.285 4.626 4.340 0.000 0.000 0.288 299 L C -0.067 176.855 176.870 0.086 0.000 1.079 299 L CA -0.178 54.707 54.840 0.075 0.000 0.830 299 L CB 0.395 42.514 42.059 0.100 0.000 1.200 299 L HN 0.508 nan 8.230 nan 0.000 0.438 300 K N 2.971 123.398 120.400 0.045 0.000 2.123 300 K HA 0.435 4.755 4.320 0.000 0.000 0.259 300 K C 0.152 176.782 176.600 0.050 0.000 0.960 300 K CA -0.613 55.700 56.287 0.044 0.000 0.872 300 K CB 1.795 34.306 32.500 0.018 0.000 1.079 300 K HN 0.566 nan 8.250 nan 0.000 0.440 301 G N 0.199 109.037 108.800 0.064 0.000 2.406 301 G HA2 0.387 4.347 3.960 0.000 0.000 0.251 301 G HA3 0.387 4.347 3.960 0.000 0.000 0.251 301 G C 0.787 175.726 174.900 0.065 0.000 1.271 301 G CA 0.540 45.679 45.100 0.066 0.000 0.859 301 G HN 0.701 nan 8.290 nan 0.000 0.540 302 G N 1.729 110.562 108.800 0.054 0.000 2.574 302 G HA2 -0.291 3.669 3.960 0.000 0.000 0.301 302 G HA3 -0.291 3.669 3.960 0.000 0.000 0.301 302 G C 0.121 175.044 174.900 0.037 0.000 1.166 302 G CA 0.681 45.818 45.100 0.062 0.000 0.971 302 G HN 0.969 nan 8.290 nan 0.000 0.542 303 D N 1.176 121.603 120.400 0.045 0.000 2.362 303 D HA 0.560 5.200 4.640 0.000 0.000 0.247 303 D C -1.298 174.989 176.300 -0.022 0.000 1.050 303 D CA -1.739 52.256 54.000 -0.007 0.000 0.839 303 D CB 1.877 42.676 40.800 -0.001 0.000 1.283 303 D HN -0.008 nan 8.370 nan 0.000 0.477 304 P HA -0.027 nan 4.420 nan 0.000 0.216 304 P C 0.734 178.089 177.300 0.092 0.000 1.150 304 P CA 1.107 64.134 63.100 -0.122 0.000 0.837 304 P CB 0.073 31.544 31.700 -0.381 0.000 0.786 305 F N -1.759 118.152 119.950 -0.066 0.000 2.639 305 F HA 0.286 4.813 4.527 0.000 0.000 0.300 305 F C 0.734 176.420 175.800 -0.190 0.000 1.109 305 F CA -0.401 57.533 58.000 -0.109 0.000 1.335 305 F CB 0.389 39.333 39.000 -0.094 0.000 1.014 305 F HN -0.231 nan 8.300 nan 0.000 0.537 306 I N 0.859 121.414 120.570 -0.025 0.000 2.595 306 I HA 0.152 4.322 4.170 0.000 0.000 0.275 306 I C -0.689 175.299 176.117 -0.216 0.000 1.092 306 I CA -0.432 60.696 61.300 -0.286 0.000 1.145 306 I CB 0.203 38.068 38.000 -0.225 0.000 1.276 306 I HN 0.190 nan 8.210 nan 0.000 0.497 307 F N 3.271 123.137 119.950 -0.140 0.000 3.058 307 F HA -0.199 4.329 4.527 0.000 0.000 0.295 307 F C 0.831 176.600 175.800 -0.051 0.000 0.875 307 F CA 0.387 58.306 58.000 -0.134 0.000 1.150 307 F CB -1.314 37.536 39.000 -0.250 0.000 1.175 307 F HN 0.607 nan 8.300 nan 0.000 0.599 308 G N 0.339 109.207 108.800 0.112 0.000 3.982 308 G HA2 0.448 4.408 3.960 0.000 0.000 0.274 308 G HA3 0.448 4.408 3.960 0.000 0.000 0.274 308 G C -0.454 174.492 174.900 0.078 0.000 1.847 308 G CA -1.045 44.108 45.100 0.088 0.000 0.608 308 G HN 0.083 nan 8.290 nan 0.000 0.407 309 R N 0.913 121.448 120.500 0.057 0.000 3.147 309 R HA 0.165 4.505 4.340 0.000 0.000 0.230 309 R C 1.862 178.202 176.300 0.067 0.000 1.549 309 R CA 0.613 56.745 56.100 0.052 0.000 1.025 309 R CB 0.013 30.312 30.300 -0.002 0.000 1.180 309 R HN 0.433 nan 8.270 nan 0.000 0.575 310 G N 0.816 109.724 108.800 0.180 0.000 2.509 310 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 310 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 310 G C 1.458 176.484 174.900 0.211 0.000 1.124 310 G CA 0.550 45.791 45.100 0.234 0.000 0.776 310 G HN 0.620 nan 8.290 nan 0.000 0.547 311 G N 0.833 109.646 108.800 0.022 0.000 2.418 311 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 311 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 311 G C 1.569 176.390 174.900 -0.132 0.000 1.158 311 G CA 0.983 45.950 45.100 -0.220 0.000 0.771 311 G HN 0.536 nan 8.290 nan 0.000 0.545 312 E N 0.789 120.939 120.200 -0.083 0.000 2.072 312 E HA -0.096 4.254 4.350 0.000 0.000 0.191 312 E C 2.181 178.739 176.600 -0.070 0.000 0.985 312 E CA 1.052 57.410 56.400 -0.071 0.000 0.801 312 E CB -0.119 29.552 29.700 -0.048 0.000 0.750 312 E HN 0.638 nan 8.360 nan 0.000 0.452 313 E N 0.381 120.548 120.200 -0.054 0.000 2.511 313 E HA -0.041 4.309 4.350 0.000 0.000 0.196 313 E C 1.562 178.084 176.600 -0.128 0.000 1.066 313 E CA 0.368 56.729 56.400 -0.064 0.000 0.871 313 E CB 0.172 29.851 29.700 -0.034 0.000 0.863 313 E HN 0.309 nan 8.360 nan 0.000 0.520 314 L N 0.243 121.353 121.223 -0.188 0.000 2.653 314 L HA 0.030 4.370 4.340 0.000 0.000 0.230 314 L C 1.940 178.572 176.870 -0.396 0.000 1.055 314 L CA 0.198 54.789 54.840 -0.414 0.000 0.880 314 L CB 0.127 41.886 42.059 -0.501 0.000 1.195 314 L HN 0.058 nan 8.230 nan 0.000 0.492 315 E N 0.176 120.246 120.200 -0.216 0.000 2.533 315 E HA -0.092 4.258 4.350 0.000 0.000 0.201 315 E C 0.901 177.464 176.600 -0.062 0.000 1.097 315 E CA 1.236 57.562 56.400 -0.124 0.000 0.887 315 E CB -0.313 29.335 29.700 -0.085 0.000 0.855 315 E HN 0.424 nan 8.360 nan 0.000 0.540 316 T N -1.932 112.575 114.554 -0.077 0.000 3.044 316 T HA 0.181 4.531 4.350 0.000 0.000 0.260 316 T C 1.283 175.987 174.700 0.007 0.000 1.019 316 T CA -0.381 61.710 62.100 -0.014 0.000 0.921 316 T CB 0.196 69.052 68.868 -0.021 0.000 1.053 316 T HN -0.015 nan 8.240 nan 0.000 0.533 317 L N 0.971 122.167 121.223 -0.045 0.000 2.221 317 L HA 0.359 4.699 4.340 0.000 0.000 0.202 317 L C 1.924 178.896 176.870 0.169 0.000 1.074 317 L CA 0.197 55.062 54.840 0.042 0.000 0.795 317 L CB -0.577 41.459 42.059 -0.037 0.000 0.960 317 L HN 0.439 nan 8.230 nan 0.000 0.458 318 C N 0.561 119.968 119.300 0.178 0.000 3.297 318 C HA 0.136 4.596 4.460 0.000 0.000 0.533 318 C C 1.247 176.216 174.990 -0.034 0.000 1.228 318 C CA 0.086 59.228 59.018 0.207 0.000 1.402 318 C CB -2.312 25.608 27.740 0.300 0.000 1.728 318 C HN 0.492 nan 8.230 nan 0.000 0.637 319 H N -0.530 118.601 119.070 0.101 0.000 3.749 319 H HA 0.209 4.765 4.556 0.000 0.000 0.266 319 H C 1.146 176.507 175.328 0.054 0.000 1.123 319 H CA 0.750 56.836 56.048 0.063 0.000 1.189 319 H CB 0.029 29.815 29.762 0.040 0.000 1.731 319 H HN 0.502 nan 8.280 nan 0.000 0.863 320 A N -0.249 122.687 122.820 0.195 0.000 2.431 320 A HA 0.503 4.823 4.320 0.000 0.000 0.239 320 A C 1.582 179.242 177.584 0.126 0.000 1.230 320 A CA 0.543 52.670 52.037 0.151 0.000 0.928 320 A CB 0.040 19.103 19.000 0.104 0.000 1.006 320 A HN 0.438 nan 8.150 nan 0.000 0.520 321 G N 0.044 108.913 108.800 0.115 0.000 2.198 321 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 321 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 321 G C -0.116 174.832 174.900 0.081 0.000 1.042 321 G CA 0.216 45.363 45.100 0.077 0.000 0.791 321 G HN 0.316 nan 8.290 nan 0.000 0.502 322 I N 2.321 122.961 120.570 0.117 0.000 2.291 322 I HA 0.250 4.420 4.170 0.000 0.000 0.290 322 I C -1.334 174.876 176.117 0.155 0.000 1.050 322 I CA -2.737 58.636 61.300 0.122 0.000 1.245 322 I CB 0.716 38.792 38.000 0.126 0.000 1.405 322 I HN 0.030 nan 8.210 nan 0.000 0.478 323 P HA 0.157 nan 4.420 nan 0.000 0.267 323 P C -0.957 176.401 177.300 0.097 0.000 1.200 323 P CA 0.325 63.414 63.100 -0.019 0.000 0.772 323 P CB 0.582 32.257 31.700 -0.042 0.000 0.855 324 F N -1.298 118.652 119.950 -0.000 0.000 2.711 324 F HA 0.755 5.282 4.527 0.000 0.000 0.313 324 F C -1.057 174.744 175.800 0.002 0.000 1.141 324 F CA -1.077 56.926 58.000 0.004 0.000 0.941 324 F CB 1.147 40.156 39.000 0.015 0.000 1.349 324 F HN 0.495 nan 8.300 nan 0.000 0.464 325 S N 0.094 115.991 115.700 0.327 0.000 2.615 325 S HA 0.871 5.341 4.470 0.000 0.000 0.269 325 S C -2.074 172.618 174.600 0.155 0.000 1.161 325 S CA -0.810 57.503 58.200 0.187 0.000 0.817 325 S CB 1.588 64.817 63.200 0.048 0.000 1.131 325 S HN 1.005 nan 8.310 nan 0.000 0.467 326 V N 1.042 120.995 119.914 0.065 0.000 2.638 326 V HA 0.615 4.735 4.120 0.000 0.000 0.306 326 V C -1.030 175.009 176.094 -0.092 0.000 1.052 326 V CA -0.648 61.611 62.300 -0.068 0.000 0.885 326 V CB 1.828 33.534 31.823 -0.194 0.000 0.999 326 V HN 0.837 nan 8.190 nan 0.000 0.424 327 V N 6.853 126.699 119.914 -0.115 0.000 2.304 327 V HA 0.365 4.485 4.120 0.000 0.000 0.278 327 V C -2.009 174.013 176.094 -0.121 0.000 1.018 327 V CA -1.641 60.607 62.300 -0.086 0.000 0.814 327 V CB 1.494 33.285 31.823 -0.053 0.000 1.021 327 V HN 0.725 nan 8.190 nan 0.000 0.440 328 P HA 0.265 nan 4.420 nan 0.000 0.270 328 P C 0.098 177.355 177.300 -0.072 0.000 1.227 328 P CA 0.350 63.377 63.100 -0.122 0.000 0.788 328 P CB 1.179 32.828 31.700 -0.087 0.000 0.926 329 G N 0.474 109.240 108.800 -0.056 0.000 2.642 329 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 329 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 329 G C -0.744 174.155 174.900 -0.002 0.000 1.341 329 G CA -0.743 44.342 45.100 -0.025 0.000 0.916 329 G HN 0.342 nan 8.290 nan 0.000 0.474 330 I N 1.759 122.334 120.570 0.009 0.000 2.581 330 I HA 0.082 4.252 4.170 0.000 0.000 0.285 330 I C 1.342 177.483 176.117 0.041 0.000 1.129 330 I CA 0.324 61.639 61.300 0.024 0.000 1.397 330 I CB 0.414 38.425 38.000 0.019 0.000 1.399 330 I HN 0.341 nan 8.210 nan 0.000 0.537 331 T N 5.000 119.596 114.554 0.071 0.000 2.868 331 T HA 0.342 4.692 4.350 0.000 0.000 0.292 331 T C 1.403 176.185 174.700 0.135 0.000 1.028 331 T CA 0.116 62.296 62.100 0.133 0.000 1.059 331 T CB 1.143 70.115 68.868 0.174 0.000 0.991 331 T HN 0.712 nan 8.240 nan 0.000 0.531 332 A N 3.390 126.315 122.820 0.174 0.000 1.948 332 A HA 0.013 4.333 4.320 0.000 0.000 0.220 332 A C 2.613 180.189 177.584 -0.014 0.000 1.177 332 A CA 2.293 54.346 52.037 0.026 0.000 0.636 332 A CB -1.313 17.642 19.000 -0.075 0.000 0.815 332 A HN 1.083 nan 8.150 nan 0.000 0.449 333 A N -1.125 121.755 122.820 0.100 0.000 1.908 333 A HA -0.100 4.220 4.320 0.000 0.000 0.218 333 A C 2.488 180.119 177.584 0.077 0.000 1.181 333 A CA 2.175 54.264 52.037 0.086 0.000 0.627 333 A CB -0.876 18.273 19.000 0.247 0.000 0.818 333 A HN 0.456 nan 8.150 nan 0.000 0.445 334 S N -0.983 114.773 115.700 0.093 0.000 2.357 334 S HA 0.033 4.503 4.470 0.000 0.000 0.221 334 S C 2.048 176.696 174.600 0.079 0.000 1.031 334 S CA 1.128 59.378 58.200 0.082 0.000 0.982 334 S CB -0.551 62.695 63.200 0.077 0.000 0.853 334 S HN 0.744 nan 8.310 nan 0.000 0.458 335 G N 0.485 109.306 108.800 0.036 0.000 2.480 335 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 335 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 335 G C 1.661 176.555 174.900 -0.010 0.000 1.200 335 G CA 1.271 46.356 45.100 -0.026 0.000 0.782 335 G HN 0.589 nan 8.290 nan 0.000 0.554 336 C N 0.370 119.649 119.300 -0.035 0.000 2.425 336 C HA -0.008 4.452 4.460 0.000 0.000 0.277 336 C C 3.353 178.380 174.990 0.062 0.000 1.280 336 C CA 1.188 60.197 59.018 -0.014 0.000 1.744 336 C CB -0.897 26.818 27.740 -0.042 0.000 1.989 336 C HN 0.511 nan 8.230 nan 0.000 0.491 337 S N 1.017 116.763 115.700 0.076 0.000 2.353 337 S HA -0.164 4.306 4.470 0.000 0.000 0.222 337 S C 2.071 176.760 174.600 0.148 0.000 1.035 337 S CA 1.878 60.137 58.200 0.098 0.000 1.025 337 S CB -0.379 62.876 63.200 0.092 0.000 0.902 337 S HN 0.611 nan 8.310 nan 0.000 0.440 338 A N -0.330 122.615 122.820 0.207 0.000 1.930 338 A HA 0.036 4.356 4.320 0.000 0.000 0.217 338 A C 1.866 179.678 177.584 0.380 0.000 1.175 338 A CA 1.415 53.629 52.037 0.294 0.000 0.627 338 A CB -0.920 18.268 19.000 0.313 0.000 0.815 338 A HN 0.701 nan 8.150 nan 0.000 0.443 339 Y N 0.523 120.830 120.300 0.013 0.000 2.546 339 Y HA 0.016 4.566 4.550 0.000 0.000 0.287 339 Y C 2.531 178.237 175.900 -0.324 0.000 1.158 339 Y CA 0.733 58.648 58.100 -0.308 0.000 1.307 339 Y CB 0.077 38.226 38.460 -0.519 0.000 1.036 339 Y HN 0.451 nan 8.280 nan 0.000 0.532 340 S N -2.450 113.259 115.700 0.015 0.000 2.523 340 S HA 0.355 4.825 4.470 0.000 0.000 0.217 340 S C 1.674 176.274 174.600 -0.001 0.000 0.996 340 S CA 0.270 58.466 58.200 -0.006 0.000 0.921 340 S CB 0.218 63.435 63.200 0.029 0.000 0.829 340 S HN 0.433 nan 8.310 nan 0.000 0.495 341 G N 1.445 110.285 108.800 0.066 0.000 2.147 341 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 341 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 341 G C -0.125 174.825 174.900 0.083 0.000 1.005 341 G CA 0.233 45.406 45.100 0.121 0.000 0.713 341 G HN 0.606 nan 8.290 nan 0.000 0.515 342 I N 1.400 122.016 120.570 0.077 0.000 2.388 342 I HA 0.264 4.434 4.170 0.000 0.000 0.281 342 I C -2.232 173.933 176.117 0.081 0.000 1.046 342 I CA -2.294 59.044 61.300 0.063 0.000 1.187 342 I CB 1.696 39.726 38.000 0.050 0.000 1.351 342 I HN -0.148 nan 8.210 nan 0.000 0.472 343 P HA 0.131 nan 4.420 nan 0.000 0.271 343 P C 0.701 178.049 177.300 0.080 0.000 1.216 343 P CA -0.124 63.025 63.100 0.083 0.000 0.776 343 P CB 0.899 32.653 31.700 0.089 0.000 0.881 344 L N 0.586 121.853 121.223 0.073 0.000 2.376 344 L HA 0.021 4.361 4.340 0.000 0.000 0.219 344 L C 1.194 178.108 176.870 0.073 0.000 1.133 344 L CA 1.281 56.165 54.840 0.074 0.000 0.816 344 L CB -0.120 41.980 42.059 0.069 0.000 0.933 344 L HN 0.425 nan 8.230 nan 0.000 0.449 345 T N -1.223 113.368 114.554 0.061 0.000 2.971 345 T HA 0.383 4.733 4.350 0.000 0.000 0.304 345 T C -1.459 173.266 174.700 0.041 0.000 1.038 345 T CA -0.522 61.610 62.100 0.053 0.000 1.007 345 T CB 1.126 70.010 68.868 0.027 0.000 1.055 345 T HN 0.080 nan 8.240 nan 0.000 0.451 346 H N 3.216 122.223 119.070 -0.105 0.000 3.012 346 H HA 0.347 4.903 4.556 0.000 0.000 0.367 346 H C 1.409 176.602 175.328 -0.225 0.000 1.211 346 H CA -0.234 55.667 56.048 -0.244 0.000 1.139 346 H CB 2.026 31.489 29.762 -0.497 0.000 1.838 346 H HN 0.840 nan 8.280 nan 0.000 0.550 347 R N 1.372 121.787 120.500 -0.141 0.000 2.265 347 R HA -0.269 4.071 4.340 0.000 0.000 0.256 347 R C -0.253 176.138 176.300 0.151 0.000 1.120 347 R CA 2.829 58.938 56.100 0.017 0.000 0.956 347 R CB -0.358 29.955 30.300 0.021 0.000 0.925 347 R HN 0.468 nan 8.270 nan 0.000 0.448 348 D N -1.636 118.966 120.400 0.337 0.000 2.766 348 D HA 0.034 4.674 4.640 0.000 0.000 0.284 348 D C 1.919 178.457 176.300 0.397 0.000 1.050 348 D CA 0.492 54.704 54.000 0.354 0.000 0.945 348 D CB -0.667 40.347 40.800 0.356 0.000 1.272 348 D HN 0.115 nan 8.370 nan 0.000 0.482 349 Y N 2.036 122.381 120.300 0.075 0.000 2.136 349 Y HA -0.064 4.486 4.550 0.000 0.000 0.271 349 Y C 1.265 177.199 175.900 0.056 0.000 1.252 349 Y CA 0.685 58.817 58.100 0.053 0.000 1.117 349 Y CB -0.908 37.577 38.460 0.041 0.000 0.932 349 Y HN 0.035 nan 8.280 nan 0.000 0.512 350 A N -1.951 121.015 122.820 0.244 0.000 2.569 350 A HA 0.600 4.920 4.320 0.000 0.000 0.292 350 A C -0.564 177.081 177.584 0.102 0.000 1.032 350 A CA -0.669 51.454 52.037 0.144 0.000 0.669 350 A CB 0.689 19.768 19.000 0.133 0.000 1.290 350 A HN 0.147 nan 8.150 nan 0.000 0.422 351 Q N 0.193 120.036 119.800 0.073 0.000 2.330 351 Q HA 0.342 4.682 4.340 0.000 0.000 0.290 351 Q C -0.807 175.216 176.000 0.038 0.000 0.805 351 Q CA 0.202 56.035 55.803 0.050 0.000 1.054 351 Q CB 1.217 29.980 28.738 0.041 0.000 1.367 351 Q HN 0.824 nan 8.270 nan 0.000 0.387 352 S N 0.390 116.115 115.700 0.041 0.000 2.689 352 S HA 0.491 4.961 4.470 0.000 0.000 0.274 352 S C -1.118 173.502 174.600 0.034 0.000 1.176 352 S CA -0.336 57.882 58.200 0.030 0.000 1.014 352 S CB 1.362 64.578 63.200 0.027 0.000 1.071 352 S HN 0.058 nan 8.310 nan 0.000 0.478 353 V N 5.568 125.499 119.914 0.028 0.000 2.513 353 V HA 0.645 4.765 4.120 0.000 0.000 0.299 353 V C 0.190 176.294 176.094 0.016 0.000 1.035 353 V CA -0.749 61.570 62.300 0.032 0.000 0.889 353 V CB 1.757 33.604 31.823 0.040 0.000 0.988 353 V HN 0.813 nan 8.190 nan 0.000 0.440 354 R N 4.359 124.862 120.500 0.005 0.000 2.439 354 R HA 0.612 4.952 4.340 0.000 0.000 0.310 354 R C -1.548 174.744 176.300 -0.014 0.000 0.955 354 R CA -0.672 55.415 56.100 -0.021 0.000 0.853 354 R CB 1.282 31.546 30.300 -0.060 0.000 1.171 354 R HN 0.680 nan 8.270 nan 0.000 0.449 355 L N 5.330 126.575 121.223 0.037 0.000 2.262 355 L HA 0.457 4.797 4.340 0.000 0.000 0.288 355 L C -0.658 176.319 176.870 0.180 0.000 1.035 355 L CA -0.846 54.090 54.840 0.159 0.000 0.820 355 L CB 1.504 43.657 42.059 0.158 0.000 1.204 355 L HN 0.293 nan 8.230 nan 0.000 0.424 356 V N 1.527 121.485 119.914 0.074 0.000 2.628 356 V HA 0.426 4.546 4.120 0.000 0.000 0.306 356 V C 0.349 176.360 176.094 -0.138 0.000 1.045 356 V CA -0.634 61.655 62.300 -0.018 0.000 0.905 356 V CB 2.187 33.830 31.823 -0.300 0.000 0.997 356 V HN 0.682 nan 8.190 nan 0.000 0.436 357 T N 2.871 117.309 114.554 -0.193 0.000 2.910 357 T HA 0.415 4.765 4.350 0.000 0.000 0.293 357 T C 1.032 175.667 174.700 -0.108 0.000 1.015 357 T CA 0.406 62.262 62.100 -0.406 0.000 1.094 357 T CB 1.643 70.364 68.868 -0.245 0.000 0.968 357 T HN 0.940 nan 8.240 nan 0.000 0.521 358 G N 1.184 109.909 108.800 -0.126 0.000 2.682 358 G HA2 0.325 4.285 3.960 0.000 0.000 0.221 358 G HA3 0.325 4.285 3.960 0.000 0.000 0.221 358 G C 0.131 175.040 174.900 0.015 0.000 1.386 358 G CA 0.133 45.231 45.100 -0.003 0.000 0.909 358 G HN 0.908 nan 8.290 nan 0.000 0.558 364 G N 0.968 109.767 108.800 -0.002 0.000 2.040 364 G HA2 0.395 4.355 3.960 0.000 0.000 0.195 364 G HA3 0.395 4.355 3.960 0.000 0.000 0.195 364 G C -0.925 173.958 174.900 -0.028 0.000 2.245 364 G CA -0.574 44.518 45.100 -0.013 0.000 0.911 364 G HN 0.276 nan 8.290 nan 0.000 0.566 365 E N 1.557 121.741 120.200 -0.026 0.000 2.250 365 E HA 0.464 4.814 4.350 0.000 0.000 0.269 365 E C 0.277 176.786 176.600 -0.151 0.000 1.018 365 E CA -1.100 55.267 56.400 -0.056 0.000 0.873 365 E CB 1.765 31.466 29.700 0.001 0.000 1.134 365 E HN 0.368 nan 8.360 nan 0.000 0.403 366 L N 3.394 124.457 121.223 -0.266 0.000 3.152 366 L HA -0.219 4.121 4.340 0.000 0.000 0.321 366 L C -0.010 176.254 176.870 -1.010 0.000 0.979 366 L CA 0.804 55.269 54.840 -0.625 0.000 0.936 366 L CB -0.982 40.571 42.059 -0.844 0.000 1.465 366 L HN 0.403 nan 8.230 nan 0.000 0.505 367 D N 2.356 122.368 120.400 -0.647 0.000 2.426 367 D HA -0.158 4.482 4.640 0.000 0.000 0.271 367 D C 0.886 176.876 176.300 -0.516 0.000 1.376 367 D CA 0.123 53.839 54.000 -0.473 0.000 1.149 367 D CB -0.240 40.392 40.800 -0.281 0.000 1.118 367 D HN 0.557 nan 8.370 nan 0.000 0.529 368 W N 1.383 122.537 121.300 -0.244 0.000 2.354 368 W HA -0.146 4.514 4.660 0.000 0.000 0.315 368 W C 2.241 178.545 176.519 -0.359 0.000 1.206 368 W CA 0.785 57.936 57.345 -0.324 0.000 1.290 368 W CB -0.085 29.079 29.460 -0.494 0.000 1.152 368 W HN 0.384 nan 8.180 nan 0.000 0.489 369 E N -0.056 119.945 120.200 -0.333 0.000 2.463 369 E HA -0.048 4.302 4.350 0.000 0.000 0.191 369 E C 1.381 177.962 176.600 -0.031 0.000 1.083 369 E CA 0.315 56.645 56.400 -0.115 0.000 0.872 369 E CB -0.581 29.060 29.700 -0.098 0.000 0.966 369 E HN 0.402 nan 8.360 nan 0.000 0.491 370 N N 0.547 119.215 118.700 -0.052 0.000 2.368 370 N HA 0.021 4.761 4.740 0.000 0.000 0.176 370 N C 1.691 177.209 175.510 0.013 0.000 1.021 370 N CA 0.369 53.399 53.050 -0.034 0.000 0.888 370 N CB 0.201 38.645 38.487 -0.072 0.000 0.995 370 N HN 0.267 nan 8.380 nan 0.000 0.437 371 L N 0.516 121.771 121.223 0.053 0.000 2.068 371 L HA 0.071 4.411 4.340 0.000 0.000 0.204 371 L C 2.230 179.219 176.870 0.199 0.000 1.076 371 L CA 0.694 55.621 54.840 0.147 0.000 0.753 371 L CB -0.331 41.898 42.059 0.283 0.000 0.910 371 L HN 0.040 nan 8.230 nan 0.000 0.439 372 A N 0.158 123.112 122.820 0.223 0.000 2.239 372 A HA 0.311 4.631 4.320 0.000 0.000 0.209 372 A C 1.170 178.840 177.584 0.144 0.000 1.171 372 A CA 0.603 52.764 52.037 0.207 0.000 0.768 372 A CB -0.655 18.499 19.000 0.255 0.000 0.790 372 A HN 0.307 nan 8.150 nan 0.000 0.478 373 A N -0.430 122.457 122.820 0.112 0.000 2.271 373 A HA 0.659 4.979 4.320 0.000 0.000 0.288 373 A C 0.143 177.771 177.584 0.074 0.000 1.094 373 A CA -0.331 51.755 52.037 0.083 0.000 0.828 373 A CB 0.547 19.584 19.000 0.061 0.000 1.091 373 A HN 0.443 nan 8.150 nan 0.000 0.493 374 E N -0.592 119.645 120.200 0.062 0.000 2.388 374 E HA 0.411 4.761 4.350 0.000 0.000 0.282 374 E C -1.401 175.230 176.600 0.051 0.000 1.026 374 E CA -0.417 56.018 56.400 0.058 0.000 0.820 374 E CB 1.149 30.888 29.700 0.065 0.000 1.226 374 E HN 0.638 nan 8.360 nan 0.000 0.432 375 K N 2.962 123.396 120.400 0.057 0.000 2.887 375 K HA 0.010 4.330 4.320 0.000 0.000 0.118 375 K C -1.356 175.287 176.600 0.071 0.000 1.111 375 K CA 0.146 56.471 56.287 0.063 0.000 1.070 375 K CB 0.196 32.730 32.500 0.058 0.000 0.936 375 K HN 0.589 nan 8.250 nan 0.000 0.362 376 Q N 0.341 120.183 119.800 0.069 0.000 2.348 376 Q HA 0.477 4.817 4.340 0.000 0.000 0.271 376 Q C -1.173 174.875 176.000 0.080 0.000 1.067 376 Q CA -0.700 55.144 55.803 0.068 0.000 0.839 376 Q CB 2.018 30.787 28.738 0.052 0.000 1.354 376 Q HN -0.052 nan 8.270 nan 0.000 0.447 377 T N 3.130 117.728 114.554 0.075 0.000 2.749 377 T HA 0.435 4.785 4.350 0.000 0.000 0.287 377 T C -0.303 174.432 174.700 0.058 0.000 0.970 377 T CA -0.593 61.557 62.100 0.083 0.000 0.980 377 T CB 0.321 69.242 68.868 0.088 0.000 0.924 377 T HN 0.408 nan 8.240 nan 0.000 0.456 378 L N 3.490 124.757 121.223 0.073 0.000 2.295 378 L HA 0.683 5.023 4.340 0.000 0.000 0.285 378 L C -0.523 176.350 176.870 0.005 0.000 1.035 378 L CA -1.070 53.763 54.840 -0.011 0.000 0.806 378 L CB 1.343 43.433 42.059 0.053 0.000 1.214 378 L HN 0.302 nan 8.230 nan 0.000 0.426 379 V N 3.438 123.283 119.914 -0.115 0.000 2.409 379 V HA 0.386 4.506 4.120 0.000 0.000 0.290 379 V C -0.555 175.500 176.094 -0.065 0.000 1.017 379 V CA -0.409 61.900 62.300 0.014 0.000 0.841 379 V CB 1.378 33.257 31.823 0.094 0.000 1.003 379 V HN 0.374 nan 8.190 nan 0.000 0.426 380 F N 4.170 124.165 119.950 0.075 0.000 2.410 380 F HA 0.607 5.134 4.527 0.000 0.000 0.349 380 F C -0.136 175.654 175.800 -0.016 0.000 1.117 380 F CA -0.661 57.379 58.000 0.066 0.000 1.104 380 F CB 0.931 39.962 39.000 0.051 0.000 1.122 380 F HN 0.349 nan 8.300 nan 0.000 0.483 381 Y N 2.711 122.963 120.300 -0.081 0.000 2.342 381 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 381 Y C 0.333 176.079 175.900 -0.257 0.000 1.067 381 Y CA -1.432 56.544 58.100 -0.206 0.000 1.128 381 Y CB 1.322 39.500 38.460 -0.470 0.000 1.200 381 Y HN 0.561 nan 8.280 nan 0.000 0.464 382 M N 1.918 121.461 119.600 -0.094 0.000 2.298 382 M HA -0.195 4.285 4.480 0.000 0.000 0.196 382 M C 0.424 176.475 176.300 -0.415 0.000 0.531 382 M CA 1.139 56.276 55.300 -0.272 0.000 0.459 382 M CB -1.502 30.882 32.600 -0.360 0.000 1.279 382 M HN 0.923 nan 8.290 nan 0.000 0.915 383 G N -1.053 107.701 108.800 -0.077 0.000 3.969 383 G HA2 0.461 4.421 3.960 0.000 0.000 0.291 383 G HA3 0.461 4.421 3.960 0.000 0.000 0.291 383 G C 0.530 175.540 174.900 0.184 0.000 1.016 383 G CA -0.362 44.803 45.100 0.109 0.000 0.819 383 G HN 0.342 nan 8.290 nan 0.000 0.493 384 L N 0.009 121.364 121.223 0.220 0.000 2.240 384 L HA 0.171 4.511 4.340 0.000 0.000 0.211 384 L C 1.991 178.903 176.870 0.070 0.000 1.106 384 L CA 1.125 56.035 54.840 0.117 0.000 0.793 384 L CB -0.101 42.008 42.059 0.082 0.000 0.927 384 L HN 0.241 nan 8.230 nan 0.000 0.446 385 N N -1.203 117.527 118.700 0.051 0.000 2.314 385 N HA 0.030 4.770 4.740 0.000 0.000 0.200 385 N C 0.639 176.020 175.510 -0.215 0.000 1.135 385 N CA -0.005 52.916 53.050 -0.215 0.000 0.835 385 N CB 0.268 38.461 38.487 -0.490 0.000 0.989 385 N HN 0.384 nan 8.380 nan 0.000 0.478 386 Q N -0.626 119.156 119.800 -0.030 0.000 2.057 386 Q HA 0.271 4.611 4.340 0.000 0.000 0.216 386 Q C 0.929 176.933 176.000 0.006 0.000 0.788 386 Q CA -0.212 55.608 55.803 0.028 0.000 1.053 386 Q CB 0.943 29.784 28.738 0.173 0.000 1.210 386 Q HN 0.281 nan 8.270 nan 0.000 0.455 387 A N 0.718 123.522 122.820 -0.028 0.000 1.877 387 A HA -0.104 4.216 4.320 0.000 0.000 0.216 387 A C 2.118 179.649 177.584 -0.088 0.000 1.186 387 A CA 1.882 53.874 52.037 -0.075 0.000 0.620 387 A CB -0.382 18.584 19.000 -0.057 0.000 0.822 387 A HN 0.382 nan 8.150 nan 0.000 0.443 388 A N -1.808 120.971 122.820 -0.068 0.000 1.930 388 A HA -0.048 4.272 4.320 0.000 0.000 0.217 388 A C 2.242 179.773 177.584 -0.089 0.000 1.175 388 A CA 2.082 54.074 52.037 -0.074 0.000 0.627 388 A CB -1.137 17.828 19.000 -0.058 0.000 0.815 388 A HN 0.381 nan 8.150 nan 0.000 0.443 389 T N -0.490 114.025 114.554 -0.065 0.000 3.051 389 T HA 0.096 4.446 4.350 0.000 0.000 0.269 389 T C 1.445 176.074 174.700 -0.119 0.000 1.127 389 T CA 0.899 62.965 62.100 -0.057 0.000 1.107 389 T CB -0.388 68.490 68.868 0.017 0.000 0.898 389 T HN 0.418 nan 8.240 nan 0.000 0.517 390 I N -0.234 120.253 120.570 -0.139 0.000 3.081 390 I HA 0.024 4.194 4.170 0.000 0.000 0.274 390 I C 2.518 178.449 176.117 -0.309 0.000 1.178 390 I CA 0.449 61.608 61.300 -0.236 0.000 1.460 390 I CB -0.083 37.794 38.000 -0.204 0.000 1.137 390 I HN 0.218 nan 8.210 nan 0.000 0.443 391 Q N 1.401 121.076 119.800 -0.208 0.000 2.020 391 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 391 Q C 1.904 177.791 176.000 -0.188 0.000 0.982 391 Q CA 1.857 57.562 55.803 -0.163 0.000 0.838 391 Q CB 0.070 28.739 28.738 -0.115 0.000 0.899 391 Q HN 0.463 nan 8.270 nan 0.000 0.423 392 E N 0.174 120.256 120.200 -0.197 0.000 2.077 392 E HA -0.152 4.198 4.350 0.000 0.000 0.193 392 E C 1.700 178.128 176.600 -0.287 0.000 0.989 392 E CA 0.869 57.151 56.400 -0.198 0.000 0.800 392 E CB 0.055 29.660 29.700 -0.159 0.000 0.746 392 E HN 0.237 nan 8.360 nan 0.000 0.452 393 K N 0.208 120.323 120.400 -0.474 0.000 2.487 393 K HA 0.005 4.325 4.320 0.000 0.000 0.192 393 K C 1.290 177.510 176.600 -0.633 0.000 1.027 393 K CA 0.187 56.027 56.287 -0.745 0.000 1.054 393 K CB 0.363 31.982 32.500 -1.469 0.000 0.824 393 K HN 0.046 nan 8.250 nan 0.000 0.510 394 L N 0.069 121.074 121.223 -0.362 0.000 2.467 394 L HA 0.112 4.452 4.340 0.000 0.000 0.213 394 L C 1.813 178.680 176.870 -0.005 0.000 1.053 394 L CA 0.641 55.427 54.840 -0.089 0.000 0.847 394 L CB 0.184 42.218 42.059 -0.042 0.000 1.075 394 L HN 0.030 nan 8.230 nan 0.000 0.479 395 I N -3.003 117.526 120.570 -0.070 0.000 2.617 395 I HA -0.009 4.161 4.170 0.000 0.000 0.256 395 I C 2.288 178.362 176.117 -0.072 0.000 1.167 395 I CA 1.009 62.280 61.300 -0.048 0.000 1.469 395 I CB -0.926 37.036 38.000 -0.064 0.000 1.098 395 I HN 0.094 nan 8.210 nan 0.000 0.436 396 A N 1.762 124.498 122.820 -0.140 0.000 1.898 396 A HA -0.049 4.272 4.320 0.000 0.000 0.216 396 A C 1.781 179.192 177.584 -0.289 0.000 1.181 396 A CA 1.222 53.108 52.037 -0.253 0.000 0.620 396 A CB -1.061 17.708 19.000 -0.385 0.000 0.819 396 A HN 0.457 nan 8.150 nan 0.000 0.442 397 F N -0.368 119.561 119.950 -0.035 0.000 2.695 397 F HA 0.349 4.876 4.527 0.000 0.000 0.301 397 F C 1.766 177.586 175.800 0.033 0.000 1.182 397 F CA 0.775 58.790 58.000 0.025 0.000 1.412 397 F CB 0.246 39.299 39.000 0.088 0.000 1.056 397 F HN 0.416 nan 8.300 nan 0.000 0.522 398 G N 0.083 108.950 108.800 0.112 0.000 2.284 398 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 398 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 398 G C 0.525 175.468 174.900 0.072 0.000 1.009 398 G CA -0.152 45.001 45.100 0.088 0.000 0.625 398 G HN 0.232 nan 8.290 nan 0.000 0.501 399 M N 2.516 122.170 119.600 0.090 0.000 2.251 399 M HA 0.299 4.779 4.480 0.000 0.000 0.343 399 M C 0.778 177.101 176.300 0.038 0.000 1.245 399 M CA 0.363 55.706 55.300 0.071 0.000 1.061 399 M CB 0.283 32.936 32.600 0.089 0.000 1.723 399 M HN 0.410 nan 8.290 nan 0.000 0.449 400 Q N 3.486 123.306 119.800 0.032 0.000 2.330 400 Q HA 0.114 4.454 4.340 0.000 0.000 0.279 400 Q C 1.000 177.007 176.000 0.011 0.000 1.024 400 Q CA 0.188 56.000 55.803 0.016 0.000 0.900 400 Q CB 0.669 29.415 28.738 0.013 0.000 1.221 400 Q HN 0.919 nan 8.270 nan 0.000 0.396 401 A N 3.110 125.930 122.820 -0.000 0.000 2.015 401 A HA -0.176 4.144 4.320 0.000 0.000 0.219 401 A C 1.227 178.810 177.584 -0.001 0.000 1.163 401 A CA 1.661 53.694 52.037 -0.006 0.000 0.646 401 A CB -0.169 18.823 19.000 -0.014 0.000 0.806 401 A HN 0.877 nan 8.150 nan 0.000 0.448 402 D N -1.424 118.977 120.400 0.001 0.000 2.325 402 D HA 0.046 4.686 4.640 0.000 0.000 0.225 402 D C 0.475 176.781 176.300 0.011 0.000 1.096 402 D CA -0.118 53.885 54.000 0.004 0.000 0.844 402 D CB -0.366 40.434 40.800 -0.001 0.000 0.925 402 D HN 0.160 nan 8.370 nan 0.000 0.513 403 M N 2.579 122.189 119.600 0.017 0.000 2.268 403 M HA 0.177 4.657 4.480 0.000 0.000 0.349 403 M C -2.341 173.984 176.300 0.041 0.000 1.485 403 M CA -1.714 53.603 55.300 0.028 0.000 1.094 403 M CB 0.771 33.395 32.600 0.040 0.000 1.843 403 M HN -0.080 nan 8.290 nan 0.000 0.460 404 P HA 0.188 nan 4.420 nan 0.000 0.268 404 P C -0.864 176.484 177.300 0.081 0.000 1.205 404 P CA -0.124 63.015 63.100 0.066 0.000 0.771 404 P CB 0.843 32.578 31.700 0.057 0.000 0.858 405 V N 1.581 121.552 119.914 0.095 0.000 3.159 405 V HA 0.849 4.969 4.120 0.000 0.000 0.308 405 V C -0.281 175.885 176.094 0.120 0.000 1.190 405 V CA -0.799 61.559 62.300 0.098 0.000 1.037 405 V CB 2.168 34.035 31.823 0.072 0.000 1.060 405 V HN 0.855 nan 8.190 nan 0.000 0.437 406 A N 2.234 125.119 122.820 0.108 0.000 2.604 406 A HA 0.908 5.228 4.320 0.000 0.000 0.295 406 A C -1.984 175.650 177.584 0.083 0.000 1.067 406 A CA -0.449 51.659 52.037 0.118 0.000 0.683 406 A CB 1.627 20.688 19.000 0.101 0.000 1.281 406 A HN 0.715 nan 8.150 nan 0.000 0.407 407 L N 1.314 122.581 121.223 0.073 0.000 2.362 407 L HA 0.645 4.985 4.340 0.000 0.000 0.275 407 L C -1.080 175.815 176.870 0.042 0.000 0.998 407 L CA -0.950 53.918 54.840 0.046 0.000 0.820 407 L CB 2.148 44.226 42.059 0.032 0.000 1.270 407 L HN 0.473 nan 8.230 nan 0.000 0.415 408 V N 2.824 122.752 119.914 0.023 0.000 2.350 408 V HA 0.303 4.423 4.120 0.000 0.000 0.285 408 V C -0.180 175.914 176.094 0.000 0.000 1.014 408 V CA -0.588 61.722 62.300 0.017 0.000 0.831 408 V CB 1.614 33.440 31.823 0.003 0.000 1.000 408 V HN 0.733 nan 8.190 nan 0.000 0.433 409 E N 4.877 125.087 120.200 0.016 0.000 2.191 409 E HA 0.321 4.671 4.350 0.000 0.000 0.278 409 E C 0.132 176.737 176.600 0.009 0.000 0.972 409 E CA -0.540 55.866 56.400 0.009 0.000 0.804 409 E CB 0.634 30.346 29.700 0.020 0.000 1.110 409 E HN 0.650 nan 8.360 nan 0.000 0.394 410 N N 2.430 121.125 118.700 -0.009 0.000 2.727 410 N HA -0.153 4.587 4.740 0.000 0.000 0.249 410 N C -0.223 175.267 175.510 -0.033 0.000 1.048 410 N CA 1.077 54.117 53.050 -0.016 0.000 0.714 410 N CB -1.354 37.130 38.487 -0.004 0.000 0.959 410 N HN 0.709 nan 8.380 nan 0.000 0.544 411 G N 0.148 108.911 108.800 -0.062 0.000 2.287 411 G HA2 0.198 4.158 3.960 0.000 0.000 0.235 411 G HA3 0.198 4.158 3.960 0.000 0.000 0.235 411 G C 1.054 175.797 174.900 -0.262 0.000 1.258 411 G CA 1.410 46.438 45.100 -0.121 0.000 0.884 411 G HN 1.111 nan 8.290 nan 0.000 0.518 412 T N -2.126 112.141 114.554 -0.479 0.000 6.974 412 T HA -0.310 4.040 4.350 0.000 0.000 0.287 412 T C 0.818 175.306 174.700 -0.354 0.000 2.146 412 T CA 1.950 63.462 62.100 -0.979 0.000 3.451 412 T CB -2.448 65.741 68.868 -1.131 0.000 1.630 412 T HN 2.259 nan 8.240 nan 0.000 1.173 413 S N 0.491 116.143 115.700 -0.080 0.000 2.687 413 S HA 0.699 5.169 4.470 0.000 0.000 0.283 413 S C 1.678 176.388 174.600 0.183 0.000 1.170 413 S CA -0.320 57.904 58.200 0.040 0.000 1.008 413 S CB 1.835 65.030 63.200 -0.007 0.000 1.026 413 S HN 1.516 nan 8.310 nan 0.000 0.541 414 V N -1.004 118.969 119.914 0.098 0.000 3.330 414 V HA 0.026 4.146 4.120 0.000 0.000 0.273 414 V C 1.242 177.104 176.094 -0.386 0.000 1.179 414 V CA 1.554 63.845 62.300 -0.015 0.000 1.174 414 V CB -1.821 29.984 31.823 -0.029 0.000 0.794 414 V HN 0.977 nan 8.190 nan 0.000 0.527 415 K N 0.236 120.475 120.400 -0.269 0.000 2.478 415 K HA 0.268 4.588 4.320 0.000 0.000 0.205 415 K C 0.654 177.198 176.600 -0.093 0.000 1.033 415 K CA -0.443 55.601 56.287 -0.404 0.000 1.091 415 K CB 0.196 32.577 32.500 -0.199 0.000 0.844 415 K HN 0.510 nan 8.250 nan 0.000 0.507 416 Q N 2.789 122.644 119.800 0.092 0.000 2.320 416 Q HA -0.081 4.259 4.340 0.000 0.000 0.311 416 Q C -0.775 175.373 176.000 0.248 0.000 1.083 416 Q CA 0.359 56.287 55.803 0.207 0.000 1.001 416 Q CB 0.551 29.495 28.738 0.344 0.000 1.074 416 Q HN 0.338 nan 8.270 nan 0.000 0.379 417 R N 3.191 123.775 120.500 0.140 0.000 2.445 417 R HA 0.531 4.871 4.340 0.000 0.000 0.308 417 R C -1.713 174.637 176.300 0.083 0.000 0.961 417 R CA -0.609 55.560 56.100 0.114 0.000 0.862 417 R CB 1.458 31.807 30.300 0.081 0.000 1.144 417 R HN 0.462 nan 8.270 nan 0.000 0.447 418 V N 5.222 125.182 119.914 0.077 0.000 2.487 418 V HA 0.492 4.612 4.120 0.000 0.000 0.298 418 V C -0.700 175.447 176.094 0.089 0.000 1.028 418 V CA -0.690 61.657 62.300 0.078 0.000 0.860 418 V CB 1.859 33.727 31.823 0.076 0.000 0.991 418 V HN 0.561 nan 8.190 nan 0.000 0.427 419 V N 4.855 124.825 119.914 0.093 0.000 2.789 419 V HA 0.729 4.849 4.120 0.000 0.000 0.311 419 V C -0.685 175.495 176.094 0.143 0.000 1.073 419 V CA -0.571 61.778 62.300 0.080 0.000 0.921 419 V CB 2.232 34.071 31.823 0.026 0.000 1.009 419 V HN 1.208 nan 8.190 nan 0.000 0.426 420 H N 1.244 120.320 119.070 0.009 0.000 2.933 420 H HA 0.973 5.529 4.556 0.000 0.000 0.310 420 H C -0.194 175.139 175.328 0.008 0.000 1.351 420 H CA -0.053 56.002 56.048 0.013 0.000 1.137 420 H CB 1.898 31.672 29.762 0.019 0.000 1.853 420 H HN 0.995 nan 8.280 nan 0.000 0.539 421 G N -0.626 108.236 108.800 0.103 0.000 2.600 421 G HA2 0.396 4.356 3.960 0.000 0.000 0.103 421 G HA3 0.396 4.356 3.960 0.000 0.000 0.103 421 G C -1.178 173.770 174.900 0.079 0.000 1.090 421 G CA -0.155 44.958 45.100 0.021 0.000 1.090 421 G HN 1.282 nan 8.290 nan 0.000 0.500 422 V N -0.675 119.258 119.914 0.031 0.000 2.960 422 V HA 0.702 4.822 4.120 0.000 0.000 0.315 422 V C 1.608 177.711 176.094 0.015 0.000 1.087 422 V CA -0.382 61.936 62.300 0.029 0.000 0.982 422 V CB 1.574 33.406 31.823 0.015 0.000 1.039 422 V HN 1.030 nan 8.190 nan 0.000 0.437 423 L N 2.067 123.300 121.223 0.016 0.000 2.089 423 L HA -0.162 4.178 4.340 0.000 0.000 0.213 423 L C 2.508 179.367 176.870 -0.018 0.000 1.079 423 L CA 2.704 57.545 54.840 0.003 0.000 0.758 423 L CB -0.119 41.945 42.059 0.009 0.000 0.891 423 L HN 1.143 nan 8.230 nan 0.000 0.433 424 T N -3.872 110.671 114.554 -0.019 0.000 3.308 424 T HA -0.104 4.246 4.350 0.000 0.000 0.255 424 T C 1.192 175.873 174.700 -0.031 0.000 1.162 424 T CA 0.595 62.677 62.100 -0.030 0.000 1.031 424 T CB -0.043 68.809 68.868 -0.027 0.000 0.973 424 T HN 0.550 nan 8.240 nan 0.000 0.544 425 Q N -0.840 118.943 119.800 -0.027 0.000 2.140 425 Q HA 0.425 4.765 4.340 0.000 0.000 0.227 425 Q C 1.661 177.643 176.000 -0.031 0.000 0.798 425 Q CA -0.317 55.468 55.803 -0.029 0.000 0.987 425 Q CB 0.302 29.024 28.738 -0.028 0.000 1.161 425 Q HN 0.400 nan 8.270 nan 0.000 0.480 426 L N 0.625 121.828 121.223 -0.033 0.000 1.941 426 L HA -0.219 4.121 4.340 0.000 0.000 0.224 426 L C 2.082 178.925 176.870 -0.045 0.000 1.081 426 L CA 2.118 56.934 54.840 -0.040 0.000 0.784 426 L CB -0.654 41.368 42.059 -0.061 0.000 0.894 426 L HN 0.417 nan 8.230 nan 0.000 0.436 427 G N -1.452 107.316 108.800 -0.054 0.000 2.485 427 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 427 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 427 G C 1.410 176.287 174.900 -0.037 0.000 1.115 427 G CA 1.088 46.158 45.100 -0.049 0.000 0.751 427 G HN 0.584 nan 8.290 nan 0.000 0.567 428 E N -0.406 119.773 120.200 -0.035 0.000 2.112 428 E HA 0.068 4.418 4.350 0.000 0.000 0.190 428 E C 2.426 179.010 176.600 -0.027 0.000 0.979 428 E CA 0.201 56.583 56.400 -0.031 0.000 0.814 428 E CB -0.109 29.572 29.700 -0.032 0.000 0.762 428 E HN 0.453 nan 8.360 nan 0.000 0.460 429 L N 0.043 121.250 121.223 -0.026 0.000 2.313 429 L HA 0.023 4.363 4.340 0.000 0.000 0.214 429 L C 2.349 179.211 176.870 -0.013 0.000 1.119 429 L CA 0.569 55.397 54.840 -0.020 0.000 0.809 429 L CB -0.123 41.926 42.059 -0.015 0.000 0.933 429 L HN 0.166 nan 8.230 nan 0.000 0.449 430 A N -0.731 122.079 122.820 -0.016 0.000 2.014 430 A HA -0.185 4.135 4.320 0.000 0.000 0.218 430 A C 2.073 179.652 177.584 -0.009 0.000 1.163 430 A CA 0.831 52.861 52.037 -0.012 0.000 0.652 430 A CB -0.276 18.713 19.000 -0.019 0.000 0.808 430 A HN 0.411 nan 8.150 nan 0.000 0.449 431 Q N -0.828 118.964 119.800 -0.014 0.000 2.291 431 Q HA 0.098 4.438 4.340 0.000 0.000 0.211 431 Q C 1.177 177.172 176.000 -0.008 0.000 0.925 431 Q CA 0.133 55.929 55.803 -0.012 0.000 0.949 431 Q CB -0.028 28.701 28.738 -0.016 0.000 1.015 431 Q HN 0.775 nan 8.270 nan 0.000 0.477 432 Q N -0.696 119.100 119.800 -0.006 0.000 2.149 432 Q HA 0.191 4.531 4.340 0.000 0.000 0.221 432 Q C -0.920 175.083 176.000 0.004 0.000 0.807 432 Q CA -0.132 55.669 55.803 -0.003 0.000 1.000 432 Q CB 1.178 29.911 28.738 -0.008 0.000 1.157 432 Q HN 0.113 nan 8.270 nan 0.000 0.487 433 V N -0.600 119.317 119.914 0.006 0.000 3.159 433 V HA 0.546 4.667 4.120 0.000 0.000 0.308 433 V C -0.710 175.390 176.094 0.011 0.000 1.190 433 V CA -1.002 61.304 62.300 0.011 0.000 1.037 433 V CB 2.210 34.041 31.823 0.013 0.000 1.060 433 V HN 0.098 nan 8.190 nan 0.000 0.437 434 E N -0.317 119.891 120.200 0.013 0.000 2.410 434 E HA 0.555 4.906 4.350 0.000 0.000 0.269 434 E C -1.027 175.581 176.600 0.015 0.000 0.937 434 E CA -0.801 55.608 56.400 0.014 0.000 0.793 434 E CB 2.240 31.948 29.700 0.012 0.000 1.314 434 E HN 0.606 nan 8.360 nan 0.000 0.447 435 S N 1.342 117.053 115.700 0.018 0.000 2.576 435 S HA 0.237 4.707 4.470 0.000 0.000 0.276 435 S C -2.238 172.370 174.600 0.013 0.000 1.339 435 S CA -1.032 57.178 58.200 0.017 0.000 1.039 435 S CB 0.227 63.442 63.200 0.024 0.000 0.902 435 S HN 0.192 nan 8.310 nan 0.000 0.516 436 P HA 0.620 nan 4.420 nan 0.000 0.290 436 P C -1.554 175.736 177.300 -0.017 0.000 1.276 436 P CA -0.504 62.595 63.100 -0.002 0.000 0.808 436 P CB 1.321 33.021 31.700 -0.000 0.000 0.966 437 A N 2.654 125.458 122.820 -0.028 0.000 2.587 437 A HA 0.779 5.099 4.320 0.000 0.000 0.293 437 A C -1.541 175.999 177.584 -0.072 0.000 1.087 437 A CA -0.664 51.350 52.037 -0.038 0.000 0.692 437 A CB 1.104 20.098 19.000 -0.009 0.000 1.291 437 A HN 0.455 nan 8.150 nan 0.000 0.407 438 L N 0.813 121.985 121.223 -0.085 0.000 2.323 438 L HA 0.643 4.983 4.340 0.000 0.000 0.265 438 L C -0.883 175.985 176.870 -0.003 0.000 1.012 438 L CA -0.694 54.080 54.840 -0.110 0.000 0.820 438 L CB 2.022 43.948 42.059 -0.221 0.000 1.334 438 L HN 0.617 nan 8.230 nan 0.000 0.427 439 I N 2.499 123.119 120.570 0.084 0.000 2.404 439 I HA 0.426 4.596 4.170 0.000 0.000 0.293 439 I C -0.679 175.580 176.117 0.237 0.000 0.992 439 I CA -0.408 60.977 61.300 0.142 0.000 1.149 439 I CB 2.023 40.088 38.000 0.109 0.000 1.315 439 I HN 0.351 nan 8.210 nan 0.000 0.446 440 I N 6.697 127.371 120.570 0.174 0.000 2.411 440 I HA 0.335 4.505 4.170 0.000 0.000 0.284 440 I C -0.712 175.515 176.117 0.183 0.000 1.012 440 I CA -0.736 60.670 61.300 0.176 0.000 1.119 440 I CB 1.782 39.847 38.000 0.108 0.000 1.261 440 I HN 0.171 nan 8.210 nan 0.000 0.448 441 V N 5.454 125.514 119.914 0.243 0.000 2.370 441 V HA 0.930 5.050 4.120 0.000 0.000 0.283 441 V C 0.435 176.626 176.094 0.162 0.000 1.023 441 V CA -0.254 62.172 62.300 0.210 0.000 0.857 441 V CB 1.137 33.141 31.823 0.301 0.000 0.985 441 V HN 1.005 nan 8.190 nan 0.000 0.443 442 G N 4.045 112.919 108.800 0.124 0.000 2.358 442 G HA2 0.245 4.205 3.960 0.000 0.000 0.303 442 G HA3 0.245 4.205 3.960 0.000 0.000 0.303 442 G C -0.345 174.611 174.900 0.093 0.000 1.537 442 G CA -0.903 44.262 45.100 0.109 0.000 0.928 442 G HN 0.452 nan 8.290 nan 0.000 0.656 443 R N -0.312 120.237 120.500 0.082 0.000 2.241 443 R HA -0.003 4.337 4.340 0.000 0.000 0.224 443 R C 2.703 179.097 176.300 0.157 0.000 1.101 443 R CA 1.742 57.870 56.100 0.046 0.000 0.995 443 R CB -0.221 30.033 30.300 -0.077 0.000 0.870 443 R HN 0.765 nan 8.270 nan 0.000 0.463 444 V N -2.726 117.320 119.914 0.219 0.000 2.720 444 V HA -0.132 3.988 4.120 0.000 0.000 0.256 444 V C 1.880 178.046 176.094 0.119 0.000 1.082 444 V CA 1.297 63.730 62.300 0.222 0.000 1.101 444 V CB -0.649 31.265 31.823 0.151 0.000 0.693 444 V HN 0.006 nan 8.190 nan 0.000 0.479 445 V N 1.127 121.092 119.914 0.085 0.000 2.688 445 V HA -0.195 3.925 4.120 0.000 0.000 0.256 445 V C 2.936 179.018 176.094 -0.020 0.000 1.084 445 V CA 2.038 64.356 62.300 0.029 0.000 1.103 445 V CB -1.204 30.643 31.823 0.040 0.000 0.688 445 V HN 0.676 nan 8.190 nan 0.000 0.480 446 A N -0.566 122.266 122.820 0.021 0.000 2.067 446 A HA 0.020 4.340 4.320 0.000 0.000 0.217 446 A C 2.086 179.673 177.584 0.005 0.000 1.156 446 A CA 0.845 52.884 52.037 0.002 0.000 0.683 446 A CB -0.382 18.631 19.000 0.021 0.000 0.808 446 A HN 0.519 nan 8.150 nan 0.000 0.455 447 L N -0.790 120.450 121.223 0.027 0.000 2.353 447 L HA -0.110 4.230 4.340 0.000 0.000 0.220 447 L C 2.560 179.431 176.870 0.001 0.000 1.133 447 L CA 0.869 55.711 54.840 0.002 0.000 0.798 447 L CB -0.356 41.684 42.059 -0.031 0.000 0.922 447 L HN 0.425 nan 8.230 nan 0.000 0.445 448 R N 0.165 120.647 120.500 -0.030 0.000 2.200 448 R HA -0.182 4.158 4.340 0.000 0.000 0.234 448 R C 1.379 177.662 176.300 -0.028 0.000 1.127 448 R CA 1.208 57.283 56.100 -0.043 0.000 0.989 448 R CB -0.116 30.104 30.300 -0.132 0.000 0.869 448 R HN 0.413 nan 8.270 nan 0.000 0.459 449 D N 0.063 120.449 120.400 -0.025 0.000 2.269 449 D HA -0.084 4.556 4.640 0.000 0.000 0.208 449 D C 1.183 177.499 176.300 0.026 0.000 0.963 449 D CA 1.061 55.063 54.000 0.004 0.000 0.864 449 D CB 0.291 41.098 40.800 0.012 0.000 0.936 449 D HN 0.302 nan 8.370 nan 0.000 0.505 450 K N -0.319 120.100 120.400 0.031 0.000 2.335 450 K HA 0.202 4.523 4.320 0.000 0.000 0.195 450 K C 1.754 178.394 176.600 0.066 0.000 1.058 450 K CA 0.135 56.449 56.287 0.045 0.000 0.988 450 K CB 0.832 33.357 32.500 0.042 0.000 0.880 450 K HN 0.054 nan 8.250 nan 0.000 0.513 451 L N 0.518 121.788 121.223 0.077 0.000 2.664 451 L HA 0.155 4.495 4.340 0.000 0.000 0.233 451 L C 0.461 177.452 176.870 0.201 0.000 1.113 451 L CA -0.417 54.501 54.840 0.130 0.000 0.896 451 L CB -0.243 41.892 42.059 0.126 0.000 1.163 451 L HN 0.076 nan 8.230 nan 0.000 0.497 452 N N 1.764 120.538 118.700 0.123 0.000 2.357 452 N HA -0.151 4.589 4.740 0.000 0.000 0.257 452 N C 0.511 176.134 175.510 0.189 0.000 1.250 452 N CA 0.540 53.643 53.050 0.088 0.000 0.862 452 N CB 0.413 38.917 38.487 0.027 0.000 1.066 452 N HN 0.371 nan 8.380 nan 0.000 0.468 453 W N 3.012 124.349 121.300 0.062 0.000 2.120 453 W HA 0.292 4.952 4.660 0.000 0.000 0.227 453 W C -0.690 175.903 176.519 0.123 0.000 0.910 453 W CA -0.484 56.896 57.345 0.059 0.000 1.111 453 W CB -0.307 29.167 29.460 0.024 0.000 0.887 453 W HN 0.265 nan 8.180 nan 0.000 0.598 454 F N 3.936 123.427 119.950 -0.765 0.000 2.397 454 F HA 0.498 5.025 4.527 0.000 0.000 0.331 454 F C 1.158 176.773 175.800 -0.308 0.000 1.090 454 F CA -0.611 56.950 58.000 -0.732 0.000 1.065 454 F CB 1.547 39.822 39.000 -1.208 0.000 1.184 454 F HN -0.196 nan 8.300 nan 0.000 0.499 455 S N 4.133 119.383 115.700 -0.750 0.000 2.568 455 S HA 0.096 4.566 4.470 0.000 0.000 0.282 455 S C -0.434 173.839 174.600 -0.545 0.000 1.338 455 S CA -0.546 57.309 58.200 -0.576 0.000 1.045 455 S CB 0.336 63.198 63.200 -0.563 0.000 0.873 455 S HN 0.730 nan 8.310 nan 0.000 0.516 456 N N 1.314 119.710 118.700 -0.508 0.000 2.384 456 N HA 0.538 5.278 4.740 0.000 0.000 0.301 456 N C -1.337 173.767 175.510 -0.675 0.000 1.133 456 N CA -0.383 52.447 53.050 -0.368 0.000 0.853 456 N CB 1.173 39.567 38.487 -0.155 0.000 1.241 456 N HN 0.820 nan 8.380 nan 0.000 0.502 457 H N 0.000 119.049 119.070 -0.035 0.000 2.539 457 H HA 0.000 4.556 4.556 0.000 0.000 0.296 457 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 457 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 457 H HN 0.000 nan 8.280 nan 0.000 0.496